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 1zd8_1_A DATA FIRST_RESID 6 DATA SEQUENCE LLRAVIMGAP GSGKGTVSSR ITTHFELKHL SSGDLLRDNM LRGTEIGVLA DATA SEQUENCE KAFIDQGKLI PDDVMTRLAL HELKNLTQYS WLLDGFPRTL PQAEALDRAY DATA SEQUENCE QIDTVINLNV PFEVIKQRLT ARWIHPASGR VYNIEFNPPK TVGIDDLTGE DATA SEQUENCE PLIQREDDKP ETVIKRLKAY EDQTKPVLEY YQKKGVLETF SGTETNKIWP DATA SEQUENCE YVYAFLQTKV PQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.776 176.870 -0.157 0.000 1.165 6 L CA 0.000 54.765 54.840 -0.125 0.000 0.813 6 L CB 0.000 41.949 42.059 -0.183 0.000 0.961 7 L N 3.460 124.607 121.223 -0.126 0.000 2.410 7 L HA 0.392 4.489 4.340 -0.405 0.000 0.273 7 L C -0.247 176.528 176.870 -0.158 0.000 1.152 7 L CA 0.476 55.252 54.840 -0.106 0.000 0.855 7 L CB 0.225 42.249 42.059 -0.057 0.000 1.129 7 L HN 0.444 nan 8.230 nan 0.000 0.463 8 R N 5.585 126.020 120.500 -0.108 0.000 2.363 8 R HA 0.648 4.745 4.340 -0.405 0.000 0.297 8 R C -1.058 175.289 176.300 0.079 0.000 1.208 8 R CA -0.413 55.654 56.100 -0.055 0.000 1.121 8 R CB 1.062 31.299 30.300 -0.105 0.000 1.124 8 R HN 0.718 nan 8.270 nan 0.000 0.561 9 A N 1.956 124.865 122.820 0.148 0.000 2.401 9 A HA 0.761 4.838 4.320 -0.405 0.000 0.310 9 A C -0.660 177.017 177.584 0.155 0.000 1.075 9 A CA -0.612 51.499 52.037 0.124 0.000 0.746 9 A CB 1.869 20.930 19.000 0.103 0.000 1.277 9 A HN 0.275 nan 8.150 nan 0.000 0.425 10 V N 2.195 122.161 119.914 0.087 0.000 2.628 10 V HA 0.563 4.440 4.120 -0.405 0.000 0.306 10 V C -0.445 175.697 176.094 0.081 0.000 1.045 10 V CA -0.467 61.885 62.300 0.087 0.000 0.905 10 V CB 1.766 33.591 31.823 0.004 0.000 0.997 10 V HN 0.827 nan 8.190 nan 0.000 0.436 11 I N 4.296 124.935 120.570 0.114 0.000 2.509 11 I HA 0.647 4.574 4.170 -0.405 0.000 0.293 11 I C -0.751 175.446 176.117 0.133 0.000 1.020 11 I CA -0.511 60.858 61.300 0.115 0.000 1.088 11 I CB 1.595 39.658 38.000 0.106 0.000 1.267 11 I HN 0.624 nan 8.210 nan 0.000 0.430 12 M N 5.911 125.596 119.600 0.142 0.000 2.591 12 M HA 0.763 5.000 4.480 -0.405 0.000 0.306 12 M C -0.529 175.884 176.300 0.188 0.000 1.190 12 M CA -0.678 54.733 55.300 0.184 0.000 0.889 12 M CB 2.367 35.084 32.600 0.194 0.000 1.728 12 M HN 0.698 nan 8.290 nan 0.000 0.458 13 G N 0.756 109.690 108.800 0.224 0.000 2.498 13 G HA2 0.578 4.295 3.960 -0.405 0.000 0.301 13 G HA3 0.578 4.295 3.960 -0.405 0.000 0.301 13 G C -1.658 173.169 174.900 -0.122 0.000 1.577 13 G CA -0.624 44.547 45.100 0.118 0.000 0.868 13 G HN 0.934 nan 8.290 nan 0.000 0.599 14 A N 1.865 124.445 122.820 -0.400 0.000 2.448 14 A HA 0.728 4.805 4.320 -0.405 0.000 0.239 14 A C -1.981 175.306 177.584 -0.495 0.000 1.080 14 A CA -0.765 50.659 52.037 -1.020 0.000 0.779 14 A CB -0.285 18.364 19.000 -0.586 0.000 1.026 14 A HN 0.463 nan 8.150 nan 0.000 0.499 15 P HA 0.222 nan 4.420 nan 0.000 0.265 15 P C 0.978 178.191 177.300 -0.144 0.000 1.187 15 P CA 1.885 64.867 63.100 -0.197 0.000 0.766 15 P CB 0.470 32.088 31.700 -0.137 0.000 0.820 16 G N 2.231 110.979 108.800 -0.087 0.000 2.184 16 G HA2 -0.312 3.405 3.960 -0.405 0.000 0.264 16 G HA3 -0.312 3.405 3.960 -0.405 0.000 0.264 16 G C 1.060 175.935 174.900 -0.041 0.000 0.975 16 G CA 0.589 45.655 45.100 -0.055 0.000 0.642 16 G HN 0.628 nan 8.290 nan 0.000 0.536 17 S N -0.429 115.239 115.700 -0.054 0.000 2.562 17 S HA 0.405 4.632 4.470 -0.405 0.000 0.221 17 S C 2.160 176.767 174.600 0.011 0.000 0.975 17 S CA 1.354 59.543 58.200 -0.019 0.000 0.918 17 S CB 0.200 63.385 63.200 -0.024 0.000 0.772 17 S HN 2.371 nan 8.310 nan 0.000 0.531 18 G N 1.579 110.378 108.800 -0.000 0.000 2.141 18 G HA2 -0.303 3.414 3.960 -0.405 0.000 0.231 18 G HA3 -0.303 3.414 3.960 -0.405 0.000 0.231 18 G C 0.627 175.525 174.900 -0.002 0.000 0.984 18 G CA 0.422 45.524 45.100 0.002 0.000 0.660 18 G HN 0.558 nan 8.290 nan 0.000 0.525 19 K N 0.379 120.782 120.400 0.004 0.000 2.063 19 K HA -0.002 4.075 4.320 -0.405 0.000 0.208 19 K C 2.720 179.320 176.600 -0.001 0.000 1.048 19 K CA 2.202 58.499 56.287 0.016 0.000 0.928 19 K CB -0.759 31.764 32.500 0.037 0.000 0.713 19 K HN 0.474 nan 8.250 nan 0.000 0.442 20 G N -0.079 108.719 108.800 -0.004 0.000 2.446 20 G HA2 -0.265 3.452 3.960 -0.405 0.000 0.217 20 G HA3 -0.265 3.452 3.960 -0.405 0.000 0.217 20 G C 1.439 176.301 174.900 -0.063 0.000 1.168 20 G CA 1.507 46.603 45.100 -0.007 0.000 0.771 20 G HN 0.355 nan 8.290 nan 0.000 0.551 21 T N 0.616 115.118 114.554 -0.087 0.000 2.737 21 T HA -0.089 4.018 4.350 -0.405 0.000 0.265 21 T C 2.569 177.130 174.700 -0.232 0.000 1.038 21 T CA 1.237 63.245 62.100 -0.154 0.000 1.144 21 T CB -0.302 68.483 68.868 -0.139 0.000 0.866 21 T HN 0.049 nan 8.240 nan 0.000 0.434 22 V N 1.483 121.302 119.914 -0.158 0.000 2.295 22 V HA -0.173 3.704 4.120 -0.405 0.000 0.246 22 V C 2.721 178.714 176.094 -0.168 0.000 1.049 22 V CA 1.833 64.045 62.300 -0.147 0.000 1.024 22 V CB -0.796 31.046 31.823 0.031 0.000 0.648 22 V HN 0.430 nan 8.190 nan 0.000 0.447 23 S N -0.399 115.208 115.700 -0.155 0.000 2.368 23 S HA -0.221 4.006 4.470 -0.405 0.000 0.225 23 S C 2.238 176.610 174.600 -0.381 0.000 1.030 23 S CA 1.781 59.809 58.200 -0.285 0.000 0.999 23 S CB -0.384 62.608 63.200 -0.348 0.000 0.844 23 S HN 0.623 nan 8.310 nan 0.000 0.459 24 S N 1.204 116.735 115.700 -0.282 0.000 2.368 24 S HA -0.068 4.159 4.470 -0.405 0.000 0.225 24 S C 1.957 176.392 174.600 -0.275 0.000 1.030 24 S CA 0.915 58.976 58.200 -0.232 0.000 0.999 24 S CB -0.150 62.948 63.200 -0.169 0.000 0.844 24 S HN 0.436 nan 8.310 nan 0.000 0.459 25 R N 0.222 120.479 120.500 -0.406 0.000 2.096 25 R HA 0.058 4.155 4.340 -0.405 0.000 0.235 25 R C 2.292 178.468 176.300 -0.207 0.000 1.127 25 R CA 1.638 57.407 56.100 -0.552 0.000 0.968 25 R CB -0.481 28.987 30.300 -1.387 0.000 0.861 25 R HN 0.465 nan 8.270 nan 0.000 0.440 26 I N 0.270 120.818 120.570 -0.036 0.000 2.226 26 I HA -0.269 3.658 4.170 -0.405 0.000 0.245 26 I C 2.006 178.267 176.117 0.240 0.000 1.100 26 I CA 1.443 62.938 61.300 0.325 0.000 1.374 26 I CB -0.386 37.743 38.000 0.215 0.000 1.057 26 I HN 0.180 nan 8.210 nan 0.000 0.413 27 T N -0.281 114.278 114.554 0.009 0.000 2.788 27 T HA -0.154 3.953 4.350 -0.405 0.000 0.268 27 T C 1.896 176.575 174.700 -0.036 0.000 1.044 27 T CA 1.882 63.985 62.100 0.005 0.000 1.139 27 T CB -0.356 68.483 68.868 -0.048 0.000 0.867 27 T HN 0.354 nan 8.240 nan 0.000 0.454 28 T N 1.014 115.474 114.554 -0.157 0.000 2.746 28 T HA -0.116 3.991 4.350 -0.405 0.000 0.267 28 T C 1.637 176.107 174.700 -0.383 0.000 1.039 28 T CA 1.071 62.978 62.100 -0.322 0.000 1.142 28 T CB -0.246 68.309 68.868 -0.522 0.000 0.866 28 T HN 0.507 nan 8.240 nan 0.000 0.444 29 H N -1.315 117.680 119.070 -0.124 0.000 2.592 29 H HA 0.308 4.645 4.556 -0.365 0.000 0.265 29 H C -0.214 174.805 175.328 -0.516 0.000 0.955 29 H CA 0.210 56.064 56.048 -0.323 0.000 1.175 29 H CB 0.295 29.767 29.762 -0.483 0.000 1.433 29 H HN 0.304 nan 8.280 nan 0.000 0.537 30 F N 0.529 120.567 119.950 0.147 0.000 2.577 30 F HA 0.233 4.499 4.527 -0.436 0.000 0.318 30 F C 0.547 176.393 175.800 0.078 0.000 1.065 30 F CA -1.277 56.797 58.000 0.123 0.000 0.929 30 F CB 1.839 40.916 39.000 0.128 0.000 1.237 30 F HN -0.233 nan 8.300 nan 0.000 0.468 31 E N 3.139 123.507 120.200 0.280 0.000 1.814 31 E HA 0.461 4.568 4.350 -0.405 0.000 0.264 31 E C -1.545 175.164 176.600 0.182 0.000 1.179 31 E CA -0.032 56.476 56.400 0.179 0.000 0.972 31 E CB -0.344 29.445 29.700 0.147 0.000 1.077 31 E HN 0.498 nan 8.360 nan 0.000 0.417 32 L N 0.615 121.937 121.223 0.166 0.000 2.720 32 L HA 0.648 4.745 4.340 -0.405 0.000 0.261 32 L C -1.200 175.742 176.870 0.121 0.000 1.046 32 L CA -1.077 53.862 54.840 0.166 0.000 0.886 32 L CB 1.240 43.404 42.059 0.175 0.000 1.493 32 L HN -0.207 nan 8.230 nan 0.000 0.407 33 K N 0.577 121.062 120.400 0.142 0.000 2.213 33 K HA 0.326 4.403 4.320 -0.405 0.000 0.270 33 K C -1.057 175.633 176.600 0.150 0.000 1.002 33 K CA -0.211 56.118 56.287 0.069 0.000 0.868 33 K CB 1.163 33.654 32.500 -0.015 0.000 1.093 33 K HN 0.890 nan 8.250 nan 0.000 0.454 34 H N 4.411 123.478 119.070 -0.004 0.000 2.782 34 H HA 0.233 4.551 4.556 -0.398 0.000 0.285 34 H C -0.786 174.519 175.328 -0.040 0.000 1.093 34 H CA -0.505 55.544 56.048 0.001 0.000 1.410 34 H CB 0.381 30.140 29.762 -0.005 0.000 1.439 34 H HN 0.320 nan 8.280 nan 0.000 0.469 35 L N 5.496 126.704 121.223 -0.024 0.000 2.313 35 L HA 0.156 4.253 4.340 -0.405 0.000 0.273 35 L C 0.203 176.965 176.870 -0.181 0.000 1.028 35 L CA -0.460 54.274 54.840 -0.176 0.000 0.871 35 L CB 1.293 43.220 42.059 -0.220 0.000 1.242 35 L HN 0.466 nan 8.230 nan 0.000 0.434 36 S N 0.596 116.102 115.700 -0.323 0.000 2.438 36 S HA 0.183 4.410 4.470 -0.405 0.000 0.293 36 S C 1.308 175.838 174.600 -0.117 0.000 1.141 36 S CA -0.298 57.767 58.200 -0.224 0.000 1.080 36 S CB 1.294 64.284 63.200 -0.349 0.000 0.978 36 S HN 0.693 nan 8.310 nan 0.000 0.479 37 S N 4.568 120.251 115.700 -0.028 0.000 2.368 37 S HA -0.045 4.182 4.470 -0.405 0.000 0.225 37 S C 2.024 176.614 174.600 -0.018 0.000 1.030 37 S CA 1.144 59.339 58.200 -0.010 0.000 0.999 37 S CB -1.269 61.985 63.200 0.091 0.000 0.844 37 S HN 0.892 nan 8.310 nan 0.000 0.459 38 G N 1.859 110.656 108.800 -0.005 0.000 2.418 38 G HA2 -0.171 3.546 3.960 -0.405 0.000 0.217 38 G HA3 -0.171 3.546 3.960 -0.405 0.000 0.217 38 G C 1.140 176.020 174.900 -0.034 0.000 1.158 38 G CA 1.021 46.117 45.100 -0.007 0.000 0.771 38 G HN 0.492 nan 8.290 nan 0.000 0.545 39 D N 0.049 120.410 120.400 -0.064 0.000 2.144 39 D HA -0.079 4.318 4.640 -0.405 0.000 0.200 39 D C 2.380 178.634 176.300 -0.077 0.000 0.978 39 D CA 0.455 54.407 54.000 -0.079 0.000 0.833 39 D CB -0.308 40.419 40.800 -0.121 0.000 0.961 39 D HN 0.244 nan 8.370 nan 0.000 0.470 40 L N 0.607 121.777 121.223 -0.088 0.000 2.017 40 L HA -0.116 3.981 4.340 -0.405 0.000 0.208 40 L C 2.117 178.950 176.870 -0.061 0.000 1.073 40 L CA 1.428 56.217 54.840 -0.085 0.000 0.745 40 L CB -0.585 41.410 42.059 -0.107 0.000 0.894 40 L HN 0.001 nan 8.230 nan 0.000 0.432 41 L N -0.866 120.329 121.223 -0.047 0.000 2.046 41 L HA -0.203 3.894 4.340 -0.405 0.000 0.208 41 L C 2.770 179.628 176.870 -0.021 0.000 1.077 41 L CA 1.460 56.283 54.840 -0.028 0.000 0.747 41 L CB -0.507 41.545 42.059 -0.011 0.000 0.896 41 L HN 0.217 nan 8.230 nan 0.000 0.432 42 R N -0.372 120.114 120.500 -0.024 0.000 2.115 42 R HA -0.160 3.937 4.340 -0.405 0.000 0.226 42 R C 1.899 178.184 176.300 -0.025 0.000 1.100 42 R CA 1.436 57.524 56.100 -0.020 0.000 0.980 42 R CB -0.292 29.996 30.300 -0.020 0.000 0.875 42 R HN 0.314 nan 8.270 nan 0.000 0.445 43 D N 0.547 120.926 120.400 -0.035 0.000 2.117 43 D HA -0.128 4.269 4.640 -0.405 0.000 0.198 43 D C 1.568 177.849 176.300 -0.030 0.000 0.982 43 D CA 1.121 55.100 54.000 -0.035 0.000 0.828 43 D CB -0.055 40.718 40.800 -0.045 0.000 0.967 43 D HN 0.101 nan 8.370 nan 0.000 0.464 44 N N -0.481 118.200 118.700 -0.032 0.000 2.166 44 N HA -0.114 4.383 4.740 -0.405 0.000 0.186 44 N C 1.907 177.405 175.510 -0.019 0.000 1.019 44 N CA 0.842 53.875 53.050 -0.028 0.000 0.856 44 N CB -0.122 38.345 38.487 -0.033 0.000 0.993 44 N HN 0.357 nan 8.380 nan 0.000 0.426 45 M N 0.312 119.904 119.600 -0.013 0.000 2.117 45 M HA -0.158 4.079 4.480 -0.405 0.000 0.262 45 M C 2.183 178.477 176.300 -0.010 0.000 1.065 45 M CA 1.107 56.403 55.300 -0.007 0.000 1.114 45 M CB -0.245 32.355 32.600 -0.002 0.000 1.361 45 M HN 0.076 nan 8.290 nan 0.000 0.408 46 L N 0.473 121.688 121.223 -0.014 0.000 2.046 46 L HA -0.161 3.936 4.340 -0.405 0.000 0.208 46 L C 2.241 179.102 176.870 -0.015 0.000 1.077 46 L CA 1.910 56.741 54.840 -0.015 0.000 0.747 46 L CB -0.428 41.620 42.059 -0.018 0.000 0.896 46 L HN 0.147 nan 8.230 nan 0.000 0.432 47 R N -0.470 120.020 120.500 -0.017 0.000 2.307 47 R HA 0.140 4.237 4.340 -0.405 0.000 0.199 47 R C 1.167 177.459 176.300 -0.014 0.000 1.000 47 R CA 0.633 56.723 56.100 -0.016 0.000 1.023 47 R CB -0.290 29.998 30.300 -0.019 0.000 0.908 47 R HN 0.596 nan 8.270 nan 0.000 0.473 48 G N 1.931 110.723 108.800 -0.013 0.000 2.160 48 G HA2 -0.324 3.393 3.960 -0.405 0.000 0.251 48 G HA3 -0.324 3.393 3.960 -0.405 0.000 0.251 48 G C 0.361 175.254 174.900 -0.012 0.000 1.008 48 G CA 0.610 45.703 45.100 -0.010 0.000 0.724 48 G HN 0.472 nan 8.290 nan 0.000 0.514 49 T N -2.688 111.857 114.554 -0.016 0.000 2.802 49 T HA 0.486 4.593 4.350 -0.405 0.000 0.305 49 T C 1.321 176.012 174.700 -0.015 0.000 1.053 49 T CA 0.453 62.541 62.100 -0.020 0.000 1.058 49 T CB 1.334 70.184 68.868 -0.030 0.000 0.988 49 T HN 0.066 nan 8.240 nan 0.000 0.539 50 E N 0.251 120.441 120.200 -0.018 0.000 2.077 50 E HA -0.099 4.008 4.350 -0.405 0.000 0.193 50 E C 2.129 178.728 176.600 -0.002 0.000 0.989 50 E CA 0.900 57.294 56.400 -0.009 0.000 0.800 50 E CB -0.186 29.507 29.700 -0.012 0.000 0.746 50 E HN 0.612 nan 8.360 nan 0.000 0.452 51 I N 0.559 121.119 120.570 -0.016 0.000 2.394 51 I HA -0.131 3.796 4.170 -0.405 0.000 0.251 51 I C 2.401 178.520 176.117 0.004 0.000 1.136 51 I CA 1.109 62.403 61.300 -0.010 0.000 1.425 51 I CB -1.673 36.303 38.000 -0.040 0.000 1.079 51 I HN 0.050 nan 8.210 nan 0.000 0.425 52 G N 0.879 109.677 108.800 -0.005 0.000 2.446 52 G HA2 -0.173 3.544 3.960 -0.405 0.000 0.217 52 G HA3 -0.173 3.544 3.960 -0.405 0.000 0.217 52 G C 1.823 176.734 174.900 0.018 0.000 1.168 52 G CA 1.045 46.147 45.100 0.003 0.000 0.771 52 G HN 0.285 nan 8.290 nan 0.000 0.551 53 V N 0.925 120.849 119.914 0.016 0.000 2.358 53 V HA -0.108 3.769 4.120 -0.405 0.000 0.246 53 V C 2.670 178.789 176.094 0.042 0.000 1.047 53 V CA 1.574 63.885 62.300 0.019 0.000 1.035 53 V CB -0.505 31.322 31.823 0.008 0.000 0.658 53 V HN 0.402 nan 8.190 nan 0.000 0.452 54 L N 0.464 121.726 121.223 0.065 0.000 2.012 54 L HA -0.180 3.917 4.340 -0.405 0.000 0.210 54 L C 2.559 179.566 176.870 0.228 0.000 1.073 54 L CA 2.014 56.938 54.840 0.141 0.000 0.748 54 L CB -0.556 41.592 42.059 0.149 0.000 0.891 54 L HN 0.285 nan 8.230 nan 0.000 0.431 55 A N -0.044 122.863 122.820 0.144 0.000 1.883 55 A HA -0.314 3.763 4.320 -0.405 0.000 0.217 55 A C 2.422 180.092 177.584 0.144 0.000 1.186 55 A CA 2.246 54.365 52.037 0.138 0.000 0.624 55 A CB -0.726 18.309 19.000 0.057 0.000 0.822 55 A HN 0.522 nan 8.150 nan 0.000 0.444 56 K N -0.424 120.026 120.400 0.083 0.000 2.063 56 K HA -0.137 3.940 4.320 -0.405 0.000 0.208 56 K C 2.167 178.793 176.600 0.043 0.000 1.048 56 K CA 1.299 57.617 56.287 0.052 0.000 0.928 56 K CB -0.357 32.157 32.500 0.023 0.000 0.713 56 K HN 0.387 nan 8.250 nan 0.000 0.442 57 A N 0.515 123.352 122.820 0.028 0.000 1.908 57 A HA -0.156 3.921 4.320 -0.405 0.000 0.218 57 A C 1.923 179.417 177.584 -0.148 0.000 1.181 57 A CA 1.465 53.454 52.037 -0.080 0.000 0.627 57 A CB -0.747 18.168 19.000 -0.142 0.000 0.818 57 A HN 0.351 nan 8.150 nan 0.000 0.445 58 F N -0.380 119.571 119.950 0.000 0.000 2.128 58 F HA -0.009 4.275 4.527 -0.405 0.000 0.295 58 F C 2.203 178.006 175.800 0.005 0.000 1.100 58 F CA 1.298 59.301 58.000 0.004 0.000 1.260 58 F CB -0.381 38.623 39.000 0.007 0.000 1.009 58 F HN 0.085 nan 8.300 nan 0.000 0.476 59 I N 0.093 120.779 120.570 0.194 0.000 2.163 59 I HA -0.306 3.621 4.170 -0.405 0.000 0.243 59 I C 1.766 177.921 176.117 0.063 0.000 1.085 59 I CA 1.429 62.795 61.300 0.111 0.000 1.347 59 I CB -0.474 37.575 38.000 0.081 0.000 1.044 59 I HN 0.059 nan 8.210 nan 0.000 0.408 60 D N 0.320 120.744 120.400 0.039 0.000 2.309 60 D HA -0.154 4.243 4.640 -0.405 0.000 0.212 60 D C 1.824 178.126 176.300 0.004 0.000 0.968 60 D CA 0.925 54.932 54.000 0.012 0.000 0.882 60 D CB -0.118 40.679 40.800 -0.004 0.000 0.918 60 D HN 0.356 nan 8.370 nan 0.000 0.503 61 Q N -0.787 119.017 119.800 0.005 0.000 2.247 61 Q HA 0.254 4.351 4.340 -0.405 0.000 0.204 61 Q C 1.044 177.062 176.000 0.029 0.000 0.872 61 Q CA 0.249 56.050 55.803 -0.002 0.000 0.951 61 Q CB 0.864 29.576 28.738 -0.044 0.000 1.099 61 Q HN 0.246 nan 8.270 nan 0.000 0.501 62 G N 1.794 110.622 108.800 0.048 0.000 2.176 62 G HA2 -0.228 3.489 3.960 -0.405 0.000 0.252 62 G HA3 -0.228 3.489 3.960 -0.405 0.000 0.252 62 G C -0.068 174.882 174.900 0.082 0.000 1.024 62 G CA 0.231 45.365 45.100 0.057 0.000 0.755 62 G HN 0.039 nan 8.290 nan 0.000 0.507 63 K N -0.284 120.194 120.400 0.129 0.000 2.208 63 K HA 0.606 4.683 4.320 -0.405 0.000 0.247 63 K C 0.921 177.620 176.600 0.166 0.000 0.953 63 K CA -0.907 55.490 56.287 0.182 0.000 0.837 63 K CB 1.669 34.360 32.500 0.320 0.000 1.131 63 K HN 0.196 nan 8.250 nan 0.000 0.431 64 L N 2.457 123.733 121.223 0.089 0.000 2.439 64 L HA 0.161 4.258 4.340 -0.405 0.000 0.269 64 L C 0.648 177.426 176.870 -0.154 0.000 1.179 64 L CA -0.688 54.152 54.840 0.000 0.000 0.828 64 L CB 0.224 42.271 42.059 -0.021 0.000 1.106 64 L HN 0.313 nan 8.230 nan 0.000 0.467 65 I N 2.767 123.214 120.570 -0.204 0.000 2.683 65 I HA 0.041 3.968 4.170 -0.405 0.000 0.286 65 I C -1.849 174.030 176.117 -0.397 0.000 1.175 65 I CA -1.573 59.467 61.300 -0.434 0.000 1.429 65 I CB -0.347 37.526 38.000 -0.213 0.000 1.371 65 I HN 0.268 nan 8.210 nan 0.000 0.569 66 P HA 0.029 nan 4.420 nan 0.000 0.266 66 P C 0.512 177.722 177.300 -0.151 0.000 1.195 66 P CA -0.042 62.883 63.100 -0.292 0.000 0.768 66 P CB 0.670 32.208 31.700 -0.270 0.000 0.838 67 D N 1.773 122.122 120.400 -0.085 0.000 2.116 67 D HA -0.205 4.192 4.640 -0.405 0.000 0.193 67 D C 1.422 177.722 176.300 0.000 0.000 0.998 67 D CA 1.666 55.648 54.000 -0.031 0.000 0.836 67 D CB -0.441 40.336 40.800 -0.038 0.000 0.951 67 D HN 0.568 nan 8.370 nan 0.000 0.449 68 D N 0.784 121.173 120.400 -0.018 0.000 2.117 68 D HA -0.123 4.274 4.640 -0.405 0.000 0.197 68 D C 2.176 178.474 176.300 -0.005 0.000 0.987 68 D CA 0.772 54.772 54.000 -0.001 0.000 0.829 68 D CB -0.742 40.056 40.800 -0.004 0.000 0.961 68 D HN 0.151 nan 8.370 nan 0.000 0.460 69 V N 0.693 120.584 119.914 -0.038 0.000 2.295 69 V HA -0.245 3.632 4.120 -0.405 0.000 0.246 69 V C 2.767 178.837 176.094 -0.039 0.000 1.049 69 V CA 1.992 64.263 62.300 -0.049 0.000 1.024 69 V CB -0.650 31.117 31.823 -0.094 0.000 0.648 69 V HN 0.145 nan 8.190 nan 0.000 0.447 70 M N 0.227 119.811 119.600 -0.025 0.000 2.117 70 M HA -0.150 4.087 4.480 -0.405 0.000 0.262 70 M C 2.113 178.433 176.300 0.032 0.000 1.065 70 M CA 2.178 57.488 55.300 0.018 0.000 1.114 70 M CB -0.786 31.871 32.600 0.095 0.000 1.361 70 M HN 0.343 nan 8.290 nan 0.000 0.408 71 T N 0.306 114.939 114.554 0.132 0.000 2.746 71 T HA -0.113 3.994 4.350 -0.405 0.000 0.267 71 T C 1.911 176.612 174.700 0.002 0.000 1.039 71 T CA 1.505 63.692 62.100 0.145 0.000 1.142 71 T CB -0.261 68.740 68.868 0.222 0.000 0.866 71 T HN 0.421 nan 8.240 nan 0.000 0.444 72 R N 0.204 120.709 120.500 0.008 0.000 2.091 72 R HA -0.037 4.060 4.340 -0.405 0.000 0.238 72 R C 2.409 178.699 176.300 -0.017 0.000 1.136 72 R CA 1.097 57.201 56.100 0.007 0.000 0.959 72 R CB -0.585 29.718 30.300 0.005 0.000 0.856 72 R HN 0.255 nan 8.270 nan 0.000 0.437 73 L N 0.540 121.723 121.223 -0.066 0.000 2.056 73 L HA -0.068 4.029 4.340 -0.405 0.000 0.207 73 L C 2.256 179.038 176.870 -0.147 0.000 1.078 73 L CA 1.896 56.680 54.840 -0.093 0.000 0.749 73 L CB -0.516 41.480 42.059 -0.103 0.000 0.901 73 L HN 0.103 nan 8.230 nan 0.000 0.433 74 A N -0.540 122.095 122.820 -0.309 0.000 1.898 74 A HA -0.136 3.941 4.320 -0.405 0.000 0.216 74 A C 2.231 179.614 177.584 -0.335 0.000 1.181 74 A CA 1.885 53.612 52.037 -0.517 0.000 0.620 74 A CB -0.878 17.334 19.000 -1.313 0.000 0.819 74 A HN 0.488 nan 8.150 nan 0.000 0.442 75 L N -1.493 119.618 121.223 -0.187 0.000 2.093 75 L HA -0.174 3.923 4.340 -0.405 0.000 0.208 75 L C 2.705 179.585 176.870 0.016 0.000 1.085 75 L CA 1.409 56.242 54.840 -0.012 0.000 0.755 75 L CB -0.743 41.360 42.059 0.072 0.000 0.904 75 L HN 0.566 nan 8.230 nan 0.000 0.435 76 H N 0.534 119.566 119.070 -0.065 0.000 2.353 76 H HA -0.214 4.099 4.556 -0.405 0.000 0.300 76 H C 2.129 177.420 175.328 -0.062 0.000 1.090 76 H CA 1.996 58.020 56.048 -0.041 0.000 1.327 76 H CB 0.301 30.036 29.762 -0.045 0.000 1.383 76 H HN 0.424 nan 8.280 nan 0.000 0.508 77 E N 0.364 120.566 120.200 0.003 0.000 2.077 77 E HA -0.132 3.975 4.350 -0.405 0.000 0.193 77 E C 2.536 179.031 176.600 -0.174 0.000 0.989 77 E CA 0.847 57.195 56.400 -0.087 0.000 0.800 77 E CB 0.007 29.612 29.700 -0.160 0.000 0.746 77 E HN 0.448 nan 8.360 nan 0.000 0.452 78 L N 0.468 121.541 121.223 -0.250 0.000 2.141 78 L HA -0.128 3.969 4.340 -0.405 0.000 0.209 78 L C 2.554 179.402 176.870 -0.037 0.000 1.094 78 L CA 0.900 55.511 54.840 -0.381 0.000 0.763 78 L CB -0.261 41.432 42.059 -0.610 0.000 0.908 78 L HN 0.056 nan 8.230 nan 0.000 0.437 79 K N 0.553 120.975 120.400 0.036 0.000 2.160 79 K HA -0.182 3.895 4.320 -0.405 0.000 0.206 79 K C 0.893 177.543 176.600 0.083 0.000 1.047 79 K CA 1.745 58.092 56.287 0.100 0.000 0.930 79 K CB -0.148 32.316 32.500 -0.061 0.000 0.720 79 K HN 0.404 nan 8.250 nan 0.000 0.450 80 N N -0.314 118.405 118.700 0.032 0.000 2.273 80 N HA 0.144 4.641 4.740 -0.405 0.000 0.231 80 N C -0.084 175.508 175.510 0.137 0.000 1.134 80 N CA -0.046 53.038 53.050 0.057 0.000 0.856 80 N CB 0.676 39.171 38.487 0.013 0.000 1.068 80 N HN -0.010 nan 8.380 nan 0.000 0.510 81 L N -0.406 120.939 121.223 0.204 0.000 3.184 81 L HA 0.175 4.272 4.340 -0.405 0.000 0.283 81 L C 1.539 178.764 176.870 0.592 0.000 1.218 81 L CA 0.056 55.141 54.840 0.409 0.000 1.028 81 L CB 0.278 42.481 42.059 0.239 0.000 1.400 81 L HN 0.197 nan 8.230 nan 0.000 0.591 82 T N -3.084 111.688 114.554 0.363 0.000 3.113 82 T HA -0.158 3.949 4.350 -0.405 0.000 0.263 82 T C 1.638 176.334 174.700 -0.007 0.000 1.143 82 T CA 0.686 62.917 62.100 0.219 0.000 1.090 82 T CB -0.067 68.919 68.868 0.196 0.000 0.922 82 T HN 0.448 nan 8.240 nan 0.000 0.521 83 Q N -0.138 119.599 119.800 -0.105 0.000 2.451 83 Q HA 0.059 4.156 4.340 -0.405 0.000 0.206 83 Q C -0.522 175.254 176.000 -0.375 0.000 0.947 83 Q CA 0.270 55.887 55.803 -0.309 0.000 0.937 83 Q CB -0.348 28.119 28.738 -0.452 0.000 1.025 83 Q HN 0.629 nan 8.270 nan 0.000 0.511 84 Y N 0.436 120.768 120.300 0.055 0.000 2.549 84 Y HA 0.430 4.736 4.550 -0.405 0.000 0.339 84 Y C 0.443 176.298 175.900 -0.075 0.000 1.053 84 Y CA -1.248 56.890 58.100 0.064 0.000 1.105 84 Y CB 1.670 40.245 38.460 0.191 0.000 1.258 84 Y HN -0.153 nan 8.280 nan 0.000 0.478 85 S N 1.511 117.299 115.700 0.148 0.000 2.576 85 S HA 0.232 4.459 4.470 -0.405 0.000 0.276 85 S C -1.153 173.592 174.600 0.241 0.000 1.339 85 S CA -0.436 57.778 58.200 0.024 0.000 1.039 85 S CB 0.149 63.387 63.200 0.064 0.000 0.902 85 S HN 0.385 nan 8.310 nan 0.000 0.516 86 W N 1.895 123.226 121.300 0.052 0.000 2.819 86 W HA 0.554 4.969 4.660 -0.408 0.000 0.337 86 W C -0.914 175.635 176.519 0.050 0.000 1.077 86 W CA -1.212 56.159 57.345 0.043 0.000 1.226 86 W CB 0.976 30.442 29.460 0.009 0.000 1.419 86 W HN 0.361 nan 8.180 nan 0.000 0.502 87 L N 3.952 125.365 121.223 0.316 0.000 2.353 87 L HA 0.512 4.609 4.340 -0.405 0.000 0.270 87 L C -0.913 176.101 176.870 0.241 0.000 1.003 87 L CA -0.389 54.592 54.840 0.236 0.000 0.862 87 L CB 0.439 42.596 42.059 0.163 0.000 1.221 87 L HN 0.279 nan 8.230 nan 0.000 0.430 88 L N 4.246 125.599 121.223 0.217 0.000 2.367 88 L HA 0.398 4.495 4.340 -0.405 0.000 0.275 88 L C -0.435 176.553 176.870 0.197 0.000 1.129 88 L CA -0.076 54.870 54.840 0.176 0.000 0.839 88 L CB 0.831 43.013 42.059 0.205 0.000 1.133 88 L HN 0.573 nan 8.230 nan 0.000 0.453 89 D N 2.236 122.749 120.400 0.189 0.000 2.476 89 D HA 0.453 4.850 4.640 -0.405 0.000 0.251 89 D C 0.531 176.929 176.300 0.163 0.000 1.291 89 D CA 0.377 54.498 54.000 0.201 0.000 0.939 89 D CB 1.515 42.510 40.800 0.325 0.000 1.221 89 D HN 0.664 nan 8.370 nan 0.000 0.567 90 G N 2.986 111.890 108.800 0.173 0.000 2.218 90 G HA2 -0.191 3.526 3.960 -0.405 0.000 0.216 90 G HA3 -0.191 3.526 3.960 -0.405 0.000 0.216 90 G C -0.071 174.951 174.900 0.204 0.000 0.994 90 G CA -0.013 45.186 45.100 0.165 0.000 0.637 90 G HN 0.502 nan 8.290 nan 0.000 0.505 91 F N 3.418 123.404 119.950 0.060 0.000 2.547 91 F HA 0.689 4.972 4.527 -0.406 0.000 0.316 91 F C -2.373 173.485 175.800 0.097 0.000 1.121 91 F CA -2.259 55.774 58.000 0.055 0.000 0.911 91 F CB 2.599 41.610 39.000 0.018 0.000 1.179 91 F HN -0.036 nan 8.300 nan 0.000 0.443 92 P HA 0.282 nan 4.420 nan 0.000 0.282 92 P C -0.616 176.511 177.300 -0.288 0.000 1.249 92 P CA -0.338 62.277 63.100 -0.809 0.000 0.806 92 P CB 2.077 33.410 31.700 -0.612 0.000 0.984 93 R N 0.793 121.133 120.500 -0.267 0.000 2.279 93 R HA 0.125 4.222 4.340 -0.405 0.000 0.195 93 R C 0.398 176.599 176.300 -0.165 0.000 0.905 93 R CA 0.589 56.614 56.100 -0.125 0.000 1.044 93 R CB 0.384 30.656 30.300 -0.045 0.000 1.056 93 R HN 0.678 nan 8.270 nan 0.000 0.535 94 T N -3.247 111.181 114.554 -0.210 0.000 2.883 94 T HA 0.189 4.296 4.350 -0.405 0.000 0.296 94 T C 0.567 175.117 174.700 -0.250 0.000 1.117 94 T CA -0.918 61.065 62.100 -0.196 0.000 1.006 94 T CB 1.407 70.184 68.868 -0.153 0.000 1.191 94 T HN -0.038 nan 8.240 nan 0.000 0.508 95 L N 1.461 122.538 121.223 -0.243 0.000 2.017 95 L HA 0.207 4.304 4.340 -0.405 0.000 0.208 95 L C -0.990 175.676 176.870 -0.340 0.000 1.073 95 L CA 1.698 56.338 54.840 -0.333 0.000 0.745 95 L CB -1.575 40.319 42.059 -0.274 0.000 0.894 95 L HN 0.546 nan 8.230 nan 0.000 0.432 96 P HA -0.184 nan 4.420 nan 0.000 0.218 96 P C 1.459 178.657 177.300 -0.170 0.000 1.148 96 P CA 1.458 64.453 63.100 -0.175 0.000 0.822 96 P CB -0.041 31.593 31.700 -0.110 0.000 0.784 97 Q N -0.780 118.892 119.800 -0.214 0.000 2.079 97 Q HA -0.086 4.011 4.340 -0.405 0.000 0.200 97 Q C 2.259 178.072 176.000 -0.312 0.000 0.974 97 Q CA 1.548 57.189 55.803 -0.270 0.000 0.840 97 Q CB -0.692 27.733 28.738 -0.522 0.000 0.898 97 Q HN 0.175 nan 8.270 nan 0.000 0.430 98 A N 1.355 123.954 122.820 -0.369 0.000 1.902 98 A HA -0.233 3.844 4.320 -0.405 0.000 0.217 98 A C 1.816 179.233 177.584 -0.279 0.000 1.181 98 A CA 1.543 53.382 52.037 -0.330 0.000 0.623 98 A CB -0.379 18.272 19.000 -0.582 0.000 0.818 98 A HN 0.330 nan 8.150 nan 0.000 0.443 99 E N -0.216 119.738 120.200 -0.411 0.000 2.072 99 E HA -0.070 4.038 4.350 -0.405 0.000 0.191 99 E C 2.294 178.883 176.600 -0.018 0.000 0.985 99 E CA 0.913 57.182 56.400 -0.218 0.000 0.801 99 E CB -0.286 29.273 29.700 -0.234 0.000 0.750 99 E HN 0.615 nan 8.360 nan 0.000 0.452 100 A N 1.243 124.057 122.820 -0.010 0.000 1.902 100 A HA -0.156 3.921 4.320 -0.405 0.000 0.217 100 A C 2.170 179.849 177.584 0.158 0.000 1.181 100 A CA 0.978 53.061 52.037 0.076 0.000 0.623 100 A CB -0.500 18.558 19.000 0.097 0.000 0.818 100 A HN 0.230 nan 8.150 nan 0.000 0.443 101 L N 0.441 121.794 121.223 0.217 0.000 2.083 101 L HA -0.158 3.939 4.340 -0.405 0.000 0.209 101 L C 1.834 178.886 176.870 0.304 0.000 1.083 101 L CA 2.733 57.779 54.840 0.343 0.000 0.752 101 L CB -0.709 41.604 42.059 0.424 0.000 0.899 101 L HN 0.511 nan 8.230 nan 0.000 0.433 102 D N -1.003 119.550 120.400 0.256 0.000 2.218 102 D HA -0.184 4.213 4.640 -0.405 0.000 0.204 102 D C 2.090 178.488 176.300 0.163 0.000 0.976 102 D CA 0.980 55.132 54.000 0.252 0.000 0.853 102 D CB 0.048 41.033 40.800 0.308 0.000 0.939 102 D HN 0.322 nan 8.370 nan 0.000 0.481 103 R N -0.676 119.897 120.500 0.122 0.000 2.275 103 R HA 0.206 4.303 4.340 -0.405 0.000 0.199 103 R C 1.539 177.844 176.300 0.009 0.000 0.989 103 R CA 0.757 56.894 56.100 0.062 0.000 1.016 103 R CB 0.306 30.636 30.300 0.049 0.000 0.918 103 R HN 0.168 nan 8.270 nan 0.000 0.473 104 A N -0.477 122.347 122.820 0.007 0.000 1.988 104 A HA 0.217 4.294 4.320 -0.405 0.000 0.201 104 A C -0.042 177.250 177.584 -0.488 0.000 1.410 104 A CA 0.409 52.319 52.037 -0.212 0.000 0.832 104 A CB 0.442 19.380 19.000 -0.105 0.000 0.981 104 A HN 0.114 nan 8.150 nan 0.000 0.492 105 Y N -1.112 119.302 120.300 0.190 0.000 2.553 105 Y HA 0.571 4.878 4.550 -0.404 0.000 0.347 105 Y C -0.220 175.773 175.900 0.155 0.000 1.019 105 Y CA -1.238 56.973 58.100 0.184 0.000 1.032 105 Y CB 1.444 40.083 38.460 0.298 0.000 1.284 105 Y HN 0.135 nan 8.280 nan 0.000 0.466 106 Q N 2.582 122.536 119.800 0.256 0.000 2.307 106 Q HA 0.322 4.419 4.340 -0.405 0.000 0.261 106 Q C -1.291 174.812 176.000 0.172 0.000 1.051 106 Q CA 0.110 56.015 55.803 0.170 0.000 0.911 106 Q CB 0.050 28.845 28.738 0.096 0.000 1.227 106 Q HN 0.403 nan 8.270 nan 0.000 0.418 107 I N 4.384 125.073 120.570 0.197 0.000 2.315 107 I HA 0.125 4.052 4.170 -0.405 0.000 0.291 107 I C 0.297 176.475 176.117 0.102 0.000 1.006 107 I CA -0.050 61.352 61.300 0.170 0.000 1.265 107 I CB 1.370 39.506 38.000 0.228 0.000 1.387 107 I HN 0.686 nan 8.210 nan 0.000 0.475 108 D N 3.624 124.061 120.400 0.061 0.000 2.355 108 D HA 0.056 4.453 4.640 -0.405 0.000 0.206 108 D C 0.141 176.472 176.300 0.051 0.000 1.010 108 D CA 1.000 55.027 54.000 0.044 0.000 0.875 108 D CB 0.902 41.713 40.800 0.018 0.000 0.966 108 D HN 0.429 nan 8.370 nan 0.000 0.512 109 T N 0.367 114.949 114.554 0.045 0.000 3.071 109 T HA 0.399 4.506 4.350 -0.405 0.000 0.311 109 T C -0.742 173.964 174.700 0.010 0.000 1.042 109 T CA -0.512 61.641 62.100 0.088 0.000 1.028 109 T CB 2.794 71.757 68.868 0.157 0.000 1.068 109 T HN -0.352 nan 8.240 nan 0.000 0.451 110 V N 4.534 124.421 119.914 -0.046 0.000 2.407 110 V HA 0.523 4.400 4.120 -0.405 0.000 0.291 110 V C -0.333 175.760 176.094 -0.001 0.000 1.018 110 V CA -0.778 61.444 62.300 -0.130 0.000 0.842 110 V CB 1.504 33.051 31.823 -0.460 0.000 0.996 110 V HN 0.813 nan 8.190 nan 0.000 0.426 111 I N 4.457 125.074 120.570 0.078 0.000 2.331 111 I HA 0.397 4.324 4.170 -0.405 0.000 0.292 111 I C -0.066 176.143 176.117 0.153 0.000 0.998 111 I CA -0.117 61.282 61.300 0.164 0.000 1.267 111 I CB 1.427 39.549 38.000 0.203 0.000 1.386 111 I HN 0.596 nan 8.210 nan 0.000 0.476 112 N N 6.947 125.749 118.700 0.171 0.000 2.342 112 N HA 0.460 4.957 4.740 -0.405 0.000 0.293 112 N C -1.286 174.350 175.510 0.209 0.000 1.026 112 N CA -0.513 52.636 53.050 0.164 0.000 0.857 112 N CB 1.283 39.843 38.487 0.121 0.000 1.256 112 N HN 0.430 nan 8.380 nan 0.000 0.484 113 L N 2.618 123.951 121.223 0.183 0.000 2.268 113 L HA 0.361 4.458 4.340 -0.405 0.000 0.289 113 L C 0.134 177.086 176.870 0.136 0.000 1.064 113 L CA -0.691 54.252 54.840 0.172 0.000 0.824 113 L CB 0.282 42.419 42.059 0.129 0.000 1.202 113 L HN 0.551 nan 8.230 nan 0.000 0.433 114 N N 3.632 122.408 118.700 0.127 0.000 2.558 114 N HA 0.319 4.816 4.740 -0.405 0.000 0.233 114 N C -1.094 174.468 175.510 0.086 0.000 1.038 114 N CA -0.266 52.843 53.050 0.098 0.000 0.934 114 N CB 0.923 39.451 38.487 0.069 0.000 1.175 114 N HN 0.249 nan 8.380 nan 0.000 0.512 115 V N 4.569 124.533 119.914 0.082 0.000 2.513 115 V HA 0.523 4.400 4.120 -0.405 0.000 0.299 115 V C -1.914 174.225 176.094 0.075 0.000 1.035 115 V CA -1.832 60.509 62.300 0.068 0.000 0.889 115 V CB 1.587 33.442 31.823 0.052 0.000 0.988 115 V HN 0.582 nan 8.190 nan 0.000 0.440 116 P HA 0.085 nan 4.420 nan 0.000 0.268 116 P C 0.617 177.987 177.300 0.118 0.000 1.205 116 P CA -0.125 63.037 63.100 0.103 0.000 0.771 116 P CB 0.395 32.145 31.700 0.084 0.000 0.858 117 F N 3.229 123.198 119.950 0.031 0.000 2.085 117 F HA -0.297 3.987 4.527 -0.405 0.000 0.299 117 F C 1.842 177.656 175.800 0.024 0.000 1.096 117 F CA 1.909 59.927 58.000 0.030 0.000 1.227 117 F CB -0.166 38.854 39.000 0.034 0.000 0.983 117 F HN 0.303 nan 8.300 nan 0.000 0.482 118 E N 0.150 120.375 120.200 0.042 0.000 2.150 118 E HA -0.137 3.970 4.350 -0.405 0.000 0.193 118 E C 2.532 179.058 176.600 -0.123 0.000 0.985 118 E CA 1.355 57.714 56.400 -0.069 0.000 0.814 118 E CB -0.698 29.052 29.700 0.084 0.000 0.752 118 E HN 0.410 nan 8.360 nan 0.000 0.466 119 V N 1.494 121.370 119.914 -0.064 0.000 2.307 119 V HA -0.218 3.659 4.120 -0.405 0.000 0.245 119 V C 2.418 178.460 176.094 -0.086 0.000 1.045 119 V CA 1.322 63.592 62.300 -0.051 0.000 1.024 119 V CB -0.431 31.390 31.823 -0.004 0.000 0.651 119 V HN 0.178 nan 8.190 nan 0.000 0.449 120 I N 0.009 120.507 120.570 -0.120 0.000 2.226 120 I HA -0.285 3.642 4.170 -0.405 0.000 0.245 120 I C 2.585 178.580 176.117 -0.204 0.000 1.100 120 I CA 1.911 63.127 61.300 -0.139 0.000 1.374 120 I CB -0.469 37.450 38.000 -0.134 0.000 1.057 120 I HN 0.280 nan 8.210 nan 0.000 0.413 121 K N 0.929 121.107 120.400 -0.370 0.000 2.057 121 K HA -0.285 3.792 4.320 -0.405 0.000 0.207 121 K C 2.238 178.732 176.600 -0.177 0.000 1.049 121 K CA 1.764 57.835 56.287 -0.360 0.000 0.931 121 K CB -0.126 32.010 32.500 -0.606 0.000 0.714 121 K HN 0.278 nan 8.250 nan 0.000 0.440 122 Q N 0.420 120.136 119.800 -0.140 0.000 2.061 122 Q HA -0.181 3.916 4.340 -0.405 0.000 0.204 122 Q C 2.109 178.087 176.000 -0.036 0.000 0.984 122 Q CA 1.715 57.478 55.803 -0.066 0.000 0.846 122 Q CB 0.077 28.780 28.738 -0.058 0.000 0.902 122 Q HN 0.295 nan 8.270 nan 0.000 0.421 123 R N -0.242 120.237 120.500 -0.035 0.000 2.081 123 R HA -0.106 3.991 4.340 -0.405 0.000 0.235 123 R C 2.274 178.582 176.300 0.013 0.000 1.131 123 R CA 1.306 57.416 56.100 0.017 0.000 0.960 123 R CB -0.248 30.068 30.300 0.026 0.000 0.856 123 R HN 0.317 nan 8.270 nan 0.000 0.436 124 L N 0.286 121.489 121.223 -0.033 0.000 2.395 124 L HA -0.035 4.062 4.340 -0.405 0.000 0.218 124 L C 1.672 178.517 176.870 -0.041 0.000 1.130 124 L CA 1.006 55.823 54.840 -0.039 0.000 0.826 124 L CB -0.127 41.893 42.059 -0.065 0.000 0.941 124 L HN 0.317 nan 8.230 nan 0.000 0.451 125 T N -4.986 109.548 114.554 -0.033 0.000 3.129 125 T HA 0.323 4.430 4.350 -0.405 0.000 0.267 125 T C 1.400 176.113 174.700 0.021 0.000 1.018 125 T CA 0.337 62.415 62.100 -0.037 0.000 0.903 125 T CB 0.644 69.499 68.868 -0.021 0.000 1.067 125 T HN 0.142 nan 8.240 nan 0.000 0.549 126 A N 1.470 124.327 122.820 0.061 0.000 2.119 126 A HA 0.262 4.339 4.320 -0.405 0.000 0.216 126 A C 1.442 179.171 177.584 0.243 0.000 1.152 126 A CA 0.020 52.152 52.037 0.158 0.000 0.708 126 A CB -0.263 18.813 19.000 0.127 0.000 0.805 126 A HN 0.504 nan 8.150 nan 0.000 0.460 127 R N -0.685 119.869 120.500 0.089 0.000 2.265 127 R HA 0.361 4.458 4.340 -0.405 0.000 0.314 127 R C -1.773 174.505 176.300 -0.038 0.000 1.053 127 R CA -0.339 55.822 56.100 0.102 0.000 0.931 127 R CB 0.358 30.676 30.300 0.030 0.000 1.024 127 R HN 0.387 nan 8.270 nan 0.000 0.457 128 W N 4.937 126.309 121.300 0.121 0.000 2.844 128 W HA 0.470 4.886 4.660 -0.406 0.000 0.340 128 W C -0.712 175.926 176.519 0.198 0.000 1.093 128 W CA -0.638 56.784 57.345 0.128 0.000 1.212 128 W CB 1.456 30.979 29.460 0.104 0.000 1.422 128 W HN 0.226 nan 8.180 nan 0.000 0.515 129 I N 1.990 122.780 120.570 0.367 0.000 2.569 129 I HA 0.131 4.058 4.170 -0.405 0.000 0.296 129 I C -0.573 175.751 176.117 0.344 0.000 1.028 129 I CA -1.161 60.318 61.300 0.298 0.000 1.082 129 I CB 1.516 39.596 38.000 0.133 0.000 1.264 129 I HN 0.472 nan 8.210 nan 0.000 0.429 130 H N 7.495 126.725 119.070 0.266 0.000 2.761 130 H HA 0.346 4.659 4.556 -0.405 0.000 0.284 130 H C -2.012 173.389 175.328 0.122 0.000 1.105 130 H CA -1.630 54.536 56.048 0.197 0.000 1.352 130 H CB 1.198 31.103 29.762 0.238 0.000 1.423 130 H HN 0.216 nan 8.280 nan 0.000 0.464 131 P HA -0.220 nan 4.420 nan 0.000 0.215 131 P C 1.193 178.338 177.300 -0.258 0.000 1.157 131 P CA 2.165 65.155 63.100 -0.184 0.000 0.874 131 P CB 0.098 31.725 31.700 -0.121 0.000 0.790 132 A N 0.012 122.542 122.820 -0.484 0.000 1.902 132 A HA -0.177 3.900 4.320 -0.405 0.000 0.217 132 A C 2.353 179.870 177.584 -0.111 0.000 1.181 132 A CA 2.574 54.459 52.037 -0.254 0.000 0.623 132 A CB -1.455 17.428 19.000 -0.194 0.000 0.818 132 A HN 0.378 nan 8.150 nan 0.000 0.443 133 S N -2.688 112.977 115.700 -0.058 0.000 2.486 133 S HA 0.383 4.610 4.470 -0.405 0.000 0.220 133 S C 1.527 176.168 174.600 0.068 0.000 1.011 133 S CA 1.168 59.434 58.200 0.111 0.000 0.921 133 S CB -0.087 63.295 63.200 0.303 0.000 0.785 133 S HN 1.952 nan 8.310 nan 0.000 0.517 134 G N 1.616 110.442 108.800 0.044 0.000 2.159 134 G HA2 -0.276 3.441 3.960 -0.405 0.000 0.256 134 G HA3 -0.276 3.441 3.960 -0.405 0.000 0.256 134 G C 0.101 175.039 174.900 0.063 0.000 0.977 134 G CA 0.001 45.125 45.100 0.040 0.000 0.652 134 G HN 0.582 nan 8.290 nan 0.000 0.531 135 R N -0.221 120.350 120.500 0.117 0.000 2.522 135 R HA 0.356 4.453 4.340 -0.405 0.000 0.284 135 R C 0.297 176.598 176.300 0.001 0.000 1.032 135 R CA 0.070 56.184 56.100 0.023 0.000 1.049 135 R CB 0.844 31.157 30.300 0.022 0.000 0.956 135 R HN 0.107 nan 8.270 nan 0.000 0.422 136 V N 4.954 124.785 119.914 -0.139 0.000 2.472 136 V HA 0.305 4.182 4.120 -0.405 0.000 0.290 136 V C -0.750 175.189 176.094 -0.258 0.000 1.037 136 V CA -0.516 61.747 62.300 -0.062 0.000 0.908 136 V CB 1.082 32.892 31.823 -0.021 0.000 0.985 136 V HN 0.567 nan 8.190 nan 0.000 0.454 137 Y N 2.789 123.180 120.300 0.152 0.000 2.446 137 Y HA 0.491 4.798 4.550 -0.405 0.000 0.345 137 Y C 0.283 176.301 175.900 0.196 0.000 0.984 137 Y CA -0.741 57.449 58.100 0.151 0.000 1.058 137 Y CB 1.817 40.358 38.460 0.135 0.000 1.220 137 Y HN 0.549 nan 8.280 nan 0.000 0.455 138 N N 3.188 122.078 118.700 0.316 0.000 2.442 138 N HA 0.155 4.652 4.740 -0.405 0.000 0.274 138 N C 0.283 175.923 175.510 0.217 0.000 1.002 138 N CA -0.441 52.783 53.050 0.291 0.000 0.910 138 N CB 1.363 40.047 38.487 0.329 0.000 1.244 138 N HN 0.837 nan 8.380 nan 0.000 0.492 139 I N 1.436 122.116 120.570 0.184 0.000 2.756 139 I HA -0.036 3.891 4.170 -0.405 0.000 0.262 139 I C 1.218 177.310 176.117 -0.040 0.000 1.225 139 I CA 1.193 62.532 61.300 0.064 0.000 1.472 139 I CB 0.028 38.050 38.000 0.037 0.000 1.094 139 I HN 0.460 nan 8.210 nan 0.000 0.454 140 E N 0.323 120.441 120.200 -0.136 0.000 2.170 140 E HA -0.003 4.104 4.350 -0.405 0.000 0.191 140 E C 1.383 177.661 176.600 -0.536 0.000 0.981 140 E CA 1.077 57.208 56.400 -0.448 0.000 0.830 140 E CB -0.098 29.132 29.700 -0.783 0.000 0.775 140 E HN 0.579 nan 8.360 nan 0.000 0.470 141 F N 0.376 120.359 119.950 0.054 0.000 2.619 141 F HA 0.142 4.425 4.527 -0.407 0.000 0.281 141 F C 0.716 176.543 175.800 0.045 0.000 1.065 141 F CA -0.158 57.867 58.000 0.042 0.000 1.304 141 F CB 0.476 39.496 39.000 0.033 0.000 1.059 141 F HN -0.086 nan 8.300 nan 0.000 0.648 142 N N 0.242 119.084 118.700 0.238 0.000 2.726 142 N HA 0.212 4.709 4.740 -0.405 0.000 0.253 142 N C -3.434 172.207 175.510 0.219 0.000 1.530 142 N CA -1.538 51.617 53.050 0.176 0.000 0.772 142 N CB 0.470 39.031 38.487 0.123 0.000 1.220 142 N HN -0.022 nan 8.380 nan 0.000 0.508 143 P HA 0.263 nan 4.420 nan 0.000 0.272 143 P C -2.455 174.935 177.300 0.150 0.000 1.240 143 P CA -0.678 62.496 63.100 0.124 0.000 0.791 143 P CB 0.122 31.831 31.700 0.015 0.000 0.978 144 P HA 0.101 nan 4.420 nan 0.000 0.272 144 P C 0.747 177.996 177.300 -0.085 0.000 1.230 144 P CA -0.130 62.867 63.100 -0.171 0.000 0.788 144 P CB 0.752 32.102 31.700 -0.584 0.000 0.949 145 K N -0.080 120.288 120.400 -0.054 0.000 2.097 145 K HA 0.019 4.096 4.320 -0.405 0.000 0.205 145 K C 0.579 177.135 176.600 -0.075 0.000 1.050 145 K CA 1.339 57.602 56.287 -0.040 0.000 0.938 145 K CB -0.521 31.969 32.500 -0.018 0.000 0.718 145 K HN 0.504 nan 8.250 nan 0.000 0.442 146 T N 1.438 115.923 114.554 -0.115 0.000 2.807 146 T HA 0.269 4.376 4.350 -0.405 0.000 0.279 146 T C -0.286 174.304 174.700 -0.184 0.000 0.993 146 T CA -0.642 61.383 62.100 -0.126 0.000 0.970 146 T CB 2.611 71.414 68.868 -0.108 0.000 0.950 146 T HN -0.261 nan 8.240 nan 0.000 0.441 147 V N 3.189 122.998 119.914 -0.176 0.000 2.584 147 V HA 0.272 4.149 4.120 -0.405 0.000 0.303 147 V C 1.658 177.587 176.094 -0.275 0.000 1.035 147 V CA 1.632 63.791 62.300 -0.234 0.000 1.172 147 V CB 0.012 31.720 31.823 -0.192 0.000 0.896 147 V HN 1.293 nan 8.190 nan 0.000 0.486 148 G N 4.186 112.748 108.800 -0.396 0.000 2.184 148 G HA2 -0.248 3.469 3.960 -0.405 0.000 0.264 148 G HA3 -0.248 3.469 3.960 -0.405 0.000 0.264 148 G C 0.043 174.785 174.900 -0.263 0.000 0.975 148 G CA 0.436 45.298 45.100 -0.396 0.000 0.642 148 G HN 1.246 nan 8.290 nan 0.000 0.536 149 I N -2.567 117.839 120.570 -0.274 0.000 2.828 149 I HA 0.753 4.680 4.170 -0.405 0.000 0.302 149 I C -0.600 175.332 176.117 -0.309 0.000 1.101 149 I CA -1.397 59.778 61.300 -0.209 0.000 1.031 149 I CB 2.028 39.946 38.000 -0.138 0.000 1.231 149 I HN -0.048 nan 8.210 nan 0.000 0.427 150 D N 3.005 123.261 120.400 -0.240 0.000 2.389 150 D HA 0.083 4.480 4.640 -0.405 0.000 0.247 150 D C 0.590 176.792 176.300 -0.165 0.000 1.128 150 D CA 0.242 54.086 54.000 -0.260 0.000 0.884 150 D CB 1.126 41.660 40.800 -0.443 0.000 1.194 150 D HN 0.532 nan 8.370 nan 0.000 0.441 151 D N 2.465 122.849 120.400 -0.027 0.000 2.178 151 D HA -0.123 4.274 4.640 -0.405 0.000 0.201 151 D C 1.495 177.786 176.300 -0.016 0.000 0.980 151 D CA 0.641 54.647 54.000 0.010 0.000 0.842 151 D CB 0.099 40.972 40.800 0.121 0.000 0.948 151 D HN 0.319 nan 8.370 nan 0.000 0.472 152 L N -0.251 120.950 121.223 -0.038 0.000 2.357 152 L HA 0.077 4.174 4.340 -0.405 0.000 0.211 152 L C 1.966 178.800 176.870 -0.061 0.000 1.075 152 L CA 1.235 56.052 54.840 -0.039 0.000 0.830 152 L CB -0.194 41.852 42.059 -0.022 0.000 0.996 152 L HN 0.086 nan 8.230 nan 0.000 0.467 153 T N -5.741 108.741 114.554 -0.121 0.000 2.969 153 T HA 0.319 4.426 4.350 -0.405 0.000 0.250 153 T C 1.480 176.142 174.700 -0.063 0.000 1.021 153 T CA 0.389 62.439 62.100 -0.083 0.000 1.003 153 T CB 0.255 69.072 68.868 -0.086 0.000 1.040 153 T HN 0.358 nan 8.240 nan 0.000 0.492 154 G N 1.630 110.375 108.800 -0.090 0.000 2.168 154 G HA2 -0.257 3.460 3.960 -0.405 0.000 0.263 154 G HA3 -0.257 3.460 3.960 -0.405 0.000 0.263 154 G C -0.177 174.696 174.900 -0.044 0.000 0.977 154 G CA 0.366 45.425 45.100 -0.068 0.000 0.659 154 G HN 0.686 nan 8.290 nan 0.000 0.533 155 E N 0.934 121.117 120.200 -0.029 0.000 2.374 155 E HA 0.377 4.484 4.350 -0.405 0.000 0.260 155 E C -2.225 174.421 176.600 0.078 0.000 1.101 155 E CA -1.819 54.621 56.400 0.067 0.000 0.907 155 E CB 0.732 30.564 29.700 0.221 0.000 1.014 155 E HN 0.161 nan 8.360 nan 0.000 0.427 156 P HA 0.011 nan 4.420 nan 0.000 0.269 156 P C -0.718 176.675 177.300 0.156 0.000 1.209 156 P CA 0.264 63.412 63.100 0.079 0.000 0.776 156 P CB 0.461 32.206 31.700 0.075 0.000 0.876 157 L N 3.006 124.306 121.223 0.128 0.000 2.379 157 L HA 0.538 4.635 4.340 -0.405 0.000 0.269 157 L C 0.682 177.793 176.870 0.402 0.000 1.084 157 L CA -0.773 54.224 54.840 0.261 0.000 0.802 157 L CB 0.424 42.605 42.059 0.204 0.000 1.175 157 L HN 0.343 nan 8.230 nan 0.000 0.448 158 I N -0.607 120.196 120.570 0.389 0.000 2.892 158 I HA 0.562 4.489 4.170 -0.405 0.000 0.306 158 I C -0.685 175.444 176.117 0.021 0.000 1.078 158 I CA -0.718 60.732 61.300 0.250 0.000 1.032 158 I CB 1.910 39.971 38.000 0.101 0.000 1.229 158 I HN 0.545 nan 8.210 nan 0.000 0.435 159 Q N 2.932 122.527 119.800 -0.341 0.000 2.316 159 Q HA 0.487 4.584 4.340 -0.405 0.000 0.264 159 Q C -0.556 175.275 176.000 -0.283 0.000 0.987 159 Q CA -0.922 54.528 55.803 -0.589 0.000 0.852 159 Q CB 1.462 29.557 28.738 -1.072 0.000 1.287 159 Q HN 0.772 nan 8.270 nan 0.000 0.448 160 R N 2.843 123.219 120.500 -0.208 0.000 2.694 160 R HA 0.072 4.169 4.340 -0.405 0.000 0.268 160 R C 0.108 176.331 176.300 -0.129 0.000 1.061 160 R CA -0.434 55.590 56.100 -0.126 0.000 1.133 160 R CB 0.541 30.790 30.300 -0.086 0.000 1.020 160 R HN 0.624 nan 8.270 nan 0.000 0.475 161 E N 1.402 121.550 120.200 -0.086 0.000 2.118 161 E HA -0.198 3.909 4.350 -0.405 0.000 0.195 161 E C 0.963 177.521 176.600 -0.070 0.000 0.992 161 E CA 1.454 57.812 56.400 -0.071 0.000 0.804 161 E CB -0.169 29.505 29.700 -0.044 0.000 0.741 161 E HN 0.639 nan 8.360 nan 0.000 0.458 162 D N 0.643 121.005 120.400 -0.063 0.000 2.350 162 D HA -0.090 4.307 4.640 -0.405 0.000 0.216 162 D C 0.595 176.854 176.300 -0.069 0.000 0.968 162 D CA 0.650 54.618 54.000 -0.052 0.000 0.894 162 D CB 0.013 40.790 40.800 -0.039 0.000 0.909 162 D HN 0.160 nan 8.370 nan 0.000 0.520 163 D N -0.085 120.251 120.400 -0.108 0.000 2.398 163 D HA 0.049 4.446 4.640 -0.405 0.000 0.210 163 D C 0.354 176.555 176.300 -0.165 0.000 1.094 163 D CA -0.033 53.885 54.000 -0.137 0.000 0.839 163 D CB 0.715 41.404 40.800 -0.184 0.000 0.963 163 D HN 0.127 nan 8.370 nan 0.000 0.506 164 K N 1.417 121.730 120.400 -0.145 0.000 2.237 164 K HA 0.130 4.207 4.320 -0.405 0.000 0.270 164 K C -1.611 174.950 176.600 -0.065 0.000 1.015 164 K CA -1.439 54.771 56.287 -0.129 0.000 0.949 164 K CB 1.258 33.696 32.500 -0.103 0.000 0.976 164 K HN -0.233 nan 8.250 nan 0.000 0.472 165 P HA -0.269 nan 4.420 nan 0.000 0.216 165 P C 0.908 178.218 177.300 0.017 0.000 1.153 165 P CA 1.359 64.459 63.100 -0.001 0.000 0.858 165 P CB 0.125 31.841 31.700 0.027 0.000 0.789 166 E N -0.729 119.480 120.200 0.015 0.000 2.085 166 E HA -0.162 3.945 4.350 -0.405 0.000 0.194 166 E C 1.529 178.143 176.600 0.024 0.000 0.994 166 E CA 1.779 58.195 56.400 0.025 0.000 0.801 166 E CB -1.873 27.837 29.700 0.017 0.000 0.743 166 E HN 0.200 nan 8.360 nan 0.000 0.453 167 T N 1.558 116.115 114.554 0.005 0.000 2.777 167 T HA -0.045 4.062 4.350 -0.405 0.000 0.266 167 T C 2.231 176.939 174.700 0.014 0.000 1.040 167 T CA 1.333 63.436 62.100 0.004 0.000 1.141 167 T CB -0.252 68.607 68.868 -0.016 0.000 0.868 167 T HN 0.013 nan 8.240 nan 0.000 0.444 168 V N 1.402 121.318 119.914 0.003 0.000 2.307 168 V HA -0.111 3.766 4.120 -0.405 0.000 0.245 168 V C 2.400 178.522 176.094 0.046 0.000 1.045 168 V CA 1.380 63.681 62.300 0.002 0.000 1.024 168 V CB -0.597 31.205 31.823 -0.035 0.000 0.651 168 V HN 0.460 nan 8.190 nan 0.000 0.449 169 I N -0.177 120.440 120.570 0.078 0.000 2.208 169 I HA -0.292 3.635 4.170 -0.405 0.000 0.245 169 I C 2.582 178.786 176.117 0.144 0.000 1.097 169 I CA 1.852 63.252 61.300 0.166 0.000 1.363 169 I CB -0.397 37.706 38.000 0.172 0.000 1.051 169 I HN 0.264 nan 8.210 nan 0.000 0.413 170 K N 0.967 121.422 120.400 0.092 0.000 2.097 170 K HA -0.221 3.856 4.320 -0.405 0.000 0.206 170 K C 2.374 179.027 176.600 0.088 0.000 1.049 170 K CA 1.293 57.626 56.287 0.077 0.000 0.933 170 K CB -0.046 32.486 32.500 0.053 0.000 0.717 170 K HN 0.151 nan 8.250 nan 0.000 0.442 171 R N 0.614 121.163 120.500 0.083 0.000 2.066 171 R HA -0.074 4.023 4.340 -0.405 0.000 0.232 171 R C 2.285 178.666 176.300 0.135 0.000 1.131 171 R CA 1.221 57.374 56.100 0.088 0.000 0.955 171 R CB -0.190 30.142 30.300 0.054 0.000 0.851 171 R HN 0.201 nan 8.270 nan 0.000 0.432 172 L N 0.540 121.853 121.223 0.151 0.000 2.093 172 L HA -0.139 3.958 4.340 -0.405 0.000 0.208 172 L C 2.459 179.482 176.870 0.256 0.000 1.085 172 L CA 1.408 56.381 54.840 0.221 0.000 0.755 172 L CB -0.308 41.915 42.059 0.274 0.000 0.904 172 L HN 0.187 nan 8.230 nan 0.000 0.435 173 K N 0.092 120.608 120.400 0.193 0.000 2.057 173 K HA -0.106 3.971 4.320 -0.405 0.000 0.206 173 K C 2.272 178.935 176.600 0.104 0.000 1.050 173 K CA 1.238 57.601 56.287 0.125 0.000 0.935 173 K CB -0.204 32.343 32.500 0.079 0.000 0.715 173 K HN 0.257 nan 8.250 nan 0.000 0.439 174 A N 0.824 123.710 122.820 0.109 0.000 1.902 174 A HA -0.222 3.855 4.320 -0.405 0.000 0.217 174 A C 2.068 179.708 177.584 0.093 0.000 1.181 174 A CA 1.395 53.482 52.037 0.084 0.000 0.623 174 A CB -0.821 18.229 19.000 0.083 0.000 0.818 174 A HN 0.442 nan 8.150 nan 0.000 0.443 175 Y N 0.433 120.760 120.300 0.046 0.000 2.181 175 Y HA -0.217 4.090 4.550 -0.405 0.000 0.288 175 Y C 2.363 178.289 175.900 0.043 0.000 1.146 175 Y CA 2.322 60.450 58.100 0.046 0.000 1.164 175 Y CB -0.238 38.257 38.460 0.058 0.000 0.982 175 Y HN 0.513 nan 8.280 nan 0.000 0.515 176 E N -0.229 120.053 120.200 0.136 0.000 2.077 176 E HA -0.231 3.876 4.350 -0.405 0.000 0.193 176 E C 1.586 178.149 176.600 -0.061 0.000 0.989 176 E CA 1.559 57.986 56.400 0.046 0.000 0.800 176 E CB -0.129 29.639 29.700 0.113 0.000 0.746 176 E HN 0.522 nan 8.360 nan 0.000 0.452 177 D N 0.321 120.698 120.400 -0.038 0.000 2.144 177 D HA -0.159 4.238 4.640 -0.405 0.000 0.199 177 D C 1.994 178.237 176.300 -0.094 0.000 0.984 177 D CA 1.038 55.007 54.000 -0.051 0.000 0.834 177 D CB -0.178 40.607 40.800 -0.025 0.000 0.955 177 D HN 0.313 nan 8.370 nan 0.000 0.465 178 Q N -0.482 119.236 119.800 -0.138 0.000 2.083 178 Q HA -0.063 4.034 4.340 -0.405 0.000 0.198 178 Q C 2.087 177.953 176.000 -0.223 0.000 0.969 178 Q CA 1.750 57.451 55.803 -0.170 0.000 0.838 178 Q CB 0.064 28.697 28.738 -0.174 0.000 0.900 178 Q HN 0.392 nan 8.270 nan 0.000 0.436 179 T N -2.226 112.132 114.554 -0.326 0.000 3.015 179 T HA 0.106 4.213 4.350 -0.405 0.000 0.250 179 T C 1.591 176.199 174.700 -0.152 0.000 1.057 179 T CA 0.147 62.066 62.100 -0.302 0.000 1.066 179 T CB 0.118 68.660 68.868 -0.543 0.000 0.959 179 T HN 0.100 nan 8.240 nan 0.000 0.488 180 K N 2.148 122.478 120.400 -0.118 0.000 2.034 180 K HA -0.113 3.964 4.320 -0.405 0.000 0.214 180 K C -0.811 175.766 176.600 -0.039 0.000 1.051 180 K CA 1.907 58.165 56.287 -0.048 0.000 0.931 180 K CB -1.073 31.406 32.500 -0.035 0.000 0.715 180 K HN 0.308 nan 8.250 nan 0.000 0.446 181 P HA -0.101 nan 4.420 nan 0.000 0.220 181 P C 1.380 178.640 177.300 -0.066 0.000 1.148 181 P CA 0.838 63.902 63.100 -0.060 0.000 0.803 181 P CB 0.084 31.730 31.700 -0.089 0.000 0.782 182 V N -0.493 119.366 119.914 -0.091 0.000 2.379 182 V HA -0.188 3.689 4.120 -0.405 0.000 0.245 182 V C 2.448 178.571 176.094 0.049 0.000 1.044 182 V CA 1.478 63.719 62.300 -0.097 0.000 1.036 182 V CB -1.191 30.584 31.823 -0.081 0.000 0.664 182 V HN 0.050 nan 8.190 nan 0.000 0.453 183 L N -0.109 121.167 121.223 0.087 0.000 2.046 183 L HA -0.157 3.940 4.340 -0.405 0.000 0.208 183 L C 2.738 179.678 176.870 0.118 0.000 1.077 183 L CA 1.656 56.584 54.840 0.147 0.000 0.747 183 L CB -0.643 41.475 42.059 0.098 0.000 0.896 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 E N 0.046 120.286 120.200 0.067 0.000 2.077 184 E HA -0.280 3.827 4.350 -0.405 0.000 0.193 184 E C 2.146 178.785 176.600 0.065 0.000 0.989 184 E CA 1.534 57.965 56.400 0.052 0.000 0.800 184 E CB -0.198 29.519 29.700 0.029 0.000 0.746 184 E HN 0.504 nan 8.360 nan 0.000 0.452 185 Y N 0.091 120.328 120.300 -0.105 0.000 2.145 185 Y HA -0.282 4.025 4.550 -0.406 0.000 0.286 185 Y C 1.996 177.818 175.900 -0.131 0.000 1.145 185 Y CA 2.059 60.051 58.100 -0.180 0.000 1.148 185 Y CB -0.538 37.718 38.460 -0.340 0.000 0.981 185 Y HN 0.047 nan 8.280 nan 0.000 0.507 186 Y N 0.185 120.539 120.300 0.090 0.000 2.314 186 Y HA -0.163 4.146 4.550 -0.401 0.000 0.293 186 Y C 2.745 178.623 175.900 -0.036 0.000 1.129 186 Y CA 1.512 59.612 58.100 -0.000 0.000 1.201 186 Y CB -0.969 37.543 38.460 0.087 0.000 0.999 186 Y HN 0.255 nan 8.280 nan 0.000 0.541 187 Q N 0.707 120.587 119.800 0.132 0.000 2.084 187 Q HA -0.224 3.873 4.340 -0.405 0.000 0.202 187 Q C 2.313 178.319 176.000 0.010 0.000 0.978 187 Q CA 1.895 57.732 55.803 0.057 0.000 0.844 187 Q CB -0.086 28.677 28.738 0.041 0.000 0.898 187 Q HN 0.371 nan 8.270 nan 0.000 0.426 188 K N 0.216 120.604 120.400 -0.020 0.000 2.147 188 K HA -0.157 3.920 4.320 -0.405 0.000 0.205 188 K C 1.590 178.146 176.600 -0.072 0.000 1.049 188 K CA 1.332 57.588 56.287 -0.051 0.000 0.936 188 K CB 0.106 32.564 32.500 -0.069 0.000 0.722 188 K HN 0.068 nan 8.250 nan 0.000 0.446 189 K N -0.884 119.454 120.400 -0.103 0.000 2.432 189 K HA 0.005 4.082 4.320 -0.405 0.000 0.196 189 K C 0.784 177.375 176.600 -0.016 0.000 1.038 189 K CA 0.631 56.866 56.287 -0.087 0.000 0.986 189 K CB 0.237 32.657 32.500 -0.133 0.000 0.782 189 K HN 0.472 nan 8.250 nan 0.000 0.485 190 G N 1.190 109.993 108.800 0.003 0.000 2.143 190 G HA2 -0.249 3.468 3.960 -0.405 0.000 0.248 190 G HA3 -0.249 3.468 3.960 -0.405 0.000 0.248 190 G C 0.594 175.512 174.900 0.030 0.000 0.991 190 G CA 0.435 45.542 45.100 0.012 0.000 0.689 190 G HN 0.290 nan 8.290 nan 0.000 0.522 191 V N -2.769 117.176 119.914 0.051 0.000 3.528 191 V HA 0.680 4.557 4.120 -0.405 0.000 0.294 191 V C 0.914 177.022 176.094 0.024 0.000 1.404 191 V CA 0.264 62.594 62.300 0.050 0.000 1.065 191 V CB 0.535 32.389 31.823 0.052 0.000 0.904 191 V HN 0.540 nan 8.190 nan 0.000 0.435 192 L N 2.494 123.733 121.223 0.027 0.000 2.313 192 L HA 0.619 4.716 4.340 -0.405 0.000 0.282 192 L C -0.136 176.685 176.870 -0.083 0.000 1.092 192 L CA 0.167 55.005 54.840 -0.003 0.000 0.831 192 L CB 0.755 42.844 42.059 0.050 0.000 1.159 192 L HN 0.458 nan 8.230 nan 0.000 0.442 193 E N 2.812 122.921 120.200 -0.152 0.000 2.145 193 E HA 0.442 4.549 4.350 -0.405 0.000 0.270 193 E C -1.179 175.163 176.600 -0.430 0.000 0.906 193 E CA -0.332 55.829 56.400 -0.398 0.000 0.761 193 E CB 1.143 30.416 29.700 -0.712 0.000 1.116 193 E HN 0.654 nan 8.360 nan 0.000 0.408 194 T N 4.650 118.889 114.554 -0.526 0.000 2.824 194 T HA 0.495 4.602 4.350 -0.405 0.000 0.280 194 T C -0.891 173.418 174.700 -0.651 0.000 0.995 194 T CA -0.324 61.557 62.100 -0.365 0.000 1.009 194 T CB 0.180 68.937 68.868 -0.186 0.000 0.955 194 T HN 0.280 nan 8.240 nan 0.000 0.452 195 F N 1.626 121.533 119.950 -0.071 0.000 2.445 195 F HA 0.466 4.758 4.527 -0.391 0.000 0.348 195 F C 0.613 176.397 175.800 -0.026 0.000 1.125 195 F CA -0.791 57.174 58.000 -0.057 0.000 0.983 195 F CB 1.599 40.593 39.000 -0.010 0.000 1.198 195 F HN 0.388 nan 8.300 nan 0.000 0.436 196 S N 1.738 117.475 115.700 0.061 0.000 2.475 196 S HA 0.927 5.154 4.470 -0.405 0.000 0.298 196 S C 0.090 174.720 174.600 0.049 0.000 1.119 196 S CA -0.742 57.484 58.200 0.044 0.000 1.085 196 S CB 1.734 64.929 63.200 -0.008 0.000 1.028 196 S HN 1.006 nan 8.310 nan 0.000 0.489 197 G N 0.341 109.181 108.800 0.067 0.000 2.356 197 G HA2 0.407 4.124 3.960 -0.405 0.000 0.294 197 G HA3 0.407 4.124 3.960 -0.405 0.000 0.294 197 G C -0.037 174.907 174.900 0.072 0.000 1.423 197 G CA -0.092 45.049 45.100 0.070 0.000 0.806 197 G HN 0.633 nan 8.290 nan 0.000 0.527 198 T N -2.821 111.776 114.554 0.071 0.000 3.044 198 T HA 0.462 4.569 4.350 -0.405 0.000 0.260 198 T C 0.274 175.020 174.700 0.075 0.000 1.019 198 T CA 0.379 62.517 62.100 0.063 0.000 0.921 198 T CB 0.285 69.183 68.868 0.051 0.000 1.053 198 T HN 0.480 nan 8.240 nan 0.000 0.533 199 E N 0.369 120.625 120.200 0.094 0.000 2.292 199 E HA 0.396 4.503 4.350 -0.405 0.000 0.272 199 E C -0.030 176.643 176.600 0.121 0.000 0.881 199 E CA -0.673 55.791 56.400 0.107 0.000 0.754 199 E CB 1.979 31.745 29.700 0.111 0.000 1.201 199 E HN -0.124 nan 8.360 nan 0.000 0.425 200 T N 1.116 115.736 114.554 0.110 0.000 2.720 200 T HA -0.143 3.964 4.350 -0.405 0.000 0.268 200 T C 1.269 176.072 174.700 0.171 0.000 1.037 200 T CA 1.270 63.440 62.100 0.117 0.000 1.144 200 T CB -0.143 68.762 68.868 0.062 0.000 0.864 200 T HN 0.334 nan 8.240 nan 0.000 0.444 201 N N 0.855 119.646 118.700 0.152 0.000 2.459 201 N HA 0.021 4.518 4.740 -0.405 0.000 0.181 201 N C 1.646 177.285 175.510 0.215 0.000 1.046 201 N CA 0.611 53.776 53.050 0.193 0.000 0.904 201 N CB -0.054 38.515 38.487 0.137 0.000 0.964 201 N HN 0.464 nan 8.380 nan 0.000 0.444 202 K N 0.095 120.613 120.400 0.196 0.000 2.243 202 K HA 0.160 4.237 4.320 -0.405 0.000 0.201 202 K C 1.684 178.467 176.600 0.305 0.000 1.051 202 K CA 0.476 56.896 56.287 0.220 0.000 0.970 202 K CB 0.312 32.916 32.500 0.173 0.000 0.755 202 K HN 0.167 nan 8.250 nan 0.000 0.465 203 I N 0.139 120.876 120.570 0.277 0.000 2.494 203 I HA -0.178 3.749 4.170 -0.405 0.000 0.250 203 I C 2.310 178.602 176.117 0.292 0.000 1.112 203 I CA 0.454 61.932 61.300 0.297 0.000 1.438 203 I CB -0.215 37.916 38.000 0.218 0.000 1.111 203 I HN 0.373 nan 8.210 nan 0.000 0.431 204 W N 4.141 125.494 121.300 0.088 0.000 2.318 204 W HA -0.194 4.432 4.660 -0.056 0.000 0.313 204 W C -0.964 175.596 176.519 0.069 0.000 1.221 204 W CA 1.723 59.087 57.345 0.032 0.000 1.266 204 W CB -1.561 27.907 29.460 0.014 0.000 1.150 204 W HN 0.061 nan 8.180 nan 0.000 0.496 205 P HA -0.211 nan 4.420 nan 0.000 0.216 205 P C 1.026 178.036 177.300 -0.483 0.000 1.150 205 P CA 2.067 64.861 63.100 -0.510 0.000 0.843 205 P CB -0.632 30.819 31.700 -0.415 0.000 0.787 206 Y N -1.000 119.230 120.300 -0.117 0.000 2.263 206 Y HA -0.112 4.304 4.550 -0.223 0.000 0.292 206 Y C 2.460 178.313 175.900 -0.078 0.000 1.130 206 Y CA 0.688 58.803 58.100 0.026 0.000 1.179 206 Y CB -1.407 37.194 38.460 0.235 0.000 0.998 206 Y HN -0.256 nan 8.280 nan 0.000 0.532 207 V N -0.823 118.887 119.914 -0.340 0.000 2.343 207 V HA -0.311 3.566 4.120 -0.405 0.000 0.247 207 V C 2.050 178.024 176.094 -0.200 0.000 1.051 207 V CA 1.815 63.777 62.300 -0.562 0.000 1.036 207 V CB -0.849 30.679 31.823 -0.491 0.000 0.654 207 V HN 0.381 nan 8.190 nan 0.000 0.451 208 Y N 1.456 121.340 120.300 -0.693 0.000 2.145 208 Y HA -0.239 3.991 4.550 -0.533 0.000 0.286 208 Y C 2.471 178.252 175.900 -0.197 0.000 1.145 208 Y CA 1.295 59.019 58.100 -0.627 0.000 1.148 208 Y CB -0.995 36.691 38.460 -1.291 0.000 0.981 208 Y HN 0.189 nan 8.280 nan 0.000 0.507 209 A N -0.303 122.449 122.820 -0.113 0.000 1.902 209 A HA -0.225 3.852 4.320 -0.405 0.000 0.217 209 A C 2.235 179.865 177.584 0.076 0.000 1.181 209 A CA 1.408 53.399 52.037 -0.075 0.000 0.623 209 A CB -1.595 17.352 19.000 -0.090 0.000 0.818 209 A HN 0.497 nan 8.150 nan 0.000 0.443 210 F N 0.633 120.608 119.950 0.042 0.000 2.120 210 F HA -0.161 4.110 4.527 -0.427 0.000 0.300 210 F C 1.719 177.527 175.800 0.015 0.000 1.095 210 F CA 1.781 59.842 58.000 0.102 0.000 1.249 210 F CB -0.284 38.889 39.000 0.289 0.000 0.995 210 F HN 0.133 nan 8.300 nan 0.000 0.480 211 L N 0.039 121.161 121.223 -0.168 0.000 2.478 211 L HA -0.119 3.978 4.340 -0.405 0.000 0.223 211 L C 2.368 179.052 176.870 -0.310 0.000 1.140 211 L CA 0.151 54.715 54.840 -0.460 0.000 0.842 211 L CB -0.624 40.997 42.059 -0.729 0.000 0.953 211 L HN 0.146 nan 8.230 nan 0.000 0.452 212 Q N -0.004 119.762 119.800 -0.056 0.000 2.112 212 Q HA -0.219 3.878 4.340 -0.405 0.000 0.206 212 Q C 2.251 178.244 176.000 -0.011 0.000 0.987 212 Q CA 2.281 58.124 55.803 0.068 0.000 0.858 212 Q CB -0.690 28.053 28.738 0.007 0.000 0.905 212 Q HN 0.599 nan 8.270 nan 0.000 0.420 213 T N -2.990 111.497 114.554 -0.111 0.000 3.129 213 T HA 0.139 4.246 4.350 -0.405 0.000 0.251 213 T C 1.365 175.984 174.700 -0.135 0.000 1.117 213 T CA 0.217 62.255 62.100 -0.104 0.000 1.034 213 T CB 0.220 69.024 68.868 -0.107 0.000 0.968 213 T HN 0.173 nan 8.240 nan 0.000 0.526 214 K N 0.040 120.320 120.400 -0.200 0.000 2.365 214 K HA 0.455 4.532 4.320 -0.405 0.000 0.195 214 K C -0.025 176.490 176.600 -0.141 0.000 1.079 214 K CA 0.044 56.202 56.287 -0.215 0.000 0.979 214 K CB 1.184 33.470 32.500 -0.357 0.000 0.929 214 K HN 0.273 nan 8.250 nan 0.000 0.523 215 V N 2.126 121.977 119.914 -0.105 0.000 2.891 215 V HA 0.298 4.175 4.120 -0.405 0.000 0.304 215 V C -2.934 173.255 176.094 0.157 0.000 1.171 215 V CA -2.280 60.015 62.300 -0.009 0.000 0.943 215 V CB 2.238 34.024 31.823 -0.062 0.000 1.037 215 V HN -0.064 nan 8.190 nan 0.000 0.427 216 P HA 0.234 nan 4.420 nan 0.000 0.267 216 P C -0.525 176.956 177.300 0.301 0.000 1.200 216 P CA 0.102 63.315 63.100 0.189 0.000 0.772 216 P CB 0.364 32.133 31.700 0.116 0.000 0.855 217 Q N 0.000 119.919 119.800 0.199 0.000 2.315 217 Q HA 0.000 4.097 4.340 -0.405 0.000 0.214 217 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 217 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481