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 3h6i_1_F DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXTLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.001 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.053 nan 4.420 nan 0.000 0.216 9 P C 1.258 178.566 177.300 0.012 0.000 1.150 9 P CA 0.934 64.035 63.100 0.003 0.000 0.837 9 P CB 0.201 31.904 31.700 0.005 0.000 0.786 10 E N -0.589 119.621 120.200 0.017 0.000 2.107 10 E HA -0.187 4.163 4.350 0.000 0.000 0.191 10 E C 2.089 178.707 176.600 0.030 0.000 0.982 10 E CA 0.953 57.369 56.400 0.027 0.000 0.809 10 E CB -0.218 29.496 29.700 0.024 0.000 0.756 10 E HN 0.408 nan 8.360 nan 0.000 0.459 11 Q N 0.020 119.832 119.800 0.020 0.000 2.137 11 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 11 Q C 2.064 178.073 176.000 0.015 0.000 0.960 11 Q CA 0.945 56.760 55.803 0.019 0.000 0.847 11 Q CB 0.042 28.787 28.738 0.012 0.000 0.915 11 Q HN 0.175 nan 8.270 nan 0.000 0.448 12 A N 0.287 123.108 122.820 0.002 0.000 1.933 12 A HA -0.210 4.110 4.320 0.000 0.000 0.218 12 A C 1.923 179.496 177.584 -0.019 0.000 1.175 12 A CA 1.395 53.421 52.037 -0.018 0.000 0.628 12 A CB -0.401 18.578 19.000 -0.036 0.000 0.814 12 A HN 0.369 nan 8.150 nan 0.000 0.444 13 M N -1.023 118.585 119.600 0.013 0.000 2.132 13 M HA -0.028 4.452 4.480 0.000 0.000 0.263 13 M C 2.137 178.526 176.300 0.148 0.000 1.065 13 M CA 1.476 56.819 55.300 0.072 0.000 1.122 13 M CB -0.338 32.332 32.600 0.117 0.000 1.365 13 M HN 0.412 nan 8.290 nan 0.000 0.411 14 R N -0.319 120.243 120.500 0.103 0.000 2.092 14 R HA -0.123 4.217 4.340 0.000 0.000 0.231 14 R C 1.970 178.322 176.300 0.086 0.000 1.119 14 R CA 1.489 57.652 56.100 0.105 0.000 0.970 14 R CB -0.100 30.243 30.300 0.071 0.000 0.864 14 R HN 0.487 nan 8.270 nan 0.000 0.440 15 E N 0.059 120.289 120.200 0.050 0.000 2.047 15 E HA -0.210 4.140 4.350 0.000 0.000 0.191 15 E C 2.080 178.700 176.600 0.032 0.000 0.987 15 E CA 1.011 57.428 56.400 0.028 0.000 0.799 15 E CB -0.175 29.529 29.700 0.006 0.000 0.752 15 E HN 0.339 nan 8.360 nan 0.000 0.449 16 R N 0.928 121.444 120.500 0.026 0.000 2.105 16 R HA -0.081 4.259 4.340 0.000 0.000 0.239 16 R C 2.610 179.018 176.300 0.180 0.000 1.135 16 R CA 1.374 57.487 56.100 0.021 0.000 0.967 16 R CB -0.229 29.941 30.300 -0.217 0.000 0.861 16 R HN 0.020 nan 8.270 nan 0.000 0.442 17 S N 0.579 116.452 115.700 0.289 0.000 2.382 17 S HA -0.109 4.361 4.470 0.000 0.000 0.228 17 S C 1.664 176.223 174.600 -0.070 0.000 1.027 17 S CA 1.042 59.382 58.200 0.233 0.000 0.991 17 S CB -0.055 63.345 63.200 0.333 0.000 0.823 17 S HN 0.277 nan 8.310 nan 0.000 0.469 18 E N 1.188 121.387 120.200 -0.002 0.000 2.072 18 E HA -0.007 4.343 4.350 0.000 0.000 0.190 18 E C 2.108 178.666 176.600 -0.069 0.000 0.982 18 E CA 0.424 56.804 56.400 -0.034 0.000 0.803 18 E CB -0.538 29.163 29.700 0.002 0.000 0.755 18 E HN 0.421 nan 8.360 nan 0.000 0.453 19 L N 0.492 121.685 121.223 -0.051 0.000 2.042 19 L HA -0.208 4.132 4.340 0.000 0.000 0.210 19 L C 2.240 179.059 176.870 -0.085 0.000 1.076 19 L CA 1.679 56.492 54.840 -0.045 0.000 0.749 19 L CB -0.209 41.840 42.059 -0.017 0.000 0.893 19 L HN 0.068 nan 8.230 nan 0.000 0.432 20 A N -0.422 122.293 122.820 -0.175 0.000 1.872 20 A HA -0.215 4.105 4.320 0.000 0.000 0.214 20 A C 2.424 179.807 177.584 -0.335 0.000 1.187 20 A CA 1.444 53.306 52.037 -0.290 0.000 0.614 20 A CB -0.637 18.019 19.000 -0.574 0.000 0.826 20 A HN 0.437 nan 8.150 nan 0.000 0.442 21 R N -0.010 120.233 120.500 -0.428 0.000 2.127 21 R HA -0.152 4.188 4.340 0.000 0.000 0.238 21 R C 1.985 178.235 176.300 -0.083 0.000 1.134 21 R CA 1.848 57.819 56.100 -0.215 0.000 0.975 21 R CB -0.200 30.023 30.300 -0.128 0.000 0.865 21 R HN 0.531 nan 8.270 nan 0.000 0.447 22 K N -1.154 119.201 120.400 -0.075 0.000 2.103 22 K HA -0.033 4.287 4.320 0.000 0.000 0.204 22 K C 2.013 178.601 176.600 -0.019 0.000 1.052 22 K CA 1.199 57.467 56.287 -0.032 0.000 0.945 22 K CB -0.180 32.305 32.500 -0.026 0.000 0.722 22 K HN 0.302 nan 8.250 nan 0.000 0.443 23 G N 1.213 109.997 108.800 -0.026 0.000 2.408 23 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 23 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 23 G C 1.479 176.391 174.900 0.019 0.000 1.150 23 G CA 0.571 45.670 45.100 -0.002 0.000 0.776 23 G HN 0.120 nan 8.290 nan 0.000 0.542 24 I N 1.275 121.853 120.570 0.014 0.000 2.286 24 I HA -0.076 4.094 4.170 0.000 0.000 0.245 24 I C 3.224 179.362 176.117 0.035 0.000 1.104 24 I CA 0.875 62.199 61.300 0.040 0.000 1.397 24 I CB -0.148 37.882 38.000 0.050 0.000 1.072 24 I HN 0.211 nan 8.210 nan 0.000 0.417 25 A N 0.573 123.406 122.820 0.021 0.000 1.972 25 A HA -0.219 4.101 4.320 0.000 0.000 0.219 25 A C 2.428 180.025 177.584 0.022 0.000 1.169 25 A CA 1.486 53.535 52.037 0.021 0.000 0.635 25 A CB -0.607 18.401 19.000 0.013 0.000 0.810 25 A HN 0.342 nan 8.150 nan 0.000 0.446 26 R N -0.612 119.901 120.500 0.022 0.000 2.153 26 R HA 0.161 4.501 4.340 0.000 0.000 0.218 26 R C 1.010 177.331 176.300 0.034 0.000 1.072 26 R CA 0.670 56.784 56.100 0.023 0.000 0.990 26 R CB -0.220 30.091 30.300 0.019 0.000 0.889 26 R HN 0.500 nan 8.270 nan 0.000 0.452 27 A N 1.269 124.118 122.820 0.047 0.000 2.272 27 A HA 0.279 4.599 4.320 0.000 0.000 0.275 27 A C -0.387 177.231 177.584 0.056 0.000 1.096 27 A CA -0.531 51.545 52.037 0.066 0.000 0.822 27 A CB 0.461 19.522 19.000 0.102 0.000 1.088 27 A HN 0.067 nan 8.150 nan 0.000 0.495 28 K N 0.585 121.024 120.400 0.064 0.000 2.230 28 K HA 0.261 4.581 4.320 0.000 0.000 0.253 28 K C 0.111 176.734 176.600 0.039 0.000 1.008 28 K CA 0.193 56.510 56.287 0.049 0.000 0.910 28 K CB 0.481 33.015 32.500 0.057 0.000 0.994 28 K HN 0.627 nan 8.250 nan 0.000 0.495 29 S N 0.223 115.939 115.700 0.027 0.000 2.617 29 S HA 0.498 4.968 4.470 0.000 0.000 0.283 29 S C -0.357 174.250 174.600 0.012 0.000 1.189 29 S CA -0.890 57.319 58.200 0.016 0.000 1.036 29 S CB 1.378 64.587 63.200 0.015 0.000 1.014 29 S HN 0.283 nan 8.310 nan 0.000 0.522 30 V N 1.980 121.895 119.914 0.003 0.000 2.789 30 V HA 0.623 4.743 4.120 0.000 0.000 0.311 30 V C -0.751 175.363 176.094 0.033 0.000 1.073 30 V CA -0.699 61.607 62.300 0.010 0.000 0.921 30 V CB 1.934 33.735 31.823 -0.035 0.000 1.009 30 V HN 0.622 nan 8.190 nan 0.000 0.426 31 V N 2.472 122.424 119.914 0.063 0.000 2.656 31 V HA 0.901 5.021 4.120 0.000 0.000 0.307 31 V C -0.126 176.040 176.094 0.120 0.000 1.051 31 V CA -0.317 62.026 62.300 0.072 0.000 0.893 31 V CB 2.038 33.879 31.823 0.030 0.000 0.999 31 V HN 1.126 nan 8.190 nan 0.000 0.426 32 A N 5.885 128.771 122.820 0.109 0.000 2.343 32 A HA 0.972 5.292 4.320 0.000 0.000 0.308 32 A C -1.264 176.323 177.584 0.005 0.000 1.092 32 A CA -0.440 51.621 52.037 0.040 0.000 0.751 32 A CB 1.260 20.325 19.000 0.110 0.000 1.203 32 A HN 1.099 nan 8.150 nan 0.000 0.452 33 L N -0.176 121.024 121.223 -0.038 0.000 2.424 33 L HA 0.974 5.314 4.340 0.000 0.000 0.258 33 L C -0.036 176.898 176.870 0.107 0.000 0.995 33 L CA -0.936 53.941 54.840 0.062 0.000 0.821 33 L CB 1.416 43.570 42.059 0.158 0.000 1.383 33 L HN 0.828 nan 8.230 nan 0.000 0.410 34 A N 1.371 124.299 122.820 0.179 0.000 2.366 34 A HA 0.674 4.994 4.320 0.000 0.000 0.272 34 A C -0.726 177.086 177.584 0.380 0.000 1.135 34 A CA 0.014 52.187 52.037 0.226 0.000 0.804 34 A CB -0.183 18.930 19.000 0.187 0.000 1.064 34 A HN 1.052 nan 8.150 nan 0.000 0.499 35 Y N -0.712 119.642 120.300 0.090 0.000 2.876 35 Y HA 0.683 5.233 4.550 -0.000 0.000 0.317 35 Y C 1.112 177.031 175.900 0.031 0.000 1.369 35 Y CA -0.343 57.791 58.100 0.057 0.000 1.101 35 Y CB 0.733 39.208 38.460 0.025 0.000 1.346 35 Y HN 0.612 nan 8.280 nan 0.000 0.505 36 A N 0.706 123.451 122.820 -0.126 0.000 1.858 36 A HA 0.046 4.366 4.320 0.000 0.000 0.216 36 A C 1.893 179.206 177.584 -0.453 0.000 1.190 36 A CA 1.848 53.760 52.037 -0.208 0.000 0.617 36 A CB -1.705 17.278 19.000 -0.029 0.000 0.827 36 A HN 1.169 nan 8.150 nan 0.000 0.443 37 G N -2.274 105.973 108.800 -0.922 0.000 3.088 37 G HA2 0.444 4.404 3.960 0.000 0.000 0.212 37 G HA3 0.444 4.404 3.960 0.000 0.000 0.212 37 G C 0.721 175.190 174.900 -0.719 0.000 1.173 37 G CA 0.821 45.508 45.100 -0.688 0.000 0.779 37 G HN 1.438 nan 8.290 nan 0.000 0.540 38 G N -1.355 106.885 108.800 -0.933 0.000 2.174 38 G HA2 0.170 4.130 3.960 0.000 0.000 0.070 38 G HA3 0.170 4.130 3.960 0.000 0.000 0.070 38 G C -1.321 173.473 174.900 -0.176 0.000 1.120 38 G CA 0.043 44.911 45.100 -0.387 0.000 1.194 38 G HN 0.607 nan 8.290 nan 0.000 0.435 39 V N 0.825 120.761 119.914 0.037 0.000 2.823 39 V HA 0.807 4.927 4.120 0.000 0.000 0.312 39 V C -0.839 175.265 176.094 0.016 0.000 1.072 39 V CA -0.586 61.718 62.300 0.007 0.000 0.937 39 V CB 1.735 33.418 31.823 -0.233 0.000 1.013 39 V HN 1.052 nan 8.190 nan 0.000 0.430 40 L N 3.772 124.919 121.223 -0.127 0.000 2.362 40 L HA 0.760 5.100 4.340 0.000 0.000 0.275 40 L C -1.558 175.144 176.870 -0.281 0.000 0.998 40 L CA 0.088 54.820 54.840 -0.180 0.000 0.820 40 L CB 1.558 43.492 42.059 -0.209 0.000 1.270 40 L HN 0.458 nan 8.230 nan 0.000 0.415 41 F N 4.573 124.544 119.950 0.035 0.000 2.482 41 F HA 0.728 5.255 4.527 0.000 0.000 0.331 41 F C -0.363 175.443 175.800 0.011 0.000 1.115 41 F CA -0.786 57.238 58.000 0.040 0.000 0.955 41 F CB 2.155 41.204 39.000 0.083 0.000 1.136 41 F HN 0.129 nan 8.300 nan 0.000 0.452 42 V N 2.749 122.784 119.914 0.201 0.000 2.569 42 V HA 0.856 4.976 4.120 0.000 0.000 0.301 42 V C -0.613 175.534 176.094 0.088 0.000 1.044 42 V CA -0.817 61.546 62.300 0.104 0.000 0.874 42 V CB 1.479 33.328 31.823 0.044 0.000 1.002 42 V HN 0.924 nan 8.190 nan 0.000 0.424 43 A N 3.285 126.148 122.820 0.072 0.000 2.435 43 A HA 0.798 5.118 4.320 0.000 0.000 0.304 43 A C -0.460 177.150 177.584 0.044 0.000 1.064 43 A CA -0.713 51.355 52.037 0.051 0.000 0.727 43 A CB 1.293 20.320 19.000 0.046 0.000 1.284 43 A HN 0.793 nan 8.150 nan 0.000 0.415 44 E N 1.703 121.925 120.200 0.037 0.000 2.003 44 E HA 0.181 4.531 4.350 0.000 0.000 0.279 44 E C -0.940 175.687 176.600 0.045 0.000 1.132 44 E CA -0.087 56.333 56.400 0.034 0.000 0.888 44 E CB 0.352 30.069 29.700 0.028 0.000 1.056 44 E HN 0.421 nan 8.360 nan 0.000 0.399 45 N N 4.434 123.161 118.700 0.044 0.000 2.581 45 N HA 0.148 4.888 4.740 0.000 0.000 0.279 45 N C -2.174 173.357 175.510 0.034 0.000 1.124 45 N CA -1.977 51.103 53.050 0.051 0.000 0.833 45 N CB 1.339 39.869 38.487 0.072 0.000 1.338 45 N HN 0.131 nan 8.380 nan 0.000 0.533 46 P HA -0.059 nan 4.420 nan 0.000 0.217 46 P C 0.449 177.752 177.300 0.004 0.000 1.151 46 P CA 0.569 63.676 63.100 0.011 0.000 0.828 46 P CB 0.303 32.006 31.700 0.005 0.000 0.788 47 S N 0.299 115.997 115.700 -0.003 0.000 2.531 47 S HA 0.069 4.539 4.470 0.000 0.000 0.279 47 S C 1.653 176.249 174.600 -0.007 0.000 1.305 47 S CA -0.596 57.591 58.200 -0.023 0.000 1.058 47 S CB 0.338 63.498 63.200 -0.065 0.000 0.899 47 S HN 0.082 nan 8.310 nan 0.000 0.493 48 R N 3.087 123.581 120.500 -0.009 0.000 2.075 48 R HA -0.043 4.297 4.340 0.000 0.000 0.232 48 R C 1.888 178.192 176.300 0.008 0.000 1.126 48 R CA 1.696 57.799 56.100 0.005 0.000 0.963 48 R CB -0.793 29.508 30.300 0.002 0.000 0.858 48 R HN 0.685 nan 8.270 nan 0.000 0.435 49 S N 0.306 115.994 115.700 -0.020 0.000 2.517 49 S HA 0.215 4.685 4.470 0.000 0.000 0.214 49 S C 0.721 175.295 174.600 -0.043 0.000 0.991 49 S CA -0.490 57.697 58.200 -0.020 0.000 0.906 49 S CB 0.130 63.307 63.200 -0.039 0.000 0.789 49 S HN 0.105 nan 8.310 nan 0.000 0.513 50 L N 2.424 123.581 121.223 -0.109 0.000 2.280 50 L HA 0.494 4.834 4.340 0.000 0.000 0.287 50 L C -0.308 176.615 176.870 0.089 0.000 1.023 50 L CA -0.351 54.352 54.840 -0.227 0.000 0.819 50 L CB 1.476 43.138 42.059 -0.662 0.000 1.212 50 L HN 0.170 nan 8.230 nan 0.000 0.420 51 Q N 2.894 122.906 119.800 0.354 0.000 2.309 51 Q HA 0.371 4.711 4.340 0.000 0.000 0.264 51 Q C -0.232 176.076 176.000 0.514 0.000 1.008 51 Q CA -0.748 55.266 55.803 0.350 0.000 0.853 51 Q CB 2.586 31.475 28.738 0.252 0.000 1.314 51 Q HN 0.501 nan 8.270 nan 0.000 0.448 52 K N 1.073 121.674 120.400 0.335 0.000 2.355 52 K HA 0.309 4.629 4.320 0.000 0.000 0.198 52 K C 0.167 176.789 176.600 0.038 0.000 1.039 52 K CA 0.358 56.745 56.287 0.167 0.000 1.075 52 K CB 0.719 33.222 32.500 0.005 0.000 0.870 52 K HN 0.435 nan 8.250 nan 0.000 0.540 53 I N 0.341 120.979 120.570 0.113 0.000 2.569 53 I HA 0.252 4.422 4.170 0.000 0.000 0.296 53 I C -0.587 175.611 176.117 0.135 0.000 1.028 53 I CA -0.786 60.534 61.300 0.033 0.000 1.082 53 I CB 2.214 40.228 38.000 0.024 0.000 1.264 53 I HN -0.130 nan 8.210 nan 0.000 0.429 54 S N 3.320 119.014 115.700 -0.010 0.000 2.567 54 S HA 0.260 4.730 4.470 0.000 0.000 0.270 54 S C -1.316 172.764 174.600 -0.868 0.000 1.152 54 S CA -0.719 57.245 58.200 -0.393 0.000 0.835 54 S CB 1.657 64.742 63.200 -0.192 0.000 1.115 54 S HN 0.677 nan 8.310 nan 0.000 0.459 55 E N 1.944 121.319 120.200 -1.374 0.000 2.373 55 E HA 0.348 4.698 4.350 0.000 0.000 0.267 55 E C 0.111 176.529 176.600 -0.303 0.000 1.032 55 E CA -0.177 55.691 56.400 -0.887 0.000 0.889 55 E CB 0.576 29.883 29.700 -0.654 0.000 0.984 55 E HN 0.626 nan 8.360 nan 0.000 0.425 56 L N 3.123 124.311 121.223 -0.057 0.000 2.541 56 L HA 0.262 4.602 4.340 0.000 0.000 0.187 56 L C 0.058 177.046 176.870 0.196 0.000 1.098 56 L CA -0.058 54.823 54.840 0.069 0.000 0.846 56 L CB 0.363 42.526 42.059 0.174 0.000 1.151 56 L HN 0.590 nan 8.230 nan 0.000 0.492 57 Y N -0.806 119.520 120.300 0.043 0.000 2.974 57 Y HA 0.172 4.722 4.550 -0.000 0.000 0.310 57 Y C 0.512 176.456 175.900 0.074 0.000 1.551 57 Y CA -0.876 57.259 58.100 0.058 0.000 1.084 57 Y CB 0.733 39.238 38.460 0.076 0.000 1.446 57 Y HN -0.108 nan 8.280 nan 0.000 0.472 58 D N -0.033 120.308 120.400 -0.099 0.000 2.104 58 D HA -0.109 4.531 4.640 0.000 0.000 0.194 58 D C 1.217 177.546 176.300 0.047 0.000 0.994 58 D CA 1.612 55.575 54.000 -0.062 0.000 0.830 58 D CB 0.230 40.996 40.800 -0.057 0.000 0.959 58 D HN 0.296 nan 8.370 nan 0.000 0.452 59 R N -0.194 120.351 120.500 0.076 0.000 2.437 59 R HA 0.239 4.579 4.340 0.000 0.000 0.257 59 R C -0.145 176.253 176.300 0.163 0.000 0.927 59 R CA -0.114 56.018 56.100 0.053 0.000 1.078 59 R CB 0.565 30.788 30.300 -0.129 0.000 1.161 59 R HN 0.018 nan 8.270 nan 0.000 0.529 60 V N 0.603 120.652 119.914 0.225 0.000 2.427 60 V HA 0.717 4.837 4.120 0.000 0.000 0.286 60 V C 0.620 176.898 176.094 0.307 0.000 1.034 60 V CA -0.804 61.659 62.300 0.273 0.000 0.893 60 V CB 1.680 33.663 31.823 0.266 0.000 0.982 60 V HN 0.268 nan 8.190 nan 0.000 0.452 61 G N 2.471 111.509 108.800 0.397 0.000 2.600 61 G HA2 0.761 4.721 3.960 0.000 0.000 0.303 61 G HA3 0.761 4.721 3.960 0.000 0.000 0.303 61 G C -1.811 173.304 174.900 0.357 0.000 1.253 61 G CA -0.539 44.812 45.100 0.419 0.000 0.974 61 G HN 0.528 nan 8.290 nan 0.000 0.483 62 F N 0.191 120.076 119.950 -0.109 0.000 2.588 62 F HA 0.783 5.310 4.527 0.000 0.000 0.310 62 F C -0.384 175.153 175.800 -0.438 0.000 1.082 62 F CA -0.673 57.230 58.000 -0.161 0.000 0.929 62 F CB 2.318 41.260 39.000 -0.098 0.000 1.254 62 F HN 0.827 nan 8.300 nan 0.000 0.455 63 A N 3.336 125.625 122.820 -0.885 0.000 2.547 63 A HA 0.952 5.272 4.320 0.000 0.000 0.297 63 A C -1.882 175.110 177.584 -0.987 0.000 1.056 63 A CA -0.076 51.519 52.037 -0.737 0.000 0.688 63 A CB 1.232 19.991 19.000 -0.402 0.000 1.282 63 A HN 1.742 nan 8.150 nan 0.000 0.400 64 A N 0.186 122.487 122.820 -0.866 0.000 2.594 64 A HA 1.041 5.361 4.320 0.000 0.000 0.291 64 A C -0.508 176.581 177.584 -0.825 0.000 1.105 64 A CA -0.054 51.430 52.037 -0.922 0.000 0.694 64 A CB 1.321 19.621 19.000 -1.166 0.000 1.291 64 A HN 2.635 nan 8.150 nan 0.000 0.410 65 A N -0.465 122.035 122.820 -0.533 0.000 2.475 65 A HA 1.022 5.342 4.320 0.000 0.000 0.301 65 A C 0.285 177.884 177.584 0.025 0.000 1.059 65 A CA 0.282 52.187 52.037 -0.220 0.000 0.710 65 A CB 1.229 20.172 19.000 -0.094 0.000 1.288 65 A HN 2.882 nan 8.150 nan 0.000 0.408 66 G N 0.505 109.457 108.800 0.254 0.000 2.255 66 G HA2 0.121 4.081 3.960 0.000 0.000 0.216 66 G HA3 0.121 4.081 3.960 0.000 0.000 0.216 66 G C -0.604 174.511 174.900 0.358 0.000 1.307 66 G CA -0.327 44.947 45.100 0.290 0.000 1.162 66 G HN 0.837 nan 8.290 nan 0.000 0.494 67 K N 0.594 121.099 120.400 0.176 0.000 2.349 67 K HA 0.430 4.750 4.320 0.000 0.000 0.289 67 K C 1.251 177.651 176.600 -0.333 0.000 1.064 67 K CA -0.296 55.980 56.287 -0.019 0.000 0.947 67 K CB 0.203 32.653 32.500 -0.083 0.000 1.007 67 K HN 0.428 nan 8.250 nan 0.000 0.478 68 F N 5.106 124.686 119.950 -0.616 0.000 2.043 68 F HA -0.379 4.148 4.527 -0.000 0.000 0.297 68 F C 1.631 176.918 175.800 -0.855 0.000 1.118 68 F CA 2.702 60.010 58.000 -1.154 0.000 1.202 68 F CB -0.340 38.322 39.000 -0.563 0.000 0.965 68 F HN 0.818 nan 8.300 nan 0.000 0.482 69 N N -0.638 117.812 118.700 -0.417 0.000 2.192 69 N HA -0.226 4.514 4.740 0.000 0.000 0.188 69 N C 1.474 176.707 175.510 -0.462 0.000 1.013 69 N CA 1.775 54.603 53.050 -0.369 0.000 0.863 69 N CB -0.624 37.773 38.487 -0.150 0.000 0.990 69 N HN 0.543 nan 8.380 nan 0.000 0.430 70 E N -0.090 119.788 120.200 -0.535 0.000 2.060 70 E HA -0.089 4.261 4.350 0.000 0.000 0.189 70 E C 1.581 178.022 176.600 -0.266 0.000 0.974 70 E CA 1.101 57.119 56.400 -0.638 0.000 0.808 70 E CB -0.195 28.927 29.700 -0.962 0.000 0.768 70 E HN 0.667 nan 8.360 nan 0.000 0.453 71 F N 0.952 120.783 119.950 -0.199 0.000 2.456 71 F HA 0.101 4.628 4.527 0.000 0.000 0.298 71 F C 1.611 177.347 175.800 -0.107 0.000 1.104 71 F CA 0.802 58.775 58.000 -0.045 0.000 1.435 71 F CB -0.518 38.496 39.000 0.023 0.000 1.078 71 F HN -0.137 nan 8.300 nan 0.000 0.546 72 D N 0.767 120.937 120.400 -0.384 0.000 2.149 72 D HA -0.199 4.441 4.640 0.000 0.000 0.201 72 D C 1.989 178.162 176.300 -0.212 0.000 0.972 72 D CA 1.361 55.103 54.000 -0.432 0.000 0.835 72 D CB -0.306 39.877 40.800 -1.029 0.000 0.966 72 D HN 0.256 nan 8.370 nan 0.000 0.476 73 N N -0.569 118.034 118.700 -0.161 0.000 2.166 73 N HA -0.088 4.652 4.740 0.000 0.000 0.186 73 N C 1.698 177.255 175.510 0.078 0.000 1.019 73 N CA 0.989 54.027 53.050 -0.020 0.000 0.856 73 N CB -0.120 38.389 38.487 0.037 0.000 0.993 73 N HN 0.239 nan 8.380 nan 0.000 0.426 74 L N -0.330 120.986 121.223 0.156 0.000 2.156 74 L HA 0.018 4.358 4.340 0.000 0.000 0.208 74 L C 2.591 179.560 176.870 0.166 0.000 1.095 74 L CA 0.535 55.535 54.840 0.267 0.000 0.770 74 L CB -0.353 41.898 42.059 0.319 0.000 0.914 74 L HN 0.218 nan 8.230 nan 0.000 0.439 75 R N 0.659 121.061 120.500 -0.164 0.000 2.073 75 R HA -0.142 4.198 4.340 0.000 0.000 0.234 75 R C 2.466 178.609 176.300 -0.261 0.000 1.134 75 R CA 1.370 57.086 56.100 -0.641 0.000 0.952 75 R CB -0.021 29.841 30.300 -0.730 0.000 0.850 75 R HN 0.287 nan 8.270 nan 0.000 0.433 76 R N -0.710 119.711 120.500 -0.133 0.000 2.081 76 R HA -0.057 4.283 4.340 0.000 0.000 0.235 76 R C 2.400 178.695 176.300 -0.009 0.000 1.131 76 R CA 1.299 57.360 56.100 -0.064 0.000 0.960 76 R CB -0.537 29.736 30.300 -0.045 0.000 0.856 76 R HN 0.361 nan 8.270 nan 0.000 0.436 77 G N 0.343 109.164 108.800 0.035 0.000 2.422 77 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 77 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 77 G C 1.475 176.402 174.900 0.045 0.000 1.146 77 G CA 0.825 45.961 45.100 0.059 0.000 0.769 77 G HN 0.458 nan 8.290 nan 0.000 0.547 78 G N 0.820 109.643 108.800 0.039 0.000 2.408 78 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 78 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 78 G C 1.742 176.671 174.900 0.048 0.000 1.150 78 G CA 0.615 45.692 45.100 -0.038 0.000 0.776 78 G HN 0.439 nan 8.290 nan 0.000 0.542 79 I N 0.056 120.640 120.570 0.023 0.000 2.252 79 I HA -0.175 3.995 4.170 0.000 0.000 0.245 79 I C 2.843 178.992 176.117 0.054 0.000 1.102 79 I CA 1.217 62.539 61.300 0.038 0.000 1.385 79 I CB -0.175 37.817 38.000 -0.013 0.000 1.064 79 I HN 0.238 nan 8.210 nan 0.000 0.414 80 Q N 0.700 120.526 119.800 0.043 0.000 2.050 80 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 80 Q C 2.318 178.338 176.000 0.033 0.000 0.980 80 Q CA 1.996 57.820 55.803 0.035 0.000 0.840 80 Q CB -0.186 28.574 28.738 0.036 0.000 0.898 80 Q HN 0.442 nan 8.270 nan 0.000 0.424 81 F N 0.775 120.687 119.950 -0.064 0.000 2.069 81 F HA -0.207 4.320 4.527 0.000 0.000 0.298 81 F C 2.078 177.821 175.800 -0.094 0.000 1.113 81 F CA 1.774 59.722 58.000 -0.086 0.000 1.214 81 F CB -0.590 38.320 39.000 -0.149 0.000 0.978 81 F HN 0.154 nan 8.300 nan 0.000 0.474 82 A N -0.046 122.728 122.820 -0.077 0.000 1.902 82 A HA -0.208 4.112 4.320 0.000 0.000 0.217 82 A C 1.952 179.370 177.584 -0.276 0.000 1.181 82 A CA 2.073 53.951 52.037 -0.264 0.000 0.623 82 A CB -1.066 17.874 19.000 -0.101 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.443 83 D N -0.791 119.609 120.400 0.002 0.000 2.144 83 D HA -0.066 4.574 4.640 0.000 0.000 0.200 83 D C 2.000 178.319 176.300 0.032 0.000 0.978 83 D CA 1.741 55.816 54.000 0.124 0.000 0.833 83 D CB -0.567 40.294 40.800 0.102 0.000 0.961 83 D HN 0.398 nan 8.370 nan 0.000 0.470 84 T N 0.827 115.334 114.554 -0.078 0.000 2.821 84 T HA -0.065 4.285 4.350 0.000 0.000 0.267 84 T C 1.933 176.571 174.700 -0.104 0.000 1.046 84 T CA 0.658 62.712 62.100 -0.077 0.000 1.139 84 T CB 0.216 69.011 68.868 -0.121 0.000 0.871 84 T HN 0.018 nan 8.240 nan 0.000 0.454 85 R N 0.796 121.124 120.500 -0.287 0.000 2.066 85 R HA 0.060 4.400 4.340 0.000 0.000 0.232 85 R C 2.837 179.123 176.300 -0.025 0.000 1.131 85 R CA 1.390 57.364 56.100 -0.210 0.000 0.955 85 R CB -1.252 28.750 30.300 -0.497 0.000 0.851 85 R HN 0.477 nan 8.270 nan 0.000 0.432 86 G N -0.453 108.296 108.800 -0.084 0.000 2.448 86 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 86 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 86 G C 1.375 176.358 174.900 0.139 0.000 1.127 86 G CA 0.442 45.585 45.100 0.073 0.000 0.766 86 G HN 0.334 nan 8.290 nan 0.000 0.552 87 Y N 1.651 121.951 120.300 0.001 0.000 2.243 87 Y HA 0.250 4.800 4.550 0.000 0.000 0.293 87 Y C 2.816 178.657 175.900 -0.098 0.000 1.124 87 Y CA 0.998 59.082 58.100 -0.027 0.000 1.159 87 Y CB -0.270 38.170 38.460 -0.033 0.000 1.008 87 Y HN 0.206 nan 8.280 nan 0.000 0.527 88 A N -1.272 121.426 122.820 -0.203 0.000 2.014 88 A HA -0.028 4.292 4.320 0.000 0.000 0.218 88 A C 1.103 178.244 177.584 -0.738 0.000 1.163 88 A CA 1.394 53.141 52.037 -0.483 0.000 0.652 88 A CB -0.651 18.064 19.000 -0.475 0.000 0.808 88 A HN 0.559 nan 8.150 nan 0.000 0.449 89 Y N -0.211 120.016 120.300 -0.122 0.000 2.844 89 Y HA 0.395 4.945 4.550 0.000 0.000 0.130 89 Y C -0.097 175.756 175.900 -0.078 0.000 0.874 89 Y CA -0.072 57.971 58.100 -0.095 0.000 1.804 89 Y CB 0.017 38.427 38.460 -0.082 0.000 1.191 89 Y HN 0.381 nan 8.280 nan 0.000 0.336 90 D N -2.047 118.439 120.400 0.144 0.000 2.583 90 D HA 0.333 4.973 4.640 0.000 0.000 0.248 90 D C -0.089 176.290 176.300 0.132 0.000 1.209 90 D CA -0.830 53.224 54.000 0.089 0.000 0.848 90 D CB 1.043 41.884 40.800 0.069 0.000 1.431 90 D HN 0.023 nan 8.370 nan 0.000 0.436 91 R N -0.400 120.205 120.500 0.174 0.000 2.152 91 R HA -0.041 4.299 4.340 0.000 0.000 0.232 91 R C 1.745 178.225 176.300 0.300 0.000 1.117 91 R CA 0.787 57.078 56.100 0.319 0.000 0.981 91 R CB -0.114 30.364 30.300 0.297 0.000 0.870 91 R HN 0.392 nan 8.270 nan 0.000 0.451 92 R N 0.851 121.453 120.500 0.169 0.000 2.280 92 R HA -0.115 4.225 4.340 0.000 0.000 0.207 92 R C 1.271 177.624 176.300 0.087 0.000 1.043 92 R CA 1.109 57.282 56.100 0.121 0.000 1.006 92 R CB -0.002 30.290 30.300 -0.013 0.000 0.885 92 R HN 0.167 nan 8.270 nan 0.000 0.467 93 D N -0.628 119.802 120.400 0.050 0.000 2.224 93 D HA -0.075 4.565 4.640 0.000 0.000 0.205 93 D C -0.124 176.154 176.300 -0.037 0.000 0.965 93 D CA 0.424 54.414 54.000 -0.018 0.000 0.852 93 D CB 0.359 41.131 40.800 -0.046 0.000 0.947 93 D HN -0.107 nan 8.370 nan 0.000 0.494 94 V N 1.561 121.440 119.914 -0.058 0.000 2.439 94 V HA 0.321 4.441 4.120 0.000 0.000 0.271 94 V C 0.594 176.714 176.094 0.043 0.000 1.040 94 V CA 0.268 62.491 62.300 -0.129 0.000 1.002 94 V CB 0.500 31.980 31.823 -0.571 0.000 1.000 94 V HN 0.349 nan 8.190 nan 0.000 0.477 95 T N 1.298 115.879 114.554 0.044 0.000 2.901 95 T HA 0.583 4.933 4.350 0.000 0.000 0.293 95 T C 1.156 175.893 174.700 0.062 0.000 1.084 95 T CA -0.010 62.142 62.100 0.086 0.000 1.008 95 T CB 1.859 70.767 68.868 0.066 0.000 1.170 95 T HN 0.555 nan 8.240 nan 0.000 0.509 96 G N 0.219 109.080 108.800 0.103 0.000 2.422 96 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 96 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 96 G C 1.424 176.171 174.900 -0.253 0.000 1.146 96 G CA 0.796 45.945 45.100 0.081 0.000 0.769 96 G HN 0.887 nan 8.290 nan 0.000 0.547 97 R N 0.168 120.489 120.500 -0.298 0.000 2.083 97 R HA -0.150 4.190 4.340 0.000 0.000 0.237 97 R C 2.537 178.641 176.300 -0.327 0.000 1.137 97 R CA 2.050 57.847 56.100 -0.504 0.000 0.951 97 R CB -0.467 29.746 30.300 -0.144 0.000 0.851 97 R HN 0.504 nan 8.270 nan 0.000 0.434 98 Q N 0.304 120.005 119.800 -0.165 0.000 2.050 98 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 98 Q C 2.301 178.190 176.000 -0.184 0.000 0.980 98 Q CA 1.734 57.470 55.803 -0.112 0.000 0.840 98 Q CB -0.059 28.681 28.738 0.003 0.000 0.898 98 Q HN 0.431 nan 8.270 nan 0.000 0.424 99 L N 0.012 121.148 121.223 -0.146 0.000 2.093 99 L HA -0.148 4.192 4.340 0.000 0.000 0.208 99 L C 2.481 179.227 176.870 -0.208 0.000 1.085 99 L CA 1.048 55.758 54.840 -0.217 0.000 0.755 99 L CB -0.432 41.607 42.059 -0.033 0.000 0.904 99 L HN 0.286 nan 8.230 nan 0.000 0.435 100 A N -0.171 122.558 122.820 -0.151 0.000 1.902 100 A HA -0.245 4.075 4.320 0.000 0.000 0.217 100 A C 2.134 179.651 177.584 -0.112 0.000 1.181 100 A CA 1.933 53.917 52.037 -0.088 0.000 0.623 100 A CB -0.661 18.120 19.000 -0.365 0.000 0.818 100 A HN 0.446 nan 8.150 nan 0.000 0.443 101 N N 0.401 118.974 118.700 -0.211 0.000 2.069 101 N HA -0.137 4.603 4.740 0.000 0.000 0.191 101 N C 1.639 177.022 175.510 -0.211 0.000 1.031 101 N CA 1.853 54.794 53.050 -0.182 0.000 0.852 101 N CB -0.450 37.926 38.487 -0.184 0.000 1.018 101 N HN 0.190 nan 8.380 nan 0.000 0.423 102 V N 0.390 120.086 119.914 -0.363 0.000 2.407 102 V HA -0.209 3.911 4.120 0.000 0.000 0.248 102 V C 1.819 177.717 176.094 -0.327 0.000 1.055 102 V CA 1.336 63.326 62.300 -0.517 0.000 1.049 102 V CB -0.762 30.417 31.823 -1.073 0.000 0.662 102 V HN 0.266 nan 8.190 nan 0.000 0.455 103 Y N 0.596 120.785 120.300 -0.185 0.000 2.242 103 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 103 Y C 2.510 178.357 175.900 -0.088 0.000 1.137 103 Y CA 0.783 58.828 58.100 -0.093 0.000 1.181 103 Y CB -1.116 37.331 38.460 -0.023 0.000 0.989 103 Y HN 0.188 nan 8.280 nan 0.000 0.527 104 A N -0.041 122.811 122.820 0.053 0.000 1.902 104 A HA -0.211 4.109 4.320 0.000 0.000 0.217 104 A C 2.184 179.747 177.584 -0.035 0.000 1.181 104 A CA 1.646 53.675 52.037 -0.013 0.000 0.623 104 A CB -0.500 18.475 19.000 -0.042 0.000 0.818 104 A HN 0.386 nan 8.150 nan 0.000 0.443 105 Q N -0.546 119.217 119.800 -0.061 0.000 2.046 105 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 105 Q C 2.235 178.206 176.000 -0.049 0.000 0.975 105 Q CA 2.034 57.799 55.803 -0.064 0.000 0.836 105 Q CB -1.044 27.636 28.738 -0.097 0.000 0.896 105 Q HN 0.682 nan 8.270 nan 0.000 0.428 106 T N 2.231 116.756 114.554 -0.048 0.000 2.708 106 T HA -0.073 4.277 4.350 0.000 0.000 0.266 106 T C 2.146 176.819 174.700 -0.045 0.000 1.037 106 T CA 0.864 62.940 62.100 -0.039 0.000 1.146 106 T CB -0.287 68.580 68.868 -0.002 0.000 0.865 106 T HN 0.125 nan 8.240 nan 0.000 0.435 107 L N 0.692 121.911 121.223 -0.007 0.000 2.093 107 L HA 0.010 4.350 4.340 0.000 0.000 0.208 107 L C 3.002 179.884 176.870 0.020 0.000 1.085 107 L CA 1.228 56.060 54.840 -0.013 0.000 0.755 107 L CB -0.895 41.175 42.059 0.019 0.000 0.904 107 L HN 0.380 nan 8.230 nan 0.000 0.435 108 G N -0.965 107.839 108.800 0.007 0.000 2.418 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 108 G C 1.574 176.523 174.900 0.082 0.000 1.158 108 G CA 1.286 46.411 45.100 0.043 0.000 0.771 108 G HN 0.275 nan 8.290 nan 0.000 0.545 109 T N 1.150 115.717 114.554 0.023 0.000 2.777 109 T HA 0.014 4.364 4.350 0.000 0.000 0.266 109 T C 2.393 177.093 174.700 -0.000 0.000 1.040 109 T CA 0.763 62.867 62.100 0.006 0.000 1.141 109 T CB -0.102 68.753 68.868 -0.023 0.000 0.868 109 T HN 0.238 nan 8.240 nan 0.000 0.444 110 I N 0.322 120.871 120.570 -0.035 0.000 2.179 110 I HA -0.130 4.040 4.170 0.000 0.000 0.242 110 I C 2.119 178.264 176.117 0.046 0.000 1.088 110 I CA 1.374 62.627 61.300 -0.078 0.000 1.357 110 I CB -0.353 37.464 38.000 -0.305 0.000 1.051 110 I HN 0.154 nan 8.210 nan 0.000 0.409 111 F N 1.360 121.297 119.950 -0.020 0.000 2.102 111 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 111 F C 2.572 178.392 175.800 0.034 0.000 1.105 111 F CA 2.009 60.035 58.000 0.043 0.000 1.239 111 F CB -0.534 38.513 39.000 0.078 0.000 0.991 111 F HN -0.093 nan 8.300 nan 0.000 0.474 112 T N -0.875 113.713 114.554 0.056 0.000 2.812 112 T HA -0.135 4.215 4.350 0.000 0.000 0.264 112 T C 1.498 176.153 174.700 -0.076 0.000 1.042 112 T CA 1.676 63.747 62.100 -0.049 0.000 1.140 112 T CB -0.134 68.769 68.868 0.059 0.000 0.870 112 T HN 0.149 nan 8.240 nan 0.000 0.445 113 E N 0.043 120.219 120.200 -0.039 0.000 2.498 113 E HA 0.213 4.563 4.350 0.000 0.000 0.203 113 E C 0.492 177.070 176.600 -0.036 0.000 1.013 113 E CA -0.026 56.352 56.400 -0.036 0.000 0.927 113 E CB 0.485 30.173 29.700 -0.019 0.000 1.012 113 E HN 0.438 nan 8.360 nan 0.000 0.482 114 Q N -0.920 118.856 119.800 -0.039 0.000 2.215 114 Q HA 0.498 4.838 4.340 0.000 0.000 0.256 114 Q C 0.455 176.442 176.000 -0.023 0.000 0.972 114 Q CA -0.029 55.764 55.803 -0.017 0.000 0.889 114 Q CB 1.591 30.333 28.738 0.008 0.000 1.281 114 Q HN 0.153 nan 8.270 nan 0.000 0.456 115 A N 1.518 124.337 122.820 -0.003 0.000 2.216 115 A HA -0.066 4.254 4.320 0.000 0.000 0.214 115 A C 0.501 178.082 177.584 -0.005 0.000 1.160 115 A CA 1.213 53.244 52.037 -0.010 0.000 0.725 115 A CB 0.095 19.095 19.000 -0.000 0.000 0.784 115 A HN 0.486 nan 8.150 nan 0.000 0.472 116 K N 0.041 120.453 120.400 0.020 0.000 2.561 116 K HA 0.348 4.668 4.320 0.000 0.000 0.254 116 K C -3.327 173.340 176.600 0.111 0.000 0.942 116 K CA -1.788 54.527 56.287 0.047 0.000 0.818 116 K CB 2.331 34.870 32.500 0.065 0.000 1.306 116 K HN -0.064 nan 8.250 nan 0.000 0.435 117 P HA 0.112 nan 4.420 nan 0.000 0.276 117 P C -0.899 176.625 177.300 0.373 0.000 1.252 117 P CA -0.408 62.854 63.100 0.271 0.000 0.802 117 P CB 0.467 32.413 31.700 0.409 0.000 1.035 118 Y N 0.233 120.640 120.300 0.179 0.000 2.377 118 Y HA 0.090 4.640 4.550 -0.000 0.000 0.330 118 Y C 1.262 177.242 175.900 0.134 0.000 1.108 118 Y CA -0.212 57.969 58.100 0.135 0.000 1.308 118 Y CB 0.036 38.577 38.460 0.135 0.000 1.216 118 Y HN 0.358 nan 8.280 nan 0.000 0.518 119 E N 3.342 123.640 120.200 0.162 0.000 2.110 119 E HA 0.325 4.675 4.350 0.000 0.000 0.300 119 E C -0.773 175.912 176.600 0.141 0.000 1.278 119 E CA -0.292 56.168 56.400 0.101 0.000 1.365 119 E CB 0.003 29.725 29.700 0.038 0.000 1.283 119 E HN 0.398 nan 8.360 nan 0.000 0.490 120 V N -1.747 118.292 119.914 0.208 0.000 3.159 120 V HA 0.593 4.713 4.120 0.000 0.000 0.308 120 V C -0.847 175.336 176.094 0.149 0.000 1.190 120 V CA -1.060 61.358 62.300 0.197 0.000 1.037 120 V CB 2.443 34.416 31.823 0.249 0.000 1.060 120 V HN 0.245 nan 8.190 nan 0.000 0.437 121 E N 1.172 121.397 120.200 0.040 0.000 2.275 121 E HA 0.714 5.064 4.350 0.000 0.000 0.270 121 E C -2.163 174.338 176.600 -0.164 0.000 0.882 121 E CA -0.728 55.658 56.400 -0.023 0.000 0.758 121 E CB 2.156 31.852 29.700 -0.007 0.000 1.195 121 E HN 0.718 nan 8.360 nan 0.000 0.419 122 L N 2.811 123.914 121.223 -0.201 0.000 2.362 122 L HA 0.534 4.874 4.340 0.000 0.000 0.271 122 L C -0.969 175.736 176.870 -0.275 0.000 1.002 122 L CA -0.762 53.851 54.840 -0.379 0.000 0.818 122 L CB 1.784 43.565 42.059 -0.463 0.000 1.298 122 L HN 0.663 nan 8.230 nan 0.000 0.420 123 C N 3.235 122.330 119.300 -0.342 0.000 2.369 123 C HA 0.876 5.336 4.460 0.000 0.000 0.322 123 C C -0.729 174.239 174.990 -0.036 0.000 1.258 123 C CA -0.485 58.470 59.018 -0.106 0.000 1.487 123 C CB 0.848 28.585 27.740 -0.004 0.000 2.165 123 C HN 0.549 nan 8.230 nan 0.000 0.483 124 V N 5.790 125.799 119.914 0.157 0.000 2.448 124 V HA 0.831 4.951 4.120 0.000 0.000 0.295 124 V C 0.475 176.791 176.094 0.370 0.000 1.025 124 V CA 0.005 62.479 62.300 0.290 0.000 0.859 124 V CB 1.377 33.390 31.823 0.316 0.000 0.988 124 V HN 1.187 nan 8.190 nan 0.000 0.431 125 A N 4.137 127.204 122.820 0.411 0.000 2.384 125 A HA 0.942 5.262 4.320 0.000 0.000 0.312 125 A C -0.715 177.058 177.584 0.315 0.000 1.113 125 A CA -0.621 51.619 52.037 0.338 0.000 0.779 125 A CB 1.866 21.034 19.000 0.279 0.000 1.307 125 A HN 0.815 nan 8.150 nan 0.000 0.436 126 E N 0.366 120.702 120.200 0.227 0.000 2.308 126 E HA 0.555 4.905 4.350 0.000 0.000 0.275 126 E C -1.253 175.415 176.600 0.113 0.000 0.890 126 E CA -0.688 55.826 56.400 0.189 0.000 0.754 126 E CB 2.102 31.928 29.700 0.210 0.000 1.207 126 E HN 0.871 nan 8.360 nan 0.000 0.426 127 V N 0.395 120.359 119.914 0.083 0.000 3.177 127 V HA 0.937 5.057 4.120 0.000 0.000 0.319 127 V C 0.244 176.351 176.094 0.021 0.000 1.125 127 V CA -0.503 61.821 62.300 0.039 0.000 1.029 127 V CB 1.177 33.014 31.823 0.024 0.000 1.119 127 V HN 0.825 nan 8.190 nan 0.000 0.452 128 A N -0.059 122.775 122.820 0.025 0.000 2.406 128 A HA 0.491 4.811 4.320 0.000 0.000 0.243 128 A C 0.067 177.669 177.584 0.030 0.000 1.082 128 A CA -0.001 52.069 52.037 0.056 0.000 0.786 128 A CB -0.613 18.419 19.000 0.054 0.000 1.029 128 A HN 1.064 nan 8.150 nan 0.000 0.495 129 H N -1.125 117.998 119.070 0.087 0.000 2.671 129 H HA 0.269 4.825 4.556 -0.000 0.000 0.372 129 H C -0.300 175.108 175.328 0.134 0.000 1.227 129 H CA 0.835 56.953 56.048 0.118 0.000 1.426 129 H CB 0.184 30.010 29.762 0.105 0.000 1.480 129 H HN 0.626 nan 8.280 nan 0.000 0.611 130 Y N 0.874 121.255 120.300 0.135 0.000 2.717 130 Y HA 0.109 4.659 4.550 0.000 0.000 0.330 130 Y C 1.398 177.344 175.900 0.076 0.000 1.217 130 Y CA 1.264 59.412 58.100 0.080 0.000 1.506 130 Y CB -0.184 38.317 38.460 0.068 0.000 1.268 130 Y HN 0.895 nan 8.280 nan 0.000 0.561 131 G N 3.728 112.220 108.800 -0.512 0.000 2.148 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 131 G C -0.003 174.804 174.900 -0.156 0.000 0.981 131 G CA 0.313 45.159 45.100 -0.424 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.014 120.176 120.200 -0.064 0.000 2.235 132 E HA 0.618 4.968 4.350 0.000 0.000 0.265 132 E C -0.142 176.450 176.600 -0.012 0.000 0.940 132 E CA -0.200 56.194 56.400 -0.009 0.000 0.819 132 E CB 1.315 31.049 29.700 0.057 0.000 1.206 132 E HN 0.294 nan 8.360 nan 0.000 0.409 133 T N -0.068 114.483 114.554 -0.006 0.000 2.893 133 T HA 0.529 4.879 4.350 0.000 0.000 0.324 133 T C -0.484 174.220 174.700 0.007 0.000 1.082 133 T CA -0.901 61.194 62.100 -0.008 0.000 0.983 133 T CB 0.693 69.550 68.868 -0.018 0.000 1.005 133 T HN 0.317 nan 8.240 nan 0.000 0.475 134 K N 2.481 122.889 120.400 0.014 0.000 2.501 134 K HA 0.448 4.768 4.320 0.000 0.000 0.252 134 K C -0.639 175.968 176.600 0.011 0.000 0.934 134 K CA -0.849 55.452 56.287 0.022 0.000 0.797 134 K CB 2.069 34.599 32.500 0.050 0.000 1.270 134 K HN 0.501 nan 8.250 nan 0.000 0.431 135 R N 3.182 123.686 120.500 0.006 0.000 2.491 135 R HA 0.184 4.524 4.340 0.000 0.000 0.283 135 R C -2.245 174.051 176.300 -0.005 0.000 1.072 135 R CA -1.517 54.581 56.100 -0.002 0.000 1.048 135 R CB 0.232 30.528 30.300 -0.006 0.000 0.983 135 R HN 0.388 nan 8.270 nan 0.000 0.450 136 P HA -0.072 nan 4.420 nan 0.000 0.266 136 P C -0.912 176.364 177.300 -0.041 0.000 1.195 136 P CA 0.462 63.555 63.100 -0.011 0.000 0.768 136 P CB 0.578 32.268 31.700 -0.017 0.000 0.838 137 E N 1.853 122.035 120.200 -0.030 0.000 2.183 137 E HA 0.536 4.886 4.350 0.000 0.000 0.271 137 E C -0.998 175.509 176.600 -0.155 0.000 0.919 137 E CA -0.715 55.604 56.400 -0.135 0.000 0.781 137 E CB 1.323 30.994 29.700 -0.048 0.000 1.140 137 E HN 0.198 nan 8.360 nan 0.000 0.402 138 L N 2.950 123.961 121.223 -0.352 0.000 2.409 138 L HA 0.413 4.753 4.340 0.000 0.000 0.272 138 L C -1.465 175.167 176.870 -0.396 0.000 0.980 138 L CA -0.455 54.253 54.840 -0.220 0.000 0.826 138 L CB 0.999 42.965 42.059 -0.155 0.000 1.268 138 L HN 0.491 nan 8.230 nan 0.000 0.407 139 Y N 1.875 122.178 120.300 0.006 0.000 2.462 139 Y HA 0.735 5.285 4.550 0.000 0.000 0.346 139 Y C -0.099 175.791 175.900 -0.017 0.000 0.976 139 Y CA -0.902 57.192 58.100 -0.009 0.000 1.044 139 Y CB 2.019 40.490 38.460 0.019 0.000 1.230 139 Y HN 0.514 nan 8.280 nan 0.000 0.455 140 R N 2.237 122.796 120.500 0.098 0.000 2.561 140 R HA 0.831 5.171 4.340 0.000 0.000 0.297 140 R C -2.104 174.199 176.300 0.004 0.000 0.969 140 R CA -0.709 55.402 56.100 0.019 0.000 0.879 140 R CB 1.152 31.437 30.300 -0.024 0.000 1.178 140 R HN 0.557 nan 8.270 nan 0.000 0.445 141 I N 2.603 123.155 120.570 -0.029 0.000 2.404 141 I HA 0.321 4.491 4.170 0.000 0.000 0.293 141 I C 0.451 176.516 176.117 -0.085 0.000 0.992 141 I CA -0.329 60.944 61.300 -0.045 0.000 1.149 141 I CB 2.174 40.167 38.000 -0.012 0.000 1.315 141 I HN 0.856 nan 8.210 nan 0.000 0.446 142 T N 1.527 115.995 114.554 -0.143 0.000 2.936 142 T HA 0.327 4.677 4.350 0.000 0.000 0.282 142 T C 1.240 175.792 174.700 -0.247 0.000 1.003 142 T CA -0.411 61.562 62.100 -0.211 0.000 1.005 142 T CB 0.601 69.243 68.868 -0.376 0.000 1.097 142 T HN 0.615 nan 8.240 nan 0.000 0.532 143 Y N 0.666 120.921 120.300 -0.075 0.000 2.271 143 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 143 Y C 1.608 177.378 175.900 -0.217 0.000 1.189 143 Y CA 1.650 59.715 58.100 -0.058 0.000 1.229 143 Y CB -0.973 37.488 38.460 0.002 0.000 0.973 143 Y HN 0.688 nan 8.280 nan 0.000 0.537 144 D N -0.953 118.973 120.400 -0.790 0.000 2.349 144 D HA 0.179 4.819 4.640 0.000 0.000 0.214 144 D C 1.710 177.764 176.300 -0.410 0.000 1.063 144 D CA 0.556 54.016 54.000 -0.900 0.000 0.847 144 D CB 0.145 40.196 40.800 -1.248 0.000 0.933 144 D HN 0.546 nan 8.370 nan 0.000 0.513 145 G N 0.018 108.648 108.800 -0.284 0.000 2.144 145 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 145 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 145 G C 0.021 174.829 174.900 -0.152 0.000 0.988 145 G CA 0.061 45.069 45.100 -0.153 0.000 0.659 145 G HN 0.344 nan 8.290 nan 0.000 0.522 146 S N 0.144 115.713 115.700 -0.219 0.000 2.528 146 S HA 0.618 5.088 4.470 0.000 0.000 0.277 146 S C 0.190 174.719 174.600 -0.118 0.000 1.297 146 S CA -0.015 58.081 58.200 -0.174 0.000 1.052 146 S CB 1.853 64.914 63.200 -0.231 0.000 0.917 146 S HN 0.826 nan 8.310 nan 0.000 0.492 147 I N 2.282 122.811 120.570 -0.069 0.000 2.509 147 I HA 0.754 4.924 4.170 0.000 0.000 0.293 147 I C -0.706 175.409 176.117 -0.003 0.000 1.020 147 I CA -0.744 60.544 61.300 -0.019 0.000 1.088 147 I CB 1.283 39.286 38.000 0.005 0.000 1.267 147 I HN 0.668 nan 8.210 nan 0.000 0.430 148 A N 5.162 127.989 122.820 0.012 0.000 2.371 148 A HA 0.498 4.818 4.320 0.000 0.000 0.311 148 A C -1.445 176.131 177.584 -0.013 0.000 1.068 148 A CA -0.574 51.453 52.037 -0.016 0.000 0.744 148 A CB 1.364 20.329 19.000 -0.058 0.000 1.239 148 A HN 0.696 nan 8.150 nan 0.000 0.435 149 D N 1.982 122.343 120.400 -0.065 0.000 2.396 149 D HA 0.289 4.929 4.640 0.000 0.000 0.225 149 D C -0.626 175.524 176.300 -0.250 0.000 1.121 149 D CA 0.053 53.934 54.000 -0.198 0.000 0.853 149 D CB 0.723 41.435 40.800 -0.146 0.000 1.043 149 D HN 0.381 nan 8.370 nan 0.000 0.500 150 E N 4.435 124.451 120.200 -0.305 0.000 2.156 150 E HA 0.215 4.565 4.350 0.000 0.000 0.279 150 E C -1.596 174.770 176.600 -0.391 0.000 0.965 150 E CA -1.755 54.443 56.400 -0.337 0.000 0.789 150 E CB 1.962 31.468 29.700 -0.322 0.000 1.098 150 E HN 0.377 nan 8.360 nan 0.000 0.397 151 P HA 0.027 nan 4.420 nan 0.000 0.230 151 P C 0.462 177.454 177.300 -0.513 0.000 1.168 151 P CA 1.002 63.795 63.100 -0.512 0.000 0.793 151 P CB 0.583 31.907 31.700 -0.628 0.000 0.851 152 H N -1.355 117.480 119.070 -0.392 0.000 2.326 152 H HA 0.277 4.833 4.556 0.000 0.000 0.272 152 H C 0.403 175.439 175.328 -0.486 0.000 0.949 152 H CA -0.072 55.685 56.048 -0.484 0.000 1.175 152 H CB 0.350 29.726 29.762 -0.643 0.000 1.462 152 H HN 0.086 nan 8.280 nan 0.000 0.514 153 F N -1.038 118.746 119.950 -0.277 0.000 2.686 153 F HA 0.671 5.198 4.527 -0.000 0.000 0.311 153 F C -1.802 173.912 175.800 -0.144 0.000 1.128 153 F CA -1.497 56.362 58.000 -0.236 0.000 0.946 153 F CB 1.193 40.017 39.000 -0.293 0.000 1.336 153 F HN -0.310 nan 8.300 nan 0.000 0.457 154 V N 1.888 121.885 119.914 0.138 0.000 2.709 154 V HA 0.741 4.861 4.120 0.000 0.000 0.308 154 V C -1.130 175.051 176.094 0.144 0.000 1.062 154 V CA -0.813 61.536 62.300 0.081 0.000 0.901 154 V CB 1.882 33.720 31.823 0.025 0.000 1.003 154 V HN 0.811 nan 8.190 nan 0.000 0.425 155 V N 5.649 125.636 119.914 0.121 0.000 2.531 155 V HA 0.643 4.763 4.120 0.000 0.000 0.301 155 V C -0.387 175.733 176.094 0.043 0.000 1.034 155 V CA -0.325 62.027 62.300 0.087 0.000 0.865 155 V CB 1.848 33.732 31.823 0.102 0.000 0.995 155 V HN 0.896 nan 8.190 nan 0.000 0.424 156 M N 2.823 122.434 119.600 0.019 0.000 2.501 156 M HA 0.790 5.270 4.480 0.000 0.000 0.293 156 M C 0.204 176.503 176.300 -0.001 0.000 1.192 156 M CA -0.319 54.980 55.300 -0.002 0.000 0.886 156 M CB 2.461 35.033 32.600 -0.046 0.000 1.710 156 M HN 0.935 nan 8.290 nan 0.000 0.457 157 G N 0.904 109.711 108.800 0.011 0.000 2.731 157 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 157 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 157 G C 0.143 175.059 174.900 0.025 0.000 1.395 157 G CA -0.113 45.000 45.100 0.021 0.000 0.870 157 G HN 1.676 nan 8.290 nan 0.000 0.591 158 G N -0.009 108.809 108.800 0.030 0.000 2.550 158 G HA2 0.270 4.230 3.960 0.000 0.000 0.277 158 G HA3 0.270 4.230 3.960 0.000 0.000 0.277 158 G C 0.697 175.611 174.900 0.024 0.000 1.190 158 G CA 1.316 46.431 45.100 0.026 0.000 0.971 158 G HN 2.866 nan 8.290 nan 0.000 0.559 159 T N -1.808 112.758 114.554 0.020 0.000 2.910 159 T HA 0.563 4.913 4.350 0.000 0.000 0.323 159 T C 1.524 176.236 174.700 0.019 0.000 1.091 159 T CA 0.819 62.930 62.100 0.019 0.000 0.960 159 T CB 0.912 69.789 68.868 0.015 0.000 1.024 159 T HN 1.575 nan 8.240 nan 0.000 0.509 160 T N 0.906 115.476 114.554 0.026 0.000 2.857 160 T HA -0.091 4.259 4.350 0.000 0.000 0.266 160 T C 1.524 176.242 174.700 0.030 0.000 1.048 160 T CA 0.756 62.874 62.100 0.030 0.000 1.139 160 T CB -0.385 68.507 68.868 0.040 0.000 0.874 160 T HN 0.518 nan 8.240 nan 0.000 0.455 161 E N 2.403 122.621 120.200 0.029 0.000 2.086 161 E HA -0.083 4.267 4.350 0.000 0.000 0.200 161 E C -0.256 176.355 176.600 0.018 0.000 1.012 161 E CA 2.046 58.462 56.400 0.028 0.000 0.812 161 E CB -1.000 28.716 29.700 0.026 0.000 0.743 161 E HN 0.532 nan 8.360 nan 0.000 0.453 162 P HA -0.092 nan 4.420 nan 0.000 0.221 162 P C 1.152 178.443 177.300 -0.016 0.000 1.150 162 P CA 1.194 64.293 63.100 -0.002 0.000 0.800 162 P CB 0.075 31.774 31.700 -0.001 0.000 0.787 163 I N -0.184 120.376 120.570 -0.016 0.000 2.406 163 I HA -0.104 4.066 4.170 0.000 0.000 0.249 163 I C 2.598 178.672 176.117 -0.072 0.000 1.122 163 I CA 1.085 62.361 61.300 -0.039 0.000 1.431 163 I CB -0.784 37.202 38.000 -0.022 0.000 1.087 163 I HN -0.114 nan 8.210 nan 0.000 0.424 164 A N 1.249 124.057 122.820 -0.020 0.000 1.898 164 A HA -0.190 4.130 4.320 0.000 0.000 0.216 164 A C 2.014 179.588 177.584 -0.015 0.000 1.181 164 A CA 1.943 53.992 52.037 0.019 0.000 0.620 164 A CB -0.940 18.134 19.000 0.122 0.000 0.819 164 A HN 0.461 nan 8.150 nan 0.000 0.442 165 N N 0.064 118.762 118.700 -0.002 0.000 2.188 165 N HA -0.012 4.728 4.740 0.000 0.000 0.184 165 N C 1.854 177.340 175.510 -0.039 0.000 1.018 165 N CA 0.907 53.958 53.050 0.002 0.000 0.858 165 N CB -0.213 38.280 38.487 0.010 0.000 0.989 165 N HN 0.482 nan 8.380 nan 0.000 0.426 166 A N 0.776 123.555 122.820 -0.068 0.000 1.969 166 A HA -0.039 4.281 4.320 0.000 0.000 0.218 166 A C 2.055 179.557 177.584 -0.136 0.000 1.169 166 A CA 0.920 52.908 52.037 -0.081 0.000 0.635 166 A CB -0.406 18.550 19.000 -0.073 0.000 0.810 166 A HN 0.191 nan 8.150 nan 0.000 0.445 167 L N -1.270 119.797 121.223 -0.261 0.000 2.162 167 L HA -0.057 4.283 4.340 0.000 0.000 0.205 167 L C 2.425 179.093 176.870 -0.336 0.000 1.086 167 L CA 1.014 55.577 54.840 -0.462 0.000 0.778 167 L CB -0.296 41.124 42.059 -1.065 0.000 0.928 167 L HN 0.295 nan 8.230 nan 0.000 0.446 168 K N -0.154 120.141 120.400 -0.176 0.000 2.218 168 K HA -0.204 4.116 4.320 0.000 0.000 0.205 168 K C 1.893 178.541 176.600 0.079 0.000 1.046 168 K CA 1.320 57.673 56.287 0.110 0.000 0.933 168 K CB 0.072 32.664 32.500 0.153 0.000 0.728 168 K HN 0.366 nan 8.250 nan 0.000 0.454 169 E N -0.445 119.761 120.200 0.010 0.000 2.099 169 E HA -0.055 4.295 4.350 0.000 0.000 0.191 169 E C 1.839 178.434 176.600 -0.008 0.000 0.962 169 E CA 1.145 57.548 56.400 0.004 0.000 0.826 169 E CB 0.287 29.981 29.700 -0.011 0.000 0.788 169 E HN 0.261 nan 8.360 nan 0.000 0.461 170 S N -0.207 115.475 115.700 -0.031 0.000 2.593 170 S HA -0.028 4.442 4.470 0.000 0.000 0.217 170 S C 0.510 175.091 174.600 -0.033 0.000 0.966 170 S CA -0.373 57.803 58.200 -0.039 0.000 0.914 170 S CB -0.319 62.848 63.200 -0.054 0.000 0.776 170 S HN 0.169 nan 8.310 nan 0.000 0.523 171 Y N 2.966 123.199 120.300 -0.110 0.000 2.436 171 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 171 Y C 0.055 175.917 175.900 -0.062 0.000 1.049 171 Y CA -0.933 57.117 58.100 -0.083 0.000 1.294 171 Y CB 0.195 38.629 38.460 -0.043 0.000 1.179 171 Y HN 0.303 nan 8.280 nan 0.000 0.520 172 A N 6.608 128.902 122.820 -0.878 0.000 2.319 172 A HA 0.425 4.745 4.320 0.000 0.000 0.310 172 A C -0.569 176.463 177.584 -0.920 0.000 1.152 172 A CA -0.875 50.758 52.037 -0.674 0.000 0.783 172 A CB 0.497 19.297 19.000 -0.333 0.000 1.184 172 A HN 0.829 nan 8.150 nan 0.000 0.474 173 E N 1.216 121.060 120.200 -0.594 0.000 2.390 173 E HA 0.110 4.460 4.350 0.000 0.000 0.261 173 E C -0.142 176.376 176.600 -0.136 0.000 1.076 173 E CA -0.078 56.165 56.400 -0.261 0.000 0.905 173 E CB 0.256 29.928 29.700 -0.046 0.000 0.984 173 E HN 0.711 nan 8.360 nan 0.000 0.427 174 N N -0.385 118.297 118.700 -0.031 0.000 2.708 174 N HA -0.230 4.510 4.740 0.000 0.000 0.251 174 N C -0.838 174.671 175.510 -0.002 0.000 1.123 174 N CA 0.781 53.825 53.050 -0.010 0.000 0.739 174 N CB -0.991 37.486 38.487 -0.017 0.000 1.113 174 N HN 0.578 nan 8.380 nan 0.000 0.561 175 A N -0.023 122.791 122.820 -0.010 0.000 2.466 175 A HA 0.465 4.785 4.320 0.000 0.000 0.238 175 A C 1.069 178.724 177.584 0.119 0.000 1.074 175 A CA 0.355 52.393 52.037 0.002 0.000 0.774 175 A CB 0.232 19.195 19.000 -0.062 0.000 1.015 175 A HN 0.604 nan 8.150 nan 0.000 0.498 176 S N 1.003 116.748 115.700 0.074 0.000 2.617 176 S HA 0.211 4.681 4.470 0.000 0.000 0.259 176 S C 1.123 175.769 174.600 0.077 0.000 1.301 176 S CA 0.174 58.443 58.200 0.115 0.000 0.984 176 S CB 0.274 63.500 63.200 0.043 0.000 0.954 176 S HN 1.184 nan 8.310 nan 0.000 0.572 177 L N 1.262 122.509 121.223 0.039 0.000 1.994 177 L HA -0.005 4.335 4.340 0.000 0.000 0.208 177 L C 2.587 179.340 176.870 -0.196 0.000 1.071 177 L CA 2.548 57.242 54.840 -0.242 0.000 0.745 177 L CB -1.868 40.125 42.059 -0.109 0.000 0.892 177 L HN 0.968 nan 8.230 nan 0.000 0.431 178 T N -0.610 113.890 114.554 -0.090 0.000 2.720 178 T HA -0.185 4.165 4.350 0.000 0.000 0.268 178 T C 1.626 176.282 174.700 -0.073 0.000 1.037 178 T CA 1.644 63.701 62.100 -0.072 0.000 1.144 178 T CB -0.428 68.416 68.868 -0.040 0.000 0.864 178 T HN 0.459 nan 8.240 nan 0.000 0.444 179 D N 1.124 121.486 120.400 -0.063 0.000 2.097 179 D HA 0.002 4.642 4.640 0.000 0.000 0.197 179 D C 2.501 178.756 176.300 -0.076 0.000 0.984 179 D CA 1.198 55.162 54.000 -0.060 0.000 0.826 179 D CB -0.141 40.630 40.800 -0.049 0.000 0.973 179 D HN 0.398 nan 8.370 nan 0.000 0.460 180 A N 1.195 123.956 122.820 -0.098 0.000 1.933 180 A HA -0.161 4.159 4.320 0.000 0.000 0.218 180 A C 2.152 179.671 177.584 -0.108 0.000 1.175 180 A CA 0.889 52.866 52.037 -0.100 0.000 0.628 180 A CB -0.612 18.295 19.000 -0.155 0.000 0.814 180 A HN 0.199 nan 8.150 nan 0.000 0.444 181 L N -0.098 121.040 121.223 -0.141 0.000 2.017 181 L HA -0.128 4.212 4.340 0.000 0.000 0.208 181 L C 2.455 179.283 176.870 -0.069 0.000 1.073 181 L CA 2.014 56.788 54.840 -0.109 0.000 0.745 181 L CB -0.628 41.362 42.059 -0.113 0.000 0.894 181 L HN 0.353 nan 8.230 nan 0.000 0.432 182 R N -0.620 119.842 120.500 -0.063 0.000 2.096 182 R HA -0.101 4.239 4.340 0.000 0.000 0.235 182 R C 2.300 178.573 176.300 -0.046 0.000 1.127 182 R CA 1.804 57.876 56.100 -0.048 0.000 0.968 182 R CB -0.484 29.789 30.300 -0.045 0.000 0.861 182 R HN 0.410 nan 8.270 nan 0.000 0.440 183 I N 0.402 120.942 120.570 -0.049 0.000 2.361 183 I HA -0.244 3.926 4.170 0.000 0.000 0.251 183 I C 2.482 178.571 176.117 -0.047 0.000 1.133 183 I CA 1.132 62.405 61.300 -0.046 0.000 1.413 183 I CB -0.259 37.716 38.000 -0.041 0.000 1.073 183 I HN 0.206 nan 8.210 nan 0.000 0.424 184 A N 0.192 122.988 122.820 -0.041 0.000 1.898 184 A HA -0.070 4.250 4.320 0.000 0.000 0.214 184 A C 2.367 179.931 177.584 -0.035 0.000 1.183 184 A CA 1.056 53.070 52.037 -0.039 0.000 0.622 184 A CB -0.732 18.251 19.000 -0.029 0.000 0.824 184 A HN 0.194 nan 8.150 nan 0.000 0.444 185 V N 0.126 120.021 119.914 -0.032 0.000 2.427 185 V HA -0.219 3.901 4.120 0.000 0.000 0.248 185 V C 3.008 179.087 176.094 -0.026 0.000 1.051 185 V CA 1.805 64.091 62.300 -0.024 0.000 1.048 185 V CB -1.256 30.553 31.823 -0.024 0.000 0.666 185 V HN 0.595 nan 8.190 nan 0.000 0.456 186 A N 0.364 123.165 122.820 -0.033 0.000 1.845 186 A HA -0.132 4.188 4.320 0.000 0.000 0.215 186 A C 2.496 180.058 177.584 -0.037 0.000 1.195 186 A CA 2.191 54.208 52.037 -0.033 0.000 0.616 186 A CB -1.084 17.894 19.000 -0.037 0.000 0.832 186 A HN 0.570 nan 8.150 nan 0.000 0.443 187 A N -0.466 122.323 122.820 -0.051 0.000 1.927 187 A HA -0.168 4.152 4.320 0.000 0.000 0.220 187 A C 2.237 179.795 177.584 -0.044 0.000 1.185 187 A CA 1.824 53.823 52.037 -0.064 0.000 0.639 187 A CB -0.697 18.244 19.000 -0.099 0.000 0.820 187 A HN 0.499 nan 8.150 nan 0.000 0.451 188 L N -1.578 119.625 121.223 -0.032 0.000 1.988 188 L HA -0.159 4.181 4.340 0.000 0.000 0.207 188 L C 2.812 179.674 176.870 -0.013 0.000 1.071 188 L CA 1.471 56.301 54.840 -0.017 0.000 0.744 188 L CB -0.470 41.584 42.059 -0.008 0.000 0.893 188 L HN 0.337 nan 8.230 nan 0.000 0.433 189 R N -0.263 120.228 120.500 -0.014 0.000 2.204 189 R HA -0.252 4.089 4.340 0.000 0.000 0.253 189 R C 2.242 178.535 176.300 -0.011 0.000 1.172 189 R CA 1.338 57.431 56.100 -0.011 0.000 0.994 189 R CB -0.478 29.814 30.300 -0.013 0.000 0.874 189 R HN 0.436 nan 8.270 nan 0.000 0.462 190 A N 0.503 123.314 122.820 -0.016 0.000 1.902 190 A HA -0.035 4.285 4.320 0.000 0.000 0.217 190 A C 1.355 178.934 177.584 -0.009 0.000 1.181 190 A CA 1.623 53.651 52.037 -0.014 0.000 0.623 190 A CB -0.521 18.466 19.000 -0.021 0.000 0.818 190 A HN 0.437 nan 8.150 nan 0.000 0.443 203 L N 1.841 123.064 121.223 -0.000 0.000 3.533 203 L HA -0.085 4.255 4.340 0.000 0.000 0.477 203 L C 0.889 177.758 176.870 -0.001 0.000 1.306 203 L CA -0.006 54.834 54.840 0.000 0.000 0.850 203 L CB -2.052 40.007 42.059 -0.001 0.000 1.654 203 L HN 0.827 nan 8.230 nan 0.000 0.863 204 G N -0.536 108.264 108.800 0.000 0.000 2.535 204 G HA2 0.412 4.372 3.960 0.000 0.000 0.282 204 G HA3 0.412 4.372 3.960 0.000 0.000 0.282 204 G C 0.973 175.874 174.900 0.002 0.000 1.350 204 G CA 0.033 45.132 45.100 -0.001 0.000 1.039 204 G HN -0.026 nan 8.290 nan 0.000 0.509 205 V N 0.773 120.688 119.914 0.002 0.000 2.392 205 V HA -0.200 3.920 4.120 0.000 0.000 0.249 205 V C 3.247 179.346 176.094 0.008 0.000 1.059 205 V CA 2.582 64.884 62.300 0.005 0.000 1.051 205 V CB -0.809 31.016 31.823 0.003 0.000 0.658 205 V HN 0.794 nan 8.190 nan 0.000 0.455 206 A N 0.238 123.062 122.820 0.006 0.000 1.933 206 A HA -0.165 4.155 4.320 0.000 0.000 0.218 206 A C 2.252 179.842 177.584 0.010 0.000 1.175 206 A CA 2.099 54.140 52.037 0.007 0.000 0.628 206 A CB -0.451 18.552 19.000 0.004 0.000 0.814 206 A HN 0.718 nan 8.150 nan 0.000 0.444 207 S N -1.712 113.994 115.700 0.010 0.000 2.572 207 S HA 0.568 5.038 4.470 0.000 0.000 0.228 207 S C 0.050 174.661 174.600 0.019 0.000 0.963 207 S CA -0.479 57.728 58.200 0.013 0.000 0.939 207 S CB -0.285 62.920 63.200 0.010 0.000 0.804 207 S HN 0.280 nan 8.310 nan 0.000 0.480 208 L N 1.398 122.633 121.223 0.020 0.000 2.362 208 L HA 0.582 4.922 4.340 0.000 0.000 0.271 208 L C -0.445 176.447 176.870 0.037 0.000 1.002 208 L CA -0.439 54.416 54.840 0.026 0.000 0.818 208 L CB 2.308 44.378 42.059 0.017 0.000 1.298 208 L HN 0.250 nan 8.230 nan 0.000 0.420 209 E N 2.564 122.794 120.200 0.050 0.000 2.145 209 E HA 0.535 4.885 4.350 0.000 0.000 0.262 209 E C -1.778 174.865 176.600 0.073 0.000 0.883 209 E CA -0.495 55.945 56.400 0.067 0.000 0.748 209 E CB 1.897 31.649 29.700 0.087 0.000 1.140 209 E HN 0.286 nan 8.360 nan 0.000 0.417 210 V N 2.625 122.575 119.914 0.059 0.000 2.735 210 V HA 0.897 5.017 4.120 0.000 0.000 0.310 210 V C -0.526 175.585 176.094 0.029 0.000 1.061 210 V CA -0.490 61.842 62.300 0.053 0.000 0.913 210 V CB 1.588 33.420 31.823 0.015 0.000 1.005 210 V HN 0.815 nan 8.190 nan 0.000 0.428 211 A N 3.357 126.205 122.820 0.047 0.000 2.612 211 A HA 0.928 5.248 4.320 0.000 0.000 0.293 211 A C -1.143 176.456 177.584 0.024 0.000 1.075 211 A CA -0.367 51.616 52.037 -0.090 0.000 0.680 211 A CB 2.039 20.831 19.000 -0.346 0.000 1.279 211 A HN 1.641 nan 8.150 nan 0.000 0.411 212 V N -1.244 118.606 119.914 -0.107 0.000 3.001 212 V HA 0.805 4.925 4.120 0.000 0.000 0.314 212 V C -0.648 175.476 176.094 0.049 0.000 1.099 212 V CA -0.869 61.453 62.300 0.037 0.000 0.989 212 V CB 1.785 33.668 31.823 0.101 0.000 1.040 212 V HN 0.797 nan 8.190 nan 0.000 0.434 213 L N 2.591 123.913 121.223 0.165 0.000 2.321 213 L HA 0.442 4.782 4.340 0.000 0.000 0.272 213 L C -0.464 176.479 176.870 0.122 0.000 1.050 213 L CA -0.201 54.761 54.840 0.203 0.000 0.893 213 L CB 0.836 43.046 42.059 0.251 0.000 1.272 213 L HN 0.816 nan 8.230 nan 0.000 0.435 214 D N 2.602 123.065 120.400 0.105 0.000 2.352 214 D HA 0.172 4.812 4.640 0.000 0.000 0.245 214 D C 1.009 177.346 176.300 0.061 0.000 1.224 214 D CA -0.093 53.954 54.000 0.077 0.000 0.879 214 D CB 1.824 42.675 40.800 0.085 0.000 1.057 214 D HN 0.523 nan 8.370 nan 0.000 0.491 215 A N 4.163 126.995 122.820 0.019 0.000 2.225 215 A HA -0.175 4.145 4.320 0.000 0.000 0.215 215 A C 1.791 179.445 177.584 0.117 0.000 1.164 215 A CA 0.803 52.865 52.037 0.041 0.000 0.710 215 A CB -0.394 18.597 19.000 -0.015 0.000 0.780 215 A HN 0.598 nan 8.150 nan 0.000 0.473 216 N N -0.617 118.157 118.700 0.123 0.000 2.299 216 N HA 0.012 4.752 4.740 0.000 0.000 0.187 216 N C 0.385 176.025 175.510 0.218 0.000 1.099 216 N CA -0.047 53.134 53.050 0.218 0.000 0.867 216 N CB 0.088 38.659 38.487 0.140 0.000 0.974 216 N HN 0.113 nan 8.380 nan 0.000 0.477 217 R N 0.801 121.369 120.500 0.115 0.000 2.438 217 R HA 0.138 4.478 4.340 0.000 0.000 0.287 217 R C -1.649 174.598 176.300 -0.089 0.000 1.077 217 R CA -1.488 54.615 56.100 0.005 0.000 1.034 217 R CB 0.568 30.886 30.300 0.030 0.000 0.993 217 R HN 0.166 nan 8.270 nan 0.000 0.459 218 P HA -0.071 nan 4.420 nan 0.000 0.215 218 P C 0.899 178.128 177.300 -0.118 0.000 1.157 218 P CA 1.350 64.171 63.100 -0.466 0.000 0.863 218 P CB 0.374 31.795 31.700 -0.466 0.000 0.787 219 R N -1.721 118.741 120.500 -0.064 0.000 2.502 219 R HA 0.229 4.569 4.340 0.000 0.000 0.174 219 R C 0.332 176.632 176.300 0.001 0.000 1.201 219 R CA -0.045 56.052 56.100 -0.005 0.000 1.151 219 R CB 0.481 30.772 30.300 -0.014 0.000 1.202 219 R HN -0.107 nan 8.270 nan 0.000 0.509 220 R N 0.913 121.414 120.500 0.001 0.000 2.220 220 R HA 0.269 4.609 4.340 0.000 0.000 0.340 220 R C 0.312 176.661 176.300 0.081 0.000 1.076 220 R CA 0.142 56.263 56.100 0.034 0.000 0.920 220 R CB 1.556 31.876 30.300 0.034 0.000 1.062 220 R HN 0.353 nan 8.270 nan 0.000 0.469 221 A N 4.362 127.249 122.820 0.113 0.000 2.016 221 A HA -0.063 4.257 4.320 0.000 0.000 0.217 221 A C 0.548 178.249 177.584 0.194 0.000 1.162 221 A CA 0.294 52.412 52.037 0.136 0.000 0.662 221 A CB -0.026 19.049 19.000 0.125 0.000 0.812 221 A HN 0.636 nan 8.150 nan 0.000 0.450 222 F N 1.358 121.369 119.950 0.102 0.000 2.543 222 F HA 0.383 4.910 4.527 -0.000 0.000 0.375 222 F C 0.728 176.590 175.800 0.103 0.000 1.075 222 F CA 0.253 58.331 58.000 0.131 0.000 1.225 222 F CB 0.279 39.352 39.000 0.123 0.000 1.099 222 F HN 0.057 nan 8.300 nan 0.000 0.561 223 R N 6.152 126.428 120.500 -0.374 0.000 2.533 223 R HA 0.363 4.703 4.340 0.000 0.000 0.288 223 R C -0.923 175.149 176.300 -0.379 0.000 1.039 223 R CA -0.945 55.024 56.100 -0.219 0.000 0.909 223 R CB 1.640 31.894 30.300 -0.077 0.000 1.195 223 R HN 0.724 nan 8.270 nan 0.000 0.438 224 R N 3.595 123.979 120.500 -0.195 0.000 2.349 224 R HA 0.401 4.741 4.340 0.000 0.000 0.299 224 R C -0.202 176.063 176.300 -0.057 0.000 1.027 224 R CA -0.305 55.721 56.100 -0.123 0.000 0.958 224 R CB 1.011 31.326 30.300 0.024 0.000 1.047 224 R HN 0.447 nan 8.270 nan 0.000 0.468 225 I N 3.285 123.827 120.570 -0.048 0.000 2.371 225 I HA 0.177 4.347 4.170 0.000 0.000 0.282 225 I C 0.328 176.441 176.117 -0.006 0.000 1.031 225 I CA -0.295 60.989 61.300 -0.025 0.000 1.180 225 I CB 1.340 39.319 38.000 -0.035 0.000 1.336 225 I HN 0.672 nan 8.210 nan 0.000 0.467 226 T N 1.337 115.893 114.554 0.004 0.000 2.910 226 T HA 0.818 5.168 4.350 0.000 0.000 0.287 226 T C 0.770 175.475 174.700 0.008 0.000 1.050 226 T CA -0.083 62.024 62.100 0.012 0.000 1.011 226 T CB 1.715 70.597 68.868 0.023 0.000 1.195 226 T HN 0.784 nan 8.240 nan 0.000 0.540 227 G N 1.623 110.429 108.800 0.010 0.000 2.652 227 G HA2 -0.380 3.580 3.960 0.000 0.000 0.318 227 G HA3 -0.380 3.580 3.960 0.000 0.000 0.318 227 G C 1.334 176.236 174.900 0.004 0.000 1.295 227 G CA 2.179 47.283 45.100 0.007 0.000 0.999 227 G HN 1.977 nan 8.290 nan 0.000 0.548 228 S N 0.178 115.880 115.700 0.003 0.000 2.399 228 S HA 0.129 4.599 4.470 0.000 0.000 0.231 228 S C 2.630 177.230 174.600 -0.001 0.000 1.022 228 S CA 2.232 60.433 58.200 0.001 0.000 0.983 228 S CB -0.599 62.603 63.200 0.002 0.000 0.803 228 S HN 1.946 nan 8.310 nan 0.000 0.480 229 A N 1.384 124.204 122.820 -0.000 0.000 1.969 229 A HA 0.196 4.516 4.320 0.000 0.000 0.218 229 A C 2.142 179.721 177.584 -0.008 0.000 1.169 229 A CA 1.250 53.286 52.037 -0.003 0.000 0.635 229 A CB -0.616 18.383 19.000 -0.001 0.000 0.810 229 A HN 0.497 nan 8.150 nan 0.000 0.445 230 L N -0.918 120.301 121.223 -0.007 0.000 2.240 230 L HA -0.008 4.332 4.340 0.000 0.000 0.211 230 L C 2.247 179.110 176.870 -0.012 0.000 1.106 230 L CA 2.073 56.906 54.840 -0.012 0.000 0.793 230 L CB -0.497 41.557 42.059 -0.007 0.000 0.927 230 L HN 0.408 nan 8.230 nan 0.000 0.446 231 Q N -0.023 119.772 119.800 -0.008 0.000 2.079 231 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 231 Q C 2.235 178.229 176.000 -0.010 0.000 0.974 231 Q CA 1.997 57.795 55.803 -0.008 0.000 0.840 231 Q CB -0.394 28.341 28.738 -0.005 0.000 0.898 231 Q HN 0.583 nan 8.270 nan 0.000 0.430 232 A N -0.079 122.735 122.820 -0.010 0.000 1.908 232 A HA -0.150 4.170 4.320 0.000 0.000 0.218 232 A C 1.853 179.428 177.584 -0.015 0.000 1.181 232 A CA 1.538 53.569 52.037 -0.010 0.000 0.627 232 A CB -0.697 18.298 19.000 -0.008 0.000 0.818 232 A HN 0.434 nan 8.150 nan 0.000 0.445 233 L N -0.838 120.373 121.223 -0.020 0.000 2.599 233 L HA 0.195 4.535 4.340 0.000 0.000 0.230 233 L C 0.617 177.468 176.870 -0.031 0.000 1.141 233 L CA -0.134 54.688 54.840 -0.029 0.000 0.877 233 L CB -0.311 41.724 42.059 -0.040 0.000 1.009 233 L HN 0.271 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502