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 1q4a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 K N 2.687 123.066 120.400 -0.035 0.000 2.002 3 K HA 0.034 4.352 4.320 -0.002 0.000 0.209 3 K C 1.834 178.422 176.600 -0.020 0.000 1.048 3 K CA 1.671 57.938 56.287 -0.032 0.000 0.930 3 K CB -0.881 31.598 32.500 -0.036 0.000 0.714 3 K HN 0.581 nan 8.250 nan 0.000 0.438 4 G N 1.341 110.145 108.800 0.007 0.000 2.448 4 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 4 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 4 G C 1.383 176.395 174.900 0.187 0.000 1.135 4 G CA 0.560 45.714 45.100 0.090 0.000 0.784 4 G HN 0.553 nan 8.290 nan 0.000 0.543 5 E N 0.446 120.708 120.200 0.104 0.000 2.114 5 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 5 E C 2.171 178.864 176.600 0.154 0.000 1.008 5 E CA 1.422 57.895 56.400 0.123 0.000 0.810 5 E CB -0.196 29.517 29.700 0.022 0.000 0.739 5 E HN 0.637 nan 8.360 nan 0.000 0.456 6 E N 0.061 120.296 120.200 0.060 0.000 2.265 6 E HA -0.168 4.180 4.350 -0.002 0.000 0.196 6 E C 1.972 178.553 176.600 -0.032 0.000 0.996 6 E CA 0.576 56.983 56.400 0.012 0.000 0.832 6 E CB -0.030 29.653 29.700 -0.028 0.000 0.756 6 E HN 0.366 nan 8.360 nan 0.000 0.491 7 L N -0.279 120.888 121.223 -0.093 0.000 2.551 7 L HA -0.034 4.305 4.340 -0.002 0.000 0.228 7 L C 0.830 177.429 176.870 -0.450 0.000 1.153 7 L CA 0.358 54.975 54.840 -0.371 0.000 0.851 7 L CB 0.034 41.674 42.059 -0.698 0.000 0.959 7 L HN 0.133 nan 8.230 nan 0.000 0.451 8 F N -1.658 118.317 119.950 0.041 0.000 2.683 8 F HA 0.065 4.591 4.527 -0.002 0.000 0.306 8 F C 2.162 178.011 175.800 0.082 0.000 1.102 8 F CA 0.072 58.128 58.000 0.093 0.000 1.244 8 F CB -0.152 38.871 39.000 0.038 0.000 1.029 8 F HN -0.022 nan 8.300 nan 0.000 0.545 9 T N -2.639 112.008 114.554 0.155 0.000 3.035 9 T HA 0.233 4.582 4.350 -0.002 0.000 0.268 9 T C 1.190 175.951 174.700 0.102 0.000 1.109 9 T CA 0.810 62.973 62.100 0.104 0.000 1.119 9 T CB -0.176 68.725 68.868 0.056 0.000 0.900 9 T HN 0.205 nan 8.240 nan 0.000 0.503 10 G N 0.350 109.220 108.800 0.116 0.000 3.209 10 G HA2 0.570 4.529 3.960 -0.002 0.000 0.236 10 G HA3 0.570 4.529 3.960 -0.002 0.000 0.236 10 G C -1.167 173.832 174.900 0.166 0.000 1.329 10 G CA -0.772 44.401 45.100 0.121 0.000 1.015 10 G HN 0.201 nan 8.290 nan 0.000 0.571 11 V N 0.243 120.238 119.914 0.135 0.000 2.488 11 V HA 0.392 4.510 4.120 -0.002 0.000 0.277 11 V C -0.117 176.048 176.094 0.118 0.000 1.046 11 V CA -0.260 62.116 62.300 0.126 0.000 0.986 11 V CB 1.029 32.898 31.823 0.077 0.000 0.989 11 V HN 0.374 nan 8.190 nan 0.000 0.475 12 V N 7.847 127.854 119.914 0.155 0.000 2.448 12 V HA 0.420 4.539 4.120 -0.002 0.000 0.295 12 V C -2.218 173.917 176.094 0.069 0.000 1.025 12 V CA -1.890 60.517 62.300 0.178 0.000 0.859 12 V CB 2.171 34.234 31.823 0.399 0.000 0.988 12 V HN 0.736 nan 8.190 nan 0.000 0.431 13 P HA 0.389 nan 4.420 nan 0.000 0.271 13 P C -0.885 176.399 177.300 -0.026 0.000 1.218 13 P CA 0.028 63.116 63.100 -0.019 0.000 0.780 13 P CB 1.116 32.812 31.700 -0.006 0.000 0.901 14 I N 2.525 123.042 120.570 -0.089 0.000 2.545 14 I HA 0.405 4.573 4.170 -0.002 0.000 0.292 14 I C -0.107 175.957 176.117 -0.088 0.000 1.040 14 I CA -0.930 60.322 61.300 -0.080 0.000 1.068 14 I CB 1.895 39.809 38.000 -0.144 0.000 1.251 14 I HN 0.076 nan 8.210 nan 0.000 0.424 15 L N 6.153 127.346 121.223 -0.051 0.000 2.386 15 L HA 0.692 5.031 4.340 -0.002 0.000 0.271 15 L C -1.021 175.846 176.870 -0.004 0.000 0.993 15 L CA -0.937 53.874 54.840 -0.048 0.000 0.819 15 L CB 2.283 44.324 42.059 -0.031 0.000 1.294 15 L HN 0.230 nan 8.230 nan 0.000 0.414 16 V N 2.104 122.022 119.914 0.006 0.000 2.588 16 V HA 0.509 4.627 4.120 -0.002 0.000 0.304 16 V C -0.661 175.488 176.094 0.092 0.000 1.042 16 V CA -0.629 61.729 62.300 0.097 0.000 0.877 16 V CB 2.154 34.104 31.823 0.212 0.000 0.996 16 V HN 0.630 nan 8.190 nan 0.000 0.425 17 E N 4.372 124.638 120.200 0.111 0.000 2.241 17 E HA 0.576 4.924 4.350 -0.002 0.000 0.263 17 E C -1.331 175.346 176.600 0.129 0.000 0.882 17 E CA -0.438 56.022 56.400 0.101 0.000 0.769 17 E CB 3.092 32.828 29.700 0.060 0.000 1.185 17 E HN 0.629 nan 8.360 nan 0.000 0.415 18 L N 2.317 123.630 121.223 0.151 0.000 2.408 18 L HA 0.534 4.873 4.340 -0.002 0.000 0.268 18 L C -1.354 175.520 176.870 0.006 0.000 0.986 18 L CA -0.568 54.348 54.840 0.126 0.000 0.820 18 L CB 1.784 44.014 42.059 0.285 0.000 1.303 18 L HN 0.228 nan 8.230 nan 0.000 0.411 19 D N 3.529 123.872 120.400 -0.094 0.000 2.375 19 D HA 0.680 5.319 4.640 -0.002 0.000 0.247 19 D C -0.440 175.620 176.300 -0.400 0.000 1.061 19 D CA -0.056 53.813 54.000 -0.218 0.000 0.834 19 D CB 2.286 43.005 40.800 -0.135 0.000 1.247 19 D HN 0.772 nan 8.370 nan 0.000 0.489 20 G N 0.376 108.689 108.800 -0.812 0.000 2.642 20 G HA2 0.501 4.460 3.960 -0.002 0.000 0.293 20 G HA3 0.501 4.460 3.960 -0.002 0.000 0.293 20 G C -1.595 172.856 174.900 -0.748 0.000 1.341 20 G CA -0.497 44.022 45.100 -0.969 0.000 0.916 20 G HN 0.304 nan 8.290 nan 0.000 0.474 21 D N 0.041 120.241 120.400 -0.334 0.000 2.616 21 D HA 0.372 5.011 4.640 -0.002 0.000 0.238 21 D C -1.293 175.041 176.300 0.056 0.000 1.354 21 D CA -0.249 53.710 54.000 -0.069 0.000 0.970 21 D CB 1.843 42.607 40.800 -0.059 0.000 1.369 21 D HN 0.197 nan 8.370 nan 0.000 0.585 22 V N 4.597 124.624 119.914 0.188 0.000 2.350 22 V HA 0.313 4.432 4.120 -0.002 0.000 0.285 22 V C 0.318 176.543 176.094 0.218 0.000 1.014 22 V CA -0.786 61.607 62.300 0.154 0.000 0.831 22 V CB 0.994 32.818 31.823 0.002 0.000 1.000 22 V HN 0.677 nan 8.190 nan 0.000 0.433 23 N N 4.193 123.028 118.700 0.226 0.000 2.721 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 23 N C 1.173 176.756 175.510 0.121 0.000 1.072 23 N CA 1.813 54.991 53.050 0.213 0.000 0.710 23 N CB -1.018 37.634 38.487 0.274 0.000 0.993 23 N HN 1.413 nan 8.380 nan 0.000 0.547 24 G N -2.234 106.603 108.800 0.063 0.000 2.225 24 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.254 24 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.254 24 G C -0.173 174.658 174.900 -0.114 0.000 0.988 24 G CA 0.351 45.420 45.100 -0.051 0.000 0.625 24 G HN 0.683 nan 8.290 nan 0.000 0.527 25 H N 1.647 120.751 119.070 0.057 0.000 2.934 25 H HA 0.523 5.077 4.556 -0.003 0.000 0.273 25 H C 0.533 175.969 175.328 0.180 0.000 1.121 25 H CA 0.198 56.295 56.048 0.083 0.000 1.451 25 H CB 0.618 30.403 29.762 0.039 0.000 1.469 25 H HN 0.266 nan 8.280 nan 0.000 0.476 26 K N 4.015 124.534 120.400 0.199 0.000 2.172 26 K HA 0.419 4.738 4.320 -0.002 0.000 0.276 26 K C -0.831 175.918 176.600 0.248 0.000 1.013 26 K CA -0.571 55.791 56.287 0.126 0.000 0.913 26 K CB 1.092 33.605 32.500 0.022 0.000 1.055 26 K HN 0.475 nan 8.250 nan 0.000 0.461 27 F N -2.248 117.693 119.950 -0.015 0.000 2.713 27 F HA 0.578 5.103 4.527 -0.003 0.000 0.311 27 F C -1.110 174.690 175.800 0.000 0.000 1.141 27 F CA -1.004 56.989 58.000 -0.013 0.000 0.939 27 F CB 1.345 40.317 39.000 -0.046 0.000 1.325 27 F HN 0.241 nan 8.300 nan 0.000 0.453 28 S N 0.698 116.499 115.700 0.168 0.000 2.549 28 S HA 0.864 5.333 4.470 -0.002 0.000 0.280 28 S C -1.490 173.256 174.600 0.244 0.000 1.109 28 S CA -0.759 57.499 58.200 0.097 0.000 0.905 28 S CB 2.211 65.445 63.200 0.056 0.000 1.081 28 S HN 0.655 nan 8.310 nan 0.000 0.477 29 V N 1.804 121.866 119.914 0.247 0.000 2.760 29 V HA 0.652 4.770 4.120 -0.002 0.000 0.309 29 V C -0.647 175.570 176.094 0.206 0.000 1.077 29 V CA -0.600 61.884 62.300 0.307 0.000 0.910 29 V CB 2.275 34.375 31.823 0.461 0.000 1.008 29 V HN 0.859 nan 8.190 nan 0.000 0.424 30 S N 1.921 117.723 115.700 0.170 0.000 2.502 30 S HA 0.858 5.326 4.470 -0.002 0.000 0.304 30 S C 0.087 174.707 174.600 0.034 0.000 1.097 30 S CA -0.485 57.766 58.200 0.086 0.000 1.045 30 S CB 1.867 65.098 63.200 0.051 0.000 1.019 30 S HN 1.155 nan 8.310 nan 0.000 0.481 31 G N 1.468 110.237 108.800 -0.053 0.000 2.563 31 G HA2 0.726 4.684 3.960 -0.002 0.000 0.302 31 G HA3 0.726 4.684 3.960 -0.002 0.000 0.302 31 G C -1.557 173.152 174.900 -0.319 0.000 1.301 31 G CA -0.681 44.215 45.100 -0.340 0.000 0.965 31 G HN 0.583 nan 8.290 nan 0.000 0.480 32 E N -0.559 119.395 120.200 -0.410 0.000 2.331 32 E HA 0.684 5.033 4.350 -0.002 0.000 0.275 32 E C -0.063 176.343 176.600 -0.322 0.000 0.895 32 E CA -0.763 55.469 56.400 -0.281 0.000 0.753 32 E CB 2.701 32.286 29.700 -0.191 0.000 1.216 32 E HN 0.917 nan 8.360 nan 0.000 0.434 33 G N 1.447 110.098 108.800 -0.249 0.000 2.393 33 G HA2 0.376 4.334 3.960 -0.002 0.000 0.264 33 G HA3 0.376 4.334 3.960 -0.002 0.000 0.264 33 G C -1.653 173.123 174.900 -0.207 0.000 1.221 33 G CA -0.604 44.352 45.100 -0.241 0.000 0.912 33 G HN 0.581 nan 8.290 nan 0.000 0.483 34 E N -1.396 118.662 120.200 -0.236 0.000 2.412 34 E HA 0.623 4.971 4.350 -0.002 0.000 0.279 34 E C -0.618 175.755 176.600 -0.379 0.000 0.984 34 E CA -0.931 55.323 56.400 -0.244 0.000 0.788 34 E CB 1.865 31.481 29.700 -0.140 0.000 1.277 34 E HN 1.214 nan 8.360 nan 0.000 0.455 35 G N 0.464 108.946 108.800 -0.530 0.000 2.524 35 G HA2 0.479 4.438 3.960 -0.002 0.000 0.310 35 G HA3 0.479 4.438 3.960 -0.002 0.000 0.310 35 G C -1.563 173.273 174.900 -0.106 0.000 1.279 35 G CA -0.476 44.179 45.100 -0.742 0.000 0.974 35 G HN 0.429 nan 8.290 nan 0.000 0.484 36 D N 1.288 121.749 120.400 0.102 0.000 2.363 36 D HA 0.437 5.075 4.640 -0.002 0.000 0.258 36 D C 1.191 177.683 176.300 0.320 0.000 1.259 36 D CA -0.110 54.056 54.000 0.276 0.000 0.921 36 D CB 1.284 42.262 40.800 0.297 0.000 1.201 36 D HN 0.376 nan 8.370 nan 0.000 0.524 37 A N 1.978 125.051 122.820 0.422 0.000 2.024 37 A HA -0.143 4.175 4.320 -0.002 0.000 0.220 37 A C 1.991 179.634 177.584 0.098 0.000 1.164 37 A CA 1.585 53.795 52.037 0.289 0.000 0.643 37 A CB -0.338 18.813 19.000 0.252 0.000 0.806 37 A HN 0.513 nan 8.150 nan 0.000 0.451 38 T N -1.253 113.282 114.554 -0.032 0.000 2.803 38 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 38 T C 0.828 175.194 174.700 -0.558 0.000 1.052 38 T CA 1.791 63.676 62.100 -0.360 0.000 1.136 38 T CB -0.385 68.110 68.868 -0.622 0.000 0.864 38 T HN 0.694 nan 8.240 nan 0.000 0.467 39 Y N -0.425 119.966 120.300 0.153 0.000 2.612 39 Y HA 0.473 5.021 4.550 -0.002 0.000 0.250 39 Y C 1.612 177.642 175.900 0.216 0.000 1.175 39 Y CA -0.843 57.357 58.100 0.167 0.000 1.205 39 Y CB -0.070 38.500 38.460 0.184 0.000 1.201 39 Y HN 0.181 nan 8.280 nan 0.000 0.532 40 G N 1.430 110.369 108.800 0.230 0.000 2.283 40 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.280 40 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.280 40 G C 0.209 175.217 174.900 0.181 0.000 1.029 40 G CA 0.580 45.801 45.100 0.202 0.000 0.840 40 G HN 0.387 nan 8.290 nan 0.000 0.505 41 K N -0.337 120.157 120.400 0.156 0.000 2.159 41 K HA 0.746 5.065 4.320 -0.002 0.000 0.266 41 K C -0.110 176.372 176.600 -0.197 0.000 0.975 41 K CA -0.898 55.319 56.287 -0.117 0.000 0.865 41 K CB 0.630 33.148 32.500 0.031 0.000 1.087 41 K HN 0.159 nan 8.250 nan 0.000 0.446 42 L N 3.133 124.148 121.223 -0.347 0.000 2.385 42 L HA 0.448 4.787 4.340 -0.002 0.000 0.273 42 L C -0.742 175.952 176.870 -0.294 0.000 0.990 42 L CA -0.813 53.845 54.840 -0.304 0.000 0.821 42 L CB 2.345 44.274 42.059 -0.216 0.000 1.279 42 L HN 0.790 nan 8.230 nan 0.000 0.412 43 T N 1.315 115.718 114.554 -0.251 0.000 2.890 43 T HA 0.819 5.168 4.350 -0.002 0.000 0.295 43 T C -0.794 173.771 174.700 -0.225 0.000 0.993 43 T CA -0.619 61.358 62.100 -0.205 0.000 0.979 43 T CB 1.345 70.113 68.868 -0.167 0.000 0.967 43 T HN 0.276 nan 8.240 nan 0.000 0.441 44 L N 1.599 122.681 121.223 -0.234 0.000 2.465 44 L HA 0.703 5.041 4.340 -0.002 0.000 0.257 44 L C -0.624 175.969 176.870 -0.462 0.000 0.988 44 L CA -0.919 53.674 54.840 -0.413 0.000 0.827 44 L CB 2.754 44.461 42.059 -0.586 0.000 1.397 44 L HN 0.698 nan 8.230 nan 0.000 0.410 45 K N 1.355 121.396 120.400 -0.598 0.000 2.426 45 K HA 0.673 4.992 4.320 -0.002 0.000 0.254 45 K C -1.828 174.387 176.600 -0.642 0.000 0.936 45 K CA -0.389 55.637 56.287 -0.435 0.000 0.801 45 K CB 1.108 33.468 32.500 -0.234 0.000 1.139 45 K HN 0.350 nan 8.250 nan 0.000 0.424 46 F N 4.455 124.279 119.950 -0.210 0.000 2.480 46 F HA 0.536 5.062 4.527 -0.002 0.000 0.329 46 F C 0.073 175.810 175.800 -0.105 0.000 1.091 46 F CA -0.834 57.034 58.000 -0.219 0.000 0.972 46 F CB 1.403 40.200 39.000 -0.339 0.000 1.150 46 F HN 0.215 nan 8.300 nan 0.000 0.467 47 I N 2.244 122.953 120.570 0.231 0.000 2.498 47 I HA 0.251 4.419 4.170 -0.002 0.000 0.290 47 I C -0.977 175.389 176.117 0.416 0.000 1.032 47 I CA -0.783 60.686 61.300 0.281 0.000 1.073 47 I CB 1.947 40.026 38.000 0.131 0.000 1.251 47 I HN 0.592 nan 8.210 nan 0.000 0.426 48 C N 5.084 124.692 119.300 0.513 0.000 2.464 48 C HA 0.248 4.706 4.460 -0.002 0.000 0.370 48 C C 1.770 176.903 174.990 0.238 0.000 1.267 48 C CA -0.084 59.159 59.018 0.376 0.000 1.781 48 C CB -0.560 27.354 27.740 0.290 0.000 2.431 48 C HN 0.968 nan 8.230 nan 0.000 0.556 49 T N 0.800 115.470 114.554 0.193 0.000 3.129 49 T HA -0.033 4.316 4.350 -0.002 0.000 0.251 49 T C 1.153 175.918 174.700 0.108 0.000 1.117 49 T CA 1.104 63.282 62.100 0.130 0.000 1.034 49 T CB -0.361 68.569 68.868 0.103 0.000 0.968 49 T HN 0.843 nan 8.240 nan 0.000 0.526 50 T N -2.348 112.282 114.554 0.126 0.000 3.069 50 T HA 0.630 4.979 4.350 -0.002 0.000 0.252 50 T C 1.268 176.022 174.700 0.089 0.000 1.053 50 T CA 0.143 62.306 62.100 0.104 0.000 0.964 50 T CB 0.299 69.242 68.868 0.125 0.000 1.005 50 T HN 0.801 nan 8.240 nan 0.000 0.532 51 G N 1.606 110.462 108.800 0.093 0.000 2.254 51 G HA2 0.012 3.971 3.960 -0.002 0.000 0.193 51 G HA3 0.012 3.971 3.960 -0.002 0.000 0.193 51 G C -1.550 173.390 174.900 0.066 0.000 1.233 51 G CA -0.994 44.148 45.100 0.070 0.000 1.290 51 G HN 0.422 nan 8.290 nan 0.000 0.517 52 K N 0.346 120.760 120.400 0.024 0.000 2.205 52 K HA 0.559 4.878 4.320 -0.002 0.000 0.279 52 K C -0.358 176.178 176.600 -0.107 0.000 1.027 52 K CA -0.593 55.681 56.287 -0.022 0.000 0.932 52 K CB 2.099 34.568 32.500 -0.052 0.000 1.032 52 K HN 0.402 nan 8.250 nan 0.000 0.466 53 L N 5.989 127.086 121.223 -0.210 0.000 2.410 53 L HA 0.093 4.431 4.340 -0.002 0.000 0.273 53 L C -1.544 175.066 176.870 -0.433 0.000 1.144 53 L CA -1.111 53.431 54.840 -0.496 0.000 0.863 53 L CB 0.647 42.171 42.059 -0.892 0.000 1.140 53 L HN 0.557 nan 8.230 nan 0.000 0.463 54 P HA -0.002 nan 4.420 nan 0.000 0.245 54 P C -0.330 176.676 177.300 -0.491 0.000 1.212 54 P CA 0.487 63.343 63.100 -0.407 0.000 0.774 54 P CB 0.114 31.569 31.700 -0.409 0.000 0.999 55 V N -5.040 114.507 119.914 -0.612 0.000 3.102 55 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 55 V C -3.220 172.590 176.094 -0.473 0.000 1.135 55 V CA -3.351 58.556 62.300 -0.653 0.000 1.022 55 V CB 1.395 32.861 31.823 -0.596 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.255 nan 4.420 nan 0.000 0.276 56 P C -0.179 177.072 177.300 -0.082 0.000 1.230 56 P CA 0.115 63.141 63.100 -0.124 0.000 0.776 56 P CB 0.505 32.146 31.700 -0.098 0.000 0.888 57 W N 4.232 125.587 121.300 0.091 0.000 2.321 57 W HA -0.160 4.499 4.660 -0.002 0.000 0.306 57 W C -0.671 175.909 176.519 0.102 0.000 1.217 57 W CA 1.544 58.968 57.345 0.132 0.000 1.257 57 W CB -2.411 27.220 29.460 0.284 0.000 1.145 57 W HN 0.553 nan 8.180 nan 0.000 0.509 58 P HA -0.203 nan 4.420 nan 0.000 0.218 58 P C 1.608 179.105 177.300 0.328 0.000 1.148 58 P CA 2.808 66.118 63.100 0.350 0.000 0.822 58 P CB -0.576 31.323 31.700 0.331 0.000 0.784 59 T N -3.641 110.952 114.554 0.064 0.000 3.051 59 T HA -0.051 4.298 4.350 -0.002 0.000 0.269 59 T C 1.420 176.308 174.700 0.314 0.000 1.127 59 T CA 0.907 63.103 62.100 0.160 0.000 1.107 59 T CB -0.963 67.903 68.868 -0.004 0.000 0.898 59 T HN 0.090 nan 8.240 nan 0.000 0.517 60 L N 0.088 121.346 121.223 0.057 0.000 2.616 60 L HA 0.271 4.610 4.340 -0.002 0.000 0.229 60 L C 2.418 179.000 176.870 -0.481 0.000 1.110 60 L CA -0.163 54.472 54.840 -0.342 0.000 0.884 60 L CB -0.005 41.581 42.059 -0.788 0.000 1.115 60 L HN 0.101 nan 8.230 nan 0.000 0.481 61 V N 0.698 120.572 119.914 -0.067 0.000 2.252 61 V HA -0.338 3.780 4.120 -0.002 0.000 0.249 61 V C 2.788 178.891 176.094 0.015 0.000 1.056 61 V CA 2.827 65.095 62.300 -0.054 0.000 1.022 61 V CB -0.945 30.724 31.823 -0.256 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.309 111.340 114.554 0.158 0.000 2.881 62 T HA -0.195 4.153 4.350 -0.002 0.000 0.270 62 T C 1.712 176.530 174.700 0.196 0.000 1.068 62 T CA 1.920 64.155 62.100 0.224 0.000 1.131 62 T CB -0.605 68.511 68.868 0.414 0.000 0.871 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.336 115.941 114.554 0.085 0.000 2.812 63 T HA 0.212 4.561 4.350 -0.002 0.000 0.264 63 T C 0.474 175.252 174.700 0.130 0.000 1.042 63 T CA 0.392 62.524 62.100 0.053 0.000 1.140 63 T CB -0.352 68.457 68.868 -0.098 0.000 0.870 63 T HN 0.280 nan 8.240 nan 0.000 0.445 69 Q N 0.502 120.239 119.800 -0.104 0.000 2.500 69 Q HA -0.087 4.252 4.340 -0.002 0.000 0.213 69 Q C 2.054 177.736 176.000 -0.531 0.000 0.974 69 Q CA 1.717 57.207 55.803 -0.522 0.000 0.918 69 Q CB -0.064 27.939 28.738 -1.225 0.000 0.980 69 Q HN 1.130 nan 8.270 nan 0.000 0.505 70 C N -1.519 117.614 119.300 -0.277 0.000 2.449 70 C HA -0.000 4.458 4.460 -0.002 0.000 0.283 70 C C 1.604 176.162 174.990 -0.721 0.000 1.453 70 C CA -0.294 58.460 59.018 -0.440 0.000 1.779 70 C CB -1.319 26.097 27.740 -0.539 0.000 1.779 70 C HN 0.254 nan 8.230 nan 0.000 0.546 71 F N 2.034 121.889 119.950 -0.158 0.000 2.765 71 F HA 0.217 4.743 4.527 -0.002 0.000 0.302 71 F C 1.539 177.318 175.800 -0.034 0.000 1.111 71 F CA -0.053 57.912 58.000 -0.058 0.000 1.359 71 F CB -0.486 38.530 39.000 0.026 0.000 1.097 71 F HN 0.032 nan 8.300 nan 0.000 0.577 72 S N 0.868 116.601 115.700 0.056 0.000 2.572 72 S HA 0.107 4.575 4.470 -0.002 0.000 0.279 72 S C 0.492 175.154 174.600 0.103 0.000 1.341 72 S CA -0.567 57.666 58.200 0.055 0.000 1.043 72 S CB 0.588 63.801 63.200 0.020 0.000 0.887 72 S HN 0.265 nan 8.310 nan 0.000 0.516 73 R N 1.968 122.494 120.500 0.043 0.000 2.216 73 R HA 0.195 4.534 4.340 -0.002 0.000 0.332 73 R C -1.604 174.674 176.300 -0.037 0.000 1.056 73 R CA -0.197 55.930 56.100 0.045 0.000 0.901 73 R CB 0.151 30.470 30.300 0.032 0.000 1.039 73 R HN 0.573 nan 8.270 nan 0.000 0.456 74 Y N 6.082 126.359 120.300 -0.038 0.000 2.335 74 Y HA 0.309 4.857 4.550 -0.003 0.000 0.339 74 Y C -1.706 174.143 175.900 -0.084 0.000 0.987 74 Y CA -2.266 55.794 58.100 -0.066 0.000 1.140 74 Y CB 1.380 39.802 38.460 -0.063 0.000 1.173 74 Y HN 0.613 nan 8.280 nan 0.000 0.486 75 P HA -0.057 nan 4.420 nan 0.000 0.268 75 P C 0.485 177.772 177.300 -0.022 0.000 1.208 75 P CA 0.231 63.313 63.100 -0.030 0.000 0.777 75 P CB 0.860 32.519 31.700 -0.069 0.000 0.875 76 D N 0.950 121.380 120.400 0.050 0.000 2.133 76 D HA -0.270 4.369 4.640 -0.002 0.000 0.195 76 D C 1.534 177.864 176.300 0.050 0.000 0.997 76 D CA 1.355 55.386 54.000 0.051 0.000 0.840 76 D CB -0.191 40.651 40.800 0.070 0.000 0.947 76 D HN 0.572 nan 8.370 nan 0.000 0.452 77 H N -0.553 118.537 119.070 0.033 0.000 2.561 77 H HA -0.003 4.551 4.556 -0.002 0.000 0.278 77 H C 1.201 176.572 175.328 0.072 0.000 1.014 77 H CA 0.664 56.735 56.048 0.038 0.000 1.211 77 H CB -0.332 29.450 29.762 0.033 0.000 1.365 77 H HN 0.344 nan 8.280 nan 0.000 0.594 78 M N 1.214 120.608 119.600 -0.344 0.000 2.313 78 M HA 0.093 4.572 4.480 -0.002 0.000 0.273 78 M C 1.912 178.226 176.300 0.024 0.000 1.049 78 M CA -0.095 55.139 55.300 -0.111 0.000 1.004 78 M CB 0.552 33.030 32.600 -0.204 0.000 1.461 78 M HN 0.189 nan 8.290 nan 0.000 0.514 79 K N 1.567 121.942 120.400 -0.041 0.000 2.160 79 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 79 K C 1.611 178.089 176.600 -0.204 0.000 1.047 79 K CA 1.625 57.859 56.287 -0.088 0.000 0.930 79 K CB -0.571 31.891 32.500 -0.063 0.000 0.720 79 K HN 0.477 nan 8.250 nan 0.000 0.450 80 R N 0.272 120.607 120.500 -0.276 0.000 2.316 80 R HA -0.025 4.314 4.340 -0.002 0.000 0.202 80 R C 0.715 176.705 176.300 -0.516 0.000 1.029 80 R CA 0.940 56.808 56.100 -0.386 0.000 1.018 80 R CB -0.339 29.712 30.300 -0.414 0.000 0.888 80 R HN 0.391 nan 8.270 nan 0.000 0.471 81 H N -0.003 118.962 119.070 -0.175 0.000 2.594 81 H HA 0.118 4.673 4.556 -0.002 0.000 0.279 81 H C -0.377 174.754 175.328 -0.328 0.000 1.042 81 H CA -0.329 55.602 56.048 -0.195 0.000 1.177 81 H CB 0.357 29.957 29.762 -0.270 0.000 1.524 81 H HN 0.169 nan 8.280 nan 0.000 0.537 82 D N 1.041 121.130 120.400 -0.518 0.000 2.517 82 D HA -0.058 4.581 4.640 -0.002 0.000 0.220 82 D C 1.062 177.120 176.300 -0.403 0.000 1.158 82 D CA -0.435 53.051 54.000 -0.857 0.000 0.992 82 D CB -0.450 39.760 40.800 -0.983 0.000 1.058 82 D HN 0.106 nan 8.370 nan 0.000 0.516 83 F N 3.220 122.889 119.950 -0.468 0.000 2.134 83 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 83 F C 1.261 176.827 175.800 -0.390 0.000 1.097 83 F CA 1.412 59.144 58.000 -0.447 0.000 1.264 83 F CB -0.225 38.418 39.000 -0.595 0.000 1.001 83 F HN 0.188 nan 8.300 nan 0.000 0.479 84 F N 1.208 121.085 119.950 -0.122 0.000 2.065 84 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 84 F C 2.409 178.107 175.800 -0.170 0.000 1.112 84 F CA 2.008 59.922 58.000 -0.143 0.000 1.212 84 F CB -1.184 37.810 39.000 -0.010 0.000 0.975 84 F HN -0.113 nan 8.300 nan 0.000 0.476 85 K N 0.135 120.473 120.400 -0.104 0.000 2.155 85 K HA -0.089 4.229 4.320 -0.002 0.000 0.203 85 K C 2.242 178.808 176.600 -0.056 0.000 1.052 85 K CA 1.351 57.556 56.287 -0.137 0.000 0.948 85 K CB -0.403 31.945 32.500 -0.254 0.000 0.728 85 K HN 0.339 nan 8.250 nan 0.000 0.448 86 S N 0.865 116.447 115.700 -0.196 0.000 2.447 86 S HA -0.067 4.402 4.470 -0.002 0.000 0.233 86 S C 2.060 176.548 174.600 -0.187 0.000 1.006 86 S CA 0.886 58.973 58.200 -0.188 0.000 0.957 86 S CB -0.089 62.969 63.200 -0.236 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.507 87 A N 1.017 123.679 122.820 -0.264 0.000 2.208 87 A HA 0.396 4.715 4.320 -0.002 0.000 0.209 87 A C 1.028 178.625 177.584 0.022 0.000 1.161 87 A CA 0.156 52.092 52.037 -0.167 0.000 0.782 87 A CB -0.331 18.531 19.000 -0.229 0.000 0.816 87 A HN 0.489 nan 8.150 nan 0.000 0.477 88 M N -0.039 119.619 119.600 0.097 0.000 2.291 88 M HA 0.219 4.698 4.480 -0.002 0.000 0.324 88 M C -1.655 174.697 176.300 0.087 0.000 1.148 88 M CA -2.444 52.975 55.300 0.198 0.000 1.104 88 M CB 0.167 33.034 32.600 0.444 0.000 1.483 88 M HN -0.046 nan 8.290 nan 0.000 0.467 89 P HA -0.025 nan 4.420 nan 0.000 0.236 89 P C 0.433 177.835 177.300 0.171 0.000 1.177 89 P CA 1.022 64.221 63.100 0.165 0.000 0.773 89 P CB 0.249 31.926 31.700 -0.038 0.000 0.878 90 E N 0.482 120.736 120.200 0.090 0.000 2.118 90 E HA 0.094 4.443 4.350 -0.002 0.000 0.195 90 E C 1.416 178.055 176.600 0.066 0.000 0.992 90 E CA 1.372 57.814 56.400 0.069 0.000 0.804 90 E CB -0.784 28.945 29.700 0.048 0.000 0.741 90 E HN 0.352 nan 8.360 nan 0.000 0.458 91 G N -0.684 108.158 108.800 0.071 0.000 2.610 91 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.304 91 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.304 91 G C -1.091 173.869 174.900 0.101 0.000 1.309 91 G CA -0.525 44.575 45.100 0.001 0.000 0.906 91 G HN 0.308 nan 8.290 nan 0.000 0.521 92 Y N -3.285 117.089 120.300 0.124 0.000 2.597 92 Y HA 0.763 5.312 4.550 -0.002 0.000 0.340 92 Y C -0.244 175.761 175.900 0.175 0.000 1.097 92 Y CA -1.585 56.622 58.100 0.178 0.000 1.037 92 Y CB 1.031 39.669 38.460 0.297 0.000 1.305 92 Y HN 0.787 nan 8.280 nan 0.000 0.463 93 V N 2.606 122.774 119.914 0.422 0.000 2.439 93 V HA 0.400 4.519 4.120 -0.002 0.000 0.282 93 V C -0.527 175.797 176.094 0.383 0.000 1.039 93 V CA -0.507 61.974 62.300 0.302 0.000 0.913 93 V CB 1.250 33.190 31.823 0.195 0.000 0.983 93 V HN 0.834 nan 8.190 nan 0.000 0.460 94 Q N 3.691 123.700 119.800 0.348 0.000 2.325 94 Q HA 0.511 4.849 4.340 -0.002 0.000 0.270 94 Q C -0.981 175.141 176.000 0.205 0.000 1.020 94 Q CA -0.489 55.505 55.803 0.318 0.000 0.785 94 Q CB 1.652 30.640 28.738 0.416 0.000 1.259 94 Q HN 0.815 nan 8.270 nan 0.000 0.452 95 E N 3.301 123.596 120.200 0.158 0.000 2.238 95 E HA 0.583 4.932 4.350 -0.002 0.000 0.267 95 E C -1.017 175.645 176.600 0.104 0.000 0.887 95 E CA -0.850 55.618 56.400 0.113 0.000 0.769 95 E CB 2.187 31.939 29.700 0.087 0.000 1.187 95 E HN 0.434 nan 8.360 nan 0.000 0.416 96 R N 0.869 121.414 120.500 0.075 0.000 2.774 96 R HA 0.534 4.873 4.340 -0.002 0.000 0.272 96 R C -1.129 175.157 176.300 -0.024 0.000 1.000 96 R CA -0.843 55.283 56.100 0.043 0.000 0.906 96 R CB 2.508 32.832 30.300 0.040 0.000 1.227 96 R HN 0.404 nan 8.270 nan 0.000 0.468 97 T N 2.253 116.764 114.554 -0.073 0.000 2.841 97 T HA 0.526 4.874 4.350 -0.002 0.000 0.285 97 T C -0.266 174.210 174.700 -0.374 0.000 0.991 97 T CA -0.500 61.446 62.100 -0.256 0.000 0.966 97 T CB 1.054 69.723 68.868 -0.333 0.000 0.962 97 T HN 0.314 nan 8.240 nan 0.000 0.438 98 I N 3.524 123.783 120.570 -0.519 0.000 2.382 98 I HA 0.392 4.560 4.170 -0.002 0.000 0.285 98 I C -0.962 174.732 176.117 -0.705 0.000 1.007 98 I CA -0.724 60.166 61.300 -0.683 0.000 1.142 98 I CB 1.029 38.561 38.000 -0.780 0.000 1.289 98 I HN 0.549 nan 8.210 nan 0.000 0.453 99 F N 6.024 125.744 119.950 -0.382 0.000 2.371 99 F HA 0.384 4.910 4.527 -0.002 0.000 0.363 99 F C -0.019 175.549 175.800 -0.386 0.000 1.122 99 F CA -0.409 57.425 58.000 -0.276 0.000 1.129 99 F CB 0.464 39.388 39.000 -0.127 0.000 1.173 99 F HN 0.238 nan 8.300 nan 0.000 0.489 100 F N 3.236 123.171 119.950 -0.024 0.000 2.421 100 F HA 0.210 4.736 4.527 -0.002 0.000 0.358 100 F C 0.761 176.559 175.800 -0.002 0.000 1.115 100 F CA -0.797 57.194 58.000 -0.015 0.000 1.160 100 F CB 0.649 39.631 39.000 -0.030 0.000 1.123 100 F HN 0.351 nan 8.300 nan 0.000 0.508 101 K N 4.091 124.570 120.400 0.132 0.000 2.491 101 K HA -0.109 4.209 4.320 -0.002 0.000 0.279 101 K C 0.214 176.857 176.600 0.072 0.000 1.026 101 K CA 0.457 56.789 56.287 0.075 0.000 1.070 101 K CB 0.146 32.678 32.500 0.054 0.000 0.887 101 K HN 0.717 nan 8.250 nan 0.000 0.481 102 D N 1.833 122.252 120.400 0.032 0.000 2.911 102 D HA -0.218 4.420 4.640 -0.002 0.000 0.227 102 D C -0.388 175.916 176.300 0.006 0.000 1.164 102 D CA 1.389 55.397 54.000 0.014 0.000 0.782 102 D CB -0.437 40.374 40.800 0.019 0.000 1.094 102 D HN 0.706 nan 8.370 nan 0.000 0.425 103 D N -2.067 118.327 120.400 -0.011 0.000 3.236 103 D HA 0.520 5.158 4.640 -0.002 0.000 0.325 103 D C 0.654 176.770 176.300 -0.306 0.000 1.352 103 D CA 0.284 54.227 54.000 -0.095 0.000 0.979 103 D CB 0.518 41.317 40.800 -0.001 0.000 1.410 103 D HN 0.007 nan 8.370 nan 0.000 0.588 104 G N -0.788 107.468 108.800 -0.906 0.000 2.508 104 G HA2 0.489 4.447 3.960 -0.002 0.000 0.278 104 G HA3 0.489 4.447 3.960 -0.002 0.000 0.278 104 G C -0.471 173.892 174.900 -0.895 0.000 1.389 104 G CA -0.215 44.029 45.100 -1.426 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.522 105 N N -2.961 115.392 118.700 -0.578 0.000 2.284 105 N HA 0.486 5.224 4.740 -0.002 0.000 0.289 105 N C -1.873 173.812 175.510 0.291 0.000 1.179 105 N CA -0.836 52.144 53.050 -0.117 0.000 0.774 105 N CB 1.652 39.931 38.487 -0.348 0.000 1.548 105 N HN 0.328 nan 8.380 nan 0.000 0.473 106 Y N 0.050 120.457 120.300 0.179 0.000 2.387 106 Y HA 0.521 5.069 4.550 -0.002 0.000 0.336 106 Y C -0.022 175.844 175.900 -0.058 0.000 1.067 106 Y CA -1.044 57.142 58.100 0.143 0.000 1.114 106 Y CB 1.690 40.258 38.460 0.180 0.000 1.208 106 Y HN 0.426 nan 8.280 nan 0.000 0.458 107 K N 1.771 122.243 120.400 0.120 0.000 2.376 107 K HA 0.581 4.900 4.320 -0.002 0.000 0.257 107 K C -0.722 175.893 176.600 0.025 0.000 0.939 107 K CA -0.680 55.618 56.287 0.018 0.000 0.809 107 K CB 1.831 34.328 32.500 -0.005 0.000 1.121 107 K HN 0.774 nan 8.250 nan 0.000 0.425 108 T N -0.088 114.481 114.554 0.025 0.000 2.893 108 T HA 0.541 4.890 4.350 -0.002 0.000 0.291 108 T C -0.674 174.055 174.700 0.048 0.000 1.028 108 T CA -1.024 61.094 62.100 0.029 0.000 0.995 108 T CB 1.951 70.846 68.868 0.044 0.000 1.051 108 T HN 0.571 nan 8.240 nan 0.000 0.470 109 R N 1.076 121.604 120.500 0.048 0.000 2.538 109 R HA 0.722 5.061 4.340 -0.002 0.000 0.292 109 R C -1.540 174.806 176.300 0.077 0.000 1.008 109 R CA -0.592 55.549 56.100 0.067 0.000 0.896 109 R CB 1.526 31.856 30.300 0.051 0.000 1.187 109 R HN 1.037 nan 8.270 nan 0.000 0.440 110 A N 3.452 126.338 122.820 0.110 0.000 2.498 110 A HA 0.554 4.872 4.320 -0.002 0.000 0.298 110 A C -1.354 176.299 177.584 0.115 0.000 1.075 110 A CA -0.745 51.360 52.037 0.113 0.000 0.714 110 A CB 1.906 20.993 19.000 0.145 0.000 1.299 110 A HN 0.763 nan 8.150 nan 0.000 0.407 111 E N 0.510 120.754 120.200 0.074 0.000 2.199 111 E HA 0.518 4.867 4.350 -0.002 0.000 0.265 111 E C -1.506 175.074 176.600 -0.034 0.000 0.882 111 E CA -0.625 55.796 56.400 0.036 0.000 0.759 111 E CB 2.286 32.006 29.700 0.034 0.000 1.148 111 E HN 0.351 nan 8.360 nan 0.000 0.412 112 V N 4.630 124.440 119.914 -0.174 0.000 2.378 112 V HA 0.445 4.564 4.120 -0.002 0.000 0.288 112 V C -0.208 175.686 176.094 -0.334 0.000 1.016 112 V CA -0.504 61.610 62.300 -0.309 0.000 0.840 112 V CB 0.921 32.381 31.823 -0.605 0.000 0.994 112 V HN 0.675 nan 8.190 nan 0.000 0.431 113 K N 3.381 123.659 120.400 -0.203 0.000 2.615 113 K HA 0.600 4.919 4.320 -0.002 0.000 0.291 113 K C -1.612 174.905 176.600 -0.138 0.000 1.017 113 K CA -0.939 55.280 56.287 -0.114 0.000 0.882 113 K CB 1.460 33.946 32.500 -0.023 0.000 1.522 113 K HN 0.195 nan 8.250 nan 0.000 0.412 114 F N 1.290 121.226 119.950 -0.024 0.000 2.384 114 F HA 0.274 4.800 4.527 -0.003 0.000 0.338 114 F C 0.263 176.053 175.800 -0.017 0.000 1.103 114 F CA 0.070 58.055 58.000 -0.024 0.000 1.157 114 F CB 1.229 40.198 39.000 -0.051 0.000 1.167 114 F HN 0.327 nan 8.300 nan 0.000 0.529 115 E N 2.676 122.969 120.200 0.154 0.000 2.331 115 E HA 0.401 4.749 4.350 -0.002 0.000 0.243 115 E C 0.550 177.219 176.600 0.115 0.000 0.925 115 E CA -0.034 56.423 56.400 0.096 0.000 0.760 115 E CB 1.179 30.906 29.700 0.045 0.000 1.254 115 E HN 0.810 nan 8.360 nan 0.000 0.419 116 G N 4.272 113.135 108.800 0.104 0.000 2.527 116 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.268 116 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.268 116 G C 0.270 175.247 174.900 0.128 0.000 1.175 116 G CA 0.150 45.295 45.100 0.075 0.000 0.962 116 G HN 0.517 nan 8.290 nan 0.000 0.560 117 D N 1.344 121.809 120.400 0.109 0.000 2.328 117 D HA 0.226 4.865 4.640 -0.002 0.000 0.221 117 D C 0.763 177.228 176.300 0.274 0.000 1.072 117 D CA 1.012 55.100 54.000 0.145 0.000 0.850 117 D CB 0.162 40.994 40.800 0.054 0.000 0.922 117 D HN 0.328 nan 8.370 nan 0.000 0.516 118 T N 1.667 116.356 114.554 0.225 0.000 2.794 118 T HA 0.218 4.567 4.350 -0.002 0.000 0.280 118 T C -0.010 174.644 174.700 -0.077 0.000 0.987 118 T CA -0.627 61.530 62.100 0.095 0.000 0.993 118 T CB 2.125 71.016 68.868 0.037 0.000 0.939 118 T HN -0.068 nan 8.240 nan 0.000 0.449 119 L N 5.395 126.473 121.223 -0.242 0.000 2.281 119 L HA 0.500 4.838 4.340 -0.002 0.000 0.285 119 L C -0.859 175.912 176.870 -0.165 0.000 1.074 119 L CA -0.155 54.398 54.840 -0.478 0.000 0.817 119 L CB 0.469 42.343 42.059 -0.308 0.000 1.168 119 L HN 0.401 nan 8.230 nan 0.000 0.434 120 V N 5.332 125.149 119.914 -0.162 0.000 2.513 120 V HA 0.391 4.509 4.120 -0.002 0.000 0.299 120 V C -0.089 175.984 176.094 -0.036 0.000 1.035 120 V CA -0.874 61.390 62.300 -0.060 0.000 0.889 120 V CB 1.930 33.729 31.823 -0.040 0.000 0.988 120 V HN 0.782 nan 8.190 nan 0.000 0.440 121 N N 4.096 122.812 118.700 0.026 0.000 2.518 121 N HA 0.365 5.104 4.740 -0.002 0.000 0.254 121 N C -0.609 174.953 175.510 0.086 0.000 0.979 121 N CA -0.473 52.617 53.050 0.066 0.000 0.930 121 N CB 0.910 39.480 38.487 0.138 0.000 1.152 121 N HN 0.586 nan 8.380 nan 0.000 0.505 122 R N 3.389 123.927 120.500 0.063 0.000 2.255 122 R HA 0.544 4.883 4.340 -0.002 0.000 0.326 122 R C -0.477 175.870 176.300 0.077 0.000 0.986 122 R CA -0.560 55.579 56.100 0.065 0.000 0.847 122 R CB 1.068 31.392 30.300 0.040 0.000 1.111 122 R HN 0.509 nan 8.270 nan 0.000 0.452 123 I N 1.366 121.987 120.570 0.086 0.000 2.647 123 I HA 0.296 4.464 4.170 -0.002 0.000 0.295 123 I C -0.375 175.757 176.117 0.025 0.000 1.078 123 I CA -0.674 60.671 61.300 0.075 0.000 1.048 123 I CB 2.527 40.596 38.000 0.114 0.000 1.239 123 I HN 0.391 nan 8.210 nan 0.000 0.421 124 E N 5.562 125.764 120.200 0.003 0.000 2.176 124 E HA 0.633 4.981 4.350 -0.002 0.000 0.267 124 E C -1.371 175.193 176.600 -0.060 0.000 0.893 124 E CA -0.732 55.643 56.400 -0.042 0.000 0.761 124 E CB 3.040 32.724 29.700 -0.027 0.000 1.133 124 E HN 0.408 nan 8.360 nan 0.000 0.409 125 L N 2.853 123.999 121.223 -0.129 0.000 2.386 125 L HA 0.601 4.940 4.340 -0.002 0.000 0.271 125 L C -1.408 175.372 176.870 -0.150 0.000 0.993 125 L CA -0.817 53.934 54.840 -0.149 0.000 0.819 125 L CB 1.291 43.207 42.059 -0.239 0.000 1.294 125 L HN 0.274 nan 8.230 nan 0.000 0.414 126 K N 3.140 123.499 120.400 -0.068 0.000 2.463 126 K HA 0.721 5.040 4.320 -0.002 0.000 0.255 126 K C -0.799 175.861 176.600 0.101 0.000 0.942 126 K CA -0.313 55.969 56.287 -0.007 0.000 0.814 126 K CB 2.002 34.508 32.500 0.009 0.000 1.122 126 K HN 0.674 nan 8.250 nan 0.000 0.425 127 G N 4.663 113.567 108.800 0.172 0.000 2.470 127 G HA2 0.692 4.650 3.960 -0.002 0.000 0.320 127 G HA3 0.692 4.650 3.960 -0.002 0.000 0.320 127 G C -0.767 174.387 174.900 0.424 0.000 1.245 127 G CA -0.772 44.610 45.100 0.470 0.000 0.935 127 G HN 0.718 nan 8.290 nan 0.000 0.476 128 I N -1.448 119.364 120.570 0.403 0.000 3.074 128 I HA 0.668 4.837 4.170 -0.002 0.000 0.310 128 I C -0.478 175.678 176.117 0.065 0.000 1.153 128 I CA -1.045 60.394 61.300 0.230 0.000 0.993 128 I CB 2.627 40.691 38.000 0.107 0.000 1.237 128 I HN 0.433 nan 8.210 nan 0.000 0.443 129 D N 0.984 121.413 120.400 0.047 0.000 3.012 129 D HA -0.201 4.438 4.640 -0.002 0.000 0.222 129 D C -0.605 175.600 176.300 -0.159 0.000 1.167 129 D CA 1.176 55.141 54.000 -0.058 0.000 0.854 129 D CB -1.227 39.512 40.800 -0.101 0.000 1.107 129 D HN 0.433 nan 8.370 nan 0.000 0.421 130 F N 0.836 120.800 119.950 0.023 0.000 2.389 130 F HA 0.217 4.743 4.527 -0.002 0.000 0.337 130 F C 1.633 177.425 175.800 -0.013 0.000 1.112 130 F CA -0.072 57.919 58.000 -0.015 0.000 1.192 130 F CB 0.708 39.679 39.000 -0.049 0.000 1.185 130 F HN -0.408 nan 8.300 nan 0.000 0.552 131 K N 2.220 122.697 120.400 0.129 0.000 2.276 131 K HA 0.033 4.351 4.320 -0.002 0.000 0.283 131 K C 1.014 177.657 176.600 0.072 0.000 1.044 131 K CA -0.263 56.068 56.287 0.073 0.000 0.944 131 K CB 0.979 33.502 32.500 0.038 0.000 1.012 131 K HN 0.698 nan 8.250 nan 0.000 0.472 132 E N 2.133 122.368 120.200 0.058 0.000 2.160 132 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 132 E C 0.433 177.040 176.600 0.011 0.000 0.991 132 E CA 1.465 57.889 56.400 0.040 0.000 0.810 132 E CB 0.287 30.017 29.700 0.048 0.000 0.742 132 E HN 0.612 nan 8.360 nan 0.000 0.466 133 D N -1.106 119.303 120.400 0.014 0.000 2.424 133 D HA 0.080 4.719 4.640 -0.002 0.000 0.220 133 D C 0.703 177.004 176.300 0.001 0.000 1.150 133 D CA -0.119 53.884 54.000 0.006 0.000 0.831 133 D CB -0.010 40.797 40.800 0.012 0.000 0.981 133 D HN 0.065 nan 8.370 nan 0.000 0.500 134 G N 0.492 109.293 108.800 0.002 0.000 2.553 134 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.278 134 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.278 134 G C 0.914 175.795 174.900 -0.031 0.000 1.349 134 G CA -0.509 44.593 45.100 0.003 0.000 1.037 134 G HN -0.023 nan 8.290 nan 0.000 0.508 135 N N -0.881 117.802 118.700 -0.029 0.000 2.396 135 N HA -0.075 4.664 4.740 -0.002 0.000 0.180 135 N C 1.960 177.372 175.510 -0.163 0.000 1.028 135 N CA 0.611 53.626 53.050 -0.059 0.000 0.893 135 N CB 0.012 38.490 38.487 -0.015 0.000 0.967 135 N HN 0.325 nan 8.380 nan 0.000 0.440 136 I N 0.752 121.186 120.570 -0.227 0.000 2.405 136 I HA -0.058 4.111 4.170 -0.002 0.000 0.236 136 I C 2.149 177.941 176.117 -0.542 0.000 1.071 136 I CA 0.615 61.651 61.300 -0.441 0.000 1.398 136 I CB -0.524 37.115 38.000 -0.601 0.000 1.162 136 I HN -0.055 nan 8.210 nan 0.000 0.432 137 L N 0.283 121.264 121.223 -0.403 0.000 2.275 137 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 137 L C 2.142 178.842 176.870 -0.284 0.000 1.119 137 L CA 1.078 55.675 54.840 -0.404 0.000 0.790 137 L CB -0.914 41.004 42.059 -0.235 0.000 0.919 137 L HN 0.413 nan 8.230 nan 0.000 0.443 138 G N -2.768 105.919 108.800 -0.189 0.000 2.985 138 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.209 138 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.209 138 G C 0.334 175.237 174.900 0.005 0.000 1.165 138 G CA -0.278 44.787 45.100 -0.058 0.000 0.776 138 G HN 0.532 nan 8.290 nan 0.000 0.541 139 H N -0.241 118.761 119.070 -0.113 0.000 2.672 139 H HA -0.112 4.442 4.556 -0.002 0.000 0.325 139 H C 0.601 175.900 175.328 -0.049 0.000 1.158 139 H CA 1.242 57.232 56.048 -0.096 0.000 1.134 139 H CB -1.066 28.639 29.762 -0.096 0.000 1.553 139 H HN 0.479 nan 8.280 nan 0.000 0.419 140 K N 0.699 121.104 120.400 0.010 0.000 2.399 140 K HA 0.280 4.598 4.320 -0.002 0.000 0.204 140 K C 0.714 177.336 176.600 0.037 0.000 1.023 140 K CA -0.041 56.264 56.287 0.028 0.000 1.127 140 K CB 1.106 33.614 32.500 0.013 0.000 0.856 140 K HN 0.165 nan 8.250 nan 0.000 0.514 141 L N 1.986 123.230 121.223 0.035 0.000 2.307 141 L HA 0.231 4.570 4.340 -0.002 0.000 0.282 141 L C 0.391 177.330 176.870 0.115 0.000 1.051 141 L CA -0.611 54.264 54.840 0.058 0.000 0.804 141 L CB 1.076 43.136 42.059 0.001 0.000 1.197 141 L HN 0.088 nan 8.230 nan 0.000 0.431 142 E N 1.115 121.390 120.200 0.125 0.000 2.398 142 E HA -0.071 4.277 4.350 -0.002 0.000 0.263 142 E C -0.970 175.764 176.600 0.224 0.000 1.046 142 E CA -0.059 56.435 56.400 0.157 0.000 0.908 142 E CB 0.668 30.443 29.700 0.124 0.000 0.963 142 E HN 0.340 nan 8.360 nan 0.000 0.431 143 Y N 4.445 124.810 120.300 0.109 0.000 2.667 143 Y HA 0.084 4.633 4.550 -0.002 0.000 0.340 143 Y C -0.762 175.221 175.900 0.139 0.000 1.303 143 Y CA -0.295 57.883 58.100 0.131 0.000 1.769 143 Y CB -0.863 37.654 38.460 0.096 0.000 1.804 143 Y HN 0.488 nan 8.280 nan 0.000 0.451 144 N N 0.668 119.381 118.700 0.023 0.000 3.277 144 N HA 0.402 5.141 4.740 -0.002 0.000 0.278 144 N C -2.317 173.298 175.510 0.174 0.000 1.544 144 N CA -1.039 52.031 53.050 0.034 0.000 0.869 144 N CB 1.369 39.900 38.487 0.073 0.000 1.584 144 N HN 0.117 nan 8.380 nan 0.000 0.564 145 Y N -0.796 119.514 120.300 0.016 0.000 2.482 145 Y HA 0.463 5.012 4.550 -0.002 0.000 0.334 145 Y C -1.206 174.712 175.900 0.030 0.000 1.091 145 Y CA -0.792 57.350 58.100 0.070 0.000 1.027 145 Y CB 1.751 40.254 38.460 0.071 0.000 1.306 145 Y HN 0.570 nan 8.280 nan 0.000 0.446 146 N N 1.111 119.700 118.700 -0.185 0.000 2.447 146 N HA 0.385 5.123 4.740 -0.002 0.000 0.271 146 N C -1.107 174.176 175.510 -0.379 0.000 1.226 146 N CA -0.366 52.521 53.050 -0.271 0.000 0.980 146 N CB 1.458 39.708 38.487 -0.395 0.000 1.206 146 N HN 0.470 nan 8.380 nan 0.000 0.558 147 S N -0.306 115.125 115.700 -0.448 0.000 2.480 147 S HA 0.422 4.891 4.470 -0.002 0.000 0.286 147 S C -0.742 173.532 174.600 -0.543 0.000 1.180 147 S CA -0.495 57.514 58.200 -0.319 0.000 1.075 147 S CB 0.411 63.534 63.200 -0.129 0.000 0.996 147 S HN 0.446 nan 8.310 nan 0.000 0.487 148 H N 0.681 119.734 119.070 -0.029 0.000 2.907 148 H HA 0.532 5.086 4.556 -0.002 0.000 0.361 148 H C -0.735 174.521 175.328 -0.121 0.000 1.194 148 H CA -1.064 54.940 56.048 -0.073 0.000 1.152 148 H CB 1.021 30.725 29.762 -0.096 0.000 1.867 148 H HN 0.381 nan 8.280 nan 0.000 0.561 149 N N 0.576 119.264 118.700 -0.021 0.000 2.392 149 N HA 0.304 5.043 4.740 -0.002 0.000 0.283 149 N C -1.240 174.010 175.510 -0.434 0.000 1.003 149 N CA -0.490 52.414 53.050 -0.244 0.000 0.892 149 N CB 2.412 40.633 38.487 -0.444 0.000 1.193 149 N HN 0.177 nan 8.380 nan 0.000 0.487 150 V N 3.569 123.186 119.914 -0.495 0.000 2.328 150 V HA 0.297 4.416 4.120 -0.002 0.000 0.278 150 V C -0.752 175.104 176.094 -0.396 0.000 1.021 150 V CA -0.624 61.378 62.300 -0.498 0.000 0.838 150 V CB -0.169 31.280 31.823 -0.623 0.000 0.999 150 V HN 0.462 nan 8.190 nan 0.000 0.447 151 Y N 5.246 125.585 120.300 0.064 0.000 2.327 151 Y HA 0.601 5.150 4.550 -0.002 0.000 0.336 151 Y C 0.323 176.222 175.900 -0.002 0.000 1.035 151 Y CA -0.478 57.642 58.100 0.033 0.000 1.165 151 Y CB 1.050 39.524 38.460 0.023 0.000 1.181 151 Y HN 0.444 nan 8.280 nan 0.000 0.494 152 I N 4.916 125.480 120.570 -0.009 0.000 2.474 152 I HA 0.520 4.689 4.170 -0.002 0.000 0.294 152 I C -0.507 175.582 176.117 -0.046 0.000 1.005 152 I CA -0.648 60.597 61.300 -0.091 0.000 1.113 152 I CB 1.570 39.381 38.000 -0.315 0.000 1.289 152 I HN 0.503 nan 8.210 nan 0.000 0.436 153 M N 3.983 123.575 119.600 -0.014 0.000 2.550 153 M HA 0.615 5.093 4.480 -0.002 0.000 0.292 153 M C -0.521 175.762 176.300 -0.027 0.000 1.221 153 M CA -0.713 54.594 55.300 0.011 0.000 0.873 153 M CB 2.328 34.943 32.600 0.024 0.000 1.727 153 M HN 0.607 nan 8.290 nan 0.000 0.459 154 A N 0.770 123.587 122.820 -0.004 0.000 2.386 154 A HA 0.381 4.699 4.320 -0.002 0.000 0.248 154 A C -0.587 176.971 177.584 -0.044 0.000 1.082 154 A CA 0.040 52.055 52.037 -0.036 0.000 0.789 154 A CB 0.156 19.161 19.000 0.010 0.000 1.025 154 A HN 0.786 nan 8.150 nan 0.000 0.490 155 D N 0.960 121.317 120.400 -0.072 0.000 2.400 155 D HA 0.231 4.869 4.640 -0.002 0.000 0.272 155 D C 0.749 177.030 176.300 -0.032 0.000 1.220 155 D CA -0.308 53.662 54.000 -0.050 0.000 0.897 155 D CB 0.341 41.099 40.800 -0.072 0.000 1.134 155 D HN 0.537 nan 8.370 nan 0.000 0.507 156 K N 0.745 121.140 120.400 -0.009 0.000 2.063 156 K HA -0.182 4.136 4.320 -0.002 0.000 0.208 156 K C 1.696 178.301 176.600 0.008 0.000 1.048 156 K CA 1.141 57.431 56.287 0.005 0.000 0.928 156 K CB 0.234 32.740 32.500 0.011 0.000 0.713 156 K HN 0.453 nan 8.250 nan 0.000 0.442 157 Q N 0.624 120.427 119.800 0.005 0.000 2.197 157 Q HA -0.173 4.165 4.340 -0.002 0.000 0.207 157 Q C 1.104 177.112 176.000 0.012 0.000 0.984 157 Q CA 1.446 57.254 55.803 0.009 0.000 0.869 157 Q CB -0.010 28.732 28.738 0.006 0.000 0.906 157 Q HN 0.298 nan 8.270 nan 0.000 0.426 158 K N -0.421 119.984 120.400 0.008 0.000 2.413 158 K HA 0.097 4.416 4.320 -0.002 0.000 0.204 158 K C -0.100 176.519 176.600 0.032 0.000 1.041 158 K CA -0.100 56.198 56.287 0.018 0.000 1.082 158 K CB 0.595 33.102 32.500 0.010 0.000 0.871 158 K HN 0.028 nan 8.250 nan 0.000 0.535 159 N N 0.989 119.706 118.700 0.029 0.000 2.740 159 N HA -0.168 4.570 4.740 -0.002 0.000 0.248 159 N C -0.494 175.068 175.510 0.086 0.000 1.062 159 N CA 1.047 54.133 53.050 0.060 0.000 0.704 159 N CB -0.955 37.579 38.487 0.078 0.000 0.968 159 N HN 0.506 nan 8.380 nan 0.000 0.547 160 G N -0.979 107.796 108.800 -0.042 0.000 3.003 160 G HA2 0.760 4.719 3.960 -0.002 0.000 0.243 160 G HA3 0.760 4.719 3.960 -0.002 0.000 0.243 160 G C -0.593 174.021 174.900 -0.478 0.000 1.176 160 G CA -0.256 44.670 45.100 -0.290 0.000 0.812 160 G HN 0.625 nan 8.290 nan 0.000 0.584 161 I N -2.979 117.207 120.570 -0.640 0.000 2.969 161 I HA 0.752 4.921 4.170 -0.002 0.000 0.307 161 I C -1.367 174.599 176.117 -0.252 0.000 1.149 161 I CA -1.227 59.796 61.300 -0.461 0.000 1.008 161 I CB 2.690 40.298 38.000 -0.654 0.000 1.232 161 I HN 0.074 nan 8.210 nan 0.000 0.435 162 K N 2.866 123.190 120.400 -0.128 0.000 2.270 162 K HA 0.771 5.089 4.320 -0.002 0.000 0.255 162 K C -1.429 175.180 176.600 0.015 0.000 0.936 162 K CA -0.748 55.522 56.287 -0.028 0.000 0.809 162 K CB 2.911 35.415 32.500 0.006 0.000 1.131 162 K HN 0.572 nan 8.250 nan 0.000 0.427 163 V N 3.273 123.233 119.914 0.077 0.000 2.841 163 V HA 0.465 4.583 4.120 -0.002 0.000 0.310 163 V C -0.561 175.623 176.094 0.149 0.000 1.090 163 V CA -1.077 61.312 62.300 0.150 0.000 0.930 163 V CB 2.188 34.150 31.823 0.232 0.000 1.014 163 V HN 0.938 nan 8.190 nan 0.000 0.425 164 N N 3.164 121.980 118.700 0.194 0.000 2.277 164 N HA 0.753 5.491 4.740 -0.002 0.000 0.286 164 N C -1.378 174.287 175.510 0.259 0.000 1.140 164 N CA -0.420 52.629 53.050 -0.002 0.000 0.799 164 N CB 3.391 41.794 38.487 -0.139 0.000 1.596 164 N HN 0.647 nan 8.380 nan 0.000 0.473 165 F N -1.970 117.912 119.950 -0.113 0.000 2.842 165 F HA 0.535 5.060 4.527 -0.002 0.000 0.319 165 F C -1.856 173.861 175.800 -0.138 0.000 1.159 165 F CA -1.067 56.897 58.000 -0.061 0.000 0.902 165 F CB 1.169 40.110 39.000 -0.098 0.000 1.311 165 F HN 0.294 nan 8.300 nan 0.000 0.453 166 K N 2.512 122.970 120.400 0.096 0.000 2.394 166 K HA 0.583 4.902 4.320 -0.002 0.000 0.260 166 K C -1.274 175.274 176.600 -0.087 0.000 0.967 166 K CA -0.734 55.534 56.287 -0.032 0.000 0.855 166 K CB 1.996 34.497 32.500 0.002 0.000 1.101 166 K HN 0.439 nan 8.250 nan 0.000 0.433 167 I N 3.212 123.631 120.570 -0.252 0.000 2.396 167 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 167 I C 0.267 176.196 176.117 -0.314 0.000 0.999 167 I CA -0.559 60.404 61.300 -0.562 0.000 1.310 167 I CB 1.225 38.864 38.000 -0.601 0.000 1.404 167 I HN 0.458 nan 8.210 nan 0.000 0.496 168 R N 5.526 125.964 120.500 -0.104 0.000 2.246 168 R HA 0.356 4.695 4.340 -0.002 0.000 0.332 168 R C -0.732 175.466 176.300 -0.171 0.000 0.974 168 R CA -0.654 55.407 56.100 -0.066 0.000 0.837 168 R CB 0.995 31.316 30.300 0.034 0.000 1.145 168 R HN 0.476 nan 8.270 nan 0.000 0.467 169 H N 2.341 121.423 119.070 0.021 0.000 2.556 169 H HA 0.178 4.733 4.556 -0.002 0.000 0.310 169 H C -0.121 175.225 175.328 0.031 0.000 1.057 169 H CA -0.704 55.353 56.048 0.014 0.000 1.264 169 H CB 0.973 30.788 29.762 0.089 0.000 1.404 169 H HN 0.357 nan 8.280 nan 0.000 0.462 170 N N 3.671 122.452 118.700 0.135 0.000 2.483 170 N HA 0.057 4.796 4.740 -0.002 0.000 0.264 170 N C 0.440 176.012 175.510 0.103 0.000 1.197 170 N CA 0.191 53.298 53.050 0.095 0.000 0.927 170 N CB 1.138 39.667 38.487 0.071 0.000 1.065 170 N HN 0.482 nan 8.380 nan 0.000 0.461 171 I N 1.363 121.982 120.570 0.082 0.000 2.488 171 I HA 0.069 4.237 4.170 -0.002 0.000 0.299 171 I C 1.632 177.784 176.117 0.060 0.000 0.984 171 I CA -0.508 60.833 61.300 0.069 0.000 1.250 171 I CB 1.107 39.142 38.000 0.059 0.000 1.389 171 I HN 0.444 nan 8.210 nan 0.000 0.488 172 E N 2.281 122.514 120.200 0.057 0.000 2.209 172 E HA -0.247 4.101 4.350 -0.002 0.000 0.196 172 E C 0.820 177.445 176.600 0.041 0.000 0.993 172 E CA 1.391 57.823 56.400 0.052 0.000 0.819 172 E CB -0.129 29.600 29.700 0.050 0.000 0.745 172 E HN 0.715 nan 8.360 nan 0.000 0.477 173 D N -0.741 119.682 120.400 0.037 0.000 2.349 173 D HA 0.001 4.640 4.640 -0.002 0.000 0.224 173 D C 1.277 177.594 176.300 0.030 0.000 1.029 173 D CA 0.790 54.808 54.000 0.030 0.000 0.879 173 D CB 0.270 41.086 40.800 0.027 0.000 0.906 173 D HN 0.232 nan 8.370 nan 0.000 0.528 174 G N -0.953 107.868 108.800 0.034 0.000 2.213 174 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.236 174 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.236 174 G C 0.475 175.393 174.900 0.031 0.000 0.991 174 G CA 0.310 45.428 45.100 0.031 0.000 0.629 174 G HN 0.605 nan 8.290 nan 0.000 0.517 175 S N -1.302 114.418 115.700 0.034 0.000 2.598 175 S HA 0.748 5.217 4.470 -0.002 0.000 0.267 175 S C 0.156 174.784 174.600 0.046 0.000 1.189 175 S CA 0.427 58.648 58.200 0.035 0.000 1.010 175 S CB 1.509 64.729 63.200 0.034 0.000 1.084 175 S HN 1.574 nan 8.310 nan 0.000 0.541 176 V N 1.524 121.467 119.914 0.049 0.000 2.760 176 V HA 0.639 4.757 4.120 -0.002 0.000 0.309 176 V C -1.517 174.627 176.094 0.083 0.000 1.077 176 V CA -0.586 61.753 62.300 0.064 0.000 0.910 176 V CB 1.919 33.769 31.823 0.044 0.000 1.008 176 V HN 0.910 nan 8.190 nan 0.000 0.424 177 Q N 4.822 124.699 119.800 0.129 0.000 2.372 177 Q HA 0.528 4.866 4.340 -0.002 0.000 0.259 177 Q C -1.131 174.982 176.000 0.188 0.000 0.993 177 Q CA -0.263 55.645 55.803 0.175 0.000 0.854 177 Q CB 1.444 30.320 28.738 0.231 0.000 1.231 177 Q HN 0.875 nan 8.270 nan 0.000 0.462 178 L N 3.292 124.587 121.223 0.121 0.000 2.397 178 L HA 0.736 5.075 4.340 -0.002 0.000 0.271 178 L C -0.997 175.897 176.870 0.041 0.000 1.148 178 L CA 0.267 55.141 54.840 0.056 0.000 0.825 178 L CB 1.111 43.186 42.059 0.027 0.000 1.117 178 L HN 0.729 nan 8.230 nan 0.000 0.456 179 A N 4.485 127.264 122.820 -0.068 0.000 2.466 179 A HA 0.418 4.736 4.320 -0.002 0.000 0.291 179 A C -1.003 176.496 177.584 -0.143 0.000 1.234 179 A CA -0.716 51.154 52.037 -0.278 0.000 0.752 179 A CB 0.055 18.833 19.000 -0.370 0.000 1.153 179 A HN 0.722 nan 8.150 nan 0.000 0.458 180 D N 2.078 122.406 120.400 -0.119 0.000 2.317 180 D HA 0.253 4.892 4.640 -0.002 0.000 0.252 180 D C -0.657 175.558 176.300 -0.141 0.000 1.174 180 D CA 0.680 54.640 54.000 -0.067 0.000 0.866 180 D CB 0.724 41.576 40.800 0.087 0.000 1.127 180 D HN 0.554 nan 8.370 nan 0.000 0.467 181 H N 1.611 120.319 119.070 -0.604 0.000 2.476 181 H HA 0.291 4.845 4.556 -0.002 0.000 0.328 181 H C -0.780 174.108 175.328 -0.733 0.000 1.073 181 H CA -0.213 55.407 56.048 -0.712 0.000 1.229 181 H CB 0.532 29.420 29.762 -1.457 0.000 1.432 181 H HN 0.293 nan 8.280 nan 0.000 0.477 182 Y N 1.521 121.748 120.300 -0.122 0.000 2.350 182 Y HA 0.345 4.893 4.550 -0.002 0.000 0.338 182 Y C 0.022 175.913 175.900 -0.015 0.000 0.961 182 Y CA -0.655 57.429 58.100 -0.028 0.000 1.100 182 Y CB 1.794 40.284 38.460 0.050 0.000 1.179 182 Y HN 0.552 nan 8.280 nan 0.000 0.454 183 Q N 2.919 122.797 119.800 0.131 0.000 2.379 183 Q HA 0.592 4.931 4.340 -0.002 0.000 0.278 183 Q C -1.941 174.122 176.000 0.105 0.000 1.068 183 Q CA -0.906 54.974 55.803 0.129 0.000 0.816 183 Q CB 2.335 31.181 28.738 0.179 0.000 1.387 183 Q HN 0.790 nan 8.270 nan 0.000 0.413 184 Q N 1.984 121.835 119.800 0.086 0.000 2.331 184 Q HA 0.528 4.866 4.340 -0.002 0.000 0.272 184 Q C -1.597 174.422 176.000 0.031 0.000 1.062 184 Q CA -0.902 54.920 55.803 0.032 0.000 0.806 184 Q CB 2.271 31.029 28.738 0.034 0.000 1.312 184 Q HN 0.534 nan 8.270 nan 0.000 0.431 185 N N 0.733 119.388 118.700 -0.075 0.000 2.258 185 N HA 0.584 5.323 4.740 -0.002 0.000 0.299 185 N C -1.557 173.906 175.510 -0.078 0.000 1.047 185 N CA -0.530 52.487 53.050 -0.055 0.000 0.814 185 N CB 2.173 40.510 38.487 -0.250 0.000 1.413 185 N HN 0.602 nan 8.380 nan 0.000 0.478 186 T N -1.588 113.060 114.554 0.158 0.000 2.912 186 T HA 0.602 4.951 4.350 -0.002 0.000 0.299 186 T C -3.073 171.838 174.700 0.352 0.000 1.052 186 T CA -2.096 60.127 62.100 0.204 0.000 0.996 186 T CB 2.277 71.221 68.868 0.127 0.000 1.070 186 T HN 0.144 nan 8.240 nan 0.000 0.465 187 P HA 0.296 nan 4.420 nan 0.000 0.271 187 P C 0.492 177.903 177.300 0.185 0.000 1.218 187 P CA -0.476 62.787 63.100 0.271 0.000 0.780 187 P CB 1.173 32.981 31.700 0.180 0.000 0.901 188 I N 0.756 121.420 120.570 0.157 0.000 2.585 188 I HA 0.030 4.199 4.170 -0.002 0.000 0.254 188 I C 1.704 177.868 176.117 0.078 0.000 1.129 188 I CA 0.749 62.114 61.300 0.109 0.000 1.455 188 I CB -0.520 37.535 38.000 0.091 0.000 1.111 188 I HN 0.431 nan 8.210 nan 0.000 0.433 189 G N -0.196 108.645 108.800 0.069 0.000 2.621 189 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.271 189 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.271 189 G C -0.071 174.857 174.900 0.047 0.000 1.236 189 G CA -0.036 45.093 45.100 0.048 0.000 0.958 189 G HN 0.098 nan 8.290 nan 0.000 0.512 190 D N -1.325 119.095 120.400 0.034 0.000 2.369 190 D HA 0.171 4.809 4.640 -0.002 0.000 0.211 190 D C 1.592 177.906 176.300 0.023 0.000 1.077 190 D CA 0.255 54.274 54.000 0.031 0.000 0.842 190 D CB -0.126 40.690 40.800 0.026 0.000 0.947 190 D HN 0.464 nan 8.370 nan 0.000 0.509 191 G N 1.075 109.885 108.800 0.016 0.000 2.716 191 G HA2 0.281 4.240 3.960 -0.002 0.000 0.251 191 G HA3 0.281 4.240 3.960 -0.002 0.000 0.251 191 G C -2.069 172.833 174.900 0.003 0.000 1.224 191 G CA -0.723 44.379 45.100 0.005 0.000 0.891 191 G HN 0.099 nan 8.290 nan 0.000 0.561 192 P HA 0.392 nan 4.420 nan 0.000 0.277 192 P C -0.342 176.940 177.300 -0.030 0.000 1.240 192 P CA -0.258 62.837 63.100 -0.008 0.000 0.798 192 P CB 1.570 33.263 31.700 -0.012 0.000 0.979 193 V N -0.503 119.400 119.914 -0.019 0.000 3.126 193 V HA 0.528 4.646 4.120 -0.002 0.000 0.314 193 V C -0.318 175.763 176.094 -0.021 0.000 1.138 193 V CA -1.328 60.934 62.300 -0.064 0.000 1.034 193 V CB 1.679 33.459 31.823 -0.071 0.000 1.075 193 V HN 0.283 nan 8.190 nan 0.000 0.442 194 L N 2.556 123.748 121.223 -0.053 0.000 2.278 194 L HA 0.457 4.796 4.340 -0.002 0.000 0.287 194 L C -0.485 176.431 176.870 0.077 0.000 1.072 194 L CA -0.219 54.603 54.840 -0.029 0.000 0.819 194 L CB 0.868 42.860 42.059 -0.112 0.000 1.176 194 L HN 0.494 nan 8.230 nan 0.000 0.435 195 L N 6.611 127.876 121.223 0.070 0.000 2.265 195 L HA 0.439 4.777 4.340 -0.002 0.000 0.288 195 L C -1.857 175.076 176.870 0.106 0.000 1.058 195 L CA -1.659 53.233 54.840 0.086 0.000 0.809 195 L CB 0.967 43.061 42.059 0.059 0.000 1.179 195 L HN 0.409 nan 8.230 nan 0.000 0.429 196 P HA 0.261 nan 4.420 nan 0.000 0.282 196 P C -1.086 176.365 177.300 0.252 0.000 1.259 196 P CA -0.649 62.634 63.100 0.304 0.000 0.826 196 P CB 1.508 33.418 31.700 0.350 0.000 1.064 197 D N 0.609 121.152 120.400 0.239 0.000 2.358 197 D HA 0.134 4.772 4.640 -0.002 0.000 0.244 197 D C 0.242 176.610 176.300 0.115 0.000 1.163 197 D CA 0.114 54.157 54.000 0.072 0.000 0.945 197 D CB 0.173 40.929 40.800 -0.073 0.000 1.152 197 D HN 0.250 nan 8.370 nan 0.000 0.451 198 N N 1.605 120.367 118.700 0.103 0.000 2.412 198 N HA 0.053 4.791 4.740 -0.002 0.000 0.258 198 N C 0.116 175.753 175.510 0.212 0.000 1.236 198 N CA 0.545 53.678 53.050 0.139 0.000 0.882 198 N CB 0.188 38.737 38.487 0.103 0.000 1.066 198 N HN 0.458 nan 8.380 nan 0.000 0.465 199 H N -0.742 118.383 119.070 0.092 0.000 2.883 199 H HA 0.401 4.956 4.556 -0.002 0.000 0.277 199 H C -1.342 174.099 175.328 0.188 0.000 1.451 199 H CA -0.831 55.276 56.048 0.097 0.000 1.157 199 H CB 0.653 30.378 29.762 -0.061 0.000 1.851 199 H HN 0.497 nan 8.280 nan 0.000 0.566 200 Y N -0.413 119.830 120.300 -0.095 0.000 2.644 200 Y HA 0.708 5.256 4.550 -0.002 0.000 0.338 200 Y C -1.832 173.938 175.900 -0.216 0.000 1.119 200 Y CA -1.524 56.391 58.100 -0.309 0.000 1.060 200 Y CB 1.362 39.511 38.460 -0.519 0.000 1.294 200 Y HN 0.551 nan 8.280 nan 0.000 0.472 201 L N 2.402 123.510 121.223 -0.191 0.000 2.322 201 L HA 0.568 4.906 4.340 -0.002 0.000 0.281 201 L C -0.195 176.612 176.870 -0.106 0.000 1.014 201 L CA -1.007 53.700 54.840 -0.222 0.000 0.815 201 L CB 2.038 43.980 42.059 -0.196 0.000 1.247 201 L HN 0.799 nan 8.230 nan 0.000 0.421 202 S N 1.746 117.388 115.700 -0.097 0.000 2.438 202 S HA 0.567 5.036 4.470 -0.002 0.000 0.293 202 S C -0.137 174.454 174.600 -0.016 0.000 1.141 202 S CA -0.496 57.708 58.200 0.007 0.000 1.080 202 S CB 0.622 63.843 63.200 0.036 0.000 0.978 202 S HN 0.702 nan 8.310 nan 0.000 0.479 203 T N 2.178 116.732 114.554 -0.001 0.000 2.932 203 T HA 0.756 5.105 4.350 -0.002 0.000 0.289 203 T C -0.966 173.776 174.700 0.071 0.000 1.039 203 T CA -0.838 61.280 62.100 0.031 0.000 1.024 203 T CB 1.559 70.441 68.868 0.023 0.000 1.090 203 T HN 0.770 nan 8.240 nan 0.000 0.496 204 Q N 0.415 120.284 119.800 0.114 0.000 2.353 204 Q HA 0.682 5.020 4.340 -0.002 0.000 0.275 204 Q C -1.828 174.265 176.000 0.155 0.000 1.029 204 Q CA -0.959 54.926 55.803 0.136 0.000 0.848 204 Q CB 1.939 30.756 28.738 0.131 0.000 1.390 204 Q HN 0.614 nan 8.270 nan 0.000 0.401 205 S N 0.510 116.305 115.700 0.158 0.000 2.546 205 S HA 0.914 5.382 4.470 -0.002 0.000 0.274 205 S C -1.500 173.158 174.600 0.096 0.000 1.121 205 S CA -0.516 57.732 58.200 0.080 0.000 0.887 205 S CB 1.927 65.089 63.200 -0.063 0.000 1.094 205 S HN 0.844 nan 8.310 nan 0.000 0.474 206 A N 2.688 125.535 122.820 0.044 0.000 2.356 206 A HA 0.816 5.135 4.320 -0.002 0.000 0.310 206 A C -1.087 176.484 177.584 -0.020 0.000 1.075 206 A CA -0.641 51.420 52.037 0.039 0.000 0.746 206 A CB 0.608 19.649 19.000 0.068 0.000 1.221 206 A HN 0.742 nan 8.150 nan 0.000 0.443 207 L N 2.267 123.444 121.223 -0.078 0.000 2.325 207 L HA 0.778 5.117 4.340 -0.002 0.000 0.278 207 L C 0.472 177.321 176.870 -0.034 0.000 1.023 207 L CA -0.447 54.278 54.840 -0.192 0.000 0.811 207 L CB 1.853 43.531 42.059 -0.634 0.000 1.249 207 L HN 0.920 nan 8.230 nan 0.000 0.431 208 S N 1.294 117.065 115.700 0.118 0.000 2.776 208 S HA 0.700 5.169 4.470 -0.002 0.000 0.292 208 S C -1.309 173.422 174.600 0.218 0.000 1.187 208 S CA -1.123 57.213 58.200 0.226 0.000 0.834 208 S CB 2.570 65.837 63.200 0.111 0.000 1.199 208 S HN 0.388 nan 8.310 nan 0.000 0.514 209 K N 0.893 121.372 120.400 0.132 0.000 2.375 209 K HA 0.486 4.804 4.320 -0.002 0.000 0.249 209 K C -1.720 175.002 176.600 0.204 0.000 0.942 209 K CA -0.523 55.832 56.287 0.113 0.000 0.806 209 K CB 1.824 34.312 32.500 -0.019 0.000 1.227 209 K HN 0.799 nan 8.250 nan 0.000 0.430 210 D N 3.628 124.254 120.400 0.378 0.000 2.339 210 D HA 0.118 4.757 4.640 -0.002 0.000 0.241 210 D C -1.325 175.000 176.300 0.041 0.000 1.183 210 D CA -2.042 52.002 54.000 0.075 0.000 0.859 210 D CB 1.186 41.908 40.800 -0.129 0.000 1.067 210 D HN 0.101 nan 8.370 nan 0.000 0.484 211 P HA -0.132 nan 4.420 nan 0.000 0.219 211 P C 0.321 177.612 177.300 -0.014 0.000 1.146 211 P CA 0.828 63.935 63.100 0.012 0.000 0.808 211 P CB 0.454 32.158 31.700 0.007 0.000 0.779 212 N N -0.356 118.316 118.700 -0.046 0.000 2.280 212 N HA 0.022 4.761 4.740 -0.002 0.000 0.192 212 N C 0.250 175.701 175.510 -0.099 0.000 1.109 212 N CA 0.204 53.218 53.050 -0.059 0.000 0.855 212 N CB 0.220 38.674 38.487 -0.056 0.000 0.974 212 N HN 0.229 nan 8.380 nan 0.000 0.482 213 E N 1.399 121.500 120.200 -0.165 0.000 2.115 213 E HA 0.171 4.519 4.350 -0.002 0.000 0.282 213 E C 0.509 177.028 176.600 -0.135 0.000 0.987 213 E CA -0.240 55.995 56.400 -0.275 0.000 0.797 213 E CB 0.673 29.919 29.700 -0.756 0.000 1.086 213 E HN -0.216 nan 8.360 nan 0.000 0.397 214 K N 3.372 123.732 120.400 -0.067 0.000 2.379 214 K HA 0.171 4.490 4.320 -0.002 0.000 0.194 214 K C 0.233 176.861 176.600 0.047 0.000 1.031 214 K CA 0.145 56.434 56.287 0.004 0.000 1.037 214 K CB 0.242 32.741 32.500 -0.002 0.000 0.824 214 K HN 0.399 nan 8.250 nan 0.000 0.516 215 R N 1.515 122.038 120.500 0.038 0.000 2.615 215 R HA 0.063 4.402 4.340 -0.002 0.000 0.270 215 R C -0.042 176.400 176.300 0.237 0.000 1.081 215 R CA -0.473 55.689 56.100 0.103 0.000 1.154 215 R CB 0.334 30.680 30.300 0.076 0.000 1.063 215 R HN -0.075 nan 8.270 nan 0.000 0.519 216 D N 1.952 122.510 120.400 0.265 0.000 2.383 216 D HA 0.019 4.657 4.640 -0.002 0.000 0.252 216 D C -0.476 176.135 176.300 0.519 0.000 1.166 216 D CA 0.619 54.846 54.000 0.379 0.000 0.879 216 D CB 0.359 41.370 40.800 0.352 0.000 1.164 216 D HN 0.529 nan 8.370 nan 0.000 0.462 217 H N 1.460 120.579 119.070 0.082 0.000 2.948 217 H HA 0.532 5.087 4.556 -0.002 0.000 0.315 217 H C -1.612 173.108 175.328 -1.014 0.000 1.360 217 H CA -1.127 54.687 56.048 -0.390 0.000 1.125 217 H CB 0.953 30.607 29.762 -0.180 0.000 1.844 217 H HN 0.422 nan 8.280 nan 0.000 0.529 218 M N 2.047 121.071 119.600 -0.961 0.000 2.322 218 M HA 0.455 4.933 4.480 -0.002 0.000 0.286 218 M C -2.130 174.120 176.300 -0.083 0.000 1.111 218 M CA -0.736 54.200 55.300 -0.607 0.000 0.941 218 M CB 2.142 34.336 32.600 -0.676 0.000 1.671 218 M HN 0.380 nan 8.290 nan 0.000 0.470 219 V N 5.056 124.979 119.914 0.015 0.000 2.435 219 V HA 0.619 4.738 4.120 -0.002 0.000 0.290 219 V C -0.962 175.157 176.094 0.042 0.000 1.030 219 V CA -0.711 61.609 62.300 0.034 0.000 0.881 219 V CB 1.612 33.462 31.823 0.045 0.000 0.983 219 V HN 0.768 nan 8.190 nan 0.000 0.445 220 L N 6.155 127.402 121.223 0.041 0.000 2.385 220 L HA 0.774 5.113 4.340 -0.002 0.000 0.273 220 L C -1.222 175.622 176.870 -0.042 0.000 0.990 220 L CA -0.463 54.397 54.840 0.034 0.000 0.821 220 L CB 1.729 43.897 42.059 0.182 0.000 1.279 220 L HN 0.612 nan 8.230 nan 0.000 0.412 221 L N 4.421 125.604 121.223 -0.066 0.000 2.376 221 L HA 0.683 5.022 4.340 -0.002 0.000 0.275 221 L C -1.058 175.701 176.870 -0.184 0.000 0.987 221 L CA 0.136 54.891 54.840 -0.141 0.000 0.828 221 L CB 1.544 43.568 42.059 -0.058 0.000 1.249 221 L HN 0.825 nan 8.230 nan 0.000 0.409 222 E N 3.788 123.768 120.200 -0.366 0.000 2.314 222 E HA 0.564 4.913 4.350 -0.002 0.000 0.272 222 E C -1.947 174.314 176.600 -0.566 0.000 0.884 222 E CA -0.615 55.609 56.400 -0.293 0.000 0.753 222 E CB 1.589 31.197 29.700 -0.154 0.000 1.213 222 E HN 0.508 nan 8.360 nan 0.000 0.432 223 F N 2.112 122.071 119.950 0.015 0.000 2.547 223 F HA 0.521 5.046 4.527 -0.002 0.000 0.316 223 F C -0.732 175.071 175.800 0.005 0.000 1.121 223 F CA -0.704 57.309 58.000 0.022 0.000 0.911 223 F CB 2.098 41.113 39.000 0.025 0.000 1.179 223 F HN 0.131 nan 8.300 nan 0.000 0.443 224 V N 2.007 122.011 119.914 0.151 0.000 2.686 224 V HA 0.645 4.764 4.120 -0.002 0.000 0.306 224 V C -0.731 175.369 176.094 0.010 0.000 1.065 224 V CA -0.636 61.691 62.300 0.045 0.000 0.894 224 V CB 2.329 34.141 31.823 -0.018 0.000 1.004 224 V HN 0.798 nan 8.190 nan 0.000 0.424 225 T N 3.318 117.839 114.554 -0.056 0.000 2.886 225 T HA 0.726 5.074 4.350 -0.002 0.000 0.292 225 T C 0.005 174.541 174.700 -0.273 0.000 1.012 225 T CA -0.291 61.732 62.100 -0.128 0.000 0.982 225 T CB 1.843 70.663 68.868 -0.079 0.000 1.018 225 T HN 0.989 nan 8.240 nan 0.000 0.451 226 A N 2.124 124.678 122.820 -0.444 0.000 2.371 226 A HA 0.891 5.210 4.320 -0.002 0.000 0.257 226 A C 0.328 177.622 177.584 -0.483 0.000 1.089 226 A CA -0.163 51.515 52.037 -0.598 0.000 0.794 226 A CB 0.113 18.384 19.000 -1.216 0.000 1.029 226 A HN 1.258 nan 8.150 nan 0.000 0.488 227 A N -0.265 122.198 122.820 -0.595 0.000 2.524 227 A HA 0.796 5.115 4.320 -0.002 0.000 0.303 227 A C 0.657 177.897 177.584 -0.573 0.000 1.195 227 A CA -0.006 51.686 52.037 -0.576 0.000 0.651 227 A CB -0.069 18.533 19.000 -0.663 0.000 1.323 227 A HN 2.625 nan 8.150 nan 0.000 0.479 228 G N -1.507 107.155 108.800 -0.229 0.000 2.176 228 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.232 228 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.232 228 G C -0.110 174.857 174.900 0.113 0.000 0.986 228 G CA 0.329 45.515 45.100 0.143 0.000 0.643 228 G HN 1.200 nan 8.290 nan 0.000 0.522 229 I N 1.734 122.340 120.570 0.061 0.000 2.534 229 I HA 0.512 4.680 4.170 -0.002 0.000 0.288 229 I C 0.477 176.734 176.117 0.233 0.000 1.077 229 I CA -0.349 61.007 61.300 0.093 0.000 1.051 229 I CB 2.286 40.280 38.000 -0.010 0.000 1.234 229 I HN 0.244 nan 8.210 nan 0.000 0.425 230 T N 0.000 114.646 114.554 0.154 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.133 62.100 0.056 0.000 1.349 230 T CB 0.000 68.869 68.868 0.002 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658