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 2brb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.515 177.584 -0.115 0.000 1.274 2 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 2 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 3 V N 2.592 122.437 119.914 -0.116 0.000 2.450 3 V HA 0.160 4.113 4.120 -0.279 0.000 0.281 3 V C -1.075 174.885 176.094 -0.224 0.000 1.019 3 V CA 0.003 62.211 62.300 -0.152 0.000 1.062 3 V CB 0.442 32.197 31.823 -0.114 0.000 0.979 3 V HN 0.362 nan 8.190 nan 0.000 0.477 4 P HA -0.021 nan 4.420 nan 0.000 0.218 4 P C 0.631 177.569 177.300 -0.602 0.000 1.149 4 P CA 1.409 64.130 63.100 -0.631 0.000 0.817 4 P CB 0.076 31.116 31.700 -1.100 0.000 0.785 5 F N -2.682 117.221 119.950 -0.078 0.000 2.735 5 F HA 0.217 4.572 4.527 -0.287 0.000 0.304 5 F C 1.606 177.313 175.800 -0.154 0.000 1.119 5 F CA -0.344 57.596 58.000 -0.099 0.000 1.280 5 F CB 0.053 38.997 39.000 -0.095 0.000 0.994 5 F HN -0.314 nan 8.300 nan 0.000 0.520 6 V N 0.226 120.107 119.914 -0.054 0.000 2.871 6 V HA -0.090 3.862 4.120 -0.279 0.000 0.256 6 V C 1.894 177.857 176.094 -0.217 0.000 1.082 6 V CA 1.787 63.995 62.300 -0.153 0.000 1.105 6 V CB -0.039 31.708 31.823 -0.126 0.000 0.713 6 V HN 0.315 nan 8.190 nan 0.000 0.473 7 E N -0.363 119.789 120.200 -0.080 0.000 2.442 7 E HA 0.015 4.198 4.350 -0.279 0.000 0.195 7 E C -0.032 176.626 176.600 0.097 0.000 1.030 7 E CA 0.001 56.422 56.400 0.035 0.000 0.869 7 E CB 0.125 29.860 29.700 0.059 0.000 0.857 7 E HN 0.591 nan 8.360 nan 0.000 0.505 8 D N -0.188 120.192 120.400 -0.033 0.000 2.308 8 D HA 0.090 4.562 4.640 -0.279 0.000 0.251 8 D C -0.547 175.696 176.300 -0.095 0.000 1.127 8 D CA 0.271 54.278 54.000 0.012 0.000 0.876 8 D CB 0.601 41.396 40.800 -0.008 0.000 1.176 8 D HN -0.002 nan 8.370 nan 0.000 0.446 9 W N 1.768 123.075 121.300 0.012 0.000 2.839 9 W HA 0.176 4.671 4.660 -0.275 0.000 0.334 9 W C -0.799 175.722 176.519 0.002 0.000 1.064 9 W CA -0.582 56.777 57.345 0.023 0.000 1.236 9 W CB 1.939 31.454 29.460 0.091 0.000 1.405 9 W HN 0.174 nan 8.180 nan 0.000 0.478 10 D N 3.484 123.985 120.400 0.169 0.000 2.232 10 D HA 0.212 4.684 4.640 -0.279 0.000 0.242 10 D C -0.323 176.036 176.300 0.099 0.000 1.093 10 D CA -0.483 53.571 54.000 0.089 0.000 0.845 10 D CB 2.319 43.129 40.800 0.017 0.000 1.124 10 D HN 0.001 nan 8.370 nan 0.000 0.467 11 L N 3.722 124.986 121.223 0.068 0.000 2.385 11 L HA 0.027 4.199 4.340 -0.279 0.000 0.285 11 L C 1.307 178.191 176.870 0.022 0.000 1.125 11 L CA 0.125 54.991 54.840 0.043 0.000 0.890 11 L CB 0.912 42.993 42.059 0.037 0.000 1.251 11 L HN 0.258 nan 8.230 nan 0.000 0.445 12 V N 2.693 122.613 119.914 0.010 0.000 2.273 12 V HA -0.054 3.899 4.120 -0.279 0.000 0.242 12 V C 0.691 176.785 176.094 0.000 0.000 1.035 12 V CA 1.169 63.468 62.300 -0.001 0.000 1.013 12 V CB -0.437 31.377 31.823 -0.016 0.000 0.652 12 V HN 0.912 nan 8.190 nan 0.000 0.452 13 Q N -1.338 118.459 119.800 -0.004 0.000 2.418 13 Q HA 0.425 4.597 4.340 -0.279 0.000 0.282 13 Q C -0.721 175.286 176.000 0.011 0.000 1.044 13 Q CA -0.546 55.261 55.803 0.006 0.000 0.813 13 Q CB 1.758 30.502 28.738 0.010 0.000 1.428 13 Q HN 0.102 nan 8.270 nan 0.000 0.402 14 T N 1.119 115.684 114.554 0.019 0.000 2.851 14 T HA 0.212 4.395 4.350 -0.279 0.000 0.298 14 T C 0.298 175.021 174.700 0.037 0.000 0.977 14 T CA -0.305 61.810 62.100 0.025 0.000 1.126 14 T CB 0.295 69.176 68.868 0.021 0.000 0.916 14 T HN 0.517 nan 8.240 nan 0.000 0.529 15 L N 4.446 125.698 121.223 0.050 0.000 2.463 15 L HA 0.513 4.686 4.340 -0.279 0.000 0.219 15 L C 1.339 178.243 176.870 0.057 0.000 1.088 15 L CA 0.840 55.724 54.840 0.075 0.000 0.849 15 L CB -0.306 41.822 42.059 0.115 0.000 1.012 15 L HN 0.978 nan 8.230 nan 0.000 0.468 16 G N -0.593 108.231 108.800 0.040 0.000 2.378 16 G HA2 0.222 4.014 3.960 -0.279 0.000 0.302 16 G HA3 0.222 4.014 3.960 -0.279 0.000 0.302 16 G C -1.273 173.633 174.900 0.011 0.000 1.669 16 G CA -0.786 44.327 45.100 0.021 0.000 0.920 16 G HN -0.071 nan 8.290 nan 0.000 0.697 17 E N 0.458 120.651 120.200 -0.012 0.000 2.129 17 E HA 0.570 4.753 4.350 -0.279 0.000 0.268 17 E C 0.752 177.307 176.600 -0.076 0.000 0.900 17 E CA -0.291 56.091 56.400 -0.030 0.000 0.755 17 E CB 1.959 31.643 29.700 -0.028 0.000 1.117 17 E HN 0.680 nan 8.360 nan 0.000 0.410 18 G N 1.227 109.957 108.800 -0.117 0.000 2.782 18 G HA2 0.437 4.229 3.960 -0.279 0.000 0.201 18 G HA3 0.437 4.229 3.960 -0.279 0.000 0.201 18 G C 0.565 175.260 174.900 -0.341 0.000 1.374 18 G CA 0.168 45.108 45.100 -0.267 0.000 1.039 18 G HN 0.515 nan 8.290 nan 0.000 0.576 19 A N -1.399 121.052 122.820 -0.616 0.000 1.911 19 A HA 0.201 4.354 4.320 -0.279 0.000 0.212 19 A C 2.087 179.474 177.584 -0.330 0.000 1.189 19 A CA 1.469 53.240 52.037 -0.443 0.000 0.639 19 A CB -0.704 18.044 19.000 -0.420 0.000 0.839 19 A HN 0.664 nan 8.150 nan 0.000 0.449 20 Y N -0.900 119.381 120.300 -0.031 0.000 2.352 20 Y HA 0.344 4.728 4.550 -0.277 0.000 0.292 20 Y C 1.619 177.495 175.900 -0.039 0.000 1.136 20 Y CA 0.214 58.294 58.100 -0.034 0.000 1.227 20 Y CB -0.612 37.828 38.460 -0.034 0.000 0.991 20 Y HN 0.406 nan 8.280 nan 0.000 0.545 21 G N -0.013 108.832 108.800 0.075 0.000 2.492 21 G HA2 0.321 4.113 3.960 -0.279 0.000 0.065 21 G HA3 0.321 4.113 3.960 -0.279 0.000 0.065 21 G C -1.452 173.463 174.900 0.026 0.000 0.956 21 G CA -0.263 44.861 45.100 0.040 0.000 1.223 21 G HN 0.311 nan 8.290 nan 0.000 0.511 22 E N -1.054 119.174 120.200 0.046 0.000 2.390 22 E HA 0.654 4.837 4.350 -0.279 0.000 0.277 22 E C -1.613 175.017 176.600 0.051 0.000 0.939 22 E CA -1.046 55.376 56.400 0.038 0.000 0.769 22 E CB 2.733 32.444 29.700 0.019 0.000 1.251 22 E HN 0.488 nan 8.360 nan 0.000 0.450 23 V N 1.768 121.714 119.914 0.052 0.000 2.448 23 V HA 0.340 4.293 4.120 -0.279 0.000 0.295 23 V C -0.449 175.669 176.094 0.039 0.000 1.025 23 V CA -0.780 61.550 62.300 0.050 0.000 0.859 23 V CB 1.260 33.128 31.823 0.075 0.000 0.988 23 V HN 0.593 nan 8.190 nan 0.000 0.431 24 Q N 3.210 123.021 119.800 0.019 0.000 2.345 24 Q HA 0.518 4.690 4.340 -0.279 0.000 0.268 24 Q C -0.860 175.130 176.000 -0.017 0.000 1.054 24 Q CA -0.794 55.014 55.803 0.007 0.000 0.835 24 Q CB 3.267 32.010 28.738 0.008 0.000 1.339 24 Q HN 0.600 nan 8.270 nan 0.000 0.447 25 L N 1.850 123.052 121.223 -0.036 0.000 2.315 25 L HA 0.392 4.564 4.340 -0.279 0.000 0.283 25 L C -0.642 176.188 176.870 -0.066 0.000 1.089 25 L CA -0.116 54.652 54.840 -0.120 0.000 0.833 25 L CB 0.549 42.492 42.059 -0.194 0.000 1.170 25 L HN 0.669 nan 8.230 nan 0.000 0.442 26 A N 5.593 128.391 122.820 -0.038 0.000 2.288 26 A HA 0.655 4.807 4.320 -0.279 0.000 0.320 26 A C -0.861 176.880 177.584 0.262 0.000 1.217 26 A CA -0.458 51.649 52.037 0.117 0.000 0.840 26 A CB 1.501 20.544 19.000 0.070 0.000 1.179 26 A HN 0.473 nan 8.150 nan 0.000 0.504 27 V N 3.957 124.032 119.914 0.268 0.000 2.448 27 V HA 0.245 4.198 4.120 -0.279 0.000 0.295 27 V C 0.352 176.440 176.094 -0.010 0.000 1.025 27 V CA -1.023 61.369 62.300 0.153 0.000 0.859 27 V CB 1.686 33.522 31.823 0.022 0.000 0.988 27 V HN 0.992 nan 8.190 nan 0.000 0.431 28 N N 3.519 122.041 118.700 -0.297 0.000 2.454 28 N HA 0.070 4.643 4.740 -0.279 0.000 0.254 28 N C 1.199 176.461 175.510 -0.413 0.000 1.228 28 N CA 0.024 52.584 53.050 -0.818 0.000 0.900 28 N CB 0.978 38.949 38.487 -0.860 0.000 1.089 28 N HN 0.640 nan 8.380 nan 0.000 0.449 29 R N 2.443 122.704 120.500 -0.399 0.000 2.081 29 R HA -0.084 4.088 4.340 -0.279 0.000 0.235 29 R C 1.534 177.737 176.300 -0.161 0.000 1.131 29 R CA 1.458 57.427 56.100 -0.218 0.000 0.960 29 R CB 0.115 30.310 30.300 -0.175 0.000 0.856 29 R HN 0.499 nan 8.270 nan 0.000 0.436 30 V N -0.713 119.095 119.914 -0.177 0.000 2.403 30 V HA -0.115 3.838 4.120 -0.279 0.000 0.239 30 V C 2.241 178.268 176.094 -0.112 0.000 1.041 30 V CA 1.905 64.142 62.300 -0.104 0.000 1.051 30 V CB -0.026 31.751 31.823 -0.077 0.000 0.704 30 V HN 0.568 nan 8.190 nan 0.000 0.472 31 T N -2.766 111.695 114.554 -0.155 0.000 3.067 31 T HA -0.016 4.167 4.350 -0.279 0.000 0.261 31 T C 0.950 175.599 174.700 -0.084 0.000 1.110 31 T CA 0.919 62.954 62.100 -0.109 0.000 1.113 31 T CB -0.148 68.653 68.868 -0.112 0.000 0.917 31 T HN 0.545 nan 8.240 nan 0.000 0.499 32 E N 0.343 120.475 120.200 -0.112 0.000 3.070 32 E HA -0.166 4.016 4.350 -0.279 0.000 0.285 32 E C -0.186 176.401 176.600 -0.022 0.000 0.972 32 E CA 0.412 56.771 56.400 -0.069 0.000 0.915 32 E CB -1.184 28.493 29.700 -0.039 0.000 1.466 32 E HN 0.751 nan 8.360 nan 0.000 0.432 33 E N 0.162 120.350 120.200 -0.019 0.000 2.376 33 E HA 0.305 4.487 4.350 -0.279 0.000 0.266 33 E C -0.349 176.345 176.600 0.158 0.000 1.009 33 E CA 0.460 56.903 56.400 0.071 0.000 0.902 33 E CB 0.681 30.431 29.700 0.084 0.000 0.972 33 E HN 0.278 nan 8.360 nan 0.000 0.439 34 A N 4.230 127.138 122.820 0.147 0.000 2.260 34 A HA 0.471 4.623 4.320 -0.279 0.000 0.308 34 A C -0.389 177.299 177.584 0.174 0.000 1.254 34 A CA -0.613 51.485 52.037 0.102 0.000 0.874 34 A CB 0.569 19.555 19.000 -0.023 0.000 1.153 34 A HN 0.418 nan 8.150 nan 0.000 0.527 35 V N -0.604 119.397 119.914 0.145 0.000 3.040 35 V HA 0.949 4.901 4.120 -0.279 0.000 0.312 35 V C 0.069 176.212 176.094 0.081 0.000 1.115 35 V CA -0.615 61.792 62.300 0.179 0.000 0.998 35 V CB 1.368 33.257 31.823 0.109 0.000 1.042 35 V HN 1.528 nan 8.190 nan 0.000 0.433 36 A N 2.176 125.097 122.820 0.169 0.000 2.301 36 A HA 0.833 4.985 4.320 -0.279 0.000 0.312 36 A C -0.498 177.069 177.584 -0.029 0.000 1.182 36 A CA -0.630 51.465 52.037 0.097 0.000 0.826 36 A CB 1.252 20.380 19.000 0.214 0.000 1.134 36 A HN 1.354 nan 8.150 nan 0.000 0.501 37 V N 3.525 123.366 119.914 -0.121 0.000 2.378 37 V HA 0.291 4.244 4.120 -0.279 0.000 0.288 37 V C 0.206 176.241 176.094 -0.098 0.000 1.016 37 V CA -0.682 61.458 62.300 -0.266 0.000 0.840 37 V CB 1.479 33.035 31.823 -0.446 0.000 0.994 37 V HN 0.885 nan 8.190 nan 0.000 0.431 38 K N 4.740 125.103 120.400 -0.062 0.000 2.285 38 K HA 0.526 4.679 4.320 -0.279 0.000 0.286 38 K C -1.050 175.525 176.600 -0.041 0.000 1.072 38 K CA -0.484 55.797 56.287 -0.009 0.000 0.913 38 K CB 0.763 33.272 32.500 0.015 0.000 1.067 38 K HN 0.537 nan 8.250 nan 0.000 0.479 39 I N 4.547 125.092 120.570 -0.041 0.000 2.312 39 I HA 0.173 4.175 4.170 -0.279 0.000 0.290 39 I C -0.672 175.400 176.117 -0.076 0.000 1.008 39 I CA -0.590 60.630 61.300 -0.135 0.000 1.226 39 I CB 1.729 39.666 38.000 -0.105 0.000 1.371 39 I HN 0.156 nan 8.210 nan 0.000 0.468 40 V N 5.050 124.892 119.914 -0.120 0.000 2.531 40 V HA 0.265 4.217 4.120 -0.279 0.000 0.301 40 V C -0.652 175.401 176.094 -0.068 0.000 1.034 40 V CA -0.788 61.488 62.300 -0.039 0.000 0.865 40 V CB 2.001 33.805 31.823 -0.032 0.000 0.995 40 V HN 0.590 nan 8.190 nan 0.000 0.424 41 D N 3.573 123.957 120.400 -0.027 0.000 2.325 41 D HA 0.299 4.771 4.640 -0.279 0.000 0.251 41 D C 0.945 177.237 176.300 -0.013 0.000 1.196 41 D CA 0.130 54.112 54.000 -0.030 0.000 0.866 41 D CB 1.225 42.015 40.800 -0.016 0.000 1.101 41 D HN 0.483 nan 8.370 nan 0.000 0.476 42 M N 2.613 122.201 119.600 -0.020 0.000 2.288 42 M HA -0.075 4.237 4.480 -0.279 0.000 0.266 42 M C 2.215 178.514 176.300 -0.002 0.000 1.072 42 M CA 1.102 56.397 55.300 -0.009 0.000 1.132 42 M CB 0.154 32.751 32.600 -0.007 0.000 1.386 42 M HN 0.365 nan 8.290 nan 0.000 0.432 43 K N 0.733 121.132 120.400 -0.003 0.000 2.379 43 K HA 0.292 4.445 4.320 -0.279 0.000 0.194 43 K C 1.033 177.634 176.600 0.001 0.000 1.031 43 K CA 1.084 57.371 56.287 0.001 0.000 1.037 43 K CB -0.459 32.042 32.500 0.002 0.000 0.824 43 K HN 0.488 nan 8.250 nan 0.000 0.516 49 P HA 0.140 nan 4.420 nan 0.000 0.261 49 P C 0.751 178.042 177.300 -0.016 0.000 1.268 49 P CA 0.871 63.965 63.100 -0.008 0.000 0.833 49 P CB 0.466 32.164 31.700 -0.003 0.000 1.231 50 E N 0.490 120.679 120.200 -0.019 0.000 2.228 50 E HA -0.033 4.149 4.350 -0.279 0.000 0.197 50 E C 1.941 178.519 176.600 -0.037 0.000 0.909 50 E CA 0.885 57.269 56.400 -0.026 0.000 0.911 50 E CB -0.353 29.334 29.700 -0.022 0.000 0.887 50 E HN 0.158 nan 8.360 nan 0.000 0.481 51 N N 1.193 119.873 118.700 -0.034 0.000 2.459 51 N HA -0.100 4.473 4.740 -0.279 0.000 0.181 51 N C 1.778 177.245 175.510 -0.071 0.000 1.046 51 N CA 1.183 54.205 53.050 -0.046 0.000 0.904 51 N CB -0.258 38.209 38.487 -0.032 0.000 0.964 51 N HN 0.076 nan 8.380 nan 0.000 0.444 52 I N -0.865 119.664 120.570 -0.068 0.000 2.703 52 I HA 0.164 4.167 4.170 -0.279 0.000 0.259 52 I C 2.120 178.181 176.117 -0.094 0.000 1.151 52 I CA 0.946 62.194 61.300 -0.086 0.000 1.470 52 I CB 0.259 38.218 38.000 -0.068 0.000 1.112 52 I HN 0.112 nan 8.210 nan 0.000 0.437 53 K N 0.590 120.943 120.400 -0.077 0.000 2.148 53 K HA -0.120 4.032 4.320 -0.279 0.000 0.204 53 K C 2.151 178.685 176.600 -0.111 0.000 1.050 53 K CA 1.169 57.403 56.287 -0.088 0.000 0.942 53 K CB -0.070 32.396 32.500 -0.056 0.000 0.724 53 K HN 0.082 nan 8.250 nan 0.000 0.446 54 K N 0.309 120.651 120.400 -0.097 0.000 2.155 54 K HA -0.128 4.025 4.320 -0.279 0.000 0.203 54 K C 1.835 178.361 176.600 -0.123 0.000 1.052 54 K CA 1.145 57.373 56.287 -0.099 0.000 0.948 54 K CB 0.120 32.576 32.500 -0.073 0.000 0.728 54 K HN 0.224 nan 8.250 nan 0.000 0.448 55 E N 0.601 120.725 120.200 -0.127 0.000 2.077 55 E HA -0.167 4.015 4.350 -0.279 0.000 0.193 55 E C 1.944 178.395 176.600 -0.249 0.000 0.989 55 E CA 1.002 57.320 56.400 -0.137 0.000 0.800 55 E CB 0.012 29.638 29.700 -0.123 0.000 0.746 55 E HN 0.257 nan 8.360 nan 0.000 0.452 56 I N 0.464 120.857 120.570 -0.295 0.000 2.252 56 I HA -0.295 3.707 4.170 -0.279 0.000 0.245 56 I C 2.813 178.639 176.117 -0.485 0.000 1.102 56 I CA 0.611 61.618 61.300 -0.490 0.000 1.385 56 I CB -0.363 37.356 38.000 -0.468 0.000 1.064 56 I HN 0.356 nan 8.210 nan 0.000 0.414 57 C N 1.302 120.423 119.300 -0.298 0.000 2.413 57 C HA -0.178 4.115 4.460 -0.279 0.000 0.276 57 C C 2.758 177.613 174.990 -0.224 0.000 1.236 57 C CA 1.052 59.941 59.018 -0.214 0.000 1.735 57 C CB -0.848 26.808 27.740 -0.140 0.000 2.031 57 C HN 0.421 nan 8.230 nan 0.000 0.474 58 I N 1.130 121.560 120.570 -0.234 0.000 2.202 58 I HA -0.157 3.846 4.170 -0.279 0.000 0.242 58 I C 2.418 178.313 176.117 -0.370 0.000 1.091 58 I CA 1.519 62.674 61.300 -0.241 0.000 1.368 58 I CB -0.665 37.228 38.000 -0.178 0.000 1.058 58 I HN 0.433 nan 8.210 nan 0.000 0.410 59 N N 0.970 119.367 118.700 -0.504 0.000 2.205 59 N HA -0.202 4.371 4.740 -0.279 0.000 0.186 59 N C 1.720 176.937 175.510 -0.489 0.000 1.015 59 N CA 1.258 53.930 53.050 -0.630 0.000 0.862 59 N CB -0.098 37.809 38.487 -0.966 0.000 0.986 59 N HN 0.414 nan 8.380 nan 0.000 0.429 60 K N 0.220 120.356 120.400 -0.441 0.000 2.211 60 K HA 0.014 4.166 4.320 -0.279 0.000 0.203 60 K C 1.903 178.480 176.600 -0.038 0.000 1.050 60 K CA 0.832 57.042 56.287 -0.128 0.000 0.945 60 K CB 0.016 32.467 32.500 -0.083 0.000 0.732 60 K HN 0.192 nan 8.250 nan 0.000 0.451 61 M N 0.577 120.123 119.600 -0.090 0.000 2.388 61 M HA 0.011 4.324 4.480 -0.279 0.000 0.265 61 M C 0.269 176.584 176.300 0.024 0.000 1.088 61 M CA 0.701 55.980 55.300 -0.035 0.000 1.134 61 M CB 0.114 32.674 32.600 -0.067 0.000 1.384 61 M HN -0.048 nan 8.290 nan 0.000 0.447 62 L N 0.982 122.201 121.223 -0.007 0.000 2.305 62 L HA 0.329 4.501 4.340 -0.279 0.000 0.281 62 L C -0.212 176.730 176.870 0.121 0.000 1.085 62 L CA -0.479 54.433 54.840 0.120 0.000 0.813 62 L CB 0.252 42.285 42.059 -0.044 0.000 1.157 62 L HN 0.077 nan 8.230 nan 0.000 0.436 63 N N 2.017 120.813 118.700 0.160 0.000 2.701 63 N HA 0.292 4.865 4.740 -0.279 0.000 0.258 63 N C -1.423 173.947 175.510 -0.234 0.000 1.262 63 N CA -0.381 52.668 53.050 -0.001 0.000 0.780 63 N CB 0.649 39.165 38.487 0.049 0.000 1.380 63 N HN 0.649 nan 8.380 nan 0.000 0.548 64 H N 1.479 120.311 119.070 -0.397 0.000 3.046 64 H HA 0.191 4.578 4.556 -0.280 0.000 0.361 64 H C 0.322 175.520 175.328 -0.217 0.000 1.235 64 H CA -0.404 55.341 56.048 -0.504 0.000 1.146 64 H CB 1.849 31.032 29.762 -0.966 0.000 1.859 64 H HN 0.553 nan 8.280 nan 0.000 0.548 65 E N 2.149 121.984 120.200 -0.608 0.000 2.204 65 E HA -0.152 4.030 4.350 -0.279 0.000 0.195 65 E C -0.044 176.518 176.600 -0.064 0.000 0.990 65 E CA 1.221 57.447 56.400 -0.289 0.000 0.821 65 E CB -0.048 29.459 29.700 -0.323 0.000 0.750 65 E HN 0.484 nan 8.360 nan 0.000 0.477 66 N N 0.279 119.059 118.700 0.133 0.000 2.273 66 N HA 0.161 4.733 4.740 -0.279 0.000 0.231 66 N C -1.166 174.465 175.510 0.200 0.000 1.134 66 N CA -0.141 53.029 53.050 0.201 0.000 0.856 66 N CB 1.454 40.086 38.487 0.243 0.000 1.068 66 N HN -0.111 nan 8.380 nan 0.000 0.510 67 V N 1.034 121.060 119.914 0.187 0.000 2.588 67 V HA 0.267 4.220 4.120 -0.279 0.000 0.304 67 V C 0.194 176.383 176.094 0.157 0.000 1.042 67 V CA -1.036 61.394 62.300 0.217 0.000 0.877 67 V CB 2.220 34.189 31.823 0.244 0.000 0.996 67 V HN -0.168 nan 8.190 nan 0.000 0.425 68 V N 4.614 124.647 119.914 0.198 0.000 2.509 68 V HA -0.006 3.947 4.120 -0.279 0.000 0.297 68 V C 0.706 176.855 176.094 0.092 0.000 1.014 68 V CA 0.237 62.621 62.300 0.140 0.000 1.127 68 V CB 0.228 32.153 31.823 0.169 0.000 0.925 68 V HN 0.823 nan 8.190 nan 0.000 0.480 69 K N 4.039 124.423 120.400 -0.027 0.000 2.382 69 K HA 0.216 4.369 4.320 -0.279 0.000 0.275 69 K C -0.578 175.873 176.600 -0.249 0.000 1.009 69 K CA -0.180 56.006 56.287 -0.169 0.000 0.970 69 K CB 0.386 32.696 32.500 -0.317 0.000 0.934 69 K HN 0.520 nan 8.250 nan 0.000 0.479 70 F N 4.692 124.450 119.950 -0.320 0.000 2.411 70 F HA 0.251 4.631 4.527 -0.244 0.000 0.352 70 F C -0.463 175.210 175.800 -0.212 0.000 1.123 70 F CA -0.484 57.384 58.000 -0.220 0.000 1.044 70 F CB 0.556 39.506 39.000 -0.083 0.000 1.135 70 F HN 0.606 nan 8.300 nan 0.000 0.461 71 Y N 3.742 123.752 120.300 -0.484 0.000 2.343 71 Y HA 0.523 4.897 4.550 -0.293 0.000 0.294 71 Y C 1.438 176.981 175.900 -0.594 0.000 1.122 71 Y CA 0.228 58.095 58.100 -0.388 0.000 1.173 71 Y CB -0.261 38.058 38.460 -0.235 0.000 1.077 71 Y HN 0.639 nan 8.280 nan 0.000 0.542 72 G N -1.355 106.960 108.800 -0.809 0.000 2.322 72 G HA2 0.435 4.227 3.960 -0.279 0.000 0.295 72 G HA3 0.435 4.227 3.960 -0.279 0.000 0.295 72 G C -2.104 172.709 174.900 -0.145 0.000 1.369 72 G CA -0.806 43.980 45.100 -0.522 0.000 0.821 72 G HN 0.365 nan 8.290 nan 0.000 0.536 73 H N -1.746 117.363 119.070 0.065 0.000 2.865 73 H HA 0.872 5.295 4.556 -0.222 0.000 0.362 73 H C -0.686 174.778 175.328 0.228 0.000 1.114 73 H CA -1.024 55.196 56.048 0.285 0.000 1.208 73 H CB 2.065 32.063 29.762 0.394 0.000 1.727 73 H HN 0.480 nan 8.280 nan 0.000 0.534 74 R N 1.600 122.286 120.500 0.311 0.000 2.494 74 R HA 0.368 4.540 4.340 -0.279 0.000 0.305 74 R C -0.278 176.210 176.300 0.313 0.000 0.959 74 R CA -1.022 55.206 56.100 0.213 0.000 0.864 74 R CB 1.207 31.646 30.300 0.233 0.000 1.159 74 R HN 0.835 nan 8.270 nan 0.000 0.446 75 R N 2.417 123.038 120.500 0.202 0.000 3.559 75 R HA 0.214 4.386 4.340 -0.279 0.000 0.273 75 R C -0.806 175.600 176.300 0.177 0.000 1.423 75 R CA -0.380 55.837 56.100 0.196 0.000 1.581 75 R CB 0.494 30.885 30.300 0.152 0.000 1.338 75 R HN 0.546 nan 8.270 nan 0.000 0.667 76 E N 1.716 122.076 120.200 0.266 0.000 1.858 76 E HA 0.141 4.323 4.350 -0.279 0.000 0.267 76 E C 0.623 177.324 176.600 0.168 0.000 1.215 76 E CA 0.669 57.204 56.400 0.225 0.000 0.952 76 E CB 0.130 30.019 29.700 0.314 0.000 1.058 76 E HN 0.771 nan 8.360 nan 0.000 0.407 77 G N 4.847 113.712 108.800 0.109 0.000 2.889 77 G HA2 -0.427 3.366 3.960 -0.279 0.000 0.308 77 G HA3 -0.427 3.366 3.960 -0.279 0.000 0.308 77 G C 0.953 175.890 174.900 0.062 0.000 1.248 77 G CA 0.397 45.543 45.100 0.077 0.000 0.982 77 G HN 0.566 nan 8.290 nan 0.000 0.571 78 N N 0.562 119.291 118.700 0.048 0.000 2.482 78 N HA 0.169 4.742 4.740 -0.279 0.000 0.179 78 N C 0.996 176.503 175.510 -0.005 0.000 1.039 78 N CA 0.337 53.401 53.050 0.023 0.000 0.884 78 N CB 0.286 38.782 38.487 0.015 0.000 1.113 78 N HN 0.540 nan 8.380 nan 0.000 0.440 79 I N 2.314 122.867 120.570 -0.029 0.000 2.533 79 I HA 0.012 4.015 4.170 -0.279 0.000 0.284 79 I C 0.497 176.487 176.117 -0.211 0.000 1.109 79 I CA 0.168 61.365 61.300 -0.171 0.000 1.412 79 I CB 0.783 38.616 38.000 -0.280 0.000 1.396 79 I HN -0.092 nan 8.210 nan 0.000 0.543 80 Q N 5.932 125.598 119.800 -0.223 0.000 2.278 80 Q HA 0.341 4.514 4.340 -0.279 0.000 0.257 80 Q C -1.426 174.434 176.000 -0.234 0.000 0.928 80 Q CA -0.529 55.214 55.803 -0.100 0.000 0.932 80 Q CB 1.690 30.427 28.738 -0.002 0.000 1.221 80 Q HN 0.432 nan 8.270 nan 0.000 0.434 81 Y N 2.596 122.954 120.300 0.096 0.000 2.331 81 Y HA 0.374 4.761 4.550 -0.272 0.000 0.338 81 Y C 0.048 176.003 175.900 0.092 0.000 0.976 81 Y CA -0.567 57.544 58.100 0.019 0.000 1.137 81 Y CB 1.107 39.561 38.460 -0.010 0.000 1.172 81 Y HN 0.317 nan 8.280 nan 0.000 0.478 82 L N 5.063 126.361 121.223 0.125 0.000 2.294 82 L HA 0.421 4.593 4.340 -0.279 0.000 0.283 82 L C -1.110 175.797 176.870 0.062 0.000 1.015 82 L CA -0.571 54.404 54.840 0.225 0.000 0.831 82 L CB 0.567 42.764 42.059 0.230 0.000 1.217 82 L HN 0.514 nan 8.230 nan 0.000 0.420 83 F N 4.489 124.456 119.950 0.028 0.000 2.413 83 F HA 0.457 4.938 4.527 -0.077 0.000 0.359 83 F C 0.229 176.045 175.800 0.027 0.000 1.122 83 F CA 0.016 57.993 58.000 -0.038 0.000 1.160 83 F CB 0.645 39.538 39.000 -0.179 0.000 1.146 83 F HN 0.273 nan 8.300 nan 0.000 0.514 84 L N 1.748 123.112 121.223 0.235 0.000 2.309 84 L HA 0.407 4.580 4.340 -0.279 0.000 0.261 84 L C 0.039 177.069 176.870 0.268 0.000 1.021 84 L CA -1.183 53.758 54.840 0.167 0.000 0.823 84 L CB 1.680 43.840 42.059 0.169 0.000 1.366 84 L HN 0.387 nan 8.230 nan 0.000 0.423 85 E N 0.927 121.192 120.200 0.109 0.000 2.417 85 E HA -0.075 4.107 4.350 -0.279 0.000 0.261 85 E C -1.415 175.356 176.600 0.284 0.000 1.000 85 E CA -0.096 56.457 56.400 0.256 0.000 0.919 85 E CB 0.511 30.259 29.700 0.081 0.000 0.955 85 E HN 0.357 nan 8.360 nan 0.000 0.455 86 Y N 4.765 125.186 120.300 0.203 0.000 2.402 86 Y HA 0.137 4.519 4.550 -0.280 0.000 0.333 86 Y C -0.732 175.235 175.900 0.112 0.000 1.076 86 Y CA -0.968 57.215 58.100 0.139 0.000 1.299 86 Y CB 0.468 39.009 38.460 0.135 0.000 1.197 86 Y HN 0.422 nan 8.280 nan 0.000 0.517 87 C N 6.482 125.534 119.300 -0.414 0.000 2.242 87 C HA 0.184 4.476 4.460 -0.279 0.000 0.317 87 C C 1.504 176.103 174.990 -0.651 0.000 1.087 87 C CA -0.069 58.710 59.018 -0.400 0.000 1.535 87 C CB -1.004 26.650 27.740 -0.143 0.000 1.893 87 C HN 0.992 nan 8.230 nan 0.000 0.426 88 S N 1.570 116.804 115.700 -0.776 0.000 2.447 88 S HA -0.075 4.228 4.470 -0.279 0.000 0.233 88 S C 1.784 176.275 174.600 -0.182 0.000 1.006 88 S CA 1.362 59.229 58.200 -0.554 0.000 0.957 88 S CB -0.229 62.823 63.200 -0.246 0.000 0.773 88 S HN 0.871 nan 8.310 nan 0.000 0.507 89 G N 0.923 109.642 108.800 -0.136 0.000 2.598 89 G HA2 0.422 4.215 3.960 -0.279 0.000 0.215 89 G HA3 0.422 4.215 3.960 -0.279 0.000 0.215 89 G C 0.963 175.839 174.900 -0.040 0.000 1.131 89 G CA 0.183 45.252 45.100 -0.051 0.000 0.785 89 G HN 1.181 nan 8.290 nan 0.000 0.539 90 G N -0.049 108.714 108.800 -0.062 0.000 2.593 90 G HA2 -0.206 3.587 3.960 -0.279 0.000 0.237 90 G HA3 -0.206 3.587 3.960 -0.279 0.000 0.237 90 G C -0.303 174.578 174.900 -0.033 0.000 1.312 90 G CA -0.150 44.934 45.100 -0.026 0.000 0.896 90 G HN 0.535 nan 8.290 nan 0.000 0.574 91 E N -0.282 119.913 120.200 -0.007 0.000 2.319 91 E HA 0.473 4.655 4.350 -0.279 0.000 0.268 91 E C 1.323 177.901 176.600 -0.036 0.000 1.050 91 E CA -0.568 55.825 56.400 -0.012 0.000 0.878 91 E CB 1.744 31.464 29.700 0.034 0.000 1.066 91 E HN 0.509 nan 8.360 nan 0.000 0.406 92 L N 2.504 123.666 121.223 -0.101 0.000 2.191 92 L HA -0.142 4.031 4.340 -0.279 0.000 0.212 92 L C 1.740 178.562 176.870 -0.080 0.000 1.103 92 L CA 1.488 56.206 54.840 -0.202 0.000 0.769 92 L CB -0.430 41.454 42.059 -0.291 0.000 0.908 92 L HN 0.703 nan 8.230 nan 0.000 0.438 93 F N 0.562 120.440 119.950 -0.121 0.000 2.087 93 F HA -0.319 4.041 4.527 -0.279 0.000 0.299 93 F C 2.096 177.859 175.800 -0.061 0.000 1.100 93 F CA 2.269 60.223 58.000 -0.076 0.000 1.226 93 F CB -0.238 38.727 39.000 -0.058 0.000 0.983 93 F HN 0.229 nan 8.300 nan 0.000 0.479 94 D N -0.384 120.063 120.400 0.079 0.000 2.363 94 D HA -0.056 4.417 4.640 -0.279 0.000 0.220 94 D C 1.872 178.132 176.300 -0.066 0.000 0.994 94 D CA 0.410 54.412 54.000 0.004 0.000 0.890 94 D CB -0.142 40.708 40.800 0.084 0.000 0.906 94 D HN 0.331 nan 8.370 nan 0.000 0.530 95 R N 0.195 120.643 120.500 -0.086 0.000 2.300 95 R HA 0.206 4.379 4.340 -0.279 0.000 0.199 95 R C 0.612 176.861 176.300 -0.085 0.000 0.920 95 R CA -0.105 55.957 56.100 -0.064 0.000 1.046 95 R CB 0.467 30.733 30.300 -0.057 0.000 0.984 95 R HN 0.207 nan 8.270 nan 0.000 0.493 96 I N 2.266 122.732 120.570 -0.173 0.000 2.312 96 I HA 0.069 4.072 4.170 -0.279 0.000 0.291 96 I C -0.117 175.870 176.117 -0.216 0.000 1.031 96 I CA -0.404 60.779 61.300 -0.195 0.000 1.293 96 I CB 1.013 38.854 38.000 -0.266 0.000 1.403 96 I HN -0.271 nan 8.210 nan 0.000 0.484 97 E N 8.673 128.788 120.200 -0.142 0.000 2.257 97 E HA 0.208 4.390 4.350 -0.279 0.000 0.278 97 E C -2.326 174.187 176.600 -0.145 0.000 1.049 97 E CA -1.578 54.746 56.400 -0.126 0.000 0.876 97 E CB 0.296 29.948 29.700 -0.081 0.000 1.035 97 E HN 0.251 nan 8.360 nan 0.000 0.419 98 P HA -0.118 nan 4.420 nan 0.000 0.263 98 P C -0.122 177.108 177.300 -0.116 0.000 1.195 98 P CA 0.570 63.585 63.100 -0.142 0.000 0.762 98 P CB 0.389 32.021 31.700 -0.113 0.000 0.799 99 D N 1.379 121.701 120.400 -0.130 0.000 3.046 99 D HA -0.186 4.286 4.640 -0.279 0.000 0.210 99 D C 0.582 176.815 176.300 -0.113 0.000 1.124 99 D CA 1.421 55.347 54.000 -0.122 0.000 0.986 99 D CB -0.452 40.290 40.800 -0.097 0.000 1.118 99 D HN 0.445 nan 8.370 nan 0.000 0.416 100 I N -4.243 116.261 120.570 -0.110 0.000 4.398 100 I HA 0.401 4.403 4.170 -0.279 0.000 0.310 100 I C 1.651 177.709 176.117 -0.098 0.000 1.232 100 I CA 0.226 61.470 61.300 -0.093 0.000 1.312 100 I CB 0.462 38.420 38.000 -0.069 0.000 1.347 100 I HN 0.141 nan 8.210 nan 0.000 0.454 101 G N 3.420 112.156 108.800 -0.106 0.000 2.848 101 G HA2 -0.178 3.614 3.960 -0.279 0.000 0.246 101 G HA3 -0.178 3.614 3.960 -0.279 0.000 0.246 101 G C -0.183 174.682 174.900 -0.059 0.000 1.374 101 G CA 0.252 45.293 45.100 -0.099 0.000 0.982 101 G HN 0.622 nan 8.290 nan 0.000 0.563 102 M N -1.659 117.924 119.600 -0.027 0.000 2.682 102 M HA 0.683 4.995 4.480 -0.279 0.000 0.272 102 M C -3.262 173.049 176.300 0.018 0.000 1.232 102 M CA -1.727 53.580 55.300 0.012 0.000 0.849 102 M CB 1.479 34.119 32.600 0.066 0.000 1.695 102 M HN 0.341 nan 8.290 nan 0.000 0.481 103 P HA 0.090 nan 4.420 nan 0.000 0.264 103 P C -0.043 177.279 177.300 0.038 0.000 1.193 103 P CA 0.229 63.340 63.100 0.019 0.000 0.763 103 P CB 0.576 32.280 31.700 0.006 0.000 0.810 104 E N 4.318 124.552 120.200 0.056 0.000 2.097 104 E HA -0.209 3.974 4.350 -0.279 0.000 0.196 104 E C -0.786 175.880 176.600 0.110 0.000 1.000 104 E CA 1.627 58.103 56.400 0.127 0.000 0.804 104 E CB -0.984 28.817 29.700 0.168 0.000 0.740 104 E HN 0.446 nan 8.360 nan 0.000 0.454 105 P HA -0.119 nan 4.420 nan 0.000 0.216 105 P C 0.490 177.712 177.300 -0.130 0.000 1.150 105 P CA 1.371 64.430 63.100 -0.068 0.000 0.837 105 P CB 0.030 31.691 31.700 -0.065 0.000 0.786 106 D N -0.574 119.759 120.400 -0.112 0.000 2.097 106 D HA -0.122 4.350 4.640 -0.279 0.000 0.195 106 D C 2.083 178.270 176.300 -0.189 0.000 0.989 106 D CA 1.636 55.494 54.000 -0.236 0.000 0.827 106 D CB -1.001 39.750 40.800 -0.083 0.000 0.966 106 D HN 0.017 nan 8.370 nan 0.000 0.456 107 A N 0.520 123.385 122.820 0.075 0.000 1.940 107 A HA -0.255 3.897 4.320 -0.279 0.000 0.219 107 A C 2.107 179.819 177.584 0.212 0.000 1.176 107 A CA 1.760 53.936 52.037 0.232 0.000 0.631 107 A CB -0.670 18.454 19.000 0.207 0.000 0.814 107 A HN 0.244 nan 8.150 nan 0.000 0.446 108 Q N -0.733 119.090 119.800 0.039 0.000 2.079 108 Q HA -0.194 3.979 4.340 -0.279 0.000 0.200 108 Q C 2.401 178.080 176.000 -0.535 0.000 0.974 108 Q CA 1.594 57.176 55.803 -0.368 0.000 0.840 108 Q CB -0.150 28.140 28.738 -0.746 0.000 0.898 108 Q HN 0.690 nan 8.270 nan 0.000 0.430 109 R N -0.668 119.619 120.500 -0.355 0.000 2.081 109 R HA -0.142 4.031 4.340 -0.279 0.000 0.235 109 R C 2.057 178.306 176.300 -0.086 0.000 1.131 109 R CA 1.424 57.380 56.100 -0.239 0.000 0.960 109 R CB -0.166 29.947 30.300 -0.313 0.000 0.856 109 R HN 0.215 nan 8.270 nan 0.000 0.436 110 F N -0.301 119.663 119.950 0.025 0.000 2.134 110 F HA -0.143 4.217 4.527 -0.279 0.000 0.299 110 F C 2.045 177.917 175.800 0.119 0.000 1.097 110 F CA 0.863 58.905 58.000 0.069 0.000 1.264 110 F CB -0.888 38.157 39.000 0.076 0.000 1.001 110 F HN 0.019 nan 8.300 nan 0.000 0.479 111 F N 0.176 120.228 119.950 0.170 0.000 2.186 111 F HA -0.158 4.202 4.527 -0.278 0.000 0.299 111 F C 2.593 178.500 175.800 0.177 0.000 1.090 111 F CA 1.653 59.748 58.000 0.158 0.000 1.307 111 F CB -0.782 38.337 39.000 0.198 0.000 1.019 111 F HN 0.057 nan 8.300 nan 0.000 0.489 112 H N -0.707 118.403 119.070 0.067 0.000 2.290 112 H HA -0.208 4.181 4.556 -0.280 0.000 0.298 112 H C 2.225 177.555 175.328 0.003 0.000 1.087 112 H CA 1.667 57.677 56.048 -0.064 0.000 1.291 112 H CB -0.177 29.480 29.762 -0.175 0.000 1.369 112 H HN 0.359 nan 8.280 nan 0.000 0.492 113 Q N 0.037 119.941 119.800 0.173 0.000 2.167 113 Q HA -0.129 4.043 4.340 -0.279 0.000 0.202 113 Q C 2.321 178.375 176.000 0.090 0.000 0.970 113 Q CA 0.919 56.804 55.803 0.137 0.000 0.855 113 Q CB -0.006 28.829 28.738 0.161 0.000 0.911 113 Q HN 0.308 nan 8.270 nan 0.000 0.438 114 L N 0.116 121.365 121.223 0.044 0.000 2.017 114 L HA -0.178 3.995 4.340 -0.279 0.000 0.208 114 L C 2.057 178.860 176.870 -0.111 0.000 1.073 114 L CA 1.729 56.543 54.840 -0.042 0.000 0.745 114 L CB -0.391 41.629 42.059 -0.065 0.000 0.894 114 L HN 0.214 nan 8.230 nan 0.000 0.432 115 M N -0.357 119.134 119.600 -0.181 0.000 2.108 115 M HA -0.169 4.144 4.480 -0.279 0.000 0.261 115 M C 2.426 178.701 176.300 -0.042 0.000 1.066 115 M CA 1.828 57.041 55.300 -0.146 0.000 1.107 115 M CB -1.733 30.817 32.600 -0.083 0.000 1.356 115 M HN 0.480 nan 8.290 nan 0.000 0.406 116 A N 0.115 122.957 122.820 0.036 0.000 1.908 116 A HA -0.045 4.107 4.320 -0.279 0.000 0.218 116 A C 2.445 180.015 177.584 -0.024 0.000 1.181 116 A CA 2.084 54.169 52.037 0.080 0.000 0.627 116 A CB -1.424 17.685 19.000 0.181 0.000 0.818 116 A HN 0.517 nan 8.150 nan 0.000 0.445 117 G N -0.686 108.105 108.800 -0.014 0.000 2.404 117 G HA2 -0.081 3.712 3.960 -0.279 0.000 0.215 117 G HA3 -0.081 3.712 3.960 -0.279 0.000 0.215 117 G C 1.506 176.368 174.900 -0.063 0.000 1.174 117 G CA 1.217 46.279 45.100 -0.064 0.000 0.780 117 G HN 0.324 nan 8.290 nan 0.000 0.537 118 V N 0.562 120.409 119.914 -0.113 0.000 2.343 118 V HA -0.161 3.792 4.120 -0.279 0.000 0.247 118 V C 3.019 178.926 176.094 -0.311 0.000 1.051 118 V CA 1.353 63.504 62.300 -0.248 0.000 1.036 118 V CB -0.418 31.220 31.823 -0.310 0.000 0.654 118 V HN 0.228 nan 8.190 nan 0.000 0.451 119 V N -0.614 119.203 119.914 -0.161 0.000 2.332 119 V HA -0.328 3.625 4.120 -0.279 0.000 0.248 119 V C 2.233 178.325 176.094 -0.004 0.000 1.055 119 V CA 2.680 64.946 62.300 -0.056 0.000 1.038 119 V CB -0.777 31.045 31.823 -0.002 0.000 0.651 119 V HN 0.695 nan 8.190 nan 0.000 0.450 120 Y N 0.391 120.582 120.300 -0.182 0.000 2.145 120 Y HA -0.219 4.163 4.550 -0.281 0.000 0.286 120 Y C 2.219 178.094 175.900 -0.043 0.000 1.145 120 Y CA 1.729 59.717 58.100 -0.187 0.000 1.148 120 Y CB -0.333 37.794 38.460 -0.556 0.000 0.981 120 Y HN 0.139 nan 8.280 nan 0.000 0.507 121 L N -0.635 120.542 121.223 -0.077 0.000 2.012 121 L HA -0.299 3.873 4.340 -0.279 0.000 0.210 121 L C 2.504 179.475 176.870 0.167 0.000 1.073 121 L CA 2.014 56.857 54.840 0.005 0.000 0.748 121 L CB -0.925 41.266 42.059 0.221 0.000 0.891 121 L HN 0.396 nan 8.230 nan 0.000 0.431 122 H N -0.968 118.173 119.070 0.120 0.000 2.389 122 H HA -0.103 4.285 4.556 -0.280 0.000 0.299 122 H C 2.276 177.698 175.328 0.156 0.000 1.081 122 H CA 0.507 56.730 56.048 0.293 0.000 1.345 122 H CB -0.040 29.855 29.762 0.221 0.000 1.393 122 H HN 0.419 nan 8.280 nan 0.000 0.520 123 G N 0.770 109.642 108.800 0.120 0.000 2.432 123 G HA2 -0.218 3.574 3.960 -0.279 0.000 0.219 123 G HA3 -0.218 3.574 3.960 -0.279 0.000 0.219 123 G C 1.491 176.320 174.900 -0.117 0.000 1.135 123 G CA 0.416 45.512 45.100 -0.006 0.000 0.767 123 G HN 0.371 nan 8.290 nan 0.000 0.550 124 I N 0.443 120.882 120.570 -0.219 0.000 3.812 124 I HA 0.301 4.303 4.170 -0.279 0.000 0.320 124 I C 1.628 177.622 176.117 -0.205 0.000 1.276 124 I CA 0.757 61.910 61.300 -0.246 0.000 1.164 124 I CB 0.021 37.790 38.000 -0.385 0.000 1.009 124 I HN 0.243 nan 8.210 nan 0.000 0.431 125 G N 2.097 110.758 108.800 -0.233 0.000 2.147 125 G HA2 -0.293 3.499 3.960 -0.279 0.000 0.244 125 G HA3 -0.293 3.499 3.960 -0.279 0.000 0.244 125 G C 0.143 174.825 174.900 -0.364 0.000 1.005 125 G CA 0.493 45.244 45.100 -0.581 0.000 0.713 125 G HN 0.566 nan 8.290 nan 0.000 0.515 126 I N -1.548 119.090 120.570 0.114 0.000 2.530 126 I HA 0.905 4.907 4.170 -0.279 0.000 0.297 126 I C -0.181 176.280 176.117 0.574 0.000 1.011 126 I CA -0.621 60.869 61.300 0.317 0.000 1.107 126 I CB 2.577 40.666 38.000 0.149 0.000 1.285 126 I HN 0.129 nan 8.210 nan 0.000 0.436 127 T N 3.293 118.134 114.554 0.479 0.000 2.829 127 T HA 0.307 4.490 4.350 -0.279 0.000 0.280 127 T C 0.515 175.397 174.700 0.303 0.000 0.999 127 T CA -0.274 62.027 62.100 0.335 0.000 0.983 127 T CB 0.749 69.660 68.868 0.072 0.000 0.968 127 T HN 0.823 nan 8.240 nan 0.000 0.446 128 H N 4.305 123.504 119.070 0.215 0.000 2.333 128 H HA 0.091 4.479 4.556 -0.280 0.000 0.302 128 H C 1.177 176.543 175.328 0.063 0.000 1.075 128 H CA 1.858 57.977 56.048 0.117 0.000 1.348 128 H CB 0.191 29.962 29.762 0.016 0.000 1.393 128 H HN 0.816 nan 8.280 nan 0.000 0.509 129 R N -0.568 120.048 120.500 0.194 0.000 3.922 129 R HA -0.176 3.997 4.340 -0.279 0.000 0.447 129 R C -0.561 175.814 176.300 0.125 0.000 1.035 129 R CA 1.169 57.345 56.100 0.127 0.000 1.289 129 R CB -1.625 28.717 30.300 0.070 0.000 1.906 129 R HN 0.338 nan 8.270 nan 0.000 0.540 130 D N 0.257 120.804 120.400 0.245 0.000 3.078 130 D HA 0.286 4.759 4.640 -0.279 0.000 0.363 130 D C -0.522 175.890 176.300 0.187 0.000 1.391 130 D CA -0.267 53.838 54.000 0.175 0.000 0.754 130 D CB 0.314 41.138 40.800 0.040 0.000 1.238 130 D HN 0.138 nan 8.370 nan 0.000 0.500 131 I N 2.302 122.935 120.570 0.104 0.000 2.505 131 I HA 0.124 4.126 4.170 -0.279 0.000 0.287 131 I C 0.428 176.397 176.117 -0.246 0.000 1.104 131 I CA 0.620 61.839 61.300 -0.135 0.000 1.387 131 I CB 0.131 38.080 38.000 -0.085 0.000 1.404 131 I HN 0.056 nan 8.210 nan 0.000 0.528 132 K N 5.404 125.588 120.400 -0.361 0.000 2.575 132 K HA 0.451 4.603 4.320 -0.279 0.000 0.279 132 K C -2.855 173.569 176.600 -0.294 0.000 0.969 132 K CA -1.577 54.336 56.287 -0.623 0.000 0.868 132 K CB 1.333 33.171 32.500 -1.103 0.000 1.457 132 K HN -0.099 nan 8.250 nan 0.000 0.426 133 P HA -0.167 nan 4.420 nan 0.000 0.219 133 P C 0.247 177.542 177.300 -0.007 0.000 1.146 133 P CA 1.307 64.400 63.100 -0.013 0.000 0.808 133 P CB 0.165 31.955 31.700 0.150 0.000 0.779 134 E N -1.010 119.148 120.200 -0.070 0.000 2.204 134 E HA -0.103 4.079 4.350 -0.279 0.000 0.194 134 E C 1.293 177.833 176.600 -0.102 0.000 0.989 134 E CA 0.832 57.157 56.400 -0.125 0.000 0.824 134 E CB -0.570 28.983 29.700 -0.245 0.000 0.756 134 E HN 0.254 nan 8.360 nan 0.000 0.477 135 N N -0.126 118.501 118.700 -0.122 0.000 2.280 135 N HA 0.099 4.671 4.740 -0.279 0.000 0.192 135 N C -0.589 174.841 175.510 -0.132 0.000 1.109 135 N CA 0.203 53.188 53.050 -0.108 0.000 0.855 135 N CB 0.590 39.020 38.487 -0.095 0.000 0.974 135 N HN 0.125 nan 8.380 nan 0.000 0.482 136 L N 1.725 122.873 121.223 -0.125 0.000 2.277 136 L HA 0.436 4.608 4.340 -0.279 0.000 0.284 136 L C -0.214 176.595 176.870 -0.103 0.000 1.028 136 L CA -0.342 54.425 54.840 -0.122 0.000 0.835 136 L CB 1.110 43.089 42.059 -0.135 0.000 1.215 136 L HN -0.229 nan 8.230 nan 0.000 0.425 137 L N 3.537 124.716 121.223 -0.073 0.000 2.375 137 L HA 0.549 4.721 4.340 -0.279 0.000 0.268 137 L C -0.650 176.184 176.870 -0.060 0.000 1.058 137 L CA -0.966 53.838 54.840 -0.061 0.000 0.803 137 L CB 1.687 43.726 42.059 -0.033 0.000 1.212 137 L HN 0.310 nan 8.230 nan 0.000 0.451 138 L N 1.380 122.564 121.223 -0.064 0.000 2.341 138 L HA 0.372 4.544 4.340 -0.279 0.000 0.278 138 L C -0.157 176.686 176.870 -0.046 0.000 1.005 138 L CA -0.476 54.345 54.840 -0.032 0.000 0.818 138 L CB 1.442 43.484 42.059 -0.028 0.000 1.259 138 L HN 0.590 nan 8.230 nan 0.000 0.418 139 D N 2.152 122.543 120.400 -0.016 0.000 2.478 139 D HA 0.069 4.542 4.640 -0.279 0.000 0.274 139 D C 0.950 177.235 176.300 -0.025 0.000 1.234 139 D CA -0.228 53.746 54.000 -0.042 0.000 1.069 139 D CB 0.408 41.204 40.800 -0.007 0.000 1.113 139 D HN 0.557 nan 8.370 nan 0.000 0.571 140 E N 0.236 120.424 120.200 -0.020 0.000 2.160 140 E HA -0.272 3.910 4.350 -0.279 0.000 0.195 140 E C 1.403 178.018 176.600 0.024 0.000 0.991 140 E CA 1.098 57.501 56.400 0.006 0.000 0.810 140 E CB -0.366 29.349 29.700 0.025 0.000 0.742 140 E HN 0.492 nan 8.360 nan 0.000 0.466 141 R N 0.348 120.865 120.500 0.029 0.000 2.388 141 R HA 0.015 4.188 4.340 -0.279 0.000 0.247 141 R C -0.324 176.007 176.300 0.051 0.000 0.931 141 R CA 0.353 56.473 56.100 0.033 0.000 1.082 141 R CB 0.215 30.530 30.300 0.026 0.000 1.135 141 R HN 0.018 nan 8.270 nan 0.000 0.525 142 D N 0.082 120.527 120.400 0.075 0.000 3.041 142 D HA -0.165 4.307 4.640 -0.279 0.000 0.220 142 D C -1.034 175.393 176.300 0.211 0.000 1.157 142 D CA 0.963 55.055 54.000 0.154 0.000 0.876 142 D CB -1.494 39.407 40.800 0.169 0.000 1.107 142 D HN 0.369 nan 8.370 nan 0.000 0.422 143 N N 0.389 119.165 118.700 0.126 0.000 2.497 143 N HA 0.319 4.892 4.740 -0.279 0.000 0.271 143 N C 0.322 175.911 175.510 0.132 0.000 1.142 143 N CA -0.385 52.741 53.050 0.126 0.000 0.965 143 N CB 1.121 39.648 38.487 0.067 0.000 1.077 143 N HN 0.194 nan 8.380 nan 0.000 0.462 144 L N 2.693 124.022 121.223 0.177 0.000 2.410 144 L HA 0.194 4.367 4.340 -0.279 0.000 0.273 144 L C -0.491 176.422 176.870 0.072 0.000 1.152 144 L CA 0.185 55.092 54.840 0.112 0.000 0.855 144 L CB 0.181 42.336 42.059 0.159 0.000 1.129 144 L HN 0.424 nan 8.230 nan 0.000 0.463 145 K N 6.856 127.277 120.400 0.035 0.000 2.471 145 K HA 0.422 4.574 4.320 -0.279 0.000 0.252 145 K C -1.002 175.611 176.600 0.021 0.000 0.938 145 K CA -0.645 55.671 56.287 0.050 0.000 0.796 145 K CB 2.210 34.741 32.500 0.052 0.000 1.161 145 K HN 0.533 nan 8.250 nan 0.000 0.425 146 I N 2.475 123.070 120.570 0.042 0.000 2.471 146 I HA -0.013 3.989 4.170 -0.279 0.000 0.286 146 I C 0.859 176.973 176.117 -0.005 0.000 1.079 146 I CA 0.339 61.609 61.300 -0.049 0.000 1.398 146 I CB 0.770 38.737 38.000 -0.054 0.000 1.403 146 I HN 0.656 nan 8.210 nan 0.000 0.530 147 S N 3.905 119.531 115.700 -0.123 0.000 2.677 147 S HA 0.526 4.828 4.470 -0.279 0.000 0.304 147 S C -0.611 173.891 174.600 -0.164 0.000 1.108 147 S CA -0.756 57.411 58.200 -0.054 0.000 0.944 147 S CB 1.959 65.163 63.200 0.008 0.000 1.127 147 S HN 0.725 nan 8.310 nan 0.000 0.511 148 D N -0.260 120.088 120.400 -0.087 0.000 4.353 148 D HA -0.162 4.311 4.640 -0.279 0.000 0.242 148 D C -0.985 175.099 176.300 -0.359 0.000 1.063 148 D CA 0.424 54.351 54.000 -0.122 0.000 1.224 148 D CB -1.315 39.443 40.800 -0.070 0.000 0.831 148 D HN 0.547 nan 8.370 nan 0.000 0.405 149 F N 0.771 120.659 119.950 -0.104 0.000 2.730 149 F HA 0.372 4.731 4.527 -0.279 0.000 0.295 149 F C 2.153 177.833 175.800 -0.201 0.000 1.143 149 F CA 0.097 57.988 58.000 -0.182 0.000 1.367 149 F CB 0.727 39.669 39.000 -0.096 0.000 0.970 149 F HN 0.377 nan 8.300 nan 0.000 0.514 150 G N -0.168 108.559 108.800 -0.122 0.000 2.484 150 G HA2 -0.097 3.696 3.960 -0.279 0.000 0.218 150 G HA3 -0.097 3.696 3.960 -0.279 0.000 0.218 150 G C 1.356 176.190 174.900 -0.110 0.000 1.130 150 G CA 0.524 45.540 45.100 -0.141 0.000 0.784 150 G HN 0.417 nan 8.290 nan 0.000 0.543 151 L N 0.266 121.403 121.223 -0.143 0.000 2.693 151 L HA 0.421 4.594 4.340 -0.279 0.000 0.235 151 L C 1.525 178.343 176.870 -0.087 0.000 1.127 151 L CA -0.459 54.319 54.840 -0.102 0.000 0.914 151 L CB 0.386 42.387 42.059 -0.098 0.000 1.193 151 L HN 0.169 nan 8.230 nan 0.000 0.502 152 A N -0.175 122.591 122.820 -0.090 0.000 2.386 152 A HA 0.513 4.665 4.320 -0.279 0.000 0.248 152 A C 0.162 177.774 177.584 0.047 0.000 1.082 152 A CA 0.401 52.447 52.037 0.016 0.000 0.789 152 A CB 0.669 19.777 19.000 0.179 0.000 1.025 152 A HN 0.098 nan 8.150 nan 0.000 0.490 153 T N -0.314 114.294 114.554 0.090 0.000 2.792 153 T HA 0.446 4.629 4.350 -0.279 0.000 0.303 153 T C -1.145 173.627 174.700 0.119 0.000 1.310 153 T CA -0.415 61.727 62.100 0.070 0.000 1.007 153 T CB 1.029 69.922 68.868 0.042 0.000 1.335 153 T HN 0.705 nan 8.240 nan 0.000 0.504 154 V N 4.547 124.499 119.914 0.063 0.000 2.488 154 V HA 0.312 4.264 4.120 -0.279 0.000 0.277 154 V C 0.760 176.913 176.094 0.100 0.000 1.046 154 V CA 0.144 62.474 62.300 0.051 0.000 0.986 154 V CB 0.299 32.114 31.823 -0.013 0.000 0.989 154 V HN 0.844 nan 8.190 nan 0.000 0.475 155 F N 2.952 122.906 119.950 0.007 0.000 2.724 155 F HA 0.516 4.875 4.527 -0.280 0.000 0.306 155 F C 0.705 176.510 175.800 0.009 0.000 1.100 155 F CA -0.384 57.610 58.000 -0.010 0.000 1.255 155 F CB 0.320 39.305 39.000 -0.025 0.000 1.072 155 F HN 0.311 nan 8.300 nan 0.000 0.589 156 R N 0.780 120.882 120.500 -0.663 0.000 2.514 156 R HA 0.387 4.560 4.340 -0.279 0.000 0.296 156 R C -2.442 173.753 176.300 -0.176 0.000 1.012 156 R CA -0.654 55.173 56.100 -0.456 0.000 0.897 156 R CB 1.737 31.610 30.300 -0.712 0.000 1.184 156 R HN 0.258 nan 8.270 nan 0.000 0.440 157 Y N 3.283 123.465 120.300 -0.196 0.000 2.433 157 Y HA 0.195 4.577 4.550 -0.281 0.000 0.337 157 Y C -0.340 175.500 175.900 -0.100 0.000 1.026 157 Y CA -0.587 57.430 58.100 -0.138 0.000 1.037 157 Y CB 1.655 40.051 38.460 -0.106 0.000 1.245 157 Y HN 0.908 nan 8.280 nan 0.000 0.443 158 N N 4.066 122.504 118.700 -0.437 0.000 2.716 158 N HA -0.347 4.225 4.740 -0.279 0.000 0.250 158 N C -0.153 175.279 175.510 -0.131 0.000 1.033 158 N CA 0.943 53.837 53.050 -0.261 0.000 0.727 158 N CB -0.879 37.520 38.487 -0.147 0.000 0.950 158 N HN 0.781 nan 8.380 nan 0.000 0.541 159 N N -0.996 117.621 118.700 -0.139 0.000 2.708 159 N HA -0.227 4.345 4.740 -0.279 0.000 0.251 159 N C -1.213 174.269 175.510 -0.048 0.000 1.123 159 N CA 1.061 54.057 53.050 -0.089 0.000 0.739 159 N CB -0.099 38.346 38.487 -0.070 0.000 1.113 159 N HN 0.318 nan 8.380 nan 0.000 0.561 160 R N 1.142 121.621 120.500 -0.036 0.000 2.393 160 R HA 0.254 4.427 4.340 -0.279 0.000 0.315 160 R C -0.567 175.735 176.300 0.003 0.000 0.952 160 R CA -0.463 55.635 56.100 -0.003 0.000 0.842 160 R CB 1.129 31.437 30.300 0.012 0.000 1.163 160 R HN 0.331 nan 8.270 nan 0.000 0.450 161 E N 2.604 122.824 120.200 0.033 0.000 2.316 161 E HA 0.048 4.230 4.350 -0.279 0.000 0.275 161 E C -0.371 176.264 176.600 0.059 0.000 1.029 161 E CA -0.174 56.273 56.400 0.078 0.000 0.871 161 E CB 0.936 30.736 29.700 0.168 0.000 1.022 161 E HN 0.261 nan 8.360 nan 0.000 0.418 162 R N 5.120 125.660 120.500 0.066 0.000 2.338 162 R HA 0.284 4.456 4.340 -0.279 0.000 0.317 162 R C -0.712 175.581 176.300 -0.012 0.000 0.968 162 R CA -0.583 55.526 56.100 0.014 0.000 0.849 162 R CB 0.560 30.861 30.300 0.002 0.000 1.128 162 R HN 0.474 nan 8.270 nan 0.000 0.448 163 L N 5.416 126.573 121.223 -0.109 0.000 2.397 163 L HA 0.248 4.420 4.340 -0.279 0.000 0.271 163 L C 0.025 176.719 176.870 -0.294 0.000 1.148 163 L CA -0.385 54.315 54.840 -0.233 0.000 0.825 163 L CB 0.757 42.644 42.059 -0.286 0.000 1.117 163 L HN 0.499 nan 8.230 nan 0.000 0.456 164 L N 3.432 124.365 121.223 -0.484 0.000 2.357 164 L HA 0.320 4.493 4.340 -0.279 0.000 0.273 164 L C 0.897 177.176 176.870 -0.984 0.000 1.080 164 L CA -0.304 54.152 54.840 -0.641 0.000 0.803 164 L CB 0.927 42.620 42.059 -0.610 0.000 1.174 164 L HN 0.785 nan 8.230 nan 0.000 0.443 165 N N 0.643 119.008 118.700 -0.558 0.000 2.166 165 N HA 0.000 4.573 4.740 -0.279 0.000 0.222 165 N C 0.215 175.686 175.510 -0.065 0.000 1.282 165 N CA -0.408 52.443 53.050 -0.331 0.000 0.890 165 N CB 0.881 39.262 38.487 -0.178 0.000 1.114 165 N HN 0.450 nan 8.380 nan 0.000 0.494 166 K N 1.532 121.904 120.400 -0.046 0.000 2.368 166 K HA 0.191 4.343 4.320 -0.279 0.000 0.282 166 K C -0.311 176.402 176.600 0.189 0.000 1.035 166 K CA -0.104 56.217 56.287 0.056 0.000 0.973 166 K CB 0.831 33.344 32.500 0.022 0.000 0.957 166 K HN 0.051 nan 8.250 nan 0.000 0.474 167 M N 5.773 125.457 119.600 0.139 0.000 2.094 167 M HA 0.161 4.473 4.480 -0.279 0.000 0.348 167 M C -0.486 175.857 176.300 0.072 0.000 1.267 167 M CA -0.540 54.830 55.300 0.117 0.000 1.125 167 M CB 0.012 32.648 32.600 0.060 0.000 1.527 167 M HN 0.773 nan 8.290 nan 0.000 0.447 168 C N 1.006 120.351 119.300 0.075 0.000 3.323 168 C HA 1.044 5.337 4.460 -0.279 0.000 0.324 168 C C 0.303 175.322 174.990 0.048 0.000 1.428 168 C CA 0.129 59.178 59.018 0.051 0.000 1.368 168 C CB 1.120 28.888 27.740 0.046 0.000 1.731 168 C HN 1.088 nan 8.230 nan 0.000 0.455 169 G N 0.572 109.398 108.800 0.044 0.000 2.337 169 G HA2 0.379 4.171 3.960 -0.279 0.000 0.197 169 G HA3 0.379 4.171 3.960 -0.279 0.000 0.197 169 G C -0.766 174.175 174.900 0.069 0.000 1.238 169 G CA -0.012 45.123 45.100 0.059 0.000 1.119 169 G HN 1.581 nan 8.290 nan 0.000 0.514 170 T N 1.329 115.953 114.554 0.117 0.000 2.840 170 T HA 0.487 4.669 4.350 -0.279 0.000 0.287 170 T C 1.245 176.068 174.700 0.206 0.000 0.991 170 T CA -0.381 61.816 62.100 0.161 0.000 0.964 170 T CB 1.749 70.737 68.868 0.200 0.000 0.954 170 T HN 0.651 nan 8.240 nan 0.000 0.438 171 L N 4.653 125.953 121.223 0.130 0.000 2.010 171 L HA -0.045 4.128 4.340 -0.279 0.000 0.219 171 L C -0.685 176.260 176.870 0.125 0.000 1.077 171 L CA 1.928 56.823 54.840 0.093 0.000 0.773 171 L CB -1.470 40.623 42.059 0.056 0.000 0.892 171 L HN 0.479 nan 8.230 nan 0.000 0.436 172 P HA -0.143 nan 4.420 nan 0.000 0.222 172 P C 0.832 178.057 177.300 -0.124 0.000 1.147 172 P CA 1.409 64.483 63.100 -0.044 0.000 0.790 172 P CB -0.077 31.459 31.700 -0.274 0.000 0.780 173 Y N -2.445 117.962 120.300 0.178 0.000 2.458 173 Y HA 0.170 4.553 4.550 -0.277 0.000 0.256 173 Y C 1.118 177.204 175.900 0.310 0.000 1.159 173 Y CA -0.348 57.889 58.100 0.229 0.000 1.261 173 Y CB -0.003 38.541 38.460 0.139 0.000 1.119 173 Y HN -0.309 nan 8.280 nan 0.000 0.524 174 V N 1.518 121.609 119.914 0.296 0.000 2.686 174 V HA 0.437 4.389 4.120 -0.279 0.000 0.295 174 V C 0.448 176.400 176.094 -0.238 0.000 1.055 174 V CA -0.885 61.453 62.300 0.064 0.000 1.050 174 V CB 0.756 32.565 31.823 -0.023 0.000 0.984 174 V HN 0.267 nan 8.190 nan 0.000 0.482 175 A N 8.317 130.811 122.820 -0.543 0.000 2.371 175 A HA 0.484 4.636 4.320 -0.279 0.000 0.257 175 A C -1.045 175.990 177.584 -0.915 0.000 1.089 175 A CA -1.071 50.231 52.037 -1.225 0.000 0.794 175 A CB 0.140 18.705 19.000 -0.724 0.000 1.029 175 A HN 0.722 nan 8.150 nan 0.000 0.488 176 P HA -0.223 nan 4.420 nan 0.000 0.218 176 P C 1.070 178.094 177.300 -0.460 0.000 1.148 176 P CA 1.611 64.311 63.100 -0.668 0.000 0.822 176 P CB 0.050 31.398 31.700 -0.586 0.000 0.784 177 E N 1.152 121.087 120.200 -0.441 0.000 2.153 177 E HA -0.168 4.014 4.350 -0.279 0.000 0.194 177 E C 1.960 178.288 176.600 -0.453 0.000 0.988 177 E CA 1.229 57.434 56.400 -0.325 0.000 0.811 177 E CB -1.252 28.321 29.700 -0.211 0.000 0.746 177 E HN 0.260 nan 8.360 nan 0.000 0.466 178 L N -0.681 120.094 121.223 -0.746 0.000 2.291 178 L HA 0.085 4.257 4.340 -0.279 0.000 0.214 178 L C 2.095 178.744 176.870 -0.369 0.000 1.120 178 L CA 1.250 55.538 54.840 -0.919 0.000 0.799 178 L CB -0.566 40.789 42.059 -1.174 0.000 0.925 178 L HN 0.016 nan 8.230 nan 0.000 0.446 179 L N -1.147 119.891 121.223 -0.309 0.000 2.477 179 L HA 0.129 4.301 4.340 -0.279 0.000 0.220 179 L C 2.324 179.110 176.870 -0.141 0.000 1.106 179 L CA 0.526 55.250 54.840 -0.193 0.000 0.851 179 L CB -0.215 41.718 42.059 -0.211 0.000 0.994 179 L HN 0.258 nan 8.230 nan 0.000 0.462 180 K N -0.620 119.689 120.400 -0.151 0.000 2.350 180 K HA 0.189 4.342 4.320 -0.279 0.000 0.196 180 K C 0.289 176.865 176.600 -0.041 0.000 1.084 180 K CA 0.107 56.338 56.287 -0.093 0.000 0.967 180 K CB 0.711 33.148 32.500 -0.105 0.000 0.950 180 K HN 0.094 nan 8.250 nan 0.000 0.512 181 R N 0.191 120.681 120.500 -0.017 0.000 2.778 181 R HA 0.302 4.475 4.340 -0.279 0.000 0.277 181 R C 0.461 176.835 176.300 0.124 0.000 0.977 181 R CA -0.559 55.573 56.100 0.054 0.000 0.950 181 R CB 1.323 31.672 30.300 0.082 0.000 1.165 181 R HN -0.022 nan 8.270 nan 0.000 0.474 182 R N 0.701 121.253 120.500 0.088 0.000 2.073 182 R HA -0.031 4.141 4.340 -0.279 0.000 0.229 182 R C -0.120 176.218 176.300 0.064 0.000 1.120 182 R CA 1.443 57.586 56.100 0.071 0.000 0.967 182 R CB 0.477 30.788 30.300 0.019 0.000 0.862 182 R HN 0.584 nan 8.270 nan 0.000 0.436 183 E N -0.903 119.324 120.200 0.045 0.000 2.288 183 E HA 0.331 4.514 4.350 -0.279 0.000 0.268 183 E C -1.500 175.104 176.600 0.007 0.000 0.885 183 E CA -0.791 55.536 56.400 -0.122 0.000 0.767 183 E CB 2.036 31.643 29.700 -0.155 0.000 1.220 183 E HN 0.071 nan 8.360 nan 0.000 0.427 184 F N -1.855 118.030 119.950 -0.108 0.000 2.678 184 F HA 0.409 4.768 4.527 -0.280 0.000 0.308 184 F C -0.487 175.231 175.800 -0.137 0.000 1.118 184 F CA -1.219 56.722 58.000 -0.100 0.000 0.959 184 F CB 0.759 39.729 39.000 -0.051 0.000 1.305 184 F HN 0.300 nan 8.300 nan 0.000 0.443 185 H N 1.261 120.420 119.070 0.148 0.000 2.732 185 H HA 0.390 4.778 4.556 -0.279 0.000 0.351 185 H C 0.677 176.032 175.328 0.045 0.000 1.090 185 H CA 0.650 56.725 56.048 0.047 0.000 1.431 185 H CB 1.951 31.732 29.762 0.032 0.000 1.447 185 H HN 0.956 nan 8.280 nan 0.000 0.582 186 A N 3.538 126.340 122.820 -0.030 0.000 1.897 186 A HA -0.120 4.032 4.320 -0.279 0.000 0.215 186 A C 2.141 179.532 177.584 -0.322 0.000 1.181 186 A CA 1.169 53.076 52.037 -0.217 0.000 0.620 186 A CB -0.205 18.469 19.000 -0.543 0.000 0.821 186 A HN 0.803 nan 8.150 nan 0.000 0.443 187 E N -0.337 119.558 120.200 -0.508 0.000 2.051 187 E HA -0.142 4.040 4.350 -0.279 0.000 0.192 187 E C -0.655 175.934 176.600 -0.018 0.000 0.991 187 E CA 1.499 57.623 56.400 -0.461 0.000 0.799 187 E CB -0.886 28.555 29.700 -0.432 0.000 0.748 187 E HN 0.469 nan 8.360 nan 0.000 0.449 188 P HA -0.116 nan 4.420 nan 0.000 0.220 188 P C 1.286 178.700 177.300 0.190 0.000 1.148 188 P CA 0.836 64.019 63.100 0.138 0.000 0.803 188 P CB 0.111 31.886 31.700 0.126 0.000 0.782 189 V N 0.356 120.352 119.914 0.136 0.000 2.307 189 V HA -0.221 3.731 4.120 -0.279 0.000 0.245 189 V C 1.995 178.221 176.094 0.220 0.000 1.045 189 V CA 2.107 64.487 62.300 0.132 0.000 1.024 189 V CB -1.154 30.716 31.823 0.079 0.000 0.651 189 V HN 0.097 nan 8.190 nan 0.000 0.449 190 D N 0.003 120.531 120.400 0.213 0.000 2.144 190 D HA -0.113 4.359 4.640 -0.279 0.000 0.200 190 D C 2.189 178.638 176.300 0.249 0.000 0.978 190 D CA 1.083 55.233 54.000 0.249 0.000 0.833 190 D CB -0.217 40.789 40.800 0.342 0.000 0.961 190 D HN 0.295 nan 8.370 nan 0.000 0.470 191 V N 0.923 120.997 119.914 0.267 0.000 2.295 191 V HA -0.207 3.745 4.120 -0.279 0.000 0.246 191 V C 2.196 178.467 176.094 0.294 0.000 1.049 191 V CA 1.374 63.824 62.300 0.250 0.000 1.024 191 V CB -0.448 31.515 31.823 0.233 0.000 0.648 191 V HN 0.399 nan 8.190 nan 0.000 0.447 192 W N 1.680 123.073 121.300 0.156 0.000 2.333 192 W HA -0.263 4.229 4.660 -0.280 0.000 0.316 192 W C 2.820 179.446 176.519 0.179 0.000 1.215 192 W CA 2.780 60.225 57.345 0.167 0.000 1.278 192 W CB -0.716 28.831 29.460 0.145 0.000 1.154 192 W HN 0.512 nan 8.180 nan 0.000 0.486 193 S N 0.266 116.258 115.700 0.486 0.000 2.383 193 S HA -0.249 4.053 4.470 -0.279 0.000 0.229 193 S C 2.017 176.772 174.600 0.259 0.000 1.030 193 S CA 1.654 60.091 58.200 0.395 0.000 1.002 193 S CB -1.375 62.026 63.200 0.335 0.000 0.829 193 S HN 0.290 nan 8.310 nan 0.000 0.467 194 C N 1.956 121.388 119.300 0.221 0.000 2.425 194 C HA 0.099 4.391 4.460 -0.279 0.000 0.277 194 C C 3.059 178.221 174.990 0.287 0.000 1.280 194 C CA 0.448 59.613 59.018 0.245 0.000 1.744 194 C CB -1.951 25.923 27.740 0.223 0.000 1.989 194 C HN 0.792 nan 8.230 nan 0.000 0.491 195 G N 0.701 109.584 108.800 0.138 0.000 2.402 195 G HA2 -0.117 3.676 3.960 -0.279 0.000 0.216 195 G HA3 -0.117 3.676 3.960 -0.279 0.000 0.216 195 G C 1.387 176.189 174.900 -0.162 0.000 1.162 195 G CA 0.665 45.736 45.100 -0.048 0.000 0.777 195 G HN 0.411 nan 8.290 nan 0.000 0.539 196 I N 1.015 121.493 120.570 -0.154 0.000 2.315 196 I HA -0.097 3.906 4.170 -0.279 0.000 0.248 196 I C 2.910 178.995 176.117 -0.054 0.000 1.117 196 I CA 0.680 61.862 61.300 -0.197 0.000 1.404 196 I CB -1.163 36.750 38.000 -0.144 0.000 1.071 196 I HN 0.025 nan 8.210 nan 0.000 0.419 197 V N 0.994 120.989 119.914 0.136 0.000 2.343 197 V HA -0.259 3.693 4.120 -0.279 0.000 0.247 197 V C 2.606 178.731 176.094 0.053 0.000 1.051 197 V CA 1.415 63.809 62.300 0.156 0.000 1.036 197 V CB -0.479 31.448 31.823 0.173 0.000 0.654 197 V HN 0.375 nan 8.190 nan 0.000 0.451 198 L N -0.275 120.958 121.223 0.018 0.000 2.046 198 L HA -0.197 3.976 4.340 -0.279 0.000 0.208 198 L C 2.598 179.338 176.870 -0.217 0.000 1.077 198 L CA 2.236 56.999 54.840 -0.129 0.000 0.747 198 L CB -0.602 41.240 42.059 -0.362 0.000 0.896 198 L HN 0.417 nan 8.230 nan 0.000 0.432 199 T N -0.056 114.344 114.554 -0.257 0.000 2.684 199 T HA -0.196 3.987 4.350 -0.279 0.000 0.267 199 T C 1.876 176.384 174.700 -0.320 0.000 1.036 199 T CA 1.387 63.279 62.100 -0.347 0.000 1.148 199 T CB -0.288 68.292 68.868 -0.479 0.000 0.863 199 T HN 0.523 nan 8.240 nan 0.000 0.436 200 A N 1.412 124.087 122.820 -0.243 0.000 1.902 200 A HA -0.028 4.125 4.320 -0.279 0.000 0.217 200 A C 2.359 179.853 177.584 -0.151 0.000 1.181 200 A CA 1.465 53.387 52.037 -0.191 0.000 0.623 200 A CB -0.675 18.275 19.000 -0.083 0.000 0.818 200 A HN 0.446 nan 8.150 nan 0.000 0.443 201 M N -0.940 118.601 119.600 -0.099 0.000 2.213 201 M HA -0.054 4.258 4.480 -0.279 0.000 0.263 201 M C 1.692 177.946 176.300 -0.077 0.000 1.062 201 M CA 1.250 56.518 55.300 -0.052 0.000 1.105 201 M CB -0.306 32.314 32.600 0.033 0.000 1.385 201 M HN 0.361 nan 8.290 nan 0.000 0.417 202 L N -1.569 119.570 121.223 -0.139 0.000 2.513 202 L HA 0.139 4.312 4.340 -0.279 0.000 0.222 202 L C 2.079 178.846 176.870 -0.172 0.000 1.096 202 L CA 0.110 54.859 54.840 -0.152 0.000 0.857 202 L CB -0.125 41.803 42.059 -0.218 0.000 1.026 202 L HN 0.185 nan 8.230 nan 0.000 0.469 203 A N -1.150 121.542 122.820 -0.213 0.000 2.226 203 A HA 0.450 4.603 4.320 -0.279 0.000 0.207 203 A C 1.577 179.033 177.584 -0.213 0.000 1.293 203 A CA 0.631 52.527 52.037 -0.236 0.000 0.968 203 A CB 0.373 19.165 19.000 -0.346 0.000 1.044 203 A HN 0.314 nan 8.150 nan 0.000 0.493 204 G N 0.399 109.077 108.800 -0.204 0.000 2.160 204 G HA2 -0.211 3.581 3.960 -0.279 0.000 0.251 204 G HA3 -0.211 3.581 3.960 -0.279 0.000 0.251 204 G C -0.174 174.602 174.900 -0.208 0.000 1.008 204 G CA 0.854 45.839 45.100 -0.192 0.000 0.724 204 G HN 1.347 nan 8.290 nan 0.000 0.514 205 E N -1.290 118.759 120.200 -0.251 0.000 2.392 205 E HA 0.675 4.857 4.350 -0.279 0.000 0.279 205 E C -1.165 175.226 176.600 -0.350 0.000 0.964 205 E CA -1.435 54.806 56.400 -0.264 0.000 0.777 205 E CB 0.993 30.537 29.700 -0.261 0.000 1.249 205 E HN 0.051 nan 8.360 nan 0.000 0.449 206 L N 3.139 124.163 121.223 -0.332 0.000 2.326 206 L HA 0.304 4.477 4.340 -0.279 0.000 0.278 206 L C -1.243 175.303 176.870 -0.540 0.000 1.092 206 L CA -2.314 52.252 54.840 -0.456 0.000 0.810 206 L CB 0.449 42.277 42.059 -0.384 0.000 1.153 206 L HN 0.657 nan 8.230 nan 0.000 0.439 207 P HA -0.090 nan 4.420 nan 0.000 0.217 207 P C -0.794 176.289 177.300 -0.362 0.000 1.150 207 P CA 1.084 63.667 63.100 -0.861 0.000 0.832 207 P CB 0.161 30.956 31.700 -1.508 0.000 0.787 208 W N -2.404 118.849 121.300 -0.079 0.000 3.137 208 W HA 0.430 4.922 4.660 -0.279 0.000 0.324 208 W C 0.057 176.546 176.519 -0.049 0.000 1.253 208 W CA -0.849 56.490 57.345 -0.010 0.000 1.183 208 W CB -0.391 29.127 29.460 0.098 0.000 1.424 208 W HN -0.427 nan 8.180 nan 0.000 0.566 209 D N 0.584 121.133 120.400 0.249 0.000 2.144 209 D HA -0.091 4.381 4.640 -0.279 0.000 0.200 209 D C 0.307 176.709 176.300 0.171 0.000 0.978 209 D CA 1.656 55.740 54.000 0.139 0.000 0.833 209 D CB 0.284 41.138 40.800 0.089 0.000 0.961 209 D HN 0.540 nan 8.370 nan 0.000 0.470 210 Q N -1.267 118.657 119.800 0.206 0.000 2.479 210 Q HA 0.335 4.507 4.340 -0.279 0.000 0.276 210 Q C -3.027 172.817 176.000 -0.259 0.000 0.989 210 Q CA -1.681 54.157 55.803 0.059 0.000 0.864 210 Q CB 2.165 30.883 28.738 -0.033 0.000 1.444 210 Q HN -0.208 nan 8.270 nan 0.000 0.388 211 P HA 0.107 nan 4.420 nan 0.000 0.230 211 P C -0.865 175.718 177.300 -1.196 0.000 1.791 211 P CA 0.198 62.449 63.100 -1.415 0.000 1.020 211 P CB 0.095 31.161 31.700 -1.057 0.000 1.977 212 S N 0.427 115.711 115.700 -0.695 0.000 2.600 212 S HA 0.243 4.545 4.470 -0.279 0.000 0.300 212 S C 0.981 175.568 174.600 -0.022 0.000 1.087 212 S CA -0.663 57.358 58.200 -0.297 0.000 0.965 212 S CB 1.527 64.624 63.200 -0.170 0.000 1.089 212 S HN 0.212 nan 8.310 nan 0.000 0.496 213 D N 1.679 122.105 120.400 0.043 0.000 2.218 213 D HA -0.099 4.374 4.640 -0.279 0.000 0.204 213 D C 1.898 178.232 176.300 0.056 0.000 0.976 213 D CA 1.344 55.398 54.000 0.090 0.000 0.853 213 D CB -0.058 40.771 40.800 0.048 0.000 0.939 213 D HN 0.580 nan 8.370 nan 0.000 0.481 214 S N -0.388 115.326 115.700 0.024 0.000 2.481 214 S HA -0.089 4.213 4.470 -0.279 0.000 0.231 214 S C 1.208 175.831 174.600 0.039 0.000 0.996 214 S CA -0.166 58.047 58.200 0.022 0.000 0.942 214 S CB -0.329 62.873 63.200 0.004 0.000 0.768 214 S HN 0.190 nan 8.310 nan 0.000 0.520 215 C N 2.781 122.112 119.300 0.052 0.000 2.373 215 C HA 0.449 4.742 4.460 -0.279 0.000 0.354 215 C C 1.819 176.888 174.990 0.131 0.000 1.249 215 C CA -0.542 58.529 59.018 0.088 0.000 1.784 215 C CB 0.159 27.946 27.740 0.078 0.000 2.408 215 C HN 0.690 nan 8.230 nan 0.000 0.542 216 Q N 3.073 122.943 119.800 0.117 0.000 2.096 216 Q HA -0.169 4.003 4.340 -0.279 0.000 0.204 216 Q C 1.723 177.823 176.000 0.166 0.000 0.982 216 Q CA 2.291 58.164 55.803 0.116 0.000 0.850 216 Q CB 0.004 28.798 28.738 0.093 0.000 0.901 216 Q HN 0.872 nan 8.270 nan 0.000 0.422 217 E N -1.240 119.098 120.200 0.230 0.000 2.110 217 E HA -0.162 4.021 4.350 -0.279 0.000 0.193 217 E C 1.520 178.418 176.600 0.497 0.000 0.988 217 E CA 1.195 57.803 56.400 0.345 0.000 0.804 217 E CB -0.376 29.546 29.700 0.370 0.000 0.745 217 E HN 0.500 nan 8.360 nan 0.000 0.458 218 Y N 0.544 120.975 120.300 0.219 0.000 2.263 218 Y HA -0.110 4.273 4.550 -0.279 0.000 0.292 218 Y C 2.151 178.072 175.900 0.034 0.000 1.130 218 Y CA 1.294 59.344 58.100 -0.083 0.000 1.179 218 Y CB -0.132 38.011 38.460 -0.529 0.000 0.998 218 Y HN -0.068 nan 8.280 nan 0.000 0.532 219 S N 0.147 115.855 115.700 0.012 0.000 2.383 219 S HA -0.164 4.139 4.470 -0.279 0.000 0.227 219 S C 1.445 176.017 174.600 -0.047 0.000 1.026 219 S CA 1.364 59.526 58.200 -0.063 0.000 0.981 219 S CB -0.290 62.920 63.200 0.016 0.000 0.818 219 S HN 0.525 nan 8.310 nan 0.000 0.472 220 D N 0.361 120.797 120.400 0.060 0.000 2.178 220 D HA -0.088 4.384 4.640 -0.279 0.000 0.202 220 D C 1.433 177.765 176.300 0.053 0.000 0.974 220 D CA 0.525 54.564 54.000 0.064 0.000 0.841 220 D CB -0.244 40.630 40.800 0.123 0.000 0.953 220 D HN 0.557 nan 8.370 nan 0.000 0.478 221 W N 1.984 123.231 121.300 -0.088 0.000 2.381 221 W HA -0.117 4.376 4.660 -0.278 0.000 0.301 221 W C 1.500 177.841 176.519 -0.297 0.000 1.205 221 W CA 0.740 57.950 57.345 -0.225 0.000 1.285 221 W CB 0.068 29.504 29.460 -0.040 0.000 1.133 221 W HN -0.082 nan 8.180 nan 0.000 0.521 222 K N 0.507 120.653 120.400 -0.423 0.000 2.211 222 K HA -0.178 3.974 4.320 -0.279 0.000 0.203 222 K C 1.460 177.857 176.600 -0.339 0.000 1.050 222 K CA 1.342 57.349 56.287 -0.465 0.000 0.945 222 K CB -0.234 32.033 32.500 -0.387 0.000 0.732 222 K HN 0.185 nan 8.250 nan 0.000 0.451 223 E N 0.542 120.595 120.200 -0.244 0.000 2.489 223 E HA -0.016 4.166 4.350 -0.279 0.000 0.193 223 E C -0.536 175.957 176.600 -0.179 0.000 1.057 223 E CA 0.034 56.336 56.400 -0.163 0.000 0.866 223 E CB 0.162 29.813 29.700 -0.081 0.000 0.916 223 E HN 0.049 nan 8.360 nan 0.000 0.500 224 K N 0.163 120.380 120.400 -0.306 0.000 3.117 224 K HA -0.218 3.934 4.320 -0.279 0.000 0.269 224 K C -0.738 175.767 176.600 -0.159 0.000 1.098 224 K CA 0.535 56.639 56.287 -0.305 0.000 0.785 224 K CB -1.226 31.126 32.500 -0.247 0.000 1.242 224 K HN 0.049 nan 8.250 nan 0.000 0.491 225 K N 1.045 121.339 120.400 -0.178 0.000 2.480 225 K HA 0.020 4.172 4.320 -0.279 0.000 0.241 225 K C 0.992 177.398 176.600 -0.324 0.000 1.261 225 K CA 0.503 56.580 56.287 -0.350 0.000 1.193 225 K CB -0.037 32.195 32.500 -0.446 0.000 1.598 225 K HN 0.315 nan 8.250 nan 0.000 0.278 226 T N -2.344 112.159 114.554 -0.084 0.000 3.160 226 T HA -0.122 4.061 4.350 -0.279 0.000 0.257 226 T C 1.459 176.275 174.700 0.192 0.000 1.147 226 T CA 0.330 62.507 62.100 0.129 0.000 1.064 226 T CB -0.456 68.514 68.868 0.170 0.000 0.949 226 T HN 0.555 nan 8.240 nan 0.000 0.526 227 Y N 0.354 120.761 120.300 0.179 0.000 2.529 227 Y HA 0.564 4.947 4.550 -0.279 0.000 0.290 227 Y C 0.575 176.556 175.900 0.135 0.000 1.177 227 Y CA -1.207 56.971 58.100 0.130 0.000 1.305 227 Y CB -0.772 37.737 38.460 0.082 0.000 1.047 227 Y HN 0.129 nan 8.280 nan 0.000 0.522 228 L N 0.703 121.895 121.223 -0.051 0.000 2.454 228 L HA 0.166 4.339 4.340 -0.279 0.000 0.256 228 L C 1.564 178.442 176.870 0.014 0.000 1.136 228 L CA -0.517 54.331 54.840 0.013 0.000 0.804 228 L CB 0.339 42.381 42.059 -0.029 0.000 1.181 228 L HN 0.088 nan 8.230 nan 0.000 0.469 229 N N 1.618 120.287 118.700 -0.051 0.000 2.100 229 N HA -0.201 4.372 4.740 -0.279 0.000 0.199 229 N C -1.109 174.245 175.510 -0.260 0.000 1.017 229 N CA 2.437 55.410 53.050 -0.128 0.000 0.890 229 N CB -1.121 37.288 38.487 -0.130 0.000 1.080 229 N HN 0.495 nan 8.380 nan 0.000 0.525 230 P HA -0.098 nan 4.420 nan 0.000 0.215 230 P C 1.242 178.167 177.300 -0.624 0.000 1.157 230 P CA 1.586 64.227 63.100 -0.764 0.000 0.859 230 P CB -0.608 30.284 31.700 -1.347 0.000 0.786 231 W N 2.135 123.356 121.300 -0.132 0.000 2.436 231 W HA 0.013 4.505 4.660 -0.279 0.000 0.284 231 W C 2.380 178.867 176.519 -0.053 0.000 1.225 231 W CA 0.622 57.908 57.345 -0.098 0.000 1.271 231 W CB -0.980 28.477 29.460 -0.006 0.000 1.114 231 W HN 0.044 nan 8.180 nan 0.000 0.559 232 K N 1.256 121.729 120.400 0.123 0.000 2.365 232 K HA -0.004 4.149 4.320 -0.279 0.000 0.199 232 K C 1.256 177.870 176.600 0.025 0.000 1.045 232 K CA 1.125 57.468 56.287 0.093 0.000 0.962 232 K CB -0.304 32.255 32.500 0.099 0.000 0.759 232 K HN 0.082 nan 8.250 nan 0.000 0.469 233 K N 0.357 120.735 120.400 -0.036 0.000 2.387 233 K HA 0.212 4.365 4.320 -0.279 0.000 0.198 233 K C 1.197 177.753 176.600 -0.072 0.000 1.022 233 K CA 0.006 56.255 56.287 -0.062 0.000 1.128 233 K CB 0.262 32.699 32.500 -0.106 0.000 0.853 233 K HN 0.167 nan 8.250 nan 0.000 0.523 234 I N 0.304 120.840 120.570 -0.057 0.000 2.729 234 I HA -0.025 3.977 4.170 -0.279 0.000 0.256 234 I C -0.285 175.778 176.117 -0.090 0.000 1.115 234 I CA 0.288 61.530 61.300 -0.096 0.000 1.446 234 I CB 0.385 38.325 38.000 -0.100 0.000 1.176 234 I HN 0.172 nan 8.210 nan 0.000 0.446 235 D N -1.256 119.121 120.400 -0.038 0.000 10.686 235 D HA -0.173 4.299 4.640 -0.279 0.000 0.307 235 D C 1.005 177.290 176.300 -0.026 0.000 3.131 235 D CA 0.593 54.579 54.000 -0.024 0.000 2.839 235 D CB 0.077 40.860 40.800 -0.028 0.000 1.208 235 D HN 0.212 nan 8.370 nan 0.000 0.940 236 S N 2.169 117.879 115.700 0.017 0.000 2.365 236 S HA -0.205 4.097 4.470 -0.279 0.000 0.225 236 S C 2.216 176.832 174.600 0.027 0.000 1.039 236 S CA 1.974 60.196 58.200 0.038 0.000 1.033 236 S CB -0.639 62.590 63.200 0.048 0.000 0.887 236 S HN 0.884 nan 8.310 nan 0.000 0.447 237 A N 3.568 126.406 122.820 0.030 0.000 1.845 237 A HA 0.032 4.185 4.320 -0.279 0.000 0.215 237 A C 0.565 178.110 177.584 -0.066 0.000 1.195 237 A CA 1.635 53.718 52.037 0.077 0.000 0.616 237 A CB -1.797 17.341 19.000 0.230 0.000 0.832 237 A HN 0.619 nan 8.150 nan 0.000 0.443 238 P HA -0.112 nan 4.420 nan 0.000 0.219 238 P C 1.759 178.804 177.300 -0.425 0.000 1.150 238 P CA 0.730 63.276 63.100 -0.923 0.000 0.814 238 P CB -0.157 30.639 31.700 -1.507 0.000 0.787 239 L N -0.508 120.587 121.223 -0.213 0.000 2.083 239 L HA -0.144 4.028 4.340 -0.279 0.000 0.209 239 L C 2.455 179.382 176.870 0.096 0.000 1.083 239 L CA 1.730 56.545 54.840 -0.042 0.000 0.752 239 L CB -0.837 41.258 42.059 0.059 0.000 0.899 239 L HN -0.037 nan 8.230 nan 0.000 0.433 240 A N -0.299 122.590 122.820 0.115 0.000 1.933 240 A HA -0.249 3.904 4.320 -0.279 0.000 0.218 240 A C 2.104 179.775 177.584 0.144 0.000 1.175 240 A CA 1.654 53.793 52.037 0.170 0.000 0.628 240 A CB -0.576 18.487 19.000 0.105 0.000 0.814 240 A HN 0.428 nan 8.150 nan 0.000 0.444 241 L N -1.057 120.212 121.223 0.077 0.000 2.056 241 L HA -0.038 4.134 4.340 -0.279 0.000 0.207 241 L C 2.061 178.961 176.870 0.050 0.000 1.078 241 L CA 1.496 56.386 54.840 0.084 0.000 0.749 241 L CB -0.524 41.591 42.059 0.093 0.000 0.901 241 L HN 0.228 nan 8.230 nan 0.000 0.433 242 L N -0.466 120.738 121.223 -0.032 0.000 2.083 242 L HA -0.224 3.949 4.340 -0.279 0.000 0.209 242 L C 2.461 179.387 176.870 0.094 0.000 1.083 242 L CA 1.800 56.601 54.840 -0.065 0.000 0.752 242 L CB -1.202 40.760 42.059 -0.163 0.000 0.899 242 L HN 0.435 nan 8.230 nan 0.000 0.433 243 H N -1.111 118.069 119.070 0.185 0.000 2.456 243 H HA -0.107 4.281 4.556 -0.279 0.000 0.296 243 H C 1.975 177.361 175.328 0.097 0.000 1.079 243 H CA 1.363 57.499 56.048 0.147 0.000 1.322 243 H CB 0.262 30.009 29.762 -0.024 0.000 1.388 243 H HN 0.293 nan 8.280 nan 0.000 0.538 244 K N -0.340 120.182 120.400 0.203 0.000 2.211 244 K HA 0.061 4.213 4.320 -0.279 0.000 0.201 244 K C 1.727 178.419 176.600 0.153 0.000 1.052 244 K CA 0.582 56.960 56.287 0.151 0.000 0.973 244 K CB 0.487 33.062 32.500 0.126 0.000 0.766 244 K HN 0.247 nan 8.250 nan 0.000 0.466 245 I N 1.108 121.756 120.570 0.131 0.000 2.277 245 I HA -0.146 3.856 4.170 -0.279 0.000 0.243 245 I C 1.058 177.220 176.117 0.076 0.000 1.094 245 I CA 0.868 62.233 61.300 0.107 0.000 1.393 245 I CB 0.091 38.123 38.000 0.053 0.000 1.078 245 I HN 0.011 nan 8.210 nan 0.000 0.417 246 L N 2.361 123.587 121.223 0.005 0.000 2.727 246 L HA 0.180 4.352 4.340 -0.279 0.000 0.237 246 L C -0.561 176.568 176.870 0.433 0.000 1.370 246 L CA -0.307 54.449 54.840 -0.141 0.000 1.248 246 L CB -0.368 41.506 42.059 -0.309 0.000 1.556 246 L HN -0.039 nan 8.230 nan 0.000 0.420 247 V N 0.462 120.660 119.914 0.473 0.000 2.394 247 V HA 0.048 4.000 4.120 -0.279 0.000 0.282 247 V C 1.293 177.703 176.094 0.526 0.000 1.031 247 V CA -0.346 62.202 62.300 0.414 0.000 0.881 247 V CB 1.884 33.855 31.823 0.246 0.000 0.982 247 V HN 0.532 nan 8.190 nan 0.000 0.451 248 E N 4.496 124.939 120.200 0.404 0.000 2.049 248 E HA -0.225 3.957 4.350 -0.279 0.000 0.198 248 E C 1.201 177.887 176.600 0.144 0.000 1.007 248 E CA 1.173 57.741 56.400 0.280 0.000 0.809 248 E CB 0.039 29.859 29.700 0.200 0.000 0.749 248 E HN 0.718 nan 8.360 nan 0.000 0.450 249 N N 1.002 119.778 118.700 0.127 0.000 2.427 249 N HA -0.010 4.562 4.740 -0.279 0.000 0.269 249 N C -1.864 173.715 175.510 0.115 0.000 1.235 249 N CA -1.468 51.637 53.050 0.091 0.000 0.934 249 N CB 1.283 39.812 38.487 0.071 0.000 1.121 249 N HN 0.083 nan 8.380 nan 0.000 0.480 250 P HA -0.040 nan 4.420 nan 0.000 0.223 250 P C 0.679 178.033 177.300 0.090 0.000 1.151 250 P CA 0.814 63.983 63.100 0.114 0.000 0.787 250 P CB 0.404 32.167 31.700 0.104 0.000 0.788 251 S N 0.080 115.824 115.700 0.072 0.000 2.436 251 S HA 0.079 4.381 4.470 -0.279 0.000 0.228 251 S C 2.038 176.664 174.600 0.044 0.000 1.014 251 S CA 0.979 59.203 58.200 0.039 0.000 0.950 251 S CB -0.479 62.745 63.200 0.040 0.000 0.784 251 S HN 0.207 nan 8.310 nan 0.000 0.504 252 A N 0.970 123.829 122.820 0.064 0.000 2.238 252 A HA 0.252 4.404 4.320 -0.279 0.000 0.210 252 A C 1.033 178.670 177.584 0.088 0.000 1.179 252 A CA -0.189 51.887 52.037 0.064 0.000 0.827 252 A CB -0.090 18.945 19.000 0.059 0.000 0.856 252 A HN 0.315 nan 8.150 nan 0.000 0.488 253 R N 0.342 120.912 120.500 0.117 0.000 2.590 253 R HA 0.300 4.472 4.340 -0.279 0.000 0.274 253 R C -0.087 176.286 176.300 0.121 0.000 1.061 253 R CA -0.266 55.926 56.100 0.153 0.000 1.081 253 R CB 0.198 30.622 30.300 0.206 0.000 0.984 253 R HN 0.432 nan 8.270 nan 0.000 0.448 254 I N 3.539 124.185 120.570 0.126 0.000 2.815 254 I HA -0.070 3.932 4.170 -0.279 0.000 0.291 254 I C 0.447 176.628 176.117 0.106 0.000 1.209 254 I CA 0.579 61.942 61.300 0.105 0.000 1.431 254 I CB 0.777 38.844 38.000 0.111 0.000 1.351 254 I HN 0.793 nan 8.210 nan 0.000 0.585 255 T N 4.168 118.770 114.554 0.080 0.000 2.881 255 T HA 0.362 4.544 4.350 -0.279 0.000 0.278 255 T C 1.292 176.031 174.700 0.064 0.000 0.982 255 T CA -0.634 61.511 62.100 0.076 0.000 0.989 255 T CB 1.275 70.177 68.868 0.057 0.000 1.058 255 T HN 0.530 nan 8.240 nan 0.000 0.529 256 I N 0.915 121.523 120.570 0.063 0.000 2.226 256 I HA -0.011 3.991 4.170 -0.279 0.000 0.245 256 I C -0.712 175.390 176.117 -0.026 0.000 1.100 256 I CA 0.655 61.965 61.300 0.016 0.000 1.374 256 I CB -1.358 36.652 38.000 0.016 0.000 1.057 256 I HN 0.504 nan 8.210 nan 0.000 0.413 257 P HA -0.177 nan 4.420 nan 0.000 0.217 257 P C 0.852 178.140 177.300 -0.020 0.000 1.148 257 P CA 1.561 64.656 63.100 -0.007 0.000 0.834 257 P CB -0.039 31.672 31.700 0.018 0.000 0.783 258 D N -1.670 118.727 120.400 -0.004 0.000 2.271 258 D HA 0.043 4.516 4.640 -0.279 0.000 0.206 258 D C 1.917 178.210 176.300 -0.011 0.000 0.967 258 D CA 0.454 54.457 54.000 0.005 0.000 0.867 258 D CB -0.454 40.365 40.800 0.031 0.000 0.960 258 D HN 0.176 nan 8.370 nan 0.000 0.509 259 I N 0.716 121.262 120.570 -0.040 0.000 2.286 259 I HA -0.221 3.781 4.170 -0.279 0.000 0.248 259 I C 1.943 177.836 176.117 -0.373 0.000 1.115 259 I CA 1.082 62.333 61.300 -0.082 0.000 1.392 259 I CB -0.002 37.987 38.000 -0.018 0.000 1.065 259 I HN -0.139 nan 8.210 nan 0.000 0.418 260 K N 0.618 120.749 120.400 -0.449 0.000 2.442 260 K HA -0.118 4.035 4.320 -0.279 0.000 0.198 260 K C 1.672 178.203 176.600 -0.116 0.000 1.042 260 K CA 0.886 56.863 56.287 -0.518 0.000 0.958 260 K CB 0.048 32.407 32.500 -0.235 0.000 0.766 260 K HN 0.242 nan 8.250 nan 0.000 0.474 261 K N 0.494 120.866 120.400 -0.046 0.000 2.367 261 K HA 0.002 4.154 4.320 -0.279 0.000 0.194 261 K C -0.122 176.533 176.600 0.092 0.000 1.027 261 K CA -0.065 56.246 56.287 0.040 0.000 1.075 261 K CB 0.305 32.824 32.500 0.031 0.000 0.845 261 K HN 0.110 nan 8.250 nan 0.000 0.529 262 D N 0.817 121.288 120.400 0.118 0.000 2.443 262 D HA -0.038 4.435 4.640 -0.279 0.000 0.239 262 D C 1.173 177.620 176.300 0.246 0.000 1.136 262 D CA 0.097 54.213 54.000 0.194 0.000 0.879 262 D CB 0.949 41.902 40.800 0.254 0.000 1.195 262 D HN -0.059 nan 8.370 nan 0.000 0.443 263 R N 2.795 123.424 120.500 0.214 0.000 2.094 263 R HA -0.195 3.977 4.340 -0.279 0.000 0.239 263 R C 1.747 178.194 176.300 0.244 0.000 1.137 263 R CA 1.837 58.055 56.100 0.197 0.000 0.943 263 R CB -0.431 29.970 30.300 0.168 0.000 0.850 263 R HN 0.795 nan 8.270 nan 0.000 0.433 264 W N 0.167 121.543 121.300 0.126 0.000 2.388 264 W HA -0.225 4.267 4.660 -0.280 0.000 0.294 264 W C 1.850 178.464 176.519 0.158 0.000 1.212 264 W CA 1.511 58.919 57.345 0.105 0.000 1.271 264 W CB -0.593 28.903 29.460 0.061 0.000 1.126 264 W HN 0.200 nan 8.180 nan 0.000 0.535 265 Y N 1.467 121.847 120.300 0.133 0.000 2.207 265 Y HA -0.268 4.114 4.550 -0.280 0.000 0.287 265 Y C 1.837 177.766 175.900 0.050 0.000 1.156 265 Y CA 2.380 60.520 58.100 0.068 0.000 1.182 265 Y CB -0.495 38.130 38.460 0.275 0.000 0.979 265 Y HN -0.068 nan 8.280 nan 0.000 0.521 266 N N 0.372 119.175 118.700 0.172 0.000 2.268 266 N HA 0.009 4.582 4.740 -0.279 0.000 0.204 266 N C -0.328 175.170 175.510 -0.019 0.000 1.124 266 N CA 0.121 53.216 53.050 0.075 0.000 0.838 266 N CB 0.188 38.752 38.487 0.128 0.000 0.994 266 N HN 0.243 nan 8.380 nan 0.000 0.489 267 K N 2.435 122.776 120.400 -0.099 0.000 2.312 267 K HA 0.218 4.370 4.320 -0.279 0.000 0.287 267 K C -2.576 173.942 176.600 -0.137 0.000 1.062 267 K CA -1.605 54.622 56.287 -0.101 0.000 0.934 267 K CB 0.835 33.276 32.500 -0.098 0.000 1.027 267 K HN -0.157 nan 8.250 nan 0.000 0.478 268 P HA 0.049 nan 4.420 nan 0.000 0.271 268 P C -0.468 176.789 177.300 -0.072 0.000 1.233 268 P CA 0.157 63.214 63.100 -0.071 0.000 0.764 268 P CB 0.614 32.289 31.700 -0.041 0.000 0.825 269 L N 1.514 122.683 121.223 -0.091 0.000 3.048 269 L HA 0.282 4.455 4.340 -0.279 0.000 0.278 269 L C 0.666 177.495 176.870 -0.069 0.000 1.057 269 L CA 0.020 54.815 54.840 -0.075 0.000 1.073 269 L CB 0.112 42.111 42.059 -0.099 0.000 1.802 269 L HN 0.142 nan 8.230 nan 0.000 0.562 270 K N 1.664 122.013 120.400 -0.085 0.000 2.235 270 K HA 0.378 4.531 4.320 -0.279 0.000 0.266 270 K C -0.486 176.075 176.600 -0.065 0.000 0.980 270 K CA -0.417 55.820 56.287 -0.082 0.000 0.849 270 K CB 1.127 33.559 32.500 -0.113 0.000 1.098 270 K HN -0.204 nan 8.250 nan 0.000 0.445 271 K N 1.940 122.307 120.400 -0.055 0.000 2.102 271 K HA 0.278 4.431 4.320 -0.279 0.000 0.244 271 K C 0.659 177.230 176.600 -0.048 0.000 1.021 271 K CA -0.376 55.884 56.287 -0.044 0.000 0.913 271 K CB 1.093 33.572 32.500 -0.034 0.000 1.062 271 K HN 0.866 nan 8.250 nan 0.000 0.485 272 G N 0.180 108.957 108.800 -0.038 0.000 2.481 272 G HA2 0.330 4.123 3.960 -0.279 0.000 0.251 272 G HA3 0.330 4.123 3.960 -0.279 0.000 0.251 272 G C -0.420 174.460 174.900 -0.033 0.000 1.492 272 G CA -0.242 44.836 45.100 -0.036 0.000 1.060 272 G HN 0.648 nan 8.290 nan 0.000 0.553 273 A N -1.610 121.195 122.820 -0.026 0.000 2.406 273 A HA 0.569 4.722 4.320 -0.279 0.000 0.243 273 A C 0.928 178.503 177.584 -0.015 0.000 1.082 273 A CA 0.500 52.525 52.037 -0.019 0.000 0.786 273 A CB -0.365 18.628 19.000 -0.013 0.000 1.029 273 A HN 1.472 nan 8.150 nan 0.000 0.495 274 K N 0.656 121.048 120.400 -0.012 0.000 2.250 274 K HA 0.504 4.656 4.320 -0.279 0.000 0.277 274 K C 1.165 177.761 176.600 -0.007 0.000 1.091 274 K CA 1.177 57.458 56.287 -0.009 0.000 1.046 274 K CB -1.570 30.926 32.500 -0.006 0.000 0.982 274 K HN 2.492 nan 8.250 nan 0.000 0.429 275 R N -1.586 118.909 120.500 -0.008 0.000 3.758 275 R HA -0.101 4.071 4.340 -0.279 0.000 0.299 275 R C -0.396 175.901 176.300 -0.005 0.000 1.182 275 R CA 2.303 58.399 56.100 -0.006 0.000 0.809 275 R CB -2.526 27.771 30.300 -0.004 0.000 1.249 275 R HN 2.006 nan 8.270 nan 0.000 0.497 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 276 P CB 0.000 31.698 31.700 -0.003 0.000 0.726