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 2ay6_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.008 0.000 1.140 5 M CA 0.000 55.304 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.007 0.000 1.302 6 L N 1.334 122.561 121.223 0.008 0.000 2.651 6 L HA -0.043 4.297 4.340 -0.000 0.000 0.236 6 L C 1.881 178.756 176.870 0.009 0.000 1.173 6 L CA 1.198 56.043 54.840 0.009 0.000 0.843 6 L CB -0.994 41.071 42.059 0.009 0.000 0.964 6 L HN 0.647 nan 8.230 nan 0.000 0.454 7 G N -0.261 108.543 108.800 0.007 0.000 2.623 7 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 7 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 7 G C 1.145 176.049 174.900 0.007 0.000 1.138 7 G CA -0.071 45.033 45.100 0.006 0.000 0.794 7 G HN 0.380 nan 8.290 nan 0.000 0.535 8 N N 0.435 119.140 118.700 0.008 0.000 2.434 8 N HA 0.068 4.808 4.740 -0.000 0.000 0.196 8 N C -0.215 175.302 175.510 0.010 0.000 1.183 8 N CA 0.005 53.060 53.050 0.008 0.000 0.849 8 N CB 0.422 38.914 38.487 0.007 0.000 0.992 8 N HN 0.119 nan 8.380 nan 0.000 0.460 9 L N 1.883 123.113 121.223 0.012 0.000 2.369 9 L HA 0.082 4.422 4.340 -0.000 0.000 0.279 9 L C 0.563 177.442 176.870 0.014 0.000 1.108 9 L CA 0.024 54.873 54.840 0.015 0.000 0.852 9 L CB 0.374 42.443 42.059 0.015 0.000 1.169 9 L HN -0.229 nan 8.230 nan 0.000 0.452 10 K N 5.684 126.094 120.400 0.016 0.000 2.416 10 K HA 0.190 4.510 4.320 -0.000 0.000 0.283 10 K C -2.116 174.492 176.600 0.014 0.000 1.037 10 K CA -1.596 54.700 56.287 0.014 0.000 0.995 10 K CB 0.018 32.528 32.500 0.016 0.000 0.938 10 K HN 0.369 nan 8.250 nan 0.000 0.475 11 P HA -0.031 nan 4.420 nan 0.000 0.263 11 P C -0.455 176.849 177.300 0.006 0.000 1.195 11 P CA 0.072 63.176 63.100 0.007 0.000 0.762 11 P CB 0.604 32.307 31.700 0.004 0.000 0.799 12 Q N 1.463 121.265 119.800 0.003 0.000 2.230 12 Q HA 0.518 4.858 4.340 -0.000 0.000 0.248 12 Q C 0.147 176.141 176.000 -0.009 0.000 0.915 12 Q CA -0.583 55.219 55.803 -0.001 0.000 0.900 12 Q CB 1.712 30.447 28.738 -0.006 0.000 1.229 12 Q HN 0.543 nan 8.270 nan 0.000 0.439 13 A N 3.489 126.301 122.820 -0.013 0.000 2.354 13 A HA 0.552 4.872 4.320 -0.000 0.000 0.269 13 A C -1.844 175.724 177.584 -0.027 0.000 1.109 13 A CA -0.961 51.066 52.037 -0.018 0.000 0.800 13 A CB -0.443 18.546 19.000 -0.019 0.000 1.045 13 A HN 0.472 nan 8.150 nan 0.000 0.489 14 P HA 0.231 nan 4.420 nan 0.000 0.272 14 P C -0.305 176.973 177.300 -0.037 0.000 1.240 14 P CA -0.234 62.851 63.100 -0.026 0.000 0.791 14 P CB 0.438 32.129 31.700 -0.017 0.000 0.978 15 D N 0.824 121.198 120.400 -0.042 0.000 2.403 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.227 15 D C 0.955 177.226 176.300 -0.048 0.000 0.995 15 D CA 0.606 54.573 54.000 -0.055 0.000 0.928 15 D CB -0.047 40.721 40.800 -0.054 0.000 0.887 15 D HN 0.253 nan 8.370 nan 0.000 0.529 16 K N -1.268 119.113 120.400 -0.032 0.000 4.378 16 K HA -0.274 4.045 4.320 -0.000 0.000 0.416 16 K C 1.538 178.131 176.600 -0.011 0.000 0.469 16 K CA 1.371 57.646 56.287 -0.021 0.000 1.807 16 K CB -1.771 30.711 32.500 -0.030 0.000 0.965 16 K HN 0.300 nan 8.250 nan 0.000 0.530 17 I N 2.830 123.388 120.570 -0.019 0.000 2.185 17 I HA -0.337 3.832 4.170 -0.000 0.000 0.246 17 I C 2.350 178.465 176.117 -0.002 0.000 1.088 17 I CA 2.044 63.337 61.300 -0.012 0.000 1.347 17 I CB -0.613 37.378 38.000 -0.014 0.000 1.041 17 I HN 0.200 nan 8.210 nan 0.000 0.415 18 L N 0.674 121.895 121.223 -0.003 0.000 2.012 18 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 18 L C 2.711 179.590 176.870 0.015 0.000 1.073 18 L CA 2.449 57.291 54.840 0.004 0.000 0.748 18 L CB -2.392 39.667 42.059 0.000 0.000 0.891 18 L HN 0.245 nan 8.230 nan 0.000 0.431 19 A N 0.370 123.200 122.820 0.017 0.000 2.015 19 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 19 A C 2.455 180.070 177.584 0.051 0.000 1.163 19 A CA 1.176 53.232 52.037 0.031 0.000 0.646 19 A CB -0.477 18.538 19.000 0.026 0.000 0.806 19 A HN 0.476 nan 8.150 nan 0.000 0.448 20 L N -1.952 119.298 121.223 0.045 0.000 2.007 20 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 20 L C 2.685 179.587 176.870 0.052 0.000 1.073 20 L CA 1.661 56.540 54.840 0.065 0.000 0.744 20 L CB -0.547 41.535 42.059 0.038 0.000 0.898 20 L HN 0.428 nan 8.230 nan 0.000 0.435 21 M N 0.766 120.379 119.600 0.023 0.000 2.296 21 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 21 M C 1.908 178.246 176.300 0.064 0.000 1.064 21 M CA 1.589 56.910 55.300 0.034 0.000 1.109 21 M CB -0.919 31.690 32.600 0.014 0.000 1.396 21 M HN 0.145 nan 8.290 nan 0.000 0.430 22 G N -0.631 108.196 108.800 0.045 0.000 2.421 22 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 22 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 22 G C 1.478 176.401 174.900 0.038 0.000 1.171 22 G CA 0.936 46.057 45.100 0.035 0.000 0.775 22 G HN 0.613 nan 8.290 nan 0.000 0.543 23 E N -0.615 119.627 120.200 0.069 0.000 2.106 23 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 23 E C 2.069 178.689 176.600 0.034 0.000 0.984 23 E CA 0.447 56.908 56.400 0.102 0.000 0.806 23 E CB -0.246 29.579 29.700 0.209 0.000 0.750 23 E HN 0.353 nan 8.360 nan 0.000 0.458 24 F N 1.838 121.618 119.950 -0.284 0.000 2.126 24 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 24 F C 2.130 177.755 175.800 -0.292 0.000 1.096 24 F CA 1.630 59.249 58.000 -0.635 0.000 1.255 24 F CB 0.004 38.606 39.000 -0.664 0.000 0.997 24 F HN -0.089 nan 8.300 nan 0.000 0.479 25 R N -0.124 120.267 120.500 -0.182 0.000 2.148 25 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 25 R C 2.386 178.585 176.300 -0.169 0.000 1.088 25 R CA 0.881 56.864 56.100 -0.196 0.000 0.985 25 R CB -0.696 29.574 30.300 -0.051 0.000 0.880 25 R HN 0.344 nan 8.270 nan 0.000 0.451 26 A N 1.251 124.009 122.820 -0.103 0.000 2.015 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 26 A C 0.818 178.359 177.584 -0.071 0.000 1.163 26 A CA 0.566 52.568 52.037 -0.058 0.000 0.646 26 A CB -0.244 18.751 19.000 -0.008 0.000 0.806 26 A HN 0.132 nan 8.150 nan 0.000 0.448 27 D N 0.370 120.703 120.400 -0.112 0.000 2.434 27 D HA 0.073 4.713 4.640 -0.000 0.000 0.252 27 D C -1.336 174.893 176.300 -0.119 0.000 1.185 27 D CA -1.040 52.910 54.000 -0.082 0.000 0.886 27 D CB 1.091 41.851 40.800 -0.065 0.000 1.148 27 D HN 0.220 nan 8.370 nan 0.000 0.483 28 P HA -0.009 nan 4.420 nan 0.000 0.236 28 P C 0.167 177.433 177.300 -0.057 0.000 1.177 28 P CA 0.083 63.146 63.100 -0.061 0.000 0.773 28 P CB 0.501 32.179 31.700 -0.037 0.000 0.878 29 R N 0.889 121.360 120.500 -0.049 0.000 2.522 29 R HA 0.038 4.378 4.340 -0.000 0.000 0.284 29 R C 1.636 177.912 176.300 -0.041 0.000 1.032 29 R CA 0.231 56.312 56.100 -0.031 0.000 1.049 29 R CB 0.279 30.579 30.300 -0.001 0.000 0.956 29 R HN 0.239 nan 8.270 nan 0.000 0.422 30 Q N 1.668 121.453 119.800 -0.024 0.000 1.948 30 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 30 Q C 1.492 177.491 176.000 -0.002 0.000 0.992 30 Q CA 1.724 57.516 55.803 -0.018 0.000 0.849 30 Q CB -0.163 28.570 28.738 -0.008 0.000 0.918 30 Q HN 0.829 nan 8.270 nan 0.000 0.421 31 G N 2.022 110.833 108.800 0.020 0.000 3.530 31 G HA2 0.087 4.047 3.960 -0.000 0.000 0.269 31 G HA3 0.087 4.047 3.960 -0.000 0.000 0.269 31 G C -0.443 174.508 174.900 0.086 0.000 1.314 31 G CA -0.450 44.678 45.100 0.047 0.000 1.441 31 G HN 0.197 nan 8.290 nan 0.000 0.595 32 K N -0.060 120.393 120.400 0.087 0.000 2.202 32 K HA 0.549 4.869 4.320 -0.000 0.000 0.264 32 K C -0.594 176.190 176.600 0.307 0.000 1.010 32 K CA -0.348 56.053 56.287 0.190 0.000 0.940 32 K CB 1.420 33.973 32.500 0.089 0.000 0.983 32 K HN 0.055 nan 8.250 nan 0.000 0.475 33 I N 0.840 121.660 120.570 0.416 0.000 2.646 33 I HA 0.199 4.369 4.170 -0.000 0.000 0.299 33 I C -1.137 175.168 176.117 0.313 0.000 1.036 33 I CA -1.036 60.458 61.300 0.324 0.000 1.074 33 I CB 2.195 40.304 38.000 0.182 0.000 1.258 33 I HN 0.711 nan 8.210 nan 0.000 0.430 34 D N 4.724 125.116 120.400 -0.013 0.000 2.471 34 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 34 D C -0.353 175.863 176.300 -0.141 0.000 1.116 34 D CA -0.270 53.535 54.000 -0.324 0.000 0.853 34 D CB 1.568 41.760 40.800 -1.013 0.000 1.123 34 D HN 0.182 nan 8.370 nan 0.000 0.540 35 L N 3.176 124.376 121.223 -0.037 0.000 2.808 35 L HA 0.399 4.739 4.340 -0.000 0.000 0.246 35 L C 2.002 178.896 176.870 0.040 0.000 1.153 35 L CA 0.242 55.089 54.840 0.010 0.000 0.956 35 L CB 0.361 42.450 42.059 0.050 0.000 1.270 35 L HN 0.604 nan 8.230 nan 0.000 0.528 36 G N -0.255 108.543 108.800 -0.004 0.000 2.777 36 G HA2 0.070 4.030 3.960 -0.000 0.000 0.211 36 G HA3 0.070 4.030 3.960 -0.000 0.000 0.211 36 G C 0.674 175.593 174.900 0.033 0.000 1.149 36 G CA 0.403 45.516 45.100 0.021 0.000 0.785 36 G HN 0.184 nan 8.290 nan 0.000 0.536 37 V N -0.574 119.335 119.914 -0.007 0.000 2.720 37 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 37 V C 1.440 177.633 176.094 0.164 0.000 1.071 37 V CA 0.285 62.594 62.300 0.016 0.000 1.199 37 V CB 0.788 32.582 31.823 -0.049 0.000 0.900 37 V HN 0.063 nan 8.190 nan 0.000 0.494 38 G N 3.049 111.957 108.800 0.180 0.000 3.042 38 G HA2 0.365 4.325 3.960 -0.000 0.000 0.212 38 G HA3 0.365 4.325 3.960 -0.000 0.000 0.212 38 G C 0.389 175.502 174.900 0.355 0.000 1.166 38 G CA 0.614 45.940 45.100 0.375 0.000 0.767 38 G HN 1.322 nan 8.290 nan 0.000 0.546 39 V N -3.409 116.592 119.914 0.145 0.000 3.103 39 V HA 0.711 4.831 4.120 -0.000 0.000 0.318 39 V C -0.310 175.843 176.094 0.098 0.000 1.114 39 V CA -2.179 60.178 62.300 0.094 0.000 1.020 39 V CB 1.478 33.161 31.823 -0.233 0.000 1.085 39 V HN 0.114 nan 8.190 nan 0.000 0.446 40 Y N 1.658 122.034 120.300 0.127 0.000 2.411 40 Y HA 0.556 5.106 4.550 -0.000 0.000 0.333 40 Y C 0.185 176.142 175.900 0.095 0.000 1.186 40 Y CA 0.070 58.249 58.100 0.131 0.000 1.381 40 Y CB 0.662 39.292 38.460 0.283 0.000 1.273 40 Y HN 0.758 nan 8.280 nan 0.000 0.546 41 K N 5.473 125.311 120.400 -0.937 0.000 2.482 41 K HA 0.195 4.515 4.320 -0.000 0.000 0.251 41 K C -1.144 174.921 176.600 -0.891 0.000 0.936 41 K CA -1.029 54.876 56.287 -0.638 0.000 0.791 41 K CB 1.605 33.920 32.500 -0.307 0.000 1.213 41 K HN 0.772 nan 8.250 nan 0.000 0.428 42 D N 1.359 121.495 120.400 -0.439 0.000 2.425 42 D HA 0.134 4.774 4.640 -0.000 0.000 0.274 42 D C 1.068 177.290 176.300 -0.130 0.000 1.242 42 D CA -0.297 53.602 54.000 -0.167 0.000 1.060 42 D CB 0.189 41.051 40.800 0.104 0.000 1.112 42 D HN 0.409 nan 8.370 nan 0.000 0.561 43 A N -0.600 122.192 122.820 -0.046 0.000 1.917 43 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 43 A C 2.089 179.611 177.584 -0.103 0.000 1.182 43 A CA 3.123 55.127 52.037 -0.056 0.000 0.633 43 A CB -1.655 17.335 19.000 -0.016 0.000 0.819 43 A HN 0.775 nan 8.150 nan 0.000 0.448 44 T N -3.847 110.627 114.554 -0.134 0.000 3.163 44 T HA 0.350 4.700 4.350 -0.000 0.000 0.260 44 T C 1.353 175.741 174.700 -0.521 0.000 1.156 44 T CA 1.105 63.037 62.100 -0.280 0.000 1.072 44 T CB -0.313 68.413 68.868 -0.235 0.000 0.937 44 T HN 1.841 nan 8.240 nan 0.000 0.528 45 G N 0.769 109.358 108.800 -0.351 0.000 2.137 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 45 G C -0.203 174.544 174.900 -0.255 0.000 1.002 45 G CA 0.100 45.025 45.100 -0.290 0.000 0.702 45 G HN 0.805 nan 8.290 nan 0.000 0.515 46 H N -0.891 118.150 119.070 -0.048 0.000 2.651 46 H HA 0.688 5.244 4.556 -0.000 0.000 0.353 46 H C -0.290 175.028 175.328 -0.017 0.000 1.178 46 H CA -0.467 55.568 56.048 -0.021 0.000 1.224 46 H CB 1.769 31.538 29.762 0.012 0.000 1.702 46 H HN 0.073 nan 8.280 nan 0.000 0.550 47 T N 4.195 118.850 114.554 0.169 0.000 3.154 47 T HA 0.187 4.537 4.350 -0.000 0.000 0.381 47 T C -2.151 172.671 174.700 0.203 0.000 1.368 47 T CA -1.244 60.956 62.100 0.167 0.000 1.155 47 T CB 0.192 69.096 68.868 0.060 0.000 1.120 47 T HN 0.432 nan 8.240 nan 0.000 0.570 48 P HA 0.383 nan 4.420 nan 0.000 0.272 48 P C -0.395 177.033 177.300 0.214 0.000 1.240 48 P CA -0.563 62.654 63.100 0.194 0.000 0.791 48 P CB 1.194 33.009 31.700 0.190 0.000 0.978 49 I N 1.254 121.926 120.570 0.170 0.000 2.396 49 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 49 I C 1.160 177.380 176.117 0.171 0.000 0.999 49 I CA -0.730 60.683 61.300 0.188 0.000 1.310 49 I CB 0.673 38.783 38.000 0.184 0.000 1.404 49 I HN 0.167 nan 8.210 nan 0.000 0.496 50 M N 5.306 125.017 119.600 0.186 0.000 2.238 50 M HA 0.195 4.675 4.480 -0.000 0.000 0.347 50 M C 1.308 177.705 176.300 0.162 0.000 1.173 50 M CA 0.091 55.490 55.300 0.164 0.000 1.147 50 M CB 0.605 33.325 32.600 0.200 0.000 1.547 50 M HN 0.552 nan 8.290 nan 0.000 0.455 51 R N 1.672 122.247 120.500 0.124 0.000 2.096 51 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 51 R C 2.163 178.552 176.300 0.148 0.000 1.139 51 R CA 1.924 58.093 56.100 0.114 0.000 0.952 51 R CB -0.647 29.697 30.300 0.072 0.000 0.854 51 R HN 0.885 nan 8.270 nan 0.000 0.436 52 A N 0.692 123.604 122.820 0.154 0.000 1.972 52 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 52 A C 2.381 180.042 177.584 0.129 0.000 1.169 52 A CA 1.407 53.534 52.037 0.148 0.000 0.635 52 A CB -0.423 18.696 19.000 0.199 0.000 0.810 52 A HN 0.130 nan 8.150 nan 0.000 0.446 53 V N -0.439 119.567 119.914 0.154 0.000 2.307 53 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 53 V C 2.530 178.684 176.094 0.100 0.000 1.045 53 V CA 2.031 64.402 62.300 0.118 0.000 1.024 53 V CB -1.007 30.909 31.823 0.156 0.000 0.651 53 V HN 0.796 nan 8.190 nan 0.000 0.449 54 H N 0.551 119.659 119.070 0.064 0.000 2.456 54 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 54 H C 2.157 177.510 175.328 0.041 0.000 1.079 54 H CA 1.731 57.812 56.048 0.054 0.000 1.322 54 H CB 0.185 29.982 29.762 0.057 0.000 1.388 54 H HN 0.406 nan 8.280 nan 0.000 0.538 55 A N 0.668 123.573 122.820 0.143 0.000 1.930 55 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 55 A C 2.696 180.283 177.584 0.004 0.000 1.176 55 A CA 1.125 53.215 52.037 0.088 0.000 0.632 55 A CB -0.749 18.313 19.000 0.102 0.000 0.819 55 A HN 0.501 nan 8.150 nan 0.000 0.445 56 A N 0.151 122.965 122.820 -0.011 0.000 1.902 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 56 A C 1.883 179.417 177.584 -0.084 0.000 1.181 56 A CA 1.624 53.629 52.037 -0.053 0.000 0.623 56 A CB -0.524 18.428 19.000 -0.081 0.000 0.818 56 A HN 0.611 nan 8.150 nan 0.000 0.443 57 E N -0.464 119.673 120.200 -0.105 0.000 2.153 57 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 57 E C 2.261 178.813 176.600 -0.081 0.000 0.988 57 E CA 1.191 57.538 56.400 -0.088 0.000 0.811 57 E CB -0.152 29.502 29.700 -0.078 0.000 0.746 57 E HN 0.731 nan 8.360 nan 0.000 0.466 58 Q N 0.258 119.988 119.800 -0.118 0.000 2.046 58 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 58 Q C 2.224 178.208 176.000 -0.027 0.000 0.975 58 Q CA 1.016 56.774 55.803 -0.074 0.000 0.836 58 Q CB -0.035 28.673 28.738 -0.049 0.000 0.896 58 Q HN 0.028 nan 8.270 nan 0.000 0.428 59 R N 0.347 120.835 120.500 -0.021 0.000 2.091 59 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 59 R C 2.157 178.455 176.300 -0.004 0.000 1.136 59 R CA 1.680 57.775 56.100 -0.008 0.000 0.959 59 R CB -0.210 30.084 30.300 -0.010 0.000 0.856 59 R HN 0.268 nan 8.270 nan 0.000 0.437 60 M N -0.535 119.060 119.600 -0.009 0.000 2.159 60 M HA -0.128 4.351 4.480 -0.000 0.000 0.263 60 M C 1.840 178.162 176.300 0.036 0.000 1.063 60 M CA 1.110 56.421 55.300 0.018 0.000 1.110 60 M CB -0.248 32.359 32.600 0.012 0.000 1.374 60 M HN 0.105 nan 8.290 nan 0.000 0.411 61 L N 0.497 121.733 121.223 0.022 0.000 2.275 61 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 61 L C 1.795 178.670 176.870 0.009 0.000 1.119 61 L CA 1.861 56.711 54.840 0.017 0.000 0.790 61 L CB -0.284 41.776 42.059 0.001 0.000 0.919 61 L HN 0.267 nan 8.230 nan 0.000 0.443 62 E N -2.113 118.092 120.200 0.007 0.000 2.364 62 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 62 E C 1.618 178.221 176.600 0.006 0.000 0.990 62 E CA 0.933 57.336 56.400 0.005 0.000 0.886 62 E CB 0.207 29.910 29.700 0.005 0.000 0.866 62 E HN 0.613 nan 8.360 nan 0.000 0.493 63 T N -1.798 112.763 114.554 0.011 0.000 3.000 63 T HA 0.084 4.434 4.350 -0.000 0.000 0.248 63 T C 0.965 175.673 174.700 0.013 0.000 1.034 63 T CA -0.210 61.897 62.100 0.012 0.000 1.060 63 T CB 0.265 69.142 68.868 0.015 0.000 0.983 63 T HN -0.196 nan 8.240 nan 0.000 0.482 67 T N 0.357 114.858 114.554 -0.089 0.000 2.843 67 T HA 0.640 4.989 4.350 -0.000 0.000 0.302 67 T C -1.510 173.076 174.700 -0.190 0.000 1.232 67 T CA -0.620 61.404 62.100 -0.127 0.000 1.009 67 T CB 2.162 70.954 68.868 -0.127 0.000 1.254 67 T HN 0.150 nan 8.240 nan 0.000 0.504 68 K N 1.721 121.986 120.400 -0.226 0.000 2.676 68 K HA 0.239 4.559 4.320 -0.000 0.000 0.205 68 K C 0.091 176.468 176.600 -0.372 0.000 1.084 68 K CA -0.322 55.781 56.287 -0.306 0.000 1.057 68 K CB 0.712 33.069 32.500 -0.238 0.000 0.791 68 K HN 0.668 nan 8.250 nan 0.000 0.484 69 T N 0.563 114.914 114.554 -0.337 0.000 2.724 69 T HA -0.000 4.350 4.350 -0.000 0.000 0.324 69 T C 0.356 174.790 174.700 -0.443 0.000 1.071 69 T CA 0.090 61.961 62.100 -0.382 0.000 1.061 69 T CB 0.252 68.982 68.868 -0.230 0.000 0.990 69 T HN -0.004 nan 8.240 nan 0.000 0.543 70 Y N 0.600 120.669 120.300 -0.386 0.000 2.610 70 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 70 Y C 0.867 176.492 175.900 -0.457 0.000 1.201 70 Y CA -0.047 57.657 58.100 -0.659 0.000 1.465 70 Y CB -0.222 37.689 38.460 -0.915 0.000 1.283 70 Y HN 0.854 nan 8.280 nan 0.000 0.563 71 A N 2.145 124.822 122.820 -0.238 0.000 3.540 71 A HA 0.774 5.094 4.320 -0.000 0.000 0.180 71 A C 0.483 178.190 177.584 0.206 0.000 1.231 71 A CA -0.368 51.654 52.037 -0.025 0.000 0.873 71 A CB -0.456 18.518 19.000 -0.043 0.000 1.548 71 A HN 0.841 nan 8.150 nan 0.000 0.570 72 G N -0.696 108.243 108.800 0.233 0.000 2.313 72 G HA2 0.365 4.325 3.960 -0.000 0.000 0.250 72 G HA3 0.365 4.325 3.960 -0.000 0.000 0.250 72 G C 0.509 175.623 174.900 0.357 0.000 1.281 72 G CA -0.022 45.241 45.100 0.271 0.000 0.917 72 G HN 0.721 nan 8.290 nan 0.000 0.501 73 L N 2.503 123.881 121.223 0.259 0.000 2.191 73 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 73 L C 2.508 179.423 176.870 0.074 0.000 1.103 73 L CA 2.441 57.307 54.840 0.043 0.000 0.769 73 L CB -0.007 41.961 42.059 -0.153 0.000 0.908 73 L HN 0.571 nan 8.230 nan 0.000 0.438 74 S N -1.730 114.036 115.700 0.109 0.000 2.578 74 S HA 0.665 5.135 4.470 -0.000 0.000 0.231 74 S C 0.664 175.357 174.600 0.156 0.000 0.994 74 S CA -0.058 58.209 58.200 0.112 0.000 0.956 74 S CB 0.093 63.342 63.200 0.081 0.000 0.870 74 S HN 0.661 nan 8.310 nan 0.000 0.494 75 G N 1.118 110.028 108.800 0.185 0.000 2.479 75 G HA2 0.103 4.062 3.960 -0.000 0.000 0.686 75 G HA3 0.103 4.062 3.960 -0.000 0.000 0.686 75 G C -1.721 173.297 174.900 0.198 0.000 1.295 75 G CA -1.069 44.154 45.100 0.205 0.000 0.922 75 G HN 0.109 nan 8.290 nan 0.000 0.582 76 E N 0.582 120.907 120.200 0.208 0.000 2.266 76 E HA 0.420 4.770 4.350 -0.000 0.000 0.277 76 E C -1.523 175.176 176.600 0.165 0.000 1.018 76 E CA -1.928 54.582 56.400 0.183 0.000 0.840 76 E CB 1.412 31.225 29.700 0.188 0.000 1.082 76 E HN 0.131 nan 8.360 nan 0.000 0.395 77 P HA -0.218 nan 4.420 nan 0.000 0.216 77 P C 1.223 178.562 177.300 0.065 0.000 1.154 77 P CA 1.426 64.573 63.100 0.078 0.000 0.865 77 P CB 0.384 32.120 31.700 0.060 0.000 0.789 78 E N -1.852 118.394 120.200 0.076 0.000 2.118 78 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 78 E C 1.749 178.387 176.600 0.063 0.000 0.992 78 E CA 0.871 57.304 56.400 0.055 0.000 0.804 78 E CB -0.437 29.295 29.700 0.053 0.000 0.741 78 E HN 0.133 nan 8.360 nan 0.000 0.458 79 F N 1.369 121.285 119.950 -0.058 0.000 2.118 79 F HA -0.076 4.451 4.527 -0.000 0.000 0.293 79 F C 2.231 177.990 175.800 -0.068 0.000 1.102 79 F CA 1.569 59.513 58.000 -0.095 0.000 1.247 79 F CB -0.411 38.521 39.000 -0.113 0.000 1.017 79 F HN -0.028 nan 8.300 nan 0.000 0.475 80 Q N 0.155 119.885 119.800 -0.116 0.000 2.077 80 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 80 Q C 2.176 178.057 176.000 -0.199 0.000 0.989 80 Q CA 2.240 57.925 55.803 -0.195 0.000 0.853 80 Q CB -0.363 28.363 28.738 -0.020 0.000 0.907 80 Q HN 0.242 nan 8.270 nan 0.000 0.418 81 K N 0.912 121.246 120.400 -0.111 0.000 2.009 81 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 81 K C 1.934 178.462 176.600 -0.120 0.000 1.049 81 K CA 1.604 57.839 56.287 -0.086 0.000 0.929 81 K CB -0.597 31.878 32.500 -0.042 0.000 0.714 81 K HN 0.195 nan 8.250 nan 0.000 0.440 82 A N 0.403 123.137 122.820 -0.143 0.000 1.940 82 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 82 A C 2.150 179.613 177.584 -0.201 0.000 1.176 82 A CA 1.893 53.843 52.037 -0.144 0.000 0.631 82 A CB -0.508 18.415 19.000 -0.127 0.000 0.814 82 A HN 0.344 nan 8.150 nan 0.000 0.446 83 M N -0.745 118.639 119.600 -0.361 0.000 2.123 83 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 83 M C 2.375 178.560 176.300 -0.192 0.000 1.069 83 M CA 1.451 56.537 55.300 -0.356 0.000 1.133 83 M CB -1.929 30.298 32.600 -0.623 0.000 1.356 83 M HN 0.463 nan 8.290 nan 0.000 0.415 84 G N 0.203 108.900 108.800 -0.173 0.000 2.440 84 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 84 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 84 G C 1.468 176.327 174.900 -0.069 0.000 1.154 84 G CA 0.888 45.926 45.100 -0.102 0.000 0.767 84 G HN 0.549 nan 8.290 nan 0.000 0.552 85 E N -0.132 120.029 120.200 -0.065 0.000 2.106 85 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 85 E C 2.386 178.975 176.600 -0.018 0.000 0.984 85 E CA 0.227 56.605 56.400 -0.036 0.000 0.806 85 E CB -0.181 29.502 29.700 -0.030 0.000 0.750 85 E HN 0.284 nan 8.360 nan 0.000 0.458 86 L N 1.103 122.315 121.223 -0.019 0.000 2.046 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 86 L C 2.030 178.916 176.870 0.025 0.000 1.077 86 L CA 1.654 56.511 54.840 0.028 0.000 0.747 86 L CB -0.265 41.820 42.059 0.043 0.000 0.896 86 L HN 0.182 nan 8.230 nan 0.000 0.432 87 I N -0.732 119.834 120.570 -0.006 0.000 2.296 87 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 87 I C 2.211 178.314 176.117 -0.023 0.000 1.087 87 I CA 0.793 62.087 61.300 -0.010 0.000 1.393 87 I CB -0.038 37.947 38.000 -0.025 0.000 1.093 87 I HN 0.145 nan 8.210 nan 0.000 0.421 88 L N 0.031 121.236 121.223 -0.031 0.000 2.529 88 L HA 0.290 4.630 4.340 -0.000 0.000 0.223 88 L C 1.438 178.292 176.870 -0.027 0.000 1.113 88 L CA 0.265 55.084 54.840 -0.034 0.000 0.861 88 L CB -0.599 41.439 42.059 -0.036 0.000 1.012 88 L HN 0.464 nan 8.230 nan 0.000 0.461 89 G N 0.876 109.664 108.800 -0.019 0.000 2.566 89 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.280 89 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.280 89 G C 0.457 175.348 174.900 -0.015 0.000 1.225 89 G CA 0.315 45.408 45.100 -0.013 0.000 0.966 89 G HN 0.245 nan 8.290 nan 0.000 0.560 90 D N 1.664 122.057 120.400 -0.012 0.000 2.265 90 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 90 D C 1.796 178.088 176.300 -0.014 0.000 0.977 90 D CA 1.513 55.506 54.000 -0.012 0.000 0.871 90 D CB -0.594 40.200 40.800 -0.009 0.000 0.925 90 D HN 0.697 nan 8.370 nan 0.000 0.485 96 K N 2.978 123.368 120.400 -0.016 0.000 2.180 96 K HA 0.382 4.702 4.320 -0.000 0.000 0.250 96 K C 1.221 177.814 176.600 -0.011 0.000 1.135 96 K CA 0.009 56.288 56.287 -0.012 0.000 1.037 96 K CB 0.707 33.200 32.500 -0.011 0.000 1.624 96 K HN 0.666 nan 8.250 nan 0.000 0.382 97 S N 1.676 117.369 115.700 -0.011 0.000 2.368 97 S HA -0.299 4.171 4.470 -0.000 0.000 0.226 97 S C 1.834 176.431 174.600 -0.005 0.000 1.044 97 S CA 1.701 59.896 58.200 -0.009 0.000 1.062 97 S CB -0.141 63.054 63.200 -0.008 0.000 0.931 97 S HN 0.766 nan 8.310 nan 0.000 0.440 98 E N 0.683 120.881 120.200 -0.004 0.000 2.187 98 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 98 E C 1.108 177.707 176.600 -0.002 0.000 1.004 98 E CA 1.666 58.065 56.400 -0.002 0.000 0.813 98 E CB -0.135 29.563 29.700 -0.002 0.000 0.736 98 E HN 0.709 nan 8.360 nan 0.000 0.468 99 T N -1.966 112.586 114.554 -0.003 0.000 3.174 99 T HA 0.221 4.570 4.350 -0.000 0.000 0.269 99 T C -0.055 174.644 174.700 -0.003 0.000 1.017 99 T CA -0.476 61.623 62.100 -0.002 0.000 0.899 99 T CB 0.769 69.636 68.868 -0.003 0.000 1.077 99 T HN -0.142 nan 8.240 nan 0.000 0.552 100 T N 2.494 117.046 114.554 -0.004 0.000 2.807 100 T HA 0.745 5.095 4.350 -0.000 0.000 0.279 100 T C -0.408 174.291 174.700 -0.001 0.000 0.993 100 T CA -0.590 61.507 62.100 -0.005 0.000 0.970 100 T CB 1.544 70.405 68.868 -0.013 0.000 0.950 100 T HN 0.459 nan 8.240 nan 0.000 0.441 101 A N 2.911 125.733 122.820 0.003 0.000 2.330 101 A HA 0.820 5.140 4.320 -0.000 0.000 0.327 101 A C 0.004 177.595 177.584 0.011 0.000 1.155 101 A CA -0.656 51.388 52.037 0.011 0.000 0.803 101 A CB 0.893 19.902 19.000 0.016 0.000 1.208 101 A HN 0.719 nan 8.150 nan 0.000 0.477 102 T N 1.632 116.197 114.554 0.017 0.000 2.893 102 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 102 T C -1.282 173.448 174.700 0.050 0.000 1.028 102 T CA -0.297 61.815 62.100 0.019 0.000 0.995 102 T CB 1.380 70.245 68.868 -0.005 0.000 1.051 102 T HN 0.666 nan 8.240 nan 0.000 0.470 103 L N 2.550 123.813 121.223 0.066 0.000 2.441 103 L HA 0.778 5.118 4.340 -0.000 0.000 0.270 103 L C -0.359 176.599 176.870 0.148 0.000 0.973 103 L CA -0.501 54.400 54.840 0.101 0.000 0.842 103 L CB 1.180 43.291 42.059 0.087 0.000 1.239 103 L HN 0.842 nan 8.230 nan 0.000 0.406 104 A N 3.047 125.986 122.820 0.199 0.000 2.440 104 A HA 0.644 4.964 4.320 -0.000 0.000 0.251 104 A C 0.237 177.930 177.584 0.181 0.000 1.089 104 A CA 0.510 52.697 52.037 0.249 0.000 0.779 104 A CB -0.110 19.016 19.000 0.210 0.000 1.022 104 A HN 0.812 nan 8.150 nan 0.000 0.492 105 T N -1.511 113.133 114.554 0.150 0.000 2.907 105 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 105 T C -0.483 174.239 174.700 0.037 0.000 1.066 105 T CA -0.712 61.469 62.100 0.135 0.000 1.012 105 T CB 1.098 70.047 68.868 0.135 0.000 1.184 105 T HN 0.592 nan 8.240 nan 0.000 0.522 106 V N 2.146 122.059 119.914 -0.002 0.000 2.276 106 V HA 0.570 4.690 4.120 -0.000 0.000 0.249 106 V C 1.368 177.458 176.094 -0.007 0.000 1.160 106 V CA 0.534 62.784 62.300 -0.084 0.000 1.042 106 V CB -1.052 30.654 31.823 -0.195 0.000 1.224 106 V HN 1.504 nan 8.190 nan 0.000 0.496 107 G N 4.219 113.016 108.800 -0.005 0.000 2.860 107 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.553 107 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.553 107 G C 0.827 175.750 174.900 0.038 0.000 1.439 107 G CA -0.202 44.908 45.100 0.016 0.000 0.879 107 G HN 1.035 nan 8.290 nan 0.000 0.545 108 G N -1.439 107.373 108.800 0.021 0.000 2.422 108 G HA2 0.067 4.026 3.960 -0.000 0.000 0.218 108 G HA3 0.067 4.026 3.960 -0.000 0.000 0.218 108 G C 1.848 176.796 174.900 0.080 0.000 1.140 108 G CA 2.247 47.358 45.100 0.019 0.000 0.775 108 G HN 1.285 nan 8.290 nan 0.000 0.545 109 T N 0.973 115.604 114.554 0.129 0.000 2.833 109 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 109 T C 2.468 177.258 174.700 0.150 0.000 1.054 109 T CA 1.327 63.550 62.100 0.204 0.000 1.135 109 T CB -0.380 68.625 68.868 0.229 0.000 0.869 109 T HN 0.345 nan 8.240 nan 0.000 0.466 110 G N 1.189 110.061 108.800 0.119 0.000 2.404 110 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 110 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 110 G C 1.864 176.844 174.900 0.133 0.000 1.174 110 G CA 0.799 45.978 45.100 0.132 0.000 0.780 110 G HN 0.569 nan 8.290 nan 0.000 0.537 111 A N 0.672 123.560 122.820 0.113 0.000 1.908 111 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 111 A C 2.460 180.105 177.584 0.102 0.000 1.181 111 A CA 1.477 53.574 52.037 0.100 0.000 0.627 111 A CB -0.455 18.591 19.000 0.077 0.000 0.818 111 A HN 0.367 nan 8.150 nan 0.000 0.445 112 L N -1.370 119.927 121.223 0.122 0.000 1.994 112 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 112 L C 2.763 179.710 176.870 0.127 0.000 1.071 112 L CA 1.787 56.709 54.840 0.137 0.000 0.745 112 L CB -0.545 41.644 42.059 0.216 0.000 0.892 112 L HN 0.401 nan 8.230 nan 0.000 0.431 113 R N 0.324 120.904 120.500 0.134 0.000 2.094 113 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 113 R C 2.310 178.673 176.300 0.105 0.000 1.137 113 R CA 1.727 57.901 56.100 0.123 0.000 0.943 113 R CB -0.535 29.840 30.300 0.124 0.000 0.850 113 R HN 0.335 nan 8.270 nan 0.000 0.433 114 Q N -0.233 119.627 119.800 0.100 0.000 2.124 114 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 114 Q C 2.113 178.157 176.000 0.074 0.000 0.977 114 Q CA 1.676 57.527 55.803 0.080 0.000 0.850 114 Q CB -0.467 28.319 28.738 0.081 0.000 0.901 114 Q HN 0.492 nan 8.270 nan 0.000 0.429 115 A N 0.768 123.633 122.820 0.076 0.000 1.902 115 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 115 A C 2.099 179.722 177.584 0.065 0.000 1.181 115 A CA 1.102 53.179 52.037 0.066 0.000 0.623 115 A CB -0.410 18.629 19.000 0.064 0.000 0.818 115 A HN 0.233 nan 8.150 nan 0.000 0.443 116 L N 0.075 121.342 121.223 0.073 0.000 2.056 116 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 116 L C 2.446 179.355 176.870 0.065 0.000 1.078 116 L CA 1.690 56.572 54.840 0.071 0.000 0.749 116 L CB -0.983 41.125 42.059 0.082 0.000 0.901 116 L HN 0.383 nan 8.230 nan 0.000 0.433 117 E N -0.753 119.489 120.200 0.069 0.000 2.110 117 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 117 E C 2.209 178.846 176.600 0.062 0.000 0.988 117 E CA 0.841 57.280 56.400 0.064 0.000 0.804 117 E CB -0.297 29.442 29.700 0.065 0.000 0.745 117 E HN 0.276 nan 8.360 nan 0.000 0.458 118 L N 1.028 122.287 121.223 0.061 0.000 2.005 118 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 118 L C 2.279 179.176 176.870 0.045 0.000 1.072 118 L CA 2.077 56.950 54.840 0.055 0.000 0.744 118 L CB -0.827 41.264 42.059 0.053 0.000 0.895 118 L HN 0.029 nan 8.230 nan 0.000 0.433 119 A N -0.399 122.449 122.820 0.046 0.000 1.883 119 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 119 A C 2.546 180.153 177.584 0.038 0.000 1.186 119 A CA 1.869 53.932 52.037 0.043 0.000 0.624 119 A CB -0.760 18.270 19.000 0.050 0.000 0.822 119 A HN 0.490 nan 8.150 nan 0.000 0.444 120 R N -0.768 119.757 120.500 0.040 0.000 2.120 120 R HA -0.083 4.256 4.340 -0.000 0.000 0.234 120 R C 2.013 178.329 176.300 0.027 0.000 1.123 120 R CA 1.692 57.811 56.100 0.033 0.000 0.975 120 R CB -0.334 29.986 30.300 0.032 0.000 0.866 120 R HN 0.600 nan 8.270 nan 0.000 0.446 121 M N -0.424 119.194 119.600 0.030 0.000 2.175 121 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 121 M C 2.286 178.591 176.300 0.008 0.000 1.063 121 M CA 1.808 57.121 55.300 0.021 0.000 1.119 121 M CB -0.078 32.538 32.600 0.027 0.000 1.377 121 M HN 0.251 nan 8.290 nan 0.000 0.415 122 A N -0.295 122.533 122.820 0.013 0.000 2.021 122 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 122 A C 0.759 178.349 177.584 0.011 0.000 1.163 122 A CA 0.927 52.968 52.037 0.008 0.000 0.676 122 A CB -0.138 18.869 19.000 0.012 0.000 0.818 122 A HN 0.489 nan 8.150 nan 0.000 0.453 123 N N -1.306 117.405 118.700 0.018 0.000 2.581 123 N HA 0.340 5.080 4.740 -0.000 0.000 0.279 123 N C -2.774 172.748 175.510 0.021 0.000 1.124 123 N CA -1.758 51.304 53.050 0.020 0.000 0.833 123 N CB 1.567 40.071 38.487 0.028 0.000 1.338 123 N HN -0.228 nan 8.380 nan 0.000 0.533 124 P HA -0.021 nan 4.420 nan 0.000 0.217 124 P C -0.212 177.096 177.300 0.013 0.000 1.150 124 P CA 1.074 64.180 63.100 0.011 0.000 0.832 124 P CB 0.275 31.978 31.700 0.006 0.000 0.787 125 D N -0.565 119.845 120.400 0.016 0.000 2.400 125 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 125 D C 0.857 177.174 176.300 0.029 0.000 1.184 125 D CA -0.065 53.946 54.000 0.019 0.000 0.853 125 D CB -0.345 40.467 40.800 0.019 0.000 0.944 125 D HN 0.119 nan 8.370 nan 0.000 0.501 134 F N 2.895 122.920 119.950 0.126 0.000 2.467 134 F HA 0.822 5.349 4.527 -0.000 0.000 0.336 134 F C 0.223 176.170 175.800 0.244 0.000 1.123 134 F CA -0.736 57.391 58.000 0.212 0.000 0.964 134 F CB 2.119 41.294 39.000 0.291 0.000 1.136 134 F HN 0.520 nan 8.300 nan 0.000 0.447 135 V N 0.064 120.100 119.914 0.204 0.000 2.960 135 V HA 0.797 4.916 4.120 -0.000 0.000 0.315 135 V C -0.019 175.723 176.094 -0.587 0.000 1.087 135 V CA -1.050 61.239 62.300 -0.019 0.000 0.982 135 V CB 1.316 33.140 31.823 0.002 0.000 1.039 135 V HN 0.748 nan 8.190 nan 0.000 0.437 136 S N 0.832 116.104 115.700 -0.714 0.000 2.606 136 S HA 0.289 4.759 4.470 -0.000 0.000 0.257 136 S C -0.186 174.196 174.600 -0.363 0.000 1.327 136 S CA -0.209 57.406 58.200 -0.975 0.000 0.984 136 S CB 0.755 63.644 63.200 -0.518 0.000 0.941 136 S HN 1.058 nan 8.310 nan 0.000 0.576 137 D N 1.681 121.978 120.400 -0.172 0.000 2.440 137 D HA 0.397 5.037 4.640 -0.000 0.000 0.252 137 D C -2.572 173.793 176.300 0.109 0.000 1.180 137 D CA -1.679 52.319 54.000 -0.003 0.000 0.894 137 D CB 1.780 42.603 40.800 0.039 0.000 1.111 137 D HN 0.368 nan 8.370 nan 0.000 0.544 138 P HA 0.385 nan 4.420 nan 0.000 0.310 138 P C -0.443 176.903 177.300 0.078 0.000 1.309 138 P CA -0.268 62.853 63.100 0.034 0.000 0.769 138 P CB 2.335 34.035 31.700 -0.001 0.000 1.327 139 T N -2.408 112.202 114.554 0.093 0.000 2.762 139 T HA 0.323 4.673 4.350 -0.000 0.000 0.301 139 T C -1.907 172.901 174.700 0.180 0.000 1.299 139 T CA -0.462 61.751 62.100 0.189 0.000 1.005 139 T CB 0.161 69.239 68.868 0.349 0.000 1.377 139 T HN 0.317 nan 8.240 nan 0.000 0.504 140 W N 3.888 125.168 121.300 -0.033 0.000 2.591 140 W HA 0.304 4.964 4.660 -0.000 0.000 0.330 140 W C -2.085 174.324 176.519 -0.184 0.000 1.435 140 W CA -1.535 55.680 57.345 -0.217 0.000 1.350 140 W CB 0.277 29.460 29.460 -0.462 0.000 1.434 140 W HN 0.586 nan 8.180 nan 0.000 0.553 141 P HA -0.290 nan 4.420 nan 0.000 0.218 141 P C 1.115 178.174 177.300 -0.400 0.000 1.146 141 P CA 2.073 65.003 63.100 -0.282 0.000 0.820 141 P CB 0.345 31.884 31.700 -0.267 0.000 0.778 142 N N -1.849 116.343 118.700 -0.846 0.000 2.223 142 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 142 N C 1.533 176.869 175.510 -0.290 0.000 1.016 142 N CA 1.105 53.689 53.050 -0.776 0.000 0.863 142 N CB -0.988 36.563 38.487 -1.560 0.000 0.983 142 N HN 0.441 nan 8.380 nan 0.000 0.429 143 H N -0.320 118.677 119.070 -0.121 0.000 2.265 143 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 143 H C 1.877 177.209 175.328 0.006 0.000 1.084 143 H CA 1.513 57.591 56.048 0.050 0.000 1.261 143 H CB -0.065 29.776 29.762 0.131 0.000 1.360 143 H HN -0.054 nan 8.280 nan 0.000 0.487 144 V N 0.309 120.299 119.914 0.126 0.000 2.287 144 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 144 V C 2.362 178.474 176.094 0.030 0.000 1.053 144 V CA 2.024 64.357 62.300 0.056 0.000 1.027 144 V CB -0.506 31.330 31.823 0.022 0.000 0.646 144 V HN 0.419 nan 8.190 nan 0.000 0.447 145 S N 0.060 115.749 115.700 -0.019 0.000 2.359 145 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 145 S C 1.870 176.497 174.600 0.046 0.000 1.035 145 S CA 1.906 60.094 58.200 -0.019 0.000 1.018 145 S CB -0.408 62.731 63.200 -0.103 0.000 0.876 145 S HN 0.535 nan 8.310 nan 0.000 0.448 146 I N 1.174 121.770 120.570 0.044 0.000 2.179 146 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 146 I C 2.419 178.642 176.117 0.176 0.000 1.088 146 I CA 1.332 62.700 61.300 0.113 0.000 1.357 146 I CB -0.391 37.671 38.000 0.104 0.000 1.051 146 I HN 0.282 nan 8.210 nan 0.000 0.409 147 M N 0.173 119.845 119.600 0.120 0.000 2.132 147 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 147 M C 1.996 178.342 176.300 0.077 0.000 1.065 147 M CA 1.575 56.929 55.300 0.091 0.000 1.122 147 M CB -0.524 32.113 32.600 0.061 0.000 1.365 147 M HN 0.203 nan 8.290 nan 0.000 0.411 148 N N 0.321 119.068 118.700 0.079 0.000 2.166 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 148 N C 1.528 177.092 175.510 0.089 0.000 1.019 148 N CA 1.245 54.332 53.050 0.062 0.000 0.856 148 N CB -0.459 38.061 38.487 0.054 0.000 0.993 148 N HN 0.276 nan 8.380 nan 0.000 0.426 149 F N 1.338 121.284 119.950 -0.007 0.000 2.134 149 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 149 F C 2.142 177.942 175.800 0.001 0.000 1.097 149 F CA 1.222 59.219 58.000 -0.005 0.000 1.264 149 F CB -0.234 38.763 39.000 -0.005 0.000 1.001 149 F HN -0.059 nan 8.300 nan 0.000 0.479 150 M N -0.281 119.305 119.600 -0.023 0.000 2.557 150 M HA 0.110 4.590 4.480 -0.000 0.000 0.259 150 M C 1.401 177.631 176.300 -0.115 0.000 1.086 150 M CA 1.124 56.358 55.300 -0.110 0.000 1.096 150 M CB -0.531 32.089 32.600 0.033 0.000 1.424 150 M HN 0.386 nan 8.290 nan 0.000 0.488 151 G N 1.504 110.254 108.800 -0.082 0.000 2.160 151 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.244 151 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.244 151 G C -0.029 174.850 174.900 -0.035 0.000 1.022 151 G CA -0.208 44.853 45.100 -0.065 0.000 0.741 151 G HN 0.376 nan 8.290 nan 0.000 0.508 155 V N 1.806 121.662 119.914 -0.097 0.000 2.588 155 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 155 V C -0.601 175.379 176.094 -0.190 0.000 1.042 155 V CA -0.403 61.822 62.300 -0.126 0.000 0.877 155 V CB 2.085 33.873 31.823 -0.059 0.000 0.996 155 V HN 0.595 nan 8.190 nan 0.000 0.425 156 Q N 1.504 121.103 119.800 -0.334 0.000 2.365 156 Q HA 0.665 5.005 4.340 -0.000 0.000 0.269 156 Q C -0.489 175.402 176.000 -0.181 0.000 1.061 156 Q CA -0.199 55.376 55.803 -0.381 0.000 0.816 156 Q CB 2.375 30.556 28.738 -0.929 0.000 1.325 156 Q HN 0.842 nan 8.270 nan 0.000 0.446 157 T N 2.492 117.028 114.554 -0.031 0.000 2.934 157 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 157 T C -1.340 173.496 174.700 0.227 0.000 1.005 157 T CA -0.270 61.855 62.100 0.041 0.000 1.041 157 T CB 0.343 69.216 68.868 0.009 0.000 1.042 157 T HN 0.466 nan 8.240 nan 0.000 0.505 158 Y N -0.591 119.832 120.300 0.205 0.000 2.386 158 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 158 Y C -0.108 175.898 175.900 0.178 0.000 1.002 158 Y CA -1.633 56.589 58.100 0.203 0.000 1.068 158 Y CB 0.661 39.257 38.460 0.226 0.000 1.203 158 Y HN 0.415 nan 8.280 nan 0.000 0.443 159 R N 1.932 122.613 120.500 0.302 0.000 2.758 159 R HA 0.039 4.379 4.340 -0.000 0.000 0.263 159 R C -0.764 175.748 176.300 0.352 0.000 1.010 159 R CA 1.107 57.343 56.100 0.227 0.000 1.114 159 R CB 0.227 30.609 30.300 0.137 0.000 0.985 159 R HN 0.975 nan 8.270 nan 0.000 0.439 160 Y N 0.935 121.301 120.300 0.110 0.000 3.297 160 Y HA 0.146 4.696 4.550 -0.000 0.000 0.165 160 Y C -0.711 175.230 175.900 0.068 0.000 0.957 160 Y CA -0.435 57.726 58.100 0.100 0.000 1.825 160 Y CB 0.220 38.706 38.460 0.043 0.000 1.403 160 Y HN 0.471 nan 8.280 nan 0.000 0.297 161 F N 3.978 124.001 119.950 0.122 0.000 2.438 161 F HA 0.260 4.787 4.527 -0.000 0.000 0.356 161 F C 0.035 175.814 175.800 -0.035 0.000 1.099 161 F CA -0.422 57.582 58.000 0.008 0.000 1.185 161 F CB 0.393 39.429 39.000 0.060 0.000 1.115 161 F HN 0.099 nan 8.300 nan 0.000 0.526 162 D N 5.376 125.398 120.400 -0.630 0.000 2.396 162 D HA 0.235 4.875 4.640 -0.000 0.000 0.225 162 D C 0.736 176.595 176.300 -0.735 0.000 1.121 162 D CA 0.102 53.811 54.000 -0.485 0.000 0.853 162 D CB 1.736 42.305 40.800 -0.386 0.000 1.043 162 D HN 0.788 nan 8.370 nan 0.000 0.500 163 A N 4.071 126.699 122.820 -0.320 0.000 2.024 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 163 A C 1.859 179.321 177.584 -0.203 0.000 1.164 163 A CA 1.378 53.334 52.037 -0.136 0.000 0.643 163 A CB -0.209 18.822 19.000 0.053 0.000 0.806 163 A HN 0.753 nan 8.150 nan 0.000 0.451 164 E N -0.456 119.606 120.200 -0.230 0.000 2.033 164 E HA -0.131 4.218 4.350 -0.000 0.000 0.189 164 E C 1.955 178.397 176.600 -0.263 0.000 0.979 164 E CA 1.603 57.887 56.400 -0.194 0.000 0.802 164 E CB -0.079 29.536 29.700 -0.141 0.000 0.763 164 E HN 0.649 nan 8.360 nan 0.000 0.449 165 T N -2.396 111.965 114.554 -0.321 0.000 3.065 165 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 165 T C 0.710 175.114 174.700 -0.493 0.000 1.099 165 T CA 0.253 62.164 62.100 -0.316 0.000 1.063 165 T CB 0.101 68.832 68.868 -0.228 0.000 0.948 165 T HN 0.137 nan 8.240 nan 0.000 0.506 166 R N 0.098 120.160 120.500 -0.730 0.000 4.000 166 R HA -0.100 4.240 4.340 -0.000 0.000 0.362 166 R C 0.707 176.701 176.300 -0.511 0.000 1.183 166 R CA 0.898 56.451 56.100 -0.912 0.000 1.011 166 R CB -2.140 27.358 30.300 -1.337 0.000 1.501 166 R HN 0.740 nan 8.270 nan 0.000 0.553 167 G N -1.511 107.009 108.800 -0.466 0.000 2.828 167 G HA2 0.600 4.560 3.960 -0.000 0.000 0.244 167 G HA3 0.600 4.560 3.960 -0.000 0.000 0.244 167 G C -0.798 173.906 174.900 -0.327 0.000 1.365 167 G CA -0.263 44.702 45.100 -0.224 0.000 1.041 167 G HN 0.040 nan 8.290 nan 0.000 0.560 168 V N 1.017 120.767 119.914 -0.273 0.000 2.407 168 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 168 V C -0.425 175.527 176.094 -0.237 0.000 1.037 168 V CA -0.468 61.604 62.300 -0.381 0.000 0.900 168 V CB 1.466 33.006 31.823 -0.472 0.000 0.983 168 V HN 0.690 nan 8.190 nan 0.000 0.459 169 D N 3.721 123.990 120.400 -0.219 0.000 2.551 169 D HA 0.046 4.686 4.640 -0.000 0.000 0.223 169 D C 0.761 177.043 176.300 -0.031 0.000 1.144 169 D CA -0.262 53.675 54.000 -0.106 0.000 1.025 169 D CB 0.027 40.773 40.800 -0.089 0.000 1.085 169 D HN 0.400 nan 8.370 nan 0.000 0.506 170 F N 2.304 122.146 119.950 -0.179 0.000 2.171 170 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 170 F C 1.852 177.594 175.800 -0.095 0.000 1.090 170 F CA 1.144 59.054 58.000 -0.151 0.000 1.293 170 F CB 0.272 39.183 39.000 -0.149 0.000 1.013 170 F HN 0.260 nan 8.300 nan 0.000 0.486 171 E N 0.033 120.164 120.200 -0.115 0.000 2.051 171 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 171 E C 2.571 179.066 176.600 -0.173 0.000 0.991 171 E CA 1.262 57.556 56.400 -0.176 0.000 0.799 171 E CB -1.274 28.380 29.700 -0.077 0.000 0.748 171 E HN 0.491 nan 8.360 nan 0.000 0.449 172 G N 1.418 110.157 108.800 -0.100 0.000 2.404 172 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 172 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 172 G C 1.648 176.520 174.900 -0.048 0.000 1.174 172 G CA 1.007 46.076 45.100 -0.052 0.000 0.780 172 G HN 0.220 nan 8.290 nan 0.000 0.537 173 M N 0.189 119.754 119.600 -0.059 0.000 2.108 173 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 173 M C 2.527 178.702 176.300 -0.209 0.000 1.066 173 M CA 1.794 57.076 55.300 -0.030 0.000 1.107 173 M CB -0.172 32.435 32.600 0.012 0.000 1.356 173 M HN 0.135 nan 8.290 nan 0.000 0.406 174 K N 0.176 120.340 120.400 -0.392 0.000 2.009 174 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 174 K C 2.074 178.541 176.600 -0.222 0.000 1.049 174 K CA 1.640 57.688 56.287 -0.398 0.000 0.929 174 K CB -0.411 31.781 32.500 -0.513 0.000 0.714 174 K HN 0.495 nan 8.250 nan 0.000 0.440 175 A N 2.058 124.783 122.820 -0.159 0.000 1.883 175 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 175 A C 1.674 179.229 177.584 -0.049 0.000 1.186 175 A CA 2.181 54.165 52.037 -0.088 0.000 0.624 175 A CB -0.605 18.360 19.000 -0.058 0.000 0.822 175 A HN 0.230 nan 8.150 nan 0.000 0.444 176 D N -0.136 120.258 120.400 -0.011 0.000 2.178 176 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 176 D C 1.814 178.122 176.300 0.014 0.000 0.980 176 D CA 0.847 54.890 54.000 0.072 0.000 0.842 176 D CB -0.290 40.619 40.800 0.180 0.000 0.948 176 D HN 0.458 nan 8.370 nan 0.000 0.472 177 L N 0.346 121.492 121.223 -0.127 0.000 2.313 177 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 177 L C 2.293 179.008 176.870 -0.258 0.000 1.119 177 L CA 0.438 55.100 54.840 -0.297 0.000 0.809 177 L CB -0.228 41.620 42.059 -0.350 0.000 0.933 177 L HN -0.037 nan 8.230 nan 0.000 0.449 178 A N 0.147 122.872 122.820 -0.159 0.000 2.125 178 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 178 A C 2.321 179.852 177.584 -0.089 0.000 1.156 178 A CA 1.454 53.420 52.037 -0.117 0.000 0.671 178 A CB -0.391 18.557 19.000 -0.085 0.000 0.794 178 A HN 0.382 nan 8.150 nan 0.000 0.459 179 A N -0.637 122.142 122.820 -0.068 0.000 2.208 179 A HA 0.572 4.892 4.320 -0.000 0.000 0.209 179 A C 1.325 178.910 177.584 0.001 0.000 1.161 179 A CA 0.629 52.672 52.037 0.009 0.000 0.782 179 A CB -0.737 18.326 19.000 0.105 0.000 0.816 179 A HN 0.924 nan 8.150 nan 0.000 0.477 180 A N 0.495 123.185 122.820 -0.216 0.000 2.483 180 A HA 0.435 4.755 4.320 -0.000 0.000 0.238 180 A C 0.423 177.969 177.584 -0.063 0.000 1.070 180 A CA 0.131 51.998 52.037 -0.285 0.000 0.770 180 A CB 0.149 18.797 19.000 -0.586 0.000 1.008 180 A HN 0.501 nan 8.150 nan 0.000 0.497 181 K N 0.341 120.763 120.400 0.037 0.000 2.245 181 K HA 0.384 4.703 4.320 -0.000 0.000 0.234 181 K C -0.365 176.253 176.600 0.029 0.000 1.021 181 K CA -1.057 55.255 56.287 0.040 0.000 0.898 181 K CB 0.874 33.418 32.500 0.074 0.000 1.163 181 K HN 0.571 nan 8.250 nan 0.000 0.459 182 K N 0.448 120.862 120.400 0.023 0.000 2.436 182 K HA 0.039 4.358 4.320 -0.000 0.000 0.282 182 K C 0.576 177.196 176.600 0.034 0.000 1.044 182 K CA 1.393 57.692 56.287 0.020 0.000 1.028 182 K CB -0.302 32.208 32.500 0.016 0.000 0.919 182 K HN 0.734 nan 8.250 nan 0.000 0.474 183 G N 2.937 111.758 108.800 0.035 0.000 2.175 183 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 183 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 183 G C -0.350 174.591 174.900 0.070 0.000 0.982 183 G CA 0.114 45.242 45.100 0.045 0.000 0.641 183 G HN 0.668 nan 8.290 nan 0.000 0.527 184 D N 0.069 120.525 120.400 0.092 0.000 2.329 184 D HA 0.528 5.168 4.640 -0.000 0.000 0.246 184 D C 0.647 177.035 176.300 0.146 0.000 1.111 184 D CA -0.079 54.017 54.000 0.161 0.000 0.941 184 D CB 1.074 42.040 40.800 0.278 0.000 1.169 184 D HN 0.339 nan 8.370 nan 0.000 0.441 185 M N 1.355 121.072 119.600 0.195 0.000 2.268 185 M HA 0.356 4.836 4.480 -0.000 0.000 0.344 185 M C -1.586 174.859 176.300 0.243 0.000 1.106 185 M CA -0.649 54.750 55.300 0.166 0.000 1.010 185 M CB 1.212 33.890 32.600 0.129 0.000 1.649 185 M HN -0.037 nan 8.290 nan 0.000 0.443 186 V N 6.700 126.716 119.914 0.170 0.000 2.334 186 V HA 0.358 4.477 4.120 -0.000 0.000 0.281 186 V C -0.390 175.827 176.094 0.204 0.000 1.016 186 V CA -0.706 61.714 62.300 0.200 0.000 0.832 186 V CB 1.481 33.321 31.823 0.029 0.000 0.999 186 V HN 0.810 nan 8.190 nan 0.000 0.439 187 L N 6.473 127.852 121.223 0.260 0.000 2.281 187 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 187 L C -1.119 175.919 176.870 0.281 0.000 1.074 187 L CA -0.328 54.611 54.840 0.165 0.000 0.817 187 L CB 0.728 42.789 42.059 0.004 0.000 1.168 187 L HN 0.402 nan 8.230 nan 0.000 0.434 188 L N 4.648 126.024 121.223 0.254 0.000 2.354 188 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 188 L C -0.072 177.005 176.870 0.344 0.000 1.005 188 L CA -0.570 54.503 54.840 0.388 0.000 0.819 188 L CB 1.579 43.920 42.059 0.469 0.000 1.311 188 L HN 0.514 nan 8.230 nan 0.000 0.423 189 H N 1.439 120.700 119.070 0.319 0.000 2.620 189 H HA 0.136 4.692 4.556 -0.000 0.000 0.313 189 H C 0.912 176.489 175.328 0.416 0.000 1.075 189 H CA 0.270 56.484 56.048 0.277 0.000 1.397 189 H CB 1.760 31.639 29.762 0.195 0.000 1.446 189 H HN 0.879 nan 8.280 nan 0.000 0.493 190 G N 2.962 111.993 108.800 0.383 0.000 2.418 190 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 190 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 190 G C 0.611 175.769 174.900 0.431 0.000 1.158 190 G CA 1.147 46.452 45.100 0.340 0.000 0.771 190 G HN 0.759 nan 8.290 nan 0.000 0.545 191 C N -5.017 114.518 119.300 0.392 0.000 3.295 191 C HA 0.513 4.973 4.460 -0.000 0.000 0.341 191 C C 0.357 175.549 174.990 0.336 0.000 1.418 191 C CA -1.054 58.182 59.018 0.364 0.000 1.240 191 C CB 0.638 28.545 27.740 0.278 0.000 1.562 191 C HN 0.845 nan 8.230 nan 0.000 0.457 192 C N 2.391 121.844 119.300 0.255 0.000 2.977 192 C HA -0.123 4.337 4.460 -0.000 0.000 0.252 192 C C 0.597 175.669 174.990 0.136 0.000 1.310 192 C CA 1.085 60.185 59.018 0.137 0.000 2.393 192 C CB -3.188 24.560 27.740 0.014 0.000 1.512 192 C HN 1.141 nan 8.230 nan 0.000 0.453 193 H N 2.171 121.278 119.070 0.061 0.000 3.125 193 H HA 0.065 4.621 4.556 -0.000 0.000 0.310 193 H C 0.492 175.761 175.328 -0.099 0.000 0.980 193 H CA 1.147 57.144 56.048 -0.085 0.000 1.422 193 H CB 0.492 30.163 29.762 -0.153 0.000 1.432 193 H HN 0.722 nan 8.280 nan 0.000 0.577 194 N N 6.900 125.383 118.700 -0.361 0.000 2.408 194 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 194 N C -1.971 173.367 175.510 -0.286 0.000 1.002 194 N CA -2.247 50.704 53.050 -0.165 0.000 0.907 194 N CB 1.729 40.204 38.487 -0.020 0.000 1.161 194 N HN 0.344 nan 8.380 nan 0.000 0.488 195 P HA 0.008 nan 4.420 nan 0.000 0.239 195 P C 0.992 178.245 177.300 -0.078 0.000 1.188 195 P CA 0.671 63.675 63.100 -0.161 0.000 0.794 195 P CB 0.234 31.822 31.700 -0.187 0.000 0.937 196 T N -2.825 111.706 114.554 -0.039 0.000 2.684 196 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 196 T C 1.865 176.468 174.700 -0.162 0.000 1.036 196 T CA 2.098 64.092 62.100 -0.178 0.000 1.148 196 T CB -1.487 67.264 68.868 -0.195 0.000 0.863 196 T HN 0.236 nan 8.240 nan 0.000 0.436 197 G N 1.341 110.079 108.800 -0.104 0.000 2.195 197 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.246 197 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.246 197 G C 0.273 174.899 174.900 -0.456 0.000 0.984 197 G CA 0.071 45.016 45.100 -0.258 0.000 0.633 197 G HN 1.356 nan 8.290 nan 0.000 0.525 198 A N 0.389 123.012 122.820 -0.330 0.000 2.362 198 A HA 0.682 5.002 4.320 -0.000 0.000 0.276 198 A C 0.258 177.900 177.584 0.097 0.000 1.153 198 A CA -0.093 51.908 52.037 -0.060 0.000 0.813 198 A CB 0.342 19.415 19.000 0.121 0.000 1.081 198 A HN 0.363 nan 8.150 nan 0.000 0.507 199 N N 1.168 119.920 118.700 0.086 0.000 2.380 199 N HA 0.503 5.243 4.740 -0.000 0.000 0.290 199 N C -0.978 174.522 175.510 -0.017 0.000 1.236 199 N CA -0.561 52.559 53.050 0.116 0.000 0.780 199 N CB 1.454 40.044 38.487 0.171 0.000 1.438 199 N HN 0.554 nan 8.380 nan 0.000 0.491 200 L N 0.882 122.058 121.223 -0.079 0.000 2.395 200 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 200 L C 1.197 177.969 176.870 -0.164 0.000 1.133 200 L CA -0.513 54.127 54.840 -0.333 0.000 0.812 200 L CB 0.820 42.386 42.059 -0.821 0.000 1.125 200 L HN 0.615 nan 8.230 nan 0.000 0.452 201 T N -0.951 113.481 114.554 -0.204 0.000 2.899 201 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 201 T C 0.906 175.650 174.700 0.072 0.000 1.004 201 T CA -0.815 61.261 62.100 -0.040 0.000 1.043 201 T CB 1.438 70.250 68.868 -0.093 0.000 1.013 201 T HN 0.420 nan 8.240 nan 0.000 0.518 202 L N 0.752 122.091 121.223 0.192 0.000 2.127 202 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 202 L C 2.050 179.023 176.870 0.172 0.000 1.089 202 L CA 1.803 56.804 54.840 0.268 0.000 0.757 202 L CB -0.970 41.179 42.059 0.150 0.000 0.899 202 L HN 0.763 nan 8.230 nan 0.000 0.434 203 D N -1.288 119.145 120.400 0.056 0.000 2.183 203 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 203 D C 2.036 178.317 176.300 -0.031 0.000 0.969 203 D CA 0.896 54.907 54.000 0.020 0.000 0.842 203 D CB 0.208 41.000 40.800 -0.013 0.000 0.957 203 D HN 0.539 nan 8.370 nan 0.000 0.484 204 Q N -0.850 118.830 119.800 -0.200 0.000 2.172 204 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 204 Q C 2.009 177.913 176.000 -0.160 0.000 0.964 204 Q CA 0.785 56.275 55.803 -0.522 0.000 0.855 204 Q CB 0.023 28.064 28.738 -1.162 0.000 0.918 204 Q HN 0.394 nan 8.270 nan 0.000 0.444 205 W N 0.551 121.815 121.300 -0.060 0.000 2.355 205 W HA -0.187 4.473 4.660 -0.000 0.000 0.309 205 W C 2.508 179.058 176.519 0.052 0.000 1.206 205 W CA 0.961 58.324 57.345 0.030 0.000 1.284 205 W CB -0.180 29.295 29.460 0.026 0.000 1.145 205 W HN 0.157 nan 8.180 nan 0.000 0.502 206 A N 0.350 123.344 122.820 0.290 0.000 1.892 206 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 206 A C 1.745 179.429 177.584 0.167 0.000 1.188 206 A CA 2.156 54.302 52.037 0.182 0.000 0.631 206 A CB -0.895 18.178 19.000 0.122 0.000 0.822 206 A HN 0.403 nan 8.150 nan 0.000 0.447 207 E N -0.662 119.649 120.200 0.184 0.000 2.051 207 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 207 E C 1.942 178.651 176.600 0.182 0.000 0.991 207 E CA 1.044 57.561 56.400 0.194 0.000 0.799 207 E CB -0.227 29.657 29.700 0.306 0.000 0.748 207 E HN 0.521 nan 8.360 nan 0.000 0.449 208 I N 1.230 121.948 120.570 0.246 0.000 2.264 208 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 208 I C 2.478 178.675 176.117 0.133 0.000 1.111 208 I CA 1.117 62.516 61.300 0.165 0.000 1.382 208 I CB -1.427 36.683 38.000 0.182 0.000 1.060 208 I HN 0.023 nan 8.210 nan 0.000 0.418 209 A N 0.223 123.150 122.820 0.178 0.000 1.940 209 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 209 A C 2.568 180.195 177.584 0.072 0.000 1.176 209 A CA 2.103 54.218 52.037 0.129 0.000 0.631 209 A CB -0.687 18.391 19.000 0.130 0.000 0.814 209 A HN 0.443 nan 8.150 nan 0.000 0.446 210 S N -0.153 115.587 115.700 0.067 0.000 2.368 210 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 210 S C 1.741 176.347 174.600 0.010 0.000 1.029 210 S CA 1.430 59.651 58.200 0.036 0.000 0.988 210 S CB -0.461 62.762 63.200 0.038 0.000 0.838 210 S HN 0.568 nan 8.310 nan 0.000 0.462 211 I N 1.292 121.861 120.570 -0.002 0.000 2.394 211 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 211 I C 1.920 178.010 176.117 -0.046 0.000 1.136 211 I CA 0.904 62.179 61.300 -0.042 0.000 1.425 211 I CB -0.343 37.608 38.000 -0.083 0.000 1.079 211 I HN 0.225 nan 8.210 nan 0.000 0.425 212 L N 0.234 121.445 121.223 -0.020 0.000 2.072 212 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 212 L C 2.518 179.381 176.870 -0.011 0.000 1.079 212 L CA 1.305 56.133 54.840 -0.020 0.000 0.752 212 L CB -0.578 41.489 42.059 0.012 0.000 0.906 212 L HN 0.232 nan 8.230 nan 0.000 0.436 213 E N 0.404 120.606 120.200 0.002 0.000 2.038 213 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 213 E C 2.102 178.698 176.600 -0.006 0.000 1.000 213 E CA 1.320 57.722 56.400 0.003 0.000 0.803 213 E CB -0.137 29.569 29.700 0.009 0.000 0.750 213 E HN 0.320 nan 8.360 nan 0.000 0.448 214 K N 0.434 120.828 120.400 -0.011 0.000 2.034 214 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 214 K C 2.393 178.979 176.600 -0.023 0.000 1.051 214 K CA 2.260 58.536 56.287 -0.017 0.000 0.931 214 K CB -0.214 32.272 32.500 -0.024 0.000 0.715 214 K HN 0.258 nan 8.250 nan 0.000 0.446 215 T N -3.495 111.037 114.554 -0.036 0.000 2.985 215 T HA 0.100 4.450 4.350 -0.000 0.000 0.266 215 T C 1.347 176.031 174.700 -0.026 0.000 1.076 215 T CA 0.881 62.956 62.100 -0.042 0.000 1.135 215 T CB -0.084 68.737 68.868 -0.079 0.000 0.890 215 T HN 0.461 nan 8.240 nan 0.000 0.480 216 G N 1.452 110.240 108.800 -0.020 0.000 2.160 216 G HA2 0.028 3.988 3.960 -0.000 0.000 0.244 216 G HA3 0.028 3.988 3.960 -0.000 0.000 0.244 216 G C 0.153 175.051 174.900 -0.004 0.000 1.022 216 G CA -0.051 45.045 45.100 -0.007 0.000 0.741 216 G HN 1.175 nan 8.290 nan 0.000 0.508 217 A N -0.424 122.385 122.820 -0.018 0.000 2.354 217 A HA 0.744 5.064 4.320 -0.000 0.000 0.269 217 A C 0.325 177.915 177.584 0.011 0.000 1.109 217 A CA -0.308 51.722 52.037 -0.011 0.000 0.800 217 A CB 0.969 19.928 19.000 -0.067 0.000 1.045 217 A HN 1.489 nan 8.150 nan 0.000 0.489 218 L N 5.053 126.297 121.223 0.033 0.000 2.315 218 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 218 L C -2.155 174.749 176.870 0.056 0.000 1.089 218 L CA -1.940 52.925 54.840 0.042 0.000 0.833 218 L CB 0.760 42.847 42.059 0.046 0.000 1.170 218 L HN 0.422 nan 8.230 nan 0.000 0.442 219 P HA 0.168 nan 4.420 nan 0.000 0.287 219 P C -1.198 176.148 177.300 0.077 0.000 1.281 219 P CA -0.573 62.575 63.100 0.080 0.000 0.781 219 P CB 1.541 33.295 31.700 0.090 0.000 0.903 220 L N 5.754 127.029 121.223 0.087 0.000 2.276 220 L HA 0.435 4.775 4.340 -0.000 0.000 0.286 220 L C -0.615 176.300 176.870 0.075 0.000 1.024 220 L CA -0.602 54.278 54.840 0.067 0.000 0.826 220 L CB 0.164 42.255 42.059 0.054 0.000 1.211 220 L HN 0.236 nan 8.230 nan 0.000 0.422 221 I N 4.297 124.908 120.570 0.067 0.000 2.321 221 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 221 I C -0.333 175.808 176.117 0.041 0.000 0.998 221 I CA -0.528 60.821 61.300 0.082 0.000 1.227 221 I CB 1.321 39.363 38.000 0.069 0.000 1.368 221 I HN 0.524 nan 8.210 nan 0.000 0.466 222 D N 7.468 127.878 120.400 0.017 0.000 2.411 222 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 222 D C -0.947 175.345 176.300 -0.012 0.000 1.156 222 D CA -0.345 53.633 54.000 -0.036 0.000 0.874 222 D CB 1.033 41.752 40.800 -0.135 0.000 1.034 222 D HN 0.242 nan 8.370 nan 0.000 0.502 223 L N 4.002 125.222 121.223 -0.005 0.000 2.321 223 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 223 L C 0.529 177.373 176.870 -0.043 0.000 1.050 223 L CA -0.179 54.672 54.840 0.018 0.000 0.893 223 L CB 0.957 43.033 42.059 0.029 0.000 1.272 223 L HN 0.425 nan 8.230 nan 0.000 0.435 224 A N 3.687 126.441 122.820 -0.111 0.000 2.382 224 A HA 0.238 4.558 4.320 -0.000 0.000 0.228 224 A C 0.298 177.565 177.584 -0.528 0.000 1.217 224 A CA 0.225 52.050 52.037 -0.354 0.000 0.923 224 A CB 0.088 18.733 19.000 -0.591 0.000 0.979 224 A HN 0.623 nan 8.150 nan 0.000 0.515 225 Y N 0.193 120.518 120.300 0.042 0.000 2.698 225 Y HA 0.304 4.854 4.550 -0.000 0.000 0.261 225 Y C 0.604 176.661 175.900 0.261 0.000 1.104 225 Y CA -0.774 57.391 58.100 0.108 0.000 1.145 225 Y CB 0.078 38.540 38.460 0.003 0.000 1.191 225 Y HN 0.347 nan 8.280 nan 0.000 0.564 226 Q N 0.951 120.918 119.800 0.278 0.000 2.239 226 Q HA 0.302 4.642 4.340 -0.000 0.000 0.286 226 Q C 1.084 177.196 176.000 0.188 0.000 1.102 226 Q CA 1.455 57.384 55.803 0.210 0.000 0.936 226 Q CB 0.156 28.984 28.738 0.151 0.000 1.127 226 Q HN 0.820 nan 8.270 nan 0.000 0.380 227 G N 3.410 112.269 108.800 0.098 0.000 2.179 227 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 227 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 227 G C 0.106 174.893 174.900 -0.188 0.000 0.990 227 G CA -0.004 45.033 45.100 -0.104 0.000 0.646 227 G HN 0.662 nan 8.290 nan 0.000 0.517 228 F N 1.210 121.162 119.950 0.004 0.000 2.721 228 F HA 0.410 4.937 4.527 -0.000 0.000 0.301 228 F C 2.237 178.032 175.800 -0.009 0.000 1.096 228 F CA 1.027 59.023 58.000 -0.006 0.000 1.308 228 F CB 0.606 39.645 39.000 0.066 0.000 1.086 228 F HN 0.300 nan 8.300 nan 0.000 0.587 229 G N -0.442 108.459 108.800 0.168 0.000 2.600 229 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.225 229 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.225 229 G C 0.974 175.910 174.900 0.061 0.000 1.623 229 G CA 0.356 45.527 45.100 0.118 0.000 0.903 229 G HN 0.069 nan 8.290 nan 0.000 0.574 230 D N -0.004 120.426 120.400 0.051 0.000 2.423 230 D HA 0.332 4.972 4.640 -0.000 0.000 0.212 230 D C 1.136 177.425 176.300 -0.017 0.000 1.060 230 D CA 1.106 55.118 54.000 0.020 0.000 0.872 230 D CB 1.785 42.607 40.800 0.037 0.000 1.012 230 D HN 0.522 nan 8.370 nan 0.000 0.503 234 E N 1.315 121.503 120.200 -0.019 0.000 2.031 234 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 234 E C 1.627 178.223 176.600 -0.007 0.000 0.994 234 E CA 1.867 58.261 56.400 -0.011 0.000 0.800 234 E CB 0.083 29.774 29.700 -0.016 0.000 0.752 234 E HN 0.432 nan 8.360 nan 0.000 0.447 235 E N 1.088 121.286 120.200 -0.003 0.000 2.058 235 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 235 E C 1.719 178.338 176.600 0.031 0.000 0.997 235 E CA 1.383 57.791 56.400 0.012 0.000 0.801 235 E CB -0.173 29.537 29.700 0.017 0.000 0.746 235 E HN 0.187 nan 8.360 nan 0.000 0.450 236 D N -0.281 120.146 120.400 0.045 0.000 2.263 236 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 236 D C 1.303 177.633 176.300 0.051 0.000 0.971 236 D CA 1.215 55.264 54.000 0.082 0.000 0.867 236 D CB -0.094 40.771 40.800 0.109 0.000 0.929 236 D HN 0.234 nan 8.370 nan 0.000 0.492 237 A N 0.115 122.940 122.820 0.007 0.000 2.308 237 A HA 0.431 4.751 4.320 -0.000 0.000 0.217 237 A C 2.123 179.643 177.584 -0.107 0.000 1.216 237 A CA 0.754 52.767 52.037 -0.040 0.000 0.864 237 A CB 0.002 18.989 19.000 -0.021 0.000 0.902 237 A HN 0.136 nan 8.150 nan 0.000 0.499 238 A N 0.254 123.018 122.820 -0.092 0.000 1.892 238 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 238 A C 2.341 179.750 177.584 -0.291 0.000 1.188 238 A CA 2.077 54.038 52.037 -0.125 0.000 0.631 238 A CB -1.323 17.644 19.000 -0.055 0.000 0.822 238 A HN 0.710 nan 8.150 nan 0.000 0.447 239 G N -1.178 107.324 108.800 -0.496 0.000 2.459 239 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 239 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 239 G C 1.600 175.864 174.900 -1.062 0.000 1.183 239 G CA 1.731 46.025 45.100 -1.344 0.000 0.776 239 G HN 0.441 nan 8.290 nan 0.000 0.552 240 T N 0.717 114.889 114.554 -0.637 0.000 2.720 240 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 240 T C 2.474 177.018 174.700 -0.261 0.000 1.037 240 T CA 1.336 63.208 62.100 -0.379 0.000 1.144 240 T CB -0.175 68.578 68.868 -0.191 0.000 0.864 240 T HN 0.272 nan 8.240 nan 0.000 0.444 241 R N 0.367 120.739 120.500 -0.215 0.000 2.120 241 R HA 0.082 4.422 4.340 -0.000 0.000 0.234 241 R C 2.455 178.678 176.300 -0.129 0.000 1.123 241 R CA 0.774 56.792 56.100 -0.136 0.000 0.975 241 R CB -0.482 29.757 30.300 -0.100 0.000 0.866 241 R HN 0.344 nan 8.270 nan 0.000 0.446 242 L N 0.685 121.800 121.223 -0.180 0.000 2.005 242 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 242 L C 1.976 178.797 176.870 -0.081 0.000 1.072 242 L CA 1.306 56.078 54.840 -0.114 0.000 0.744 242 L CB -0.141 41.851 42.059 -0.111 0.000 0.895 242 L HN 0.079 nan 8.230 nan 0.000 0.433 243 I N 0.687 121.181 120.570 -0.127 0.000 2.208 243 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 243 I C 2.841 178.935 176.117 -0.039 0.000 1.097 243 I CA 1.614 62.882 61.300 -0.053 0.000 1.363 243 I CB -1.930 36.029 38.000 -0.068 0.000 1.051 243 I HN 0.377 nan 8.210 nan 0.000 0.413 244 A N 0.927 123.709 122.820 -0.064 0.000 1.972 244 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 244 A C 2.483 180.050 177.584 -0.029 0.000 1.169 244 A CA 2.146 54.158 52.037 -0.042 0.000 0.635 244 A CB -0.666 18.303 19.000 -0.052 0.000 0.810 244 A HN 0.584 nan 8.150 nan 0.000 0.446 245 S N -0.883 114.798 115.700 -0.031 0.000 2.470 245 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 245 S C 1.794 176.389 174.600 -0.008 0.000 1.006 245 S CA 0.686 58.875 58.200 -0.019 0.000 0.934 245 S CB -0.160 63.028 63.200 -0.021 0.000 0.778 245 S HN 0.643 nan 8.310 nan 0.000 0.517 246 R N -0.072 120.427 120.500 -0.003 0.000 2.225 246 R HA 0.380 4.719 4.340 -0.000 0.000 0.194 246 R C -0.280 176.027 176.300 0.011 0.000 0.957 246 R CA 0.086 56.191 56.100 0.009 0.000 1.042 246 R CB 0.219 30.531 30.300 0.020 0.000 1.004 246 R HN 0.357 nan 8.270 nan 0.000 0.509 247 I N 2.233 122.809 120.570 0.010 0.000 2.359 247 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 247 I C -1.739 174.383 176.117 0.007 0.000 0.987 247 I CA -2.913 58.395 61.300 0.013 0.000 1.225 247 I CB 1.055 39.067 38.000 0.021 0.000 1.366 247 I HN -0.241 nan 8.210 nan 0.000 0.466 248 P HA -0.074 nan 4.420 nan 0.000 0.215 248 P C -0.160 177.144 177.300 0.006 0.000 1.157 248 P CA 1.345 64.448 63.100 0.006 0.000 0.868 248 P CB 0.405 32.109 31.700 0.006 0.000 0.788 249 E N -0.462 119.745 120.200 0.010 0.000 2.165 249 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 249 E C -1.241 175.369 176.600 0.017 0.000 0.889 249 E CA -0.629 55.779 56.400 0.012 0.000 0.756 249 E CB 2.153 31.862 29.700 0.015 0.000 1.131 249 E HN -0.227 nan 8.360 nan 0.000 0.411 250 V N 3.338 123.261 119.914 0.014 0.000 2.841 250 V HA 0.388 4.508 4.120 -0.000 0.000 0.310 250 V C -1.065 175.040 176.094 0.019 0.000 1.090 250 V CA -0.945 61.366 62.300 0.018 0.000 0.930 250 V CB 2.024 33.851 31.823 0.007 0.000 1.014 250 V HN 0.484 nan 8.190 nan 0.000 0.425 251 L N 4.608 125.848 121.223 0.027 0.000 2.325 251 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 251 L C -0.481 176.405 176.870 0.026 0.000 1.004 251 L CA -0.103 54.754 54.840 0.028 0.000 0.823 251 L CB 1.373 43.455 42.059 0.038 0.000 1.236 251 L HN 0.486 nan 8.230 nan 0.000 0.415 252 I N 3.185 123.765 120.570 0.017 0.000 2.362 252 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 252 I C 0.048 176.175 176.117 0.017 0.000 0.994 252 I CA -0.630 60.677 61.300 0.012 0.000 1.158 252 I CB 1.882 39.879 38.000 -0.004 0.000 1.315 252 I HN 0.675 nan 8.210 nan 0.000 0.451 253 A N 5.910 128.742 122.820 0.021 0.000 2.394 253 A HA 0.797 5.117 4.320 -0.000 0.000 0.333 253 A C 0.039 177.627 177.584 0.006 0.000 1.397 253 A CA -0.410 51.643 52.037 0.026 0.000 0.884 253 A CB 0.385 19.411 19.000 0.042 0.000 1.147 253 A HN 0.765 nan 8.150 nan 0.000 0.505 254 A N 1.657 124.479 122.820 0.004 0.000 2.279 254 A HA 0.829 5.149 4.320 -0.000 0.000 0.303 254 A C 0.380 177.958 177.584 -0.010 0.000 1.108 254 A CA -0.223 51.809 52.037 -0.007 0.000 0.830 254 A CB 0.972 19.969 19.000 -0.006 0.000 1.106 254 A HN 1.194 nan 8.150 nan 0.000 0.493 255 S N -0.986 114.694 115.700 -0.034 0.000 2.542 255 S HA 0.465 4.935 4.470 -0.000 0.000 0.293 255 S C -0.051 174.549 174.600 0.000 0.000 1.089 255 S CA -0.458 57.713 58.200 -0.049 0.000 0.961 255 S CB 1.257 64.368 63.200 -0.149 0.000 1.062 255 S HN 0.786 nan 8.310 nan 0.000 0.483 256 C N 1.940 121.244 119.300 0.006 0.000 3.403 256 C HA 0.263 4.723 4.460 -0.000 0.000 0.317 256 C C 2.512 177.521 174.990 0.031 0.000 1.346 256 C CA -0.066 59.004 59.018 0.087 0.000 1.743 256 C CB -1.048 26.648 27.740 -0.073 0.000 2.308 256 C HN 0.885 nan 8.230 nan 0.000 0.675 257 S N 2.248 117.888 115.700 -0.101 0.000 2.372 257 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 257 S C 1.777 176.013 174.600 -0.606 0.000 1.044 257 S CA 1.908 59.949 58.200 -0.265 0.000 1.050 257 S CB -0.107 62.994 63.200 -0.166 0.000 0.901 257 S HN 0.683 nan 8.310 nan 0.000 0.447 258 K N 1.587 121.752 120.400 -0.391 0.000 2.078 258 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 258 K C 1.762 178.483 176.600 0.202 0.000 1.043 258 K CA 0.985 57.092 56.287 -0.300 0.000 0.960 258 K CB -0.310 31.995 32.500 -0.324 0.000 0.761 258 K HN 0.374 nan 8.250 nan 0.000 0.448 259 N N 0.291 119.231 118.700 0.399 0.000 2.520 259 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 259 N C 0.815 176.483 175.510 0.263 0.000 1.068 259 N CA 1.209 54.520 53.050 0.436 0.000 0.911 259 N CB -0.217 38.496 38.487 0.376 0.000 0.961 259 N HN 0.148 nan 8.380 nan 0.000 0.446 260 F N -0.812 119.262 119.950 0.208 0.000 2.724 260 F HA 0.387 4.914 4.527 -0.000 0.000 0.306 260 F C 1.650 177.492 175.800 0.070 0.000 1.100 260 F CA 0.271 58.362 58.000 0.151 0.000 1.255 260 F CB 0.460 39.426 39.000 -0.058 0.000 1.072 260 F HN 0.179 nan 8.300 nan 0.000 0.589 261 G N 2.047 110.912 108.800 0.108 0.000 2.176 261 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 261 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 261 G C 0.484 175.457 174.900 0.122 0.000 1.024 261 G CA 0.494 45.641 45.100 0.079 0.000 0.755 261 G HN 0.559 nan 8.290 nan 0.000 0.507 262 I N -3.427 117.143 120.570 0.000 0.000 3.266 262 I HA 0.448 4.618 4.170 -0.000 0.000 0.346 262 I C 1.582 177.741 176.117 0.069 0.000 1.458 262 I CA -1.267 60.077 61.300 0.073 0.000 0.997 262 I CB -0.379 37.626 38.000 0.008 0.000 1.733 262 I HN 0.001 nan 8.210 nan 0.000 0.507 263 Y N 2.591 122.945 120.300 0.091 0.000 2.062 263 Y HA -0.315 4.235 4.550 -0.000 0.000 0.276 263 Y C 2.818 178.747 175.900 0.048 0.000 1.189 263 Y CA 2.427 60.569 58.100 0.071 0.000 1.130 263 Y CB -0.606 37.906 38.460 0.086 0.000 0.959 263 Y HN 0.463 nan 8.280 nan 0.000 0.499 264 R N 0.428 121.069 120.500 0.236 0.000 2.307 264 R HA -0.032 4.308 4.340 -0.000 0.000 0.199 264 R C 1.153 177.498 176.300 0.075 0.000 1.000 264 R CA 1.071 57.247 56.100 0.127 0.000 1.023 264 R CB -0.276 30.086 30.300 0.103 0.000 0.908 264 R HN 0.288 nan 8.270 nan 0.000 0.473 265 E N 1.349 121.588 120.200 0.066 0.000 2.371 265 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 265 E C -0.205 176.384 176.600 -0.019 0.000 1.012 265 E CA 0.114 56.530 56.400 0.026 0.000 0.860 265 E CB 0.134 29.842 29.700 0.013 0.000 0.811 265 E HN 0.181 nan 8.360 nan 0.000 0.502 266 R N 0.543 121.037 120.500 -0.010 0.000 3.076 266 R HA -0.095 4.245 4.340 -0.000 0.000 0.261 266 R C -0.820 175.436 176.300 -0.074 0.000 0.930 266 R CA 0.458 56.540 56.100 -0.030 0.000 0.649 266 R CB -3.262 27.014 30.300 -0.040 0.000 1.350 266 R HN 0.001 nan 8.270 nan 0.000 0.453 267 T N -0.128 114.377 114.554 -0.081 0.000 2.809 267 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 267 T C 0.562 175.247 174.700 -0.025 0.000 0.992 267 T CA 0.078 62.108 62.100 -0.117 0.000 0.957 267 T CB 2.296 71.028 68.868 -0.228 0.000 0.942 267 T HN 0.638 nan 8.240 nan 0.000 0.439 268 G N 0.552 109.382 108.800 0.050 0.000 2.548 268 G HA2 0.661 4.621 3.960 -0.000 0.000 0.301 268 G HA3 0.661 4.621 3.960 -0.000 0.000 0.301 268 G C -1.285 173.723 174.900 0.180 0.000 1.349 268 G CA -0.310 44.852 45.100 0.103 0.000 0.792 268 G HN 1.258 nan 8.290 nan 0.000 0.481 269 C N -0.979 118.393 119.300 0.120 0.000 3.284 269 C HA 0.808 5.268 4.460 -0.000 0.000 0.338 269 C C -0.962 174.062 174.990 0.056 0.000 1.237 269 C CA -1.021 58.065 59.018 0.114 0.000 1.276 269 C CB 0.808 28.605 27.740 0.095 0.000 1.601 269 C HN 1.021 nan 8.230 nan 0.000 0.494 270 L N 2.503 123.763 121.223 0.061 0.000 2.295 270 L HA 0.695 5.035 4.340 -0.000 0.000 0.285 270 L C -1.041 175.844 176.870 0.025 0.000 1.035 270 L CA -0.750 54.117 54.840 0.045 0.000 0.806 270 L CB 1.357 43.451 42.059 0.059 0.000 1.214 270 L HN 0.819 nan 8.230 nan 0.000 0.426 271 L N 5.070 126.300 121.223 0.012 0.000 2.305 271 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 271 L C -0.046 176.829 176.870 0.008 0.000 1.013 271 L CA -0.458 54.381 54.840 -0.000 0.000 0.819 271 L CB 1.739 43.787 42.059 -0.018 0.000 1.227 271 L HN 0.666 nan 8.230 nan 0.000 0.417 272 A N 5.002 127.828 122.820 0.010 0.000 2.256 272 A HA 0.671 4.991 4.320 -0.000 0.000 0.317 272 A C -0.798 176.790 177.584 0.007 0.000 1.318 272 A CA -0.449 51.596 52.037 0.013 0.000 0.894 272 A CB 0.366 19.377 19.000 0.019 0.000 1.165 272 A HN 0.508 nan 8.150 nan 0.000 0.525 273 L N 3.009 124.235 121.223 0.005 0.000 2.257 273 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 273 L C -0.135 176.738 176.870 0.004 0.000 1.044 273 L CA 0.243 55.083 54.840 0.001 0.000 0.810 273 L CB 0.758 42.815 42.059 -0.004 0.000 1.193 273 L HN 0.756 nan 8.230 nan 0.000 0.425 274 C N 0.894 120.195 119.300 0.003 0.000 2.505 274 C HA 0.696 5.156 4.460 -0.000 0.000 0.358 274 C C 1.757 176.749 174.990 0.002 0.000 1.226 274 C CA -0.487 58.534 59.018 0.004 0.000 1.900 274 C CB 1.387 29.129 27.740 0.004 0.000 2.306 274 C HN 0.938 nan 8.230 nan 0.000 0.512 275 A N 0.286 123.107 122.820 0.003 0.000 1.969 275 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 275 A C 0.429 178.013 177.584 0.000 0.000 1.169 275 A CA 1.974 54.012 52.037 0.002 0.000 0.635 275 A CB -0.506 18.495 19.000 0.002 0.000 0.810 275 A HN 1.018 nan 8.150 nan 0.000 0.445 276 D N -4.964 115.436 120.400 0.000 0.000 2.677 276 D HA 0.581 5.221 4.640 -0.000 0.000 0.298 276 D C 0.501 176.800 176.300 -0.001 0.000 1.250 276 D CA -0.064 53.935 54.000 -0.001 0.000 0.888 276 D CB 0.745 41.544 40.800 -0.001 0.000 1.397 276 D HN 0.000 nan 8.370 nan 0.000 0.461 277 A N 0.010 122.830 122.820 -0.001 0.000 1.898 277 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 277 A C 2.157 179.741 177.584 -0.001 0.000 1.181 277 A CA 2.164 54.201 52.037 -0.001 0.000 0.620 277 A CB -1.392 17.608 19.000 -0.000 0.000 0.819 277 A HN 0.719 nan 8.150 nan 0.000 0.442 278 A N -0.738 122.081 122.820 -0.002 0.000 1.940 278 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 278 A C 2.281 179.862 177.584 -0.005 0.000 1.176 278 A CA 2.387 54.422 52.037 -0.004 0.000 0.631 278 A CB -1.230 17.767 19.000 -0.005 0.000 0.814 278 A HN 0.446 nan 8.150 nan 0.000 0.446 279 T N -0.862 113.690 114.554 -0.003 0.000 2.777 279 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 279 T C 2.072 176.771 174.700 -0.001 0.000 1.040 279 T CA 1.098 63.197 62.100 -0.003 0.000 1.141 279 T CB -0.248 68.620 68.868 -0.001 0.000 0.868 279 T HN 0.480 nan 8.240 nan 0.000 0.444 280 R N 1.179 121.679 120.500 0.001 0.000 2.091 280 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 280 R C 2.081 178.384 176.300 0.004 0.000 1.136 280 R CA 1.415 57.517 56.100 0.003 0.000 0.959 280 R CB -0.197 30.104 30.300 0.003 0.000 0.856 280 R HN 0.385 nan 8.270 nan 0.000 0.437 281 E N 0.541 120.742 120.200 0.001 0.000 2.077 281 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 281 E C 2.101 178.699 176.600 -0.004 0.000 0.989 281 E CA 0.876 57.276 56.400 -0.000 0.000 0.800 281 E CB -0.227 29.471 29.700 -0.003 0.000 0.746 281 E HN 0.223 nan 8.360 nan 0.000 0.452 282 L N 0.802 122.020 121.223 -0.008 0.000 2.056 282 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 282 L C 2.378 179.243 176.870 -0.009 0.000 1.078 282 L CA 1.700 56.530 54.840 -0.016 0.000 0.749 282 L CB -1.057 40.991 42.059 -0.018 0.000 0.901 282 L HN 0.034 nan 8.230 nan 0.000 0.433 283 A N -1.172 121.648 122.820 0.001 0.000 1.858 283 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 283 A C 2.271 179.867 177.584 0.020 0.000 1.190 283 A CA 1.760 53.804 52.037 0.011 0.000 0.617 283 A CB -0.697 18.311 19.000 0.013 0.000 0.827 283 A HN 0.416 nan 8.150 nan 0.000 0.443 284 Q N -0.062 119.749 119.800 0.018 0.000 2.077 284 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 284 Q C 1.934 177.953 176.000 0.031 0.000 0.989 284 Q CA 2.463 58.281 55.803 0.025 0.000 0.853 284 Q CB -1.069 27.681 28.738 0.021 0.000 0.907 284 Q HN 0.529 nan 8.270 nan 0.000 0.418 285 G N -0.419 108.394 108.800 0.021 0.000 2.418 285 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 285 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 285 G C 1.453 176.385 174.900 0.052 0.000 1.158 285 G CA 0.922 46.037 45.100 0.025 0.000 0.771 285 G HN 0.538 nan 8.290 nan 0.000 0.545 286 A N 0.225 123.065 122.820 0.033 0.000 2.015 286 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 286 A C 2.419 180.084 177.584 0.134 0.000 1.163 286 A CA 1.542 53.618 52.037 0.065 0.000 0.646 286 A CB -0.272 18.738 19.000 0.016 0.000 0.806 286 A HN 0.405 nan 8.150 nan 0.000 0.448 287 M N -0.745 118.905 119.600 0.084 0.000 2.098 287 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 287 M C 2.561 178.894 176.300 0.054 0.000 1.072 287 M CA 1.390 56.731 55.300 0.068 0.000 1.133 287 M CB -0.351 32.281 32.600 0.053 0.000 1.344 287 M HN 0.418 nan 8.290 nan 0.000 0.414 288 A N -0.013 122.840 122.820 0.055 0.000 1.972 288 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 288 A C 2.014 179.597 177.584 -0.001 0.000 1.169 288 A CA 1.393 53.440 52.037 0.016 0.000 0.635 288 A CB -1.034 17.979 19.000 0.021 0.000 0.810 288 A HN 0.548 nan 8.150 nan 0.000 0.446 289 F N -0.016 119.886 119.950 -0.081 0.000 2.134 289 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 289 F C 1.758 177.489 175.800 -0.114 0.000 1.097 289 F CA 1.510 59.454 58.000 -0.092 0.000 1.264 289 F CB -0.233 38.728 39.000 -0.064 0.000 1.001 289 F HN 0.158 nan 8.300 nan 0.000 0.479 290 L N 0.908 122.086 121.223 -0.075 0.000 2.017 290 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 290 L C 2.193 178.855 176.870 -0.347 0.000 1.073 290 L CA 1.603 56.329 54.840 -0.190 0.000 0.745 290 L CB -1.443 40.603 42.059 -0.021 0.000 0.894 290 L HN 0.116 nan 8.230 nan 0.000 0.432 291 N N -0.386 118.128 118.700 -0.311 0.000 2.025 291 N HA -0.232 4.508 4.740 -0.000 0.000 0.194 291 N C 2.010 177.160 175.510 -0.601 0.000 1.044 291 N CA 1.434 54.181 53.050 -0.506 0.000 0.851 291 N CB -0.291 38.050 38.487 -0.243 0.000 1.036 291 N HN 0.207 nan 8.380 nan 0.000 0.422 292 R N 0.485 120.716 120.500 -0.448 0.000 2.133 292 R HA -0.126 4.214 4.340 -0.000 0.000 0.247 292 R C 1.120 177.163 176.300 -0.427 0.000 1.151 292 R CA 1.374 57.216 56.100 -0.429 0.000 0.971 292 R CB 0.046 30.119 30.300 -0.377 0.000 0.866 292 R HN 0.290 nan 8.270 nan 0.000 0.447 293 Q N -0.968 118.517 119.800 -0.524 0.000 2.444 293 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 293 Q C 1.150 176.957 176.000 -0.322 0.000 0.948 293 Q CA 0.961 56.499 55.803 -0.441 0.000 0.946 293 Q CB 0.904 29.291 28.738 -0.585 0.000 1.027 293 Q HN 0.378 nan 8.270 nan 0.000 0.513 294 T N -0.680 113.628 114.554 -0.409 0.000 3.087 294 T HA 0.031 4.381 4.350 -0.000 0.000 0.237 294 T C 0.538 175.115 174.700 -0.206 0.000 0.990 294 T CA 0.756 62.650 62.100 -0.343 0.000 1.160 294 T CB 0.127 68.697 68.868 -0.498 0.000 0.923 294 T HN 0.416 nan 8.240 nan 0.000 0.442 295 Y N -0.676 119.587 120.300 -0.062 0.000 3.024 295 Y HA 0.667 5.217 4.550 -0.000 0.000 0.283 295 Y C 0.573 176.455 175.900 -0.031 0.000 1.040 295 Y CA -0.500 57.585 58.100 -0.025 0.000 1.283 295 Y CB -0.389 38.076 38.460 0.008 0.000 1.367 295 Y HN 0.145 nan 8.280 nan 0.000 0.589 296 S N 0.373 115.998 115.700 -0.125 0.000 4.069 296 S HA -0.278 4.192 4.470 -0.000 0.000 0.626 296 S C -0.083 174.473 174.600 -0.074 0.000 2.000 296 S CA 0.940 59.007 58.200 -0.221 0.000 4.174 296 S CB -1.647 61.468 63.200 -0.142 0.000 0.210 296 S HN 0.472 nan 8.310 nan 0.000 0.602 297 F N 4.966 125.005 119.950 0.148 0.000 2.563 297 F HA 0.377 4.903 4.527 -0.000 0.000 0.363 297 F C -1.062 174.897 175.800 0.265 0.000 1.123 297 F CA -0.583 57.529 58.000 0.187 0.000 1.307 297 F CB -0.122 38.978 39.000 0.166 0.000 1.115 297 F HN 0.319 nan 8.300 nan 0.000 0.592 298 P HA 0.164 nan 4.420 nan 0.000 0.278 298 P C -2.603 174.758 177.300 0.102 0.000 1.258 298 P CA -1.681 61.530 63.100 0.185 0.000 0.811 298 P CB 0.181 31.996 31.700 0.191 0.000 1.063 299 P HA 0.031 nan 4.420 nan 0.000 0.266 299 P C 0.326 177.632 177.300 0.009 0.000 1.215 299 P CA 0.063 63.161 63.100 -0.005 0.000 0.763 299 P CB 0.314 31.967 31.700 -0.078 0.000 0.806 300 F N 3.988 123.895 119.950 -0.071 0.000 2.187 300 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 300 F C 2.515 178.240 175.800 -0.124 0.000 1.091 300 F CA 1.331 59.269 58.000 -0.104 0.000 1.308 300 F CB -0.554 38.410 39.000 -0.060 0.000 1.030 300 F HN 0.371 nan 8.300 nan 0.000 0.487 301 H N -0.032 118.967 119.070 -0.117 0.000 2.252 301 H HA -0.163 4.392 4.556 -0.000 0.000 0.292 301 H C 2.476 177.574 175.328 -0.383 0.000 1.082 301 H CA 2.365 58.274 56.048 -0.231 0.000 1.229 301 H CB -1.012 28.712 29.762 -0.064 0.000 1.353 301 H HN 0.344 nan 8.280 nan 0.000 0.488 302 G N -0.544 108.056 108.800 -0.333 0.000 2.422 302 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 302 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 302 G C 1.896 176.440 174.900 -0.595 0.000 1.146 302 G CA 1.004 45.859 45.100 -0.408 0.000 0.769 302 G HN 0.648 nan 8.290 nan 0.000 0.547 303 A N 0.740 123.110 122.820 -0.749 0.000 1.933 303 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 303 A C 2.203 179.249 177.584 -0.897 0.000 1.175 303 A CA 2.311 53.647 52.037 -1.168 0.000 0.628 303 A CB -0.331 17.837 19.000 -1.385 0.000 0.814 303 A HN 0.350 nan 8.150 nan 0.000 0.444 304 K N 0.111 119.962 120.400 -0.914 0.000 2.217 304 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 304 K C 1.492 177.794 176.600 -0.497 0.000 1.051 304 K CA 1.019 56.862 56.287 -0.739 0.000 0.952 304 K CB -0.449 31.418 32.500 -1.055 0.000 0.736 304 K HN 0.539 nan 8.250 nan 0.000 0.453 305 I N -0.383 119.860 120.570 -0.544 0.000 2.286 305 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 305 I C 1.840 177.734 176.117 -0.372 0.000 1.104 305 I CA 0.715 61.770 61.300 -0.409 0.000 1.397 305 I CB -0.140 37.616 38.000 -0.405 0.000 1.072 305 I HN -0.081 nan 8.210 nan 0.000 0.417 306 V N 1.067 120.675 119.914 -0.510 0.000 2.261 306 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 306 V C 2.685 178.605 176.094 -0.290 0.000 1.047 306 V CA 2.328 64.241 62.300 -0.644 0.000 1.015 306 V CB -0.928 30.487 31.823 -0.679 0.000 0.642 306 V HN 0.590 nan 8.190 nan 0.000 0.446 307 S N -0.352 115.275 115.700 -0.123 0.000 2.382 307 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 307 S C 1.928 176.483 174.600 -0.076 0.000 1.027 307 S CA 2.010 60.185 58.200 -0.042 0.000 0.991 307 S CB -0.950 62.267 63.200 0.029 0.000 0.823 307 S HN 0.584 nan 8.310 nan 0.000 0.469 308 T N 2.341 116.828 114.554 -0.112 0.000 2.708 308 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 308 T C 1.933 176.601 174.700 -0.053 0.000 1.037 308 T CA 1.523 63.575 62.100 -0.080 0.000 1.146 308 T CB -0.631 68.175 68.868 -0.103 0.000 0.865 308 T HN 0.305 nan 8.240 nan 0.000 0.435 309 V N 1.247 121.119 119.914 -0.069 0.000 2.307 309 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 309 V C 2.462 178.549 176.094 -0.012 0.000 1.045 309 V CA 1.275 63.559 62.300 -0.027 0.000 1.024 309 V CB -0.644 31.162 31.823 -0.027 0.000 0.651 309 V HN 0.295 nan 8.190 nan 0.000 0.449 310 L N 0.862 122.058 121.223 -0.044 0.000 2.083 310 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 310 L C 2.678 179.551 176.870 0.006 0.000 1.083 310 L CA 2.634 57.465 54.840 -0.014 0.000 0.752 310 L CB -1.322 40.710 42.059 -0.044 0.000 0.899 310 L HN 0.661 nan 8.230 nan 0.000 0.433 311 T N -6.160 108.389 114.554 -0.008 0.000 3.067 311 T HA 0.022 4.372 4.350 -0.000 0.000 0.257 311 T C 0.863 175.569 174.700 0.009 0.000 1.105 311 T CA 0.243 62.344 62.100 0.001 0.000 1.104 311 T CB -0.413 68.452 68.868 -0.005 0.000 0.925 311 T HN 0.148 nan 8.240 nan 0.000 0.498 312 T N 3.913 118.474 114.554 0.012 0.000 2.832 312 T HA 0.343 4.693 4.350 -0.000 0.000 0.313 312 T C -1.922 172.798 174.700 0.034 0.000 1.035 312 T CA -1.247 60.865 62.100 0.019 0.000 0.950 312 T CB 1.468 70.345 68.868 0.015 0.000 0.984 312 T HN 0.010 nan 8.240 nan 0.000 0.486 313 P HA -0.215 nan 4.420 nan 0.000 0.219 313 P C 1.336 178.663 177.300 0.045 0.000 1.158 313 P CA 1.281 64.404 63.100 0.038 0.000 0.895 313 P CB 0.278 31.994 31.700 0.027 0.000 0.792 314 E N -1.275 118.948 120.200 0.038 0.000 2.058 314 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 314 E C 1.898 178.532 176.600 0.056 0.000 0.997 314 E CA 1.080 57.504 56.400 0.040 0.000 0.801 314 E CB -1.127 28.593 29.700 0.033 0.000 0.746 314 E HN 0.126 nan 8.360 nan 0.000 0.450 315 L N 0.266 121.526 121.223 0.063 0.000 2.023 315 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 315 L C 2.351 179.303 176.870 0.137 0.000 1.073 315 L CA 1.470 56.362 54.840 0.087 0.000 0.745 315 L CB -1.011 41.087 42.059 0.065 0.000 0.900 315 L HN 0.064 nan 8.230 nan 0.000 0.435 316 R N -0.277 120.303 120.500 0.133 0.000 2.113 316 R HA -0.256 4.083 4.340 -0.000 0.000 0.244 316 R C 2.147 178.574 176.300 0.212 0.000 1.142 316 R CA 1.885 58.111 56.100 0.210 0.000 0.953 316 R CB -0.223 30.166 30.300 0.149 0.000 0.860 316 R HN 0.362 nan 8.270 nan 0.000 0.438 317 A N 0.627 123.516 122.820 0.114 0.000 1.865 317 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 317 A C 1.870 179.481 177.584 0.045 0.000 1.191 317 A CA 2.031 54.104 52.037 0.060 0.000 0.623 317 A CB -0.837 18.185 19.000 0.036 0.000 0.826 317 A HN 0.546 nan 8.150 nan 0.000 0.444 318 D N -1.909 118.534 120.400 0.071 0.000 2.144 318 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 318 D C 1.598 177.936 176.300 0.064 0.000 0.984 318 D CA 1.546 55.579 54.000 0.055 0.000 0.834 318 D CB -0.258 40.584 40.800 0.071 0.000 0.955 318 D HN 0.634 nan 8.370 nan 0.000 0.465 319 W N 0.777 122.034 121.300 -0.072 0.000 2.354 319 W HA -0.130 4.530 4.660 -0.000 0.000 0.315 319 W C 2.160 178.571 176.519 -0.181 0.000 1.206 319 W CA 1.510 58.775 57.345 -0.133 0.000 1.290 319 W CB -0.577 28.790 29.460 -0.156 0.000 1.152 319 W HN -0.069 nan 8.180 nan 0.000 0.489 320 M N 0.658 120.012 119.600 -0.408 0.000 2.149 320 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 320 M C 2.285 178.303 176.300 -0.470 0.000 1.064 320 M CA 2.124 57.025 55.300 -0.665 0.000 1.102 320 M CB -0.936 31.476 32.600 -0.313 0.000 1.369 320 M HN 0.205 nan 8.290 nan 0.000 0.408 321 A N -0.106 122.551 122.820 -0.271 0.000 1.902 321 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 321 A C 1.985 179.430 177.584 -0.233 0.000 1.181 321 A CA 1.985 53.902 52.037 -0.201 0.000 0.623 321 A CB -0.678 18.256 19.000 -0.110 0.000 0.818 321 A HN 0.567 nan 8.150 nan 0.000 0.443 322 E N -0.404 119.644 120.200 -0.253 0.000 2.072 322 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 322 E C 1.974 178.355 176.600 -0.365 0.000 0.982 322 E CA 0.663 56.922 56.400 -0.235 0.000 0.803 322 E CB -0.184 29.428 29.700 -0.146 0.000 0.755 322 E HN 0.560 nan 8.360 nan 0.000 0.453 323 L N 1.001 121.877 121.223 -0.578 0.000 2.042 323 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 323 L C 2.510 179.043 176.870 -0.561 0.000 1.076 323 L CA 1.273 55.688 54.840 -0.710 0.000 0.749 323 L CB -0.228 41.212 42.059 -1.032 0.000 0.893 323 L HN 0.238 nan 8.230 nan 0.000 0.432 324 E N -0.120 119.809 120.200 -0.452 0.000 2.077 324 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 324 E C 2.130 178.585 176.600 -0.242 0.000 0.989 324 E CA 1.340 57.550 56.400 -0.317 0.000 0.800 324 E CB -0.138 29.411 29.700 -0.251 0.000 0.746 324 E HN 0.529 nan 8.360 nan 0.000 0.452 325 A N 0.629 123.317 122.820 -0.220 0.000 1.902 325 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 325 A C 2.617 180.111 177.584 -0.150 0.000 1.181 325 A CA 1.622 53.569 52.037 -0.149 0.000 0.623 325 A CB -0.718 18.211 19.000 -0.118 0.000 0.818 325 A HN 0.152 nan 8.150 nan 0.000 0.443 326 V N 0.012 119.783 119.914 -0.239 0.000 2.287 326 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 326 V C 2.660 178.632 176.094 -0.204 0.000 1.053 326 V CA 2.365 64.499 62.300 -0.277 0.000 1.027 326 V CB -0.816 30.663 31.823 -0.574 0.000 0.646 326 V HN 0.632 nan 8.190 nan 0.000 0.447 327 R N -0.074 120.261 120.500 -0.275 0.000 2.083 327 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 327 R C 2.544 178.794 176.300 -0.083 0.000 1.137 327 R CA 2.009 58.002 56.100 -0.177 0.000 0.951 327 R CB -0.330 29.835 30.300 -0.225 0.000 0.851 327 R HN 0.531 nan 8.270 nan 0.000 0.434 328 S N -0.445 115.200 115.700 -0.093 0.000 2.356 328 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 328 S C 1.876 176.462 174.600 -0.023 0.000 1.032 328 S CA 1.218 59.385 58.200 -0.054 0.000 1.005 328 S CB -0.465 62.698 63.200 -0.062 0.000 0.867 328 S HN 0.662 nan 8.310 nan 0.000 0.449 329 G N 1.726 110.516 108.800 -0.016 0.000 2.446 329 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 329 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 329 G C 1.404 176.329 174.900 0.043 0.000 1.168 329 G CA 0.997 46.110 45.100 0.021 0.000 0.771 329 G HN 0.397 nan 8.290 nan 0.000 0.551 330 M N -0.205 119.433 119.600 0.064 0.000 2.108 330 M HA 0.037 4.517 4.480 -0.000 0.000 0.261 330 M C 2.587 178.915 176.300 0.047 0.000 1.066 330 M CA 1.040 56.388 55.300 0.079 0.000 1.107 330 M CB -0.432 32.236 32.600 0.114 0.000 1.356 330 M HN 0.205 nan 8.290 nan 0.000 0.406 331 L N 0.107 121.349 121.223 0.032 0.000 2.083 331 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 331 L C 2.624 179.503 176.870 0.015 0.000 1.083 331 L CA 1.516 56.371 54.840 0.025 0.000 0.752 331 L CB -0.212 41.855 42.059 0.014 0.000 0.899 331 L HN 0.254 nan 8.230 nan 0.000 0.433 332 R N -0.887 119.619 120.500 0.010 0.000 2.081 332 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 332 R C 2.099 178.401 176.300 0.003 0.000 1.131 332 R CA 1.032 57.133 56.100 0.003 0.000 0.960 332 R CB -0.414 29.886 30.300 0.001 0.000 0.856 332 R HN 0.235 nan 8.270 nan 0.000 0.436 333 L N 1.116 122.345 121.223 0.010 0.000 2.042 333 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 333 L C 2.331 179.200 176.870 -0.002 0.000 1.076 333 L CA 1.723 56.566 54.840 0.005 0.000 0.749 333 L CB -0.969 41.099 42.059 0.014 0.000 0.893 333 L HN 0.200 nan 8.230 nan 0.000 0.432 334 R N -0.223 120.282 120.500 0.008 0.000 2.070 334 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 334 R C 2.118 178.406 176.300 -0.019 0.000 1.137 334 R CA 1.524 57.626 56.100 0.003 0.000 0.945 334 R CB -0.262 30.055 30.300 0.029 0.000 0.845 334 R HN 0.480 nan 8.270 nan 0.000 0.430 335 E N 0.489 120.682 120.200 -0.012 0.000 2.118 335 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 335 E C 2.185 178.768 176.600 -0.029 0.000 0.992 335 E CA 1.128 57.516 56.400 -0.020 0.000 0.804 335 E CB -0.023 29.670 29.700 -0.012 0.000 0.741 335 E HN 0.401 nan 8.360 nan 0.000 0.458 336 Q N 0.217 120.002 119.800 -0.026 0.000 2.050 336 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 336 Q C 2.354 178.326 176.000 -0.046 0.000 0.980 336 Q CA 0.921 56.706 55.803 -0.031 0.000 0.840 336 Q CB -0.128 28.595 28.738 -0.024 0.000 0.898 336 Q HN 0.187 nan 8.270 nan 0.000 0.424 337 L N 0.749 121.940 121.223 -0.053 0.000 2.012 337 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 337 L C 2.169 178.977 176.870 -0.104 0.000 1.073 337 L CA 2.256 57.048 54.840 -0.080 0.000 0.748 337 L CB -0.983 41.029 42.059 -0.078 0.000 0.891 337 L HN 0.136 nan 8.230 nan 0.000 0.431 338 A N -0.544 122.218 122.820 -0.097 0.000 1.883 338 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 338 A C 2.355 179.897 177.584 -0.070 0.000 1.186 338 A CA 1.807 53.783 52.037 -0.102 0.000 0.624 338 A CB -1.649 17.294 19.000 -0.095 0.000 0.822 338 A HN 0.554 nan 8.150 nan 0.000 0.444 339 G N -0.532 108.235 108.800 -0.055 0.000 2.421 339 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 339 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 339 G C 1.455 176.328 174.900 -0.046 0.000 1.171 339 G CA 1.369 46.444 45.100 -0.041 0.000 0.775 339 G HN 0.606 nan 8.290 nan 0.000 0.543 340 E N 0.355 120.519 120.200 -0.059 0.000 2.085 340 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 340 E C 2.451 179.000 176.600 -0.085 0.000 0.994 340 E CA 0.814 57.174 56.400 -0.067 0.000 0.801 340 E CB -0.448 29.206 29.700 -0.076 0.000 0.743 340 E HN 0.430 nan 8.360 nan 0.000 0.453 341 L N -0.035 121.118 121.223 -0.116 0.000 2.201 341 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 341 L C 2.795 179.644 176.870 -0.035 0.000 1.105 341 L CA 1.118 55.870 54.840 -0.148 0.000 0.775 341 L CB -0.287 41.617 42.059 -0.258 0.000 0.913 341 L HN 0.142 nan 8.230 nan 0.000 0.440 342 R N -0.009 120.483 120.500 -0.013 0.000 2.073 342 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 342 R C 1.760 178.064 176.300 0.007 0.000 1.120 342 R CA 1.506 57.615 56.100 0.016 0.000 0.967 342 R CB -0.002 30.299 30.300 0.003 0.000 0.862 342 R HN 0.299 nan 8.270 nan 0.000 0.436 343 D N 0.474 120.867 120.400 -0.012 0.000 2.144 343 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 343 D C 1.804 178.098 176.300 -0.010 0.000 0.978 343 D CA 0.803 54.797 54.000 -0.011 0.000 0.833 343 D CB 0.036 40.825 40.800 -0.018 0.000 0.961 343 D HN 0.201 nan 8.370 nan 0.000 0.470 344 L N 0.686 121.896 121.223 -0.022 0.000 2.179 344 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 344 L C 2.211 179.082 176.870 0.002 0.000 1.096 344 L CA 1.139 55.964 54.840 -0.024 0.000 0.779 344 L CB -0.739 41.282 42.059 -0.063 0.000 0.922 344 L HN 0.093 nan 8.230 nan 0.000 0.443 345 S N -1.661 114.058 115.700 0.030 0.000 2.497 345 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 345 S C 1.505 176.140 174.600 0.058 0.000 1.023 345 S CA 0.482 58.727 58.200 0.075 0.000 0.913 345 S CB 0.617 63.926 63.200 0.181 0.000 0.800 345 S HN 0.424 nan 8.310 nan 0.000 0.505 346 G N 1.285 110.109 108.800 0.040 0.000 2.176 346 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 346 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 346 G C 0.085 175.001 174.900 0.027 0.000 1.024 346 G CA 0.432 45.548 45.100 0.027 0.000 0.755 346 G HN 1.646 nan 8.290 nan 0.000 0.507 347 S N -1.874 113.849 115.700 0.039 0.000 2.643 347 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 347 S C -0.495 174.123 174.600 0.029 0.000 1.166 347 S CA 0.072 58.287 58.200 0.025 0.000 0.815 347 S CB 1.559 64.769 63.200 0.016 0.000 1.139 347 S HN 0.568 nan 8.310 nan 0.000 0.472 348 D N -0.863 119.539 120.400 0.003 0.000 2.615 348 D HA 0.228 4.868 4.640 -0.000 0.000 0.236 348 D C 1.044 177.322 176.300 -0.037 0.000 1.233 348 D CA -0.604 53.393 54.000 -0.005 0.000 0.829 348 D CB 0.090 40.883 40.800 -0.011 0.000 1.024 348 D HN 0.470 nan 8.370 nan 0.000 0.490 349 R N -0.073 120.380 120.500 -0.077 0.000 2.096 349 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 349 R C 0.244 176.335 176.300 -0.349 0.000 1.127 349 R CA 0.998 56.952 56.100 -0.244 0.000 0.968 349 R CB -0.086 29.971 30.300 -0.405 0.000 0.861 349 R HN 0.219 nan 8.270 nan 0.000 0.440 350 F N -0.792 119.103 119.950 -0.093 0.000 2.639 350 F HA 0.292 4.819 4.527 -0.000 0.000 0.300 350 F C 1.808 177.225 175.800 -0.637 0.000 1.109 350 F CA 0.048 57.780 58.000 -0.446 0.000 1.335 350 F CB 0.513 39.296 39.000 -0.363 0.000 1.014 350 F HN 0.077 nan 8.300 nan 0.000 0.537 351 G N 0.770 109.454 108.800 -0.193 0.000 2.470 351 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 351 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 351 G C 1.610 176.397 174.900 -0.188 0.000 1.121 351 G CA 0.936 45.947 45.100 -0.148 0.000 0.766 351 G HN 0.500 nan 8.290 nan 0.000 0.553 352 F N 1.084 120.985 119.950 -0.081 0.000 2.192 352 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 352 F C 2.173 177.803 175.800 -0.283 0.000 1.079 352 F CA 0.745 58.631 58.000 -0.189 0.000 1.303 352 F CB -1.028 37.815 39.000 -0.261 0.000 1.024 352 F HN -0.006 nan 8.300 nan 0.000 0.494 353 V N 0.985 120.530 119.914 -0.615 0.000 2.568 353 V HA -0.267 3.852 4.120 -0.000 0.000 0.253 353 V C 2.724 178.770 176.094 -0.080 0.000 1.072 353 V CA 1.691 63.815 62.300 -0.294 0.000 1.084 353 V CB -1.470 30.157 31.823 -0.327 0.000 0.676 353 V HN 0.613 nan 8.190 nan 0.000 0.469 354 A N -0.440 122.330 122.820 -0.083 0.000 2.095 354 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 354 A C 2.068 179.681 177.584 0.048 0.000 1.162 354 A CA 0.785 52.816 52.037 -0.010 0.000 0.753 354 A CB -0.128 18.855 19.000 -0.028 0.000 0.840 354 A HN 0.545 nan 8.150 nan 0.000 0.468 355 E N -0.494 119.748 120.200 0.070 0.000 2.250 355 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 355 E C 0.177 176.921 176.600 0.241 0.000 0.986 355 E CA -0.009 56.468 56.400 0.129 0.000 0.849 355 E CB -0.116 29.659 29.700 0.126 0.000 0.797 355 E HN 0.739 nan 8.360 nan 0.000 0.482 356 H N 0.731 119.891 119.070 0.151 0.000 2.852 356 H HA 0.151 4.707 4.556 -0.000 0.000 0.362 356 H C 0.069 175.468 175.328 0.120 0.000 1.122 356 H CA -0.252 55.895 56.048 0.164 0.000 1.419 356 H CB 0.584 30.477 29.762 0.218 0.000 1.401 356 H HN -0.172 nan 8.280 nan 0.000 0.609 357 R N 1.089 121.703 120.500 0.191 0.000 2.628 357 R HA 0.466 4.806 4.340 -0.000 0.000 0.288 357 R C -0.104 176.237 176.300 0.069 0.000 0.980 357 R CA -0.262 55.913 56.100 0.126 0.000 0.891 357 R CB 1.882 32.257 30.300 0.125 0.000 1.188 357 R HN 1.056 nan 8.270 nan 0.000 0.450 358 G N 1.134 109.957 108.800 0.038 0.000 2.384 358 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.668 358 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.668 358 G C 0.244 175.056 174.900 -0.147 0.000 1.280 358 G CA -0.167 44.875 45.100 -0.096 0.000 0.992 358 G HN 0.563 nan 8.290 nan 0.000 0.512 359 M N -1.290 118.058 119.600 -0.421 0.000 2.495 359 M HA 0.625 5.105 4.480 -0.000 0.000 0.237 359 M C -0.278 175.685 176.300 -0.561 0.000 1.131 359 M CA 0.437 55.462 55.300 -0.458 0.000 1.032 359 M CB 0.078 32.351 32.600 -0.544 0.000 1.513 359 M HN 0.204 nan 8.290 nan 0.000 0.488 360 F N 0.111 120.005 119.950 -0.095 0.000 2.579 360 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 360 F C -0.088 175.729 175.800 0.028 0.000 1.058 360 F CA -1.164 56.812 58.000 -0.040 0.000 0.944 360 F CB 2.099 41.046 39.000 -0.087 0.000 1.245 360 F HN -0.118 nan 8.300 nan 0.000 0.477 361 S N 0.798 116.685 115.700 0.312 0.000 2.543 361 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 361 S C -1.213 173.542 174.600 0.258 0.000 1.152 361 S CA -0.829 57.578 58.200 0.346 0.000 0.910 361 S CB 2.036 65.523 63.200 0.478 0.000 1.105 361 S HN 0.629 nan 8.310 nan 0.000 0.465 362 R N 3.480 124.097 120.500 0.196 0.000 2.207 362 R HA 0.417 4.757 4.340 -0.000 0.000 0.334 362 R C 0.534 176.992 176.300 0.265 0.000 1.013 362 R CA -0.463 55.670 56.100 0.056 0.000 0.858 362 R CB 0.184 30.270 30.300 -0.357 0.000 1.094 362 R HN 0.709 nan 8.270 nan 0.000 0.457 363 L N 3.469 124.854 121.223 0.270 0.000 2.275 363 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 363 L C 1.259 178.319 176.870 0.316 0.000 1.119 363 L CA 1.085 56.155 54.840 0.383 0.000 0.790 363 L CB -0.150 42.083 42.059 0.290 0.000 0.919 363 L HN 1.095 nan 8.230 nan 0.000 0.443 364 G N 0.143 109.080 108.800 0.227 0.000 2.171 364 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.238 364 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.238 364 G C 0.122 175.118 174.900 0.159 0.000 1.039 364 G CA -0.038 45.188 45.100 0.209 0.000 0.759 364 G HN 0.524 nan 8.290 nan 0.000 0.501 365 A N 0.146 123.050 122.820 0.140 0.000 2.303 365 A HA 0.916 5.236 4.320 -0.000 0.000 0.317 365 A C 0.864 178.497 177.584 0.081 0.000 1.149 365 A CA 0.632 52.737 52.037 0.113 0.000 0.822 365 A CB 0.671 19.734 19.000 0.104 0.000 1.131 365 A HN 1.740 nan 8.150 nan 0.000 0.493 366 T N 0.057 114.653 114.554 0.069 0.000 2.882 366 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 366 T C -1.966 172.760 174.700 0.043 0.000 1.014 366 T CA -1.277 60.854 62.100 0.052 0.000 1.049 366 T CB 0.679 69.575 68.868 0.047 0.000 1.001 366 T HN 0.297 nan 8.240 nan 0.000 0.525 367 P HA -0.121 nan 4.420 nan 0.000 0.216 367 P C 1.504 178.820 177.300 0.026 0.000 1.150 367 P CA 1.205 64.321 63.100 0.027 0.000 0.843 367 P CB 0.079 31.792 31.700 0.021 0.000 0.787 368 E N -0.450 119.767 120.200 0.028 0.000 2.038 368 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 368 E C 2.162 178.782 176.600 0.033 0.000 1.000 368 E CA 1.221 57.638 56.400 0.028 0.000 0.803 368 E CB -0.418 29.299 29.700 0.029 0.000 0.750 368 E HN 0.427 nan 8.360 nan 0.000 0.448 369 Q N 0.231 120.057 119.800 0.042 0.000 2.124 369 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 369 Q C 2.348 178.375 176.000 0.046 0.000 0.977 369 Q CA 1.154 56.988 55.803 0.051 0.000 0.850 369 Q CB 0.012 28.787 28.738 0.061 0.000 0.901 369 Q HN 0.136 nan 8.270 nan 0.000 0.429 370 V N 1.205 121.141 119.914 0.037 0.000 2.407 370 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 370 V C 2.211 178.309 176.094 0.006 0.000 1.055 370 V CA 1.854 64.170 62.300 0.026 0.000 1.049 370 V CB -0.409 31.429 31.823 0.026 0.000 0.662 370 V HN 0.302 nan 8.190 nan 0.000 0.455 371 K N -0.363 120.041 120.400 0.007 0.000 2.103 371 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 371 K C 2.431 179.029 176.600 -0.004 0.000 1.052 371 K CA 0.812 57.093 56.287 -0.011 0.000 0.945 371 K CB -0.034 32.465 32.500 -0.001 0.000 0.722 371 K HN 0.216 nan 8.250 nan 0.000 0.443 372 R N 0.713 121.230 120.500 0.029 0.000 2.081 372 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 372 R C 2.269 178.635 176.300 0.109 0.000 1.131 372 R CA 1.352 57.487 56.100 0.058 0.000 0.960 372 R CB -0.507 29.843 30.300 0.082 0.000 0.856 372 R HN 0.329 nan 8.270 nan 0.000 0.436 373 I N 0.786 121.429 120.570 0.122 0.000 2.163 373 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 373 I C 2.698 178.893 176.117 0.129 0.000 1.085 373 I CA 1.383 62.800 61.300 0.195 0.000 1.347 373 I CB -0.338 37.706 38.000 0.075 0.000 1.044 373 I HN 0.177 nan 8.210 nan 0.000 0.408 374 K N 1.328 121.708 120.400 -0.032 0.000 1.985 374 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 374 K C 2.030 178.554 176.600 -0.126 0.000 1.047 374 K CA 1.811 57.978 56.287 -0.199 0.000 0.932 374 K CB -0.070 32.199 32.500 -0.386 0.000 0.716 374 K HN 0.251 nan 8.250 nan 0.000 0.439 375 E N 0.132 120.280 120.200 -0.087 0.000 2.085 375 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 375 E C 1.914 178.455 176.600 -0.098 0.000 0.994 375 E CA 1.716 58.072 56.400 -0.072 0.000 0.801 375 E CB 0.102 29.772 29.700 -0.050 0.000 0.743 375 E HN 0.425 nan 8.360 nan 0.000 0.453 376 E N -0.985 119.144 120.200 -0.119 0.000 2.216 376 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 376 E C 1.095 177.333 176.600 -0.603 0.000 0.973 376 E CA 0.458 56.647 56.400 -0.351 0.000 0.851 376 E CB 0.254 29.709 29.700 -0.409 0.000 0.804 376 E HN 0.208 nan 8.360 nan 0.000 0.477 377 F N -0.714 119.222 119.950 -0.022 0.000 2.706 377 F HA 0.317 4.844 4.527 -0.000 0.000 0.308 377 F C 1.390 177.196 175.800 0.010 0.000 1.095 377 F CA 0.278 58.274 58.000 -0.007 0.000 1.244 377 F CB 1.271 40.266 39.000 -0.008 0.000 1.063 377 F HN 0.028 nan 8.300 nan 0.000 0.582 378 G N 1.738 110.598 108.800 0.100 0.000 2.168 378 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 378 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 378 G C 0.145 175.173 174.900 0.212 0.000 0.997 378 G CA 0.079 45.251 45.100 0.120 0.000 0.708 378 G HN 0.338 nan 8.290 nan 0.000 0.520 379 I N 0.115 120.773 120.570 0.146 0.000 2.336 379 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 379 I C 0.039 176.209 176.117 0.088 0.000 0.991 379 I CA -1.076 60.333 61.300 0.182 0.000 1.227 379 I CB 0.910 38.986 38.000 0.125 0.000 1.366 379 I HN -0.001 nan 8.210 nan 0.000 0.466 380 Y N 6.858 127.231 120.300 0.122 0.000 2.387 380 Y HA 0.696 5.246 4.550 -0.000 0.000 0.336 380 Y C 0.342 176.255 175.900 0.022 0.000 1.067 380 Y CA -0.662 57.488 58.100 0.084 0.000 1.114 380 Y CB 1.761 40.283 38.460 0.103 0.000 1.208 380 Y HN 0.483 nan 8.280 nan 0.000 0.458 381 M N -0.435 119.263 119.600 0.164 0.000 2.833 381 M HA 0.645 5.125 4.480 -0.000 0.000 0.270 381 M C -1.886 174.460 176.300 0.077 0.000 1.209 381 M CA -1.166 54.192 55.300 0.096 0.000 0.826 381 M CB 1.173 33.818 32.600 0.074 0.000 1.657 381 M HN 0.167 nan 8.290 nan 0.000 0.492 382 V N 1.689 121.630 119.914 0.046 0.000 2.963 382 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 382 V C 1.614 177.720 176.094 0.020 0.000 1.077 382 V CA 0.964 63.276 62.300 0.021 0.000 1.124 382 V CB 0.918 32.729 31.823 -0.020 0.000 0.987 382 V HN 1.097 nan 8.190 nan 0.000 0.487 383 G N 1.916 110.724 108.800 0.014 0.000 2.479 383 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 383 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 383 G C 0.893 175.797 174.900 0.006 0.000 1.115 383 G CA 0.855 45.963 45.100 0.013 0.000 0.757 383 G HN 0.952 nan 8.290 nan 0.000 0.560 384 D N 0.052 120.446 120.400 -0.010 0.000 2.319 384 D HA -0.015 4.625 4.640 -0.000 0.000 0.230 384 D C 1.297 177.588 176.300 -0.014 0.000 1.094 384 D CA 0.869 54.855 54.000 -0.022 0.000 0.856 384 D CB -0.653 40.114 40.800 -0.055 0.000 0.915 384 D HN 0.505 nan 8.370 nan 0.000 0.517 385 S N -1.087 114.621 115.700 0.013 0.000 3.635 385 S HA -0.310 4.160 4.470 -0.000 0.000 0.328 385 S C 0.233 174.861 174.600 0.047 0.000 1.135 385 S CA 0.355 58.580 58.200 0.042 0.000 0.942 385 S CB -2.596 60.645 63.200 0.068 0.000 0.930 385 S HN 0.675 nan 8.310 nan 0.000 0.512 386 R N 1.391 121.902 120.500 0.018 0.000 2.234 386 R HA 0.648 4.988 4.340 -0.000 0.000 0.324 386 R C 0.632 176.988 176.300 0.093 0.000 1.054 386 R CA -0.347 55.770 56.100 0.028 0.000 0.912 386 R CB 0.238 30.496 30.300 -0.070 0.000 1.030 386 R HN 0.711 nan 8.270 nan 0.000 0.455 387 I N 0.769 121.434 120.570 0.159 0.000 2.822 387 I HA 0.458 4.628 4.170 -0.000 0.000 0.312 387 I C -0.572 175.699 176.117 0.257 0.000 1.011 387 I CA -1.110 60.290 61.300 0.167 0.000 1.105 387 I CB 1.849 39.923 38.000 0.124 0.000 1.291 387 I HN 0.408 nan 8.210 nan 0.000 0.474 388 N N 3.909 122.721 118.700 0.186 0.000 2.446 388 N HA 0.287 5.027 4.740 -0.000 0.000 0.265 388 N C 0.619 176.141 175.510 0.019 0.000 0.975 388 N CA -0.532 52.585 53.050 0.111 0.000 0.928 388 N CB 1.465 40.009 38.487 0.096 0.000 1.160 388 N HN 0.684 nan 8.380 nan 0.000 0.495 389 I N 2.698 123.260 120.570 -0.013 0.000 2.208 389 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 389 I C 2.191 178.302 176.117 -0.010 0.000 1.097 389 I CA 0.997 62.299 61.300 0.003 0.000 1.363 389 I CB -1.607 36.403 38.000 0.015 0.000 1.051 389 I HN 0.610 nan 8.210 nan 0.000 0.413 390 A N 0.798 123.600 122.820 -0.031 0.000 2.131 390 A HA -0.081 4.238 4.320 -0.000 0.000 0.220 390 A C 2.380 179.895 177.584 -0.115 0.000 1.158 390 A CA 1.616 53.612 52.037 -0.068 0.000 0.665 390 A CB -1.181 17.728 19.000 -0.151 0.000 0.795 390 A HN 0.470 nan 8.150 nan 0.000 0.460 391 G N -1.334 107.419 108.800 -0.078 0.000 2.650 391 G HA2 0.276 4.236 3.960 -0.000 0.000 0.214 391 G HA3 0.276 4.236 3.960 -0.000 0.000 0.214 391 G C 0.560 175.434 174.900 -0.044 0.000 1.136 391 G CA -0.003 45.055 45.100 -0.070 0.000 0.789 391 G HN 0.293 nan 8.290 nan 0.000 0.536 392 L N 0.787 121.992 121.223 -0.030 0.000 2.439 392 L HA 0.478 4.818 4.340 -0.000 0.000 0.259 392 L C 0.120 176.977 176.870 -0.022 0.000 1.129 392 L CA -0.224 54.604 54.840 -0.019 0.000 0.803 392 L CB 0.947 42.998 42.059 -0.013 0.000 1.161 392 L HN 0.537 nan 8.230 nan 0.000 0.462 393 N N -2.248 116.442 118.700 -0.018 0.000 3.355 393 N HA 0.100 4.840 4.740 -0.000 0.000 0.238 393 N C -0.160 175.342 175.510 -0.014 0.000 1.466 393 N CA -0.590 52.450 53.050 -0.016 0.000 0.882 393 N CB 0.238 38.713 38.487 -0.020 0.000 1.406 393 N HN 0.231 nan 8.380 nan 0.000 0.500 394 D N -0.590 119.803 120.400 -0.012 0.000 2.203 394 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 394 D C 0.643 176.937 176.300 -0.009 0.000 0.997 394 D CA 1.738 55.732 54.000 -0.011 0.000 0.863 394 D CB -0.269 40.526 40.800 -0.009 0.000 0.928 394 D HN 0.597 nan 8.370 nan 0.000 0.458 395 N N -1.452 117.244 118.700 -0.006 0.000 2.336 395 N HA -0.043 4.697 4.740 -0.000 0.000 0.177 395 N C 1.662 177.174 175.510 0.003 0.000 1.018 395 N CA 1.257 54.306 53.050 -0.001 0.000 0.878 395 N CB 0.204 38.692 38.487 0.002 0.000 0.997 395 N HN 0.188 nan 8.380 nan 0.000 0.433 396 T N -0.767 113.787 114.554 0.001 0.000 2.978 396 T HA 0.130 4.479 4.350 -0.000 0.000 0.262 396 T C 1.885 176.579 174.700 -0.010 0.000 1.063 396 T CA 0.289 62.392 62.100 0.006 0.000 1.140 396 T CB -0.378 68.496 68.868 0.009 0.000 0.886 396 T HN 0.058 nan 8.240 nan 0.000 0.470 397 I N 2.343 122.900 120.570 -0.022 0.000 2.151 397 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 397 I C -0.537 175.547 176.117 -0.056 0.000 1.080 397 I CA 1.535 62.811 61.300 -0.040 0.000 1.339 397 I CB -1.258 36.719 38.000 -0.039 0.000 1.039 397 I HN 0.226 nan 8.210 nan 0.000 0.409 398 P HA -0.175 nan 4.420 nan 0.000 0.215 398 P C 1.816 179.081 177.300 -0.058 0.000 1.157 398 P CA 1.650 64.722 63.100 -0.047 0.000 0.868 398 P CB -0.044 31.642 31.700 -0.023 0.000 0.788 399 I N -1.254 119.297 120.570 -0.033 0.000 2.127 399 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 399 I C 2.508 178.559 176.117 -0.110 0.000 1.075 399 I CA 1.346 62.633 61.300 -0.023 0.000 1.334 399 I CB -0.940 37.081 38.000 0.036 0.000 1.040 399 I HN -0.062 nan 8.210 nan 0.000 0.405 400 L N 0.979 122.144 121.223 -0.095 0.000 2.042 400 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 400 L C 2.797 179.537 176.870 -0.217 0.000 1.076 400 L CA 2.138 56.897 54.840 -0.136 0.000 0.749 400 L CB -0.557 41.453 42.059 -0.081 0.000 0.893 400 L HN 0.307 nan 8.230 nan 0.000 0.432 401 A N 0.015 122.715 122.820 -0.200 0.000 1.877 401 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 401 A C 2.409 179.826 177.584 -0.279 0.000 1.186 401 A CA 1.766 53.654 52.037 -0.249 0.000 0.620 401 A CB -0.676 18.209 19.000 -0.192 0.000 0.822 401 A HN 0.494 nan 8.150 nan 0.000 0.443 402 R N -0.277 120.075 120.500 -0.247 0.000 2.091 402 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 402 R C 2.244 178.247 176.300 -0.494 0.000 1.136 402 R CA 1.578 57.520 56.100 -0.262 0.000 0.959 402 R CB -0.433 29.774 30.300 -0.156 0.000 0.856 402 R HN 0.428 nan 8.270 nan 0.000 0.437 403 A N 1.272 123.630 122.820 -0.770 0.000 1.873 403 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 403 A C 2.196 179.445 177.584 -0.557 0.000 1.186 403 A CA 1.397 52.702 52.037 -1.221 0.000 0.616 403 A CB -0.504 17.841 19.000 -1.091 0.000 0.823 403 A HN 0.361 nan 8.150 nan 0.000 0.442 404 I N -0.336 120.010 120.570 -0.374 0.000 2.118 404 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 404 I C 2.404 178.409 176.117 -0.186 0.000 1.070 404 I CA 1.613 62.764 61.300 -0.248 0.000 1.327 404 I CB -0.339 37.450 38.000 -0.351 0.000 1.034 404 I HN 0.323 nan 8.210 nan 0.000 0.405 405 I N 0.266 120.697 120.570 -0.231 0.000 2.179 405 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 405 I C 2.594 178.682 176.117 -0.049 0.000 1.088 405 I CA 1.304 62.538 61.300 -0.110 0.000 1.357 405 I CB -0.238 37.691 38.000 -0.119 0.000 1.051 405 I HN 0.224 nan 8.210 nan 0.000 0.409 406 E N 0.656 120.800 120.200 -0.095 0.000 2.153 406 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 406 E C 1.837 178.479 176.600 0.070 0.000 0.988 406 E CA 1.042 57.452 56.400 0.016 0.000 0.811 406 E CB -0.062 29.701 29.700 0.105 0.000 0.746 406 E HN 0.267 nan 8.360 nan 0.000 0.466 407 V N -0.452 119.482 119.914 0.034 0.000 3.573 407 V HA 0.131 4.250 4.120 -0.000 0.000 0.270 407 V C 1.255 177.389 176.094 0.068 0.000 1.221 407 V CA 0.711 63.056 62.300 0.076 0.000 1.163 407 V CB -0.627 31.237 31.823 0.069 0.000 0.847 407 V HN 0.466 nan 8.190 nan 0.000 0.468 408 G N 0.691 109.530 108.800 0.065 0.000 2.256 408 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.272 408 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.272 408 G C -0.037 174.928 174.900 0.108 0.000 1.076 408 G CA 0.251 45.400 45.100 0.082 0.000 0.882 408 G HN 0.375 nan 8.290 nan 0.000 0.497 409 V N 0.000 120.004 119.914 0.150 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.428 62.300 0.213 0.000 1.235 409 V CB 0.000 31.956 31.823 0.222 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556