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 1nlz_1_B DATA FIRST_RESID 22 DATA SEQUENCE EAALNPLRHA TEELFGDFLK XENITEICYN GNKVVWVLKN NGEWQPFDVR DATA SEQUENCE DRKAFSLSRL XHFARCCASF KKKTIDNYEN PILSSNLANG ERVQIVLSPV DATA SEQUENCE TVNDETISIS IRIPSKTTYP HSFFEEQGFY NLLDNKEQAI SAIKDGIAIG DATA SEQUENCE KNVIVCGGTG SGKTTYIKSI XEFIPKEERI ISIEDTEEIV FKHHKNYTQL DATA SEQUENCE FFGGNITSAD CLKSCLRXRP DRIILGELRS SEAYDFYNVL CSGHKGTLTT DATA SEQUENCE LHAGSSEEAF IRLANXSSSN SAARNIKFES LIEGFKDLID XIVHINHHKQ DATA SEQUENCE CDEFYIK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.621 176.600 0.034 0.000 1.382 22 E CA 0.000 56.422 56.400 0.036 0.000 0.976 22 E CB 0.000 29.715 29.700 0.025 0.000 0.812 23 A N 2.024 124.870 122.820 0.043 0.000 1.902 23 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 23 A C 2.442 180.055 177.584 0.050 0.000 1.181 23 A CA 2.365 54.428 52.037 0.043 0.000 0.623 23 A CB -0.702 18.322 19.000 0.041 0.000 0.818 23 A HN 0.521 nan 8.150 nan 0.000 0.443 24 A N -1.599 121.263 122.820 0.069 0.000 2.119 24 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 24 A C 1.917 179.541 177.584 0.066 0.000 1.153 24 A CA 1.320 53.414 52.037 0.095 0.000 0.692 24 A CB -0.313 18.778 19.000 0.151 0.000 0.799 24 A HN 0.453 nan 8.150 nan 0.000 0.458 25 L N -0.119 121.117 121.223 0.022 0.000 2.228 25 L HA 0.074 4.414 4.340 -0.000 0.000 0.196 25 L C 1.840 178.637 176.870 -0.121 0.000 1.162 25 L CA 1.539 56.308 54.840 -0.119 0.000 0.801 25 L CB -0.968 41.053 42.059 -0.064 0.000 0.983 25 L HN 0.297 nan 8.230 nan 0.000 0.471 26 N N 0.272 118.937 118.700 -0.057 0.000 2.171 26 N HA -0.250 4.490 4.740 -0.000 0.000 0.200 26 N C -0.783 174.767 175.510 0.066 0.000 0.991 26 N CA 2.582 55.613 53.050 -0.032 0.000 0.906 26 N CB -2.074 36.444 38.487 0.053 0.000 1.060 26 N HN 0.363 nan 8.380 nan 0.000 0.510 27 P HA -0.085 nan 4.420 nan 0.000 0.218 27 P C 1.818 179.167 177.300 0.082 0.000 1.148 27 P CA 0.606 63.809 63.100 0.173 0.000 0.822 27 P CB -0.012 31.749 31.700 0.102 0.000 0.784 28 L N -0.336 120.854 121.223 -0.055 0.000 2.044 28 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 28 L C 2.312 179.148 176.870 -0.055 0.000 1.075 28 L CA 1.752 56.527 54.840 -0.110 0.000 0.747 28 L CB -0.815 41.060 42.059 -0.307 0.000 0.903 28 L HN -0.253 nan 8.230 nan 0.000 0.435 29 R N -1.171 119.240 120.500 -0.148 0.000 2.117 29 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 29 R C 2.290 178.495 176.300 -0.158 0.000 1.143 29 R CA 1.660 57.646 56.100 -0.190 0.000 0.968 29 R CB -0.635 29.483 30.300 -0.304 0.000 0.863 29 R HN 0.583 nan 8.270 nan 0.000 0.444 30 H N -0.242 118.824 119.070 -0.006 0.000 2.307 30 H HA 0.026 4.581 4.556 -0.000 0.000 0.303 30 H C 2.176 177.510 175.328 0.010 0.000 1.073 30 H CA 1.479 57.529 56.048 0.004 0.000 1.338 30 H CB -0.400 29.375 29.762 0.022 0.000 1.389 30 H HN 0.272 nan 8.280 nan 0.000 0.503 31 A N 0.801 123.738 122.820 0.195 0.000 1.892 31 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 31 A C 2.643 180.231 177.584 0.006 0.000 1.188 31 A CA 2.387 54.512 52.037 0.146 0.000 0.631 31 A CB -1.091 18.053 19.000 0.241 0.000 0.822 31 A HN 0.422 nan 8.150 nan 0.000 0.447 32 T N -0.200 114.424 114.554 0.115 0.000 2.607 32 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 32 T C 1.836 176.526 174.700 -0.016 0.000 1.049 32 T CA 1.588 63.733 62.100 0.077 0.000 1.162 32 T CB -0.328 68.639 68.868 0.165 0.000 0.863 32 T HN 0.541 nan 8.240 nan 0.000 0.424 33 E N 0.454 120.646 120.200 -0.013 0.000 2.204 33 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 33 E C 2.297 178.843 176.600 -0.090 0.000 0.990 33 E CA 0.673 57.053 56.400 -0.033 0.000 0.821 33 E CB -0.121 29.560 29.700 -0.032 0.000 0.750 33 E HN 0.607 nan 8.360 nan 0.000 0.477 34 E N 0.306 120.434 120.200 -0.120 0.000 2.051 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 34 E C 2.013 178.386 176.600 -0.379 0.000 0.991 34 E CA 0.943 57.227 56.400 -0.192 0.000 0.799 34 E CB 0.149 29.756 29.700 -0.155 0.000 0.748 34 E HN 0.105 nan 8.360 nan 0.000 0.449 35 L N -1.035 119.833 121.223 -0.592 0.000 2.130 35 L HA 0.014 4.354 4.340 -0.000 0.000 0.200 35 L C 1.366 177.793 176.870 -0.739 0.000 1.075 35 L CA 0.899 55.073 54.840 -1.109 0.000 0.768 35 L CB -0.048 40.964 42.059 -1.745 0.000 0.933 35 L HN 0.084 nan 8.230 nan 0.000 0.451 36 F N -0.515 119.371 119.950 -0.107 0.000 2.837 36 F HA 0.342 4.869 4.527 -0.000 0.000 0.298 36 F C 1.832 177.677 175.800 0.076 0.000 1.161 36 F CA -0.159 57.941 58.000 0.167 0.000 1.353 36 F CB -0.745 38.309 39.000 0.090 0.000 0.951 36 F HN -0.050 nan 8.300 nan 0.000 0.508 37 G N 0.559 109.397 108.800 0.063 0.000 2.480 37 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.216 37 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.216 37 G C 1.408 176.271 174.900 -0.061 0.000 1.200 37 G CA 1.170 46.267 45.100 -0.006 0.000 0.782 37 G HN 0.210 nan 8.290 nan 0.000 0.554 38 D N 0.724 120.997 120.400 -0.212 0.000 2.104 38 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 38 D C 2.274 178.345 176.300 -0.381 0.000 0.994 38 D CA 0.797 54.570 54.000 -0.378 0.000 0.830 38 D CB -0.543 39.866 40.800 -0.652 0.000 0.959 38 D HN 0.428 nan 8.370 nan 0.000 0.452 39 F N 0.633 120.550 119.950 -0.054 0.000 2.134 39 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 39 F C 2.424 178.211 175.800 -0.021 0.000 1.097 39 F CA 0.443 58.399 58.000 -0.073 0.000 1.264 39 F CB -0.554 38.454 39.000 0.012 0.000 1.001 39 F HN -0.107 nan 8.300 nan 0.000 0.479 40 L N -0.462 120.873 121.223 0.186 0.000 2.456 40 L HA -0.109 4.230 4.340 -0.000 0.000 0.224 40 L C 1.088 177.984 176.870 0.043 0.000 1.148 40 L CA 0.892 55.794 54.840 0.103 0.000 0.825 40 L CB -0.480 41.636 42.059 0.096 0.000 0.937 40 L HN 0.073 nan 8.230 nan 0.000 0.450 44 N N 0.479 119.197 118.700 0.030 0.000 2.727 44 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 44 N C -0.715 174.814 175.510 0.031 0.000 1.048 44 N CA 1.604 54.673 53.050 0.032 0.000 0.714 44 N CB -1.475 37.033 38.487 0.035 0.000 0.959 44 N HN 0.461 nan 8.380 nan 0.000 0.544 45 I N -5.191 115.397 120.570 0.031 0.000 2.797 45 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 45 I C 1.195 177.317 176.117 0.008 0.000 1.033 45 I CA -0.701 60.616 61.300 0.029 0.000 1.071 45 I CB 2.273 40.309 38.000 0.062 0.000 1.255 45 I HN -0.137 nan 8.210 nan 0.000 0.445 46 T N 0.361 114.905 114.554 -0.017 0.000 3.028 46 T HA 0.266 4.615 4.350 -0.000 0.000 0.262 46 T C -0.317 174.374 174.700 -0.015 0.000 0.916 46 T CA 0.219 62.305 62.100 -0.025 0.000 0.873 46 T CB 0.056 68.891 68.868 -0.055 0.000 1.232 46 T HN 0.775 nan 8.240 nan 0.000 0.529 47 E N 0.491 120.690 120.200 -0.002 0.000 2.335 47 E HA 0.573 4.923 4.350 -0.000 0.000 0.280 47 E C -1.844 174.848 176.600 0.154 0.000 0.918 47 E CA -0.506 55.934 56.400 0.066 0.000 0.765 47 E CB 1.399 31.145 29.700 0.076 0.000 1.218 47 E HN 0.327 nan 8.360 nan 0.000 0.425 48 I N 3.382 124.021 120.570 0.114 0.000 2.447 48 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 48 I C -0.828 175.341 176.117 0.086 0.000 1.023 48 I CA -0.833 60.521 61.300 0.089 0.000 1.083 48 I CB 1.533 39.492 38.000 -0.068 0.000 1.245 48 I HN 0.454 nan 8.210 nan 0.000 0.434 49 C N 5.066 124.488 119.300 0.204 0.000 2.561 49 C HA 0.587 5.047 4.460 -0.000 0.000 0.319 49 C C -0.764 174.397 174.990 0.284 0.000 1.198 49 C CA -0.719 58.411 59.018 0.188 0.000 1.665 49 C CB 1.824 29.628 27.740 0.108 0.000 2.258 49 C HN 0.641 nan 8.230 nan 0.000 0.493 50 Y N 1.552 121.937 120.300 0.140 0.000 2.391 50 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 50 Y C 0.236 176.203 175.900 0.112 0.000 0.965 50 Y CA -0.504 57.686 58.100 0.149 0.000 1.067 50 Y CB 1.091 39.693 38.460 0.236 0.000 1.199 50 Y HN 0.783 nan 8.280 nan 0.000 0.450 51 N N 3.694 122.135 118.700 -0.431 0.000 2.389 51 N HA 0.240 4.979 4.740 -0.000 0.000 0.260 51 N C 0.432 175.698 175.510 -0.407 0.000 1.191 51 N CA 0.175 53.050 53.050 -0.292 0.000 0.885 51 N CB 0.754 39.121 38.487 -0.199 0.000 1.162 51 N HN 0.994 nan 8.380 nan 0.000 0.512 52 G N 2.121 110.507 108.800 -0.691 0.000 2.395 52 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.300 52 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.300 52 G C 0.125 174.865 174.900 -0.266 0.000 0.998 52 G CA 0.471 45.417 45.100 -0.255 0.000 1.046 52 G HN 0.560 nan 8.290 nan 0.000 0.513 53 N N -0.298 118.093 118.700 -0.514 0.000 2.577 53 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 53 N C 1.128 176.540 175.510 -0.164 0.000 1.658 53 N CA -0.026 52.895 53.050 -0.215 0.000 0.865 53 N CB 0.039 38.430 38.487 -0.160 0.000 1.419 53 N HN 0.170 nan 8.380 nan 0.000 0.495 54 K N -1.087 119.282 120.400 -0.053 0.000 3.104 54 K HA -0.142 4.178 4.320 -0.000 0.000 0.285 54 K C -0.836 175.720 176.600 -0.074 0.000 1.136 54 K CA 0.730 57.034 56.287 0.030 0.000 0.842 54 K CB -2.213 30.300 32.500 0.022 0.000 1.217 54 K HN 0.230 nan 8.250 nan 0.000 0.467 55 V N 0.861 120.672 119.914 -0.171 0.000 2.638 55 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 55 V C 0.021 175.977 176.094 -0.230 0.000 1.052 55 V CA -0.971 61.176 62.300 -0.254 0.000 0.885 55 V CB 2.543 34.167 31.823 -0.332 0.000 0.999 55 V HN -0.050 nan 8.190 nan 0.000 0.424 56 V N 3.782 123.544 119.914 -0.253 0.000 2.435 56 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 56 V C -1.057 174.954 176.094 -0.138 0.000 1.030 56 V CA -0.592 61.596 62.300 -0.188 0.000 0.881 56 V CB 1.694 33.116 31.823 -0.668 0.000 0.983 56 V HN 0.895 nan 8.190 nan 0.000 0.445 57 W N 3.386 124.711 121.300 0.042 0.000 2.475 57 W HA 0.709 5.369 4.660 -0.000 0.000 0.317 57 W C -0.600 176.118 176.519 0.332 0.000 1.046 57 W CA -0.666 56.791 57.345 0.187 0.000 1.215 57 W CB 1.768 31.230 29.460 0.003 0.000 1.335 57 W HN 0.288 nan 8.180 nan 0.000 0.471 58 V N 4.960 125.288 119.914 0.690 0.000 2.459 58 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 58 V C -0.714 175.664 176.094 0.475 0.000 1.029 58 V CA -1.134 61.479 62.300 0.522 0.000 0.874 58 V CB 1.475 33.567 31.823 0.448 0.000 0.985 58 V HN 0.342 nan 8.190 nan 0.000 0.438 59 L N 5.764 127.074 121.223 0.145 0.000 2.265 59 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 59 L C 0.032 176.800 176.870 -0.170 0.000 1.033 59 L CA 0.106 54.725 54.840 -0.369 0.000 0.814 59 L CB 0.687 42.112 42.059 -1.058 0.000 1.203 59 L HN 0.565 nan 8.230 nan 0.000 0.423 60 K N 3.643 123.977 120.400 -0.109 0.000 2.118 60 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 60 K C 0.671 177.223 176.600 -0.081 0.000 1.000 60 K CA -0.700 55.564 56.287 -0.039 0.000 0.929 60 K CB 0.855 33.371 32.500 0.026 0.000 1.021 60 K HN 0.548 nan 8.250 nan 0.000 0.463 61 N N 2.135 120.814 118.700 -0.034 0.000 2.192 61 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 61 N C 1.155 176.651 175.510 -0.022 0.000 1.013 61 N CA 1.182 54.218 53.050 -0.024 0.000 0.863 61 N CB -0.348 38.151 38.487 0.021 0.000 0.990 61 N HN 0.644 nan 8.380 nan 0.000 0.430 62 N N 0.643 119.337 118.700 -0.010 0.000 2.585 62 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 62 N C 1.147 176.636 175.510 -0.036 0.000 1.102 62 N CA 1.350 54.399 53.050 -0.001 0.000 0.920 62 N CB -0.442 38.054 38.487 0.016 0.000 0.963 62 N HN 0.292 nan 8.380 nan 0.000 0.447 63 G N 0.252 108.996 108.800 -0.094 0.000 2.157 63 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 63 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 63 G C -0.291 174.493 174.900 -0.194 0.000 0.979 63 G CA 0.394 45.393 45.100 -0.168 0.000 0.650 63 G HN 0.807 nan 8.290 nan 0.000 0.529 64 E N -0.293 119.838 120.200 -0.115 0.000 2.231 64 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 64 E C -0.384 176.213 176.600 -0.005 0.000 0.999 64 E CA -1.290 55.095 56.400 -0.025 0.000 0.827 64 E CB 0.721 30.451 29.700 0.049 0.000 1.101 64 E HN 0.304 nan 8.360 nan 0.000 0.393 65 W N 2.590 123.959 121.300 0.115 0.000 2.351 65 W HA 0.248 4.908 4.660 -0.000 0.000 0.311 65 W C 0.176 176.842 176.519 0.246 0.000 1.168 65 W CA -0.495 56.969 57.345 0.198 0.000 1.200 65 W CB 1.322 30.901 29.460 0.198 0.000 1.221 65 W HN 0.455 nan 8.180 nan 0.000 0.519 66 Q N 5.619 125.746 119.800 0.546 0.000 2.341 66 Q HA 0.312 4.651 4.340 -0.000 0.000 0.268 66 Q C -2.307 173.750 176.000 0.095 0.000 1.013 66 Q CA -2.192 53.764 55.803 0.255 0.000 0.798 66 Q CB 2.219 31.100 28.738 0.239 0.000 1.253 66 Q HN 0.084 nan 8.270 nan 0.000 0.457 67 P HA 0.252 nan 4.420 nan 0.000 0.284 67 P C -1.179 175.596 177.300 -0.876 0.000 1.253 67 P CA -0.142 62.409 63.100 -0.914 0.000 0.800 67 P CB 0.663 31.551 31.700 -1.353 0.000 0.961 68 F N 0.650 120.359 119.950 -0.401 0.000 2.539 68 F HA 0.233 4.760 4.527 -0.000 0.000 0.318 68 F C 0.544 176.240 175.800 -0.172 0.000 1.135 68 F CA -0.633 57.290 58.000 -0.129 0.000 0.915 68 F CB 1.743 40.857 39.000 0.190 0.000 1.176 68 F HN 0.217 nan 8.300 nan 0.000 0.440 69 D N 2.970 123.381 120.400 0.019 0.000 2.317 69 D HA 0.254 4.894 4.640 -0.000 0.000 0.252 69 D C 0.341 176.679 176.300 0.063 0.000 1.174 69 D CA 0.125 54.116 54.000 -0.015 0.000 0.866 69 D CB 1.657 42.436 40.800 -0.035 0.000 1.127 69 D HN 0.459 nan 8.370 nan 0.000 0.467 70 V N 2.113 122.036 119.914 0.016 0.000 3.085 70 V HA 0.242 4.362 4.120 -0.000 0.000 0.345 70 V C 1.898 178.038 176.094 0.077 0.000 1.397 70 V CA -0.475 61.860 62.300 0.059 0.000 1.165 70 V CB -0.113 31.639 31.823 -0.118 0.000 1.153 70 V HN 0.404 nan 8.190 nan 0.000 0.495 71 R N 0.747 121.275 120.500 0.046 0.000 2.113 71 R HA -0.123 4.216 4.340 -0.000 0.000 0.244 71 R C 0.787 177.130 176.300 0.071 0.000 1.142 71 R CA 1.954 58.086 56.100 0.053 0.000 0.953 71 R CB -0.264 30.053 30.300 0.028 0.000 0.860 71 R HN 0.521 nan 8.270 nan 0.000 0.438 72 D N 1.187 121.626 120.400 0.064 0.000 3.085 72 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 72 D C -0.414 175.930 176.300 0.074 0.000 1.232 72 D CA 0.325 54.360 54.000 0.057 0.000 0.913 72 D CB 0.150 40.974 40.800 0.039 0.000 1.108 72 D HN 0.130 nan 8.370 nan 0.000 0.468 73 R N 0.630 121.196 120.500 0.111 0.000 2.502 73 R HA 0.203 4.543 4.340 -0.000 0.000 0.298 73 R C 0.827 177.180 176.300 0.087 0.000 1.018 73 R CA -0.547 55.626 56.100 0.121 0.000 0.899 73 R CB 1.859 32.319 30.300 0.266 0.000 1.181 73 R HN -0.108 nan 8.270 nan 0.000 0.444 74 K N 1.326 121.731 120.400 0.008 0.000 2.211 74 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 74 K C 1.871 178.414 176.600 -0.094 0.000 1.050 74 K CA 1.398 57.672 56.287 -0.023 0.000 0.945 74 K CB 0.100 32.578 32.500 -0.037 0.000 0.732 74 K HN 0.601 nan 8.250 nan 0.000 0.451 75 A N 0.940 123.642 122.820 -0.197 0.000 1.986 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 75 A C 1.177 178.404 177.584 -0.595 0.000 1.171 75 A CA 1.241 53.017 52.037 -0.434 0.000 0.640 75 A CB -0.542 18.076 19.000 -0.637 0.000 0.811 75 A HN 0.258 nan 8.150 nan 0.000 0.451 76 F N 0.318 120.161 119.950 -0.179 0.000 2.974 76 F HA 0.316 4.843 4.527 -0.000 0.000 0.292 76 F C 0.941 176.694 175.800 -0.077 0.000 1.209 76 F CA 0.015 57.886 58.000 -0.214 0.000 1.366 76 F CB 0.274 39.128 39.000 -0.244 0.000 1.033 76 F HN 0.072 nan 8.300 nan 0.000 0.516 77 S N 0.161 115.886 115.700 0.041 0.000 2.509 77 S HA 0.394 4.864 4.470 -0.000 0.000 0.297 77 S C 1.405 176.045 174.600 0.066 0.000 1.118 77 S CA -0.721 57.517 58.200 0.063 0.000 1.074 77 S CB 0.953 64.169 63.200 0.026 0.000 1.038 77 S HN 0.430 nan 8.310 nan 0.000 0.498 78 L N 3.305 124.581 121.223 0.088 0.000 2.085 78 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 78 L C 2.758 179.676 176.870 0.080 0.000 1.080 78 L CA 2.158 57.054 54.840 0.094 0.000 0.776 78 L CB -1.133 40.976 42.059 0.084 0.000 0.891 78 L HN 0.877 nan 8.230 nan 0.000 0.437 79 S N -0.691 115.042 115.700 0.055 0.000 2.345 79 S HA -0.124 4.346 4.470 -0.000 0.000 0.219 79 S C 2.057 176.697 174.600 0.066 0.000 1.031 79 S CA 0.381 58.611 58.200 0.050 0.000 0.984 79 S CB -0.358 62.851 63.200 0.016 0.000 0.874 79 S HN 0.300 nan 8.310 nan 0.000 0.451 80 R N 1.353 121.868 120.500 0.027 0.000 2.091 80 R HA 0.151 4.490 4.340 -0.000 0.000 0.238 80 R C 1.414 177.756 176.300 0.070 0.000 1.136 80 R CA 0.479 56.591 56.100 0.019 0.000 0.959 80 R CB -1.314 28.937 30.300 -0.082 0.000 0.856 80 R HN 0.449 nan 8.270 nan 0.000 0.437 84 F N 2.666 122.570 119.950 -0.076 0.000 2.126 84 F HA 0.005 4.531 4.527 -0.000 0.000 0.299 84 F C 2.327 178.093 175.800 -0.057 0.000 1.096 84 F CA 2.580 60.510 58.000 -0.117 0.000 1.255 84 F CB -0.909 38.081 39.000 -0.018 0.000 0.997 84 F HN 0.326 nan 8.300 nan 0.000 0.479 85 A N 0.946 123.732 122.820 -0.057 0.000 1.873 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 85 A C 2.386 179.865 177.584 -0.174 0.000 1.193 85 A CA 2.174 54.127 52.037 -0.140 0.000 0.629 85 A CB -0.890 18.130 19.000 0.033 0.000 0.826 85 A HN 0.495 nan 8.150 nan 0.000 0.447 86 R N -1.267 119.174 120.500 -0.097 0.000 2.081 86 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 86 R C 2.215 178.440 176.300 -0.126 0.000 1.131 86 R CA 1.462 57.517 56.100 -0.075 0.000 0.960 86 R CB -0.856 29.436 30.300 -0.014 0.000 0.856 86 R HN 0.602 nan 8.270 nan 0.000 0.436 87 C N -0.208 118.954 119.300 -0.229 0.000 2.410 87 C HA -0.144 4.316 4.460 -0.000 0.000 0.281 87 C C 2.833 177.713 174.990 -0.184 0.000 1.318 87 C CA 0.283 59.165 59.018 -0.227 0.000 1.776 87 C CB -0.876 26.670 27.740 -0.324 0.000 1.942 87 C HN 0.639 nan 8.230 nan 0.000 0.508 88 C N -0.024 119.107 119.300 -0.282 0.000 2.522 88 C HA 0.090 4.550 4.460 -0.000 0.000 0.280 88 C C 3.069 178.039 174.990 -0.032 0.000 1.303 88 C CA 0.996 59.901 59.018 -0.188 0.000 1.709 88 C CB -1.379 26.142 27.740 -0.365 0.000 2.071 88 C HN 0.692 nan 8.230 nan 0.000 0.492 89 A N -0.170 122.611 122.820 -0.066 0.000 1.877 89 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 89 A C 2.320 179.906 177.584 0.002 0.000 1.186 89 A CA 2.210 54.231 52.037 -0.027 0.000 0.620 89 A CB -1.113 17.870 19.000 -0.027 0.000 0.822 89 A HN 0.487 nan 8.150 nan 0.000 0.443 90 S N -1.540 114.166 115.700 0.011 0.000 2.399 90 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 90 S C 1.671 176.326 174.600 0.091 0.000 1.022 90 S CA 1.517 59.738 58.200 0.035 0.000 0.983 90 S CB -0.552 62.665 63.200 0.029 0.000 0.803 90 S HN 0.576 nan 8.310 nan 0.000 0.480 91 F N 1.919 121.825 119.950 -0.073 0.000 2.293 91 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 91 F C 1.347 177.114 175.800 -0.054 0.000 1.086 91 F CA 1.045 59.006 58.000 -0.065 0.000 1.375 91 F CB 0.016 38.966 39.000 -0.083 0.000 1.045 91 F HN 0.049 nan 8.300 nan 0.000 0.516 92 K N 1.095 121.400 120.400 -0.159 0.000 2.861 92 K HA 0.128 4.448 4.320 -0.000 0.000 0.210 92 K C -0.099 176.422 176.600 -0.132 0.000 1.112 92 K CA -0.194 55.928 56.287 -0.275 0.000 1.076 92 K CB 0.006 32.362 32.500 -0.240 0.000 0.853 92 K HN 0.214 nan 8.250 nan 0.000 0.463 93 K N 1.297 121.649 120.400 -0.080 0.000 3.156 93 K HA -0.240 4.080 4.320 -0.000 0.000 0.266 93 K C -0.286 176.297 176.600 -0.029 0.000 0.966 93 K CA 1.068 57.331 56.287 -0.040 0.000 0.719 93 K CB -0.779 31.695 32.500 -0.044 0.000 1.333 93 K HN 0.275 nan 8.250 nan 0.000 0.468 94 K N -0.443 119.943 120.400 -0.023 0.000 2.261 94 K HA 0.509 4.828 4.320 -0.000 0.000 0.242 94 K C 0.014 176.612 176.600 -0.004 0.000 1.083 94 K CA -0.613 55.665 56.287 -0.015 0.000 0.880 94 K CB 1.814 34.300 32.500 -0.023 0.000 1.353 94 K HN 0.220 nan 8.250 nan 0.000 0.486 95 T N -1.795 112.761 114.554 0.002 0.000 2.916 95 T HA 0.649 4.999 4.350 -0.000 0.000 0.305 95 T C -0.953 173.756 174.700 0.014 0.000 1.119 95 T CA -0.781 61.325 62.100 0.011 0.000 1.008 95 T CB 1.061 69.941 68.868 0.020 0.000 1.129 95 T HN 0.553 nan 8.240 nan 0.000 0.480 96 I N 2.290 122.872 120.570 0.019 0.000 2.569 96 I HA 0.618 4.787 4.170 -0.000 0.000 0.290 96 I C -1.750 174.394 176.117 0.044 0.000 1.088 96 I CA -0.480 60.837 61.300 0.027 0.000 1.047 96 I CB 1.763 39.773 38.000 0.016 0.000 1.237 96 I HN 1.113 nan 8.210 nan 0.000 0.421 97 D N 3.301 123.736 120.400 0.059 0.000 2.812 97 D HA 0.332 4.972 4.640 -0.000 0.000 0.318 97 D C -1.178 175.178 176.300 0.092 0.000 1.234 97 D CA -0.736 53.312 54.000 0.080 0.000 0.989 97 D CB 0.818 41.677 40.800 0.099 0.000 1.442 97 D HN 0.453 nan 8.370 nan 0.000 0.537 98 N N -1.256 117.518 118.700 0.122 0.000 2.546 98 N HA 0.238 4.978 4.740 -0.000 0.000 0.286 98 N C -1.162 174.485 175.510 0.228 0.000 1.259 98 N CA -0.349 52.780 53.050 0.132 0.000 0.939 98 N CB 0.386 38.945 38.487 0.121 0.000 1.243 98 N HN 0.254 nan 8.380 nan 0.000 0.511 99 Y N 0.524 120.835 120.300 0.019 0.000 2.457 99 Y HA 0.234 4.784 4.550 -0.000 0.000 0.092 99 Y C 0.865 176.773 175.900 0.014 0.000 0.946 99 Y CA -0.183 57.926 58.100 0.016 0.000 1.804 99 Y CB 0.404 38.873 38.460 0.015 0.000 1.119 99 Y HN -0.145 nan 8.280 nan 0.000 0.206 100 E N 0.870 121.079 120.200 0.016 0.000 2.418 100 E HA 0.027 4.377 4.350 -0.000 0.000 0.197 100 E C -0.525 176.069 176.600 -0.009 0.000 1.026 100 E CA 0.762 57.135 56.400 -0.045 0.000 0.862 100 E CB -0.125 29.605 29.700 0.050 0.000 0.799 100 E HN 0.389 nan 8.360 nan 0.000 0.518 101 N N 0.883 119.599 118.700 0.027 0.000 2.703 101 N HA 0.108 4.848 4.740 -0.000 0.000 0.283 101 N C -2.198 173.328 175.510 0.027 0.000 1.851 101 N CA -0.813 52.251 53.050 0.023 0.000 0.826 101 N CB 1.581 40.087 38.487 0.033 0.000 1.239 101 N HN 0.045 nan 8.380 nan 0.000 0.495 102 P HA 0.091 nan 4.420 nan 0.000 0.227 102 P C 0.354 177.668 177.300 0.024 0.000 1.161 102 P CA 0.526 63.641 63.100 0.025 0.000 0.788 102 P CB 0.929 32.636 31.700 0.011 0.000 0.822 103 I N 0.897 121.475 120.570 0.014 0.000 2.354 103 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 103 I C -0.226 175.898 176.117 0.013 0.000 0.989 103 I CA -1.105 60.203 61.300 0.014 0.000 1.188 103 I CB 1.799 39.803 38.000 0.007 0.000 1.342 103 I HN -0.209 nan 8.210 nan 0.000 0.457 104 L N 5.211 126.443 121.223 0.015 0.000 2.431 104 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 104 L C -1.030 175.842 176.870 0.003 0.000 0.978 104 L CA 0.124 54.967 54.840 0.005 0.000 0.822 104 L CB 2.356 44.414 42.059 -0.001 0.000 1.310 104 L HN 0.465 nan 8.230 nan 0.000 0.409 105 S N 2.694 118.390 115.700 -0.006 0.000 2.596 105 S HA 0.827 5.296 4.470 -0.000 0.000 0.318 105 S C -0.675 173.909 174.600 -0.027 0.000 1.097 105 S CA -0.343 57.850 58.200 -0.011 0.000 1.080 105 S CB 1.320 64.514 63.200 -0.011 0.000 0.991 105 S HN 0.845 nan 8.310 nan 0.000 0.471 106 S N 3.200 118.885 115.700 -0.025 0.000 2.973 106 S HA 0.690 5.159 4.470 -0.000 0.000 0.317 106 S C -1.680 172.919 174.600 -0.002 0.000 1.196 106 S CA -0.708 57.476 58.200 -0.028 0.000 0.894 106 S CB 0.775 63.966 63.200 -0.014 0.000 1.292 106 S HN 0.666 nan 8.310 nan 0.000 0.614 107 N N -0.191 118.547 118.700 0.062 0.000 2.455 107 N HA 0.596 5.336 4.740 -0.000 0.000 0.278 107 N C -1.346 174.288 175.510 0.206 0.000 1.291 107 N CA -0.705 52.410 53.050 0.108 0.000 0.780 107 N CB 0.885 39.428 38.487 0.093 0.000 1.520 107 N HN 0.468 nan 8.380 nan 0.000 0.486 108 L N 0.531 121.828 121.223 0.123 0.000 2.469 108 L HA 0.444 4.784 4.340 -0.000 0.000 0.253 108 L C 1.615 178.476 176.870 -0.015 0.000 1.143 108 L CA -0.542 54.328 54.840 0.049 0.000 0.804 108 L CB 0.415 42.511 42.059 0.062 0.000 1.214 108 L HN 0.780 nan 8.230 nan 0.000 0.476 109 A N 0.646 123.332 122.820 -0.224 0.000 1.958 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 109 A C 1.536 179.088 177.584 -0.054 0.000 1.178 109 A CA 1.858 53.711 52.037 -0.306 0.000 0.642 109 A CB -0.638 18.188 19.000 -0.291 0.000 0.816 109 A HN 0.869 nan 8.150 nan 0.000 0.453 110 N N -1.145 117.539 118.700 -0.026 0.000 2.383 110 N HA 0.184 4.924 4.740 -0.000 0.000 0.192 110 N C 1.179 176.687 175.510 -0.002 0.000 1.141 110 N CA 0.968 54.013 53.050 -0.009 0.000 0.851 110 N CB 0.661 39.140 38.487 -0.015 0.000 0.976 110 N HN 0.679 nan 8.380 nan 0.000 0.465 111 G N 1.232 110.050 108.800 0.031 0.000 2.349 111 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.213 111 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.213 111 G C -0.130 174.774 174.900 0.006 0.000 1.044 111 G CA -0.396 44.705 45.100 0.000 0.000 0.633 111 G HN 0.375 nan 8.290 nan 0.000 0.506 112 E N 1.979 122.185 120.200 0.010 0.000 2.829 112 E HA 0.265 4.615 4.350 -0.000 0.000 0.264 112 E C 0.856 177.465 176.600 0.015 0.000 0.922 112 E CA 0.616 57.021 56.400 0.009 0.000 0.960 112 E CB 0.200 29.907 29.700 0.010 0.000 0.918 112 E HN 0.581 nan 8.360 nan 0.000 0.497 113 R N 1.819 122.320 120.500 0.002 0.000 2.340 113 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 113 R C -0.703 175.602 176.300 0.009 0.000 1.069 113 R CA -0.451 55.648 56.100 -0.001 0.000 0.984 113 R CB 0.753 31.045 30.300 -0.012 0.000 1.003 113 R HN 0.234 nan 8.270 nan 0.000 0.459 114 V N 2.910 122.833 119.914 0.015 0.000 2.540 114 V HA 0.209 4.329 4.120 -0.000 0.000 0.302 114 V C -0.500 175.608 176.094 0.022 0.000 1.035 114 V CA -0.853 61.463 62.300 0.026 0.000 0.873 114 V CB 1.749 33.601 31.823 0.047 0.000 0.992 114 V HN 0.603 nan 8.190 nan 0.000 0.428 115 Q N 4.100 123.922 119.800 0.038 0.000 2.333 115 Q HA 0.694 5.033 4.340 -0.000 0.000 0.268 115 Q C -1.324 174.717 176.000 0.068 0.000 1.007 115 Q CA -0.116 55.710 55.803 0.039 0.000 0.810 115 Q CB 1.483 30.241 28.738 0.033 0.000 1.264 115 Q HN 0.730 nan 8.270 nan 0.000 0.452 116 I N 3.562 124.168 120.570 0.061 0.000 2.498 116 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 116 I C -0.860 175.299 176.117 0.070 0.000 1.032 116 I CA -1.302 60.053 61.300 0.091 0.000 1.073 116 I CB 2.079 40.131 38.000 0.086 0.000 1.251 116 I HN 0.258 nan 8.210 nan 0.000 0.426 117 V N 6.614 126.579 119.914 0.085 0.000 2.638 117 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 117 V C -0.186 175.954 176.094 0.077 0.000 1.052 117 V CA -0.476 61.862 62.300 0.063 0.000 0.885 117 V CB 2.182 34.031 31.823 0.044 0.000 0.999 117 V HN 0.522 nan 8.190 nan 0.000 0.424 118 L N 1.746 123.008 121.223 0.064 0.000 2.286 118 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 118 L C 0.616 177.518 176.870 0.053 0.000 1.012 118 L CA -0.605 54.277 54.840 0.071 0.000 0.818 118 L CB 1.948 44.052 42.059 0.074 0.000 1.337 118 L HN 0.648 nan 8.230 nan 0.000 0.438 119 S N 0.994 116.729 115.700 0.058 0.000 2.573 119 S HA 0.165 4.635 4.470 -0.000 0.000 0.277 119 S C -1.707 172.921 174.600 0.046 0.000 1.346 119 S CA -0.855 57.373 58.200 0.046 0.000 1.034 119 S CB 0.578 63.809 63.200 0.051 0.000 0.879 119 S HN 0.496 nan 8.310 nan 0.000 0.528 120 P HA 0.115 nan 4.420 nan 0.000 0.255 120 P C 0.922 178.225 177.300 0.005 0.000 1.301 120 P CA 0.125 63.236 63.100 0.019 0.000 0.817 120 P CB -0.001 31.708 31.700 0.014 0.000 1.259 121 V N -0.118 119.799 119.914 0.005 0.000 2.535 121 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 121 V C 1.671 177.767 176.094 0.002 0.000 1.045 121 V CA 1.820 64.119 62.300 -0.002 0.000 1.058 121 V CB -1.565 30.256 31.823 -0.003 0.000 0.689 121 V HN 0.288 nan 8.190 nan 0.000 0.461 122 T N -2.144 112.419 114.554 0.013 0.000 2.813 122 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 122 T C 1.184 175.888 174.700 0.007 0.000 1.036 122 T CA 0.260 62.367 62.100 0.012 0.000 1.044 122 T CB 1.794 70.680 68.868 0.030 0.000 0.993 122 T HN -0.068 nan 8.240 nan 0.000 0.535 123 V N 1.550 121.463 119.914 -0.002 0.000 2.278 123 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 123 V C 1.095 177.192 176.094 0.006 0.000 1.062 123 V CA 2.516 64.814 62.300 -0.004 0.000 1.038 123 V CB -1.120 30.695 31.823 -0.013 0.000 0.646 123 V HN 1.131 nan 8.190 nan 0.000 0.447 124 N N -2.716 115.993 118.700 0.015 0.000 3.316 124 N HA 0.144 4.884 4.740 -0.000 0.000 0.300 124 N C 0.432 175.963 175.510 0.035 0.000 1.567 124 N CA 0.037 53.100 53.050 0.022 0.000 0.821 124 N CB 1.052 39.550 38.487 0.019 0.000 1.748 124 N HN -0.035 nan 8.380 nan 0.000 0.603 125 D N -0.423 119.999 120.400 0.036 0.000 2.158 125 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 125 D C 0.406 176.738 176.300 0.054 0.000 0.995 125 D CA 1.656 55.682 54.000 0.044 0.000 0.846 125 D CB 0.093 40.915 40.800 0.038 0.000 0.941 125 D HN 0.589 nan 8.370 nan 0.000 0.456 126 E N -1.001 119.230 120.200 0.052 0.000 2.437 126 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 126 E C -0.457 176.190 176.600 0.078 0.000 1.029 126 E CA -0.050 56.390 56.400 0.067 0.000 0.948 126 E CB 0.875 30.609 29.700 0.057 0.000 1.082 126 E HN 0.004 nan 8.360 nan 0.000 0.456 127 T N 1.682 116.279 114.554 0.072 0.000 2.786 127 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 127 T C -0.295 174.468 174.700 0.105 0.000 0.992 127 T CA -0.399 61.745 62.100 0.073 0.000 0.954 127 T CB 1.089 69.976 68.868 0.032 0.000 0.934 127 T HN 0.058 nan 8.240 nan 0.000 0.440 128 I N 2.274 122.945 120.570 0.168 0.000 2.418 128 I HA 0.417 4.586 4.170 -0.000 0.000 0.287 128 I C 0.131 176.403 176.117 0.259 0.000 1.008 128 I CA -0.637 60.793 61.300 0.216 0.000 1.104 128 I CB 1.963 40.128 38.000 0.276 0.000 1.264 128 I HN 0.473 nan 8.210 nan 0.000 0.438 129 S N 7.049 122.863 115.700 0.190 0.000 2.462 129 S HA 0.744 5.213 4.470 -0.000 0.000 0.294 129 S C -0.673 174.065 174.600 0.230 0.000 1.144 129 S CA -0.399 57.907 58.200 0.177 0.000 1.088 129 S CB 0.588 63.836 63.200 0.080 0.000 1.009 129 S HN 0.432 nan 8.310 nan 0.000 0.484 130 I N 3.124 123.866 120.570 0.286 0.000 2.569 130 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 130 I C -0.727 175.495 176.117 0.175 0.000 1.088 130 I CA -0.393 61.073 61.300 0.275 0.000 1.047 130 I CB 2.435 40.699 38.000 0.440 0.000 1.237 130 I HN 0.463 nan 8.210 nan 0.000 0.421 131 S N 6.545 122.304 115.700 0.097 0.000 2.594 131 S HA 0.672 5.142 4.470 -0.000 0.000 0.296 131 S C -0.679 173.928 174.600 0.011 0.000 1.124 131 S CA -0.435 57.797 58.200 0.053 0.000 1.011 131 S CB 1.700 64.935 63.200 0.059 0.000 1.016 131 S HN 0.353 nan 8.310 nan 0.000 0.485 132 I N 2.673 123.226 120.570 -0.029 0.000 2.447 132 I HA 0.450 4.619 4.170 -0.000 0.000 0.287 132 I C -0.014 176.099 176.117 -0.006 0.000 1.023 132 I CA -0.610 60.664 61.300 -0.044 0.000 1.083 132 I CB 1.751 39.667 38.000 -0.141 0.000 1.245 132 I HN 0.385 nan 8.210 nan 0.000 0.434 133 R N 6.722 127.225 120.500 0.006 0.000 2.221 133 R HA 0.426 4.766 4.340 -0.000 0.000 0.327 133 R C -0.698 175.607 176.300 0.008 0.000 1.033 133 R CA -0.649 55.460 56.100 0.014 0.000 0.887 133 R CB 0.661 30.973 30.300 0.020 0.000 1.057 133 R HN 0.462 nan 8.270 nan 0.000 0.455 134 I N 8.034 128.609 120.570 0.008 0.000 2.389 134 I HA 0.140 4.309 4.170 -0.000 0.000 0.295 134 I C -1.845 174.276 176.117 0.008 0.000 1.117 134 I CA -2.813 58.492 61.300 0.009 0.000 1.317 134 I CB 0.636 38.643 38.000 0.012 0.000 1.431 134 I HN 0.504 nan 8.210 nan 0.000 0.521 135 P HA 0.074 nan 4.420 nan 0.000 0.273 135 P C -0.116 177.187 177.300 0.005 0.000 1.319 135 P CA -0.259 62.846 63.100 0.008 0.000 0.885 135 P CB 0.298 32.005 31.700 0.012 0.000 1.015 136 S N 4.546 120.247 115.700 0.001 0.000 2.711 136 S HA -0.048 4.421 4.470 -0.000 0.000 0.335 136 S C 1.713 176.307 174.600 -0.009 0.000 1.175 136 S CA -0.202 57.997 58.200 -0.002 0.000 1.372 136 S CB -0.268 62.930 63.200 -0.003 0.000 1.337 136 S HN 0.434 nan 8.310 nan 0.000 0.572 137 K N 1.232 121.632 120.400 -0.001 0.000 2.362 137 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 137 K C 0.500 177.095 176.600 -0.007 0.000 1.045 137 K CA 0.878 57.164 56.287 -0.001 0.000 0.936 137 K CB -0.844 31.658 32.500 0.004 0.000 0.747 137 K HN 0.389 nan 8.250 nan 0.000 0.467 138 T N 1.377 115.926 114.554 -0.007 0.000 2.816 138 T HA 0.179 4.528 4.350 -0.000 0.000 0.282 138 T C -0.066 174.623 174.700 -0.019 0.000 0.993 138 T CA -0.279 61.820 62.100 -0.002 0.000 0.994 138 T CB 1.467 70.352 68.868 0.029 0.000 1.025 138 T HN 0.074 nan 8.240 nan 0.000 0.529 139 T N 1.947 116.503 114.554 0.004 0.000 2.930 139 T HA 0.391 4.741 4.350 -0.000 0.000 0.313 139 T C -0.606 174.153 174.700 0.099 0.000 1.019 139 T CA -0.505 61.596 62.100 0.001 0.000 1.004 139 T CB 0.068 68.918 68.868 -0.030 0.000 0.987 139 T HN 0.441 nan 8.240 nan 0.000 0.456 140 Y N 3.050 123.328 120.300 -0.037 0.000 2.295 140 Y HA 0.392 4.942 4.550 -0.000 0.000 0.331 140 Y C -1.761 174.167 175.900 0.047 0.000 1.311 140 Y CA -2.700 55.350 58.100 -0.083 0.000 1.430 140 Y CB 0.780 39.204 38.460 -0.059 0.000 1.339 140 Y HN 0.329 nan 8.280 nan 0.000 0.552 141 P HA 0.062 nan 4.420 nan 0.000 0.287 141 P C 0.019 177.559 177.300 0.398 0.000 1.270 141 P CA -0.236 63.023 63.100 0.264 0.000 0.844 141 P CB 1.114 32.926 31.700 0.186 0.000 1.068 142 H N 2.161 121.411 119.070 0.300 0.000 2.387 142 H HA -0.121 4.434 4.556 -0.000 0.000 0.299 142 H C 1.396 177.013 175.328 0.483 0.000 1.099 142 H CA 2.600 58.916 56.048 0.447 0.000 1.315 142 H CB -0.330 29.625 29.762 0.323 0.000 1.380 142 H HN 0.390 nan 8.280 nan 0.000 0.513 143 S N 0.505 116.487 115.700 0.471 0.000 2.387 143 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 143 S C 2.145 176.886 174.600 0.235 0.000 1.035 143 S CA 1.359 59.768 58.200 0.348 0.000 1.014 143 S CB -1.288 62.072 63.200 0.266 0.000 0.836 143 S HN 0.450 nan 8.310 nan 0.000 0.466 144 F N 2.125 122.110 119.950 0.060 0.000 2.126 144 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 144 F C 1.803 177.542 175.800 -0.101 0.000 1.096 144 F CA 0.703 58.642 58.000 -0.102 0.000 1.255 144 F CB -0.835 37.990 39.000 -0.292 0.000 0.997 144 F HN 0.170 nan 8.300 nan 0.000 0.479 145 F N 1.008 120.895 119.950 -0.106 0.000 2.161 145 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 145 F C 2.393 178.209 175.800 0.026 0.000 1.089 145 F CA 1.919 59.840 58.000 -0.132 0.000 1.282 145 F CB -0.567 38.361 39.000 -0.120 0.000 1.010 145 F HN 0.068 nan 8.300 nan 0.000 0.485 146 E N 0.024 120.355 120.200 0.217 0.000 2.028 146 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 146 E C 2.038 178.679 176.600 0.068 0.000 0.988 146 E CA 1.455 57.964 56.400 0.181 0.000 0.799 146 E CB -0.361 29.416 29.700 0.129 0.000 0.755 146 E HN 0.489 nan 8.360 nan 0.000 0.447 147 E N 0.642 120.831 120.200 -0.017 0.000 2.130 147 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 147 E C 2.064 178.586 176.600 -0.130 0.000 0.998 147 E CA 0.884 57.249 56.400 -0.059 0.000 0.806 147 E CB 0.054 29.731 29.700 -0.038 0.000 0.738 147 E HN 0.187 nan 8.360 nan 0.000 0.459 148 Q N -0.882 118.751 119.800 -0.279 0.000 2.432 148 Q HA 0.023 4.363 4.340 -0.000 0.000 0.205 148 Q C 1.097 177.078 176.000 -0.033 0.000 0.945 148 Q CA 0.892 56.539 55.803 -0.260 0.000 0.924 148 Q CB 0.909 29.310 28.738 -0.561 0.000 1.016 148 Q HN 0.412 nan 8.270 nan 0.000 0.503 149 G N 1.147 109.988 108.800 0.068 0.000 2.171 149 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.238 149 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.238 149 G C 0.286 175.307 174.900 0.201 0.000 1.039 149 G CA 0.288 45.462 45.100 0.123 0.000 0.759 149 G HN 0.389 nan 8.290 nan 0.000 0.501 150 F N 0.417 120.470 119.950 0.171 0.000 2.161 150 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 150 F C 1.957 177.764 175.800 0.012 0.000 1.089 150 F CA 1.804 59.875 58.000 0.118 0.000 1.282 150 F CB -0.001 39.123 39.000 0.206 0.000 1.010 150 F HN 0.296 nan 8.300 nan 0.000 0.485 151 Y N -0.621 119.659 120.300 -0.034 0.000 2.532 151 Y HA 0.205 4.755 4.550 -0.000 0.000 0.283 151 Y C 1.723 177.563 175.900 -0.100 0.000 1.181 151 Y CA -0.429 57.585 58.100 -0.143 0.000 1.256 151 Y CB -1.414 37.020 38.460 -0.043 0.000 1.112 151 Y HN 0.027 nan 8.280 nan 0.000 0.521 152 N N 0.338 119.083 118.700 0.075 0.000 2.309 152 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 152 N C 1.518 177.022 175.510 -0.010 0.000 1.018 152 N CA 0.934 54.004 53.050 0.032 0.000 0.876 152 N CB -0.020 38.484 38.487 0.028 0.000 0.972 152 N HN 0.422 nan 8.380 nan 0.000 0.434 153 L N 0.266 121.460 121.223 -0.048 0.000 2.395 153 L HA 0.062 4.401 4.340 -0.000 0.000 0.218 153 L C 0.691 177.537 176.870 -0.040 0.000 1.130 153 L CA 0.194 55.001 54.840 -0.055 0.000 0.826 153 L CB -0.099 41.908 42.059 -0.087 0.000 0.941 153 L HN 0.025 nan 8.230 nan 0.000 0.451 154 L N 1.503 122.707 121.223 -0.032 0.000 2.380 154 L HA -0.001 4.339 4.340 -0.000 0.000 0.273 154 L C 1.194 178.061 176.870 -0.006 0.000 1.138 154 L CA -0.311 54.522 54.840 -0.012 0.000 0.832 154 L CB 0.784 42.842 42.059 -0.002 0.000 1.124 154 L HN 0.218 nan 8.230 nan 0.000 0.454 155 D N 1.543 121.942 120.400 -0.002 0.000 2.348 155 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 155 D C 0.608 176.903 176.300 -0.008 0.000 0.970 155 D CA 0.671 54.669 54.000 -0.003 0.000 0.889 155 D CB -0.101 40.702 40.800 0.005 0.000 0.912 155 D HN 0.734 nan 8.370 nan 0.000 0.524 156 N N -0.157 118.533 118.700 -0.016 0.000 2.480 156 N HA 0.089 4.829 4.740 -0.000 0.000 0.281 156 N C 1.135 176.601 175.510 -0.074 0.000 1.381 156 N CA -0.586 52.441 53.050 -0.037 0.000 0.903 156 N CB 0.782 39.253 38.487 -0.027 0.000 1.274 156 N HN -0.078 nan 8.380 nan 0.000 0.505 157 K N 2.044 122.413 120.400 -0.051 0.000 2.066 157 K HA -0.283 4.037 4.320 -0.000 0.000 0.221 157 K C 1.282 177.797 176.600 -0.142 0.000 1.056 157 K CA 2.155 58.408 56.287 -0.056 0.000 0.950 157 K CB -0.028 32.456 32.500 -0.025 0.000 0.726 157 K HN 0.341 nan 8.250 nan 0.000 0.456 158 E N -0.124 120.005 120.200 -0.119 0.000 2.274 158 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 158 E C 2.185 178.697 176.600 -0.147 0.000 0.996 158 E CA 0.755 57.073 56.400 -0.136 0.000 0.840 158 E CB 0.047 29.692 29.700 -0.090 0.000 0.772 158 E HN 0.498 nan 8.360 nan 0.000 0.491 159 Q N 0.984 120.701 119.800 -0.137 0.000 1.994 159 Q HA -0.133 4.206 4.340 -0.000 0.000 0.198 159 Q C 2.243 178.117 176.000 -0.209 0.000 0.976 159 Q CA 1.230 56.958 55.803 -0.126 0.000 0.828 159 Q CB -0.128 28.562 28.738 -0.080 0.000 0.894 159 Q HN 0.195 nan 8.270 nan 0.000 0.432 160 A N 1.623 124.209 122.820 -0.390 0.000 1.859 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 160 A C 2.082 179.369 177.584 -0.494 0.000 1.198 160 A CA 1.864 53.334 52.037 -0.944 0.000 0.629 160 A CB -1.127 17.080 19.000 -1.321 0.000 0.830 160 A HN 0.550 nan 8.150 nan 0.000 0.446 161 I N 0.120 120.474 120.570 -0.361 0.000 2.236 161 I HA -0.315 3.854 4.170 -0.000 0.000 0.249 161 I C 2.577 178.558 176.117 -0.226 0.000 1.102 161 I CA 1.799 62.912 61.300 -0.311 0.000 1.365 161 I CB -0.431 37.301 38.000 -0.445 0.000 1.051 161 I HN 0.296 nan 8.210 nan 0.000 0.420 162 S N 0.567 116.150 115.700 -0.196 0.000 2.395 162 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 162 S C 2.291 176.824 174.600 -0.111 0.000 1.027 162 S CA 0.953 59.055 58.200 -0.164 0.000 0.965 162 S CB -0.258 62.870 63.200 -0.120 0.000 0.812 162 S HN 0.536 nan 8.310 nan 0.000 0.482 163 A N 2.431 125.228 122.820 -0.040 0.000 1.865 163 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 163 A C 2.036 179.714 177.584 0.156 0.000 1.191 163 A CA 1.292 53.392 52.037 0.105 0.000 0.623 163 A CB -0.748 18.428 19.000 0.293 0.000 0.826 163 A HN 0.372 nan 8.150 nan 0.000 0.444 164 I N 0.108 120.817 120.570 0.232 0.000 2.076 164 I HA -0.262 3.907 4.170 -0.000 0.000 0.237 164 I C 2.366 178.450 176.117 -0.056 0.000 1.059 164 I CA 2.005 63.450 61.300 0.241 0.000 1.317 164 I CB -1.371 36.873 38.000 0.407 0.000 1.037 164 I HN 0.402 nan 8.210 nan 0.000 0.398 165 K N 0.445 120.587 120.400 -0.428 0.000 2.044 165 K HA -0.220 4.099 4.320 -0.000 0.000 0.210 165 K C 1.691 178.064 176.600 -0.379 0.000 1.049 165 K CA 1.823 57.562 56.287 -0.913 0.000 0.927 165 K CB -0.233 31.644 32.500 -1.039 0.000 0.713 165 K HN 0.404 nan 8.250 nan 0.000 0.443 166 D N -0.323 119.951 120.400 -0.209 0.000 2.213 166 D HA -0.037 4.602 4.640 -0.000 0.000 0.205 166 D C 1.994 178.276 176.300 -0.029 0.000 0.961 166 D CA 0.964 54.905 54.000 -0.099 0.000 0.853 166 D CB -0.026 40.727 40.800 -0.079 0.000 0.967 166 D HN 0.348 nan 8.370 nan 0.000 0.496 167 G N 1.530 110.330 108.800 -0.001 0.000 2.434 167 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 167 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 167 G C 1.768 176.695 174.900 0.046 0.000 1.202 167 G CA 0.148 45.268 45.100 0.033 0.000 0.788 167 G HN 0.209 nan 8.290 nan 0.000 0.539 168 I N 1.596 122.210 120.570 0.073 0.000 2.315 168 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 168 I C 3.191 179.367 176.117 0.098 0.000 1.125 168 I CA 0.968 62.330 61.300 0.103 0.000 1.392 168 I CB -0.123 37.986 38.000 0.181 0.000 1.065 168 I HN 0.271 nan 8.210 nan 0.000 0.424 169 A N 0.755 123.624 122.820 0.082 0.000 1.929 169 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 169 A C 2.159 179.774 177.584 0.051 0.000 1.176 169 A CA 1.025 53.107 52.037 0.076 0.000 0.628 169 A CB -0.347 18.679 19.000 0.043 0.000 0.816 169 A HN 0.284 nan 8.150 nan 0.000 0.444 170 I N -0.981 119.610 120.570 0.035 0.000 2.439 170 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 170 I C 1.581 177.717 176.117 0.032 0.000 1.139 170 I CA 1.605 62.920 61.300 0.026 0.000 1.438 170 I CB -1.613 36.397 38.000 0.017 0.000 1.085 170 I HN 0.539 nan 8.210 nan 0.000 0.427 171 G N 2.066 110.890 108.800 0.040 0.000 2.618 171 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.180 171 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.180 171 G C -0.009 174.911 174.900 0.033 0.000 1.092 171 G CA -0.552 44.572 45.100 0.040 0.000 0.856 171 G HN 0.333 nan 8.290 nan 0.000 0.496 172 K N 0.057 120.479 120.400 0.036 0.000 2.090 172 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 172 K C -0.117 176.507 176.600 0.039 0.000 0.995 172 K CA -0.995 55.310 56.287 0.030 0.000 0.914 172 K CB 0.825 33.340 32.500 0.025 0.000 1.057 172 K HN 0.118 nan 8.250 nan 0.000 0.462 173 N N 1.608 120.332 118.700 0.040 0.000 2.500 173 N HA 0.130 4.870 4.740 -0.000 0.000 0.236 173 N C -1.074 174.481 175.510 0.075 0.000 1.022 173 N CA -0.164 52.926 53.050 0.066 0.000 0.935 173 N CB 1.339 39.864 38.487 0.064 0.000 1.147 173 N HN 0.231 nan 8.380 nan 0.000 0.512 174 V N 3.628 123.587 119.914 0.076 0.000 2.769 174 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 174 V C -0.606 175.527 176.094 0.065 0.000 1.058 174 V CA -0.717 61.612 62.300 0.048 0.000 0.952 174 V CB 1.840 33.689 31.823 0.043 0.000 1.019 174 V HN 0.437 nan 8.190 nan 0.000 0.445 175 I N 5.217 125.800 120.570 0.023 0.000 2.533 175 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 175 I C -1.035 175.066 176.117 -0.027 0.000 1.056 175 I CA -0.862 60.435 61.300 -0.005 0.000 1.057 175 I CB 2.243 40.225 38.000 -0.029 0.000 1.240 175 I HN 0.301 nan 8.210 nan 0.000 0.423 176 V N 4.981 124.880 119.914 -0.026 0.000 2.459 176 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 176 V C -0.078 175.954 176.094 -0.102 0.000 1.029 176 V CA -0.473 61.813 62.300 -0.025 0.000 0.874 176 V CB 1.474 33.346 31.823 0.082 0.000 0.985 176 V HN 1.021 nan 8.190 nan 0.000 0.438 177 C N 2.107 121.317 119.300 -0.149 0.000 3.318 177 C HA 1.115 5.575 4.460 -0.000 0.000 0.329 177 C C 0.302 175.079 174.990 -0.356 0.000 1.449 177 C CA -0.042 58.857 59.018 -0.199 0.000 1.397 177 C CB 1.249 28.907 27.740 -0.136 0.000 1.810 177 C HN 1.548 nan 8.230 nan 0.000 0.449 178 G N -0.533 108.077 108.800 -0.318 0.000 2.351 178 G HA2 0.574 4.534 3.960 -0.000 0.000 0.279 178 G HA3 0.574 4.534 3.960 -0.000 0.000 0.279 178 G C -0.374 174.502 174.900 -0.039 0.000 1.297 178 G CA 0.196 45.039 45.100 -0.429 0.000 0.886 178 G HN 1.822 nan 8.290 nan 0.000 0.493 179 G N -1.261 107.563 108.800 0.040 0.000 2.543 179 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 179 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 179 G C 0.043 175.064 174.900 0.201 0.000 1.310 179 G CA 0.384 45.593 45.100 0.183 0.000 1.025 179 G HN 0.849 nan 8.290 nan 0.000 0.502 180 T N 0.229 114.854 114.554 0.118 0.000 2.799 180 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 180 T C 1.099 175.838 174.700 0.066 0.000 0.947 180 T CA 1.511 63.666 62.100 0.091 0.000 1.141 180 T CB 0.394 69.244 68.868 -0.029 0.000 0.891 180 T HN 1.768 nan 8.240 nan 0.000 0.533 181 G N 2.684 111.523 108.800 0.066 0.000 2.248 181 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 181 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 181 G C 0.707 175.633 174.900 0.042 0.000 1.085 181 G CA 0.229 45.346 45.100 0.029 0.000 0.845 181 G HN 0.924 nan 8.290 nan 0.000 0.494 182 S N -1.411 114.318 115.700 0.048 0.000 2.523 182 S HA 0.473 4.943 4.470 -0.000 0.000 0.217 182 S C 1.992 176.621 174.600 0.048 0.000 0.996 182 S CA 1.109 59.334 58.200 0.041 0.000 0.921 182 S CB 0.795 63.986 63.200 -0.015 0.000 0.829 182 S HN 2.314 nan 8.310 nan 0.000 0.495 183 G N 2.018 110.839 108.800 0.035 0.000 2.141 183 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 183 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 183 G C 0.745 175.651 174.900 0.011 0.000 0.984 183 G CA 0.379 45.499 45.100 0.035 0.000 0.660 183 G HN 0.471 nan 8.290 nan 0.000 0.525 184 K N -0.406 119.984 120.400 -0.016 0.000 2.052 184 K HA -0.197 4.122 4.320 -0.000 0.000 0.215 184 K C 2.564 179.159 176.600 -0.008 0.000 1.053 184 K CA 2.250 58.518 56.287 -0.032 0.000 0.934 184 K CB -0.466 31.984 32.500 -0.084 0.000 0.717 184 K HN 0.415 nan 8.250 nan 0.000 0.450 185 T N 0.571 115.107 114.554 -0.031 0.000 2.737 185 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 185 T C 1.978 176.645 174.700 -0.054 0.000 1.038 185 T CA 1.790 63.863 62.100 -0.045 0.000 1.144 185 T CB -0.419 68.424 68.868 -0.041 0.000 0.866 185 T HN 0.301 nan 8.240 nan 0.000 0.434 186 T N 1.106 115.630 114.554 -0.051 0.000 2.665 186 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 186 T C 1.602 176.283 174.700 -0.032 0.000 1.035 186 T CA 1.561 63.605 62.100 -0.093 0.000 1.151 186 T CB -0.536 68.233 68.868 -0.164 0.000 0.862 186 T HN 0.454 nan 8.240 nan 0.000 0.438 187 Y N 2.503 122.695 120.300 -0.182 0.000 2.114 187 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 187 Y C 2.123 177.875 175.900 -0.245 0.000 1.143 187 Y CA 1.228 59.083 58.100 -0.409 0.000 1.135 187 Y CB -0.592 37.505 38.460 -0.605 0.000 0.980 187 Y HN 0.336 nan 8.280 nan 0.000 0.499 188 I N -1.475 118.982 120.570 -0.188 0.000 2.567 188 I HA -0.218 3.952 4.170 -0.000 0.000 0.257 188 I C 2.000 177.963 176.117 -0.256 0.000 1.184 188 I CA 1.506 62.659 61.300 -0.245 0.000 1.451 188 I CB -0.569 37.362 38.000 -0.115 0.000 1.089 188 I HN 0.082 nan 8.210 nan 0.000 0.441 189 K N 1.755 122.031 120.400 -0.208 0.000 2.057 189 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 189 K C 2.530 179.017 176.600 -0.188 0.000 1.050 189 K CA 1.811 57.977 56.287 -0.201 0.000 0.935 189 K CB -0.182 32.224 32.500 -0.158 0.000 0.715 189 K HN 0.558 nan 8.250 nan 0.000 0.439 190 S N 1.613 117.220 115.700 -0.156 0.000 2.368 190 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 190 S C 1.367 175.805 174.600 -0.269 0.000 1.029 190 S CA 0.495 58.649 58.200 -0.077 0.000 0.988 190 S CB -0.911 62.398 63.200 0.182 0.000 0.838 190 S HN 0.373 nan 8.310 nan 0.000 0.462 194 F N 2.473 122.385 119.950 -0.062 0.000 2.605 194 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 194 F C 0.989 176.794 175.800 0.009 0.000 1.146 194 F CA 0.327 58.297 58.000 -0.049 0.000 1.478 194 F CB -0.298 38.661 39.000 -0.068 0.000 1.107 194 F HN -0.076 nan 8.300 nan 0.000 0.600 195 I N 1.711 122.389 120.570 0.180 0.000 2.371 195 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 195 I C -2.180 174.124 176.117 0.312 0.000 1.028 195 I CA -2.249 59.177 61.300 0.210 0.000 1.345 195 I CB 0.307 38.366 38.000 0.098 0.000 1.407 195 I HN -0.368 nan 8.210 nan 0.000 0.501 196 P HA -0.088 nan 4.420 nan 0.000 0.261 196 P C 0.192 177.567 177.300 0.126 0.000 1.173 196 P CA 0.190 63.370 63.100 0.133 0.000 0.760 196 P CB 0.368 32.130 31.700 0.103 0.000 0.783 197 K N 2.581 122.914 120.400 -0.111 0.000 2.442 197 K HA -0.159 4.161 4.320 -0.000 0.000 0.198 197 K C 1.247 177.779 176.600 -0.114 0.000 1.042 197 K CA 1.138 57.190 56.287 -0.392 0.000 0.958 197 K CB -0.113 32.214 32.500 -0.288 0.000 0.766 197 K HN 0.228 nan 8.250 nan 0.000 0.474 198 E N 1.837 122.043 120.200 0.011 0.000 2.481 198 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 198 E C -0.268 176.400 176.600 0.114 0.000 1.047 198 E CA 0.126 56.557 56.400 0.052 0.000 0.867 198 E CB 0.177 29.900 29.700 0.038 0.000 0.858 198 E HN 0.208 nan 8.360 nan 0.000 0.513 199 E N 1.035 121.352 120.200 0.195 0.000 2.392 199 E HA -0.003 4.347 4.350 -0.000 0.000 0.264 199 E C -0.119 176.629 176.600 0.247 0.000 1.024 199 E CA 0.012 56.547 56.400 0.225 0.000 0.903 199 E CB 0.770 30.627 29.700 0.261 0.000 0.963 199 E HN 0.129 nan 8.360 nan 0.000 0.432 200 R N 4.167 124.765 120.500 0.162 0.000 2.204 200 R HA 0.278 4.618 4.340 -0.000 0.000 0.341 200 R C -0.336 176.051 176.300 0.144 0.000 1.035 200 R CA -0.323 55.867 56.100 0.150 0.000 0.887 200 R CB -0.010 30.346 30.300 0.093 0.000 1.114 200 R HN 0.452 nan 8.270 nan 0.000 0.473 201 I N 6.003 126.689 120.570 0.194 0.000 2.396 201 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 201 I C 0.189 176.428 176.117 0.202 0.000 0.999 201 I CA -0.714 60.689 61.300 0.173 0.000 1.310 201 I CB 1.551 39.665 38.000 0.189 0.000 1.404 201 I HN 0.508 nan 8.210 nan 0.000 0.496 202 I N 5.073 125.720 120.570 0.128 0.000 2.468 202 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 202 I C -0.032 176.126 176.117 0.069 0.000 1.039 202 I CA -0.255 61.102 61.300 0.096 0.000 1.074 202 I CB 1.971 39.992 38.000 0.036 0.000 1.228 202 I HN 0.630 nan 8.210 nan 0.000 0.436 203 S N 6.821 122.581 115.700 0.100 0.000 2.687 203 S HA 0.796 5.266 4.470 -0.000 0.000 0.283 203 S C -0.526 174.031 174.600 -0.071 0.000 1.170 203 S CA -0.675 57.542 58.200 0.028 0.000 1.008 203 S CB 2.185 65.441 63.200 0.094 0.000 1.026 203 S HN 0.482 nan 8.310 nan 0.000 0.541 204 I N 1.453 121.976 120.570 -0.079 0.000 2.517 204 I HA 0.397 4.567 4.170 -0.000 0.000 0.280 204 I C -0.683 175.455 176.117 0.035 0.000 1.061 204 I CA -0.236 61.014 61.300 -0.083 0.000 1.091 204 I CB 1.453 39.393 38.000 -0.100 0.000 1.205 204 I HN 0.732 nan 8.210 nan 0.000 0.459 205 E N 3.642 123.891 120.200 0.082 0.000 2.393 205 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 205 E C -0.345 176.586 176.600 0.553 0.000 0.941 205 E CA -0.671 55.925 56.400 0.327 0.000 0.801 205 E CB 1.787 31.650 29.700 0.271 0.000 1.313 205 E HN 0.566 nan 8.360 nan 0.000 0.435 206 D N -0.803 119.755 120.400 0.263 0.000 2.417 206 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 206 D C -0.252 176.050 176.300 0.004 0.000 1.075 206 D CA 0.233 54.119 54.000 -0.189 0.000 0.851 206 D CB 0.627 40.957 40.800 -0.784 0.000 0.976 206 D HN 0.208 nan 8.370 nan 0.000 0.505 207 T N 0.733 115.375 114.554 0.147 0.000 3.143 207 T HA 0.141 4.491 4.350 -0.000 0.000 0.312 207 T C -0.842 173.974 174.700 0.194 0.000 0.986 207 T CA -0.718 61.409 62.100 0.046 0.000 1.024 207 T CB 2.441 71.311 68.868 0.004 0.000 1.030 207 T HN 0.054 nan 8.240 nan 0.000 0.448 208 E N 2.810 123.092 120.200 0.137 0.000 2.481 208 E HA -0.054 4.296 4.350 -0.000 0.000 0.240 208 E C 0.672 177.370 176.600 0.163 0.000 1.193 208 E CA 0.760 57.340 56.400 0.299 0.000 0.955 208 E CB 0.249 30.038 29.700 0.148 0.000 1.006 208 E HN 0.624 nan 8.360 nan 0.000 0.483 209 E N 3.681 123.973 120.200 0.154 0.000 2.367 209 E HA 0.132 4.481 4.350 -0.000 0.000 0.204 209 E C 0.374 176.983 176.600 0.014 0.000 0.840 209 E CA -0.239 56.197 56.400 0.061 0.000 1.051 209 E CB 0.347 30.070 29.700 0.038 0.000 1.051 209 E HN 0.537 nan 8.360 nan 0.000 0.509 210 I N 2.313 122.883 120.570 -0.001 0.000 2.692 210 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 210 I C -0.189 175.844 176.117 -0.139 0.000 1.159 210 I CA -0.007 61.207 61.300 -0.143 0.000 1.423 210 I CB 0.890 38.739 38.000 -0.251 0.000 1.380 210 I HN -0.213 nan 8.210 nan 0.000 0.580 211 V N 6.616 126.371 119.914 -0.265 0.000 2.656 211 V HA 0.302 4.422 4.120 -0.000 0.000 0.307 211 V C -0.633 175.235 176.094 -0.377 0.000 1.051 211 V CA -0.570 61.631 62.300 -0.166 0.000 0.893 211 V CB 1.713 33.482 31.823 -0.090 0.000 0.999 211 V HN 0.356 nan 8.190 nan 0.000 0.426 212 F N 3.483 123.270 119.950 -0.272 0.000 2.395 212 F HA 0.437 4.964 4.527 -0.000 0.000 0.347 212 F C 1.319 177.021 175.800 -0.164 0.000 1.157 212 F CA -0.545 57.270 58.000 -0.308 0.000 1.272 212 F CB 0.482 39.028 39.000 -0.758 0.000 1.607 212 F HN 0.428 nan 8.300 nan 0.000 0.571 213 K N -0.077 120.234 120.400 -0.147 0.000 2.418 213 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 213 K C 0.873 177.245 176.600 -0.379 0.000 1.035 213 K CA 0.644 56.756 56.287 -0.292 0.000 1.003 213 K CB 0.196 32.401 32.500 -0.491 0.000 0.793 213 K HN 0.554 nan 8.250 nan 0.000 0.494 214 H N -1.322 117.835 119.070 0.146 0.000 3.017 214 H HA 0.161 4.717 4.556 -0.000 0.000 0.255 214 H C -0.001 175.313 175.328 -0.023 0.000 0.990 214 H CA 0.177 56.279 56.048 0.090 0.000 1.205 214 H CB 0.538 30.352 29.762 0.088 0.000 1.460 214 H HN 0.074 nan 8.280 nan 0.000 0.478 215 H N 0.200 119.406 119.070 0.226 0.000 2.529 215 H HA 0.335 4.891 4.556 -0.000 0.000 0.348 215 H C 0.971 176.491 175.328 0.320 0.000 1.152 215 H CA -0.555 55.646 56.048 0.254 0.000 1.202 215 H CB 2.097 32.028 29.762 0.282 0.000 1.562 215 H HN -0.145 nan 8.280 nan 0.000 0.515 216 K N 0.746 121.331 120.400 0.310 0.000 2.313 216 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 216 K C 0.247 176.932 176.600 0.143 0.000 1.061 216 K CA 0.119 56.542 56.287 0.227 0.000 0.980 216 K CB 0.568 33.128 32.500 0.100 0.000 0.888 216 K HN 0.358 nan 8.250 nan 0.000 0.502 217 N N 1.190 119.995 118.700 0.175 0.000 2.420 217 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 217 N C -1.191 174.416 175.510 0.162 0.000 1.033 217 N CA -0.098 52.994 53.050 0.069 0.000 0.944 217 N CB 0.202 38.736 38.487 0.078 0.000 1.113 217 N HN 0.034 nan 8.380 nan 0.000 0.502 218 Y N -0.492 119.764 120.300 -0.075 0.000 2.818 218 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 218 Y C -1.641 174.122 175.900 -0.230 0.000 1.283 218 Y CA -0.938 57.067 58.100 -0.157 0.000 1.075 218 Y CB 0.714 38.974 38.460 -0.335 0.000 1.370 218 Y HN 0.139 nan 8.280 nan 0.000 0.448 219 T N 1.894 116.473 114.554 0.041 0.000 3.193 219 T HA 0.319 4.669 4.350 -0.000 0.000 0.332 219 T C -1.646 173.071 174.700 0.027 0.000 1.208 219 T CA -0.916 61.154 62.100 -0.049 0.000 1.080 219 T CB 1.769 70.600 68.868 -0.063 0.000 1.180 219 T HN 0.636 nan 8.240 nan 0.000 0.469 220 Q N 2.526 122.326 119.800 0.001 0.000 2.278 220 Q HA 0.645 4.985 4.340 -0.000 0.000 0.257 220 Q C -0.747 175.081 176.000 -0.286 0.000 0.928 220 Q CA -0.589 55.142 55.803 -0.121 0.000 0.932 220 Q CB 1.741 30.462 28.738 -0.028 0.000 1.221 220 Q HN 0.479 nan 8.270 nan 0.000 0.434 221 L N 3.025 123.997 121.223 -0.419 0.000 2.334 221 L HA 0.611 4.950 4.340 -0.000 0.000 0.276 221 L C -0.894 175.653 176.870 -0.538 0.000 1.014 221 L CA -0.696 53.965 54.840 -0.298 0.000 0.815 221 L CB 0.948 42.935 42.059 -0.120 0.000 1.268 221 L HN 0.567 nan 8.230 nan 0.000 0.428 222 F N 2.126 122.170 119.950 0.156 0.000 2.547 222 F HA 0.491 5.017 4.527 -0.000 0.000 0.316 222 F C -0.025 175.934 175.800 0.265 0.000 1.121 222 F CA -0.812 57.311 58.000 0.204 0.000 0.911 222 F CB 1.785 40.840 39.000 0.091 0.000 1.179 222 F HN 0.229 nan 8.300 nan 0.000 0.443 223 F N 0.332 120.398 119.950 0.193 0.000 2.525 223 F HA 1.022 5.549 4.527 -0.000 0.000 0.346 223 F C 0.053 175.899 175.800 0.076 0.000 1.072 223 F CA -2.347 55.715 58.000 0.103 0.000 1.033 223 F CB 0.956 39.995 39.000 0.064 0.000 1.324 223 F HN 0.724 nan 8.300 nan 0.000 0.491 224 G N -0.888 107.990 108.800 0.131 0.000 2.397 224 G HA2 0.549 4.509 3.960 -0.000 0.000 0.453 224 G HA3 0.549 4.509 3.960 -0.000 0.000 0.453 224 G C -0.411 174.487 174.900 -0.003 0.000 1.579 224 G CA -0.104 44.966 45.100 -0.051 0.000 0.906 224 G HN 2.386 nan 8.290 nan 0.000 0.675 225 G N 1.676 110.468 108.800 -0.014 0.000 2.527 225 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.262 225 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.262 225 G C 1.012 175.928 174.900 0.026 0.000 1.153 225 G CA 0.745 45.838 45.100 -0.012 0.000 0.954 225 G HN 1.453 nan 8.290 nan 0.000 0.552 226 N N 0.871 119.586 118.700 0.024 0.000 2.467 226 N HA 0.089 4.828 4.740 -0.000 0.000 0.184 226 N C 0.493 176.037 175.510 0.057 0.000 1.106 226 N CA 0.701 53.773 53.050 0.036 0.000 0.892 226 N CB 0.279 38.780 38.487 0.023 0.000 0.969 226 N HN 0.371 nan 8.380 nan 0.000 0.454 227 I N 1.894 122.511 120.570 0.079 0.000 2.312 227 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 227 I C 1.036 177.262 176.117 0.182 0.000 1.008 227 I CA -0.579 60.788 61.300 0.111 0.000 1.226 227 I CB 0.537 38.609 38.000 0.121 0.000 1.371 227 I HN -0.102 nan 8.210 nan 0.000 0.468 228 T N 1.378 116.013 114.554 0.135 0.000 2.881 228 T HA 0.234 4.584 4.350 -0.000 0.000 0.278 228 T C 1.272 175.956 174.700 -0.027 0.000 0.982 228 T CA -0.350 61.835 62.100 0.141 0.000 0.989 228 T CB 1.492 70.402 68.868 0.069 0.000 1.058 228 T HN 0.458 nan 8.240 nan 0.000 0.529 229 S N 0.219 115.692 115.700 -0.379 0.000 2.368 229 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 229 S C 2.380 176.760 174.600 -0.366 0.000 1.030 229 S CA 1.345 58.990 58.200 -0.924 0.000 0.999 229 S CB -1.264 61.185 63.200 -1.252 0.000 0.844 229 S HN 0.912 nan 8.310 nan 0.000 0.459 230 A N 1.551 124.258 122.820 -0.190 0.000 1.948 230 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 230 A C 1.905 179.455 177.584 -0.057 0.000 1.177 230 A CA 1.971 53.959 52.037 -0.081 0.000 0.636 230 A CB -0.859 18.133 19.000 -0.012 0.000 0.815 230 A HN 0.598 nan 8.150 nan 0.000 0.449 231 D N -0.428 119.947 120.400 -0.041 0.000 2.097 231 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 231 D C 2.097 178.382 176.300 -0.025 0.000 0.989 231 D CA 1.532 55.525 54.000 -0.011 0.000 0.827 231 D CB -0.541 40.271 40.800 0.019 0.000 0.966 231 D HN 0.456 nan 8.370 nan 0.000 0.456 232 C N 0.625 119.895 119.300 -0.049 0.000 2.413 232 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 232 C C 2.723 177.675 174.990 -0.064 0.000 1.236 232 C CA 0.047 59.034 59.018 -0.050 0.000 1.735 232 C CB -1.009 26.682 27.740 -0.081 0.000 2.031 232 C HN 0.306 nan 8.230 nan 0.000 0.474 233 L N 1.612 122.782 121.223 -0.089 0.000 1.989 233 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 233 L C 2.520 179.357 176.870 -0.055 0.000 1.071 233 L CA 2.031 56.827 54.840 -0.074 0.000 0.749 233 L CB -0.870 41.149 42.059 -0.066 0.000 0.890 233 L HN 0.321 nan 8.230 nan 0.000 0.431 234 K N -1.489 118.886 120.400 -0.041 0.000 2.103 234 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 234 K C 2.296 178.885 176.600 -0.019 0.000 1.048 234 K CA 1.647 57.918 56.287 -0.026 0.000 0.930 234 K CB -0.237 32.254 32.500 -0.014 0.000 0.716 234 K HN 0.419 nan 8.250 nan 0.000 0.444 235 S N -0.374 115.315 115.700 -0.018 0.000 2.436 235 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 235 S C 2.122 176.714 174.600 -0.014 0.000 1.014 235 S CA 0.918 59.112 58.200 -0.010 0.000 0.950 235 S CB -0.450 62.747 63.200 -0.005 0.000 0.784 235 S HN 0.569 nan 8.310 nan 0.000 0.504 236 C N 1.327 120.611 119.300 -0.028 0.000 2.432 236 C HA 0.087 4.547 4.460 -0.000 0.000 0.277 236 C C 2.487 177.463 174.990 -0.023 0.000 1.249 236 C CA 0.859 59.857 59.018 -0.033 0.000 1.725 236 C CB -1.684 26.021 27.740 -0.058 0.000 2.028 236 C HN 0.696 nan 8.230 nan 0.000 0.477 237 L N 0.216 121.423 121.223 -0.027 0.000 2.187 237 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 237 L C 1.828 178.723 176.870 0.042 0.000 1.100 237 L CA 1.138 55.990 54.840 0.020 0.000 0.765 237 L CB -0.529 41.542 42.059 0.021 0.000 0.904 237 L HN 0.428 nan 8.230 nan 0.000 0.437 241 P HA 0.358 nan 4.420 nan 0.000 0.282 241 P C -0.625 176.734 177.300 0.097 0.000 1.259 241 P CA -0.285 62.858 63.100 0.073 0.000 0.826 241 P CB 1.564 33.292 31.700 0.047 0.000 1.064 242 D N -0.051 120.402 120.400 0.088 0.000 2.323 242 D HA 0.068 4.707 4.640 -0.000 0.000 0.218 242 D C 0.428 176.779 176.300 0.086 0.000 0.973 242 D CA 1.139 55.193 54.000 0.091 0.000 0.890 242 D CB 0.305 41.157 40.800 0.088 0.000 1.011 242 D HN 0.183 nan 8.370 nan 0.000 0.499 243 R N 0.253 120.792 120.500 0.064 0.000 2.686 243 R HA 0.566 4.906 4.340 -0.000 0.000 0.283 243 R C -0.677 175.631 176.300 0.012 0.000 0.978 243 R CA -0.592 55.528 56.100 0.034 0.000 0.897 243 R CB 2.020 32.326 30.300 0.010 0.000 1.192 243 R HN -0.041 nan 8.270 nan 0.000 0.457 244 I N 3.670 124.235 120.570 -0.009 0.000 2.436 244 I HA 0.461 4.630 4.170 -0.000 0.000 0.289 244 I C -0.137 175.979 176.117 -0.002 0.000 1.010 244 I CA -0.610 60.677 61.300 -0.021 0.000 1.098 244 I CB 1.825 39.780 38.000 -0.074 0.000 1.266 244 I HN 0.316 nan 8.210 nan 0.000 0.434 245 I N 7.015 127.576 120.570 -0.015 0.000 2.382 245 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 245 I C -0.912 175.183 176.117 -0.037 0.000 1.002 245 I CA -0.728 60.551 61.300 -0.034 0.000 1.135 245 I CB 1.993 39.940 38.000 -0.088 0.000 1.288 245 I HN 0.316 nan 8.210 nan 0.000 0.448 246 L N 6.412 127.612 121.223 -0.038 0.000 2.287 246 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 246 L C 1.272 178.087 176.870 -0.091 0.000 1.055 246 L CA 0.269 55.064 54.840 -0.074 0.000 0.863 246 L CB 1.016 43.009 42.059 -0.111 0.000 1.245 246 L HN 0.745 nan 8.230 nan 0.000 0.432 247 G N 3.586 112.358 108.800 -0.047 0.000 2.740 247 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.224 247 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.224 247 G C 0.485 175.347 174.900 -0.062 0.000 1.156 247 G CA 1.262 46.345 45.100 -0.029 0.000 0.766 247 G HN 0.625 nan 8.290 nan 0.000 0.623 248 E N -1.695 118.465 120.200 -0.066 0.000 2.380 248 E HA 0.437 4.786 4.350 -0.000 0.000 0.281 248 E C -1.418 175.106 176.600 -0.128 0.000 0.999 248 E CA -0.725 55.607 56.400 -0.114 0.000 0.800 248 E CB 0.755 30.412 29.700 -0.071 0.000 1.228 248 E HN 0.082 nan 8.360 nan 0.000 0.436 249 L N 3.931 125.043 121.223 -0.185 0.000 2.309 249 L HA 0.562 4.902 4.340 -0.000 0.000 0.282 249 L C 1.138 177.970 176.870 -0.064 0.000 1.036 249 L CA -0.376 54.365 54.840 -0.165 0.000 0.806 249 L CB 1.334 43.240 42.059 -0.256 0.000 1.220 249 L HN 0.669 nan 8.230 nan 0.000 0.429 250 R N 0.168 120.666 120.500 -0.004 0.000 2.551 250 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 250 R C 0.688 177.022 176.300 0.056 0.000 0.861 250 R CA 0.731 56.863 56.100 0.053 0.000 1.018 250 R CB 1.022 31.384 30.300 0.103 0.000 1.435 250 R HN 0.864 nan 8.270 nan 0.000 0.659 251 S N -1.698 114.034 115.700 0.054 0.000 4.020 251 S HA 0.187 4.657 4.470 -0.000 0.000 0.201 251 S C 1.142 175.791 174.600 0.082 0.000 1.194 251 S CA -0.227 58.012 58.200 0.065 0.000 1.383 251 S CB 0.300 63.543 63.200 0.071 0.000 1.745 251 S HN -0.074 nan 8.310 nan 0.000 0.739 252 S N 2.317 118.070 115.700 0.089 0.000 2.382 252 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 252 S C 1.689 176.383 174.600 0.157 0.000 1.027 252 S CA 1.852 60.126 58.200 0.123 0.000 0.991 252 S CB -0.786 62.478 63.200 0.106 0.000 0.823 252 S HN 0.724 nan 8.310 nan 0.000 0.469 253 E N 2.499 122.754 120.200 0.092 0.000 2.169 253 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 253 E C 2.021 178.721 176.600 0.168 0.000 1.016 253 E CA 1.233 57.677 56.400 0.074 0.000 0.817 253 E CB -0.738 28.936 29.700 -0.042 0.000 0.736 253 E HN 0.500 nan 8.360 nan 0.000 0.462 254 A N 0.771 123.699 122.820 0.178 0.000 1.915 254 A HA -0.317 4.002 4.320 -0.000 0.000 0.220 254 A C 2.189 180.073 177.584 0.500 0.000 1.198 254 A CA 1.996 54.211 52.037 0.295 0.000 0.647 254 A CB -1.077 18.040 19.000 0.195 0.000 0.825 254 A HN 0.452 nan 8.150 nan 0.000 0.456 255 Y N 1.241 121.714 120.300 0.289 0.000 2.070 255 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 255 Y C 2.100 178.167 175.900 0.278 0.000 1.148 255 Y CA 1.898 60.178 58.100 0.300 0.000 1.125 255 Y CB -0.600 37.975 38.460 0.193 0.000 0.975 255 Y HN 0.417 nan 8.280 nan 0.000 0.492 256 D N -0.366 120.048 120.400 0.025 0.000 2.116 256 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 256 D C 2.145 178.437 176.300 -0.014 0.000 0.998 256 D CA 1.854 55.793 54.000 -0.101 0.000 0.836 256 D CB -0.824 39.978 40.800 0.002 0.000 0.951 256 D HN 0.427 nan 8.370 nan 0.000 0.449 257 F N 1.123 121.069 119.950 -0.006 0.000 2.120 257 F HA -0.304 4.223 4.527 -0.000 0.000 0.300 257 F C 2.273 178.091 175.800 0.030 0.000 1.095 257 F CA 1.166 59.181 58.000 0.026 0.000 1.249 257 F CB -0.567 38.504 39.000 0.119 0.000 0.995 257 F HN -0.058 nan 8.300 nan 0.000 0.480 258 Y N 1.487 121.750 120.300 -0.062 0.000 2.145 258 Y HA -0.242 4.307 4.550 -0.000 0.000 0.286 258 Y C 2.256 177.907 175.900 -0.415 0.000 1.145 258 Y CA 2.150 60.022 58.100 -0.380 0.000 1.148 258 Y CB -1.139 37.123 38.460 -0.329 0.000 0.981 258 Y HN 0.068 nan 8.280 nan 0.000 0.507 259 N N -0.067 118.302 118.700 -0.551 0.000 2.120 259 N HA -0.174 4.565 4.740 -0.000 0.000 0.188 259 N C 2.057 177.312 175.510 -0.425 0.000 1.024 259 N CA 1.748 54.450 53.050 -0.579 0.000 0.852 259 N CB -0.781 37.438 38.487 -0.446 0.000 1.003 259 N HN 0.291 nan 8.380 nan 0.000 0.424 260 V N 1.476 121.191 119.914 -0.331 0.000 2.282 260 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 260 V C 2.343 178.274 176.094 -0.271 0.000 1.057 260 V CA 1.211 63.363 62.300 -0.247 0.000 1.032 260 V CB -0.528 31.124 31.823 -0.285 0.000 0.645 260 V HN 0.305 nan 8.190 nan 0.000 0.447 261 L N -0.738 120.213 121.223 -0.454 0.000 2.079 261 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 261 L C 2.516 179.208 176.870 -0.297 0.000 1.081 261 L CA 2.141 56.745 54.840 -0.393 0.000 0.752 261 L CB -1.464 40.314 42.059 -0.469 0.000 0.896 261 L HN 0.478 nan 8.230 nan 0.000 0.433 262 C N -0.282 118.775 119.300 -0.406 0.000 2.464 262 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 262 C C 2.498 177.351 174.990 -0.229 0.000 1.375 262 C CA 0.725 59.536 59.018 -0.344 0.000 1.761 262 C CB -0.792 26.649 27.740 -0.499 0.000 1.944 262 C HN 0.636 nan 8.230 nan 0.000 0.509 263 S N 0.782 116.367 115.700 -0.193 0.000 2.942 263 S HA 0.313 4.783 4.470 -0.000 0.000 0.244 263 S C 1.019 175.529 174.600 -0.149 0.000 1.011 263 S CA 0.450 58.569 58.200 -0.136 0.000 1.102 263 S CB -1.149 62.007 63.200 -0.072 0.000 0.812 263 S HN 0.913 nan 8.310 nan 0.000 0.486 264 G N 2.081 110.800 108.800 -0.134 0.000 2.195 264 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 264 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 264 G C -0.272 174.523 174.900 -0.175 0.000 0.817 264 G CA 0.149 45.173 45.100 -0.127 0.000 1.235 264 G HN 0.723 nan 8.290 nan 0.000 0.358 265 H N 1.000 120.012 119.070 -0.097 0.000 2.492 265 H HA 0.265 4.821 4.556 -0.000 0.000 0.345 265 H C 1.592 176.888 175.328 -0.053 0.000 1.136 265 H CA -0.437 55.566 56.048 -0.074 0.000 1.202 265 H CB 1.492 31.201 29.762 -0.089 0.000 1.524 265 H HN 0.424 nan 8.280 nan 0.000 0.506 266 K N 1.957 122.412 120.400 0.092 0.000 2.030 266 K HA -0.143 4.177 4.320 -0.000 0.000 0.222 266 K C 0.917 177.548 176.600 0.051 0.000 1.056 266 K CA 1.658 57.979 56.287 0.057 0.000 0.957 266 K CB 0.033 32.572 32.500 0.065 0.000 0.727 266 K HN 0.697 nan 8.250 nan 0.000 0.452 267 G N -1.082 107.754 108.800 0.060 0.000 2.667 267 G HA2 0.399 4.359 3.960 -0.000 0.000 0.294 267 G HA3 0.399 4.359 3.960 -0.000 0.000 0.294 267 G C -1.491 173.432 174.900 0.037 0.000 1.467 267 G CA -0.678 44.447 45.100 0.042 0.000 0.852 267 G HN -0.035 nan 8.290 nan 0.000 0.521 268 T N 0.638 115.221 114.554 0.048 0.000 2.916 268 T HA 0.684 5.033 4.350 -0.000 0.000 0.305 268 T C -0.679 174.087 174.700 0.111 0.000 1.119 268 T CA -0.462 61.687 62.100 0.080 0.000 1.008 268 T CB 1.554 70.487 68.868 0.108 0.000 1.129 268 T HN 0.462 nan 8.240 nan 0.000 0.480 269 L N 1.859 123.137 121.223 0.092 0.000 2.381 269 L HA 0.892 5.232 4.340 -0.000 0.000 0.268 269 L C -0.110 176.778 176.870 0.029 0.000 0.997 269 L CA -0.660 54.211 54.840 0.051 0.000 0.818 269 L CB 2.370 44.421 42.059 -0.014 0.000 1.310 269 L HN 0.744 nan 8.230 nan 0.000 0.416 270 T N 0.273 114.820 114.554 -0.011 0.000 2.733 270 T HA 0.594 4.944 4.350 -0.000 0.000 0.312 270 T C -1.250 173.375 174.700 -0.124 0.000 1.590 270 T CA -0.154 61.879 62.100 -0.112 0.000 1.005 270 T CB 1.943 70.645 68.868 -0.277 0.000 1.528 270 T HN 0.804 nan 8.240 nan 0.000 0.496 271 T N 0.907 115.359 114.554 -0.169 0.000 2.883 271 T HA 0.855 5.205 4.350 -0.000 0.000 0.296 271 T C -0.687 173.870 174.700 -0.237 0.000 1.117 271 T CA -0.659 61.336 62.100 -0.175 0.000 1.006 271 T CB 1.494 70.270 68.868 -0.153 0.000 1.191 271 T HN 1.349 nan 8.240 nan 0.000 0.508 272 L N -1.079 119.985 121.223 -0.264 0.000 2.775 272 L HA 0.665 5.005 4.340 -0.000 0.000 0.263 272 L C -1.853 174.825 176.870 -0.320 0.000 1.017 272 L CA -1.438 53.218 54.840 -0.306 0.000 0.891 272 L CB 1.483 43.419 42.059 -0.206 0.000 1.482 272 L HN 0.847 nan 8.230 nan 0.000 0.410 273 H N 1.224 120.263 119.070 -0.052 0.000 2.705 273 H HA 0.827 5.383 4.556 -0.000 0.000 0.291 273 H C -0.031 175.285 175.328 -0.021 0.000 1.085 273 H CA 0.524 56.552 56.048 -0.034 0.000 1.357 273 H CB 1.333 31.089 29.762 -0.011 0.000 1.419 273 H HN 0.895 nan 8.280 nan 0.000 0.462 274 A N 1.958 124.833 122.820 0.093 0.000 2.602 274 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 274 A C 0.889 178.584 177.584 0.185 0.000 1.114 274 A CA -0.265 51.828 52.037 0.092 0.000 0.683 274 A CB 0.978 19.997 19.000 0.032 0.000 1.281 274 A HN 0.745 nan 8.150 nan 0.000 0.416 275 G N -0.451 108.445 108.800 0.159 0.000 3.159 275 G HA2 0.506 4.465 3.960 -0.000 0.000 0.232 275 G HA3 0.506 4.465 3.960 -0.000 0.000 0.232 275 G C 0.208 174.996 174.900 -0.188 0.000 1.116 275 G CA 0.987 46.191 45.100 0.172 0.000 0.767 275 G HN 1.951 nan 8.290 nan 0.000 0.547 276 S N -2.277 113.375 115.700 -0.080 0.000 2.688 276 S HA 0.355 4.825 4.470 -0.000 0.000 0.269 276 S C 0.718 175.261 174.600 -0.095 0.000 1.060 276 S CA 0.477 58.545 58.200 -0.220 0.000 0.844 276 S CB 0.742 63.813 63.200 -0.215 0.000 1.095 276 S HN 0.257 nan 8.310 nan 0.000 0.466 277 S N 0.493 116.124 115.700 -0.115 0.000 2.359 277 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 277 S C 1.630 176.110 174.600 -0.199 0.000 1.039 277 S CA 2.470 60.568 58.200 -0.169 0.000 1.042 277 S CB -0.801 62.314 63.200 -0.142 0.000 0.915 277 S HN 0.783 nan 8.310 nan 0.000 0.439 278 E N 0.910 121.072 120.200 -0.063 0.000 2.106 278 E HA -0.073 4.276 4.350 -0.000 0.000 0.192 278 E C 2.071 178.707 176.600 0.060 0.000 0.984 278 E CA 1.569 58.011 56.400 0.070 0.000 0.806 278 E CB -0.397 29.313 29.700 0.018 0.000 0.750 278 E HN 0.709 nan 8.360 nan 0.000 0.458 279 E N -0.420 119.776 120.200 -0.007 0.000 2.077 279 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 279 E C 1.995 178.582 176.600 -0.022 0.000 0.989 279 E CA 0.875 57.278 56.400 0.005 0.000 0.800 279 E CB -0.198 29.503 29.700 0.002 0.000 0.746 279 E HN 0.343 nan 8.360 nan 0.000 0.452 280 A N 0.898 123.659 122.820 -0.099 0.000 1.892 280 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 280 A C 1.947 179.418 177.584 -0.190 0.000 1.188 280 A CA 1.422 53.350 52.037 -0.182 0.000 0.631 280 A CB -1.031 17.793 19.000 -0.295 0.000 0.822 280 A HN 0.232 nan 8.150 nan 0.000 0.447 281 F N -0.078 119.807 119.950 -0.109 0.000 2.026 281 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 281 F C 2.346 178.018 175.800 -0.214 0.000 1.133 281 F CA 1.481 59.381 58.000 -0.168 0.000 1.188 281 F CB -0.421 38.514 39.000 -0.109 0.000 0.968 281 F HN 0.131 nan 8.300 nan 0.000 0.476 282 I N -0.106 120.530 120.570 0.110 0.000 2.113 282 I HA -0.395 3.774 4.170 -0.000 0.000 0.242 282 I C 2.550 178.694 176.117 0.044 0.000 1.064 282 I CA 1.587 62.943 61.300 0.093 0.000 1.320 282 I CB -0.511 37.569 38.000 0.134 0.000 1.028 282 I HN 0.088 nan 8.210 nan 0.000 0.406 283 R N 1.153 121.654 120.500 0.003 0.000 2.105 283 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 283 R C 2.115 178.352 176.300 -0.105 0.000 1.135 283 R CA 1.515 57.601 56.100 -0.023 0.000 0.967 283 R CB -0.516 29.767 30.300 -0.028 0.000 0.861 283 R HN 0.346 nan 8.270 nan 0.000 0.442 284 L N -0.742 120.330 121.223 -0.252 0.000 2.027 284 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 284 L C 2.476 179.063 176.870 -0.473 0.000 1.074 284 L CA 1.297 55.841 54.840 -0.494 0.000 0.745 284 L CB -0.641 40.801 42.059 -1.028 0.000 0.898 284 L HN 0.314 nan 8.230 nan 0.000 0.433 285 A N -0.154 122.399 122.820 -0.445 0.000 1.908 285 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 285 A C 1.264 178.814 177.584 -0.056 0.000 1.181 285 A CA 1.279 53.117 52.037 -0.331 0.000 0.627 285 A CB -0.728 17.843 19.000 -0.713 0.000 0.818 285 A HN 0.404 nan 8.150 nan 0.000 0.445 289 S N 2.810 118.555 115.700 0.075 0.000 2.374 289 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 289 S C 2.156 176.764 174.600 0.012 0.000 1.037 289 S CA 1.780 60.005 58.200 0.040 0.000 1.024 289 S CB -0.473 62.800 63.200 0.121 0.000 0.861 289 S HN 0.794 nan 8.310 nan 0.000 0.456 290 S N 1.980 117.705 115.700 0.042 0.000 2.440 290 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 290 S C 0.690 175.301 174.600 0.019 0.000 1.014 290 S CA 0.630 58.851 58.200 0.034 0.000 0.980 290 S CB -0.712 62.518 63.200 0.051 0.000 0.775 290 S HN 0.512 nan 8.310 nan 0.000 0.499 291 N N 1.211 119.914 118.700 0.005 0.000 2.514 291 N HA 0.094 4.833 4.740 -0.000 0.000 0.277 291 N C 1.379 176.834 175.510 -0.092 0.000 1.126 291 N CA 0.635 53.681 53.050 -0.007 0.000 0.978 291 N CB 1.585 40.111 38.487 0.064 0.000 1.106 291 N HN 0.483 nan 8.380 nan 0.000 0.461 292 S N 3.902 119.582 115.700 -0.035 0.000 2.434 292 S HA -0.301 4.169 4.470 -0.000 0.000 0.240 292 S C 1.881 176.422 174.600 -0.098 0.000 1.052 292 S CA 1.603 59.781 58.200 -0.038 0.000 1.198 292 S CB -0.995 62.210 63.200 0.008 0.000 1.124 292 S HN 0.712 nan 8.310 nan 0.000 0.426 293 A N 1.371 124.134 122.820 -0.094 0.000 2.298 293 A HA 0.312 4.632 4.320 -0.000 0.000 0.215 293 A C 1.940 179.316 177.584 -0.347 0.000 1.193 293 A CA 1.452 53.426 52.037 -0.106 0.000 0.697 293 A CB -1.171 17.916 19.000 0.146 0.000 0.774 293 A HN 1.151 nan 8.150 nan 0.000 0.492 294 A N -1.691 120.850 122.820 -0.466 0.000 2.423 294 A HA 0.473 4.793 4.320 -0.000 0.000 0.246 294 A C 1.993 179.479 177.584 -0.163 0.000 1.278 294 A CA 0.957 52.735 52.037 -0.432 0.000 0.903 294 A CB -0.596 18.100 19.000 -0.507 0.000 0.997 294 A HN 0.637 nan 8.150 nan 0.000 0.510 295 R N -0.348 120.086 120.500 -0.110 0.000 2.105 295 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 295 R C 1.673 177.961 176.300 -0.020 0.000 1.135 295 R CA 2.317 58.390 56.100 -0.046 0.000 0.967 295 R CB -1.910 28.372 30.300 -0.030 0.000 0.861 295 R HN 0.878 nan 8.270 nan 0.000 0.442 296 N N -0.402 118.288 118.700 -0.016 0.000 2.299 296 N HA 0.463 5.203 4.740 -0.000 0.000 0.187 296 N C 0.830 176.351 175.510 0.019 0.000 1.099 296 N CA 0.533 53.587 53.050 0.007 0.000 0.867 296 N CB -0.060 38.436 38.487 0.014 0.000 0.974 296 N HN 0.889 nan 8.380 nan 0.000 0.477 297 I N 1.100 121.677 120.570 0.012 0.000 2.396 297 I HA 0.728 4.898 4.170 -0.000 0.000 0.289 297 I C 0.985 177.129 176.117 0.044 0.000 1.056 297 I CA -0.941 60.378 61.300 0.032 0.000 1.365 297 I CB -0.824 37.198 38.000 0.036 0.000 1.407 297 I HN 0.759 nan 8.210 nan 0.000 0.509 298 K N 3.816 124.247 120.400 0.053 0.000 2.234 298 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 298 K C 0.666 177.332 176.600 0.111 0.000 1.011 298 K CA 0.723 57.059 56.287 0.083 0.000 0.889 298 K CB -0.098 32.443 32.500 0.068 0.000 1.011 298 K HN 1.132 nan 8.250 nan 0.000 0.505 299 F N 1.358 121.308 119.950 -0.000 0.000 2.074 299 F HA 0.014 4.541 4.527 -0.000 0.000 0.293 299 F C 2.980 178.781 175.800 0.001 0.000 1.116 299 F CA 2.737 60.737 58.000 -0.000 0.000 1.212 299 F CB -0.477 38.520 39.000 -0.005 0.000 0.998 299 F HN 0.773 nan 8.300 nan 0.000 0.471 300 E N 0.331 120.589 120.200 0.095 0.000 2.331 300 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 300 E C 2.119 178.676 176.600 -0.071 0.000 1.008 300 E CA 1.549 57.943 56.400 -0.009 0.000 0.843 300 E CB -1.658 28.076 29.700 0.057 0.000 0.761 300 E HN 0.688 nan 8.360 nan 0.000 0.507 301 S N 0.514 116.186 115.700 -0.048 0.000 2.338 301 S HA 0.056 4.525 4.470 -0.000 0.000 0.218 301 S C 2.274 176.811 174.600 -0.104 0.000 1.032 301 S CA 1.461 59.636 58.200 -0.042 0.000 0.999 301 S CB -0.349 62.851 63.200 -0.001 0.000 0.905 301 S HN 0.426 nan 8.310 nan 0.000 0.439 302 L N 0.871 121.997 121.223 -0.161 0.000 1.971 302 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 302 L C 2.549 179.362 176.870 -0.095 0.000 1.072 302 L CA 1.360 56.076 54.840 -0.206 0.000 0.758 302 L CB -0.624 41.326 42.059 -0.182 0.000 0.889 302 L HN 0.444 nan 8.230 nan 0.000 0.433 303 I N -0.433 119.991 120.570 -0.243 0.000 2.113 303 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 303 I C 2.631 178.676 176.117 -0.120 0.000 1.064 303 I CA 1.652 62.839 61.300 -0.187 0.000 1.320 303 I CB -0.473 37.341 38.000 -0.309 0.000 1.028 303 I HN 0.387 nan 8.210 nan 0.000 0.406 304 E N 0.590 120.707 120.200 -0.137 0.000 2.118 304 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 304 E C 2.195 178.754 176.600 -0.069 0.000 0.992 304 E CA 1.258 57.588 56.400 -0.116 0.000 0.804 304 E CB -0.288 29.366 29.700 -0.077 0.000 0.741 304 E HN 0.640 nan 8.360 nan 0.000 0.458 305 G N 0.672 109.430 108.800 -0.069 0.000 2.459 305 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 305 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 305 G C 1.277 176.166 174.900 -0.019 0.000 1.183 305 G CA 0.768 45.836 45.100 -0.053 0.000 0.776 305 G HN 0.156 nan 8.290 nan 0.000 0.552 306 F N 1.212 121.126 119.950 -0.060 0.000 2.075 306 F HA 0.044 4.571 4.527 -0.001 0.000 0.297 306 F C 2.756 178.631 175.800 0.125 0.000 1.113 306 F CA 1.587 59.660 58.000 0.122 0.000 1.218 306 F CB -0.268 38.864 39.000 0.221 0.000 0.984 306 F HN -0.003 nan 8.300 nan 0.000 0.472 307 K N -0.172 120.202 120.400 -0.043 0.000 2.228 307 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 307 K C 1.538 178.144 176.600 0.011 0.000 1.045 307 K CA 1.667 57.723 56.287 -0.384 0.000 0.931 307 K CB -0.357 31.772 32.500 -0.619 0.000 0.727 307 K HN 0.291 nan 8.250 nan 0.000 0.458 308 D N 0.395 120.818 120.400 0.038 0.000 2.194 308 D HA -0.009 4.631 4.640 -0.000 0.000 0.204 308 D C 1.813 178.160 176.300 0.079 0.000 0.964 308 D CA 0.816 54.847 54.000 0.051 0.000 0.846 308 D CB 0.286 41.101 40.800 0.025 0.000 0.962 308 D HN 0.157 nan 8.370 nan 0.000 0.490 309 L N 0.258 121.547 121.223 0.111 0.000 2.357 309 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 309 L C 0.719 177.668 176.870 0.133 0.000 1.075 309 L CA -0.005 54.884 54.840 0.081 0.000 0.830 309 L CB 0.401 42.469 42.059 0.016 0.000 0.996 309 L HN -0.117 nan 8.230 nan 0.000 0.467 310 I N 1.773 122.504 120.570 0.267 0.000 2.505 310 I HA -0.006 4.164 4.170 -0.000 0.000 0.287 310 I C 0.301 176.529 176.117 0.184 0.000 1.104 310 I CA 0.330 61.799 61.300 0.283 0.000 1.387 310 I CB -0.301 37.971 38.000 0.454 0.000 1.404 310 I HN 0.110 nan 8.210 nan 0.000 0.528 314 V N 5.023 124.857 119.914 -0.133 0.000 2.370 314 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 314 V C -0.204 175.859 176.094 -0.052 0.000 1.023 314 V CA -0.460 61.784 62.300 -0.094 0.000 0.857 314 V CB 1.510 33.318 31.823 -0.025 0.000 0.985 314 V HN 0.621 nan 8.190 nan 0.000 0.443 315 H N 5.768 124.765 119.070 -0.122 0.000 2.469 315 H HA 0.597 5.153 4.556 -0.000 0.000 0.342 315 H C -1.196 174.042 175.328 -0.151 0.000 1.115 315 H CA -0.764 55.212 56.048 -0.120 0.000 1.204 315 H CB 1.721 31.421 29.762 -0.104 0.000 1.492 315 H HN 0.550 nan 8.280 nan 0.000 0.499 316 I N 4.896 125.162 120.570 -0.507 0.000 2.378 316 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 316 I C 0.248 176.222 176.117 -0.238 0.000 0.992 316 I CA -0.925 60.226 61.300 -0.249 0.000 1.154 316 I CB 1.442 39.367 38.000 -0.126 0.000 1.315 316 I HN 0.645 nan 8.210 nan 0.000 0.448 317 N N 3.148 121.840 118.700 -0.013 0.000 2.327 317 N HA 0.064 4.804 4.740 -0.000 0.000 0.257 317 N C 0.439 175.929 175.510 -0.033 0.000 1.281 317 N CA -0.283 52.757 53.050 -0.017 0.000 0.942 317 N CB 0.198 38.716 38.487 0.052 0.000 1.199 317 N HN 0.485 nan 8.380 nan 0.000 0.532 318 H N -2.622 116.511 119.070 0.105 0.000 2.570 318 H HA -0.009 4.547 4.556 -0.000 0.000 0.280 318 H C -0.167 175.015 175.328 -0.242 0.000 1.038 318 H CA 0.634 56.643 56.048 -0.066 0.000 1.186 318 H CB -0.278 29.407 29.762 -0.130 0.000 1.339 318 H HN 0.584 nan 8.280 nan 0.000 0.615 319 H N -0.474 118.666 119.070 0.117 0.000 2.549 319 H HA 0.195 4.751 4.556 -0.000 0.000 0.253 319 H C -0.153 175.242 175.328 0.111 0.000 1.170 319 H CA -0.648 55.461 56.048 0.101 0.000 0.943 319 H CB 0.245 30.051 29.762 0.075 0.000 1.849 319 H HN 0.048 nan 8.280 nan 0.000 0.603 320 K N 1.185 121.703 120.400 0.197 0.000 3.156 320 K HA -0.258 4.061 4.320 -0.000 0.000 0.266 320 K C -0.584 176.219 176.600 0.338 0.000 0.966 320 K CA 0.584 57.025 56.287 0.257 0.000 0.719 320 K CB -0.949 31.706 32.500 0.258 0.000 1.333 320 K HN 0.582 nan 8.250 nan 0.000 0.468 321 Q N -0.286 119.610 119.800 0.161 0.000 2.372 321 Q HA 0.295 4.634 4.340 -0.000 0.000 0.273 321 Q C -0.767 174.996 176.000 -0.395 0.000 1.078 321 Q CA -0.842 54.910 55.803 -0.085 0.000 0.806 321 Q CB 2.746 31.463 28.738 -0.034 0.000 1.332 321 Q HN 0.392 nan 8.270 nan 0.000 0.435 322 C N 3.034 121.753 119.300 -0.967 0.000 2.566 322 C HA 0.214 4.674 4.460 -0.000 0.000 0.393 322 C C 0.811 175.600 174.990 -0.336 0.000 1.309 322 C CA -0.028 58.520 59.018 -0.783 0.000 1.801 322 C CB -0.592 26.455 27.740 -1.155 0.000 2.493 322 C HN 0.913 nan 8.230 nan 0.000 0.575 323 D N 3.130 123.441 120.400 -0.148 0.000 2.513 323 D HA 0.153 4.793 4.640 -0.000 0.000 0.222 323 D C -0.131 176.141 176.300 -0.047 0.000 1.210 323 D CA 0.156 54.108 54.000 -0.080 0.000 0.825 323 D CB 0.122 40.890 40.800 -0.054 0.000 1.037 323 D HN 0.804 nan 8.370 nan 0.000 0.506 324 E N -0.252 119.943 120.200 -0.009 0.000 2.647 324 E HA 0.251 4.601 4.350 -0.000 0.000 0.320 324 E C -2.139 174.538 176.600 0.128 0.000 0.951 324 E CA -0.565 55.863 56.400 0.046 0.000 0.809 324 E CB 1.027 30.718 29.700 -0.014 0.000 1.295 324 E HN -0.014 nan 8.360 nan 0.000 0.407 325 F N 6.273 126.239 119.950 0.027 0.000 2.564 325 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 325 F C -1.219 174.640 175.800 0.098 0.000 1.458 325 F CA -0.558 57.472 58.000 0.050 0.000 1.117 325 F CB 0.323 39.349 39.000 0.044 0.000 1.383 325 F HN 0.522 nan 8.300 nan 0.000 0.571 326 Y N 3.705 123.948 120.300 -0.094 0.000 2.712 326 Y HA 0.376 4.926 4.550 -0.000 0.000 0.333 326 Y C -0.458 175.383 175.900 -0.099 0.000 1.225 326 Y CA -0.193 57.881 58.100 -0.043 0.000 1.499 326 Y CB 0.315 38.762 38.460 -0.022 0.000 1.288 326 Y HN 0.325 nan 8.280 nan 0.000 0.575 327 I N 3.957 124.162 120.570 -0.610 0.000 3.445 327 I HA 0.657 4.827 4.170 -0.000 0.000 0.303 327 I C 0.269 176.024 176.117 -0.603 0.000 1.129 327 I CA -0.818 60.139 61.300 -0.572 0.000 0.989 327 I CB 1.261 39.195 38.000 -0.109 0.000 1.314 327 I HN 0.795 nan 8.210 nan 0.000 0.488 328 K N 0.000 120.233 120.400 -0.278 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 328 K CB 0.000 32.504 32.500 0.006 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543