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 1ob2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKEKFERTKP HVNVGTIGHV DHGKTTLTAA ITTVLAKTYG GAARAFDQID DATA SEQUENCE NAPEEKARGI TINTSHVEYD TPTRHYAHVD CPGHADYVKN MITGAAQMDG DATA SEQUENCE AILVVAATDG PMPQTREHIL LGRQVGVPYI IVFLNKCDMV DDEELLELVE DATA SEQUENCE MEVRELLSQY DFPGDDTPIV RGSALKALEG DAEWEAKILE LAGFLDSYIP DATA SEQUENCE EPERAIDKPF LLPIEDVFSI SGRGTVVTGR VERGIIKVGE EVEIVGIKET DATA SEQUENCE QKSTCTGVEM FRKLLDEGRA GENVGVLLRG IKREEIERGQ VLAKPGTIKP DATA SEQUENCE HTKFESEVYI LSKDEGGRHT PFFKGYRPQF YFRTTDVTGT IELPEGVEMV DATA SEQUENCE MPGDNIKMVV TLIHPIAMDD GLRFAIREGG RTVGAGVVAK VLS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 K N 0.245 120.658 120.400 0.021 0.000 2.373 2 K HA 0.186 4.506 4.320 0.000 0.000 0.202 2 K C 0.865 177.483 176.600 0.031 0.000 1.025 2 K CA 0.024 56.324 56.287 0.022 0.000 1.115 2 K CB 0.487 32.996 32.500 0.016 0.000 0.858 2 K HN 0.745 nan 8.250 nan 0.000 0.525 3 E N 0.808 121.034 120.200 0.044 0.000 4.211 3 E HA -0.021 4.329 4.350 0.000 0.000 0.578 3 E C 0.612 177.246 176.600 0.057 0.000 0.293 3 E CA 0.992 57.424 56.400 0.053 0.000 3.768 3 E CB 0.418 30.164 29.700 0.076 0.000 2.346 3 E HN -0.006 nan 8.360 nan 0.000 0.307 4 K N -1.649 118.802 120.400 0.084 0.000 3.035 4 K HA 0.083 4.403 4.320 0.000 0.000 0.186 4 K C -0.793 175.906 176.600 0.164 0.000 1.903 4 K CA -0.020 56.318 56.287 0.084 0.000 1.445 4 K CB 0.713 33.232 32.500 0.033 0.000 2.187 4 K HN 0.388 nan 8.250 nan 0.000 0.619 5 F N 3.665 123.618 119.950 0.005 0.000 2.146 5 F HA -0.232 4.295 4.527 0.000 0.000 0.375 5 F C -0.957 174.829 175.800 -0.024 0.000 1.135 5 F CA 0.373 58.371 58.000 -0.004 0.000 1.259 5 F CB -0.204 38.802 39.000 0.010 0.000 1.902 5 F HN 0.037 nan 8.300 nan 0.000 0.753 6 E N 5.863 125.763 120.200 -0.499 0.000 2.175 6 E HA 0.426 4.776 4.350 0.000 0.000 0.278 6 E C 0.070 176.379 176.600 -0.484 0.000 0.969 6 E CA -1.267 54.943 56.400 -0.318 0.000 0.796 6 E CB 1.112 30.694 29.700 -0.197 0.000 1.104 6 E HN 0.369 nan 8.360 nan 0.000 0.395 7 R N 1.003 121.369 120.500 -0.224 0.000 2.756 7 R HA 0.277 4.617 4.340 0.000 0.000 0.264 7 R C -0.189 176.015 176.300 -0.159 0.000 1.026 7 R CA 0.327 56.339 56.100 -0.147 0.000 1.121 7 R CB 0.166 30.463 30.300 -0.006 0.000 0.999 7 R HN 0.471 nan 8.270 nan 0.000 0.449 8 T N 1.099 115.583 114.554 -0.117 0.000 3.401 8 T HA 0.267 4.617 4.350 0.000 0.000 0.405 8 T C -1.624 173.054 174.700 -0.037 0.000 1.688 8 T CA -1.322 60.730 62.100 -0.080 0.000 1.143 8 T CB 0.997 69.803 68.868 -0.104 0.000 1.526 8 T HN 0.671 nan 8.240 nan 0.000 0.472 9 K N 0.297 120.689 120.400 -0.013 0.000 2.985 9 K HA -0.129 4.191 4.320 0.000 0.000 0.599 9 K C -3.042 173.575 176.600 0.027 0.000 2.574 9 K CA -0.646 55.643 56.287 0.003 0.000 1.987 9 K CB -1.030 31.474 32.500 0.005 0.000 2.747 9 K HN 0.413 nan 8.250 nan 0.000 0.148 10 P HA 0.032 nan 4.420 nan 0.000 0.274 10 P C -0.939 176.409 177.300 0.079 0.000 1.246 10 P CA -0.205 62.922 63.100 0.045 0.000 0.795 10 P CB 0.403 32.112 31.700 0.016 0.000 1.006 11 H N 1.407 120.488 119.070 0.017 0.000 2.595 11 H HA 0.383 4.939 4.556 0.000 0.000 0.313 11 H C -1.496 173.821 175.328 -0.017 0.000 1.023 11 H CA -0.438 55.644 56.048 0.056 0.000 1.218 11 H CB 0.369 30.208 29.762 0.128 0.000 1.403 11 H HN 0.006 nan 8.280 nan 0.000 0.477 12 V N 6.333 126.064 119.914 -0.304 0.000 2.417 12 V HA 0.164 4.284 4.120 0.000 0.000 0.291 12 V C -0.637 175.288 176.094 -0.282 0.000 1.024 12 V CA -0.806 61.372 62.300 -0.203 0.000 0.861 12 V CB 1.466 33.126 31.823 -0.272 0.000 0.985 12 V HN 0.864 nan 8.190 nan 0.000 0.436 13 N N 4.789 123.488 118.700 -0.001 0.000 2.399 13 N HA 0.744 5.484 4.740 0.000 0.000 0.295 13 N C -0.719 174.848 175.510 0.095 0.000 1.048 13 N CA -0.593 52.492 53.050 0.058 0.000 0.886 13 N CB 2.423 41.040 38.487 0.217 0.000 1.185 13 N HN 0.424 nan 8.380 nan 0.000 0.487 14 V N -0.300 119.668 119.914 0.090 0.000 3.103 14 V HA 0.983 5.103 4.120 0.000 0.000 0.311 14 V C -0.475 175.520 176.094 -0.165 0.000 1.322 14 V CA -0.261 62.075 62.300 0.060 0.000 1.063 14 V CB 1.763 33.704 31.823 0.196 0.000 1.090 14 V HN 0.982 nan 8.190 nan 0.000 0.462 15 G N 0.343 108.994 108.800 -0.249 0.000 2.554 15 G HA2 0.609 4.569 3.960 0.000 0.000 0.306 15 G HA3 0.609 4.569 3.960 0.000 0.000 0.306 15 G C -0.895 173.845 174.900 -0.266 0.000 1.320 15 G CA 0.186 44.898 45.100 -0.646 0.000 0.800 15 G HN 1.354 nan 8.290 nan 0.000 0.481 16 T N -0.829 113.613 114.554 -0.186 0.000 2.786 16 T HA 0.705 5.055 4.350 0.000 0.000 0.283 16 T C 0.182 174.900 174.700 0.029 0.000 0.992 16 T CA -0.490 61.635 62.100 0.042 0.000 0.954 16 T CB 1.049 70.020 68.868 0.172 0.000 0.934 16 T HN 1.120 nan 8.240 nan 0.000 0.440 17 I N -0.541 120.072 120.570 0.072 0.000 3.516 17 I HA 1.001 5.171 4.170 0.000 0.000 0.297 17 I C 0.244 176.513 176.117 0.252 0.000 1.139 17 I CA -1.347 60.025 61.300 0.120 0.000 1.020 17 I CB 1.672 39.689 38.000 0.028 0.000 1.341 17 I HN 1.118 nan 8.210 nan 0.000 0.490 18 G N 0.254 109.355 108.800 0.503 0.000 2.392 18 G HA2 -0.005 3.955 3.960 0.000 0.000 0.677 18 G HA3 -0.005 3.955 3.960 0.000 0.000 0.677 18 G C -0.993 173.863 174.900 -0.073 0.000 1.334 18 G CA -0.557 44.665 45.100 0.204 0.000 0.961 18 G HN 1.144 nan 8.290 nan 0.000 0.616 19 H N -0.490 118.461 119.070 -0.198 0.000 2.935 19 H HA 0.291 4.847 4.556 0.000 0.000 0.376 19 H C 1.444 176.444 175.328 -0.547 0.000 1.307 19 H CA 1.206 57.026 56.048 -0.381 0.000 1.442 19 H CB 0.648 30.294 29.762 -0.194 0.000 1.427 19 H HN 0.530 nan 8.280 nan 0.000 0.615 20 V N 1.230 120.685 119.914 -0.764 0.000 3.697 20 V HA -0.115 4.005 4.120 0.000 0.000 0.285 20 V C 1.615 177.549 176.094 -0.267 0.000 1.041 20 V CA 0.531 62.585 62.300 -0.411 0.000 1.045 20 V CB -0.014 31.555 31.823 -0.423 0.000 1.227 20 V HN 1.097 nan 8.190 nan 0.000 0.448 21 D N 0.244 120.582 120.400 -0.103 0.000 3.004 21 D HA -0.284 4.356 4.640 0.000 0.000 0.205 21 D C 0.264 176.621 176.300 0.095 0.000 1.186 21 D CA 2.102 56.109 54.000 0.012 0.000 0.879 21 D CB -0.981 39.848 40.800 0.049 0.000 1.010 21 D HN 1.162 nan 8.370 nan 0.000 0.367 22 H N -3.207 115.925 119.070 0.103 0.000 2.448 22 H HA 0.636 5.192 4.556 0.000 0.000 0.237 22 H C 1.074 176.463 175.328 0.101 0.000 1.391 22 H CA -0.325 55.775 56.048 0.086 0.000 1.477 22 H CB 1.015 30.815 29.762 0.063 0.000 1.520 22 H HN 0.190 nan 8.280 nan 0.000 0.502 23 G N 2.124 111.051 108.800 0.211 0.000 3.405 23 G HA2 -0.367 3.593 3.960 0.000 0.000 0.246 23 G HA3 -0.367 3.593 3.960 0.000 0.000 0.246 23 G C 0.959 175.937 174.900 0.129 0.000 1.852 23 G CA -0.084 45.128 45.100 0.187 0.000 1.510 23 G HN 0.533 nan 8.290 nan 0.000 0.570 24 K N -0.579 119.891 120.400 0.118 0.000 2.342 24 K HA -0.350 3.970 4.320 0.000 0.000 0.205 24 K C 2.272 178.904 176.600 0.054 0.000 0.693 24 K CA 3.395 59.732 56.287 0.084 0.000 0.967 24 K CB -1.391 31.157 32.500 0.080 0.000 0.535 24 K HN 0.555 nan 8.250 nan 0.000 0.902 25 T N 0.094 114.672 114.554 0.041 0.000 2.869 25 T HA -0.174 4.176 4.350 0.000 0.000 0.270 25 T C 1.868 176.536 174.700 -0.052 0.000 1.082 25 T CA 1.940 64.007 62.100 -0.055 0.000 1.123 25 T CB -0.531 68.242 68.868 -0.159 0.000 0.856 25 T HN 0.675 nan 8.240 nan 0.000 0.499 26 T N 0.012 114.636 114.554 0.118 0.000 3.010 26 T HA 0.162 4.512 4.350 0.000 0.000 0.252 26 T C 1.882 176.605 174.700 0.038 0.000 1.047 26 T CA 0.090 62.300 62.100 0.183 0.000 1.140 26 T CB -0.492 68.523 68.868 0.246 0.000 0.885 26 T HN 0.178 nan 8.240 nan 0.000 0.464 27 L N 2.303 123.517 121.223 -0.014 0.000 2.079 27 L HA -0.025 4.316 4.340 0.000 0.000 0.210 27 L C 2.389 179.141 176.870 -0.197 0.000 1.081 27 L CA 1.951 56.708 54.840 -0.139 0.000 0.752 27 L CB -1.460 40.450 42.059 -0.247 0.000 0.896 27 L HN 0.262 nan 8.230 nan 0.000 0.433 28 T N 0.090 114.548 114.554 -0.160 0.000 2.622 28 T HA -0.235 4.115 4.350 0.000 0.000 0.266 28 T C 1.923 176.509 174.700 -0.190 0.000 1.047 28 T CA 1.807 63.760 62.100 -0.245 0.000 1.159 28 T CB -0.737 68.056 68.868 -0.126 0.000 0.863 28 T HN 0.574 nan 8.240 nan 0.000 0.422 29 A N 1.779 124.538 122.820 -0.102 0.000 1.873 29 A HA -0.025 4.296 4.320 0.000 0.000 0.218 29 A C 2.629 180.165 177.584 -0.080 0.000 1.193 29 A CA 2.465 54.468 52.037 -0.057 0.000 0.629 29 A CB -1.471 17.537 19.000 0.014 0.000 0.826 29 A HN 0.560 nan 8.150 nan 0.000 0.447 30 A N 0.189 122.960 122.820 -0.082 0.000 1.859 30 A HA -0.267 4.053 4.320 0.000 0.000 0.218 30 A C 2.074 179.559 177.584 -0.165 0.000 1.242 30 A CA 2.075 54.055 52.037 -0.095 0.000 0.661 30 A CB -1.153 17.791 19.000 -0.094 0.000 0.842 30 A HN 0.601 nan 8.150 nan 0.000 0.455 31 I N -0.074 120.332 120.570 -0.273 0.000 2.121 31 I HA -0.377 3.793 4.170 0.000 0.000 0.243 31 I C 2.875 178.753 176.117 -0.398 0.000 1.047 31 I CA 2.453 63.494 61.300 -0.432 0.000 1.308 31 I CB -1.061 36.520 38.000 -0.698 0.000 1.015 31 I HN 0.700 nan 8.210 nan 0.000 0.410 32 T N -1.709 112.680 114.554 -0.275 0.000 2.788 32 T HA -0.165 4.185 4.350 0.000 0.000 0.268 32 T C 1.762 176.418 174.700 -0.074 0.000 1.044 32 T CA 1.981 64.009 62.100 -0.120 0.000 1.139 32 T CB -0.881 67.978 68.868 -0.016 0.000 0.867 32 T HN 0.540 nan 8.240 nan 0.000 0.454 33 T N 0.311 114.822 114.554 -0.072 0.000 2.937 33 T HA 0.116 4.466 4.350 0.000 0.000 0.260 33 T C 2.014 176.683 174.700 -0.052 0.000 1.051 33 T CA 0.771 62.847 62.100 -0.040 0.000 1.141 33 T CB -0.809 68.046 68.868 -0.021 0.000 0.879 33 T HN 0.267 nan 8.240 nan 0.000 0.459 34 V N 2.205 122.070 119.914 -0.082 0.000 2.214 34 V HA -0.129 3.991 4.120 0.000 0.000 0.244 34 V C 2.582 178.618 176.094 -0.097 0.000 1.045 34 V CA 1.551 63.798 62.300 -0.088 0.000 0.993 34 V CB -1.027 30.730 31.823 -0.110 0.000 0.633 34 V HN 0.305 nan 8.190 nan 0.000 0.449 35 L N 0.683 121.838 121.223 -0.113 0.000 2.270 35 L HA -0.156 4.184 4.340 0.000 0.000 0.217 35 L C 2.166 179.045 176.870 0.016 0.000 1.107 35 L CA 1.916 56.731 54.840 -0.042 0.000 0.772 35 L CB -1.218 40.839 42.059 -0.005 0.000 0.902 35 L HN 0.373 nan 8.230 nan 0.000 0.439 36 A N -1.898 120.919 122.820 -0.005 0.000 2.236 36 A HA -0.009 4.311 4.320 0.000 0.000 0.214 36 A C 2.000 179.589 177.584 0.009 0.000 1.287 36 A CA 0.867 52.916 52.037 0.020 0.000 0.909 36 A CB -0.318 18.690 19.000 0.012 0.000 0.839 36 A HN 0.248 nan 8.150 nan 0.000 0.486 37 K N -2.390 118.002 120.400 -0.013 0.000 3.164 37 K HA -0.009 4.311 4.320 0.000 0.000 0.214 37 K C 1.588 178.144 176.600 -0.073 0.000 1.957 37 K CA 1.469 57.739 56.287 -0.029 0.000 1.446 37 K CB -0.553 31.924 32.500 -0.039 0.000 2.272 37 K HN 0.431 nan 8.250 nan 0.000 0.592 38 T N -0.760 113.688 114.554 -0.176 0.000 3.219 38 T HA -0.011 4.339 4.350 0.000 0.000 0.264 38 T C 0.870 175.232 174.700 -0.563 0.000 1.178 38 T CA 0.934 62.806 62.100 -0.380 0.000 1.057 38 T CB -0.389 68.160 68.868 -0.532 0.000 0.919 38 T HN 0.359 nan 8.240 nan 0.000 0.545 39 Y N -1.051 119.254 120.300 0.009 0.000 3.147 39 Y HA 0.314 4.864 4.550 0.000 0.000 0.322 39 Y C 1.356 177.270 175.900 0.024 0.000 0.956 39 Y CA -0.637 57.476 58.100 0.022 0.000 1.205 39 Y CB 0.154 38.634 38.460 0.033 0.000 1.401 39 Y HN 0.282 nan 8.280 nan 0.000 0.565 40 G N 1.831 110.710 108.800 0.132 0.000 2.369 40 G HA2 -0.195 3.765 3.960 0.000 0.000 0.286 40 G HA3 -0.195 3.765 3.960 0.000 0.000 0.286 40 G C 0.837 175.789 174.900 0.086 0.000 0.938 40 G CA 0.579 45.730 45.100 0.085 0.000 1.271 40 G HN 0.652 nan 8.290 nan 0.000 0.488 41 G N 0.175 109.030 108.800 0.091 0.000 2.672 41 G HA2 0.742 4.702 3.960 0.000 0.000 0.200 41 G HA3 0.742 4.702 3.960 0.000 0.000 0.200 41 G C 0.501 175.435 174.900 0.057 0.000 1.819 41 G CA 1.081 46.231 45.100 0.083 0.000 0.902 41 G HN 2.094 nan 8.290 nan 0.000 0.512 42 A N -1.598 121.252 122.820 0.050 0.000 2.294 42 A HA 0.663 4.983 4.320 0.000 0.000 0.309 42 A C -0.312 177.293 177.584 0.035 0.000 1.002 42 A CA 0.312 52.372 52.037 0.039 0.000 1.043 42 A CB 0.078 19.102 19.000 0.040 0.000 1.358 42 A HN 1.624 nan 8.150 nan 0.000 0.361 43 A N 2.626 125.462 122.820 0.027 0.000 2.242 43 A HA 1.016 5.336 4.320 0.000 0.000 0.304 43 A C 0.435 178.034 177.584 0.026 0.000 1.100 43 A CA -0.380 51.670 52.037 0.021 0.000 0.860 43 A CB 0.711 19.715 19.000 0.006 0.000 1.168 43 A HN 1.405 nan 8.150 nan 0.000 0.503 44 R N -1.035 119.479 120.500 0.024 0.000 2.764 44 R HA 0.772 5.112 4.340 0.000 0.000 0.270 44 R C -0.620 175.698 176.300 0.030 0.000 1.014 44 R CA -0.357 55.761 56.100 0.030 0.000 0.904 44 R CB 1.557 31.879 30.300 0.037 0.000 1.236 44 R HN 0.917 nan 8.270 nan 0.000 0.466 45 A N 0.666 123.514 122.820 0.045 0.000 2.284 45 A HA 0.510 4.830 4.320 0.000 0.000 0.317 45 A C 0.201 177.844 177.584 0.098 0.000 1.120 45 A CA -0.850 51.233 52.037 0.076 0.000 0.900 45 A CB 0.335 19.390 19.000 0.091 0.000 1.319 45 A HN 0.744 nan 8.150 nan 0.000 0.494 46 F N -0.037 119.918 119.950 0.009 0.000 2.025 46 F HA -0.258 4.269 4.527 0.000 0.000 0.297 46 F C 1.865 177.677 175.800 0.020 0.000 1.132 46 F CA 2.859 60.867 58.000 0.013 0.000 1.191 46 F CB -0.194 38.812 39.000 0.009 0.000 0.963 46 F HN 0.770 nan 8.300 nan 0.000 0.481 47 D N -0.411 120.199 120.400 0.350 0.000 2.244 47 D HA -0.273 4.367 4.640 0.000 0.000 0.197 47 D C 2.080 178.446 176.300 0.110 0.000 1.006 47 D CA 1.839 55.967 54.000 0.213 0.000 0.888 47 D CB -0.158 40.723 40.800 0.136 0.000 0.912 47 D HN 0.520 nan 8.370 nan 0.000 0.452 48 Q N -1.128 118.713 119.800 0.069 0.000 2.339 48 Q HA 0.124 4.464 4.340 0.000 0.000 0.205 48 Q C 2.194 178.189 176.000 -0.008 0.000 0.925 48 Q CA 0.272 56.095 55.803 0.033 0.000 0.898 48 Q CB 0.515 29.275 28.738 0.038 0.000 1.013 48 Q HN 0.388 nan 8.270 nan 0.000 0.504 49 I N 0.545 121.068 120.570 -0.077 0.000 2.235 49 I HA -0.121 4.049 4.170 0.000 0.000 0.241 49 I C 0.432 176.450 176.117 -0.165 0.000 1.085 49 I CA 0.762 61.981 61.300 -0.134 0.000 1.378 49 I CB 0.072 37.937 38.000 -0.224 0.000 1.076 49 I HN -0.009 nan 8.210 nan 0.000 0.415 50 D N 1.798 122.039 120.400 -0.265 0.000 3.134 50 D HA 0.012 4.652 4.640 0.000 0.000 0.248 50 D C 1.212 177.507 176.300 -0.008 0.000 1.273 50 D CA -0.026 53.884 54.000 -0.150 0.000 0.904 50 D CB -0.304 40.386 40.800 -0.183 0.000 1.089 50 D HN 0.341 nan 8.370 nan 0.000 0.478 51 N N 0.427 119.126 118.700 -0.003 0.000 2.205 51 N HA -0.192 4.548 4.740 0.000 0.000 0.186 51 N C 0.726 176.258 175.510 0.037 0.000 1.015 51 N CA 0.318 53.387 53.050 0.031 0.000 0.862 51 N CB -0.414 38.090 38.487 0.028 0.000 0.986 51 N HN 0.116 nan 8.380 nan 0.000 0.429 52 A N 2.449 125.285 122.820 0.026 0.000 2.546 52 A HA 0.162 4.482 4.320 0.000 0.000 0.243 52 A C -0.759 176.847 177.584 0.037 0.000 1.063 52 A CA -0.955 51.096 52.037 0.024 0.000 0.757 52 A CB 0.186 19.188 19.000 0.003 0.000 0.991 52 A HN 0.216 nan 8.150 nan 0.000 0.503 53 P HA -0.235 nan 4.420 nan 0.000 0.215 53 P C 1.141 178.467 177.300 0.042 0.000 1.157 53 P CA 1.614 64.738 63.100 0.040 0.000 0.868 53 P CB 0.148 31.867 31.700 0.031 0.000 0.788 54 E N 0.253 120.472 120.200 0.032 0.000 2.160 54 E HA -0.203 4.147 4.350 0.000 0.000 0.195 54 E C 1.947 178.580 176.600 0.055 0.000 0.991 54 E CA 1.037 57.459 56.400 0.037 0.000 0.810 54 E CB -0.148 29.566 29.700 0.023 0.000 0.742 54 E HN 0.362 nan 8.360 nan 0.000 0.466 55 E N 0.031 120.264 120.200 0.054 0.000 2.208 55 E HA -0.140 4.210 4.350 0.000 0.000 0.193 55 E C 1.984 178.657 176.600 0.122 0.000 0.988 55 E CA 0.685 57.135 56.400 0.084 0.000 0.828 55 E CB 0.096 29.832 29.700 0.060 0.000 0.763 55 E HN 0.174 nan 8.360 nan 0.000 0.478 56 K N 0.521 120.983 120.400 0.104 0.000 2.076 56 K HA 0.004 4.324 4.320 0.000 0.000 0.204 56 K C 2.137 178.784 176.600 0.078 0.000 1.051 56 K CA 0.963 57.316 56.287 0.110 0.000 0.949 56 K CB 0.032 32.586 32.500 0.090 0.000 0.726 56 K HN 0.010 nan 8.250 nan 0.000 0.443 57 A N 1.256 124.114 122.820 0.064 0.000 1.930 57 A HA -0.048 4.272 4.320 0.000 0.000 0.215 57 A C 1.892 179.511 177.584 0.058 0.000 1.176 57 A CA 0.850 52.918 52.037 0.051 0.000 0.632 57 A CB -0.107 18.919 19.000 0.043 0.000 0.819 57 A HN 0.131 nan 8.150 nan 0.000 0.445 58 R N -1.071 119.474 120.500 0.074 0.000 2.246 58 R HA 0.138 4.478 4.340 0.000 0.000 0.199 58 R C 0.990 177.350 176.300 0.100 0.000 0.984 58 R CA 0.502 56.655 56.100 0.088 0.000 1.015 58 R CB -0.173 30.192 30.300 0.107 0.000 0.930 58 R HN 0.613 nan 8.270 nan 0.000 0.475 59 G N 2.080 110.945 108.800 0.109 0.000 2.372 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.297 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.297 59 G C 0.203 175.196 174.900 0.155 0.000 1.005 59 G CA 0.285 45.462 45.100 0.127 0.000 1.173 59 G HN 0.361 nan 8.290 nan 0.000 0.511 60 I N -0.867 119.809 120.570 0.177 0.000 4.661 60 I HA 0.212 4.382 4.170 0.000 0.000 0.372 60 I C 0.712 176.935 176.117 0.176 0.000 1.209 60 I CA 0.974 62.385 61.300 0.185 0.000 1.313 60 I CB 0.400 38.537 38.000 0.229 0.000 1.949 60 I HN 0.569 nan 8.210 nan 0.000 0.651 61 T N 0.955 115.584 114.554 0.126 0.000 0.915 61 T HA -0.145 4.205 4.350 0.000 0.000 0.734 61 T C 0.952 175.681 174.700 0.047 0.000 0.985 61 T CA 1.199 63.333 62.100 0.056 0.000 3.878 61 T CB -0.726 68.167 68.868 0.041 0.000 2.195 61 T HN 0.281 nan 8.240 nan 0.000 0.387 62 I N 2.090 122.601 120.570 -0.098 0.000 3.194 62 I HA 0.125 4.295 4.170 0.000 0.000 0.271 62 I C 1.196 177.074 176.117 -0.398 0.000 1.150 62 I CA 0.241 61.291 61.300 -0.417 0.000 1.440 62 I CB 0.135 37.831 38.000 -0.506 0.000 1.276 62 I HN 0.717 nan 8.210 nan 0.000 0.457 63 N N 0.659 119.225 118.700 -0.223 0.000 2.361 63 N HA 0.341 5.081 4.740 0.000 0.000 0.302 63 N C -0.075 175.378 175.510 -0.096 0.000 1.074 63 N CA -0.662 52.295 53.050 -0.155 0.000 0.850 63 N CB 1.159 39.573 38.487 -0.122 0.000 1.228 63 N HN 0.005 nan 8.380 nan 0.000 0.491 64 T N -0.502 113.998 114.554 -0.090 0.000 2.855 64 T HA 0.289 4.639 4.350 0.000 0.000 0.322 64 T C 0.138 174.770 174.700 -0.113 0.000 1.088 64 T CA -0.467 61.564 62.100 -0.115 0.000 1.104 64 T CB 0.261 69.033 68.868 -0.160 0.000 0.996 64 T HN 0.738 nan 8.240 nan 0.000 0.549 65 S N 0.614 116.232 115.700 -0.136 0.000 2.540 65 S HA 0.507 4.977 4.470 0.000 0.000 0.275 65 S C -1.297 173.244 174.600 -0.098 0.000 1.123 65 S CA -1.146 57.021 58.200 -0.055 0.000 0.907 65 S CB 0.856 64.055 63.200 -0.002 0.000 1.081 65 S HN 0.892 nan 8.310 nan 0.000 0.476 66 H N 0.017 119.135 119.070 0.081 0.000 2.481 66 H HA 0.829 5.385 4.556 0.000 0.000 0.339 66 H C -0.354 175.117 175.328 0.238 0.000 1.131 66 H CA -0.530 55.597 56.048 0.131 0.000 1.301 66 H CB 1.497 31.282 29.762 0.038 0.000 1.476 66 H HN 0.555 nan 8.280 nan 0.000 0.529 67 V N 1.477 121.669 119.914 0.464 0.000 3.048 67 V HA 0.287 4.407 4.120 0.000 0.000 0.303 67 V C -1.210 175.031 176.094 0.244 0.000 1.214 67 V CA -0.712 61.805 62.300 0.362 0.000 0.984 67 V CB 2.128 34.085 31.823 0.223 0.000 1.054 67 V HN 1.015 nan 8.190 nan 0.000 0.430 68 E N 4.783 124.905 120.200 -0.130 0.000 2.299 68 E HA 0.802 5.152 4.350 0.000 0.000 0.265 68 E C -1.987 174.473 176.600 -0.233 0.000 0.911 68 E CA -0.603 55.439 56.400 -0.596 0.000 0.789 68 E CB 2.587 31.272 29.700 -1.692 0.000 1.246 68 E HN 0.820 nan 8.360 nan 0.000 0.427 69 Y N -0.837 119.317 120.300 -0.244 0.000 2.565 69 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 69 Y C -1.697 174.163 175.900 -0.067 0.000 1.150 69 Y CA -1.384 56.644 58.100 -0.120 0.000 1.055 69 Y CB 1.096 39.503 38.460 -0.088 0.000 1.337 69 Y HN 0.359 nan 8.280 nan 0.000 0.457 70 D N 1.560 122.119 120.400 0.264 0.000 2.192 70 D HA 0.424 5.064 4.640 0.000 0.000 0.246 70 D C -0.580 175.843 176.300 0.204 0.000 1.042 70 D CA -0.007 54.129 54.000 0.227 0.000 0.847 70 D CB 2.724 43.621 40.800 0.162 0.000 1.186 70 D HN 0.746 nan 8.370 nan 0.000 0.461 71 T N 0.744 115.399 114.554 0.169 0.000 2.864 71 T HA 0.431 4.781 4.350 0.000 0.000 0.276 71 T C -1.759 172.776 174.700 -0.274 0.000 1.006 71 T CA -1.458 60.574 62.100 -0.113 0.000 0.970 71 T CB 1.318 70.315 68.868 0.215 0.000 1.420 71 T HN 0.202 nan 8.240 nan 0.000 0.601 72 P HA 0.160 nan 4.420 nan 0.000 0.244 72 P C 0.900 178.150 177.300 -0.084 0.000 1.191 72 P CA 0.686 63.648 63.100 -0.230 0.000 0.829 72 P CB 0.294 31.837 31.700 -0.263 0.000 1.008 73 T N -2.235 112.292 114.554 -0.045 0.000 3.044 73 T HA 0.263 4.613 4.350 0.000 0.000 0.260 73 T C 0.606 175.304 174.700 -0.004 0.000 1.019 73 T CA -0.266 61.829 62.100 -0.009 0.000 0.921 73 T CB 0.144 69.016 68.868 0.007 0.000 1.053 73 T HN -0.152 nan 8.240 nan 0.000 0.533 74 R N 0.058 120.555 120.500 -0.004 0.000 2.766 74 R HA 0.452 4.792 4.340 0.000 0.000 0.270 74 R C -1.884 174.337 176.300 -0.131 0.000 1.035 74 R CA -0.727 55.303 56.100 -0.116 0.000 0.911 74 R CB 0.602 30.724 30.300 -0.297 0.000 1.243 74 R HN 0.371 nan 8.270 nan 0.000 0.460 75 H N -0.102 118.722 119.070 -0.411 0.000 2.495 75 H HA 0.572 5.128 4.556 0.000 0.000 0.348 75 H C -1.289 173.613 175.328 -0.711 0.000 1.113 75 H CA -0.315 55.540 56.048 -0.321 0.000 1.195 75 H CB 0.898 30.605 29.762 -0.092 0.000 1.521 75 H HN 0.412 nan 8.280 nan 0.000 0.509 76 Y N 2.245 122.036 120.300 -0.847 0.000 2.376 76 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 76 Y C -0.357 175.066 175.900 -0.795 0.000 0.965 76 Y CA -0.907 56.727 58.100 -0.775 0.000 1.078 76 Y CB 2.018 39.988 38.460 -0.817 0.000 1.193 76 Y HN 0.792 nan 8.280 nan 0.000 0.452 77 A N 2.900 125.557 122.820 -0.273 0.000 2.273 77 A HA 0.502 4.822 4.320 0.000 0.000 0.315 77 A C -1.590 176.062 177.584 0.113 0.000 1.256 77 A CA -0.514 51.607 52.037 0.140 0.000 0.851 77 A CB -0.010 19.200 19.000 0.349 0.000 1.172 77 A HN 0.889 nan 8.150 nan 0.000 0.508 78 H N 1.324 120.412 119.070 0.031 0.000 2.466 78 H HA 0.615 5.171 4.556 0.000 0.000 0.338 78 H C -1.119 174.255 175.328 0.077 0.000 1.091 78 H CA -0.313 55.754 56.048 0.032 0.000 1.207 78 H CB 1.588 31.367 29.762 0.028 0.000 1.466 78 H HN 0.489 nan 8.280 nan 0.000 0.493 79 V N 4.967 124.692 119.914 -0.314 0.000 2.448 79 V HA 0.200 4.320 4.120 0.000 0.000 0.295 79 V C -0.909 175.037 176.094 -0.246 0.000 1.025 79 V CA -0.695 61.457 62.300 -0.246 0.000 0.859 79 V CB 1.615 33.273 31.823 -0.276 0.000 0.988 79 V HN 0.927 nan 8.190 nan 0.000 0.431 80 D N 5.440 125.797 120.400 -0.072 0.000 2.313 80 D HA 0.385 5.025 4.640 0.000 0.000 0.239 80 D C -0.217 176.049 176.300 -0.057 0.000 1.142 80 D CA 0.064 54.059 54.000 -0.007 0.000 0.847 80 D CB 0.775 41.597 40.800 0.036 0.000 1.082 80 D HN 0.644 nan 8.370 nan 0.000 0.480 81 C N 5.301 124.576 119.300 -0.043 0.000 2.362 81 C HA 0.627 5.087 4.460 0.000 0.000 0.363 81 C C -2.059 172.950 174.990 0.031 0.000 1.220 81 C CA -1.201 57.796 59.018 -0.035 0.000 2.379 81 C CB 1.295 28.988 27.740 -0.079 0.000 2.351 81 C HN 0.577 nan 8.230 nan 0.000 0.582 82 P HA 0.263 nan 4.420 nan 0.000 0.300 82 P C 0.054 177.482 177.300 0.213 0.000 1.326 82 P CA 0.102 63.286 63.100 0.140 0.000 0.844 82 P CB 1.373 33.177 31.700 0.174 0.000 0.992 83 G N 1.803 110.691 108.800 0.146 0.000 2.551 83 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 83 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 83 G C 0.738 175.602 174.900 -0.061 0.000 1.137 83 G CA 0.294 45.411 45.100 0.029 0.000 0.798 83 G HN 0.601 nan 8.290 nan 0.000 0.536 84 H N 1.019 120.065 119.070 -0.039 0.000 3.064 84 H HA 0.164 4.720 4.556 0.000 0.000 0.329 84 H C 1.712 176.948 175.328 -0.153 0.000 1.020 84 H CA 0.272 56.251 56.048 -0.115 0.000 1.402 84 H CB 1.268 30.985 29.762 -0.075 0.000 1.379 84 H HN 0.098 nan 8.280 nan 0.000 0.594 85 A N 4.339 127.249 122.820 0.151 0.000 1.940 85 A HA -0.201 4.120 4.320 0.000 0.000 0.219 85 A C 2.042 179.583 177.584 -0.071 0.000 1.176 85 A CA 1.773 53.825 52.037 0.025 0.000 0.631 85 A CB -0.205 18.799 19.000 0.008 0.000 0.814 85 A HN 0.772 nan 8.150 nan 0.000 0.446 86 D N -1.785 118.445 120.400 -0.283 0.000 2.263 86 D HA -0.120 4.520 4.640 0.000 0.000 0.208 86 D C 0.710 176.702 176.300 -0.512 0.000 0.971 86 D CA 1.192 54.848 54.000 -0.573 0.000 0.867 86 D CB -0.185 39.972 40.800 -1.072 0.000 0.929 86 D HN 0.657 nan 8.370 nan 0.000 0.492 87 Y N -0.742 119.560 120.300 0.003 0.000 2.467 87 Y HA 0.153 4.703 4.550 0.000 0.000 0.250 87 Y C 2.021 177.942 175.900 0.035 0.000 1.155 87 Y CA -0.585 57.523 58.100 0.013 0.000 1.249 87 Y CB -0.715 37.750 38.460 0.009 0.000 1.146 87 Y HN -0.138 nan 8.280 nan 0.000 0.524 88 V N -0.974 119.028 119.914 0.147 0.000 2.311 88 V HA -0.377 3.744 4.120 0.000 0.000 0.256 88 V C 2.195 178.337 176.094 0.079 0.000 1.077 88 V CA 2.018 64.385 62.300 0.113 0.000 1.067 88 V CB -0.434 31.441 31.823 0.087 0.000 0.659 88 V HN 0.233 nan 8.190 nan 0.000 0.451 89 K N 0.303 120.764 120.400 0.102 0.000 2.113 89 K HA -0.215 4.105 4.320 0.000 0.000 0.208 89 K C 2.251 178.908 176.600 0.095 0.000 1.047 89 K CA 1.715 58.071 56.287 0.115 0.000 0.928 89 K CB -0.655 31.924 32.500 0.132 0.000 0.716 89 K HN 0.617 nan 8.250 nan 0.000 0.446 90 N N 1.228 119.986 118.700 0.098 0.000 2.142 90 N HA -0.136 4.604 4.740 0.000 0.000 0.186 90 N C 1.825 177.344 175.510 0.015 0.000 1.023 90 N CA 1.565 54.646 53.050 0.051 0.000 0.852 90 N CB -0.001 38.511 38.487 0.041 0.000 0.998 90 N HN 0.228 nan 8.380 nan 0.000 0.424 91 M N -0.576 119.029 119.600 0.008 0.000 2.287 91 M HA 0.143 4.623 4.480 0.000 0.000 0.266 91 M C 1.887 178.141 176.300 -0.076 0.000 1.079 91 M CA 1.137 56.398 55.300 -0.064 0.000 1.146 91 M CB -0.900 31.620 32.600 -0.134 0.000 1.374 91 M HN -0.060 nan 8.290 nan 0.000 0.435 92 I N 0.988 121.529 120.570 -0.048 0.000 2.113 92 I HA -0.366 3.804 4.170 0.000 0.000 0.242 92 I C 2.010 178.122 176.117 -0.009 0.000 1.057 92 I CA 2.231 63.506 61.300 -0.041 0.000 1.314 92 I CB -0.838 37.156 38.000 -0.009 0.000 1.022 92 I HN 0.463 nan 8.210 nan 0.000 0.408 93 T N 0.098 114.667 114.554 0.026 0.000 2.746 93 T HA -0.126 4.224 4.350 0.000 0.000 0.267 93 T C 1.811 176.517 174.700 0.010 0.000 1.039 93 T CA 1.406 63.529 62.100 0.038 0.000 1.142 93 T CB -0.748 68.148 68.868 0.046 0.000 0.866 93 T HN 0.600 nan 8.240 nan 0.000 0.444 94 G N 0.940 109.728 108.800 -0.020 0.000 2.408 94 G HA2 0.014 3.974 3.960 0.000 0.000 0.217 94 G HA3 0.014 3.974 3.960 0.000 0.000 0.217 94 G C 1.780 176.653 174.900 -0.044 0.000 1.150 94 G CA 0.815 45.889 45.100 -0.043 0.000 0.776 94 G HN 0.586 nan 8.290 nan 0.000 0.542 95 A N 1.154 123.940 122.820 -0.057 0.000 1.898 95 A HA 0.426 4.746 4.320 0.000 0.000 0.214 95 A C 2.780 180.354 177.584 -0.017 0.000 1.183 95 A CA 1.749 53.755 52.037 -0.051 0.000 0.622 95 A CB -0.760 18.190 19.000 -0.083 0.000 0.824 95 A HN 0.813 nan 8.150 nan 0.000 0.444 96 A N 0.118 122.933 122.820 -0.008 0.000 2.104 96 A HA -0.209 4.111 4.320 0.000 0.000 0.223 96 A C 1.771 179.367 177.584 0.020 0.000 1.164 96 A CA 1.997 54.040 52.037 0.010 0.000 0.659 96 A CB -0.497 18.520 19.000 0.027 0.000 0.808 96 A HN 0.770 nan 8.150 nan 0.000 0.465 97 Q N -1.344 118.470 119.800 0.023 0.000 2.186 97 Q HA 0.568 4.908 4.340 0.000 0.000 0.241 97 Q C -0.162 175.863 176.000 0.040 0.000 0.849 97 Q CA -0.092 55.731 55.803 0.033 0.000 1.053 97 Q CB -0.083 28.679 28.738 0.040 0.000 1.146 97 Q HN 0.541 nan 8.270 nan 0.000 0.475 98 M N 0.617 120.236 119.600 0.032 0.000 2.264 98 M HA 0.274 4.754 4.480 0.000 0.000 0.352 98 M C -0.043 176.293 176.300 0.060 0.000 1.173 98 M CA -0.489 54.835 55.300 0.041 0.000 1.075 98 M CB 1.334 33.946 32.600 0.020 0.000 1.621 98 M HN 0.118 nan 8.290 nan 0.000 0.457 99 D N 1.734 122.184 120.400 0.083 0.000 2.234 99 D HA 0.125 4.765 4.640 0.000 0.000 0.205 99 D C 0.651 177.036 176.300 0.142 0.000 0.962 99 D CA 0.821 54.884 54.000 0.104 0.000 0.855 99 D CB 0.628 41.493 40.800 0.109 0.000 0.951 99 D HN 0.828 nan 8.370 nan 0.000 0.500 100 G N -0.927 107.957 108.800 0.141 0.000 2.632 100 G HA2 0.565 4.525 3.960 0.000 0.000 0.292 100 G HA3 0.565 4.525 3.960 0.000 0.000 0.292 100 G C -1.870 173.119 174.900 0.148 0.000 1.465 100 G CA -0.085 45.122 45.100 0.178 0.000 0.824 100 G HN 0.136 nan 8.290 nan 0.000 0.509 101 A N 0.615 123.536 122.820 0.169 0.000 2.398 101 A HA 0.756 5.076 4.320 0.000 0.000 0.301 101 A C -0.447 177.240 177.584 0.172 0.000 1.041 101 A CA -0.621 51.498 52.037 0.136 0.000 0.711 101 A CB 0.981 20.043 19.000 0.104 0.000 1.240 101 A HN 0.764 nan 8.150 nan 0.000 0.420 102 I N 2.967 123.626 120.570 0.149 0.000 2.363 102 I HA 0.130 4.300 4.170 0.000 0.000 0.292 102 I C -0.245 175.966 176.117 0.157 0.000 1.075 102 I CA -0.364 61.036 61.300 0.166 0.000 1.333 102 I CB 0.933 39.015 38.000 0.137 0.000 1.415 102 I HN 0.553 nan 8.210 nan 0.000 0.502 103 L N 9.379 130.712 121.223 0.184 0.000 2.302 103 L HA 0.340 4.680 4.340 0.000 0.000 0.285 103 L C -0.301 176.696 176.870 0.212 0.000 1.090 103 L CA -0.080 54.865 54.840 0.175 0.000 0.866 103 L CB 1.005 43.155 42.059 0.152 0.000 1.244 103 L HN 0.406 nan 8.230 nan 0.000 0.435 104 V N 6.922 126.969 119.914 0.221 0.000 2.508 104 V HA 0.474 4.594 4.120 0.000 0.000 0.281 104 V C -0.438 175.839 176.094 0.305 0.000 1.041 104 V CA 0.012 62.487 62.300 0.291 0.000 1.016 104 V CB 1.279 33.254 31.823 0.254 0.000 0.984 104 V HN 0.566 nan 8.190 nan 0.000 0.478 105 V N 6.917 126.982 119.914 0.251 0.000 2.577 105 V HA 0.660 4.780 4.120 0.000 0.000 0.303 105 V C 0.339 176.399 176.094 -0.055 0.000 1.042 105 V CA -0.421 61.953 62.300 0.122 0.000 0.872 105 V CB 1.634 33.495 31.823 0.063 0.000 0.998 105 V HN 1.135 nan 8.190 nan 0.000 0.423 106 A N 3.319 125.919 122.820 -0.366 0.000 2.450 106 A HA 0.655 4.975 4.320 0.000 0.000 0.255 106 A C 1.475 178.909 177.584 -0.249 0.000 1.096 106 A CA 0.457 52.304 52.037 -0.317 0.000 0.778 106 A CB 0.719 19.450 19.000 -0.448 0.000 1.031 106 A HN 1.455 nan 8.150 nan 0.000 0.494 107 A N 2.610 125.332 122.820 -0.164 0.000 1.883 107 A HA -0.136 4.184 4.320 0.000 0.000 0.217 107 A C 2.403 179.914 177.584 -0.121 0.000 1.186 107 A CA 2.815 54.775 52.037 -0.128 0.000 0.624 107 A CB -1.592 17.344 19.000 -0.107 0.000 0.822 107 A HN 1.472 nan 8.150 nan 0.000 0.444 108 T N -1.061 113.419 114.554 -0.122 0.000 2.555 108 T HA -0.245 4.105 4.350 0.000 0.000 0.264 108 T C 1.395 176.027 174.700 -0.113 0.000 1.083 108 T CA 2.078 64.118 62.100 -0.102 0.000 1.179 108 T CB -0.840 67.976 68.868 -0.088 0.000 0.863 108 T HN 0.415 nan 8.240 nan 0.000 0.412 109 D N 1.330 121.636 120.400 -0.156 0.000 2.110 109 D HA 0.385 5.025 4.640 0.000 0.000 0.202 109 D C 1.540 177.746 176.300 -0.156 0.000 0.975 109 D CA 1.519 55.427 54.000 -0.152 0.000 0.839 109 D CB -0.881 39.813 40.800 -0.176 0.000 0.996 109 D HN 0.919 nan 8.370 nan 0.000 0.464 110 G N -0.070 108.603 108.800 -0.211 0.000 2.587 110 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 110 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 110 G C -2.471 172.351 174.900 -0.130 0.000 1.327 110 G CA -0.895 44.115 45.100 -0.150 0.000 0.898 110 G HN 0.067 nan 8.290 nan 0.000 0.551 111 P HA 0.301 nan 4.420 nan 0.000 0.260 111 P C 0.152 177.418 177.300 -0.056 0.000 1.172 111 P CA 0.709 63.794 63.100 -0.026 0.000 0.760 111 P CB 0.292 31.993 31.700 0.001 0.000 0.773 112 M N 4.899 124.468 119.600 -0.052 0.000 2.719 112 M HA 0.326 4.806 4.480 0.000 0.000 0.291 112 M C -1.784 174.553 176.300 0.062 0.000 1.264 112 M CA -2.546 52.677 55.300 -0.129 0.000 0.811 112 M CB 0.940 33.147 32.600 -0.655 0.000 1.756 112 M HN 0.001 nan 8.290 nan 0.000 0.464 113 P HA -0.188 nan 4.420 nan 0.000 0.211 113 P C 1.037 178.406 177.300 0.115 0.000 1.181 113 P CA 1.671 64.847 63.100 0.127 0.000 0.929 113 P CB 0.102 31.874 31.700 0.120 0.000 0.789 114 Q N -1.221 118.673 119.800 0.158 0.000 2.443 114 Q HA -0.103 4.237 4.340 0.000 0.000 0.213 114 Q C 1.967 177.813 176.000 -0.256 0.000 0.982 114 Q CA 1.426 57.080 55.803 -0.248 0.000 0.894 114 Q CB -1.595 26.689 28.738 -0.756 0.000 0.947 114 Q HN 0.327 nan 8.270 nan 0.000 0.480 115 T N 0.016 114.590 114.554 0.034 0.000 2.894 115 T HA 0.019 4.369 4.350 0.000 0.000 0.258 115 T C 1.808 176.488 174.700 -0.032 0.000 1.043 115 T CA 0.525 62.639 62.100 0.022 0.000 1.141 115 T CB 0.155 69.091 68.868 0.113 0.000 0.873 115 T HN 0.285 nan 8.240 nan 0.000 0.449 116 R N 1.224 121.714 120.500 -0.017 0.000 2.070 116 R HA -0.042 4.298 4.340 0.000 0.000 0.233 116 R C 2.508 178.699 176.300 -0.181 0.000 1.137 116 R CA 1.242 57.298 56.100 -0.074 0.000 0.945 116 R CB -0.312 30.030 30.300 0.071 0.000 0.845 116 R HN 0.445 nan 8.270 nan 0.000 0.430 117 E N 0.526 120.677 120.200 -0.082 0.000 2.086 117 E HA -0.272 4.078 4.350 0.000 0.000 0.205 117 E C 2.018 178.615 176.600 -0.005 0.000 1.027 117 E CA 1.722 58.093 56.400 -0.048 0.000 0.830 117 E CB -0.512 29.177 29.700 -0.017 0.000 0.751 117 E HN 0.643 nan 8.360 nan 0.000 0.456 118 H N 0.205 119.195 119.070 -0.133 0.000 2.321 118 H HA -0.034 4.522 4.556 0.000 0.000 0.300 118 H C 2.488 177.696 175.328 -0.199 0.000 1.087 118 H CA 0.816 56.788 56.048 -0.126 0.000 1.319 118 H CB -0.020 29.697 29.762 -0.076 0.000 1.379 118 H HN 0.090 nan 8.280 nan 0.000 0.501 119 I N 0.515 120.988 120.570 -0.162 0.000 2.208 119 I HA -0.273 3.897 4.170 0.000 0.000 0.245 119 I C 2.510 178.309 176.117 -0.530 0.000 1.097 119 I CA 0.697 61.760 61.300 -0.395 0.000 1.363 119 I CB -0.090 37.601 38.000 -0.515 0.000 1.051 119 I HN 0.203 nan 8.210 nan 0.000 0.413 120 L N 0.782 121.620 121.223 -0.642 0.000 1.994 120 L HA -0.178 4.162 4.340 0.000 0.000 0.208 120 L C 2.242 179.007 176.870 -0.174 0.000 1.071 120 L CA 1.834 56.393 54.840 -0.468 0.000 0.745 120 L CB -0.751 41.105 42.059 -0.338 0.000 0.892 120 L HN 0.140 nan 8.230 nan 0.000 0.431 121 L N -0.544 120.599 121.223 -0.135 0.000 2.187 121 L HA -0.151 4.190 4.340 0.000 0.000 0.213 121 L C 2.313 179.143 176.870 -0.067 0.000 1.100 121 L CA 1.102 55.890 54.840 -0.086 0.000 0.765 121 L CB -1.234 40.778 42.059 -0.077 0.000 0.904 121 L HN 0.533 nan 8.230 nan 0.000 0.437 122 G N -0.666 108.089 108.800 -0.074 0.000 2.616 122 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 122 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 122 G C 1.577 176.537 174.900 0.101 0.000 1.284 122 G CA 0.249 45.353 45.100 0.006 0.000 0.823 122 G HN 0.104 nan 8.290 nan 0.000 0.569 123 R N 0.718 121.328 120.500 0.183 0.000 2.196 123 R HA -0.205 4.135 4.340 0.000 0.000 0.259 123 R C 2.651 179.041 176.300 0.151 0.000 1.154 123 R CA 2.340 58.648 56.100 0.347 0.000 0.976 123 R CB -0.777 29.740 30.300 0.363 0.000 0.888 123 R HN 0.641 nan 8.270 nan 0.000 0.453 124 Q N -0.680 119.160 119.800 0.067 0.000 2.119 124 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 124 Q C 1.510 177.511 176.000 0.001 0.000 0.972 124 Q CA 0.880 56.698 55.803 0.025 0.000 0.847 124 Q CB -0.040 28.690 28.738 -0.013 0.000 0.903 124 Q HN 0.129 nan 8.270 nan 0.000 0.433 125 V N -0.492 119.419 119.914 -0.005 0.000 3.709 125 V HA 0.147 4.267 4.120 0.000 0.000 0.276 125 V C 1.548 177.646 176.094 0.007 0.000 0.967 125 V CA 0.725 63.019 62.300 -0.010 0.000 0.944 125 V CB 0.877 32.688 31.823 -0.019 0.000 1.243 125 V HN 0.372 nan 8.190 nan 0.000 0.413 126 G N -0.373 108.430 108.800 0.003 0.000 2.575 126 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 126 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 126 G C 0.909 175.799 174.900 -0.017 0.000 1.262 126 G CA 0.953 46.049 45.100 -0.007 0.000 0.807 126 G HN 1.384 nan 8.290 nan 0.000 0.567 127 V N 2.731 122.644 119.914 -0.002 0.000 4.391 127 V HA -0.144 3.976 4.120 0.000 0.000 0.414 127 V C -0.599 175.430 176.094 -0.107 0.000 1.205 127 V CA 0.955 63.256 62.300 0.001 0.000 1.719 127 V CB 0.600 32.467 31.823 0.073 0.000 1.774 127 V HN 0.519 nan 8.190 nan 0.000 0.466 128 P HA 0.183 nan 4.420 nan 0.000 0.252 128 P C -0.420 176.252 177.300 -1.047 0.000 1.211 128 P CA 0.525 63.249 63.100 -0.627 0.000 0.824 128 P CB 0.391 31.734 31.700 -0.594 0.000 1.077 129 Y N -0.425 119.799 120.300 -0.127 0.000 2.479 129 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 129 Y C 0.114 176.067 175.900 0.088 0.000 1.055 129 Y CA -0.950 57.073 58.100 -0.128 0.000 1.023 129 Y CB 2.056 40.312 38.460 -0.339 0.000 1.287 129 Y HN -0.309 nan 8.280 nan 0.000 0.447 130 I N 4.641 125.445 120.570 0.389 0.000 2.465 130 I HA 0.473 4.643 4.170 0.000 0.000 0.291 130 I C -0.874 175.508 176.117 0.442 0.000 1.014 130 I CA -0.778 60.768 61.300 0.410 0.000 1.093 130 I CB 2.014 40.286 38.000 0.454 0.000 1.267 130 I HN 0.512 nan 8.210 nan 0.000 0.431 131 I N 6.575 127.368 120.570 0.371 0.000 2.390 131 I HA 0.257 4.427 4.170 0.000 0.000 0.283 131 I C -0.175 176.112 176.117 0.283 0.000 1.016 131 I CA -0.761 60.763 61.300 0.372 0.000 1.151 131 I CB 1.639 39.868 38.000 0.381 0.000 1.293 131 I HN 0.191 nan 8.210 nan 0.000 0.458 132 V N 6.396 126.461 119.914 0.253 0.000 2.655 132 V HA 0.048 4.168 4.120 0.000 0.000 0.300 132 V C -0.353 175.882 176.094 0.236 0.000 1.044 132 V CA 0.143 62.571 62.300 0.214 0.000 1.095 132 V CB 0.874 32.792 31.823 0.158 0.000 0.952 132 V HN 0.491 nan 8.190 nan 0.000 0.485 133 F N 5.542 125.529 119.950 0.062 0.000 2.610 133 F HA 0.467 4.994 4.527 0.000 0.000 0.355 133 F C -0.417 175.398 175.800 0.025 0.000 1.140 133 F CA -0.888 57.130 58.000 0.030 0.000 1.037 133 F CB 0.811 39.829 39.000 0.029 0.000 1.287 133 F HN 0.231 nan 8.300 nan 0.000 0.457 134 L N 5.750 126.786 121.223 -0.312 0.000 2.477 134 L HA 0.118 4.458 4.340 0.000 0.000 0.272 134 L C 0.180 176.777 176.870 -0.455 0.000 1.157 134 L CA 0.669 55.347 54.840 -0.269 0.000 0.889 134 L CB 0.044 41.974 42.059 -0.214 0.000 1.158 134 L HN 0.741 nan 8.230 nan 0.000 0.473 135 N N 3.004 121.596 118.700 -0.181 0.000 2.471 135 N HA 0.209 4.949 4.740 0.000 0.000 0.288 135 N C -0.245 175.191 175.510 -0.124 0.000 1.220 135 N CA -0.617 52.376 53.050 -0.094 0.000 0.893 135 N CB 1.223 39.827 38.487 0.195 0.000 1.256 135 N HN 0.432 nan 8.380 nan 0.000 0.534 136 K N 0.131 120.446 120.400 -0.141 0.000 3.117 136 K HA -0.158 4.162 4.320 0.000 0.000 0.269 136 K C 0.393 176.876 176.600 -0.194 0.000 1.098 136 K CA -0.013 56.173 56.287 -0.168 0.000 0.785 136 K CB -2.298 30.144 32.500 -0.098 0.000 1.242 136 K HN 0.504 nan 8.250 nan 0.000 0.491 137 C N 1.499 120.646 119.300 -0.255 0.000 2.491 137 C HA -0.063 4.397 4.460 0.000 0.000 0.277 137 C C 1.729 176.656 174.990 -0.105 0.000 1.455 137 C CA 0.823 59.760 59.018 -0.135 0.000 1.758 137 C CB -0.815 26.912 27.740 -0.022 0.000 1.745 137 C HN 0.593 nan 8.230 nan 0.000 0.558 138 D N -0.863 119.359 120.400 -0.296 0.000 2.413 138 D HA 0.041 4.681 4.640 0.000 0.000 0.237 138 D C 0.883 177.128 176.300 -0.090 0.000 1.171 138 D CA 0.228 54.116 54.000 -0.186 0.000 0.839 138 D CB 0.059 40.612 40.800 -0.411 0.000 0.950 138 D HN 0.313 nan 8.370 nan 0.000 0.499 139 M N -0.286 119.271 119.600 -0.072 0.000 2.241 139 M HA 0.193 4.673 4.480 0.000 0.000 0.374 139 M C -1.078 175.203 176.300 -0.031 0.000 0.922 139 M CA 0.041 55.311 55.300 -0.050 0.000 1.031 139 M CB 1.680 34.240 32.600 -0.066 0.000 1.864 139 M HN -0.169 nan 8.290 nan 0.000 0.636 140 V N 0.832 120.734 119.914 -0.020 0.000 2.509 140 V HA 0.404 4.525 4.120 0.000 0.000 0.289 140 V C -1.419 174.682 176.094 0.012 0.000 1.026 140 V CA -0.909 61.384 62.300 -0.012 0.000 0.872 140 V CB 1.806 33.612 31.823 -0.028 0.000 1.017 140 V HN 0.004 nan 8.190 nan 0.000 0.436 141 D N 4.042 124.451 120.400 0.015 0.000 2.460 141 D HA 0.541 5.181 4.640 0.000 0.000 0.232 141 D C -0.845 175.460 176.300 0.008 0.000 1.079 141 D CA 0.085 54.099 54.000 0.023 0.000 0.864 141 D CB 1.270 42.087 40.800 0.029 0.000 1.048 141 D HN 0.616 nan 8.370 nan 0.000 0.523 142 D N 2.922 123.325 120.400 0.005 0.000 3.443 142 D HA -0.051 4.589 4.640 0.000 0.000 0.243 142 D C 0.909 177.207 176.300 -0.003 0.000 1.446 142 D CA -0.261 53.738 54.000 -0.002 0.000 0.880 142 D CB 0.077 40.873 40.800 -0.006 0.000 1.470 142 D HN 0.255 nan 8.370 nan 0.000 0.658 143 E N 1.117 121.316 120.200 -0.001 0.000 2.396 143 E HA -0.266 4.084 4.350 0.000 0.000 0.209 143 E C 0.732 177.328 176.600 -0.006 0.000 1.056 143 E CA 1.989 58.387 56.400 -0.004 0.000 0.851 143 E CB 0.154 29.851 29.700 -0.005 0.000 0.754 143 E HN 0.690 nan 8.360 nan 0.000 0.504 144 E N -0.740 119.456 120.200 -0.007 0.000 2.447 144 E HA -0.006 4.344 4.350 0.000 0.000 0.195 144 E C 1.662 178.256 176.600 -0.011 0.000 1.028 144 E CA -0.054 56.342 56.400 -0.008 0.000 0.876 144 E CB 0.074 29.770 29.700 -0.007 0.000 0.885 144 E HN 0.255 nan 8.360 nan 0.000 0.500 145 L N 1.072 122.287 121.223 -0.013 0.000 2.049 145 L HA -0.061 4.279 4.340 0.000 0.000 0.203 145 L C 2.137 178.994 176.870 -0.022 0.000 1.074 145 L CA 1.354 56.183 54.840 -0.019 0.000 0.749 145 L CB -0.643 41.403 42.059 -0.022 0.000 0.907 145 L HN 0.193 nan 8.230 nan 0.000 0.439 146 L N -0.461 120.749 121.223 -0.022 0.000 1.978 146 L HA -0.270 4.070 4.340 0.000 0.000 0.218 146 L C 2.576 179.436 176.870 -0.018 0.000 1.075 146 L CA 1.467 56.292 54.840 -0.025 0.000 0.767 146 L CB -1.098 40.948 42.059 -0.022 0.000 0.890 146 L HN 0.251 nan 8.230 nan 0.000 0.434 147 E N 0.453 120.646 120.200 -0.012 0.000 2.086 147 E HA -0.302 4.048 4.350 0.000 0.000 0.205 147 E C 2.224 178.820 176.600 -0.006 0.000 1.027 147 E CA 1.811 58.208 56.400 -0.006 0.000 0.830 147 E CB -0.572 29.125 29.700 -0.005 0.000 0.751 147 E HN 0.490 nan 8.360 nan 0.000 0.456 148 L N 0.818 122.035 121.223 -0.010 0.000 1.970 148 L HA -0.215 4.125 4.340 0.000 0.000 0.212 148 L C 2.714 179.577 176.870 -0.012 0.000 1.071 148 L CA 2.066 56.900 54.840 -0.010 0.000 0.751 148 L CB -0.399 41.652 42.059 -0.014 0.000 0.889 148 L HN 0.137 nan 8.230 nan 0.000 0.432 149 V N -2.160 117.743 119.914 -0.020 0.000 2.255 149 V HA -0.281 3.839 4.120 0.000 0.000 0.247 149 V C 2.178 178.266 176.094 -0.011 0.000 1.051 149 V CA 2.008 64.294 62.300 -0.023 0.000 1.018 149 V CB -1.180 30.619 31.823 -0.041 0.000 0.641 149 V HN 0.577 nan 8.190 nan 0.000 0.445 150 E N 0.118 120.313 120.200 -0.009 0.000 2.049 150 E HA -0.302 4.048 4.350 0.000 0.000 0.198 150 E C 2.210 178.820 176.600 0.017 0.000 1.007 150 E CA 2.013 58.416 56.400 0.005 0.000 0.809 150 E CB -0.397 29.306 29.700 0.005 0.000 0.749 150 E HN 0.609 nan 8.360 nan 0.000 0.450 151 M N 0.895 120.502 119.600 0.012 0.000 2.521 151 M HA -0.210 4.270 4.480 0.000 0.000 0.260 151 M C 1.807 178.118 176.300 0.018 0.000 1.068 151 M CA 1.548 56.857 55.300 0.016 0.000 1.060 151 M CB -0.051 32.555 32.600 0.009 0.000 1.398 151 M HN 0.141 nan 8.290 nan 0.000 0.473 152 E N -2.246 117.962 120.200 0.014 0.000 2.447 152 E HA 0.009 4.359 4.350 0.000 0.000 0.204 152 E C 1.440 178.057 176.600 0.028 0.000 0.977 152 E CA 0.161 56.570 56.400 0.016 0.000 0.950 152 E CB -0.135 29.568 29.700 0.004 0.000 0.975 152 E HN 0.268 nan 8.360 nan 0.000 0.496 153 V N 1.551 121.483 119.914 0.031 0.000 2.379 153 V HA -0.140 3.980 4.120 0.000 0.000 0.245 153 V C 2.412 178.545 176.094 0.066 0.000 1.044 153 V CA 1.824 64.152 62.300 0.046 0.000 1.036 153 V CB -0.465 31.385 31.823 0.045 0.000 0.664 153 V HN 0.237 nan 8.190 nan 0.000 0.453 154 R N 0.040 120.579 120.500 0.065 0.000 2.096 154 R HA -0.208 4.132 4.340 0.000 0.000 0.229 154 R C 2.420 178.766 176.300 0.077 0.000 1.134 154 R CA 1.800 57.949 56.100 0.082 0.000 0.917 154 R CB -0.748 29.595 30.300 0.072 0.000 0.832 154 R HN 0.477 nan 8.270 nan 0.000 0.430 155 E N 1.332 121.565 120.200 0.054 0.000 2.197 155 E HA -0.272 4.078 4.350 0.000 0.000 0.205 155 E C 1.850 178.475 176.600 0.042 0.000 1.029 155 E CA 1.558 57.983 56.400 0.040 0.000 0.828 155 E CB -0.092 29.622 29.700 0.024 0.000 0.737 155 E HN 0.165 nan 8.360 nan 0.000 0.464 156 L N 0.629 121.890 121.223 0.064 0.000 1.950 156 L HA -0.154 4.186 4.340 0.000 0.000 0.210 156 L C 2.621 179.585 176.870 0.157 0.000 1.079 156 L CA 1.609 56.511 54.840 0.103 0.000 0.754 156 L CB -0.921 41.211 42.059 0.122 0.000 0.889 156 L HN 0.186 nan 8.230 nan 0.000 0.433 157 L N -0.437 120.872 121.223 0.143 0.000 2.012 157 L HA -0.399 3.941 4.340 0.000 0.000 0.236 157 L C 2.362 179.342 176.870 0.184 0.000 1.099 157 L CA 2.104 57.020 54.840 0.127 0.000 0.821 157 L CB -1.074 41.067 42.059 0.137 0.000 0.918 157 L HN 0.335 nan 8.230 nan 0.000 0.445 158 S N -1.311 114.488 115.700 0.166 0.000 2.559 158 S HA -0.256 4.214 4.470 0.000 0.000 0.250 158 S C 1.687 176.329 174.600 0.070 0.000 0.977 158 S CA 1.100 59.388 58.200 0.147 0.000 0.958 158 S CB -0.308 62.958 63.200 0.110 0.000 0.751 158 S HN 0.400 nan 8.310 nan 0.000 0.534 159 Q N -0.886 118.915 119.800 0.001 0.000 2.302 159 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 159 Q C 0.651 176.463 176.000 -0.313 0.000 0.936 159 Q CA 0.746 56.440 55.803 -0.182 0.000 0.886 159 Q CB 0.122 28.682 28.738 -0.297 0.000 0.986 159 Q HN 0.658 nan 8.270 nan 0.000 0.487 160 Y N 0.406 120.725 120.300 0.031 0.000 2.457 160 Y HA 0.163 4.713 4.550 0.000 0.000 0.263 160 Y C -0.508 175.490 175.900 0.163 0.000 1.164 160 Y CA -0.022 58.103 58.100 0.043 0.000 1.274 160 Y CB 0.955 39.374 38.460 -0.069 0.000 1.097 160 Y HN 0.010 nan 8.280 nan 0.000 0.523 161 D N -0.260 120.315 120.400 0.291 0.000 2.952 161 D HA -0.171 4.469 4.640 0.000 0.000 0.247 161 D C -0.650 175.950 176.300 0.500 0.000 1.039 161 D CA 0.531 54.713 54.000 0.304 0.000 0.838 161 D CB -1.486 39.436 40.800 0.204 0.000 1.033 161 D HN 0.274 nan 8.370 nan 0.000 0.429 162 F N -0.747 119.263 119.950 0.100 0.000 2.712 162 F HA 0.403 4.930 4.527 0.000 0.000 0.367 162 F C -1.257 174.607 175.800 0.107 0.000 1.132 162 F CA -2.018 56.040 58.000 0.097 0.000 1.066 162 F CB 1.094 40.167 39.000 0.121 0.000 1.416 162 F HN -0.238 nan 8.300 nan 0.000 0.515 163 P HA -0.003 nan 4.420 nan 0.000 0.214 163 P C 1.068 178.501 177.300 0.222 0.000 1.162 163 P CA 2.364 65.600 63.100 0.226 0.000 0.879 163 P CB -0.018 31.852 31.700 0.283 0.000 0.786 164 G N -0.520 108.439 108.800 0.264 0.000 4.861 164 G HA2 -0.441 3.519 3.960 0.000 0.000 0.226 164 G HA3 -0.441 3.519 3.960 0.000 0.000 0.226 164 G C 1.072 176.061 174.900 0.147 0.000 1.350 164 G CA 1.347 46.567 45.100 0.200 0.000 1.018 164 G HN 0.285 nan 8.290 nan 0.000 0.712 165 D N 1.325 121.798 120.400 0.121 0.000 2.077 165 D HA 0.063 4.703 4.640 0.000 0.000 0.197 165 D C 1.963 178.313 176.300 0.083 0.000 0.983 165 D CA 1.314 55.367 54.000 0.087 0.000 0.841 165 D CB -0.392 40.451 40.800 0.072 0.000 0.992 165 D HN 0.472 nan 8.370 nan 0.000 0.450 166 D N 0.506 120.959 120.400 0.089 0.000 2.389 166 D HA -0.076 4.564 4.640 0.000 0.000 0.221 166 D C 0.083 176.406 176.300 0.039 0.000 0.974 166 D CA 0.737 54.773 54.000 0.060 0.000 0.923 166 D CB -0.496 40.360 40.800 0.093 0.000 0.892 166 D HN 0.178 nan 8.370 nan 0.000 0.518 167 T N 4.043 118.671 114.554 0.122 0.000 2.784 167 T HA 0.128 4.478 4.350 0.000 0.000 0.291 167 T C -2.022 172.744 174.700 0.109 0.000 0.942 167 T CA -1.013 61.188 62.100 0.168 0.000 1.161 167 T CB 1.249 70.265 68.868 0.246 0.000 0.885 167 T HN 0.105 nan 8.240 nan 0.000 0.534 168 P HA 0.355 nan 4.420 nan 0.000 0.271 168 P C -0.740 176.680 177.300 0.199 0.000 1.218 168 P CA -0.295 62.928 63.100 0.205 0.000 0.780 168 P CB 0.810 32.761 31.700 0.418 0.000 0.901 169 I N 2.070 122.723 120.570 0.137 0.000 2.531 169 I HA 0.176 4.346 4.170 0.000 0.000 0.283 169 I C 0.259 176.352 176.117 -0.041 0.000 1.083 169 I CA -1.070 60.264 61.300 0.057 0.000 1.071 169 I CB 2.090 40.118 38.000 0.047 0.000 1.210 169 I HN 0.024 nan 8.210 nan 0.000 0.450 170 V N 6.025 125.879 119.914 -0.101 0.000 3.264 170 V HA 0.374 4.494 4.120 0.000 0.000 0.304 170 V C 0.449 176.384 176.094 -0.264 0.000 1.086 170 V CA -0.386 61.808 62.300 -0.177 0.000 1.090 170 V CB 1.228 33.021 31.823 -0.050 0.000 1.112 170 V HN 0.651 nan 8.190 nan 0.000 0.472 171 R N 0.894 121.250 120.500 -0.240 0.000 2.545 171 R HA 0.591 4.931 4.340 0.000 0.000 0.289 171 R C -0.157 176.087 176.300 -0.094 0.000 1.327 171 R CA -0.081 55.887 56.100 -0.219 0.000 1.040 171 R CB 1.537 31.792 30.300 -0.074 0.000 1.176 171 R HN 0.997 nan 8.270 nan 0.000 0.518 172 G N -0.205 108.417 108.800 -0.297 0.000 2.682 172 G HA2 0.392 4.352 3.960 0.000 0.000 0.303 172 G HA3 0.392 4.352 3.960 0.000 0.000 0.303 172 G C -1.571 173.177 174.900 -0.254 0.000 1.341 172 G CA -0.375 44.773 45.100 0.081 0.000 0.784 172 G HN 0.250 nan 8.290 nan 0.000 0.497 173 S N -1.143 114.369 115.700 -0.313 0.000 2.594 173 S HA 0.629 5.099 4.470 0.000 0.000 0.296 173 S C 1.039 175.564 174.600 -0.125 0.000 1.124 173 S CA 0.656 58.602 58.200 -0.424 0.000 1.011 173 S CB 1.410 63.989 63.200 -1.036 0.000 1.016 173 S HN 1.653 nan 8.310 nan 0.000 0.485 174 A N 4.157 126.986 122.820 0.015 0.000 1.828 174 A HA 0.050 4.370 4.320 0.000 0.000 0.215 174 A C 1.982 179.549 177.584 -0.029 0.000 1.203 174 A CA 1.952 54.005 52.037 0.026 0.000 0.614 174 A CB -1.239 17.791 19.000 0.049 0.000 0.844 174 A HN 1.180 nan 8.150 nan 0.000 0.445 175 L N -1.093 120.102 121.223 -0.047 0.000 2.127 175 L HA -0.124 4.216 4.340 0.000 0.000 0.211 175 L C 1.870 178.698 176.870 -0.070 0.000 1.089 175 L CA 1.837 56.649 54.840 -0.046 0.000 0.757 175 L CB -1.418 40.608 42.059 -0.054 0.000 0.899 175 L HN 0.144 nan 8.230 nan 0.000 0.434 176 K N 1.085 121.388 120.400 -0.162 0.000 1.978 176 K HA -0.103 4.217 4.320 0.000 0.000 0.214 176 K C 2.217 178.820 176.600 0.005 0.000 1.049 176 K CA 1.694 57.883 56.287 -0.164 0.000 0.939 176 K CB -0.837 31.296 32.500 -0.612 0.000 0.721 176 K HN 0.446 nan 8.250 nan 0.000 0.441 177 A N 2.253 125.098 122.820 0.041 0.000 1.848 177 A HA -0.234 4.086 4.320 0.000 0.000 0.217 177 A C 2.264 179.876 177.584 0.047 0.000 1.220 177 A CA 1.999 54.101 52.037 0.108 0.000 0.645 177 A CB -1.245 17.818 19.000 0.104 0.000 0.842 177 A HN 0.384 nan 8.150 nan 0.000 0.451 178 L N -0.711 120.522 121.223 0.017 0.000 2.151 178 L HA -0.362 3.978 4.340 0.000 0.000 0.219 178 L C 2.525 179.404 176.870 0.016 0.000 1.083 178 L CA 2.555 57.401 54.840 0.010 0.000 0.782 178 L CB -0.395 41.673 42.059 0.015 0.000 0.891 178 L HN 0.630 nan 8.230 nan 0.000 0.439 179 E N -1.697 118.513 120.200 0.017 0.000 2.046 179 E HA -0.075 4.275 4.350 0.000 0.000 0.190 179 E C 1.608 178.226 176.600 0.028 0.000 0.982 179 E CA 0.973 57.383 56.400 0.018 0.000 0.800 179 E CB 0.052 29.759 29.700 0.012 0.000 0.756 179 E HN 0.715 nan 8.360 nan 0.000 0.449 180 G N 0.422 109.250 108.800 0.047 0.000 3.685 180 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 180 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 180 G C -0.230 174.712 174.900 0.070 0.000 0.987 180 G CA -0.158 44.970 45.100 0.046 0.000 0.884 180 G HN 0.228 nan 8.290 nan 0.000 0.406 181 D N 2.280 122.745 120.400 0.108 0.000 2.659 181 D HA 0.229 4.869 4.640 0.000 0.000 0.264 181 D C 1.728 178.108 176.300 0.134 0.000 1.329 181 D CA 0.700 54.786 54.000 0.144 0.000 0.963 181 D CB 0.809 41.772 40.800 0.272 0.000 1.136 181 D HN 0.456 nan 8.370 nan 0.000 0.554 182 A N 4.458 127.305 122.820 0.045 0.000 2.125 182 A HA -0.191 4.129 4.320 0.000 0.000 0.219 182 A C 1.972 179.522 177.584 -0.057 0.000 1.156 182 A CA 1.131 53.170 52.037 0.004 0.000 0.671 182 A CB -0.304 18.683 19.000 -0.022 0.000 0.794 182 A HN 0.776 nan 8.150 nan 0.000 0.459 183 E N -1.447 118.667 120.200 -0.143 0.000 2.333 183 E HA -0.199 4.151 4.350 0.000 0.000 0.198 183 E C 1.281 177.580 176.600 -0.502 0.000 1.007 183 E CA 1.094 57.275 56.400 -0.364 0.000 0.845 183 E CB -0.084 29.300 29.700 -0.527 0.000 0.766 183 E HN 0.889 nan 8.360 nan 0.000 0.507 184 W N 0.254 121.545 121.300 -0.016 0.000 2.777 184 W HA 0.180 4.840 4.660 0.000 0.000 0.260 184 W C 2.103 178.617 176.519 -0.009 0.000 1.194 184 W CA -0.274 57.066 57.345 -0.008 0.000 1.447 184 W CB 0.148 29.610 29.460 0.003 0.000 1.009 184 W HN -0.015 nan 8.180 nan 0.000 0.613 185 E N 1.009 121.316 120.200 0.178 0.000 2.114 185 E HA -0.304 4.046 4.350 0.000 0.000 0.199 185 E C 2.235 178.855 176.600 0.033 0.000 1.008 185 E CA 1.647 58.092 56.400 0.076 0.000 0.810 185 E CB -0.415 29.297 29.700 0.020 0.000 0.739 185 E HN 0.268 nan 8.360 nan 0.000 0.456 186 A N 1.745 124.569 122.820 0.008 0.000 1.883 186 A HA -0.232 4.088 4.320 0.000 0.000 0.217 186 A C 2.004 179.597 177.584 0.015 0.000 1.186 186 A CA 1.439 53.465 52.037 -0.020 0.000 0.624 186 A CB -0.283 18.683 19.000 -0.058 0.000 0.822 186 A HN -0.006 nan 8.150 nan 0.000 0.444 187 K N -0.758 119.681 120.400 0.065 0.000 2.209 187 K HA -0.091 4.229 4.320 0.000 0.000 0.204 187 K C 1.701 178.387 176.600 0.142 0.000 1.048 187 K CA 0.917 57.272 56.287 0.114 0.000 0.940 187 K CB -0.611 32.029 32.500 0.235 0.000 0.729 187 K HN 0.470 nan 8.250 nan 0.000 0.451 188 I N 0.979 121.621 120.570 0.120 0.000 2.226 188 I HA -0.251 3.919 4.170 0.000 0.000 0.245 188 I C 1.941 178.048 176.117 -0.016 0.000 1.100 188 I CA 1.054 62.380 61.300 0.044 0.000 1.374 188 I CB -0.254 37.732 38.000 -0.025 0.000 1.057 188 I HN -0.027 nan 8.210 nan 0.000 0.413 189 L N -0.211 121.005 121.223 -0.011 0.000 2.056 189 L HA -0.178 4.162 4.340 0.000 0.000 0.207 189 L C 2.349 179.244 176.870 0.041 0.000 1.078 189 L CA 1.546 56.392 54.840 0.011 0.000 0.749 189 L CB -0.928 41.123 42.059 -0.013 0.000 0.901 189 L HN 0.284 nan 8.230 nan 0.000 0.433 190 E N -0.199 120.008 120.200 0.012 0.000 2.393 190 E HA -0.259 4.091 4.350 0.000 0.000 0.201 190 E C 1.942 178.350 176.600 -0.320 0.000 1.025 190 E CA 0.913 57.286 56.400 -0.045 0.000 0.856 190 E CB 0.091 29.746 29.700 -0.076 0.000 0.771 190 E HN 0.417 nan 8.360 nan 0.000 0.526 191 L N -0.560 120.564 121.223 -0.165 0.000 2.356 191 L HA 0.307 4.647 4.340 0.000 0.000 0.193 191 L C 2.121 178.973 176.870 -0.029 0.000 1.087 191 L CA 1.299 56.028 54.840 -0.184 0.000 0.817 191 L CB -0.482 41.548 42.059 -0.049 0.000 1.035 191 L HN 0.009 nan 8.230 nan 0.000 0.482 192 A N -0.204 122.590 122.820 -0.043 0.000 2.245 192 A HA -0.049 4.271 4.320 0.000 0.000 0.217 192 A C 2.023 179.672 177.584 0.108 0.000 1.171 192 A CA 1.431 53.440 52.037 -0.047 0.000 0.688 192 A CB -1.415 17.540 19.000 -0.075 0.000 0.781 192 A HN 0.607 nan 8.150 nan 0.000 0.479 193 G N -1.987 106.941 108.800 0.213 0.000 2.595 193 G HA2 0.096 4.056 3.960 0.000 0.000 0.213 193 G HA3 0.096 4.056 3.960 0.000 0.000 0.213 193 G C 1.217 176.419 174.900 0.503 0.000 1.141 193 G CA 0.398 45.709 45.100 0.353 0.000 0.806 193 G HN 0.558 nan 8.290 nan 0.000 0.530 194 F N 0.356 120.368 119.950 0.103 0.000 2.664 194 F HA 0.279 4.806 4.527 0.000 0.000 0.296 194 F C 2.104 178.017 175.800 0.189 0.000 1.125 194 F CA -0.278 57.804 58.000 0.137 0.000 1.444 194 F CB 0.166 39.246 39.000 0.135 0.000 1.114 194 F HN -0.007 nan 8.300 nan 0.000 0.576 195 L N 0.273 121.701 121.223 0.342 0.000 2.549 195 L HA -0.157 4.183 4.340 0.000 0.000 0.229 195 L C 0.625 177.729 176.870 0.390 0.000 1.158 195 L CA 0.885 55.907 54.840 0.303 0.000 0.842 195 L CB -0.473 41.617 42.059 0.052 0.000 0.952 195 L HN 0.194 nan 8.230 nan 0.000 0.452 196 D N -2.676 117.909 120.400 0.308 0.000 2.766 196 D HA -0.095 4.545 4.640 0.000 0.000 0.284 196 D C 2.080 178.459 176.300 0.132 0.000 1.050 196 D CA 0.793 54.927 54.000 0.224 0.000 0.945 196 D CB -0.256 40.663 40.800 0.199 0.000 1.272 196 D HN -0.051 nan 8.370 nan 0.000 0.482 197 S N -0.984 114.785 115.700 0.116 0.000 2.419 197 S HA -0.206 4.264 4.470 0.000 0.000 0.235 197 S C 1.564 176.204 174.600 0.067 0.000 1.019 197 S CA 0.961 59.170 58.200 0.015 0.000 0.982 197 S CB -0.234 62.875 63.200 -0.153 0.000 0.789 197 S HN 0.483 nan 8.310 nan 0.000 0.490 198 Y N 0.341 120.609 120.300 -0.054 0.000 2.535 198 Y HA 0.209 4.759 4.550 0.000 0.000 0.266 198 Y C 1.579 177.340 175.900 -0.231 0.000 1.088 198 Y CA -0.088 57.944 58.100 -0.113 0.000 1.285 198 Y CB 0.133 38.589 38.460 -0.008 0.000 1.166 198 Y HN 0.160 nan 8.280 nan 0.000 0.525 199 I N 1.232 121.754 120.570 -0.080 0.000 4.617 199 I HA -0.361 3.809 4.170 0.000 0.000 0.084 199 I C -1.766 173.974 176.117 -0.628 0.000 0.660 199 I CA 1.460 62.641 61.300 -0.199 0.000 0.600 199 I CB -1.959 36.005 38.000 -0.060 0.000 0.520 199 I HN 0.148 nan 8.210 nan 0.000 0.203 200 P HA 0.201 nan 4.420 nan 0.000 0.305 200 P C -1.029 176.231 177.300 -0.067 0.000 1.378 200 P CA -0.307 62.694 63.100 -0.165 0.000 0.926 200 P CB 1.517 33.131 31.700 -0.143 0.000 1.051 201 E N 2.502 122.685 120.200 -0.027 0.000 1.072 201 E HA -0.171 4.179 4.350 0.000 0.000 0.370 201 E C -2.028 174.582 176.600 0.017 0.000 0.616 201 E CA 0.289 56.688 56.400 -0.002 0.000 1.392 201 E CB -0.480 29.221 29.700 0.003 0.000 0.261 201 E HN 0.414 nan 8.360 nan 0.000 0.369 202 P HA 0.175 nan 4.420 nan 0.000 0.296 202 P C -0.869 176.455 177.300 0.039 0.000 1.306 202 P CA -0.293 62.835 63.100 0.046 0.000 0.818 202 P CB 0.835 32.571 31.700 0.060 0.000 0.969 203 E N 3.083 123.305 120.200 0.037 0.000 2.324 203 E HA 0.136 4.486 4.350 0.000 0.000 0.271 203 E C -0.028 176.589 176.600 0.027 0.000 1.028 203 E CA -0.264 56.153 56.400 0.029 0.000 0.890 203 E CB 0.542 30.257 29.700 0.025 0.000 1.004 203 E HN 0.148 nan 8.360 nan 0.000 0.431 204 R N 1.611 122.126 120.500 0.024 0.000 2.460 204 R HA 0.311 4.651 4.340 0.000 0.000 0.303 204 R C 0.484 176.794 176.300 0.017 0.000 0.968 204 R CA -0.341 55.772 56.100 0.021 0.000 0.889 204 R CB 1.433 31.746 30.300 0.022 0.000 1.123 204 R HN 0.607 nan 8.270 nan 0.000 0.455 205 A N 3.461 126.289 122.820 0.014 0.000 1.836 205 A HA -0.236 4.084 4.320 0.000 0.000 0.215 205 A C 1.466 179.060 177.584 0.016 0.000 1.214 205 A CA 2.797 54.841 52.037 0.012 0.000 0.636 205 A CB -0.742 18.262 19.000 0.007 0.000 0.847 205 A HN 0.913 nan 8.150 nan 0.000 0.451 206 I N -2.965 117.618 120.570 0.022 0.000 4.043 206 I HA -0.407 3.763 4.170 0.000 0.000 0.120 206 I C 0.299 176.431 176.117 0.024 0.000 0.493 206 I CA 2.381 63.697 61.300 0.027 0.000 1.177 206 I CB -2.041 35.972 38.000 0.022 0.000 1.039 206 I HN 0.337 nan 8.210 nan 0.000 0.202 207 D N 3.353 123.764 120.400 0.018 0.000 2.395 207 D HA 0.132 4.772 4.640 0.000 0.000 0.250 207 D C 0.671 176.981 176.300 0.017 0.000 1.203 207 D CA 0.644 54.654 54.000 0.016 0.000 0.872 207 D CB -0.009 40.798 40.800 0.012 0.000 0.941 207 D HN 0.624 nan 8.370 nan 0.000 0.504 208 K N 0.263 120.676 120.400 0.021 0.000 2.430 208 K HA 0.381 4.701 4.320 0.000 0.000 0.268 208 K C -2.658 173.963 176.600 0.035 0.000 1.043 208 K CA -1.585 54.714 56.287 0.020 0.000 0.899 208 K CB 2.135 34.640 32.500 0.010 0.000 1.472 208 K HN -0.181 nan 8.250 nan 0.000 0.451 209 P HA 0.018 nan 4.420 nan 0.000 0.272 209 P C -0.659 176.689 177.300 0.080 0.000 1.223 209 P CA -0.200 62.935 63.100 0.059 0.000 0.784 209 P CB 0.360 32.081 31.700 0.035 0.000 0.923 210 F N 3.568 123.508 119.950 -0.018 0.000 2.506 210 F HA 0.361 4.888 4.527 0.000 0.000 0.351 210 F C -0.276 175.511 175.800 -0.023 0.000 1.136 210 F CA 0.140 58.127 58.000 -0.022 0.000 1.298 210 F CB 0.297 39.282 39.000 -0.025 0.000 1.145 210 F HN 0.212 nan 8.300 nan 0.000 0.593 211 L N 7.904 128.355 121.223 -1.286 0.000 2.787 211 L HA 0.454 4.794 4.340 0.000 0.000 0.260 211 L C -2.448 173.870 176.870 -0.921 0.000 0.921 211 L CA -0.773 53.491 54.840 -0.960 0.000 0.984 211 L CB 1.317 43.141 42.059 -0.392 0.000 1.519 211 L HN 0.743 nan 8.230 nan 0.000 0.452 212 L N 7.324 128.119 121.223 -0.713 0.000 2.446 212 L HA 0.721 5.061 4.340 0.000 0.000 0.268 212 L C -2.596 174.169 176.870 -0.175 0.000 0.975 212 L CA -1.253 53.380 54.840 -0.345 0.000 0.848 212 L CB 2.679 44.628 42.059 -0.182 0.000 1.225 212 L HN 0.536 nan 8.230 nan 0.000 0.410 213 P HA 0.160 nan 4.420 nan 0.000 0.276 213 P C -0.174 177.100 177.300 -0.044 0.000 1.264 213 P CA 0.067 63.126 63.100 -0.067 0.000 0.769 213 P CB 0.811 32.489 31.700 -0.037 0.000 0.840 214 I N 3.896 124.442 120.570 -0.040 0.000 2.692 214 I HA -0.043 4.127 4.170 0.000 0.000 0.284 214 I C 1.614 177.715 176.117 -0.027 0.000 1.159 214 I CA 0.671 61.951 61.300 -0.032 0.000 1.423 214 I CB 0.282 38.258 38.000 -0.039 0.000 1.380 214 I HN 0.519 nan 8.210 nan 0.000 0.580 215 E N 2.663 122.849 120.200 -0.025 0.000 2.743 215 E HA 0.273 4.623 4.350 0.000 0.000 0.222 215 E C -0.852 175.726 176.600 -0.037 0.000 0.959 215 E CA -0.364 56.027 56.400 -0.014 0.000 1.198 215 E CB 0.914 30.627 29.700 0.021 0.000 1.100 215 E HN 0.525 nan 8.360 nan 0.000 0.518 216 D N 0.131 120.479 120.400 -0.087 0.000 2.734 216 D HA 0.273 4.913 4.640 0.000 0.000 0.224 216 D C -1.813 174.287 176.300 -0.333 0.000 1.222 216 D CA -0.357 53.511 54.000 -0.219 0.000 0.761 216 D CB 2.632 43.353 40.800 -0.132 0.000 1.569 216 D HN -0.028 nan 8.370 nan 0.000 0.477 217 V N 3.087 122.657 119.914 -0.574 0.000 2.709 217 V HA 0.681 4.801 4.120 0.000 0.000 0.308 217 V C -0.759 174.908 176.094 -0.712 0.000 1.062 217 V CA -0.527 61.504 62.300 -0.449 0.000 0.901 217 V CB 1.629 33.316 31.823 -0.228 0.000 1.003 217 V HN 0.415 nan 8.190 nan 0.000 0.425 218 F N 1.365 121.297 119.950 -0.030 0.000 2.620 218 F HA 0.657 5.184 4.527 0.000 0.000 0.320 218 F C 0.388 176.174 175.800 -0.023 0.000 1.069 218 F CA -0.867 57.118 58.000 -0.025 0.000 0.953 218 F CB 2.260 41.243 39.000 -0.028 0.000 1.322 218 F HN 0.318 nan 8.300 nan 0.000 0.479 219 S N 2.471 118.286 115.700 0.191 0.000 2.252 219 S HA 0.452 4.922 4.470 0.000 0.000 0.187 219 S C -0.864 173.782 174.600 0.077 0.000 1.587 219 S CA -0.635 57.623 58.200 0.096 0.000 1.215 219 S CB -0.571 62.660 63.200 0.053 0.000 1.085 219 S HN 0.404 nan 8.310 nan 0.000 0.466 220 I N 4.356 124.963 120.570 0.062 0.000 2.662 220 I HA 0.024 4.194 4.170 0.000 0.000 0.285 220 I C 2.062 178.190 176.117 0.018 0.000 1.161 220 I CA 0.389 61.705 61.300 0.026 0.000 1.415 220 I CB -0.143 37.859 38.000 0.004 0.000 1.385 220 I HN 0.767 nan 8.210 nan 0.000 0.552 221 S N 5.441 121.150 115.700 0.015 0.000 2.365 221 S HA -0.174 4.296 4.470 0.000 0.000 0.225 221 S C 1.910 176.514 174.600 0.007 0.000 1.039 221 S CA 1.166 59.373 58.200 0.012 0.000 1.033 221 S CB -0.813 62.393 63.200 0.010 0.000 0.887 221 S HN 0.749 nan 8.310 nan 0.000 0.447 222 G N 1.793 110.595 108.800 0.003 0.000 2.404 222 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 222 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 222 G C 1.570 176.470 174.900 0.000 0.000 1.174 222 G CA 0.698 45.799 45.100 0.001 0.000 0.780 222 G HN 0.547 nan 8.290 nan 0.000 0.537 223 R N -0.505 119.995 120.500 -0.000 0.000 1.963 223 R HA 0.515 4.855 4.340 0.000 0.000 0.193 223 R C 1.409 177.711 176.300 0.002 0.000 1.437 223 R CA 0.854 56.953 56.100 -0.001 0.000 1.176 223 R CB -0.387 29.910 30.300 -0.005 0.000 0.864 223 R HN 0.416 nan 8.270 nan 0.000 0.495 224 G N -1.307 107.496 108.800 0.006 0.000 2.726 224 G HA2 0.225 4.185 3.960 0.000 0.000 0.198 224 G HA3 0.225 4.185 3.960 0.000 0.000 0.198 224 G C -1.236 173.676 174.900 0.020 0.000 1.195 224 G CA -0.541 44.564 45.100 0.008 0.000 0.951 224 G HN 0.190 nan 8.290 nan 0.000 0.532 225 T N 0.622 115.187 114.554 0.017 0.000 2.806 225 T HA 0.581 4.931 4.350 0.000 0.000 0.290 225 T C -0.337 174.387 174.700 0.039 0.000 0.966 225 T CA -0.078 62.039 62.100 0.028 0.000 1.060 225 T CB 1.444 70.318 68.868 0.010 0.000 0.927 225 T HN 0.446 nan 8.240 nan 0.000 0.485 226 V N 3.916 123.879 119.914 0.081 0.000 2.680 226 V HA 0.724 4.844 4.120 0.000 0.000 0.309 226 V C -0.106 176.057 176.094 0.115 0.000 1.052 226 V CA -0.934 61.425 62.300 0.099 0.000 0.908 226 V CB 1.829 33.729 31.823 0.128 0.000 1.001 226 V HN 0.793 nan 8.190 nan 0.000 0.431 227 V N 0.782 120.739 119.914 0.071 0.000 2.735 227 V HA 0.973 5.093 4.120 0.000 0.000 0.310 227 V C -0.151 175.973 176.094 0.050 0.000 1.061 227 V CA -0.219 62.106 62.300 0.041 0.000 0.913 227 V CB 1.692 33.516 31.823 0.003 0.000 1.005 227 V HN 1.026 nan 8.190 nan 0.000 0.428 228 T N 0.634 115.215 114.554 0.045 0.000 2.940 228 T HA 1.014 5.364 4.350 0.000 0.000 0.288 228 T C 0.099 174.784 174.700 -0.025 0.000 1.045 228 T CA -0.201 61.900 62.100 0.002 0.000 1.018 228 T CB 1.555 70.431 68.868 0.013 0.000 1.151 228 T HN 2.478 nan 8.240 nan 0.000 0.529 229 G N 0.358 109.123 108.800 -0.058 0.000 2.339 229 G HA2 0.355 4.315 3.960 0.000 0.000 0.302 229 G HA3 0.355 4.315 3.960 0.000 0.000 0.302 229 G C -1.525 173.348 174.900 -0.044 0.000 1.425 229 G CA -1.114 43.965 45.100 -0.035 0.000 0.899 229 G HN 0.851 nan 8.290 nan 0.000 0.619 230 R N 0.997 121.483 120.500 -0.024 0.000 2.220 230 R HA 0.464 4.804 4.340 0.000 0.000 0.340 230 R C 0.046 176.324 176.300 -0.038 0.000 1.076 230 R CA -0.472 55.614 56.100 -0.024 0.000 0.920 230 R CB 0.571 30.875 30.300 0.007 0.000 1.062 230 R HN 0.377 nan 8.270 nan 0.000 0.469 231 V N 5.377 125.269 119.914 -0.037 0.000 2.506 231 V HA -0.129 3.991 4.120 0.000 0.000 0.296 231 V C 1.778 177.834 176.094 -0.063 0.000 1.004 231 V CA 0.793 63.069 62.300 -0.040 0.000 1.150 231 V CB 0.472 32.320 31.823 0.043 0.000 0.911 231 V HN 0.919 nan 8.190 nan 0.000 0.476 232 E N 5.036 125.165 120.200 -0.118 0.000 2.051 232 E HA -0.140 4.210 4.350 0.000 0.000 0.192 232 E C 0.750 177.312 176.600 -0.064 0.000 0.991 232 E CA 1.389 57.736 56.400 -0.089 0.000 0.799 232 E CB 0.317 29.946 29.700 -0.118 0.000 0.748 232 E HN 0.854 nan 8.360 nan 0.000 0.449 233 R N -2.877 117.574 120.500 -0.082 0.000 2.741 233 R HA 0.606 4.946 4.340 0.000 0.000 0.274 233 R C 0.168 176.483 176.300 0.024 0.000 1.029 233 R CA -0.607 55.477 56.100 -0.026 0.000 0.880 233 R CB 0.209 30.494 30.300 -0.026 0.000 1.264 233 R HN 0.201 nan 8.270 nan 0.000 0.465 234 G N 0.178 109.014 108.800 0.061 0.000 2.562 234 G HA2 0.025 3.985 3.960 0.000 0.000 0.250 234 G HA3 0.025 3.985 3.960 0.000 0.000 0.250 234 G C -0.679 174.319 174.900 0.163 0.000 1.269 234 G CA 0.381 45.553 45.100 0.120 0.000 0.919 234 G HN 1.463 nan 8.290 nan 0.000 0.574 235 I N -2.355 118.337 120.570 0.202 0.000 3.093 235 I HA 0.762 4.932 4.170 0.000 0.000 0.308 235 I C -0.687 175.372 176.117 -0.096 0.000 1.303 235 I CA -1.651 59.706 61.300 0.095 0.000 0.975 235 I CB 1.931 39.940 38.000 0.015 0.000 1.286 235 I HN 1.042 nan 8.210 nan 0.000 0.459 236 I N 0.466 120.855 120.570 -0.302 0.000 2.495 236 I HA 0.519 4.689 4.170 0.000 0.000 0.277 236 I C -0.489 175.446 176.117 -0.304 0.000 1.045 236 I CA -1.060 59.882 61.300 -0.595 0.000 1.135 236 I CB 1.051 38.452 38.000 -0.998 0.000 1.241 236 I HN 0.423 nan 8.210 nan 0.000 0.469 237 K N 4.065 124.339 120.400 -0.211 0.000 2.379 237 K HA 0.308 4.628 4.320 0.000 0.000 0.284 237 K C 0.167 176.681 176.600 -0.142 0.000 1.044 237 K CA -0.643 55.563 56.287 -0.135 0.000 0.974 237 K CB 1.818 34.263 32.500 -0.092 0.000 0.962 237 K HN 0.585 nan 8.250 nan 0.000 0.474 238 V N 2.972 122.818 119.914 -0.115 0.000 2.644 238 V HA 0.122 4.242 4.120 0.000 0.000 0.305 238 V C 1.081 177.127 176.094 -0.081 0.000 1.053 238 V CA 1.920 64.160 62.300 -0.100 0.000 1.186 238 V CB -0.225 31.555 31.823 -0.072 0.000 0.895 238 V HN 1.098 nan 8.190 nan 0.000 0.490 239 G N 3.623 112.375 108.800 -0.080 0.000 2.184 239 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 239 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 239 G C 0.102 174.961 174.900 -0.068 0.000 0.995 239 G CA 0.218 45.280 45.100 -0.062 0.000 0.651 239 G HN 0.818 nan 8.290 nan 0.000 0.511 240 E N 0.247 120.390 120.200 -0.095 0.000 2.351 240 E HA 0.471 4.821 4.350 0.000 0.000 0.255 240 E C -0.102 176.448 176.600 -0.082 0.000 1.188 240 E CA -0.452 55.891 56.400 -0.095 0.000 0.940 240 E CB 1.046 30.661 29.700 -0.142 0.000 1.094 240 E HN 0.388 nan 8.360 nan 0.000 0.474 241 E N 0.698 120.861 120.200 -0.062 0.000 2.191 241 E HA 0.351 4.701 4.350 0.000 0.000 0.274 241 E C -1.151 175.436 176.600 -0.022 0.000 0.948 241 E CA -0.682 55.695 56.400 -0.038 0.000 0.802 241 E CB 1.451 31.137 29.700 -0.023 0.000 1.137 241 E HN 0.288 nan 8.360 nan 0.000 0.397 242 V N 0.135 120.046 119.914 -0.004 0.000 3.102 242 V HA 0.630 4.750 4.120 0.000 0.000 0.312 242 V C -0.806 175.309 176.094 0.035 0.000 1.135 242 V CA -0.884 61.444 62.300 0.046 0.000 1.022 242 V CB 1.944 33.808 31.823 0.069 0.000 1.056 242 V HN 0.707 nan 8.190 nan 0.000 0.436 243 E N 1.484 121.712 120.200 0.047 0.000 2.210 243 E HA 0.552 4.902 4.350 0.000 0.000 0.266 243 E C -1.617 174.987 176.600 0.007 0.000 0.883 243 E CA -0.785 55.622 56.400 0.012 0.000 0.761 243 E CB 2.592 32.290 29.700 -0.003 0.000 1.156 243 E HN 0.649 nan 8.360 nan 0.000 0.412 244 I N 3.373 123.936 120.570 -0.011 0.000 2.269 244 I HA 0.071 4.241 4.170 0.000 0.000 0.293 244 I C -0.349 175.741 176.117 -0.046 0.000 1.106 244 I CA -0.122 61.164 61.300 -0.023 0.000 1.248 244 I CB 0.579 38.562 38.000 -0.027 0.000 1.444 244 I HN 0.197 nan 8.210 nan 0.000 0.497 245 V N 5.837 125.716 119.914 -0.058 0.000 2.539 245 V HA 0.869 4.989 4.120 0.000 0.000 0.292 245 V C 0.674 176.709 176.094 -0.099 0.000 1.045 245 V CA -0.190 62.060 62.300 -0.083 0.000 0.945 245 V CB 0.981 32.749 31.823 -0.092 0.000 0.993 245 V HN 1.003 nan 8.190 nan 0.000 0.464 246 G N 3.146 111.878 108.800 -0.114 0.000 2.712 246 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 246 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 246 G C 0.129 174.960 174.900 -0.114 0.000 1.321 246 G CA -0.231 44.796 45.100 -0.122 0.000 0.813 246 G HN 1.207 nan 8.290 nan 0.000 0.599 247 I N -1.831 118.669 120.570 -0.117 0.000 4.608 247 I HA -0.319 3.851 4.170 0.000 0.000 0.051 247 I C 1.414 177.426 176.117 -0.176 0.000 0.619 247 I CA 2.555 63.755 61.300 -0.167 0.000 0.844 247 I CB -1.029 36.856 38.000 -0.191 0.000 0.772 247 I HN 0.903 nan 8.210 nan 0.000 0.161 248 K N 1.463 121.780 120.400 -0.137 0.000 2.393 248 K HA 0.350 4.670 4.320 0.000 0.000 0.241 248 K C -0.057 176.492 176.600 -0.086 0.000 1.055 248 K CA -0.569 55.651 56.287 -0.112 0.000 0.951 248 K CB 1.071 33.510 32.500 -0.101 0.000 1.285 248 K HN 0.076 nan 8.250 nan 0.000 0.500 249 E N 1.184 121.343 120.200 -0.069 0.000 2.376 249 E HA 0.012 4.362 4.350 0.000 0.000 0.266 249 E C -0.805 175.759 176.600 -0.060 0.000 1.009 249 E CA 0.207 56.572 56.400 -0.059 0.000 0.902 249 E CB 0.751 30.423 29.700 -0.047 0.000 0.972 249 E HN 0.451 nan 8.360 nan 0.000 0.439 250 T N 4.475 118.991 114.554 -0.063 0.000 2.923 250 T HA -0.068 4.282 4.350 0.000 0.000 0.304 250 T C 0.041 174.714 174.700 -0.046 0.000 1.044 250 T CA 0.591 62.655 62.100 -0.060 0.000 1.141 250 T CB 0.275 69.105 68.868 -0.063 0.000 1.023 250 T HN 0.354 nan 8.240 nan 0.000 0.533 251 Q N 1.803 121.579 119.800 -0.041 0.000 2.365 251 Q HA 0.477 4.817 4.340 0.000 0.000 0.269 251 Q C -0.506 175.480 176.000 -0.024 0.000 1.061 251 Q CA -0.910 54.874 55.803 -0.032 0.000 0.816 251 Q CB 2.688 31.407 28.738 -0.031 0.000 1.325 251 Q HN 0.457 nan 8.270 nan 0.000 0.446 252 K N 0.771 121.159 120.400 -0.020 0.000 2.164 252 K HA 0.588 4.908 4.320 0.000 0.000 0.258 252 K C -1.086 175.506 176.600 -0.014 0.000 0.951 252 K CA -0.151 56.127 56.287 -0.015 0.000 0.844 252 K CB 1.610 34.100 32.500 -0.015 0.000 1.099 252 K HN 0.531 nan 8.250 nan 0.000 0.435 253 S N 1.136 116.830 115.700 -0.010 0.000 2.615 253 S HA 0.514 4.984 4.470 0.000 0.000 0.269 253 S C -1.674 172.915 174.600 -0.017 0.000 1.161 253 S CA -0.691 57.502 58.200 -0.013 0.000 0.817 253 S CB 1.390 64.583 63.200 -0.011 0.000 1.131 253 S HN 0.715 nan 8.310 nan 0.000 0.467 254 T N -0.326 114.213 114.554 -0.024 0.000 2.841 254 T HA 0.568 4.918 4.350 0.000 0.000 0.283 254 T C 0.354 175.028 174.700 -0.043 0.000 1.000 254 T CA -0.637 61.441 62.100 -0.035 0.000 0.977 254 T CB 0.596 69.444 68.868 -0.032 0.000 0.979 254 T HN 0.861 nan 8.240 nan 0.000 0.446 255 C N 2.450 121.711 119.300 -0.065 0.000 2.703 255 C HA 0.549 5.009 4.460 0.000 0.000 0.411 255 C C 1.365 176.321 174.990 -0.058 0.000 1.290 255 C CA 0.467 59.440 59.018 -0.075 0.000 2.054 255 C CB -0.157 27.510 27.740 -0.123 0.000 2.732 255 C HN 1.098 nan 8.230 nan 0.000 0.650 256 T N 2.093 116.617 114.554 -0.049 0.000 3.488 256 T HA 0.442 4.792 4.350 0.000 0.000 0.312 256 T C -0.213 174.465 174.700 -0.036 0.000 0.931 256 T CA 0.597 62.674 62.100 -0.038 0.000 0.982 256 T CB -0.363 68.488 68.868 -0.028 0.000 1.198 256 T HN 1.435 nan 8.240 nan 0.000 0.545 257 G N 0.219 108.992 108.800 -0.046 0.000 2.358 257 G HA2 0.447 4.407 3.960 0.000 0.000 0.301 257 G HA3 0.447 4.407 3.960 0.000 0.000 0.301 257 G C -2.070 172.797 174.900 -0.055 0.000 1.539 257 G CA -0.423 44.651 45.100 -0.043 0.000 0.893 257 G HN 0.194 nan 8.290 nan 0.000 0.636 258 V N 1.398 121.279 119.914 -0.056 0.000 2.757 258 V HA 0.305 4.425 4.120 0.000 0.000 0.262 258 V C -0.110 175.940 176.094 -0.072 0.000 0.971 258 V CA -0.736 61.523 62.300 -0.070 0.000 0.906 258 V CB 0.992 32.766 31.823 -0.082 0.000 1.056 258 V HN 0.810 nan 8.190 nan 0.000 0.489 259 E N 3.376 123.527 120.200 -0.081 0.000 2.280 259 E HA 0.671 5.021 4.350 0.000 0.000 0.264 259 E C -0.430 176.079 176.600 -0.152 0.000 1.064 259 E CA -1.043 55.304 56.400 -0.088 0.000 0.900 259 E CB 1.892 31.550 29.700 -0.070 0.000 1.123 259 E HN 0.452 nan 8.360 nan 0.000 0.418 260 M N 2.076 121.575 119.600 -0.168 0.000 1.956 260 M HA 0.265 4.745 4.480 0.000 0.000 0.256 260 M C -1.820 174.467 176.300 -0.022 0.000 0.869 260 M CA -0.626 54.510 55.300 -0.274 0.000 0.886 260 M CB -0.538 31.676 32.600 -0.643 0.000 1.739 260 M HN 0.602 nan 8.290 nan 0.000 0.381 261 F N 3.632 123.499 119.950 -0.138 0.000 2.535 261 F HA -0.270 4.257 4.527 0.000 0.000 0.386 261 F C 0.805 176.589 175.800 -0.027 0.000 1.115 261 F CA 1.015 58.981 58.000 -0.056 0.000 1.261 261 F CB -0.771 38.243 39.000 0.022 0.000 1.785 261 F HN 0.815 nan 8.300 nan 0.000 0.793 262 R N -1.065 119.476 120.500 0.069 0.000 3.973 262 R HA -0.265 4.075 4.340 0.000 0.000 0.322 262 R C -0.367 175.980 176.300 0.078 0.000 1.238 262 R CA 1.819 57.949 56.100 0.050 0.000 0.937 262 R CB -1.102 29.236 30.300 0.062 0.000 1.340 262 R HN 0.541 nan 8.270 nan 0.000 0.552 263 K N 1.232 121.695 120.400 0.104 0.000 2.425 263 K HA 0.306 4.626 4.320 0.000 0.000 0.259 263 K C 0.175 176.836 176.600 0.101 0.000 0.978 263 K CA -0.701 55.669 56.287 0.140 0.000 0.883 263 K CB 1.917 34.584 32.500 0.279 0.000 1.110 263 K HN 0.058 nan 8.250 nan 0.000 0.436 264 L N 3.763 125.028 121.223 0.071 0.000 2.586 264 L HA -0.050 4.290 4.340 0.000 0.000 0.307 264 L C -0.993 175.913 176.870 0.060 0.000 1.274 264 L CA 0.700 55.566 54.840 0.044 0.000 0.857 264 L CB 0.293 42.374 42.059 0.037 0.000 1.099 264 L HN 0.644 nan 8.230 nan 0.000 0.525 265 L N 3.102 124.339 121.223 0.023 0.000 2.568 265 L HA 0.320 4.660 4.340 0.000 0.000 0.257 265 L C -0.541 176.326 176.870 -0.004 0.000 1.024 265 L CA -0.820 54.035 54.840 0.024 0.000 0.854 265 L CB 2.070 44.123 42.059 -0.011 0.000 1.460 265 L HN 0.603 nan 8.230 nan 0.000 0.409 266 D N -0.163 120.235 120.400 -0.005 0.000 2.449 266 D HA 0.204 4.844 4.640 0.000 0.000 0.210 266 D C -0.270 176.004 176.300 -0.044 0.000 1.094 266 D CA 0.526 54.512 54.000 -0.023 0.000 0.846 266 D CB 1.329 42.120 40.800 -0.014 0.000 1.003 266 D HN 0.452 nan 8.370 nan 0.000 0.504 267 E N -1.022 119.153 120.200 -0.041 0.000 2.458 267 E HA 0.648 4.998 4.350 0.000 0.000 0.278 267 E C -0.729 175.834 176.600 -0.062 0.000 1.004 267 E CA -0.994 55.370 56.400 -0.061 0.000 0.823 267 E CB 2.541 32.216 29.700 -0.042 0.000 1.396 267 E HN -0.034 nan 8.360 nan 0.000 0.463 268 G N 1.669 110.430 108.800 -0.065 0.000 2.738 268 G HA2 0.353 4.313 3.960 0.000 0.000 0.281 268 G HA3 0.353 4.313 3.960 0.000 0.000 0.281 268 G C -0.884 174.013 174.900 -0.005 0.000 1.527 268 G CA -0.711 44.359 45.100 -0.051 0.000 1.132 268 G HN 0.173 nan 8.290 nan 0.000 0.569 269 R N 2.131 122.618 120.500 -0.021 0.000 2.500 269 R HA 0.752 5.092 4.340 0.000 0.000 0.277 269 R C 0.485 176.779 176.300 -0.009 0.000 1.026 269 R CA -0.623 55.479 56.100 0.004 0.000 1.058 269 R CB 0.442 30.742 30.300 0.000 0.000 1.078 269 R HN 0.700 nan 8.270 nan 0.000 0.509 270 A N 0.582 123.412 122.820 0.017 0.000 2.622 270 A HA 0.268 4.588 4.320 0.000 0.000 0.235 270 A C 1.500 179.069 177.584 -0.026 0.000 1.013 270 A CA 1.309 53.346 52.037 0.001 0.000 0.765 270 A CB -0.896 18.109 19.000 0.009 0.000 0.921 270 A HN 1.369 nan 8.150 nan 0.000 0.506 271 G N 1.404 110.185 108.800 -0.032 0.000 2.176 271 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 271 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 271 G C -0.095 174.719 174.900 -0.143 0.000 0.979 271 G CA 0.538 45.621 45.100 -0.029 0.000 0.641 271 G HN 1.004 nan 8.290 nan 0.000 0.530 272 E N 0.399 120.456 120.200 -0.240 0.000 2.133 272 E HA 0.424 4.774 4.350 0.000 0.000 0.274 272 E C -0.453 176.011 176.600 -0.227 0.000 0.930 272 E CA -0.803 55.321 56.400 -0.460 0.000 0.770 272 E CB 1.019 30.447 29.700 -0.453 0.000 1.104 272 E HN 0.226 nan 8.360 nan 0.000 0.403 273 N N 2.407 121.013 118.700 -0.157 0.000 2.420 273 N HA 0.167 4.908 4.740 0.000 0.000 0.262 273 N C -0.914 174.450 175.510 -0.244 0.000 1.144 273 N CA -0.139 52.823 53.050 -0.146 0.000 0.952 273 N CB 0.691 39.102 38.487 -0.127 0.000 1.081 273 N HN 0.352 nan 8.380 nan 0.000 0.480 274 V N 0.417 120.211 119.914 -0.200 0.000 3.160 274 V HA 0.947 5.067 4.120 0.000 0.000 0.310 274 V C 0.230 176.232 176.094 -0.152 0.000 1.181 274 V CA -0.857 61.318 62.300 -0.209 0.000 1.047 274 V CB 1.432 33.159 31.823 -0.161 0.000 1.068 274 V HN 0.506 nan 8.190 nan 0.000 0.441 275 G N 0.112 108.827 108.800 -0.141 0.000 2.441 275 G HA2 0.694 4.654 3.960 0.000 0.000 0.334 275 G HA3 0.694 4.654 3.960 0.000 0.000 0.334 275 G C -1.133 173.739 174.900 -0.047 0.000 1.161 275 G CA -0.733 44.320 45.100 -0.079 0.000 0.935 275 G HN 1.193 nan 8.290 nan 0.000 0.488 276 V N 0.712 120.618 119.914 -0.013 0.000 3.102 276 V HA 0.376 4.496 4.120 0.000 0.000 0.312 276 V C 0.304 176.394 176.094 -0.006 0.000 1.135 276 V CA -0.628 61.663 62.300 -0.014 0.000 1.022 276 V CB 1.939 33.767 31.823 0.009 0.000 1.056 276 V HN 0.603 nan 8.190 nan 0.000 0.436 277 L N 1.789 123.002 121.223 -0.017 0.000 2.425 277 L HA 0.444 4.784 4.340 0.000 0.000 0.215 277 L C 0.351 177.217 176.870 -0.008 0.000 1.065 277 L CA 0.770 55.604 54.840 -0.010 0.000 0.842 277 L CB -0.271 41.777 42.059 -0.018 0.000 1.033 277 L HN 0.582 nan 8.230 nan 0.000 0.474 278 L N 1.896 123.111 121.223 -0.014 0.000 3.280 278 L HA -0.240 4.100 4.340 0.000 0.000 0.546 278 L C 0.641 177.505 176.870 -0.011 0.000 1.001 278 L CA 1.023 55.856 54.840 -0.011 0.000 1.238 278 L CB -1.714 40.343 42.059 -0.004 0.000 1.074 278 L HN 0.583 nan 8.230 nan 0.000 0.581 279 R N 1.865 122.357 120.500 -0.015 0.000 2.531 279 R HA 0.591 4.932 4.340 0.000 0.000 0.273 279 R C 1.181 177.474 176.300 -0.012 0.000 1.070 279 R CA 0.141 56.234 56.100 -0.013 0.000 1.112 279 R CB 0.827 31.118 30.300 -0.015 0.000 1.049 279 R HN 0.828 nan 8.270 nan 0.000 0.508 280 G N 1.600 110.393 108.800 -0.011 0.000 2.234 280 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 280 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 280 G C -0.110 174.782 174.900 -0.012 0.000 0.987 280 G CA 0.341 45.434 45.100 -0.012 0.000 0.625 280 G HN 0.510 nan 8.290 nan 0.000 0.532 281 I N 2.254 122.817 120.570 -0.012 0.000 2.325 281 I HA 0.392 4.562 4.170 0.000 0.000 0.291 281 I C 0.777 176.887 176.117 -0.012 0.000 1.019 281 I CA -0.356 60.935 61.300 -0.014 0.000 1.302 281 I CB 1.299 39.290 38.000 -0.015 0.000 1.401 281 I HN 0.128 nan 8.210 nan 0.000 0.485 282 K N 4.879 125.270 120.400 -0.015 0.000 2.127 282 K HA 0.382 4.702 4.320 0.000 0.000 0.240 282 K C 1.177 177.767 176.600 -0.018 0.000 1.024 282 K CA -0.892 55.386 56.287 -0.013 0.000 0.918 282 K CB 0.792 33.284 32.500 -0.014 0.000 1.108 282 K HN 0.329 nan 8.250 nan 0.000 0.485 283 R N 1.925 122.415 120.500 -0.017 0.000 2.073 283 R HA -0.118 4.222 4.340 0.000 0.000 0.234 283 R C 0.780 177.057 176.300 -0.038 0.000 1.134 283 R CA 1.569 57.652 56.100 -0.028 0.000 0.952 283 R CB -0.244 30.041 30.300 -0.024 0.000 0.850 283 R HN 0.792 nan 8.270 nan 0.000 0.433 284 E N 1.110 121.291 120.200 -0.032 0.000 2.773 284 E HA -0.041 4.309 4.350 0.000 0.000 0.302 284 E C -0.414 176.163 176.600 -0.038 0.000 1.574 284 E CA 0.408 56.787 56.400 -0.036 0.000 1.775 284 E CB -0.091 29.591 29.700 -0.029 0.000 1.413 284 E HN 0.407 nan 8.360 nan 0.000 0.471 285 E N 0.214 120.389 120.200 -0.042 0.000 2.671 285 E HA 0.314 4.664 4.350 0.000 0.000 0.204 285 E C -0.153 176.417 176.600 -0.050 0.000 0.940 285 E CA -0.083 56.291 56.400 -0.043 0.000 1.328 285 E CB 0.955 30.635 29.700 -0.034 0.000 1.214 285 E HN 0.270 nan 8.360 nan 0.000 0.624 286 I N 1.905 122.442 120.570 -0.054 0.000 2.802 286 I HA 0.281 4.451 4.170 0.000 0.000 0.298 286 I C -1.807 174.268 176.117 -0.071 0.000 1.176 286 I CA -0.566 60.699 61.300 -0.059 0.000 1.025 286 I CB 1.796 39.768 38.000 -0.047 0.000 1.243 286 I HN -0.005 nan 8.210 nan 0.000 0.424 287 E N 5.741 125.895 120.200 -0.076 0.000 2.445 287 E HA 0.381 4.731 4.350 0.000 0.000 0.279 287 E C -1.209 175.345 176.600 -0.077 0.000 1.018 287 E CA -1.161 55.189 56.400 -0.084 0.000 0.816 287 E CB 1.235 30.884 29.700 -0.086 0.000 1.356 287 E HN 0.527 nan 8.360 nan 0.000 0.462 288 R N -0.016 120.437 120.500 -0.078 0.000 2.585 288 R HA 0.242 4.582 4.340 0.000 0.000 0.275 288 R C 0.619 176.890 176.300 -0.047 0.000 1.018 288 R CA 1.902 57.965 56.100 -0.061 0.000 1.072 288 R CB -0.110 30.156 30.300 -0.057 0.000 0.953 288 R HN 0.928 nan 8.270 nan 0.000 0.419 289 G N 2.355 111.135 108.800 -0.033 0.000 2.339 289 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 289 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 289 G C -0.194 174.684 174.900 -0.037 0.000 1.015 289 G CA -0.227 44.861 45.100 -0.021 0.000 0.635 289 G HN 0.604 nan 8.290 nan 0.000 0.499 290 Q N 0.751 120.518 119.800 -0.054 0.000 2.394 290 Q HA 0.507 4.847 4.340 0.000 0.000 0.248 290 Q C 0.397 176.360 176.000 -0.061 0.000 0.992 290 Q CA 0.258 56.023 55.803 -0.064 0.000 0.888 290 Q CB 2.188 30.885 28.738 -0.067 0.000 1.257 290 Q HN 0.892 nan 8.270 nan 0.000 0.462 291 V N -0.166 119.705 119.914 -0.072 0.000 2.581 291 V HA 0.556 4.676 4.120 0.000 0.000 0.303 291 V C -0.782 175.271 176.094 -0.068 0.000 1.041 291 V CA -1.120 61.129 62.300 -0.085 0.000 0.907 291 V CB 1.319 33.077 31.823 -0.109 0.000 0.994 291 V HN 0.515 nan 8.190 nan 0.000 0.442 292 L N 4.076 125.261 121.223 -0.064 0.000 2.289 292 L HA 0.957 5.297 4.340 0.000 0.000 0.285 292 L C 0.292 177.153 176.870 -0.016 0.000 1.049 292 L CA 0.641 55.504 54.840 0.038 0.000 0.804 292 L CB 0.975 43.129 42.059 0.157 0.000 1.195 292 L HN 1.306 nan 8.230 nan 0.000 0.428 293 A N 3.632 126.523 122.820 0.118 0.000 2.536 293 A HA 0.461 4.781 4.320 0.000 0.000 0.293 293 A C -1.229 176.500 177.584 0.241 0.000 1.119 293 A CA -0.847 51.265 52.037 0.125 0.000 0.654 293 A CB 0.787 19.747 19.000 -0.067 0.000 1.291 293 A HN 0.510 nan 8.150 nan 0.000 0.439 294 K N 0.862 121.395 120.400 0.221 0.000 2.412 294 K HA 0.328 4.648 4.320 0.000 0.000 0.284 294 K C -2.441 174.200 176.600 0.067 0.000 1.046 294 K CA -1.200 55.173 56.287 0.144 0.000 0.999 294 K CB 0.069 32.640 32.500 0.118 0.000 0.941 294 K HN 0.275 nan 8.250 nan 0.000 0.474 295 P HA -0.074 nan 4.420 nan 0.000 0.261 295 P C 0.225 177.530 177.300 0.008 0.000 1.173 295 P CA 1.153 64.263 63.100 0.017 0.000 0.760 295 P CB 0.590 32.295 31.700 0.009 0.000 0.783 296 G N 2.405 111.203 108.800 -0.004 0.000 2.162 296 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 296 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 296 G C 0.784 175.681 174.900 -0.006 0.000 0.976 296 G CA 0.667 45.762 45.100 -0.008 0.000 0.655 296 G HN 0.622 nan 8.290 nan 0.000 0.533 297 T N -2.348 112.203 114.554 -0.004 0.000 3.060 297 T HA 0.643 4.993 4.350 0.000 0.000 0.249 297 T C 0.646 175.336 174.700 -0.016 0.000 1.079 297 T CA 0.691 62.788 62.100 -0.004 0.000 1.013 297 T CB 0.739 69.609 68.868 0.002 0.000 0.975 297 T HN 1.139 nan 8.240 nan 0.000 0.518 298 I N 0.554 121.106 120.570 -0.029 0.000 2.715 298 I HA 0.427 4.597 4.170 0.000 0.000 0.288 298 I C -1.862 174.207 176.117 -0.079 0.000 1.371 298 I CA -0.843 60.429 61.300 -0.046 0.000 1.056 298 I CB 1.781 39.744 38.000 -0.062 0.000 1.339 298 I HN -0.167 nan 8.210 nan 0.000 0.425 299 K N 7.720 128.056 120.400 -0.107 0.000 2.238 299 K HA 0.688 5.008 4.320 0.000 0.000 0.239 299 K C -2.637 173.718 176.600 -0.408 0.000 0.987 299 K CA -1.901 54.251 56.287 -0.225 0.000 0.857 299 K CB 1.601 33.966 32.500 -0.225 0.000 1.154 299 K HN 0.318 nan 8.250 nan 0.000 0.439 300 P HA 0.358 nan 4.420 nan 0.000 0.281 300 P C -0.772 176.079 177.300 -0.748 0.000 1.264 300 P CA -0.132 62.706 63.100 -0.438 0.000 0.824 300 P CB 1.314 32.863 31.700 -0.252 0.000 1.092 301 H N -1.251 117.746 119.070 -0.122 0.000 2.990 301 H HA 0.326 4.882 4.556 0.000 0.000 0.336 301 H C 0.061 175.349 175.328 -0.067 0.000 1.306 301 H CA -0.296 55.698 56.048 -0.090 0.000 1.118 301 H CB 1.788 31.486 29.762 -0.107 0.000 1.856 301 H HN 0.278 nan 8.280 nan 0.000 0.538 302 T N -0.297 114.342 114.554 0.142 0.000 3.176 302 T HA 0.119 4.469 4.350 0.000 0.000 0.259 302 T C 0.449 175.219 174.700 0.116 0.000 0.978 302 T CA 0.091 62.244 62.100 0.087 0.000 1.050 302 T CB 1.235 70.129 68.868 0.043 0.000 1.136 302 T HN 0.178 nan 8.240 nan 0.000 0.465 303 K N 1.220 121.684 120.400 0.107 0.000 2.207 303 K HA 0.613 4.933 4.320 0.000 0.000 0.255 303 K C -1.741 174.940 176.600 0.136 0.000 0.941 303 K CA -0.897 55.408 56.287 0.029 0.000 0.825 303 K CB 1.132 33.617 32.500 -0.025 0.000 1.119 303 K HN 0.285 nan 8.250 nan 0.000 0.430 304 F N -0.416 119.474 119.950 -0.100 0.000 2.690 304 F HA 0.316 4.843 4.527 0.000 0.000 0.311 304 F C -1.163 174.616 175.800 -0.035 0.000 1.111 304 F CA -1.074 56.878 58.000 -0.080 0.000 1.003 304 F CB 0.791 39.736 39.000 -0.093 0.000 1.283 304 F HN 0.398 nan 8.300 nan 0.000 0.442 305 E N 2.250 122.479 120.200 0.049 0.000 2.354 305 E HA 0.531 4.881 4.350 0.000 0.000 0.269 305 E C -0.451 176.275 176.600 0.210 0.000 1.036 305 E CA -0.389 56.029 56.400 0.031 0.000 0.876 305 E CB 1.561 31.298 29.700 0.062 0.000 1.009 305 E HN 0.766 nan 8.360 nan 0.000 0.416 306 S N 2.010 117.827 115.700 0.194 0.000 2.704 306 S HA 0.473 4.944 4.470 0.000 0.000 0.296 306 S C -0.692 174.071 174.600 0.272 0.000 1.138 306 S CA -1.022 57.408 58.200 0.382 0.000 0.875 306 S CB 1.750 65.353 63.200 0.672 0.000 1.151 306 S HN 0.462 nan 8.310 nan 0.000 0.500 307 E N 0.574 120.934 120.200 0.267 0.000 2.235 307 E HA 0.598 4.948 4.350 0.000 0.000 0.252 307 E C -1.561 175.139 176.600 0.167 0.000 0.886 307 E CA -0.667 55.840 56.400 0.177 0.000 0.767 307 E CB 1.916 31.691 29.700 0.124 0.000 1.205 307 E HN 0.505 nan 8.360 nan 0.000 0.421 308 V N 3.035 123.062 119.914 0.190 0.000 2.735 308 V HA 0.309 4.429 4.120 0.000 0.000 0.310 308 V C -1.011 175.197 176.094 0.191 0.000 1.061 308 V CA -1.035 61.370 62.300 0.174 0.000 0.913 308 V CB 1.568 33.543 31.823 0.254 0.000 1.005 308 V HN 0.632 nan 8.190 nan 0.000 0.428 309 Y N 4.755 125.079 120.300 0.040 0.000 2.353 309 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 309 Y C -0.112 175.822 175.900 0.056 0.000 0.972 309 Y CA -0.977 57.146 58.100 0.039 0.000 1.157 309 Y CB 0.958 39.423 38.460 0.010 0.000 1.157 309 Y HN 0.489 nan 8.280 nan 0.000 0.495 310 I N 8.640 128.929 120.570 -0.467 0.000 2.308 310 I HA 0.090 4.260 4.170 0.000 0.000 0.293 310 I C 0.119 175.753 176.117 -0.804 0.000 1.078 310 I CA -0.355 60.708 61.300 -0.395 0.000 1.292 310 I CB -0.037 37.920 38.000 -0.072 0.000 1.423 310 I HN 0.639 nan 8.210 nan 0.000 0.493 311 L N 5.155 125.983 121.223 -0.658 0.000 2.492 311 L HA 0.133 4.473 4.340 0.000 0.000 0.280 311 L C 1.174 177.913 176.870 -0.220 0.000 1.240 311 L CA -0.194 54.366 54.840 -0.467 0.000 0.831 311 L CB -0.249 41.737 42.059 -0.121 0.000 1.100 311 L HN 0.688 nan 8.230 nan 0.000 0.505 312 S N 0.265 115.925 115.700 -0.066 0.000 2.713 312 S HA 0.338 4.808 4.470 0.000 0.000 0.277 312 S C 0.677 175.292 174.600 0.025 0.000 1.168 312 S CA -0.828 57.371 58.200 -0.002 0.000 0.994 312 S CB 1.480 64.710 63.200 0.049 0.000 1.054 312 S HN 0.578 nan 8.310 nan 0.000 0.555 313 K N 1.082 121.509 120.400 0.044 0.000 2.026 313 K HA -0.044 4.276 4.320 0.000 0.000 0.208 313 K C 1.255 177.880 176.600 0.042 0.000 1.048 313 K CA 1.748 58.069 56.287 0.057 0.000 0.929 313 K CB -0.686 31.849 32.500 0.058 0.000 0.713 313 K HN 0.597 nan 8.250 nan 0.000 0.439 314 D N 1.040 121.462 120.400 0.037 0.000 2.411 314 D HA -0.153 4.487 4.640 0.000 0.000 0.226 314 D C 0.372 176.697 176.300 0.041 0.000 0.988 314 D CA 0.917 54.935 54.000 0.030 0.000 0.938 314 D CB 0.058 40.875 40.800 0.028 0.000 0.883 314 D HN 0.506 nan 8.370 nan 0.000 0.525 315 E N -0.879 119.355 120.200 0.056 0.000 2.676 315 E HA 0.281 4.631 4.350 0.000 0.000 0.222 315 E C 0.701 177.343 176.600 0.071 0.000 0.968 315 E CA -0.162 56.283 56.400 0.075 0.000 1.090 315 E CB 1.324 31.083 29.700 0.098 0.000 1.066 315 E HN 0.119 nan 8.360 nan 0.000 0.496 316 G N 1.288 110.124 108.800 0.060 0.000 2.248 316 G HA2 -0.202 3.758 3.960 0.000 0.000 0.263 316 G HA3 -0.202 3.758 3.960 0.000 0.000 0.263 316 G C 0.257 175.183 174.900 0.043 0.000 1.082 316 G CA -0.062 45.073 45.100 0.058 0.000 0.863 316 G HN 0.445 nan 8.290 nan 0.000 0.495 317 G N -1.088 107.736 108.800 0.041 0.000 3.119 317 G HA2 0.748 4.708 3.960 0.000 0.000 0.206 317 G HA3 0.748 4.708 3.960 0.000 0.000 0.206 317 G C 0.375 175.308 174.900 0.055 0.000 1.313 317 G CA -0.815 44.299 45.100 0.023 0.000 1.010 317 G HN 0.525 nan 8.290 nan 0.000 0.578 318 R N -0.646 119.862 120.500 0.013 0.000 2.822 318 R HA 0.258 4.598 4.340 0.000 0.000 0.277 318 R C 0.645 176.965 176.300 0.033 0.000 1.102 318 R CA 0.205 56.288 56.100 -0.029 0.000 1.207 318 R CB 0.121 30.369 30.300 -0.087 0.000 1.139 318 R HN 0.831 nan 8.270 nan 0.000 0.557 319 H N -2.503 116.559 119.070 -0.013 0.000 3.540 319 H HA 0.112 4.668 4.556 0.000 0.000 0.259 319 H C -0.367 174.949 175.328 -0.020 0.000 1.197 319 H CA -0.140 55.899 56.048 -0.015 0.000 1.136 319 H CB 0.518 30.276 29.762 -0.006 0.000 1.605 319 H HN 0.546 nan 8.280 nan 0.000 0.657 320 T N 0.612 114.983 114.554 -0.306 0.000 2.863 320 T HA 0.477 4.827 4.350 0.000 0.000 0.285 320 T C -2.933 171.664 174.700 -0.170 0.000 1.009 320 T CA -1.895 60.090 62.100 -0.192 0.000 0.989 320 T CB 3.357 72.093 68.868 -0.221 0.000 1.004 320 T HN -0.054 nan 8.240 nan 0.000 0.455 321 P HA 0.326 nan 4.420 nan 0.000 0.271 321 P C -0.785 176.312 177.300 -0.339 0.000 1.244 321 P CA -0.391 62.500 63.100 -0.349 0.000 0.793 321 P CB 0.315 31.704 31.700 -0.517 0.000 0.984 322 F N -1.397 118.203 119.950 -0.585 0.000 2.593 322 F HA 0.794 5.321 4.527 0.000 0.000 0.320 322 F C -1.180 174.351 175.800 -0.449 0.000 1.060 322 F CA -1.194 56.542 58.000 -0.441 0.000 0.940 322 F CB 0.977 39.571 39.000 -0.677 0.000 1.268 322 F HN 0.098 nan 8.300 nan 0.000 0.475 323 F N -0.697 119.355 119.950 0.170 0.000 2.849 323 F HA 0.593 5.120 4.527 0.000 0.000 0.341 323 F C -0.269 175.662 175.800 0.218 0.000 1.185 323 F CA -1.916 56.142 58.000 0.096 0.000 1.007 323 F CB 0.067 39.081 39.000 0.025 0.000 1.454 323 F HN 0.235 nan 8.300 nan 0.000 0.518 324 K N 0.534 121.156 120.400 0.370 0.000 2.543 324 K HA 0.352 4.672 4.320 0.000 0.000 0.279 324 K C 0.830 177.570 176.600 0.233 0.000 1.001 324 K CA 1.505 57.939 56.287 0.245 0.000 1.088 324 K CB -0.605 31.985 32.500 0.149 0.000 0.863 324 K HN 0.869 nan 8.250 nan 0.000 0.488 325 G N 2.295 111.219 108.800 0.207 0.000 2.234 325 G HA2 -0.322 3.638 3.960 0.000 0.000 0.235 325 G HA3 -0.322 3.638 3.960 0.000 0.000 0.235 325 G C 0.037 175.070 174.900 0.222 0.000 0.997 325 G CA 0.066 45.265 45.100 0.165 0.000 0.623 325 G HN 0.678 nan 8.290 nan 0.000 0.514 326 Y N 2.689 123.078 120.300 0.147 0.000 2.811 326 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 326 Y C 1.066 176.979 175.900 0.021 0.000 1.247 326 Y CA 0.598 58.742 58.100 0.074 0.000 1.526 326 Y CB 0.358 38.828 38.460 0.017 0.000 1.284 326 Y HN 0.418 nan 8.280 nan 0.000 0.586 327 R N 6.956 127.282 120.500 -0.290 0.000 2.734 327 R HA 0.395 4.735 4.340 0.000 0.000 0.268 327 R C -3.200 172.839 176.300 -0.435 0.000 1.785 327 R CA -1.646 54.276 56.100 -0.298 0.000 1.461 327 R CB 0.765 31.012 30.300 -0.088 0.000 1.308 327 R HN 0.341 nan 8.270 nan 0.000 0.586 328 P HA 0.207 nan 4.420 nan 0.000 0.328 328 P C -0.898 176.220 177.300 -0.303 0.000 1.305 328 P CA -0.535 62.221 63.100 -0.574 0.000 0.745 328 P CB 0.725 31.919 31.700 -0.843 0.000 1.462 329 Q N -0.991 118.654 119.800 -0.258 0.000 2.322 329 Q HA 0.478 4.818 4.340 0.000 0.000 0.265 329 Q C -1.117 174.760 176.000 -0.205 0.000 0.985 329 Q CA -0.043 55.674 55.803 -0.143 0.000 0.849 329 Q CB 0.802 29.466 28.738 -0.123 0.000 1.274 329 Q HN 0.254 nan 8.270 nan 0.000 0.449 330 F N 2.239 122.098 119.950 -0.152 0.000 2.391 330 F HA 0.330 4.857 4.527 0.000 0.000 0.359 330 F C -0.379 175.232 175.800 -0.315 0.000 1.122 330 F CA -0.633 57.249 58.000 -0.196 0.000 1.120 330 F CB 0.617 39.408 39.000 -0.348 0.000 1.142 330 F HN 0.477 nan 8.300 nan 0.000 0.483 331 Y N 3.605 123.813 120.300 -0.155 0.000 2.383 331 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 331 Y C -0.528 175.275 175.900 -0.160 0.000 0.986 331 Y CA -0.428 57.619 58.100 -0.089 0.000 1.175 331 Y CB 0.473 38.911 38.460 -0.037 0.000 1.152 331 Y HN 0.433 nan 8.280 nan 0.000 0.511 332 F N 4.413 124.463 119.950 0.167 0.000 2.434 332 F HA 0.448 4.975 4.527 0.000 0.000 0.355 332 F C 0.573 176.419 175.800 0.076 0.000 1.115 332 F CA -0.911 57.162 58.000 0.122 0.000 1.010 332 F CB 0.835 39.859 39.000 0.040 0.000 1.234 332 F HN 0.628 nan 8.300 nan 0.000 0.439 333 R N -0.209 120.450 120.500 0.266 0.000 3.950 333 R HA -0.271 4.069 4.340 0.000 0.000 0.351 333 R C 1.400 177.776 176.300 0.126 0.000 0.245 333 R CA 2.059 58.250 56.100 0.152 0.000 1.155 333 R CB -1.610 28.750 30.300 0.101 0.000 0.980 333 R HN 0.644 nan 8.270 nan 0.000 0.569 334 T N -0.151 114.456 114.554 0.088 0.000 3.235 334 T HA 0.198 4.548 4.350 0.000 0.000 0.251 334 T C 0.568 175.308 174.700 0.066 0.000 1.060 334 T CA 0.816 62.957 62.100 0.068 0.000 0.949 334 T CB -0.247 68.641 68.868 0.033 0.000 1.020 334 T HN 0.716 nan 8.240 nan 0.000 0.564 335 T N -1.484 113.119 114.554 0.081 0.000 2.637 335 T HA 0.584 4.934 4.350 0.000 0.000 0.303 335 T C -2.268 172.386 174.700 -0.076 0.000 1.288 335 T CA -0.680 61.430 62.100 0.017 0.000 1.040 335 T CB 1.719 70.586 68.868 -0.002 0.000 1.644 335 T HN 0.311 nan 8.240 nan 0.000 0.480 336 D N -1.040 119.219 120.400 -0.235 0.000 2.570 336 D HA 0.690 5.330 4.640 0.000 0.000 0.244 336 D C -1.255 174.941 176.300 -0.174 0.000 1.178 336 D CA -0.897 52.826 54.000 -0.462 0.000 0.881 336 D CB 1.837 41.850 40.800 -1.311 0.000 1.453 336 D HN 0.955 nan 8.370 nan 0.000 0.447 337 V N -0.746 119.118 119.914 -0.083 0.000 3.000 337 V HA 0.471 4.591 4.120 0.000 0.000 0.300 337 V C -1.064 175.059 176.094 0.048 0.000 1.251 337 V CA -0.362 61.946 62.300 0.013 0.000 0.972 337 V CB 2.026 33.913 31.823 0.107 0.000 1.065 337 V HN 0.766 nan 8.190 nan 0.000 0.431 338 T N 5.337 119.882 114.554 -0.015 0.000 2.870 338 T HA 0.631 4.981 4.350 0.000 0.000 0.300 338 T C 0.250 174.960 174.700 0.017 0.000 0.989 338 T CA 0.698 62.803 62.100 0.008 0.000 1.139 338 T CB 0.808 69.640 68.868 -0.060 0.000 0.920 338 T HN 1.305 nan 8.240 nan 0.000 0.537 339 G N 1.715 110.579 108.800 0.106 0.000 2.619 339 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 339 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 339 G C -0.876 174.021 174.900 -0.005 0.000 1.334 339 G CA -0.684 44.377 45.100 -0.065 0.000 0.934 339 G HN 0.600 nan 8.290 nan 0.000 0.476 340 T N 0.928 115.433 114.554 -0.083 0.000 2.867 340 T HA 0.531 4.882 4.350 0.000 0.000 0.282 340 T C 0.122 174.807 174.700 -0.026 0.000 1.000 340 T CA -0.087 61.995 62.100 -0.030 0.000 1.042 340 T CB 1.470 70.323 68.868 -0.026 0.000 0.973 340 T HN 0.294 nan 8.240 nan 0.000 0.465 341 I N 2.069 122.679 120.570 0.068 0.000 2.713 341 I HA 0.383 4.553 4.170 0.000 0.000 0.300 341 I C 0.565 176.746 176.117 0.107 0.000 1.009 341 I CA -0.185 61.187 61.300 0.120 0.000 1.305 341 I CB 0.906 39.079 38.000 0.288 0.000 1.430 341 I HN 0.632 nan 8.210 nan 0.000 0.546 342 E N 5.041 125.295 120.200 0.091 0.000 2.317 342 E HA 0.379 4.729 4.350 0.000 0.000 0.270 342 E C -1.559 175.089 176.600 0.081 0.000 0.899 342 E CA -0.482 55.960 56.400 0.071 0.000 0.814 342 E CB 0.988 30.697 29.700 0.015 0.000 1.296 342 E HN 0.463 nan 8.360 nan 0.000 0.404 343 L N 3.829 125.110 121.223 0.097 0.000 2.475 343 L HA 0.446 4.786 4.340 0.000 0.000 0.253 343 L C -1.975 174.920 176.870 0.042 0.000 1.198 343 L CA -1.938 52.944 54.840 0.071 0.000 0.814 343 L CB 0.152 42.243 42.059 0.053 0.000 1.134 343 L HN 0.466 nan 8.230 nan 0.000 0.478 344 P HA 0.094 nan 4.420 nan 0.000 0.280 344 P C -0.868 176.442 177.300 0.017 0.000 1.244 344 P CA -0.508 62.605 63.100 0.021 0.000 0.784 344 P CB 0.522 32.233 31.700 0.019 0.000 0.913 345 E N 2.130 122.339 120.200 0.016 0.000 2.606 345 E HA 0.154 4.504 4.350 0.000 0.000 0.248 345 E C 1.166 177.772 176.600 0.010 0.000 1.005 345 E CA 1.242 57.650 56.400 0.014 0.000 0.946 345 E CB -0.414 29.293 29.700 0.012 0.000 0.928 345 E HN 0.796 nan 8.360 nan 0.000 0.494 346 G N 1.892 110.697 108.800 0.008 0.000 2.181 346 G HA2 -0.157 3.803 3.960 0.000 0.000 0.152 346 G HA3 -0.157 3.803 3.960 0.000 0.000 0.152 346 G C -0.371 174.527 174.900 -0.004 0.000 1.026 346 G CA -0.164 44.938 45.100 0.003 0.000 0.699 346 G HN 0.421 nan 8.290 nan 0.000 0.497 347 V N -0.373 119.537 119.914 -0.006 0.000 2.851 347 V HA 0.455 4.575 4.120 0.000 0.000 0.290 347 V C 0.018 176.099 176.094 -0.021 0.000 1.330 347 V CA -0.646 61.638 62.300 -0.027 0.000 0.944 347 V CB 1.744 33.547 31.823 -0.033 0.000 1.090 347 V HN 0.150 nan 8.190 nan 0.000 0.436 348 E N 3.311 123.489 120.200 -0.038 0.000 2.434 348 E HA 0.314 4.664 4.350 0.000 0.000 0.207 348 E C 0.023 176.585 176.600 -0.063 0.000 0.929 348 E CA 0.603 57.005 56.400 0.004 0.000 1.001 348 E CB 1.232 30.955 29.700 0.038 0.000 1.016 348 E HN 0.831 nan 8.360 nan 0.000 0.502 349 M N -1.306 118.152 119.600 -0.238 0.000 2.644 349 M HA 0.559 5.039 4.480 0.000 0.000 0.273 349 M C -1.069 174.892 176.300 -0.565 0.000 1.253 349 M CA -1.088 53.882 55.300 -0.551 0.000 0.852 349 M CB 2.592 34.815 32.600 -0.629 0.000 1.708 349 M HN -0.354 nan 8.290 nan 0.000 0.471 350 V N 2.294 121.692 119.914 -0.860 0.000 2.483 350 V HA 0.558 4.678 4.120 0.000 0.000 0.297 350 V C -0.446 175.296 176.094 -0.586 0.000 1.027 350 V CA -0.565 61.263 62.300 -0.787 0.000 0.855 350 V CB 1.842 32.833 31.823 -1.386 0.000 0.995 350 V HN 0.836 nan 8.190 nan 0.000 0.424 351 M N 6.583 125.988 119.600 -0.325 0.000 2.318 351 M HA 0.455 4.935 4.480 0.000 0.000 0.347 351 M C -2.546 173.677 176.300 -0.128 0.000 1.175 351 M CA -2.523 52.653 55.300 -0.206 0.000 1.075 351 M CB 1.685 34.200 32.600 -0.141 0.000 1.614 351 M HN 0.290 nan 8.290 nan 0.000 0.456 352 P HA 0.090 nan 4.420 nan 0.000 0.262 352 P C 0.740 178.003 177.300 -0.063 0.000 1.182 352 P CA 0.984 64.043 63.100 -0.068 0.000 0.761 352 P CB 0.646 32.326 31.700 -0.033 0.000 0.795 353 G N 2.581 111.310 108.800 -0.118 0.000 2.349 353 G HA2 -0.182 3.778 3.960 0.000 0.000 0.213 353 G HA3 -0.182 3.778 3.960 0.000 0.000 0.213 353 G C 0.094 175.068 174.900 0.123 0.000 1.044 353 G CA -0.105 45.008 45.100 0.021 0.000 0.633 353 G HN 0.514 nan 8.290 nan 0.000 0.506 354 D N 1.528 121.942 120.400 0.022 0.000 2.346 354 D HA 0.371 5.011 4.640 0.000 0.000 0.236 354 D C 0.620 176.991 176.300 0.119 0.000 1.259 354 D CA 0.320 54.348 54.000 0.047 0.000 0.898 354 D CB 0.280 41.053 40.800 -0.044 0.000 1.178 354 D HN 0.347 nan 8.370 nan 0.000 0.457 355 N N -0.002 118.777 118.700 0.131 0.000 2.432 355 N HA 0.662 5.402 4.740 0.000 0.000 0.292 355 N C -0.830 174.736 175.510 0.095 0.000 1.193 355 N CA -0.485 52.666 53.050 0.169 0.000 0.878 355 N CB 2.334 40.910 38.487 0.148 0.000 1.252 355 N HN 0.268 nan 8.380 nan 0.000 0.520 356 I N -0.219 120.419 120.570 0.113 0.000 2.828 356 I HA 0.238 4.408 4.170 0.000 0.000 0.295 356 I C -1.583 174.607 176.117 0.121 0.000 1.459 356 I CA -0.576 60.779 61.300 0.092 0.000 1.015 356 I CB 1.766 39.815 38.000 0.082 0.000 1.345 356 I HN 0.301 nan 8.210 nan 0.000 0.449 357 K N 7.890 128.348 120.400 0.096 0.000 2.265 357 K HA 0.775 5.095 4.320 0.000 0.000 0.267 357 K C -1.136 175.526 176.600 0.103 0.000 0.994 357 K CA -0.636 55.714 56.287 0.105 0.000 0.860 357 K CB 1.500 34.045 32.500 0.075 0.000 1.099 357 K HN 0.716 nan 8.250 nan 0.000 0.448 358 M N 0.113 119.787 119.600 0.123 0.000 2.484 358 M HA 0.385 4.865 4.480 0.000 0.000 0.289 358 M C -0.885 175.419 176.300 0.007 0.000 1.206 358 M CA -1.275 54.083 55.300 0.097 0.000 0.892 358 M CB 1.967 34.678 32.600 0.184 0.000 1.712 358 M HN 0.215 nan 8.290 nan 0.000 0.462 359 V N 3.380 123.263 119.914 -0.052 0.000 2.364 359 V HA 0.624 4.744 4.120 0.000 0.000 0.272 359 V C -0.755 175.158 176.094 -0.301 0.000 1.036 359 V CA -0.268 61.920 62.300 -0.186 0.000 0.880 359 V CB 1.193 32.944 31.823 -0.119 0.000 0.991 359 V HN 0.767 nan 8.190 nan 0.000 0.460 360 V N 5.437 124.956 119.914 -0.657 0.000 2.716 360 V HA 0.622 4.742 4.120 0.000 0.000 0.304 360 V C 0.387 176.103 176.094 -0.630 0.000 1.053 360 V CA -0.328 61.515 62.300 -0.761 0.000 0.984 360 V CB 1.937 32.965 31.823 -1.325 0.000 1.021 360 V HN 0.978 nan 8.190 nan 0.000 0.467 361 T N 4.213 118.527 114.554 -0.400 0.000 3.089 361 T HA 0.480 4.830 4.350 0.000 0.000 0.340 361 T C -0.648 173.947 174.700 -0.175 0.000 1.008 361 T CA -0.491 61.478 62.100 -0.219 0.000 1.096 361 T CB 0.675 69.461 68.868 -0.138 0.000 1.024 361 T HN 0.218 nan 8.240 nan 0.000 0.477 362 L N 2.963 124.110 121.223 -0.126 0.000 2.452 362 L HA 0.387 4.727 4.340 0.000 0.000 0.267 362 L C 1.952 178.774 176.870 -0.079 0.000 1.188 362 L CA -0.225 54.564 54.840 -0.084 0.000 0.821 362 L CB 0.060 42.122 42.059 0.005 0.000 1.102 362 L HN 0.715 nan 8.230 nan 0.000 0.470 363 I N -2.029 118.457 120.570 -0.139 0.000 3.444 363 I HA 0.081 4.251 4.170 0.000 0.000 0.287 363 I C -0.019 175.956 176.117 -0.237 0.000 1.302 363 I CA 0.475 61.641 61.300 -0.223 0.000 1.368 363 I CB -0.402 37.388 38.000 -0.350 0.000 1.048 363 I HN 0.490 nan 8.210 nan 0.000 0.487 364 H N 1.703 120.761 119.070 -0.020 0.000 2.865 364 H HA 0.448 5.004 4.556 0.000 0.000 0.362 364 H C -2.581 172.723 175.328 -0.040 0.000 1.114 364 H CA -2.135 53.895 56.048 -0.029 0.000 1.208 364 H CB 1.990 31.735 29.762 -0.028 0.000 1.727 364 H HN -0.022 nan 8.280 nan 0.000 0.534 365 P HA 0.171 nan 4.420 nan 0.000 0.272 365 P C -0.581 176.683 177.300 -0.060 0.000 1.223 365 P CA 0.188 63.282 63.100 -0.010 0.000 0.784 365 P CB 1.634 33.307 31.700 -0.045 0.000 0.923 366 I N 0.163 120.650 120.570 -0.138 0.000 2.752 366 I HA 0.273 4.443 4.170 0.000 0.000 0.295 366 I C -0.099 175.850 176.117 -0.280 0.000 1.219 366 I CA -1.373 59.796 61.300 -0.219 0.000 1.030 366 I CB 2.326 40.149 38.000 -0.295 0.000 1.259 366 I HN 0.288 nan 8.210 nan 0.000 0.423 367 A N 7.944 130.622 122.820 -0.236 0.000 2.507 367 A HA 0.393 4.713 4.320 0.000 0.000 0.281 367 A C -0.133 177.307 177.584 -0.240 0.000 1.154 367 A CA 0.503 52.416 52.037 -0.206 0.000 0.828 367 A CB -0.597 18.310 19.000 -0.154 0.000 1.069 367 A HN 0.639 nan 8.150 nan 0.000 0.522 368 M N 1.667 121.165 119.600 -0.170 0.000 2.322 368 M HA 0.583 5.063 4.480 0.000 0.000 0.286 368 M C -1.911 174.363 176.300 -0.043 0.000 1.111 368 M CA -0.706 54.479 55.300 -0.191 0.000 0.941 368 M CB 2.133 34.454 32.600 -0.465 0.000 1.671 368 M HN 0.265 nan 8.290 nan 0.000 0.470 369 D N 1.998 122.364 120.400 -0.057 0.000 2.217 369 D HA 0.330 4.970 4.640 0.000 0.000 0.248 369 D C -0.902 175.374 176.300 -0.040 0.000 1.008 369 D CA -0.036 53.948 54.000 -0.027 0.000 0.914 369 D CB 1.639 42.432 40.800 -0.012 0.000 1.182 369 D HN 0.629 nan 8.370 nan 0.000 0.451 370 D N -0.136 120.242 120.400 -0.036 0.000 2.488 370 D HA 0.276 4.916 4.640 0.000 0.000 0.238 370 D C 1.431 177.742 176.300 0.019 0.000 1.138 370 D CA 1.032 55.025 54.000 -0.011 0.000 0.873 370 D CB 0.972 41.769 40.800 -0.006 0.000 1.183 370 D HN 0.677 nan 8.370 nan 0.000 0.458 371 G N 1.537 110.368 108.800 0.051 0.000 2.232 371 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 371 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 371 G C 0.329 175.275 174.900 0.076 0.000 0.996 371 G CA 0.003 45.139 45.100 0.059 0.000 0.626 371 G HN 0.519 nan 8.290 nan 0.000 0.509 372 L N 2.820 124.096 121.223 0.088 0.000 2.584 372 L HA 0.472 4.812 4.340 0.000 0.000 0.272 372 L C 0.992 177.998 176.870 0.226 0.000 1.195 372 L CA 0.054 54.974 54.840 0.134 0.000 0.920 372 L CB 0.016 42.144 42.059 0.114 0.000 1.173 372 L HN 0.336 nan 8.230 nan 0.000 0.489 373 R N 5.149 125.741 120.500 0.154 0.000 2.531 373 R HA 0.589 4.929 4.340 0.000 0.000 0.273 373 R C -0.811 175.604 176.300 0.192 0.000 1.070 373 R CA -0.154 55.990 56.100 0.072 0.000 1.112 373 R CB 0.789 31.083 30.300 -0.010 0.000 1.049 373 R HN 0.700 nan 8.270 nan 0.000 0.508 374 F N -1.549 118.434 119.950 0.055 0.000 2.685 374 F HA 0.799 5.326 4.527 0.000 0.000 0.315 374 F C -1.402 174.364 175.800 -0.057 0.000 1.126 374 F CA -1.347 56.595 58.000 -0.098 0.000 0.950 374 F CB 1.284 39.993 39.000 -0.485 0.000 1.360 374 F HN 0.512 nan 8.300 nan 0.000 0.469 375 A N 1.344 124.283 122.820 0.199 0.000 2.384 375 A HA 0.883 5.203 4.320 0.000 0.000 0.312 375 A C -1.398 176.273 177.584 0.146 0.000 1.113 375 A CA -0.946 51.141 52.037 0.083 0.000 0.779 375 A CB 1.397 20.369 19.000 -0.047 0.000 1.307 375 A HN 0.786 nan 8.150 nan 0.000 0.436 376 I N 1.627 122.181 120.570 -0.025 0.000 2.411 376 I HA 0.363 4.533 4.170 0.000 0.000 0.284 376 I C -0.179 175.844 176.117 -0.157 0.000 1.012 376 I CA -0.214 60.976 61.300 -0.183 0.000 1.119 376 I CB 1.432 39.220 38.000 -0.354 0.000 1.261 376 I HN 0.634 nan 8.210 nan 0.000 0.448 377 R N 4.931 125.399 120.500 -0.054 0.000 2.589 377 R HA 0.642 4.982 4.340 0.000 0.000 0.293 377 R C -0.714 175.582 176.300 -0.007 0.000 0.963 377 R CA -0.865 55.190 56.100 -0.074 0.000 0.905 377 R CB 2.746 32.934 30.300 -0.187 0.000 1.144 377 R HN 0.435 nan 8.270 nan 0.000 0.459 378 E N 0.722 120.910 120.200 -0.020 0.000 2.335 378 E HA 0.190 4.540 4.350 0.000 0.000 0.280 378 E C -0.260 176.356 176.600 0.027 0.000 0.918 378 E CA -0.220 56.174 56.400 -0.009 0.000 0.765 378 E CB 1.862 31.546 29.700 -0.028 0.000 1.218 378 E HN 0.754 nan 8.360 nan 0.000 0.425 379 G N 2.661 111.478 108.800 0.030 0.000 2.390 379 G HA2 -0.188 3.772 3.960 0.000 0.000 0.299 379 G HA3 -0.188 3.772 3.960 0.000 0.000 0.299 379 G C 0.950 175.869 174.900 0.032 0.000 1.002 379 G CA 1.418 46.539 45.100 0.036 0.000 0.979 379 G HN 1.443 nan 8.290 nan 0.000 0.513 380 G N -1.212 107.605 108.800 0.027 0.000 2.308 380 G HA2 -0.094 3.866 3.960 0.000 0.000 0.221 380 G HA3 -0.094 3.866 3.960 0.000 0.000 0.221 380 G C 0.421 175.326 174.900 0.008 0.000 1.032 380 G CA 0.851 45.964 45.100 0.020 0.000 0.623 380 G HN 1.912 nan 8.290 nan 0.000 0.506 381 R N 0.369 120.872 120.500 0.004 0.000 2.807 381 R HA 0.670 5.010 4.340 0.000 0.000 0.276 381 R C 0.030 176.306 176.300 -0.041 0.000 0.979 381 R CA -0.108 55.985 56.100 -0.012 0.000 0.928 381 R CB 0.759 31.066 30.300 0.012 0.000 1.191 381 R HN 0.428 nan 8.270 nan 0.000 0.471 382 T N -0.426 114.086 114.554 -0.070 0.000 2.793 382 T HA 0.046 4.396 4.350 0.000 0.000 0.289 382 T C 1.068 175.727 174.700 -0.068 0.000 0.956 382 T CA -0.651 61.388 62.100 -0.102 0.000 1.177 382 T CB 0.761 69.563 68.868 -0.109 0.000 0.897 382 T HN 0.404 nan 8.240 nan 0.000 0.533 383 V N 3.271 123.138 119.914 -0.079 0.000 2.535 383 V HA 0.374 4.494 4.120 0.000 0.000 0.246 383 V C 1.566 177.608 176.094 -0.086 0.000 1.045 383 V CA 1.676 63.938 62.300 -0.063 0.000 1.058 383 V CB -0.597 31.192 31.823 -0.056 0.000 0.689 383 V HN 1.270 nan 8.190 nan 0.000 0.461 384 G N -1.664 107.078 108.800 -0.097 0.000 2.506 384 G HA2 0.656 4.616 3.960 0.000 0.000 0.292 384 G HA3 0.656 4.616 3.960 0.000 0.000 0.292 384 G C -1.791 173.073 174.900 -0.059 0.000 1.425 384 G CA 0.024 45.066 45.100 -0.096 0.000 0.788 384 G HN 0.416 nan 8.290 nan 0.000 0.490 385 A N -0.898 121.906 122.820 -0.028 0.000 2.355 385 A HA 1.022 5.342 4.320 0.000 0.000 0.317 385 A C 0.282 177.795 177.584 -0.118 0.000 1.094 385 A CA 0.186 52.187 52.037 -0.060 0.000 0.764 385 A CB 1.761 20.767 19.000 0.009 0.000 1.230 385 A HN 2.231 nan 8.150 nan 0.000 0.448 386 G N -0.889 107.647 108.800 -0.440 0.000 2.682 386 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 386 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 386 G C -1.673 172.632 174.900 -0.992 0.000 1.341 386 G CA 0.045 44.797 45.100 -0.580 0.000 0.784 386 G HN 1.793 nan 8.290 nan 0.000 0.497 387 V N -0.760 118.837 119.914 -0.529 0.000 3.087 387 V HA 0.611 4.731 4.120 0.000 0.000 0.306 387 V C -0.778 175.558 176.094 0.404 0.000 1.187 387 V CA -0.713 61.512 62.300 -0.124 0.000 0.999 387 V CB 2.141 33.955 31.823 -0.015 0.000 1.049 387 V HN 0.793 nan 8.190 nan 0.000 0.431 388 V N 6.499 126.710 119.914 0.495 0.000 2.403 388 V HA 0.360 4.480 4.120 0.000 0.000 0.265 388 V C 1.236 177.481 176.094 0.253 0.000 1.034 388 V CA 0.920 63.465 62.300 0.408 0.000 1.036 388 V CB 0.176 32.050 31.823 0.085 0.000 1.032 388 V HN 1.128 nan 8.190 nan 0.000 0.478 389 A N 5.054 128.042 122.820 0.280 0.000 1.887 389 A HA 0.162 4.482 4.320 0.000 0.000 0.212 389 A C 1.132 178.789 177.584 0.122 0.000 1.198 389 A CA 0.651 52.788 52.037 0.168 0.000 0.628 389 A CB 0.187 19.282 19.000 0.157 0.000 0.847 389 A HN 0.662 nan 8.150 nan 0.000 0.449 390 K N 0.103 120.590 120.400 0.145 0.000 2.652 390 K HA 0.485 4.805 4.320 0.000 0.000 0.249 390 K C -1.510 175.138 176.600 0.080 0.000 0.986 390 K CA -0.508 55.827 56.287 0.080 0.000 0.867 390 K CB 1.795 34.330 32.500 0.058 0.000 1.201 390 K HN 0.022 nan 8.250 nan 0.000 0.450 391 V N 5.890 125.798 119.914 -0.010 0.000 2.763 391 V HA 0.001 4.121 4.120 0.000 0.000 0.306 391 V C 1.070 177.126 176.094 -0.064 0.000 1.059 391 V CA 0.486 62.730 62.300 -0.094 0.000 1.138 391 V CB 0.917 32.486 31.823 -0.424 0.000 0.940 391 V HN 0.833 nan 8.190 nan 0.000 0.489 392 L N 2.416 123.622 121.223 -0.028 0.000 2.730 392 L HA 0.189 4.529 4.340 0.000 0.000 0.236 392 L C 1.428 178.299 176.870 0.003 0.000 1.061 392 L CA 0.292 55.125 54.840 -0.011 0.000 0.898 392 L CB 0.074 42.132 42.059 -0.002 0.000 1.270 392 L HN 0.775 nan 8.230 nan 0.000 0.500 393 S N 0.000 115.716 115.700 0.027 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.259 58.200 0.098 0.000 1.107 393 S CB 0.000 63.380 63.200 0.301 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517