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 2ay2_1_B DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF XXXXXXGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.304 176.300 0.007 0.000 1.140 5 M CA 0.000 55.304 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.007 0.000 1.302 6 L N 1.000 122.227 121.223 0.008 0.000 2.349 6 L HA -0.056 4.284 4.340 0.000 0.000 0.220 6 L C 2.058 178.933 176.870 0.008 0.000 1.130 6 L CA 1.446 56.291 54.840 0.008 0.000 0.791 6 L CB -0.942 41.122 42.059 0.008 0.000 0.918 6 L HN 0.652 nan 8.230 nan 0.000 0.444 7 G N -0.204 108.600 108.800 0.006 0.000 2.509 7 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 7 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 7 G C 1.281 176.185 174.900 0.006 0.000 1.124 7 G CA 0.255 45.359 45.100 0.006 0.000 0.776 7 G HN 0.356 nan 8.290 nan 0.000 0.547 8 N N 0.220 118.924 118.700 0.007 0.000 2.494 8 N HA 0.054 4.794 4.740 0.000 0.000 0.182 8 N C 0.889 176.405 175.510 0.010 0.000 1.076 8 N CA -0.050 53.005 53.050 0.008 0.000 0.908 8 N CB -0.036 38.456 38.487 0.008 0.000 0.967 8 N HN 0.286 nan 8.380 nan 0.000 0.449 9 L N 1.389 122.619 121.223 0.011 0.000 2.525 9 L HA -0.030 4.310 4.340 0.000 0.000 0.278 9 L C 0.716 177.593 176.870 0.012 0.000 1.218 9 L CA 0.584 55.433 54.840 0.014 0.000 0.878 9 L CB 0.308 42.375 42.059 0.013 0.000 1.127 9 L HN -0.113 nan 8.230 nan 0.000 0.492 10 K N 4.457 124.866 120.400 0.016 0.000 2.130 10 K HA 0.373 4.693 4.320 0.000 0.000 0.268 10 K C -2.107 174.499 176.600 0.011 0.000 0.983 10 K CA -1.652 54.643 56.287 0.013 0.000 0.893 10 K CB 0.877 33.387 32.500 0.017 0.000 1.066 10 K HN 0.397 nan 8.250 nan 0.000 0.450 11 P HA 0.018 nan 4.420 nan 0.000 0.271 11 P C -0.914 176.387 177.300 0.001 0.000 1.226 11 P CA -0.150 62.951 63.100 0.002 0.000 0.765 11 P CB 0.812 32.513 31.700 0.001 0.000 0.835 12 Q N 1.391 121.189 119.800 -0.004 0.000 2.230 12 Q HA 0.485 4.825 4.340 0.000 0.000 0.248 12 Q C 0.036 176.025 176.000 -0.018 0.000 0.915 12 Q CA -0.595 55.203 55.803 -0.009 0.000 0.900 12 Q CB 2.015 30.742 28.738 -0.017 0.000 1.229 12 Q HN 0.571 nan 8.270 nan 0.000 0.439 13 A N 4.126 126.934 122.820 -0.020 0.000 2.454 13 A HA 0.409 4.729 4.320 0.000 0.000 0.260 13 A C -1.575 175.985 177.584 -0.041 0.000 1.106 13 A CA -0.833 51.189 52.037 -0.026 0.000 0.780 13 A CB -0.511 18.474 19.000 -0.025 0.000 1.044 13 A HN 0.481 nan 8.150 nan 0.000 0.498 14 P HA 0.145 nan 4.420 nan 0.000 0.274 14 P C -0.791 176.474 177.300 -0.059 0.000 1.256 14 P CA -0.524 62.549 63.100 -0.045 0.000 0.795 14 P CB 0.600 32.283 31.700 -0.029 0.000 1.038 15 D N 1.286 121.645 120.400 -0.068 0.000 2.339 15 D HA -0.015 4.625 4.640 0.000 0.000 0.256 15 D C 1.098 177.361 176.300 -0.062 0.000 1.214 15 D CA -0.221 53.727 54.000 -0.088 0.000 0.877 15 D CB 0.858 41.600 40.800 -0.096 0.000 1.111 15 D HN 0.125 nan 8.370 nan 0.000 0.478 16 K N 3.740 124.100 120.400 -0.067 0.000 2.020 16 K HA -0.146 4.174 4.320 0.000 0.000 0.212 16 K C 2.000 178.585 176.600 -0.026 0.000 1.050 16 K CA 1.067 57.330 56.287 -0.040 0.000 0.929 16 K CB -0.227 32.245 32.500 -0.046 0.000 0.714 16 K HN 0.612 nan 8.250 nan 0.000 0.443 17 I N 0.739 121.285 120.570 -0.040 0.000 2.163 17 I HA -0.285 3.885 4.170 0.000 0.000 0.243 17 I C 2.353 178.467 176.117 -0.005 0.000 1.085 17 I CA 0.875 62.165 61.300 -0.017 0.000 1.347 17 I CB -0.344 37.650 38.000 -0.010 0.000 1.044 17 I HN -0.003 nan 8.210 nan 0.000 0.408 18 L N 0.880 122.094 121.223 -0.014 0.000 2.093 18 L HA -0.121 4.219 4.340 0.000 0.000 0.208 18 L C 2.649 179.518 176.870 -0.002 0.000 1.085 18 L CA 1.951 56.786 54.840 -0.009 0.000 0.755 18 L CB -0.867 41.182 42.059 -0.017 0.000 0.904 18 L HN 0.194 nan 8.230 nan 0.000 0.435 19 A N -1.002 121.817 122.820 -0.001 0.000 1.930 19 A HA -0.165 4.155 4.320 0.000 0.000 0.217 19 A C 2.201 179.807 177.584 0.037 0.000 1.175 19 A CA 1.412 53.458 52.037 0.014 0.000 0.627 19 A CB -0.799 18.206 19.000 0.010 0.000 0.815 19 A HN 0.353 nan 8.150 nan 0.000 0.443 20 L N -0.536 120.713 121.223 0.043 0.000 2.012 20 L HA -0.190 4.150 4.340 0.000 0.000 0.210 20 L C 2.371 179.278 176.870 0.062 0.000 1.073 20 L CA 2.743 57.633 54.840 0.082 0.000 0.748 20 L CB -0.755 41.346 42.059 0.070 0.000 0.891 20 L HN 0.606 nan 8.230 nan 0.000 0.431 21 M N -0.846 118.760 119.600 0.011 0.000 2.213 21 M HA -0.121 4.359 4.480 0.000 0.000 0.263 21 M C 1.909 178.228 176.300 0.032 0.000 1.062 21 M CA 1.768 57.056 55.300 -0.020 0.000 1.105 21 M CB -0.367 32.211 32.600 -0.036 0.000 1.385 21 M HN 0.303 nan 8.290 nan 0.000 0.417 22 G N -0.324 108.496 108.800 0.033 0.000 2.402 22 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 22 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 22 G C 0.907 175.833 174.900 0.043 0.000 1.162 22 G CA 0.312 45.432 45.100 0.034 0.000 0.777 22 G HN 0.611 nan 8.290 nan 0.000 0.539 23 E N -0.491 119.746 120.200 0.062 0.000 2.392 23 E HA 0.407 4.757 4.350 0.000 0.000 0.307 23 E C -1.008 175.588 176.600 -0.006 0.000 1.505 23 E CA -0.598 55.842 56.400 0.065 0.000 1.716 23 E CB -0.283 29.496 29.700 0.131 0.000 1.450 23 E HN 0.221 nan 8.360 nan 0.000 0.484 32 K N 1.046 121.498 120.400 0.087 0.000 2.379 32 K HA 0.435 4.755 4.320 0.000 0.000 0.284 32 K C -0.318 176.484 176.600 0.337 0.000 1.044 32 K CA 0.261 56.651 56.287 0.170 0.000 0.974 32 K CB 1.164 33.535 32.500 -0.215 0.000 0.962 32 K HN 0.212 nan 8.250 nan 0.000 0.474 33 I N 2.685 123.519 120.570 0.441 0.000 2.411 33 I HA 0.069 4.239 4.170 0.000 0.000 0.284 33 I C -0.568 175.730 176.117 0.301 0.000 1.012 33 I CA -0.789 60.694 61.300 0.306 0.000 1.119 33 I CB 1.598 39.707 38.000 0.181 0.000 1.261 33 I HN 0.533 nan 8.210 nan 0.000 0.448 34 D N 6.705 127.136 120.400 0.052 0.000 2.316 34 D HA 0.381 5.021 4.640 0.000 0.000 0.245 34 D C -0.417 175.794 176.300 -0.147 0.000 1.171 34 D CA -0.072 53.722 54.000 -0.344 0.000 0.856 34 D CB 0.988 41.197 40.800 -0.986 0.000 1.090 34 D HN 0.277 nan 8.370 nan 0.000 0.476 35 L N 4.172 125.364 121.223 -0.051 0.000 3.083 35 L HA 0.454 4.794 4.340 0.000 0.000 0.286 35 L C 0.924 177.816 176.870 0.035 0.000 1.307 35 L CA -0.157 54.691 54.840 0.013 0.000 0.897 35 L CB 0.993 43.086 42.059 0.056 0.000 1.306 35 L HN 0.597 nan 8.230 nan 0.000 0.569 36 G N -1.196 107.589 108.800 -0.026 0.000 3.223 36 G HA2 0.276 4.236 3.960 0.000 0.000 0.198 36 G HA3 0.276 4.236 3.960 0.000 0.000 0.198 36 G C -0.086 174.851 174.900 0.062 0.000 1.980 36 G CA -0.248 44.856 45.100 0.006 0.000 0.828 36 G HN -0.114 nan 8.290 nan 0.000 0.680 37 V N 2.001 121.928 119.914 0.021 0.000 2.726 37 V HA 0.218 4.338 4.120 0.000 0.000 0.304 37 V C 1.521 177.717 176.094 0.170 0.000 1.115 37 V CA 0.679 63.023 62.300 0.073 0.000 1.264 37 V CB 0.495 32.321 31.823 0.005 0.000 0.867 37 V HN 0.643 nan 8.190 nan 0.000 0.498 38 G N 5.110 114.109 108.800 0.331 0.000 2.924 38 G HA2 0.418 4.378 3.960 0.000 0.000 0.273 38 G HA3 0.418 4.378 3.960 0.000 0.000 0.273 38 G C -0.131 174.910 174.900 0.235 0.000 0.734 38 G CA 0.238 45.644 45.100 0.510 0.000 2.065 38 G HN 1.011 nan 8.290 nan 0.000 0.580 39 V N -0.470 119.485 119.914 0.069 0.000 2.823 39 V HA 0.681 4.801 4.120 0.000 0.000 0.312 39 V C -0.602 175.524 176.094 0.052 0.000 1.072 39 V CA -2.032 60.252 62.300 -0.027 0.000 0.937 39 V CB 1.477 33.100 31.823 -0.333 0.000 1.013 39 V HN 0.333 nan 8.190 nan 0.000 0.430 40 Y N 2.801 123.178 120.300 0.129 0.000 2.346 40 Y HA 0.632 5.182 4.550 0.000 0.000 0.330 40 Y C 0.108 176.072 175.900 0.106 0.000 1.178 40 Y CA -0.128 58.060 58.100 0.146 0.000 1.331 40 Y CB 0.910 39.554 38.460 0.307 0.000 1.253 40 Y HN 0.804 nan 8.280 nan 0.000 0.529 41 K N 4.581 124.329 120.400 -1.086 0.000 2.469 41 K HA 0.248 4.568 4.320 0.000 0.000 0.254 41 K C -1.300 174.735 176.600 -0.942 0.000 0.939 41 K CA -1.070 54.761 56.287 -0.761 0.000 0.812 41 K CB 1.688 33.975 32.500 -0.356 0.000 1.301 41 K HN 0.748 nan 8.250 nan 0.000 0.433 42 D N 0.480 120.614 120.400 -0.443 0.000 2.451 42 D HA 0.209 4.849 4.640 0.000 0.000 0.259 42 D C 1.025 177.250 176.300 -0.125 0.000 1.201 42 D CA -0.525 53.382 54.000 -0.155 0.000 1.028 42 D CB 0.482 41.317 40.800 0.058 0.000 1.095 42 D HN 0.435 nan 8.370 nan 0.000 0.539 43 A N -0.215 122.581 122.820 -0.040 0.000 1.958 43 A HA -0.178 4.142 4.320 0.000 0.000 0.221 43 A C 1.785 179.311 177.584 -0.098 0.000 1.178 43 A CA 2.459 54.468 52.037 -0.046 0.000 0.642 43 A CB -1.493 17.503 19.000 -0.007 0.000 0.816 43 A HN 0.759 nan 8.150 nan 0.000 0.453 44 T N -3.433 111.037 114.554 -0.140 0.000 3.312 44 T HA 0.430 4.780 4.350 0.000 0.000 0.251 44 T C 1.093 175.427 174.700 -0.610 0.000 1.012 44 T CA 0.715 62.642 62.100 -0.289 0.000 0.925 44 T CB -0.525 68.224 68.868 -0.199 0.000 1.049 44 T HN 1.699 nan 8.240 nan 0.000 0.583 45 G N 1.460 110.039 108.800 -0.368 0.000 2.283 45 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 45 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 45 G C -0.254 174.461 174.900 -0.308 0.000 1.029 45 G CA 0.282 45.194 45.100 -0.315 0.000 0.840 45 G HN 0.831 nan 8.290 nan 0.000 0.505 46 H N -1.142 117.887 119.070 -0.069 0.000 2.569 46 H HA 0.614 5.170 4.556 0.000 0.000 0.357 46 H C -0.261 175.032 175.328 -0.058 0.000 1.153 46 H CA -0.596 55.427 56.048 -0.041 0.000 1.193 46 H CB 1.760 31.521 29.762 -0.001 0.000 1.602 46 H HN 0.086 nan 8.280 nan 0.000 0.523 47 T N 5.167 119.795 114.554 0.123 0.000 3.029 47 T HA 0.180 4.530 4.350 0.000 0.000 0.346 47 T C -1.996 172.821 174.700 0.194 0.000 1.211 47 T CA -1.254 60.921 62.100 0.124 0.000 1.009 47 T CB 0.191 69.093 68.868 0.056 0.000 1.084 47 T HN 0.454 nan 8.240 nan 0.000 0.536 48 P HA 0.392 nan 4.420 nan 0.000 0.275 48 P C -0.516 176.920 177.300 0.226 0.000 1.266 48 P CA -0.609 62.611 63.100 0.199 0.000 0.793 48 P CB 1.167 32.985 31.700 0.197 0.000 1.074 49 I N 0.802 121.482 120.570 0.184 0.000 2.321 49 I HA 0.227 4.397 4.170 0.000 0.000 0.291 49 I C 1.050 177.279 176.117 0.188 0.000 0.998 49 I CA -0.796 60.623 61.300 0.200 0.000 1.227 49 I CB 0.816 38.936 38.000 0.200 0.000 1.368 49 I HN 0.182 nan 8.210 nan 0.000 0.466 50 M N 5.385 125.107 119.600 0.203 0.000 2.250 50 M HA 0.103 4.583 4.480 0.000 0.000 0.337 50 M C 1.399 177.807 176.300 0.180 0.000 1.161 50 M CA 0.348 55.761 55.300 0.188 0.000 1.088 50 M CB 0.362 33.103 32.600 0.236 0.000 1.639 50 M HN 0.562 nan 8.290 nan 0.000 0.447 51 R N 1.950 122.533 120.500 0.139 0.000 2.094 51 R HA -0.209 4.131 4.340 0.000 0.000 0.239 51 R C 2.191 178.587 176.300 0.160 0.000 1.137 51 R CA 1.974 58.147 56.100 0.122 0.000 0.943 51 R CB -0.766 29.581 30.300 0.078 0.000 0.850 51 R HN 0.893 nan 8.270 nan 0.000 0.433 52 A N 0.760 123.679 122.820 0.166 0.000 1.933 52 A HA -0.120 4.200 4.320 0.000 0.000 0.218 52 A C 2.430 180.091 177.584 0.128 0.000 1.175 52 A CA 1.496 53.625 52.037 0.153 0.000 0.628 52 A CB -0.551 18.566 19.000 0.195 0.000 0.814 52 A HN 0.143 nan 8.150 nan 0.000 0.444 53 V N -0.338 119.668 119.914 0.153 0.000 2.343 53 V HA -0.274 3.846 4.120 0.000 0.000 0.247 53 V C 2.548 178.698 176.094 0.093 0.000 1.051 53 V CA 2.195 64.558 62.300 0.106 0.000 1.036 53 V CB -0.930 30.980 31.823 0.146 0.000 0.654 53 V HN 0.789 nan 8.190 nan 0.000 0.451 54 H N 0.459 119.568 119.070 0.065 0.000 2.357 54 H HA -0.112 4.444 4.556 0.000 0.000 0.301 54 H C 2.245 177.598 175.328 0.041 0.000 1.082 54 H CA 1.895 57.977 56.048 0.057 0.000 1.342 54 H CB 0.071 29.869 29.762 0.061 0.000 1.389 54 H HN 0.396 nan 8.280 nan 0.000 0.511 55 A N 1.004 123.928 122.820 0.174 0.000 1.930 55 A HA -0.037 4.283 4.320 0.000 0.000 0.217 55 A C 2.719 180.314 177.584 0.019 0.000 1.175 55 A CA 1.569 53.671 52.037 0.108 0.000 0.627 55 A CB -0.922 18.142 19.000 0.106 0.000 0.815 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 A N -0.081 122.738 122.820 -0.001 0.000 1.877 56 A HA -0.193 4.127 4.320 0.000 0.000 0.216 56 A C 1.922 179.459 177.584 -0.079 0.000 1.186 56 A CA 1.674 53.681 52.037 -0.050 0.000 0.620 56 A CB -0.577 18.375 19.000 -0.081 0.000 0.822 56 A HN 0.620 nan 8.150 nan 0.000 0.443 57 E N -0.443 119.700 120.200 -0.096 0.000 2.110 57 E HA -0.237 4.113 4.350 0.000 0.000 0.193 57 E C 2.315 178.873 176.600 -0.068 0.000 0.988 57 E CA 1.404 57.754 56.400 -0.083 0.000 0.804 57 E CB -0.183 29.471 29.700 -0.077 0.000 0.745 57 E HN 0.741 nan 8.360 nan 0.000 0.458 58 Q N 0.187 119.928 119.800 -0.099 0.000 2.046 58 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 58 Q C 2.314 178.302 176.000 -0.021 0.000 0.975 58 Q CA 0.813 56.581 55.803 -0.058 0.000 0.836 58 Q CB -0.152 28.566 28.738 -0.033 0.000 0.896 58 Q HN 0.113 nan 8.270 nan 0.000 0.428 59 R N 0.679 121.168 120.500 -0.018 0.000 2.096 59 R HA -0.115 4.225 4.340 0.000 0.000 0.235 59 R C 2.079 178.374 176.300 -0.008 0.000 1.127 59 R CA 1.257 57.352 56.100 -0.009 0.000 0.968 59 R CB -0.090 30.203 30.300 -0.011 0.000 0.861 59 R HN 0.307 nan 8.270 nan 0.000 0.440 60 M N 0.373 119.964 119.600 -0.015 0.000 2.099 60 M HA -0.172 4.309 4.480 0.000 0.000 0.262 60 M C 2.250 178.568 176.300 0.029 0.000 1.067 60 M CA 1.119 56.422 55.300 0.006 0.000 1.124 60 M CB -0.319 32.275 32.600 -0.009 0.000 1.353 60 M HN 0.179 nan 8.290 nan 0.000 0.410 61 L N 0.363 121.600 121.223 0.023 0.000 2.261 61 L HA -0.191 4.149 4.340 0.000 0.000 0.216 61 L C 1.746 178.621 176.870 0.009 0.000 1.114 61 L CA 1.940 56.792 54.840 0.020 0.000 0.777 61 L CB -0.610 41.454 42.059 0.007 0.000 0.910 61 L HN 0.433 nan 8.230 nan 0.000 0.440 62 E N -1.077 119.127 120.200 0.007 0.000 2.201 62 E HA -0.101 4.249 4.350 0.000 0.000 0.193 62 E C 1.900 178.503 176.600 0.004 0.000 0.957 62 E CA 1.062 57.465 56.400 0.004 0.000 0.858 62 E CB 0.317 30.019 29.700 0.004 0.000 0.816 62 E HN 0.603 nan 8.360 nan 0.000 0.475 63 T N -1.021 113.538 114.554 0.008 0.000 3.054 63 T HA 0.074 4.424 4.350 0.000 0.000 0.259 63 T C 0.874 175.579 174.700 0.010 0.000 1.092 63 T CA -0.091 62.014 62.100 0.008 0.000 1.121 63 T CB 0.141 69.015 68.868 0.010 0.000 0.912 63 T HN -0.119 nan 8.240 nan 0.000 0.489 67 T N 0.422 114.917 114.554 -0.099 0.000 2.853 67 T HA 0.618 4.968 4.350 0.000 0.000 0.311 67 T C -1.454 173.121 174.700 -0.208 0.000 1.307 67 T CA -0.605 61.412 62.100 -0.138 0.000 1.019 67 T CB 2.145 70.932 68.868 -0.134 0.000 1.264 67 T HN 0.121 nan 8.240 nan 0.000 0.497 68 K N 1.720 121.976 120.400 -0.239 0.000 2.592 68 K HA 0.230 4.550 4.320 0.000 0.000 0.203 68 K C 0.277 176.648 176.600 -0.382 0.000 1.070 68 K CA -0.293 55.801 56.287 -0.322 0.000 1.062 68 K CB 0.685 33.034 32.500 -0.252 0.000 0.814 68 K HN 0.774 nan 8.250 nan 0.000 0.502 69 T N -0.248 114.096 114.554 -0.350 0.000 2.734 69 T HA 0.021 4.371 4.350 0.000 0.000 0.314 69 T C 0.407 174.836 174.700 -0.452 0.000 1.057 69 T CA -0.172 61.681 62.100 -0.411 0.000 1.047 69 T CB 0.245 68.957 68.868 -0.261 0.000 0.991 69 T HN -0.041 nan 8.240 nan 0.000 0.540 70 Y N 0.635 120.705 120.300 -0.385 0.000 2.702 70 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 70 Y C 0.969 176.552 175.900 -0.528 0.000 1.235 70 Y CA 0.121 57.809 58.100 -0.686 0.000 1.492 70 Y CB -0.360 37.568 38.460 -0.887 0.000 1.308 70 Y HN 0.966 nan 8.280 nan 0.000 0.589 71 A N 2.154 124.759 122.820 -0.359 0.000 3.981 71 A HA 0.780 5.100 4.320 0.000 0.000 0.153 71 A C 0.519 178.170 177.584 0.112 0.000 1.090 71 A CA -0.223 51.760 52.037 -0.090 0.000 0.990 71 A CB -0.487 18.498 19.000 -0.024 0.000 1.553 71 A HN 0.822 nan 8.150 nan 0.000 0.696 72 G N -0.714 108.211 108.800 0.208 0.000 2.380 72 G HA2 0.419 4.379 3.960 0.000 0.000 0.262 72 G HA3 0.419 4.379 3.960 0.000 0.000 0.262 72 G C 0.463 175.602 174.900 0.399 0.000 1.243 72 G CA -0.067 45.198 45.100 0.275 0.000 0.865 72 G HN 0.721 nan 8.290 nan 0.000 0.513 73 L N 2.395 123.819 121.223 0.335 0.000 2.141 73 L HA 0.014 4.354 4.340 0.000 0.000 0.209 73 L C 2.349 179.285 176.870 0.109 0.000 1.094 73 L CA 1.928 56.845 54.840 0.127 0.000 0.763 73 L CB -0.009 41.989 42.059 -0.102 0.000 0.908 73 L HN 0.421 nan 8.230 nan 0.000 0.437 74 S N -0.130 115.646 115.700 0.127 0.000 2.577 74 S HA 0.584 5.054 4.470 0.000 0.000 0.219 74 S C 0.607 175.305 174.600 0.164 0.000 0.962 74 S CA 0.284 58.556 58.200 0.120 0.000 0.921 74 S CB -0.271 62.986 63.200 0.095 0.000 0.789 74 S HN 0.812 nan 8.310 nan 0.000 0.497 75 G N 1.546 110.460 108.800 0.190 0.000 2.498 75 G HA2 -0.051 3.909 3.960 0.000 0.000 0.651 75 G HA3 -0.051 3.909 3.960 0.000 0.000 0.651 75 G C -1.613 173.402 174.900 0.192 0.000 1.284 75 G CA -1.056 44.162 45.100 0.195 0.000 0.950 75 G HN 0.098 nan 8.290 nan 0.000 0.511 76 E N 0.612 120.925 120.200 0.188 0.000 2.266 76 E HA 0.394 4.744 4.350 0.000 0.000 0.277 76 E C -1.562 175.132 176.600 0.157 0.000 1.018 76 E CA -1.744 54.756 56.400 0.167 0.000 0.840 76 E CB 1.421 31.208 29.700 0.145 0.000 1.082 76 E HN 0.132 nan 8.360 nan 0.000 0.395 77 P HA -0.201 nan 4.420 nan 0.000 0.216 77 P C 0.635 177.968 177.300 0.055 0.000 1.153 77 P CA 1.494 64.639 63.100 0.074 0.000 0.858 77 P CB 0.401 32.136 31.700 0.058 0.000 0.789 78 E N -1.512 118.725 120.200 0.061 0.000 2.077 78 E HA -0.179 4.171 4.350 0.000 0.000 0.193 78 E C 1.778 178.397 176.600 0.032 0.000 0.989 78 E CA 0.947 57.366 56.400 0.033 0.000 0.800 78 E CB -1.180 28.537 29.700 0.027 0.000 0.746 78 E HN 0.249 nan 8.360 nan 0.000 0.452 79 F N 1.731 121.632 119.950 -0.082 0.000 2.113 79 F HA -0.167 4.360 4.527 0.000 0.000 0.297 79 F C 2.014 177.767 175.800 -0.078 0.000 1.103 79 F CA 1.604 59.534 58.000 -0.116 0.000 1.248 79 F CB -0.253 38.665 39.000 -0.137 0.000 0.999 79 F HN -0.061 nan 8.300 nan 0.000 0.475 80 Q N 0.226 119.975 119.800 -0.086 0.000 2.061 80 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 80 Q C 2.317 178.210 176.000 -0.179 0.000 0.984 80 Q CA 2.087 57.797 55.803 -0.155 0.000 0.846 80 Q CB -0.365 28.373 28.738 0.000 0.000 0.902 80 Q HN 0.433 nan 8.270 nan 0.000 0.421 81 K N 0.434 120.769 120.400 -0.109 0.000 2.001 81 K HA -0.128 4.192 4.320 0.000 0.000 0.208 81 K C 2.151 178.676 176.600 -0.124 0.000 1.048 81 K CA 1.080 57.314 56.287 -0.089 0.000 0.932 81 K CB -0.182 32.290 32.500 -0.047 0.000 0.715 81 K HN 0.173 nan 8.250 nan 0.000 0.437 82 A N 1.196 123.926 122.820 -0.150 0.000 1.908 82 A HA -0.203 4.117 4.320 0.000 0.000 0.218 82 A C 2.120 179.583 177.584 -0.201 0.000 1.181 82 A CA 1.703 53.648 52.037 -0.153 0.000 0.627 82 A CB -0.444 18.463 19.000 -0.154 0.000 0.818 82 A HN 0.300 nan 8.150 nan 0.000 0.445 83 M N -0.684 118.701 119.600 -0.359 0.000 2.132 83 M HA -0.069 4.411 4.480 0.000 0.000 0.263 83 M C 2.349 178.535 176.300 -0.190 0.000 1.065 83 M CA 1.416 56.505 55.300 -0.353 0.000 1.122 83 M CB -1.943 30.269 32.600 -0.647 0.000 1.365 83 M HN 0.473 nan 8.290 nan 0.000 0.411 84 G N 0.115 108.813 108.800 -0.170 0.000 2.418 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 84 G C 1.503 176.364 174.900 -0.065 0.000 1.158 84 G CA 0.743 45.785 45.100 -0.097 0.000 0.771 84 G HN 0.537 nan 8.290 nan 0.000 0.545 85 E N -0.286 119.876 120.200 -0.063 0.000 2.106 85 E HA -0.060 4.290 4.350 0.000 0.000 0.192 85 E C 2.385 178.975 176.600 -0.017 0.000 0.984 85 E CA 0.608 56.986 56.400 -0.035 0.000 0.806 85 E CB -0.167 29.515 29.700 -0.030 0.000 0.750 85 E HN 0.344 nan 8.360 nan 0.000 0.458 86 L N 0.947 122.162 121.223 -0.015 0.000 2.046 86 L HA -0.169 4.171 4.340 0.000 0.000 0.208 86 L C 1.940 178.825 176.870 0.026 0.000 1.077 86 L CA 1.546 56.405 54.840 0.032 0.000 0.747 86 L CB -0.174 41.922 42.059 0.062 0.000 0.896 86 L HN 0.019 nan 8.230 nan 0.000 0.432 87 I N -0.971 119.598 120.570 -0.002 0.000 2.235 87 I HA -0.189 3.981 4.170 0.000 0.000 0.241 87 I C 2.024 178.129 176.117 -0.020 0.000 1.085 87 I CA 1.415 62.712 61.300 -0.005 0.000 1.378 87 I CB -0.374 37.617 38.000 -0.015 0.000 1.076 87 I HN 0.104 nan 8.210 nan 0.000 0.415 88 L N -0.599 120.609 121.223 -0.026 0.000 2.607 88 L HA 0.365 4.705 4.340 0.000 0.000 0.228 88 L C 1.555 178.410 176.870 -0.026 0.000 1.123 88 L CA 0.256 55.078 54.840 -0.030 0.000 0.890 88 L CB -0.917 41.125 42.059 -0.030 0.000 1.103 88 L HN 0.445 nan 8.230 nan 0.000 0.468 89 G N 1.521 110.310 108.800 -0.019 0.000 2.611 89 G HA2 -0.429 3.531 3.960 0.000 0.000 0.301 89 G HA3 -0.429 3.531 3.960 0.000 0.000 0.301 89 G C 0.276 175.167 174.900 -0.015 0.000 1.233 89 G CA 0.842 45.934 45.100 -0.014 0.000 0.993 89 G HN 0.392 nan 8.290 nan 0.000 0.553 90 D N 1.609 122.000 120.400 -0.014 0.000 2.363 90 D HA 0.392 5.032 4.640 0.000 0.000 0.226 90 D C 1.529 177.821 176.300 -0.014 0.000 1.020 90 D CA 1.018 55.010 54.000 -0.013 0.000 0.892 90 D CB -0.046 40.748 40.800 -0.011 0.000 0.900 90 D HN 0.643 nan 8.370 nan 0.000 0.531 96 K N 3.231 123.625 120.400 -0.010 0.000 2.290 96 K HA 0.394 4.714 4.320 0.000 0.000 0.250 96 K C 1.090 177.687 176.600 -0.006 0.000 1.092 96 K CA -0.106 56.177 56.287 -0.007 0.000 1.006 96 K CB 0.942 33.439 32.500 -0.004 0.000 1.549 96 K HN 0.688 nan 8.250 nan 0.000 0.436 97 S N 2.158 117.854 115.700 -0.006 0.000 2.378 97 S HA -0.259 4.211 4.470 0.000 0.000 0.229 97 S C 1.476 176.075 174.600 -0.001 0.000 1.052 97 S CA 2.094 60.291 58.200 -0.005 0.000 1.084 97 S CB -0.201 62.997 63.200 -0.004 0.000 0.950 97 S HN 0.694 nan 8.310 nan 0.000 0.440 98 E N 0.579 120.779 120.200 0.000 0.000 2.396 98 E HA -0.067 4.283 4.350 0.000 0.000 0.200 98 E C 1.420 178.021 176.600 0.003 0.000 1.023 98 E CA 1.344 57.746 56.400 0.002 0.000 0.857 98 E CB -0.477 29.224 29.700 0.002 0.000 0.775 98 E HN 0.395 nan 8.360 nan 0.000 0.525 99 T N -0.601 113.954 114.554 0.002 0.000 3.170 99 T HA 0.163 4.513 4.350 0.000 0.000 0.288 99 T C -0.464 174.239 174.700 0.004 0.000 0.992 99 T CA -0.209 61.893 62.100 0.004 0.000 0.909 99 T CB 0.171 69.041 68.868 0.003 0.000 1.133 99 T HN 0.120 nan 8.240 nan 0.000 0.530 100 T N 1.971 116.527 114.554 0.003 0.000 2.829 100 T HA 0.789 5.139 4.350 0.000 0.000 0.280 100 T C -0.584 174.121 174.700 0.007 0.000 0.999 100 T CA -0.586 61.516 62.100 0.004 0.000 0.983 100 T CB 1.701 70.567 68.868 -0.003 0.000 0.968 100 T HN 0.231 nan 8.240 nan 0.000 0.446 101 A N 2.376 125.204 122.820 0.013 0.000 2.337 101 A HA 0.804 5.124 4.320 0.000 0.000 0.329 101 A C -0.089 177.508 177.584 0.022 0.000 1.146 101 A CA -0.696 51.353 52.037 0.020 0.000 0.800 101 A CB 0.853 19.868 19.000 0.025 0.000 1.220 101 A HN 0.729 nan 8.150 nan 0.000 0.472 102 T N 2.720 117.291 114.554 0.029 0.000 2.848 102 T HA 0.556 4.906 4.350 0.000 0.000 0.285 102 T C -0.978 173.763 174.700 0.068 0.000 0.995 102 T CA -0.340 61.780 62.100 0.034 0.000 0.970 102 T CB 1.076 69.949 68.868 0.009 0.000 0.976 102 T HN 0.534 nan 8.240 nan 0.000 0.441 103 L N 2.751 124.026 121.223 0.087 0.000 2.376 103 L HA 0.724 5.064 4.340 0.000 0.000 0.275 103 L C -0.212 176.761 176.870 0.171 0.000 0.987 103 L CA -0.946 53.964 54.840 0.118 0.000 0.828 103 L CB 1.335 43.453 42.059 0.098 0.000 1.249 103 L HN 0.845 nan 8.230 nan 0.000 0.409 104 A N 3.287 126.237 122.820 0.216 0.000 2.409 104 A HA 0.577 4.897 4.320 0.000 0.000 0.267 104 A C 0.308 178.006 177.584 0.190 0.000 1.127 104 A CA -0.027 52.166 52.037 0.259 0.000 0.795 104 A CB 0.311 19.423 19.000 0.187 0.000 1.061 104 A HN 0.754 nan 8.150 nan 0.000 0.502 105 T N -1.407 113.247 114.554 0.167 0.000 2.883 105 T HA 0.556 4.906 4.350 0.000 0.000 0.284 105 T C -0.371 174.361 174.700 0.053 0.000 1.041 105 T CA -0.690 61.505 62.100 0.157 0.000 1.007 105 T CB 1.042 70.007 68.868 0.161 0.000 1.220 105 T HN 0.516 nan 8.240 nan 0.000 0.552 106 V N 2.061 121.983 119.914 0.013 0.000 2.223 106 V HA 0.569 4.689 4.120 0.000 0.000 0.249 106 V C 1.329 177.422 176.094 -0.001 0.000 1.233 106 V CA 0.513 62.767 62.300 -0.077 0.000 1.131 106 V CB -1.071 30.633 31.823 -0.199 0.000 1.298 106 V HN 1.482 nan 8.190 nan 0.000 0.498 107 G N 3.965 112.769 108.800 0.008 0.000 2.860 107 G HA2 -0.031 3.929 3.960 0.000 0.000 0.553 107 G HA3 -0.031 3.929 3.960 0.000 0.000 0.553 107 G C 0.836 175.773 174.900 0.061 0.000 1.439 107 G CA -0.221 44.898 45.100 0.032 0.000 0.879 107 G HN 0.998 nan 8.290 nan 0.000 0.545 108 G N -1.269 107.561 108.800 0.050 0.000 2.432 108 G HA2 0.030 3.990 3.960 0.000 0.000 0.219 108 G HA3 0.030 3.990 3.960 0.000 0.000 0.219 108 G C 1.865 176.829 174.900 0.107 0.000 1.135 108 G CA 2.339 47.472 45.100 0.055 0.000 0.767 108 G HN 1.235 nan 8.290 nan 0.000 0.550 109 T N 0.987 115.627 114.554 0.143 0.000 2.746 109 T HA -0.063 4.287 4.350 0.000 0.000 0.267 109 T C 2.506 177.301 174.700 0.158 0.000 1.039 109 T CA 1.461 63.686 62.100 0.207 0.000 1.142 109 T CB -0.554 68.446 68.868 0.220 0.000 0.866 109 T HN 0.354 nan 8.240 nan 0.000 0.444 110 G N 0.932 109.808 108.800 0.126 0.000 2.432 110 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 110 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 110 G C 1.788 176.777 174.900 0.148 0.000 1.135 110 G CA 0.892 46.074 45.100 0.137 0.000 0.767 110 G HN 0.584 nan 8.290 nan 0.000 0.550 111 A N 0.521 123.421 122.820 0.133 0.000 1.898 111 A HA 0.132 4.452 4.320 0.000 0.000 0.216 111 A C 2.423 180.084 177.584 0.128 0.000 1.181 111 A CA 1.155 53.267 52.037 0.126 0.000 0.620 111 A CB -0.370 18.695 19.000 0.109 0.000 0.819 111 A HN 0.350 nan 8.150 nan 0.000 0.442 112 L N -1.114 120.199 121.223 0.150 0.000 2.017 112 L HA -0.192 4.148 4.340 0.000 0.000 0.208 112 L C 2.775 179.736 176.870 0.151 0.000 1.073 112 L CA 1.784 56.725 54.840 0.168 0.000 0.745 112 L CB -0.425 41.783 42.059 0.248 0.000 0.894 112 L HN 0.398 nan 8.230 nan 0.000 0.432 113 R N 0.283 120.874 120.500 0.152 0.000 2.083 113 R HA -0.226 4.114 4.340 0.000 0.000 0.237 113 R C 2.232 178.603 176.300 0.119 0.000 1.137 113 R CA 1.696 57.879 56.100 0.138 0.000 0.951 113 R CB -0.519 29.865 30.300 0.140 0.000 0.851 113 R HN 0.186 nan 8.270 nan 0.000 0.434 114 Q N -0.447 119.423 119.800 0.117 0.000 2.170 114 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 114 Q C 1.865 177.916 176.000 0.086 0.000 0.976 114 Q CA 1.941 57.800 55.803 0.094 0.000 0.858 114 Q CB -0.320 28.479 28.738 0.101 0.000 0.907 114 Q HN 0.479 nan 8.270 nan 0.000 0.433 115 A N -0.295 122.582 122.820 0.094 0.000 1.898 115 A HA -0.119 4.201 4.320 0.000 0.000 0.216 115 A C 1.978 179.610 177.584 0.080 0.000 1.181 115 A CA 1.139 53.227 52.037 0.084 0.000 0.620 115 A CB -0.634 18.419 19.000 0.089 0.000 0.819 115 A HN 0.404 nan 8.150 nan 0.000 0.442 116 L N -0.570 120.706 121.223 0.089 0.000 2.093 116 L HA -0.156 4.184 4.340 0.000 0.000 0.208 116 L C 2.644 179.556 176.870 0.069 0.000 1.085 116 L CA 1.149 56.038 54.840 0.082 0.000 0.755 116 L CB -0.537 41.578 42.059 0.094 0.000 0.904 116 L HN 0.366 nan 8.230 nan 0.000 0.435 117 E N 0.115 120.357 120.200 0.071 0.000 2.047 117 E HA -0.220 4.130 4.350 0.000 0.000 0.191 117 E C 2.154 178.789 176.600 0.059 0.000 0.987 117 E CA 1.030 57.467 56.400 0.061 0.000 0.799 117 E CB -0.397 29.339 29.700 0.060 0.000 0.752 117 E HN 0.264 nan 8.360 nan 0.000 0.449 118 L N 1.323 122.583 121.223 0.062 0.000 1.990 118 L HA -0.180 4.160 4.340 0.000 0.000 0.213 118 L C 2.294 179.193 176.870 0.049 0.000 1.072 118 L CA 2.347 57.222 54.840 0.058 0.000 0.755 118 L CB -0.867 41.227 42.059 0.058 0.000 0.889 118 L HN 0.065 nan 8.230 nan 0.000 0.432 119 A N -0.495 122.356 122.820 0.051 0.000 1.883 119 A HA -0.291 4.029 4.320 0.000 0.000 0.217 119 A C 2.557 180.165 177.584 0.041 0.000 1.186 119 A CA 2.025 54.090 52.037 0.047 0.000 0.624 119 A CB -0.757 18.276 19.000 0.055 0.000 0.822 119 A HN 0.525 nan 8.150 nan 0.000 0.444 120 R N -0.947 119.578 120.500 0.041 0.000 2.152 120 R HA -0.067 4.273 4.340 0.000 0.000 0.232 120 R C 2.071 178.387 176.300 0.026 0.000 1.117 120 R CA 1.531 57.650 56.100 0.032 0.000 0.981 120 R CB -0.290 30.027 30.300 0.029 0.000 0.870 120 R HN 0.603 nan 8.270 nan 0.000 0.451 121 M N -0.795 118.823 119.600 0.030 0.000 2.175 121 M HA -0.073 4.407 4.480 0.000 0.000 0.264 121 M C 2.240 178.548 176.300 0.013 0.000 1.063 121 M CA 1.684 56.997 55.300 0.022 0.000 1.119 121 M CB -0.021 32.597 32.600 0.029 0.000 1.377 121 M HN 0.254 nan 8.290 nan 0.000 0.415 122 A N -0.271 122.559 122.820 0.017 0.000 2.072 122 A HA 0.012 4.332 4.320 0.000 0.000 0.216 122 A C 0.744 178.337 177.584 0.015 0.000 1.156 122 A CA 0.817 52.861 52.037 0.013 0.000 0.701 122 A CB -0.103 18.907 19.000 0.017 0.000 0.816 122 A HN 0.476 nan 8.150 nan 0.000 0.458 123 N N -1.178 117.534 118.700 0.020 0.000 2.653 123 N HA 0.302 5.042 4.740 0.000 0.000 0.261 123 N C -2.842 172.681 175.510 0.021 0.000 1.216 123 N CA -1.604 51.459 53.050 0.022 0.000 0.784 123 N CB 1.341 39.846 38.487 0.030 0.000 1.327 123 N HN -0.211 nan 8.380 nan 0.000 0.539 124 P HA 0.008 nan 4.420 nan 0.000 0.222 124 P C -0.276 177.031 177.300 0.011 0.000 1.147 124 P CA 1.082 64.189 63.100 0.011 0.000 0.790 124 P CB 0.290 31.993 31.700 0.005 0.000 0.780 125 D N -0.291 120.119 120.400 0.016 0.000 2.460 125 D HA 0.049 4.689 4.640 0.000 0.000 0.229 125 D C 0.768 177.084 176.300 0.028 0.000 1.170 125 D CA -0.008 54.003 54.000 0.017 0.000 0.827 125 D CB 0.169 40.979 40.800 0.017 0.000 0.973 125 D HN 0.126 nan 8.370 nan 0.000 0.496 134 F N 4.255 124.274 119.950 0.116 0.000 2.410 134 F HA 0.765 5.292 4.527 0.000 0.000 0.349 134 F C 0.394 176.336 175.800 0.237 0.000 1.117 134 F CA -0.559 57.560 58.000 0.198 0.000 1.104 134 F CB 1.901 41.062 39.000 0.268 0.000 1.122 134 F HN 0.434 nan 8.300 nan 0.000 0.483 135 V N -0.001 120.042 119.914 0.215 0.000 2.914 135 V HA 0.756 4.876 4.120 0.000 0.000 0.314 135 V C -0.177 175.590 176.094 -0.545 0.000 1.084 135 V CA -1.184 61.112 62.300 -0.005 0.000 0.963 135 V CB 1.345 33.163 31.823 -0.008 0.000 1.025 135 V HN 0.738 nan 8.190 nan 0.000 0.432 136 S N 0.929 116.196 115.700 -0.722 0.000 2.579 136 S HA 0.342 4.812 4.470 0.000 0.000 0.275 136 S C -0.291 174.105 174.600 -0.340 0.000 1.345 136 S CA -0.059 57.558 58.200 -0.971 0.000 1.031 136 S CB 0.834 63.721 63.200 -0.522 0.000 0.892 136 S HN 1.113 nan 8.310 nan 0.000 0.529 137 D N 2.442 122.729 120.400 -0.188 0.000 2.454 137 D HA 0.481 5.121 4.640 0.000 0.000 0.225 137 D C -2.091 174.286 176.300 0.128 0.000 1.081 137 D CA -1.873 52.125 54.000 -0.004 0.000 0.864 137 D CB 1.051 41.864 40.800 0.023 0.000 1.040 137 D HN 0.344 nan 8.370 nan 0.000 0.517 138 P HA 0.386 nan 4.420 nan 0.000 0.301 138 P C -0.579 176.778 177.300 0.095 0.000 1.309 138 P CA -0.488 62.650 63.100 0.063 0.000 0.782 138 P CB 1.932 33.653 31.700 0.035 0.000 1.282 139 T N -2.250 112.357 114.554 0.089 0.000 2.762 139 T HA 0.320 4.670 4.350 0.000 0.000 0.301 139 T C -1.846 172.981 174.700 0.212 0.000 1.299 139 T CA -0.456 61.746 62.100 0.170 0.000 1.005 139 T CB 0.169 69.212 68.868 0.292 0.000 1.377 139 T HN 0.322 nan 8.240 nan 0.000 0.504 140 W N 4.846 126.201 121.300 0.092 0.000 2.505 140 W HA 0.252 4.912 4.660 0.000 0.000 0.332 140 W C -1.525 174.938 176.519 -0.093 0.000 1.434 140 W CA -1.782 55.499 57.345 -0.106 0.000 1.320 140 W CB 0.387 29.641 29.460 -0.344 0.000 1.363 140 W HN 0.488 nan 8.180 nan 0.000 0.565 141 P HA -0.308 nan 4.420 nan 0.000 0.217 141 P C 0.796 177.843 177.300 -0.422 0.000 1.148 141 P CA 2.257 65.191 63.100 -0.276 0.000 0.834 141 P CB 0.303 31.845 31.700 -0.263 0.000 0.783 142 N N -0.969 117.181 118.700 -0.917 0.000 2.289 142 N HA -0.153 4.587 4.740 0.000 0.000 0.184 142 N C 1.738 176.991 175.510 -0.428 0.000 1.016 142 N CA 0.959 53.466 53.050 -0.905 0.000 0.872 142 N CB -0.990 36.419 38.487 -1.796 0.000 0.973 142 N HN 0.453 nan 8.380 nan 0.000 0.433 143 H N -0.574 118.383 119.070 -0.190 0.000 2.290 143 H HA -0.051 4.505 4.556 0.000 0.000 0.298 143 H C 1.831 177.152 175.328 -0.012 0.000 1.087 143 H CA 1.399 57.459 56.048 0.020 0.000 1.291 143 H CB 0.016 29.848 29.762 0.117 0.000 1.369 143 H HN -0.022 nan 8.280 nan 0.000 0.492 144 V N -0.292 119.682 119.914 0.100 0.000 2.358 144 V HA -0.265 3.855 4.120 0.000 0.000 0.246 144 V C 2.504 178.606 176.094 0.013 0.000 1.047 144 V CA 1.787 64.112 62.300 0.043 0.000 1.035 144 V CB -0.513 31.319 31.823 0.014 0.000 0.658 144 V HN 0.392 nan 8.190 nan 0.000 0.452 145 S N -0.166 115.509 115.700 -0.042 0.000 2.359 145 S HA -0.207 4.263 4.470 0.000 0.000 0.223 145 S C 1.924 176.537 174.600 0.022 0.000 1.039 145 S CA 2.085 60.257 58.200 -0.046 0.000 1.042 145 S CB -0.368 62.750 63.200 -0.138 0.000 0.915 145 S HN 0.508 nan 8.310 nan 0.000 0.439 146 I N 0.872 121.452 120.570 0.017 0.000 2.163 146 I HA -0.242 3.928 4.170 0.000 0.000 0.243 146 I C 2.537 178.750 176.117 0.160 0.000 1.085 146 I CA 1.544 62.904 61.300 0.101 0.000 1.347 146 I CB -0.372 37.683 38.000 0.092 0.000 1.044 146 I HN 0.372 nan 8.210 nan 0.000 0.408 147 M N 0.160 119.825 119.600 0.109 0.000 2.213 147 M HA -0.204 4.276 4.480 0.000 0.000 0.263 147 M C 1.857 178.199 176.300 0.069 0.000 1.062 147 M CA 1.973 57.324 55.300 0.085 0.000 1.105 147 M CB -0.638 32.001 32.600 0.064 0.000 1.385 147 M HN 0.278 nan 8.290 nan 0.000 0.417 148 N N -0.037 118.709 118.700 0.076 0.000 2.080 148 N HA -0.161 4.579 4.740 0.000 0.000 0.189 148 N C 1.609 177.176 175.510 0.094 0.000 1.036 148 N CA 1.146 54.234 53.050 0.063 0.000 0.846 148 N CB -0.233 38.287 38.487 0.055 0.000 1.015 148 N HN 0.156 nan 8.380 nan 0.000 0.423 149 F N 1.888 121.830 119.950 -0.013 0.000 2.087 149 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 149 F C 2.041 177.840 175.800 -0.002 0.000 1.100 149 F CA 1.549 59.544 58.000 -0.009 0.000 1.226 149 F CB -0.290 38.704 39.000 -0.010 0.000 0.983 149 F HN 0.009 nan 8.300 nan 0.000 0.479 150 M N -0.409 119.148 119.600 -0.071 0.000 2.476 150 M HA 0.102 4.582 4.480 0.000 0.000 0.262 150 M C 1.484 177.707 176.300 -0.128 0.000 1.079 150 M CA 1.147 56.349 55.300 -0.163 0.000 1.104 150 M CB -0.611 31.985 32.600 -0.007 0.000 1.409 150 M HN 0.398 nan 8.290 nan 0.000 0.467 151 G N 1.217 109.971 108.800 -0.077 0.000 2.160 151 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 151 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 151 G C -0.255 174.625 174.900 -0.033 0.000 1.022 151 G CA -0.349 44.716 45.100 -0.057 0.000 0.741 151 G HN 0.244 nan 8.290 nan 0.000 0.508 155 V N 2.811 122.679 119.914 -0.077 0.000 2.435 155 V HA 0.562 4.682 4.120 0.000 0.000 0.290 155 V C -0.085 175.910 176.094 -0.165 0.000 1.030 155 V CA -0.356 61.886 62.300 -0.098 0.000 0.881 155 V CB 1.705 33.500 31.823 -0.047 0.000 0.983 155 V HN 0.482 nan 8.190 nan 0.000 0.445 156 Q N 1.921 121.554 119.800 -0.277 0.000 2.413 156 Q HA 0.646 4.986 4.340 0.000 0.000 0.276 156 Q C -0.560 175.323 176.000 -0.195 0.000 1.099 156 Q CA -0.722 54.865 55.803 -0.360 0.000 0.814 156 Q CB 2.909 31.137 28.738 -0.850 0.000 1.379 156 Q HN 0.903 nan 8.270 nan 0.000 0.436 157 T N -1.457 113.058 114.554 -0.064 0.000 2.918 157 T HA 0.687 5.037 4.350 0.000 0.000 0.286 157 T C -0.847 173.968 174.700 0.190 0.000 1.026 157 T CA -0.667 61.442 62.100 0.015 0.000 1.031 157 T CB 0.721 69.575 68.868 -0.023 0.000 1.046 157 T HN 0.507 nan 8.240 nan 0.000 0.479 158 Y N -0.620 119.798 120.300 0.197 0.000 2.409 158 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 158 Y C 0.046 176.041 175.900 0.159 0.000 0.973 158 Y CA -1.708 56.505 58.100 0.190 0.000 1.064 158 Y CB 1.139 39.719 38.460 0.199 0.000 1.207 158 Y HN 0.653 nan 8.280 nan 0.000 0.452 159 R N 2.161 122.825 120.500 0.274 0.000 2.570 159 R HA 0.061 4.401 4.340 0.000 0.000 0.277 159 R C -0.796 175.691 176.300 0.312 0.000 1.039 159 R CA 0.642 56.858 56.100 0.194 0.000 1.065 159 R CB 0.253 30.619 30.300 0.110 0.000 0.964 159 R HN 0.972 nan 8.270 nan 0.000 0.428 160 Y N 2.367 122.726 120.300 0.099 0.000 3.147 160 Y HA 0.189 4.739 4.550 0.000 0.000 0.219 160 Y C -0.550 175.401 175.900 0.085 0.000 1.021 160 Y CA -0.391 57.772 58.100 0.104 0.000 1.440 160 Y CB 0.326 38.809 38.460 0.039 0.000 1.472 160 Y HN 0.474 nan 8.280 nan 0.000 0.408 161 F N 3.530 123.490 119.950 0.015 0.000 2.438 161 F HA 0.272 4.799 4.527 0.000 0.000 0.356 161 F C -0.049 175.703 175.800 -0.080 0.000 1.099 161 F CA -0.876 57.078 58.000 -0.076 0.000 1.185 161 F CB 0.413 39.428 39.000 0.025 0.000 1.115 161 F HN 0.076 nan 8.300 nan 0.000 0.526 162 D N 5.385 125.369 120.400 -0.694 0.000 2.428 162 D HA 0.247 4.887 4.640 0.000 0.000 0.221 162 D C 0.866 176.641 176.300 -0.876 0.000 1.123 162 D CA 0.153 53.812 54.000 -0.567 0.000 0.869 162 D CB 1.499 42.060 40.800 -0.399 0.000 1.032 162 D HN 0.761 nan 8.370 nan 0.000 0.506 163 A N 3.962 126.439 122.820 -0.572 0.000 2.032 163 A HA -0.215 4.105 4.320 0.000 0.000 0.221 163 A C 1.876 179.253 177.584 -0.345 0.000 1.165 163 A CA 1.540 53.333 52.037 -0.407 0.000 0.645 163 A CB -0.191 18.743 19.000 -0.110 0.000 0.807 163 A HN 0.704 nan 8.150 nan 0.000 0.453 164 E N -0.725 119.292 120.200 -0.306 0.000 2.030 164 E HA -0.113 4.237 4.350 0.000 0.000 0.189 164 E C 1.986 178.415 176.600 -0.285 0.000 0.974 164 E CA 1.436 57.694 56.400 -0.237 0.000 0.807 164 E CB -0.039 29.562 29.700 -0.165 0.000 0.771 164 E HN 0.659 nan 8.360 nan 0.000 0.451 165 T N -1.918 112.456 114.554 -0.300 0.000 3.113 165 T HA 0.122 4.472 4.350 0.000 0.000 0.256 165 T C 0.756 175.238 174.700 -0.363 0.000 1.131 165 T CA 0.383 62.325 62.100 -0.264 0.000 1.074 165 T CB -0.007 68.749 68.868 -0.187 0.000 0.944 165 T HN 0.153 nan 8.240 nan 0.000 0.516 166 R N 0.014 120.165 120.500 -0.582 0.000 4.000 166 R HA -0.115 4.225 4.340 0.000 0.000 0.362 166 R C 0.828 177.018 176.300 -0.183 0.000 1.183 166 R CA 0.924 56.650 56.100 -0.623 0.000 1.011 166 R CB -2.124 27.625 30.300 -0.917 0.000 1.501 166 R HN 0.725 nan 8.270 nan 0.000 0.553 167 G N -1.397 107.246 108.800 -0.262 0.000 2.782 167 G HA2 0.574 4.534 3.960 0.000 0.000 0.201 167 G HA3 0.574 4.534 3.960 0.000 0.000 0.201 167 G C -0.728 174.048 174.900 -0.207 0.000 1.374 167 G CA -0.142 44.906 45.100 -0.087 0.000 1.039 167 G HN 0.043 nan 8.290 nan 0.000 0.576 168 V N 0.696 120.481 119.914 -0.215 0.000 2.427 168 V HA 0.248 4.368 4.120 0.000 0.000 0.286 168 V C -0.577 175.393 176.094 -0.208 0.000 1.034 168 V CA -0.422 61.668 62.300 -0.350 0.000 0.893 168 V CB 1.597 33.140 31.823 -0.467 0.000 0.982 168 V HN 0.697 nan 8.190 nan 0.000 0.452 169 D N 3.253 123.535 120.400 -0.196 0.000 2.619 169 D HA 0.080 4.720 4.640 0.000 0.000 0.224 169 D C 0.825 177.111 176.300 -0.023 0.000 1.133 169 D CA -0.200 53.743 54.000 -0.095 0.000 1.017 169 D CB -0.069 40.676 40.800 -0.090 0.000 1.077 169 D HN 0.397 nan 8.370 nan 0.000 0.503 170 F N 1.816 121.674 119.950 -0.154 0.000 2.126 170 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 170 F C 1.935 177.687 175.800 -0.078 0.000 1.096 170 F CA 1.382 59.308 58.000 -0.124 0.000 1.255 170 F CB 0.085 39.011 39.000 -0.122 0.000 0.997 170 F HN 0.260 nan 8.300 nan 0.000 0.479 171 E N -0.162 119.993 120.200 -0.074 0.000 2.058 171 E HA -0.120 4.230 4.350 0.000 0.000 0.194 171 E C 2.503 179.010 176.600 -0.156 0.000 0.997 171 E CA 1.485 57.802 56.400 -0.138 0.000 0.801 171 E CB -1.069 28.602 29.700 -0.049 0.000 0.746 171 E HN 0.431 nan 8.360 nan 0.000 0.450 172 G N 0.216 108.959 108.800 -0.095 0.000 2.408 172 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 172 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 172 G C 1.609 176.477 174.900 -0.054 0.000 1.150 172 G CA 0.905 45.972 45.100 -0.055 0.000 0.776 172 G HN 0.268 nan 8.290 nan 0.000 0.542 173 M N 0.162 119.709 119.600 -0.087 0.000 2.086 173 M HA -0.002 4.478 4.480 0.000 0.000 0.261 173 M C 2.527 178.685 176.300 -0.236 0.000 1.067 173 M CA 1.578 56.839 55.300 -0.065 0.000 1.116 173 M CB -0.136 32.438 32.600 -0.043 0.000 1.348 173 M HN 0.095 nan 8.290 nan 0.000 0.407 174 K N 0.168 120.310 120.400 -0.430 0.000 2.097 174 K HA -0.113 4.207 4.320 0.000 0.000 0.206 174 K C 2.002 178.463 176.600 -0.232 0.000 1.049 174 K CA 1.312 57.350 56.287 -0.414 0.000 0.933 174 K CB -0.289 31.891 32.500 -0.534 0.000 0.717 174 K HN 0.458 nan 8.250 nan 0.000 0.442 175 A N 2.193 124.913 122.820 -0.167 0.000 1.858 175 A HA -0.210 4.110 4.320 0.000 0.000 0.216 175 A C 1.658 179.209 177.584 -0.056 0.000 1.190 175 A CA 1.974 53.956 52.037 -0.092 0.000 0.617 175 A CB -0.445 18.520 19.000 -0.059 0.000 0.827 175 A HN 0.178 nan 8.150 nan 0.000 0.443 176 D N -0.485 119.904 120.400 -0.019 0.000 2.178 176 D HA -0.074 4.566 4.640 0.000 0.000 0.202 176 D C 1.741 178.024 176.300 -0.028 0.000 0.974 176 D CA 0.734 54.769 54.000 0.057 0.000 0.841 176 D CB -0.334 40.571 40.800 0.176 0.000 0.953 176 D HN 0.259 nan 8.370 nan 0.000 0.478 177 L N 1.023 122.152 121.223 -0.156 0.000 2.093 177 L HA -0.029 4.311 4.340 0.000 0.000 0.208 177 L C 2.266 178.964 176.870 -0.286 0.000 1.085 177 L CA 0.999 55.644 54.840 -0.325 0.000 0.755 177 L CB -0.818 41.025 42.059 -0.361 0.000 0.904 177 L HN -0.055 nan 8.230 nan 0.000 0.435 178 A N -1.017 121.694 122.820 -0.182 0.000 2.070 178 A HA -0.042 4.278 4.320 0.000 0.000 0.220 178 A C 2.259 179.781 177.584 -0.103 0.000 1.159 178 A CA 1.303 53.260 52.037 -0.133 0.000 0.656 178 A CB -0.703 18.238 19.000 -0.097 0.000 0.800 178 A HN 0.374 nan 8.150 nan 0.000 0.453 179 A N -0.703 122.067 122.820 -0.083 0.000 2.235 179 A HA 0.568 4.888 4.320 0.000 0.000 0.208 179 A C 1.274 178.859 177.584 0.000 0.000 1.172 179 A CA 0.653 52.689 52.037 -0.003 0.000 0.786 179 A CB -0.764 18.286 19.000 0.083 0.000 0.804 179 A HN 0.854 nan 8.150 nan 0.000 0.479 180 A N 0.394 123.089 122.820 -0.208 0.000 2.332 180 A HA 0.560 4.880 4.320 0.000 0.000 0.258 180 A C 0.206 177.751 177.584 -0.065 0.000 1.087 180 A CA -0.223 51.651 52.037 -0.270 0.000 0.802 180 A CB 0.383 18.994 19.000 -0.649 0.000 1.042 180 A HN 0.239 nan 8.150 nan 0.000 0.489 181 K N 0.732 121.149 120.400 0.027 0.000 2.313 181 K HA 0.381 4.701 4.320 0.000 0.000 0.235 181 K C -0.372 176.243 176.600 0.024 0.000 1.035 181 K CA -0.986 55.319 56.287 0.030 0.000 0.868 181 K CB 0.858 33.394 32.500 0.061 0.000 1.232 181 K HN 0.723 nan 8.250 nan 0.000 0.459 182 K N 0.145 120.557 120.400 0.019 0.000 2.448 182 K HA 0.113 4.433 4.320 0.000 0.000 0.278 182 K C 0.682 177.302 176.600 0.034 0.000 1.009 182 K CA 1.478 57.775 56.287 0.018 0.000 0.995 182 K CB -0.127 32.381 32.500 0.014 0.000 0.917 182 K HN 0.746 nan 8.250 nan 0.000 0.481 183 G N 2.913 111.735 108.800 0.035 0.000 2.217 183 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 183 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 183 G C -0.180 174.762 174.900 0.070 0.000 0.990 183 G CA 0.217 45.344 45.100 0.046 0.000 0.627 183 G HN 0.706 nan 8.290 nan 0.000 0.522 184 D N 0.207 120.662 120.400 0.090 0.000 2.357 184 D HA 0.537 5.177 4.640 0.000 0.000 0.242 184 D C 0.617 176.999 176.300 0.138 0.000 1.153 184 D CA 0.149 54.245 54.000 0.160 0.000 0.918 184 D CB 0.902 41.852 40.800 0.251 0.000 1.181 184 D HN 0.361 nan 8.370 nan 0.000 0.435 185 M N 1.356 121.075 119.600 0.198 0.000 2.311 185 M HA 0.373 4.853 4.480 0.000 0.000 0.325 185 M C -1.727 174.708 176.300 0.226 0.000 1.061 185 M CA -0.757 54.639 55.300 0.159 0.000 0.957 185 M CB 1.487 34.164 32.600 0.128 0.000 1.646 185 M HN -0.031 nan 8.290 nan 0.000 0.434 186 V N 5.909 125.909 119.914 0.143 0.000 2.357 186 V HA 0.344 4.464 4.120 0.000 0.000 0.284 186 V C -0.664 175.529 176.094 0.164 0.000 1.018 186 V CA -0.842 61.553 62.300 0.157 0.000 0.841 186 V CB 1.247 33.055 31.823 -0.025 0.000 0.991 186 V HN 0.741 nan 8.190 nan 0.000 0.437 187 L N 7.403 128.759 121.223 0.221 0.000 2.261 187 L HA 0.499 4.839 4.340 0.000 0.000 0.289 187 L C -0.679 176.322 176.870 0.220 0.000 1.059 187 L CA 0.320 55.237 54.840 0.129 0.000 0.816 187 L CB 0.361 42.402 42.059 -0.030 0.000 1.191 187 L HN 0.354 nan 8.230 nan 0.000 0.431 188 L N 5.043 126.395 121.223 0.214 0.000 2.334 188 L HA 0.445 4.785 4.340 0.000 0.000 0.273 188 L C 0.181 177.252 176.870 0.336 0.000 1.013 188 L CA -0.404 54.636 54.840 0.334 0.000 0.816 188 L CB 1.412 43.688 42.059 0.361 0.000 1.278 188 L HN 0.575 nan 8.230 nan 0.000 0.431 189 H N 1.579 120.809 119.070 0.266 0.000 2.620 189 H HA 0.121 4.677 4.556 0.000 0.000 0.313 189 H C 0.950 176.519 175.328 0.402 0.000 1.075 189 H CA 0.066 56.273 56.048 0.265 0.000 1.397 189 H CB 1.604 31.492 29.762 0.210 0.000 1.446 189 H HN 0.879 nan 8.280 nan 0.000 0.493 190 G N 2.830 111.876 108.800 0.409 0.000 2.442 190 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 190 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 190 G C 0.643 175.783 174.900 0.400 0.000 1.141 190 G CA 1.183 46.487 45.100 0.340 0.000 0.763 190 G HN 0.798 nan 8.290 nan 0.000 0.554 191 C N -5.325 114.210 119.300 0.392 0.000 3.211 191 C HA 0.432 4.892 4.460 0.000 0.000 0.350 191 C C 0.437 175.613 174.990 0.310 0.000 1.413 191 C CA -0.987 58.242 59.018 0.352 0.000 1.203 191 C CB 0.420 28.311 27.740 0.251 0.000 1.506 191 C HN 0.905 nan 8.230 nan 0.000 0.448 192 C N 2.015 121.454 119.300 0.230 0.000 3.349 192 C HA -0.119 4.341 4.460 0.000 0.000 0.275 192 C C 0.584 175.642 174.990 0.113 0.000 1.322 192 C CA 1.189 60.273 59.018 0.110 0.000 2.261 192 C CB -3.353 24.387 27.740 -0.000 0.000 1.446 192 C HN 1.220 nan 8.230 nan 0.000 0.533 193 H N 2.007 121.109 119.070 0.054 0.000 3.157 193 H HA 0.057 4.613 4.556 0.000 0.000 0.299 193 H C 0.502 175.783 175.328 -0.079 0.000 0.961 193 H CA 1.110 57.103 56.048 -0.091 0.000 1.428 193 H CB 0.454 30.101 29.762 -0.192 0.000 1.459 193 H HN 0.698 nan 8.280 nan 0.000 0.566 194 N N 7.096 125.588 118.700 -0.347 0.000 2.419 194 N HA 0.140 4.880 4.740 0.000 0.000 0.277 194 N C -1.962 173.303 175.510 -0.407 0.000 1.006 194 N CA -2.280 50.636 53.050 -0.224 0.000 0.923 194 N CB 1.635 40.057 38.487 -0.108 0.000 1.140 194 N HN 0.381 nan 8.380 nan 0.000 0.488 195 P HA 0.046 nan 4.420 nan 0.000 0.252 195 P C 0.856 178.080 177.300 -0.127 0.000 1.218 195 P CA 0.535 63.493 63.100 -0.236 0.000 0.807 195 P CB 0.287 31.857 31.700 -0.217 0.000 1.072 196 T N -3.546 110.963 114.554 -0.076 0.000 2.821 196 T HA 0.089 4.439 4.350 0.000 0.000 0.267 196 T C 1.805 176.313 174.700 -0.320 0.000 1.046 196 T CA 1.608 63.516 62.100 -0.320 0.000 1.139 196 T CB -1.385 67.094 68.868 -0.648 0.000 0.871 196 T HN 0.202 nan 8.240 nan 0.000 0.454 197 G N 1.369 110.094 108.800 -0.126 0.000 2.176 197 G HA2 -0.016 3.944 3.960 0.000 0.000 0.253 197 G HA3 -0.016 3.944 3.960 0.000 0.000 0.253 197 G C 0.216 174.934 174.900 -0.304 0.000 0.979 197 G CA 0.042 45.027 45.100 -0.191 0.000 0.641 197 G HN 1.277 nan 8.290 nan 0.000 0.530 198 A N 0.161 122.843 122.820 -0.229 0.000 2.328 198 A HA 0.712 5.032 4.320 0.000 0.000 0.284 198 A C 0.159 177.825 177.584 0.137 0.000 1.160 198 A CA -0.231 51.810 52.037 0.007 0.000 0.818 198 A CB 0.468 19.551 19.000 0.139 0.000 1.087 198 A HN 0.363 nan 8.150 nan 0.000 0.504 199 N N 1.360 120.145 118.700 0.142 0.000 2.262 199 N HA 0.459 5.199 4.740 0.000 0.000 0.295 199 N C -1.059 174.508 175.510 0.095 0.000 1.161 199 N CA -0.554 52.615 53.050 0.197 0.000 0.767 199 N CB 1.573 40.194 38.487 0.224 0.000 1.499 199 N HN 0.551 nan 8.380 nan 0.000 0.476 200 L N 0.834 122.104 121.223 0.079 0.000 2.418 200 L HA 0.309 4.649 4.340 0.000 0.000 0.265 200 L C 1.441 178.338 176.870 0.045 0.000 1.143 200 L CA -0.386 54.384 54.840 -0.117 0.000 0.809 200 L CB 0.673 42.423 42.059 -0.516 0.000 1.124 200 L HN 0.654 nan 8.230 nan 0.000 0.456 201 T N -1.207 113.320 114.554 -0.044 0.000 2.824 201 T HA 0.189 4.539 4.350 0.000 0.000 0.277 201 T C 0.806 175.636 174.700 0.217 0.000 0.975 201 T CA -0.757 61.383 62.100 0.067 0.000 0.966 201 T CB 1.122 69.968 68.868 -0.038 0.000 1.054 201 T HN 0.429 nan 8.240 nan 0.000 0.533 202 L N 0.610 121.958 121.223 0.209 0.000 2.201 202 L HA 0.069 4.409 4.340 0.000 0.000 0.212 202 L C 1.750 178.725 176.870 0.175 0.000 1.105 202 L CA 1.842 56.824 54.840 0.236 0.000 0.775 202 L CB -1.119 41.004 42.059 0.106 0.000 0.913 202 L HN 0.800 nan 8.230 nan 0.000 0.440 203 D N -1.418 119.020 120.400 0.063 0.000 2.117 203 D HA -0.196 4.444 4.640 0.000 0.000 0.198 203 D C 2.103 178.383 176.300 -0.032 0.000 0.982 203 D CA 1.190 55.197 54.000 0.012 0.000 0.828 203 D CB -0.052 40.725 40.800 -0.038 0.000 0.967 203 D HN 0.444 nan 8.370 nan 0.000 0.464 204 Q N -0.673 119.005 119.800 -0.203 0.000 2.124 204 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 204 Q C 1.794 177.767 176.000 -0.046 0.000 0.977 204 Q CA 0.961 56.465 55.803 -0.499 0.000 0.850 204 Q CB -0.159 27.963 28.738 -1.027 0.000 0.901 204 Q HN 0.473 nan 8.270 nan 0.000 0.429 205 W N 0.629 121.930 121.300 0.001 0.000 2.358 205 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 205 W C 2.534 179.097 176.519 0.074 0.000 1.208 205 W CA 1.103 58.490 57.345 0.070 0.000 1.274 205 W CB -0.178 29.312 29.460 0.050 0.000 1.138 205 W HN 0.165 nan 8.180 nan 0.000 0.515 206 A N 0.165 123.161 122.820 0.294 0.000 1.902 206 A HA -0.236 4.084 4.320 0.000 0.000 0.217 206 A C 1.772 179.456 177.584 0.168 0.000 1.181 206 A CA 1.851 54.002 52.037 0.189 0.000 0.623 206 A CB -0.781 18.295 19.000 0.126 0.000 0.818 206 A HN 0.364 nan 8.150 nan 0.000 0.443 207 E N -0.409 119.905 120.200 0.190 0.000 2.051 207 E HA -0.169 4.181 4.350 0.000 0.000 0.192 207 E C 1.889 178.579 176.600 0.150 0.000 0.991 207 E CA 1.139 57.656 56.400 0.196 0.000 0.799 207 E CB -0.255 29.653 29.700 0.347 0.000 0.748 207 E HN 0.514 nan 8.360 nan 0.000 0.449 208 I N 1.127 121.809 120.570 0.186 0.000 2.264 208 I HA -0.235 3.935 4.170 0.000 0.000 0.248 208 I C 2.462 178.627 176.117 0.080 0.000 1.111 208 I CA 1.050 62.398 61.300 0.080 0.000 1.382 208 I CB -1.433 36.598 38.000 0.052 0.000 1.060 208 I HN 0.010 nan 8.210 nan 0.000 0.418 209 A N 0.205 123.111 122.820 0.143 0.000 1.933 209 A HA -0.162 4.158 4.320 0.000 0.000 0.218 209 A C 2.583 180.203 177.584 0.061 0.000 1.175 209 A CA 1.950 54.055 52.037 0.114 0.000 0.628 209 A CB -0.685 18.394 19.000 0.132 0.000 0.814 209 A HN 0.417 nan 8.150 nan 0.000 0.444 210 S N 0.048 115.782 115.700 0.056 0.000 2.359 210 S HA -0.146 4.324 4.470 0.000 0.000 0.224 210 S C 1.820 176.421 174.600 0.002 0.000 1.035 210 S CA 1.594 59.812 58.200 0.029 0.000 1.018 210 S CB -0.531 62.689 63.200 0.033 0.000 0.876 210 S HN 0.560 nan 8.310 nan 0.000 0.448 211 I N 1.389 121.949 120.570 -0.017 0.000 2.179 211 I HA -0.202 3.968 4.170 0.000 0.000 0.242 211 I C 2.172 178.254 176.117 -0.059 0.000 1.088 211 I CA 1.145 62.411 61.300 -0.057 0.000 1.357 211 I CB -0.524 37.413 38.000 -0.105 0.000 1.051 211 I HN 0.221 nan 8.210 nan 0.000 0.409 212 L N 0.790 121.986 121.223 -0.045 0.000 2.012 212 L HA -0.244 4.096 4.340 0.000 0.000 0.210 212 L C 2.760 179.617 176.870 -0.021 0.000 1.073 212 L CA 2.053 56.870 54.840 -0.039 0.000 0.748 212 L CB -0.790 41.266 42.059 -0.006 0.000 0.891 212 L HN 0.412 nan 8.230 nan 0.000 0.431 213 E N 0.327 120.525 120.200 -0.003 0.000 2.204 213 E HA -0.234 4.116 4.350 0.000 0.000 0.194 213 E C 1.968 178.563 176.600 -0.007 0.000 0.989 213 E CA 0.986 57.386 56.400 0.001 0.000 0.824 213 E CB -0.151 29.555 29.700 0.011 0.000 0.756 213 E HN 0.443 nan 8.360 nan 0.000 0.477 214 K N 0.471 120.862 120.400 -0.015 0.000 2.155 214 K HA -0.058 4.262 4.320 0.000 0.000 0.203 214 K C 2.301 178.886 176.600 -0.025 0.000 1.052 214 K CA 1.789 58.065 56.287 -0.018 0.000 0.948 214 K CB 0.012 32.499 32.500 -0.023 0.000 0.728 214 K HN 0.340 nan 8.250 nan 0.000 0.448 215 T N -3.349 111.182 114.554 -0.038 0.000 3.051 215 T HA 0.141 4.491 4.350 0.000 0.000 0.255 215 T C 1.375 176.057 174.700 -0.029 0.000 1.085 215 T CA 0.440 62.514 62.100 -0.043 0.000 1.109 215 T CB 0.375 69.195 68.868 -0.080 0.000 0.921 215 T HN 0.279 nan 8.240 nan 0.000 0.488 216 G N 1.486 110.273 108.800 -0.022 0.000 2.160 216 G HA2 0.038 3.998 3.960 0.000 0.000 0.244 216 G HA3 0.038 3.998 3.960 0.000 0.000 0.244 216 G C 0.151 175.047 174.900 -0.006 0.000 1.022 216 G CA -0.099 44.996 45.100 -0.008 0.000 0.741 216 G HN 1.147 nan 8.290 nan 0.000 0.508 217 A N -0.598 122.209 122.820 -0.022 0.000 2.316 217 A HA 0.796 5.116 4.320 0.000 0.000 0.284 217 A C 0.207 177.794 177.584 0.005 0.000 1.115 217 A CA -0.343 51.683 52.037 -0.017 0.000 0.812 217 A CB 1.123 20.078 19.000 -0.076 0.000 1.064 217 A HN 1.522 nan 8.150 nan 0.000 0.489 218 L N 4.548 125.788 121.223 0.028 0.000 2.260 218 L HA 0.476 4.816 4.340 0.000 0.000 0.289 218 L C -2.200 174.701 176.870 0.052 0.000 1.057 218 L CA -1.714 53.150 54.840 0.040 0.000 0.811 218 L CB 1.044 43.132 42.059 0.048 0.000 1.184 218 L HN 0.422 nan 8.230 nan 0.000 0.429 219 P HA 0.177 nan 4.420 nan 0.000 0.292 219 P C -1.281 176.070 177.300 0.086 0.000 1.287 219 P CA -0.569 62.578 63.100 0.079 0.000 0.800 219 P CB 1.649 33.407 31.700 0.097 0.000 0.945 220 L N 5.528 126.807 121.223 0.093 0.000 2.276 220 L HA 0.452 4.792 4.340 0.000 0.000 0.286 220 L C -0.668 176.257 176.870 0.092 0.000 1.024 220 L CA -0.656 54.233 54.840 0.082 0.000 0.826 220 L CB 0.280 42.382 42.059 0.070 0.000 1.211 220 L HN 0.248 nan 8.230 nan 0.000 0.422 221 I N 4.356 124.983 120.570 0.096 0.000 2.331 221 I HA 0.271 4.441 4.170 0.000 0.000 0.292 221 I C -0.439 175.726 176.117 0.080 0.000 0.998 221 I CA -0.470 60.900 61.300 0.116 0.000 1.267 221 I CB 1.451 39.523 38.000 0.120 0.000 1.386 221 I HN 0.545 nan 8.210 nan 0.000 0.476 222 D N 7.385 127.821 120.400 0.060 0.000 2.412 222 D HA 0.245 4.885 4.640 0.000 0.000 0.224 222 D C -1.107 175.231 176.300 0.063 0.000 1.093 222 D CA -0.417 53.602 54.000 0.032 0.000 0.850 222 D CB 1.203 41.978 40.800 -0.042 0.000 1.046 222 D HN 0.196 nan 8.370 nan 0.000 0.507 223 L N 4.079 125.341 121.223 0.064 0.000 2.321 223 L HA 0.582 4.922 4.340 0.000 0.000 0.272 223 L C 0.424 177.320 176.870 0.043 0.000 1.050 223 L CA -0.200 54.691 54.840 0.085 0.000 0.893 223 L CB 0.921 43.025 42.059 0.075 0.000 1.272 223 L HN 0.444 nan 8.230 nan 0.000 0.435 224 A N 3.833 126.670 122.820 0.028 0.000 2.324 224 A HA 0.251 4.571 4.320 0.000 0.000 0.220 224 A C 0.293 177.681 177.584 -0.327 0.000 1.209 224 A CA 0.253 52.184 52.037 -0.176 0.000 0.918 224 A CB 0.097 18.887 19.000 -0.351 0.000 0.959 224 A HN 0.627 nan 8.150 nan 0.000 0.507 225 Y N 0.148 120.494 120.300 0.077 0.000 2.698 225 Y HA 0.295 4.845 4.550 0.000 0.000 0.261 225 Y C 0.557 176.624 175.900 0.278 0.000 1.104 225 Y CA -0.671 57.526 58.100 0.163 0.000 1.145 225 Y CB 0.193 38.676 38.460 0.039 0.000 1.191 225 Y HN 0.364 nan 8.280 nan 0.000 0.564 226 Q N 1.198 121.170 119.800 0.286 0.000 2.257 226 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 226 Q C 1.013 177.095 176.000 0.136 0.000 1.153 226 Q CA 1.391 57.309 55.803 0.191 0.000 0.922 226 Q CB -0.052 28.767 28.738 0.134 0.000 1.242 226 Q HN 0.822 nan 8.270 nan 0.000 0.409 227 G N 3.313 112.153 108.800 0.066 0.000 2.260 227 G HA2 -0.217 3.743 3.960 0.000 0.000 0.179 227 G HA3 -0.217 3.743 3.960 0.000 0.000 0.179 227 G C 0.092 174.828 174.900 -0.274 0.000 1.002 227 G CA -0.130 44.867 45.100 -0.171 0.000 0.677 227 G HN 0.633 nan 8.290 nan 0.000 0.486 228 F N 1.623 121.569 119.950 -0.006 0.000 2.749 228 F HA 0.404 4.931 4.527 0.000 0.000 0.300 228 F C 2.277 178.065 175.800 -0.020 0.000 1.103 228 F CA 0.975 58.966 58.000 -0.014 0.000 1.342 228 F CB 0.531 39.570 39.000 0.065 0.000 1.098 228 F HN 0.303 nan 8.300 nan 0.000 0.586 229 G N -0.265 108.625 108.800 0.150 0.000 2.549 229 G HA2 -0.049 3.911 3.960 0.000 0.000 0.219 229 G HA3 -0.049 3.911 3.960 0.000 0.000 0.219 229 G C 0.947 175.875 174.900 0.047 0.000 1.677 229 G CA 0.442 45.604 45.100 0.103 0.000 0.929 229 G HN 0.114 nan 8.290 nan 0.000 0.549 230 D N 0.167 120.586 120.400 0.032 0.000 2.441 230 D HA 0.350 4.990 4.640 0.000 0.000 0.210 230 D C 1.076 177.354 176.300 -0.036 0.000 1.102 230 D CA 0.947 54.949 54.000 0.004 0.000 0.840 230 D CB 1.864 42.677 40.800 0.022 0.000 0.990 230 D HN 0.552 nan 8.370 nan 0.000 0.505 234 E N 0.981 121.155 120.200 -0.045 0.000 2.072 234 E HA -0.160 4.190 4.350 0.000 0.000 0.191 234 E C 1.611 178.192 176.600 -0.032 0.000 0.985 234 E CA 1.029 57.411 56.400 -0.031 0.000 0.801 234 E CB 0.074 29.756 29.700 -0.031 0.000 0.750 234 E HN 0.317 nan 8.360 nan 0.000 0.452 235 E N 1.216 121.398 120.200 -0.030 0.000 2.085 235 E HA -0.166 4.184 4.350 0.000 0.000 0.194 235 E C 1.329 177.924 176.600 -0.009 0.000 0.994 235 E CA 0.917 57.306 56.400 -0.019 0.000 0.801 235 E CB -0.102 29.591 29.700 -0.011 0.000 0.743 235 E HN 0.188 nan 8.360 nan 0.000 0.453 236 D N -0.616 119.787 120.400 0.006 0.000 2.378 236 D HA -0.063 4.577 4.640 0.000 0.000 0.222 236 D C 1.107 177.410 176.300 0.007 0.000 0.980 236 D CA 0.804 54.827 54.000 0.038 0.000 0.907 236 D CB 0.106 40.949 40.800 0.073 0.000 0.899 236 D HN 0.161 nan 8.370 nan 0.000 0.527 237 A N -0.048 122.752 122.820 -0.033 0.000 2.390 237 A HA 0.475 4.795 4.320 0.000 0.000 0.232 237 A C 2.091 179.589 177.584 -0.144 0.000 1.233 237 A CA 0.644 52.638 52.037 -0.071 0.000 0.907 237 A CB 0.162 19.139 19.000 -0.038 0.000 0.967 237 A HN 0.115 nan 8.150 nan 0.000 0.512 238 A N 0.301 123.036 122.820 -0.141 0.000 1.892 238 A HA -0.005 4.315 4.320 0.000 0.000 0.218 238 A C 2.314 179.697 177.584 -0.336 0.000 1.188 238 A CA 2.170 54.104 52.037 -0.173 0.000 0.631 238 A CB -1.290 17.644 19.000 -0.111 0.000 0.822 238 A HN 0.743 nan 8.150 nan 0.000 0.447 239 G N -1.496 106.936 108.800 -0.614 0.000 2.421 239 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 239 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 239 G C 1.571 175.864 174.900 -1.012 0.000 1.171 239 G CA 1.626 45.901 45.100 -1.375 0.000 0.775 239 G HN 0.444 nan 8.290 nan 0.000 0.543 240 T N 0.580 114.748 114.554 -0.643 0.000 2.788 240 T HA -0.066 4.284 4.350 0.000 0.000 0.268 240 T C 2.481 177.054 174.700 -0.212 0.000 1.044 240 T CA 1.085 62.981 62.100 -0.340 0.000 1.139 240 T CB -0.112 68.651 68.868 -0.176 0.000 0.867 240 T HN 0.261 nan 8.240 nan 0.000 0.454 241 R N 0.287 120.669 120.500 -0.197 0.000 2.115 241 R HA 0.138 4.478 4.340 0.000 0.000 0.226 241 R C 2.446 178.684 176.300 -0.104 0.000 1.100 241 R CA 0.742 56.770 56.100 -0.119 0.000 0.980 241 R CB -0.436 29.805 30.300 -0.098 0.000 0.875 241 R HN 0.317 nan 8.270 nan 0.000 0.445 242 L N 0.733 121.870 121.223 -0.143 0.000 2.056 242 L HA -0.147 4.193 4.340 0.000 0.000 0.207 242 L C 1.967 178.819 176.870 -0.029 0.000 1.078 242 L CA 1.196 55.991 54.840 -0.075 0.000 0.749 242 L CB -0.080 41.938 42.059 -0.068 0.000 0.901 242 L HN 0.102 nan 8.230 nan 0.000 0.433 243 I N 0.480 121.022 120.570 -0.046 0.000 2.226 243 I HA -0.239 3.931 4.170 0.000 0.000 0.245 243 I C 2.819 178.943 176.117 0.011 0.000 1.100 243 I CA 1.507 62.824 61.300 0.028 0.000 1.374 243 I CB -1.824 36.214 38.000 0.063 0.000 1.057 243 I HN 0.338 nan 8.210 nan 0.000 0.413 244 A N 1.007 123.816 122.820 -0.018 0.000 1.972 244 A HA -0.185 4.135 4.320 0.000 0.000 0.219 244 A C 2.482 180.063 177.584 -0.006 0.000 1.169 244 A CA 2.161 54.192 52.037 -0.011 0.000 0.635 244 A CB -0.669 18.317 19.000 -0.025 0.000 0.810 244 A HN 0.582 nan 8.150 nan 0.000 0.446 245 S N -1.103 114.591 115.700 -0.010 0.000 2.446 245 S HA 0.003 4.473 4.470 0.000 0.000 0.225 245 S C 1.900 176.504 174.600 0.007 0.000 1.016 245 S CA 0.913 59.111 58.200 -0.004 0.000 0.943 245 S CB -0.098 63.097 63.200 -0.008 0.000 0.786 245 S HN 0.461 nan 8.310 nan 0.000 0.508 246 R N 0.791 121.300 120.500 0.016 0.000 2.062 246 R HA 0.394 4.734 4.340 0.000 0.000 0.218 246 R C 0.278 176.592 176.300 0.023 0.000 1.161 246 R CA 0.470 56.584 56.100 0.024 0.000 0.994 246 R CB -0.389 29.934 30.300 0.038 0.000 0.888 246 R HN 0.331 nan 8.270 nan 0.000 0.442 247 I N 3.759 124.346 120.570 0.027 0.000 2.396 247 I HA 0.072 4.242 4.170 0.000 0.000 0.289 247 I C -1.450 174.678 176.117 0.019 0.000 1.056 247 I CA -2.302 59.014 61.300 0.026 0.000 1.365 247 I CB 0.639 38.660 38.000 0.035 0.000 1.407 247 I HN 0.119 nan 8.210 nan 0.000 0.509 248 P HA -0.107 nan 4.420 nan 0.000 0.216 248 P C 0.077 177.386 177.300 0.014 0.000 1.150 248 P CA 1.313 64.421 63.100 0.013 0.000 0.837 248 P CB 0.636 32.343 31.700 0.011 0.000 0.786 249 E N -0.288 119.923 120.200 0.018 0.000 2.224 249 E HA 0.484 4.834 4.350 0.000 0.000 0.265 249 E C -1.200 175.416 176.600 0.027 0.000 0.878 249 E CA -0.832 55.581 56.400 0.021 0.000 0.759 249 E CB 2.963 32.675 29.700 0.020 0.000 1.164 249 E HN -0.157 nan 8.360 nan 0.000 0.414 250 V N 3.202 123.133 119.914 0.028 0.000 3.048 250 V HA 0.508 4.628 4.120 0.000 0.000 0.303 250 V C -2.179 173.937 176.094 0.037 0.000 1.214 250 V CA -0.756 61.566 62.300 0.036 0.000 0.984 250 V CB 1.928 33.772 31.823 0.036 0.000 1.054 250 V HN 0.464 nan 8.190 nan 0.000 0.430 251 L N 5.885 127.136 121.223 0.047 0.000 2.322 251 L HA 0.696 5.036 4.340 0.000 0.000 0.281 251 L C -0.388 176.513 176.870 0.051 0.000 1.014 251 L CA -0.185 54.684 54.840 0.048 0.000 0.815 251 L CB 1.646 43.739 42.059 0.056 0.000 1.247 251 L HN 0.617 nan 8.230 nan 0.000 0.421 252 I N 2.850 123.446 120.570 0.045 0.000 2.447 252 I HA 0.588 4.758 4.170 0.000 0.000 0.287 252 I C -0.259 175.888 176.117 0.050 0.000 1.023 252 I CA -0.731 60.596 61.300 0.044 0.000 1.083 252 I CB 1.960 39.976 38.000 0.026 0.000 1.245 252 I HN 0.648 nan 8.210 nan 0.000 0.434 253 A N 5.494 128.349 122.820 0.060 0.000 2.322 253 A HA 0.830 5.150 4.320 0.000 0.000 0.327 253 A C -0.002 177.615 177.584 0.055 0.000 1.394 253 A CA -0.387 51.691 52.037 0.068 0.000 0.921 253 A CB 0.479 19.532 19.000 0.088 0.000 1.153 253 A HN 0.781 nan 8.150 nan 0.000 0.523 254 A N 1.960 124.810 122.820 0.051 0.000 2.312 254 A HA 0.796 5.116 4.320 0.000 0.000 0.328 254 A C 0.254 177.866 177.584 0.047 0.000 1.158 254 A CA -0.322 51.741 52.037 0.044 0.000 0.821 254 A CB 1.047 20.068 19.000 0.035 0.000 1.170 254 A HN 1.193 nan 8.150 nan 0.000 0.490 255 S N -0.064 115.652 115.700 0.027 0.000 2.500 255 S HA 0.414 4.884 4.470 0.000 0.000 0.301 255 S C 0.015 174.647 174.600 0.052 0.000 1.092 255 S CA -0.562 57.644 58.200 0.010 0.000 1.030 255 S CB 0.949 64.103 63.200 -0.078 0.000 1.031 255 S HN 0.766 nan 8.310 nan 0.000 0.483 256 C N 3.035 122.376 119.300 0.069 0.000 3.038 256 C HA 0.255 4.715 4.460 0.000 0.000 0.279 256 C C 2.443 177.473 174.990 0.067 0.000 1.276 256 C CA -0.241 58.877 59.018 0.167 0.000 1.697 256 C CB -1.449 26.310 27.740 0.032 0.000 2.032 256 C HN 0.888 nan 8.230 nan 0.000 0.636 257 S N 2.058 117.713 115.700 -0.075 0.000 2.359 257 S HA -0.200 4.270 4.470 0.000 0.000 0.224 257 S C 1.875 176.094 174.600 -0.635 0.000 1.035 257 S CA 1.750 59.790 58.200 -0.268 0.000 1.018 257 S CB -0.026 63.095 63.200 -0.133 0.000 0.876 257 S HN 0.680 nan 8.310 nan 0.000 0.448 258 K N 1.667 121.845 120.400 -0.370 0.000 2.063 258 K HA 0.085 4.405 4.320 0.000 0.000 0.204 258 K C 1.730 178.446 176.600 0.193 0.000 1.039 258 K CA 1.015 57.151 56.287 -0.252 0.000 0.957 258 K CB -0.310 31.969 32.500 -0.369 0.000 0.764 258 K HN 0.355 nan 8.250 nan 0.000 0.447 259 N N 0.282 119.179 118.700 0.327 0.000 2.519 259 N HA -0.138 4.602 4.740 0.000 0.000 0.186 259 N C 0.692 176.276 175.510 0.124 0.000 1.062 259 N CA 1.241 54.459 53.050 0.281 0.000 0.910 259 N CB -0.213 38.395 38.487 0.202 0.000 0.958 259 N HN 0.154 nan 8.380 nan 0.000 0.445 260 F N -1.097 118.969 119.950 0.193 0.000 2.728 260 F HA 0.412 4.939 4.527 0.000 0.000 0.314 260 F C 1.623 177.447 175.800 0.040 0.000 1.094 260 F CA 0.044 58.123 58.000 0.132 0.000 1.217 260 F CB 0.404 39.361 39.000 -0.071 0.000 1.056 260 F HN 0.139 nan 8.300 nan 0.000 0.577 261 G N 2.283 111.116 108.800 0.054 0.000 2.249 261 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 261 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 261 G C 0.556 175.435 174.900 -0.035 0.000 1.036 261 G CA 0.650 45.710 45.100 -0.067 0.000 0.824 261 G HN 0.603 nan 8.290 nan 0.000 0.504 262 I N -3.512 116.985 120.570 -0.121 0.000 3.517 262 I HA 0.410 4.580 4.170 0.000 0.000 0.346 262 I C 1.661 177.786 176.117 0.015 0.000 1.510 262 I CA -1.194 60.111 61.300 0.009 0.000 1.090 262 I CB -0.447 37.550 38.000 -0.006 0.000 1.506 262 I HN 0.046 nan 8.210 nan 0.000 0.477 263 Y N 2.702 123.053 120.300 0.086 0.000 2.029 263 Y HA -0.351 4.199 4.550 -0.000 0.000 0.269 263 Y C 2.846 178.771 175.900 0.041 0.000 1.201 263 Y CA 2.562 60.698 58.100 0.060 0.000 1.115 263 Y CB -0.703 37.797 38.460 0.066 0.000 0.945 263 Y HN 0.440 nan 8.280 nan 0.000 0.497 264 R N 0.403 121.040 120.500 0.229 0.000 2.280 264 R HA -0.061 4.279 4.340 0.000 0.000 0.207 264 R C 1.206 177.549 176.300 0.072 0.000 1.043 264 R CA 1.209 57.382 56.100 0.122 0.000 1.006 264 R CB -0.302 30.057 30.300 0.099 0.000 0.885 264 R HN 0.293 nan 8.270 nan 0.000 0.467 265 E N 1.328 121.568 120.200 0.066 0.000 2.216 265 E HA -0.021 4.329 4.350 0.000 0.000 0.192 265 E C -0.115 176.481 176.600 -0.007 0.000 0.988 265 E CA 0.245 56.666 56.400 0.035 0.000 0.834 265 E CB 0.040 29.761 29.700 0.034 0.000 0.772 265 E HN 0.178 nan 8.360 nan 0.000 0.479 266 R N 0.443 120.941 120.500 -0.002 0.000 2.855 266 R HA -0.115 4.225 4.340 0.000 0.000 0.288 266 R C -0.248 176.015 176.300 -0.062 0.000 0.942 266 R CA 0.858 56.946 56.100 -0.020 0.000 0.705 266 R CB -3.124 27.157 30.300 -0.032 0.000 1.791 266 R HN 0.296 nan 8.270 nan 0.000 0.478 267 T N -1.295 113.222 114.554 -0.063 0.000 2.928 267 T HA 0.788 5.138 4.350 0.000 0.000 0.296 267 T C 0.201 174.903 174.700 0.003 0.000 1.000 267 T CA 0.349 62.389 62.100 -0.099 0.000 0.989 267 T CB 2.237 70.965 68.868 -0.234 0.000 1.005 267 T HN 0.777 nan 8.240 nan 0.000 0.442 268 G N 1.239 110.089 108.800 0.083 0.000 2.554 268 G HA2 0.698 4.658 3.960 0.000 0.000 0.306 268 G HA3 0.698 4.658 3.960 0.000 0.000 0.306 268 G C -0.824 174.222 174.900 0.243 0.000 1.320 268 G CA -0.133 45.064 45.100 0.161 0.000 0.800 268 G HN 1.782 nan 8.290 nan 0.000 0.481 269 C N -1.522 117.883 119.300 0.175 0.000 3.285 269 C HA 0.836 5.296 4.460 0.000 0.000 0.325 269 C C -1.482 173.565 174.990 0.095 0.000 1.304 269 C CA -1.018 58.099 59.018 0.165 0.000 1.319 269 C CB 0.778 28.613 27.740 0.158 0.000 1.640 269 C HN 1.234 nan 8.230 nan 0.000 0.477 270 L N 2.086 123.365 121.223 0.093 0.000 2.313 270 L HA 0.817 5.157 4.340 0.000 0.000 0.283 270 L C -0.880 176.020 176.870 0.050 0.000 1.013 270 L CA -0.639 54.244 54.840 0.072 0.000 0.816 270 L CB 1.156 43.265 42.059 0.083 0.000 1.236 270 L HN 0.817 nan 8.230 nan 0.000 0.419 271 L N 5.446 126.690 121.223 0.034 0.000 2.313 271 L HA 0.803 5.143 4.340 0.000 0.000 0.283 271 L C -0.123 176.763 176.870 0.027 0.000 1.013 271 L CA -0.739 54.112 54.840 0.019 0.000 0.816 271 L CB 1.736 43.796 42.059 0.001 0.000 1.236 271 L HN 0.777 nan 8.230 nan 0.000 0.419 272 A N 5.120 127.955 122.820 0.025 0.000 2.277 272 A HA 0.609 4.929 4.320 0.000 0.000 0.318 272 A C -0.583 177.012 177.584 0.019 0.000 1.339 272 A CA -0.509 51.544 52.037 0.027 0.000 0.875 272 A CB 0.539 19.557 19.000 0.030 0.000 1.158 272 A HN 0.515 nan 8.150 nan 0.000 0.514 273 L N 2.471 123.704 121.223 0.018 0.000 2.281 273 L HA 0.329 4.669 4.340 0.000 0.000 0.285 273 L C -0.130 176.749 176.870 0.014 0.000 1.074 273 L CA 0.174 55.022 54.840 0.012 0.000 0.817 273 L CB 0.247 42.313 42.059 0.011 0.000 1.168 273 L HN 0.764 nan 8.230 nan 0.000 0.434 274 C N 1.446 120.752 119.300 0.011 0.000 2.668 274 C HA 0.672 5.132 4.460 0.000 0.000 0.355 274 C C 1.599 176.594 174.990 0.009 0.000 1.277 274 C CA -0.490 58.535 59.018 0.011 0.000 1.787 274 C CB 1.514 29.260 27.740 0.010 0.000 2.233 274 C HN 0.931 nan 8.230 nan 0.000 0.495 275 A N 0.083 122.908 122.820 0.008 0.000 1.975 275 A HA 0.156 4.476 4.320 0.000 0.000 0.215 275 A C 0.516 178.103 177.584 0.005 0.000 1.170 275 A CA 1.266 53.307 52.037 0.007 0.000 0.656 275 A CB -0.229 18.775 19.000 0.007 0.000 0.821 275 A HN 0.976 nan 8.150 nan 0.000 0.449 276 D N -3.784 116.618 120.400 0.005 0.000 2.583 276 D HA 0.478 5.118 4.640 0.000 0.000 0.248 276 D C 0.643 176.946 176.300 0.004 0.000 1.209 276 D CA 0.005 54.007 54.000 0.004 0.000 0.848 276 D CB 1.372 42.174 40.800 0.003 0.000 1.431 276 D HN -0.021 nan 8.370 nan 0.000 0.436 277 A N 0.745 123.567 122.820 0.003 0.000 1.908 277 A HA -0.009 4.311 4.320 0.000 0.000 0.218 277 A C 2.181 179.767 177.584 0.003 0.000 1.181 277 A CA 2.661 54.700 52.037 0.003 0.000 0.627 277 A CB -1.053 17.949 19.000 0.003 0.000 0.818 277 A HN 0.722 nan 8.150 nan 0.000 0.445 278 A N -0.700 122.121 122.820 0.001 0.000 1.851 278 A HA -0.148 4.172 4.320 0.000 0.000 0.216 278 A C 2.331 179.915 177.584 -0.001 0.000 1.195 278 A CA 2.523 54.559 52.037 -0.000 0.000 0.622 278 A CB -1.517 17.482 19.000 -0.002 0.000 0.831 278 A HN 0.462 nan 8.150 nan 0.000 0.444 279 T N -0.398 114.157 114.554 0.001 0.000 2.759 279 T HA -0.176 4.174 4.350 0.000 0.000 0.269 279 T C 2.069 176.771 174.700 0.004 0.000 1.042 279 T CA 1.365 63.466 62.100 0.002 0.000 1.140 279 T CB -0.299 68.572 68.868 0.004 0.000 0.864 279 T HN 0.456 nan 8.240 nan 0.000 0.455 280 R N 1.197 121.700 120.500 0.006 0.000 2.096 280 R HA -0.092 4.248 4.340 0.000 0.000 0.235 280 R C 2.107 178.412 176.300 0.009 0.000 1.127 280 R CA 1.528 57.633 56.100 0.008 0.000 0.968 280 R CB -0.377 29.928 30.300 0.008 0.000 0.861 280 R HN 0.265 nan 8.270 nan 0.000 0.440 281 E N 0.643 120.847 120.200 0.005 0.000 2.150 281 E HA -0.053 4.297 4.350 0.000 0.000 0.193 281 E C 2.013 178.613 176.600 0.001 0.000 0.985 281 E CA 0.659 57.062 56.400 0.005 0.000 0.814 281 E CB -0.192 29.509 29.700 0.002 0.000 0.752 281 E HN 0.313 nan 8.360 nan 0.000 0.466 282 L N -0.629 120.593 121.223 -0.003 0.000 2.005 282 L HA -0.126 4.214 4.340 0.000 0.000 0.207 282 L C 2.300 179.168 176.870 -0.003 0.000 1.072 282 L CA 1.171 56.005 54.840 -0.010 0.000 0.744 282 L CB -0.447 41.605 42.059 -0.012 0.000 0.895 282 L HN 0.174 nan 8.230 nan 0.000 0.433 283 A N -0.676 122.149 122.820 0.007 0.000 1.877 283 A HA -0.306 4.014 4.320 0.000 0.000 0.216 283 A C 2.140 179.739 177.584 0.026 0.000 1.186 283 A CA 1.946 53.993 52.037 0.017 0.000 0.620 283 A CB -0.620 18.392 19.000 0.020 0.000 0.822 283 A HN 0.415 nan 8.150 nan 0.000 0.443 284 Q N -0.113 119.701 119.800 0.024 0.000 2.135 284 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 284 Q C 1.925 177.946 176.000 0.035 0.000 0.981 284 Q CA 2.143 57.964 55.803 0.031 0.000 0.856 284 Q CB -0.965 27.789 28.738 0.027 0.000 0.902 284 Q HN 0.533 nan 8.270 nan 0.000 0.425 285 G N -0.462 108.351 108.800 0.022 0.000 2.402 285 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 285 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 285 G C 1.429 176.354 174.900 0.042 0.000 1.162 285 G CA 0.818 45.931 45.100 0.021 0.000 0.777 285 G HN 0.506 nan 8.290 nan 0.000 0.539 286 A N 0.374 123.212 122.820 0.031 0.000 1.929 286 A HA 0.174 4.494 4.320 0.000 0.000 0.216 286 A C 2.429 180.088 177.584 0.125 0.000 1.176 286 A CA 1.483 53.560 52.037 0.066 0.000 0.628 286 A CB -0.281 18.737 19.000 0.029 0.000 0.816 286 A HN 0.372 nan 8.150 nan 0.000 0.444 287 M N -0.469 119.178 119.600 0.079 0.000 2.099 287 M HA -0.120 4.360 4.480 0.000 0.000 0.262 287 M C 2.561 178.892 176.300 0.052 0.000 1.067 287 M CA 1.460 56.800 55.300 0.066 0.000 1.124 287 M CB -0.400 32.234 32.600 0.057 0.000 1.353 287 M HN 0.462 nan 8.290 nan 0.000 0.410 288 A N 0.175 123.030 122.820 0.058 0.000 1.883 288 A HA -0.220 4.100 4.320 0.000 0.000 0.217 288 A C 2.026 179.612 177.584 0.004 0.000 1.186 288 A CA 1.607 53.659 52.037 0.024 0.000 0.624 288 A CB -1.176 17.845 19.000 0.036 0.000 0.822 288 A HN 0.546 nan 8.150 nan 0.000 0.444 289 F N -0.012 119.887 119.950 -0.086 0.000 2.202 289 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 289 F C 1.734 177.459 175.800 -0.125 0.000 1.082 289 F CA 1.478 59.418 58.000 -0.100 0.000 1.313 289 F CB -0.150 38.809 39.000 -0.069 0.000 1.024 289 F HN 0.155 nan 8.300 nan 0.000 0.495 290 L N 0.576 121.767 121.223 -0.053 0.000 2.141 290 L HA -0.178 4.162 4.340 0.000 0.000 0.209 290 L C 1.984 178.654 176.870 -0.333 0.000 1.094 290 L CA 1.429 56.170 54.840 -0.164 0.000 0.763 290 L CB -1.386 40.661 42.059 -0.020 0.000 0.908 290 L HN 0.139 nan 8.230 nan 0.000 0.437 291 N N -0.892 117.606 118.700 -0.336 0.000 2.290 291 N HA -0.079 4.661 4.740 0.000 0.000 0.179 291 N C 1.958 177.094 175.510 -0.624 0.000 1.016 291 N CA 0.619 53.332 53.050 -0.561 0.000 0.871 291 N CB -0.054 38.264 38.487 -0.282 0.000 0.987 291 N HN 0.172 nan 8.380 nan 0.000 0.431 292 R N 0.617 120.832 120.500 -0.475 0.000 2.080 292 R HA -0.072 4.268 4.340 0.000 0.000 0.236 292 R C 1.355 177.376 176.300 -0.465 0.000 1.137 292 R CA 1.372 57.193 56.100 -0.466 0.000 0.943 292 R CB 0.081 30.139 30.300 -0.404 0.000 0.846 292 R HN 0.200 nan 8.270 nan 0.000 0.431 293 Q N -0.880 118.580 119.800 -0.566 0.000 2.435 293 Q HA -0.015 4.325 4.340 0.000 0.000 0.207 293 Q C 1.449 177.250 176.000 -0.333 0.000 0.956 293 Q CA 1.204 56.724 55.803 -0.471 0.000 0.917 293 Q CB 0.477 28.845 28.738 -0.616 0.000 0.997 293 Q HN 0.388 nan 8.270 nan 0.000 0.497 294 T N -0.618 113.690 114.554 -0.410 0.000 3.046 294 T HA 0.021 4.371 4.350 0.000 0.000 0.242 294 T C 0.585 175.186 174.700 -0.165 0.000 1.018 294 T CA 0.879 62.791 62.100 -0.313 0.000 1.131 294 T CB 0.102 68.719 68.868 -0.418 0.000 0.904 294 T HN 0.461 nan 8.240 nan 0.000 0.459 295 Y N -1.160 119.093 120.300 -0.079 0.000 3.024 295 Y HA 0.656 5.206 4.550 -0.000 0.000 0.283 295 Y C 0.746 176.609 175.900 -0.061 0.000 1.040 295 Y CA -0.346 57.727 58.100 -0.045 0.000 1.283 295 Y CB -0.288 38.168 38.460 -0.007 0.000 1.367 295 Y HN 0.093 nan 8.280 nan 0.000 0.589 296 S N 0.226 115.837 115.700 -0.149 0.000 4.151 296 S HA -0.263 4.207 4.470 0.000 0.000 0.622 296 S C -0.218 174.240 174.600 -0.237 0.000 1.877 296 S CA 1.204 59.244 58.200 -0.267 0.000 4.244 296 S CB -1.644 61.469 63.200 -0.145 0.000 0.203 296 S HN 0.414 nan 8.310 nan 0.000 0.468 297 F N 5.123 125.148 119.950 0.125 0.000 2.375 297 F HA 0.547 5.074 4.527 -0.000 0.000 0.333 297 F C -1.487 174.474 175.800 0.268 0.000 1.104 297 F CA -1.188 56.914 58.000 0.169 0.000 1.149 297 F CB 0.495 39.577 39.000 0.137 0.000 1.190 297 F HN 0.271 nan 8.300 nan 0.000 0.533 298 P HA 0.164 nan 4.420 nan 0.000 0.277 298 P C -2.644 174.733 177.300 0.129 0.000 1.240 298 P CA -1.567 61.670 63.100 0.229 0.000 0.798 298 P CB 0.262 32.088 31.700 0.210 0.000 0.979 299 P HA -0.005 nan 4.420 nan 0.000 0.263 299 P C 0.254 177.575 177.300 0.035 0.000 1.195 299 P CA 0.110 63.222 63.100 0.019 0.000 0.762 299 P CB 0.417 32.084 31.700 -0.055 0.000 0.799 300 F N 3.694 123.605 119.950 -0.064 0.000 2.179 300 F HA -0.083 4.444 4.527 0.000 0.000 0.292 300 F C 2.595 178.319 175.800 -0.127 0.000 1.089 300 F CA 1.170 59.108 58.000 -0.103 0.000 1.295 300 F CB -0.672 38.290 39.000 -0.063 0.000 1.041 300 F HN 0.382 nan 8.300 nan 0.000 0.487 301 H N -0.085 118.999 119.070 0.025 0.000 2.325 301 H HA -0.186 4.370 4.556 0.000 0.000 0.293 301 H C 2.389 177.539 175.328 -0.296 0.000 1.106 301 H CA 2.321 58.303 56.048 -0.110 0.000 1.247 301 H CB -0.881 28.877 29.762 -0.007 0.000 1.359 301 H HN 0.392 nan 8.280 nan 0.000 0.488 302 G N -0.736 107.904 108.800 -0.266 0.000 2.394 302 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 302 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 302 G C 1.901 176.476 174.900 -0.542 0.000 1.165 302 G CA 0.755 45.647 45.100 -0.347 0.000 0.784 302 G HN 0.621 nan 8.290 nan 0.000 0.535 303 A N 0.695 123.084 122.820 -0.719 0.000 1.933 303 A HA -0.015 4.305 4.320 0.000 0.000 0.218 303 A C 2.208 179.337 177.584 -0.757 0.000 1.175 303 A CA 2.337 53.714 52.037 -1.100 0.000 0.628 303 A CB -0.327 17.795 19.000 -1.463 0.000 0.814 303 A HN 0.338 nan 8.150 nan 0.000 0.444 304 K N 0.310 120.201 120.400 -0.849 0.000 2.057 304 K HA 0.027 4.347 4.320 0.000 0.000 0.206 304 K C 1.597 177.901 176.600 -0.493 0.000 1.050 304 K CA 1.425 57.270 56.287 -0.737 0.000 0.935 304 K CB -0.542 31.336 32.500 -1.036 0.000 0.715 304 K HN 0.508 nan 8.250 nan 0.000 0.439 305 I N -0.147 120.105 120.570 -0.530 0.000 2.163 305 I HA -0.288 3.882 4.170 0.000 0.000 0.243 305 I C 2.026 177.903 176.117 -0.400 0.000 1.085 305 I CA 1.035 62.089 61.300 -0.411 0.000 1.347 305 I CB -0.273 37.493 38.000 -0.391 0.000 1.044 305 I HN -0.057 nan 8.210 nan 0.000 0.408 306 V N 1.034 120.637 119.914 -0.519 0.000 2.255 306 V HA -0.306 3.814 4.120 0.000 0.000 0.247 306 V C 2.666 178.520 176.094 -0.401 0.000 1.051 306 V CA 2.435 64.310 62.300 -0.708 0.000 1.018 306 V CB -0.858 30.554 31.823 -0.685 0.000 0.641 306 V HN 0.611 nan 8.190 nan 0.000 0.445 307 S N -0.826 114.757 115.700 -0.194 0.000 2.382 307 S HA -0.223 4.247 4.470 0.000 0.000 0.228 307 S C 1.934 176.457 174.600 -0.129 0.000 1.027 307 S CA 1.881 60.014 58.200 -0.113 0.000 0.991 307 S CB -0.876 62.310 63.200 -0.023 0.000 0.823 307 S HN 0.573 nan 8.310 nan 0.000 0.469 308 T N 2.432 116.891 114.554 -0.158 0.000 2.684 308 T HA -0.049 4.301 4.350 0.000 0.000 0.267 308 T C 1.910 176.553 174.700 -0.095 0.000 1.036 308 T CA 1.577 63.607 62.100 -0.118 0.000 1.148 308 T CB -0.631 68.156 68.868 -0.135 0.000 0.863 308 T HN 0.300 nan 8.240 nan 0.000 0.436 309 V N 1.184 121.021 119.914 -0.128 0.000 2.295 309 V HA -0.086 4.034 4.120 0.000 0.000 0.246 309 V C 2.404 178.461 176.094 -0.062 0.000 1.049 309 V CA 1.233 63.482 62.300 -0.084 0.000 1.024 309 V CB -0.578 31.175 31.823 -0.117 0.000 0.648 309 V HN 0.312 nan 8.190 nan 0.000 0.447 310 L N 0.840 121.998 121.223 -0.109 0.000 2.275 310 L HA -0.086 4.254 4.340 0.000 0.000 0.215 310 L C 2.447 179.301 176.870 -0.026 0.000 1.119 310 L CA 2.439 57.240 54.840 -0.064 0.000 0.790 310 L CB -1.163 40.837 42.059 -0.098 0.000 0.919 310 L HN 0.665 nan 8.230 nan 0.000 0.443 311 T N -6.854 107.679 114.554 -0.035 0.000 3.040 311 T HA 0.089 4.439 4.350 0.000 0.000 0.250 311 T C 0.781 175.478 174.700 -0.005 0.000 1.058 311 T CA -0.008 62.080 62.100 -0.018 0.000 0.988 311 T CB -0.229 68.624 68.868 -0.025 0.000 0.993 311 T HN 0.090 nan 8.240 nan 0.000 0.519 312 T N 4.089 118.641 114.554 -0.002 0.000 2.929 312 T HA 0.344 4.694 4.350 0.000 0.000 0.331 312 T C -1.950 172.767 174.700 0.027 0.000 1.120 312 T CA -1.230 60.876 62.100 0.009 0.000 0.973 312 T CB 1.405 70.276 68.868 0.005 0.000 1.036 312 T HN -0.026 nan 8.240 nan 0.000 0.502 313 P HA -0.246 nan 4.420 nan 0.000 0.220 313 P C 1.473 178.799 177.300 0.044 0.000 1.155 313 P CA 1.149 64.271 63.100 0.036 0.000 0.880 313 P CB 0.368 32.083 31.700 0.025 0.000 0.790 314 E N -1.038 119.185 120.200 0.038 0.000 2.051 314 E HA -0.184 4.166 4.350 0.000 0.000 0.192 314 E C 1.752 178.388 176.600 0.061 0.000 0.991 314 E CA 1.021 57.446 56.400 0.042 0.000 0.799 314 E CB -0.404 29.316 29.700 0.034 0.000 0.748 314 E HN 0.011 nan 8.360 nan 0.000 0.449 315 L N 1.086 122.348 121.223 0.065 0.000 2.056 315 L HA -0.080 4.260 4.340 0.000 0.000 0.207 315 L C 2.567 179.528 176.870 0.151 0.000 1.078 315 L CA 1.498 56.393 54.840 0.091 0.000 0.749 315 L CB -0.846 41.249 42.059 0.060 0.000 0.901 315 L HN 0.102 nan 8.230 nan 0.000 0.433 316 R N -0.548 120.035 120.500 0.140 0.000 2.091 316 R HA -0.192 4.148 4.340 0.000 0.000 0.238 316 R C 2.184 178.624 176.300 0.232 0.000 1.136 316 R CA 1.501 57.737 56.100 0.228 0.000 0.959 316 R CB -0.205 30.191 30.300 0.159 0.000 0.856 316 R HN 0.363 nan 8.270 nan 0.000 0.437 317 A N 0.613 123.508 122.820 0.126 0.000 1.902 317 A HA -0.223 4.097 4.320 0.000 0.000 0.217 317 A C 1.790 179.406 177.584 0.053 0.000 1.181 317 A CA 1.998 54.077 52.037 0.069 0.000 0.623 317 A CB -0.604 18.421 19.000 0.041 0.000 0.818 317 A HN 0.503 nan 8.150 nan 0.000 0.443 318 D N -2.106 118.344 120.400 0.083 0.000 2.183 318 D HA -0.147 4.493 4.640 0.000 0.000 0.203 318 D C 1.589 177.937 176.300 0.080 0.000 0.969 318 D CA 1.235 55.273 54.000 0.064 0.000 0.842 318 D CB -0.263 40.583 40.800 0.077 0.000 0.957 318 D HN 0.614 nan 8.370 nan 0.000 0.484 319 W N 0.829 122.102 121.300 -0.045 0.000 2.379 319 W HA -0.084 4.576 4.660 0.000 0.000 0.307 319 W C 2.076 178.507 176.519 -0.147 0.000 1.200 319 W CA 1.420 58.713 57.345 -0.088 0.000 1.297 319 W CB -0.447 28.971 29.460 -0.069 0.000 1.140 319 W HN -0.099 nan 8.180 nan 0.000 0.507 320 M N 0.724 120.121 119.600 -0.339 0.000 2.106 320 M HA -0.236 4.244 4.480 0.000 0.000 0.259 320 M C 2.311 178.340 176.300 -0.452 0.000 1.068 320 M CA 2.235 57.180 55.300 -0.592 0.000 1.100 320 M CB -1.113 31.332 32.600 -0.258 0.000 1.351 320 M HN 0.204 nan 8.290 nan 0.000 0.404 321 A N 0.015 122.680 122.820 -0.258 0.000 1.877 321 A HA -0.216 4.104 4.320 0.000 0.000 0.216 321 A C 1.997 179.444 177.584 -0.229 0.000 1.186 321 A CA 1.998 53.916 52.037 -0.197 0.000 0.620 321 A CB -0.793 18.143 19.000 -0.106 0.000 0.822 321 A HN 0.572 nan 8.150 nan 0.000 0.443 322 E N -0.733 119.332 120.200 -0.226 0.000 2.077 322 E HA -0.187 4.163 4.350 0.000 0.000 0.193 322 E C 1.879 178.272 176.600 -0.346 0.000 0.989 322 E CA 1.219 57.493 56.400 -0.211 0.000 0.800 322 E CB -0.182 29.447 29.700 -0.119 0.000 0.746 322 E HN 0.409 nan 8.360 nan 0.000 0.452 323 L N 1.466 122.362 121.223 -0.544 0.000 2.083 323 L HA -0.164 4.176 4.340 0.000 0.000 0.209 323 L C 2.216 178.746 176.870 -0.567 0.000 1.083 323 L CA 2.144 56.564 54.840 -0.699 0.000 0.752 323 L CB -0.498 40.929 42.059 -1.052 0.000 0.899 323 L HN 0.164 nan 8.230 nan 0.000 0.433 324 E N -0.187 119.742 120.200 -0.452 0.000 2.051 324 E HA -0.197 4.153 4.350 0.000 0.000 0.192 324 E C 2.118 178.565 176.600 -0.255 0.000 0.991 324 E CA 1.600 57.806 56.400 -0.324 0.000 0.799 324 E CB -0.388 29.161 29.700 -0.253 0.000 0.748 324 E HN 0.494 nan 8.360 nan 0.000 0.449 325 A N 0.260 122.942 122.820 -0.229 0.000 1.883 325 A HA -0.170 4.150 4.320 0.000 0.000 0.217 325 A C 2.534 180.013 177.584 -0.176 0.000 1.186 325 A CA 1.825 53.764 52.037 -0.162 0.000 0.624 325 A CB -0.939 17.985 19.000 -0.127 0.000 0.822 325 A HN 0.220 nan 8.150 nan 0.000 0.444 326 V N 0.094 119.836 119.914 -0.288 0.000 2.261 326 V HA -0.288 3.832 4.120 0.000 0.000 0.246 326 V C 2.675 178.615 176.094 -0.258 0.000 1.047 326 V CA 2.427 64.500 62.300 -0.379 0.000 1.015 326 V CB -0.838 30.559 31.823 -0.710 0.000 0.642 326 V HN 0.721 nan 8.190 nan 0.000 0.446 327 R N 0.297 120.609 120.500 -0.313 0.000 2.080 327 R HA -0.191 4.149 4.340 0.000 0.000 0.236 327 R C 2.449 178.690 176.300 -0.098 0.000 1.137 327 R CA 2.252 58.232 56.100 -0.200 0.000 0.943 327 R CB -0.451 29.694 30.300 -0.258 0.000 0.846 327 R HN 0.545 nan 8.270 nan 0.000 0.431 328 S N -0.171 115.463 115.700 -0.110 0.000 2.370 328 S HA -0.120 4.350 4.470 0.000 0.000 0.226 328 S C 1.935 176.517 174.600 -0.031 0.000 1.033 328 S CA 1.207 59.368 58.200 -0.065 0.000 1.011 328 S CB -0.620 62.536 63.200 -0.073 0.000 0.852 328 S HN 0.694 nan 8.310 nan 0.000 0.457 329 G N 1.807 110.593 108.800 -0.024 0.000 2.433 329 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 329 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 329 G C 1.405 176.331 174.900 0.043 0.000 1.186 329 G CA 0.946 46.057 45.100 0.019 0.000 0.779 329 G HN 0.397 nan 8.290 nan 0.000 0.543 330 M N -0.336 119.301 119.600 0.063 0.000 2.108 330 M HA -0.035 4.445 4.480 0.000 0.000 0.261 330 M C 2.499 178.826 176.300 0.044 0.000 1.066 330 M CA 0.983 56.330 55.300 0.078 0.000 1.107 330 M CB -0.443 32.223 32.600 0.110 0.000 1.356 330 M HN 0.267 nan 8.290 nan 0.000 0.406 331 L N 0.621 121.860 121.223 0.027 0.000 2.042 331 L HA -0.195 4.145 4.340 0.000 0.000 0.210 331 L C 2.472 179.349 176.870 0.011 0.000 1.076 331 L CA 1.893 56.744 54.840 0.019 0.000 0.749 331 L CB -0.598 41.464 42.059 0.005 0.000 0.893 331 L HN 0.171 nan 8.230 nan 0.000 0.432 332 R N -0.854 119.651 120.500 0.008 0.000 2.073 332 R HA -0.129 4.211 4.340 0.000 0.000 0.234 332 R C 2.311 178.613 176.300 0.003 0.000 1.134 332 R CA 1.750 57.851 56.100 0.003 0.000 0.952 332 R CB -0.672 29.630 30.300 0.003 0.000 0.850 332 R HN 0.384 nan 8.270 nan 0.000 0.433 333 L N 0.540 121.771 121.223 0.012 0.000 2.081 333 L HA -0.240 4.100 4.340 0.000 0.000 0.212 333 L C 2.639 179.507 176.870 -0.003 0.000 1.080 333 L CA 1.531 56.376 54.840 0.008 0.000 0.754 333 L CB -0.368 41.703 42.059 0.021 0.000 0.893 333 L HN 0.224 nan 8.230 nan 0.000 0.433 334 R N -0.097 120.406 120.500 0.004 0.000 2.066 334 R HA -0.151 4.189 4.340 0.000 0.000 0.232 334 R C 2.103 178.387 176.300 -0.027 0.000 1.131 334 R CA 1.426 57.522 56.100 -0.006 0.000 0.955 334 R CB -0.418 29.891 30.300 0.015 0.000 0.851 334 R HN 0.448 nan 8.270 nan 0.000 0.432 335 E N 0.863 121.052 120.200 -0.019 0.000 2.153 335 E HA -0.251 4.099 4.350 0.000 0.000 0.194 335 E C 2.120 178.701 176.600 -0.032 0.000 0.988 335 E CA 1.060 57.444 56.400 -0.025 0.000 0.811 335 E CB -0.007 29.684 29.700 -0.015 0.000 0.746 335 E HN 0.364 nan 8.360 nan 0.000 0.466 336 Q N 0.553 120.337 119.800 -0.028 0.000 2.049 336 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 336 Q C 2.278 178.249 176.000 -0.048 0.000 0.971 336 Q CA 0.797 56.581 55.803 -0.032 0.000 0.833 336 Q CB 0.015 28.739 28.738 -0.023 0.000 0.896 336 Q HN 0.267 nan 8.270 nan 0.000 0.434 337 L N 0.317 121.507 121.223 -0.055 0.000 2.046 337 L HA -0.111 4.229 4.340 0.000 0.000 0.208 337 L C 2.149 178.952 176.870 -0.112 0.000 1.077 337 L CA 1.987 56.778 54.840 -0.082 0.000 0.747 337 L CB -1.094 40.920 42.059 -0.075 0.000 0.896 337 L HN 0.366 nan 8.230 nan 0.000 0.432 338 A N 0.044 122.803 122.820 -0.102 0.000 1.858 338 A HA -0.111 4.209 4.320 0.000 0.000 0.216 338 A C 2.370 179.905 177.584 -0.081 0.000 1.190 338 A CA 1.594 53.564 52.037 -0.112 0.000 0.617 338 A CB -1.376 17.561 19.000 -0.104 0.000 0.827 338 A HN 0.494 nan 8.150 nan 0.000 0.443 339 G N -0.438 108.326 108.800 -0.060 0.000 2.446 339 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 339 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 339 G C 1.442 176.311 174.900 -0.051 0.000 1.168 339 G CA 1.464 46.537 45.100 -0.044 0.000 0.771 339 G HN 0.582 nan 8.290 nan 0.000 0.551 340 E N 0.298 120.458 120.200 -0.067 0.000 2.118 340 E HA -0.075 4.275 4.350 0.000 0.000 0.195 340 E C 2.484 179.025 176.600 -0.098 0.000 0.992 340 E CA 0.814 57.169 56.400 -0.074 0.000 0.804 340 E CB -0.378 29.272 29.700 -0.083 0.000 0.741 340 E HN 0.479 nan 8.360 nan 0.000 0.458 341 L N -0.263 120.877 121.223 -0.137 0.000 2.056 341 L HA -0.114 4.226 4.340 0.000 0.000 0.207 341 L C 2.649 179.480 176.870 -0.065 0.000 1.078 341 L CA 1.210 55.936 54.840 -0.190 0.000 0.749 341 L CB -0.379 41.473 42.059 -0.345 0.000 0.901 341 L HN 0.106 nan 8.230 nan 0.000 0.433 342 R N 0.901 121.389 120.500 -0.021 0.000 2.070 342 R HA -0.168 4.172 4.340 0.000 0.000 0.233 342 R C 1.474 177.778 176.300 0.006 0.000 1.137 342 R CA 1.786 57.897 56.100 0.019 0.000 0.945 342 R CB -0.745 29.560 30.300 0.009 0.000 0.845 342 R HN 0.315 nan 8.270 nan 0.000 0.430 343 D N -0.097 120.296 120.400 -0.013 0.000 2.348 343 D HA -0.052 4.588 4.640 0.000 0.000 0.248 343 D C 0.500 176.791 176.300 -0.014 0.000 1.142 343 D CA 0.518 54.512 54.000 -0.011 0.000 0.904 343 D CB 0.227 41.017 40.800 -0.016 0.000 0.901 343 D HN 0.269 nan 8.370 nan 0.000 0.523 344 L N -0.037 121.175 121.223 -0.018 0.000 3.429 344 L HA 0.015 4.355 4.340 0.000 0.000 0.311 344 L C 0.824 177.696 176.870 0.003 0.000 1.274 344 L CA 0.097 54.924 54.840 -0.022 0.000 1.037 344 L CB 0.484 42.508 42.059 -0.059 0.000 1.433 344 L HN -0.076 nan 8.230 nan 0.000 0.614 345 S N -3.888 111.830 115.700 0.030 0.000 2.348 345 S HA 0.171 4.641 4.470 0.000 0.000 0.276 345 S C 1.254 175.889 174.600 0.058 0.000 1.027 345 S CA 0.510 58.751 58.200 0.068 0.000 1.386 345 S CB 0.826 64.114 63.200 0.147 0.000 1.122 345 S HN 0.294 nan 8.310 nan 0.000 0.573 346 G N 1.793 110.619 108.800 0.043 0.000 2.166 346 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 346 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 346 G C 0.058 174.980 174.900 0.036 0.000 0.986 346 G CA 0.620 45.739 45.100 0.032 0.000 0.683 346 G HN 1.847 nan 8.290 nan 0.000 0.527 347 S N -1.526 114.207 115.700 0.055 0.000 2.541 347 S HA 0.578 5.048 4.470 0.000 0.000 0.280 347 S C -0.640 173.999 174.600 0.065 0.000 1.112 347 S CA -0.246 57.983 58.200 0.049 0.000 0.925 347 S CB 2.351 65.578 63.200 0.044 0.000 1.067 347 S HN 0.049 nan 8.310 nan 0.000 0.479 348 D N 0.661 121.083 120.400 0.036 0.000 2.881 348 D HA 0.242 4.882 4.640 0.000 0.000 0.240 348 D C 1.423 177.736 176.300 0.021 0.000 1.249 348 D CA -0.199 53.822 54.000 0.035 0.000 0.839 348 D CB 0.070 40.879 40.800 0.016 0.000 1.042 348 D HN 0.473 nan 8.370 nan 0.000 0.475 349 R N -0.446 120.053 120.500 -0.002 0.000 2.092 349 R HA -0.067 4.273 4.340 0.000 0.000 0.231 349 R C 0.948 177.178 176.300 -0.117 0.000 1.119 349 R CA 0.849 56.882 56.100 -0.111 0.000 0.970 349 R CB -0.151 29.978 30.300 -0.285 0.000 0.864 349 R HN 0.316 nan 8.270 nan 0.000 0.440 350 F N 0.285 120.221 119.950 -0.023 0.000 2.804 350 F HA 0.161 4.688 4.527 -0.000 0.000 0.303 350 F C 2.184 177.646 175.800 -0.562 0.000 1.154 350 F CA 0.210 58.009 58.000 -0.337 0.000 1.401 350 F CB -0.296 38.541 39.000 -0.273 0.000 1.106 350 F HN 0.102 nan 8.300 nan 0.000 0.568 351 G N 1.302 110.034 108.800 -0.113 0.000 2.469 351 G HA2 -0.380 3.580 3.960 0.000 0.000 0.220 351 G HA3 -0.380 3.580 3.960 0.000 0.000 0.220 351 G C 1.626 176.413 174.900 -0.188 0.000 1.136 351 G CA 1.225 46.260 45.100 -0.109 0.000 0.759 351 G HN 0.510 nan 8.290 nan 0.000 0.562 352 F N 1.210 121.108 119.950 -0.085 0.000 2.225 352 F HA -0.143 4.384 4.527 -0.000 0.000 0.302 352 F C 2.223 177.838 175.800 -0.310 0.000 1.068 352 F CA 1.013 58.884 58.000 -0.215 0.000 1.327 352 F CB -1.076 37.753 39.000 -0.285 0.000 1.043 352 F HN 0.026 nan 8.300 nan 0.000 0.506 353 V N 1.154 120.594 119.914 -0.790 0.000 2.392 353 V HA -0.296 3.824 4.120 0.000 0.000 0.249 353 V C 2.857 178.878 176.094 -0.121 0.000 1.059 353 V CA 1.900 63.962 62.300 -0.398 0.000 1.051 353 V CB -1.520 30.065 31.823 -0.396 0.000 0.658 353 V HN 0.618 nan 8.190 nan 0.000 0.455 354 A N -0.789 121.959 122.820 -0.119 0.000 2.123 354 A HA -0.048 4.272 4.320 0.000 0.000 0.214 354 A C 2.067 179.662 177.584 0.019 0.000 1.152 354 A CA 1.039 53.056 52.037 -0.033 0.000 0.728 354 A CB -0.233 18.743 19.000 -0.041 0.000 0.814 354 A HN 0.501 nan 8.150 nan 0.000 0.464 355 E N -0.264 119.951 120.200 0.025 0.000 2.190 355 E HA 0.067 4.417 4.350 0.000 0.000 0.191 355 E C 0.296 177.015 176.600 0.198 0.000 0.978 355 E CA 0.273 56.726 56.400 0.088 0.000 0.839 355 E CB -0.266 29.484 29.700 0.083 0.000 0.787 355 E HN 0.776 nan 8.360 nan 0.000 0.473 356 H N -0.016 119.150 119.070 0.159 0.000 2.852 356 H HA 0.202 4.758 4.556 0.000 0.000 0.362 356 H C 0.075 175.474 175.328 0.118 0.000 1.122 356 H CA -0.114 56.037 56.048 0.171 0.000 1.419 356 H CB 0.645 30.544 29.762 0.229 0.000 1.401 356 H HN -0.197 nan 8.280 nan 0.000 0.609 357 R N 0.838 121.473 120.500 0.225 0.000 2.628 357 R HA 0.477 4.817 4.340 0.000 0.000 0.288 357 R C -0.542 175.809 176.300 0.085 0.000 0.980 357 R CA 0.378 56.562 56.100 0.139 0.000 0.891 357 R CB 1.753 32.131 30.300 0.131 0.000 1.188 357 R HN 0.947 nan 8.270 nan 0.000 0.450 358 G N 2.096 110.922 108.800 0.042 0.000 2.250 358 G HA2 -0.138 3.822 3.960 0.000 0.000 0.252 358 G HA3 -0.138 3.822 3.960 0.000 0.000 0.252 358 G C -0.215 174.581 174.900 -0.172 0.000 1.325 358 G CA -0.071 44.985 45.100 -0.074 0.000 1.091 358 G HN 0.586 nan 8.290 nan 0.000 0.476 359 M N -0.639 118.653 119.600 -0.513 0.000 2.516 359 M HA 0.513 4.993 4.480 0.000 0.000 0.259 359 M C -0.055 175.827 176.300 -0.697 0.000 1.146 359 M CA 0.539 55.434 55.300 -0.675 0.000 1.122 359 M CB 0.228 32.170 32.600 -1.096 0.000 1.341 359 M HN 0.311 nan 8.290 nan 0.000 0.478 360 F N -1.086 118.788 119.950 -0.126 0.000 2.585 360 F HA 0.687 5.214 4.527 0.000 0.000 0.350 360 F C 0.017 175.824 175.800 0.012 0.000 1.074 360 F CA -1.189 56.778 58.000 -0.055 0.000 1.032 360 F CB 1.451 40.396 39.000 -0.092 0.000 1.330 360 F HN -0.255 nan 8.300 nan 0.000 0.495 361 S N 0.169 116.043 115.700 0.290 0.000 2.583 361 S HA 0.360 4.830 4.470 0.000 0.000 0.294 361 S C -1.523 173.248 174.600 0.286 0.000 1.121 361 S CA -0.820 57.576 58.200 0.327 0.000 0.910 361 S CB 0.829 64.285 63.200 0.428 0.000 1.102 361 S HN 0.569 nan 8.310 nan 0.000 0.451 362 R N 4.358 124.997 120.500 0.232 0.000 2.221 362 R HA 0.377 4.717 4.340 0.000 0.000 0.327 362 R C 0.994 177.510 176.300 0.360 0.000 1.033 362 R CA -0.406 55.786 56.100 0.153 0.000 0.887 362 R CB 0.743 30.948 30.300 -0.158 0.000 1.057 362 R HN 0.663 nan 8.270 nan 0.000 0.455 363 L N 1.153 122.579 121.223 0.337 0.000 2.072 363 L HA -0.019 4.321 4.340 0.000 0.000 0.205 363 L C 1.523 178.600 176.870 0.344 0.000 1.079 363 L CA 1.550 56.660 54.840 0.450 0.000 0.752 363 L CB -0.160 42.101 42.059 0.336 0.000 0.906 363 L HN 1.014 nan 8.230 nan 0.000 0.436 364 G N -0.924 108.009 108.800 0.222 0.000 2.231 364 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 364 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 364 G C 0.448 175.426 174.900 0.130 0.000 0.996 364 G CA -0.185 45.010 45.100 0.158 0.000 0.645 364 G HN 0.499 nan 8.290 nan 0.000 0.498 365 A N 1.749 124.657 122.820 0.146 0.000 2.561 365 A HA 0.522 4.842 4.320 0.000 0.000 0.251 365 A C 1.278 178.911 177.584 0.083 0.000 1.062 365 A CA 1.544 53.649 52.037 0.113 0.000 0.761 365 A CB -0.271 18.793 19.000 0.107 0.000 0.986 365 A HN 1.940 nan 8.150 nan 0.000 0.510 366 T N 1.499 116.095 114.554 0.069 0.000 2.795 366 T HA 0.251 4.601 4.350 0.000 0.000 0.314 366 T C -1.627 173.102 174.700 0.048 0.000 1.069 366 T CA -0.656 61.476 62.100 0.054 0.000 1.071 366 T CB 0.162 69.057 68.868 0.045 0.000 0.988 366 T HN 0.363 nan 8.240 nan 0.000 0.543 367 P HA -0.118 nan 4.420 nan 0.000 0.216 367 P C 1.547 178.866 177.300 0.032 0.000 1.150 367 P CA 1.282 64.402 63.100 0.032 0.000 0.843 367 P CB 0.029 31.744 31.700 0.026 0.000 0.787 368 E N 0.397 120.617 120.200 0.033 0.000 2.038 368 E HA -0.256 4.094 4.350 0.000 0.000 0.195 368 E C 1.993 178.617 176.600 0.041 0.000 1.000 368 E CA 1.885 58.305 56.400 0.033 0.000 0.803 368 E CB -0.907 28.812 29.700 0.033 0.000 0.750 368 E HN 0.273 nan 8.360 nan 0.000 0.448 369 Q N -0.170 119.660 119.800 0.049 0.000 2.049 369 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 369 Q C 2.411 178.444 176.000 0.056 0.000 0.971 369 Q CA 1.347 57.185 55.803 0.060 0.000 0.833 369 Q CB -0.365 28.413 28.738 0.067 0.000 0.896 369 Q HN 0.274 nan 8.270 nan 0.000 0.434 370 V N 1.497 121.440 119.914 0.047 0.000 2.278 370 V HA -0.354 3.766 4.120 0.000 0.000 0.251 370 V C 2.258 178.366 176.094 0.023 0.000 1.062 370 V CA 2.260 64.582 62.300 0.037 0.000 1.038 370 V CB -0.284 31.561 31.823 0.037 0.000 0.646 370 V HN 0.311 nan 8.190 nan 0.000 0.447 371 K N -0.708 119.704 120.400 0.020 0.000 2.155 371 K HA -0.180 4.140 4.320 0.000 0.000 0.203 371 K C 2.361 178.965 176.600 0.006 0.000 1.052 371 K CA 1.421 57.710 56.287 0.003 0.000 0.948 371 K CB -0.187 32.319 32.500 0.009 0.000 0.728 371 K HN 0.474 nan 8.250 nan 0.000 0.448 372 R N 0.887 121.408 120.500 0.035 0.000 2.081 372 R HA -0.096 4.244 4.340 0.000 0.000 0.235 372 R C 2.057 178.425 176.300 0.114 0.000 1.131 372 R CA 1.497 57.632 56.100 0.058 0.000 0.960 372 R CB -0.224 30.121 30.300 0.074 0.000 0.856 372 R HN 0.181 nan 8.270 nan 0.000 0.436 373 I N 1.709 122.364 120.570 0.142 0.000 2.113 373 I HA -0.330 3.840 4.170 0.000 0.000 0.238 373 I C 2.342 178.561 176.117 0.170 0.000 1.070 373 I CA 1.938 63.386 61.300 0.247 0.000 1.332 373 I CB -0.535 37.501 38.000 0.060 0.000 1.044 373 I HN 0.282 nan 8.210 nan 0.000 0.402 374 K N 1.287 121.674 120.400 -0.021 0.000 2.211 374 K HA -0.192 4.128 4.320 0.000 0.000 0.204 374 K C 1.615 178.079 176.600 -0.228 0.000 1.047 374 K CA 1.565 57.708 56.287 -0.240 0.000 0.935 374 K CB -0.287 31.947 32.500 -0.443 0.000 0.728 374 K HN 0.436 nan 8.250 nan 0.000 0.452 375 E N 1.464 121.606 120.200 -0.097 0.000 2.014 375 E HA -0.144 4.206 4.350 0.000 0.000 0.190 375 E C 1.159 177.717 176.600 -0.069 0.000 0.980 375 E CA 1.353 57.709 56.400 -0.072 0.000 0.807 375 E CB 0.074 29.749 29.700 -0.041 0.000 0.770 375 E HN 0.600 nan 8.360 nan 0.000 0.451 376 E N -0.609 119.538 120.200 -0.087 0.000 2.311 376 E HA 0.051 4.401 4.350 0.000 0.000 0.198 376 E C -0.134 176.120 176.600 -0.578 0.000 1.115 376 E CA 0.048 56.283 56.400 -0.275 0.000 1.140 376 E CB 0.205 29.713 29.700 -0.321 0.000 1.204 376 E HN 0.205 nan 8.360 nan 0.000 0.446 377 F N -0.788 119.144 119.950 -0.031 0.000 2.959 377 F HA 0.272 4.799 4.527 -0.000 0.000 0.393 377 F C 1.511 177.313 175.800 0.004 0.000 0.957 377 F CA 0.120 58.111 58.000 -0.014 0.000 1.049 377 F CB 1.089 40.079 39.000 -0.016 0.000 1.189 377 F HN 0.232 nan 8.300 nan 0.000 0.563 378 G N 2.107 110.985 108.800 0.130 0.000 2.153 378 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 378 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 378 G C 0.168 175.218 174.900 0.250 0.000 0.994 378 G CA 0.381 45.573 45.100 0.153 0.000 0.698 378 G HN 0.444 nan 8.290 nan 0.000 0.521 379 I N 0.714 121.376 120.570 0.152 0.000 2.328 379 I HA 0.599 4.769 4.170 0.000 0.000 0.287 379 I C -0.390 175.789 176.117 0.104 0.000 1.012 379 I CA -1.500 59.920 61.300 0.200 0.000 1.195 379 I CB 0.314 38.384 38.000 0.117 0.000 1.350 379 I HN 0.046 nan 8.210 nan 0.000 0.464 380 Y N 8.360 128.767 120.300 0.178 0.000 2.404 380 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 380 Y C 0.448 176.376 175.900 0.046 0.000 0.995 380 Y CA -0.516 57.663 58.100 0.132 0.000 1.201 380 Y CB 0.802 39.387 38.460 0.210 0.000 1.151 380 Y HN 0.533 nan 8.280 nan 0.000 0.517 381 M N 0.450 120.126 119.600 0.127 0.000 2.658 381 M HA 0.784 5.264 4.480 0.000 0.000 0.295 381 M C -1.379 174.964 176.300 0.071 0.000 1.248 381 M CA -1.338 54.014 55.300 0.087 0.000 0.843 381 M CB 1.479 34.118 32.600 0.066 0.000 1.749 381 M HN 0.077 nan 8.290 nan 0.000 0.464 382 V N 2.334 122.277 119.914 0.049 0.000 2.655 382 V HA 0.156 4.276 4.120 0.000 0.000 0.300 382 V C 1.662 177.769 176.094 0.022 0.000 1.044 382 V CA 0.939 63.254 62.300 0.026 0.000 1.095 382 V CB 0.650 32.465 31.823 -0.013 0.000 0.952 382 V HN 1.131 nan 8.190 nan 0.000 0.485 383 G N 3.771 112.583 108.800 0.021 0.000 2.661 383 G HA2 -0.326 3.634 3.960 0.000 0.000 0.224 383 G HA3 -0.326 3.634 3.960 0.000 0.000 0.224 383 G C 0.914 175.826 174.900 0.019 0.000 1.114 383 G CA 1.198 46.309 45.100 0.019 0.000 0.751 383 G HN 0.990 nan 8.290 nan 0.000 0.609 384 D N -0.225 120.180 120.400 0.008 0.000 2.338 384 D HA 0.032 4.672 4.640 0.000 0.000 0.239 384 D C 1.321 177.636 176.300 0.025 0.000 1.095 384 D CA 1.045 55.051 54.000 0.010 0.000 0.888 384 D CB -0.675 40.116 40.800 -0.014 0.000 0.899 384 D HN 0.763 nan 8.370 nan 0.000 0.525 385 S N -1.452 114.271 115.700 0.038 0.000 3.695 385 S HA -0.295 4.175 4.470 0.000 0.000 0.310 385 S C 0.196 174.839 174.600 0.072 0.000 1.166 385 S CA 0.241 58.480 58.200 0.065 0.000 0.882 385 S CB -2.538 60.720 63.200 0.096 0.000 0.949 385 S HN 0.672 nan 8.310 nan 0.000 0.540 386 R N 1.464 121.986 120.500 0.037 0.000 2.234 386 R HA 0.660 5.000 4.340 0.000 0.000 0.324 386 R C 0.564 176.920 176.300 0.094 0.000 1.054 386 R CA -0.237 55.886 56.100 0.038 0.000 0.912 386 R CB 0.298 30.558 30.300 -0.068 0.000 1.030 386 R HN 0.731 nan 8.270 nan 0.000 0.455 387 I N 0.946 121.611 120.570 0.159 0.000 2.603 387 I HA 0.395 4.565 4.170 0.000 0.000 0.300 387 I C -0.772 175.491 176.117 0.243 0.000 1.017 387 I CA -0.887 60.512 61.300 0.164 0.000 1.098 387 I CB 2.056 40.129 38.000 0.121 0.000 1.279 387 I HN 0.562 nan 8.210 nan 0.000 0.437 388 N N 4.137 122.952 118.700 0.192 0.000 2.500 388 N HA 0.238 4.978 4.740 0.000 0.000 0.236 388 N C 0.614 176.142 175.510 0.030 0.000 1.022 388 N CA -0.553 52.573 53.050 0.127 0.000 0.935 388 N CB 1.037 39.592 38.487 0.114 0.000 1.147 388 N HN 0.709 nan 8.380 nan 0.000 0.512 389 I N 4.063 124.638 120.570 0.008 0.000 2.248 389 I HA -0.289 3.881 4.170 0.000 0.000 0.248 389 I C 2.397 178.519 176.117 0.009 0.000 1.107 389 I CA 1.258 62.567 61.300 0.014 0.000 1.373 389 I CB -0.315 37.697 38.000 0.021 0.000 1.055 389 I HN 0.718 nan 8.210 nan 0.000 0.418 390 A N -0.061 122.759 122.820 -0.000 0.000 1.978 390 A HA -0.066 4.254 4.320 0.000 0.000 0.220 390 A C 2.128 179.672 177.584 -0.067 0.000 1.170 390 A CA 1.532 53.575 52.037 0.009 0.000 0.636 390 A CB -1.312 17.712 19.000 0.041 0.000 0.810 390 A HN 0.450 nan 8.150 nan 0.000 0.448 391 G N -0.892 107.874 108.800 -0.057 0.000 3.530 391 G HA2 0.442 4.402 3.960 0.000 0.000 0.269 391 G HA3 0.442 4.402 3.960 0.000 0.000 0.269 391 G C -0.416 174.463 174.900 -0.035 0.000 1.314 391 G CA 0.011 45.071 45.100 -0.067 0.000 1.441 391 G HN 0.256 nan 8.290 nan 0.000 0.595 392 L N 0.472 121.678 121.223 -0.029 0.000 2.469 392 L HA 0.640 4.980 4.340 0.000 0.000 0.256 392 L C -1.254 175.607 176.870 -0.015 0.000 1.006 392 L CA -0.754 54.077 54.840 -0.015 0.000 0.832 392 L CB 2.481 44.537 42.059 -0.006 0.000 1.421 392 L HN 0.373 nan 8.230 nan 0.000 0.410 393 N N -0.830 117.863 118.700 -0.013 0.000 3.106 393 N HA 0.275 5.015 4.740 0.000 0.000 0.253 393 N C -0.263 175.241 175.510 -0.010 0.000 1.506 393 N CA -0.548 52.496 53.050 -0.010 0.000 0.876 393 N CB 0.392 38.869 38.487 -0.015 0.000 1.452 393 N HN 0.471 nan 8.380 nan 0.000 0.542 394 D N -0.025 120.370 120.400 -0.008 0.000 2.203 394 D HA -0.178 4.462 4.640 0.000 0.000 0.199 394 D C 0.543 176.838 176.300 -0.008 0.000 0.997 394 D CA 1.710 55.705 54.000 -0.009 0.000 0.863 394 D CB -0.215 40.581 40.800 -0.006 0.000 0.928 394 D HN 0.537 nan 8.370 nan 0.000 0.458 395 N N 0.054 118.751 118.700 -0.005 0.000 2.171 395 N HA -0.109 4.631 4.740 0.000 0.000 0.184 395 N C 1.963 177.474 175.510 0.001 0.000 1.021 395 N CA 1.855 54.904 53.050 -0.001 0.000 0.854 395 N CB -0.546 37.942 38.487 0.001 0.000 0.994 395 N HN 0.332 nan 8.380 nan 0.000 0.426 396 T N -1.860 112.694 114.554 -0.000 0.000 3.051 396 T HA 0.240 4.590 4.350 0.000 0.000 0.255 396 T C 1.885 176.576 174.700 -0.014 0.000 1.085 396 T CA -0.039 62.063 62.100 0.003 0.000 1.109 396 T CB -0.327 68.549 68.868 0.012 0.000 0.921 396 T HN 0.045 nan 8.240 nan 0.000 0.488 397 I N 2.798 123.355 120.570 -0.023 0.000 2.091 397 I HA -0.119 4.051 4.170 0.000 0.000 0.239 397 I C -0.109 175.973 176.117 -0.057 0.000 1.061 397 I CA 1.677 62.953 61.300 -0.041 0.000 1.317 397 I CB -1.183 36.794 38.000 -0.038 0.000 1.031 397 I HN 0.238 nan 8.210 nan 0.000 0.401 398 P HA -0.177 nan 4.420 nan 0.000 0.216 398 P C 1.849 179.116 177.300 -0.055 0.000 1.150 398 P CA 1.818 64.888 63.100 -0.050 0.000 0.837 398 P CB -0.136 31.547 31.700 -0.029 0.000 0.786 399 I N -0.796 119.753 120.570 -0.036 0.000 2.179 399 I HA -0.224 3.946 4.170 0.000 0.000 0.242 399 I C 2.581 178.637 176.117 -0.101 0.000 1.088 399 I CA 1.013 62.297 61.300 -0.026 0.000 1.357 399 I CB -0.829 37.181 38.000 0.018 0.000 1.051 399 I HN -0.074 nan 8.210 nan 0.000 0.409 400 L N 1.366 122.526 121.223 -0.106 0.000 2.046 400 L HA -0.115 4.225 4.340 0.000 0.000 0.208 400 L C 2.555 179.295 176.870 -0.218 0.000 1.077 400 L CA 2.081 56.825 54.840 -0.159 0.000 0.747 400 L CB -0.834 41.163 42.059 -0.103 0.000 0.896 400 L HN 0.175 nan 8.230 nan 0.000 0.432 401 A N -0.098 122.609 122.820 -0.190 0.000 1.865 401 A HA -0.275 4.045 4.320 0.000 0.000 0.217 401 A C 2.568 180.013 177.584 -0.231 0.000 1.191 401 A CA 1.977 53.873 52.037 -0.235 0.000 0.623 401 A CB -0.743 18.147 19.000 -0.185 0.000 0.826 401 A HN 0.538 nan 8.150 nan 0.000 0.444 402 R N -0.408 119.991 120.500 -0.169 0.000 2.091 402 R HA -0.118 4.222 4.340 0.000 0.000 0.238 402 R C 2.319 178.490 176.300 -0.216 0.000 1.136 402 R CA 1.585 57.608 56.100 -0.128 0.000 0.959 402 R CB -0.491 29.780 30.300 -0.048 0.000 0.856 402 R HN 0.442 nan 8.270 nan 0.000 0.437 403 A N 2.050 124.620 122.820 -0.418 0.000 1.849 403 A HA -0.212 4.108 4.320 0.000 0.000 0.217 403 A C 2.213 179.466 177.584 -0.553 0.000 1.202 403 A CA 2.009 53.480 52.037 -0.944 0.000 0.629 403 A CB -0.956 17.352 19.000 -1.152 0.000 0.834 403 A HN 0.612 nan 8.150 nan 0.000 0.447 404 I N -3.001 117.352 120.570 -0.363 0.000 2.700 404 I HA -0.133 4.037 4.170 0.000 0.000 0.261 404 I C 1.750 177.797 176.117 -0.117 0.000 1.219 404 I CA 0.995 62.175 61.300 -0.201 0.000 1.463 404 I CB -0.420 37.467 38.000 -0.188 0.000 1.092 404 I HN 0.142 nan 8.210 nan 0.000 0.452 405 I N 1.439 121.919 120.570 -0.151 0.000 2.400 405 I HA -0.089 4.081 4.170 0.000 0.000 0.248 405 I C 2.696 178.816 176.117 0.005 0.000 1.109 405 I CA 1.082 62.347 61.300 -0.057 0.000 1.425 405 I CB -1.036 36.917 38.000 -0.078 0.000 1.094 405 I HN 0.286 nan 8.210 nan 0.000 0.425 406 E N 0.590 120.790 120.200 0.001 0.000 2.012 406 E HA -0.175 4.175 4.350 0.000 0.000 0.197 406 E C 1.394 178.057 176.600 0.104 0.000 1.007 406 E CA 1.142 57.599 56.400 0.094 0.000 0.816 406 E CB -0.480 29.368 29.700 0.247 0.000 0.762 406 E HN 0.200 nan 8.360 nan 0.000 0.451 407 V N 2.183 122.158 119.914 0.102 0.000 2.346 407 V HA 0.152 4.272 4.120 0.000 0.000 0.320 407 V C 1.312 177.454 176.094 0.080 0.000 1.663 407 V CA 0.543 62.908 62.300 0.109 0.000 1.667 407 V CB -0.353 31.561 31.823 0.151 0.000 1.465 407 V HN 0.300 nan 8.190 nan 0.000 0.524 408 G N 2.556 111.407 108.800 0.084 0.000 2.450 408 G HA2 -0.020 3.940 3.960 0.000 0.000 0.220 408 G HA3 -0.020 3.940 3.960 0.000 0.000 0.220 408 G C 0.623 175.582 174.900 0.098 0.000 1.130 408 G CA 1.388 46.553 45.100 0.108 0.000 0.760 408 G HN 0.720 nan 8.290 nan 0.000 0.557 409 V N 0.000 119.961 119.914 0.078 0.000 2.409 409 V HA 0.000 4.120 4.120 0.000 0.000 0.244 409 V CA 0.000 62.339 62.300 0.065 0.000 1.235 409 V CB 0.000 31.854 31.823 0.052 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556