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 3ei6_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NMSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAM AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVM FGSNVTIAVQ DPSYPAYVDS SVIMGQTGQF DATA SEQUENCE NTDVQKYGNI EYMRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAMYMSDDN PRSIFEIPGA EEVAMETASF DATA SEQUENCE SKYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAMHKVIGFY KENTNIIIDT FTSLGYDVYG GKNAPYVWVH DATA SEQUENCE FPNQSSWDVF AEILEKTHVV TTPGSGFGPG GEGFVRVSAF GHRENILEAC DATA SEQUENCE RRFKQLYKHH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.642 176.600 0.070 0.000 1.382 19 E CA 0.000 56.433 56.400 0.055 0.000 0.976 19 E CB 0.000 29.724 29.700 0.039 0.000 0.812 20 Y N 2.396 122.696 120.300 -0.001 0.000 2.411 20 Y HA 0.371 4.924 4.550 0.004 0.000 0.333 20 Y C -0.675 175.224 175.900 -0.001 0.000 1.186 20 Y CA 0.668 58.768 58.100 -0.000 0.000 1.381 20 Y CB 0.869 39.329 38.460 -0.000 0.000 1.273 20 Y HN 0.491 nan 8.280 nan 0.000 0.546 21 K N 3.297 123.257 120.400 -0.734 0.000 2.426 21 K HA 0.331 4.653 4.320 0.004 0.000 0.251 21 K C -0.349 175.771 176.600 -0.800 0.000 0.941 21 K CA -0.878 55.105 56.287 -0.506 0.000 0.808 21 K CB 1.728 34.067 32.500 -0.268 0.000 1.265 21 K HN 0.747 nan 8.250 nan 0.000 0.432 22 T N -1.181 113.190 114.554 -0.305 0.000 2.701 22 T HA 0.120 4.472 4.350 0.004 0.000 0.303 22 T C 0.542 175.160 174.700 -0.137 0.000 1.030 22 T CA -0.187 61.836 62.100 -0.129 0.000 1.010 22 T CB 0.441 69.329 68.868 0.035 0.000 1.007 22 T HN 0.520 nan 8.240 nan 0.000 0.532 23 K N 0.102 120.467 120.400 -0.059 0.000 2.437 23 K HA 0.326 4.649 4.320 0.004 0.000 0.205 23 K C -0.472 176.114 176.600 -0.023 0.000 1.026 23 K CA -0.263 55.996 56.287 -0.046 0.000 1.153 23 K CB 0.455 32.939 32.500 -0.026 0.000 0.863 23 K HN 0.336 nan 8.250 nan 0.000 0.502 24 V N 1.904 121.809 119.914 -0.016 0.000 2.461 24 V HA 0.074 4.196 4.120 0.004 0.000 0.275 24 V C 0.301 176.388 176.094 -0.013 0.000 1.047 24 V CA -0.493 61.803 62.300 -0.007 0.000 0.955 24 V CB 1.381 33.207 31.823 0.004 0.000 0.988 24 V HN 0.167 nan 8.190 nan 0.000 0.471 25 S N 5.005 120.698 115.700 -0.010 0.000 2.531 25 S HA 0.233 4.705 4.470 0.004 0.000 0.279 25 S C 0.449 175.044 174.600 -0.007 0.000 1.305 25 S CA -0.370 57.824 58.200 -0.010 0.000 1.058 25 S CB 0.200 63.396 63.200 -0.008 0.000 0.899 25 S HN 0.723 nan 8.310 nan 0.000 0.493 26 R N 2.608 123.103 120.500 -0.009 0.000 2.583 26 R HA -0.061 4.281 4.340 0.004 0.000 0.274 26 R C 0.258 176.555 176.300 -0.004 0.000 0.998 26 R CA -0.211 55.885 56.100 -0.006 0.000 1.081 26 R CB 0.207 30.503 30.300 -0.007 0.000 0.940 26 R HN 0.562 nan 8.270 nan 0.000 0.413 27 N N 2.022 120.720 118.700 -0.004 0.000 2.374 27 N HA -0.104 4.638 4.740 0.004 0.000 0.269 27 N C 0.623 176.132 175.510 -0.001 0.000 1.310 27 N CA 0.774 53.822 53.050 -0.003 0.000 0.877 27 N CB 0.823 39.306 38.487 -0.006 0.000 1.096 27 N HN 0.649 nan 8.380 nan 0.000 0.484 28 S N 3.181 118.882 115.700 0.003 0.000 2.442 28 S HA -0.093 4.379 4.470 0.004 0.000 0.236 28 S C 1.274 175.881 174.600 0.012 0.000 1.007 28 S CA 0.468 58.674 58.200 0.009 0.000 0.965 28 S CB -0.056 63.151 63.200 0.012 0.000 0.773 28 S HN 0.572 nan 8.310 nan 0.000 0.504 29 N N 1.695 120.397 118.700 0.004 0.000 2.244 29 N HA 0.056 4.798 4.740 0.004 0.000 0.183 29 N C 1.565 177.068 175.510 -0.012 0.000 1.016 29 N CA 1.244 54.292 53.050 -0.004 0.000 0.866 29 N CB -0.403 38.075 38.487 -0.014 0.000 0.980 29 N HN 0.380 nan 8.380 nan 0.000 0.430 30 M N 0.619 120.212 119.600 -0.012 0.000 2.175 30 M HA 0.038 4.520 4.480 0.004 0.000 0.264 30 M C 1.897 178.195 176.300 -0.003 0.000 1.063 30 M CA 0.833 56.124 55.300 -0.016 0.000 1.119 30 M CB -1.170 31.420 32.600 -0.017 0.000 1.377 30 M HN -0.041 nan 8.290 nan 0.000 0.415 31 S N 0.555 116.259 115.700 0.007 0.000 2.442 31 S HA -0.093 4.379 4.470 0.004 0.000 0.236 31 S C 1.856 176.481 174.600 0.040 0.000 1.007 31 S CA 0.995 59.205 58.200 0.017 0.000 0.965 31 S CB -0.171 63.039 63.200 0.017 0.000 0.773 31 S HN 0.485 nan 8.310 nan 0.000 0.504 32 K N 0.654 121.089 120.400 0.058 0.000 2.217 32 K HA 0.089 4.411 4.320 0.004 0.000 0.202 32 K C 0.178 176.896 176.600 0.197 0.000 1.051 32 K CA 0.338 56.703 56.287 0.130 0.000 0.952 32 K CB -0.219 32.357 32.500 0.127 0.000 0.736 32 K HN 0.314 nan 8.250 nan 0.000 0.453 33 L N 2.141 123.424 121.223 0.100 0.000 2.513 33 L HA -0.071 4.271 4.340 0.004 0.000 0.272 33 L C 1.674 178.565 176.870 0.035 0.000 1.187 33 L CA -0.045 54.854 54.840 0.099 0.000 0.895 33 L CB 0.463 42.523 42.059 0.002 0.000 1.147 33 L HN 0.178 nan 8.230 nan 0.000 0.483 34 Q N 2.441 122.207 119.800 -0.055 0.000 2.187 34 Q HA 0.111 4.454 4.340 0.004 0.000 0.199 34 Q C 0.303 176.164 176.000 -0.232 0.000 0.957 34 Q CA 0.985 56.607 55.803 -0.301 0.000 0.857 34 Q CB 0.557 28.729 28.738 -0.944 0.000 0.929 34 Q HN 0.824 nan 8.270 nan 0.000 0.453 35 A N -1.346 121.365 122.820 -0.182 0.000 2.568 35 A HA 0.659 4.981 4.320 0.004 0.000 0.291 35 A C -0.166 177.362 177.584 -0.093 0.000 1.159 35 A CA -0.183 51.765 52.037 -0.150 0.000 0.679 35 A CB 0.332 19.214 19.000 -0.196 0.000 1.285 35 A HN 0.168 nan 8.150 nan 0.000 0.428 36 G N -1.290 107.461 108.800 -0.081 0.000 2.684 36 G HA2 0.410 4.372 3.960 0.004 0.000 0.255 36 G HA3 0.410 4.372 3.960 0.004 0.000 0.255 36 G C -0.248 174.642 174.900 -0.016 0.000 1.219 36 G CA -0.047 45.033 45.100 -0.033 0.000 0.901 36 G HN 0.895 nan 8.290 nan 0.000 0.548 37 Y N 0.493 120.722 120.300 -0.119 0.000 2.597 37 Y HA 0.105 4.657 4.550 0.004 0.000 0.336 37 Y C 1.473 177.244 175.900 -0.214 0.000 1.216 37 Y CA -0.521 57.483 58.100 -0.161 0.000 1.463 37 Y CB 1.153 39.551 38.460 -0.102 0.000 1.303 37 Y HN 0.356 nan 8.280 nan 0.000 0.576 38 L N 5.148 125.847 121.223 -0.874 0.000 2.013 38 L HA -0.227 4.115 4.340 0.004 0.000 0.212 38 L C 1.608 178.023 176.870 -0.759 0.000 1.073 38 L CA 1.978 56.277 54.840 -0.902 0.000 0.753 38 L CB -0.882 40.330 42.059 -1.412 0.000 0.890 38 L HN 0.722 nan 8.230 nan 0.000 0.432 39 F N -0.287 119.322 119.950 -0.567 0.000 2.163 39 F HA 0.020 4.550 4.527 0.004 0.000 0.297 39 F C -0.188 175.563 175.800 -0.082 0.000 1.094 39 F CA 0.960 58.798 58.000 -0.270 0.000 1.290 39 F CB -2.440 36.431 39.000 -0.215 0.000 1.017 39 F HN 0.173 nan 8.300 nan 0.000 0.483 40 P HA -0.196 nan 4.420 nan 0.000 0.218 40 P C 1.418 178.753 177.300 0.058 0.000 1.148 40 P CA 1.569 64.736 63.100 0.112 0.000 0.822 40 P CB 0.025 31.801 31.700 0.128 0.000 0.784 41 E N -0.231 119.967 120.200 -0.003 0.000 2.110 41 E HA -0.157 4.196 4.350 0.004 0.000 0.193 41 E C 1.892 178.520 176.600 0.048 0.000 0.988 41 E CA 1.105 57.501 56.400 -0.007 0.000 0.804 41 E CB -0.966 28.696 29.700 -0.063 0.000 0.745 41 E HN 0.011 nan 8.360 nan 0.000 0.458 42 I N 0.995 121.586 120.570 0.034 0.000 2.179 42 I HA -0.221 3.951 4.170 0.004 0.000 0.242 42 I C 2.366 178.595 176.117 0.186 0.000 1.088 42 I CA 1.430 62.786 61.300 0.094 0.000 1.357 42 I CB -1.705 36.336 38.000 0.069 0.000 1.051 42 I HN 0.219 nan 8.210 nan 0.000 0.409 43 A N 0.809 123.721 122.820 0.153 0.000 1.940 43 A HA -0.216 4.106 4.320 0.004 0.000 0.219 43 A C 2.485 180.154 177.584 0.142 0.000 1.176 43 A CA 1.482 53.609 52.037 0.150 0.000 0.631 43 A CB -0.573 18.504 19.000 0.127 0.000 0.814 43 A HN 0.351 nan 8.150 nan 0.000 0.446 44 R N -1.105 119.467 120.500 0.120 0.000 2.092 44 R HA -0.031 4.311 4.340 0.004 0.000 0.231 44 R C 2.327 178.711 176.300 0.141 0.000 1.119 44 R CA 1.005 57.169 56.100 0.106 0.000 0.970 44 R CB -0.242 30.097 30.300 0.065 0.000 0.864 44 R HN 0.368 nan 8.270 nan 0.000 0.440 45 R N 0.877 121.492 120.500 0.192 0.000 2.120 45 R HA -0.134 4.208 4.340 0.004 0.000 0.234 45 R C 2.232 178.707 176.300 0.291 0.000 1.123 45 R CA 1.478 57.743 56.100 0.274 0.000 0.975 45 R CB -0.380 30.198 30.300 0.463 0.000 0.866 45 R HN 0.248 nan 8.270 nan 0.000 0.446 46 R N 0.470 121.136 120.500 0.277 0.000 2.115 46 R HA 0.058 4.400 4.340 0.004 0.000 0.226 46 R C 1.993 178.433 176.300 0.234 0.000 1.100 46 R CA 1.863 58.112 56.100 0.249 0.000 0.980 46 R CB -0.486 29.944 30.300 0.217 0.000 0.875 46 R HN -0.082 nan 8.270 nan 0.000 0.445 47 S N 0.690 116.499 115.700 0.180 0.000 2.368 47 S HA -0.047 4.425 4.470 0.004 0.000 0.225 47 S C 2.073 176.751 174.600 0.131 0.000 1.030 47 S CA 1.142 59.424 58.200 0.138 0.000 0.999 47 S CB -0.404 62.858 63.200 0.104 0.000 0.844 47 S HN 0.594 nan 8.310 nan 0.000 0.459 48 A N 0.969 123.874 122.820 0.141 0.000 1.933 48 A HA -0.174 4.148 4.320 0.004 0.000 0.218 48 A C 1.854 179.524 177.584 0.144 0.000 1.175 48 A CA 2.064 54.171 52.037 0.117 0.000 0.628 48 A CB -0.919 18.150 19.000 0.115 0.000 0.814 48 A HN 0.649 nan 8.150 nan 0.000 0.444 49 H N -0.332 118.816 119.070 0.131 0.000 2.353 49 H HA 0.040 4.598 4.556 0.004 0.000 0.300 49 H C 1.694 177.142 175.328 0.200 0.000 1.090 49 H CA 1.792 57.953 56.048 0.188 0.000 1.327 49 H CB -0.226 29.654 29.762 0.197 0.000 1.383 49 H HN 0.359 nan 8.280 nan 0.000 0.508 50 L N -0.191 121.113 121.223 0.136 0.000 2.201 50 L HA -0.131 4.211 4.340 0.004 0.000 0.212 50 L C 2.249 179.115 176.870 -0.007 0.000 1.105 50 L CA 0.638 55.512 54.840 0.057 0.000 0.775 50 L CB -0.203 41.916 42.059 0.100 0.000 0.913 50 L HN 0.365 nan 8.230 nan 0.000 0.440 51 L N -0.411 120.808 121.223 -0.006 0.000 2.093 51 L HA -0.224 4.118 4.340 0.004 0.000 0.208 51 L C 2.589 179.391 176.870 -0.114 0.000 1.085 51 L CA 1.231 56.047 54.840 -0.039 0.000 0.755 51 L CB -0.363 41.685 42.059 -0.018 0.000 0.904 51 L HN 0.239 nan 8.230 nan 0.000 0.435 52 K N -0.348 119.939 120.400 -0.189 0.000 2.167 52 K HA -0.112 4.210 4.320 0.004 0.000 0.203 52 K C -0.220 175.996 176.600 -0.640 0.000 1.052 52 K CA 0.958 56.992 56.287 -0.421 0.000 0.956 52 K CB 0.276 32.480 32.500 -0.493 0.000 0.735 52 K HN 0.147 nan 8.250 nan 0.000 0.451 53 Y N -0.113 120.065 120.300 -0.204 0.000 2.584 53 Y HA 0.280 4.833 4.550 0.004 0.000 0.358 53 Y C -2.199 173.610 175.900 -0.151 0.000 1.028 53 Y CA -2.436 55.555 58.100 -0.181 0.000 1.148 53 Y CB 1.470 39.792 38.460 -0.230 0.000 1.126 53 Y HN 0.097 nan 8.280 nan 0.000 0.658 54 P HA -0.127 nan 4.420 nan 0.000 0.221 54 P C 0.549 177.845 177.300 -0.006 0.000 1.145 54 P CA 1.613 64.708 63.100 -0.009 0.000 0.795 54 P CB 0.443 32.133 31.700 -0.016 0.000 0.775 55 D N -1.540 118.854 120.400 -0.010 0.000 2.363 55 D HA 0.175 4.817 4.640 0.004 0.000 0.214 55 D C 0.619 176.865 176.300 -0.091 0.000 1.093 55 D CA -0.042 53.940 54.000 -0.031 0.000 0.837 55 D CB -0.073 40.716 40.800 -0.017 0.000 0.948 55 D HN 0.049 nan 8.370 nan 0.000 0.507 56 A N 1.003 123.734 122.820 -0.149 0.000 2.477 56 A HA 0.078 4.400 4.320 0.004 0.000 0.246 56 A C 0.653 178.128 177.584 -0.182 0.000 1.078 56 A CA -0.023 51.792 52.037 -0.370 0.000 0.770 56 A CB 0.338 19.024 19.000 -0.524 0.000 1.011 56 A HN -0.047 nan 8.150 nan 0.000 0.494 57 Q N 2.368 122.060 119.800 -0.179 0.000 2.553 57 Q HA 0.212 4.554 4.340 0.004 0.000 0.221 57 Q C -0.539 175.461 176.000 -0.001 0.000 1.219 57 Q CA -0.147 55.624 55.803 -0.053 0.000 0.955 57 Q CB 0.497 29.214 28.738 -0.035 0.000 1.399 57 Q HN 0.508 nan 8.270 nan 0.000 0.551 58 V N 4.052 123.994 119.914 0.046 0.000 2.572 58 V HA 0.162 4.284 4.120 0.004 0.000 0.291 58 V C 0.542 176.681 176.094 0.076 0.000 1.039 58 V CA 0.135 62.495 62.300 0.101 0.000 1.055 58 V CB 0.516 32.425 31.823 0.144 0.000 0.969 58 V HN 0.518 nan 8.190 nan 0.000 0.482 59 I N 3.919 124.526 120.570 0.063 0.000 2.378 59 I HA 0.305 4.477 4.170 0.004 0.000 0.291 59 I C 0.239 176.401 176.117 0.075 0.000 0.992 59 I CA 0.000 61.334 61.300 0.057 0.000 1.154 59 I CB 1.896 39.908 38.000 0.021 0.000 1.315 59 I HN 0.589 nan 8.210 nan 0.000 0.448 60 S N 7.037 122.793 115.700 0.095 0.000 2.422 60 S HA 0.498 4.970 4.470 0.004 0.000 0.298 60 S C 0.149 174.837 174.600 0.147 0.000 1.118 60 S CA -0.505 57.769 58.200 0.123 0.000 1.083 60 S CB 0.274 63.550 63.200 0.126 0.000 0.971 60 S HN 0.574 nan 8.310 nan 0.000 0.478 61 L N 4.995 126.326 121.223 0.180 0.000 3.141 61 L HA 0.380 4.723 4.340 0.004 0.000 0.267 61 L C 1.393 178.406 176.870 0.239 0.000 1.281 61 L CA -0.398 54.570 54.840 0.213 0.000 1.037 61 L CB -0.095 42.114 42.059 0.249 0.000 1.407 61 L HN 0.810 nan 8.230 nan 0.000 0.566 62 G N 0.519 109.461 108.800 0.236 0.000 2.593 62 G HA2 0.253 4.215 3.960 0.004 0.000 0.212 62 G HA3 0.253 4.215 3.960 0.004 0.000 0.212 62 G C 0.554 175.616 174.900 0.270 0.000 1.934 62 G CA -0.456 44.803 45.100 0.265 0.000 0.861 62 G HN 0.070 nan 8.290 nan 0.000 0.629 63 I N 2.526 123.238 120.570 0.236 0.000 2.826 63 I HA 0.100 4.272 4.170 0.004 0.000 0.295 63 I C 1.253 177.450 176.117 0.134 0.000 1.213 63 I CA 0.210 61.598 61.300 0.147 0.000 1.436 63 I CB 0.519 38.572 38.000 0.087 0.000 1.348 63 I HN 0.237 nan 8.210 nan 0.000 0.570 64 G N 5.237 114.107 108.800 0.116 0.000 2.865 64 G HA2 0.143 4.105 3.960 0.004 0.000 0.292 64 G HA3 0.143 4.105 3.960 0.004 0.000 0.292 64 G C -0.505 174.317 174.900 -0.130 0.000 0.800 64 G CA -0.150 45.117 45.100 0.278 0.000 1.838 64 G HN 0.637 nan 8.290 nan 0.000 0.535 65 D N 1.765 122.065 120.400 -0.167 0.000 2.502 65 D HA 0.412 5.054 4.640 0.004 0.000 0.249 65 D C 0.869 176.939 176.300 -0.384 0.000 1.092 65 D CA -0.411 53.425 54.000 -0.274 0.000 0.839 65 D CB 1.455 42.200 40.800 -0.091 0.000 1.264 65 D HN 0.287 nan 8.370 nan 0.000 0.511 66 T N 0.266 114.521 114.554 -0.497 0.000 2.903 66 T HA 0.294 4.646 4.350 0.004 0.000 0.314 66 T C 1.191 175.905 174.700 0.024 0.000 1.078 66 T CA 0.116 62.032 62.100 -0.307 0.000 1.114 66 T CB 1.020 69.817 68.868 -0.120 0.000 0.987 66 T HN 0.467 nan 8.240 nan 0.000 0.548 67 T N -2.691 112.009 114.554 0.243 0.000 2.969 67 T HA 0.214 4.566 4.350 0.004 0.000 0.258 67 T C 0.191 175.039 174.700 0.247 0.000 0.962 67 T CA -0.458 61.743 62.100 0.168 0.000 0.903 67 T CB 0.298 69.170 68.868 0.007 0.000 1.177 67 T HN 0.553 nan 8.240 nan 0.000 0.511 68 E N 3.003 123.404 120.200 0.336 0.000 2.319 68 E HA 0.501 4.853 4.350 0.004 0.000 0.268 68 E C -2.504 174.178 176.600 0.137 0.000 1.050 68 E CA -2.478 54.020 56.400 0.163 0.000 0.878 68 E CB 0.353 29.995 29.700 -0.096 0.000 1.066 68 E HN 0.252 nan 8.360 nan 0.000 0.406 69 P HA 0.109 nan 4.420 nan 0.000 0.269 69 P C -0.003 177.353 177.300 0.094 0.000 1.215 69 P CA -0.030 63.117 63.100 0.079 0.000 0.780 69 P CB 0.412 32.137 31.700 0.042 0.000 0.898 70 I N 2.890 123.531 120.570 0.120 0.000 2.588 70 I HA 0.083 4.255 4.170 0.004 0.000 0.283 70 I C -1.764 174.418 176.117 0.107 0.000 1.119 70 I CA -1.787 59.607 61.300 0.156 0.000 1.419 70 I CB -0.049 38.076 38.000 0.208 0.000 1.394 70 I HN 0.214 nan 8.210 nan 0.000 0.562 71 P HA -0.022 nan 4.420 nan 0.000 0.265 71 P C 0.307 177.647 177.300 0.068 0.000 1.187 71 P CA 0.139 63.279 63.100 0.067 0.000 0.766 71 P CB 0.486 32.226 31.700 0.066 0.000 0.820 72 E N 1.202 121.429 120.200 0.046 0.000 2.118 72 E HA -0.166 4.186 4.350 0.004 0.000 0.195 72 E C 1.708 178.335 176.600 0.044 0.000 0.992 72 E CA 0.873 57.298 56.400 0.042 0.000 0.804 72 E CB -0.275 29.443 29.700 0.029 0.000 0.741 72 E HN 0.226 nan 8.360 nan 0.000 0.458 73 V N 0.989 120.928 119.914 0.042 0.000 2.469 73 V HA -0.244 3.878 4.120 0.004 0.000 0.251 73 V C 1.856 177.980 176.094 0.049 0.000 1.064 73 V CA 1.607 63.930 62.300 0.038 0.000 1.066 73 V CB -0.141 31.700 31.823 0.030 0.000 0.667 73 V HN 0.216 nan 8.190 nan 0.000 0.461 74 I N 0.234 120.847 120.570 0.071 0.000 2.400 74 I HA -0.122 4.051 4.170 0.004 0.000 0.248 74 I C 2.661 178.844 176.117 0.110 0.000 1.109 74 I CA 1.587 62.950 61.300 0.104 0.000 1.425 74 I CB -0.558 37.533 38.000 0.152 0.000 1.094 74 I HN 0.476 nan 8.210 nan 0.000 0.425 75 T N -2.185 112.427 114.554 0.096 0.000 2.867 75 T HA -0.113 4.239 4.350 0.004 0.000 0.268 75 T C 2.007 176.727 174.700 0.033 0.000 1.057 75 T CA 1.520 63.654 62.100 0.057 0.000 1.136 75 T CB -0.498 68.398 68.868 0.047 0.000 0.874 75 T HN 0.150 nan 8.240 nan 0.000 0.466 76 S N 1.962 117.685 115.700 0.039 0.000 2.370 76 S HA 0.033 4.505 4.470 0.004 0.000 0.226 76 S C 2.629 177.248 174.600 0.032 0.000 1.033 76 S CA 1.092 59.314 58.200 0.036 0.000 1.011 76 S CB -0.892 62.331 63.200 0.039 0.000 0.852 76 S HN 0.794 nan 8.310 nan 0.000 0.457 77 A N 1.415 124.255 122.820 0.033 0.000 1.933 77 A HA -0.068 4.254 4.320 0.004 0.000 0.218 77 A C 2.142 179.733 177.584 0.011 0.000 1.175 77 A CA 1.415 53.468 52.037 0.027 0.000 0.628 77 A CB -0.556 18.463 19.000 0.032 0.000 0.814 77 A HN 0.471 nan 8.150 nan 0.000 0.444 78 M N -0.825 118.778 119.600 0.005 0.000 2.123 78 M HA -0.094 4.389 4.480 0.004 0.000 0.263 78 M C 2.602 178.860 176.300 -0.069 0.000 1.069 78 M CA 1.379 56.660 55.300 -0.031 0.000 1.133 78 M CB -0.509 32.064 32.600 -0.046 0.000 1.356 78 M HN 0.471 nan 8.290 nan 0.000 0.415 79 A N 0.586 123.362 122.820 -0.074 0.000 1.933 79 A HA -0.205 4.117 4.320 0.004 0.000 0.218 79 A C 2.179 179.658 177.584 -0.175 0.000 1.175 79 A CA 1.957 53.895 52.037 -0.164 0.000 0.628 79 A CB -0.687 18.261 19.000 -0.086 0.000 0.814 79 A HN 0.462 nan 8.150 nan 0.000 0.444 80 K N -0.232 120.165 120.400 -0.005 0.000 2.026 80 K HA -0.237 4.085 4.320 0.004 0.000 0.208 80 K C 2.130 178.750 176.600 0.033 0.000 1.048 80 K CA 1.908 58.239 56.287 0.074 0.000 0.929 80 K CB -0.150 32.390 32.500 0.066 0.000 0.713 80 K HN 0.268 nan 8.250 nan 0.000 0.439 81 K N 0.767 121.161 120.400 -0.010 0.000 2.057 81 K HA -0.079 4.243 4.320 0.004 0.000 0.207 81 K C 1.762 178.342 176.600 -0.033 0.000 1.049 81 K CA 1.594 57.871 56.287 -0.017 0.000 0.931 81 K CB -0.479 32.005 32.500 -0.027 0.000 0.714 81 K HN 0.261 nan 8.250 nan 0.000 0.440 82 A N 0.533 123.295 122.820 -0.096 0.000 1.883 82 A HA -0.202 4.120 4.320 0.004 0.000 0.217 82 A C 1.997 179.535 177.584 -0.077 0.000 1.186 82 A CA 1.823 53.785 52.037 -0.124 0.000 0.624 82 A CB -0.977 17.891 19.000 -0.219 0.000 0.822 82 A HN 0.489 nan 8.150 nan 0.000 0.444 83 H N -0.207 118.870 119.070 0.012 0.000 2.352 83 H HA -0.109 4.449 4.556 0.004 0.000 0.299 83 H C 2.014 177.356 175.328 0.024 0.000 1.097 83 H CA 1.711 57.768 56.048 0.016 0.000 1.311 83 H CB -0.449 29.319 29.762 0.011 0.000 1.377 83 H HN 0.684 nan 8.280 nan 0.000 0.504 84 E N 0.489 120.769 120.200 0.135 0.000 2.160 84 E HA -0.119 4.234 4.350 0.004 0.000 0.195 84 E C 2.236 178.894 176.600 0.097 0.000 0.991 84 E CA 0.458 56.912 56.400 0.090 0.000 0.810 84 E CB -0.085 29.647 29.700 0.053 0.000 0.742 84 E HN 0.357 nan 8.360 nan 0.000 0.466 85 L N 0.782 122.061 121.223 0.094 0.000 2.362 85 L HA -0.102 4.240 4.340 0.004 0.000 0.219 85 L C 2.201 179.193 176.870 0.204 0.000 1.134 85 L CA 0.873 55.811 54.840 0.164 0.000 0.807 85 L CB -0.262 41.867 42.059 0.117 0.000 0.927 85 L HN 0.145 nan 8.230 nan 0.000 0.447 86 S N -2.238 113.537 115.700 0.125 0.000 2.605 86 S HA 0.043 4.516 4.470 0.004 0.000 0.217 86 S C 0.804 175.441 174.600 0.062 0.000 0.958 86 S CA -0.160 58.088 58.200 0.081 0.000 0.919 86 S CB -0.539 62.704 63.200 0.072 0.000 0.780 86 S HN 0.403 nan 8.310 nan 0.000 0.507 87 T N -1.258 113.348 114.554 0.085 0.000 2.940 87 T HA 0.588 4.940 4.350 0.004 0.000 0.288 87 T C 1.115 175.862 174.700 0.078 0.000 1.033 87 T CA -0.966 61.171 62.100 0.063 0.000 1.033 87 T CB 0.824 69.727 68.868 0.058 0.000 1.079 87 T HN -0.057 nan 8.240 nan 0.000 0.496 88 I N 1.437 122.036 120.570 0.048 0.000 2.252 88 I HA -0.100 4.072 4.170 0.004 0.000 0.245 88 I C 2.691 178.855 176.117 0.079 0.000 1.102 88 I CA 1.525 62.856 61.300 0.051 0.000 1.385 88 I CB -0.838 37.176 38.000 0.023 0.000 1.064 88 I HN 0.869 nan 8.210 nan 0.000 0.414 89 E N 0.633 120.869 120.200 0.060 0.000 2.216 89 E HA -0.085 4.267 4.350 0.004 0.000 0.192 89 E C 1.989 178.623 176.600 0.058 0.000 0.988 89 E CA 1.326 57.757 56.400 0.052 0.000 0.834 89 E CB -0.629 29.092 29.700 0.034 0.000 0.772 89 E HN 0.398 nan 8.360 nan 0.000 0.479 90 G N 0.152 108.995 108.800 0.071 0.000 2.939 90 G HA2 -0.080 3.883 3.960 0.004 0.000 0.210 90 G HA3 -0.080 3.883 3.960 0.004 0.000 0.210 90 G C 0.126 175.063 174.900 0.061 0.000 1.160 90 G CA -0.381 44.753 45.100 0.056 0.000 0.770 90 G HN 0.249 nan 8.290 nan 0.000 0.543 91 Y N 3.072 123.371 120.300 -0.002 0.000 2.511 91 Y HA 0.403 4.955 4.550 0.004 0.000 0.332 91 Y C 0.294 176.186 175.900 -0.013 0.000 1.177 91 Y CA -0.768 57.326 58.100 -0.010 0.000 1.422 91 Y CB 0.865 39.316 38.460 -0.014 0.000 1.271 91 Y HN 0.089 nan 8.280 nan 0.000 0.550 92 S N 3.834 118.898 115.700 -1.060 0.000 2.541 92 S HA 0.799 5.271 4.470 0.004 0.000 0.280 92 S C -0.059 173.908 174.600 -1.056 0.000 1.112 92 S CA -0.408 57.302 58.200 -0.816 0.000 0.925 92 S CB 1.534 64.528 63.200 -0.343 0.000 1.067 92 S HN 1.019 nan 8.310 nan 0.000 0.479 93 G N 0.747 109.210 108.800 -0.563 0.000 3.286 93 G HA2 0.427 4.389 3.960 0.004 0.000 0.173 93 G HA3 0.427 4.389 3.960 0.004 0.000 0.173 93 G C -0.768 173.991 174.900 -0.235 0.000 1.704 93 G CA -0.724 44.188 45.100 -0.313 0.000 1.041 93 G HN 0.649 nan 8.290 nan 0.000 0.561 94 Y N 0.978 121.242 120.300 -0.059 0.000 2.712 94 Y HA 0.368 4.920 4.550 0.004 0.000 0.333 94 Y C 1.200 177.058 175.900 -0.071 0.000 1.225 94 Y CA 0.629 58.691 58.100 -0.063 0.000 1.499 94 Y CB 0.400 38.835 38.460 -0.042 0.000 1.288 94 Y HN 0.417 nan 8.280 nan 0.000 0.575 95 G N 0.964 109.831 108.800 0.111 0.000 2.471 95 G HA2 0.582 4.545 3.960 0.004 0.000 0.332 95 G HA3 0.582 4.545 3.960 0.004 0.000 0.332 95 G C -0.865 174.065 174.900 0.051 0.000 1.176 95 G CA -0.689 44.441 45.100 0.050 0.000 0.949 95 G HN 0.903 nan 8.290 nan 0.000 0.488 96 A N 0.206 123.047 122.820 0.036 0.000 2.584 96 A HA 0.205 4.527 4.320 0.004 0.000 0.239 96 A C 1.208 178.821 177.584 0.049 0.000 1.043 96 A CA 0.526 52.584 52.037 0.034 0.000 0.756 96 A CB 0.026 19.047 19.000 0.034 0.000 0.963 96 A HN 0.761 nan 8.150 nan 0.000 0.511 97 E N 1.355 121.584 120.200 0.048 0.000 2.204 97 E HA -0.198 4.154 4.350 0.004 0.000 0.195 97 E C 1.698 178.436 176.600 0.229 0.000 0.990 97 E CA 1.831 58.280 56.400 0.083 0.000 0.821 97 E CB -0.084 29.667 29.700 0.084 0.000 0.750 97 E HN 0.831 nan 8.360 nan 0.000 0.477 98 Q N -0.548 119.374 119.800 0.203 0.000 2.436 98 Q HA 0.178 4.520 4.340 0.004 0.000 0.209 98 Q C 0.455 176.569 176.000 0.192 0.000 0.965 98 Q CA 0.709 56.656 55.803 0.240 0.000 0.910 98 Q CB 0.678 29.463 28.738 0.078 0.000 0.980 98 Q HN 0.221 nan 8.270 nan 0.000 0.491 99 G N -0.473 108.419 108.800 0.152 0.000 2.587 99 G HA2 0.155 4.117 3.960 0.004 0.000 0.686 99 G HA3 0.155 4.117 3.960 0.004 0.000 0.686 99 G C -0.809 174.135 174.900 0.074 0.000 1.236 99 G CA -0.867 44.314 45.100 0.136 0.000 0.820 99 G HN 0.397 nan 8.290 nan 0.000 0.645 100 A N 1.037 123.895 122.820 0.064 0.000 2.546 100 A HA 0.489 4.811 4.320 0.004 0.000 0.243 100 A C 1.638 179.236 177.584 0.023 0.000 1.063 100 A CA 1.438 53.496 52.037 0.034 0.000 0.757 100 A CB 0.355 19.372 19.000 0.028 0.000 0.991 100 A HN 1.448 nan 8.150 nan 0.000 0.503 101 K N 2.508 122.912 120.400 0.007 0.000 2.044 101 K HA -0.141 4.181 4.320 0.004 0.000 0.210 101 K C -0.991 175.606 176.600 -0.006 0.000 1.049 101 K CA 2.087 58.370 56.287 -0.007 0.000 0.927 101 K CB -0.811 31.682 32.500 -0.012 0.000 0.713 101 K HN 0.570 nan 8.250 nan 0.000 0.443 102 P HA -0.143 nan 4.420 nan 0.000 0.220 102 P C 1.191 178.493 177.300 0.002 0.000 1.148 102 P CA 0.780 63.878 63.100 -0.004 0.000 0.803 102 P CB 0.054 31.753 31.700 -0.003 0.000 0.782 103 L N -0.439 120.795 121.223 0.018 0.000 2.095 103 L HA 0.007 4.349 4.340 0.004 0.000 0.204 103 L C 2.309 179.196 176.870 0.028 0.000 1.080 103 L CA 1.658 56.520 54.840 0.037 0.000 0.759 103 L CB -0.841 41.261 42.059 0.072 0.000 0.914 103 L HN -0.244 nan 8.230 nan 0.000 0.439 104 R N -0.404 120.108 120.500 0.020 0.000 2.091 104 R HA -0.137 4.205 4.340 0.004 0.000 0.238 104 R C 2.233 178.519 176.300 -0.024 0.000 1.136 104 R CA 1.400 57.496 56.100 -0.006 0.000 0.959 104 R CB -0.688 29.594 30.300 -0.030 0.000 0.856 104 R HN 0.523 nan 8.270 nan 0.000 0.437 105 A N 1.168 123.975 122.820 -0.022 0.000 1.902 105 A HA -0.117 4.205 4.320 0.004 0.000 0.217 105 A C 2.369 179.936 177.584 -0.029 0.000 1.181 105 A CA 1.697 53.719 52.037 -0.025 0.000 0.623 105 A CB -0.613 18.372 19.000 -0.025 0.000 0.818 105 A HN 0.411 nan 8.150 nan 0.000 0.443 106 A N -0.120 122.682 122.820 -0.029 0.000 1.902 106 A HA -0.070 4.252 4.320 0.004 0.000 0.217 106 A C 2.126 179.666 177.584 -0.074 0.000 1.181 106 A CA 1.520 53.528 52.037 -0.049 0.000 0.623 106 A CB -0.593 18.390 19.000 -0.028 0.000 0.818 106 A HN 0.491 nan 8.150 nan 0.000 0.443 107 I N -0.258 120.280 120.570 -0.054 0.000 2.179 107 I HA -0.279 3.893 4.170 0.004 0.000 0.242 107 I C 2.995 179.149 176.117 0.061 0.000 1.088 107 I CA 1.053 62.302 61.300 -0.085 0.000 1.357 107 I CB -0.341 37.457 38.000 -0.336 0.000 1.051 107 I HN 0.357 nan 8.210 nan 0.000 0.409 108 A N 0.983 123.843 122.820 0.068 0.000 1.883 108 A HA -0.243 4.079 4.320 0.004 0.000 0.217 108 A C 2.312 179.975 177.584 0.132 0.000 1.186 108 A CA 1.865 54.001 52.037 0.164 0.000 0.624 108 A CB -0.463 18.563 19.000 0.043 0.000 0.822 108 A HN 0.365 nan 8.150 nan 0.000 0.444 109 K N -1.145 119.261 120.400 0.011 0.000 2.062 109 K HA -0.041 4.281 4.320 0.004 0.000 0.205 109 K C 2.088 178.618 176.600 -0.117 0.000 1.051 109 K CA 1.596 57.862 56.287 -0.036 0.000 0.941 109 K CB -0.407 32.059 32.500 -0.056 0.000 0.719 109 K HN 0.436 nan 8.250 nan 0.000 0.440 110 T N 0.734 115.142 114.554 -0.244 0.000 2.777 110 T HA -0.059 4.293 4.350 0.004 0.000 0.266 110 T C 1.342 175.681 174.700 -0.602 0.000 1.040 110 T CA 1.268 63.068 62.100 -0.499 0.000 1.141 110 T CB -0.127 68.272 68.868 -0.782 0.000 0.868 110 T HN 0.074 nan 8.240 nan 0.000 0.444 111 F N -1.061 118.730 119.950 -0.266 0.000 2.717 111 F HA 0.324 4.853 4.527 0.003 0.000 0.295 111 F C 0.737 176.079 175.800 -0.764 0.000 1.117 111 F CA -0.412 57.259 58.000 -0.549 0.000 1.361 111 F CB 0.255 38.807 39.000 -0.746 0.000 1.112 111 F HN 0.145 nan 8.300 nan 0.000 0.594 112 Y N -0.780 119.631 120.300 0.185 0.000 2.717 112 Y HA 0.411 4.964 4.550 0.004 0.000 0.250 112 Y C 1.277 177.214 175.900 0.062 0.000 1.149 112 Y CA -1.235 56.958 58.100 0.155 0.000 1.211 112 Y CB -0.264 38.292 38.460 0.160 0.000 1.289 112 Y HN -0.117 nan 8.280 nan 0.000 0.552 113 G N 0.432 109.288 108.800 0.094 0.000 2.272 113 G HA2 0.340 4.302 3.960 0.004 0.000 0.247 113 G HA3 0.340 4.302 3.960 0.004 0.000 0.247 113 G C 1.124 176.054 174.900 0.050 0.000 1.272 113 G CA 0.700 45.826 45.100 0.044 0.000 0.921 113 G HN 0.787 nan 8.290 nan 0.000 0.495 114 G N 1.315 110.141 108.800 0.043 0.000 2.176 114 G HA2 -0.274 3.689 3.960 0.004 0.000 0.253 114 G HA3 -0.274 3.689 3.960 0.004 0.000 0.253 114 G C 0.935 175.868 174.900 0.056 0.000 0.979 114 G CA 0.455 45.578 45.100 0.037 0.000 0.641 114 G HN 0.856 nan 8.290 nan 0.000 0.530 115 L N 0.281 121.558 121.223 0.090 0.000 2.667 115 L HA 0.482 4.825 4.340 0.004 0.000 0.232 115 L C 1.939 178.825 176.870 0.026 0.000 1.138 115 L CA 0.452 55.355 54.840 0.105 0.000 0.921 115 L CB 0.115 42.312 42.059 0.231 0.000 1.180 115 L HN 0.941 nan 8.230 nan 0.000 0.487 116 G N 1.007 109.806 108.800 -0.002 0.000 2.147 116 G HA2 -0.227 3.735 3.960 0.004 0.000 0.244 116 G HA3 -0.227 3.735 3.960 0.004 0.000 0.244 116 G C 0.070 174.902 174.900 -0.114 0.000 1.005 116 G CA -0.324 44.745 45.100 -0.052 0.000 0.713 116 G HN 0.168 nan 8.290 nan 0.000 0.515 117 I N 1.463 121.967 120.570 -0.110 0.000 2.331 117 I HA 0.536 4.708 4.170 0.004 0.000 0.292 117 I C 1.202 177.260 176.117 -0.097 0.000 0.998 117 I CA -0.334 60.858 61.300 -0.180 0.000 1.267 117 I CB 0.717 38.577 38.000 -0.234 0.000 1.386 117 I HN 0.144 nan 8.210 nan 0.000 0.476 118 G N 4.012 112.745 108.800 -0.111 0.000 2.477 118 G HA2 0.281 4.243 3.960 0.004 0.000 0.304 118 G HA3 0.281 4.243 3.960 0.004 0.000 0.304 118 G C 0.485 175.334 174.900 -0.086 0.000 1.175 118 G CA -0.355 44.698 45.100 -0.079 0.000 0.907 118 G HN 0.594 nan 8.290 nan 0.000 0.509 119 D N 0.299 120.657 120.400 -0.070 0.000 2.158 119 D HA -0.150 4.492 4.640 0.004 0.000 0.197 119 D C 1.952 178.176 176.300 -0.128 0.000 0.995 119 D CA 1.638 55.591 54.000 -0.078 0.000 0.846 119 D CB 0.003 40.767 40.800 -0.060 0.000 0.941 119 D HN 0.598 nan 8.370 nan 0.000 0.456 120 D N 0.247 120.567 120.400 -0.133 0.000 2.363 120 D HA -0.112 4.530 4.640 0.004 0.000 0.220 120 D C 0.711 176.858 176.300 -0.255 0.000 0.994 120 D CA 0.448 54.336 54.000 -0.186 0.000 0.890 120 D CB -0.230 40.502 40.800 -0.114 0.000 0.906 120 D HN 0.087 nan 8.370 nan 0.000 0.530 121 D N 0.208 120.495 120.400 -0.188 0.000 2.349 121 D HA 0.037 4.679 4.640 0.004 0.000 0.215 121 D C 0.250 176.479 176.300 -0.119 0.000 1.016 121 D CA 0.106 54.033 54.000 -0.123 0.000 0.870 121 D CB 0.906 41.623 40.800 -0.137 0.000 0.917 121 D HN 0.119 nan 8.370 nan 0.000 0.524 122 V N 1.455 121.234 119.914 -0.225 0.000 2.407 122 V HA 0.269 4.391 4.120 0.004 0.000 0.278 122 V C -0.452 175.521 176.094 -0.202 0.000 1.037 122 V CA -0.538 61.726 62.300 -0.060 0.000 0.900 122 V CB 0.994 32.801 31.823 -0.026 0.000 0.983 122 V HN -0.135 nan 8.190 nan 0.000 0.459 123 F N 3.426 123.543 119.950 0.278 0.000 2.427 123 F HA 0.492 5.021 4.527 0.004 0.000 0.348 123 F C 0.112 176.136 175.800 0.373 0.000 1.125 123 F CA -0.782 57.413 58.000 0.325 0.000 0.989 123 F CB 1.755 41.035 39.000 0.466 0.000 1.165 123 F HN 0.173 nan 8.300 nan 0.000 0.442 124 V N 3.575 123.763 119.914 0.456 0.000 2.488 124 V HA 0.405 4.527 4.120 0.004 0.000 0.277 124 V C 0.190 176.565 176.094 0.470 0.000 1.046 124 V CA -0.262 62.314 62.300 0.461 0.000 0.986 124 V CB 0.954 32.994 31.823 0.361 0.000 0.989 124 V HN 0.862 nan 8.190 nan 0.000 0.475 125 S N 2.374 118.317 115.700 0.406 0.000 2.726 125 S HA 0.451 4.924 4.470 0.004 0.000 0.308 125 S C 0.143 174.938 174.600 0.324 0.000 1.115 125 S CA -0.562 57.790 58.200 0.253 0.000 0.965 125 S CB 1.798 65.045 63.200 0.079 0.000 1.145 125 S HN 0.775 nan 8.310 nan 0.000 0.532 126 D N -0.559 120.003 120.400 0.271 0.000 2.434 126 D HA 0.398 5.040 4.640 0.004 0.000 0.232 126 D C 0.693 177.081 176.300 0.147 0.000 1.166 126 D CA 0.191 54.344 54.000 0.256 0.000 0.830 126 D CB -0.583 40.398 40.800 0.301 0.000 0.960 126 D HN 1.172 nan 8.370 nan 0.000 0.497 127 G N -1.272 107.595 108.800 0.113 0.000 2.375 127 G HA2 0.232 4.195 3.960 0.004 0.000 0.663 127 G HA3 0.232 4.195 3.960 0.004 0.000 0.663 127 G C 0.445 175.339 174.900 -0.010 0.000 1.391 127 G CA -0.263 44.868 45.100 0.052 0.000 0.949 127 G HN 0.299 nan 8.290 nan 0.000 0.646 128 A N 0.476 123.252 122.820 -0.073 0.000 1.930 128 A HA 0.064 4.387 4.320 0.004 0.000 0.217 128 A C 2.211 179.799 177.584 0.008 0.000 1.175 128 A CA 2.385 54.371 52.037 -0.085 0.000 0.627 128 A CB -0.369 18.517 19.000 -0.189 0.000 0.815 128 A HN 0.968 nan 8.150 nan 0.000 0.443 129 K N -0.322 120.098 120.400 0.032 0.000 2.032 129 K HA -0.205 4.117 4.320 0.004 0.000 0.209 129 K C 1.952 178.580 176.600 0.046 0.000 1.048 129 K CA 1.997 58.343 56.287 0.098 0.000 0.927 129 K CB -0.454 32.113 32.500 0.112 0.000 0.712 129 K HN 0.594 nan 8.250 nan 0.000 0.441 130 C N 1.052 120.357 119.300 0.009 0.000 2.440 130 C HA -0.030 4.432 4.460 0.004 0.000 0.278 130 C C 2.173 177.143 174.990 -0.032 0.000 1.295 130 C CA 0.319 59.320 59.018 -0.029 0.000 1.738 130 C CB -0.817 26.887 27.740 -0.060 0.000 1.987 130 C HN 0.534 nan 8.230 nan 0.000 0.492 131 D N 1.155 121.549 120.400 -0.010 0.000 2.117 131 D HA -0.069 4.573 4.640 0.004 0.000 0.197 131 D C 1.910 178.261 176.300 0.085 0.000 0.987 131 D CA 1.038 55.067 54.000 0.049 0.000 0.829 131 D CB -0.361 40.468 40.800 0.048 0.000 0.961 131 D HN 0.455 nan 8.370 nan 0.000 0.460 132 I N 0.463 121.098 120.570 0.108 0.000 2.163 132 I HA -0.282 3.890 4.170 0.004 0.000 0.243 132 I C 2.378 178.576 176.117 0.136 0.000 1.085 132 I CA 1.005 62.415 61.300 0.183 0.000 1.347 132 I CB -0.108 38.040 38.000 0.247 0.000 1.044 132 I HN -0.109 nan 8.210 nan 0.000 0.408 133 S N -0.121 115.620 115.700 0.068 0.000 2.406 133 S HA -0.080 4.392 4.470 0.004 0.000 0.228 133 S C 2.043 176.663 174.600 0.034 0.000 1.020 133 S CA 0.910 59.131 58.200 0.035 0.000 0.965 133 S CB -0.174 63.019 63.200 -0.012 0.000 0.798 133 S HN 0.331 nan 8.310 nan 0.000 0.488 134 R N 0.667 121.185 120.500 0.030 0.000 2.092 134 R HA 0.053 4.395 4.340 0.004 0.000 0.231 134 R C 2.147 178.493 176.300 0.077 0.000 1.119 134 R CA 0.925 57.040 56.100 0.026 0.000 0.970 134 R CB -0.478 29.800 30.300 -0.036 0.000 0.864 134 R HN 0.352 nan 8.270 nan 0.000 0.440 135 L N 0.693 121.972 121.223 0.093 0.000 2.042 135 L HA -0.240 4.103 4.340 0.004 0.000 0.210 135 L C 2.647 179.382 176.870 -0.226 0.000 1.076 135 L CA 1.272 56.012 54.840 -0.166 0.000 0.749 135 L CB -0.406 41.544 42.059 -0.181 0.000 0.893 135 L HN 0.215 nan 8.230 nan 0.000 0.432 136 Q N -0.515 119.335 119.800 0.082 0.000 2.119 136 Q HA -0.138 4.204 4.340 0.004 0.000 0.201 136 Q C 2.442 178.514 176.000 0.120 0.000 0.972 136 Q CA 1.315 57.245 55.803 0.212 0.000 0.847 136 Q CB -0.393 28.463 28.738 0.195 0.000 0.903 136 Q HN 0.397 nan 8.270 nan 0.000 0.433 137 V N 1.560 121.502 119.914 0.047 0.000 2.287 137 V HA -0.302 3.820 4.120 0.004 0.000 0.248 137 V C 2.438 178.542 176.094 0.017 0.000 1.053 137 V CA 2.008 64.323 62.300 0.025 0.000 1.027 137 V CB -0.649 31.174 31.823 -0.000 0.000 0.646 137 V HN 0.393 nan 8.190 nan 0.000 0.447 138 M N -0.760 118.819 119.600 -0.034 0.000 2.080 138 M HA -0.214 4.268 4.480 0.004 0.000 0.260 138 M C 2.119 178.445 176.300 0.043 0.000 1.068 138 M CA 2.277 57.552 55.300 -0.041 0.000 1.109 138 M CB -0.238 32.302 32.600 -0.100 0.000 1.342 138 M HN 0.322 nan 8.290 nan 0.000 0.405 139 F N 0.769 120.801 119.950 0.136 0.000 2.186 139 F HA 0.182 4.712 4.527 0.004 0.000 0.299 139 F C 1.891 177.727 175.800 0.060 0.000 1.090 139 F CA 1.011 59.086 58.000 0.125 0.000 1.307 139 F CB -1.354 37.720 39.000 0.122 0.000 1.019 139 F HN 0.424 nan 8.300 nan 0.000 0.489 140 G N -0.315 108.620 108.800 0.226 0.000 2.698 140 G HA2 -0.225 3.737 3.960 0.004 0.000 0.225 140 G HA3 -0.225 3.737 3.960 0.004 0.000 0.225 140 G C 0.807 175.771 174.900 0.106 0.000 1.345 140 G CA 0.041 45.212 45.100 0.118 0.000 0.871 140 G HN 0.523 nan 8.290 nan 0.000 0.540 141 S N -1.040 114.695 115.700 0.059 0.000 2.489 141 S HA 0.000 4.472 4.470 0.004 0.000 0.228 141 S C 1.383 176.006 174.600 0.039 0.000 0.995 141 S CA 1.456 59.683 58.200 0.045 0.000 0.934 141 S CB -0.116 63.099 63.200 0.025 0.000 0.771 141 S HN 0.711 nan 8.310 nan 0.000 0.522 142 N N 1.326 120.047 118.700 0.035 0.000 2.280 142 N HA 0.197 4.939 4.740 0.004 0.000 0.192 142 N C 0.083 175.603 175.510 0.017 0.000 1.109 142 N CA 0.140 53.202 53.050 0.019 0.000 0.855 142 N CB 0.872 39.361 38.487 0.002 0.000 0.974 142 N HN 0.488 nan 8.380 nan 0.000 0.482 143 V N -1.073 118.860 119.914 0.031 0.000 2.743 143 V HA 0.553 4.675 4.120 0.004 0.000 0.301 143 V C 0.554 176.650 176.094 0.004 0.000 1.057 143 V CA -0.901 61.400 62.300 0.001 0.000 1.006 143 V CB 1.259 33.061 31.823 -0.035 0.000 1.024 143 V HN 0.107 nan 8.190 nan 0.000 0.473 144 T N 2.059 116.604 114.554 -0.015 0.000 2.902 144 T HA 0.785 5.138 4.350 0.004 0.000 0.283 144 T C -0.256 174.439 174.700 -0.008 0.000 1.009 144 T CA -0.487 61.614 62.100 0.003 0.000 1.051 144 T CB 1.538 70.410 68.868 0.006 0.000 0.999 144 T HN 1.275 nan 8.240 nan 0.000 0.474 145 I N -0.885 119.703 120.570 0.029 0.000 2.740 145 I HA 0.915 5.087 4.170 0.004 0.000 0.303 145 I C -0.651 175.495 176.117 0.048 0.000 1.044 145 I CA -1.656 59.682 61.300 0.062 0.000 1.064 145 I CB 1.850 39.980 38.000 0.215 0.000 1.249 145 I HN 0.886 nan 8.210 nan 0.000 0.433 146 A N 4.582 127.444 122.820 0.069 0.000 2.350 146 A HA 0.875 5.197 4.320 0.004 0.000 0.324 146 A C -0.541 177.098 177.584 0.092 0.000 1.118 146 A CA -0.469 51.600 52.037 0.053 0.000 0.783 146 A CB 1.615 20.662 19.000 0.079 0.000 1.236 146 A HN 1.300 nan 8.150 nan 0.000 0.457 147 V N -0.087 119.833 119.914 0.009 0.000 3.007 147 V HA 0.609 4.732 4.120 0.004 0.000 0.311 147 V C -0.500 175.603 176.094 0.016 0.000 1.120 147 V CA -1.025 61.298 62.300 0.039 0.000 0.980 147 V CB 1.185 33.005 31.823 -0.003 0.000 1.033 147 V HN 0.955 nan 8.190 nan 0.000 0.429 148 Q N 1.296 121.097 119.800 0.003 0.000 2.395 148 Q HA 0.348 4.690 4.340 0.004 0.000 0.271 148 Q C -0.898 175.117 176.000 0.025 0.000 1.026 148 Q CA 0.561 56.332 55.803 -0.053 0.000 0.900 148 Q CB 0.544 29.162 28.738 -0.200 0.000 1.266 148 Q HN 0.870 nan 8.270 nan 0.000 0.430 149 D N 2.550 122.973 120.400 0.039 0.000 2.389 149 D HA 0.294 4.936 4.640 0.004 0.000 0.256 149 D C -2.629 173.695 176.300 0.040 0.000 1.239 149 D CA -2.030 52.045 54.000 0.126 0.000 0.925 149 D CB 1.193 42.141 40.800 0.245 0.000 1.145 149 D HN 0.145 nan 8.370 nan 0.000 0.542 150 P HA 0.384 nan 4.420 nan 0.000 0.278 150 P C -0.894 176.357 177.300 -0.083 0.000 1.258 150 P CA -0.449 62.647 63.100 -0.006 0.000 0.811 150 P CB 1.457 33.104 31.700 -0.087 0.000 1.063 151 S N -0.491 115.233 115.700 0.040 0.000 2.588 151 S HA 0.295 4.767 4.470 0.004 0.000 0.269 151 S C -1.005 173.694 174.600 0.164 0.000 1.157 151 S CA -0.812 57.414 58.200 0.044 0.000 0.824 151 S CB 0.224 63.522 63.200 0.164 0.000 1.126 151 S HN 0.397 nan 8.310 nan 0.000 0.464 152 Y N 4.060 124.315 120.300 -0.076 0.000 2.916 152 Y HA 0.160 4.712 4.550 0.004 0.000 0.344 152 Y C -1.417 174.300 175.900 -0.305 0.000 1.282 152 Y CA -0.892 57.132 58.100 -0.128 0.000 1.604 152 Y CB 0.454 38.700 38.460 -0.356 0.000 1.207 152 Y HN 0.512 nan 8.280 nan 0.000 0.561 153 P HA -0.150 nan 4.420 nan 0.000 0.225 153 P C 0.943 178.013 177.300 -0.382 0.000 1.148 153 P CA 1.679 64.537 63.100 -0.404 0.000 0.779 153 P CB -0.050 31.346 31.700 -0.508 0.000 0.780 154 A N -0.550 121.864 122.820 -0.677 0.000 1.972 154 A HA -0.204 4.118 4.320 0.004 0.000 0.219 154 A C 1.993 179.401 177.584 -0.294 0.000 1.169 154 A CA 1.183 52.960 52.037 -0.433 0.000 0.635 154 A CB -1.592 17.125 19.000 -0.472 0.000 0.810 154 A HN 0.070 nan 8.150 nan 0.000 0.446 155 Y N -0.200 119.925 120.300 -0.293 0.000 2.114 155 Y HA -0.155 4.398 4.550 0.004 0.000 0.284 155 Y C 2.617 178.256 175.900 -0.435 0.000 1.143 155 Y CA 0.784 58.558 58.100 -0.545 0.000 1.135 155 Y CB -1.395 36.669 38.460 -0.658 0.000 0.980 155 Y HN 0.072 nan 8.280 nan 0.000 0.499 156 V N 0.417 120.252 119.914 -0.132 0.000 2.295 156 V HA -0.258 3.864 4.120 0.004 0.000 0.246 156 V C 1.941 177.927 176.094 -0.181 0.000 1.049 156 V CA 2.237 64.465 62.300 -0.121 0.000 1.024 156 V CB -0.633 31.197 31.823 0.012 0.000 0.648 156 V HN 0.289 nan 8.190 nan 0.000 0.447 157 D N 0.289 120.592 120.400 -0.161 0.000 2.117 157 D HA -0.131 4.511 4.640 0.004 0.000 0.197 157 D C 2.437 178.629 176.300 -0.179 0.000 0.987 157 D CA 1.745 55.639 54.000 -0.176 0.000 0.829 157 D CB -0.349 40.390 40.800 -0.102 0.000 0.961 157 D HN 0.584 nan 8.370 nan 0.000 0.460 158 S N -0.442 115.163 115.700 -0.158 0.000 2.382 158 S HA -0.153 4.320 4.470 0.004 0.000 0.228 158 S C 2.094 176.643 174.600 -0.084 0.000 1.027 158 S CA 1.473 59.605 58.200 -0.113 0.000 0.991 158 S CB -0.381 62.770 63.200 -0.081 0.000 0.823 158 S HN 0.120 nan 8.310 nan 0.000 0.469 159 S N 0.949 116.587 115.700 -0.104 0.000 2.359 159 S HA -0.084 4.388 4.470 0.004 0.000 0.224 159 S C 1.859 176.400 174.600 -0.097 0.000 1.035 159 S CA 1.475 59.638 58.200 -0.062 0.000 1.018 159 S CB -0.752 62.406 63.200 -0.070 0.000 0.876 159 S HN 0.462 nan 8.310 nan 0.000 0.448 160 V N 2.057 121.849 119.914 -0.204 0.000 2.295 160 V HA -0.163 3.959 4.120 0.004 0.000 0.246 160 V C 2.286 178.301 176.094 -0.132 0.000 1.049 160 V CA 2.030 64.182 62.300 -0.247 0.000 1.024 160 V CB -0.695 30.825 31.823 -0.506 0.000 0.648 160 V HN 0.511 nan 8.190 nan 0.000 0.447 161 I N -0.600 119.898 120.570 -0.119 0.000 2.208 161 I HA -0.274 3.898 4.170 0.004 0.000 0.245 161 I C 2.347 178.441 176.117 -0.039 0.000 1.097 161 I CA 1.433 62.690 61.300 -0.073 0.000 1.363 161 I CB -0.312 37.642 38.000 -0.078 0.000 1.051 161 I HN 0.272 nan 8.210 nan 0.000 0.413 162 M N -0.072 119.513 119.600 -0.025 0.000 2.619 162 M HA 0.095 4.577 4.480 0.004 0.000 0.251 162 M C 1.592 177.899 176.300 0.011 0.000 1.106 162 M CA 0.909 56.213 55.300 0.007 0.000 1.086 162 M CB -1.035 31.590 32.600 0.042 0.000 1.465 162 M HN 0.478 nan 8.290 nan 0.000 0.506 163 G N 0.434 109.232 108.800 -0.004 0.000 2.131 163 G HA2 -0.267 3.695 3.960 0.004 0.000 0.223 163 G HA3 -0.267 3.695 3.960 0.004 0.000 0.223 163 G C 0.699 175.609 174.900 0.017 0.000 0.990 163 G CA 0.317 45.420 45.100 0.006 0.000 0.671 163 G HN 0.505 nan 8.290 nan 0.000 0.521 164 Q N 0.076 119.886 119.800 0.017 0.000 2.403 164 Q HA 0.202 4.544 4.340 0.004 0.000 0.203 164 Q C 1.433 177.452 176.000 0.032 0.000 0.932 164 Q CA 1.131 56.952 55.803 0.030 0.000 0.945 164 Q CB 0.424 29.189 28.738 0.045 0.000 1.045 164 Q HN 0.759 nan 8.270 nan 0.000 0.511 165 T N -3.891 110.679 114.554 0.027 0.000 2.907 165 T HA 0.685 5.037 4.350 0.004 0.000 0.290 165 T C 0.434 175.187 174.700 0.088 0.000 1.066 165 T CA -0.496 61.641 62.100 0.062 0.000 1.012 165 T CB 1.903 70.800 68.868 0.049 0.000 1.184 165 T HN 0.079 nan 8.240 nan 0.000 0.522 166 G N 0.148 109.026 108.800 0.131 0.000 2.509 166 G HA2 0.510 4.472 3.960 0.004 0.000 0.269 166 G HA3 0.510 4.472 3.960 0.004 0.000 0.269 166 G C -0.374 174.654 174.900 0.213 0.000 1.416 166 G CA -0.696 44.484 45.100 0.134 0.000 1.052 166 G HN 0.777 nan 8.290 nan 0.000 0.542 167 Q N -1.012 118.898 119.800 0.182 0.000 2.443 167 Q HA 0.174 4.516 4.340 0.004 0.000 0.232 167 Q C -0.786 175.368 176.000 0.257 0.000 1.026 167 Q CA -0.432 55.508 55.803 0.229 0.000 0.924 167 Q CB 1.274 30.093 28.738 0.134 0.000 1.256 167 Q HN 0.328 nan 8.270 nan 0.000 0.519 168 F N 2.374 122.350 119.950 0.043 0.000 2.495 168 F HA 0.040 4.570 4.527 0.004 0.000 0.365 168 F C 0.493 176.203 175.800 -0.151 0.000 1.090 168 F CA -0.202 57.640 58.000 -0.263 0.000 1.235 168 F CB 0.448 39.171 39.000 -0.462 0.000 1.119 168 F HN 0.329 nan 8.300 nan 0.000 0.562 169 N N 3.694 121.997 118.700 -0.662 0.000 2.457 169 N HA 0.075 4.817 4.740 0.004 0.000 0.250 169 N C 0.661 175.785 175.510 -0.644 0.000 0.982 169 N CA 0.150 52.926 53.050 -0.458 0.000 0.941 169 N CB 1.349 39.645 38.487 -0.318 0.000 1.120 169 N HN 0.772 nan 8.380 nan 0.000 0.505 170 T N 0.043 114.417 114.554 -0.299 0.000 3.055 170 T HA -0.024 4.328 4.350 0.004 0.000 0.265 170 T C 0.861 175.469 174.700 -0.153 0.000 1.111 170 T CA 0.670 62.671 62.100 -0.165 0.000 1.118 170 T CB 0.125 69.005 68.868 0.020 0.000 0.909 170 T HN 0.274 nan 8.240 nan 0.000 0.501 171 D N 1.926 122.231 120.400 -0.159 0.000 2.097 171 D HA -0.071 4.572 4.640 0.004 0.000 0.195 171 D C 2.162 178.376 176.300 -0.145 0.000 0.989 171 D CA 1.701 55.629 54.000 -0.120 0.000 0.827 171 D CB -0.175 40.565 40.800 -0.101 0.000 0.966 171 D HN 0.568 nan 8.370 nan 0.000 0.456 172 V N -3.045 116.734 119.914 -0.224 0.000 3.578 172 V HA 0.190 4.312 4.120 0.004 0.000 0.290 172 V C 0.118 176.017 176.094 -0.326 0.000 1.376 172 V CA -0.260 61.900 62.300 -0.234 0.000 1.083 172 V CB 0.240 31.931 31.823 -0.221 0.000 0.911 172 V HN -0.038 nan 8.190 nan 0.000 0.433 173 Q N 0.581 120.119 119.800 -0.437 0.000 2.468 173 Q HA -0.196 4.146 4.340 0.004 0.000 0.289 173 Q C -0.265 175.339 176.000 -0.660 0.000 1.299 173 Q CA 1.246 56.759 55.803 -0.483 0.000 0.838 173 Q CB -1.594 27.097 28.738 -0.078 0.000 1.195 173 Q HN 0.875 nan 8.270 nan 0.000 0.456 174 K N -0.127 119.681 120.400 -0.986 0.000 2.464 174 K HA 0.476 4.799 4.320 0.004 0.000 0.253 174 K C -0.811 175.493 176.600 -0.494 0.000 0.933 174 K CA -0.762 55.131 56.287 -0.657 0.000 0.801 174 K CB 1.249 33.357 32.500 -0.653 0.000 1.271 174 K HN -0.073 nan 8.250 nan 0.000 0.430 175 Y N 0.483 120.904 120.300 0.203 0.000 2.359 175 Y HA 0.151 4.703 4.550 0.004 0.000 0.330 175 Y C 1.423 177.429 175.900 0.176 0.000 1.143 175 Y CA 0.254 58.496 58.100 0.237 0.000 1.318 175 Y CB 0.672 39.319 38.460 0.313 0.000 1.234 175 Y HN 0.714 nan 8.280 nan 0.000 0.522 176 G N 2.143 111.088 108.800 0.242 0.000 2.414 176 G HA2 0.074 4.036 3.960 0.004 0.000 0.236 176 G HA3 0.074 4.036 3.960 0.004 0.000 0.236 176 G C 0.468 175.472 174.900 0.172 0.000 1.293 176 G CA 0.270 45.465 45.100 0.158 0.000 0.869 176 G HN 0.953 nan 8.290 nan 0.000 0.556 177 N N -1.207 117.573 118.700 0.133 0.000 2.984 177 N HA -0.199 4.543 4.740 0.004 0.000 0.227 177 N C 0.134 175.703 175.510 0.099 0.000 0.903 177 N CA 1.118 54.228 53.050 0.101 0.000 0.995 177 N CB -1.434 37.102 38.487 0.081 0.000 1.065 177 N HN 0.554 nan 8.380 nan 0.000 0.585 178 I N 1.081 121.734 120.570 0.140 0.000 2.365 178 I HA 0.172 4.345 4.170 0.004 0.000 0.291 178 I C 0.604 176.767 176.117 0.076 0.000 1.004 178 I CA -0.585 60.740 61.300 0.041 0.000 1.311 178 I CB 1.392 39.329 38.000 -0.104 0.000 1.401 178 I HN 0.098 nan 8.210 nan 0.000 0.491 179 E N 6.021 126.232 120.200 0.018 0.000 2.052 179 E HA 0.175 4.528 4.350 0.004 0.000 0.283 179 E C -1.565 175.056 176.600 0.035 0.000 1.071 179 E CA -0.212 56.235 56.400 0.079 0.000 0.851 179 E CB 0.221 29.965 29.700 0.074 0.000 1.066 179 E HN 0.212 nan 8.360 nan 0.000 0.396 180 Y N 4.633 124.965 120.300 0.054 0.000 2.425 180 Y HA 0.230 4.782 4.550 0.004 0.000 0.347 180 Y C 0.223 176.132 175.900 0.014 0.000 0.976 180 Y CA -0.455 57.673 58.100 0.046 0.000 1.190 180 Y CB 0.759 39.246 38.460 0.045 0.000 1.136 180 Y HN 0.392 nan 8.280 nan 0.000 0.517 181 M N 4.725 124.387 119.600 0.104 0.000 2.094 181 M HA 0.299 4.781 4.480 0.004 0.000 0.348 181 M C 0.118 176.419 176.300 0.002 0.000 1.267 181 M CA -0.060 55.249 55.300 0.015 0.000 1.125 181 M CB 0.508 33.074 32.600 -0.057 0.000 1.527 181 M HN 0.515 nan 8.290 nan 0.000 0.447 182 R N 1.950 122.452 120.500 0.002 0.000 2.449 182 R HA 0.242 4.584 4.340 0.004 0.000 0.296 182 R C -1.251 175.013 176.300 -0.061 0.000 1.047 182 R CA 0.096 56.191 56.100 -0.008 0.000 1.018 182 R CB 0.436 30.733 30.300 -0.005 0.000 0.962 182 R HN 0.755 nan 8.270 nan 0.000 0.428 183 C N 3.793 123.057 119.300 -0.060 0.000 2.301 183 C HA 0.488 4.951 4.460 0.004 0.000 0.323 183 C C 0.197 175.096 174.990 -0.150 0.000 1.265 183 C CA -0.580 58.390 59.018 -0.079 0.000 1.503 183 C CB 0.655 28.378 27.740 -0.028 0.000 2.195 183 C HN 0.880 nan 8.230 nan 0.000 0.477 184 T N 0.556 114.859 114.554 -0.419 0.000 2.883 184 T HA 0.511 4.864 4.350 0.004 0.000 0.296 184 T C -2.469 171.465 174.700 -1.277 0.000 1.117 184 T CA -1.544 60.185 62.100 -0.619 0.000 1.006 184 T CB 1.890 70.585 68.868 -0.287 0.000 1.191 184 T HN 0.125 nan 8.240 nan 0.000 0.508 185 P HA -0.048 nan 4.420 nan 0.000 0.216 185 P C 0.973 177.996 177.300 -0.462 0.000 1.150 185 P CA 1.104 63.630 63.100 -0.956 0.000 0.837 185 P CB 0.042 31.485 31.700 -0.427 0.000 0.786 186 E N -0.734 119.283 120.200 -0.305 0.000 2.347 186 E HA -0.109 4.243 4.350 0.004 0.000 0.196 186 E C 1.003 177.519 176.600 -0.140 0.000 1.008 186 E CA 0.872 57.179 56.400 -0.155 0.000 0.852 186 E CB -0.819 28.824 29.700 -0.095 0.000 0.783 186 E HN 0.461 nan 8.360 nan 0.000 0.505 187 N N -1.189 117.386 118.700 -0.207 0.000 2.234 187 N HA 0.133 4.875 4.740 0.004 0.000 0.227 187 N C 0.727 176.186 175.510 -0.084 0.000 1.151 187 N CA 0.368 53.352 53.050 -0.111 0.000 0.865 187 N CB 0.576 39.017 38.487 -0.075 0.000 1.066 187 N HN 0.033 nan 8.380 nan 0.000 0.515 188 G N 0.246 108.936 108.800 -0.184 0.000 2.198 188 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 188 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 188 G C 0.052 175.014 174.900 0.103 0.000 1.025 188 G CA 0.032 45.111 45.100 -0.036 0.000 0.769 188 G HN 0.365 nan 8.290 nan 0.000 0.507 189 F N -3.338 116.597 119.950 -0.026 0.000 3.093 189 F HA -0.160 4.369 4.527 0.004 0.000 0.287 189 F C 0.525 176.363 175.800 0.063 0.000 0.882 189 F CA 1.349 59.311 58.000 -0.064 0.000 1.063 189 F CB -2.012 36.901 39.000 -0.144 0.000 1.097 189 F HN 0.604 nan 8.300 nan 0.000 0.604 190 F N 1.413 121.393 119.950 0.049 0.000 2.547 190 F HA 0.697 5.227 4.527 0.004 0.000 0.316 190 F C -2.567 173.249 175.800 0.027 0.000 1.121 190 F CA -2.983 55.071 58.000 0.090 0.000 0.911 190 F CB 1.627 40.686 39.000 0.098 0.000 1.179 190 F HN -0.348 nan 8.300 nan 0.000 0.443 191 P HA -0.000 nan 4.420 nan 0.000 0.266 191 P C -1.000 176.128 177.300 -0.287 0.000 1.195 191 P CA 0.136 62.983 63.100 -0.421 0.000 0.768 191 P CB 0.489 31.873 31.700 -0.528 0.000 0.838 192 D N 3.068 123.381 120.400 -0.145 0.000 2.416 192 D HA 0.028 4.671 4.640 0.004 0.000 0.240 192 D C 1.073 177.287 176.300 -0.142 0.000 1.250 192 D CA 0.203 54.155 54.000 -0.080 0.000 0.967 192 D CB -0.056 40.720 40.800 -0.041 0.000 1.059 192 D HN 0.253 nan 8.370 nan 0.000 0.512 193 L N 2.570 123.674 121.223 -0.198 0.000 2.131 193 L HA -0.182 4.160 4.340 0.004 0.000 0.210 193 L C 2.471 179.255 176.870 -0.143 0.000 1.092 193 L CA 1.088 55.701 54.840 -0.379 0.000 0.759 193 L CB -0.442 41.302 42.059 -0.525 0.000 0.903 193 L HN 0.387 nan 8.230 nan 0.000 0.435 194 S N -1.204 114.484 115.700 -0.019 0.000 2.469 194 S HA -0.165 4.307 4.470 0.004 0.000 0.238 194 S C 1.800 176.429 174.600 0.048 0.000 0.998 194 S CA 1.410 59.641 58.200 0.052 0.000 0.957 194 S CB -0.696 62.529 63.200 0.042 0.000 0.764 194 S HN 0.588 nan 8.310 nan 0.000 0.514 195 T N -1.259 113.301 114.554 0.009 0.000 3.069 195 T HA 0.380 4.732 4.350 0.004 0.000 0.252 195 T C 0.253 174.969 174.700 0.028 0.000 1.053 195 T CA -0.303 61.807 62.100 0.016 0.000 0.964 195 T CB -0.127 68.739 68.868 -0.004 0.000 1.005 195 T HN 0.150 nan 8.240 nan 0.000 0.532 196 V N 2.319 122.251 119.914 0.030 0.000 2.406 196 V HA 0.649 4.772 4.120 0.004 0.000 0.272 196 V C 1.265 177.487 176.094 0.214 0.000 1.043 196 V CA -0.920 61.423 62.300 0.072 0.000 0.915 196 V CB 0.765 32.541 31.823 -0.079 0.000 0.988 196 V HN 0.564 nan 8.190 nan 0.000 0.466 197 G N 4.004 112.894 108.800 0.150 0.000 2.594 197 G HA2 0.230 4.192 3.960 0.004 0.000 0.243 197 G HA3 0.230 4.192 3.960 0.004 0.000 0.243 197 G C 0.085 175.070 174.900 0.142 0.000 1.229 197 G CA -0.420 44.756 45.100 0.127 0.000 0.843 197 G HN 0.636 nan 8.290 nan 0.000 0.578 198 R N -0.029 120.502 120.500 0.052 0.000 2.491 198 R HA 0.297 4.639 4.340 0.004 0.000 0.283 198 R C 0.169 176.466 176.300 -0.005 0.000 1.072 198 R CA 0.427 56.510 56.100 -0.028 0.000 1.048 198 R CB 0.299 30.547 30.300 -0.087 0.000 0.983 198 R HN 0.706 nan 8.270 nan 0.000 0.450 199 T N -0.947 113.595 114.554 -0.021 0.000 2.838 199 T HA 0.250 4.603 4.350 0.004 0.000 0.292 199 T C 0.400 175.056 174.700 -0.073 0.000 1.113 199 T CA -0.943 61.143 62.100 -0.025 0.000 1.008 199 T CB 1.563 70.433 68.868 0.004 0.000 1.259 199 T HN 0.428 nan 8.240 nan 0.000 0.520 200 D N -0.073 120.274 120.400 -0.089 0.000 2.120 200 D HA 0.099 4.741 4.640 0.004 0.000 0.202 200 D C 0.632 176.798 176.300 -0.222 0.000 0.972 200 D CA 1.135 55.053 54.000 -0.137 0.000 0.837 200 D CB 0.198 40.919 40.800 -0.133 0.000 0.989 200 D HN 0.399 nan 8.370 nan 0.000 0.469 201 I N 0.990 121.407 120.570 -0.256 0.000 2.530 201 I HA 0.367 4.539 4.170 0.004 0.000 0.297 201 I C -0.089 175.874 176.117 -0.256 0.000 1.011 201 I CA -0.769 60.287 61.300 -0.406 0.000 1.107 201 I CB 2.051 39.664 38.000 -0.645 0.000 1.285 201 I HN -0.205 nan 8.210 nan 0.000 0.436 202 I N 4.968 125.369 120.570 -0.283 0.000 2.439 202 I HA 0.304 4.477 4.170 0.004 0.000 0.283 202 I C -0.818 175.160 176.117 -0.230 0.000 1.023 202 I CA -0.390 60.840 61.300 -0.117 0.000 1.100 202 I CB 1.215 39.233 38.000 0.030 0.000 1.238 202 I HN 0.224 nan 8.210 nan 0.000 0.445 203 F N 6.397 126.285 119.950 -0.103 0.000 2.445 203 F HA 0.350 4.879 4.527 0.004 0.000 0.359 203 F C -0.194 175.516 175.800 -0.149 0.000 1.101 203 F CA -0.058 57.781 58.000 -0.269 0.000 1.177 203 F CB 0.557 39.198 39.000 -0.598 0.000 1.110 203 F HN 0.279 nan 8.300 nan 0.000 0.522 204 F N 4.500 124.377 119.950 -0.122 0.000 2.579 204 F HA 0.446 4.975 4.527 0.003 0.000 0.325 204 F C -0.981 174.705 175.800 -0.189 0.000 1.162 204 F CA -1.136 56.819 58.000 -0.075 0.000 0.946 204 F CB 0.883 39.903 39.000 0.033 0.000 1.211 204 F HN 0.476 nan 8.300 nan 0.000 0.447 205 C N 5.012 124.016 119.300 -0.494 0.000 2.303 205 C HA 0.851 5.313 4.460 0.004 0.000 0.326 205 C C -0.603 174.132 174.990 -0.424 0.000 1.285 205 C CA -0.071 58.739 59.018 -0.346 0.000 1.675 205 C CB -0.051 27.644 27.740 -0.074 0.000 2.289 205 C HN 0.823 nan 8.230 nan 0.000 0.512 206 S N 6.778 122.275 115.700 -0.338 0.000 2.649 206 S HA 0.569 5.042 4.470 0.004 0.000 0.274 206 S C -3.023 171.573 174.600 -0.007 0.000 1.176 206 S CA -0.618 57.525 58.200 -0.096 0.000 0.988 206 S CB 1.574 64.902 63.200 0.214 0.000 1.071 206 S HN 0.669 nan 8.310 nan 0.000 0.478 207 P HA 0.090 nan 4.420 nan 0.000 0.266 207 P C -0.565 176.684 177.300 -0.085 0.000 1.195 207 P CA -0.106 63.001 63.100 0.011 0.000 0.768 207 P CB 0.328 32.056 31.700 0.046 0.000 0.838 208 N N 3.071 121.651 118.700 -0.200 0.000 2.530 208 N HA 0.020 4.762 4.740 0.004 0.000 0.273 208 N C -0.532 174.740 175.510 -0.396 0.000 1.173 208 N CA -0.130 52.736 53.050 -0.306 0.000 0.967 208 N CB 0.264 38.513 38.487 -0.396 0.000 1.109 208 N HN 0.267 nan 8.380 nan 0.000 0.453 209 N N 3.597 122.070 118.700 -0.378 0.000 2.424 209 N HA 0.326 5.068 4.740 0.004 0.000 0.271 209 N C -2.082 173.031 175.510 -0.661 0.000 0.985 209 N CA -2.142 50.566 53.050 -0.571 0.000 0.921 209 N CB 1.626 39.896 38.487 -0.363 0.000 1.149 209 N HN 0.399 nan 8.380 nan 0.000 0.492 210 P HA 0.081 nan 4.420 nan 0.000 0.252 210 P C 0.778 177.281 177.300 -1.329 0.000 1.218 210 P CA 0.478 62.699 63.100 -1.465 0.000 0.807 210 P CB 0.228 30.652 31.700 -2.128 0.000 1.072 211 T N -4.371 109.354 114.554 -1.381 0.000 3.023 211 T HA 0.175 4.527 4.350 0.004 0.000 0.266 211 T C 1.747 175.968 174.700 -0.799 0.000 1.093 211 T CA 1.179 62.375 62.100 -1.506 0.000 1.129 211 T CB -1.233 66.766 68.868 -1.448 0.000 0.899 211 T HN 0.190 nan 8.240 nan 0.000 0.491 212 G N 1.444 109.903 108.800 -0.568 0.000 2.184 212 G HA2 -0.120 3.843 3.960 0.004 0.000 0.264 212 G HA3 -0.120 3.843 3.960 0.004 0.000 0.264 212 G C 0.320 175.053 174.900 -0.278 0.000 0.975 212 G CA 0.072 44.964 45.100 -0.346 0.000 0.642 212 G HN 1.302 nan 8.290 nan 0.000 0.536 213 A N 0.127 122.739 122.820 -0.345 0.000 2.454 213 A HA 0.760 5.082 4.320 0.004 0.000 0.260 213 A C 0.719 178.268 177.584 -0.057 0.000 1.106 213 A CA 1.051 52.981 52.037 -0.179 0.000 0.780 213 A CB 0.537 19.451 19.000 -0.144 0.000 1.044 213 A HN 2.048 nan 8.150 nan 0.000 0.498 214 A N 2.632 125.465 122.820 0.022 0.000 2.276 214 A HA 0.678 5.000 4.320 0.004 0.000 0.316 214 A C 0.591 178.255 177.584 0.135 0.000 1.229 214 A CA 0.067 52.158 52.037 0.089 0.000 0.851 214 A CB 0.361 19.413 19.000 0.086 0.000 1.165 214 A HN 2.030 nan 8.150 nan 0.000 0.513 215 A N 2.585 125.539 122.820 0.224 0.000 2.462 215 A HA 0.536 4.859 4.320 0.004 0.000 0.243 215 A C 1.041 178.657 177.584 0.054 0.000 1.076 215 A CA 0.485 52.625 52.037 0.173 0.000 0.773 215 A CB -0.333 18.867 19.000 0.333 0.000 1.010 215 A HN 1.479 nan 8.150 nan 0.000 0.493 216 T N -0.175 114.342 114.554 -0.062 0.000 2.788 216 T HA 0.267 4.620 4.350 0.004 0.000 0.287 216 T C 1.254 175.904 174.700 -0.083 0.000 1.007 216 T CA 0.025 62.089 62.100 -0.060 0.000 1.005 216 T CB 0.623 69.441 68.868 -0.084 0.000 1.012 216 T HN 0.713 nan 8.240 nan 0.000 0.530 217 R N 0.236 120.704 120.500 -0.055 0.000 2.091 217 R HA -0.151 4.191 4.340 0.004 0.000 0.238 217 R C 2.035 178.280 176.300 -0.092 0.000 1.136 217 R CA 1.915 57.980 56.100 -0.058 0.000 0.959 217 R CB -0.352 29.928 30.300 -0.033 0.000 0.856 217 R HN 0.762 nan 8.270 nan 0.000 0.437 218 E N 0.384 120.521 120.200 -0.106 0.000 2.072 218 E HA -0.180 4.173 4.350 0.004 0.000 0.191 218 E C 2.060 178.538 176.600 -0.203 0.000 0.985 218 E CA 1.386 57.714 56.400 -0.121 0.000 0.801 218 E CB -0.108 29.531 29.700 -0.102 0.000 0.750 218 E HN 0.467 nan 8.360 nan 0.000 0.452 219 Q N -0.008 119.582 119.800 -0.350 0.000 2.046 219 Q HA -0.041 4.302 4.340 0.004 0.000 0.200 219 Q C 2.248 177.981 176.000 -0.445 0.000 0.975 219 Q CA 0.979 56.349 55.803 -0.723 0.000 0.836 219 Q CB -0.149 27.772 28.738 -1.361 0.000 0.896 219 Q HN 0.266 nan 8.270 nan 0.000 0.428 220 L N 0.079 121.141 121.223 -0.268 0.000 2.131 220 L HA -0.178 4.165 4.340 0.004 0.000 0.210 220 L C 2.344 179.141 176.870 -0.122 0.000 1.092 220 L CA 1.082 55.824 54.840 -0.163 0.000 0.759 220 L CB -0.628 41.354 42.059 -0.129 0.000 0.903 220 L HN 0.290 nan 8.230 nan 0.000 0.435 221 T N -0.855 113.637 114.554 -0.105 0.000 2.708 221 T HA -0.241 4.111 4.350 0.004 0.000 0.266 221 T C 1.893 176.576 174.700 -0.029 0.000 1.037 221 T CA 1.328 63.391 62.100 -0.062 0.000 1.146 221 T CB -0.178 68.659 68.868 -0.052 0.000 0.865 221 T HN 0.391 nan 8.240 nan 0.000 0.435 222 Q N 0.101 119.884 119.800 -0.029 0.000 2.096 222 Q HA -0.092 4.250 4.340 0.004 0.000 0.204 222 Q C 2.375 178.432 176.000 0.094 0.000 0.982 222 Q CA 1.130 56.958 55.803 0.041 0.000 0.850 222 Q CB -0.388 28.388 28.738 0.062 0.000 0.901 222 Q HN 0.326 nan 8.270 nan 0.000 0.422 223 L N 0.177 121.442 121.223 0.070 0.000 2.012 223 L HA -0.173 4.169 4.340 0.004 0.000 0.210 223 L C 2.151 179.057 176.870 0.061 0.000 1.073 223 L CA 1.481 56.339 54.840 0.030 0.000 0.748 223 L CB -0.472 41.495 42.059 -0.153 0.000 0.891 223 L HN -0.011 nan 8.230 nan 0.000 0.431 224 V N -0.351 119.562 119.914 -0.002 0.000 2.343 224 V HA -0.277 3.845 4.120 0.004 0.000 0.247 224 V C 2.487 178.599 176.094 0.030 0.000 1.051 224 V CA 2.018 64.314 62.300 -0.007 0.000 1.036 224 V CB -0.650 31.148 31.823 -0.042 0.000 0.654 224 V HN 0.504 nan 8.190 nan 0.000 0.451 225 E N -0.609 119.622 120.200 0.050 0.000 2.077 225 E HA -0.235 4.117 4.350 0.004 0.000 0.193 225 E C 2.038 178.692 176.600 0.090 0.000 0.989 225 E CA 1.535 57.968 56.400 0.055 0.000 0.800 225 E CB -0.241 29.492 29.700 0.054 0.000 0.746 225 E HN 0.628 nan 8.360 nan 0.000 0.452 226 F N 1.640 121.576 119.950 -0.023 0.000 2.095 226 F HA -0.224 4.305 4.527 0.004 0.000 0.298 226 F C 2.242 178.020 175.800 -0.036 0.000 1.104 226 F CA 1.634 59.620 58.000 -0.023 0.000 1.232 226 F CB -0.347 38.641 39.000 -0.020 0.000 0.987 226 F HN -0.054 nan 8.300 nan 0.000 0.475 227 A N 0.074 122.908 122.820 0.022 0.000 1.902 227 A HA -0.234 4.088 4.320 0.004 0.000 0.217 227 A C 2.315 179.819 177.584 -0.133 0.000 1.181 227 A CA 1.899 53.876 52.037 -0.101 0.000 0.623 227 A CB -0.873 18.119 19.000 -0.013 0.000 0.818 227 A HN 0.495 nan 8.150 nan 0.000 0.443 228 K N 0.254 120.608 120.400 -0.076 0.000 2.057 228 K HA -0.210 4.113 4.320 0.004 0.000 0.207 228 K C 2.149 178.695 176.600 -0.091 0.000 1.049 228 K CA 1.859 58.106 56.287 -0.066 0.000 0.931 228 K CB -0.170 32.310 32.500 -0.033 0.000 0.714 228 K HN 0.580 nan 8.250 nan 0.000 0.440 229 K N -0.292 120.041 120.400 -0.112 0.000 2.155 229 K HA -0.056 4.267 4.320 0.004 0.000 0.203 229 K C 1.356 177.852 176.600 -0.174 0.000 1.052 229 K CA 1.644 57.861 56.287 -0.118 0.000 0.948 229 K CB 0.007 32.453 32.500 -0.090 0.000 0.728 229 K HN 0.004 nan 8.250 nan 0.000 0.448 230 N N 0.460 118.988 118.700 -0.288 0.000 2.422 230 N HA 0.062 4.804 4.740 0.004 0.000 0.181 230 N C 0.304 175.696 175.510 -0.196 0.000 1.080 230 N CA 1.034 53.900 53.050 -0.306 0.000 0.893 230 N CB 0.641 38.798 38.487 -0.550 0.000 0.973 230 N HN 0.519 nan 8.380 nan 0.000 0.456 231 G N 0.278 108.985 108.800 -0.155 0.000 2.272 231 G HA2 -0.253 3.709 3.960 0.004 0.000 0.280 231 G HA3 -0.253 3.709 3.960 0.004 0.000 0.280 231 G C -0.279 174.557 174.900 -0.106 0.000 1.067 231 G CA 0.457 45.497 45.100 -0.100 0.000 0.902 231 G HN 0.294 nan 8.290 nan 0.000 0.500 232 S N -0.985 114.632 115.700 -0.139 0.000 2.690 232 S HA 0.765 5.238 4.470 0.004 0.000 0.291 232 S C 0.460 174.985 174.600 -0.124 0.000 1.138 232 S CA -0.639 57.479 58.200 -0.138 0.000 1.013 232 S CB 1.714 64.823 63.200 -0.151 0.000 1.053 232 S HN 0.391 nan 8.310 nan 0.000 0.539 233 I N 1.791 122.261 120.570 -0.167 0.000 2.336 233 I HA 0.373 4.545 4.170 0.004 0.000 0.292 233 I C -0.711 175.288 176.117 -0.197 0.000 0.991 233 I CA -0.400 60.797 61.300 -0.171 0.000 1.227 233 I CB 0.944 38.820 38.000 -0.207 0.000 1.366 233 I HN 0.411 nan 8.210 nan 0.000 0.466 234 I N 6.676 127.168 120.570 -0.129 0.000 2.342 234 I HA 0.221 4.394 4.170 0.004 0.000 0.291 234 I C -0.307 175.733 176.117 -0.129 0.000 1.010 234 I CA -0.654 60.576 61.300 -0.117 0.000 1.308 234 I CB 1.480 39.451 38.000 -0.049 0.000 1.400 234 I HN 0.202 nan 8.210 nan 0.000 0.488 235 V N 7.401 127.176 119.914 -0.231 0.000 2.318 235 V HA 0.142 4.265 4.120 0.004 0.000 0.271 235 V C -0.615 175.464 176.094 -0.024 0.000 1.030 235 V CA -0.587 61.605 62.300 -0.180 0.000 0.844 235 V CB 0.510 32.078 31.823 -0.425 0.000 1.015 235 V HN 0.444 nan 8.190 nan 0.000 0.460 236 Y N 3.926 124.172 120.300 -0.089 0.000 2.367 236 Y HA 0.427 4.979 4.550 0.003 0.000 0.342 236 Y C 0.204 176.096 175.900 -0.013 0.000 0.979 236 Y CA -0.710 57.377 58.100 -0.021 0.000 1.161 236 Y CB 1.055 39.463 38.460 -0.087 0.000 1.155 236 Y HN 0.637 nan 8.280 nan 0.000 0.503 237 D N 3.764 123.994 120.400 -0.283 0.000 2.396 237 D HA 0.094 4.736 4.640 0.004 0.000 0.225 237 D C -0.037 176.062 176.300 -0.335 0.000 1.121 237 D CA -0.047 53.830 54.000 -0.205 0.000 0.853 237 D CB 0.892 41.672 40.800 -0.034 0.000 1.043 237 D HN 0.582 nan 8.370 nan 0.000 0.500 238 S N 2.193 117.760 115.700 -0.222 0.000 2.561 238 S HA 0.290 4.762 4.470 0.004 0.000 0.245 238 S C 1.629 176.127 174.600 -0.170 0.000 1.001 238 S CA -0.035 58.093 58.200 -0.121 0.000 1.002 238 S CB 0.575 63.847 63.200 0.120 0.000 0.805 238 S HN 0.375 nan 8.310 nan 0.000 0.458 239 A N 0.992 123.614 122.820 -0.331 0.000 2.042 239 A HA -0.072 4.251 4.320 0.004 0.000 0.222 239 A C 1.270 178.431 177.584 -0.704 0.000 1.167 239 A CA 1.310 52.964 52.037 -0.637 0.000 0.649 239 A CB -0.801 17.736 19.000 -0.771 0.000 0.809 239 A HN 0.739 nan 8.150 nan 0.000 0.457 240 Y N -1.640 118.645 120.300 -0.024 0.000 2.584 240 Y HA 0.474 5.026 4.550 0.003 0.000 0.254 240 Y C 2.170 178.279 175.900 0.348 0.000 1.177 240 Y CA -0.284 57.922 58.100 0.177 0.000 1.216 240 Y CB -0.293 38.150 38.460 -0.029 0.000 1.172 240 Y HN 0.270 nan 8.280 nan 0.000 0.529 241 A N 0.525 123.564 122.820 0.365 0.000 1.948 241 A HA -0.219 4.103 4.320 0.004 0.000 0.220 241 A C 2.067 179.805 177.584 0.256 0.000 1.177 241 A CA 1.651 53.862 52.037 0.290 0.000 0.636 241 A CB -0.474 18.665 19.000 0.232 0.000 0.815 241 A HN 0.410 nan 8.150 nan 0.000 0.449 242 M N -1.753 117.987 119.600 0.233 0.000 2.686 242 M HA -0.038 4.444 4.480 0.004 0.000 0.246 242 M C 0.880 177.149 176.300 -0.051 0.000 1.096 242 M CA 0.836 56.096 55.300 -0.067 0.000 1.076 242 M CB -0.391 31.828 32.600 -0.634 0.000 1.504 242 M HN 0.547 nan 8.290 nan 0.000 0.524 243 Y N -0.311 120.082 120.300 0.155 0.000 2.529 243 Y HA 0.121 4.674 4.550 0.004 0.000 0.290 243 Y C 0.963 176.905 175.900 0.069 0.000 1.177 243 Y CA -0.242 57.926 58.100 0.114 0.000 1.305 243 Y CB -0.248 38.295 38.460 0.138 0.000 1.047 243 Y HN 0.151 nan 8.280 nan 0.000 0.522 244 M N -0.306 119.404 119.600 0.184 0.000 2.284 244 M HA -0.049 4.433 4.480 0.004 0.000 0.351 244 M C 1.042 177.394 176.300 0.087 0.000 1.443 244 M CA 0.738 56.116 55.300 0.129 0.000 1.031 244 M CB 0.576 33.247 32.600 0.119 0.000 1.893 244 M HN 0.007 nan 8.290 nan 0.000 0.456 245 S N 1.580 117.325 115.700 0.075 0.000 2.591 245 S HA 0.151 4.623 4.470 0.004 0.000 0.235 245 S C -0.020 174.610 174.600 0.050 0.000 1.074 245 S CA -0.225 58.008 58.200 0.055 0.000 0.925 245 S CB 0.195 63.423 63.200 0.047 0.000 0.818 245 S HN 0.732 nan 8.310 nan 0.000 0.535 246 D N 2.417 122.847 120.400 0.051 0.000 2.378 246 D HA 0.077 4.719 4.640 0.004 0.000 0.238 246 D C -0.242 176.086 176.300 0.046 0.000 1.180 246 D CA 0.263 54.290 54.000 0.045 0.000 0.895 246 D CB 0.290 41.117 40.800 0.046 0.000 1.192 246 D HN 0.058 nan 8.370 nan 0.000 0.438 247 D N 0.900 121.322 120.400 0.037 0.000 2.688 247 D HA 0.051 4.694 4.640 0.004 0.000 0.228 247 D C -0.839 175.482 176.300 0.035 0.000 1.116 247 D CA -0.167 53.854 54.000 0.034 0.000 1.023 247 D CB -0.899 39.916 40.800 0.025 0.000 1.100 247 D HN 0.223 nan 8.370 nan 0.000 0.487 248 N N 1.354 120.083 118.700 0.048 0.000 2.335 248 N HA 0.474 5.216 4.740 0.004 0.000 0.304 248 N C -2.568 172.983 175.510 0.067 0.000 1.135 248 N CA -1.818 51.264 53.050 0.053 0.000 0.817 248 N CB 1.532 40.060 38.487 0.068 0.000 1.294 248 N HN 0.047 nan 8.380 nan 0.000 0.497 249 P HA 0.094 nan 4.420 nan 0.000 0.268 249 P C -0.152 177.222 177.300 0.124 0.000 1.205 249 P CA 0.057 63.199 63.100 0.070 0.000 0.771 249 P CB 0.889 32.607 31.700 0.030 0.000 0.858 250 R N 0.326 120.904 120.500 0.130 0.000 2.189 250 R HA 0.147 4.489 4.340 0.004 0.000 0.203 250 R C 0.761 177.203 176.300 0.236 0.000 1.012 250 R CA 0.512 56.721 56.100 0.181 0.000 1.015 250 R CB 0.236 30.624 30.300 0.146 0.000 0.938 250 R HN 0.419 nan 8.270 nan 0.000 0.472 251 S N -0.228 115.568 115.700 0.159 0.000 2.513 251 S HA 0.202 4.675 4.470 0.004 0.000 0.299 251 S C 0.597 175.066 174.600 -0.217 0.000 1.087 251 S CA -0.716 57.556 58.200 0.119 0.000 1.012 251 S CB 1.645 65.043 63.200 0.331 0.000 1.044 251 S HN 0.102 nan 8.310 nan 0.000 0.485 252 I N 3.886 123.995 120.570 -0.767 0.000 2.423 252 I HA 0.019 4.191 4.170 0.004 0.000 0.254 252 I C 0.887 176.701 176.117 -0.504 0.000 1.151 252 I CA 1.541 62.276 61.300 -0.942 0.000 1.421 252 I CB -0.365 36.823 38.000 -1.352 0.000 1.079 252 I HN 0.738 nan 8.210 nan 0.000 0.431 253 F N 0.692 120.605 119.950 -0.062 0.000 2.699 253 F HA -0.002 4.527 4.527 0.004 0.000 0.298 253 F C 2.196 178.006 175.800 0.016 0.000 1.154 253 F CA 0.528 58.529 58.000 0.001 0.000 1.457 253 F CB -1.016 38.025 39.000 0.069 0.000 1.106 253 F HN 0.192 nan 8.300 nan 0.000 0.585 254 E N 0.110 120.381 120.200 0.118 0.000 2.338 254 E HA -0.087 4.265 4.350 0.004 0.000 0.197 254 E C 0.340 176.957 176.600 0.028 0.000 1.007 254 E CA 0.389 56.832 56.400 0.073 0.000 0.849 254 E CB 0.106 29.834 29.700 0.047 0.000 0.774 254 E HN 0.168 nan 8.360 nan 0.000 0.506 255 I N 2.639 123.204 120.570 -0.008 0.000 2.301 255 I HA 0.173 4.346 4.170 0.004 0.000 0.292 255 I C -2.313 173.811 176.117 0.011 0.000 1.046 255 I CA -3.306 57.980 61.300 -0.023 0.000 1.282 255 I CB 0.074 38.028 38.000 -0.078 0.000 1.409 255 I HN -0.311 nan 8.210 nan 0.000 0.484 256 P HA 0.161 nan 4.420 nan 0.000 0.262 256 P C 0.976 178.285 177.300 0.014 0.000 1.182 256 P CA 0.739 63.851 63.100 0.020 0.000 0.761 256 P CB 0.634 32.340 31.700 0.011 0.000 0.795 257 G N 2.797 111.611 108.800 0.023 0.000 2.234 257 G HA2 -0.317 3.645 3.960 0.004 0.000 0.235 257 G HA3 -0.317 3.645 3.960 0.004 0.000 0.235 257 G C 1.209 176.126 174.900 0.029 0.000 0.997 257 G CA 0.384 45.494 45.100 0.017 0.000 0.623 257 G HN 0.655 nan 8.290 nan 0.000 0.514 258 A N 1.179 124.028 122.820 0.049 0.000 2.019 258 A HA 0.077 4.400 4.320 0.004 0.000 0.219 258 A C 2.092 179.775 177.584 0.166 0.000 1.164 258 A CA 2.288 54.362 52.037 0.062 0.000 0.644 258 A CB -0.403 18.605 19.000 0.015 0.000 0.805 258 A HN 0.995 nan 8.150 nan 0.000 0.449 259 E N 0.741 121.046 120.200 0.175 0.000 2.338 259 E HA -0.199 4.154 4.350 0.004 0.000 0.197 259 E C 1.034 177.663 176.600 0.048 0.000 1.007 259 E CA 1.420 57.888 56.400 0.114 0.000 0.849 259 E CB -0.411 29.291 29.700 0.004 0.000 0.774 259 E HN 0.777 nan 8.360 nan 0.000 0.506 260 E N 0.342 120.562 120.200 0.033 0.000 2.447 260 E HA 0.011 4.363 4.350 0.004 0.000 0.195 260 E C 1.597 178.194 176.600 -0.005 0.000 1.028 260 E CA 0.795 57.197 56.400 0.004 0.000 0.876 260 E CB 0.789 30.486 29.700 -0.004 0.000 0.885 260 E HN 0.318 nan 8.360 nan 0.000 0.500 261 V N -4.138 115.780 119.914 0.007 0.000 3.392 261 V HA 0.536 4.658 4.120 0.004 0.000 0.285 261 V C 0.233 176.316 176.094 -0.019 0.000 1.582 261 V CA -0.164 62.123 62.300 -0.021 0.000 1.034 261 V CB 0.667 32.470 31.823 -0.034 0.000 0.846 261 V HN 0.037 nan 8.190 nan 0.000 0.431 262 A N 2.138 124.978 122.820 0.034 0.000 2.401 262 A HA 0.986 5.308 4.320 0.004 0.000 0.310 262 A C -0.589 177.076 177.584 0.135 0.000 1.075 262 A CA -0.559 51.485 52.037 0.012 0.000 0.746 262 A CB 1.958 20.880 19.000 -0.130 0.000 1.277 262 A HN 0.742 nan 8.150 nan 0.000 0.425 263 M N 0.132 119.770 119.600 0.063 0.000 2.727 263 M HA 0.882 5.364 4.480 0.004 0.000 0.300 263 M C -0.693 175.639 176.300 0.052 0.000 1.246 263 M CA -0.509 54.883 55.300 0.153 0.000 0.835 263 M CB 2.044 34.666 32.600 0.036 0.000 1.755 263 M HN 0.670 nan 8.290 nan 0.000 0.473 264 E N 0.264 120.541 120.200 0.128 0.000 2.292 264 E HA 0.490 4.842 4.350 0.004 0.000 0.272 264 E C -1.867 174.773 176.600 0.066 0.000 0.881 264 E CA -0.539 55.927 56.400 0.111 0.000 0.754 264 E CB 2.649 32.439 29.700 0.150 0.000 1.201 264 E HN 0.818 nan 8.360 nan 0.000 0.425 265 T N 1.777 116.316 114.554 -0.026 0.000 2.863 265 T HA 0.854 5.206 4.350 0.004 0.000 0.285 265 T C -1.344 173.142 174.700 -0.357 0.000 1.009 265 T CA -0.027 61.971 62.100 -0.170 0.000 0.989 265 T CB 1.295 70.106 68.868 -0.095 0.000 1.004 265 T HN 0.597 nan 8.240 nan 0.000 0.455 266 A N 2.582 124.961 122.820 -0.735 0.000 2.568 266 A HA 0.916 5.238 4.320 0.004 0.000 0.291 266 A C -0.785 176.110 177.584 -1.149 0.000 1.159 266 A CA -0.695 50.715 52.037 -1.046 0.000 0.679 266 A CB 1.617 19.742 19.000 -1.458 0.000 1.285 266 A HN 0.983 nan 8.150 nan 0.000 0.428 267 S N -1.680 113.362 115.700 -1.096 0.000 2.550 267 S HA 0.622 5.094 4.470 0.004 0.000 0.270 267 S C -0.910 173.302 174.600 -0.646 0.000 1.145 267 S CA -0.415 57.388 58.200 -0.661 0.000 0.852 267 S CB 0.658 63.587 63.200 -0.452 0.000 1.119 267 S HN 0.697 nan 8.310 nan 0.000 0.465 268 F N 1.902 121.795 119.950 -0.096 0.000 2.811 268 F HA 0.163 4.692 4.527 0.003 0.000 0.301 268 F C 2.426 178.152 175.800 -0.123 0.000 1.151 268 F CA 0.308 58.265 58.000 -0.071 0.000 1.412 268 F CB -0.029 38.899 39.000 -0.120 0.000 1.113 268 F HN 0.519 nan 8.300 nan 0.000 0.579 269 S N 0.176 115.873 115.700 -0.003 0.000 2.368 269 S HA -0.199 4.274 4.470 0.004 0.000 0.226 269 S C 1.965 176.539 174.600 -0.044 0.000 1.044 269 S CA 1.429 59.636 58.200 0.010 0.000 1.062 269 S CB -0.134 62.994 63.200 -0.120 0.000 0.931 269 S HN 0.200 nan 8.310 nan 0.000 0.440 270 K N -0.112 120.162 120.400 -0.209 0.000 2.404 270 K HA 0.186 4.508 4.320 0.004 0.000 0.194 270 K C 0.825 177.660 176.600 0.391 0.000 1.023 270 K CA 0.346 56.628 56.287 -0.008 0.000 1.094 270 K CB -0.028 32.416 32.500 -0.094 0.000 0.841 270 K HN 0.448 nan 8.250 nan 0.000 0.523 271 Y N -0.253 120.157 120.300 0.183 0.000 2.464 271 Y HA 0.248 4.800 4.550 0.004 0.000 0.288 271 Y C 1.836 177.841 175.900 0.175 0.000 1.133 271 Y CA -0.051 58.152 58.100 0.173 0.000 1.223 271 Y CB -0.237 38.299 38.460 0.126 0.000 1.187 271 Y HN -0.049 nan 8.280 nan 0.000 0.539 272 A N -0.989 122.009 122.820 0.296 0.000 2.508 272 A HA 0.532 4.854 4.320 0.004 0.000 0.257 272 A C 1.566 179.325 177.584 0.292 0.000 1.226 272 A CA 0.399 52.530 52.037 0.157 0.000 0.947 272 A CB -0.590 18.250 19.000 -0.267 0.000 1.079 272 A HN 0.505 nan 8.150 nan 0.000 0.531 273 G N -1.060 107.929 108.800 0.316 0.000 2.198 273 G HA2 -0.261 3.701 3.960 0.004 0.000 0.257 273 G HA3 -0.261 3.701 3.960 0.004 0.000 0.257 273 G C 0.124 175.253 174.900 0.381 0.000 1.042 273 G CA 0.325 45.605 45.100 0.300 0.000 0.791 273 G HN 0.343 nan 8.290 nan 0.000 0.502 274 F N 1.642 121.649 119.950 0.096 0.000 2.693 274 F HA 0.141 4.670 4.527 0.004 0.000 0.303 274 F C 2.595 178.415 175.800 0.033 0.000 1.143 274 F CA 0.699 58.747 58.000 0.081 0.000 1.389 274 F CB -0.528 38.559 39.000 0.145 0.000 1.060 274 F HN 0.326 nan 8.300 nan 0.000 0.535 275 T N -3.331 111.304 114.554 0.136 0.000 2.737 275 T HA -0.161 4.192 4.350 0.004 0.000 0.269 275 T C 2.294 177.007 174.700 0.020 0.000 1.040 275 T CA 1.518 63.634 62.100 0.027 0.000 1.142 275 T CB -0.591 68.245 68.868 -0.052 0.000 0.861 275 T HN 0.336 nan 8.240 nan 0.000 0.456 276 G N -0.131 108.676 108.800 0.011 0.000 2.833 276 G HA2 0.257 4.219 3.960 0.004 0.000 0.210 276 G HA3 0.257 4.219 3.960 0.004 0.000 0.210 276 G C 1.448 176.315 174.900 -0.056 0.000 1.139 276 G CA 0.253 45.344 45.100 -0.014 0.000 0.771 276 G HN 0.461 nan 8.290 nan 0.000 0.535 277 V N 0.141 119.979 119.914 -0.127 0.000 2.407 277 V HA 0.123 4.245 4.120 0.004 0.000 0.245 277 V C 0.848 176.851 176.094 -0.152 0.000 1.041 277 V CA 0.502 62.627 62.300 -0.292 0.000 1.040 277 V CB -0.495 30.805 31.823 -0.873 0.000 0.671 277 V HN 0.417 nan 8.190 nan 0.000 0.455 278 R N 0.245 120.746 120.500 0.002 0.000 2.011 278 R HA -0.050 4.292 4.340 0.004 0.000 0.379 278 R C -1.200 175.233 176.300 0.222 0.000 1.107 278 R CA 0.215 56.385 56.100 0.115 0.000 0.754 278 R CB -1.761 28.589 30.300 0.083 0.000 2.460 278 R HN 0.296 nan 8.270 nan 0.000 0.482 279 L N 0.848 122.289 121.223 0.364 0.000 2.676 279 L HA 0.743 5.086 4.340 0.004 0.000 0.262 279 L C 0.077 177.261 176.870 0.523 0.000 0.932 279 L CA 0.484 55.606 54.840 0.470 0.000 0.932 279 L CB 2.060 44.461 42.059 0.569 0.000 1.355 279 L HN 0.727 nan 8.230 nan 0.000 0.421 280 G N 2.910 111.962 108.800 0.420 0.000 2.975 280 G HA2 0.789 4.751 3.960 0.004 0.000 0.291 280 G HA3 0.789 4.751 3.960 0.004 0.000 0.291 280 G C -2.148 173.039 174.900 0.479 0.000 1.334 280 G CA -0.192 45.071 45.100 0.272 0.000 0.843 280 G HN 0.740 nan 8.290 nan 0.000 0.548 281 W N -1.906 119.484 121.300 0.150 0.000 3.066 281 W HA 0.752 5.414 4.660 0.003 0.000 0.330 281 W C -1.280 175.338 176.519 0.165 0.000 1.253 281 W CA -1.095 56.371 57.345 0.202 0.000 1.187 281 W CB 0.937 30.537 29.460 0.234 0.000 1.434 281 W HN 0.594 nan 8.180 nan 0.000 0.572 282 T N 1.817 116.618 114.554 0.412 0.000 2.876 282 T HA 0.599 4.952 4.350 0.004 0.000 0.289 282 T C -1.393 173.554 174.700 0.410 0.000 1.014 282 T CA -0.618 61.622 62.100 0.234 0.000 0.986 282 T CB 1.837 70.708 68.868 0.004 0.000 1.021 282 T HN 0.433 nan 8.240 nan 0.000 0.458 283 V N 4.254 124.345 119.914 0.295 0.000 2.409 283 V HA 0.553 4.675 4.120 0.004 0.000 0.291 283 V C -0.479 175.722 176.094 0.177 0.000 1.020 283 V CA -0.710 61.725 62.300 0.226 0.000 0.848 283 V CB 1.264 33.132 31.823 0.074 0.000 0.990 283 V HN 0.761 nan 8.190 nan 0.000 0.430 284 I N 7.418 128.085 120.570 0.162 0.000 2.439 284 I HA 0.397 4.569 4.170 0.004 0.000 0.283 284 I C -2.402 173.722 176.117 0.011 0.000 1.023 284 I CA -1.911 59.440 61.300 0.084 0.000 1.100 284 I CB 2.564 40.588 38.000 0.040 0.000 1.238 284 I HN 0.425 nan 8.210 nan 0.000 0.445 285 P HA 0.190 nan 4.420 nan 0.000 0.274 285 P C 0.082 177.332 177.300 -0.083 0.000 1.231 285 P CA -0.444 62.552 63.100 -0.175 0.000 0.790 285 P CB 1.169 32.715 31.700 -0.258 0.000 0.951 286 K N 1.059 121.406 120.400 -0.088 0.000 2.211 286 K HA -0.145 4.178 4.320 0.004 0.000 0.204 286 K C 1.408 177.971 176.600 -0.062 0.000 1.047 286 K CA 1.545 57.793 56.287 -0.064 0.000 0.935 286 K CB -0.135 32.325 32.500 -0.065 0.000 0.728 286 K HN 0.459 nan 8.250 nan 0.000 0.452 287 K N 0.627 120.991 120.400 -0.060 0.000 2.404 287 K HA 0.044 4.366 4.320 0.004 0.000 0.194 287 K C -0.085 176.491 176.600 -0.041 0.000 1.023 287 K CA -0.184 56.076 56.287 -0.045 0.000 1.094 287 K CB 0.201 32.679 32.500 -0.036 0.000 0.841 287 K HN -0.035 nan 8.250 nan 0.000 0.523 288 L N 2.277 123.471 121.223 -0.049 0.000 2.325 288 L HA 0.235 4.577 4.340 0.004 0.000 0.284 288 L C -0.960 175.849 176.870 -0.102 0.000 1.089 288 L CA 0.159 54.961 54.840 -0.063 0.000 0.836 288 L CB 0.109 42.135 42.059 -0.054 0.000 1.184 288 L HN -0.035 nan 8.230 nan 0.000 0.444 289 L N 5.060 126.232 121.223 -0.085 0.000 2.381 289 L HA 0.452 4.795 4.340 0.004 0.000 0.268 289 L C -0.643 176.213 176.870 -0.024 0.000 0.997 289 L CA -1.025 53.784 54.840 -0.052 0.000 0.818 289 L CB 1.465 43.529 42.059 0.009 0.000 1.310 289 L HN 0.341 nan 8.230 nan 0.000 0.416 290 Y N 0.297 120.667 120.300 0.116 0.000 2.335 290 Y HA -0.077 4.475 4.550 0.004 0.000 0.348 290 Y C 1.877 177.822 175.900 0.074 0.000 1.280 290 Y CA 0.478 58.642 58.100 0.107 0.000 1.504 290 Y CB 0.717 39.270 38.460 0.154 0.000 1.366 290 Y HN 0.742 nan 8.280 nan 0.000 0.621 291 S N -0.601 115.251 115.700 0.253 0.000 2.440 291 S HA -0.205 4.267 4.470 0.004 0.000 0.238 291 S C 0.920 175.588 174.600 0.113 0.000 1.010 291 S CA 1.483 59.761 58.200 0.130 0.000 0.972 291 S CB -0.518 62.730 63.200 0.080 0.000 0.774 291 S HN 0.787 nan 8.310 nan 0.000 0.501 292 D N -0.228 120.260 120.400 0.146 0.000 2.328 292 D HA 0.309 4.951 4.640 0.004 0.000 0.221 292 D C 1.378 177.773 176.300 0.158 0.000 1.072 292 D CA 0.487 54.562 54.000 0.124 0.000 0.850 292 D CB -0.485 40.375 40.800 0.099 0.000 0.922 292 D HN 0.582 nan 8.370 nan 0.000 0.516 293 G N -0.186 108.721 108.800 0.178 0.000 2.175 293 G HA2 -0.276 3.686 3.960 0.004 0.000 0.244 293 G HA3 -0.276 3.686 3.960 0.004 0.000 0.244 293 G C -0.084 174.922 174.900 0.176 0.000 0.982 293 G CA -0.097 45.087 45.100 0.140 0.000 0.641 293 G HN 0.390 nan 8.290 nan 0.000 0.527 294 F N 4.011 124.046 119.950 0.142 0.000 2.495 294 F HA 0.523 5.052 4.527 0.004 0.000 0.365 294 F C -1.501 174.395 175.800 0.159 0.000 1.090 294 F CA -1.984 56.115 58.000 0.165 0.000 1.235 294 F CB 1.009 40.137 39.000 0.212 0.000 1.119 294 F HN -0.037 nan 8.300 nan 0.000 0.562 295 P HA 0.006 nan 4.420 nan 0.000 0.271 295 P C 0.764 178.034 177.300 -0.050 0.000 1.226 295 P CA 0.070 63.054 63.100 -0.193 0.000 0.765 295 P CB 1.266 32.811 31.700 -0.258 0.000 0.835 296 V N 3.820 123.657 119.914 -0.128 0.000 2.380 296 V HA -0.311 3.811 4.120 0.004 0.000 0.251 296 V C 2.563 178.676 176.094 0.032 0.000 1.063 296 V CA 2.758 64.958 62.300 -0.167 0.000 1.055 296 V CB -1.628 29.975 31.823 -0.366 0.000 0.657 296 V HN 0.622 nan 8.190 nan 0.000 0.455 297 A N -0.484 122.350 122.820 0.024 0.000 1.972 297 A HA -0.246 4.076 4.320 0.004 0.000 0.219 297 A C 2.317 180.008 177.584 0.179 0.000 1.169 297 A CA 1.957 54.065 52.037 0.117 0.000 0.635 297 A CB -0.421 18.696 19.000 0.196 0.000 0.810 297 A HN 0.562 nan 8.150 nan 0.000 0.446 298 K N -0.654 119.826 120.400 0.133 0.000 2.097 298 K HA -0.123 4.199 4.320 0.004 0.000 0.205 298 K C 1.374 178.151 176.600 0.294 0.000 1.050 298 K CA 1.348 57.740 56.287 0.174 0.000 0.938 298 K CB -0.158 32.341 32.500 -0.002 0.000 0.718 298 K HN 0.351 nan 8.250 nan 0.000 0.442 299 D N 0.204 120.846 120.400 0.403 0.000 2.149 299 D HA -0.121 4.521 4.640 0.004 0.000 0.201 299 D C 1.546 177.939 176.300 0.155 0.000 0.972 299 D CA 0.702 54.889 54.000 0.313 0.000 0.835 299 D CB -0.120 40.917 40.800 0.395 0.000 0.966 299 D HN 0.018 nan 8.370 nan 0.000 0.476 300 F N 1.612 121.517 119.950 -0.075 0.000 2.134 300 F HA -0.173 4.356 4.527 0.004 0.000 0.299 300 F C 2.030 177.674 175.800 -0.259 0.000 1.097 300 F CA 1.236 59.072 58.000 -0.273 0.000 1.264 300 F CB -0.442 38.237 39.000 -0.533 0.000 1.001 300 F HN -0.112 nan 8.300 nan 0.000 0.479 301 N N 0.099 118.738 118.700 -0.102 0.000 2.120 301 N HA -0.241 4.501 4.740 0.004 0.000 0.188 301 N C 2.020 177.518 175.510 -0.020 0.000 1.024 301 N CA 1.300 54.366 53.050 0.027 0.000 0.852 301 N CB -0.223 38.429 38.487 0.275 0.000 1.003 301 N HN 0.034 nan 8.380 nan 0.000 0.424 302 R N 0.598 121.105 120.500 0.011 0.000 2.091 302 R HA 0.001 4.343 4.340 0.004 0.000 0.238 302 R C 1.849 178.108 176.300 -0.068 0.000 1.136 302 R CA 1.182 57.283 56.100 0.002 0.000 0.959 302 R CB -0.824 29.501 30.300 0.043 0.000 0.856 302 R HN 0.304 nan 8.270 nan 0.000 0.437 303 I N 1.058 121.539 120.570 -0.148 0.000 2.163 303 I HA -0.248 3.925 4.170 0.004 0.000 0.243 303 I C 2.231 178.211 176.117 -0.228 0.000 1.085 303 I CA 1.455 62.636 61.300 -0.198 0.000 1.347 303 I CB -1.132 36.704 38.000 -0.272 0.000 1.044 303 I HN 0.300 nan 8.210 nan 0.000 0.408 304 I N -1.354 118.991 120.570 -0.375 0.000 2.546 304 I HA -0.144 4.028 4.170 0.004 0.000 0.255 304 I C 2.478 178.615 176.117 0.033 0.000 1.163 304 I CA 1.235 62.420 61.300 -0.191 0.000 1.457 304 I CB -1.177 36.657 38.000 -0.277 0.000 1.092 304 I HN 0.006 nan 8.210 nan 0.000 0.434 305 C N 0.959 120.256 119.300 -0.005 0.000 2.456 305 C HA 0.037 4.499 4.460 0.004 0.000 0.279 305 C C 2.554 177.539 174.990 -0.009 0.000 1.427 305 C CA 1.333 60.358 59.018 0.011 0.000 1.778 305 C CB -1.461 26.288 27.740 0.016 0.000 1.842 305 C HN 0.637 nan 8.230 nan 0.000 0.531 306 T N -1.813 112.734 114.554 -0.012 0.000 3.018 306 T HA 0.010 4.362 4.350 0.004 0.000 0.246 306 T C 1.293 175.995 174.700 0.004 0.000 1.026 306 T CA 0.757 62.849 62.100 -0.013 0.000 1.081 306 T CB -0.031 68.825 68.868 -0.019 0.000 0.970 306 T HN 0.518 nan 8.240 nan 0.000 0.475 307 C N 1.097 120.411 119.300 0.024 0.000 3.038 307 C HA 0.599 5.062 4.460 0.004 0.000 0.279 307 C C -0.163 174.924 174.990 0.161 0.000 1.276 307 C CA -0.952 58.097 59.018 0.051 0.000 1.697 307 C CB -1.124 26.619 27.740 0.007 0.000 2.032 307 C HN 0.468 nan 8.230 nan 0.000 0.636 308 F N 0.806 120.729 119.950 -0.045 0.000 2.654 308 F HA 0.471 5.001 4.527 0.004 0.000 0.308 308 F C -0.285 175.512 175.800 -0.005 0.000 1.108 308 F CA -0.793 57.197 58.000 -0.018 0.000 0.957 308 F CB 1.095 40.076 39.000 -0.031 0.000 1.309 308 F HN -0.253 nan 8.300 nan 0.000 0.446 309 N N 1.851 120.232 118.700 -0.532 0.000 2.238 309 N HA 0.413 5.155 4.740 0.004 0.000 0.235 309 N C -0.327 174.848 175.510 -0.558 0.000 1.209 309 N CA 0.775 53.587 53.050 -0.395 0.000 0.879 309 N CB 1.019 39.429 38.487 -0.129 0.000 1.136 309 N HN 1.060 nan 8.380 nan 0.000 0.517 310 G N -0.016 107.998 108.800 -1.309 0.000 2.629 310 G HA2 0.143 4.105 3.960 0.004 0.000 0.686 310 G HA3 0.143 4.105 3.960 0.004 0.000 0.686 310 G C -0.536 174.019 174.900 -0.575 0.000 1.232 310 G CA -0.528 44.132 45.100 -0.733 0.000 0.803 310 G HN 0.327 nan 8.290 nan 0.000 0.638 311 A N 0.760 123.606 122.820 0.043 0.000 2.366 311 A HA 0.804 5.126 4.320 0.004 0.000 0.249 311 A C 1.312 178.936 177.584 0.066 0.000 1.084 311 A CA 1.144 53.304 52.037 0.205 0.000 0.794 311 A CB 0.660 19.853 19.000 0.321 0.000 1.034 311 A HN 2.465 nan 8.150 nan 0.000 0.491 312 S N 0.425 116.163 115.700 0.064 0.000 2.552 312 S HA -0.027 4.445 4.470 0.004 0.000 0.289 312 S C 1.414 176.020 174.600 0.009 0.000 1.304 312 S CA 0.095 58.302 58.200 0.012 0.000 1.063 312 S CB -0.068 63.133 63.200 0.002 0.000 0.848 312 S HN 0.856 nan 8.310 nan 0.000 0.499 313 N N 5.703 124.389 118.700 -0.024 0.000 2.223 313 N HA -0.128 4.614 4.740 0.004 0.000 0.185 313 N C 1.452 176.947 175.510 -0.025 0.000 1.016 313 N CA 1.681 54.713 53.050 -0.030 0.000 0.863 313 N CB -0.641 37.803 38.487 -0.073 0.000 0.983 313 N HN 0.701 nan 8.380 nan 0.000 0.429 314 I N 0.379 120.927 120.570 -0.037 0.000 2.252 314 I HA -0.163 4.009 4.170 0.004 0.000 0.245 314 I C 1.975 178.068 176.117 -0.039 0.000 1.102 314 I CA 0.863 62.136 61.300 -0.046 0.000 1.385 314 I CB -0.258 37.702 38.000 -0.067 0.000 1.064 314 I HN 0.075 nan 8.210 nan 0.000 0.414 315 S N 0.241 115.918 115.700 -0.038 0.000 2.368 315 S HA -0.234 4.239 4.470 0.004 0.000 0.225 315 S C 1.952 176.608 174.600 0.093 0.000 1.030 315 S CA 1.286 59.473 58.200 -0.021 0.000 0.999 315 S CB -0.318 62.885 63.200 0.006 0.000 0.844 315 S HN 0.467 nan 8.310 nan 0.000 0.459 316 Q N 0.750 120.600 119.800 0.083 0.000 2.084 316 Q HA -0.055 4.288 4.340 0.004 0.000 0.202 316 Q C 2.540 178.571 176.000 0.051 0.000 0.978 316 Q CA 1.348 57.205 55.803 0.090 0.000 0.844 316 Q CB -0.390 28.397 28.738 0.082 0.000 0.898 316 Q HN 0.608 nan 8.270 nan 0.000 0.426 317 A N 0.991 123.829 122.820 0.030 0.000 1.933 317 A HA -0.120 4.202 4.320 0.004 0.000 0.218 317 A C 2.270 179.874 177.584 0.033 0.000 1.175 317 A CA 1.665 53.713 52.037 0.019 0.000 0.628 317 A CB -1.081 17.921 19.000 0.003 0.000 0.814 317 A HN 0.482 nan 8.150 nan 0.000 0.444 318 G N -0.627 108.217 108.800 0.073 0.000 2.402 318 G HA2 0.047 4.009 3.960 0.004 0.000 0.216 318 G HA3 0.047 4.009 3.960 0.004 0.000 0.216 318 G C 1.736 176.685 174.900 0.082 0.000 1.162 318 G CA 1.302 46.503 45.100 0.169 0.000 0.777 318 G HN 0.781 nan 8.290 nan 0.000 0.539 319 A N 0.348 123.160 122.820 -0.012 0.000 1.933 319 A HA 0.071 4.394 4.320 0.004 0.000 0.218 319 A C 2.337 179.775 177.584 -0.243 0.000 1.175 319 A CA 1.570 53.323 52.037 -0.473 0.000 0.628 319 A CB -0.404 18.311 19.000 -0.476 0.000 0.814 319 A HN 0.393 nan 8.150 nan 0.000 0.444 320 L N -0.303 120.877 121.223 -0.072 0.000 2.083 320 L HA -0.078 4.264 4.340 0.004 0.000 0.209 320 L C 2.663 179.517 176.870 -0.027 0.000 1.083 320 L CA 2.054 56.879 54.840 -0.025 0.000 0.752 320 L CB -0.576 41.482 42.059 -0.003 0.000 0.899 320 L HN 0.341 nan 8.230 nan 0.000 0.433 321 A N -1.817 120.988 122.820 -0.025 0.000 2.015 321 A HA -0.195 4.128 4.320 0.004 0.000 0.219 321 A C 2.356 179.930 177.584 -0.017 0.000 1.163 321 A CA 1.481 53.513 52.037 -0.010 0.000 0.646 321 A CB -1.371 17.637 19.000 0.014 0.000 0.806 321 A HN 0.611 nan 8.150 nan 0.000 0.448 322 C N -0.684 118.581 119.300 -0.058 0.000 2.411 322 C HA -0.002 4.460 4.460 0.004 0.000 0.279 322 C C 1.482 176.497 174.990 0.041 0.000 1.288 322 C CA 0.401 59.406 59.018 -0.021 0.000 1.764 322 C CB -1.276 26.407 27.740 -0.094 0.000 1.974 322 C HN 0.524 nan 8.230 nan 0.000 0.498 323 L N 1.908 123.144 121.223 0.022 0.000 2.865 323 L HA 0.231 4.573 4.340 0.004 0.000 0.233 323 L C 0.474 177.317 176.870 -0.045 0.000 1.320 323 L CA 0.136 54.968 54.840 -0.012 0.000 1.225 323 L CB -1.000 41.055 42.059 -0.007 0.000 1.542 323 L HN 0.466 nan 8.230 nan 0.000 0.432 324 T N -5.012 109.520 114.554 -0.036 0.000 2.841 324 T HA 0.437 4.789 4.350 0.004 0.000 0.296 324 T C -2.373 172.303 174.700 -0.039 0.000 1.166 324 T CA -1.668 60.410 62.100 -0.037 0.000 1.007 324 T CB 2.252 71.108 68.868 -0.021 0.000 1.253 324 T HN -0.242 nan 8.240 nan 0.000 0.511 325 P HA -0.087 nan 4.420 nan 0.000 0.215 325 P C 1.381 178.665 177.300 -0.026 0.000 1.157 325 P CA 1.162 64.238 63.100 -0.041 0.000 0.874 325 P CB 0.177 31.855 31.700 -0.037 0.000 0.790 326 E N -0.752 119.439 120.200 -0.015 0.000 2.072 326 E HA -0.121 4.231 4.350 0.004 0.000 0.191 326 E C 2.183 178.788 176.600 0.008 0.000 0.985 326 E CA 1.294 57.693 56.400 -0.003 0.000 0.801 326 E CB -0.844 28.857 29.700 0.001 0.000 0.750 326 E HN 0.142 nan 8.360 nan 0.000 0.452 327 G N 0.989 109.794 108.800 0.008 0.000 2.418 327 G HA2 -0.232 3.731 3.960 0.004 0.000 0.217 327 G HA3 -0.232 3.731 3.960 0.004 0.000 0.217 327 G C 1.548 176.469 174.900 0.034 0.000 1.158 327 G CA 0.584 45.698 45.100 0.022 0.000 0.771 327 G HN 0.184 nan 8.290 nan 0.000 0.545 328 L N 0.122 121.352 121.223 0.012 0.000 2.056 328 L HA -0.030 4.312 4.340 0.004 0.000 0.207 328 L C 2.760 179.644 176.870 0.023 0.000 1.078 328 L CA 1.475 56.320 54.840 0.007 0.000 0.749 328 L CB -0.336 41.694 42.059 -0.047 0.000 0.901 328 L HN 0.367 nan 8.230 nan 0.000 0.433 329 E N 0.454 120.658 120.200 0.007 0.000 2.077 329 E HA -0.264 4.089 4.350 0.004 0.000 0.193 329 E C 2.205 178.848 176.600 0.071 0.000 0.989 329 E CA 1.289 57.701 56.400 0.021 0.000 0.800 329 E CB -0.001 29.699 29.700 -0.001 0.000 0.746 329 E HN 0.455 nan 8.360 nan 0.000 0.452 330 A N 0.991 123.844 122.820 0.055 0.000 1.877 330 A HA -0.179 4.144 4.320 0.004 0.000 0.216 330 A C 2.245 179.875 177.584 0.076 0.000 1.186 330 A CA 1.706 53.778 52.037 0.059 0.000 0.620 330 A CB -0.518 18.512 19.000 0.051 0.000 0.822 330 A HN 0.315 nan 8.150 nan 0.000 0.443 331 M N -1.596 118.057 119.600 0.088 0.000 2.117 331 M HA -0.163 4.320 4.480 0.004 0.000 0.262 331 M C 2.296 178.638 176.300 0.069 0.000 1.065 331 M CA 1.751 57.111 55.300 0.099 0.000 1.114 331 M CB -0.699 31.968 32.600 0.112 0.000 1.361 331 M HN 0.657 nan 8.290 nan 0.000 0.408 332 H N 1.075 120.131 119.070 -0.023 0.000 2.319 332 H HA -0.155 4.403 4.556 0.003 0.000 0.299 332 H C 1.835 177.151 175.328 -0.020 0.000 1.092 332 H CA 1.878 57.899 56.048 -0.044 0.000 1.302 332 H CB 0.103 29.841 29.762 -0.040 0.000 1.373 332 H HN 0.330 nan 8.280 nan 0.000 0.497 333 K N -0.135 120.303 120.400 0.062 0.000 2.057 333 K HA -0.081 4.242 4.320 0.004 0.000 0.207 333 K C 2.397 178.988 176.600 -0.015 0.000 1.049 333 K CA 1.186 57.483 56.287 0.018 0.000 0.931 333 K CB 0.078 32.606 32.500 0.048 0.000 0.714 333 K HN 0.052 nan 8.250 nan 0.000 0.440 334 V N 1.872 121.785 119.914 -0.002 0.000 2.233 334 V HA -0.284 3.838 4.120 0.004 0.000 0.247 334 V C 2.189 178.300 176.094 0.028 0.000 1.050 334 V CA 1.822 64.117 62.300 -0.008 0.000 1.010 334 V CB -0.384 31.495 31.823 0.093 0.000 0.637 334 V HN 0.277 nan 8.190 nan 0.000 0.444 335 I N 0.611 121.196 120.570 0.026 0.000 2.151 335 I HA -0.247 3.926 4.170 0.004 0.000 0.243 335 I C 2.589 178.659 176.117 -0.079 0.000 1.080 335 I CA 1.906 63.153 61.300 -0.089 0.000 1.339 335 I CB -0.985 36.752 38.000 -0.439 0.000 1.039 335 I HN 0.440 nan 8.210 nan 0.000 0.409 336 G N 0.384 109.081 108.800 -0.172 0.000 2.442 336 G HA2 -0.321 3.641 3.960 0.004 0.000 0.219 336 G HA3 -0.321 3.641 3.960 0.004 0.000 0.219 336 G C 1.605 176.492 174.900 -0.021 0.000 1.141 336 G CA 0.661 45.674 45.100 -0.145 0.000 0.763 336 G HN 0.377 nan 8.290 nan 0.000 0.554 337 F N 0.594 120.462 119.950 -0.137 0.000 2.095 337 F HA -0.096 4.433 4.527 0.003 0.000 0.298 337 F C 2.432 178.194 175.800 -0.064 0.000 1.104 337 F CA 1.318 59.233 58.000 -0.142 0.000 1.232 337 F CB -0.190 38.656 39.000 -0.256 0.000 0.987 337 F HN 0.167 nan 8.300 nan 0.000 0.475 338 Y N 0.811 121.169 120.300 0.098 0.000 2.293 338 Y HA -0.094 4.459 4.550 0.005 0.000 0.291 338 Y C 2.337 178.171 175.900 -0.110 0.000 1.137 338 Y CA 1.216 59.302 58.100 -0.024 0.000 1.202 338 Y CB -0.936 37.654 38.460 0.216 0.000 0.990 338 Y HN 0.069 nan 8.280 nan 0.000 0.537 339 K N -0.193 120.278 120.400 0.120 0.000 2.097 339 K HA -0.216 4.106 4.320 0.004 0.000 0.206 339 K C 2.011 178.583 176.600 -0.047 0.000 1.049 339 K CA 1.552 57.865 56.287 0.043 0.000 0.933 339 K CB -0.071 32.455 32.500 0.043 0.000 0.717 339 K HN 0.113 nan 8.250 nan 0.000 0.442 340 E N 1.469 121.606 120.200 -0.106 0.000 2.072 340 E HA -0.161 4.191 4.350 0.004 0.000 0.191 340 E C 1.501 178.004 176.600 -0.162 0.000 0.985 340 E CA 1.379 57.702 56.400 -0.129 0.000 0.801 340 E CB -0.146 29.468 29.700 -0.143 0.000 0.750 340 E HN 0.160 nan 8.360 nan 0.000 0.452 341 N N -0.233 118.311 118.700 -0.260 0.000 2.061 341 N HA -0.147 4.596 4.740 0.004 0.000 0.193 341 N C 1.712 177.167 175.510 -0.091 0.000 1.030 341 N CA 2.054 54.990 53.050 -0.190 0.000 0.856 341 N CB -0.918 37.452 38.487 -0.195 0.000 1.023 341 N HN 0.250 nan 8.380 nan 0.000 0.424 342 T N 1.531 116.029 114.554 -0.094 0.000 2.720 342 T HA -0.080 4.272 4.350 0.004 0.000 0.268 342 T C 1.536 176.221 174.700 -0.025 0.000 1.037 342 T CA 1.090 63.147 62.100 -0.072 0.000 1.144 342 T CB -0.306 68.501 68.868 -0.101 0.000 0.864 342 T HN 0.257 nan 8.240 nan 0.000 0.444 343 N N 1.298 119.982 118.700 -0.028 0.000 2.094 343 N HA -0.034 4.709 4.740 0.004 0.000 0.191 343 N C 1.858 177.372 175.510 0.006 0.000 1.023 343 N CA 1.022 54.067 53.050 -0.009 0.000 0.857 343 N CB -0.515 37.962 38.487 -0.017 0.000 1.013 343 N HN 0.419 nan 8.380 nan 0.000 0.426 344 I N 0.766 121.334 120.570 -0.003 0.000 2.226 344 I HA -0.216 3.957 4.170 0.004 0.000 0.245 344 I C 2.000 178.149 176.117 0.054 0.000 1.100 344 I CA 0.903 62.211 61.300 0.013 0.000 1.374 344 I CB -0.203 37.794 38.000 -0.004 0.000 1.057 344 I HN 0.043 nan 8.210 nan 0.000 0.413 345 I N 0.566 121.186 120.570 0.084 0.000 2.202 345 I HA -0.275 3.897 4.170 0.004 0.000 0.242 345 I C 2.476 178.726 176.117 0.221 0.000 1.091 345 I CA 1.543 62.955 61.300 0.186 0.000 1.368 345 I CB -0.279 37.847 38.000 0.210 0.000 1.058 345 I HN 0.122 nan 8.210 nan 0.000 0.410 346 I N 0.863 121.512 120.570 0.130 0.000 2.163 346 I HA -0.331 3.841 4.170 0.004 0.000 0.243 346 I C 2.117 178.294 176.117 0.100 0.000 1.085 346 I CA 1.515 62.880 61.300 0.108 0.000 1.347 346 I CB -0.553 37.473 38.000 0.043 0.000 1.044 346 I HN 0.247 nan 8.210 nan 0.000 0.408 347 D N 0.401 120.838 120.400 0.062 0.000 2.123 347 D HA -0.154 4.488 4.640 0.004 0.000 0.196 347 D C 2.204 178.525 176.300 0.034 0.000 0.992 347 D CA 1.619 55.643 54.000 0.040 0.000 0.833 347 D CB -0.520 40.293 40.800 0.023 0.000 0.954 347 D HN 0.298 nan 8.370 nan 0.000 0.455 348 T N 0.330 114.900 114.554 0.026 0.000 2.652 348 T HA -0.146 4.206 4.350 0.004 0.000 0.267 348 T C 1.819 176.452 174.700 -0.112 0.000 1.039 348 T CA 0.928 62.994 62.100 -0.058 0.000 1.153 348 T CB -0.489 68.319 68.868 -0.100 0.000 0.863 348 T HN 0.089 nan 8.240 nan 0.000 0.428 349 F N 1.651 121.604 119.950 0.006 0.000 2.259 349 F HA -0.064 4.465 4.527 0.004 0.000 0.298 349 F C 2.927 178.744 175.800 0.029 0.000 1.088 349 F CA 1.309 59.291 58.000 -0.031 0.000 1.358 349 F CB -1.047 37.840 39.000 -0.187 0.000 1.040 349 F HN 0.253 nan 8.300 nan 0.000 0.505 350 T N -2.668 111.977 114.554 0.153 0.000 2.777 350 T HA -0.193 4.159 4.350 0.004 0.000 0.266 350 T C 2.254 176.979 174.700 0.042 0.000 1.040 350 T CA 1.311 63.453 62.100 0.070 0.000 1.141 350 T CB -1.005 67.882 68.868 0.032 0.000 0.868 350 T HN 0.303 nan 8.240 nan 0.000 0.444 351 S N 1.926 117.646 115.700 0.034 0.000 2.399 351 S HA 0.040 4.512 4.470 0.004 0.000 0.231 351 S C 1.944 176.554 174.600 0.016 0.000 1.022 351 S CA 0.791 58.999 58.200 0.015 0.000 0.983 351 S CB -0.968 62.236 63.200 0.006 0.000 0.803 351 S HN 0.564 nan 8.310 nan 0.000 0.480 352 L N 1.052 122.301 121.223 0.043 0.000 2.599 352 L HA 0.296 4.638 4.340 0.004 0.000 0.230 352 L C 1.830 178.674 176.870 -0.043 0.000 1.141 352 L CA 0.379 55.253 54.840 0.057 0.000 0.877 352 L CB -0.596 41.560 42.059 0.162 0.000 1.009 352 L HN 0.638 nan 8.230 nan 0.000 0.447 353 G N -1.440 107.328 108.800 -0.054 0.000 2.141 353 G HA2 -0.309 3.653 3.960 0.004 0.000 0.242 353 G HA3 -0.309 3.653 3.960 0.004 0.000 0.242 353 G C -0.030 174.702 174.900 -0.280 0.000 0.982 353 G CA -0.471 44.532 45.100 -0.162 0.000 0.662 353 G HN 0.231 nan 8.290 nan 0.000 0.527 354 Y N 1.177 121.393 120.300 -0.140 0.000 2.304 354 Y HA 0.424 4.976 4.550 0.003 0.000 0.327 354 Y C 0.747 176.521 175.900 -0.209 0.000 1.209 354 Y CA -0.383 57.579 58.100 -0.230 0.000 1.299 354 Y CB 0.658 38.941 38.460 -0.295 0.000 1.249 354 Y HN 0.052 nan 8.280 nan 0.000 0.519 355 D N 2.194 122.553 120.400 -0.068 0.000 2.358 355 D HA 0.244 4.886 4.640 0.004 0.000 0.258 355 D C -0.861 175.262 176.300 -0.296 0.000 1.223 355 D CA 0.269 54.171 54.000 -0.163 0.000 0.886 355 D CB 0.743 41.555 40.800 0.020 0.000 1.120 355 D HN 0.108 nan 8.370 nan 0.000 0.482 356 V N 3.575 123.213 119.914 -0.459 0.000 2.540 356 V HA 0.423 4.545 4.120 0.004 0.000 0.302 356 V C -0.653 175.130 176.094 -0.519 0.000 1.035 356 V CA -0.809 61.278 62.300 -0.356 0.000 0.873 356 V CB 1.026 32.759 31.823 -0.149 0.000 0.992 356 V HN 0.353 nan 8.190 nan 0.000 0.428 357 Y N 1.410 121.746 120.300 0.059 0.000 2.633 357 Y HA 0.839 5.391 4.550 0.004 0.000 0.339 357 Y C 0.936 176.800 175.900 -0.060 0.000 1.045 357 Y CA 0.263 58.379 58.100 0.026 0.000 1.098 357 Y CB 1.787 40.265 38.460 0.030 0.000 1.296 357 Y HN 0.998 nan 8.280 nan 0.000 0.494 358 G N 0.423 109.235 108.800 0.020 0.000 2.569 358 G HA2 0.160 4.122 3.960 0.004 0.000 0.259 358 G HA3 0.160 4.122 3.960 0.004 0.000 0.259 358 G C 0.885 175.761 174.900 -0.041 0.000 1.263 358 G CA 0.383 45.434 45.100 -0.083 0.000 0.928 358 G HN 2.008 nan 8.290 nan 0.000 0.572 359 G N -1.609 107.149 108.800 -0.070 0.000 2.189 359 G HA2 -0.150 3.812 3.960 0.004 0.000 0.267 359 G HA3 -0.150 3.812 3.960 0.004 0.000 0.267 359 G C 1.141 176.020 174.900 -0.036 0.000 0.975 359 G CA 1.948 47.011 45.100 -0.061 0.000 0.644 359 G HN 1.695 nan 8.290 nan 0.000 0.537 360 K N 0.129 120.515 120.400 -0.023 0.000 2.262 360 K HA 0.216 4.538 4.320 0.004 0.000 0.200 360 K C 1.530 178.144 176.600 0.024 0.000 1.058 360 K CA 1.231 57.522 56.287 0.006 0.000 0.974 360 K CB -0.015 32.495 32.500 0.018 0.000 0.910 360 K HN 0.223 nan 8.250 nan 0.000 0.484 361 N N 0.167 118.876 118.700 0.015 0.000 2.235 361 N HA 0.292 5.034 4.740 0.004 0.000 0.231 361 N C -1.173 174.375 175.510 0.064 0.000 1.177 361 N CA 0.357 53.442 53.050 0.059 0.000 0.874 361 N CB 1.616 40.135 38.487 0.054 0.000 1.097 361 N HN 0.208 nan 8.380 nan 0.000 0.518 362 A N 0.692 123.489 122.820 -0.038 0.000 2.608 362 A HA 0.514 4.836 4.320 0.004 0.000 0.292 362 A C -2.623 174.705 177.584 -0.426 0.000 1.066 362 A CA -0.844 51.040 52.037 -0.255 0.000 0.676 362 A CB 1.564 20.380 19.000 -0.307 0.000 1.277 362 A HN -0.170 nan 8.150 nan 0.000 0.413 363 P HA 0.252 nan 4.420 nan 0.000 0.249 363 P C -1.039 175.623 177.300 -1.063 0.000 1.544 363 P CA 0.453 62.954 63.100 -0.998 0.000 0.932 363 P CB -0.442 30.322 31.700 -1.559 0.000 1.524 364 Y N -1.036 118.995 120.300 -0.449 0.000 2.446 364 Y HA 0.408 4.961 4.550 0.004 0.000 0.345 364 Y C 0.302 176.068 175.900 -0.223 0.000 0.984 364 Y CA -1.434 56.465 58.100 -0.335 0.000 1.058 364 Y CB 2.037 40.250 38.460 -0.411 0.000 1.220 364 Y HN -0.347 nan 8.280 nan 0.000 0.455 365 V N 2.645 122.585 119.914 0.044 0.000 2.495 365 V HA 0.256 4.378 4.120 0.004 0.000 0.298 365 V C -1.020 175.126 176.094 0.086 0.000 1.031 365 V CA -1.134 61.177 62.300 0.018 0.000 0.871 365 V CB 1.962 33.773 31.823 -0.020 0.000 0.988 365 V HN 0.868 nan 8.190 nan 0.000 0.432 366 W N 5.878 127.085 121.300 -0.155 0.000 2.299 366 W HA 0.641 5.303 4.660 0.003 0.000 0.319 366 W C -1.535 175.020 176.519 0.060 0.000 1.008 366 W CA -0.661 56.617 57.345 -0.112 0.000 1.384 366 W CB 1.704 31.016 29.460 -0.247 0.000 1.220 366 W HN 0.387 nan 8.180 nan 0.000 0.402 367 V N 5.672 125.481 119.914 -0.176 0.000 2.427 367 V HA 0.071 4.193 4.120 0.004 0.000 0.286 367 V C 0.098 176.060 176.094 -0.221 0.000 1.034 367 V CA -0.525 61.574 62.300 -0.337 0.000 0.893 367 V CB 1.144 32.463 31.823 -0.840 0.000 0.982 367 V HN 0.339 nan 8.190 nan 0.000 0.452 368 H N 4.479 123.359 119.070 -0.316 0.000 2.742 368 H HA 0.391 4.949 4.556 0.004 0.000 0.302 368 H C -1.034 173.961 175.328 -0.555 0.000 1.069 368 H CA -1.058 54.650 56.048 -0.566 0.000 1.446 368 H CB 0.454 30.042 29.762 -0.290 0.000 1.462 368 H HN 0.468 nan 8.280 nan 0.000 0.499 369 F N 7.593 127.286 119.950 -0.428 0.000 2.389 369 F HA 0.265 4.794 4.527 0.004 0.000 0.327 369 F C -1.973 173.575 175.800 -0.421 0.000 1.204 369 F CA -2.034 55.769 58.000 -0.329 0.000 1.209 369 F CB 0.800 39.655 39.000 -0.241 0.000 1.460 369 F HN 0.463 nan 8.300 nan 0.000 0.537 370 P HA -0.017 nan 4.420 nan 0.000 0.272 370 P C 0.321 177.514 177.300 -0.179 0.000 1.223 370 P CA 0.276 63.075 63.100 -0.502 0.000 0.784 370 P CB 0.869 32.165 31.700 -0.673 0.000 0.923 371 N N -0.364 118.277 118.700 -0.099 0.000 2.850 371 N HA -0.172 4.570 4.740 0.004 0.000 0.249 371 N C -0.741 174.771 175.510 0.004 0.000 1.060 371 N CA 0.644 53.673 53.050 -0.034 0.000 0.825 371 N CB -0.417 38.050 38.487 -0.034 0.000 1.132 371 N HN 0.617 nan 8.380 nan 0.000 0.564 372 Q N 0.254 120.059 119.800 0.010 0.000 2.423 372 Q HA 0.399 4.741 4.340 0.004 0.000 0.278 372 Q C -0.388 175.628 176.000 0.027 0.000 1.097 372 Q CA -0.672 55.151 55.803 0.034 0.000 0.809 372 Q CB 1.981 30.753 28.738 0.056 0.000 1.391 372 Q HN 0.266 nan 8.270 nan 0.000 0.428 373 S N -0.122 115.605 115.700 0.044 0.000 2.545 373 S HA 0.101 4.573 4.470 0.004 0.000 0.275 373 S C 0.984 175.609 174.600 0.042 0.000 1.299 373 S CA 0.013 58.252 58.200 0.065 0.000 1.048 373 S CB 1.111 64.373 63.200 0.104 0.000 0.938 373 S HN 0.726 nan 8.310 nan 0.000 0.496 374 S N 2.827 118.536 115.700 0.015 0.000 2.399 374 S HA -0.138 4.335 4.470 0.004 0.000 0.231 374 S C 1.270 175.823 174.600 -0.078 0.000 1.022 374 S CA 0.720 58.868 58.200 -0.086 0.000 0.983 374 S CB -0.960 62.164 63.200 -0.126 0.000 0.803 374 S HN 0.903 nan 8.310 nan 0.000 0.480 375 W N 2.249 123.553 121.300 0.007 0.000 2.402 375 W HA 0.008 4.671 4.660 0.004 0.000 0.286 375 W C 1.986 178.560 176.519 0.092 0.000 1.221 375 W CA 0.709 58.072 57.345 0.030 0.000 1.257 375 W CB -0.186 29.262 29.460 -0.019 0.000 1.120 375 W HN 0.266 nan 8.180 nan 0.000 0.551 376 D N -0.412 120.138 120.400 0.251 0.000 2.117 376 D HA -0.154 4.488 4.640 0.004 0.000 0.198 376 D C 2.269 178.607 176.300 0.064 0.000 0.982 376 D CA 1.374 55.464 54.000 0.151 0.000 0.828 376 D CB -0.708 40.151 40.800 0.098 0.000 0.967 376 D HN -0.018 nan 8.370 nan 0.000 0.464 377 V N 1.078 120.967 119.914 -0.041 0.000 2.343 377 V HA -0.225 3.897 4.120 0.004 0.000 0.247 377 V C 2.175 178.165 176.094 -0.173 0.000 1.051 377 V CA 1.284 63.443 62.300 -0.236 0.000 1.036 377 V CB -0.654 30.795 31.823 -0.622 0.000 0.654 377 V HN 0.099 nan 8.190 nan 0.000 0.451 378 F N 1.880 121.707 119.950 -0.205 0.000 2.063 378 F HA -0.289 4.241 4.527 0.004 0.000 0.298 378 F C 2.300 178.078 175.800 -0.037 0.000 1.109 378 F CA 2.040 59.959 58.000 -0.134 0.000 1.212 378 F CB -0.655 38.256 39.000 -0.149 0.000 0.973 378 F HN 0.073 nan 8.300 nan 0.000 0.480 379 A N -0.095 122.771 122.820 0.077 0.000 1.902 379 A HA -0.239 4.083 4.320 0.004 0.000 0.217 379 A C 2.267 179.781 177.584 -0.117 0.000 1.181 379 A CA 1.761 53.790 52.037 -0.014 0.000 0.623 379 A CB -1.112 18.003 19.000 0.191 0.000 0.818 379 A HN 0.678 nan 8.150 nan 0.000 0.443 380 E N 0.044 120.195 120.200 -0.082 0.000 2.031 380 E HA -0.187 4.166 4.350 0.004 0.000 0.193 380 E C 1.922 178.423 176.600 -0.166 0.000 0.994 380 E CA 1.445 57.791 56.400 -0.089 0.000 0.800 380 E CB -0.298 29.377 29.700 -0.043 0.000 0.752 380 E HN 0.633 nan 8.360 nan 0.000 0.447 381 I N 0.802 121.256 120.570 -0.193 0.000 2.163 381 I HA -0.260 3.912 4.170 0.004 0.000 0.243 381 I C 2.659 178.613 176.117 -0.271 0.000 1.085 381 I CA 0.647 61.843 61.300 -0.174 0.000 1.347 381 I CB -0.296 37.651 38.000 -0.088 0.000 1.044 381 I HN 0.260 nan 8.210 nan 0.000 0.408 382 L N 1.168 122.133 121.223 -0.429 0.000 2.017 382 L HA -0.221 4.121 4.340 0.004 0.000 0.208 382 L C 2.429 178.955 176.870 -0.573 0.000 1.073 382 L CA 2.039 56.533 54.840 -0.577 0.000 0.745 382 L CB -0.739 40.855 42.059 -0.774 0.000 0.894 382 L HN 0.207 nan 8.230 nan 0.000 0.432 383 E N -0.014 119.996 120.200 -0.316 0.000 2.023 383 E HA -0.269 4.083 4.350 0.004 0.000 0.196 383 E C 2.171 178.563 176.600 -0.347 0.000 1.003 383 E CA 2.011 58.340 56.400 -0.118 0.000 0.809 383 E CB -0.131 29.569 29.700 -0.000 0.000 0.755 383 E HN 0.416 nan 8.360 nan 0.000 0.449 384 K N -1.130 119.073 120.400 -0.327 0.000 2.116 384 K HA 0.027 4.349 4.320 0.004 0.000 0.203 384 K C 2.001 178.324 176.600 -0.461 0.000 1.052 384 K CA 1.604 57.681 56.287 -0.351 0.000 0.952 384 K CB 0.101 32.460 32.500 -0.235 0.000 0.729 384 K HN 0.382 nan 8.250 nan 0.000 0.446 385 T N -3.238 111.061 114.554 -0.425 0.000 3.010 385 T HA 0.061 4.413 4.350 0.004 0.000 0.257 385 T C -0.058 174.491 174.700 -0.251 0.000 1.020 385 T CA -0.343 61.572 62.100 -0.308 0.000 0.938 385 T CB 0.020 68.784 68.868 -0.174 0.000 1.049 385 T HN 0.198 nan 8.240 nan 0.000 0.522 386 H N -0.198 118.770 119.070 -0.171 0.000 2.820 386 H HA -0.104 4.454 4.556 0.004 0.000 0.295 386 H C -0.530 174.716 175.328 -0.136 0.000 1.187 386 H CA 0.610 56.573 56.048 -0.142 0.000 1.144 386 H CB -2.478 27.285 29.762 0.001 0.000 1.354 386 H HN 0.385 nan 8.280 nan 0.000 0.395 387 V N 1.210 121.067 119.914 -0.096 0.000 2.459 387 V HA 0.339 4.461 4.120 0.004 0.000 0.295 387 V C 0.804 176.871 176.094 -0.045 0.000 1.029 387 V CA -0.844 61.439 62.300 -0.027 0.000 0.874 387 V CB 2.429 34.249 31.823 -0.005 0.000 0.985 387 V HN 0.078 nan 8.190 nan 0.000 0.438 388 V N 4.781 124.706 119.914 0.019 0.000 2.498 388 V HA 0.579 4.701 4.120 0.004 0.000 0.279 388 V C 0.649 176.846 176.094 0.171 0.000 1.048 388 V CA -0.028 62.303 62.300 0.051 0.000 0.967 388 V CB 1.239 33.153 31.823 0.152 0.000 0.988 388 V HN 1.102 nan 8.190 nan 0.000 0.473 389 T N 0.976 115.664 114.554 0.224 0.000 2.676 389 T HA 0.626 4.978 4.350 0.004 0.000 0.269 389 T C -0.321 174.595 174.700 0.360 0.000 0.952 389 T CA -0.744 61.515 62.100 0.266 0.000 1.040 389 T CB 1.989 70.953 68.868 0.161 0.000 1.352 389 T HN 0.502 nan 8.240 nan 0.000 0.554 390 T N 3.043 117.734 114.554 0.229 0.000 2.840 390 T HA 0.564 4.916 4.350 0.004 0.000 0.287 390 T C -2.895 171.797 174.700 -0.013 0.000 0.991 390 T CA -1.146 61.012 62.100 0.095 0.000 0.964 390 T CB 1.590 70.615 68.868 0.262 0.000 0.954 390 T HN 0.551 nan 8.240 nan 0.000 0.438 391 P HA 0.166 nan 4.420 nan 0.000 0.271 391 P C 1.090 178.299 177.300 -0.152 0.000 1.216 391 P CA -0.119 62.698 63.100 -0.471 0.000 0.771 391 P CB 0.903 31.841 31.700 -1.269 0.000 0.864 392 G N 2.904 111.732 108.800 0.048 0.000 2.442 392 G HA2 -0.272 3.690 3.960 0.004 0.000 0.219 392 G HA3 -0.272 3.690 3.960 0.004 0.000 0.219 392 G C 1.555 176.672 174.900 0.361 0.000 1.141 392 G CA 1.010 46.356 45.100 0.411 0.000 0.763 392 G HN 0.603 nan 8.290 nan 0.000 0.554 393 S N 0.492 116.243 115.700 0.084 0.000 2.469 393 S HA 0.064 4.536 4.470 0.004 0.000 0.238 393 S C 2.352 176.963 174.600 0.018 0.000 0.998 393 S CA 1.211 59.466 58.200 0.091 0.000 0.957 393 S CB -0.513 62.750 63.200 0.105 0.000 0.764 393 S HN 0.416 nan 8.310 nan 0.000 0.514 394 G N 0.183 108.856 108.800 -0.212 0.000 2.535 394 G HA2 0.002 3.964 3.960 0.004 0.000 0.218 394 G HA3 0.002 3.964 3.960 0.004 0.000 0.218 394 G C 0.601 175.173 174.900 -0.547 0.000 1.122 394 G CA 0.267 45.110 45.100 -0.429 0.000 0.769 394 G HN 0.628 nan 8.290 nan 0.000 0.549 395 F N 0.754 120.647 119.950 -0.095 0.000 2.639 395 F HA 0.468 4.998 4.527 0.004 0.000 0.300 395 F C 1.319 177.133 175.800 0.023 0.000 1.109 395 F CA 0.208 58.161 58.000 -0.078 0.000 1.335 395 F CB 0.545 39.478 39.000 -0.111 0.000 1.014 395 F HN 0.296 nan 8.300 nan 0.000 0.537 396 G N 1.009 109.926 108.800 0.197 0.000 2.497 396 G HA2 -0.105 3.857 3.960 0.004 0.000 0.686 396 G HA3 -0.105 3.857 3.960 0.004 0.000 0.686 396 G C -2.264 172.742 174.900 0.178 0.000 1.288 396 G CA -0.751 44.486 45.100 0.229 0.000 0.899 396 G HN -0.122 nan 8.290 nan 0.000 0.608 397 P HA -0.043 nan 4.420 nan 0.000 0.220 397 P C 1.863 179.226 177.300 0.104 0.000 1.148 397 P CA 1.921 65.052 63.100 0.051 0.000 0.803 397 P CB -0.168 31.476 31.700 -0.092 0.000 0.782 398 G N -0.037 108.838 108.800 0.124 0.000 2.559 398 G HA2 -0.103 3.859 3.960 0.004 0.000 0.216 398 G HA3 -0.103 3.859 3.960 0.004 0.000 0.216 398 G C 1.596 176.653 174.900 0.261 0.000 1.126 398 G CA 0.642 45.834 45.100 0.153 0.000 0.778 398 G HN 0.420 nan 8.290 nan 0.000 0.543 399 G N -0.320 108.673 108.800 0.321 0.000 2.880 399 G HA2 0.173 4.135 3.960 0.004 0.000 0.209 399 G HA3 0.173 4.135 3.960 0.004 0.000 0.209 399 G C 0.508 175.665 174.900 0.429 0.000 1.157 399 G CA -0.093 45.323 45.100 0.526 0.000 0.779 399 G HN 0.404 nan 8.290 nan 0.000 0.539 400 E N 0.430 120.811 120.200 0.301 0.000 2.415 400 E HA 0.394 4.746 4.350 0.004 0.000 0.263 400 E C 1.302 178.030 176.600 0.212 0.000 0.995 400 E CA 0.848 57.372 56.400 0.205 0.000 0.915 400 E CB 0.309 30.096 29.700 0.145 0.000 0.951 400 E HN 0.379 nan 8.360 nan 0.000 0.449 401 G N 2.945 111.794 108.800 0.082 0.000 2.175 401 G HA2 -0.245 3.717 3.960 0.004 0.000 0.244 401 G HA3 -0.245 3.717 3.960 0.004 0.000 0.244 401 G C -0.148 174.585 174.900 -0.279 0.000 0.982 401 G CA 0.091 45.153 45.100 -0.062 0.000 0.641 401 G HN 0.361 nan 8.290 nan 0.000 0.527 402 F N -0.712 119.118 119.950 -0.200 0.000 2.593 402 F HA 0.776 5.305 4.527 0.003 0.000 0.320 402 F C 0.199 175.698 175.800 -0.502 0.000 1.060 402 F CA -1.208 56.447 58.000 -0.576 0.000 0.940 402 F CB 2.410 40.387 39.000 -1.706 0.000 1.268 402 F HN 0.006 nan 8.300 nan 0.000 0.475 403 V N 1.994 121.760 119.914 -0.247 0.000 2.656 403 V HA 0.483 4.605 4.120 0.004 0.000 0.307 403 V C -0.514 175.541 176.094 -0.066 0.000 1.051 403 V CA -0.997 61.213 62.300 -0.149 0.000 0.893 403 V CB 2.007 33.714 31.823 -0.193 0.000 0.999 403 V HN 0.678 nan 8.190 nan 0.000 0.426 404 R N 3.088 123.669 120.500 0.136 0.000 2.297 404 R HA 0.683 5.025 4.340 0.004 0.000 0.308 404 R C -1.507 174.863 176.300 0.116 0.000 1.029 404 R CA -0.291 55.929 56.100 0.199 0.000 0.929 404 R CB 1.508 31.875 30.300 0.113 0.000 1.046 404 R HN 0.536 nan 8.270 nan 0.000 0.461 405 V N 3.559 123.526 119.914 0.089 0.000 2.409 405 V HA 0.192 4.314 4.120 0.004 0.000 0.291 405 V C 0.131 176.333 176.094 0.179 0.000 1.020 405 V CA -0.614 61.759 62.300 0.122 0.000 0.848 405 V CB 1.476 33.337 31.823 0.062 0.000 0.990 405 V HN 0.833 nan 8.190 nan 0.000 0.430 406 S N 3.822 119.659 115.700 0.228 0.000 2.562 406 S HA 0.557 5.029 4.470 0.004 0.000 0.275 406 S C 1.021 175.621 174.600 -0.001 0.000 1.281 406 S CA 0.149 58.462 58.200 0.188 0.000 1.045 406 S CB 1.547 64.953 63.200 0.344 0.000 0.962 406 S HN 1.010 nan 8.310 nan 0.000 0.503 407 A N 4.358 126.997 122.820 -0.302 0.000 2.275 407 A HA 0.361 4.683 4.320 0.004 0.000 0.212 407 A C -0.000 177.438 177.584 -0.243 0.000 1.201 407 A CA -0.324 51.556 52.037 -0.262 0.000 0.843 407 A CB -0.352 18.457 19.000 -0.319 0.000 0.873 407 A HN 0.709 nan 8.150 nan 0.000 0.492 408 F N 0.791 120.678 119.950 -0.106 0.000 2.471 408 F HA 0.497 5.027 4.527 0.004 0.000 0.365 408 F C 1.081 176.925 175.800 0.072 0.000 1.095 408 F CA 0.467 58.377 58.000 -0.150 0.000 1.174 408 F CB 0.551 39.362 39.000 -0.314 0.000 1.105 408 F HN 0.211 nan 8.300 nan 0.000 0.535 409 G N 1.961 111.010 108.800 0.415 0.000 2.387 409 G HA2 0.196 4.159 3.960 0.004 0.000 0.294 409 G HA3 0.196 4.159 3.960 0.004 0.000 0.294 409 G C -1.660 173.464 174.900 0.373 0.000 1.509 409 G CA -1.099 44.150 45.100 0.249 0.000 0.806 409 G HN 0.422 nan 8.290 nan 0.000 0.546 410 H N 0.219 119.492 119.070 0.340 0.000 2.852 410 H HA 0.170 4.728 4.556 0.003 0.000 0.362 410 H C 1.694 177.213 175.328 0.319 0.000 1.122 410 H CA 0.192 56.440 56.048 0.334 0.000 1.419 410 H CB 1.365 31.243 29.762 0.194 0.000 1.401 410 H HN 0.629 nan 8.280 nan 0.000 0.609 411 R N 1.596 122.413 120.500 0.527 0.000 2.083 411 R HA -0.140 4.202 4.340 0.004 0.000 0.237 411 R C 1.564 177.970 176.300 0.177 0.000 1.137 411 R CA 1.539 57.815 56.100 0.294 0.000 0.951 411 R CB -0.170 30.316 30.300 0.311 0.000 0.851 411 R HN 0.578 nan 8.270 nan 0.000 0.434 412 E N 0.402 120.707 120.200 0.175 0.000 2.160 412 E HA -0.146 4.207 4.350 0.004 0.000 0.195 412 E C 1.646 178.305 176.600 0.099 0.000 0.991 412 E CA 1.045 57.511 56.400 0.110 0.000 0.810 412 E CB -0.392 29.360 29.700 0.088 0.000 0.742 412 E HN 0.372 nan 8.360 nan 0.000 0.466 413 N N 0.541 119.330 118.700 0.148 0.000 2.188 413 N HA -0.088 4.655 4.740 0.004 0.000 0.184 413 N C 1.786 177.333 175.510 0.061 0.000 1.018 413 N CA 0.565 53.680 53.050 0.109 0.000 0.858 413 N CB -0.159 38.417 38.487 0.148 0.000 0.989 413 N HN 0.147 nan 8.380 nan 0.000 0.426 414 I N 1.061 121.681 120.570 0.083 0.000 2.179 414 I HA -0.179 3.994 4.170 0.004 0.000 0.242 414 I C 2.167 178.290 176.117 0.010 0.000 1.088 414 I CA 0.832 62.162 61.300 0.051 0.000 1.357 414 I CB -1.126 36.903 38.000 0.048 0.000 1.051 414 I HN 0.106 nan 8.210 nan 0.000 0.409 415 L N 0.278 121.511 121.223 0.016 0.000 2.046 415 L HA -0.221 4.122 4.340 0.004 0.000 0.208 415 L C 2.608 179.454 176.870 -0.040 0.000 1.077 415 L CA 1.375 56.212 54.840 -0.005 0.000 0.747 415 L CB -0.540 41.526 42.059 0.011 0.000 0.896 415 L HN 0.211 nan 8.230 nan 0.000 0.432 416 E N 0.659 120.837 120.200 -0.037 0.000 2.051 416 E HA -0.204 4.149 4.350 0.004 0.000 0.192 416 E C 2.123 178.624 176.600 -0.166 0.000 0.991 416 E CA 1.540 57.897 56.400 -0.072 0.000 0.799 416 E CB -0.171 29.507 29.700 -0.037 0.000 0.748 416 E HN 0.334 nan 8.360 nan 0.000 0.449 417 A N 0.098 122.795 122.820 -0.206 0.000 1.917 417 A HA -0.254 4.068 4.320 0.004 0.000 0.219 417 A C 2.604 179.755 177.584 -0.720 0.000 1.182 417 A CA 1.766 53.520 52.037 -0.472 0.000 0.633 417 A CB -1.177 17.614 19.000 -0.348 0.000 0.819 417 A HN 0.531 nan 8.150 nan 0.000 0.448 418 C N -0.669 118.440 119.300 -0.319 0.000 2.440 418 C HA -0.037 4.425 4.460 0.004 0.000 0.278 418 C C 2.866 177.775 174.990 -0.136 0.000 1.295 418 C CA 1.068 59.999 59.018 -0.144 0.000 1.738 418 C CB -1.331 26.404 27.740 -0.009 0.000 1.987 418 C HN 0.842 nan 8.230 nan 0.000 0.492 419 R N 1.471 121.890 120.500 -0.136 0.000 2.115 419 R HA -0.055 4.287 4.340 0.004 0.000 0.230 419 R C 2.042 178.269 176.300 -0.122 0.000 1.111 419 R CA 1.421 57.463 56.100 -0.098 0.000 0.976 419 R CB -0.504 29.755 30.300 -0.067 0.000 0.870 419 R HN 0.457 nan 8.270 nan 0.000 0.445 420 R N -0.155 120.218 120.500 -0.212 0.000 2.075 420 R HA -0.028 4.314 4.340 0.004 0.000 0.232 420 R C 1.996 178.209 176.300 -0.146 0.000 1.126 420 R CA 1.542 57.513 56.100 -0.214 0.000 0.963 420 R CB -0.431 29.697 30.300 -0.287 0.000 0.858 420 R HN 0.183 nan 8.270 nan 0.000 0.435 421 F N 1.618 121.499 119.950 -0.115 0.000 2.120 421 F HA -0.191 4.338 4.527 0.003 0.000 0.300 421 F C 2.187 177.925 175.800 -0.102 0.000 1.095 421 F CA 1.161 59.087 58.000 -0.122 0.000 1.249 421 F CB -0.657 38.203 39.000 -0.234 0.000 0.995 421 F HN -0.069 nan 8.300 nan 0.000 0.480 422 K N -0.353 120.086 120.400 0.065 0.000 2.026 422 K HA -0.189 4.133 4.320 0.004 0.000 0.208 422 K C 2.196 178.787 176.600 -0.015 0.000 1.048 422 K CA 1.278 57.577 56.287 0.020 0.000 0.929 422 K CB -0.268 32.226 32.500 -0.011 0.000 0.713 422 K HN 0.176 nan 8.250 nan 0.000 0.439 423 Q N 0.676 120.447 119.800 -0.048 0.000 2.045 423 Q HA -0.203 4.139 4.340 0.004 0.000 0.206 423 Q C 2.268 178.187 176.000 -0.134 0.000 0.991 423 Q CA 1.343 57.099 55.803 -0.079 0.000 0.851 423 Q CB -0.473 28.221 28.738 -0.073 0.000 0.911 423 Q HN 0.237 nan 8.270 nan 0.000 0.418 424 L N -0.629 120.494 121.223 -0.167 0.000 2.046 424 L HA -0.171 4.172 4.340 0.004 0.000 0.208 424 L C 1.437 178.116 176.870 -0.318 0.000 1.077 424 L CA 1.821 56.472 54.840 -0.316 0.000 0.747 424 L CB -0.409 41.336 42.059 -0.523 0.000 0.896 424 L HN 0.139 nan 8.230 nan 0.000 0.432 425 Y N -0.280 119.997 120.300 -0.039 0.000 2.507 425 Y HA 0.136 4.688 4.550 0.003 0.000 0.254 425 Y C 1.978 177.880 175.900 0.003 0.000 1.171 425 Y CA -0.029 58.071 58.100 0.000 0.000 1.238 425 Y CB -0.501 38.006 38.460 0.079 0.000 1.148 425 Y HN 0.295 nan 8.280 nan 0.000 0.525 426 K N -0.569 119.819 120.400 -0.020 0.000 2.113 426 K HA -0.214 4.108 4.320 0.004 0.000 0.208 426 K C 0.658 177.256 176.600 -0.004 0.000 1.047 426 K CA 2.085 58.331 56.287 -0.067 0.000 0.928 426 K CB -0.515 31.908 32.500 -0.129 0.000 0.716 426 K HN 0.342 nan 8.250 nan 0.000 0.446 427 H N -0.332 118.839 119.070 0.168 0.000 2.539 427 H HA 0.164 4.723 4.556 0.004 0.000 0.267 427 H C 0.233 175.610 175.328 0.080 0.000 0.982 427 H CA 0.077 56.186 56.048 0.102 0.000 1.146 427 H CB -0.485 29.314 29.762 0.062 0.000 1.382 427 H HN 0.299 nan 8.280 nan 0.000 0.577 428 H N 0.000 119.145 119.070 0.124 0.000 2.539 428 H HA 0.000 4.558 4.556 0.004 0.000 0.296 428 H CA 0.000 56.082 56.048 0.056 0.000 1.023 428 H CB 0.000 29.830 29.762 0.114 0.000 1.292 428 H HN 0.000 nan 8.280 nan 0.000 0.496