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 1al8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEITNVNEYE AIAKQKLPKM VYDYYASGAE DQWTLAENRN AFSRILFRPR DATA SEQUENCE ILIDVTNIDM TTTILGFKIS MPIMIAPTAM QKMAHPEGEY ATARAASAAG DATA SEQUENCE TIMTLSSWAT SSVEEVASTG PGIRFFQLYV YKDRNVVAQL VRRAERAGFK DATA SEQUENCE AIALTVDTPR LXXXXXXIKN RFVLPPFLTL KNFEGIDLXX XXXXXXXGLS DATA SEQUENCE SYVAGQIDRS LSWKDVAWLQ TITSLPILVK GVITAEDARL AVQHGAAGII DATA SEQUENCE VSNHGARQLD YVPATIMALE EVVKAAQGRI PVFLDGGVRR GTDVFKALAL DATA SEQUENCE GAAGVFIGRP VVFSLAAEGE AGVKKVLQMM RDEFELTMAL SGCRSLKEIS DATA SEQUENCE RSHIAADWD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 2.067 122.234 120.200 -0.055 0.000 2.179 2 E HA 0.604 4.953 4.350 -0.002 0.000 0.275 2 E C -1.418 175.116 176.600 -0.110 0.000 0.945 2 E CA -0.504 55.855 56.400 -0.068 0.000 0.792 2 E CB 2.340 32.011 29.700 -0.048 0.000 1.125 2 E HN 0.381 nan 8.360 nan 0.000 0.397 3 I N 2.617 123.093 120.570 -0.157 0.000 2.291 3 I HA 0.065 4.234 4.170 -0.002 0.000 0.290 3 I C 1.590 177.614 176.117 -0.155 0.000 1.050 3 I CA 0.039 61.193 61.300 -0.243 0.000 1.245 3 I CB 0.932 38.621 38.000 -0.517 0.000 1.405 3 I HN 0.427 nan 8.210 nan 0.000 0.478 4 T N 1.363 115.850 114.554 -0.112 0.000 3.051 4 T HA 0.181 4.530 4.350 -0.002 0.000 0.255 4 T C 0.518 175.186 174.700 -0.053 0.000 1.085 4 T CA 0.250 62.310 62.100 -0.067 0.000 1.109 4 T CB -0.440 68.399 68.868 -0.049 0.000 0.921 4 T HN 0.624 nan 8.240 nan 0.000 0.488 5 N N -1.149 117.509 118.700 -0.070 0.000 2.708 5 N HA 0.396 5.135 4.740 -0.002 0.000 0.257 5 N C 0.438 175.933 175.510 -0.024 0.000 1.373 5 N CA -0.740 52.292 53.050 -0.031 0.000 0.843 5 N CB 1.238 39.717 38.487 -0.014 0.000 1.503 5 N HN -0.214 nan 8.380 nan 0.000 0.504 6 V N 0.977 120.920 119.914 0.049 0.000 2.324 6 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 6 V C 1.605 177.786 176.094 0.145 0.000 1.060 6 V CA 2.338 64.724 62.300 0.142 0.000 1.042 6 V CB -1.253 30.644 31.823 0.123 0.000 0.650 6 V HN 0.748 nan 8.190 nan 0.000 0.450 7 N N -0.388 118.356 118.700 0.074 0.000 2.364 7 N HA -0.166 4.573 4.740 -0.002 0.000 0.183 7 N C 1.721 177.245 175.510 0.022 0.000 1.022 7 N CA 0.992 54.080 53.050 0.063 0.000 0.883 7 N CB -0.121 38.386 38.487 0.035 0.000 0.965 7 N HN 0.625 nan 8.380 nan 0.000 0.438 8 E N -0.261 119.923 120.200 -0.027 0.000 2.152 8 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 8 E C 0.964 177.516 176.600 -0.079 0.000 0.983 8 E CA 0.639 56.985 56.400 -0.088 0.000 0.818 8 E CB -0.032 29.576 29.700 -0.153 0.000 0.758 8 E HN 0.466 nan 8.360 nan 0.000 0.467 9 Y N 1.484 121.787 120.300 0.005 0.000 2.315 9 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 9 Y C 2.280 178.153 175.900 -0.044 0.000 1.154 9 Y CA 1.389 59.504 58.100 0.026 0.000 1.229 9 Y CB -0.216 38.302 38.460 0.096 0.000 0.980 9 Y HN 0.117 nan 8.280 nan 0.000 0.540 10 E N -0.307 119.890 120.200 -0.005 0.000 2.077 10 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 10 E C 2.338 178.773 176.600 -0.275 0.000 0.989 10 E CA 1.111 57.265 56.400 -0.411 0.000 0.800 10 E CB -0.164 29.302 29.700 -0.389 0.000 0.746 10 E HN 0.387 nan 8.360 nan 0.000 0.452 11 A N 0.815 123.543 122.820 -0.153 0.000 1.898 11 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 11 A C 2.168 179.680 177.584 -0.120 0.000 1.181 11 A CA 1.178 53.124 52.037 -0.152 0.000 0.620 11 A CB -0.529 18.410 19.000 -0.102 0.000 0.819 11 A HN 0.334 nan 8.150 nan 0.000 0.442 12 I N -0.310 120.234 120.570 -0.043 0.000 2.252 12 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 12 I C 2.961 179.106 176.117 0.047 0.000 1.102 12 I CA 1.005 62.315 61.300 0.018 0.000 1.385 12 I CB -0.330 37.721 38.000 0.084 0.000 1.064 12 I HN 0.363 nan 8.210 nan 0.000 0.414 13 A N 0.674 123.541 122.820 0.078 0.000 1.902 13 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 13 A C 2.382 180.011 177.584 0.075 0.000 1.181 13 A CA 1.786 53.920 52.037 0.162 0.000 0.623 13 A CB -0.514 18.668 19.000 0.304 0.000 0.818 13 A HN 0.337 nan 8.150 nan 0.000 0.443 14 K N -0.434 119.856 120.400 -0.184 0.000 2.097 14 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 14 K C 2.190 178.647 176.600 -0.238 0.000 1.049 14 K CA 1.643 57.613 56.287 -0.527 0.000 0.933 14 K CB -0.177 31.748 32.500 -0.958 0.000 0.717 14 K HN 0.666 nan 8.250 nan 0.000 0.442 15 Q N 0.329 120.051 119.800 -0.130 0.000 2.046 15 Q HA -0.176 4.163 4.340 -0.002 0.000 0.200 15 Q C 1.860 177.858 176.000 -0.004 0.000 0.975 15 Q CA 1.971 57.737 55.803 -0.062 0.000 0.836 15 Q CB 0.001 28.717 28.738 -0.037 0.000 0.896 15 Q HN 0.402 nan 8.270 nan 0.000 0.428 16 K N -0.412 120.011 120.400 0.038 0.000 2.400 16 K HA 0.124 4.443 4.320 -0.002 0.000 0.194 16 K C 0.486 177.150 176.600 0.107 0.000 1.033 16 K CA 0.130 56.461 56.287 0.073 0.000 1.021 16 K CB 0.265 32.820 32.500 0.093 0.000 0.808 16 K HN 0.023 nan 8.250 nan 0.000 0.505 17 L N 2.444 123.749 121.223 0.137 0.000 2.357 17 L HA 0.373 4.712 4.340 -0.002 0.000 0.273 17 L C -2.223 174.741 176.870 0.155 0.000 1.080 17 L CA -2.665 52.288 54.840 0.189 0.000 0.803 17 L CB 1.008 43.252 42.059 0.308 0.000 1.174 17 L HN -0.100 nan 8.230 nan 0.000 0.443 18 P HA 0.023 nan 4.420 nan 0.000 0.268 18 P C 0.207 177.600 177.300 0.155 0.000 1.205 18 P CA -0.167 63.021 63.100 0.147 0.000 0.771 18 P CB 0.665 32.480 31.700 0.191 0.000 0.858 19 K N 2.555 123.034 120.400 0.131 0.000 2.059 19 K HA -0.209 4.110 4.320 -0.002 0.000 0.212 19 K C 1.701 178.388 176.600 0.145 0.000 1.050 19 K CA 1.873 58.247 56.287 0.145 0.000 0.927 19 K CB -0.250 32.313 32.500 0.105 0.000 0.714 19 K HN 0.413 nan 8.250 nan 0.000 0.447 20 M N 0.280 119.941 119.600 0.102 0.000 2.149 20 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 20 M C 2.151 178.398 176.300 -0.088 0.000 1.064 20 M CA 1.464 56.776 55.300 0.021 0.000 1.102 20 M CB -0.194 32.428 32.600 0.036 0.000 1.369 20 M HN 0.054 nan 8.290 nan 0.000 0.408 21 V N -0.975 118.882 119.914 -0.094 0.000 2.323 21 V HA -0.270 3.849 4.120 -0.002 0.000 0.244 21 V C 2.098 178.086 176.094 -0.176 0.000 1.041 21 V CA 1.803 63.955 62.300 -0.247 0.000 1.025 21 V CB -1.000 30.727 31.823 -0.159 0.000 0.656 21 V HN 0.404 nan 8.190 nan 0.000 0.451 22 Y N 1.712 122.013 120.300 0.002 0.000 2.145 22 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 22 Y C 2.310 178.309 175.900 0.164 0.000 1.145 22 Y CA 2.114 60.322 58.100 0.179 0.000 1.148 22 Y CB -0.411 38.150 38.460 0.170 0.000 0.981 22 Y HN 0.307 nan 8.280 nan 0.000 0.507 23 D N -0.789 119.651 120.400 0.065 0.000 2.149 23 D HA -0.241 4.398 4.640 -0.002 0.000 0.198 23 D C 1.914 178.178 176.300 -0.062 0.000 0.990 23 D CA 1.762 55.757 54.000 -0.007 0.000 0.839 23 D CB -0.808 40.046 40.800 0.090 0.000 0.948 23 D HN 0.578 nan 8.370 nan 0.000 0.460 24 Y N 0.397 120.592 120.300 -0.174 0.000 2.181 24 Y HA -0.283 4.266 4.550 -0.002 0.000 0.288 24 Y C 1.931 177.780 175.900 -0.085 0.000 1.146 24 Y CA 1.371 59.364 58.100 -0.179 0.000 1.164 24 Y CB -0.574 37.695 38.460 -0.319 0.000 0.982 24 Y HN -0.074 nan 8.280 nan 0.000 0.515 25 Y N 0.184 120.233 120.300 -0.418 0.000 2.114 25 Y HA -0.098 4.451 4.550 -0.002 0.000 0.284 25 Y C 2.803 178.483 175.900 -0.367 0.000 1.143 25 Y CA 1.097 58.907 58.100 -0.483 0.000 1.135 25 Y CB -1.387 36.934 38.460 -0.231 0.000 0.980 25 Y HN 0.253 nan 8.280 nan 0.000 0.499 26 A N -0.970 121.785 122.820 -0.108 0.000 2.067 26 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 26 A C 1.655 179.201 177.584 -0.063 0.000 1.156 26 A CA 0.582 52.580 52.037 -0.066 0.000 0.683 26 A CB -0.754 18.073 19.000 -0.287 0.000 0.808 26 A HN 0.239 nan 8.150 nan 0.000 0.455 27 S N -0.771 114.874 115.700 -0.092 0.000 2.563 27 S HA 0.419 4.888 4.470 -0.002 0.000 0.284 27 S C 0.729 175.316 174.600 -0.022 0.000 1.331 27 S CA 0.170 58.345 58.200 -0.041 0.000 1.047 27 S CB 0.515 63.696 63.200 -0.031 0.000 0.859 27 S HN 0.654 nan 8.310 nan 0.000 0.514 28 G N 1.190 109.994 108.800 0.008 0.000 2.990 28 G HA2 0.735 4.694 3.960 -0.002 0.000 0.208 28 G HA3 0.735 4.694 3.960 -0.002 0.000 0.208 28 G C -0.897 174.026 174.900 0.038 0.000 1.334 28 G CA -0.243 44.870 45.100 0.022 0.000 1.024 28 G HN 1.013 nan 8.290 nan 0.000 0.574 29 A N -1.352 121.499 122.820 0.052 0.000 2.312 29 A HA 0.719 5.038 4.320 -0.002 0.000 0.326 29 A C 0.533 178.165 177.584 0.079 0.000 1.172 29 A CA 0.439 52.513 52.037 0.062 0.000 0.821 29 A CB 0.312 19.351 19.000 0.065 0.000 1.166 29 A HN 0.902 nan 8.150 nan 0.000 0.493 30 E N 0.401 120.649 120.200 0.079 0.000 3.360 30 E HA -0.297 4.051 4.350 -0.002 0.000 0.397 30 E C 0.074 176.740 176.600 0.110 0.000 1.549 30 E CA 1.803 58.262 56.400 0.098 0.000 1.539 30 E CB -0.797 28.981 29.700 0.130 0.000 1.621 30 E HN 0.736 nan 8.360 nan 0.000 0.465 31 D N 1.159 121.653 120.400 0.157 0.000 2.350 31 D HA -0.081 4.558 4.640 -0.002 0.000 0.216 31 D C 0.276 176.651 176.300 0.126 0.000 0.968 31 D CA 1.435 55.536 54.000 0.169 0.000 0.894 31 D CB -0.067 40.903 40.800 0.283 0.000 0.909 31 D HN 0.344 nan 8.370 nan 0.000 0.520 32 Q N -2.502 117.354 119.800 0.094 0.000 2.494 32 Q HA -0.240 4.099 4.340 -0.002 0.000 0.266 32 Q C 0.594 176.603 176.000 0.015 0.000 1.053 32 Q CA 0.571 56.404 55.803 0.049 0.000 1.029 32 Q CB -2.285 26.477 28.738 0.039 0.000 1.423 32 Q HN 0.523 nan 8.270 nan 0.000 0.516 33 W N 0.847 122.015 121.300 -0.219 0.000 2.355 33 W HA -0.145 4.514 4.660 -0.002 0.000 0.309 33 W C 2.045 178.413 176.519 -0.251 0.000 1.206 33 W CA 2.133 59.282 57.345 -0.326 0.000 1.284 33 W CB -0.155 28.797 29.460 -0.847 0.000 1.145 33 W HN 0.142 nan 8.180 nan 0.000 0.502 34 T N 1.363 115.910 114.554 -0.010 0.000 2.867 34 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 34 T C 1.664 176.274 174.700 -0.150 0.000 1.057 34 T CA 1.318 63.370 62.100 -0.079 0.000 1.136 34 T CB -0.601 68.338 68.868 0.118 0.000 0.874 34 T HN 0.130 nan 8.240 nan 0.000 0.466 35 L N 1.544 122.711 121.223 -0.093 0.000 2.012 35 L HA -0.047 4.291 4.340 -0.002 0.000 0.210 35 L C 2.618 179.426 176.870 -0.104 0.000 1.073 35 L CA 2.005 56.809 54.840 -0.060 0.000 0.748 35 L CB -0.869 41.175 42.059 -0.025 0.000 0.891 35 L HN 0.228 nan 8.230 nan 0.000 0.431 36 A N -1.202 121.508 122.820 -0.184 0.000 1.873 36 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 36 A C 2.196 179.622 177.584 -0.265 0.000 1.186 36 A CA 1.525 53.440 52.037 -0.204 0.000 0.616 36 A CB -0.633 18.217 19.000 -0.250 0.000 0.823 36 A HN 0.504 nan 8.150 nan 0.000 0.442 37 E N 0.479 120.394 120.200 -0.474 0.000 2.085 37 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 37 E C 1.704 178.178 176.600 -0.211 0.000 0.994 37 E CA 1.214 57.333 56.400 -0.468 0.000 0.801 37 E CB -0.446 28.784 29.700 -0.783 0.000 0.743 37 E HN 0.533 nan 8.360 nan 0.000 0.453 38 N N 0.398 119.020 118.700 -0.129 0.000 2.258 38 N HA -0.149 4.590 4.740 -0.002 0.000 0.187 38 N C 1.659 177.243 175.510 0.124 0.000 1.012 38 N CA 0.875 53.920 53.050 -0.007 0.000 0.870 38 N CB 0.006 38.514 38.487 0.035 0.000 0.977 38 N HN 0.074 nan 8.380 nan 0.000 0.434 39 R N 0.154 120.706 120.500 0.086 0.000 2.074 39 R HA 0.212 4.551 4.340 -0.002 0.000 0.218 39 R C 1.557 177.949 176.300 0.153 0.000 1.137 39 R CA 0.341 56.545 56.100 0.172 0.000 0.998 39 R CB -0.971 29.376 30.300 0.078 0.000 0.895 39 R HN 0.248 nan 8.270 nan 0.000 0.442 40 N N 1.800 120.511 118.700 0.018 0.000 2.094 40 N HA -0.147 4.592 4.740 -0.002 0.000 0.191 40 N C 1.656 177.172 175.510 0.011 0.000 1.023 40 N CA 1.651 54.699 53.050 -0.004 0.000 0.857 40 N CB -0.368 38.067 38.487 -0.087 0.000 1.013 40 N HN 0.204 nan 8.380 nan 0.000 0.426 41 A N 0.251 123.046 122.820 -0.042 0.000 1.978 41 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 41 A C 1.892 179.436 177.584 -0.067 0.000 1.170 41 A CA 0.940 52.933 52.037 -0.073 0.000 0.636 41 A CB -0.874 18.038 19.000 -0.146 0.000 0.810 41 A HN 0.199 nan 8.150 nan 0.000 0.448 42 F N 0.380 120.333 119.950 0.006 0.000 2.293 42 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 42 F C 2.439 178.220 175.800 -0.033 0.000 1.086 42 F CA 1.503 59.503 58.000 -0.001 0.000 1.375 42 F CB -0.119 38.889 39.000 0.013 0.000 1.045 42 F HN 0.121 nan 8.300 nan 0.000 0.516 43 S N -0.786 115.002 115.700 0.147 0.000 2.593 43 S HA 0.046 4.515 4.470 -0.002 0.000 0.217 43 S C 1.592 176.202 174.600 0.016 0.000 0.966 43 S CA 0.123 58.363 58.200 0.066 0.000 0.914 43 S CB -0.144 63.093 63.200 0.060 0.000 0.776 43 S HN 0.315 nan 8.310 nan 0.000 0.523 44 R N 0.572 121.076 120.500 0.007 0.000 2.359 44 R HA 0.323 4.661 4.340 -0.002 0.000 0.231 44 R C -0.408 175.852 176.300 -0.068 0.000 0.913 44 R CA 0.222 56.316 56.100 -0.011 0.000 1.075 44 R CB 0.150 30.464 30.300 0.024 0.000 1.087 44 R HN 0.337 nan 8.270 nan 0.000 0.515 45 I N 1.892 122.401 120.570 -0.102 0.000 2.389 45 I HA 0.270 4.439 4.170 -0.002 0.000 0.288 45 I C -0.117 175.846 176.117 -0.256 0.000 0.999 45 I CA -0.600 60.586 61.300 -0.190 0.000 1.129 45 I CB 1.617 39.513 38.000 -0.174 0.000 1.288 45 I HN -0.172 nan 8.210 nan 0.000 0.444 46 L N 5.006 126.088 121.223 -0.236 0.000 2.387 46 L HA 0.548 4.887 4.340 -0.002 0.000 0.266 46 L C -0.630 176.086 176.870 -0.255 0.000 1.059 46 L CA -0.717 53.989 54.840 -0.224 0.000 0.801 46 L CB 1.081 43.089 42.059 -0.085 0.000 1.223 46 L HN 0.325 nan 8.230 nan 0.000 0.456 47 F N 0.316 120.276 119.950 0.016 0.000 2.377 47 F HA 0.450 4.976 4.527 -0.001 0.000 0.328 47 F C 0.444 176.257 175.800 0.022 0.000 1.094 47 F CA -0.531 57.485 58.000 0.027 0.000 1.093 47 F CB 0.942 39.922 39.000 -0.033 0.000 1.214 47 F HN 0.225 nan 8.300 nan 0.000 0.518 48 R N 2.019 122.684 120.500 0.276 0.000 2.585 48 R HA 0.304 4.643 4.340 -0.002 0.000 0.278 48 R C -2.737 173.653 176.300 0.151 0.000 1.663 48 R CA -1.709 54.476 56.100 0.141 0.000 1.592 48 R CB 0.660 31.001 30.300 0.068 0.000 1.200 48 R HN 0.279 nan 8.270 nan 0.000 0.611 49 P HA 0.062 nan 4.420 nan 0.000 0.269 49 P C -0.468 176.871 177.300 0.066 0.000 1.209 49 P CA -0.199 62.951 63.100 0.085 0.000 0.776 49 P CB 0.724 32.421 31.700 -0.005 0.000 0.876 50 R N 2.180 122.735 120.500 0.092 0.000 2.532 50 R HA 0.550 4.889 4.340 -0.002 0.000 0.295 50 R C 0.217 176.539 176.300 0.035 0.000 0.968 50 R CA -0.864 55.272 56.100 0.060 0.000 0.916 50 R CB 0.798 31.160 30.300 0.104 0.000 1.124 50 R HN 0.477 nan 8.270 nan 0.000 0.463 51 I N -1.721 118.859 120.570 0.017 0.000 3.076 51 I HA 0.410 4.579 4.170 -0.002 0.000 0.313 51 I C 0.562 176.682 176.117 0.005 0.000 1.053 51 I CA -0.907 60.396 61.300 0.004 0.000 1.048 51 I CB 0.534 38.532 38.000 -0.003 0.000 1.264 51 I HN 0.570 nan 8.210 nan 0.000 0.498 52 L N 0.664 121.886 121.223 -0.002 0.000 3.660 52 L HA -0.179 4.160 4.340 -0.002 0.000 0.440 52 L C -0.926 175.946 176.870 0.002 0.000 1.262 52 L CA 0.523 55.362 54.840 -0.002 0.000 0.837 52 L CB -1.801 40.257 42.059 -0.001 0.000 1.689 52 L HN 0.486 nan 8.230 nan 0.000 0.890 53 I N -0.536 120.035 120.570 0.002 0.000 2.465 53 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 53 I C 0.433 176.547 176.117 -0.006 0.000 1.014 53 I CA -0.640 60.663 61.300 0.005 0.000 1.093 53 I CB 1.782 39.793 38.000 0.018 0.000 1.267 53 I HN -0.045 nan 8.210 nan 0.000 0.431 54 D N 6.151 126.547 120.400 -0.006 0.000 2.348 54 D HA 0.079 4.717 4.640 -0.002 0.000 0.259 54 D C 0.516 176.805 176.300 -0.018 0.000 1.296 54 D CA -0.024 53.969 54.000 -0.012 0.000 0.931 54 D CB 0.961 41.755 40.800 -0.010 0.000 1.067 54 D HN 0.312 nan 8.370 nan 0.000 0.503 55 V N 1.590 121.488 119.914 -0.027 0.000 3.099 55 V HA 0.173 4.292 4.120 -0.002 0.000 0.356 55 V C 1.565 177.634 176.094 -0.041 0.000 1.364 55 V CA -0.361 61.916 62.300 -0.039 0.000 1.229 55 V CB -0.095 31.697 31.823 -0.052 0.000 1.227 55 V HN 0.330 nan 8.190 nan 0.000 0.493 56 T N 1.416 115.951 114.554 -0.031 0.000 2.821 56 T HA -0.007 4.342 4.350 -0.002 0.000 0.267 56 T C 0.841 175.523 174.700 -0.030 0.000 1.046 56 T CA 1.442 63.525 62.100 -0.029 0.000 1.139 56 T CB -0.250 68.604 68.868 -0.022 0.000 0.871 56 T HN 0.614 nan 8.240 nan 0.000 0.454 57 N N 1.779 120.461 118.700 -0.029 0.000 2.524 57 N HA 0.308 5.047 4.740 -0.002 0.000 0.261 57 N C -1.264 174.225 175.510 -0.035 0.000 0.998 57 N CA -0.318 52.715 53.050 -0.028 0.000 0.915 57 N CB 1.426 39.901 38.487 -0.020 0.000 1.187 57 N HN 0.147 nan 8.380 nan 0.000 0.507 58 I N 1.272 121.815 120.570 -0.045 0.000 2.392 58 I HA 0.277 4.446 4.170 -0.002 0.000 0.295 58 I C 0.136 176.226 176.117 -0.044 0.000 0.985 58 I CA -0.439 60.826 61.300 -0.060 0.000 1.221 58 I CB 1.522 39.466 38.000 -0.092 0.000 1.366 58 I HN 0.363 nan 8.210 nan 0.000 0.467 59 D N 6.571 126.948 120.400 -0.038 0.000 2.549 59 D HA 0.444 5.083 4.640 -0.002 0.000 0.251 59 D C 0.189 176.490 176.300 0.001 0.000 1.153 59 D CA -0.498 53.493 54.000 -0.013 0.000 0.861 59 D CB 1.186 41.983 40.800 -0.006 0.000 1.207 59 D HN 0.531 nan 8.370 nan 0.000 0.543 60 M N 1.542 121.161 119.600 0.031 0.000 2.412 60 M HA 0.253 4.731 4.480 -0.002 0.000 0.315 60 M C 0.075 176.441 176.300 0.109 0.000 1.092 60 M CA -0.611 54.753 55.300 0.106 0.000 0.974 60 M CB 0.314 33.028 32.600 0.189 0.000 1.437 60 M HN 0.201 nan 8.290 nan 0.000 0.524 61 T N -0.664 113.927 114.554 0.061 0.000 2.860 61 T HA 0.506 4.855 4.350 -0.002 0.000 0.299 61 T C 0.092 174.822 174.700 0.050 0.000 1.045 61 T CA -0.015 62.113 62.100 0.047 0.000 1.071 61 T CB 1.768 70.655 68.868 0.030 0.000 0.985 61 T HN 0.356 nan 8.240 nan 0.000 0.537 62 T N -0.239 114.342 114.554 0.045 0.000 2.762 62 T HA 0.545 4.893 4.350 -0.002 0.000 0.301 62 T C -1.444 173.289 174.700 0.056 0.000 1.299 62 T CA -0.700 61.430 62.100 0.050 0.000 1.005 62 T CB 1.688 70.590 68.868 0.057 0.000 1.377 62 T HN 0.814 nan 8.240 nan 0.000 0.504 63 T N 3.169 117.761 114.554 0.064 0.000 2.791 63 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 63 T C -0.740 174.032 174.700 0.120 0.000 0.999 63 T CA -0.569 61.576 62.100 0.074 0.000 0.952 63 T CB 0.370 69.260 68.868 0.036 0.000 0.938 63 T HN 0.399 nan 8.240 nan 0.000 0.444 64 I N 4.437 125.117 120.570 0.183 0.000 2.355 64 I HA 0.325 4.494 4.170 -0.002 0.000 0.288 64 I C 0.837 177.162 176.117 0.347 0.000 0.999 64 I CA -0.904 60.572 61.300 0.292 0.000 1.163 64 I CB 0.936 39.110 38.000 0.290 0.000 1.316 64 I HN 0.797 nan 8.210 nan 0.000 0.454 65 L N 6.820 128.207 121.223 0.273 0.000 3.737 65 L HA -0.336 4.003 4.340 -0.002 0.000 0.418 65 L C 1.254 178.010 176.870 -0.189 0.000 1.216 65 L CA 0.775 55.712 54.840 0.162 0.000 0.915 65 L CB -1.721 40.549 42.059 0.352 0.000 1.834 65 L HN 1.069 nan 8.230 nan 0.000 0.943 66 G N -1.894 106.794 108.800 -0.187 0.000 2.268 66 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.240 66 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.240 66 G C 0.074 174.723 174.900 -0.418 0.000 1.010 66 G CA 0.237 45.116 45.100 -0.368 0.000 0.618 66 G HN 0.263 nan 8.290 nan 0.000 0.516 67 F N 1.543 121.535 119.950 0.070 0.000 2.420 67 F HA 0.653 5.179 4.527 -0.002 0.000 0.352 67 F C 0.667 176.480 175.800 0.022 0.000 1.108 67 F CA -0.828 57.196 58.000 0.039 0.000 1.162 67 F CB 1.415 40.438 39.000 0.039 0.000 1.118 67 F HN 0.002 nan 8.300 nan 0.000 0.510 68 K N 5.233 125.724 120.400 0.152 0.000 2.297 68 K HA 0.546 4.865 4.320 -0.002 0.000 0.286 68 K C -0.728 175.913 176.600 0.068 0.000 1.053 68 K CA -0.174 56.163 56.287 0.084 0.000 0.940 68 K CB 0.168 32.698 32.500 0.051 0.000 1.019 68 K HN 0.652 nan 8.250 nan 0.000 0.475 69 I N 0.154 120.750 120.570 0.044 0.000 3.002 69 I HA 0.433 4.601 4.170 -0.002 0.000 0.310 69 I C 0.801 176.921 176.117 0.005 0.000 1.087 69 I CA -0.787 60.516 61.300 0.005 0.000 1.017 69 I CB 2.195 40.178 38.000 -0.029 0.000 1.226 69 I HN 0.580 nan 8.210 nan 0.000 0.443 70 S N 2.443 118.138 115.700 -0.008 0.000 2.461 70 S HA 0.167 4.635 4.470 -0.002 0.000 0.228 70 S C 0.522 175.137 174.600 0.026 0.000 1.005 70 S CA 0.477 58.681 58.200 0.007 0.000 0.942 70 S CB -0.397 62.802 63.200 -0.002 0.000 0.776 70 S HN 0.751 nan 8.310 nan 0.000 0.514 71 M N -1.700 117.906 119.600 0.010 0.000 2.643 71 M HA 0.466 4.945 4.480 -0.002 0.000 0.276 71 M C -3.074 173.201 176.300 -0.041 0.000 1.200 71 M CA -1.711 53.607 55.300 0.029 0.000 0.863 71 M CB 1.693 34.314 32.600 0.036 0.000 1.711 71 M HN -0.327 nan 8.290 nan 0.000 0.492 72 P HA 0.255 nan 4.420 nan 0.000 0.258 72 P C -0.637 176.521 177.300 -0.237 0.000 1.403 72 P CA 0.477 63.494 63.100 -0.138 0.000 0.826 72 P CB -0.349 31.272 31.700 -0.131 0.000 1.414 73 I N 0.346 120.778 120.570 -0.229 0.000 2.382 73 I HA 0.353 4.522 4.170 -0.002 0.000 0.285 73 I C 0.548 176.518 176.117 -0.245 0.000 1.007 73 I CA -0.657 60.496 61.300 -0.244 0.000 1.142 73 I CB 1.264 39.150 38.000 -0.191 0.000 1.289 73 I HN -0.210 nan 8.210 nan 0.000 0.453 74 M N 5.473 124.866 119.600 -0.346 0.000 2.852 74 M HA 0.580 5.059 4.480 -0.002 0.000 0.301 74 M C -0.942 175.312 176.300 -0.077 0.000 1.229 74 M CA -0.929 54.190 55.300 -0.301 0.000 0.832 74 M CB 2.273 34.531 32.600 -0.570 0.000 1.726 74 M HN 0.253 nan 8.290 nan 0.000 0.497 75 I N 1.224 121.817 120.570 0.040 0.000 2.321 75 I HA 0.446 4.615 4.170 -0.002 0.000 0.291 75 I C 0.118 176.345 176.117 0.183 0.000 0.998 75 I CA -0.105 61.242 61.300 0.079 0.000 1.227 75 I CB 1.400 39.390 38.000 -0.016 0.000 1.368 75 I HN 0.684 nan 8.210 nan 0.000 0.466 76 A N 8.688 131.578 122.820 0.118 0.000 2.332 76 A HA 0.666 4.985 4.320 -0.002 0.000 0.258 76 A C -2.341 175.166 177.584 -0.128 0.000 1.087 76 A CA -1.211 50.782 52.037 -0.073 0.000 0.802 76 A CB -0.251 18.698 19.000 -0.086 0.000 1.042 76 A HN 0.512 nan 8.150 nan 0.000 0.489 77 P HA 0.247 nan 4.420 nan 0.000 0.287 77 P C -0.731 176.487 177.300 -0.136 0.000 1.294 77 P CA 0.174 63.170 63.100 -0.174 0.000 0.776 77 P CB 0.694 32.233 31.700 -0.267 0.000 0.889 78 T N 0.162 114.677 114.554 -0.066 0.000 2.840 78 T HA 0.652 5.001 4.350 -0.002 0.000 0.287 78 T C 0.195 174.950 174.700 0.091 0.000 0.991 78 T CA -0.867 61.223 62.100 -0.017 0.000 0.964 78 T CB 1.338 70.149 68.868 -0.094 0.000 0.954 78 T HN 0.420 nan 8.240 nan 0.000 0.438 79 A N 4.840 127.789 122.820 0.216 0.000 2.466 79 A HA 0.513 4.832 4.320 -0.002 0.000 0.238 79 A C 1.132 178.897 177.584 0.301 0.000 1.074 79 A CA -0.495 51.746 52.037 0.339 0.000 0.774 79 A CB -0.748 18.595 19.000 0.571 0.000 1.015 79 A HN 1.206 nan 8.150 nan 0.000 0.498 80 M N 0.693 120.468 119.600 0.292 0.000 2.460 80 M HA -0.255 4.224 4.480 -0.002 0.000 0.182 80 M C 0.767 177.208 176.300 0.235 0.000 0.903 80 M CA 0.820 56.270 55.300 0.250 0.000 0.555 80 M CB -1.644 31.092 32.600 0.226 0.000 1.106 80 M HN 0.931 nan 8.290 nan 0.000 0.867 81 Q N 0.405 120.324 119.800 0.197 0.000 2.291 81 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 81 Q C 1.587 177.708 176.000 0.201 0.000 0.976 81 Q CA 1.187 57.092 55.803 0.170 0.000 0.875 81 Q CB 0.008 28.814 28.738 0.114 0.000 0.927 81 Q HN 0.634 nan 8.270 nan 0.000 0.450 82 K N 0.316 120.842 120.400 0.210 0.000 2.442 82 K HA -0.060 4.259 4.320 -0.002 0.000 0.198 82 K C 1.771 178.489 176.600 0.198 0.000 1.042 82 K CA 0.616 57.025 56.287 0.205 0.000 0.958 82 K CB -0.002 32.615 32.500 0.194 0.000 0.766 82 K HN 0.250 nan 8.250 nan 0.000 0.474 83 M N -0.327 119.407 119.600 0.223 0.000 2.419 83 M HA -0.037 4.442 4.480 -0.002 0.000 0.264 83 M C 1.727 178.197 176.300 0.283 0.000 1.082 83 M CA 0.890 56.332 55.300 0.236 0.000 1.119 83 M CB 0.211 32.957 32.600 0.244 0.000 1.398 83 M HN 0.127 nan 8.290 nan 0.000 0.453 84 A N -1.464 121.541 122.820 0.308 0.000 1.997 84 A HA 0.054 4.373 4.320 -0.002 0.000 0.212 84 A C 0.356 178.114 177.584 0.290 0.000 1.178 84 A CA 0.742 52.974 52.037 0.325 0.000 0.698 84 A CB -0.025 19.111 19.000 0.228 0.000 0.842 84 A HN 0.664 nan 8.150 nan 0.000 0.458 85 H N -2.270 116.884 119.070 0.140 0.000 3.123 85 H HA 0.290 4.845 4.556 -0.002 0.000 0.346 85 H C -2.431 172.959 175.328 0.103 0.000 1.138 85 H CA -0.935 55.178 56.048 0.107 0.000 1.273 85 H CB 1.988 31.798 29.762 0.080 0.000 1.926 85 H HN -0.131 nan 8.280 nan 0.000 0.524 86 P HA -0.234 nan 4.420 nan 0.000 0.217 86 P C 0.948 178.332 177.300 0.140 0.000 1.151 86 P CA 1.340 64.458 63.100 0.031 0.000 0.849 86 P CB 0.503 32.160 31.700 -0.073 0.000 0.787 87 E N -0.409 119.982 120.200 0.318 0.000 2.106 87 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 87 E C 1.792 178.557 176.600 0.274 0.000 0.984 87 E CA 1.149 57.698 56.400 0.249 0.000 0.806 87 E CB -0.768 29.095 29.700 0.272 0.000 0.750 87 E HN 0.239 nan 8.360 nan 0.000 0.458 88 G N 1.747 110.712 108.800 0.275 0.000 2.685 88 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.329 88 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.329 88 G C 0.937 175.953 174.900 0.193 0.000 1.271 88 G CA 1.117 46.355 45.100 0.229 0.000 1.003 88 G HN 0.332 nan 8.290 nan 0.000 0.549 89 E N 0.057 120.380 120.200 0.206 0.000 2.268 89 E HA 0.060 4.409 4.350 -0.002 0.000 0.195 89 E C 2.180 178.826 176.600 0.077 0.000 0.995 89 E CA 1.496 57.962 56.400 0.110 0.000 0.836 89 E CB -0.224 29.518 29.700 0.069 0.000 0.763 89 E HN 0.613 nan 8.360 nan 0.000 0.491 90 Y N 0.356 120.689 120.300 0.054 0.000 2.163 90 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 90 Y C 2.361 178.268 175.900 0.011 0.000 1.136 90 Y CA 1.126 59.248 58.100 0.037 0.000 1.147 90 Y CB -0.727 37.761 38.460 0.047 0.000 0.987 90 Y HN 0.071 nan 8.280 nan 0.000 0.509 91 A N -0.355 122.573 122.820 0.181 0.000 1.865 91 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 91 A C 2.293 179.880 177.584 0.006 0.000 1.191 91 A CA 2.483 54.551 52.037 0.052 0.000 0.623 91 A CB -1.346 17.636 19.000 -0.029 0.000 0.826 91 A HN 0.432 nan 8.150 nan 0.000 0.444 92 T N 0.370 114.927 114.554 0.004 0.000 2.720 92 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 92 T C 2.206 176.884 174.700 -0.037 0.000 1.037 92 T CA 1.750 63.834 62.100 -0.027 0.000 1.144 92 T CB -0.510 68.346 68.868 -0.020 0.000 0.864 92 T HN 0.619 nan 8.240 nan 0.000 0.444 93 A N 1.691 124.492 122.820 -0.031 0.000 1.902 93 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 93 A C 2.401 179.950 177.584 -0.058 0.000 1.181 93 A CA 1.375 53.375 52.037 -0.062 0.000 0.623 93 A CB -0.467 18.484 19.000 -0.082 0.000 0.818 93 A HN 0.401 nan 8.150 nan 0.000 0.443 94 R N -0.705 119.780 120.500 -0.026 0.000 2.092 94 R HA -0.017 4.322 4.340 -0.002 0.000 0.231 94 R C 2.483 178.763 176.300 -0.033 0.000 1.119 94 R CA 1.081 57.169 56.100 -0.021 0.000 0.970 94 R CB -0.406 29.901 30.300 0.012 0.000 0.864 94 R HN 0.512 nan 8.270 nan 0.000 0.440 95 A N 1.271 124.069 122.820 -0.037 0.000 1.898 95 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 95 A C 2.358 179.909 177.584 -0.055 0.000 1.181 95 A CA 1.602 53.613 52.037 -0.044 0.000 0.620 95 A CB -0.558 18.410 19.000 -0.052 0.000 0.819 95 A HN 0.380 nan 8.150 nan 0.000 0.442 96 A N -0.365 122.414 122.820 -0.069 0.000 1.877 96 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 96 A C 2.447 179.974 177.584 -0.096 0.000 1.186 96 A CA 2.113 54.097 52.037 -0.089 0.000 0.620 96 A CB -0.875 18.059 19.000 -0.108 0.000 0.822 96 A HN 0.468 nan 8.150 nan 0.000 0.443 97 S N 0.109 115.753 115.700 -0.093 0.000 2.368 97 S HA -0.022 4.447 4.470 -0.002 0.000 0.225 97 S C 2.309 176.870 174.600 -0.066 0.000 1.030 97 S CA 1.149 59.294 58.200 -0.091 0.000 0.999 97 S CB -0.523 62.625 63.200 -0.086 0.000 0.844 97 S HN 0.801 nan 8.310 nan 0.000 0.459 98 A N 1.629 124.418 122.820 -0.051 0.000 1.902 98 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 98 A C 2.263 179.826 177.584 -0.036 0.000 1.181 98 A CA 1.660 53.675 52.037 -0.036 0.000 0.623 98 A CB -0.968 18.015 19.000 -0.028 0.000 0.818 98 A HN 0.536 nan 8.150 nan 0.000 0.443 99 A N -1.727 121.067 122.820 -0.043 0.000 2.206 99 A HA 0.384 4.702 4.320 -0.002 0.000 0.211 99 A C 1.814 179.371 177.584 -0.045 0.000 1.158 99 A CA 1.264 53.278 52.037 -0.039 0.000 0.761 99 A CB -1.064 17.910 19.000 -0.043 0.000 0.801 99 A HN 1.973 nan 8.150 nan 0.000 0.473 100 G N -1.254 107.512 108.800 -0.057 0.000 2.176 100 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.252 100 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.252 100 G C 0.330 175.182 174.900 -0.079 0.000 1.024 100 G CA 0.933 45.997 45.100 -0.060 0.000 0.755 100 G HN 1.060 nan 8.290 nan 0.000 0.507 101 T N -1.200 113.289 114.554 -0.108 0.000 2.807 101 T HA 0.755 5.104 4.350 -0.002 0.000 0.277 101 T C 0.314 174.890 174.700 -0.207 0.000 1.006 101 T CA -0.654 61.359 62.100 -0.145 0.000 1.006 101 T CB 1.128 69.915 68.868 -0.135 0.000 1.274 101 T HN 0.427 nan 8.240 nan 0.000 0.569 102 I N 2.220 122.626 120.570 -0.272 0.000 2.437 102 I HA 0.466 4.635 4.170 -0.002 0.000 0.298 102 I C 0.050 176.003 176.117 -0.273 0.000 0.984 102 I CA -0.731 60.337 61.300 -0.387 0.000 1.214 102 I CB 1.693 39.304 38.000 -0.648 0.000 1.365 102 I HN 0.472 nan 8.210 nan 0.000 0.469 103 M N 4.777 124.218 119.600 -0.264 0.000 2.321 103 M HA 0.429 4.908 4.480 -0.002 0.000 0.315 103 M C -1.338 174.915 176.300 -0.079 0.000 1.052 103 M CA -0.248 54.974 55.300 -0.130 0.000 0.936 103 M CB 1.884 34.418 32.600 -0.111 0.000 1.639 103 M HN 0.522 nan 8.290 nan 0.000 0.433 104 T N 5.159 119.714 114.554 0.002 0.000 2.767 104 T HA 0.454 4.803 4.350 -0.002 0.000 0.284 104 T C -0.652 174.068 174.700 0.034 0.000 0.973 104 T CA -0.539 61.588 62.100 0.045 0.000 0.996 104 T CB 1.107 69.942 68.868 -0.055 0.000 0.927 104 T HN 0.599 nan 8.240 nan 0.000 0.456 105 L N 3.664 124.968 121.223 0.135 0.000 2.265 105 L HA 0.525 4.864 4.340 -0.002 0.000 0.288 105 L C 0.549 177.363 176.870 -0.093 0.000 1.058 105 L CA -0.016 54.896 54.840 0.121 0.000 0.809 105 L CB 1.174 43.440 42.059 0.345 0.000 1.179 105 L HN 0.656 nan 8.230 nan 0.000 0.429 106 S N 2.657 118.306 115.700 -0.085 0.000 2.584 106 S HA 0.111 4.580 4.470 -0.002 0.000 0.270 106 S C 1.276 175.786 174.600 -0.150 0.000 1.346 106 S CA 0.183 58.276 58.200 -0.179 0.000 1.018 106 S CB 0.959 64.160 63.200 0.001 0.000 0.899 106 S HN 0.834 nan 8.310 nan 0.000 0.542 107 S N 2.275 117.791 115.700 -0.307 0.000 2.387 107 S HA 0.021 4.490 4.470 -0.002 0.000 0.226 107 S C 0.624 175.504 174.600 0.466 0.000 1.026 107 S CA 0.695 58.857 58.200 -0.063 0.000 0.972 107 S CB -0.245 62.816 63.200 -0.232 0.000 0.814 107 S HN 0.854 nan 8.310 nan 0.000 0.477 108 W N 2.597 124.111 121.300 0.357 0.000 3.285 108 W HA 0.523 5.181 4.660 -0.002 0.000 0.426 108 W C 0.549 177.219 176.519 0.252 0.000 0.957 108 W CA -1.032 56.521 57.345 0.347 0.000 1.932 108 W CB -0.306 29.329 29.460 0.291 0.000 0.961 108 W HN 0.149 nan 8.180 nan 0.000 0.832 109 A N 0.455 123.531 122.820 0.427 0.000 2.351 109 A HA 0.314 4.633 4.320 -0.002 0.000 0.257 109 A C 1.221 178.970 177.584 0.276 0.000 1.087 109 A CA -0.071 52.140 52.037 0.291 0.000 0.798 109 A CB 0.482 19.604 19.000 0.204 0.000 1.033 109 A HN 0.293 nan 8.150 nan 0.000 0.488 110 T N -1.091 113.604 114.554 0.234 0.000 3.188 110 T HA 0.353 4.701 4.350 -0.002 0.000 0.250 110 T C 0.213 175.042 174.700 0.214 0.000 1.077 110 T CA 0.317 62.550 62.100 0.222 0.000 0.967 110 T CB -0.436 68.560 68.868 0.213 0.000 1.006 110 T HN 0.416 nan 8.240 nan 0.000 0.552 111 S N 1.466 117.276 115.700 0.183 0.000 2.546 111 S HA 0.591 5.060 4.470 -0.002 0.000 0.272 111 S C -0.166 174.478 174.600 0.074 0.000 1.140 111 S CA -1.030 57.252 58.200 0.137 0.000 0.920 111 S CB 2.032 65.275 63.200 0.071 0.000 1.083 111 S HN 0.584 nan 8.310 nan 0.000 0.476 112 S N 1.145 116.869 115.700 0.039 0.000 2.614 112 S HA 0.305 4.774 4.470 -0.002 0.000 0.265 112 S C 1.809 176.369 174.600 -0.066 0.000 1.303 112 S CA -0.244 57.942 58.200 -0.023 0.000 1.000 112 S CB 0.437 63.618 63.200 -0.031 0.000 0.935 112 S HN 1.028 nan 8.310 nan 0.000 0.551 113 V N -0.361 119.445 119.914 -0.180 0.000 2.324 113 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 113 V C 2.403 178.505 176.094 0.014 0.000 1.060 113 V CA 1.988 64.149 62.300 -0.233 0.000 1.042 113 V CB -1.463 29.941 31.823 -0.698 0.000 0.650 113 V HN 0.958 nan 8.190 nan 0.000 0.450 114 E N 0.654 120.829 120.200 -0.041 0.000 2.208 114 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 114 E C 1.943 178.536 176.600 -0.012 0.000 0.988 114 E CA 1.437 57.835 56.400 -0.003 0.000 0.828 114 E CB -0.392 29.296 29.700 -0.020 0.000 0.763 114 E HN 0.800 nan 8.360 nan 0.000 0.478 115 E N 0.998 121.174 120.200 -0.040 0.000 2.047 115 E HA -0.084 4.264 4.350 -0.002 0.000 0.191 115 E C 2.310 178.749 176.600 -0.269 0.000 0.987 115 E CA 1.141 57.482 56.400 -0.099 0.000 0.799 115 E CB 0.072 29.726 29.700 -0.077 0.000 0.752 115 E HN 0.051 nan 8.360 nan 0.000 0.449 116 V N 1.413 121.202 119.914 -0.208 0.000 2.295 116 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 116 V C 2.300 178.334 176.094 -0.099 0.000 1.049 116 V CA 1.866 64.056 62.300 -0.182 0.000 1.024 116 V CB -0.628 31.216 31.823 0.034 0.000 0.648 116 V HN 0.314 nan 8.190 nan 0.000 0.447 117 A N 0.399 123.218 122.820 -0.001 0.000 2.070 117 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 117 A C 2.491 180.048 177.584 -0.046 0.000 1.159 117 A CA 1.885 53.904 52.037 -0.031 0.000 0.656 117 A CB -0.585 18.444 19.000 0.049 0.000 0.800 117 A HN 0.687 nan 8.150 nan 0.000 0.453 118 S N 0.043 115.720 115.700 -0.037 0.000 2.453 118 S HA -0.155 4.314 4.470 -0.002 0.000 0.231 118 S C 1.958 176.557 174.600 -0.002 0.000 1.005 118 S CA 1.750 59.945 58.200 -0.009 0.000 0.949 118 S CB -1.296 61.919 63.200 0.024 0.000 0.774 118 S HN 0.789 nan 8.310 nan 0.000 0.510 119 T N -1.664 112.872 114.554 -0.030 0.000 2.849 119 T HA 0.388 4.737 4.350 -0.002 0.000 0.270 119 T C 1.241 175.934 174.700 -0.012 0.000 1.066 119 T CA 1.059 63.159 62.100 0.000 0.000 1.130 119 T CB -0.885 67.965 68.868 -0.030 0.000 0.864 119 T HN 1.247 nan 8.240 nan 0.000 0.481 120 G N 0.868 109.644 108.800 -0.040 0.000 2.350 120 G HA2 0.387 4.346 3.960 -0.002 0.000 0.282 120 G HA3 0.387 4.346 3.960 -0.002 0.000 0.282 120 G C -3.208 171.648 174.900 -0.074 0.000 1.314 120 G CA -0.832 44.241 45.100 -0.044 0.000 0.915 120 G HN 0.288 nan 8.290 nan 0.000 0.499 121 P HA 0.603 nan 4.420 nan 0.000 0.280 121 P C 0.216 177.446 177.300 -0.117 0.000 1.244 121 P CA 0.617 63.664 63.100 -0.089 0.000 0.784 121 P CB 1.485 33.148 31.700 -0.062 0.000 0.913 122 G N 1.508 110.210 108.800 -0.163 0.000 2.404 122 G HA2 0.366 4.325 3.960 -0.002 0.000 0.298 122 G HA3 0.366 4.325 3.960 -0.002 0.000 0.298 122 G C -1.589 173.136 174.900 -0.293 0.000 1.577 122 G CA -0.740 44.240 45.100 -0.200 0.000 0.847 122 G HN 0.396 nan 8.290 nan 0.000 0.598 123 I N 0.989 121.360 120.570 -0.331 0.000 2.342 123 I HA 0.498 4.667 4.170 -0.002 0.000 0.291 123 I C 0.520 176.317 176.117 -0.533 0.000 1.010 123 I CA -0.326 60.689 61.300 -0.476 0.000 1.308 123 I CB 1.204 38.892 38.000 -0.519 0.000 1.400 123 I HN 0.293 nan 8.210 nan 0.000 0.488 124 R N 5.219 125.374 120.500 -0.575 0.000 2.795 124 R HA 0.651 4.990 4.340 -0.002 0.000 0.275 124 R C -1.480 174.731 176.300 -0.148 0.000 0.981 124 R CA -0.769 55.023 56.100 -0.512 0.000 0.917 124 R CB 2.267 32.101 30.300 -0.776 0.000 1.202 124 R HN 0.248 nan 8.270 nan 0.000 0.469 125 F N 1.134 121.088 119.950 0.007 0.000 2.538 125 F HA 0.480 5.006 4.527 -0.002 0.000 0.325 125 F C -0.338 175.675 175.800 0.354 0.000 1.066 125 F CA -1.666 56.418 58.000 0.139 0.000 0.946 125 F CB 1.270 40.274 39.000 0.007 0.000 1.199 125 F HN 0.315 nan 8.300 nan 0.000 0.473 126 F N 3.202 123.343 119.950 0.318 0.000 2.444 126 F HA 0.359 4.885 4.527 -0.002 0.000 0.342 126 F C -0.183 175.553 175.800 -0.107 0.000 1.121 126 F CA -0.616 57.401 58.000 0.029 0.000 0.997 126 F CB 1.074 39.937 39.000 -0.227 0.000 1.130 126 F HN 0.373 nan 8.300 nan 0.000 0.454 127 Q N 7.586 126.809 119.800 -0.962 0.000 2.296 127 Q HA 0.290 4.629 4.340 -0.002 0.000 0.257 127 Q C -1.690 173.557 176.000 -1.255 0.000 0.942 127 Q CA -0.346 54.920 55.803 -0.895 0.000 0.939 127 Q CB 1.328 29.652 28.738 -0.691 0.000 1.198 127 Q HN 0.880 nan 8.270 nan 0.000 0.429 128 L N 5.397 126.141 121.223 -0.799 0.000 2.295 128 L HA 0.355 4.694 4.340 -0.002 0.000 0.285 128 L C -1.374 175.239 176.870 -0.429 0.000 1.035 128 L CA -0.692 53.834 54.840 -0.525 0.000 0.806 128 L CB 0.775 42.716 42.059 -0.196 0.000 1.214 128 L HN 0.659 nan 8.230 nan 0.000 0.426 129 Y N 3.234 123.380 120.300 -0.257 0.000 2.328 129 Y HA 0.288 4.837 4.550 -0.002 0.000 0.337 129 Y C 0.098 176.014 175.900 0.028 0.000 0.966 129 Y CA -0.750 57.245 58.100 -0.174 0.000 1.136 129 Y CB 1.997 40.230 38.460 -0.378 0.000 1.170 129 Y HN 0.150 nan 8.280 nan 0.000 0.470 130 V N 6.277 126.350 119.914 0.265 0.000 2.408 130 V HA 0.117 4.236 4.120 -0.002 0.000 0.267 130 V C -0.322 175.980 176.094 0.347 0.000 1.047 130 V CA -0.642 61.811 62.300 0.255 0.000 0.937 130 V CB -0.381 31.541 31.823 0.164 0.000 0.999 130 V HN 0.495 nan 8.190 nan 0.000 0.472 131 Y N 3.696 124.062 120.300 0.109 0.000 2.326 131 Y HA 0.303 4.852 4.550 -0.002 0.000 0.324 131 Y C 1.507 177.413 175.900 0.010 0.000 1.291 131 Y CA -1.463 56.680 58.100 0.071 0.000 1.348 131 Y CB 0.915 39.448 38.460 0.122 0.000 1.294 131 Y HN 0.529 nan 8.280 nan 0.000 0.525 132 K N -0.101 120.346 120.400 0.077 0.000 2.097 132 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 132 K C -0.025 176.581 176.600 0.011 0.000 1.049 132 K CA 1.529 57.814 56.287 -0.004 0.000 0.933 132 K CB -0.058 32.404 32.500 -0.063 0.000 0.717 132 K HN 0.466 nan 8.250 nan 0.000 0.442 133 D N 0.968 121.415 120.400 0.079 0.000 2.402 133 D HA 0.016 4.655 4.640 -0.002 0.000 0.235 133 D C 0.799 177.152 176.300 0.089 0.000 1.226 133 D CA -0.051 53.993 54.000 0.074 0.000 0.918 133 D CB 0.509 41.375 40.800 0.111 0.000 1.043 133 D HN -0.100 nan 8.370 nan 0.000 0.506 134 R N 2.976 123.476 120.500 -0.001 0.000 2.170 134 R HA -0.179 4.159 4.340 -0.002 0.000 0.242 134 R C 1.744 178.135 176.300 0.151 0.000 1.145 134 R CA 0.606 56.702 56.100 -0.007 0.000 0.984 134 R CB -0.836 29.300 30.300 -0.274 0.000 0.869 134 R HN 0.652 nan 8.270 nan 0.000 0.455 135 N N 0.981 119.748 118.700 0.113 0.000 2.149 135 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 135 N C 1.549 177.133 175.510 0.123 0.000 1.019 135 N CA 1.577 54.701 53.050 0.123 0.000 0.857 135 N CB 0.151 38.693 38.487 0.092 0.000 0.997 135 N HN 0.005 nan 8.380 nan 0.000 0.426 136 V N 0.956 120.948 119.914 0.131 0.000 2.453 136 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 136 V C 2.576 178.716 176.094 0.077 0.000 1.048 136 V CA 0.956 63.323 62.300 0.113 0.000 1.049 136 V CB -0.221 31.702 31.823 0.167 0.000 0.672 136 V HN 0.152 nan 8.190 nan 0.000 0.457 137 V N 0.560 120.560 119.914 0.144 0.000 2.295 137 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 137 V C 2.754 178.929 176.094 0.135 0.000 1.049 137 V CA 2.094 64.498 62.300 0.174 0.000 1.024 137 V CB -1.262 30.773 31.823 0.353 0.000 0.648 137 V HN 0.549 nan 8.190 nan 0.000 0.447 138 A N -0.719 122.215 122.820 0.190 0.000 1.908 138 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 138 A C 2.196 179.780 177.584 -0.000 0.000 1.181 138 A CA 2.156 54.245 52.037 0.087 0.000 0.627 138 A CB -0.553 18.534 19.000 0.145 0.000 0.818 138 A HN 0.646 nan 8.150 nan 0.000 0.445 139 Q N -0.545 119.258 119.800 0.004 0.000 2.096 139 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 139 Q C 2.126 178.049 176.000 -0.130 0.000 0.982 139 Q CA 1.510 57.283 55.803 -0.049 0.000 0.850 139 Q CB -0.342 28.380 28.738 -0.027 0.000 0.901 139 Q HN 0.692 nan 8.270 nan 0.000 0.422 140 L N -0.245 120.886 121.223 -0.153 0.000 2.046 140 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 140 L C 2.365 179.035 176.870 -0.333 0.000 1.077 140 L CA 0.766 55.439 54.840 -0.277 0.000 0.747 140 L CB -0.440 41.495 42.059 -0.206 0.000 0.896 140 L HN 0.104 nan 8.230 nan 0.000 0.432 141 V N -0.272 119.536 119.914 -0.178 0.000 2.295 141 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 141 V C 2.714 178.692 176.094 -0.193 0.000 1.049 141 V CA 1.538 63.738 62.300 -0.167 0.000 1.024 141 V CB -0.615 31.145 31.823 -0.105 0.000 0.648 141 V HN 0.427 nan 8.190 nan 0.000 0.447 142 R N 0.104 120.510 120.500 -0.155 0.000 2.081 142 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 142 R C 2.290 178.494 176.300 -0.160 0.000 1.131 142 R CA 1.448 57.471 56.100 -0.128 0.000 0.960 142 R CB -0.907 29.338 30.300 -0.092 0.000 0.856 142 R HN 0.459 nan 8.270 nan 0.000 0.436 143 R N 0.665 121.035 120.500 -0.217 0.000 2.096 143 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 143 R C 2.074 178.174 176.300 -0.334 0.000 1.127 143 R CA 1.482 57.429 56.100 -0.254 0.000 0.968 143 R CB -0.151 29.968 30.300 -0.301 0.000 0.861 143 R HN 0.244 nan 8.270 nan 0.000 0.440 144 A N 0.812 123.341 122.820 -0.484 0.000 1.897 144 A HA -0.137 4.181 4.320 -0.002 0.000 0.215 144 A C 1.836 179.327 177.584 -0.156 0.000 1.181 144 A CA 1.329 53.018 52.037 -0.580 0.000 0.620 144 A CB -0.307 18.181 19.000 -0.853 0.000 0.821 144 A HN 0.462 nan 8.150 nan 0.000 0.443 145 E N -0.553 119.581 120.200 -0.110 0.000 2.051 145 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 145 E C 2.297 178.898 176.600 0.001 0.000 0.991 145 E CA 1.208 57.599 56.400 -0.016 0.000 0.799 145 E CB -0.237 29.442 29.700 -0.036 0.000 0.748 145 E HN 0.590 nan 8.360 nan 0.000 0.449 146 R N 0.847 121.324 120.500 -0.039 0.000 2.083 146 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 146 R C 2.083 178.386 176.300 0.005 0.000 1.137 146 R CA 1.412 57.496 56.100 -0.026 0.000 0.951 146 R CB -0.225 30.044 30.300 -0.052 0.000 0.851 146 R HN 0.138 nan 8.270 nan 0.000 0.434 147 A N -0.395 122.439 122.820 0.024 0.000 2.239 147 A HA 0.135 4.454 4.320 -0.002 0.000 0.209 147 A C 1.279 178.967 177.584 0.173 0.000 1.171 147 A CA 0.947 53.050 52.037 0.109 0.000 0.768 147 A CB -0.371 18.712 19.000 0.138 0.000 0.790 147 A HN 0.658 nan 8.150 nan 0.000 0.478 148 G N -2.198 106.681 108.800 0.131 0.000 2.132 148 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.234 148 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.234 148 G C -0.113 174.787 174.900 0.000 0.000 0.989 148 G CA -0.038 45.086 45.100 0.041 0.000 0.676 148 G HN 0.278 nan 8.290 nan 0.000 0.522 149 F N 0.578 120.495 119.950 -0.055 0.000 2.484 149 F HA 0.464 4.990 4.527 -0.002 0.000 0.360 149 F C 1.660 177.472 175.800 0.019 0.000 1.101 149 F CA -0.488 57.506 58.000 -0.011 0.000 1.251 149 F CB 1.016 40.026 39.000 0.017 0.000 1.132 149 F HN -0.172 nan 8.300 nan 0.000 0.570 150 K N 1.957 122.435 120.400 0.130 0.000 2.361 150 K HA 0.389 4.708 4.320 -0.002 0.000 0.196 150 K C 0.216 176.914 176.600 0.163 0.000 1.039 150 K CA 0.399 56.760 56.287 0.125 0.000 1.001 150 K CB -0.017 32.365 32.500 -0.197 0.000 0.795 150 K HN 0.593 nan 8.250 nan 0.000 0.495 151 A N 0.549 123.422 122.820 0.089 0.000 2.586 151 A HA 0.585 4.904 4.320 -0.002 0.000 0.291 151 A C -1.520 175.995 177.584 -0.115 0.000 1.062 151 A CA -0.766 51.158 52.037 -0.189 0.000 0.666 151 A CB 1.035 19.573 19.000 -0.770 0.000 1.281 151 A HN -0.031 nan 8.150 nan 0.000 0.421 152 I N 0.955 121.446 120.570 -0.132 0.000 2.404 152 I HA 0.607 4.776 4.170 -0.002 0.000 0.293 152 I C 0.485 176.495 176.117 -0.180 0.000 0.992 152 I CA -0.386 60.865 61.300 -0.082 0.000 1.149 152 I CB 1.218 39.196 38.000 -0.037 0.000 1.315 152 I HN 0.851 nan 8.210 nan 0.000 0.446 153 A N 7.054 129.737 122.820 -0.229 0.000 2.256 153 A HA 0.554 4.873 4.320 -0.002 0.000 0.317 153 A C -0.689 176.731 177.584 -0.273 0.000 1.318 153 A CA -0.507 51.376 52.037 -0.256 0.000 0.894 153 A CB 0.554 19.366 19.000 -0.313 0.000 1.165 153 A HN 0.593 nan 8.150 nan 0.000 0.525 154 L N 3.484 124.592 121.223 -0.192 0.000 2.283 154 L HA 0.412 4.751 4.340 -0.002 0.000 0.287 154 L C 0.206 176.970 176.870 -0.176 0.000 1.073 154 L CA 0.561 55.295 54.840 -0.176 0.000 0.822 154 L CB 0.741 42.737 42.059 -0.106 0.000 1.186 154 L HN 0.592 nan 8.230 nan 0.000 0.436 155 T N 5.255 119.675 114.554 -0.222 0.000 2.794 155 T HA 0.298 4.647 4.350 -0.002 0.000 0.296 155 T C 1.092 175.779 174.700 -0.020 0.000 0.949 155 T CA 0.077 62.096 62.100 -0.135 0.000 1.101 155 T CB 0.886 69.623 68.868 -0.218 0.000 0.905 155 T HN 0.570 nan 8.240 nan 0.000 0.516 156 V N -0.245 119.659 119.914 -0.017 0.000 3.556 156 V HA 0.234 4.352 4.120 -0.002 0.000 0.287 156 V C 0.883 176.971 176.094 -0.010 0.000 1.422 156 V CA -0.170 62.105 62.300 -0.042 0.000 1.038 156 V CB 0.087 31.828 31.823 -0.138 0.000 0.850 156 V HN 0.767 nan 8.190 nan 0.000 0.437 157 D N 0.440 120.869 120.400 0.048 0.000 2.491 157 D HA 0.092 4.731 4.640 -0.002 0.000 0.228 157 D C 0.406 176.668 176.300 -0.062 0.000 1.183 157 D CA -0.160 53.863 54.000 0.037 0.000 0.827 157 D CB -0.616 40.243 40.800 0.098 0.000 0.989 157 D HN 0.353 nan 8.370 nan 0.000 0.494 158 T N 3.570 118.089 114.554 -0.059 0.000 2.778 158 T HA 0.110 4.459 4.350 -0.002 0.000 0.282 158 T C -2.043 172.510 174.700 -0.245 0.000 0.983 158 T CA -0.727 61.260 62.100 -0.188 0.000 1.193 158 T CB 0.497 69.344 68.868 -0.034 0.000 0.938 158 T HN 0.237 nan 8.240 nan 0.000 0.523 159 P HA 0.162 nan 4.420 nan 0.000 0.269 159 P C 0.012 177.247 177.300 -0.108 0.000 1.215 159 P CA -0.461 62.527 63.100 -0.187 0.000 0.780 159 P CB 0.917 32.520 31.700 -0.162 0.000 0.898 160 R N 1.533 121.992 120.500 -0.069 0.000 2.596 160 R HA 0.585 4.924 4.340 -0.002 0.000 0.267 160 R C -0.296 175.980 176.300 -0.041 0.000 1.026 160 R CA -0.671 55.395 56.100 -0.057 0.000 1.087 160 R CB 0.241 30.512 30.300 -0.048 0.000 1.132 160 R HN 0.419 nan 8.270 nan 0.000 0.531 169 K N 2.018 122.391 120.400 -0.045 0.000 2.074 169 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 169 K C 1.288 177.890 176.600 0.004 0.000 1.048 169 K CA 2.056 58.318 56.287 -0.041 0.000 0.926 169 K CB -0.161 32.298 32.500 -0.068 0.000 0.713 169 K HN 0.386 nan 8.250 nan 0.000 0.444 170 N N 0.106 118.806 118.700 -0.001 0.000 2.467 170 N HA -0.003 4.735 4.740 -0.002 0.000 0.184 170 N C 0.984 176.503 175.510 0.015 0.000 1.106 170 N CA 0.197 53.247 53.050 0.000 0.000 0.892 170 N CB 0.294 38.776 38.487 -0.008 0.000 0.969 170 N HN 0.228 nan 8.380 nan 0.000 0.454 171 R N -1.176 119.350 120.500 0.044 0.000 2.404 171 R HA 0.141 4.480 4.340 -0.002 0.000 0.237 171 R C -0.512 175.853 176.300 0.109 0.000 0.907 171 R CA -0.169 55.965 56.100 0.057 0.000 1.063 171 R CB 0.605 30.939 30.300 0.058 0.000 1.134 171 R HN -0.027 nan 8.270 nan 0.000 0.529 172 F N 1.458 121.368 119.950 -0.066 0.000 2.492 172 F HA 0.414 4.940 4.527 -0.002 0.000 0.327 172 F C -0.287 175.466 175.800 -0.078 0.000 1.079 172 F CA -1.263 56.691 58.000 -0.076 0.000 0.967 172 F CB 1.502 40.438 39.000 -0.107 0.000 1.169 172 F HN -0.299 nan 8.300 nan 0.000 0.472 173 V N 4.437 123.952 119.914 -0.665 0.000 2.588 173 V HA 0.559 4.678 4.120 -0.002 0.000 0.304 173 V C -0.881 174.844 176.094 -0.615 0.000 1.042 173 V CA -0.971 61.065 62.300 -0.440 0.000 0.877 173 V CB 1.281 32.907 31.823 -0.327 0.000 0.996 173 V HN 0.768 nan 8.190 nan 0.000 0.425 174 L N 4.767 125.842 121.223 -0.246 0.000 2.418 174 L HA 0.504 4.843 4.340 -0.002 0.000 0.265 174 L C -1.788 174.997 176.870 -0.142 0.000 1.143 174 L CA -1.431 53.343 54.840 -0.110 0.000 0.809 174 L CB 1.500 43.564 42.059 0.008 0.000 1.124 174 L HN 0.548 nan 8.230 nan 0.000 0.456 175 P HA 0.114 nan 4.420 nan 0.000 0.270 175 P C -2.482 174.744 177.300 -0.122 0.000 1.223 175 P CA -0.791 62.260 63.100 -0.083 0.000 0.785 175 P CB -0.173 31.528 31.700 0.001 0.000 0.923 176 P HA 0.071 nan 4.420 nan 0.000 0.271 176 P C -0.241 176.823 177.300 -0.393 0.000 1.218 176 P CA 0.053 62.849 63.100 -0.505 0.000 0.780 176 P CB 0.215 31.447 31.700 -0.780 0.000 0.901 177 F N -2.141 117.818 119.950 0.015 0.000 2.619 177 F HA -0.228 4.298 4.527 -0.002 0.000 0.425 177 F C 0.714 176.542 175.800 0.048 0.000 0.575 177 F CA 0.168 58.185 58.000 0.028 0.000 1.289 177 F CB -2.083 36.932 39.000 0.025 0.000 1.859 177 F HN 0.219 nan 8.300 nan 0.000 0.280 178 L N 2.225 123.537 121.223 0.149 0.000 2.456 178 L HA 0.392 4.731 4.340 -0.002 0.000 0.277 178 L C 0.887 177.831 176.870 0.123 0.000 1.124 178 L CA 0.771 55.696 54.840 0.141 0.000 0.880 178 L CB 0.416 42.543 42.059 0.112 0.000 1.192 178 L HN 0.347 nan 8.230 nan 0.000 0.463 179 T N 0.489 115.133 114.554 0.151 0.000 2.887 179 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 179 T C -0.198 174.613 174.700 0.185 0.000 1.087 179 T CA -0.951 61.234 62.100 0.143 0.000 1.009 179 T CB 1.482 70.436 68.868 0.144 0.000 1.203 179 T HN 0.304 nan 8.240 nan 0.000 0.518 180 L N 2.744 124.093 121.223 0.210 0.000 2.387 180 L HA 0.279 4.617 4.340 -0.002 0.000 0.267 180 L C 1.643 178.738 176.870 0.375 0.000 1.197 180 L CA -0.835 54.209 54.840 0.340 0.000 1.070 180 L CB 0.024 42.302 42.059 0.366 0.000 1.349 180 L HN 0.640 nan 8.230 nan 0.000 0.422 181 K N 0.991 121.551 120.400 0.266 0.000 2.160 181 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 181 K C 1.341 178.020 176.600 0.131 0.000 1.047 181 K CA 1.162 57.562 56.287 0.188 0.000 0.930 181 K CB -0.042 32.548 32.500 0.150 0.000 0.720 181 K HN 0.547 nan 8.250 nan 0.000 0.450 182 N N 0.154 118.918 118.700 0.107 0.000 2.443 182 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 182 N C 1.093 176.400 175.510 -0.339 0.000 1.037 182 N CA 0.824 53.778 53.050 -0.161 0.000 0.896 182 N CB -0.115 38.219 38.487 -0.256 0.000 0.959 182 N HN 0.188 nan 8.380 nan 0.000 0.442 183 F N 0.851 120.859 119.950 0.097 0.000 2.664 183 F HA 0.213 4.739 4.527 -0.002 0.000 0.303 183 F C 0.436 176.284 175.800 0.081 0.000 1.092 183 F CA -0.164 57.892 58.000 0.093 0.000 1.305 183 F CB 0.277 39.366 39.000 0.149 0.000 1.054 183 F HN -0.268 nan 8.300 nan 0.000 0.565 184 E N 0.704 121.008 120.200 0.173 0.000 2.130 184 E HA 0.463 4.812 4.350 -0.002 0.000 0.284 184 E C 1.090 177.730 176.600 0.067 0.000 1.018 184 E CA 0.355 56.831 56.400 0.125 0.000 0.817 184 E CB 1.069 30.836 29.700 0.113 0.000 1.078 184 E HN 0.379 nan 8.360 nan 0.000 0.396 185 G N 3.378 112.218 108.800 0.066 0.000 2.561 185 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.203 185 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.203 185 G C 0.466 175.387 174.900 0.036 0.000 1.101 185 G CA -0.140 44.982 45.100 0.037 0.000 0.711 185 G HN 0.588 nan 8.290 nan 0.000 0.511 186 I N 0.830 121.421 120.570 0.035 0.000 2.634 186 I HA 0.629 4.798 4.170 -0.002 0.000 0.284 186 I C -0.264 175.906 176.117 0.089 0.000 1.124 186 I CA -0.248 61.075 61.300 0.038 0.000 1.417 186 I CB 1.038 39.040 38.000 0.004 0.000 1.396 186 I HN 0.127 nan 8.210 nan 0.000 0.571 187 D N 5.314 125.764 120.400 0.083 0.000 2.295 187 D HA 0.530 5.168 4.640 -0.002 0.000 0.248 187 D C -0.598 175.786 176.300 0.141 0.000 1.154 187 D CA -0.236 53.826 54.000 0.103 0.000 0.857 187 D CB 1.027 41.873 40.800 0.076 0.000 1.117 187 D HN 0.432 nan 8.370 nan 0.000 0.468 199 L N 1.026 122.220 121.223 -0.047 0.000 2.610 199 L HA 0.157 4.496 4.340 -0.002 0.000 0.232 199 L C 2.608 179.433 176.870 -0.076 0.000 1.149 199 L CA 1.939 56.753 54.840 -0.043 0.000 0.872 199 L CB -0.493 41.556 42.059 -0.018 0.000 0.992 199 L HN 0.539 nan 8.230 nan 0.000 0.447 200 S N -1.417 114.236 115.700 -0.079 0.000 2.359 200 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 200 S C 1.293 175.820 174.600 -0.122 0.000 1.039 200 S CA 1.373 59.508 58.200 -0.107 0.000 1.042 200 S CB -0.338 62.814 63.200 -0.079 0.000 0.915 200 S HN 0.521 nan 8.310 nan 0.000 0.439 201 S N -0.791 114.866 115.700 -0.072 0.000 2.607 201 S HA 0.469 4.938 4.470 -0.002 0.000 0.272 201 S C 0.444 175.065 174.600 0.035 0.000 1.166 201 S CA -0.146 58.027 58.200 -0.046 0.000 1.021 201 S CB 0.194 63.382 63.200 -0.019 0.000 1.113 201 S HN 0.502 nan 8.310 nan 0.000 0.531 202 Y N -0.603 119.617 120.300 -0.134 0.000 2.739 202 Y HA -0.405 4.144 4.550 -0.002 0.000 0.479 202 Y C 1.626 177.414 175.900 -0.186 0.000 1.139 202 Y CA 2.265 60.289 58.100 -0.126 0.000 2.846 202 Y CB -1.997 36.410 38.460 -0.088 0.000 1.043 202 Y HN 0.350 nan 8.280 nan 0.000 0.581 203 V N -0.266 119.564 119.914 -0.141 0.000 2.828 203 V HA -0.025 4.094 4.120 -0.002 0.000 0.260 203 V C 2.195 178.046 176.094 -0.405 0.000 1.101 203 V CA 2.253 64.353 62.300 -0.333 0.000 1.123 203 V CB -1.794 29.784 31.823 -0.409 0.000 0.704 203 V HN 0.851 nan 8.190 nan 0.000 0.493 204 A N 1.896 124.534 122.820 -0.303 0.000 1.827 204 A HA 0.057 4.376 4.320 -0.002 0.000 0.215 204 A C 2.119 179.551 177.584 -0.252 0.000 1.212 204 A CA 1.773 53.660 52.037 -0.251 0.000 0.624 204 A CB -1.617 17.277 19.000 -0.177 0.000 0.853 204 A HN 0.930 nan 8.150 nan 0.000 0.450 205 G N -1.587 107.072 108.800 -0.236 0.000 3.375 205 G HA2 0.289 4.248 3.960 -0.002 0.000 0.247 205 G HA3 0.289 4.248 3.960 -0.002 0.000 0.247 205 G C 0.832 175.541 174.900 -0.318 0.000 1.343 205 G CA 0.012 44.976 45.100 -0.227 0.000 1.368 205 G HN 0.368 nan 8.290 nan 0.000 0.549 206 Q N -0.172 119.347 119.800 -0.469 0.000 2.392 206 Q HA 0.163 4.502 4.340 -0.002 0.000 0.219 206 Q C 1.085 176.705 176.000 -0.634 0.000 0.895 206 Q CA -0.022 55.359 55.803 -0.704 0.000 0.929 206 Q CB 0.445 28.423 28.738 -1.266 0.000 1.077 206 Q HN 0.348 nan 8.270 nan 0.000 0.532 207 I N 2.501 122.816 120.570 -0.426 0.000 2.598 207 I HA -0.052 4.117 4.170 -0.002 0.000 0.284 207 I C 0.389 176.430 176.117 -0.127 0.000 1.140 207 I CA 0.054 61.238 61.300 -0.193 0.000 1.420 207 I CB 0.091 38.008 38.000 -0.139 0.000 1.387 207 I HN -0.065 nan 8.210 nan 0.000 0.553 208 D N 7.145 127.514 120.400 -0.051 0.000 2.365 208 D HA 0.104 4.742 4.640 -0.002 0.000 0.237 208 D C 0.985 177.254 176.300 -0.052 0.000 1.190 208 D CA -0.290 53.679 54.000 -0.052 0.000 0.867 208 D CB 0.738 41.522 40.800 -0.026 0.000 1.050 208 D HN 0.235 nan 8.370 nan 0.000 0.491 209 R N 1.782 122.243 120.500 -0.064 0.000 2.319 209 R HA 0.006 4.344 4.340 -0.002 0.000 0.204 209 R C 1.310 177.575 176.300 -0.059 0.000 0.954 209 R CA 0.126 56.189 56.100 -0.061 0.000 1.066 209 R CB -0.315 29.948 30.300 -0.061 0.000 0.991 209 R HN 0.357 nan 8.270 nan 0.000 0.486 210 S N -0.785 114.879 115.700 -0.060 0.000 2.556 210 S HA 0.143 4.612 4.470 -0.002 0.000 0.216 210 S C 0.880 175.440 174.600 -0.067 0.000 0.970 210 S CA -0.434 57.731 58.200 -0.058 0.000 0.912 210 S CB 0.073 63.239 63.200 -0.057 0.000 0.790 210 S HN 0.163 nan 8.310 nan 0.000 0.504 211 L N 3.642 124.820 121.223 -0.075 0.000 2.578 211 L HA 0.151 4.490 4.340 -0.002 0.000 0.279 211 L C 0.356 177.144 176.870 -0.137 0.000 1.227 211 L CA 0.421 55.205 54.840 -0.093 0.000 0.900 211 L CB 0.426 42.432 42.059 -0.089 0.000 1.144 211 L HN 0.660 nan 8.230 nan 0.000 0.496 212 S N 1.576 117.191 115.700 -0.142 0.000 2.720 212 S HA 0.304 4.773 4.470 -0.002 0.000 0.287 212 S C 0.168 174.644 174.600 -0.205 0.000 1.168 212 S CA -0.942 57.146 58.200 -0.186 0.000 0.832 212 S CB 0.606 63.778 63.200 -0.046 0.000 1.166 212 S HN 0.625 nan 8.310 nan 0.000 0.493 213 W N 1.795 123.006 121.300 -0.148 0.000 2.341 213 W HA -0.060 4.598 4.660 -0.002 0.000 0.283 213 W C 2.404 178.800 176.519 -0.207 0.000 1.215 213 W CA 1.325 58.477 57.345 -0.322 0.000 1.211 213 W CB -0.163 28.864 29.460 -0.722 0.000 1.131 213 W HN 0.879 nan 8.180 nan 0.000 0.552 214 K N -0.165 120.306 120.400 0.118 0.000 2.209 214 K HA -0.146 4.173 4.320 -0.002 0.000 0.204 214 K C 1.111 177.812 176.600 0.168 0.000 1.048 214 K CA 1.821 58.197 56.287 0.149 0.000 0.940 214 K CB -0.502 32.067 32.500 0.116 0.000 0.729 214 K HN 0.116 nan 8.250 nan 0.000 0.451 215 D N 1.103 121.574 120.400 0.118 0.000 2.277 215 D HA -0.053 4.586 4.640 -0.002 0.000 0.208 215 D C 1.929 178.391 176.300 0.271 0.000 0.962 215 D CA 0.775 54.892 54.000 0.195 0.000 0.865 215 D CB 0.305 41.151 40.800 0.077 0.000 0.939 215 D HN 0.102 nan 8.370 nan 0.000 0.510 216 V N 1.537 121.547 119.914 0.161 0.000 2.488 216 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 216 V C 2.595 178.797 176.094 0.180 0.000 1.046 216 V CA 1.501 63.892 62.300 0.151 0.000 1.053 216 V CB -0.508 31.420 31.823 0.175 0.000 0.679 216 V HN 0.131 nan 8.190 nan 0.000 0.458 217 A N -0.530 122.426 122.820 0.226 0.000 1.898 217 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 217 A C 1.962 179.655 177.584 0.182 0.000 1.181 217 A CA 1.853 54.016 52.037 0.210 0.000 0.620 217 A CB -0.852 18.293 19.000 0.241 0.000 0.819 217 A HN 0.755 nan 8.150 nan 0.000 0.442 218 W N 0.462 121.798 121.300 0.059 0.000 2.381 218 W HA -0.101 4.558 4.660 -0.002 0.000 0.301 218 W C 1.660 178.199 176.519 0.034 0.000 1.205 218 W CA 1.516 58.886 57.345 0.042 0.000 1.285 218 W CB -0.368 29.112 29.460 0.033 0.000 1.133 218 W HN 0.227 nan 8.180 nan 0.000 0.521 219 L N 0.711 121.806 121.223 -0.212 0.000 2.079 219 L HA -0.299 4.040 4.340 -0.002 0.000 0.210 219 L C 2.536 179.186 176.870 -0.366 0.000 1.081 219 L CA 1.881 56.426 54.840 -0.492 0.000 0.752 219 L CB -0.681 41.298 42.059 -0.132 0.000 0.896 219 L HN 0.149 nan 8.230 nan 0.000 0.433 220 Q N -1.302 118.396 119.800 -0.171 0.000 2.437 220 Q HA -0.157 4.182 4.340 -0.002 0.000 0.210 220 Q C 1.890 177.806 176.000 -0.140 0.000 0.972 220 Q CA 1.715 57.451 55.803 -0.112 0.000 0.903 220 Q CB -0.070 28.655 28.738 -0.022 0.000 0.967 220 Q HN 0.633 nan 8.270 nan 0.000 0.486 221 T N -1.918 112.508 114.554 -0.213 0.000 3.067 221 T HA 0.030 4.379 4.350 -0.002 0.000 0.257 221 T C 1.733 176.301 174.700 -0.219 0.000 1.105 221 T CA 0.288 62.286 62.100 -0.170 0.000 1.104 221 T CB -0.190 68.612 68.868 -0.110 0.000 0.925 221 T HN 0.460 nan 8.240 nan 0.000 0.498 222 I N -1.219 119.134 120.570 -0.361 0.000 3.783 222 I HA 0.401 4.570 4.170 -0.002 0.000 0.310 222 I C 0.446 176.440 176.117 -0.204 0.000 1.274 222 I CA -0.180 60.939 61.300 -0.302 0.000 1.294 222 I CB 0.498 38.232 38.000 -0.444 0.000 1.051 222 I HN 0.133 nan 8.210 nan 0.000 0.435 223 T N -0.243 114.200 114.554 -0.185 0.000 2.894 223 T HA 0.375 4.724 4.350 -0.002 0.000 0.309 223 T C 0.466 175.118 174.700 -0.080 0.000 1.208 223 T CA 0.042 62.072 62.100 -0.116 0.000 1.016 223 T CB 1.790 70.591 68.868 -0.112 0.000 1.192 223 T HN 0.227 nan 8.240 nan 0.000 0.491 224 S N 2.363 118.035 115.700 -0.046 0.000 2.540 224 S HA 0.367 4.836 4.470 -0.002 0.000 0.218 224 S C 0.716 175.313 174.600 -0.005 0.000 0.977 224 S CA -0.455 57.731 58.200 -0.023 0.000 0.918 224 S CB -0.368 62.825 63.200 -0.011 0.000 0.806 224 S HN 0.607 nan 8.310 nan 0.000 0.496 225 L N 2.417 123.636 121.223 -0.007 0.000 2.456 225 L HA 0.315 4.654 4.340 -0.002 0.000 0.272 225 L C -2.417 174.450 176.870 -0.006 0.000 1.189 225 L CA -1.965 52.883 54.840 0.013 0.000 0.846 225 L CB -0.168 41.901 42.059 0.016 0.000 1.111 225 L HN -0.038 nan 8.230 nan 0.000 0.475 226 P HA 0.038 nan 4.420 nan 0.000 0.264 226 P C -0.775 176.490 177.300 -0.057 0.000 1.193 226 P CA 0.186 63.275 63.100 -0.018 0.000 0.763 226 P CB 0.327 32.018 31.700 -0.015 0.000 0.810 227 I N 4.535 125.088 120.570 -0.030 0.000 2.339 227 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 227 I C 0.213 176.320 176.117 -0.017 0.000 0.994 227 I CA -0.413 60.865 61.300 -0.036 0.000 1.191 227 I CB 0.557 38.554 38.000 -0.004 0.000 1.343 227 I HN 0.185 nan 8.210 nan 0.000 0.458 228 L N 6.240 127.428 121.223 -0.058 0.000 2.309 228 L HA 0.492 4.831 4.340 -0.002 0.000 0.282 228 L C 0.022 176.886 176.870 -0.009 0.000 1.036 228 L CA -0.886 53.951 54.840 -0.004 0.000 0.806 228 L CB 2.248 44.281 42.059 -0.044 0.000 1.220 228 L HN 0.273 nan 8.230 nan 0.000 0.429 229 V N 4.607 124.551 119.914 0.050 0.000 2.348 229 V HA 0.213 4.332 4.120 -0.002 0.000 0.270 229 V C 0.010 176.114 176.094 0.018 0.000 1.037 229 V CA -0.397 61.918 62.300 0.024 0.000 0.872 229 V CB 1.201 33.076 31.823 0.087 0.000 1.002 229 V HN 0.751 nan 8.190 nan 0.000 0.464 230 K N 5.676 126.049 120.400 -0.045 0.000 2.281 230 K HA 0.640 4.959 4.320 -0.002 0.000 0.272 230 K C 0.470 177.060 176.600 -0.017 0.000 1.048 230 K CA 0.425 56.680 56.287 -0.052 0.000 0.898 230 K CB 0.744 33.154 32.500 -0.151 0.000 1.128 230 K HN 1.061 nan 8.250 nan 0.000 0.460 231 G N 2.328 111.142 108.800 0.024 0.000 2.161 231 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.140 231 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.140 231 G C -0.706 174.227 174.900 0.054 0.000 1.040 231 G CA -0.481 44.647 45.100 0.046 0.000 0.735 231 G HN 0.449 nan 8.290 nan 0.000 0.496 232 V N 1.483 121.439 119.914 0.070 0.000 2.439 232 V HA 0.610 4.729 4.120 -0.002 0.000 0.282 232 V C 1.056 177.196 176.094 0.077 0.000 1.039 232 V CA 0.229 62.581 62.300 0.087 0.000 0.913 232 V CB 1.282 33.174 31.823 0.115 0.000 0.983 232 V HN 0.572 nan 8.190 nan 0.000 0.460 233 I N 1.602 122.213 120.570 0.069 0.000 4.442 233 I HA 0.302 4.471 4.170 -0.002 0.000 0.331 233 I C 0.599 176.740 176.117 0.039 0.000 1.364 233 I CA -0.030 61.302 61.300 0.052 0.000 1.207 233 I CB 0.260 38.289 38.000 0.049 0.000 1.298 233 I HN 0.572 nan 8.210 nan 0.000 0.463 234 T N -2.096 112.488 114.554 0.050 0.000 2.908 234 T HA 0.809 5.158 4.350 -0.002 0.000 0.290 234 T C 1.001 175.724 174.700 0.038 0.000 1.034 234 T CA -0.197 61.925 62.100 0.037 0.000 1.010 234 T CB 2.318 71.212 68.868 0.043 0.000 1.068 234 T HN 0.073 nan 8.240 nan 0.000 0.481 235 A N 0.993 123.824 122.820 0.018 0.000 1.969 235 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 235 A C 2.021 179.616 177.584 0.017 0.000 1.169 235 A CA 1.461 53.506 52.037 0.013 0.000 0.635 235 A CB -0.927 18.071 19.000 -0.003 0.000 0.810 235 A HN 0.932 nan 8.150 nan 0.000 0.445 236 E N 0.472 120.686 120.200 0.023 0.000 2.058 236 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 236 E C 1.413 178.037 176.600 0.039 0.000 0.997 236 E CA 1.568 57.982 56.400 0.022 0.000 0.801 236 E CB -0.163 29.556 29.700 0.031 0.000 0.746 236 E HN 0.526 nan 8.360 nan 0.000 0.450 237 D N -0.318 120.143 120.400 0.101 0.000 2.224 237 D HA -0.012 4.627 4.640 -0.002 0.000 0.205 237 D C 1.754 178.152 176.300 0.163 0.000 0.965 237 D CA 1.003 55.125 54.000 0.204 0.000 0.852 237 D CB -0.131 40.852 40.800 0.305 0.000 0.947 237 D HN 0.180 nan 8.370 nan 0.000 0.494 238 A N 1.231 124.111 122.820 0.100 0.000 1.902 238 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 238 A C 2.182 179.777 177.584 0.018 0.000 1.181 238 A CA 1.089 53.172 52.037 0.076 0.000 0.623 238 A CB -0.377 18.652 19.000 0.048 0.000 0.818 238 A HN 0.105 nan 8.150 nan 0.000 0.443 239 R N -0.656 119.831 120.500 -0.021 0.000 2.081 239 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 239 R C 2.045 178.261 176.300 -0.141 0.000 1.131 239 R CA 1.486 57.546 56.100 -0.065 0.000 0.960 239 R CB -0.548 29.713 30.300 -0.064 0.000 0.856 239 R HN 0.508 nan 8.270 nan 0.000 0.436 240 L N 0.127 121.207 121.223 -0.238 0.000 2.131 240 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 240 L C 2.652 179.165 176.870 -0.595 0.000 1.092 240 L CA 1.041 55.549 54.840 -0.553 0.000 0.759 240 L CB -0.516 40.944 42.059 -0.999 0.000 0.903 240 L HN 0.258 nan 8.230 nan 0.000 0.435 241 A N -0.286 122.391 122.820 -0.238 0.000 1.877 241 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 241 A C 2.324 179.949 177.584 0.068 0.000 1.186 241 A CA 1.800 53.909 52.037 0.121 0.000 0.620 241 A CB -0.812 18.342 19.000 0.256 0.000 0.822 241 A HN 0.167 nan 8.150 nan 0.000 0.443 242 V N 0.075 119.991 119.914 0.002 0.000 2.261 242 V HA -0.338 3.781 4.120 -0.002 0.000 0.246 242 V C 2.641 178.707 176.094 -0.045 0.000 1.047 242 V CA 2.333 64.628 62.300 -0.009 0.000 1.015 242 V CB -1.053 30.754 31.823 -0.026 0.000 0.642 242 V HN 0.657 nan 8.190 nan 0.000 0.446 243 Q N -0.963 118.768 119.800 -0.115 0.000 2.181 243 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 243 Q C 1.877 177.727 176.000 -0.251 0.000 0.980 243 Q CA 1.340 57.025 55.803 -0.197 0.000 0.862 243 Q CB -0.164 28.408 28.738 -0.277 0.000 0.905 243 Q HN 0.716 nan 8.270 nan 0.000 0.429 244 H N -1.392 117.608 119.070 -0.116 0.000 2.526 244 H HA 0.160 4.714 4.556 -0.002 0.000 0.274 244 H C 0.900 176.260 175.328 0.055 0.000 0.999 244 H CA 0.727 56.768 56.048 -0.011 0.000 1.157 244 H CB 0.802 30.603 29.762 0.064 0.000 1.407 244 H HN 0.462 nan 8.280 nan 0.000 0.568 245 G N 0.948 109.808 108.800 0.100 0.000 2.136 245 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 245 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 245 G C 0.513 175.474 174.900 0.102 0.000 0.989 245 G CA 0.198 45.348 45.100 0.084 0.000 0.682 245 G HN 0.638 nan 8.290 nan 0.000 0.522 246 A N -0.209 122.695 122.820 0.139 0.000 2.445 246 A HA 0.774 5.093 4.320 -0.002 0.000 0.242 246 A C 1.555 179.192 177.584 0.088 0.000 1.075 246 A CA 1.009 53.124 52.037 0.130 0.000 0.777 246 A CB 0.665 19.774 19.000 0.182 0.000 1.013 246 A HN 1.766 nan 8.150 nan 0.000 0.493 247 A N 1.466 124.330 122.820 0.073 0.000 2.178 247 A HA 0.521 4.840 4.320 -0.002 0.000 0.211 247 A C 1.037 178.684 177.584 0.106 0.000 1.157 247 A CA 1.103 53.181 52.037 0.069 0.000 0.780 247 A CB -0.354 18.675 19.000 0.049 0.000 0.828 247 A HN 2.086 nan 8.150 nan 0.000 0.476 248 G N -1.407 107.472 108.800 0.132 0.000 2.547 248 G HA2 0.506 4.465 3.960 -0.002 0.000 0.291 248 G HA3 0.506 4.465 3.960 -0.002 0.000 0.291 248 G C -1.507 173.507 174.900 0.191 0.000 1.471 248 G CA -0.613 44.603 45.100 0.194 0.000 0.798 248 G HN 0.111 nan 8.290 nan 0.000 0.504 249 I N 0.284 120.961 120.570 0.179 0.000 2.608 249 I HA 0.491 4.660 4.170 -0.002 0.000 0.295 249 I C -0.602 175.677 176.117 0.270 0.000 1.049 249 I CA -0.890 60.513 61.300 0.172 0.000 1.063 249 I CB 2.460 40.521 38.000 0.101 0.000 1.248 249 I HN 0.239 nan 8.210 nan 0.000 0.424 250 I N 6.149 126.859 120.570 0.233 0.000 2.390 250 I HA 0.238 4.407 4.170 -0.002 0.000 0.283 250 I C -0.339 175.873 176.117 0.159 0.000 1.016 250 I CA -0.820 60.638 61.300 0.264 0.000 1.151 250 I CB 1.641 39.725 38.000 0.140 0.000 1.293 250 I HN 0.168 nan 8.210 nan 0.000 0.458 251 V N 5.439 125.450 119.914 0.162 0.000 2.425 251 V HA 0.135 4.254 4.120 -0.002 0.000 0.276 251 V C 0.460 176.620 176.094 0.110 0.000 1.017 251 V CA 0.619 62.988 62.300 0.114 0.000 1.062 251 V CB 0.538 32.421 31.823 0.100 0.000 0.997 251 V HN 0.813 nan 8.190 nan 0.000 0.476 252 S N 3.691 119.441 115.700 0.083 0.000 2.570 252 S HA 0.585 5.054 4.470 -0.002 0.000 0.270 252 S C -0.273 174.373 174.600 0.076 0.000 1.149 252 S CA -0.642 57.600 58.200 0.070 0.000 0.837 252 S CB 1.671 64.892 63.200 0.034 0.000 1.124 252 S HN 0.881 nan 8.310 nan 0.000 0.465 253 N N 1.045 119.795 118.700 0.084 0.000 2.377 253 N HA 0.203 4.941 4.740 -0.002 0.000 0.259 253 N C -0.280 175.326 175.510 0.161 0.000 1.332 253 N CA -0.200 52.913 53.050 0.106 0.000 0.877 253 N CB -0.682 37.858 38.487 0.088 0.000 1.299 253 N HN 0.827 nan 8.380 nan 0.000 0.501 254 H N 0.859 119.942 119.070 0.021 0.000 2.770 254 H HA -0.104 4.451 4.556 -0.002 0.000 0.309 254 H C 1.177 176.510 175.328 0.009 0.000 1.206 254 H CA 1.064 57.120 56.048 0.015 0.000 1.147 254 H CB -1.357 28.424 29.762 0.031 0.000 1.422 254 H HN 0.742 nan 8.280 nan 0.000 0.420 255 G N -0.656 108.167 108.800 0.038 0.000 2.198 255 G HA2 0.015 3.974 3.960 -0.002 0.000 0.260 255 G HA3 0.015 3.974 3.960 -0.002 0.000 0.260 255 G C 0.886 175.816 174.900 0.050 0.000 1.025 255 G CA 1.083 46.196 45.100 0.021 0.000 0.769 255 G HN 1.984 nan 8.290 nan 0.000 0.507 256 A N -2.179 120.686 122.820 0.075 0.000 2.872 256 A HA -0.236 4.083 4.320 -0.002 0.000 0.273 256 A C 1.481 179.109 177.584 0.072 0.000 1.442 256 A CA 2.315 54.393 52.037 0.069 0.000 0.801 256 A CB -1.633 17.388 19.000 0.036 0.000 1.031 256 A HN 1.242 nan 8.150 nan 0.000 0.582 257 R N -1.097 119.464 120.500 0.102 0.000 2.397 257 R HA 0.183 4.522 4.340 -0.002 0.000 0.241 257 R C 1.893 178.225 176.300 0.052 0.000 0.914 257 R CA 0.528 56.679 56.100 0.085 0.000 1.071 257 R CB 0.120 30.494 30.300 0.124 0.000 1.116 257 R HN 0.726 nan 8.270 nan 0.000 0.524 258 Q N 0.314 120.144 119.800 0.049 0.000 2.178 258 Q HA 0.110 4.449 4.340 -0.002 0.000 0.195 258 Q C -0.419 175.595 176.000 0.023 0.000 0.960 258 Q CA 0.890 56.692 55.803 -0.001 0.000 0.843 258 Q CB 0.607 29.336 28.738 -0.014 0.000 0.927 258 Q HN 0.103 nan 8.270 nan 0.000 0.487 259 L N 1.329 122.584 121.223 0.053 0.000 2.493 259 L HA 0.405 4.744 4.340 -0.002 0.000 0.265 259 L C -1.568 175.363 176.870 0.102 0.000 0.954 259 L CA -0.533 54.349 54.840 0.068 0.000 0.844 259 L CB 2.141 44.235 42.059 0.059 0.000 1.302 259 L HN -0.070 nan 8.230 nan 0.000 0.405 260 D N 2.558 123.038 120.400 0.133 0.000 2.329 260 D HA 0.381 5.020 4.640 -0.002 0.000 0.246 260 D C -0.442 176.005 176.300 0.245 0.000 1.111 260 D CA 1.030 55.127 54.000 0.162 0.000 0.941 260 D CB 0.509 41.425 40.800 0.192 0.000 1.169 260 D HN 0.542 nan 8.370 nan 0.000 0.441 261 Y N -1.477 118.915 120.300 0.153 0.000 4.569 261 Y HA -0.256 4.293 4.550 -0.002 0.000 0.237 261 Y C 0.157 176.066 175.900 0.014 0.000 1.090 261 Y CA 0.601 58.677 58.100 -0.040 0.000 2.052 261 Y CB -2.037 36.277 38.460 -0.243 0.000 1.621 261 Y HN 0.231 nan 8.280 nan 0.000 0.682 262 V N -1.314 118.717 119.914 0.194 0.000 2.863 262 V HA 0.771 4.890 4.120 -0.002 0.000 0.307 262 V C -1.649 174.579 176.094 0.224 0.000 1.061 262 V CA -2.096 60.296 62.300 0.153 0.000 1.024 262 V CB 1.543 33.434 31.823 0.114 0.000 1.049 262 V HN -0.043 nan 8.190 nan 0.000 0.471 263 P HA 0.271 nan 4.420 nan 0.000 0.272 263 P C -0.259 177.106 177.300 0.108 0.000 1.240 263 P CA -0.068 63.139 63.100 0.179 0.000 0.791 263 P CB 0.654 32.404 31.700 0.083 0.000 0.978 264 A N 1.185 124.036 122.820 0.051 0.000 2.477 264 A HA 0.213 4.532 4.320 -0.002 0.000 0.246 264 A C 1.748 179.315 177.584 -0.029 0.000 1.078 264 A CA 0.385 52.405 52.037 -0.028 0.000 0.770 264 A CB -0.745 18.191 19.000 -0.107 0.000 1.011 264 A HN 0.679 nan 8.150 nan 0.000 0.494 265 T N 0.983 115.529 114.554 -0.014 0.000 2.803 265 T HA -0.217 4.132 4.350 -0.002 0.000 0.269 265 T C 1.501 176.178 174.700 -0.037 0.000 1.052 265 T CA 1.763 63.866 62.100 0.004 0.000 1.136 265 T CB -0.392 68.508 68.868 0.053 0.000 0.864 265 T HN 0.509 nan 8.240 nan 0.000 0.467 266 I N 0.142 120.617 120.570 -0.157 0.000 2.830 266 I HA 0.090 4.259 4.170 -0.002 0.000 0.263 266 I C 1.960 178.035 176.117 -0.071 0.000 1.230 266 I CA 0.811 61.972 61.300 -0.230 0.000 1.480 266 I CB -0.395 37.122 38.000 -0.804 0.000 1.095 266 I HN 0.173 nan 8.210 nan 0.000 0.455 267 M N -0.404 119.157 119.600 -0.065 0.000 2.334 267 M HA 0.110 4.589 4.480 -0.002 0.000 0.266 267 M C 2.247 178.472 176.300 -0.125 0.000 1.082 267 M CA 1.309 56.574 55.300 -0.057 0.000 1.141 267 M CB -1.207 31.357 32.600 -0.059 0.000 1.380 267 M HN 0.351 nan 8.290 nan 0.000 0.440 268 A N -0.034 122.748 122.820 -0.063 0.000 2.081 268 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 268 A C 2.082 179.655 177.584 -0.018 0.000 1.158 268 A CA 0.362 52.368 52.037 -0.051 0.000 0.724 268 A CB -0.573 18.419 19.000 -0.013 0.000 0.826 268 A HN 0.359 nan 8.150 nan 0.000 0.463 269 L N 0.614 121.845 121.223 0.013 0.000 1.997 269 L HA -0.257 4.082 4.340 -0.002 0.000 0.216 269 L C 2.194 179.091 176.870 0.046 0.000 1.074 269 L CA 2.845 57.710 54.840 0.041 0.000 0.763 269 L CB -0.723 41.374 42.059 0.062 0.000 0.890 269 L HN 0.602 nan 8.230 nan 0.000 0.434 270 E N -0.711 119.535 120.200 0.076 0.000 2.085 270 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 270 E C 2.081 178.704 176.600 0.039 0.000 0.994 270 E CA 1.540 57.995 56.400 0.091 0.000 0.801 270 E CB -0.245 29.576 29.700 0.203 0.000 0.743 270 E HN 0.793 nan 8.360 nan 0.000 0.453 271 E N -0.073 120.124 120.200 -0.005 0.000 2.110 271 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 271 E C 2.020 178.618 176.600 -0.002 0.000 0.988 271 E CA 1.539 57.927 56.400 -0.019 0.000 0.804 271 E CB -0.073 29.595 29.700 -0.054 0.000 0.745 271 E HN 0.171 nan 8.360 nan 0.000 0.458 272 V N 1.050 120.967 119.914 0.006 0.000 2.453 272 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 272 V C 2.478 178.578 176.094 0.009 0.000 1.048 272 V CA 1.225 63.534 62.300 0.015 0.000 1.049 272 V CB 0.050 31.890 31.823 0.028 0.000 0.672 272 V HN 0.212 nan 8.190 nan 0.000 0.457 273 V N -0.305 119.615 119.914 0.009 0.000 2.343 273 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 273 V C 2.528 178.623 176.094 0.001 0.000 1.051 273 V CA 1.939 64.238 62.300 -0.001 0.000 1.036 273 V CB -0.620 31.207 31.823 0.007 0.000 0.654 273 V HN 0.432 nan 8.190 nan 0.000 0.451 274 K N 0.685 121.091 120.400 0.010 0.000 2.009 274 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 274 K C 2.211 178.812 176.600 0.000 0.000 1.049 274 K CA 1.724 58.016 56.287 0.009 0.000 0.929 274 K CB -0.959 31.550 32.500 0.014 0.000 0.714 274 K HN 0.448 nan 8.250 nan 0.000 0.440 275 A N 0.410 123.229 122.820 -0.001 0.000 1.978 275 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 275 A C 2.250 179.829 177.584 -0.010 0.000 1.170 275 A CA 2.026 54.059 52.037 -0.006 0.000 0.636 275 A CB -0.825 18.174 19.000 -0.003 0.000 0.810 275 A HN 0.327 nan 8.150 nan 0.000 0.448 276 A N -1.831 120.984 122.820 -0.008 0.000 2.066 276 A HA 0.039 4.358 4.320 -0.002 0.000 0.218 276 A C 1.124 178.698 177.584 -0.017 0.000 1.157 276 A CA 1.073 53.102 52.037 -0.013 0.000 0.670 276 A CB -0.422 18.568 19.000 -0.016 0.000 0.804 276 A HN 0.613 nan 8.150 nan 0.000 0.453 277 Q N -2.570 117.221 119.800 -0.014 0.000 2.453 277 Q HA -0.245 4.094 4.340 -0.002 0.000 0.294 277 Q C 0.842 176.833 176.000 -0.016 0.000 1.295 277 Q CA 0.466 56.261 55.803 -0.013 0.000 0.853 277 Q CB -2.326 26.404 28.738 -0.014 0.000 1.193 277 Q HN 1.662 nan 8.270 nan 0.000 0.461 278 G N -0.678 108.110 108.800 -0.020 0.000 2.175 278 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.265 278 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.265 278 G C 0.691 175.577 174.900 -0.024 0.000 0.979 278 G CA 0.936 46.021 45.100 -0.024 0.000 0.663 278 G HN 0.377 nan 8.290 nan 0.000 0.533 279 R N 0.184 120.671 120.500 -0.022 0.000 2.075 279 R HA 0.278 4.617 4.340 -0.002 0.000 0.232 279 R C 1.726 178.017 176.300 -0.016 0.000 1.126 279 R CA 1.887 57.977 56.100 -0.017 0.000 0.963 279 R CB -0.188 30.103 30.300 -0.016 0.000 0.858 279 R HN 0.866 nan 8.270 nan 0.000 0.435 280 I N -2.620 117.936 120.570 -0.023 0.000 2.865 280 I HA 0.542 4.711 4.170 -0.002 0.000 0.302 280 I C -2.539 173.530 176.117 -0.080 0.000 1.140 280 I CA -2.937 58.349 61.300 -0.024 0.000 1.021 280 I CB 2.589 40.594 38.000 0.008 0.000 1.233 280 I HN -0.177 nan 8.210 nan 0.000 0.427 281 P HA 0.214 nan 4.420 nan 0.000 0.275 281 P C -0.755 176.208 177.300 -0.561 0.000 1.227 281 P CA -0.150 62.739 63.100 -0.352 0.000 0.781 281 P CB 1.782 33.258 31.700 -0.375 0.000 0.906 282 V N 3.969 123.546 119.914 -0.563 0.000 2.459 282 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 282 V C -0.028 175.752 176.094 -0.524 0.000 1.029 282 V CA -0.268 61.793 62.300 -0.398 0.000 0.874 282 V CB 0.766 32.504 31.823 -0.141 0.000 0.985 282 V HN 0.388 nan 8.190 nan 0.000 0.438 283 F N 4.268 124.299 119.950 0.136 0.000 2.594 283 F HA 0.816 5.342 4.527 -0.002 0.000 0.335 283 F C -0.158 175.752 175.800 0.183 0.000 1.058 283 F CA -0.990 57.115 58.000 0.175 0.000 0.981 283 F CB 1.770 40.983 39.000 0.355 0.000 1.289 283 F HN 0.334 nan 8.300 nan 0.000 0.490 284 L N 1.417 122.879 121.223 0.399 0.000 2.434 284 L HA 0.672 5.010 4.340 -0.002 0.000 0.260 284 L C -2.010 175.044 176.870 0.306 0.000 0.983 284 L CA -0.458 54.555 54.840 0.288 0.000 0.820 284 L CB 2.202 44.384 42.059 0.205 0.000 1.361 284 L HN 0.834 nan 8.230 nan 0.000 0.410 285 D N 2.000 122.541 120.400 0.235 0.000 2.570 285 D HA 0.783 5.422 4.640 -0.002 0.000 0.244 285 D C -0.489 175.897 176.300 0.144 0.000 1.178 285 D CA -0.021 54.094 54.000 0.193 0.000 0.881 285 D CB 2.042 42.938 40.800 0.161 0.000 1.453 285 D HN 0.948 nan 8.370 nan 0.000 0.447 286 G N -1.174 107.700 108.800 0.123 0.000 3.224 286 G HA2 0.474 4.433 3.960 -0.002 0.000 0.684 286 G HA3 0.474 4.433 3.960 -0.002 0.000 0.684 286 G C 0.743 175.759 174.900 0.193 0.000 1.180 286 G CA 0.319 45.487 45.100 0.114 0.000 1.099 286 G HN 1.835 nan 8.290 nan 0.000 0.476 287 G N -0.833 108.059 108.800 0.154 0.000 2.162 287 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.260 287 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.260 287 G C 0.644 175.617 174.900 0.120 0.000 0.976 287 G CA 0.654 45.873 45.100 0.199 0.000 0.655 287 G HN 1.936 nan 8.290 nan 0.000 0.533 288 V N 1.359 121.301 119.914 0.047 0.000 2.439 288 V HA 0.490 4.609 4.120 -0.002 0.000 0.271 288 V C 1.278 177.302 176.094 -0.117 0.000 1.040 288 V CA 0.124 62.329 62.300 -0.159 0.000 1.002 288 V CB 1.232 33.009 31.823 -0.076 0.000 1.000 288 V HN 0.354 nan 8.190 nan 0.000 0.477 289 R N 3.114 123.512 120.500 -0.171 0.000 2.573 289 R HA 0.307 4.646 4.340 -0.002 0.000 0.224 289 R C 0.351 176.612 176.300 -0.065 0.000 0.904 289 R CA -0.070 55.988 56.100 -0.070 0.000 0.995 289 R CB 0.675 30.960 30.300 -0.026 0.000 1.430 289 R HN 0.465 nan 8.270 nan 0.000 0.631 290 R N -0.566 119.863 120.500 -0.118 0.000 2.854 290 R HA 0.434 4.773 4.340 -0.002 0.000 0.271 290 R C 1.045 177.326 176.300 -0.031 0.000 0.996 290 R CA -0.315 55.752 56.100 -0.055 0.000 0.961 290 R CB 0.832 31.110 30.300 -0.037 0.000 1.182 290 R HN 0.060 nan 8.270 nan 0.000 0.479 291 G N -0.049 108.782 108.800 0.052 0.000 2.448 291 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.219 291 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.219 291 G C 1.164 176.218 174.900 0.256 0.000 1.127 291 G CA 1.413 46.611 45.100 0.163 0.000 0.766 291 G HN 0.679 nan 8.290 nan 0.000 0.552 292 T N -1.029 113.640 114.554 0.192 0.000 2.867 292 T HA -0.066 4.283 4.350 -0.002 0.000 0.268 292 T C 1.739 176.611 174.700 0.286 0.000 1.057 292 T CA 1.435 63.736 62.100 0.335 0.000 1.136 292 T CB -0.138 68.938 68.868 0.347 0.000 0.874 292 T HN 0.136 nan 8.240 nan 0.000 0.466 293 D N 1.333 121.730 120.400 -0.005 0.000 2.144 293 D HA -0.021 4.618 4.640 -0.002 0.000 0.200 293 D C 2.351 178.625 176.300 -0.043 0.000 0.978 293 D CA 0.695 54.501 54.000 -0.323 0.000 0.833 293 D CB -0.444 39.778 40.800 -0.965 0.000 0.961 293 D HN 0.321 nan 8.370 nan 0.000 0.470 294 V N 0.976 120.870 119.914 -0.033 0.000 2.295 294 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 294 V C 2.204 178.342 176.094 0.073 0.000 1.049 294 V CA 1.297 63.530 62.300 -0.113 0.000 1.024 294 V CB -0.652 30.896 31.823 -0.459 0.000 0.648 294 V HN 0.057 nan 8.190 nan 0.000 0.447 295 F N 1.174 121.261 119.950 0.229 0.000 2.095 295 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 295 F C 2.447 178.420 175.800 0.289 0.000 1.104 295 F CA 2.039 60.294 58.000 0.426 0.000 1.232 295 F CB -0.253 39.045 39.000 0.496 0.000 0.987 295 F HN 0.008 nan 8.300 nan 0.000 0.475 296 K N -0.016 120.701 120.400 0.528 0.000 2.103 296 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 296 K C 2.274 179.012 176.600 0.230 0.000 1.048 296 K CA 1.244 57.744 56.287 0.354 0.000 0.930 296 K CB -0.544 32.155 32.500 0.332 0.000 0.716 296 K HN 0.371 nan 8.250 nan 0.000 0.444 297 A N 1.001 123.973 122.820 0.253 0.000 1.898 297 A HA -0.128 4.190 4.320 -0.002 0.000 0.216 297 A C 2.017 179.644 177.584 0.072 0.000 1.181 297 A CA 1.188 53.335 52.037 0.182 0.000 0.620 297 A CB -0.411 18.714 19.000 0.209 0.000 0.819 297 A HN 0.086 nan 8.150 nan 0.000 0.442 298 L N -0.318 120.914 121.223 0.014 0.000 2.083 298 L HA -0.094 4.244 4.340 -0.002 0.000 0.209 298 L C 2.920 179.743 176.870 -0.077 0.000 1.083 298 L CA 1.802 56.612 54.840 -0.049 0.000 0.752 298 L CB -0.922 41.087 42.059 -0.083 0.000 0.899 298 L HN 0.396 nan 8.230 nan 0.000 0.433 299 A N -1.488 121.266 122.820 -0.110 0.000 2.015 299 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 299 A C 1.973 179.563 177.584 0.010 0.000 1.163 299 A CA 1.078 53.070 52.037 -0.075 0.000 0.646 299 A CB -0.484 18.500 19.000 -0.027 0.000 0.806 299 A HN 0.288 nan 8.150 nan 0.000 0.448 300 L N -1.590 119.655 121.223 0.036 0.000 2.591 300 L HA 0.244 4.583 4.340 -0.002 0.000 0.228 300 L C 1.719 178.619 176.870 0.049 0.000 1.133 300 L CA 1.245 56.124 54.840 0.066 0.000 0.880 300 L CB -0.402 41.717 42.059 0.101 0.000 1.033 300 L HN 0.631 nan 8.230 nan 0.000 0.450 301 G N -1.871 106.940 108.800 0.019 0.000 2.255 301 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.196 301 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.196 301 G C 0.612 175.497 174.900 -0.026 0.000 0.998 301 G CA -0.053 45.046 45.100 -0.001 0.000 0.656 301 G HN 0.608 nan 8.290 nan 0.000 0.490 302 A N 0.521 123.335 122.820 -0.011 0.000 2.462 302 A HA 0.738 5.057 4.320 -0.002 0.000 0.243 302 A C 1.571 179.123 177.584 -0.054 0.000 1.076 302 A CA 1.196 53.214 52.037 -0.031 0.000 0.773 302 A CB 0.721 19.741 19.000 0.033 0.000 1.010 302 A HN 1.732 nan 8.150 nan 0.000 0.493 303 A N 1.565 124.311 122.820 -0.122 0.000 2.178 303 A HA 0.531 4.850 4.320 -0.002 0.000 0.211 303 A C 1.066 178.703 177.584 0.088 0.000 1.157 303 A CA 1.128 53.125 52.037 -0.067 0.000 0.780 303 A CB -0.400 18.477 19.000 -0.205 0.000 0.828 303 A HN 2.288 nan 8.150 nan 0.000 0.476 304 G N -1.864 107.023 108.800 0.145 0.000 2.338 304 G HA2 0.512 4.471 3.960 -0.002 0.000 0.295 304 G HA3 0.512 4.471 3.960 -0.002 0.000 0.295 304 G C -1.136 173.794 174.900 0.049 0.000 1.461 304 G CA 0.082 45.233 45.100 0.084 0.000 0.817 304 G HN 1.244 nan 8.290 nan 0.000 0.556 305 V N -2.372 117.444 119.914 -0.163 0.000 2.962 305 V HA 0.948 5.066 4.120 -0.002 0.000 0.313 305 V C -1.066 174.822 176.094 -0.344 0.000 1.099 305 V CA -1.375 60.852 62.300 -0.122 0.000 0.971 305 V CB 1.794 33.585 31.823 -0.053 0.000 1.028 305 V HN 0.724 nan 8.190 nan 0.000 0.430 306 F N 2.879 122.829 119.950 0.001 0.000 2.508 306 F HA 0.787 5.313 4.527 -0.002 0.000 0.325 306 F C 0.178 175.949 175.800 -0.048 0.000 1.090 306 F CA -0.849 57.123 58.000 -0.047 0.000 0.945 306 F CB 2.045 41.011 39.000 -0.055 0.000 1.156 306 F HN 0.702 nan 8.300 nan 0.000 0.463 307 I N -0.512 120.127 120.570 0.114 0.000 2.474 307 I HA 0.837 5.006 4.170 -0.002 0.000 0.294 307 I C 0.148 176.261 176.117 -0.006 0.000 1.005 307 I CA -0.446 60.872 61.300 0.030 0.000 1.113 307 I CB 1.798 39.789 38.000 -0.014 0.000 1.289 307 I HN 0.669 nan 8.210 nan 0.000 0.436 308 G N 4.882 113.651 108.800 -0.052 0.000 2.598 308 G HA2 0.140 4.099 3.960 -0.002 0.000 0.225 308 G HA3 0.140 4.099 3.960 -0.002 0.000 0.225 308 G C 1.247 176.020 174.900 -0.212 0.000 1.631 308 G CA -0.377 44.649 45.100 -0.124 0.000 0.821 308 G HN 0.642 nan 8.290 nan 0.000 0.610 309 R N 1.140 121.481 120.500 -0.265 0.000 2.119 309 R HA -0.118 4.221 4.340 -0.002 0.000 0.246 309 R C -0.150 175.866 176.300 -0.474 0.000 1.146 309 R CA 2.004 57.798 56.100 -0.509 0.000 0.962 309 R CB -1.189 28.849 30.300 -0.436 0.000 0.863 309 R HN 0.308 nan 8.270 nan 0.000 0.442 310 P HA -0.141 nan 4.420 nan 0.000 0.217 310 P C 1.298 178.542 177.300 -0.093 0.000 1.148 310 P CA 1.077 64.190 63.100 0.021 0.000 0.828 310 P CB 0.048 31.773 31.700 0.043 0.000 0.783 311 V N 0.064 119.876 119.914 -0.169 0.000 2.295 311 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 311 V C 2.558 178.512 176.094 -0.233 0.000 1.049 311 V CA 2.260 64.451 62.300 -0.181 0.000 1.024 311 V CB -1.500 30.233 31.823 -0.151 0.000 0.648 311 V HN 0.070 nan 8.190 nan 0.000 0.447 312 V N -2.547 117.143 119.914 -0.373 0.000 2.453 312 V HA -0.156 3.963 4.120 -0.002 0.000 0.247 312 V C 2.298 178.224 176.094 -0.281 0.000 1.048 312 V CA 1.704 63.732 62.300 -0.454 0.000 1.049 312 V CB -1.007 30.277 31.823 -0.898 0.000 0.672 312 V HN 0.325 nan 8.190 nan 0.000 0.457 313 F N 2.793 122.631 119.950 -0.186 0.000 2.113 313 F HA -0.030 4.495 4.527 -0.002 0.000 0.297 313 F C 3.027 178.761 175.800 -0.111 0.000 1.103 313 F CA 1.592 59.564 58.000 -0.047 0.000 1.248 313 F CB -1.377 37.655 39.000 0.053 0.000 0.999 313 F HN 0.408 nan 8.300 nan 0.000 0.475 314 S N -0.037 115.567 115.700 -0.160 0.000 2.402 314 S HA -0.133 4.336 4.470 -0.002 0.000 0.229 314 S C 1.998 176.377 174.600 -0.369 0.000 1.021 314 S CA 0.814 58.572 58.200 -0.738 0.000 0.974 314 S CB -0.944 61.607 63.200 -1.082 0.000 0.800 314 S HN 0.248 nan 8.310 nan 0.000 0.484 315 L N 2.169 123.273 121.223 -0.198 0.000 2.056 315 L HA 0.208 4.547 4.340 -0.002 0.000 0.207 315 L C 2.712 179.606 176.870 0.039 0.000 1.078 315 L CA 1.611 56.373 54.840 -0.129 0.000 0.749 315 L CB -1.327 40.683 42.059 -0.082 0.000 0.901 315 L HN 0.364 nan 8.230 nan 0.000 0.433 316 A N -0.867 122.027 122.820 0.124 0.000 1.930 316 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 316 A C 2.387 180.109 177.584 0.230 0.000 1.175 316 A CA 1.690 53.873 52.037 0.243 0.000 0.627 316 A CB -0.977 18.201 19.000 0.297 0.000 0.815 316 A HN 0.529 nan 8.150 nan 0.000 0.443 317 A N -0.472 122.450 122.820 0.170 0.000 1.832 317 A HA -0.028 4.291 4.320 -0.002 0.000 0.214 317 A C 1.661 179.351 177.584 0.177 0.000 1.204 317 A CA 1.587 53.745 52.037 0.201 0.000 0.606 317 A CB -0.271 18.930 19.000 0.335 0.000 0.849 317 A HN 0.501 nan 8.150 nan 0.000 0.445 318 E N -1.737 118.519 120.200 0.093 0.000 2.758 318 E HA 0.389 4.738 4.350 -0.002 0.000 0.215 318 E C 0.765 177.328 176.600 -0.062 0.000 0.985 318 E CA 0.145 56.591 56.400 0.075 0.000 1.102 318 E CB 0.687 30.462 29.700 0.125 0.000 1.042 318 E HN 0.756 nan 8.360 nan 0.000 0.480 319 G N 2.207 110.866 108.800 -0.236 0.000 2.574 319 G HA2 -0.474 3.485 3.960 -0.002 0.000 0.286 319 G HA3 -0.474 3.485 3.960 -0.002 0.000 0.286 319 G C 0.847 175.537 174.900 -0.349 0.000 1.212 319 G CA 0.435 45.125 45.100 -0.684 0.000 0.979 319 G HN 0.392 nan 8.290 nan 0.000 0.557 320 E N 0.429 120.465 120.200 -0.273 0.000 2.118 320 E HA -0.030 4.319 4.350 -0.002 0.000 0.195 320 E C 2.895 179.440 176.600 -0.092 0.000 0.992 320 E CA 1.929 58.248 56.400 -0.136 0.000 0.804 320 E CB -0.437 29.219 29.700 -0.073 0.000 0.741 320 E HN 0.904 nan 8.360 nan 0.000 0.458 321 A N 0.511 123.289 122.820 -0.069 0.000 1.930 321 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 321 A C 2.348 179.927 177.584 -0.009 0.000 1.175 321 A CA 1.558 53.585 52.037 -0.017 0.000 0.627 321 A CB -0.919 18.090 19.000 0.015 0.000 0.815 321 A HN 0.440 nan 8.150 nan 0.000 0.443 322 G N -0.600 108.157 108.800 -0.072 0.000 2.394 322 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.215 322 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.215 322 G C 1.483 176.234 174.900 -0.248 0.000 1.165 322 G CA 1.151 46.140 45.100 -0.184 0.000 0.784 322 G HN 0.297 nan 8.290 nan 0.000 0.535 323 V N 0.901 120.695 119.914 -0.200 0.000 2.343 323 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 323 V C 2.764 178.813 176.094 -0.075 0.000 1.051 323 V CA 2.066 64.276 62.300 -0.150 0.000 1.036 323 V CB -0.398 31.348 31.823 -0.128 0.000 0.654 323 V HN 0.335 nan 8.190 nan 0.000 0.451 324 K N 0.023 120.393 120.400 -0.049 0.000 2.097 324 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 324 K C 2.268 178.877 176.600 0.016 0.000 1.049 324 K CA 1.386 57.663 56.287 -0.018 0.000 0.933 324 K CB -0.183 32.310 32.500 -0.011 0.000 0.717 324 K HN 0.332 nan 8.250 nan 0.000 0.442 325 K N 0.872 121.302 120.400 0.051 0.000 2.097 325 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 325 K C 2.000 178.679 176.600 0.132 0.000 1.050 325 K CA 0.750 57.104 56.287 0.113 0.000 0.938 325 K CB 0.087 32.715 32.500 0.214 0.000 0.718 325 K HN -0.100 nan 8.250 nan 0.000 0.442 326 V N 1.600 121.591 119.914 0.128 0.000 2.255 326 V HA -0.281 3.837 4.120 -0.002 0.000 0.247 326 V C 2.185 178.310 176.094 0.053 0.000 1.051 326 V CA 1.738 64.108 62.300 0.117 0.000 1.018 326 V CB -0.383 31.466 31.823 0.044 0.000 0.641 326 V HN 0.318 nan 8.190 nan 0.000 0.445 327 L N -0.512 120.721 121.223 0.017 0.000 2.083 327 L HA -0.240 4.099 4.340 -0.002 0.000 0.209 327 L C 2.612 179.492 176.870 0.016 0.000 1.083 327 L CA 1.746 56.586 54.840 -0.001 0.000 0.752 327 L CB -0.609 41.436 42.059 -0.022 0.000 0.899 327 L HN 0.364 nan 8.230 nan 0.000 0.433 328 Q N 0.219 120.036 119.800 0.027 0.000 2.046 328 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 328 Q C 2.260 178.284 176.000 0.039 0.000 0.975 328 Q CA 1.719 57.540 55.803 0.031 0.000 0.836 328 Q CB -0.154 28.602 28.738 0.030 0.000 0.896 328 Q HN 0.359 nan 8.270 nan 0.000 0.428 329 M N -0.858 118.771 119.600 0.048 0.000 2.080 329 M HA -0.211 4.268 4.480 -0.002 0.000 0.260 329 M C 2.215 178.544 176.300 0.047 0.000 1.068 329 M CA 1.660 56.986 55.300 0.045 0.000 1.109 329 M CB -0.311 32.321 32.600 0.053 0.000 1.342 329 M HN 0.329 nan 8.290 nan 0.000 0.405 330 M N -1.001 118.627 119.600 0.046 0.000 2.159 330 M HA -0.206 4.273 4.480 -0.002 0.000 0.263 330 M C 2.321 178.675 176.300 0.090 0.000 1.063 330 M CA 1.551 56.879 55.300 0.045 0.000 1.110 330 M CB -0.618 31.985 32.600 0.006 0.000 1.374 330 M HN 0.265 nan 8.290 nan 0.000 0.411 331 R N 0.730 121.279 120.500 0.082 0.000 2.073 331 R HA -0.174 4.164 4.340 -0.002 0.000 0.234 331 R C 1.471 177.847 176.300 0.127 0.000 1.134 331 R CA 2.033 58.209 56.100 0.127 0.000 0.952 331 R CB -0.191 30.155 30.300 0.076 0.000 0.850 331 R HN 0.282 nan 8.270 nan 0.000 0.433 332 D N 0.419 120.861 120.400 0.070 0.000 2.144 332 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 332 D C 1.759 178.079 176.300 0.034 0.000 0.984 332 D CA 1.301 55.323 54.000 0.037 0.000 0.834 332 D CB -0.123 40.688 40.800 0.019 0.000 0.955 332 D HN 0.471 nan 8.370 nan 0.000 0.465 333 E N -0.350 119.887 120.200 0.061 0.000 2.072 333 E HA -0.127 4.221 4.350 -0.002 0.000 0.190 333 E C 1.867 178.528 176.600 0.102 0.000 0.982 333 E CA 0.313 56.747 56.400 0.055 0.000 0.803 333 E CB -0.155 29.582 29.700 0.061 0.000 0.755 333 E HN 0.185 nan 8.360 nan 0.000 0.453 334 F N 2.344 122.294 119.950 -0.001 0.000 2.134 334 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 334 F C 2.189 178.002 175.800 0.021 0.000 1.097 334 F CA 1.633 59.652 58.000 0.032 0.000 1.264 334 F CB -0.143 38.883 39.000 0.044 0.000 1.001 334 F HN -0.066 nan 8.300 nan 0.000 0.479 335 E N -0.090 120.038 120.200 -0.121 0.000 2.077 335 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 335 E C 2.222 178.696 176.600 -0.210 0.000 0.989 335 E CA 1.299 57.563 56.400 -0.225 0.000 0.800 335 E CB -0.384 29.260 29.700 -0.094 0.000 0.746 335 E HN 0.412 nan 8.360 nan 0.000 0.452 336 L N 0.738 121.876 121.223 -0.143 0.000 2.093 336 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 336 L C 2.250 178.982 176.870 -0.231 0.000 1.085 336 L CA 1.882 56.631 54.840 -0.152 0.000 0.755 336 L CB -0.586 41.409 42.059 -0.107 0.000 0.904 336 L HN 0.108 nan 8.230 nan 0.000 0.435 337 T N -0.620 113.774 114.554 -0.266 0.000 2.788 337 T HA -0.195 4.153 4.350 -0.002 0.000 0.268 337 T C 1.895 176.264 174.700 -0.551 0.000 1.044 337 T CA 1.959 63.788 62.100 -0.452 0.000 1.139 337 T CB -0.193 68.460 68.868 -0.358 0.000 0.867 337 T HN 0.304 nan 8.240 nan 0.000 0.454 338 M N 0.862 120.228 119.600 -0.389 0.000 2.099 338 M HA -0.020 4.459 4.480 -0.002 0.000 0.262 338 M C 2.871 179.040 176.300 -0.218 0.000 1.067 338 M CA 1.539 56.690 55.300 -0.248 0.000 1.124 338 M CB -0.479 31.939 32.600 -0.303 0.000 1.353 338 M HN 0.303 nan 8.290 nan 0.000 0.410 339 A N 0.555 123.248 122.820 -0.212 0.000 1.908 339 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 339 A C 2.066 179.552 177.584 -0.163 0.000 1.181 339 A CA 1.494 53.438 52.037 -0.156 0.000 0.627 339 A CB -0.983 17.936 19.000 -0.134 0.000 0.818 339 A HN 0.472 nan 8.150 nan 0.000 0.445 340 L N -0.477 120.610 121.223 -0.226 0.000 2.291 340 L HA -0.065 4.274 4.340 -0.002 0.000 0.214 340 L C 2.261 178.988 176.870 -0.238 0.000 1.120 340 L CA 1.102 55.804 54.840 -0.230 0.000 0.799 340 L CB -0.122 41.769 42.059 -0.280 0.000 0.925 340 L HN 0.279 nan 8.230 nan 0.000 0.446 341 S N -0.594 114.927 115.700 -0.298 0.000 2.528 341 S HA 0.174 4.643 4.470 -0.002 0.000 0.219 341 S C 1.338 175.942 174.600 0.007 0.000 0.985 341 S CA 0.662 58.748 58.200 -0.191 0.000 0.914 341 S CB 0.539 63.511 63.200 -0.379 0.000 0.776 341 S HN 0.596 nan 8.310 nan 0.000 0.526 342 G N 0.912 109.690 108.800 -0.036 0.000 2.164 342 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.212 342 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.212 342 G C -0.103 174.809 174.900 0.020 0.000 1.031 342 G CA -0.241 44.873 45.100 0.024 0.000 0.730 342 G HN 0.505 nan 8.290 nan 0.000 0.501 343 C N -0.244 119.032 119.300 -0.040 0.000 2.319 343 C HA 0.634 5.093 4.460 -0.002 0.000 0.323 343 C C 1.482 176.436 174.990 -0.059 0.000 1.277 343 C CA -0.775 58.212 59.018 -0.052 0.000 1.517 343 C CB 1.196 28.899 27.740 -0.062 0.000 2.206 343 C HN 0.575 nan 8.230 nan 0.000 0.486 344 R N 1.186 121.661 120.500 -0.042 0.000 2.290 344 R HA 0.141 4.480 4.340 -0.002 0.000 0.197 344 R C 0.647 176.922 176.300 -0.041 0.000 0.913 344 R CA 0.408 56.482 56.100 -0.043 0.000 1.040 344 R CB 0.276 30.561 30.300 -0.025 0.000 0.992 344 R HN 0.839 nan 8.270 nan 0.000 0.500 345 S N -1.702 113.976 115.700 -0.036 0.000 2.596 345 S HA 0.276 4.745 4.470 -0.002 0.000 0.270 345 S C 0.606 175.194 174.600 -0.020 0.000 1.155 345 S CA -0.923 57.265 58.200 -0.021 0.000 0.827 345 S CB 1.094 64.290 63.200 -0.006 0.000 1.130 345 S HN -0.039 nan 8.310 nan 0.000 0.467 346 L N 0.851 122.080 121.223 0.010 0.000 2.131 346 L HA -0.025 4.314 4.340 -0.002 0.000 0.210 346 L C 2.717 179.581 176.870 -0.010 0.000 1.092 346 L CA 1.155 56.008 54.840 0.023 0.000 0.759 346 L CB -0.511 41.588 42.059 0.067 0.000 0.903 346 L HN 0.774 nan 8.230 nan 0.000 0.435 347 K N 1.011 121.410 120.400 -0.002 0.000 2.209 347 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 347 K C 1.484 178.083 176.600 -0.000 0.000 1.048 347 K CA 1.329 57.616 56.287 -0.000 0.000 0.940 347 K CB 0.096 32.600 32.500 0.006 0.000 0.729 347 K HN 0.479 nan 8.250 nan 0.000 0.451 348 E N 0.001 120.195 120.200 -0.010 0.000 2.489 348 E HA 0.077 4.426 4.350 -0.002 0.000 0.193 348 E C 0.052 176.631 176.600 -0.036 0.000 1.057 348 E CA -0.152 56.252 56.400 0.006 0.000 0.866 348 E CB 0.300 30.004 29.700 0.007 0.000 0.916 348 E HN 0.230 nan 8.360 nan 0.000 0.500 349 I N 2.605 123.105 120.570 -0.116 0.000 2.363 349 I HA -0.006 4.162 4.170 -0.002 0.000 0.292 349 I C 0.481 176.564 176.117 -0.057 0.000 1.075 349 I CA -0.198 60.945 61.300 -0.262 0.000 1.333 349 I CB 0.468 38.202 38.000 -0.443 0.000 1.415 349 I HN -0.026 nan 8.210 nan 0.000 0.502 350 S N 5.481 121.314 115.700 0.221 0.000 2.664 350 S HA 0.449 4.918 4.470 -0.002 0.000 0.304 350 S C 0.780 175.492 174.600 0.187 0.000 1.099 350 S CA -0.931 57.405 58.200 0.228 0.000 1.003 350 S CB 2.180 65.528 63.200 0.247 0.000 1.092 350 S HN 0.630 nan 8.310 nan 0.000 0.525 351 R N 1.477 122.034 120.500 0.095 0.000 2.159 351 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 351 R C 2.023 178.360 176.300 0.061 0.000 1.131 351 R CA 2.164 58.303 56.100 0.066 0.000 0.982 351 R CB -1.175 29.152 30.300 0.044 0.000 0.868 351 R HN 0.827 nan 8.270 nan 0.000 0.453 352 S N -1.858 113.869 115.700 0.046 0.000 2.603 352 S HA -0.034 4.435 4.470 -0.002 0.000 0.220 352 S C 1.081 175.664 174.600 -0.029 0.000 0.967 352 S CA 0.389 58.578 58.200 -0.018 0.000 0.920 352 S CB -0.384 62.774 63.200 -0.069 0.000 0.773 352 S HN 0.509 nan 8.310 nan 0.000 0.529 353 H N 1.410 120.554 119.070 0.123 0.000 2.547 353 H HA 0.438 4.993 4.556 -0.002 0.000 0.266 353 H C 0.671 176.171 175.328 0.287 0.000 0.988 353 H CA 0.650 56.839 56.048 0.236 0.000 1.147 353 H CB 0.070 30.055 29.762 0.371 0.000 1.365 353 H HN 0.671 nan 8.280 nan 0.000 0.589 354 I N -3.574 117.138 120.570 0.237 0.000 3.174 354 I HA 0.776 4.945 4.170 -0.002 0.000 0.313 354 I C -1.170 174.926 176.117 -0.035 0.000 1.155 354 I CA -1.730 59.632 61.300 0.102 0.000 0.977 354 I CB 2.518 40.549 38.000 0.052 0.000 1.248 354 I HN -0.231 nan 8.210 nan 0.000 0.453 355 A N 2.807 125.556 122.820 -0.119 0.000 2.545 355 A HA 0.836 5.155 4.320 -0.002 0.000 0.300 355 A C -0.004 177.403 177.584 -0.295 0.000 1.252 355 A CA -0.389 51.543 52.037 -0.175 0.000 0.753 355 A CB 0.439 19.372 19.000 -0.111 0.000 1.144 355 A HN 1.136 nan 8.150 nan 0.000 0.457 356 A N 1.463 123.980 122.820 -0.505 0.000 2.406 356 A HA 0.353 4.672 4.320 -0.002 0.000 0.243 356 A C 1.056 178.250 177.584 -0.649 0.000 1.082 356 A CA 0.497 52.031 52.037 -0.839 0.000 0.786 356 A CB 0.021 17.927 19.000 -1.822 0.000 1.029 356 A HN 0.849 nan 8.150 nan 0.000 0.495 357 D N -0.068 120.080 120.400 -0.420 0.000 2.239 357 D HA -0.189 4.450 4.640 -0.002 0.000 0.202 357 D C 1.253 177.594 176.300 0.069 0.000 0.993 357 D CA 2.242 56.208 54.000 -0.058 0.000 0.874 357 D CB -0.111 40.775 40.800 0.144 0.000 0.922 357 D HN 0.759 nan 8.370 nan 0.000 0.464 358 W N -0.422 120.879 121.300 0.001 0.000 3.325 358 W HA 0.426 5.086 4.660 -0.001 0.000 0.370 358 W C -0.485 176.038 176.519 0.006 0.000 1.169 358 W CA -0.803 56.545 57.345 0.006 0.000 1.874 358 W CB -0.060 29.404 29.460 0.006 0.000 1.076 358 W HN -0.323 nan 8.180 nan 0.000 0.684 359 D N 0.000 120.283 120.400 -0.195 0.000 6.856 359 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 359 D CA 0.000 53.907 54.000 -0.155 0.000 0.868 359 D CB 0.000 40.634 40.800 -0.276 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683