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 6gsv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLSHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.358 177.300 0.097 0.000 1.155 1 P CA 0.000 63.142 63.100 0.070 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 M N 0.199 119.882 119.600 0.138 0.000 2.227 2 M HA 0.449 4.933 4.480 0.007 0.000 0.316 2 M C -0.038 176.361 176.300 0.164 0.000 1.144 2 M CA -0.191 55.197 55.300 0.145 0.000 1.121 2 M CB 0.388 33.081 32.600 0.156 0.000 1.440 2 M HN 0.177 nan 8.290 nan 0.000 0.473 3 I N 2.197 122.861 120.570 0.157 0.000 2.418 3 I HA 0.303 4.477 4.170 0.007 0.000 0.287 3 I C -1.173 175.024 176.117 0.134 0.000 1.008 3 I CA -0.868 60.533 61.300 0.168 0.000 1.104 3 I CB 1.848 39.971 38.000 0.204 0.000 1.264 3 I HN 0.409 nan 8.210 nan 0.000 0.438 4 L N 6.386 127.650 121.223 0.069 0.000 2.264 4 L HA 0.754 5.098 4.340 0.007 0.000 0.289 4 L C 0.128 176.821 176.870 -0.295 0.000 1.044 4 L CA 0.195 54.977 54.840 -0.096 0.000 0.807 4 L CB 1.235 43.256 42.059 -0.063 0.000 1.192 4 L HN 0.618 nan 8.230 nan 0.000 0.425 5 G N 3.782 112.095 108.800 -0.811 0.000 2.372 5 G HA2 0.535 4.499 3.960 0.007 0.000 0.323 5 G HA3 0.535 4.499 3.960 0.007 0.000 0.323 5 G C -1.921 172.658 174.900 -0.535 0.000 1.152 5 G CA -0.202 44.321 45.100 -0.962 0.000 0.906 5 G HN 0.618 nan 8.290 nan 0.000 0.460 6 Y N 0.419 120.470 120.300 -0.415 0.000 2.741 6 Y HA 0.450 5.004 4.550 0.007 0.000 0.339 6 Y C -0.899 174.860 175.900 -0.235 0.000 1.226 6 Y CA -1.824 56.047 58.100 -0.381 0.000 1.072 6 Y CB 0.792 39.133 38.460 -0.197 0.000 1.331 6 Y HN 0.677 nan 8.280 nan 0.000 0.453 7 W N 1.977 122.763 121.300 -0.858 0.000 1.979 7 W HA 0.110 4.774 4.660 0.006 0.000 0.359 7 W C 0.956 177.399 176.519 -0.126 0.000 1.354 7 W CA 0.407 57.497 57.345 -0.425 0.000 1.359 7 W CB 0.296 29.426 29.460 -0.549 0.000 1.248 7 W HN 0.638 nan 8.180 nan 0.000 0.641 8 N N 0.718 119.573 118.700 0.258 0.000 2.623 8 N HA 0.186 4.930 4.740 0.007 0.000 0.263 8 N C -1.125 174.468 175.510 0.139 0.000 1.218 8 N CA -0.212 52.939 53.050 0.168 0.000 0.949 8 N CB -0.265 38.304 38.487 0.137 0.000 1.270 8 N HN 0.267 nan 8.380 nan 0.000 0.507 9 V N -3.457 116.574 119.914 0.195 0.000 3.167 9 V HA 0.508 4.632 4.120 0.007 0.000 0.310 9 V C 1.152 177.380 176.094 0.222 0.000 1.207 9 V CA -1.106 61.278 62.300 0.141 0.000 1.059 9 V CB 1.616 33.502 31.823 0.105 0.000 1.079 9 V HN 0.107 nan 8.190 nan 0.000 0.446 10 R N 0.541 121.080 120.500 0.066 0.000 2.057 10 R HA 0.246 4.590 4.340 0.007 0.000 0.229 10 R C 1.493 177.859 176.300 0.110 0.000 1.136 10 R CA 1.918 58.029 56.100 0.019 0.000 0.952 10 R CB -0.842 29.321 30.300 -0.228 0.000 0.848 10 R HN 1.762 nan 8.270 nan 0.000 0.430 11 G N 0.770 109.641 108.800 0.118 0.000 2.651 11 G HA2 -0.373 3.591 3.960 0.007 0.000 0.315 11 G HA3 -0.373 3.591 3.960 0.007 0.000 0.315 11 G C 0.387 175.342 174.900 0.092 0.000 1.258 11 G CA 0.798 46.050 45.100 0.254 0.000 1.002 11 G HN 0.464 nan 8.290 nan 0.000 0.551 12 L N -0.512 120.733 121.223 0.037 0.000 2.769 12 L HA 0.599 4.943 4.340 0.007 0.000 0.240 12 L C 2.122 178.856 176.870 -0.226 0.000 1.163 12 L CA 1.271 56.079 54.840 -0.054 0.000 0.962 12 L CB 0.059 42.139 42.059 0.035 0.000 1.258 12 L HN 0.916 nan 8.230 nan 0.000 0.513 13 S N -2.614 112.798 115.700 -0.480 0.000 2.558 13 S HA -0.058 4.416 4.470 0.007 0.000 0.217 13 S C 1.810 176.351 174.600 -0.100 0.000 0.975 13 S CA 0.383 58.292 58.200 -0.486 0.000 0.912 13 S CB -0.687 61.973 63.200 -0.900 0.000 0.776 13 S HN 0.569 nan 8.310 nan 0.000 0.526 14 H N 3.521 122.541 119.070 -0.084 0.000 2.289 14 H HA 0.032 4.592 4.556 0.006 0.000 0.296 14 H C -1.007 174.401 175.328 0.134 0.000 1.091 14 H CA 2.376 58.457 56.048 0.054 0.000 1.274 14 H CB -1.321 28.490 29.762 0.082 0.000 1.364 14 H HN 0.369 nan 8.280 nan 0.000 0.490 15 P HA -0.130 nan 4.420 nan 0.000 0.218 15 P C 1.375 178.737 177.300 0.103 0.000 1.148 15 P CA 1.514 64.742 63.100 0.213 0.000 0.822 15 P CB -0.022 31.796 31.700 0.197 0.000 0.784 16 I N -1.024 119.539 120.570 -0.010 0.000 2.193 16 I HA -0.206 3.968 4.170 0.007 0.000 0.240 16 I C 2.587 178.596 176.117 -0.180 0.000 1.084 16 I CA 1.365 62.598 61.300 -0.112 0.000 1.365 16 I CB -0.468 37.446 38.000 -0.143 0.000 1.064 16 I HN -0.193 nan 8.210 nan 0.000 0.410 17 R N 0.700 121.121 120.500 -0.131 0.000 2.096 17 R HA -0.188 4.156 4.340 0.007 0.000 0.240 17 R C 2.337 178.479 176.300 -0.263 0.000 1.139 17 R CA 1.545 57.548 56.100 -0.161 0.000 0.952 17 R CB -0.601 29.749 30.300 0.083 0.000 0.854 17 R HN 0.331 nan 8.270 nan 0.000 0.436 18 L N 0.435 121.612 121.223 -0.075 0.000 2.046 18 L HA -0.179 4.165 4.340 0.007 0.000 0.208 18 L C 2.524 179.445 176.870 0.085 0.000 1.077 18 L CA 1.010 55.886 54.840 0.060 0.000 0.747 18 L CB -0.362 41.921 42.059 0.374 0.000 0.896 18 L HN 0.264 nan 8.230 nan 0.000 0.432 19 L N -0.421 120.749 121.223 -0.090 0.000 2.109 19 L HA -0.192 4.152 4.340 0.007 0.000 0.207 19 L C 2.497 179.178 176.870 -0.314 0.000 1.086 19 L CA 1.131 55.717 54.840 -0.423 0.000 0.760 19 L CB -0.028 41.645 42.059 -0.643 0.000 0.910 19 L HN 0.274 nan 8.230 nan 0.000 0.437 20 L N -0.492 120.510 121.223 -0.368 0.000 2.042 20 L HA -0.235 4.109 4.340 0.007 0.000 0.210 20 L C 2.718 179.413 176.870 -0.292 0.000 1.076 20 L CA 1.155 55.722 54.840 -0.455 0.000 0.749 20 L CB -0.479 41.026 42.059 -0.924 0.000 0.893 20 L HN 0.279 nan 8.230 nan 0.000 0.432 21 E N -0.550 119.485 120.200 -0.275 0.000 2.031 21 E HA -0.279 4.075 4.350 0.007 0.000 0.193 21 E C 2.028 178.582 176.600 -0.076 0.000 0.994 21 E CA 1.589 57.881 56.400 -0.181 0.000 0.800 21 E CB -0.502 28.933 29.700 -0.441 0.000 0.752 21 E HN 0.494 nan 8.360 nan 0.000 0.447 22 Y N 2.024 122.226 120.300 -0.163 0.000 2.207 22 Y HA -0.202 4.352 4.550 0.006 0.000 0.287 22 Y C 2.335 178.120 175.900 -0.192 0.000 1.156 22 Y CA 2.221 60.252 58.100 -0.116 0.000 1.182 22 Y CB -0.199 38.288 38.460 0.046 0.000 0.979 22 Y HN 0.076 nan 8.280 nan 0.000 0.521 23 T N -3.296 111.106 114.554 -0.254 0.000 3.129 23 T HA 0.032 4.386 4.350 0.007 0.000 0.251 23 T C 0.379 174.868 174.700 -0.351 0.000 1.117 23 T CA 0.515 62.300 62.100 -0.525 0.000 1.034 23 T CB -0.395 67.817 68.868 -1.094 0.000 0.968 23 T HN 0.378 nan 8.240 nan 0.000 0.526 24 D N 1.171 121.445 120.400 -0.210 0.000 2.708 24 D HA -0.127 4.517 4.640 0.007 0.000 0.236 24 D C -0.493 175.786 176.300 -0.035 0.000 1.146 24 D CA 0.585 54.528 54.000 -0.094 0.000 0.662 24 D CB -1.533 39.208 40.800 -0.099 0.000 1.059 24 D HN 0.476 nan 8.370 nan 0.000 0.428 25 S N -0.161 115.522 115.700 -0.027 0.000 2.576 25 S HA 0.232 4.706 4.470 0.007 0.000 0.276 25 S C 0.531 175.251 174.600 0.200 0.000 1.339 25 S CA -0.270 57.968 58.200 0.062 0.000 1.039 25 S CB 1.271 64.472 63.200 0.001 0.000 0.902 25 S HN 0.132 nan 8.310 nan 0.000 0.516 26 S N 3.164 118.957 115.700 0.155 0.000 2.411 26 S HA 0.499 4.973 4.470 0.007 0.000 0.294 26 S C -0.737 173.985 174.600 0.204 0.000 1.115 26 S CA -0.509 57.763 58.200 0.119 0.000 1.071 26 S CB -0.339 62.902 63.200 0.069 0.000 0.967 26 S HN 0.610 nan 8.310 nan 0.000 0.488 27 Y N 0.594 120.893 120.300 -0.002 0.000 2.625 27 Y HA 0.737 5.292 4.550 0.007 0.000 0.338 27 Y C -0.843 175.060 175.900 0.005 0.000 1.123 27 Y CA -1.514 56.589 58.100 0.005 0.000 1.046 27 Y CB 0.825 39.281 38.460 -0.007 0.000 1.299 27 Y HN 0.547 nan 8.280 nan 0.000 0.464 28 E N 0.536 120.757 120.200 0.036 0.000 2.299 28 E HA 0.654 5.008 4.350 0.007 0.000 0.265 28 E C -1.501 175.160 176.600 0.101 0.000 0.911 28 E CA -1.072 55.305 56.400 -0.038 0.000 0.789 28 E CB 2.911 32.608 29.700 -0.005 0.000 1.246 28 E HN 0.716 nan 8.360 nan 0.000 0.427 29 E N 0.822 121.050 120.200 0.048 0.000 2.244 29 E HA 0.344 4.698 4.350 0.007 0.000 0.266 29 E C -0.990 175.579 176.600 -0.051 0.000 0.914 29 E CA -1.127 55.304 56.400 0.050 0.000 0.794 29 E CB 2.055 31.814 29.700 0.098 0.000 1.210 29 E HN 0.271 nan 8.360 nan 0.000 0.414 30 K N 2.411 122.722 120.400 -0.149 0.000 2.521 30 K HA 0.314 4.638 4.320 0.007 0.000 0.248 30 K C -0.792 175.539 176.600 -0.449 0.000 0.978 30 K CA -0.400 55.682 56.287 -0.342 0.000 0.947 30 K CB 1.059 33.324 32.500 -0.393 0.000 1.165 30 K HN 0.268 nan 8.250 nan 0.000 0.445 31 R N 3.397 123.720 120.500 -0.294 0.000 2.391 31 R HA 0.163 4.507 4.340 0.007 0.000 0.310 31 R C -0.674 175.546 176.300 -0.134 0.000 1.174 31 R CA -0.604 55.404 56.100 -0.152 0.000 1.118 31 R CB 0.112 30.408 30.300 -0.007 0.000 1.134 31 R HN 0.386 nan 8.270 nan 0.000 0.524 32 Y N 1.235 121.498 120.300 -0.062 0.000 2.632 32 Y HA 0.042 4.596 4.550 0.007 0.000 0.329 32 Y C 1.159 177.211 175.900 0.252 0.000 1.174 32 Y CA -0.233 57.879 58.100 0.019 0.000 1.469 32 Y CB 0.372 38.700 38.460 -0.220 0.000 1.242 32 Y HN 0.522 nan 8.280 nan 0.000 0.540 33 A N 5.705 128.748 122.820 0.372 0.000 2.371 33 A HA 0.548 4.872 4.320 0.007 0.000 0.257 33 A C -0.222 177.596 177.584 0.390 0.000 1.089 33 A CA -0.667 51.554 52.037 0.306 0.000 0.794 33 A CB 0.447 19.566 19.000 0.199 0.000 1.029 33 A HN 0.871 nan 8.150 nan 0.000 0.488 34 M N 2.763 122.509 119.600 0.243 0.000 2.393 34 M HA 0.557 5.041 4.480 0.007 0.000 0.316 34 M C 0.443 176.803 176.300 0.101 0.000 1.087 34 M CA -0.358 55.023 55.300 0.136 0.000 0.937 34 M CB 1.524 34.035 32.600 -0.148 0.000 1.668 34 M HN 0.848 nan 8.290 nan 0.000 0.438 35 G N 2.609 111.471 108.800 0.103 0.000 2.664 35 G HA2 0.132 4.096 3.960 0.007 0.000 0.242 35 G HA3 0.132 4.096 3.960 0.007 0.000 0.242 35 G C -0.506 174.419 174.900 0.041 0.000 1.225 35 G CA -0.411 44.724 45.100 0.058 0.000 0.849 35 G HN 0.759 nan 8.290 nan 0.000 0.581 36 D N -0.357 120.019 120.400 -0.040 0.000 2.398 36 D HA 0.470 5.114 4.640 0.007 0.000 0.247 36 D C 0.972 177.000 176.300 -0.453 0.000 1.227 36 D CA 0.255 54.185 54.000 -0.117 0.000 0.980 36 D CB 1.032 41.778 40.800 -0.090 0.000 1.106 36 D HN 0.532 nan 8.370 nan 0.000 0.493 37 A N 0.954 123.355 122.820 -0.699 0.000 2.386 37 A HA 0.288 4.612 4.320 0.007 0.000 0.246 37 A C -1.338 175.954 177.584 -0.486 0.000 1.089 37 A CA -0.592 50.763 52.037 -1.137 0.000 0.790 37 A CB -0.164 18.456 19.000 -0.633 0.000 1.042 37 A HN 0.478 nan 8.150 nan 0.000 0.497 38 P HA -0.029 nan 4.420 nan 0.000 0.245 38 P C 0.280 177.341 177.300 -0.399 0.000 1.206 38 P CA 0.980 63.844 63.100 -0.393 0.000 0.781 38 P CB 0.135 31.745 31.700 -0.150 0.000 0.994 39 D N -0.853 119.339 120.400 -0.347 0.000 2.213 39 D HA -0.185 4.459 4.640 0.007 0.000 0.205 39 D C 0.164 176.462 176.300 -0.003 0.000 0.961 39 D CA 0.114 54.039 54.000 -0.126 0.000 0.853 39 D CB -1.104 39.650 40.800 -0.076 0.000 0.967 39 D HN 0.083 nan 8.370 nan 0.000 0.496 40 Y N 1.672 121.962 120.300 -0.015 0.000 3.001 40 Y HA -0.225 4.329 4.550 0.007 0.000 0.207 40 Y C -0.014 175.878 175.900 -0.014 0.000 1.231 40 Y CA 0.127 58.206 58.100 -0.034 0.000 1.024 40 Y CB -2.668 35.758 38.460 -0.057 0.000 1.267 40 Y HN 0.115 nan 8.280 nan 0.000 0.501 41 D N 0.826 121.290 120.400 0.107 0.000 2.525 41 D HA 0.074 4.718 4.640 0.007 0.000 0.235 41 D C 0.865 177.264 176.300 0.164 0.000 1.137 41 D CA 0.393 54.461 54.000 0.114 0.000 0.868 41 D CB 0.682 41.532 40.800 0.084 0.000 1.180 41 D HN 0.437 nan 8.370 nan 0.000 0.465 42 R N 1.912 122.534 120.500 0.203 0.000 2.596 42 R HA 0.077 4.421 4.340 0.007 0.000 0.369 42 R C 1.802 178.292 176.300 0.317 0.000 1.042 42 R CA 0.269 56.580 56.100 0.352 0.000 1.120 42 R CB 0.213 30.765 30.300 0.420 0.000 1.353 42 R HN 0.533 nan 8.270 nan 0.000 0.564 43 S N 0.789 116.612 115.700 0.205 0.000 2.387 43 S HA -0.324 4.150 4.470 0.007 0.000 0.230 43 S C 1.955 176.653 174.600 0.163 0.000 1.035 43 S CA 1.352 59.639 58.200 0.144 0.000 1.014 43 S CB -0.086 63.178 63.200 0.107 0.000 0.836 43 S HN 0.416 nan 8.310 nan 0.000 0.466 44 Q N -0.175 119.775 119.800 0.249 0.000 2.124 44 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 44 Q C 1.967 178.172 176.000 0.342 0.000 0.977 44 Q CA 1.551 57.543 55.803 0.314 0.000 0.850 44 Q CB -0.282 28.696 28.738 0.399 0.000 0.901 44 Q HN 0.912 nan 8.270 nan 0.000 0.429 45 W N 0.400 121.659 121.300 -0.069 0.000 2.441 45 W HA -0.099 4.565 4.660 0.006 0.000 0.302 45 W C 1.341 177.688 176.519 -0.286 0.000 1.191 45 W CA 0.409 57.383 57.345 -0.619 0.000 1.327 45 W CB -0.052 28.867 29.460 -0.901 0.000 1.128 45 W HN 0.122 nan 8.180 nan 0.000 0.522 46 L N 1.581 122.597 121.223 -0.344 0.000 2.191 46 L HA -0.272 4.072 4.340 0.007 0.000 0.212 46 L C 2.053 178.765 176.870 -0.263 0.000 1.103 46 L CA 1.158 55.756 54.840 -0.403 0.000 0.769 46 L CB -1.109 40.876 42.059 -0.123 0.000 0.908 46 L HN 0.027 nan 8.230 nan 0.000 0.438 47 N N 0.823 119.448 118.700 -0.125 0.000 2.289 47 N HA -0.177 4.567 4.740 0.007 0.000 0.184 47 N C 1.127 176.579 175.510 -0.096 0.000 1.016 47 N CA 1.364 54.380 53.050 -0.058 0.000 0.872 47 N CB -0.022 38.479 38.487 0.024 0.000 0.973 47 N HN 0.641 nan 8.380 nan 0.000 0.433 48 E N -0.984 119.099 120.200 -0.196 0.000 2.810 48 E HA 0.137 4.491 4.350 0.007 0.000 0.214 48 E C 1.086 177.417 176.600 -0.448 0.000 0.980 48 E CA -0.235 56.056 56.400 -0.182 0.000 1.159 48 E CB 0.224 29.921 29.700 -0.006 0.000 1.047 48 E HN 0.066 nan 8.360 nan 0.000 0.484 49 K N 1.127 120.980 120.400 -0.912 0.000 2.074 49 K HA -0.124 4.200 4.320 0.007 0.000 0.209 49 K C 0.471 176.445 176.600 -1.043 0.000 1.048 49 K CA 1.585 56.939 56.287 -1.556 0.000 0.926 49 K CB -0.106 31.264 32.500 -1.882 0.000 0.713 49 K HN 0.151 nan 8.250 nan 0.000 0.444 50 F N 0.487 120.230 119.950 -0.345 0.000 2.645 50 F HA 0.238 4.768 4.527 0.006 0.000 0.300 50 F C 0.707 176.413 175.800 -0.156 0.000 1.115 50 F CA -0.012 57.864 58.000 -0.207 0.000 1.355 50 F CB 0.641 39.540 39.000 -0.168 0.000 1.026 50 F HN -0.119 nan 8.300 nan 0.000 0.536 51 K N 0.029 120.381 120.400 -0.079 0.000 2.414 51 K HA 0.323 4.647 4.320 0.007 0.000 0.204 51 K C 0.861 177.415 176.600 -0.077 0.000 1.026 51 K CA 0.156 56.412 56.287 -0.052 0.000 1.108 51 K CB 0.443 32.918 32.500 -0.040 0.000 0.855 51 K HN 0.331 nan 8.250 nan 0.000 0.517 52 L N -0.580 120.565 121.223 -0.130 0.000 2.766 52 L HA 0.261 4.605 4.340 0.007 0.000 0.242 52 L C 0.942 177.732 176.870 -0.134 0.000 1.136 52 L CA 0.003 54.750 54.840 -0.156 0.000 0.933 52 L CB 0.732 42.613 42.059 -0.296 0.000 1.241 52 L HN 0.332 nan 8.230 nan 0.000 0.522 53 G N 0.978 109.719 108.800 -0.099 0.000 2.136 53 G HA2 -0.260 3.704 3.960 0.007 0.000 0.242 53 G HA3 -0.260 3.704 3.960 0.007 0.000 0.242 53 G C 0.014 174.865 174.900 -0.083 0.000 0.989 53 G CA -0.156 44.899 45.100 -0.075 0.000 0.682 53 G HN 0.187 nan 8.290 nan 0.000 0.522 54 L N 0.521 121.682 121.223 -0.103 0.000 2.397 54 L HA 0.396 4.740 4.340 0.007 0.000 0.271 54 L C 1.458 178.291 176.870 -0.061 0.000 1.148 54 L CA -0.290 54.507 54.840 -0.071 0.000 0.825 54 L CB 0.470 42.491 42.059 -0.063 0.000 1.117 54 L HN -0.010 nan 8.230 nan 0.000 0.456 55 D N 1.608 121.979 120.400 -0.048 0.000 2.117 55 D HA -0.119 4.525 4.640 0.007 0.000 0.198 55 D C 0.143 176.218 176.300 -0.374 0.000 0.982 55 D CA 2.037 55.916 54.000 -0.201 0.000 0.828 55 D CB 0.110 40.838 40.800 -0.120 0.000 0.967 55 D HN 0.351 nan 8.370 nan 0.000 0.464 56 F N 0.487 120.454 119.950 0.028 0.000 2.691 56 F HA 0.310 4.841 4.527 0.007 0.000 0.371 56 F C -2.324 173.500 175.800 0.041 0.000 1.159 56 F CA -2.109 55.920 58.000 0.048 0.000 1.174 56 F CB 1.747 40.775 39.000 0.047 0.000 1.419 56 F HN -0.350 nan 8.300 nan 0.000 0.514 57 P HA 0.057 nan 4.420 nan 0.000 0.262 57 P C -0.293 177.117 177.300 0.183 0.000 1.182 57 P CA 0.535 63.653 63.100 0.030 0.000 0.761 57 P CB 0.527 31.997 31.700 -0.384 0.000 0.795 58 N N 1.918 120.798 118.700 0.300 0.000 3.355 58 N HA 0.392 5.136 4.740 0.007 0.000 0.238 58 N C -1.975 173.561 175.510 0.044 0.000 1.466 58 N CA -0.475 52.722 53.050 0.245 0.000 0.882 58 N CB 0.824 39.414 38.487 0.171 0.000 1.406 58 N HN 0.070 nan 8.380 nan 0.000 0.500 59 L N 1.977 123.096 121.223 -0.174 0.000 2.362 59 L HA 0.588 4.932 4.340 0.007 0.000 0.275 59 L C -1.999 174.929 176.870 0.097 0.000 0.998 59 L CA -1.486 53.171 54.840 -0.305 0.000 0.820 59 L CB 2.230 43.767 42.059 -0.869 0.000 1.270 59 L HN 0.428 nan 8.230 nan 0.000 0.415 60 P HA 0.163 nan 4.420 nan 0.000 0.274 60 P C -1.705 175.593 177.300 -0.002 0.000 1.246 60 P CA -0.124 62.978 63.100 0.004 0.000 0.795 60 P CB 0.689 32.321 31.700 -0.114 0.000 1.006 61 Y N -0.826 119.449 120.300 -0.041 0.000 2.545 61 Y HA 0.751 5.305 4.550 0.006 0.000 0.348 61 Y C -1.707 174.182 175.900 -0.018 0.000 1.002 61 Y CA -1.824 56.262 58.100 -0.022 0.000 1.039 61 Y CB 1.140 39.605 38.460 0.008 0.000 1.271 61 Y HN 0.213 nan 8.280 nan 0.000 0.467 62 L N 4.390 125.754 121.223 0.235 0.000 2.376 62 L HA 0.632 4.976 4.340 0.007 0.000 0.275 62 L C -1.724 175.224 176.870 0.131 0.000 0.987 62 L CA -0.742 54.182 54.840 0.140 0.000 0.828 62 L CB 1.391 43.457 42.059 0.011 0.000 1.249 62 L HN 0.656 nan 8.230 nan 0.000 0.409 63 I N 3.679 124.354 120.570 0.174 0.000 2.354 63 I HA 0.379 4.553 4.170 0.007 0.000 0.292 63 I C -0.590 175.570 176.117 0.072 0.000 0.989 63 I CA -0.319 61.034 61.300 0.089 0.000 1.188 63 I CB 1.336 39.402 38.000 0.110 0.000 1.342 63 I HN 0.577 nan 8.210 nan 0.000 0.457 64 D N 5.185 125.604 120.400 0.032 0.000 2.405 64 D HA 0.502 5.146 4.640 0.007 0.000 0.264 64 D C 0.633 176.967 176.300 0.057 0.000 1.240 64 D CA 0.422 54.468 54.000 0.077 0.000 0.893 64 D CB 0.794 41.688 40.800 0.157 0.000 1.198 64 D HN 0.870 nan 8.370 nan 0.000 0.514 65 G N 2.451 111.281 108.800 0.050 0.000 2.565 65 G HA2 -0.370 3.594 3.960 0.007 0.000 0.295 65 G HA3 -0.370 3.594 3.960 0.007 0.000 0.295 65 G C 1.288 176.198 174.900 0.016 0.000 1.165 65 G CA 0.759 45.880 45.100 0.035 0.000 0.977 65 G HN 0.989 nan 8.290 nan 0.000 0.546 66 S N 0.459 116.166 115.700 0.011 0.000 2.428 66 S HA 0.134 4.608 4.470 0.007 0.000 0.230 66 S C 1.274 175.862 174.600 -0.020 0.000 1.014 66 S CA 1.318 59.517 58.200 -0.003 0.000 0.957 66 S CB 0.028 63.229 63.200 0.001 0.000 0.784 66 S HN 0.730 nan 8.310 nan 0.000 0.499 67 R N 2.151 122.635 120.500 -0.026 0.000 2.442 67 R HA 0.316 4.660 4.340 0.007 0.000 0.291 67 R C -0.463 175.774 176.300 -0.105 0.000 1.069 67 R CA 0.343 56.393 56.100 -0.083 0.000 1.022 67 R CB 0.424 30.640 30.300 -0.139 0.000 0.976 67 R HN 0.327 nan 8.270 nan 0.000 0.443 68 K N 4.357 124.694 120.400 -0.105 0.000 2.463 68 K HA 0.399 4.723 4.320 0.007 0.000 0.255 68 K C -0.923 175.628 176.600 -0.083 0.000 0.942 68 K CA -0.730 55.509 56.287 -0.079 0.000 0.814 68 K CB 1.986 34.448 32.500 -0.064 0.000 1.122 68 K HN 0.290 nan 8.250 nan 0.000 0.425 69 I N 1.358 121.886 120.570 -0.071 0.000 2.608 69 I HA 0.289 4.463 4.170 0.007 0.000 0.295 69 I C 0.327 176.467 176.117 0.039 0.000 1.049 69 I CA -0.404 60.862 61.300 -0.057 0.000 1.063 69 I CB 2.217 40.105 38.000 -0.187 0.000 1.248 69 I HN 0.667 nan 8.210 nan 0.000 0.424 70 T N 1.216 115.809 114.554 0.064 0.000 2.910 70 T HA 0.724 5.078 4.350 0.007 0.000 0.287 70 T C -1.093 173.634 174.700 0.045 0.000 1.050 70 T CA -0.752 61.404 62.100 0.094 0.000 1.011 70 T CB 1.748 70.701 68.868 0.141 0.000 1.195 70 T HN 0.487 nan 8.240 nan 0.000 0.540 71 Q N 0.346 120.169 119.800 0.039 0.000 2.344 71 Q HA -0.120 4.224 4.340 0.007 0.000 0.269 71 Q C 1.167 177.167 176.000 0.001 0.000 1.142 71 Q CA 0.665 56.475 55.803 0.012 0.000 0.604 71 Q CB -1.647 27.083 28.738 -0.013 0.000 0.724 71 Q HN 1.240 nan 8.270 nan 0.000 0.319 72 S N 1.311 117.010 115.700 -0.002 0.000 2.374 72 S HA -0.231 4.243 4.470 0.007 0.000 0.227 72 S C 1.194 175.789 174.600 -0.008 0.000 1.037 72 S CA 1.649 59.836 58.200 -0.021 0.000 1.024 72 S CB 0.015 63.194 63.200 -0.036 0.000 0.861 72 S HN 0.631 nan 8.310 nan 0.000 0.456 73 N N 2.522 121.229 118.700 0.011 0.000 2.244 73 N HA 0.105 4.849 4.740 0.007 0.000 0.183 73 N C 1.959 177.453 175.510 -0.026 0.000 1.016 73 N CA 1.321 54.385 53.050 0.024 0.000 0.866 73 N CB -0.829 37.693 38.487 0.058 0.000 0.980 73 N HN 0.655 nan 8.380 nan 0.000 0.430 74 A N 1.270 124.077 122.820 -0.022 0.000 1.930 74 A HA -0.002 4.322 4.320 0.007 0.000 0.217 74 A C 2.310 179.877 177.584 -0.027 0.000 1.175 74 A CA 0.611 52.631 52.037 -0.028 0.000 0.627 74 A CB -0.518 18.472 19.000 -0.017 0.000 0.815 74 A HN 0.154 nan 8.150 nan 0.000 0.443 75 I N -0.543 120.009 120.570 -0.030 0.000 2.127 75 I HA -0.318 3.856 4.170 0.007 0.000 0.241 75 I C 2.700 178.799 176.117 -0.031 0.000 1.075 75 I CA 1.381 62.669 61.300 -0.020 0.000 1.334 75 I CB -0.377 37.600 38.000 -0.038 0.000 1.040 75 I HN 0.271 nan 8.210 nan 0.000 0.405 76 M N 0.240 119.785 119.600 -0.093 0.000 2.073 76 M HA -0.228 4.256 4.480 0.007 0.000 0.258 76 M C 2.454 178.515 176.300 -0.398 0.000 1.070 76 M CA 1.932 57.120 55.300 -0.186 0.000 1.103 76 M CB -1.323 31.228 32.600 -0.082 0.000 1.321 76 M HN 0.214 nan 8.290 nan 0.000 0.405 77 R N -1.379 118.867 120.500 -0.422 0.000 2.096 77 R HA -0.185 4.159 4.340 0.007 0.000 0.235 77 R C 2.210 178.389 176.300 -0.203 0.000 1.127 77 R CA 1.391 57.214 56.100 -0.463 0.000 0.968 77 R CB -0.603 29.525 30.300 -0.287 0.000 0.861 77 R HN 0.354 nan 8.270 nan 0.000 0.440 78 Y N 1.542 121.720 120.300 -0.203 0.000 2.145 78 Y HA -0.169 4.385 4.550 0.006 0.000 0.286 78 Y C 1.851 177.670 175.900 -0.136 0.000 1.145 78 Y CA 1.461 59.479 58.100 -0.136 0.000 1.148 78 Y CB -0.243 38.162 38.460 -0.092 0.000 0.981 78 Y HN -0.077 nan 8.280 nan 0.000 0.507 79 L N -0.348 120.811 121.223 -0.107 0.000 2.093 79 L HA -0.169 4.175 4.340 0.007 0.000 0.208 79 L C 2.796 179.573 176.870 -0.155 0.000 1.085 79 L CA 1.013 55.762 54.840 -0.152 0.000 0.755 79 L CB -1.041 40.957 42.059 -0.102 0.000 0.904 79 L HN 0.325 nan 8.230 nan 0.000 0.435 80 A N 0.350 123.038 122.820 -0.221 0.000 1.883 80 A HA -0.222 4.102 4.320 0.007 0.000 0.217 80 A C 2.420 179.902 177.584 -0.169 0.000 1.186 80 A CA 1.616 53.549 52.037 -0.174 0.000 0.624 80 A CB -0.490 18.327 19.000 -0.304 0.000 0.822 80 A HN 0.313 nan 8.150 nan 0.000 0.444 81 R N -0.586 119.775 120.500 -0.232 0.000 2.073 81 R HA -0.149 4.195 4.340 0.007 0.000 0.234 81 R C 2.415 178.457 176.300 -0.430 0.000 1.134 81 R CA 1.654 57.600 56.100 -0.256 0.000 0.952 81 R CB -0.369 29.808 30.300 -0.205 0.000 0.850 81 R HN 0.632 nan 8.270 nan 0.000 0.433 82 K N 0.141 120.253 120.400 -0.479 0.000 2.074 82 K HA -0.185 4.139 4.320 0.007 0.000 0.209 82 K C 1.229 177.359 176.600 -0.784 0.000 1.048 82 K CA 1.536 57.455 56.287 -0.614 0.000 0.926 82 K CB 0.020 32.142 32.500 -0.631 0.000 0.713 82 K HN 0.371 nan 8.250 nan 0.000 0.444 83 H N -1.108 117.732 119.070 -0.382 0.000 2.542 83 H HA 0.074 4.634 4.556 0.007 0.000 0.283 83 H C -0.490 174.742 175.328 -0.160 0.000 1.059 83 H CA 0.074 55.975 56.048 -0.244 0.000 1.162 83 H CB 0.357 30.043 29.762 -0.126 0.000 1.539 83 H HN 0.321 nan 8.280 nan 0.000 0.543 84 H N 0.127 119.199 119.070 0.002 0.000 2.756 84 H HA -0.138 4.421 4.556 0.006 0.000 0.315 84 H C 0.272 175.642 175.328 0.069 0.000 1.210 84 H CA 0.438 56.499 56.048 0.023 0.000 1.150 84 H CB -1.949 27.821 29.762 0.014 0.000 1.463 84 H HN 0.394 nan 8.280 nan 0.000 0.427 85 L N -0.239 121.061 121.223 0.128 0.000 3.094 85 L HA 0.223 4.567 4.340 0.007 0.000 0.254 85 L C 0.678 177.684 176.870 0.227 0.000 1.298 85 L CA -0.017 54.922 54.840 0.165 0.000 1.050 85 L CB 0.636 42.776 42.059 0.136 0.000 1.420 85 L HN 0.202 nan 8.230 nan 0.000 0.548 86 C N -0.410 119.005 119.300 0.192 0.000 2.423 86 C HA 0.709 5.173 4.460 0.007 0.000 0.378 86 C C 1.362 176.457 174.990 0.176 0.000 1.244 86 C CA -0.762 58.397 59.018 0.235 0.000 1.978 86 C CB 1.307 29.145 27.740 0.163 0.000 2.252 86 C HN 0.560 nan 8.230 nan 0.000 0.526 87 G N 0.338 109.237 108.800 0.166 0.000 2.554 87 G HA2 0.268 4.232 3.960 0.007 0.000 0.238 87 G HA3 0.268 4.232 3.960 0.007 0.000 0.238 87 G C 0.291 175.254 174.900 0.105 0.000 1.259 87 G CA 0.013 45.185 45.100 0.120 0.000 0.843 87 G HN 0.897 nan 8.290 nan 0.000 0.582 88 E N -0.749 119.503 120.200 0.087 0.000 2.431 88 E HA 0.058 4.412 4.350 0.007 0.000 0.200 88 E C 1.180 177.815 176.600 0.057 0.000 0.995 88 E CA 0.595 57.038 56.400 0.071 0.000 0.915 88 E CB 0.565 30.302 29.700 0.062 0.000 0.930 88 E HN 0.597 nan 8.360 nan 0.000 0.496 89 T N -1.962 112.626 114.554 0.057 0.000 2.907 89 T HA 0.260 4.614 4.350 0.007 0.000 0.290 89 T C 0.774 175.505 174.700 0.051 0.000 1.066 89 T CA -0.750 61.379 62.100 0.047 0.000 1.012 89 T CB 2.355 71.248 68.868 0.040 0.000 1.184 89 T HN -0.222 nan 8.240 nan 0.000 0.522 90 E N 0.424 120.650 120.200 0.044 0.000 2.051 90 E HA -0.169 4.185 4.350 0.007 0.000 0.192 90 E C 1.868 178.499 176.600 0.051 0.000 0.991 90 E CA 1.894 58.322 56.400 0.046 0.000 0.799 90 E CB -0.339 29.384 29.700 0.037 0.000 0.748 90 E HN 0.786 nan 8.360 nan 0.000 0.449 91 E N 0.164 120.391 120.200 0.045 0.000 2.070 91 E HA -0.263 4.091 4.350 0.007 0.000 0.197 91 E C 1.942 178.577 176.600 0.058 0.000 1.004 91 E CA 1.561 57.988 56.400 0.046 0.000 0.805 91 E CB -0.073 29.645 29.700 0.030 0.000 0.744 91 E HN 0.431 nan 8.360 nan 0.000 0.451 92 E N -0.169 120.066 120.200 0.059 0.000 2.072 92 E HA -0.153 4.201 4.350 0.007 0.000 0.191 92 E C 2.306 178.960 176.600 0.090 0.000 0.985 92 E CA 0.684 57.128 56.400 0.073 0.000 0.801 92 E CB -0.011 29.734 29.700 0.075 0.000 0.750 92 E HN 0.202 nan 8.360 nan 0.000 0.452 93 R N 0.423 120.975 120.500 0.087 0.000 2.081 93 R HA -0.119 4.225 4.340 0.007 0.000 0.235 93 R C 2.388 178.746 176.300 0.096 0.000 1.131 93 R CA 1.120 57.278 56.100 0.096 0.000 0.960 93 R CB -0.350 30.002 30.300 0.087 0.000 0.856 93 R HN 0.211 nan 8.270 nan 0.000 0.436 94 I N 0.499 121.122 120.570 0.089 0.000 2.202 94 I HA -0.253 3.921 4.170 0.007 0.000 0.242 94 I C 2.469 178.664 176.117 0.131 0.000 1.091 94 I CA 1.326 62.681 61.300 0.092 0.000 1.368 94 I CB -0.250 37.798 38.000 0.080 0.000 1.058 94 I HN 0.110 nan 8.210 nan 0.000 0.410 95 R N 0.757 121.361 120.500 0.175 0.000 2.091 95 R HA -0.163 4.181 4.340 0.007 0.000 0.238 95 R C 2.402 178.856 176.300 0.258 0.000 1.136 95 R CA 1.603 57.895 56.100 0.320 0.000 0.959 95 R CB -0.485 29.962 30.300 0.244 0.000 0.856 95 R HN 0.393 nan 8.270 nan 0.000 0.437 96 A N 1.239 124.145 122.820 0.144 0.000 1.897 96 A HA -0.139 4.185 4.320 0.007 0.000 0.215 96 A C 1.513 179.120 177.584 0.037 0.000 1.181 96 A CA 1.430 53.497 52.037 0.051 0.000 0.620 96 A CB -0.240 18.763 19.000 0.005 0.000 0.821 96 A HN 0.134 nan 8.150 nan 0.000 0.443 97 D N 0.379 120.826 120.400 0.077 0.000 2.104 97 D HA -0.155 4.489 4.640 0.007 0.000 0.194 97 D C 1.849 178.164 176.300 0.026 0.000 0.994 97 D CA 1.313 55.355 54.000 0.069 0.000 0.830 97 D CB -0.403 40.439 40.800 0.069 0.000 0.959 97 D HN 0.510 nan 8.370 nan 0.000 0.452 98 I N 0.429 121.006 120.570 0.012 0.000 2.179 98 I HA -0.237 3.937 4.170 0.007 0.000 0.242 98 I C 2.494 178.535 176.117 -0.128 0.000 1.088 98 I CA 0.608 61.862 61.300 -0.076 0.000 1.357 98 I CB -0.198 37.727 38.000 -0.125 0.000 1.051 98 I HN -0.105 nan 8.210 nan 0.000 0.409 99 V N 0.956 120.820 119.914 -0.084 0.000 2.287 99 V HA -0.349 3.775 4.120 0.007 0.000 0.248 99 V C 2.542 178.594 176.094 -0.070 0.000 1.053 99 V CA 2.388 64.630 62.300 -0.097 0.000 1.027 99 V CB -0.669 31.150 31.823 -0.006 0.000 0.646 99 V HN 0.544 nan 8.190 nan 0.000 0.447 100 E N 0.207 120.384 120.200 -0.039 0.000 2.049 100 E HA -0.292 4.061 4.350 0.007 0.000 0.198 100 E C 2.054 178.663 176.600 0.015 0.000 1.007 100 E CA 1.979 58.386 56.400 0.011 0.000 0.809 100 E CB -0.227 29.528 29.700 0.092 0.000 0.749 100 E HN 0.656 nan 8.360 nan 0.000 0.450 101 N N 0.076 118.774 118.700 -0.004 0.000 2.188 101 N HA -0.181 4.563 4.740 0.007 0.000 0.184 101 N C 1.972 177.461 175.510 -0.036 0.000 1.018 101 N CA 1.235 54.276 53.050 -0.014 0.000 0.858 101 N CB -0.243 38.232 38.487 -0.020 0.000 0.989 101 N HN 0.219 nan 8.380 nan 0.000 0.426 102 Q N 1.354 121.105 119.800 -0.081 0.000 2.084 102 Q HA -0.045 4.299 4.340 0.007 0.000 0.202 102 Q C 2.027 178.020 176.000 -0.012 0.000 0.978 102 Q CA 1.135 56.867 55.803 -0.118 0.000 0.844 102 Q CB -0.309 28.265 28.738 -0.275 0.000 0.898 102 Q HN 0.057 nan 8.270 nan 0.000 0.426 103 V N 0.350 120.285 119.914 0.035 0.000 2.287 103 V HA -0.311 3.813 4.120 0.007 0.000 0.248 103 V C 2.324 178.464 176.094 0.076 0.000 1.053 103 V CA 2.070 64.415 62.300 0.075 0.000 1.027 103 V CB -0.588 31.242 31.823 0.012 0.000 0.646 103 V HN 0.510 nan 8.190 nan 0.000 0.447 104 M N 0.119 119.749 119.600 0.051 0.000 2.159 104 M HA -0.173 4.311 4.480 0.007 0.000 0.263 104 M C 1.599 177.936 176.300 0.063 0.000 1.063 104 M CA 1.862 57.197 55.300 0.058 0.000 1.110 104 M CB -0.628 31.997 32.600 0.043 0.000 1.374 104 M HN 0.294 nan 8.290 nan 0.000 0.411 105 D N -0.220 120.204 120.400 0.040 0.000 2.117 105 D HA -0.109 4.535 4.640 0.007 0.000 0.198 105 D C 1.593 177.947 176.300 0.090 0.000 0.982 105 D CA 1.421 55.444 54.000 0.038 0.000 0.828 105 D CB -0.488 40.306 40.800 -0.010 0.000 0.967 105 D HN 0.575 nan 8.370 nan 0.000 0.464 106 N N -0.025 118.744 118.700 0.115 0.000 2.309 106 N HA -0.084 4.660 4.740 0.007 0.000 0.182 106 N C 1.823 177.556 175.510 0.371 0.000 1.018 106 N CA 0.223 53.401 53.050 0.212 0.000 0.876 106 N CB 0.290 38.857 38.487 0.132 0.000 0.972 106 N HN 0.056 nan 8.380 nan 0.000 0.434 107 R N 0.670 121.316 120.500 0.245 0.000 2.055 107 R HA 0.013 4.357 4.340 0.007 0.000 0.226 107 R C 1.852 178.259 176.300 0.179 0.000 1.135 107 R CA 0.982 57.219 56.100 0.227 0.000 0.959 107 R CB 0.045 30.444 30.300 0.165 0.000 0.854 107 R HN 0.105 nan 8.270 nan 0.000 0.431 108 M N 0.906 120.582 119.600 0.126 0.000 2.149 108 M HA -0.188 4.296 4.480 0.007 0.000 0.261 108 M C 2.052 178.403 176.300 0.086 0.000 1.064 108 M CA 1.725 57.071 55.300 0.076 0.000 1.102 108 M CB -0.966 31.663 32.600 0.049 0.000 1.369 108 M HN 0.242 nan 8.290 nan 0.000 0.408 109 Q N -0.132 119.763 119.800 0.160 0.000 2.079 109 Q HA -0.141 4.203 4.340 0.007 0.000 0.200 109 Q C 2.123 178.235 176.000 0.187 0.000 0.974 109 Q CA 1.072 57.014 55.803 0.232 0.000 0.840 109 Q CB -0.324 28.624 28.738 0.351 0.000 0.898 109 Q HN 0.354 nan 8.270 nan 0.000 0.430 110 L N 0.562 121.861 121.223 0.127 0.000 2.017 110 L HA -0.166 4.178 4.340 0.007 0.000 0.208 110 L C 1.962 178.671 176.870 -0.268 0.000 1.073 110 L CA 1.564 56.257 54.840 -0.244 0.000 0.745 110 L CB -0.395 41.501 42.059 -0.273 0.000 0.894 110 L HN 0.235 nan 8.230 nan 0.000 0.432 111 I N -0.777 119.725 120.570 -0.114 0.000 2.208 111 I HA -0.355 3.819 4.170 0.007 0.000 0.245 111 I C 2.569 178.612 176.117 -0.123 0.000 1.097 111 I CA 1.913 63.082 61.300 -0.219 0.000 1.363 111 I CB -0.550 37.369 38.000 -0.135 0.000 1.051 111 I HN 0.404 nan 8.210 nan 0.000 0.413 112 M N -0.233 119.319 119.600 -0.079 0.000 2.108 112 M HA -0.260 4.224 4.480 0.007 0.000 0.261 112 M C 2.244 178.518 176.300 -0.043 0.000 1.066 112 M CA 1.780 57.060 55.300 -0.033 0.000 1.107 112 M CB -0.282 32.324 32.600 0.011 0.000 1.356 112 M HN 0.198 nan 8.290 nan 0.000 0.406 113 L N -0.338 120.797 121.223 -0.147 0.000 2.005 113 L HA -0.144 4.200 4.340 0.007 0.000 0.207 113 L C 2.132 178.998 176.870 -0.006 0.000 1.072 113 L CA 1.849 56.596 54.840 -0.155 0.000 0.744 113 L CB -0.714 40.999 42.059 -0.578 0.000 0.895 113 L HN 0.308 nan 8.230 nan 0.000 0.433 114 C N -0.817 118.385 119.300 -0.164 0.000 2.491 114 C HA -0.031 4.433 4.460 0.007 0.000 0.277 114 C C 1.839 176.529 174.990 -0.499 0.000 1.455 114 C CA 0.208 59.041 59.018 -0.308 0.000 1.758 114 C CB -1.660 25.811 27.740 -0.449 0.000 1.745 114 C HN 0.595 nan 8.230 nan 0.000 0.558 115 Y N -0.516 119.621 120.300 -0.271 0.000 2.481 115 Y HA 0.268 4.823 4.550 0.007 0.000 0.247 115 Y C 1.008 176.841 175.900 -0.112 0.000 1.151 115 Y CA -0.202 57.767 58.100 -0.219 0.000 1.238 115 Y CB -0.279 38.037 38.460 -0.241 0.000 1.179 115 Y HN 0.180 nan 8.280 nan 0.000 0.524 116 N N 1.627 120.350 118.700 0.038 0.000 2.458 116 N HA 0.073 4.817 4.740 0.007 0.000 0.270 116 N C -2.077 173.476 175.510 0.071 0.000 1.102 116 N CA -1.751 51.335 53.050 0.060 0.000 0.967 116 N CB 1.649 40.179 38.487 0.072 0.000 1.078 116 N HN -0.029 nan 8.380 nan 0.000 0.471 117 P HA -0.094 nan 4.420 nan 0.000 0.217 117 P C -0.038 177.314 177.300 0.086 0.000 1.148 117 P CA 1.210 64.341 63.100 0.051 0.000 0.828 117 P CB 0.289 32.011 31.700 0.038 0.000 0.783 118 D N -2.086 118.363 120.400 0.081 0.000 2.325 118 D HA 0.002 4.646 4.640 0.007 0.000 0.234 118 D C 1.310 177.664 176.300 0.090 0.000 1.122 118 D CA -0.113 53.931 54.000 0.072 0.000 0.850 118 D CB -0.641 40.182 40.800 0.039 0.000 0.921 118 D HN 0.120 nan 8.370 nan 0.000 0.513 119 F N 2.624 122.563 119.950 -0.017 0.000 2.053 119 F HA -0.366 4.165 4.527 0.006 0.000 0.295 119 F C 2.011 177.813 175.800 0.003 0.000 1.102 119 F CA 1.861 59.849 58.000 -0.020 0.000 1.225 119 F CB 0.178 39.163 39.000 -0.026 0.000 0.961 119 F HN -0.115 nan 8.300 nan 0.000 0.495 120 E N 0.319 120.466 120.200 -0.089 0.000 2.118 120 E HA -0.181 4.173 4.350 0.007 0.000 0.195 120 E C 2.096 178.588 176.600 -0.181 0.000 0.992 120 E CA 1.265 57.538 56.400 -0.212 0.000 0.804 120 E CB -0.331 29.364 29.700 -0.009 0.000 0.741 120 E HN 0.435 nan 8.360 nan 0.000 0.458 121 K N 0.425 120.770 120.400 -0.091 0.000 2.228 121 K HA 0.007 4.331 4.320 0.007 0.000 0.202 121 K C 1.936 178.496 176.600 -0.067 0.000 1.051 121 K CA 0.597 56.850 56.287 -0.058 0.000 0.960 121 K CB 0.063 32.552 32.500 -0.019 0.000 0.743 121 K HN 0.145 nan 8.250 nan 0.000 0.458 122 Q N 0.439 120.185 119.800 -0.091 0.000 2.269 122 Q HA 0.019 4.363 4.340 0.007 0.000 0.201 122 Q C 1.886 177.846 176.000 -0.067 0.000 0.946 122 Q CA 0.493 56.263 55.803 -0.055 0.000 0.877 122 Q CB 0.041 28.767 28.738 -0.020 0.000 0.963 122 Q HN 0.267 nan 8.270 nan 0.000 0.472 123 K N 0.845 121.119 120.400 -0.210 0.000 2.089 123 K HA -0.187 4.137 4.320 0.007 0.000 0.210 123 K C -0.868 175.734 176.600 0.003 0.000 1.048 123 K CA 1.533 57.718 56.287 -0.170 0.000 0.926 123 K CB -0.509 31.721 32.500 -0.449 0.000 0.714 123 K HN 0.085 nan 8.250 nan 0.000 0.448 124 P HA -0.168 nan 4.420 nan 0.000 0.214 124 P C 0.694 178.018 177.300 0.040 0.000 1.163 124 P CA 1.316 64.420 63.100 0.007 0.000 0.883 124 P CB 0.038 31.730 31.700 -0.012 0.000 0.788 125 E N -1.392 118.834 120.200 0.043 0.000 2.150 125 E HA -0.145 4.209 4.350 0.007 0.000 0.193 125 E C 1.908 178.544 176.600 0.060 0.000 0.985 125 E CA 0.853 57.278 56.400 0.041 0.000 0.814 125 E CB -1.117 28.606 29.700 0.038 0.000 0.752 125 E HN 0.310 nan 8.360 nan 0.000 0.466 126 F N 1.278 121.219 119.950 -0.015 0.000 2.146 126 F HA -0.091 4.440 4.527 0.006 0.000 0.298 126 F C 2.079 177.907 175.800 0.046 0.000 1.096 126 F CA 0.980 58.980 58.000 -0.001 0.000 1.275 126 F CB -0.088 38.886 39.000 -0.043 0.000 1.008 126 F HN -0.087 nan 8.300 nan 0.000 0.480 127 L N 0.068 121.425 121.223 0.222 0.000 2.131 127 L HA -0.222 4.122 4.340 0.007 0.000 0.210 127 L C 2.291 179.185 176.870 0.041 0.000 1.092 127 L CA 1.392 56.341 54.840 0.181 0.000 0.759 127 L CB -0.674 41.486 42.059 0.169 0.000 0.903 127 L HN 0.073 nan 8.230 nan 0.000 0.435 128 K N -0.356 120.046 120.400 0.005 0.000 2.147 128 K HA -0.141 4.183 4.320 0.007 0.000 0.205 128 K C 2.067 178.627 176.600 -0.066 0.000 1.049 128 K CA 1.817 58.093 56.287 -0.018 0.000 0.936 128 K CB -0.272 32.218 32.500 -0.017 0.000 0.722 128 K HN 0.435 nan 8.250 nan 0.000 0.446 129 T N -1.002 113.459 114.554 -0.155 0.000 3.088 129 T HA 0.053 4.407 4.350 0.007 0.000 0.259 129 T C 1.790 176.362 174.700 -0.213 0.000 1.122 129 T CA 0.266 62.239 62.100 -0.213 0.000 1.095 129 T CB -0.297 68.379 68.868 -0.321 0.000 0.930 129 T HN 0.050 nan 8.240 nan 0.000 0.508 130 I N 2.032 122.505 120.570 -0.161 0.000 2.127 130 I HA -0.050 4.124 4.170 0.007 0.000 0.241 130 I C -0.469 175.642 176.117 -0.010 0.000 1.075 130 I CA 1.119 62.386 61.300 -0.055 0.000 1.334 130 I CB -1.378 36.698 38.000 0.126 0.000 1.040 130 I HN 0.220 nan 8.210 nan 0.000 0.405 131 P HA -0.234 nan 4.420 nan 0.000 0.216 131 P C 1.470 178.796 177.300 0.043 0.000 1.153 131 P CA 1.571 64.744 63.100 0.121 0.000 0.858 131 P CB -0.020 31.754 31.700 0.124 0.000 0.789 132 E N 0.168 120.350 120.200 -0.031 0.000 2.051 132 E HA -0.214 4.140 4.350 0.007 0.000 0.192 132 E C 1.759 178.272 176.600 -0.146 0.000 0.991 132 E CA 1.273 57.629 56.400 -0.074 0.000 0.799 132 E CB -0.160 29.488 29.700 -0.086 0.000 0.748 132 E HN 0.153 nan 8.360 nan 0.000 0.449 133 K N -0.078 120.215 120.400 -0.178 0.000 2.002 133 K HA -0.140 4.184 4.320 0.007 0.000 0.209 133 K C 2.224 178.696 176.600 -0.214 0.000 1.048 133 K CA 1.719 57.861 56.287 -0.241 0.000 0.930 133 K CB -0.147 32.167 32.500 -0.310 0.000 0.714 133 K HN 0.217 nan 8.250 nan 0.000 0.438 134 M N 1.237 120.711 119.600 -0.211 0.000 2.213 134 M HA -0.133 4.351 4.480 0.007 0.000 0.263 134 M C 2.166 178.004 176.300 -0.769 0.000 1.062 134 M CA 1.510 56.598 55.300 -0.353 0.000 1.105 134 M CB -0.757 31.683 32.600 -0.267 0.000 1.385 134 M HN 0.120 nan 8.290 nan 0.000 0.417 135 K N 0.978 121.036 120.400 -0.570 0.000 2.057 135 K HA -0.090 4.234 4.320 0.007 0.000 0.206 135 K C 1.983 178.412 176.600 -0.284 0.000 1.050 135 K CA 0.948 56.959 56.287 -0.460 0.000 0.935 135 K CB -0.040 32.432 32.500 -0.046 0.000 0.715 135 K HN 0.262 nan 8.250 nan 0.000 0.439 136 L N -0.110 120.961 121.223 -0.253 0.000 2.017 136 L HA -0.210 4.134 4.340 0.007 0.000 0.208 136 L C 2.335 179.091 176.870 -0.189 0.000 1.073 136 L CA 1.398 56.092 54.840 -0.243 0.000 0.745 136 L CB -0.688 41.167 42.059 -0.340 0.000 0.894 136 L HN 0.195 nan 8.230 nan 0.000 0.432 137 Y N -0.389 119.806 120.300 -0.176 0.000 2.145 137 Y HA -0.280 4.274 4.550 0.007 0.000 0.286 137 Y C 3.131 179.044 175.900 0.021 0.000 1.145 137 Y CA 1.774 59.856 58.100 -0.030 0.000 1.148 137 Y CB -0.759 37.647 38.460 -0.091 0.000 0.981 137 Y HN 0.120 nan 8.280 nan 0.000 0.507 138 S N -0.065 115.611 115.700 -0.039 0.000 2.351 138 S HA -0.252 4.222 4.470 0.007 0.000 0.220 138 S C 1.920 176.522 174.600 0.003 0.000 1.035 138 S CA 1.905 60.058 58.200 -0.079 0.000 1.031 138 S CB -0.320 62.700 63.200 -0.300 0.000 0.928 138 S HN 0.572 nan 8.310 nan 0.000 0.433 139 E N -0.336 119.866 120.200 0.003 0.000 2.085 139 E HA -0.154 4.200 4.350 0.007 0.000 0.194 139 E C 1.834 178.477 176.600 0.071 0.000 0.994 139 E CA 1.372 57.795 56.400 0.038 0.000 0.801 139 E CB -0.340 29.380 29.700 0.033 0.000 0.743 139 E HN 0.626 nan 8.360 nan 0.000 0.453 140 F N 1.664 121.588 119.950 -0.044 0.000 2.075 140 F HA -0.201 4.329 4.527 0.005 0.000 0.297 140 F C 2.151 177.920 175.800 -0.052 0.000 1.113 140 F CA 1.142 59.132 58.000 -0.016 0.000 1.218 140 F CB -0.392 38.628 39.000 0.033 0.000 0.984 140 F HN -0.012 nan 8.300 nan 0.000 0.472 141 L N 0.389 121.535 121.223 -0.129 0.000 2.012 141 L HA 0.088 4.432 4.340 0.007 0.000 0.210 141 L C 1.836 178.490 176.870 -0.360 0.000 1.073 141 L CA 1.765 56.296 54.840 -0.514 0.000 0.748 141 L CB -1.358 40.278 42.059 -0.707 0.000 0.891 141 L HN 0.531 nan 8.230 nan 0.000 0.431 142 G N -0.675 108.002 108.800 -0.206 0.000 2.611 142 G HA2 -0.416 3.548 3.960 0.007 0.000 0.301 142 G HA3 -0.416 3.548 3.960 0.007 0.000 0.301 142 G C 0.959 175.767 174.900 -0.153 0.000 1.233 142 G CA 0.493 45.509 45.100 -0.139 0.000 0.993 142 G HN 0.324 nan 8.290 nan 0.000 0.553 143 K N 1.340 121.657 120.400 -0.138 0.000 2.444 143 K HA 0.100 4.424 4.320 0.007 0.000 0.193 143 K C 1.357 177.863 176.600 -0.158 0.000 1.024 143 K CA 0.037 56.249 56.287 -0.125 0.000 1.077 143 K CB 0.218 32.666 32.500 -0.085 0.000 0.833 143 K HN 0.420 nan 8.250 nan 0.000 0.517 144 R N 1.336 121.712 120.500 -0.207 0.000 2.641 144 R HA 0.029 4.373 4.340 0.007 0.000 0.269 144 R C -1.405 174.723 176.300 -0.287 0.000 1.074 144 R CA -1.186 54.789 56.100 -0.209 0.000 1.133 144 R CB 0.185 30.346 30.300 -0.232 0.000 1.029 144 R HN -0.071 nan 8.270 nan 0.000 0.488 145 P HA -0.114 nan 4.420 nan 0.000 0.218 145 P C -0.527 176.264 177.300 -0.850 0.000 1.152 145 P CA 1.264 63.986 63.100 -0.631 0.000 0.826 145 P CB 0.300 31.636 31.700 -0.608 0.000 0.790 146 W N -2.545 118.752 121.300 -0.006 0.000 2.850 146 W HA 0.437 5.101 4.660 0.006 0.000 0.349 146 W C 1.101 177.524 176.519 -0.160 0.000 1.133 146 W CA -0.980 56.397 57.345 0.054 0.000 1.117 146 W CB 0.096 29.654 29.460 0.162 0.000 1.442 146 W HN -0.322 nan 8.180 nan 0.000 0.575 147 F N 0.944 121.039 119.950 0.241 0.000 2.234 147 F HA -0.119 4.412 4.527 0.006 0.000 0.299 147 F C 2.184 177.983 175.800 -0.001 0.000 1.087 147 F CA 1.961 59.978 58.000 0.028 0.000 1.340 147 F CB -0.655 38.376 39.000 0.051 0.000 1.031 147 F HN 0.480 nan 8.300 nan 0.000 0.500 148 A N -0.877 122.076 122.820 0.222 0.000 2.081 148 A HA 0.523 4.847 4.320 0.007 0.000 0.214 148 A C 1.552 179.173 177.584 0.061 0.000 1.158 148 A CA 1.190 53.304 52.037 0.128 0.000 0.724 148 A CB -0.610 18.469 19.000 0.131 0.000 0.826 148 A HN 0.455 nan 8.150 nan 0.000 0.463 149 G N -1.124 107.730 108.800 0.091 0.000 2.480 149 G HA2 0.067 4.031 3.960 0.007 0.000 0.109 149 G HA3 0.067 4.031 3.960 0.007 0.000 0.109 149 G C -0.591 174.404 174.900 0.158 0.000 1.172 149 G CA 0.333 45.471 45.100 0.064 0.000 1.091 149 G HN -0.076 nan 8.290 nan 0.000 0.464 150 D N 1.075 121.569 120.400 0.156 0.000 2.317 150 D HA 0.169 4.813 4.640 0.007 0.000 0.211 150 D C 0.718 177.231 176.300 0.355 0.000 0.966 150 D CA 1.022 55.143 54.000 0.201 0.000 0.876 150 D CB 0.350 41.221 40.800 0.119 0.000 0.927 150 D HN 0.250 nan 8.370 nan 0.000 0.519 151 K N 0.056 120.634 120.400 0.296 0.000 2.318 151 K HA 0.370 4.694 4.320 0.007 0.000 0.249 151 K C -0.525 176.023 176.600 -0.087 0.000 0.942 151 K CA -0.901 55.476 56.287 0.150 0.000 0.808 151 K CB 3.213 35.767 32.500 0.090 0.000 1.189 151 K HN -0.227 nan 8.250 nan 0.000 0.428 152 V N -0.439 119.135 119.914 -0.567 0.000 2.763 152 V HA 0.340 4.464 4.120 0.007 0.000 0.306 152 V C 0.112 176.117 176.094 -0.149 0.000 1.059 152 V CA 0.011 61.873 62.300 -0.729 0.000 1.138 152 V CB 0.467 31.703 31.823 -0.979 0.000 0.940 152 V HN 0.943 nan 8.190 nan 0.000 0.489 153 T N 1.352 115.914 114.554 0.014 0.000 2.831 153 T HA 0.498 4.852 4.350 0.007 0.000 0.287 153 T C 0.505 175.350 174.700 0.241 0.000 1.070 153 T CA 0.029 62.207 62.100 0.130 0.000 1.010 153 T CB 1.316 70.247 68.868 0.105 0.000 1.264 153 T HN 0.975 nan 8.240 nan 0.000 0.532 154 Y N 1.028 121.410 120.300 0.136 0.000 2.333 154 Y HA 0.029 4.582 4.550 0.005 0.000 0.290 154 Y C 2.141 178.212 175.900 0.285 0.000 1.144 154 Y CA 1.269 59.431 58.100 0.102 0.000 1.228 154 Y CB -1.355 37.075 38.460 -0.051 0.000 0.985 154 Y HN 0.405 nan 8.280 nan 0.000 0.542 155 V N -1.228 118.389 119.914 -0.495 0.000 2.913 155 V HA -0.188 3.936 4.120 0.007 0.000 0.260 155 V C 1.619 177.748 176.094 0.058 0.000 1.098 155 V CA 1.937 64.062 62.300 -0.291 0.000 1.121 155 V CB -0.598 30.993 31.823 -0.386 0.000 0.714 155 V HN 0.410 nan 8.190 nan 0.000 0.487 156 D N 0.486 121.053 120.400 0.279 0.000 2.178 156 D HA -0.110 4.534 4.640 0.007 0.000 0.202 156 D C 1.892 178.267 176.300 0.125 0.000 0.974 156 D CA 1.528 55.785 54.000 0.428 0.000 0.841 156 D CB -0.145 41.004 40.800 0.582 0.000 0.953 156 D HN 0.589 nan 8.370 nan 0.000 0.478 157 F N 1.127 121.153 119.950 0.126 0.000 2.146 157 F HA -0.066 4.465 4.527 0.006 0.000 0.298 157 F C 2.488 178.297 175.800 0.015 0.000 1.096 157 F CA 0.565 58.594 58.000 0.048 0.000 1.275 157 F CB -0.707 38.382 39.000 0.148 0.000 1.008 157 F HN -0.101 nan 8.300 nan 0.000 0.480 158 L N -0.508 120.829 121.223 0.189 0.000 2.027 158 L HA -0.164 4.180 4.340 0.007 0.000 0.206 158 L C 2.749 179.587 176.870 -0.055 0.000 1.074 158 L CA 1.227 56.111 54.840 0.074 0.000 0.745 158 L CB -1.197 40.895 42.059 0.054 0.000 0.898 158 L HN 0.132 nan 8.230 nan 0.000 0.433 159 A N -0.554 122.172 122.820 -0.156 0.000 1.877 159 A HA -0.285 4.039 4.320 0.007 0.000 0.216 159 A C 2.226 179.712 177.584 -0.164 0.000 1.186 159 A CA 1.587 53.395 52.037 -0.382 0.000 0.620 159 A CB -0.967 17.483 19.000 -0.917 0.000 0.822 159 A HN 0.470 nan 8.150 nan 0.000 0.443 160 Y N 1.220 121.479 120.300 -0.068 0.000 2.053 160 Y HA -0.321 4.233 4.550 0.006 0.000 0.277 160 Y C 2.082 177.919 175.900 -0.105 0.000 1.159 160 Y CA 2.408 60.398 58.100 -0.183 0.000 1.125 160 Y CB -0.689 37.117 38.460 -1.092 0.000 0.969 160 Y HN 0.450 nan 8.280 nan 0.000 0.492 161 D N -0.108 120.164 120.400 -0.212 0.000 2.092 161 D HA -0.227 4.417 4.640 0.007 0.000 0.193 161 D C 2.088 178.303 176.300 -0.142 0.000 0.994 161 D CA 1.866 55.798 54.000 -0.114 0.000 0.828 161 D CB -0.516 40.357 40.800 0.121 0.000 0.963 161 D HN 0.393 nan 8.370 nan 0.000 0.450 162 I N 0.119 120.629 120.570 -0.099 0.000 2.315 162 I HA -0.110 4.064 4.170 0.007 0.000 0.248 162 I C 2.149 178.272 176.117 0.011 0.000 1.117 162 I CA 0.917 62.215 61.300 -0.004 0.000 1.404 162 I CB -0.354 37.646 38.000 0.001 0.000 1.071 162 I HN 0.144 nan 8.210 nan 0.000 0.419 163 L N -0.082 121.033 121.223 -0.179 0.000 2.079 163 L HA -0.243 4.101 4.340 0.007 0.000 0.210 163 L C 2.207 179.080 176.870 0.005 0.000 1.081 163 L CA 1.886 56.652 54.840 -0.123 0.000 0.752 163 L CB -0.794 41.167 42.059 -0.164 0.000 0.896 163 L HN 0.286 nan 8.230 nan 0.000 0.433 164 D N -0.464 119.844 120.400 -0.154 0.000 2.097 164 D HA -0.208 4.436 4.640 0.007 0.000 0.195 164 D C 2.260 178.598 176.300 0.063 0.000 0.989 164 D CA 1.297 55.237 54.000 -0.100 0.000 0.827 164 D CB 0.102 40.639 40.800 -0.438 0.000 0.966 164 D HN 0.282 nan 8.370 nan 0.000 0.456 165 Q N -1.151 118.673 119.800 0.040 0.000 2.061 165 Q HA -0.202 4.142 4.340 0.007 0.000 0.204 165 Q C 2.140 178.244 176.000 0.174 0.000 0.984 165 Q CA 1.309 57.165 55.803 0.089 0.000 0.846 165 Q CB -0.313 28.432 28.738 0.013 0.000 0.902 165 Q HN 0.475 nan 8.270 nan 0.000 0.421 166 Y N 0.003 120.381 120.300 0.130 0.000 2.128 166 Y HA -0.273 4.281 4.550 0.007 0.000 0.284 166 Y C 2.360 178.430 175.900 0.283 0.000 1.154 166 Y CA 1.801 60.013 58.100 0.186 0.000 1.149 166 Y CB -0.431 38.107 38.460 0.129 0.000 0.976 166 Y HN 0.328 nan 8.280 nan 0.000 0.505 167 H N -0.410 118.824 119.070 0.273 0.000 2.352 167 H HA -0.178 4.382 4.556 0.007 0.000 0.299 167 H C 2.137 177.586 175.328 0.202 0.000 1.097 167 H CA 1.698 57.871 56.048 0.209 0.000 1.311 167 H CB -0.163 29.688 29.762 0.150 0.000 1.377 167 H HN 0.312 nan 8.280 nan 0.000 0.504 168 I N -0.084 120.600 120.570 0.191 0.000 2.315 168 I HA -0.269 3.905 4.170 0.007 0.000 0.248 168 I C 2.275 178.569 176.117 0.295 0.000 1.117 168 I CA 0.866 62.276 61.300 0.183 0.000 1.404 168 I CB -0.313 37.829 38.000 0.237 0.000 1.071 168 I HN 0.207 nan 8.210 nan 0.000 0.419 169 F N 1.575 121.585 119.950 0.099 0.000 2.084 169 F HA -0.150 4.381 4.527 0.007 0.000 0.296 169 F C 1.430 177.190 175.800 -0.066 0.000 1.111 169 F CA 1.243 59.119 58.000 -0.206 0.000 1.224 169 F CB 0.283 38.981 39.000 -0.503 0.000 0.991 169 F HN -0.067 nan 8.300 nan 0.000 0.471 170 E N -0.172 120.160 120.200 0.220 0.000 2.518 170 E HA 0.288 4.642 4.350 0.007 0.000 0.240 170 E C -2.184 174.527 176.600 0.185 0.000 0.996 170 E CA -2.862 53.634 56.400 0.161 0.000 0.768 170 E CB 1.044 30.915 29.700 0.284 0.000 1.329 170 E HN -0.047 nan 8.360 nan 0.000 0.408 171 P HA -0.180 nan 4.420 nan 0.000 0.217 171 P C 0.254 177.673 177.300 0.199 0.000 1.151 171 P CA 1.450 64.576 63.100 0.044 0.000 0.849 171 P CB 0.289 31.982 31.700 -0.012 0.000 0.787 172 K N -1.039 119.459 120.400 0.164 0.000 2.444 172 K HA 0.023 4.347 4.320 0.007 0.000 0.193 172 K C 1.797 178.508 176.600 0.186 0.000 1.024 172 K CA 0.428 56.809 56.287 0.157 0.000 1.077 172 K CB -0.618 31.938 32.500 0.093 0.000 0.833 172 K HN 0.316 nan 8.250 nan 0.000 0.517 173 C N -0.195 119.260 119.300 0.259 0.000 2.422 173 C HA 0.028 4.492 4.460 0.007 0.000 0.286 173 C C 1.361 176.520 174.990 0.282 0.000 1.412 173 C CA 0.097 59.277 59.018 0.270 0.000 1.786 173 C CB -0.611 27.314 27.740 0.307 0.000 1.835 173 C HN 0.210 nan 8.230 nan 0.000 0.533 174 L N 0.861 122.215 121.223 0.219 0.000 2.808 174 L HA 0.279 4.623 4.340 0.007 0.000 0.246 174 L C 1.615 178.545 176.870 0.100 0.000 1.153 174 L CA 0.680 55.639 54.840 0.199 0.000 0.956 174 L CB -0.574 41.475 42.059 -0.017 0.000 1.270 174 L HN 0.194 nan 8.230 nan 0.000 0.528 175 D N 0.852 121.286 120.400 0.056 0.000 2.123 175 D HA -0.143 4.501 4.640 0.007 0.000 0.196 175 D C 2.152 178.370 176.300 -0.137 0.000 0.992 175 D CA 1.590 55.582 54.000 -0.013 0.000 0.833 175 D CB 0.252 41.058 40.800 0.010 0.000 0.954 175 D HN 0.279 nan 8.370 nan 0.000 0.455 176 A N -0.017 122.604 122.820 -0.333 0.000 2.067 176 A HA -0.069 4.255 4.320 0.007 0.000 0.219 176 A C 0.560 177.645 177.584 -0.832 0.000 1.158 176 A CA 0.522 52.155 52.037 -0.674 0.000 0.661 176 A CB -0.436 17.959 19.000 -1.009 0.000 0.801 176 A HN 0.140 nan 8.150 nan 0.000 0.452 177 F N -0.814 119.144 119.950 0.012 0.000 2.334 177 F HA 0.366 4.897 4.527 0.007 0.000 0.343 177 F C -1.929 173.873 175.800 0.004 0.000 1.136 177 F CA -2.613 55.392 58.000 0.009 0.000 1.237 177 F CB 0.638 39.650 39.000 0.019 0.000 1.525 177 F HN 0.003 nan 8.300 nan 0.000 0.528 178 P HA -0.246 nan 4.420 nan 0.000 0.217 178 P C 1.631 178.975 177.300 0.074 0.000 1.151 178 P CA 1.624 64.760 63.100 0.059 0.000 0.849 178 P CB 0.167 31.880 31.700 0.022 0.000 0.787 179 N N -0.050 118.704 118.700 0.090 0.000 2.166 179 N HA -0.154 4.590 4.740 0.007 0.000 0.186 179 N C 1.619 177.183 175.510 0.090 0.000 1.019 179 N CA 1.562 54.642 53.050 0.051 0.000 0.856 179 N CB -1.348 37.147 38.487 0.013 0.000 0.993 179 N HN 0.210 nan 8.380 nan 0.000 0.426 180 L N 0.109 121.418 121.223 0.143 0.000 2.072 180 L HA 0.008 4.352 4.340 0.007 0.000 0.205 180 L C 2.671 179.651 176.870 0.182 0.000 1.079 180 L CA 1.037 55.980 54.840 0.172 0.000 0.752 180 L CB -0.367 41.773 42.059 0.136 0.000 0.906 180 L HN 0.146 nan 8.230 nan 0.000 0.436 181 K N 0.111 120.579 120.400 0.114 0.000 2.057 181 K HA -0.191 4.133 4.320 0.007 0.000 0.207 181 K C 1.653 178.302 176.600 0.082 0.000 1.049 181 K CA 1.686 58.012 56.287 0.065 0.000 0.931 181 K CB -0.116 32.411 32.500 0.044 0.000 0.714 181 K HN 0.260 nan 8.250 nan 0.000 0.440 182 D N 0.012 120.457 120.400 0.074 0.000 2.178 182 D HA -0.148 4.496 4.640 0.007 0.000 0.202 182 D C 1.502 177.823 176.300 0.034 0.000 0.974 182 D CA 0.750 54.772 54.000 0.036 0.000 0.841 182 D CB -0.161 40.641 40.800 0.002 0.000 0.953 182 D HN 0.156 nan 8.370 nan 0.000 0.478 183 F N 1.036 120.962 119.950 -0.040 0.000 2.163 183 F HA 0.002 4.534 4.527 0.007 0.000 0.297 183 F C 1.846 177.726 175.800 0.133 0.000 1.094 183 F CA 0.858 58.833 58.000 -0.042 0.000 1.290 183 F CB -0.220 38.770 39.000 -0.016 0.000 1.017 183 F HN -0.139 nan 8.300 nan 0.000 0.483 184 L N 0.457 121.712 121.223 0.053 0.000 1.994 184 L HA -0.187 4.157 4.340 0.007 0.000 0.208 184 L C 2.893 179.813 176.870 0.083 0.000 1.071 184 L CA 1.376 56.286 54.840 0.117 0.000 0.745 184 L CB -1.434 40.763 42.059 0.231 0.000 0.892 184 L HN 0.275 nan 8.230 nan 0.000 0.431 185 A N -0.083 122.772 122.820 0.058 0.000 1.933 185 A HA -0.240 4.084 4.320 0.007 0.000 0.218 185 A C 2.450 180.027 177.584 -0.012 0.000 1.175 185 A CA 1.731 53.793 52.037 0.041 0.000 0.628 185 A CB -0.589 18.434 19.000 0.039 0.000 0.814 185 A HN 0.355 nan 8.150 nan 0.000 0.444 186 R N -1.863 118.590 120.500 -0.078 0.000 2.092 186 R HA -0.103 4.241 4.340 0.007 0.000 0.231 186 R C 1.944 178.255 176.300 0.019 0.000 1.119 186 R CA 1.578 57.620 56.100 -0.096 0.000 0.970 186 R CB -0.374 29.745 30.300 -0.303 0.000 0.864 186 R HN 0.513 nan 8.270 nan 0.000 0.440 187 F N 1.743 121.545 119.950 -0.246 0.000 2.084 187 F HA -0.108 4.423 4.527 0.006 0.000 0.296 187 F C 1.873 177.480 175.800 -0.321 0.000 1.111 187 F CA 1.690 59.516 58.000 -0.289 0.000 1.224 187 F CB -0.038 38.577 39.000 -0.641 0.000 0.991 187 F HN 0.042 nan 8.300 nan 0.000 0.471 188 E N -0.309 119.841 120.200 -0.082 0.000 2.267 188 E HA -0.158 4.196 4.350 0.007 0.000 0.197 188 E C 2.276 178.807 176.600 -0.115 0.000 0.998 188 E CA 0.752 57.090 56.400 -0.104 0.000 0.830 188 E CB -0.492 29.229 29.700 0.035 0.000 0.751 188 E HN 0.601 nan 8.360 nan 0.000 0.491 189 G N 0.770 109.517 108.800 -0.088 0.000 2.551 189 G HA2 -0.036 3.928 3.960 0.007 0.000 0.216 189 G HA3 -0.036 3.928 3.960 0.007 0.000 0.216 189 G C 0.649 175.511 174.900 -0.063 0.000 1.137 189 G CA -0.231 44.838 45.100 -0.052 0.000 0.798 189 G HN 0.032 nan 8.290 nan 0.000 0.536 190 L N 0.924 122.072 121.223 -0.125 0.000 2.540 190 L HA 0.074 4.418 4.340 0.007 0.000 0.276 190 L C 1.907 178.733 176.870 -0.074 0.000 1.212 190 L CA -0.333 54.450 54.840 -0.094 0.000 0.893 190 L CB 0.575 42.523 42.059 -0.185 0.000 1.138 190 L HN 0.093 nan 8.230 nan 0.000 0.491 191 K N 2.730 123.111 120.400 -0.031 0.000 2.032 191 K HA -0.268 4.056 4.320 0.007 0.000 0.218 191 K C 1.732 178.313 176.600 -0.032 0.000 1.054 191 K CA 2.243 58.510 56.287 -0.033 0.000 0.941 191 K CB 0.102 32.580 32.500 -0.038 0.000 0.720 191 K HN 0.480 nan 8.250 nan 0.000 0.449 192 K N 0.455 120.838 120.400 -0.028 0.000 2.147 192 K HA -0.073 4.251 4.320 0.007 0.000 0.205 192 K C 1.955 178.578 176.600 0.038 0.000 1.049 192 K CA 1.034 57.318 56.287 -0.005 0.000 0.936 192 K CB -0.109 32.369 32.500 -0.036 0.000 0.722 192 K HN 0.224 nan 8.250 nan 0.000 0.446 193 I N 0.133 120.690 120.570 -0.020 0.000 2.233 193 I HA -0.174 4.000 4.170 0.007 0.000 0.243 193 I C 2.287 178.384 176.117 -0.033 0.000 1.093 193 I CA 1.216 62.477 61.300 -0.065 0.000 1.380 193 I CB -1.304 36.452 38.000 -0.406 0.000 1.067 193 I HN 0.134 nan 8.210 nan 0.000 0.413 194 S N 0.721 116.379 115.700 -0.070 0.000 2.359 194 S HA -0.190 4.284 4.470 0.007 0.000 0.224 194 S C 2.244 176.811 174.600 -0.055 0.000 1.035 194 S CA 1.727 59.886 58.200 -0.069 0.000 1.018 194 S CB -0.221 62.947 63.200 -0.053 0.000 0.876 194 S HN 0.490 nan 8.310 nan 0.000 0.448 195 A N 0.402 123.215 122.820 -0.011 0.000 1.865 195 A HA -0.116 4.208 4.320 0.007 0.000 0.217 195 A C 2.057 179.674 177.584 0.054 0.000 1.191 195 A CA 1.948 53.994 52.037 0.015 0.000 0.623 195 A CB -1.393 17.624 19.000 0.029 0.000 0.826 195 A HN 0.734 nan 8.150 nan 0.000 0.444 196 Y N 0.169 120.444 120.300 -0.043 0.000 2.165 196 Y HA -0.217 4.337 4.550 0.007 0.000 0.286 196 Y C 2.296 178.132 175.900 -0.107 0.000 1.155 196 Y CA 2.036 60.136 58.100 -0.000 0.000 1.164 196 Y CB -0.518 37.984 38.460 0.069 0.000 0.978 196 Y HN 0.305 nan 8.280 nan 0.000 0.513 197 M N -0.205 119.143 119.600 -0.421 0.000 2.346 197 M HA -0.228 4.256 4.480 0.007 0.000 0.263 197 M C 1.544 177.410 176.300 -0.723 0.000 1.064 197 M CA 1.789 56.422 55.300 -1.112 0.000 1.083 197 M CB -0.122 32.023 32.600 -0.758 0.000 1.399 197 M HN 0.133 nan 8.290 nan 0.000 0.435 198 K N -0.496 119.708 120.400 -0.328 0.000 2.374 198 K HA 0.085 4.409 4.320 0.007 0.000 0.196 198 K C 0.792 177.343 176.600 -0.081 0.000 1.023 198 K CA -0.022 56.169 56.287 -0.160 0.000 1.103 198 K CB 0.322 32.767 32.500 -0.092 0.000 0.848 198 K HN 0.289 nan 8.250 nan 0.000 0.528 199 S N 0.058 115.711 115.700 -0.077 0.000 2.655 199 S HA 0.038 4.512 4.470 0.007 0.000 0.265 199 S C 1.414 176.032 174.600 0.031 0.000 1.240 199 S CA -0.236 57.974 58.200 0.016 0.000 0.986 199 S CB 1.538 64.805 63.200 0.110 0.000 0.985 199 S HN 0.173 nan 8.310 nan 0.000 0.562 200 S N 0.676 116.408 115.700 0.054 0.000 2.447 200 S HA -0.078 4.396 4.470 0.007 0.000 0.233 200 S C 1.538 176.186 174.600 0.079 0.000 1.006 200 S CA 0.486 58.719 58.200 0.055 0.000 0.957 200 S CB -0.521 62.706 63.200 0.044 0.000 0.773 200 S HN 0.770 nan 8.310 nan 0.000 0.507 201 R N -0.904 119.670 120.500 0.123 0.000 2.276 201 R HA 0.232 4.576 4.340 0.007 0.000 0.196 201 R C -0.097 176.286 176.300 0.139 0.000 0.961 201 R CA -0.095 56.119 56.100 0.191 0.000 1.024 201 R CB -0.124 30.404 30.300 0.380 0.000 0.940 201 R HN 0.482 nan 8.270 nan 0.000 0.480 202 Y N 1.330 121.504 120.300 -0.210 0.000 2.511 202 Y HA 0.095 4.649 4.550 0.006 0.000 0.332 202 Y C -0.380 175.471 175.900 -0.082 0.000 1.177 202 Y CA -0.343 57.535 58.100 -0.371 0.000 1.422 202 Y CB 0.538 38.723 38.460 -0.458 0.000 1.271 202 Y HN -0.105 nan 8.280 nan 0.000 0.550 203 L N 5.862 126.834 121.223 -0.419 0.000 2.490 203 L HA 0.311 4.655 4.340 0.007 0.000 0.256 203 L C 0.360 176.945 176.870 -0.475 0.000 1.089 203 L CA 0.359 55.023 54.840 -0.293 0.000 0.916 203 L CB 1.000 43.017 42.059 -0.072 0.000 1.188 203 L HN 0.754 nan 8.230 nan 0.000 0.476 204 S N 1.078 116.403 115.700 -0.625 0.000 2.377 204 S HA 0.075 4.549 4.470 0.007 0.000 0.223 204 S C 0.819 175.210 174.600 -0.349 0.000 1.030 204 S CA 1.240 59.127 58.200 -0.522 0.000 0.970 204 S CB 0.017 63.074 63.200 -0.238 0.000 0.830 204 S HN 0.798 nan 8.310 nan 0.000 0.473 205 T N 0.013 114.418 114.554 -0.248 0.000 2.883 205 T HA 0.628 4.982 4.350 0.007 0.000 0.296 205 T C -3.197 171.402 174.700 -0.169 0.000 1.117 205 T CA -1.909 60.053 62.100 -0.230 0.000 1.006 205 T CB 1.567 70.302 68.868 -0.223 0.000 1.191 205 T HN -0.047 nan 8.240 nan 0.000 0.508 206 P HA 0.315 nan 4.420 nan 0.000 0.270 206 P C 0.562 177.711 177.300 -0.252 0.000 1.223 206 P CA -0.466 62.500 63.100 -0.224 0.000 0.785 206 P CB 0.993 32.593 31.700 -0.166 0.000 0.923 207 I N -0.408 119.930 120.570 -0.387 0.000 2.400 207 I HA -0.060 4.114 4.170 0.007 0.000 0.248 207 I C 0.855 176.698 176.117 -0.456 0.000 1.109 207 I CA 1.098 62.077 61.300 -0.534 0.000 1.425 207 I CB -0.173 37.336 38.000 -0.819 0.000 1.094 207 I HN 0.160 nan 8.210 nan 0.000 0.425 208 F N 0.236 120.145 119.950 -0.068 0.000 2.518 208 F HA 0.331 4.862 4.527 0.006 0.000 0.338 208 F C 0.993 176.762 175.800 -0.051 0.000 1.065 208 F CA -1.358 56.649 58.000 0.010 0.000 1.012 208 F CB 0.706 39.728 39.000 0.037 0.000 1.297 208 F HN -0.182 nan 8.300 nan 0.000 0.489 209 S N 0.003 115.829 115.700 0.210 0.000 2.624 209 S HA 0.217 4.691 4.470 0.007 0.000 0.263 209 S C 0.826 175.384 174.600 -0.071 0.000 1.287 209 S CA -0.603 57.583 58.200 -0.023 0.000 0.990 209 S CB 0.753 63.859 63.200 -0.156 0.000 0.950 209 S HN 0.652 nan 8.310 nan 0.000 0.561 210 K N -0.256 120.088 120.400 -0.092 0.000 2.211 210 K HA -0.070 4.254 4.320 0.007 0.000 0.204 210 K C 1.655 178.182 176.600 -0.123 0.000 1.047 210 K CA 0.887 57.157 56.287 -0.029 0.000 0.935 210 K CB -0.491 32.094 32.500 0.140 0.000 0.728 210 K HN 0.479 nan 8.250 nan 0.000 0.452 211 L N 0.778 121.761 121.223 -0.400 0.000 2.362 211 L HA 0.004 4.348 4.340 0.007 0.000 0.219 211 L C 0.667 177.252 176.870 -0.475 0.000 1.134 211 L CA 0.711 55.196 54.840 -0.592 0.000 0.807 211 L CB -0.670 41.024 42.059 -0.608 0.000 0.927 211 L HN 0.024 nan 8.230 nan 0.000 0.447 212 A N -1.071 121.359 122.820 -0.650 0.000 2.366 212 A HA 0.235 4.559 4.320 0.007 0.000 0.249 212 A C 0.902 178.136 177.584 -0.582 0.000 1.084 212 A CA -0.265 51.138 52.037 -1.058 0.000 0.794 212 A CB 0.251 18.704 19.000 -0.912 0.000 1.034 212 A HN 0.395 nan 8.150 nan 0.000 0.491 213 Q N -1.083 118.346 119.800 -0.619 0.000 2.408 213 Q HA 0.083 4.427 4.340 0.007 0.000 0.205 213 Q C -0.494 175.186 176.000 -0.533 0.000 0.919 213 Q CA 0.500 55.992 55.803 -0.518 0.000 0.932 213 Q CB 0.159 28.556 28.738 -0.569 0.000 1.058 213 Q HN 0.707 nan 8.270 nan 0.000 0.517 214 W N -0.026 120.883 121.300 -0.651 0.000 3.127 214 W HA 0.413 5.077 4.660 0.006 0.000 0.330 214 W C -0.127 176.343 176.519 -0.082 0.000 1.187 214 W CA -0.629 56.484 57.345 -0.387 0.000 1.198 214 W CB 1.394 30.589 29.460 -0.441 0.000 1.408 214 W HN -0.094 nan 8.180 nan 0.000 0.529 215 S N 3.707 118.738 115.700 -1.115 0.000 3.524 215 S HA -0.318 4.156 4.470 0.007 0.000 0.377 215 S C 0.447 174.818 174.600 -0.381 0.000 0.949 215 S CA 1.624 59.269 58.200 -0.926 0.000 1.264 215 S CB -1.367 60.959 63.200 -1.458 0.000 0.918 215 S HN 0.806 nan 8.310 nan 0.000 0.517 216 N N 0.690 119.207 118.700 -0.305 0.000 2.205 216 N HA 0.209 4.953 4.740 0.007 0.000 0.201 216 N C -0.081 175.346 175.510 -0.138 0.000 1.128 216 N CA 0.288 53.232 53.050 -0.177 0.000 0.867 216 N CB 0.228 38.601 38.487 -0.189 0.000 0.996 216 N HN 0.912 nan 8.380 nan 0.000 0.503 217 K N 0.000 120.298 120.400 -0.170 0.000 2.780 217 K HA 0.000 4.324 4.320 0.007 0.000 0.191 217 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 217 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543