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 3efe_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGMQTKKAFL YVFNTMSDWE YGYLIAELNS GRYFKKDLAP LKVITVGANK DATA SEQUENCE EMITTMGGLR IKPDISLDEC TLESKDLLIL PGGTTWSEEI HQPILERIGQ DATA SEQUENCE ALKIGTIVAA ICGATDALAN MGYLDTRKHT SNNLEYTKMV CPNYKGEKFY DATA SEQUENCE ELGPAVSDAN LVTASGIAPL EFAMEVLKKI DVFTLDALHS WYNLNKTHKP DATA SEQUENCE EYFFQLMNSI NK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 -1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 -1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 0 G N 0.905 109.693 108.800 -0.020 0.000 2.315 0 G HA2 0.388 4.348 3.960 -0.000 0.000 0.294 0 G HA3 0.388 4.348 3.960 -0.000 0.000 0.294 0 G C -1.795 173.088 174.900 -0.028 0.000 1.300 0 G CA -1.092 43.995 45.100 -0.021 0.000 0.843 0 G HN 0.348 nan 8.290 nan 0.000 0.527 1 M N 1.066 120.649 119.600 -0.029 0.000 2.251 1 M HA 0.366 4.846 4.480 -0.000 0.000 0.346 1 M C 1.179 177.460 176.300 -0.032 0.000 1.499 1 M CA 0.262 55.538 55.300 -0.039 0.000 1.128 1 M CB 0.537 33.115 32.600 -0.037 0.000 1.809 1 M HN 0.549 nan 8.290 nan 0.000 0.464 2 Q N 1.733 121.510 119.800 -0.038 0.000 2.384 2 Q HA 0.152 4.492 4.340 -0.000 0.000 0.207 2 Q C -0.307 175.676 176.000 -0.028 0.000 0.904 2 Q CA 0.415 56.200 55.803 -0.029 0.000 0.933 2 Q CB 0.485 29.206 28.738 -0.029 0.000 1.077 2 Q HN 0.706 nan 8.270 nan 0.000 0.522 3 T N 0.894 115.425 114.554 -0.039 0.000 2.733 3 T HA 0.153 4.503 4.350 -0.000 0.000 0.294 3 T C 0.488 175.169 174.700 -0.031 0.000 0.956 3 T CA -0.172 61.905 62.100 -0.038 0.000 0.987 3 T CB 1.419 70.254 68.868 -0.056 0.000 0.920 3 T HN 0.018 nan 8.240 nan 0.000 0.470 4 K N 3.132 123.515 120.400 -0.028 0.000 2.262 4 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 4 K C 0.154 176.713 176.600 -0.068 0.000 1.058 4 K CA 0.790 57.059 56.287 -0.030 0.000 0.974 4 K CB 0.500 32.991 32.500 -0.014 0.000 0.910 4 K HN 0.317 nan 8.250 nan 0.000 0.484 5 K N 0.399 120.741 120.400 -0.097 0.000 2.270 5 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 5 K C -1.527 174.897 176.600 -0.293 0.000 0.936 5 K CA -0.852 55.287 56.287 -0.247 0.000 0.809 5 K CB 2.129 34.497 32.500 -0.219 0.000 1.131 5 K HN 0.140 nan 8.250 nan 0.000 0.427 6 A N 3.288 125.860 122.820 -0.414 0.000 2.343 6 A HA 0.756 5.076 4.320 -0.000 0.000 0.316 6 A C -1.335 175.955 177.584 -0.490 0.000 1.104 6 A CA -0.605 51.255 52.037 -0.296 0.000 0.768 6 A CB 0.302 19.232 19.000 -0.117 0.000 1.213 6 A HN 0.577 nan 8.150 nan 0.000 0.456 7 F N 1.254 121.229 119.950 0.041 0.000 2.532 7 F HA 0.604 5.131 4.527 -0.000 0.000 0.321 7 F C -0.307 175.536 175.800 0.072 0.000 1.089 7 F CA -0.807 57.225 58.000 0.054 0.000 0.926 7 F CB 2.235 41.273 39.000 0.063 0.000 1.168 7 F HN 0.434 nan 8.300 nan 0.000 0.459 8 L N 4.067 125.433 121.223 0.239 0.000 2.298 8 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 8 L C -1.219 175.773 176.870 0.204 0.000 1.013 8 L CA -0.708 54.226 54.840 0.156 0.000 0.824 8 L CB 0.483 42.533 42.059 -0.015 0.000 1.221 8 L HN 0.537 nan 8.230 nan 0.000 0.418 9 Y N 6.086 126.475 120.300 0.148 0.000 2.650 9 Y HA 0.415 4.965 4.550 -0.000 0.000 0.342 9 Y C -0.370 175.627 175.900 0.162 0.000 1.110 9 Y CA -0.575 57.640 58.100 0.192 0.000 1.438 9 Y CB 0.372 39.002 38.460 0.285 0.000 1.181 9 Y HN 0.424 nan 8.280 nan 0.000 0.526 10 V N 6.619 126.381 119.914 -0.253 0.000 2.483 10 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 10 V C -0.875 174.951 176.094 -0.447 0.000 1.035 10 V CA -0.948 61.092 62.300 -0.433 0.000 0.896 10 V CB 0.913 32.587 31.823 -0.249 0.000 0.986 10 V HN 0.691 nan 8.190 nan 0.000 0.447 11 F N 0.978 120.633 119.950 -0.492 0.000 2.741 11 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 11 F C -0.667 174.997 175.800 -0.227 0.000 1.149 11 F CA -1.363 56.407 58.000 -0.382 0.000 0.930 11 F CB 0.933 39.622 39.000 -0.519 0.000 1.312 11 F HN 0.380 nan 8.300 nan 0.000 0.450 12 N N 1.287 120.015 118.700 0.047 0.000 2.447 12 N HA 0.363 5.103 4.740 -0.000 0.000 0.263 12 N C 0.322 175.863 175.510 0.052 0.000 1.226 12 N CA 1.411 54.463 53.050 0.004 0.000 0.906 12 N CB 0.812 39.320 38.487 0.035 0.000 1.060 12 N HN 0.920 nan 8.380 nan 0.000 0.468 13 T N -1.688 112.838 114.554 -0.047 0.000 6.066 13 T HA -0.195 4.155 4.350 -0.000 0.000 0.276 13 T C 0.476 175.136 174.700 -0.067 0.000 2.189 13 T CA 0.558 62.664 62.100 0.010 0.000 3.734 13 T CB -1.369 67.570 68.868 0.119 0.000 0.731 13 T HN 0.756 nan 8.240 nan 0.000 0.693 14 M N 1.902 121.283 119.600 -0.365 0.000 2.199 14 M HA 0.288 4.768 4.480 -0.000 0.000 0.346 14 M C -0.292 175.891 176.300 -0.196 0.000 1.120 14 M CA 0.724 55.720 55.300 -0.507 0.000 0.932 14 M CB 0.102 32.039 32.600 -1.105 0.000 1.724 14 M HN 0.131 nan 8.290 nan 0.000 0.465 15 S N 3.107 118.685 115.700 -0.205 0.000 2.399 15 S HA 0.152 4.622 4.470 -0.000 0.000 0.301 15 S C 0.056 174.254 174.600 -0.671 0.000 1.093 15 S CA -0.705 57.180 58.200 -0.525 0.000 1.077 15 S CB 0.965 63.612 63.200 -0.921 0.000 0.980 15 S HN 0.769 nan 8.310 nan 0.000 0.494 16 D N 1.885 122.033 120.400 -0.420 0.000 2.178 16 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 16 D C 1.538 177.467 176.300 -0.618 0.000 0.980 16 D CA 1.128 54.834 54.000 -0.490 0.000 0.842 16 D CB -0.077 40.663 40.800 -0.101 0.000 0.948 16 D HN 0.908 nan 8.370 nan 0.000 0.472 17 W N 1.072 122.180 121.300 -0.322 0.000 2.825 17 W HA 0.187 4.847 4.660 -0.000 0.000 0.243 17 W C 1.343 177.734 176.519 -0.213 0.000 1.293 17 W CA -0.001 57.197 57.345 -0.245 0.000 1.403 17 W CB -0.234 29.158 29.460 -0.113 0.000 1.134 17 W HN -0.099 nan 8.180 nan 0.000 0.666 18 E N -0.246 119.465 120.200 -0.814 0.000 2.318 18 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 18 E C 1.224 177.795 176.600 -0.048 0.000 0.998 18 E CA 1.061 57.167 56.400 -0.489 0.000 0.859 18 E CB -0.133 29.170 29.700 -0.661 0.000 0.812 18 E HN 0.614 nan 8.360 nan 0.000 0.492 19 Y N -3.586 116.739 120.300 0.041 0.000 2.453 19 Y HA 0.498 5.048 4.550 -0.000 0.000 0.247 19 Y C 1.736 177.727 175.900 0.153 0.000 1.124 19 Y CA -0.037 58.164 58.100 0.169 0.000 1.243 19 Y CB -0.588 37.934 38.460 0.104 0.000 1.213 19 Y HN -0.123 nan 8.280 nan 0.000 0.523 20 G N 0.822 109.603 108.800 -0.032 0.000 2.418 20 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 20 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 20 G C 1.100 176.076 174.900 0.126 0.000 1.158 20 G CA 1.272 46.380 45.100 0.013 0.000 0.771 20 G HN 0.406 nan 8.290 nan 0.000 0.545 21 Y N 0.033 120.474 120.300 0.236 0.000 2.070 21 Y HA -0.080 4.469 4.550 -0.000 0.000 0.280 21 Y C 2.659 178.733 175.900 0.291 0.000 1.148 21 Y CA 1.167 59.470 58.100 0.339 0.000 1.125 21 Y CB -0.986 37.743 38.460 0.448 0.000 0.975 21 Y HN 0.180 nan 8.280 nan 0.000 0.492 22 L N 0.807 122.284 121.223 0.422 0.000 2.012 22 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 22 L C 2.216 179.185 176.870 0.166 0.000 1.073 22 L CA 1.895 56.862 54.840 0.213 0.000 0.748 22 L CB -1.133 41.005 42.059 0.131 0.000 0.891 22 L HN 0.408 nan 8.230 nan 0.000 0.431 23 I N -2.892 117.802 120.570 0.207 0.000 2.439 23 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 23 I C 2.328 178.515 176.117 0.117 0.000 1.139 23 I CA 1.316 62.706 61.300 0.150 0.000 1.438 23 I CB -0.928 37.169 38.000 0.161 0.000 1.085 23 I HN 0.148 nan 8.210 nan 0.000 0.427 24 A N 1.233 124.140 122.820 0.146 0.000 1.897 24 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 24 A C 2.251 179.875 177.584 0.066 0.000 1.181 24 A CA 1.342 53.439 52.037 0.101 0.000 0.620 24 A CB -0.480 18.596 19.000 0.127 0.000 0.821 24 A HN 0.449 nan 8.150 nan 0.000 0.443 25 E N 0.366 120.643 120.200 0.129 0.000 2.077 25 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 25 E C 2.075 178.740 176.600 0.108 0.000 0.989 25 E CA 0.918 57.386 56.400 0.113 0.000 0.800 25 E CB -0.560 29.222 29.700 0.136 0.000 0.746 25 E HN 0.662 nan 8.360 nan 0.000 0.452 26 L N 1.079 122.380 121.223 0.131 0.000 1.994 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 26 L C 2.511 179.384 176.870 0.005 0.000 1.071 26 L CA 1.337 56.281 54.840 0.174 0.000 0.745 26 L CB -0.505 41.621 42.059 0.112 0.000 0.892 26 L HN 0.200 nan 8.230 nan 0.000 0.431 27 N N -0.441 118.243 118.700 -0.027 0.000 2.216 27 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 27 N C 1.975 177.404 175.510 -0.136 0.000 1.017 27 N CA 1.461 54.474 53.050 -0.062 0.000 0.861 27 N CB 0.212 38.680 38.487 -0.031 0.000 0.986 27 N HN 0.327 nan 8.380 nan 0.000 0.428 28 S N -0.610 114.988 115.700 -0.171 0.000 2.461 28 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 28 S C 1.620 175.975 174.600 -0.408 0.000 1.005 28 S CA 0.956 59.020 58.200 -0.227 0.000 0.942 28 S CB -0.285 62.799 63.200 -0.194 0.000 0.776 28 S HN 0.444 nan 8.310 nan 0.000 0.514 29 G N 2.832 111.220 108.800 -0.686 0.000 2.200 29 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.267 29 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.267 29 G C 0.957 175.282 174.900 -0.959 0.000 0.993 29 G CA 0.827 45.041 45.100 -1.477 0.000 0.701 29 G HN 0.833 nan 8.290 nan 0.000 0.524 30 R N -1.635 118.513 120.500 -0.586 0.000 2.189 30 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 30 R C 1.370 177.495 176.300 -0.290 0.000 1.092 30 R CA 1.568 57.405 56.100 -0.437 0.000 0.989 30 R CB -0.194 29.799 30.300 -0.511 0.000 0.876 30 R HN 0.418 nan 8.270 nan 0.000 0.457 31 Y N 0.179 120.325 120.300 -0.257 0.000 2.636 31 Y HA 0.377 4.927 4.550 -0.000 0.000 0.260 31 Y C -0.056 175.532 175.900 -0.519 0.000 1.177 31 Y CA -2.250 55.568 58.100 -0.470 0.000 1.209 31 Y CB -0.386 37.598 38.460 -0.795 0.000 1.166 31 Y HN -0.121 nan 8.280 nan 0.000 0.531 32 F N 1.458 121.246 119.950 -0.270 0.000 2.496 32 F HA 0.063 4.590 4.527 -0.000 0.000 0.344 32 F C 1.155 176.892 175.800 -0.105 0.000 1.155 32 F CA -0.791 57.139 58.000 -0.117 0.000 1.302 32 F CB 0.597 39.587 39.000 -0.017 0.000 1.159 32 F HN -0.164 nan 8.300 nan 0.000 0.595 33 K N 2.352 122.802 120.400 0.083 0.000 2.611 33 K HA -0.200 4.120 4.320 -0.000 0.000 0.280 33 K C 1.134 177.774 176.600 0.067 0.000 0.964 33 K CA 0.252 56.562 56.287 0.039 0.000 1.029 33 K CB 0.245 32.748 32.500 0.005 0.000 0.862 33 K HN 0.631 nan 8.250 nan 0.000 0.501 34 K N 1.371 121.791 120.400 0.034 0.000 2.067 34 K HA -0.310 4.010 4.320 -0.000 0.000 0.226 34 K C 0.384 177.006 176.600 0.037 0.000 1.046 34 K CA 2.461 58.765 56.287 0.028 0.000 0.967 34 K CB -0.036 32.472 32.500 0.015 0.000 0.749 34 K HN 0.555 nan 8.250 nan 0.000 0.456 35 D N -0.343 120.079 120.400 0.037 0.000 2.501 35 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 35 D C -0.929 175.402 176.300 0.052 0.000 1.198 35 D CA -0.106 53.915 54.000 0.035 0.000 0.830 35 D CB 0.342 41.154 40.800 0.020 0.000 1.014 35 D HN -0.000 nan 8.370 nan 0.000 0.496 36 L N 1.090 122.369 121.223 0.093 0.000 2.282 36 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 36 L C 0.142 177.125 176.870 0.188 0.000 1.033 36 L CA -0.769 54.159 54.840 0.147 0.000 0.807 36 L CB 1.335 43.510 42.059 0.195 0.000 1.209 36 L HN -0.084 nan 8.230 nan 0.000 0.423 37 A N 5.963 128.863 122.820 0.134 0.000 2.287 37 A HA 0.748 5.068 4.320 -0.000 0.000 0.273 37 A C -2.336 175.312 177.584 0.106 0.000 1.091 37 A CA -1.324 50.757 52.037 0.073 0.000 0.817 37 A CB -0.450 18.568 19.000 0.029 0.000 1.069 37 A HN 0.615 nan 8.150 nan 0.000 0.492 38 P HA 0.096 nan 4.420 nan 0.000 0.266 38 P C -0.702 176.630 177.300 0.053 0.000 1.186 38 P CA -0.024 62.976 63.100 -0.167 0.000 0.767 38 P CB 0.219 31.793 31.700 -0.210 0.000 0.820 39 L N 3.661 124.973 121.223 0.148 0.000 2.352 39 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 39 L C 0.118 176.995 176.870 0.012 0.000 1.109 39 L CA -0.436 54.471 54.840 0.111 0.000 0.952 39 L CB -0.750 41.411 42.059 0.170 0.000 1.314 39 L HN 0.117 nan 8.230 nan 0.000 0.427 40 K N 2.629 123.008 120.400 -0.035 0.000 2.489 40 K HA 0.128 4.447 4.320 -0.000 0.000 0.278 40 K C -0.617 175.931 176.600 -0.087 0.000 1.000 40 K CA 0.011 56.262 56.287 -0.059 0.000 1.012 40 K CB 0.971 33.433 32.500 -0.062 0.000 0.903 40 K HN 0.290 nan 8.250 nan 0.000 0.485 41 V N 5.645 125.520 119.914 -0.065 0.000 2.350 41 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 41 V C 0.234 176.294 176.094 -0.056 0.000 1.028 41 V CA -0.732 61.529 62.300 -0.065 0.000 0.860 41 V CB 1.096 32.909 31.823 -0.018 0.000 0.990 41 V HN 0.449 nan 8.190 nan 0.000 0.453 42 I N 4.771 125.294 120.570 -0.079 0.000 2.321 42 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 42 I C 0.813 177.004 176.117 0.123 0.000 0.998 42 I CA -0.225 61.085 61.300 0.015 0.000 1.227 42 I CB 1.589 39.599 38.000 0.017 0.000 1.368 42 I HN 0.681 nan 8.210 nan 0.000 0.466 43 T N 3.870 118.477 114.554 0.088 0.000 2.727 43 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 43 T C -0.088 174.695 174.700 0.138 0.000 0.915 43 T CA -0.534 61.618 62.100 0.087 0.000 1.066 43 T CB 0.958 69.828 68.868 0.002 0.000 0.891 43 T HN 0.337 nan 8.240 nan 0.000 0.516 44 V N 4.397 124.435 119.914 0.206 0.000 2.461 44 V HA 0.719 4.838 4.120 -0.000 0.000 0.275 44 V C 0.654 176.894 176.094 0.243 0.000 1.047 44 V CA -0.005 62.412 62.300 0.195 0.000 0.955 44 V CB 0.539 32.453 31.823 0.151 0.000 0.988 44 V HN 1.158 nan 8.190 nan 0.000 0.471 45 G N 4.062 112.973 108.800 0.184 0.000 2.471 45 G HA2 0.563 4.523 3.960 -0.000 0.000 0.332 45 G HA3 0.563 4.523 3.960 -0.000 0.000 0.332 45 G C 0.855 175.912 174.900 0.262 0.000 1.176 45 G CA -0.103 45.121 45.100 0.205 0.000 0.949 45 G HN 1.247 nan 8.290 nan 0.000 0.488 46 A N 0.675 123.698 122.820 0.339 0.000 1.927 46 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 46 A C 1.296 178.936 177.584 0.092 0.000 1.185 46 A CA 1.905 54.067 52.037 0.207 0.000 0.639 46 A CB -0.656 18.443 19.000 0.166 0.000 0.820 46 A HN 0.892 nan 8.150 nan 0.000 0.451 47 N N -3.218 115.528 118.700 0.077 0.000 3.418 47 N HA 0.213 4.953 4.740 -0.000 0.000 0.316 47 N C -0.103 175.432 175.510 0.042 0.000 1.601 47 N CA -0.547 52.529 53.050 0.043 0.000 0.805 47 N CB 0.914 39.415 38.487 0.024 0.000 1.873 47 N HN 0.004 nan 8.380 nan 0.000 0.615 48 K N -0.082 120.334 120.400 0.027 0.000 2.458 48 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 48 K C -0.460 176.148 176.600 0.014 0.000 1.024 48 K CA 0.019 56.320 56.287 0.023 0.000 1.108 48 K CB 0.168 32.679 32.500 0.019 0.000 0.846 48 K HN 0.376 nan 8.250 nan 0.000 0.518 49 E N 1.158 121.365 120.200 0.011 0.000 2.392 49 E HA -0.049 4.301 4.350 -0.000 0.000 0.264 49 E C 0.083 176.682 176.600 -0.002 0.000 1.024 49 E CA 0.229 56.631 56.400 0.004 0.000 0.903 49 E CB 0.576 30.277 29.700 0.002 0.000 0.963 49 E HN 0.248 nan 8.360 nan 0.000 0.432 50 M N 2.920 122.516 119.600 -0.006 0.000 2.260 50 M HA -0.036 4.444 4.480 -0.000 0.000 0.348 50 M C 0.369 176.656 176.300 -0.020 0.000 1.342 50 M CA 0.235 55.526 55.300 -0.014 0.000 1.040 50 M CB -0.063 32.529 32.600 -0.012 0.000 1.810 50 M HN 0.370 nan 8.290 nan 0.000 0.453 51 I N 0.683 121.231 120.570 -0.037 0.000 2.676 51 I HA 0.595 4.765 4.170 -0.000 0.000 0.309 51 I C -0.403 175.681 176.117 -0.056 0.000 0.990 51 I CA -0.222 61.047 61.300 -0.052 0.000 1.168 51 I CB 1.885 39.831 38.000 -0.090 0.000 1.343 51 I HN 0.410 nan 8.210 nan 0.000 0.482 52 T N 2.729 117.251 114.554 -0.053 0.000 2.792 52 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 52 T C 0.105 174.765 174.700 -0.066 0.000 0.990 52 T CA -0.491 61.582 62.100 -0.045 0.000 0.960 52 T CB 1.087 69.944 68.868 -0.020 0.000 0.939 52 T HN 0.963 nan 8.240 nan 0.000 0.439 53 T N 0.819 115.336 114.554 -0.061 0.000 2.816 53 T HA 0.306 4.656 4.350 -0.000 0.000 0.282 53 T C 1.670 176.359 174.700 -0.017 0.000 0.993 53 T CA -0.793 61.267 62.100 -0.065 0.000 0.994 53 T CB 0.624 69.481 68.868 -0.017 0.000 1.025 53 T HN 0.621 nan 8.240 nan 0.000 0.529 54 M N 1.023 120.623 119.600 0.000 0.000 2.106 54 M HA 0.015 4.495 4.480 -0.000 0.000 0.259 54 M C 1.994 178.334 176.300 0.067 0.000 1.068 54 M CA 2.353 57.686 55.300 0.055 0.000 1.100 54 M CB -0.934 31.733 32.600 0.111 0.000 1.351 54 M HN 0.865 nan 8.290 nan 0.000 0.404 55 G N -1.289 107.550 108.800 0.065 0.000 2.848 55 G HA2 0.269 4.229 3.960 -0.000 0.000 0.208 55 G HA3 0.269 4.229 3.960 -0.000 0.000 0.208 55 G C 0.928 175.847 174.900 0.031 0.000 1.152 55 G CA 0.439 45.572 45.100 0.055 0.000 0.789 55 G HN 0.838 nan 8.290 nan 0.000 0.531 56 G N -0.715 108.098 108.800 0.021 0.000 2.148 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 56 G C 0.245 175.148 174.900 0.005 0.000 0.993 56 G CA -0.155 44.952 45.100 0.012 0.000 0.661 56 G HN 0.410 nan 8.290 nan 0.000 0.518 57 L N 1.316 122.542 121.223 0.005 0.000 2.331 57 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 57 L C 0.938 177.800 176.870 -0.013 0.000 1.106 57 L CA -0.621 54.220 54.840 0.001 0.000 0.824 57 L CB 0.670 42.737 42.059 0.013 0.000 1.142 57 L HN 0.070 nan 8.230 nan 0.000 0.443 58 R N 5.180 125.673 120.500 -0.012 0.000 2.196 58 R HA 0.523 4.863 4.340 -0.000 0.000 0.340 58 R C -0.779 175.508 176.300 -0.021 0.000 1.043 58 R CA -0.328 55.761 56.100 -0.018 0.000 0.883 58 R CB 0.896 31.189 30.300 -0.012 0.000 1.078 58 R HN 0.541 nan 8.270 nan 0.000 0.462 59 I N 2.397 122.946 120.570 -0.035 0.000 2.465 59 I HA 0.235 4.404 4.170 -0.000 0.000 0.291 59 I C 0.123 176.219 176.117 -0.035 0.000 1.014 59 I CA -0.683 60.593 61.300 -0.039 0.000 1.093 59 I CB 2.262 40.222 38.000 -0.066 0.000 1.267 59 I HN 0.248 nan 8.210 nan 0.000 0.431 60 K N 7.790 128.177 120.400 -0.022 0.000 2.267 60 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 60 K C -2.425 174.169 176.600 -0.009 0.000 1.078 60 K CA -1.566 54.714 56.287 -0.012 0.000 0.903 60 K CB 0.906 33.404 32.500 -0.005 0.000 1.111 60 K HN 0.188 nan 8.250 nan 0.000 0.475 61 P HA -0.059 nan 4.420 nan 0.000 0.262 61 P C -0.183 177.133 177.300 0.027 0.000 1.182 61 P CA -0.009 63.099 63.100 0.013 0.000 0.761 61 P CB 0.618 32.334 31.700 0.027 0.000 0.795 62 D N 2.287 122.711 120.400 0.040 0.000 2.084 62 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 62 D C 1.206 177.540 176.300 0.058 0.000 0.990 62 D CA 1.556 55.584 54.000 0.048 0.000 0.826 62 D CB -0.062 40.773 40.800 0.059 0.000 0.971 62 D HN 0.433 nan 8.370 nan 0.000 0.453 63 I N -2.721 117.896 120.570 0.078 0.000 3.206 63 I HA 0.465 4.635 4.170 -0.000 0.000 0.313 63 I C -0.404 175.751 176.117 0.064 0.000 1.103 63 I CA -1.039 60.304 61.300 0.072 0.000 0.985 63 I CB 2.356 40.412 38.000 0.092 0.000 1.240 63 I HN -0.150 nan 8.210 nan 0.000 0.464 64 S N 1.824 117.550 115.700 0.044 0.000 2.638 64 S HA 0.337 4.807 4.470 -0.000 0.000 0.298 64 S C 0.698 175.308 174.600 0.016 0.000 1.111 64 S CA -0.720 57.503 58.200 0.039 0.000 1.027 64 S CB 1.854 65.070 63.200 0.025 0.000 1.064 64 S HN 0.804 nan 8.310 nan 0.000 0.525 65 L N 1.312 122.544 121.223 0.015 0.000 2.211 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 65 L C 1.613 178.448 176.870 -0.059 0.000 1.092 65 L CA 2.057 56.875 54.840 -0.038 0.000 0.767 65 L CB -1.125 40.912 42.059 -0.036 0.000 0.894 65 L HN 0.807 nan 8.230 nan 0.000 0.437 66 D N -0.698 119.684 120.400 -0.031 0.000 2.084 66 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 66 D C 2.013 178.294 176.300 -0.031 0.000 0.985 66 D CA 1.388 55.371 54.000 -0.029 0.000 0.826 66 D CB 0.002 40.794 40.800 -0.012 0.000 0.978 66 D HN 0.405 nan 8.370 nan 0.000 0.456 67 E N 0.425 120.615 120.200 -0.018 0.000 2.049 67 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 67 E C 0.912 177.490 176.600 -0.037 0.000 1.007 67 E CA 0.359 56.755 56.400 -0.006 0.000 0.809 67 E CB -0.313 29.401 29.700 0.023 0.000 0.749 67 E HN 0.176 nan 8.360 nan 0.000 0.450 68 C N 1.910 121.149 119.300 -0.102 0.000 2.538 68 C HA 0.061 4.521 4.460 -0.000 0.000 0.408 68 C C 0.189 175.040 174.990 -0.233 0.000 1.421 68 C CA 0.326 59.178 59.018 -0.276 0.000 1.642 68 C CB -0.915 26.558 27.740 -0.445 0.000 2.553 68 C HN 0.201 nan 8.230 nan 0.000 0.604 69 T N 7.559 121.988 114.554 -0.209 0.000 2.861 69 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 69 T C -0.710 173.936 174.700 -0.091 0.000 1.003 69 T CA -0.319 61.718 62.100 -0.104 0.000 0.977 69 T CB 1.045 69.911 68.868 -0.004 0.000 0.996 69 T HN 0.576 nan 8.240 nan 0.000 0.448 70 L N 3.302 124.479 121.223 -0.076 0.000 2.353 70 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 70 L C 0.124 176.995 176.870 0.001 0.000 1.003 70 L CA -0.602 54.219 54.840 -0.032 0.000 0.862 70 L CB 1.297 43.303 42.059 -0.089 0.000 1.221 70 L HN 0.567 nan 8.230 nan 0.000 0.430 71 E N 0.886 121.112 120.200 0.042 0.000 2.355 71 E HA 0.374 4.724 4.350 -0.000 0.000 0.261 71 E C -0.665 175.949 176.600 0.023 0.000 0.943 71 E CA -0.881 55.533 56.400 0.024 0.000 0.806 71 E CB 2.106 31.824 29.700 0.030 0.000 1.286 71 E HN 0.395 nan 8.360 nan 0.000 0.424 72 S N 1.068 116.773 115.700 0.007 0.000 2.573 72 S HA -0.077 4.393 4.470 -0.000 0.000 0.297 72 S C 0.091 174.695 174.600 0.006 0.000 1.280 72 S CA 0.295 58.495 58.200 0.000 0.000 1.061 72 S CB 0.012 63.209 63.200 -0.006 0.000 0.812 72 S HN 0.563 nan 8.310 nan 0.000 0.500 73 K N 1.224 121.623 120.400 -0.001 0.000 3.445 73 K HA -0.164 4.155 4.320 -0.000 0.000 0.316 73 K C -0.163 176.440 176.600 0.005 0.000 1.278 73 K CA 1.453 57.736 56.287 -0.007 0.000 0.976 73 K CB -2.360 30.130 32.500 -0.017 0.000 1.238 73 K HN 0.722 nan 8.250 nan 0.000 0.430 74 D N 0.189 120.611 120.400 0.036 0.000 2.354 74 D HA 0.204 4.844 4.640 -0.000 0.000 0.238 74 D C 0.389 176.729 176.300 0.067 0.000 1.250 74 D CA -0.109 53.935 54.000 0.073 0.000 0.911 74 D CB 0.437 41.346 40.800 0.183 0.000 1.163 74 D HN 0.055 nan 8.370 nan 0.000 0.456 75 L N 1.616 122.890 121.223 0.085 0.000 2.376 75 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 75 L C -1.731 175.247 176.870 0.180 0.000 0.987 75 L CA -0.763 54.122 54.840 0.075 0.000 0.828 75 L CB 1.485 43.548 42.059 0.007 0.000 1.249 75 L HN 0.165 nan 8.230 nan 0.000 0.409 76 L N 6.419 127.743 121.223 0.169 0.000 2.313 76 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 76 L C -1.018 175.970 176.870 0.195 0.000 1.013 76 L CA -0.142 54.825 54.840 0.211 0.000 0.816 76 L CB 1.373 43.524 42.059 0.154 0.000 1.236 76 L HN 0.575 nan 8.230 nan 0.000 0.419 77 I N 6.406 127.120 120.570 0.240 0.000 2.362 77 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 77 I C -0.825 175.500 176.117 0.346 0.000 0.994 77 I CA -0.486 60.985 61.300 0.285 0.000 1.158 77 I CB 1.269 39.420 38.000 0.252 0.000 1.315 77 I HN 0.418 nan 8.210 nan 0.000 0.451 78 L N 8.670 130.118 121.223 0.374 0.000 2.324 78 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 78 L C -2.335 174.780 176.870 0.408 0.000 1.012 78 L CA -1.786 53.335 54.840 0.468 0.000 0.859 78 L CB 1.066 43.306 42.059 0.300 0.000 1.224 78 L HN 0.300 nan 8.230 nan 0.000 0.429 79 P HA 0.141 nan 4.420 nan 0.000 0.276 79 P C 0.248 177.884 177.300 0.559 0.000 1.252 79 P CA -0.180 63.137 63.100 0.360 0.000 0.802 79 P CB 0.853 32.730 31.700 0.295 0.000 1.035 80 G N -0.615 108.355 108.800 0.283 0.000 2.664 80 G HA2 0.475 4.435 3.960 -0.000 0.000 0.242 80 G HA3 0.475 4.435 3.960 -0.000 0.000 0.242 80 G C 0.065 175.215 174.900 0.417 0.000 1.225 80 G CA 0.189 45.502 45.100 0.356 0.000 0.849 80 G HN 0.781 nan 8.290 nan 0.000 0.581 81 G N -1.624 107.455 108.800 0.465 0.000 2.342 81 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 81 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 81 G C 0.272 175.357 174.900 0.308 0.000 1.313 81 G CA 0.592 45.899 45.100 0.344 0.000 0.830 81 G HN 1.179 nan 8.290 nan 0.000 0.506 82 T N -3.252 111.430 114.554 0.215 0.000 3.163 82 T HA 0.359 4.708 4.350 -0.000 0.000 0.252 82 T C 0.969 175.764 174.700 0.158 0.000 1.056 82 T CA 1.234 63.444 62.100 0.183 0.000 0.947 82 T CB 0.548 69.503 68.868 0.145 0.000 1.016 82 T HN 0.539 nan 8.240 nan 0.000 0.554 83 T N -0.299 114.334 114.554 0.131 0.000 3.262 83 T HA 0.244 4.594 4.350 -0.000 0.000 0.300 83 T C 0.198 174.973 174.700 0.125 0.000 0.959 83 T CA -0.587 61.577 62.100 0.107 0.000 0.936 83 T CB -0.238 68.693 68.868 0.104 0.000 1.169 83 T HN 0.498 nan 8.240 nan 0.000 0.532 84 W N 1.909 123.227 121.300 0.030 0.000 2.595 84 W HA -0.032 4.628 4.660 -0.000 0.000 0.257 84 W C 2.510 179.073 176.519 0.073 0.000 1.267 84 W CA 0.828 58.130 57.345 -0.072 0.000 1.300 84 W CB 0.264 29.636 29.460 -0.146 0.000 1.120 84 W HN 0.341 nan 8.180 nan 0.000 0.618 85 S N -0.598 115.267 115.700 0.274 0.000 2.414 85 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 85 S C 0.568 175.249 174.600 0.135 0.000 1.022 85 S CA 0.154 58.456 58.200 0.169 0.000 0.958 85 S CB -0.541 62.722 63.200 0.106 0.000 0.797 85 S HN 0.211 nan 8.310 nan 0.000 0.493 86 E N 1.446 121.718 120.200 0.120 0.000 2.492 86 E HA -0.019 4.331 4.350 -0.000 0.000 0.266 86 E C 0.659 177.244 176.600 -0.026 0.000 1.047 86 E CA 0.103 56.511 56.400 0.014 0.000 0.968 86 E CB 0.325 29.981 29.700 -0.073 0.000 0.960 86 E HN 0.343 nan 8.360 nan 0.000 0.452 87 E N 1.490 121.651 120.200 -0.065 0.000 2.371 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 87 E C 1.736 178.276 176.600 -0.100 0.000 1.012 87 E CA 0.052 56.422 56.400 -0.049 0.000 0.860 87 E CB 0.049 29.729 29.700 -0.033 0.000 0.811 87 E HN 0.469 nan 8.360 nan 0.000 0.502 88 I N 1.254 121.699 120.570 -0.208 0.000 2.367 88 I HA -0.292 3.878 4.170 -0.000 0.000 0.256 88 I C 1.270 177.212 176.117 -0.292 0.000 1.132 88 I CA 1.807 62.932 61.300 -0.291 0.000 1.397 88 I CB -0.237 37.499 38.000 -0.440 0.000 1.074 88 I HN 0.121 nan 8.210 nan 0.000 0.435 89 H N -2.326 116.720 119.070 -0.040 0.000 2.586 89 H HA 0.140 4.696 4.556 -0.000 0.000 0.273 89 H C 1.845 177.172 175.328 -0.001 0.000 0.997 89 H CA 0.061 56.085 56.048 -0.039 0.000 1.177 89 H CB 0.303 30.036 29.762 -0.049 0.000 1.471 89 H HN 0.258 nan 8.280 nan 0.000 0.538 90 Q N 1.257 121.105 119.800 0.079 0.000 2.084 90 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 90 Q C -0.762 175.256 176.000 0.030 0.000 0.978 90 Q CA 1.410 57.246 55.803 0.056 0.000 0.844 90 Q CB -0.724 28.028 28.738 0.023 0.000 0.898 90 Q HN 0.373 nan 8.270 nan 0.000 0.426 91 P HA -0.214 nan 4.420 nan 0.000 0.213 91 P C 1.298 178.578 177.300 -0.032 0.000 1.176 91 P CA 1.058 64.148 63.100 -0.016 0.000 0.919 91 P CB -0.170 31.514 31.700 -0.026 0.000 0.791 92 I N -0.881 119.643 120.570 -0.077 0.000 2.185 92 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 92 I C 2.120 178.215 176.117 -0.038 0.000 1.088 92 I CA 1.827 63.041 61.300 -0.143 0.000 1.347 92 I CB -0.907 36.847 38.000 -0.411 0.000 1.041 92 I HN -0.066 nan 8.210 nan 0.000 0.415 93 L N 0.066 121.317 121.223 0.047 0.000 2.083 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 93 L C 2.564 179.554 176.870 0.199 0.000 1.083 93 L CA 1.119 56.042 54.840 0.139 0.000 0.752 93 L CB -0.665 41.468 42.059 0.123 0.000 0.899 93 L HN 0.214 nan 8.230 nan 0.000 0.433 94 E N 0.159 120.423 120.200 0.108 0.000 2.031 94 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 94 E C 2.313 178.941 176.600 0.048 0.000 0.994 94 E CA 0.924 57.384 56.400 0.101 0.000 0.800 94 E CB -0.245 29.481 29.700 0.043 0.000 0.752 94 E HN 0.355 nan 8.360 nan 0.000 0.447 95 R N 0.466 120.962 120.500 -0.007 0.000 2.152 95 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 95 R C 2.473 178.715 176.300 -0.095 0.000 1.117 95 R CA 0.537 56.604 56.100 -0.056 0.000 0.981 95 R CB -0.625 29.627 30.300 -0.080 0.000 0.870 95 R HN 0.270 nan 8.270 nan 0.000 0.451 96 I N -0.124 120.388 120.570 -0.096 0.000 2.361 96 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 96 I C 2.405 178.252 176.117 -0.451 0.000 1.133 96 I CA 1.516 62.696 61.300 -0.200 0.000 1.413 96 I CB -0.449 37.485 38.000 -0.109 0.000 1.073 96 I HN 0.210 nan 8.210 nan 0.000 0.424 97 G N -0.345 108.127 108.800 -0.547 0.000 2.448 97 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 97 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 97 G C 1.554 176.277 174.900 -0.296 0.000 1.135 97 G CA 0.258 44.934 45.100 -0.706 0.000 0.784 97 G HN 0.394 nan 8.290 nan 0.000 0.543 98 Q N 0.157 119.850 119.800 -0.178 0.000 2.089 98 Q HA 0.218 4.558 4.340 -0.000 0.000 0.195 98 Q C 3.007 178.935 176.000 -0.119 0.000 0.963 98 Q CA 0.921 56.656 55.803 -0.113 0.000 0.834 98 Q CB -0.213 28.481 28.738 -0.074 0.000 0.906 98 Q HN 0.386 nan 8.270 nan 0.000 0.452 99 A N 1.185 123.926 122.820 -0.132 0.000 1.917 99 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 99 A C 2.084 179.597 177.584 -0.118 0.000 1.182 99 A CA 1.288 53.260 52.037 -0.109 0.000 0.633 99 A CB -0.796 18.142 19.000 -0.103 0.000 0.819 99 A HN 0.304 nan 8.150 nan 0.000 0.448 100 L N -0.928 120.187 121.223 -0.180 0.000 2.093 100 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 100 L C 2.626 179.425 176.870 -0.119 0.000 1.085 100 L CA 1.473 56.215 54.840 -0.164 0.000 0.755 100 L CB -0.339 41.568 42.059 -0.254 0.000 0.904 100 L HN 0.382 nan 8.230 nan 0.000 0.435 101 K N 0.034 120.362 120.400 -0.120 0.000 2.025 101 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 101 K C 2.064 178.629 176.600 -0.058 0.000 1.049 101 K CA 1.300 57.539 56.287 -0.081 0.000 0.933 101 K CB -0.187 32.268 32.500 -0.074 0.000 0.714 101 K HN 0.253 nan 8.250 nan 0.000 0.438 102 I N 0.195 120.731 120.570 -0.056 0.000 2.700 102 I HA -0.176 3.994 4.170 -0.000 0.000 0.261 102 I C 0.853 176.951 176.117 -0.033 0.000 1.219 102 I CA 1.122 62.399 61.300 -0.039 0.000 1.463 102 I CB 0.006 37.985 38.000 -0.035 0.000 1.092 102 I HN 0.534 nan 8.210 nan 0.000 0.452 103 G N 0.744 109.521 108.800 -0.039 0.000 2.144 103 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 103 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 103 G C 0.556 175.442 174.900 -0.023 0.000 0.988 103 G CA 0.338 45.419 45.100 -0.032 0.000 0.659 103 G HN 0.464 nan 8.290 nan 0.000 0.522 104 T N 0.994 115.536 114.554 -0.021 0.000 2.933 104 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 104 T C 0.982 175.675 174.700 -0.011 0.000 1.045 104 T CA -0.198 61.900 62.100 -0.004 0.000 1.143 104 T CB 0.052 68.927 68.868 0.012 0.000 1.003 104 T HN 0.473 nan 8.240 nan 0.000 0.540 105 I N 6.410 126.981 120.570 0.002 0.000 2.421 105 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 105 I C 0.632 176.759 176.117 0.017 0.000 1.089 105 I CA -0.247 61.051 61.300 -0.004 0.000 1.354 105 I CB -0.137 37.852 38.000 -0.019 0.000 1.413 105 I HN 0.540 nan 8.210 nan 0.000 0.513 106 V N 6.863 126.785 119.914 0.013 0.000 2.370 106 V HA 0.818 4.938 4.120 -0.000 0.000 0.283 106 V C 0.092 176.235 176.094 0.082 0.000 1.023 106 V CA -0.389 61.936 62.300 0.043 0.000 0.857 106 V CB 1.397 33.226 31.823 0.010 0.000 0.985 106 V HN 0.810 nan 8.190 nan 0.000 0.443 107 A N 6.124 129.032 122.820 0.146 0.000 2.293 107 A HA 0.925 5.245 4.320 -0.000 0.000 0.312 107 A C 0.052 177.892 177.584 0.426 0.000 1.309 107 A CA -0.022 52.184 52.037 0.282 0.000 0.839 107 A CB 0.847 19.905 19.000 0.096 0.000 1.155 107 A HN 1.939 nan 8.150 nan 0.000 0.501 108 A N 2.714 125.731 122.820 0.328 0.000 2.331 108 A HA 0.796 5.116 4.320 -0.000 0.000 0.320 108 A C -0.663 176.848 177.584 -0.120 0.000 1.138 108 A CA -0.444 51.646 52.037 0.089 0.000 0.790 108 A CB 0.690 19.673 19.000 -0.027 0.000 1.206 108 A HN 1.230 nan 8.150 nan 0.000 0.470 109 I N 2.155 122.537 120.570 -0.314 0.000 2.582 109 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 109 I C 0.363 176.348 176.117 -0.220 0.000 1.066 109 I CA -0.034 60.965 61.300 -0.501 0.000 1.053 109 I CB 1.267 38.587 38.000 -1.133 0.000 1.241 109 I HN 1.288 nan 8.210 nan 0.000 0.421 110 C N 4.038 123.257 119.300 -0.134 0.000 0.168 110 C HA -0.242 4.218 4.460 -0.000 0.000 0.017 110 C C 2.218 177.189 174.990 -0.031 0.000 0.171 110 C CA 0.884 59.888 59.018 -0.023 0.000 0.499 110 C CB -1.603 26.145 27.740 0.014 0.000 3.212 110 C HN 1.175 nan 8.230 nan 0.000 1.118 111 G N 0.710 109.535 108.800 0.041 0.000 2.485 111 G HA2 0.083 4.043 3.960 -0.000 0.000 0.221 111 G HA3 0.083 4.043 3.960 -0.000 0.000 0.221 111 G C 1.744 176.374 174.900 -0.451 0.000 1.115 111 G CA 2.251 47.347 45.100 -0.006 0.000 0.751 111 G HN 1.793 nan 8.290 nan 0.000 0.567 112 A N 0.244 122.714 122.820 -0.583 0.000 1.908 112 A HA -0.058 4.261 4.320 -0.000 0.000 0.218 112 A C 2.481 179.676 177.584 -0.648 0.000 1.181 112 A CA 2.427 53.837 52.037 -1.045 0.000 0.627 112 A CB -1.101 17.609 19.000 -0.483 0.000 0.818 112 A HN 0.286 nan 8.150 nan 0.000 0.445 113 T N 0.182 114.531 114.554 -0.341 0.000 2.620 113 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 113 T C 1.571 176.129 174.700 -0.237 0.000 1.044 113 T CA 1.972 63.951 62.100 -0.203 0.000 1.161 113 T CB -0.490 68.317 68.868 -0.102 0.000 0.862 113 T HN 0.511 nan 8.240 nan 0.000 0.438 114 D N 0.579 120.828 120.400 -0.252 0.000 2.149 114 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 114 D C 2.349 178.489 176.300 -0.267 0.000 0.972 114 D CA 1.036 54.885 54.000 -0.251 0.000 0.835 114 D CB -0.497 40.186 40.800 -0.196 0.000 0.966 114 D HN 0.408 nan 8.370 nan 0.000 0.476 115 A N 1.005 123.601 122.820 -0.375 0.000 1.892 115 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 115 A C 2.090 179.509 177.584 -0.276 0.000 1.188 115 A CA 1.217 53.041 52.037 -0.354 0.000 0.631 115 A CB -0.701 17.875 19.000 -0.706 0.000 0.822 115 A HN 0.148 nan 8.150 nan 0.000 0.447 116 L N -0.465 120.597 121.223 -0.269 0.000 2.046 116 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 116 L C 3.019 179.792 176.870 -0.162 0.000 1.077 116 L CA 1.812 56.589 54.840 -0.106 0.000 0.747 116 L CB -1.408 40.640 42.059 -0.019 0.000 0.896 116 L HN 0.424 nan 8.230 nan 0.000 0.432 117 A N -0.686 122.025 122.820 -0.180 0.000 1.883 117 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 117 A C 2.232 179.768 177.584 -0.079 0.000 1.186 117 A CA 2.137 54.098 52.037 -0.128 0.000 0.624 117 A CB -0.857 17.933 19.000 -0.349 0.000 0.822 117 A HN 0.572 nan 8.150 nan 0.000 0.444 118 N N -1.044 117.570 118.700 -0.143 0.000 2.515 118 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 118 N C 1.015 176.398 175.510 -0.212 0.000 1.109 118 N CA 0.368 53.346 53.050 -0.120 0.000 0.903 118 N CB -0.053 38.373 38.487 -0.102 0.000 0.969 118 N HN 0.313 nan 8.380 nan 0.000 0.450 119 M N -0.495 118.869 119.600 -0.393 0.000 2.595 119 M HA 0.106 4.586 4.480 -0.000 0.000 0.248 119 M C 1.435 177.343 176.300 -0.653 0.000 1.119 119 M CA 0.410 55.283 55.300 -0.711 0.000 1.079 119 M CB -0.588 31.166 32.600 -1.409 0.000 1.472 119 M HN 0.248 nan 8.290 nan 0.000 0.501 120 G N -0.518 108.077 108.800 -0.341 0.000 2.176 120 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 120 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 120 G C 0.613 175.490 174.900 -0.038 0.000 0.979 120 G CA 0.407 45.416 45.100 -0.152 0.000 0.641 120 G HN 0.389 nan 8.290 nan 0.000 0.530 121 Y N 0.313 120.572 120.300 -0.068 0.000 2.274 121 Y HA 0.174 4.723 4.550 -0.000 0.000 0.290 121 Y C 2.734 178.563 175.900 -0.118 0.000 1.145 121 Y CA 1.042 59.089 58.100 -0.089 0.000 1.203 121 Y CB -0.496 37.913 38.460 -0.086 0.000 0.984 121 Y HN 0.390 nan 8.280 nan 0.000 0.533 122 L N -0.380 120.845 121.223 0.003 0.000 2.591 122 L HA 0.007 4.347 4.340 -0.000 0.000 0.228 122 L C 1.155 177.942 176.870 -0.137 0.000 1.133 122 L CA 0.137 54.886 54.840 -0.151 0.000 0.880 122 L CB -0.256 41.558 42.059 -0.410 0.000 1.033 122 L HN 0.016 nan 8.230 nan 0.000 0.450 123 D N 0.420 120.750 120.400 -0.116 0.000 2.149 123 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 123 D C 1.942 178.047 176.300 -0.325 0.000 0.990 123 D CA 1.952 55.858 54.000 -0.156 0.000 0.839 123 D CB 0.117 40.846 40.800 -0.119 0.000 0.948 123 D HN 0.331 nan 8.370 nan 0.000 0.460 124 T N -3.221 111.048 114.554 -0.475 0.000 3.170 124 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 124 T C 0.530 174.626 174.700 -1.007 0.000 0.992 124 T CA -0.605 60.954 62.100 -0.901 0.000 0.909 124 T CB 0.694 69.327 68.868 -0.392 0.000 1.133 124 T HN -0.127 nan 8.240 nan 0.000 0.530 125 R N 0.656 120.788 120.500 -0.614 0.000 2.740 125 R HA 0.663 5.003 4.340 -0.000 0.000 0.282 125 R C -1.034 175.343 176.300 0.129 0.000 0.969 125 R CA -1.063 54.912 56.100 -0.207 0.000 0.918 125 R CB 1.450 31.717 30.300 -0.055 0.000 1.175 125 R HN -0.048 nan 8.270 nan 0.000 0.464 126 K N 1.952 122.521 120.400 0.280 0.000 2.368 126 K HA 0.092 4.412 4.320 -0.000 0.000 0.282 126 K C -0.785 175.951 176.600 0.226 0.000 1.035 126 K CA 0.367 56.844 56.287 0.316 0.000 0.973 126 K CB 0.273 32.898 32.500 0.207 0.000 0.957 126 K HN 0.662 nan 8.250 nan 0.000 0.474 127 H N -1.392 117.727 119.070 0.082 0.000 2.981 127 H HA 0.637 5.193 4.556 -0.000 0.000 0.327 127 H C -0.896 174.322 175.328 -0.183 0.000 1.342 127 H CA -1.110 54.939 56.048 0.002 0.000 1.123 127 H CB 1.695 31.499 29.762 0.069 0.000 1.851 127 H HN 0.459 nan 8.280 nan 0.000 0.531 128 T N -0.170 114.285 114.554 -0.164 0.000 2.804 128 T HA 0.733 5.082 4.350 -0.000 0.000 0.290 128 T C -1.118 173.566 174.700 -0.026 0.000 1.099 128 T CA 0.042 61.876 62.100 -0.444 0.000 1.011 128 T CB 1.185 69.835 68.868 -0.364 0.000 1.291 128 T HN 1.229 nan 8.240 nan 0.000 0.523 129 S N 0.678 116.425 115.700 0.077 0.000 2.672 129 S HA 0.444 4.914 4.470 -0.000 0.000 0.271 129 S C 0.463 175.185 174.600 0.203 0.000 1.171 129 S CA -0.803 57.514 58.200 0.194 0.000 0.817 129 S CB 0.832 64.191 63.200 0.265 0.000 1.150 129 S HN 0.614 nan 8.310 nan 0.000 0.478 130 N N 1.646 120.446 118.700 0.167 0.000 2.058 130 N HA -0.010 4.730 4.740 -0.000 0.000 0.191 130 N C 0.209 175.826 175.510 0.179 0.000 1.037 130 N CA 1.334 54.476 53.050 0.154 0.000 0.848 130 N CB -0.646 37.921 38.487 0.134 0.000 1.021 130 N HN 0.766 nan 8.380 nan 0.000 0.422 131 N N -0.305 118.516 118.700 0.202 0.000 2.425 131 N HA 0.042 4.782 4.740 -0.000 0.000 0.289 131 N C 0.206 175.754 175.510 0.064 0.000 1.074 131 N CA -0.307 52.833 53.050 0.150 0.000 0.905 131 N CB 1.721 40.276 38.487 0.114 0.000 1.586 131 N HN -0.114 nan 8.380 nan 0.000 0.490 132 L N 3.724 124.851 121.223 -0.160 0.000 2.046 132 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 132 L C 1.948 178.716 176.870 -0.170 0.000 1.077 132 L CA 1.925 56.484 54.840 -0.469 0.000 0.747 132 L CB -0.261 41.258 42.059 -0.901 0.000 0.896 132 L HN 0.616 nan 8.230 nan 0.000 0.432 133 E N -1.209 118.956 120.200 -0.059 0.000 2.150 133 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 133 E C 2.085 178.722 176.600 0.063 0.000 0.985 133 E CA 1.290 57.693 56.400 0.005 0.000 0.814 133 E CB -0.498 29.216 29.700 0.022 0.000 0.752 133 E HN 0.634 nan 8.360 nan 0.000 0.466 134 Y N 2.156 122.428 120.300 -0.047 0.000 2.220 134 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 134 Y C 2.328 178.196 175.900 -0.054 0.000 1.129 134 Y CA 1.686 59.767 58.100 -0.032 0.000 1.161 134 Y CB -0.427 38.025 38.460 -0.013 0.000 0.997 134 Y HN -0.071 nan 8.280 nan 0.000 0.522 135 T N 0.687 115.147 114.554 -0.157 0.000 2.635 135 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 135 T C 1.799 176.335 174.700 -0.274 0.000 1.040 135 T CA 2.245 64.161 62.100 -0.306 0.000 1.156 135 T CB -0.224 68.441 68.868 -0.340 0.000 0.863 135 T HN 0.299 nan 8.240 nan 0.000 0.430 136 K N 0.660 120.988 120.400 -0.120 0.000 2.057 136 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 136 K C 2.423 179.009 176.600 -0.023 0.000 1.049 136 K CA 1.066 57.377 56.287 0.040 0.000 0.931 136 K CB -0.252 32.309 32.500 0.102 0.000 0.714 136 K HN 0.259 nan 8.250 nan 0.000 0.440 137 M N 0.971 120.529 119.600 -0.071 0.000 2.067 137 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 137 M C 1.917 178.140 176.300 -0.127 0.000 1.069 137 M CA 1.814 57.072 55.300 -0.071 0.000 1.117 137 M CB -0.071 32.509 32.600 -0.033 0.000 1.334 137 M HN -0.023 nan 8.290 nan 0.000 0.407 138 V N -0.026 119.727 119.914 -0.269 0.000 2.970 138 V HA -0.183 3.937 4.120 -0.000 0.000 0.260 138 V C 0.767 176.754 176.094 -0.178 0.000 1.100 138 V CA 0.674 62.801 62.300 -0.288 0.000 1.122 138 V CB -0.694 30.768 31.823 -0.602 0.000 0.721 138 V HN 0.555 nan 8.190 nan 0.000 0.483 139 C N 1.364 120.578 119.300 -0.144 0.000 2.409 139 C HA 0.393 4.853 4.460 -0.000 0.000 0.297 139 C C -0.907 174.094 174.990 0.017 0.000 1.083 139 C CA -1.032 57.945 59.018 -0.069 0.000 1.515 139 C CB 0.695 28.376 27.740 -0.098 0.000 1.869 139 C HN 0.333 nan 8.230 nan 0.000 0.413 140 P HA -0.102 nan 4.420 nan 0.000 0.217 140 P C 0.715 178.023 177.300 0.014 0.000 1.150 140 P CA 1.531 64.636 63.100 0.008 0.000 0.832 140 P CB 0.056 31.751 31.700 -0.009 0.000 0.787 141 N N -2.335 116.368 118.700 0.004 0.000 2.521 141 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 141 N C 0.107 175.627 175.510 0.016 0.000 1.146 141 N CA -0.211 52.832 53.050 -0.011 0.000 0.893 141 N CB -0.476 37.984 38.487 -0.045 0.000 0.975 141 N HN 0.183 nan 8.380 nan 0.000 0.451 142 Y N 1.730 121.983 120.300 -0.077 0.000 2.393 142 Y HA 0.172 4.722 4.550 -0.000 0.000 0.338 142 Y C 0.234 176.118 175.900 -0.028 0.000 1.029 142 Y CA -0.308 57.751 58.100 -0.070 0.000 1.239 142 Y CB 0.564 38.984 38.460 -0.068 0.000 1.170 142 Y HN -0.193 nan 8.280 nan 0.000 0.515 143 K N 3.943 124.030 120.400 -0.521 0.000 2.706 143 K HA 0.257 4.577 4.320 -0.000 0.000 0.203 143 K C 0.864 177.181 176.600 -0.470 0.000 1.102 143 K CA 0.266 56.286 56.287 -0.444 0.000 1.058 143 K CB 0.753 33.141 32.500 -0.187 0.000 0.779 143 K HN 0.870 nan 8.250 nan 0.000 0.483 144 G N 0.629 108.899 108.800 -0.884 0.000 3.371 144 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.248 144 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.248 144 G C 0.826 175.830 174.900 0.173 0.000 1.161 144 G CA -0.167 44.817 45.100 -0.194 0.000 0.796 144 G HN 0.302 nan 8.290 nan 0.000 0.539 145 E N 0.873 121.013 120.200 -0.101 0.000 2.130 145 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 145 E C 1.973 178.692 176.600 0.199 0.000 0.998 145 E CA 0.911 57.419 56.400 0.179 0.000 0.806 145 E CB 0.078 29.810 29.700 0.053 0.000 0.738 145 E HN 0.138 nan 8.360 nan 0.000 0.459 146 K N -0.307 120.173 120.400 0.133 0.000 2.209 146 K HA -0.139 4.180 4.320 -0.000 0.000 0.204 146 K C 1.495 178.009 176.600 -0.143 0.000 1.048 146 K CA 0.966 57.239 56.287 -0.023 0.000 0.940 146 K CB -0.170 32.258 32.500 -0.120 0.000 0.729 146 K HN 0.261 nan 8.250 nan 0.000 0.451 147 F N -1.002 119.021 119.950 0.122 0.000 2.727 147 F HA 0.077 4.604 4.527 -0.000 0.000 0.302 147 F C 0.771 176.469 175.800 -0.171 0.000 1.097 147 F CA -0.637 57.411 58.000 0.081 0.000 1.330 147 F CB -0.119 39.016 39.000 0.223 0.000 1.084 147 F HN -0.099 nan 8.300 nan 0.000 0.578 148 Y N 2.431 122.639 120.300 -0.153 0.000 2.442 148 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 148 Y C 0.197 175.999 175.900 -0.163 0.000 1.129 148 Y CA -0.345 57.546 58.100 -0.348 0.000 1.365 148 Y CB 0.265 38.695 38.460 -0.050 0.000 1.233 148 Y HN 0.122 nan 8.280 nan 0.000 0.529 149 E N 4.288 124.154 120.200 -0.556 0.000 2.369 149 E HA 0.183 4.533 4.350 -0.000 0.000 0.270 149 E C -0.305 176.063 176.600 -0.387 0.000 0.909 149 E CA -0.849 55.379 56.400 -0.287 0.000 0.775 149 E CB 1.659 31.248 29.700 -0.184 0.000 1.270 149 E HN 0.512 nan 8.360 nan 0.000 0.445 150 L N 1.234 122.400 121.223 -0.095 0.000 2.141 150 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 150 L C 1.301 178.141 176.870 -0.050 0.000 1.094 150 L CA 2.250 57.084 54.840 -0.010 0.000 0.763 150 L CB -1.385 40.707 42.059 0.055 0.000 0.908 150 L HN 0.951 nan 8.230 nan 0.000 0.437 151 G N -0.344 108.414 108.800 -0.069 0.000 2.498 151 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 151 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 151 G C -1.460 173.439 174.900 -0.003 0.000 1.170 151 G CA 0.084 45.155 45.100 -0.049 0.000 0.944 151 G HN 0.201 nan 8.290 nan 0.000 0.567 152 P HA 0.504 nan 4.420 nan 0.000 0.251 152 P C 0.313 177.642 177.300 0.049 0.000 1.223 152 P CA 1.605 64.726 63.100 0.035 0.000 0.796 152 P CB 0.348 32.086 31.700 0.063 0.000 1.068 153 A N 0.108 122.959 122.820 0.053 0.000 2.342 153 A HA 0.622 4.942 4.320 -0.000 0.000 0.323 153 A C -0.843 176.762 177.584 0.035 0.000 1.125 153 A CA -0.565 51.521 52.037 0.082 0.000 0.785 153 A CB 1.757 20.831 19.000 0.124 0.000 1.221 153 A HN -0.087 nan 8.150 nan 0.000 0.463 154 V N 1.278 121.219 119.914 0.045 0.000 2.638 154 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 154 V C -0.046 176.071 176.094 0.038 0.000 1.052 154 V CA -0.416 61.893 62.300 0.015 0.000 0.885 154 V CB 2.121 33.930 31.823 -0.024 0.000 0.999 154 V HN 0.884 nan 8.190 nan 0.000 0.424 155 S N 2.797 118.508 115.700 0.019 0.000 2.552 155 S HA 0.611 5.081 4.470 -0.000 0.000 0.314 155 S C -1.386 173.225 174.600 0.019 0.000 1.099 155 S CA -0.469 57.739 58.200 0.015 0.000 1.070 155 S CB 1.029 64.222 63.200 -0.012 0.000 0.998 155 S HN 0.900 nan 8.310 nan 0.000 0.474 156 D N 3.297 123.713 120.400 0.027 0.000 2.602 156 D HA 0.672 5.312 4.640 -0.000 0.000 0.245 156 D C 0.541 176.851 176.300 0.017 0.000 1.325 156 D CA 0.533 54.552 54.000 0.032 0.000 0.952 156 D CB 1.260 42.096 40.800 0.060 0.000 1.317 156 D HN 0.719 nan 8.370 nan 0.000 0.577 157 A N 4.161 126.986 122.820 0.008 0.000 5.251 157 A HA -0.348 3.972 4.320 -0.000 0.000 0.334 157 A C 1.096 178.673 177.584 -0.012 0.000 1.764 157 A CA 1.839 53.874 52.037 -0.004 0.000 0.708 157 A CB -1.382 17.616 19.000 -0.004 0.000 1.420 157 A HN 0.850 nan 8.150 nan 0.000 0.394 158 N N 0.193 118.884 118.700 -0.016 0.000 2.276 158 N HA 0.405 5.145 4.740 -0.000 0.000 0.212 158 N C -0.337 175.165 175.510 -0.013 0.000 1.127 158 N CA 0.776 53.813 53.050 -0.021 0.000 0.834 158 N CB 0.380 38.850 38.487 -0.028 0.000 1.014 158 N HN 0.824 nan 8.380 nan 0.000 0.491 159 L N 0.531 121.755 121.223 0.001 0.000 2.356 159 L HA 0.553 4.892 4.340 -0.000 0.000 0.277 159 L C -1.377 175.519 176.870 0.044 0.000 0.996 159 L CA -0.849 54.005 54.840 0.023 0.000 0.822 159 L CB 2.128 44.204 42.059 0.028 0.000 1.256 159 L HN -0.157 nan 8.230 nan 0.000 0.413 160 V N 3.617 123.574 119.914 0.072 0.000 2.444 160 V HA 0.728 4.848 4.120 -0.000 0.000 0.294 160 V C -0.218 176.001 176.094 0.208 0.000 1.022 160 V CA -0.278 62.085 62.300 0.106 0.000 0.850 160 V CB 1.983 33.824 31.823 0.030 0.000 0.992 160 V HN 0.886 nan 8.190 nan 0.000 0.426 161 T N 1.713 116.381 114.554 0.189 0.000 2.893 161 T HA 0.956 5.305 4.350 -0.000 0.000 0.291 161 T C -0.483 174.308 174.700 0.152 0.000 1.028 161 T CA -0.525 61.673 62.100 0.164 0.000 0.995 161 T CB 2.312 71.242 68.868 0.104 0.000 1.051 161 T HN 1.187 nan 8.240 nan 0.000 0.470 162 A N 1.420 124.274 122.820 0.057 0.000 2.609 162 A HA 0.882 5.201 4.320 -0.000 0.000 0.291 162 A C 0.012 177.568 177.584 -0.046 0.000 1.096 162 A CA -0.649 51.405 52.037 0.028 0.000 0.684 162 A CB 1.277 20.341 19.000 0.107 0.000 1.282 162 A HN 1.517 nan 8.150 nan 0.000 0.412 163 S N -0.222 115.486 115.700 0.012 0.000 2.617 163 S HA 0.474 4.944 4.470 -0.000 0.000 0.269 163 S C 1.302 175.931 174.600 0.049 0.000 1.292 163 S CA 0.338 58.560 58.200 0.037 0.000 1.010 163 S CB 1.049 64.296 63.200 0.077 0.000 0.944 163 S HN 1.918 nan 8.310 nan 0.000 0.536 164 G N 1.372 110.232 108.800 0.100 0.000 2.432 164 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 164 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 164 G C 1.245 176.372 174.900 0.379 0.000 1.135 164 G CA 0.941 46.164 45.100 0.204 0.000 0.767 164 G HN 1.028 nan 8.290 nan 0.000 0.550 165 I N -2.041 118.679 120.570 0.250 0.000 3.444 165 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 165 I C 1.271 177.504 176.117 0.193 0.000 1.302 165 I CA 0.498 61.920 61.300 0.203 0.000 1.368 165 I CB 0.258 38.316 38.000 0.098 0.000 1.048 165 I HN 0.084 nan 8.210 nan 0.000 0.487 166 A N 2.338 125.280 122.820 0.202 0.000 3.105 166 A HA 0.482 4.802 4.320 -0.000 0.000 0.297 166 A C -1.501 176.241 177.584 0.264 0.000 0.977 166 A CA -0.848 51.307 52.037 0.197 0.000 1.020 166 A CB -0.340 18.750 19.000 0.151 0.000 1.098 166 A HN 0.195 nan 8.150 nan 0.000 0.497 167 P HA -0.137 nan 4.420 nan 0.000 0.225 167 P C 1.331 178.917 177.300 0.477 0.000 1.148 167 P CA 0.620 63.988 63.100 0.447 0.000 0.779 167 P CB 0.311 32.314 31.700 0.505 0.000 0.780 168 L N 0.425 121.817 121.223 0.283 0.000 2.102 168 L HA 0.022 4.362 4.340 -0.000 0.000 0.202 168 L C 2.154 179.167 176.870 0.237 0.000 1.076 168 L CA 1.907 56.767 54.840 0.033 0.000 0.761 168 L CB -1.193 40.751 42.059 -0.192 0.000 0.921 168 L HN -0.267 nan 8.230 nan 0.000 0.444 169 E N -0.615 119.743 120.200 0.264 0.000 2.110 169 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 169 E C 1.906 178.619 176.600 0.188 0.000 0.988 169 E CA 1.709 58.216 56.400 0.177 0.000 0.804 169 E CB -0.558 29.233 29.700 0.151 0.000 0.745 169 E HN 0.531 nan 8.360 nan 0.000 0.458 170 F N 0.894 120.907 119.950 0.105 0.000 2.134 170 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 170 F C 2.057 177.918 175.800 0.102 0.000 1.097 170 F CA 1.454 59.511 58.000 0.095 0.000 1.264 170 F CB -0.462 38.611 39.000 0.122 0.000 1.001 170 F HN 0.020 nan 8.300 nan 0.000 0.479 171 A N 1.035 123.932 122.820 0.127 0.000 1.873 171 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 171 A C 2.380 179.940 177.584 -0.039 0.000 1.186 171 A CA 1.600 53.664 52.037 0.044 0.000 0.616 171 A CB -0.943 18.283 19.000 0.377 0.000 0.823 171 A HN 0.519 nan 8.150 nan 0.000 0.442 172 M N -0.213 119.460 119.600 0.122 0.000 2.073 172 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 172 M C 1.743 177.959 176.300 -0.141 0.000 1.070 172 M CA 2.071 57.391 55.300 0.034 0.000 1.103 172 M CB -0.833 31.756 32.600 -0.018 0.000 1.321 172 M HN 0.407 nan 8.290 nan 0.000 0.405 173 E N -0.208 119.915 120.200 -0.129 0.000 2.106 173 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 173 E C 2.164 178.648 176.600 -0.193 0.000 0.984 173 E CA 1.255 57.571 56.400 -0.139 0.000 0.806 173 E CB -0.499 29.155 29.700 -0.077 0.000 0.750 173 E HN 0.462 nan 8.360 nan 0.000 0.458 174 V N 1.390 121.135 119.914 -0.281 0.000 2.307 174 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 174 V C 2.430 178.352 176.094 -0.286 0.000 1.045 174 V CA 1.097 63.218 62.300 -0.298 0.000 1.024 174 V CB -0.493 31.086 31.823 -0.407 0.000 0.651 174 V HN 0.164 nan 8.190 nan 0.000 0.449 175 L N 0.350 121.356 121.223 -0.362 0.000 2.013 175 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 175 L C 2.432 179.059 176.870 -0.404 0.000 1.073 175 L CA 2.021 56.564 54.840 -0.495 0.000 0.753 175 L CB -1.322 40.254 42.059 -0.806 0.000 0.890 175 L HN 0.390 nan 8.230 nan 0.000 0.432 176 K N -0.112 120.098 120.400 -0.317 0.000 2.063 176 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 176 K C 2.230 178.721 176.600 -0.182 0.000 1.048 176 K CA 1.961 58.112 56.287 -0.227 0.000 0.928 176 K CB 0.035 32.434 32.500 -0.169 0.000 0.713 176 K HN 0.131 nan 8.250 nan 0.000 0.442 177 K N 1.558 121.856 120.400 -0.171 0.000 1.984 177 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 177 K C 2.035 178.554 176.600 -0.134 0.000 1.046 177 K CA 1.862 58.071 56.287 -0.130 0.000 0.934 177 K CB -0.428 32.004 32.500 -0.114 0.000 0.717 177 K HN 0.414 nan 8.250 nan 0.000 0.438 178 I N -1.901 118.571 120.570 -0.163 0.000 2.916 178 I HA 0.038 4.208 4.170 -0.000 0.000 0.267 178 I C -0.067 175.938 176.117 -0.187 0.000 1.263 178 I CA 1.205 62.408 61.300 -0.161 0.000 1.471 178 I CB -0.422 37.480 38.000 -0.163 0.000 1.089 178 I HN 0.320 nan 8.210 nan 0.000 0.468 179 D N -0.383 119.893 120.400 -0.207 0.000 2.947 179 D HA -0.168 4.472 4.640 -0.000 0.000 0.224 179 D C 0.821 176.988 176.300 -0.221 0.000 1.132 179 D CA 0.749 54.641 54.000 -0.180 0.000 0.801 179 D CB -1.297 39.428 40.800 -0.125 0.000 1.097 179 D HN 0.237 nan 8.370 nan 0.000 0.431 180 V N -0.107 119.605 119.914 -0.336 0.000 3.506 180 V HA 0.218 4.338 4.120 -0.000 0.000 0.263 180 V C 0.408 176.330 176.094 -0.286 0.000 1.203 180 V CA 0.706 62.672 62.300 -0.557 0.000 1.133 180 V CB -0.129 31.133 31.823 -0.936 0.000 0.802 180 V HN 0.196 nan 8.190 nan 0.000 0.459 181 F N 0.431 120.163 119.950 -0.363 0.000 2.556 181 F HA 0.514 5.041 4.527 -0.000 0.000 0.327 181 F C 0.905 176.614 175.800 -0.151 0.000 1.059 181 F CA -1.445 56.437 58.000 -0.196 0.000 0.953 181 F CB 1.273 40.175 39.000 -0.163 0.000 1.227 181 F HN -0.061 nan 8.300 nan 0.000 0.478 182 T N -0.205 114.395 114.554 0.077 0.000 2.802 182 T HA 0.148 4.498 4.350 -0.000 0.000 0.305 182 T C 1.099 175.801 174.700 0.003 0.000 1.053 182 T CA -0.543 61.567 62.100 0.017 0.000 1.058 182 T CB 0.630 69.497 68.868 -0.001 0.000 0.988 182 T HN 0.386 nan 8.240 nan 0.000 0.539 183 L N 0.900 122.087 121.223 -0.060 0.000 2.131 183 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 183 L C 2.234 178.986 176.870 -0.196 0.000 1.092 183 L CA 1.590 56.314 54.840 -0.193 0.000 0.759 183 L CB -1.379 40.604 42.059 -0.127 0.000 0.903 183 L HN 0.754 nan 8.230 nan 0.000 0.435 184 D N -0.625 119.764 120.400 -0.018 0.000 2.084 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 184 D C 2.187 178.539 176.300 0.086 0.000 0.990 184 D CA 1.568 55.609 54.000 0.068 0.000 0.826 184 D CB -0.019 40.817 40.800 0.060 0.000 0.971 184 D HN 0.319 nan 8.370 nan 0.000 0.453 185 A N 0.539 123.392 122.820 0.054 0.000 1.940 185 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 185 A C 2.192 179.937 177.584 0.268 0.000 1.176 185 A CA 1.065 53.136 52.037 0.057 0.000 0.631 185 A CB -0.675 18.259 19.000 -0.110 0.000 0.814 185 A HN 0.250 nan 8.150 nan 0.000 0.446 186 L N -0.975 120.418 121.223 0.284 0.000 2.005 186 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 186 L C 2.429 179.504 176.870 0.341 0.000 1.072 186 L CA 2.141 57.179 54.840 0.330 0.000 0.744 186 L CB -0.655 41.394 42.059 -0.017 0.000 0.895 186 L HN 0.494 nan 8.230 nan 0.000 0.433 187 H N -0.743 118.472 119.070 0.243 0.000 2.353 187 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 187 H C 2.442 177.876 175.328 0.176 0.000 1.090 187 H CA 1.562 57.730 56.048 0.199 0.000 1.327 187 H CB -0.764 29.078 29.762 0.135 0.000 1.383 187 H HN 0.538 nan 8.280 nan 0.000 0.508 188 S N -0.469 115.419 115.700 0.314 0.000 2.461 188 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 188 S C 2.083 176.794 174.600 0.185 0.000 1.005 188 S CA 0.555 58.896 58.200 0.235 0.000 0.942 188 S CB -0.558 62.806 63.200 0.272 0.000 0.776 188 S HN 0.561 nan 8.310 nan 0.000 0.514 189 W N 1.695 123.055 121.300 0.100 0.000 2.358 189 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 189 W C 2.111 178.687 176.519 0.096 0.000 1.208 189 W CA 1.235 58.648 57.345 0.115 0.000 1.274 189 W CB -0.625 29.015 29.460 0.299 0.000 1.138 189 W HN 0.331 nan 8.180 nan 0.000 0.515 190 Y N 1.906 122.223 120.300 0.027 0.000 2.133 190 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 190 Y C 2.291 177.977 175.900 -0.357 0.000 1.134 190 Y CA 2.534 60.498 58.100 -0.227 0.000 1.133 190 Y CB -1.100 37.395 38.460 0.059 0.000 0.987 190 Y HN -0.116 nan 8.280 nan 0.000 0.502 191 N N 0.594 119.009 118.700 -0.475 0.000 2.149 191 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 191 N C 1.883 176.967 175.510 -0.710 0.000 1.019 191 N CA 1.523 54.081 53.050 -0.820 0.000 0.857 191 N CB -0.725 36.942 38.487 -1.366 0.000 0.997 191 N HN 0.434 nan 8.380 nan 0.000 0.426 192 L N 1.851 122.824 121.223 -0.416 0.000 2.017 192 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 192 L C 1.628 178.395 176.870 -0.173 0.000 1.073 192 L CA 1.685 56.456 54.840 -0.116 0.000 0.745 192 L CB -0.746 41.329 42.059 0.027 0.000 0.894 192 L HN 0.120 nan 8.230 nan 0.000 0.432 193 N N -0.363 118.105 118.700 -0.385 0.000 2.244 193 N HA -0.202 4.537 4.740 -0.000 0.000 0.183 193 N C 1.774 177.048 175.510 -0.393 0.000 1.016 193 N CA 1.155 53.991 53.050 -0.358 0.000 0.866 193 N CB -0.013 38.053 38.487 -0.702 0.000 0.980 193 N HN 0.277 nan 8.380 nan 0.000 0.430 194 K N 0.325 120.354 120.400 -0.618 0.000 2.167 194 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 194 K C 1.627 177.857 176.600 -0.617 0.000 1.052 194 K CA 1.126 57.035 56.287 -0.631 0.000 0.956 194 K CB 0.063 32.054 32.500 -0.848 0.000 0.735 194 K HN -0.079 nan 8.250 nan 0.000 0.451 195 T N -1.390 112.823 114.554 -0.569 0.000 2.989 195 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 195 T C -0.657 173.889 174.700 -0.257 0.000 0.981 195 T CA 0.078 61.958 62.100 -0.366 0.000 0.980 195 T CB 0.128 68.861 68.868 -0.224 0.000 1.133 195 T HN 0.293 nan 8.240 nan 0.000 0.489 196 H N 0.594 119.638 119.070 -0.042 0.000 3.211 196 H HA -0.103 4.453 4.556 -0.000 0.000 0.240 196 H C 0.090 175.449 175.328 0.053 0.000 1.148 196 H CA 0.647 56.691 56.048 -0.007 0.000 1.160 196 H CB -1.889 27.859 29.762 -0.024 0.000 1.232 196 H HN 0.392 nan 8.280 nan 0.000 0.321 197 K N 1.717 122.257 120.400 0.234 0.000 2.339 197 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 197 K C -1.494 175.217 176.600 0.186 0.000 1.050 197 K CA -1.347 55.057 56.287 0.196 0.000 0.956 197 K CB 1.001 33.622 32.500 0.202 0.000 0.990 197 K HN -0.040 nan 8.250 nan 0.000 0.475 198 P HA -0.240 nan 4.420 nan 0.000 0.218 198 P C 0.702 178.109 177.300 0.178 0.000 1.149 198 P CA 1.116 64.272 63.100 0.093 0.000 0.817 198 P CB 0.152 31.930 31.700 0.130 0.000 0.785 199 E N -0.693 119.582 120.200 0.127 0.000 2.147 199 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 199 E C 1.591 178.203 176.600 0.020 0.000 1.005 199 E CA 1.548 57.993 56.400 0.076 0.000 0.810 199 E CB -1.506 28.064 29.700 -0.216 0.000 0.736 199 E HN 0.336 nan 8.360 nan 0.000 0.460 200 Y N -0.083 120.301 120.300 0.140 0.000 2.314 200 Y HA -0.045 4.504 4.550 -0.000 0.000 0.293 200 Y C 2.161 178.094 175.900 0.055 0.000 1.129 200 Y CA 0.655 58.807 58.100 0.088 0.000 1.201 200 Y CB -0.645 37.847 38.460 0.053 0.000 0.999 200 Y HN 0.066 nan 8.280 nan 0.000 0.541 201 F N -0.246 119.699 119.950 -0.009 0.000 2.075 201 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 201 F C 1.837 177.512 175.800 -0.208 0.000 1.113 201 F CA 1.328 59.216 58.000 -0.186 0.000 1.218 201 F CB -0.787 37.979 39.000 -0.391 0.000 0.984 201 F HN -0.057 nan 8.300 nan 0.000 0.472 202 F N 1.078 121.048 119.950 0.033 0.000 2.126 202 F HA -0.245 4.281 4.527 -0.000 0.000 0.299 202 F C 2.591 178.329 175.800 -0.104 0.000 1.096 202 F CA 1.877 59.842 58.000 -0.059 0.000 1.255 202 F CB -1.416 37.613 39.000 0.049 0.000 0.997 202 F HN 0.077 nan 8.300 nan 0.000 0.479 203 Q N -0.396 119.474 119.800 0.117 0.000 2.084 203 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 203 Q C 2.261 178.249 176.000 -0.020 0.000 0.978 203 Q CA 1.576 57.419 55.803 0.067 0.000 0.844 203 Q CB -0.530 28.284 28.738 0.127 0.000 0.898 203 Q HN 0.388 nan 8.270 nan 0.000 0.426 204 L N -0.026 121.137 121.223 -0.100 0.000 2.056 204 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 204 L C 2.028 178.715 176.870 -0.304 0.000 1.078 204 L CA 1.576 56.289 54.840 -0.211 0.000 0.749 204 L CB -0.274 41.616 42.059 -0.281 0.000 0.901 204 L HN 0.231 nan 8.230 nan 0.000 0.433 205 M N -0.500 118.856 119.600 -0.406 0.000 2.267 205 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 205 M C 1.459 177.669 176.300 -0.149 0.000 1.063 205 M CA 1.277 56.380 55.300 -0.329 0.000 1.090 205 M CB -1.251 31.092 32.600 -0.429 0.000 1.392 205 M HN 0.416 nan 8.290 nan 0.000 0.422 206 N N -0.879 117.760 118.700 -0.101 0.000 2.236 206 N HA 0.108 4.848 4.740 -0.000 0.000 0.196 206 N C 1.001 176.490 175.510 -0.034 0.000 1.114 206 N CA 0.209 53.234 53.050 -0.042 0.000 0.859 206 N CB 0.651 39.134 38.487 -0.007 0.000 0.982 206 N HN 0.193 nan 8.380 nan 0.000 0.493 207 S N 0.539 116.205 115.700 -0.056 0.000 2.497 207 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 207 S C 1.029 175.594 174.600 -0.058 0.000 1.037 207 S CA -0.378 57.798 58.200 -0.040 0.000 0.920 207 S CB 0.661 63.845 63.200 -0.028 0.000 0.800 207 S HN 0.329 nan 8.310 nan 0.000 0.505 208 I N 0.871 121.385 120.570 -0.093 0.000 2.696 208 I HA 0.409 4.578 4.170 -0.000 0.000 0.284 208 I C 0.384 176.478 176.117 -0.037 0.000 1.129 208 I CA -0.368 60.879 61.300 -0.089 0.000 1.410 208 I CB 0.007 37.957 38.000 -0.083 0.000 1.399 208 I HN 0.129 nan 8.210 nan 0.000 0.579 209 N N 2.064 120.753 118.700 -0.019 0.000 2.780 209 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 209 N C -1.117 174.393 175.510 0.001 0.000 1.102 209 N CA 1.040 54.091 53.050 0.003 0.000 0.697 209 N CB -0.431 38.057 38.487 0.003 0.000 1.028 209 N HN 0.804 nan 8.380 nan 0.000 0.554 210 K N 0.000 120.398 120.400 -0.003 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 210 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543