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 3hgo_1_A DATA FIRST_RESID 7 DATA SEQUENCE DGNNPLFSPY KMGKFNLSHR VVLAPMTRCR ALNNIPQAAL GEYYEQRATA DATA SEQUENCE GGFLITEGTM ISPTSAGYPH VPGIFTKEQV REWKKIVDVV HAKGAVIFCQ DATA SEQUENCE LWHVGRASHE VYQPAGAAPI SSTEKPISNR WRILMPDGTH GIYPKPRAIG DATA SEQUENCE TYEISQVVED YRRSALNAIE AGFDGIEIHG AHGYLIDQFL KDGINDRTDE DATA SEQUENCE YGGSLANRCK FITQVVQAVV SAIGADRVGV RVSPAIDYLD AMDSNPLSLG DATA SEQUENCE LAVVERLNKI QLHSGSKLAY LHVTQPRXXX XXXXXXXXLG SEEEEARLMR DATA SEQUENCE TLRNAYQGTF ICSGGYTREL GIEAVAQGDA DLVSYGRLFI SNPDLVMRIK DATA SEQUENCE LNAPLNKYNR KTFYTQDPVV GYTDYPFL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.331 176.300 0.052 0.000 2.045 7 D CA 0.000 54.027 54.000 0.045 0.000 0.868 7 D CB 0.000 40.822 40.800 0.037 0.000 0.688 8 G N -0.681 108.147 108.800 0.047 0.000 3.044 8 G HA2 0.382 4.412 3.960 0.116 0.000 0.223 8 G HA3 0.382 4.412 3.960 0.116 0.000 0.223 8 G C 1.173 176.104 174.900 0.051 0.000 1.123 8 G CA 1.691 46.821 45.100 0.049 0.000 0.765 8 G HN 1.105 nan 8.290 nan 0.000 0.546 9 N N 1.440 120.170 118.700 0.051 0.000 2.530 9 N HA 0.092 4.902 4.740 0.116 0.000 0.216 9 N C 0.828 176.387 175.510 0.081 0.000 1.315 9 N CA 0.326 53.405 53.050 0.050 0.000 0.858 9 N CB -0.685 37.828 38.487 0.043 0.000 1.138 9 N HN 0.229 nan 8.380 nan 0.000 0.473 10 N N -0.309 118.452 118.700 0.102 0.000 2.527 10 N HA -0.109 4.701 4.740 0.116 0.000 0.293 10 N C -1.867 173.759 175.510 0.193 0.000 1.283 10 N CA 0.671 53.824 53.050 0.173 0.000 0.702 10 N CB 0.166 38.803 38.487 0.249 0.000 0.937 10 N HN 0.413 nan 8.380 nan 0.000 0.536 11 P HA -0.061 nan 4.420 nan 0.000 0.242 11 P C 1.583 178.930 177.300 0.077 0.000 1.197 11 P CA 0.404 63.565 63.100 0.102 0.000 0.765 11 P CB 0.237 31.980 31.700 0.073 0.000 0.936 12 L N -2.012 119.254 121.223 0.071 0.000 2.465 12 L HA 0.031 4.441 4.340 0.116 0.000 0.224 12 L C 1.200 177.869 176.870 -0.335 0.000 1.145 12 L CA 0.914 55.682 54.840 -0.120 0.000 0.834 12 L CB -0.566 41.389 42.059 -0.172 0.000 0.944 12 L HN -0.117 nan 8.230 nan 0.000 0.451 13 F N -0.714 119.282 119.950 0.076 0.000 2.850 13 F HA 0.146 4.742 4.527 0.115 0.000 0.306 13 F C 1.063 176.918 175.800 0.091 0.000 1.162 13 F CA -0.645 57.413 58.000 0.097 0.000 1.327 13 F CB 0.180 39.215 39.000 0.058 0.000 0.953 13 F HN -0.102 nan 8.300 nan 0.000 0.507 14 S N -0.562 115.233 115.700 0.159 0.000 2.525 14 S HA 0.643 5.183 4.470 0.116 0.000 0.290 14 S C -2.761 171.909 174.600 0.118 0.000 1.152 14 S CA -1.798 56.482 58.200 0.133 0.000 1.072 14 S CB 1.771 65.037 63.200 0.110 0.000 1.027 14 S HN -0.150 nan 8.310 nan 0.000 0.500 15 P HA 0.234 nan 4.420 nan 0.000 0.269 15 P C -1.350 176.029 177.300 0.132 0.000 1.217 15 P CA -0.007 63.147 63.100 0.091 0.000 0.783 15 P CB 0.103 31.837 31.700 0.057 0.000 0.898 16 Y N 0.111 120.395 120.300 -0.027 0.000 2.442 16 Y HA 0.354 4.966 4.550 0.102 0.000 0.330 16 Y C -0.650 175.228 175.900 -0.036 0.000 1.100 16 Y CA -1.071 57.009 58.100 -0.033 0.000 1.034 16 Y CB 1.790 40.218 38.460 -0.053 0.000 1.285 16 Y HN 0.112 nan 8.280 nan 0.000 0.440 17 K N 7.031 126.949 120.400 -0.802 0.000 2.263 17 K HA 0.342 4.732 4.320 0.116 0.000 0.282 17 K C -0.686 175.611 176.600 -0.505 0.000 1.089 17 K CA -0.473 55.515 56.287 -0.498 0.000 0.907 17 K CB 0.477 32.754 32.500 -0.371 0.000 1.148 17 K HN 0.868 nan 8.250 nan 0.000 0.470 18 M N 5.753 125.308 119.600 -0.074 0.000 3.028 18 M HA 0.171 4.721 4.480 0.116 0.000 0.296 18 M C 0.284 176.651 176.300 0.113 0.000 1.314 18 M CA 0.372 55.749 55.300 0.128 0.000 1.383 18 M CB -0.109 32.568 32.600 0.128 0.000 1.128 18 M HN 0.982 nan 8.290 nan 0.000 0.544 19 G N 3.525 112.331 108.800 0.009 0.000 2.536 19 G HA2 -0.366 3.664 3.960 0.116 0.000 0.280 19 G HA3 -0.366 3.664 3.960 0.116 0.000 0.280 19 G C 0.253 175.056 174.900 -0.162 0.000 1.152 19 G CA 0.444 45.516 45.100 -0.047 0.000 0.970 19 G HN 0.812 nan 8.290 nan 0.000 0.549 20 K N 0.312 120.500 120.400 -0.352 0.000 2.487 20 K HA 0.353 4.743 4.320 0.116 0.000 0.192 20 K C 0.161 176.479 176.600 -0.469 0.000 1.027 20 K CA 0.251 56.280 56.287 -0.430 0.000 1.054 20 K CB 0.058 32.258 32.500 -0.500 0.000 0.824 20 K HN 0.296 nan 8.250 nan 0.000 0.510 21 F N 2.065 121.991 119.950 -0.039 0.000 2.385 21 F HA 0.252 4.794 4.527 0.026 0.000 0.360 21 F C 0.710 176.462 175.800 -0.080 0.000 1.122 21 F CA -0.810 57.156 58.000 -0.055 0.000 1.090 21 F CB 0.894 39.840 39.000 -0.090 0.000 1.150 21 F HN 0.106 nan 8.300 nan 0.000 0.472 22 N N 5.811 124.570 118.700 0.098 0.000 2.469 22 N HA 0.571 5.380 4.740 0.116 0.000 0.239 22 N C -0.681 174.850 175.510 0.035 0.000 1.053 22 N CA -0.542 52.525 53.050 0.029 0.000 0.937 22 N CB 0.378 38.869 38.487 0.007 0.000 1.163 22 N HN 0.582 nan 8.380 nan 0.000 0.509 23 L N 0.971 122.204 121.223 0.017 0.000 2.334 23 L HA 0.365 4.774 4.340 0.116 0.000 0.277 23 L C 1.483 178.339 176.870 -0.023 0.000 1.075 23 L CA -0.706 54.115 54.840 -0.033 0.000 0.804 23 L CB 1.824 43.841 42.059 -0.071 0.000 1.174 23 L HN 0.683 nan 8.230 nan 0.000 0.438 24 S N -0.481 115.187 115.700 -0.053 0.000 2.503 24 S HA 0.054 4.594 4.470 0.116 0.000 0.217 24 S C 0.170 174.824 174.600 0.090 0.000 0.999 24 S CA -0.032 58.194 58.200 0.043 0.000 0.914 24 S CB -0.268 62.998 63.200 0.111 0.000 0.782 24 S HN 0.857 nan 8.310 nan 0.000 0.520 25 H N -1.010 118.065 119.070 0.010 0.000 2.990 25 H HA 0.698 5.340 4.556 0.144 0.000 0.343 25 H C -0.216 175.016 175.328 -0.160 0.000 1.270 25 H CA -1.255 54.711 56.048 -0.138 0.000 1.118 25 H CB 0.711 30.299 29.762 -0.291 0.000 1.861 25 H HN -0.146 nan 8.280 nan 0.000 0.544 26 R N 0.498 120.958 120.500 -0.067 0.000 2.432 26 R HA 0.310 4.720 4.340 0.116 0.000 0.260 26 R C -0.504 175.798 176.300 0.004 0.000 0.935 26 R CA -0.111 55.934 56.100 -0.093 0.000 1.080 26 R CB 0.740 30.951 30.300 -0.148 0.000 1.155 26 R HN 0.288 nan 8.270 nan 0.000 0.531 27 V N 1.955 121.990 119.914 0.203 0.000 2.427 27 V HA 0.143 4.332 4.120 0.116 0.000 0.268 27 V C 0.105 176.364 176.094 0.276 0.000 1.046 27 V CA -0.230 62.165 62.300 0.159 0.000 0.970 27 V CB 1.337 33.089 31.823 -0.120 0.000 1.001 27 V HN -0.106 nan 8.190 nan 0.000 0.476 28 V N 6.110 126.152 119.914 0.213 0.000 2.628 28 V HA 0.426 4.616 4.120 0.116 0.000 0.306 28 V C -0.228 175.955 176.094 0.149 0.000 1.045 28 V CA -0.857 61.488 62.300 0.074 0.000 0.905 28 V CB 1.970 33.699 31.823 -0.158 0.000 0.997 28 V HN 0.696 nan 8.190 nan 0.000 0.436 29 L N 4.649 125.797 121.223 -0.125 0.000 2.315 29 L HA 0.711 5.121 4.340 0.116 0.000 0.283 29 L C 0.532 177.250 176.870 -0.253 0.000 1.089 29 L CA 0.255 54.894 54.840 -0.335 0.000 0.833 29 L CB 0.398 41.960 42.059 -0.829 0.000 1.170 29 L HN 0.805 nan 8.230 nan 0.000 0.442 30 A N 7.745 130.513 122.820 -0.086 0.000 2.351 30 A HA 0.606 4.995 4.320 0.116 0.000 0.257 30 A C -2.346 175.175 177.584 -0.105 0.000 1.087 30 A CA -1.215 50.779 52.037 -0.072 0.000 0.798 30 A CB -0.519 18.474 19.000 -0.012 0.000 1.033 30 A HN 0.698 nan 8.150 nan 0.000 0.488 31 P HA 0.215 nan 4.420 nan 0.000 0.271 31 P C -0.951 176.280 177.300 -0.114 0.000 1.220 31 P CA 0.609 63.639 63.100 -0.116 0.000 0.768 31 P CB 0.492 32.085 31.700 -0.179 0.000 0.848 32 M N 1.910 121.476 119.600 -0.056 0.000 2.224 32 M HA 0.184 4.734 4.480 0.116 0.000 0.281 32 M C -0.177 176.094 176.300 -0.049 0.000 1.025 32 M CA -0.315 54.934 55.300 -0.086 0.000 0.954 32 M CB 2.359 34.897 32.600 -0.102 0.000 1.639 32 M HN 0.112 nan 8.290 nan 0.000 0.461 33 T N 3.548 118.048 114.554 -0.090 0.000 2.853 33 T HA 0.218 4.638 4.350 0.116 0.000 0.298 33 T C 0.967 175.719 174.700 0.087 0.000 0.978 33 T CA -0.076 62.022 62.100 -0.004 0.000 1.152 33 T CB 0.497 69.286 68.868 -0.132 0.000 0.914 33 T HN 0.515 nan 8.240 nan 0.000 0.539 34 R N 0.924 121.469 120.500 0.075 0.000 2.469 34 R HA 0.223 4.633 4.340 0.116 0.000 0.250 34 R C 0.832 177.163 176.300 0.052 0.000 0.909 34 R CA -0.209 55.895 56.100 0.007 0.000 1.050 34 R CB -0.945 29.310 30.300 -0.075 0.000 1.256 34 R HN 0.832 nan 8.270 nan 0.000 0.550 35 C N 1.533 120.907 119.300 0.123 0.000 4.454 35 C HA -0.121 4.409 4.460 0.116 0.000 0.298 35 C C 1.157 176.154 174.990 0.012 0.000 1.384 35 C CA 0.641 59.753 59.018 0.156 0.000 2.002 35 C CB -1.923 25.996 27.740 0.299 0.000 1.249 35 C HN 0.389 nan 8.230 nan 0.000 0.783 36 R N 0.283 120.678 120.500 -0.175 0.000 2.362 36 R HA 0.418 4.828 4.340 0.116 0.000 0.227 36 R C 1.139 177.327 176.300 -0.186 0.000 0.905 36 R CA 0.864 56.773 56.100 -0.318 0.000 1.067 36 R CB 0.232 30.061 30.300 -0.785 0.000 1.078 36 R HN 0.618 nan 8.270 nan 0.000 0.516 37 A N 1.509 124.289 122.820 -0.067 0.000 3.091 37 A HA 0.224 4.614 4.320 0.116 0.000 0.264 37 A C -0.177 177.410 177.584 0.005 0.000 1.673 37 A CA -0.420 51.584 52.037 -0.054 0.000 1.362 37 A CB -0.811 18.174 19.000 -0.024 0.000 1.137 37 A HN 0.223 nan 8.150 nan 0.000 0.617 38 L N 1.098 122.270 121.223 -0.086 0.000 2.706 38 L HA -0.135 4.275 4.340 0.116 0.000 0.282 38 L C 0.397 177.287 176.870 0.033 0.000 1.219 38 L CA 0.230 54.981 54.840 -0.149 0.000 0.935 38 L CB -0.462 41.455 42.059 -0.237 0.000 1.204 38 L HN 0.727 nan 8.230 nan 0.000 0.491 39 N N 2.333 121.199 118.700 0.276 0.000 2.725 39 N HA -0.251 4.558 4.740 0.116 0.000 0.249 39 N C 0.111 175.684 175.510 0.104 0.000 1.103 39 N CA 1.233 54.398 53.050 0.192 0.000 0.707 39 N CB -1.559 36.979 38.487 0.084 0.000 1.043 39 N HN 0.881 nan 8.380 nan 0.000 0.553 40 N N -1.736 117.035 118.700 0.119 0.000 2.725 40 N HA -0.229 4.581 4.740 0.116 0.000 0.249 40 N C -1.023 174.470 175.510 -0.028 0.000 1.103 40 N CA 1.219 54.308 53.050 0.065 0.000 0.707 40 N CB -0.923 37.623 38.487 0.098 0.000 1.043 40 N HN 0.591 nan 8.380 nan 0.000 0.553 41 I N -0.335 120.196 120.570 -0.065 0.000 2.410 41 I HA 0.349 4.588 4.170 0.116 0.000 0.286 41 I C -2.300 173.686 176.117 -0.218 0.000 1.009 41 I CA -2.200 59.014 61.300 -0.144 0.000 1.111 41 I CB 1.895 39.832 38.000 -0.106 0.000 1.262 41 I HN -0.279 nan 8.210 nan 0.000 0.443 42 P HA -0.001 nan 4.420 nan 0.000 0.264 42 P C -0.905 176.227 177.300 -0.280 0.000 1.183 42 P CA 0.082 62.874 63.100 -0.513 0.000 0.763 42 P CB 0.437 31.516 31.700 -1.035 0.000 0.807 43 Q N 1.708 121.393 119.800 -0.191 0.000 2.306 43 Q HA 0.446 4.856 4.340 0.116 0.000 0.269 43 Q C 1.255 177.224 176.000 -0.051 0.000 1.053 43 Q CA -0.803 54.935 55.803 -0.108 0.000 0.879 43 Q CB 1.185 29.866 28.738 -0.096 0.000 1.344 43 Q HN 0.369 nan 8.270 nan 0.000 0.464 44 A N 0.740 123.549 122.820 -0.020 0.000 1.978 44 A HA -0.159 4.231 4.320 0.116 0.000 0.220 44 A C 1.925 179.551 177.584 0.070 0.000 1.170 44 A CA 2.145 54.195 52.037 0.022 0.000 0.636 44 A CB -0.694 18.317 19.000 0.019 0.000 0.810 44 A HN 0.771 nan 8.150 nan 0.000 0.448 45 A N -0.602 122.266 122.820 0.079 0.000 1.933 45 A HA -0.023 4.366 4.320 0.116 0.000 0.218 45 A C 1.960 179.719 177.584 0.292 0.000 1.175 45 A CA 1.634 53.781 52.037 0.183 0.000 0.628 45 A CB -0.488 18.607 19.000 0.158 0.000 0.814 45 A HN 0.409 nan 8.150 nan 0.000 0.444 46 L N -0.129 121.221 121.223 0.211 0.000 2.131 46 L HA -0.086 4.324 4.340 0.116 0.000 0.210 46 L C 2.693 179.737 176.870 0.289 0.000 1.092 46 L CA 1.777 56.764 54.840 0.245 0.000 0.759 46 L CB -1.014 41.153 42.059 0.179 0.000 0.903 46 L HN 0.406 nan 8.230 nan 0.000 0.435 47 G N -1.172 107.761 108.800 0.222 0.000 2.418 47 G HA2 -0.313 3.717 3.960 0.116 0.000 0.217 47 G HA3 -0.313 3.717 3.960 0.116 0.000 0.217 47 G C 1.542 176.549 174.900 0.179 0.000 1.158 47 G CA 0.874 46.100 45.100 0.211 0.000 0.771 47 G HN 0.433 nan 8.290 nan 0.000 0.545 48 E N -0.456 119.833 120.200 0.148 0.000 2.031 48 E HA -0.220 4.199 4.350 0.116 0.000 0.193 48 E C 2.067 178.723 176.600 0.093 0.000 0.994 48 E CA 1.260 57.733 56.400 0.121 0.000 0.800 48 E CB -0.528 29.246 29.700 0.123 0.000 0.752 48 E HN 0.454 nan 8.360 nan 0.000 0.447 49 Y N -0.109 120.097 120.300 -0.157 0.000 2.030 49 Y HA -0.347 4.276 4.550 0.121 0.000 0.274 49 Y C 1.939 177.686 175.900 -0.254 0.000 1.153 49 Y CA 2.382 60.238 58.100 -0.406 0.000 1.115 49 Y CB -0.783 37.119 38.460 -0.930 0.000 0.969 49 Y HN 0.176 nan 8.280 nan 0.000 0.488 50 Y N 0.742 121.001 120.300 -0.069 0.000 2.145 50 Y HA -0.212 4.412 4.550 0.123 0.000 0.286 50 Y C 2.759 178.586 175.900 -0.121 0.000 1.145 50 Y CA 1.752 59.744 58.100 -0.180 0.000 1.148 50 Y CB -1.077 37.394 38.460 0.019 0.000 0.981 50 Y HN 0.341 nan 8.280 nan 0.000 0.507 51 E N 0.223 120.507 120.200 0.139 0.000 2.097 51 E HA -0.311 4.109 4.350 0.116 0.000 0.196 51 E C 2.033 178.687 176.600 0.091 0.000 1.000 51 E CA 1.590 58.052 56.400 0.103 0.000 0.804 51 E CB -0.140 29.623 29.700 0.104 0.000 0.740 51 E HN 0.587 nan 8.360 nan 0.000 0.454 52 Q N -0.437 119.409 119.800 0.077 0.000 2.170 52 Q HA -0.140 4.269 4.340 0.116 0.000 0.203 52 Q C 1.996 178.065 176.000 0.114 0.000 0.976 52 Q CA 1.370 57.271 55.803 0.163 0.000 0.858 52 Q CB 0.081 28.883 28.738 0.107 0.000 0.907 52 Q HN 0.186 nan 8.270 nan 0.000 0.433 53 R N -0.641 119.830 120.500 -0.047 0.000 2.290 53 R HA 0.240 4.650 4.340 0.116 0.000 0.197 53 R C 0.214 176.535 176.300 0.036 0.000 0.913 53 R CA 0.031 56.113 56.100 -0.030 0.000 1.040 53 R CB 0.544 30.622 30.300 -0.369 0.000 0.992 53 R HN 0.007 nan 8.270 nan 0.000 0.500 54 A N 1.386 124.230 122.820 0.041 0.000 2.407 54 A HA 0.353 4.743 4.320 0.116 0.000 0.248 54 A C 0.294 177.956 177.584 0.130 0.000 1.082 54 A CA 0.095 52.174 52.037 0.071 0.000 0.785 54 A CB 0.327 19.363 19.000 0.060 0.000 1.020 54 A HN 0.254 nan 8.150 nan 0.000 0.489 55 T N -1.419 113.233 114.554 0.164 0.000 2.896 55 T HA 0.699 5.119 4.350 0.116 0.000 0.297 55 T C -0.214 174.594 174.700 0.180 0.000 1.108 55 T CA -0.095 62.119 62.100 0.191 0.000 1.004 55 T CB 1.337 70.362 68.868 0.262 0.000 1.159 55 T HN 1.722 nan 8.240 nan 0.000 0.499 56 A N 0.515 123.430 122.820 0.159 0.000 2.522 56 A HA 0.541 4.931 4.320 0.116 0.000 0.256 56 A C 1.667 179.330 177.584 0.133 0.000 1.086 56 A CA 0.461 52.576 52.037 0.130 0.000 0.763 56 A CB -1.488 17.579 19.000 0.111 0.000 1.024 56 A HN 2.469 nan 8.150 nan 0.000 0.502 57 G N 1.902 110.753 108.800 0.086 0.000 2.184 57 G HA2 -0.030 4.000 3.960 0.116 0.000 0.264 57 G HA3 -0.030 4.000 3.960 0.116 0.000 0.264 57 G C 0.782 175.620 174.900 -0.103 0.000 0.975 57 G CA 0.551 45.665 45.100 0.024 0.000 0.642 57 G HN 1.883 nan 8.290 nan 0.000 0.536 58 G N -0.587 108.194 108.800 -0.031 0.000 2.425 58 G HA2 0.604 4.633 3.960 0.116 0.000 0.302 58 G HA3 0.604 4.633 3.960 0.116 0.000 0.302 58 G C -0.613 174.294 174.900 0.012 0.000 1.159 58 G CA -0.573 44.451 45.100 -0.127 0.000 0.865 58 G HN 0.636 nan 8.290 nan 0.000 0.515 59 F N 1.794 121.609 119.950 -0.225 0.000 2.420 59 F HA 0.672 5.261 4.527 0.103 0.000 0.342 59 F C -0.498 175.174 175.800 -0.213 0.000 1.113 59 F CA -1.809 56.039 58.000 -0.253 0.000 1.059 59 F CB 1.154 39.933 39.000 -0.368 0.000 1.128 59 F HN 0.181 nan 8.300 nan 0.000 0.475 60 L N 7.224 128.097 121.223 -0.584 0.000 2.362 60 L HA 0.567 4.977 4.340 0.116 0.000 0.271 60 L C -0.870 175.448 176.870 -0.920 0.000 1.002 60 L CA -0.840 53.603 54.840 -0.661 0.000 0.818 60 L CB 2.327 44.172 42.059 -0.358 0.000 1.298 60 L HN 0.470 nan 8.230 nan 0.000 0.420 61 I N 1.526 121.660 120.570 -0.728 0.000 2.418 61 I HA 0.244 4.484 4.170 0.116 0.000 0.287 61 I C 0.611 176.568 176.117 -0.266 0.000 1.008 61 I CA -0.459 60.535 61.300 -0.509 0.000 1.104 61 I CB 2.219 39.949 38.000 -0.451 0.000 1.264 61 I HN 0.667 nan 8.210 nan 0.000 0.438 62 T N 2.381 116.794 114.554 -0.235 0.000 2.701 62 T HA 0.175 4.595 4.350 0.116 0.000 0.303 62 T C 0.382 175.130 174.700 0.079 0.000 1.030 62 T CA -0.682 61.381 62.100 -0.061 0.000 1.010 62 T CB 0.660 69.444 68.868 -0.140 0.000 1.007 62 T HN 0.661 nan 8.240 nan 0.000 0.532 63 E N 0.376 120.750 120.200 0.291 0.000 2.425 63 E HA 0.292 4.712 4.350 0.116 0.000 0.258 63 E C 0.740 177.398 176.600 0.097 0.000 1.151 63 E CA -0.731 55.765 56.400 0.161 0.000 0.958 63 E CB -0.130 29.723 29.700 0.256 0.000 0.968 63 E HN 0.887 nan 8.360 nan 0.000 0.451 64 G N 0.870 109.641 108.800 -0.048 0.000 2.414 64 G HA2 0.193 4.223 3.960 0.116 0.000 0.236 64 G HA3 0.193 4.223 3.960 0.116 0.000 0.236 64 G C -0.634 174.526 174.900 0.433 0.000 1.293 64 G CA -0.138 45.023 45.100 0.101 0.000 0.869 64 G HN 0.430 nan 8.290 nan 0.000 0.556 65 T N 3.366 118.141 114.554 0.369 0.000 2.848 65 T HA 0.380 4.800 4.350 0.116 0.000 0.285 65 T C 0.576 175.413 174.700 0.227 0.000 0.995 65 T CA -0.429 61.860 62.100 0.314 0.000 0.970 65 T CB 1.295 70.285 68.868 0.204 0.000 0.976 65 T HN 0.480 nan 8.240 nan 0.000 0.441 66 M N 3.238 122.961 119.600 0.205 0.000 2.248 66 M HA 0.143 4.693 4.480 0.116 0.000 0.343 66 M C 1.263 177.653 176.300 0.150 0.000 1.243 66 M CA 0.514 55.872 55.300 0.097 0.000 1.025 66 M CB 0.245 32.985 32.600 0.233 0.000 1.759 66 M HN 0.705 nan 8.290 nan 0.000 0.452 67 I N -1.148 119.360 120.570 -0.103 0.000 4.139 67 I HA 0.314 4.554 4.170 0.116 0.000 0.335 67 I C 0.208 176.143 176.117 -0.303 0.000 1.327 67 I CA -0.207 61.015 61.300 -0.130 0.000 1.112 67 I CB 0.341 38.125 38.000 -0.359 0.000 1.058 67 I HN 0.643 nan 8.210 nan 0.000 0.396 68 S N -0.586 114.714 115.700 -0.666 0.000 2.595 68 S HA 0.470 5.010 4.470 0.116 0.000 0.270 68 S C -2.713 171.191 174.600 -1.160 0.000 1.145 68 S CA -0.754 56.845 58.200 -1.001 0.000 0.825 68 S CB 1.233 64.150 63.200 -0.473 0.000 1.107 68 S HN -0.202 nan 8.310 nan 0.000 0.461 69 P HA 0.075 nan 4.420 nan 0.000 0.234 69 P C 0.962 178.084 177.300 -0.296 0.000 1.167 69 P CA 1.231 64.038 63.100 -0.487 0.000 0.763 69 P CB -0.238 31.323 31.700 -0.232 0.000 0.835 70 T N -5.624 108.730 114.554 -0.332 0.000 3.129 70 T HA 0.134 4.554 4.350 0.116 0.000 0.267 70 T C 1.174 175.616 174.700 -0.430 0.000 1.018 70 T CA 0.105 62.058 62.100 -0.246 0.000 0.903 70 T CB -0.626 68.166 68.868 -0.126 0.000 1.067 70 T HN 0.048 nan 8.240 nan 0.000 0.549 71 S N 0.284 115.596 115.700 -0.646 0.000 2.556 71 S HA 0.640 5.180 4.470 0.116 0.000 0.216 71 S C 0.908 175.042 174.600 -0.775 0.000 0.970 71 S CA -0.337 57.208 58.200 -1.092 0.000 0.912 71 S CB -0.002 62.589 63.200 -1.015 0.000 0.790 71 S HN 0.717 nan 8.310 nan 0.000 0.504 72 A N 0.464 122.979 122.820 -0.508 0.000 2.279 72 A HA 0.774 5.164 4.320 0.116 0.000 0.303 72 A C 0.811 178.147 177.584 -0.414 0.000 1.108 72 A CA -0.283 51.459 52.037 -0.492 0.000 0.830 72 A CB 0.744 19.555 19.000 -0.315 0.000 1.106 72 A HN 0.705 nan 8.150 nan 0.000 0.493 73 G N -0.909 107.581 108.800 -0.518 0.000 4.750 73 G HA2 0.445 4.474 3.960 0.116 0.000 0.266 73 G HA3 0.445 4.474 3.960 0.116 0.000 0.266 73 G C -0.786 173.747 174.900 -0.612 0.000 1.000 73 G CA 0.140 45.015 45.100 -0.375 0.000 0.776 73 G HN 0.438 nan 8.290 nan 0.000 0.357 74 Y N 0.416 120.106 120.300 -1.017 0.000 2.588 74 Y HA 0.560 5.181 4.550 0.119 0.000 0.343 74 Y C -2.333 173.106 175.900 -0.769 0.000 1.065 74 Y CA -2.204 55.466 58.100 -0.717 0.000 1.038 74 Y CB 3.095 41.455 38.460 -0.167 0.000 1.297 74 Y HN -0.088 nan 8.280 nan 0.000 0.467 75 P HA 0.128 nan 4.420 nan 0.000 0.284 75 P C -0.972 176.259 177.300 -0.116 0.000 1.253 75 P CA 0.234 63.225 63.100 -0.181 0.000 0.800 75 P CB 0.676 32.351 31.700 -0.042 0.000 0.961 76 H N -1.018 118.100 119.070 0.081 0.000 2.604 76 H HA -0.117 4.508 4.556 0.116 0.000 0.321 76 H C 0.220 175.585 175.328 0.063 0.000 1.132 76 H CA 0.526 56.607 56.048 0.055 0.000 1.129 76 H CB -2.258 27.522 29.762 0.031 0.000 1.526 76 H HN 0.351 nan 8.280 nan 0.000 0.415 77 V N -1.075 118.915 119.914 0.128 0.000 2.539 77 V HA 0.585 4.775 4.120 0.116 0.000 0.292 77 V C -1.760 174.436 176.094 0.170 0.000 1.045 77 V CA -2.118 60.284 62.300 0.171 0.000 0.945 77 V CB 2.382 34.317 31.823 0.187 0.000 0.993 77 V HN 0.007 nan 8.190 nan 0.000 0.464 78 P HA 0.316 nan 4.420 nan 0.000 0.269 78 P C 0.064 177.554 177.300 0.317 0.000 1.215 78 P CA 0.534 63.769 63.100 0.226 0.000 0.780 78 P CB 1.089 32.998 31.700 0.348 0.000 0.898 79 G N 0.600 109.558 108.800 0.262 0.000 2.600 79 G HA2 0.611 4.640 3.960 0.116 0.000 0.303 79 G HA3 0.611 4.640 3.960 0.116 0.000 0.303 79 G C -0.896 174.188 174.900 0.306 0.000 1.253 79 G CA -0.773 44.491 45.100 0.274 0.000 0.974 79 G HN 0.567 nan 8.290 nan 0.000 0.483 80 I N 0.729 121.452 120.570 0.255 0.000 3.064 80 I HA 0.278 4.517 4.170 0.116 0.000 0.323 80 I C -0.040 176.173 176.117 0.160 0.000 1.501 80 I CA -0.548 60.889 61.300 0.230 0.000 0.890 80 I CB 0.006 38.114 38.000 0.180 0.000 1.602 80 I HN 0.468 nan 8.210 nan 0.000 0.586 81 F N 0.073 120.077 119.950 0.090 0.000 2.688 81 F HA 0.493 5.090 4.527 0.116 0.000 0.310 81 F C 0.433 176.262 175.800 0.049 0.000 1.098 81 F CA -0.304 57.723 58.000 0.045 0.000 1.228 81 F CB -0.444 38.561 39.000 0.007 0.000 1.042 81 F HN 0.012 nan 8.300 nan 0.000 0.557 82 T N -2.390 112.013 114.554 -0.252 0.000 2.906 82 T HA 0.281 4.700 4.350 0.116 0.000 0.295 82 T C 0.748 175.413 174.700 -0.060 0.000 1.061 82 T CA -0.527 61.487 62.100 -0.143 0.000 1.000 82 T CB 2.369 71.084 68.868 -0.254 0.000 1.103 82 T HN 0.326 nan 8.240 nan 0.000 0.486 83 K N 1.230 121.621 120.400 -0.014 0.000 2.063 83 K HA -0.215 4.175 4.320 0.116 0.000 0.208 83 K C 1.800 178.399 176.600 -0.002 0.000 1.048 83 K CA 1.738 58.030 56.287 0.008 0.000 0.928 83 K CB -0.249 32.259 32.500 0.013 0.000 0.713 83 K HN 0.749 nan 8.250 nan 0.000 0.442 84 E N 1.100 121.281 120.200 -0.032 0.000 2.058 84 E HA -0.251 4.169 4.350 0.116 0.000 0.194 84 E C 2.219 178.791 176.600 -0.047 0.000 0.997 84 E CA 1.637 58.012 56.400 -0.042 0.000 0.801 84 E CB 0.023 29.687 29.700 -0.060 0.000 0.746 84 E HN 0.523 nan 8.360 nan 0.000 0.450 85 Q N -0.132 119.624 119.800 -0.072 0.000 2.050 85 Q HA -0.143 4.267 4.340 0.116 0.000 0.202 85 Q C 2.369 178.453 176.000 0.141 0.000 0.980 85 Q CA 1.639 57.419 55.803 -0.038 0.000 0.840 85 Q CB 0.002 28.695 28.738 -0.076 0.000 0.898 85 Q HN 0.202 nan 8.270 nan 0.000 0.424 86 V N 1.088 121.100 119.914 0.163 0.000 2.332 86 V HA -0.298 3.892 4.120 0.116 0.000 0.248 86 V C 2.358 178.550 176.094 0.164 0.000 1.055 86 V CA 2.117 64.552 62.300 0.226 0.000 1.038 86 V CB -0.612 31.294 31.823 0.138 0.000 0.651 86 V HN 0.331 nan 8.190 nan 0.000 0.450 87 R N -0.077 120.471 120.500 0.081 0.000 2.081 87 R HA -0.178 4.232 4.340 0.116 0.000 0.235 87 R C 2.274 178.596 176.300 0.038 0.000 1.131 87 R CA 1.636 57.765 56.100 0.048 0.000 0.960 87 R CB -0.131 30.181 30.300 0.019 0.000 0.856 87 R HN 0.456 nan 8.270 nan 0.000 0.436 88 E N -0.419 119.783 120.200 0.003 0.000 2.107 88 E HA -0.187 4.232 4.350 0.116 0.000 0.191 88 E C 1.704 178.289 176.600 -0.025 0.000 0.982 88 E CA 1.014 57.379 56.400 -0.059 0.000 0.809 88 E CB -0.329 29.274 29.700 -0.162 0.000 0.756 88 E HN 0.479 nan 8.360 nan 0.000 0.459 89 W N 1.832 123.135 121.300 0.005 0.000 2.355 89 W HA -0.137 4.594 4.660 0.119 0.000 0.309 89 W C 2.552 178.982 176.519 -0.148 0.000 1.206 89 W CA 1.062 58.394 57.345 -0.021 0.000 1.284 89 W CB -0.086 29.416 29.460 0.068 0.000 1.145 89 W HN 0.047 nan 8.180 nan 0.000 0.502 90 K N 0.972 121.453 120.400 0.135 0.000 2.127 90 K HA -0.271 4.119 4.320 0.116 0.000 0.208 90 K C 1.710 178.311 176.600 0.001 0.000 1.047 90 K CA 1.853 58.146 56.287 0.010 0.000 0.927 90 K CB -0.164 32.354 32.500 0.031 0.000 0.716 90 K HN 0.076 nan 8.250 nan 0.000 0.450 91 K N 0.223 120.639 120.400 0.026 0.000 2.148 91 K HA -0.053 4.337 4.320 0.116 0.000 0.204 91 K C 2.000 178.617 176.600 0.028 0.000 1.050 91 K CA 1.224 57.523 56.287 0.021 0.000 0.942 91 K CB 0.008 32.517 32.500 0.016 0.000 0.724 91 K HN 0.177 nan 8.250 nan 0.000 0.446 92 I N 0.093 120.694 120.570 0.052 0.000 2.286 92 I HA -0.225 4.015 4.170 0.116 0.000 0.245 92 I C 1.923 178.042 176.117 0.003 0.000 1.104 92 I CA 0.834 62.191 61.300 0.094 0.000 1.397 92 I CB -0.055 38.085 38.000 0.234 0.000 1.072 92 I HN -0.082 nan 8.210 nan 0.000 0.417 93 V N 0.742 120.578 119.914 -0.130 0.000 2.490 93 V HA -0.269 3.921 4.120 0.116 0.000 0.250 93 V C 1.994 177.933 176.094 -0.257 0.000 1.061 93 V CA 1.756 63.836 62.300 -0.366 0.000 1.064 93 V CB -0.709 30.753 31.823 -0.601 0.000 0.670 93 V HN 0.396 nan 8.190 nan 0.000 0.461 94 D N 0.206 120.562 120.400 -0.073 0.000 2.097 94 D HA -0.132 4.578 4.640 0.116 0.000 0.195 94 D C 2.230 178.558 176.300 0.046 0.000 0.989 94 D CA 1.313 55.333 54.000 0.034 0.000 0.827 94 D CB -0.401 40.423 40.800 0.040 0.000 0.966 94 D HN 0.313 nan 8.370 nan 0.000 0.456 95 V N 0.857 120.787 119.914 0.028 0.000 2.287 95 V HA -0.220 3.970 4.120 0.116 0.000 0.248 95 V C 2.682 178.804 176.094 0.047 0.000 1.053 95 V CA 1.127 63.456 62.300 0.047 0.000 1.027 95 V CB -0.464 31.395 31.823 0.059 0.000 0.646 95 V HN 0.054 nan 8.190 nan 0.000 0.447 96 V N -0.710 119.205 119.914 0.003 0.000 2.343 96 V HA -0.256 3.933 4.120 0.116 0.000 0.247 96 V C 2.434 178.554 176.094 0.042 0.000 1.051 96 V CA 2.013 64.305 62.300 -0.013 0.000 1.036 96 V CB -0.887 30.864 31.823 -0.120 0.000 0.654 96 V HN 0.590 nan 8.190 nan 0.000 0.451 97 H N 0.220 119.303 119.070 0.021 0.000 2.421 97 H HA 0.015 4.632 4.556 0.101 0.000 0.298 97 H C 2.307 177.655 175.328 0.034 0.000 1.087 97 H CA 1.301 57.366 56.048 0.027 0.000 1.330 97 H CB -0.491 29.281 29.762 0.018 0.000 1.388 97 H HN 0.446 nan 8.280 nan 0.000 0.526 98 A N 0.923 123.837 122.820 0.156 0.000 2.019 98 A HA -0.129 4.260 4.320 0.116 0.000 0.219 98 A C 2.071 179.707 177.584 0.087 0.000 1.164 98 A CA 1.173 53.270 52.037 0.100 0.000 0.644 98 A CB -0.156 18.889 19.000 0.075 0.000 0.805 98 A HN 0.298 nan 8.150 nan 0.000 0.449 99 K N -1.263 119.194 120.400 0.095 0.000 2.404 99 K HA 0.240 4.630 4.320 0.116 0.000 0.194 99 K C 0.787 177.446 176.600 0.098 0.000 1.023 99 K CA 0.418 56.757 56.287 0.087 0.000 1.094 99 K CB 0.043 32.594 32.500 0.085 0.000 0.841 99 K HN 0.607 nan 8.250 nan 0.000 0.523 100 G N 1.409 110.277 108.800 0.114 0.000 2.182 100 G HA2 -0.255 3.774 3.960 0.116 0.000 0.248 100 G HA3 -0.255 3.774 3.960 0.116 0.000 0.248 100 G C -0.051 174.925 174.900 0.126 0.000 1.042 100 G CA 0.170 45.337 45.100 0.111 0.000 0.775 100 G HN 0.437 nan 8.290 nan 0.000 0.501 101 A N -1.112 121.801 122.820 0.155 0.000 2.322 101 A HA 0.934 5.324 4.320 0.116 0.000 0.327 101 A C 0.138 177.834 177.584 0.187 0.000 1.134 101 A CA -0.323 51.796 52.037 0.137 0.000 0.831 101 A CB 1.947 21.005 19.000 0.096 0.000 1.288 101 A HN 1.189 nan 8.150 nan 0.000 0.472 102 V N 1.246 121.245 119.914 0.142 0.000 2.532 102 V HA 0.583 4.773 4.120 0.116 0.000 0.295 102 V C -0.242 175.984 176.094 0.219 0.000 1.041 102 V CA -0.309 62.076 62.300 0.142 0.000 0.926 102 V CB 1.319 33.087 31.823 -0.091 0.000 0.992 102 V HN 0.746 nan 8.190 nan 0.000 0.457 103 I N 4.000 124.722 120.570 0.253 0.000 2.571 103 I HA 0.530 4.769 4.170 0.116 0.000 0.289 103 I C -1.566 174.872 176.117 0.536 0.000 1.115 103 I CA -0.342 61.098 61.300 0.233 0.000 1.045 103 I CB 1.527 39.530 38.000 0.004 0.000 1.238 103 I HN 0.514 nan 8.210 nan 0.000 0.424 104 F N 6.237 126.248 119.950 0.101 0.000 2.458 104 F HA 0.460 5.049 4.527 0.103 0.000 0.330 104 F C 0.081 175.651 175.800 -0.382 0.000 1.082 104 F CA -1.003 56.988 58.000 -0.015 0.000 0.995 104 F CB 1.739 40.848 39.000 0.182 0.000 1.170 104 F HN 0.414 nan 8.300 nan 0.000 0.478 105 C N 4.372 123.270 119.300 -0.670 0.000 2.295 105 C HA 0.276 4.806 4.460 0.116 0.000 0.331 105 C C 0.025 174.744 174.990 -0.451 0.000 1.280 105 C CA -0.446 57.954 59.018 -1.030 0.000 1.746 105 C CB 0.302 26.816 27.740 -2.044 0.000 2.328 105 C HN 0.825 nan 8.230 nan 0.000 0.521 106 Q N 5.241 124.886 119.800 -0.258 0.000 2.295 106 Q HA 0.391 4.800 4.340 0.116 0.000 0.259 106 Q C -0.960 175.041 176.000 0.001 0.000 0.976 106 Q CA -0.153 55.604 55.803 -0.076 0.000 0.923 106 Q CB 0.648 29.352 28.738 -0.057 0.000 1.185 106 Q HN 0.810 nan 8.270 nan 0.000 0.410 107 L N 4.940 126.210 121.223 0.079 0.000 2.281 107 L HA 0.325 4.734 4.340 0.116 0.000 0.285 107 L C -0.671 176.404 176.870 0.342 0.000 1.074 107 L CA -0.474 54.460 54.840 0.157 0.000 0.817 107 L CB 0.294 42.471 42.059 0.196 0.000 1.168 107 L HN 0.654 nan 8.230 nan 0.000 0.434 108 W N 5.075 126.391 121.300 0.026 0.000 2.683 108 W HA 0.361 5.091 4.660 0.118 0.000 0.329 108 W C -1.062 175.408 176.519 -0.081 0.000 1.037 108 W CA -0.641 56.700 57.345 -0.005 0.000 1.232 108 W CB 0.875 30.306 29.460 -0.047 0.000 1.390 108 W HN 0.365 nan 8.180 nan 0.000 0.465 109 H N 5.799 124.797 119.070 -0.120 0.000 2.727 109 H HA 0.277 4.902 4.556 0.115 0.000 0.330 109 H C 0.785 175.928 175.328 -0.308 0.000 0.986 109 H CA -0.044 55.825 56.048 -0.299 0.000 1.251 109 H CB 1.808 31.515 29.762 -0.091 0.000 1.493 109 H HN 0.438 nan 8.280 nan 0.000 0.515 110 V N 2.771 122.473 119.914 -0.355 0.000 3.141 110 V HA 0.179 4.369 4.120 0.116 0.000 0.265 110 V C 1.461 177.732 176.094 0.295 0.000 1.126 110 V CA 1.024 63.294 62.300 -0.049 0.000 1.141 110 V CB -1.027 30.643 31.823 -0.256 0.000 0.743 110 V HN 0.963 nan 8.190 nan 0.000 0.492 111 G N 2.558 111.615 108.800 0.428 0.000 2.622 111 G HA2 -0.449 3.581 3.960 0.116 0.000 0.307 111 G HA3 -0.449 3.581 3.960 0.116 0.000 0.307 111 G C 0.980 175.963 174.900 0.139 0.000 1.226 111 G CA 1.283 46.517 45.100 0.222 0.000 0.997 111 G HN 0.964 nan 8.290 nan 0.000 0.551 112 R N 0.882 121.417 120.500 0.057 0.000 2.316 112 R HA 0.477 4.887 4.340 0.116 0.000 0.202 112 R C 1.776 178.121 176.300 0.075 0.000 1.029 112 R CA 1.392 57.511 56.100 0.032 0.000 1.018 112 R CB -0.143 30.130 30.300 -0.045 0.000 0.888 112 R HN 1.212 nan 8.270 nan 0.000 0.471 113 A N 1.354 124.232 122.820 0.097 0.000 3.074 113 A HA 0.244 4.634 4.320 0.116 0.000 0.251 113 A C -0.090 177.726 177.584 0.387 0.000 1.695 113 A CA -0.187 51.968 52.037 0.198 0.000 1.343 113 A CB -0.238 18.865 19.000 0.173 0.000 1.078 113 A HN 0.401 nan 8.150 nan 0.000 0.644 114 S N -0.595 115.326 115.700 0.368 0.000 2.840 114 S HA 0.710 5.250 4.470 0.116 0.000 0.307 114 S C -1.246 173.541 174.600 0.312 0.000 1.180 114 S CA -0.507 57.868 58.200 0.293 0.000 0.846 114 S CB 1.338 64.633 63.200 0.158 0.000 1.233 114 S HN 0.739 nan 8.310 nan 0.000 0.548 115 H N -0.691 118.483 119.070 0.173 0.000 3.046 115 H HA 0.427 5.053 4.556 0.116 0.000 0.361 115 H C 0.860 176.163 175.328 -0.041 0.000 1.235 115 H CA 0.587 56.644 56.048 0.016 0.000 1.146 115 H CB 1.476 31.172 29.762 -0.110 0.000 1.859 115 H HN 0.767 nan 8.280 nan 0.000 0.548 116 E N 2.459 122.430 120.200 -0.382 0.000 2.147 116 E HA -0.153 4.266 4.350 0.116 0.000 0.199 116 E C 1.752 178.368 176.600 0.026 0.000 1.005 116 E CA 1.861 58.171 56.400 -0.150 0.000 0.810 116 E CB -0.607 28.945 29.700 -0.246 0.000 0.736 116 E HN 0.345 nan 8.360 nan 0.000 0.460 117 V N -0.923 119.114 119.914 0.206 0.000 2.720 117 V HA -0.143 4.047 4.120 0.116 0.000 0.256 117 V C 1.613 177.555 176.094 -0.252 0.000 1.082 117 V CA 1.705 63.920 62.300 -0.143 0.000 1.101 117 V CB -0.549 31.002 31.823 -0.455 0.000 0.693 117 V HN 0.788 nan 8.190 nan 0.000 0.479 118 Y N -1.339 118.981 120.300 0.034 0.000 2.458 118 Y HA 0.348 4.968 4.550 0.118 0.000 0.256 118 Y C 1.006 176.880 175.900 -0.044 0.000 1.159 118 Y CA -0.568 57.513 58.100 -0.032 0.000 1.261 118 Y CB 0.612 39.042 38.460 -0.050 0.000 1.119 118 Y HN 0.231 nan 8.280 nan 0.000 0.524 119 Q N 2.096 121.945 119.800 0.081 0.000 2.282 119 Q HA 0.286 4.696 4.340 0.116 0.000 0.260 119 Q C -2.605 173.399 176.000 0.006 0.000 0.964 119 Q CA -2.516 53.302 55.803 0.024 0.000 0.880 119 Q CB 1.366 30.107 28.738 0.005 0.000 1.286 119 Q HN 0.032 nan 8.270 nan 0.000 0.445 120 P HA -0.039 nan 4.420 nan 0.000 0.265 120 P C -0.175 177.122 177.300 -0.006 0.000 1.193 120 P CA 0.586 63.685 63.100 -0.001 0.000 0.765 120 P CB 0.581 32.277 31.700 -0.006 0.000 0.823 121 A N 3.106 125.923 122.820 -0.004 0.000 2.816 121 A HA -0.122 4.268 4.320 0.116 0.000 0.270 121 A C 1.431 179.005 177.584 -0.015 0.000 1.413 121 A CA 1.455 53.488 52.037 -0.008 0.000 0.866 121 A CB -2.560 16.436 19.000 -0.007 0.000 1.032 121 A HN 1.201 nan 8.150 nan 0.000 0.642 122 G N -2.501 106.288 108.800 -0.017 0.000 2.233 122 G HA2 0.090 4.120 3.960 0.116 0.000 0.270 122 G HA3 0.090 4.120 3.960 0.116 0.000 0.270 122 G C 1.034 175.910 174.900 -0.040 0.000 1.011 122 G CA 1.342 46.424 45.100 -0.030 0.000 0.762 122 G HN 2.554 nan 8.290 nan 0.000 0.511 123 A N -0.404 122.399 122.820 -0.029 0.000 2.429 123 A HA 0.720 5.110 4.320 0.116 0.000 0.242 123 A C 1.112 178.674 177.584 -0.038 0.000 1.088 123 A CA 0.922 52.941 52.037 -0.030 0.000 0.784 123 A CB 0.271 19.259 19.000 -0.020 0.000 1.038 123 A HN 2.109 nan 8.150 nan 0.000 0.501 124 A N 1.494 124.292 122.820 -0.036 0.000 2.340 124 A HA 0.618 5.008 4.320 0.116 0.000 0.268 124 A C -2.325 175.249 177.584 -0.017 0.000 1.100 124 A CA -1.381 50.633 52.037 -0.038 0.000 0.803 124 A CB -0.491 18.486 19.000 -0.038 0.000 1.043 124 A HN 0.635 nan 8.150 nan 0.000 0.488 125 P HA 0.268 nan 4.420 nan 0.000 0.269 125 P C -0.286 177.027 177.300 0.021 0.000 1.209 125 P CA 0.025 63.141 63.100 0.025 0.000 0.776 125 P CB 0.418 32.150 31.700 0.053 0.000 0.876 126 I N -1.512 119.084 120.570 0.044 0.000 2.783 126 I HA 0.807 5.047 4.170 0.116 0.000 0.312 126 I C 0.086 176.198 176.117 -0.009 0.000 0.988 126 I CA -0.505 60.802 61.300 0.012 0.000 1.182 126 I CB 1.894 39.903 38.000 0.014 0.000 1.368 126 I HN 0.278 nan 8.210 nan 0.000 0.511 127 S N 0.808 116.469 115.700 -0.066 0.000 2.683 127 S HA 0.285 4.825 4.470 0.116 0.000 0.269 127 S C 0.462 174.912 174.600 -0.250 0.000 1.165 127 S CA -0.003 58.119 58.200 -0.130 0.000 0.840 127 S CB 0.974 64.095 63.200 -0.133 0.000 1.169 127 S HN 0.937 nan 8.310 nan 0.000 0.490 128 S N 0.211 115.580 115.700 -0.550 0.000 2.470 128 S HA 0.214 4.753 4.470 0.116 0.000 0.225 128 S C 0.888 175.197 174.600 -0.486 0.000 1.006 128 S CA 1.120 58.742 58.200 -0.963 0.000 0.934 128 S CB -0.226 61.811 63.200 -1.938 0.000 0.778 128 S HN 0.859 nan 8.310 nan 0.000 0.517 129 T N -0.092 114.264 114.554 -0.331 0.000 2.858 129 T HA 0.452 4.871 4.350 0.116 0.000 0.285 129 T C -0.283 174.335 174.700 -0.137 0.000 1.052 129 T CA -0.603 61.375 62.100 -0.204 0.000 1.009 129 T CB 2.035 70.795 68.868 -0.181 0.000 1.241 129 T HN 0.139 nan 8.240 nan 0.000 0.542 130 E N -0.147 119.995 120.200 -0.097 0.000 2.481 130 E HA 0.185 4.605 4.350 0.116 0.000 0.198 130 E C -0.189 176.377 176.600 -0.056 0.000 1.027 130 E CA -0.171 56.189 56.400 -0.067 0.000 0.900 130 E CB 0.313 29.982 29.700 -0.051 0.000 0.993 130 E HN 0.180 nan 8.360 nan 0.000 0.482 131 K N 2.250 122.610 120.400 -0.066 0.000 2.276 131 K HA 0.214 4.604 4.320 0.116 0.000 0.283 131 K C -2.283 174.286 176.600 -0.053 0.000 1.044 131 K CA -1.883 54.373 56.287 -0.052 0.000 0.944 131 K CB 0.976 33.443 32.500 -0.056 0.000 1.012 131 K HN 0.115 nan 8.250 nan 0.000 0.472 132 P HA 0.350 nan 4.420 nan 0.000 0.284 132 P C -0.018 177.262 177.300 -0.033 0.000 1.292 132 P CA -0.631 62.459 63.100 -0.016 0.000 0.800 132 P CB 0.904 32.622 31.700 0.030 0.000 1.188 133 I N 0.378 120.913 120.570 -0.058 0.000 2.519 133 I HA 0.067 4.307 4.170 0.116 0.000 0.287 133 I C 1.460 177.627 176.117 0.083 0.000 1.047 133 I CA -0.247 60.995 61.300 -0.097 0.000 1.381 133 I CB 0.724 38.459 38.000 -0.442 0.000 1.417 133 I HN 0.381 nan 8.210 nan 0.000 0.540 134 S N 3.376 119.167 115.700 0.152 0.000 2.576 134 S HA 0.034 4.574 4.470 0.116 0.000 0.272 134 S C 0.576 175.296 174.600 0.200 0.000 1.352 134 S CA -0.515 57.780 58.200 0.159 0.000 1.021 134 S CB 0.297 63.583 63.200 0.142 0.000 0.887 134 S HN 0.635 nan 8.310 nan 0.000 0.542 135 N N 0.391 119.165 118.700 0.123 0.000 2.626 135 N HA 0.002 4.812 4.740 0.116 0.000 0.193 135 N C 1.513 177.050 175.510 0.046 0.000 1.213 135 N CA 0.221 53.337 53.050 0.110 0.000 0.914 135 N CB -0.240 38.285 38.487 0.063 0.000 0.994 135 N HN 0.701 nan 8.380 nan 0.000 0.447 136 R N -0.337 120.154 120.500 -0.016 0.000 2.236 136 R HA 0.009 4.419 4.340 0.116 0.000 0.208 136 R C -0.682 175.345 176.300 -0.454 0.000 1.036 136 R CA 0.494 56.429 56.100 -0.274 0.000 1.001 136 R CB 0.213 30.283 30.300 -0.383 0.000 0.896 136 R HN 0.171 nan 8.270 nan 0.000 0.464 137 W N 0.605 121.972 121.300 0.113 0.000 2.702 137 W HA 0.493 5.223 4.660 0.117 0.000 0.331 137 W C -0.494 176.208 176.519 0.305 0.000 1.049 137 W CA -1.069 56.392 57.345 0.193 0.000 1.230 137 W CB 1.161 30.715 29.460 0.157 0.000 1.408 137 W HN -0.287 nan 8.180 nan 0.000 0.492 138 R N 2.972 123.730 120.500 0.431 0.000 2.599 138 R HA 0.532 4.942 4.340 0.116 0.000 0.295 138 R C -0.871 175.496 176.300 0.113 0.000 0.963 138 R CA -1.284 54.928 56.100 0.186 0.000 0.883 138 R CB 2.174 32.501 30.300 0.046 0.000 1.171 138 R HN 0.745 nan 8.270 nan 0.000 0.450 139 I N 3.105 123.489 120.570 -0.310 0.000 2.428 139 I HA 0.135 4.374 4.170 0.116 0.000 0.289 139 I C -0.191 175.872 176.117 -0.090 0.000 1.019 139 I CA -1.080 60.005 61.300 -0.358 0.000 1.351 139 I CB 0.905 38.419 38.000 -0.810 0.000 1.412 139 I HN 0.422 nan 8.210 nan 0.000 0.513 140 L N 8.920 130.082 121.223 -0.102 0.000 2.455 140 L HA 0.173 4.582 4.340 0.116 0.000 0.272 140 L C -0.373 176.394 176.870 -0.172 0.000 1.174 140 L CA 0.804 55.531 54.840 -0.187 0.000 0.869 140 L CB 0.385 42.265 42.059 -0.299 0.000 1.130 140 L HN 0.544 nan 8.230 nan 0.000 0.474 141 M N 6.363 125.827 119.600 -0.228 0.000 2.528 141 M HA 0.373 4.923 4.480 0.116 0.000 0.318 141 M C -1.461 174.765 176.300 -0.123 0.000 1.195 141 M CA -2.338 52.830 55.300 -0.221 0.000 1.000 141 M CB 0.699 33.117 32.600 -0.303 0.000 1.615 141 M HN 0.334 nan 8.290 nan 0.000 0.469 142 P HA -0.169 nan 4.420 nan 0.000 0.218 142 P C 0.474 177.758 177.300 -0.027 0.000 1.148 142 P CA 1.362 64.442 63.100 -0.033 0.000 0.822 142 P CB 0.019 31.670 31.700 -0.081 0.000 0.784 143 D N -2.038 118.314 120.400 -0.079 0.000 2.349 143 D HA 0.065 4.774 4.640 0.116 0.000 0.224 143 D C 1.435 177.697 176.300 -0.062 0.000 1.029 143 D CA 0.702 54.667 54.000 -0.058 0.000 0.879 143 D CB -0.864 39.892 40.800 -0.073 0.000 0.906 143 D HN 0.244 nan 8.370 nan 0.000 0.528 144 G N -0.155 108.593 108.800 -0.087 0.000 2.195 144 G HA2 -0.281 3.749 3.960 0.116 0.000 0.246 144 G HA3 -0.281 3.749 3.960 0.116 0.000 0.246 144 G C 0.604 175.373 174.900 -0.219 0.000 0.984 144 G CA 0.611 45.649 45.100 -0.104 0.000 0.633 144 G HN 0.796 nan 8.290 nan 0.000 0.525 145 T N -1.929 112.485 114.554 -0.232 0.000 2.867 145 T HA 0.672 5.091 4.350 0.116 0.000 0.286 145 T C 0.071 174.477 174.700 -0.490 0.000 1.022 145 T CA -0.315 61.620 62.100 -0.274 0.000 0.933 145 T CB 1.455 70.246 68.868 -0.128 0.000 1.280 145 T HN 0.317 nan 8.240 nan 0.000 0.566 146 H N -1.217 117.816 119.070 -0.062 0.000 2.569 146 H HA 0.633 5.259 4.556 0.116 0.000 0.357 146 H C 0.430 175.691 175.328 -0.111 0.000 1.153 146 H CA -0.619 55.380 56.048 -0.082 0.000 1.193 146 H CB 1.665 31.406 29.762 -0.034 0.000 1.602 146 H HN 0.997 nan 8.280 nan 0.000 0.523 147 G N 0.987 109.755 108.800 -0.052 0.000 3.016 147 G HA2 0.467 4.497 3.960 0.116 0.000 0.270 147 G HA3 0.467 4.497 3.960 0.116 0.000 0.270 147 G C -0.795 174.072 174.900 -0.055 0.000 1.352 147 G CA -0.539 44.505 45.100 -0.092 0.000 1.060 147 G HN 0.389 nan 8.290 nan 0.000 0.538 148 I N 0.514 121.094 120.570 0.016 0.000 2.354 148 I HA 0.263 4.503 4.170 0.116 0.000 0.292 148 I C -0.675 175.480 176.117 0.063 0.000 0.989 148 I CA -1.103 60.226 61.300 0.049 0.000 1.188 148 I CB 1.124 39.170 38.000 0.077 0.000 1.342 148 I HN 0.372 nan 8.210 nan 0.000 0.457 149 Y N 7.604 127.979 120.300 0.125 0.000 2.620 149 Y HA 0.101 4.720 4.550 0.116 0.000 0.330 149 Y C -1.475 174.447 175.900 0.036 0.000 1.186 149 Y CA -0.698 57.459 58.100 0.094 0.000 1.467 149 Y CB -0.068 38.438 38.460 0.077 0.000 1.262 149 Y HN 0.414 nan 8.280 nan 0.000 0.550 150 P HA 0.126 nan 4.420 nan 0.000 0.282 150 P C -1.172 176.151 177.300 0.038 0.000 1.287 150 P CA -0.901 62.211 63.100 0.020 0.000 0.792 150 P CB 1.016 32.660 31.700 -0.094 0.000 1.163 151 K N 1.460 121.862 120.400 0.004 0.000 2.349 151 K HA 0.230 4.620 4.320 0.116 0.000 0.288 151 K C -1.885 174.707 176.600 -0.014 0.000 1.058 151 K CA -1.602 54.683 56.287 -0.003 0.000 0.953 151 K CB -0.017 32.476 32.500 -0.011 0.000 0.997 151 K HN 0.321 nan 8.250 nan 0.000 0.477 152 P HA 0.150 nan 4.420 nan 0.000 0.278 152 P C -1.347 175.932 177.300 -0.035 0.000 1.258 152 P CA -0.553 62.533 63.100 -0.024 0.000 0.811 152 P CB 0.870 32.551 31.700 -0.031 0.000 1.063 153 R N 0.940 121.421 120.500 -0.033 0.000 2.207 153 R HA 0.527 4.937 4.340 0.116 0.000 0.334 153 R C -0.339 175.931 176.300 -0.050 0.000 1.013 153 R CA -0.554 55.525 56.100 -0.035 0.000 0.858 153 R CB 0.222 30.509 30.300 -0.023 0.000 1.094 153 R HN 0.518 nan 8.270 nan 0.000 0.457 154 A N 7.203 129.987 122.820 -0.060 0.000 2.444 154 A HA 0.206 4.595 4.320 0.116 0.000 0.287 154 A C 0.624 178.174 177.584 -0.057 0.000 1.195 154 A CA -0.593 51.394 52.037 -0.083 0.000 0.858 154 A CB -0.451 18.498 19.000 -0.086 0.000 1.117 154 A HN 0.857 nan 8.150 nan 0.000 0.521 155 I N 1.173 121.709 120.570 -0.057 0.000 2.638 155 I HA 0.622 4.862 4.170 0.116 0.000 0.286 155 I C 0.767 176.868 176.117 -0.026 0.000 1.088 155 I CA -0.496 60.785 61.300 -0.033 0.000 1.397 155 I CB 0.726 38.703 38.000 -0.039 0.000 1.414 155 I HN 0.487 nan 8.210 nan 0.000 0.566 156 G N 3.287 112.089 108.800 0.004 0.000 2.616 156 G HA2 0.239 4.268 3.960 0.116 0.000 0.268 156 G HA3 0.239 4.268 3.960 0.116 0.000 0.268 156 G C 0.617 175.518 174.900 0.002 0.000 1.213 156 G CA -0.244 44.870 45.100 0.024 0.000 0.926 156 G HN 0.790 nan 8.290 nan 0.000 0.523 157 T N -0.595 113.981 114.554 0.037 0.000 2.759 157 T HA -0.206 4.214 4.350 0.116 0.000 0.269 157 T C 1.794 176.531 174.700 0.062 0.000 1.042 157 T CA 1.932 64.049 62.100 0.028 0.000 1.140 157 T CB -0.369 68.597 68.868 0.163 0.000 0.864 157 T HN 0.494 nan 8.240 nan 0.000 0.455 158 Y N 1.572 121.871 120.300 -0.001 0.000 2.163 158 Y HA -0.104 4.516 4.550 0.117 0.000 0.288 158 Y C 2.551 178.446 175.900 -0.007 0.000 1.136 158 Y CA 1.827 59.931 58.100 0.006 0.000 1.147 158 Y CB -0.121 38.345 38.460 0.009 0.000 0.987 158 Y HN 0.210 nan 8.280 nan 0.000 0.509 159 E N 0.343 120.520 120.200 -0.038 0.000 2.153 159 E HA -0.207 4.213 4.350 0.116 0.000 0.194 159 E C 2.099 178.601 176.600 -0.163 0.000 0.988 159 E CA 1.464 57.779 56.400 -0.142 0.000 0.811 159 E CB -0.298 29.394 29.700 -0.013 0.000 0.746 159 E HN 0.657 nan 8.360 nan 0.000 0.466 160 I N 0.998 121.475 120.570 -0.154 0.000 2.163 160 I HA -0.311 3.928 4.170 0.116 0.000 0.243 160 I C 2.592 178.666 176.117 -0.070 0.000 1.085 160 I CA 1.527 62.720 61.300 -0.178 0.000 1.347 160 I CB -0.397 37.363 38.000 -0.401 0.000 1.044 160 I HN 0.232 nan 8.210 nan 0.000 0.408 161 S N 0.275 115.912 115.700 -0.106 0.000 2.419 161 S HA -0.227 4.313 4.470 0.116 0.000 0.233 161 S C 1.812 176.339 174.600 -0.121 0.000 1.016 161 S CA 0.920 59.071 58.200 -0.081 0.000 0.974 161 S CB -0.478 62.676 63.200 -0.077 0.000 0.786 161 S HN 0.531 nan 8.310 nan 0.000 0.492 162 Q N 0.555 120.226 119.800 -0.214 0.000 2.172 162 Q HA 0.041 4.450 4.340 0.116 0.000 0.200 162 Q C 2.294 178.255 176.000 -0.066 0.000 0.964 162 Q CA 1.316 57.008 55.803 -0.185 0.000 0.855 162 Q CB -0.388 28.194 28.738 -0.260 0.000 0.918 162 Q HN 0.512 nan 8.270 nan 0.000 0.444 163 V N 0.365 120.272 119.914 -0.012 0.000 2.427 163 V HA -0.193 3.997 4.120 0.116 0.000 0.248 163 V C 2.226 178.432 176.094 0.185 0.000 1.051 163 V CA 1.188 63.542 62.300 0.089 0.000 1.048 163 V CB -0.337 31.580 31.823 0.156 0.000 0.666 163 V HN 0.163 nan 8.190 nan 0.000 0.456 164 V N 0.167 120.152 119.914 0.118 0.000 2.343 164 V HA -0.258 3.932 4.120 0.116 0.000 0.247 164 V C 2.571 178.704 176.094 0.065 0.000 1.051 164 V CA 2.251 64.580 62.300 0.049 0.000 1.036 164 V CB -0.580 31.215 31.823 -0.046 0.000 0.654 164 V HN 0.591 nan 8.190 nan 0.000 0.451 165 E N 0.422 120.636 120.200 0.024 0.000 2.150 165 E HA -0.193 4.227 4.350 0.116 0.000 0.193 165 E C 1.810 178.426 176.600 0.026 0.000 0.985 165 E CA 1.281 57.688 56.400 0.012 0.000 0.814 165 E CB -0.328 29.362 29.700 -0.018 0.000 0.752 165 E HN 0.585 nan 8.360 nan 0.000 0.466 166 D N -0.687 119.722 120.400 0.015 0.000 2.117 166 D HA -0.173 4.537 4.640 0.116 0.000 0.197 166 D C 1.717 178.002 176.300 -0.025 0.000 0.987 166 D CA 1.053 55.034 54.000 -0.031 0.000 0.829 166 D CB -0.389 40.351 40.800 -0.099 0.000 0.961 166 D HN 0.332 nan 8.370 nan 0.000 0.460 167 Y N 1.077 121.364 120.300 -0.021 0.000 2.145 167 Y HA -0.164 4.454 4.550 0.114 0.000 0.286 167 Y C 2.705 178.580 175.900 -0.041 0.000 1.145 167 Y CA 1.390 59.470 58.100 -0.033 0.000 1.148 167 Y CB -0.139 38.274 38.460 -0.079 0.000 0.981 167 Y HN -0.139 nan 8.280 nan 0.000 0.507 168 R N 0.690 121.264 120.500 0.125 0.000 2.083 168 R HA -0.197 4.213 4.340 0.116 0.000 0.237 168 R C 2.226 178.547 176.300 0.035 0.000 1.137 168 R CA 1.817 57.946 56.100 0.049 0.000 0.951 168 R CB -0.179 30.134 30.300 0.022 0.000 0.851 168 R HN 0.291 nan 8.270 nan 0.000 0.434 169 R N -0.305 120.217 120.500 0.037 0.000 2.092 169 R HA -0.018 4.392 4.340 0.116 0.000 0.231 169 R C 2.409 178.736 176.300 0.044 0.000 1.119 169 R CA 1.594 57.716 56.100 0.038 0.000 0.970 169 R CB -0.159 30.166 30.300 0.042 0.000 0.864 169 R HN 0.205 nan 8.270 nan 0.000 0.440 170 S N 0.936 116.662 115.700 0.043 0.000 2.402 170 S HA -0.079 4.461 4.470 0.116 0.000 0.229 170 S C 2.066 176.669 174.600 0.006 0.000 1.021 170 S CA 1.058 59.282 58.200 0.040 0.000 0.974 170 S CB -0.036 63.176 63.200 0.021 0.000 0.800 170 S HN 0.450 nan 8.310 nan 0.000 0.484 171 A N 1.488 124.311 122.820 0.004 0.000 1.933 171 A HA 0.010 4.400 4.320 0.116 0.000 0.218 171 A C 2.082 179.652 177.584 -0.023 0.000 1.175 171 A CA 1.062 53.080 52.037 -0.032 0.000 0.628 171 A CB -0.647 18.338 19.000 -0.026 0.000 0.814 171 A HN 0.448 nan 8.150 nan 0.000 0.444 172 L N -0.287 120.938 121.223 0.003 0.000 2.056 172 L HA -0.181 4.229 4.340 0.116 0.000 0.207 172 L C 2.204 179.093 176.870 0.032 0.000 1.078 172 L CA 1.140 55.989 54.840 0.015 0.000 0.749 172 L CB -0.606 41.465 42.059 0.021 0.000 0.901 172 L HN 0.361 nan 8.230 nan 0.000 0.433 173 N N 0.310 119.036 118.700 0.043 0.000 2.223 173 N HA -0.143 4.666 4.740 0.116 0.000 0.185 173 N C 1.839 177.403 175.510 0.090 0.000 1.016 173 N CA 1.408 54.499 53.050 0.069 0.000 0.863 173 N CB -0.263 38.274 38.487 0.085 0.000 0.983 173 N HN 0.319 nan 8.380 nan 0.000 0.429 174 A N 1.693 124.548 122.820 0.058 0.000 1.877 174 A HA -0.089 4.301 4.320 0.116 0.000 0.216 174 A C 2.122 179.822 177.584 0.193 0.000 1.186 174 A CA 0.921 53.032 52.037 0.123 0.000 0.620 174 A CB -0.446 18.477 19.000 -0.129 0.000 0.822 174 A HN 0.107 nan 8.150 nan 0.000 0.443 175 I N 0.044 120.663 120.570 0.081 0.000 2.226 175 I HA -0.228 4.012 4.170 0.116 0.000 0.245 175 I C 2.420 178.582 176.117 0.076 0.000 1.100 175 I CA 1.885 63.228 61.300 0.072 0.000 1.374 175 I CB -1.447 36.572 38.000 0.031 0.000 1.057 175 I HN 0.595 nan 8.210 nan 0.000 0.413 176 E N 1.286 121.528 120.200 0.069 0.000 2.110 176 E HA -0.181 4.239 4.350 0.116 0.000 0.193 176 E C 2.097 178.734 176.600 0.062 0.000 0.988 176 E CA 1.325 57.761 56.400 0.061 0.000 0.804 176 E CB 0.054 29.790 29.700 0.060 0.000 0.745 176 E HN 0.437 nan 8.360 nan 0.000 0.458 177 A N -0.280 122.589 122.820 0.081 0.000 2.235 177 A HA 0.193 4.582 4.320 0.116 0.000 0.208 177 A C 1.714 179.252 177.584 -0.077 0.000 1.172 177 A CA 1.061 53.119 52.037 0.035 0.000 0.786 177 A CB -0.365 18.690 19.000 0.091 0.000 0.804 177 A HN 0.512 nan 8.150 nan 0.000 0.479 178 G N -2.142 106.651 108.800 -0.011 0.000 2.176 178 G HA2 -0.239 3.791 3.960 0.116 0.000 0.232 178 G HA3 -0.239 3.791 3.960 0.116 0.000 0.232 178 G C 0.104 175.031 174.900 0.044 0.000 0.986 178 G CA -0.113 44.996 45.100 0.015 0.000 0.643 178 G HN 0.342 nan 8.290 nan 0.000 0.522 179 F N 1.895 121.848 119.950 0.004 0.000 2.607 179 F HA 0.190 4.780 4.527 0.106 0.000 0.374 179 F C 1.684 177.499 175.800 0.025 0.000 1.104 179 F CA 0.483 58.457 58.000 -0.045 0.000 1.296 179 F CB 0.596 39.488 39.000 -0.180 0.000 1.085 179 F HN 0.016 nan 8.300 nan 0.000 0.584 180 D N 1.815 122.407 120.400 0.321 0.000 2.224 180 D HA 0.074 4.784 4.640 0.116 0.000 0.205 180 D C 1.016 177.319 176.300 0.005 0.000 0.965 180 D CA 1.095 55.267 54.000 0.286 0.000 0.852 180 D CB 0.208 41.158 40.800 0.251 0.000 0.947 180 D HN 0.672 nan 8.370 nan 0.000 0.494 181 G N -0.075 108.407 108.800 -0.530 0.000 2.428 181 G HA2 0.455 4.485 3.960 0.116 0.000 0.304 181 G HA3 0.455 4.485 3.960 0.116 0.000 0.304 181 G C -1.766 172.393 174.900 -1.235 0.000 1.303 181 G CA -0.530 43.693 45.100 -1.462 0.000 0.825 181 G HN 0.102 nan 8.290 nan 0.000 0.484 182 I N -2.883 117.079 120.570 -1.013 0.000 3.074 182 I HA 0.903 5.143 4.170 0.116 0.000 0.310 182 I C -0.855 175.231 176.117 -0.052 0.000 1.153 182 I CA -1.207 59.856 61.300 -0.395 0.000 0.993 182 I CB 2.590 40.416 38.000 -0.290 0.000 1.237 182 I HN 0.656 nan 8.210 nan 0.000 0.443 183 E N 3.135 123.369 120.200 0.057 0.000 2.234 183 E HA 0.473 4.893 4.350 0.116 0.000 0.266 183 E C -1.472 175.158 176.600 0.050 0.000 0.877 183 E CA -0.846 55.618 56.400 0.107 0.000 0.758 183 E CB 1.692 31.529 29.700 0.228 0.000 1.170 183 E HN 0.614 nan 8.360 nan 0.000 0.415 184 I N 4.467 125.045 120.570 0.012 0.000 2.337 184 I HA 0.048 4.288 4.170 0.116 0.000 0.291 184 I C 0.168 176.349 176.117 0.106 0.000 1.046 184 I CA -0.277 61.048 61.300 0.041 0.000 1.324 184 I CB 0.288 38.231 38.000 -0.095 0.000 1.409 184 I HN 0.571 nan 8.210 nan 0.000 0.494 185 H N 6.391 125.515 119.070 0.089 0.000 3.089 185 H HA 0.307 4.934 4.556 0.118 0.000 0.262 185 H C 0.763 176.160 175.328 0.115 0.000 1.160 185 H CA -0.349 55.735 56.048 0.059 0.000 1.482 185 H CB 0.491 30.300 29.762 0.078 0.000 1.511 185 H HN 0.703 nan 8.280 nan 0.000 0.483 186 G N 3.188 112.178 108.800 0.317 0.000 3.899 186 G HA2 0.505 4.535 3.960 0.116 0.000 0.293 186 G HA3 0.505 4.535 3.960 0.116 0.000 0.293 186 G C 0.131 175.148 174.900 0.195 0.000 1.054 186 G CA 0.380 45.605 45.100 0.209 0.000 0.846 186 G HN 0.752 nan 8.290 nan 0.000 0.525 187 A N -0.775 122.228 122.820 0.306 0.000 2.578 187 A HA 0.711 5.101 4.320 0.116 0.000 0.255 187 A C 0.609 178.327 177.584 0.224 0.000 1.251 187 A CA -0.518 51.576 52.037 0.095 0.000 0.882 187 A CB 0.114 18.933 19.000 -0.302 0.000 1.416 187 A HN 0.645 nan 8.150 nan 0.000 0.462 188 H N -1.229 117.968 119.070 0.212 0.000 2.822 188 H HA -0.211 4.415 4.556 0.116 0.000 0.295 188 H C 1.219 176.310 175.328 -0.396 0.000 1.151 188 H CA 1.080 57.170 56.048 0.070 0.000 1.151 188 H CB -1.518 28.445 29.762 0.335 0.000 1.343 188 H HN 2.184 nan 8.280 nan 0.000 0.382 189 G N -1.828 106.866 108.800 -0.176 0.000 2.148 189 G HA2 -0.370 3.660 3.960 0.116 0.000 0.254 189 G HA3 -0.370 3.660 3.960 0.116 0.000 0.254 189 G C 0.033 174.714 174.900 -0.366 0.000 0.981 189 G CA 0.546 45.445 45.100 -0.336 0.000 0.670 189 G HN 0.520 nan 8.290 nan 0.000 0.528 190 Y N -1.182 119.134 120.300 0.028 0.000 2.286 190 Y HA 0.544 5.164 4.550 0.116 0.000 0.347 190 Y C 1.776 177.725 175.900 0.082 0.000 1.351 190 Y CA -0.596 57.537 58.100 0.054 0.000 1.640 190 Y CB -0.235 38.282 38.460 0.097 0.000 1.560 190 Y HN 0.044 nan 8.280 nan 0.000 0.574 191 L N 0.791 122.201 121.223 0.313 0.000 2.040 191 L HA -0.321 4.088 4.340 0.116 0.000 0.228 191 L C 1.801 178.858 176.870 0.312 0.000 1.092 191 L CA 1.997 56.962 54.840 0.209 0.000 0.805 191 L CB -1.042 41.050 42.059 0.054 0.000 0.905 191 L HN 0.744 nan 8.230 nan 0.000 0.443 192 I N -1.114 119.692 120.570 0.394 0.000 2.252 192 I HA -0.234 4.006 4.170 0.116 0.000 0.245 192 I C 2.068 178.387 176.117 0.337 0.000 1.102 192 I CA 1.495 63.068 61.300 0.455 0.000 1.385 192 I CB -0.443 37.737 38.000 0.301 0.000 1.064 192 I HN 0.322 nan 8.210 nan 0.000 0.414 193 D N 0.572 121.107 120.400 0.226 0.000 2.264 193 D HA -0.178 4.532 4.640 0.116 0.000 0.208 193 D C 2.136 178.492 176.300 0.094 0.000 0.966 193 D CA 1.043 55.126 54.000 0.139 0.000 0.864 193 D CB 0.083 40.933 40.800 0.082 0.000 0.933 193 D HN 0.314 nan 8.370 nan 0.000 0.499 194 Q N -1.505 118.351 119.800 0.093 0.000 2.369 194 Q HA -0.027 4.382 4.340 0.116 0.000 0.206 194 Q C 1.102 177.029 176.000 -0.121 0.000 0.963 194 Q CA 0.603 56.380 55.803 -0.042 0.000 0.894 194 Q CB 0.116 28.797 28.738 -0.095 0.000 0.965 194 Q HN 0.358 nan 8.270 nan 0.000 0.475 195 F N -0.868 119.066 119.950 -0.026 0.000 2.505 195 F HA 0.049 4.646 4.527 0.117 0.000 0.289 195 F C 1.639 177.469 175.800 0.050 0.000 1.101 195 F CA 0.332 58.330 58.000 -0.003 0.000 1.446 195 F CB 0.149 39.161 39.000 0.020 0.000 1.123 195 F HN -0.035 nan 8.300 nan 0.000 0.564 196 L N -0.234 121.133 121.223 0.240 0.000 1.988 196 L HA -0.125 4.285 4.340 0.116 0.000 0.207 196 L C 0.845 177.767 176.870 0.086 0.000 1.071 196 L CA 0.950 55.882 54.840 0.154 0.000 0.744 196 L CB -0.561 41.577 42.059 0.132 0.000 0.893 196 L HN -0.196 nan 8.230 nan 0.000 0.433 197 K N 2.209 122.642 120.400 0.055 0.000 2.395 197 K HA -0.059 4.331 4.320 0.116 0.000 0.283 197 K C 0.514 177.117 176.600 0.004 0.000 1.068 197 K CA 0.157 56.458 56.287 0.024 0.000 1.039 197 K CB 0.361 32.864 32.500 0.005 0.000 0.924 197 K HN 0.260 nan 8.250 nan 0.000 0.468 198 D N 2.207 122.615 120.400 0.013 0.000 2.351 198 D HA -0.119 4.591 4.640 0.116 0.000 0.216 198 D C 1.258 177.552 176.300 -0.010 0.000 0.968 198 D CA 0.993 54.994 54.000 0.003 0.000 0.899 198 D CB -0.140 40.667 40.800 0.012 0.000 0.907 198 D HN 0.573 nan 8.370 nan 0.000 0.514 199 G N -0.149 108.646 108.800 -0.009 0.000 2.650 199 G HA2 0.067 4.096 3.960 0.116 0.000 0.214 199 G HA3 0.067 4.096 3.960 0.116 0.000 0.214 199 G C 1.597 176.475 174.900 -0.035 0.000 1.136 199 G CA 0.328 45.420 45.100 -0.013 0.000 0.789 199 G HN 0.406 nan 8.290 nan 0.000 0.536 200 I N -1.071 119.466 120.570 -0.056 0.000 3.873 200 I HA 0.130 4.370 4.170 0.116 0.000 0.284 200 I C 0.418 176.461 176.117 -0.123 0.000 1.186 200 I CA -0.314 60.930 61.300 -0.093 0.000 1.362 200 I CB 0.165 38.095 38.000 -0.117 0.000 1.432 200 I HN -0.110 nan 8.210 nan 0.000 0.454 201 N N 3.295 121.922 118.700 -0.122 0.000 2.406 201 N HA -0.038 4.772 4.740 0.116 0.000 0.274 201 N C -0.590 174.864 175.510 -0.093 0.000 1.249 201 N CA 0.464 53.423 53.050 -0.152 0.000 0.951 201 N CB 0.389 38.813 38.487 -0.106 0.000 1.241 201 N HN 0.291 nan 8.380 nan 0.000 0.485 202 D N 1.928 122.266 120.400 -0.104 0.000 2.593 202 D HA 0.089 4.799 4.640 0.116 0.000 0.241 202 D C 0.116 176.385 176.300 -0.053 0.000 1.257 202 D CA -0.303 53.659 54.000 -0.063 0.000 0.828 202 D CB 0.005 40.770 40.800 -0.058 0.000 1.049 202 D HN 0.282 nan 8.370 nan 0.000 0.490 203 R N -0.129 120.336 120.500 -0.058 0.000 2.641 203 R HA 0.345 4.754 4.340 0.116 0.000 0.269 203 R C 1.059 177.366 176.300 0.012 0.000 1.074 203 R CA 0.506 56.592 56.100 -0.023 0.000 1.133 203 R CB 0.494 30.795 30.300 0.002 0.000 1.029 203 R HN 0.177 nan 8.270 nan 0.000 0.488 204 T N -3.319 111.249 114.554 0.022 0.000 3.085 204 T HA 0.032 4.452 4.350 0.116 0.000 0.264 204 T C 0.237 174.963 174.700 0.044 0.000 1.019 204 T CA -0.458 61.658 62.100 0.026 0.000 0.910 204 T CB -0.123 68.755 68.868 0.015 0.000 1.059 204 T HN 0.640 nan 8.240 nan 0.000 0.542 205 D N 1.575 122.019 120.400 0.074 0.000 2.530 205 D HA 0.075 4.785 4.640 0.116 0.000 0.282 205 D C 1.300 177.659 176.300 0.099 0.000 1.204 205 D CA -0.618 53.441 54.000 0.098 0.000 1.093 205 D CB 0.308 41.197 40.800 0.147 0.000 1.154 205 D HN 0.192 nan 8.370 nan 0.000 0.593 206 E N -0.893 119.365 120.200 0.097 0.000 2.512 206 E HA -0.144 4.276 4.350 0.116 0.000 0.195 206 E C 0.274 176.796 176.600 -0.131 0.000 1.083 206 E CA 0.419 56.803 56.400 -0.026 0.000 0.873 206 E CB -0.518 29.125 29.700 -0.095 0.000 0.897 206 E HN 0.553 nan 8.360 nan 0.000 0.514 207 Y N 0.237 120.595 120.300 0.098 0.000 2.531 207 Y HA 0.416 5.035 4.550 0.115 0.000 0.249 207 Y C 1.053 177.040 175.900 0.145 0.000 1.168 207 Y CA 0.088 58.285 58.100 0.162 0.000 1.226 207 Y CB 1.445 40.060 38.460 0.258 0.000 1.177 207 Y HN 0.111 nan 8.280 nan 0.000 0.527 208 G N -1.746 107.158 108.800 0.173 0.000 2.672 208 G HA2 0.528 4.558 3.960 0.116 0.000 0.292 208 G HA3 0.528 4.558 3.960 0.116 0.000 0.292 208 G C 0.171 175.104 174.900 0.054 0.000 1.375 208 G CA -0.188 44.971 45.100 0.098 0.000 0.890 208 G HN 0.325 nan 8.290 nan 0.000 0.476 209 G N 0.039 108.860 108.800 0.036 0.000 3.355 209 G HA2 0.052 4.081 3.960 0.116 0.000 0.247 209 G HA3 0.052 4.081 3.960 0.116 0.000 0.247 209 G C 0.972 175.887 174.900 0.024 0.000 1.818 209 G CA 0.763 45.878 45.100 0.024 0.000 1.309 209 G HN 2.244 nan 8.290 nan 0.000 0.546 210 S N 1.260 116.972 115.700 0.021 0.000 2.600 210 S HA 0.603 5.143 4.470 0.116 0.000 0.265 210 S C 1.675 176.291 174.600 0.027 0.000 1.325 210 S CA 0.223 58.435 58.200 0.019 0.000 1.002 210 S CB 1.371 64.577 63.200 0.011 0.000 0.921 210 S HN 0.905 nan 8.310 nan 0.000 0.554 211 L N 1.128 122.366 121.223 0.026 0.000 2.081 211 L HA -0.181 4.228 4.340 0.116 0.000 0.212 211 L C 2.993 179.883 176.870 0.033 0.000 1.080 211 L CA 1.745 56.605 54.840 0.033 0.000 0.754 211 L CB -1.111 40.965 42.059 0.029 0.000 0.893 211 L HN 0.966 nan 8.230 nan 0.000 0.433 212 A N 0.382 123.213 122.820 0.018 0.000 1.845 212 A HA -0.243 4.147 4.320 0.116 0.000 0.215 212 A C 2.026 179.610 177.584 -0.001 0.000 1.195 212 A CA 2.150 54.190 52.037 0.005 0.000 0.616 212 A CB -0.685 18.310 19.000 -0.008 0.000 0.832 212 A HN 0.436 nan 8.150 nan 0.000 0.443 213 N N -0.142 118.555 118.700 -0.004 0.000 2.069 213 N HA -0.154 4.656 4.740 0.116 0.000 0.191 213 N C 1.733 177.283 175.510 0.067 0.000 1.031 213 N CA 1.590 54.630 53.050 -0.016 0.000 0.852 213 N CB -0.485 38.002 38.487 0.000 0.000 1.018 213 N HN 0.519 nan 8.380 nan 0.000 0.423 214 R N -0.445 120.115 120.500 0.100 0.000 2.193 214 R HA 0.062 4.471 4.340 0.116 0.000 0.229 214 R C 1.476 177.887 176.300 0.185 0.000 1.110 214 R CA 0.733 56.933 56.100 0.166 0.000 0.988 214 R CB -0.217 30.151 30.300 0.113 0.000 0.871 214 R HN 0.254 nan 8.270 nan 0.000 0.458 215 C N -0.195 119.172 119.300 0.111 0.000 2.696 215 C HA 0.120 4.649 4.460 0.116 0.000 0.264 215 C C 2.207 177.240 174.990 0.071 0.000 1.288 215 C CA -0.431 58.640 59.018 0.089 0.000 1.717 215 C CB -0.430 27.338 27.740 0.047 0.000 1.893 215 C HN 0.446 nan 8.230 nan 0.000 0.577 216 K N 0.947 121.386 120.400 0.065 0.000 2.009 216 K HA -0.208 4.181 4.320 0.116 0.000 0.210 216 K C 1.834 178.501 176.600 0.113 0.000 1.049 216 K CA 1.747 58.034 56.287 0.000 0.000 0.929 216 K CB -0.371 31.982 32.500 -0.245 0.000 0.714 216 K HN 0.377 nan 8.250 nan 0.000 0.440 217 F N 1.691 121.687 119.950 0.076 0.000 2.065 217 F HA -0.238 4.359 4.527 0.118 0.000 0.298 217 F C 2.042 177.748 175.800 -0.156 0.000 1.112 217 F CA 1.705 59.646 58.000 -0.099 0.000 1.212 217 F CB -0.419 38.260 39.000 -0.535 0.000 0.975 217 F HN 0.088 nan 8.300 nan 0.000 0.476 218 I N -0.776 119.698 120.570 -0.159 0.000 2.394 218 I HA -0.281 3.959 4.170 0.116 0.000 0.251 218 I C 1.970 177.934 176.117 -0.255 0.000 1.136 218 I CA 1.682 62.807 61.300 -0.290 0.000 1.425 218 I CB -0.417 37.523 38.000 -0.101 0.000 1.079 218 I HN 0.188 nan 8.210 nan 0.000 0.425 219 T N 0.650 115.116 114.554 -0.146 0.000 2.777 219 T HA -0.207 4.213 4.350 0.116 0.000 0.266 219 T C 1.747 176.356 174.700 -0.152 0.000 1.040 219 T CA 1.470 63.501 62.100 -0.116 0.000 1.141 219 T CB -0.201 68.629 68.868 -0.063 0.000 0.868 219 T HN 0.496 nan 8.240 nan 0.000 0.444 220 Q N 0.315 120.013 119.800 -0.170 0.000 2.167 220 Q HA -0.027 4.383 4.340 0.116 0.000 0.202 220 Q C 2.519 178.361 176.000 -0.263 0.000 0.970 220 Q CA 0.898 56.601 55.803 -0.166 0.000 0.855 220 Q CB -0.319 28.362 28.738 -0.095 0.000 0.911 220 Q HN 0.351 nan 8.270 nan 0.000 0.438 221 V N 0.167 119.809 119.914 -0.452 0.000 2.323 221 V HA -0.201 3.989 4.120 0.116 0.000 0.244 221 V C 2.206 178.082 176.094 -0.365 0.000 1.041 221 V CA 1.318 63.286 62.300 -0.553 0.000 1.025 221 V CB -0.339 30.896 31.823 -0.980 0.000 0.656 221 V HN 0.163 nan 8.190 nan 0.000 0.451 222 V N -0.224 119.509 119.914 -0.302 0.000 2.307 222 V HA -0.279 3.911 4.120 0.116 0.000 0.245 222 V C 2.478 178.488 176.094 -0.139 0.000 1.045 222 V CA 2.176 64.357 62.300 -0.199 0.000 1.024 222 V CB -0.714 31.014 31.823 -0.158 0.000 0.651 222 V HN 0.545 nan 8.190 nan 0.000 0.449 223 Q N 0.872 120.597 119.800 -0.125 0.000 2.061 223 Q HA -0.172 4.238 4.340 0.116 0.000 0.204 223 Q C 2.135 178.086 176.000 -0.081 0.000 0.984 223 Q CA 2.414 58.166 55.803 -0.086 0.000 0.846 223 Q CB -0.785 27.909 28.738 -0.074 0.000 0.902 223 Q HN 0.575 nan 8.270 nan 0.000 0.421 224 A N -0.128 122.632 122.820 -0.101 0.000 1.883 224 A HA -0.168 4.221 4.320 0.116 0.000 0.217 224 A C 2.210 179.756 177.584 -0.062 0.000 1.186 224 A CA 2.477 54.468 52.037 -0.077 0.000 0.624 224 A CB -1.234 17.713 19.000 -0.088 0.000 0.822 224 A HN 0.536 nan 8.150 nan 0.000 0.444 225 V N -2.764 117.102 119.914 -0.079 0.000 2.548 225 V HA -0.105 4.085 4.120 0.116 0.000 0.249 225 V C 2.153 178.211 176.094 -0.060 0.000 1.055 225 V CA 1.776 64.039 62.300 -0.061 0.000 1.065 225 V CB -1.115 30.665 31.823 -0.072 0.000 0.681 225 V HN 0.187 nan 8.190 nan 0.000 0.462 226 V N 1.262 121.137 119.914 -0.065 0.000 2.295 226 V HA -0.214 3.976 4.120 0.116 0.000 0.246 226 V C 2.883 178.954 176.094 -0.039 0.000 1.049 226 V CA 2.601 64.870 62.300 -0.051 0.000 1.024 226 V CB -0.791 31.004 31.823 -0.046 0.000 0.648 226 V HN 0.646 nan 8.190 nan 0.000 0.447 227 S N 0.000 115.678 115.700 -0.037 0.000 2.402 227 S HA -0.109 4.431 4.470 0.116 0.000 0.229 227 S C 2.128 176.713 174.600 -0.024 0.000 1.021 227 S CA 1.245 59.428 58.200 -0.028 0.000 0.974 227 S CB -0.354 62.830 63.200 -0.026 0.000 0.800 227 S HN 0.649 nan 8.310 nan 0.000 0.484 228 A N 1.687 124.491 122.820 -0.026 0.000 1.872 228 A HA 0.110 4.499 4.320 0.116 0.000 0.214 228 A C 1.955 179.526 177.584 -0.022 0.000 1.187 228 A CA 1.328 53.353 52.037 -0.020 0.000 0.614 228 A CB -0.413 18.576 19.000 -0.018 0.000 0.826 228 A HN 0.656 nan 8.150 nan 0.000 0.442 229 I N -5.520 115.031 120.570 -0.032 0.000 4.338 229 I HA 0.552 4.792 4.170 0.116 0.000 0.329 229 I C 0.593 176.690 176.117 -0.034 0.000 1.378 229 I CA 0.147 61.427 61.300 -0.034 0.000 1.170 229 I CB 0.339 38.310 38.000 -0.049 0.000 1.206 229 I HN 0.484 nan 8.210 nan 0.000 0.432 230 G N 1.762 110.542 108.800 -0.033 0.000 3.190 230 G HA2 0.009 4.039 3.960 0.116 0.000 0.686 230 G HA3 0.009 4.039 3.960 0.116 0.000 0.686 230 G C 0.586 175.471 174.900 -0.024 0.000 1.033 230 G CA -0.290 44.793 45.100 -0.028 0.000 0.797 230 G HN 0.618 nan 8.290 nan 0.000 0.567 231 A N 2.222 125.031 122.820 -0.018 0.000 1.915 231 A HA -0.146 4.244 4.320 0.116 0.000 0.220 231 A C 2.198 179.796 177.584 0.023 0.000 1.198 231 A CA 2.886 54.920 52.037 -0.005 0.000 0.647 231 A CB -0.717 18.283 19.000 0.001 0.000 0.825 231 A HN 1.979 nan 8.150 nan 0.000 0.456 232 D N -1.363 119.052 120.400 0.026 0.000 2.354 232 D HA -0.150 4.560 4.640 0.116 0.000 0.216 232 D C 1.483 177.894 176.300 0.185 0.000 0.970 232 D CA 1.124 55.164 54.000 0.066 0.000 0.905 232 D CB -0.229 40.559 40.800 -0.019 0.000 0.903 232 D HN 0.517 nan 8.370 nan 0.000 0.508 233 R N -0.052 120.518 120.500 0.116 0.000 2.586 233 R HA 0.302 4.711 4.340 0.116 0.000 0.336 233 R C -0.900 175.317 176.300 -0.137 0.000 1.060 233 R CA -0.218 55.937 56.100 0.092 0.000 1.079 233 R CB 1.318 31.615 30.300 -0.005 0.000 1.317 233 R HN 0.104 nan 8.270 nan 0.000 0.568 234 V N 0.115 120.035 119.914 0.009 0.000 2.588 234 V HA 0.597 4.787 4.120 0.116 0.000 0.304 234 V C 0.197 176.231 176.094 -0.101 0.000 1.042 234 V CA -0.937 61.324 62.300 -0.064 0.000 0.877 234 V CB 1.886 33.657 31.823 -0.086 0.000 0.996 234 V HN 0.277 nan 8.190 nan 0.000 0.425 235 G N 2.730 111.403 108.800 -0.211 0.000 2.482 235 G HA2 0.700 4.729 3.960 0.116 0.000 0.317 235 G HA3 0.700 4.729 3.960 0.116 0.000 0.317 235 G C -1.451 173.219 174.900 -0.384 0.000 1.241 235 G CA -0.618 44.007 45.100 -0.792 0.000 0.967 235 G HN 0.561 nan 8.290 nan 0.000 0.482 236 V N 1.000 120.714 119.914 -0.334 0.000 2.531 236 V HA 0.598 4.788 4.120 0.116 0.000 0.301 236 V C -0.034 176.031 176.094 -0.049 0.000 1.034 236 V CA -0.913 61.302 62.300 -0.142 0.000 0.865 236 V CB 1.689 33.423 31.823 -0.148 0.000 0.995 236 V HN 0.843 nan 8.190 nan 0.000 0.424 237 R N 3.467 123.944 120.500 -0.039 0.000 2.445 237 R HA 0.845 5.254 4.340 0.116 0.000 0.308 237 R C -0.989 175.242 176.300 -0.115 0.000 0.961 237 R CA -0.364 55.672 56.100 -0.108 0.000 0.862 237 R CB 1.845 31.986 30.300 -0.265 0.000 1.144 237 R HN 0.726 nan 8.270 nan 0.000 0.447 238 V N 0.374 120.218 119.914 -0.118 0.000 3.160 238 V HA 0.782 4.972 4.120 0.116 0.000 0.310 238 V C -0.963 175.098 176.094 -0.056 0.000 1.181 238 V CA -0.585 61.681 62.300 -0.056 0.000 1.047 238 V CB 2.307 34.125 31.823 -0.008 0.000 1.068 238 V HN 0.857 nan 8.190 nan 0.000 0.441 239 S N -0.548 115.156 115.700 0.008 0.000 2.386 239 S HA 0.500 5.040 4.470 0.116 0.000 0.152 239 S C -2.385 172.261 174.600 0.078 0.000 1.511 239 S CA -0.766 57.469 58.200 0.059 0.000 1.246 239 S CB 1.069 64.351 63.200 0.136 0.000 1.338 239 S HN 0.600 nan 8.310 nan 0.000 0.409 240 P HA -0.021 nan 4.420 nan 0.000 0.216 240 P C 1.083 178.425 177.300 0.069 0.000 1.153 240 P CA 1.609 64.749 63.100 0.068 0.000 0.858 240 P CB 0.070 31.811 31.700 0.068 0.000 0.789 241 A N -1.284 121.582 122.820 0.076 0.000 2.532 241 A HA 0.208 4.598 4.320 0.116 0.000 0.273 241 A C 0.315 177.948 177.584 0.081 0.000 1.342 241 A CA 0.012 52.093 52.037 0.073 0.000 0.929 241 A CB -0.644 18.397 19.000 0.069 0.000 1.051 241 A HN 0.011 nan 8.150 nan 0.000 0.521 242 I N 0.652 121.279 120.570 0.095 0.000 2.362 242 I HA 0.277 4.517 4.170 0.116 0.000 0.289 242 I C -0.781 175.398 176.117 0.104 0.000 0.994 242 I CA -0.385 60.981 61.300 0.110 0.000 1.158 242 I CB 1.600 39.695 38.000 0.158 0.000 1.315 242 I HN 0.086 nan 8.210 nan 0.000 0.451 243 D N 4.833 125.301 120.400 0.113 0.000 2.427 243 D HA 0.030 4.740 4.640 0.116 0.000 0.224 243 D C 0.303 176.671 176.300 0.113 0.000 1.157 243 D CA -0.054 54.011 54.000 0.108 0.000 0.828 243 D CB -0.158 40.723 40.800 0.135 0.000 0.974 243 D HN 0.437 nan 8.370 nan 0.000 0.498 244 Y N 1.498 121.717 120.300 -0.134 0.000 2.717 244 Y HA -0.026 4.593 4.550 0.115 0.000 0.330 244 Y C 1.013 176.451 175.900 -0.770 0.000 1.217 244 Y CA -0.310 57.520 58.100 -0.450 0.000 1.506 244 Y CB 0.315 38.577 38.460 -0.331 0.000 1.268 244 Y HN -0.020 nan 8.280 nan 0.000 0.561 245 L N 6.328 126.517 121.223 -1.722 0.000 3.608 245 L HA -0.355 4.054 4.340 0.116 0.000 0.422 245 L C -0.163 176.264 176.870 -0.739 0.000 1.260 245 L CA 0.658 54.533 54.840 -1.608 0.000 0.889 245 L CB -1.679 39.570 42.059 -1.350 0.000 1.821 245 L HN 0.859 nan 8.230 nan 0.000 0.884 246 D N -1.894 118.316 120.400 -0.317 0.000 2.811 246 D HA -0.215 4.494 4.640 0.116 0.000 0.231 246 D C 0.878 177.118 176.300 -0.099 0.000 1.157 246 D CA 1.482 55.456 54.000 -0.044 0.000 0.716 246 D CB -0.581 40.215 40.800 -0.007 0.000 1.077 246 D HN 0.736 nan 8.370 nan 0.000 0.428 247 A N 0.208 122.948 122.820 -0.133 0.000 3.157 247 A HA 0.498 4.888 4.320 0.116 0.000 0.276 247 A C 0.486 178.058 177.584 -0.019 0.000 1.524 247 A CA -0.334 51.647 52.037 -0.094 0.000 1.236 247 A CB 0.035 18.956 19.000 -0.131 0.000 1.173 247 A HN 0.275 nan 8.150 nan 0.000 0.595 248 M N 0.732 120.334 119.600 0.002 0.000 2.528 248 M HA 0.395 4.945 4.480 0.116 0.000 0.318 248 M C -1.139 175.174 176.300 0.022 0.000 1.195 248 M CA -0.426 54.890 55.300 0.027 0.000 1.000 248 M CB 1.433 34.059 32.600 0.044 0.000 1.615 248 M HN 0.507 nan 8.290 nan 0.000 0.469 249 D N 0.132 120.550 120.400 0.030 0.000 2.819 249 D HA 0.230 4.939 4.640 0.116 0.000 0.232 249 D C 0.311 176.629 176.300 0.029 0.000 1.160 249 D CA -0.119 53.897 54.000 0.028 0.000 0.858 249 D CB 2.012 42.832 40.800 0.033 0.000 1.610 249 D HN 0.778 nan 8.370 nan 0.000 0.481 250 S N 2.654 118.369 115.700 0.025 0.000 2.423 250 S HA -0.105 4.435 4.470 0.116 0.000 0.231 250 S C 0.846 175.462 174.600 0.026 0.000 1.014 250 S CA 0.572 58.787 58.200 0.024 0.000 0.965 250 S CB 0.052 63.264 63.200 0.019 0.000 0.785 250 S HN 0.459 nan 8.310 nan 0.000 0.495 251 N N 1.312 120.029 118.700 0.028 0.000 2.750 251 N HA 0.372 5.181 4.740 0.116 0.000 0.253 251 N C -2.684 172.847 175.510 0.035 0.000 1.408 251 N CA -1.842 51.225 53.050 0.029 0.000 0.780 251 N CB 1.530 40.032 38.487 0.026 0.000 1.191 251 N HN -0.037 nan 8.380 nan 0.000 0.511 252 P HA -0.163 nan 4.420 nan 0.000 0.215 252 P C 1.645 178.973 177.300 0.047 0.000 1.157 252 P CA 0.680 63.807 63.100 0.045 0.000 0.874 252 P CB 0.472 32.201 31.700 0.048 0.000 0.790 253 L N -0.915 120.334 121.223 0.043 0.000 2.093 253 L HA -0.070 4.340 4.340 0.116 0.000 0.208 253 L C 2.364 179.258 176.870 0.040 0.000 1.085 253 L CA 1.970 56.836 54.840 0.043 0.000 0.755 253 L CB -1.646 40.435 42.059 0.036 0.000 0.904 253 L HN -0.098 nan 8.230 nan 0.000 0.435 254 S N -0.985 114.737 115.700 0.036 0.000 2.368 254 S HA -0.144 4.396 4.470 0.116 0.000 0.224 254 S C 2.002 176.625 174.600 0.038 0.000 1.029 254 S CA 1.331 59.551 58.200 0.033 0.000 0.988 254 S CB -0.503 62.715 63.200 0.029 0.000 0.838 254 S HN 0.463 nan 8.310 nan 0.000 0.462 255 L N 1.883 123.131 121.223 0.041 0.000 2.042 255 L HA 0.104 4.513 4.340 0.116 0.000 0.210 255 L C 2.259 179.159 176.870 0.050 0.000 1.076 255 L CA 2.365 57.233 54.840 0.046 0.000 0.749 255 L CB -1.378 40.711 42.059 0.048 0.000 0.893 255 L HN 0.363 nan 8.230 nan 0.000 0.432 256 G N -0.667 108.165 108.800 0.053 0.000 2.408 256 G HA2 -0.201 3.829 3.960 0.116 0.000 0.217 256 G HA3 -0.201 3.829 3.960 0.116 0.000 0.217 256 G C 1.468 176.404 174.900 0.061 0.000 1.150 256 G CA 0.790 45.927 45.100 0.060 0.000 0.776 256 G HN 0.347 nan 8.290 nan 0.000 0.542 257 L N 1.213 122.469 121.223 0.054 0.000 2.109 257 L HA 0.199 4.609 4.340 0.116 0.000 0.207 257 L C 3.196 180.097 176.870 0.052 0.000 1.086 257 L CA 1.412 56.284 54.840 0.053 0.000 0.760 257 L CB -1.100 40.984 42.059 0.041 0.000 0.910 257 L HN 0.288 nan 8.230 nan 0.000 0.437 258 A N -1.184 121.663 122.820 0.045 0.000 1.933 258 A HA -0.148 4.241 4.320 0.116 0.000 0.218 258 A C 2.408 180.018 177.584 0.043 0.000 1.175 258 A CA 1.832 53.893 52.037 0.040 0.000 0.628 258 A CB -0.795 18.227 19.000 0.037 0.000 0.814 258 A HN 0.216 nan 8.150 nan 0.000 0.444 259 V N -0.495 119.446 119.914 0.046 0.000 2.358 259 V HA -0.199 3.991 4.120 0.116 0.000 0.246 259 V C 2.565 178.689 176.094 0.050 0.000 1.047 259 V CA 1.862 64.186 62.300 0.040 0.000 1.035 259 V CB -0.537 31.307 31.823 0.035 0.000 0.658 259 V HN 0.374 nan 8.190 nan 0.000 0.452 260 V N 0.109 120.067 119.914 0.072 0.000 2.407 260 V HA -0.282 3.908 4.120 0.116 0.000 0.248 260 V C 2.458 178.633 176.094 0.135 0.000 1.055 260 V CA 2.305 64.680 62.300 0.126 0.000 1.049 260 V CB -0.553 31.360 31.823 0.149 0.000 0.662 260 V HN 0.710 nan 8.190 nan 0.000 0.455 261 E N 0.161 120.413 120.200 0.086 0.000 2.077 261 E HA -0.280 4.140 4.350 0.116 0.000 0.193 261 E C 2.379 179.013 176.600 0.056 0.000 0.989 261 E CA 1.299 57.737 56.400 0.064 0.000 0.800 261 E CB 0.012 29.737 29.700 0.042 0.000 0.746 261 E HN 0.385 nan 8.360 nan 0.000 0.452 262 R N 0.376 120.905 120.500 0.047 0.000 2.081 262 R HA -0.017 4.393 4.340 0.116 0.000 0.235 262 R C 2.413 178.738 176.300 0.043 0.000 1.131 262 R CA 1.021 57.139 56.100 0.030 0.000 0.960 262 R CB -0.514 29.793 30.300 0.012 0.000 0.856 262 R HN 0.273 nan 8.270 nan 0.000 0.436 263 L N 0.459 121.727 121.223 0.075 0.000 2.083 263 L HA -0.175 4.235 4.340 0.116 0.000 0.209 263 L C 1.656 178.620 176.870 0.156 0.000 1.083 263 L CA 1.055 55.966 54.840 0.117 0.000 0.752 263 L CB -0.510 41.640 42.059 0.152 0.000 0.899 263 L HN 0.233 nan 8.230 nan 0.000 0.433 264 N N 0.498 119.286 118.700 0.147 0.000 2.120 264 N HA -0.154 4.655 4.740 0.116 0.000 0.188 264 N C 1.804 177.334 175.510 0.034 0.000 1.024 264 N CA 1.233 54.328 53.050 0.075 0.000 0.852 264 N CB -0.069 38.447 38.487 0.049 0.000 1.003 264 N HN 0.325 nan 8.380 nan 0.000 0.424 265 K N 0.595 121.013 120.400 0.031 0.000 2.057 265 K HA 0.071 4.461 4.320 0.116 0.000 0.206 265 K C 2.070 178.675 176.600 0.008 0.000 1.050 265 K CA 0.659 56.953 56.287 0.012 0.000 0.935 265 K CB -0.074 32.431 32.500 0.008 0.000 0.715 265 K HN 0.121 nan 8.250 nan 0.000 0.439 266 I N 1.521 122.099 120.570 0.013 0.000 2.264 266 I HA -0.343 3.896 4.170 0.116 0.000 0.248 266 I C 2.355 178.476 176.117 0.006 0.000 1.111 266 I CA 1.411 62.713 61.300 0.003 0.000 1.382 266 I CB -0.269 37.731 38.000 -0.001 0.000 1.060 266 I HN 0.267 nan 8.210 nan 0.000 0.418 267 Q N 0.068 119.880 119.800 0.020 0.000 2.046 267 Q HA -0.216 4.193 4.340 0.116 0.000 0.200 267 Q C 2.317 178.313 176.000 -0.006 0.000 0.975 267 Q CA 1.271 57.081 55.803 0.012 0.000 0.836 267 Q CB -0.298 28.449 28.738 0.015 0.000 0.896 267 Q HN 0.378 nan 8.270 nan 0.000 0.428 268 L N 0.749 121.967 121.223 -0.008 0.000 1.970 268 L HA -0.254 4.155 4.340 0.116 0.000 0.212 268 L C 2.593 179.455 176.870 -0.013 0.000 1.071 268 L CA 2.818 57.649 54.840 -0.014 0.000 0.751 268 L CB -1.272 40.779 42.059 -0.013 0.000 0.889 268 L HN 0.460 nan 8.230 nan 0.000 0.432 269 H N -2.598 116.466 119.070 -0.010 0.000 2.457 269 H HA -0.013 4.613 4.556 0.116 0.000 0.297 269 H C 2.210 177.529 175.328 -0.014 0.000 1.092 269 H CA 1.694 57.735 56.048 -0.012 0.000 1.309 269 H CB -0.842 28.912 29.762 -0.012 0.000 1.382 269 H HN 0.504 nan 8.280 nan 0.000 0.535 270 S N -0.714 114.978 115.700 -0.013 0.000 2.575 270 S HA 0.357 4.897 4.470 0.116 0.000 0.215 270 S C 2.108 176.699 174.600 -0.016 0.000 0.966 270 S CA 0.690 58.881 58.200 -0.015 0.000 0.911 270 S CB -0.063 63.128 63.200 -0.015 0.000 0.780 270 S HN 1.329 nan 8.310 nan 0.000 0.514 271 G N 1.666 110.456 108.800 -0.017 0.000 2.233 271 G HA2 -0.250 3.779 3.960 0.116 0.000 0.270 271 G HA3 -0.250 3.779 3.960 0.116 0.000 0.270 271 G C 0.056 174.943 174.900 -0.022 0.000 1.011 271 G CA 0.699 45.788 45.100 -0.020 0.000 0.762 271 G HN 0.665 nan 8.290 nan 0.000 0.511 272 S N -1.386 114.303 115.700 -0.018 0.000 2.537 272 S HA 0.634 5.173 4.470 0.116 0.000 0.270 272 S C -0.300 174.296 174.600 -0.005 0.000 1.142 272 S CA -0.681 57.509 58.200 -0.017 0.000 0.870 272 S CB 1.135 64.323 63.200 -0.019 0.000 1.112 272 S HN 0.411 nan 8.310 nan 0.000 0.466 273 K N 2.471 122.871 120.400 -0.000 0.000 2.098 273 K HA 0.503 4.893 4.320 0.116 0.000 0.261 273 K C -0.185 176.453 176.600 0.063 0.000 0.987 273 K CA -0.630 55.672 56.287 0.025 0.000 0.916 273 K CB 0.761 33.267 32.500 0.010 0.000 1.039 273 K HN 0.530 nan 8.250 nan 0.000 0.455 274 L N 1.135 122.427 121.223 0.115 0.000 2.468 274 L HA -0.005 4.405 4.340 0.116 0.000 0.253 274 L C 1.636 178.589 176.870 0.138 0.000 1.237 274 L CA 0.086 54.990 54.840 0.107 0.000 0.823 274 L CB 0.336 42.464 42.059 0.114 0.000 1.124 274 L HN 0.850 nan 8.230 nan 0.000 0.504 275 A N 0.807 123.688 122.820 0.102 0.000 1.969 275 A HA -0.002 4.388 4.320 0.116 0.000 0.218 275 A C 0.135 177.887 177.584 0.280 0.000 1.169 275 A CA 1.572 53.735 52.037 0.210 0.000 0.635 275 A CB -0.287 18.915 19.000 0.336 0.000 0.810 275 A HN 0.763 nan 8.150 nan 0.000 0.445 276 Y N -5.531 114.855 120.300 0.144 0.000 2.927 276 Y HA 0.513 5.129 4.550 0.110 0.000 0.392 276 Y C -1.609 174.256 175.900 -0.059 0.000 1.159 276 Y CA -2.037 56.121 58.100 0.097 0.000 1.220 276 Y CB -0.063 38.382 38.460 -0.026 0.000 1.506 276 Y HN 0.187 nan 8.280 nan 0.000 0.481 277 L N 2.674 123.925 121.223 0.046 0.000 2.317 277 L HA 0.707 5.116 4.340 0.116 0.000 0.281 277 L C -1.363 175.510 176.870 0.005 0.000 1.024 277 L CA -0.475 54.240 54.840 -0.209 0.000 0.810 277 L CB 1.293 42.993 42.059 -0.598 0.000 1.240 277 L HN 0.857 nan 8.230 nan 0.000 0.427 278 H N 4.217 123.228 119.070 -0.098 0.000 2.727 278 H HA 0.672 5.301 4.556 0.122 0.000 0.330 278 H C -1.682 173.495 175.328 -0.251 0.000 0.986 278 H CA -0.711 55.221 56.048 -0.193 0.000 1.251 278 H CB 1.325 31.118 29.762 0.052 0.000 1.493 278 H HN 0.412 nan 8.280 nan 0.000 0.515 279 V N 4.777 124.562 119.914 -0.216 0.000 2.540 279 V HA 0.326 4.515 4.120 0.116 0.000 0.302 279 V C 0.361 176.379 176.094 -0.127 0.000 1.035 279 V CA -0.825 61.377 62.300 -0.163 0.000 0.873 279 V CB 1.967 33.790 31.823 -0.001 0.000 0.992 279 V HN 0.806 nan 8.190 nan 0.000 0.428 280 T N 4.491 118.991 114.554 -0.090 0.000 2.771 280 T HA 0.320 4.739 4.350 0.116 0.000 0.291 280 T C -0.235 174.512 174.700 0.078 0.000 0.954 280 T CA 0.003 62.105 62.100 0.004 0.000 1.045 280 T CB 0.907 69.848 68.868 0.122 0.000 0.917 280 T HN 0.778 nan 8.240 nan 0.000 0.484 281 Q N 4.184 124.046 119.800 0.103 0.000 2.230 281 Q HA 0.306 4.715 4.340 0.116 0.000 0.253 281 Q C -1.910 174.129 176.000 0.065 0.000 0.919 281 Q CA -2.158 53.709 55.803 0.106 0.000 0.908 281 Q CB 1.444 30.272 28.738 0.150 0.000 1.245 281 Q HN 0.257 nan 8.270 nan 0.000 0.437 282 P HA -0.123 nan 4.420 nan 0.000 0.211 282 P C -0.738 176.570 177.300 0.014 0.000 1.179 282 P CA 0.650 63.772 63.100 0.036 0.000 0.910 282 P CB 0.255 31.982 31.700 0.045 0.000 0.785 296 G N 0.890 109.693 108.800 0.005 0.000 2.511 296 G HA2 -0.063 3.967 3.960 0.116 0.000 0.217 296 G HA3 -0.063 3.967 3.960 0.116 0.000 0.217 296 G C 0.974 175.879 174.900 0.009 0.000 1.133 296 G CA 0.967 46.071 45.100 0.007 0.000 0.792 296 G HN 0.606 nan 8.290 nan 0.000 0.539 297 S N 0.602 116.307 115.700 0.008 0.000 2.371 297 S HA -0.040 4.499 4.470 0.116 0.000 0.224 297 S C 2.200 176.805 174.600 0.009 0.000 1.029 297 S CA 0.876 59.083 58.200 0.011 0.000 0.978 297 S CB -0.089 63.118 63.200 0.011 0.000 0.833 297 S HN 0.323 nan 8.310 nan 0.000 0.466 298 E N 1.194 121.395 120.200 0.002 0.000 2.152 298 E HA -0.066 4.354 4.350 0.116 0.000 0.192 298 E C 2.414 179.015 176.600 0.001 0.000 0.983 298 E CA 1.250 57.647 56.400 -0.006 0.000 0.818 298 E CB -0.411 29.279 29.700 -0.017 0.000 0.758 298 E HN 0.759 nan 8.360 nan 0.000 0.467 299 E N 1.548 121.751 120.200 0.005 0.000 2.152 299 E HA -0.164 4.256 4.350 0.116 0.000 0.192 299 E C 1.763 178.371 176.600 0.013 0.000 0.983 299 E CA 1.261 57.666 56.400 0.008 0.000 0.818 299 E CB -0.522 29.183 29.700 0.008 0.000 0.758 299 E HN 0.438 nan 8.360 nan 0.000 0.467 300 E N -0.165 120.044 120.200 0.015 0.000 2.072 300 E HA -0.208 4.212 4.350 0.116 0.000 0.190 300 E C 2.036 178.651 176.600 0.026 0.000 0.982 300 E CA 1.106 57.518 56.400 0.019 0.000 0.803 300 E CB 0.060 29.772 29.700 0.019 0.000 0.755 300 E HN 0.455 nan 8.360 nan 0.000 0.453 301 E N 0.506 120.722 120.200 0.027 0.000 2.106 301 E HA -0.158 4.262 4.350 0.116 0.000 0.192 301 E C 1.989 178.619 176.600 0.049 0.000 0.984 301 E CA 0.993 57.417 56.400 0.039 0.000 0.806 301 E CB -0.298 29.422 29.700 0.033 0.000 0.750 301 E HN 0.372 nan 8.360 nan 0.000 0.458 302 A N 1.972 124.815 122.820 0.037 0.000 1.933 302 A HA -0.188 4.202 4.320 0.116 0.000 0.218 302 A C 2.145 179.752 177.584 0.037 0.000 1.175 302 A CA 1.192 53.257 52.037 0.045 0.000 0.628 302 A CB -0.267 18.751 19.000 0.030 0.000 0.814 302 A HN 0.033 nan 8.150 nan 0.000 0.444 303 R N -0.452 120.064 120.500 0.026 0.000 2.070 303 R HA -0.079 4.331 4.340 0.116 0.000 0.233 303 R C 2.203 178.513 176.300 0.017 0.000 1.137 303 R CA 1.229 57.339 56.100 0.016 0.000 0.945 303 R CB -1.363 28.946 30.300 0.015 0.000 0.845 303 R HN 0.569 nan 8.270 nan 0.000 0.430 304 L N 0.861 122.103 121.223 0.031 0.000 1.990 304 L HA -0.207 4.203 4.340 0.116 0.000 0.213 304 L C 2.055 178.953 176.870 0.046 0.000 1.072 304 L CA 1.960 56.824 54.840 0.040 0.000 0.755 304 L CB -0.579 41.512 42.059 0.053 0.000 0.889 304 L HN 0.153 nan 8.230 nan 0.000 0.432 305 M N -0.390 119.254 119.600 0.073 0.000 2.108 305 M HA -0.221 4.328 4.480 0.116 0.000 0.261 305 M C 2.355 178.624 176.300 -0.051 0.000 1.066 305 M CA 1.748 57.113 55.300 0.109 0.000 1.107 305 M CB -1.347 31.369 32.600 0.193 0.000 1.356 305 M HN 0.296 nan 8.290 nan 0.000 0.406 306 R N 0.195 120.666 120.500 -0.049 0.000 2.081 306 R HA -0.084 4.326 4.340 0.116 0.000 0.235 306 R C 2.051 178.267 176.300 -0.140 0.000 1.131 306 R CA 2.230 58.262 56.100 -0.114 0.000 0.960 306 R CB -0.965 29.307 30.300 -0.047 0.000 0.856 306 R HN 0.302 nan 8.270 nan 0.000 0.436 307 T N 1.162 115.671 114.554 -0.074 0.000 2.708 307 T HA -0.094 4.326 4.350 0.116 0.000 0.266 307 T C 1.713 176.374 174.700 -0.065 0.000 1.037 307 T CA 1.651 63.720 62.100 -0.052 0.000 1.146 307 T CB -0.219 68.642 68.868 -0.013 0.000 0.865 307 T HN 0.151 nan 8.240 nan 0.000 0.435 308 L N 0.606 121.791 121.223 -0.063 0.000 2.012 308 L HA -0.127 4.282 4.340 0.116 0.000 0.210 308 L C 2.995 179.783 176.870 -0.137 0.000 1.073 308 L CA 1.306 56.132 54.840 -0.023 0.000 0.748 308 L CB -0.574 41.536 42.059 0.085 0.000 0.891 308 L HN 0.119 nan 8.230 nan 0.000 0.431 309 R N 0.771 120.961 120.500 -0.518 0.000 2.073 309 R HA -0.163 4.247 4.340 0.116 0.000 0.234 309 R C 1.949 178.113 176.300 -0.225 0.000 1.134 309 R CA 1.798 57.460 56.100 -0.729 0.000 0.952 309 R CB -0.612 28.996 30.300 -1.153 0.000 0.850 309 R HN 0.428 nan 8.270 nan 0.000 0.433 310 N N 0.773 119.373 118.700 -0.167 0.000 2.149 310 N HA -0.145 4.665 4.740 0.116 0.000 0.188 310 N C 1.607 177.099 175.510 -0.029 0.000 1.019 310 N CA 1.567 54.572 53.050 -0.076 0.000 0.857 310 N CB -0.337 38.114 38.487 -0.060 0.000 0.997 310 N HN 0.322 nan 8.380 nan 0.000 0.426 311 A N -0.144 122.674 122.820 -0.004 0.000 1.968 311 A HA -0.098 4.292 4.320 0.116 0.000 0.217 311 A C 0.873 178.512 177.584 0.093 0.000 1.169 311 A CA 0.363 52.424 52.037 0.039 0.000 0.638 311 A CB -0.535 18.496 19.000 0.051 0.000 0.812 311 A HN 0.402 nan 8.150 nan 0.000 0.446 312 Y N 1.259 121.561 120.300 0.004 0.000 2.365 312 Y HA 0.367 4.985 4.550 0.112 0.000 0.340 312 Y C 0.094 176.024 175.900 0.049 0.000 1.016 312 Y CA -0.575 57.554 58.100 0.048 0.000 1.196 312 Y CB 0.462 38.990 38.460 0.113 0.000 1.167 312 Y HN 0.281 nan 8.280 nan 0.000 0.509 313 Q N 5.802 125.217 119.800 -0.642 0.000 2.641 313 Q HA 0.411 4.820 4.340 0.116 0.000 0.225 313 Q C 0.001 175.494 176.000 -0.844 0.000 1.309 313 Q CA 0.270 55.747 55.803 -0.543 0.000 0.935 313 Q CB 0.103 28.656 28.738 -0.308 0.000 1.557 313 Q HN 0.980 nan 8.270 nan 0.000 0.563 314 G N 0.185 108.618 108.800 -0.612 0.000 2.343 314 G HA2 -0.014 4.016 3.960 0.116 0.000 0.289 314 G HA3 -0.014 4.016 3.960 0.116 0.000 0.289 314 G C -0.964 174.110 174.900 0.290 0.000 1.295 314 G CA -1.060 43.912 45.100 -0.213 0.000 0.869 314 G HN 0.175 nan 8.290 nan 0.000 0.522 315 T N 0.794 115.614 114.554 0.444 0.000 2.888 315 T HA 0.427 4.846 4.350 0.116 0.000 0.301 315 T C -0.797 174.184 174.700 0.469 0.000 1.001 315 T CA 0.690 63.051 62.100 0.434 0.000 1.147 315 T CB 0.433 69.543 68.868 0.403 0.000 0.931 315 T HN 0.551 nan 8.240 nan 0.000 0.541 316 F N 4.228 124.258 119.950 0.134 0.000 2.467 316 F HA 0.621 5.218 4.527 0.117 0.000 0.336 316 F C -0.771 174.970 175.800 -0.099 0.000 1.123 316 F CA -1.433 56.606 58.000 0.065 0.000 0.964 316 F CB 0.773 39.822 39.000 0.082 0.000 1.136 316 F HN 0.406 nan 8.300 nan 0.000 0.447 317 I N 6.616 126.778 120.570 -0.680 0.000 2.389 317 I HA 0.289 4.528 4.170 0.116 0.000 0.288 317 I C -0.546 175.143 176.117 -0.713 0.000 0.999 317 I CA -0.828 60.067 61.300 -0.674 0.000 1.129 317 I CB 1.140 38.600 38.000 -0.900 0.000 1.288 317 I HN 0.688 nan 8.210 nan 0.000 0.444 318 C N 3.034 122.009 119.300 -0.542 0.000 2.364 318 C HA 0.886 5.416 4.460 0.116 0.000 0.356 318 C C 0.249 174.984 174.990 -0.424 0.000 1.201 318 C CA -0.469 58.301 59.018 -0.412 0.000 2.227 318 C CB 1.165 28.728 27.740 -0.295 0.000 2.387 318 C HN 0.812 nan 8.230 nan 0.000 0.546 319 S N -0.022 115.570 115.700 -0.181 0.000 2.565 319 S HA 0.832 5.371 4.470 0.116 0.000 0.269 319 S C -0.590 174.113 174.600 0.171 0.000 1.153 319 S CA 0.561 58.715 58.200 -0.076 0.000 0.835 319 S CB 1.427 64.615 63.200 -0.019 0.000 1.122 319 S HN 2.806 nan 8.310 nan 0.000 0.462 320 G N 1.115 110.034 108.800 0.199 0.000 2.881 320 G HA2 0.445 4.475 3.960 0.116 0.000 0.597 320 G HA3 0.445 4.475 3.960 0.116 0.000 0.597 320 G C 0.817 175.766 174.900 0.082 0.000 1.188 320 G CA 0.283 45.463 45.100 0.133 0.000 1.218 320 G HN 2.041 nan 8.290 nan 0.000 0.544 321 G N 0.077 108.901 108.800 0.040 0.000 2.283 321 G HA2 -0.225 3.805 3.960 0.116 0.000 0.280 321 G HA3 -0.225 3.805 3.960 0.116 0.000 0.280 321 G C 0.516 175.373 174.900 -0.072 0.000 1.029 321 G CA 1.060 46.155 45.100 -0.009 0.000 0.840 321 G HN 1.470 nan 8.290 nan 0.000 0.505 322 Y N 0.647 120.890 120.300 -0.095 0.000 2.326 322 Y HA 0.518 5.140 4.550 0.121 0.000 0.333 322 Y C 1.492 177.448 175.900 0.093 0.000 1.240 322 Y CA 0.572 58.605 58.100 -0.111 0.000 1.365 322 Y CB 1.188 39.413 38.460 -0.392 0.000 1.289 322 Y HN 0.369 nan 8.280 nan 0.000 0.548 323 T N -1.582 113.149 114.554 0.295 0.000 2.807 323 T HA 0.363 4.783 4.350 0.116 0.000 0.277 323 T C 0.988 175.911 174.700 0.372 0.000 1.006 323 T CA -0.987 61.301 62.100 0.314 0.000 1.006 323 T CB 1.578 70.529 68.868 0.139 0.000 1.274 323 T HN 0.666 nan 8.240 nan 0.000 0.569 324 R N 0.318 120.935 120.500 0.196 0.000 2.075 324 R HA -0.101 4.309 4.340 0.116 0.000 0.232 324 R C 1.875 178.264 176.300 0.150 0.000 1.126 324 R CA 1.883 58.065 56.100 0.135 0.000 0.963 324 R CB -0.425 29.899 30.300 0.040 0.000 0.858 324 R HN 0.755 nan 8.270 nan 0.000 0.435 325 E N 0.902 121.171 120.200 0.116 0.000 2.051 325 E HA -0.175 4.245 4.350 0.116 0.000 0.192 325 E C 2.026 178.694 176.600 0.114 0.000 0.991 325 E CA 1.381 57.837 56.400 0.093 0.000 0.799 325 E CB -0.324 29.413 29.700 0.060 0.000 0.748 325 E HN 0.333 nan 8.360 nan 0.000 0.449 326 L N 0.311 121.613 121.223 0.132 0.000 2.093 326 L HA -0.060 4.349 4.340 0.116 0.000 0.208 326 L C 2.413 179.460 176.870 0.295 0.000 1.085 326 L CA 1.250 56.177 54.840 0.146 0.000 0.755 326 L CB -0.760 41.301 42.059 0.005 0.000 0.904 326 L HN 0.295 nan 8.230 nan 0.000 0.435 327 G N 0.258 109.258 108.800 0.333 0.000 2.404 327 G HA2 -0.197 3.833 3.960 0.116 0.000 0.215 327 G HA3 -0.197 3.833 3.960 0.116 0.000 0.215 327 G C 1.599 176.588 174.900 0.149 0.000 1.174 327 G CA 0.483 45.730 45.100 0.246 0.000 0.780 327 G HN 0.244 nan 8.290 nan 0.000 0.537 328 I N 0.447 121.104 120.570 0.145 0.000 2.208 328 I HA -0.187 4.053 4.170 0.116 0.000 0.245 328 I C 2.688 178.860 176.117 0.093 0.000 1.097 328 I CA 1.563 62.927 61.300 0.106 0.000 1.363 328 I CB -0.150 37.911 38.000 0.103 0.000 1.051 328 I HN 0.316 nan 8.210 nan 0.000 0.413 329 E N 1.048 121.310 120.200 0.103 0.000 2.047 329 E HA -0.227 4.193 4.350 0.116 0.000 0.191 329 E C 2.301 178.957 176.600 0.094 0.000 0.987 329 E CA 1.210 57.663 56.400 0.088 0.000 0.799 329 E CB -0.027 29.723 29.700 0.083 0.000 0.752 329 E HN 0.468 nan 8.360 nan 0.000 0.449 330 A N 0.560 123.459 122.820 0.131 0.000 1.883 330 A HA -0.176 4.214 4.320 0.116 0.000 0.217 330 A C 2.396 180.021 177.584 0.068 0.000 1.186 330 A CA 1.747 53.860 52.037 0.126 0.000 0.624 330 A CB -0.754 18.346 19.000 0.166 0.000 0.822 330 A HN 0.239 nan 8.150 nan 0.000 0.444 331 V N -0.409 119.531 119.914 0.043 0.000 2.379 331 V HA -0.159 4.030 4.120 0.116 0.000 0.245 331 V C 3.031 179.148 176.094 0.038 0.000 1.044 331 V CA 1.722 64.035 62.300 0.021 0.000 1.036 331 V CB -1.195 30.628 31.823 0.000 0.000 0.664 331 V HN 0.625 nan 8.190 nan 0.000 0.453 332 A N -0.450 122.400 122.820 0.049 0.000 1.877 332 A HA -0.279 4.111 4.320 0.116 0.000 0.216 332 A C 2.095 179.705 177.584 0.043 0.000 1.186 332 A CA 1.815 53.880 52.037 0.048 0.000 0.620 332 A CB -0.494 18.537 19.000 0.052 0.000 0.822 332 A HN 0.621 nan 8.150 nan 0.000 0.443 333 Q N -1.460 118.367 119.800 0.045 0.000 2.482 333 Q HA 0.222 4.632 4.340 0.116 0.000 0.209 333 Q C 1.083 177.102 176.000 0.032 0.000 0.961 333 Q CA 0.365 56.190 55.803 0.038 0.000 0.945 333 Q CB -0.075 28.688 28.738 0.041 0.000 1.012 333 Q HN 0.921 nan 8.270 nan 0.000 0.515 334 G N 1.273 110.094 108.800 0.035 0.000 2.143 334 G HA2 -0.251 3.779 3.960 0.116 0.000 0.248 334 G HA3 -0.251 3.779 3.960 0.116 0.000 0.248 334 G C 0.250 175.161 174.900 0.020 0.000 0.991 334 G CA 0.442 45.560 45.100 0.029 0.000 0.689 334 G HN 0.354 nan 8.290 nan 0.000 0.522 335 D N 0.259 120.679 120.400 0.033 0.000 2.347 335 D HA 0.429 5.139 4.640 0.116 0.000 0.215 335 D C 1.314 177.663 176.300 0.082 0.000 0.976 335 D CA 1.545 55.562 54.000 0.029 0.000 0.884 335 D CB 0.358 41.201 40.800 0.072 0.000 0.915 335 D HN 1.191 nan 8.370 nan 0.000 0.526 336 A N -0.083 122.799 122.820 0.103 0.000 2.597 336 A HA 0.338 4.728 4.320 0.116 0.000 0.292 336 A C -0.575 177.012 177.584 0.005 0.000 1.057 336 A CA -0.647 51.496 52.037 0.177 0.000 0.674 336 A CB 0.885 19.981 19.000 0.159 0.000 1.278 336 A HN -0.206 nan 8.150 nan 0.000 0.416 337 D N -0.258 120.085 120.400 -0.095 0.000 2.380 337 D HA 0.253 4.963 4.640 0.116 0.000 0.212 337 D C 0.049 176.042 176.300 -0.511 0.000 1.021 337 D CA 1.029 54.800 54.000 -0.381 0.000 0.884 337 D CB 0.501 40.909 40.800 -0.654 0.000 1.001 337 D HN 0.407 nan 8.370 nan 0.000 0.506 338 L N 0.664 121.641 121.223 -0.411 0.000 2.434 338 L HA 0.448 4.858 4.340 0.116 0.000 0.260 338 L C -1.036 175.612 176.870 -0.370 0.000 0.983 338 L CA -0.926 53.678 54.840 -0.393 0.000 0.820 338 L CB 3.343 45.126 42.059 -0.459 0.000 1.361 338 L HN -0.369 nan 8.230 nan 0.000 0.410 339 V N 0.923 120.651 119.914 -0.310 0.000 2.444 339 V HA 0.436 4.626 4.120 0.116 0.000 0.294 339 V C 0.062 175.957 176.094 -0.332 0.000 1.022 339 V CA -0.545 61.502 62.300 -0.421 0.000 0.850 339 V CB 1.787 33.373 31.823 -0.395 0.000 0.992 339 V HN 0.874 nan 8.190 nan 0.000 0.426 340 S N 4.537 119.990 115.700 -0.412 0.000 2.616 340 S HA 0.765 5.304 4.470 0.116 0.000 0.277 340 S C -1.138 173.306 174.600 -0.262 0.000 1.234 340 S CA -0.520 57.558 58.200 -0.204 0.000 1.028 340 S CB 1.008 64.113 63.200 -0.158 0.000 0.988 340 S HN 0.497 nan 8.310 nan 0.000 0.522 341 Y N 0.475 120.804 120.300 0.049 0.000 2.346 341 Y HA 0.576 5.193 4.550 0.112 0.000 0.332 341 Y C 1.078 177.045 175.900 0.113 0.000 0.985 341 Y CA -0.775 57.374 58.100 0.081 0.000 1.112 341 Y CB 2.120 40.603 38.460 0.039 0.000 1.170 341 Y HN 0.908 nan 8.280 nan 0.000 0.447 342 G N 2.325 111.206 108.800 0.135 0.000 2.549 342 G HA2 -0.011 4.019 3.960 0.116 0.000 0.219 342 G HA3 -0.011 4.019 3.960 0.116 0.000 0.219 342 G C 1.289 176.150 174.900 -0.065 0.000 1.677 342 G CA -0.103 45.002 45.100 0.008 0.000 0.929 342 G HN 0.625 nan 8.290 nan 0.000 0.549 343 R N 0.013 120.377 120.500 -0.226 0.000 2.113 343 R HA -0.052 4.358 4.340 0.116 0.000 0.244 343 R C 2.651 178.796 176.300 -0.259 0.000 1.142 343 R CA 1.359 57.165 56.100 -0.490 0.000 0.953 343 R CB -0.705 29.063 30.300 -0.887 0.000 0.860 343 R HN 0.281 nan 8.270 nan 0.000 0.438 344 L N -0.662 120.553 121.223 -0.012 0.000 2.265 344 L HA -0.155 4.255 4.340 0.116 0.000 0.215 344 L C 2.007 178.837 176.870 -0.067 0.000 1.117 344 L CA 0.675 55.553 54.840 0.064 0.000 0.782 344 L CB -0.245 41.844 42.059 0.050 0.000 0.914 344 L HN 0.118 nan 8.230 nan 0.000 0.441 345 F N -0.062 119.815 119.950 -0.120 0.000 2.558 345 F HA -0.021 4.573 4.527 0.112 0.000 0.298 345 F C 2.098 177.754 175.800 -0.239 0.000 1.119 345 F CA 0.611 58.505 58.000 -0.177 0.000 1.451 345 F CB -0.126 38.789 39.000 -0.141 0.000 1.091 345 F HN -0.053 nan 8.300 nan 0.000 0.563 346 I N -0.875 119.668 120.570 -0.044 0.000 2.286 346 I HA -0.231 4.009 4.170 0.116 0.000 0.245 346 I C 2.182 177.981 176.117 -0.530 0.000 1.104 346 I CA 1.612 62.817 61.300 -0.158 0.000 1.397 346 I CB -0.408 37.458 38.000 -0.223 0.000 1.072 346 I HN 0.090 nan 8.210 nan 0.000 0.417 347 S N -0.694 114.626 115.700 -0.633 0.000 2.556 347 S HA 0.148 4.688 4.470 0.116 0.000 0.216 347 S C 0.253 174.605 174.600 -0.413 0.000 0.970 347 S CA -0.353 57.197 58.200 -1.082 0.000 0.912 347 S CB -0.340 62.530 63.200 -0.550 0.000 0.790 347 S HN 0.328 nan 8.310 nan 0.000 0.504 348 N N 2.042 120.571 118.700 -0.284 0.000 2.716 348 N HA 0.404 5.214 4.740 0.116 0.000 0.253 348 N C -2.645 172.717 175.510 -0.247 0.000 1.170 348 N CA -1.561 51.340 53.050 -0.249 0.000 0.807 348 N CB 1.857 40.188 38.487 -0.259 0.000 1.183 348 N HN -0.017 nan 8.380 nan 0.000 0.524 349 P HA -0.175 nan 4.420 nan 0.000 0.214 349 P C 0.056 177.267 177.300 -0.147 0.000 1.163 349 P CA 1.434 64.320 63.100 -0.356 0.000 0.889 349 P CB 0.098 31.185 31.700 -1.022 0.000 0.790 350 D N -0.712 119.558 120.400 -0.216 0.000 3.060 350 D HA 0.014 4.724 4.640 0.116 0.000 0.245 350 D C 1.300 177.508 176.300 -0.154 0.000 1.274 350 D CA -0.388 53.601 54.000 -0.018 0.000 0.864 350 D CB -0.767 40.125 40.800 0.153 0.000 1.073 350 D HN 0.008 nan 8.370 nan 0.000 0.473 351 L N 0.346 121.356 121.223 -0.355 0.000 2.042 351 L HA -0.198 4.212 4.340 0.116 0.000 0.210 351 L C 1.948 178.550 176.870 -0.447 0.000 1.076 351 L CA 1.447 55.937 54.840 -0.583 0.000 0.749 351 L CB -0.331 40.976 42.059 -1.252 0.000 0.893 351 L HN 0.069 nan 8.230 nan 0.000 0.432 352 V N -0.669 119.031 119.914 -0.356 0.000 2.282 352 V HA -0.370 3.820 4.120 0.116 0.000 0.249 352 V C 2.558 178.627 176.094 -0.042 0.000 1.057 352 V CA 2.201 64.364 62.300 -0.227 0.000 1.032 352 V CB -0.794 30.893 31.823 -0.225 0.000 0.645 352 V HN 0.564 nan 8.190 nan 0.000 0.447 353 M N 0.182 119.755 119.600 -0.047 0.000 2.117 353 M HA -0.128 4.422 4.480 0.116 0.000 0.262 353 M C 2.222 178.481 176.300 -0.068 0.000 1.065 353 M CA 1.763 57.043 55.300 -0.034 0.000 1.114 353 M CB -0.695 31.907 32.600 0.004 0.000 1.361 353 M HN 0.193 nan 8.290 nan 0.000 0.408 354 R N -0.611 119.834 120.500 -0.091 0.000 2.092 354 R HA -0.031 4.378 4.340 0.116 0.000 0.231 354 R C 2.242 178.487 176.300 -0.092 0.000 1.119 354 R CA 1.662 57.703 56.100 -0.098 0.000 0.970 354 R CB -0.634 29.590 30.300 -0.126 0.000 0.864 354 R HN 0.414 nan 8.270 nan 0.000 0.440 355 I N 1.095 121.609 120.570 -0.093 0.000 2.394 355 I HA -0.260 3.979 4.170 0.116 0.000 0.251 355 I C 2.630 178.791 176.117 0.074 0.000 1.136 355 I CA 1.174 62.458 61.300 -0.026 0.000 1.425 355 I CB -0.205 37.753 38.000 -0.071 0.000 1.079 355 I HN 0.179 nan 8.210 nan 0.000 0.425 356 K N 1.464 121.863 120.400 -0.002 0.000 2.025 356 K HA -0.103 4.286 4.320 0.116 0.000 0.207 356 K C 1.931 178.364 176.600 -0.278 0.000 1.049 356 K CA 1.257 57.273 56.287 -0.450 0.000 0.933 356 K CB 0.068 32.084 32.500 -0.808 0.000 0.714 356 K HN 0.276 nan 8.250 nan 0.000 0.438 357 L N 0.630 121.750 121.223 -0.171 0.000 2.567 357 L HA 0.075 4.485 4.340 0.116 0.000 0.225 357 L C 0.386 177.211 176.870 -0.076 0.000 1.119 357 L CA 0.027 54.796 54.840 -0.119 0.000 0.871 357 L CB -0.488 41.514 42.059 -0.094 0.000 1.036 357 L HN 0.416 nan 8.230 nan 0.000 0.459 358 N N 0.834 119.495 118.700 -0.064 0.000 2.727 358 N HA -0.173 4.637 4.740 0.116 0.000 0.251 358 N C -0.097 175.388 175.510 -0.041 0.000 1.040 358 N CA 0.107 53.132 53.050 -0.041 0.000 0.712 358 N CB -0.158 38.313 38.487 -0.027 0.000 0.912 358 N HN 0.391 nan 8.380 nan 0.000 0.545 359 A N 1.111 123.901 122.820 -0.049 0.000 2.269 359 A HA 0.729 5.119 4.320 0.116 0.000 0.319 359 A C -2.158 175.400 177.584 -0.042 0.000 1.110 359 A CA -1.080 50.933 52.037 -0.041 0.000 0.847 359 A CB 0.549 19.526 19.000 -0.040 0.000 1.161 359 A HN 0.273 nan 8.150 nan 0.000 0.497 360 P HA 0.284 nan 4.420 nan 0.000 0.267 360 P C -0.983 176.291 177.300 -0.043 0.000 1.200 360 P CA 0.313 63.394 63.100 -0.032 0.000 0.772 360 P CB 0.296 31.983 31.700 -0.021 0.000 0.855 361 L N 2.524 123.718 121.223 -0.048 0.000 2.334 361 L HA 0.414 4.824 4.340 0.116 0.000 0.272 361 L C 0.624 177.467 176.870 -0.045 0.000 1.020 361 L CA -1.038 53.765 54.840 -0.061 0.000 0.812 361 L CB 1.046 43.063 42.059 -0.071 0.000 1.264 361 L HN 0.311 nan 8.230 nan 0.000 0.439 362 N N 1.460 120.136 118.700 -0.040 0.000 2.483 362 N HA 0.176 4.985 4.740 0.116 0.000 0.269 362 N C -0.572 174.922 175.510 -0.027 0.000 1.209 362 N CA -0.492 52.555 53.050 -0.005 0.000 0.969 362 N CB 0.971 39.488 38.487 0.051 0.000 1.173 362 N HN 0.504 nan 8.380 nan 0.000 0.475 363 K N 0.056 120.443 120.400 -0.021 0.000 2.154 363 K HA 0.254 4.643 4.320 0.116 0.000 0.264 363 K C -0.761 175.846 176.600 0.011 0.000 1.008 363 K CA -0.487 55.722 56.287 -0.130 0.000 0.937 363 K CB 0.338 32.769 32.500 -0.115 0.000 1.002 363 K HN 0.492 nan 8.250 nan 0.000 0.469 364 Y N -0.857 119.505 120.300 0.103 0.000 2.420 364 Y HA 0.359 4.979 4.550 0.116 0.000 0.334 364 Y C -0.917 175.099 175.900 0.193 0.000 1.094 364 Y CA -1.370 56.836 58.100 0.176 0.000 1.126 364 Y CB 0.766 39.354 38.460 0.213 0.000 1.217 364 Y HN 0.572 nan 8.280 nan 0.000 0.462 365 N N 2.745 121.724 118.700 0.465 0.000 2.699 365 N HA 0.210 5.020 4.740 0.116 0.000 0.232 365 N C 0.854 176.219 175.510 -0.241 0.000 1.027 365 N CA -0.696 52.440 53.050 0.144 0.000 0.920 365 N CB 0.935 39.517 38.487 0.159 0.000 1.148 365 N HN 0.651 nan 8.380 nan 0.000 0.509 366 R N 2.274 122.392 120.500 -0.636 0.000 2.185 366 R HA -0.211 4.199 4.340 0.116 0.000 0.247 366 R C 0.966 176.853 176.300 -0.688 0.000 1.159 366 R CA 1.583 56.814 56.100 -1.447 0.000 0.988 366 R CB 0.106 30.007 30.300 -0.665 0.000 0.871 366 R HN 0.448 nan 8.270 nan 0.000 0.458 367 K N -1.022 119.218 120.400 -0.267 0.000 2.209 367 K HA -0.100 4.290 4.320 0.116 0.000 0.204 367 K C 1.491 178.092 176.600 0.003 0.000 1.048 367 K CA 1.575 57.821 56.287 -0.070 0.000 0.940 367 K CB -0.032 32.455 32.500 -0.022 0.000 0.729 367 K HN 0.057 nan 8.250 nan 0.000 0.451 368 T N 0.067 114.631 114.554 0.016 0.000 3.243 368 T HA 0.118 4.538 4.350 0.116 0.000 0.264 368 T C 0.637 175.486 174.700 0.249 0.000 1.000 368 T CA -0.353 61.823 62.100 0.127 0.000 0.901 368 T CB -0.137 68.807 68.868 0.126 0.000 1.083 368 T HN -0.054 nan 8.240 nan 0.000 0.559 369 F N 0.661 120.573 119.950 -0.063 0.000 2.206 369 F HA 0.239 4.837 4.527 0.119 0.000 0.298 369 F C 0.967 176.483 175.800 -0.473 0.000 1.090 369 F CA 0.446 58.237 58.000 -0.348 0.000 1.323 369 F CB -0.333 38.260 39.000 -0.678 0.000 1.028 369 F HN 0.391 nan 8.300 nan 0.000 0.492 370 Y N -0.738 119.760 120.300 0.330 0.000 2.557 370 Y HA 0.180 4.799 4.550 0.116 0.000 0.247 370 Y C 1.229 177.220 175.900 0.151 0.000 1.164 370 Y CA -0.811 57.431 58.100 0.238 0.000 1.218 370 Y CB -1.032 37.608 38.460 0.299 0.000 1.210 370 Y HN -0.198 nan 8.280 nan 0.000 0.529 371 T N -1.943 112.735 114.554 0.205 0.000 2.667 371 T HA 0.066 4.486 4.350 0.116 0.000 0.305 371 T C 0.891 175.622 174.700 0.052 0.000 1.022 371 T CA -0.260 61.914 62.100 0.123 0.000 0.995 371 T CB 0.855 69.770 68.868 0.079 0.000 1.026 371 T HN 0.018 nan 8.240 nan 0.000 0.527 372 Q N -0.603 119.204 119.800 0.012 0.000 2.319 372 Q HA 0.259 4.669 4.340 0.116 0.000 0.209 372 Q C 0.065 175.989 176.000 -0.126 0.000 0.884 372 Q CA 0.048 55.809 55.803 -0.068 0.000 0.938 372 Q CB -0.126 28.567 28.738 -0.076 0.000 1.098 372 Q HN 0.808 nan 8.270 nan 0.000 0.517 373 D N 1.335 121.686 120.400 -0.081 0.000 2.525 373 D HA -0.063 4.647 4.640 0.116 0.000 0.235 373 D C -1.471 174.759 176.300 -0.116 0.000 1.137 373 D CA -0.771 53.186 54.000 -0.071 0.000 0.868 373 D CB 1.018 41.803 40.800 -0.025 0.000 1.180 373 D HN 0.034 nan 8.370 nan 0.000 0.465 374 P HA -0.030 nan 4.420 nan 0.000 0.245 374 P C 0.383 177.751 177.300 0.113 0.000 1.212 374 P CA 0.338 63.404 63.100 -0.056 0.000 0.774 374 P CB 0.612 32.292 31.700 -0.033 0.000 0.999 375 V N -1.359 118.610 119.914 0.092 0.000 3.278 375 V HA 0.047 4.236 4.120 0.116 0.000 0.215 375 V C 0.954 177.110 176.094 0.104 0.000 1.287 375 V CA 0.120 62.495 62.300 0.124 0.000 1.302 375 V CB -0.071 31.792 31.823 0.067 0.000 1.228 375 V HN -0.289 nan 8.190 nan 0.000 0.523 376 V N 2.915 122.855 119.914 0.044 0.000 2.506 376 V HA 0.305 4.495 4.120 0.116 0.000 0.296 376 V C 1.542 177.653 176.094 0.028 0.000 1.004 376 V CA 1.659 63.963 62.300 0.005 0.000 1.150 376 V CB -0.460 31.360 31.823 -0.005 0.000 0.911 376 V HN 0.907 nan 8.190 nan 0.000 0.476 377 G N 3.674 112.437 108.800 -0.062 0.000 2.155 377 G HA2 -0.357 3.673 3.960 0.116 0.000 0.257 377 G HA3 -0.357 3.673 3.960 0.116 0.000 0.257 377 G C 0.302 175.385 174.900 0.305 0.000 0.983 377 G CA 0.943 46.046 45.100 0.006 0.000 0.676 377 G HN 0.846 nan 8.290 nan 0.000 0.528 378 Y N 0.213 120.558 120.300 0.076 0.000 2.972 378 Y HA 0.279 4.899 4.550 0.118 0.000 0.229 378 Y C 2.507 178.544 175.900 0.229 0.000 0.980 378 Y CA 2.100 60.259 58.100 0.099 0.000 1.475 378 Y CB 0.199 38.637 38.460 -0.037 0.000 1.459 378 Y HN 0.458 nan 8.280 nan 0.000 0.460 379 T N -2.095 112.557 114.554 0.163 0.000 3.132 379 T HA 0.154 4.574 4.350 0.116 0.000 0.274 379 T C 0.189 174.958 174.700 0.115 0.000 1.011 379 T CA 0.282 62.446 62.100 0.108 0.000 0.899 379 T CB -0.180 68.752 68.868 0.107 0.000 1.089 379 T HN 0.404 nan 8.240 nan 0.000 0.543 380 D N -0.227 120.212 120.400 0.065 0.000 2.368 380 D HA 0.049 4.758 4.640 0.116 0.000 0.218 380 D C -0.397 175.879 176.300 -0.039 0.000 1.112 380 D CA -0.581 53.424 54.000 0.008 0.000 0.834 380 D CB -0.538 40.239 40.800 -0.037 0.000 0.953 380 D HN 0.380 nan 8.370 nan 0.000 0.505 381 Y N 2.485 122.795 120.300 0.018 0.000 2.402 381 Y HA 0.265 4.885 4.550 0.117 0.000 0.333 381 Y C -1.615 174.243 175.900 -0.069 0.000 1.076 381 Y CA -1.823 56.268 58.100 -0.016 0.000 1.299 381 Y CB 0.612 39.053 38.460 -0.032 0.000 1.197 381 Y HN -0.036 nan 8.280 nan 0.000 0.517 382 P HA 0.110 nan 4.420 nan 0.000 0.274 382 P C -0.894 176.424 177.300 0.030 0.000 1.237 382 P CA -0.074 63.096 63.100 0.116 0.000 0.793 382 P CB 0.895 32.667 31.700 0.120 0.000 0.977 383 F N -0.168 119.811 119.950 0.049 0.000 2.380 383 F HA 0.405 4.999 4.527 0.111 0.000 0.319 383 F C 1.486 177.295 175.800 0.015 0.000 1.113 383 F CA -0.360 57.656 58.000 0.027 0.000 1.056 383 F CB -0.373 38.639 39.000 0.020 0.000 1.289 383 F HN 0.181 nan 8.300 nan 0.000 0.515 384 L N 0.000 121.343 121.223 0.199 0.000 2.949 384 L HA 0.000 4.410 4.340 0.116 0.000 0.249 384 L CA 0.000 54.901 54.840 0.101 0.000 0.813 384 L CB 0.000 42.094 42.059 0.058 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502