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 2ywv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTKQQLLYE GKAKKIYATD EPDVLWVEYK DSATAFNGEK KATIAGKGRL DATA SEQUENCE NNEISSLLFL KLREAGIANH FIEKLSPTEQ LVRRVTIIPL EVVVRNVVAG DATA SEQUENCE SLAKRIGLEE GTPLEAPLVE FYYKNDDLGD PLLLEDHIFI LKLASREEVA DATA SEQUENCE ALKQAALAVN DVLRLHFAER NVRLIDFKLE FGRTADGAIL LADEISPDTC DATA SEQUENCE RLWDAKTNEK LDKDVFRRDL GSLTDAYEVI LQRLGGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 P HA 0.527 nan 4.420 nan 0.000 0.275 2 P C -0.493 176.934 177.300 0.211 0.000 1.266 2 P CA 0.492 63.669 63.100 0.129 0.000 0.793 2 P CB 0.859 32.649 31.700 0.151 0.000 1.074 3 T N -2.943 111.696 114.554 0.141 0.000 2.876 3 T HA 0.412 4.782 4.350 0.034 0.000 0.289 3 T C -0.503 174.147 174.700 -0.084 0.000 1.014 3 T CA -1.139 60.999 62.100 0.064 0.000 0.986 3 T CB 1.227 70.086 68.868 -0.015 0.000 1.021 3 T HN 0.271 nan 8.240 nan 0.000 0.458 4 K N 2.284 122.359 120.400 -0.541 0.000 2.447 4 K HA 0.137 4.477 4.320 0.034 0.000 0.281 4 K C 0.157 176.495 176.600 -0.436 0.000 1.031 4 K CA -0.087 55.680 56.287 -0.868 0.000 1.019 4 K CB 0.401 31.757 32.500 -1.907 0.000 0.918 4 K HN 0.553 nan 8.250 nan 0.000 0.476 5 Q N 1.456 121.123 119.800 -0.220 0.000 3.082 5 Q HA 0.099 4.460 4.340 0.034 0.000 0.197 5 Q C -0.387 175.621 176.000 0.013 0.000 1.138 5 Q CA -0.399 55.351 55.803 -0.088 0.000 0.544 5 Q CB -0.027 28.702 28.738 -0.014 0.000 4.702 5 Q HN 0.739 nan 8.270 nan 0.000 0.323 6 Q N 1.252 121.089 119.800 0.063 0.000 2.394 6 Q HA 0.175 4.535 4.340 0.034 0.000 0.248 6 Q C -0.344 175.754 176.000 0.163 0.000 0.992 6 Q CA -0.304 55.562 55.803 0.106 0.000 0.888 6 Q CB 0.334 29.100 28.738 0.047 0.000 1.257 6 Q HN 0.446 nan 8.270 nan 0.000 0.462 7 L N 2.837 124.111 121.223 0.085 0.000 2.410 7 L HA 0.070 4.431 4.340 0.034 0.000 0.273 7 L C 0.325 177.126 176.870 -0.114 0.000 1.152 7 L CA 0.441 55.141 54.840 -0.233 0.000 0.855 7 L CB 0.143 41.994 42.059 -0.346 0.000 1.129 7 L HN 0.843 nan 8.230 nan 0.000 0.463 8 L N 5.072 126.232 121.223 -0.104 0.000 2.467 8 L HA 0.273 4.633 4.340 0.034 0.000 0.213 8 L C -0.635 176.283 176.870 0.081 0.000 1.053 8 L CA -0.165 54.679 54.840 0.007 0.000 0.847 8 L CB 0.133 42.219 42.059 0.045 0.000 1.075 8 L HN 0.642 nan 8.230 nan 0.000 0.479 9 Y N 0.242 120.460 120.300 -0.137 0.000 2.521 9 Y HA 0.353 4.918 4.550 0.027 0.000 0.328 9 Y C -1.413 174.404 175.900 -0.138 0.000 1.151 9 Y CA -1.238 56.797 58.100 -0.107 0.000 1.054 9 Y CB 1.515 39.938 38.460 -0.062 0.000 1.338 9 Y HN -0.028 nan 8.280 nan 0.000 0.453 10 E N 4.082 123.820 120.200 -0.772 0.000 2.216 10 E HA 0.619 4.989 4.350 0.034 0.000 0.260 10 E C -0.654 175.468 176.600 -0.798 0.000 0.880 10 E CA -0.640 55.413 56.400 -0.578 0.000 0.765 10 E CB 1.209 30.699 29.700 -0.350 0.000 1.174 10 E HN 0.912 nan 8.360 nan 0.000 0.417 11 G N 2.803 111.324 108.800 -0.465 0.000 2.606 11 G HA2 0.087 4.068 3.960 0.034 0.000 0.262 11 G HA3 0.087 4.068 3.960 0.034 0.000 0.262 11 G C 0.635 175.459 174.900 -0.127 0.000 1.394 11 G CA -0.362 44.598 45.100 -0.234 0.000 1.044 11 G HN 0.609 nan 8.290 nan 0.000 0.553 12 K N -1.187 119.186 120.400 -0.045 0.000 2.217 12 K HA 0.118 4.458 4.320 0.034 0.000 0.202 12 K C 1.614 178.194 176.600 -0.034 0.000 1.051 12 K CA 1.492 57.759 56.287 -0.033 0.000 0.952 12 K CB 0.074 32.572 32.500 -0.003 0.000 0.736 12 K HN 0.335 nan 8.250 nan 0.000 0.453 13 A N 0.616 123.415 122.820 -0.035 0.000 2.226 13 A HA 0.251 4.591 4.320 0.034 0.000 0.207 13 A C 0.136 177.666 177.584 -0.090 0.000 1.293 13 A CA -0.182 51.831 52.037 -0.039 0.000 0.968 13 A CB 0.497 19.491 19.000 -0.010 0.000 1.044 13 A HN 0.179 nan 8.150 nan 0.000 0.493 14 K N -0.160 120.168 120.400 -0.120 0.000 2.480 14 K HA 0.561 4.902 4.320 0.034 0.000 0.258 14 K C -1.390 175.164 176.600 -0.077 0.000 0.990 14 K CA -0.611 55.581 56.287 -0.157 0.000 0.857 14 K CB 2.125 34.419 32.500 -0.344 0.000 1.384 14 K HN 0.059 nan 8.250 nan 0.000 0.446 15 K N 1.582 121.967 120.400 -0.024 0.000 2.244 15 K HA 0.461 4.801 4.320 0.034 0.000 0.260 15 K C -0.783 175.814 176.600 -0.004 0.000 0.951 15 K CA -0.759 55.487 56.287 -0.069 0.000 0.826 15 K CB 1.131 33.603 32.500 -0.047 0.000 1.108 15 K HN 0.286 nan 8.250 nan 0.000 0.433 16 I N 4.131 124.662 120.570 -0.066 0.000 2.330 16 I HA 0.257 4.447 4.170 0.034 0.000 0.289 16 I C -0.600 175.479 176.117 -0.063 0.000 1.001 16 I CA -0.658 60.674 61.300 0.054 0.000 1.193 16 I CB 0.158 38.239 38.000 0.134 0.000 1.345 16 I HN 0.528 nan 8.210 nan 0.000 0.461 17 Y N 3.637 124.028 120.300 0.151 0.000 2.420 17 Y HA 0.677 5.246 4.550 0.031 0.000 0.334 17 Y C 0.727 176.692 175.900 0.108 0.000 1.094 17 Y CA -0.681 57.472 58.100 0.088 0.000 1.126 17 Y CB 1.765 40.223 38.460 -0.003 0.000 1.217 17 Y HN 0.643 nan 8.280 nan 0.000 0.462 18 A N 1.094 124.046 122.820 0.220 0.000 2.257 18 A HA 0.717 5.058 4.320 0.034 0.000 0.289 18 A C 0.231 177.901 177.584 0.143 0.000 1.095 18 A CA 0.102 52.229 52.037 0.149 0.000 0.836 18 A CB 0.303 19.358 19.000 0.091 0.000 1.111 18 A HN 0.778 nan 8.150 nan 0.000 0.497 19 T N -2.433 112.192 114.554 0.119 0.000 2.724 19 T HA 0.426 4.797 4.350 0.034 0.000 0.274 19 T C 0.423 175.158 174.700 0.058 0.000 0.984 19 T CA 0.189 62.351 62.100 0.104 0.000 1.024 19 T CB 0.922 69.889 68.868 0.165 0.000 1.320 19 T HN 0.632 nan 8.240 nan 0.000 0.555 20 D N -0.601 119.827 120.400 0.048 0.000 2.347 20 D HA -0.034 4.626 4.640 0.034 0.000 0.215 20 D C 0.079 176.398 176.300 0.030 0.000 0.976 20 D CA 0.353 54.370 54.000 0.029 0.000 0.884 20 D CB 0.055 40.867 40.800 0.021 0.000 0.915 20 D HN 0.708 nan 8.370 nan 0.000 0.526 21 E N 1.798 122.022 120.200 0.040 0.000 2.134 21 E HA 0.143 4.514 4.350 0.034 0.000 0.278 21 E C -1.591 175.029 176.600 0.034 0.000 0.959 21 E CA -2.095 54.324 56.400 0.030 0.000 0.783 21 E CB 2.091 31.807 29.700 0.026 0.000 1.095 21 E HN -0.024 nan 8.360 nan 0.000 0.399 22 P HA -0.192 nan 4.420 nan 0.000 0.216 22 P C 0.085 177.402 177.300 0.028 0.000 1.150 22 P CA 1.326 64.442 63.100 0.027 0.000 0.843 22 P CB 0.369 32.082 31.700 0.021 0.000 0.787 23 D N -0.456 119.958 120.400 0.023 0.000 2.491 23 D HA 0.198 4.858 4.640 0.034 0.000 0.228 23 D C -0.168 176.142 176.300 0.018 0.000 1.183 23 D CA -0.052 53.962 54.000 0.022 0.000 0.827 23 D CB 0.509 41.319 40.800 0.016 0.000 0.989 23 D HN 0.035 nan 8.370 nan 0.000 0.494 24 V N 1.265 121.194 119.914 0.026 0.000 2.588 24 V HA 0.428 4.569 4.120 0.034 0.000 0.304 24 V C -0.017 176.113 176.094 0.060 0.000 1.042 24 V CA -0.757 61.555 62.300 0.020 0.000 0.877 24 V CB 2.596 34.425 31.823 0.010 0.000 0.996 24 V HN -0.046 nan 8.190 nan 0.000 0.425 25 L N 3.192 124.449 121.223 0.056 0.000 2.330 25 L HA 0.587 4.948 4.340 0.034 0.000 0.271 25 L C -0.985 175.987 176.870 0.171 0.000 1.013 25 L CA -0.493 54.423 54.840 0.127 0.000 0.816 25 L CB 2.264 44.388 42.059 0.108 0.000 1.287 25 L HN 0.642 nan 8.230 nan 0.000 0.435 26 W N 3.192 124.535 121.300 0.072 0.000 2.318 26 W HA 0.542 5.224 4.660 0.037 0.000 0.315 26 W C -1.640 174.978 176.519 0.164 0.000 1.033 26 W CA -0.551 56.846 57.345 0.086 0.000 1.275 26 W CB 1.460 30.968 29.460 0.080 0.000 1.250 26 W HN 0.069 nan 8.180 nan 0.000 0.421 27 V N 5.940 125.973 119.914 0.199 0.000 2.394 27 V HA 0.231 4.372 4.120 0.034 0.000 0.282 27 V C -0.055 176.215 176.094 0.294 0.000 1.031 27 V CA -0.567 61.876 62.300 0.239 0.000 0.881 27 V CB 1.580 33.494 31.823 0.152 0.000 0.982 27 V HN 0.480 nan 8.190 nan 0.000 0.451 28 E N 3.646 124.058 120.200 0.354 0.000 2.155 28 E HA 0.378 4.748 4.350 0.034 0.000 0.264 28 E C -1.642 175.094 176.600 0.227 0.000 0.886 28 E CA -0.687 55.929 56.400 0.361 0.000 0.752 28 E CB 1.086 31.058 29.700 0.453 0.000 1.133 28 E HN 0.624 nan 8.360 nan 0.000 0.414 29 Y N 3.209 123.594 120.300 0.141 0.000 2.359 29 Y HA 0.176 4.717 4.550 -0.016 0.000 0.334 29 Y C 0.649 176.601 175.900 0.087 0.000 1.058 29 Y CA -0.040 58.125 58.100 0.108 0.000 1.244 29 Y CB 0.823 39.340 38.460 0.096 0.000 1.187 29 Y HN 0.266 nan 8.280 nan 0.000 0.510 30 K N 2.049 122.535 120.400 0.144 0.000 2.090 30 K HA 0.169 4.510 4.320 0.034 0.000 0.250 30 K C -0.636 176.011 176.600 0.078 0.000 1.004 30 K CA -0.754 55.588 56.287 0.092 0.000 0.919 30 K CB 0.639 33.159 32.500 0.033 0.000 1.045 30 K HN 0.530 nan 8.250 nan 0.000 0.471 31 D N 1.297 121.719 120.400 0.038 0.000 3.168 31 D HA 0.111 4.772 4.640 0.034 0.000 0.255 31 D C -0.765 175.507 176.300 -0.046 0.000 1.314 31 D CA 0.253 54.252 54.000 -0.002 0.000 0.900 31 D CB 0.239 41.036 40.800 -0.006 0.000 1.072 31 D HN 0.238 nan 8.370 nan 0.000 0.487 32 S N 0.137 115.807 115.700 -0.050 0.000 2.532 32 S HA 0.822 5.313 4.470 0.034 0.000 0.301 32 S C -0.254 174.257 174.600 -0.149 0.000 1.083 32 S CA -0.798 57.348 58.200 -0.090 0.000 1.025 32 S CB 2.460 65.628 63.200 -0.052 0.000 1.056 32 S HN 0.291 nan 8.310 nan 0.000 0.494 33 A N 1.862 124.527 122.820 -0.259 0.000 2.414 33 A HA 0.900 5.241 4.320 0.034 0.000 0.306 33 A C -0.241 177.203 177.584 -0.234 0.000 1.054 33 A CA -0.803 50.988 52.037 -0.410 0.000 0.724 33 A CB 1.337 19.720 19.000 -1.028 0.000 1.267 33 A HN 0.853 nan 8.150 nan 0.000 0.418 34 T N -1.425 113.099 114.554 -0.050 0.000 2.896 34 T HA 0.926 5.297 4.350 0.034 0.000 0.297 34 T C -0.505 174.282 174.700 0.146 0.000 1.108 34 T CA -0.099 62.067 62.100 0.109 0.000 1.004 34 T CB 1.713 70.609 68.868 0.046 0.000 1.159 34 T HN 2.337 nan 8.240 nan 0.000 0.499 35 A N 0.903 123.769 122.820 0.077 0.000 2.610 35 A HA 0.739 5.080 4.320 0.034 0.000 0.291 35 A C -0.627 176.851 177.584 -0.177 0.000 1.086 35 A CA -1.025 50.878 52.037 -0.223 0.000 0.677 35 A CB 0.162 18.807 19.000 -0.593 0.000 1.278 35 A HN 1.502 nan 8.150 nan 0.000 0.414 36 F N 0.840 120.813 119.950 0.039 0.000 2.891 36 F HA -0.240 4.313 4.527 0.044 0.000 0.272 36 F C 0.840 176.652 175.800 0.020 0.000 1.004 36 F CA 1.114 59.124 58.000 0.016 0.000 0.938 36 F CB -1.365 37.633 39.000 -0.002 0.000 0.939 36 F HN 0.988 nan 8.300 nan 0.000 0.833 37 N N -0.071 118.714 118.700 0.141 0.000 2.735 37 N HA -0.207 4.553 4.740 0.034 0.000 0.248 37 N C 1.056 176.616 175.510 0.085 0.000 1.083 37 N CA 0.589 53.693 53.050 0.091 0.000 0.703 37 N CB -0.959 37.581 38.487 0.087 0.000 1.005 37 N HN 1.394 nan 8.380 nan 0.000 0.550 38 G N -0.853 107.998 108.800 0.084 0.000 2.179 38 G HA2 -0.326 3.655 3.960 0.034 0.000 0.260 38 G HA3 -0.326 3.655 3.960 0.034 0.000 0.260 38 G C 0.487 175.447 174.900 0.100 0.000 0.977 38 G CA 0.704 45.851 45.100 0.078 0.000 0.641 38 G HN 0.668 nan 8.290 nan 0.000 0.533 39 E N -0.153 120.131 120.200 0.139 0.000 2.204 39 E HA 0.002 4.372 4.350 0.034 0.000 0.194 39 E C 1.293 177.986 176.600 0.156 0.000 0.989 39 E CA 1.030 57.514 56.400 0.141 0.000 0.824 39 E CB 0.138 29.934 29.700 0.160 0.000 0.756 39 E HN 0.485 nan 8.360 nan 0.000 0.477 40 K N 1.397 121.911 120.400 0.190 0.000 2.358 40 K HA 0.151 4.491 4.320 0.034 0.000 0.260 40 K C -1.102 175.642 176.600 0.239 0.000 0.956 40 K CA -0.596 55.794 56.287 0.170 0.000 0.834 40 K CB 0.676 33.239 32.500 0.105 0.000 1.102 40 K HN -0.199 nan 8.250 nan 0.000 0.431 41 K N 1.824 122.379 120.400 0.259 0.000 2.512 41 K HA 0.854 5.194 4.320 0.034 0.000 0.263 41 K C -1.469 175.277 176.600 0.245 0.000 0.966 41 K CA -1.183 55.250 56.287 0.243 0.000 0.851 41 K CB 2.126 34.692 32.500 0.110 0.000 1.395 41 K HN 0.585 nan 8.250 nan 0.000 0.440 42 A N 0.387 123.256 122.820 0.082 0.000 2.567 42 A HA 0.528 4.868 4.320 0.034 0.000 0.291 42 A C -1.402 176.123 177.584 -0.099 0.000 1.048 42 A CA -0.721 51.330 52.037 0.024 0.000 0.661 42 A CB 1.492 20.565 19.000 0.123 0.000 1.288 42 A HN 0.525 nan 8.150 nan 0.000 0.424 43 T N 2.068 116.585 114.554 -0.063 0.000 2.767 43 T HA 0.556 4.926 4.350 0.034 0.000 0.288 43 T C -0.334 174.304 174.700 -0.103 0.000 0.963 43 T CA -0.050 62.004 62.100 -0.076 0.000 1.019 43 T CB 0.249 69.095 68.868 -0.036 0.000 0.923 43 T HN 0.401 nan 8.240 nan 0.000 0.468 44 I N 3.145 123.633 120.570 -0.136 0.000 2.437 44 I HA 0.372 4.562 4.170 0.034 0.000 0.279 44 I C 0.663 176.723 176.117 -0.096 0.000 1.028 44 I CA -1.314 59.898 61.300 -0.147 0.000 1.142 44 I CB 0.377 38.227 38.000 -0.249 0.000 1.266 44 I HN 0.671 nan 8.210 nan 0.000 0.461 45 A N 4.199 126.981 122.820 -0.063 0.000 2.548 45 A HA 0.466 4.806 4.320 0.034 0.000 0.247 45 A C 1.379 178.940 177.584 -0.039 0.000 1.067 45 A CA 0.945 52.959 52.037 -0.038 0.000 0.757 45 A CB -0.215 18.770 19.000 -0.024 0.000 0.996 45 A HN 1.417 nan 8.150 nan 0.000 0.504 46 G N 1.891 110.679 108.800 -0.020 0.000 2.199 46 G HA2 -0.328 3.652 3.960 0.034 0.000 0.254 46 G HA3 -0.328 3.652 3.960 0.034 0.000 0.254 46 G C 1.134 176.026 174.900 -0.013 0.000 0.982 46 G CA 0.958 46.051 45.100 -0.012 0.000 0.632 46 G HN 0.988 nan 8.290 nan 0.000 0.529 47 K N 0.638 121.016 120.400 -0.037 0.000 2.057 47 K HA 0.073 4.413 4.320 0.034 0.000 0.206 47 K C 2.708 179.344 176.600 0.061 0.000 1.050 47 K CA 1.962 58.228 56.287 -0.035 0.000 0.935 47 K CB -0.800 31.635 32.500 -0.109 0.000 0.715 47 K HN 0.432 nan 8.250 nan 0.000 0.439 48 G N 1.353 110.202 108.800 0.080 0.000 2.440 48 G HA2 -0.300 3.680 3.960 0.034 0.000 0.218 48 G HA3 -0.300 3.680 3.960 0.034 0.000 0.218 48 G C 1.570 176.520 174.900 0.084 0.000 1.154 48 G CA 0.804 46.001 45.100 0.162 0.000 0.767 48 G HN 0.312 nan 8.290 nan 0.000 0.552 49 R N -0.011 120.516 120.500 0.045 0.000 2.070 49 R HA 0.043 4.404 4.340 0.034 0.000 0.233 49 R C 2.639 178.922 176.300 -0.027 0.000 1.137 49 R CA 1.171 57.274 56.100 0.005 0.000 0.945 49 R CB -0.447 29.862 30.300 0.015 0.000 0.845 49 R HN 0.396 nan 8.270 nan 0.000 0.430 50 L N 1.094 122.327 121.223 0.017 0.000 2.012 50 L HA -0.246 4.114 4.340 0.034 0.000 0.210 50 L C 2.189 179.058 176.870 -0.002 0.000 1.073 50 L CA 1.457 56.323 54.840 0.044 0.000 0.748 50 L CB -0.597 41.548 42.059 0.144 0.000 0.891 50 L HN 0.278 nan 8.230 nan 0.000 0.431 51 N N -0.132 118.566 118.700 -0.003 0.000 2.188 51 N HA -0.175 4.585 4.740 0.034 0.000 0.184 51 N C 1.650 176.862 175.510 -0.497 0.000 1.018 51 N CA 1.264 54.244 53.050 -0.117 0.000 0.858 51 N CB -0.523 38.018 38.487 0.090 0.000 0.989 51 N HN 0.312 nan 8.380 nan 0.000 0.426 52 N N 1.269 119.542 118.700 -0.711 0.000 2.120 52 N HA -0.122 4.639 4.740 0.034 0.000 0.188 52 N C 1.322 176.636 175.510 -0.325 0.000 1.024 52 N CA 1.289 53.854 53.050 -0.807 0.000 0.852 52 N CB 0.064 38.279 38.487 -0.453 0.000 1.003 52 N HN 0.314 nan 8.380 nan 0.000 0.424 53 E N -0.200 119.881 120.200 -0.198 0.000 2.072 53 E HA -0.113 4.258 4.350 0.034 0.000 0.191 53 E C 2.041 178.560 176.600 -0.134 0.000 0.985 53 E CA 1.014 57.344 56.400 -0.118 0.000 0.801 53 E CB -0.079 29.580 29.700 -0.069 0.000 0.750 53 E HN 0.482 nan 8.360 nan 0.000 0.452 54 I N 0.764 121.251 120.570 -0.139 0.000 2.252 54 I HA -0.245 3.945 4.170 0.034 0.000 0.245 54 I C 2.688 178.686 176.117 -0.198 0.000 1.102 54 I CA 0.692 61.910 61.300 -0.136 0.000 1.385 54 I CB -0.234 37.703 38.000 -0.104 0.000 1.064 54 I HN 0.054 nan 8.210 nan 0.000 0.414 55 S N 0.199 115.773 115.700 -0.209 0.000 2.370 55 S HA -0.200 4.291 4.470 0.034 0.000 0.226 55 S C 2.260 176.711 174.600 -0.249 0.000 1.033 55 S CA 2.057 60.134 58.200 -0.205 0.000 1.011 55 S CB -0.158 63.031 63.200 -0.020 0.000 0.852 55 S HN 0.400 nan 8.310 nan 0.000 0.457 56 S N 1.521 117.062 115.700 -0.265 0.000 2.359 56 S HA -0.041 4.449 4.470 0.034 0.000 0.224 56 S C 1.804 176.076 174.600 -0.546 0.000 1.035 56 S CA 1.511 59.369 58.200 -0.569 0.000 1.018 56 S CB -0.579 62.513 63.200 -0.179 0.000 0.876 56 S HN 0.459 nan 8.310 nan 0.000 0.448 57 L N 0.991 122.027 121.223 -0.311 0.000 2.012 57 L HA -0.132 4.228 4.340 0.034 0.000 0.210 57 L C 2.286 178.965 176.870 -0.317 0.000 1.073 57 L CA 1.168 55.856 54.840 -0.253 0.000 0.748 57 L CB -0.602 41.356 42.059 -0.168 0.000 0.891 57 L HN 0.297 nan 8.230 nan 0.000 0.431 58 L N -1.803 119.196 121.223 -0.373 0.000 2.093 58 L HA -0.186 4.174 4.340 0.034 0.000 0.208 58 L C 2.502 179.101 176.870 -0.451 0.000 1.085 58 L CA 1.038 55.607 54.840 -0.452 0.000 0.755 58 L CB -0.477 41.291 42.059 -0.486 0.000 0.904 58 L HN 0.124 nan 8.230 nan 0.000 0.435 59 F N 0.098 119.815 119.950 -0.388 0.000 2.234 59 F HA -0.135 4.427 4.527 0.059 0.000 0.299 59 F C 2.261 177.883 175.800 -0.297 0.000 1.087 59 F CA 1.064 58.863 58.000 -0.335 0.000 1.340 59 F CB -0.516 38.225 39.000 -0.431 0.000 1.031 59 F HN -0.069 nan 8.300 nan 0.000 0.500 60 L N -0.458 120.634 121.223 -0.219 0.000 2.093 60 L HA -0.187 4.174 4.340 0.034 0.000 0.208 60 L C 2.452 179.246 176.870 -0.127 0.000 1.085 60 L CA 1.119 55.889 54.840 -0.117 0.000 0.755 60 L CB -0.504 41.478 42.059 -0.129 0.000 0.904 60 L HN 0.002 nan 8.230 nan 0.000 0.435 61 K N 0.913 121.172 120.400 -0.234 0.000 2.097 61 K HA -0.120 4.220 4.320 0.034 0.000 0.205 61 K C 1.930 178.396 176.600 -0.224 0.000 1.050 61 K CA 1.487 57.586 56.287 -0.314 0.000 0.938 61 K CB -0.347 31.783 32.500 -0.616 0.000 0.718 61 K HN 0.162 nan 8.250 nan 0.000 0.442 62 L N 0.350 121.469 121.223 -0.174 0.000 2.046 62 L HA -0.096 4.264 4.340 0.034 0.000 0.208 62 L C 2.805 179.667 176.870 -0.014 0.000 1.077 62 L CA 1.533 56.323 54.840 -0.082 0.000 0.747 62 L CB -0.459 41.589 42.059 -0.018 0.000 0.896 62 L HN 0.274 nan 8.230 nan 0.000 0.432 63 R N 0.439 120.951 120.500 0.018 0.000 2.073 63 R HA -0.231 4.130 4.340 0.034 0.000 0.234 63 R C 2.233 178.538 176.300 0.008 0.000 1.134 63 R CA 1.856 57.981 56.100 0.041 0.000 0.952 63 R CB -0.243 30.101 30.300 0.073 0.000 0.850 63 R HN 0.360 nan 8.270 nan 0.000 0.433 64 E N -0.016 120.170 120.200 -0.024 0.000 2.153 64 E HA -0.163 4.208 4.350 0.034 0.000 0.194 64 E C 1.346 177.927 176.600 -0.032 0.000 0.988 64 E CA 1.210 57.591 56.400 -0.031 0.000 0.811 64 E CB -0.025 29.641 29.700 -0.057 0.000 0.746 64 E HN 0.498 nan 8.360 nan 0.000 0.466 65 A N -0.023 122.769 122.820 -0.046 0.000 2.238 65 A HA 0.204 4.544 4.320 0.034 0.000 0.208 65 A C 1.606 179.185 177.584 -0.008 0.000 1.177 65 A CA 1.035 53.050 52.037 -0.037 0.000 0.804 65 A CB -0.259 18.704 19.000 -0.061 0.000 0.823 65 A HN 0.439 nan 8.150 nan 0.000 0.482 66 G N -1.034 107.769 108.800 0.005 0.000 2.132 66 G HA2 -0.160 3.821 3.960 0.034 0.000 0.234 66 G HA3 -0.160 3.821 3.960 0.034 0.000 0.234 66 G C -0.137 174.786 174.900 0.039 0.000 0.989 66 G CA 0.079 45.192 45.100 0.021 0.000 0.676 66 G HN 0.298 nan 8.290 nan 0.000 0.522 67 I N 1.601 122.198 120.570 0.045 0.000 2.304 67 I HA 0.568 4.758 4.170 0.034 0.000 0.291 67 I C 1.123 177.301 176.117 0.103 0.000 1.018 67 I CA -0.890 60.456 61.300 0.076 0.000 1.260 67 I CB 0.631 38.674 38.000 0.071 0.000 1.390 67 I HN 0.387 nan 8.210 nan 0.000 0.475 68 A N 8.424 131.311 122.820 0.112 0.000 2.546 68 A HA 0.322 4.662 4.320 0.034 0.000 0.243 68 A C 0.419 178.091 177.584 0.146 0.000 1.063 68 A CA 0.022 52.129 52.037 0.117 0.000 0.757 68 A CB -0.073 18.993 19.000 0.110 0.000 0.991 68 A HN 0.928 nan 8.150 nan 0.000 0.503 69 N N 1.368 120.147 118.700 0.131 0.000 2.825 69 N HA 0.136 4.896 4.740 0.034 0.000 0.253 69 N C 0.072 175.645 175.510 0.105 0.000 1.426 69 N CA -0.396 52.728 53.050 0.123 0.000 0.851 69 N CB 0.489 39.101 38.487 0.208 0.000 1.470 69 N HN 0.680 nan 8.380 nan 0.000 0.517 70 H N -0.067 118.898 119.070 -0.174 0.000 2.555 70 H HA 0.138 4.710 4.556 0.026 0.000 0.269 70 H C -0.107 175.097 175.328 -0.206 0.000 0.988 70 H CA -0.476 55.470 56.048 -0.170 0.000 1.178 70 H CB -0.632 29.033 29.762 -0.161 0.000 1.373 70 H HN 0.484 nan 8.280 nan 0.000 0.588 71 F N 1.329 120.984 119.950 -0.491 0.000 2.543 71 F HA 0.165 4.715 4.527 0.038 0.000 0.375 71 F C 0.842 176.485 175.800 -0.262 0.000 1.075 71 F CA -0.063 57.614 58.000 -0.538 0.000 1.225 71 F CB 0.481 39.216 39.000 -0.442 0.000 1.099 71 F HN -0.042 nan 8.300 nan 0.000 0.561 72 I N 3.137 123.170 120.570 -0.895 0.000 2.900 72 I HA 0.108 4.299 4.170 0.034 0.000 0.251 72 I C -0.173 175.470 176.117 -0.789 0.000 1.102 72 I CA 0.281 61.216 61.300 -0.608 0.000 1.457 72 I CB 0.059 37.806 38.000 -0.421 0.000 1.285 72 I HN 0.629 nan 8.210 nan 0.000 0.459 73 E N 0.835 120.364 120.200 -1.117 0.000 2.388 73 E HA 0.259 4.629 4.350 0.034 0.000 0.281 73 E C -1.144 175.108 176.600 -0.580 0.000 1.046 73 E CA -0.907 55.060 56.400 -0.722 0.000 0.825 73 E CB 1.601 31.108 29.700 -0.322 0.000 1.243 73 E HN -0.077 nan 8.360 nan 0.000 0.438 74 K N 1.937 122.268 120.400 -0.115 0.000 2.298 74 K HA 0.261 4.602 4.320 0.034 0.000 0.280 74 K C 0.115 176.625 176.600 -0.149 0.000 1.032 74 K CA -0.220 56.055 56.287 -0.020 0.000 0.958 74 K CB 0.682 33.251 32.500 0.115 0.000 0.978 74 K HN 0.638 nan 8.250 nan 0.000 0.472 75 L N 1.723 122.812 121.223 -0.223 0.000 2.388 75 L HA 0.104 4.464 4.340 0.034 0.000 0.209 75 L C 0.648 177.435 176.870 -0.138 0.000 1.061 75 L CA 0.054 54.727 54.840 -0.278 0.000 0.834 75 L CB 0.423 42.109 42.059 -0.621 0.000 1.029 75 L HN 0.790 nan 8.230 nan 0.000 0.473 76 S N -2.399 113.247 115.700 -0.091 0.000 2.727 76 S HA 0.388 4.878 4.470 0.034 0.000 0.278 76 S C -2.413 172.183 174.600 -0.005 0.000 1.186 76 S CA -0.816 57.373 58.200 -0.018 0.000 0.836 76 S CB 0.982 64.200 63.200 0.030 0.000 1.186 76 S HN -0.240 nan 8.310 nan 0.000 0.499 77 P HA 0.000 nan 4.420 nan 0.000 0.222 77 P C 1.116 178.423 177.300 0.011 0.000 1.147 77 P CA 1.905 65.010 63.100 0.008 0.000 0.790 77 P CB -0.372 31.337 31.700 0.015 0.000 0.780 78 T N -5.043 109.539 114.554 0.047 0.000 3.003 78 T HA 0.243 4.614 4.350 0.034 0.000 0.261 78 T C 0.415 175.210 174.700 0.158 0.000 1.003 78 T CA -0.290 61.868 62.100 0.098 0.000 0.917 78 T CB 0.080 69.031 68.868 0.139 0.000 1.084 78 T HN 0.100 nan 8.240 nan 0.000 0.522 79 E N 1.402 121.647 120.200 0.075 0.000 2.299 79 E HA 0.617 4.987 4.350 0.034 0.000 0.265 79 E C -0.857 175.658 176.600 -0.141 0.000 0.911 79 E CA -1.043 55.360 56.400 0.004 0.000 0.789 79 E CB 1.749 31.412 29.700 -0.062 0.000 1.246 79 E HN 0.554 nan 8.360 nan 0.000 0.427 80 Q N 0.884 120.555 119.800 -0.215 0.000 2.482 80 Q HA 0.550 4.911 4.340 0.034 0.000 0.286 80 Q C -1.759 173.997 176.000 -0.407 0.000 1.007 80 Q CA -1.042 54.607 55.803 -0.255 0.000 0.801 80 Q CB 1.367 30.132 28.738 0.045 0.000 1.455 80 Q HN 0.375 nan 8.270 nan 0.000 0.398 81 L N 2.279 123.202 121.223 -0.500 0.000 2.295 81 L HA 0.751 5.111 4.340 0.034 0.000 0.285 81 L C -0.880 175.704 176.870 -0.478 0.000 1.035 81 L CA -0.391 54.188 54.840 -0.434 0.000 0.806 81 L CB 1.806 43.622 42.059 -0.405 0.000 1.214 81 L HN 0.676 nan 8.230 nan 0.000 0.426 82 V N 1.970 121.680 119.914 -0.339 0.000 3.130 82 V HA 0.665 4.805 4.120 0.034 0.000 0.310 82 V C -0.414 175.565 176.094 -0.191 0.000 1.158 82 V CA -1.220 60.833 62.300 -0.411 0.000 1.029 82 V CB 1.945 33.388 31.823 -0.633 0.000 1.057 82 V HN 0.695 nan 8.190 nan 0.000 0.436 83 R N 1.507 121.927 120.500 -0.133 0.000 2.389 83 R HA 0.395 4.756 4.340 0.034 0.000 0.295 83 R C 0.104 176.431 176.300 0.045 0.000 1.075 83 R CA -0.480 55.608 56.100 -0.020 0.000 1.005 83 R CB 0.780 31.087 30.300 0.013 0.000 0.987 83 R HN 0.767 nan 8.270 nan 0.000 0.452 84 R N 2.639 123.162 120.500 0.037 0.000 2.389 84 R HA 0.196 4.556 4.340 0.034 0.000 0.295 84 R C -0.262 176.068 176.300 0.050 0.000 1.075 84 R CA -0.270 55.860 56.100 0.051 0.000 1.005 84 R CB 0.560 30.884 30.300 0.041 0.000 0.987 84 R HN 0.540 nan 8.270 nan 0.000 0.452 85 V N 0.050 119.995 119.914 0.051 0.000 3.181 85 V HA 0.543 4.684 4.120 0.034 0.000 0.308 85 V C -0.657 175.454 176.094 0.029 0.000 1.214 85 V CA -0.927 61.399 62.300 0.043 0.000 1.053 85 V CB 2.237 34.090 31.823 0.050 0.000 1.069 85 V HN 0.676 nan 8.190 nan 0.000 0.441 86 T N 4.269 118.840 114.554 0.029 0.000 2.781 86 T HA 0.518 4.888 4.350 0.034 0.000 0.305 86 T C 0.076 174.793 174.700 0.029 0.000 1.001 86 T CA -0.163 61.947 62.100 0.018 0.000 0.950 86 T CB 0.099 68.978 68.868 0.019 0.000 0.955 86 T HN 0.552 nan 8.240 nan 0.000 0.471 87 I N 4.032 124.611 120.570 0.015 0.000 2.752 87 I HA 0.044 4.234 4.170 0.034 0.000 0.289 87 I C 0.787 176.940 176.117 0.060 0.000 1.197 87 I CA 0.051 61.372 61.300 0.035 0.000 1.432 87 I CB -0.057 37.944 38.000 0.002 0.000 1.359 87 I HN 0.565 nan 8.210 nan 0.000 0.571 88 I N 8.938 129.570 120.570 0.102 0.000 2.396 88 I HA 0.112 4.303 4.170 0.034 0.000 0.289 88 I C -1.487 174.711 176.117 0.135 0.000 1.056 88 I CA -1.505 59.862 61.300 0.112 0.000 1.365 88 I CB 0.832 38.910 38.000 0.130 0.000 1.407 88 I HN 0.368 nan 8.210 nan 0.000 0.509 89 P HA 0.109 nan 4.420 nan 0.000 0.237 89 P C -0.769 176.690 177.300 0.264 0.000 1.701 89 P CA 0.537 63.749 63.100 0.187 0.000 0.955 89 P CB -0.241 31.598 31.700 0.232 0.000 1.937 90 L N 0.658 122.025 121.223 0.240 0.000 2.431 90 L HA 0.413 4.773 4.340 0.034 0.000 0.266 90 L C 0.246 177.297 176.870 0.302 0.000 0.978 90 L CA -0.839 54.179 54.840 0.296 0.000 0.822 90 L CB 2.717 44.957 42.059 0.301 0.000 1.310 90 L HN -0.154 nan 8.230 nan 0.000 0.409 91 E N 2.997 123.388 120.200 0.318 0.000 2.081 91 E HA 0.284 4.654 4.350 0.034 0.000 0.276 91 E C -0.885 175.885 176.600 0.284 0.000 0.950 91 E CA -0.420 56.137 56.400 0.262 0.000 0.776 91 E CB 2.148 31.980 29.700 0.221 0.000 1.094 91 E HN 0.164 nan 8.360 nan 0.000 0.402 92 V N 4.185 124.234 119.914 0.225 0.000 2.334 92 V HA 0.179 4.319 4.120 0.034 0.000 0.267 92 V C 0.286 176.360 176.094 -0.035 0.000 1.040 92 V CA -0.655 61.681 62.300 0.060 0.000 0.866 92 V CB 1.142 33.110 31.823 0.240 0.000 1.019 92 V HN 0.316 nan 8.190 nan 0.000 0.468 93 V N 5.878 125.717 119.914 -0.126 0.000 2.472 93 V HA 0.501 4.641 4.120 0.034 0.000 0.290 93 V C -0.035 175.842 176.094 -0.362 0.000 1.037 93 V CA -0.550 61.639 62.300 -0.186 0.000 0.908 93 V CB 2.014 33.852 31.823 0.024 0.000 0.985 93 V HN 0.571 nan 8.190 nan 0.000 0.454 94 V N 5.847 125.378 119.914 -0.639 0.000 2.448 94 V HA 0.560 4.700 4.120 0.034 0.000 0.295 94 V C -0.131 175.656 176.094 -0.512 0.000 1.025 94 V CA -0.727 61.185 62.300 -0.647 0.000 0.859 94 V CB 1.843 33.064 31.823 -1.003 0.000 0.988 94 V HN 0.840 nan 8.190 nan 0.000 0.431 95 R N 3.493 123.825 120.500 -0.280 0.000 2.480 95 R HA 0.485 4.845 4.340 0.034 0.000 0.306 95 R C 0.060 176.278 176.300 -0.136 0.000 0.958 95 R CA -0.625 55.360 56.100 -0.193 0.000 0.861 95 R CB 1.555 31.775 30.300 -0.132 0.000 1.171 95 R HN 0.598 nan 8.270 nan 0.000 0.445 96 N N 0.600 119.227 118.700 -0.122 0.000 2.368 96 N HA 0.076 4.836 4.740 0.034 0.000 0.178 96 N C -0.157 175.300 175.510 -0.089 0.000 1.076 96 N CA 0.618 53.619 53.050 -0.082 0.000 0.889 96 N CB 0.993 39.446 38.487 -0.057 0.000 1.040 96 N HN 0.170 nan 8.380 nan 0.000 0.463 97 V N 0.909 120.744 119.914 -0.132 0.000 2.971 97 V HA 0.311 4.451 4.120 0.034 0.000 0.309 97 V C -0.159 175.874 176.094 -0.102 0.000 1.130 97 V CA -0.941 61.288 62.300 -0.119 0.000 0.964 97 V CB 2.915 34.620 31.823 -0.198 0.000 1.029 97 V HN -0.301 nan 8.190 nan 0.000 0.427 98 V N 3.172 123.065 119.914 -0.034 0.000 2.470 98 V HA 0.726 4.866 4.120 0.034 0.000 0.276 98 V C 0.520 176.636 176.094 0.037 0.000 1.040 98 V CA 0.835 63.135 62.300 -0.000 0.000 1.008 98 V CB 0.412 32.251 31.823 0.027 0.000 0.990 98 V HN 1.192 nan 8.190 nan 0.000 0.477 99 A N 3.907 126.745 122.820 0.030 0.000 2.536 99 A HA 0.887 5.228 4.320 0.034 0.000 0.293 99 A C 0.497 178.129 177.584 0.080 0.000 1.119 99 A CA 0.065 52.162 52.037 0.100 0.000 0.654 99 A CB 0.581 19.638 19.000 0.096 0.000 1.291 99 A HN 1.918 nan 8.150 nan 0.000 0.439 100 G N 0.477 109.350 108.800 0.121 0.000 2.672 100 G HA2 -0.228 3.752 3.960 0.034 0.000 0.324 100 G HA3 -0.228 3.752 3.960 0.034 0.000 0.324 100 G C 1.637 176.583 174.900 0.077 0.000 1.286 100 G CA 2.482 47.639 45.100 0.096 0.000 1.004 100 G HN 2.433 nan 8.290 nan 0.000 0.548 101 S N -0.327 115.407 115.700 0.057 0.000 2.399 101 S HA -0.027 4.463 4.470 0.034 0.000 0.231 101 S C 2.431 177.073 174.600 0.070 0.000 1.022 101 S CA 2.260 60.496 58.200 0.060 0.000 0.983 101 S CB -0.203 63.016 63.200 0.032 0.000 0.803 101 S HN 1.427 nan 8.310 nan 0.000 0.480 102 L N 2.201 123.462 121.223 0.064 0.000 2.056 102 L HA 0.249 4.610 4.340 0.034 0.000 0.207 102 L C 2.678 179.581 176.870 0.054 0.000 1.078 102 L CA 1.621 56.498 54.840 0.063 0.000 0.749 102 L CB -1.381 40.704 42.059 0.044 0.000 0.901 102 L HN 0.336 nan 8.230 nan 0.000 0.433 103 A N -0.559 122.295 122.820 0.057 0.000 1.940 103 A HA -0.281 4.060 4.320 0.034 0.000 0.219 103 A C 2.472 180.087 177.584 0.052 0.000 1.176 103 A CA 2.079 54.151 52.037 0.058 0.000 0.631 103 A CB -0.610 18.437 19.000 0.077 0.000 0.814 103 A HN 0.518 nan 8.150 nan 0.000 0.446 104 K N -0.584 119.848 120.400 0.055 0.000 2.103 104 K HA -0.100 4.240 4.320 0.034 0.000 0.204 104 K C 2.330 178.955 176.600 0.043 0.000 1.052 104 K CA 1.129 57.443 56.287 0.046 0.000 0.945 104 K CB -0.170 32.359 32.500 0.049 0.000 0.722 104 K HN 0.452 nan 8.250 nan 0.000 0.443 105 R N 1.204 121.734 120.500 0.052 0.000 2.081 105 R HA -0.100 4.260 4.340 0.034 0.000 0.235 105 R C 1.986 178.309 176.300 0.039 0.000 1.131 105 R CA 1.879 58.010 56.100 0.051 0.000 0.960 105 R CB -0.232 30.107 30.300 0.066 0.000 0.856 105 R HN 0.436 nan 8.270 nan 0.000 0.436 106 I N -3.555 117.037 120.570 0.036 0.000 3.956 106 I HA 0.410 4.600 4.170 0.034 0.000 0.333 106 I C 0.655 176.788 176.117 0.026 0.000 1.302 106 I CA 0.332 61.649 61.300 0.028 0.000 1.122 106 I CB 0.682 38.697 38.000 0.026 0.000 1.013 106 I HN 0.238 nan 8.210 nan 0.000 0.405 107 G N 2.373 111.190 108.800 0.028 0.000 2.249 107 G HA2 -0.224 3.757 3.960 0.034 0.000 0.273 107 G HA3 -0.224 3.757 3.960 0.034 0.000 0.273 107 G C -0.419 174.496 174.900 0.025 0.000 1.036 107 G CA 0.204 45.319 45.100 0.024 0.000 0.824 107 G HN 0.316 nan 8.290 nan 0.000 0.504 108 L N 0.423 121.664 121.223 0.031 0.000 2.330 108 L HA 0.541 4.901 4.340 0.034 0.000 0.271 108 L C 0.853 177.748 176.870 0.043 0.000 1.013 108 L CA -1.339 53.521 54.840 0.033 0.000 0.816 108 L CB 1.465 43.544 42.059 0.033 0.000 1.287 108 L HN 0.428 nan 8.230 nan 0.000 0.435 109 E N 1.787 122.013 120.200 0.042 0.000 2.392 109 E HA 0.082 4.453 4.350 0.034 0.000 0.264 109 E C -0.899 175.750 176.600 0.082 0.000 1.024 109 E CA -0.429 56.001 56.400 0.051 0.000 0.903 109 E CB 0.547 30.270 29.700 0.039 0.000 0.963 109 E HN 0.502 nan 8.360 nan 0.000 0.432 110 E N 0.899 121.163 120.200 0.107 0.000 2.414 110 E HA 0.208 4.578 4.350 0.034 0.000 0.263 110 E C 0.644 177.394 176.600 0.250 0.000 1.000 110 E CA 0.757 57.279 56.400 0.202 0.000 0.914 110 E CB 0.492 30.345 29.700 0.254 0.000 0.948 110 E HN 0.894 nan 8.360 nan 0.000 0.444 111 G N 2.793 111.794 108.800 0.335 0.000 2.218 111 G HA2 -0.244 3.737 3.960 0.034 0.000 0.216 111 G HA3 -0.244 3.737 3.960 0.034 0.000 0.216 111 G C 0.436 175.430 174.900 0.156 0.000 0.994 111 G CA -0.048 45.248 45.100 0.326 0.000 0.637 111 G HN 0.513 nan 8.290 nan 0.000 0.505 112 T N 4.914 119.532 114.554 0.107 0.000 2.871 112 T HA 0.426 4.796 4.350 0.034 0.000 0.296 112 T C -1.487 173.238 174.700 0.043 0.000 0.998 112 T CA 0.401 62.539 62.100 0.063 0.000 1.162 112 T CB 1.509 70.406 68.868 0.048 0.000 0.947 112 T HN 0.379 nan 8.240 nan 0.000 0.536 113 P HA 0.324 nan 4.420 nan 0.000 0.274 113 P C -0.794 176.510 177.300 0.007 0.000 1.246 113 P CA -0.444 62.666 63.100 0.018 0.000 0.795 113 P CB 0.890 32.603 31.700 0.022 0.000 1.006 114 L N 0.692 121.913 121.223 -0.003 0.000 2.370 114 L HA 0.299 4.659 4.340 0.034 0.000 0.266 114 L C 1.855 178.722 176.870 -0.005 0.000 1.002 114 L CA -0.578 54.257 54.840 -0.008 0.000 0.818 114 L CB 1.957 44.003 42.059 -0.021 0.000 1.325 114 L HN 0.347 nan 8.230 nan 0.000 0.418 115 E N 1.914 122.112 120.200 -0.003 0.000 2.110 115 E HA 0.012 4.383 4.350 0.034 0.000 0.193 115 E C 0.170 176.769 176.600 -0.002 0.000 0.988 115 E CA 1.269 57.668 56.400 -0.001 0.000 0.804 115 E CB 0.376 30.076 29.700 -0.000 0.000 0.745 115 E HN 0.662 nan 8.360 nan 0.000 0.458 116 A N -0.377 122.438 122.820 -0.007 0.000 2.606 116 A HA 0.571 4.911 4.320 0.034 0.000 0.293 116 A C -2.744 174.829 177.584 -0.019 0.000 1.082 116 A CA -1.493 50.539 52.037 -0.008 0.000 0.685 116 A CB 0.798 19.795 19.000 -0.005 0.000 1.284 116 A HN -0.014 nan 8.150 nan 0.000 0.408 117 P HA 0.316 nan 4.420 nan 0.000 0.266 117 P C -0.866 176.400 177.300 -0.056 0.000 1.195 117 P CA 0.098 63.175 63.100 -0.039 0.000 0.768 117 P CB 0.310 31.996 31.700 -0.024 0.000 0.838 118 L N 4.921 126.095 121.223 -0.083 0.000 2.296 118 L HA 0.437 4.797 4.340 0.034 0.000 0.286 118 L C -1.021 175.764 176.870 -0.143 0.000 1.023 118 L CA -0.434 54.352 54.840 -0.091 0.000 0.812 118 L CB 1.548 43.562 42.059 -0.075 0.000 1.223 118 L HN 0.050 nan 8.230 nan 0.000 0.421 119 V N 4.985 124.806 119.914 -0.154 0.000 2.398 119 V HA 0.533 4.673 4.120 0.034 0.000 0.286 119 V C -0.248 175.666 176.094 -0.300 0.000 1.026 119 V CA -0.572 61.573 62.300 -0.257 0.000 0.868 119 V CB 1.426 33.095 31.823 -0.258 0.000 0.982 119 V HN 0.822 nan 8.190 nan 0.000 0.443 120 E N 3.467 123.445 120.200 -0.371 0.000 2.288 120 E HA 0.612 4.982 4.350 0.034 0.000 0.268 120 E C -1.721 174.580 176.600 -0.499 0.000 0.885 120 E CA -0.598 55.596 56.400 -0.343 0.000 0.767 120 E CB 2.673 32.258 29.700 -0.190 0.000 1.220 120 E HN 0.491 nan 8.360 nan 0.000 0.427 121 F N 1.542 121.344 119.950 -0.247 0.000 2.482 121 F HA 0.423 4.973 4.527 0.039 0.000 0.331 121 F C -0.708 174.906 175.800 -0.310 0.000 1.115 121 F CA -0.556 57.351 58.000 -0.155 0.000 0.955 121 F CB 0.941 39.864 39.000 -0.127 0.000 1.136 121 F HN 0.363 nan 8.300 nan 0.000 0.452 122 Y N 1.776 122.212 120.300 0.227 0.000 2.446 122 Y HA 0.327 4.900 4.550 0.038 0.000 0.345 122 Y C -0.651 175.401 175.900 0.252 0.000 0.984 122 Y CA -1.210 57.004 58.100 0.189 0.000 1.058 122 Y CB 1.223 39.757 38.460 0.123 0.000 1.220 122 Y HN 0.414 nan 8.280 nan 0.000 0.455 123 Y N 3.878 124.303 120.300 0.208 0.000 2.496 123 Y HA 0.121 4.690 4.550 0.031 0.000 0.334 123 Y C 0.270 176.249 175.900 0.133 0.000 1.080 123 Y CA -1.290 56.888 58.100 0.130 0.000 1.355 123 Y CB 0.534 39.040 38.460 0.077 0.000 1.193 123 Y HN 0.535 nan 8.280 nan 0.000 0.523 124 K N 6.476 127.026 120.400 0.249 0.000 2.127 124 K HA 0.093 4.433 4.320 0.034 0.000 0.261 124 K C -0.719 175.745 176.600 -0.225 0.000 1.129 124 K CA 0.093 56.403 56.287 0.038 0.000 0.993 124 K CB -0.435 32.118 32.500 0.088 0.000 1.410 124 K HN 0.661 nan 8.250 nan 0.000 0.380 125 N N 3.898 122.408 118.700 -0.316 0.000 2.701 125 N HA 0.034 4.794 4.740 0.034 0.000 0.258 125 N C -0.599 174.801 175.510 -0.183 0.000 1.262 125 N CA -0.299 52.512 53.050 -0.398 0.000 0.780 125 N CB 1.191 39.155 38.487 -0.871 0.000 1.380 125 N HN 0.434 nan 8.380 nan 0.000 0.548 126 D N 0.952 121.298 120.400 -0.091 0.000 2.178 126 D HA -0.121 4.539 4.640 0.034 0.000 0.201 126 D C 0.652 176.935 176.300 -0.029 0.000 0.980 126 D CA 1.094 55.073 54.000 -0.035 0.000 0.842 126 D CB 0.402 41.199 40.800 -0.005 0.000 0.948 126 D HN 0.534 nan 8.370 nan 0.000 0.472 127 D N 0.019 120.392 120.400 -0.044 0.000 2.218 127 D HA -0.057 4.603 4.640 0.034 0.000 0.204 127 D C 1.788 178.076 176.300 -0.021 0.000 0.976 127 D CA 0.404 54.388 54.000 -0.026 0.000 0.853 127 D CB 0.002 40.785 40.800 -0.028 0.000 0.939 127 D HN 0.277 nan 8.370 nan 0.000 0.481 128 L N -1.102 120.096 121.223 -0.042 0.000 2.607 128 L HA 0.252 4.612 4.340 0.034 0.000 0.228 128 L C 1.258 178.139 176.870 0.018 0.000 1.123 128 L CA 0.161 54.995 54.840 -0.010 0.000 0.890 128 L CB 0.240 42.291 42.059 -0.014 0.000 1.103 128 L HN 0.062 nan 8.230 nan 0.000 0.468 129 G N 0.286 109.092 108.800 0.011 0.000 2.147 129 G HA2 -0.263 3.717 3.960 0.034 0.000 0.244 129 G HA3 -0.263 3.717 3.960 0.034 0.000 0.244 129 G C -0.004 174.929 174.900 0.056 0.000 1.005 129 G CA 0.017 45.139 45.100 0.035 0.000 0.713 129 G HN 0.503 nan 8.290 nan 0.000 0.515 130 D N -0.799 119.629 120.400 0.046 0.000 2.803 130 D HA -0.135 4.525 4.640 0.034 0.000 0.233 130 D C -1.340 175.100 176.300 0.234 0.000 1.182 130 D CA 1.405 55.470 54.000 0.108 0.000 0.726 130 D CB -1.006 39.830 40.800 0.061 0.000 0.987 130 D HN 0.612 nan 8.370 nan 0.000 0.412 131 P HA 0.089 nan 4.420 nan 0.000 0.271 131 P C 0.454 177.939 177.300 0.309 0.000 1.218 131 P CA -0.798 62.454 63.100 0.254 0.000 0.780 131 P CB 0.886 32.688 31.700 0.170 0.000 0.901 132 L N 3.306 124.668 121.223 0.232 0.000 2.485 132 L HA 0.158 4.519 4.340 0.034 0.000 0.275 132 L C -0.633 176.226 176.870 -0.018 0.000 1.207 132 L CA 0.467 55.242 54.840 -0.110 0.000 0.855 132 L CB -0.452 41.537 42.059 -0.117 0.000 1.114 132 L HN 0.238 nan 8.230 nan 0.000 0.485 133 L N 5.748 126.929 121.223 -0.070 0.000 2.365 133 L HA 0.451 4.812 4.340 0.034 0.000 0.273 133 L C -0.464 176.403 176.870 -0.004 0.000 1.000 133 L CA -0.786 54.096 54.840 0.071 0.000 0.819 133 L CB 1.800 43.866 42.059 0.012 0.000 1.284 133 L HN 0.589 nan 8.230 nan 0.000 0.418 134 L N 1.829 123.026 121.223 -0.044 0.000 2.436 134 L HA 0.181 4.541 4.340 0.034 0.000 0.265 134 L C 1.342 178.004 176.870 -0.347 0.000 1.168 134 L CA -0.164 54.499 54.840 -0.295 0.000 0.815 134 L CB 0.975 42.663 42.059 -0.618 0.000 1.109 134 L HN 0.699 nan 8.230 nan 0.000 0.462 135 E N 0.362 120.374 120.200 -0.314 0.000 2.160 135 E HA -0.216 4.155 4.350 0.034 0.000 0.195 135 E C 1.097 177.239 176.600 -0.764 0.000 0.991 135 E CA 1.204 57.288 56.400 -0.527 0.000 0.810 135 E CB 0.137 29.650 29.700 -0.312 0.000 0.742 135 E HN 0.613 nan 8.360 nan 0.000 0.466 136 D N 0.006 120.153 120.400 -0.421 0.000 2.178 136 D HA -0.150 4.510 4.640 0.034 0.000 0.201 136 D C 1.737 177.894 176.300 -0.238 0.000 0.980 136 D CA 0.984 54.850 54.000 -0.224 0.000 0.842 136 D CB -0.134 40.578 40.800 -0.146 0.000 0.948 136 D HN 0.328 nan 8.370 nan 0.000 0.472 137 H N 0.496 119.412 119.070 -0.257 0.000 2.423 137 H HA 0.014 4.589 4.556 0.032 0.000 0.297 137 H C 2.438 177.566 175.328 -0.334 0.000 1.075 137 H CA 0.353 56.262 56.048 -0.233 0.000 1.342 137 H CB -0.261 29.379 29.762 -0.202 0.000 1.395 137 H HN 0.250 nan 8.280 nan 0.000 0.530 138 I N 0.161 120.481 120.570 -0.417 0.000 2.226 138 I HA -0.269 3.921 4.170 0.034 0.000 0.245 138 I C 1.847 177.747 176.117 -0.361 0.000 1.100 138 I CA 1.157 62.150 61.300 -0.513 0.000 1.374 138 I CB -0.334 37.189 38.000 -0.795 0.000 1.057 138 I HN 0.036 nan 8.210 nan 0.000 0.413 139 F N 0.603 120.481 119.950 -0.120 0.000 2.259 139 F HA -0.068 4.480 4.527 0.036 0.000 0.298 139 F C 2.313 178.073 175.800 -0.068 0.000 1.088 139 F CA 0.792 58.735 58.000 -0.094 0.000 1.358 139 F CB -1.027 37.920 39.000 -0.089 0.000 1.040 139 F HN -0.027 nan 8.300 nan 0.000 0.505 140 I N -0.382 120.233 120.570 0.075 0.000 2.315 140 I HA -0.261 3.929 4.170 0.034 0.000 0.248 140 I C 2.136 178.249 176.117 -0.007 0.000 1.117 140 I CA 1.249 62.574 61.300 0.041 0.000 1.404 140 I CB -0.430 37.595 38.000 0.041 0.000 1.071 140 I HN 0.103 nan 8.210 nan 0.000 0.419 141 L N 0.449 121.631 121.223 -0.067 0.000 2.478 141 L HA -0.024 4.336 4.340 0.034 0.000 0.223 141 L C 0.790 177.627 176.870 -0.055 0.000 1.140 141 L CA 0.338 55.116 54.840 -0.104 0.000 0.842 141 L CB -0.037 41.870 42.059 -0.254 0.000 0.953 141 L HN 0.198 nan 8.230 nan 0.000 0.452 142 K N -0.773 119.618 120.400 -0.015 0.000 3.281 142 K HA -0.213 4.127 4.320 0.034 0.000 0.295 142 K C 0.962 177.563 176.600 0.002 0.000 1.233 142 K CA 0.574 56.870 56.287 0.016 0.000 0.866 142 K CB -2.102 30.406 32.500 0.013 0.000 1.265 142 K HN 0.349 nan 8.250 nan 0.000 0.482 143 L N -0.766 120.433 121.223 -0.039 0.000 2.093 143 L HA -0.037 4.323 4.340 0.034 0.000 0.208 143 L C 1.143 178.008 176.870 -0.008 0.000 1.085 143 L CA 1.592 56.411 54.840 -0.035 0.000 0.755 143 L CB -0.148 41.855 42.059 -0.093 0.000 0.904 143 L HN 0.378 nan 8.230 nan 0.000 0.435 144 A N -1.095 121.725 122.820 0.000 0.000 2.612 144 A HA 0.537 4.877 4.320 0.034 0.000 0.293 144 A C -0.322 177.335 177.584 0.121 0.000 1.075 144 A CA -0.339 51.714 52.037 0.027 0.000 0.680 144 A CB 1.156 20.142 19.000 -0.024 0.000 1.279 144 A HN 0.057 nan 8.150 nan 0.000 0.411 145 S N 0.212 115.959 115.700 0.078 0.000 2.645 145 S HA 0.392 4.882 4.470 0.034 0.000 0.266 145 S C 0.951 175.595 174.600 0.075 0.000 1.258 145 S CA -0.188 58.036 58.200 0.041 0.000 0.990 145 S CB 0.740 63.924 63.200 -0.026 0.000 0.967 145 S HN 0.731 nan 8.310 nan 0.000 0.556 146 R N 0.658 121.039 120.500 -0.198 0.000 2.081 146 R HA -0.085 4.275 4.340 0.034 0.000 0.235 146 R C 2.300 178.575 176.300 -0.042 0.000 1.131 146 R CA 1.892 57.845 56.100 -0.244 0.000 0.960 146 R CB -0.386 29.601 30.300 -0.521 0.000 0.856 146 R HN 0.770 nan 8.270 nan 0.000 0.436 147 E N 0.449 120.611 120.200 -0.063 0.000 2.106 147 E HA -0.186 4.184 4.350 0.034 0.000 0.192 147 E C 1.863 178.453 176.600 -0.015 0.000 0.984 147 E CA 0.997 57.376 56.400 -0.034 0.000 0.806 147 E CB 0.057 29.733 29.700 -0.040 0.000 0.750 147 E HN 0.437 nan 8.360 nan 0.000 0.458 148 E N 0.391 120.586 120.200 -0.009 0.000 2.072 148 E HA -0.144 4.226 4.350 0.034 0.000 0.191 148 E C 2.238 178.818 176.600 -0.032 0.000 0.985 148 E CA 0.955 57.342 56.400 -0.021 0.000 0.801 148 E CB 0.080 29.773 29.700 -0.013 0.000 0.750 148 E HN 0.058 nan 8.360 nan 0.000 0.452 149 V N 1.451 121.359 119.914 -0.009 0.000 2.343 149 V HA -0.279 3.862 4.120 0.034 0.000 0.247 149 V C 2.333 178.449 176.094 0.037 0.000 1.051 149 V CA 1.855 64.112 62.300 -0.072 0.000 1.036 149 V CB -0.691 31.053 31.823 -0.132 0.000 0.654 149 V HN 0.312 nan 8.190 nan 0.000 0.451 150 A N -0.028 122.819 122.820 0.045 0.000 1.902 150 A HA -0.111 4.230 4.320 0.034 0.000 0.217 150 A C 2.417 180.016 177.584 0.026 0.000 1.181 150 A CA 2.067 54.134 52.037 0.051 0.000 0.623 150 A CB -0.750 18.267 19.000 0.028 0.000 0.818 150 A HN 0.570 nan 8.150 nan 0.000 0.443 151 A N -0.314 122.500 122.820 -0.011 0.000 1.930 151 A HA 0.005 4.346 4.320 0.034 0.000 0.217 151 A C 2.145 179.665 177.584 -0.107 0.000 1.175 151 A CA 1.390 53.400 52.037 -0.045 0.000 0.627 151 A CB -0.546 18.420 19.000 -0.056 0.000 0.815 151 A HN 0.473 nan 8.150 nan 0.000 0.443 152 L N -0.928 120.211 121.223 -0.140 0.000 2.093 152 L HA -0.179 4.181 4.340 0.034 0.000 0.208 152 L C 2.603 179.420 176.870 -0.088 0.000 1.085 152 L CA 1.887 56.545 54.840 -0.304 0.000 0.755 152 L CB -0.418 41.549 42.059 -0.155 0.000 0.904 152 L HN 0.439 nan 8.230 nan 0.000 0.435 153 K N -0.354 120.096 120.400 0.084 0.000 2.057 153 K HA -0.181 4.159 4.320 0.034 0.000 0.206 153 K C 2.298 178.920 176.600 0.038 0.000 1.050 153 K CA 1.101 57.433 56.287 0.076 0.000 0.935 153 K CB 0.114 32.694 32.500 0.134 0.000 0.715 153 K HN 0.200 nan 8.250 nan 0.000 0.439 154 Q N 0.014 119.832 119.800 0.029 0.000 2.084 154 Q HA -0.127 4.233 4.340 0.034 0.000 0.202 154 Q C 2.205 178.237 176.000 0.053 0.000 0.978 154 Q CA 1.609 57.432 55.803 0.033 0.000 0.844 154 Q CB -0.420 28.331 28.738 0.022 0.000 0.898 154 Q HN 0.429 nan 8.270 nan 0.000 0.426 155 A N 1.376 124.216 122.820 0.033 0.000 1.902 155 A HA -0.075 4.265 4.320 0.034 0.000 0.217 155 A C 2.384 180.116 177.584 0.247 0.000 1.181 155 A CA 1.986 54.092 52.037 0.114 0.000 0.623 155 A CB -0.719 18.300 19.000 0.031 0.000 0.818 155 A HN 0.374 nan 8.150 nan 0.000 0.443 156 A N -0.393 122.581 122.820 0.257 0.000 1.933 156 A HA -0.012 4.328 4.320 0.034 0.000 0.218 156 A C 2.134 179.870 177.584 0.254 0.000 1.175 156 A CA 1.441 53.677 52.037 0.331 0.000 0.628 156 A CB -0.556 18.574 19.000 0.216 0.000 0.814 156 A HN 0.472 nan 8.150 nan 0.000 0.444 157 L N -0.995 120.314 121.223 0.144 0.000 2.201 157 L HA -0.139 4.222 4.340 0.034 0.000 0.212 157 L C 3.003 179.950 176.870 0.129 0.000 1.105 157 L CA 0.800 55.711 54.840 0.118 0.000 0.775 157 L CB -0.447 41.649 42.059 0.062 0.000 0.913 157 L HN 0.454 nan 8.230 nan 0.000 0.440 158 A N -0.374 122.521 122.820 0.125 0.000 1.929 158 A HA -0.108 4.232 4.320 0.034 0.000 0.216 158 A C 2.313 179.956 177.584 0.099 0.000 1.176 158 A CA 1.293 53.389 52.037 0.099 0.000 0.628 158 A CB -0.621 18.434 19.000 0.093 0.000 0.816 158 A HN 0.164 nan 8.150 nan 0.000 0.444 159 V N 0.970 120.969 119.914 0.143 0.000 2.343 159 V HA -0.258 3.882 4.120 0.034 0.000 0.247 159 V C 2.465 178.580 176.094 0.035 0.000 1.051 159 V CA 2.321 64.663 62.300 0.070 0.000 1.036 159 V CB -1.051 30.834 31.823 0.104 0.000 0.654 159 V HN 0.742 nan 8.190 nan 0.000 0.451 160 N N 0.497 119.341 118.700 0.240 0.000 2.120 160 N HA -0.189 4.572 4.740 0.034 0.000 0.188 160 N C 1.518 177.103 175.510 0.125 0.000 1.024 160 N CA 1.801 55.022 53.050 0.284 0.000 0.852 160 N CB -0.285 38.431 38.487 0.381 0.000 1.003 160 N HN 0.441 nan 8.380 nan 0.000 0.424 161 D N -0.411 120.046 120.400 0.095 0.000 2.104 161 D HA -0.129 4.531 4.640 0.034 0.000 0.194 161 D C 2.029 178.348 176.300 0.031 0.000 0.994 161 D CA 1.092 55.127 54.000 0.058 0.000 0.830 161 D CB -0.449 40.380 40.800 0.047 0.000 0.959 161 D HN 0.138 nan 8.370 nan 0.000 0.452 162 V N 1.068 120.984 119.914 0.004 0.000 2.270 162 V HA -0.185 3.956 4.120 0.034 0.000 0.245 162 V C 2.661 178.722 176.094 -0.056 0.000 1.043 162 V CA 1.139 63.416 62.300 -0.038 0.000 1.014 162 V CB -0.466 31.311 31.823 -0.076 0.000 0.645 162 V HN 0.177 nan 8.190 nan 0.000 0.447 163 L N -0.508 120.661 121.223 -0.089 0.000 2.109 163 L HA -0.101 4.260 4.340 0.034 0.000 0.207 163 L C 2.711 179.640 176.870 0.097 0.000 1.086 163 L CA 1.419 56.205 54.840 -0.089 0.000 0.760 163 L CB -0.614 41.325 42.059 -0.199 0.000 0.910 163 L HN 0.255 nan 8.230 nan 0.000 0.437 164 R N 0.472 121.034 120.500 0.103 0.000 2.081 164 R HA -0.213 4.147 4.340 0.034 0.000 0.235 164 R C 2.333 178.706 176.300 0.121 0.000 1.131 164 R CA 1.537 57.722 56.100 0.142 0.000 0.960 164 R CB -0.208 30.156 30.300 0.107 0.000 0.856 164 R HN 0.185 nan 8.270 nan 0.000 0.436 165 L N 0.286 121.556 121.223 0.077 0.000 2.027 165 L HA -0.179 4.182 4.340 0.034 0.000 0.206 165 L C 2.284 179.186 176.870 0.053 0.000 1.074 165 L CA 1.972 56.846 54.840 0.057 0.000 0.745 165 L CB -0.896 41.187 42.059 0.040 0.000 0.898 165 L HN 0.286 nan 8.230 nan 0.000 0.433 166 H N -1.467 117.550 119.070 -0.089 0.000 2.319 166 H HA -0.226 4.348 4.556 0.030 0.000 0.299 166 H C 2.108 177.331 175.328 -0.174 0.000 1.092 166 H CA 2.425 58.361 56.048 -0.186 0.000 1.302 166 H CB -0.020 29.539 29.762 -0.337 0.000 1.373 166 H HN 0.384 nan 8.280 nan 0.000 0.497 167 F N 0.577 120.492 119.950 -0.058 0.000 2.146 167 F HA -0.069 4.461 4.527 0.006 0.000 0.298 167 F C 2.905 178.651 175.800 -0.090 0.000 1.096 167 F CA 1.011 58.948 58.000 -0.105 0.000 1.275 167 F CB -0.792 38.166 39.000 -0.069 0.000 1.008 167 F HN 0.209 nan 8.300 nan 0.000 0.480 168 A N -0.052 122.849 122.820 0.134 0.000 1.940 168 A HA -0.213 4.127 4.320 0.034 0.000 0.219 168 A C 2.059 179.654 177.584 0.020 0.000 1.176 168 A CA 1.799 53.876 52.037 0.067 0.000 0.631 168 A CB -0.801 18.231 19.000 0.054 0.000 0.814 168 A HN 0.461 nan 8.150 nan 0.000 0.446 169 E N -0.702 119.485 120.200 -0.022 0.000 2.265 169 E HA -0.126 4.244 4.350 0.034 0.000 0.196 169 E C 1.241 177.800 176.600 -0.068 0.000 0.996 169 E CA 0.749 57.118 56.400 -0.052 0.000 0.832 169 E CB -0.073 29.576 29.700 -0.085 0.000 0.756 169 E HN 0.528 nan 8.360 nan 0.000 0.491 170 R N 0.290 120.747 120.500 -0.072 0.000 2.552 170 R HA 0.184 4.544 4.340 0.034 0.000 0.314 170 R C -0.415 175.891 176.300 0.010 0.000 1.041 170 R CA -0.070 55.997 56.100 -0.055 0.000 1.076 170 R CB -0.039 30.192 30.300 -0.115 0.000 1.290 170 R HN 0.143 nan 8.270 nan 0.000 0.563 171 N N -0.421 118.292 118.700 0.021 0.000 2.754 171 N HA -0.159 4.602 4.740 0.034 0.000 0.248 171 N C -1.307 174.234 175.510 0.053 0.000 1.093 171 N CA 0.287 53.357 53.050 0.034 0.000 0.699 171 N CB -0.607 37.894 38.487 0.023 0.000 1.016 171 N HN -0.045 nan 8.380 nan 0.000 0.552 172 V N 0.739 120.698 119.914 0.076 0.000 2.531 172 V HA 0.361 4.502 4.120 0.034 0.000 0.301 172 V C 0.269 176.370 176.094 0.011 0.000 1.034 172 V CA -0.666 61.661 62.300 0.045 0.000 0.865 172 V CB 1.948 33.803 31.823 0.053 0.000 0.995 172 V HN 0.120 nan 8.190 nan 0.000 0.424 173 R N 3.559 124.045 120.500 -0.024 0.000 2.221 173 R HA 0.447 4.808 4.340 0.034 0.000 0.327 173 R C -0.696 175.477 176.300 -0.211 0.000 1.033 173 R CA -0.730 55.335 56.100 -0.059 0.000 0.887 173 R CB 1.161 31.458 30.300 -0.005 0.000 1.057 173 R HN 0.512 nan 8.270 nan 0.000 0.455 174 L N 5.746 126.862 121.223 -0.179 0.000 2.363 174 L HA 0.103 4.463 4.340 0.034 0.000 0.286 174 L C 0.756 177.502 176.870 -0.207 0.000 1.106 174 L CA 0.243 54.946 54.840 -0.229 0.000 0.859 174 L CB 0.295 42.333 42.059 -0.036 0.000 1.223 174 L HN 0.688 nan 8.230 nan 0.000 0.446 175 I N 2.647 122.989 120.570 -0.379 0.000 2.286 175 I HA 0.022 4.213 4.170 0.034 0.000 0.245 175 I C 0.417 176.368 176.117 -0.275 0.000 1.104 175 I CA 0.860 61.874 61.300 -0.477 0.000 1.397 175 I CB -1.163 36.277 38.000 -0.933 0.000 1.072 175 I HN 0.785 nan 8.210 nan 0.000 0.417 176 D N -0.602 119.689 120.400 -0.181 0.000 2.710 176 D HA 0.463 5.123 4.640 0.034 0.000 0.276 176 D C -0.720 175.594 176.300 0.023 0.000 1.267 176 D CA -0.703 53.217 54.000 -0.134 0.000 0.772 176 D CB 1.097 41.788 40.800 -0.181 0.000 1.299 176 D HN -0.017 nan 8.370 nan 0.000 0.421 177 F N -2.577 117.314 119.950 -0.099 0.000 2.741 177 F HA 0.706 5.225 4.527 -0.014 0.000 0.311 177 F C -1.731 174.039 175.800 -0.051 0.000 1.149 177 F CA -1.115 56.835 58.000 -0.083 0.000 0.930 177 F CB 1.786 40.739 39.000 -0.078 0.000 1.312 177 F HN 0.521 nan 8.300 nan 0.000 0.450 178 K N 2.566 123.072 120.400 0.176 0.000 2.345 178 K HA 0.789 5.129 4.320 0.034 0.000 0.255 178 K C -1.958 174.740 176.600 0.163 0.000 0.934 178 K CA -0.594 55.747 56.287 0.090 0.000 0.801 178 K CB 1.689 34.205 32.500 0.027 0.000 1.137 178 K HN 0.848 nan 8.250 nan 0.000 0.424 179 L N 2.351 123.658 121.223 0.141 0.000 2.323 179 L HA 0.565 4.926 4.340 0.034 0.000 0.265 179 L C -0.538 176.340 176.870 0.013 0.000 1.012 179 L CA -0.993 53.876 54.840 0.049 0.000 0.820 179 L CB 2.190 44.257 42.059 0.013 0.000 1.334 179 L HN 0.660 nan 8.230 nan 0.000 0.427 180 E N 0.810 120.925 120.200 -0.141 0.000 2.272 180 E HA 0.569 4.939 4.350 0.034 0.000 0.269 180 E C -1.725 174.725 176.600 -0.249 0.000 0.877 180 E CA -0.497 55.876 56.400 -0.045 0.000 0.755 180 E CB 2.682 32.381 29.700 -0.001 0.000 1.192 180 E HN 0.224 nan 8.360 nan 0.000 0.422 181 F N 0.295 120.283 119.950 0.064 0.000 2.579 181 F HA 0.733 5.306 4.527 0.077 0.000 0.324 181 F C 0.761 176.576 175.800 0.025 0.000 1.058 181 F CA -0.560 57.465 58.000 0.042 0.000 0.944 181 F CB 2.288 41.334 39.000 0.076 0.000 1.245 181 F HN 0.472 nan 8.300 nan 0.000 0.477 182 G N 0.713 109.634 108.800 0.201 0.000 2.642 182 G HA2 0.689 4.669 3.960 0.034 0.000 0.293 182 G HA3 0.689 4.669 3.960 0.034 0.000 0.293 182 G C -1.677 173.289 174.900 0.109 0.000 1.341 182 G CA -1.070 44.100 45.100 0.117 0.000 0.916 182 G HN 0.506 nan 8.290 nan 0.000 0.474 183 R N -0.122 120.424 120.500 0.076 0.000 2.540 183 R HA 0.590 4.951 4.340 0.034 0.000 0.287 183 R C 0.449 176.779 176.300 0.049 0.000 0.980 183 R CA -0.572 55.565 56.100 0.061 0.000 0.966 183 R CB 1.664 31.992 30.300 0.047 0.000 1.106 183 R HN 0.703 nan 8.270 nan 0.000 0.480 184 T N -1.623 112.958 114.554 0.045 0.000 2.862 184 T HA 0.317 4.688 4.350 0.034 0.000 0.276 184 T C 1.390 176.108 174.700 0.029 0.000 0.974 184 T CA -0.323 61.799 62.100 0.038 0.000 0.966 184 T CB 1.430 70.320 68.868 0.037 0.000 1.072 184 T HN 0.574 nan 8.240 nan 0.000 0.538 185 A N 0.235 123.069 122.820 0.025 0.000 1.978 185 A HA -0.042 4.298 4.320 0.034 0.000 0.220 185 A C 1.727 179.322 177.584 0.018 0.000 1.170 185 A CA 1.460 53.509 52.037 0.020 0.000 0.636 185 A CB -0.848 18.163 19.000 0.017 0.000 0.810 185 A HN 0.856 nan 8.150 nan 0.000 0.448 186 D N -1.433 118.978 120.400 0.019 0.000 2.319 186 D HA 0.290 4.951 4.640 0.034 0.000 0.230 186 D C 1.350 177.660 176.300 0.017 0.000 1.094 186 D CA 0.987 54.997 54.000 0.016 0.000 0.856 186 D CB 0.121 40.930 40.800 0.016 0.000 0.915 186 D HN 0.584 nan 8.370 nan 0.000 0.517 187 G N 0.578 109.391 108.800 0.020 0.000 2.176 187 G HA2 -0.254 3.726 3.960 0.034 0.000 0.253 187 G HA3 -0.254 3.726 3.960 0.034 0.000 0.253 187 G C 0.684 175.599 174.900 0.025 0.000 0.979 187 G CA 0.174 45.286 45.100 0.020 0.000 0.641 187 G HN 0.617 nan 8.290 nan 0.000 0.530 188 A N -0.309 122.528 122.820 0.029 0.000 2.386 188 A HA 0.687 5.027 4.320 0.034 0.000 0.246 188 A C 0.390 178.004 177.584 0.051 0.000 1.089 188 A CA 0.494 52.552 52.037 0.036 0.000 0.790 188 A CB 0.335 19.358 19.000 0.038 0.000 1.042 188 A HN 0.876 nan 8.150 nan 0.000 0.497 189 I N 0.587 121.195 120.570 0.063 0.000 2.509 189 I HA 0.407 4.598 4.170 0.034 0.000 0.293 189 I C -0.804 175.403 176.117 0.150 0.000 1.020 189 I CA -0.194 61.165 61.300 0.099 0.000 1.088 189 I CB 1.661 39.701 38.000 0.066 0.000 1.267 189 I HN 0.449 nan 8.210 nan 0.000 0.430 190 L N 5.870 127.207 121.223 0.190 0.000 2.381 190 L HA 0.459 4.819 4.340 0.034 0.000 0.268 190 L C -0.652 176.345 176.870 0.211 0.000 0.997 190 L CA -0.996 53.958 54.840 0.189 0.000 0.818 190 L CB 2.316 44.438 42.059 0.106 0.000 1.310 190 L HN 0.392 nan 8.230 nan 0.000 0.416 191 L N 2.860 124.182 121.223 0.166 0.000 2.455 191 L HA 0.561 4.921 4.340 0.034 0.000 0.272 191 L C 0.112 176.786 176.870 -0.327 0.000 1.174 191 L CA 0.750 55.459 54.840 -0.217 0.000 0.869 191 L CB 0.708 42.707 42.059 -0.100 0.000 1.130 191 L HN 0.779 nan 8.230 nan 0.000 0.474 192 A N 3.292 125.797 122.820 -0.525 0.000 3.042 192 A HA 0.741 5.082 4.320 0.034 0.000 0.229 192 A C 0.146 177.385 177.584 -0.576 0.000 1.185 192 A CA 0.310 51.758 52.037 -0.982 0.000 0.844 192 A CB -0.072 18.637 19.000 -0.486 0.000 1.403 192 A HN 0.941 nan 8.150 nan 0.000 0.555 193 D N -1.341 118.955 120.400 -0.173 0.000 4.089 193 D HA -0.205 4.456 4.640 0.034 0.000 0.141 193 D C 0.149 176.706 176.300 0.428 0.000 0.858 193 D CA 2.076 56.155 54.000 0.132 0.000 1.094 193 D CB -0.891 39.945 40.800 0.061 0.000 0.550 193 D HN 0.875 nan 8.370 nan 0.000 0.562 194 E N 0.180 120.591 120.200 0.351 0.000 2.312 194 E HA 0.634 5.004 4.350 0.034 0.000 0.267 194 E C -0.886 175.787 176.600 0.121 0.000 0.894 194 E CA -0.758 55.882 56.400 0.400 0.000 0.773 194 E CB 1.132 31.050 29.700 0.364 0.000 1.241 194 E HN 0.430 nan 8.360 nan 0.000 0.432 195 I N 3.456 123.974 120.570 -0.087 0.000 2.517 195 I HA 0.270 4.460 4.170 0.034 0.000 0.280 195 I C -0.666 175.346 176.117 -0.175 0.000 1.061 195 I CA -0.362 60.787 61.300 -0.252 0.000 1.091 195 I CB 1.390 39.033 38.000 -0.596 0.000 1.205 195 I HN 0.600 nan 8.210 nan 0.000 0.459 196 S N 4.695 120.341 115.700 -0.091 0.000 2.727 196 S HA 0.567 5.058 4.470 0.034 0.000 0.278 196 S C -2.696 171.799 174.600 -0.175 0.000 1.186 196 S CA -1.121 57.014 58.200 -0.110 0.000 0.836 196 S CB 2.006 65.183 63.200 -0.038 0.000 1.186 196 S HN 0.161 nan 8.310 nan 0.000 0.499 197 P HA 0.131 nan 4.420 nan 0.000 0.234 197 P C 0.097 177.218 177.300 -0.298 0.000 1.167 197 P CA 0.901 63.669 63.100 -0.553 0.000 0.763 197 P CB -0.096 30.782 31.700 -1.370 0.000 0.835 198 D N -1.798 118.542 120.400 -0.100 0.000 2.249 198 D HA -0.056 4.605 4.640 0.034 0.000 0.205 198 D C 1.666 177.987 176.300 0.035 0.000 0.962 198 D CA 1.381 55.426 54.000 0.075 0.000 0.860 198 D CB -0.355 40.533 40.800 0.146 0.000 0.955 198 D HN 0.209 nan 8.370 nan 0.000 0.505 199 T N -3.283 111.275 114.554 0.007 0.000 3.044 199 T HA 0.273 4.644 4.350 0.034 0.000 0.260 199 T C 0.483 175.198 174.700 0.025 0.000 1.019 199 T CA -0.436 61.678 62.100 0.023 0.000 0.921 199 T CB -0.353 68.543 68.868 0.046 0.000 1.053 199 T HN -0.059 nan 8.240 nan 0.000 0.533 200 C N 1.588 120.869 119.300 -0.031 0.000 2.626 200 C HA 0.723 5.204 4.460 0.034 0.000 0.310 200 C C -0.020 174.904 174.990 -0.110 0.000 1.191 200 C CA -1.393 57.598 59.018 -0.045 0.000 1.517 200 C CB 1.455 29.122 27.740 -0.123 0.000 2.102 200 C HN 0.603 nan 8.230 nan 0.000 0.479 201 R N 2.329 122.753 120.500 -0.126 0.000 2.221 201 R HA 0.732 5.093 4.340 0.034 0.000 0.327 201 R C -1.559 174.562 176.300 -0.299 0.000 1.033 201 R CA -0.187 55.815 56.100 -0.164 0.000 0.887 201 R CB 0.301 30.485 30.300 -0.193 0.000 1.057 201 R HN 0.772 nan 8.270 nan 0.000 0.455 202 L N 5.094 126.192 121.223 -0.209 0.000 2.376 202 L HA 0.535 4.896 4.340 0.034 0.000 0.275 202 L C -1.139 175.794 176.870 0.105 0.000 0.987 202 L CA -0.847 53.847 54.840 -0.244 0.000 0.828 202 L CB 1.486 43.328 42.059 -0.360 0.000 1.249 202 L HN 0.514 nan 8.230 nan 0.000 0.409 203 W N 1.215 122.438 121.300 -0.129 0.000 2.632 203 W HA 0.306 4.990 4.660 0.040 0.000 0.328 203 W C 0.020 176.500 176.519 -0.064 0.000 1.044 203 W CA -1.512 55.788 57.345 -0.073 0.000 1.225 203 W CB 1.356 30.788 29.460 -0.048 0.000 1.396 203 W HN 0.441 nan 8.180 nan 0.000 0.499 204 D N 1.310 121.811 120.400 0.167 0.000 2.458 204 D HA 0.270 4.931 4.640 0.034 0.000 0.243 204 D C 1.290 177.650 176.300 0.100 0.000 1.146 204 D CA 0.520 54.575 54.000 0.090 0.000 0.877 204 D CB 1.380 42.211 40.800 0.051 0.000 1.176 204 D HN 0.400 nan 8.370 nan 0.000 0.461 205 A N 4.627 127.493 122.820 0.077 0.000 1.978 205 A HA -0.204 4.137 4.320 0.034 0.000 0.220 205 A C 1.973 179.591 177.584 0.056 0.000 1.170 205 A CA 1.497 53.578 52.037 0.073 0.000 0.636 205 A CB -0.392 18.640 19.000 0.053 0.000 0.810 205 A HN 0.683 nan 8.150 nan 0.000 0.448 206 K N -0.984 119.439 120.400 0.039 0.000 2.063 206 K HA -0.080 4.260 4.320 0.034 0.000 0.204 206 K C 2.137 178.746 176.600 0.014 0.000 1.039 206 K CA 1.641 57.942 56.287 0.025 0.000 0.957 206 K CB -0.217 32.293 32.500 0.017 0.000 0.764 206 K HN 0.546 nan 8.250 nan 0.000 0.447 207 T N -1.949 112.609 114.554 0.007 0.000 3.067 207 T HA 0.030 4.401 4.350 0.034 0.000 0.257 207 T C 0.629 175.303 174.700 -0.043 0.000 1.105 207 T CA 0.834 62.924 62.100 -0.015 0.000 1.104 207 T CB -0.163 68.695 68.868 -0.017 0.000 0.925 207 T HN 0.431 nan 8.240 nan 0.000 0.498 208 N N 0.904 119.591 118.700 -0.022 0.000 2.850 208 N HA -0.173 4.587 4.740 0.034 0.000 0.249 208 N C -0.247 175.146 175.510 -0.195 0.000 1.060 208 N CA 0.976 53.977 53.050 -0.082 0.000 0.825 208 N CB -1.403 36.987 38.487 -0.163 0.000 1.132 208 N HN 0.879 nan 8.380 nan 0.000 0.564 209 E N 1.083 121.229 120.200 -0.090 0.000 2.413 209 E HA -0.011 4.360 4.350 0.034 0.000 0.263 209 E C -0.545 176.019 176.600 -0.060 0.000 1.015 209 E CA 0.064 56.411 56.400 -0.088 0.000 0.916 209 E CB 0.476 30.161 29.700 -0.026 0.000 0.947 209 E HN 0.149 nan 8.360 nan 0.000 0.440 210 K N 4.708 125.061 120.400 -0.078 0.000 2.312 210 K HA 0.203 4.544 4.320 0.034 0.000 0.287 210 K C -0.182 176.483 176.600 0.109 0.000 1.062 210 K CA -0.074 56.243 56.287 0.049 0.000 0.934 210 K CB 0.641 33.151 32.500 0.017 0.000 1.027 210 K HN 0.497 nan 8.250 nan 0.000 0.478 211 L N 3.680 124.989 121.223 0.143 0.000 2.999 211 L HA 0.210 4.571 4.340 0.034 0.000 0.263 211 L C -0.705 176.202 176.870 0.062 0.000 1.320 211 L CA -0.389 54.514 54.840 0.106 0.000 0.913 211 L CB -0.408 41.684 42.059 0.055 0.000 1.296 211 L HN 0.772 nan 8.230 nan 0.000 0.546 212 D N -3.147 117.337 120.400 0.139 0.000 2.921 212 D HA 0.151 4.811 4.640 0.034 0.000 0.329 212 D C 0.555 177.035 176.300 0.300 0.000 1.293 212 D CA -0.896 53.155 54.000 0.086 0.000 0.964 212 D CB 0.936 41.739 40.800 0.005 0.000 1.435 212 D HN -0.215 nan 8.370 nan 0.000 0.548 213 K N -0.856 119.698 120.400 0.257 0.000 2.360 213 K HA -0.152 4.188 4.320 0.034 0.000 0.201 213 K C 0.498 177.218 176.600 0.200 0.000 1.046 213 K CA 1.168 57.626 56.287 0.285 0.000 0.940 213 K CB -0.193 32.428 32.500 0.202 0.000 0.748 213 K HN 0.303 nan 8.250 nan 0.000 0.465 214 D N 0.026 120.520 120.400 0.157 0.000 2.218 214 D HA -0.133 4.527 4.640 0.034 0.000 0.204 214 D C 1.649 178.014 176.300 0.108 0.000 0.976 214 D CA 0.690 54.760 54.000 0.117 0.000 0.853 214 D CB 0.050 40.935 40.800 0.141 0.000 0.939 214 D HN 0.006 nan 8.370 nan 0.000 0.481 215 V N 0.593 120.597 119.914 0.150 0.000 2.392 215 V HA -0.238 3.902 4.120 0.034 0.000 0.249 215 V C 2.060 178.235 176.094 0.134 0.000 1.059 215 V CA 1.282 63.658 62.300 0.127 0.000 1.051 215 V CB -0.453 31.457 31.823 0.146 0.000 0.658 215 V HN 0.140 nan 8.190 nan 0.000 0.455 216 F N 0.993 120.944 119.950 0.002 0.000 2.219 216 F HA 0.016 4.562 4.527 0.031 0.000 0.294 216 F C 2.517 178.294 175.800 -0.039 0.000 1.086 216 F CA 1.255 59.236 58.000 -0.032 0.000 1.330 216 F CB -0.362 38.602 39.000 -0.060 0.000 1.047 216 F HN -0.076 nan 8.300 nan 0.000 0.495 217 R N 0.243 120.618 120.500 -0.209 0.000 2.091 217 R HA -0.112 4.249 4.340 0.034 0.000 0.238 217 R C 1.674 177.923 176.300 -0.085 0.000 1.136 217 R CA 1.841 57.725 56.100 -0.359 0.000 0.959 217 R CB -0.351 29.792 30.300 -0.262 0.000 0.856 217 R HN 0.297 nan 8.270 nan 0.000 0.437 218 R N 0.568 121.058 120.500 -0.017 0.000 2.468 218 R HA 0.076 4.436 4.340 0.034 0.000 0.280 218 R C -0.645 175.649 176.300 -0.011 0.000 0.963 218 R CA -0.147 55.968 56.100 0.025 0.000 1.083 218 R CB 0.396 30.724 30.300 0.046 0.000 1.200 218 R HN 0.100 nan 8.270 nan 0.000 0.541 219 D N 1.369 121.740 120.400 -0.048 0.000 2.735 219 D HA -0.183 4.478 4.640 0.034 0.000 0.235 219 D C 0.332 176.634 176.300 0.003 0.000 1.175 219 D CA 0.753 54.739 54.000 -0.024 0.000 0.683 219 D CB -0.909 39.872 40.800 -0.032 0.000 1.008 219 D HN 0.367 nan 8.370 nan 0.000 0.416 220 L N -0.883 120.351 121.223 0.018 0.000 2.592 220 L HA 0.332 4.692 4.340 0.034 0.000 0.227 220 L C 1.643 178.525 176.870 0.020 0.000 1.127 220 L CA 0.623 55.472 54.840 0.015 0.000 0.884 220 L CB 0.156 42.225 42.059 0.016 0.000 1.065 220 L HN 0.476 nan 8.230 nan 0.000 0.457 221 G N -0.638 108.180 108.800 0.030 0.000 2.302 221 G HA2 -0.113 3.867 3.960 0.034 0.000 0.264 221 G HA3 -0.113 3.867 3.960 0.034 0.000 0.264 221 G C -1.062 173.858 174.900 0.034 0.000 1.335 221 G CA -0.249 44.867 45.100 0.027 0.000 0.982 221 G HN -0.136 nan 8.290 nan 0.000 0.473 222 S N -0.232 115.480 115.700 0.020 0.000 2.498 222 S HA 0.275 4.765 4.470 0.034 0.000 0.281 222 S C 1.549 176.141 174.600 -0.014 0.000 1.265 222 S CA 0.280 58.482 58.200 0.003 0.000 1.071 222 S CB 0.726 63.925 63.200 -0.003 0.000 0.894 222 S HN 1.333 nan 8.310 nan 0.000 0.491 223 L N 6.123 127.307 121.223 -0.065 0.000 2.056 223 L HA -0.006 4.355 4.340 0.034 0.000 0.207 223 L C 2.750 179.435 176.870 -0.309 0.000 1.078 223 L CA 2.655 57.378 54.840 -0.195 0.000 0.749 223 L CB -1.149 40.720 42.059 -0.317 0.000 0.901 223 L HN 0.955 nan 8.230 nan 0.000 0.433 224 T N -4.527 109.888 114.554 -0.231 0.000 2.867 224 T HA -0.137 4.233 4.350 0.034 0.000 0.268 224 T C 1.633 176.322 174.700 -0.018 0.000 1.057 224 T CA 1.148 63.158 62.100 -0.150 0.000 1.136 224 T CB -0.556 68.251 68.868 -0.102 0.000 0.874 224 T HN 0.248 nan 8.240 nan 0.000 0.466 225 D N 1.921 122.318 120.400 -0.006 0.000 2.144 225 D HA 0.089 4.749 4.640 0.034 0.000 0.199 225 D C 2.425 178.768 176.300 0.071 0.000 0.984 225 D CA 1.365 55.382 54.000 0.029 0.000 0.834 225 D CB -0.573 40.239 40.800 0.021 0.000 0.955 225 D HN 0.566 nan 8.370 nan 0.000 0.465 226 A N 0.031 122.912 122.820 0.102 0.000 1.873 226 A HA -0.178 4.163 4.320 0.034 0.000 0.215 226 A C 1.950 179.696 177.584 0.270 0.000 1.186 226 A CA 0.947 53.089 52.037 0.175 0.000 0.616 226 A CB -0.930 18.200 19.000 0.218 0.000 0.823 226 A HN 0.177 nan 8.150 nan 0.000 0.442 227 Y N 0.071 120.380 120.300 0.015 0.000 2.293 227 Y HA -0.120 4.461 4.550 0.052 0.000 0.291 227 Y C 2.386 178.292 175.900 0.010 0.000 1.137 227 Y CA 1.293 59.400 58.100 0.011 0.000 1.202 227 Y CB -0.752 37.709 38.460 0.003 0.000 0.990 227 Y HN 0.547 nan 8.280 nan 0.000 0.537 228 E N 0.256 120.559 120.200 0.172 0.000 2.110 228 E HA -0.135 4.235 4.350 0.034 0.000 0.193 228 E C 2.095 178.737 176.600 0.070 0.000 0.988 228 E CA 1.358 57.813 56.400 0.092 0.000 0.804 228 E CB -0.472 29.264 29.700 0.060 0.000 0.745 228 E HN 0.186 nan 8.360 nan 0.000 0.458 229 V N 0.960 120.919 119.914 0.076 0.000 2.287 229 V HA -0.267 3.874 4.120 0.034 0.000 0.248 229 V C 2.349 178.474 176.094 0.052 0.000 1.053 229 V CA 1.669 64.002 62.300 0.056 0.000 1.027 229 V CB -0.500 31.357 31.823 0.057 0.000 0.646 229 V HN 0.357 nan 8.190 nan 0.000 0.447 230 I N -0.436 120.169 120.570 0.057 0.000 2.179 230 I HA -0.204 3.987 4.170 0.034 0.000 0.242 230 I C 2.437 178.586 176.117 0.054 0.000 1.088 230 I CA 1.582 62.918 61.300 0.061 0.000 1.357 230 I CB -1.222 36.789 38.000 0.018 0.000 1.051 230 I HN 0.339 nan 8.210 nan 0.000 0.409 231 L N 1.056 122.301 121.223 0.037 0.000 2.013 231 L HA -0.235 4.126 4.340 0.034 0.000 0.212 231 L C 2.526 179.401 176.870 0.008 0.000 1.073 231 L CA 1.949 56.798 54.840 0.016 0.000 0.753 231 L CB -0.788 41.283 42.059 0.020 0.000 0.890 231 L HN 0.227 nan 8.230 nan 0.000 0.432 232 Q N -0.470 119.340 119.800 0.015 0.000 2.119 232 Q HA -0.102 4.259 4.340 0.034 0.000 0.201 232 Q C 2.328 178.326 176.000 -0.003 0.000 0.972 232 Q CA 0.997 56.804 55.803 0.006 0.000 0.847 232 Q CB -0.437 28.307 28.738 0.011 0.000 0.903 232 Q HN 0.497 nan 8.270 nan 0.000 0.433 233 R N 0.528 121.032 120.500 0.008 0.000 2.120 233 R HA -0.022 4.338 4.340 0.034 0.000 0.234 233 R C 2.120 178.391 176.300 -0.048 0.000 1.123 233 R CA 0.705 56.802 56.100 -0.005 0.000 0.975 233 R CB -0.465 29.856 30.300 0.034 0.000 0.866 233 R HN 0.302 nan 8.270 nan 0.000 0.446 234 L N -0.535 120.664 121.223 -0.041 0.000 2.599 234 L HA 0.113 4.473 4.340 0.034 0.000 0.230 234 L C 1.126 177.967 176.870 -0.050 0.000 1.141 234 L CA 0.625 55.419 54.840 -0.075 0.000 0.877 234 L CB 0.051 42.075 42.059 -0.059 0.000 1.009 234 L HN 0.406 nan 8.230 nan 0.000 0.447 235 G N -0.874 107.904 108.800 -0.038 0.000 2.184 235 G HA2 -0.038 3.942 3.960 0.034 0.000 0.206 235 G HA3 -0.038 3.942 3.960 0.034 0.000 0.206 235 G C 0.588 175.476 174.900 -0.020 0.000 0.995 235 G CA -0.250 44.834 45.100 -0.028 0.000 0.651 235 G HN 0.777 nan 8.290 nan 0.000 0.511 236 G N -0.579 108.210 108.800 -0.018 0.000 2.795 236 G HA2 0.222 4.202 3.960 0.034 0.000 0.664 236 G HA3 0.222 4.202 3.960 0.034 0.000 0.664 236 G C -0.005 174.884 174.900 -0.019 0.000 1.381 236 G CA 0.420 45.511 45.100 -0.014 0.000 0.853 236 G HN 1.111 nan 8.290 nan 0.000 0.545 237 E N 0.000 120.191 120.200 -0.015 0.000 2.725 237 E HA 0.000 4.370 4.350 0.034 0.000 0.291 237 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 237 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440