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 2gz4_1_C DATA FIRST_RESID 6 DATA SEQUENCE SPRAWQRMLS GRRLDLLDPS PLDVEIADIA HGLARVARWN GQTRGDHAFT DATA SEQUENCE VAQHCLIVET IFCRMCPGAT PDEMQMALLH DAPEYVIGDM ISPFKSVVGG DATA SEQUENCE GYKTVEKRLE AAVHLRFGLP PHASRELKDR IKKADTVAAF FEATELAGFS DATA SEQUENCE TAEAQKFFGL PRGITRDMFD IIPLPSTEAQ RLFIARFEAI ETLRVT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.530 174.600 -0.117 0.000 1.055 6 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 6 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 7 P HA 0.350 nan 4.420 nan 0.000 0.271 7 P C -0.609 176.568 177.300 -0.205 0.000 1.216 7 P CA -0.490 62.531 63.100 -0.131 0.000 0.771 7 P CB 0.466 32.108 31.700 -0.097 0.000 0.864 8 R N 1.754 122.113 120.500 -0.235 0.000 2.389 8 R HA 0.408 4.748 4.340 -0.001 0.000 0.295 8 R C 0.613 176.714 176.300 -0.332 0.000 1.075 8 R CA 0.002 55.879 56.100 -0.371 0.000 1.005 8 R CB 0.466 30.574 30.300 -0.320 0.000 0.987 8 R HN 0.601 nan 8.270 nan 0.000 0.452 9 A N 4.664 127.206 122.820 -0.464 0.000 2.343 9 A HA 0.175 4.495 4.320 -0.001 0.000 0.223 9 A C -0.916 176.666 177.584 -0.005 0.000 1.214 9 A CA -0.255 51.666 52.037 -0.195 0.000 0.900 9 A CB 0.123 19.065 19.000 -0.096 0.000 0.942 9 A HN 0.815 nan 8.150 nan 0.000 0.507 10 W N -2.113 119.157 121.300 -0.049 0.000 3.062 10 W HA 0.672 5.332 4.660 -0.000 0.000 0.336 10 W C -0.916 175.561 176.519 -0.069 0.000 1.224 10 W CA -1.084 56.225 57.345 -0.060 0.000 1.159 10 W CB 0.548 29.978 29.460 -0.050 0.000 1.454 10 W HN -0.029 nan 8.180 nan 0.000 0.569 11 Q N 2.585 122.539 119.800 0.257 0.000 2.347 11 Q HA 0.445 4.785 4.340 -0.001 0.000 0.262 11 Q C -0.330 175.783 176.000 0.188 0.000 0.980 11 Q CA -0.949 54.940 55.803 0.142 0.000 0.867 11 Q CB 1.219 29.937 28.738 -0.034 0.000 1.242 11 Q HN 0.507 nan 8.270 nan 0.000 0.453 12 R N 3.643 124.287 120.500 0.239 0.000 2.490 12 R HA 0.274 4.613 4.340 -0.001 0.000 0.280 12 R C -0.592 175.736 176.300 0.047 0.000 1.077 12 R CA 0.275 56.452 56.100 0.128 0.000 1.065 12 R CB 0.597 30.992 30.300 0.159 0.000 1.003 12 R HN 0.617 nan 8.270 nan 0.000 0.470 13 M N 5.015 124.623 119.600 0.014 0.000 2.598 13 M HA 0.229 4.708 4.480 -0.001 0.000 0.317 13 M C 1.057 177.339 176.300 -0.031 0.000 1.201 13 M CA -0.681 54.620 55.300 0.002 0.000 0.971 13 M CB 1.256 33.872 32.600 0.027 0.000 1.657 13 M HN 0.596 nan 8.290 nan 0.000 0.470 14 L N 0.808 121.984 121.223 -0.079 0.000 2.191 14 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 14 L C 2.204 179.030 176.870 -0.074 0.000 1.103 14 L CA 1.336 56.111 54.840 -0.108 0.000 0.769 14 L CB -0.634 41.286 42.059 -0.233 0.000 0.908 14 L HN 0.869 nan 8.230 nan 0.000 0.438 15 S N -0.966 114.698 115.700 -0.059 0.000 2.555 15 S HA 0.080 4.549 4.470 -0.001 0.000 0.230 15 S C 1.612 176.194 174.600 -0.030 0.000 0.978 15 S CA 0.594 58.772 58.200 -0.036 0.000 0.934 15 S CB 0.323 63.510 63.200 -0.021 0.000 0.766 15 S HN 0.581 nan 8.310 nan 0.000 0.533 16 G N 1.160 109.940 108.800 -0.033 0.000 2.254 16 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.225 16 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.225 16 G C 0.296 175.161 174.900 -0.057 0.000 1.003 16 G CA -0.206 44.870 45.100 -0.039 0.000 0.622 16 G HN 0.573 nan 8.290 nan 0.000 0.507 17 R N 0.803 121.274 120.500 -0.049 0.000 2.863 17 R HA 0.549 4.888 4.340 -0.001 0.000 0.273 17 R C 0.847 177.099 176.300 -0.081 0.000 1.057 17 R CA 0.720 56.781 56.100 -0.064 0.000 1.191 17 R CB 0.219 30.502 30.300 -0.029 0.000 1.104 17 R HN 0.696 nan 8.270 nan 0.000 0.519 18 R N 0.050 120.475 120.500 -0.124 0.000 2.740 18 R HA 0.562 4.901 4.340 -0.001 0.000 0.273 18 R C -1.756 174.489 176.300 -0.092 0.000 0.998 18 R CA -1.020 55.000 56.100 -0.132 0.000 0.900 18 R CB 1.032 31.123 30.300 -0.348 0.000 1.223 18 R HN 0.339 nan 8.270 nan 0.000 0.466 19 L N 1.524 122.730 121.223 -0.028 0.000 2.356 19 L HA 0.369 4.708 4.340 -0.001 0.000 0.277 19 L C -0.814 176.083 176.870 0.046 0.000 0.996 19 L CA -0.399 54.432 54.840 -0.014 0.000 0.822 19 L CB 1.909 43.943 42.059 -0.043 0.000 1.256 19 L HN 0.754 nan 8.230 nan 0.000 0.413 20 D N 4.049 124.478 120.400 0.047 0.000 2.425 20 D HA 0.050 4.690 4.640 -0.001 0.000 0.247 20 D C 1.105 177.430 176.300 0.040 0.000 1.147 20 D CA 0.130 54.186 54.000 0.094 0.000 0.879 20 D CB 1.102 41.941 40.800 0.066 0.000 1.179 20 D HN 0.643 nan 8.370 nan 0.000 0.456 21 L N 3.580 124.827 121.223 0.040 0.000 2.056 21 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 21 L C 2.241 179.092 176.870 -0.032 0.000 1.078 21 L CA 0.801 55.629 54.840 -0.020 0.000 0.749 21 L CB -0.155 41.884 42.059 -0.033 0.000 0.901 21 L HN 0.499 nan 8.230 nan 0.000 0.433 22 L N -1.423 119.793 121.223 -0.012 0.000 2.408 22 L HA 0.077 4.416 4.340 -0.001 0.000 0.215 22 L C 0.299 177.163 176.870 -0.010 0.000 1.081 22 L CA 0.353 55.182 54.840 -0.017 0.000 0.840 22 L CB 0.062 42.115 42.059 -0.010 0.000 1.002 22 L HN 0.133 nan 8.230 nan 0.000 0.468 23 D N 0.918 121.319 120.400 0.001 0.000 2.613 23 D HA 0.188 4.828 4.640 -0.001 0.000 0.312 23 D C -2.366 173.934 176.300 -0.000 0.000 1.202 23 D CA -1.930 52.070 54.000 0.001 0.000 0.825 23 D CB 0.902 41.706 40.800 0.006 0.000 1.113 23 D HN -0.079 nan 8.370 nan 0.000 0.502 24 P HA 0.059 nan 4.420 nan 0.000 0.268 24 P C -0.187 177.106 177.300 -0.012 0.000 1.204 24 P CA -0.153 62.942 63.100 -0.009 0.000 0.768 24 P CB 1.267 32.961 31.700 -0.011 0.000 0.842 25 S N 3.491 119.181 115.700 -0.017 0.000 2.508 25 S HA 0.368 4.837 4.470 -0.001 0.000 0.284 25 S C -1.524 173.055 174.600 -0.036 0.000 1.192 25 S CA -1.836 56.347 58.200 -0.027 0.000 1.070 25 S CB 0.506 63.686 63.200 -0.034 0.000 1.004 25 S HN 0.178 nan 8.310 nan 0.000 0.493 26 P HA -0.055 nan 4.420 nan 0.000 0.218 26 P C 1.054 178.292 177.300 -0.103 0.000 1.148 26 P CA 1.058 64.109 63.100 -0.081 0.000 0.822 26 P CB 0.013 31.661 31.700 -0.087 0.000 0.784 27 L N -0.921 120.255 121.223 -0.078 0.000 2.551 27 L HA -0.045 4.295 4.340 -0.001 0.000 0.228 27 L C 1.275 178.105 176.870 -0.066 0.000 1.153 27 L CA 0.962 55.756 54.840 -0.077 0.000 0.851 27 L CB -0.587 41.437 42.059 -0.059 0.000 0.959 27 L HN -0.046 nan 8.230 nan 0.000 0.451 28 D N -0.641 119.728 120.400 -0.052 0.000 2.339 28 D HA 0.078 4.717 4.640 -0.001 0.000 0.217 28 D C 0.484 176.785 176.300 0.002 0.000 1.050 28 D CA 0.349 54.330 54.000 -0.033 0.000 0.856 28 D CB 0.742 41.522 40.800 -0.032 0.000 0.922 28 D HN 0.021 nan 8.370 nan 0.000 0.518 29 V N 2.065 121.965 119.914 -0.024 0.000 2.465 29 V HA 0.199 4.318 4.120 -0.001 0.000 0.279 29 V C 0.277 176.341 176.094 -0.050 0.000 1.045 29 V CA -0.118 62.184 62.300 0.004 0.000 0.938 29 V CB 1.780 33.570 31.823 -0.056 0.000 0.986 29 V HN -0.085 nan 8.190 nan 0.000 0.467 30 E N 2.799 123.009 120.200 0.016 0.000 2.314 30 E HA 0.344 4.693 4.350 -0.001 0.000 0.272 30 E C 0.429 177.043 176.600 0.023 0.000 0.884 30 E CA -0.793 55.634 56.400 0.046 0.000 0.753 30 E CB 2.778 32.498 29.700 0.032 0.000 1.213 30 E HN 0.467 nan 8.360 nan 0.000 0.432 31 I N 2.348 122.945 120.570 0.044 0.000 2.394 31 I HA -0.198 3.971 4.170 -0.001 0.000 0.251 31 I C 1.892 177.920 176.117 -0.149 0.000 1.136 31 I CA 1.732 62.900 61.300 -0.219 0.000 1.425 31 I CB -0.165 37.351 38.000 -0.807 0.000 1.079 31 I HN 0.698 nan 8.210 nan 0.000 0.425 32 A N -0.072 122.712 122.820 -0.060 0.000 1.940 32 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 32 A C 1.983 179.572 177.584 0.008 0.000 1.176 32 A CA 2.117 54.149 52.037 -0.008 0.000 0.631 32 A CB -0.783 18.227 19.000 0.016 0.000 0.814 32 A HN 0.467 nan 8.150 nan 0.000 0.446 33 D N 0.037 120.432 120.400 -0.007 0.000 2.117 33 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 33 D C 1.902 178.191 176.300 -0.018 0.000 0.982 33 D CA 1.127 55.159 54.000 0.052 0.000 0.828 33 D CB -0.388 40.505 40.800 0.155 0.000 0.967 33 D HN 0.525 nan 8.370 nan 0.000 0.464 34 I N 1.413 121.768 120.570 -0.358 0.000 2.142 34 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 34 I C 2.529 178.451 176.117 -0.325 0.000 1.078 34 I CA 1.220 62.150 61.300 -0.616 0.000 1.343 34 I CB -0.259 37.360 38.000 -0.636 0.000 1.046 34 I HN -0.076 nan 8.210 nan 0.000 0.405 35 A N -0.227 122.456 122.820 -0.228 0.000 1.902 35 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 35 A C 2.339 179.818 177.584 -0.175 0.000 1.181 35 A CA 1.672 53.544 52.037 -0.275 0.000 0.623 35 A CB -1.026 17.994 19.000 0.033 0.000 0.818 35 A HN 0.506 nan 8.150 nan 0.000 0.443 36 H N -0.187 118.816 119.070 -0.112 0.000 2.319 36 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 36 H C 2.324 177.617 175.328 -0.058 0.000 1.092 36 H CA 2.072 58.085 56.048 -0.059 0.000 1.302 36 H CB -0.483 29.271 29.762 -0.013 0.000 1.373 36 H HN 0.413 nan 8.280 nan 0.000 0.497 37 G N 0.830 109.708 108.800 0.130 0.000 2.404 37 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 37 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 37 G C 2.089 176.967 174.900 -0.035 0.000 1.174 37 G CA 0.572 45.736 45.100 0.106 0.000 0.780 37 G HN 0.359 nan 8.290 nan 0.000 0.537 38 L N 0.797 121.933 121.223 -0.145 0.000 2.191 38 L HA -0.047 4.292 4.340 -0.001 0.000 0.212 38 L C 3.163 179.891 176.870 -0.237 0.000 1.103 38 L CA 0.845 55.546 54.840 -0.233 0.000 0.769 38 L CB -0.324 41.458 42.059 -0.461 0.000 0.908 38 L HN 0.322 nan 8.230 nan 0.000 0.438 39 A N -0.264 122.405 122.820 -0.251 0.000 2.206 39 A HA -0.054 4.266 4.320 -0.001 0.000 0.211 39 A C 2.206 179.695 177.584 -0.158 0.000 1.158 39 A CA 0.813 52.722 52.037 -0.213 0.000 0.761 39 A CB -0.251 18.615 19.000 -0.223 0.000 0.801 39 A HN 0.378 nan 8.150 nan 0.000 0.473 40 R N -1.702 118.723 120.500 -0.125 0.000 2.394 40 R HA 0.205 4.545 4.340 -0.001 0.000 0.220 40 R C -0.395 175.888 176.300 -0.028 0.000 0.887 40 R CA -0.005 56.054 56.100 -0.069 0.000 1.034 40 R CB 0.703 30.966 30.300 -0.060 0.000 1.179 40 R HN 0.245 nan 8.270 nan 0.000 0.561 41 V N 2.162 122.055 119.914 -0.034 0.000 2.508 41 V HA 0.297 4.417 4.120 -0.001 0.000 0.281 41 V C 0.392 176.482 176.094 -0.008 0.000 1.041 41 V CA -0.533 61.760 62.300 -0.012 0.000 1.016 41 V CB 1.085 32.901 31.823 -0.012 0.000 0.984 41 V HN 0.215 nan 8.190 nan 0.000 0.478 42 A N 7.005 129.841 122.820 0.027 0.000 2.304 42 A HA 0.657 4.976 4.320 -0.001 0.000 0.301 42 A C 0.354 177.978 177.584 0.067 0.000 1.132 42 A CA -0.672 51.408 52.037 0.073 0.000 0.819 42 A CB 0.514 19.579 19.000 0.108 0.000 1.094 42 A HN 0.780 nan 8.150 nan 0.000 0.492 43 R N 0.089 120.669 120.500 0.133 0.000 2.543 43 R HA 0.239 4.579 4.340 -0.001 0.000 0.268 43 R C -0.560 175.840 176.300 0.167 0.000 1.067 43 R CA -0.217 55.895 56.100 0.019 0.000 1.142 43 R CB 0.107 30.446 30.300 0.065 0.000 1.110 43 R HN 0.954 nan 8.270 nan 0.000 0.549 44 W N -0.024 121.336 121.300 0.100 0.000 4.141 44 W HA -0.266 4.394 4.660 -0.001 0.000 0.336 44 W C 0.034 176.621 176.519 0.114 0.000 1.258 44 W CA 0.450 57.865 57.345 0.116 0.000 0.747 44 W CB -1.926 27.611 29.460 0.129 0.000 2.338 44 W HN 0.750 nan 8.180 nan 0.000 1.410 45 N N -1.377 117.447 118.700 0.207 0.000 2.708 45 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 45 N C 1.181 176.792 175.510 0.167 0.000 1.097 45 N CA 2.933 56.081 53.050 0.163 0.000 0.710 45 N CB -1.478 37.108 38.487 0.166 0.000 1.032 45 N HN 1.219 nan 8.380 nan 0.000 0.551 46 G N -0.667 108.253 108.800 0.200 0.000 2.168 46 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.263 46 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.263 46 G C 0.116 175.112 174.900 0.160 0.000 0.977 46 G CA 0.752 45.955 45.100 0.173 0.000 0.659 46 G HN 0.563 nan 8.290 nan 0.000 0.533 47 Q N 1.573 121.488 119.800 0.191 0.000 3.247 47 Q HA 0.503 4.843 4.340 -0.001 0.000 0.326 47 Q C 0.517 176.567 176.000 0.084 0.000 1.402 47 Q CA 0.650 56.525 55.803 0.119 0.000 0.994 47 Q CB -0.366 28.440 28.738 0.113 0.000 1.647 47 Q HN 0.675 nan 8.270 nan 0.000 0.523 48 T N -1.668 112.938 114.554 0.086 0.000 2.893 48 T HA 0.611 4.961 4.350 -0.001 0.000 0.293 48 T C -0.224 174.500 174.700 0.040 0.000 1.027 48 T CA -1.090 61.040 62.100 0.050 0.000 0.988 48 T CB 1.278 70.228 68.868 0.136 0.000 1.043 48 T HN 0.356 nan 8.240 nan 0.000 0.461 49 R N 0.955 121.459 120.500 0.006 0.000 2.491 49 R HA 0.593 4.932 4.340 -0.001 0.000 0.283 49 R C 0.766 177.096 176.300 0.049 0.000 1.072 49 R CA 0.462 56.570 56.100 0.013 0.000 1.048 49 R CB 0.344 30.639 30.300 -0.008 0.000 0.983 49 R HN 1.265 nan 8.270 nan 0.000 0.450 50 G N 1.830 110.656 108.800 0.043 0.000 2.465 50 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.681 50 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.681 50 G C -0.544 174.372 174.900 0.028 0.000 1.340 50 G CA -0.843 44.293 45.100 0.060 0.000 0.884 50 G HN 0.538 nan 8.290 nan 0.000 0.650 51 D N -0.053 120.335 120.400 -0.020 0.000 2.264 51 D HA 0.037 4.677 4.640 -0.001 0.000 0.208 51 D C 0.888 177.000 176.300 -0.312 0.000 0.966 51 D CA 1.305 55.200 54.000 -0.174 0.000 0.864 51 D CB 0.036 40.679 40.800 -0.262 0.000 0.933 51 D HN 0.496 nan 8.370 nan 0.000 0.499 52 H N -0.484 118.625 119.070 0.065 0.000 2.492 52 H HA 0.580 5.136 4.556 -0.001 0.000 0.345 52 H C 0.035 175.423 175.328 0.100 0.000 1.136 52 H CA -1.089 55.000 56.048 0.068 0.000 1.202 52 H CB 1.557 31.354 29.762 0.059 0.000 1.524 52 H HN -0.109 nan 8.280 nan 0.000 0.506 53 A N 2.643 125.587 122.820 0.207 0.000 2.507 53 A HA 0.047 4.367 4.320 -0.001 0.000 0.235 53 A C -0.392 177.337 177.584 0.242 0.000 1.070 53 A CA -0.030 52.127 52.037 0.199 0.000 0.768 53 A CB -0.259 18.826 19.000 0.143 0.000 1.011 53 A HN 0.590 nan 8.150 nan 0.000 0.502 54 F N 2.792 122.835 119.950 0.155 0.000 2.375 54 F HA 0.418 4.944 4.527 -0.001 0.000 0.362 54 F C 1.062 176.949 175.800 0.145 0.000 1.129 54 F CA 0.093 58.194 58.000 0.169 0.000 1.154 54 F CB 0.569 39.705 39.000 0.227 0.000 1.205 54 F HN 0.689 nan 8.300 nan 0.000 0.513 55 T N 2.040 116.378 114.554 -0.359 0.000 2.899 55 T HA 0.255 4.604 4.350 -0.001 0.000 0.284 55 T C 1.197 175.738 174.700 -0.264 0.000 1.004 55 T CA -0.735 61.231 62.100 -0.223 0.000 1.043 55 T CB 1.509 70.264 68.868 -0.188 0.000 1.013 55 T HN 0.362 nan 8.240 nan 0.000 0.518 56 V N 1.868 121.709 119.914 -0.123 0.000 2.407 56 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 56 V C 3.087 179.136 176.094 -0.075 0.000 1.055 56 V CA 2.245 64.512 62.300 -0.056 0.000 1.049 56 V CB -1.672 30.120 31.823 -0.051 0.000 0.662 56 V HN 1.086 nan 8.190 nan 0.000 0.455 57 A N -0.697 122.002 122.820 -0.200 0.000 1.908 57 A HA -0.343 3.976 4.320 -0.001 0.000 0.218 57 A C 2.263 179.823 177.584 -0.040 0.000 1.181 57 A CA 2.318 54.216 52.037 -0.231 0.000 0.627 57 A CB -0.552 18.238 19.000 -0.349 0.000 0.818 57 A HN 0.604 nan 8.150 nan 0.000 0.445 58 Q N -1.497 118.195 119.800 -0.181 0.000 2.079 58 Q HA -0.260 4.080 4.340 -0.001 0.000 0.200 58 Q C 1.991 177.937 176.000 -0.089 0.000 0.974 58 Q CA 1.899 57.578 55.803 -0.208 0.000 0.840 58 Q CB -0.266 28.164 28.738 -0.513 0.000 0.898 58 Q HN 0.877 nan 8.270 nan 0.000 0.430 59 H N -0.555 118.400 119.070 -0.190 0.000 2.319 59 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 59 H C 1.932 177.327 175.328 0.112 0.000 1.092 59 H CA 2.231 58.360 56.048 0.135 0.000 1.302 59 H CB -0.513 29.364 29.762 0.192 0.000 1.373 59 H HN 0.380 nan 8.280 nan 0.000 0.497 60 C N 0.005 119.348 119.300 0.071 0.000 2.429 60 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 60 C C 2.965 177.982 174.990 0.044 0.000 1.262 60 C CA 0.984 60.050 59.018 0.080 0.000 1.733 60 C CB -1.177 26.749 27.740 0.309 0.000 2.010 60 C HN 0.556 nan 8.230 nan 0.000 0.483 61 L N 0.296 121.571 121.223 0.087 0.000 2.046 61 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 61 L C 2.419 179.292 176.870 0.004 0.000 1.077 61 L CA 1.579 56.451 54.840 0.053 0.000 0.747 61 L CB -0.501 41.606 42.059 0.081 0.000 0.896 61 L HN 0.342 nan 8.230 nan 0.000 0.432 62 I N -1.111 119.441 120.570 -0.031 0.000 2.226 62 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 62 I C 2.442 178.446 176.117 -0.188 0.000 1.100 62 I CA 0.939 62.155 61.300 -0.140 0.000 1.374 62 I CB -0.266 37.613 38.000 -0.203 0.000 1.057 62 I HN 0.010 nan 8.210 nan 0.000 0.413 63 V N 0.656 120.440 119.914 -0.218 0.000 2.287 63 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 63 V C 2.592 178.675 176.094 -0.018 0.000 1.053 63 V CA 2.038 64.239 62.300 -0.164 0.000 1.027 63 V CB -0.664 31.013 31.823 -0.243 0.000 0.646 63 V HN 0.484 nan 8.190 nan 0.000 0.447 64 E N 0.101 120.300 120.200 -0.002 0.000 2.106 64 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 64 E C 2.244 178.916 176.600 0.121 0.000 0.984 64 E CA 1.853 58.299 56.400 0.077 0.000 0.806 64 E CB -0.157 29.558 29.700 0.025 0.000 0.750 64 E HN 0.622 nan 8.360 nan 0.000 0.458 65 T N 1.442 116.030 114.554 0.057 0.000 2.708 65 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 65 T C 2.074 176.817 174.700 0.072 0.000 1.037 65 T CA 1.405 63.543 62.100 0.064 0.000 1.146 65 T CB -0.183 68.729 68.868 0.074 0.000 0.865 65 T HN 0.171 nan 8.240 nan 0.000 0.435 66 I N 0.395 120.996 120.570 0.052 0.000 2.226 66 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 66 I C 2.127 178.300 176.117 0.094 0.000 1.100 66 I CA 1.163 62.504 61.300 0.068 0.000 1.374 66 I CB -0.395 37.620 38.000 0.025 0.000 1.057 66 I HN 0.152 nan 8.210 nan 0.000 0.413 67 F N 1.397 121.337 119.950 -0.017 0.000 2.091 67 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 67 F C 2.550 178.347 175.800 -0.005 0.000 1.103 67 F CA 1.586 59.579 58.000 -0.012 0.000 1.228 67 F CB -0.665 38.321 39.000 -0.024 0.000 0.984 67 F HN 0.097 nan 8.300 nan 0.000 0.477 68 C N 1.188 120.400 119.300 -0.146 0.000 2.440 68 C HA -0.112 4.348 4.460 -0.001 0.000 0.278 68 C C 2.796 177.675 174.990 -0.186 0.000 1.295 68 C CA 0.751 59.628 59.018 -0.235 0.000 1.738 68 C CB -1.143 26.564 27.740 -0.054 0.000 1.987 68 C HN 0.418 nan 8.230 nan 0.000 0.492 69 R N 0.569 121.016 120.500 -0.088 0.000 2.092 69 R HA 0.040 4.379 4.340 -0.001 0.000 0.231 69 R C 2.002 178.256 176.300 -0.076 0.000 1.119 69 R CA 1.139 57.208 56.100 -0.052 0.000 0.970 69 R CB -0.650 29.657 30.300 0.013 0.000 0.864 69 R HN 0.576 nan 8.270 nan 0.000 0.440 70 M N -0.691 118.852 119.600 -0.095 0.000 2.349 70 M HA -0.031 4.448 4.480 -0.001 0.000 0.266 70 M C 0.418 176.622 176.300 -0.159 0.000 1.076 70 M CA 0.819 56.068 55.300 -0.085 0.000 1.126 70 M CB 0.312 32.894 32.600 -0.030 0.000 1.392 70 M HN -0.059 nan 8.290 nan 0.000 0.440 71 C N 1.456 120.568 119.300 -0.313 0.000 3.169 71 C HA 0.275 4.734 4.460 -0.001 0.000 0.232 71 C C -1.116 173.685 174.990 -0.315 0.000 1.316 71 C CA -1.174 57.624 59.018 -0.366 0.000 1.545 71 C CB -0.278 27.064 27.740 -0.663 0.000 1.785 71 C HN 0.303 nan 8.230 nan 0.000 0.454 72 P HA -0.057 nan 4.420 nan 0.000 0.225 72 P C 1.312 178.547 177.300 -0.108 0.000 1.148 72 P CA 1.364 64.386 63.100 -0.130 0.000 0.779 72 P CB 0.232 31.882 31.700 -0.083 0.000 0.780 73 G N -0.463 108.274 108.800 -0.105 0.000 3.141 73 G HA2 0.295 4.254 3.960 -0.001 0.000 0.218 73 G HA3 0.295 4.254 3.960 -0.001 0.000 0.218 73 G C 0.621 175.484 174.900 -0.062 0.000 1.170 73 G CA 0.121 45.180 45.100 -0.068 0.000 0.769 73 G HN 0.430 nan 8.290 nan 0.000 0.546 74 A N 1.088 123.841 122.820 -0.112 0.000 2.531 74 A HA 0.485 4.804 4.320 -0.001 0.000 0.236 74 A C 1.101 178.698 177.584 0.020 0.000 1.062 74 A CA 0.586 52.599 52.037 -0.040 0.000 0.760 74 A CB -0.020 18.895 19.000 -0.141 0.000 0.995 74 A HN 0.558 nan 8.150 nan 0.000 0.501 75 T N 0.475 115.066 114.554 0.063 0.000 2.899 75 T HA 0.474 4.823 4.350 -0.001 0.000 0.284 75 T C -1.933 172.793 174.700 0.043 0.000 1.004 75 T CA -1.504 60.618 62.100 0.037 0.000 1.043 75 T CB 0.976 69.861 68.868 0.029 0.000 1.013 75 T HN 0.322 nan 8.240 nan 0.000 0.518 76 P HA -0.074 nan 4.420 nan 0.000 0.216 76 P C 0.926 178.203 177.300 -0.038 0.000 1.150 76 P CA 1.004 64.089 63.100 -0.025 0.000 0.843 76 P CB -0.015 31.653 31.700 -0.053 0.000 0.787 77 D N -0.546 119.836 120.400 -0.031 0.000 2.123 77 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 77 D C 1.890 178.161 176.300 -0.048 0.000 0.992 77 D CA 1.119 55.090 54.000 -0.048 0.000 0.833 77 D CB -0.513 40.269 40.800 -0.030 0.000 0.954 77 D HN 0.335 nan 8.370 nan 0.000 0.455 78 E N -0.251 119.957 120.200 0.012 0.000 2.106 78 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 78 E C 2.195 178.773 176.600 -0.037 0.000 0.984 78 E CA 0.632 57.045 56.400 0.022 0.000 0.806 78 E CB -0.090 29.733 29.700 0.205 0.000 0.750 78 E HN 0.307 nan 8.360 nan 0.000 0.458 79 M N 0.393 120.051 119.600 0.097 0.000 2.108 79 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 79 M C 2.427 178.684 176.300 -0.071 0.000 1.066 79 M CA 1.442 56.792 55.300 0.084 0.000 1.107 79 M CB -0.139 32.510 32.600 0.081 0.000 1.356 79 M HN -0.006 nan 8.290 nan 0.000 0.406 80 Q N 0.477 120.213 119.800 -0.106 0.000 2.079 80 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 80 Q C 1.867 177.790 176.000 -0.129 0.000 0.974 80 Q CA 1.649 57.367 55.803 -0.142 0.000 0.840 80 Q CB -0.145 28.484 28.738 -0.182 0.000 0.898 80 Q HN 0.485 nan 8.270 nan 0.000 0.430 81 M N -0.891 118.610 119.600 -0.166 0.000 2.213 81 M HA -0.151 4.328 4.480 -0.001 0.000 0.263 81 M C 2.056 178.304 176.300 -0.086 0.000 1.062 81 M CA 1.392 56.603 55.300 -0.148 0.000 1.105 81 M CB -0.313 32.196 32.600 -0.152 0.000 1.385 81 M HN 0.316 nan 8.290 nan 0.000 0.417 82 A N 0.386 123.062 122.820 -0.240 0.000 1.873 82 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 82 A C 2.070 179.617 177.584 -0.061 0.000 1.186 82 A CA 1.281 53.154 52.037 -0.274 0.000 0.616 82 A CB -0.811 17.859 19.000 -0.551 0.000 0.823 82 A HN 0.418 nan 8.150 nan 0.000 0.442 83 L N -0.346 120.849 121.223 -0.048 0.000 2.083 83 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 83 L C 1.853 178.795 176.870 0.121 0.000 1.083 83 L CA 1.660 56.503 54.840 0.004 0.000 0.752 83 L CB -0.263 41.734 42.059 -0.103 0.000 0.899 83 L HN 0.392 nan 8.230 nan 0.000 0.433 84 L N -1.595 119.696 121.223 0.113 0.000 2.611 84 L HA -0.003 4.336 4.340 -0.001 0.000 0.229 84 L C 2.002 179.005 176.870 0.222 0.000 1.137 84 L CA 0.058 55.012 54.840 0.189 0.000 0.901 84 L CB -0.612 41.545 42.059 0.163 0.000 1.098 84 L HN 0.348 nan 8.230 nan 0.000 0.456 85 H N 1.001 120.145 119.070 0.123 0.000 2.352 85 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 85 H C 1.218 176.623 175.328 0.128 0.000 1.097 85 H CA 1.816 57.940 56.048 0.127 0.000 1.311 85 H CB 0.244 30.048 29.762 0.071 0.000 1.377 85 H HN 0.191 nan 8.280 nan 0.000 0.504 86 D N -0.324 120.122 120.400 0.077 0.000 2.325 86 D HA 0.159 4.799 4.640 -0.001 0.000 0.225 86 D C 1.792 178.115 176.300 0.039 0.000 1.096 86 D CA 0.681 54.694 54.000 0.022 0.000 0.844 86 D CB -0.069 40.808 40.800 0.130 0.000 0.925 86 D HN 0.530 nan 8.370 nan 0.000 0.513 87 A N 1.716 124.580 122.820 0.073 0.000 1.948 87 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 87 A C -0.231 177.443 177.584 0.151 0.000 1.177 87 A CA 1.132 53.217 52.037 0.080 0.000 0.636 87 A CB -1.306 17.759 19.000 0.107 0.000 0.815 87 A HN 0.171 nan 8.150 nan 0.000 0.449 88 P HA -0.165 nan 4.420 nan 0.000 0.220 88 P C 0.895 178.250 177.300 0.092 0.000 1.144 88 P CA 1.269 64.438 63.100 0.114 0.000 0.800 88 P CB -0.147 31.548 31.700 -0.009 0.000 0.772 89 E N -1.315 118.928 120.200 0.071 0.000 2.331 89 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 89 E C 1.687 178.339 176.600 0.087 0.000 1.008 89 E CA 0.765 57.194 56.400 0.048 0.000 0.843 89 E CB -0.601 29.115 29.700 0.026 0.000 0.761 89 E HN 0.582 nan 8.360 nan 0.000 0.507 90 Y N -1.665 118.608 120.300 -0.044 0.000 2.574 90 Y HA -0.033 4.517 4.550 -0.001 0.000 0.294 90 Y C 1.632 177.520 175.900 -0.020 0.000 1.142 90 Y CA 0.337 58.415 58.100 -0.036 0.000 1.314 90 Y CB 0.166 38.603 38.460 -0.039 0.000 0.991 90 Y HN -0.189 nan 8.280 nan 0.000 0.555 91 V N -0.184 119.545 119.914 -0.307 0.000 3.359 91 V HA 0.063 4.183 4.120 -0.001 0.000 0.245 91 V C 1.593 177.586 176.094 -0.169 0.000 1.247 91 V CA 0.535 62.623 62.300 -0.352 0.000 1.145 91 V CB 0.758 32.287 31.823 -0.489 0.000 0.906 91 V HN 0.470 nan 8.190 nan 0.000 0.464 92 I N 0.049 120.547 120.570 -0.119 0.000 3.783 92 I HA 0.505 4.675 4.170 -0.001 0.000 0.310 92 I C 1.050 177.163 176.117 -0.008 0.000 1.274 92 I CA 1.090 62.328 61.300 -0.103 0.000 1.294 92 I CB 0.364 38.233 38.000 -0.217 0.000 1.051 92 I HN 0.437 nan 8.210 nan 0.000 0.435 93 G N 1.227 110.027 108.800 0.001 0.000 2.757 93 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.638 93 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.638 93 G C -0.876 174.051 174.900 0.046 0.000 1.344 93 G CA -0.195 44.922 45.100 0.028 0.000 0.855 93 G HN 0.375 nan 8.290 nan 0.000 0.537 94 D N -0.479 119.941 120.400 0.032 0.000 2.233 94 D HA 0.646 5.286 4.640 -0.001 0.000 0.240 94 D C 0.339 176.657 176.300 0.031 0.000 1.074 94 D CA -0.354 53.655 54.000 0.015 0.000 0.838 94 D CB 0.816 41.602 40.800 -0.024 0.000 1.124 94 D HN 0.605 nan 8.370 nan 0.000 0.475 95 M N 5.422 125.046 119.600 0.039 0.000 2.327 95 M HA 0.375 4.855 4.480 -0.001 0.000 0.298 95 M C -0.762 175.550 176.300 0.019 0.000 1.065 95 M CA -0.953 54.377 55.300 0.050 0.000 0.916 95 M CB 1.416 34.045 32.600 0.048 0.000 1.630 95 M HN 0.486 nan 8.290 nan 0.000 0.442 96 I N 1.155 121.751 120.570 0.044 0.000 2.892 96 I HA 0.155 4.324 4.170 -0.001 0.000 0.287 96 I C 0.823 176.912 176.117 -0.048 0.000 1.205 96 I CA -0.226 61.046 61.300 -0.046 0.000 1.409 96 I CB 0.802 38.790 38.000 -0.020 0.000 1.367 96 I HN 0.748 nan 8.210 nan 0.000 0.597 97 S N 4.139 119.781 115.700 -0.095 0.000 2.370 97 S HA -0.080 4.390 4.470 -0.001 0.000 0.226 97 S C -0.640 173.892 174.600 -0.112 0.000 1.033 97 S CA 1.604 59.764 58.200 -0.066 0.000 1.011 97 S CB -1.466 61.716 63.200 -0.030 0.000 0.852 97 S HN 0.737 nan 8.310 nan 0.000 0.457 98 P HA -0.067 nan 4.420 nan 0.000 0.217 98 P C 0.802 177.906 177.300 -0.326 0.000 1.148 98 P CA 1.028 63.921 63.100 -0.344 0.000 0.828 98 P CB -0.100 31.268 31.700 -0.554 0.000 0.783 99 F N -0.393 119.508 119.950 -0.082 0.000 2.512 99 F HA 0.088 4.615 4.527 -0.001 0.000 0.296 99 F C 1.957 177.673 175.800 -0.140 0.000 1.110 99 F CA 0.624 58.560 58.000 -0.107 0.000 1.446 99 F CB -0.797 38.133 39.000 -0.116 0.000 1.092 99 F HN -0.163 nan 8.300 nan 0.000 0.554 100 K N 0.009 120.425 120.400 0.026 0.000 2.211 100 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 100 K C 1.832 178.429 176.600 -0.004 0.000 1.047 100 K CA 1.634 57.913 56.287 -0.013 0.000 0.935 100 K CB -0.333 32.184 32.500 0.028 0.000 0.728 100 K HN 0.160 nan 8.250 nan 0.000 0.452 101 S N 0.273 115.970 115.700 -0.005 0.000 2.527 101 S HA -0.008 4.461 4.470 -0.001 0.000 0.222 101 S C 1.800 176.404 174.600 0.006 0.000 0.985 101 S CA 0.390 58.588 58.200 -0.003 0.000 0.921 101 S CB 0.276 63.464 63.200 -0.020 0.000 0.772 101 S HN 0.015 nan 8.310 nan 0.000 0.529 102 V N 1.592 121.520 119.914 0.024 0.000 2.949 102 V HA 0.089 4.208 4.120 -0.001 0.000 0.245 102 V C 1.197 177.285 176.094 -0.009 0.000 1.086 102 V CA 0.335 62.657 62.300 0.038 0.000 1.097 102 V CB -0.313 31.592 31.823 0.136 0.000 0.762 102 V HN 0.512 nan 8.190 nan 0.000 0.470 103 V N 0.152 120.028 119.914 -0.065 0.000 3.139 103 V HA 0.613 4.733 4.120 -0.001 0.000 0.307 103 V C 0.929 177.002 176.094 -0.036 0.000 1.095 103 V CA -0.083 62.142 62.300 -0.125 0.000 1.160 103 V CB -0.101 31.498 31.823 -0.374 0.000 1.003 103 V HN 0.239 nan 8.190 nan 0.000 0.489 104 G N 1.657 110.453 108.800 -0.006 0.000 2.611 104 G HA2 0.446 4.406 3.960 -0.001 0.000 0.273 104 G HA3 0.446 4.406 3.960 -0.001 0.000 0.273 104 G C 0.922 175.866 174.900 0.074 0.000 1.305 104 G CA -0.308 44.810 45.100 0.031 0.000 1.010 104 G HN 1.340 nan 8.290 nan 0.000 0.509 105 G N -1.711 107.124 108.800 0.059 0.000 2.430 105 G HA2 0.392 4.352 3.960 -0.001 0.000 0.216 105 G HA3 0.392 4.352 3.960 -0.001 0.000 0.216 105 G C 1.180 176.116 174.900 0.061 0.000 1.146 105 G CA 1.230 46.365 45.100 0.058 0.000 0.793 105 G HN 1.983 nan 8.290 nan 0.000 0.537 106 G N -0.333 108.500 108.800 0.054 0.000 3.185 106 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.242 106 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.242 106 G C 0.995 175.951 174.900 0.094 0.000 1.754 106 G CA 0.671 45.812 45.100 0.067 0.000 1.225 106 G HN 0.502 nan 8.290 nan 0.000 0.539 107 Y N 2.584 122.879 120.300 -0.008 0.000 2.181 107 Y HA 0.083 4.632 4.550 -0.001 0.000 0.288 107 Y C 2.972 178.868 175.900 -0.006 0.000 1.146 107 Y CA 2.753 60.847 58.100 -0.010 0.000 1.164 107 Y CB -0.177 38.278 38.460 -0.009 0.000 0.982 107 Y HN 0.425 nan 8.280 nan 0.000 0.515 108 K N -0.772 119.754 120.400 0.211 0.000 2.147 108 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 108 K C 1.946 178.551 176.600 0.009 0.000 1.049 108 K CA 1.692 58.047 56.287 0.114 0.000 0.936 108 K CB -0.307 32.264 32.500 0.118 0.000 0.722 108 K HN 0.290 nan 8.250 nan 0.000 0.446 109 T N 1.241 115.798 114.554 0.005 0.000 2.708 109 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 109 T C 2.076 176.751 174.700 -0.042 0.000 1.037 109 T CA 1.190 63.282 62.100 -0.013 0.000 1.146 109 T CB -0.192 68.675 68.868 -0.003 0.000 0.865 109 T HN -0.054 nan 8.240 nan 0.000 0.435 110 V N 1.331 121.196 119.914 -0.082 0.000 2.287 110 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 110 V C 2.516 178.524 176.094 -0.142 0.000 1.053 110 V CA 1.879 64.106 62.300 -0.121 0.000 1.027 110 V CB -0.583 31.130 31.823 -0.184 0.000 0.646 110 V HN 0.532 nan 8.190 nan 0.000 0.447 111 E N 0.078 120.158 120.200 -0.200 0.000 2.085 111 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 111 E C 2.283 178.842 176.600 -0.069 0.000 0.994 111 E CA 1.526 57.825 56.400 -0.167 0.000 0.801 111 E CB -0.033 29.564 29.700 -0.170 0.000 0.743 111 E HN 0.586 nan 8.360 nan 0.000 0.453 112 K N -0.077 120.305 120.400 -0.029 0.000 2.057 112 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 112 K C 2.302 178.963 176.600 0.100 0.000 1.050 112 K CA 1.175 57.490 56.287 0.046 0.000 0.935 112 K CB -0.061 32.440 32.500 0.001 0.000 0.715 112 K HN 0.035 nan 8.250 nan 0.000 0.439 113 R N 0.714 121.233 120.500 0.030 0.000 2.081 113 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 113 R C 2.317 178.611 176.300 -0.011 0.000 1.131 113 R CA 1.085 57.197 56.100 0.019 0.000 0.960 113 R CB -0.359 29.939 30.300 -0.003 0.000 0.856 113 R HN 0.131 nan 8.270 nan 0.000 0.436 114 L N 0.485 121.692 121.223 -0.027 0.000 2.046 114 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 114 L C 2.607 179.465 176.870 -0.019 0.000 1.077 114 L CA 1.366 56.197 54.840 -0.016 0.000 0.747 114 L CB -0.425 41.618 42.059 -0.026 0.000 0.896 114 L HN 0.280 nan 8.230 nan 0.000 0.432 115 E N 0.510 120.675 120.200 -0.059 0.000 2.058 115 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 115 E C 2.207 178.616 176.600 -0.319 0.000 0.997 115 E CA 1.421 57.719 56.400 -0.171 0.000 0.801 115 E CB -0.042 29.565 29.700 -0.156 0.000 0.746 115 E HN 0.452 nan 8.360 nan 0.000 0.450 116 A N 1.090 123.736 122.820 -0.290 0.000 1.902 116 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 116 A C 2.410 179.918 177.584 -0.125 0.000 1.181 116 A CA 1.877 53.710 52.037 -0.341 0.000 0.623 116 A CB -0.832 18.004 19.000 -0.272 0.000 0.818 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 A N -0.554 122.228 122.820 -0.064 0.000 1.877 117 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 117 A C 2.241 179.820 177.584 -0.007 0.000 1.186 117 A CA 1.801 53.821 52.037 -0.029 0.000 0.620 117 A CB -0.983 18.012 19.000 -0.009 0.000 0.822 117 A HN 0.389 nan 8.150 nan 0.000 0.443 118 V N -0.187 119.763 119.914 0.059 0.000 2.295 118 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 118 V C 2.340 178.586 176.094 0.253 0.000 1.049 118 V CA 2.242 64.635 62.300 0.156 0.000 1.024 118 V CB -1.213 30.763 31.823 0.255 0.000 0.648 118 V HN 0.696 nan 8.190 nan 0.000 0.447 119 H N -0.606 118.499 119.070 0.057 0.000 2.321 119 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 119 H C 2.376 177.717 175.328 0.021 0.000 1.087 119 H CA 1.623 57.713 56.048 0.070 0.000 1.319 119 H CB -0.025 29.729 29.762 -0.012 0.000 1.379 119 H HN 0.302 nan 8.280 nan 0.000 0.501 120 L N 0.373 121.645 121.223 0.081 0.000 2.083 120 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 120 L C 2.747 179.569 176.870 -0.081 0.000 1.083 120 L CA 0.773 55.612 54.840 -0.003 0.000 0.752 120 L CB -0.232 41.809 42.059 -0.030 0.000 0.899 120 L HN 0.139 nan 8.230 nan 0.000 0.433 121 R N 0.878 121.258 120.500 -0.199 0.000 2.103 121 R HA -0.204 4.135 4.340 -0.001 0.000 0.242 121 R C 1.384 177.380 176.300 -0.508 0.000 1.142 121 R CA 1.935 57.758 56.100 -0.461 0.000 0.960 121 R CB -0.551 29.270 30.300 -0.798 0.000 0.858 121 R HN 0.237 nan 8.270 nan 0.000 0.439 122 F N -0.363 119.624 119.950 0.061 0.000 2.645 122 F HA 0.391 4.918 4.527 -0.001 0.000 0.300 122 F C 1.365 177.174 175.800 0.015 0.000 1.115 122 F CA 0.059 58.096 58.000 0.061 0.000 1.355 122 F CB 0.360 39.429 39.000 0.115 0.000 1.026 122 F HN 0.301 nan 8.300 nan 0.000 0.536 123 G N 0.966 109.822 108.800 0.092 0.000 2.176 123 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 123 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 123 G C 0.009 174.937 174.900 0.047 0.000 1.024 123 G CA -0.002 45.132 45.100 0.056 0.000 0.755 123 G HN 0.337 nan 8.290 nan 0.000 0.507 124 L N -0.049 121.206 121.223 0.053 0.000 2.358 124 L HA 0.551 4.891 4.340 -0.001 0.000 0.268 124 L C -1.760 175.141 176.870 0.051 0.000 1.032 124 L CA -2.656 52.187 54.840 0.005 0.000 0.805 124 L CB 1.145 43.126 42.059 -0.130 0.000 1.253 124 L HN -0.154 nan 8.230 nan 0.000 0.452 125 P HA 0.040 nan 4.420 nan 0.000 0.265 125 P C -2.105 175.292 177.300 0.161 0.000 1.193 125 P CA -0.972 62.187 63.100 0.098 0.000 0.765 125 P CB 0.011 31.773 31.700 0.103 0.000 0.823 126 P HA -0.171 nan 4.420 nan 0.000 0.217 126 P C 0.064 177.023 177.300 -0.568 0.000 1.151 126 P CA 1.891 64.863 63.100 -0.214 0.000 0.849 126 P CB -0.029 31.530 31.700 -0.235 0.000 0.787 127 H N -2.206 116.918 119.070 0.090 0.000 2.851 127 H HA 0.527 5.082 4.556 -0.001 0.000 0.372 127 H C -0.199 175.215 175.328 0.145 0.000 1.158 127 H CA -1.363 54.715 56.048 0.050 0.000 1.159 127 H CB 1.753 31.520 29.762 0.007 0.000 1.757 127 H HN -0.050 nan 8.280 nan 0.000 0.546 128 A N 2.037 125.034 122.820 0.295 0.000 2.483 128 A HA 0.228 4.547 4.320 -0.001 0.000 0.238 128 A C 0.847 178.520 177.584 0.149 0.000 1.070 128 A CA 0.062 52.222 52.037 0.204 0.000 0.770 128 A CB -0.069 19.034 19.000 0.172 0.000 1.008 128 A HN 0.766 nan 8.150 nan 0.000 0.497 129 S N 1.270 117.035 115.700 0.108 0.000 2.580 129 S HA 0.075 4.545 4.470 -0.001 0.000 0.266 129 S C 1.213 175.855 174.600 0.069 0.000 1.354 129 S CA 0.446 58.695 58.200 0.081 0.000 1.008 129 S CB 0.460 63.700 63.200 0.067 0.000 0.898 129 S HN 0.853 nan 8.310 nan 0.000 0.555 130 R N 0.571 121.104 120.500 0.054 0.000 2.091 130 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 130 R C 2.255 178.582 176.300 0.045 0.000 1.136 130 R CA 1.656 57.783 56.100 0.044 0.000 0.959 130 R CB -0.377 29.943 30.300 0.034 0.000 0.856 130 R HN 0.878 nan 8.270 nan 0.000 0.437 131 E N 0.664 120.893 120.200 0.048 0.000 2.077 131 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 131 E C 1.905 178.543 176.600 0.064 0.000 0.989 131 E CA 1.181 57.612 56.400 0.052 0.000 0.800 131 E CB -0.115 29.616 29.700 0.051 0.000 0.746 131 E HN 0.333 nan 8.360 nan 0.000 0.452 132 L N 1.714 122.977 121.223 0.066 0.000 2.056 132 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 132 L C 2.536 179.420 176.870 0.023 0.000 1.078 132 L CA 1.988 56.868 54.840 0.066 0.000 0.749 132 L CB -0.620 41.474 42.059 0.059 0.000 0.901 132 L HN -0.000 nan 8.230 nan 0.000 0.433 133 K N -0.565 119.850 120.400 0.025 0.000 2.074 133 K HA -0.248 4.072 4.320 -0.001 0.000 0.209 133 K C 1.708 178.300 176.600 -0.014 0.000 1.048 133 K CA 2.061 58.346 56.287 -0.003 0.000 0.926 133 K CB -0.236 32.287 32.500 0.039 0.000 0.713 133 K HN 0.398 nan 8.250 nan 0.000 0.444 134 D N 0.245 120.659 120.400 0.023 0.000 2.123 134 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 134 D C 2.124 178.453 176.300 0.048 0.000 0.992 134 D CA 0.948 54.968 54.000 0.033 0.000 0.833 134 D CB -0.100 40.726 40.800 0.043 0.000 0.954 134 D HN 0.218 nan 8.370 nan 0.000 0.455 135 R N 0.407 120.957 120.500 0.082 0.000 2.073 135 R HA -0.019 4.320 4.340 -0.001 0.000 0.234 135 R C 2.612 179.000 176.300 0.147 0.000 1.134 135 R CA 0.470 56.669 56.100 0.164 0.000 0.952 135 R CB -0.844 29.648 30.300 0.320 0.000 0.850 135 R HN 0.332 nan 8.270 nan 0.000 0.433 136 I N 0.948 121.508 120.570 -0.016 0.000 2.252 136 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 136 I C 2.467 178.510 176.117 -0.124 0.000 1.102 136 I CA 1.090 62.287 61.300 -0.170 0.000 1.385 136 I CB -0.230 37.546 38.000 -0.374 0.000 1.064 136 I HN 0.018 nan 8.210 nan 0.000 0.414 137 K N 1.582 121.917 120.400 -0.108 0.000 2.097 137 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 137 K C 2.003 178.623 176.600 0.033 0.000 1.049 137 K CA 1.588 57.848 56.287 -0.045 0.000 0.933 137 K CB -0.139 32.355 32.500 -0.009 0.000 0.717 137 K HN -0.092 nan 8.250 nan 0.000 0.442 138 K N 0.134 120.565 120.400 0.053 0.000 2.057 138 K HA 0.047 4.366 4.320 -0.001 0.000 0.207 138 K C 1.801 178.456 176.600 0.090 0.000 1.049 138 K CA 1.499 57.832 56.287 0.078 0.000 0.931 138 K CB -0.650 31.897 32.500 0.078 0.000 0.714 138 K HN 0.204 nan 8.250 nan 0.000 0.440 139 A N 0.916 123.795 122.820 0.099 0.000 1.902 139 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 139 A C 2.124 179.746 177.584 0.063 0.000 1.181 139 A CA 2.040 54.137 52.037 0.100 0.000 0.623 139 A CB -0.807 18.282 19.000 0.148 0.000 0.818 139 A HN 0.551 nan 8.150 nan 0.000 0.443 140 D N -0.845 119.587 120.400 0.053 0.000 2.117 140 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 140 D C 1.722 178.107 176.300 0.143 0.000 0.987 140 D CA 1.896 55.958 54.000 0.103 0.000 0.829 140 D CB 0.034 40.912 40.800 0.130 0.000 0.961 140 D HN 0.384 nan 8.370 nan 0.000 0.460 141 T N 0.224 114.853 114.554 0.126 0.000 2.821 141 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 141 T C 2.153 176.932 174.700 0.132 0.000 1.046 141 T CA 0.639 62.828 62.100 0.148 0.000 1.139 141 T CB -0.130 68.854 68.868 0.193 0.000 0.871 141 T HN 0.007 nan 8.240 nan 0.000 0.454 142 V N 1.835 121.828 119.914 0.132 0.000 2.295 142 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 142 V C 2.934 179.178 176.094 0.250 0.000 1.049 142 V CA 1.698 64.096 62.300 0.163 0.000 1.024 142 V CB -1.265 30.666 31.823 0.179 0.000 0.648 142 V HN 0.525 nan 8.190 nan 0.000 0.447 143 A N 0.124 123.044 122.820 0.167 0.000 1.883 143 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 143 A C 2.441 180.150 177.584 0.209 0.000 1.186 143 A CA 2.389 54.514 52.037 0.147 0.000 0.624 143 A CB -0.899 18.120 19.000 0.031 0.000 0.822 143 A HN 0.601 nan 8.150 nan 0.000 0.444 144 A N -1.266 121.620 122.820 0.109 0.000 1.908 144 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 144 A C 2.061 179.422 177.584 -0.370 0.000 1.181 144 A CA 1.643 53.602 52.037 -0.131 0.000 0.627 144 A CB -0.761 17.898 19.000 -0.568 0.000 0.818 144 A HN 0.741 nan 8.150 nan 0.000 0.445 145 F N -0.326 119.396 119.950 -0.380 0.000 2.095 145 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 145 F C 1.878 177.534 175.800 -0.240 0.000 1.104 145 F CA 2.063 59.903 58.000 -0.267 0.000 1.232 145 F CB -0.326 38.503 39.000 -0.285 0.000 0.987 145 F HN 0.216 nan 8.300 nan 0.000 0.475 146 F N 0.908 120.971 119.950 0.187 0.000 2.206 146 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 146 F C 2.369 178.122 175.800 -0.079 0.000 1.090 146 F CA 1.557 59.636 58.000 0.131 0.000 1.323 146 F CB -0.976 38.261 39.000 0.395 0.000 1.028 146 F HN 0.020 nan 8.300 nan 0.000 0.492 147 E N 0.207 120.428 120.200 0.035 0.000 2.077 147 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 147 E C 2.431 178.725 176.600 -0.511 0.000 0.989 147 E CA 1.092 57.351 56.400 -0.236 0.000 0.800 147 E CB -0.387 29.272 29.700 -0.069 0.000 0.746 147 E HN 0.348 nan 8.360 nan 0.000 0.452 148 A N 1.121 123.585 122.820 -0.592 0.000 1.908 148 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 148 A C 2.451 179.869 177.584 -0.277 0.000 1.181 148 A CA 2.289 53.932 52.037 -0.657 0.000 0.627 148 A CB -0.981 17.726 19.000 -0.490 0.000 0.818 148 A HN 0.420 nan 8.150 nan 0.000 0.445 149 T N -3.244 111.125 114.554 -0.309 0.000 2.976 149 T HA 0.019 4.369 4.350 -0.001 0.000 0.257 149 T C 1.572 176.194 174.700 -0.130 0.000 1.051 149 T CA 1.080 63.049 62.100 -0.219 0.000 1.141 149 T CB -0.135 68.522 68.868 -0.352 0.000 0.881 149 T HN 0.380 nan 8.240 nan 0.000 0.461 150 E N 1.058 121.196 120.200 -0.104 0.000 2.170 150 E HA 0.200 4.549 4.350 -0.001 0.000 0.191 150 E C 2.074 178.617 176.600 -0.095 0.000 0.981 150 E CA 0.665 57.035 56.400 -0.049 0.000 0.830 150 E CB 0.099 29.813 29.700 0.024 0.000 0.775 150 E HN 0.532 nan 8.360 nan 0.000 0.470 151 L N -1.166 119.945 121.223 -0.187 0.000 2.624 151 L HA 0.297 4.637 4.340 -0.001 0.000 0.222 151 L C 1.759 178.496 176.870 -0.223 0.000 1.046 151 L CA 0.547 55.270 54.840 -0.196 0.000 0.872 151 L CB 0.204 42.101 42.059 -0.271 0.000 1.190 151 L HN -0.117 nan 8.230 nan 0.000 0.487 152 A N -0.240 122.375 122.820 -0.341 0.000 2.465 152 A HA 0.507 4.826 4.320 -0.001 0.000 0.255 152 A C 1.456 178.872 177.584 -0.280 0.000 1.274 152 A CA 0.529 52.373 52.037 -0.321 0.000 0.920 152 A CB -0.101 18.512 19.000 -0.645 0.000 1.033 152 A HN 0.469 nan 8.150 nan 0.000 0.516 153 G N -1.346 107.316 108.800 -0.231 0.000 2.157 153 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 153 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 153 G C -0.050 174.657 174.900 -0.323 0.000 0.979 153 G CA 0.144 45.082 45.100 -0.269 0.000 0.650 153 G HN 0.335 nan 8.290 nan 0.000 0.529 154 F N 2.363 122.227 119.950 -0.142 0.000 2.399 154 F HA 0.553 5.079 4.527 -0.001 0.000 0.342 154 F C 1.449 177.184 175.800 -0.109 0.000 1.106 154 F CA 0.072 58.021 58.000 -0.084 0.000 1.196 154 F CB 1.244 40.218 39.000 -0.043 0.000 1.163 154 F HN 0.266 nan 8.300 nan 0.000 0.547 155 S N -0.039 115.716 115.700 0.091 0.000 2.600 155 S HA 0.074 4.544 4.470 -0.001 0.000 0.265 155 S C 1.321 175.911 174.600 -0.017 0.000 1.325 155 S CA -0.092 58.116 58.200 0.015 0.000 1.002 155 S CB 0.982 64.185 63.200 0.005 0.000 0.921 155 S HN 0.808 nan 8.310 nan 0.000 0.554 156 T N -0.999 113.537 114.554 -0.031 0.000 2.833 156 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 156 T C 1.942 176.651 174.700 0.014 0.000 1.054 156 T CA 1.122 63.214 62.100 -0.014 0.000 1.135 156 T CB -1.043 67.861 68.868 0.059 0.000 0.869 156 T HN 0.900 nan 8.240 nan 0.000 0.466 157 A N 1.831 124.640 122.820 -0.018 0.000 1.898 157 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 157 A C 2.334 179.817 177.584 -0.169 0.000 1.181 157 A CA 1.541 53.541 52.037 -0.061 0.000 0.620 157 A CB -0.656 18.311 19.000 -0.055 0.000 0.819 157 A HN 0.644 nan 8.150 nan 0.000 0.442 158 E N -0.280 119.820 120.200 -0.167 0.000 2.051 158 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 158 E C 2.339 178.637 176.600 -0.503 0.000 0.991 158 E CA 1.009 57.184 56.400 -0.375 0.000 0.799 158 E CB -0.284 29.481 29.700 0.108 0.000 0.748 158 E HN 0.602 nan 8.360 nan 0.000 0.449 159 A N 1.149 123.883 122.820 -0.145 0.000 1.933 159 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 159 A C 2.117 179.808 177.584 0.178 0.000 1.175 159 A CA 1.702 53.748 52.037 0.015 0.000 0.628 159 A CB -0.521 18.280 19.000 -0.331 0.000 0.814 159 A HN 0.250 nan 8.150 nan 0.000 0.444 160 Q N -0.504 119.389 119.800 0.156 0.000 2.084 160 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 160 Q C 2.049 178.009 176.000 -0.067 0.000 0.978 160 Q CA 2.046 57.932 55.803 0.138 0.000 0.844 160 Q CB -0.127 28.659 28.738 0.080 0.000 0.898 160 Q HN 0.461 nan 8.270 nan 0.000 0.426 161 K N -0.216 120.013 120.400 -0.283 0.000 2.026 161 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 161 K C 1.509 177.919 176.600 -0.315 0.000 1.048 161 K CA 1.680 57.741 56.287 -0.377 0.000 0.929 161 K CB -0.236 31.874 32.500 -0.649 0.000 0.713 161 K HN 0.236 nan 8.250 nan 0.000 0.439 162 F N -1.428 118.305 119.950 -0.361 0.000 2.335 162 F HA 0.133 4.660 4.527 -0.001 0.000 0.296 162 F C 1.359 176.729 175.800 -0.715 0.000 1.091 162 F CA 0.548 58.123 58.000 -0.708 0.000 1.399 162 F CB -0.200 38.047 39.000 -1.256 0.000 1.067 162 F HN -0.060 nan 8.300 nan 0.000 0.520 163 F N -0.674 119.396 119.950 0.200 0.000 2.752 163 F HA 0.544 5.070 4.527 -0.001 0.000 0.310 163 F C 1.281 177.144 175.800 0.106 0.000 1.097 163 F CA -0.136 57.969 58.000 0.175 0.000 1.238 163 F CB -0.410 38.735 39.000 0.243 0.000 1.061 163 F HN -0.024 nan 8.300 nan 0.000 0.591 164 G N 1.531 110.439 108.800 0.181 0.000 2.733 164 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 164 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 164 G C -1.277 173.569 174.900 -0.091 0.000 1.373 164 G CA -0.983 44.146 45.100 0.048 0.000 0.838 164 G HN 0.157 nan 8.290 nan 0.000 0.588 165 L N 2.662 123.767 121.223 -0.198 0.000 2.319 165 L HA 0.608 4.948 4.340 -0.001 0.000 0.280 165 L C -1.407 175.226 176.870 -0.396 0.000 1.099 165 L CA -1.567 53.009 54.840 -0.439 0.000 0.828 165 L CB 0.481 42.397 42.059 -0.237 0.000 1.150 165 L HN 0.505 nan 8.230 nan 0.000 0.442 166 P HA 0.105 nan 4.420 nan 0.000 0.265 166 P C -1.110 176.120 177.300 -0.118 0.000 1.193 166 P CA -0.150 62.786 63.100 -0.273 0.000 0.765 166 P CB 0.217 31.770 31.700 -0.244 0.000 0.823 167 R N 3.064 123.540 120.500 -0.040 0.000 2.565 167 R HA 0.392 4.731 4.340 -0.001 0.000 0.286 167 R C 0.556 176.870 176.300 0.025 0.000 1.256 167 R CA 0.218 56.313 56.100 -0.009 0.000 1.238 167 R CB -1.120 29.175 30.300 -0.008 0.000 1.153 167 R HN 0.756 nan 8.270 nan 0.000 0.553 168 G N 3.061 111.883 108.800 0.036 0.000 2.159 168 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.256 168 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.256 168 G C -0.060 174.886 174.900 0.077 0.000 0.977 168 G CA 0.099 45.227 45.100 0.046 0.000 0.652 168 G HN 0.537 nan 8.290 nan 0.000 0.531 169 I N 2.035 122.687 120.570 0.135 0.000 2.377 169 I HA 0.555 4.725 4.170 -0.001 0.000 0.293 169 I C 0.792 177.058 176.117 0.248 0.000 0.987 169 I CA -0.134 61.285 61.300 0.199 0.000 1.185 169 I CB 1.170 39.349 38.000 0.297 0.000 1.341 169 I HN 0.293 nan 8.210 nan 0.000 0.455 170 T N 2.638 117.240 114.554 0.079 0.000 2.924 170 T HA 0.447 4.797 4.350 -0.001 0.000 0.291 170 T C 1.080 175.495 174.700 -0.475 0.000 1.045 170 T CA -0.936 61.130 62.100 -0.056 0.000 1.015 170 T CB 2.022 70.868 68.868 -0.037 0.000 1.103 170 T HN 0.704 nan 8.240 nan 0.000 0.496 171 R N 0.874 120.963 120.500 -0.685 0.000 2.241 171 R HA -0.086 4.254 4.340 -0.001 0.000 0.224 171 R C 0.630 176.362 176.300 -0.947 0.000 1.101 171 R CA 1.608 57.056 56.100 -1.088 0.000 0.995 171 R CB -0.751 29.210 30.300 -0.565 0.000 0.870 171 R HN 0.740 nan 8.270 nan 0.000 0.463 172 D N 0.768 120.848 120.400 -0.532 0.000 2.349 172 D HA -0.089 4.550 4.640 -0.001 0.000 0.224 172 D C 1.413 177.512 176.300 -0.334 0.000 1.029 172 D CA 0.449 54.230 54.000 -0.366 0.000 0.879 172 D CB -0.135 40.547 40.800 -0.197 0.000 0.906 172 D HN 0.334 nan 8.370 nan 0.000 0.528 173 M N -0.388 118.962 119.600 -0.417 0.000 2.561 173 M HA 0.196 4.675 4.480 -0.001 0.000 0.238 173 M C -0.515 175.782 176.300 -0.005 0.000 1.131 173 M CA 0.188 55.400 55.300 -0.148 0.000 1.046 173 M CB -0.090 32.519 32.600 0.015 0.000 1.532 173 M HN 0.041 nan 8.290 nan 0.000 0.497 174 F N -3.494 116.417 119.950 -0.065 0.000 2.817 174 F HA 0.536 5.062 4.527 -0.001 0.000 0.317 174 F C -1.748 174.045 175.800 -0.011 0.000 1.168 174 F CA -1.845 56.141 58.000 -0.024 0.000 0.911 174 F CB 0.711 39.707 39.000 -0.007 0.000 1.337 174 F HN -0.300 nan 8.300 nan 0.000 0.464 175 D N 1.593 122.166 120.400 0.288 0.000 2.349 175 D HA 0.371 5.010 4.640 -0.001 0.000 0.232 175 D C 0.179 176.684 176.300 0.341 0.000 1.071 175 D CA 0.036 54.155 54.000 0.198 0.000 0.832 175 D CB 2.600 43.482 40.800 0.137 0.000 1.086 175 D HN 0.757 nan 8.370 nan 0.000 0.504 176 I N 2.015 122.769 120.570 0.306 0.000 4.070 176 I HA 0.127 4.296 4.170 -0.001 0.000 0.328 176 I C 0.434 176.740 176.117 0.315 0.000 1.298 176 I CA -0.117 61.409 61.300 0.376 0.000 1.173 176 I CB 0.566 38.754 38.000 0.313 0.000 1.051 176 I HN 0.247 nan 8.210 nan 0.000 0.409 177 I N 3.976 124.677 120.570 0.219 0.000 2.668 177 I HA 0.011 4.181 4.170 -0.001 0.000 0.285 177 I C -2.015 174.258 176.117 0.261 0.000 1.168 177 I CA -1.334 60.082 61.300 0.192 0.000 1.424 177 I CB -0.131 37.946 38.000 0.127 0.000 1.377 177 I HN -0.043 nan 8.210 nan 0.000 0.560 178 P HA 0.092 nan 4.420 nan 0.000 0.262 178 P C -0.647 176.754 177.300 0.169 0.000 1.199 178 P CA 0.116 63.417 63.100 0.335 0.000 0.763 178 P CB 0.336 32.252 31.700 0.360 0.000 0.790 179 L N 6.599 127.860 121.223 0.063 0.000 2.375 179 L HA 0.375 4.715 4.340 -0.001 0.000 0.271 179 L C -1.854 174.913 176.870 -0.171 0.000 1.107 179 L CA -2.252 52.554 54.840 -0.057 0.000 0.806 179 L CB 0.413 42.440 42.059 -0.053 0.000 1.146 179 L HN 0.204 nan 8.230 nan 0.000 0.447 180 P HA 0.083 nan 4.420 nan 0.000 0.269 180 P C 0.295 177.481 177.300 -0.190 0.000 1.215 180 P CA -0.119 62.703 63.100 -0.464 0.000 0.780 180 P CB 0.683 32.042 31.700 -0.569 0.000 0.898 181 S N 0.878 116.508 115.700 -0.117 0.000 2.374 181 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 181 S C 1.852 176.381 174.600 -0.119 0.000 1.037 181 S CA 2.266 60.399 58.200 -0.112 0.000 1.024 181 S CB -1.298 61.840 63.200 -0.104 0.000 0.861 181 S HN 0.763 nan 8.310 nan 0.000 0.456 182 T N 0.346 114.841 114.554 -0.099 0.000 2.788 182 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 182 T C 1.673 176.337 174.700 -0.059 0.000 1.044 182 T CA 1.590 63.645 62.100 -0.075 0.000 1.139 182 T CB -0.355 68.484 68.868 -0.049 0.000 0.867 182 T HN 0.342 nan 8.240 nan 0.000 0.454 183 E N 1.940 122.099 120.200 -0.070 0.000 2.072 183 E HA 0.184 4.534 4.350 -0.001 0.000 0.190 183 E C 2.370 178.950 176.600 -0.033 0.000 0.982 183 E CA 1.158 57.529 56.400 -0.047 0.000 0.803 183 E CB -0.856 28.809 29.700 -0.058 0.000 0.755 183 E HN 0.568 nan 8.360 nan 0.000 0.453 184 A N 0.676 123.461 122.820 -0.058 0.000 1.908 184 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 184 A C 2.244 179.825 177.584 -0.006 0.000 1.181 184 A CA 1.960 53.970 52.037 -0.045 0.000 0.627 184 A CB -0.780 18.158 19.000 -0.103 0.000 0.818 184 A HN 0.443 nan 8.150 nan 0.000 0.445 185 Q N -0.661 119.113 119.800 -0.043 0.000 2.050 185 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 185 Q C 2.390 178.426 176.000 0.060 0.000 0.980 185 Q CA 1.817 57.607 55.803 -0.021 0.000 0.840 185 Q CB -0.179 28.512 28.738 -0.079 0.000 0.898 185 Q HN 0.678 nan 8.270 nan 0.000 0.424 186 R N -0.048 120.471 120.500 0.032 0.000 2.073 186 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 186 R C 2.353 178.689 176.300 0.060 0.000 1.134 186 R CA 1.421 57.546 56.100 0.042 0.000 0.952 186 R CB -0.258 30.053 30.300 0.019 0.000 0.850 186 R HN 0.335 nan 8.270 nan 0.000 0.433 187 L N -0.199 121.061 121.223 0.060 0.000 2.093 187 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 187 L C 2.329 179.251 176.870 0.087 0.000 1.085 187 L CA 1.099 55.975 54.840 0.060 0.000 0.755 187 L CB -0.443 41.647 42.059 0.052 0.000 0.904 187 L HN 0.216 nan 8.230 nan 0.000 0.435 188 F N 0.779 120.716 119.950 -0.023 0.000 2.102 188 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 188 F C 2.288 178.092 175.800 0.006 0.000 1.105 188 F CA 1.596 59.584 58.000 -0.021 0.000 1.239 188 F CB -0.086 38.883 39.000 -0.053 0.000 0.991 188 F HN -0.121 nan 8.300 nan 0.000 0.474 189 I N 0.269 120.931 120.570 0.154 0.000 2.226 189 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 189 I C 2.703 178.845 176.117 0.043 0.000 1.100 189 I CA 1.192 62.536 61.300 0.073 0.000 1.374 189 I CB -0.972 37.087 38.000 0.097 0.000 1.057 189 I HN 0.258 nan 8.210 nan 0.000 0.413 190 A N 0.726 123.560 122.820 0.024 0.000 1.908 190 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 190 A C 2.342 179.901 177.584 -0.041 0.000 1.181 190 A CA 2.000 54.038 52.037 0.001 0.000 0.627 190 A CB -0.521 18.482 19.000 0.004 0.000 0.818 190 A HN 0.280 nan 8.150 nan 0.000 0.445 191 R N -0.911 119.543 120.500 -0.078 0.000 2.075 191 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 191 R C 1.774 177.972 176.300 -0.170 0.000 1.126 191 R CA 1.770 57.798 56.100 -0.121 0.000 0.963 191 R CB -1.095 29.124 30.300 -0.135 0.000 0.858 191 R HN 0.500 nan 8.270 nan 0.000 0.435 192 F N 1.535 121.253 119.950 -0.385 0.000 2.091 192 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 192 F C 1.812 177.454 175.800 -0.263 0.000 1.103 192 F CA 1.914 59.672 58.000 -0.403 0.000 1.228 192 F CB -0.098 38.590 39.000 -0.519 0.000 0.984 192 F HN 0.072 nan 8.300 nan 0.000 0.477 193 E N 0.622 120.735 120.200 -0.145 0.000 2.106 193 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 193 E C 2.433 178.902 176.600 -0.219 0.000 0.984 193 E CA 1.075 57.364 56.400 -0.185 0.000 0.806 193 E CB -0.835 28.858 29.700 -0.012 0.000 0.750 193 E HN 0.528 nan 8.360 nan 0.000 0.458 194 A N 1.202 123.920 122.820 -0.169 0.000 1.902 194 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 194 A C 2.322 179.798 177.584 -0.181 0.000 1.181 194 A CA 1.108 53.061 52.037 -0.140 0.000 0.623 194 A CB -0.623 18.318 19.000 -0.099 0.000 0.818 194 A HN 0.170 nan 8.150 nan 0.000 0.443 195 I N -0.483 119.940 120.570 -0.246 0.000 2.315 195 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 195 I C 2.399 178.333 176.117 -0.306 0.000 1.117 195 I CA 1.051 62.200 61.300 -0.252 0.000 1.404 195 I CB -0.343 37.495 38.000 -0.269 0.000 1.071 195 I HN 0.265 nan 8.210 nan 0.000 0.419 196 E N 0.574 120.496 120.200 -0.464 0.000 2.085 196 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 196 E C 2.247 178.712 176.600 -0.225 0.000 0.994 196 E CA 1.751 57.903 56.400 -0.414 0.000 0.801 196 E CB -0.494 28.880 29.700 -0.543 0.000 0.743 196 E HN 0.456 nan 8.360 nan 0.000 0.453 197 T N 1.655 116.097 114.554 -0.187 0.000 2.788 197 T HA -0.077 4.273 4.350 -0.001 0.000 0.268 197 T C 2.087 176.728 174.700 -0.097 0.000 1.044 197 T CA 0.733 62.764 62.100 -0.116 0.000 1.139 197 T CB -0.147 68.664 68.868 -0.094 0.000 0.867 197 T HN 0.103 nan 8.240 nan 0.000 0.454 198 L N 0.172 121.330 121.223 -0.107 0.000 2.217 198 L HA 0.023 4.362 4.340 -0.001 0.000 0.211 198 L C 2.814 179.639 176.870 -0.076 0.000 1.107 198 L CA 1.028 55.819 54.840 -0.081 0.000 0.783 198 L CB -0.386 41.626 42.059 -0.078 0.000 0.919 198 L HN 0.138 nan 8.230 nan 0.000 0.442 199 R N -0.241 120.201 120.500 -0.098 0.000 2.090 199 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 199 R C 2.322 178.587 176.300 -0.057 0.000 1.110 199 R CA 1.528 57.580 56.100 -0.081 0.000 0.973 199 R CB -0.373 29.864 30.300 -0.105 0.000 0.869 199 R HN 0.376 nan 8.270 nan 0.000 0.440 200 V N -0.948 118.930 119.914 -0.059 0.000 2.548 200 V HA -0.066 4.053 4.120 -0.001 0.000 0.249 200 V C 1.077 177.151 176.094 -0.033 0.000 1.055 200 V CA 1.152 63.428 62.300 -0.040 0.000 1.065 200 V CB -0.638 31.162 31.823 -0.038 0.000 0.681 200 V HN 0.072 nan 8.190 nan 0.000 0.462 201 T N 0.000 114.531 114.554 -0.038 0.000 3.816 201 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 201 T CA 0.000 62.082 62.100 -0.031 0.000 1.349 201 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658