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_B 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 ETLRVTRT 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 0.000 174.529 174.600 -0.118 0.000 1.055 6 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 6 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 7 P HA 0.321 nan 4.420 nan 0.000 0.269 7 P C -0.770 176.404 177.300 -0.210 0.000 1.209 7 P CA -0.420 62.600 63.100 -0.134 0.000 0.776 7 P CB 0.291 31.929 31.700 -0.103 0.000 0.876 8 R N 1.314 121.675 120.500 -0.232 0.000 2.265 8 R HA 0.458 4.799 4.340 0.002 0.000 0.314 8 R C 0.533 176.633 176.300 -0.333 0.000 1.053 8 R CA -0.160 55.722 56.100 -0.363 0.000 0.931 8 R CB 0.579 30.695 30.300 -0.307 0.000 1.024 8 R HN 0.591 nan 8.270 nan 0.000 0.457 9 A N 4.708 127.245 122.820 -0.471 0.000 2.390 9 A HA 0.177 4.499 4.320 0.002 0.000 0.232 9 A C -0.897 176.683 177.584 -0.007 0.000 1.233 9 A CA -0.273 51.641 52.037 -0.205 0.000 0.907 9 A CB 0.063 18.995 19.000 -0.113 0.000 0.967 9 A HN 0.812 nan 8.150 nan 0.000 0.512 10 W N -2.327 118.943 121.300 -0.051 0.000 3.075 10 W HA 0.662 5.323 4.660 0.002 0.000 0.334 10 W C -0.923 175.553 176.519 -0.072 0.000 1.243 10 W CA -1.099 56.209 57.345 -0.062 0.000 1.170 10 W CB 0.522 29.950 29.460 -0.052 0.000 1.452 10 W HN -0.039 nan 8.180 nan 0.000 0.572 11 Q N 2.467 122.417 119.800 0.250 0.000 2.347 11 Q HA 0.446 4.787 4.340 0.002 0.000 0.262 11 Q C -0.312 175.792 176.000 0.172 0.000 0.980 11 Q CA -0.960 54.924 55.803 0.135 0.000 0.867 11 Q CB 1.210 29.925 28.738 -0.039 0.000 1.242 11 Q HN 0.493 nan 8.270 nan 0.000 0.453 12 R N 3.707 124.339 120.500 0.219 0.000 2.543 12 R HA 0.245 4.586 4.340 0.002 0.000 0.277 12 R C -0.582 175.738 176.300 0.033 0.000 1.074 12 R CA 0.287 56.452 56.100 0.109 0.000 1.076 12 R CB 0.565 30.948 30.300 0.138 0.000 0.993 12 R HN 0.616 nan 8.270 nan 0.000 0.459 13 M N 5.264 124.864 119.600 0.001 0.000 2.528 13 M HA 0.213 4.694 4.480 0.002 0.000 0.318 13 M C 1.078 177.355 176.300 -0.039 0.000 1.195 13 M CA -0.631 54.663 55.300 -0.009 0.000 1.000 13 M CB 1.182 33.792 32.600 0.015 0.000 1.615 13 M HN 0.602 nan 8.290 nan 0.000 0.469 14 L N 0.836 122.008 121.223 -0.085 0.000 2.191 14 L HA -0.185 4.157 4.340 0.002 0.000 0.212 14 L C 2.174 178.999 176.870 -0.076 0.000 1.103 14 L CA 1.272 56.046 54.840 -0.109 0.000 0.769 14 L CB -0.677 41.247 42.059 -0.225 0.000 0.908 14 L HN 0.861 nan 8.230 nan 0.000 0.438 15 S N -0.982 114.681 115.700 -0.063 0.000 2.561 15 S HA 0.120 4.591 4.470 0.002 0.000 0.225 15 S C 1.595 176.174 174.600 -0.036 0.000 0.977 15 S CA 0.515 58.691 58.200 -0.041 0.000 0.926 15 S CB 0.361 63.545 63.200 -0.027 0.000 0.769 15 S HN 0.578 nan 8.310 nan 0.000 0.533 16 G N 2.029 110.805 108.800 -0.040 0.000 2.259 16 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 16 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 16 G C 0.268 175.130 174.900 -0.065 0.000 1.001 16 G CA -0.147 44.926 45.100 -0.045 0.000 0.627 16 G HN 0.884 nan 8.290 nan 0.000 0.501 17 R N 0.676 121.141 120.500 -0.059 0.000 2.652 17 R HA 0.710 5.052 4.340 0.002 0.000 0.271 17 R C 0.375 176.617 176.300 -0.098 0.000 1.129 17 R CA 0.065 56.115 56.100 -0.082 0.000 1.200 17 R CB 0.435 30.702 30.300 -0.055 0.000 1.146 17 R HN 0.640 nan 8.270 nan 0.000 0.581 18 R N -0.129 120.284 120.500 -0.144 0.000 2.774 18 R HA 0.569 4.910 4.340 0.002 0.000 0.272 18 R C -1.669 174.567 176.300 -0.106 0.000 1.000 18 R CA -1.121 54.888 56.100 -0.152 0.000 0.906 18 R CB 1.230 31.296 30.300 -0.389 0.000 1.227 18 R HN 0.458 nan 8.270 nan 0.000 0.468 19 L N 1.629 122.830 121.223 -0.037 0.000 2.356 19 L HA 0.350 4.691 4.340 0.002 0.000 0.277 19 L C -0.804 176.095 176.870 0.049 0.000 0.996 19 L CA -0.384 54.446 54.840 -0.017 0.000 0.822 19 L CB 1.798 43.830 42.059 -0.045 0.000 1.256 19 L HN 0.725 nan 8.230 nan 0.000 0.413 20 D N 4.134 124.565 120.400 0.052 0.000 2.417 20 D HA 0.041 4.682 4.640 0.002 0.000 0.250 20 D C 1.115 177.441 176.300 0.045 0.000 1.166 20 D CA 0.199 54.261 54.000 0.104 0.000 0.881 20 D CB 1.073 41.917 40.800 0.074 0.000 1.164 20 D HN 0.632 nan 8.370 nan 0.000 0.467 21 L N 3.568 124.817 121.223 0.043 0.000 2.056 21 L HA -0.141 4.200 4.340 0.002 0.000 0.207 21 L C 2.226 179.079 176.870 -0.030 0.000 1.078 21 L CA 0.790 55.619 54.840 -0.017 0.000 0.749 21 L CB -0.143 41.897 42.059 -0.032 0.000 0.901 21 L HN 0.481 nan 8.230 nan 0.000 0.433 22 L N -1.316 119.900 121.223 -0.012 0.000 2.477 22 L HA 0.068 4.409 4.340 0.002 0.000 0.220 22 L C 0.362 177.227 176.870 -0.008 0.000 1.106 22 L CA 0.255 55.085 54.840 -0.017 0.000 0.851 22 L CB 0.132 42.183 42.059 -0.012 0.000 0.994 22 L HN 0.138 nan 8.230 nan 0.000 0.462 23 D N 0.511 120.913 120.400 0.003 0.000 2.879 23 D HA 0.165 4.807 4.640 0.002 0.000 0.351 23 D C -2.403 173.899 176.300 0.002 0.000 1.239 23 D CA -1.854 52.148 54.000 0.004 0.000 0.771 23 D CB 0.797 41.604 40.800 0.012 0.000 1.176 23 D HN -0.080 nan 8.370 nan 0.000 0.496 24 P HA 0.094 nan 4.420 nan 0.000 0.271 24 P C -0.182 177.110 177.300 -0.013 0.000 1.216 24 P CA -0.151 62.944 63.100 -0.008 0.000 0.771 24 P CB 1.341 33.034 31.700 -0.012 0.000 0.864 25 S N 3.318 119.007 115.700 -0.019 0.000 2.508 25 S HA 0.399 4.870 4.470 0.002 0.000 0.284 25 S C -1.591 172.987 174.600 -0.038 0.000 1.192 25 S CA -1.924 56.259 58.200 -0.029 0.000 1.070 25 S CB 0.594 63.772 63.200 -0.036 0.000 1.004 25 S HN 0.166 nan 8.310 nan 0.000 0.493 26 P HA -0.044 nan 4.420 nan 0.000 0.218 26 P C 1.061 178.298 177.300 -0.104 0.000 1.148 26 P CA 1.018 64.068 63.100 -0.082 0.000 0.822 26 P CB 0.023 31.671 31.700 -0.087 0.000 0.784 27 L N -0.900 120.275 121.223 -0.080 0.000 2.465 27 L HA -0.059 4.282 4.340 0.002 0.000 0.224 27 L C 1.169 177.997 176.870 -0.071 0.000 1.145 27 L CA 1.020 55.812 54.840 -0.080 0.000 0.834 27 L CB -0.606 41.416 42.059 -0.062 0.000 0.944 27 L HN -0.031 nan 8.230 nan 0.000 0.451 28 D N -0.606 119.760 120.400 -0.057 0.000 2.349 28 D HA 0.093 4.734 4.640 0.002 0.000 0.214 28 D C 0.395 176.693 176.300 -0.003 0.000 1.063 28 D CA 0.316 54.293 54.000 -0.039 0.000 0.847 28 D CB 0.806 41.582 40.800 -0.040 0.000 0.933 28 D HN 0.021 nan 8.370 nan 0.000 0.513 29 V N 1.981 121.878 119.914 -0.028 0.000 2.432 29 V HA 0.213 4.334 4.120 0.002 0.000 0.275 29 V C 0.260 176.318 176.094 -0.059 0.000 1.043 29 V CA -0.170 62.130 62.300 -0.001 0.000 0.925 29 V CB 1.844 33.631 31.823 -0.059 0.000 0.985 29 V HN -0.092 nan 8.190 nan 0.000 0.466 30 E N 2.835 123.042 120.200 0.010 0.000 2.314 30 E HA 0.345 4.696 4.350 0.002 0.000 0.272 30 E C 0.446 177.060 176.600 0.023 0.000 0.884 30 E CA -0.780 55.642 56.400 0.035 0.000 0.753 30 E CB 2.805 32.518 29.700 0.022 0.000 1.213 30 E HN 0.480 nan 8.360 nan 0.000 0.432 31 I N 2.494 123.097 120.570 0.055 0.000 2.361 31 I HA -0.218 3.953 4.170 0.002 0.000 0.251 31 I C 1.899 177.923 176.117 -0.155 0.000 1.133 31 I CA 1.803 62.977 61.300 -0.211 0.000 1.413 31 I CB -0.120 37.406 38.000 -0.790 0.000 1.073 31 I HN 0.697 nan 8.210 nan 0.000 0.424 32 A N -0.091 122.689 122.820 -0.067 0.000 1.940 32 A HA -0.228 4.093 4.320 0.002 0.000 0.219 32 A C 1.977 179.562 177.584 0.000 0.000 1.176 32 A CA 2.134 54.162 52.037 -0.016 0.000 0.631 32 A CB -0.795 18.211 19.000 0.010 0.000 0.814 32 A HN 0.476 nan 8.150 nan 0.000 0.446 33 D N 0.004 120.396 120.400 -0.013 0.000 2.117 33 D HA -0.082 4.559 4.640 0.002 0.000 0.198 33 D C 1.897 178.191 176.300 -0.010 0.000 0.982 33 D CA 1.082 55.112 54.000 0.050 0.000 0.828 33 D CB -0.366 40.528 40.800 0.156 0.000 0.967 33 D HN 0.528 nan 8.370 nan 0.000 0.464 34 I N 1.378 121.739 120.570 -0.349 0.000 2.142 34 I HA -0.260 3.911 4.170 0.002 0.000 0.240 34 I C 2.528 178.437 176.117 -0.347 0.000 1.078 34 I CA 1.153 62.078 61.300 -0.626 0.000 1.343 34 I CB -0.267 37.332 38.000 -0.668 0.000 1.046 34 I HN -0.078 nan 8.210 nan 0.000 0.405 35 A N -0.127 122.536 122.820 -0.262 0.000 1.908 35 A HA -0.291 4.030 4.320 0.002 0.000 0.218 35 A C 2.343 179.817 177.584 -0.185 0.000 1.181 35 A CA 1.777 53.631 52.037 -0.306 0.000 0.627 35 A CB -1.051 17.948 19.000 -0.001 0.000 0.818 35 A HN 0.513 nan 8.150 nan 0.000 0.445 36 H N -0.259 118.738 119.070 -0.122 0.000 2.321 36 H HA -0.125 4.433 4.556 0.002 0.000 0.300 36 H C 2.320 177.610 175.328 -0.064 0.000 1.087 36 H CA 2.044 58.053 56.048 -0.065 0.000 1.319 36 H CB -0.479 29.271 29.762 -0.019 0.000 1.379 36 H HN 0.411 nan 8.280 nan 0.000 0.501 37 G N 0.781 109.661 108.800 0.134 0.000 2.394 37 G HA2 -0.132 3.829 3.960 0.002 0.000 0.214 37 G HA3 -0.132 3.829 3.960 0.002 0.000 0.214 37 G C 2.084 176.965 174.900 -0.032 0.000 1.176 37 G CA 0.497 45.663 45.100 0.110 0.000 0.786 37 G HN 0.356 nan 8.290 nan 0.000 0.533 38 L N 0.785 121.922 121.223 -0.143 0.000 2.191 38 L HA -0.032 4.309 4.340 0.002 0.000 0.212 38 L C 3.124 179.854 176.870 -0.234 0.000 1.103 38 L CA 0.833 55.534 54.840 -0.231 0.000 0.769 38 L CB -0.304 41.478 42.059 -0.462 0.000 0.908 38 L HN 0.317 nan 8.230 nan 0.000 0.438 39 A N -0.293 122.378 122.820 -0.248 0.000 2.235 39 A HA -0.036 4.285 4.320 0.002 0.000 0.208 39 A C 2.169 179.658 177.584 -0.159 0.000 1.172 39 A CA 0.737 52.647 52.037 -0.211 0.000 0.786 39 A CB -0.255 18.613 19.000 -0.219 0.000 0.804 39 A HN 0.381 nan 8.150 nan 0.000 0.479 40 R N -1.779 118.646 120.500 -0.125 0.000 2.453 40 R HA 0.207 4.548 4.340 0.002 0.000 0.233 40 R C -0.456 175.826 176.300 -0.030 0.000 0.895 40 R CA 0.004 56.062 56.100 -0.070 0.000 1.028 40 R CB 0.770 31.033 30.300 -0.062 0.000 1.255 40 R HN 0.242 nan 8.270 nan 0.000 0.571 41 V N 2.108 122.000 119.914 -0.036 0.000 2.488 41 V HA 0.348 4.469 4.120 0.002 0.000 0.277 41 V C 0.365 176.452 176.094 -0.011 0.000 1.046 41 V CA -0.561 61.730 62.300 -0.015 0.000 0.986 41 V CB 1.141 32.955 31.823 -0.016 0.000 0.989 41 V HN 0.215 nan 8.190 nan 0.000 0.475 42 A N 6.935 129.769 122.820 0.023 0.000 2.293 42 A HA 0.689 5.010 4.320 0.002 0.000 0.302 42 A C 0.314 177.935 177.584 0.062 0.000 1.119 42 A CA -0.680 51.398 52.037 0.068 0.000 0.823 42 A CB 0.583 19.646 19.000 0.105 0.000 1.097 42 A HN 0.788 nan 8.150 nan 0.000 0.491 43 R N -0.228 120.350 120.500 0.131 0.000 2.549 43 R HA 0.284 4.625 4.340 0.002 0.000 0.267 43 R C -0.620 175.774 176.300 0.156 0.000 1.045 43 R CA -0.283 55.823 56.100 0.010 0.000 1.115 43 R CB 0.181 30.492 30.300 0.019 0.000 1.121 43 R HN 0.953 nan 8.270 nan 0.000 0.543 44 W N -0.153 121.194 121.300 0.079 0.000 3.456 44 W HA -0.260 4.401 4.660 0.002 0.000 0.314 44 W C 0.019 176.600 176.519 0.103 0.000 1.192 44 W CA 0.425 57.825 57.345 0.091 0.000 0.654 44 W CB -1.924 27.581 29.460 0.075 0.000 2.251 44 W HN 0.755 nan 8.180 nan 0.000 1.360 45 N N -1.289 117.533 118.700 0.202 0.000 2.708 45 N HA -0.204 4.537 4.740 0.002 0.000 0.249 45 N C 1.176 176.787 175.510 0.168 0.000 1.097 45 N CA 2.968 56.114 53.050 0.160 0.000 0.710 45 N CB -1.471 37.113 38.487 0.162 0.000 1.032 45 N HN 1.225 nan 8.380 nan 0.000 0.551 46 G N -0.697 108.223 108.800 0.201 0.000 2.168 46 G HA2 -0.382 3.579 3.960 0.002 0.000 0.263 46 G HA3 -0.382 3.579 3.960 0.002 0.000 0.263 46 G C 0.114 175.115 174.900 0.169 0.000 0.977 46 G CA 0.746 45.951 45.100 0.175 0.000 0.659 46 G HN 0.563 nan 8.290 nan 0.000 0.533 47 Q N 1.577 121.501 119.800 0.206 0.000 3.207 47 Q HA 0.504 4.845 4.340 0.002 0.000 0.335 47 Q C 0.495 176.565 176.000 0.116 0.000 1.374 47 Q CA 0.632 56.527 55.803 0.153 0.000 1.023 47 Q CB -0.346 28.493 28.738 0.168 0.000 1.576 47 Q HN 0.659 nan 8.270 nan 0.000 0.515 48 T N -1.696 112.918 114.554 0.099 0.000 2.893 48 T HA 0.599 4.950 4.350 0.002 0.000 0.293 48 T C -0.202 174.523 174.700 0.042 0.000 1.027 48 T CA -1.073 61.055 62.100 0.047 0.000 0.988 48 T CB 1.301 70.234 68.868 0.108 0.000 1.043 48 T HN 0.342 nan 8.240 nan 0.000 0.461 49 R N 0.881 121.385 120.500 0.005 0.000 2.537 49 R HA 0.579 4.920 4.340 0.002 0.000 0.280 49 R C 0.692 177.023 176.300 0.052 0.000 1.058 49 R CA 0.473 56.584 56.100 0.018 0.000 1.057 49 R CB 0.342 30.640 30.300 -0.003 0.000 0.973 49 R HN 1.230 nan 8.270 nan 0.000 0.438 50 G N 1.890 110.722 108.800 0.055 0.000 2.453 50 G HA2 -0.122 3.839 3.960 0.002 0.000 0.665 50 G HA3 -0.122 3.839 3.960 0.002 0.000 0.665 50 G C -0.566 174.363 174.900 0.049 0.000 1.411 50 G CA -0.884 44.264 45.100 0.080 0.000 0.889 50 G HN 0.522 nan 8.290 nan 0.000 0.651 51 D N -0.083 120.325 120.400 0.014 0.000 2.264 51 D HA 0.059 4.701 4.640 0.002 0.000 0.208 51 D C 0.904 177.026 176.300 -0.296 0.000 0.966 51 D CA 1.433 55.346 54.000 -0.145 0.000 0.864 51 D CB 0.049 40.715 40.800 -0.224 0.000 0.933 51 D HN 0.589 nan 8.370 nan 0.000 0.499 52 H N -1.016 118.093 119.070 0.065 0.000 2.529 52 H HA 0.620 5.177 4.556 0.002 0.000 0.348 52 H C -0.048 175.339 175.328 0.097 0.000 1.152 52 H CA -0.834 55.254 56.048 0.066 0.000 1.202 52 H CB 1.460 31.255 29.762 0.055 0.000 1.562 52 H HN -0.098 nan 8.280 nan 0.000 0.515 53 A N 2.131 125.072 122.820 0.201 0.000 2.520 53 A HA 0.099 4.420 4.320 0.002 0.000 0.235 53 A C -0.530 177.193 177.584 0.232 0.000 1.065 53 A CA -0.035 52.116 52.037 0.191 0.000 0.764 53 A CB -0.302 18.778 19.000 0.134 0.000 1.002 53 A HN 0.647 nan 8.150 nan 0.000 0.502 54 F N 3.036 123.070 119.950 0.141 0.000 2.375 54 F HA 0.418 4.947 4.527 0.002 0.000 0.362 54 F C 1.059 176.938 175.800 0.132 0.000 1.129 54 F CA 0.118 58.208 58.000 0.151 0.000 1.154 54 F CB 0.579 39.697 39.000 0.197 0.000 1.205 54 F HN 0.694 nan 8.300 nan 0.000 0.513 55 T N 1.986 116.313 114.554 -0.379 0.000 2.874 55 T HA 0.266 4.617 4.350 0.002 0.000 0.281 55 T C 1.181 175.715 174.700 -0.276 0.000 0.994 55 T CA -0.737 61.223 62.100 -0.233 0.000 1.015 55 T CB 1.511 70.263 68.868 -0.195 0.000 1.028 55 T HN 0.354 nan 8.240 nan 0.000 0.523 56 V N 1.731 121.567 119.914 -0.129 0.000 2.407 56 V HA -0.129 3.992 4.120 0.002 0.000 0.248 56 V C 3.090 179.139 176.094 -0.075 0.000 1.055 56 V CA 2.231 64.496 62.300 -0.058 0.000 1.049 56 V CB -1.684 30.109 31.823 -0.051 0.000 0.662 56 V HN 1.083 nan 8.190 nan 0.000 0.455 57 A N -0.560 122.143 122.820 -0.194 0.000 1.883 57 A HA -0.351 3.971 4.320 0.002 0.000 0.217 57 A C 2.273 179.836 177.584 -0.036 0.000 1.186 57 A CA 2.366 54.278 52.037 -0.208 0.000 0.624 57 A CB -0.579 18.234 19.000 -0.311 0.000 0.822 57 A HN 0.607 nan 8.150 nan 0.000 0.444 58 Q N -1.518 118.169 119.800 -0.189 0.000 2.119 58 Q HA -0.261 4.080 4.340 0.002 0.000 0.201 58 Q C 1.981 177.916 176.000 -0.109 0.000 0.972 58 Q CA 1.906 57.578 55.803 -0.219 0.000 0.847 58 Q CB -0.272 28.168 28.738 -0.497 0.000 0.903 58 Q HN 0.871 nan 8.270 nan 0.000 0.433 59 H N -0.421 118.524 119.070 -0.208 0.000 2.319 59 H HA -0.161 4.396 4.556 0.002 0.000 0.299 59 H C 1.942 177.321 175.328 0.085 0.000 1.092 59 H CA 2.281 58.391 56.048 0.104 0.000 1.302 59 H CB -0.573 29.289 29.762 0.167 0.000 1.373 59 H HN 0.391 nan 8.280 nan 0.000 0.497 60 C N 0.109 119.435 119.300 0.044 0.000 2.413 60 C HA -0.111 4.351 4.460 0.002 0.000 0.277 60 C C 2.993 177.988 174.990 0.009 0.000 1.265 60 C CA 1.015 60.063 59.018 0.049 0.000 1.752 60 C CB -1.212 26.701 27.740 0.289 0.000 1.998 60 C HN 0.557 nan 8.230 nan 0.000 0.489 61 L N 0.190 121.443 121.223 0.050 0.000 2.046 61 L HA -0.145 4.196 4.340 0.002 0.000 0.208 61 L C 2.409 179.258 176.870 -0.034 0.000 1.077 61 L CA 1.558 56.409 54.840 0.018 0.000 0.747 61 L CB -0.450 41.640 42.059 0.052 0.000 0.896 61 L HN 0.349 nan 8.230 nan 0.000 0.432 62 I N -1.269 119.248 120.570 -0.087 0.000 2.252 62 I HA -0.230 3.941 4.170 0.002 0.000 0.245 62 I C 2.410 178.382 176.117 -0.242 0.000 1.102 62 I CA 0.775 61.938 61.300 -0.228 0.000 1.385 62 I CB -0.192 37.600 38.000 -0.345 0.000 1.064 62 I HN -0.009 nan 8.210 nan 0.000 0.414 63 V N 0.674 120.436 119.914 -0.253 0.000 2.295 63 V HA -0.281 3.840 4.120 0.002 0.000 0.246 63 V C 2.588 178.660 176.094 -0.038 0.000 1.049 63 V CA 1.977 64.165 62.300 -0.187 0.000 1.024 63 V CB -0.629 31.035 31.823 -0.266 0.000 0.648 63 V HN 0.477 nan 8.190 nan 0.000 0.447 64 E N 0.095 120.274 120.200 -0.035 0.000 2.106 64 E HA -0.190 4.162 4.350 0.002 0.000 0.192 64 E C 2.243 178.904 176.600 0.102 0.000 0.984 64 E CA 1.835 58.256 56.400 0.035 0.000 0.806 64 E CB -0.143 29.544 29.700 -0.021 0.000 0.750 64 E HN 0.613 nan 8.360 nan 0.000 0.458 65 T N 1.443 116.025 114.554 0.047 0.000 2.708 65 T HA -0.088 4.263 4.350 0.002 0.000 0.266 65 T C 2.080 176.836 174.700 0.093 0.000 1.037 65 T CA 1.326 63.469 62.100 0.072 0.000 1.146 65 T CB -0.171 68.750 68.868 0.088 0.000 0.865 65 T HN 0.165 nan 8.240 nan 0.000 0.435 66 I N 0.382 120.997 120.570 0.074 0.000 2.226 66 I HA -0.132 4.039 4.170 0.002 0.000 0.245 66 I C 2.124 178.306 176.117 0.108 0.000 1.100 66 I CA 1.260 62.618 61.300 0.098 0.000 1.374 66 I CB -0.397 37.644 38.000 0.068 0.000 1.057 66 I HN 0.155 nan 8.210 nan 0.000 0.413 67 F N 1.286 121.229 119.950 -0.011 0.000 2.091 67 F HA -0.325 4.203 4.527 0.002 0.000 0.299 67 F C 2.585 178.382 175.800 -0.004 0.000 1.103 67 F CA 1.650 59.644 58.000 -0.010 0.000 1.228 67 F CB -0.560 38.425 39.000 -0.025 0.000 0.984 67 F HN 0.101 nan 8.300 nan 0.000 0.477 68 C N 0.884 120.187 119.300 0.005 0.000 2.425 68 C HA -0.123 4.338 4.460 0.002 0.000 0.277 68 C C 2.865 177.782 174.990 -0.121 0.000 1.280 68 C CA 0.738 59.700 59.018 -0.094 0.000 1.744 68 C CB -1.157 26.598 27.740 0.024 0.000 1.989 68 C HN 0.414 nan 8.230 nan 0.000 0.491 69 R N 0.444 120.913 120.500 -0.052 0.000 2.075 69 R HA 0.006 4.347 4.340 0.002 0.000 0.232 69 R C 2.095 178.351 176.300 -0.073 0.000 1.126 69 R CA 1.340 57.418 56.100 -0.036 0.000 0.963 69 R CB -0.576 29.737 30.300 0.021 0.000 0.858 69 R HN 0.586 nan 8.270 nan 0.000 0.435 70 M N -1.007 118.532 119.600 -0.102 0.000 2.254 70 M HA -0.085 4.396 4.480 0.002 0.000 0.265 70 M C 0.638 176.821 176.300 -0.195 0.000 1.066 70 M CA 0.955 56.185 55.300 -0.116 0.000 1.123 70 M CB 0.276 32.826 32.600 -0.083 0.000 1.388 70 M HN -0.040 nan 8.290 nan 0.000 0.425 71 C N 0.933 120.032 119.300 -0.335 0.000 3.169 71 C HA 0.289 4.750 4.460 0.002 0.000 0.232 71 C C -1.323 173.500 174.990 -0.279 0.000 1.316 71 C CA -1.205 57.586 59.018 -0.378 0.000 1.545 71 C CB -0.503 26.795 27.740 -0.738 0.000 1.785 71 C HN 0.277 nan 8.230 nan 0.000 0.454 72 P HA -0.048 nan 4.420 nan 0.000 0.221 72 P C 1.427 178.676 177.300 -0.085 0.000 1.145 72 P CA 1.408 64.444 63.100 -0.107 0.000 0.795 72 P CB 0.163 31.820 31.700 -0.072 0.000 0.775 73 G N -0.724 108.024 108.800 -0.087 0.000 3.141 73 G HA2 0.285 4.246 3.960 0.002 0.000 0.218 73 G HA3 0.285 4.246 3.960 0.002 0.000 0.218 73 G C 0.552 175.424 174.900 -0.047 0.000 1.170 73 G CA 0.137 45.203 45.100 -0.057 0.000 0.769 73 G HN 0.415 nan 8.290 nan 0.000 0.546 74 A N 1.097 123.871 122.820 -0.076 0.000 2.531 74 A HA 0.475 4.796 4.320 0.002 0.000 0.236 74 A C 1.139 178.744 177.584 0.035 0.000 1.062 74 A CA 0.611 52.645 52.037 -0.005 0.000 0.760 74 A CB -0.039 18.963 19.000 0.004 0.000 0.995 74 A HN 0.573 nan 8.150 nan 0.000 0.501 75 T N 0.417 115.007 114.554 0.060 0.000 2.849 75 T HA 0.453 4.804 4.350 0.002 0.000 0.284 75 T C -1.937 172.783 174.700 0.033 0.000 1.004 75 T CA -1.373 60.746 62.100 0.032 0.000 1.021 75 T CB 0.853 69.736 68.868 0.024 0.000 1.013 75 T HN 0.327 nan 8.240 nan 0.000 0.527 76 P HA -0.054 nan 4.420 nan 0.000 0.216 76 P C 0.953 178.221 177.300 -0.053 0.000 1.150 76 P CA 0.927 64.005 63.100 -0.036 0.000 0.837 76 P CB -0.010 31.654 31.700 -0.060 0.000 0.786 77 D N -0.477 119.897 120.400 -0.043 0.000 2.123 77 D HA -0.160 4.482 4.640 0.002 0.000 0.196 77 D C 1.879 178.142 176.300 -0.062 0.000 0.992 77 D CA 1.132 55.096 54.000 -0.060 0.000 0.833 77 D CB -0.489 40.288 40.800 -0.039 0.000 0.954 77 D HN 0.332 nan 8.370 nan 0.000 0.455 78 E N -0.153 120.046 120.200 -0.002 0.000 2.072 78 E HA -0.108 4.243 4.350 0.002 0.000 0.191 78 E C 2.232 178.786 176.600 -0.076 0.000 0.985 78 E CA 0.653 57.062 56.400 0.015 0.000 0.801 78 E CB -0.093 29.728 29.700 0.201 0.000 0.750 78 E HN 0.278 nan 8.360 nan 0.000 0.452 79 M N 0.431 120.057 119.600 0.043 0.000 2.106 79 M HA -0.257 4.224 4.480 0.002 0.000 0.259 79 M C 2.452 178.671 176.300 -0.136 0.000 1.068 79 M CA 1.517 56.817 55.300 -0.000 0.000 1.100 79 M CB -0.180 32.438 32.600 0.030 0.000 1.351 79 M HN 0.004 nan 8.290 nan 0.000 0.404 80 Q N 0.355 120.068 119.800 -0.145 0.000 2.119 80 Q HA -0.045 4.296 4.340 0.002 0.000 0.201 80 Q C 1.857 177.766 176.000 -0.152 0.000 0.972 80 Q CA 1.651 57.352 55.803 -0.171 0.000 0.847 80 Q CB -0.136 28.479 28.738 -0.204 0.000 0.903 80 Q HN 0.491 nan 8.270 nan 0.000 0.433 81 M N -1.003 118.487 119.600 -0.183 0.000 2.213 81 M HA -0.124 4.357 4.480 0.002 0.000 0.263 81 M C 2.033 178.263 176.300 -0.116 0.000 1.062 81 M CA 1.302 56.508 55.300 -0.157 0.000 1.105 81 M CB -0.249 32.252 32.600 -0.165 0.000 1.385 81 M HN 0.319 nan 8.290 nan 0.000 0.417 82 A N 0.355 122.991 122.820 -0.306 0.000 1.873 82 A HA -0.159 4.162 4.320 0.002 0.000 0.215 82 A C 2.056 179.571 177.584 -0.116 0.000 1.186 82 A CA 1.314 53.135 52.037 -0.360 0.000 0.616 82 A CB -0.791 17.754 19.000 -0.759 0.000 0.823 82 A HN 0.424 nan 8.150 nan 0.000 0.442 83 L N -0.358 120.806 121.223 -0.098 0.000 2.046 83 L HA -0.035 4.307 4.340 0.002 0.000 0.208 83 L C 1.885 178.813 176.870 0.097 0.000 1.077 83 L CA 1.653 56.474 54.840 -0.032 0.000 0.747 83 L CB -0.270 41.708 42.059 -0.135 0.000 0.896 83 L HN 0.389 nan 8.230 nan 0.000 0.432 84 L N -1.478 119.802 121.223 0.096 0.000 2.592 84 L HA -0.015 4.326 4.340 0.002 0.000 0.227 84 L C 2.048 179.049 176.870 0.218 0.000 1.127 84 L CA 0.124 55.073 54.840 0.182 0.000 0.884 84 L CB -0.654 41.504 42.059 0.165 0.000 1.065 84 L HN 0.369 nan 8.230 nan 0.000 0.457 85 H N 0.958 120.095 119.070 0.113 0.000 2.352 85 H HA -0.183 4.374 4.556 0.002 0.000 0.299 85 H C 1.264 176.665 175.328 0.122 0.000 1.097 85 H CA 1.857 57.977 56.048 0.119 0.000 1.311 85 H CB 0.238 30.039 29.762 0.064 0.000 1.377 85 H HN 0.190 nan 8.280 nan 0.000 0.504 86 D N -0.263 120.176 120.400 0.066 0.000 2.328 86 D HA 0.154 4.795 4.640 0.002 0.000 0.221 86 D C 1.848 178.167 176.300 0.032 0.000 1.072 86 D CA 0.689 54.695 54.000 0.011 0.000 0.850 86 D CB -0.092 40.785 40.800 0.128 0.000 0.922 86 D HN 0.539 nan 8.370 nan 0.000 0.516 87 A N 1.771 124.631 122.820 0.067 0.000 1.917 87 A HA -0.150 4.172 4.320 0.002 0.000 0.219 87 A C -0.228 177.441 177.584 0.142 0.000 1.182 87 A CA 1.203 53.282 52.037 0.069 0.000 0.633 87 A CB -1.373 17.686 19.000 0.097 0.000 0.819 87 A HN 0.175 nan 8.150 nan 0.000 0.448 88 P HA -0.157 nan 4.420 nan 0.000 0.220 88 P C 0.867 178.226 177.300 0.100 0.000 1.144 88 P CA 1.246 64.421 63.100 0.125 0.000 0.800 88 P CB -0.144 31.555 31.700 -0.002 0.000 0.772 89 E N -1.305 118.939 120.200 0.073 0.000 2.333 89 E HA -0.213 4.138 4.350 0.002 0.000 0.198 89 E C 1.652 178.302 176.600 0.084 0.000 1.007 89 E CA 0.735 57.163 56.400 0.047 0.000 0.845 89 E CB -0.606 29.108 29.700 0.024 0.000 0.766 89 E HN 0.581 nan 8.360 nan 0.000 0.507 90 Y N -1.598 118.672 120.300 -0.049 0.000 2.574 90 Y HA -0.040 4.512 4.550 0.002 0.000 0.294 90 Y C 1.611 177.496 175.900 -0.025 0.000 1.142 90 Y CA 0.341 58.415 58.100 -0.042 0.000 1.314 90 Y CB 0.167 38.598 38.460 -0.048 0.000 0.991 90 Y HN -0.187 nan 8.280 nan 0.000 0.555 91 V N -0.234 119.488 119.914 -0.319 0.000 3.371 91 V HA 0.050 4.171 4.120 0.002 0.000 0.246 91 V C 1.678 177.669 176.094 -0.170 0.000 1.303 91 V CA 0.522 62.607 62.300 -0.358 0.000 1.156 91 V CB 0.693 32.219 31.823 -0.495 0.000 0.929 91 V HN 0.467 nan 8.190 nan 0.000 0.459 92 I N 0.071 120.570 120.570 -0.118 0.000 3.427 92 I HA 0.473 4.644 4.170 0.002 0.000 0.288 92 I C 1.079 177.187 176.117 -0.015 0.000 1.249 92 I CA 1.195 62.437 61.300 -0.097 0.000 1.421 92 I CB 0.366 38.256 38.000 -0.183 0.000 1.086 92 I HN 0.452 nan 8.210 nan 0.000 0.448 93 G N 1.128 109.924 108.800 -0.006 0.000 2.757 93 G HA2 -0.267 3.694 3.960 0.002 0.000 0.638 93 G HA3 -0.267 3.694 3.960 0.002 0.000 0.638 93 G C -0.959 173.962 174.900 0.036 0.000 1.344 93 G CA -0.172 44.938 45.100 0.017 0.000 0.855 93 G HN 0.384 nan 8.290 nan 0.000 0.537 94 D N -0.364 120.048 120.400 0.021 0.000 2.217 94 D HA 0.699 5.340 4.640 0.002 0.000 0.243 94 D C 0.546 176.853 176.300 0.012 0.000 1.054 94 D CA -0.430 53.574 54.000 0.006 0.000 0.838 94 D CB 0.713 41.496 40.800 -0.029 0.000 1.162 94 D HN 0.513 nan 8.370 nan 0.000 0.472 95 M N 3.667 123.280 119.600 0.021 0.000 2.464 95 M HA 0.384 4.865 4.480 0.002 0.000 0.308 95 M C -0.246 176.069 176.300 0.025 0.000 1.127 95 M CA -1.146 54.175 55.300 0.035 0.000 0.913 95 M CB 2.073 34.691 32.600 0.031 0.000 1.689 95 M HN 0.424 nan 8.290 nan 0.000 0.445 96 I N -0.529 120.096 120.570 0.091 0.000 2.882 96 I HA 0.195 4.366 4.170 0.002 0.000 0.286 96 I C 1.275 177.399 176.117 0.012 0.000 1.139 96 I CA -0.372 60.928 61.300 0.001 0.000 1.379 96 I CB 0.845 38.884 38.000 0.065 0.000 1.410 96 I HN 0.900 nan 8.210 nan 0.000 0.594 97 S N 2.597 118.272 115.700 -0.042 0.000 2.374 97 S HA -0.102 4.370 4.470 0.002 0.000 0.227 97 S C -0.518 174.039 174.600 -0.071 0.000 1.037 97 S CA 1.322 59.517 58.200 -0.009 0.000 1.024 97 S CB -2.259 60.983 63.200 0.071 0.000 0.861 97 S HN 0.767 nan 8.310 nan 0.000 0.456 98 P HA -0.057 nan 4.420 nan 0.000 0.217 98 P C 0.802 177.892 177.300 -0.350 0.000 1.148 98 P CA 1.030 63.923 63.100 -0.344 0.000 0.828 98 P CB -0.296 31.064 31.700 -0.567 0.000 0.783 99 F N -0.889 119.017 119.950 -0.073 0.000 2.811 99 F HA 0.011 4.539 4.527 0.002 0.000 0.301 99 F C 1.714 177.441 175.800 -0.122 0.000 1.151 99 F CA 0.256 58.195 58.000 -0.102 0.000 1.412 99 F CB -0.133 38.790 39.000 -0.129 0.000 1.113 99 F HN -0.207 nan 8.300 nan 0.000 0.579 100 K N -0.270 120.157 120.400 0.045 0.000 2.418 100 K HA 0.031 4.352 4.320 0.002 0.000 0.195 100 K C 1.807 178.419 176.600 0.020 0.000 1.035 100 K CA 0.854 57.155 56.287 0.024 0.000 1.003 100 K CB -0.833 31.698 32.500 0.052 0.000 0.793 100 K HN 0.235 nan 8.250 nan 0.000 0.494 101 S N -0.640 115.064 115.700 0.007 0.000 2.528 101 S HA 0.024 4.495 4.470 0.002 0.000 0.219 101 S C 1.862 176.470 174.600 0.013 0.000 0.985 101 S CA 0.111 58.314 58.200 0.004 0.000 0.914 101 S CB -0.159 63.032 63.200 -0.015 0.000 0.776 101 S HN -0.040 nan 8.310 nan 0.000 0.526 102 V N 2.128 122.065 119.914 0.037 0.000 2.685 102 V HA 0.120 4.241 4.120 0.002 0.000 0.244 102 V C 1.517 177.620 176.094 0.015 0.000 1.054 102 V CA 0.700 63.040 62.300 0.066 0.000 1.076 102 V CB -0.304 31.652 31.823 0.221 0.000 0.725 102 V HN 0.619 nan 8.190 nan 0.000 0.467 103 V N 0.076 119.967 119.914 -0.039 0.000 3.096 103 V HA 0.631 4.752 4.120 0.002 0.000 0.306 103 V C 0.724 176.805 176.094 -0.022 0.000 1.088 103 V CA 0.016 62.249 62.300 -0.112 0.000 1.129 103 V CB 0.144 31.767 31.823 -0.333 0.000 1.014 103 V HN 0.222 nan 8.190 nan 0.000 0.486 104 G N 1.367 110.171 108.800 0.007 0.000 2.535 104 G HA2 0.499 4.461 3.960 0.002 0.000 0.303 104 G HA3 0.499 4.461 3.960 0.002 0.000 0.303 104 G C 0.885 175.831 174.900 0.076 0.000 1.237 104 G CA -0.427 44.696 45.100 0.038 0.000 0.986 104 G HN 1.332 nan 8.290 nan 0.000 0.494 105 G N -0.606 108.229 108.800 0.058 0.000 2.448 105 G HA2 0.039 4.000 3.960 0.002 0.000 0.219 105 G HA3 0.039 4.000 3.960 0.002 0.000 0.219 105 G C 1.697 176.638 174.900 0.069 0.000 1.127 105 G CA 1.427 46.563 45.100 0.060 0.000 0.766 105 G HN 0.920 nan 8.290 nan 0.000 0.552 106 G N -0.040 108.802 108.800 0.069 0.000 2.440 106 G HA2 -0.302 3.659 3.960 0.002 0.000 0.218 106 G HA3 -0.302 3.659 3.960 0.002 0.000 0.218 106 G C 1.591 176.542 174.900 0.085 0.000 1.154 106 G CA 1.092 46.228 45.100 0.061 0.000 0.767 106 G HN 0.450 nan 8.290 nan 0.000 0.552 107 Y N 1.429 121.724 120.300 -0.008 0.000 2.200 107 Y HA -0.017 4.535 4.550 0.002 0.000 0.290 107 Y C 2.845 178.742 175.900 -0.005 0.000 1.137 107 Y CA 1.975 60.069 58.100 -0.009 0.000 1.163 107 Y CB 0.019 38.474 38.460 -0.008 0.000 0.988 107 Y HN 0.115 nan 8.280 nan 0.000 0.518 108 K N -0.987 119.518 120.400 0.174 0.000 2.097 108 K HA -0.123 4.198 4.320 0.002 0.000 0.205 108 K C 1.960 178.560 176.600 -0.000 0.000 1.050 108 K CA 1.686 58.029 56.287 0.094 0.000 0.938 108 K CB -0.361 32.204 32.500 0.107 0.000 0.718 108 K HN 0.261 nan 8.250 nan 0.000 0.442 109 T N 1.325 115.877 114.554 -0.002 0.000 2.720 109 T HA -0.112 4.239 4.350 0.002 0.000 0.268 109 T C 2.059 176.729 174.700 -0.049 0.000 1.037 109 T CA 1.191 63.280 62.100 -0.018 0.000 1.144 109 T CB -0.170 68.694 68.868 -0.007 0.000 0.864 109 T HN -0.045 nan 8.240 nan 0.000 0.444 110 V N 1.339 121.195 119.914 -0.097 0.000 2.307 110 V HA -0.166 3.956 4.120 0.002 0.000 0.245 110 V C 2.495 178.494 176.094 -0.159 0.000 1.045 110 V CA 1.644 63.860 62.300 -0.140 0.000 1.024 110 V CB -0.594 31.102 31.823 -0.211 0.000 0.651 110 V HN 0.532 nan 8.190 nan 0.000 0.449 111 E N 0.002 120.070 120.200 -0.221 0.000 2.086 111 E HA -0.272 4.079 4.350 0.002 0.000 0.200 111 E C 2.296 178.853 176.600 -0.072 0.000 1.012 111 E CA 1.435 57.733 56.400 -0.169 0.000 0.812 111 E CB -0.133 29.485 29.700 -0.137 0.000 0.743 111 E HN 0.428 nan 8.360 nan 0.000 0.453 112 K N 0.553 120.934 120.400 -0.032 0.000 2.097 112 K HA -0.064 4.257 4.320 0.002 0.000 0.205 112 K C 2.032 178.689 176.600 0.096 0.000 1.050 112 K CA 0.943 57.256 56.287 0.042 0.000 0.938 112 K CB -0.346 32.157 32.500 0.005 0.000 0.718 112 K HN 0.098 nan 8.250 nan 0.000 0.442 113 R N 0.524 121.042 120.500 0.031 0.000 2.092 113 R HA 0.032 4.374 4.340 0.002 0.000 0.231 113 R C 2.453 178.744 176.300 -0.014 0.000 1.119 113 R CA 0.872 56.984 56.100 0.020 0.000 0.970 113 R CB -0.374 29.924 30.300 -0.004 0.000 0.864 113 R HN 0.098 nan 8.270 nan 0.000 0.440 114 L N 0.349 121.552 121.223 -0.033 0.000 2.093 114 L HA -0.160 4.181 4.340 0.002 0.000 0.208 114 L C 2.568 179.417 176.870 -0.035 0.000 1.085 114 L CA 1.254 56.078 54.840 -0.026 0.000 0.755 114 L CB -0.392 41.644 42.059 -0.037 0.000 0.904 114 L HN 0.275 nan 8.230 nan 0.000 0.435 115 E N 0.541 120.693 120.200 -0.080 0.000 2.058 115 E HA -0.275 4.076 4.350 0.002 0.000 0.194 115 E C 2.219 178.617 176.600 -0.337 0.000 0.997 115 E CA 1.389 57.663 56.400 -0.211 0.000 0.801 115 E CB -0.029 29.555 29.700 -0.193 0.000 0.746 115 E HN 0.446 nan 8.360 nan 0.000 0.450 116 A N 1.133 123.779 122.820 -0.290 0.000 1.902 116 A HA -0.114 4.207 4.320 0.002 0.000 0.217 116 A C 2.413 179.921 177.584 -0.126 0.000 1.181 116 A CA 1.912 53.751 52.037 -0.330 0.000 0.623 116 A CB -0.859 17.967 19.000 -0.291 0.000 0.818 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 A N -0.575 122.204 122.820 -0.068 0.000 1.877 117 A HA -0.014 4.307 4.320 0.002 0.000 0.216 117 A C 2.252 179.830 177.584 -0.009 0.000 1.186 117 A CA 1.870 53.889 52.037 -0.031 0.000 0.620 117 A CB -0.975 18.020 19.000 -0.008 0.000 0.822 117 A HN 0.395 nan 8.150 nan 0.000 0.443 118 V N -0.321 119.624 119.914 0.053 0.000 2.295 118 V HA -0.290 3.831 4.120 0.002 0.000 0.246 118 V C 2.331 178.581 176.094 0.260 0.000 1.049 118 V CA 2.212 64.607 62.300 0.158 0.000 1.024 118 V CB -1.191 30.781 31.823 0.249 0.000 0.648 118 V HN 0.705 nan 8.190 nan 0.000 0.447 119 H N -0.559 118.551 119.070 0.065 0.000 2.321 119 H HA -0.127 4.430 4.556 0.002 0.000 0.300 119 H C 2.378 177.720 175.328 0.023 0.000 1.087 119 H CA 1.592 57.687 56.048 0.078 0.000 1.319 119 H CB -0.041 29.720 29.762 -0.001 0.000 1.379 119 H HN 0.294 nan 8.280 nan 0.000 0.501 120 L N 0.384 121.658 121.223 0.084 0.000 2.083 120 L HA -0.197 4.144 4.340 0.002 0.000 0.209 120 L C 2.742 179.563 176.870 -0.080 0.000 1.083 120 L CA 0.924 55.762 54.840 -0.003 0.000 0.752 120 L CB -0.258 41.782 42.059 -0.032 0.000 0.899 120 L HN 0.146 nan 8.230 nan 0.000 0.433 121 R N 0.826 121.208 120.500 -0.198 0.000 2.103 121 R HA -0.195 4.147 4.340 0.002 0.000 0.242 121 R C 1.384 177.377 176.300 -0.512 0.000 1.142 121 R CA 1.884 57.712 56.100 -0.453 0.000 0.960 121 R CB -0.553 29.275 30.300 -0.787 0.000 0.858 121 R HN 0.252 nan 8.270 nan 0.000 0.439 122 F N -0.262 119.725 119.950 0.063 0.000 2.645 122 F HA 0.394 4.922 4.527 0.002 0.000 0.300 122 F C 1.337 177.148 175.800 0.019 0.000 1.115 122 F CA 0.032 58.073 58.000 0.067 0.000 1.355 122 F CB 0.318 39.393 39.000 0.126 0.000 1.026 122 F HN 0.286 nan 8.300 nan 0.000 0.536 123 G N 1.092 109.945 108.800 0.089 0.000 2.198 123 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 123 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 123 G C -0.027 174.900 174.900 0.044 0.000 1.025 123 G CA 0.001 45.132 45.100 0.053 0.000 0.769 123 G HN 0.348 nan 8.290 nan 0.000 0.507 124 L N -0.117 121.134 121.223 0.047 0.000 2.358 124 L HA 0.544 4.885 4.340 0.002 0.000 0.268 124 L C -1.738 175.151 176.870 0.032 0.000 1.032 124 L CA -2.684 52.150 54.840 -0.011 0.000 0.805 124 L CB 1.209 43.177 42.059 -0.151 0.000 1.253 124 L HN -0.154 nan 8.230 nan 0.000 0.452 125 P HA 0.023 nan 4.420 nan 0.000 0.265 125 P C -2.119 175.273 177.300 0.153 0.000 1.193 125 P CA -0.935 62.216 63.100 0.086 0.000 0.765 125 P CB -0.019 31.738 31.700 0.095 0.000 0.823 126 P HA -0.159 nan 4.420 nan 0.000 0.216 126 P C -0.212 176.806 177.300 -0.472 0.000 1.150 126 P CA 1.742 64.731 63.100 -0.185 0.000 0.843 126 P CB -0.091 31.461 31.700 -0.248 0.000 0.787 127 H N -2.303 116.847 119.070 0.134 0.000 2.717 127 H HA 0.607 5.164 4.556 0.002 0.000 0.366 127 H C -0.269 175.173 175.328 0.190 0.000 1.132 127 H CA -1.093 55.013 56.048 0.098 0.000 1.180 127 H CB 1.272 31.055 29.762 0.035 0.000 1.678 127 H HN -0.047 nan 8.280 nan 0.000 0.537 128 A N 1.840 124.868 122.820 0.347 0.000 2.520 128 A HA 0.279 4.600 4.320 0.002 0.000 0.235 128 A C 0.614 178.303 177.584 0.175 0.000 1.065 128 A CA 0.019 52.198 52.037 0.238 0.000 0.764 128 A CB -0.181 18.947 19.000 0.213 0.000 1.002 128 A HN 0.822 nan 8.150 nan 0.000 0.502 129 S N 1.600 117.376 115.700 0.127 0.000 2.576 129 S HA 0.078 4.549 4.470 0.002 0.000 0.272 129 S C 1.276 175.928 174.600 0.087 0.000 1.352 129 S CA 0.401 58.659 58.200 0.098 0.000 1.021 129 S CB 0.501 63.748 63.200 0.079 0.000 0.887 129 S HN 0.873 nan 8.310 nan 0.000 0.542 130 R N 0.759 121.301 120.500 0.069 0.000 2.096 130 R HA -0.191 4.150 4.340 0.002 0.000 0.240 130 R C 2.235 178.571 176.300 0.060 0.000 1.139 130 R CA 1.865 58.000 56.100 0.059 0.000 0.952 130 R CB -0.474 29.853 30.300 0.045 0.000 0.854 130 R HN 0.899 nan 8.270 nan 0.000 0.436 131 E N 0.721 120.956 120.200 0.059 0.000 2.077 131 E HA -0.205 4.147 4.350 0.002 0.000 0.193 131 E C 1.984 178.630 176.600 0.077 0.000 0.989 131 E CA 1.246 57.683 56.400 0.061 0.000 0.800 131 E CB -0.198 29.535 29.700 0.055 0.000 0.746 131 E HN 0.345 nan 8.360 nan 0.000 0.452 132 L N 1.690 122.964 121.223 0.085 0.000 2.056 132 L HA -0.118 4.223 4.340 0.002 0.000 0.207 132 L C 2.543 179.456 176.870 0.073 0.000 1.078 132 L CA 2.071 56.973 54.840 0.103 0.000 0.749 132 L CB -0.625 41.489 42.059 0.093 0.000 0.901 132 L HN 0.014 nan 8.230 nan 0.000 0.433 133 K N -0.567 119.869 120.400 0.061 0.000 2.074 133 K HA -0.234 4.087 4.320 0.002 0.000 0.209 133 K C 1.774 178.386 176.600 0.020 0.000 1.048 133 K CA 1.995 58.302 56.287 0.033 0.000 0.926 133 K CB -0.183 32.358 32.500 0.068 0.000 0.713 133 K HN 0.405 nan 8.250 nan 0.000 0.444 134 D N 0.035 120.465 120.400 0.050 0.000 2.123 134 D HA -0.145 4.496 4.640 0.002 0.000 0.196 134 D C 2.036 178.378 176.300 0.070 0.000 0.992 134 D CA 1.183 55.216 54.000 0.055 0.000 0.833 134 D CB -0.060 40.774 40.800 0.057 0.000 0.954 134 D HN 0.277 nan 8.370 nan 0.000 0.455 135 R N 0.077 120.641 120.500 0.107 0.000 2.092 135 R HA 0.035 4.376 4.340 0.002 0.000 0.231 135 R C 2.580 179.015 176.300 0.225 0.000 1.119 135 R CA 0.534 56.741 56.100 0.178 0.000 0.970 135 R CB -0.187 30.268 30.300 0.257 0.000 0.864 135 R HN 0.242 nan 8.270 nan 0.000 0.440 136 I N 0.954 121.587 120.570 0.105 0.000 2.252 136 I HA -0.274 3.897 4.170 0.002 0.000 0.245 136 I C 2.595 178.669 176.117 -0.072 0.000 1.102 136 I CA 1.232 62.491 61.300 -0.069 0.000 1.385 136 I CB -0.224 37.587 38.000 -0.313 0.000 1.064 136 I HN 0.125 nan 8.210 nan 0.000 0.414 137 K N 1.429 121.787 120.400 -0.070 0.000 2.097 137 K HA -0.204 4.118 4.320 0.002 0.000 0.206 137 K C 2.106 178.741 176.600 0.058 0.000 1.049 137 K CA 1.414 57.691 56.287 -0.018 0.000 0.933 137 K CB 0.063 32.572 32.500 0.016 0.000 0.717 137 K HN 0.194 nan 8.250 nan 0.000 0.442 138 K N -0.065 120.381 120.400 0.077 0.000 2.063 138 K HA -0.149 4.172 4.320 0.002 0.000 0.208 138 K C 2.141 178.803 176.600 0.104 0.000 1.048 138 K CA 1.381 57.724 56.287 0.093 0.000 0.928 138 K CB -0.162 32.389 32.500 0.085 0.000 0.713 138 K HN 0.202 nan 8.250 nan 0.000 0.442 139 A N 1.675 124.567 122.820 0.120 0.000 1.898 139 A HA -0.225 4.096 4.320 0.002 0.000 0.216 139 A C 1.998 179.630 177.584 0.080 0.000 1.181 139 A CA 1.759 53.868 52.037 0.121 0.000 0.620 139 A CB -0.527 18.588 19.000 0.192 0.000 0.819 139 A HN 0.361 nan 8.150 nan 0.000 0.442 140 D N -0.768 119.672 120.400 0.067 0.000 2.123 140 D HA -0.135 4.506 4.640 0.002 0.000 0.196 140 D C 1.668 178.057 176.300 0.148 0.000 0.992 140 D CA 1.862 55.925 54.000 0.105 0.000 0.833 140 D CB 0.046 40.925 40.800 0.133 0.000 0.954 140 D HN 0.380 nan 8.370 nan 0.000 0.455 141 T N 0.086 114.723 114.554 0.139 0.000 2.821 141 T HA -0.069 4.283 4.350 0.002 0.000 0.267 141 T C 2.134 176.920 174.700 0.143 0.000 1.046 141 T CA 0.569 62.770 62.100 0.168 0.000 1.139 141 T CB -0.049 68.948 68.868 0.215 0.000 0.871 141 T HN 0.010 nan 8.240 nan 0.000 0.454 142 V N 1.767 121.763 119.914 0.137 0.000 2.358 142 V HA -0.142 3.979 4.120 0.002 0.000 0.246 142 V C 2.914 179.159 176.094 0.251 0.000 1.047 142 V CA 1.624 64.021 62.300 0.162 0.000 1.035 142 V CB -1.217 30.719 31.823 0.188 0.000 0.658 142 V HN 0.514 nan 8.190 nan 0.000 0.452 143 A N 0.200 123.125 122.820 0.174 0.000 1.883 143 A HA -0.189 4.132 4.320 0.002 0.000 0.217 143 A C 2.449 180.140 177.584 0.179 0.000 1.186 143 A CA 2.327 54.450 52.037 0.144 0.000 0.624 143 A CB -0.906 18.111 19.000 0.028 0.000 0.822 143 A HN 0.586 nan 8.150 nan 0.000 0.444 144 A N -1.218 121.649 122.820 0.077 0.000 1.908 144 A HA -0.093 4.228 4.320 0.002 0.000 0.218 144 A C 2.076 179.385 177.584 -0.457 0.000 1.181 144 A CA 1.673 53.592 52.037 -0.196 0.000 0.627 144 A CB -0.767 17.863 19.000 -0.617 0.000 0.818 144 A HN 0.764 nan 8.150 nan 0.000 0.445 145 F N -0.376 119.311 119.950 -0.439 0.000 2.095 145 F HA -0.192 4.336 4.527 0.002 0.000 0.298 145 F C 1.884 177.482 175.800 -0.337 0.000 1.104 145 F CA 2.000 59.799 58.000 -0.335 0.000 1.232 145 F CB -0.316 38.506 39.000 -0.298 0.000 0.987 145 F HN 0.207 nan 8.300 nan 0.000 0.475 146 F N 1.080 121.130 119.950 0.167 0.000 2.186 146 F HA -0.101 4.427 4.527 0.002 0.000 0.299 146 F C 2.373 178.073 175.800 -0.167 0.000 1.090 146 F CA 1.664 59.716 58.000 0.086 0.000 1.307 146 F CB -0.979 38.229 39.000 0.347 0.000 1.019 146 F HN 0.043 nan 8.300 nan 0.000 0.489 147 E N 0.123 120.277 120.200 -0.076 0.000 2.072 147 E HA -0.176 4.176 4.350 0.002 0.000 0.191 147 E C 2.436 178.577 176.600 -0.765 0.000 0.985 147 E CA 1.019 57.188 56.400 -0.385 0.000 0.801 147 E CB -0.375 29.198 29.700 -0.211 0.000 0.750 147 E HN 0.349 nan 8.360 nan 0.000 0.452 148 A N 1.202 123.451 122.820 -0.951 0.000 1.883 148 A HA -0.230 4.091 4.320 0.002 0.000 0.217 148 A C 2.480 179.626 177.584 -0.729 0.000 1.186 148 A CA 2.395 53.612 52.037 -1.367 0.000 0.624 148 A CB -1.097 17.033 19.000 -1.450 0.000 0.822 148 A HN 0.418 nan 8.150 nan 0.000 0.444 149 T N -2.930 111.297 114.554 -0.545 0.000 2.894 149 T HA -0.014 4.337 4.350 0.002 0.000 0.258 149 T C 1.593 176.175 174.700 -0.196 0.000 1.043 149 T CA 1.175 63.082 62.100 -0.322 0.000 1.141 149 T CB -0.197 68.420 68.868 -0.419 0.000 0.873 149 T HN 0.388 nan 8.240 nan 0.000 0.449 150 E N 1.139 121.231 120.200 -0.179 0.000 2.158 150 E HA 0.174 4.526 4.350 0.002 0.000 0.191 150 E C 2.142 178.655 176.600 -0.144 0.000 0.982 150 E CA 0.692 57.031 56.400 -0.100 0.000 0.823 150 E CB 0.020 29.706 29.700 -0.024 0.000 0.766 150 E HN 0.542 nan 8.360 nan 0.000 0.468 151 L N -1.117 119.945 121.223 -0.269 0.000 2.624 151 L HA 0.296 4.637 4.340 0.002 0.000 0.222 151 L C 1.814 178.518 176.870 -0.277 0.000 1.046 151 L CA 0.568 55.248 54.840 -0.267 0.000 0.872 151 L CB 0.104 41.935 42.059 -0.380 0.000 1.190 151 L HN -0.116 nan 8.230 nan 0.000 0.487 152 A N -0.094 122.460 122.820 -0.443 0.000 2.423 152 A HA 0.480 4.801 4.320 0.002 0.000 0.246 152 A C 1.489 179.076 177.584 0.005 0.000 1.278 152 A CA 0.535 52.367 52.037 -0.342 0.000 0.903 152 A CB -0.262 18.195 19.000 -0.906 0.000 0.997 152 A HN 0.490 nan 8.150 nan 0.000 0.510 153 G N -1.204 107.596 108.800 -0.001 0.000 2.143 153 G HA2 -0.277 3.684 3.960 0.002 0.000 0.249 153 G HA3 -0.277 3.684 3.960 0.002 0.000 0.249 153 G C 0.040 175.008 174.900 0.114 0.000 0.981 153 G CA 0.130 45.259 45.100 0.048 0.000 0.665 153 G HN 0.409 nan 8.290 nan 0.000 0.528 154 F N 2.171 122.037 119.950 -0.140 0.000 2.429 154 F HA 0.471 5.000 4.527 0.002 0.000 0.348 154 F C 1.574 177.315 175.800 -0.100 0.000 1.109 154 F CA -0.171 57.782 58.000 -0.079 0.000 1.232 154 F CB 1.059 40.021 39.000 -0.062 0.000 1.157 154 F HN 0.266 nan 8.300 nan 0.000 0.564 155 S N 0.222 115.974 115.700 0.085 0.000 2.600 155 S HA 0.029 4.501 4.470 0.002 0.000 0.265 155 S C 1.346 175.952 174.600 0.011 0.000 1.325 155 S CA -0.174 58.039 58.200 0.023 0.000 1.002 155 S CB 1.219 64.415 63.200 -0.008 0.000 0.921 155 S HN 0.830 nan 8.310 nan 0.000 0.554 156 T N -0.712 113.835 114.554 -0.012 0.000 2.699 156 T HA -0.176 4.175 4.350 0.002 0.000 0.268 156 T C 1.952 176.668 174.700 0.027 0.000 1.036 156 T CA 1.423 63.525 62.100 0.002 0.000 1.147 156 T CB -1.196 67.700 68.868 0.046 0.000 0.862 156 T HN 0.946 nan 8.240 nan 0.000 0.446 157 A N 1.732 124.548 122.820 -0.006 0.000 1.898 157 A HA -0.046 4.275 4.320 0.002 0.000 0.216 157 A C 2.335 179.842 177.584 -0.127 0.000 1.181 157 A CA 1.590 53.599 52.037 -0.047 0.000 0.620 157 A CB -0.695 18.270 19.000 -0.058 0.000 0.819 157 A HN 0.674 nan 8.150 nan 0.000 0.442 158 E N -0.239 119.890 120.200 -0.118 0.000 2.051 158 E HA -0.123 4.228 4.350 0.002 0.000 0.192 158 E C 2.333 178.854 176.600 -0.131 0.000 0.991 158 E CA 1.028 57.287 56.400 -0.235 0.000 0.799 158 E CB -0.288 29.411 29.700 -0.002 0.000 0.748 158 E HN 0.608 nan 8.360 nan 0.000 0.449 159 A N 1.124 124.041 122.820 0.162 0.000 1.902 159 A HA -0.274 4.047 4.320 0.002 0.000 0.217 159 A C 2.122 179.872 177.584 0.276 0.000 1.181 159 A CA 1.695 53.878 52.037 0.244 0.000 0.623 159 A CB -0.535 18.312 19.000 -0.255 0.000 0.818 159 A HN 0.236 nan 8.150 nan 0.000 0.443 160 Q N -0.211 119.713 119.800 0.207 0.000 2.084 160 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 160 Q C 2.124 178.119 176.000 -0.008 0.000 0.978 160 Q CA 2.135 58.049 55.803 0.186 0.000 0.844 160 Q CB -0.171 28.636 28.738 0.114 0.000 0.898 160 Q HN 0.675 nan 8.270 nan 0.000 0.426 161 K N -0.753 119.510 120.400 -0.227 0.000 2.057 161 K HA -0.146 4.175 4.320 0.002 0.000 0.207 161 K C 1.488 177.910 176.600 -0.297 0.000 1.049 161 K CA 1.556 57.629 56.287 -0.357 0.000 0.931 161 K CB -0.058 32.060 32.500 -0.637 0.000 0.714 161 K HN 0.183 nan 8.250 nan 0.000 0.440 162 F N -1.017 118.815 119.950 -0.197 0.000 2.387 162 F HA 0.130 4.658 4.527 0.002 0.000 0.294 162 F C 1.229 176.661 175.800 -0.613 0.000 1.093 162 F CA 0.392 58.082 58.000 -0.516 0.000 1.420 162 F CB 0.014 38.503 39.000 -0.852 0.000 1.086 162 F HN -0.038 nan 8.300 nan 0.000 0.531 163 F N -0.595 119.542 119.950 0.311 0.000 2.784 163 F HA 0.547 5.075 4.527 0.002 0.000 0.323 163 F C 1.262 177.159 175.800 0.162 0.000 1.085 163 F CA -0.226 57.924 58.000 0.250 0.000 1.196 163 F CB -0.344 38.835 39.000 0.298 0.000 1.053 163 F HN -0.027 nan 8.300 nan 0.000 0.578 164 G N 1.621 110.561 108.800 0.232 0.000 2.755 164 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 164 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 164 G C -1.269 173.614 174.900 -0.028 0.000 1.427 164 G CA -0.948 44.208 45.100 0.093 0.000 0.873 164 G HN 0.155 nan 8.290 nan 0.000 0.580 165 L N 2.735 123.870 121.223 -0.147 0.000 2.281 165 L HA 0.629 4.970 4.340 0.002 0.000 0.285 165 L C -1.384 175.239 176.870 -0.411 0.000 1.074 165 L CA -1.728 52.873 54.840 -0.399 0.000 0.817 165 L CB 0.475 42.418 42.059 -0.194 0.000 1.168 165 L HN 0.508 nan 8.230 nan 0.000 0.434 166 P HA 0.204 nan 4.420 nan 0.000 0.269 166 P C -1.224 175.984 177.300 -0.153 0.000 1.209 166 P CA -0.173 62.734 63.100 -0.323 0.000 0.776 166 P CB 0.375 31.875 31.700 -0.333 0.000 0.876 167 R N 1.448 121.916 120.500 -0.054 0.000 2.310 167 R HA 0.471 4.812 4.340 0.002 0.000 0.324 167 R C 0.775 177.087 176.300 0.020 0.000 0.955 167 R CA 0.211 56.300 56.100 -0.019 0.000 0.830 167 R CB 0.079 30.368 30.300 -0.018 0.000 1.154 167 R HN 0.744 nan 8.270 nan 0.000 0.458 168 G N 4.166 112.984 108.800 0.031 0.000 2.184 168 G HA2 -0.231 3.730 3.960 0.002 0.000 0.264 168 G HA3 -0.231 3.730 3.960 0.002 0.000 0.264 168 G C 0.059 174.996 174.900 0.063 0.000 0.975 168 G CA 0.205 45.327 45.100 0.037 0.000 0.642 168 G HN 0.480 nan 8.290 nan 0.000 0.536 169 I N 2.072 122.714 120.570 0.120 0.000 2.392 169 I HA 0.561 4.732 4.170 0.002 0.000 0.295 169 I C 0.854 177.078 176.117 0.179 0.000 0.985 169 I CA 0.176 61.579 61.300 0.172 0.000 1.221 169 I CB 1.108 39.289 38.000 0.302 0.000 1.366 169 I HN 0.315 nan 8.210 nan 0.000 0.467 170 T N 2.670 117.205 114.554 -0.030 0.000 2.901 170 T HA 0.455 4.806 4.350 0.002 0.000 0.293 170 T C 0.824 175.143 174.700 -0.635 0.000 1.084 170 T CA -0.817 61.166 62.100 -0.195 0.000 1.008 170 T CB 2.525 71.324 68.868 -0.115 0.000 1.170 170 T HN 0.507 nan 8.240 nan 0.000 0.509 171 R N 0.541 120.626 120.500 -0.691 0.000 2.189 171 R HA -0.063 4.278 4.340 0.002 0.000 0.218 171 R C 1.659 177.463 176.300 -0.826 0.000 1.074 171 R CA 1.440 56.959 56.100 -0.970 0.000 0.991 171 R CB -0.291 29.705 30.300 -0.506 0.000 0.883 171 R HN 0.875 nan 8.270 nan 0.000 0.457 172 D N -0.342 119.766 120.400 -0.486 0.000 2.351 172 D HA -0.199 4.442 4.640 0.002 0.000 0.216 172 D C 1.444 177.542 176.300 -0.337 0.000 0.968 172 D CA 0.790 54.593 54.000 -0.329 0.000 0.899 172 D CB -0.114 40.570 40.800 -0.192 0.000 0.907 172 D HN 0.278 nan 8.370 nan 0.000 0.514 173 M N -0.345 118.964 119.600 -0.485 0.000 2.492 173 M HA 0.105 4.587 4.480 0.002 0.000 0.262 173 M C -0.158 176.089 176.300 -0.089 0.000 1.090 173 M CA 0.660 55.815 55.300 -0.241 0.000 1.110 173 M CB 0.075 32.620 32.600 -0.093 0.000 1.407 173 M HN 0.043 nan 8.290 nan 0.000 0.470 174 F N -3.682 116.230 119.950 -0.064 0.000 2.686 174 F HA 0.534 5.062 4.527 0.002 0.000 0.311 174 F C -1.233 174.562 175.800 -0.008 0.000 1.128 174 F CA -2.245 55.741 58.000 -0.023 0.000 0.946 174 F CB 0.535 39.532 39.000 -0.005 0.000 1.336 174 F HN -0.338 nan 8.300 nan 0.000 0.457 175 D N 1.502 122.071 120.400 0.281 0.000 2.359 175 D HA 0.301 4.942 4.640 0.002 0.000 0.230 175 D C 0.083 176.586 176.300 0.338 0.000 1.118 175 D CA 0.017 54.141 54.000 0.206 0.000 0.844 175 D CB 1.268 42.149 40.800 0.136 0.000 1.059 175 D HN 0.748 nan 8.370 nan 0.000 0.493 176 I N 4.094 124.856 120.570 0.320 0.000 3.783 176 I HA 0.072 4.243 4.170 0.002 0.000 0.310 176 I C 0.338 176.634 176.117 0.297 0.000 1.274 176 I CA -0.207 61.312 61.300 0.365 0.000 1.294 176 I CB 0.324 38.496 38.000 0.288 0.000 1.051 176 I HN 0.363 nan 8.210 nan 0.000 0.435 177 I N 3.732 124.429 120.570 0.210 0.000 2.668 177 I HA 0.037 4.208 4.170 0.002 0.000 0.285 177 I C -2.053 174.217 176.117 0.255 0.000 1.168 177 I CA -1.741 59.669 61.300 0.184 0.000 1.424 177 I CB -0.600 37.472 38.000 0.121 0.000 1.377 177 I HN -0.101 nan 8.210 nan 0.000 0.560 178 P HA 0.138 nan 4.420 nan 0.000 0.263 178 P C -0.363 177.030 177.300 0.154 0.000 1.195 178 P CA -0.047 63.251 63.100 0.330 0.000 0.762 178 P CB 0.415 32.327 31.700 0.354 0.000 0.799 179 L N 6.542 127.795 121.223 0.049 0.000 2.395 179 L HA 0.350 4.691 4.340 0.002 0.000 0.269 179 L C -1.834 174.930 176.870 -0.177 0.000 1.133 179 L CA -2.165 52.633 54.840 -0.071 0.000 0.812 179 L CB 0.144 42.164 42.059 -0.065 0.000 1.125 179 L HN 0.221 nan 8.230 nan 0.000 0.452 180 P HA 0.070 nan 4.420 nan 0.000 0.269 180 P C 0.304 177.502 177.300 -0.171 0.000 1.215 180 P CA -0.088 62.759 63.100 -0.421 0.000 0.780 180 P CB 0.670 32.074 31.700 -0.493 0.000 0.898 181 S N 1.140 116.780 115.700 -0.100 0.000 2.372 181 S HA -0.205 4.266 4.470 0.002 0.000 0.227 181 S C 1.854 176.384 174.600 -0.117 0.000 1.044 181 S CA 2.311 60.446 58.200 -0.107 0.000 1.050 181 S CB -1.379 61.759 63.200 -0.103 0.000 0.901 181 S HN 0.765 nan 8.310 nan 0.000 0.447 182 T N 0.447 114.943 114.554 -0.096 0.000 2.788 182 T HA -0.068 4.283 4.350 0.002 0.000 0.268 182 T C 1.561 176.225 174.700 -0.061 0.000 1.044 182 T CA 1.118 63.173 62.100 -0.075 0.000 1.139 182 T CB -0.248 68.591 68.868 -0.048 0.000 0.867 182 T HN 0.197 nan 8.240 nan 0.000 0.454 183 E N 1.452 121.610 120.200 -0.071 0.000 2.086 183 E HA 0.218 4.569 4.350 0.002 0.000 0.190 183 E C 2.686 179.264 176.600 -0.037 0.000 0.975 183 E CA 1.092 57.462 56.400 -0.050 0.000 0.813 183 E CB -0.760 28.903 29.700 -0.062 0.000 0.768 183 E HN 0.634 nan 8.360 nan 0.000 0.457 184 A N 1.404 124.188 122.820 -0.061 0.000 1.908 184 A HA -0.279 4.042 4.320 0.002 0.000 0.218 184 A C 2.203 179.781 177.584 -0.011 0.000 1.181 184 A CA 2.038 54.046 52.037 -0.049 0.000 0.627 184 A CB -0.621 18.316 19.000 -0.106 0.000 0.818 184 A HN 0.285 nan 8.150 nan 0.000 0.445 185 Q N -0.648 119.123 119.800 -0.047 0.000 2.050 185 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 185 Q C 2.384 178.417 176.000 0.054 0.000 0.980 185 Q CA 1.796 57.583 55.803 -0.026 0.000 0.840 185 Q CB -0.191 28.498 28.738 -0.082 0.000 0.898 185 Q HN 0.676 nan 8.270 nan 0.000 0.424 186 R N -0.035 120.481 120.500 0.027 0.000 2.083 186 R HA -0.143 4.198 4.340 0.002 0.000 0.237 186 R C 2.317 178.650 176.300 0.054 0.000 1.137 186 R CA 1.497 57.620 56.100 0.037 0.000 0.951 186 R CB -0.252 30.057 30.300 0.015 0.000 0.851 186 R HN 0.343 nan 8.270 nan 0.000 0.434 187 L N -0.316 120.940 121.223 0.055 0.000 2.093 187 L HA -0.139 4.202 4.340 0.002 0.000 0.208 187 L C 2.314 179.230 176.870 0.077 0.000 1.085 187 L CA 0.975 55.846 54.840 0.052 0.000 0.755 187 L CB -0.437 41.648 42.059 0.043 0.000 0.904 187 L HN 0.206 nan 8.230 nan 0.000 0.435 188 F N 0.850 120.782 119.950 -0.029 0.000 2.102 188 F HA -0.226 4.302 4.527 0.002 0.000 0.298 188 F C 2.289 178.090 175.800 0.002 0.000 1.105 188 F CA 1.573 59.557 58.000 -0.027 0.000 1.239 188 F CB -0.083 38.882 39.000 -0.059 0.000 0.991 188 F HN -0.126 nan 8.300 nan 0.000 0.474 189 I N 0.260 120.931 120.570 0.167 0.000 2.226 189 I HA -0.327 3.844 4.170 0.002 0.000 0.245 189 I C 2.684 178.828 176.117 0.045 0.000 1.100 189 I CA 1.217 62.569 61.300 0.087 0.000 1.374 189 I CB -0.916 37.142 38.000 0.098 0.000 1.057 189 I HN 0.261 nan 8.210 nan 0.000 0.413 190 A N 0.639 123.471 122.820 0.021 0.000 1.902 190 A HA -0.255 4.066 4.320 0.002 0.000 0.217 190 A C 2.339 179.896 177.584 -0.046 0.000 1.181 190 A CA 1.914 53.950 52.037 -0.002 0.000 0.623 190 A CB -0.496 18.504 19.000 -0.000 0.000 0.818 190 A HN 0.275 nan 8.150 nan 0.000 0.443 191 R N -0.932 119.516 120.500 -0.087 0.000 2.073 191 R HA -0.058 4.283 4.340 0.002 0.000 0.229 191 R C 1.755 177.942 176.300 -0.188 0.000 1.120 191 R CA 1.688 57.707 56.100 -0.135 0.000 0.967 191 R CB -1.076 29.132 30.300 -0.153 0.000 0.862 191 R HN 0.495 nan 8.270 nan 0.000 0.436 192 F N 1.465 121.177 119.950 -0.397 0.000 2.091 192 F HA -0.203 4.325 4.527 0.002 0.000 0.299 192 F C 1.700 177.345 175.800 -0.259 0.000 1.103 192 F CA 2.179 59.934 58.000 -0.409 0.000 1.228 192 F CB -0.187 38.508 39.000 -0.508 0.000 0.984 192 F HN 0.157 nan 8.300 nan 0.000 0.477 193 E N 0.126 120.245 120.200 -0.136 0.000 2.106 193 E HA -0.159 4.193 4.350 0.002 0.000 0.192 193 E C 2.372 178.846 176.600 -0.211 0.000 0.984 193 E CA 0.846 57.147 56.400 -0.166 0.000 0.806 193 E CB -0.398 29.302 29.700 0.001 0.000 0.750 193 E HN 0.532 nan 8.360 nan 0.000 0.458 194 A N 1.195 123.914 122.820 -0.169 0.000 1.902 194 A HA -0.174 4.148 4.320 0.002 0.000 0.217 194 A C 2.153 179.628 177.584 -0.181 0.000 1.181 194 A CA 1.112 53.065 52.037 -0.141 0.000 0.623 194 A CB -0.537 18.401 19.000 -0.103 0.000 0.818 194 A HN 0.138 nan 8.150 nan 0.000 0.443 195 I N -0.498 119.921 120.570 -0.252 0.000 2.315 195 I HA -0.179 3.993 4.170 0.002 0.000 0.248 195 I C 2.367 178.299 176.117 -0.309 0.000 1.117 195 I CA 0.968 62.112 61.300 -0.260 0.000 1.404 195 I CB -0.330 37.499 38.000 -0.285 0.000 1.071 195 I HN 0.267 nan 8.210 nan 0.000 0.419 196 E N 0.593 120.521 120.200 -0.453 0.000 2.085 196 E HA -0.183 4.169 4.350 0.002 0.000 0.194 196 E C 2.252 178.723 176.600 -0.215 0.000 0.994 196 E CA 1.724 57.886 56.400 -0.396 0.000 0.801 196 E CB -0.472 28.932 29.700 -0.493 0.000 0.743 196 E HN 0.449 nan 8.360 nan 0.000 0.453 197 T N 1.857 116.305 114.554 -0.178 0.000 2.746 197 T HA -0.080 4.271 4.350 0.002 0.000 0.267 197 T C 2.139 176.782 174.700 -0.095 0.000 1.039 197 T CA 0.741 62.775 62.100 -0.111 0.000 1.142 197 T CB -0.197 68.617 68.868 -0.090 0.000 0.866 197 T HN 0.093 nan 8.240 nan 0.000 0.444 198 L N 0.350 121.509 121.223 -0.106 0.000 2.083 198 L HA -0.083 4.259 4.340 0.002 0.000 0.209 198 L C 2.875 179.699 176.870 -0.078 0.000 1.083 198 L CA 1.338 56.129 54.840 -0.082 0.000 0.752 198 L CB -0.478 41.532 42.059 -0.081 0.000 0.899 198 L HN 0.167 nan 8.230 nan 0.000 0.433 199 R N -0.606 119.833 120.500 -0.101 0.000 2.081 199 R HA -0.124 4.217 4.340 0.002 0.000 0.235 199 R C 2.251 178.514 176.300 -0.061 0.000 1.131 199 R CA 1.219 57.268 56.100 -0.084 0.000 0.960 199 R CB -0.488 29.747 30.300 -0.109 0.000 0.856 199 R HN 0.176 nan 8.270 nan 0.000 0.436 200 V N 0.470 120.345 119.914 -0.064 0.000 2.343 200 V HA -0.235 3.886 4.120 0.002 0.000 0.247 200 V C 2.126 178.198 176.094 -0.036 0.000 1.051 200 V CA 2.120 64.393 62.300 -0.045 0.000 1.036 200 V CB -0.509 31.288 31.823 -0.044 0.000 0.654 200 V HN 0.407 nan 8.190 nan 0.000 0.451 201 T N -0.362 114.168 114.554 -0.040 0.000 2.674 201 T HA -0.241 4.110 4.350 0.002 0.000 0.265 201 T C 2.101 176.784 174.700 -0.027 0.000 1.039 201 T CA 1.910 63.991 62.100 -0.032 0.000 1.150 201 T CB -0.254 68.593 68.868 -0.034 0.000 0.864 201 T HN 0.281 nan 8.240 nan 0.000 0.427 202 R N 1.091 121.573 120.500 -0.030 0.000 2.091 202 R HA -0.031 4.310 4.340 0.002 0.000 0.238 202 R C 1.100 177.388 176.300 -0.019 0.000 1.136 202 R CA 1.193 57.278 56.100 -0.024 0.000 0.959 202 R CB -0.821 29.463 30.300 -0.026 0.000 0.856 202 R HN 0.323 nan 8.270 nan 0.000 0.437 203 T N 0.000 114.541 114.554 -0.021 0.000 3.816 203 T HA 0.000 4.351 4.350 0.002 0.000 0.228 203 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 203 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 203 T HN 0.000 nan 8.240 nan 0.000 0.658