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_A 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 ETLRVTRTGG 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 0.000 174.532 174.600 -0.114 0.000 1.055 6 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 6 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 7 P HA 0.437 nan 4.420 nan 0.000 0.274 7 P C -0.749 176.425 177.300 -0.210 0.000 1.231 7 P CA -0.620 62.399 63.100 -0.134 0.000 0.790 7 P CB 0.611 32.250 31.700 -0.102 0.000 0.951 8 R N 0.762 121.121 120.500 -0.235 0.000 2.297 8 R HA 0.501 4.842 4.340 0.001 0.000 0.308 8 R C 0.407 176.505 176.300 -0.336 0.000 1.029 8 R CA -0.209 55.669 56.100 -0.371 0.000 0.929 8 R CB 0.734 30.844 30.300 -0.317 0.000 1.046 8 R HN 0.589 nan 8.270 nan 0.000 0.461 9 A N 4.549 127.083 122.820 -0.476 0.000 2.390 9 A HA 0.194 4.515 4.320 0.001 0.000 0.232 9 A C -0.974 176.606 177.584 -0.007 0.000 1.233 9 A CA -0.292 51.621 52.037 -0.205 0.000 0.907 9 A CB 0.085 19.019 19.000 -0.110 0.000 0.967 9 A HN 0.803 nan 8.150 nan 0.000 0.512 10 W N -2.248 119.022 121.300 -0.051 0.000 3.075 10 W HA 0.658 5.319 4.660 0.001 0.000 0.334 10 W C -0.989 175.487 176.519 -0.072 0.000 1.243 10 W CA -1.043 56.264 57.345 -0.062 0.000 1.170 10 W CB 0.505 29.934 29.460 -0.052 0.000 1.452 10 W HN -0.027 nan 8.180 nan 0.000 0.572 11 Q N 2.533 122.484 119.800 0.252 0.000 2.348 11 Q HA 0.465 4.806 4.340 0.001 0.000 0.265 11 Q C -0.360 175.743 176.000 0.173 0.000 0.998 11 Q CA -0.966 54.920 55.803 0.138 0.000 0.831 11 Q CB 1.326 30.040 28.738 -0.039 0.000 1.251 11 Q HN 0.512 nan 8.270 nan 0.000 0.456 12 R N 3.675 124.307 120.500 0.221 0.000 2.490 12 R HA 0.262 4.602 4.340 0.001 0.000 0.280 12 R C -0.600 175.721 176.300 0.035 0.000 1.077 12 R CA 0.257 56.423 56.100 0.110 0.000 1.065 12 R CB 0.588 30.973 30.300 0.141 0.000 1.003 12 R HN 0.613 nan 8.270 nan 0.000 0.470 13 M N 5.222 124.824 119.600 0.004 0.000 2.598 13 M HA 0.217 4.698 4.480 0.001 0.000 0.317 13 M C 1.082 177.361 176.300 -0.035 0.000 1.201 13 M CA -0.655 54.642 55.300 -0.006 0.000 0.971 13 M CB 1.221 33.833 32.600 0.020 0.000 1.657 13 M HN 0.609 nan 8.290 nan 0.000 0.470 14 L N 0.851 122.025 121.223 -0.081 0.000 2.187 14 L HA -0.202 4.139 4.340 0.001 0.000 0.213 14 L C 2.185 179.010 176.870 -0.075 0.000 1.100 14 L CA 1.395 56.170 54.840 -0.108 0.000 0.765 14 L CB -0.715 41.207 42.059 -0.229 0.000 0.904 14 L HN 0.870 nan 8.230 nan 0.000 0.437 15 S N -0.971 114.692 115.700 -0.061 0.000 2.561 15 S HA 0.106 4.577 4.470 0.001 0.000 0.225 15 S C 1.604 176.184 174.600 -0.033 0.000 0.977 15 S CA 0.545 58.722 58.200 -0.039 0.000 0.926 15 S CB 0.347 63.532 63.200 -0.025 0.000 0.769 15 S HN 0.587 nan 8.310 nan 0.000 0.533 16 G N 2.028 110.806 108.800 -0.036 0.000 2.279 16 G HA2 -0.275 3.685 3.960 0.001 0.000 0.223 16 G HA3 -0.275 3.685 3.960 0.001 0.000 0.223 16 G C 0.292 175.156 174.900 -0.060 0.000 1.015 16 G CA -0.128 44.947 45.100 -0.042 0.000 0.621 16 G HN 0.886 nan 8.290 nan 0.000 0.506 17 R N 0.648 121.116 120.500 -0.053 0.000 2.652 17 R HA 0.709 5.050 4.340 0.001 0.000 0.272 17 R C 0.394 176.640 176.300 -0.088 0.000 1.162 17 R CA 0.113 56.168 56.100 -0.074 0.000 1.199 17 R CB 0.387 30.657 30.300 -0.049 0.000 1.166 17 R HN 0.662 nan 8.270 nan 0.000 0.597 18 R N -0.332 120.091 120.500 -0.128 0.000 2.707 18 R HA 0.546 4.886 4.340 0.001 0.000 0.272 18 R C -1.744 174.498 176.300 -0.096 0.000 1.011 18 R CA -1.094 54.925 56.100 -0.135 0.000 0.893 18 R CB 1.219 31.309 30.300 -0.349 0.000 1.233 18 R HN 0.465 nan 8.270 nan 0.000 0.464 19 L N 1.625 122.828 121.223 -0.034 0.000 2.341 19 L HA 0.375 4.715 4.340 0.001 0.000 0.278 19 L C -0.730 176.167 176.870 0.045 0.000 1.005 19 L CA -0.371 54.458 54.840 -0.018 0.000 0.818 19 L CB 1.826 43.855 42.059 -0.049 0.000 1.259 19 L HN 0.733 nan 8.230 nan 0.000 0.418 20 D N 3.980 124.409 120.400 0.048 0.000 2.417 20 D HA 0.055 4.696 4.640 0.001 0.000 0.250 20 D C 1.072 177.398 176.300 0.043 0.000 1.166 20 D CA 0.147 54.206 54.000 0.099 0.000 0.881 20 D CB 1.117 41.959 40.800 0.070 0.000 1.164 20 D HN 0.630 nan 8.370 nan 0.000 0.467 21 L N 3.483 124.731 121.223 0.041 0.000 2.109 21 L HA -0.121 4.220 4.340 0.001 0.000 0.207 21 L C 2.138 178.990 176.870 -0.031 0.000 1.086 21 L CA 0.738 55.566 54.840 -0.019 0.000 0.760 21 L CB -0.102 41.938 42.059 -0.033 0.000 0.910 21 L HN 0.475 nan 8.230 nan 0.000 0.437 22 L N -1.582 119.634 121.223 -0.011 0.000 2.463 22 L HA 0.125 4.466 4.340 0.001 0.000 0.219 22 L C 0.272 177.137 176.870 -0.008 0.000 1.088 22 L CA 0.204 55.034 54.840 -0.017 0.000 0.849 22 L CB 0.187 42.239 42.059 -0.011 0.000 1.012 22 L HN 0.082 nan 8.230 nan 0.000 0.468 23 D N 0.919 121.321 120.400 0.004 0.000 2.613 23 D HA 0.189 4.830 4.640 0.001 0.000 0.312 23 D C -2.416 173.885 176.300 0.002 0.000 1.202 23 D CA -1.869 52.133 54.000 0.004 0.000 0.825 23 D CB 0.956 41.762 40.800 0.010 0.000 1.113 23 D HN -0.079 nan 8.370 nan 0.000 0.502 24 P HA 0.081 nan 4.420 nan 0.000 0.268 24 P C -0.142 177.151 177.300 -0.012 0.000 1.204 24 P CA -0.179 62.916 63.100 -0.008 0.000 0.768 24 P CB 1.274 32.968 31.700 -0.011 0.000 0.842 25 S N 3.342 119.032 115.700 -0.017 0.000 2.508 25 S HA 0.375 4.845 4.470 0.001 0.000 0.284 25 S C -1.536 173.042 174.600 -0.036 0.000 1.192 25 S CA -1.876 56.308 58.200 -0.028 0.000 1.070 25 S CB 0.488 63.668 63.200 -0.034 0.000 1.004 25 S HN 0.179 nan 8.310 nan 0.000 0.493 26 P HA -0.056 nan 4.420 nan 0.000 0.218 26 P C 1.007 178.246 177.300 -0.103 0.000 1.148 26 P CA 1.083 64.135 63.100 -0.081 0.000 0.822 26 P CB 0.016 31.665 31.700 -0.086 0.000 0.784 27 L N -1.003 120.173 121.223 -0.078 0.000 2.552 27 L HA -0.028 4.313 4.340 0.001 0.000 0.227 27 L C 1.235 178.065 176.870 -0.068 0.000 1.146 27 L CA 0.916 55.709 54.840 -0.078 0.000 0.858 27 L CB -0.578 41.444 42.059 -0.061 0.000 0.969 27 L HN -0.052 nan 8.230 nan 0.000 0.451 28 D N -0.557 119.811 120.400 -0.054 0.000 2.339 28 D HA 0.078 4.718 4.640 0.001 0.000 0.217 28 D C 0.516 176.816 176.300 0.001 0.000 1.050 28 D CA 0.344 54.323 54.000 -0.034 0.000 0.856 28 D CB 0.730 41.509 40.800 -0.034 0.000 0.922 28 D HN 0.018 nan 8.370 nan 0.000 0.518 29 V N 2.053 121.953 119.914 -0.024 0.000 2.498 29 V HA 0.193 4.313 4.120 0.001 0.000 0.279 29 V C 0.306 176.365 176.094 -0.058 0.000 1.048 29 V CA -0.073 62.227 62.300 0.000 0.000 0.967 29 V CB 1.698 33.484 31.823 -0.062 0.000 0.988 29 V HN -0.080 nan 8.190 nan 0.000 0.473 30 E N 2.816 123.021 120.200 0.008 0.000 2.314 30 E HA 0.339 4.690 4.350 0.001 0.000 0.272 30 E C 0.407 177.020 176.600 0.021 0.000 0.884 30 E CA -0.778 55.642 56.400 0.034 0.000 0.753 30 E CB 2.780 32.494 29.700 0.023 0.000 1.213 30 E HN 0.477 nan 8.360 nan 0.000 0.432 31 I N 2.341 122.941 120.570 0.051 0.000 2.394 31 I HA -0.190 3.980 4.170 0.001 0.000 0.251 31 I C 1.879 177.907 176.117 -0.149 0.000 1.136 31 I CA 1.670 62.852 61.300 -0.197 0.000 1.425 31 I CB -0.082 37.465 38.000 -0.754 0.000 1.079 31 I HN 0.695 nan 8.210 nan 0.000 0.425 32 A N -0.107 122.675 122.820 -0.064 0.000 1.933 32 A HA -0.213 4.107 4.320 0.001 0.000 0.218 32 A C 1.981 179.567 177.584 0.003 0.000 1.175 32 A CA 2.067 54.096 52.037 -0.014 0.000 0.628 32 A CB -0.749 18.257 19.000 0.011 0.000 0.814 32 A HN 0.454 nan 8.150 nan 0.000 0.444 33 D N 0.066 120.460 120.400 -0.009 0.000 2.117 33 D HA -0.091 4.550 4.640 0.001 0.000 0.198 33 D C 1.894 178.189 176.300 -0.008 0.000 0.982 33 D CA 1.125 55.157 54.000 0.055 0.000 0.828 33 D CB -0.375 40.522 40.800 0.162 0.000 0.967 33 D HN 0.523 nan 8.370 nan 0.000 0.464 34 I N 1.391 121.751 120.570 -0.350 0.000 2.142 34 I HA -0.272 3.899 4.170 0.001 0.000 0.240 34 I C 2.532 178.451 176.117 -0.331 0.000 1.078 34 I CA 1.212 62.145 61.300 -0.611 0.000 1.343 34 I CB -0.274 37.345 38.000 -0.635 0.000 1.046 34 I HN -0.077 nan 8.210 nan 0.000 0.405 35 A N -0.089 122.586 122.820 -0.242 0.000 1.902 35 A HA -0.315 4.006 4.320 0.001 0.000 0.217 35 A C 2.173 179.648 177.584 -0.182 0.000 1.181 35 A CA 2.179 54.043 52.037 -0.289 0.000 0.623 35 A CB -1.113 17.890 19.000 0.005 0.000 0.818 35 A HN 0.551 nan 8.150 nan 0.000 0.443 36 H N -0.796 118.204 119.070 -0.117 0.000 2.319 36 H HA -0.043 4.514 4.556 0.001 0.000 0.299 36 H C 2.193 177.486 175.328 -0.059 0.000 1.092 36 H CA 2.126 58.138 56.048 -0.061 0.000 1.302 36 H CB -0.324 29.429 29.762 -0.015 0.000 1.373 36 H HN 0.384 nan 8.280 nan 0.000 0.497 37 G N 0.178 109.058 108.800 0.133 0.000 2.394 37 G HA2 -0.163 3.797 3.960 0.001 0.000 0.214 37 G HA3 -0.163 3.797 3.960 0.001 0.000 0.214 37 G C 1.663 176.545 174.900 -0.030 0.000 1.176 37 G CA 0.689 45.855 45.100 0.110 0.000 0.786 37 G HN 0.376 nan 8.290 nan 0.000 0.533 38 L N 0.813 121.953 121.223 -0.139 0.000 2.191 38 L HA -0.055 4.286 4.340 0.001 0.000 0.212 38 L C 3.122 179.852 176.870 -0.233 0.000 1.103 38 L CA 0.872 55.575 54.840 -0.227 0.000 0.769 38 L CB -0.314 41.472 42.059 -0.456 0.000 0.908 38 L HN 0.323 nan 8.230 nan 0.000 0.438 39 A N -0.342 122.329 122.820 -0.248 0.000 2.235 39 A HA -0.033 4.288 4.320 0.001 0.000 0.208 39 A C 2.168 179.658 177.584 -0.157 0.000 1.172 39 A CA 0.704 52.614 52.037 -0.211 0.000 0.786 39 A CB -0.251 18.617 19.000 -0.220 0.000 0.804 39 A HN 0.376 nan 8.150 nan 0.000 0.479 40 R N -1.781 118.646 120.500 -0.122 0.000 2.435 40 R HA 0.205 4.545 4.340 0.001 0.000 0.221 40 R C -0.384 175.901 176.300 -0.025 0.000 0.885 40 R CA 0.001 56.062 56.100 -0.065 0.000 1.018 40 R CB 0.706 30.972 30.300 -0.056 0.000 1.259 40 R HN 0.240 nan 8.270 nan 0.000 0.597 41 V N 2.182 122.077 119.914 -0.031 0.000 2.508 41 V HA 0.301 4.421 4.120 0.001 0.000 0.281 41 V C 0.383 176.475 176.094 -0.004 0.000 1.041 41 V CA -0.485 61.810 62.300 -0.008 0.000 1.016 41 V CB 1.077 32.895 31.823 -0.008 0.000 0.984 41 V HN 0.224 nan 8.190 nan 0.000 0.478 42 A N 6.449 129.288 122.820 0.031 0.000 2.304 42 A HA 0.685 5.005 4.320 0.001 0.000 0.301 42 A C 0.270 177.900 177.584 0.077 0.000 1.132 42 A CA -0.603 51.481 52.037 0.077 0.000 0.819 42 A CB 0.567 19.634 19.000 0.111 0.000 1.094 42 A HN 0.851 nan 8.150 nan 0.000 0.492 43 R N -0.459 120.133 120.500 0.153 0.000 2.553 43 R HA 0.358 4.699 4.340 0.001 0.000 0.263 43 R C -0.725 175.696 176.300 0.202 0.000 1.066 43 R CA -0.274 55.856 56.100 0.049 0.000 1.135 43 R CB 0.391 30.697 30.300 0.010 0.000 1.148 43 R HN 0.887 nan 8.270 nan 0.000 0.558 44 W N 0.308 121.669 121.300 0.101 0.000 4.141 44 W HA -0.286 4.375 4.660 0.001 0.000 0.336 44 W C -0.178 176.407 176.519 0.110 0.000 1.258 44 W CA 0.264 57.678 57.345 0.114 0.000 0.747 44 W CB -1.857 27.677 29.460 0.123 0.000 2.338 44 W HN 0.763 nan 8.180 nan 0.000 1.410 45 N N -1.344 117.481 118.700 0.208 0.000 2.708 45 N HA -0.211 4.530 4.740 0.001 0.000 0.249 45 N C 1.194 176.805 175.510 0.168 0.000 1.097 45 N CA 2.906 56.054 53.050 0.164 0.000 0.710 45 N CB -1.463 37.121 38.487 0.162 0.000 1.032 45 N HN 1.231 nan 8.380 nan 0.000 0.551 46 G N -0.716 108.204 108.800 0.201 0.000 2.168 46 G HA2 -0.383 3.577 3.960 0.001 0.000 0.263 46 G HA3 -0.383 3.577 3.960 0.001 0.000 0.263 46 G C 0.112 175.106 174.900 0.158 0.000 0.977 46 G CA 0.732 45.935 45.100 0.171 0.000 0.659 46 G HN 0.560 nan 8.290 nan 0.000 0.533 47 Q N 1.632 121.544 119.800 0.188 0.000 3.181 47 Q HA 0.506 4.847 4.340 0.001 0.000 0.293 47 Q C 0.472 176.518 176.000 0.077 0.000 1.406 47 Q CA 0.653 56.526 55.803 0.116 0.000 1.026 47 Q CB -0.364 28.440 28.738 0.111 0.000 1.630 47 Q HN 0.665 nan 8.270 nan 0.000 0.553 48 T N -1.559 113.041 114.554 0.076 0.000 2.912 48 T HA 0.595 4.946 4.350 0.001 0.000 0.299 48 T C -0.222 174.496 174.700 0.031 0.000 1.052 48 T CA -1.081 61.042 62.100 0.038 0.000 0.996 48 T CB 1.293 70.234 68.868 0.122 0.000 1.070 48 T HN 0.343 nan 8.240 nan 0.000 0.465 49 R N 0.902 121.399 120.500 -0.004 0.000 2.491 49 R HA 0.591 4.932 4.340 0.001 0.000 0.283 49 R C 0.673 177.001 176.300 0.048 0.000 1.072 49 R CA 0.337 56.442 56.100 0.008 0.000 1.048 49 R CB 0.425 30.717 30.300 -0.013 0.000 0.983 49 R HN 1.232 nan 8.270 nan 0.000 0.450 50 G N 1.871 110.699 108.800 0.047 0.000 2.402 50 G HA2 -0.129 3.831 3.960 0.001 0.000 0.666 50 G HA3 -0.129 3.831 3.960 0.001 0.000 0.666 50 G C -0.521 174.398 174.900 0.032 0.000 1.402 50 G CA -0.878 44.265 45.100 0.071 0.000 0.920 50 G HN 0.519 nan 8.290 nan 0.000 0.651 51 D N -0.051 120.341 120.400 -0.013 0.000 2.264 51 D HA 0.020 4.661 4.640 0.001 0.000 0.208 51 D C 0.875 176.976 176.300 -0.332 0.000 0.966 51 D CA 1.338 55.230 54.000 -0.180 0.000 0.864 51 D CB 0.033 40.669 40.800 -0.273 0.000 0.933 51 D HN 0.513 nan 8.370 nan 0.000 0.499 52 H N -0.519 118.590 119.070 0.066 0.000 2.492 52 H HA 0.576 5.133 4.556 0.001 0.000 0.345 52 H C 0.031 175.419 175.328 0.101 0.000 1.136 52 H CA -1.089 55.000 56.048 0.068 0.000 1.202 52 H CB 1.527 31.324 29.762 0.059 0.000 1.524 52 H HN -0.113 nan 8.280 nan 0.000 0.506 53 A N 2.655 125.593 122.820 0.198 0.000 2.520 53 A HA 0.022 4.342 4.320 0.001 0.000 0.235 53 A C -0.356 177.370 177.584 0.237 0.000 1.065 53 A CA -0.006 52.148 52.037 0.194 0.000 0.764 53 A CB -0.336 18.746 19.000 0.137 0.000 1.002 53 A HN 0.593 nan 8.150 nan 0.000 0.502 54 F N 3.153 123.194 119.950 0.151 0.000 2.404 54 F HA 0.410 4.937 4.527 0.001 0.000 0.359 54 F C 1.090 176.977 175.800 0.144 0.000 1.134 54 F CA 0.152 58.251 58.000 0.165 0.000 1.160 54 F CB 0.520 39.651 39.000 0.218 0.000 1.186 54 F HN 0.691 nan 8.300 nan 0.000 0.526 55 T N 2.067 116.391 114.554 -0.383 0.000 2.899 55 T HA 0.262 4.612 4.350 0.001 0.000 0.284 55 T C 1.191 175.720 174.700 -0.286 0.000 1.004 55 T CA -0.733 61.224 62.100 -0.238 0.000 1.043 55 T CB 1.502 70.255 68.868 -0.193 0.000 1.013 55 T HN 0.359 nan 8.240 nan 0.000 0.518 56 V N 1.812 121.649 119.914 -0.130 0.000 2.407 56 V HA -0.126 3.994 4.120 0.001 0.000 0.248 56 V C 3.096 179.149 176.094 -0.068 0.000 1.055 56 V CA 2.199 64.467 62.300 -0.054 0.000 1.049 56 V CB -1.697 30.100 31.823 -0.044 0.000 0.662 56 V HN 1.084 nan 8.190 nan 0.000 0.455 57 A N -0.576 122.129 122.820 -0.192 0.000 1.908 57 A HA -0.342 3.979 4.320 0.001 0.000 0.218 57 A C 2.276 179.844 177.584 -0.026 0.000 1.181 57 A CA 2.305 54.217 52.037 -0.208 0.000 0.627 57 A CB -0.560 18.243 19.000 -0.329 0.000 0.818 57 A HN 0.605 nan 8.150 nan 0.000 0.445 58 Q N -1.487 118.209 119.800 -0.174 0.000 2.119 58 Q HA -0.256 4.085 4.340 0.001 0.000 0.201 58 Q C 1.968 177.924 176.000 -0.073 0.000 0.972 58 Q CA 1.868 57.558 55.803 -0.189 0.000 0.847 58 Q CB -0.259 28.209 28.738 -0.450 0.000 0.903 58 Q HN 0.881 nan 8.270 nan 0.000 0.433 59 H N -0.510 118.451 119.070 -0.181 0.000 2.319 59 H HA -0.151 4.406 4.556 0.001 0.000 0.299 59 H C 1.936 177.329 175.328 0.107 0.000 1.092 59 H CA 2.250 58.374 56.048 0.127 0.000 1.302 59 H CB -0.540 29.333 29.762 0.185 0.000 1.373 59 H HN 0.379 nan 8.280 nan 0.000 0.497 60 C N 0.105 119.441 119.300 0.059 0.000 2.413 60 C HA -0.111 4.349 4.460 0.001 0.000 0.276 60 C C 2.966 177.969 174.990 0.022 0.000 1.248 60 C CA 1.045 60.098 59.018 0.057 0.000 1.742 60 C CB -1.200 26.713 27.740 0.289 0.000 2.017 60 C HN 0.555 nan 8.230 nan 0.000 0.481 61 L N 0.235 121.500 121.223 0.070 0.000 2.056 61 L HA -0.131 4.209 4.340 0.001 0.000 0.207 61 L C 2.430 179.299 176.870 -0.000 0.000 1.078 61 L CA 1.510 56.376 54.840 0.042 0.000 0.749 61 L CB -0.480 41.624 42.059 0.075 0.000 0.901 61 L HN 0.341 nan 8.230 nan 0.000 0.433 62 I N -1.108 119.441 120.570 -0.034 0.000 2.226 62 I HA -0.252 3.918 4.170 0.001 0.000 0.245 62 I C 2.451 178.446 176.117 -0.202 0.000 1.100 62 I CA 0.942 62.151 61.300 -0.151 0.000 1.374 62 I CB -0.295 37.564 38.000 -0.235 0.000 1.057 62 I HN 0.012 nan 8.210 nan 0.000 0.413 63 V N 0.702 120.480 119.914 -0.226 0.000 2.287 63 V HA -0.289 3.832 4.120 0.001 0.000 0.248 63 V C 2.607 178.684 176.094 -0.029 0.000 1.053 63 V CA 2.024 64.221 62.300 -0.173 0.000 1.027 63 V CB -0.666 31.004 31.823 -0.256 0.000 0.646 63 V HN 0.482 nan 8.190 nan 0.000 0.447 64 E N 0.112 120.298 120.200 -0.023 0.000 2.110 64 E HA -0.203 4.148 4.350 0.001 0.000 0.193 64 E C 2.243 178.913 176.600 0.117 0.000 0.988 64 E CA 1.924 58.352 56.400 0.046 0.000 0.804 64 E CB -0.163 29.531 29.700 -0.010 0.000 0.745 64 E HN 0.622 nan 8.360 nan 0.000 0.458 65 T N 1.398 115.990 114.554 0.063 0.000 2.737 65 T HA -0.080 4.271 4.350 0.001 0.000 0.265 65 T C 2.078 176.836 174.700 0.096 0.000 1.038 65 T CA 1.264 63.413 62.100 0.083 0.000 1.144 65 T CB -0.163 68.766 68.868 0.100 0.000 0.866 65 T HN 0.167 nan 8.240 nan 0.000 0.434 66 I N 0.427 121.039 120.570 0.071 0.000 2.226 66 I HA -0.140 4.031 4.170 0.001 0.000 0.245 66 I C 2.127 178.305 176.117 0.102 0.000 1.100 66 I CA 1.287 62.637 61.300 0.083 0.000 1.374 66 I CB -0.399 37.619 38.000 0.029 0.000 1.057 66 I HN 0.161 nan 8.210 nan 0.000 0.413 67 F N 1.340 121.281 119.950 -0.015 0.000 2.091 67 F HA -0.334 4.193 4.527 0.000 0.000 0.299 67 F C 2.617 178.414 175.800 -0.005 0.000 1.103 67 F CA 1.722 59.714 58.000 -0.013 0.000 1.228 67 F CB -0.624 38.360 39.000 -0.026 0.000 0.984 67 F HN 0.099 nan 8.300 nan 0.000 0.477 68 C N 0.360 119.646 119.300 -0.024 0.000 2.425 68 C HA -0.154 4.307 4.460 0.001 0.000 0.277 68 C C 2.789 177.696 174.990 -0.138 0.000 1.280 68 C CA 1.407 60.352 59.018 -0.123 0.000 1.744 68 C CB -1.282 26.469 27.740 0.018 0.000 1.989 68 C HN 0.528 nan 8.230 nan 0.000 0.491 69 R N 0.952 121.415 120.500 -0.061 0.000 2.092 69 R HA 0.044 4.385 4.340 0.001 0.000 0.231 69 R C 1.982 178.238 176.300 -0.074 0.000 1.119 69 R CA 1.743 57.818 56.100 -0.041 0.000 0.970 69 R CB -0.523 29.789 30.300 0.019 0.000 0.864 69 R HN 0.499 nan 8.270 nan 0.000 0.440 70 M N -1.328 118.211 119.600 -0.102 0.000 2.394 70 M HA 0.003 4.483 4.480 0.001 0.000 0.264 70 M C 0.116 176.302 176.300 -0.191 0.000 1.073 70 M CA 0.673 55.907 55.300 -0.110 0.000 1.111 70 M CB 0.443 33.002 32.600 -0.070 0.000 1.401 70 M HN 0.051 nan 8.290 nan 0.000 0.448 71 C N 1.154 120.255 119.300 -0.331 0.000 3.335 71 C HA 0.283 4.744 4.460 0.001 0.000 0.217 71 C C -1.270 173.547 174.990 -0.289 0.000 1.330 71 C CA -1.195 57.594 59.018 -0.383 0.000 1.470 71 C CB -0.417 26.874 27.740 -0.748 0.000 1.806 71 C HN 0.279 nan 8.230 nan 0.000 0.468 72 P HA -0.048 nan 4.420 nan 0.000 0.223 72 P C 1.357 178.602 177.300 -0.092 0.000 1.144 72 P CA 1.399 64.431 63.100 -0.112 0.000 0.783 72 P CB 0.189 31.844 31.700 -0.075 0.000 0.771 73 G N -0.691 108.052 108.800 -0.096 0.000 3.141 73 G HA2 0.309 4.270 3.960 0.001 0.000 0.218 73 G HA3 0.309 4.270 3.960 0.001 0.000 0.218 73 G C 0.563 175.431 174.900 -0.054 0.000 1.170 73 G CA 0.121 45.184 45.100 -0.062 0.000 0.769 73 G HN 0.413 nan 8.290 nan 0.000 0.546 74 A N 1.084 123.849 122.820 -0.090 0.000 2.531 74 A HA 0.493 4.813 4.320 0.001 0.000 0.236 74 A C 1.100 178.703 177.584 0.032 0.000 1.062 74 A CA 0.584 52.610 52.037 -0.018 0.000 0.760 74 A CB -0.006 18.966 19.000 -0.046 0.000 0.995 74 A HN 0.558 nan 8.150 nan 0.000 0.501 75 T N 0.336 114.928 114.554 0.064 0.000 2.874 75 T HA 0.477 4.828 4.350 0.001 0.000 0.281 75 T C -1.960 172.765 174.700 0.041 0.000 0.994 75 T CA -1.480 60.642 62.100 0.037 0.000 1.015 75 T CB 0.974 69.859 68.868 0.028 0.000 1.028 75 T HN 0.315 nan 8.240 nan 0.000 0.523 76 P HA -0.060 nan 4.420 nan 0.000 0.216 76 P C 0.952 178.224 177.300 -0.047 0.000 1.150 76 P CA 0.945 64.028 63.100 -0.028 0.000 0.837 76 P CB -0.017 31.651 31.700 -0.053 0.000 0.786 77 D N -0.418 119.959 120.400 -0.039 0.000 2.123 77 D HA -0.172 4.468 4.640 0.001 0.000 0.196 77 D C 1.874 178.138 176.300 -0.060 0.000 0.992 77 D CA 1.184 55.150 54.000 -0.057 0.000 0.833 77 D CB -0.524 40.255 40.800 -0.037 0.000 0.954 77 D HN 0.335 nan 8.370 nan 0.000 0.455 78 E N -0.268 119.934 120.200 0.003 0.000 2.072 78 E HA -0.106 4.245 4.350 0.001 0.000 0.191 78 E C 2.233 178.787 176.600 -0.075 0.000 0.985 78 E CA 0.638 57.051 56.400 0.021 0.000 0.801 78 E CB -0.080 29.752 29.700 0.219 0.000 0.750 78 E HN 0.298 nan 8.360 nan 0.000 0.452 79 M N 0.377 120.009 119.600 0.053 0.000 2.080 79 M HA -0.245 4.236 4.480 0.001 0.000 0.260 79 M C 2.455 178.675 176.300 -0.133 0.000 1.068 79 M CA 1.485 56.792 55.300 0.012 0.000 1.109 79 M CB -0.191 32.435 32.600 0.044 0.000 1.342 79 M HN 0.002 nan 8.290 nan 0.000 0.405 80 Q N 0.477 120.191 119.800 -0.143 0.000 2.119 80 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 80 Q C 1.863 177.770 176.000 -0.155 0.000 0.972 80 Q CA 1.703 57.404 55.803 -0.171 0.000 0.847 80 Q CB -0.156 28.460 28.738 -0.204 0.000 0.903 80 Q HN 0.489 nan 8.270 nan 0.000 0.433 81 M N -0.987 118.499 119.600 -0.190 0.000 2.213 81 M HA -0.126 4.355 4.480 0.001 0.000 0.263 81 M C 2.040 178.264 176.300 -0.126 0.000 1.062 81 M CA 1.285 56.486 55.300 -0.166 0.000 1.105 81 M CB -0.269 32.225 32.600 -0.177 0.000 1.385 81 M HN 0.319 nan 8.290 nan 0.000 0.417 82 A N 0.457 123.085 122.820 -0.320 0.000 1.855 82 A HA -0.161 4.160 4.320 0.001 0.000 0.215 82 A C 2.068 179.579 177.584 -0.121 0.000 1.191 82 A CA 1.333 53.145 52.037 -0.374 0.000 0.613 82 A CB -0.844 17.698 19.000 -0.762 0.000 0.829 82 A HN 0.421 nan 8.150 nan 0.000 0.442 83 L N -0.308 120.854 121.223 -0.101 0.000 2.042 83 L HA -0.067 4.274 4.340 0.001 0.000 0.210 83 L C 1.935 178.862 176.870 0.094 0.000 1.076 83 L CA 1.675 56.497 54.840 -0.031 0.000 0.749 83 L CB -0.262 41.719 42.059 -0.129 0.000 0.893 83 L HN 0.396 nan 8.230 nan 0.000 0.432 84 L N -1.496 119.781 121.223 0.089 0.000 2.591 84 L HA -0.037 4.304 4.340 0.001 0.000 0.228 84 L C 2.069 179.066 176.870 0.212 0.000 1.133 84 L CA 0.161 55.106 54.840 0.176 0.000 0.880 84 L CB -0.671 41.485 42.059 0.161 0.000 1.033 84 L HN 0.380 nan 8.230 nan 0.000 0.450 85 H N 0.902 120.037 119.070 0.109 0.000 2.387 85 H HA -0.184 4.373 4.556 0.001 0.000 0.299 85 H C 1.257 176.657 175.328 0.120 0.000 1.099 85 H CA 1.820 57.938 56.048 0.116 0.000 1.315 85 H CB 0.237 30.035 29.762 0.060 0.000 1.380 85 H HN 0.190 nan 8.280 nan 0.000 0.513 86 D N -0.367 120.081 120.400 0.079 0.000 2.328 86 D HA 0.162 4.803 4.640 0.001 0.000 0.221 86 D C 1.819 178.144 176.300 0.040 0.000 1.072 86 D CA 0.682 54.699 54.000 0.028 0.000 0.850 86 D CB -0.051 40.837 40.800 0.146 0.000 0.922 86 D HN 0.533 nan 8.370 nan 0.000 0.516 87 A N 1.743 124.605 122.820 0.070 0.000 1.948 87 A HA -0.141 4.179 4.320 0.001 0.000 0.220 87 A C -0.240 177.428 177.584 0.140 0.000 1.177 87 A CA 1.162 53.240 52.037 0.069 0.000 0.636 87 A CB -1.329 17.726 19.000 0.093 0.000 0.815 87 A HN 0.170 nan 8.150 nan 0.000 0.449 88 P HA -0.167 nan 4.420 nan 0.000 0.220 88 P C 0.913 178.273 177.300 0.099 0.000 1.144 88 P CA 1.307 64.477 63.100 0.117 0.000 0.800 88 P CB -0.142 31.551 31.700 -0.012 0.000 0.772 89 E N -1.318 118.927 120.200 0.076 0.000 2.333 89 E HA -0.214 4.136 4.350 0.001 0.000 0.198 89 E C 1.720 178.376 176.600 0.094 0.000 1.007 89 E CA 0.760 57.191 56.400 0.053 0.000 0.845 89 E CB -0.613 29.106 29.700 0.032 0.000 0.766 89 E HN 0.576 nan 8.360 nan 0.000 0.507 90 Y N -1.525 118.749 120.300 -0.043 0.000 2.574 90 Y HA -0.059 4.492 4.550 0.001 0.000 0.294 90 Y C 1.625 177.513 175.900 -0.020 0.000 1.142 90 Y CA 0.348 58.427 58.100 -0.036 0.000 1.314 90 Y CB 0.147 38.583 38.460 -0.039 0.000 0.991 90 Y HN -0.188 nan 8.280 nan 0.000 0.555 91 V N -0.204 119.536 119.914 -0.291 0.000 3.371 91 V HA 0.051 4.171 4.120 0.001 0.000 0.246 91 V C 1.644 177.639 176.094 -0.164 0.000 1.303 91 V CA 0.540 62.631 62.300 -0.347 0.000 1.156 91 V CB 0.717 32.250 31.823 -0.483 0.000 0.929 91 V HN 0.469 nan 8.190 nan 0.000 0.459 92 I N 0.055 120.557 120.570 -0.113 0.000 3.783 92 I HA 0.486 4.656 4.170 0.001 0.000 0.310 92 I C 1.077 177.189 176.117 -0.008 0.000 1.274 92 I CA 1.133 62.375 61.300 -0.096 0.000 1.294 92 I CB 0.321 38.201 38.000 -0.201 0.000 1.051 92 I HN 0.442 nan 8.210 nan 0.000 0.435 93 G N 1.172 109.973 108.800 0.002 0.000 2.728 93 G HA2 -0.283 3.677 3.960 0.001 0.000 0.294 93 G HA3 -0.283 3.677 3.960 0.001 0.000 0.294 93 G C -0.867 174.061 174.900 0.048 0.000 1.342 93 G CA -0.157 44.960 45.100 0.028 0.000 0.866 93 G HN 0.390 nan 8.290 nan 0.000 0.534 94 D N -0.510 119.912 120.400 0.036 0.000 2.233 94 D HA 0.646 5.287 4.640 0.001 0.000 0.240 94 D C 0.328 176.649 176.300 0.034 0.000 1.074 94 D CA -0.404 53.608 54.000 0.020 0.000 0.838 94 D CB 0.826 41.615 40.800 -0.017 0.000 1.124 94 D HN 0.620 nan 8.370 nan 0.000 0.475 95 M N 5.546 125.171 119.600 0.042 0.000 2.327 95 M HA 0.376 4.856 4.480 0.001 0.000 0.298 95 M C -0.838 175.473 176.300 0.019 0.000 1.065 95 M CA -0.951 54.380 55.300 0.052 0.000 0.916 95 M CB 1.409 34.036 32.600 0.046 0.000 1.630 95 M HN 0.493 nan 8.290 nan 0.000 0.442 96 I N 1.269 121.863 120.570 0.039 0.000 2.813 96 I HA 0.154 4.325 4.170 0.001 0.000 0.287 96 I C 0.834 176.914 176.117 -0.061 0.000 1.196 96 I CA -0.218 61.045 61.300 -0.062 0.000 1.421 96 I CB 0.781 38.752 38.000 -0.050 0.000 1.365 96 I HN 0.750 nan 8.210 nan 0.000 0.591 97 S N 4.188 119.822 115.700 -0.110 0.000 2.383 97 S HA -0.079 4.392 4.470 0.001 0.000 0.229 97 S C -0.615 173.914 174.600 -0.119 0.000 1.030 97 S CA 1.599 59.754 58.200 -0.074 0.000 1.002 97 S CB -1.433 61.743 63.200 -0.040 0.000 0.829 97 S HN 0.741 nan 8.310 nan 0.000 0.467 98 P HA -0.060 nan 4.420 nan 0.000 0.217 98 P C 0.732 177.843 177.300 -0.315 0.000 1.148 98 P CA 0.959 63.854 63.100 -0.342 0.000 0.828 98 P CB -0.121 31.251 31.700 -0.546 0.000 0.783 99 F N -0.481 119.417 119.950 -0.086 0.000 2.811 99 F HA 0.047 4.574 4.527 0.001 0.000 0.301 99 F C 1.876 177.590 175.800 -0.143 0.000 1.151 99 F CA 0.492 58.426 58.000 -0.110 0.000 1.412 99 F CB -0.575 38.352 39.000 -0.121 0.000 1.113 99 F HN -0.170 nan 8.300 nan 0.000 0.579 100 K N -0.410 120.001 120.400 0.018 0.000 2.148 100 K HA -0.023 4.298 4.320 0.001 0.000 0.204 100 K C 1.760 178.355 176.600 -0.008 0.000 1.050 100 K CA 0.925 57.200 56.287 -0.020 0.000 0.942 100 K CB -0.528 31.981 32.500 0.014 0.000 0.724 100 K HN 0.123 nan 8.250 nan 0.000 0.446 101 S N 0.803 116.503 115.700 -0.001 0.000 2.603 101 S HA 0.018 4.488 4.470 0.001 0.000 0.220 101 S C 1.672 176.280 174.600 0.014 0.000 0.967 101 S CA 0.195 58.397 58.200 0.003 0.000 0.920 101 S CB 0.215 63.410 63.200 -0.007 0.000 0.773 101 S HN 0.004 nan 8.310 nan 0.000 0.529 102 V N -0.453 119.479 119.914 0.030 0.000 3.621 102 V HA 0.201 4.322 4.120 0.001 0.000 0.263 102 V C 1.782 177.864 176.094 -0.021 0.000 1.272 102 V CA 0.321 62.644 62.300 0.038 0.000 1.080 102 V CB 0.510 32.417 31.823 0.140 0.000 0.816 102 V HN 0.377 nan 8.190 nan 0.000 0.451 103 V N 0.583 120.455 119.914 -0.071 0.000 2.788 103 V HA 0.473 4.594 4.120 0.001 0.000 0.251 103 V C 1.017 177.070 176.094 -0.068 0.000 1.068 103 V CA 1.598 63.800 62.300 -0.162 0.000 1.090 103 V CB -0.003 31.552 31.823 -0.446 0.000 0.710 103 V HN 0.791 nan 8.190 nan 0.000 0.467 104 G N -1.611 107.182 108.800 -0.012 0.000 2.663 104 G HA2 0.024 3.985 3.960 0.001 0.000 0.686 104 G HA3 0.024 3.985 3.960 0.001 0.000 0.686 104 G C 0.488 175.430 174.900 0.071 0.000 1.246 104 G CA -0.381 44.736 45.100 0.028 0.000 0.795 104 G HN 0.834 nan 8.290 nan 0.000 0.627 105 G N -0.152 108.681 108.800 0.055 0.000 2.448 105 G HA2 0.243 4.203 3.960 0.001 0.000 0.219 105 G HA3 0.243 4.203 3.960 0.001 0.000 0.219 105 G C 1.901 176.841 174.900 0.067 0.000 1.127 105 G CA 1.931 47.066 45.100 0.057 0.000 0.766 105 G HN 1.885 nan 8.290 nan 0.000 0.552 106 G N -0.137 108.704 108.800 0.069 0.000 2.422 106 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 106 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 106 G C 1.570 176.520 174.900 0.083 0.000 1.146 106 G CA 1.036 46.172 45.100 0.060 0.000 0.769 106 G HN 0.453 nan 8.290 nan 0.000 0.547 107 Y N 1.414 121.709 120.300 -0.008 0.000 2.163 107 Y HA -0.043 4.508 4.550 0.001 0.000 0.288 107 Y C 2.877 178.774 175.900 -0.005 0.000 1.136 107 Y CA 2.079 60.174 58.100 -0.008 0.000 1.147 107 Y CB -0.029 38.427 38.460 -0.007 0.000 0.987 107 Y HN 0.120 nan 8.280 nan 0.000 0.509 108 K N -0.816 119.708 120.400 0.206 0.000 2.103 108 K HA -0.152 4.169 4.320 0.001 0.000 0.207 108 K C 1.966 178.572 176.600 0.011 0.000 1.048 108 K CA 1.899 58.252 56.287 0.110 0.000 0.930 108 K CB -0.383 32.180 32.500 0.105 0.000 0.716 108 K HN 0.280 nan 8.250 nan 0.000 0.444 109 T N 1.089 115.648 114.554 0.008 0.000 2.746 109 T HA -0.112 4.239 4.350 0.001 0.000 0.267 109 T C 2.041 176.717 174.700 -0.040 0.000 1.039 109 T CA 1.200 63.293 62.100 -0.012 0.000 1.142 109 T CB -0.212 68.656 68.868 -0.001 0.000 0.866 109 T HN -0.050 nan 8.240 nan 0.000 0.444 110 V N 1.500 121.366 119.914 -0.080 0.000 2.287 110 V HA -0.213 3.908 4.120 0.001 0.000 0.248 110 V C 2.528 178.533 176.094 -0.147 0.000 1.053 110 V CA 1.760 63.985 62.300 -0.125 0.000 1.027 110 V CB -0.609 31.099 31.823 -0.191 0.000 0.646 110 V HN 0.544 nan 8.190 nan 0.000 0.447 111 E N -0.101 119.976 120.200 -0.204 0.000 2.070 111 E HA -0.285 4.065 4.350 0.001 0.000 0.197 111 E C 2.334 178.891 176.600 -0.071 0.000 1.004 111 E CA 1.631 57.933 56.400 -0.163 0.000 0.805 111 E CB -0.178 29.440 29.700 -0.136 0.000 0.744 111 E HN 0.579 nan 8.360 nan 0.000 0.451 112 K N 0.287 120.670 120.400 -0.029 0.000 2.097 112 K HA -0.085 4.235 4.320 0.001 0.000 0.205 112 K C 2.219 178.881 176.600 0.103 0.000 1.050 112 K CA 0.808 57.123 56.287 0.046 0.000 0.938 112 K CB -0.057 32.448 32.500 0.007 0.000 0.718 112 K HN 0.010 nan 8.250 nan 0.000 0.442 113 R N 0.720 121.241 120.500 0.036 0.000 2.096 113 R HA -0.070 4.271 4.340 0.001 0.000 0.235 113 R C 2.298 178.590 176.300 -0.014 0.000 1.127 113 R CA 1.056 57.169 56.100 0.022 0.000 0.968 113 R CB -0.322 29.977 30.300 -0.001 0.000 0.861 113 R HN 0.162 nan 8.270 nan 0.000 0.440 114 L N 0.426 121.629 121.223 -0.032 0.000 2.093 114 L HA -0.156 4.184 4.340 0.001 0.000 0.208 114 L C 2.636 179.483 176.870 -0.039 0.000 1.085 114 L CA 1.231 56.056 54.840 -0.025 0.000 0.755 114 L CB -0.440 41.599 42.059 -0.033 0.000 0.904 114 L HN 0.284 nan 8.230 nan 0.000 0.435 115 E N 0.678 120.826 120.200 -0.086 0.000 2.058 115 E HA -0.288 4.062 4.350 0.001 0.000 0.194 115 E C 2.200 178.589 176.600 -0.352 0.000 0.997 115 E CA 1.451 57.715 56.400 -0.226 0.000 0.801 115 E CB -0.025 29.546 29.700 -0.215 0.000 0.746 115 E HN 0.449 nan 8.360 nan 0.000 0.450 116 A N 1.288 123.934 122.820 -0.291 0.000 1.908 116 A HA -0.128 4.192 4.320 0.001 0.000 0.218 116 A C 2.436 179.943 177.584 -0.128 0.000 1.181 116 A CA 2.077 53.917 52.037 -0.328 0.000 0.627 116 A CB -0.884 17.944 19.000 -0.286 0.000 0.818 116 A HN 0.455 nan 8.150 nan 0.000 0.445 117 A N -0.587 122.191 122.820 -0.070 0.000 1.877 117 A HA -0.016 4.304 4.320 0.001 0.000 0.216 117 A C 2.256 179.833 177.584 -0.012 0.000 1.186 117 A CA 1.888 53.905 52.037 -0.033 0.000 0.620 117 A CB -1.015 17.979 19.000 -0.010 0.000 0.822 117 A HN 0.410 nan 8.150 nan 0.000 0.443 118 V N -0.237 119.707 119.914 0.049 0.000 2.295 118 V HA -0.306 3.815 4.120 0.001 0.000 0.246 118 V C 2.337 178.586 176.094 0.258 0.000 1.049 118 V CA 2.259 64.652 62.300 0.154 0.000 1.024 118 V CB -1.234 30.736 31.823 0.244 0.000 0.648 118 V HN 0.705 nan 8.190 nan 0.000 0.447 119 H N -0.534 118.575 119.070 0.066 0.000 2.319 119 H HA -0.129 4.428 4.556 0.001 0.000 0.299 119 H C 2.387 177.730 175.328 0.024 0.000 1.092 119 H CA 1.621 57.717 56.048 0.078 0.000 1.302 119 H CB -0.074 29.689 29.762 0.001 0.000 1.373 119 H HN 0.290 nan 8.280 nan 0.000 0.497 120 L N 0.443 121.718 121.223 0.086 0.000 2.079 120 L HA -0.203 4.138 4.340 0.001 0.000 0.210 120 L C 2.745 179.566 176.870 -0.081 0.000 1.081 120 L CA 0.923 55.761 54.840 -0.003 0.000 0.752 120 L CB -0.265 41.775 42.059 -0.031 0.000 0.896 120 L HN 0.157 nan 8.230 nan 0.000 0.433 121 R N 0.813 121.193 120.500 -0.200 0.000 2.103 121 R HA -0.193 4.148 4.340 0.001 0.000 0.242 121 R C 1.408 177.407 176.300 -0.503 0.000 1.142 121 R CA 1.889 57.712 56.100 -0.460 0.000 0.960 121 R CB -0.524 29.288 30.300 -0.814 0.000 0.858 121 R HN 0.242 nan 8.270 nan 0.000 0.439 122 F N -0.354 119.634 119.950 0.063 0.000 2.639 122 F HA 0.396 4.924 4.527 0.000 0.000 0.300 122 F C 1.338 177.149 175.800 0.017 0.000 1.109 122 F CA 0.058 58.098 58.000 0.066 0.000 1.335 122 F CB 0.382 39.455 39.000 0.121 0.000 1.014 122 F HN 0.292 nan 8.300 nan 0.000 0.537 123 G N 1.009 109.866 108.800 0.095 0.000 2.176 123 G HA2 -0.292 3.669 3.960 0.001 0.000 0.252 123 G HA3 -0.292 3.669 3.960 0.001 0.000 0.252 123 G C -0.032 174.894 174.900 0.044 0.000 1.024 123 G CA -0.026 45.108 45.100 0.056 0.000 0.755 123 G HN 0.334 nan 8.290 nan 0.000 0.507 124 L N -0.010 121.242 121.223 0.048 0.000 2.358 124 L HA 0.563 4.904 4.340 0.001 0.000 0.268 124 L C -1.739 175.151 176.870 0.034 0.000 1.032 124 L CA -2.686 52.149 54.840 -0.008 0.000 0.805 124 L CB 1.189 43.161 42.059 -0.145 0.000 1.253 124 L HN -0.151 nan 8.230 nan 0.000 0.452 125 P HA 0.027 nan 4.420 nan 0.000 0.266 125 P C -2.101 175.291 177.300 0.152 0.000 1.195 125 P CA -1.019 62.132 63.100 0.084 0.000 0.768 125 P CB -0.022 31.733 31.700 0.092 0.000 0.838 126 P HA -0.165 nan 4.420 nan 0.000 0.216 126 P C 0.067 177.084 177.300 -0.472 0.000 1.150 126 P CA 1.879 64.864 63.100 -0.191 0.000 0.837 126 P CB 0.039 31.580 31.700 -0.266 0.000 0.786 127 H N -1.525 117.622 119.070 0.128 0.000 2.768 127 H HA 0.532 5.089 4.556 0.001 0.000 0.371 127 H C -0.141 175.293 175.328 0.178 0.000 1.151 127 H CA -1.283 54.822 56.048 0.096 0.000 1.165 127 H CB 1.783 31.567 29.762 0.036 0.000 1.722 127 H HN -0.019 nan 8.280 nan 0.000 0.543 128 A N 2.019 125.035 122.820 0.327 0.000 2.483 128 A HA 0.210 4.531 4.320 0.001 0.000 0.238 128 A C 0.804 178.487 177.584 0.166 0.000 1.070 128 A CA -0.024 52.150 52.037 0.227 0.000 0.770 128 A CB -0.117 19.005 19.000 0.202 0.000 1.008 128 A HN 0.768 nan 8.150 nan 0.000 0.497 129 S N 1.647 117.420 115.700 0.123 0.000 2.566 129 S HA 0.051 4.521 4.470 0.001 0.000 0.280 129 S C 1.234 175.885 174.600 0.084 0.000 1.343 129 S CA 0.416 58.673 58.200 0.095 0.000 1.036 129 S CB 0.448 63.695 63.200 0.078 0.000 0.866 129 S HN 0.866 nan 8.310 nan 0.000 0.526 130 R N 0.840 121.380 120.500 0.067 0.000 2.119 130 R HA -0.197 4.143 4.340 0.001 0.000 0.246 130 R C 2.232 178.567 176.300 0.058 0.000 1.146 130 R CA 1.909 58.042 56.100 0.056 0.000 0.962 130 R CB -0.361 29.964 30.300 0.043 0.000 0.863 130 R HN 0.909 nan 8.270 nan 0.000 0.442 131 E N 0.449 120.685 120.200 0.059 0.000 2.072 131 E HA -0.183 4.168 4.350 0.001 0.000 0.190 131 E C 1.961 178.610 176.600 0.081 0.000 0.982 131 E CA 1.008 57.445 56.400 0.061 0.000 0.803 131 E CB -0.083 29.649 29.700 0.054 0.000 0.755 131 E HN 0.338 nan 8.360 nan 0.000 0.453 132 L N 1.914 123.191 121.223 0.090 0.000 2.056 132 L HA -0.126 4.215 4.340 0.001 0.000 0.207 132 L C 2.541 179.459 176.870 0.080 0.000 1.078 132 L CA 2.053 56.960 54.840 0.112 0.000 0.749 132 L CB -0.626 41.492 42.059 0.099 0.000 0.901 132 L HN 0.008 nan 8.230 nan 0.000 0.433 133 K N -0.519 119.920 120.400 0.065 0.000 2.044 133 K HA -0.296 4.024 4.320 0.001 0.000 0.210 133 K C 1.949 178.560 176.600 0.019 0.000 1.049 133 K CA 2.134 58.442 56.287 0.035 0.000 0.927 133 K CB -0.394 32.146 32.500 0.067 0.000 0.713 133 K HN 0.530 nan 8.250 nan 0.000 0.443 134 D N -0.109 120.320 120.400 0.048 0.000 2.104 134 D HA -0.159 4.482 4.640 0.001 0.000 0.194 134 D C 1.934 178.275 176.300 0.069 0.000 0.994 134 D CA 1.440 55.471 54.000 0.052 0.000 0.830 134 D CB 0.138 40.970 40.800 0.053 0.000 0.959 134 D HN 0.203 nan 8.370 nan 0.000 0.452 135 R N -0.230 120.336 120.500 0.110 0.000 2.081 135 R HA -0.055 4.286 4.340 0.001 0.000 0.235 135 R C 2.593 179.033 176.300 0.233 0.000 1.131 135 R CA 1.236 57.449 56.100 0.187 0.000 0.960 135 R CB -0.372 30.101 30.300 0.289 0.000 0.856 135 R HN 0.350 nan 8.270 nan 0.000 0.436 136 I N 0.815 121.450 120.570 0.108 0.000 2.226 136 I HA -0.266 3.905 4.170 0.001 0.000 0.245 136 I C 2.446 178.518 176.117 -0.076 0.000 1.100 136 I CA 1.085 62.342 61.300 -0.072 0.000 1.374 136 I CB -0.181 37.630 38.000 -0.316 0.000 1.057 136 I HN 0.017 nan 8.210 nan 0.000 0.413 137 K N 1.700 122.055 120.400 -0.074 0.000 2.057 137 K HA -0.178 4.143 4.320 0.001 0.000 0.207 137 K C 1.932 178.561 176.600 0.048 0.000 1.049 137 K CA 1.667 57.938 56.287 -0.027 0.000 0.931 137 K CB -0.153 32.350 32.500 0.006 0.000 0.714 137 K HN 0.146 nan 8.250 nan 0.000 0.440 138 K N -0.388 120.053 120.400 0.069 0.000 2.097 138 K HA -0.078 4.242 4.320 0.001 0.000 0.206 138 K C 2.088 178.746 176.600 0.098 0.000 1.049 138 K CA 1.272 57.611 56.287 0.085 0.000 0.933 138 K CB -0.230 32.317 32.500 0.078 0.000 0.717 138 K HN 0.239 nan 8.250 nan 0.000 0.442 139 A N 1.671 124.560 122.820 0.113 0.000 1.898 139 A HA -0.227 4.094 4.320 0.001 0.000 0.216 139 A C 2.006 179.634 177.584 0.074 0.000 1.181 139 A CA 1.739 53.845 52.037 0.115 0.000 0.620 139 A CB -0.502 18.610 19.000 0.185 0.000 0.819 139 A HN 0.344 nan 8.150 nan 0.000 0.442 140 D N -0.774 119.664 120.400 0.062 0.000 2.117 140 D HA -0.134 4.507 4.640 0.001 0.000 0.197 140 D C 1.696 178.080 176.300 0.141 0.000 0.987 140 D CA 1.868 55.928 54.000 0.101 0.000 0.829 140 D CB 0.035 40.909 40.800 0.123 0.000 0.961 140 D HN 0.372 nan 8.370 nan 0.000 0.460 141 T N 0.138 114.768 114.554 0.127 0.000 2.821 141 T HA -0.076 4.275 4.350 0.001 0.000 0.267 141 T C 2.128 176.907 174.700 0.131 0.000 1.046 141 T CA 0.634 62.822 62.100 0.147 0.000 1.139 141 T CB -0.071 68.914 68.868 0.195 0.000 0.871 141 T HN 0.012 nan 8.240 nan 0.000 0.454 142 V N 1.728 121.726 119.914 0.140 0.000 2.358 142 V HA -0.138 3.983 4.120 0.001 0.000 0.246 142 V C 2.902 179.160 176.094 0.273 0.000 1.047 142 V CA 1.604 64.014 62.300 0.184 0.000 1.035 142 V CB -1.204 30.739 31.823 0.200 0.000 0.658 142 V HN 0.512 nan 8.190 nan 0.000 0.452 143 A N 0.205 123.129 122.820 0.173 0.000 1.908 143 A HA -0.179 4.142 4.320 0.001 0.000 0.218 143 A C 2.451 180.163 177.584 0.213 0.000 1.181 143 A CA 2.256 54.381 52.037 0.147 0.000 0.627 143 A CB -0.880 18.138 19.000 0.030 0.000 0.818 143 A HN 0.584 nan 8.150 nan 0.000 0.445 144 A N -1.196 121.691 122.820 0.111 0.000 1.908 144 A HA -0.107 4.214 4.320 0.001 0.000 0.218 144 A C 2.066 179.430 177.584 -0.367 0.000 1.181 144 A CA 1.696 53.658 52.037 -0.126 0.000 0.627 144 A CB -0.762 17.905 19.000 -0.556 0.000 0.818 144 A HN 0.749 nan 8.150 nan 0.000 0.445 145 F N -0.421 119.292 119.950 -0.394 0.000 2.095 145 F HA -0.179 4.348 4.527 0.001 0.000 0.298 145 F C 1.892 177.545 175.800 -0.245 0.000 1.104 145 F CA 1.967 59.798 58.000 -0.281 0.000 1.232 145 F CB -0.329 38.512 39.000 -0.266 0.000 0.987 145 F HN 0.210 nan 8.300 nan 0.000 0.475 146 F N 1.064 121.127 119.950 0.189 0.000 2.146 146 F HA -0.113 4.415 4.527 0.001 0.000 0.298 146 F C 2.381 178.130 175.800 -0.085 0.000 1.096 146 F CA 1.731 59.810 58.000 0.131 0.000 1.275 146 F CB -0.940 38.279 39.000 0.365 0.000 1.008 146 F HN 0.039 nan 8.300 nan 0.000 0.480 147 E N 0.067 120.282 120.200 0.025 0.000 2.072 147 E HA -0.161 4.189 4.350 0.001 0.000 0.191 147 E C 2.416 178.695 176.600 -0.535 0.000 0.985 147 E CA 0.995 57.243 56.400 -0.253 0.000 0.801 147 E CB -0.369 29.275 29.700 -0.094 0.000 0.750 147 E HN 0.354 nan 8.360 nan 0.000 0.452 148 A N 1.234 123.701 122.820 -0.588 0.000 1.902 148 A HA -0.202 4.119 4.320 0.001 0.000 0.217 148 A C 2.462 179.875 177.584 -0.286 0.000 1.181 148 A CA 2.203 53.846 52.037 -0.657 0.000 0.623 148 A CB -0.979 17.730 19.000 -0.485 0.000 0.818 148 A HN 0.404 nan 8.150 nan 0.000 0.443 149 T N -2.853 111.503 114.554 -0.331 0.000 2.894 149 T HA -0.010 4.340 4.350 0.001 0.000 0.258 149 T C 1.570 176.181 174.700 -0.149 0.000 1.043 149 T CA 1.144 63.098 62.100 -0.243 0.000 1.141 149 T CB -0.187 68.444 68.868 -0.395 0.000 0.873 149 T HN 0.389 nan 8.240 nan 0.000 0.449 150 E N 1.133 121.260 120.200 -0.122 0.000 2.158 150 E HA 0.183 4.534 4.350 0.001 0.000 0.191 150 E C 2.140 178.675 176.600 -0.109 0.000 0.982 150 E CA 0.656 57.018 56.400 -0.062 0.000 0.823 150 E CB 0.036 29.747 29.700 0.018 0.000 0.766 150 E HN 0.537 nan 8.360 nan 0.000 0.468 151 L N -1.016 120.083 121.223 -0.207 0.000 2.526 151 L HA 0.290 4.631 4.340 0.001 0.000 0.210 151 L C 1.852 178.575 176.870 -0.244 0.000 1.048 151 L CA 0.589 55.297 54.840 -0.220 0.000 0.852 151 L CB 0.085 41.951 42.059 -0.322 0.000 1.128 151 L HN -0.109 nan 8.230 nan 0.000 0.482 152 A N -0.204 122.397 122.820 -0.365 0.000 2.423 152 A HA 0.482 4.802 4.320 0.001 0.000 0.246 152 A C 1.493 178.910 177.584 -0.278 0.000 1.278 152 A CA 0.554 52.386 52.037 -0.341 0.000 0.903 152 A CB -0.193 18.395 19.000 -0.687 0.000 0.997 152 A HN 0.496 nan 8.150 nan 0.000 0.510 153 G N -1.406 107.256 108.800 -0.229 0.000 2.176 153 G HA2 -0.263 3.698 3.960 0.001 0.000 0.253 153 G HA3 -0.263 3.698 3.960 0.001 0.000 0.253 153 G C -0.027 174.689 174.900 -0.308 0.000 0.979 153 G CA 0.161 45.105 45.100 -0.260 0.000 0.641 153 G HN 0.339 nan 8.290 nan 0.000 0.530 154 F N 2.340 122.202 119.950 -0.147 0.000 2.399 154 F HA 0.547 5.074 4.527 0.001 0.000 0.342 154 F C 1.459 177.189 175.800 -0.118 0.000 1.106 154 F CA 0.122 58.069 58.000 -0.089 0.000 1.196 154 F CB 1.198 40.170 39.000 -0.046 0.000 1.163 154 F HN 0.266 nan 8.300 nan 0.000 0.547 155 S N -0.098 115.652 115.700 0.084 0.000 2.608 155 S HA 0.094 4.565 4.470 0.001 0.000 0.261 155 S C 1.321 175.905 174.600 -0.027 0.000 1.314 155 S CA -0.088 58.115 58.200 0.005 0.000 0.992 155 S CB 1.007 64.204 63.200 -0.004 0.000 0.935 155 S HN 0.803 nan 8.310 nan 0.000 0.564 156 T N -1.084 113.446 114.554 -0.040 0.000 2.759 156 T HA -0.103 4.248 4.350 0.001 0.000 0.269 156 T C 1.967 176.665 174.700 -0.003 0.000 1.042 156 T CA 1.187 63.272 62.100 -0.025 0.000 1.140 156 T CB -1.115 67.778 68.868 0.041 0.000 0.864 156 T HN 0.906 nan 8.240 nan 0.000 0.455 157 A N 1.836 124.638 122.820 -0.030 0.000 1.898 157 A HA -0.065 4.255 4.320 0.001 0.000 0.216 157 A C 2.333 179.811 177.584 -0.177 0.000 1.181 157 A CA 1.587 53.583 52.037 -0.069 0.000 0.620 157 A CB -0.682 18.280 19.000 -0.063 0.000 0.819 157 A HN 0.657 nan 8.150 nan 0.000 0.442 158 E N -0.263 119.829 120.200 -0.180 0.000 2.051 158 E HA -0.119 4.232 4.350 0.001 0.000 0.192 158 E C 2.351 178.621 176.600 -0.550 0.000 0.991 158 E CA 1.029 57.185 56.400 -0.406 0.000 0.799 158 E CB -0.298 29.446 29.700 0.073 0.000 0.748 158 E HN 0.602 nan 8.360 nan 0.000 0.449 159 A N 1.168 123.885 122.820 -0.172 0.000 1.933 159 A HA -0.282 4.039 4.320 0.001 0.000 0.218 159 A C 2.125 179.811 177.584 0.169 0.000 1.175 159 A CA 1.758 53.789 52.037 -0.009 0.000 0.628 159 A CB -0.555 18.238 19.000 -0.346 0.000 0.814 159 A HN 0.252 nan 8.150 nan 0.000 0.444 160 Q N -0.520 119.372 119.800 0.152 0.000 2.084 160 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 160 Q C 2.054 178.016 176.000 -0.062 0.000 0.978 160 Q CA 2.089 57.977 55.803 0.141 0.000 0.844 160 Q CB -0.126 28.661 28.738 0.081 0.000 0.898 160 Q HN 0.510 nan 8.270 nan 0.000 0.426 161 K N -0.374 119.860 120.400 -0.278 0.000 2.026 161 K HA -0.129 4.192 4.320 0.001 0.000 0.208 161 K C 1.512 177.926 176.600 -0.311 0.000 1.048 161 K CA 1.643 57.712 56.287 -0.363 0.000 0.929 161 K CB -0.163 31.975 32.500 -0.603 0.000 0.713 161 K HN 0.217 nan 8.250 nan 0.000 0.439 162 F N -1.405 118.324 119.950 -0.368 0.000 2.335 162 F HA 0.126 4.653 4.527 0.001 0.000 0.296 162 F C 1.264 176.616 175.800 -0.746 0.000 1.091 162 F CA 0.547 58.110 58.000 -0.729 0.000 1.399 162 F CB -0.163 38.056 39.000 -1.302 0.000 1.067 162 F HN -0.053 nan 8.300 nan 0.000 0.520 163 F N -0.731 119.340 119.950 0.202 0.000 2.784 163 F HA 0.550 5.078 4.527 0.001 0.000 0.323 163 F C 1.247 177.109 175.800 0.104 0.000 1.085 163 F CA -0.190 57.915 58.000 0.176 0.000 1.196 163 F CB -0.359 38.789 39.000 0.247 0.000 1.053 163 F HN -0.024 nan 8.300 nan 0.000 0.578 164 G N 1.588 110.498 108.800 0.182 0.000 2.733 164 G HA2 -0.131 3.829 3.960 0.001 0.000 0.686 164 G HA3 -0.131 3.829 3.960 0.001 0.000 0.686 164 G C -1.267 173.575 174.900 -0.097 0.000 1.373 164 G CA -0.995 44.133 45.100 0.047 0.000 0.838 164 G HN 0.159 nan 8.290 nan 0.000 0.588 165 L N 2.797 123.902 121.223 -0.196 0.000 2.313 165 L HA 0.596 4.937 4.340 0.001 0.000 0.282 165 L C -1.346 175.275 176.870 -0.415 0.000 1.092 165 L CA -1.488 53.089 54.840 -0.439 0.000 0.831 165 L CB 0.435 42.356 42.059 -0.230 0.000 1.159 165 L HN 0.512 nan 8.230 nan 0.000 0.442 166 P HA 0.163 nan 4.420 nan 0.000 0.267 166 P C -1.243 175.977 177.300 -0.134 0.000 1.200 166 P CA -0.111 62.819 63.100 -0.284 0.000 0.772 166 P CB 0.355 31.912 31.700 -0.238 0.000 0.855 167 R N 1.506 121.982 120.500 -0.041 0.000 2.409 167 R HA 0.475 4.816 4.340 0.001 0.000 0.313 167 R C 0.642 176.956 176.300 0.023 0.000 0.953 167 R CA 0.102 56.194 56.100 -0.014 0.000 0.849 167 R CB 0.174 30.463 30.300 -0.018 0.000 1.171 167 R HN 0.737 nan 8.270 nan 0.000 0.458 168 G N 4.184 113.005 108.800 0.034 0.000 2.162 168 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 168 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 168 G C -0.089 174.853 174.900 0.069 0.000 0.976 168 G CA 0.238 45.363 45.100 0.041 0.000 0.655 168 G HN 0.463 nan 8.290 nan 0.000 0.533 169 I N 1.783 122.429 120.570 0.128 0.000 2.404 169 I HA 0.580 4.750 4.170 0.001 0.000 0.293 169 I C 0.664 176.916 176.117 0.226 0.000 0.992 169 I CA -0.199 61.214 61.300 0.189 0.000 1.149 169 I CB 1.219 39.399 38.000 0.300 0.000 1.315 169 I HN 0.294 nan 8.210 nan 0.000 0.446 170 T N 2.511 117.086 114.554 0.035 0.000 2.916 170 T HA 0.415 4.766 4.350 0.001 0.000 0.292 170 T C 0.890 175.263 174.700 -0.543 0.000 1.055 170 T CA -0.800 61.245 62.100 -0.092 0.000 1.009 170 T CB 2.569 71.401 68.868 -0.061 0.000 1.118 170 T HN 0.579 nan 8.240 nan 0.000 0.497 171 R N 0.825 120.961 120.500 -0.607 0.000 2.193 171 R HA -0.113 4.228 4.340 0.001 0.000 0.229 171 R C 1.052 176.822 176.300 -0.883 0.000 1.110 171 R CA 2.136 57.672 56.100 -0.941 0.000 0.988 171 R CB -0.855 29.229 30.300 -0.360 0.000 0.871 171 R HN 0.907 nan 8.270 nan 0.000 0.458 172 D N -0.817 119.278 120.400 -0.508 0.000 2.371 172 D HA -0.139 4.502 4.640 0.001 0.000 0.221 172 D C 1.605 177.685 176.300 -0.366 0.000 0.986 172 D CA 0.730 54.518 54.000 -0.353 0.000 0.899 172 D CB -0.268 40.418 40.800 -0.190 0.000 0.902 172 D HN 0.269 nan 8.370 nan 0.000 0.530 173 M N -0.554 118.737 119.600 -0.515 0.000 2.562 173 M HA 0.159 4.640 4.480 0.001 0.000 0.257 173 M C -0.408 175.825 176.300 -0.111 0.000 1.099 173 M CA 0.444 55.594 55.300 -0.250 0.000 1.099 173 M CB -0.114 32.439 32.600 -0.079 0.000 1.427 173 M HN 0.107 nan 8.290 nan 0.000 0.489 174 F N -3.249 116.658 119.950 -0.072 0.000 2.831 174 F HA 0.499 5.027 4.527 0.001 0.000 0.318 174 F C -1.550 174.244 175.800 -0.009 0.000 1.174 174 F CA -1.938 56.044 58.000 -0.030 0.000 0.918 174 F CB 0.667 39.655 39.000 -0.021 0.000 1.364 174 F HN -0.277 nan 8.300 nan 0.000 0.475 175 D N 1.483 122.087 120.400 0.341 0.000 2.392 175 D HA 0.329 4.970 4.640 0.001 0.000 0.228 175 D C 0.224 176.738 176.300 0.357 0.000 1.074 175 D CA 0.083 54.226 54.000 0.237 0.000 0.838 175 D CB 2.672 43.570 40.800 0.164 0.000 1.067 175 D HN 0.610 nan 8.370 nan 0.000 0.511 176 I N 2.401 123.165 120.570 0.323 0.000 3.526 176 I HA 0.112 4.282 4.170 0.001 0.000 0.294 176 I C 0.638 176.940 176.117 0.308 0.000 1.229 176 I CA 0.137 61.652 61.300 0.360 0.000 1.408 176 I CB 0.507 38.678 38.000 0.284 0.000 1.127 176 I HN 0.304 nan 8.210 nan 0.000 0.439 177 I N 3.907 124.608 120.570 0.219 0.000 2.668 177 I HA 0.048 4.218 4.170 0.001 0.000 0.285 177 I C -1.942 174.336 176.117 0.267 0.000 1.168 177 I CA -1.377 60.040 61.300 0.195 0.000 1.424 177 I CB -0.092 37.985 38.000 0.128 0.000 1.377 177 I HN 0.026 nan 8.210 nan 0.000 0.560 178 P HA 0.122 nan 4.420 nan 0.000 0.267 178 P C -0.670 176.736 177.300 0.177 0.000 1.209 178 P CA 0.055 63.362 63.100 0.346 0.000 0.763 178 P CB 0.410 32.333 31.700 0.373 0.000 0.816 179 L N 6.381 127.646 121.223 0.071 0.000 2.375 179 L HA 0.396 4.737 4.340 0.001 0.000 0.271 179 L C -1.887 174.880 176.870 -0.172 0.000 1.107 179 L CA -2.289 52.517 54.840 -0.057 0.000 0.806 179 L CB 0.459 42.490 42.059 -0.047 0.000 1.146 179 L HN 0.207 nan 8.230 nan 0.000 0.447 180 P HA 0.059 nan 4.420 nan 0.000 0.268 180 P C 0.299 177.494 177.300 -0.174 0.000 1.208 180 P CA -0.033 62.800 63.100 -0.445 0.000 0.777 180 P CB 0.643 32.034 31.700 -0.516 0.000 0.875 181 S N 0.968 116.607 115.700 -0.100 0.000 2.365 181 S HA -0.197 4.274 4.470 0.001 0.000 0.225 181 S C 1.856 176.388 174.600 -0.114 0.000 1.039 181 S CA 2.294 60.431 58.200 -0.104 0.000 1.033 181 S CB -1.320 61.821 63.200 -0.098 0.000 0.887 181 S HN 0.759 nan 8.310 nan 0.000 0.447 182 T N 0.353 114.850 114.554 -0.095 0.000 2.788 182 T HA -0.107 4.244 4.350 0.001 0.000 0.268 182 T C 1.674 176.339 174.700 -0.058 0.000 1.044 182 T CA 1.594 63.651 62.100 -0.073 0.000 1.139 182 T CB -0.337 68.503 68.868 -0.047 0.000 0.867 182 T HN 0.360 nan 8.240 nan 0.000 0.454 183 E N 1.929 122.088 120.200 -0.068 0.000 2.112 183 E HA 0.230 4.581 4.350 0.001 0.000 0.190 183 E C 2.329 178.910 176.600 -0.032 0.000 0.979 183 E CA 1.073 57.446 56.400 -0.046 0.000 0.814 183 E CB -0.824 28.842 29.700 -0.057 0.000 0.762 183 E HN 0.553 nan 8.360 nan 0.000 0.460 184 A N 0.676 123.463 122.820 -0.055 0.000 1.933 184 A HA -0.262 4.058 4.320 0.001 0.000 0.218 184 A C 2.237 179.819 177.584 -0.003 0.000 1.175 184 A CA 1.857 53.869 52.037 -0.041 0.000 0.628 184 A CB -0.719 18.223 19.000 -0.097 0.000 0.814 184 A HN 0.436 nan 8.150 nan 0.000 0.444 185 Q N -0.592 119.184 119.800 -0.040 0.000 2.050 185 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 185 Q C 2.379 178.416 176.000 0.061 0.000 0.980 185 Q CA 1.726 57.518 55.803 -0.017 0.000 0.840 185 Q CB -0.185 28.507 28.738 -0.076 0.000 0.898 185 Q HN 0.675 nan 8.270 nan 0.000 0.424 186 R N 0.003 120.522 120.500 0.032 0.000 2.083 186 R HA -0.147 4.194 4.340 0.001 0.000 0.237 186 R C 2.300 178.635 176.300 0.059 0.000 1.137 186 R CA 1.475 57.600 56.100 0.041 0.000 0.951 186 R CB -0.252 30.059 30.300 0.019 0.000 0.851 186 R HN 0.342 nan 8.270 nan 0.000 0.434 187 L N -0.338 120.922 121.223 0.061 0.000 2.093 187 L HA -0.142 4.199 4.340 0.001 0.000 0.208 187 L C 2.338 179.259 176.870 0.085 0.000 1.085 187 L CA 0.996 55.872 54.840 0.059 0.000 0.755 187 L CB -0.449 41.641 42.059 0.052 0.000 0.904 187 L HN 0.211 nan 8.230 nan 0.000 0.435 188 F N 0.886 120.823 119.950 -0.022 0.000 2.102 188 F HA -0.231 4.297 4.527 0.002 0.000 0.298 188 F C 2.287 178.091 175.800 0.006 0.000 1.105 188 F CA 1.585 59.573 58.000 -0.021 0.000 1.239 188 F CB -0.069 38.900 39.000 -0.052 0.000 0.991 188 F HN -0.123 nan 8.300 nan 0.000 0.474 189 I N 0.220 120.888 120.570 0.164 0.000 2.226 189 I HA -0.311 3.859 4.170 0.001 0.000 0.245 189 I C 2.696 178.840 176.117 0.045 0.000 1.100 189 I CA 1.177 62.528 61.300 0.084 0.000 1.374 189 I CB -0.913 37.146 38.000 0.098 0.000 1.057 189 I HN 0.254 nan 8.210 nan 0.000 0.413 190 A N 0.678 123.513 122.820 0.024 0.000 1.908 190 A HA -0.268 4.053 4.320 0.001 0.000 0.218 190 A C 2.340 179.899 177.584 -0.042 0.000 1.181 190 A CA 2.001 54.039 52.037 0.001 0.000 0.627 190 A CB -0.519 18.483 19.000 0.003 0.000 0.818 190 A HN 0.279 nan 8.150 nan 0.000 0.445 191 R N -1.000 119.451 120.500 -0.081 0.000 2.092 191 R HA -0.055 4.285 4.340 0.001 0.000 0.231 191 R C 1.759 177.952 176.300 -0.179 0.000 1.119 191 R CA 1.682 57.706 56.100 -0.127 0.000 0.970 191 R CB -1.019 29.196 30.300 -0.141 0.000 0.864 191 R HN 0.508 nan 8.270 nan 0.000 0.440 192 F N 1.398 121.116 119.950 -0.387 0.000 2.095 192 F HA -0.177 4.351 4.527 0.002 0.000 0.298 192 F C 1.680 177.325 175.800 -0.258 0.000 1.104 192 F CA 2.093 59.851 58.000 -0.404 0.000 1.232 192 F CB -0.161 38.537 39.000 -0.502 0.000 0.987 192 F HN 0.143 nan 8.300 nan 0.000 0.475 193 E N 0.207 120.333 120.200 -0.124 0.000 2.106 193 E HA -0.160 4.191 4.350 0.001 0.000 0.192 193 E C 2.382 178.856 176.600 -0.211 0.000 0.984 193 E CA 0.880 57.179 56.400 -0.168 0.000 0.806 193 E CB -0.412 29.288 29.700 0.000 0.000 0.750 193 E HN 0.526 nan 8.360 nan 0.000 0.458 194 A N 1.236 123.958 122.820 -0.163 0.000 1.902 194 A HA -0.177 4.143 4.320 0.001 0.000 0.217 194 A C 2.166 179.644 177.584 -0.177 0.000 1.181 194 A CA 1.124 53.079 52.037 -0.137 0.000 0.623 194 A CB -0.567 18.375 19.000 -0.098 0.000 0.818 194 A HN 0.138 nan 8.150 nan 0.000 0.443 195 I N -0.474 119.950 120.570 -0.244 0.000 2.315 195 I HA -0.194 3.976 4.170 0.001 0.000 0.248 195 I C 2.408 178.343 176.117 -0.303 0.000 1.117 195 I CA 1.053 62.201 61.300 -0.254 0.000 1.404 195 I CB -0.353 37.480 38.000 -0.278 0.000 1.071 195 I HN 0.273 nan 8.210 nan 0.000 0.419 196 E N 0.607 120.537 120.200 -0.450 0.000 2.085 196 E HA -0.190 4.161 4.350 0.001 0.000 0.194 196 E C 2.254 178.723 176.600 -0.218 0.000 0.994 196 E CA 1.796 57.956 56.400 -0.399 0.000 0.801 196 E CB -0.522 28.873 29.700 -0.508 0.000 0.743 196 E HN 0.454 nan 8.360 nan 0.000 0.453 197 T N 1.932 116.379 114.554 -0.179 0.000 2.720 197 T HA -0.110 4.241 4.350 0.001 0.000 0.268 197 T C 2.134 176.777 174.700 -0.095 0.000 1.037 197 T CA 0.850 62.883 62.100 -0.111 0.000 1.144 197 T CB -0.240 68.574 68.868 -0.090 0.000 0.864 197 T HN 0.100 nan 8.240 nan 0.000 0.444 198 L N 0.292 121.452 121.223 -0.105 0.000 2.083 198 L HA -0.087 4.254 4.340 0.001 0.000 0.209 198 L C 2.882 179.706 176.870 -0.076 0.000 1.083 198 L CA 1.318 56.109 54.840 -0.081 0.000 0.752 198 L CB -0.449 41.562 42.059 -0.080 0.000 0.899 198 L HN 0.179 nan 8.230 nan 0.000 0.433 199 R N -0.710 119.730 120.500 -0.099 0.000 2.081 199 R HA -0.121 4.219 4.340 0.001 0.000 0.235 199 R C 2.231 178.495 176.300 -0.061 0.000 1.131 199 R CA 1.200 57.250 56.100 -0.083 0.000 0.960 199 R CB -0.453 29.781 30.300 -0.109 0.000 0.856 199 R HN 0.182 nan 8.270 nan 0.000 0.436 200 V N 0.459 120.335 119.914 -0.064 0.000 2.427 200 V HA -0.221 3.899 4.120 0.001 0.000 0.248 200 V C 2.120 178.192 176.094 -0.036 0.000 1.051 200 V CA 2.053 64.327 62.300 -0.044 0.000 1.048 200 V CB -0.483 31.313 31.823 -0.044 0.000 0.666 200 V HN 0.399 nan 8.190 nan 0.000 0.456 201 T N -0.109 114.421 114.554 -0.040 0.000 2.708 201 T HA -0.242 4.109 4.350 0.001 0.000 0.266 201 T C 2.118 176.802 174.700 -0.027 0.000 1.037 201 T CA 1.984 64.065 62.100 -0.032 0.000 1.146 201 T CB -0.249 68.598 68.868 -0.035 0.000 0.865 201 T HN 0.311 nan 8.240 nan 0.000 0.435 202 R N 1.107 121.589 120.500 -0.029 0.000 2.075 202 R HA -0.024 4.317 4.340 0.001 0.000 0.232 202 R C 2.332 178.621 176.300 -0.018 0.000 1.126 202 R CA 1.855 57.941 56.100 -0.023 0.000 0.963 202 R CB -1.133 29.153 30.300 -0.024 0.000 0.858 202 R HN 0.291 nan 8.270 nan 0.000 0.435 203 T N -0.248 114.293 114.554 -0.021 0.000 2.904 203 T HA 0.195 4.546 4.350 0.001 0.000 0.267 203 T C 0.946 175.638 174.700 -0.013 0.000 1.059 203 T CA 1.063 63.154 62.100 -0.015 0.000 1.137 203 T CB -0.630 68.229 68.868 -0.016 0.000 0.879 203 T HN 0.646 nan 8.240 nan 0.000 0.467 204 G N 0.450 109.241 108.800 -0.015 0.000 2.642 204 G HA2 0.074 4.034 3.960 0.001 0.000 0.231 204 G HA3 0.074 4.034 3.960 0.001 0.000 0.231 204 G C 0.207 175.101 174.900 -0.010 0.000 1.338 204 G CA -0.647 44.445 45.100 -0.012 0.000 0.883 204 G HN 0.696 nan 8.290 nan 0.000 0.570 205 G N 0.000 108.795 108.800 -0.008 0.000 5.446 205 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 205 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 205 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925