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 1jgv_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVVMTQSPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 V N 2.141 122.058 119.914 0.006 0.000 2.385 2 V HA 0.299 4.466 4.120 0.079 0.000 0.269 2 V C 0.662 176.770 176.094 0.023 0.000 1.043 2 V CA -0.756 61.554 62.300 0.017 0.000 0.906 2 V CB 1.380 33.242 31.823 0.065 0.000 0.995 2 V HN 0.310 nan 8.190 nan 0.000 0.467 3 V N 6.575 126.505 119.914 0.026 0.000 2.498 3 V HA 0.396 4.563 4.120 0.079 0.000 0.279 3 V C 0.245 176.367 176.094 0.046 0.000 1.048 3 V CA -0.364 61.958 62.300 0.036 0.000 0.967 3 V CB 1.359 33.202 31.823 0.034 0.000 0.988 3 V HN 0.717 nan 8.190 nan 0.000 0.473 4 M N 3.900 123.533 119.600 0.055 0.000 2.167 4 M HA 0.410 4.938 4.480 0.079 0.000 0.333 4 M C -0.281 176.067 176.300 0.081 0.000 1.030 4 M CA -0.197 55.139 55.300 0.059 0.000 0.963 4 M CB 1.340 33.965 32.600 0.041 0.000 1.589 4 M HN 0.561 nan 8.290 nan 0.000 0.431 5 T N 3.806 118.411 114.554 0.085 0.000 2.772 5 T HA 0.486 4.884 4.350 0.079 0.000 0.288 5 T C -0.014 174.753 174.700 0.113 0.000 0.994 5 T CA -0.634 61.521 62.100 0.090 0.000 0.951 5 T CB 1.251 70.164 68.868 0.075 0.000 0.933 5 T HN 0.491 nan 8.240 nan 0.000 0.447 6 Q N 1.663 121.536 119.800 0.121 0.000 2.245 6 Q HA 0.699 5.086 4.340 0.079 0.000 0.256 6 Q C -0.680 175.391 176.000 0.118 0.000 0.942 6 Q CA -0.814 55.081 55.803 0.154 0.000 0.896 6 Q CB 1.741 30.588 28.738 0.182 0.000 1.272 6 Q HN 0.530 nan 8.270 nan 0.000 0.442 7 S N 2.611 118.386 115.700 0.125 0.000 2.614 7 S HA 0.547 5.064 4.470 0.079 0.000 0.288 7 S C -2.489 172.155 174.600 0.074 0.000 1.137 7 S CA -1.014 57.235 58.200 0.082 0.000 0.992 7 S CB 1.821 65.062 63.200 0.068 0.000 1.026 7 S HN 0.465 nan 8.310 nan 0.000 0.486 8 P HA 0.451 nan 4.420 nan 0.000 0.284 8 P C 0.267 177.588 177.300 0.035 0.000 1.292 8 P CA -0.766 62.354 63.100 0.033 0.000 0.800 8 P CB 1.011 32.721 31.700 0.017 0.000 1.188 9 L N -1.167 120.067 121.223 0.018 0.000 2.240 9 L HA 0.067 4.454 4.340 0.079 0.000 0.211 9 L C 1.452 178.324 176.870 0.003 0.000 1.106 9 L CA 1.250 56.095 54.840 0.008 0.000 0.793 9 L CB -0.279 41.774 42.059 -0.010 0.000 0.927 9 L HN 0.382 nan 8.230 nan 0.000 0.446 10 S N -0.104 115.598 115.700 0.002 0.000 2.614 10 S HA 0.538 5.055 4.470 0.079 0.000 0.288 10 S C -1.248 173.366 174.600 0.023 0.000 1.137 10 S CA -0.566 57.641 58.200 0.012 0.000 0.992 10 S CB 1.662 64.851 63.200 -0.018 0.000 1.026 10 S HN 0.029 nan 8.310 nan 0.000 0.486 11 L N 7.295 128.543 121.223 0.042 0.000 2.401 11 L HA 0.635 5.023 4.340 0.079 0.000 0.263 11 L C -2.536 174.371 176.870 0.062 0.000 1.004 11 L CA -1.694 53.167 54.840 0.036 0.000 0.881 11 L CB 1.849 43.913 42.059 0.009 0.000 1.219 11 L HN 0.423 nan 8.230 nan 0.000 0.441 12 P HA 0.386 nan 4.420 nan 0.000 0.285 12 P C -1.102 176.246 177.300 0.080 0.000 1.259 12 P CA -0.146 63.029 63.100 0.126 0.000 0.794 12 P CB 1.799 33.618 31.700 0.198 0.000 0.940 13 V N -0.204 119.749 119.914 0.065 0.000 3.181 13 V HA 0.684 4.851 4.120 0.079 0.000 0.308 13 V C -0.509 175.596 176.094 0.019 0.000 1.214 13 V CA -0.924 61.393 62.300 0.028 0.000 1.053 13 V CB 1.803 33.627 31.823 0.002 0.000 1.069 13 V HN 0.430 nan 8.190 nan 0.000 0.441 14 S N 1.856 117.557 115.700 0.001 0.000 2.565 14 S HA 0.702 5.220 4.470 0.079 0.000 0.290 14 S C -0.236 174.355 174.600 -0.015 0.000 1.150 14 S CA -0.677 57.518 58.200 -0.010 0.000 1.058 14 S CB 1.278 64.470 63.200 -0.013 0.000 1.032 14 S HN 0.744 nan 8.310 nan 0.000 0.510 15 L N 2.378 123.592 121.223 -0.015 0.000 2.540 15 L HA 0.291 4.678 4.340 0.079 0.000 0.276 15 L C 1.512 178.368 176.870 -0.024 0.000 1.212 15 L CA 0.646 55.475 54.840 -0.017 0.000 0.893 15 L CB -0.271 41.780 42.059 -0.013 0.000 1.138 15 L HN 1.119 nan 8.230 nan 0.000 0.491 16 G N 1.741 110.521 108.800 -0.033 0.000 2.232 16 G HA2 -0.208 3.800 3.960 0.079 0.000 0.226 16 G HA3 -0.208 3.800 3.960 0.079 0.000 0.226 16 G C 0.104 174.976 174.900 -0.046 0.000 0.996 16 G CA -0.286 44.791 45.100 -0.038 0.000 0.626 16 G HN 0.590 nan 8.290 nan 0.000 0.509 17 D N 0.591 120.964 120.400 -0.045 0.000 2.377 17 D HA 0.522 5.209 4.640 0.079 0.000 0.245 17 D C 0.807 177.063 176.300 -0.072 0.000 1.196 17 D CA 0.218 54.188 54.000 -0.049 0.000 0.962 17 D CB 0.771 41.548 40.800 -0.038 0.000 1.127 17 D HN 0.657 nan 8.370 nan 0.000 0.471 18 Q N -0.285 119.470 119.800 -0.074 0.000 2.230 18 Q HA 0.611 4.999 4.340 0.079 0.000 0.248 18 Q C -1.649 174.291 176.000 -0.100 0.000 0.915 18 Q CA -0.735 55.010 55.803 -0.097 0.000 0.900 18 Q CB 1.466 30.154 28.738 -0.083 0.000 1.229 18 Q HN 0.388 nan 8.270 nan 0.000 0.439 19 A N 2.330 125.068 122.820 -0.137 0.000 2.475 19 A HA 0.778 5.145 4.320 0.079 0.000 0.301 19 A C -1.191 176.292 177.584 -0.168 0.000 1.059 19 A CA -0.728 51.224 52.037 -0.141 0.000 0.710 19 A CB 2.254 21.155 19.000 -0.165 0.000 1.288 19 A HN 0.663 nan 8.150 nan 0.000 0.408 20 S N 0.885 116.499 115.700 -0.144 0.000 2.672 20 S HA 0.610 5.128 4.470 0.079 0.000 0.291 20 S C -0.873 173.648 174.600 -0.131 0.000 1.145 20 S CA -0.254 57.858 58.200 -0.147 0.000 1.013 20 S CB 0.792 63.936 63.200 -0.094 0.000 1.017 20 S HN 0.541 nan 8.310 nan 0.000 0.487 21 I N 2.198 122.656 120.570 -0.186 0.000 2.474 21 I HA 0.457 4.675 4.170 0.079 0.000 0.294 21 I C 0.006 176.142 176.117 0.032 0.000 1.005 21 I CA -0.429 60.812 61.300 -0.098 0.000 1.113 21 I CB 2.096 39.992 38.000 -0.172 0.000 1.289 21 I HN 0.428 nan 8.210 nan 0.000 0.436 22 S N 3.941 119.741 115.700 0.167 0.000 2.593 22 S HA 0.572 5.089 4.470 0.079 0.000 0.297 22 S C -0.968 173.871 174.600 0.399 0.000 1.112 22 S CA -0.578 57.784 58.200 0.268 0.000 1.043 22 S CB 1.946 65.237 63.200 0.152 0.000 1.054 22 S HN 0.747 nan 8.310 nan 0.000 0.516 23 c N 3.309 122.168 118.600 0.432 0.000 2.701 23 c HA 0.743 5.360 4.570 0.079 0.000 0.336 23 c C -0.778 173.486 174.090 0.289 0.000 1.123 23 c CA -0.592 55.926 56.329 0.314 0.000 1.326 23 c CB 0.728 43.334 42.510 0.159 0.000 1.833 23 c HN 1.048 nan 8.230 nan 0.000 0.473 24 R N 3.698 124.315 120.500 0.195 0.000 2.621 24 R HA 0.744 5.132 4.340 0.079 0.000 0.292 24 R C -0.420 175.968 176.300 0.146 0.000 0.969 24 R CA -0.005 56.200 56.100 0.175 0.000 0.887 24 R CB 2.048 32.414 30.300 0.110 0.000 1.180 24 R HN 0.939 nan 8.270 nan 0.000 0.450 25 S N 1.262 117.063 115.700 0.168 0.000 2.593 25 S HA 0.166 4.684 4.470 0.079 0.000 0.297 25 S C 0.958 175.612 174.600 0.090 0.000 1.112 25 S CA -0.359 57.916 58.200 0.125 0.000 1.043 25 S CB 1.841 65.138 63.200 0.161 0.000 1.054 25 S HN 0.734 nan 8.310 nan 0.000 0.516 26 S N 1.484 117.221 115.700 0.062 0.000 2.428 26 S HA 0.004 4.522 4.470 0.079 0.000 0.230 26 S C 1.133 175.750 174.600 0.028 0.000 1.014 26 S CA 0.935 59.157 58.200 0.037 0.000 0.957 26 S CB -0.480 62.731 63.200 0.020 0.000 0.784 26 S HN 0.674 nan 8.310 nan 0.000 0.499 27 S N 1.260 117.002 115.700 0.071 0.000 2.590 27 S HA 0.124 4.642 4.470 0.079 0.000 0.281 27 S C 0.972 175.603 174.600 0.052 0.000 1.068 27 S CA 0.116 58.352 58.200 0.059 0.000 1.193 27 S CB -0.029 63.205 63.200 0.056 0.000 1.040 27 S HN 0.740 nan 8.310 nan 0.000 0.544 28 N N 1.817 120.557 118.700 0.065 0.000 2.461 28 N HA 0.257 5.044 4.740 0.079 0.000 0.188 28 N C 1.159 176.688 175.510 0.032 0.000 1.134 28 N CA 1.087 54.171 53.050 0.057 0.000 0.878 28 N CB -0.147 38.391 38.487 0.085 0.000 0.972 28 N HN 0.412 nan 8.380 nan 0.000 0.456 29 G N -0.944 107.867 108.800 0.018 0.000 2.217 29 G HA2 -0.277 3.731 3.960 0.079 0.000 0.246 29 G HA3 -0.277 3.731 3.960 0.079 0.000 0.246 29 G C -0.277 174.588 174.900 -0.059 0.000 0.990 29 G CA -0.064 45.031 45.100 -0.008 0.000 0.627 29 G HN 0.462 nan 8.290 nan 0.000 0.522 30 N N 0.697 119.324 118.700 -0.121 0.000 2.515 30 N HA 0.532 5.319 4.740 0.079 0.000 0.279 30 N C -0.524 174.743 175.510 -0.404 0.000 1.164 30 N CA 0.447 53.302 53.050 -0.326 0.000 0.982 30 N CB 1.129 39.259 38.487 -0.596 0.000 1.170 30 N HN 0.105 nan 8.380 nan 0.000 0.474 31 T N 2.042 116.343 114.554 -0.422 0.000 2.912 31 T HA 0.249 4.647 4.350 0.079 0.000 0.326 31 T C -0.397 174.052 174.700 -0.419 0.000 1.080 31 T CA -0.347 61.584 62.100 -0.283 0.000 1.000 31 T CB -0.292 68.538 68.868 -0.062 0.000 1.008 31 T HN 0.252 nan 8.240 nan 0.000 0.473 32 Y N 3.778 123.958 120.300 -0.200 0.000 2.667 32 Y HA 0.344 4.942 4.550 0.079 0.000 0.340 32 Y C 0.352 175.829 175.900 -0.703 0.000 1.303 32 Y CA -0.830 57.077 58.100 -0.322 0.000 1.769 32 Y CB 0.095 38.477 38.460 -0.130 0.000 1.804 32 Y HN 0.322 nan 8.280 nan 0.000 0.451 33 L N 4.280 125.036 121.223 -0.779 0.000 2.333 33 L HA 0.526 4.914 4.340 0.079 0.000 0.280 33 L C -1.097 175.219 176.870 -0.923 0.000 1.004 33 L CA -0.339 53.955 54.840 -0.910 0.000 0.820 33 L CB 0.860 42.216 42.059 -1.172 0.000 1.247 33 L HN 0.448 nan 8.230 nan 0.000 0.416 34 H N 3.036 121.915 119.070 -0.319 0.000 2.834 34 H HA 0.397 5.000 4.556 0.079 0.000 0.369 34 H C -1.610 173.511 175.328 -0.344 0.000 1.174 34 H CA -0.465 55.449 56.048 -0.224 0.000 1.165 34 H CB 1.557 31.232 29.762 -0.145 0.000 1.820 34 H HN 0.607 nan 8.280 nan 0.000 0.558 35 W N 1.061 122.362 121.300 0.003 0.000 2.656 35 W HA 0.448 5.155 4.660 0.079 0.000 0.327 35 W C -1.034 175.431 176.519 -0.091 0.000 1.041 35 W CA -0.474 56.922 57.345 0.085 0.000 1.229 35 W CB 1.144 30.682 29.460 0.129 0.000 1.397 35 W HN 0.384 nan 8.180 nan 0.000 0.479 36 Y N 2.588 123.168 120.300 0.467 0.000 2.562 36 Y HA 0.700 5.298 4.550 0.079 0.000 0.343 36 Y C -0.602 175.445 175.900 0.244 0.000 1.025 36 Y CA -1.441 56.835 58.100 0.295 0.000 1.082 36 Y CB 1.785 40.401 38.460 0.259 0.000 1.264 36 Y HN 0.191 nan 8.280 nan 0.000 0.478 37 L N 2.236 123.581 121.223 0.204 0.000 2.385 37 L HA 0.579 4.966 4.340 0.079 0.000 0.273 37 L C -1.255 175.616 176.870 0.002 0.000 0.990 37 L CA -0.546 54.220 54.840 -0.124 0.000 0.821 37 L CB 2.070 43.890 42.059 -0.397 0.000 1.279 37 L HN 0.740 nan 8.230 nan 0.000 0.412 38 Q N 3.900 123.706 119.800 0.011 0.000 2.310 38 Q HA 0.485 4.872 4.340 0.079 0.000 0.270 38 Q C -1.374 174.632 176.000 0.010 0.000 1.025 38 Q CA -0.670 55.169 55.803 0.060 0.000 0.772 38 Q CB 1.499 30.343 28.738 0.177 0.000 1.253 38 Q HN 0.694 nan 8.270 nan 0.000 0.450 39 K N 3.822 124.224 120.400 0.002 0.000 2.098 39 K HA 0.474 4.841 4.320 0.079 0.000 0.258 39 K C -2.487 174.126 176.600 0.022 0.000 0.973 39 K CA -2.017 54.275 56.287 0.008 0.000 0.898 39 K CB 1.029 33.535 32.500 0.009 0.000 1.057 39 K HN 0.436 nan 8.250 nan 0.000 0.447 40 P HA -0.090 nan 4.420 nan 0.000 0.261 40 P C 0.439 177.752 177.300 0.021 0.000 1.173 40 P CA 1.046 64.164 63.100 0.030 0.000 0.760 40 P CB 0.360 32.079 31.700 0.033 0.000 0.783 41 G N 1.643 110.454 108.800 0.018 0.000 2.189 41 G HA2 -0.269 3.739 3.960 0.079 0.000 0.267 41 G HA3 -0.269 3.739 3.960 0.079 0.000 0.267 41 G C 0.040 174.943 174.900 0.006 0.000 0.975 41 G CA 0.026 45.133 45.100 0.011 0.000 0.644 41 G HN 0.597 nan 8.290 nan 0.000 0.537 42 Q N -0.374 119.430 119.800 0.006 0.000 2.445 42 Q HA 0.686 5.073 4.340 0.079 0.000 0.281 42 Q C -0.200 175.796 176.000 -0.007 0.000 1.101 42 Q CA -0.635 55.170 55.803 0.002 0.000 0.833 42 Q CB 1.767 30.510 28.738 0.008 0.000 1.416 42 Q HN 0.208 nan 8.270 nan 0.000 0.451 43 S N 1.292 116.984 115.700 -0.013 0.000 2.669 43 S HA 0.407 4.924 4.470 0.079 0.000 0.270 43 S C -2.291 172.296 174.600 -0.022 0.000 1.225 43 S CA -0.979 57.202 58.200 -0.033 0.000 0.991 43 S CB 0.328 63.507 63.200 -0.035 0.000 0.987 43 S HN 0.354 nan 8.310 nan 0.000 0.552 44 P HA 0.244 nan 4.420 nan 0.000 0.269 44 P C -0.965 176.375 177.300 0.066 0.000 1.215 44 P CA -0.141 62.956 63.100 -0.004 0.000 0.780 44 P CB 0.360 31.980 31.700 -0.134 0.000 0.898 45 K N 1.684 122.164 120.400 0.134 0.000 2.397 45 K HA 0.422 4.789 4.320 0.079 0.000 0.253 45 K C -0.907 175.780 176.600 0.145 0.000 0.932 45 K CA -1.065 55.286 56.287 0.106 0.000 0.795 45 K CB 1.702 34.225 32.500 0.038 0.000 1.159 45 K HN 0.255 nan 8.250 nan 0.000 0.424 46 L N 4.332 125.567 121.223 0.021 0.000 2.410 46 L HA 0.136 4.523 4.340 0.079 0.000 0.273 46 L C 0.048 176.833 176.870 -0.141 0.000 1.152 46 L CA 0.535 55.221 54.840 -0.256 0.000 0.855 46 L CB 0.203 41.947 42.059 -0.526 0.000 1.129 46 L HN 0.780 nan 8.230 nan 0.000 0.463 47 L N 4.960 126.112 121.223 -0.119 0.000 2.519 47 L HA 0.331 4.718 4.340 0.079 0.000 0.194 47 L C -0.094 176.827 176.870 0.086 0.000 1.072 47 L CA -0.018 54.799 54.840 -0.039 0.000 0.845 47 L CB 0.181 42.174 42.059 -0.111 0.000 1.138 47 L HN 0.436 nan 8.230 nan 0.000 0.487 48 I N -0.113 120.535 120.570 0.131 0.000 2.582 48 I HA 0.277 4.495 4.170 0.079 0.000 0.292 48 I C -1.089 175.178 176.117 0.250 0.000 1.066 48 I CA -0.635 60.783 61.300 0.196 0.000 1.053 48 I CB 1.765 39.922 38.000 0.262 0.000 1.241 48 I HN 0.031 nan 8.210 nan 0.000 0.421 49 Y N 2.623 123.029 120.300 0.178 0.000 2.524 49 Y HA 0.576 5.174 4.550 0.079 0.000 0.344 49 Y C 0.275 176.324 175.900 0.248 0.000 1.012 49 Y CA -1.515 56.769 58.100 0.306 0.000 1.068 49 Y CB 1.143 39.685 38.460 0.137 0.000 1.249 49 Y HN 0.561 nan 8.280 nan 0.000 0.468 50 K N 2.741 123.373 120.400 0.387 0.000 3.451 50 K HA -0.241 4.126 4.320 0.079 0.000 0.273 50 K C 0.283 176.857 176.600 -0.043 0.000 0.944 50 K CA 0.835 57.149 56.287 0.045 0.000 0.734 50 K CB -1.449 31.121 32.500 0.117 0.000 1.437 50 K HN 0.893 nan 8.250 nan 0.000 0.454 51 V N -2.958 116.931 119.914 -0.041 0.000 0.481 51 V HA -0.453 3.714 4.120 0.079 0.000 0.092 51 V C 1.050 177.229 176.094 0.141 0.000 2.400 51 V CA 2.590 64.943 62.300 0.089 0.000 3.646 51 V CB -1.353 30.560 31.823 0.149 0.000 0.927 51 V HN 0.901 nan 8.190 nan 0.000 0.973 52 S N -1.323 114.395 115.700 0.030 0.000 3.009 52 S HA 0.306 4.824 4.470 0.079 0.000 0.254 52 S C -0.087 174.455 174.600 -0.096 0.000 1.004 52 S CA -0.142 58.062 58.200 0.006 0.000 1.119 52 S CB 0.051 63.261 63.200 0.018 0.000 1.075 52 S HN 0.668 nan 8.310 nan 0.000 0.618 53 N N 2.562 121.103 118.700 -0.265 0.000 2.439 53 N HA 0.259 5.046 4.740 0.079 0.000 0.249 53 N C -0.688 174.624 175.510 -0.331 0.000 1.003 53 N CA -0.264 52.501 53.050 -0.475 0.000 0.942 53 N CB 1.131 38.918 38.487 -1.166 0.000 1.115 53 N HN 0.313 nan 8.380 nan 0.000 0.505 54 R N 1.669 122.115 120.500 -0.090 0.000 2.401 54 R HA 0.113 4.501 4.340 0.079 0.000 0.299 54 R C 0.011 176.410 176.300 0.166 0.000 1.064 54 R CA -0.229 55.905 56.100 0.058 0.000 1.000 54 R CB 0.446 30.786 30.300 0.068 0.000 0.973 54 R HN 0.384 nan 8.270 nan 0.000 0.438 55 F N 1.748 121.774 119.950 0.127 0.000 2.450 55 F HA 0.012 4.586 4.527 0.079 0.000 0.339 55 F C 0.778 176.642 175.800 0.105 0.000 1.146 55 F CA 0.170 58.288 58.000 0.196 0.000 1.267 55 F CB 1.017 40.105 39.000 0.146 0.000 1.178 55 F HN 0.365 nan 8.300 nan 0.000 0.585 56 S N 2.972 118.149 115.700 -0.871 0.000 2.575 56 S HA 0.342 4.859 4.470 0.079 0.000 0.295 56 S C 0.991 175.423 174.600 -0.280 0.000 1.267 56 S CA 0.919 58.787 58.200 -0.553 0.000 1.074 56 S CB -0.537 62.259 63.200 -0.673 0.000 0.829 56 S HN 1.569 nan 8.310 nan 0.000 0.497 57 G N 3.002 111.740 108.800 -0.103 0.000 2.217 57 G HA2 -0.236 3.772 3.960 0.079 0.000 0.246 57 G HA3 -0.236 3.772 3.960 0.079 0.000 0.246 57 G C 0.121 175.048 174.900 0.045 0.000 0.990 57 G CA 0.014 45.107 45.100 -0.012 0.000 0.627 57 G HN 1.043 nan 8.290 nan 0.000 0.522 58 V N 2.877 122.828 119.914 0.062 0.000 2.555 58 V HA 0.411 4.578 4.120 0.079 0.000 0.286 58 V C -1.173 175.006 176.094 0.142 0.000 1.044 58 V CA -1.094 61.257 62.300 0.084 0.000 1.026 58 V CB 1.063 32.925 31.823 0.064 0.000 0.981 58 V HN 0.182 nan 8.190 nan 0.000 0.480 59 P HA 0.055 nan 4.420 nan 0.000 0.266 59 P C 0.206 177.652 177.300 0.244 0.000 1.195 59 P CA -0.110 63.135 63.100 0.241 0.000 0.768 59 P CB 0.368 32.252 31.700 0.306 0.000 0.838 60 D N 1.944 122.419 120.400 0.125 0.000 2.392 60 D HA -0.169 4.519 4.640 0.079 0.000 0.228 60 D C 1.284 177.611 176.300 0.046 0.000 1.003 60 D CA 0.645 54.695 54.000 0.084 0.000 0.917 60 D CB -0.443 40.381 40.800 0.040 0.000 0.890 60 D HN 0.429 nan 8.370 nan 0.000 0.532 61 R N -0.356 120.149 120.500 0.008 0.000 2.235 61 R HA 0.044 4.431 4.340 0.079 0.000 0.213 61 R C -0.190 175.957 176.300 -0.257 0.000 1.059 61 R CA 0.229 56.233 56.100 -0.159 0.000 0.997 61 R CB -0.525 29.615 30.300 -0.268 0.000 0.884 61 R HN 0.094 nan 8.270 nan 0.000 0.462 62 F N 2.043 121.984 119.950 -0.014 0.000 2.404 62 F HA 0.316 4.890 4.527 0.079 0.000 0.345 62 F C 0.399 176.174 175.800 -0.043 0.000 1.110 62 F CA -0.419 57.561 58.000 -0.033 0.000 1.130 62 F CB 1.681 40.689 39.000 0.012 0.000 1.129 62 F HN 0.063 nan 8.300 nan 0.000 0.500 63 S N 1.642 117.388 115.700 0.076 0.000 2.564 63 S HA 0.919 5.436 4.470 0.079 0.000 0.274 63 S C -0.737 173.851 174.600 -0.020 0.000 1.124 63 S CA -0.817 57.400 58.200 0.028 0.000 0.869 63 S CB 1.793 64.990 63.200 -0.005 0.000 1.105 63 S HN 0.921 nan 8.310 nan 0.000 0.472 64 G N 0.521 109.330 108.800 0.016 0.000 2.524 64 G HA2 0.749 4.757 3.960 0.079 0.000 0.310 64 G HA3 0.749 4.757 3.960 0.079 0.000 0.310 64 G C -0.663 174.297 174.900 0.101 0.000 1.279 64 G CA -0.442 44.687 45.100 0.048 0.000 0.974 64 G HN 1.561 nan 8.290 nan 0.000 0.484 65 S N -0.571 115.222 115.700 0.154 0.000 2.705 65 S HA 0.976 5.494 4.470 0.079 0.000 0.280 65 S C 0.051 174.776 174.600 0.209 0.000 1.174 65 S CA -0.015 58.269 58.200 0.140 0.000 0.823 65 S CB 1.650 64.884 63.200 0.056 0.000 1.162 65 S HN 2.609 nan 8.310 nan 0.000 0.487 66 G N -0.194 108.654 108.800 0.081 0.000 2.353 66 G HA2 0.467 4.474 3.960 0.079 0.000 0.615 66 G HA3 0.467 4.474 3.960 0.079 0.000 0.615 66 G C -0.614 174.172 174.900 -0.189 0.000 1.280 66 G CA 0.180 45.213 45.100 -0.113 0.000 1.000 66 G HN 2.443 nan 8.290 nan 0.000 0.516 67 S N -1.684 113.680 115.700 -0.559 0.000 2.597 67 S HA 0.839 5.356 4.470 0.079 0.000 0.274 67 S C 1.157 175.523 174.600 -0.391 0.000 1.132 67 S CA 0.719 58.740 58.200 -0.297 0.000 0.835 67 S CB 1.187 64.323 63.200 -0.108 0.000 1.092 67 S HN 3.101 nan 8.310 nan 0.000 0.457 68 G N 1.970 110.729 108.800 -0.070 0.000 3.181 68 G HA2 -0.378 3.629 3.960 0.079 0.000 0.322 68 G HA3 -0.378 3.629 3.960 0.079 0.000 0.322 68 G C 0.937 175.880 174.900 0.072 0.000 1.246 68 G CA 1.745 46.849 45.100 0.006 0.000 0.989 68 G HN 2.359 nan 8.290 nan 0.000 0.607 69 T N -1.831 112.679 114.554 -0.074 0.000 3.040 69 T HA 0.519 4.917 4.350 0.079 0.000 0.266 69 T C -0.076 174.584 174.700 -0.068 0.000 1.005 69 T CA 1.011 63.144 62.100 0.055 0.000 0.906 69 T CB 0.612 69.511 68.868 0.052 0.000 1.082 69 T HN 0.496 nan 8.240 nan 0.000 0.531 70 D N 0.576 120.669 120.400 -0.512 0.000 2.696 70 D HA 0.629 5.316 4.640 0.079 0.000 0.251 70 D C -1.310 174.523 176.300 -0.778 0.000 1.188 70 D CA -0.358 53.406 54.000 -0.393 0.000 0.876 70 D CB 1.361 42.048 40.800 -0.189 0.000 1.334 70 D HN 0.193 nan 8.370 nan 0.000 0.540 71 F N 0.246 120.279 119.950 0.138 0.000 2.603 71 F HA 0.719 5.294 4.527 0.079 0.000 0.317 71 F C 0.151 176.148 175.800 0.329 0.000 1.066 71 F CA -0.770 57.368 58.000 0.229 0.000 0.941 71 F CB 2.418 41.575 39.000 0.262 0.000 1.291 71 F HN -0.009 nan 8.300 nan 0.000 0.472 72 T N 2.590 117.418 114.554 0.456 0.000 2.971 72 T HA 0.503 4.901 4.350 0.079 0.000 0.304 72 T C -1.707 172.947 174.700 -0.077 0.000 1.038 72 T CA -0.437 61.780 62.100 0.194 0.000 1.007 72 T CB 1.755 70.661 68.868 0.064 0.000 1.055 72 T HN 0.480 nan 8.240 nan 0.000 0.451 73 L N 3.535 124.433 121.223 -0.542 0.000 2.296 73 L HA 0.664 5.051 4.340 0.079 0.000 0.286 73 L C -0.710 175.895 176.870 -0.441 0.000 1.023 73 L CA -0.112 54.232 54.840 -0.826 0.000 0.812 73 L CB 0.616 41.677 42.059 -1.664 0.000 1.223 73 L HN 0.495 nan 8.230 nan 0.000 0.421 74 K N 6.302 126.533 120.400 -0.282 0.000 2.324 74 K HA 0.609 4.977 4.320 0.079 0.000 0.253 74 K C -1.267 175.193 176.600 -0.234 0.000 0.932 74 K CA -0.560 55.596 56.287 -0.219 0.000 0.799 74 K CB 2.269 34.682 32.500 -0.146 0.000 1.154 74 K HN 0.543 nan 8.250 nan 0.000 0.425 75 I N 2.496 122.893 120.570 -0.287 0.000 2.420 75 I HA 0.023 4.241 4.170 0.079 0.000 0.282 75 I C 1.360 177.305 176.117 -0.286 0.000 1.019 75 I CA -0.350 60.701 61.300 -0.415 0.000 1.130 75 I CB 1.763 39.474 38.000 -0.482 0.000 1.262 75 I HN 0.778 nan 8.210 nan 0.000 0.454 76 S N 5.399 120.948 115.700 -0.251 0.000 2.370 76 S HA -0.130 4.387 4.470 0.079 0.000 0.226 76 S C 1.116 175.627 174.600 -0.147 0.000 1.033 76 S CA 0.854 58.955 58.200 -0.164 0.000 1.011 76 S CB 0.039 63.162 63.200 -0.128 0.000 0.852 76 S HN 0.733 nan 8.310 nan 0.000 0.457 77 R N 0.694 121.089 120.500 -0.174 0.000 2.713 77 R HA 0.428 4.815 4.340 0.079 0.000 0.282 77 R C -1.744 174.470 176.300 -0.144 0.000 1.472 77 R CA -0.396 55.627 56.100 -0.128 0.000 1.060 77 R CB 1.512 31.756 30.300 -0.093 0.000 1.237 77 R HN 0.170 nan 8.270 nan 0.000 0.484 78 V N 4.359 124.197 119.914 -0.127 0.000 2.540 78 V HA 0.024 4.192 4.120 0.079 0.000 0.297 78 V C 0.459 176.524 176.094 -0.048 0.000 1.024 78 V CA 0.672 62.912 62.300 -0.099 0.000 1.105 78 V CB 0.805 32.588 31.823 -0.068 0.000 0.938 78 V HN 0.705 nan 8.190 nan 0.000 0.482 79 E N 2.984 123.172 120.200 -0.020 0.000 2.281 79 E HA 0.582 4.980 4.350 0.079 0.000 0.262 79 E C 0.982 177.608 176.600 0.043 0.000 0.933 79 E CA -0.374 56.033 56.400 0.012 0.000 0.809 79 E CB 1.835 31.549 29.700 0.023 0.000 1.242 79 E HN 0.575 nan 8.360 nan 0.000 0.418 80 A N 1.454 124.296 122.820 0.037 0.000 1.948 80 A HA -0.229 4.138 4.320 0.079 0.000 0.220 80 A C 1.620 179.245 177.584 0.069 0.000 1.177 80 A CA 1.515 53.579 52.037 0.044 0.000 0.636 80 A CB -0.399 18.617 19.000 0.028 0.000 0.815 80 A HN 0.523 nan 8.150 nan 0.000 0.449 81 E N 0.632 120.880 120.200 0.080 0.000 2.409 81 E HA -0.118 4.280 4.350 0.079 0.000 0.198 81 E C 0.667 177.358 176.600 0.151 0.000 1.024 81 E CA 0.893 57.353 56.400 0.100 0.000 0.861 81 E CB -0.358 29.402 29.700 0.100 0.000 0.788 81 E HN 0.634 nan 8.360 nan 0.000 0.521 82 D N 0.025 120.538 120.400 0.190 0.000 2.349 82 D HA 0.014 4.702 4.640 0.079 0.000 0.215 82 D C 0.645 177.130 176.300 0.308 0.000 1.016 82 D CA 0.073 54.264 54.000 0.318 0.000 0.870 82 D CB 0.274 41.260 40.800 0.310 0.000 0.917 82 D HN 0.176 nan 8.370 nan 0.000 0.524 83 L N 0.732 122.069 121.223 0.189 0.000 2.455 83 L HA 0.408 4.796 4.340 0.079 0.000 0.272 83 L C 1.222 178.168 176.870 0.128 0.000 1.174 83 L CA 0.182 55.123 54.840 0.169 0.000 0.869 83 L CB 0.706 42.829 42.059 0.107 0.000 1.130 83 L HN 0.056 nan 8.230 nan 0.000 0.474 84 G N 2.299 111.180 108.800 0.136 0.000 2.351 84 G HA2 0.251 4.259 3.960 0.079 0.000 0.279 84 G HA3 0.251 4.259 3.960 0.079 0.000 0.279 84 G C -1.748 173.159 174.900 0.013 0.000 1.297 84 G CA -0.757 44.361 45.100 0.031 0.000 0.886 84 G HN 0.276 nan 8.290 nan 0.000 0.493 85 V N 0.700 120.555 119.914 -0.098 0.000 2.398 85 V HA 0.580 4.747 4.120 0.079 0.000 0.286 85 V C -1.052 174.868 176.094 -0.290 0.000 1.026 85 V CA -0.566 61.641 62.300 -0.155 0.000 0.868 85 V CB 1.001 32.686 31.823 -0.229 0.000 0.982 85 V HN 0.542 nan 8.190 nan 0.000 0.443 86 Y N 4.366 124.595 120.300 -0.117 0.000 2.328 86 Y HA 0.639 5.237 4.550 0.079 0.000 0.337 86 Y C -0.281 175.632 175.900 0.023 0.000 1.008 86 Y CA -0.579 57.573 58.100 0.087 0.000 1.129 86 Y CB 1.316 39.887 38.460 0.186 0.000 1.185 86 Y HN 0.502 nan 8.280 nan 0.000 0.476 87 F N 2.486 122.715 119.950 0.465 0.000 2.495 87 F HA 0.560 5.135 4.527 0.079 0.000 0.327 87 F C 0.065 176.084 175.800 0.366 0.000 1.103 87 F CA -1.087 57.142 58.000 0.381 0.000 0.949 87 F CB 1.133 40.304 39.000 0.285 0.000 1.142 87 F HN 0.515 nan 8.300 nan 0.000 0.457 88 c N 0.542 119.281 118.600 0.232 0.000 2.358 88 c HA 0.914 5.531 4.570 0.079 0.000 0.354 88 c C 0.018 174.095 174.090 -0.023 0.000 1.183 88 c CA -0.873 55.243 56.329 -0.355 0.000 2.150 88 c CB 1.064 42.964 42.510 -1.017 0.000 2.361 88 c HN 0.853 nan 8.230 nan 0.000 0.535 89 S N 0.815 116.406 115.700 -0.181 0.000 2.537 89 S HA 0.666 5.183 4.470 0.079 0.000 0.270 89 S C -1.439 172.980 174.600 -0.300 0.000 1.142 89 S CA -0.361 57.687 58.200 -0.253 0.000 0.870 89 S CB 1.633 64.629 63.200 -0.341 0.000 1.112 89 S HN 1.124 nan 8.310 nan 0.000 0.466 90 Q N 1.542 121.162 119.800 -0.300 0.000 2.365 90 Q HA 0.771 5.158 4.340 0.079 0.000 0.269 90 Q C -0.430 175.466 176.000 -0.175 0.000 1.061 90 Q CA -0.598 55.059 55.803 -0.243 0.000 0.816 90 Q CB 1.707 30.337 28.738 -0.180 0.000 1.325 90 Q HN 0.522 nan 8.270 nan 0.000 0.446 91 S N 0.125 115.758 115.700 -0.111 0.000 2.941 91 S HA 0.181 4.699 4.470 0.079 0.000 0.251 91 S C 0.279 174.753 174.600 -0.211 0.000 1.029 91 S CA -0.158 57.968 58.200 -0.125 0.000 1.062 91 S CB 0.234 63.397 63.200 -0.062 0.000 0.977 91 S HN 0.607 nan 8.310 nan 0.000 0.552 92 T N 1.743 116.195 114.554 -0.170 0.000 2.894 92 T HA 0.064 4.461 4.350 0.079 0.000 0.258 92 T C 0.095 174.530 174.700 -0.443 0.000 1.043 92 T CA 0.889 62.834 62.100 -0.260 0.000 1.141 92 T CB -0.182 68.472 68.868 -0.355 0.000 0.873 92 T HN 0.558 nan 8.240 nan 0.000 0.449 93 H N 1.524 120.575 119.070 -0.032 0.000 2.691 93 H HA 0.535 5.138 4.556 0.079 0.000 0.281 93 H C -0.654 174.640 175.328 -0.057 0.000 1.121 93 H CA -0.594 55.434 56.048 -0.034 0.000 1.254 93 H CB 0.396 30.148 29.762 -0.017 0.000 1.390 93 H HN 0.125 nan 8.280 nan 0.000 0.491 94 V N 1.844 121.760 119.914 0.004 0.000 2.623 94 V HA 0.508 4.675 4.120 0.079 0.000 0.304 94 V C -2.147 173.932 176.094 -0.024 0.000 1.054 94 V CA -1.679 60.603 62.300 -0.030 0.000 0.882 94 V CB 2.177 33.949 31.823 -0.086 0.000 1.002 94 V HN 0.469 nan 8.190 nan 0.000 0.424 95 P HA 0.396 nan 4.420 nan 0.000 0.274 95 P C -0.397 176.875 177.300 -0.047 0.000 1.231 95 P CA -0.558 62.527 63.100 -0.026 0.000 0.790 95 P CB 1.898 33.591 31.700 -0.012 0.000 0.951 96 L N 2.054 123.229 121.223 -0.080 0.000 2.416 96 L HA 0.312 4.700 4.340 0.079 0.000 0.272 96 L C 0.170 176.930 176.870 -0.184 0.000 1.161 96 L CA 0.059 54.804 54.840 -0.158 0.000 0.845 96 L CB 0.564 42.508 42.059 -0.191 0.000 1.119 96 L HN 0.737 nan 8.230 nan 0.000 0.464 97 T N 0.696 115.099 114.554 -0.252 0.000 2.916 97 T HA 0.644 5.042 4.350 0.079 0.000 0.292 97 T C -0.687 173.815 174.700 -0.330 0.000 1.055 97 T CA -0.667 61.329 62.100 -0.172 0.000 1.009 97 T CB 1.477 70.319 68.868 -0.044 0.000 1.118 97 T HN 0.358 nan 8.240 nan 0.000 0.497 98 F N -0.268 119.662 119.950 -0.033 0.000 2.593 98 F HA 0.719 5.294 4.527 0.080 0.000 0.320 98 F C 1.053 176.891 175.800 0.063 0.000 1.060 98 F CA -0.804 57.193 58.000 -0.006 0.000 0.940 98 F CB 1.897 40.850 39.000 -0.079 0.000 1.268 98 F HN 1.019 nan 8.300 nan 0.000 0.475 99 G N -0.044 108.959 108.800 0.339 0.000 2.599 99 G HA2 0.431 4.438 3.960 0.079 0.000 0.264 99 G HA3 0.431 4.438 3.960 0.079 0.000 0.264 99 G C 0.574 175.692 174.900 0.364 0.000 1.200 99 G CA -0.171 45.085 45.100 0.261 0.000 0.896 99 G HN 0.903 nan 8.290 nan 0.000 0.536 100 A N -0.757 122.209 122.820 0.244 0.000 2.168 100 A HA 0.503 4.870 4.320 0.079 0.000 0.215 100 A C 1.515 179.198 177.584 0.165 0.000 1.152 100 A CA 1.483 53.659 52.037 0.231 0.000 0.716 100 A CB -0.930 18.146 19.000 0.127 0.000 0.794 100 A HN 2.570 nan 8.150 nan 0.000 0.465 101 G N -2.580 106.240 108.800 0.033 0.000 2.675 101 G HA2 0.119 4.127 3.960 0.079 0.000 0.686 101 G HA3 0.119 4.127 3.960 0.079 0.000 0.686 101 G C -0.508 174.299 174.900 -0.155 0.000 1.215 101 G CA -0.360 44.492 45.100 -0.414 0.000 0.777 101 G HN 0.673 nan 8.290 nan 0.000 0.638 102 T N 1.453 115.945 114.554 -0.102 0.000 2.840 102 T HA 0.525 4.923 4.350 0.079 0.000 0.287 102 T C 0.135 174.871 174.700 0.060 0.000 0.991 102 T CA -0.581 61.536 62.100 0.028 0.000 0.964 102 T CB 1.610 70.544 68.868 0.110 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.438 103 K N 3.387 123.813 120.400 0.044 0.000 2.262 103 K HA 0.432 4.800 4.320 0.079 0.000 0.282 103 K C -0.617 176.057 176.600 0.124 0.000 1.066 103 K CA -0.767 55.569 56.287 0.082 0.000 0.901 103 K CB 0.402 32.934 32.500 0.054 0.000 1.089 103 K HN 0.321 nan 8.250 nan 0.000 0.476 104 L N 4.746 126.085 121.223 0.193 0.000 2.278 104 L HA 0.255 4.642 4.340 0.079 0.000 0.287 104 L C -0.757 176.204 176.870 0.151 0.000 1.072 104 L CA 0.703 55.643 54.840 0.166 0.000 0.819 104 L CB 0.551 42.754 42.059 0.241 0.000 1.176 104 L HN 0.726 nan 8.230 nan 0.000 0.435 105 E N 3.280 123.560 120.200 0.134 0.000 2.393 105 E HA 0.481 4.879 4.350 0.079 0.000 0.265 105 E C -1.508 175.172 176.600 0.133 0.000 0.941 105 E CA -1.170 55.322 56.400 0.154 0.000 0.801 105 E CB 1.753 31.591 29.700 0.230 0.000 1.313 105 E HN 0.262 nan 8.360 nan 0.000 0.435 106 L N 1.559 122.856 121.223 0.124 0.000 2.325 106 L HA 0.320 4.707 4.340 0.079 0.000 0.279 106 L C -0.135 176.782 176.870 0.079 0.000 1.054 106 L CA 0.002 54.883 54.840 0.068 0.000 0.804 106 L CB 0.876 42.936 42.059 0.003 0.000 1.200 106 L HN 0.335 nan 8.230 nan 0.000 0.436 107 K N 3.350 123.768 120.400 0.030 0.000 2.118 107 K HA 0.712 5.079 4.320 0.079 0.000 0.264 107 K C -0.473 175.987 176.600 -0.234 0.000 1.000 107 K CA -0.602 55.680 56.287 -0.008 0.000 0.929 107 K CB 1.530 34.062 32.500 0.053 0.000 1.021 107 K HN 0.649 nan 8.250 nan 0.000 0.463 108 R N -0.769 119.431 120.500 -0.501 0.000 2.741 108 R HA 0.541 4.929 4.340 0.079 0.000 0.274 108 R C -1.499 174.594 176.300 -0.345 0.000 1.029 108 R CA -1.051 54.778 56.100 -0.452 0.000 0.880 108 R CB 0.597 30.568 30.300 -0.548 0.000 1.264 108 R HN 0.536 nan 8.270 nan 0.000 0.465 109 A N 1.053 123.785 122.820 -0.147 0.000 2.425 109 A HA 0.236 4.603 4.320 0.079 0.000 0.242 109 A C -0.528 177.136 177.584 0.134 0.000 1.077 109 A CA -0.079 51.963 52.037 0.010 0.000 0.781 109 A CB -0.129 18.881 19.000 0.017 0.000 1.020 109 A HN 0.653 nan 8.150 nan 0.000 0.494 110 D N 0.158 120.704 120.400 0.242 0.000 2.419 110 D HA 0.441 5.128 4.640 0.079 0.000 0.236 110 D C 0.102 176.574 176.300 0.287 0.000 1.165 110 D CA 1.592 55.802 54.000 0.349 0.000 0.882 110 D CB 0.792 41.733 40.800 0.235 0.000 1.201 110 D HN 0.795 nan 8.370 nan 0.000 0.443 111 A N 0.701 123.743 122.820 0.370 0.000 2.465 111 A HA 0.654 5.022 4.320 0.079 0.000 0.292 111 A C -0.547 177.213 177.584 0.295 0.000 1.041 111 A CA -0.652 51.552 52.037 0.279 0.000 0.718 111 A CB 1.314 20.458 19.000 0.239 0.000 1.266 111 A HN 0.546 nan 8.150 nan 0.000 0.403 112 A N 3.929 126.871 122.820 0.204 0.000 2.371 112 A HA 0.739 5.106 4.320 0.079 0.000 0.257 112 A C -2.165 175.470 177.584 0.086 0.000 1.089 112 A CA -1.251 50.870 52.037 0.139 0.000 0.794 112 A CB -0.248 18.823 19.000 0.118 0.000 1.029 112 A HN 0.609 nan 8.150 nan 0.000 0.488 113 P HA 0.195 nan 4.420 nan 0.000 0.275 113 P C -0.551 176.792 177.300 0.072 0.000 1.228 113 P CA 0.023 63.171 63.100 0.080 0.000 0.786 113 P CB 0.781 32.420 31.700 -0.102 0.000 0.927 114 T N 2.178 116.801 114.554 0.115 0.000 2.738 114 T HA 0.286 4.683 4.350 0.079 0.000 0.298 114 T C 0.162 174.924 174.700 0.104 0.000 0.962 114 T CA -0.285 61.869 62.100 0.089 0.000 0.972 114 T CB 0.181 69.102 68.868 0.088 0.000 0.928 114 T HN 0.099 nan 8.240 nan 0.000 0.474 115 V N 3.653 123.606 119.914 0.065 0.000 2.427 115 V HA 0.579 4.746 4.120 0.079 0.000 0.286 115 V C 0.168 176.298 176.094 0.059 0.000 1.034 115 V CA -0.638 61.698 62.300 0.060 0.000 0.893 115 V CB 1.610 33.427 31.823 -0.010 0.000 0.982 115 V HN 0.895 nan 8.190 nan 0.000 0.452 116 S N 4.860 120.629 115.700 0.116 0.000 2.557 116 S HA 0.674 5.191 4.470 0.079 0.000 0.291 116 S C -0.664 173.902 174.600 -0.057 0.000 1.116 116 S CA -0.399 57.818 58.200 0.029 0.000 0.992 116 S CB 1.867 65.194 63.200 0.212 0.000 1.028 116 S HN 0.690 nan 8.310 nan 0.000 0.484 117 I N 2.908 123.296 120.570 -0.304 0.000 2.493 117 I HA 0.678 4.896 4.170 0.079 0.000 0.298 117 I C -1.865 173.924 176.117 -0.546 0.000 0.998 117 I CA -1.029 60.164 61.300 -0.177 0.000 1.137 117 I CB 0.925 38.964 38.000 0.066 0.000 1.310 117 I HN 0.553 nan 8.210 nan 0.000 0.445 118 F N 7.364 127.331 119.950 0.029 0.000 2.547 118 F HA 0.556 5.078 4.527 -0.009 0.000 0.316 118 F C -2.240 173.450 175.800 -0.184 0.000 1.121 118 F CA -2.002 55.936 58.000 -0.104 0.000 0.911 118 F CB 1.621 40.588 39.000 -0.055 0.000 1.179 118 F HN 0.258 nan 8.300 nan 0.000 0.443 119 P HA 0.285 nan 4.420 nan 0.000 0.276 119 P C -2.764 174.422 177.300 -0.191 0.000 1.261 119 P CA -1.712 61.176 63.100 -0.352 0.000 0.800 119 P CB 0.379 31.718 31.700 -0.602 0.000 1.066 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C 0.199 177.390 177.300 -0.182 0.000 1.209 120 P CA 0.274 63.183 63.100 -0.319 0.000 0.776 120 P CB 0.126 31.465 31.700 -0.603 0.000 0.876 121 S N 0.500 116.125 115.700 -0.126 0.000 2.603 121 S HA 0.127 4.644 4.470 0.079 0.000 0.268 121 S C 1.433 175.997 174.600 -0.060 0.000 1.317 121 S CA 0.121 58.277 58.200 -0.074 0.000 1.012 121 S CB 0.576 63.740 63.200 -0.060 0.000 0.926 121 S HN 0.478 nan 8.310 nan 0.000 0.539 122 S N 1.124 116.806 115.700 -0.030 0.000 2.399 122 S HA -0.170 4.347 4.470 0.079 0.000 0.231 122 S C 1.314 175.902 174.600 -0.020 0.000 1.022 122 S CA 1.165 59.357 58.200 -0.014 0.000 0.983 122 S CB -0.783 62.417 63.200 -0.000 0.000 0.803 122 S HN 0.809 nan 8.310 nan 0.000 0.480 123 E N 1.493 121.678 120.200 -0.026 0.000 2.077 123 E HA -0.143 4.255 4.350 0.079 0.000 0.193 123 E C 2.268 178.848 176.600 -0.034 0.000 0.989 123 E CA 1.354 57.738 56.400 -0.026 0.000 0.800 123 E CB -0.318 29.366 29.700 -0.026 0.000 0.746 123 E HN 0.771 nan 8.360 nan 0.000 0.452 124 Q N 0.424 120.194 119.800 -0.050 0.000 2.079 124 Q HA -0.122 4.265 4.340 0.079 0.000 0.200 124 Q C 2.096 178.062 176.000 -0.056 0.000 0.974 124 Q CA 0.897 56.664 55.803 -0.061 0.000 0.840 124 Q CB -0.028 28.656 28.738 -0.089 0.000 0.898 124 Q HN 0.299 nan 8.270 nan 0.000 0.430 125 L N 0.215 121.404 121.223 -0.056 0.000 2.079 125 L HA -0.190 4.197 4.340 0.079 0.000 0.210 125 L C 2.356 179.220 176.870 -0.009 0.000 1.081 125 L CA 1.512 56.333 54.840 -0.032 0.000 0.752 125 L CB -0.529 41.525 42.059 -0.008 0.000 0.896 125 L HN 0.268 nan 8.230 nan 0.000 0.433 126 T N -1.080 113.468 114.554 -0.010 0.000 2.929 126 T HA -0.130 4.267 4.350 0.079 0.000 0.271 126 T C 1.850 176.546 174.700 -0.007 0.000 1.085 126 T CA 1.485 63.583 62.100 -0.004 0.000 1.125 126 T CB -0.178 68.686 68.868 -0.005 0.000 0.874 126 T HN 0.529 nan 8.240 nan 0.000 0.494 127 S N -0.048 115.643 115.700 -0.015 0.000 2.575 127 S HA 0.421 4.939 4.470 0.079 0.000 0.215 127 S C 1.715 176.307 174.600 -0.013 0.000 0.966 127 S CA 0.395 58.586 58.200 -0.015 0.000 0.911 127 S CB 0.026 63.214 63.200 -0.021 0.000 0.780 127 S HN 0.639 nan 8.310 nan 0.000 0.514 128 G N -0.142 108.652 108.800 -0.010 0.000 2.157 128 G HA2 -0.062 3.946 3.960 0.079 0.000 0.248 128 G HA3 -0.062 3.946 3.960 0.079 0.000 0.248 128 G C 0.305 175.197 174.900 -0.013 0.000 0.979 128 G CA -0.266 44.831 45.100 -0.004 0.000 0.650 128 G HN 1.136 nan 8.290 nan 0.000 0.529 129 G N -0.966 107.814 108.800 -0.034 0.000 2.489 129 G HA2 0.872 4.880 3.960 0.079 0.000 0.327 129 G HA3 0.872 4.880 3.960 0.079 0.000 0.327 129 G C -0.364 174.476 174.900 -0.100 0.000 1.189 129 G CA -0.124 44.942 45.100 -0.057 0.000 0.962 129 G HN 1.676 nan 8.290 nan 0.000 0.486 130 A N 0.680 123.415 122.820 -0.142 0.000 2.679 130 A HA 0.664 5.032 4.320 0.079 0.000 0.288 130 A C -0.287 177.124 177.584 -0.288 0.000 1.160 130 A CA -0.436 51.436 52.037 -0.275 0.000 0.763 130 A CB 0.919 19.715 19.000 -0.340 0.000 1.270 130 A HN 0.665 nan 8.150 nan 0.000 0.417 131 S N 0.922 116.463 115.700 -0.266 0.000 2.442 131 S HA 0.565 5.082 4.470 0.079 0.000 0.297 131 S C -0.004 174.445 174.600 -0.251 0.000 1.131 131 S CA -0.450 57.605 58.200 -0.241 0.000 1.092 131 S CB 1.372 64.466 63.200 -0.177 0.000 0.998 131 S HN 0.616 nan 8.310 nan 0.000 0.478 132 V N 4.244 123.998 119.914 -0.266 0.000 2.398 132 V HA 0.469 4.637 4.120 0.079 0.000 0.286 132 V C -0.158 175.926 176.094 -0.016 0.000 1.026 132 V CA -0.636 61.596 62.300 -0.113 0.000 0.868 132 V CB 1.374 33.143 31.823 -0.090 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.443 133 V N 3.715 123.713 119.914 0.138 0.000 2.581 133 V HA 0.509 4.677 4.120 0.079 0.000 0.303 133 V C -0.269 175.943 176.094 0.196 0.000 1.041 133 V CA -0.497 61.853 62.300 0.084 0.000 0.907 133 V CB 1.897 33.602 31.823 -0.197 0.000 0.994 133 V HN 1.004 nan 8.190 nan 0.000 0.442 134 c N 5.724 124.367 118.600 0.071 0.000 2.397 134 c HA 0.742 5.359 4.570 0.079 0.000 0.325 134 c C -0.929 173.071 174.090 -0.150 0.000 1.201 134 c CA -0.671 55.653 56.329 -0.008 0.000 1.377 134 c CB -0.101 42.349 42.510 -0.099 0.000 2.038 134 c HN 0.685 nan 8.230 nan 0.000 0.457 135 F N 5.704 125.776 119.950 0.203 0.000 2.420 135 F HA 0.679 5.242 4.527 0.059 0.000 0.342 135 F C -0.046 175.821 175.800 0.112 0.000 1.113 135 F CA -0.848 57.243 58.000 0.152 0.000 1.059 135 F CB 1.379 40.490 39.000 0.186 0.000 1.128 135 F HN 0.270 nan 8.300 nan 0.000 0.475 136 L N 4.797 126.207 121.223 0.311 0.000 2.366 136 L HA 0.408 4.796 4.340 0.079 0.000 0.266 136 L C -0.634 176.491 176.870 0.425 0.000 1.010 136 L CA -0.334 54.650 54.840 0.241 0.000 0.879 136 L CB 0.312 42.417 42.059 0.077 0.000 1.228 136 L HN 0.439 nan 8.230 nan 0.000 0.439 137 N N 1.785 120.680 118.700 0.326 0.000 2.456 137 N HA 0.341 5.129 4.740 0.079 0.000 0.296 137 N C -0.178 175.458 175.510 0.209 0.000 1.102 137 N CA -0.815 52.382 53.050 0.246 0.000 0.924 137 N CB 1.085 39.647 38.487 0.124 0.000 1.186 137 N HN 0.367 nan 8.380 nan 0.000 0.492 138 N N -0.303 118.433 118.700 0.060 0.000 2.688 138 N HA -0.215 4.573 4.740 0.079 0.000 0.258 138 N C -1.288 174.279 175.510 0.096 0.000 1.016 138 N CA 0.645 53.699 53.050 0.005 0.000 0.747 138 N CB -1.527 36.976 38.487 0.027 0.000 0.895 138 N HN 0.481 nan 8.380 nan 0.000 0.543 139 F N -1.980 118.038 119.950 0.113 0.000 2.575 139 F HA 0.852 5.424 4.527 0.076 0.000 0.330 139 F C -0.272 175.717 175.800 0.314 0.000 1.056 139 F CA -1.437 56.616 58.000 0.087 0.000 0.964 139 F CB 1.346 40.228 39.000 -0.197 0.000 1.258 139 F HN 0.019 nan 8.300 nan 0.000 0.484 140 Y N 1.929 122.512 120.300 0.472 0.000 2.480 140 Y HA 0.459 5.056 4.550 0.078 0.000 0.329 140 Y C -2.916 173.288 175.900 0.507 0.000 1.127 140 Y CA -2.247 56.131 58.100 0.463 0.000 1.037 140 Y CB 2.381 41.009 38.460 0.280 0.000 1.320 140 Y HN 0.519 nan 8.280 nan 0.000 0.446 141 P HA 0.072 nan 4.420 nan 0.000 0.275 141 P C -0.242 176.987 177.300 -0.118 0.000 1.270 141 P CA -0.051 62.538 63.100 -0.852 0.000 0.791 141 P CB 0.955 32.274 31.700 -0.635 0.000 1.089 142 K N -0.501 119.640 120.400 -0.432 0.000 2.283 142 K HA -0.082 4.286 4.320 0.079 0.000 0.202 142 K C -0.374 176.248 176.600 0.037 0.000 1.048 142 K CA 0.965 57.012 56.287 -0.400 0.000 0.948 142 K CB -0.776 31.017 32.500 -1.179 0.000 0.742 142 K HN 0.280 nan 8.250 nan 0.000 0.458 143 D N 1.428 121.809 120.400 -0.032 0.000 2.417 143 D HA 0.298 4.986 4.640 0.079 0.000 0.250 143 D C -0.587 175.770 176.300 0.095 0.000 1.166 143 D CA 0.391 54.386 54.000 -0.007 0.000 0.881 143 D CB 0.928 41.681 40.800 -0.078 0.000 1.164 143 D HN 0.247 nan 8.370 nan 0.000 0.467 144 I N 1.629 122.243 120.570 0.073 0.000 2.882 144 I HA 0.260 4.478 4.170 0.079 0.000 0.298 144 I C -1.891 174.256 176.117 0.050 0.000 1.462 144 I CA -0.718 60.596 61.300 0.024 0.000 1.000 144 I CB 1.837 39.682 38.000 -0.258 0.000 1.340 144 I HN 0.311 nan 8.210 nan 0.000 0.462 145 N N 5.430 124.137 118.700 0.010 0.000 2.269 145 N HA 0.627 5.414 4.740 0.079 0.000 0.304 145 N C -2.087 173.416 175.510 -0.011 0.000 1.072 145 N CA -0.298 52.771 53.050 0.032 0.000 0.802 145 N CB 2.591 41.088 38.487 0.018 0.000 1.348 145 N HN 0.344 nan 8.380 nan 0.000 0.484 146 V N 2.550 122.470 119.914 0.011 0.000 2.588 146 V HA 0.458 4.626 4.120 0.079 0.000 0.304 146 V C -0.274 175.791 176.094 -0.047 0.000 1.042 146 V CA -0.786 61.475 62.300 -0.066 0.000 0.877 146 V CB 1.811 33.591 31.823 -0.071 0.000 0.996 146 V HN 0.649 nan 8.190 nan 0.000 0.425 147 K N 3.323 123.643 120.400 -0.134 0.000 2.397 147 K HA 0.505 4.873 4.320 0.079 0.000 0.253 147 K C -1.918 174.591 176.600 -0.151 0.000 0.932 147 K CA -0.569 55.682 56.287 -0.059 0.000 0.795 147 K CB 1.726 34.206 32.500 -0.034 0.000 1.159 147 K HN 0.603 nan 8.250 nan 0.000 0.424 148 W N 3.080 124.377 121.300 -0.004 0.000 2.496 148 W HA 0.443 5.145 4.660 0.070 0.000 0.327 148 W C -0.315 176.189 176.519 -0.025 0.000 1.086 148 W CA -0.495 56.849 57.345 -0.003 0.000 1.222 148 W CB 1.621 31.089 29.460 0.013 0.000 1.304 148 W HN 0.293 nan 8.180 nan 0.000 0.547 149 K N 3.534 124.062 120.400 0.214 0.000 2.427 149 K HA 0.576 4.943 4.320 0.079 0.000 0.252 149 K C -1.158 175.439 176.600 -0.006 0.000 0.931 149 K CA -0.814 55.510 56.287 0.061 0.000 0.793 149 K CB 2.219 34.711 32.500 -0.013 0.000 1.211 149 K HN 0.340 nan 8.250 nan 0.000 0.426 150 I N 2.712 123.208 120.570 -0.124 0.000 2.382 150 I HA 0.127 4.344 4.170 0.079 0.000 0.286 150 I C -0.506 175.415 176.117 -0.326 0.000 1.002 150 I CA -0.435 60.661 61.300 -0.341 0.000 1.135 150 I CB 1.586 39.347 38.000 -0.399 0.000 1.288 150 I HN 0.681 nan 8.210 nan 0.000 0.448 151 D N 5.360 125.556 120.400 -0.340 0.000 2.751 151 D HA -0.201 4.487 4.640 0.079 0.000 0.233 151 D C 1.150 177.370 176.300 -0.133 0.000 1.149 151 D CA 1.704 55.584 54.000 -0.200 0.000 0.682 151 D CB -0.880 39.852 40.800 -0.113 0.000 1.068 151 D HN 1.147 nan 8.370 nan 0.000 0.429 152 G N -1.711 107.012 108.800 -0.128 0.000 2.225 152 G HA2 -0.304 3.704 3.960 0.079 0.000 0.254 152 G HA3 -0.304 3.704 3.960 0.079 0.000 0.254 152 G C 0.400 175.260 174.900 -0.067 0.000 0.988 152 G CA 0.498 45.548 45.100 -0.083 0.000 0.625 152 G HN 0.581 nan 8.290 nan 0.000 0.527 153 S N 0.491 116.142 115.700 -0.080 0.000 2.489 153 S HA 0.515 5.033 4.470 0.079 0.000 0.291 153 S C 0.078 174.653 174.600 -0.042 0.000 1.151 153 S CA -0.500 57.665 58.200 -0.058 0.000 1.082 153 S CB 2.061 65.222 63.200 -0.065 0.000 1.019 153 S HN 0.495 nan 8.310 nan 0.000 0.492 154 E N 1.424 121.615 120.200 -0.015 0.000 2.502 154 E HA 0.031 4.429 4.350 0.079 0.000 0.261 154 E C -0.091 176.521 176.600 0.020 0.000 0.974 154 E CA 0.095 56.505 56.400 0.017 0.000 0.936 154 E CB 0.446 30.157 29.700 0.019 0.000 0.926 154 E HN 0.332 nan 8.360 nan 0.000 0.459 155 R N 2.875 123.413 120.500 0.064 0.000 2.513 155 R HA 0.164 4.552 4.340 0.079 0.000 0.301 155 R C -0.444 175.901 176.300 0.074 0.000 0.968 155 R CA -0.109 56.019 56.100 0.048 0.000 0.872 155 R CB 1.120 31.445 30.300 0.041 0.000 1.177 155 R HN 0.581 nan 8.270 nan 0.000 0.444 156 Q N 1.434 121.258 119.800 0.040 0.000 2.431 156 Q HA 0.322 4.709 4.340 0.079 0.000 0.244 156 Q C -0.284 175.725 176.000 0.016 0.000 0.880 156 Q CA 0.144 55.975 55.803 0.046 0.000 0.954 156 Q CB 0.518 29.282 28.738 0.044 0.000 1.105 156 Q HN 0.612 nan 8.270 nan 0.000 0.558 157 N N 0.455 119.153 118.700 -0.003 0.000 2.513 157 N HA 0.193 4.981 4.740 0.079 0.000 0.268 157 N C 0.340 175.820 175.510 -0.051 0.000 1.180 157 N CA 0.848 53.888 53.050 -0.016 0.000 0.948 157 N CB 0.778 39.259 38.487 -0.011 0.000 1.083 157 N HN 0.426 nan 8.380 nan 0.000 0.455 158 G N 0.525 109.292 108.800 -0.055 0.000 2.157 158 G HA2 -0.252 3.756 3.960 0.079 0.000 0.248 158 G HA3 -0.252 3.756 3.960 0.079 0.000 0.248 158 G C -0.060 174.754 174.900 -0.144 0.000 0.979 158 G CA -0.260 44.784 45.100 -0.094 0.000 0.650 158 G HN 0.450 nan 8.290 nan 0.000 0.529 159 V N 1.493 121.340 119.914 -0.111 0.000 2.439 159 V HA 0.700 4.868 4.120 0.079 0.000 0.282 159 V C 0.574 176.644 176.094 -0.040 0.000 1.039 159 V CA -0.372 61.860 62.300 -0.114 0.000 0.913 159 V CB 1.641 33.453 31.823 -0.019 0.000 0.983 159 V HN 0.302 nan 8.190 nan 0.000 0.460 160 L N 5.191 126.382 121.223 -0.054 0.000 2.410 160 L HA 0.565 4.952 4.340 0.079 0.000 0.270 160 L C -0.478 176.348 176.870 -0.074 0.000 0.983 160 L CA -0.405 54.413 54.840 -0.037 0.000 0.822 160 L CB 2.148 44.180 42.059 -0.045 0.000 1.285 160 L HN 0.667 nan 8.230 nan 0.000 0.409 161 N N 0.946 119.566 118.700 -0.134 0.000 2.335 161 N HA 0.652 5.440 4.740 0.079 0.000 0.304 161 N C -1.244 173.935 175.510 -0.552 0.000 1.135 161 N CA -0.593 52.206 53.050 -0.417 0.000 0.817 161 N CB 2.293 40.377 38.487 -0.672 0.000 1.294 161 N HN 0.371 nan 8.380 nan 0.000 0.497 162 S N 0.471 115.759 115.700 -0.686 0.000 2.548 162 S HA 0.520 5.037 4.470 0.079 0.000 0.276 162 S C -1.927 172.438 174.600 -0.392 0.000 1.129 162 S CA -0.672 57.318 58.200 -0.351 0.000 0.931 162 S CB 0.734 63.887 63.200 -0.079 0.000 1.068 162 S HN 0.488 nan 8.310 nan 0.000 0.480 163 W N 3.013 124.395 121.300 0.136 0.000 2.736 163 W HA 0.379 5.090 4.660 0.085 0.000 0.335 163 W C 0.328 176.927 176.519 0.133 0.000 1.059 163 W CA -0.794 56.645 57.345 0.158 0.000 1.226 163 W CB 1.687 31.242 29.460 0.159 0.000 1.416 163 W HN 0.772 nan 8.180 nan 0.000 0.505 164 T N -1.246 113.506 114.554 0.330 0.000 2.874 164 T HA 0.244 4.642 4.350 0.079 0.000 0.281 164 T C -0.005 174.834 174.700 0.232 0.000 0.994 164 T CA -0.593 61.632 62.100 0.208 0.000 1.015 164 T CB 1.722 70.655 68.868 0.107 0.000 1.028 164 T HN 0.148 nan 8.240 nan 0.000 0.523 165 D N 0.527 121.016 120.400 0.148 0.000 2.377 165 D HA 0.128 4.816 4.640 0.079 0.000 0.245 165 D C 0.360 176.671 176.300 0.018 0.000 1.196 165 D CA -0.315 53.770 54.000 0.143 0.000 0.962 165 D CB 0.555 41.408 40.800 0.089 0.000 1.127 165 D HN 0.717 nan 8.370 nan 0.000 0.471 166 Q N 0.978 120.734 119.800 -0.075 0.000 2.286 166 Q HA -0.078 4.309 4.340 0.079 0.000 0.290 166 Q C -0.185 175.645 176.000 -0.283 0.000 1.049 166 Q CA 0.113 55.611 55.803 -0.508 0.000 0.923 166 Q CB 0.526 29.016 28.738 -0.413 0.000 1.183 166 Q HN 0.307 nan 8.270 nan 0.000 0.383 167 D N 2.209 122.416 120.400 -0.322 0.000 2.450 167 D HA -0.058 4.629 4.640 0.079 0.000 0.247 167 D C 0.629 176.846 176.300 -0.139 0.000 1.162 167 D CA 0.446 54.337 54.000 -0.182 0.000 0.879 167 D CB 0.942 41.639 40.800 -0.171 0.000 1.163 167 D HN 0.740 nan 8.370 nan 0.000 0.472 168 S N 3.539 119.186 115.700 -0.088 0.000 2.474 168 S HA -0.151 4.367 4.470 0.079 0.000 0.235 168 S C 1.578 176.142 174.600 -0.060 0.000 0.997 168 S CA 0.608 58.770 58.200 -0.063 0.000 0.949 168 S CB 0.223 63.400 63.200 -0.038 0.000 0.766 168 S HN 0.602 nan 8.310 nan 0.000 0.517 169 K N 1.617 121.978 120.400 -0.066 0.000 2.141 169 K HA -0.031 4.337 4.320 0.079 0.000 0.202 169 K C 1.032 177.592 176.600 -0.067 0.000 1.045 169 K CA 1.384 57.637 56.287 -0.057 0.000 0.971 169 K CB 0.023 32.494 32.500 -0.048 0.000 0.795 169 K HN 0.475 nan 8.250 nan 0.000 0.459 170 D N -1.099 119.250 120.400 -0.085 0.000 2.469 170 D HA 0.082 4.770 4.640 0.079 0.000 0.215 170 D C -0.164 176.059 176.300 -0.129 0.000 1.154 170 D CA 0.062 54.008 54.000 -0.090 0.000 0.832 170 D CB 0.661 41.419 40.800 -0.070 0.000 1.008 170 D HN 0.073 nan 8.370 nan 0.000 0.506 171 S N -0.764 114.840 115.700 -0.160 0.000 3.380 171 S HA -0.195 4.322 4.470 0.079 0.000 0.300 171 S C 0.688 175.127 174.600 -0.268 0.000 1.255 171 S CA 1.223 59.293 58.200 -0.217 0.000 0.963 171 S CB -2.445 60.633 63.200 -0.204 0.000 1.106 171 S HN 0.855 nan 8.310 nan 0.000 0.629 172 T N -1.350 113.060 114.554 -0.240 0.000 2.849 172 T HA 0.726 5.123 4.350 0.079 0.000 0.276 172 T C -0.218 174.177 174.700 -0.508 0.000 0.971 172 T CA -0.531 61.457 62.100 -0.186 0.000 0.949 172 T CB 0.850 69.666 68.868 -0.085 0.000 1.093 172 T HN 0.185 nan 8.240 nan 0.000 0.545 173 Y N -1.031 119.061 120.300 -0.347 0.000 2.562 173 Y HA 0.661 5.258 4.550 0.078 0.000 0.343 173 Y C 0.372 175.750 175.900 -0.871 0.000 1.025 173 Y CA -0.858 56.924 58.100 -0.530 0.000 1.082 173 Y CB 2.706 40.826 38.460 -0.567 0.000 1.264 173 Y HN 0.781 nan 8.280 nan 0.000 0.478 174 S N 2.277 117.832 115.700 -0.241 0.000 2.595 174 S HA 0.719 5.237 4.470 0.079 0.000 0.281 174 S C -1.412 173.368 174.600 0.300 0.000 1.117 174 S CA -0.907 57.302 58.200 0.014 0.000 0.873 174 S CB 2.086 65.314 63.200 0.047 0.000 1.108 174 S HN 0.650 nan 8.310 nan 0.000 0.477 175 M N 1.883 121.729 119.600 0.411 0.000 2.484 175 M HA 0.617 5.144 4.480 0.079 0.000 0.289 175 M C -1.659 174.725 176.300 0.140 0.000 1.206 175 M CA -0.311 55.106 55.300 0.195 0.000 0.892 175 M CB 2.103 34.832 32.600 0.215 0.000 1.712 175 M HN 0.620 nan 8.290 nan 0.000 0.462 176 S N 2.123 117.813 115.700 -0.018 0.000 2.519 176 S HA 0.681 5.198 4.470 0.079 0.000 0.309 176 S C -1.431 173.096 174.600 -0.122 0.000 1.100 176 S CA -0.432 57.783 58.200 0.026 0.000 1.059 176 S CB 1.687 64.966 63.200 0.132 0.000 1.008 176 S HN 0.727 nan 8.310 nan 0.000 0.478 177 S N 3.270 118.941 115.700 -0.048 0.000 2.519 177 S HA 0.711 5.229 4.470 0.079 0.000 0.309 177 S C -1.017 173.698 174.600 0.192 0.000 1.100 177 S CA -0.367 57.882 58.200 0.082 0.000 1.059 177 S CB 1.215 64.549 63.200 0.222 0.000 1.008 177 S HN 0.743 nan 8.310 nan 0.000 0.478 178 T N 4.974 119.554 114.554 0.043 0.000 2.812 178 T HA 0.454 4.852 4.350 0.079 0.000 0.282 178 T C -1.083 173.418 174.700 -0.331 0.000 0.990 178 T CA -0.439 61.597 62.100 -0.107 0.000 0.960 178 T CB 1.161 69.951 68.868 -0.129 0.000 0.948 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 4.027 124.829 121.223 -0.701 0.000 2.262 179 L HA 0.565 4.953 4.340 0.079 0.000 0.288 179 L C -0.319 176.271 176.870 -0.466 0.000 1.035 179 L CA 0.125 54.468 54.840 -0.829 0.000 0.820 179 L CB 0.699 41.833 42.059 -1.542 0.000 1.204 179 L HN 0.560 nan 8.230 nan 0.000 0.424 180 T N 6.650 121.027 114.554 -0.295 0.000 2.749 180 T HA 0.647 5.045 4.350 0.079 0.000 0.287 180 T C -0.052 174.564 174.700 -0.140 0.000 0.970 180 T CA -0.230 61.750 62.100 -0.199 0.000 0.980 180 T CB 0.695 69.476 68.868 -0.144 0.000 0.924 180 T HN 0.477 nan 8.240 nan 0.000 0.456 181 L N 1.899 123.056 121.223 -0.111 0.000 2.235 181 L HA 0.681 5.069 4.340 0.079 0.000 0.260 181 L C 0.904 177.761 176.870 -0.021 0.000 1.025 181 L CA -1.331 53.488 54.840 -0.035 0.000 0.836 181 L CB 1.787 43.867 42.059 0.034 0.000 1.395 181 L HN 0.605 nan 8.230 nan 0.000 0.443 182 T N -3.464 111.104 114.554 0.023 0.000 2.874 182 T HA 0.184 4.581 4.350 0.079 0.000 0.281 182 T C 0.736 175.474 174.700 0.062 0.000 0.994 182 T CA -0.640 61.475 62.100 0.025 0.000 1.015 182 T CB 1.519 70.406 68.868 0.032 0.000 1.028 182 T HN 0.689 nan 8.240 nan 0.000 0.523 183 K N 0.303 120.735 120.400 0.053 0.000 2.103 183 K HA -0.208 4.159 4.320 0.079 0.000 0.207 183 K C 1.571 178.252 176.600 0.135 0.000 1.048 183 K CA 1.827 58.175 56.287 0.101 0.000 0.930 183 K CB -0.394 32.145 32.500 0.065 0.000 0.716 183 K HN 0.692 nan 8.250 nan 0.000 0.444 184 D N 0.720 121.172 120.400 0.086 0.000 2.092 184 D HA -0.163 4.524 4.640 0.079 0.000 0.193 184 D C 1.604 177.958 176.300 0.091 0.000 0.994 184 D CA 1.581 55.623 54.000 0.070 0.000 0.828 184 D CB 0.080 40.908 40.800 0.046 0.000 0.963 184 D HN 0.348 nan 8.370 nan 0.000 0.450 185 E N -1.118 119.157 120.200 0.125 0.000 2.077 185 E HA -0.212 4.185 4.350 0.079 0.000 0.193 185 E C 1.954 178.729 176.600 0.291 0.000 0.989 185 E CA 0.703 57.215 56.400 0.187 0.000 0.800 185 E CB -0.260 29.547 29.700 0.178 0.000 0.746 185 E HN 0.421 nan 8.360 nan 0.000 0.452 186 Y N 2.118 122.502 120.300 0.139 0.000 2.224 186 Y HA -0.172 4.424 4.550 0.076 0.000 0.289 186 Y C 1.604 177.620 175.900 0.194 0.000 1.146 186 Y CA 1.549 59.748 58.100 0.167 0.000 1.182 186 Y CB 0.092 38.555 38.460 0.006 0.000 0.983 186 Y HN -0.030 nan 8.280 nan 0.000 0.524 187 E N -0.395 119.830 120.200 0.042 0.000 2.482 187 E HA -0.094 4.304 4.350 0.079 0.000 0.196 187 E C 1.977 178.522 176.600 -0.092 0.000 1.047 187 E CA 0.118 56.478 56.400 -0.068 0.000 0.869 187 E CB -0.018 29.688 29.700 0.010 0.000 0.836 187 E HN 0.414 nan 8.360 nan 0.000 0.520 188 R N 0.233 120.675 120.500 -0.098 0.000 2.210 188 R HA 0.023 4.410 4.340 0.079 0.000 0.203 188 R C 0.001 175.945 176.300 -0.594 0.000 1.010 188 R CA 0.565 56.481 56.100 -0.307 0.000 1.008 188 R CB 0.319 30.427 30.300 -0.321 0.000 0.923 188 R HN 0.166 nan 8.270 nan 0.000 0.469 189 H N -2.577 116.474 119.070 -0.032 0.000 2.855 189 H HA 0.277 4.880 4.556 0.078 0.000 0.363 189 H C -0.276 174.966 175.328 -0.143 0.000 1.185 189 H CA -0.835 55.143 56.048 -0.116 0.000 1.174 189 H CB 1.670 31.315 29.762 -0.194 0.000 1.857 189 H HN -0.148 nan 8.280 nan 0.000 0.565 190 N N -0.894 117.740 118.700 -0.110 0.000 2.474 190 N HA 0.022 4.810 4.740 0.079 0.000 0.224 190 N C -0.345 175.037 175.510 -0.213 0.000 1.092 190 N CA 0.205 53.199 53.050 -0.095 0.000 0.844 190 N CB 0.889 39.339 38.487 -0.063 0.000 1.381 190 N HN 0.343 nan 8.380 nan 0.000 0.458 191 S N 0.048 115.508 115.700 -0.400 0.000 2.452 191 S HA 0.372 4.890 4.470 0.079 0.000 0.284 191 S C -1.502 172.642 174.600 -0.761 0.000 1.171 191 S CA -0.419 57.525 58.200 -0.427 0.000 1.064 191 S CB -0.177 62.869 63.200 -0.257 0.000 0.967 191 S HN 0.194 nan 8.310 nan 0.000 0.484 192 Y N 2.706 122.753 120.300 -0.422 0.000 2.350 192 Y HA 0.460 5.059 4.550 0.082 0.000 0.338 192 Y C 0.526 176.305 175.900 -0.202 0.000 0.961 192 Y CA -0.652 57.259 58.100 -0.316 0.000 1.100 192 Y CB 2.318 40.467 38.460 -0.519 0.000 1.179 192 Y HN 0.494 nan 8.280 nan 0.000 0.454 193 T N 2.264 116.866 114.554 0.081 0.000 2.886 193 T HA 0.339 4.736 4.350 0.079 0.000 0.292 193 T C -1.394 173.214 174.700 -0.154 0.000 1.012 193 T CA -0.604 61.486 62.100 -0.016 0.000 0.982 193 T CB 1.341 70.172 68.868 -0.063 0.000 1.018 193 T HN 0.721 nan 8.240 nan 0.000 0.451 194 c N 3.594 121.980 118.600 -0.356 0.000 2.281 194 c HA 0.596 5.214 4.570 0.079 0.000 0.323 194 c C -0.349 173.499 174.090 -0.403 0.000 1.270 194 c CA -0.393 55.497 56.329 -0.732 0.000 1.559 194 c CB -0.729 41.307 42.510 -0.789 0.000 2.239 194 c HN 0.931 nan 8.230 nan 0.000 0.488 195 E N 3.722 123.704 120.200 -0.364 0.000 2.176 195 E HA 0.615 5.013 4.350 0.079 0.000 0.267 195 E C -0.682 175.804 176.600 -0.189 0.000 0.893 195 E CA -0.261 56.012 56.400 -0.211 0.000 0.761 195 E CB 1.935 31.552 29.700 -0.139 0.000 1.133 195 E HN 0.830 nan 8.360 nan 0.000 0.409 196 A N 2.673 125.405 122.820 -0.148 0.000 2.318 196 A HA 0.556 4.924 4.320 0.079 0.000 0.324 196 A C -0.385 177.152 177.584 -0.078 0.000 1.170 196 A CA -0.563 51.395 52.037 -0.130 0.000 0.810 196 A CB 1.212 20.116 19.000 -0.159 0.000 1.198 196 A HN 0.482 nan 8.150 nan 0.000 0.484 197 T N 2.249 116.769 114.554 -0.056 0.000 2.770 197 T HA 0.575 4.973 4.350 0.079 0.000 0.283 197 T C -0.867 173.846 174.700 0.022 0.000 0.988 197 T CA 0.098 62.186 62.100 -0.020 0.000 0.957 197 T CB 0.399 69.254 68.868 -0.022 0.000 0.930 197 T HN 0.777 nan 8.240 nan 0.000 0.443 198 H N 1.199 120.213 119.070 -0.093 0.000 2.996 198 H HA 0.342 4.947 4.556 0.082 0.000 0.368 198 H C 0.995 176.295 175.328 -0.048 0.000 1.185 198 H CA -1.001 54.990 56.048 -0.096 0.000 1.160 198 H CB 1.492 31.174 29.762 -0.133 0.000 1.820 198 H HN 0.491 nan 8.280 nan 0.000 0.547 199 K N 0.547 120.631 120.400 -0.527 0.000 2.286 199 K HA -0.156 4.212 4.320 0.079 0.000 0.203 199 K C 0.934 177.441 176.600 -0.155 0.000 1.045 199 K CA 2.041 58.142 56.287 -0.310 0.000 0.935 199 K CB -0.246 32.054 32.500 -0.333 0.000 0.737 199 K HN 0.571 nan 8.250 nan 0.000 0.460 200 T N -2.205 112.303 114.554 -0.076 0.000 3.163 200 T HA 0.010 4.408 4.350 0.079 0.000 0.260 200 T C 0.515 175.258 174.700 0.072 0.000 1.156 200 T CA 0.159 62.313 62.100 0.091 0.000 1.072 200 T CB 0.020 69.051 68.868 0.272 0.000 0.937 200 T HN 0.196 nan 8.240 nan 0.000 0.528 201 S N 0.306 116.030 115.700 0.040 0.000 2.566 201 S HA 0.425 4.942 4.470 0.079 0.000 0.273 201 S C 0.996 175.599 174.600 0.005 0.000 1.157 201 S CA -0.099 58.118 58.200 0.028 0.000 0.938 201 S CB 1.583 64.805 63.200 0.038 0.000 1.087 201 S HN 0.373 nan 8.310 nan 0.000 0.474 202 T N 1.250 115.804 114.554 0.001 0.000 2.915 202 T HA 0.149 4.546 4.350 0.079 0.000 0.269 202 T C 0.736 175.431 174.700 -0.008 0.000 1.071 202 T CA 0.658 62.754 62.100 -0.007 0.000 1.132 202 T CB -0.170 68.695 68.868 -0.005 0.000 0.878 202 T HN 0.390 nan 8.240 nan 0.000 0.479 203 S N 2.308 118.005 115.700 -0.005 0.000 2.537 203 S HA 0.591 5.108 4.470 0.079 0.000 0.301 203 S C -2.750 171.844 174.600 -0.011 0.000 1.092 203 S CA -1.317 56.877 58.200 -0.009 0.000 1.048 203 S CB 1.693 64.888 63.200 -0.009 0.000 1.053 203 S HN 0.155 nan 8.310 nan 0.000 0.501 204 P HA 0.197 nan 4.420 nan 0.000 0.268 204 P C -0.783 176.496 177.300 -0.035 0.000 1.205 204 P CA -0.067 63.014 63.100 -0.032 0.000 0.771 204 P CB 0.259 31.933 31.700 -0.043 0.000 0.858 205 I N 2.288 122.833 120.570 -0.042 0.000 2.395 205 I HA 0.193 4.410 4.170 0.079 0.000 0.289 205 I C -0.029 176.049 176.117 -0.066 0.000 1.023 205 I CA -0.406 60.868 61.300 -0.043 0.000 1.350 205 I CB 0.839 38.814 38.000 -0.042 0.000 1.409 205 I HN -0.016 nan 8.210 nan 0.000 0.507 206 V N 6.749 126.630 119.914 -0.055 0.000 2.604 206 V HA 0.505 4.673 4.120 0.079 0.000 0.305 206 V C -0.216 175.844 176.094 -0.056 0.000 1.043 206 V CA -0.818 61.441 62.300 -0.068 0.000 0.888 206 V CB 1.949 33.739 31.823 -0.056 0.000 0.995 206 V HN 0.566 nan 8.190 nan 0.000 0.429 207 K N 2.328 122.685 120.400 -0.071 0.000 2.427 207 K HA 0.824 5.191 4.320 0.079 0.000 0.252 207 K C -0.736 175.857 176.600 -0.011 0.000 0.931 207 K CA -0.390 55.874 56.287 -0.038 0.000 0.793 207 K CB 2.153 34.623 32.500 -0.051 0.000 1.211 207 K HN 0.735 nan 8.250 nan 0.000 0.426 208 S N 1.907 117.637 115.700 0.049 0.000 2.625 208 S HA 0.850 5.368 4.470 0.079 0.000 0.271 208 S C -1.865 172.858 174.600 0.205 0.000 1.161 208 S CA -0.742 57.505 58.200 0.077 0.000 0.820 208 S CB 0.780 63.975 63.200 -0.009 0.000 1.137 208 S HN 0.468 nan 8.310 nan 0.000 0.470 209 F N 0.527 120.536 119.950 0.099 0.000 2.713 209 F HA 0.697 5.294 4.527 0.118 0.000 0.311 209 F C -1.499 174.393 175.800 0.154 0.000 1.141 209 F CA -0.999 57.064 58.000 0.104 0.000 0.939 209 F CB 0.863 39.924 39.000 0.102 0.000 1.325 209 F HN 0.414 nan 8.300 nan 0.000 0.453 210 N N 2.004 120.872 118.700 0.281 0.000 2.392 210 N HA 0.313 5.100 4.740 0.079 0.000 0.283 210 N C 0.581 176.314 175.510 0.370 0.000 1.003 210 N CA -0.711 52.437 53.050 0.164 0.000 0.892 210 N CB 2.429 40.974 38.487 0.096 0.000 1.193 210 N HN 0.915 nan 8.380 nan 0.000 0.487 211 R N 2.544 123.237 120.500 0.322 0.000 2.083 211 R HA -0.166 4.222 4.340 0.079 0.000 0.237 211 R C 1.285 177.696 176.300 0.186 0.000 1.137 211 R CA 1.720 58.014 56.100 0.325 0.000 0.951 211 R CB -0.090 30.233 30.300 0.039 0.000 0.851 211 R HN 0.615 nan 8.270 nan 0.000 0.434 212 N N 0.597 119.359 118.700 0.103 0.000 2.585 212 N HA -0.184 4.604 4.740 0.079 0.000 0.188 212 N C 0.476 176.035 175.510 0.082 0.000 1.102 212 N CA 1.358 54.449 53.050 0.069 0.000 0.920 212 N CB -0.052 38.456 38.487 0.035 0.000 0.963 212 N HN 0.548 nan 8.380 nan 0.000 0.447 213 E N -0.997 119.274 120.200 0.118 0.000 2.415 213 E HA 0.214 4.612 4.350 0.079 0.000 0.197 213 E C -0.205 176.455 176.600 0.100 0.000 1.007 213 E CA 0.008 56.469 56.400 0.102 0.000 0.890 213 E CB 0.427 30.195 29.700 0.113 0.000 0.891 213 E HN 0.311 nan 8.360 nan 0.000 0.496 214 C N 0.000 119.380 119.300 0.134 0.000 2.653 214 C HA 0.000 4.508 4.460 0.079 0.000 0.325 214 C CA 0.000 59.079 59.018 0.101 0.000 1.963 214 C CB 0.000 27.771 27.740 0.051 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568