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 3i2c_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG LVQPKGSLKL ScAASGFNFN TYAMHWVRQA PGKGLEWIGR DATA SEQUENCE IRSKSHNYAT DYADPVKDRF TISRDDSQGL LYLLMNNLKT EDTAMYYcMR DATA SEQUENCE EGIYGSFAYW GQGTLVTVSA AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR DC 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 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N 2.097 121.936 119.914 -0.126 0.000 2.599 2 V HA 0.157 4.279 4.120 0.003 0.000 0.300 2 V C -0.315 175.700 176.094 -0.132 0.000 1.034 2 V CA 0.565 62.721 62.300 -0.241 0.000 1.115 2 V CB 0.502 31.725 31.823 -1.000 0.000 0.934 2 V HN 0.311 nan 8.190 nan 0.000 0.485 3 Q N 4.283 124.096 119.800 0.021 0.000 2.359 3 Q HA 0.527 4.869 4.340 0.003 0.000 0.274 3 Q C -1.763 174.305 176.000 0.113 0.000 1.074 3 Q CA -0.882 54.957 55.803 0.061 0.000 0.810 3 Q CB 2.787 31.552 28.738 0.046 0.000 1.342 3 Q HN 0.398 nan 8.270 nan 0.000 0.427 4 L N 2.313 123.597 121.223 0.101 0.000 2.372 4 L HA 0.469 4.811 4.340 0.003 0.000 0.273 4 L C -0.531 176.383 176.870 0.073 0.000 0.989 4 L CA -0.670 54.224 54.840 0.089 0.000 0.841 4 L CB 1.640 43.744 42.059 0.075 0.000 1.225 4 L HN 0.331 nan 8.230 nan 0.000 0.414 5 V N 3.696 123.638 119.914 0.046 0.000 2.347 5 V HA 0.421 4.543 4.120 0.003 0.000 0.280 5 V C 0.246 176.371 176.094 0.051 0.000 1.021 5 V CA -0.634 61.694 62.300 0.047 0.000 0.847 5 V CB 1.688 33.528 31.823 0.028 0.000 0.990 5 V HN 0.724 nan 8.190 nan 0.000 0.444 6 Q N 2.742 122.588 119.800 0.077 0.000 2.230 6 Q HA 0.715 5.057 4.340 0.003 0.000 0.248 6 Q C -0.249 175.803 176.000 0.087 0.000 0.915 6 Q CA -0.234 55.635 55.803 0.109 0.000 0.900 6 Q CB 1.815 30.639 28.738 0.143 0.000 1.229 6 Q HN 0.984 nan 8.270 nan 0.000 0.439 7 S N -0.020 115.739 115.700 0.098 0.000 2.565 7 S HA 0.816 5.287 4.470 0.003 0.000 0.269 7 S C 0.144 174.773 174.600 0.048 0.000 1.153 7 S CA -0.117 58.117 58.200 0.057 0.000 0.835 7 S CB 1.741 64.964 63.200 0.038 0.000 1.122 7 S HN 0.911 nan 8.310 nan 0.000 0.462 8 G N 0.046 108.850 108.800 0.007 0.000 2.380 8 G HA2 0.104 4.066 3.960 0.003 0.000 0.197 8 G HA3 0.104 4.066 3.960 0.003 0.000 0.197 8 G C 0.595 175.457 174.900 -0.062 0.000 1.001 8 G CA -0.003 45.080 45.100 -0.029 0.000 0.668 8 G HN 1.574 nan 8.290 nan 0.000 0.483 9 G N 0.340 109.111 108.800 -0.050 0.000 2.491 9 G HA2 0.672 4.634 3.960 0.003 0.000 0.238 9 G HA3 0.672 4.634 3.960 0.003 0.000 0.238 9 G C 0.486 175.350 174.900 -0.061 0.000 1.277 9 G CA 0.869 45.932 45.100 -0.062 0.000 0.851 9 G HN 1.603 nan 8.290 nan 0.000 0.573 10 G N -0.030 108.732 108.800 -0.064 0.000 2.320 10 G HA2 0.379 4.341 3.960 0.003 0.000 0.296 10 G HA3 0.379 4.341 3.960 0.003 0.000 0.296 10 G C -1.070 173.805 174.900 -0.042 0.000 1.306 10 G CA -1.052 44.012 45.100 -0.059 0.000 0.836 10 G HN 0.780 nan 8.290 nan 0.000 0.517 11 L N 0.600 121.809 121.223 -0.024 0.000 2.455 11 L HA 0.560 4.902 4.340 0.003 0.000 0.272 11 L C -0.406 176.482 176.870 0.030 0.000 1.174 11 L CA -0.130 54.727 54.840 0.028 0.000 0.869 11 L CB 0.745 42.858 42.059 0.089 0.000 1.130 11 L HN 0.311 nan 8.230 nan 0.000 0.474 12 V N 4.607 124.546 119.914 0.041 0.000 2.925 12 V HA 0.284 4.406 4.120 0.003 0.000 0.311 12 V C -0.391 175.733 176.094 0.050 0.000 1.104 12 V CA -0.812 61.503 62.300 0.024 0.000 0.954 12 V CB 2.299 34.111 31.823 -0.019 0.000 1.022 12 V HN 0.727 nan 8.190 nan 0.000 0.427 13 Q N 3.529 123.351 119.800 0.037 0.000 2.352 13 Q HA 0.265 4.607 4.340 0.003 0.000 0.260 13 Q C -2.376 173.642 176.000 0.030 0.000 0.976 13 Q CA -1.542 54.284 55.803 0.038 0.000 0.881 13 Q CB 0.722 29.474 28.738 0.024 0.000 1.235 13 Q HN 0.417 nan 8.270 nan 0.000 0.419 14 P HA -0.104 nan 4.420 nan 0.000 0.265 14 P C -0.471 176.840 177.300 0.019 0.000 1.187 14 P CA 0.530 63.649 63.100 0.032 0.000 0.766 14 P CB 0.402 32.121 31.700 0.032 0.000 0.820 15 K N -0.809 119.603 120.400 0.019 0.000 3.587 15 K HA -0.152 4.170 4.320 0.003 0.000 0.294 15 K C 1.098 177.696 176.600 -0.003 0.000 1.279 15 K CA 1.213 57.505 56.287 0.009 0.000 1.004 15 K CB -2.130 30.373 32.500 0.006 0.000 1.276 15 K HN 0.711 nan 8.250 nan 0.000 0.459 16 G N 0.754 109.550 108.800 -0.007 0.000 2.611 16 G HA2 0.419 4.381 3.960 0.003 0.000 0.273 16 G HA3 0.419 4.381 3.960 0.003 0.000 0.273 16 G C -0.036 174.836 174.900 -0.048 0.000 1.305 16 G CA 0.236 45.321 45.100 -0.025 0.000 1.010 16 G HN 0.303 nan 8.290 nan 0.000 0.509 17 S N -1.895 113.762 115.700 -0.073 0.000 2.627 17 S HA 0.768 5.240 4.470 0.003 0.000 0.283 17 S C -1.225 173.289 174.600 -0.143 0.000 1.127 17 S CA -0.801 57.328 58.200 -0.118 0.000 0.863 17 S CB 2.146 65.276 63.200 -0.116 0.000 1.121 17 S HN 0.978 nan 8.310 nan 0.000 0.479 18 L N 0.608 121.706 121.223 -0.209 0.000 2.545 18 L HA 0.682 5.024 4.340 0.003 0.000 0.258 18 L C -1.455 175.248 176.870 -0.278 0.000 0.942 18 L CA -0.390 54.317 54.840 -0.220 0.000 0.855 18 L CB 2.213 44.132 42.059 -0.233 0.000 1.374 18 L HN 0.951 nan 8.230 nan 0.000 0.411 19 K N 4.144 124.412 120.400 -0.221 0.000 2.274 19 K HA 0.755 5.077 4.320 0.003 0.000 0.262 19 K C -1.619 174.878 176.600 -0.173 0.000 0.961 19 K CA -0.392 55.766 56.287 -0.216 0.000 0.833 19 K CB 0.997 33.398 32.500 -0.166 0.000 1.102 19 K HN 0.656 nan 8.250 nan 0.000 0.436 20 L N 2.559 123.643 121.223 -0.233 0.000 2.334 20 L HA 0.488 4.830 4.340 0.003 0.000 0.275 20 L C -0.286 176.639 176.870 0.092 0.000 1.036 20 L CA -0.854 53.903 54.840 -0.138 0.000 0.807 20 L CB 2.000 43.858 42.059 -0.334 0.000 1.231 20 L HN 0.658 nan 8.230 nan 0.000 0.438 21 S N 0.380 116.202 115.700 0.204 0.000 2.568 21 S HA 0.511 4.983 4.470 0.003 0.000 0.302 21 S C -1.080 173.672 174.600 0.253 0.000 1.082 21 S CA -0.594 57.750 58.200 0.240 0.000 1.009 21 S CB 2.081 65.386 63.200 0.175 0.000 1.069 21 S HN 0.707 nan 8.310 nan 0.000 0.500 22 c N 2.886 121.564 118.600 0.130 0.000 2.478 22 c HA 0.762 5.334 4.570 0.003 0.000 0.334 22 c C 0.085 174.136 174.090 -0.064 0.000 1.106 22 c CA -0.540 55.815 56.329 0.043 0.000 1.363 22 c CB -1.185 41.285 42.510 -0.066 0.000 1.941 22 c HN 0.971 nan 8.230 nan 0.000 0.436 23 A N 4.710 127.497 122.820 -0.056 0.000 2.354 23 A HA 0.724 5.046 4.320 0.003 0.000 0.281 23 A C 0.413 177.942 177.584 -0.091 0.000 1.174 23 A CA 0.328 52.299 52.037 -0.111 0.000 0.828 23 A CB 0.299 19.255 19.000 -0.073 0.000 1.099 23 A HN 1.736 nan 8.150 nan 0.000 0.516 24 A N 2.640 125.348 122.820 -0.187 0.000 2.325 24 A HA 0.890 5.212 4.320 0.003 0.000 0.333 24 A C 0.161 177.611 177.584 -0.224 0.000 1.155 24 A CA 0.122 52.095 52.037 -0.106 0.000 0.814 24 A CB 0.922 19.898 19.000 -0.040 0.000 1.206 24 A HN 2.226 nan 8.150 nan 0.000 0.482 25 S N -0.361 115.256 115.700 -0.138 0.000 2.558 25 S HA 0.652 5.124 4.470 0.003 0.000 0.277 25 S C 0.197 174.772 174.600 -0.041 0.000 1.143 25 S CA 0.266 58.367 58.200 -0.164 0.000 0.865 25 S CB 0.931 64.079 63.200 -0.087 0.000 1.102 25 S HN 2.678 nan 8.310 nan 0.000 0.454 26 G N 0.478 109.240 108.800 -0.064 0.000 2.179 26 G HA2 -0.010 3.952 3.960 0.003 0.000 0.220 26 G HA3 -0.010 3.952 3.960 0.003 0.000 0.220 26 G C -0.250 174.740 174.900 0.151 0.000 0.990 26 G CA 0.400 45.531 45.100 0.051 0.000 0.646 26 G HN 2.015 nan 8.290 nan 0.000 0.517 27 F N -1.282 118.630 119.950 -0.064 0.000 2.685 27 F HA 0.764 5.293 4.527 0.003 0.000 0.315 27 F C -0.633 175.209 175.800 0.070 0.000 1.126 27 F CA -2.314 55.667 58.000 -0.031 0.000 0.950 27 F CB 0.603 39.509 39.000 -0.157 0.000 1.360 27 F HN -0.067 nan 8.300 nan 0.000 0.469 28 N N 1.749 120.581 118.700 0.221 0.000 2.466 28 N HA 0.091 4.833 4.740 0.003 0.000 0.263 28 N C 0.518 176.173 175.510 0.243 0.000 1.178 28 N CA -0.166 52.976 53.050 0.153 0.000 0.983 28 N CB -0.259 38.329 38.487 0.168 0.000 1.331 28 N HN 0.694 nan 8.380 nan 0.000 0.500 29 F N 3.757 123.589 119.950 -0.195 0.000 2.091 29 F HA -0.252 4.277 4.527 0.003 0.000 0.299 29 F C 1.983 177.863 175.800 0.133 0.000 1.103 29 F CA 1.639 59.560 58.000 -0.131 0.000 1.228 29 F CB -0.120 38.691 39.000 -0.315 0.000 0.984 29 F HN 0.619 nan 8.300 nan 0.000 0.477 30 N N -0.317 118.470 118.700 0.146 0.000 2.609 30 N HA -0.134 4.608 4.740 0.003 0.000 0.190 30 N C 1.196 176.687 175.510 -0.032 0.000 1.157 30 N CA 1.447 54.528 53.050 0.052 0.000 0.918 30 N CB -1.046 37.507 38.487 0.109 0.000 0.978 30 N HN 0.519 nan 8.380 nan 0.000 0.448 31 T N -4.175 110.380 114.554 0.002 0.000 3.023 31 T HA 0.123 4.475 4.350 0.003 0.000 0.249 31 T C 0.388 174.968 174.700 -0.201 0.000 1.050 31 T CA -0.109 61.923 62.100 -0.113 0.000 1.088 31 T CB -0.303 68.462 68.868 -0.172 0.000 0.946 31 T HN 0.041 nan 8.240 nan 0.000 0.480 32 Y N 2.059 122.311 120.300 -0.080 0.000 2.323 32 Y HA 0.663 5.215 4.550 0.004 0.000 0.331 32 Y C 0.787 176.617 175.900 -0.117 0.000 1.092 32 Y CA -1.361 56.699 58.100 -0.067 0.000 1.150 32 Y CB 0.874 39.323 38.460 -0.018 0.000 1.200 32 Y HN 0.273 nan 8.280 nan 0.000 0.472 33 A N 4.761 127.641 122.820 0.100 0.000 2.445 33 A HA 0.497 4.819 4.320 0.003 0.000 0.242 33 A C -0.267 177.394 177.584 0.128 0.000 1.075 33 A CA -0.252 51.833 52.037 0.080 0.000 0.777 33 A CB 0.079 19.154 19.000 0.125 0.000 1.013 33 A HN 0.653 nan 8.150 nan 0.000 0.493 34 M N 1.023 120.644 119.600 0.035 0.000 2.662 34 M HA 0.482 4.964 4.480 0.003 0.000 0.310 34 M C -0.981 175.278 176.300 -0.068 0.000 1.204 34 M CA -0.356 54.957 55.300 0.022 0.000 0.891 34 M CB 1.713 34.290 32.600 -0.039 0.000 1.732 34 M HN 0.836 nan 8.290 nan 0.000 0.467 35 H N -0.973 117.973 119.070 -0.208 0.000 2.895 35 H HA 0.576 5.134 4.556 0.003 0.000 0.373 35 H C -1.670 173.414 175.328 -0.406 0.000 1.174 35 H CA -0.197 55.742 56.048 -0.183 0.000 1.144 35 H CB 1.641 31.242 29.762 -0.269 0.000 1.793 35 H HN 0.585 nan 8.280 nan 0.000 0.551 36 W N 1.363 122.659 121.300 -0.006 0.000 2.689 36 W HA 0.675 5.337 4.660 0.003 0.000 0.340 36 W C -0.855 175.675 176.519 0.018 0.000 1.060 36 W CA -0.602 56.758 57.345 0.025 0.000 1.218 36 W CB 1.618 31.133 29.460 0.092 0.000 1.410 36 W HN 0.234 nan 8.180 nan 0.000 0.528 37 V N 2.740 122.864 119.914 0.349 0.000 2.925 37 V HA 0.617 4.739 4.120 0.003 0.000 0.311 37 V C -0.516 175.770 176.094 0.320 0.000 1.104 37 V CA -1.236 61.251 62.300 0.311 0.000 0.954 37 V CB 2.286 34.276 31.823 0.278 0.000 1.022 37 V HN 0.611 nan 8.190 nan 0.000 0.427 38 R N 2.798 123.388 120.500 0.150 0.000 2.892 38 R HA 0.865 5.207 4.340 0.003 0.000 0.265 38 R C -0.940 175.369 176.300 0.015 0.000 1.025 38 R CA -0.810 55.194 56.100 -0.159 0.000 0.982 38 R CB 1.804 31.815 30.300 -0.483 0.000 1.185 38 R HN 0.605 nan 8.270 nan 0.000 0.484 39 Q N 1.538 121.302 119.800 -0.061 0.000 2.444 39 Q HA 0.419 4.761 4.340 0.003 0.000 0.239 39 Q C -1.580 174.423 176.000 0.003 0.000 0.853 39 Q CA -0.520 55.314 55.803 0.052 0.000 0.856 39 Q CB 1.952 30.803 28.738 0.189 0.000 1.413 39 Q HN 0.921 nan 8.270 nan 0.000 0.437 40 A N 4.525 127.353 122.820 0.015 0.000 2.425 40 A HA 0.504 4.826 4.320 0.003 0.000 0.242 40 A C -2.271 175.344 177.584 0.051 0.000 1.077 40 A CA -0.950 51.105 52.037 0.031 0.000 0.781 40 A CB -0.194 18.833 19.000 0.045 0.000 1.020 40 A HN 0.575 nan 8.150 nan 0.000 0.494 41 P HA 0.185 nan 4.420 nan 0.000 0.260 41 P C 0.831 178.171 177.300 0.067 0.000 1.185 41 P CA 2.097 65.238 63.100 0.069 0.000 0.763 41 P CB 0.248 32.000 31.700 0.087 0.000 0.776 42 G N 1.899 110.738 108.800 0.064 0.000 2.221 42 G HA2 -0.267 3.695 3.960 0.003 0.000 0.265 42 G HA3 -0.267 3.695 3.960 0.003 0.000 0.265 42 G C 0.103 175.034 174.900 0.052 0.000 1.041 42 G CA 0.113 45.248 45.100 0.057 0.000 0.807 42 G HN 0.536 nan 8.290 nan 0.000 0.502 43 K N -1.312 119.121 120.400 0.055 0.000 2.126 43 K HA 0.698 5.020 4.320 0.003 0.000 0.245 43 K C 0.931 177.566 176.600 0.058 0.000 1.068 43 K CA -0.517 55.802 56.287 0.054 0.000 0.877 43 K CB 1.048 33.581 32.500 0.054 0.000 1.406 43 K HN 0.271 nan 8.250 nan 0.000 0.490 44 G N 0.364 109.201 108.800 0.062 0.000 2.543 44 G HA2 0.486 4.448 3.960 0.003 0.000 0.290 44 G HA3 0.486 4.448 3.960 0.003 0.000 0.290 44 G C -0.691 174.267 174.900 0.097 0.000 1.310 44 G CA -0.753 44.389 45.100 0.070 0.000 1.025 44 G HN 0.282 nan 8.290 nan 0.000 0.502 45 L N 0.148 121.441 121.223 0.118 0.000 2.292 45 L HA 0.444 4.786 4.340 0.003 0.000 0.284 45 L C 0.142 177.129 176.870 0.196 0.000 1.065 45 L CA -0.206 54.739 54.840 0.175 0.000 0.806 45 L CB 1.238 43.418 42.059 0.201 0.000 1.175 45 L HN 0.458 nan 8.230 nan 0.000 0.431 46 E N 1.537 121.864 120.200 0.213 0.000 2.248 46 E HA 0.183 4.535 4.350 0.003 0.000 0.267 46 E C -1.582 175.207 176.600 0.315 0.000 0.877 46 E CA -0.826 55.714 56.400 0.234 0.000 0.759 46 E CB 2.404 32.201 29.700 0.161 0.000 1.182 46 E HN 0.412 nan 8.360 nan 0.000 0.418 47 W N 4.096 125.495 121.300 0.165 0.000 2.238 47 W HA 0.225 4.887 4.660 0.003 0.000 0.321 47 W C -0.049 176.589 176.519 0.199 0.000 1.293 47 W CA 0.064 57.522 57.345 0.188 0.000 1.204 47 W CB 0.413 29.997 29.460 0.206 0.000 1.167 47 W HN 0.635 nan 8.180 nan 0.000 0.553 48 I N 3.383 123.768 120.570 -0.308 0.000 2.899 48 I HA 0.404 4.576 4.170 0.003 0.000 0.257 48 I C 1.255 176.908 176.117 -0.774 0.000 1.115 48 I CA 0.737 61.867 61.300 -0.285 0.000 1.451 48 I CB -0.048 38.031 38.000 0.132 0.000 1.251 48 I HN 0.537 nan 8.210 nan 0.000 0.456 49 G N 0.399 108.535 108.800 -1.107 0.000 2.338 49 G HA2 0.380 4.342 3.960 0.003 0.000 0.295 49 G HA3 0.380 4.342 3.960 0.003 0.000 0.295 49 G C -1.757 172.865 174.900 -0.462 0.000 1.461 49 G CA -0.714 43.737 45.100 -1.081 0.000 0.817 49 G HN 0.032 nan 8.290 nan 0.000 0.556 50 R N -0.326 119.988 120.500 -0.309 0.000 2.686 50 R HA 0.775 5.117 4.340 0.003 0.000 0.286 50 R C -1.490 174.667 176.300 -0.238 0.000 0.969 50 R CA -0.890 54.992 56.100 -0.363 0.000 0.898 50 R CB 1.981 32.080 30.300 -0.335 0.000 1.183 50 R HN 0.594 nan 8.270 nan 0.000 0.456 51 I N 3.726 124.205 120.570 -0.152 0.000 2.406 51 I HA 0.417 4.589 4.170 0.003 0.000 0.290 51 I C -0.180 175.921 176.117 -0.027 0.000 0.999 51 I CA -0.778 60.501 61.300 -0.033 0.000 1.124 51 I CB 1.310 39.360 38.000 0.083 0.000 1.289 51 I HN 0.692 nan 8.210 nan 0.000 0.441 52 R N 3.589 124.086 120.500 -0.005 0.000 2.519 52 R HA 0.414 4.756 4.340 0.003 0.000 0.244 52 R C 0.035 176.307 176.300 -0.047 0.000 1.241 52 R CA -0.723 55.368 56.100 -0.015 0.000 1.120 52 R CB 0.659 30.952 30.300 -0.012 0.000 1.333 52 R HN 0.570 nan 8.270 nan 0.000 0.587 53 S N 0.051 115.714 115.700 -0.061 0.000 2.624 53 S HA 0.022 4.494 4.470 0.003 0.000 0.263 53 S C 1.198 175.561 174.600 -0.395 0.000 1.287 53 S CA -0.362 57.739 58.200 -0.164 0.000 0.990 53 S CB 0.998 64.138 63.200 -0.099 0.000 0.950 53 S HN 0.553 nan 8.310 nan 0.000 0.561 54 K N 0.956 121.041 120.400 -0.526 0.000 2.089 54 K HA -0.148 4.174 4.320 0.003 0.000 0.210 54 K C 1.954 178.283 176.600 -0.452 0.000 1.048 54 K CA 2.126 57.963 56.287 -0.750 0.000 0.926 54 K CB -0.620 31.688 32.500 -0.320 0.000 0.714 54 K HN 0.717 nan 8.250 nan 0.000 0.448 55 S N -0.502 115.016 115.700 -0.304 0.000 2.481 55 S HA -0.088 4.384 4.470 0.003 0.000 0.231 55 S C 1.050 175.394 174.600 -0.426 0.000 0.996 55 S CA 0.551 58.562 58.200 -0.313 0.000 0.942 55 S CB -0.190 62.822 63.200 -0.313 0.000 0.768 55 S HN 0.342 nan 8.310 nan 0.000 0.520 56 H N 1.587 120.555 119.070 -0.171 0.000 2.472 56 H HA 0.358 4.916 4.556 0.003 0.000 0.287 56 H C -0.202 175.073 175.328 -0.088 0.000 1.112 56 H CA -0.361 55.624 56.048 -0.105 0.000 1.021 56 H CB -0.609 29.104 29.762 -0.082 0.000 1.635 56 H HN 0.479 nan 8.280 nan 0.000 0.559 57 N N 0.228 118.893 118.700 -0.058 0.000 2.725 57 N HA -0.272 4.470 4.740 0.003 0.000 0.249 57 N C -0.800 174.868 175.510 0.263 0.000 1.103 57 N CA 0.575 53.684 53.050 0.099 0.000 0.707 57 N CB -1.759 36.808 38.487 0.133 0.000 1.043 57 N HN 0.428 nan 8.380 nan 0.000 0.553 58 Y N -4.252 116.091 120.300 0.072 0.000 3.825 58 Y HA -0.305 4.247 4.550 0.003 0.000 0.221 58 Y C 1.041 176.975 175.900 0.058 0.000 1.195 58 Y CA 0.237 58.377 58.100 0.066 0.000 1.699 58 Y CB -2.272 36.231 38.460 0.072 0.000 1.531 58 Y HN 0.454 nan 8.280 nan 0.000 0.640 59 A N 0.260 123.163 122.820 0.138 0.000 2.498 59 A HA 0.462 4.784 4.320 0.003 0.000 0.239 59 A C 0.743 178.352 177.584 0.042 0.000 1.068 59 A CA 1.021 53.114 52.037 0.094 0.000 0.766 59 A CB 0.468 19.506 19.000 0.064 0.000 1.003 59 A HN 0.380 nan 8.150 nan 0.000 0.497 60 T N 1.433 115.996 114.554 0.015 0.000 2.887 60 T HA 0.565 4.917 4.350 0.003 0.000 0.288 60 T C -1.388 173.192 174.700 -0.201 0.000 1.021 60 T CA -0.596 61.432 62.100 -0.120 0.000 1.000 60 T CB 0.770 69.598 68.868 -0.066 0.000 1.034 60 T HN 0.687 nan 8.240 nan 0.000 0.467 61 D N 2.161 122.311 120.400 -0.417 0.000 2.947 61 D HA 0.332 4.974 4.640 0.003 0.000 0.224 61 D C -1.482 174.498 176.300 -0.533 0.000 1.230 61 D CA -0.155 53.699 54.000 -0.243 0.000 0.871 61 D CB 1.820 42.679 40.800 0.098 0.000 1.671 61 D HN 0.459 nan 8.370 nan 0.000 0.507 62 Y N 0.052 120.333 120.300 -0.032 0.000 2.499 62 Y HA 0.545 5.097 4.550 0.003 0.000 0.347 62 Y C 0.543 176.359 175.900 -0.140 0.000 0.987 62 Y CA -1.207 56.749 58.100 -0.241 0.000 1.044 62 Y CB 1.552 39.924 38.460 -0.146 0.000 1.245 62 Y HN 0.381 nan 8.280 nan 0.000 0.461 63 A N 1.317 124.064 122.820 -0.121 0.000 2.511 63 A HA 0.016 4.338 4.320 0.003 0.000 0.242 63 A C 1.096 178.717 177.584 0.061 0.000 1.069 63 A CA 0.047 52.151 52.037 0.111 0.000 0.763 63 A CB 0.016 19.079 19.000 0.106 0.000 1.001 63 A HN 0.962 nan 8.150 nan 0.000 0.498 64 D N 2.428 122.882 120.400 0.089 0.000 2.116 64 D HA -0.137 4.505 4.640 0.003 0.000 0.193 64 D C -0.595 175.683 176.300 -0.037 0.000 0.998 64 D CA 2.191 56.214 54.000 0.037 0.000 0.836 64 D CB -0.723 40.109 40.800 0.054 0.000 0.951 64 D HN 0.451 nan 8.370 nan 0.000 0.449 65 P HA -0.130 nan 4.420 nan 0.000 0.223 65 P C 1.067 178.228 177.300 -0.233 0.000 1.140 65 P CA 1.186 64.224 63.100 -0.102 0.000 0.783 65 P CB -0.144 31.512 31.700 -0.072 0.000 0.759 66 V N -6.178 113.544 119.914 -0.320 0.000 3.330 66 V HA 0.309 4.431 4.120 0.003 0.000 0.309 66 V C 1.981 177.812 176.094 -0.438 0.000 1.481 66 V CA -0.262 61.668 62.300 -0.618 0.000 1.068 66 V CB -0.009 31.116 31.823 -1.162 0.000 0.935 66 V HN -0.217 nan 8.190 nan 0.000 0.453 67 K N 1.604 121.859 120.400 -0.242 0.000 2.077 67 K HA -0.239 4.083 4.320 0.003 0.000 0.213 67 K C 1.242 177.704 176.600 -0.230 0.000 1.051 67 K CA 2.441 58.623 56.287 -0.174 0.000 0.929 67 K CB -0.221 32.252 32.500 -0.045 0.000 0.715 67 K HN 0.604 nan 8.250 nan 0.000 0.451 68 D N -0.902 119.398 120.400 -0.167 0.000 2.369 68 D HA 0.054 4.696 4.640 0.003 0.000 0.211 68 D C 1.419 177.660 176.300 -0.098 0.000 1.077 68 D CA 0.183 54.111 54.000 -0.119 0.000 0.842 68 D CB 0.449 41.209 40.800 -0.066 0.000 0.947 68 D HN 0.232 nan 8.370 nan 0.000 0.509 69 R N -0.641 119.800 120.500 -0.098 0.000 2.287 69 R HA 0.160 4.502 4.340 0.003 0.000 0.197 69 R C 0.026 176.501 176.300 0.291 0.000 0.900 69 R CA 0.078 56.225 56.100 0.078 0.000 1.052 69 R CB 0.849 31.220 30.300 0.117 0.000 1.117 69 R HN -0.075 nan 8.270 nan 0.000 0.568 70 F N 0.916 120.675 119.950 -0.318 0.000 2.492 70 F HA 0.432 4.961 4.527 0.003 0.000 0.327 70 F C 0.126 175.670 175.800 -0.428 0.000 1.079 70 F CA -1.202 56.597 58.000 -0.335 0.000 0.967 70 F CB 2.062 40.885 39.000 -0.294 0.000 1.169 70 F HN -0.307 nan 8.300 nan 0.000 0.472 71 T N 3.968 118.476 114.554 -0.076 0.000 2.937 71 T HA 0.573 4.925 4.350 0.003 0.000 0.297 71 T C -0.314 174.467 174.700 0.135 0.000 0.991 71 T CA -0.401 61.720 62.100 0.035 0.000 0.990 71 T CB 1.072 69.937 68.868 -0.005 0.000 0.991 71 T HN 0.252 nan 8.240 nan 0.000 0.440 72 I N 2.224 123.008 120.570 0.356 0.000 2.385 72 I HA 0.611 4.783 4.170 0.003 0.000 0.294 72 I C 0.463 176.743 176.117 0.272 0.000 0.988 72 I CA -0.316 61.156 61.300 0.286 0.000 1.265 72 I CB 1.596 39.784 38.000 0.314 0.000 1.388 72 I HN 0.501 nan 8.210 nan 0.000 0.480 73 S N 5.291 121.184 115.700 0.321 0.000 2.588 73 S HA 0.692 5.164 4.470 0.003 0.000 0.275 73 S C -1.079 173.769 174.600 0.412 0.000 1.130 73 S CA -0.741 57.663 58.200 0.340 0.000 0.855 73 S CB 2.012 65.412 63.200 0.333 0.000 1.116 73 S HN 0.670 nan 8.310 nan 0.000 0.472 74 R N 1.878 122.604 120.500 0.377 0.000 2.522 74 R HA 0.398 4.740 4.340 0.003 0.000 0.283 74 R C -2.299 174.194 176.300 0.320 0.000 1.074 74 R CA -0.439 55.873 56.100 0.354 0.000 0.925 74 R CB 1.393 31.921 30.300 0.380 0.000 1.205 74 R HN 0.538 nan 8.270 nan 0.000 0.436 75 D N 3.327 123.875 120.400 0.245 0.000 2.458 75 D HA 0.148 4.790 4.640 0.003 0.000 0.258 75 D C -0.043 176.337 176.300 0.134 0.000 1.134 75 D CA -0.319 53.785 54.000 0.174 0.000 0.915 75 D CB 1.212 42.094 40.800 0.137 0.000 1.028 75 D HN 0.518 nan 8.370 nan 0.000 0.508 76 D N 0.615 121.185 120.400 0.284 0.000 2.106 76 D HA -0.209 4.433 4.640 0.003 0.000 0.191 76 D C 1.945 178.324 176.300 0.131 0.000 0.997 76 D CA 1.499 55.707 54.000 0.347 0.000 0.834 76 D CB -0.096 40.904 40.800 0.334 0.000 0.956 76 D HN 0.490 nan 8.370 nan 0.000 0.448 77 S N -0.345 115.403 115.700 0.080 0.000 2.442 77 S HA -0.159 4.313 4.470 0.003 0.000 0.236 77 S C 1.615 176.190 174.600 -0.042 0.000 1.007 77 S CA 1.016 59.230 58.200 0.024 0.000 0.965 77 S CB -0.118 63.100 63.200 0.030 0.000 0.773 77 S HN 0.280 nan 8.310 nan 0.000 0.504 78 Q N -0.160 119.587 119.800 -0.088 0.000 2.217 78 Q HA 0.323 4.665 4.340 0.003 0.000 0.217 78 Q C 0.831 176.634 176.000 -0.327 0.000 0.844 78 Q CA 0.158 55.869 55.803 -0.153 0.000 0.957 78 Q CB 0.737 29.419 28.738 -0.093 0.000 1.127 78 Q HN 0.726 nan 8.270 nan 0.000 0.503 79 G N 1.858 110.328 108.800 -0.549 0.000 2.295 79 G HA2 -0.264 3.698 3.960 0.003 0.000 0.287 79 G HA3 -0.264 3.698 3.960 0.003 0.000 0.287 79 G C -0.326 173.863 174.900 -1.185 0.000 1.055 79 G CA 0.232 44.575 45.100 -1.262 0.000 0.922 79 G HN 0.214 nan 8.290 nan 0.000 0.503 80 L N -0.583 120.145 121.223 -0.824 0.000 2.346 80 L HA 0.739 5.081 4.340 0.003 0.000 0.274 80 L C 0.394 176.988 176.870 -0.459 0.000 1.007 80 L CA -1.082 53.403 54.840 -0.591 0.000 0.818 80 L CB 2.070 43.816 42.059 -0.523 0.000 1.284 80 L HN 0.148 nan 8.230 nan 0.000 0.424 81 L N 2.483 123.505 121.223 -0.335 0.000 2.346 81 L HA 0.573 4.915 4.340 0.003 0.000 0.276 81 L C -1.465 175.366 176.870 -0.066 0.000 1.006 81 L CA -0.495 54.333 54.840 -0.020 0.000 0.817 81 L CB 1.932 44.091 42.059 0.166 0.000 1.272 81 L HN 0.474 nan 8.230 nan 0.000 0.421 82 Y N 4.037 124.581 120.300 0.407 0.000 2.524 82 Y HA 0.507 5.059 4.550 0.003 0.000 0.344 82 Y C -0.339 175.587 175.900 0.044 0.000 1.012 82 Y CA -0.873 57.362 58.100 0.225 0.000 1.068 82 Y CB 2.101 40.606 38.460 0.074 0.000 1.249 82 Y HN 0.309 nan 8.280 nan 0.000 0.468 83 L N 5.333 126.397 121.223 -0.265 0.000 2.471 83 L HA 0.442 4.784 4.340 0.003 0.000 0.263 83 L C -1.701 174.853 176.870 -0.527 0.000 0.985 83 L CA -1.013 53.416 54.840 -0.686 0.000 0.868 83 L CB 0.886 41.924 42.059 -1.702 0.000 1.203 83 L HN 0.724 nan 8.230 nan 0.000 0.429 84 L N 4.452 125.465 121.223 -0.349 0.000 2.265 84 L HA 0.594 4.936 4.340 0.003 0.000 0.288 84 L C -0.239 176.330 176.870 -0.500 0.000 1.058 84 L CA -0.235 54.388 54.840 -0.363 0.000 0.809 84 L CB 1.427 43.347 42.059 -0.232 0.000 1.179 84 L HN 0.582 nan 8.230 nan 0.000 0.429 85 M N 2.203 121.408 119.600 -0.659 0.000 2.072 85 M HA 0.515 4.997 4.480 0.003 0.000 0.331 85 M C -1.176 174.874 176.300 -0.415 0.000 1.004 85 M CA -0.356 54.374 55.300 -0.949 0.000 0.952 85 M CB 0.523 32.167 32.600 -1.593 0.000 1.511 85 M HN 0.715 nan 8.290 nan 0.000 0.422 86 N N 2.126 120.721 118.700 -0.176 0.000 2.489 86 N HA 0.251 4.993 4.740 0.003 0.000 0.284 86 N C -0.345 175.181 175.510 0.027 0.000 1.158 86 N CA -0.706 52.305 53.050 -0.065 0.000 0.965 86 N CB 0.749 39.208 38.487 -0.047 0.000 1.195 86 N HN 0.821 nan 8.380 nan 0.000 0.506 87 N N 0.870 119.573 118.700 0.006 0.000 2.642 87 N HA -0.184 4.558 4.740 0.003 0.000 0.269 87 N C -1.259 174.288 175.510 0.062 0.000 1.073 87 N CA 0.184 53.250 53.050 0.027 0.000 0.748 87 N CB -0.888 37.614 38.487 0.026 0.000 0.894 87 N HN 0.398 nan 8.380 nan 0.000 0.548 88 L N 0.497 121.746 121.223 0.043 0.000 2.464 88 L HA 0.246 4.588 4.340 0.003 0.000 0.264 88 L C 1.006 177.919 176.870 0.073 0.000 1.199 88 L CA 0.303 55.186 54.840 0.071 0.000 0.818 88 L CB 0.563 42.635 42.059 0.021 0.000 1.102 88 L HN 0.281 nan 8.230 nan 0.000 0.473 89 K N 0.031 120.489 120.400 0.096 0.000 2.435 89 K HA 0.295 4.616 4.320 0.003 0.000 0.251 89 K C 0.550 177.203 176.600 0.088 0.000 0.954 89 K CA -0.779 55.555 56.287 0.078 0.000 0.820 89 K CB 1.956 34.498 32.500 0.070 0.000 1.292 89 K HN 0.453 nan 8.250 nan 0.000 0.436 90 T N 1.729 116.328 114.554 0.074 0.000 2.649 90 T HA -0.209 4.143 4.350 0.003 0.000 0.268 90 T C 1.388 176.143 174.700 0.091 0.000 1.036 90 T CA 2.000 64.149 62.100 0.081 0.000 1.157 90 T CB -0.156 68.750 68.868 0.063 0.000 0.861 90 T HN 0.641 nan 8.240 nan 0.000 0.445 91 E N 1.267 121.516 120.200 0.082 0.000 2.268 91 E HA -0.132 4.220 4.350 0.003 0.000 0.195 91 E C 1.370 178.040 176.600 0.115 0.000 0.995 91 E CA 0.866 57.316 56.400 0.084 0.000 0.836 91 E CB -0.419 29.318 29.700 0.062 0.000 0.763 91 E HN 0.496 nan 8.360 nan 0.000 0.491 92 D N 1.539 122.030 120.400 0.153 0.000 2.371 92 D HA -0.029 4.613 4.640 0.003 0.000 0.221 92 D C -0.007 176.454 176.300 0.268 0.000 0.986 92 D CA 0.516 54.664 54.000 0.246 0.000 0.899 92 D CB -0.240 40.734 40.800 0.290 0.000 0.902 92 D HN 0.058 nan 8.370 nan 0.000 0.530 93 T N 1.480 116.144 114.554 0.183 0.000 2.792 93 T HA 0.373 4.725 4.350 0.003 0.000 0.286 93 T C 0.265 175.051 174.700 0.143 0.000 0.970 93 T CA 0.133 62.334 62.100 0.169 0.000 1.187 93 T CB 0.528 69.477 68.868 0.135 0.000 0.915 93 T HN 0.159 nan 8.240 nan 0.000 0.529 94 A N 3.972 126.890 122.820 0.163 0.000 2.522 94 A HA 0.643 4.965 4.320 0.003 0.000 0.291 94 A C -0.993 176.602 177.584 0.018 0.000 1.039 94 A CA -1.035 51.009 52.037 0.012 0.000 0.643 94 A CB 0.905 19.781 19.000 -0.207 0.000 1.310 94 A HN 0.660 nan 8.150 nan 0.000 0.436 95 M N 1.095 120.645 119.600 -0.083 0.000 2.162 95 M HA 0.610 5.092 4.480 0.003 0.000 0.356 95 M C -1.645 174.472 176.300 -0.305 0.000 1.303 95 M CA 0.275 55.495 55.300 -0.132 0.000 1.116 95 M CB -0.364 32.144 32.600 -0.153 0.000 1.632 95 M HN 0.485 nan 8.290 nan 0.000 0.469 96 Y N 4.366 124.553 120.300 -0.189 0.000 2.387 96 Y HA 0.562 5.114 4.550 0.003 0.000 0.336 96 Y C -1.255 174.579 175.900 -0.109 0.000 1.067 96 Y CA -0.130 57.960 58.100 -0.017 0.000 1.114 96 Y CB 1.302 39.827 38.460 0.107 0.000 1.208 96 Y HN 0.557 nan 8.280 nan 0.000 0.458 97 Y N 1.183 121.760 120.300 0.462 0.000 2.425 97 Y HA 0.510 5.062 4.550 0.003 0.000 0.344 97 Y C -0.190 175.705 175.900 -0.007 0.000 0.969 97 Y CA -1.588 56.678 58.100 0.278 0.000 1.052 97 Y CB 1.400 40.070 38.460 0.350 0.000 1.215 97 Y HN 0.731 nan 8.280 nan 0.000 0.451 98 c N 3.999 122.460 118.600 -0.232 0.000 2.370 98 c HA 0.949 5.521 4.570 0.003 0.000 0.354 98 c C -0.202 173.590 174.090 -0.496 0.000 1.218 98 c CA -0.870 54.991 56.329 -0.781 0.000 2.154 98 c CB 0.130 41.983 42.510 -1.094 0.000 2.391 98 c HN 0.853 nan 8.230 nan 0.000 0.540 99 M N 0.961 120.190 119.600 -0.619 0.000 2.618 99 M HA 0.593 5.075 4.480 0.003 0.000 0.281 99 M C -1.164 174.927 176.300 -0.349 0.000 1.267 99 M CA -0.652 54.273 55.300 -0.625 0.000 0.845 99 M CB 1.761 33.566 32.600 -1.325 0.000 1.732 99 M HN 0.928 nan 8.290 nan 0.000 0.461 100 R N 1.070 121.422 120.500 -0.247 0.000 2.312 100 R HA 0.312 4.654 4.340 0.003 0.000 0.311 100 R C -0.639 175.656 176.300 -0.009 0.000 1.004 100 R CA -0.180 55.826 56.100 -0.156 0.000 0.902 100 R CB 1.091 31.153 30.300 -0.398 0.000 1.073 100 R HN 0.930 nan 8.270 nan 0.000 0.457 101 E N 3.129 123.415 120.200 0.144 0.000 1.858 101 E HA 0.097 4.449 4.350 0.003 0.000 0.267 101 E C 0.076 176.788 176.600 0.186 0.000 1.215 101 E CA -0.261 56.255 56.400 0.193 0.000 0.952 101 E CB 0.462 30.325 29.700 0.272 0.000 1.058 101 E HN 0.800 nan 8.360 nan 0.000 0.407 102 G N 3.542 112.394 108.800 0.086 0.000 2.580 102 G HA2 -0.070 3.892 3.960 0.003 0.000 0.225 102 G HA3 -0.070 3.892 3.960 0.003 0.000 0.225 102 G C 0.976 175.893 174.900 0.029 0.000 1.521 102 G CA 0.029 45.184 45.100 0.092 0.000 1.068 102 G HN 0.640 nan 8.290 nan 0.000 0.564 103 I N -1.160 119.412 120.570 0.003 0.000 2.065 103 I HA -0.227 3.945 4.170 0.003 0.000 0.236 103 I C 1.031 177.043 176.117 -0.175 0.000 1.028 103 I CA 1.548 62.816 61.300 -0.053 0.000 1.299 103 I CB -0.220 37.795 38.000 0.026 0.000 1.015 103 I HN 0.321 nan 8.210 nan 0.000 0.396 104 Y N 0.559 120.802 120.300 -0.094 0.000 2.525 104 Y HA 0.455 5.007 4.550 0.003 0.000 0.365 104 Y C 1.027 176.828 175.900 -0.165 0.000 0.929 104 Y CA -0.042 57.992 58.100 -0.109 0.000 1.196 104 Y CB 0.693 39.090 38.460 -0.104 0.000 1.232 104 Y HN 0.419 nan 8.280 nan 0.000 0.613 105 G N 0.232 108.980 108.800 -0.087 0.000 2.168 105 G HA2 -0.337 3.624 3.960 0.003 0.000 0.263 105 G HA3 -0.337 3.624 3.960 0.003 0.000 0.263 105 G C 0.369 174.988 174.900 -0.468 0.000 0.977 105 G CA 0.459 45.444 45.100 -0.192 0.000 0.659 105 G HN 0.516 nan 8.290 nan 0.000 0.533 106 S N -0.595 114.883 115.700 -0.370 0.000 2.624 106 S HA 0.703 5.175 4.470 0.003 0.000 0.263 106 S C -0.077 174.216 174.600 -0.511 0.000 1.287 106 S CA -0.500 57.387 58.200 -0.521 0.000 0.990 106 S CB 0.998 64.071 63.200 -0.211 0.000 0.950 106 S HN 0.448 nan 8.310 nan 0.000 0.561 107 F N 0.313 120.205 119.950 -0.096 0.000 2.311 107 F HA 0.554 5.083 4.527 0.003 0.000 0.371 107 F C 1.192 176.963 175.800 -0.049 0.000 1.083 107 F CA -1.083 56.803 58.000 -0.190 0.000 1.113 107 F CB 0.777 39.546 39.000 -0.385 0.000 1.349 107 F HN 0.798 nan 8.300 nan 0.000 0.470 108 A N 3.083 125.915 122.820 0.021 0.000 1.872 108 A HA 0.015 4.337 4.320 0.003 0.000 0.214 108 A C -0.119 177.263 177.584 -0.337 0.000 1.187 108 A CA 1.194 53.127 52.037 -0.173 0.000 0.614 108 A CB -0.230 18.636 19.000 -0.223 0.000 0.826 108 A HN 0.610 nan 8.150 nan 0.000 0.442 109 Y N -2.974 117.315 120.300 -0.020 0.000 2.446 109 Y HA 0.518 5.069 4.550 0.003 0.000 0.345 109 Y C -1.000 174.894 175.900 -0.010 0.000 0.984 109 Y CA -0.926 57.188 58.100 0.024 0.000 1.058 109 Y CB 1.273 39.646 38.460 -0.145 0.000 1.220 109 Y HN 0.293 nan 8.280 nan 0.000 0.455 110 W N 0.915 122.248 121.300 0.055 0.000 2.785 110 W HA 0.655 5.317 4.660 0.003 0.000 0.333 110 W C 0.283 176.839 176.519 0.062 0.000 1.062 110 W CA -1.290 56.057 57.345 0.004 0.000 1.233 110 W CB 1.676 31.085 29.460 -0.085 0.000 1.413 110 W HN 0.720 nan 8.180 nan 0.000 0.489 111 G N 2.025 110.984 108.800 0.265 0.000 2.636 111 G HA2 0.173 4.135 3.960 0.003 0.000 0.246 111 G HA3 0.173 4.135 3.960 0.003 0.000 0.246 111 G C 0.772 175.897 174.900 0.374 0.000 1.216 111 G CA -0.313 44.933 45.100 0.243 0.000 0.854 111 G HN 0.536 nan 8.290 nan 0.000 0.572 112 Q N 0.175 120.135 119.800 0.267 0.000 2.435 112 Q HA 0.224 4.566 4.340 0.003 0.000 0.207 112 Q C 0.816 176.990 176.000 0.289 0.000 0.956 112 Q CA 0.979 56.938 55.803 0.260 0.000 0.917 112 Q CB -0.329 28.498 28.738 0.150 0.000 0.997 112 Q HN 1.891 nan 8.270 nan 0.000 0.497 113 G N -0.076 108.844 108.800 0.199 0.000 2.697 113 G HA2 -0.075 3.887 3.960 0.003 0.000 0.686 113 G HA3 -0.075 3.887 3.960 0.003 0.000 0.686 113 G C -1.222 173.657 174.900 -0.034 0.000 1.179 113 G CA -0.226 44.797 45.100 -0.127 0.000 0.765 113 G HN 0.320 nan 8.290 nan 0.000 0.649 114 T N 0.923 115.455 114.554 -0.037 0.000 2.991 114 T HA 0.555 4.907 4.350 0.003 0.000 0.303 114 T C -0.425 174.300 174.700 0.042 0.000 1.015 114 T CA -0.410 61.704 62.100 0.023 0.000 1.007 114 T CB 1.140 70.046 68.868 0.062 0.000 1.034 114 T HN 1.341 nan 8.240 nan 0.000 0.446 115 L N 6.298 127.530 121.223 0.015 0.000 2.319 115 L HA 0.683 5.025 4.340 0.003 0.000 0.280 115 L C -0.788 176.107 176.870 0.041 0.000 1.099 115 L CA 0.011 54.871 54.840 0.035 0.000 0.828 115 L CB 0.937 42.989 42.059 -0.011 0.000 1.150 115 L HN 0.461 nan 8.230 nan 0.000 0.442 116 V N 4.231 124.215 119.914 0.116 0.000 2.378 116 V HA 0.452 4.574 4.120 0.003 0.000 0.288 116 V C -0.066 176.081 176.094 0.088 0.000 1.016 116 V CA -0.527 61.809 62.300 0.060 0.000 0.840 116 V CB 1.544 33.359 31.823 -0.012 0.000 0.994 116 V HN 0.837 nan 8.190 nan 0.000 0.431 117 T N 4.500 119.076 114.554 0.036 0.000 2.794 117 T HA 0.560 4.912 4.350 0.003 0.000 0.280 117 T C -0.270 174.482 174.700 0.087 0.000 0.987 117 T CA -0.432 61.704 62.100 0.061 0.000 0.993 117 T CB 1.623 70.484 68.868 -0.011 0.000 0.939 117 T HN 0.341 nan 8.240 nan 0.000 0.449 118 V N 3.647 123.632 119.914 0.119 0.000 2.313 118 V HA 0.758 4.880 4.120 0.003 0.000 0.278 118 V C 0.083 176.265 176.094 0.146 0.000 1.017 118 V CA -0.581 61.787 62.300 0.113 0.000 0.823 118 V CB 0.458 32.338 31.823 0.095 0.000 1.010 118 V HN 1.080 nan 8.190 nan 0.000 0.443 119 S N 3.656 119.458 115.700 0.170 0.000 2.611 119 S HA 0.754 5.226 4.470 0.003 0.000 0.268 119 S C 0.358 175.023 174.600 0.107 0.000 1.156 119 S CA 0.066 58.358 58.200 0.153 0.000 0.817 119 S CB 1.844 65.180 63.200 0.226 0.000 1.122 119 S HN 0.966 nan 8.310 nan 0.000 0.466 120 A N 0.573 123.415 122.820 0.037 0.000 2.178 120 A HA 0.726 5.048 4.320 0.003 0.000 0.211 120 A C 1.331 178.887 177.584 -0.048 0.000 1.157 120 A CA 0.599 52.638 52.037 0.003 0.000 0.780 120 A CB -1.147 17.845 19.000 -0.012 0.000 0.828 120 A HN 1.683 nan 8.150 nan 0.000 0.476 121 A N 0.505 123.237 122.820 -0.146 0.000 2.547 121 A HA 0.330 4.652 4.320 0.003 0.000 0.233 121 A C 0.364 177.826 177.584 -0.204 0.000 1.067 121 A CA 0.284 52.104 52.037 -0.361 0.000 0.763 121 A CB 0.057 18.480 19.000 -0.962 0.000 1.007 121 A HN 0.453 nan 8.150 nan 0.000 0.506 122 K N 0.364 120.664 120.400 -0.167 0.000 2.110 122 K HA 0.348 4.670 4.320 0.003 0.000 0.263 122 K C 0.229 176.927 176.600 0.164 0.000 0.975 122 K CA -0.235 56.064 56.287 0.020 0.000 0.895 122 K CB 1.401 33.908 32.500 0.010 0.000 1.060 122 K HN 0.778 nan 8.250 nan 0.000 0.448 123 T N 1.234 115.942 114.554 0.256 0.000 2.817 123 T HA 0.077 4.429 4.350 0.003 0.000 0.295 123 T C -0.480 174.380 174.700 0.267 0.000 0.958 123 T CA 0.169 62.473 62.100 0.340 0.000 1.157 123 T CB -0.079 68.931 68.868 0.237 0.000 0.898 123 T HN 0.428 nan 8.240 nan 0.000 0.536 124 T N 8.941 123.695 114.554 0.332 0.000 2.879 124 T HA 0.509 4.861 4.350 0.003 0.000 0.290 124 T C -2.693 172.131 174.700 0.208 0.000 0.993 124 T CA -1.049 61.185 62.100 0.223 0.000 0.975 124 T CB 1.899 70.870 68.868 0.171 0.000 0.981 124 T HN 0.526 nan 8.240 nan 0.000 0.439 125 P HA 0.291 nan 4.420 nan 0.000 0.272 125 P C -2.729 174.570 177.300 -0.002 0.000 1.223 125 P CA -1.474 61.678 63.100 0.087 0.000 0.784 125 P CB -0.101 31.649 31.700 0.083 0.000 0.923 126 P HA 0.189 nan 4.420 nan 0.000 0.282 126 P C -0.757 176.459 177.300 -0.140 0.000 1.259 126 P CA -0.478 62.565 63.100 -0.095 0.000 0.826 126 P CB 0.743 32.288 31.700 -0.258 0.000 1.064 127 S N 0.455 116.031 115.700 -0.206 0.000 2.461 127 S HA 0.290 4.762 4.470 0.003 0.000 0.322 127 S C 0.105 174.267 174.600 -0.730 0.000 1.063 127 S CA -0.644 57.282 58.200 -0.457 0.000 1.120 127 S CB 0.240 63.140 63.200 -0.500 0.000 0.968 127 S HN 0.177 nan 8.310 nan 0.000 0.467 128 V N 5.078 124.683 119.914 -0.516 0.000 2.455 128 V HA 0.272 4.394 4.120 0.003 0.000 0.273 128 V C -0.861 175.016 176.094 -0.362 0.000 1.045 128 V CA -0.264 61.815 62.300 -0.369 0.000 0.976 128 V CB -0.568 31.131 31.823 -0.207 0.000 0.993 128 V HN 0.684 nan 8.190 nan 0.000 0.475 129 Y N 6.320 126.632 120.300 0.020 0.000 2.429 129 Y HA 0.561 5.113 4.550 0.003 0.000 0.342 129 Y C -2.077 173.853 175.900 0.050 0.000 1.004 129 Y CA -3.341 54.780 58.100 0.035 0.000 1.075 129 Y CB 1.764 40.249 38.460 0.041 0.000 1.214 129 Y HN 0.422 nan 8.280 nan 0.000 0.455 130 P HA 0.291 nan 4.420 nan 0.000 0.278 130 P C -0.997 176.401 177.300 0.163 0.000 1.238 130 P CA -0.245 62.965 63.100 0.183 0.000 0.794 130 P CB 1.484 33.285 31.700 0.168 0.000 0.955 131 L N 1.861 123.174 121.223 0.151 0.000 2.353 131 L HA 0.599 4.941 4.340 0.003 0.000 0.270 131 L C 0.226 177.130 176.870 0.057 0.000 1.003 131 L CA -0.635 54.266 54.840 0.101 0.000 0.862 131 L CB 1.293 43.412 42.059 0.101 0.000 1.221 131 L HN 0.378 nan 8.230 nan 0.000 0.430 132 A N 4.812 127.675 122.820 0.072 0.000 2.337 132 A HA 0.918 5.240 4.320 0.003 0.000 0.329 132 A C -2.410 175.219 177.584 0.074 0.000 1.146 132 A CA -1.405 50.681 52.037 0.081 0.000 0.800 132 A CB 0.726 19.846 19.000 0.200 0.000 1.220 132 A HN 0.407 nan 8.150 nan 0.000 0.472 133 P HA 0.228 nan 4.420 nan 0.000 0.269 133 P C 0.483 177.842 177.300 0.099 0.000 1.209 133 P CA 0.208 63.352 63.100 0.073 0.000 0.776 133 P CB 0.518 32.268 31.700 0.084 0.000 0.876 134 G N 1.104 109.943 108.800 0.065 0.000 2.414 134 G HA2 0.003 3.965 3.960 0.003 0.000 0.236 134 G HA3 0.003 3.965 3.960 0.003 0.000 0.236 134 G C 1.250 176.188 174.900 0.064 0.000 1.293 134 G CA -0.004 45.131 45.100 0.057 0.000 0.869 134 G HN 0.533 nan 8.290 nan 0.000 0.556 135 S N 1.701 117.435 115.700 0.057 0.000 2.380 135 S HA -0.138 4.334 4.470 0.003 0.000 0.229 135 S C 2.081 176.707 174.600 0.042 0.000 1.043 135 S CA 1.736 59.967 58.200 0.051 0.000 1.038 135 S CB -0.264 62.958 63.200 0.037 0.000 0.872 135 S HN 1.102 nan 8.310 nan 0.000 0.456 136 A N 0.459 123.299 122.820 0.034 0.000 3.163 136 A HA 0.731 5.053 4.320 0.003 0.000 0.283 136 A C 0.189 177.790 177.584 0.029 0.000 1.412 136 A CA 0.088 52.141 52.037 0.027 0.000 1.053 136 A CB -0.568 18.444 19.000 0.020 0.000 1.082 136 A HN 0.570 nan 8.150 nan 0.000 0.639 137 A N -0.233 122.611 122.820 0.038 0.000 2.317 137 A HA 0.708 5.030 4.320 0.003 0.000 0.327 137 A C 0.335 177.942 177.584 0.038 0.000 1.178 137 A CA 0.113 52.173 52.037 0.038 0.000 0.817 137 A CB 0.400 19.427 19.000 0.046 0.000 1.189 137 A HN 1.036 nan 8.150 nan 0.000 0.489 138 Q N 0.757 120.575 119.800 0.030 0.000 2.354 138 Q HA 0.559 4.901 4.340 0.003 0.000 0.244 138 Q C 0.469 176.489 176.000 0.033 0.000 0.969 138 Q CA 0.141 55.961 55.803 0.028 0.000 0.885 138 Q CB -0.287 28.463 28.738 0.020 0.000 1.241 138 Q HN 0.943 nan 8.270 nan 0.000 0.461 139 T N 0.456 115.030 114.554 0.034 0.000 2.788 139 T HA 0.563 4.915 4.350 0.003 0.000 0.287 139 T C 0.813 175.530 174.700 0.028 0.000 1.007 139 T CA 0.323 62.446 62.100 0.038 0.000 1.005 139 T CB 0.601 69.492 68.868 0.039 0.000 1.012 139 T HN 1.283 nan 8.240 nan 0.000 0.530 140 N N -0.448 118.269 118.700 0.028 0.000 2.570 140 N HA 0.452 5.194 4.740 0.003 0.000 0.261 140 N C 0.643 176.164 175.510 0.019 0.000 1.540 140 N CA 0.606 53.668 53.050 0.019 0.000 0.959 140 N CB -0.075 38.420 38.487 0.014 0.000 1.449 140 N HN 0.839 nan 8.380 nan 0.000 0.519 141 S N -0.909 114.805 115.700 0.023 0.000 2.314 141 S HA -0.251 4.221 4.470 0.003 0.000 0.232 141 S C 0.279 174.893 174.600 0.023 0.000 1.223 141 S CA 2.104 60.317 58.200 0.022 0.000 1.673 141 S CB -1.163 62.045 63.200 0.014 0.000 2.201 141 S HN 0.886 nan 8.310 nan 0.000 0.619 142 M N 0.771 120.382 119.600 0.018 0.000 2.501 142 M HA 0.678 5.160 4.480 0.003 0.000 0.293 142 M C -0.940 175.363 176.300 0.005 0.000 1.192 142 M CA -0.527 54.778 55.300 0.009 0.000 0.886 142 M CB 2.344 34.940 32.600 -0.007 0.000 1.710 142 M HN 0.156 nan 8.290 nan 0.000 0.457 143 V N 1.613 121.521 119.914 -0.010 0.000 2.628 143 V HA 0.679 4.801 4.120 0.003 0.000 0.306 143 V C -0.745 175.267 176.094 -0.137 0.000 1.045 143 V CA -0.057 62.216 62.300 -0.045 0.000 0.905 143 V CB 2.351 34.181 31.823 0.011 0.000 0.997 143 V HN 0.906 nan 8.190 nan 0.000 0.436 144 T N 7.810 122.274 114.554 -0.150 0.000 2.794 144 T HA 0.677 5.029 4.350 0.003 0.000 0.280 144 T C -0.428 174.108 174.700 -0.273 0.000 0.987 144 T CA -0.185 61.798 62.100 -0.195 0.000 0.993 144 T CB 1.066 69.868 68.868 -0.109 0.000 0.939 144 T HN 0.547 nan 8.240 nan 0.000 0.449 145 L N 1.384 122.385 121.223 -0.370 0.000 2.256 145 L HA 0.991 5.333 4.340 0.003 0.000 0.261 145 L C 0.631 177.367 176.870 -0.223 0.000 1.022 145 L CA -0.999 53.623 54.840 -0.363 0.000 0.828 145 L CB 2.048 43.769 42.059 -0.564 0.000 1.374 145 L HN 0.827 nan 8.230 nan 0.000 0.436 146 G N -1.111 107.699 108.800 0.017 0.000 2.606 146 G HA2 0.572 4.534 3.960 0.003 0.000 0.300 146 G HA3 0.572 4.534 3.960 0.003 0.000 0.300 146 G C -2.231 172.954 174.900 0.475 0.000 1.360 146 G CA -0.351 44.922 45.100 0.289 0.000 0.783 146 G HN 0.603 nan 8.290 nan 0.000 0.484 147 c N -0.783 118.075 118.600 0.429 0.000 2.712 147 c HA 0.784 5.355 4.570 0.003 0.000 0.308 147 c C -0.881 173.316 174.090 0.179 0.000 1.201 147 c CA -0.544 55.917 56.329 0.220 0.000 1.554 147 c CB 1.229 43.750 42.510 0.019 0.000 2.117 147 c HN 0.766 nan 8.230 nan 0.000 0.480 148 L N 3.375 124.689 121.223 0.150 0.000 2.325 148 L HA 0.722 5.064 4.340 0.003 0.000 0.281 148 L C -0.782 176.137 176.870 0.081 0.000 1.004 148 L CA 0.015 54.948 54.840 0.155 0.000 0.823 148 L CB 1.519 43.709 42.059 0.218 0.000 1.236 148 L HN 0.510 nan 8.230 nan 0.000 0.415 149 V N 5.517 125.478 119.914 0.078 0.000 2.294 149 V HA 0.484 4.606 4.120 0.003 0.000 0.272 149 V C 0.024 176.224 176.094 0.177 0.000 1.027 149 V CA -0.634 61.681 62.300 0.025 0.000 0.823 149 V CB 0.883 32.672 31.823 -0.055 0.000 1.030 149 V HN 0.720 nan 8.190 nan 0.000 0.457 150 K N 2.955 123.425 120.400 0.117 0.000 2.318 150 K HA 0.662 4.984 4.320 0.003 0.000 0.249 150 K C 0.631 177.328 176.600 0.162 0.000 0.942 150 K CA -0.008 56.384 56.287 0.176 0.000 0.808 150 K CB 1.850 34.469 32.500 0.199 0.000 1.189 150 K HN 0.903 nan 8.250 nan 0.000 0.428 151 G N 3.072 111.950 108.800 0.130 0.000 2.324 151 G HA2 -0.264 3.698 3.960 0.003 0.000 0.292 151 G HA3 -0.264 3.698 3.960 0.003 0.000 0.292 151 G C -0.933 174.048 174.900 0.136 0.000 1.079 151 G CA 0.983 46.137 45.100 0.089 0.000 1.026 151 G HN 0.635 nan 8.290 nan 0.000 0.506 152 Y N -1.853 118.482 120.300 0.057 0.000 2.576 152 Y HA 0.879 5.431 4.550 0.004 0.000 0.346 152 Y C -0.821 175.240 175.900 0.268 0.000 1.018 152 Y CA -3.069 55.038 58.100 0.011 0.000 1.050 152 Y CB 1.648 39.941 38.460 -0.277 0.000 1.280 152 Y HN 0.491 nan 8.280 nan 0.000 0.474 153 F N 3.682 123.769 119.950 0.229 0.000 2.654 153 F HA 0.645 5.174 4.527 0.004 0.000 0.314 153 F C -2.951 173.107 175.800 0.430 0.000 1.116 153 F CA -1.918 56.271 58.000 0.314 0.000 1.017 153 F CB 2.354 41.455 39.000 0.167 0.000 1.285 153 F HN 0.451 nan 8.300 nan 0.000 0.448 154 P HA 0.263 nan 4.420 nan 0.000 0.332 154 P C -0.875 176.376 177.300 -0.082 0.000 1.298 154 P CA -0.236 62.492 63.100 -0.621 0.000 0.755 154 P CB 0.915 32.133 31.700 -0.803 0.000 1.465 155 E N 0.064 120.018 120.200 -0.410 0.000 2.392 155 E HA 0.198 4.550 4.350 0.003 0.000 0.256 155 E C -1.792 174.745 176.600 -0.105 0.000 1.145 155 E CA -0.924 55.318 56.400 -0.262 0.000 0.929 155 E CB -0.438 28.979 29.700 -0.472 0.000 0.998 155 E HN 0.394 nan 8.360 nan 0.000 0.442 156 P HA 0.283 nan 4.420 nan 0.000 0.287 156 P C -0.719 176.594 177.300 0.021 0.000 1.296 156 P CA -0.510 62.573 63.100 -0.028 0.000 0.811 156 P CB 0.973 32.646 31.700 -0.045 0.000 1.211 157 V N -4.227 115.657 119.914 -0.049 0.000 3.102 157 V HA 0.900 5.022 4.120 0.003 0.000 0.312 157 V C -0.531 175.511 176.094 -0.087 0.000 1.135 157 V CA -0.796 61.432 62.300 -0.119 0.000 1.022 157 V CB 1.292 32.917 31.823 -0.330 0.000 1.056 157 V HN 0.812 nan 8.190 nan 0.000 0.436 158 T N -0.463 114.034 114.554 -0.095 0.000 2.863 158 T HA 0.829 5.181 4.350 0.003 0.000 0.285 158 T C -0.850 173.786 174.700 -0.106 0.000 1.009 158 T CA -0.674 61.380 62.100 -0.077 0.000 0.989 158 T CB 1.519 70.350 68.868 -0.062 0.000 1.004 158 T HN 1.071 nan 8.240 nan 0.000 0.455 159 V N 3.266 123.124 119.914 -0.094 0.000 2.531 159 V HA 0.716 4.838 4.120 0.003 0.000 0.301 159 V C 0.001 176.016 176.094 -0.132 0.000 1.034 159 V CA -0.667 61.541 62.300 -0.154 0.000 0.865 159 V CB 1.843 33.587 31.823 -0.133 0.000 0.995 159 V HN 1.241 nan 8.190 nan 0.000 0.424 160 T N 1.415 115.840 114.554 -0.214 0.000 2.901 160 T HA 0.660 5.012 4.350 0.003 0.000 0.293 160 T C -1.374 173.169 174.700 -0.263 0.000 1.084 160 T CA -0.652 61.380 62.100 -0.113 0.000 1.008 160 T CB 1.831 70.669 68.868 -0.052 0.000 1.170 160 T HN 0.510 nan 8.240 nan 0.000 0.509 161 W N 1.168 122.456 121.300 -0.019 0.000 2.587 161 W HA 0.498 5.159 4.660 0.002 0.000 0.324 161 W C -0.054 176.462 176.519 -0.006 0.000 1.040 161 W CA -0.503 56.834 57.345 -0.013 0.000 1.222 161 W CB 0.626 30.074 29.460 -0.020 0.000 1.381 161 W HN 0.652 nan 8.180 nan 0.000 0.483 162 N N 2.171 120.990 118.700 0.199 0.000 2.699 162 N HA -0.256 4.486 4.740 0.003 0.000 0.256 162 N C 0.438 175.989 175.510 0.067 0.000 0.993 162 N CA 1.670 54.791 53.050 0.119 0.000 0.759 162 N CB -1.554 37.013 38.487 0.132 0.000 0.906 162 N HN 0.601 nan 8.380 nan 0.000 0.541 163 S N -3.615 112.101 115.700 0.027 0.000 3.011 163 S HA -0.228 4.244 4.470 0.003 0.000 0.278 163 S C 1.362 175.972 174.600 0.017 0.000 1.300 163 S CA 2.212 60.416 58.200 0.007 0.000 1.248 163 S CB -1.410 61.795 63.200 0.009 0.000 1.517 163 S HN 1.652 nan 8.310 nan 0.000 0.685 164 G N -1.000 107.825 108.800 0.042 0.000 2.367 164 G HA2 -0.155 3.807 3.960 0.003 0.000 0.181 164 G HA3 -0.155 3.807 3.960 0.003 0.000 0.181 164 G C 0.646 175.578 174.900 0.053 0.000 1.000 164 G CA 0.533 45.658 45.100 0.043 0.000 0.693 164 G HN 0.756 nan 8.290 nan 0.000 0.480 165 S N 0.071 115.808 115.700 0.062 0.000 2.428 165 S HA 0.213 4.685 4.470 0.003 0.000 0.230 165 S C 0.965 175.600 174.600 0.059 0.000 1.014 165 S CA 0.500 58.733 58.200 0.055 0.000 0.957 165 S CB -0.012 63.222 63.200 0.056 0.000 0.784 165 S HN 0.439 nan 8.310 nan 0.000 0.499 166 L N 2.364 123.642 121.223 0.092 0.000 2.277 166 L HA 0.364 4.706 4.340 0.003 0.000 0.284 166 L C 0.542 177.457 176.870 0.074 0.000 1.028 166 L CA -0.352 54.530 54.840 0.069 0.000 0.835 166 L CB 1.214 43.314 42.059 0.070 0.000 1.215 166 L HN 0.171 nan 8.230 nan 0.000 0.425 167 S N -1.583 114.130 115.700 0.022 0.000 2.733 167 S HA 0.088 4.560 4.470 0.003 0.000 0.247 167 S C 1.181 175.756 174.600 -0.042 0.000 1.043 167 S CA -0.275 57.930 58.200 0.008 0.000 1.066 167 S CB 0.769 63.974 63.200 0.008 0.000 1.045 167 S HN 0.449 nan 8.310 nan 0.000 0.586 168 S N 1.921 117.586 115.700 -0.058 0.000 2.329 168 S HA 0.215 4.687 4.470 0.003 0.000 0.215 168 S C 1.541 176.066 174.600 -0.125 0.000 1.031 168 S CA 1.140 59.291 58.200 -0.081 0.000 0.985 168 S CB -0.620 62.542 63.200 -0.064 0.000 0.917 168 S HN 0.734 nan 8.310 nan 0.000 0.441 169 G N 1.721 110.432 108.800 -0.148 0.000 4.291 169 G HA2 0.477 4.439 3.960 0.003 0.000 0.304 169 G HA3 0.477 4.439 3.960 0.003 0.000 0.304 169 G C -0.412 174.353 174.900 -0.225 0.000 1.264 169 G CA -0.227 44.779 45.100 -0.157 0.000 1.039 169 G HN 0.236 nan 8.290 nan 0.000 0.578 170 V N 0.563 120.303 119.914 -0.290 0.000 2.509 170 V HA 0.380 4.502 4.120 0.003 0.000 0.284 170 V C -0.496 175.324 176.094 -0.457 0.000 1.047 170 V CA -0.574 61.573 62.300 -0.256 0.000 0.952 170 V CB 1.036 32.801 31.823 -0.096 0.000 0.988 170 V HN 0.512 nan 8.190 nan 0.000 0.469 171 H N 1.252 120.239 119.070 -0.140 0.000 2.953 171 H HA 0.383 4.941 4.556 0.004 0.000 0.290 171 H C -0.338 174.772 175.328 -0.363 0.000 1.113 171 H CA -0.319 55.521 56.048 -0.346 0.000 1.454 171 H CB 1.160 30.625 29.762 -0.495 0.000 1.525 171 H HN 0.616 nan 8.280 nan 0.000 0.505 172 T N 4.482 118.941 114.554 -0.158 0.000 2.762 172 T HA 0.207 4.559 4.350 0.003 0.000 0.303 172 T C -0.033 174.622 174.700 -0.074 0.000 0.977 172 T CA -0.504 61.590 62.100 -0.011 0.000 0.961 172 T CB -0.299 68.601 68.868 0.053 0.000 0.944 172 T HN 0.225 nan 8.240 nan 0.000 0.481 173 F N 4.882 124.908 119.950 0.127 0.000 2.429 173 F HA 0.324 4.853 4.527 0.004 0.000 0.348 173 F C -1.342 174.517 175.800 0.098 0.000 1.109 173 F CA -2.480 55.584 58.000 0.107 0.000 1.232 173 F CB 0.052 39.110 39.000 0.097 0.000 1.157 173 F HN 0.334 nan 8.300 nan 0.000 0.564 174 P HA 0.057 nan 4.420 nan 0.000 0.265 174 P C -0.647 176.775 177.300 0.204 0.000 1.187 174 P CA -0.240 62.969 63.100 0.181 0.000 0.766 174 P CB 0.423 32.213 31.700 0.149 0.000 0.820 175 A N 3.045 125.976 122.820 0.185 0.000 2.466 175 A HA 0.322 4.644 4.320 0.003 0.000 0.238 175 A C 0.035 177.769 177.584 0.249 0.000 1.074 175 A CA -0.120 52.056 52.037 0.232 0.000 0.774 175 A CB 0.099 19.218 19.000 0.198 0.000 1.015 175 A HN 0.412 nan 8.150 nan 0.000 0.498 176 V N 2.157 122.208 119.914 0.228 0.000 2.680 176 V HA 0.401 4.523 4.120 0.003 0.000 0.309 176 V C -0.802 175.327 176.094 0.058 0.000 1.052 176 V CA -0.550 61.836 62.300 0.144 0.000 0.908 176 V CB 1.748 33.619 31.823 0.080 0.000 1.001 176 V HN 0.799 nan 8.190 nan 0.000 0.431 177 L N 5.139 126.325 121.223 -0.061 0.000 2.321 177 L HA 0.448 4.790 4.340 0.003 0.000 0.272 177 L C 0.504 177.262 176.870 -0.187 0.000 1.050 177 L CA 0.540 55.190 54.840 -0.318 0.000 0.893 177 L CB 0.607 42.409 42.059 -0.429 0.000 1.272 177 L HN 0.669 nan 8.230 nan 0.000 0.435 178 Q N 1.137 120.841 119.800 -0.160 0.000 2.455 178 Q HA 0.200 4.542 4.340 0.003 0.000 0.184 178 Q C 0.095 176.012 176.000 -0.138 0.000 1.145 178 Q CA -0.054 55.681 55.803 -0.113 0.000 1.123 178 Q CB 0.267 28.959 28.738 -0.076 0.000 2.291 178 Q HN 0.617 nan 8.270 nan 0.000 0.584 179 S N 2.421 118.056 115.700 -0.108 0.000 3.570 179 S HA -0.023 4.449 4.470 0.003 0.000 0.259 179 S C -0.562 173.943 174.600 -0.157 0.000 1.150 179 S CA 0.153 58.286 58.200 -0.111 0.000 1.139 179 S CB -0.732 62.419 63.200 -0.082 0.000 1.624 179 S HN 0.370 nan 8.310 nan 0.000 0.525 180 D N 0.619 120.897 120.400 -0.202 0.000 2.911 180 D HA -0.169 4.473 4.640 0.003 0.000 0.227 180 D C -0.558 175.570 176.300 -0.287 0.000 1.164 180 D CA 0.952 54.769 54.000 -0.306 0.000 0.782 180 D CB -1.192 39.389 40.800 -0.363 0.000 1.094 180 D HN 0.463 nan 8.370 nan 0.000 0.425 181 L N -0.044 121.049 121.223 -0.218 0.000 2.464 181 L HA 0.374 4.716 4.340 0.003 0.000 0.266 181 L C -0.203 176.496 176.870 -0.285 0.000 0.965 181 L CA -1.022 53.727 54.840 -0.151 0.000 0.833 181 L CB 1.508 43.519 42.059 -0.081 0.000 1.296 181 L HN -0.204 nan 8.230 nan 0.000 0.405 182 Y N 0.788 120.895 120.300 -0.321 0.000 2.304 182 Y HA 0.449 5.002 4.550 0.004 0.000 0.327 182 Y C 0.520 176.152 175.900 -0.447 0.000 1.209 182 Y CA -0.068 57.714 58.100 -0.529 0.000 1.299 182 Y CB 1.549 39.393 38.460 -1.028 0.000 1.249 182 Y HN 0.377 nan 8.280 nan 0.000 0.519 183 T N 4.653 119.216 114.554 0.015 0.000 2.879 183 T HA 0.549 4.901 4.350 0.003 0.000 0.290 183 T C -1.192 173.640 174.700 0.221 0.000 0.993 183 T CA -0.650 61.532 62.100 0.137 0.000 0.975 183 T CB 1.043 69.963 68.868 0.087 0.000 0.981 183 T HN 0.522 nan 8.240 nan 0.000 0.439 184 L N 1.849 123.253 121.223 0.301 0.000 2.309 184 L HA 0.951 5.293 4.340 0.003 0.000 0.261 184 L C -0.749 176.250 176.870 0.215 0.000 1.021 184 L CA -0.381 54.623 54.840 0.273 0.000 0.823 184 L CB 2.274 44.523 42.059 0.317 0.000 1.366 184 L HN 0.681 nan 8.230 nan 0.000 0.423 185 S N 0.716 116.566 115.700 0.249 0.000 2.550 185 S HA 0.726 5.198 4.470 0.003 0.000 0.270 185 S C -1.701 173.149 174.600 0.417 0.000 1.145 185 S CA -0.403 57.955 58.200 0.264 0.000 0.852 185 S CB 1.749 65.041 63.200 0.154 0.000 1.119 185 S HN 0.772 nan 8.310 nan 0.000 0.465 186 S N 1.771 117.714 115.700 0.405 0.000 2.572 186 S HA 0.697 5.169 4.470 0.003 0.000 0.274 186 S C -1.086 173.813 174.600 0.498 0.000 1.150 186 S CA -0.364 58.121 58.200 0.475 0.000 0.944 186 S CB 1.250 64.713 63.200 0.439 0.000 1.071 186 S HN 1.133 nan 8.310 nan 0.000 0.479 187 S N 2.989 118.911 115.700 0.371 0.000 2.501 187 S HA 0.840 5.312 4.470 0.003 0.000 0.301 187 S C -0.853 173.640 174.600 -0.179 0.000 1.096 187 S CA -0.708 57.576 58.200 0.141 0.000 1.063 187 S CB 1.601 64.930 63.200 0.215 0.000 1.042 187 S HN 0.870 nan 8.310 nan 0.000 0.494 188 V N 2.410 121.998 119.914 -0.544 0.000 2.638 188 V HA 0.701 4.823 4.120 0.003 0.000 0.306 188 V C -0.940 174.871 176.094 -0.471 0.000 1.052 188 V CA -0.130 61.717 62.300 -0.755 0.000 0.885 188 V CB 2.274 33.123 31.823 -1.622 0.000 0.999 188 V HN 1.143 nan 8.190 nan 0.000 0.424 189 T N 6.164 120.534 114.554 -0.307 0.000 2.809 189 T HA 0.677 5.029 4.350 0.003 0.000 0.284 189 T C -0.580 174.019 174.700 -0.168 0.000 0.992 189 T CA -0.372 61.608 62.100 -0.199 0.000 0.957 189 T CB 1.332 70.139 68.868 -0.101 0.000 0.942 189 T HN 0.940 nan 8.240 nan 0.000 0.439 190 V N 1.340 121.166 119.914 -0.146 0.000 3.102 190 V HA 0.805 4.927 4.120 0.003 0.000 0.312 190 V C -3.076 173.001 176.094 -0.029 0.000 1.135 190 V CA -3.491 58.758 62.300 -0.085 0.000 1.022 190 V CB 1.634 33.410 31.823 -0.079 0.000 1.056 190 V HN 0.451 nan 8.190 nan 0.000 0.436 191 P HA 0.153 nan 4.420 nan 0.000 0.264 191 P C 0.901 178.236 177.300 0.059 0.000 1.193 191 P CA 0.397 63.511 63.100 0.023 0.000 0.763 191 P CB 0.783 32.497 31.700 0.024 0.000 0.810 192 S N 0.737 116.476 115.700 0.065 0.000 2.595 192 S HA -0.102 4.370 4.470 0.003 0.000 0.235 192 S C 1.198 175.864 174.600 0.110 0.000 0.974 192 S CA 0.974 59.239 58.200 0.109 0.000 0.942 192 S CB -0.958 62.296 63.200 0.090 0.000 0.766 192 S HN 0.472 nan 8.310 nan 0.000 0.536 193 S N 0.571 116.319 115.700 0.079 0.000 2.540 193 S HA 0.105 4.577 4.470 0.003 0.000 0.218 193 S C 1.185 175.826 174.600 0.069 0.000 0.977 193 S CA 0.166 58.402 58.200 0.060 0.000 0.918 193 S CB -0.244 62.978 63.200 0.038 0.000 0.806 193 S HN 0.674 nan 8.310 nan 0.000 0.496 194 T N -2.914 111.703 114.554 0.104 0.000 3.174 194 T HA 0.414 4.766 4.350 0.003 0.000 0.269 194 T C -0.635 174.203 174.700 0.230 0.000 1.017 194 T CA -0.680 61.492 62.100 0.121 0.000 0.899 194 T CB -0.596 68.329 68.868 0.095 0.000 1.077 194 T HN 0.538 nan 8.240 nan 0.000 0.552 195 W N 1.318 122.620 121.300 0.004 0.000 3.953 195 W HA 0.431 5.092 4.660 0.002 0.000 0.286 195 W C -2.801 173.723 176.519 0.009 0.000 1.256 195 W CA -1.528 55.823 57.345 0.010 0.000 1.244 195 W CB 1.269 30.733 29.460 0.006 0.000 1.262 195 W HN -0.150 nan 8.180 nan 0.000 0.522 196 P HA -0.120 nan 4.420 nan 0.000 0.225 196 P C 1.837 178.865 177.300 -0.454 0.000 1.156 196 P CA 1.892 64.283 63.100 -1.183 0.000 0.787 196 P CB 0.225 31.320 31.700 -1.009 0.000 0.802 197 S N -0.299 115.271 115.700 -0.217 0.000 2.425 197 S HA -0.265 4.207 4.470 0.003 0.000 0.256 197 S C 0.870 175.446 174.600 -0.039 0.000 1.101 197 S CA 1.498 59.645 58.200 -0.089 0.000 1.188 197 S CB -0.599 62.585 63.200 -0.026 0.000 1.085 197 S HN 0.250 nan 8.310 nan 0.000 0.439 198 E N -0.437 119.778 120.200 0.026 0.000 2.281 198 E HA 0.415 4.766 4.350 0.003 0.000 0.257 198 E C -0.815 175.875 176.600 0.151 0.000 0.971 198 E CA -0.632 55.815 56.400 0.078 0.000 0.839 198 E CB 1.424 31.183 29.700 0.098 0.000 1.238 198 E HN 0.111 nan 8.360 nan 0.000 0.412 199 T N 0.972 115.616 114.554 0.150 0.000 2.817 199 T HA 0.304 4.656 4.350 0.003 0.000 0.293 199 T C -0.755 174.095 174.700 0.251 0.000 0.964 199 T CA -0.307 61.909 62.100 0.194 0.000 1.085 199 T CB 0.411 69.356 68.868 0.127 0.000 0.921 199 T HN 0.066 nan 8.240 nan 0.000 0.502 200 V N 4.663 124.776 119.914 0.332 0.000 2.443 200 V HA 0.502 4.624 4.120 0.003 0.000 0.293 200 V C -0.093 176.199 176.094 0.329 0.000 1.021 200 V CA -0.743 61.736 62.300 0.298 0.000 0.848 200 V CB 2.043 33.971 31.823 0.174 0.000 0.998 200 V HN 0.960 nan 8.190 nan 0.000 0.424 201 T N 3.297 118.037 114.554 0.310 0.000 2.886 201 T HA 0.394 4.746 4.350 0.003 0.000 0.292 201 T C -0.313 174.379 174.700 -0.013 0.000 1.012 201 T CA -0.468 61.731 62.100 0.166 0.000 0.982 201 T CB 1.459 70.377 68.868 0.083 0.000 1.018 201 T HN 0.937 nan 8.240 nan 0.000 0.451 202 c N 2.975 121.351 118.600 -0.374 0.000 2.330 202 c HA 0.713 5.285 4.570 0.003 0.000 0.344 202 c C -0.192 173.613 174.090 -0.474 0.000 1.273 202 c CA -1.079 54.707 56.329 -0.904 0.000 1.879 202 c CB -1.109 40.443 42.510 -1.597 0.000 2.376 202 c HN 0.831 nan 8.230 nan 0.000 0.534 203 N N 3.092 121.541 118.700 -0.419 0.000 2.527 203 N HA 0.487 5.229 4.740 0.003 0.000 0.236 203 N C -0.611 174.755 175.510 -0.240 0.000 0.999 203 N CA -0.313 52.589 53.050 -0.246 0.000 0.935 203 N CB 1.424 39.814 38.487 -0.163 0.000 1.132 203 N HN 0.658 nan 8.380 nan 0.000 0.511 204 V N 0.939 120.725 119.914 -0.213 0.000 2.481 204 V HA 0.820 4.942 4.120 0.003 0.000 0.286 204 V C 0.117 176.127 176.094 -0.140 0.000 1.042 204 V CA -0.756 61.429 62.300 -0.192 0.000 0.928 204 V CB 1.238 32.937 31.823 -0.206 0.000 0.986 204 V HN 0.716 nan 8.190 nan 0.000 0.462 205 A N 3.080 125.825 122.820 -0.124 0.000 2.381 205 A HA 0.619 4.941 4.320 0.003 0.000 0.299 205 A C -0.780 176.773 177.584 -0.052 0.000 1.049 205 A CA -0.478 51.509 52.037 -0.082 0.000 0.715 205 A CB 0.973 19.928 19.000 -0.076 0.000 1.222 205 A HN 0.964 nan 8.150 nan 0.000 0.428 206 H N 4.721 123.701 119.070 -0.150 0.000 2.541 206 H HA 0.281 4.838 4.556 0.003 0.000 0.246 206 H C -2.250 173.028 175.328 -0.084 0.000 1.341 206 H CA -1.827 54.131 56.048 -0.149 0.000 1.469 206 H CB 1.376 31.032 29.762 -0.178 0.000 1.472 206 H HN 0.368 nan 8.280 nan 0.000 0.503 207 P HA -0.172 nan 4.420 nan 0.000 0.217 207 P C 1.447 178.585 177.300 -0.269 0.000 1.148 207 P CA 1.738 64.713 63.100 -0.209 0.000 0.828 207 P CB 0.229 31.834 31.700 -0.158 0.000 0.783 208 A N 0.091 122.621 122.820 -0.482 0.000 1.883 208 A HA -0.200 4.122 4.320 0.003 0.000 0.217 208 A C 2.169 179.636 177.584 -0.196 0.000 1.186 208 A CA 2.517 54.342 52.037 -0.353 0.000 0.624 208 A CB -1.458 17.299 19.000 -0.406 0.000 0.822 208 A HN 0.370 nan 8.150 nan 0.000 0.444 209 S N -1.883 113.708 115.700 -0.183 0.000 2.597 209 S HA 0.298 4.770 4.470 0.003 0.000 0.224 209 S C 0.492 175.099 174.600 0.010 0.000 0.955 209 S CA 0.701 58.919 58.200 0.030 0.000 0.933 209 S CB -0.335 62.994 63.200 0.215 0.000 0.788 209 S HN 0.825 nan 8.310 nan 0.000 0.488 210 S N 0.994 116.666 115.700 -0.046 0.000 3.614 210 S HA -0.135 4.337 4.470 0.003 0.000 0.360 210 S C 0.130 174.723 174.600 -0.011 0.000 1.023 210 S CA 0.925 59.105 58.200 -0.034 0.000 1.114 210 S CB -2.398 60.788 63.200 -0.024 0.000 0.907 210 S HN 0.768 nan 8.310 nan 0.000 0.470 211 T N 2.404 116.962 114.554 0.006 0.000 2.806 211 T HA 0.403 4.755 4.350 0.003 0.000 0.290 211 T C 0.333 175.020 174.700 -0.021 0.000 0.966 211 T CA -0.246 61.860 62.100 0.009 0.000 1.060 211 T CB 0.993 69.888 68.868 0.045 0.000 0.927 211 T HN 0.179 nan 8.240 nan 0.000 0.485 212 K N 3.183 123.564 120.400 -0.032 0.000 2.752 212 K HA 0.403 4.725 4.320 0.003 0.000 0.199 212 K C -1.196 175.373 176.600 -0.052 0.000 1.069 212 K CA -0.333 55.926 56.287 -0.046 0.000 1.033 212 K CB 1.315 33.792 32.500 -0.038 0.000 1.229 212 K HN 0.347 nan 8.250 nan 0.000 0.572 213 V N 1.652 121.523 119.914 -0.071 0.000 2.532 213 V HA 0.335 4.457 4.120 0.003 0.000 0.295 213 V C -0.145 175.894 176.094 -0.090 0.000 1.041 213 V CA -0.640 61.614 62.300 -0.076 0.000 0.926 213 V CB 1.768 33.536 31.823 -0.093 0.000 0.992 213 V HN 0.484 nan 8.190 nan 0.000 0.457 214 D N 2.824 123.181 120.400 -0.071 0.000 2.457 214 D HA 0.555 5.197 4.640 0.003 0.000 0.240 214 D C -0.480 175.786 176.300 -0.055 0.000 1.041 214 D CA -0.555 53.399 54.000 -0.077 0.000 0.861 214 D CB 1.907 42.678 40.800 -0.048 0.000 1.394 214 D HN 0.216 nan 8.370 nan 0.000 0.473 215 K N 1.702 122.064 120.400 -0.064 0.000 2.656 215 K HA 0.199 4.521 4.320 0.003 0.000 0.241 215 K C -0.531 176.095 176.600 0.043 0.000 0.967 215 K CA -0.536 55.745 56.287 -0.010 0.000 0.946 215 K CB 1.780 34.268 32.500 -0.019 0.000 1.164 215 K HN 0.312 nan 8.250 nan 0.000 0.459 216 K N 3.424 123.873 120.400 0.081 0.000 2.448 216 K HA 0.134 4.456 4.320 0.003 0.000 0.278 216 K C 0.056 176.773 176.600 0.196 0.000 1.009 216 K CA -0.193 56.180 56.287 0.143 0.000 0.995 216 K CB 0.535 33.109 32.500 0.124 0.000 0.917 216 K HN 0.383 nan 8.250 nan 0.000 0.481 217 I N 6.055 126.799 120.570 0.290 0.000 2.297 217 I HA 0.083 4.255 4.170 0.003 0.000 0.291 217 I C 0.178 176.596 176.117 0.501 0.000 1.033 217 I CA -0.597 60.909 61.300 0.343 0.000 1.253 217 I CB 0.531 38.688 38.000 0.261 0.000 1.396 217 I HN 0.265 nan 8.210 nan 0.000 0.476 218 V N 5.917 126.047 119.914 0.359 0.000 2.435 218 V HA 0.467 4.589 4.120 0.003 0.000 0.290 218 V C -1.635 174.632 176.094 0.288 0.000 1.030 218 V CA -1.553 60.907 62.300 0.267 0.000 0.881 218 V CB 1.251 33.160 31.823 0.142 0.000 0.983 218 V HN 0.425 nan 8.190 nan 0.000 0.445 219 P HA -0.195 nan 4.420 nan 0.000 0.222 219 P C 0.098 177.480 177.300 0.136 0.000 1.157 219 P CA 1.740 64.862 63.100 0.037 0.000 0.905 219 P CB -0.109 31.485 31.700 -0.178 0.000 0.792 220 R N -2.494 118.060 120.500 0.089 0.000 1.916 220 R HA -0.004 4.338 4.340 0.003 0.000 0.427 220 R C -0.964 175.360 176.300 0.040 0.000 1.282 220 R CA -0.033 56.112 56.100 0.075 0.000 0.850 220 R CB -1.315 29.042 30.300 0.095 0.000 2.664 220 R HN 0.212 nan 8.270 nan 0.000 0.561 221 D N 0.196 120.614 120.400 0.031 0.000 2.639 221 D HA 0.711 5.353 4.640 0.003 0.000 0.271 221 D C -0.672 175.637 176.300 0.016 0.000 1.254 221 D CA 0.225 54.236 54.000 0.017 0.000 0.810 221 D CB 2.460 43.265 40.800 0.008 0.000 1.351 221 D HN 0.651 nan 8.370 nan 0.000 0.427 222 C N 0.000 119.306 119.300 0.010 0.000 2.653 222 C HA 0.000 4.462 4.460 0.003 0.000 0.325 222 C CA 0.000 59.023 59.018 0.009 0.000 1.963 222 C CB 0.000 27.745 27.740 0.008 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568