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 2oik_1_B DATA FIRST_RESID 6 DATA SEQUENCE SFHKNCELCT TAGGEILWQD ALCRVVHVEN QDYPGFCRVI LNRHVKEXSD DATA SEQUENCE LRPAERDHLX LVVFAVEEAV REVXRPDKIN LASLGNXTPH VHWHVIPRFK DATA SEQUENCE RDRHFPNSVW GETKRESLPQ ALDQGSTTAL KKAISVRLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.760 174.600 0.267 0.000 1.055 6 S CA 0.000 58.317 58.200 0.196 0.000 1.107 6 S CB 0.000 nan 63.200 nan 0.000 0.593 7 F N 4.308 124.360 119.950 0.171 0.000 2.500 7 F HA 0.709 5.235 4.527 -0.002 0.000 0.349 7 F C -1.166 174.780 175.800 0.244 0.000 1.127 7 F CA -0.677 57.419 58.000 0.162 0.000 0.998 7 F CB 1.192 40.246 39.000 0.090 0.000 1.237 7 F HN 0.259 nan 8.300 nan 0.000 0.439 8 H N 5.694 124.359 119.070 -0.675 0.000 2.640 8 H HA 0.329 4.885 4.556 -0.001 0.000 0.297 8 H C 1.170 175.978 175.328 -0.867 0.000 1.073 8 H CA 0.041 55.689 56.048 -0.666 0.000 1.305 8 H CB 1.358 30.708 29.762 -0.687 0.000 1.404 8 H HN 0.768 nan 8.280 nan 0.000 0.459 9 K N 1.813 121.844 120.400 -0.614 0.000 2.360 9 K HA -0.158 4.161 4.320 -0.002 0.000 0.201 9 K C 1.483 177.948 176.600 -0.226 0.000 1.046 9 K CA 1.510 57.530 56.287 -0.446 0.000 0.945 9 K CB -1.165 31.326 32.500 -0.016 0.000 0.750 9 K HN 0.769 nan 8.250 nan 0.000 0.464 10 N N -0.442 118.149 118.700 -0.182 0.000 2.235 10 N HA 0.221 4.960 4.740 -0.002 0.000 0.209 10 N C 0.431 175.893 175.510 -0.080 0.000 1.122 10 N CA 0.416 53.407 53.050 -0.098 0.000 0.845 10 N CB -0.525 37.920 38.487 -0.070 0.000 1.004 10 N HN 0.582 nan 8.380 nan 0.000 0.499 11 C N 0.384 119.614 119.300 -0.116 0.000 2.285 11 C HA 0.371 4.830 4.460 -0.002 0.000 0.335 11 C C 1.742 176.691 174.990 -0.068 0.000 1.267 11 C CA -0.400 58.587 59.018 -0.052 0.000 1.762 11 C CB -0.448 27.293 27.740 0.002 0.000 2.365 11 C HN 0.713 nan 8.230 nan 0.000 0.527 12 E N 2.365 122.527 120.200 -0.062 0.000 2.130 12 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 12 E C 1.370 177.893 176.600 -0.127 0.000 0.998 12 E CA 1.600 57.950 56.400 -0.082 0.000 0.806 12 E CB 0.078 29.726 29.700 -0.086 0.000 0.738 12 E HN 0.873 nan 8.360 nan 0.000 0.459 13 L N -0.406 120.689 121.223 -0.214 0.000 2.558 13 L HA -0.000 4.338 4.340 -0.002 0.000 0.225 13 L C 2.006 178.717 176.870 -0.265 0.000 1.128 13 L CA -0.186 54.414 54.840 -0.400 0.000 0.868 13 L CB 0.244 41.792 42.059 -0.852 0.000 1.006 13 L HN 0.309 nan 8.230 nan 0.000 0.454 14 C N -0.701 118.583 119.300 -0.026 0.000 2.512 14 C HA -0.026 4.433 4.460 -0.002 0.000 0.276 14 C C 2.574 177.664 174.990 0.167 0.000 1.368 14 C CA 1.090 60.184 59.018 0.126 0.000 1.755 14 C CB -0.520 27.174 27.740 -0.075 0.000 2.008 14 C HN 0.622 nan 8.230 nan 0.000 0.511 15 T N -2.114 112.477 114.554 0.063 0.000 3.054 15 T HA 0.161 4.510 4.350 -0.002 0.000 0.255 15 T C 0.401 175.143 174.700 0.071 0.000 1.035 15 T CA 0.510 62.688 62.100 0.131 0.000 0.941 15 T CB -0.139 68.777 68.868 0.081 0.000 1.026 15 T HN 0.538 nan 8.240 nan 0.000 0.533 16 T N -2.283 112.283 114.554 0.020 0.000 2.903 16 T HA 0.777 5.125 4.350 -0.002 0.000 0.299 16 T C 1.266 175.958 174.700 -0.014 0.000 1.093 16 T CA -0.276 61.824 62.100 -0.001 0.000 1.002 16 T CB 1.615 70.468 68.868 -0.025 0.000 1.127 16 T HN -0.002 nan 8.240 nan 0.000 0.488 17 A N 0.923 123.740 122.820 -0.005 0.000 1.930 17 A HA 0.454 4.773 4.320 -0.002 0.000 0.217 17 A C 2.102 179.672 177.584 -0.023 0.000 1.175 17 A CA 1.635 53.670 52.037 -0.002 0.000 0.627 17 A CB -1.480 17.526 19.000 0.011 0.000 0.815 17 A HN 2.431 nan 8.150 nan 0.000 0.443 18 G N -3.439 105.337 108.800 -0.040 0.000 2.176 18 G HA2 0.318 4.277 3.960 -0.002 0.000 0.232 18 G HA3 0.318 4.277 3.960 -0.002 0.000 0.232 18 G C 1.101 175.973 174.900 -0.046 0.000 0.986 18 G CA 0.541 45.603 45.100 -0.063 0.000 0.643 18 G HN 2.312 nan 8.290 nan 0.000 0.522 19 G N -1.064 107.724 108.800 -0.019 0.000 2.359 19 G HA2 0.503 4.462 3.960 -0.002 0.000 0.293 19 G HA3 0.503 4.462 3.960 -0.002 0.000 0.293 19 G C -0.844 174.076 174.900 0.033 0.000 1.300 19 G CA 0.255 45.349 45.100 -0.009 0.000 0.888 19 G HN 0.961 nan 8.290 nan 0.000 0.541 20 E N -0.080 120.160 120.200 0.067 0.000 2.324 20 E HA 0.353 4.702 4.350 -0.002 0.000 0.271 20 E C 0.284 176.950 176.600 0.110 0.000 1.028 20 E CA -0.419 56.038 56.400 0.094 0.000 0.890 20 E CB 0.338 30.118 29.700 0.133 0.000 1.004 20 E HN 0.353 nan 8.360 nan 0.000 0.431 21 I N 6.261 126.882 120.570 0.086 0.000 2.471 21 I HA -0.063 4.106 4.170 -0.002 0.000 0.286 21 I C 1.013 177.200 176.117 0.117 0.000 1.079 21 I CA 0.062 61.419 61.300 0.094 0.000 1.398 21 I CB 0.683 38.718 38.000 0.059 0.000 1.403 21 I HN 0.701 nan 8.210 nan 0.000 0.530 22 L N 5.539 126.859 121.223 0.162 0.000 2.470 22 L HA 0.221 4.560 4.340 -0.002 0.000 0.219 22 L C -0.115 176.919 176.870 0.273 0.000 1.071 22 L CA 0.096 55.049 54.840 0.188 0.000 0.850 22 L CB 0.255 42.429 42.059 0.192 0.000 1.040 22 L HN 0.616 nan 8.230 nan 0.000 0.475 23 W N 0.739 122.069 121.300 0.050 0.000 3.464 23 W HA 0.401 5.059 4.660 -0.002 0.000 0.292 23 W C -1.865 174.683 176.519 0.049 0.000 1.262 23 W CA -0.569 56.803 57.345 0.044 0.000 1.202 23 W CB 0.984 30.468 29.460 0.039 0.000 1.334 23 W HN -0.042 nan 8.180 nan 0.000 0.561 24 Q N 2.868 122.235 119.800 -0.722 0.000 2.522 24 Q HA 0.596 4.935 4.340 -0.002 0.000 0.285 24 Q C -1.504 173.853 176.000 -1.071 0.000 0.982 24 Q CA -1.026 54.383 55.803 -0.657 0.000 0.805 24 Q CB 3.164 31.765 28.738 -0.229 0.000 1.457 24 Q HN 0.402 nan 8.270 nan 0.000 0.394 25 D N 0.266 120.301 120.400 -0.607 0.000 2.837 25 D HA 0.521 5.160 4.640 -0.002 0.000 0.294 25 D C 0.477 176.718 176.300 -0.099 0.000 1.158 25 D CA -0.199 53.603 54.000 -0.330 0.000 1.073 25 D CB 0.182 40.881 40.800 -0.169 0.000 1.419 25 D HN 0.549 nan 8.370 nan 0.000 0.584 26 A N -0.498 122.298 122.820 -0.040 0.000 1.908 26 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 26 A C 2.088 179.695 177.584 0.038 0.000 1.181 26 A CA 2.035 54.067 52.037 -0.008 0.000 0.627 26 A CB -0.948 18.043 19.000 -0.014 0.000 0.818 26 A HN 0.453 nan 8.150 nan 0.000 0.445 27 L N -0.917 120.357 121.223 0.086 0.000 2.131 27 L HA 0.067 4.406 4.340 -0.002 0.000 0.206 27 L C 1.007 177.972 176.870 0.159 0.000 1.087 27 L CA 1.586 56.505 54.840 0.133 0.000 0.767 27 L CB -0.102 42.080 42.059 0.205 0.000 0.917 27 L HN 0.773 nan 8.230 nan 0.000 0.441 28 C N -1.655 117.756 119.300 0.185 0.000 3.332 28 C HA 0.742 5.201 4.460 -0.002 0.000 0.329 28 C C -0.692 174.403 174.990 0.175 0.000 1.434 28 C CA -1.096 58.038 59.018 0.194 0.000 1.314 28 C CB 1.462 29.341 27.740 0.232 0.000 1.664 28 C HN 0.526 nan 8.230 nan 0.000 0.457 29 R N 0.767 121.375 120.500 0.180 0.000 2.744 29 R HA 0.860 5.199 4.340 -0.002 0.000 0.279 29 R C -1.966 174.469 176.300 0.224 0.000 0.977 29 R CA -0.593 55.610 56.100 0.171 0.000 0.906 29 R CB 1.738 32.093 30.300 0.092 0.000 1.197 29 R HN 0.635 nan 8.270 nan 0.000 0.463 30 V N 2.965 123.047 119.914 0.279 0.000 2.435 30 V HA 0.470 4.589 4.120 -0.002 0.000 0.290 30 V C 0.109 176.323 176.094 0.201 0.000 1.030 30 V CA -0.635 61.811 62.300 0.243 0.000 0.881 30 V CB 1.445 33.428 31.823 0.265 0.000 0.983 30 V HN 0.672 nan 8.190 nan 0.000 0.445 31 V N 1.219 121.239 119.914 0.176 0.000 2.914 31 V HA 0.583 4.702 4.120 -0.002 0.000 0.314 31 V C -0.328 175.888 176.094 0.204 0.000 1.084 31 V CA -0.764 61.631 62.300 0.159 0.000 0.963 31 V CB 1.890 33.770 31.823 0.095 0.000 1.025 31 V HN 0.937 nan 8.190 nan 0.000 0.432 32 H N 2.181 121.315 119.070 0.106 0.000 2.604 32 H HA 0.582 5.137 4.556 -0.002 0.000 0.306 32 H C -1.081 174.289 175.328 0.070 0.000 1.075 32 H CA -0.401 55.714 56.048 0.112 0.000 1.357 32 H CB 1.822 31.645 29.762 0.102 0.000 1.426 32 H HN 0.675 nan 8.280 nan 0.000 0.470 33 V N 5.822 125.515 119.914 -0.368 0.000 2.498 33 V HA 0.033 4.152 4.120 -0.002 0.000 0.279 33 V C 0.324 176.085 176.094 -0.555 0.000 1.048 33 V CA -0.356 61.710 62.300 -0.390 0.000 0.967 33 V CB 1.249 32.776 31.823 -0.493 0.000 0.988 33 V HN 0.803 nan 8.190 nan 0.000 0.473 34 E N 4.331 124.334 120.200 -0.328 0.000 2.052 34 E HA 0.214 4.563 4.350 -0.002 0.000 0.283 34 E C -0.325 176.201 176.600 -0.123 0.000 1.071 34 E CA -0.167 56.104 56.400 -0.215 0.000 0.851 34 E CB 0.404 30.058 29.700 -0.076 0.000 1.066 34 E HN 0.557 nan 8.360 nan 0.000 0.396 35 N N 3.022 121.685 118.700 -0.062 0.000 2.461 35 N HA 0.042 4.781 4.740 -0.002 0.000 0.284 35 N C 0.333 175.897 175.510 0.089 0.000 1.049 35 N CA -0.301 52.773 53.050 0.041 0.000 0.889 35 N CB 1.326 39.885 38.487 0.120 0.000 1.365 35 N HN 0.342 nan 8.380 nan 0.000 0.499 36 Q N 1.224 121.055 119.800 0.051 0.000 2.224 36 Q HA -0.057 4.282 4.340 -0.002 0.000 0.203 36 Q C 0.112 176.095 176.000 -0.027 0.000 0.970 36 Q CA 1.223 57.038 55.803 0.021 0.000 0.865 36 Q CB 0.301 29.043 28.738 0.007 0.000 0.922 36 Q HN 0.632 nan 8.270 nan 0.000 0.445 37 D N -1.183 119.186 120.400 -0.052 0.000 2.323 37 D HA -0.057 4.582 4.640 -0.002 0.000 0.209 37 D C -0.180 175.715 176.300 -0.674 0.000 0.973 37 D CA 0.637 54.452 54.000 -0.308 0.000 0.874 37 D CB 0.281 40.917 40.800 -0.274 0.000 0.930 37 D HN 0.223 nan 8.370 nan 0.000 0.521 38 Y N 0.411 120.811 120.300 0.167 0.000 2.535 38 Y HA 0.252 4.801 4.550 -0.002 0.000 0.351 38 Y C -2.245 173.816 175.900 0.268 0.000 1.050 38 Y CA -2.444 55.795 58.100 0.233 0.000 1.168 38 Y CB 1.110 39.760 38.460 0.317 0.000 1.116 38 Y HN -0.173 nan 8.280 nan 0.000 0.654 39 P HA 0.094 nan 4.420 nan 0.000 0.266 39 P C 1.060 178.607 177.300 0.412 0.000 1.195 39 P CA 1.445 64.746 63.100 0.335 0.000 0.768 39 P CB 1.256 33.058 31.700 0.169 0.000 0.838 40 G N 1.908 111.030 108.800 0.536 0.000 2.205 40 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.261 40 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.261 40 G C 0.023 175.202 174.900 0.465 0.000 0.980 40 G CA -0.330 45.011 45.100 0.402 0.000 0.632 40 G HN 0.521 nan 8.290 nan 0.000 0.533 41 F N 2.592 122.728 119.950 0.310 0.000 2.569 41 F HA 0.416 4.942 4.527 -0.002 0.000 0.395 41 F C 0.950 176.876 175.800 0.211 0.000 1.028 41 F CA -0.547 57.573 58.000 0.201 0.000 1.158 41 F CB -0.266 38.817 39.000 0.139 0.000 1.023 41 F HN 0.243 nan 8.300 nan 0.000 0.547 42 C N 6.265 125.920 119.300 0.591 0.000 2.562 42 C HA 0.768 5.227 4.460 -0.002 0.000 0.332 42 C C -0.005 175.261 174.990 0.460 0.000 1.201 42 C CA -0.975 58.302 59.018 0.432 0.000 1.803 42 C CB 2.134 30.050 27.740 0.294 0.000 2.328 42 C HN 0.778 nan 8.230 nan 0.000 0.500 43 R N 0.481 121.174 120.500 0.321 0.000 2.686 43 R HA 0.683 5.021 4.340 -0.002 0.000 0.283 43 R C -1.796 174.637 176.300 0.222 0.000 0.978 43 R CA -0.490 55.786 56.100 0.293 0.000 0.897 43 R CB 2.007 32.459 30.300 0.254 0.000 1.192 43 R HN 0.514 nan 8.270 nan 0.000 0.457 44 V N 5.090 125.142 119.914 0.230 0.000 2.328 44 V HA 0.412 4.531 4.120 -0.002 0.000 0.278 44 V C -0.122 176.113 176.094 0.234 0.000 1.021 44 V CA -0.503 61.922 62.300 0.208 0.000 0.838 44 V CB 1.125 33.040 31.823 0.154 0.000 0.999 44 V HN 0.584 nan 8.190 nan 0.000 0.447 45 I N 5.410 126.092 120.570 0.187 0.000 2.339 45 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 45 I C -0.145 176.087 176.117 0.192 0.000 0.994 45 I CA -0.796 60.599 61.300 0.158 0.000 1.191 45 I CB 1.764 39.784 38.000 0.034 0.000 1.343 45 I HN 0.428 nan 8.210 nan 0.000 0.458 46 L N 6.926 128.295 121.223 0.244 0.000 2.490 46 L HA 0.100 4.439 4.340 -0.002 0.000 0.274 46 L C 1.253 178.299 176.870 0.294 0.000 1.201 46 L CA 0.640 55.617 54.840 0.228 0.000 0.869 46 L CB 0.209 42.364 42.059 0.160 0.000 1.123 46 L HN 0.513 nan 8.230 nan 0.000 0.484 47 N N 2.646 121.465 118.700 0.199 0.000 2.354 47 N HA -0.044 4.695 4.740 -0.002 0.000 0.179 47 N C 0.037 175.668 175.510 0.201 0.000 1.021 47 N CA 0.639 53.801 53.050 0.187 0.000 0.887 47 N CB -0.042 38.515 38.487 0.117 0.000 0.974 47 N HN 0.646 nan 8.380 nan 0.000 0.437 48 R N -0.658 119.907 120.500 0.108 0.000 2.782 48 R HA 0.359 4.698 4.340 -0.002 0.000 0.258 48 R C -0.703 175.429 176.300 -0.281 0.000 1.055 48 R CA -0.685 55.430 56.100 0.026 0.000 1.065 48 R CB 0.516 30.832 30.300 0.027 0.000 1.172 48 R HN -0.027 nan 8.270 nan 0.000 0.510 49 H N 0.489 119.318 119.070 -0.402 0.000 2.800 49 H HA 0.393 4.948 4.556 -0.002 0.000 0.291 49 H C -1.211 173.830 175.328 -0.478 0.000 1.076 49 H CA 0.117 55.720 56.048 -0.742 0.000 1.452 49 H CB 0.678 30.037 29.762 -0.671 0.000 1.461 49 H HN 0.330 nan 8.280 nan 0.000 0.488 50 V N 6.232 125.673 119.914 -0.788 0.000 2.932 50 V HA 0.104 4.223 4.120 -0.002 0.000 0.307 50 V C 0.719 176.552 176.094 -0.435 0.000 1.147 50 V CA -0.977 61.082 62.300 -0.401 0.000 0.951 50 V CB 2.005 33.699 31.823 -0.215 0.000 1.031 50 V HN 0.816 nan 8.190 nan 0.000 0.426 51 K N 1.609 121.852 120.400 -0.262 0.000 2.044 51 K HA 0.173 4.492 4.320 -0.002 0.000 0.204 51 K C 0.546 177.057 176.600 -0.147 0.000 1.045 51 K CA 0.807 56.974 56.287 -0.200 0.000 0.951 51 K CB 0.404 32.847 32.500 -0.095 0.000 0.738 51 K HN 0.743 nan 8.250 nan 0.000 0.443 55 D N 2.071 122.468 120.400 -0.005 0.000 2.310 55 D HA 0.208 4.847 4.640 -0.002 0.000 0.212 55 D C 0.651 176.950 176.300 -0.001 0.000 0.965 55 D CA 0.526 54.521 54.000 -0.009 0.000 0.879 55 D CB -0.063 40.720 40.800 -0.028 0.000 0.921 55 D HN 0.518 nan 8.370 nan 0.000 0.510 56 L N 0.897 122.125 121.223 0.009 0.000 2.418 56 L HA 0.242 4.581 4.340 -0.002 0.000 0.265 56 L C 0.951 177.835 176.870 0.024 0.000 1.143 56 L CA -0.599 54.253 54.840 0.020 0.000 0.809 56 L CB 0.843 42.924 42.059 0.038 0.000 1.124 56 L HN -0.298 nan 8.230 nan 0.000 0.456 57 R N 2.220 122.735 120.500 0.025 0.000 2.623 57 R HA 0.015 4.354 4.340 -0.002 0.000 0.271 57 R C -1.555 174.764 176.300 0.032 0.000 1.043 57 R CA -1.228 54.887 56.100 0.025 0.000 1.083 57 R CB 0.054 30.367 30.300 0.022 0.000 0.974 57 R HN 0.374 nan 8.270 nan 0.000 0.436 58 P HA -0.230 nan 4.420 nan 0.000 0.217 58 P C 0.813 178.138 177.300 0.041 0.000 1.148 58 P CA 1.588 64.709 63.100 0.035 0.000 0.828 58 P CB 0.132 31.849 31.700 0.028 0.000 0.783 59 A N -0.099 122.744 122.820 0.038 0.000 1.933 59 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 59 A C 2.130 179.755 177.584 0.069 0.000 1.175 59 A CA 1.669 53.732 52.037 0.044 0.000 0.628 59 A CB -1.094 17.922 19.000 0.025 0.000 0.814 59 A HN 0.207 nan 8.150 nan 0.000 0.444 60 E N -0.616 119.623 120.200 0.064 0.000 2.107 60 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 60 E C 2.311 178.973 176.600 0.102 0.000 0.982 60 E CA 0.816 57.271 56.400 0.092 0.000 0.809 60 E CB -0.134 29.607 29.700 0.068 0.000 0.756 60 E HN 0.544 nan 8.360 nan 0.000 0.459 61 R N 0.905 121.449 120.500 0.073 0.000 2.081 61 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 61 R C 1.825 178.145 176.300 0.033 0.000 1.131 61 R CA 1.548 57.684 56.100 0.060 0.000 0.960 61 R CB -0.136 30.197 30.300 0.055 0.000 0.856 61 R HN 0.126 nan 8.270 nan 0.000 0.436 62 D N -0.680 119.752 120.400 0.053 0.000 2.097 62 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 62 D C 1.800 178.127 176.300 0.045 0.000 0.989 62 D CA 1.158 55.186 54.000 0.046 0.000 0.827 62 D CB -0.398 40.441 40.800 0.064 0.000 0.966 62 D HN 0.338 nan 8.370 nan 0.000 0.456 63 H N 0.062 119.130 119.070 -0.004 0.000 2.326 63 H HA -0.046 4.509 4.556 -0.002 0.000 0.301 63 H C 1.142 176.452 175.328 -0.029 0.000 1.081 63 H CA 0.284 56.333 56.048 0.001 0.000 1.334 63 H CB -0.277 29.507 29.762 0.035 0.000 1.385 63 H HN 0.053 nan 8.280 nan 0.000 0.504 67 V N -0.485 119.176 119.914 -0.423 0.000 2.358 67 V HA -0.184 3.934 4.120 -0.002 0.000 0.246 67 V C 2.234 178.116 176.094 -0.353 0.000 1.047 67 V CA 1.930 63.979 62.300 -0.418 0.000 1.035 67 V CB -0.247 31.360 31.823 -0.361 0.000 0.658 67 V HN 0.244 nan 8.190 nan 0.000 0.452 68 V N -0.412 119.222 119.914 -0.466 0.000 2.343 68 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 68 V C 2.236 178.101 176.094 -0.382 0.000 1.051 68 V CA 2.133 64.121 62.300 -0.519 0.000 1.036 68 V CB -0.748 30.507 31.823 -0.946 0.000 0.654 68 V HN 0.456 nan 8.190 nan 0.000 0.451 69 F N 0.714 120.520 119.950 -0.240 0.000 2.259 69 F HA 0.035 4.561 4.527 -0.002 0.000 0.298 69 F C 2.387 178.091 175.800 -0.161 0.000 1.088 69 F CA 0.642 58.531 58.000 -0.186 0.000 1.358 69 F CB -1.397 37.498 39.000 -0.175 0.000 1.040 69 F HN 0.092 nan 8.300 nan 0.000 0.505 70 A N 0.135 122.929 122.820 -0.044 0.000 1.877 70 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 70 A C 2.424 179.950 177.584 -0.098 0.000 1.186 70 A CA 2.010 53.981 52.037 -0.109 0.000 0.620 70 A CB -1.222 17.641 19.000 -0.229 0.000 0.822 70 A HN 0.161 nan 8.150 nan 0.000 0.443 71 V N 0.177 120.025 119.914 -0.111 0.000 2.343 71 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 71 V C 2.526 178.615 176.094 -0.008 0.000 1.051 71 V CA 2.344 64.611 62.300 -0.055 0.000 1.036 71 V CB -0.806 30.996 31.823 -0.035 0.000 0.654 71 V HN 0.809 nan 8.190 nan 0.000 0.451 72 E N 0.400 120.602 120.200 0.003 0.000 2.049 72 E HA -0.301 4.048 4.350 -0.002 0.000 0.198 72 E C 2.163 178.769 176.600 0.010 0.000 1.007 72 E CA 2.033 58.450 56.400 0.028 0.000 0.809 72 E CB -0.151 29.598 29.700 0.081 0.000 0.749 72 E HN 0.724 nan 8.360 nan 0.000 0.450 73 E N -0.080 120.120 120.200 0.001 0.000 2.110 73 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 73 E C 2.040 178.631 176.600 -0.015 0.000 0.988 73 E CA 0.831 57.222 56.400 -0.015 0.000 0.804 73 E CB -0.131 29.554 29.700 -0.026 0.000 0.745 73 E HN 0.400 nan 8.360 nan 0.000 0.458 74 A N 0.891 123.701 122.820 -0.018 0.000 1.898 74 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 74 A C 2.489 180.078 177.584 0.010 0.000 1.181 74 A CA 1.068 53.099 52.037 -0.010 0.000 0.620 74 A CB -0.615 18.373 19.000 -0.019 0.000 0.819 74 A HN 0.113 nan 8.150 nan 0.000 0.442 75 V N 0.090 120.016 119.914 0.020 0.000 2.343 75 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 75 V C 2.646 178.754 176.094 0.023 0.000 1.051 75 V CA 2.248 64.571 62.300 0.038 0.000 1.036 75 V CB -0.816 31.037 31.823 0.050 0.000 0.654 75 V HN 0.526 nan 8.190 nan 0.000 0.451 76 R N -0.208 120.293 120.500 0.001 0.000 2.096 76 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 76 R C 2.373 178.673 176.300 0.000 0.000 1.127 76 R CA 1.754 57.846 56.100 -0.013 0.000 0.968 76 R CB -0.272 30.013 30.300 -0.026 0.000 0.861 76 R HN 0.644 nan 8.270 nan 0.000 0.440 77 E N 0.554 120.755 120.200 0.003 0.000 2.072 77 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 77 E C 0.292 176.903 176.600 0.017 0.000 0.985 77 E CA 0.654 57.057 56.400 0.005 0.000 0.801 77 E CB 0.321 30.021 29.700 -0.001 0.000 0.750 77 E HN -0.019 nan 8.360 nan 0.000 0.452 81 P HA 0.177 nan 4.420 nan 0.000 0.276 81 P C -0.164 176.865 177.300 -0.451 0.000 1.252 81 P CA -0.219 62.449 63.100 -0.720 0.000 0.802 81 P CB 1.137 32.447 31.700 -0.650 0.000 1.035 82 D N -0.274 119.794 120.400 -0.553 0.000 2.178 82 D HA -0.063 4.576 4.640 -0.002 0.000 0.202 82 D C 0.596 176.768 176.300 -0.213 0.000 0.974 82 D CA 1.793 55.602 54.000 -0.318 0.000 0.841 82 D CB 0.227 40.791 40.800 -0.393 0.000 0.953 82 D HN 0.264 nan 8.370 nan 0.000 0.478 83 K N -0.236 120.026 120.400 -0.230 0.000 2.546 83 K HA 0.322 4.641 4.320 -0.002 0.000 0.264 83 K C -1.716 174.819 176.600 -0.108 0.000 0.937 83 K CA -0.531 55.709 56.287 -0.079 0.000 0.833 83 K CB 1.787 34.343 32.500 0.093 0.000 1.378 83 K HN -0.303 nan 8.250 nan 0.000 0.432 84 I N 3.101 123.633 120.570 -0.062 0.000 2.385 84 I HA 0.342 4.511 4.170 -0.002 0.000 0.294 84 I C -0.329 175.772 176.117 -0.028 0.000 0.988 84 I CA -0.507 60.760 61.300 -0.055 0.000 1.265 84 I CB 1.381 39.364 38.000 -0.027 0.000 1.388 84 I HN 0.606 nan 8.210 nan 0.000 0.480 85 N N 6.604 125.269 118.700 -0.059 0.000 2.372 85 N HA 0.601 5.340 4.740 -0.002 0.000 0.291 85 N C -1.161 174.375 175.510 0.043 0.000 1.024 85 N CA -0.679 52.357 53.050 -0.024 0.000 0.873 85 N CB 2.382 40.799 38.487 -0.116 0.000 1.206 85 N HN 0.354 nan 8.380 nan 0.000 0.486 86 L N 1.979 123.291 121.223 0.149 0.000 2.341 86 L HA 0.852 5.191 4.340 -0.002 0.000 0.278 86 L C -0.549 176.558 176.870 0.395 0.000 1.005 86 L CA -0.700 54.308 54.840 0.280 0.000 0.818 86 L CB 1.707 43.918 42.059 0.253 0.000 1.259 86 L HN 0.587 nan 8.230 nan 0.000 0.418 87 A N 1.811 124.911 122.820 0.466 0.000 2.566 87 A HA 0.634 4.953 4.320 -0.002 0.000 0.297 87 A C -1.168 176.233 177.584 -0.306 0.000 1.059 87 A CA -0.440 51.712 52.037 0.192 0.000 0.691 87 A CB 2.104 21.275 19.000 0.285 0.000 1.282 87 A HN 0.456 nan 8.150 nan 0.000 0.401 88 S N 1.903 117.114 115.700 -0.815 0.000 2.669 88 S HA 0.647 5.116 4.470 -0.002 0.000 0.315 88 S C 0.179 174.398 174.600 -0.635 0.000 1.106 88 S CA -0.581 56.945 58.200 -1.122 0.000 1.107 88 S CB -0.059 62.065 63.200 -1.793 0.000 0.990 88 S HN 0.605 nan 8.310 nan 0.000 0.471 89 L N 3.848 124.755 121.223 -0.527 0.000 2.670 89 L HA 0.487 4.826 4.340 -0.002 0.000 0.177 89 L C 1.760 178.457 176.870 -0.290 0.000 1.181 89 L CA 0.037 54.658 54.840 -0.365 0.000 0.856 89 L CB -0.838 41.000 42.059 -0.368 0.000 1.205 89 L HN 0.816 nan 8.230 nan 0.000 0.506 90 G N 1.708 110.369 108.800 -0.233 0.000 2.176 90 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.252 90 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.252 90 G C 0.071 174.935 174.900 -0.059 0.000 1.024 90 G CA 0.136 45.182 45.100 -0.090 0.000 0.755 90 G HN 0.310 nan 8.290 nan 0.000 0.507 94 P HA 0.174 nan 4.420 nan 0.000 0.230 94 P C -0.631 176.615 177.300 -0.090 0.000 1.791 94 P CA 0.147 63.255 63.100 0.014 0.000 1.020 94 P CB -0.648 31.063 31.700 0.018 0.000 1.977 95 H N 0.305 119.270 119.070 -0.175 0.000 2.840 95 H HA 0.312 4.867 4.556 -0.002 0.000 0.340 95 H C -0.546 174.743 175.328 -0.066 0.000 1.004 95 H CA -0.917 54.937 56.048 -0.323 0.000 1.288 95 H CB 1.432 31.060 29.762 -0.223 0.000 1.607 95 H HN -0.219 nan 8.280 nan 0.000 0.522 96 V N 7.120 127.058 119.914 0.041 0.000 2.539 96 V HA -0.002 4.117 4.120 -0.002 0.000 0.300 96 V C 0.153 176.354 176.094 0.179 0.000 1.019 96 V CA 0.962 63.274 62.300 0.020 0.000 1.160 96 V CB -0.593 31.218 31.823 -0.020 0.000 0.901 96 V HN 0.808 nan 8.190 nan 0.000 0.481 97 H N 2.847 121.797 119.070 -0.201 0.000 3.079 97 H HA 0.315 4.870 4.556 -0.002 0.000 0.356 97 H C -2.038 173.032 175.328 -0.430 0.000 1.221 97 H CA -1.457 54.483 56.048 -0.178 0.000 1.185 97 H CB 0.652 30.322 29.762 -0.153 0.000 1.882 97 H HN 0.521 nan 8.280 nan 0.000 0.543 98 W N 2.803 123.997 121.300 -0.177 0.000 2.417 98 W HA 0.330 4.990 4.660 -0.001 0.000 0.315 98 W C -0.057 176.389 176.519 -0.122 0.000 1.045 98 W CA -0.498 56.722 57.345 -0.208 0.000 1.221 98 W CB 1.091 30.481 29.460 -0.116 0.000 1.309 98 W HN 0.458 nan 8.180 nan 0.000 0.453 99 H N 2.771 122.029 119.070 0.313 0.000 2.767 99 H HA 0.280 4.835 4.556 -0.002 0.000 0.316 99 H C -0.341 175.124 175.328 0.227 0.000 1.059 99 H CA -0.182 56.088 56.048 0.370 0.000 1.461 99 H CB 0.996 30.992 29.762 0.388 0.000 1.475 99 H HN 0.069 nan 8.280 nan 0.000 0.531 100 V N 6.823 126.892 119.914 0.258 0.000 2.284 100 V HA 0.231 4.350 4.120 -0.002 0.000 0.274 100 V C 0.332 176.379 176.094 -0.078 0.000 1.023 100 V CA -0.412 61.947 62.300 0.098 0.000 0.808 100 V CB 0.430 32.321 31.823 0.114 0.000 1.035 100 V HN 0.546 nan 8.190 nan 0.000 0.445 101 I N 7.102 127.522 120.570 -0.251 0.000 2.362 101 I HA 0.422 4.591 4.170 -0.002 0.000 0.289 101 I C -2.456 173.524 176.117 -0.229 0.000 0.994 101 I CA -2.183 58.830 61.300 -0.479 0.000 1.158 101 I CB 2.522 40.004 38.000 -0.863 0.000 1.315 101 I HN 0.349 nan 8.210 nan 0.000 0.451 102 P HA 0.270 nan 4.420 nan 0.000 0.282 102 P C -0.918 176.339 177.300 -0.071 0.000 1.274 102 P CA -0.427 62.621 63.100 -0.086 0.000 0.770 102 P CB 0.740 32.473 31.700 0.056 0.000 0.867 103 R N 2.989 123.346 120.500 -0.238 0.000 2.668 103 R HA 0.665 5.004 4.340 -0.002 0.000 0.279 103 R C -0.383 175.570 176.300 -0.579 0.000 0.976 103 R CA -0.690 55.338 56.100 -0.119 0.000 0.978 103 R CB 0.823 31.151 30.300 0.046 0.000 1.133 103 R HN 0.396 nan 8.270 nan 0.000 0.484 104 F N -0.034 119.854 119.950 -0.104 0.000 2.576 104 F HA 0.355 4.881 4.527 -0.002 0.000 0.313 104 F C 1.398 176.887 175.800 -0.518 0.000 1.078 104 F CA -0.928 56.904 58.000 -0.279 0.000 0.921 104 F CB 1.824 40.743 39.000 -0.135 0.000 1.232 104 F HN 0.306 nan 8.300 nan 0.000 0.459 105 K N 0.554 120.652 120.400 -0.503 0.000 2.160 105 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 105 K C 1.226 177.790 176.600 -0.061 0.000 1.047 105 K CA 1.543 57.561 56.287 -0.448 0.000 0.930 105 K CB -0.040 32.314 32.500 -0.243 0.000 0.720 105 K HN 0.484 nan 8.250 nan 0.000 0.450 106 R N 1.290 121.785 120.500 -0.009 0.000 2.359 106 R HA 0.006 4.345 4.340 -0.002 0.000 0.231 106 R C -0.141 176.163 176.300 0.008 0.000 0.913 106 R CA -0.004 56.099 56.100 0.004 0.000 1.075 106 R CB -0.077 30.201 30.300 -0.037 0.000 1.087 106 R HN 0.347 nan 8.270 nan 0.000 0.515 107 D N -0.222 120.226 120.400 0.079 0.000 2.384 107 D HA -0.058 4.581 4.640 -0.002 0.000 0.244 107 D C 0.951 177.271 176.300 0.033 0.000 1.251 107 D CA -0.459 53.576 54.000 0.059 0.000 0.961 107 D CB 0.726 41.655 40.800 0.215 0.000 1.116 107 D HN -0.198 nan 8.370 nan 0.000 0.484 108 R N -0.647 119.796 120.500 -0.094 0.000 2.105 108 R HA -0.205 4.134 4.340 -0.002 0.000 0.239 108 R C 1.113 177.242 176.300 -0.284 0.000 1.135 108 R CA 1.609 57.562 56.100 -0.245 0.000 0.967 108 R CB -0.208 29.842 30.300 -0.418 0.000 0.861 108 R HN 0.649 nan 8.270 nan 0.000 0.442 109 H N -2.612 116.566 119.070 0.181 0.000 2.874 109 H HA 0.133 4.688 4.556 -0.002 0.000 0.264 109 H C -0.436 174.977 175.328 0.141 0.000 1.007 109 H CA -0.460 55.672 56.048 0.140 0.000 1.207 109 H CB 0.285 30.114 29.762 0.112 0.000 1.487 109 H HN 0.020 nan 8.280 nan 0.000 0.505 110 F N 4.478 124.519 119.950 0.153 0.000 2.607 110 F HA 0.073 4.599 4.527 -0.002 0.000 0.374 110 F C -1.423 174.417 175.800 0.067 0.000 1.104 110 F CA -2.077 55.983 58.000 0.099 0.000 1.296 110 F CB 1.044 40.100 39.000 0.093 0.000 1.085 110 F HN 0.027 nan 8.300 nan 0.000 0.584 111 P HA 0.029 nan 4.420 nan 0.000 0.256 111 P C -0.715 176.295 177.300 -0.482 0.000 1.384 111 P CA 0.078 62.547 63.100 -1.052 0.000 0.879 111 P CB -0.090 31.141 31.700 -0.782 0.000 1.403 112 N N 0.897 119.485 118.700 -0.186 0.000 2.371 112 N HA 0.055 4.794 4.740 -0.002 0.000 0.243 112 N C 0.746 176.193 175.510 -0.105 0.000 1.287 112 N CA 0.148 53.149 53.050 -0.082 0.000 0.911 112 N CB 0.312 38.820 38.487 0.035 0.000 1.142 112 N HN 0.154 nan 8.380 nan 0.000 0.451 113 S N -1.123 114.516 115.700 -0.101 0.000 2.600 113 S HA 0.064 4.533 4.470 -0.002 0.000 0.265 113 S C 1.521 175.869 174.600 -0.420 0.000 1.325 113 S CA -0.475 57.603 58.200 -0.204 0.000 1.002 113 S CB 0.524 63.737 63.200 0.021 0.000 0.921 113 S HN 0.430 nan 8.310 nan 0.000 0.554 114 V N -1.537 117.864 119.914 -0.855 0.000 3.241 114 V HA 0.050 4.169 4.120 -0.002 0.000 0.269 114 V C 1.128 176.524 176.094 -1.162 0.000 1.151 114 V CA 0.634 62.242 62.300 -1.154 0.000 1.158 114 V CB -1.197 29.862 31.823 -1.273 0.000 0.764 114 V HN 0.879 nan 8.190 nan 0.000 0.508 115 W N 0.962 122.055 121.300 -0.345 0.000 3.211 115 W HA 0.542 5.201 4.660 -0.001 0.000 0.292 115 W C 1.325 177.753 176.519 -0.152 0.000 1.268 115 W CA -0.027 57.191 57.345 -0.211 0.000 1.702 115 W CB -0.470 28.906 29.460 -0.139 0.000 1.092 115 W HN 0.430 nan 8.180 nan 0.000 0.643 116 G N 0.915 109.690 108.800 -0.042 0.000 2.574 116 G HA2 0.259 4.218 3.960 -0.002 0.000 0.248 116 G HA3 0.259 4.218 3.960 -0.002 0.000 0.248 116 G C -0.553 174.432 174.900 0.141 0.000 1.422 116 G CA -0.609 44.525 45.100 0.055 0.000 1.051 116 G HN -0.082 nan 8.290 nan 0.000 0.560 117 E N -0.205 120.089 120.200 0.158 0.000 2.366 117 E HA 0.277 4.626 4.350 -0.002 0.000 0.266 117 E C -0.173 176.574 176.600 0.245 0.000 1.051 117 E CA 0.046 56.551 56.400 0.175 0.000 0.884 117 E CB 0.783 30.541 29.700 0.097 0.000 1.006 117 E HN 0.195 nan 8.360 nan 0.000 0.417 118 T N 3.316 117.962 114.554 0.153 0.000 2.916 118 T HA 0.046 4.395 4.350 -0.002 0.000 0.303 118 T C 0.946 175.643 174.700 -0.005 0.000 1.025 118 T CA -0.140 61.942 62.100 -0.030 0.000 1.142 118 T CB 0.555 69.383 68.868 -0.067 0.000 0.947 118 T HN 0.305 nan 8.240 nan 0.000 0.544 119 K N 2.141 122.525 120.400 -0.027 0.000 2.399 119 K HA 0.156 4.475 4.320 -0.002 0.000 0.196 119 K C 0.872 177.469 176.600 -0.006 0.000 1.103 119 K CA 0.337 56.629 56.287 0.009 0.000 0.986 119 K CB 0.715 33.242 32.500 0.046 0.000 0.952 119 K HN 0.708 nan 8.250 nan 0.000 0.541 120 R N -0.078 120.399 120.500 -0.038 0.000 2.728 120 R HA 0.345 4.684 4.340 -0.002 0.000 0.274 120 R C -1.333 174.929 176.300 -0.064 0.000 1.030 120 R CA -0.747 55.332 56.100 -0.035 0.000 0.876 120 R CB 1.062 31.354 30.300 -0.013 0.000 1.259 120 R HN -0.224 nan 8.270 nan 0.000 0.468 121 E N 0.824 120.993 120.200 -0.051 0.000 2.354 121 E HA 0.229 4.578 4.350 -0.002 0.000 0.269 121 E C -0.949 175.608 176.600 -0.073 0.000 1.036 121 E CA -0.064 56.300 56.400 -0.061 0.000 0.876 121 E CB 1.367 31.040 29.700 -0.045 0.000 1.009 121 E HN 0.471 nan 8.360 nan 0.000 0.416 122 S N 1.889 117.533 115.700 -0.093 0.000 2.614 122 S HA 0.394 4.863 4.470 -0.002 0.000 0.259 122 S C -1.027 173.505 174.600 -0.114 0.000 1.118 122 S CA -0.688 57.446 58.200 -0.110 0.000 1.065 122 S CB 0.342 63.458 63.200 -0.140 0.000 1.121 122 S HN 0.440 nan 8.310 nan 0.000 0.458 123 L N 4.555 125.720 121.223 -0.095 0.000 2.504 123 L HA 0.783 5.122 4.340 -0.002 0.000 0.249 123 L C -1.980 174.837 176.870 -0.089 0.000 1.120 123 L CA -1.410 53.380 54.840 -0.082 0.000 0.997 123 L CB -0.592 41.432 42.059 -0.059 0.000 1.349 123 L HN 0.694 nan 8.230 nan 0.000 0.439 124 P HA 0.566 nan 4.420 nan 0.000 0.276 124 P C -0.027 177.228 177.300 -0.074 0.000 1.252 124 P CA 0.014 63.044 63.100 -0.117 0.000 0.802 124 P CB 0.585 32.190 31.700 -0.157 0.000 1.035 125 Q N 0.580 120.338 119.800 -0.071 0.000 2.286 125 Q HA 0.516 4.855 4.340 -0.002 0.000 0.267 125 Q C 0.525 176.516 176.000 -0.015 0.000 1.028 125 Q CA -0.186 55.593 55.803 -0.040 0.000 0.901 125 Q CB -0.552 28.161 28.738 -0.043 0.000 1.183 125 Q HN 0.766 nan 8.270 nan 0.000 0.392 126 A N 2.760 125.586 122.820 0.009 0.000 2.555 126 A HA 0.436 4.755 4.320 -0.002 0.000 0.233 126 A C 0.398 178.009 177.584 0.045 0.000 1.060 126 A CA -0.351 51.716 52.037 0.050 0.000 0.759 126 A CB 0.108 19.141 19.000 0.055 0.000 0.995 126 A HN 0.961 nan 8.150 nan 0.000 0.506 127 L N 1.625 122.891 121.223 0.071 0.000 2.540 127 L HA 0.195 4.534 4.340 -0.002 0.000 0.276 127 L C 1.223 178.097 176.870 0.007 0.000 1.212 127 L CA 0.533 55.382 54.840 0.016 0.000 0.893 127 L CB -0.461 41.560 42.059 -0.062 0.000 1.138 127 L HN 0.988 nan 8.230 nan 0.000 0.491 128 D N 2.044 122.441 120.400 -0.005 0.000 2.369 128 D HA 0.347 4.986 4.640 -0.002 0.000 0.241 128 D C 1.089 177.384 176.300 -0.008 0.000 1.271 128 D CA 0.427 54.426 54.000 -0.003 0.000 0.942 128 D CB 0.413 41.210 40.800 -0.005 0.000 1.129 128 D HN 0.729 nan 8.370 nan 0.000 0.476 129 Q N -1.067 118.733 119.800 -0.000 0.000 2.170 129 Q HA 0.133 4.472 4.340 -0.002 0.000 0.203 129 Q C 2.597 178.595 176.000 -0.004 0.000 0.976 129 Q CA 2.218 58.022 55.803 0.001 0.000 0.858 129 Q CB -0.964 27.778 28.738 0.008 0.000 0.907 129 Q HN 1.013 nan 8.270 nan 0.000 0.433 130 G N -0.083 108.715 108.800 -0.004 0.000 2.408 130 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 130 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 130 G C 1.947 176.842 174.900 -0.009 0.000 1.150 130 G CA 1.267 46.365 45.100 -0.003 0.000 0.776 130 G HN 0.569 nan 8.290 nan 0.000 0.542 131 S N 0.087 115.776 115.700 -0.018 0.000 2.387 131 S HA -0.065 4.404 4.470 -0.002 0.000 0.226 131 S C 2.510 177.079 174.600 -0.052 0.000 1.026 131 S CA 1.510 59.693 58.200 -0.028 0.000 0.972 131 S CB -0.297 62.884 63.200 -0.031 0.000 0.814 131 S HN 0.392 nan 8.310 nan 0.000 0.477 132 T N 1.887 116.398 114.554 -0.072 0.000 2.812 132 T HA -0.059 4.290 4.350 -0.002 0.000 0.264 132 T C 2.030 176.713 174.700 -0.029 0.000 1.042 132 T CA 1.544 63.586 62.100 -0.096 0.000 1.140 132 T CB -0.535 68.277 68.868 -0.092 0.000 0.870 132 T HN 0.397 nan 8.240 nan 0.000 0.445 133 T N 1.934 116.482 114.554 -0.009 0.000 2.788 133 T HA 0.003 4.351 4.350 -0.002 0.000 0.268 133 T C 2.337 177.045 174.700 0.014 0.000 1.044 133 T CA 1.067 63.174 62.100 0.011 0.000 1.139 133 T CB -0.427 68.448 68.868 0.012 0.000 0.867 133 T HN 0.403 nan 8.240 nan 0.000 0.454 134 A N 1.118 123.941 122.820 0.004 0.000 1.933 134 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 134 A C 2.288 179.878 177.584 0.010 0.000 1.175 134 A CA 1.059 53.100 52.037 0.007 0.000 0.628 134 A CB -0.783 18.219 19.000 0.003 0.000 0.814 134 A HN 0.456 nan 8.150 nan 0.000 0.444 135 L N -0.614 120.611 121.223 0.004 0.000 2.017 135 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 135 L C 2.636 179.526 176.870 0.034 0.000 1.073 135 L CA 1.831 56.680 54.840 0.015 0.000 0.745 135 L CB -0.434 41.629 42.059 0.008 0.000 0.894 135 L HN 0.366 nan 8.230 nan 0.000 0.432 136 K N -0.177 120.252 120.400 0.049 0.000 2.074 136 K HA -0.258 4.061 4.320 -0.002 0.000 0.209 136 K C 2.208 178.853 176.600 0.076 0.000 1.048 136 K CA 1.493 57.830 56.287 0.084 0.000 0.926 136 K CB -0.152 32.399 32.500 0.085 0.000 0.713 136 K HN 0.196 nan 8.250 nan 0.000 0.444 137 K N 0.637 121.067 120.400 0.050 0.000 2.025 137 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 137 K C 2.200 178.814 176.600 0.024 0.000 1.049 137 K CA 1.130 57.442 56.287 0.042 0.000 0.933 137 K CB -0.096 32.422 32.500 0.030 0.000 0.714 137 K HN 0.114 nan 8.250 nan 0.000 0.438 138 A N 1.526 124.352 122.820 0.010 0.000 1.908 138 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 138 A C 2.101 179.662 177.584 -0.037 0.000 1.181 138 A CA 1.554 53.586 52.037 -0.009 0.000 0.627 138 A CB -0.592 18.404 19.000 -0.006 0.000 0.818 138 A HN 0.334 nan 8.150 nan 0.000 0.445 139 I N -0.896 119.647 120.570 -0.044 0.000 2.202 139 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 139 I C 2.869 178.870 176.117 -0.193 0.000 1.091 139 I CA 1.532 62.751 61.300 -0.134 0.000 1.368 139 I CB -0.290 37.642 38.000 -0.113 0.000 1.058 139 I HN 0.433 nan 8.210 nan 0.000 0.410 140 S N 0.686 116.360 115.700 -0.043 0.000 2.368 140 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 140 S C 2.193 176.808 174.600 0.024 0.000 1.030 140 S CA 1.751 59.986 58.200 0.058 0.000 0.999 140 S CB -0.504 62.801 63.200 0.175 0.000 0.844 140 S HN 0.362 nan 8.310 nan 0.000 0.459 141 V N 0.180 120.098 119.914 0.006 0.000 2.490 141 V HA -0.074 4.044 4.120 -0.002 0.000 0.250 141 V C 2.385 178.465 176.094 -0.023 0.000 1.061 141 V CA 1.898 64.200 62.300 0.003 0.000 1.064 141 V CB -1.044 30.780 31.823 0.002 0.000 0.670 141 V HN 0.376 nan 8.190 nan 0.000 0.461 142 R N -0.071 120.389 120.500 -0.067 0.000 2.119 142 R HA 0.270 4.609 4.340 -0.002 0.000 0.222 142 R C 2.180 178.412 176.300 -0.113 0.000 1.088 142 R CA 1.426 57.472 56.100 -0.090 0.000 0.984 142 R CB -0.216 30.013 30.300 -0.119 0.000 0.884 142 R HN 0.471 nan 8.270 nan 0.000 0.447 143 L N -0.256 120.864 121.223 -0.171 0.000 2.556 143 L HA 0.145 4.484 4.340 -0.002 0.000 0.226 143 L C 0.025 176.941 176.870 0.077 0.000 1.089 143 L CA -0.023 54.717 54.840 -0.167 0.000 0.864 143 L CB 0.135 41.819 42.059 -0.625 0.000 1.067 143 L HN 0.052 nan 8.230 nan 0.000 0.477 144 D N 0.000 120.471 120.400 0.118 0.000 6.856 144 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 144 D CA 0.000 54.104 54.000 0.173 0.000 0.868 144 D CB 0.000 40.925 40.800 0.208 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683