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 3alq_1_C DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.596 174.600 -0.007 0.000 1.055 9 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 9 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 10 D N 0.665 121.059 120.400 -0.009 0.000 2.336 10 D HA 0.124 4.764 4.640 -0.000 0.000 0.229 10 D C 0.292 176.586 176.300 -0.009 0.000 1.061 10 D CA -0.082 53.914 54.000 -0.007 0.000 0.875 10 D CB -0.181 40.615 40.800 -0.006 0.000 0.904 10 D HN 0.383 nan 8.370 nan 0.000 0.525 11 M N 1.434 121.024 119.600 -0.017 0.000 2.185 11 M HA 0.292 4.772 4.480 -0.000 0.000 0.357 11 M C -2.381 173.913 176.300 -0.011 0.000 1.260 11 M CA -2.702 52.580 55.300 -0.030 0.000 1.124 11 M CB 0.733 33.301 32.600 -0.053 0.000 1.600 11 M HN -0.287 nan 8.290 nan 0.000 0.467 12 P HA 0.062 nan 4.420 nan 0.000 0.261 12 P C -0.655 176.680 177.300 0.058 0.000 1.183 12 P CA 0.088 63.221 63.100 0.054 0.000 0.761 12 P CB 0.474 32.257 31.700 0.138 0.000 0.785 13 V N 2.601 122.542 119.914 0.045 0.000 3.147 13 V HA 0.866 4.986 4.120 -0.000 0.000 0.306 13 V C -1.682 174.418 176.094 0.010 0.000 1.209 13 V CA -0.781 61.544 62.300 0.041 0.000 1.023 13 V CB 2.292 34.138 31.823 0.038 0.000 1.059 13 V HN 0.616 nan 8.190 nan 0.000 0.435 14 A N 3.145 125.956 122.820 -0.014 0.000 2.513 14 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 14 A C -1.652 175.901 177.584 -0.051 0.000 1.052 14 A CA -0.246 51.746 52.037 -0.076 0.000 0.714 14 A CB 1.237 20.115 19.000 -0.203 0.000 1.279 14 A HN 1.567 nan 8.150 nan 0.000 0.397 15 H N 1.554 120.574 119.070 -0.083 0.000 2.808 15 H HA 0.521 5.076 4.556 -0.001 0.000 0.268 15 H C -0.538 174.796 175.328 0.011 0.000 1.306 15 H CA -0.214 55.823 56.048 -0.018 0.000 1.565 15 H CB 0.773 30.605 29.762 0.116 0.000 1.632 15 H HN 0.886 nan 8.280 nan 0.000 0.525 16 V N 2.435 122.191 119.914 -0.265 0.000 3.036 16 V HA 0.761 4.880 4.120 -0.000 0.000 0.308 16 V C 0.163 176.267 176.094 0.015 0.000 1.070 16 V CA -0.180 62.068 62.300 -0.086 0.000 1.056 16 V CB 1.300 33.108 31.823 -0.025 0.000 1.084 16 V HN 0.507 nan 8.190 nan 0.000 0.471 17 V N -0.817 119.255 119.914 0.262 0.000 3.102 17 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 17 V C 0.231 176.519 176.094 0.323 0.000 1.135 17 V CA -0.622 61.892 62.300 0.358 0.000 1.022 17 V CB 1.303 33.248 31.823 0.204 0.000 1.056 17 V HN 1.788 nan 8.190 nan 0.000 0.436 18 A N 1.973 124.858 122.820 0.108 0.000 2.440 18 A HA 0.425 4.744 4.320 -0.000 0.000 0.251 18 A C 0.399 177.751 177.584 -0.388 0.000 1.089 18 A CA -0.002 51.831 52.037 -0.340 0.000 0.779 18 A CB -0.297 18.382 19.000 -0.535 0.000 1.022 18 A HN 1.109 nan 8.150 nan 0.000 0.492 19 N N 2.775 121.197 118.700 -0.463 0.000 2.406 19 N HA 0.167 4.906 4.740 -0.000 0.000 0.265 19 N C -1.905 173.286 175.510 -0.530 0.000 1.203 19 N CA -1.919 50.914 53.050 -0.362 0.000 0.945 19 N CB 0.797 39.129 38.487 -0.259 0.000 1.165 19 N HN 0.212 nan 8.380 nan 0.000 0.485 20 P HA -0.104 nan 4.420 nan 0.000 0.222 20 P C 0.726 177.993 177.300 -0.055 0.000 1.147 20 P CA 1.082 64.069 63.100 -0.188 0.000 0.790 20 P CB 0.416 32.099 31.700 -0.028 0.000 0.780 21 Q N -0.489 119.259 119.800 -0.087 0.000 2.165 21 Q HA 0.136 4.476 4.340 -0.000 0.000 0.197 21 Q C 1.485 177.473 176.000 -0.020 0.000 0.952 21 Q CA 0.709 56.498 55.803 -0.024 0.000 0.848 21 Q CB -1.100 27.621 28.738 -0.029 0.000 0.931 21 Q HN 0.132 nan 8.270 nan 0.000 0.470 22 A N 3.696 126.464 122.820 -0.088 0.000 3.029 22 A HA 0.021 4.341 4.320 -0.000 0.000 0.256 22 A C 0.224 177.820 177.584 0.021 0.000 1.913 22 A CA -0.149 51.849 52.037 -0.066 0.000 1.493 22 A CB -1.372 17.553 19.000 -0.126 0.000 0.918 22 A HN 0.292 nan 8.150 nan 0.000 0.616 23 E N -0.239 120.020 120.200 0.098 0.000 2.413 23 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 23 E C 0.993 177.644 176.600 0.085 0.000 1.015 23 E CA 0.093 56.597 56.400 0.174 0.000 0.916 23 E CB 0.367 30.125 29.700 0.098 0.000 0.947 23 E HN 0.877 nan 8.360 nan 0.000 0.440 24 G N 2.708 111.553 108.800 0.075 0.000 2.258 24 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.233 24 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.233 24 G C 0.044 174.958 174.900 0.023 0.000 1.006 24 G CA 0.443 45.550 45.100 0.011 0.000 0.620 24 G HN 0.781 nan 8.290 nan 0.000 0.511 25 Q N -0.832 118.998 119.800 0.050 0.000 2.528 25 Q HA 0.827 5.166 4.340 -0.000 0.000 0.289 25 Q C -0.988 174.999 176.000 -0.022 0.000 1.091 25 Q CA -1.298 54.505 55.803 0.000 0.000 0.797 25 Q CB 2.322 31.037 28.738 -0.038 0.000 1.466 25 Q HN 0.660 nan 8.270 nan 0.000 0.436 26 L N 1.519 122.658 121.223 -0.141 0.000 2.356 26 L HA 0.340 4.680 4.340 -0.000 0.000 0.264 26 L C -1.191 175.358 176.870 -0.535 0.000 1.029 26 L CA 0.022 54.647 54.840 -0.358 0.000 0.897 26 L CB 1.314 43.138 42.059 -0.392 0.000 1.256 26 L HN 0.744 nan 8.230 nan 0.000 0.444 27 Q N 4.275 123.777 119.800 -0.497 0.000 2.347 27 Q HA 0.278 4.617 4.340 -0.000 0.000 0.262 27 Q C -1.471 174.316 176.000 -0.356 0.000 0.980 27 Q CA -0.629 54.955 55.803 -0.365 0.000 0.867 27 Q CB 0.693 29.312 28.738 -0.199 0.000 1.242 27 Q HN 0.692 nan 8.270 nan 0.000 0.453 28 W N 4.976 126.257 121.300 -0.032 0.000 2.253 28 W HA 0.325 4.985 4.660 0.000 0.000 0.322 28 W C -0.286 176.220 176.519 -0.023 0.000 1.342 28 W CA -0.508 56.830 57.345 -0.012 0.000 1.218 28 W CB 0.474 29.969 29.460 0.059 0.000 1.205 28 W HN 0.433 nan 8.180 nan 0.000 0.551 29 L N 2.979 124.333 121.223 0.219 0.000 2.286 29 L HA 0.468 4.808 4.340 -0.000 0.000 0.265 29 L C 0.955 177.892 176.870 0.112 0.000 1.012 29 L CA -0.907 54.002 54.840 0.115 0.000 0.818 29 L CB 1.570 43.660 42.059 0.051 0.000 1.337 29 L HN 0.627 nan 8.230 nan 0.000 0.438 30 N N -0.709 118.034 118.700 0.072 0.000 2.200 30 N HA -0.009 4.731 4.740 -0.000 0.000 0.233 30 N C 0.456 175.996 175.510 0.050 0.000 1.236 30 N CA -0.377 52.708 53.050 0.058 0.000 0.845 30 N CB 0.538 39.048 38.487 0.039 0.000 1.257 30 N HN 0.400 nan 8.380 nan 0.000 0.472 31 R N 1.711 122.235 120.500 0.040 0.000 4.739 31 R HA 0.206 4.546 4.340 -0.000 0.000 0.203 31 R C -0.305 176.015 176.300 0.033 0.000 2.125 31 R CA 0.183 56.302 56.100 0.032 0.000 1.743 31 R CB -0.600 29.714 30.300 0.023 0.000 1.271 31 R HN 0.261 nan 8.270 nan 0.000 0.746 32 R N -0.501 120.026 120.500 0.045 0.000 2.854 32 R HA 0.464 4.804 4.340 -0.000 0.000 0.271 32 R C -0.470 175.861 176.300 0.051 0.000 0.994 32 R CA -1.110 55.018 56.100 0.046 0.000 0.945 32 R CB 1.414 31.747 30.300 0.056 0.000 1.194 32 R HN 0.153 nan 8.270 nan 0.000 0.476 33 A N 1.776 124.622 122.820 0.044 0.000 2.531 33 A HA 0.094 4.413 4.320 -0.000 0.000 0.236 33 A C 0.456 178.073 177.584 0.054 0.000 1.062 33 A CA 0.237 52.298 52.037 0.040 0.000 0.760 33 A CB -0.167 18.851 19.000 0.031 0.000 0.995 33 A HN 0.850 nan 8.150 nan 0.000 0.501 34 N N -1.655 117.072 118.700 0.045 0.000 2.753 34 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 34 N C 0.079 175.657 175.510 0.112 0.000 1.097 34 N CA 1.190 54.267 53.050 0.046 0.000 0.786 34 N CB -1.589 36.916 38.487 0.029 0.000 1.137 34 N HN 1.227 nan 8.380 nan 0.000 0.566 35 A N 0.327 123.221 122.820 0.122 0.000 2.337 35 A HA 0.866 5.185 4.320 -0.000 0.000 0.331 35 A C -0.114 177.541 177.584 0.118 0.000 1.137 35 A CA -0.447 51.694 52.037 0.173 0.000 0.807 35 A CB 1.369 20.447 19.000 0.130 0.000 1.250 35 A HN 0.162 nan 8.150 nan 0.000 0.468 36 L N 1.170 122.471 121.223 0.130 0.000 2.408 36 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 36 L C -1.512 175.381 176.870 0.037 0.000 0.986 36 L CA -0.700 54.187 54.840 0.078 0.000 0.820 36 L CB 2.203 44.315 42.059 0.088 0.000 1.303 36 L HN 0.606 nan 8.230 nan 0.000 0.411 37 L N 3.819 125.054 121.223 0.019 0.000 2.595 37 L HA 0.791 5.131 4.340 -0.000 0.000 0.259 37 L C -1.062 175.810 176.870 0.003 0.000 1.033 37 L CA 0.125 54.963 54.840 -0.003 0.000 0.901 37 L CB 1.219 43.275 42.059 -0.005 0.000 1.151 37 L HN 0.655 nan 8.230 nan 0.000 0.453 38 A N 2.574 125.397 122.820 0.005 0.000 2.587 38 A HA 0.755 5.075 4.320 -0.000 0.000 0.293 38 A C -0.142 177.449 177.584 0.013 0.000 1.087 38 A CA -0.403 51.639 52.037 0.009 0.000 0.692 38 A CB 1.209 20.217 19.000 0.012 0.000 1.291 38 A HN 0.565 nan 8.150 nan 0.000 0.407 39 N N -0.318 118.389 118.700 0.012 0.000 2.780 39 N HA -0.190 4.549 4.740 -0.000 0.000 0.248 39 N C 0.900 176.423 175.510 0.022 0.000 1.102 39 N CA 2.533 55.592 53.050 0.015 0.000 0.697 39 N CB -1.246 37.249 38.487 0.015 0.000 1.028 39 N HN 2.325 nan 8.380 nan 0.000 0.554 40 G N -2.488 106.321 108.800 0.016 0.000 2.284 40 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 40 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 40 G C 0.009 174.914 174.900 0.008 0.000 1.009 40 G CA 0.023 45.132 45.100 0.016 0.000 0.625 40 G HN 0.453 nan 8.290 nan 0.000 0.501 41 V N 2.843 122.761 119.914 0.006 0.000 2.529 41 V HA 0.399 4.519 4.120 -0.000 0.000 0.292 41 V C 0.401 176.478 176.094 -0.030 0.000 1.028 41 V CA 0.247 62.535 62.300 -0.021 0.000 1.074 41 V CB 1.322 33.124 31.823 -0.034 0.000 0.958 41 V HN 0.355 nan 8.190 nan 0.000 0.481 42 E N 3.499 123.677 120.200 -0.036 0.000 2.222 42 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 42 E C -0.828 175.753 176.600 -0.032 0.000 0.963 42 E CA -0.980 55.405 56.400 -0.025 0.000 0.837 42 E CB 2.581 32.273 29.700 -0.014 0.000 1.183 42 E HN 0.427 nan 8.360 nan 0.000 0.403 43 L N 2.543 123.758 121.223 -0.012 0.000 2.408 43 L HA 0.311 4.650 4.340 -0.000 0.000 0.257 43 L C -0.741 176.146 176.870 0.028 0.000 1.053 43 L CA -0.063 54.780 54.840 0.006 0.000 0.922 43 L CB 0.216 42.287 42.059 0.019 0.000 1.261 43 L HN 0.298 nan 8.230 nan 0.000 0.458 44 R N 3.008 123.524 120.500 0.027 0.000 2.589 44 R HA 0.380 4.720 4.340 -0.000 0.000 0.293 44 R C -0.539 175.789 176.300 0.046 0.000 0.963 44 R CA -0.846 55.272 56.100 0.030 0.000 0.905 44 R CB 1.240 31.550 30.300 0.016 0.000 1.144 44 R HN 0.479 nan 8.270 nan 0.000 0.459 45 D N 2.206 122.633 120.400 0.045 0.000 2.706 45 D HA -0.227 4.413 4.640 -0.000 0.000 0.230 45 D C -0.162 176.187 176.300 0.082 0.000 1.184 45 D CA 1.075 55.105 54.000 0.050 0.000 0.628 45 D CB -0.720 40.101 40.800 0.036 0.000 1.019 45 D HN 0.761 nan 8.370 nan 0.000 0.415 46 N N -0.553 118.217 118.700 0.116 0.000 2.741 46 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 46 N C -0.851 174.827 175.510 0.279 0.000 1.112 46 N CA 1.562 54.739 53.050 0.212 0.000 0.750 46 N CB -0.420 38.163 38.487 0.161 0.000 1.119 46 N HN 0.634 nan 8.380 nan 0.000 0.561 47 Q N -0.359 119.545 119.800 0.174 0.000 2.423 47 Q HA 0.556 4.896 4.340 -0.000 0.000 0.278 47 Q C -0.519 175.519 176.000 0.062 0.000 1.097 47 Q CA -0.887 55.006 55.803 0.150 0.000 0.809 47 Q CB 1.768 30.564 28.738 0.098 0.000 1.391 47 Q HN 0.148 nan 8.270 nan 0.000 0.428 48 L N 1.613 122.843 121.223 0.012 0.000 2.276 48 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 48 L C -0.632 176.174 176.870 -0.107 0.000 1.061 48 L CA -0.902 53.864 54.840 -0.124 0.000 0.807 48 L CB 1.150 43.002 42.059 -0.345 0.000 1.177 48 L HN 0.303 nan 8.230 nan 0.000 0.429 49 V N 4.456 124.313 119.914 -0.094 0.000 2.333 49 V HA 0.175 4.295 4.120 -0.000 0.000 0.274 49 V C 0.404 176.433 176.094 -0.108 0.000 1.028 49 V CA -0.736 61.514 62.300 -0.083 0.000 0.851 49 V CB 1.469 33.265 31.823 -0.045 0.000 1.000 49 V HN 0.426 nan 8.190 nan 0.000 0.456 50 V N 8.715 128.534 119.914 -0.158 0.000 2.557 50 V HA 0.076 4.196 4.120 -0.000 0.000 0.301 50 V C -1.132 174.919 176.094 -0.071 0.000 1.026 50 V CA -0.309 61.874 62.300 -0.195 0.000 1.137 50 V CB 1.045 32.674 31.823 -0.324 0.000 0.917 50 V HN 0.805 nan 8.190 nan 0.000 0.484 51 P HA 0.083 nan 4.420 nan 0.000 0.239 51 P C 0.099 177.430 177.300 0.053 0.000 1.188 51 P CA 0.488 63.604 63.100 0.027 0.000 0.794 51 P CB 0.451 32.177 31.700 0.043 0.000 0.937 52 S N -2.200 113.560 115.700 0.100 0.000 2.565 52 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 52 S C -0.897 173.807 174.600 0.173 0.000 1.153 52 S CA -0.968 57.299 58.200 0.112 0.000 0.835 52 S CB 1.419 64.678 63.200 0.100 0.000 1.122 52 S HN -0.028 nan 8.310 nan 0.000 0.462 53 E N 0.280 120.554 120.200 0.123 0.000 2.418 53 E HA 0.490 4.840 4.350 -0.000 0.000 0.261 53 E C 0.371 177.071 176.600 0.167 0.000 1.070 53 E CA 0.578 57.060 56.400 0.137 0.000 0.931 53 E CB 0.199 29.947 29.700 0.080 0.000 0.954 53 E HN 1.318 nan 8.360 nan 0.000 0.439 54 G N 1.849 110.765 108.800 0.193 0.000 2.353 54 G HA2 0.048 4.008 3.960 -0.000 0.000 0.308 54 G HA3 0.048 4.008 3.960 -0.000 0.000 0.308 54 G C -1.245 173.750 174.900 0.159 0.000 1.418 54 G CA -0.927 44.236 45.100 0.104 0.000 0.966 54 G HN 0.527 nan 8.290 nan 0.000 0.638 55 L N 0.251 121.492 121.223 0.031 0.000 2.416 55 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 55 L C -0.449 176.403 176.870 -0.030 0.000 1.161 55 L CA -0.179 54.698 54.840 0.061 0.000 0.845 55 L CB 0.469 42.531 42.059 0.005 0.000 1.119 55 L HN 0.532 nan 8.230 nan 0.000 0.464 56 Y N 2.512 122.849 120.300 0.061 0.000 2.442 56 Y HA 0.369 4.919 4.550 -0.000 0.000 0.344 56 Y C -0.264 175.693 175.900 0.096 0.000 0.976 56 Y CA -0.865 57.277 58.100 0.070 0.000 1.040 56 Y CB 2.101 40.604 38.460 0.073 0.000 1.228 56 Y HN 0.330 nan 8.280 nan 0.000 0.451 57 L N 5.419 126.777 121.223 0.225 0.000 2.281 57 L HA 0.557 4.897 4.340 -0.000 0.000 0.285 57 L C -1.069 175.972 176.870 0.285 0.000 1.074 57 L CA -0.108 54.872 54.840 0.233 0.000 0.817 57 L CB -0.247 41.940 42.059 0.212 0.000 1.168 57 L HN 0.444 nan 8.230 nan 0.000 0.434 58 I N 6.707 127.464 120.570 0.311 0.000 2.441 58 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 58 I C -0.916 175.364 176.117 0.273 0.000 0.994 58 I CA -0.843 60.587 61.300 0.217 0.000 1.144 58 I CB 1.379 39.534 38.000 0.258 0.000 1.314 58 I HN 0.704 nan 8.210 nan 0.000 0.445 59 Y N 3.145 123.546 120.300 0.169 0.000 2.625 59 Y HA 0.821 5.371 4.550 -0.001 0.000 0.338 59 Y C -0.792 175.163 175.900 0.092 0.000 1.123 59 Y CA -1.394 56.755 58.100 0.083 0.000 1.046 59 Y CB 1.740 40.297 38.460 0.162 0.000 1.299 59 Y HN 0.514 nan 8.280 nan 0.000 0.464 60 S N 1.241 116.975 115.700 0.057 0.000 2.579 60 S HA 0.318 4.787 4.470 -0.000 0.000 0.290 60 S C -2.245 172.203 174.600 -0.254 0.000 1.123 60 S CA -0.673 57.517 58.200 -0.017 0.000 0.894 60 S CB 1.470 64.667 63.200 -0.005 0.000 1.095 60 S HN 1.074 nan 8.310 nan 0.000 0.450 61 Q N 3.213 122.688 119.800 -0.543 0.000 2.353 61 Q HA 0.771 5.111 4.340 -0.000 0.000 0.268 61 Q C -1.181 174.632 176.000 -0.312 0.000 1.045 61 Q CA -0.829 54.734 55.803 -0.399 0.000 0.811 61 Q CB 1.891 30.341 28.738 -0.479 0.000 1.305 61 Q HN 0.803 nan 8.270 nan 0.000 0.447 62 V N 1.308 121.038 119.914 -0.307 0.000 2.823 62 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 62 V C -1.342 174.554 176.094 -0.331 0.000 1.072 62 V CA -1.059 60.983 62.300 -0.431 0.000 0.937 62 V CB 1.743 33.065 31.823 -0.835 0.000 1.013 62 V HN 0.741 nan 8.190 nan 0.000 0.430 63 L N 4.093 125.109 121.223 -0.344 0.000 2.342 63 L HA 0.736 5.076 4.340 -0.000 0.000 0.276 63 L C -0.959 175.721 176.870 -0.317 0.000 0.997 63 L CA -0.192 54.540 54.840 -0.181 0.000 0.838 63 L CB 0.927 42.991 42.059 0.009 0.000 1.224 63 L HN 0.653 nan 8.230 nan 0.000 0.416 64 F N 2.737 122.707 119.950 0.033 0.000 2.371 64 F HA 0.759 5.285 4.527 -0.001 0.000 0.329 64 F C 0.836 176.528 175.800 -0.181 0.000 1.107 64 F CA 0.011 58.012 58.000 0.001 0.000 1.137 64 F CB 1.802 40.900 39.000 0.163 0.000 1.214 64 F HN 0.575 nan 8.300 nan 0.000 0.536 65 S N 0.324 115.822 115.700 -0.337 0.000 2.570 65 S HA 0.926 5.395 4.470 -0.000 0.000 0.270 65 S C -0.900 172.834 174.600 -1.444 0.000 1.149 65 S CA -0.426 57.116 58.200 -1.097 0.000 0.837 65 S CB 1.780 64.338 63.200 -1.069 0.000 1.124 65 S HN 1.185 nan 8.310 nan 0.000 0.465 66 G N 0.075 107.565 108.800 -2.182 0.000 2.677 66 G HA2 0.496 4.455 3.960 -0.000 0.000 0.291 66 G HA3 0.496 4.455 3.960 -0.000 0.000 0.291 66 G C -0.429 173.932 174.900 -0.898 0.000 1.435 66 G CA -0.500 43.818 45.100 -1.305 0.000 0.826 66 G HN 0.634 nan 8.290 nan 0.000 0.491 67 Q N -0.755 118.885 119.800 -0.267 0.000 2.259 67 Q HA 0.382 4.721 4.340 -0.000 0.000 0.201 67 Q C 1.121 177.165 176.000 0.074 0.000 0.938 67 Q CA 1.643 57.381 55.803 -0.108 0.000 0.872 67 Q CB 0.196 28.905 28.738 -0.047 0.000 0.971 67 Q HN 0.899 nan 8.270 nan 0.000 0.494 68 G N -2.141 106.789 108.800 0.216 0.000 2.921 68 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 68 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 68 G C -1.468 173.617 174.900 0.308 0.000 1.370 68 G CA -0.489 44.759 45.100 0.246 0.000 0.847 68 G HN 0.065 nan 8.290 nan 0.000 0.532 69 c N 1.677 120.355 118.600 0.131 0.000 2.335 69 c HA 0.521 5.090 4.570 -0.000 0.000 0.318 69 c C -0.755 173.339 174.090 0.007 0.000 1.150 69 c CA -0.698 55.641 56.329 0.017 0.000 1.466 69 c CB 0.293 42.755 42.510 -0.079 0.000 2.024 69 c HN 0.659 nan 8.230 nan 0.000 0.429 70 P HA 0.012 nan 4.420 nan 0.000 0.197 70 P C 0.711 177.979 177.300 -0.052 0.000 1.043 70 P CA 0.463 63.569 63.100 0.010 0.000 0.815 70 P CB -0.205 31.525 31.700 0.050 0.000 0.666 71 S N -0.797 114.853 115.700 -0.083 0.000 2.596 71 S HA 0.051 4.521 4.470 -0.000 0.000 0.260 71 S C 1.218 175.668 174.600 -0.249 0.000 1.336 71 S CA 0.303 58.395 58.200 -0.180 0.000 0.993 71 S CB -0.313 62.755 63.200 -0.221 0.000 0.923 71 S HN 0.474 nan 8.310 nan 0.000 0.567 72 T N -2.317 112.008 114.554 -0.383 0.000 3.163 72 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 72 T C 0.658 175.205 174.700 -0.254 0.000 1.156 72 T CA 0.757 62.678 62.100 -0.299 0.000 1.072 72 T CB -1.040 67.694 68.868 -0.223 0.000 0.937 72 T HN 0.964 nan 8.240 nan 0.000 0.528 73 H N -1.125 117.896 119.070 -0.081 0.000 2.734 73 H HA 0.453 5.009 4.556 -0.000 0.000 0.247 73 H C -1.551 173.708 175.328 -0.114 0.000 1.415 73 H CA -0.912 55.075 56.048 -0.101 0.000 1.514 73 H CB -0.425 29.291 29.762 -0.077 0.000 1.841 73 H HN 0.031 nan 8.280 nan 0.000 0.609 74 V N 3.686 123.555 119.914 -0.075 0.000 2.488 74 V HA 0.183 4.303 4.120 -0.000 0.000 0.277 74 V C 0.488 176.479 176.094 -0.172 0.000 1.046 74 V CA -0.179 62.051 62.300 -0.117 0.000 0.986 74 V CB 1.115 32.797 31.823 -0.234 0.000 0.989 74 V HN 0.521 nan 8.190 nan 0.000 0.475 75 L N 6.469 127.620 121.223 -0.120 0.000 2.362 75 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 75 L C -0.705 176.048 176.870 -0.194 0.000 0.998 75 L CA -0.504 54.244 54.840 -0.154 0.000 0.820 75 L CB 1.839 43.842 42.059 -0.094 0.000 1.270 75 L HN 0.435 nan 8.230 nan 0.000 0.415 76 L N 2.557 123.601 121.223 -0.297 0.000 2.346 76 L HA 0.701 5.041 4.340 -0.000 0.000 0.276 76 L C 0.101 176.822 176.870 -0.248 0.000 1.006 76 L CA -0.472 54.097 54.840 -0.451 0.000 0.817 76 L CB 2.127 43.563 42.059 -1.040 0.000 1.272 76 L HN 0.627 nan 8.230 nan 0.000 0.421 77 T N -2.177 112.315 114.554 -0.102 0.000 2.908 77 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 77 T C -1.045 173.807 174.700 0.253 0.000 1.034 77 T CA -0.758 61.378 62.100 0.060 0.000 1.010 77 T CB 2.119 71.016 68.868 0.047 0.000 1.068 77 T HN 0.593 nan 8.240 nan 0.000 0.481 78 H N -0.060 119.082 119.070 0.120 0.000 2.877 78 H HA 0.642 5.198 4.556 -0.000 0.000 0.347 78 H C -1.431 173.926 175.328 0.049 0.000 1.042 78 H CA -0.302 55.824 56.048 0.130 0.000 1.276 78 H CB 1.903 31.773 29.762 0.179 0.000 1.681 78 H HN 0.851 nan 8.280 nan 0.000 0.521 79 T N 6.306 120.787 114.554 -0.121 0.000 2.952 79 T HA 0.438 4.788 4.350 -0.000 0.000 0.305 79 T C -0.258 174.272 174.700 -0.283 0.000 1.064 79 T CA -0.604 61.372 62.100 -0.207 0.000 1.008 79 T CB 0.844 69.674 68.868 -0.065 0.000 1.078 79 T HN 0.456 nan 8.240 nan 0.000 0.459 80 I N 3.544 123.935 120.570 -0.298 0.000 2.328 80 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 80 I C 0.392 176.394 176.117 -0.192 0.000 1.012 80 I CA -0.521 60.621 61.300 -0.263 0.000 1.195 80 I CB 1.217 39.080 38.000 -0.230 0.000 1.350 80 I HN 0.631 nan 8.210 nan 0.000 0.464 81 S N 6.494 122.106 115.700 -0.146 0.000 2.537 81 S HA 0.623 5.093 4.470 -0.000 0.000 0.301 81 S C -0.464 174.070 174.600 -0.110 0.000 1.092 81 S CA -0.990 57.139 58.200 -0.120 0.000 1.048 81 S CB 2.498 65.656 63.200 -0.071 0.000 1.053 81 S HN 0.634 nan 8.310 nan 0.000 0.501 82 R N 0.952 121.379 120.500 -0.122 0.000 2.393 82 R HA 0.548 4.888 4.340 -0.000 0.000 0.310 82 R C -1.610 174.666 176.300 -0.041 0.000 0.968 82 R CA -0.757 55.281 56.100 -0.104 0.000 0.867 82 R CB 0.527 30.732 30.300 -0.160 0.000 1.124 82 R HN 0.693 nan 8.270 nan 0.000 0.450 83 I N 4.117 124.673 120.570 -0.023 0.000 2.388 83 I HA 0.280 4.449 4.170 -0.000 0.000 0.281 83 I C 0.051 176.173 176.117 0.009 0.000 1.046 83 I CA -0.048 61.256 61.300 0.007 0.000 1.187 83 I CB 1.488 39.490 38.000 0.003 0.000 1.351 83 I HN 0.583 nan 8.210 nan 0.000 0.472 84 A N 5.015 127.859 122.820 0.041 0.000 2.328 84 A HA 0.442 4.762 4.320 -0.000 0.000 0.284 84 A C 1.377 178.989 177.584 0.047 0.000 1.160 84 A CA -0.457 51.604 52.037 0.040 0.000 0.818 84 A CB 0.615 19.654 19.000 0.064 0.000 1.087 84 A HN 0.529 nan 8.150 nan 0.000 0.504 85 V N 2.705 122.633 119.914 0.023 0.000 2.370 85 V HA -0.272 3.847 4.120 -0.000 0.000 0.252 85 V C 2.409 178.523 176.094 0.033 0.000 1.068 85 V CA 2.782 65.093 62.300 0.018 0.000 1.061 85 V CB -0.792 31.037 31.823 0.011 0.000 0.656 85 V HN 1.039 nan 8.190 nan 0.000 0.455 86 S N -2.542 113.194 115.700 0.061 0.000 2.603 86 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 86 S C 0.185 174.891 174.600 0.178 0.000 0.967 86 S CA 0.067 58.320 58.200 0.089 0.000 0.920 86 S CB -0.236 63.014 63.200 0.082 0.000 0.773 86 S HN 0.644 nan 8.310 nan 0.000 0.529 87 Y N 1.512 121.806 120.300 -0.009 0.000 2.326 87 Y HA 0.165 4.715 4.550 -0.000 0.000 0.320 87 Y C -0.822 175.070 175.900 -0.015 0.000 1.183 87 Y CA -0.545 57.549 58.100 -0.010 0.000 1.472 87 Y CB 0.309 38.764 38.460 -0.010 0.000 1.213 87 Y HN 0.131 nan 8.280 nan 0.000 0.449 88 Q N 4.160 123.886 119.800 -0.123 0.000 3.254 88 Q HA 0.237 4.576 4.340 -0.000 0.000 0.315 88 Q C -0.432 175.528 176.000 -0.067 0.000 1.405 88 Q CA 0.243 56.008 55.803 -0.063 0.000 0.966 88 Q CB 0.090 28.788 28.738 -0.067 0.000 1.706 88 Q HN 0.599 nan 8.270 nan 0.000 0.525 89 T N -2.756 111.806 114.554 0.013 0.000 2.894 89 T HA 0.399 4.749 4.350 -0.000 0.000 0.309 89 T C -2.971 171.775 174.700 0.078 0.000 1.208 89 T CA -2.306 59.816 62.100 0.036 0.000 1.016 89 T CB 1.728 70.620 68.868 0.040 0.000 1.192 89 T HN -0.075 nan 8.240 nan 0.000 0.491 90 P HA 0.275 nan 4.420 nan 0.000 0.260 90 P C -0.890 176.428 177.300 0.029 0.000 1.185 90 P CA -0.166 62.947 63.100 0.022 0.000 0.763 90 P CB 0.225 31.930 31.700 0.009 0.000 0.776 91 V N 4.737 124.652 119.914 0.002 0.000 2.448 91 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 91 V C 0.237 176.285 176.094 -0.077 0.000 1.025 91 V CA -0.836 61.448 62.300 -0.027 0.000 0.859 91 V CB 1.688 33.480 31.823 -0.051 0.000 0.988 91 V HN 0.363 nan 8.190 nan 0.000 0.431 92 N N 4.135 122.796 118.700 -0.066 0.000 2.416 92 N HA 0.235 4.975 4.740 -0.000 0.000 0.265 92 N C 0.784 176.225 175.510 -0.116 0.000 1.195 92 N CA 0.054 53.053 53.050 -0.084 0.000 0.943 92 N CB 1.186 39.644 38.487 -0.049 0.000 1.115 92 N HN 0.601 nan 8.380 nan 0.000 0.481 93 L N 1.603 122.704 121.223 -0.204 0.000 2.145 93 L HA 0.196 4.536 4.340 -0.000 0.000 0.201 93 L C 0.335 177.168 176.870 -0.062 0.000 1.075 93 L CA 0.878 55.531 54.840 -0.312 0.000 0.773 93 L CB 0.014 41.557 42.059 -0.860 0.000 0.936 93 L HN 0.310 nan 8.230 nan 0.000 0.451 94 L N -1.227 119.951 121.223 -0.076 0.000 2.431 94 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 94 L C -0.681 176.146 176.870 -0.072 0.000 0.978 94 L CA -0.231 54.605 54.840 -0.006 0.000 0.822 94 L CB 2.174 44.242 42.059 0.015 0.000 1.310 94 L HN -0.192 nan 8.230 nan 0.000 0.409 95 S N 1.523 117.203 115.700 -0.032 0.000 2.562 95 S HA 0.888 5.357 4.470 -0.000 0.000 0.274 95 S C -1.581 173.026 174.600 0.011 0.000 1.160 95 S CA -0.169 58.011 58.200 -0.033 0.000 0.933 95 S CB 1.661 64.849 63.200 -0.020 0.000 1.100 95 S HN 0.860 nan 8.310 nan 0.000 0.468 96 A N 4.470 127.312 122.820 0.036 0.000 2.498 96 A HA 0.909 5.229 4.320 -0.000 0.000 0.298 96 A C -1.225 176.406 177.584 0.078 0.000 1.075 96 A CA -0.679 51.401 52.037 0.071 0.000 0.714 96 A CB 1.117 20.183 19.000 0.110 0.000 1.299 96 A HN 0.787 nan 8.150 nan 0.000 0.407 97 I N 0.201 120.799 120.570 0.047 0.000 2.846 97 I HA 0.793 4.962 4.170 -0.000 0.000 0.307 97 I C -0.169 175.945 176.117 -0.004 0.000 1.053 97 I CA -0.972 60.335 61.300 0.011 0.000 1.050 97 I CB 2.420 40.411 38.000 -0.015 0.000 1.239 97 I HN 0.738 nan 8.210 nan 0.000 0.439 98 R N 2.015 122.479 120.500 -0.061 0.000 2.604 98 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 98 R C -1.657 174.546 176.300 -0.162 0.000 1.052 98 R CA -0.566 55.488 56.100 -0.076 0.000 0.902 98 R CB 1.943 32.226 30.300 -0.030 0.000 1.233 98 R HN 0.690 nan 8.270 nan 0.000 0.455 99 S N 3.347 118.952 115.700 -0.158 0.000 2.653 99 S HA 0.415 4.885 4.470 -0.000 0.000 0.272 99 S C -2.193 172.237 174.600 -0.284 0.000 1.221 99 S CA -1.145 56.925 58.200 -0.218 0.000 1.149 99 S CB 1.704 64.817 63.200 -0.144 0.000 1.029 99 S HN 0.574 nan 8.310 nan 0.000 0.481 100 P HA 0.197 nan 4.420 nan 0.000 0.225 100 P C -0.302 176.654 177.300 -0.573 0.000 1.156 100 P CA 0.249 62.950 63.100 -0.665 0.000 0.787 100 P CB 0.075 30.838 31.700 -1.561 0.000 0.802 101 c N -0.274 118.039 118.600 -0.479 0.000 2.547 101 c HA 0.572 5.142 4.570 -0.000 0.000 0.313 101 c C -0.110 173.861 174.090 -0.198 0.000 1.191 101 c CA -0.481 55.641 56.329 -0.344 0.000 1.474 101 c CB 1.748 44.030 42.510 -0.380 0.000 2.081 101 c HN 0.164 nan 8.230 nan 0.000 0.476 112 N N 1.967 120.716 118.700 0.083 0.000 2.513 112 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 112 N C -2.635 172.952 175.510 0.128 0.000 1.180 112 N CA -0.710 52.396 53.050 0.095 0.000 0.948 112 N CB 0.884 39.429 38.487 0.096 0.000 1.083 112 N HN 0.237 nan 8.380 nan 0.000 0.455 113 P HA 0.074 nan 4.420 nan 0.000 0.269 113 P C -0.636 176.741 177.300 0.128 0.000 1.209 113 P CA -0.033 63.069 63.100 0.004 0.000 0.776 113 P CB 0.408 32.137 31.700 0.049 0.000 0.876 114 W N 1.842 123.107 121.300 -0.058 0.000 2.936 114 W HA 0.549 5.208 4.660 -0.001 0.000 0.338 114 W C -2.159 174.276 176.519 -0.140 0.000 1.121 114 W CA -0.867 56.474 57.345 -0.007 0.000 1.209 114 W CB 0.442 29.872 29.460 -0.050 0.000 1.420 114 W HN 0.295 nan 8.180 nan 0.000 0.516 115 Y N 1.332 121.797 120.300 0.274 0.000 2.425 115 Y HA 0.367 4.917 4.550 -0.001 0.000 0.344 115 Y C -0.033 176.048 175.900 0.302 0.000 0.969 115 Y CA -0.892 57.319 58.100 0.186 0.000 1.052 115 Y CB 2.245 40.752 38.460 0.078 0.000 1.215 115 Y HN 0.265 nan 8.280 nan 0.000 0.451 116 E N 4.317 124.791 120.200 0.457 0.000 2.316 116 E HA 0.329 4.678 4.350 -0.000 0.000 0.254 116 E C -3.005 173.823 176.600 0.381 0.000 0.902 116 E CA -2.034 54.605 56.400 0.398 0.000 0.801 116 E CB 2.252 32.187 29.700 0.393 0.000 1.270 116 E HN 0.282 nan 8.360 nan 0.000 0.414 117 P HA 0.485 nan 4.420 nan 0.000 0.292 117 P C -0.254 177.197 177.300 0.251 0.000 1.283 117 P CA -0.480 62.758 63.100 0.230 0.000 0.835 117 P CB 1.302 33.120 31.700 0.198 0.000 1.017 118 I N 2.677 123.395 120.570 0.247 0.000 2.498 118 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 118 I C -0.925 175.385 176.117 0.322 0.000 1.032 118 I CA -0.954 60.523 61.300 0.296 0.000 1.073 118 I CB 1.889 40.109 38.000 0.367 0.000 1.251 118 I HN 0.330 nan 8.210 nan 0.000 0.426 119 Y N 6.764 127.180 120.300 0.194 0.000 2.364 119 Y HA 0.701 5.251 4.550 -0.001 0.000 0.340 119 Y C -1.332 174.667 175.900 0.166 0.000 0.975 119 Y CA -0.606 57.601 58.100 0.179 0.000 1.089 119 Y CB 1.381 39.932 38.460 0.153 0.000 1.192 119 Y HN 0.344 nan 8.280 nan 0.000 0.454 120 L N 5.651 126.684 121.223 -0.316 0.000 2.385 120 L HA 0.891 5.230 4.340 -0.000 0.000 0.273 120 L C -0.339 176.439 176.870 -0.154 0.000 0.990 120 L CA -0.905 53.857 54.840 -0.131 0.000 0.821 120 L CB 2.240 44.188 42.059 -0.184 0.000 1.279 120 L HN 0.844 nan 8.230 nan 0.000 0.412 121 G N 1.020 109.901 108.800 0.135 0.000 2.752 121 G HA2 0.675 4.634 3.960 -0.000 0.000 0.298 121 G HA3 0.675 4.634 3.960 -0.000 0.000 0.298 121 G C -1.195 173.851 174.900 0.242 0.000 1.434 121 G CA -0.071 45.185 45.100 0.260 0.000 1.004 121 G HN 0.889 nan 8.290 nan 0.000 0.560 122 G N -1.115 107.823 108.800 0.230 0.000 2.506 122 G HA2 0.643 4.602 3.960 -0.000 0.000 0.292 122 G HA3 0.643 4.602 3.960 -0.000 0.000 0.292 122 G C -1.767 173.026 174.900 -0.179 0.000 1.425 122 G CA -0.381 44.712 45.100 -0.012 0.000 0.788 122 G HN 1.190 nan 8.290 nan 0.000 0.490 123 V N 0.427 120.046 119.914 -0.491 0.000 2.398 123 V HA 0.768 4.887 4.120 -0.000 0.000 0.286 123 V C -0.895 174.808 176.094 -0.652 0.000 1.026 123 V CA -0.322 61.772 62.300 -0.343 0.000 0.868 123 V CB 0.689 32.417 31.823 -0.158 0.000 0.982 123 V HN 0.539 nan 8.190 nan 0.000 0.443 124 F N 1.785 121.791 119.950 0.094 0.000 2.588 124 F HA 0.474 5.001 4.527 0.000 0.000 0.310 124 F C 0.064 175.927 175.800 0.105 0.000 1.082 124 F CA -0.666 57.379 58.000 0.074 0.000 0.929 124 F CB 2.031 41.060 39.000 0.049 0.000 1.254 124 F HN 0.351 nan 8.300 nan 0.000 0.455 125 Q N 3.104 123.059 119.800 0.259 0.000 2.288 125 Q HA 0.650 4.989 4.340 -0.000 0.000 0.254 125 Q C -1.526 174.575 176.000 0.167 0.000 0.932 125 Q CA -0.280 55.640 55.803 0.195 0.000 0.902 125 Q CB 1.016 29.829 28.738 0.125 0.000 1.203 125 Q HN 0.666 nan 8.270 nan 0.000 0.415 126 L N 2.433 123.755 121.223 0.164 0.000 2.371 126 L HA 0.559 4.898 4.340 -0.000 0.000 0.262 126 L C -0.571 176.332 176.870 0.054 0.000 1.006 126 L CA -1.026 53.839 54.840 0.042 0.000 0.818 126 L CB 2.200 44.164 42.059 -0.158 0.000 1.354 126 L HN 0.569 nan 8.230 nan 0.000 0.415 127 E N 1.190 121.396 120.200 0.009 0.000 2.221 127 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 127 E C -2.532 174.067 176.600 -0.000 0.000 0.933 127 E CA -2.263 54.151 56.400 0.023 0.000 0.809 127 E CB 1.617 31.332 29.700 0.025 0.000 1.190 127 E HN 0.190 nan 8.360 nan 0.000 0.406 128 P HA 0.049 nan 4.420 nan 0.000 0.260 128 P C 0.616 177.912 177.300 -0.007 0.000 1.207 128 P CA 1.010 64.115 63.100 0.007 0.000 0.780 128 P CB 0.069 31.781 31.700 0.019 0.000 0.789 129 G N 2.524 111.310 108.800 -0.023 0.000 2.231 129 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 129 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 129 G C 0.003 174.883 174.900 -0.033 0.000 0.996 129 G CA -0.527 44.559 45.100 -0.023 0.000 0.645 129 G HN 0.438 nan 8.290 nan 0.000 0.498 130 D N 1.129 121.499 120.400 -0.049 0.000 2.478 130 D HA 0.390 5.029 4.640 -0.000 0.000 0.234 130 D C 0.930 177.188 176.300 -0.071 0.000 1.154 130 D CA 0.564 54.528 54.000 -0.060 0.000 0.874 130 D CB 0.398 41.145 40.800 -0.089 0.000 1.198 130 D HN 0.332 nan 8.370 nan 0.000 0.455 131 R N 1.592 122.060 120.500 -0.053 0.000 2.599 131 R HA 0.540 4.880 4.340 -0.000 0.000 0.295 131 R C -0.678 175.600 176.300 -0.037 0.000 0.963 131 R CA -0.813 55.262 56.100 -0.041 0.000 0.883 131 R CB 1.434 31.725 30.300 -0.014 0.000 1.171 131 R HN 0.334 nan 8.270 nan 0.000 0.450 132 L N 1.626 122.840 121.223 -0.016 0.000 2.341 132 L HA 0.462 4.801 4.340 -0.000 0.000 0.278 132 L C -0.035 176.928 176.870 0.155 0.000 1.005 132 L CA -0.653 54.216 54.840 0.048 0.000 0.818 132 L CB 2.137 44.228 42.059 0.054 0.000 1.259 132 L HN 0.693 nan 8.230 nan 0.000 0.418 133 S N 1.872 117.617 115.700 0.075 0.000 2.536 133 S HA 0.867 5.337 4.470 -0.000 0.000 0.287 133 S C -0.753 173.713 174.600 -0.224 0.000 1.101 133 S CA -0.693 57.519 58.200 0.019 0.000 0.950 133 S CB 2.202 65.425 63.200 0.039 0.000 1.056 133 S HN 0.691 nan 8.310 nan 0.000 0.481 134 A N 2.871 125.452 122.820 -0.398 0.000 2.328 134 A HA 0.719 5.039 4.320 -0.000 0.000 0.318 134 A C -0.326 177.300 177.584 0.069 0.000 1.347 134 A CA -0.655 51.126 52.037 -0.427 0.000 0.842 134 A CB 0.338 18.649 19.000 -1.149 0.000 1.148 134 A HN 0.870 nan 8.150 nan 0.000 0.499 135 E N 1.913 122.163 120.200 0.084 0.000 2.336 135 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 135 E C -0.649 176.066 176.600 0.191 0.000 0.906 135 E CA -0.782 55.691 56.400 0.121 0.000 0.781 135 E CB 2.611 32.352 29.700 0.067 0.000 1.261 135 E HN 0.721 nan 8.360 nan 0.000 0.436 136 I N -1.042 119.623 120.570 0.158 0.000 3.002 136 I HA 0.415 4.585 4.170 -0.000 0.000 0.310 136 I C 0.412 176.625 176.117 0.161 0.000 1.087 136 I CA -1.051 60.382 61.300 0.221 0.000 1.017 136 I CB 1.750 39.918 38.000 0.280 0.000 1.226 136 I HN 0.443 nan 8.210 nan 0.000 0.443 137 N N 1.728 120.523 118.700 0.159 0.000 2.415 137 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 137 N C 0.286 175.861 175.510 0.109 0.000 1.042 137 N CA 0.485 53.593 53.050 0.097 0.000 0.902 137 N CB 0.113 38.633 38.487 0.055 0.000 0.986 137 N HN 0.550 nan 8.380 nan 0.000 0.447 138 R N 0.443 121.052 120.500 0.182 0.000 2.644 138 R HA 0.306 4.646 4.340 -0.000 0.000 0.271 138 R C -2.136 174.314 176.300 0.250 0.000 1.687 138 R CA -1.476 54.746 56.100 0.203 0.000 1.655 138 R CB 1.348 31.815 30.300 0.278 0.000 1.285 138 R HN 0.117 nan 8.270 nan 0.000 0.643 139 P HA -0.147 nan 4.420 nan 0.000 0.221 139 P C 0.739 178.047 177.300 0.013 0.000 1.145 139 P CA 1.080 64.226 63.100 0.078 0.000 0.795 139 P CB 0.260 31.980 31.700 0.033 0.000 0.775 140 D N -1.825 118.551 120.400 -0.040 0.000 2.350 140 D HA -0.183 4.456 4.640 -0.000 0.000 0.216 140 D C 0.914 177.051 176.300 -0.272 0.000 0.968 140 D CA 0.872 54.762 54.000 -0.183 0.000 0.894 140 D CB -0.828 39.817 40.800 -0.259 0.000 0.909 140 D HN 0.317 nan 8.370 nan 0.000 0.520 141 Y N 0.255 120.588 120.300 0.055 0.000 2.555 141 Y HA 0.293 4.843 4.550 -0.001 0.000 0.259 141 Y C 1.008 176.893 175.900 -0.026 0.000 1.179 141 Y CA -0.712 57.434 58.100 0.077 0.000 1.230 141 Y CB 0.624 39.268 38.460 0.307 0.000 1.146 141 Y HN -0.184 nan 8.280 nan 0.000 0.526 142 L N 1.451 122.607 121.223 -0.112 0.000 2.426 142 L HA 0.051 4.391 4.340 -0.000 0.000 0.271 142 L C -0.071 176.337 176.870 -0.770 0.000 1.169 142 L CA 0.327 54.878 54.840 -0.482 0.000 0.836 142 L CB 0.518 42.258 42.059 -0.531 0.000 1.112 142 L HN 0.131 nan 8.230 nan 0.000 0.465 143 D N 3.417 123.416 120.400 -0.669 0.000 2.425 143 D HA 0.213 4.852 4.640 -0.000 0.000 0.240 143 D C -0.296 175.782 176.300 -0.369 0.000 1.080 143 D CA -0.309 53.387 54.000 -0.507 0.000 0.836 143 D CB 0.953 41.623 40.800 -0.216 0.000 1.125 143 D HN 0.300 nan 8.370 nan 0.000 0.525 144 F N 1.798 121.726 119.950 -0.037 0.000 2.668 144 F HA 0.256 4.782 4.527 -0.001 0.000 0.301 144 F C 2.057 177.862 175.800 0.009 0.000 1.106 144 F CA -0.711 57.279 58.000 -0.017 0.000 1.289 144 F CB 0.538 39.517 39.000 -0.036 0.000 1.006 144 F HN 0.399 nan 8.300 nan 0.000 0.535 145 A N 0.291 123.178 122.820 0.113 0.000 1.884 145 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 145 A C 1.114 178.760 177.584 0.103 0.000 1.197 145 A CA 1.531 53.622 52.037 0.091 0.000 0.637 145 A CB -0.274 18.767 19.000 0.068 0.000 0.827 145 A HN 0.375 nan 8.150 nan 0.000 0.450 146 E N -0.798 119.470 120.200 0.113 0.000 2.281 146 E HA 0.449 4.799 4.350 -0.000 0.000 0.262 146 E C -0.364 176.314 176.600 0.130 0.000 0.933 146 E CA -0.196 56.266 56.400 0.103 0.000 0.809 146 E CB 1.826 31.576 29.700 0.083 0.000 1.242 146 E HN 0.474 nan 8.360 nan 0.000 0.418 147 S N -0.761 115.007 115.700 0.113 0.000 2.608 147 S HA 0.407 4.876 4.470 -0.000 0.000 0.261 147 S C 1.113 175.807 174.600 0.158 0.000 1.314 147 S CA 0.080 58.359 58.200 0.131 0.000 0.992 147 S CB 0.975 64.235 63.200 0.100 0.000 0.935 147 S HN 0.895 nan 8.310 nan 0.000 0.564 148 G N 0.438 109.359 108.800 0.200 0.000 2.168 148 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.263 148 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.263 148 G C 0.606 175.731 174.900 0.376 0.000 0.977 148 G CA 0.790 46.029 45.100 0.232 0.000 0.659 148 G HN 0.739 nan 8.290 nan 0.000 0.533 149 Q N -1.286 118.719 119.800 0.340 0.000 2.297 149 Q HA 0.355 4.695 4.340 -0.000 0.000 0.203 149 Q C 0.585 176.761 176.000 0.292 0.000 0.931 149 Q CA 1.075 57.059 55.803 0.302 0.000 0.885 149 Q CB 0.946 29.805 28.738 0.203 0.000 0.991 149 Q HN 0.443 nan 8.270 nan 0.000 0.498 150 V N 1.548 121.667 119.914 0.342 0.000 2.525 150 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 150 V C -1.286 175.095 176.094 0.478 0.000 1.034 150 V CA -0.859 61.592 62.300 0.252 0.000 0.863 150 V CB 0.938 32.874 31.823 0.188 0.000 0.999 150 V HN 0.243 nan 8.190 nan 0.000 0.423 151 Y N 3.531 124.076 120.300 0.409 0.000 2.638 151 Y HA 0.863 5.413 4.550 -0.001 0.000 0.335 151 Y C -1.834 174.102 175.900 0.060 0.000 1.155 151 Y CA -1.786 56.478 58.100 0.273 0.000 1.046 151 Y CB 1.686 40.195 38.460 0.081 0.000 1.303 151 Y HN 0.429 nan 8.280 nan 0.000 0.460 152 F N 1.135 120.820 119.950 -0.442 0.000 2.588 152 F HA 0.849 5.376 4.527 -0.001 0.000 0.318 152 F C -0.838 174.578 175.800 -0.640 0.000 1.155 152 F CA -1.285 56.261 58.000 -0.757 0.000 0.967 152 F CB 1.987 39.994 39.000 -1.654 0.000 1.236 152 F HN 0.974 nan 8.300 nan 0.000 0.455 153 G N 6.019 114.266 108.800 -0.921 0.000 2.706 153 G HA2 0.667 4.626 3.960 -0.000 0.000 0.297 153 G HA3 0.667 4.626 3.960 -0.000 0.000 0.297 153 G C -1.971 172.268 174.900 -1.101 0.000 1.403 153 G CA -0.808 43.572 45.100 -1.200 0.000 0.954 153 G HN 0.936 nan 8.290 nan 0.000 0.500 154 I N -0.545 119.694 120.570 -0.550 0.000 2.686 154 I HA 0.881 5.050 4.170 -0.000 0.000 0.295 154 I C -1.593 174.553 176.117 0.049 0.000 1.114 154 I CA -1.343 59.840 61.300 -0.194 0.000 1.038 154 I CB 2.483 40.362 38.000 -0.203 0.000 1.238 154 I HN 0.533 nan 8.210 nan 0.000 0.420 155 I N 4.825 125.503 120.570 0.179 0.000 2.619 155 I HA 0.761 4.931 4.170 -0.000 0.000 0.292 155 I C -0.406 175.677 176.117 -0.056 0.000 1.100 155 I CA -0.590 60.776 61.300 0.111 0.000 1.043 155 I CB 1.988 40.050 38.000 0.103 0.000 1.239 155 I HN 0.888 nan 8.210 nan 0.000 0.420 156 A N 8.229 130.883 122.820 -0.277 0.000 2.410 156 A HA 0.523 4.842 4.320 -0.000 0.000 0.292 156 A C -0.269 177.111 177.584 -0.340 0.000 1.232 156 A CA -0.259 51.362 52.037 -0.694 0.000 0.893 156 A CB -0.310 18.321 19.000 -0.614 0.000 1.131 156 A HN 0.732 nan 8.150 nan 0.000 0.530 157 L N 0.000 121.048 121.223 -0.292 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 157 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502