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 3e2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.634 174.900 -0.443 0.000 0.946 1 G CA 0.000 44.978 45.100 -0.204 0.000 0.502 2 P HA 0.323 nan 4.420 nan 0.000 0.287 2 P C -0.406 176.647 177.300 -0.412 0.000 1.307 2 P CA -0.077 62.819 63.100 -0.340 0.000 0.777 2 P CB 0.921 32.536 31.700 -0.141 0.000 0.883 3 H N 1.099 120.164 119.070 -0.008 0.000 2.497 3 H HA 0.614 5.172 4.556 0.004 0.000 0.331 3 H C 0.722 176.066 175.328 0.028 0.000 1.457 3 H CA -0.329 55.715 56.048 -0.007 0.000 1.459 3 H CB 1.365 31.104 29.762 -0.039 0.000 1.728 3 H HN 0.559 nan 8.280 nan 0.000 0.691 4 S N -0.319 115.488 115.700 0.178 0.000 2.611 4 S HA 0.548 5.021 4.470 0.004 0.000 0.268 4 S C -0.835 173.847 174.600 0.137 0.000 1.156 4 S CA -1.015 57.277 58.200 0.154 0.000 0.817 4 S CB 2.468 65.755 63.200 0.145 0.000 1.122 4 S HN 0.618 nan 8.310 nan 0.000 0.466 5 M N 0.794 120.500 119.600 0.177 0.000 2.550 5 M HA 0.847 5.329 4.480 0.004 0.000 0.292 5 M C -1.774 174.648 176.300 0.204 0.000 1.221 5 M CA -0.285 55.117 55.300 0.169 0.000 0.873 5 M CB 2.081 34.843 32.600 0.270 0.000 1.727 5 M HN 0.886 nan 8.290 nan 0.000 0.459 6 R N 1.810 122.389 120.500 0.132 0.000 2.594 6 R HA 0.576 4.918 4.340 0.004 0.000 0.265 6 R C -2.494 173.783 176.300 -0.040 0.000 1.070 6 R CA -0.480 55.684 56.100 0.107 0.000 0.909 6 R CB 1.511 31.914 30.300 0.172 0.000 1.243 6 R HN 0.703 nan 8.270 nan 0.000 0.455 7 Y N 2.306 122.469 120.300 -0.229 0.000 2.462 7 Y HA 0.501 5.053 4.550 0.004 0.000 0.346 7 Y C -0.887 174.805 175.900 -0.346 0.000 0.976 7 Y CA -0.468 57.474 58.100 -0.264 0.000 1.044 7 Y CB 2.150 40.229 38.460 -0.634 0.000 1.230 7 Y HN 0.478 nan 8.280 nan 0.000 0.455 8 Y N 1.380 121.711 120.300 0.052 0.000 2.426 8 Y HA 0.331 4.883 4.550 0.004 0.000 0.325 8 Y C -0.474 175.466 175.900 0.067 0.000 0.989 8 Y CA -0.939 57.201 58.100 0.067 0.000 1.284 8 Y CB 1.267 39.793 38.460 0.110 0.000 1.104 8 Y HN 0.489 nan 8.280 nan 0.000 0.481 9 E N 2.606 122.939 120.200 0.221 0.000 2.115 9 E HA 0.325 4.677 4.350 0.004 0.000 0.282 9 E C -0.457 176.203 176.600 0.099 0.000 0.987 9 E CA -0.544 55.986 56.400 0.216 0.000 0.797 9 E CB 1.128 31.181 29.700 0.588 0.000 1.086 9 E HN 0.533 nan 8.360 nan 0.000 0.397 10 T N -0.264 114.233 114.554 -0.095 0.000 2.824 10 T HA 0.748 5.100 4.350 0.004 0.000 0.282 10 T C -0.433 174.146 174.700 -0.202 0.000 0.993 10 T CA -0.870 61.172 62.100 -0.096 0.000 0.967 10 T CB 1.728 70.597 68.868 0.002 0.000 0.960 10 T HN 0.368 nan 8.240 nan 0.000 0.441 11 A N 2.306 125.008 122.820 -0.195 0.000 2.384 11 A HA 0.892 5.215 4.320 0.004 0.000 0.312 11 A C -0.152 177.466 177.584 0.056 0.000 1.113 11 A CA -1.011 50.976 52.037 -0.083 0.000 0.779 11 A CB 1.562 20.494 19.000 -0.114 0.000 1.307 11 A HN 0.918 nan 8.150 nan 0.000 0.436 12 T N 1.735 116.338 114.554 0.081 0.000 3.262 12 T HA 0.399 4.752 4.350 0.004 0.000 0.336 12 T C -0.071 174.682 174.700 0.089 0.000 0.911 12 T CA -0.150 61.999 62.100 0.082 0.000 1.154 12 T CB 0.319 69.214 68.868 0.045 0.000 1.007 12 T HN 1.046 nan 8.240 nan 0.000 0.488 13 S N 3.239 119.012 115.700 0.122 0.000 2.608 13 S HA 0.860 5.333 4.470 0.004 0.000 0.261 13 S C 0.208 174.851 174.600 0.073 0.000 1.314 13 S CA -0.735 57.531 58.200 0.110 0.000 0.992 13 S CB 1.263 64.553 63.200 0.150 0.000 0.935 13 S HN 0.897 nan 8.310 nan 0.000 0.564 14 R N -0.067 120.468 120.500 0.058 0.000 2.944 14 R HA 0.366 4.708 4.340 0.004 0.000 0.270 14 R C -1.708 174.608 176.300 0.027 0.000 0.989 14 R CA -0.902 55.215 56.100 0.028 0.000 0.853 14 R CB 0.238 30.546 30.300 0.013 0.000 1.430 14 R HN 0.694 nan 8.270 nan 0.000 0.450 15 R N -0.064 120.443 120.500 0.012 0.000 2.390 15 R HA 0.474 4.816 4.340 0.004 0.000 0.291 15 R C 0.933 177.240 176.300 0.012 0.000 1.070 15 R CA 1.333 57.440 56.100 0.012 0.000 1.014 15 R CB 0.619 30.921 30.300 0.004 0.000 1.007 15 R HN 0.939 nan 8.270 nan 0.000 0.466 16 G N 2.394 111.202 108.800 0.013 0.000 4.163 16 G HA2 -0.332 3.630 3.960 0.004 0.000 0.300 16 G HA3 -0.332 3.630 3.960 0.004 0.000 0.300 16 G C -0.351 174.558 174.900 0.015 0.000 1.488 16 G CA -0.181 44.926 45.100 0.011 0.000 1.052 16 G HN 0.437 nan 8.290 nan 0.000 0.687 17 L N 3.447 124.678 121.223 0.015 0.000 2.838 17 L HA 0.384 4.726 4.340 0.004 0.000 0.287 17 L C 2.156 179.042 176.870 0.027 0.000 1.124 17 L CA 1.192 56.043 54.840 0.019 0.000 1.091 17 L CB -0.532 41.538 42.059 0.018 0.000 1.448 17 L HN 0.696 nan 8.230 nan 0.000 0.455 18 G N 1.986 110.802 108.800 0.025 0.000 2.545 18 G HA2 -0.172 3.790 3.960 0.004 0.000 0.217 18 G HA3 -0.172 3.790 3.960 0.004 0.000 0.217 18 G C 0.658 175.581 174.900 0.040 0.000 1.218 18 G CA 0.055 45.173 45.100 0.030 0.000 0.787 18 G HN 0.564 nan 8.290 nan 0.000 0.571 19 E N 2.129 122.353 120.200 0.040 0.000 2.415 19 E HA 0.164 4.516 4.350 0.004 0.000 0.260 19 E C -1.919 174.720 176.600 0.066 0.000 1.016 19 E CA -1.393 55.039 56.400 0.052 0.000 0.924 19 E CB 0.555 30.285 29.700 0.051 0.000 0.961 19 E HN 0.179 nan 8.360 nan 0.000 0.459 20 P HA -0.024 nan 4.420 nan 0.000 0.271 20 P C 0.062 177.426 177.300 0.107 0.000 1.238 20 P CA -0.038 63.122 63.100 0.100 0.000 0.794 20 P CB 0.522 32.299 31.700 0.129 0.000 0.959 21 R N 2.260 122.817 120.500 0.096 0.000 2.296 21 R HA 0.193 4.535 4.340 0.004 0.000 0.327 21 R C -0.998 175.380 176.300 0.131 0.000 1.137 21 R CA -0.422 55.731 56.100 0.088 0.000 1.020 21 R CB -0.958 29.369 30.300 0.045 0.000 1.110 21 R HN 0.591 nan 8.270 nan 0.000 0.499 22 Y N 2.438 122.751 120.300 0.021 0.000 2.335 22 Y HA 0.108 4.660 4.550 0.004 0.000 0.331 22 Y C -0.329 175.605 175.900 0.058 0.000 1.094 22 Y CA 0.239 58.354 58.100 0.025 0.000 1.253 22 Y CB 1.115 39.660 38.460 0.142 0.000 1.203 22 Y HN 0.356 nan 8.280 nan 0.000 0.508 23 T N 4.570 118.887 114.554 -0.395 0.000 3.038 23 T HA 0.098 4.450 4.350 0.004 0.000 0.344 23 T C -0.870 173.584 174.700 -0.410 0.000 1.054 23 T CA -0.637 61.275 62.100 -0.313 0.000 1.092 23 T CB 0.778 69.566 68.868 -0.132 0.000 1.031 23 T HN 0.468 nan 8.240 nan 0.000 0.482 24 S N 2.690 118.127 115.700 -0.439 0.000 2.423 24 S HA 0.618 5.090 4.470 0.004 0.000 0.317 24 S C -0.263 174.382 174.600 0.074 0.000 1.065 24 S CA -0.524 57.563 58.200 -0.188 0.000 1.111 24 S CB 0.533 63.599 63.200 -0.223 0.000 0.968 24 S HN 0.604 nan 8.310 nan 0.000 0.474 25 V N 5.109 125.055 119.914 0.054 0.000 2.540 25 V HA 0.940 5.062 4.120 0.004 0.000 0.302 25 V C 0.092 176.080 176.094 -0.177 0.000 1.035 25 V CA -0.189 62.065 62.300 -0.077 0.000 0.873 25 V CB 1.501 33.223 31.823 -0.170 0.000 0.992 25 V HN 0.847 nan 8.190 nan 0.000 0.428 26 G N 5.135 113.699 108.800 -0.394 0.000 2.495 26 G HA2 0.681 4.643 3.960 0.004 0.000 0.318 26 G HA3 0.681 4.643 3.960 0.004 0.000 0.318 26 G C -1.970 172.742 174.900 -0.313 0.000 1.257 26 G CA -0.505 44.276 45.100 -0.533 0.000 0.962 26 G HN 0.678 nan 8.290 nan 0.000 0.483 27 Y N 0.652 121.009 120.300 0.095 0.000 2.376 27 Y HA 0.509 5.062 4.550 0.004 0.000 0.340 27 Y C 0.063 175.874 175.900 -0.149 0.000 0.965 27 Y CA -0.939 57.219 58.100 0.096 0.000 1.078 27 Y CB 2.597 41.092 38.460 0.058 0.000 1.193 27 Y HN 0.326 nan 8.280 nan 0.000 0.452 28 V N 3.960 123.744 119.914 -0.216 0.000 2.427 28 V HA 0.259 4.381 4.120 0.004 0.000 0.286 28 V C 0.026 176.089 176.094 -0.051 0.000 1.034 28 V CA -0.335 61.774 62.300 -0.318 0.000 0.893 28 V CB 1.220 32.705 31.823 -0.565 0.000 0.982 28 V HN 0.989 nan 8.190 nan 0.000 0.452 29 D N 3.006 123.408 120.400 0.003 0.000 4.543 29 D HA -0.225 4.417 4.640 0.004 0.000 0.195 29 D C 0.704 177.032 176.300 0.047 0.000 0.625 29 D CA 2.197 56.225 54.000 0.047 0.000 1.383 29 D CB -0.449 40.372 40.800 0.035 0.000 0.867 29 D HN 0.785 nan 8.370 nan 0.000 0.458 30 D N -0.100 120.330 120.400 0.050 0.000 2.848 30 D HA 0.153 4.795 4.640 0.004 0.000 0.303 30 D C -0.942 175.398 176.300 0.067 0.000 1.665 30 D CA -0.191 53.816 54.000 0.012 0.000 0.807 30 D CB 0.491 41.274 40.800 -0.029 0.000 1.288 30 D HN 0.075 nan 8.370 nan 0.000 0.441 31 K N 0.844 121.346 120.400 0.171 0.000 2.259 31 K HA 0.392 4.714 4.320 0.004 0.000 0.252 31 K C -0.475 176.357 176.600 0.388 0.000 0.936 31 K CA -0.495 55.934 56.287 0.237 0.000 0.810 31 K CB 1.699 34.318 32.500 0.197 0.000 1.143 31 K HN -0.214 nan 8.250 nan 0.000 0.427 32 E N 3.100 123.521 120.200 0.369 0.000 2.290 32 E HA 0.139 4.491 4.350 0.004 0.000 0.277 32 E C -0.541 176.159 176.600 0.167 0.000 1.035 32 E CA -0.136 56.372 56.400 0.180 0.000 0.873 32 E CB 0.269 30.010 29.700 0.069 0.000 1.029 32 E HN 0.587 nan 8.360 nan 0.000 0.419 33 F N 3.388 123.216 119.950 -0.203 0.000 2.825 33 F HA 0.421 4.950 4.527 0.004 0.000 0.322 33 F C -1.050 174.630 175.800 -0.200 0.000 1.127 33 F CA -0.699 57.145 58.000 -0.259 0.000 1.164 33 F CB 0.343 39.142 39.000 -0.336 0.000 1.101 33 F HN 0.143 nan 8.300 nan 0.000 0.529 34 V N 1.471 121.056 119.914 -0.548 0.000 2.915 34 V HA 0.540 4.663 4.120 0.004 0.000 0.282 34 V C -1.547 174.467 176.094 -0.133 0.000 1.445 34 V CA -0.620 61.437 62.300 -0.405 0.000 0.953 34 V CB 2.064 33.442 31.823 -0.743 0.000 1.140 34 V HN 0.353 nan 8.190 nan 0.000 0.440 35 R N 4.454 124.995 120.500 0.069 0.000 2.867 35 R HA 0.729 5.072 4.340 0.004 0.000 0.268 35 R C -1.925 174.521 176.300 0.243 0.000 1.014 35 R CA -0.712 55.450 56.100 0.104 0.000 0.946 35 R CB 2.735 33.022 30.300 -0.021 0.000 1.208 35 R HN 0.649 nan 8.270 nan 0.000 0.477 36 F N 1.315 121.209 119.950 -0.095 0.000 3.287 36 F HA 0.242 4.771 4.527 0.003 0.000 0.379 36 F C -1.553 174.108 175.800 -0.232 0.000 1.268 36 F CA -0.630 57.221 58.000 -0.248 0.000 1.220 36 F CB 1.117 39.729 39.000 -0.648 0.000 1.687 36 F HN 0.337 nan 8.300 nan 0.000 0.648 37 D N 3.250 123.398 120.400 -0.420 0.000 2.317 37 D HA 0.130 4.772 4.640 0.004 0.000 0.234 37 D C 1.078 177.160 176.300 -0.364 0.000 1.112 37 D CA 0.246 54.074 54.000 -0.288 0.000 0.840 37 D CB 2.010 42.696 40.800 -0.191 0.000 1.078 37 D HN 0.574 nan 8.370 nan 0.000 0.486 38 S N 1.661 117.272 115.700 -0.147 0.000 2.507 38 S HA -0.146 4.326 4.470 0.004 0.000 0.235 38 S C 0.903 175.460 174.600 -0.071 0.000 0.988 38 S CA 0.726 58.897 58.200 -0.048 0.000 0.944 38 S CB 0.170 63.477 63.200 0.178 0.000 0.762 38 S HN 0.254 nan 8.310 nan 0.000 0.526 39 D N 1.910 122.257 120.400 -0.088 0.000 2.348 39 D HA 0.402 5.044 4.640 0.004 0.000 0.211 39 D C 1.004 177.248 176.300 -0.093 0.000 0.998 39 D CA 0.546 54.505 54.000 -0.068 0.000 0.873 39 D CB -0.049 40.719 40.800 -0.052 0.000 0.925 39 D HN 0.608 nan 8.370 nan 0.000 0.524 40 A N 1.438 124.170 122.820 -0.147 0.000 2.429 40 A HA 0.064 4.386 4.320 0.004 0.000 0.242 40 A C 1.595 179.112 177.584 -0.111 0.000 1.088 40 A CA -0.057 51.894 52.037 -0.145 0.000 0.784 40 A CB 0.348 19.221 19.000 -0.211 0.000 1.038 40 A HN 0.105 nan 8.150 nan 0.000 0.501 41 E N 0.687 120.834 120.200 -0.089 0.000 2.204 41 E HA -0.145 4.207 4.350 0.004 0.000 0.194 41 E C 0.231 176.792 176.600 -0.064 0.000 0.989 41 E CA 1.588 57.950 56.400 -0.064 0.000 0.824 41 E CB -0.241 29.427 29.700 -0.052 0.000 0.756 41 E HN 0.674 nan 8.360 nan 0.000 0.477 42 N N 0.796 119.443 118.700 -0.088 0.000 2.685 42 N HA 0.236 4.978 4.740 0.004 0.000 0.252 42 N C -2.847 172.581 175.510 -0.136 0.000 1.261 42 N CA -1.598 51.404 53.050 -0.079 0.000 0.768 42 N CB 1.251 39.706 38.487 -0.053 0.000 1.304 42 N HN -0.193 nan 8.380 nan 0.000 0.536 43 P HA -0.028 nan 4.420 nan 0.000 0.261 43 P C -1.134 176.014 177.300 -0.254 0.000 1.173 43 P CA 0.603 63.453 63.100 -0.417 0.000 0.760 43 P CB 0.373 31.898 31.700 -0.292 0.000 0.783 44 R N 1.193 121.449 120.500 -0.407 0.000 3.329 44 R HA 0.266 4.608 4.340 0.004 0.000 0.251 44 R C -1.646 174.811 176.300 0.262 0.000 1.023 44 R CA -0.933 55.258 56.100 0.151 0.000 1.009 44 R CB -0.224 30.141 30.300 0.108 0.000 1.250 44 R HN 0.079 nan 8.270 nan 0.000 0.518 45 Y N 1.869 122.507 120.300 0.563 0.000 2.544 45 Y HA 0.197 4.749 4.550 0.004 0.000 0.330 45 Y C 0.216 176.280 175.900 0.274 0.000 1.136 45 Y CA 0.573 58.959 58.100 0.477 0.000 1.417 45 Y CB 0.898 39.658 38.460 0.500 0.000 1.229 45 Y HN 0.489 nan 8.280 nan 0.000 0.532 46 E N 5.874 126.225 120.200 0.250 0.000 2.288 46 E HA 0.361 4.713 4.350 0.004 0.000 0.268 46 E C -2.734 173.778 176.600 -0.147 0.000 0.885 46 E CA -2.534 53.767 56.400 -0.166 0.000 0.767 46 E CB 1.934 31.530 29.700 -0.174 0.000 1.220 46 E HN 0.282 nan 8.360 nan 0.000 0.427 47 P HA 0.016 nan 4.420 nan 0.000 0.275 47 P C -0.443 176.755 177.300 -0.169 0.000 1.227 47 P CA -0.120 62.886 63.100 -0.157 0.000 0.781 47 P CB 0.929 32.520 31.700 -0.181 0.000 0.906 48 Q N 0.787 120.489 119.800 -0.163 0.000 2.159 48 Q HA 0.260 4.602 4.340 0.004 0.000 0.217 48 Q C 0.257 176.170 176.000 -0.146 0.000 0.818 48 Q CA -0.096 55.628 55.803 -0.132 0.000 1.008 48 Q CB 0.662 29.337 28.738 -0.105 0.000 1.148 48 Q HN 0.422 nan 8.270 nan 0.000 0.491 49 V N -3.314 116.458 119.914 -0.237 0.000 3.120 49 V HA 0.407 4.530 4.120 0.004 0.000 0.303 49 V C -2.221 173.680 176.094 -0.322 0.000 1.238 49 V CA -1.685 60.431 62.300 -0.306 0.000 1.008 49 V CB 1.977 33.476 31.823 -0.540 0.000 1.064 49 V HN -0.245 nan 8.190 nan 0.000 0.434 50 P HA -0.128 nan 4.420 nan 0.000 0.214 50 P C 1.539 178.828 177.300 -0.018 0.000 1.163 50 P CA 2.186 65.249 63.100 -0.061 0.000 0.883 50 P CB -0.120 31.603 31.700 0.039 0.000 0.788 51 W N -1.185 120.163 121.300 0.080 0.000 2.747 51 W HA 0.039 4.701 4.660 0.003 0.000 0.244 51 W C 1.003 177.603 176.519 0.135 0.000 1.270 51 W CA 0.034 57.433 57.345 0.090 0.000 1.333 51 W CB -1.441 28.062 29.460 0.071 0.000 1.139 51 W HN -0.086 nan 8.180 nan 0.000 0.662 52 M N 0.816 120.337 119.600 -0.131 0.000 2.441 52 M HA 0.013 4.495 4.480 0.004 0.000 0.244 52 M C 1.568 178.002 176.300 0.223 0.000 1.122 52 M CA 0.779 56.086 55.300 0.012 0.000 1.041 52 M CB -0.328 32.200 32.600 -0.119 0.000 1.438 52 M HN -0.045 nan 8.290 nan 0.000 0.484 53 E N 1.641 121.919 120.200 0.130 0.000 2.031 53 E HA -0.164 4.188 4.350 0.004 0.000 0.193 53 E C 0.767 177.486 176.600 0.198 0.000 0.994 53 E CA 1.060 57.539 56.400 0.132 0.000 0.800 53 E CB -0.164 29.577 29.700 0.068 0.000 0.752 53 E HN 0.556 nan 8.360 nan 0.000 0.447 54 Q N 1.359 121.264 119.800 0.175 0.000 2.828 54 Q HA 0.022 4.365 4.340 0.004 0.000 0.234 54 Q C -0.814 175.272 176.000 0.143 0.000 1.348 54 Q CA 0.478 56.374 55.803 0.155 0.000 0.878 54 Q CB -0.099 28.724 28.738 0.143 0.000 1.721 54 Q HN -0.028 nan 8.270 nan 0.000 0.550 55 E N 1.591 121.900 120.200 0.183 0.000 2.334 55 E HA 0.226 4.578 4.350 0.004 0.000 0.280 55 E C -0.430 176.307 176.600 0.228 0.000 0.899 55 E CA -0.534 55.909 56.400 0.072 0.000 0.813 55 E CB 1.660 31.166 29.700 -0.322 0.000 1.318 55 E HN 0.618 nan 8.360 nan 0.000 0.399 56 G N 3.130 112.041 108.800 0.185 0.000 2.391 56 G HA2 0.091 4.053 3.960 0.004 0.000 0.234 56 G HA3 0.091 4.053 3.960 0.004 0.000 0.234 56 G C -1.505 173.594 174.900 0.331 0.000 1.284 56 G CA -0.676 44.560 45.100 0.227 0.000 0.873 56 G HN 0.231 nan 8.290 nan 0.000 0.549 57 P HA -0.155 nan 4.420 nan 0.000 0.219 57 P C 1.718 179.217 177.300 0.331 0.000 1.144 57 P CA 0.862 64.195 63.100 0.389 0.000 0.806 57 P CB 0.357 32.200 31.700 0.238 0.000 0.771 58 E N -1.358 118.989 120.200 0.245 0.000 2.038 58 E HA -0.222 4.131 4.350 0.004 0.000 0.195 58 E C 1.856 178.566 176.600 0.184 0.000 1.000 58 E CA 1.337 57.847 56.400 0.184 0.000 0.803 58 E CB -0.978 28.812 29.700 0.151 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.448 59 Y N -0.057 120.264 120.300 0.034 0.000 1.993 59 Y HA -0.305 4.247 4.550 0.003 0.000 0.267 59 Y C 2.231 178.057 175.900 -0.123 0.000 1.155 59 Y CA 2.659 60.687 58.100 -0.121 0.000 1.105 59 Y CB -0.916 37.344 38.460 -0.334 0.000 0.960 59 Y HN 0.073 nan 8.280 nan 0.000 0.486 60 W N 0.966 122.572 121.300 0.510 0.000 2.424 60 W HA -0.166 4.496 4.660 0.003 0.000 0.264 60 W C 2.338 178.973 176.519 0.193 0.000 1.229 60 W CA 0.879 58.440 57.345 0.360 0.000 1.208 60 W CB -0.201 29.444 29.460 0.307 0.000 1.127 60 W HN 0.201 nan 8.180 nan 0.000 0.588 61 E N 0.792 121.179 120.200 0.312 0.000 2.004 61 E HA -0.175 4.177 4.350 0.004 0.000 0.192 61 E C 2.257 178.929 176.600 0.120 0.000 0.987 61 E CA 1.658 58.179 56.400 0.203 0.000 0.822 61 E CB -0.579 29.215 29.700 0.157 0.000 0.779 61 E HN 0.427 nan 8.360 nan 0.000 0.458 62 R N 1.074 121.597 120.500 0.038 0.000 2.148 62 R HA 0.013 4.355 4.340 0.004 0.000 0.227 62 R C 2.499 178.771 176.300 -0.046 0.000 1.103 62 R CA 1.141 57.233 56.100 -0.014 0.000 0.983 62 R CB -0.834 29.433 30.300 -0.056 0.000 0.874 62 R HN 0.202 nan 8.270 nan 0.000 0.451 63 I N 1.664 122.167 120.570 -0.112 0.000 2.248 63 I HA -0.262 3.911 4.170 0.004 0.000 0.248 63 I C 1.167 177.405 176.117 0.202 0.000 1.107 63 I CA 1.851 63.071 61.300 -0.132 0.000 1.373 63 I CB -0.138 37.645 38.000 -0.363 0.000 1.055 63 I HN 0.272 nan 8.210 nan 0.000 0.418 64 T N 0.389 115.103 114.554 0.267 0.000 2.821 64 T HA -0.190 4.162 4.350 0.004 0.000 0.267 64 T C 1.748 176.490 174.700 0.070 0.000 1.046 64 T CA 1.321 63.565 62.100 0.241 0.000 1.139 64 T CB -0.166 68.889 68.868 0.312 0.000 0.871 64 T HN 0.454 nan 8.240 nan 0.000 0.454 65 Q N 0.513 120.354 119.800 0.068 0.000 2.096 65 Q HA -0.095 4.247 4.340 0.004 0.000 0.204 65 Q C 2.537 178.527 176.000 -0.017 0.000 0.982 65 Q CA 1.346 57.166 55.803 0.028 0.000 0.850 65 Q CB -0.540 28.211 28.738 0.021 0.000 0.901 65 Q HN 0.388 nan 8.270 nan 0.000 0.422 66 V N 0.951 120.850 119.914 -0.025 0.000 2.282 66 V HA -0.363 3.759 4.120 0.004 0.000 0.249 66 V C 2.234 178.295 176.094 -0.055 0.000 1.057 66 V CA 1.936 64.209 62.300 -0.045 0.000 1.032 66 V CB -1.453 30.340 31.823 -0.049 0.000 0.645 66 V HN 0.454 nan 8.190 nan 0.000 0.447 67 A N 0.059 122.805 122.820 -0.123 0.000 1.841 67 A HA -0.231 4.091 4.320 0.004 0.000 0.216 67 A C 2.275 179.706 177.584 -0.255 0.000 1.199 67 A CA 2.052 53.878 52.037 -0.352 0.000 0.621 67 A CB -0.618 17.525 19.000 -1.427 0.000 0.835 67 A HN 0.426 nan 8.150 nan 0.000 0.445 68 K N -0.545 119.759 120.400 -0.159 0.000 2.189 68 K HA -0.194 4.128 4.320 0.004 0.000 0.207 68 K C 1.992 178.573 176.600 -0.031 0.000 1.046 68 K CA 1.461 57.750 56.287 0.004 0.000 0.928 68 K CB -0.973 31.565 32.500 0.064 0.000 0.720 68 K HN 0.551 nan 8.250 nan 0.000 0.458 69 G N 1.120 109.893 108.800 -0.045 0.000 2.394 69 G HA2 -0.222 3.741 3.960 0.004 0.000 0.214 69 G HA3 -0.222 3.741 3.960 0.004 0.000 0.214 69 G C 1.431 176.322 174.900 -0.016 0.000 1.176 69 G CA 0.168 45.254 45.100 -0.024 0.000 0.786 69 G HN 0.221 nan 8.290 nan 0.000 0.533 70 Q N 0.710 120.480 119.800 -0.051 0.000 2.135 70 Q HA -0.091 4.251 4.340 0.004 0.000 0.204 70 Q C 2.293 178.280 176.000 -0.022 0.000 0.981 70 Q CA 1.221 57.025 55.803 0.003 0.000 0.856 70 Q CB -0.505 28.311 28.738 0.129 0.000 0.902 70 Q HN 0.650 nan 8.270 nan 0.000 0.425 71 E N 0.370 120.356 120.200 -0.356 0.000 2.048 71 E HA -0.234 4.118 4.350 0.004 0.000 0.202 71 E C 2.062 178.672 176.600 0.017 0.000 1.021 71 E CA 1.213 57.440 56.400 -0.287 0.000 0.825 71 E CB 0.035 29.645 29.700 -0.151 0.000 0.756 71 E HN 0.277 nan 8.360 nan 0.000 0.454 72 Q N -0.103 119.710 119.800 0.022 0.000 2.135 72 Q HA -0.203 4.140 4.340 0.004 0.000 0.204 72 Q C 1.755 177.784 176.000 0.049 0.000 0.981 72 Q CA 1.141 56.967 55.803 0.037 0.000 0.856 72 Q CB -0.579 28.175 28.738 0.027 0.000 0.902 72 Q HN 0.577 nan 8.270 nan 0.000 0.425 73 W N 0.421 121.665 121.300 -0.092 0.000 2.354 73 W HA -0.236 4.426 4.660 0.004 0.000 0.315 73 W C 1.504 177.937 176.519 -0.143 0.000 1.206 73 W CA 1.081 58.330 57.345 -0.160 0.000 1.290 73 W CB -0.864 28.433 29.460 -0.271 0.000 1.152 73 W HN 0.090 nan 8.180 nan 0.000 0.489 74 F N 1.311 121.314 119.950 0.089 0.000 2.102 74 F HA -0.165 4.364 4.527 0.004 0.000 0.298 74 F C 2.871 178.616 175.800 -0.092 0.000 1.105 74 F CA 2.347 60.365 58.000 0.030 0.000 1.239 74 F CB -1.186 37.942 39.000 0.214 0.000 0.991 74 F HN -0.170 nan 8.300 nan 0.000 0.474 75 R N 0.609 121.182 120.500 0.121 0.000 2.152 75 R HA -0.111 4.231 4.340 0.004 0.000 0.232 75 R C 1.923 178.186 176.300 -0.062 0.000 1.117 75 R CA 1.205 57.332 56.100 0.044 0.000 0.981 75 R CB -0.592 29.733 30.300 0.042 0.000 0.870 75 R HN 0.243 nan 8.270 nan 0.000 0.451 76 V N 0.955 120.770 119.914 -0.165 0.000 2.446 76 V HA -0.121 4.001 4.120 0.004 0.000 0.244 76 V C 1.494 177.366 176.094 -0.369 0.000 1.039 76 V CA 1.744 63.895 62.300 -0.248 0.000 1.045 76 V CB -0.412 31.253 31.823 -0.264 0.000 0.681 76 V HN 0.347 nan 8.190 nan 0.000 0.459 77 N N 0.042 118.392 118.700 -0.584 0.000 2.300 77 N HA 0.016 4.759 4.740 0.004 0.000 0.179 77 N C 1.665 176.967 175.510 -0.347 0.000 1.016 77 N CA 0.569 53.242 53.050 -0.627 0.000 0.876 77 N CB -0.189 37.640 38.487 -1.097 0.000 0.979 77 N HN 0.292 nan 8.380 nan 0.000 0.432 78 L N 0.494 121.614 121.223 -0.172 0.000 2.261 78 L HA -0.133 4.210 4.340 0.004 0.000 0.216 78 L C 2.440 179.269 176.870 -0.068 0.000 1.114 78 L CA 0.939 55.776 54.840 -0.005 0.000 0.777 78 L CB -0.052 42.094 42.059 0.144 0.000 0.910 78 L HN 0.224 nan 8.230 nan 0.000 0.440 79 R N -1.017 119.402 120.500 -0.135 0.000 2.052 79 R HA -0.151 4.191 4.340 0.004 0.000 0.226 79 R C 2.375 178.543 176.300 -0.219 0.000 1.145 79 R CA 1.766 57.784 56.100 -0.138 0.000 0.952 79 R CB -0.485 29.733 30.300 -0.137 0.000 0.847 79 R HN 0.229 nan 8.270 nan 0.000 0.431 80 T N 0.596 114.966 114.554 -0.307 0.000 2.803 80 T HA -0.120 4.233 4.350 0.004 0.000 0.269 80 T C 1.894 176.290 174.700 -0.507 0.000 1.052 80 T CA 1.209 63.045 62.100 -0.441 0.000 1.136 80 T CB -0.131 68.433 68.868 -0.507 0.000 0.864 80 T HN 0.203 nan 8.240 nan 0.000 0.467 81 L N -0.071 120.922 121.223 -0.382 0.000 2.156 81 L HA 0.156 4.498 4.340 0.004 0.000 0.208 81 L C 2.546 179.236 176.870 -0.300 0.000 1.095 81 L CA 0.830 55.439 54.840 -0.384 0.000 0.770 81 L CB -0.300 41.322 42.059 -0.727 0.000 0.914 81 L HN 0.328 nan 8.230 nan 0.000 0.439 82 L N -0.871 120.217 121.223 -0.225 0.000 2.465 82 L HA -0.043 4.300 4.340 0.004 0.000 0.224 82 L C 2.007 178.832 176.870 -0.075 0.000 1.145 82 L CA 0.778 55.551 54.840 -0.111 0.000 0.834 82 L CB -0.115 41.893 42.059 -0.086 0.000 0.944 82 L HN 0.209 nan 8.230 nan 0.000 0.451 83 G N -1.881 106.817 108.800 -0.170 0.000 2.556 83 G HA2 -0.198 3.764 3.960 0.004 0.000 0.209 83 G HA3 -0.198 3.764 3.960 0.004 0.000 0.209 83 G C 1.043 175.850 174.900 -0.155 0.000 1.159 83 G CA 0.021 45.013 45.100 -0.180 0.000 0.828 83 G HN 0.218 nan 8.290 nan 0.000 0.553 84 Y N 0.352 120.484 120.300 -0.280 0.000 2.241 84 Y HA -0.127 4.426 4.550 0.004 0.000 0.286 84 Y C 2.055 177.725 175.900 -0.383 0.000 1.166 84 Y CA 0.955 58.811 58.100 -0.408 0.000 1.203 84 Y CB -0.320 37.742 38.460 -0.662 0.000 0.977 84 Y HN 0.295 nan 8.280 nan 0.000 0.529 85 Y N -0.885 119.479 120.300 0.108 0.000 2.458 85 Y HA 0.172 4.724 4.550 0.004 0.000 0.256 85 Y C 0.635 176.574 175.900 0.064 0.000 1.159 85 Y CA -0.624 57.532 58.100 0.092 0.000 1.261 85 Y CB -0.438 38.102 38.460 0.134 0.000 1.119 85 Y HN 0.066 nan 8.280 nan 0.000 0.524 86 N N 1.762 120.548 118.700 0.143 0.000 2.740 86 N HA -0.175 4.567 4.740 0.004 0.000 0.248 86 N C -0.523 175.051 175.510 0.107 0.000 1.062 86 N CA 0.853 53.960 53.050 0.095 0.000 0.704 86 N CB -0.917 37.622 38.487 0.087 0.000 0.968 86 N HN 0.568 nan 8.380 nan 0.000 0.547 87 Q N -0.822 119.048 119.800 0.118 0.000 2.169 87 Q HA 0.535 4.877 4.340 0.004 0.000 0.234 87 Q C 0.531 176.604 176.000 0.121 0.000 0.980 87 Q CA -0.677 55.210 55.803 0.140 0.000 0.941 87 Q CB 0.711 29.571 28.738 0.202 0.000 1.199 87 Q HN 0.277 nan 8.270 nan 0.000 0.496 88 S N -0.947 114.840 115.700 0.146 0.000 2.576 88 S HA 0.351 4.823 4.470 0.004 0.000 0.276 88 S C 0.861 175.539 174.600 0.130 0.000 1.339 88 S CA -0.168 58.098 58.200 0.111 0.000 1.039 88 S CB 1.159 64.414 63.200 0.091 0.000 0.902 88 S HN 0.745 nan 8.310 nan 0.000 0.516 89 A N 2.764 125.633 122.820 0.083 0.000 2.015 89 A HA 0.202 4.525 4.320 0.004 0.000 0.219 89 A C 2.060 179.694 177.584 0.083 0.000 1.163 89 A CA 1.261 53.344 52.037 0.076 0.000 0.646 89 A CB -1.441 17.584 19.000 0.041 0.000 0.806 89 A HN 1.073 nan 8.150 nan 0.000 0.448 90 G N -0.033 108.808 108.800 0.068 0.000 2.396 90 G HA2 0.275 4.237 3.960 0.004 0.000 0.214 90 G HA3 0.275 4.237 3.960 0.004 0.000 0.214 90 G C 1.005 175.930 174.900 0.042 0.000 1.166 90 G CA 0.551 45.680 45.100 0.048 0.000 0.793 90 G HN 0.816 nan 8.290 nan 0.000 0.533 91 G N -0.068 108.764 108.800 0.053 0.000 2.368 91 G HA2 0.319 4.281 3.960 0.004 0.000 0.233 91 G HA3 0.319 4.281 3.960 0.004 0.000 0.233 91 G C 0.124 174.946 174.900 -0.129 0.000 1.267 91 G CA 0.587 45.664 45.100 -0.039 0.000 0.873 91 G HN 0.278 nan 8.290 nan 0.000 0.539 92 T N 1.614 116.011 114.554 -0.263 0.000 2.889 92 T HA 0.492 4.844 4.350 0.004 0.000 0.291 92 T C -0.185 174.202 174.700 -0.522 0.000 0.995 92 T CA -0.490 61.477 62.100 -0.222 0.000 1.092 92 T CB 0.248 69.043 68.868 -0.121 0.000 0.954 92 T HN 0.585 nan 8.240 nan 0.000 0.506 93 H N 1.657 120.742 119.070 0.025 0.000 2.960 93 H HA 0.498 5.056 4.556 0.004 0.000 0.338 93 H C -0.814 174.520 175.328 0.010 0.000 1.261 93 H CA -0.698 55.337 56.048 -0.022 0.000 1.136 93 H CB 2.119 31.915 29.762 0.056 0.000 1.875 93 H HN 0.532 nan 8.280 nan 0.000 0.550 94 T N 2.106 116.714 114.554 0.091 0.000 2.991 94 T HA 0.266 4.618 4.350 0.004 0.000 0.303 94 T C -1.086 173.751 174.700 0.228 0.000 1.015 94 T CA -0.569 61.606 62.100 0.125 0.000 1.007 94 T CB 1.441 70.343 68.868 0.057 0.000 1.034 94 T HN 0.186 nan 8.240 nan 0.000 0.446 95 L N 3.814 125.251 121.223 0.357 0.000 2.325 95 L HA 0.643 4.985 4.340 0.004 0.000 0.281 95 L C -0.497 176.680 176.870 0.512 0.000 1.004 95 L CA -0.204 54.952 54.840 0.527 0.000 0.823 95 L CB 1.501 43.939 42.059 0.632 0.000 1.236 95 L HN 0.699 nan 8.230 nan 0.000 0.415 96 Q N 4.841 124.937 119.800 0.493 0.000 2.375 96 Q HA 0.562 4.905 4.340 0.004 0.000 0.271 96 Q C -1.370 174.895 176.000 0.442 0.000 1.074 96 Q CA -0.831 55.231 55.803 0.431 0.000 0.808 96 Q CB 2.207 31.110 28.738 0.277 0.000 1.327 96 Q HN 0.760 nan 8.270 nan 0.000 0.441 97 R N 3.200 123.916 120.500 0.360 0.000 2.892 97 R HA 0.670 5.012 4.340 0.004 0.000 0.265 97 R C -1.494 174.753 176.300 -0.088 0.000 1.025 97 R CA -0.637 55.426 56.100 -0.062 0.000 0.982 97 R CB 1.943 32.200 30.300 -0.072 0.000 1.185 97 R HN 0.712 nan 8.270 nan 0.000 0.484 98 M N 3.238 122.680 119.600 -0.263 0.000 2.414 98 M HA 0.291 4.773 4.480 0.004 0.000 0.287 98 M C -2.192 174.022 176.300 -0.144 0.000 1.181 98 M CA -0.488 54.595 55.300 -0.363 0.000 0.933 98 M CB 2.048 34.331 32.600 -0.529 0.000 1.732 98 M HN 0.774 nan 8.290 nan 0.000 0.486 99 Y N 1.025 121.270 120.300 -0.092 0.000 2.725 99 Y HA 0.915 5.467 4.550 0.004 0.000 0.333 99 Y C -0.632 175.421 175.900 0.254 0.000 1.242 99 Y CA -0.328 57.837 58.100 0.108 0.000 1.059 99 Y CB 0.757 39.287 38.460 0.116 0.000 1.306 99 Y HN 1.066 nan 8.280 nan 0.000 0.454 100 G N -0.806 108.391 108.800 0.661 0.000 2.356 100 G HA2 0.465 4.427 3.960 0.004 0.000 0.300 100 G HA3 0.465 4.427 3.960 0.004 0.000 0.300 100 G C -1.717 173.461 174.900 0.464 0.000 1.331 100 G CA -0.547 44.900 45.100 0.578 0.000 0.905 100 G HN 1.688 nan 8.290 nan 0.000 0.587 101 c N -0.858 117.949 118.600 0.345 0.000 2.498 101 c HA 0.838 5.410 4.570 0.004 0.000 0.316 101 c C -1.065 173.148 174.090 0.205 0.000 1.209 101 c CA -1.273 55.176 56.329 0.200 0.000 1.518 101 c CB 1.460 44.022 42.510 0.086 0.000 2.147 101 c HN 0.621 nan 8.230 nan 0.000 0.483 102 D N 2.587 123.075 120.400 0.147 0.000 2.477 102 D HA 0.387 5.029 4.640 0.004 0.000 0.239 102 D C 0.593 176.937 176.300 0.073 0.000 1.102 102 D CA -0.090 53.996 54.000 0.143 0.000 0.901 102 D CB 1.471 42.379 40.800 0.180 0.000 1.026 102 D HN 0.778 nan 8.370 nan 0.000 0.515 103 V N 0.255 120.218 119.914 0.081 0.000 2.843 103 V HA 0.634 4.756 4.120 0.004 0.000 0.305 103 V C 1.152 177.259 176.094 0.022 0.000 1.065 103 V CA -0.434 61.900 62.300 0.057 0.000 1.116 103 V CB 0.723 32.601 31.823 0.091 0.000 0.968 103 V HN 0.350 nan 8.190 nan 0.000 0.487 104 G N 2.644 111.450 108.800 0.009 0.000 2.516 104 G HA2 0.336 4.299 3.960 0.004 0.000 0.276 104 G HA3 0.336 4.299 3.960 0.004 0.000 0.276 104 G C 1.090 175.971 174.900 -0.031 0.000 1.390 104 G CA 0.055 45.146 45.100 -0.016 0.000 1.050 104 G HN 1.497 nan 8.290 nan 0.000 0.519 105 S N -0.459 115.214 115.700 -0.044 0.000 2.371 105 S HA -0.149 4.323 4.470 0.004 0.000 0.224 105 S C 1.716 176.311 174.600 -0.008 0.000 1.029 105 S CA 1.788 59.957 58.200 -0.052 0.000 0.978 105 S CB -0.318 62.851 63.200 -0.051 0.000 0.833 105 S HN 0.689 nan 8.310 nan 0.000 0.466 106 D N 0.795 121.197 120.400 0.003 0.000 2.312 106 D HA 0.124 4.767 4.640 0.004 0.000 0.211 106 D C 1.587 177.915 176.300 0.047 0.000 0.964 106 D CA 1.158 55.169 54.000 0.019 0.000 0.877 106 D CB -0.599 40.206 40.800 0.008 0.000 0.924 106 D HN 0.698 nan 8.370 nan 0.000 0.515 107 G N 0.339 109.173 108.800 0.056 0.000 2.436 107 G HA2 -0.236 3.726 3.960 0.004 0.000 0.204 107 G HA3 -0.236 3.726 3.960 0.004 0.000 0.204 107 G C 0.376 175.319 174.900 0.073 0.000 1.026 107 G CA -0.202 44.961 45.100 0.104 0.000 0.658 107 G HN 0.365 nan 8.290 nan 0.000 0.499 108 R N 0.589 121.110 120.500 0.035 0.000 2.590 108 R HA 0.403 4.746 4.340 0.004 0.000 0.274 108 R C 0.598 176.904 176.300 0.011 0.000 1.061 108 R CA -0.503 55.605 56.100 0.015 0.000 1.081 108 R CB 0.836 31.135 30.300 -0.001 0.000 0.984 108 R HN 0.399 nan 8.270 nan 0.000 0.448 109 L N 3.353 124.577 121.223 0.002 0.000 2.605 109 L HA -0.134 4.208 4.340 0.004 0.000 0.296 109 L C 0.660 177.520 176.870 -0.018 0.000 1.255 109 L CA 1.083 55.918 54.840 -0.008 0.000 0.879 109 L CB 0.284 42.327 42.059 -0.027 0.000 1.124 109 L HN 0.736 nan 8.230 nan 0.000 0.507 110 L N 3.218 124.429 121.223 -0.020 0.000 2.878 110 L HA 0.475 4.817 4.340 0.004 0.000 0.253 110 L C -0.040 176.795 176.870 -0.057 0.000 1.135 110 L CA -0.350 54.473 54.840 -0.028 0.000 0.943 110 L CB 0.128 42.180 42.059 -0.011 0.000 1.307 110 L HN 0.807 nan 8.230 nan 0.000 0.545 111 R N -0.384 120.059 120.500 -0.096 0.000 3.070 111 R HA 0.488 4.830 4.340 0.004 0.000 0.249 111 R C -0.900 175.190 176.300 -0.350 0.000 1.124 111 R CA 0.222 56.188 56.100 -0.224 0.000 1.111 111 R CB 0.804 30.973 30.300 -0.219 0.000 1.268 111 R HN 0.111 nan 8.270 nan 0.000 0.466 112 G N 1.916 110.474 108.800 -0.403 0.000 2.491 112 G HA2 0.643 4.606 3.960 0.004 0.000 0.327 112 G HA3 0.643 4.606 3.960 0.004 0.000 0.327 112 G C -1.539 172.985 174.900 -0.626 0.000 1.189 112 G CA -0.228 44.675 45.100 -0.329 0.000 0.956 112 G HN 0.328 nan 8.290 nan 0.000 0.491 113 Y N -1.186 119.181 120.300 0.111 0.000 2.534 113 Y HA 0.610 5.162 4.550 0.004 0.000 0.345 113 Y C -0.330 175.657 175.900 0.145 0.000 1.031 113 Y CA -1.029 57.137 58.100 0.109 0.000 1.022 113 Y CB 3.097 41.617 38.460 0.100 0.000 1.292 113 Y HN 0.611 nan 8.280 nan 0.000 0.459 114 E N 2.493 122.866 120.200 0.289 0.000 2.846 114 E HA 0.305 4.658 4.350 0.004 0.000 0.363 114 E C -1.906 174.850 176.600 0.260 0.000 0.933 114 E CA -0.504 56.012 56.400 0.192 0.000 0.766 114 E CB 0.662 30.404 29.700 0.070 0.000 1.404 114 E HN 0.583 nan 8.360 nan 0.000 0.408 115 Q N 2.787 122.646 119.800 0.099 0.000 2.472 115 Q HA 0.593 4.935 4.340 0.004 0.000 0.281 115 Q C -1.213 174.768 176.000 -0.032 0.000 0.997 115 Q CA -0.955 54.993 55.803 0.242 0.000 0.828 115 Q CB 1.584 30.462 28.738 0.234 0.000 1.443 115 Q HN 0.295 nan 8.270 nan 0.000 0.390 116 F N 0.112 120.253 119.950 0.319 0.000 2.556 116 F HA 0.829 5.358 4.527 0.004 0.000 0.314 116 F C -0.508 175.492 175.800 0.332 0.000 1.106 116 F CA -0.848 57.344 58.000 0.321 0.000 0.911 116 F CB 2.675 41.856 39.000 0.301 0.000 1.190 116 F HN 0.800 nan 8.300 nan 0.000 0.448 117 A N 2.258 125.356 122.820 0.462 0.000 2.359 117 A HA 0.622 4.945 4.320 0.004 0.000 0.303 117 A C -2.319 175.509 177.584 0.407 0.000 1.066 117 A CA -0.593 51.687 52.037 0.405 0.000 0.730 117 A CB 0.858 20.034 19.000 0.294 0.000 1.211 117 A HN 0.681 nan 8.150 nan 0.000 0.439 118 Y N 2.369 122.817 120.300 0.246 0.000 2.353 118 Y HA 0.416 4.968 4.550 0.004 0.000 0.340 118 Y C -0.237 175.758 175.900 0.158 0.000 0.972 118 Y CA -0.662 57.551 58.100 0.190 0.000 1.157 118 Y CB 0.538 39.104 38.460 0.177 0.000 1.157 118 Y HN 0.868 nan 8.280 nan 0.000 0.495 119 D N 4.709 124.992 120.400 -0.195 0.000 2.705 119 D HA -0.175 4.468 4.640 0.004 0.000 0.240 119 D C 1.201 177.469 176.300 -0.053 0.000 1.137 119 D CA 1.666 55.540 54.000 -0.210 0.000 0.677 119 D CB -1.152 39.403 40.800 -0.410 0.000 1.049 119 D HN 1.128 nan 8.370 nan 0.000 0.427 120 G N -1.471 107.346 108.800 0.028 0.000 2.708 120 G HA2 -0.425 3.538 3.960 0.004 0.000 0.229 120 G HA3 -0.425 3.538 3.960 0.004 0.000 0.229 120 G C 0.798 175.748 174.900 0.084 0.000 1.236 120 G CA 0.415 45.546 45.100 0.051 0.000 0.749 120 G HN 0.724 nan 8.290 nan 0.000 0.515 121 C N 2.840 122.189 119.300 0.080 0.000 2.629 121 C HA 0.506 4.969 4.460 0.004 0.000 0.410 121 C C 0.736 175.843 174.990 0.195 0.000 1.339 121 C CA -0.700 58.385 59.018 0.111 0.000 1.810 121 C CB -0.046 27.739 27.740 0.076 0.000 2.549 121 C HN 0.568 nan 8.230 nan 0.000 0.589 122 D N 0.434 120.944 120.400 0.184 0.000 2.443 122 D HA 0.072 4.715 4.640 0.004 0.000 0.234 122 D C 0.045 176.528 176.300 0.305 0.000 1.172 122 D CA 0.529 54.669 54.000 0.233 0.000 0.878 122 D CB 0.430 41.334 40.800 0.173 0.000 1.204 122 D HN 0.714 nan 8.370 nan 0.000 0.453 123 Y N 0.697 121.118 120.300 0.202 0.000 3.224 123 Y HA 0.391 4.943 4.550 0.004 0.000 0.184 123 Y C -0.527 175.448 175.900 0.126 0.000 0.891 123 Y CA -0.354 57.852 58.100 0.177 0.000 1.736 123 Y CB 0.440 39.034 38.460 0.225 0.000 1.411 123 Y HN 0.365 nan 8.280 nan 0.000 0.402 124 I N 1.140 121.965 120.570 0.425 0.000 2.647 124 I HA 0.769 4.941 4.170 0.004 0.000 0.295 124 I C -1.524 174.887 176.117 0.490 0.000 1.078 124 I CA -0.916 60.560 61.300 0.293 0.000 1.048 124 I CB 1.929 39.993 38.000 0.107 0.000 1.239 124 I HN 0.334 nan 8.210 nan 0.000 0.421 125 A N 6.001 129.128 122.820 0.512 0.000 2.547 125 A HA 0.663 4.986 4.320 0.004 0.000 0.297 125 A C -2.016 175.867 177.584 0.498 0.000 1.056 125 A CA -0.578 51.770 52.037 0.518 0.000 0.688 125 A CB 1.185 20.382 19.000 0.329 0.000 1.282 125 A HN 0.800 nan 8.150 nan 0.000 0.400 126 L N 2.219 123.626 121.223 0.306 0.000 2.319 126 L HA 0.309 4.651 4.340 0.004 0.000 0.280 126 L C 0.362 177.139 176.870 -0.156 0.000 1.099 126 L CA 0.188 54.851 54.840 -0.294 0.000 0.828 126 L CB -0.064 41.687 42.059 -0.512 0.000 1.150 126 L HN 0.767 nan 8.230 nan 0.000 0.442 127 N N 3.407 121.981 118.700 -0.210 0.000 2.326 127 N HA -0.039 4.703 4.740 0.004 0.000 0.239 127 N C 0.608 176.043 175.510 -0.124 0.000 1.301 127 N CA 0.009 52.997 53.050 -0.103 0.000 0.909 127 N CB 0.437 38.872 38.487 -0.087 0.000 1.156 127 N HN 0.761 nan 8.380 nan 0.000 0.462 128 E N 0.744 120.896 120.200 -0.080 0.000 2.171 128 E HA -0.275 4.077 4.350 0.004 0.000 0.197 128 E C 0.806 177.340 176.600 -0.111 0.000 0.997 128 E CA 1.511 57.850 56.400 -0.101 0.000 0.810 128 E CB -0.012 29.652 29.700 -0.060 0.000 0.738 128 E HN 0.618 nan 8.360 nan 0.000 0.467 129 D N 0.197 120.537 120.400 -0.100 0.000 2.350 129 D HA -0.180 4.462 4.640 0.004 0.000 0.216 129 D C 0.763 176.995 176.300 -0.114 0.000 0.968 129 D CA 0.259 54.205 54.000 -0.092 0.000 0.894 129 D CB -0.190 40.565 40.800 -0.074 0.000 0.909 129 D HN 0.191 nan 8.370 nan 0.000 0.520 130 L N -0.830 120.294 121.223 -0.165 0.000 3.634 130 L HA -0.250 4.093 4.340 0.004 0.000 0.423 130 L C 0.884 177.655 176.870 -0.165 0.000 1.253 130 L CA 0.709 55.442 54.840 -0.178 0.000 0.885 130 L CB -2.002 39.994 42.059 -0.104 0.000 1.789 130 L HN 0.283 nan 8.230 nan 0.000 0.904 131 R N -2.620 117.750 120.500 -0.215 0.000 2.773 131 R HA 0.218 4.561 4.340 0.004 0.000 0.196 131 R C 0.633 176.821 176.300 -0.187 0.000 0.938 131 R CA 0.727 56.743 56.100 -0.140 0.000 1.265 131 R CB 0.767 31.030 30.300 -0.062 0.000 1.668 131 R HN 0.457 nan 8.270 nan 0.000 0.583 132 T N -1.794 112.604 114.554 -0.260 0.000 2.932 132 T HA 0.599 4.951 4.350 0.004 0.000 0.289 132 T C -0.834 173.635 174.700 -0.384 0.000 1.039 132 T CA -0.700 61.285 62.100 -0.191 0.000 1.024 132 T CB 1.789 70.635 68.868 -0.036 0.000 1.090 132 T HN 0.097 nan 8.240 nan 0.000 0.496 133 W N 0.050 121.417 121.300 0.112 0.000 2.703 133 W HA 0.657 5.319 4.660 0.004 0.000 0.359 133 W C -0.378 176.188 176.519 0.078 0.000 1.168 133 W CA -0.753 56.667 57.345 0.126 0.000 1.177 133 W CB 1.568 31.129 29.460 0.168 0.000 1.434 133 W HN 0.673 nan 8.180 nan 0.000 0.618 134 T N 1.406 116.164 114.554 0.340 0.000 3.050 134 T HA 0.600 4.952 4.350 0.004 0.000 0.310 134 T C -0.350 174.425 174.700 0.125 0.000 0.978 134 T CA -0.610 61.598 62.100 0.181 0.000 1.013 134 T CB 0.837 69.785 68.868 0.135 0.000 1.000 134 T HN 0.559 nan 8.240 nan 0.000 0.447 135 A N 2.094 124.935 122.820 0.036 0.000 2.313 135 A HA 0.849 5.171 4.320 0.004 0.000 0.261 135 A C 1.269 178.807 177.584 -0.078 0.000 1.090 135 A CA 0.006 51.988 52.037 -0.092 0.000 0.807 135 A CB 0.274 19.186 19.000 -0.146 0.000 1.055 135 A HN 0.987 nan 8.150 nan 0.000 0.492 136 A N 0.472 123.199 122.820 -0.154 0.000 1.944 136 A HA 0.386 4.708 4.320 0.004 0.000 0.209 136 A C 0.761 178.306 177.584 -0.065 0.000 1.328 136 A CA 1.555 53.550 52.037 -0.069 0.000 0.693 136 A CB -0.289 18.690 19.000 -0.034 0.000 0.994 136 A HN 0.879 nan 8.150 nan 0.000 0.485 137 D N -2.771 117.561 120.400 -0.114 0.000 3.124 137 D HA 0.362 5.004 4.640 0.004 0.000 0.238 137 D C 1.015 177.248 176.300 -0.112 0.000 1.319 137 D CA -0.508 53.458 54.000 -0.056 0.000 1.057 137 D CB -0.063 40.766 40.800 0.048 0.000 1.244 137 D HN -0.073 nan 8.370 nan 0.000 0.634 138 M N 0.189 119.747 119.600 -0.070 0.000 2.098 138 M HA 0.172 4.655 4.480 0.004 0.000 0.262 138 M C 2.237 178.379 176.300 -0.264 0.000 1.072 138 M CA 1.839 57.066 55.300 -0.120 0.000 1.133 138 M CB -1.797 30.770 32.600 -0.056 0.000 1.344 138 M HN 0.558 nan 8.290 nan 0.000 0.414 139 A N 0.547 123.159 122.820 -0.346 0.000 1.877 139 A HA 0.008 4.331 4.320 0.004 0.000 0.216 139 A C 2.463 179.587 177.584 -0.768 0.000 1.186 139 A CA 2.402 54.018 52.037 -0.702 0.000 0.620 139 A CB -1.137 17.296 19.000 -0.946 0.000 0.822 139 A HN 0.495 nan 8.150 nan 0.000 0.443 140 A N -1.195 121.110 122.820 -0.859 0.000 1.978 140 A HA -0.206 4.116 4.320 0.004 0.000 0.220 140 A C 2.117 179.308 177.584 -0.656 0.000 1.170 140 A CA 2.191 53.463 52.037 -1.276 0.000 0.636 140 A CB -0.457 17.843 19.000 -1.167 0.000 0.810 140 A HN 0.546 nan 8.150 nan 0.000 0.448 141 Q N 0.318 119.850 119.800 -0.446 0.000 2.016 141 Q HA -0.103 4.239 4.340 0.004 0.000 0.200 141 Q C 1.763 177.583 176.000 -0.300 0.000 0.978 141 Q CA 1.864 57.495 55.803 -0.287 0.000 0.833 141 Q CB -0.499 28.122 28.738 -0.196 0.000 0.895 141 Q HN 0.691 nan 8.270 nan 0.000 0.427 142 I N -0.200 120.153 120.570 -0.361 0.000 2.053 142 I HA -0.397 3.776 4.170 0.004 0.000 0.236 142 I C 2.104 178.021 176.117 -0.334 0.000 1.038 142 I CA 1.940 63.048 61.300 -0.321 0.000 1.304 142 I CB -1.000 36.740 38.000 -0.432 0.000 1.023 142 I HN 0.218 nan 8.210 nan 0.000 0.395 143 T N 0.331 114.591 114.554 -0.489 0.000 2.760 143 T HA -0.252 4.100 4.350 0.004 0.000 0.269 143 T C 1.997 176.262 174.700 -0.725 0.000 1.047 143 T CA 1.362 63.091 62.100 -0.619 0.000 1.139 143 T CB -0.341 68.095 68.868 -0.720 0.000 0.855 143 T HN 0.265 nan 8.240 nan 0.000 0.471 144 R N 0.704 120.894 120.500 -0.517 0.000 2.193 144 R HA 0.086 4.429 4.340 0.004 0.000 0.213 144 R C 2.317 178.537 176.300 -0.132 0.000 1.055 144 R CA 0.644 56.536 56.100 -0.346 0.000 0.995 144 R CB -0.016 30.161 30.300 -0.205 0.000 0.893 144 R HN 0.405 nan 8.270 nan 0.000 0.459 145 R N 0.707 121.136 120.500 -0.119 0.000 2.062 145 R HA -0.080 4.262 4.340 0.004 0.000 0.229 145 R C 2.312 178.619 176.300 0.012 0.000 1.128 145 R CA 1.660 57.741 56.100 -0.032 0.000 0.960 145 R CB -0.173 30.101 30.300 -0.044 0.000 0.855 145 R HN 0.264 nan 8.270 nan 0.000 0.432 146 K N -0.363 120.036 120.400 -0.001 0.000 2.057 146 K HA -0.119 4.203 4.320 0.004 0.000 0.206 146 K C 1.636 178.339 176.600 0.171 0.000 1.050 146 K CA 1.050 57.379 56.287 0.070 0.000 0.935 146 K CB -0.277 32.264 32.500 0.067 0.000 0.715 146 K HN 0.108 nan 8.250 nan 0.000 0.439 147 W N 2.470 123.671 121.300 -0.166 0.000 2.392 147 W HA -0.008 4.654 4.660 0.004 0.000 0.279 147 W C 2.004 178.461 176.519 -0.103 0.000 1.225 147 W CA 0.736 57.941 57.345 -0.233 0.000 1.233 147 W CB -0.307 28.818 29.460 -0.557 0.000 1.122 147 W HN 0.328 nan 8.180 nan 0.000 0.561 148 E N -0.514 119.799 120.200 0.188 0.000 2.112 148 E HA -0.199 4.153 4.350 0.004 0.000 0.190 148 E C 2.117 178.820 176.600 0.173 0.000 0.979 148 E CA 1.007 57.551 56.400 0.240 0.000 0.814 148 E CB -0.084 29.741 29.700 0.208 0.000 0.762 148 E HN 0.250 nan 8.360 nan 0.000 0.460 149 Q N -0.180 119.691 119.800 0.118 0.000 2.062 149 Q HA -0.046 4.296 4.340 0.004 0.000 0.196 149 Q C 1.772 177.815 176.000 0.072 0.000 0.967 149 Q CA 1.131 56.984 55.803 0.083 0.000 0.832 149 Q CB -0.059 28.714 28.738 0.058 0.000 0.899 149 Q HN 0.252 nan 8.270 nan 0.000 0.442 150 A N 0.178 123.037 122.820 0.064 0.000 2.239 150 A HA 0.182 4.504 4.320 0.004 0.000 0.209 150 A C 1.158 178.758 177.584 0.026 0.000 1.171 150 A CA 0.811 52.861 52.037 0.021 0.000 0.768 150 A CB -0.849 18.138 19.000 -0.022 0.000 0.790 150 A HN 0.587 nan 8.150 nan 0.000 0.478 151 G N -1.266 107.588 108.800 0.091 0.000 2.359 151 G HA2 -0.021 3.942 3.960 0.004 0.000 0.298 151 G HA3 -0.021 3.942 3.960 0.004 0.000 0.298 151 G C 0.915 175.901 174.900 0.144 0.000 1.030 151 G CA 0.665 45.846 45.100 0.135 0.000 1.149 151 G HN 1.319 nan 8.290 nan 0.000 0.512 152 A N 0.466 123.393 122.820 0.178 0.000 1.858 152 A HA 0.273 4.595 4.320 0.004 0.000 0.216 152 A C 2.922 180.830 177.584 0.539 0.000 1.190 152 A CA 2.729 54.838 52.037 0.121 0.000 0.617 152 A CB -0.955 17.954 19.000 -0.151 0.000 0.827 152 A HN 2.078 nan 8.150 nan 0.000 0.443 153 A N -0.061 123.250 122.820 0.818 0.000 1.881 153 A HA -0.298 4.024 4.320 0.004 0.000 0.219 153 A C 1.825 179.587 177.584 0.297 0.000 1.215 153 A CA 2.439 54.776 52.037 0.499 0.000 0.648 153 A CB -0.870 18.232 19.000 0.170 0.000 0.832 153 A HN 0.506 nan 8.150 nan 0.000 0.455 154 E N -1.482 118.837 120.200 0.199 0.000 2.130 154 E HA -0.215 4.137 4.350 0.004 0.000 0.196 154 E C 1.719 178.366 176.600 0.079 0.000 0.998 154 E CA 1.565 58.029 56.400 0.107 0.000 0.806 154 E CB -0.573 29.173 29.700 0.077 0.000 0.738 154 E HN 0.784 nan 8.360 nan 0.000 0.459 155 Y N -0.175 120.083 120.300 -0.069 0.000 2.049 155 Y HA -0.326 4.226 4.550 0.004 0.000 0.277 155 Y C 1.878 177.648 175.900 -0.217 0.000 1.143 155 Y CA 1.909 59.865 58.100 -0.240 0.000 1.115 155 Y CB -0.514 37.647 38.460 -0.499 0.000 0.975 155 Y HN 0.087 nan 8.280 nan 0.000 0.487 156 Y N -0.273 120.179 120.300 0.254 0.000 2.333 156 Y HA -0.181 4.371 4.550 0.004 0.000 0.290 156 Y C 2.662 178.619 175.900 0.095 0.000 1.144 156 Y CA 1.487 59.690 58.100 0.171 0.000 1.228 156 Y CB -0.649 37.946 38.460 0.225 0.000 0.985 156 Y HN 0.045 nan 8.280 nan 0.000 0.542 157 R N 0.088 120.705 120.500 0.194 0.000 2.091 157 R HA -0.212 4.130 4.340 0.004 0.000 0.238 157 R C 2.485 178.805 176.300 0.033 0.000 1.136 157 R CA 1.167 57.319 56.100 0.087 0.000 0.959 157 R CB -0.512 29.818 30.300 0.050 0.000 0.856 157 R HN 0.380 nan 8.270 nan 0.000 0.437 158 A N -0.064 122.745 122.820 -0.018 0.000 1.948 158 A HA -0.242 4.080 4.320 0.004 0.000 0.220 158 A C 1.863 179.448 177.584 0.002 0.000 1.177 158 A CA 1.462 53.464 52.037 -0.059 0.000 0.636 158 A CB -0.624 18.271 19.000 -0.175 0.000 0.815 158 A HN 0.502 nan 8.150 nan 0.000 0.449 159 Y N 0.162 120.402 120.300 -0.100 0.000 2.170 159 Y HA 0.008 4.560 4.550 0.004 0.000 0.280 159 Y C 2.005 177.912 175.900 0.012 0.000 1.097 159 Y CA 1.453 59.516 58.100 -0.061 0.000 1.087 159 Y CB -0.777 37.629 38.460 -0.091 0.000 1.016 159 Y HN 0.155 nan 8.280 nan 0.000 0.485 160 L N 0.474 121.676 121.223 -0.035 0.000 2.123 160 L HA -0.339 4.003 4.340 0.004 0.000 0.217 160 L C 2.400 179.201 176.870 -0.115 0.000 1.081 160 L CA 2.079 56.861 54.840 -0.097 0.000 0.772 160 L CB -0.680 41.415 42.059 0.060 0.000 0.890 160 L HN 0.421 nan 8.230 nan 0.000 0.437 161 E N -0.528 119.628 120.200 -0.073 0.000 2.008 161 E HA -0.103 4.249 4.350 0.004 0.000 0.191 161 E C 1.942 178.502 176.600 -0.067 0.000 0.986 161 E CA 1.160 57.525 56.400 -0.058 0.000 0.807 161 E CB -0.099 29.579 29.700 -0.037 0.000 0.766 161 E HN 0.441 nan 8.360 nan 0.000 0.450 162 G N -0.309 108.449 108.800 -0.069 0.000 2.687 162 G HA2 -0.084 3.878 3.960 0.004 0.000 0.222 162 G HA3 -0.084 3.878 3.960 0.004 0.000 0.222 162 G C 1.193 176.060 174.900 -0.054 0.000 1.445 162 G CA 0.020 45.090 45.100 -0.050 0.000 0.836 162 G HN 0.068 nan 8.290 nan 0.000 0.598 163 E N 0.289 120.472 120.200 -0.029 0.000 2.119 163 E HA -0.285 4.067 4.350 0.004 0.000 0.221 163 E C 2.488 179.080 176.600 -0.013 0.000 1.062 163 E CA 1.581 58.011 56.400 0.050 0.000 0.894 163 E CB -1.028 28.772 29.700 0.167 0.000 0.785 163 E HN 0.322 nan 8.360 nan 0.000 0.472 164 c N 0.285 118.551 118.600 -0.557 0.000 2.386 164 c HA -0.181 4.391 4.570 0.004 0.000 0.279 164 c C 2.893 176.981 174.090 -0.004 0.000 1.208 164 c CA 1.508 57.523 56.329 -0.523 0.000 1.747 164 c CB -1.119 40.813 42.510 -0.963 0.000 2.046 164 c HN 0.331 nan 8.230 nan 0.000 0.453 165 V N 0.963 120.855 119.914 -0.038 0.000 2.282 165 V HA -0.262 3.860 4.120 0.004 0.000 0.249 165 V C 2.381 178.529 176.094 0.091 0.000 1.057 165 V CA 2.625 64.959 62.300 0.057 0.000 1.032 165 V CB -0.966 30.870 31.823 0.022 0.000 0.645 165 V HN 0.640 nan 8.190 nan 0.000 0.447 166 E N -1.719 118.514 120.200 0.054 0.000 2.333 166 E HA -0.244 4.108 4.350 0.004 0.000 0.198 166 E C 1.889 178.448 176.600 -0.069 0.000 1.007 166 E CA 1.418 57.811 56.400 -0.012 0.000 0.845 166 E CB -0.150 29.535 29.700 -0.026 0.000 0.766 166 E HN 0.762 nan 8.360 nan 0.000 0.507 167 W N -0.296 120.972 121.300 -0.054 0.000 2.683 167 W HA 0.111 4.773 4.660 0.003 0.000 0.267 167 W C 1.824 178.222 176.519 -0.200 0.000 1.243 167 W CA -0.213 57.033 57.345 -0.164 0.000 1.380 167 W CB -0.068 29.312 29.460 -0.132 0.000 1.063 167 W HN 0.071 nan 8.180 nan 0.000 0.599 168 L N -0.238 121.134 121.223 0.249 0.000 2.191 168 L HA -0.165 4.177 4.340 0.004 0.000 0.212 168 L C 2.142 179.096 176.870 0.140 0.000 1.103 168 L CA 2.197 57.215 54.840 0.297 0.000 0.769 168 L CB -0.993 41.213 42.059 0.245 0.000 0.908 168 L HN 0.107 nan 8.230 nan 0.000 0.438 169 H N -1.102 117.962 119.070 -0.010 0.000 2.372 169 H HA -0.089 4.470 4.556 0.004 0.000 0.301 169 H C 2.359 177.605 175.328 -0.137 0.000 1.065 169 H CA 1.416 57.422 56.048 -0.070 0.000 1.364 169 H CB 0.206 29.918 29.762 -0.084 0.000 1.406 169 H HN 0.196 nan 8.280 nan 0.000 0.521 170 R N -0.663 119.779 120.500 -0.097 0.000 2.127 170 R HA -0.173 4.169 4.340 0.004 0.000 0.238 170 R C 1.321 177.542 176.300 -0.132 0.000 1.134 170 R CA 1.742 57.661 56.100 -0.302 0.000 0.975 170 R CB -0.302 29.488 30.300 -0.850 0.000 0.865 170 R HN 0.380 nan 8.270 nan 0.000 0.447 171 Y N -0.197 120.156 120.300 0.089 0.000 2.177 171 Y HA 0.023 4.575 4.550 0.004 0.000 0.291 171 Y C 1.989 177.782 175.900 -0.178 0.000 1.117 171 Y CA 0.755 58.931 58.100 0.127 0.000 1.114 171 Y CB -0.671 37.927 38.460 0.229 0.000 1.017 171 Y HN -0.073 nan 8.280 nan 0.000 0.505 172 L N 0.164 121.327 121.223 -0.099 0.000 2.089 172 L HA -0.319 4.023 4.340 0.004 0.000 0.213 172 L C 1.977 178.650 176.870 -0.328 0.000 1.079 172 L CA 1.732 56.362 54.840 -0.349 0.000 0.758 172 L CB -0.678 41.128 42.059 -0.421 0.000 0.891 172 L HN 0.237 nan 8.230 nan 0.000 0.433 173 K N -0.133 120.151 120.400 -0.194 0.000 2.515 173 K HA -0.091 4.231 4.320 0.004 0.000 0.196 173 K C 1.320 177.857 176.600 -0.105 0.000 1.038 173 K CA 0.610 56.818 56.287 -0.132 0.000 0.967 173 K CB -0.107 32.364 32.500 -0.048 0.000 0.780 173 K HN 0.310 nan 8.250 nan 0.000 0.483 174 N N -0.049 118.585 118.700 -0.110 0.000 2.424 174 N HA -0.003 4.739 4.740 0.004 0.000 0.178 174 N C 0.450 175.862 175.510 -0.162 0.000 1.060 174 N CA 0.388 53.436 53.050 -0.002 0.000 0.901 174 N CB 0.637 39.306 38.487 0.302 0.000 0.979 174 N HN 0.152 nan 8.380 nan 0.000 0.451 175 G N 0.000 108.522 108.800 -0.463 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 175 G CA 0.000 44.779 45.100 -0.534 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925