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 3seb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQcYFSKKTN DATA SEQUENCE DINSHQTDKR KTcMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.075 0.000 1.382 1 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 S N 1.820 117.565 115.700 0.075 0.000 2.498 2 S HA 0.201 4.671 4.470 0.000 0.000 0.317 2 S C -0.506 174.160 174.600 0.109 0.000 1.090 2 S CA -0.524 57.739 58.200 0.105 0.000 1.089 2 S CB 1.420 64.675 63.200 0.091 0.000 0.997 2 S HN 0.451 nan 8.310 nan 0.000 0.470 3 Q N 4.187 124.073 119.800 0.143 0.000 2.304 3 Q HA 0.031 4.371 4.340 0.000 0.000 0.315 3 Q C -2.089 174.042 176.000 0.218 0.000 1.075 3 Q CA -0.801 55.093 55.803 0.151 0.000 0.988 3 Q CB 0.336 29.143 28.738 0.115 0.000 1.146 3 Q HN 0.287 nan 8.270 nan 0.000 0.383 4 P HA 0.007 nan 4.420 nan 0.000 0.268 4 P C -0.938 176.482 177.300 0.199 0.000 1.205 4 P CA -0.060 63.123 63.100 0.138 0.000 0.771 4 P CB 0.556 32.309 31.700 0.087 0.000 0.858 5 D N 2.920 123.307 120.400 -0.021 0.000 2.382 5 D HA 0.169 4.809 4.640 0.000 0.000 0.240 5 D C -1.969 174.074 176.300 -0.428 0.000 1.146 5 D CA -1.122 52.675 54.000 -0.337 0.000 0.897 5 D CB -0.691 39.890 40.800 -0.364 0.000 1.197 5 D HN 0.220 nan 8.370 nan 0.000 0.432 6 P HA 0.016 nan 4.420 nan 0.000 0.264 6 P C 0.415 177.497 177.300 -0.363 0.000 1.183 6 P CA 0.355 63.029 63.100 -0.710 0.000 0.763 6 P CB 0.659 31.606 31.700 -1.256 0.000 0.807 7 K N 0.400 120.697 120.400 -0.173 0.000 1.218 7 K HA 0.061 4.381 4.320 0.000 0.000 0.075 7 K C -2.531 174.049 176.600 -0.034 0.000 2.419 7 K CA 0.316 56.542 56.287 -0.102 0.000 1.018 7 K CB -1.499 30.937 32.500 -0.106 0.000 2.696 7 K HN 0.319 nan 8.250 nan 0.000 0.337 8 P HA 0.227 nan 4.420 nan 0.000 0.276 8 P C -1.127 176.219 177.300 0.076 0.000 1.235 8 P CA 0.542 63.662 63.100 0.034 0.000 0.772 8 P CB 0.209 31.936 31.700 0.045 0.000 0.871 9 D N 0.093 120.535 120.400 0.071 0.000 3.187 9 D HA -0.193 4.447 4.640 0.000 0.000 0.244 9 D C -0.282 176.060 176.300 0.070 0.000 1.114 9 D CA 0.631 54.691 54.000 0.100 0.000 0.920 9 D CB -2.030 38.880 40.800 0.183 0.000 0.970 9 D HN 0.622 nan 8.370 nan 0.000 0.418 10 E N 0.173 120.391 120.200 0.030 0.000 2.369 10 E HA 0.469 4.819 4.350 0.000 0.000 0.255 10 E C 0.179 176.781 176.600 0.004 0.000 1.172 10 E CA -1.064 55.329 56.400 -0.012 0.000 0.932 10 E CB 0.847 30.540 29.700 -0.012 0.000 1.040 10 E HN 0.434 nan 8.360 nan 0.000 0.454 11 L N 1.530 122.739 121.223 -0.024 0.000 2.436 11 L HA 0.174 4.514 4.340 0.000 0.000 0.265 11 L C 0.554 177.487 176.870 0.105 0.000 1.168 11 L CA -0.387 54.452 54.840 -0.003 0.000 0.815 11 L CB 0.248 42.304 42.059 -0.005 0.000 1.109 11 L HN 0.611 nan 8.230 nan 0.000 0.462 12 H N 1.611 120.761 119.070 0.134 0.000 2.928 12 H HA 0.076 4.632 4.556 0.001 0.000 0.338 12 H C -0.483 174.913 175.328 0.112 0.000 1.047 12 H CA -0.084 56.038 56.048 0.124 0.000 1.435 12 H CB 0.545 30.388 29.762 0.134 0.000 1.428 12 H HN 0.361 nan 8.280 nan 0.000 0.590 13 K N 1.750 122.291 120.400 0.235 0.000 2.240 13 K HA 0.060 4.381 4.320 0.000 0.000 0.271 13 K C 0.931 177.628 176.600 0.163 0.000 1.018 13 K CA -0.293 56.095 56.287 0.169 0.000 0.874 13 K CB 1.533 34.111 32.500 0.130 0.000 1.098 13 K HN 0.675 nan 8.250 nan 0.000 0.458 14 S N 0.948 116.745 115.700 0.160 0.000 2.399 14 S HA -0.192 4.278 4.470 0.000 0.000 0.231 14 S C 1.840 176.541 174.600 0.169 0.000 1.022 14 S CA 1.617 59.920 58.200 0.170 0.000 0.983 14 S CB -0.295 63.004 63.200 0.165 0.000 0.803 14 S HN 0.626 nan 8.310 nan 0.000 0.480 15 S N 1.873 117.647 115.700 0.123 0.000 2.469 15 S HA 0.033 4.503 4.470 0.000 0.000 0.238 15 S C 1.504 176.154 174.600 0.083 0.000 0.998 15 S CA 0.545 58.798 58.200 0.089 0.000 0.957 15 S CB -0.455 62.784 63.200 0.066 0.000 0.764 15 S HN 0.616 nan 8.310 nan 0.000 0.514 16 K N 0.137 120.602 120.400 0.108 0.000 2.374 16 K HA 0.239 4.559 4.320 0.000 0.000 0.196 16 K C -0.355 176.317 176.600 0.119 0.000 1.023 16 K CA -0.272 56.069 56.287 0.090 0.000 1.103 16 K CB 0.070 32.623 32.500 0.088 0.000 0.848 16 K HN 0.492 nan 8.250 nan 0.000 0.528 17 F N 2.369 122.315 119.950 -0.007 0.000 2.411 17 F HA 0.062 4.589 4.527 0.001 0.000 0.355 17 F C 0.972 176.757 175.800 -0.024 0.000 1.117 17 F CA -0.215 57.770 58.000 -0.025 0.000 1.139 17 F CB 1.048 40.019 39.000 -0.047 0.000 1.120 17 F HN -0.082 nan 8.300 nan 0.000 0.493 18 T N 1.771 115.914 114.554 -0.685 0.000 3.085 18 T HA 0.400 4.751 4.350 0.000 0.000 0.264 18 T C 0.888 175.140 174.700 -0.747 0.000 1.019 18 T CA 0.106 61.874 62.100 -0.554 0.000 0.910 18 T CB -0.375 68.338 68.868 -0.259 0.000 1.059 18 T HN 0.651 nan 8.240 nan 0.000 0.542 19 G N 1.026 108.970 108.800 -1.427 0.000 2.494 19 G HA2 0.542 4.502 3.960 0.000 0.000 0.270 19 G HA3 0.542 4.502 3.960 0.000 0.000 0.270 19 G C -0.644 173.920 174.900 -0.560 0.000 1.423 19 G CA -0.947 43.653 45.100 -0.833 0.000 1.055 19 G HN 0.435 nan 8.290 nan 0.000 0.536 20 L N 1.067 122.214 121.223 -0.126 0.000 2.295 20 L HA 0.184 4.524 4.340 0.000 0.000 0.288 20 L C 1.515 178.421 176.870 0.060 0.000 1.079 20 L CA -0.492 54.272 54.840 -0.126 0.000 0.830 20 L CB 1.267 43.223 42.059 -0.171 0.000 1.200 20 L HN 0.630 nan 8.230 nan 0.000 0.438 21 M N 2.703 122.336 119.600 0.056 0.000 2.358 21 M HA -0.187 4.293 4.480 0.000 0.000 0.264 21 M C 1.632 177.864 176.300 -0.113 0.000 1.064 21 M CA 1.486 56.804 55.300 0.029 0.000 1.093 21 M CB -0.226 32.414 32.600 0.066 0.000 1.401 21 M HN 0.618 nan 8.290 nan 0.000 0.440 22 E N 0.259 120.365 120.200 -0.158 0.000 2.171 22 E HA -0.213 4.138 4.350 0.000 0.000 0.197 22 E C 1.436 178.038 176.600 0.003 0.000 0.997 22 E CA 1.567 57.941 56.400 -0.043 0.000 0.810 22 E CB -0.272 29.400 29.700 -0.047 0.000 0.738 22 E HN 0.556 nan 8.360 nan 0.000 0.467 23 N N -0.602 118.096 118.700 -0.002 0.000 2.459 23 N HA -0.100 4.641 4.740 0.000 0.000 0.181 23 N C 1.431 176.988 175.510 0.077 0.000 1.046 23 N CA 1.015 54.138 53.050 0.121 0.000 0.904 23 N CB -0.093 38.544 38.487 0.251 0.000 0.964 23 N HN 0.304 nan 8.380 nan 0.000 0.444 24 M N 0.826 120.228 119.600 -0.330 0.000 2.325 24 M HA 0.060 4.540 4.480 0.000 0.000 0.265 24 M C 1.862 177.987 176.300 -0.292 0.000 1.094 24 M CA 1.377 56.327 55.300 -0.585 0.000 1.161 24 M CB -0.062 31.771 32.600 -1.278 0.000 1.358 24 M HN -0.154 nan 8.290 nan 0.000 0.446 25 K N -0.539 119.753 120.400 -0.181 0.000 2.074 25 K HA -0.167 4.153 4.320 0.000 0.000 0.209 25 K C 1.806 178.535 176.600 0.216 0.000 1.048 25 K CA 1.812 58.170 56.287 0.119 0.000 0.926 25 K CB -0.535 32.073 32.500 0.180 0.000 0.713 25 K HN 0.290 nan 8.250 nan 0.000 0.444 26 V N 1.478 121.492 119.914 0.167 0.000 2.720 26 V HA -0.164 3.956 4.120 0.000 0.000 0.256 26 V C 1.818 178.035 176.094 0.205 0.000 1.082 26 V CA 1.400 63.822 62.300 0.204 0.000 1.101 26 V CB -0.234 31.705 31.823 0.194 0.000 0.693 26 V HN 0.341 nan 8.190 nan 0.000 0.479 27 L N -1.191 120.110 121.223 0.130 0.000 2.291 27 L HA -0.057 4.284 4.340 0.000 0.000 0.214 27 L C 1.368 178.152 176.870 -0.143 0.000 1.120 27 L CA 1.267 56.076 54.840 -0.052 0.000 0.799 27 L CB -0.323 41.610 42.059 -0.210 0.000 0.925 27 L HN 0.410 nan 8.230 nan 0.000 0.446 28 Y N -1.740 118.809 120.300 0.416 0.000 2.706 28 Y HA 0.240 4.790 4.550 0.000 0.000 0.255 28 Y C 0.805 176.945 175.900 0.400 0.000 1.163 28 Y CA -0.864 57.498 58.100 0.437 0.000 1.174 28 Y CB 0.065 38.751 38.460 0.376 0.000 1.200 28 Y HN 0.023 nan 8.280 nan 0.000 0.544 29 D N 0.221 120.924 120.400 0.504 0.000 2.453 29 D HA -0.007 4.633 4.640 0.000 0.000 0.282 29 D C 0.705 177.366 176.300 0.601 0.000 1.222 29 D CA 0.190 54.465 54.000 0.459 0.000 1.079 29 D CB 0.952 41.942 40.800 0.316 0.000 1.128 29 D HN 0.059 nan 8.370 nan 0.000 0.568 30 D N -0.359 120.335 120.400 0.490 0.000 2.144 30 D HA -0.078 4.563 4.640 0.000 0.000 0.199 30 D C 0.125 176.665 176.300 0.401 0.000 0.984 30 D CA 0.952 55.223 54.000 0.451 0.000 0.834 30 D CB -0.068 40.918 40.800 0.310 0.000 0.955 30 D HN 0.242 nan 8.370 nan 0.000 0.465 31 N N 1.533 120.429 118.700 0.326 0.000 2.472 31 N HA 0.119 4.859 4.740 0.000 0.000 0.277 31 N C 0.056 175.691 175.510 0.208 0.000 1.081 31 N CA 0.108 53.286 53.050 0.213 0.000 0.973 31 N CB 1.099 39.698 38.487 0.187 0.000 1.105 31 N HN 0.374 nan 8.380 nan 0.000 0.470 32 H N -2.060 116.948 119.070 -0.103 0.000 2.981 32 H HA 0.309 4.865 4.556 0.000 0.000 0.327 32 H C -1.411 173.707 175.328 -0.349 0.000 1.342 32 H CA -0.767 55.064 56.048 -0.362 0.000 1.123 32 H CB 0.225 29.450 29.762 -0.894 0.000 1.851 32 H HN 0.026 nan 8.280 nan 0.000 0.531 33 V N 1.404 121.061 119.914 -0.428 0.000 2.461 33 V HA 0.353 4.473 4.120 0.000 0.000 0.275 33 V C 0.364 176.144 176.094 -0.524 0.000 1.047 33 V CA -0.025 62.024 62.300 -0.418 0.000 0.955 33 V CB 0.942 32.520 31.823 -0.409 0.000 0.988 33 V HN 0.756 nan 8.190 nan 0.000 0.471 34 S N 3.783 119.242 115.700 -0.401 0.000 2.720 34 S HA 0.812 5.282 4.470 0.000 0.000 0.278 34 S C -0.681 173.851 174.600 -0.114 0.000 1.172 34 S CA 0.036 58.073 58.200 -0.273 0.000 1.019 34 S CB 1.179 64.245 63.200 -0.223 0.000 1.049 34 S HN 1.181 nan 8.310 nan 0.000 0.483 35 A N 4.789 127.571 122.820 -0.062 0.000 2.475 35 A HA 0.855 5.175 4.320 0.000 0.000 0.301 35 A C -1.289 176.306 177.584 0.020 0.000 1.059 35 A CA -0.627 51.392 52.037 -0.030 0.000 0.710 35 A CB 1.139 20.100 19.000 -0.064 0.000 1.288 35 A HN 0.775 nan 8.150 nan 0.000 0.408 36 I N 1.786 122.382 120.570 0.043 0.000 2.406 36 I HA 0.339 4.509 4.170 0.000 0.000 0.290 36 I C 0.038 176.161 176.117 0.009 0.000 0.999 36 I CA -0.507 60.843 61.300 0.085 0.000 1.124 36 I CB 1.690 39.761 38.000 0.118 0.000 1.289 36 I HN 0.790 nan 8.210 nan 0.000 0.441 37 N N 4.233 122.915 118.700 -0.031 0.000 2.726 37 N HA -0.142 4.598 4.740 0.000 0.000 0.253 37 N C -1.130 174.487 175.510 0.179 0.000 1.059 37 N CA 0.682 53.641 53.050 -0.151 0.000 0.701 37 N CB -0.516 37.640 38.487 -0.552 0.000 0.899 37 N HN 0.476 nan 8.380 nan 0.000 0.548 38 V N -2.015 118.018 119.914 0.199 0.000 2.960 38 V HA 0.784 4.904 4.120 0.000 0.000 0.315 38 V C 0.296 176.415 176.094 0.041 0.000 1.087 38 V CA -0.992 61.412 62.300 0.173 0.000 0.982 38 V CB 2.314 34.208 31.823 0.118 0.000 1.039 38 V HN 0.315 nan 8.190 nan 0.000 0.437 39 K N 1.723 122.019 120.400 -0.172 0.000 2.318 39 K HA 0.628 4.949 4.320 0.000 0.000 0.249 39 K C 0.117 176.597 176.600 -0.200 0.000 0.942 39 K CA -0.191 55.897 56.287 -0.331 0.000 0.808 39 K CB 2.148 34.111 32.500 -0.896 0.000 1.189 39 K HN 1.171 nan 8.250 nan 0.000 0.428 40 S N 3.135 118.609 115.700 -0.377 0.000 2.568 40 S HA 0.075 4.545 4.470 0.000 0.000 0.282 40 S C 1.085 175.453 174.600 -0.387 0.000 1.338 40 S CA -0.261 57.492 58.200 -0.744 0.000 1.045 40 S CB 0.084 62.892 63.200 -0.652 0.000 0.873 40 S HN 0.673 nan 8.310 nan 0.000 0.516 41 I N -2.695 117.666 120.570 -0.348 0.000 4.327 41 I HA 0.556 4.726 4.170 0.000 0.000 0.331 41 I C -0.011 176.014 176.117 -0.152 0.000 1.348 41 I CA -0.282 60.905 61.300 -0.189 0.000 1.152 41 I CB 0.403 38.328 38.000 -0.125 0.000 1.151 41 I HN 0.510 nan 8.210 nan 0.000 0.410 42 D N 0.536 120.820 120.400 -0.193 0.000 2.792 42 D HA 0.352 4.993 4.640 0.000 0.000 0.335 42 D C -1.809 174.403 176.300 -0.147 0.000 1.353 42 D CA -0.281 53.643 54.000 -0.126 0.000 0.839 42 D CB 1.728 42.480 40.800 -0.080 0.000 1.396 42 D HN 0.209 nan 8.370 nan 0.000 0.479 43 Q N 0.724 120.475 119.800 -0.082 0.000 2.327 43 Q HA 0.319 4.660 4.340 0.000 0.000 0.265 43 Q C -1.138 174.871 176.000 0.015 0.000 0.993 43 Q CA -0.610 55.149 55.803 -0.074 0.000 0.885 43 Q CB 1.412 30.111 28.738 -0.065 0.000 1.379 43 Q HN 0.346 nan 8.270 nan 0.000 0.408 44 F N 4.016 123.850 119.950 -0.194 0.000 2.204 44 F HA 0.418 4.945 4.527 0.000 0.000 0.276 44 F C -0.260 175.439 175.800 -0.169 0.000 1.085 44 F CA 0.705 58.612 58.000 -0.154 0.000 1.160 44 F CB 0.265 39.167 39.000 -0.164 0.000 1.091 44 F HN 0.517 nan 8.300 nan 0.000 0.522 45 L N -0.123 120.795 121.223 -0.509 0.000 2.365 45 L HA 0.153 4.493 4.340 0.000 0.000 0.267 45 L C 1.016 177.580 176.870 -0.509 0.000 1.033 45 L CA -0.943 53.499 54.840 -0.663 0.000 0.802 45 L CB 0.752 42.148 42.059 -1.105 0.000 1.267 45 L HN 0.385 nan 8.230 nan 0.000 0.457 46 Y N -0.503 119.608 120.300 -0.315 0.000 2.571 46 Y HA -0.055 4.495 4.550 0.000 0.000 0.294 46 Y C 1.222 177.137 175.900 0.025 0.000 1.141 46 Y CA 0.072 58.121 58.100 -0.084 0.000 1.308 46 Y CB -0.716 37.761 38.460 0.028 0.000 1.002 46 Y HN 0.412 nan 8.280 nan 0.000 0.551 47 F N 0.178 119.909 119.950 -0.364 0.000 2.668 47 F HA 0.461 4.989 4.527 0.000 0.000 0.301 47 F C -0.679 175.162 175.800 0.068 0.000 1.106 47 F CA -1.502 56.413 58.000 -0.140 0.000 1.289 47 F CB -0.390 38.428 39.000 -0.302 0.000 1.006 47 F HN 0.076 nan 8.300 nan 0.000 0.535 48 D N 0.355 120.645 120.400 -0.185 0.000 2.533 48 D HA 0.705 5.345 4.640 0.000 0.000 0.247 48 D C -1.104 175.203 176.300 0.011 0.000 1.056 48 D CA -0.656 53.306 54.000 -0.063 0.000 1.054 48 D CB 1.910 42.546 40.800 -0.275 0.000 1.400 48 D HN 0.137 nan 8.370 nan 0.000 0.533 49 L N -0.469 120.744 121.223 -0.016 0.000 2.445 49 L HA 0.530 4.870 4.340 0.000 0.000 0.262 49 L C -0.878 175.829 176.870 -0.271 0.000 0.974 49 L CA -1.022 53.758 54.840 -0.100 0.000 0.822 49 L CB 2.166 44.239 42.059 0.023 0.000 1.339 49 L HN 0.406 nan 8.230 nan 0.000 0.409 50 I N 1.550 121.877 120.570 -0.405 0.000 2.404 50 I HA 0.412 4.582 4.170 0.000 0.000 0.293 50 I C -1.215 174.598 176.117 -0.507 0.000 0.992 50 I CA -0.517 60.531 61.300 -0.420 0.000 1.149 50 I CB 1.565 39.345 38.000 -0.368 0.000 1.315 50 I HN 0.363 nan 8.210 nan 0.000 0.446 51 Y N 2.668 122.859 120.300 -0.181 0.000 2.429 51 Y HA 0.335 4.886 4.550 0.000 0.000 0.342 51 Y C 0.287 176.143 175.900 -0.073 0.000 1.004 51 Y CA -0.948 57.082 58.100 -0.117 0.000 1.075 51 Y CB 2.106 40.495 38.460 -0.119 0.000 1.214 51 Y HN 0.468 nan 8.280 nan 0.000 0.455 52 S N 3.369 119.127 115.700 0.097 0.000 2.473 52 S HA 0.597 5.068 4.470 0.000 0.000 0.312 52 S C -0.654 174.007 174.600 0.101 0.000 1.087 52 S CA -0.500 57.749 58.200 0.082 0.000 1.077 52 S CB -0.694 62.533 63.200 0.045 0.000 1.065 52 S HN 0.524 nan 8.310 nan 0.000 0.510 53 I N 2.784 123.426 120.570 0.120 0.000 2.382 53 I HA 0.369 4.539 4.170 0.000 0.000 0.285 53 I C -0.164 176.058 176.117 0.175 0.000 1.007 53 I CA -0.751 60.622 61.300 0.122 0.000 1.142 53 I CB 1.675 39.725 38.000 0.083 0.000 1.289 53 I HN 0.416 nan 8.210 nan 0.000 0.453 54 K N 4.722 125.161 120.400 0.064 0.000 2.143 54 K HA 0.151 4.471 4.320 0.000 0.000 0.272 54 K C -0.052 176.439 176.600 -0.181 0.000 1.001 54 K CA -0.304 55.960 56.287 -0.038 0.000 0.915 54 K CB 0.858 33.329 32.500 -0.049 0.000 1.047 54 K HN 0.370 nan 8.250 nan 0.000 0.458 55 D N 3.318 123.391 120.400 -0.546 0.000 2.545 55 D HA -0.010 4.630 4.640 0.000 0.000 0.227 55 D C 0.266 176.375 176.300 -0.319 0.000 1.150 55 D CA 0.057 53.645 54.000 -0.687 0.000 1.046 55 D CB 0.023 40.092 40.800 -1.218 0.000 1.098 55 D HN 0.687 nan 8.370 nan 0.000 0.502 56 T N 0.436 114.877 114.554 -0.189 0.000 2.849 56 T HA -0.237 4.113 4.350 0.000 0.000 0.270 56 T C 1.692 176.329 174.700 -0.106 0.000 1.066 56 T CA 1.024 63.053 62.100 -0.118 0.000 1.130 56 T CB 0.007 68.830 68.868 -0.075 0.000 0.864 56 T HN 0.370 nan 8.240 nan 0.000 0.481 57 K N 0.930 121.260 120.400 -0.116 0.000 2.116 57 K HA 0.125 4.445 4.320 0.000 0.000 0.203 57 K C 1.625 178.178 176.600 -0.079 0.000 1.052 57 K CA 0.914 57.153 56.287 -0.079 0.000 0.952 57 K CB 0.030 32.491 32.500 -0.065 0.000 0.729 57 K HN 0.436 nan 8.250 nan 0.000 0.446 58 L N -1.338 119.815 121.223 -0.116 0.000 3.174 58 L HA 0.301 4.641 4.340 0.000 0.000 0.283 58 L C 0.609 177.404 176.870 -0.124 0.000 1.187 58 L CA 0.108 54.891 54.840 -0.095 0.000 1.018 58 L CB 1.201 43.221 42.059 -0.065 0.000 1.433 58 L HN 0.338 nan 8.230 nan 0.000 0.593 59 G N 1.457 110.141 108.800 -0.192 0.000 2.273 59 G HA2 -0.292 3.669 3.960 0.000 0.000 0.280 59 G HA3 -0.292 3.669 3.960 0.000 0.000 0.280 59 G C 0.519 175.317 174.900 -0.170 0.000 1.047 59 G CA 0.573 45.559 45.100 -0.189 0.000 0.869 59 G HN 0.363 nan 8.290 nan 0.000 0.502 60 N N -0.788 117.782 118.700 -0.218 0.000 2.422 60 N HA 0.162 4.902 4.740 0.000 0.000 0.181 60 N C 0.421 176.011 175.510 0.133 0.000 1.080 60 N CA 1.367 54.392 53.050 -0.042 0.000 0.893 60 N CB 0.064 38.580 38.487 0.047 0.000 0.973 60 N HN 0.876 nan 8.380 nan 0.000 0.456 61 Y N -2.836 117.511 120.300 0.078 0.000 2.581 61 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 61 Y C -0.453 175.461 175.900 0.023 0.000 1.108 61 Y CA -1.168 56.974 58.100 0.071 0.000 1.033 61 Y CB 0.816 39.327 38.460 0.084 0.000 1.318 61 Y HN -0.303 nan 8.280 nan 0.000 0.459 62 D N -0.136 120.381 120.400 0.195 0.000 2.498 62 D HA 0.130 4.770 4.640 0.000 0.000 0.223 62 D C -0.654 175.742 176.300 0.161 0.000 1.125 62 D CA 0.318 54.391 54.000 0.121 0.000 0.835 62 D CB 0.745 41.575 40.800 0.051 0.000 1.086 62 D HN 0.531 nan 8.370 nan 0.000 0.510 63 N N 0.528 119.347 118.700 0.199 0.000 2.287 63 N HA 0.344 5.084 4.740 0.000 0.000 0.289 63 N C -1.327 174.263 175.510 0.134 0.000 1.066 63 N CA -0.305 52.845 53.050 0.168 0.000 0.841 63 N CB 3.566 42.180 38.487 0.212 0.000 1.599 63 N HN -0.256 nan 8.380 nan 0.000 0.476 64 V N 1.705 121.612 119.914 -0.013 0.000 2.483 64 V HA 0.405 4.526 4.120 0.000 0.000 0.297 64 V C 0.236 176.114 176.094 -0.360 0.000 1.027 64 V CA -0.814 61.363 62.300 -0.206 0.000 0.855 64 V CB 2.147 33.816 31.823 -0.256 0.000 0.995 64 V HN 0.526 nan 8.190 nan 0.000 0.424 65 R N 3.879 123.988 120.500 -0.651 0.000 2.221 65 R HA 0.590 4.931 4.340 0.000 0.000 0.327 65 R C -1.320 174.677 176.300 -0.505 0.000 1.033 65 R CA -0.288 55.327 56.100 -0.807 0.000 0.887 65 R CB 1.265 30.807 30.300 -1.263 0.000 1.057 65 R HN 0.537 nan 8.270 nan 0.000 0.455 66 V N 4.926 124.619 119.914 -0.368 0.000 2.350 66 V HA 0.211 4.331 4.120 0.000 0.000 0.276 66 V C 0.071 175.859 176.094 -0.509 0.000 1.028 66 V CA -0.471 61.578 62.300 -0.418 0.000 0.860 66 V CB 1.239 32.868 31.823 -0.323 0.000 0.990 66 V HN 0.782 nan 8.190 nan 0.000 0.453 67 E N 3.928 123.826 120.200 -0.504 0.000 2.191 67 E HA 0.595 4.946 4.350 0.000 0.000 0.278 67 E C -1.488 174.984 176.600 -0.212 0.000 0.972 67 E CA -0.493 55.751 56.400 -0.259 0.000 0.804 67 E CB 1.163 30.776 29.700 -0.145 0.000 1.110 67 E HN 0.487 nan 8.360 nan 0.000 0.394 68 F N 2.043 122.151 119.950 0.264 0.000 2.557 68 F HA 0.307 4.834 4.527 0.000 0.000 0.336 68 F C 1.508 177.422 175.800 0.190 0.000 1.058 68 F CA -0.833 57.305 58.000 0.230 0.000 0.988 68 F CB 1.022 40.139 39.000 0.195 0.000 1.275 68 F HN 0.433 nan 8.300 nan 0.000 0.488 69 K N 0.171 120.758 120.400 0.312 0.000 2.283 69 K HA -0.094 4.226 4.320 0.000 0.000 0.202 69 K C -0.390 176.226 176.600 0.027 0.000 1.048 69 K CA 1.193 57.539 56.287 0.098 0.000 0.948 69 K CB -0.125 32.418 32.500 0.072 0.000 0.742 69 K HN 0.841 nan 8.250 nan 0.000 0.458 70 N N -1.805 116.977 118.700 0.136 0.000 3.020 70 N HA 0.011 4.751 4.740 0.000 0.000 0.248 70 N C -0.289 175.350 175.510 0.214 0.000 1.480 70 N CA -0.886 52.235 53.050 0.118 0.000 0.874 70 N CB 0.907 39.437 38.487 0.072 0.000 1.433 70 N HN -0.211 nan 8.380 nan 0.000 0.530 71 K N -0.769 119.793 120.400 0.270 0.000 2.097 71 K HA -0.082 4.238 4.320 0.000 0.000 0.205 71 K C 0.217 176.879 176.600 0.104 0.000 1.050 71 K CA 1.480 57.940 56.287 0.287 0.000 0.938 71 K CB -0.228 32.471 32.500 0.331 0.000 0.718 71 K HN 0.485 nan 8.250 nan 0.000 0.442 72 D N 1.015 121.441 120.400 0.043 0.000 2.123 72 D HA -0.181 4.460 4.640 0.000 0.000 0.196 72 D C 1.902 178.123 176.300 -0.131 0.000 0.992 72 D CA 1.054 55.031 54.000 -0.039 0.000 0.833 72 D CB -0.075 40.701 40.800 -0.040 0.000 0.954 72 D HN 0.235 nan 8.370 nan 0.000 0.455 73 L N 0.338 121.470 121.223 -0.152 0.000 2.056 73 L HA -0.107 4.233 4.340 0.000 0.000 0.207 73 L C 2.486 179.007 176.870 -0.581 0.000 1.078 73 L CA 1.046 55.655 54.840 -0.384 0.000 0.749 73 L CB -0.308 41.514 42.059 -0.396 0.000 0.901 73 L HN -0.027 nan 8.230 nan 0.000 0.433 74 A N -0.282 122.330 122.820 -0.347 0.000 1.933 74 A HA -0.223 4.098 4.320 0.000 0.000 0.218 74 A C 1.894 179.428 177.584 -0.084 0.000 1.175 74 A CA 1.893 53.850 52.037 -0.133 0.000 0.628 74 A CB -0.474 18.611 19.000 0.141 0.000 0.814 74 A HN 0.340 nan 8.150 nan 0.000 0.444 75 D N -0.465 119.884 120.400 -0.085 0.000 2.144 75 D HA -0.138 4.503 4.640 0.000 0.000 0.199 75 D C 1.858 178.068 176.300 -0.150 0.000 0.984 75 D CA 1.427 55.380 54.000 -0.078 0.000 0.834 75 D CB -0.225 40.540 40.800 -0.058 0.000 0.955 75 D HN 0.605 nan 8.370 nan 0.000 0.465 76 K N -0.397 119.833 120.400 -0.284 0.000 2.097 76 K HA -0.163 4.157 4.320 0.000 0.000 0.206 76 K C 1.202 177.517 176.600 -0.475 0.000 1.049 76 K CA 1.114 57.129 56.287 -0.454 0.000 0.933 76 K CB -0.004 32.053 32.500 -0.738 0.000 0.717 76 K HN 0.171 nan 8.250 nan 0.000 0.442 77 Y N 0.538 120.780 120.300 -0.097 0.000 2.449 77 Y HA 0.208 4.758 4.550 -0.000 0.000 0.254 77 Y C 0.250 176.154 175.900 0.007 0.000 1.140 77 Y CA -0.265 57.826 58.100 -0.015 0.000 1.272 77 Y CB 0.266 38.746 38.460 0.033 0.000 1.114 77 Y HN -0.113 nan 8.280 nan 0.000 0.525 78 K N 1.586 122.032 120.400 0.075 0.000 2.484 78 K HA -0.101 4.219 4.320 0.000 0.000 0.280 78 K C -0.015 176.582 176.600 -0.004 0.000 1.013 78 K CA 0.786 57.084 56.287 0.020 0.000 1.029 78 K CB 0.097 32.590 32.500 -0.012 0.000 0.902 78 K HN 0.262 nan 8.250 nan 0.000 0.481 79 D N 0.937 121.305 120.400 -0.052 0.000 2.978 79 D HA -0.150 4.490 4.640 0.000 0.000 0.205 79 D C -0.783 175.484 176.300 -0.055 0.000 1.093 79 D CA 1.329 55.284 54.000 -0.075 0.000 1.006 79 D CB -0.396 40.379 40.800 -0.042 0.000 1.116 79 D HN 0.432 nan 8.370 nan 0.000 0.419 80 K N -0.442 119.965 120.400 0.011 0.000 2.095 80 K HA 0.477 4.797 4.320 0.000 0.000 0.252 80 K C -0.331 176.303 176.600 0.058 0.000 0.977 80 K CA -0.504 55.835 56.287 0.087 0.000 0.900 80 K CB 0.461 33.060 32.500 0.166 0.000 1.060 80 K HN -0.059 nan 8.250 nan 0.000 0.449 81 Y N 0.649 121.029 120.300 0.135 0.000 2.336 81 Y HA 0.343 4.893 4.550 0.001 0.000 0.335 81 Y C 0.412 176.412 175.900 0.167 0.000 1.046 81 Y CA -0.329 57.845 58.100 0.124 0.000 1.198 81 Y CB 0.899 39.396 38.460 0.062 0.000 1.182 81 Y HN 0.254 nan 8.280 nan 0.000 0.502 82 V N -0.424 119.642 119.914 0.253 0.000 3.141 82 V HA 0.667 4.787 4.120 0.000 0.000 0.312 82 V C -1.140 175.029 176.094 0.125 0.000 1.157 82 V CA -1.113 61.291 62.300 0.173 0.000 1.041 82 V CB 2.414 34.272 31.823 0.057 0.000 1.071 82 V HN 0.491 nan 8.190 nan 0.000 0.441 83 D N 0.974 121.430 120.400 0.093 0.000 2.185 83 D HA 0.700 5.340 4.640 0.000 0.000 0.247 83 D C -0.707 175.562 176.300 -0.052 0.000 1.027 83 D CA -0.111 53.928 54.000 0.067 0.000 0.861 83 D CB 2.109 42.992 40.800 0.137 0.000 1.202 83 D HN 0.574 nan 8.370 nan 0.000 0.453 84 V N 2.211 122.071 119.914 -0.090 0.000 2.540 84 V HA 0.547 4.667 4.120 0.000 0.000 0.302 84 V C -0.920 175.158 176.094 -0.028 0.000 1.035 84 V CA -0.860 61.339 62.300 -0.167 0.000 0.873 84 V CB 1.646 33.237 31.823 -0.386 0.000 0.992 84 V HN 0.429 nan 8.190 nan 0.000 0.428 85 F N 2.860 122.723 119.950 -0.144 0.000 2.588 85 F HA 0.865 5.393 4.527 0.001 0.000 0.318 85 F C 0.102 175.816 175.800 -0.143 0.000 1.155 85 F CA 0.216 58.157 58.000 -0.098 0.000 0.967 85 F CB 1.980 40.951 39.000 -0.048 0.000 1.236 85 F HN 0.801 nan 8.300 nan 0.000 0.455 86 G N 2.448 111.085 108.800 -0.271 0.000 2.349 86 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 86 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 86 G C -2.175 172.572 174.900 -0.256 0.000 1.380 86 G CA -0.284 44.729 45.100 -0.145 0.000 0.811 86 G HN 0.963 nan 8.290 nan 0.000 0.519 87 A N 0.737 123.488 122.820 -0.114 0.000 2.274 87 A HA 0.684 5.004 4.320 0.000 0.000 0.309 87 A C 0.260 177.836 177.584 -0.014 0.000 1.226 87 A CA -0.544 51.453 52.037 -0.066 0.000 0.853 87 A CB 0.141 19.152 19.000 0.018 0.000 1.146 87 A HN 1.088 nan 8.150 nan 0.000 0.518 88 N N 1.142 119.788 118.700 -0.090 0.000 2.432 88 N HA 0.656 5.396 4.740 0.000 0.000 0.292 88 N C -0.986 174.474 175.510 -0.083 0.000 1.193 88 N CA -0.353 52.586 53.050 -0.185 0.000 0.878 88 N CB 1.383 39.583 38.487 -0.479 0.000 1.252 88 N HN 0.614 nan 8.380 nan 0.000 0.520 89 Y N -2.873 117.247 120.300 -0.300 0.000 2.605 89 Y HA 0.582 5.132 4.550 0.000 0.000 0.343 89 Y C -0.627 175.067 175.900 -0.342 0.000 1.036 89 Y CA -1.056 56.937 58.100 -0.179 0.000 1.065 89 Y CB 0.992 39.457 38.460 0.008 0.000 1.288 89 Y HN 0.463 nan 8.280 nan 0.000 0.481 90 Y N -0.814 119.593 120.300 0.179 0.000 2.784 90 Y HA 0.049 4.599 4.550 0.001 0.000 0.267 90 Y C 1.884 177.910 175.900 0.209 0.000 1.117 90 Y CA 0.230 58.388 58.100 0.097 0.000 1.231 90 Y CB -0.477 38.054 38.460 0.118 0.000 1.441 90 Y HN 0.730 nan 8.280 nan 0.000 0.469 91 Y N 1.811 122.318 120.300 0.345 0.000 2.224 91 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 91 Y C 1.311 177.339 175.900 0.213 0.000 1.146 91 Y CA 1.812 60.050 58.100 0.230 0.000 1.182 91 Y CB -0.226 38.345 38.460 0.185 0.000 0.983 91 Y HN 0.176 nan 8.280 nan 0.000 0.524 92 Q N -0.923 118.934 119.800 0.096 0.000 2.220 92 Q HA 0.155 4.495 4.340 0.000 0.000 0.205 92 Q C -0.169 175.973 176.000 0.237 0.000 0.865 92 Q CA -0.236 55.571 55.803 0.007 0.000 0.960 92 Q CB 0.283 29.037 28.738 0.028 0.000 1.097 92 Q HN 0.329 nan 8.270 nan 0.000 0.493 93 c N 1.265 119.973 118.600 0.179 0.000 2.415 93 c HA 0.502 5.073 4.570 0.000 0.000 0.369 93 c C -0.818 173.331 174.090 0.098 0.000 1.279 93 c CA -0.313 56.040 56.329 0.040 0.000 1.886 93 c CB -0.700 41.665 42.510 -0.241 0.000 2.468 93 c HN 0.474 nan 8.230 nan 0.000 0.553 94 Y N 6.487 126.781 120.300 -0.011 0.000 2.513 94 Y HA 0.780 5.331 4.550 0.001 0.000 0.340 94 Y C -0.998 174.833 175.900 -0.116 0.000 1.055 94 Y CA -1.275 56.749 58.100 -0.127 0.000 1.020 94 Y CB 1.388 39.795 38.460 -0.088 0.000 1.301 94 Y HN 0.794 nan 8.280 nan 0.000 0.453 95 F N 1.475 120.438 119.950 -1.645 0.000 2.741 95 F HA 0.727 5.254 4.527 0.001 0.000 0.311 95 F C -1.365 173.284 175.800 -1.918 0.000 1.149 95 F CA -1.047 55.729 58.000 -2.039 0.000 0.930 95 F CB 1.003 39.295 39.000 -1.180 0.000 1.312 95 F HN 0.439 nan 8.300 nan 0.000 0.450 96 S N 0.740 115.486 115.700 -1.590 0.000 2.532 96 S HA 0.853 5.323 4.470 0.000 0.000 0.301 96 S C -0.863 173.623 174.600 -0.190 0.000 1.083 96 S CA -0.027 57.802 58.200 -0.618 0.000 1.025 96 S CB 1.463 64.550 63.200 -0.189 0.000 1.056 96 S HN 1.237 nan 8.310 nan 0.000 0.494 97 K N 1.001 121.348 120.400 -0.087 0.000 2.159 97 K HA 0.729 5.049 4.320 0.000 0.000 0.266 97 K C 0.126 176.741 176.600 0.025 0.000 0.975 97 K CA -0.438 55.856 56.287 0.012 0.000 0.865 97 K CB 0.296 32.801 32.500 0.007 0.000 1.087 97 K HN 1.085 nan 8.250 nan 0.000 0.446 98 K N 1.490 121.914 120.400 0.040 0.000 2.518 98 K HA 0.499 4.819 4.320 0.000 0.000 0.244 98 K C 1.000 177.607 176.600 0.012 0.000 1.232 98 K CA 0.419 56.727 56.287 0.035 0.000 1.189 98 K CB -0.829 31.695 32.500 0.040 0.000 1.737 98 K HN 1.107 nan 8.250 nan 0.000 0.333 99 T N -0.359 114.200 114.554 0.007 0.000 3.206 99 T HA 0.374 4.725 4.350 0.000 0.000 0.253 99 T C 1.078 175.779 174.700 0.002 0.000 1.042 99 T CA 0.833 62.933 62.100 -0.000 0.000 0.931 99 T CB -1.205 67.660 68.868 -0.004 0.000 1.029 99 T HN 1.695 nan 8.240 nan 0.000 0.564 100 N N -0.370 118.334 118.700 0.007 0.000 2.708 100 N HA 0.249 4.990 4.740 0.000 0.000 0.255 100 N C 0.973 176.486 175.510 0.006 0.000 1.046 100 N CA 1.654 54.708 53.050 0.007 0.000 0.715 100 N CB -2.546 35.943 38.487 0.004 0.000 0.895 100 N HN 2.060 nan 8.380 nan 0.000 0.545 101 D N -4.063 116.341 120.400 0.007 0.000 2.837 101 D HA 0.460 5.101 4.640 0.000 0.000 0.195 101 D C 1.511 177.812 176.300 0.002 0.000 1.033 101 D CA 2.729 56.732 54.000 0.006 0.000 1.021 101 D CB -2.572 38.231 40.800 0.006 0.000 1.101 101 D HN 2.878 nan 8.370 nan 0.000 0.431 102 I N -3.354 117.216 120.570 0.001 0.000 3.236 102 I HA 0.267 4.437 4.170 0.000 0.000 0.136 102 I C 1.077 177.192 176.117 -0.002 0.000 0.940 102 I CA 3.249 64.548 61.300 -0.002 0.000 2.735 102 I CB -1.392 36.605 38.000 -0.004 0.000 0.949 102 I HN 2.737 nan 8.210 nan 0.000 0.350 103 N N -1.439 117.259 118.700 -0.003 0.000 3.378 103 N HA 1.024 5.764 4.740 0.000 0.000 0.294 103 N C 1.362 176.870 175.510 -0.004 0.000 1.544 103 N CA 1.159 54.208 53.050 -0.003 0.000 0.872 103 N CB 0.402 38.888 38.487 -0.002 0.000 1.670 103 N HN 3.026 nan 8.380 nan 0.000 0.551 104 S N -2.238 113.460 115.700 -0.003 0.000 3.561 104 S HA 0.223 4.693 4.470 0.000 0.000 0.318 104 S C 1.551 176.148 174.600 -0.005 0.000 1.181 104 S CA 2.236 60.433 58.200 -0.004 0.000 0.916 104 S CB -2.897 60.301 63.200 -0.003 0.000 0.966 104 S HN 3.006 nan 8.310 nan 0.000 0.550 105 H N -2.550 116.517 119.070 -0.006 0.000 2.591 105 H HA 0.308 4.864 4.556 0.000 0.000 0.325 105 H C 1.948 177.271 175.328 -0.009 0.000 1.096 105 H CA 1.883 57.926 56.048 -0.007 0.000 1.108 105 H CB -2.723 27.035 29.762 -0.007 0.000 1.590 105 H HN 2.559 nan 8.280 nan 0.000 0.399 106 Q N 0.392 120.186 119.800 -0.010 0.000 2.156 106 Q HA 0.137 4.478 4.340 0.000 0.000 0.211 106 Q C 3.156 179.146 176.000 -0.017 0.000 0.995 106 Q CA 3.378 59.173 55.803 -0.013 0.000 0.877 106 Q CB -1.697 27.032 28.738 -0.015 0.000 0.920 106 Q HN 2.838 nan 8.270 nan 0.000 0.416 107 T N 1.434 115.977 114.554 -0.018 0.000 2.161 107 T HA 0.003 4.353 4.350 0.000 0.000 0.359 107 T C 0.639 175.325 174.700 -0.022 0.000 0.876 107 T CA 2.704 64.792 62.100 -0.020 0.000 1.545 107 T CB -0.998 67.861 68.868 -0.015 0.000 1.145 107 T HN 2.057 nan 8.240 nan 0.000 0.411 108 D N -2.642 117.744 120.400 -0.023 0.000 2.733 108 D HA 0.057 4.698 4.640 0.000 0.000 0.228 108 D C 0.034 176.320 176.300 -0.024 0.000 1.182 108 D CA 2.109 56.095 54.000 -0.022 0.000 0.620 108 D CB -2.196 38.594 40.800 -0.017 0.000 1.027 108 D HN 1.400 nan 8.370 nan 0.000 0.415 109 K N 0.693 121.071 120.400 -0.035 0.000 2.276 109 K HA 0.537 4.857 4.320 0.000 0.000 0.283 109 K C 0.515 177.093 176.600 -0.037 0.000 1.044 109 K CA -0.462 55.805 56.287 -0.035 0.000 0.944 109 K CB 0.550 33.018 32.500 -0.054 0.000 1.012 109 K HN 0.421 nan 8.250 nan 0.000 0.472 110 R N 1.902 122.405 120.500 0.004 0.000 2.295 110 R HA 0.304 4.644 4.340 0.000 0.000 0.324 110 R C -0.589 175.761 176.300 0.083 0.000 0.968 110 R CA -0.545 55.579 56.100 0.040 0.000 0.837 110 R CB 1.239 31.580 30.300 0.068 0.000 1.133 110 R HN 0.676 nan 8.270 nan 0.000 0.450 111 K N 1.029 121.447 120.400 0.031 0.000 2.156 111 K HA 0.467 4.787 4.320 0.000 0.000 0.254 111 K C -0.316 176.314 176.600 0.050 0.000 0.950 111 K CA -0.543 55.738 56.287 -0.009 0.000 0.849 111 K CB 2.274 34.526 32.500 -0.413 0.000 1.100 111 K HN 0.347 nan 8.250 nan 0.000 0.434 112 T N 0.249 114.780 114.554 -0.038 0.000 2.816 112 T HA 0.549 4.899 4.350 0.000 0.000 0.299 112 T C -1.490 172.952 174.700 -0.431 0.000 1.230 112 T CA -0.471 61.385 62.100 -0.406 0.000 1.007 112 T CB 0.911 69.324 68.868 -0.758 0.000 1.289 112 T HN 0.695 nan 8.240 nan 0.000 0.508 113 c N 2.970 121.117 118.600 -0.756 0.000 2.898 113 c HA 0.940 5.510 4.570 0.000 0.000 0.304 113 c C -0.363 173.255 174.090 -0.787 0.000 1.237 113 c CA -0.741 55.092 56.329 -0.827 0.000 1.529 113 c CB 0.952 42.789 42.510 -1.122 0.000 2.021 113 c HN 1.062 nan 8.230 nan 0.000 0.474 114 M N 0.810 120.087 119.600 -0.537 0.000 3.008 114 M HA 0.687 5.167 4.480 0.000 0.000 0.271 114 M C -2.280 173.783 176.300 -0.394 0.000 1.265 114 M CA -0.694 54.439 55.300 -0.279 0.000 0.817 114 M CB 1.786 34.240 32.600 -0.243 0.000 1.638 114 M HN 0.558 nan 8.290 nan 0.000 0.479 115 Y N 0.258 120.550 120.300 -0.013 0.000 2.409 115 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 115 Y C 0.897 176.728 175.900 -0.115 0.000 0.973 115 Y CA 0.515 58.577 58.100 -0.064 0.000 1.064 115 Y CB 1.896 40.384 38.460 0.046 0.000 1.207 115 Y HN 1.146 nan 8.280 nan 0.000 0.452 116 G N 1.611 110.325 108.800 -0.144 0.000 2.582 116 G HA2 0.048 4.008 3.960 0.000 0.000 0.288 116 G HA3 0.048 4.008 3.960 0.000 0.000 0.288 116 G C 0.909 175.760 174.900 -0.082 0.000 1.247 116 G CA 0.388 45.451 45.100 -0.062 0.000 0.972 116 G HN 1.979 nan 8.290 nan 0.000 0.557 117 G N -3.141 105.657 108.800 -0.002 0.000 2.143 117 G HA2 0.121 4.082 3.960 0.000 0.000 0.249 117 G HA3 0.121 4.082 3.960 0.000 0.000 0.249 117 G C 0.270 175.138 174.900 -0.053 0.000 0.981 117 G CA 0.983 46.066 45.100 -0.028 0.000 0.665 117 G HN 1.858 nan 8.290 nan 0.000 0.528 118 V N 1.424 121.299 119.914 -0.065 0.000 2.459 118 V HA 0.839 4.959 4.120 0.000 0.000 0.295 118 V C 0.440 176.362 176.094 -0.287 0.000 1.029 118 V CA 0.220 62.390 62.300 -0.217 0.000 0.874 118 V CB 1.860 33.516 31.823 -0.278 0.000 0.985 118 V HN 0.819 nan 8.190 nan 0.000 0.438 119 T N 0.713 115.150 114.554 -0.196 0.000 2.900 119 T HA 0.572 4.922 4.350 0.000 0.000 0.295 119 T C -0.587 174.124 174.700 0.018 0.000 1.044 119 T CA -0.926 61.134 62.100 -0.066 0.000 0.995 119 T CB 1.723 70.596 68.868 0.008 0.000 1.072 119 T HN 0.592 nan 8.240 nan 0.000 0.473 120 E N 0.906 121.204 120.200 0.164 0.000 2.442 120 E HA 0.014 4.364 4.350 0.000 0.000 0.262 120 E C 0.579 177.277 176.600 0.163 0.000 1.004 120 E CA -0.008 56.520 56.400 0.213 0.000 0.928 120 E CB 0.729 30.563 29.700 0.224 0.000 0.937 120 E HN 0.813 nan 8.360 nan 0.000 0.446 121 H N 2.939 122.082 119.070 0.122 0.000 2.317 121 H HA -0.008 4.548 4.556 0.001 0.000 0.304 121 H C 0.202 175.577 175.328 0.080 0.000 1.067 121 H CA 0.907 57.014 56.048 0.098 0.000 1.352 121 H CB 0.379 30.214 29.762 0.121 0.000 1.398 121 H HN 0.314 nan 8.280 nan 0.000 0.510 122 N N 0.309 119.112 118.700 0.172 0.000 2.483 122 N HA 0.116 4.856 4.740 0.000 0.000 0.264 122 N C 1.069 176.588 175.510 0.014 0.000 1.197 122 N CA 1.295 54.398 53.050 0.088 0.000 0.927 122 N CB 0.848 39.414 38.487 0.133 0.000 1.065 122 N HN 0.784 nan 8.380 nan 0.000 0.461 123 G N 2.155 110.941 108.800 -0.024 0.000 2.225 123 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 123 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 123 G C 0.663 175.543 174.900 -0.033 0.000 0.988 123 G CA 0.284 45.376 45.100 -0.015 0.000 0.625 123 G HN 0.680 nan 8.290 nan 0.000 0.527 124 N N -0.005 118.651 118.700 -0.073 0.000 2.203 124 N HA 0.075 4.815 4.740 0.000 0.000 0.207 124 N C -0.140 175.321 175.510 -0.083 0.000 1.130 124 N CA -0.091 52.924 53.050 -0.058 0.000 0.861 124 N CB 0.062 38.528 38.487 -0.035 0.000 1.005 124 N HN 0.310 nan 8.380 nan 0.000 0.507 125 Q N 1.247 120.976 119.800 -0.119 0.000 2.256 125 Q HA 0.306 4.646 4.340 0.000 0.000 0.254 125 Q C -0.196 175.778 176.000 -0.044 0.000 0.916 125 Q CA -0.196 55.545 55.803 -0.102 0.000 0.932 125 Q CB 2.242 30.894 28.738 -0.144 0.000 1.207 125 Q HN 0.275 nan 8.270 nan 0.000 0.426 126 L N 2.039 123.250 121.223 -0.019 0.000 2.375 126 L HA 0.181 4.522 4.340 0.000 0.000 0.271 126 L C 1.094 177.967 176.870 0.004 0.000 1.107 126 L CA -0.566 54.271 54.840 -0.006 0.000 0.806 126 L CB 0.639 42.699 42.059 0.002 0.000 1.146 126 L HN 0.498 nan 8.230 nan 0.000 0.447 127 D N 0.858 121.257 120.400 -0.001 0.000 2.144 127 D HA -0.028 4.612 4.640 0.000 0.000 0.200 127 D C 0.239 176.548 176.300 0.015 0.000 0.978 127 D CA 1.521 55.525 54.000 0.007 0.000 0.833 127 D CB 0.294 41.092 40.800 -0.003 0.000 0.961 127 D HN 0.410 nan 8.370 nan 0.000 0.470 128 K N 0.103 120.499 120.400 -0.006 0.000 2.375 128 K HA 0.222 4.543 4.320 0.000 0.000 0.249 128 K C -0.684 175.898 176.600 -0.029 0.000 0.942 128 K CA -0.971 55.298 56.287 -0.029 0.000 0.806 128 K CB 2.234 34.665 32.500 -0.115 0.000 1.227 128 K HN -0.075 nan 8.250 nan 0.000 0.430 129 Y N 0.146 120.455 120.300 0.015 0.000 2.652 129 Y HA 0.109 4.660 4.550 0.002 0.000 0.344 129 Y C -0.014 175.890 175.900 0.007 0.000 1.254 129 Y CA -0.543 57.565 58.100 0.014 0.000 1.480 129 Y CB 0.470 38.944 38.460 0.023 0.000 1.345 129 Y HN 0.481 nan 8.280 nan 0.000 0.617 130 R N 2.150 122.740 120.500 0.151 0.000 2.460 130 R HA 0.542 4.882 4.340 0.000 0.000 0.303 130 R C -1.166 175.239 176.300 0.174 0.000 0.968 130 R CA -0.590 55.551 56.100 0.069 0.000 0.889 130 R CB 1.126 31.447 30.300 0.034 0.000 1.123 130 R HN 0.883 nan 8.270 nan 0.000 0.455 131 S N 4.049 119.825 115.700 0.127 0.000 2.489 131 S HA 0.502 4.972 4.470 0.000 0.000 0.291 131 S C -0.427 174.194 174.600 0.034 0.000 1.151 131 S CA -0.561 57.713 58.200 0.124 0.000 1.082 131 S CB 0.943 64.226 63.200 0.138 0.000 1.019 131 S HN 0.469 nan 8.310 nan 0.000 0.492 132 I N 2.196 122.767 120.570 0.001 0.000 2.436 132 I HA 0.269 4.440 4.170 0.000 0.000 0.289 132 I C 0.029 176.073 176.117 -0.121 0.000 1.010 132 I CA -0.388 60.885 61.300 -0.045 0.000 1.098 132 I CB 2.108 40.091 38.000 -0.028 0.000 1.266 132 I HN 0.421 nan 8.210 nan 0.000 0.434 133 T N 5.482 119.951 114.554 -0.142 0.000 2.869 133 T HA 0.384 4.734 4.350 0.000 0.000 0.295 133 T C -0.127 174.378 174.700 -0.325 0.000 0.987 133 T CA -0.327 61.637 62.100 -0.227 0.000 1.109 133 T CB 1.192 69.958 68.868 -0.170 0.000 0.932 133 T HN 0.187 nan 8.240 nan 0.000 0.518 134 V N 5.108 124.692 119.914 -0.550 0.000 2.384 134 V HA 0.421 4.542 4.120 0.000 0.000 0.287 134 V C 0.274 176.019 176.094 -0.582 0.000 1.020 134 V CA -0.848 61.050 62.300 -0.670 0.000 0.850 134 V CB 1.313 32.417 31.823 -1.198 0.000 0.987 134 V HN 0.721 nan 8.190 nan 0.000 0.436 135 R N 3.339 123.583 120.500 -0.428 0.000 2.294 135 R HA 0.652 4.993 4.340 0.000 0.000 0.319 135 R C -1.130 174.860 176.300 -0.518 0.000 0.984 135 R CA -0.555 55.272 56.100 -0.456 0.000 0.861 135 R CB 1.965 32.025 30.300 -0.399 0.000 1.104 135 R HN 0.531 nan 8.270 nan 0.000 0.451 136 V N 4.974 124.581 119.914 -0.512 0.000 2.394 136 V HA 0.366 4.487 4.120 0.000 0.000 0.282 136 V C -0.555 175.190 176.094 -0.582 0.000 1.031 136 V CA -0.581 61.472 62.300 -0.412 0.000 0.881 136 V CB 0.875 32.593 31.823 -0.175 0.000 0.982 136 V HN 0.520 nan 8.190 nan 0.000 0.451 137 F N 2.570 122.274 119.950 -0.409 0.000 2.427 137 F HA 0.521 5.048 4.527 0.000 0.000 0.346 137 F C 0.592 176.283 175.800 -0.182 0.000 1.120 137 F CA -0.584 57.235 58.000 -0.302 0.000 1.033 137 F CB 1.355 40.113 39.000 -0.403 0.000 1.126 137 F HN 0.454 nan 8.300 nan 0.000 0.462 138 E N 2.898 123.131 120.200 0.055 0.000 2.129 138 E HA 0.196 4.546 4.350 0.000 0.000 0.268 138 E C -0.898 175.774 176.600 0.119 0.000 0.900 138 E CA -0.577 55.873 56.400 0.083 0.000 0.755 138 E CB 0.906 30.665 29.700 0.099 0.000 1.117 138 E HN 0.529 nan 8.360 nan 0.000 0.410 139 D N 2.949 123.427 120.400 0.131 0.000 2.737 139 D HA -0.233 4.407 4.640 0.000 0.000 0.233 139 D C 0.889 177.261 176.300 0.120 0.000 1.155 139 D CA 1.622 55.690 54.000 0.114 0.000 0.667 139 D CB -1.126 39.729 40.800 0.092 0.000 1.060 139 D HN 1.012 nan 8.370 nan 0.000 0.427 140 G N -0.903 108.001 108.800 0.173 0.000 2.195 140 G HA2 -0.330 3.631 3.960 0.000 0.000 0.246 140 G HA3 -0.330 3.631 3.960 0.000 0.000 0.246 140 G C 0.246 175.314 174.900 0.280 0.000 0.984 140 G CA 0.467 45.680 45.100 0.189 0.000 0.633 140 G HN 0.462 nan 8.290 nan 0.000 0.525 141 K N 0.437 120.971 120.400 0.225 0.000 2.182 141 K HA 0.430 4.750 4.320 0.000 0.000 0.262 141 K C -0.577 176.040 176.600 0.030 0.000 0.957 141 K CA -0.883 55.499 56.287 0.158 0.000 0.842 141 K CB 1.207 33.749 32.500 0.070 0.000 1.099 141 K HN 0.090 nan 8.250 nan 0.000 0.438 142 N N 3.980 122.598 118.700 -0.138 0.000 2.448 142 N HA 0.074 4.814 4.740 0.000 0.000 0.250 142 N C -0.052 175.297 175.510 -0.268 0.000 1.136 142 N CA 0.032 52.770 53.050 -0.520 0.000 0.953 142 N CB 0.183 38.220 38.487 -0.750 0.000 1.251 142 N HN 0.573 nan 8.380 nan 0.000 0.502 143 L N 1.880 122.979 121.223 -0.206 0.000 2.616 143 L HA 0.340 4.681 4.340 0.000 0.000 0.229 143 L C -0.178 176.634 176.870 -0.096 0.000 1.110 143 L CA -0.080 54.695 54.840 -0.109 0.000 0.884 143 L CB 0.158 42.185 42.059 -0.053 0.000 1.115 143 L HN 0.408 nan 8.230 nan 0.000 0.481 144 L N -1.028 120.114 121.223 -0.135 0.000 2.526 144 L HA 0.570 4.910 4.340 0.000 0.000 0.263 144 L C -1.168 175.641 176.870 -0.100 0.000 0.943 144 L CA 0.090 54.894 54.840 -0.061 0.000 0.859 144 L CB 2.295 44.363 42.059 0.015 0.000 1.313 144 L HN -0.212 nan 8.230 nan 0.000 0.406 145 S N 3.854 119.521 115.700 -0.055 0.000 2.548 145 S HA 0.934 5.404 4.470 0.000 0.000 0.286 145 S C -1.230 173.370 174.600 -0.000 0.000 1.098 145 S CA -0.400 57.731 58.200 -0.116 0.000 0.930 145 S CB 1.609 64.699 63.200 -0.183 0.000 1.070 145 S HN 0.677 nan 8.310 nan 0.000 0.480 146 F N -0.930 118.860 119.950 -0.267 0.000 2.741 146 F HA 0.695 5.222 4.527 0.000 0.000 0.313 146 F C -1.562 174.069 175.800 -0.282 0.000 1.153 146 F CA -0.989 56.807 58.000 -0.340 0.000 0.931 146 F CB 0.865 39.448 39.000 -0.696 0.000 1.335 146 F HN 0.317 nan 8.300 nan 0.000 0.460 147 D N 1.538 121.886 120.400 -0.086 0.000 2.252 147 D HA 0.569 5.210 4.640 0.000 0.000 0.245 147 D C -0.730 175.565 176.300 -0.009 0.000 1.009 147 D CA -0.224 53.702 54.000 -0.123 0.000 0.870 147 D CB 2.723 43.503 40.800 -0.033 0.000 1.251 147 D HN 0.661 nan 8.370 nan 0.000 0.460 148 V N -0.677 119.211 119.914 -0.043 0.000 2.881 148 V HA 0.681 4.801 4.120 0.000 0.000 0.316 148 V C -0.723 175.389 176.094 0.030 0.000 1.070 148 V CA -0.713 61.608 62.300 0.035 0.000 0.976 148 V CB 1.945 33.797 31.823 0.049 0.000 1.038 148 V HN 0.409 nan 8.190 nan 0.000 0.446 149 Q N 0.610 120.427 119.800 0.029 0.000 2.375 149 Q HA 0.764 5.105 4.340 0.000 0.000 0.271 149 Q C -0.673 175.347 176.000 0.032 0.000 1.074 149 Q CA -0.284 55.548 55.803 0.049 0.000 0.808 149 Q CB 2.335 31.039 28.738 -0.058 0.000 1.327 149 Q HN 1.055 nan 8.270 nan 0.000 0.441 150 T N 0.133 114.728 114.554 0.068 0.000 2.883 150 T HA 0.437 4.788 4.350 0.000 0.000 0.301 150 T C -0.825 173.922 174.700 0.078 0.000 1.158 150 T CA -0.486 61.632 62.100 0.030 0.000 1.007 150 T CB 1.070 69.922 68.868 -0.028 0.000 1.186 150 T HN 0.630 nan 8.240 nan 0.000 0.499 151 N N 0.970 119.706 118.700 0.061 0.000 2.238 151 N HA 0.288 5.028 4.740 0.000 0.000 0.222 151 N C -0.664 174.861 175.510 0.026 0.000 1.133 151 N CA -0.107 52.983 53.050 0.067 0.000 0.854 151 N CB 0.491 39.027 38.487 0.081 0.000 1.041 151 N HN 0.336 nan 8.380 nan 0.000 0.510 152 K N 0.218 120.624 120.400 0.010 0.000 2.159 152 K HA 0.311 4.631 4.320 0.000 0.000 0.266 152 K C 0.440 177.039 176.600 -0.002 0.000 0.975 152 K CA -0.543 55.740 56.287 -0.006 0.000 0.865 152 K CB 2.020 34.513 32.500 -0.012 0.000 1.087 152 K HN -0.048 nan 8.250 nan 0.000 0.446 153 K N 1.278 121.675 120.400 -0.005 0.000 2.007 153 K HA -0.017 4.303 4.320 0.000 0.000 0.206 153 K C 0.146 176.751 176.600 0.009 0.000 1.047 153 K CA 1.100 57.388 56.287 0.001 0.000 0.937 153 K CB 0.180 32.679 32.500 -0.001 0.000 0.718 153 K HN 0.247 nan 8.250 nan 0.000 0.438 154 K N 1.607 122.013 120.400 0.011 0.000 2.235 154 K HA 0.304 4.624 4.320 0.000 0.000 0.266 154 K C -0.927 175.680 176.600 0.012 0.000 0.980 154 K CA -0.391 55.908 56.287 0.019 0.000 0.849 154 K CB 2.056 34.575 32.500 0.031 0.000 1.098 154 K HN -0.132 nan 8.250 nan 0.000 0.445 155 V N 2.255 122.174 119.914 0.007 0.000 2.735 155 V HA 0.394 4.514 4.120 0.000 0.000 0.310 155 V C -0.249 175.837 176.094 -0.013 0.000 1.061 155 V CA -0.589 61.702 62.300 -0.015 0.000 0.913 155 V CB 2.117 33.921 31.823 -0.030 0.000 1.005 155 V HN 0.955 nan 8.190 nan 0.000 0.428 156 T N 3.724 118.263 114.554 -0.025 0.000 2.918 156 T HA 0.451 4.801 4.350 0.000 0.000 0.302 156 T C 1.327 176.005 174.700 -0.037 0.000 1.045 156 T CA 0.208 62.299 62.100 -0.014 0.000 1.114 156 T CB 1.439 70.304 68.868 -0.005 0.000 0.965 156 T HN 1.288 nan 8.240 nan 0.000 0.540 157 A N 1.223 124.015 122.820 -0.046 0.000 1.978 157 A HA -0.159 4.161 4.320 0.000 0.000 0.220 157 A C 2.412 180.013 177.584 0.029 0.000 1.170 157 A CA 1.935 53.873 52.037 -0.166 0.000 0.636 157 A CB -1.085 17.789 19.000 -0.210 0.000 0.810 157 A HN 1.012 nan 8.150 nan 0.000 0.448 158 Q N -0.338 119.451 119.800 -0.018 0.000 2.061 158 Q HA -0.279 4.062 4.340 0.000 0.000 0.204 158 Q C 2.096 178.092 176.000 -0.007 0.000 0.984 158 Q CA 2.126 57.760 55.803 -0.283 0.000 0.846 158 Q CB -0.223 28.131 28.738 -0.640 0.000 0.902 158 Q HN 0.821 nan 8.270 nan 0.000 0.421 159 E N -0.038 120.149 120.200 -0.022 0.000 2.051 159 E HA -0.204 4.146 4.350 0.000 0.000 0.192 159 E C 2.079 178.661 176.600 -0.031 0.000 0.991 159 E CA 1.245 57.547 56.400 -0.164 0.000 0.799 159 E CB -0.158 29.234 29.700 -0.513 0.000 0.748 159 E HN 0.469 nan 8.360 nan 0.000 0.449 160 L N 0.800 122.057 121.223 0.057 0.000 2.093 160 L HA -0.158 4.182 4.340 0.000 0.000 0.208 160 L C 2.479 179.553 176.870 0.339 0.000 1.085 160 L CA 1.194 56.144 54.840 0.184 0.000 0.755 160 L CB -0.474 41.744 42.059 0.265 0.000 0.904 160 L HN 0.244 nan 8.230 nan 0.000 0.435 161 D N -0.319 120.373 120.400 0.487 0.000 2.097 161 D HA -0.272 4.369 4.640 0.000 0.000 0.195 161 D C 2.054 178.644 176.300 0.483 0.000 0.989 161 D CA 1.328 55.671 54.000 0.572 0.000 0.827 161 D CB -0.117 41.166 40.800 0.805 0.000 0.966 161 D HN 0.308 nan 8.370 nan 0.000 0.456 162 Y N 1.032 121.600 120.300 0.446 0.000 2.097 162 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 162 Y C 2.212 178.355 175.900 0.405 0.000 1.152 162 Y CA 1.767 60.187 58.100 0.534 0.000 1.136 162 Y CB -0.533 38.202 38.460 0.458 0.000 0.975 162 Y HN 0.001 nan 8.280 nan 0.000 0.498 163 L N -0.747 120.630 121.223 0.257 0.000 2.083 163 L HA -0.241 4.099 4.340 0.000 0.000 0.209 163 L C 2.361 179.343 176.870 0.186 0.000 1.083 163 L CA 1.775 56.695 54.840 0.134 0.000 0.752 163 L CB -0.941 41.212 42.059 0.156 0.000 0.899 163 L HN 0.263 nan 8.230 nan 0.000 0.433 164 T N -0.637 114.047 114.554 0.216 0.000 2.701 164 T HA -0.142 4.208 4.350 0.000 0.000 0.263 164 T C 2.034 176.874 174.700 0.233 0.000 1.040 164 T CA 1.173 63.441 62.100 0.280 0.000 1.147 164 T CB -0.128 68.824 68.868 0.141 0.000 0.865 164 T HN 0.294 nan 8.240 nan 0.000 0.426 165 R N -0.153 120.409 120.500 0.103 0.000 2.115 165 R HA -0.060 4.280 4.340 0.000 0.000 0.230 165 R C 2.371 178.681 176.300 0.016 0.000 1.111 165 R CA 1.266 57.359 56.100 -0.012 0.000 0.976 165 R CB -0.451 29.719 30.300 -0.216 0.000 0.870 165 R HN 0.528 nan 8.270 nan 0.000 0.445 166 H N 0.110 119.117 119.070 -0.106 0.000 2.319 166 H HA -0.230 4.326 4.556 0.001 0.000 0.299 166 H C 1.885 177.170 175.328 -0.071 0.000 1.092 166 H CA 2.052 58.018 56.048 -0.136 0.000 1.302 166 H CB -0.311 29.226 29.762 -0.375 0.000 1.373 166 H HN 0.245 nan 8.280 nan 0.000 0.497 167 Y N 0.364 120.576 120.300 -0.146 0.000 2.181 167 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 167 Y C 2.154 177.820 175.900 -0.390 0.000 1.146 167 Y CA 1.804 59.697 58.100 -0.345 0.000 1.164 167 Y CB -0.228 37.872 38.460 -0.601 0.000 0.982 167 Y HN 0.225 nan 8.280 nan 0.000 0.515 168 L N -1.412 119.721 121.223 -0.150 0.000 2.217 168 L HA -0.160 4.180 4.340 0.000 0.000 0.211 168 L C 2.235 178.965 176.870 -0.233 0.000 1.107 168 L CA 0.510 55.239 54.840 -0.186 0.000 0.783 168 L CB -0.504 41.488 42.059 -0.112 0.000 0.919 168 L HN 0.111 nan 8.230 nan 0.000 0.442 169 V N -0.335 119.446 119.914 -0.222 0.000 2.358 169 V HA -0.224 3.897 4.120 0.000 0.000 0.246 169 V C 2.502 178.471 176.094 -0.209 0.000 1.047 169 V CA 1.469 63.671 62.300 -0.164 0.000 1.035 169 V CB -0.397 31.398 31.823 -0.047 0.000 0.658 169 V HN 0.348 nan 8.190 nan 0.000 0.452 170 K N 0.286 120.479 120.400 -0.346 0.000 2.103 170 K HA 0.011 4.331 4.320 0.000 0.000 0.204 170 K C 1.702 178.094 176.600 -0.347 0.000 1.052 170 K CA 1.032 57.111 56.287 -0.347 0.000 0.945 170 K CB -0.473 31.758 32.500 -0.448 0.000 0.722 170 K HN 0.442 nan 8.250 nan 0.000 0.443 171 N N -0.263 118.157 118.700 -0.467 0.000 2.348 171 N HA 0.024 4.764 4.740 0.000 0.000 0.183 171 N C 0.548 175.911 175.510 -0.245 0.000 1.094 171 N CA 0.282 53.072 53.050 -0.433 0.000 0.885 171 N CB 0.694 38.711 38.487 -0.783 0.000 1.065 171 N HN -0.012 nan 8.380 nan 0.000 0.472 172 K N 0.865 121.155 120.400 -0.183 0.000 2.501 172 K HA 0.206 4.527 4.320 0.000 0.000 0.204 172 K C -0.298 176.306 176.600 0.007 0.000 1.067 172 K CA -0.126 56.134 56.287 -0.045 0.000 1.060 172 K CB 1.089 33.605 32.500 0.027 0.000 0.873 172 K HN -0.014 nan 8.250 nan 0.000 0.540 173 K N 1.123 121.489 120.400 -0.057 0.000 3.077 173 K HA -0.198 4.122 4.320 0.000 0.000 0.264 173 K C 0.993 177.592 176.600 -0.002 0.000 1.008 173 K CA 0.272 56.541 56.287 -0.030 0.000 0.740 173 K CB -1.501 30.982 32.500 -0.029 0.000 1.273 173 K HN 0.066 nan 8.250 nan 0.000 0.477 174 L N -0.093 121.087 121.223 -0.072 0.000 2.043 174 L HA -0.143 4.198 4.340 0.000 0.000 0.212 174 L C 0.310 176.993 176.870 -0.313 0.000 1.075 174 L CA 1.805 56.526 54.840 -0.199 0.000 0.752 174 L CB 0.005 41.754 42.059 -0.516 0.000 0.891 174 L HN 0.256 nan 8.230 nan 0.000 0.432 175 Y N -0.255 120.082 120.300 0.061 0.000 2.425 175 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 175 Y C 0.188 176.121 175.900 0.055 0.000 0.969 175 Y CA -1.501 56.626 58.100 0.046 0.000 1.052 175 Y CB 1.205 39.684 38.460 0.031 0.000 1.215 175 Y HN 0.078 nan 8.280 nan 0.000 0.451 176 E N 1.210 121.539 120.200 0.216 0.000 2.396 176 E HA 0.240 4.590 4.350 0.000 0.000 0.251 176 E C 0.114 176.834 176.600 0.200 0.000 0.949 176 E CA -0.866 55.641 56.400 0.179 0.000 0.834 176 E CB 1.461 31.241 29.700 0.133 0.000 1.309 176 E HN 0.545 nan 8.360 nan 0.000 0.405 177 F N 2.073 122.066 119.950 0.071 0.000 2.095 177 F HA -0.164 4.364 4.527 0.000 0.000 0.298 177 F C 1.328 177.168 175.800 0.067 0.000 1.104 177 F CA 2.149 60.187 58.000 0.063 0.000 1.232 177 F CB 0.115 39.141 39.000 0.043 0.000 0.987 177 F HN 0.508 nan 8.300 nan 0.000 0.475 178 N N -1.125 117.608 118.700 0.054 0.000 2.305 178 N HA 0.137 4.877 4.740 0.000 0.000 0.248 178 N C -0.958 174.570 175.510 0.031 0.000 1.290 178 N CA -0.139 52.878 53.050 -0.054 0.000 0.873 178 N CB 0.052 38.547 38.487 0.015 0.000 1.261 178 N HN 0.372 nan 8.380 nan 0.000 0.504 179 N N -0.297 118.450 118.700 0.079 0.000 3.356 179 N HA 0.084 4.824 4.740 0.000 0.000 0.246 179 N C -2.044 173.538 175.510 0.120 0.000 1.480 179 N CA -0.432 52.675 53.050 0.095 0.000 0.877 179 N CB 1.703 40.228 38.487 0.063 0.000 1.431 179 N HN -0.036 nan 8.380 nan 0.000 0.500 180 S N -0.654 115.113 115.700 0.112 0.000 2.548 180 S HA 0.622 5.092 4.470 0.000 0.000 0.286 180 S C -2.237 172.369 174.600 0.009 0.000 1.098 180 S CA -1.467 56.795 58.200 0.104 0.000 0.930 180 S CB 1.640 64.953 63.200 0.188 0.000 1.070 180 S HN 0.475 nan 8.310 nan 0.000 0.480 181 P HA 0.108 nan 4.420 nan 0.000 0.236 181 P C -0.628 176.423 177.300 -0.414 0.000 1.177 181 P CA 0.552 63.473 63.100 -0.299 0.000 0.773 181 P CB -0.160 31.265 31.700 -0.457 0.000 0.878 182 Y N -0.198 120.108 120.300 0.011 0.000 2.361 182 Y HA 0.279 4.829 4.550 0.001 0.000 0.332 182 Y C 1.849 177.777 175.900 0.046 0.000 1.101 182 Y CA -0.633 57.479 58.100 0.019 0.000 1.137 182 Y CB 1.182 39.641 38.460 -0.003 0.000 1.207 182 Y HN -0.244 nan 8.280 nan 0.000 0.463 183 E N 1.127 121.450 120.200 0.205 0.000 2.060 183 E HA -0.006 4.344 4.350 0.000 0.000 0.189 183 E C 0.126 176.827 176.600 0.168 0.000 0.974 183 E CA 1.120 57.612 56.400 0.153 0.000 0.808 183 E CB 0.232 30.001 29.700 0.115 0.000 0.768 183 E HN 0.683 nan 8.360 nan 0.000 0.453 184 T N -2.743 111.914 114.554 0.172 0.000 2.906 184 T HA 0.800 5.150 4.350 0.000 0.000 0.295 184 T C -0.071 174.714 174.700 0.143 0.000 1.075 184 T CA -0.544 61.652 62.100 0.160 0.000 1.005 184 T CB 1.891 70.839 68.868 0.134 0.000 1.136 184 T HN 0.166 nan 8.240 nan 0.000 0.498 185 G N 1.126 110.021 108.800 0.158 0.000 2.766 185 G HA2 0.611 4.571 3.960 0.000 0.000 0.297 185 G HA3 0.611 4.571 3.960 0.000 0.000 0.297 185 G C -1.783 173.259 174.900 0.236 0.000 1.431 185 G CA -0.960 44.205 45.100 0.109 0.000 1.042 185 G HN 1.093 nan 8.290 nan 0.000 0.542 186 Y N 0.380 120.707 120.300 0.044 0.000 2.553 186 Y HA 0.819 5.369 4.550 0.000 0.000 0.347 186 Y C -1.057 174.895 175.900 0.085 0.000 1.019 186 Y CA -2.140 56.020 58.100 0.099 0.000 1.032 186 Y CB 1.826 40.273 38.460 -0.022 0.000 1.284 186 Y HN 0.605 nan 8.280 nan 0.000 0.466 187 I N 3.429 124.120 120.570 0.200 0.000 2.378 187 I HA 0.489 4.660 4.170 0.000 0.000 0.291 187 I C -1.133 174.923 176.117 -0.101 0.000 0.992 187 I CA -0.851 60.405 61.300 -0.073 0.000 1.154 187 I CB 1.135 39.083 38.000 -0.087 0.000 1.315 187 I HN 0.836 nan 8.210 nan 0.000 0.448 188 K N 7.154 127.384 120.400 -0.283 0.000 2.323 188 K HA 0.459 4.780 4.320 0.000 0.000 0.259 188 K C -1.839 174.430 176.600 -0.552 0.000 0.947 188 K CA -0.541 55.623 56.287 -0.206 0.000 0.819 188 K CB 1.130 33.664 32.500 0.056 0.000 1.109 188 K HN 0.443 nan 8.250 nan 0.000 0.429 189 F N 4.890 124.579 119.950 -0.436 0.000 2.415 189 F HA 0.422 4.949 4.527 0.000 0.000 0.348 189 F C -0.181 175.389 175.800 -0.383 0.000 1.119 189 F CA -0.813 56.860 58.000 -0.545 0.000 1.069 189 F CB 0.984 39.321 39.000 -1.105 0.000 1.124 189 F HN 0.275 nan 8.300 nan 0.000 0.472 190 I N 2.620 123.173 120.570 -0.028 0.000 2.382 190 I HA 0.292 4.462 4.170 0.000 0.000 0.286 190 I C -0.527 175.626 176.117 0.060 0.000 1.002 190 I CA -0.427 60.885 61.300 0.020 0.000 1.135 190 I CB 1.742 39.749 38.000 0.011 0.000 1.288 190 I HN 0.549 nan 8.210 nan 0.000 0.448 191 E N 6.996 127.252 120.200 0.094 0.000 2.267 191 E HA 0.357 4.707 4.350 0.000 0.000 0.248 191 E C -0.274 176.373 176.600 0.078 0.000 0.899 191 E CA -0.346 56.111 56.400 0.096 0.000 0.764 191 E CB 0.499 30.281 29.700 0.136 0.000 1.227 191 E HN 0.679 nan 8.360 nan 0.000 0.421 192 N N 2.552 121.285 118.700 0.054 0.000 1.156 192 N HA -0.249 4.491 4.740 0.000 0.000 0.125 192 N C -0.072 175.467 175.510 0.048 0.000 0.726 192 N CA 1.380 54.456 53.050 0.044 0.000 0.887 192 N CB -0.515 37.997 38.487 0.041 0.000 1.163 192 N HN 0.611 nan 8.380 nan 0.000 0.564 193 E N 1.994 122.222 120.200 0.047 0.000 2.349 193 E HA 0.208 4.558 4.350 0.000 0.000 0.201 193 E C -0.362 176.276 176.600 0.063 0.000 1.087 193 E CA -0.050 56.379 56.400 0.047 0.000 1.128 193 E CB -0.853 28.868 29.700 0.035 0.000 1.188 193 E HN 0.300 nan 8.360 nan 0.000 0.445 194 N N 0.606 119.358 118.700 0.087 0.000 2.269 194 N HA 0.326 5.066 4.740 0.000 0.000 0.304 194 N C -1.372 174.237 175.510 0.166 0.000 1.072 194 N CA -0.389 52.736 53.050 0.125 0.000 0.802 194 N CB 1.359 39.930 38.487 0.140 0.000 1.348 194 N HN -0.044 nan 8.380 nan 0.000 0.484 195 S N 0.970 116.795 115.700 0.208 0.000 2.550 195 S HA 0.815 5.285 4.470 0.000 0.000 0.270 195 S C -1.332 173.461 174.600 0.321 0.000 1.145 195 S CA -0.870 57.452 58.200 0.202 0.000 0.852 195 S CB 0.645 63.916 63.200 0.118 0.000 1.119 195 S HN 0.517 nan 8.310 nan 0.000 0.465 196 F N -1.364 118.676 119.950 0.150 0.000 2.686 196 F HA 0.951 5.478 4.527 0.000 0.000 0.311 196 F C -1.581 174.318 175.800 0.164 0.000 1.128 196 F CA -1.203 56.836 58.000 0.066 0.000 0.946 196 F CB 0.839 39.803 39.000 -0.061 0.000 1.336 196 F HN 0.933 nan 8.300 nan 0.000 0.457 197 W N 0.309 121.665 121.300 0.093 0.000 3.118 197 W HA 0.711 5.371 4.660 0.000 0.000 0.328 197 W C -2.811 173.759 176.519 0.086 0.000 1.239 197 W CA -1.305 56.042 57.345 0.003 0.000 1.176 197 W CB 0.899 30.439 29.460 0.135 0.000 1.433 197 W HN 0.620 nan 8.180 nan 0.000 0.562 198 Y N 1.351 122.022 120.300 0.619 0.000 2.425 198 Y HA 0.222 4.772 4.550 0.000 0.000 0.344 198 Y C 0.163 176.409 175.900 0.576 0.000 0.969 198 Y CA -1.612 56.745 58.100 0.427 0.000 1.052 198 Y CB 1.157 39.834 38.460 0.362 0.000 1.215 198 Y HN 0.277 nan 8.280 nan 0.000 0.451 199 D N 2.637 123.427 120.400 0.651 0.000 2.348 199 D HA 0.113 4.753 4.640 0.000 0.000 0.253 199 D C 0.423 177.022 176.300 0.500 0.000 1.161 199 D CA 0.191 54.504 54.000 0.521 0.000 0.876 199 D CB 0.987 41.981 40.800 0.324 0.000 1.160 199 D HN 0.646 nan 8.370 nan 0.000 0.459 200 M N 2.722 122.572 119.600 0.417 0.000 2.561 200 M HA 0.065 4.545 4.480 0.000 0.000 0.238 200 M C 0.065 176.552 176.300 0.312 0.000 1.131 200 M CA 0.340 55.869 55.300 0.382 0.000 1.046 200 M CB 0.271 33.023 32.600 0.252 0.000 1.532 200 M HN 0.258 nan 8.290 nan 0.000 0.497 201 M N 0.810 120.581 119.600 0.287 0.000 2.537 201 M HA 0.465 4.946 4.480 0.000 0.000 0.324 201 M C -2.352 174.000 176.300 0.086 0.000 1.187 201 M CA -2.535 52.858 55.300 0.155 0.000 0.993 201 M CB 0.851 33.574 32.600 0.206 0.000 1.666 201 M HN -0.256 nan 8.290 nan 0.000 0.461 202 P HA 0.225 nan 4.420 nan 0.000 0.272 202 P C -0.764 176.336 177.300 -0.334 0.000 1.223 202 P CA -0.363 62.481 63.100 -0.427 0.000 0.784 202 P CB 0.215 31.150 31.700 -1.275 0.000 0.923 203 A N 4.019 126.624 122.820 -0.358 0.000 2.448 203 A HA 0.375 4.695 4.320 0.000 0.000 0.239 203 A C -1.839 175.668 177.584 -0.128 0.000 1.080 203 A CA -0.924 50.746 52.037 -0.610 0.000 0.779 203 A CB -1.468 17.368 19.000 -0.274 0.000 1.026 203 A HN 0.467 nan 8.150 nan 0.000 0.499 204 P HA 0.466 nan 4.420 nan 0.000 0.272 204 P C 0.497 177.883 177.300 0.143 0.000 1.240 204 P CA 1.135 64.296 63.100 0.101 0.000 0.791 204 P CB 0.643 32.378 31.700 0.058 0.000 0.978 205 G N 1.190 110.056 108.800 0.110 0.000 2.409 205 G HA2 -0.090 3.871 3.960 0.000 0.000 0.421 205 G HA3 -0.090 3.871 3.960 0.000 0.000 0.421 205 G C -0.251 174.628 174.900 -0.036 0.000 1.259 205 G CA 0.226 45.356 45.100 0.050 0.000 1.011 205 G HN 0.613 nan 8.290 nan 0.000 0.497 206 D N -0.203 120.172 120.400 -0.042 0.000 2.398 206 D HA 0.215 4.856 4.640 0.000 0.000 0.210 206 D C 0.517 176.794 176.300 -0.039 0.000 1.094 206 D CA 0.418 54.336 54.000 -0.136 0.000 0.839 206 D CB 0.417 41.161 40.800 -0.092 0.000 0.963 206 D HN 0.541 nan 8.370 nan 0.000 0.506 207 K N 0.020 120.492 120.400 0.120 0.000 2.422 207 K HA 0.413 4.734 4.320 0.000 0.000 0.251 207 K C -1.609 175.232 176.600 0.403 0.000 0.933 207 K CA -0.871 55.539 56.287 0.206 0.000 0.798 207 K CB 2.304 34.879 32.500 0.124 0.000 1.238 207 K HN -0.102 nan 8.250 nan 0.000 0.428 208 F N 2.805 122.898 119.950 0.238 0.000 2.411 208 F HA 0.253 4.780 4.527 0.000 0.000 0.352 208 F C -0.515 175.329 175.800 0.073 0.000 1.123 208 F CA -1.252 56.817 58.000 0.115 0.000 1.044 208 F CB 1.007 40.011 39.000 0.007 0.000 1.135 208 F HN 0.426 nan 8.300 nan 0.000 0.461 209 D N 5.659 125.740 120.400 -0.532 0.000 2.441 209 D HA 0.124 4.764 4.640 0.000 0.000 0.221 209 D C 0.736 176.539 176.300 -0.828 0.000 1.156 209 D CA 0.198 53.919 54.000 -0.465 0.000 0.896 209 D CB 1.043 41.707 40.800 -0.226 0.000 1.028 209 D HN 0.782 nan 8.370 nan 0.000 0.509 210 Q N 1.478 120.869 119.800 -0.682 0.000 2.084 210 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 210 Q C 1.782 177.548 176.000 -0.390 0.000 0.978 210 Q CA 1.219 56.705 55.803 -0.529 0.000 0.844 210 Q CB 0.024 28.690 28.738 -0.121 0.000 0.898 210 Q HN 0.419 nan 8.270 nan 0.000 0.426 211 S N 0.657 116.072 115.700 -0.475 0.000 2.368 211 S HA -0.196 4.274 4.470 0.000 0.000 0.225 211 S C 1.904 176.334 174.600 -0.282 0.000 1.030 211 S CA 1.503 59.369 58.200 -0.557 0.000 0.999 211 S CB -0.041 62.867 63.200 -0.487 0.000 0.844 211 S HN 0.249 nan 8.310 nan 0.000 0.459 212 K N -0.856 119.394 120.400 -0.250 0.000 2.148 212 K HA -0.103 4.217 4.320 0.000 0.000 0.204 212 K C 1.989 178.449 176.600 -0.233 0.000 1.050 212 K CA 1.314 57.472 56.287 -0.215 0.000 0.942 212 K CB -0.430 31.981 32.500 -0.148 0.000 0.724 212 K HN 0.530 nan 8.250 nan 0.000 0.446 213 Y N 0.995 121.107 120.300 -0.313 0.000 2.163 213 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 213 Y C 1.493 177.230 175.900 -0.273 0.000 1.136 213 Y CA 1.588 59.565 58.100 -0.206 0.000 1.147 213 Y CB -0.015 38.410 38.460 -0.059 0.000 0.987 213 Y HN -0.018 nan 8.280 nan 0.000 0.509 214 L N -0.213 120.898 121.223 -0.187 0.000 2.376 214 L HA -0.176 4.164 4.340 0.000 0.000 0.219 214 L C 2.504 179.029 176.870 -0.575 0.000 1.133 214 L CA 0.881 55.603 54.840 -0.197 0.000 0.816 214 L CB -0.429 41.771 42.059 0.235 0.000 0.933 214 L HN 0.354 nan 8.230 nan 0.000 0.449 215 M N 0.469 119.521 119.600 -0.913 0.000 2.346 215 M HA -0.242 4.238 4.480 0.000 0.000 0.263 215 M C 2.349 178.202 176.300 -0.745 0.000 1.064 215 M CA 1.514 56.035 55.300 -1.298 0.000 1.083 215 M CB -0.048 32.041 32.600 -0.850 0.000 1.399 215 M HN 0.378 nan 8.290 nan 0.000 0.435 216 M N -1.574 117.611 119.600 -0.693 0.000 2.346 216 M HA -0.199 4.281 4.480 0.000 0.000 0.263 216 M C 0.579 176.614 176.300 -0.442 0.000 1.064 216 M CA 1.660 56.597 55.300 -0.605 0.000 1.083 216 M CB -0.981 31.119 32.600 -0.833 0.000 1.399 216 M HN 0.130 nan 8.290 nan 0.000 0.435 217 Y N 2.118 122.241 120.300 -0.295 0.000 2.529 217 Y HA 0.053 4.603 4.550 0.001 0.000 0.290 217 Y C 1.883 177.769 175.900 -0.023 0.000 1.177 217 Y CA 0.178 58.210 58.100 -0.114 0.000 1.305 217 Y CB -1.231 37.221 38.460 -0.014 0.000 1.047 217 Y HN 0.586 nan 8.280 nan 0.000 0.522 218 N N 0.110 118.837 118.700 0.045 0.000 2.571 218 N HA -0.135 4.605 4.740 0.000 0.000 0.189 218 N C 0.631 176.247 175.510 0.176 0.000 1.154 218 N CA 1.173 54.310 53.050 0.146 0.000 0.907 218 N CB -0.518 38.034 38.487 0.109 0.000 0.977 218 N HN 0.395 nan 8.380 nan 0.000 0.449 219 D N -0.933 119.534 120.400 0.112 0.000 2.355 219 D HA -0.069 4.572 4.640 0.000 0.000 0.218 219 D C 0.160 176.555 176.300 0.157 0.000 1.004 219 D CA -0.133 53.931 54.000 0.106 0.000 0.880 219 D CB -0.768 40.045 40.800 0.021 0.000 0.911 219 D HN 0.131 nan 8.370 nan 0.000 0.528 220 N N -0.052 118.773 118.700 0.207 0.000 2.725 220 N HA -0.246 4.494 4.740 0.000 0.000 0.249 220 N C -0.614 174.968 175.510 0.121 0.000 1.103 220 N CA 0.785 53.962 53.050 0.211 0.000 0.707 220 N CB -1.268 37.420 38.487 0.336 0.000 1.043 220 N HN 0.491 nan 8.380 nan 0.000 0.553 221 K N 0.288 120.730 120.400 0.069 0.000 2.448 221 K HA 0.143 4.463 4.320 0.000 0.000 0.278 221 K C 0.080 176.681 176.600 0.003 0.000 1.009 221 K CA 0.511 56.789 56.287 -0.015 0.000 0.995 221 K CB 0.368 32.787 32.500 -0.134 0.000 0.917 221 K HN 0.235 nan 8.250 nan 0.000 0.481 222 M N 3.950 123.549 119.600 -0.001 0.000 2.602 222 M HA 0.399 4.879 4.480 0.000 0.000 0.312 222 M C -0.898 175.420 176.300 0.030 0.000 1.181 222 M CA -1.229 54.083 55.300 0.019 0.000 0.910 222 M CB 2.121 34.744 32.600 0.038 0.000 1.723 222 M HN 0.432 nan 8.290 nan 0.000 0.459 223 V N -2.618 117.322 119.914 0.043 0.000 3.074 223 V HA 0.578 4.698 4.120 0.000 0.000 0.314 223 V C -1.000 175.123 176.094 0.048 0.000 1.117 223 V CA -0.882 61.459 62.300 0.068 0.000 1.014 223 V CB 1.985 33.869 31.823 0.101 0.000 1.057 223 V HN 0.849 nan 8.190 nan 0.000 0.438 224 D N 1.712 122.142 120.400 0.050 0.000 2.317 224 D HA 0.179 4.819 4.640 0.000 0.000 0.252 224 D C 1.352 177.672 176.300 0.034 0.000 1.174 224 D CA 0.624 54.646 54.000 0.036 0.000 0.866 224 D CB 2.039 42.859 40.800 0.033 0.000 1.127 224 D HN 0.889 nan 8.370 nan 0.000 0.467 225 S N 3.370 119.085 115.700 0.025 0.000 2.474 225 S HA -0.215 4.255 4.470 0.000 0.000 0.235 225 S C 1.586 176.198 174.600 0.019 0.000 0.997 225 S CA 0.792 59.006 58.200 0.024 0.000 0.949 225 S CB -0.153 63.057 63.200 0.017 0.000 0.766 225 S HN 0.685 nan 8.310 nan 0.000 0.517 226 K N 0.686 121.095 120.400 0.015 0.000 2.305 226 K HA 0.102 4.422 4.320 0.000 0.000 0.199 226 K C 0.658 177.266 176.600 0.012 0.000 1.047 226 K CA 1.100 57.393 56.287 0.009 0.000 0.976 226 K CB 0.023 32.525 32.500 0.004 0.000 0.765 226 K HN 0.138 nan 8.250 nan 0.000 0.474 227 D N 0.801 121.214 120.400 0.022 0.000 2.392 227 D HA 0.031 4.671 4.640 0.000 0.000 0.206 227 D C 0.085 176.404 176.300 0.032 0.000 1.046 227 D CA 0.033 54.048 54.000 0.025 0.000 0.865 227 D CB 0.699 41.518 40.800 0.032 0.000 0.969 227 D HN 0.045 nan 8.370 nan 0.000 0.509 228 V N 1.089 121.027 119.914 0.041 0.000 2.732 228 V HA 0.219 4.339 4.120 0.000 0.000 0.297 228 V C -0.346 175.764 176.094 0.028 0.000 1.060 228 V CA -0.123 62.211 62.300 0.058 0.000 1.038 228 V CB 1.165 33.046 31.823 0.096 0.000 1.003 228 V HN -0.129 nan 8.190 nan 0.000 0.481 229 K N 6.306 126.714 120.400 0.015 0.000 2.318 229 K HA 0.647 4.968 4.320 0.000 0.000 0.249 229 K C -1.344 175.210 176.600 -0.077 0.000 0.942 229 K CA -0.615 55.651 56.287 -0.035 0.000 0.808 229 K CB 2.444 34.923 32.500 -0.035 0.000 1.189 229 K HN 0.547 nan 8.250 nan 0.000 0.428 230 I N 1.797 122.274 120.570 -0.155 0.000 2.509 230 I HA 0.291 4.461 4.170 0.000 0.000 0.293 230 I C -0.553 175.396 176.117 -0.280 0.000 1.020 230 I CA -0.654 60.478 61.300 -0.280 0.000 1.088 230 I CB 2.014 39.824 38.000 -0.316 0.000 1.267 230 I HN 0.495 nan 8.210 nan 0.000 0.430 231 E N 4.776 124.802 120.200 -0.290 0.000 2.248 231 E HA 0.606 4.956 4.350 0.000 0.000 0.267 231 E C -1.455 174.928 176.600 -0.363 0.000 0.877 231 E CA -0.774 55.471 56.400 -0.258 0.000 0.759 231 E CB 3.317 32.956 29.700 -0.103 0.000 1.182 231 E HN 0.208 nan 8.360 nan 0.000 0.418 232 V N 3.154 122.815 119.914 -0.422 0.000 2.540 232 V HA 0.334 4.455 4.120 0.000 0.000 0.302 232 V C -1.351 174.423 176.094 -0.532 0.000 1.035 232 V CA -0.773 61.285 62.300 -0.403 0.000 0.873 232 V CB 0.824 32.480 31.823 -0.279 0.000 0.992 232 V HN 0.602 nan 8.190 nan 0.000 0.428 233 Y N 5.186 125.196 120.300 -0.483 0.000 2.345 233 Y HA 0.670 5.220 4.550 0.000 0.000 0.331 233 Y C -0.121 175.607 175.900 -0.287 0.000 0.959 233 Y CA -0.511 57.339 58.100 -0.415 0.000 1.204 233 Y CB 1.487 39.486 38.460 -0.767 0.000 1.135 233 Y HN 0.431 nan 8.280 nan 0.000 0.477 234 L N 3.423 124.592 121.223 -0.090 0.000 2.334 234 L HA 0.749 5.090 4.340 0.000 0.000 0.276 234 L C -0.016 176.888 176.870 0.056 0.000 1.014 234 L CA -0.877 53.884 54.840 -0.132 0.000 0.815 234 L CB 2.238 43.970 42.059 -0.546 0.000 1.268 234 L HN 0.589 nan 8.230 nan 0.000 0.428 235 T N -2.314 112.324 114.554 0.140 0.000 2.863 235 T HA 0.538 4.888 4.350 0.000 0.000 0.285 235 T C -0.074 174.790 174.700 0.274 0.000 1.009 235 T CA -0.763 61.447 62.100 0.183 0.000 0.989 235 T CB 1.609 70.554 68.868 0.129 0.000 1.004 235 T HN 0.633 nan 8.240 nan 0.000 0.455 236 T N 0.766 115.447 114.554 0.212 0.000 2.910 236 T HA 0.408 4.759 4.350 0.000 0.000 0.293 236 T C 0.059 174.797 174.700 0.063 0.000 1.015 236 T CA -0.991 61.184 62.100 0.126 0.000 1.094 236 T CB 0.447 69.343 68.868 0.046 0.000 0.968 236 T HN 0.642 nan 8.240 nan 0.000 0.521 237 K N 2.003 122.407 120.400 0.007 0.000 2.326 237 K HA 0.387 4.707 4.320 0.000 0.000 0.275 237 K C 1.164 177.765 176.600 0.001 0.000 1.018 237 K CA -0.334 55.960 56.287 0.012 0.000 0.962 237 K CB 0.607 33.105 32.500 -0.005 0.000 0.953 237 K HN 0.873 nan 8.250 nan 0.000 0.475 238 K N 0.000 120.408 120.400 0.014 0.000 2.780 238 K HA 0.000 4.320 4.320 0.000 0.000 0.191 238 K CA 0.000 56.292 56.287 0.009 0.000 0.838 238 K CB 0.000 32.508 32.500 0.014 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543