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 3bdm_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.297 176.300 -0.005 0.000 2.045 9 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 9 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 10 R N 0.711 121.212 120.500 0.002 0.000 3.008 10 R HA 0.531 4.871 4.340 0.000 0.000 0.284 10 R C 0.433 176.755 176.300 0.037 0.000 1.187 10 R CA 0.169 56.277 56.100 0.014 0.000 1.139 10 R CB 0.777 31.062 30.300 -0.025 0.000 1.273 10 R HN 0.367 nan 8.270 nan 0.000 0.410 11 G N 1.453 110.282 108.800 0.048 0.000 2.332 11 G HA2 -0.257 3.703 3.960 0.000 0.000 0.610 11 G HA3 -0.257 3.703 3.960 0.000 0.000 0.610 11 G C 0.546 175.489 174.900 0.073 0.000 1.260 11 G CA 0.819 45.950 45.100 0.052 0.000 1.312 11 G HN 0.967 nan 8.290 nan 0.000 0.738 12 E N -2.322 117.856 120.200 -0.035 0.000 4.809 12 E HA -0.397 3.953 4.350 0.000 0.000 0.177 12 E C 0.554 177.139 176.600 -0.025 0.000 0.994 12 E CA 2.305 58.690 56.400 -0.025 0.000 1.398 12 E CB -0.699 28.986 29.700 -0.024 0.000 1.720 12 E HN 1.813 nan 8.360 nan 0.000 0.335 13 S N -2.028 113.699 115.700 0.045 0.000 2.791 13 S HA 0.250 4.720 4.470 0.000 0.000 0.261 13 S C -0.333 174.198 174.600 -0.115 0.000 0.684 13 S CA -0.089 58.071 58.200 -0.066 0.000 1.126 13 S CB 0.172 63.278 63.200 -0.158 0.000 1.400 13 S HN 0.303 nan 8.310 nan 0.000 0.522 14 D N 0.094 120.436 120.400 -0.098 0.000 5.123 14 D HA 0.057 4.697 4.640 0.000 0.000 0.133 14 D C -1.014 175.213 176.300 -0.121 0.000 0.613 14 D CA 1.230 55.191 54.000 -0.065 0.000 0.974 14 D CB -1.144 39.656 40.800 0.000 0.000 0.718 14 D HN 0.835 nan 8.370 nan 0.000 0.591 15 F N 0.391 120.319 119.950 -0.036 0.000 2.581 15 F HA 0.507 5.034 4.527 -0.000 0.000 0.311 15 F C 0.053 175.661 175.800 -0.321 0.000 1.113 15 F CA -0.522 57.356 58.000 -0.204 0.000 0.935 15 F CB 1.977 40.907 39.000 -0.117 0.000 1.232 15 F HN 0.209 nan 8.300 nan 0.000 0.445 16 S N 2.315 117.736 115.700 -0.465 0.000 2.617 16 S HA 0.428 4.898 4.470 0.000 0.000 0.269 16 S C -2.258 172.297 174.600 -0.075 0.000 1.292 16 S CA -1.198 56.694 58.200 -0.513 0.000 1.010 16 S CB 1.502 64.219 63.200 -0.806 0.000 0.944 16 S HN 0.395 nan 8.310 nan 0.000 0.536 17 P HA -0.031 nan 4.420 nan 0.000 0.240 17 P C 0.907 178.201 177.300 -0.010 0.000 1.186 17 P CA 0.753 63.870 63.100 0.028 0.000 0.755 17 P CB -0.549 31.191 31.700 0.065 0.000 0.870 18 S N -1.578 113.904 115.700 -0.363 0.000 2.693 18 S HA -0.163 4.307 4.470 0.000 0.000 0.261 18 S C 2.048 176.525 174.600 -0.205 0.000 0.981 18 S CA 0.790 58.866 58.200 -0.206 0.000 0.984 18 S CB -1.875 61.237 63.200 -0.147 0.000 0.763 18 S HN 0.377 nan 8.310 nan 0.000 0.546 19 G N 2.290 111.062 108.800 -0.048 0.000 2.719 19 G HA2 -0.530 3.430 3.960 0.000 0.000 0.243 19 G HA3 -0.530 3.430 3.960 0.000 0.000 0.243 19 G C 0.263 175.240 174.900 0.128 0.000 1.031 19 G CA 0.998 46.072 45.100 -0.043 0.000 0.685 19 G HN 1.168 nan 8.290 nan 0.000 0.561 20 N N 0.694 119.398 118.700 0.006 0.000 2.028 20 N HA 0.039 4.779 4.740 0.000 0.000 0.268 20 N C 0.586 176.098 175.510 0.003 0.000 1.217 20 N CA 0.996 54.049 53.050 0.004 0.000 0.849 20 N CB -0.292 38.197 38.487 0.003 0.000 1.050 20 N HN 1.506 nan 8.380 nan 0.000 0.479 21 L N -1.564 119.477 121.223 -0.304 0.000 3.260 21 L HA -0.293 4.048 4.340 0.000 0.000 0.527 21 L C 0.833 177.482 176.870 -0.368 0.000 1.002 21 L CA 0.191 54.770 54.840 -0.435 0.000 1.246 21 L CB -0.959 40.892 42.059 -0.347 0.000 1.077 21 L HN 0.586 nan 8.230 nan 0.000 0.594 22 F N 0.682 120.450 119.950 -0.303 0.000 2.032 22 F HA -0.353 4.174 4.527 -0.000 0.000 0.297 22 F C 2.419 177.753 175.800 -0.776 0.000 1.125 22 F CA 2.017 59.643 58.000 -0.624 0.000 1.202 22 F CB -0.294 38.409 39.000 -0.495 0.000 0.958 22 F HN 0.641 nan 8.300 nan 0.000 0.491 23 Q N 0.360 120.052 119.800 -0.179 0.000 2.133 23 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 23 Q C 2.500 178.415 176.000 -0.142 0.000 0.991 23 Q CA 1.639 57.374 55.803 -0.112 0.000 0.867 23 Q CB -1.103 27.605 28.738 -0.051 0.000 0.911 23 Q HN 0.361 nan 8.270 nan 0.000 0.417 24 V N 1.388 121.223 119.914 -0.131 0.000 2.295 24 V HA -0.216 3.904 4.120 0.000 0.000 0.246 24 V C 2.295 178.354 176.094 -0.058 0.000 1.049 24 V CA 1.713 63.960 62.300 -0.089 0.000 1.024 24 V CB -0.450 31.355 31.823 -0.030 0.000 0.648 24 V HN 0.279 nan 8.190 nan 0.000 0.447 25 E N -0.188 119.948 120.200 -0.107 0.000 2.023 25 E HA -0.207 4.143 4.350 0.000 0.000 0.196 25 E C 2.222 178.889 176.600 0.111 0.000 1.003 25 E CA 1.630 58.013 56.400 -0.029 0.000 0.809 25 E CB -0.624 29.029 29.700 -0.078 0.000 0.755 25 E HN 0.669 nan 8.360 nan 0.000 0.449 26 Y N 1.303 121.639 120.300 0.059 0.000 2.241 26 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 26 Y C 2.751 178.659 175.900 0.013 0.000 1.166 26 Y CA 0.901 59.025 58.100 0.039 0.000 1.203 26 Y CB -1.352 37.130 38.460 0.037 0.000 0.977 26 Y HN 0.019 nan 8.280 nan 0.000 0.529 27 S N -0.137 115.646 115.700 0.138 0.000 2.368 27 S HA -0.129 4.341 4.470 0.000 0.000 0.225 27 S C 1.944 176.586 174.600 0.070 0.000 1.030 27 S CA 0.979 59.216 58.200 0.061 0.000 0.999 27 S CB -0.286 62.905 63.200 -0.016 0.000 0.844 27 S HN 0.230 nan 8.310 nan 0.000 0.459 28 L N 1.884 123.153 121.223 0.076 0.000 2.201 28 L HA 0.076 4.416 4.340 0.000 0.000 0.212 28 L C 2.594 179.512 176.870 0.081 0.000 1.105 28 L CA 1.423 56.309 54.840 0.078 0.000 0.775 28 L CB -1.486 40.618 42.059 0.076 0.000 0.913 28 L HN 0.326 nan 8.230 nan 0.000 0.440 29 E N 0.013 120.271 120.200 0.096 0.000 2.047 29 E HA -0.105 4.245 4.350 0.000 0.000 0.191 29 E C 2.335 178.968 176.600 0.055 0.000 0.987 29 E CA 1.326 57.773 56.400 0.078 0.000 0.799 29 E CB -0.276 29.477 29.700 0.088 0.000 0.752 29 E HN 0.381 nan 8.360 nan 0.000 0.449 30 A N 1.630 124.483 122.820 0.055 0.000 1.978 30 A HA -0.168 4.152 4.320 0.000 0.000 0.220 30 A C 2.236 179.843 177.584 0.038 0.000 1.170 30 A CA 1.095 53.156 52.037 0.039 0.000 0.636 30 A CB -0.577 18.446 19.000 0.038 0.000 0.810 30 A HN 0.167 nan 8.150 nan 0.000 0.448 31 I N -0.469 120.130 120.570 0.049 0.000 2.315 31 I HA -0.226 3.944 4.170 0.000 0.000 0.248 31 I C 2.136 178.277 176.117 0.039 0.000 1.117 31 I CA 1.507 62.837 61.300 0.050 0.000 1.404 31 I CB -0.885 37.158 38.000 0.070 0.000 1.071 31 I HN 0.388 nan 8.210 nan 0.000 0.419 32 K N 1.000 121.423 120.400 0.038 0.000 2.209 32 K HA -0.093 4.227 4.320 0.000 0.000 0.204 32 K C 1.916 178.526 176.600 0.017 0.000 1.048 32 K CA 1.059 57.362 56.287 0.026 0.000 0.940 32 K CB -0.134 32.384 32.500 0.029 0.000 0.729 32 K HN 0.336 nan 8.250 nan 0.000 0.451 33 L N 0.532 121.766 121.223 0.018 0.000 2.599 33 L HA 0.053 4.393 4.340 0.000 0.000 0.230 33 L C 1.294 178.169 176.870 0.010 0.000 1.141 33 L CA -0.365 54.482 54.840 0.012 0.000 0.877 33 L CB -0.471 41.595 42.059 0.011 0.000 1.009 33 L HN 0.099 nan 8.230 nan 0.000 0.447 34 G N -0.434 108.374 108.800 0.013 0.000 2.562 34 G HA2 0.283 4.243 3.960 0.000 0.000 0.275 34 G HA3 0.283 4.243 3.960 0.000 0.000 0.275 34 G C 0.055 174.957 174.900 0.003 0.000 1.196 34 G CA -0.372 44.734 45.100 0.010 0.000 0.908 34 G HN 0.081 nan 8.290 nan 0.000 0.524 35 S N -0.893 114.808 115.700 0.002 0.000 2.563 35 S HA 0.173 4.643 4.470 0.000 0.000 0.269 35 S C 0.830 175.425 174.600 -0.009 0.000 1.364 35 S CA -0.015 58.184 58.200 -0.003 0.000 1.010 35 S CB 0.566 63.764 63.200 -0.002 0.000 0.877 35 S HN 0.639 nan 8.310 nan 0.000 0.549 36 T N 1.984 116.529 114.554 -0.014 0.000 2.910 36 T HA 0.575 4.925 4.350 0.000 0.000 0.293 36 T C -0.048 174.636 174.700 -0.027 0.000 1.015 36 T CA -0.260 61.826 62.100 -0.024 0.000 1.094 36 T CB 0.900 69.754 68.868 -0.024 0.000 0.968 36 T HN 0.766 nan 8.240 nan 0.000 0.521 37 A N 2.996 125.792 122.820 -0.041 0.000 2.459 37 A HA 0.763 5.083 4.320 0.000 0.000 0.296 37 A C -1.087 176.456 177.584 -0.068 0.000 1.039 37 A CA -0.682 51.329 52.037 -0.043 0.000 0.698 37 A CB 0.926 19.906 19.000 -0.033 0.000 1.261 37 A HN 0.773 nan 8.150 nan 0.000 0.405 38 I N 1.128 121.662 120.570 -0.059 0.000 2.730 38 I HA 0.743 4.913 4.170 0.000 0.000 0.298 38 I C 0.421 176.504 176.117 -0.058 0.000 1.089 38 I CA -0.804 60.453 61.300 -0.072 0.000 1.041 38 I CB 2.844 40.812 38.000 -0.054 0.000 1.235 38 I HN 0.778 nan 8.210 nan 0.000 0.423 39 G N 5.770 114.529 108.800 -0.068 0.000 2.687 39 G HA2 0.753 4.713 3.960 0.000 0.000 0.301 39 G HA3 0.753 4.713 3.960 0.000 0.000 0.301 39 G C -1.201 173.683 174.900 -0.027 0.000 1.416 39 G CA -0.341 44.736 45.100 -0.039 0.000 1.005 39 G HN 0.376 nan 8.290 nan 0.000 0.509 40 I N 1.477 122.057 120.570 0.016 0.000 2.498 40 I HA 0.587 4.757 4.170 0.000 0.000 0.290 40 I C 0.105 176.280 176.117 0.097 0.000 1.032 40 I CA -0.955 60.393 61.300 0.080 0.000 1.073 40 I CB 1.954 40.035 38.000 0.135 0.000 1.251 40 I HN 0.590 nan 8.210 nan 0.000 0.426 41 A N 4.454 127.360 122.820 0.143 0.000 2.317 41 A HA 0.870 5.190 4.320 0.000 0.000 0.327 41 A C -0.017 177.729 177.584 0.269 0.000 1.178 41 A CA -0.399 51.723 52.037 0.142 0.000 0.817 41 A CB 1.231 20.287 19.000 0.093 0.000 1.189 41 A HN 0.812 nan 8.150 nan 0.000 0.489 42 T N -1.133 113.479 114.554 0.097 0.000 2.896 42 T HA 0.437 4.787 4.350 0.000 0.000 0.297 42 T C 0.181 174.875 174.700 -0.011 0.000 1.108 42 T CA -0.824 61.320 62.100 0.072 0.000 1.004 42 T CB 1.366 70.226 68.868 -0.014 0.000 1.159 42 T HN 0.502 nan 8.240 nan 0.000 0.499 43 K N 0.260 120.697 120.400 0.060 0.000 2.633 43 K HA 0.009 4.329 4.320 0.000 0.000 0.193 43 K C 0.929 177.571 176.600 0.070 0.000 1.033 43 K CA 0.878 57.247 56.287 0.137 0.000 0.980 43 K CB 0.027 32.604 32.500 0.128 0.000 0.800 43 K HN 0.659 nan 8.250 nan 0.000 0.493 44 E N -0.238 119.873 120.200 -0.149 0.000 2.562 44 E HA 0.131 4.481 4.350 0.000 0.000 0.214 44 E C 0.269 176.558 176.600 -0.517 0.000 0.979 44 E CA -0.326 55.963 56.400 -0.184 0.000 1.002 44 E CB 1.211 30.858 29.700 -0.088 0.000 1.048 44 E HN 0.339 nan 8.360 nan 0.000 0.488 45 G N -0.095 108.054 108.800 -1.085 0.000 2.369 45 G HA2 0.046 4.006 3.960 0.000 0.000 0.295 45 G HA3 0.046 4.006 3.960 0.000 0.000 0.295 45 G C -1.574 173.023 174.900 -0.506 0.000 1.298 45 G CA -0.917 43.512 45.100 -1.118 0.000 0.940 45 G HN -0.026 nan 8.290 nan 0.000 0.536 46 V N -0.328 119.472 119.914 -0.191 0.000 2.604 46 V HA 0.713 4.833 4.120 0.000 0.000 0.305 46 V C 0.055 176.138 176.094 -0.019 0.000 1.043 46 V CA -0.773 61.508 62.300 -0.032 0.000 0.888 46 V CB 1.702 33.572 31.823 0.078 0.000 0.995 46 V HN 0.886 nan 8.190 nan 0.000 0.429 47 V N 5.493 125.396 119.914 -0.018 0.000 2.459 47 V HA 0.544 4.664 4.120 0.000 0.000 0.295 47 V C -0.617 175.450 176.094 -0.046 0.000 1.029 47 V CA -0.598 61.669 62.300 -0.054 0.000 0.874 47 V CB 1.628 33.429 31.823 -0.037 0.000 0.985 47 V HN 0.562 nan 8.190 nan 0.000 0.438 48 L N 3.766 124.939 121.223 -0.083 0.000 2.346 48 L HA 0.921 5.261 4.340 0.000 0.000 0.276 48 L C 0.372 177.189 176.870 -0.088 0.000 1.006 48 L CA 0.197 55.008 54.840 -0.049 0.000 0.817 48 L CB 1.843 43.910 42.059 0.014 0.000 1.272 48 L HN 0.802 nan 8.230 nan 0.000 0.421 49 G N 2.323 111.089 108.800 -0.056 0.000 2.638 49 G HA2 0.680 4.640 3.960 0.000 0.000 0.302 49 G HA3 0.680 4.640 3.960 0.000 0.000 0.302 49 G C -1.595 173.284 174.900 -0.035 0.000 1.365 49 G CA -0.476 44.591 45.100 -0.055 0.000 0.987 49 G HN 0.655 nan 8.290 nan 0.000 0.495 50 V N -0.957 118.940 119.914 -0.028 0.000 3.078 50 V HA 0.784 4.904 4.120 0.000 0.000 0.311 50 V C -0.532 175.554 176.094 -0.013 0.000 1.138 50 V CA -1.226 61.064 62.300 -0.017 0.000 1.007 50 V CB 2.062 33.880 31.823 -0.009 0.000 1.045 50 V HN 0.845 nan 8.190 nan 0.000 0.432 51 E N 1.726 121.920 120.200 -0.010 0.000 2.089 51 E HA 0.328 4.678 4.350 0.000 0.000 0.284 51 E C 0.310 176.908 176.600 -0.002 0.000 1.023 51 E CA -0.578 55.818 56.400 -0.006 0.000 0.819 51 E CB 1.599 31.295 29.700 -0.007 0.000 1.076 51 E HN 0.719 nan 8.360 nan 0.000 0.396 52 K N 2.799 123.199 120.400 -0.000 0.000 2.001 52 K HA -0.154 4.166 4.320 0.000 0.000 0.214 52 K C 0.224 176.826 176.600 0.002 0.000 1.050 52 K CA 1.402 57.691 56.287 0.002 0.000 0.934 52 K CB -0.165 32.338 32.500 0.004 0.000 0.718 52 K HN 0.668 nan 8.250 nan 0.000 0.443 53 R N -0.621 119.880 120.500 0.001 0.000 2.650 53 R HA -0.175 4.165 4.340 0.000 0.000 0.315 53 R C -1.552 174.749 176.300 0.002 0.000 0.986 53 R CA 0.220 56.321 56.100 0.001 0.000 0.744 53 R CB -1.564 28.737 30.300 0.001 0.000 2.072 53 R HN 0.290 nan 8.270 nan 0.000 0.477 54 A N 3.111 125.933 122.820 0.003 0.000 2.320 54 A HA 0.321 4.641 4.320 0.000 0.000 0.287 54 A C 1.396 178.981 177.584 0.002 0.000 1.181 54 A CA 0.183 52.222 52.037 0.003 0.000 0.831 54 A CB 0.901 19.903 19.000 0.003 0.000 1.102 54 A HN 0.740 nan 8.150 nan 0.000 0.513 55 T N -0.615 113.940 114.554 0.002 0.000 3.284 55 T HA 0.326 4.676 4.350 0.000 0.000 0.252 55 T C 0.472 175.174 174.700 0.002 0.000 1.144 55 T CA 0.634 62.735 62.100 0.002 0.000 1.021 55 T CB -0.538 68.331 68.868 0.002 0.000 0.984 55 T HN 1.238 nan 8.240 nan 0.000 0.545 56 S N 0.484 116.186 115.700 0.002 0.000 2.633 56 S HA 0.420 4.890 4.470 0.000 0.000 0.271 56 S C -2.512 172.089 174.600 0.002 0.000 1.112 56 S CA -0.769 57.433 58.200 0.002 0.000 0.828 56 S CB 1.415 64.617 63.200 0.002 0.000 1.086 56 S HN -0.011 nan 8.310 nan 0.000 0.461 57 P HA 0.156 nan 4.420 nan 0.000 0.224 57 P C 1.413 178.715 177.300 0.003 0.000 1.157 57 P CA 0.547 63.648 63.100 0.002 0.000 0.799 57 P CB 0.022 31.723 31.700 0.002 0.000 0.809 58 L N -0.682 120.543 121.223 0.003 0.000 2.376 58 L HA 0.037 4.377 4.340 0.000 0.000 0.219 58 L C 1.510 178.382 176.870 0.004 0.000 1.133 58 L CA 0.038 54.880 54.840 0.003 0.000 0.816 58 L CB -0.388 41.673 42.059 0.003 0.000 0.933 58 L HN 0.052 nan 8.230 nan 0.000 0.449 59 L N 2.203 123.429 121.223 0.004 0.000 2.418 59 L HA 0.075 4.415 4.340 0.000 0.000 0.274 59 L C 0.165 177.038 176.870 0.005 0.000 1.135 59 L CA 0.410 55.252 54.840 0.004 0.000 0.870 59 L CB 0.422 42.484 42.059 0.004 0.000 1.154 59 L HN 0.238 nan 8.230 nan 0.000 0.462 60 E N 3.528 123.732 120.200 0.006 0.000 1.939 60 E HA -0.051 4.299 4.350 0.000 0.000 0.259 60 E C 1.413 178.017 176.600 0.007 0.000 1.259 60 E CA 0.298 56.702 56.400 0.006 0.000 0.971 60 E CB 0.374 30.078 29.700 0.007 0.000 1.055 60 E HN 0.763 nan 8.360 nan 0.000 0.420 61 S N 2.905 118.609 115.700 0.007 0.000 2.441 61 S HA -0.231 4.239 4.470 0.000 0.000 0.242 61 S C 1.185 175.791 174.600 0.010 0.000 1.018 61 S CA 1.716 59.921 58.200 0.008 0.000 0.988 61 S CB -0.164 63.041 63.200 0.007 0.000 0.778 61 S HN 0.559 nan 8.310 nan 0.000 0.498 62 D N 1.450 121.856 120.400 0.011 0.000 2.339 62 D HA 0.070 4.710 4.640 0.000 0.000 0.217 62 D C 1.446 177.754 176.300 0.014 0.000 1.050 62 D CA 0.650 54.658 54.000 0.013 0.000 0.856 62 D CB -0.484 40.324 40.800 0.014 0.000 0.922 62 D HN 0.606 nan 8.370 nan 0.000 0.518 63 S N -0.166 115.542 115.700 0.012 0.000 2.634 63 S HA 0.165 4.635 4.470 0.000 0.000 0.221 63 S C 0.638 175.246 174.600 0.012 0.000 0.952 63 S CA -0.669 57.538 58.200 0.012 0.000 0.930 63 S CB -0.538 62.668 63.200 0.010 0.000 0.780 63 S HN 0.207 nan 8.310 nan 0.000 0.498 64 I N 2.521 123.099 120.570 0.012 0.000 2.287 64 I HA 0.302 4.472 4.170 0.000 0.000 0.290 64 I C 0.063 176.188 176.117 0.014 0.000 1.069 64 I CA -0.109 61.198 61.300 0.011 0.000 1.237 64 I CB 0.942 38.948 38.000 0.009 0.000 1.418 64 I HN 0.336 nan 8.210 nan 0.000 0.481 65 E N 6.971 127.180 120.200 0.015 0.000 2.028 65 E HA 0.211 4.561 4.350 0.000 0.000 0.266 65 E C 0.006 176.616 176.600 0.017 0.000 0.962 65 E CA -0.225 56.187 56.400 0.021 0.000 0.784 65 E CB 0.624 30.337 29.700 0.021 0.000 1.114 65 E HN 0.467 nan 8.360 nan 0.000 0.414 66 K N 3.866 124.278 120.400 0.020 0.000 2.413 66 K HA 0.320 4.640 4.320 0.000 0.000 0.204 66 K C -0.281 176.335 176.600 0.027 0.000 1.041 66 K CA -0.006 56.291 56.287 0.016 0.000 1.082 66 K CB 0.756 33.262 32.500 0.009 0.000 0.871 66 K HN 0.464 nan 8.250 nan 0.000 0.535 67 I N 1.971 122.573 120.570 0.053 0.000 2.500 67 I HA 0.201 4.371 4.170 0.000 0.000 0.286 67 I C -0.626 175.577 176.117 0.143 0.000 1.063 67 I CA -1.165 60.200 61.300 0.108 0.000 1.062 67 I CB 1.927 40.008 38.000 0.135 0.000 1.223 67 I HN -0.262 nan 8.210 nan 0.000 0.435 68 V N 1.668 121.617 119.914 0.058 0.000 3.074 68 V HA 0.603 4.723 4.120 0.000 0.000 0.314 68 V C -0.478 175.412 176.094 -0.340 0.000 1.117 68 V CA -0.781 61.502 62.300 -0.028 0.000 1.014 68 V CB 2.062 33.850 31.823 -0.059 0.000 1.057 68 V HN 0.791 nan 8.190 nan 0.000 0.438 69 E N 0.997 120.981 120.200 -0.361 0.000 2.197 69 E HA 0.372 4.722 4.350 0.000 0.000 0.281 69 E C -0.191 176.194 176.600 -0.359 0.000 0.995 69 E CA -0.786 55.222 56.400 -0.653 0.000 0.808 69 E CB 1.530 31.068 29.700 -0.269 0.000 1.093 69 E HN 0.661 nan 8.360 nan 0.000 0.394 70 I N 2.616 122.956 120.570 -0.384 0.000 2.512 70 I HA 0.124 4.294 4.170 0.000 0.000 0.247 70 I C 0.838 176.861 176.117 -0.156 0.000 1.094 70 I CA 0.865 62.024 61.300 -0.235 0.000 1.427 70 I CB -0.588 37.265 38.000 -0.246 0.000 1.149 70 I HN 0.589 nan 8.210 nan 0.000 0.438 71 D N -1.403 118.909 120.400 -0.146 0.000 2.752 71 D HA 0.281 4.921 4.640 0.000 0.000 0.313 71 D C 0.853 177.207 176.300 0.090 0.000 1.225 71 D CA -0.556 53.452 54.000 0.014 0.000 0.976 71 D CB 1.567 42.451 40.800 0.140 0.000 1.443 71 D HN -0.260 nan 8.370 nan 0.000 0.515 72 R N -0.736 119.894 120.500 0.216 0.000 2.237 72 R HA -0.102 4.238 4.340 0.000 0.000 0.219 72 R C 0.795 177.282 176.300 0.311 0.000 1.080 72 R CA 1.137 57.369 56.100 0.221 0.000 0.995 72 R CB -0.085 30.304 30.300 0.148 0.000 0.875 72 R HN 0.413 nan 8.270 nan 0.000 0.462 73 H N -2.304 116.814 119.070 0.081 0.000 2.785 73 H HA 0.340 4.896 4.556 0.000 0.000 0.268 73 H C -0.171 175.218 175.328 0.102 0.000 1.153 73 H CA -0.446 55.673 56.048 0.120 0.000 1.111 73 H CB 0.026 29.853 29.762 0.109 0.000 1.633 73 H HN -0.002 nan 8.280 nan 0.000 0.576 74 I N 0.826 121.278 120.570 -0.196 0.000 2.571 74 I HA 0.554 4.724 4.170 0.000 0.000 0.289 74 I C -0.381 175.504 176.117 -0.387 0.000 1.115 74 I CA -0.809 60.321 61.300 -0.284 0.000 1.045 74 I CB 2.497 40.239 38.000 -0.431 0.000 1.238 74 I HN 0.309 nan 8.210 nan 0.000 0.424 75 G N 3.824 112.408 108.800 -0.360 0.000 2.672 75 G HA2 0.747 4.707 3.960 0.000 0.000 0.292 75 G HA3 0.747 4.707 3.960 0.000 0.000 0.292 75 G C -1.352 173.407 174.900 -0.234 0.000 1.375 75 G CA -0.631 44.015 45.100 -0.757 0.000 0.890 75 G HN 0.870 nan 8.290 nan 0.000 0.476 76 C N -1.171 118.022 119.300 -0.180 0.000 3.241 76 C HA 0.983 5.443 4.460 0.000 0.000 0.312 76 C C -0.064 174.937 174.990 0.018 0.000 1.350 76 C CA -0.285 58.712 59.018 -0.037 0.000 1.415 76 C CB 1.134 28.835 27.740 -0.064 0.000 1.770 76 C HN 1.733 nan 8.230 nan 0.000 0.466 77 A N 2.767 125.604 122.820 0.030 0.000 2.365 77 A HA 0.907 5.227 4.320 0.000 0.000 0.318 77 A C -0.491 177.102 177.584 0.015 0.000 1.091 77 A CA -0.573 51.480 52.037 0.027 0.000 0.763 77 A CB 1.244 20.259 19.000 0.025 0.000 1.248 77 A HN 1.565 nan 8.150 nan 0.000 0.442 78 M N 0.614 120.219 119.600 0.007 0.000 2.528 78 M HA 0.804 5.284 4.480 0.000 0.000 0.321 78 M C -0.647 175.658 176.300 0.008 0.000 1.153 78 M CA -0.469 54.834 55.300 0.004 0.000 0.951 78 M CB 2.031 34.624 32.600 -0.012 0.000 1.705 78 M HN 0.511 nan 8.290 nan 0.000 0.451 79 S N 1.248 116.959 115.700 0.017 0.000 2.571 79 S HA 0.917 5.387 4.470 0.000 0.000 0.284 79 S C -0.209 174.407 174.600 0.025 0.000 1.128 79 S CA 0.661 58.871 58.200 0.017 0.000 0.970 79 S CB 1.438 64.648 63.200 0.017 0.000 1.039 79 S HN 1.549 nan 8.310 nan 0.000 0.485 80 G N 3.165 111.977 108.800 0.020 0.000 2.384 80 G HA2 -0.101 3.859 3.960 0.000 0.000 0.200 80 G HA3 -0.101 3.859 3.960 0.000 0.000 0.200 80 G C -1.172 173.740 174.900 0.020 0.000 1.205 80 G CA -0.572 44.543 45.100 0.025 0.000 1.116 80 G HN 0.952 nan 8.290 nan 0.000 0.547 81 L N 2.355 123.594 121.223 0.026 0.000 2.600 81 L HA 0.240 4.580 4.340 0.000 0.000 0.278 81 L C 2.292 179.173 176.870 0.018 0.000 1.139 81 L CA 0.537 55.392 54.840 0.025 0.000 0.933 81 L CB 0.358 42.438 42.059 0.035 0.000 1.266 81 L HN 0.897 nan 8.230 nan 0.000 0.471 82 T N -1.593 112.966 114.554 0.008 0.000 3.023 82 T HA -0.070 4.280 4.350 0.000 0.000 0.266 82 T C 1.813 176.509 174.700 -0.006 0.000 1.093 82 T CA 0.638 62.736 62.100 -0.003 0.000 1.129 82 T CB 0.140 69.006 68.868 -0.003 0.000 0.899 82 T HN 0.592 nan 8.240 nan 0.000 0.491 83 A N 2.143 124.966 122.820 0.006 0.000 2.019 83 A HA -0.096 4.224 4.320 0.000 0.000 0.219 83 A C 2.040 179.632 177.584 0.012 0.000 1.164 83 A CA 1.652 53.694 52.037 0.009 0.000 0.644 83 A CB -0.771 18.239 19.000 0.018 0.000 0.805 83 A HN 0.446 nan 8.150 nan 0.000 0.449 84 D N 0.110 120.524 120.400 0.023 0.000 2.144 84 D HA -0.017 4.623 4.640 0.000 0.000 0.199 84 D C 2.128 178.369 176.300 -0.098 0.000 0.984 84 D CA 1.363 55.392 54.000 0.047 0.000 0.834 84 D CB -0.326 40.548 40.800 0.124 0.000 0.955 84 D HN 0.434 nan 8.370 nan 0.000 0.465 85 A N 0.931 123.681 122.820 -0.117 0.000 2.070 85 A HA -0.172 4.148 4.320 0.000 0.000 0.220 85 A C 2.014 179.508 177.584 -0.150 0.000 1.159 85 A CA 0.864 52.791 52.037 -0.182 0.000 0.656 85 A CB -0.194 18.739 19.000 -0.113 0.000 0.800 85 A HN -0.007 nan 8.150 nan 0.000 0.453 86 R N 1.001 121.451 120.500 -0.083 0.000 2.115 86 R HA -0.171 4.169 4.340 0.000 0.000 0.239 86 R C 2.500 178.768 176.300 -0.052 0.000 1.133 86 R CA 2.059 58.128 56.100 -0.051 0.000 0.935 86 R CB -1.655 28.634 30.300 -0.017 0.000 0.853 86 R HN 0.722 nan 8.270 nan 0.000 0.433 87 S N 0.259 115.933 115.700 -0.044 0.000 2.447 87 S HA -0.066 4.404 4.470 0.000 0.000 0.233 87 S C 2.100 176.670 174.600 -0.050 0.000 1.006 87 S CA 1.054 59.249 58.200 -0.008 0.000 0.957 87 S CB -0.248 62.992 63.200 0.066 0.000 0.773 87 S HN 0.223 nan 8.310 nan 0.000 0.507 88 M N 0.685 120.166 119.600 -0.199 0.000 2.200 88 M HA 0.045 4.525 4.480 0.000 0.000 0.265 88 M C 1.788 178.038 176.300 -0.083 0.000 1.066 88 M CA 1.034 56.200 55.300 -0.223 0.000 1.127 88 M CB -0.464 31.883 32.600 -0.422 0.000 1.379 88 M HN 0.268 nan 8.290 nan 0.000 0.420 89 I N 0.397 120.911 120.570 -0.093 0.000 2.202 89 I HA -0.218 3.952 4.170 0.000 0.000 0.242 89 I C 2.403 178.492 176.117 -0.047 0.000 1.091 89 I CA 1.583 62.838 61.300 -0.075 0.000 1.368 89 I CB -1.436 36.518 38.000 -0.076 0.000 1.058 89 I HN 0.287 nan 8.210 nan 0.000 0.410 90 E N 0.915 121.102 120.200 -0.022 0.000 2.070 90 E HA -0.311 4.039 4.350 0.000 0.000 0.197 90 E C 2.311 178.913 176.600 0.004 0.000 1.004 90 E CA 1.982 58.378 56.400 -0.007 0.000 0.805 90 E CB -0.448 29.261 29.700 0.015 0.000 0.744 90 E HN 0.571 nan 8.360 nan 0.000 0.451 91 H N -0.477 118.565 119.070 -0.046 0.000 2.321 91 H HA 0.008 4.564 4.556 0.000 0.000 0.300 91 H C 1.815 177.110 175.328 -0.055 0.000 1.087 91 H CA 2.414 58.440 56.048 -0.036 0.000 1.319 91 H CB -0.502 29.245 29.762 -0.024 0.000 1.379 91 H HN 0.235 nan 8.280 nan 0.000 0.501 92 A N 0.827 123.615 122.820 -0.053 0.000 1.908 92 A HA -0.196 4.124 4.320 0.000 0.000 0.218 92 A C 2.450 179.935 177.584 -0.165 0.000 1.181 92 A CA 1.798 53.760 52.037 -0.126 0.000 0.627 92 A CB -0.515 18.430 19.000 -0.091 0.000 0.818 92 A HN 0.515 nan 8.150 nan 0.000 0.445 93 R N -1.163 119.260 120.500 -0.129 0.000 2.066 93 R HA -0.069 4.271 4.340 0.000 0.000 0.232 93 R C 2.339 178.568 176.300 -0.118 0.000 1.131 93 R CA 1.796 57.830 56.100 -0.111 0.000 0.955 93 R CB -0.744 29.507 30.300 -0.082 0.000 0.851 93 R HN 0.520 nan 8.270 nan 0.000 0.432 94 T N 0.951 115.422 114.554 -0.139 0.000 2.708 94 T HA -0.155 4.195 4.350 0.000 0.000 0.266 94 T C 1.951 176.541 174.700 -0.183 0.000 1.037 94 T CA 1.459 63.473 62.100 -0.144 0.000 1.146 94 T CB -0.292 68.494 68.868 -0.137 0.000 0.865 94 T HN 0.383 nan 8.240 nan 0.000 0.435 95 A N 1.421 124.077 122.820 -0.272 0.000 1.908 95 A HA 0.083 4.403 4.320 0.000 0.000 0.218 95 A C 2.621 180.134 177.584 -0.118 0.000 1.181 95 A CA 1.969 53.864 52.037 -0.236 0.000 0.627 95 A CB -1.081 17.719 19.000 -0.332 0.000 0.818 95 A HN 0.522 nan 8.150 nan 0.000 0.445 96 A N -0.730 122.023 122.820 -0.112 0.000 1.873 96 A HA 0.043 4.363 4.320 0.000 0.000 0.215 96 A C 2.222 179.805 177.584 -0.002 0.000 1.186 96 A CA 1.724 53.734 52.037 -0.045 0.000 0.616 96 A CB -0.876 18.094 19.000 -0.050 0.000 0.823 96 A HN 0.398 nan 8.150 nan 0.000 0.442 97 V N -0.478 119.409 119.914 -0.045 0.000 2.427 97 V HA -0.188 3.932 4.120 0.000 0.000 0.248 97 V C 2.708 178.739 176.094 -0.105 0.000 1.051 97 V CA 2.369 64.638 62.300 -0.051 0.000 1.048 97 V CB -1.172 30.614 31.823 -0.062 0.000 0.666 97 V HN 0.579 nan 8.190 nan 0.000 0.456 98 T N -0.982 113.472 114.554 -0.165 0.000 2.708 98 T HA -0.256 4.094 4.350 0.000 0.000 0.266 98 T C 1.875 176.358 174.700 -0.363 0.000 1.037 98 T CA 2.116 63.999 62.100 -0.361 0.000 1.146 98 T CB -0.370 68.290 68.868 -0.347 0.000 0.865 98 T HN 0.719 nan 8.240 nan 0.000 0.435 99 H N 1.336 120.307 119.070 -0.165 0.000 2.426 99 H HA -0.048 4.508 4.556 0.000 0.000 0.298 99 H C 2.368 177.755 175.328 0.098 0.000 1.107 99 H CA 1.717 57.785 56.048 0.033 0.000 1.298 99 H CB -0.128 29.639 29.762 0.008 0.000 1.377 99 H HN 0.208 nan 8.280 nan 0.000 0.519 100 N N -0.005 118.755 118.700 0.101 0.000 2.171 100 N HA -0.136 4.604 4.740 0.000 0.000 0.184 100 N C 2.010 177.514 175.510 -0.011 0.000 1.021 100 N CA 1.033 54.130 53.050 0.078 0.000 0.854 100 N CB -0.132 38.390 38.487 0.057 0.000 0.994 100 N HN 0.390 nan 8.380 nan 0.000 0.426 101 L N 0.896 122.056 121.223 -0.106 0.000 2.042 101 L HA -0.146 4.194 4.340 0.000 0.000 0.210 101 L C 1.611 178.496 176.870 0.026 0.000 1.076 101 L CA 1.694 56.480 54.840 -0.091 0.000 0.749 101 L CB -1.028 40.911 42.059 -0.201 0.000 0.893 101 L HN 0.185 nan 8.230 nan 0.000 0.432 102 Y N -2.209 118.007 120.300 -0.140 0.000 2.420 102 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 102 Y C 1.589 177.094 175.900 -0.659 0.000 1.119 102 Y CA 0.357 58.239 58.100 -0.363 0.000 1.229 102 Y CB -0.728 37.495 38.460 -0.396 0.000 1.026 102 Y HN 0.220 nan 8.280 nan 0.000 0.554 103 Y N -0.805 119.435 120.300 -0.100 0.000 2.500 103 Y HA 0.229 4.779 4.550 0.000 0.000 0.246 103 Y C 0.252 176.123 175.900 -0.048 0.000 1.146 103 Y CA -0.753 57.270 58.100 -0.127 0.000 1.230 103 Y CB 0.319 38.592 38.460 -0.311 0.000 1.214 103 Y HN -0.075 nan 8.280 nan 0.000 0.526 104 D N 2.389 122.825 120.400 0.059 0.000 2.735 104 D HA -0.216 4.424 4.640 0.000 0.000 0.235 104 D C -0.316 176.037 176.300 0.089 0.000 1.175 104 D CA 1.650 55.682 54.000 0.054 0.000 0.683 104 D CB -0.661 40.157 40.800 0.029 0.000 1.008 104 D HN 0.741 nan 8.370 nan 0.000 0.416 105 E N -1.179 119.100 120.200 0.133 0.000 2.409 105 E HA 0.403 4.753 4.350 0.000 0.000 0.280 105 E C -1.459 175.248 176.600 0.177 0.000 1.079 105 E CA -1.129 55.354 56.400 0.139 0.000 0.840 105 E CB 0.585 30.390 29.700 0.175 0.000 1.309 105 E HN -0.128 nan 8.360 nan 0.000 0.447 106 D N 1.039 121.474 120.400 0.059 0.000 2.372 106 D HA 0.236 4.876 4.640 0.000 0.000 0.243 106 D C -0.345 175.962 176.300 0.012 0.000 1.121 106 D CA -0.191 53.802 54.000 -0.012 0.000 0.898 106 D CB 1.048 41.692 40.800 -0.259 0.000 1.202 106 D HN 0.457 nan 8.370 nan 0.000 0.428 107 I N 1.634 122.206 120.570 0.002 0.000 2.496 107 I HA 0.019 4.189 4.170 0.000 0.000 0.285 107 I C 0.211 176.252 176.117 -0.126 0.000 1.080 107 I CA -0.215 60.895 61.300 -0.318 0.000 1.404 107 I CB 0.165 38.005 38.000 -0.266 0.000 1.403 107 I HN 0.172 nan 8.210 nan 0.000 0.539 108 N N 5.073 123.632 118.700 -0.235 0.000 2.483 108 N HA 0.021 4.761 4.740 0.000 0.000 0.264 108 N C 1.218 176.626 175.510 -0.171 0.000 1.197 108 N CA -0.393 52.574 53.050 -0.139 0.000 0.927 108 N CB 1.212 39.614 38.487 -0.140 0.000 1.065 108 N HN 0.559 nan 8.380 nan 0.000 0.461 109 V N 2.133 121.978 119.914 -0.116 0.000 2.370 109 V HA -0.299 3.821 4.120 0.000 0.000 0.252 109 V C 2.206 178.073 176.094 -0.378 0.000 1.068 109 V CA 1.757 63.968 62.300 -0.148 0.000 1.061 109 V CB -0.586 31.281 31.823 0.072 0.000 0.656 109 V HN 0.799 nan 8.190 nan 0.000 0.455 110 E N 0.147 120.129 120.200 -0.364 0.000 2.072 110 E HA -0.182 4.168 4.350 0.000 0.000 0.191 110 E C 2.370 178.606 176.600 -0.606 0.000 0.985 110 E CA 1.511 57.486 56.400 -0.709 0.000 0.801 110 E CB -0.053 29.517 29.700 -0.215 0.000 0.750 110 E HN 0.630 nan 8.360 nan 0.000 0.452 111 S N 1.548 117.036 115.700 -0.353 0.000 2.368 111 S HA -0.130 4.340 4.470 0.000 0.000 0.225 111 S C 1.836 176.253 174.600 -0.306 0.000 1.030 111 S CA 0.715 58.748 58.200 -0.279 0.000 0.999 111 S CB -0.290 62.773 63.200 -0.229 0.000 0.844 111 S HN 0.335 nan 8.310 nan 0.000 0.459 112 L N 2.010 123.033 121.223 -0.332 0.000 2.042 112 L HA -0.129 4.211 4.340 0.000 0.000 0.210 112 L C 2.045 178.710 176.870 -0.342 0.000 1.076 112 L CA 1.995 56.661 54.840 -0.290 0.000 0.749 112 L CB -1.935 39.955 42.059 -0.281 0.000 0.893 112 L HN 0.282 nan 8.230 nan 0.000 0.432 113 T N -0.083 114.137 114.554 -0.556 0.000 2.674 113 T HA -0.251 4.099 4.350 0.000 0.000 0.265 113 T C 1.722 176.020 174.700 -0.671 0.000 1.039 113 T CA 1.825 63.490 62.100 -0.725 0.000 1.150 113 T CB -0.207 67.856 68.868 -1.341 0.000 0.864 113 T HN 0.320 nan 8.240 nan 0.000 0.427 114 Q N 1.258 120.616 119.800 -0.735 0.000 2.197 114 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 114 Q C 2.369 178.309 176.000 -0.101 0.000 0.984 114 Q CA 2.064 57.687 55.803 -0.301 0.000 0.869 114 Q CB -0.842 27.829 28.738 -0.111 0.000 0.906 114 Q HN 0.452 nan 8.270 nan 0.000 0.426 115 S N -1.552 114.082 115.700 -0.109 0.000 2.368 115 S HA -0.100 4.370 4.470 0.000 0.000 0.225 115 S C 1.798 176.457 174.600 0.097 0.000 1.030 115 S CA 1.314 59.537 58.200 0.037 0.000 0.999 115 S CB -0.339 62.879 63.200 0.030 0.000 0.844 115 S HN 0.315 nan 8.310 nan 0.000 0.459 116 V N 1.078 121.005 119.914 0.022 0.000 2.358 116 V HA -0.171 3.949 4.120 0.000 0.000 0.246 116 V C 2.620 178.716 176.094 0.004 0.000 1.047 116 V CA 1.717 64.026 62.300 0.016 0.000 1.035 116 V CB -1.085 30.710 31.823 -0.047 0.000 0.658 116 V HN 0.657 nan 8.190 nan 0.000 0.452 117 C N 0.245 119.553 119.300 0.013 0.000 2.419 117 C HA -0.124 4.336 4.460 0.000 0.000 0.283 117 C C 2.344 177.387 174.990 0.089 0.000 1.373 117 C CA 0.644 59.715 59.018 0.089 0.000 1.781 117 C CB -1.143 26.706 27.740 0.182 0.000 1.886 117 C HN 0.576 nan 8.230 nan 0.000 0.520 118 D N 0.811 121.244 120.400 0.054 0.000 2.310 118 D HA -0.025 4.615 4.640 0.000 0.000 0.212 118 D C 1.940 178.253 176.300 0.022 0.000 0.965 118 D CA 0.841 54.864 54.000 0.039 0.000 0.879 118 D CB -0.186 40.636 40.800 0.037 0.000 0.921 118 D HN 0.497 nan 8.370 nan 0.000 0.510 119 L N -0.058 121.178 121.223 0.022 0.000 2.270 119 L HA 0.115 4.455 4.340 0.000 0.000 0.210 119 L C 2.477 179.443 176.870 0.160 0.000 1.104 119 L CA 0.405 55.283 54.840 0.063 0.000 0.804 119 L CB -0.515 41.602 42.059 0.097 0.000 0.937 119 L HN -0.081 nan 8.230 nan 0.000 0.450 120 A N 1.464 124.418 122.820 0.223 0.000 1.873 120 A HA -0.262 4.058 4.320 0.000 0.000 0.219 120 A C 2.067 179.791 177.584 0.234 0.000 1.269 120 A CA 2.026 54.203 52.037 0.233 0.000 0.671 120 A CB -1.084 18.038 19.000 0.203 0.000 0.842 120 A HN 0.412 nan 8.150 nan 0.000 0.460 121 L N -0.636 120.703 121.223 0.193 0.000 2.650 121 L HA 0.016 4.356 4.340 0.000 0.000 0.235 121 L C 0.882 177.658 176.870 -0.157 0.000 1.149 121 L CA -0.057 54.855 54.840 0.120 0.000 0.887 121 L CB -0.330 41.697 42.059 -0.054 0.000 1.021 121 L HN 0.302 nan 8.230 nan 0.000 0.441 122 R N 1.432 121.941 120.500 0.016 0.000 4.576 122 R HA 0.146 4.486 4.340 0.000 0.000 0.185 122 R C -0.668 175.634 176.300 0.002 0.000 1.837 122 R CA 0.064 56.131 56.100 -0.054 0.000 1.520 122 R CB -0.614 29.672 30.300 -0.022 0.000 1.403 122 R HN 0.138 nan 8.270 nan 0.000 0.831 126 R N 1.674 122.149 120.500 -0.042 0.000 2.488 126 R HA 0.145 4.485 4.340 0.000 0.000 0.306 126 R C -0.436 175.845 176.300 -0.032 0.000 1.271 126 R CA -0.314 55.756 56.100 -0.050 0.000 1.022 126 R CB -0.115 30.123 30.300 -0.103 0.000 1.054 126 R HN 0.059 nan 8.270 nan 0.000 0.500 127 L N 4.894 126.109 121.223 -0.014 0.000 2.262 127 L HA 0.503 4.843 4.340 0.000 0.000 0.288 127 L C -0.697 176.173 176.870 -0.001 0.000 1.035 127 L CA -0.505 54.333 54.840 -0.003 0.000 0.820 127 L CB 0.928 42.988 42.059 0.001 0.000 1.204 127 L HN 0.830 nan 8.230 nan 0.000 0.424 128 M N 3.165 122.768 119.600 0.006 0.000 2.438 128 M HA 0.056 4.536 4.480 0.000 0.000 0.215 128 M C 0.325 176.636 176.300 0.019 0.000 0.924 128 M CA 0.170 55.462 55.300 -0.014 0.000 0.783 128 M CB 1.389 33.950 32.600 -0.065 0.000 2.350 128 M HN 0.644 nan 8.290 nan 0.000 0.448 129 S N 4.135 119.834 115.700 -0.002 0.000 2.383 129 S HA 0.017 4.487 4.470 0.000 0.000 0.227 129 S C 0.609 175.212 174.600 0.005 0.000 1.026 129 S CA 1.042 59.251 58.200 0.014 0.000 0.981 129 S CB -0.073 63.128 63.200 0.001 0.000 0.818 129 S HN 0.806 nan 8.310 nan 0.000 0.472 130 R N -0.117 120.322 120.500 -0.103 0.000 2.869 130 R HA 0.750 5.090 4.340 0.000 0.000 0.263 130 R C -3.551 172.400 176.300 -0.581 0.000 1.066 130 R CA -2.355 53.589 56.100 -0.261 0.000 0.960 130 R CB 0.100 30.297 30.300 -0.172 0.000 1.221 130 R HN -0.001 nan 8.270 nan 0.000 0.474 131 P HA 0.175 nan 4.420 nan 0.000 0.277 131 P C -0.957 176.059 177.300 -0.474 0.000 1.271 131 P CA -0.417 62.099 63.100 -0.973 0.000 0.795 131 P CB 0.327 31.462 31.700 -0.942 0.000 1.101 132 F N -0.521 119.307 119.950 -0.202 0.000 2.429 132 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 132 F C 1.770 177.520 175.800 -0.082 0.000 1.109 132 F CA -0.047 57.892 58.000 -0.102 0.000 1.232 132 F CB 0.446 39.410 39.000 -0.059 0.000 1.157 132 F HN 0.298 nan 8.300 nan 0.000 0.564 133 G N 2.544 111.439 108.800 0.158 0.000 3.814 133 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 133 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 133 G C -1.011 173.934 174.900 0.075 0.000 1.243 133 G CA -0.035 45.114 45.100 0.082 0.000 1.053 133 G HN 0.473 nan 8.290 nan 0.000 0.562 134 V N -0.423 119.541 119.914 0.084 0.000 2.971 134 V HA 0.850 4.970 4.120 0.000 0.000 0.309 134 V C -0.830 175.293 176.094 0.048 0.000 1.130 134 V CA -0.517 61.809 62.300 0.044 0.000 0.964 134 V CB 1.975 33.798 31.823 0.000 0.000 1.029 134 V HN 0.465 nan 8.190 nan 0.000 0.427 135 A N 5.916 128.775 122.820 0.065 0.000 2.299 135 A HA 0.993 5.313 4.320 0.000 0.000 0.332 135 A C -1.236 176.403 177.584 0.091 0.000 1.131 135 A CA -0.740 51.360 52.037 0.105 0.000 0.844 135 A CB 1.398 20.521 19.000 0.206 0.000 1.251 135 A HN 0.928 nan 8.150 nan 0.000 0.486 136 L N 0.076 121.379 121.223 0.132 0.000 2.409 136 L HA 0.516 4.856 4.340 0.000 0.000 0.262 136 L C -1.193 175.782 176.870 0.176 0.000 0.992 136 L CA -0.396 54.504 54.840 0.099 0.000 0.817 136 L CB 2.107 44.181 42.059 0.026 0.000 1.350 136 L HN 0.562 nan 8.230 nan 0.000 0.411 137 L N 3.618 124.907 121.223 0.110 0.000 2.316 137 L HA 0.543 4.883 4.340 0.000 0.000 0.280 137 L C -0.743 176.188 176.870 0.101 0.000 1.006 137 L CA -0.267 54.644 54.840 0.119 0.000 0.836 137 L CB 1.652 43.739 42.059 0.047 0.000 1.221 137 L HN 0.440 nan 8.230 nan 0.000 0.418 138 I N 3.372 124.032 120.570 0.150 0.000 2.339 138 I HA 0.610 4.780 4.170 0.000 0.000 0.290 138 I C 0.082 176.306 176.117 0.178 0.000 0.994 138 I CA -0.295 61.074 61.300 0.116 0.000 1.191 138 I CB 1.774 39.816 38.000 0.070 0.000 1.343 138 I HN 0.595 nan 8.210 nan 0.000 0.458 139 A N 4.657 127.551 122.820 0.123 0.000 2.393 139 A HA 0.981 5.301 4.320 0.000 0.000 0.306 139 A C -0.295 177.378 177.584 0.149 0.000 1.050 139 A CA -0.391 51.739 52.037 0.154 0.000 0.724 139 A CB 1.833 20.920 19.000 0.145 0.000 1.248 139 A HN 0.868 nan 8.150 nan 0.000 0.424 140 G N 0.322 109.237 108.800 0.192 0.000 2.428 140 G HA2 0.539 4.499 3.960 0.000 0.000 0.304 140 G HA3 0.539 4.499 3.960 0.000 0.000 0.304 140 G C -1.829 173.235 174.900 0.274 0.000 1.303 140 G CA -0.414 44.800 45.100 0.190 0.000 0.825 140 G HN 1.219 nan 8.290 nan 0.000 0.484 141 H N 0.268 119.411 119.070 0.122 0.000 2.851 141 H HA 0.674 5.230 4.556 -0.000 0.000 0.372 141 H C -1.726 173.642 175.328 0.068 0.000 1.158 141 H CA -0.131 55.917 56.048 0.000 0.000 1.159 141 H CB 2.626 32.247 29.762 -0.235 0.000 1.757 141 H HN 0.791 nan 8.280 nan 0.000 0.546 142 D N 1.628 121.695 120.400 -0.555 0.000 2.655 142 D HA 0.331 4.971 4.640 0.000 0.000 0.229 142 D C 0.357 176.400 176.300 -0.428 0.000 1.229 142 D CA -0.231 53.625 54.000 -0.239 0.000 0.807 142 D CB 0.953 41.729 40.800 -0.041 0.000 1.514 142 D HN 0.466 nan 8.370 nan 0.000 0.444 143 A N 0.917 123.645 122.820 -0.153 0.000 2.131 143 A HA -0.123 4.197 4.320 0.000 0.000 0.220 143 A C 0.999 178.525 177.584 -0.096 0.000 1.158 143 A CA 1.575 53.557 52.037 -0.091 0.000 0.665 143 A CB -0.730 18.263 19.000 -0.012 0.000 0.795 143 A HN 0.633 nan 8.150 nan 0.000 0.460 144 D N -1.477 118.861 120.400 -0.104 0.000 2.340 144 D HA 0.322 4.962 4.640 0.000 0.000 0.220 144 D C 1.169 177.429 176.300 -0.066 0.000 1.039 144 D CA 0.872 54.834 54.000 -0.064 0.000 0.866 144 D CB 0.385 41.160 40.800 -0.042 0.000 0.913 144 D HN 0.453 nan 8.370 nan 0.000 0.523 145 G N -0.864 107.758 108.800 -0.297 0.000 3.291 145 G HA2 0.276 4.236 3.960 0.000 0.000 0.173 145 G HA3 0.276 4.236 3.960 0.000 0.000 0.173 145 G C -1.186 173.493 174.900 -0.367 0.000 1.099 145 G CA -0.668 44.145 45.100 -0.479 0.000 0.794 145 G HN -0.040 nan 8.290 nan 0.000 0.651 146 Y N 1.292 121.658 120.300 0.109 0.000 2.442 146 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 146 Y C 0.776 176.706 175.900 0.051 0.000 1.129 146 Y CA 0.357 58.544 58.100 0.145 0.000 1.365 146 Y CB 0.890 39.456 38.460 0.176 0.000 1.233 146 Y HN 0.232 nan 8.280 nan 0.000 0.529 147 Q N 2.296 122.216 119.800 0.201 0.000 2.379 147 Q HA 0.607 4.947 4.340 0.000 0.000 0.278 147 Q C -1.921 174.066 176.000 -0.023 0.000 1.068 147 Q CA -1.154 54.655 55.803 0.009 0.000 0.816 147 Q CB 3.020 31.775 28.738 0.028 0.000 1.387 147 Q HN 0.544 nan 8.270 nan 0.000 0.413 148 L N 1.834 122.913 121.223 -0.240 0.000 2.385 148 L HA 0.699 5.040 4.340 0.000 0.000 0.273 148 L C -1.973 174.701 176.870 -0.327 0.000 0.990 148 L CA -0.182 54.584 54.840 -0.122 0.000 0.821 148 L CB 1.198 43.230 42.059 -0.046 0.000 1.279 148 L HN 0.549 nan 8.230 nan 0.000 0.412 149 F N 3.014 123.052 119.950 0.147 0.000 2.576 149 F HA 0.444 4.971 4.527 0.000 0.000 0.313 149 F C -0.419 175.562 175.800 0.302 0.000 1.078 149 F CA -0.550 57.579 58.000 0.214 0.000 0.921 149 F CB 1.758 40.797 39.000 0.065 0.000 1.232 149 F HN 0.498 nan 8.300 nan 0.000 0.459 150 H N 1.700 121.078 119.070 0.513 0.000 2.587 150 H HA 0.773 5.329 4.556 0.000 0.000 0.325 150 H C -1.435 174.129 175.328 0.393 0.000 1.012 150 H CA -0.813 55.470 56.048 0.391 0.000 1.213 150 H CB 1.138 31.183 29.762 0.471 0.000 1.431 150 H HN 0.798 nan 8.280 nan 0.000 0.492 151 A N 5.444 128.390 122.820 0.209 0.000 2.303 151 A HA 0.374 4.694 4.320 0.000 0.000 0.320 151 A C -0.557 177.008 177.584 -0.032 0.000 1.192 151 A CA -0.732 51.361 52.037 0.093 0.000 0.821 151 A CB 1.007 20.047 19.000 0.067 0.000 1.188 151 A HN 0.857 nan 8.150 nan 0.000 0.492 152 E N 2.577 122.747 120.200 -0.051 0.000 2.281 152 E HA 0.346 4.696 4.350 0.000 0.000 0.262 152 E C -2.111 174.526 176.600 0.061 0.000 0.933 152 E CA -1.969 54.411 56.400 -0.033 0.000 0.809 152 E CB 1.319 30.966 29.700 -0.088 0.000 1.242 152 E HN 0.316 nan 8.360 nan 0.000 0.418 153 P HA -0.143 nan 4.420 nan 0.000 0.231 153 P C 1.099 178.451 177.300 0.086 0.000 1.158 153 P CA 0.990 64.156 63.100 0.110 0.000 0.763 153 P CB 0.129 31.869 31.700 0.068 0.000 0.805 154 S N -1.659 114.084 115.700 0.072 0.000 2.406 154 S HA 0.110 4.580 4.470 0.000 0.000 0.228 154 S C 1.804 176.457 174.600 0.089 0.000 1.020 154 S CA 1.035 59.278 58.200 0.072 0.000 0.965 154 S CB -1.175 62.056 63.200 0.052 0.000 0.798 154 S HN 0.262 nan 8.310 nan 0.000 0.488 155 G N 0.718 109.575 108.800 0.095 0.000 2.184 155 G HA2 -0.142 3.818 3.960 0.000 0.000 0.206 155 G HA3 -0.142 3.818 3.960 0.000 0.000 0.206 155 G C 0.179 175.131 174.900 0.087 0.000 0.995 155 G CA 0.176 45.337 45.100 0.102 0.000 0.651 155 G HN 1.220 nan 8.290 nan 0.000 0.511 156 T N -0.902 113.686 114.554 0.057 0.000 2.952 156 T HA 0.879 5.229 4.350 0.000 0.000 0.286 156 T C -0.372 174.369 174.700 0.067 0.000 1.024 156 T CA -0.281 61.801 62.100 -0.030 0.000 1.029 156 T CB 2.353 71.168 68.868 -0.089 0.000 1.094 156 T HN 1.575 nan 8.240 nan 0.000 0.515 157 F N -0.966 118.934 119.950 -0.084 0.000 2.631 157 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 157 F C -2.143 173.630 175.800 -0.045 0.000 1.097 157 F CA -1.772 56.235 58.000 0.012 0.000 0.952 157 F CB 0.966 39.986 39.000 0.032 0.000 1.307 157 F HN 0.637 nan 8.300 nan 0.000 0.450 158 Y N 0.925 121.426 120.300 0.334 0.000 2.602 158 Y HA 0.645 5.195 4.550 0.000 0.000 0.342 158 Y C -0.369 175.666 175.900 0.224 0.000 1.029 158 Y CA -1.081 57.088 58.100 0.115 0.000 1.080 158 Y CB 2.148 40.526 38.460 -0.136 0.000 1.284 158 Y HN 0.795 nan 8.280 nan 0.000 0.485 159 R N 1.531 122.089 120.500 0.097 0.000 2.460 159 R HA 0.516 4.856 4.340 0.000 0.000 0.303 159 R C -2.033 174.075 176.300 -0.319 0.000 0.968 159 R CA -0.407 55.581 56.100 -0.187 0.000 0.889 159 R CB 0.741 30.869 30.300 -0.286 0.000 1.123 159 R HN 0.729 nan 8.270 nan 0.000 0.455 160 Y N 1.451 121.650 120.300 -0.169 0.000 2.536 160 Y HA 0.265 4.815 4.550 0.000 0.000 0.347 160 Y C 0.743 176.455 175.900 -0.313 0.000 1.000 160 Y CA -0.711 57.267 58.100 -0.203 0.000 1.051 160 Y CB 2.387 40.751 38.460 -0.161 0.000 1.259 160 Y HN 0.664 nan 8.280 nan 0.000 0.468 161 N N 0.805 119.315 118.700 -0.316 0.000 2.376 161 N HA 0.317 5.057 4.740 0.000 0.000 0.177 161 N C -0.578 174.559 175.510 -0.623 0.000 1.024 161 N CA 0.561 53.206 53.050 -0.675 0.000 0.893 161 N CB 0.406 37.950 38.487 -1.572 0.000 0.980 161 N HN 0.566 nan 8.380 nan 0.000 0.439 162 A N 0.501 123.067 122.820 -0.424 0.000 2.566 162 A HA 0.660 4.980 4.320 0.000 0.000 0.297 162 A C -1.474 175.971 177.584 -0.231 0.000 1.059 162 A CA -0.554 51.331 52.037 -0.254 0.000 0.691 162 A CB 1.657 20.523 19.000 -0.223 0.000 1.282 162 A HN 0.020 nan 8.150 nan 0.000 0.401 163 K N 0.632 120.874 120.400 -0.264 0.000 2.557 163 K HA 0.785 5.105 4.320 0.000 0.000 0.261 163 K C -1.407 174.989 176.600 -0.341 0.000 0.932 163 K CA 0.470 56.472 56.287 -0.474 0.000 0.829 163 K CB 1.998 33.985 32.500 -0.856 0.000 1.358 163 K HN 1.844 nan 8.250 nan 0.000 0.430 164 A N 4.232 126.847 122.820 -0.342 0.000 2.371 164 A HA 0.843 5.163 4.320 0.000 0.000 0.311 164 A C -0.946 176.482 177.584 -0.261 0.000 1.068 164 A CA -0.791 51.106 52.037 -0.233 0.000 0.744 164 A CB 0.405 19.315 19.000 -0.149 0.000 1.239 164 A HN 0.805 nan 8.150 nan 0.000 0.435 165 I N -0.725 119.725 120.570 -0.201 0.000 2.730 165 I HA 0.973 5.143 4.170 0.000 0.000 0.298 165 I C 0.154 176.226 176.117 -0.074 0.000 1.089 165 I CA -0.343 60.863 61.300 -0.157 0.000 1.041 165 I CB 2.268 40.171 38.000 -0.162 0.000 1.235 165 I HN 1.646 nan 8.210 nan 0.000 0.423 166 G N 3.168 111.945 108.800 -0.039 0.000 2.343 166 G HA2 -0.081 3.879 3.960 0.000 0.000 0.562 166 G HA3 -0.081 3.879 3.960 0.000 0.000 0.562 166 G C 0.278 175.169 174.900 -0.016 0.000 1.269 166 G CA -0.074 45.015 45.100 -0.018 0.000 1.011 166 G HN 1.318 nan 8.290 nan 0.000 0.498 167 S N -1.084 114.610 115.700 -0.010 0.000 2.387 167 S HA 0.035 4.505 4.470 0.000 0.000 0.230 167 S C 2.246 176.839 174.600 -0.013 0.000 1.035 167 S CA 2.363 60.558 58.200 -0.007 0.000 1.014 167 S CB -0.411 62.786 63.200 -0.005 0.000 0.836 167 S HN 2.166 nan 8.310 nan 0.000 0.466 168 G N 0.963 109.751 108.800 -0.019 0.000 3.088 168 G HA2 0.233 4.193 3.960 0.000 0.000 0.217 168 G HA3 0.233 4.193 3.960 0.000 0.000 0.217 168 G C 1.352 176.233 174.900 -0.032 0.000 1.159 168 G CA 0.478 45.566 45.100 -0.022 0.000 0.760 168 G HN 0.668 nan 8.290 nan 0.000 0.550 169 S N 2.476 118.151 115.700 -0.043 0.000 2.389 169 S HA -0.314 4.156 4.470 0.000 0.000 0.229 169 S C 2.186 176.752 174.600 -0.058 0.000 1.048 169 S CA 1.978 60.139 58.200 -0.065 0.000 1.117 169 S CB -0.624 62.529 63.200 -0.078 0.000 1.020 169 S HN 0.513 nan 8.310 nan 0.000 0.430 170 E N 2.666 122.842 120.200 -0.040 0.000 2.108 170 E HA -0.189 4.161 4.350 0.000 0.000 0.203 170 E C 2.145 178.729 176.600 -0.027 0.000 1.022 170 E CA 1.985 58.367 56.400 -0.030 0.000 0.823 170 E CB -1.628 28.063 29.700 -0.015 0.000 0.744 170 E HN 0.645 nan 8.360 nan 0.000 0.456 171 G N 1.078 109.864 108.800 -0.023 0.000 2.395 171 G HA2 0.019 3.979 3.960 0.000 0.000 0.214 171 G HA3 0.019 3.979 3.960 0.000 0.000 0.214 171 G C 1.887 176.774 174.900 -0.022 0.000 1.177 171 G CA 1.574 46.663 45.100 -0.017 0.000 0.794 171 G HN 0.538 nan 8.290 nan 0.000 0.532 172 A N 0.307 123.109 122.820 -0.030 0.000 1.940 172 A HA -0.152 4.168 4.320 0.000 0.000 0.219 172 A C 2.305 179.864 177.584 -0.041 0.000 1.176 172 A CA 2.383 54.400 52.037 -0.033 0.000 0.631 172 A CB -0.453 18.521 19.000 -0.043 0.000 0.814 172 A HN 0.405 nan 8.150 nan 0.000 0.446 173 Q N -0.199 119.565 119.800 -0.060 0.000 2.124 173 Q HA -0.020 4.321 4.340 0.000 0.000 0.202 173 Q C 2.053 178.031 176.000 -0.036 0.000 0.977 173 Q CA 2.026 57.784 55.803 -0.075 0.000 0.850 173 Q CB -0.648 28.030 28.738 -0.101 0.000 0.901 173 Q HN 0.573 nan 8.270 nan 0.000 0.429 174 A N -0.038 122.769 122.820 -0.022 0.000 1.902 174 A HA -0.216 4.104 4.320 0.000 0.000 0.217 174 A C 2.032 179.621 177.584 0.007 0.000 1.181 174 A CA 1.771 53.805 52.037 -0.005 0.000 0.623 174 A CB -0.726 18.271 19.000 -0.004 0.000 0.818 174 A HN 0.483 nan 8.150 nan 0.000 0.443 175 E N 0.235 120.437 120.200 0.004 0.000 2.023 175 E HA -0.173 4.177 4.350 0.000 0.000 0.196 175 E C 1.859 178.480 176.600 0.034 0.000 1.003 175 E CA 1.581 57.990 56.400 0.014 0.000 0.809 175 E CB -0.439 29.265 29.700 0.007 0.000 0.755 175 E HN 0.575 nan 8.360 nan 0.000 0.449 176 L N 0.104 121.346 121.223 0.032 0.000 2.043 176 L HA -0.216 4.124 4.340 0.000 0.000 0.212 176 L C 2.472 179.407 176.870 0.108 0.000 1.075 176 L CA 0.613 55.496 54.840 0.072 0.000 0.752 176 L CB -0.597 41.475 42.059 0.023 0.000 0.891 176 L HN 0.301 nan 8.230 nan 0.000 0.432 177 L N 0.228 121.488 121.223 0.063 0.000 2.089 177 L HA -0.254 4.086 4.340 0.000 0.000 0.213 177 L C 2.302 179.233 176.870 0.101 0.000 1.079 177 L CA 1.941 56.825 54.840 0.074 0.000 0.758 177 L CB -1.187 40.896 42.059 0.040 0.000 0.891 177 L HN 0.475 nan 8.230 nan 0.000 0.433 178 N N -0.952 117.796 118.700 0.079 0.000 2.278 178 N HA -0.087 4.653 4.740 0.000 0.000 0.181 178 N C 1.590 177.145 175.510 0.075 0.000 1.023 178 N CA 0.594 53.684 53.050 0.067 0.000 0.862 178 N CB -0.077 38.434 38.487 0.040 0.000 1.003 178 N HN 0.294 nan 8.380 nan 0.000 0.431 179 E N 0.592 120.839 120.200 0.078 0.000 2.085 179 E HA -0.150 4.200 4.350 0.000 0.000 0.194 179 E C 0.798 177.442 176.600 0.072 0.000 0.994 179 E CA 0.464 56.901 56.400 0.062 0.000 0.801 179 E CB -0.336 29.400 29.700 0.061 0.000 0.743 179 E HN 0.354 nan 8.360 nan 0.000 0.453 185 T N -1.432 113.072 114.554 -0.084 0.000 2.936 185 T HA 0.427 4.777 4.350 0.000 0.000 0.282 185 T C 0.655 175.330 174.700 -0.042 0.000 1.003 185 T CA -0.649 61.417 62.100 -0.055 0.000 1.005 185 T CB 1.569 70.411 68.868 -0.044 0.000 1.097 185 T HN 0.478 nan 8.240 nan 0.000 0.532 186 L N 0.962 122.162 121.223 -0.038 0.000 2.012 186 L HA 0.035 4.375 4.340 0.000 0.000 0.210 186 L C 2.672 179.543 176.870 0.001 0.000 1.073 186 L CA 1.841 56.666 54.840 -0.025 0.000 0.748 186 L CB -0.787 41.255 42.059 -0.027 0.000 0.891 186 L HN 0.719 nan 8.230 nan 0.000 0.431 187 K N -0.339 120.057 120.400 -0.006 0.000 2.032 187 K HA -0.227 4.093 4.320 0.000 0.000 0.209 187 K C 1.998 178.598 176.600 -0.000 0.000 1.048 187 K CA 2.061 58.348 56.287 -0.001 0.000 0.927 187 K CB -0.223 32.268 32.500 -0.016 0.000 0.712 187 K HN 0.525 nan 8.250 nan 0.000 0.441 188 E N 0.163 120.353 120.200 -0.016 0.000 2.049 188 E HA -0.222 4.128 4.350 0.000 0.000 0.198 188 E C 2.002 178.598 176.600 -0.005 0.000 1.007 188 E CA 1.353 57.740 56.400 -0.021 0.000 0.809 188 E CB -0.172 29.500 29.700 -0.046 0.000 0.749 188 E HN 0.332 nan 8.360 nan 0.000 0.450 189 A N 1.272 124.092 122.820 0.001 0.000 1.940 189 A HA -0.266 4.054 4.320 0.000 0.000 0.219 189 A C 1.913 179.516 177.584 0.032 0.000 1.176 189 A CA 1.689 53.743 52.037 0.027 0.000 0.631 189 A CB -0.470 18.554 19.000 0.039 0.000 0.814 189 A HN 0.214 nan 8.150 nan 0.000 0.446 190 E N -0.389 119.835 120.200 0.039 0.000 2.051 190 E HA -0.170 4.180 4.350 0.000 0.000 0.192 190 E C 1.857 178.484 176.600 0.045 0.000 0.991 190 E CA 1.167 57.605 56.400 0.064 0.000 0.799 190 E CB -0.221 29.544 29.700 0.110 0.000 0.748 190 E HN 0.409 nan 8.360 nan 0.000 0.449 191 L N 0.537 121.777 121.223 0.029 0.000 2.056 191 L HA -0.137 4.203 4.340 0.000 0.000 0.207 191 L C 2.447 179.326 176.870 0.015 0.000 1.078 191 L CA 1.131 55.982 54.840 0.019 0.000 0.749 191 L CB -1.231 40.833 42.059 0.007 0.000 0.901 191 L HN 0.235 nan 8.230 nan 0.000 0.433 192 L N -0.424 120.809 121.223 0.016 0.000 2.012 192 L HA -0.171 4.169 4.340 0.000 0.000 0.210 192 L C 2.517 179.398 176.870 0.019 0.000 1.073 192 L CA 1.603 56.454 54.840 0.018 0.000 0.748 192 L CB -0.692 41.384 42.059 0.028 0.000 0.891 192 L HN -0.011 nan 8.230 nan 0.000 0.431 193 V N -0.721 119.205 119.914 0.019 0.000 2.295 193 V HA -0.275 3.845 4.120 0.000 0.000 0.246 193 V C 2.535 178.631 176.094 0.004 0.000 1.049 193 V CA 1.625 63.930 62.300 0.008 0.000 1.024 193 V CB -0.695 31.129 31.823 0.001 0.000 0.648 193 V HN 0.411 nan 8.190 nan 0.000 0.447 194 L N 0.195 121.424 121.223 0.012 0.000 2.083 194 L HA -0.164 4.176 4.340 0.000 0.000 0.209 194 L C 2.391 179.265 176.870 0.007 0.000 1.083 194 L CA 1.968 56.815 54.840 0.012 0.000 0.752 194 L CB -0.985 41.087 42.059 0.022 0.000 0.899 194 L HN 0.357 nan 8.230 nan 0.000 0.433 195 K N -0.341 120.063 120.400 0.007 0.000 2.031 195 K HA -0.126 4.194 4.320 0.000 0.000 0.205 195 K C 2.050 178.651 176.600 0.002 0.000 1.049 195 K CA 1.458 57.747 56.287 0.004 0.000 0.939 195 K CB -0.120 32.383 32.500 0.005 0.000 0.717 195 K HN 0.317 nan 8.250 nan 0.000 0.438 196 I N 1.508 122.079 120.570 0.001 0.000 2.361 196 I HA -0.268 3.902 4.170 0.000 0.000 0.251 196 I C 2.326 178.438 176.117 -0.008 0.000 1.133 196 I CA 0.977 62.275 61.300 -0.004 0.000 1.413 196 I CB -0.380 37.616 38.000 -0.006 0.000 1.073 196 I HN 0.218 nan 8.210 nan 0.000 0.424 197 L N 0.869 122.088 121.223 -0.007 0.000 2.083 197 L HA -0.212 4.128 4.340 0.000 0.000 0.209 197 L C 2.714 179.581 176.870 -0.006 0.000 1.083 197 L CA 1.405 56.240 54.840 -0.009 0.000 0.752 197 L CB -0.487 41.567 42.059 -0.008 0.000 0.899 197 L HN 0.252 nan 8.230 nan 0.000 0.433 198 K N -0.047 120.351 120.400 -0.003 0.000 2.057 198 K HA -0.213 4.107 4.320 0.000 0.000 0.207 198 K C 2.092 178.691 176.600 -0.003 0.000 1.049 198 K CA 1.390 57.676 56.287 -0.002 0.000 0.931 198 K CB 0.051 32.551 32.500 0.000 0.000 0.714 198 K HN 0.367 nan 8.250 nan 0.000 0.440 199 Q N 0.161 119.959 119.800 -0.003 0.000 2.020 199 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 199 Q C 2.170 178.167 176.000 -0.005 0.000 0.982 199 Q CA 1.966 57.767 55.803 -0.004 0.000 0.838 199 Q CB -0.175 28.561 28.738 -0.004 0.000 0.899 199 Q HN 0.374 nan 8.270 nan 0.000 0.423 200 V N -2.087 117.823 119.914 -0.007 0.000 2.871 200 V HA 0.024 4.144 4.120 0.000 0.000 0.256 200 V C 1.102 177.192 176.094 -0.008 0.000 1.082 200 V CA 0.488 62.782 62.300 -0.009 0.000 1.105 200 V CB -0.480 31.335 31.823 -0.014 0.000 0.713 200 V HN 0.175 nan 8.190 nan 0.000 0.473 201 M N 1.652 121.248 119.600 -0.006 0.000 2.219 201 M HA 0.255 4.735 4.480 0.000 0.000 0.353 201 M C 0.611 176.908 176.300 -0.004 0.000 1.304 201 M CA 0.172 55.469 55.300 -0.005 0.000 1.115 201 M CB 0.558 33.156 32.600 -0.004 0.000 1.664 201 M HN 0.310 nan 8.290 nan 0.000 0.459 206 K N 1.582 121.982 120.400 0.000 0.000 2.316 206 K HA 0.285 4.605 4.320 0.000 0.000 0.289 206 K C 0.105 176.706 176.600 0.001 0.000 1.070 206 K CA -0.344 55.943 56.287 0.000 0.000 0.928 206 K CB 0.361 32.862 32.500 0.000 0.000 1.039 206 K HN 0.537 nan 8.250 nan 0.000 0.480 207 L N 5.856 127.080 121.223 0.001 0.000 2.513 207 L HA 0.009 4.349 4.340 0.000 0.000 0.272 207 L C -0.442 176.430 176.870 0.004 0.000 1.187 207 L CA 0.666 55.508 54.840 0.003 0.000 0.895 207 L CB 0.185 42.245 42.059 0.003 0.000 1.147 207 L HN 0.826 nan 8.230 nan 0.000 0.483 208 D N 3.909 124.312 120.400 0.005 0.000 2.626 208 D HA 0.101 4.741 4.640 0.000 0.000 0.278 208 D C -1.075 175.231 176.300 0.010 0.000 1.211 208 D CA -0.667 53.336 54.000 0.006 0.000 0.903 208 D CB 0.891 41.694 40.800 0.005 0.000 1.408 208 D HN 0.510 nan 8.370 nan 0.000 0.454 209 E N 1.079 121.286 120.200 0.011 0.000 1.774 209 E HA 0.397 4.747 4.350 0.000 0.000 0.265 209 E C 0.417 177.026 176.600 0.014 0.000 1.207 209 E CA -0.008 56.402 56.400 0.016 0.000 1.054 209 E CB -1.066 28.644 29.700 0.017 0.000 1.074 209 E HN 0.832 nan 8.360 nan 0.000 0.433 210 A N 2.444 125.267 122.820 0.005 0.000 5.197 210 A HA -0.223 4.097 4.320 0.000 0.000 0.455 210 A C -0.063 177.523 177.584 0.004 0.000 1.860 210 A CA 1.235 53.274 52.037 0.003 0.000 1.705 210 A CB -0.705 18.298 19.000 0.004 0.000 1.857 210 A HN 0.889 nan 8.150 nan 0.000 0.554 211 Q N -0.604 119.193 119.800 -0.005 0.000 2.403 211 Q HA 0.687 5.027 4.340 0.000 0.000 0.267 211 Q C -1.581 174.385 176.000 -0.056 0.000 0.991 211 Q CA -0.759 55.036 55.803 -0.013 0.000 0.906 211 Q CB 1.181 29.912 28.738 -0.011 0.000 1.422 211 Q HN 0.956 nan 8.270 nan 0.000 0.400 212 L N 1.562 122.727 121.223 -0.096 0.000 2.298 212 L HA 0.859 5.199 4.340 0.000 0.000 0.268 212 L C -0.412 176.108 176.870 -0.583 0.000 1.010 212 L CA -0.716 53.956 54.840 -0.280 0.000 0.812 212 L CB 2.141 44.069 42.059 -0.219 0.000 1.331 212 L HN 0.973 nan 8.230 nan 0.000 0.450 213 S N -0.733 114.422 115.700 -0.908 0.000 2.688 213 S HA 0.578 5.048 4.470 0.000 0.000 0.269 213 S C -1.107 173.065 174.600 -0.713 0.000 1.060 213 S CA -0.794 56.824 58.200 -0.971 0.000 0.844 213 S CB 0.967 63.801 63.200 -0.611 0.000 1.095 213 S HN 1.109 nan 8.310 nan 0.000 0.466 214 C N 0.087 119.067 119.300 -0.533 0.000 3.295 214 C HA 0.919 5.379 4.460 0.000 0.000 0.341 214 C C -1.662 173.275 174.990 -0.089 0.000 1.418 214 C CA -0.636 58.253 59.018 -0.216 0.000 1.240 214 C CB 0.202 27.883 27.740 -0.098 0.000 1.562 214 C HN 1.678 nan 8.230 nan 0.000 0.457 215 I N 2.260 122.873 120.570 0.072 0.000 2.478 215 I HA 0.750 4.920 4.170 0.000 0.000 0.287 215 I C -0.103 176.155 176.117 0.236 0.000 1.042 215 I CA 0.027 61.452 61.300 0.207 0.000 1.067 215 I CB 2.011 40.208 38.000 0.328 0.000 1.233 215 I HN 1.184 nan 8.210 nan 0.000 0.431 216 T N 2.561 117.258 114.554 0.238 0.000 2.893 216 T HA 0.386 4.736 4.350 0.000 0.000 0.291 216 T C 0.677 175.499 174.700 0.205 0.000 1.028 216 T CA -0.820 61.446 62.100 0.277 0.000 0.995 216 T CB 1.843 70.786 68.868 0.125 0.000 1.051 216 T HN 0.747 nan 8.240 nan 0.000 0.470 217 K N 0.667 121.122 120.400 0.093 0.000 2.211 217 K HA -0.191 4.129 4.320 0.000 0.000 0.204 217 K C 2.006 178.554 176.600 -0.086 0.000 1.047 217 K CA 1.424 57.536 56.287 -0.293 0.000 0.935 217 K CB 0.004 32.108 32.500 -0.660 0.000 0.728 217 K HN 0.767 nan 8.250 nan 0.000 0.452 218 Q N 0.070 119.870 119.800 -0.000 0.000 2.062 218 Q HA -0.112 4.228 4.340 0.000 0.000 0.196 218 Q C 0.312 176.330 176.000 0.031 0.000 0.967 218 Q CA 1.889 57.700 55.803 0.012 0.000 0.832 218 Q CB 0.347 29.098 28.738 0.022 0.000 0.899 218 Q HN 0.365 nan 8.270 nan 0.000 0.442 219 D N -0.935 119.496 120.400 0.052 0.000 2.433 219 D HA 0.249 4.889 4.640 0.000 0.000 0.211 219 D C 0.392 176.746 176.300 0.089 0.000 1.114 219 D CA 0.574 54.609 54.000 0.058 0.000 0.837 219 D CB 1.020 41.848 40.800 0.047 0.000 0.984 219 D HN 0.455 nan 8.370 nan 0.000 0.505 220 G N 1.472 110.342 108.800 0.117 0.000 2.569 220 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 220 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 220 G C -0.391 174.637 174.900 0.213 0.000 1.263 220 G CA -0.471 44.739 45.100 0.183 0.000 0.928 220 G HN 0.283 nan 8.290 nan 0.000 0.572 221 F N 2.623 122.630 119.950 0.094 0.000 2.444 221 F HA 0.644 5.171 4.527 -0.000 0.000 0.360 221 F C 0.384 176.220 175.800 0.059 0.000 1.106 221 F CA -0.287 57.754 58.000 0.069 0.000 1.170 221 F CB 0.583 39.614 39.000 0.052 0.000 1.113 221 F HN 0.339 nan 8.300 nan 0.000 0.521 222 K N 7.927 128.020 120.400 -0.512 0.000 2.422 222 K HA 0.472 4.792 4.320 0.000 0.000 0.251 222 K C -1.056 175.209 176.600 -0.559 0.000 0.933 222 K CA -0.619 55.453 56.287 -0.358 0.000 0.798 222 K CB 2.640 35.100 32.500 -0.066 0.000 1.238 222 K HN 0.634 nan 8.250 nan 0.000 0.428 223 I N 3.152 123.518 120.570 -0.340 0.000 2.330 223 I HA 0.256 4.426 4.170 0.000 0.000 0.289 223 I C 0.020 176.145 176.117 0.014 0.000 1.001 223 I CA -0.894 60.249 61.300 -0.261 0.000 1.193 223 I CB 0.626 38.538 38.000 -0.146 0.000 1.345 223 I HN 0.394 nan 8.210 nan 0.000 0.461 224 Y N 5.289 125.515 120.300 -0.125 0.000 2.721 224 Y HA -0.061 4.489 4.550 -0.000 0.000 0.329 224 Y C 1.018 176.887 175.900 -0.051 0.000 1.211 224 Y CA -1.036 57.017 58.100 -0.078 0.000 1.512 224 Y CB 0.290 38.710 38.460 -0.066 0.000 1.249 224 Y HN 0.574 nan 8.280 nan 0.000 0.549 225 D N 2.535 123.001 120.400 0.110 0.000 2.344 225 D HA -0.033 4.607 4.640 0.000 0.000 0.244 225 D C 0.241 176.570 176.300 0.048 0.000 1.134 225 D CA -0.335 53.698 54.000 0.055 0.000 0.930 225 D CB 0.711 41.526 40.800 0.025 0.000 1.175 225 D HN 0.639 nan 8.370 nan 0.000 0.437 226 N N 0.496 119.216 118.700 0.034 0.000 2.073 226 N HA -0.276 4.464 4.740 0.000 0.000 0.199 226 N C 1.164 176.683 175.510 0.015 0.000 1.023 226 N CA 1.814 54.880 53.050 0.026 0.000 0.880 226 N CB -0.074 38.424 38.487 0.017 0.000 1.052 226 N HN 0.496 nan 8.380 nan 0.000 0.449 227 E N 1.051 121.252 120.200 0.002 0.000 2.033 227 E HA -0.204 4.146 4.350 0.000 0.000 0.199 227 E C 1.832 178.416 176.600 -0.026 0.000 1.011 227 E CA 1.161 57.554 56.400 -0.012 0.000 0.815 227 E CB -0.185 29.504 29.700 -0.018 0.000 0.755 227 E HN 0.295 nan 8.360 nan 0.000 0.451 228 K N -0.139 120.233 120.400 -0.046 0.000 2.113 228 K HA -0.186 4.134 4.320 0.000 0.000 0.208 228 K C 2.009 178.566 176.600 -0.072 0.000 1.047 228 K CA 1.849 58.074 56.287 -0.104 0.000 0.928 228 K CB -0.184 32.195 32.500 -0.202 0.000 0.716 228 K HN 0.112 nan 8.250 nan 0.000 0.446 229 T N 0.459 115.017 114.554 0.008 0.000 2.732 229 T HA -0.066 4.284 4.350 0.000 0.000 0.261 229 T C 1.830 176.544 174.700 0.024 0.000 1.040 229 T CA 1.210 63.346 62.100 0.059 0.000 1.145 229 T CB -0.383 68.543 68.868 0.096 0.000 0.866 229 T HN 0.432 nan 8.240 nan 0.000 0.427 230 A N 1.885 124.713 122.820 0.013 0.000 1.915 230 A HA -0.288 4.032 4.320 0.000 0.000 0.220 230 A C 2.136 179.718 177.584 -0.004 0.000 1.198 230 A CA 2.286 54.325 52.037 0.004 0.000 0.647 230 A CB -0.765 18.235 19.000 -0.000 0.000 0.825 230 A HN 0.668 nan 8.150 nan 0.000 0.456 231 E N -0.358 119.833 120.200 -0.015 0.000 2.031 231 E HA -0.156 4.194 4.350 0.000 0.000 0.193 231 E C 2.001 178.590 176.600 -0.018 0.000 0.994 231 E CA 1.205 57.591 56.400 -0.022 0.000 0.800 231 E CB -0.373 29.305 29.700 -0.038 0.000 0.752 231 E HN 0.623 nan 8.360 nan 0.000 0.447 232 L N 1.130 122.343 121.223 -0.018 0.000 2.129 232 L HA -0.146 4.194 4.340 0.000 0.000 0.212 232 L C 1.666 178.539 176.870 0.005 0.000 1.087 232 L CA 0.547 55.384 54.840 -0.005 0.000 0.757 232 L CB -0.318 41.750 42.059 0.016 0.000 0.896 232 L HN 0.126 nan 8.230 nan 0.000 0.434 236 E N 1.423 121.617 120.200 -0.009 0.000 2.267 236 E HA -0.168 4.182 4.350 0.000 0.000 0.197 236 E C 1.723 178.319 176.600 -0.007 0.000 0.998 236 E CA 1.124 57.518 56.400 -0.010 0.000 0.830 236 E CB 0.154 29.845 29.700 -0.014 0.000 0.751 236 E HN 0.354 nan 8.360 nan 0.000 0.491 237 L N 1.045 122.266 121.223 -0.004 0.000 2.127 237 L HA -0.089 4.251 4.340 0.000 0.000 0.203 237 L C 2.288 179.157 176.870 -0.002 0.000 1.080 237 L CA 1.687 56.526 54.840 -0.002 0.000 0.768 237 L CB -0.677 41.384 42.059 0.003 0.000 0.924 237 L HN 0.073 nan 8.230 nan 0.000 0.444 238 K N 0.234 120.633 120.400 -0.002 0.000 2.063 238 K HA -0.234 4.086 4.320 0.000 0.000 0.208 238 K C 1.788 178.385 176.600 -0.004 0.000 1.048 238 K CA 1.924 58.209 56.287 -0.003 0.000 0.928 238 K CB -0.005 32.494 32.500 -0.003 0.000 0.713 238 K HN 0.429 nan 8.250 nan 0.000 0.442 239 E N 0.499 120.696 120.200 -0.005 0.000 2.017 239 E HA -0.181 4.169 4.350 0.000 0.000 0.193 239 E C 2.003 178.599 176.600 -0.007 0.000 0.997 239 E CA 1.537 57.933 56.400 -0.006 0.000 0.804 239 E CB 0.031 29.727 29.700 -0.008 0.000 0.757 239 E HN 0.274 nan 8.360 nan 0.000 0.448 240 K N 0.674 121.069 120.400 -0.007 0.000 2.280 240 K HA -0.145 4.175 4.320 0.000 0.000 0.202 240 K C 1.988 178.584 176.600 -0.007 0.000 1.047 240 K CA 0.871 57.154 56.287 -0.008 0.000 0.942 240 K CB 0.007 32.502 32.500 -0.009 0.000 0.739 240 K HN 0.205 nan 8.250 nan 0.000 0.457 241 E N 0.591 120.788 120.200 -0.005 0.000 2.028 241 E HA -0.105 4.245 4.350 0.000 0.000 0.190 241 E C 2.028 178.626 176.600 -0.004 0.000 0.984 241 E CA 0.867 57.264 56.400 -0.004 0.000 0.800 241 E CB -0.042 29.656 29.700 -0.003 0.000 0.758 241 E HN 0.276 nan 8.360 nan 0.000 0.448 242 A N 1.400 124.217 122.820 -0.004 0.000 2.121 242 A HA -0.009 4.311 4.320 0.000 0.000 0.218 242 A C 2.267 179.848 177.584 -0.005 0.000 1.154 242 A CA 1.200 53.234 52.037 -0.004 0.000 0.679 242 A CB -0.401 18.596 19.000 -0.004 0.000 0.795 242 A HN 0.257 nan 8.150 nan 0.000 0.458 243 A N -1.644 121.172 122.820 -0.006 0.000 2.131 243 A HA 0.105 4.425 4.320 0.000 0.000 0.220 243 A C 0.943 178.523 177.584 -0.006 0.000 1.158 243 A CA 1.485 53.518 52.037 -0.006 0.000 0.665 243 A CB -0.068 18.927 19.000 -0.007 0.000 0.795 243 A HN 0.450 nan 8.150 nan 0.000 0.460 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440