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 3l1w_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIATYNVRVD TEYDQDWQWS FRKEAVCQLI NFHDWSLCCI QEVRPNQVRD DATA SEQUENCE LKAYTTFTCL SAEREGDGQG EGLAILYNEQ KVQAIDTGYF WLSETPQQPS DATA SEQUENCE IHPEAGCPRI ALWGLFKETT QNTPFLVINV HLDHISAHAR LAGXTVILEE DATA SEQUENCE LHDKIAQYPT LLXGDFNAES GEEVHQLVQK KFQDSKNLAT HYGPRGTFQN DATA SEQUENCE FTYTKPWAEL EEIDYIYVKG WQVQQTASLT DSIDGRFPSD HFPLEAEVAG DATA SEQUENCE E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.089 0.000 0.988 2 K CA 0.000 56.349 56.287 0.103 0.000 0.838 2 K CB 0.000 32.645 32.500 0.243 0.000 1.064 3 I N -1.547 118.979 120.570 -0.074 0.000 2.934 3 I HA 0.966 5.134 4.170 -0.003 0.000 0.306 3 I C -0.853 174.963 176.117 -0.502 0.000 1.110 3 I CA -1.002 60.162 61.300 -0.226 0.000 1.019 3 I CB 2.525 40.365 38.000 -0.267 0.000 1.227 3 I HN 0.607 nan 8.210 nan 0.000 0.434 4 A N 2.130 124.533 122.820 -0.695 0.000 2.594 4 A HA 0.833 5.151 4.320 -0.003 0.000 0.291 4 A C -0.925 176.313 177.584 -0.577 0.000 1.105 4 A CA -0.569 50.921 52.037 -0.911 0.000 0.694 4 A CB 1.954 19.692 19.000 -2.104 0.000 1.291 4 A HN 0.845 nan 8.150 nan 0.000 0.410 5 T N -0.308 113.988 114.554 -0.430 0.000 2.893 5 T HA 0.629 4.978 4.350 -0.003 0.000 0.293 5 T C -2.278 172.347 174.700 -0.124 0.000 1.027 5 T CA -0.242 61.719 62.100 -0.231 0.000 0.988 5 T CB 1.146 69.942 68.868 -0.119 0.000 1.043 5 T HN 1.166 nan 8.240 nan 0.000 0.461 6 Y N 4.855 125.016 120.300 -0.231 0.000 2.298 6 Y HA 0.420 4.968 4.550 -0.003 0.000 0.322 6 Y C -0.918 174.863 175.900 -0.198 0.000 1.138 6 Y CA -1.811 56.188 58.100 -0.168 0.000 1.127 6 Y CB 1.223 39.621 38.460 -0.104 0.000 1.178 6 Y HN 0.686 nan 8.280 nan 0.000 0.428 7 N N 4.658 123.227 118.700 -0.218 0.000 2.406 7 N HA 0.172 4.911 4.740 -0.003 0.000 0.251 7 N C 0.574 175.763 175.510 -0.536 0.000 1.069 7 N CA 0.197 52.929 53.050 -0.530 0.000 0.947 7 N CB 1.321 39.176 38.487 -1.053 0.000 1.111 7 N HN 0.537 nan 8.380 nan 0.000 0.497 8 V N 1.777 121.390 119.914 -0.502 0.000 3.649 8 V HA 0.326 4.444 4.120 -0.003 0.000 0.275 8 V C 0.489 176.510 176.094 -0.121 0.000 1.281 8 V CA -0.243 61.784 62.300 -0.455 0.000 1.143 8 V CB -1.295 30.328 31.823 -0.334 0.000 0.892 8 V HN 0.853 nan 8.190 nan 0.000 0.441 9 R N -0.394 120.036 120.500 -0.116 0.000 1.331 9 R HA -0.158 4.180 4.340 -0.003 0.000 0.415 9 R C -0.851 175.464 176.300 0.025 0.000 1.317 9 R CA 0.785 56.904 56.100 0.030 0.000 1.070 9 R CB -1.696 28.704 30.300 0.167 0.000 3.226 9 R HN 0.715 nan 8.270 nan 0.000 0.497 10 V N 3.987 123.909 119.914 0.012 0.000 2.763 10 V HA 0.102 4.220 4.120 -0.003 0.000 0.306 10 V C 0.382 176.492 176.094 0.026 0.000 1.059 10 V CA 0.732 63.012 62.300 -0.033 0.000 1.138 10 V CB 0.738 32.567 31.823 0.010 0.000 0.940 10 V HN 0.826 nan 8.190 nan 0.000 0.489 11 D N 4.157 124.523 120.400 -0.056 0.000 2.412 11 D HA 0.256 4.895 4.640 -0.003 0.000 0.257 11 D C -0.185 176.149 176.300 0.057 0.000 1.217 11 D CA 0.771 54.794 54.000 0.037 0.000 0.897 11 D CB 0.479 41.252 40.800 -0.045 0.000 1.132 11 D HN 0.806 nan 8.370 nan 0.000 0.493 12 T N 2.245 116.862 114.554 0.105 0.000 2.956 12 T HA 0.204 4.552 4.350 -0.003 0.000 0.312 12 T C 0.636 175.353 174.700 0.028 0.000 1.151 12 T CA -0.608 61.526 62.100 0.056 0.000 1.024 12 T CB 1.208 70.176 68.868 0.167 0.000 1.140 12 T HN 0.354 nan 8.240 nan 0.000 0.473 13 E N 1.973 122.096 120.200 -0.128 0.000 2.347 13 E HA -0.064 4.284 4.350 -0.003 0.000 0.196 13 E C 0.631 177.204 176.600 -0.044 0.000 1.008 13 E CA 0.736 57.082 56.400 -0.091 0.000 0.852 13 E CB -0.029 29.585 29.700 -0.143 0.000 0.783 13 E HN 0.698 nan 8.360 nan 0.000 0.505 14 Y N 1.166 121.524 120.300 0.096 0.000 2.315 14 Y HA -0.190 4.359 4.550 -0.003 0.000 0.288 14 Y C 1.781 177.749 175.900 0.112 0.000 1.154 14 Y CA 0.880 59.039 58.100 0.097 0.000 1.229 14 Y CB -0.178 38.342 38.460 0.100 0.000 0.980 14 Y HN 0.013 nan 8.280 nan 0.000 0.540 15 D N -0.632 119.924 120.400 0.259 0.000 2.355 15 D HA -0.040 4.599 4.640 -0.003 0.000 0.218 15 D C 1.159 177.543 176.300 0.140 0.000 1.004 15 D CA 0.507 54.633 54.000 0.210 0.000 0.880 15 D CB -0.015 40.916 40.800 0.217 0.000 0.911 15 D HN 0.415 nan 8.370 nan 0.000 0.528 16 Q N 0.113 119.988 119.800 0.126 0.000 2.015 16 Q HA -0.266 4.073 4.340 -0.003 0.000 0.393 16 Q C 0.646 176.664 176.000 0.029 0.000 0.701 16 Q CA 1.947 57.796 55.803 0.077 0.000 0.921 16 Q CB -1.235 27.525 28.738 0.038 0.000 2.909 16 Q HN 0.363 nan 8.270 nan 0.000 0.814 17 D N 0.010 120.328 120.400 -0.137 0.000 2.352 17 D HA -0.095 4.543 4.640 -0.003 0.000 0.232 17 D C 0.554 176.585 176.300 -0.449 0.000 1.055 17 D CA 0.704 54.378 54.000 -0.543 0.000 0.891 17 D CB -0.466 40.052 40.800 -0.470 0.000 0.897 17 D HN 0.489 nan 8.370 nan 0.000 0.529 18 W N 1.901 123.006 121.300 -0.325 0.000 2.300 18 W HA 0.104 4.762 4.660 -0.003 0.000 0.366 18 W C -0.107 176.414 176.519 0.002 0.000 0.913 18 W CA -0.710 56.499 57.345 -0.226 0.000 2.200 18 W CB 0.709 29.900 29.460 -0.448 0.000 1.182 18 W HN -0.025 nan 8.180 nan 0.000 0.586 19 Q N -0.533 119.412 119.800 0.242 0.000 2.526 19 Q HA -0.106 4.232 4.340 -0.003 0.000 0.207 19 Q C 1.535 177.620 176.000 0.140 0.000 1.078 19 Q CA -0.146 55.783 55.803 0.210 0.000 1.041 19 Q CB 0.194 29.078 28.738 0.244 0.000 1.228 19 Q HN 0.324 nan 8.270 nan 0.000 0.603 20 W N 1.158 122.428 121.300 -0.050 0.000 2.321 20 W HA -0.275 4.384 4.660 -0.003 0.000 0.306 20 W C 1.930 178.344 176.519 -0.175 0.000 1.217 20 W CA 2.418 59.690 57.345 -0.122 0.000 1.257 20 W CB -0.346 29.065 29.460 -0.082 0.000 1.145 20 W HN 0.926 nan 8.180 nan 0.000 0.509 21 S N 0.298 115.885 115.700 -0.189 0.000 2.402 21 S HA -0.276 4.192 4.470 -0.003 0.000 0.233 21 S C 1.558 175.795 174.600 -0.604 0.000 1.030 21 S CA 1.642 59.571 58.200 -0.453 0.000 1.003 21 S CB -1.435 61.472 63.200 -0.488 0.000 0.813 21 S HN 0.230 nan 8.310 nan 0.000 0.477 22 F N 1.504 121.279 119.950 -0.291 0.000 2.615 22 F HA 0.357 4.883 4.527 -0.003 0.000 0.297 22 F C 2.652 178.142 175.800 -0.517 0.000 1.124 22 F CA 0.184 58.028 58.000 -0.259 0.000 1.451 22 F CB -0.067 38.910 39.000 -0.039 0.000 1.103 22 F HN 0.099 nan 8.300 nan 0.000 0.569 23 R N 0.449 120.557 120.500 -0.652 0.000 2.307 23 R HA 0.061 4.399 4.340 -0.003 0.000 0.200 23 R C 2.058 177.894 176.300 -0.773 0.000 0.893 23 R CA 0.200 55.792 56.100 -0.847 0.000 1.042 23 R CB -0.031 29.713 30.300 -0.926 0.000 1.059 23 R HN 0.281 nan 8.270 nan 0.000 0.530 24 K N 1.081 120.838 120.400 -1.072 0.000 2.063 24 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 24 K C 1.357 177.578 176.600 -0.631 0.000 1.048 24 K CA 1.155 56.659 56.287 -1.304 0.000 0.928 24 K CB -0.060 31.631 32.500 -1.348 0.000 0.713 24 K HN -0.018 nan 8.250 nan 0.000 0.442 25 E N 1.150 121.067 120.200 -0.472 0.000 2.077 25 E HA -0.153 4.196 4.350 -0.003 0.000 0.193 25 E C 2.248 178.769 176.600 -0.132 0.000 0.989 25 E CA 1.472 57.703 56.400 -0.282 0.000 0.800 25 E CB -0.258 29.304 29.700 -0.229 0.000 0.746 25 E HN 0.512 nan 8.360 nan 0.000 0.452 26 A N 0.946 123.700 122.820 -0.110 0.000 1.898 26 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 26 A C 2.617 180.259 177.584 0.097 0.000 1.181 26 A CA 1.310 53.364 52.037 0.029 0.000 0.620 26 A CB -0.618 18.445 19.000 0.105 0.000 0.819 26 A HN 0.124 nan 8.150 nan 0.000 0.442 27 V N -0.865 119.067 119.914 0.031 0.000 2.295 27 V HA -0.309 3.810 4.120 -0.003 0.000 0.246 27 V C 2.651 178.888 176.094 0.238 0.000 1.049 27 V CA 2.121 64.535 62.300 0.190 0.000 1.024 27 V CB -0.988 30.895 31.823 0.100 0.000 0.648 27 V HN 0.708 nan 8.190 nan 0.000 0.447 28 C N -0.631 118.745 119.300 0.126 0.000 2.440 28 C HA -0.147 4.311 4.460 -0.003 0.000 0.278 28 C C 2.815 177.922 174.990 0.195 0.000 1.295 28 C CA 0.756 59.890 59.018 0.192 0.000 1.738 28 C CB -1.045 26.801 27.740 0.176 0.000 1.987 28 C HN 0.602 nan 8.230 nan 0.000 0.492 29 Q N 0.223 120.107 119.800 0.140 0.000 2.167 29 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 29 Q C 2.226 178.336 176.000 0.183 0.000 0.970 29 Q CA 1.006 56.890 55.803 0.135 0.000 0.855 29 Q CB -0.233 28.550 28.738 0.074 0.000 0.911 29 Q HN 0.713 nan 8.270 nan 0.000 0.438 30 L N 0.547 121.908 121.223 0.230 0.000 1.994 30 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 30 L C 2.109 179.163 176.870 0.306 0.000 1.071 30 L CA 1.320 56.353 54.840 0.322 0.000 0.745 30 L CB -0.150 42.130 42.059 0.368 0.000 0.892 30 L HN 0.234 nan 8.230 nan 0.000 0.431 31 I N 0.304 121.049 120.570 0.291 0.000 2.163 31 I HA -0.343 3.825 4.170 -0.003 0.000 0.243 31 I C 2.158 178.348 176.117 0.122 0.000 1.085 31 I CA 1.373 62.792 61.300 0.198 0.000 1.347 31 I CB -0.575 37.610 38.000 0.308 0.000 1.044 31 I HN 0.403 nan 8.210 nan 0.000 0.408 32 N N 0.633 119.463 118.700 0.217 0.000 2.166 32 N HA -0.216 4.523 4.740 -0.003 0.000 0.186 32 N C 1.730 177.273 175.510 0.055 0.000 1.019 32 N CA 1.344 54.508 53.050 0.189 0.000 0.856 32 N CB -0.537 38.052 38.487 0.169 0.000 0.993 32 N HN 0.304 nan 8.380 nan 0.000 0.426 33 F N 1.600 121.481 119.950 -0.115 0.000 2.146 33 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 33 F C 2.367 177.909 175.800 -0.431 0.000 1.096 33 F CA 1.524 59.373 58.000 -0.251 0.000 1.275 33 F CB -0.304 38.526 39.000 -0.283 0.000 1.008 33 F HN 0.161 nan 8.300 nan 0.000 0.480 34 H N -0.594 118.169 119.070 -0.512 0.000 2.428 34 H HA -0.070 4.485 4.556 -0.003 0.000 0.296 34 H C 0.650 175.388 175.328 -0.983 0.000 1.062 34 H CA 1.492 56.990 56.048 -0.916 0.000 1.350 34 H CB -0.495 28.597 29.762 -1.118 0.000 1.403 34 H HN 0.191 nan 8.280 nan 0.000 0.533 35 D N -0.367 119.667 120.400 -0.610 0.000 2.723 35 D HA -0.157 4.481 4.640 -0.003 0.000 0.236 35 D C -0.214 176.073 176.300 -0.023 0.000 1.138 35 D CA 0.149 54.045 54.000 -0.172 0.000 0.676 35 D CB -1.180 39.475 40.800 -0.241 0.000 1.069 35 D HN 0.323 nan 8.370 nan 0.000 0.430 36 W N -0.269 121.219 121.300 0.313 0.000 2.034 36 W HA 0.190 4.848 4.660 -0.003 0.000 0.357 36 W C 2.074 178.758 176.519 0.276 0.000 1.326 36 W CA -0.213 57.252 57.345 0.200 0.000 1.318 36 W CB -0.390 29.135 29.460 0.109 0.000 1.193 36 W HN -0.083 nan 8.180 nan 0.000 0.620 37 S N 0.217 116.158 115.700 0.401 0.000 2.368 37 S HA -0.109 4.360 4.470 -0.003 0.000 0.225 37 S C 0.373 175.204 174.600 0.385 0.000 1.030 37 S CA 1.226 59.609 58.200 0.305 0.000 0.999 37 S CB -0.220 63.089 63.200 0.181 0.000 0.844 37 S HN 0.342 nan 8.310 nan 0.000 0.459 38 L N -2.821 118.587 121.223 0.308 0.000 2.622 38 L HA 0.787 5.125 4.340 -0.003 0.000 0.258 38 L C -1.264 175.613 176.870 0.012 0.000 0.996 38 L CA -0.924 54.025 54.840 0.182 0.000 0.858 38 L CB 1.623 43.649 42.059 -0.056 0.000 1.449 38 L HN -0.052 nan 8.230 nan 0.000 0.411 39 C N 1.438 120.688 119.300 -0.083 0.000 2.516 39 C HA 0.760 5.219 4.460 -0.003 0.000 0.338 39 C C -0.064 174.834 174.990 -0.153 0.000 1.132 39 C CA -0.472 58.399 59.018 -0.245 0.000 1.310 39 C CB 0.397 27.961 27.740 -0.293 0.000 1.898 39 C HN 1.075 nan 8.230 nan 0.000 0.452 40 C N 6.434 125.640 119.300 -0.157 0.000 2.527 40 C HA 0.560 5.019 4.460 -0.003 0.000 0.396 40 C C 0.060 174.988 174.990 -0.104 0.000 1.289 40 C CA -0.420 58.541 59.018 -0.094 0.000 2.047 40 C CB -0.522 27.174 27.740 -0.073 0.000 2.568 40 C HN 0.684 nan 8.230 nan 0.000 0.573 41 I N 3.282 123.794 120.570 -0.096 0.000 2.465 41 I HA 0.384 4.553 4.170 -0.003 0.000 0.291 41 I C -0.279 175.739 176.117 -0.165 0.000 1.014 41 I CA -0.323 60.904 61.300 -0.122 0.000 1.093 41 I CB 1.712 39.649 38.000 -0.105 0.000 1.267 41 I HN 0.671 nan 8.210 nan 0.000 0.431 42 Q N 3.665 123.323 119.800 -0.237 0.000 2.301 42 Q HA 0.524 4.862 4.340 -0.003 0.000 0.267 42 Q C -0.784 175.055 176.000 -0.269 0.000 1.035 42 Q CA -0.625 55.012 55.803 -0.278 0.000 0.856 42 Q CB 1.476 29.909 28.738 -0.508 0.000 1.337 42 Q HN 0.441 nan 8.270 nan 0.000 0.450 43 E N -0.864 119.236 120.200 -0.167 0.000 2.267 43 E HA -0.106 4.243 4.350 -0.003 0.000 0.229 43 E C -1.175 175.295 176.600 -0.217 0.000 1.193 43 E CA 0.342 56.664 56.400 -0.129 0.000 0.695 43 E CB -1.634 27.994 29.700 -0.121 0.000 1.219 43 E HN 0.382 nan 8.360 nan 0.000 0.391 44 V N -1.418 118.363 119.914 -0.222 0.000 2.376 44 V HA 0.546 4.664 4.120 -0.003 0.000 0.287 44 V C 0.541 176.490 176.094 -0.242 0.000 1.015 44 V CA -0.964 61.149 62.300 -0.312 0.000 0.834 44 V CB 1.568 33.203 31.823 -0.312 0.000 1.001 44 V HN 0.198 nan 8.190 nan 0.000 0.428 45 R N 3.862 124.204 120.500 -0.263 0.000 2.726 45 R HA 0.329 4.668 4.340 -0.003 0.000 0.272 45 R C -1.611 174.581 176.300 -0.181 0.000 1.097 45 R CA -1.336 54.654 56.100 -0.183 0.000 1.198 45 R CB 0.393 30.599 30.300 -0.156 0.000 1.114 45 R HN 0.413 nan 8.270 nan 0.000 0.550 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 0.572 177.822 177.300 -0.084 0.000 1.150 46 P CA 1.349 64.395 63.100 -0.091 0.000 0.837 46 P CB 0.009 31.675 31.700 -0.056 0.000 0.786 47 N N -0.024 118.623 118.700 -0.087 0.000 2.188 47 N HA -0.190 4.549 4.740 -0.003 0.000 0.184 47 N C 1.544 177.018 175.510 -0.060 0.000 1.018 47 N CA 1.512 54.538 53.050 -0.039 0.000 0.858 47 N CB -1.073 37.410 38.487 -0.006 0.000 0.989 47 N HN 0.282 nan 8.380 nan 0.000 0.426 48 Q N 0.366 119.986 119.800 -0.301 0.000 2.079 48 Q HA 0.015 4.353 4.340 -0.003 0.000 0.200 48 Q C 2.293 178.177 176.000 -0.193 0.000 0.974 48 Q CA 1.295 56.774 55.803 -0.541 0.000 0.840 48 Q CB 0.002 28.071 28.738 -1.116 0.000 0.898 48 Q HN 0.197 nan 8.270 nan 0.000 0.430 49 V N 1.133 120.951 119.914 -0.159 0.000 2.295 49 V HA -0.300 3.819 4.120 -0.003 0.000 0.246 49 V C 2.362 178.461 176.094 0.008 0.000 1.049 49 V CA 2.090 64.347 62.300 -0.072 0.000 1.024 49 V CB -0.644 31.128 31.823 -0.085 0.000 0.648 49 V HN 0.337 nan 8.190 nan 0.000 0.447 50 R N 0.122 120.633 120.500 0.018 0.000 2.096 50 R HA -0.224 4.114 4.340 -0.003 0.000 0.240 50 R C 2.044 178.419 176.300 0.126 0.000 1.139 50 R CA 2.297 58.430 56.100 0.054 0.000 0.952 50 R CB -0.399 29.933 30.300 0.053 0.000 0.854 50 R HN 0.512 nan 8.270 nan 0.000 0.436 51 D N 0.422 120.962 120.400 0.233 0.000 2.144 51 D HA -0.131 4.507 4.640 -0.003 0.000 0.200 51 D C 2.027 178.563 176.300 0.393 0.000 0.978 51 D CA 1.018 55.275 54.000 0.428 0.000 0.833 51 D CB -0.126 41.047 40.800 0.622 0.000 0.961 51 D HN 0.294 nan 8.370 nan 0.000 0.470 52 L N 0.606 122.003 121.223 0.289 0.000 2.046 52 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 52 L C 2.362 179.336 176.870 0.174 0.000 1.077 52 L CA 1.204 56.187 54.840 0.238 0.000 0.747 52 L CB -0.264 41.886 42.059 0.152 0.000 0.896 52 L HN -0.033 nan 8.230 nan 0.000 0.432 53 K N -0.074 120.391 120.400 0.108 0.000 2.097 53 K HA -0.113 4.206 4.320 -0.003 0.000 0.205 53 K C 2.201 178.805 176.600 0.007 0.000 1.050 53 K CA 1.343 57.663 56.287 0.056 0.000 0.938 53 K CB -0.202 32.311 32.500 0.022 0.000 0.718 53 K HN 0.287 nan 8.250 nan 0.000 0.442 54 A N 0.058 122.853 122.820 -0.042 0.000 1.930 54 A HA -0.076 4.243 4.320 -0.003 0.000 0.215 54 A C 1.308 178.655 177.584 -0.396 0.000 1.176 54 A CA 1.060 52.926 52.037 -0.285 0.000 0.632 54 A CB -0.259 18.456 19.000 -0.475 0.000 0.819 54 A HN 0.288 nan 8.150 nan 0.000 0.445 55 Y N 0.054 120.405 120.300 0.084 0.000 2.481 55 Y HA 0.178 4.727 4.550 -0.003 0.000 0.247 55 Y C 1.351 177.317 175.900 0.110 0.000 1.151 55 Y CA 0.270 58.417 58.100 0.079 0.000 1.238 55 Y CB 0.157 38.655 38.460 0.063 0.000 1.179 55 Y HN 0.306 nan 8.280 nan 0.000 0.524 56 T N -3.129 111.574 114.554 0.247 0.000 2.948 56 T HA 0.240 4.589 4.350 -0.003 0.000 0.285 56 T C 1.211 176.035 174.700 0.206 0.000 1.019 56 T CA -0.071 62.194 62.100 0.276 0.000 1.013 56 T CB 1.701 70.796 68.868 0.377 0.000 1.117 56 T HN 0.143 nan 8.240 nan 0.000 0.533 57 T N -1.202 113.473 114.554 0.202 0.000 3.129 57 T HA 0.270 4.618 4.350 -0.003 0.000 0.251 57 T C 0.094 174.736 174.700 -0.096 0.000 1.117 57 T CA -0.298 61.798 62.100 -0.006 0.000 1.034 57 T CB -0.698 68.088 68.868 -0.136 0.000 0.968 57 T HN 0.469 nan 8.240 nan 0.000 0.526 58 F N 2.225 122.179 119.950 0.006 0.000 2.377 58 F HA 0.461 4.986 4.527 -0.003 0.000 0.328 58 F C 1.115 176.850 175.800 -0.108 0.000 1.094 58 F CA -0.895 57.085 58.000 -0.033 0.000 1.093 58 F CB 0.824 39.843 39.000 0.031 0.000 1.214 58 F HN -0.153 nan 8.300 nan 0.000 0.518 59 T N 1.488 115.991 114.554 -0.086 0.000 2.907 59 T HA 0.170 4.518 4.350 -0.003 0.000 0.298 59 T C -0.649 173.956 174.700 -0.159 0.000 1.017 59 T CA -0.190 61.754 62.100 -0.260 0.000 1.118 59 T CB 0.543 69.007 68.868 -0.672 0.000 0.948 59 T HN 0.696 nan 8.240 nan 0.000 0.531 60 C N 5.884 125.162 119.300 -0.037 0.000 2.316 60 C HA 0.697 5.156 4.460 -0.003 0.000 0.324 60 C C -0.382 174.664 174.990 0.094 0.000 1.226 60 C CA -1.065 57.988 59.018 0.059 0.000 1.450 60 C CB -1.065 26.701 27.740 0.044 0.000 2.123 60 C HN 0.862 nan 8.230 nan 0.000 0.454 61 L N 7.016 128.347 121.223 0.180 0.000 2.289 61 L HA 0.815 5.154 4.340 -0.003 0.000 0.285 61 L C 0.076 176.948 176.870 0.004 0.000 1.049 61 L CA 0.907 55.815 54.840 0.113 0.000 0.804 61 L CB 1.482 43.644 42.059 0.170 0.000 1.195 61 L HN 0.867 nan 8.230 nan 0.000 0.428 62 S N 3.618 119.273 115.700 -0.076 0.000 2.607 62 S HA 1.021 5.489 4.470 -0.003 0.000 0.273 62 S C -0.917 173.514 174.600 -0.282 0.000 1.148 62 S CA -0.213 57.896 58.200 -0.152 0.000 0.833 62 S CB 1.652 64.779 63.200 -0.122 0.000 1.130 62 S HN 1.329 nan 8.310 nan 0.000 0.470 63 A N 0.818 123.406 122.820 -0.387 0.000 2.612 63 A HA 0.882 5.201 4.320 -0.003 0.000 0.293 63 A C -1.417 175.881 177.584 -0.477 0.000 1.075 63 A CA -0.810 50.826 52.037 -0.667 0.000 0.680 63 A CB 1.564 19.791 19.000 -1.290 0.000 1.279 63 A HN 1.228 nan 8.150 nan 0.000 0.411 64 E N -0.441 119.506 120.200 -0.423 0.000 2.416 64 E HA 0.591 4.940 4.350 -0.003 0.000 0.273 64 E C 0.290 176.829 176.600 -0.102 0.000 0.935 64 E CA -0.678 55.594 56.400 -0.215 0.000 0.784 64 E CB 0.936 30.566 29.700 -0.117 0.000 1.301 64 E HN 0.603 nan 8.360 nan 0.000 0.454 65 R N 0.341 120.840 120.500 -0.001 0.000 2.276 65 R HA 0.175 4.514 4.340 -0.003 0.000 0.196 65 R C 0.345 176.912 176.300 0.446 0.000 0.961 65 R CA 0.314 56.513 56.100 0.164 0.000 1.024 65 R CB 0.051 30.402 30.300 0.084 0.000 0.940 65 R HN 0.403 nan 8.270 nan 0.000 0.480 66 E N 0.681 121.041 120.200 0.266 0.000 2.250 66 E HA 0.058 4.406 4.350 -0.003 0.000 0.192 66 E C 1.341 178.088 176.600 0.244 0.000 0.986 66 E CA 1.090 57.619 56.400 0.215 0.000 0.849 66 E CB 0.408 30.172 29.700 0.108 0.000 0.797 66 E HN 0.610 nan 8.360 nan 0.000 0.482 67 G N 2.281 111.285 108.800 0.339 0.000 2.284 67 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.230 67 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.230 67 G C 0.665 175.675 174.900 0.183 0.000 1.021 67 G CA 0.547 45.856 45.100 0.349 0.000 0.619 67 G HN 0.405 nan 8.290 nan 0.000 0.510 68 D N 0.885 121.353 120.400 0.114 0.000 2.328 68 D HA 0.396 5.034 4.640 -0.003 0.000 0.226 68 D C 1.841 178.173 176.300 0.053 0.000 1.066 68 D CA 0.773 54.814 54.000 0.069 0.000 0.861 68 D CB -0.646 40.181 40.800 0.044 0.000 0.912 68 D HN 1.696 nan 8.370 nan 0.000 0.521 69 G N 0.265 109.098 108.800 0.056 0.000 2.168 69 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.263 69 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.263 69 G C 0.979 175.878 174.900 -0.001 0.000 0.977 69 G CA 0.449 45.559 45.100 0.016 0.000 0.659 69 G HN 0.386 nan 8.290 nan 0.000 0.533 70 Q N -0.291 119.516 119.800 0.011 0.000 2.281 70 Q HA 0.268 4.607 4.340 -0.003 0.000 0.215 70 Q C 1.592 177.589 176.000 -0.006 0.000 0.867 70 Q CA 0.746 56.549 55.803 -0.000 0.000 0.940 70 Q CB 0.740 29.483 28.738 0.008 0.000 1.111 70 Q HN 0.621 nan 8.270 nan 0.000 0.513 71 G N 0.708 109.510 108.800 0.004 0.000 2.557 71 G HA2 0.203 4.161 3.960 -0.003 0.000 0.292 71 G HA3 0.203 4.161 3.960 -0.003 0.000 0.292 71 G C -0.569 174.313 174.900 -0.029 0.000 1.237 71 G CA -0.432 44.670 45.100 0.004 0.000 0.978 71 G HN 0.094 nan 8.290 nan 0.000 0.498 72 E N -0.851 119.335 120.200 -0.025 0.000 2.384 72 E HA 0.440 4.789 4.350 -0.003 0.000 0.266 72 E C 0.433 176.991 176.600 -0.069 0.000 1.012 72 E CA 0.056 56.426 56.400 -0.050 0.000 0.901 72 E CB 0.453 30.140 29.700 -0.021 0.000 0.967 72 E HN 0.521 nan 8.360 nan 0.000 0.435 73 G N 3.048 111.784 108.800 -0.106 0.000 3.022 73 G HA2 0.580 4.539 3.960 -0.003 0.000 0.284 73 G HA3 0.580 4.539 3.960 -0.003 0.000 0.284 73 G C -1.277 173.538 174.900 -0.142 0.000 1.375 73 G CA -0.775 44.239 45.100 -0.142 0.000 0.902 73 G HN 0.491 nan 8.290 nan 0.000 0.538 74 L N -0.484 120.635 121.223 -0.173 0.000 2.323 74 L HA 0.853 5.191 4.340 -0.003 0.000 0.265 74 L C 0.090 176.870 176.870 -0.150 0.000 1.012 74 L CA -1.066 53.682 54.840 -0.153 0.000 0.820 74 L CB 2.215 44.182 42.059 -0.154 0.000 1.334 74 L HN 0.765 nan 8.230 nan 0.000 0.427 75 A N 1.732 124.485 122.820 -0.113 0.000 2.515 75 A HA 0.856 5.174 4.320 -0.003 0.000 0.296 75 A C -1.221 176.349 177.584 -0.024 0.000 1.094 75 A CA -0.463 51.533 52.037 -0.070 0.000 0.718 75 A CB 1.621 20.587 19.000 -0.057 0.000 1.307 75 A HN 0.596 nan 8.150 nan 0.000 0.408 76 I N 1.913 122.512 120.570 0.048 0.000 2.410 76 I HA 0.304 4.472 4.170 -0.003 0.000 0.286 76 I C -0.860 175.389 176.117 0.220 0.000 1.009 76 I CA -0.253 61.117 61.300 0.116 0.000 1.111 76 I CB 1.431 39.542 38.000 0.185 0.000 1.262 76 I HN 0.469 nan 8.210 nan 0.000 0.443 77 L N 7.507 128.807 121.223 0.128 0.000 2.312 77 L HA 0.508 4.847 4.340 -0.003 0.000 0.281 77 L C -0.799 176.292 176.870 0.369 0.000 1.070 77 L CA -0.691 54.242 54.840 0.154 0.000 0.805 77 L CB 0.809 42.765 42.059 -0.171 0.000 1.174 77 L HN 0.534 nan 8.230 nan 0.000 0.434 78 Y N 0.559 121.102 120.300 0.405 0.000 2.597 78 Y HA 0.480 5.029 4.550 -0.002 0.000 0.340 78 Y C -0.945 175.190 175.900 0.390 0.000 1.097 78 Y CA -1.405 56.943 58.100 0.413 0.000 1.037 78 Y CB 1.350 39.918 38.460 0.179 0.000 1.305 78 Y HN 0.440 nan 8.280 nan 0.000 0.463 79 N N 1.964 120.851 118.700 0.311 0.000 2.457 79 N HA 0.172 4.911 4.740 -0.003 0.000 0.250 79 N C -0.006 175.591 175.510 0.146 0.000 0.982 79 N CA -0.202 52.853 53.050 0.008 0.000 0.941 79 N CB 1.175 39.594 38.487 -0.114 0.000 1.120 79 N HN 0.970 nan 8.380 nan 0.000 0.505 80 E N 1.836 122.086 120.200 0.083 0.000 2.333 80 E HA -0.154 4.195 4.350 -0.003 0.000 0.198 80 E C 0.683 177.362 176.600 0.131 0.000 1.007 80 E CA 0.852 57.361 56.400 0.182 0.000 0.845 80 E CB 0.294 30.064 29.700 0.117 0.000 0.766 80 E HN 0.707 nan 8.360 nan 0.000 0.507 81 Q N 0.023 119.863 119.800 0.068 0.000 2.378 81 Q HA -0.053 4.286 4.340 -0.003 0.000 0.205 81 Q C 1.530 177.579 176.000 0.082 0.000 0.954 81 Q CA 0.765 56.601 55.803 0.055 0.000 0.901 81 Q CB 0.248 28.992 28.738 0.010 0.000 0.981 81 Q HN 0.149 nan 8.270 nan 0.000 0.483 82 K N -0.265 120.204 120.400 0.115 0.000 2.306 82 K HA 0.106 4.424 4.320 -0.003 0.000 0.200 82 K C 0.443 177.164 176.600 0.202 0.000 1.083 82 K CA 0.488 56.858 56.287 0.139 0.000 0.959 82 K CB 1.215 33.793 32.500 0.129 0.000 0.994 82 K HN -0.005 nan 8.250 nan 0.000 0.492 83 V N -0.188 119.884 119.914 0.263 0.000 2.971 83 V HA 0.483 4.601 4.120 -0.003 0.000 0.309 83 V C -1.892 174.421 176.094 0.365 0.000 1.130 83 V CA -1.170 61.322 62.300 0.319 0.000 0.964 83 V CB 1.992 34.009 31.823 0.324 0.000 1.029 83 V HN -0.057 nan 8.190 nan 0.000 0.427 84 Q N 2.133 122.110 119.800 0.295 0.000 2.337 84 Q HA 0.841 5.179 4.340 -0.003 0.000 0.266 84 Q C -0.176 175.858 176.000 0.058 0.000 1.023 84 Q CA -0.063 55.876 55.803 0.225 0.000 0.829 84 Q CB 2.040 30.861 28.738 0.139 0.000 1.306 84 Q HN 1.316 nan 8.270 nan 0.000 0.449 85 A N 2.754 125.484 122.820 -0.149 0.000 2.309 85 A HA 0.447 4.765 4.320 -0.003 0.000 0.290 85 A C 0.473 177.841 177.584 -0.359 0.000 1.206 85 A CA -0.328 51.316 52.037 -0.656 0.000 0.850 85 A CB -0.419 18.082 19.000 -0.831 0.000 1.118 85 A HN 0.954 nan 8.150 nan 0.000 0.523 86 I N -1.658 118.683 120.570 -0.380 0.000 4.070 86 I HA 0.398 4.566 4.170 -0.003 0.000 0.328 86 I C -0.028 175.981 176.117 -0.180 0.000 1.298 86 I CA 0.126 61.303 61.300 -0.205 0.000 1.173 86 I CB 0.412 38.330 38.000 -0.138 0.000 1.051 86 I HN 0.417 nan 8.210 nan 0.000 0.409 87 D N 0.074 120.319 120.400 -0.259 0.000 2.654 87 D HA 0.504 5.142 4.640 -0.003 0.000 0.231 87 D C -1.214 174.870 176.300 -0.360 0.000 1.239 87 D CA 0.010 53.912 54.000 -0.163 0.000 0.790 87 D CB 2.764 43.605 40.800 0.068 0.000 1.480 87 D HN 0.033 nan 8.370 nan 0.000 0.442 88 T N 0.059 114.296 114.554 -0.527 0.000 2.853 88 T HA 0.822 5.170 4.350 -0.003 0.000 0.311 88 T C -0.936 173.031 174.700 -1.222 0.000 1.307 88 T CA 0.052 61.568 62.100 -0.973 0.000 1.019 88 T CB 1.303 69.836 68.868 -0.558 0.000 1.264 88 T HN 0.615 nan 8.240 nan 0.000 0.497 89 G N 1.088 108.883 108.800 -1.675 0.000 2.506 89 G HA2 0.648 4.606 3.960 -0.003 0.000 0.292 89 G HA3 0.648 4.606 3.960 -0.003 0.000 0.292 89 G C -2.154 172.412 174.900 -0.556 0.000 1.425 89 G CA -0.385 44.177 45.100 -0.898 0.000 0.788 89 G HN 1.173 nan 8.290 nan 0.000 0.490 90 Y N -1.510 118.683 120.300 -0.178 0.000 2.638 90 Y HA 0.852 5.400 4.550 -0.003 0.000 0.335 90 Y C -1.193 174.748 175.900 0.068 0.000 1.155 90 Y CA -1.976 56.029 58.100 -0.158 0.000 1.046 90 Y CB 1.678 39.915 38.460 -0.372 0.000 1.303 90 Y HN 1.220 nan 8.280 nan 0.000 0.460 91 F N -1.784 118.119 119.950 -0.079 0.000 2.713 91 F HA 0.635 5.161 4.527 -0.002 0.000 0.311 91 F C -1.755 173.966 175.800 -0.132 0.000 1.141 91 F CA -2.043 55.912 58.000 -0.075 0.000 0.939 91 F CB 1.213 40.274 39.000 0.102 0.000 1.325 91 F HN 0.618 nan 8.300 nan 0.000 0.453 92 W N 2.742 124.207 121.300 0.274 0.000 2.316 92 W HA 0.456 5.115 4.660 -0.003 0.000 0.321 92 W C -0.263 176.403 176.519 0.245 0.000 1.203 92 W CA -0.788 56.658 57.345 0.168 0.000 1.214 92 W CB 1.770 31.304 29.460 0.124 0.000 1.169 92 W HN 0.444 nan 8.180 nan 0.000 0.561 93 L N 4.386 125.790 121.223 0.302 0.000 2.480 93 L HA 0.056 4.395 4.340 -0.003 0.000 0.243 93 L C 0.617 177.661 176.870 0.290 0.000 1.315 93 L CA 0.278 55.268 54.840 0.250 0.000 1.231 93 L CB -1.146 40.964 42.059 0.085 0.000 1.444 93 L HN 0.256 nan 8.230 nan 0.000 0.409 94 S N -1.767 114.127 115.700 0.324 0.000 2.840 94 S HA 0.349 4.817 4.470 -0.003 0.000 0.307 94 S C 0.463 175.168 174.600 0.176 0.000 1.180 94 S CA -0.899 57.459 58.200 0.265 0.000 0.846 94 S CB 1.510 64.825 63.200 0.191 0.000 1.233 94 S HN 0.332 nan 8.310 nan 0.000 0.548 95 E N 0.861 121.085 120.200 0.039 0.000 2.482 95 E HA 0.068 4.416 4.350 -0.003 0.000 0.196 95 E C -0.042 176.568 176.600 0.016 0.000 1.047 95 E CA 0.967 57.366 56.400 -0.001 0.000 0.869 95 E CB 0.015 29.664 29.700 -0.085 0.000 0.836 95 E HN 0.742 nan 8.360 nan 0.000 0.520 96 T N -2.145 112.434 114.554 0.041 0.000 3.305 96 T HA 0.259 4.607 4.350 -0.003 0.000 0.348 96 T C -2.611 172.154 174.700 0.109 0.000 1.394 96 T CA -1.930 60.191 62.100 0.036 0.000 1.549 96 T CB 1.275 70.133 68.868 -0.018 0.000 0.962 96 T HN -0.252 nan 8.240 nan 0.000 0.609 97 P HA -0.029 nan 4.420 nan 0.000 0.222 97 P C 1.290 178.839 177.300 0.415 0.000 1.147 97 P CA 0.816 64.115 63.100 0.332 0.000 0.790 97 P CB 0.155 31.975 31.700 0.200 0.000 0.780 98 Q N -0.962 118.975 119.800 0.229 0.000 2.403 98 Q HA 0.018 4.356 4.340 -0.003 0.000 0.203 98 Q C 0.695 176.787 176.000 0.154 0.000 0.932 98 Q CA 0.430 56.364 55.803 0.217 0.000 0.945 98 Q CB -0.133 28.663 28.738 0.096 0.000 1.045 98 Q HN 0.469 nan 8.270 nan 0.000 0.511 99 Q N -1.564 118.221 119.800 -0.026 0.000 2.423 99 Q HA 0.570 4.909 4.340 -0.003 0.000 0.278 99 Q C -2.772 172.592 176.000 -1.059 0.000 1.097 99 Q CA -2.668 52.888 55.803 -0.412 0.000 0.809 99 Q CB 1.771 30.361 28.738 -0.245 0.000 1.391 99 Q HN -0.234 nan 8.270 nan 0.000 0.428 100 P HA -0.018 nan 4.420 nan 0.000 0.260 100 P C -1.098 175.712 177.300 -0.816 0.000 1.185 100 P CA 0.783 62.853 63.100 -1.717 0.000 0.763 100 P CB 0.498 31.717 31.700 -0.801 0.000 0.776 101 S N 2.537 117.852 115.700 -0.641 0.000 2.615 101 S HA 0.659 5.128 4.470 -0.003 0.000 0.268 101 S C -1.163 173.418 174.600 -0.032 0.000 1.146 101 S CA -0.896 57.167 58.200 -0.228 0.000 0.818 101 S CB 0.757 63.858 63.200 -0.165 0.000 1.111 101 S HN 0.159 nan 8.310 nan 0.000 0.465 102 I N 1.322 121.893 120.570 0.002 0.000 2.465 102 I HA 0.398 4.566 4.170 -0.003 0.000 0.291 102 I C -0.133 176.024 176.117 0.067 0.000 1.014 102 I CA -0.699 60.638 61.300 0.062 0.000 1.093 102 I CB 1.794 39.813 38.000 0.032 0.000 1.267 102 I HN 0.873 nan 8.210 nan 0.000 0.431 103 H N 7.498 126.590 119.070 0.036 0.000 2.897 103 H HA 0.085 4.639 4.556 -0.003 0.000 0.347 103 H C -1.777 173.554 175.328 0.006 0.000 1.068 103 H CA -0.454 55.608 56.048 0.024 0.000 1.426 103 H CB 1.112 30.889 29.762 0.025 0.000 1.410 103 H HN 0.305 nan 8.280 nan 0.000 0.597 104 P HA -0.215 nan 4.420 nan 0.000 0.217 104 P C 0.555 177.920 177.300 0.107 0.000 1.148 104 P CA 1.568 64.618 63.100 -0.085 0.000 0.834 104 P CB 0.290 31.876 31.700 -0.189 0.000 0.783 105 E N -1.476 118.948 120.200 0.373 0.000 2.474 105 E HA 0.183 4.531 4.350 -0.003 0.000 0.194 105 E C 0.874 177.538 176.600 0.107 0.000 1.041 105 E CA 0.085 56.615 56.400 0.217 0.000 0.874 105 E CB 0.122 29.940 29.700 0.196 0.000 0.914 105 E HN 0.175 nan 8.360 nan 0.000 0.498 106 A N 0.221 123.110 122.820 0.115 0.000 2.269 106 A HA 0.572 4.890 4.320 -0.003 0.000 0.319 106 A C 1.190 178.770 177.584 -0.007 0.000 1.110 106 A CA 0.025 52.074 52.037 0.019 0.000 0.847 106 A CB 1.083 20.102 19.000 0.032 0.000 1.161 106 A HN 0.118 nan 8.150 nan 0.000 0.497 107 G N -1.313 107.445 108.800 -0.069 0.000 2.939 107 G HA2 0.347 4.306 3.960 -0.003 0.000 0.210 107 G HA3 0.347 4.306 3.960 -0.003 0.000 0.210 107 G C 0.453 175.336 174.900 -0.027 0.000 1.160 107 G CA 1.017 46.081 45.100 -0.059 0.000 0.770 107 G HN 1.724 nan 8.290 nan 0.000 0.543 108 C N -3.524 115.764 119.300 -0.020 0.000 3.312 108 C HA 0.654 5.112 4.460 -0.003 0.000 0.332 108 C C -3.108 171.912 174.990 0.050 0.000 1.340 108 C CA -2.096 56.931 59.018 0.015 0.000 1.265 108 C CB 1.381 29.129 27.740 0.013 0.000 1.563 108 C HN 0.024 nan 8.230 nan 0.000 0.471 109 P HA 0.354 nan 4.420 nan 0.000 0.268 109 P C -0.685 176.711 177.300 0.159 0.000 1.205 109 P CA 0.429 63.653 63.100 0.207 0.000 0.771 109 P CB 0.319 32.189 31.700 0.284 0.000 0.858 110 R N 2.415 123.017 120.500 0.170 0.000 2.673 110 R HA 0.616 4.955 4.340 -0.003 0.000 0.281 110 R C -0.140 176.101 176.300 -0.098 0.000 0.991 110 R CA -0.814 55.282 56.100 -0.007 0.000 0.896 110 R CB 2.046 32.305 30.300 -0.068 0.000 1.201 110 R HN 0.551 nan 8.270 nan 0.000 0.457 111 I N -1.669 118.740 120.570 -0.269 0.000 2.957 111 I HA 0.880 5.048 4.170 -0.003 0.000 0.310 111 I C -0.529 175.338 176.117 -0.418 0.000 1.063 111 I CA -1.182 59.833 61.300 -0.475 0.000 1.033 111 I CB 2.392 40.005 38.000 -0.644 0.000 1.230 111 I HN 0.528 nan 8.210 nan 0.000 0.447 112 A N 3.645 126.083 122.820 -0.637 0.000 2.350 112 A HA 0.807 5.125 4.320 -0.003 0.000 0.324 112 A C -1.216 176.105 177.584 -0.439 0.000 1.118 112 A CA -0.564 51.144 52.037 -0.549 0.000 0.783 112 A CB 1.540 20.132 19.000 -0.679 0.000 1.236 112 A HN 0.728 nan 8.150 nan 0.000 0.457 113 L N 3.934 125.036 121.223 -0.202 0.000 2.341 113 L HA 0.837 5.175 4.340 -0.003 0.000 0.278 113 L C -0.758 176.140 176.870 0.047 0.000 1.005 113 L CA -0.384 54.380 54.840 -0.126 0.000 0.818 113 L CB 1.036 42.995 42.059 -0.168 0.000 1.259 113 L HN 0.795 nan 8.230 nan 0.000 0.418 114 W N 3.969 125.279 121.300 0.016 0.000 2.962 114 W HA 0.905 5.564 4.660 -0.002 0.000 0.341 114 W C -0.994 175.545 176.519 0.033 0.000 1.155 114 W CA -1.233 56.150 57.345 0.065 0.000 1.165 114 W CB 1.588 31.119 29.460 0.119 0.000 1.435 114 W HN 0.868 nan 8.180 nan 0.000 0.546 115 G N 1.559 110.559 108.800 0.334 0.000 2.682 115 G HA2 0.530 4.488 3.960 -0.003 0.000 0.300 115 G HA3 0.530 4.488 3.960 -0.003 0.000 0.300 115 G C -2.628 172.268 174.900 -0.006 0.000 1.391 115 G CA -0.999 44.052 45.100 -0.082 0.000 0.990 115 G HN 0.486 nan 8.290 nan 0.000 0.501 116 L N 1.453 122.524 121.223 -0.253 0.000 2.272 116 L HA 0.814 5.153 4.340 -0.003 0.000 0.289 116 L C -1.255 175.192 176.870 -0.705 0.000 1.032 116 L CA -0.644 53.996 54.840 -0.332 0.000 0.810 116 L CB 0.356 42.285 42.059 -0.217 0.000 1.205 116 L HN 0.387 nan 8.230 nan 0.000 0.422 117 F N 3.519 123.079 119.950 -0.649 0.000 2.598 117 F HA 0.641 5.166 4.527 -0.003 0.000 0.327 117 F C -0.101 175.351 175.800 -0.579 0.000 1.057 117 F CA -0.798 56.777 58.000 -0.708 0.000 0.957 117 F CB 1.869 40.262 39.000 -1.011 0.000 1.278 117 F HN 0.213 nan 8.300 nan 0.000 0.484 118 K N 0.983 121.390 120.400 0.011 0.000 2.468 118 K HA 0.306 4.625 4.320 -0.003 0.000 0.252 118 K C -1.202 175.608 176.600 0.349 0.000 0.932 118 K CA -0.894 55.515 56.287 0.203 0.000 0.794 118 K CB 2.487 35.059 32.500 0.120 0.000 1.241 118 K HN 0.599 nan 8.250 nan 0.000 0.428 119 E N 0.858 121.338 120.200 0.467 0.000 2.398 119 E HA -0.007 4.341 4.350 -0.003 0.000 0.263 119 E C 0.578 177.308 176.600 0.217 0.000 1.046 119 E CA 0.100 56.704 56.400 0.339 0.000 0.908 119 E CB 0.707 30.578 29.700 0.284 0.000 0.963 119 E HN 0.477 nan 8.360 nan 0.000 0.431 120 T N 1.424 116.084 114.554 0.177 0.000 2.699 120 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 120 T C 1.959 176.723 174.700 0.107 0.000 1.036 120 T CA 2.119 64.297 62.100 0.129 0.000 1.147 120 T CB -0.269 68.663 68.868 0.108 0.000 0.862 120 T HN 0.708 nan 8.240 nan 0.000 0.446 121 T N -0.420 114.197 114.554 0.106 0.000 2.978 121 T HA 0.068 4.416 4.350 -0.003 0.000 0.262 121 T C 1.014 175.766 174.700 0.087 0.000 1.063 121 T CA 0.219 62.370 62.100 0.085 0.000 1.140 121 T CB 0.003 68.915 68.868 0.074 0.000 0.886 121 T HN 0.180 nan 8.240 nan 0.000 0.470 122 Q N 2.299 122.166 119.800 0.113 0.000 2.312 122 Q HA 0.302 4.640 4.340 -0.003 0.000 0.236 122 Q C 0.921 176.985 176.000 0.108 0.000 0.965 122 Q CA -0.264 55.604 55.803 0.108 0.000 0.894 122 Q CB 0.688 29.506 28.738 0.135 0.000 1.225 122 Q HN 0.541 nan 8.270 nan 0.000 0.478 123 N N -0.807 117.947 118.700 0.089 0.000 2.415 123 N HA -0.050 4.688 4.740 -0.003 0.000 0.174 123 N C 0.213 175.780 175.510 0.095 0.000 1.048 123 N CA 0.291 53.390 53.050 0.081 0.000 0.895 123 N CB 0.111 38.634 38.487 0.060 0.000 1.036 123 N HN 0.510 nan 8.380 nan 0.000 0.449 124 T N -0.120 114.499 114.554 0.109 0.000 2.875 124 T HA 0.561 4.910 4.350 -0.003 0.000 0.284 124 T C -2.863 171.947 174.700 0.183 0.000 0.995 124 T CA -1.735 60.444 62.100 0.132 0.000 1.060 124 T CB 1.834 70.767 68.868 0.109 0.000 0.967 124 T HN -0.101 nan 8.240 nan 0.000 0.476 125 P HA 0.487 nan 4.420 nan 0.000 0.276 125 P C -0.885 176.518 177.300 0.171 0.000 1.244 125 P CA -0.654 62.475 63.100 0.048 0.000 0.801 125 P CB 0.258 31.831 31.700 -0.210 0.000 1.006 126 F N -0.248 119.741 119.950 0.064 0.000 2.603 126 F HA 0.719 5.245 4.527 -0.003 0.000 0.317 126 F C -1.578 174.331 175.800 0.182 0.000 1.066 126 F CA -1.724 56.390 58.000 0.190 0.000 0.941 126 F CB 0.737 40.021 39.000 0.474 0.000 1.291 126 F HN 0.070 nan 8.300 nan 0.000 0.472 127 L N 2.748 124.208 121.223 0.395 0.000 2.295 127 L HA 0.786 5.124 4.340 -0.003 0.000 0.285 127 L C -1.249 175.905 176.870 0.473 0.000 1.035 127 L CA -0.689 54.332 54.840 0.302 0.000 0.806 127 L CB 1.631 43.856 42.059 0.277 0.000 1.214 127 L HN 0.619 nan 8.230 nan 0.000 0.426 128 V N 6.670 126.841 119.914 0.428 0.000 2.448 128 V HA 0.496 4.615 4.120 -0.003 0.000 0.295 128 V C -0.116 176.182 176.094 0.341 0.000 1.025 128 V CA -0.410 62.120 62.300 0.382 0.000 0.859 128 V CB 1.584 33.612 31.823 0.343 0.000 0.988 128 V HN 0.603 nan 8.190 nan 0.000 0.431 129 I N 4.289 125.011 120.570 0.253 0.000 2.410 129 I HA 0.391 4.560 4.170 -0.003 0.000 0.286 129 I C -0.233 175.947 176.117 0.104 0.000 1.009 129 I CA -0.496 60.928 61.300 0.207 0.000 1.111 129 I CB 1.734 39.831 38.000 0.161 0.000 1.262 129 I HN 0.487 nan 8.210 nan 0.000 0.443 130 N N 6.518 125.259 118.700 0.068 0.000 2.406 130 N HA 0.247 4.985 4.740 -0.003 0.000 0.251 130 N C -1.019 174.455 175.510 -0.059 0.000 1.069 130 N CA -0.157 52.892 53.050 -0.002 0.000 0.947 130 N CB 1.243 39.717 38.487 -0.022 0.000 1.111 130 N HN 0.266 nan 8.380 nan 0.000 0.497 131 V N 4.535 124.403 119.914 -0.077 0.000 2.439 131 V HA 0.247 4.366 4.120 -0.003 0.000 0.282 131 V C -0.094 175.952 176.094 -0.080 0.000 1.039 131 V CA -0.592 61.606 62.300 -0.170 0.000 0.913 131 V CB 0.887 32.483 31.823 -0.378 0.000 0.983 131 V HN 0.689 nan 8.190 nan 0.000 0.460 132 H N 5.300 124.244 119.070 -0.209 0.000 3.108 132 H HA 0.483 5.037 4.556 -0.003 0.000 0.301 132 H C -1.038 174.198 175.328 -0.153 0.000 1.139 132 H CA -0.758 55.198 56.048 -0.153 0.000 1.552 132 H CB 0.920 30.610 29.762 -0.120 0.000 1.663 132 H HN 0.542 nan 8.280 nan 0.000 0.517 133 L N 2.413 123.611 121.223 -0.040 0.000 2.439 133 L HA 0.183 4.521 4.340 -0.003 0.000 0.259 133 L C 0.504 177.279 176.870 -0.158 0.000 1.129 133 L CA -0.489 54.261 54.840 -0.150 0.000 0.803 133 L CB 0.789 42.744 42.059 -0.174 0.000 1.161 133 L HN 0.623 nan 8.230 nan 0.000 0.462 134 D N -1.131 119.165 120.400 -0.173 0.000 2.443 134 D HA -0.004 4.635 4.640 -0.003 0.000 0.239 134 D C 0.860 177.079 176.300 -0.135 0.000 1.136 134 D CA 0.231 54.108 54.000 -0.206 0.000 0.879 134 D CB 0.727 41.405 40.800 -0.204 0.000 1.195 134 D HN 0.548 nan 8.370 nan 0.000 0.443 135 H N 1.765 120.786 119.070 -0.081 0.000 2.551 135 H HA 0.160 4.714 4.556 -0.003 0.000 0.266 135 H C 1.924 177.229 175.328 -0.040 0.000 0.964 135 H CA 0.046 56.065 56.048 -0.049 0.000 1.180 135 H CB -0.142 29.593 29.762 -0.045 0.000 1.408 135 H HN 0.436 nan 8.280 nan 0.000 0.563 136 I N 0.874 121.243 120.570 -0.336 0.000 2.208 136 I HA -0.175 3.993 4.170 -0.003 0.000 0.245 136 I C 0.129 176.207 176.117 -0.064 0.000 1.097 136 I CA 1.339 62.530 61.300 -0.182 0.000 1.363 136 I CB 0.105 37.973 38.000 -0.221 0.000 1.051 136 I HN 0.549 nan 8.210 nan 0.000 0.413 137 S N -2.017 113.642 115.700 -0.068 0.000 2.567 137 S HA 0.549 5.017 4.470 -0.003 0.000 0.270 137 S C 0.302 174.865 174.600 -0.062 0.000 1.152 137 S CA -0.319 57.846 58.200 -0.059 0.000 0.835 137 S CB 1.345 64.515 63.200 -0.050 0.000 1.115 137 S HN 0.160 nan 8.310 nan 0.000 0.459 138 A N 0.681 123.443 122.820 -0.097 0.000 1.933 138 A HA -0.022 4.297 4.320 -0.003 0.000 0.218 138 A C 1.763 179.331 177.584 -0.027 0.000 1.175 138 A CA 1.875 53.864 52.037 -0.079 0.000 0.628 138 A CB -1.615 17.317 19.000 -0.113 0.000 0.814 138 A HN 0.967 nan 8.150 nan 0.000 0.444 139 H N -0.785 118.265 119.070 -0.033 0.000 2.353 139 H HA -0.029 4.525 4.556 -0.003 0.000 0.300 139 H C 2.509 177.783 175.328 -0.090 0.000 1.090 139 H CA 0.807 56.828 56.048 -0.044 0.000 1.327 139 H CB 0.018 29.767 29.762 -0.021 0.000 1.383 139 H HN 0.570 nan 8.280 nan 0.000 0.508 140 A N 1.243 124.077 122.820 0.024 0.000 1.933 140 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 140 A C 2.258 179.759 177.584 -0.140 0.000 1.175 140 A CA 1.341 53.323 52.037 -0.092 0.000 0.628 140 A CB -0.295 18.655 19.000 -0.084 0.000 0.814 140 A HN 0.335 nan 8.150 nan 0.000 0.444 141 R N -1.256 119.189 120.500 -0.093 0.000 2.066 141 R HA -0.066 4.273 4.340 -0.003 0.000 0.232 141 R C 2.130 178.360 176.300 -0.117 0.000 1.131 141 R CA 1.337 57.373 56.100 -0.108 0.000 0.955 141 R CB -0.595 29.662 30.300 -0.071 0.000 0.851 141 R HN 0.469 nan 8.270 nan 0.000 0.432 142 L N 0.977 122.156 121.223 -0.072 0.000 2.012 142 L HA -0.153 4.186 4.340 -0.003 0.000 0.210 142 L C 2.287 179.098 176.870 -0.099 0.000 1.073 142 L CA 2.038 56.842 54.840 -0.061 0.000 0.748 142 L CB -0.623 41.437 42.059 0.001 0.000 0.891 142 L HN 0.156 nan 8.230 nan 0.000 0.431 143 A N -0.533 122.191 122.820 -0.159 0.000 1.902 143 A HA 0.088 4.407 4.320 -0.003 0.000 0.217 143 A C 1.662 179.090 177.584 -0.260 0.000 1.181 143 A CA 1.081 52.952 52.037 -0.277 0.000 0.623 143 A CB -1.648 16.961 19.000 -0.652 0.000 0.818 143 A HN 0.511 nan 8.150 nan 0.000 0.443 147 V N 2.550 122.500 119.914 0.061 0.000 2.295 147 V HA -0.115 4.003 4.120 -0.003 0.000 0.246 147 V C 2.339 178.518 176.094 0.141 0.000 1.049 147 V CA 2.001 64.367 62.300 0.110 0.000 1.024 147 V CB -0.703 31.233 31.823 0.187 0.000 0.648 147 V HN 0.481 nan 8.190 nan 0.000 0.447 148 I N -0.304 120.387 120.570 0.201 0.000 2.127 148 I HA -0.290 3.879 4.170 -0.003 0.000 0.241 148 I C 2.331 178.525 176.117 0.128 0.000 1.075 148 I CA 1.804 63.268 61.300 0.274 0.000 1.334 148 I CB -0.375 37.716 38.000 0.151 0.000 1.040 148 I HN 0.262 nan 8.210 nan 0.000 0.405 149 L N 0.029 121.302 121.223 0.084 0.000 2.201 149 L HA -0.169 4.170 4.340 -0.003 0.000 0.212 149 L C 2.404 179.340 176.870 0.110 0.000 1.105 149 L CA 1.238 56.134 54.840 0.093 0.000 0.775 149 L CB -0.528 41.588 42.059 0.095 0.000 0.913 149 L HN 0.298 nan 8.230 nan 0.000 0.440 150 E N -0.078 120.162 120.200 0.067 0.000 2.051 150 E HA -0.217 4.132 4.350 -0.003 0.000 0.189 150 E C 2.001 178.576 176.600 -0.041 0.000 0.979 150 E CA 0.790 57.211 56.400 0.036 0.000 0.803 150 E CB 0.098 29.796 29.700 -0.004 0.000 0.761 150 E HN 0.285 nan 8.360 nan 0.000 0.451 151 E N 0.988 121.095 120.200 -0.154 0.000 2.110 151 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 151 E C 1.351 177.755 176.600 -0.326 0.000 0.988 151 E CA 0.935 57.114 56.400 -0.368 0.000 0.804 151 E CB 0.087 29.257 29.700 -0.884 0.000 0.745 151 E HN 0.148 nan 8.360 nan 0.000 0.458 152 L N 0.304 121.404 121.223 -0.205 0.000 2.818 152 L HA 0.136 4.475 4.340 -0.003 0.000 0.243 152 L C 1.799 178.636 176.870 -0.056 0.000 1.185 152 L CA -0.216 54.519 54.840 -0.175 0.000 0.988 152 L CB -0.161 41.814 42.059 -0.140 0.000 1.292 152 L HN 0.269 nan 8.230 nan 0.000 0.519 153 H N 2.018 121.031 119.070 -0.094 0.000 2.319 153 H HA -0.227 4.327 4.556 -0.003 0.000 0.297 153 H C 1.581 176.872 175.328 -0.062 0.000 1.097 153 H CA 2.504 58.520 56.048 -0.053 0.000 1.285 153 H CB 0.286 30.014 29.762 -0.056 0.000 1.368 153 H HN 0.573 nan 8.280 nan 0.000 0.495 154 D N 0.510 120.959 120.400 0.081 0.000 2.117 154 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 154 D C 2.023 178.284 176.300 -0.065 0.000 0.987 154 D CA 1.176 55.183 54.000 0.012 0.000 0.829 154 D CB -0.486 40.305 40.800 -0.014 0.000 0.961 154 D HN 0.354 nan 8.370 nan 0.000 0.460 155 K N 0.122 120.489 120.400 -0.056 0.000 2.057 155 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 155 K C 2.557 179.203 176.600 0.077 0.000 1.050 155 K CA 0.861 57.169 56.287 0.035 0.000 0.935 155 K CB -0.090 32.391 32.500 -0.032 0.000 0.715 155 K HN 0.215 nan 8.250 nan 0.000 0.439 156 I N 1.176 121.754 120.570 0.013 0.000 2.226 156 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 156 I C 2.494 178.561 176.117 -0.082 0.000 1.100 156 I CA 1.116 62.433 61.300 0.028 0.000 1.374 156 I CB -0.360 37.656 38.000 0.026 0.000 1.057 156 I HN 0.150 nan 8.210 nan 0.000 0.413 157 A N -0.156 122.564 122.820 -0.168 0.000 1.930 157 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 157 A C 2.308 179.785 177.584 -0.180 0.000 1.175 157 A CA 1.733 53.659 52.037 -0.185 0.000 0.627 157 A CB -0.540 18.359 19.000 -0.167 0.000 0.815 157 A HN 0.527 nan 8.150 nan 0.000 0.443 158 Q N -2.203 117.447 119.800 -0.250 0.000 2.212 158 Q HA 0.003 4.342 4.340 -0.003 0.000 0.199 158 Q C -0.602 175.113 176.000 -0.473 0.000 0.950 158 Q CA 0.566 56.097 55.803 -0.454 0.000 0.863 158 Q CB 0.094 28.377 28.738 -0.758 0.000 0.944 158 Q HN 0.642 nan 8.270 nan 0.000 0.465 159 Y N 0.008 120.302 120.300 -0.009 0.000 2.485 159 Y HA 0.451 5.000 4.550 -0.002 0.000 0.345 159 Y C -2.250 173.674 175.900 0.040 0.000 0.998 159 Y CA -3.404 54.715 58.100 0.030 0.000 1.059 159 Y CB 0.990 39.505 38.460 0.092 0.000 1.234 159 Y HN 0.025 nan 8.280 nan 0.000 0.461 160 P HA 0.087 nan 4.420 nan 0.000 0.265 160 P C -0.689 176.891 177.300 0.466 0.000 1.193 160 P CA 0.330 63.456 63.100 0.044 0.000 0.765 160 P CB 0.492 31.903 31.700 -0.481 0.000 0.823 161 T N 3.676 118.602 114.554 0.619 0.000 2.893 161 T HA 0.529 4.877 4.350 -0.003 0.000 0.293 161 T C -0.513 174.650 174.700 0.771 0.000 1.027 161 T CA -0.502 62.018 62.100 0.700 0.000 0.988 161 T CB 0.701 69.921 68.868 0.587 0.000 1.043 161 T HN 0.125 nan 8.240 nan 0.000 0.461 162 L N 3.647 125.195 121.223 0.540 0.000 2.294 162 L HA 0.607 4.945 4.340 -0.003 0.000 0.283 162 L C -0.608 176.397 176.870 0.226 0.000 1.015 162 L CA -0.794 54.205 54.840 0.266 0.000 0.831 162 L CB 1.193 43.270 42.059 0.030 0.000 1.217 162 L HN 0.382 nan 8.230 nan 0.000 0.420 166 D N 0.045 120.532 120.400 0.146 0.000 2.396 166 D HA 0.449 5.087 4.640 -0.003 0.000 0.225 166 D C 0.329 176.826 176.300 0.329 0.000 1.121 166 D CA -0.701 53.424 54.000 0.208 0.000 0.853 166 D CB 0.483 41.202 40.800 -0.135 0.000 1.043 166 D HN 0.173 nan 8.370 nan 0.000 0.500 167 F N 2.068 122.140 119.950 0.203 0.000 2.710 167 F HA 0.034 4.559 4.527 -0.003 0.000 0.298 167 F C 1.466 177.331 175.800 0.108 0.000 1.137 167 F CA -0.387 57.683 58.000 0.118 0.000 1.444 167 F CB 0.082 39.114 39.000 0.053 0.000 1.111 167 F HN 0.335 nan 8.300 nan 0.000 0.580 168 N N 0.611 119.505 118.700 0.323 0.000 2.693 168 N HA -0.200 4.538 4.740 -0.003 0.000 0.249 168 N C -0.613 175.004 175.510 0.179 0.000 1.119 168 N CA 0.905 54.072 53.050 0.195 0.000 0.717 168 N CB -1.039 37.537 38.487 0.149 0.000 1.071 168 N HN 0.299 nan 8.380 nan 0.000 0.555 169 A N -0.261 122.733 122.820 0.290 0.000 2.408 169 A HA 0.520 4.839 4.320 -0.003 0.000 0.295 169 A C 0.094 177.912 177.584 0.390 0.000 1.040 169 A CA -0.750 51.452 52.037 0.275 0.000 0.707 169 A CB 1.536 20.666 19.000 0.216 0.000 1.235 169 A HN 0.067 nan 8.150 nan 0.000 0.418 170 E N 0.973 121.313 120.200 0.232 0.000 2.410 170 E HA 0.109 4.458 4.350 -0.003 0.000 0.255 170 E C 1.388 178.046 176.600 0.097 0.000 1.194 170 E CA 0.608 57.111 56.400 0.170 0.000 0.955 170 E CB 0.654 30.405 29.700 0.084 0.000 0.988 170 E HN 0.805 nan 8.360 nan 0.000 0.461 171 S N 0.290 115.960 115.700 -0.049 0.000 2.442 171 S HA -0.099 4.369 4.470 -0.003 0.000 0.236 171 S C 1.665 176.188 174.600 -0.127 0.000 1.007 171 S CA 0.955 58.971 58.200 -0.306 0.000 0.965 171 S CB -0.271 62.831 63.200 -0.163 0.000 0.773 171 S HN 0.628 nan 8.310 nan 0.000 0.504 172 G N 0.782 109.583 108.800 0.002 0.000 2.813 172 G HA2 0.133 4.092 3.960 -0.003 0.000 0.209 172 G HA3 0.133 4.092 3.960 -0.003 0.000 0.209 172 G C 0.378 175.327 174.900 0.081 0.000 1.150 172 G CA -0.396 44.726 45.100 0.037 0.000 0.785 172 G HN 0.536 nan 8.290 nan 0.000 0.535 173 E N 0.035 120.323 120.200 0.146 0.000 2.404 173 E HA 0.054 4.403 4.350 -0.003 0.000 0.261 173 E C 0.877 177.542 176.600 0.109 0.000 1.074 173 E CA -0.171 56.305 56.400 0.126 0.000 0.917 173 E CB 1.085 30.866 29.700 0.135 0.000 0.965 173 E HN 0.332 nan 8.360 nan 0.000 0.433 174 E N 1.667 121.904 120.200 0.062 0.000 2.118 174 E HA -0.205 4.144 4.350 -0.003 0.000 0.195 174 E C 1.759 178.371 176.600 0.020 0.000 0.992 174 E CA 0.904 57.333 56.400 0.048 0.000 0.804 174 E CB 0.083 29.814 29.700 0.052 0.000 0.741 174 E HN 0.403 nan 8.360 nan 0.000 0.458 175 V N 0.942 120.844 119.914 -0.020 0.000 2.392 175 V HA -0.272 3.846 4.120 -0.003 0.000 0.249 175 V C 1.954 177.958 176.094 -0.151 0.000 1.059 175 V CA 2.232 64.472 62.300 -0.099 0.000 1.051 175 V CB -0.505 31.231 31.823 -0.146 0.000 0.658 175 V HN 0.486 nan 8.190 nan 0.000 0.455 176 H N -0.791 118.259 119.070 -0.035 0.000 2.389 176 H HA -0.072 4.482 4.556 -0.003 0.000 0.299 176 H C 2.445 177.737 175.328 -0.061 0.000 1.081 176 H CA 1.689 57.680 56.048 -0.094 0.000 1.345 176 H CB -0.073 29.631 29.762 -0.098 0.000 1.393 176 H HN 0.483 nan 8.280 nan 0.000 0.520 177 Q N 0.504 120.357 119.800 0.087 0.000 2.124 177 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 177 Q C 2.590 178.607 176.000 0.029 0.000 0.977 177 Q CA 0.594 56.431 55.803 0.058 0.000 0.850 177 Q CB -0.586 28.183 28.738 0.051 0.000 0.901 177 Q HN 0.325 nan 8.270 nan 0.000 0.429 178 L N 0.036 121.262 121.223 0.005 0.000 2.027 178 L HA -0.102 4.236 4.340 -0.003 0.000 0.206 178 L C 2.192 179.060 176.870 -0.003 0.000 1.074 178 L CA 1.321 56.161 54.840 0.001 0.000 0.745 178 L CB -0.641 41.411 42.059 -0.012 0.000 0.898 178 L HN -0.069 nan 8.230 nan 0.000 0.433 179 V N -0.313 119.557 119.914 -0.072 0.000 2.407 179 V HA -0.311 3.808 4.120 -0.003 0.000 0.248 179 V C 2.468 178.554 176.094 -0.013 0.000 1.055 179 V CA 1.945 64.166 62.300 -0.131 0.000 1.049 179 V CB -0.715 30.811 31.823 -0.495 0.000 0.662 179 V HN 0.577 nan 8.190 nan 0.000 0.455 180 Q N -0.664 119.130 119.800 -0.011 0.000 2.488 180 Q HA -0.104 4.235 4.340 -0.003 0.000 0.211 180 Q C 2.087 178.140 176.000 0.087 0.000 0.967 180 Q CA 0.452 56.310 55.803 0.092 0.000 0.926 180 Q CB -0.024 28.786 28.738 0.119 0.000 0.992 180 Q HN 0.487 nan 8.270 nan 0.000 0.506 181 K N 0.744 121.182 120.400 0.064 0.000 2.147 181 K HA -0.115 4.204 4.320 -0.003 0.000 0.205 181 K C 1.233 177.844 176.600 0.019 0.000 1.049 181 K CA 1.296 57.608 56.287 0.042 0.000 0.936 181 K CB 0.139 32.661 32.500 0.037 0.000 0.722 181 K HN 0.198 nan 8.250 nan 0.000 0.446 182 K N -1.670 118.749 120.400 0.030 0.000 2.464 182 K HA 0.208 4.527 4.320 -0.003 0.000 0.206 182 K C 0.015 176.437 176.600 -0.296 0.000 1.186 182 K CA -0.093 56.106 56.287 -0.148 0.000 0.990 182 K CB 0.780 33.134 32.500 -0.242 0.000 1.003 182 K HN -0.106 nan 8.250 nan 0.000 0.562 183 F N 1.296 121.274 119.950 0.046 0.000 2.579 183 F HA 0.384 4.910 4.527 -0.002 0.000 0.324 183 F C -0.119 175.820 175.800 0.232 0.000 1.058 183 F CA -0.969 57.117 58.000 0.144 0.000 0.944 183 F CB 1.719 40.804 39.000 0.142 0.000 1.245 183 F HN -0.307 nan 8.300 nan 0.000 0.477 184 Q N 0.517 120.609 119.800 0.488 0.000 2.342 184 Q HA 0.220 4.558 4.340 -0.003 0.000 0.267 184 Q C -1.496 174.699 176.000 0.325 0.000 1.038 184 Q CA -1.117 54.906 55.803 0.366 0.000 0.832 184 Q CB 2.297 31.157 28.738 0.202 0.000 1.323 184 Q HN 0.414 nan 8.270 nan 0.000 0.448 185 D N 0.985 121.440 120.400 0.091 0.000 2.346 185 D HA -0.020 4.618 4.640 -0.003 0.000 0.260 185 D C 0.925 177.137 176.300 -0.146 0.000 1.252 185 D CA 0.213 54.012 54.000 -0.335 0.000 0.895 185 D CB 1.017 41.615 40.800 -0.338 0.000 1.097 185 D HN 0.613 nan 8.370 nan 0.000 0.489 186 S N 3.840 119.455 115.700 -0.141 0.000 2.400 186 S HA -0.286 4.182 4.470 -0.003 0.000 0.232 186 S C 1.593 176.155 174.600 -0.063 0.000 1.025 186 S CA 1.272 59.436 58.200 -0.061 0.000 0.993 186 S CB -0.381 62.782 63.200 -0.062 0.000 0.808 186 S HN 0.700 nan 8.310 nan 0.000 0.478 187 K N 1.045 121.369 120.400 -0.128 0.000 2.504 187 K HA 0.111 4.430 4.320 -0.003 0.000 0.195 187 K C 0.851 177.386 176.600 -0.107 0.000 1.036 187 K CA 0.965 57.173 56.287 -0.131 0.000 0.984 187 K CB -0.265 32.028 32.500 -0.346 0.000 0.788 187 K HN 0.224 nan 8.250 nan 0.000 0.488 188 N N 0.537 119.188 118.700 -0.082 0.000 2.236 188 N HA 0.124 4.863 4.740 -0.003 0.000 0.196 188 N C 0.954 176.460 175.510 -0.006 0.000 1.114 188 N CA 0.279 53.302 53.050 -0.045 0.000 0.859 188 N CB 0.448 38.910 38.487 -0.043 0.000 0.982 188 N HN 0.234 nan 8.380 nan 0.000 0.493 189 L N -0.741 120.485 121.223 0.005 0.000 2.513 189 L HA 0.388 4.726 4.340 -0.003 0.000 0.222 189 L C 0.879 177.767 176.870 0.031 0.000 1.096 189 L CA 0.085 54.940 54.840 0.025 0.000 0.857 189 L CB 0.170 42.251 42.059 0.038 0.000 1.026 189 L HN 0.017 nan 8.230 nan 0.000 0.469 190 A N -0.945 121.895 122.820 0.033 0.000 2.733 190 A HA 0.474 4.793 4.320 -0.003 0.000 0.299 190 A C -0.485 177.130 177.584 0.053 0.000 1.252 190 A CA -0.216 51.844 52.037 0.039 0.000 0.677 190 A CB 0.647 19.670 19.000 0.037 0.000 1.361 190 A HN -0.125 nan 8.150 nan 0.000 0.528 191 T N -0.397 114.189 114.554 0.054 0.000 2.851 191 T HA 0.435 4.783 4.350 -0.003 0.000 0.298 191 T C -0.513 174.251 174.700 0.106 0.000 0.977 191 T CA 0.287 62.430 62.100 0.072 0.000 1.126 191 T CB -0.308 68.590 68.868 0.050 0.000 0.916 191 T HN 0.727 nan 8.240 nan 0.000 0.529 192 H N 3.593 122.680 119.070 0.027 0.000 2.481 192 H HA 0.469 5.024 4.556 -0.003 0.000 0.333 192 H C -1.535 173.841 175.328 0.079 0.000 1.066 192 H CA -0.736 55.324 56.048 0.020 0.000 1.209 192 H CB 0.656 30.396 29.762 -0.037 0.000 1.445 192 H HN 0.677 nan 8.280 nan 0.000 0.488 193 Y N 5.023 124.975 120.300 -0.580 0.000 2.360 193 Y HA 0.503 5.051 4.550 -0.003 0.000 0.337 193 Y C 0.547 176.142 175.900 -0.507 0.000 1.039 193 Y CA 0.590 58.471 58.100 -0.365 0.000 1.109 193 Y CB 0.772 39.100 38.460 -0.221 0.000 1.201 193 Y HN 1.067 nan 8.280 nan 0.000 0.458 194 G N 5.671 113.981 108.800 -0.817 0.000 2.698 194 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.225 194 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.225 194 G C -2.985 171.550 174.900 -0.608 0.000 1.345 194 G CA -0.798 43.837 45.100 -0.774 0.000 0.871 194 G HN 0.647 nan 8.290 nan 0.000 0.540 195 P HA 0.270 nan 4.420 nan 0.000 0.272 195 P C 0.588 177.729 177.300 -0.265 0.000 1.223 195 P CA -0.180 62.398 63.100 -0.871 0.000 0.784 195 P CB 0.792 31.620 31.700 -1.453 0.000 0.923 196 R N 1.111 121.489 120.500 -0.203 0.000 2.153 196 R HA 0.085 4.423 4.340 -0.003 0.000 0.218 196 R C 1.471 177.607 176.300 -0.273 0.000 1.072 196 R CA 0.760 56.682 56.100 -0.296 0.000 0.990 196 R CB -0.331 29.806 30.300 -0.271 0.000 0.889 196 R HN 0.580 nan 8.270 nan 0.000 0.452 197 G N -0.583 108.091 108.800 -0.211 0.000 2.504 197 G HA2 0.223 4.181 3.960 -0.003 0.000 0.288 197 G HA3 0.223 4.181 3.960 -0.003 0.000 0.288 197 G C 0.535 175.355 174.900 -0.134 0.000 1.182 197 G CA -0.146 44.850 45.100 -0.174 0.000 0.894 197 G HN 0.207 nan 8.290 nan 0.000 0.521 198 T N -2.812 111.666 114.554 -0.128 0.000 3.009 198 T HA 0.232 4.581 4.350 -0.003 0.000 0.267 198 T C -0.031 174.479 174.700 -0.317 0.000 0.942 198 T CA -0.218 61.820 62.100 -0.104 0.000 0.883 198 T CB 0.024 68.872 68.868 -0.033 0.000 1.192 198 T HN 0.256 nan 8.240 nan 0.000 0.524 199 F N 3.917 123.590 119.950 -0.461 0.000 2.388 199 F HA 0.557 5.083 4.527 -0.003 0.000 0.358 199 F C 0.596 176.093 175.800 -0.505 0.000 1.122 199 F CA -1.100 56.533 58.000 -0.612 0.000 1.056 199 F CB 1.960 40.622 39.000 -0.564 0.000 1.155 199 F HN -0.054 nan 8.300 nan 0.000 0.461 200 Q N 2.340 121.389 119.800 -1.252 0.000 2.189 200 Q HA 0.207 4.545 4.340 -0.003 0.000 0.223 200 Q C 0.408 175.937 176.000 -0.785 0.000 0.828 200 Q CA 0.136 55.440 55.803 -0.831 0.000 0.967 200 Q CB -0.187 28.166 28.738 -0.641 0.000 1.139 200 Q HN 0.676 nan 8.270 nan 0.000 0.497 201 N N 0.609 118.432 118.700 -1.462 0.000 2.747 201 N HA -0.265 4.474 4.740 -0.003 0.000 0.249 201 N C -0.879 174.535 175.510 -0.159 0.000 1.107 201 N CA 0.838 53.416 53.050 -0.786 0.000 0.707 201 N CB -1.820 36.469 38.487 -0.329 0.000 1.054 201 N HN 0.541 nan 8.380 nan 0.000 0.555 202 F N -3.863 116.032 119.950 -0.092 0.000 3.006 202 F HA -0.308 4.217 4.527 -0.003 0.000 0.289 202 F C 0.113 175.996 175.800 0.139 0.000 0.772 202 F CA 1.092 59.186 58.000 0.157 0.000 1.162 202 F CB -1.902 37.220 39.000 0.204 0.000 1.382 202 F HN 0.154 nan 8.300 nan 0.000 0.406 203 T N 0.093 114.800 114.554 0.256 0.000 2.811 203 T HA 0.111 4.459 4.350 -0.003 0.000 0.309 203 T C 0.565 175.450 174.700 0.308 0.000 1.005 203 T CA -0.346 61.876 62.100 0.203 0.000 0.955 203 T CB 0.688 69.620 68.868 0.107 0.000 0.970 203 T HN 0.257 nan 8.240 nan 0.000 0.496 204 Y N 4.052 124.365 120.300 0.022 0.000 2.256 204 Y HA -0.177 4.372 4.550 -0.003 0.000 0.288 204 Y C 2.382 178.338 175.900 0.093 0.000 1.155 204 Y CA 1.823 59.808 58.100 -0.190 0.000 1.203 204 Y CB -0.152 38.077 38.460 -0.386 0.000 0.980 204 Y HN 0.619 nan 8.280 nan 0.000 0.530 205 T N -2.124 112.459 114.554 0.048 0.000 3.206 205 T HA 0.133 4.481 4.350 -0.003 0.000 0.253 205 T C 0.337 175.069 174.700 0.053 0.000 1.042 205 T CA -0.470 61.617 62.100 -0.022 0.000 0.931 205 T CB -0.359 68.513 68.868 0.007 0.000 1.029 205 T HN 0.034 nan 8.240 nan 0.000 0.564 206 K N 3.299 123.780 120.400 0.136 0.000 2.436 206 K HA 0.221 4.539 4.320 -0.003 0.000 0.282 206 K C -2.672 174.033 176.600 0.175 0.000 1.044 206 K CA -1.627 54.740 56.287 0.133 0.000 1.028 206 K CB -0.230 32.344 32.500 0.123 0.000 0.919 206 K HN 0.095 nan 8.250 nan 0.000 0.474 207 P HA -0.043 nan 4.420 nan 0.000 0.268 207 P C -0.067 177.396 177.300 0.272 0.000 1.204 207 P CA -0.277 62.898 63.100 0.124 0.000 0.768 207 P CB 0.371 32.109 31.700 0.064 0.000 0.842 208 W N 2.741 124.046 121.300 0.008 0.000 2.350 208 W HA -0.112 4.547 4.660 -0.003 0.000 0.289 208 W C 2.234 178.755 176.519 0.003 0.000 1.215 208 W CA 1.314 58.667 57.345 0.013 0.000 1.236 208 W CB -1.847 27.612 29.460 -0.003 0.000 1.130 208 W HN 0.393 nan 8.180 nan 0.000 0.541 209 A N -0.179 122.770 122.820 0.216 0.000 2.125 209 A HA -0.160 4.159 4.320 -0.003 0.000 0.219 209 A C 1.682 179.315 177.584 0.081 0.000 1.156 209 A CA 1.480 53.586 52.037 0.117 0.000 0.671 209 A CB -0.507 18.542 19.000 0.081 0.000 0.794 209 A HN 0.406 nan 8.150 nan 0.000 0.459 210 E N -0.692 119.563 120.200 0.092 0.000 2.474 210 E HA 0.225 4.573 4.350 -0.003 0.000 0.195 210 E C -0.416 176.212 176.600 0.048 0.000 1.039 210 E CA -0.451 55.987 56.400 0.064 0.000 0.881 210 E CB 0.118 29.855 29.700 0.061 0.000 0.970 210 E HN 0.551 nan 8.360 nan 0.000 0.486 211 L N 2.148 123.395 121.223 0.040 0.000 2.456 211 L HA 0.053 4.391 4.340 -0.003 0.000 0.272 211 L C 0.505 177.375 176.870 0.000 0.000 1.189 211 L CA 0.347 55.175 54.840 -0.019 0.000 0.846 211 L CB 0.353 42.370 42.059 -0.070 0.000 1.111 211 L HN 0.005 nan 8.230 nan 0.000 0.475 212 E N 2.033 122.256 120.200 0.039 0.000 2.283 212 E HA 0.087 4.435 4.350 -0.003 0.000 0.278 212 E C -0.459 176.129 176.600 -0.020 0.000 1.027 212 E CA -0.322 56.101 56.400 0.040 0.000 0.843 212 E CB 1.097 30.845 29.700 0.080 0.000 1.062 212 E HN 0.420 nan 8.360 nan 0.000 0.401 213 E N 4.665 124.839 120.200 -0.042 0.000 1.998 213 E HA 0.099 4.447 4.350 -0.003 0.000 0.257 213 E C 0.346 176.920 176.600 -0.044 0.000 1.038 213 E CA -0.019 56.301 56.400 -0.134 0.000 0.869 213 E CB -0.046 29.557 29.700 -0.163 0.000 1.135 213 E HN 0.614 nan 8.360 nan 0.000 0.430 214 I N -0.349 120.211 120.570 -0.017 0.000 4.403 214 I HA 0.352 4.521 4.170 -0.003 0.000 0.331 214 I C -0.168 176.129 176.117 0.299 0.000 1.327 214 I CA -0.461 60.973 61.300 0.223 0.000 1.175 214 I CB 0.580 38.662 38.000 0.137 0.000 1.165 214 I HN 0.047 nan 8.210 nan 0.000 0.413 215 D N 1.307 121.708 120.400 0.002 0.000 2.163 215 D HA 0.461 5.100 4.640 -0.003 0.000 0.248 215 D C -1.423 174.676 176.300 -0.336 0.000 1.035 215 D CA 0.130 54.161 54.000 0.052 0.000 0.872 215 D CB 2.072 42.905 40.800 0.056 0.000 1.183 215 D HN 0.073 nan 8.370 nan 0.000 0.445 216 Y N -0.004 120.267 120.300 -0.048 0.000 2.562 216 Y HA 0.446 4.994 4.550 -0.003 0.000 0.345 216 Y C -0.167 175.649 175.900 -0.141 0.000 1.045 216 Y CA -0.931 57.017 58.100 -0.254 0.000 1.028 216 Y CB 2.074 40.157 38.460 -0.627 0.000 1.297 216 Y HN 0.136 nan 8.280 nan 0.000 0.463 217 I N 3.187 123.699 120.570 -0.096 0.000 2.437 217 I HA 0.260 4.429 4.170 -0.003 0.000 0.279 217 I C -1.377 174.678 176.117 -0.102 0.000 1.028 217 I CA -0.568 60.699 61.300 -0.056 0.000 1.142 217 I CB 0.692 38.627 38.000 -0.108 0.000 1.266 217 I HN 0.487 nan 8.210 nan 0.000 0.461 218 Y N 5.451 125.782 120.300 0.051 0.000 2.334 218 Y HA 0.545 5.093 4.550 -0.003 0.000 0.328 218 Y C 0.261 176.300 175.900 0.232 0.000 1.130 218 Y CA -0.600 57.560 58.100 0.100 0.000 1.163 218 Y CB 1.840 40.287 38.460 -0.020 0.000 1.207 218 Y HN 0.298 nan 8.280 nan 0.000 0.471 219 V N 1.073 121.307 119.914 0.533 0.000 2.735 219 V HA 0.689 4.808 4.120 -0.003 0.000 0.310 219 V C -1.091 175.351 176.094 0.579 0.000 1.061 219 V CA -1.280 61.340 62.300 0.533 0.000 0.913 219 V CB 1.902 33.918 31.823 0.322 0.000 1.005 219 V HN 0.760 nan 8.190 nan 0.000 0.428 220 K N 2.751 123.475 120.400 0.540 0.000 2.578 220 K HA 0.628 4.947 4.320 -0.003 0.000 0.250 220 K C 0.352 177.042 176.600 0.149 0.000 0.955 220 K CA 0.098 56.468 56.287 0.139 0.000 0.825 220 K CB 1.339 33.630 32.500 -0.347 0.000 1.151 220 K HN 2.138 nan 8.250 nan 0.000 0.432 221 G N 3.634 112.440 108.800 0.011 0.000 2.149 221 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.235 221 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.235 221 G C -1.205 173.446 174.900 -0.415 0.000 1.018 221 G CA 0.103 45.082 45.100 -0.202 0.000 0.728 221 G HN 0.549 nan 8.290 nan 0.000 0.508 222 W N -0.566 120.750 121.300 0.027 0.000 2.915 222 W HA 0.641 5.300 4.660 -0.002 0.000 0.337 222 W C 0.140 176.666 176.519 0.013 0.000 1.102 222 W CA -1.068 56.285 57.345 0.013 0.000 1.224 222 W CB 1.337 30.804 29.460 0.013 0.000 1.416 222 W HN 0.223 nan 8.180 nan 0.000 0.503 223 Q N 2.092 122.040 119.800 0.247 0.000 2.279 223 Q HA 0.464 4.803 4.340 -0.003 0.000 0.256 223 Q C -1.031 175.064 176.000 0.160 0.000 0.937 223 Q CA -0.222 55.676 55.803 0.158 0.000 0.933 223 Q CB 1.141 29.940 28.738 0.102 0.000 1.189 223 Q HN 0.438 nan 8.270 nan 0.000 0.417 224 V N 5.018 124.999 119.914 0.112 0.000 2.407 224 V HA 0.059 4.178 4.120 -0.003 0.000 0.278 224 V C 0.236 176.359 176.094 0.049 0.000 1.037 224 V CA -0.253 62.088 62.300 0.069 0.000 0.900 224 V CB 1.449 33.303 31.823 0.053 0.000 0.983 224 V HN 0.907 nan 8.190 nan 0.000 0.459 225 Q N 2.075 121.896 119.800 0.035 0.000 2.373 225 Q HA 0.229 4.567 4.340 -0.003 0.000 0.210 225 Q C 0.447 176.459 176.000 0.020 0.000 0.913 225 Q CA 0.393 56.213 55.803 0.028 0.000 0.911 225 Q CB 0.550 29.302 28.738 0.024 0.000 1.040 225 Q HN 0.824 nan 8.270 nan 0.000 0.521 226 Q N -1.250 118.560 119.800 0.016 0.000 2.736 226 Q HA 0.374 4.713 4.340 -0.003 0.000 0.273 226 Q C -1.635 174.373 176.000 0.014 0.000 0.948 226 Q CA -0.287 55.526 55.803 0.015 0.000 0.854 226 Q CB 1.028 29.766 28.738 -0.000 0.000 1.569 226 Q HN 0.114 nan 8.270 nan 0.000 0.405 227 T N -0.247 114.326 114.554 0.031 0.000 2.883 227 T HA 1.037 5.385 4.350 -0.003 0.000 0.296 227 T C -0.972 173.669 174.700 -0.099 0.000 1.117 227 T CA -0.318 61.805 62.100 0.038 0.000 1.006 227 T CB 1.772 70.741 68.868 0.168 0.000 1.191 227 T HN 1.229 nan 8.240 nan 0.000 0.508 228 A N 0.752 123.482 122.820 -0.149 0.000 2.589 228 A HA 0.746 5.064 4.320 -0.003 0.000 0.296 228 A C -0.646 176.804 177.584 -0.223 0.000 1.062 228 A CA -0.884 50.950 52.037 -0.338 0.000 0.686 228 A CB 1.591 20.550 19.000 -0.069 0.000 1.282 228 A HN 0.816 nan 8.150 nan 0.000 0.404 229 S N 1.089 116.596 115.700 -0.323 0.000 2.437 229 S HA 0.595 5.063 4.470 -0.003 0.000 0.305 229 S C -0.488 173.878 174.600 -0.391 0.000 1.109 229 S CA -0.384 57.667 58.200 -0.249 0.000 1.099 229 S CB 0.482 63.553 63.200 -0.216 0.000 1.004 229 S HN 0.501 nan 8.310 nan 0.000 0.475 230 L N 3.364 124.389 121.223 -0.331 0.000 2.257 230 L HA 0.369 4.707 4.340 -0.003 0.000 0.290 230 L C 1.237 177.819 176.870 -0.481 0.000 1.044 230 L CA -0.491 54.161 54.840 -0.314 0.000 0.810 230 L CB 0.944 42.847 42.059 -0.260 0.000 1.193 230 L HN 0.756 nan 8.230 nan 0.000 0.425 231 T N -2.936 111.318 114.554 -0.500 0.000 3.244 231 T HA 0.111 4.459 4.350 -0.003 0.000 0.254 231 T C 0.266 175.008 174.700 0.069 0.000 1.024 231 T CA -0.744 61.006 62.100 -0.583 0.000 0.920 231 T CB -0.659 67.914 68.868 -0.491 0.000 1.042 231 T HN 0.405 nan 8.240 nan 0.000 0.572 232 D N 3.216 123.702 120.400 0.143 0.000 2.583 232 D HA 0.245 4.883 4.640 -0.003 0.000 0.232 232 D C 0.503 177.085 176.300 0.471 0.000 1.128 232 D CA 0.632 54.801 54.000 0.283 0.000 0.859 232 D CB 0.566 41.537 40.800 0.284 0.000 1.169 232 D HN 0.603 nan 8.370 nan 0.000 0.481 233 S N 0.945 116.888 115.700 0.405 0.000 2.671 233 S HA 0.701 5.169 4.470 -0.003 0.000 0.299 233 S C -0.722 174.008 174.600 0.217 0.000 1.116 233 S CA -1.080 57.362 58.200 0.404 0.000 0.912 233 S CB 1.697 65.100 63.200 0.340 0.000 1.130 233 S HN 0.341 nan 8.310 nan 0.000 0.501 234 I N 1.428 122.087 120.570 0.147 0.000 2.495 234 I HA 0.448 4.616 4.170 -0.003 0.000 0.277 234 I C -0.557 175.513 176.117 -0.079 0.000 1.045 234 I CA -0.049 61.301 61.300 0.084 0.000 1.135 234 I CB 0.454 38.581 38.000 0.212 0.000 1.241 234 I HN 0.873 nan 8.210 nan 0.000 0.469 235 D N 6.085 126.410 120.400 -0.126 0.000 2.740 235 D HA -0.180 4.458 4.640 -0.003 0.000 0.231 235 D C 1.125 177.177 176.300 -0.414 0.000 1.194 235 D CA 1.862 55.730 54.000 -0.219 0.000 0.673 235 D CB -0.932 39.773 40.800 -0.159 0.000 0.995 235 D HN 1.367 nan 8.370 nan 0.000 0.411 236 G N 0.160 108.549 108.800 -0.686 0.000 2.157 236 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.248 236 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.248 236 G C 0.441 174.676 174.900 -1.109 0.000 0.979 236 G CA 0.464 44.841 45.100 -1.206 0.000 0.650 236 G HN 0.686 nan 8.290 nan 0.000 0.529 237 R N -1.350 118.705 120.500 -0.742 0.000 2.867 237 R HA 0.725 5.063 4.340 -0.003 0.000 0.268 237 R C -1.025 175.204 176.300 -0.119 0.000 1.014 237 R CA -0.915 54.881 56.100 -0.506 0.000 0.946 237 R CB 1.028 30.863 30.300 -0.775 0.000 1.208 237 R HN 0.016 nan 8.270 nan 0.000 0.477 238 F N 0.957 121.179 119.950 0.453 0.000 2.422 238 F HA 0.368 4.893 4.527 -0.002 0.000 0.333 238 F C -1.413 174.861 175.800 0.790 0.000 1.095 238 F CA -2.548 55.803 58.000 0.585 0.000 1.038 238 F CB 1.123 40.440 39.000 0.528 0.000 1.156 238 F HN 0.323 nan 8.300 nan 0.000 0.483 239 P HA -0.057 nan 4.420 nan 0.000 0.221 239 P C 0.094 177.728 177.300 0.557 0.000 1.150 239 P CA 1.036 64.493 63.100 0.594 0.000 0.800 239 P CB 0.405 32.388 31.700 0.472 0.000 0.787 240 S N -1.131 114.930 115.700 0.603 0.000 2.704 240 S HA 0.294 4.763 4.470 -0.003 0.000 0.296 240 S C -0.105 174.441 174.600 -0.090 0.000 1.138 240 S CA -0.618 57.775 58.200 0.321 0.000 0.875 240 S CB 0.738 64.022 63.200 0.140 0.000 1.151 240 S HN -0.093 nan 8.310 nan 0.000 0.500 241 D N 0.027 119.980 120.400 -0.744 0.000 2.349 241 D HA 0.063 4.702 4.640 -0.003 0.000 0.224 241 D C 0.244 176.205 176.300 -0.565 0.000 1.029 241 D CA 0.587 54.026 54.000 -0.934 0.000 0.879 241 D CB -0.380 39.744 40.800 -1.127 0.000 0.906 241 D HN 0.538 nan 8.370 nan 0.000 0.528 242 H N -0.595 118.312 119.070 -0.272 0.000 2.573 242 H HA 0.289 4.843 4.556 -0.003 0.000 0.351 242 H C -0.401 174.849 175.328 -0.130 0.000 1.163 242 H CA -0.911 55.024 56.048 -0.188 0.000 1.205 242 H CB 1.180 30.972 29.762 0.049 0.000 1.605 242 H HN -0.138 nan 8.280 nan 0.000 0.525 243 F N 1.630 121.575 119.950 -0.008 0.000 2.389 243 F HA 0.211 4.736 4.527 -0.003 0.000 0.337 243 F C -1.784 173.965 175.800 -0.086 0.000 1.112 243 F CA -2.792 55.138 58.000 -0.117 0.000 1.192 243 F CB -0.083 38.753 39.000 -0.273 0.000 1.185 243 F HN 0.294 nan 8.300 nan 0.000 0.552 244 P HA 0.126 nan 4.420 nan 0.000 0.269 244 P C -0.929 176.260 177.300 -0.185 0.000 1.209 244 P CA -0.136 62.744 63.100 -0.367 0.000 0.776 244 P CB 0.649 31.943 31.700 -0.676 0.000 0.876 245 L N 2.570 123.675 121.223 -0.197 0.000 2.333 245 L HA 0.494 4.833 4.340 -0.003 0.000 0.280 245 L C -0.220 176.493 176.870 -0.261 0.000 1.004 245 L CA -0.484 54.253 54.840 -0.170 0.000 0.820 245 L CB 1.156 43.135 42.059 -0.133 0.000 1.247 245 L HN 0.478 nan 8.230 nan 0.000 0.416 246 E N 4.369 124.448 120.200 -0.202 0.000 2.336 246 E HA 0.941 5.289 4.350 -0.003 0.000 0.267 246 E C -1.637 174.884 176.600 -0.132 0.000 0.906 246 E CA -1.203 55.057 56.400 -0.234 0.000 0.781 246 E CB 2.090 31.726 29.700 -0.107 0.000 1.261 246 E HN 0.752 nan 8.360 nan 0.000 0.436 247 A N 1.257 123.994 122.820 -0.139 0.000 2.539 247 A HA 0.496 4.814 4.320 -0.003 0.000 0.296 247 A C -1.362 176.178 177.584 -0.074 0.000 1.073 247 A CA -0.758 51.222 52.037 -0.094 0.000 0.700 247 A CB 1.891 20.813 19.000 -0.129 0.000 1.296 247 A HN 0.720 nan 8.150 nan 0.000 0.405 248 E N 0.820 120.995 120.200 -0.042 0.000 2.133 248 E HA 0.561 4.910 4.350 -0.003 0.000 0.274 248 E C -0.850 175.726 176.600 -0.039 0.000 0.930 248 E CA -0.572 55.811 56.400 -0.029 0.000 0.770 248 E CB 1.324 31.025 29.700 0.003 0.000 1.104 248 E HN 0.820 nan 8.360 nan 0.000 0.403 249 V N 0.541 120.414 119.914 -0.069 0.000 3.001 249 V HA 0.999 5.117 4.120 -0.003 0.000 0.314 249 V C -0.856 175.303 176.094 0.109 0.000 1.099 249 V CA -0.808 61.479 62.300 -0.021 0.000 0.989 249 V CB 1.602 33.273 31.823 -0.253 0.000 1.040 249 V HN 0.705 nan 8.190 nan 0.000 0.434 250 A N 1.304 124.285 122.820 0.267 0.000 2.422 250 A HA 0.918 5.236 4.320 -0.003 0.000 0.302 250 A C 0.167 177.933 177.584 0.303 0.000 1.041 250 A CA -0.168 52.023 52.037 0.257 0.000 0.708 250 A CB 1.277 20.354 19.000 0.128 0.000 1.257 250 A HN 2.040 nan 8.150 nan 0.000 0.414 251 G N 0.780 109.667 108.800 0.144 0.000 2.614 251 G HA2 0.457 4.415 3.960 -0.003 0.000 0.239 251 G HA3 0.457 4.415 3.960 -0.003 0.000 0.239 251 G C -0.044 174.775 174.900 -0.135 0.000 1.240 251 G CA -0.234 44.729 45.100 -0.229 0.000 0.842 251 G HN 0.786 nan 8.290 nan 0.000 0.584 252 E N 0.000 120.073 120.200 -0.212 0.000 2.725 252 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 252 E CA 0.000 56.331 56.400 -0.116 0.000 0.976 252 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440