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 2qht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFLVEDLGL VPYGEAWAYQ KRVHREVVAG NRPPTLLLLE HPRVITLGRK DATA SEQUENCE ATGENLLFPE SWYRENGFEL YWVERGGDVT YHGPGQLVGY PIFPVGREVR DATA SEQUENCE RFLRQIEEAI VRVAAGYGIS AYPTPGYAGV WVGEDKLCAI GVAVKEGVSF DATA SEQUENCE HGFALNVNTD LNDFTVIVPC GLKGKGVTSL EKLLGRKVPM EEAKARVVAA DATA SEQUENCE FAEVFGLRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 1.143 121.378 120.200 0.059 0.000 2.369 2 E HA 0.728 5.091 4.350 0.021 0.000 0.270 2 E C -1.430 175.253 176.600 0.138 0.000 0.909 2 E CA -0.870 55.583 56.400 0.088 0.000 0.775 2 E CB 2.917 32.625 29.700 0.014 0.000 1.270 2 E HN 0.183 nan 8.360 nan 0.000 0.445 3 F N -0.248 119.656 119.950 -0.076 0.000 2.576 3 F HA 0.626 5.164 4.527 0.018 0.000 0.313 3 F C -1.481 174.301 175.800 -0.031 0.000 1.078 3 F CA -1.528 56.406 58.000 -0.111 0.000 0.921 3 F CB 0.945 39.835 39.000 -0.184 0.000 1.232 3 F HN 0.287 nan 8.300 nan 0.000 0.459 4 L N 4.087 125.283 121.223 -0.045 0.000 2.289 4 L HA 0.688 5.041 4.340 0.021 0.000 0.285 4 L C -1.121 175.706 176.870 -0.070 0.000 1.049 4 L CA -0.541 54.231 54.840 -0.112 0.000 0.804 4 L CB 1.537 43.578 42.059 -0.029 0.000 1.195 4 L HN 0.629 nan 8.230 nan 0.000 0.428 5 V N 4.881 124.702 119.914 -0.155 0.000 2.398 5 V HA 0.461 4.593 4.120 0.021 0.000 0.286 5 V C -0.262 175.815 176.094 -0.028 0.000 1.026 5 V CA -0.635 61.625 62.300 -0.067 0.000 0.868 5 V CB 1.332 33.085 31.823 -0.116 0.000 0.982 5 V HN 0.766 nan 8.190 nan 0.000 0.443 6 E N 2.654 122.861 120.200 0.012 0.000 2.191 6 E HA 0.289 4.652 4.350 0.021 0.000 0.263 6 E C -1.306 175.287 176.600 -0.011 0.000 0.881 6 E CA -0.651 55.757 56.400 0.014 0.000 0.757 6 E CB 2.127 31.873 29.700 0.076 0.000 1.147 6 E HN 0.651 nan 8.360 nan 0.000 0.414 7 D N 4.196 124.577 120.400 -0.032 0.000 2.380 7 D HA 0.118 4.771 4.640 0.021 0.000 0.230 7 D C 0.437 176.697 176.300 -0.067 0.000 1.154 7 D CA -0.225 53.744 54.000 -0.051 0.000 0.859 7 D CB 0.750 41.525 40.800 -0.042 0.000 1.045 7 D HN 0.438 nan 8.370 nan 0.000 0.495 8 L N 3.063 124.233 121.223 -0.089 0.000 2.558 8 L HA 0.273 4.626 4.340 0.021 0.000 0.225 8 L C 1.733 178.541 176.870 -0.103 0.000 1.128 8 L CA 0.129 54.900 54.840 -0.114 0.000 0.868 8 L CB -0.785 41.193 42.059 -0.136 0.000 1.006 8 L HN 0.635 nan 8.230 nan 0.000 0.454 9 G N 1.267 110.010 108.800 -0.095 0.000 2.564 9 G HA2 -0.359 3.614 3.960 0.021 0.000 0.273 9 G HA3 -0.359 3.614 3.960 0.021 0.000 0.273 9 G C -0.465 174.379 174.900 -0.092 0.000 1.242 9 G CA 0.039 45.090 45.100 -0.082 0.000 0.951 9 G HN 0.105 nan 8.290 nan 0.000 0.564 10 L N 0.990 122.176 121.223 -0.061 0.000 2.315 10 L HA 0.604 4.957 4.340 0.021 0.000 0.283 10 L C 0.550 177.412 176.870 -0.014 0.000 1.089 10 L CA -0.007 54.809 54.840 -0.041 0.000 0.833 10 L CB 0.901 42.950 42.059 -0.017 0.000 1.170 10 L HN 1.347 nan 8.230 nan 0.000 0.442 11 V N 3.637 123.563 119.914 0.020 0.000 2.760 11 V HA 0.695 4.827 4.120 0.021 0.000 0.309 11 V C -2.625 173.595 176.094 0.210 0.000 1.077 11 V CA -2.299 60.045 62.300 0.073 0.000 0.910 11 V CB 1.471 33.312 31.823 0.029 0.000 1.008 11 V HN 0.602 nan 8.190 nan 0.000 0.424 12 P HA 0.114 nan 4.420 nan 0.000 0.266 12 P C 0.101 177.506 177.300 0.176 0.000 1.195 12 P CA 0.249 63.459 63.100 0.183 0.000 0.768 12 P CB 0.330 32.108 31.700 0.129 0.000 0.838 13 Y N 3.296 123.592 120.300 -0.007 0.000 2.114 13 Y HA -0.242 4.320 4.550 0.020 0.000 0.282 13 Y C 2.343 178.148 175.900 -0.159 0.000 1.165 13 Y CA 2.663 60.602 58.100 -0.268 0.000 1.148 13 Y CB -0.868 37.411 38.460 -0.301 0.000 0.972 13 Y HN 0.483 nan 8.280 nan 0.000 0.504 14 G N -0.122 108.632 108.800 -0.077 0.000 2.421 14 G HA2 -0.294 3.679 3.960 0.021 0.000 0.216 14 G HA3 -0.294 3.679 3.960 0.021 0.000 0.216 14 G C 1.453 176.363 174.900 0.018 0.000 1.171 14 G CA 1.033 46.042 45.100 -0.151 0.000 0.775 14 G HN 0.640 nan 8.290 nan 0.000 0.543 15 E N 0.726 120.955 120.200 0.048 0.000 2.106 15 E HA 0.094 4.457 4.350 0.021 0.000 0.192 15 E C 2.596 179.239 176.600 0.072 0.000 0.984 15 E CA 0.907 57.349 56.400 0.071 0.000 0.806 15 E CB -0.385 29.347 29.700 0.053 0.000 0.750 15 E HN 0.340 nan 8.360 nan 0.000 0.458 16 A N 1.310 124.161 122.820 0.053 0.000 1.933 16 A HA -0.158 4.175 4.320 0.021 0.000 0.218 16 A C 1.879 179.476 177.584 0.022 0.000 1.175 16 A CA 1.253 53.348 52.037 0.096 0.000 0.628 16 A CB -1.155 17.981 19.000 0.227 0.000 0.814 16 A HN 0.626 nan 8.150 nan 0.000 0.444 17 W N 0.678 121.776 121.300 -0.337 0.000 2.355 17 W HA -0.107 4.565 4.660 0.020 0.000 0.309 17 W C 2.396 178.774 176.519 -0.234 0.000 1.206 17 W CA 2.172 59.278 57.345 -0.397 0.000 1.284 17 W CB -0.194 28.981 29.460 -0.474 0.000 1.145 17 W HN 0.335 nan 8.180 nan 0.000 0.502 18 A N -0.626 122.220 122.820 0.043 0.000 1.940 18 A HA -0.273 4.059 4.320 0.021 0.000 0.219 18 A C 1.854 179.321 177.584 -0.195 0.000 1.176 18 A CA 1.795 53.761 52.037 -0.119 0.000 0.631 18 A CB -1.560 17.496 19.000 0.093 0.000 0.814 18 A HN 0.574 nan 8.150 nan 0.000 0.446 19 Y N 0.494 120.676 120.300 -0.197 0.000 2.163 19 Y HA -0.218 4.344 4.550 0.020 0.000 0.288 19 Y C 2.578 178.332 175.900 -0.243 0.000 1.136 19 Y CA 2.066 60.063 58.100 -0.170 0.000 1.147 19 Y CB -0.496 37.910 38.460 -0.090 0.000 0.987 19 Y HN 0.443 nan 8.280 nan 0.000 0.509 20 Q N -0.090 119.513 119.800 -0.329 0.000 2.096 20 Q HA -0.248 4.105 4.340 0.021 0.000 0.208 20 Q C 2.099 177.740 176.000 -0.599 0.000 0.993 20 Q CA 1.872 57.390 55.803 -0.475 0.000 0.862 20 Q CB -0.149 28.213 28.738 -0.628 0.000 0.915 20 Q HN 0.364 nan 8.270 nan 0.000 0.416 21 K N 0.573 120.508 120.400 -0.776 0.000 2.097 21 K HA -0.090 4.243 4.320 0.021 0.000 0.205 21 K C 2.011 178.327 176.600 -0.473 0.000 1.050 21 K CA 1.016 56.835 56.287 -0.781 0.000 0.938 21 K CB -0.200 31.725 32.500 -0.959 0.000 0.718 21 K HN 0.211 nan 8.250 nan 0.000 0.442 22 R N 0.491 120.736 120.500 -0.424 0.000 2.075 22 R HA -0.033 4.320 4.340 0.021 0.000 0.232 22 R C 2.401 178.498 176.300 -0.338 0.000 1.126 22 R CA 0.820 56.725 56.100 -0.324 0.000 0.963 22 R CB -0.428 29.707 30.300 -0.276 0.000 0.858 22 R HN -0.085 nan 8.270 nan 0.000 0.435 23 V N 0.680 120.314 119.914 -0.467 0.000 2.343 23 V HA -0.290 3.842 4.120 0.021 0.000 0.247 23 V C 2.404 178.364 176.094 -0.224 0.000 1.051 23 V CA 1.903 63.977 62.300 -0.378 0.000 1.036 23 V CB -0.774 30.781 31.823 -0.447 0.000 0.654 23 V HN 0.459 nan 8.190 nan 0.000 0.451 24 H N 0.889 119.762 119.070 -0.329 0.000 2.319 24 H HA -0.179 4.389 4.556 0.021 0.000 0.299 24 H C 2.603 177.796 175.328 -0.225 0.000 1.092 24 H CA 2.291 58.174 56.048 -0.275 0.000 1.302 24 H CB 0.078 29.580 29.762 -0.433 0.000 1.373 24 H HN 0.327 nan 8.280 nan 0.000 0.497 25 R N 0.322 120.743 120.500 -0.131 0.000 2.091 25 R HA -0.126 4.227 4.340 0.021 0.000 0.238 25 R C 2.584 178.789 176.300 -0.159 0.000 1.136 25 R CA 1.786 57.806 56.100 -0.132 0.000 0.959 25 R CB -0.080 30.149 30.300 -0.118 0.000 0.856 25 R HN 0.563 nan 8.270 nan 0.000 0.437 26 E N -0.089 120.016 120.200 -0.160 0.000 2.106 26 E HA -0.144 4.218 4.350 0.021 0.000 0.192 26 E C 2.013 178.532 176.600 -0.137 0.000 0.984 26 E CA 1.298 57.619 56.400 -0.133 0.000 0.806 26 E CB 0.065 29.691 29.700 -0.123 0.000 0.750 26 E HN 0.121 nan 8.360 nan 0.000 0.458 27 V N 0.944 120.755 119.914 -0.171 0.000 2.358 27 V HA -0.208 3.925 4.120 0.021 0.000 0.246 27 V C 2.354 178.337 176.094 -0.184 0.000 1.047 27 V CA 1.137 63.340 62.300 -0.162 0.000 1.035 27 V CB -0.303 31.426 31.823 -0.157 0.000 0.658 27 V HN 0.123 nan 8.190 nan 0.000 0.452 28 V N 0.567 120.323 119.914 -0.264 0.000 2.332 28 V HA -0.282 3.851 4.120 0.021 0.000 0.248 28 V C 2.587 178.604 176.094 -0.129 0.000 1.055 28 V CA 2.161 64.329 62.300 -0.220 0.000 1.038 28 V CB -1.024 30.648 31.823 -0.251 0.000 0.651 28 V HN 0.578 nan 8.190 nan 0.000 0.450 29 A N -0.763 121.987 122.820 -0.116 0.000 2.206 29 A HA 0.319 4.652 4.320 0.021 0.000 0.211 29 A C 1.986 179.528 177.584 -0.070 0.000 1.158 29 A CA 1.096 53.084 52.037 -0.081 0.000 0.761 29 A CB -0.631 18.324 19.000 -0.075 0.000 0.801 29 A HN 1.316 nan 8.150 nan 0.000 0.473 30 G N -0.621 108.132 108.800 -0.078 0.000 2.147 30 G HA2 -0.245 3.727 3.960 0.021 0.000 0.244 30 G HA3 -0.245 3.727 3.960 0.021 0.000 0.244 30 G C 0.278 175.144 174.900 -0.057 0.000 1.005 30 G CA 0.416 45.478 45.100 -0.064 0.000 0.713 30 G HN 0.475 nan 8.290 nan 0.000 0.515 31 N N -0.271 118.391 118.700 -0.064 0.000 2.214 31 N HA 0.192 4.944 4.740 0.021 0.000 0.214 31 N C 0.540 176.017 175.510 -0.055 0.000 1.132 31 N CA 0.376 53.394 53.050 -0.055 0.000 0.856 31 N CB 0.613 39.067 38.487 -0.054 0.000 1.020 31 N HN 0.785 nan 8.380 nan 0.000 0.509 32 R N 0.756 121.219 120.500 -0.061 0.000 2.594 32 R HA 0.343 4.696 4.340 0.021 0.000 0.265 32 R C -3.019 173.249 176.300 -0.054 0.000 1.070 32 R CA -1.109 54.958 56.100 -0.055 0.000 0.909 32 R CB 1.765 32.024 30.300 -0.067 0.000 1.243 32 R HN -0.171 nan 8.270 nan 0.000 0.455 33 P HA 0.251 nan 4.420 nan 0.000 0.273 33 P C -2.654 174.617 177.300 -0.048 0.000 1.250 33 P CA -1.470 61.601 63.100 -0.048 0.000 0.793 33 P CB -0.129 31.550 31.700 -0.035 0.000 1.011 34 P HA 0.039 nan 4.420 nan 0.000 0.262 34 P C -0.547 176.783 177.300 0.050 0.000 1.182 34 P CA 0.884 63.882 63.100 -0.170 0.000 0.761 34 P CB -0.066 31.225 31.700 -0.681 0.000 0.795 35 T N 4.067 118.796 114.554 0.293 0.000 2.824 35 T HA 0.433 4.796 4.350 0.021 0.000 0.282 35 T C -0.670 174.285 174.700 0.424 0.000 0.993 35 T CA -0.400 61.877 62.100 0.295 0.000 0.967 35 T CB 0.733 69.679 68.868 0.129 0.000 0.960 35 T HN 0.121 nan 8.240 nan 0.000 0.441 36 L N 5.164 126.614 121.223 0.378 0.000 2.277 36 L HA 0.547 4.899 4.340 0.021 0.000 0.284 36 L C -0.997 175.913 176.870 0.067 0.000 1.028 36 L CA -0.464 54.478 54.840 0.170 0.000 0.835 36 L CB 0.138 42.294 42.059 0.161 0.000 1.215 36 L HN 0.578 nan 8.230 nan 0.000 0.425 37 L N 6.221 127.463 121.223 0.032 0.000 2.305 37 L HA 0.428 4.781 4.340 0.021 0.000 0.281 37 L C -0.514 176.268 176.870 -0.146 0.000 1.085 37 L CA -0.303 54.543 54.840 0.010 0.000 0.813 37 L CB 0.877 43.009 42.059 0.122 0.000 1.157 37 L HN 0.519 nan 8.230 nan 0.000 0.436 38 L N 5.749 126.888 121.223 -0.139 0.000 2.365 38 L HA 0.741 5.094 4.340 0.021 0.000 0.273 38 L C -0.414 176.327 176.870 -0.216 0.000 1.000 38 L CA -0.617 54.099 54.840 -0.205 0.000 0.819 38 L CB 1.887 43.883 42.059 -0.105 0.000 1.284 38 L HN 0.580 nan 8.230 nan 0.000 0.418 39 L N 0.134 121.172 121.223 -0.308 0.000 3.041 39 L HA 0.663 5.016 4.340 0.021 0.000 0.278 39 L C -1.550 175.104 176.870 -0.360 0.000 1.051 39 L CA -0.984 53.670 54.840 -0.310 0.000 0.957 39 L CB 2.142 43.986 42.059 -0.358 0.000 1.538 39 L HN 0.417 nan 8.230 nan 0.000 0.393 40 E N -0.619 119.388 120.200 -0.322 0.000 2.343 40 E HA 0.586 4.949 4.350 0.021 0.000 0.270 40 E C -1.573 174.847 176.600 -0.301 0.000 0.895 40 E CA -0.961 55.264 56.400 -0.291 0.000 0.767 40 E CB 1.960 31.583 29.700 -0.127 0.000 1.248 40 E HN 0.495 nan 8.360 nan 0.000 0.440 41 H N 0.524 119.575 119.070 -0.033 0.000 2.569 41 H HA 0.361 4.931 4.556 0.022 0.000 0.357 41 H C -2.335 173.010 175.328 0.029 0.000 1.153 41 H CA -2.369 53.703 56.048 0.041 0.000 1.193 41 H CB 1.330 31.178 29.762 0.143 0.000 1.602 41 H HN 0.212 nan 8.280 nan 0.000 0.523 42 P HA 0.038 nan 4.420 nan 0.000 0.269 42 P C -0.116 177.243 177.300 0.099 0.000 1.217 42 P CA -0.179 62.984 63.100 0.105 0.000 0.783 42 P CB 0.673 32.430 31.700 0.095 0.000 0.898 43 R N 0.459 120.980 120.500 0.036 0.000 2.485 43 R HA 0.220 4.573 4.340 0.021 0.000 0.304 43 R C -0.111 176.286 176.300 0.162 0.000 0.934 43 R CA 0.549 56.683 56.100 0.057 0.000 1.102 43 R CB -0.572 29.645 30.300 -0.138 0.000 0.906 43 R HN 0.264 nan 8.270 nan 0.000 0.407 44 V N 5.532 125.559 119.914 0.188 0.000 3.048 44 V HA 0.486 4.619 4.120 0.021 0.000 0.303 44 V C -1.116 175.002 176.094 0.040 0.000 1.214 44 V CA -0.803 61.579 62.300 0.137 0.000 0.984 44 V CB 2.229 34.079 31.823 0.045 0.000 1.054 44 V HN 0.603 nan 8.190 nan 0.000 0.430 45 I N 5.046 125.572 120.570 -0.073 0.000 2.433 45 I HA 0.587 4.769 4.170 0.021 0.000 0.292 45 I C -0.005 175.895 176.117 -0.362 0.000 1.001 45 I CA -0.360 60.790 61.300 -0.251 0.000 1.119 45 I CB 2.312 40.079 38.000 -0.388 0.000 1.289 45 I HN 0.809 nan 8.210 nan 0.000 0.438 46 T N 4.436 118.756 114.554 -0.391 0.000 2.885 46 T HA 0.771 5.133 4.350 0.021 0.000 0.285 46 T C -0.738 173.702 174.700 -0.433 0.000 1.019 46 T CA -0.785 61.078 62.100 -0.395 0.000 1.010 46 T CB 1.662 70.342 68.868 -0.314 0.000 1.022 46 T HN 0.329 nan 8.240 nan 0.000 0.466 47 L N 2.663 123.557 121.223 -0.549 0.000 2.372 47 L HA 0.665 5.018 4.340 0.021 0.000 0.273 47 L C 0.908 177.567 176.870 -0.352 0.000 0.989 47 L CA -0.642 53.789 54.840 -0.680 0.000 0.841 47 L CB 1.569 42.678 42.059 -1.584 0.000 1.225 47 L HN 1.048 nan 8.230 nan 0.000 0.414 48 G N 1.558 110.245 108.800 -0.189 0.000 2.543 48 G HA2 0.289 4.261 3.960 0.021 0.000 0.267 48 G HA3 0.289 4.261 3.960 0.021 0.000 0.267 48 G C 0.750 175.671 174.900 0.035 0.000 1.406 48 G CA -0.474 44.589 45.100 -0.062 0.000 1.048 48 G HN 0.621 nan 8.290 nan 0.000 0.548 49 R N -0.493 120.033 120.500 0.043 0.000 2.105 49 R HA -0.072 4.281 4.340 0.021 0.000 0.239 49 R C 1.831 178.181 176.300 0.083 0.000 1.135 49 R CA 1.377 57.523 56.100 0.077 0.000 0.967 49 R CB -0.140 30.195 30.300 0.057 0.000 0.861 49 R HN 0.332 nan 8.270 nan 0.000 0.442 50 K N -0.006 120.426 120.400 0.054 0.000 2.410 50 K HA 0.223 4.556 4.320 0.021 0.000 0.200 50 K C -0.061 176.570 176.600 0.053 0.000 1.023 50 K CA -0.266 56.052 56.287 0.052 0.000 1.149 50 K CB 1.161 33.681 32.500 0.034 0.000 0.859 50 K HN 0.066 nan 8.250 nan 0.000 0.514 51 A N 1.596 124.453 122.820 0.062 0.000 2.316 51 A HA 0.390 4.722 4.320 0.021 0.000 0.284 51 A C 0.429 178.129 177.584 0.194 0.000 1.115 51 A CA -0.226 51.825 52.037 0.024 0.000 0.812 51 A CB 0.491 19.379 19.000 -0.187 0.000 1.064 51 A HN 0.240 nan 8.150 nan 0.000 0.489 52 T N -1.836 112.804 114.554 0.143 0.000 2.716 52 T HA 0.580 4.942 4.350 0.021 0.000 0.286 52 T C 1.125 175.944 174.700 0.199 0.000 1.052 52 T CA 0.137 62.384 62.100 0.244 0.000 1.024 52 T CB 0.994 69.936 68.868 0.124 0.000 1.349 52 T HN 1.046 nan 8.240 nan 0.000 0.525 53 G N -0.375 108.539 108.800 0.191 0.000 2.471 53 G HA2 -0.034 3.939 3.960 0.021 0.000 0.219 53 G HA3 -0.034 3.939 3.960 0.021 0.000 0.219 53 G C 0.977 175.906 174.900 0.048 0.000 1.125 53 G CA 0.600 45.779 45.100 0.132 0.000 0.775 53 G HN 0.859 nan 8.290 nan 0.000 0.548 54 E N 0.745 120.962 120.200 0.029 0.000 2.338 54 E HA -0.042 4.321 4.350 0.021 0.000 0.197 54 E C 1.823 178.401 176.600 -0.038 0.000 1.007 54 E CA 0.372 56.767 56.400 -0.007 0.000 0.849 54 E CB 0.041 29.738 29.700 -0.005 0.000 0.774 54 E HN 0.312 nan 8.360 nan 0.000 0.506 55 N N 0.275 118.946 118.700 -0.049 0.000 2.515 55 N HA -0.001 4.752 4.740 0.021 0.000 0.185 55 N C -0.135 175.297 175.510 -0.130 0.000 1.109 55 N CA 0.567 53.561 53.050 -0.094 0.000 0.903 55 N CB 0.398 38.810 38.487 -0.125 0.000 0.969 55 N HN 0.166 nan 8.380 nan 0.000 0.450 56 L N 1.251 122.410 121.223 -0.106 0.000 2.287 56 L HA 0.280 4.633 4.340 0.021 0.000 0.287 56 L C 1.482 178.336 176.870 -0.026 0.000 1.022 56 L CA -0.297 54.493 54.840 -0.083 0.000 0.814 56 L CB 2.312 44.314 42.059 -0.096 0.000 1.217 56 L HN -0.068 nan 8.230 nan 0.000 0.420 57 L N 3.260 124.432 121.223 -0.086 0.000 2.056 57 L HA 0.032 4.385 4.340 0.021 0.000 0.207 57 L C 0.357 176.959 176.870 -0.446 0.000 1.078 57 L CA 1.487 56.117 54.840 -0.351 0.000 0.749 57 L CB 0.189 41.889 42.059 -0.599 0.000 0.901 57 L HN 0.313 nan 8.230 nan 0.000 0.433 58 F N -0.523 119.349 119.950 -0.130 0.000 2.411 58 F HA 0.411 4.951 4.527 0.021 0.000 0.324 58 F C -1.808 174.052 175.800 0.100 0.000 1.086 58 F CA -2.543 55.320 58.000 -0.229 0.000 1.028 58 F CB -0.039 38.463 39.000 -0.830 0.000 1.284 58 F HN -0.183 nan 8.300 nan 0.000 0.501 59 P HA 0.049 nan 4.420 nan 0.000 0.269 59 P C 0.173 177.734 177.300 0.434 0.000 1.215 59 P CA 0.061 63.337 63.100 0.294 0.000 0.780 59 P CB 0.549 32.373 31.700 0.208 0.000 0.898 60 E N 0.709 121.116 120.200 0.345 0.000 2.114 60 E HA -0.230 4.133 4.350 0.021 0.000 0.199 60 E C 1.809 178.624 176.600 0.359 0.000 1.008 60 E CA 2.072 58.683 56.400 0.351 0.000 0.810 60 E CB -0.343 29.475 29.700 0.197 0.000 0.739 60 E HN 0.566 nan 8.360 nan 0.000 0.456 61 S N 0.228 116.075 115.700 0.245 0.000 2.399 61 S HA -0.207 4.276 4.470 0.021 0.000 0.231 61 S C 1.669 176.356 174.600 0.145 0.000 1.022 61 S CA 0.850 59.145 58.200 0.158 0.000 0.983 61 S CB -0.704 62.558 63.200 0.105 0.000 0.803 61 S HN 0.516 nan 8.310 nan 0.000 0.480 62 W N 1.697 122.995 121.300 -0.003 0.000 2.338 62 W HA -0.148 4.524 4.660 0.020 0.000 0.304 62 W C 1.741 178.161 176.519 -0.164 0.000 1.212 62 W CA 1.498 58.736 57.345 -0.177 0.000 1.264 62 W CB -0.512 28.725 29.460 -0.373 0.000 1.142 62 W HN 0.305 nan 8.180 nan 0.000 0.512 63 Y N 0.241 120.683 120.300 0.237 0.000 2.181 63 Y HA -0.202 4.360 4.550 0.021 0.000 0.288 63 Y C 2.637 178.554 175.900 0.028 0.000 1.146 63 Y CA 2.282 60.459 58.100 0.128 0.000 1.164 63 Y CB -0.935 37.583 38.460 0.096 0.000 0.982 63 Y HN -0.129 nan 8.280 nan 0.000 0.515 64 R N -0.045 120.533 120.500 0.130 0.000 2.115 64 R HA -0.158 4.195 4.340 0.021 0.000 0.230 64 R C 2.082 178.335 176.300 -0.079 0.000 1.111 64 R CA 1.340 57.461 56.100 0.034 0.000 0.976 64 R CB -0.294 30.020 30.300 0.024 0.000 0.870 64 R HN 0.447 nan 8.270 nan 0.000 0.445 65 E N 0.974 121.071 120.200 -0.171 0.000 2.268 65 E HA -0.129 4.234 4.350 0.021 0.000 0.195 65 E C 0.226 176.605 176.600 -0.368 0.000 0.995 65 E CA 0.926 57.174 56.400 -0.253 0.000 0.836 65 E CB 0.176 29.707 29.700 -0.282 0.000 0.763 65 E HN 0.271 nan 8.360 nan 0.000 0.491 66 N N -1.094 117.300 118.700 -0.510 0.000 2.328 66 N HA 0.208 4.961 4.740 0.021 0.000 0.247 66 N C -0.065 175.231 175.510 -0.357 0.000 1.165 66 N CA 0.488 53.196 53.050 -0.570 0.000 0.873 66 N CB 1.670 39.426 38.487 -1.219 0.000 1.125 66 N HN 0.205 nan 8.380 nan 0.000 0.513 67 G N -0.365 108.291 108.800 -0.239 0.000 2.157 67 G HA2 -0.255 3.718 3.960 0.021 0.000 0.239 67 G HA3 -0.255 3.718 3.960 0.021 0.000 0.239 67 G C -0.235 174.496 174.900 -0.281 0.000 0.982 67 G CA -0.424 44.522 45.100 -0.257 0.000 0.650 67 G HN 0.228 nan 8.290 nan 0.000 0.527 68 F N 1.255 121.187 119.950 -0.030 0.000 2.397 68 F HA 0.633 5.172 4.527 0.020 0.000 0.331 68 F C 0.899 176.692 175.800 -0.012 0.000 1.090 68 F CA -0.776 57.248 58.000 0.041 0.000 1.065 68 F CB 1.015 40.104 39.000 0.147 0.000 1.184 68 F HN 0.057 nan 8.300 nan 0.000 0.499 69 E N 1.742 122.035 120.200 0.155 0.000 2.280 69 E HA 0.613 4.976 4.350 0.021 0.000 0.264 69 E C -1.297 175.215 176.600 -0.146 0.000 1.064 69 E CA -0.918 55.464 56.400 -0.030 0.000 0.900 69 E CB 2.132 31.845 29.700 0.022 0.000 1.123 69 E HN 0.445 nan 8.360 nan 0.000 0.418 70 L N 2.195 123.142 121.223 -0.460 0.000 2.464 70 L HA 0.457 4.810 4.340 0.021 0.000 0.266 70 L C -1.926 174.518 176.870 -0.709 0.000 0.965 70 L CA -0.439 54.128 54.840 -0.454 0.000 0.833 70 L CB 1.016 42.906 42.059 -0.282 0.000 1.296 70 L HN 0.560 nan 8.230 nan 0.000 0.405 71 Y N 1.874 122.014 120.300 -0.267 0.000 2.534 71 Y HA 0.404 4.966 4.550 0.021 0.000 0.345 71 Y C -1.302 174.430 175.900 -0.281 0.000 1.031 71 Y CA -0.448 57.540 58.100 -0.187 0.000 1.022 71 Y CB 1.831 40.158 38.460 -0.221 0.000 1.292 71 Y HN 0.465 nan 8.280 nan 0.000 0.459 72 W N 3.755 125.074 121.300 0.032 0.000 2.361 72 W HA 0.642 5.316 4.660 0.023 0.000 0.309 72 W C -0.560 175.958 176.519 -0.002 0.000 1.122 72 W CA -0.611 56.728 57.345 -0.010 0.000 1.208 72 W CB 1.222 30.670 29.460 -0.019 0.000 1.246 72 W HN 0.333 nan 8.180 nan 0.000 0.490 73 V N -0.573 119.435 119.914 0.156 0.000 3.141 73 V HA 0.528 4.661 4.120 0.021 0.000 0.312 73 V C 0.030 176.210 176.094 0.143 0.000 1.157 73 V CA -1.158 61.230 62.300 0.147 0.000 1.041 73 V CB 2.351 34.237 31.823 0.105 0.000 1.071 73 V HN 0.595 nan 8.190 nan 0.000 0.441 74 E N 0.076 120.395 120.200 0.199 0.000 2.501 74 E HA 0.166 4.528 4.350 0.021 0.000 0.200 74 E C 0.255 176.875 176.600 0.033 0.000 1.016 74 E CA -0.399 56.094 56.400 0.156 0.000 0.921 74 E CB 0.475 30.323 29.700 0.246 0.000 1.034 74 E HN 0.753 nan 8.360 nan 0.000 0.468 75 R N 0.258 120.673 120.500 -0.142 0.000 2.707 75 R HA 0.356 4.709 4.340 0.021 0.000 0.270 75 R C 0.726 176.977 176.300 -0.081 0.000 1.083 75 R CA -0.239 55.737 56.100 -0.207 0.000 1.182 75 R CB 0.181 30.195 30.300 -0.477 0.000 1.084 75 R HN -0.091 nan 8.270 nan 0.000 0.528 76 G N -0.645 108.134 108.800 -0.034 0.000 2.594 76 G HA2 0.432 4.405 3.960 0.021 0.000 0.243 76 G HA3 0.432 4.405 3.960 0.021 0.000 0.243 76 G C 0.209 175.113 174.900 0.007 0.000 1.229 76 G CA -0.111 44.993 45.100 0.007 0.000 0.843 76 G HN 0.948 nan 8.290 nan 0.000 0.578 77 G N 1.122 109.934 108.800 0.019 0.000 2.710 77 G HA2 0.175 4.148 3.960 0.021 0.000 0.668 77 G HA3 0.175 4.148 3.960 0.021 0.000 0.668 77 G C -0.036 174.859 174.900 -0.007 0.000 1.320 77 G CA 0.669 45.780 45.100 0.018 0.000 0.860 77 G HN 1.084 nan 8.290 nan 0.000 0.538 78 D N -1.284 119.105 120.400 -0.020 0.000 2.825 78 D HA 0.537 5.190 4.640 0.021 0.000 0.249 78 D C 1.047 177.275 176.300 -0.121 0.000 1.286 78 D CA 0.547 54.512 54.000 -0.058 0.000 1.168 78 D CB -0.440 40.334 40.800 -0.043 0.000 0.926 78 D HN 1.224 nan 8.370 nan 0.000 0.216 79 V N -0.662 119.173 119.914 -0.132 0.000 2.567 79 V HA 0.536 4.669 4.120 0.021 0.000 0.289 79 V C -0.321 175.703 176.094 -0.117 0.000 1.049 79 V CA 0.273 62.459 62.300 -0.189 0.000 0.969 79 V CB 1.103 32.798 31.823 -0.213 0.000 0.995 79 V HN 0.637 nan 8.190 nan 0.000 0.471 80 T N 4.641 119.095 114.554 -0.167 0.000 2.841 80 T HA 0.530 4.893 4.350 0.021 0.000 0.296 80 T C -1.941 172.614 174.700 -0.242 0.000 1.166 80 T CA -0.360 61.668 62.100 -0.119 0.000 1.007 80 T CB 1.525 70.341 68.868 -0.086 0.000 1.253 80 T HN 0.742 nan 8.240 nan 0.000 0.511 81 Y N 2.359 122.420 120.300 -0.398 0.000 2.409 81 Y HA 0.673 5.234 4.550 0.019 0.000 0.343 81 Y C -0.868 174.721 175.900 -0.519 0.000 0.973 81 Y CA -0.745 57.054 58.100 -0.501 0.000 1.064 81 Y CB 1.040 39.070 38.460 -0.716 0.000 1.207 81 Y HN 0.649 nan 8.280 nan 0.000 0.452 82 H N 3.592 122.198 119.070 -0.774 0.000 2.622 82 H HA 0.817 5.385 4.556 0.020 0.000 0.363 82 H C -0.243 174.484 175.328 -1.002 0.000 1.151 82 H CA -0.627 55.013 56.048 -0.681 0.000 1.184 82 H CB 1.899 31.628 29.762 -0.055 0.000 1.643 82 H HN 0.986 nan 8.280 nan 0.000 0.531 83 G N 1.225 109.704 108.800 -0.535 0.000 2.550 83 G HA2 0.334 4.306 3.960 0.021 0.000 0.293 83 G HA3 0.334 4.306 3.960 0.021 0.000 0.293 83 G C -3.201 171.681 174.900 -0.030 0.000 1.402 83 G CA -1.398 43.570 45.100 -0.221 0.000 0.784 83 G HN 0.219 nan 8.290 nan 0.000 0.482 84 P HA 0.288 nan 4.420 nan 0.000 0.264 84 P C 1.022 178.351 177.300 0.048 0.000 1.183 84 P CA 2.080 65.197 63.100 0.028 0.000 0.763 84 P CB 0.942 32.660 31.700 0.030 0.000 0.807 85 G N 1.368 110.186 108.800 0.029 0.000 2.195 85 G HA2 -0.264 3.709 3.960 0.021 0.000 0.246 85 G HA3 -0.264 3.709 3.960 0.021 0.000 0.246 85 G C 0.160 175.091 174.900 0.050 0.000 0.984 85 G CA -0.193 44.932 45.100 0.042 0.000 0.633 85 G HN 0.641 nan 8.290 nan 0.000 0.525 86 Q N 0.301 120.126 119.800 0.043 0.000 2.303 86 Q HA 0.606 4.959 4.340 0.021 0.000 0.257 86 Q C -0.384 175.607 176.000 -0.015 0.000 0.941 86 Q CA -1.001 54.835 55.803 0.055 0.000 0.931 86 Q CB 0.976 29.765 28.738 0.086 0.000 1.215 86 Q HN 0.373 nan 8.270 nan 0.000 0.437 87 L N 5.880 127.106 121.223 0.006 0.000 2.342 87 L HA 0.268 4.620 4.340 0.021 0.000 0.285 87 L C -1.274 175.507 176.870 -0.150 0.000 1.095 87 L CA 0.116 54.927 54.840 -0.049 0.000 0.843 87 L CB 0.850 42.937 42.059 0.046 0.000 1.201 87 L HN 0.389 nan 8.230 nan 0.000 0.445 88 V N 5.089 124.779 119.914 -0.373 0.000 2.465 88 V HA 0.713 4.845 4.120 0.021 0.000 0.279 88 V C 0.775 176.310 176.094 -0.933 0.000 1.045 88 V CA -0.152 61.743 62.300 -0.674 0.000 0.938 88 V CB 1.071 32.398 31.823 -0.826 0.000 0.986 88 V HN 0.923 nan 8.190 nan 0.000 0.467 89 G N 3.646 111.586 108.800 -1.434 0.000 2.544 89 G HA2 0.593 4.566 3.960 0.021 0.000 0.313 89 G HA3 0.593 4.566 3.960 0.021 0.000 0.313 89 G C -1.570 172.761 174.900 -0.949 0.000 1.316 89 G CA -0.296 43.973 45.100 -1.386 0.000 0.944 89 G HN 0.462 nan 8.290 nan 0.000 0.489 90 Y N 2.686 122.769 120.300 -0.362 0.000 2.712 90 Y HA 0.359 4.924 4.550 0.024 0.000 0.328 90 Y C -2.129 173.696 175.900 -0.125 0.000 0.995 90 Y CA -3.563 54.439 58.100 -0.164 0.000 1.283 90 Y CB 1.926 40.330 38.460 -0.093 0.000 1.092 90 Y HN 0.318 nan 8.280 nan 0.000 0.519 91 P HA 0.256 nan 4.420 nan 0.000 0.280 91 P C -0.161 177.093 177.300 -0.078 0.000 1.300 91 P CA 0.122 63.036 63.100 -0.309 0.000 0.785 91 P CB 0.774 32.112 31.700 -0.603 0.000 0.874 92 I N 5.139 125.780 120.570 0.119 0.000 2.377 92 I HA 0.298 4.481 4.170 0.021 0.000 0.282 92 I C -0.349 176.009 176.117 0.400 0.000 1.091 92 I CA -0.340 61.089 61.300 0.215 0.000 1.207 92 I CB -0.192 37.891 38.000 0.138 0.000 1.429 92 I HN 0.115 nan 8.210 nan 0.000 0.491 93 F N 6.381 126.294 119.950 -0.061 0.000 2.532 93 F HA 0.473 5.012 4.527 0.020 0.000 0.321 93 F C -2.165 173.526 175.800 -0.182 0.000 1.089 93 F CA -3.297 54.624 58.000 -0.131 0.000 0.926 93 F CB 1.750 40.642 39.000 -0.180 0.000 1.168 93 F HN 0.184 nan 8.300 nan 0.000 0.459 94 P HA 0.084 nan 4.420 nan 0.000 0.252 94 P C 0.676 177.958 177.300 -0.030 0.000 1.727 94 P CA 0.157 63.232 63.100 -0.042 0.000 1.134 94 P CB 0.261 31.926 31.700 -0.059 0.000 1.876 95 V N 0.249 120.120 119.914 -0.072 0.000 3.129 95 V HA 0.237 4.370 4.120 0.021 0.000 0.259 95 V C 1.273 177.366 176.094 -0.001 0.000 1.116 95 V CA 1.066 63.328 62.300 -0.063 0.000 1.127 95 V CB -1.515 30.147 31.823 -0.267 0.000 0.742 95 V HN 0.588 nan 8.190 nan 0.000 0.474 96 G N 1.610 110.408 108.800 -0.004 0.000 2.550 96 G HA2 -0.360 3.613 3.960 0.021 0.000 0.277 96 G HA3 -0.360 3.613 3.960 0.021 0.000 0.277 96 G C 0.717 175.636 174.900 0.032 0.000 1.190 96 G CA 0.660 45.770 45.100 0.017 0.000 0.971 96 G HN 0.489 nan 8.290 nan 0.000 0.559 97 R N 1.143 121.667 120.500 0.040 0.000 2.246 97 R HA 0.163 4.516 4.340 0.021 0.000 0.199 97 R C 0.776 177.114 176.300 0.063 0.000 0.984 97 R CA 0.712 56.841 56.100 0.049 0.000 1.015 97 R CB 0.156 30.481 30.300 0.041 0.000 0.930 97 R HN 0.581 nan 8.270 nan 0.000 0.475 98 E N 1.500 121.743 120.200 0.071 0.000 1.979 98 E HA 0.036 4.399 4.350 0.021 0.000 0.285 98 E C 0.555 177.241 176.600 0.143 0.000 1.188 98 E CA -0.269 56.187 56.400 0.093 0.000 1.214 98 E CB 0.829 30.581 29.700 0.087 0.000 1.210 98 E HN 0.044 nan 8.360 nan 0.000 0.477 99 V N 1.392 121.392 119.914 0.143 0.000 2.379 99 V HA -0.231 3.902 4.120 0.021 0.000 0.245 99 V C 2.207 178.435 176.094 0.222 0.000 1.044 99 V CA 1.433 63.860 62.300 0.211 0.000 1.036 99 V CB -0.306 31.616 31.823 0.166 0.000 0.664 99 V HN 0.469 nan 8.190 nan 0.000 0.453 100 R N -0.044 120.539 120.500 0.138 0.000 2.091 100 R HA -0.174 4.179 4.340 0.021 0.000 0.238 100 R C 2.552 178.906 176.300 0.091 0.000 1.136 100 R CA 1.763 57.921 56.100 0.098 0.000 0.959 100 R CB -0.430 29.907 30.300 0.062 0.000 0.856 100 R HN 0.426 nan 8.270 nan 0.000 0.437 101 R N 0.217 120.780 120.500 0.105 0.000 2.083 101 R HA -0.190 4.162 4.340 0.021 0.000 0.237 101 R C 2.100 178.475 176.300 0.126 0.000 1.137 101 R CA 1.690 57.840 56.100 0.084 0.000 0.951 101 R CB -0.369 29.981 30.300 0.085 0.000 0.851 101 R HN 0.173 nan 8.270 nan 0.000 0.434 102 F N 1.480 121.471 119.950 0.068 0.000 2.095 102 F HA -0.174 4.367 4.527 0.024 0.000 0.298 102 F C 1.839 177.701 175.800 0.104 0.000 1.104 102 F CA 1.506 59.588 58.000 0.136 0.000 1.232 102 F CB -0.456 38.663 39.000 0.197 0.000 0.987 102 F HN 0.000 nan 8.300 nan 0.000 0.475 103 L N -0.008 121.195 121.223 -0.032 0.000 2.042 103 L HA -0.245 4.108 4.340 0.021 0.000 0.210 103 L C 2.714 179.495 176.870 -0.150 0.000 1.076 103 L CA 1.597 56.352 54.840 -0.141 0.000 0.749 103 L CB -0.651 41.406 42.059 -0.003 0.000 0.893 103 L HN 0.072 nan 8.230 nan 0.000 0.432 104 R N -0.456 119.987 120.500 -0.095 0.000 2.096 104 R HA -0.169 4.184 4.340 0.021 0.000 0.235 104 R C 2.302 178.487 176.300 -0.192 0.000 1.127 104 R CA 1.245 57.279 56.100 -0.111 0.000 0.968 104 R CB -0.243 30.012 30.300 -0.075 0.000 0.861 104 R HN 0.514 nan 8.270 nan 0.000 0.440 105 Q N 0.329 119.975 119.800 -0.258 0.000 2.079 105 Q HA -0.098 4.255 4.340 0.021 0.000 0.200 105 Q C 2.151 177.879 176.000 -0.454 0.000 0.974 105 Q CA 1.207 56.747 55.803 -0.438 0.000 0.840 105 Q CB -0.054 28.258 28.738 -0.710 0.000 0.898 105 Q HN 0.356 nan 8.270 nan 0.000 0.430 106 I N 0.869 121.200 120.570 -0.400 0.000 2.179 106 I HA -0.292 3.891 4.170 0.021 0.000 0.242 106 I C 2.059 177.965 176.117 -0.351 0.000 1.088 106 I CA 1.332 62.386 61.300 -0.411 0.000 1.357 106 I CB -0.286 37.535 38.000 -0.299 0.000 1.051 106 I HN 0.233 nan 8.210 nan 0.000 0.409 107 E N 0.458 120.515 120.200 -0.238 0.000 2.070 107 E HA -0.317 4.046 4.350 0.021 0.000 0.197 107 E C 2.048 178.548 176.600 -0.167 0.000 1.004 107 E CA 1.723 58.028 56.400 -0.158 0.000 0.805 107 E CB -0.115 29.527 29.700 -0.096 0.000 0.744 107 E HN 0.355 nan 8.360 nan 0.000 0.451 108 E N 0.743 120.823 120.200 -0.200 0.000 2.077 108 E HA -0.175 4.188 4.350 0.021 0.000 0.193 108 E C 1.836 178.318 176.600 -0.197 0.000 0.989 108 E CA 1.391 57.685 56.400 -0.177 0.000 0.800 108 E CB -0.235 29.344 29.700 -0.201 0.000 0.746 108 E HN 0.255 nan 8.360 nan 0.000 0.452 109 A N 0.826 123.457 122.820 -0.314 0.000 1.883 109 A HA -0.168 4.165 4.320 0.021 0.000 0.217 109 A C 2.169 179.642 177.584 -0.185 0.000 1.186 109 A CA 1.652 53.501 52.037 -0.313 0.000 0.624 109 A CB -0.658 17.926 19.000 -0.693 0.000 0.822 109 A HN 0.346 nan 8.150 nan 0.000 0.444 110 I N -0.037 120.400 120.570 -0.222 0.000 2.226 110 I HA -0.170 4.013 4.170 0.021 0.000 0.245 110 I C 2.514 178.604 176.117 -0.045 0.000 1.100 110 I CA 1.110 62.326 61.300 -0.140 0.000 1.374 110 I CB -1.432 36.457 38.000 -0.185 0.000 1.057 110 I HN 0.132 nan 8.210 nan 0.000 0.413 111 V N 1.125 121.013 119.914 -0.044 0.000 2.332 111 V HA -0.267 3.866 4.120 0.021 0.000 0.248 111 V C 2.711 178.813 176.094 0.013 0.000 1.055 111 V CA 1.676 63.980 62.300 0.006 0.000 1.038 111 V CB -0.720 31.108 31.823 0.008 0.000 0.651 111 V HN 0.384 nan 8.190 nan 0.000 0.450 112 R N -0.527 119.965 120.500 -0.013 0.000 2.081 112 R HA -0.123 4.230 4.340 0.021 0.000 0.235 112 R C 2.253 178.575 176.300 0.036 0.000 1.131 112 R CA 1.473 57.575 56.100 0.003 0.000 0.960 112 R CB -0.604 29.688 30.300 -0.014 0.000 0.856 112 R HN 0.413 nan 8.270 nan 0.000 0.436 113 V N 1.170 121.119 119.914 0.058 0.000 2.287 113 V HA -0.277 3.856 4.120 0.021 0.000 0.248 113 V C 2.495 178.719 176.094 0.215 0.000 1.053 113 V CA 2.051 64.430 62.300 0.131 0.000 1.027 113 V CB -0.796 31.119 31.823 0.154 0.000 0.646 113 V HN 0.424 nan 8.190 nan 0.000 0.447 114 A N -0.004 122.917 122.820 0.167 0.000 1.908 114 A HA -0.146 4.187 4.320 0.021 0.000 0.218 114 A C 2.427 180.112 177.584 0.169 0.000 1.181 114 A CA 2.178 54.328 52.037 0.189 0.000 0.627 114 A CB -0.835 18.230 19.000 0.109 0.000 0.818 114 A HN 0.600 nan 8.150 nan 0.000 0.445 115 A N -0.517 122.359 122.820 0.094 0.000 1.972 115 A HA 0.104 4.437 4.320 0.021 0.000 0.219 115 A C 2.361 179.963 177.584 0.031 0.000 1.169 115 A CA 1.846 53.916 52.037 0.055 0.000 0.635 115 A CB -1.333 17.683 19.000 0.027 0.000 0.810 115 A HN 0.796 nan 8.150 nan 0.000 0.446 116 G N -2.163 106.636 108.800 -0.001 0.000 2.470 116 G HA2 -0.160 3.813 3.960 0.021 0.000 0.220 116 G HA3 -0.160 3.813 3.960 0.021 0.000 0.220 116 G C 1.157 175.906 174.900 -0.252 0.000 1.121 116 G CA 0.991 46.011 45.100 -0.132 0.000 0.766 116 G HN 0.626 nan 8.290 nan 0.000 0.553 117 Y N -0.069 120.245 120.300 0.023 0.000 2.468 117 Y HA 0.344 4.903 4.550 0.016 0.000 0.268 117 Y C 1.989 177.900 175.900 0.019 0.000 1.177 117 Y CA 0.037 58.151 58.100 0.023 0.000 1.265 117 Y CB 0.538 39.014 38.460 0.027 0.000 1.103 117 Y HN 0.244 nan 8.280 nan 0.000 0.522 118 G N 1.046 109.912 108.800 0.111 0.000 2.143 118 G HA2 -0.300 3.672 3.960 0.021 0.000 0.248 118 G HA3 -0.300 3.672 3.960 0.021 0.000 0.248 118 G C -0.097 174.850 174.900 0.079 0.000 0.991 118 G CA 0.039 45.184 45.100 0.075 0.000 0.689 118 G HN 0.326 nan 8.290 nan 0.000 0.522 119 I N 1.071 121.703 120.570 0.104 0.000 2.377 119 I HA 0.463 4.645 4.170 0.021 0.000 0.293 119 I C 0.595 176.751 176.117 0.066 0.000 0.987 119 I CA -0.622 60.728 61.300 0.083 0.000 1.185 119 I CB 2.010 40.068 38.000 0.096 0.000 1.341 119 I HN 0.100 nan 8.210 nan 0.000 0.455 120 S N 5.605 121.331 115.700 0.043 0.000 2.399 120 S HA 0.712 5.194 4.470 0.021 0.000 0.301 120 S C -0.244 174.388 174.600 0.054 0.000 1.093 120 S CA -0.468 57.747 58.200 0.026 0.000 1.077 120 S CB 0.146 63.335 63.200 -0.018 0.000 0.980 120 S HN 0.668 nan 8.310 nan 0.000 0.494 121 A N 4.170 127.047 122.820 0.096 0.000 2.354 121 A HA 0.908 5.241 4.320 0.021 0.000 0.321 121 A C -1.267 176.488 177.584 0.286 0.000 1.125 121 A CA -0.734 51.419 52.037 0.193 0.000 0.799 121 A CB 1.039 20.126 19.000 0.145 0.000 1.293 121 A HN 1.142 nan 8.150 nan 0.000 0.452 122 Y N -1.820 118.536 120.300 0.093 0.000 2.571 122 Y HA 0.668 5.230 4.550 0.020 0.000 0.341 122 Y C -2.981 172.995 175.900 0.127 0.000 1.076 122 Y CA -3.110 55.034 58.100 0.073 0.000 1.029 122 Y CB 0.407 38.890 38.460 0.037 0.000 1.308 122 Y HN 0.343 nan 8.280 nan 0.000 0.461 123 P HA -0.026 nan 4.420 nan 0.000 0.220 123 P C -0.095 177.062 177.300 -0.239 0.000 1.148 123 P CA 2.958 66.041 63.100 -0.028 0.000 0.803 123 P CB -0.059 31.623 31.700 -0.030 0.000 0.782 124 T N -5.761 108.423 114.554 -0.618 0.000 0.541 124 T HA -0.080 4.282 4.350 0.021 0.000 0.774 124 T C -2.203 172.240 174.700 -0.428 0.000 0.992 124 T CA -0.098 61.500 62.100 -0.836 0.000 4.077 124 T CB -2.197 65.996 68.868 -1.125 0.000 2.303 124 T HN -0.048 nan 8.240 nan 0.000 0.398 125 P HA 0.190 nan 4.420 nan 0.000 0.222 125 P C 1.475 178.607 177.300 -0.280 0.000 1.147 125 P CA 1.440 64.393 63.100 -0.244 0.000 0.790 125 P CB -0.314 31.273 31.700 -0.188 0.000 0.780 126 G N -3.489 105.023 108.800 -0.479 0.000 2.945 126 G HA2 0.095 4.068 3.960 0.021 0.000 0.225 126 G HA3 0.095 4.068 3.960 0.021 0.000 0.225 126 G C -0.492 174.266 174.900 -0.238 0.000 1.046 126 G CA 0.125 44.981 45.100 -0.406 0.000 0.842 126 G HN 0.091 nan 8.290 nan 0.000 0.543 127 Y N 0.899 121.041 120.300 -0.263 0.000 2.376 127 Y HA 0.740 5.302 4.550 0.019 0.000 0.340 127 Y C 0.519 176.438 175.900 0.032 0.000 0.965 127 Y CA -2.245 55.739 58.100 -0.195 0.000 1.078 127 Y CB 1.076 39.192 38.460 -0.573 0.000 1.193 127 Y HN 0.116 nan 8.280 nan 0.000 0.452 128 A N 2.026 125.013 122.820 0.279 0.000 2.507 128 A HA 0.528 4.861 4.320 0.021 0.000 0.235 128 A C 0.969 178.786 177.584 0.389 0.000 1.070 128 A CA 0.954 53.139 52.037 0.246 0.000 0.768 128 A CB -0.727 18.375 19.000 0.170 0.000 1.011 128 A HN 1.704 nan 8.150 nan 0.000 0.502 129 G N -0.971 107.972 108.800 0.238 0.000 2.685 129 G HA2 0.188 4.161 3.960 0.021 0.000 0.387 129 G HA3 0.188 4.161 3.960 0.021 0.000 0.387 129 G C -0.660 174.347 174.900 0.177 0.000 1.324 129 G CA -0.412 44.776 45.100 0.146 0.000 0.878 129 G HN 1.718 nan 8.290 nan 0.000 0.527 130 V N 0.159 120.060 119.914 -0.023 0.000 2.459 130 V HA 0.778 4.911 4.120 0.021 0.000 0.295 130 V C -0.476 175.541 176.094 -0.129 0.000 1.029 130 V CA -0.326 62.001 62.300 0.045 0.000 0.874 130 V CB 1.625 33.455 31.823 0.012 0.000 0.985 130 V HN 0.713 nan 8.190 nan 0.000 0.438 131 W N 2.553 123.869 121.300 0.027 0.000 2.781 131 W HA 0.741 5.412 4.660 0.019 0.000 0.345 131 W C -0.737 175.908 176.519 0.210 0.000 1.085 131 W CA -0.790 56.606 57.345 0.086 0.000 1.198 131 W CB 1.895 31.382 29.460 0.046 0.000 1.423 131 W HN 0.243 nan 8.180 nan 0.000 0.532 132 V N 3.645 123.772 119.914 0.356 0.000 2.349 132 V HA 0.635 4.767 4.120 0.021 0.000 0.284 132 V C 0.770 177.038 176.094 0.289 0.000 1.014 132 V CA 0.084 62.547 62.300 0.272 0.000 0.826 132 V CB 0.444 32.346 31.823 0.132 0.000 1.009 132 V HN 0.979 nan 8.190 nan 0.000 0.431 133 G N 5.087 114.067 108.800 0.300 0.000 2.651 133 G HA2 -0.329 3.644 3.960 0.021 0.000 0.315 133 G HA3 -0.329 3.644 3.960 0.021 0.000 0.315 133 G C 0.792 175.920 174.900 0.380 0.000 1.258 133 G CA 0.800 46.056 45.100 0.260 0.000 1.002 133 G HN 0.985 nan 8.290 nan 0.000 0.551 134 E N 0.763 121.131 120.200 0.280 0.000 2.476 134 E HA 0.231 4.594 4.350 0.021 0.000 0.191 134 E C -0.506 176.361 176.600 0.445 0.000 1.064 134 E CA 0.492 57.071 56.400 0.298 0.000 0.866 134 E CB 0.122 29.922 29.700 0.166 0.000 0.952 134 E HN 0.424 nan 8.360 nan 0.000 0.492 135 D N 1.711 122.364 120.400 0.422 0.000 2.350 135 D HA 0.177 4.830 4.640 0.021 0.000 0.245 135 D C -1.017 175.250 176.300 -0.056 0.000 1.036 135 D CA -0.545 53.578 54.000 0.205 0.000 0.848 135 D CB 1.886 42.717 40.800 0.051 0.000 1.307 135 D HN -0.033 nan 8.370 nan 0.000 0.469 136 K N 2.098 122.078 120.400 -0.699 0.000 2.276 136 K HA 0.116 4.449 4.320 0.021 0.000 0.285 136 K C 0.644 176.873 176.600 -0.618 0.000 1.062 136 K CA -0.422 55.102 56.287 -1.271 0.000 0.918 136 K CB 0.876 32.356 32.500 -1.700 0.000 1.055 136 K HN 0.218 nan 8.250 nan 0.000 0.477 137 L N 4.892 125.858 121.223 -0.430 0.000 2.249 137 L HA 0.168 4.520 4.340 0.021 0.000 0.207 137 L C -0.108 176.671 176.870 -0.151 0.000 1.090 137 L CA 0.937 55.653 54.840 -0.207 0.000 0.802 137 L CB 0.482 42.485 42.059 -0.095 0.000 0.947 137 L HN 0.683 nan 8.230 nan 0.000 0.453 138 C N 0.659 119.846 119.300 -0.187 0.000 2.607 138 C HA 0.797 5.270 4.460 0.021 0.000 0.350 138 C C 0.229 175.183 174.990 -0.059 0.000 1.101 138 C CA -0.801 58.191 59.018 -0.043 0.000 1.282 138 C CB 0.005 27.750 27.740 0.008 0.000 1.825 138 C HN 0.538 nan 8.230 nan 0.000 0.460 139 A N 5.817 128.664 122.820 0.044 0.000 2.340 139 A HA 0.840 5.173 4.320 0.021 0.000 0.268 139 A C -0.645 177.042 177.584 0.172 0.000 1.100 139 A CA -0.234 51.851 52.037 0.080 0.000 0.803 139 A CB 0.347 19.427 19.000 0.133 0.000 1.043 139 A HN 0.879 nan 8.150 nan 0.000 0.488 140 I N 0.844 121.505 120.570 0.152 0.000 2.534 140 I HA 0.594 4.777 4.170 0.021 0.000 0.288 140 I C 0.197 176.404 176.117 0.150 0.000 1.077 140 I CA -0.274 61.134 61.300 0.180 0.000 1.051 140 I CB 2.658 40.735 38.000 0.128 0.000 1.234 140 I HN 0.772 nan 8.210 nan 0.000 0.425 141 G N 5.621 114.522 108.800 0.169 0.000 2.513 141 G HA2 0.562 4.535 3.960 0.021 0.000 0.282 141 G HA3 0.562 4.535 3.960 0.021 0.000 0.282 141 G C -1.210 173.768 174.900 0.130 0.000 1.397 141 G CA -0.481 44.689 45.100 0.116 0.000 1.291 141 G HN 0.526 nan 8.290 nan 0.000 0.596 142 V N -0.013 119.969 119.914 0.112 0.000 3.103 142 V HA 1.022 5.155 4.120 0.021 0.000 0.318 142 V C 0.175 176.258 176.094 -0.018 0.000 1.114 142 V CA -0.687 61.685 62.300 0.121 0.000 1.020 142 V CB 1.657 33.632 31.823 0.254 0.000 1.085 142 V HN 1.679 nan 8.190 nan 0.000 0.446 143 A N 1.430 124.126 122.820 -0.206 0.000 2.423 143 A HA 0.947 5.280 4.320 0.021 0.000 0.304 143 A C -1.021 176.416 177.584 -0.245 0.000 1.104 143 A CA -0.722 51.093 52.037 -0.370 0.000 0.757 143 A CB 2.101 20.568 19.000 -0.888 0.000 1.313 143 A HN 1.518 nan 8.150 nan 0.000 0.423 144 V N 1.196 121.102 119.914 -0.012 0.000 2.686 144 V HA 0.636 4.769 4.120 0.021 0.000 0.306 144 V C -0.405 175.839 176.094 0.249 0.000 1.065 144 V CA -0.607 61.786 62.300 0.156 0.000 0.894 144 V CB 1.809 33.698 31.823 0.111 0.000 1.004 144 V HN 0.973 nan 8.190 nan 0.000 0.424 145 K N 2.892 123.521 120.400 0.383 0.000 2.513 145 K HA 0.499 4.832 4.320 0.021 0.000 0.251 145 K C -0.080 176.701 176.600 0.302 0.000 0.939 145 K CA -0.458 56.015 56.287 0.310 0.000 0.793 145 K CB 1.683 34.338 32.500 0.258 0.000 1.241 145 K HN 0.751 nan 8.250 nan 0.000 0.431 146 E N 2.142 122.443 120.200 0.169 0.000 2.440 146 E HA -0.270 4.093 4.350 0.021 0.000 0.246 146 E C 0.413 177.046 176.600 0.054 0.000 1.165 146 E CA 0.758 57.215 56.400 0.095 0.000 0.726 146 E CB -1.576 28.169 29.700 0.076 0.000 1.271 146 E HN 1.142 nan 8.360 nan 0.000 0.397 147 G N -1.458 107.386 108.800 0.074 0.000 2.155 147 G HA2 -0.338 3.635 3.960 0.021 0.000 0.257 147 G HA3 -0.338 3.635 3.960 0.021 0.000 0.257 147 G C 0.219 175.126 174.900 0.013 0.000 0.983 147 G CA 0.346 45.468 45.100 0.037 0.000 0.676 147 G HN 0.396 nan 8.290 nan 0.000 0.528 148 V N 1.195 121.143 119.914 0.057 0.000 2.540 148 V HA 0.710 4.843 4.120 0.021 0.000 0.302 148 V C 0.769 177.012 176.094 0.248 0.000 1.035 148 V CA -0.261 62.050 62.300 0.018 0.000 0.873 148 V CB 1.868 33.519 31.823 -0.286 0.000 0.992 148 V HN 0.871 nan 8.190 nan 0.000 0.428 149 S N 4.553 120.320 115.700 0.112 0.000 2.603 149 S HA 0.815 5.298 4.470 0.021 0.000 0.268 149 S C -0.576 174.275 174.600 0.418 0.000 1.317 149 S CA -0.347 57.951 58.200 0.163 0.000 1.012 149 S CB 1.020 64.133 63.200 -0.144 0.000 0.926 149 S HN 0.876 nan 8.310 nan 0.000 0.539 150 F N -2.672 117.334 119.950 0.094 0.000 3.016 150 F HA 0.640 5.179 4.527 0.021 0.000 0.324 150 F C 0.242 176.059 175.800 0.027 0.000 1.196 150 F CA -1.368 56.604 58.000 -0.047 0.000 0.929 150 F CB 0.124 38.955 39.000 -0.282 0.000 1.440 150 F HN 0.713 nan 8.300 nan 0.000 0.505 151 H N -0.243 118.776 119.070 -0.086 0.000 1.452 151 H HA 0.043 4.611 4.556 0.020 0.000 0.090 151 H C 0.461 175.949 175.328 0.267 0.000 2.786 151 H CA 1.189 57.199 56.048 -0.063 0.000 1.901 151 H CB -1.613 28.115 29.762 -0.057 0.000 2.257 151 H HN 1.687 nan 8.280 nan 0.000 0.961 152 G N -0.344 108.730 108.800 0.456 0.000 2.458 152 G HA2 0.339 4.312 3.960 0.021 0.000 0.066 152 G HA3 0.339 4.312 3.960 0.021 0.000 0.066 152 G C -1.258 173.842 174.900 0.333 0.000 0.986 152 G CA 0.258 45.577 45.100 0.364 0.000 1.131 152 G HN 0.942 nan 8.290 nan 0.000 0.453 153 F N -0.383 119.667 119.950 0.166 0.000 2.620 153 F HA 0.939 5.481 4.527 0.024 0.000 0.320 153 F C -0.226 175.619 175.800 0.076 0.000 1.069 153 F CA -1.222 56.848 58.000 0.117 0.000 0.953 153 F CB 2.107 41.164 39.000 0.095 0.000 1.322 153 F HN 1.180 nan 8.300 nan 0.000 0.479 154 A N 2.934 125.954 122.820 0.334 0.000 2.651 154 A HA 0.603 4.936 4.320 0.021 0.000 0.290 154 A C -1.993 175.760 177.584 0.280 0.000 1.185 154 A CA -0.478 51.693 52.037 0.223 0.000 0.746 154 A CB 0.662 19.861 19.000 0.333 0.000 1.213 154 A HN 0.915 nan 8.150 nan 0.000 0.429 155 L N 2.517 123.920 121.223 0.299 0.000 2.281 155 L HA 0.400 4.752 4.340 0.021 0.000 0.285 155 L C -0.564 176.390 176.870 0.141 0.000 1.074 155 L CA -0.206 54.764 54.840 0.217 0.000 0.817 155 L CB 0.485 42.695 42.059 0.251 0.000 1.168 155 L HN 0.565 nan 8.230 nan 0.000 0.434 156 N N 4.473 123.237 118.700 0.107 0.000 2.405 156 N HA 0.109 4.861 4.740 0.021 0.000 0.260 156 N C 0.592 176.129 175.510 0.046 0.000 1.152 156 N CA -0.053 53.061 53.050 0.107 0.000 0.948 156 N CB 1.651 40.203 38.487 0.108 0.000 1.111 156 N HN 0.553 nan 8.380 nan 0.000 0.485 157 V N 3.316 123.256 119.914 0.044 0.000 2.543 157 V HA 0.034 4.167 4.120 0.021 0.000 0.232 157 V C 0.854 176.949 176.094 0.002 0.000 1.087 157 V CA 0.974 63.270 62.300 -0.006 0.000 1.113 157 V CB -0.125 31.700 31.823 0.002 0.000 0.779 157 V HN 0.618 nan 8.190 nan 0.000 0.495 158 N N -0.610 118.109 118.700 0.031 0.000 2.351 158 N HA 0.176 4.929 4.740 0.021 0.000 0.254 158 N C -0.332 175.225 175.510 0.078 0.000 1.241 158 N CA -0.114 52.961 53.050 0.041 0.000 0.883 158 N CB 0.650 39.154 38.487 0.029 0.000 1.202 158 N HN 0.303 nan 8.380 nan 0.000 0.512 159 T N 0.823 115.448 114.554 0.118 0.000 2.937 159 T HA -0.047 4.316 4.350 0.021 0.000 0.316 159 T C 0.079 174.892 174.700 0.188 0.000 1.079 159 T CA 0.247 62.462 62.100 0.192 0.000 1.131 159 T CB 0.530 69.580 68.868 0.303 0.000 1.000 159 T HN 0.092 nan 8.240 nan 0.000 0.549 160 D N 2.961 123.480 120.400 0.198 0.000 2.398 160 D HA 0.099 4.751 4.640 0.021 0.000 0.250 160 D C 1.287 177.693 176.300 0.175 0.000 1.287 160 D CA 0.054 54.143 54.000 0.149 0.000 0.992 160 D CB 0.269 41.134 40.800 0.109 0.000 1.071 160 D HN 0.459 nan 8.370 nan 0.000 0.514 161 L N 1.675 123.021 121.223 0.205 0.000 2.265 161 L HA -0.154 4.199 4.340 0.021 0.000 0.215 161 L C 1.932 178.940 176.870 0.231 0.000 1.117 161 L CA 0.558 55.583 54.840 0.308 0.000 0.782 161 L CB -0.202 41.968 42.059 0.186 0.000 0.914 161 L HN 0.257 nan 8.230 nan 0.000 0.441 162 N N 0.087 118.854 118.700 0.112 0.000 2.348 162 N HA -0.187 4.565 4.740 0.021 0.000 0.185 162 N C 1.110 176.636 175.510 0.027 0.000 1.019 162 N CA 1.196 54.291 53.050 0.074 0.000 0.880 162 N CB -0.224 38.300 38.487 0.061 0.000 0.965 162 N HN 0.376 nan 8.380 nan 0.000 0.437 163 D N 0.063 120.396 120.400 -0.112 0.000 2.310 163 D HA -0.035 4.618 4.640 0.021 0.000 0.212 163 D C 1.357 177.380 176.300 -0.461 0.000 0.965 163 D CA 0.326 54.127 54.000 -0.332 0.000 0.879 163 D CB -0.234 40.057 40.800 -0.849 0.000 0.921 163 D HN 0.233 nan 8.370 nan 0.000 0.510 164 F N 0.763 120.549 119.950 -0.274 0.000 2.407 164 F HA -0.068 4.472 4.527 0.021 0.000 0.299 164 F C 2.400 178.140 175.800 -0.100 0.000 1.097 164 F CA 0.770 58.674 58.000 -0.160 0.000 1.422 164 F CB -0.419 38.537 39.000 -0.074 0.000 1.067 164 F HN -0.112 nan 8.300 nan 0.000 0.539 165 T N -0.495 114.111 114.554 0.086 0.000 2.915 165 T HA -0.123 4.240 4.350 0.021 0.000 0.269 165 T C 2.101 176.783 174.700 -0.031 0.000 1.071 165 T CA 1.434 63.553 62.100 0.031 0.000 1.132 165 T CB -0.541 68.342 68.868 0.026 0.000 0.878 165 T HN 0.285 nan 8.240 nan 0.000 0.479 166 V N 0.239 120.139 119.914 -0.024 0.000 3.573 166 V HA 0.348 4.481 4.120 0.021 0.000 0.270 166 V C 0.767 176.841 176.094 -0.034 0.000 1.221 166 V CA -0.240 62.023 62.300 -0.061 0.000 1.163 166 V CB -1.353 30.499 31.823 0.049 0.000 0.847 166 V HN 0.590 nan 8.190 nan 0.000 0.468 167 I N -2.030 118.510 120.570 -0.050 0.000 2.693 167 I HA 0.775 4.958 4.170 0.021 0.000 0.303 167 I C -0.684 175.399 176.117 -0.057 0.000 1.025 167 I CA -1.139 60.114 61.300 -0.078 0.000 1.086 167 I CB 2.309 40.245 38.000 -0.107 0.000 1.268 167 I HN -0.213 nan 8.210 nan 0.000 0.440 168 V N 4.615 124.483 119.914 -0.077 0.000 2.315 168 V HA 0.362 4.495 4.120 0.021 0.000 0.265 168 V C -2.281 173.781 176.094 -0.054 0.000 1.019 168 V CA -1.295 60.965 62.300 -0.067 0.000 0.824 168 V CB 0.535 32.306 31.823 -0.087 0.000 1.072 168 V HN 0.672 nan 8.190 nan 0.000 0.448 169 P HA 0.267 nan 4.420 nan 0.000 0.272 169 P C -0.321 176.963 177.300 -0.027 0.000 1.230 169 P CA -0.094 62.991 63.100 -0.026 0.000 0.788 169 P CB 1.024 32.723 31.700 -0.002 0.000 0.949 170 C N 0.547 119.834 119.300 -0.020 0.000 2.486 170 C HA 0.909 5.382 4.460 0.021 0.000 0.348 170 C C 0.934 175.918 174.990 -0.011 0.000 1.203 170 C CA 0.946 59.953 59.018 -0.018 0.000 1.911 170 C CB 0.676 28.408 27.740 -0.013 0.000 2.340 170 C HN 1.004 nan 8.230 nan 0.000 0.511 171 G N 0.767 109.559 108.800 -0.013 0.000 2.627 171 G HA2 -0.094 3.879 3.960 0.021 0.000 0.214 171 G HA3 -0.094 3.879 3.960 0.021 0.000 0.214 171 G C -1.013 173.871 174.900 -0.028 0.000 1.331 171 G CA -0.803 44.294 45.100 -0.007 0.000 0.891 171 G HN 0.827 nan 8.290 nan 0.000 0.539 172 L N 1.058 122.276 121.223 -0.008 0.000 2.416 172 L HA 0.598 4.951 4.340 0.021 0.000 0.272 172 L C 0.865 177.592 176.870 -0.237 0.000 1.161 172 L CA 0.483 55.307 54.840 -0.027 0.000 0.845 172 L CB 0.837 42.972 42.059 0.127 0.000 1.119 172 L HN 0.982 nan 8.230 nan 0.000 0.464 173 K N 1.126 121.130 120.400 -0.660 0.000 2.658 173 K HA 0.599 4.932 4.320 0.021 0.000 0.293 173 K C -0.274 175.474 176.600 -1.420 0.000 1.026 173 K CA -0.811 54.746 56.287 -1.218 0.000 0.871 173 K CB 0.803 33.109 32.500 -0.324 0.000 1.524 173 K HN 0.411 nan 8.250 nan 0.000 0.400 174 G N 0.805 108.779 108.800 -1.377 0.000 2.514 174 G HA2 0.174 4.147 3.960 0.021 0.000 0.245 174 G HA3 0.174 4.147 3.960 0.021 0.000 0.245 174 G C -0.052 174.800 174.900 -0.079 0.000 1.488 174 G CA -0.378 44.416 45.100 -0.510 0.000 1.063 174 G HN 0.601 nan 8.290 nan 0.000 0.557 175 K N -1.051 119.399 120.400 0.083 0.000 2.244 175 K HA 0.288 4.621 4.320 0.021 0.000 0.200 175 K C 1.141 177.776 176.600 0.058 0.000 1.052 175 K CA 0.662 56.979 56.287 0.049 0.000 0.980 175 K CB 0.581 33.105 32.500 0.040 0.000 0.838 175 K HN 0.486 nan 8.250 nan 0.000 0.481 176 G N 0.269 109.126 108.800 0.095 0.000 3.058 176 G HA2 0.527 4.499 3.960 0.021 0.000 0.282 176 G HA3 0.527 4.499 3.960 0.021 0.000 0.282 176 G C -1.425 173.402 174.900 -0.122 0.000 1.248 176 G CA -0.414 44.681 45.100 -0.008 0.000 0.822 176 G HN -0.012 nan 8.290 nan 0.000 0.579 177 V N -3.182 116.607 119.914 -0.208 0.000 2.962 177 V HA 0.939 5.072 4.120 0.021 0.000 0.313 177 V C -0.408 175.553 176.094 -0.221 0.000 1.099 177 V CA -0.285 61.785 62.300 -0.382 0.000 0.971 177 V CB 1.329 32.701 31.823 -0.752 0.000 1.028 177 V HN 1.112 nan 8.190 nan 0.000 0.430 178 T N 1.042 115.468 114.554 -0.213 0.000 2.778 178 T HA 0.859 5.222 4.350 0.021 0.000 0.293 178 T C -0.674 173.982 174.700 -0.074 0.000 1.144 178 T CA 0.322 62.363 62.100 -0.098 0.000 1.010 178 T CB 1.899 70.734 68.868 -0.055 0.000 1.325 178 T HN 2.027 nan 8.240 nan 0.000 0.515 179 S N 0.431 116.112 115.700 -0.032 0.000 2.607 179 S HA 0.522 5.005 4.470 0.021 0.000 0.273 179 S C 1.017 175.589 174.600 -0.046 0.000 1.148 179 S CA -0.938 57.250 58.200 -0.019 0.000 0.833 179 S CB 0.824 64.038 63.200 0.024 0.000 1.130 179 S HN 0.629 nan 8.310 nan 0.000 0.470 180 L N 0.900 122.071 121.223 -0.087 0.000 2.042 180 L HA -0.092 4.260 4.340 0.021 0.000 0.210 180 L C 2.887 179.690 176.870 -0.112 0.000 1.076 180 L CA 2.100 56.840 54.840 -0.166 0.000 0.749 180 L CB -0.589 41.262 42.059 -0.346 0.000 0.893 180 L HN 0.976 nan 8.230 nan 0.000 0.432 181 E N 0.918 121.076 120.200 -0.069 0.000 2.058 181 E HA -0.311 4.052 4.350 0.021 0.000 0.194 181 E C 2.253 178.845 176.600 -0.013 0.000 0.997 181 E CA 1.687 58.068 56.400 -0.031 0.000 0.801 181 E CB 0.024 29.721 29.700 -0.005 0.000 0.746 181 E HN 0.344 nan 8.360 nan 0.000 0.450 182 K N 0.253 120.650 120.400 -0.006 0.000 2.057 182 K HA -0.121 4.212 4.320 0.021 0.000 0.206 182 K C 2.305 178.906 176.600 0.001 0.000 1.050 182 K CA 1.100 57.389 56.287 0.004 0.000 0.935 182 K CB -0.064 32.441 32.500 0.008 0.000 0.715 182 K HN 0.188 nan 8.250 nan 0.000 0.439 183 L N 0.664 121.882 121.223 -0.009 0.000 2.141 183 L HA -0.125 4.228 4.340 0.021 0.000 0.209 183 L C 2.009 178.882 176.870 0.006 0.000 1.094 183 L CA 0.868 55.708 54.840 -0.000 0.000 0.763 183 L CB -0.093 41.964 42.059 -0.004 0.000 0.908 183 L HN 0.205 nan 8.230 nan 0.000 0.437 184 L N -1.209 120.012 121.223 -0.004 0.000 2.554 184 L HA 0.255 4.608 4.340 0.021 0.000 0.225 184 L C 1.425 178.305 176.870 0.016 0.000 1.104 184 L CA 0.472 55.319 54.840 0.012 0.000 0.866 184 L CB -0.047 42.016 42.059 0.006 0.000 1.047 184 L HN 0.394 nan 8.230 nan 0.000 0.468 185 G N 1.837 110.643 108.800 0.010 0.000 2.143 185 G HA2 -0.282 3.690 3.960 0.021 0.000 0.248 185 G HA3 -0.282 3.690 3.960 0.021 0.000 0.248 185 G C 0.220 175.129 174.900 0.015 0.000 0.991 185 G CA 0.530 45.639 45.100 0.014 0.000 0.689 185 G HN 0.553 nan 8.290 nan 0.000 0.522 186 R N -1.819 118.689 120.500 0.012 0.000 2.687 186 R HA 0.585 4.937 4.340 0.021 0.000 0.265 186 R C -0.556 175.748 176.300 0.008 0.000 1.048 186 R CA -1.238 54.871 56.100 0.015 0.000 0.884 186 R CB 0.914 31.227 30.300 0.023 0.000 1.258 186 R HN 0.075 nan 8.270 nan 0.000 0.469 187 K N 1.131 121.538 120.400 0.012 0.000 2.382 187 K HA 0.236 4.569 4.320 0.021 0.000 0.275 187 K C -0.446 176.160 176.600 0.011 0.000 1.009 187 K CA -0.293 55.999 56.287 0.009 0.000 0.970 187 K CB 1.192 33.702 32.500 0.016 0.000 0.934 187 K HN 0.265 nan 8.250 nan 0.000 0.479 188 V N 4.787 124.699 119.914 -0.003 0.000 2.459 188 V HA 0.211 4.343 4.120 0.021 0.000 0.295 188 V C -2.233 173.882 176.094 0.035 0.000 1.029 188 V CA -2.293 60.015 62.300 0.014 0.000 0.874 188 V CB 1.514 33.289 31.823 -0.079 0.000 0.985 188 V HN 0.672 nan 8.190 nan 0.000 0.438 189 P HA 0.114 nan 4.420 nan 0.000 0.267 189 P C 0.619 177.953 177.300 0.057 0.000 1.205 189 P CA -0.219 62.913 63.100 0.052 0.000 0.765 189 P CB 0.546 32.280 31.700 0.057 0.000 0.828 190 M N 3.777 123.399 119.600 0.037 0.000 2.149 190 M HA -0.205 4.287 4.480 0.021 0.000 0.261 190 M C 1.766 178.092 176.300 0.043 0.000 1.064 190 M CA 1.837 57.157 55.300 0.034 0.000 1.102 190 M CB -0.942 31.667 32.600 0.014 0.000 1.369 190 M HN 0.474 nan 8.290 nan 0.000 0.408 191 E N -0.498 119.724 120.200 0.038 0.000 2.118 191 E HA -0.284 4.079 4.350 0.021 0.000 0.195 191 E C 1.967 178.602 176.600 0.059 0.000 0.992 191 E CA 1.673 58.096 56.400 0.037 0.000 0.804 191 E CB -0.256 29.461 29.700 0.027 0.000 0.741 191 E HN 0.773 nan 8.360 nan 0.000 0.458 192 E N -0.156 120.092 120.200 0.079 0.000 2.072 192 E HA -0.181 4.182 4.350 0.021 0.000 0.191 192 E C 1.980 178.671 176.600 0.151 0.000 0.985 192 E CA 0.914 57.379 56.400 0.107 0.000 0.801 192 E CB -0.163 29.615 29.700 0.130 0.000 0.750 192 E HN 0.319 nan 8.360 nan 0.000 0.452 193 A N 1.479 124.400 122.820 0.168 0.000 1.908 193 A HA -0.231 4.102 4.320 0.021 0.000 0.218 193 A C 2.059 179.739 177.584 0.160 0.000 1.181 193 A CA 1.822 53.975 52.037 0.193 0.000 0.627 193 A CB -0.423 18.656 19.000 0.131 0.000 0.818 193 A HN 0.179 nan 8.150 nan 0.000 0.445 194 K N -0.391 120.076 120.400 0.112 0.000 2.032 194 K HA -0.111 4.222 4.320 0.021 0.000 0.209 194 K C 2.335 179.002 176.600 0.111 0.000 1.048 194 K CA 1.255 57.600 56.287 0.098 0.000 0.927 194 K CB -0.373 32.157 32.500 0.050 0.000 0.712 194 K HN 0.451 nan 8.250 nan 0.000 0.441 195 A N 1.636 124.514 122.820 0.096 0.000 1.902 195 A HA -0.187 4.146 4.320 0.021 0.000 0.217 195 A C 2.046 179.700 177.584 0.117 0.000 1.181 195 A CA 1.393 53.485 52.037 0.091 0.000 0.623 195 A CB -0.393 18.647 19.000 0.066 0.000 0.818 195 A HN 0.222 nan 8.150 nan 0.000 0.443 196 R N -0.798 119.778 120.500 0.127 0.000 2.092 196 R HA -0.038 4.315 4.340 0.021 0.000 0.231 196 R C 2.018 178.425 176.300 0.178 0.000 1.119 196 R CA 1.261 57.437 56.100 0.127 0.000 0.970 196 R CB -0.532 29.840 30.300 0.120 0.000 0.864 196 R HN 0.400 nan 8.270 nan 0.000 0.440 197 V N 0.693 120.735 119.914 0.213 0.000 2.295 197 V HA -0.215 3.918 4.120 0.021 0.000 0.246 197 V C 2.386 178.700 176.094 0.367 0.000 1.049 197 V CA 1.574 64.045 62.300 0.286 0.000 1.024 197 V CB -0.288 31.709 31.823 0.290 0.000 0.648 197 V HN 0.103 nan 8.190 nan 0.000 0.447 198 V N 0.302 120.388 119.914 0.286 0.000 2.287 198 V HA -0.282 3.851 4.120 0.021 0.000 0.248 198 V C 2.707 179.047 176.094 0.409 0.000 1.053 198 V CA 2.126 64.640 62.300 0.356 0.000 1.027 198 V CB -1.150 30.800 31.823 0.211 0.000 0.646 198 V HN 0.570 nan 8.190 nan 0.000 0.447 199 A N -0.145 122.836 122.820 0.268 0.000 1.902 199 A HA -0.122 4.211 4.320 0.021 0.000 0.217 199 A C 2.410 180.133 177.584 0.231 0.000 1.181 199 A CA 2.144 54.314 52.037 0.222 0.000 0.623 199 A CB -0.746 18.334 19.000 0.135 0.000 0.818 199 A HN 0.581 nan 8.150 nan 0.000 0.443 200 A N -1.339 121.619 122.820 0.230 0.000 1.898 200 A HA 0.016 4.349 4.320 0.021 0.000 0.216 200 A C 1.998 179.692 177.584 0.183 0.000 1.181 200 A CA 1.368 53.502 52.037 0.161 0.000 0.620 200 A CB -0.731 18.338 19.000 0.114 0.000 0.819 200 A HN 0.472 nan 8.150 nan 0.000 0.442 201 F N 0.229 120.279 119.950 0.168 0.000 2.134 201 F HA -0.146 4.391 4.527 0.017 0.000 0.299 201 F C 2.793 178.683 175.800 0.151 0.000 1.097 201 F CA 1.139 59.248 58.000 0.181 0.000 1.264 201 F CB -0.200 38.827 39.000 0.044 0.000 1.001 201 F HN 0.277 nan 8.300 nan 0.000 0.479 202 A N -0.343 122.727 122.820 0.416 0.000 1.908 202 A HA -0.265 4.068 4.320 0.021 0.000 0.218 202 A C 1.998 179.731 177.584 0.247 0.000 1.181 202 A CA 2.050 54.333 52.037 0.411 0.000 0.627 202 A CB -0.752 18.529 19.000 0.468 0.000 0.818 202 A HN 0.373 nan 8.150 nan 0.000 0.445 203 E N -0.146 120.163 120.200 0.182 0.000 2.028 203 E HA -0.102 4.260 4.350 0.021 0.000 0.191 203 E C 1.841 178.467 176.600 0.043 0.000 0.988 203 E CA 1.650 58.108 56.400 0.097 0.000 0.799 203 E CB -0.431 29.308 29.700 0.065 0.000 0.755 203 E HN 0.216 nan 8.360 nan 0.000 0.447 204 V N 0.029 119.943 119.914 -0.000 0.000 2.307 204 V HA -0.188 3.944 4.120 0.021 0.000 0.245 204 V C 1.973 177.938 176.094 -0.215 0.000 1.045 204 V CA 1.846 64.049 62.300 -0.162 0.000 1.024 204 V CB -0.551 31.077 31.823 -0.325 0.000 0.651 204 V HN 0.263 nan 8.190 nan 0.000 0.449 205 F N 0.504 120.425 119.950 -0.048 0.000 2.615 205 F HA 0.346 4.884 4.527 0.018 0.000 0.297 205 F C 1.865 177.667 175.800 0.004 0.000 1.124 205 F CA 0.806 58.801 58.000 -0.009 0.000 1.451 205 F CB -0.454 38.545 39.000 -0.001 0.000 1.103 205 F HN 0.288 nan 8.300 nan 0.000 0.569 206 G N 1.593 110.489 108.800 0.161 0.000 2.246 206 G HA2 -0.282 3.691 3.960 0.021 0.000 0.273 206 G HA3 -0.282 3.691 3.960 0.021 0.000 0.273 206 G C -0.310 174.681 174.900 0.151 0.000 1.055 206 G CA 0.022 45.196 45.100 0.124 0.000 0.851 206 G HN 0.305 nan 8.290 nan 0.000 0.500 207 L N -1.178 120.172 121.223 0.211 0.000 2.354 207 L HA 0.651 5.004 4.340 0.021 0.000 0.264 207 L C 0.755 177.848 176.870 0.371 0.000 1.008 207 L CA -1.256 53.737 54.840 0.255 0.000 0.819 207 L CB 1.762 43.969 42.059 0.247 0.000 1.339 207 L HN 0.072 nan 8.230 nan 0.000 0.420 208 R N 2.321 122.980 120.500 0.265 0.000 2.265 208 R HA 0.331 4.683 4.340 0.021 0.000 0.314 208 R C -2.425 173.906 176.300 0.051 0.000 1.053 208 R CA -1.646 54.558 56.100 0.173 0.000 0.931 208 R CB 0.774 31.121 30.300 0.078 0.000 1.024 208 R HN 0.257 nan 8.270 nan 0.000 0.457 209 P HA 0.072 nan 4.420 nan 0.000 0.281 209 P C -0.631 176.475 177.300 -0.322 0.000 1.252 209 P CA -0.111 62.637 63.100 -0.586 0.000 0.778 209 P CB 1.409 32.844 31.700 -0.442 0.000 0.895 210 V N 0.000 119.702 119.914 -0.353 0.000 2.409 210 V HA 0.000 4.133 4.120 0.021 0.000 0.244 210 V CA 0.000 62.185 62.300 -0.192 0.000 1.235 210 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556