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 2jkz_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDXXX XXXXXXXXXV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI PEQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.214 176.300 -0.143 0.000 2.045 5 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 5 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 6 K N 1.237 121.518 120.400 -0.198 0.000 2.126 6 K HA 0.432 4.752 4.320 -0.001 0.000 0.257 6 K C -0.073 176.166 176.600 -0.602 0.000 1.007 6 K CA -0.700 55.349 56.287 -0.397 0.000 0.928 6 K CB 0.830 33.004 32.500 -0.544 0.000 1.013 6 K HN 0.264 nan 8.250 nan 0.000 0.473 7 Q N 2.183 121.540 119.800 -0.738 0.000 2.368 7 Q HA 0.215 4.554 4.340 -0.001 0.000 0.263 7 Q C -1.291 174.304 176.000 -0.673 0.000 1.009 7 Q CA -0.414 54.992 55.803 -0.661 0.000 0.818 7 Q CB 0.990 29.217 28.738 -0.851 0.000 1.239 7 Q HN 0.421 nan 8.270 nan 0.000 0.464 8 Y N 2.538 122.638 120.300 -0.333 0.000 2.365 8 Y HA 0.259 4.809 4.550 -0.001 0.000 0.340 8 Y C 0.570 176.301 175.900 -0.283 0.000 1.016 8 Y CA -0.371 57.439 58.100 -0.484 0.000 1.196 8 Y CB 0.842 38.890 38.460 -0.686 0.000 1.167 8 Y HN 0.361 nan 8.280 nan 0.000 0.509 9 I N 3.465 123.999 120.570 -0.060 0.000 2.354 9 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 9 I C 0.284 176.462 176.117 0.101 0.000 0.989 9 I CA -0.666 60.658 61.300 0.039 0.000 1.188 9 I CB 1.419 39.410 38.000 -0.017 0.000 1.342 9 I HN 0.608 nan 8.210 nan 0.000 0.457 10 S N 5.112 120.863 115.700 0.085 0.000 2.632 10 S HA 0.312 4.781 4.470 -0.001 0.000 0.271 10 S C 1.002 175.642 174.600 0.067 0.000 1.260 10 S CA -0.231 58.015 58.200 0.076 0.000 1.010 10 S CB 1.099 64.355 63.200 0.093 0.000 0.965 10 S HN 0.437 nan 8.310 nan 0.000 0.534 11 Y N 1.934 122.296 120.300 0.103 0.000 2.097 11 Y HA -0.123 4.427 4.550 -0.001 0.000 0.282 11 Y C 2.484 178.482 175.900 0.163 0.000 1.152 11 Y CA 2.294 60.487 58.100 0.155 0.000 1.136 11 Y CB -1.049 37.491 38.460 0.134 0.000 0.975 11 Y HN 0.677 nan 8.280 nan 0.000 0.498 12 N N -0.017 118.845 118.700 0.270 0.000 2.258 12 N HA -0.211 4.528 4.740 -0.001 0.000 0.187 12 N C 1.691 177.280 175.510 0.131 0.000 1.012 12 N CA 1.210 54.354 53.050 0.155 0.000 0.870 12 N CB -0.395 38.128 38.487 0.061 0.000 0.977 12 N HN 0.401 nan 8.380 nan 0.000 0.434 13 N N 0.494 119.266 118.700 0.121 0.000 2.109 13 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 13 N C 1.464 177.084 175.510 0.183 0.000 1.034 13 N CA 1.086 54.191 53.050 0.091 0.000 0.846 13 N CB -0.102 38.470 38.487 0.141 0.000 1.010 13 N HN -0.009 nan 8.380 nan 0.000 0.425 14 V N 0.989 121.047 119.914 0.240 0.000 2.380 14 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 14 V C 2.302 178.570 176.094 0.289 0.000 1.063 14 V CA 2.116 64.581 62.300 0.274 0.000 1.055 14 V CB -1.016 31.031 31.823 0.372 0.000 0.657 14 V HN 0.466 nan 8.190 nan 0.000 0.455 15 H N -0.028 119.173 119.070 0.219 0.000 2.357 15 H HA -0.121 4.434 4.556 -0.001 0.000 0.301 15 H C 2.444 177.897 175.328 0.209 0.000 1.082 15 H CA 1.876 58.064 56.048 0.233 0.000 1.342 15 H CB 0.103 29.983 29.762 0.196 0.000 1.389 15 H HN 0.449 nan 8.280 nan 0.000 0.511 16 Q N -0.137 119.779 119.800 0.193 0.000 2.172 16 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 16 Q C 2.434 178.545 176.000 0.184 0.000 0.964 16 Q CA 0.850 56.671 55.803 0.030 0.000 0.855 16 Q CB 0.199 28.658 28.738 -0.464 0.000 0.918 16 Q HN 0.529 nan 8.270 nan 0.000 0.444 17 L N -0.074 121.316 121.223 0.278 0.000 2.017 17 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 17 L C 2.612 179.612 176.870 0.218 0.000 1.073 17 L CA 1.006 56.044 54.840 0.330 0.000 0.745 17 L CB -0.720 41.518 42.059 0.299 0.000 0.894 17 L HN 0.343 nan 8.230 nan 0.000 0.432 18 C N -0.578 118.838 119.300 0.194 0.000 2.413 18 C HA -0.218 4.241 4.460 -0.001 0.000 0.276 18 C C 2.899 177.821 174.990 -0.114 0.000 1.236 18 C CA 1.005 60.117 59.018 0.155 0.000 1.735 18 C CB -0.804 27.054 27.740 0.197 0.000 2.031 18 C HN 0.561 nan 8.230 nan 0.000 0.474 19 Q N 0.803 120.418 119.800 -0.309 0.000 2.014 19 Q HA -0.242 4.097 4.340 -0.001 0.000 0.207 19 Q C 2.279 177.975 176.000 -0.507 0.000 0.993 19 Q CA 3.245 58.482 55.803 -0.943 0.000 0.850 19 Q CB -0.165 28.089 28.738 -0.806 0.000 0.916 19 Q HN 0.665 nan 8.270 nan 0.000 0.417 20 V N -1.899 117.901 119.914 -0.190 0.000 2.343 20 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 20 V C 2.053 178.065 176.094 -0.137 0.000 1.051 20 V CA 2.142 64.382 62.300 -0.100 0.000 1.036 20 V CB -0.928 30.913 31.823 0.031 0.000 0.654 20 V HN 0.263 nan 8.190 nan 0.000 0.451 21 S N 1.072 116.686 115.700 -0.144 0.000 2.419 21 S HA 0.019 4.488 4.470 -0.001 0.000 0.233 21 S C 2.274 176.613 174.600 -0.435 0.000 1.016 21 S CA 1.366 59.410 58.200 -0.261 0.000 0.974 21 S CB -0.633 62.373 63.200 -0.324 0.000 0.786 21 S HN 0.974 nan 8.310 nan 0.000 0.492 22 A N 1.995 124.587 122.820 -0.381 0.000 1.917 22 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 22 A C 2.140 179.562 177.584 -0.269 0.000 1.182 22 A CA 1.479 53.315 52.037 -0.335 0.000 0.633 22 A CB -0.442 18.401 19.000 -0.261 0.000 0.819 22 A HN 0.325 nan 8.150 nan 0.000 0.448 23 E N 0.004 120.079 120.200 -0.208 0.000 2.007 23 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 23 E C 2.276 178.814 176.600 -0.102 0.000 0.999 23 E CA 1.248 57.572 56.400 -0.126 0.000 0.811 23 E CB -0.513 29.136 29.700 -0.086 0.000 0.762 23 E HN 0.649 nan 8.360 nan 0.000 0.450 24 R N 0.438 120.892 120.500 -0.077 0.000 2.103 24 R HA -0.117 4.223 4.340 -0.001 0.000 0.242 24 R C 2.591 178.887 176.300 -0.008 0.000 1.142 24 R CA 1.287 57.430 56.100 0.071 0.000 0.960 24 R CB -0.692 29.755 30.300 0.245 0.000 0.858 24 R HN 0.233 nan 8.270 nan 0.000 0.439 25 I N 1.159 121.411 120.570 -0.530 0.000 2.454 25 I HA -0.249 3.920 4.170 -0.001 0.000 0.254 25 I C 2.283 178.249 176.117 -0.252 0.000 1.156 25 I CA 1.212 62.010 61.300 -0.836 0.000 1.433 25 I CB -0.212 37.185 38.000 -1.005 0.000 1.082 25 I HN 0.165 nan 8.210 nan 0.000 0.432 26 K N 0.633 120.942 120.400 -0.151 0.000 2.360 26 K HA -0.172 4.147 4.320 -0.001 0.000 0.201 26 K C 1.666 178.279 176.600 0.021 0.000 1.046 26 K CA 0.873 57.129 56.287 -0.052 0.000 0.940 26 K CB -0.040 32.431 32.500 -0.048 0.000 0.748 26 K HN 0.400 nan 8.250 nan 0.000 0.465 27 N N 0.600 119.346 118.700 0.078 0.000 2.081 27 N HA -0.158 4.582 4.740 -0.001 0.000 0.191 27 N C 1.522 177.124 175.510 0.154 0.000 1.053 27 N CA 0.921 54.041 53.050 0.117 0.000 0.846 27 N CB -0.678 37.908 38.487 0.165 0.000 1.032 27 N HN 0.082 nan 8.380 nan 0.000 0.431 28 F N 2.107 122.122 119.950 0.107 0.000 2.229 28 F HA -0.268 4.258 4.527 -0.002 0.000 0.300 28 F C 0.782 176.599 175.800 0.029 0.000 1.043 28 F CA 1.382 59.446 58.000 0.106 0.000 1.339 28 F CB -0.124 38.993 39.000 0.195 0.000 1.076 28 F HN 0.089 nan 8.300 nan 0.000 0.518 29 K N 0.729 121.183 120.400 0.089 0.000 4.007 29 K HA -0.181 4.138 4.320 -0.001 0.000 0.279 29 K C -2.445 174.134 176.600 -0.035 0.000 0.919 29 K CA 0.257 56.539 56.287 -0.009 0.000 0.800 29 K CB -1.119 31.336 32.500 -0.076 0.000 1.572 29 K HN 0.220 nan 8.250 nan 0.000 0.443 30 P HA 0.018 nan 4.420 nan 0.000 0.268 30 P C -0.488 176.857 177.300 0.075 0.000 1.205 30 P CA 0.178 63.422 63.100 0.241 0.000 0.771 30 P CB 0.744 32.620 31.700 0.293 0.000 0.858 31 D N 1.182 121.614 120.400 0.054 0.000 2.355 31 D HA 0.171 4.811 4.640 -0.001 0.000 0.206 31 D C 0.464 176.802 176.300 0.064 0.000 1.010 31 D CA 0.633 54.647 54.000 0.022 0.000 0.875 31 D CB 0.079 40.867 40.800 -0.020 0.000 0.966 31 D HN 0.401 nan 8.370 nan 0.000 0.512 32 L N -2.817 118.465 121.223 0.099 0.000 2.710 32 L HA 0.521 4.860 4.340 -0.001 0.000 0.260 32 L C -1.736 175.218 176.870 0.141 0.000 0.993 32 L CA -1.089 53.837 54.840 0.144 0.000 0.877 32 L CB 1.794 43.970 42.059 0.196 0.000 1.461 32 L HN -0.319 nan 8.230 nan 0.000 0.413 33 I N 2.114 122.768 120.570 0.141 0.000 2.474 33 I HA 0.512 4.681 4.170 -0.001 0.000 0.294 33 I C -0.705 175.483 176.117 0.118 0.000 1.005 33 I CA -0.558 60.790 61.300 0.080 0.000 1.113 33 I CB 2.263 40.250 38.000 -0.022 0.000 1.289 33 I HN 0.457 nan 8.210 nan 0.000 0.436 34 I N 5.208 125.824 120.570 0.076 0.000 2.382 34 I HA 0.493 4.662 4.170 -0.001 0.000 0.286 34 I C 0.020 176.122 176.117 -0.024 0.000 1.002 34 I CA -0.479 60.850 61.300 0.047 0.000 1.135 34 I CB 1.808 39.819 38.000 0.019 0.000 1.288 34 I HN 0.602 nan 8.210 nan 0.000 0.448 35 A N 7.796 130.582 122.820 -0.057 0.000 2.292 35 A HA 0.694 5.013 4.320 -0.001 0.000 0.319 35 A C -0.373 177.185 177.584 -0.043 0.000 1.206 35 A CA -0.498 51.492 52.037 -0.077 0.000 0.835 35 A CB 0.512 19.425 19.000 -0.144 0.000 1.164 35 A HN 0.703 nan 8.150 nan 0.000 0.505 36 I N 3.310 123.853 120.570 -0.045 0.000 2.322 36 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 36 I C 1.230 177.342 176.117 -0.008 0.000 1.060 36 I CA 0.727 62.014 61.300 -0.021 0.000 1.309 36 I CB 0.097 38.088 38.000 -0.014 0.000 1.415 36 I HN 1.087 nan 8.210 nan 0.000 0.492 37 G N 4.696 113.505 108.800 0.015 0.000 2.749 37 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 37 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 37 G C 0.800 175.701 174.900 0.002 0.000 1.364 37 G CA -0.125 44.983 45.100 0.014 0.000 0.888 37 G HN 0.865 nan 8.290 nan 0.000 0.566 38 G N -0.516 108.259 108.800 -0.042 0.000 2.464 38 G HA2 0.321 4.280 3.960 -0.001 0.000 0.217 38 G HA3 0.321 4.280 3.960 -0.001 0.000 0.217 38 G C 1.897 176.669 174.900 -0.215 0.000 1.138 38 G CA 1.699 46.727 45.100 -0.119 0.000 0.793 38 G HN 1.804 nan 8.290 nan 0.000 0.539 39 G N 1.024 109.730 108.800 -0.157 0.000 2.476 39 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.218 39 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.218 39 G C 1.708 176.446 174.900 -0.271 0.000 1.164 39 G CA 1.385 46.370 45.100 -0.193 0.000 0.768 39 G HN 0.552 nan 8.290 nan 0.000 0.560 40 G N -0.511 108.188 108.800 -0.169 0.000 2.551 40 G HA2 0.027 3.986 3.960 -0.001 0.000 0.216 40 G HA3 0.027 3.986 3.960 -0.001 0.000 0.216 40 G C 1.496 176.307 174.900 -0.149 0.000 1.137 40 G CA 0.521 45.514 45.100 -0.178 0.000 0.798 40 G HN 0.316 nan 8.290 nan 0.000 0.536 41 F N 1.527 121.327 119.950 -0.250 0.000 2.075 41 F HA 0.023 4.549 4.527 -0.001 0.000 0.297 41 F C 2.474 178.120 175.800 -0.258 0.000 1.113 41 F CA 1.014 58.882 58.000 -0.220 0.000 1.218 41 F CB -0.252 38.628 39.000 -0.201 0.000 0.984 41 F HN 0.064 nan 8.300 nan 0.000 0.472 42 I N 1.285 121.828 120.570 -0.045 0.000 2.113 42 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 42 I C -0.444 175.594 176.117 -0.131 0.000 1.064 42 I CA 1.937 63.136 61.300 -0.167 0.000 1.320 42 I CB -1.871 35.739 38.000 -0.651 0.000 1.028 42 I HN 0.160 nan 8.210 nan 0.000 0.406 43 P HA -0.146 nan 4.420 nan 0.000 0.217 43 P C 1.412 178.690 177.300 -0.037 0.000 1.151 43 P CA 1.963 65.026 63.100 -0.062 0.000 0.828 43 P CB -0.006 31.617 31.700 -0.128 0.000 0.788 44 A N 0.842 123.584 122.820 -0.130 0.000 1.883 44 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 44 A C 2.542 180.005 177.584 -0.202 0.000 1.186 44 A CA 2.337 54.277 52.037 -0.161 0.000 0.624 44 A CB -1.302 17.513 19.000 -0.308 0.000 0.822 44 A HN 0.065 nan 8.150 nan 0.000 0.444 45 R N 0.257 120.600 120.500 -0.262 0.000 2.091 45 R HA -0.057 4.282 4.340 -0.001 0.000 0.238 45 R C 1.779 178.014 176.300 -0.108 0.000 1.136 45 R CA 1.957 57.942 56.100 -0.191 0.000 0.959 45 R CB -0.797 29.479 30.300 -0.040 0.000 0.856 45 R HN 0.576 nan 8.270 nan 0.000 0.437 46 I N 0.150 120.681 120.570 -0.064 0.000 2.142 46 I HA -0.261 3.909 4.170 -0.001 0.000 0.240 46 I C 2.202 178.258 176.117 -0.101 0.000 1.078 46 I CA 0.900 62.147 61.300 -0.089 0.000 1.343 46 I CB -0.441 37.539 38.000 -0.033 0.000 1.046 46 I HN 0.239 nan 8.210 nan 0.000 0.405 47 L N 1.486 122.712 121.223 0.006 0.000 2.089 47 L HA -0.285 4.055 4.340 -0.001 0.000 0.213 47 L C 2.617 179.476 176.870 -0.018 0.000 1.079 47 L CA 2.014 56.884 54.840 0.050 0.000 0.758 47 L CB -0.956 41.135 42.059 0.053 0.000 0.891 47 L HN 0.314 nan 8.230 nan 0.000 0.433 48 R N -0.892 119.558 120.500 -0.084 0.000 2.070 48 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 48 R C 2.128 178.358 176.300 -0.117 0.000 1.137 48 R CA 2.176 58.217 56.100 -0.098 0.000 0.945 48 R CB -0.364 29.862 30.300 -0.123 0.000 0.845 48 R HN 0.317 nan 8.270 nan 0.000 0.430 49 T N 0.597 115.029 114.554 -0.203 0.000 2.721 49 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 49 T C 1.248 175.770 174.700 -0.297 0.000 1.038 49 T CA 1.763 63.684 62.100 -0.299 0.000 1.145 49 T CB -0.270 68.321 68.868 -0.461 0.000 0.858 49 T HN 0.196 nan 8.240 nan 0.000 0.459 50 F N 0.372 120.275 119.950 -0.077 0.000 2.512 50 F HA 0.278 4.804 4.527 -0.001 0.000 0.296 50 F C 1.826 177.579 175.800 -0.079 0.000 1.110 50 F CA 0.176 58.130 58.000 -0.077 0.000 1.446 50 F CB -0.412 38.525 39.000 -0.105 0.000 1.092 50 F HN 0.112 nan 8.300 nan 0.000 0.554 51 L N -0.286 120.976 121.223 0.066 0.000 2.599 51 L HA 0.019 4.358 4.340 -0.001 0.000 0.230 51 L C 0.695 177.563 176.870 -0.003 0.000 1.141 51 L CA 0.023 54.869 54.840 0.009 0.000 0.877 51 L CB -0.415 41.626 42.059 -0.029 0.000 1.009 51 L HN -0.164 nan 8.230 nan 0.000 0.447 52 K N 2.243 122.638 120.400 -0.008 0.000 2.383 52 K HA 0.101 4.420 4.320 -0.001 0.000 0.286 52 K C -0.377 176.221 176.600 -0.004 0.000 1.051 52 K CA 0.480 56.757 56.287 -0.017 0.000 0.974 52 K CB 0.313 32.792 32.500 -0.035 0.000 0.968 52 K HN 0.068 nan 8.250 nan 0.000 0.475 53 E N 6.317 126.513 120.200 -0.007 0.000 2.176 53 E HA 0.257 4.606 4.350 -0.001 0.000 0.267 53 E C -2.308 174.288 176.600 -0.006 0.000 0.893 53 E CA -2.363 54.036 56.400 -0.003 0.000 0.761 53 E CB 1.274 30.972 29.700 -0.003 0.000 1.133 53 E HN 0.575 nan 8.360 nan 0.000 0.409 54 P HA -0.229 nan 4.420 nan 0.000 0.260 54 P C 0.821 178.117 177.300 -0.007 0.000 1.147 54 P CA 1.496 64.592 63.100 -0.005 0.000 0.758 54 P CB 0.477 32.176 31.700 -0.003 0.000 0.744 55 G N 2.362 111.157 108.800 -0.009 0.000 2.900 55 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.223 55 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.223 55 G C 0.052 174.946 174.900 -0.010 0.000 1.293 55 G CA 0.107 45.202 45.100 -0.009 0.000 0.792 55 G HN 0.607 nan 8.290 nan 0.000 0.527 56 V N 5.254 125.162 119.914 -0.010 0.000 2.509 56 V HA 0.322 4.441 4.120 -0.001 0.000 0.297 56 V C -0.668 175.418 176.094 -0.013 0.000 1.014 56 V CA -0.251 62.043 62.300 -0.011 0.000 1.127 56 V CB 0.458 32.274 31.823 -0.011 0.000 0.925 56 V HN 0.561 nan 8.190 nan 0.000 0.480 57 P HA 0.045 nan 4.420 nan 0.000 0.267 57 P C -0.039 177.250 177.300 -0.018 0.000 1.200 57 P CA -0.101 62.991 63.100 -0.014 0.000 0.772 57 P CB 0.195 31.889 31.700 -0.010 0.000 0.855 58 T N 3.453 117.992 114.554 -0.026 0.000 2.888 58 T HA 0.145 4.494 4.350 -0.001 0.000 0.301 58 T C 0.906 175.585 174.700 -0.035 0.000 1.001 58 T CA -0.361 61.718 62.100 -0.036 0.000 1.147 58 T CB 0.089 68.928 68.868 -0.048 0.000 0.931 58 T HN 0.392 nan 8.240 nan 0.000 0.541 59 I N 2.669 123.220 120.570 -0.033 0.000 2.815 59 I HA 0.055 4.224 4.170 -0.001 0.000 0.291 59 I C 0.626 176.715 176.117 -0.046 0.000 1.209 59 I CA -0.243 61.044 61.300 -0.021 0.000 1.431 59 I CB 0.425 38.416 38.000 -0.015 0.000 1.351 59 I HN 0.572 nan 8.210 nan 0.000 0.585 60 R N 7.033 127.523 120.500 -0.017 0.000 2.459 60 R HA 0.573 4.912 4.340 -0.001 0.000 0.281 60 R C -0.839 175.373 176.300 -0.146 0.000 1.050 60 R CA -0.520 55.511 56.100 -0.115 0.000 1.055 60 R CB 1.155 31.404 30.300 -0.086 0.000 1.045 60 R HN 0.587 nan 8.270 nan 0.000 0.495 61 I N 3.265 123.622 120.570 -0.354 0.000 2.389 61 I HA 0.281 4.450 4.170 -0.001 0.000 0.288 61 I C -1.006 174.839 176.117 -0.454 0.000 0.999 61 I CA -0.557 60.550 61.300 -0.322 0.000 1.129 61 I CB 1.177 38.897 38.000 -0.467 0.000 1.288 61 I HN 0.367 nan 8.210 nan 0.000 0.444 62 F N 4.951 124.826 119.950 -0.126 0.000 2.426 62 F HA 0.615 5.141 4.527 -0.001 0.000 0.348 62 F C 0.621 176.358 175.800 -0.105 0.000 1.124 62 F CA -0.608 57.332 58.000 -0.099 0.000 1.008 62 F CB 1.581 40.510 39.000 -0.117 0.000 1.139 62 F HN 0.390 nan 8.300 nan 0.000 0.452 63 A N 5.255 128.133 122.820 0.097 0.000 2.310 63 A HA 0.855 5.174 4.320 -0.001 0.000 0.299 63 A C -0.431 177.149 177.584 -0.008 0.000 1.147 63 A CA -0.494 51.601 52.037 0.096 0.000 0.818 63 A CB 0.385 19.516 19.000 0.218 0.000 1.096 63 A HN 0.832 nan 8.150 nan 0.000 0.495 64 I N -0.569 119.969 120.570 -0.054 0.000 2.802 64 I HA 0.650 4.819 4.170 -0.001 0.000 0.298 64 I C -1.514 174.613 176.117 0.017 0.000 1.176 64 I CA -0.999 60.232 61.300 -0.115 0.000 1.025 64 I CB 1.998 39.716 38.000 -0.470 0.000 1.243 64 I HN 0.296 nan 8.210 nan 0.000 0.424 65 I N 5.714 126.358 120.570 0.124 0.000 2.433 65 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 65 I C -0.745 175.514 176.117 0.237 0.000 1.001 65 I CA -0.713 60.671 61.300 0.140 0.000 1.119 65 I CB 1.788 39.854 38.000 0.110 0.000 1.289 65 I HN 0.614 nan 8.210 nan 0.000 0.438 66 L N 5.050 126.382 121.223 0.182 0.000 2.376 66 L HA 0.473 4.813 4.340 -0.001 0.000 0.275 66 L C -0.518 176.375 176.870 0.038 0.000 0.987 66 L CA -0.076 54.873 54.840 0.181 0.000 0.828 66 L CB 1.684 43.892 42.059 0.248 0.000 1.249 66 L HN 0.548 nan 8.230 nan 0.000 0.409 67 S N 5.826 121.503 115.700 -0.038 0.000 2.437 67 S HA 0.602 5.071 4.470 -0.001 0.000 0.305 67 S C -0.509 173.848 174.600 -0.405 0.000 1.109 67 S CA -0.498 57.556 58.200 -0.243 0.000 1.099 67 S CB 1.193 64.249 63.200 -0.240 0.000 1.004 67 S HN 0.434 nan 8.310 nan 0.000 0.475 68 L N 4.172 125.106 121.223 -0.483 0.000 2.305 68 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 68 L C -1.235 175.339 176.870 -0.492 0.000 1.013 68 L CA -0.674 53.921 54.840 -0.409 0.000 0.819 68 L CB 0.736 42.651 42.059 -0.241 0.000 1.227 68 L HN 0.623 nan 8.230 nan 0.000 0.417 69 Y N 1.203 121.458 120.300 -0.075 0.000 2.587 69 Y HA 0.566 5.115 4.550 -0.001 0.000 0.337 69 Y C 0.306 176.176 175.900 -0.050 0.000 1.065 69 Y CA -0.664 57.408 58.100 -0.046 0.000 1.126 69 Y CB 1.964 40.401 38.460 -0.038 0.000 1.279 69 Y HN 0.531 nan 8.280 nan 0.000 0.489 70 E N -0.396 119.897 120.200 0.156 0.000 2.417 70 E HA 0.375 4.724 4.350 -0.001 0.000 0.200 70 E C -1.415 175.222 176.600 0.061 0.000 0.791 70 E CA -0.664 55.782 56.400 0.076 0.000 0.911 70 E CB 1.630 31.363 29.700 0.055 0.000 1.936 70 E HN 0.694 nan 8.360 nan 0.000 0.395 85 K N 2.896 123.243 120.400 -0.089 0.000 2.413 85 K HA 0.803 5.122 4.320 -0.001 0.000 0.257 85 K C -0.951 175.602 176.600 -0.078 0.000 0.946 85 K CA -0.497 55.771 56.287 -0.031 0.000 0.823 85 K CB 1.917 34.467 32.500 0.083 0.000 1.109 85 K HN 0.913 nan 8.250 nan 0.000 0.427 86 V N 0.694 120.542 119.914 -0.109 0.000 2.612 86 V HA 0.774 4.894 4.120 -0.001 0.000 0.301 86 V C -0.517 175.552 176.094 -0.041 0.000 1.046 86 V CA -0.591 61.631 62.300 -0.130 0.000 0.946 86 V CB 1.505 33.236 31.823 -0.153 0.000 1.003 86 V HN 0.741 nan 8.190 nan 0.000 0.459 87 S N 3.168 118.848 115.700 -0.034 0.000 2.776 87 S HA 0.467 4.936 4.470 -0.001 0.000 0.284 87 S C -0.238 174.340 174.600 -0.037 0.000 1.160 87 S CA -0.826 57.380 58.200 0.010 0.000 1.051 87 S CB 0.979 64.297 63.200 0.197 0.000 1.037 87 S HN 0.853 nan 8.310 nan 0.000 0.485 88 R N 3.803 124.218 120.500 -0.140 0.000 2.878 88 R HA 0.119 4.458 4.340 -0.001 0.000 0.239 88 R C 0.988 177.325 176.300 0.061 0.000 1.515 88 R CA -0.035 55.974 56.100 -0.151 0.000 1.210 88 R CB -0.460 29.544 30.300 -0.494 0.000 1.209 88 R HN 0.631 nan 8.270 nan 0.000 0.610 89 T N 1.017 115.648 114.554 0.128 0.000 2.720 89 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 89 T C 0.645 175.435 174.700 0.151 0.000 1.037 89 T CA 1.392 63.568 62.100 0.127 0.000 1.144 89 T CB 0.103 69.042 68.868 0.118 0.000 0.864 89 T HN 0.494 nan 8.240 nan 0.000 0.444 90 Q N -0.820 119.119 119.800 0.232 0.000 2.263 90 Q HA 0.328 4.668 4.340 -0.001 0.000 0.262 90 Q C -1.778 174.434 176.000 0.353 0.000 0.984 90 Q CA -0.370 55.562 55.803 0.215 0.000 0.813 90 Q CB 2.484 31.297 28.738 0.125 0.000 1.299 90 Q HN 0.396 nan 8.270 nan 0.000 0.428 91 W N 3.820 125.115 121.300 -0.009 0.000 2.967 91 W HA 0.538 5.197 4.660 -0.002 0.000 0.342 91 W C -0.877 175.582 176.519 -0.100 0.000 1.162 91 W CA -0.959 56.361 57.345 -0.042 0.000 1.085 91 W CB 1.262 30.697 29.460 -0.041 0.000 1.460 91 W HN 0.513 nan 8.180 nan 0.000 0.584 92 I N 2.716 123.029 120.570 -0.429 0.000 2.379 92 I HA -0.045 4.124 4.170 -0.001 0.000 0.290 92 I C 0.589 176.404 176.117 -0.504 0.000 1.063 92 I CA 0.409 61.407 61.300 -0.502 0.000 1.351 92 I CB 0.339 37.800 38.000 -0.899 0.000 1.410 92 I HN 0.123 nan 8.210 nan 0.000 0.505 93 D N 7.274 127.550 120.400 -0.207 0.000 2.551 93 D HA -0.017 4.622 4.640 -0.001 0.000 0.223 93 D C 0.921 177.182 176.300 -0.066 0.000 1.144 93 D CA -0.222 53.726 54.000 -0.087 0.000 1.025 93 D CB 0.285 41.092 40.800 0.012 0.000 1.085 93 D HN 0.426 nan 8.370 nan 0.000 0.506 94 Y N 1.159 121.493 120.300 0.057 0.000 2.173 94 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 94 Y C 2.293 178.214 175.900 0.034 0.000 1.192 94 Y CA 0.903 59.012 58.100 0.015 0.000 1.176 94 Y CB -0.249 38.218 38.460 0.011 0.000 0.969 94 Y HN 0.338 nan 8.280 nan 0.000 0.519 95 E N 0.164 120.479 120.200 0.191 0.000 1.995 95 E HA -0.277 4.072 4.350 -0.001 0.000 0.207 95 E C 2.248 178.905 176.600 0.096 0.000 1.016 95 E CA 1.427 57.902 56.400 0.125 0.000 0.865 95 E CB -0.713 29.047 29.700 0.101 0.000 0.797 95 E HN 0.443 nan 8.360 nan 0.000 0.491 96 Q N 0.456 120.304 119.800 0.079 0.000 2.234 96 Q HA -0.133 4.207 4.340 -0.001 0.000 0.206 96 Q C 2.114 178.162 176.000 0.079 0.000 0.980 96 Q CA 1.198 57.041 55.803 0.067 0.000 0.869 96 Q CB -0.262 28.509 28.738 0.054 0.000 0.912 96 Q HN 0.331 nan 8.270 nan 0.000 0.436 97 C N 0.824 120.185 119.300 0.102 0.000 2.495 97 C HA 0.124 4.583 4.460 -0.001 0.000 0.275 97 C C 0.651 175.725 174.990 0.140 0.000 1.392 97 C CA 0.030 59.133 59.018 0.143 0.000 1.766 97 C CB -0.506 27.362 27.740 0.213 0.000 1.933 97 C HN 0.515 nan 8.230 nan 0.000 0.519 98 K N -0.539 119.931 120.400 0.117 0.000 3.393 98 K HA -0.218 4.101 4.320 -0.001 0.000 0.272 98 K C -0.807 175.853 176.600 0.100 0.000 1.004 98 K CA 0.023 56.368 56.287 0.096 0.000 0.764 98 K CB -1.365 31.180 32.500 0.074 0.000 1.373 98 K HN 0.366 nan 8.250 nan 0.000 0.458 99 L N 1.150 122.441 121.223 0.113 0.000 2.313 99 L HA 0.420 4.759 4.340 -0.001 0.000 0.283 99 L C -0.705 176.179 176.870 0.023 0.000 1.013 99 L CA -0.158 54.721 54.840 0.066 0.000 0.816 99 L CB 1.639 43.692 42.059 -0.011 0.000 1.236 99 L HN 0.155 nan 8.230 nan 0.000 0.419 100 D N 3.434 123.816 120.400 -0.029 0.000 2.453 100 D HA 0.290 4.929 4.640 -0.001 0.000 0.238 100 D C 0.487 176.722 176.300 -0.110 0.000 1.088 100 D CA -0.356 53.598 54.000 -0.077 0.000 0.854 100 D CB 1.070 41.841 40.800 -0.048 0.000 1.076 100 D HN 0.446 nan 8.370 nan 0.000 0.533 101 L N 3.085 124.207 121.223 -0.169 0.000 2.465 101 L HA 0.111 4.450 4.340 -0.001 0.000 0.224 101 L C 0.428 177.208 176.870 -0.150 0.000 1.145 101 L CA 0.482 55.224 54.840 -0.164 0.000 0.834 101 L CB -0.345 41.609 42.059 -0.176 0.000 0.944 101 L HN 0.374 nan 8.230 nan 0.000 0.451 102 V N 0.963 120.804 119.914 -0.122 0.000 2.485 102 V HA 0.306 4.425 4.120 -0.001 0.000 0.287 102 V C 1.512 177.548 176.094 -0.096 0.000 1.022 102 V CA 0.536 62.776 62.300 -0.099 0.000 1.067 102 V CB -0.144 31.634 31.823 -0.075 0.000 0.967 102 V HN 0.634 nan 8.190 nan 0.000 0.479 103 G N 3.735 112.473 108.800 -0.104 0.000 2.179 103 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.257 103 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.257 103 G C 0.182 175.007 174.900 -0.124 0.000 1.010 103 G CA 0.219 45.258 45.100 -0.103 0.000 0.736 103 G HN 0.560 nan 8.290 nan 0.000 0.513 104 K N -0.216 120.092 120.400 -0.153 0.000 2.258 104 K HA 0.411 4.730 4.320 -0.001 0.000 0.236 104 K C -0.093 176.375 176.600 -0.219 0.000 1.008 104 K CA -0.914 55.279 56.287 -0.157 0.000 0.869 104 K CB 0.993 33.416 32.500 -0.127 0.000 1.171 104 K HN 0.259 nan 8.250 nan 0.000 0.447 105 N N 0.512 119.088 118.700 -0.206 0.000 2.511 105 N HA 0.227 4.967 4.740 -0.001 0.000 0.249 105 N C -0.990 174.561 175.510 0.069 0.000 0.971 105 N CA -0.450 52.446 53.050 -0.257 0.000 0.938 105 N CB 1.434 39.522 38.487 -0.665 0.000 1.131 105 N HN 0.091 nan 8.380 nan 0.000 0.505 106 V N 2.785 122.741 119.914 0.069 0.000 2.439 106 V HA 0.323 4.442 4.120 -0.001 0.000 0.282 106 V C -0.089 176.209 176.094 0.339 0.000 1.039 106 V CA -0.710 61.688 62.300 0.163 0.000 0.913 106 V CB 1.320 33.144 31.823 0.002 0.000 0.983 106 V HN 0.445 nan 8.190 nan 0.000 0.460 107 L N 6.645 127.992 121.223 0.206 0.000 2.298 107 L HA 0.592 4.931 4.340 -0.001 0.000 0.284 107 L C -0.397 176.510 176.870 0.061 0.000 1.013 107 L CA 0.098 54.941 54.840 0.005 0.000 0.824 107 L CB 0.962 42.961 42.059 -0.100 0.000 1.221 107 L HN 0.526 nan 8.230 nan 0.000 0.418 108 I N 5.882 126.492 120.570 0.068 0.000 2.371 108 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 108 I C -0.476 175.641 176.117 -0.000 0.000 1.028 108 I CA -0.547 60.779 61.300 0.044 0.000 1.345 108 I CB 1.306 39.333 38.000 0.044 0.000 1.407 108 I HN 0.314 nan 8.210 nan 0.000 0.501 109 V N 5.211 125.105 119.914 -0.034 0.000 2.680 109 V HA 0.580 4.699 4.120 -0.001 0.000 0.309 109 V C -0.761 175.247 176.094 -0.142 0.000 1.052 109 V CA -0.451 61.793 62.300 -0.094 0.000 0.908 109 V CB 2.219 33.997 31.823 -0.075 0.000 1.001 109 V HN 0.747 nan 8.190 nan 0.000 0.431 110 D N 0.615 120.878 120.400 -0.227 0.000 2.706 110 D HA 0.205 4.844 4.640 -0.001 0.000 0.227 110 D C 0.728 176.845 176.300 -0.305 0.000 1.233 110 D CA -0.347 53.531 54.000 -0.204 0.000 0.768 110 D CB 1.647 42.374 40.800 -0.120 0.000 1.490 110 D HN 0.582 nan 8.370 nan 0.000 0.458 111 E N 1.606 121.625 120.200 -0.302 0.000 2.051 111 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 111 E C 0.189 176.566 176.600 -0.372 0.000 0.991 111 E CA 1.022 57.173 56.400 -0.416 0.000 0.799 111 E CB 0.113 29.480 29.700 -0.554 0.000 0.748 111 E HN 0.131 nan 8.360 nan 0.000 0.449 112 V N 1.052 120.828 119.914 -0.230 0.000 2.925 112 V HA 0.277 4.396 4.120 -0.001 0.000 0.311 112 V C -1.821 174.243 176.094 -0.050 0.000 1.104 112 V CA -0.836 61.395 62.300 -0.114 0.000 0.954 112 V CB 2.086 33.894 31.823 -0.025 0.000 1.022 112 V HN 0.213 nan 8.190 nan 0.000 0.427 113 D N 3.713 124.108 120.400 -0.009 0.000 2.412 113 D HA 0.284 4.923 4.640 -0.001 0.000 0.224 113 D C 0.022 176.351 176.300 0.050 0.000 1.093 113 D CA 0.145 54.172 54.000 0.045 0.000 0.850 113 D CB 1.964 42.831 40.800 0.112 0.000 1.046 113 D HN 0.756 nan 8.370 nan 0.000 0.507 114 D N 1.615 122.049 120.400 0.056 0.000 2.628 114 D HA -0.066 4.573 4.640 -0.001 0.000 0.258 114 D C 1.590 177.933 176.300 0.070 0.000 1.165 114 D CA 1.217 55.258 54.000 0.068 0.000 0.991 114 D CB 0.488 41.338 40.800 0.084 0.000 1.104 114 D HN 0.398 nan 8.370 nan 0.000 0.438 115 T N -2.630 111.968 114.554 0.073 0.000 3.054 115 T HA 0.277 4.626 4.350 -0.001 0.000 0.255 115 T C 1.190 175.921 174.700 0.051 0.000 1.035 115 T CA 0.405 62.541 62.100 0.060 0.000 0.941 115 T CB 0.281 69.189 68.868 0.066 0.000 1.026 115 T HN 0.312 nan 8.240 nan 0.000 0.533 116 R N -0.273 120.267 120.500 0.067 0.000 3.943 116 R HA -0.261 4.078 4.340 -0.001 0.000 0.459 116 R C 1.294 177.650 176.300 0.093 0.000 0.939 116 R CA 1.831 57.976 56.100 0.075 0.000 1.515 116 R CB -2.448 27.880 30.300 0.046 0.000 2.164 116 R HN 0.469 nan 8.270 nan 0.000 0.516 117 T N -0.499 114.112 114.554 0.094 0.000 2.592 117 T HA -0.278 4.071 4.350 -0.001 0.000 0.267 117 T C 1.509 176.367 174.700 0.263 0.000 1.060 117 T CA 2.345 64.541 62.100 0.160 0.000 1.167 117 T CB -0.506 68.467 68.868 0.174 0.000 0.863 117 T HN 0.502 nan 8.240 nan 0.000 0.431 118 T N 2.151 116.823 114.554 0.197 0.000 2.607 118 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 118 T C 1.965 176.770 174.700 0.176 0.000 1.049 118 T CA 1.320 63.534 62.100 0.189 0.000 1.162 118 T CB -0.583 68.354 68.868 0.114 0.000 0.863 118 T HN 0.132 nan 8.240 nan 0.000 0.424 119 L N 0.184 121.481 121.223 0.123 0.000 2.131 119 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 119 L C 2.248 179.148 176.870 0.050 0.000 1.092 119 L CA 1.565 56.456 54.840 0.085 0.000 0.759 119 L CB -0.947 41.166 42.059 0.091 0.000 0.903 119 L HN 0.380 nan 8.230 nan 0.000 0.435 120 H N -1.066 117.974 119.070 -0.050 0.000 2.265 120 H HA -0.265 4.290 4.556 -0.002 0.000 0.295 120 H C 2.093 177.270 175.328 -0.251 0.000 1.084 120 H CA 2.324 58.246 56.048 -0.209 0.000 1.261 120 H CB -0.255 29.274 29.762 -0.388 0.000 1.360 120 H HN 0.301 nan 8.280 nan 0.000 0.487 121 Y N -0.249 120.092 120.300 0.069 0.000 2.263 121 Y HA 0.009 4.558 4.550 -0.001 0.000 0.292 121 Y C 2.773 178.681 175.900 0.012 0.000 1.130 121 Y CA 0.861 58.975 58.100 0.022 0.000 1.179 121 Y CB -0.783 37.734 38.460 0.096 0.000 0.998 121 Y HN 0.401 nan 8.280 nan 0.000 0.532 122 A N 0.128 123.055 122.820 0.178 0.000 1.883 122 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 122 A C 2.206 179.798 177.584 0.013 0.000 1.186 122 A CA 1.894 54.021 52.037 0.151 0.000 0.624 122 A CB -1.140 17.920 19.000 0.100 0.000 0.822 122 A HN 0.410 nan 8.150 nan 0.000 0.444 123 L N 0.104 121.257 121.223 -0.116 0.000 1.976 123 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 123 L C 2.611 179.298 176.870 -0.304 0.000 1.071 123 L CA 2.793 57.450 54.840 -0.305 0.000 0.746 123 L CB -1.132 40.763 42.059 -0.275 0.000 0.890 123 L HN 0.430 nan 8.230 nan 0.000 0.432 124 S N -0.571 114.983 115.700 -0.244 0.000 2.404 124 S HA -0.304 4.166 4.470 -0.001 0.000 0.230 124 S C 1.965 176.535 174.600 -0.049 0.000 1.046 124 S CA 1.903 59.998 58.200 -0.175 0.000 1.135 124 S CB -0.613 62.477 63.200 -0.183 0.000 1.056 124 S HN 0.625 nan 8.310 nan 0.000 0.426 125 E N 1.084 121.316 120.200 0.053 0.000 2.097 125 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 125 E C 2.219 178.947 176.600 0.212 0.000 1.000 125 E CA 1.261 57.733 56.400 0.120 0.000 0.804 125 E CB -0.631 29.155 29.700 0.142 0.000 0.740 125 E HN 0.605 nan 8.360 nan 0.000 0.454 126 L N 0.673 122.008 121.223 0.188 0.000 2.141 126 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 126 L C 2.347 179.278 176.870 0.102 0.000 1.094 126 L CA 0.982 55.928 54.840 0.177 0.000 0.763 126 L CB -0.322 41.712 42.059 -0.041 0.000 0.908 126 L HN 0.124 nan 8.230 nan 0.000 0.437 127 E N 0.190 120.342 120.200 -0.080 0.000 2.106 127 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 127 E C 2.132 178.795 176.600 0.104 0.000 0.984 127 E CA 0.879 57.312 56.400 0.055 0.000 0.806 127 E CB 0.089 29.767 29.700 -0.036 0.000 0.750 127 E HN 0.451 nan 8.360 nan 0.000 0.458 128 K N 0.867 121.310 120.400 0.072 0.000 2.032 128 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 128 K C 1.803 178.452 176.600 0.080 0.000 1.048 128 K CA 1.419 57.745 56.287 0.066 0.000 0.927 128 K CB -0.093 32.438 32.500 0.052 0.000 0.712 128 K HN 0.088 nan 8.250 nan 0.000 0.441 129 D N 0.725 121.203 120.400 0.131 0.000 2.149 129 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 129 D C 1.853 178.139 176.300 -0.022 0.000 0.990 129 D CA 1.406 55.464 54.000 0.096 0.000 0.839 129 D CB -0.108 40.835 40.800 0.239 0.000 0.948 129 D HN 0.244 nan 8.370 nan 0.000 0.460 130 A N 1.412 124.267 122.820 0.058 0.000 1.832 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.214 130 A C 2.398 179.985 177.584 0.005 0.000 1.200 130 A CA 2.273 54.324 52.037 0.024 0.000 0.610 130 A CB -0.958 18.129 19.000 0.145 0.000 0.842 130 A HN 0.225 nan 8.150 nan 0.000 0.444 131 A N -0.651 122.194 122.820 0.041 0.000 1.986 131 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 131 A C 2.027 179.614 177.584 0.006 0.000 1.171 131 A CA 1.927 53.978 52.037 0.024 0.000 0.640 131 A CB -0.510 18.511 19.000 0.036 0.000 0.811 131 A HN 0.685 nan 8.150 nan 0.000 0.451 132 E N -0.905 119.298 120.200 0.004 0.000 2.299 132 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 132 E C 2.022 178.610 176.600 -0.021 0.000 0.998 132 E CA 0.611 57.011 56.400 -0.001 0.000 0.851 132 E CB -0.070 29.636 29.700 0.011 0.000 0.795 132 E HN 0.785 nan 8.360 nan 0.000 0.492 133 Q N -0.267 119.502 119.800 -0.050 0.000 2.096 133 Q HA -0.030 4.309 4.340 -0.001 0.000 0.197 133 Q C 2.097 178.067 176.000 -0.050 0.000 0.964 133 Q CA 0.947 56.705 55.803 -0.076 0.000 0.838 133 Q CB 0.040 28.686 28.738 -0.153 0.000 0.906 133 Q HN 0.286 nan 8.270 nan 0.000 0.444 134 A N 1.479 124.273 122.820 -0.042 0.000 1.883 134 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 134 A C 1.893 179.465 177.584 -0.019 0.000 1.186 134 A CA 1.690 53.709 52.037 -0.030 0.000 0.624 134 A CB -0.358 18.629 19.000 -0.022 0.000 0.822 134 A HN 0.213 nan 8.150 nan 0.000 0.444 135 K N -0.533 119.859 120.400 -0.013 0.000 1.978 135 K HA -0.114 4.205 4.320 -0.001 0.000 0.214 135 K C 2.322 178.917 176.600 -0.008 0.000 1.049 135 K CA 1.239 57.522 56.287 -0.007 0.000 0.939 135 K CB -0.521 31.978 32.500 -0.002 0.000 0.721 135 K HN 0.415 nan 8.250 nan 0.000 0.441 136 A N 1.582 124.397 122.820 -0.008 0.000 2.023 136 A HA -0.269 4.050 4.320 -0.001 0.000 0.223 136 A C 1.962 179.542 177.584 -0.008 0.000 1.180 136 A CA 2.045 54.078 52.037 -0.006 0.000 0.659 136 A CB -0.377 18.620 19.000 -0.006 0.000 0.817 136 A HN 0.133 nan 8.150 nan 0.000 0.466 137 K N -1.983 118.409 120.400 -0.013 0.000 2.444 137 K HA 0.260 4.580 4.320 -0.001 0.000 0.193 137 K C 1.096 177.689 176.600 -0.010 0.000 1.024 137 K CA 0.874 57.153 56.287 -0.013 0.000 1.077 137 K CB -0.127 32.361 32.500 -0.021 0.000 0.833 137 K HN 0.858 nan 8.250 nan 0.000 0.517 138 G N 0.309 109.104 108.800 -0.009 0.000 2.176 138 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 138 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 138 G C 0.172 175.067 174.900 -0.008 0.000 0.979 138 G CA 0.207 45.303 45.100 -0.007 0.000 0.641 138 G HN 0.232 nan 8.290 nan 0.000 0.530 139 I N 0.675 121.238 120.570 -0.011 0.000 2.764 139 I HA 0.363 4.532 4.170 -0.001 0.000 0.294 139 I C -0.171 175.940 176.117 -0.009 0.000 1.045 139 I CA -0.411 60.882 61.300 -0.012 0.000 1.340 139 I CB 1.163 39.153 38.000 -0.017 0.000 1.436 139 I HN 0.048 nan 8.210 nan 0.000 0.567 140 D N 3.074 123.469 120.400 -0.008 0.000 2.454 140 D HA 0.164 4.803 4.640 -0.001 0.000 0.247 140 D C 0.742 177.039 176.300 -0.006 0.000 1.129 140 D CA -0.369 53.628 54.000 -0.005 0.000 0.877 140 D CB 1.419 42.216 40.800 -0.004 0.000 1.082 140 D HN 0.510 nan 8.370 nan 0.000 0.537 141 T N 2.422 116.973 114.554 -0.004 0.000 2.760 141 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 141 T C 1.503 176.202 174.700 -0.002 0.000 1.047 141 T CA 1.069 63.167 62.100 -0.003 0.000 1.139 141 T CB 0.292 69.162 68.868 0.003 0.000 0.855 141 T HN 0.438 nan 8.240 nan 0.000 0.471 142 E N 1.251 121.451 120.200 -0.000 0.000 2.015 142 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 142 E C 2.320 178.919 176.600 -0.002 0.000 0.991 142 E CA 1.003 57.404 56.400 0.000 0.000 0.802 142 E CB -0.272 29.429 29.700 0.002 0.000 0.759 142 E HN 0.433 nan 8.360 nan 0.000 0.447 143 K N 0.408 120.806 120.400 -0.003 0.000 2.026 143 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 143 K C 0.975 177.571 176.600 -0.007 0.000 1.048 143 K CA 0.826 57.110 56.287 -0.004 0.000 0.929 143 K CB 0.012 32.509 32.500 -0.004 0.000 0.713 143 K HN -0.115 nan 8.250 nan 0.000 0.439 144 S N 0.476 116.171 115.700 -0.008 0.000 2.426 144 S HA 0.256 4.725 4.470 -0.001 0.000 0.236 144 S C -2.315 172.277 174.600 -0.013 0.000 1.368 144 S CA -1.888 56.305 58.200 -0.012 0.000 1.154 144 S CB 1.070 64.262 63.200 -0.013 0.000 1.037 144 S HN -0.065 nan 8.310 nan 0.000 0.481 145 P HA -0.186 nan 4.420 nan 0.000 0.211 145 P C 1.745 179.032 177.300 -0.021 0.000 1.179 145 P CA 1.071 64.163 63.100 -0.013 0.000 0.910 145 P CB 0.001 31.694 31.700 -0.011 0.000 0.785 146 E N 0.012 120.197 120.200 -0.025 0.000 2.312 146 E HA -0.262 4.087 4.350 -0.001 0.000 0.209 146 E C 1.435 178.009 176.600 -0.043 0.000 1.047 146 E CA 1.782 58.161 56.400 -0.035 0.000 0.840 146 E CB -1.162 28.518 29.700 -0.033 0.000 0.738 146 E HN 0.205 nan 8.360 nan 0.000 0.478 147 M N 1.478 121.056 119.600 -0.037 0.000 2.557 147 M HA 0.006 4.486 4.480 -0.001 0.000 0.259 147 M C 0.964 177.234 176.300 -0.049 0.000 1.086 147 M CA 0.750 56.025 55.300 -0.042 0.000 1.096 147 M CB -0.763 31.817 32.600 -0.033 0.000 1.424 147 M HN 0.132 nan 8.290 nan 0.000 0.488 148 K N 0.583 120.957 120.400 -0.043 0.000 2.276 148 K HA 0.196 4.515 4.320 -0.001 0.000 0.259 148 K C -0.399 176.154 176.600 -0.078 0.000 1.001 148 K CA 0.074 56.337 56.287 -0.040 0.000 0.927 148 K CB 0.170 32.660 32.500 -0.017 0.000 0.969 148 K HN -0.142 nan 8.250 nan 0.000 0.490 149 T N 1.970 116.467 114.554 -0.095 0.000 2.799 149 T HA 0.188 4.537 4.350 -0.001 0.000 0.286 149 T C -0.482 174.072 174.700 -0.244 0.000 0.973 149 T CA -0.852 61.111 62.100 -0.228 0.000 1.035 149 T CB 0.420 69.081 68.868 -0.346 0.000 0.932 149 T HN 0.457 nan 8.240 nan 0.000 0.469 150 N N 2.714 121.255 118.700 -0.265 0.000 2.437 150 N HA 0.336 5.075 4.740 -0.001 0.000 0.259 150 N C -1.025 174.476 175.510 -0.014 0.000 0.983 150 N CA -0.213 52.776 53.050 -0.101 0.000 0.937 150 N CB 0.805 39.218 38.487 -0.122 0.000 1.122 150 N HN 0.457 nan 8.380 nan 0.000 0.499 151 F N 0.370 120.480 119.950 0.266 0.000 2.404 151 F HA 0.526 5.052 4.527 -0.002 0.000 0.339 151 F C 1.357 177.314 175.800 0.262 0.000 1.105 151 F CA -0.439 57.729 58.000 0.281 0.000 1.087 151 F CB 1.619 40.702 39.000 0.138 0.000 1.143 151 F HN 0.305 nan 8.300 nan 0.000 0.491 152 G N 3.116 112.036 108.800 0.199 0.000 2.533 152 G HA2 0.757 4.716 3.960 -0.001 0.000 0.304 152 G HA3 0.757 4.716 3.960 -0.001 0.000 0.304 152 G C -1.544 173.309 174.900 -0.078 0.000 1.263 152 G CA -0.653 44.278 45.100 -0.281 0.000 0.964 152 G HN 0.550 nan 8.290 nan 0.000 0.479 153 I N 0.324 120.888 120.570 -0.010 0.000 2.608 153 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 153 I C -1.543 174.599 176.117 0.043 0.000 1.049 153 I CA -0.799 60.501 61.300 0.000 0.000 1.063 153 I CB 2.538 40.548 38.000 0.016 0.000 1.248 153 I HN 0.393 nan 8.210 nan 0.000 0.424 154 F N 7.287 127.131 119.950 -0.176 0.000 2.573 154 F HA 0.680 5.206 4.527 -0.002 0.000 0.316 154 F C -1.236 174.454 175.800 -0.183 0.000 1.148 154 F CA -0.961 56.933 58.000 -0.176 0.000 0.940 154 F CB 1.419 40.306 39.000 -0.188 0.000 1.214 154 F HN 0.108 nan 8.300 nan 0.000 0.448 155 V N 5.341 124.875 119.914 -0.634 0.000 2.841 155 V HA 0.488 4.607 4.120 -0.001 0.000 0.310 155 V C 0.229 175.935 176.094 -0.648 0.000 1.090 155 V CA -0.881 61.013 62.300 -0.677 0.000 0.930 155 V CB 1.629 33.261 31.823 -0.318 0.000 1.014 155 V HN 0.903 nan 8.190 nan 0.000 0.425 156 L N 1.161 122.016 121.223 -0.612 0.000 2.027 156 L HA 0.137 4.476 4.340 -0.001 0.000 0.206 156 L C 0.934 177.717 176.870 -0.144 0.000 1.074 156 L CA 1.547 56.151 54.840 -0.393 0.000 0.745 156 L CB -0.325 41.416 42.059 -0.529 0.000 0.898 156 L HN 0.766 nan 8.230 nan 0.000 0.433 157 H N -1.545 117.431 119.070 -0.156 0.000 2.572 157 H HA 0.312 4.868 4.556 -0.001 0.000 0.359 157 H C -1.131 174.116 175.328 -0.135 0.000 1.134 157 H CA -0.939 55.007 56.048 -0.170 0.000 1.187 157 H CB 2.132 31.702 29.762 -0.320 0.000 1.597 157 H HN -0.137 nan 8.280 nan 0.000 0.524 158 D N 2.241 122.669 120.400 0.046 0.000 2.421 158 D HA 0.135 4.774 4.640 -0.001 0.000 0.254 158 D C -0.923 175.390 176.300 0.021 0.000 1.238 158 D CA -0.755 53.282 54.000 0.061 0.000 0.919 158 D CB 0.647 41.536 40.800 0.148 0.000 1.152 158 D HN 0.306 nan 8.370 nan 0.000 0.552 159 K N 2.420 122.824 120.400 0.007 0.000 2.412 159 K HA 0.093 4.412 4.320 -0.001 0.000 0.281 159 K C 0.353 176.974 176.600 0.035 0.000 1.027 159 K CA -0.166 56.131 56.287 0.016 0.000 0.989 159 K CB 0.674 33.203 32.500 0.049 0.000 0.935 159 K HN 0.494 nan 8.250 nan 0.000 0.475 160 Q N 4.121 123.939 119.800 0.031 0.000 2.349 160 Q HA 0.269 4.608 4.340 -0.001 0.000 0.254 160 Q C -0.785 175.232 176.000 0.029 0.000 0.980 160 Q CA -0.444 55.375 55.803 0.026 0.000 0.924 160 Q CB 0.734 29.483 28.738 0.019 0.000 1.209 160 Q HN 0.618 nan 8.270 nan 0.000 0.445 161 K N 1.012 121.428 120.400 0.026 0.000 2.719 161 K HA 0.512 4.831 4.320 -0.001 0.000 0.281 161 K C -2.931 173.680 176.600 0.018 0.000 0.991 161 K CA -1.467 54.836 56.287 0.027 0.000 0.760 161 K CB -0.136 32.389 32.500 0.042 0.000 1.438 161 K HN 0.395 nan 8.250 nan 0.000 0.350 162 P HA 0.208 nan 4.420 nan 0.000 0.284 162 P C -1.173 176.134 177.300 0.012 0.000 1.343 162 P CA -0.358 62.748 63.100 0.010 0.000 0.826 162 P CB 0.633 32.340 31.700 0.011 0.000 0.956 163 K N 3.252 123.653 120.400 0.002 0.000 2.339 163 K HA 0.110 4.429 4.320 -0.001 0.000 0.286 163 K C 0.778 177.371 176.600 -0.012 0.000 1.050 163 K CA -0.159 56.128 56.287 0.000 0.000 0.956 163 K CB 1.109 33.603 32.500 -0.010 0.000 0.990 163 K HN 0.411 nan 8.250 nan 0.000 0.475 164 K N 1.397 121.795 120.400 -0.004 0.000 2.790 164 K HA 0.201 4.521 4.320 -0.001 0.000 0.229 164 K C -0.052 176.513 176.600 -0.059 0.000 1.040 164 K CA -0.167 56.111 56.287 -0.015 0.000 1.211 164 K CB 0.077 32.584 32.500 0.012 0.000 1.002 164 K HN 0.660 nan 8.250 nan 0.000 0.479 165 A N 0.431 123.189 122.820 -0.103 0.000 2.441 165 A HA 0.323 4.642 4.320 -0.001 0.000 0.295 165 A C -1.950 175.523 177.584 -0.185 0.000 0.992 165 A CA -0.943 50.945 52.037 -0.248 0.000 0.603 165 A CB 1.044 19.825 19.000 -0.367 0.000 1.385 165 A HN 0.127 nan 8.150 nan 0.000 0.470 166 D N -0.383 119.890 120.400 -0.212 0.000 2.609 166 D HA 0.602 5.241 4.640 -0.001 0.000 0.239 166 D C -1.367 175.051 176.300 0.197 0.000 1.229 166 D CA -0.270 53.733 54.000 0.006 0.000 0.808 166 D CB 1.829 42.609 40.800 -0.033 0.000 1.448 166 D HN 0.565 nan 8.370 nan 0.000 0.433 167 L N 2.334 123.595 121.223 0.064 0.000 2.325 167 L HA 0.413 4.752 4.340 -0.001 0.000 0.279 167 L C -1.887 174.973 176.870 -0.017 0.000 1.054 167 L CA -1.683 53.167 54.840 0.016 0.000 0.804 167 L CB 1.376 43.428 42.059 -0.012 0.000 1.200 167 L HN 0.191 nan 8.230 nan 0.000 0.436 168 P HA -0.143 nan 4.420 nan 0.000 0.259 168 P C 0.457 177.745 177.300 -0.020 0.000 1.163 168 P CA 0.285 63.379 63.100 -0.011 0.000 0.760 168 P CB 0.756 32.457 31.700 0.001 0.000 0.762 169 A N 5.919 128.725 122.820 -0.023 0.000 1.870 169 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 169 A C 2.101 179.667 177.584 -0.029 0.000 1.224 169 A CA 2.382 54.400 52.037 -0.033 0.000 0.650 169 A CB -1.254 17.733 19.000 -0.023 0.000 0.836 169 A HN 0.683 nan 8.150 nan 0.000 0.454 170 E N -0.033 120.162 120.200 -0.009 0.000 2.130 170 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 170 E C 2.046 178.649 176.600 0.004 0.000 0.998 170 E CA 1.835 58.235 56.400 0.000 0.000 0.806 170 E CB -0.639 29.070 29.700 0.015 0.000 0.738 170 E HN 0.745 nan 8.360 nan 0.000 0.459 171 M N 0.181 119.791 119.600 0.016 0.000 2.081 171 M HA -0.091 4.388 4.480 -0.001 0.000 0.261 171 M C 2.425 178.715 176.300 -0.016 0.000 1.075 171 M CA 1.041 56.362 55.300 0.036 0.000 1.133 171 M CB -0.147 32.502 32.600 0.080 0.000 1.330 171 M HN 0.203 nan 8.290 nan 0.000 0.414 172 L N 1.580 122.751 121.223 -0.088 0.000 2.197 172 L HA -0.262 4.077 4.340 -0.001 0.000 0.215 172 L C 1.824 178.570 176.870 -0.206 0.000 1.095 172 L CA 1.898 56.583 54.840 -0.257 0.000 0.764 172 L CB -0.843 41.068 42.059 -0.247 0.000 0.897 172 L HN 0.470 nan 8.230 nan 0.000 0.436 173 N N -0.963 117.674 118.700 -0.106 0.000 2.258 173 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 173 N C 0.114 175.590 175.510 -0.056 0.000 1.029 173 N CA 0.421 53.425 53.050 -0.076 0.000 0.857 173 N CB -0.049 38.407 38.487 -0.051 0.000 1.008 173 N HN 0.289 nan 8.380 nan 0.000 0.433 174 D N 0.854 121.229 120.400 -0.041 0.000 2.412 174 D HA -0.029 4.610 4.640 -0.001 0.000 0.257 174 D C 0.132 176.377 176.300 -0.092 0.000 1.217 174 D CA 0.226 54.202 54.000 -0.040 0.000 0.897 174 D CB 0.496 41.290 40.800 -0.009 0.000 1.132 174 D HN -0.067 nan 8.370 nan 0.000 0.493 175 K N 3.229 123.572 120.400 -0.095 0.000 2.632 175 K HA 0.028 4.347 4.320 -0.001 0.000 0.196 175 K C 0.135 176.557 176.600 -0.298 0.000 1.023 175 K CA 0.228 56.420 56.287 -0.159 0.000 1.098 175 K CB -0.262 32.198 32.500 -0.067 0.000 0.862 175 K HN 0.521 nan 8.250 nan 0.000 0.504 176 N N -0.134 118.394 118.700 -0.286 0.000 2.232 176 N HA 0.142 4.881 4.740 -0.001 0.000 0.240 176 N C 0.510 175.958 175.510 -0.103 0.000 1.307 176 N CA 0.010 52.945 53.050 -0.191 0.000 0.859 176 N CB 0.833 39.378 38.487 0.097 0.000 1.260 176 N HN 0.056 nan 8.380 nan 0.000 0.501 177 R N -0.721 119.588 120.500 -0.318 0.000 2.568 177 R HA 0.146 4.485 4.340 -0.001 0.000 0.254 177 R C -0.783 175.429 176.300 -0.148 0.000 0.925 177 R CA 0.007 56.081 56.100 -0.042 0.000 1.025 177 R CB 1.101 31.470 30.300 0.114 0.000 1.428 177 R HN 0.056 nan 8.270 nan 0.000 0.573 178 Y N 0.708 120.678 120.300 -0.550 0.000 2.322 178 Y HA 0.407 4.956 4.550 -0.001 0.000 0.324 178 Y C -1.721 173.903 175.900 -0.460 0.000 1.027 178 Y CA -1.295 56.617 58.100 -0.313 0.000 1.179 178 Y CB 0.918 39.288 38.460 -0.150 0.000 1.136 178 Y HN -0.218 nan 8.280 nan 0.000 0.449 179 F N 4.648 124.418 119.950 -0.299 0.000 2.482 179 F HA 0.803 5.330 4.527 -0.000 0.000 0.331 179 F C -0.110 175.611 175.800 -0.132 0.000 1.115 179 F CA -1.053 56.873 58.000 -0.123 0.000 0.955 179 F CB 1.967 40.919 39.000 -0.081 0.000 1.136 179 F HN 0.576 nan 8.300 nan 0.000 0.452 180 A N 1.740 124.650 122.820 0.151 0.000 2.310 180 A HA 0.708 5.027 4.320 -0.001 0.000 0.304 180 A C 0.822 178.530 177.584 0.207 0.000 1.231 180 A CA -0.122 51.987 52.037 0.121 0.000 0.799 180 A CB 0.787 19.865 19.000 0.129 0.000 1.162 180 A HN 0.994 nan 8.150 nan 0.000 0.486 181 A N 2.504 125.495 122.820 0.286 0.000 1.915 181 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 181 A C 1.198 178.884 177.584 0.170 0.000 1.198 181 A CA 2.254 54.455 52.037 0.273 0.000 0.647 181 A CB -0.155 19.025 19.000 0.299 0.000 0.825 181 A HN 0.774 nan 8.150 nan 0.000 0.456 182 K N -1.400 119.100 120.400 0.167 0.000 2.527 182 K HA 0.404 4.723 4.320 -0.001 0.000 0.260 182 K C -1.595 175.045 176.600 0.067 0.000 0.937 182 K CA -0.142 56.206 56.287 0.101 0.000 0.826 182 K CB 1.655 34.215 32.500 0.100 0.000 1.359 182 K HN 0.156 nan 8.250 nan 0.000 0.434 183 T N 0.696 115.266 114.554 0.026 0.000 2.758 183 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 183 T C -0.161 174.519 174.700 -0.033 0.000 0.981 183 T CA -0.766 61.342 62.100 0.012 0.000 0.965 183 T CB 0.846 69.735 68.868 0.035 0.000 0.927 183 T HN 0.366 nan 8.240 nan 0.000 0.448 184 V N -0.283 119.588 119.914 -0.072 0.000 3.007 184 V HA 0.772 4.891 4.120 -0.001 0.000 0.311 184 V C -2.899 173.206 176.094 0.018 0.000 1.120 184 V CA -3.238 59.027 62.300 -0.058 0.000 0.980 184 V CB 1.831 33.562 31.823 -0.154 0.000 1.033 184 V HN 0.652 nan 8.190 nan 0.000 0.429 185 P HA -0.047 nan 4.420 nan 0.000 0.263 185 P C -0.156 177.214 177.300 0.116 0.000 1.175 185 P CA 0.394 63.535 63.100 0.068 0.000 0.761 185 P CB 0.374 32.100 31.700 0.043 0.000 0.794 186 D N 3.868 124.321 120.400 0.089 0.000 2.497 186 D HA -0.070 4.569 4.640 -0.001 0.000 0.285 186 D C -0.104 176.256 176.300 0.101 0.000 1.452 186 D CA 1.130 55.195 54.000 0.108 0.000 1.132 186 D CB -0.093 40.752 40.800 0.075 0.000 1.132 186 D HN 0.306 nan 8.370 nan 0.000 0.555 187 K N 2.596 123.085 120.400 0.148 0.000 2.367 187 K HA 0.303 4.622 4.320 -0.001 0.000 0.272 187 K C -0.845 175.767 176.600 0.019 0.000 1.046 187 K CA -1.006 55.276 56.287 -0.008 0.000 0.895 187 K CB 1.682 34.030 32.500 -0.254 0.000 1.512 187 K HN 0.276 nan 8.250 nan 0.000 0.433 188 W N 2.524 123.638 121.300 -0.311 0.000 2.376 188 W HA 0.363 5.022 4.660 -0.002 0.000 0.312 188 W C -1.552 174.676 176.519 -0.485 0.000 1.060 188 W CA -0.327 56.889 57.345 -0.215 0.000 1.221 188 W CB 0.551 29.923 29.460 -0.146 0.000 1.281 188 W HN 0.466 nan 8.180 nan 0.000 0.456 189 Y N 3.774 123.598 120.300 -0.792 0.000 2.328 189 Y HA 0.494 5.043 4.550 -0.002 0.000 0.337 189 Y C 0.572 175.923 175.900 -0.916 0.000 1.008 189 Y CA -0.782 56.865 58.100 -0.755 0.000 1.129 189 Y CB 1.304 39.365 38.460 -0.664 0.000 1.185 189 Y HN 0.441 nan 8.280 nan 0.000 0.476 190 A N 4.127 126.617 122.820 -0.551 0.000 2.249 190 A HA 0.577 4.896 4.320 -0.001 0.000 0.314 190 A C -1.485 175.880 177.584 -0.365 0.000 1.290 190 A CA -0.572 51.303 52.037 -0.270 0.000 0.893 190 A CB -0.302 18.684 19.000 -0.023 0.000 1.165 190 A HN 0.675 nan 8.150 nan 0.000 0.530 191 Y N 4.214 124.361 120.300 -0.256 0.000 2.304 191 Y HA 0.284 4.833 4.550 -0.002 0.000 0.328 191 Y C -1.031 174.239 175.900 -1.050 0.000 1.123 191 Y CA -1.749 55.888 58.100 -0.771 0.000 1.218 191 Y CB 0.589 38.282 38.460 -1.278 0.000 1.207 191 Y HN 0.586 nan 8.280 nan 0.000 0.495 192 P HA -0.287 nan 4.420 nan 0.000 0.222 192 P C 0.821 177.595 177.300 -0.876 0.000 1.157 192 P CA 2.504 64.862 63.100 -1.238 0.000 0.905 192 P CB -0.231 30.414 31.700 -1.759 0.000 0.792 193 W N 0.346 121.455 121.300 -0.318 0.000 3.096 193 W HA 0.177 4.836 4.660 -0.002 0.000 0.241 193 W C 1.265 177.803 176.519 0.032 0.000 1.316 193 W CA 0.006 57.359 57.345 0.014 0.000 1.520 193 W CB -1.419 28.120 29.460 0.133 0.000 1.128 193 W HN 0.090 nan 8.180 nan 0.000 0.707 194 E N 0.211 120.318 120.200 -0.155 0.000 2.372 194 E HA 0.018 4.368 4.350 -0.001 0.000 0.201 194 E C 0.791 177.414 176.600 0.038 0.000 0.938 194 E CA 0.039 56.460 56.400 0.035 0.000 0.944 194 E CB 0.063 29.789 29.700 0.043 0.000 0.937 194 E HN 0.055 nan 8.360 nan 0.000 0.495 195 S N 0.917 116.564 115.700 -0.088 0.000 2.562 195 S HA 0.013 4.483 4.470 -0.001 0.000 0.281 195 S C 1.009 175.643 174.600 0.056 0.000 1.333 195 S CA 0.089 58.289 58.200 0.000 0.000 1.052 195 S CB 0.720 63.816 63.200 -0.173 0.000 0.884 195 S HN 0.273 nan 8.310 nan 0.000 0.506 196 T N 0.346 114.963 114.554 0.105 0.000 3.145 196 T HA 0.289 4.638 4.350 -0.001 0.000 0.255 196 T C -0.136 174.621 174.700 0.095 0.000 1.039 196 T CA -0.346 61.808 62.100 0.091 0.000 0.928 196 T CB -0.042 68.875 68.868 0.081 0.000 1.029 196 T HN 0.546 nan 8.240 nan 0.000 0.554 197 D N 0.326 120.803 120.400 0.128 0.000 2.752 197 D HA 0.151 4.790 4.640 -0.001 0.000 0.242 197 D C 0.584 176.990 176.300 0.177 0.000 1.295 197 D CA -0.448 53.639 54.000 0.146 0.000 0.846 197 D CB 0.665 41.562 40.800 0.161 0.000 1.454 197 D HN 0.064 nan 8.370 nan 0.000 0.535 198 I N 2.054 122.694 120.570 0.116 0.000 2.248 198 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 198 I C 1.935 178.123 176.117 0.118 0.000 1.107 198 I CA 1.589 62.947 61.300 0.095 0.000 1.373 198 I CB 0.183 38.255 38.000 0.119 0.000 1.055 198 I HN 0.278 nan 8.210 nan 0.000 0.418 199 V N 0.476 120.460 119.914 0.117 0.000 2.287 199 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 199 V C 2.306 178.457 176.094 0.095 0.000 1.053 199 V CA 2.372 64.730 62.300 0.096 0.000 1.027 199 V CB -1.345 30.532 31.823 0.090 0.000 0.646 199 V HN 0.543 nan 8.190 nan 0.000 0.447 200 F N 0.855 120.797 119.950 -0.014 0.000 2.051 200 F HA -0.197 4.329 4.527 -0.001 0.000 0.296 200 F C 2.586 178.298 175.800 -0.146 0.000 1.122 200 F CA 2.269 60.221 58.000 -0.081 0.000 1.201 200 F CB -1.038 37.909 39.000 -0.087 0.000 0.978 200 F HN 0.220 nan 8.300 nan 0.000 0.472 201 H N 0.036 118.821 119.070 -0.474 0.000 2.325 201 H HA -0.192 4.363 4.556 -0.001 0.000 0.293 201 H C 1.989 177.056 175.328 -0.436 0.000 1.106 201 H CA 2.457 58.157 56.048 -0.581 0.000 1.247 201 H CB -0.527 29.139 29.762 -0.161 0.000 1.359 201 H HN 0.337 nan 8.280 nan 0.000 0.488 202 T N 0.881 115.409 114.554 -0.043 0.000 2.674 202 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 202 T C 2.197 176.817 174.700 -0.132 0.000 1.039 202 T CA 1.256 63.340 62.100 -0.027 0.000 1.150 202 T CB -0.175 68.714 68.868 0.034 0.000 0.864 202 T HN 0.336 nan 8.240 nan 0.000 0.427 203 R N 0.237 120.641 120.500 -0.161 0.000 2.113 203 R HA -0.142 4.198 4.340 -0.001 0.000 0.244 203 R C 2.467 178.625 176.300 -0.236 0.000 1.142 203 R CA 1.618 57.627 56.100 -0.152 0.000 0.953 203 R CB -0.302 29.934 30.300 -0.108 0.000 0.860 203 R HN 0.283 nan 8.270 nan 0.000 0.438 204 M N -0.052 119.256 119.600 -0.486 0.000 2.082 204 M HA -0.173 4.306 4.480 -0.001 0.000 0.258 204 M C 2.502 178.655 176.300 -0.244 0.000 1.071 204 M CA 1.959 56.951 55.300 -0.514 0.000 1.103 204 M CB -1.428 30.452 32.600 -1.201 0.000 1.307 204 M HN 0.283 nan 8.290 nan 0.000 0.409 205 A N 0.646 123.330 122.820 -0.226 0.000 1.903 205 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 205 A C 2.200 179.763 177.584 -0.036 0.000 1.191 205 A CA 2.178 54.172 52.037 -0.071 0.000 0.638 205 A CB -1.161 17.816 19.000 -0.038 0.000 0.823 205 A HN 0.563 nan 8.150 nan 0.000 0.451 206 I N -0.812 119.730 120.570 -0.046 0.000 2.286 206 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 206 I C 2.303 178.411 176.117 -0.015 0.000 1.115 206 I CA 1.644 62.934 61.300 -0.016 0.000 1.392 206 I CB -0.539 37.451 38.000 -0.018 0.000 1.065 206 I HN 0.385 nan 8.210 nan 0.000 0.418 207 E N 0.549 120.726 120.200 -0.039 0.000 2.347 207 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 207 E C 1.624 178.217 176.600 -0.012 0.000 1.008 207 E CA 0.629 57.013 56.400 -0.027 0.000 0.852 207 E CB 0.080 29.754 29.700 -0.043 0.000 0.783 207 E HN 0.604 nan 8.360 nan 0.000 0.505 208 Q N -1.056 118.739 119.800 -0.009 0.000 2.247 208 Q HA 0.165 4.504 4.340 -0.001 0.000 0.204 208 Q C 0.809 176.820 176.000 0.019 0.000 0.872 208 Q CA 0.330 56.134 55.803 0.001 0.000 0.951 208 Q CB 1.329 30.064 28.738 -0.005 0.000 1.099 208 Q HN 0.303 nan 8.270 nan 0.000 0.501 209 G N 1.918 110.735 108.800 0.030 0.000 2.148 209 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 209 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 209 G C 0.076 175.032 174.900 0.093 0.000 0.981 209 G CA 0.138 45.273 45.100 0.058 0.000 0.670 209 G HN 0.314 nan 8.290 nan 0.000 0.528 210 N N 0.937 119.683 118.700 0.077 0.000 2.597 210 N HA 0.345 5.084 4.740 -0.001 0.000 0.269 210 N C 0.348 175.918 175.510 0.100 0.000 1.204 210 N CA 0.581 53.697 53.050 0.109 0.000 0.947 210 N CB 0.692 39.228 38.487 0.081 0.000 1.258 210 N HN 0.659 nan 8.380 nan 0.000 0.508 211 D N -0.246 120.206 120.400 0.086 0.000 2.574 211 D HA 0.374 5.013 4.640 -0.001 0.000 0.210 211 D C 0.479 176.768 176.300 -0.018 0.000 1.277 211 D CA -0.607 53.418 54.000 0.040 0.000 1.121 211 D CB 0.796 41.612 40.800 0.025 0.000 1.192 211 D HN 0.053 nan 8.370 nan 0.000 0.602 212 I N -1.420 119.101 120.570 -0.081 0.000 3.269 212 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 212 I C -0.013 176.022 176.117 -0.136 0.000 1.152 212 I CA -0.431 60.712 61.300 -0.262 0.000 1.263 212 I CB 0.435 38.327 38.000 -0.179 0.000 1.439 212 I HN 0.495 nan 8.210 nan 0.000 0.637 213 F N 0.091 120.075 119.950 0.057 0.000 3.145 213 F HA 0.500 5.026 4.527 -0.001 0.000 0.358 213 F C -0.394 175.428 175.800 0.036 0.000 1.216 213 F CA -0.827 57.199 58.000 0.043 0.000 0.984 213 F CB -0.936 38.090 39.000 0.043 0.000 1.479 213 F HN 0.156 nan 8.300 nan 0.000 0.506 214 I N 4.644 125.280 120.570 0.110 0.000 2.782 214 I HA 0.321 4.490 4.170 -0.001 0.000 0.279 214 I C -2.151 173.995 176.117 0.048 0.000 1.247 214 I CA -1.700 59.680 61.300 0.133 0.000 1.062 214 I CB 0.647 38.722 38.000 0.125 0.000 1.421 214 I HN -0.181 nan 8.210 nan 0.000 0.558 215 P HA -0.125 nan 4.420 nan 0.000 0.269 215 P C 0.288 177.606 177.300 0.030 0.000 1.185 215 P CA 0.381 63.502 63.100 0.034 0.000 0.769 215 P CB 1.035 32.758 31.700 0.039 0.000 0.809 216 E N 0.801 121.014 120.200 0.022 0.000 2.494 216 E HA -0.093 4.256 4.350 -0.001 0.000 0.262 216 E C 0.056 176.673 176.600 0.028 0.000 1.294 216 E CA 0.176 56.590 56.400 0.023 0.000 1.062 216 E CB 0.365 30.074 29.700 0.016 0.000 0.982 216 E HN 0.391 nan 8.360 nan 0.000 0.495 217 Q N 0.000 119.817 119.800 0.028 0.000 2.315 217 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 217 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 217 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481