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 2gd8_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.298 175.328 -0.050 0.000 0.993 4 H CA 0.000 55.994 56.048 -0.091 0.000 1.023 4 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 5 W N 1.756 123.116 121.300 0.099 0.000 2.126 5 W HA 0.541 5.180 4.660 -0.035 0.000 0.346 5 W C -0.123 176.407 176.519 0.018 0.000 1.279 5 W CA 0.302 57.679 57.345 0.052 0.000 1.259 5 W CB 0.457 29.818 29.460 -0.165 0.000 1.133 5 W HN 0.223 nan 8.180 nan 0.000 0.592 6 G N 0.930 109.942 108.800 0.353 0.000 2.726 6 G HA2 0.366 4.278 3.960 -0.080 0.000 0.198 6 G HA3 0.366 4.278 3.960 -0.080 0.000 0.198 6 G C -1.744 173.109 174.900 -0.078 0.000 1.195 6 G CA -0.688 44.397 45.100 -0.026 0.000 0.951 6 G HN 0.468 nan 8.290 nan 0.000 0.532 7 Y N 0.861 121.164 120.300 0.004 0.000 2.707 7 Y HA 0.479 4.973 4.550 -0.093 0.000 0.249 7 Y C 1.421 177.260 175.900 -0.101 0.000 1.166 7 Y CA -0.253 57.833 58.100 -0.023 0.000 1.184 7 Y CB 1.025 39.459 38.460 -0.043 0.000 1.240 7 Y HN 0.651 nan 8.280 nan 0.000 0.547 8 G N 0.309 109.112 108.800 0.006 0.000 2.557 8 G HA2 0.110 4.021 3.960 -0.080 0.000 0.292 8 G HA3 0.110 4.021 3.960 -0.080 0.000 0.292 8 G C 0.857 175.730 174.900 -0.044 0.000 1.237 8 G CA -0.461 44.633 45.100 -0.011 0.000 0.978 8 G HN 0.194 nan 8.290 nan 0.000 0.498 9 K N -1.104 119.216 120.400 -0.133 0.000 2.211 9 K HA -0.093 4.179 4.320 -0.080 0.000 0.203 9 K C 1.395 177.866 176.600 -0.215 0.000 1.050 9 K CA 1.040 57.188 56.287 -0.230 0.000 0.945 9 K CB -0.091 32.167 32.500 -0.404 0.000 0.732 9 K HN 0.591 nan 8.250 nan 0.000 0.451 10 H N -0.492 118.586 119.070 0.014 0.000 2.575 10 H HA 0.068 4.574 4.556 -0.083 0.000 0.267 10 H C 0.485 175.558 175.328 -0.425 0.000 0.966 10 H CA 0.619 56.558 56.048 -0.182 0.000 1.165 10 H CB 0.523 30.215 29.762 -0.117 0.000 1.433 10 H HN 0.433 nan 8.280 nan 0.000 0.544 11 N N -0.262 118.411 118.700 -0.044 0.000 2.142 11 N HA 0.060 4.752 4.740 -0.080 0.000 0.233 11 N C 0.811 176.482 175.510 0.268 0.000 1.335 11 N CA 0.074 53.167 53.050 0.071 0.000 0.837 11 N CB -0.073 38.480 38.487 0.110 0.000 1.238 11 N HN 0.047 nan 8.380 nan 0.000 0.501 12 G N 1.360 110.254 108.800 0.158 0.000 2.588 12 G HA2 0.321 4.233 3.960 -0.080 0.000 0.278 12 G HA3 0.321 4.233 3.960 -0.080 0.000 0.278 12 G C -1.486 173.029 174.900 -0.641 0.000 1.307 12 G CA -1.133 43.919 45.100 -0.081 0.000 1.016 12 G HN -0.092 nan 8.290 nan 0.000 0.503 13 P HA -0.146 nan 4.420 nan 0.000 0.218 13 P C 1.556 178.368 177.300 -0.813 0.000 1.152 13 P CA 1.174 63.219 63.100 -1.757 0.000 0.857 13 P CB 0.247 31.287 31.700 -1.099 0.000 0.787 14 E N -2.054 117.869 120.200 -0.462 0.000 2.418 14 E HA -0.136 4.166 4.350 -0.080 0.000 0.197 14 E C 1.543 178.031 176.600 -0.186 0.000 1.026 14 E CA 0.894 57.127 56.400 -0.278 0.000 0.862 14 E CB -0.480 29.038 29.700 -0.303 0.000 0.799 14 E HN 0.546 nan 8.360 nan 0.000 0.518 15 H N -2.052 116.990 119.070 -0.047 0.000 2.639 15 H HA 0.008 4.516 4.556 -0.079 0.000 0.267 15 H C 1.383 176.808 175.328 0.160 0.000 0.958 15 H CA -0.013 56.073 56.048 0.064 0.000 1.221 15 H CB 0.147 29.971 29.762 0.102 0.000 1.446 15 H HN 0.199 nan 8.280 nan 0.000 0.512 16 W N 1.988 123.375 121.300 0.145 0.000 2.325 16 W HA -0.190 4.422 4.660 -0.080 0.000 0.299 16 W C 2.509 179.108 176.519 0.133 0.000 1.215 16 W CA 1.573 59.005 57.345 0.146 0.000 1.244 16 W CB -1.393 28.090 29.460 0.038 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.610 118.641 119.070 0.303 0.000 2.457 17 H HA -0.066 4.443 4.556 -0.080 0.000 0.297 17 H C 1.808 177.204 175.328 0.114 0.000 1.092 17 H CA 1.971 58.128 56.048 0.181 0.000 1.309 17 H CB -0.719 29.101 29.762 0.098 0.000 1.382 17 H HN 0.059 nan 8.280 nan 0.000 0.535 18 K N -0.015 120.054 120.400 -0.552 0.000 2.148 18 K HA -0.100 4.172 4.320 -0.080 0.000 0.204 18 K C 1.026 177.502 176.600 -0.206 0.000 1.050 18 K CA 1.520 57.592 56.287 -0.359 0.000 0.942 18 K CB 0.187 32.502 32.500 -0.309 0.000 0.724 18 K HN 0.522 nan 8.250 nan 0.000 0.446 19 D N -1.121 119.129 120.400 -0.250 0.000 2.417 19 D HA 0.059 4.651 4.640 -0.080 0.000 0.207 19 D C -0.464 175.291 176.300 -0.908 0.000 1.075 19 D CA 0.435 54.099 54.000 -0.561 0.000 0.851 19 D CB 0.632 41.017 40.800 -0.692 0.000 0.976 19 D HN 0.036 nan 8.370 nan 0.000 0.505 20 F N 1.198 121.133 119.950 -0.024 0.000 2.769 20 F HA 0.254 4.732 4.527 -0.082 0.000 0.358 20 F C -1.782 174.038 175.800 0.033 0.000 1.285 20 F CA -1.874 56.108 58.000 -0.029 0.000 1.199 20 F CB 1.609 40.548 39.000 -0.103 0.000 1.558 20 F HN -0.242 nan 8.300 nan 0.000 0.583 21 P HA -0.232 nan 4.420 nan 0.000 0.218 21 P C 1.823 179.205 177.300 0.136 0.000 1.146 21 P CA 1.219 64.399 63.100 0.133 0.000 0.820 21 P CB 0.633 32.377 31.700 0.075 0.000 0.778 22 I N 0.089 120.737 120.570 0.131 0.000 3.083 22 I HA -0.089 4.033 4.170 -0.080 0.000 0.273 22 I C 2.131 178.316 176.117 0.114 0.000 1.297 22 I CA 0.288 61.649 61.300 0.103 0.000 1.452 22 I CB -0.998 37.053 38.000 0.085 0.000 1.078 22 I HN -0.143 nan 8.210 nan 0.000 0.484 23 A N -0.093 122.824 122.820 0.162 0.000 2.076 23 A HA -0.190 4.082 4.320 -0.080 0.000 0.220 23 A C 2.021 179.675 177.584 0.117 0.000 1.160 23 A CA 1.422 53.564 52.037 0.175 0.000 0.653 23 A CB -0.469 18.699 19.000 0.280 0.000 0.801 23 A HN 0.501 nan 8.150 nan 0.000 0.455 24 K N -0.020 120.435 120.400 0.093 0.000 2.576 24 K HA 0.249 4.520 4.320 -0.080 0.000 0.209 24 K C 0.850 177.475 176.600 0.041 0.000 1.049 24 K CA 0.050 56.362 56.287 0.041 0.000 1.140 24 K CB 0.559 33.064 32.500 0.007 0.000 0.871 24 K HN 0.386 nan 8.250 nan 0.000 0.479 25 G N 0.827 109.661 108.800 0.057 0.000 2.611 25 G HA2 -0.032 3.880 3.960 -0.080 0.000 0.273 25 G HA3 -0.032 3.880 3.960 -0.080 0.000 0.273 25 G C 0.522 175.451 174.900 0.049 0.000 1.305 25 G CA -0.344 44.788 45.100 0.053 0.000 1.010 25 G HN 0.121 nan 8.290 nan 0.000 0.509 26 E N -0.814 119.416 120.200 0.051 0.000 2.478 26 E HA 0.010 4.311 4.350 -0.080 0.000 0.194 26 E C 1.369 178.013 176.600 0.073 0.000 1.045 26 E CA 0.194 56.625 56.400 0.051 0.000 0.868 26 E CB 0.543 30.269 29.700 0.045 0.000 0.885 26 E HN 0.522 nan 8.360 nan 0.000 0.505 27 R N 1.182 121.736 120.500 0.090 0.000 2.648 27 R HA 0.083 4.375 4.340 -0.080 0.000 0.341 27 R C -0.463 175.932 176.300 0.159 0.000 1.154 27 R CA -0.173 56.007 56.100 0.133 0.000 1.228 27 R CB 0.231 30.607 30.300 0.126 0.000 1.311 27 R HN -0.143 nan 8.270 nan 0.000 0.659 28 Q N 0.453 120.331 119.800 0.131 0.000 2.260 28 Q HA 0.362 4.654 4.340 -0.080 0.000 0.242 28 Q C -0.547 175.537 176.000 0.139 0.000 0.932 28 Q CA -0.026 55.853 55.803 0.128 0.000 0.891 28 Q CB 2.156 30.946 28.738 0.087 0.000 1.222 28 Q HN 0.256 nan 8.270 nan 0.000 0.453 29 S N 1.882 117.655 115.700 0.121 0.000 2.599 29 S HA 0.650 5.072 4.470 -0.080 0.000 0.294 29 S C -2.350 172.206 174.600 -0.074 0.000 1.094 29 S CA -1.120 57.082 58.200 0.003 0.000 0.931 29 S CB 2.107 65.290 63.200 -0.028 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.488 nan 4.420 nan 0.000 0.289 30 P C -0.961 176.130 177.300 -0.349 0.000 1.299 30 P CA -0.393 62.316 63.100 -0.652 0.000 0.766 30 P CB 0.510 31.665 31.700 -0.908 0.000 1.226 31 V N -4.607 115.091 119.914 -0.361 0.000 3.159 31 V HA 0.545 4.616 4.120 -0.080 0.000 0.308 31 V C -0.909 175.096 176.094 -0.147 0.000 1.190 31 V CA -1.100 61.059 62.300 -0.236 0.000 1.037 31 V CB 1.458 33.046 31.823 -0.392 0.000 1.060 31 V HN 0.444 nan 8.190 nan 0.000 0.437 32 D N 0.927 121.245 120.400 -0.138 0.000 2.304 32 D HA 0.456 5.048 4.640 -0.080 0.000 0.250 32 D C -0.405 175.790 176.300 -0.175 0.000 1.107 32 D CA -0.144 53.789 54.000 -0.111 0.000 0.885 32 D CB 1.023 41.766 40.800 -0.095 0.000 1.192 32 D HN 0.658 nan 8.370 nan 0.000 0.436 33 I N 3.382 123.827 120.570 -0.208 0.000 2.306 33 I HA 0.120 4.241 4.170 -0.080 0.000 0.288 33 I C -0.060 175.850 176.117 -0.344 0.000 1.036 33 I CA -0.615 60.461 61.300 -0.372 0.000 1.221 33 I CB 0.967 38.583 38.000 -0.641 0.000 1.385 33 I HN 0.367 nan 8.210 nan 0.000 0.472 34 D N 5.358 125.614 120.400 -0.239 0.000 2.374 34 D HA 0.013 4.605 4.640 -0.080 0.000 0.240 34 D C 1.487 177.697 176.300 -0.150 0.000 1.229 34 D CA -0.168 53.752 54.000 -0.134 0.000 0.895 34 D CB 1.213 41.976 40.800 -0.061 0.000 1.046 34 D HN 0.666 nan 8.370 nan 0.000 0.498 35 T N 1.493 115.944 114.554 -0.172 0.000 2.803 35 T HA -0.227 4.075 4.350 -0.080 0.000 0.269 35 T C 1.418 176.052 174.700 -0.111 0.000 1.052 35 T CA 1.321 63.350 62.100 -0.118 0.000 1.136 35 T CB -0.453 68.369 68.868 -0.076 0.000 0.864 35 T HN 0.509 nan 8.240 nan 0.000 0.467 36 H N 0.405 119.501 119.070 0.043 0.000 2.502 36 H HA 0.174 4.681 4.556 -0.080 0.000 0.283 36 H C 2.352 177.697 175.328 0.028 0.000 1.015 36 H CA 1.496 57.570 56.048 0.044 0.000 1.298 36 H CB -0.031 29.746 29.762 0.026 0.000 1.411 36 H HN 0.367 nan 8.280 nan 0.000 0.556 37 T N -0.118 114.494 114.554 0.097 0.000 3.035 37 T HA 0.213 4.515 4.350 -0.080 0.000 0.259 37 T C 1.129 175.850 174.700 0.036 0.000 1.078 37 T CA 0.430 62.562 62.100 0.052 0.000 1.132 37 T CB -0.106 68.774 68.868 0.020 0.000 0.900 37 T HN 0.371 nan 8.240 nan 0.000 0.480 38 A N 2.080 124.917 122.820 0.029 0.000 2.511 38 A HA 0.370 4.642 4.320 -0.080 0.000 0.242 38 A C 0.280 177.901 177.584 0.062 0.000 1.069 38 A CA 0.105 52.178 52.037 0.060 0.000 0.763 38 A CB 0.067 19.142 19.000 0.125 0.000 1.001 38 A HN 0.322 nan 8.150 nan 0.000 0.498 39 K N 2.278 122.705 120.400 0.046 0.000 2.270 39 K HA 0.355 4.627 4.320 -0.080 0.000 0.255 39 K C -0.896 175.700 176.600 -0.006 0.000 0.936 39 K CA -0.634 55.669 56.287 0.026 0.000 0.809 39 K CB 1.002 33.515 32.500 0.021 0.000 1.131 39 K HN 0.726 nan 8.250 nan 0.000 0.427 40 Y N 2.828 123.043 120.300 -0.141 0.000 2.610 40 Y HA -0.027 4.474 4.550 -0.081 0.000 0.332 40 Y C -0.366 175.467 175.900 -0.112 0.000 1.201 40 Y CA 0.348 58.331 58.100 -0.195 0.000 1.465 40 Y CB 0.689 39.040 38.460 -0.180 0.000 1.283 40 Y HN 0.554 nan 8.280 nan 0.000 0.563 41 D N 8.114 128.038 120.400 -0.794 0.000 2.453 41 D HA 0.298 4.890 4.640 -0.080 0.000 0.238 41 D C -2.238 173.536 176.300 -0.878 0.000 1.088 41 D CA -2.553 51.063 54.000 -0.641 0.000 0.854 41 D CB 1.915 42.544 40.800 -0.285 0.000 1.076 41 D HN 0.338 nan 8.370 nan 0.000 0.533 42 P HA -0.074 nan 4.420 nan 0.000 0.226 42 P C 1.190 178.367 177.300 -0.206 0.000 1.153 42 P CA 0.699 63.533 63.100 -0.443 0.000 0.777 42 P CB 0.277 31.865 31.700 -0.188 0.000 0.794 43 S N -1.354 114.236 115.700 -0.182 0.000 2.522 43 S HA -0.001 4.420 4.470 -0.080 0.000 0.227 43 S C 0.784 175.344 174.600 -0.067 0.000 0.986 43 S CA 0.103 58.247 58.200 -0.093 0.000 0.929 43 S CB -1.170 61.987 63.200 -0.070 0.000 0.769 43 S HN 0.034 nan 8.310 nan 0.000 0.529 44 L N 2.401 123.569 121.223 -0.091 0.000 2.455 44 L HA 0.243 4.535 4.340 -0.080 0.000 0.272 44 L C 0.529 177.405 176.870 0.009 0.000 1.174 44 L CA -0.126 54.703 54.840 -0.018 0.000 0.869 44 L CB 0.468 42.525 42.059 -0.003 0.000 1.130 44 L HN 0.174 nan 8.230 nan 0.000 0.474 45 K N 3.934 124.350 120.400 0.026 0.000 2.090 45 K HA 0.364 4.636 4.320 -0.080 0.000 0.250 45 K C -2.281 174.348 176.600 0.049 0.000 1.004 45 K CA -1.730 54.570 56.287 0.023 0.000 0.919 45 K CB 0.271 32.774 32.500 0.005 0.000 1.045 45 K HN 0.271 nan 8.250 nan 0.000 0.471 46 P HA -0.048 nan 4.420 nan 0.000 0.265 46 P C -0.866 176.450 177.300 0.026 0.000 1.193 46 P CA -0.206 62.920 63.100 0.043 0.000 0.765 46 P CB 0.365 32.075 31.700 0.016 0.000 0.823 47 L N 3.176 124.430 121.223 0.052 0.000 2.380 47 L HA 0.379 4.670 4.340 -0.080 0.000 0.273 47 L C 0.140 176.958 176.870 -0.088 0.000 1.138 47 L CA 0.534 55.347 54.840 -0.044 0.000 0.832 47 L CB 0.625 42.651 42.059 -0.055 0.000 1.124 47 L HN 0.234 nan 8.230 nan 0.000 0.454 48 S N 4.325 119.941 115.700 -0.140 0.000 2.640 48 S HA 0.588 5.009 4.470 -0.080 0.000 0.320 48 S C -1.094 173.374 174.600 -0.220 0.000 1.097 48 S CA -0.669 57.444 58.200 -0.146 0.000 1.092 48 S CB 0.671 63.806 63.200 -0.108 0.000 0.988 48 S HN 0.407 nan 8.310 nan 0.000 0.470 49 V N 5.218 124.969 119.914 -0.272 0.000 2.311 49 V HA 0.425 4.497 4.120 -0.080 0.000 0.275 49 V C -0.068 175.784 176.094 -0.404 0.000 1.022 49 V CA -0.517 61.505 62.300 -0.462 0.000 0.830 49 V CB 1.106 32.587 31.823 -0.571 0.000 1.012 49 V HN 0.869 nan 8.190 nan 0.000 0.452 50 S N 4.839 120.367 115.700 -0.287 0.000 2.475 50 S HA 0.445 4.867 4.470 -0.080 0.000 0.249 50 S C 0.190 174.849 174.600 0.098 0.000 1.298 50 S CA -0.431 57.710 58.200 -0.099 0.000 1.125 50 S CB 0.031 63.206 63.200 -0.042 0.000 1.054 50 S HN 0.744 nan 8.310 nan 0.000 0.484 51 Y N 1.146 121.426 120.300 -0.034 0.000 2.507 51 Y HA 0.015 4.519 4.550 -0.078 0.000 0.254 51 Y C 1.965 177.857 175.900 -0.014 0.000 1.171 51 Y CA -0.657 57.424 58.100 -0.032 0.000 1.238 51 Y CB 0.349 38.785 38.460 -0.042 0.000 1.148 51 Y HN 0.580 nan 8.280 nan 0.000 0.525 52 D N 0.152 120.629 120.400 0.129 0.000 2.158 52 D HA -0.214 4.378 4.640 -0.080 0.000 0.197 52 D C 0.993 177.334 176.300 0.068 0.000 0.995 52 D CA 1.261 55.305 54.000 0.074 0.000 0.846 52 D CB -0.105 40.718 40.800 0.039 0.000 0.941 52 D HN 0.300 nan 8.370 nan 0.000 0.456 53 Q N 0.413 120.258 119.800 0.075 0.000 2.204 53 Q HA 0.392 4.684 4.340 -0.080 0.000 0.209 53 Q C 0.129 176.182 176.000 0.089 0.000 0.861 53 Q CA -0.249 55.595 55.803 0.067 0.000 0.971 53 Q CB 0.589 29.359 28.738 0.053 0.000 1.095 53 Q HN 0.360 nan 8.270 nan 0.000 0.486 54 A N 1.028 123.911 122.820 0.104 0.000 2.540 54 A HA 0.225 4.497 4.320 -0.080 0.000 0.239 54 A C 0.095 177.823 177.584 0.239 0.000 1.061 54 A CA 0.521 52.647 52.037 0.148 0.000 0.758 54 A CB 0.214 19.266 19.000 0.085 0.000 0.991 54 A HN 0.108 nan 8.150 nan 0.000 0.502 55 T N 2.704 117.455 114.554 0.329 0.000 3.060 55 T HA 0.413 4.714 4.350 -0.080 0.000 0.367 55 T C 0.272 175.082 174.700 0.183 0.000 1.229 55 T CA -0.003 62.228 62.100 0.219 0.000 1.104 55 T CB 0.249 69.200 68.868 0.137 0.000 1.083 55 T HN 0.943 nan 8.240 nan 0.000 0.524 56 S N 3.027 118.710 115.700 -0.027 0.000 2.585 56 S HA 0.489 4.910 4.470 -0.080 0.000 0.273 56 S C 0.852 175.308 174.600 -0.239 0.000 1.339 56 S CA -0.715 57.161 58.200 -0.540 0.000 1.028 56 S CB 0.826 63.739 63.200 -0.479 0.000 0.906 56 S HN 0.577 nan 8.310 nan 0.000 0.528 57 L N 0.373 121.449 121.223 -0.244 0.000 2.641 57 L HA 0.501 4.792 4.340 -0.080 0.000 0.207 57 L C 1.128 177.966 176.870 -0.052 0.000 1.049 57 L CA -0.111 54.669 54.840 -0.100 0.000 0.866 57 L CB 0.166 42.187 42.059 -0.063 0.000 1.264 57 L HN 0.722 nan 8.230 nan 0.000 0.483 58 R N 0.059 120.516 120.500 -0.072 0.000 2.692 58 R HA 0.535 4.827 4.340 -0.080 0.000 0.269 58 R C -2.107 174.133 176.300 -0.101 0.000 1.030 58 R CA -0.589 55.492 56.100 -0.033 0.000 0.882 58 R CB 2.828 33.099 30.300 -0.048 0.000 1.250 58 R HN 0.000 nan 8.270 nan 0.000 0.465 59 I N 3.513 123.995 120.570 -0.147 0.000 2.433 59 I HA 0.471 4.592 4.170 -0.080 0.000 0.292 59 I C -1.677 174.337 176.117 -0.171 0.000 1.001 59 I CA -1.062 60.069 61.300 -0.280 0.000 1.119 59 I CB 1.690 39.310 38.000 -0.634 0.000 1.289 59 I HN 0.579 nan 8.210 nan 0.000 0.438 60 L N 8.014 129.174 121.223 -0.105 0.000 2.401 60 L HA 0.534 4.826 4.340 -0.080 0.000 0.266 60 L C -1.236 175.637 176.870 0.006 0.000 0.991 60 L CA -0.328 54.478 54.840 -0.056 0.000 0.818 60 L CB 1.812 43.843 42.059 -0.046 0.000 1.321 60 L HN 0.598 nan 8.230 nan 0.000 0.413 61 N N 2.892 121.590 118.700 -0.004 0.000 2.439 61 N HA 0.161 4.853 4.740 -0.080 0.000 0.249 61 N C -0.309 175.201 175.510 0.001 0.000 1.003 61 N CA -0.217 52.853 53.050 0.033 0.000 0.942 61 N CB 0.691 39.179 38.487 0.002 0.000 1.115 61 N HN 0.786 nan 8.380 nan 0.000 0.505 62 N N 3.240 121.950 118.700 0.017 0.000 2.268 62 N HA 0.120 4.811 4.740 -0.080 0.000 0.204 62 N C 0.973 176.380 175.510 -0.171 0.000 1.124 62 N CA 0.358 53.399 53.050 -0.015 0.000 0.838 62 N CB -0.131 38.398 38.487 0.071 0.000 0.994 62 N HN 0.677 nan 8.380 nan 0.000 0.489 63 G N -0.109 108.578 108.800 -0.188 0.000 2.176 63 G HA2 -0.301 3.611 3.960 -0.080 0.000 0.253 63 G HA3 -0.301 3.611 3.960 -0.080 0.000 0.253 63 G C 0.575 175.185 174.900 -0.483 0.000 0.979 63 G CA 0.658 45.540 45.100 -0.362 0.000 0.641 63 G HN 0.580 nan 8.290 nan 0.000 0.530 64 H N -0.900 118.241 119.070 0.118 0.000 2.824 64 H HA 0.635 5.175 4.556 -0.027 0.000 0.238 64 H C 1.282 176.738 175.328 0.213 0.000 0.931 64 H CA 1.241 57.427 56.048 0.231 0.000 1.090 64 H CB 0.719 30.544 29.762 0.106 0.000 1.433 64 H HN 1.091 nan 8.280 nan 0.000 0.437 65 A N 0.887 123.824 122.820 0.196 0.000 2.588 65 A HA 0.492 4.764 4.320 -0.080 0.000 0.309 65 A C -1.804 175.891 177.584 0.185 0.000 1.173 65 A CA -0.663 51.441 52.037 0.112 0.000 0.631 65 A CB 0.459 19.436 19.000 -0.039 0.000 1.364 65 A HN 0.107 nan 8.150 nan 0.000 0.526 66 F N 0.406 120.470 119.950 0.190 0.000 2.508 66 F HA 0.802 5.268 4.527 -0.101 0.000 0.325 66 F C -0.550 175.280 175.800 0.051 0.000 1.090 66 F CA -1.165 56.856 58.000 0.035 0.000 0.945 66 F CB 1.497 40.442 39.000 -0.091 0.000 1.156 66 F HN 0.404 nan 8.300 nan 0.000 0.463 67 N N 2.300 121.086 118.700 0.144 0.000 2.296 67 N HA 0.442 5.134 4.740 -0.080 0.000 0.294 67 N C -1.745 173.689 175.510 -0.127 0.000 1.033 67 N CA -0.649 52.407 53.050 0.009 0.000 0.839 67 N CB 2.919 41.401 38.487 -0.007 0.000 1.395 67 N HN 0.459 nan 8.380 nan 0.000 0.479 68 V N 2.214 121.894 119.914 -0.389 0.000 2.350 68 V HA 0.200 4.272 4.120 -0.080 0.000 0.276 68 V C 0.170 176.028 176.094 -0.394 0.000 1.028 68 V CA -0.508 61.450 62.300 -0.571 0.000 0.860 68 V CB 0.891 32.029 31.823 -1.141 0.000 0.990 68 V HN 0.580 nan 8.190 nan 0.000 0.453 69 E N 4.263 124.293 120.200 -0.284 0.000 2.242 69 E HA 0.635 4.936 4.350 -0.080 0.000 0.275 69 E C -1.331 175.106 176.600 -0.271 0.000 1.002 69 E CA -0.377 55.947 56.400 -0.128 0.000 0.841 69 E CB 1.661 31.312 29.700 -0.083 0.000 1.109 69 E HN 0.481 nan 8.360 nan 0.000 0.394 70 F N 0.360 120.310 119.950 -0.000 0.000 2.579 70 F HA 0.187 4.666 4.527 -0.080 0.000 0.324 70 F C 0.152 175.982 175.800 0.051 0.000 1.058 70 F CA -1.132 56.889 58.000 0.034 0.000 0.944 70 F CB 1.292 40.310 39.000 0.031 0.000 1.245 70 F HN 0.301 nan 8.300 nan 0.000 0.477 71 D N 1.440 121.982 120.400 0.237 0.000 2.336 71 D HA 0.098 4.690 4.640 -0.080 0.000 0.249 71 D C -0.094 176.329 176.300 0.205 0.000 1.213 71 D CA -0.143 53.959 54.000 0.171 0.000 0.870 71 D CB 0.437 41.311 40.800 0.122 0.000 1.076 71 D HN 0.532 nan 8.370 nan 0.000 0.483 72 D N 1.011 121.551 120.400 0.234 0.000 2.501 72 D HA -0.048 4.544 4.640 -0.080 0.000 0.226 72 D C 0.986 177.469 176.300 0.305 0.000 1.198 72 D CA -0.195 53.977 54.000 0.287 0.000 0.830 72 D CB -0.282 40.814 40.800 0.493 0.000 1.014 72 D HN 0.198 nan 8.370 nan 0.000 0.496 73 S N -1.256 114.567 115.700 0.205 0.000 2.489 73 S HA -0.018 4.404 4.470 -0.080 0.000 0.228 73 S C 0.843 175.529 174.600 0.143 0.000 0.995 73 S CA 0.205 58.510 58.200 0.175 0.000 0.934 73 S CB -0.006 63.264 63.200 0.116 0.000 0.771 73 S HN 0.296 nan 8.310 nan 0.000 0.522 74 Q N -0.039 119.831 119.800 0.117 0.000 2.495 74 Q HA 0.353 4.645 4.340 -0.080 0.000 0.287 74 Q C -1.901 174.123 176.000 0.040 0.000 1.078 74 Q CA -0.854 54.993 55.803 0.072 0.000 0.793 74 Q CB 1.593 30.366 28.738 0.059 0.000 1.459 74 Q HN 0.044 nan 8.270 nan 0.000 0.422 75 D N 1.774 122.179 120.400 0.009 0.000 2.498 75 D HA 0.067 4.659 4.640 -0.080 0.000 0.229 75 D C 0.056 176.357 176.300 0.002 0.000 1.188 75 D CA 0.579 54.566 54.000 -0.022 0.000 1.028 75 D CB 0.447 41.227 40.800 -0.034 0.000 1.087 75 D HN 0.229 nan 8.370 nan 0.000 0.510 76 K N 0.647 121.056 120.400 0.016 0.000 3.038 76 K HA 0.354 4.626 4.320 -0.080 0.000 0.232 76 K C 0.361 176.991 176.600 0.050 0.000 1.124 76 K CA -0.380 55.930 56.287 0.039 0.000 1.232 76 K CB -0.187 32.351 32.500 0.062 0.000 1.767 76 K HN 0.150 nan 8.250 nan 0.000 0.463 77 A N 3.112 125.959 122.820 0.046 0.000 2.395 77 A HA 0.369 4.640 4.320 -0.080 0.000 0.286 77 A C 0.089 177.759 177.584 0.142 0.000 1.193 77 A CA -0.261 51.833 52.037 0.095 0.000 0.852 77 A CB -0.577 18.321 19.000 -0.171 0.000 1.118 77 A HN 0.249 nan 8.150 nan 0.000 0.524 78 V N 1.118 121.148 119.914 0.192 0.000 3.040 78 V HA 0.873 4.945 4.120 -0.080 0.000 0.312 78 V C -0.882 175.242 176.094 0.051 0.000 1.115 78 V CA -1.125 61.244 62.300 0.116 0.000 0.998 78 V CB 1.761 33.585 31.823 0.002 0.000 1.042 78 V HN 0.830 nan 8.190 nan 0.000 0.433 79 L N 2.545 123.731 121.223 -0.061 0.000 2.362 79 L HA 0.859 5.151 4.340 -0.080 0.000 0.275 79 L C -0.364 176.397 176.870 -0.183 0.000 0.998 79 L CA 0.049 54.730 54.840 -0.264 0.000 0.820 79 L CB 1.471 43.133 42.059 -0.660 0.000 1.270 79 L HN 0.980 nan 8.230 nan 0.000 0.415 80 K N 2.735 123.027 120.400 -0.180 0.000 2.469 80 K HA 0.908 5.180 4.320 -0.080 0.000 0.268 80 K C -0.310 176.206 176.600 -0.140 0.000 1.027 80 K CA -0.578 55.640 56.287 -0.116 0.000 0.893 80 K CB 1.630 34.089 32.500 -0.067 0.000 1.460 80 K HN 0.915 nan 8.250 nan 0.000 0.449 81 G N -0.095 108.648 108.800 -0.094 0.000 2.642 81 G HA2 0.127 4.039 3.960 -0.080 0.000 0.231 81 G HA3 0.127 4.039 3.960 -0.080 0.000 0.231 81 G C 0.518 175.359 174.900 -0.098 0.000 1.338 81 G CA -0.022 45.032 45.100 -0.077 0.000 0.883 81 G HN 1.374 nan 8.290 nan 0.000 0.570 82 G N -0.844 107.936 108.800 -0.034 0.000 2.591 82 G HA2 -0.078 3.834 3.960 -0.080 0.000 0.298 82 G HA3 -0.078 3.834 3.960 -0.080 0.000 0.298 82 G C -0.310 174.595 174.900 0.010 0.000 1.195 82 G CA 1.753 46.868 45.100 0.026 0.000 0.989 82 G HN 1.590 nan 8.290 nan 0.000 0.551 83 P HA 0.243 nan 4.420 nan 0.000 0.251 83 P C 0.778 178.038 177.300 -0.066 0.000 1.223 83 P CA 0.259 63.346 63.100 -0.023 0.000 0.796 83 P CB 0.065 31.761 31.700 -0.006 0.000 1.068 84 L N 0.802 121.949 121.223 -0.126 0.000 2.349 84 L HA 0.301 4.593 4.340 -0.080 0.000 0.275 84 L C 0.305 177.182 176.870 0.010 0.000 1.115 84 L CA -0.059 54.715 54.840 -0.111 0.000 0.820 84 L CB 0.215 42.109 42.059 -0.275 0.000 1.135 84 L HN -0.233 nan 8.230 nan 0.000 0.445 85 D N 2.634 123.094 120.400 0.099 0.000 2.381 85 D HA 0.556 5.148 4.640 -0.080 0.000 0.235 85 D C 0.457 176.816 176.300 0.099 0.000 1.068 85 D CA 0.484 54.527 54.000 0.072 0.000 0.832 85 D CB 1.875 42.704 40.800 0.049 0.000 1.101 85 D HN 0.775 nan 8.370 nan 0.000 0.515 86 G N 2.172 110.996 108.800 0.039 0.000 2.548 86 G HA2 -0.149 3.762 3.960 -0.080 0.000 0.208 86 G HA3 -0.149 3.762 3.960 -0.080 0.000 0.208 86 G C -0.562 174.352 174.900 0.024 0.000 1.308 86 G CA -0.788 44.302 45.100 -0.017 0.000 0.924 86 G HN 0.439 nan 8.290 nan 0.000 0.540 87 T N 0.569 115.075 114.554 -0.080 0.000 2.823 87 T HA 0.638 4.940 4.350 -0.080 0.000 0.279 87 T C -1.020 173.581 174.700 -0.165 0.000 0.998 87 T CA -0.023 62.041 62.100 -0.059 0.000 0.994 87 T CB 1.333 70.132 68.868 -0.115 0.000 0.960 87 T HN 0.495 nan 8.240 nan 0.000 0.448 88 Y N 1.439 121.619 120.300 -0.200 0.000 2.341 88 Y HA 0.490 4.991 4.550 -0.082 0.000 0.338 88 Y C 0.590 176.362 175.900 -0.213 0.000 0.965 88 Y CA -1.099 56.873 58.100 -0.212 0.000 1.108 88 Y CB 1.533 39.897 38.460 -0.159 0.000 1.180 88 Y HN 0.378 nan 8.280 nan 0.000 0.458 89 R N 3.293 123.580 120.500 -0.356 0.000 2.297 89 R HA 0.378 4.670 4.340 -0.080 0.000 0.308 89 R C -1.041 175.168 176.300 -0.151 0.000 1.029 89 R CA -0.954 54.929 56.100 -0.361 0.000 0.929 89 R CB 0.706 30.533 30.300 -0.789 0.000 1.046 89 R HN 0.688 nan 8.270 nan 0.000 0.461 90 L N 5.884 127.095 121.223 -0.020 0.000 2.462 90 L HA 0.104 4.396 4.340 -0.080 0.000 0.272 90 L C 0.412 177.231 176.870 -0.086 0.000 1.166 90 L CA 0.835 55.523 54.840 -0.254 0.000 0.880 90 L CB 0.689 42.446 42.059 -0.504 0.000 1.142 90 L HN 0.869 nan 8.230 nan 0.000 0.473 91 I N 2.584 123.177 120.570 0.038 0.000 3.718 91 I HA 0.180 4.301 4.170 -0.080 0.000 0.297 91 I C -0.255 175.991 176.117 0.215 0.000 1.220 91 I CA 0.101 61.534 61.300 0.222 0.000 1.381 91 I CB 0.278 38.480 38.000 0.336 0.000 1.238 91 I HN 0.910 nan 8.210 nan 0.000 0.448 92 Q N 0.398 120.288 119.800 0.150 0.000 2.756 92 Q HA 0.372 4.664 4.340 -0.080 0.000 0.295 92 Q C -1.344 174.792 176.000 0.225 0.000 0.903 92 Q CA -0.818 55.119 55.803 0.224 0.000 0.768 92 Q CB 1.296 30.093 28.738 0.097 0.000 1.472 92 Q HN 0.140 nan 8.270 nan 0.000 0.416 93 F N -1.147 118.936 119.950 0.222 0.000 2.613 93 F HA 0.939 5.422 4.527 -0.074 0.000 0.314 93 F C -0.965 174.872 175.800 0.062 0.000 1.075 93 F CA -0.561 57.475 58.000 0.060 0.000 0.945 93 F CB 1.931 40.931 39.000 0.001 0.000 1.310 93 F HN 0.918 nan 8.300 nan 0.000 0.467 94 H N -0.653 118.541 119.070 0.206 0.000 2.918 94 H HA 0.632 5.143 4.556 -0.075 0.000 0.303 94 H C -2.310 172.881 175.328 -0.230 0.000 1.380 94 H CA -1.112 54.913 56.048 -0.038 0.000 1.134 94 H CB 1.646 31.368 29.762 -0.067 0.000 1.842 94 H HN 0.653 nan 8.280 nan 0.000 0.533 95 F N -0.284 119.588 119.950 -0.130 0.000 2.631 95 F HA 0.515 4.990 4.527 -0.087 0.000 0.328 95 F C 0.123 175.965 175.800 0.071 0.000 1.067 95 F CA -0.644 57.385 58.000 0.048 0.000 0.969 95 F CB 1.837 40.970 39.000 0.222 0.000 1.332 95 F HN 0.423 nan 8.300 nan 0.000 0.490 96 H N -0.051 119.353 119.070 0.556 0.000 2.667 96 H HA 0.369 4.881 4.556 -0.074 0.000 0.353 96 H C -1.529 174.129 175.328 0.550 0.000 1.072 96 H CA -0.876 55.378 56.048 0.343 0.000 1.214 96 H CB 2.190 32.113 29.762 0.268 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.575 123.116 121.300 0.402 0.000 3.042 97 W HA 0.684 5.285 4.660 -0.098 0.000 0.342 97 W C -0.787 175.938 176.519 0.345 0.000 1.240 97 W CA -1.311 56.235 57.345 0.335 0.000 1.166 97 W CB 0.486 30.168 29.460 0.369 0.000 1.469 97 W HN 0.684 nan 8.180 nan 0.000 0.579 98 G N -0.244 108.840 108.800 0.472 0.000 2.705 98 G HA2 0.428 4.340 3.960 -0.080 0.000 0.299 98 G HA3 0.428 4.340 3.960 -0.080 0.000 0.299 98 G C 0.178 175.311 174.900 0.389 0.000 1.315 98 G CA -0.420 44.915 45.100 0.391 0.000 1.045 98 G HN 0.938 nan 8.290 nan 0.000 0.517 99 S N -1.551 114.331 115.700 0.304 0.000 2.524 99 S HA 0.329 4.751 4.470 -0.080 0.000 0.216 99 S C 0.541 175.250 174.600 0.182 0.000 0.987 99 S CA -0.024 58.319 58.200 0.238 0.000 0.909 99 S CB -0.285 63.034 63.200 0.197 0.000 0.781 99 S HN 0.305 nan 8.310 nan 0.000 0.521 100 L N 0.675 122.001 121.223 0.171 0.000 2.393 100 L HA 0.505 4.796 4.340 -0.080 0.000 0.260 100 L C -0.149 176.777 176.870 0.093 0.000 1.002 100 L CA -0.901 54.006 54.840 0.113 0.000 0.818 100 L CB 1.602 43.719 42.059 0.095 0.000 1.369 100 L HN -0.209 nan 8.230 nan 0.000 0.412 101 D N 1.351 121.786 120.400 0.058 0.000 2.218 101 D HA -0.095 4.496 4.640 -0.080 0.000 0.204 101 D C 1.780 178.087 176.300 0.011 0.000 0.976 101 D CA 1.421 55.444 54.000 0.038 0.000 0.853 101 D CB 0.080 40.891 40.800 0.018 0.000 0.939 101 D HN 0.816 nan 8.370 nan 0.000 0.481 102 G N -0.163 108.638 108.800 0.001 0.000 2.956 102 G HA2 -0.029 3.882 3.960 -0.080 0.000 0.207 102 G HA3 -0.029 3.882 3.960 -0.080 0.000 0.207 102 G C 0.418 175.272 174.900 -0.077 0.000 1.162 102 G CA 0.069 45.145 45.100 -0.040 0.000 0.796 102 G HN 0.374 nan 8.290 nan 0.000 0.527 103 Q N -3.596 116.161 119.800 -0.071 0.000 2.630 103 Q HA 0.583 4.874 4.340 -0.080 0.000 0.295 103 Q C 0.093 175.949 176.000 -0.241 0.000 0.944 103 Q CA -0.496 55.173 55.803 -0.223 0.000 0.766 103 Q CB 1.350 30.015 28.738 -0.122 0.000 1.471 103 Q HN 0.418 nan 8.270 nan 0.000 0.416 104 G N 0.503 108.887 108.800 -0.693 0.000 3.211 104 G HA2 -0.171 3.741 3.960 -0.080 0.000 0.202 104 G HA3 -0.171 3.741 3.960 -0.080 0.000 0.202 104 G C 0.083 174.803 174.900 -0.300 0.000 1.035 104 G CA 0.089 44.933 45.100 -0.426 0.000 0.846 104 G HN 1.160 nan 8.290 nan 0.000 0.464 105 S N 0.436 116.017 115.700 -0.198 0.000 2.603 105 S HA 0.616 5.037 4.470 -0.080 0.000 0.268 105 S C 0.834 175.433 174.600 -0.001 0.000 1.317 105 S CA 0.606 58.863 58.200 0.095 0.000 1.012 105 S CB 2.097 65.509 63.200 0.354 0.000 0.926 105 S HN 0.367 nan 8.310 nan 0.000 0.539 106 E N 0.588 120.888 120.200 0.166 0.000 2.065 106 E HA 0.046 4.348 4.350 -0.080 0.000 0.191 106 E C -0.085 176.525 176.600 0.016 0.000 0.960 106 E CA 0.431 56.889 56.400 0.097 0.000 0.824 106 E CB -0.193 29.504 29.700 -0.005 0.000 0.793 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.646 119.833 119.070 0.196 0.000 2.615 107 H HA 0.136 4.644 4.556 -0.081 0.000 0.363 107 H C 0.085 175.569 175.328 0.260 0.000 1.148 107 H CA 0.497 56.666 56.048 0.201 0.000 1.401 107 H CB 0.933 30.856 29.762 0.269 0.000 1.461 107 H HN 0.038 nan 8.280 nan 0.000 0.588 108 T N -1.210 113.466 114.554 0.203 0.000 2.916 108 T HA 0.612 4.914 4.350 -0.080 0.000 0.292 108 T C -0.928 173.751 174.700 -0.035 0.000 1.055 108 T CA -1.019 61.097 62.100 0.027 0.000 1.009 108 T CB 1.230 70.069 68.868 -0.049 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.328 122.167 119.914 -0.125 0.000 2.376 109 V HA 0.370 4.442 4.120 -0.080 0.000 0.287 109 V C -0.529 175.486 176.094 -0.133 0.000 1.015 109 V CA -0.619 61.584 62.300 -0.161 0.000 0.834 109 V CB 0.712 32.483 31.823 -0.087 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.632 124.956 120.400 -0.126 0.000 2.708 110 D HA -0.172 4.420 4.640 -0.080 0.000 0.236 110 D C 1.025 177.281 176.300 -0.074 0.000 1.146 110 D CA 0.935 54.893 54.000 -0.070 0.000 0.662 110 D CB -0.463 40.321 40.800 -0.026 0.000 1.059 110 D HN 0.795 nan 8.370 nan 0.000 0.428 111 K N -2.655 117.692 120.400 -0.088 0.000 3.547 111 K HA -0.257 4.015 4.320 -0.080 0.000 0.309 111 K C 0.529 177.058 176.600 -0.119 0.000 1.324 111 K CA 1.291 57.528 56.287 -0.085 0.000 0.988 111 K CB -1.424 31.039 32.500 -0.061 0.000 1.261 111 K HN 0.611 nan 8.250 nan 0.000 0.444 112 K N 2.333 122.635 120.400 -0.162 0.000 2.322 112 K HA 0.138 4.410 4.320 -0.080 0.000 0.283 112 K C -0.448 175.969 176.600 -0.305 0.000 1.042 112 K CA 0.035 56.170 56.287 -0.253 0.000 0.958 112 K CB 0.533 32.831 32.500 -0.338 0.000 0.984 112 K HN -0.026 nan 8.250 nan 0.000 0.473 113 K N 3.635 123.853 120.400 -0.303 0.000 2.185 113 K HA 0.188 4.460 4.320 -0.080 0.000 0.269 113 K C -0.897 175.511 176.600 -0.320 0.000 0.987 113 K CA -0.617 55.505 56.287 -0.275 0.000 0.865 113 K CB 0.916 33.243 32.500 -0.289 0.000 1.090 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N 0.032 120.215 120.300 -0.195 0.000 2.392 114 Y HA 0.165 4.666 4.550 -0.081 0.000 0.323 114 Y C 1.451 177.328 175.900 -0.038 0.000 1.291 114 Y CA -0.090 57.950 58.100 -0.099 0.000 1.345 114 Y CB 1.045 39.485 38.460 -0.034 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.869 123.807 122.820 0.198 0.000 2.015 115 A HA 0.332 4.604 4.320 -0.080 0.000 0.219 115 A C 0.805 178.523 177.584 0.224 0.000 1.163 115 A CA 1.693 53.817 52.037 0.146 0.000 0.646 115 A CB -0.557 18.513 19.000 0.116 0.000 0.806 115 A HN 0.766 nan 8.150 nan 0.000 0.448 116 A N -1.880 121.123 122.820 0.306 0.000 2.564 116 A HA 0.669 4.941 4.320 -0.080 0.000 0.291 116 A C -1.054 176.785 177.584 0.425 0.000 1.102 116 A CA -0.188 52.095 52.037 0.411 0.000 0.660 116 A CB 0.694 19.981 19.000 0.479 0.000 1.283 116 A HN 0.220 nan 8.150 nan 0.000 0.430 117 E N -0.125 120.339 120.200 0.441 0.000 2.291 117 E HA 0.493 4.794 4.350 -0.080 0.000 0.276 117 E C -2.058 174.612 176.600 0.117 0.000 0.896 117 E CA -0.631 55.927 56.400 0.263 0.000 0.774 117 E CB 1.774 31.597 29.700 0.205 0.000 1.227 117 E HN 0.780 nan 8.360 nan 0.000 0.413 118 L N 4.529 125.737 121.223 -0.025 0.000 2.289 118 L HA 0.435 4.727 4.340 -0.080 0.000 0.285 118 L C -1.454 175.288 176.870 -0.214 0.000 1.049 118 L CA -0.028 54.577 54.840 -0.392 0.000 0.804 118 L CB 0.944 42.752 42.059 -0.418 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.479 124.348 119.070 -0.335 0.000 2.646 119 H HA 0.474 4.981 4.556 -0.082 0.000 0.328 119 H C -1.079 174.124 175.328 -0.209 0.000 0.998 119 H CA -0.830 55.098 56.048 -0.201 0.000 1.225 119 H CB 1.446 31.094 29.762 -0.190 0.000 1.457 119 H HN 0.502 nan 8.280 nan 0.000 0.505 120 L N 4.644 125.902 121.223 0.059 0.000 2.262 120 L HA 0.276 4.568 4.340 -0.080 0.000 0.288 120 L C -0.444 176.391 176.870 -0.059 0.000 1.035 120 L CA -0.739 54.113 54.840 0.021 0.000 0.820 120 L CB 1.197 43.314 42.059 0.096 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.826 122.686 119.914 -0.089 0.000 2.432 121 V HA 0.331 4.403 4.120 -0.080 0.000 0.275 121 V C -0.417 175.588 176.094 -0.147 0.000 1.043 121 V CA -0.573 61.726 62.300 -0.002 0.000 0.925 121 V CB 0.747 32.685 31.823 0.190 0.000 0.985 121 V HN 0.628 nan 8.190 nan 0.000 0.466 122 H N 3.323 122.495 119.070 0.170 0.000 2.690 122 H HA 0.649 5.158 4.556 -0.078 0.000 0.368 122 H C -0.734 174.819 175.328 0.374 0.000 1.150 122 H CA -0.726 55.444 56.048 0.205 0.000 1.174 122 H CB 1.563 31.392 29.762 0.113 0.000 1.684 122 H HN 0.782 nan 8.280 nan 0.000 0.538 123 W N 0.987 122.499 121.300 0.353 0.000 2.689 123 W HA 0.430 5.042 4.660 -0.081 0.000 0.340 123 W C -0.667 175.831 176.519 -0.035 0.000 1.060 123 W CA -0.927 56.540 57.345 0.203 0.000 1.218 123 W CB 0.917 30.488 29.460 0.184 0.000 1.410 123 W HN 0.455 nan 8.180 nan 0.000 0.528 124 N N 3.185 121.814 118.700 -0.119 0.000 2.427 124 N HA -0.010 4.682 4.740 -0.080 0.000 0.269 124 N C 0.655 176.029 175.510 -0.228 0.000 1.235 124 N CA 0.570 53.199 53.050 -0.702 0.000 0.934 124 N CB 0.826 38.964 38.487 -0.583 0.000 1.121 124 N HN 0.536 nan 8.380 nan 0.000 0.480 128 Y N 1.743 122.085 120.300 0.070 0.000 2.485 128 Y HA 0.276 4.778 4.550 -0.081 0.000 0.260 128 Y C 1.742 177.688 175.900 0.076 0.000 1.173 128 Y CA 0.188 58.322 58.100 0.057 0.000 1.252 128 Y CB 1.398 39.870 38.460 0.020 0.000 1.123 128 Y HN 0.452 nan 8.280 nan 0.000 0.524 129 G N 1.189 110.150 108.800 0.269 0.000 2.779 129 G HA2 -0.389 3.523 3.960 -0.080 0.000 0.230 129 G HA3 -0.389 3.523 3.960 -0.080 0.000 0.230 129 G C -0.075 174.847 174.900 0.037 0.000 1.243 129 G CA 0.927 46.148 45.100 0.202 0.000 0.769 129 G HN 0.522 nan 8.290 nan 0.000 0.516 130 D N -2.004 118.235 120.400 -0.267 0.000 2.626 130 D HA 0.576 5.167 4.640 -0.080 0.000 0.278 130 D C 0.593 176.387 176.300 -0.844 0.000 1.211 130 D CA -0.273 53.239 54.000 -0.812 0.000 0.903 130 D CB -0.025 40.552 40.800 -0.372 0.000 1.408 130 D HN 0.261 nan 8.370 nan 0.000 0.454 131 F N 0.754 120.018 119.950 -1.142 0.000 2.134 131 F HA 0.081 4.563 4.527 -0.074 0.000 0.299 131 F C 2.133 177.755 175.800 -0.298 0.000 1.097 131 F CA 2.395 59.983 58.000 -0.687 0.000 1.264 131 F CB -0.341 38.324 39.000 -0.557 0.000 1.001 131 F HN 0.510 nan 8.300 nan 0.000 0.479 132 G N 0.264 109.001 108.800 -0.105 0.000 2.422 132 G HA2 -0.220 3.691 3.960 -0.080 0.000 0.218 132 G HA3 -0.220 3.691 3.960 -0.080 0.000 0.218 132 G C 1.709 176.503 174.900 -0.178 0.000 1.146 132 G CA 0.632 45.675 45.100 -0.096 0.000 0.769 132 G HN 0.174 nan 8.290 nan 0.000 0.547 133 K N 0.922 121.220 120.400 -0.170 0.000 2.155 133 K HA 0.191 4.463 4.320 -0.080 0.000 0.203 133 K C 2.797 179.256 176.600 -0.234 0.000 1.052 133 K CA 0.965 57.162 56.287 -0.149 0.000 0.948 133 K CB -0.694 31.770 32.500 -0.060 0.000 0.728 133 K HN 0.254 nan 8.250 nan 0.000 0.448 134 A N 1.491 124.179 122.820 -0.220 0.000 1.933 134 A HA -0.118 4.154 4.320 -0.080 0.000 0.218 134 A C 2.027 179.406 177.584 -0.341 0.000 1.175 134 A CA 1.766 53.677 52.037 -0.210 0.000 0.628 134 A CB -0.718 18.263 19.000 -0.033 0.000 0.814 134 A HN 0.148 nan 8.150 nan 0.000 0.444 135 V N -2.834 116.827 119.914 -0.421 0.000 3.611 135 V HA 0.052 4.123 4.120 -0.080 0.000 0.281 135 V C 0.928 176.882 176.094 -0.235 0.000 1.247 135 V CA 1.202 63.292 62.300 -0.350 0.000 1.198 135 V CB -1.013 30.567 31.823 -0.405 0.000 0.977 135 V HN 0.596 nan 8.190 nan 0.000 0.445 136 Q N -0.096 119.549 119.800 -0.259 0.000 2.159 136 Q HA 0.311 4.603 4.340 -0.080 0.000 0.217 136 Q C -0.301 175.545 176.000 -0.257 0.000 0.818 136 Q CA -0.106 55.572 55.803 -0.209 0.000 1.008 136 Q CB 0.802 29.429 28.738 -0.184 0.000 1.148 136 Q HN 0.670 nan 8.270 nan 0.000 0.491 137 Q N 0.374 119.976 119.800 -0.331 0.000 2.365 137 Q HA 0.257 4.548 4.340 -0.080 0.000 0.269 137 Q C -2.086 173.813 176.000 -0.167 0.000 1.061 137 Q CA -2.100 53.489 55.803 -0.355 0.000 0.816 137 Q CB 1.615 29.852 28.738 -0.833 0.000 1.325 137 Q HN -0.094 nan 8.270 nan 0.000 0.446 138 P HA -0.131 nan 4.420 nan 0.000 0.222 138 P C 0.018 177.337 177.300 0.031 0.000 1.147 138 P CA 1.275 64.367 63.100 -0.013 0.000 0.790 138 P CB 0.383 32.088 31.700 0.009 0.000 0.780 139 D N -1.556 118.891 120.400 0.078 0.000 2.804 139 D HA 0.162 4.754 4.640 -0.080 0.000 0.308 139 D C 1.448 177.918 176.300 0.284 0.000 1.371 139 D CA -0.589 53.518 54.000 0.179 0.000 0.823 139 D CB -0.846 40.081 40.800 0.213 0.000 1.126 139 D HN -0.011 nan 8.370 nan 0.000 0.467 140 G N 0.102 108.987 108.800 0.141 0.000 2.464 140 G HA2 0.181 4.092 3.960 -0.080 0.000 0.217 140 G HA3 0.181 4.092 3.960 -0.080 0.000 0.217 140 G C 0.585 175.620 174.900 0.226 0.000 1.138 140 G CA 0.302 45.492 45.100 0.151 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.628 120.721 121.223 0.209 0.000 2.333 141 L HA 0.779 5.071 4.340 -0.080 0.000 0.263 141 L C -0.694 176.245 176.870 0.115 0.000 1.014 141 L CA -1.227 53.751 54.840 0.230 0.000 0.820 141 L CB 2.498 44.581 42.059 0.040 0.000 1.352 141 L HN -0.007 nan 8.230 nan 0.000 0.421 142 A N 1.404 124.234 122.820 0.017 0.000 2.375 142 A HA 0.756 5.027 4.320 -0.080 0.000 0.295 142 A C -1.278 176.166 177.584 -0.233 0.000 1.066 142 A CA -0.432 51.395 52.037 -0.349 0.000 0.722 142 A CB 1.638 20.165 19.000 -0.789 0.000 1.206 142 A HN 0.323 nan 8.150 nan 0.000 0.435 143 V N 3.164 122.760 119.914 -0.531 0.000 2.448 143 V HA 0.424 4.495 4.120 -0.080 0.000 0.295 143 V C -0.584 175.304 176.094 -0.343 0.000 1.025 143 V CA -0.552 61.445 62.300 -0.505 0.000 0.859 143 V CB 1.464 32.569 31.823 -1.196 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 5.193 126.384 121.223 -0.052 0.000 2.260 144 L HA 0.792 5.084 4.340 -0.080 0.000 0.289 144 L C 0.549 177.480 176.870 0.102 0.000 1.057 144 L CA 0.383 55.222 54.840 -0.002 0.000 0.811 144 L CB 0.693 42.783 42.059 0.052 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.292 115.182 108.800 0.150 0.000 2.356 145 G HA2 0.653 4.565 3.960 -0.080 0.000 0.322 145 G HA3 0.653 4.565 3.960 -0.080 0.000 0.322 145 G C -0.945 173.912 174.900 -0.072 0.000 1.125 145 G CA -0.465 44.761 45.100 0.211 0.000 0.885 145 G HN 0.600 nan 8.290 nan 0.000 0.467 146 I N 1.376 121.876 120.570 -0.118 0.000 2.499 146 I HA 0.301 4.423 4.170 -0.080 0.000 0.288 146 I C -0.866 175.140 176.117 -0.186 0.000 1.048 146 I CA -0.655 60.540 61.300 -0.175 0.000 1.062 146 I CB 2.157 40.129 38.000 -0.048 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.775 125.681 119.950 -0.073 0.000 2.418 147 F HA 0.410 4.888 4.527 -0.081 0.000 0.341 147 F C -0.028 175.709 175.800 -0.104 0.000 1.120 147 F CA -0.355 57.513 58.000 -0.219 0.000 1.232 147 F CB 0.603 39.069 39.000 -0.890 0.000 1.175 147 F HN 0.149 nan 8.300 nan 0.000 0.569 148 L N 3.074 124.444 121.223 0.245 0.000 2.341 148 L HA 0.473 4.765 4.340 -0.080 0.000 0.278 148 L C -0.393 176.634 176.870 0.262 0.000 1.005 148 L CA -0.708 54.265 54.840 0.222 0.000 0.818 148 L CB 1.822 44.024 42.059 0.239 0.000 1.259 148 L HN 0.612 nan 8.230 nan 0.000 0.418 149 K N 1.783 122.312 120.400 0.215 0.000 2.328 149 K HA 0.813 5.084 4.320 -0.080 0.000 0.246 149 K C -1.315 175.343 176.600 0.098 0.000 0.955 149 K CA -0.913 55.500 56.287 0.209 0.000 0.817 149 K CB 2.091 34.742 32.500 0.252 0.000 1.208 149 K HN 0.170 nan 8.250 nan 0.000 0.432 150 V N 1.814 121.763 119.914 0.060 0.000 2.432 150 V HA 0.504 4.576 4.120 -0.080 0.000 0.271 150 V C 0.524 176.627 176.094 0.016 0.000 1.046 150 V CA 0.664 62.973 62.300 0.015 0.000 0.945 150 V CB 0.293 32.115 31.823 -0.002 0.000 0.992 150 V HN 1.105 nan 8.190 nan 0.000 0.471 151 G N 3.656 112.460 108.800 0.006 0.000 3.074 151 G HA2 0.256 4.168 3.960 -0.080 0.000 0.127 151 G HA3 0.256 4.168 3.960 -0.080 0.000 0.127 151 G C -0.074 174.826 174.900 0.001 0.000 1.216 151 G CA 0.258 45.363 45.100 0.008 0.000 1.390 151 G HN 0.819 nan 8.290 nan 0.000 0.676 152 S N 0.606 116.310 115.700 0.007 0.000 2.585 152 S HA 0.643 5.065 4.470 -0.080 0.000 0.273 152 S C 0.557 175.158 174.600 0.001 0.000 1.339 152 S CA 0.470 58.673 58.200 0.004 0.000 1.028 152 S CB 1.296 64.503 63.200 0.010 0.000 0.906 152 S HN 1.769 nan 8.310 nan 0.000 0.528 153 A N 1.402 124.221 122.820 -0.003 0.000 2.386 153 A HA 0.478 4.750 4.320 -0.080 0.000 0.248 153 A C 0.288 177.880 177.584 0.014 0.000 1.082 153 A CA -0.464 51.570 52.037 -0.005 0.000 0.789 153 A CB 0.000 18.997 19.000 -0.006 0.000 1.025 153 A HN 0.789 nan 8.150 nan 0.000 0.490 154 K N 2.556 122.970 120.400 0.022 0.000 2.292 154 K HA 0.440 4.712 4.320 -0.080 0.000 0.270 154 K C -2.288 174.353 176.600 0.069 0.000 1.062 154 K CA -2.216 54.103 56.287 0.053 0.000 0.916 154 K CB 0.997 33.543 32.500 0.077 0.000 1.166 154 K HN 0.280 nan 8.250 nan 0.000 0.458 155 P HA -0.130 nan 4.420 nan 0.000 0.216 155 P C 0.837 178.202 177.300 0.108 0.000 1.153 155 P CA 1.227 64.368 63.100 0.068 0.000 0.858 155 P CB 0.254 31.983 31.700 0.047 0.000 0.789 156 G N -1.023 107.847 108.800 0.117 0.000 2.708 156 G HA2 -0.157 3.754 3.960 -0.080 0.000 0.210 156 G HA3 -0.157 3.754 3.960 -0.080 0.000 0.210 156 G C 1.225 176.325 174.900 0.333 0.000 1.141 156 G CA 0.158 45.355 45.100 0.161 0.000 0.788 156 G HN 0.244 nan 8.290 nan 0.000 0.531 157 L N -0.713 120.682 121.223 0.286 0.000 2.515 157 L HA 0.348 4.640 4.340 -0.080 0.000 0.223 157 L C 2.410 179.437 176.870 0.261 0.000 1.079 157 L CA 0.824 55.866 54.840 0.337 0.000 0.857 157 L CB 0.132 42.329 42.059 0.231 0.000 1.050 157 L HN 0.129 nan 8.230 nan 0.000 0.476 158 Q N 0.252 120.167 119.800 0.193 0.000 2.152 158 Q HA -0.218 4.074 4.340 -0.080 0.000 0.206 158 Q C 1.968 178.065 176.000 0.163 0.000 0.985 158 Q CA 1.719 57.602 55.803 0.133 0.000 0.863 158 Q CB -0.071 28.724 28.738 0.095 0.000 0.904 158 Q HN 0.274 nan 8.270 nan 0.000 0.422 159 K N -0.653 119.907 120.400 0.267 0.000 2.103 159 K HA -0.081 4.190 4.320 -0.080 0.000 0.207 159 K C 2.053 178.841 176.600 0.313 0.000 1.048 159 K CA 1.220 57.691 56.287 0.307 0.000 0.930 159 K CB -0.615 32.143 32.500 0.431 0.000 0.716 159 K HN 0.174 nan 8.250 nan 0.000 0.444 160 V N 0.974 121.030 119.914 0.236 0.000 2.307 160 V HA -0.181 3.890 4.120 -0.080 0.000 0.245 160 V C 2.520 178.484 176.094 -0.217 0.000 1.045 160 V CA 1.224 63.471 62.300 -0.088 0.000 1.024 160 V CB -0.405 31.397 31.823 -0.036 0.000 0.651 160 V HN -0.047 nan 8.190 nan 0.000 0.449 161 V N 0.360 120.238 119.914 -0.060 0.000 2.287 161 V HA -0.288 3.783 4.120 -0.080 0.000 0.248 161 V C 2.192 178.221 176.094 -0.108 0.000 1.053 161 V CA 2.295 64.548 62.300 -0.078 0.000 1.027 161 V CB -0.695 31.124 31.823 -0.006 0.000 0.646 161 V HN 0.582 nan 8.190 nan 0.000 0.447 162 D N -0.750 119.624 120.400 -0.044 0.000 2.312 162 D HA -0.074 4.517 4.640 -0.080 0.000 0.211 162 D C 1.850 178.112 176.300 -0.063 0.000 0.964 162 D CA 0.912 54.890 54.000 -0.035 0.000 0.877 162 D CB 0.277 41.086 40.800 0.014 0.000 0.924 162 D HN 0.390 nan 8.370 nan 0.000 0.515 163 V N 0.577 120.425 119.914 -0.111 0.000 3.506 163 V HA 0.014 4.086 4.120 -0.080 0.000 0.263 163 V C 2.053 177.995 176.094 -0.253 0.000 1.203 163 V CA 0.283 62.495 62.300 -0.147 0.000 1.133 163 V CB -0.112 31.620 31.823 -0.152 0.000 0.802 163 V HN 0.114 nan 8.190 nan 0.000 0.459 164 L N -0.346 120.683 121.223 -0.323 0.000 2.187 164 L HA -0.148 4.143 4.340 -0.080 0.000 0.213 164 L C 2.161 178.902 176.870 -0.215 0.000 1.100 164 L CA 1.600 56.223 54.840 -0.361 0.000 0.765 164 L CB -0.671 41.137 42.059 -0.418 0.000 0.904 164 L HN 0.346 nan 8.230 nan 0.000 0.437 165 D N -0.303 120.007 120.400 -0.151 0.000 2.264 165 D HA -0.121 4.470 4.640 -0.080 0.000 0.208 165 D C 2.232 178.478 176.300 -0.090 0.000 0.966 165 D CA 1.597 55.537 54.000 -0.100 0.000 0.864 165 D CB 0.162 40.919 40.800 -0.071 0.000 0.933 165 D HN 0.394 nan 8.370 nan 0.000 0.499 166 S N 0.237 115.874 115.700 -0.105 0.000 2.558 166 S HA 0.004 4.426 4.470 -0.080 0.000 0.217 166 S C 1.413 175.956 174.600 -0.095 0.000 0.975 166 S CA -0.271 57.877 58.200 -0.086 0.000 0.912 166 S CB -0.339 62.816 63.200 -0.075 0.000 0.776 166 S HN 0.403 nan 8.310 nan 0.000 0.526 167 I N -2.296 118.198 120.570 -0.125 0.000 3.083 167 I HA 0.489 4.611 4.170 -0.080 0.000 0.336 167 I C 1.009 177.068 176.117 -0.096 0.000 1.497 167 I CA -0.754 60.477 61.300 -0.115 0.000 0.936 167 I CB 0.424 38.333 38.000 -0.152 0.000 1.671 167 I HN -0.038 nan 8.210 nan 0.000 0.535 168 K N 1.926 122.278 120.400 -0.080 0.000 2.063 168 K HA -0.087 4.185 4.320 -0.080 0.000 0.208 168 K C 0.779 177.356 176.600 -0.039 0.000 1.048 168 K CA 2.041 58.292 56.287 -0.060 0.000 0.928 168 K CB 0.042 32.514 32.500 -0.048 0.000 0.713 168 K HN 0.700 nan 8.250 nan 0.000 0.442 169 T N -1.466 113.066 114.554 -0.036 0.000 2.940 169 T HA 0.235 4.537 4.350 -0.080 0.000 0.288 169 T C -0.582 174.098 174.700 -0.033 0.000 1.033 169 T CA -1.101 60.982 62.100 -0.027 0.000 1.033 169 T CB 1.884 70.738 68.868 -0.023 0.000 1.079 169 T HN 0.107 nan 8.240 nan 0.000 0.496 170 K N 0.210 120.588 120.400 -0.036 0.000 2.511 170 K HA 0.287 4.559 4.320 -0.080 0.000 0.280 170 K C 1.390 177.955 176.600 -0.058 0.000 1.008 170 K CA 1.312 57.563 56.287 -0.061 0.000 1.050 170 K CB -0.677 31.765 32.500 -0.097 0.000 0.889 170 K HN 1.124 nan 8.250 nan 0.000 0.484 171 G N 3.112 111.878 108.800 -0.057 0.000 2.234 171 G HA2 -0.197 3.715 3.960 -0.080 0.000 0.235 171 G HA3 -0.197 3.715 3.960 -0.080 0.000 0.235 171 G C -0.306 174.569 174.900 -0.042 0.000 0.997 171 G CA -0.203 44.868 45.100 -0.048 0.000 0.623 171 G HN 0.545 nan 8.290 nan 0.000 0.514 172 K N 1.602 121.976 120.400 -0.044 0.000 2.298 172 K HA 0.587 4.859 4.320 -0.080 0.000 0.280 172 K C 0.499 177.066 176.600 -0.056 0.000 1.032 172 K CA 0.615 56.873 56.287 -0.047 0.000 0.958 172 K CB 1.477 33.946 32.500 -0.051 0.000 0.978 172 K HN 0.762 nan 8.250 nan 0.000 0.472 173 S N 0.247 115.914 115.700 -0.056 0.000 2.632 173 S HA 0.888 5.309 4.470 -0.080 0.000 0.289 173 S C -1.150 173.412 174.600 -0.062 0.000 1.115 173 S CA -0.880 57.281 58.200 -0.065 0.000 0.889 173 S CB 2.264 65.433 63.200 -0.052 0.000 1.116 173 S HN 0.602 nan 8.310 nan 0.000 0.486 174 A N 0.893 123.673 122.820 -0.067 0.000 2.574 174 A HA 0.636 4.907 4.320 -0.080 0.000 0.297 174 A C -1.468 176.117 177.584 0.000 0.000 1.062 174 A CA -0.843 51.170 52.037 -0.039 0.000 0.686 174 A CB 0.930 19.897 19.000 -0.055 0.000 1.285 174 A HN 0.804 nan 8.150 nan 0.000 0.403 175 D N 0.556 120.971 120.400 0.025 0.000 2.488 175 D HA 0.273 4.865 4.640 -0.080 0.000 0.238 175 D C -1.130 175.260 176.300 0.149 0.000 1.138 175 D CA 1.395 55.425 54.000 0.049 0.000 0.873 175 D CB 0.565 41.379 40.800 0.025 0.000 1.183 175 D HN 0.340 nan 8.370 nan 0.000 0.458 176 F N 1.977 121.870 119.950 -0.095 0.000 2.872 176 F HA 0.075 4.561 4.527 -0.068 0.000 0.363 176 F C -0.068 175.682 175.800 -0.082 0.000 1.357 176 F CA -0.571 57.368 58.000 -0.101 0.000 1.174 176 F CB 0.428 39.325 39.000 -0.171 0.000 1.860 176 F HN 0.071 nan 8.300 nan 0.000 0.615 177 T N -1.498 112.961 114.554 -0.157 0.000 2.902 177 T HA 0.347 4.649 4.350 -0.080 0.000 0.280 177 T C 0.460 175.050 174.700 -0.182 0.000 0.992 177 T CA -0.282 61.733 62.100 -0.141 0.000 1.015 177 T CB 1.196 70.023 68.868 -0.069 0.000 1.044 177 T HN 0.452 nan 8.240 nan 0.000 0.520 178 N N -1.413 117.231 118.700 -0.094 0.000 2.714 178 N HA -0.186 4.506 4.740 -0.080 0.000 0.250 178 N C -1.002 174.471 175.510 -0.062 0.000 1.117 178 N CA 0.547 53.560 53.050 -0.061 0.000 0.719 178 N CB -1.772 36.678 38.487 -0.061 0.000 1.081 178 N HN 0.639 nan 8.380 nan 0.000 0.557 179 F N 1.523 121.346 119.950 -0.211 0.000 2.411 179 F HA 0.347 4.831 4.527 -0.072 0.000 0.350 179 F C 0.158 176.032 175.800 0.123 0.000 1.114 179 F CA -1.137 56.784 58.000 -0.132 0.000 1.135 179 F CB 0.783 39.645 39.000 -0.230 0.000 1.120 179 F HN -0.052 nan 8.300 nan 0.000 0.495 180 D N 8.715 128.717 120.400 -0.663 0.000 2.396 180 D HA 0.239 4.830 4.640 -0.080 0.000 0.225 180 D C -1.703 174.280 176.300 -0.528 0.000 1.121 180 D CA -2.279 51.498 54.000 -0.372 0.000 0.853 180 D CB 1.737 42.401 40.800 -0.228 0.000 1.043 180 D HN 0.328 nan 8.370 nan 0.000 0.500 181 P HA -0.079 nan 4.420 nan 0.000 0.228 181 P C 0.998 178.339 177.300 0.069 0.000 1.151 181 P CA 0.367 63.496 63.100 0.048 0.000 0.770 181 P CB 0.450 32.164 31.700 0.022 0.000 0.786 182 R N -0.162 120.389 120.500 0.084 0.000 2.193 182 R HA -0.006 4.285 4.340 -0.080 0.000 0.229 182 R C 2.402 178.718 176.300 0.026 0.000 1.110 182 R CA 1.207 57.367 56.100 0.100 0.000 0.988 182 R CB -0.901 29.440 30.300 0.068 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.135 108.917 108.800 -0.031 0.000 2.848 183 G HA2 -0.061 3.851 3.960 -0.080 0.000 0.208 183 G HA3 -0.061 3.851 3.960 -0.080 0.000 0.208 183 G C 1.081 176.021 174.900 0.066 0.000 1.152 183 G CA 0.038 45.136 45.100 -0.003 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.019 121.251 121.223 0.078 0.000 2.693 184 L HA 0.395 4.687 4.340 -0.080 0.000 0.235 184 L C 0.460 177.372 176.870 0.069 0.000 1.127 184 L CA -0.175 54.730 54.840 0.107 0.000 0.914 184 L CB 0.150 42.259 42.059 0.083 0.000 1.193 184 L HN 0.060 nan 8.230 nan 0.000 0.502 185 L N 1.002 122.253 121.223 0.048 0.000 2.379 185 L HA 0.417 4.708 4.340 -0.080 0.000 0.269 185 L C -1.964 174.917 176.870 0.018 0.000 1.084 185 L CA -1.786 53.069 54.840 0.024 0.000 0.802 185 L CB 0.510 42.570 42.059 0.002 0.000 1.175 185 L HN -0.165 nan 8.230 nan 0.000 0.448 186 P HA 0.208 nan 4.420 nan 0.000 0.297 186 P C -0.214 177.078 177.300 -0.013 0.000 1.307 186 P CA -0.490 62.612 63.100 0.004 0.000 0.773 186 P CB 1.067 32.768 31.700 0.002 0.000 1.265 187 E N -0.673 119.516 120.200 -0.018 0.000 2.046 187 E HA -0.039 4.263 4.350 -0.080 0.000 0.190 187 E C 0.898 177.472 176.600 -0.042 0.000 0.982 187 E CA 0.922 57.305 56.400 -0.028 0.000 0.800 187 E CB -0.219 29.464 29.700 -0.027 0.000 0.756 187 E HN 0.297 nan 8.360 nan 0.000 0.449 188 S N 0.031 115.698 115.700 -0.054 0.000 2.562 188 S HA 0.222 4.644 4.470 -0.080 0.000 0.275 188 S C 0.447 175.008 174.600 -0.066 0.000 1.281 188 S CA -0.512 57.643 58.200 -0.075 0.000 1.045 188 S CB 0.635 63.764 63.200 -0.118 0.000 0.962 188 S HN 0.150 nan 8.310 nan 0.000 0.503 189 L N 2.779 123.973 121.223 -0.049 0.000 2.741 189 L HA 0.295 4.587 4.340 -0.080 0.000 0.237 189 L C -0.143 176.767 176.870 0.066 0.000 1.178 189 L CA -0.273 54.570 54.840 0.004 0.000 0.973 189 L CB -0.039 42.027 42.059 0.011 0.000 1.255 189 L HN 0.539 nan 8.230 nan 0.000 0.498 190 D N 1.194 121.543 120.400 -0.085 0.000 2.472 190 D HA 0.184 4.775 4.640 -0.080 0.000 0.237 190 D C -0.439 175.793 176.300 -0.113 0.000 1.141 190 D CA 0.817 54.697 54.000 -0.200 0.000 0.875 190 D CB 0.579 41.004 40.800 -0.625 0.000 1.192 190 D HN 0.129 nan 8.370 nan 0.000 0.450 191 Y N -1.131 119.140 120.300 -0.048 0.000 2.670 191 Y HA 0.626 5.128 4.550 -0.080 0.000 0.334 191 Y C -1.624 174.265 175.900 -0.020 0.000 1.185 191 Y CA -1.446 56.611 58.100 -0.071 0.000 1.053 191 Y CB 1.007 39.467 38.460 -0.000 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.830 122.408 121.300 0.463 0.000 2.689 192 W HA 0.641 5.252 4.660 -0.082 0.000 0.340 192 W C -0.811 175.969 176.519 0.435 0.000 1.060 192 W CA -0.741 56.805 57.345 0.335 0.000 1.218 192 W CB 2.377 31.999 29.460 0.271 0.000 1.410 192 W HN 0.738 nan 8.180 nan 0.000 0.528 193 T N 2.477 117.390 114.554 0.599 0.000 2.916 193 T HA 0.693 4.995 4.350 -0.080 0.000 0.305 193 T C -1.680 173.277 174.700 0.428 0.000 1.119 193 T CA -0.214 62.151 62.100 0.441 0.000 1.008 193 T CB 1.476 70.550 68.868 0.342 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.639 122.073 120.300 0.223 0.000 2.641 194 Y HA 0.739 5.240 4.550 -0.081 0.000 0.333 194 Y C -3.275 172.755 175.900 0.217 0.000 1.174 194 Y CA -2.301 55.909 58.100 0.183 0.000 1.057 194 Y CB 0.798 39.353 38.460 0.158 0.000 1.322 194 Y HN 0.405 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.511 176.873 177.300 0.140 0.000 1.281 195 P CA 0.406 63.540 63.100 0.057 0.000 0.781 195 P CB 1.903 33.670 31.700 0.112 0.000 0.903 196 G N 1.883 110.766 108.800 0.139 0.000 3.003 196 G HA2 0.658 4.570 3.960 -0.080 0.000 0.243 196 G HA3 0.658 4.570 3.960 -0.080 0.000 0.243 196 G C -0.894 174.190 174.900 0.306 0.000 1.176 196 G CA -0.382 44.915 45.100 0.329 0.000 0.812 196 G HN 0.639 nan 8.290 nan 0.000 0.584 197 S N -1.549 114.402 115.700 0.418 0.000 2.732 197 S HA 0.723 5.144 4.470 -0.080 0.000 0.293 197 S C -0.550 174.286 174.600 0.392 0.000 1.159 197 S CA -0.781 57.594 58.200 0.291 0.000 0.847 197 S CB 0.958 64.268 63.200 0.183 0.000 1.169 197 S HN 0.603 nan 8.310 nan 0.000 0.501 198 L N 1.490 122.838 121.223 0.209 0.000 2.439 198 L HA 0.292 4.584 4.340 -0.080 0.000 0.269 198 L C 1.672 178.664 176.870 0.204 0.000 1.179 198 L CA -0.018 54.944 54.840 0.204 0.000 0.828 198 L CB 0.724 42.814 42.059 0.052 0.000 1.106 198 L HN 1.091 nan 8.230 nan 0.000 0.467 199 T N -3.449 111.269 114.554 0.272 0.000 3.107 199 T HA 0.070 4.372 4.350 -0.080 0.000 0.249 199 T C 0.536 175.324 174.700 0.146 0.000 1.096 199 T CA 0.131 62.367 62.100 0.227 0.000 1.012 199 T CB -0.281 68.739 68.868 0.252 0.000 0.977 199 T HN 0.743 nan 8.240 nan 0.000 0.527 200 T N -1.282 113.194 114.554 -0.130 0.000 2.906 200 T HA 0.645 4.946 4.350 -0.080 0.000 0.295 200 T C -3.401 170.646 174.700 -1.088 0.000 1.075 200 T CA -2.435 59.214 62.100 -0.752 0.000 1.005 200 T CB 1.793 70.332 68.868 -0.549 0.000 1.136 200 T HN -0.243 nan 8.240 nan 0.000 0.498 201 P HA 0.140 nan 4.420 nan 0.000 0.266 201 P C -1.650 174.973 177.300 -1.129 0.000 1.193 201 P CA -1.077 60.875 63.100 -1.912 0.000 0.770 201 P CB 0.122 30.011 31.700 -3.019 0.000 0.836 202 P HA 0.026 nan 4.420 nan 0.000 0.247 202 P C 0.222 177.282 177.300 -0.399 0.000 1.225 202 P CA 0.381 63.085 63.100 -0.659 0.000 0.768 202 P CB -0.136 31.449 31.700 -0.192 0.000 1.020 203 L N -2.787 118.203 121.223 -0.389 0.000 3.976 203 L HA -0.209 4.083 4.340 -0.080 0.000 0.418 203 L C 0.389 177.232 176.870 -0.045 0.000 1.177 203 L CA 0.060 54.799 54.840 -0.169 0.000 0.968 203 L CB -2.289 39.695 42.059 -0.125 0.000 1.933 203 L HN 0.087 nan 8.230 nan 0.000 0.976 204 L N 0.807 122.000 121.223 -0.051 0.000 2.490 204 L HA 0.003 4.295 4.340 -0.080 0.000 0.274 204 L C 1.235 178.114 176.870 0.015 0.000 1.201 204 L CA 0.456 55.284 54.840 -0.019 0.000 0.869 204 L CB 0.142 42.173 42.059 -0.046 0.000 1.123 204 L HN 0.162 nan 8.230 nan 0.000 0.484 205 E N 2.797 123.011 120.200 0.024 0.000 2.028 205 E HA 0.124 4.426 4.350 -0.080 0.000 0.275 205 E C -0.215 176.398 176.600 0.022 0.000 1.171 205 E CA -0.250 56.180 56.400 0.050 0.000 1.186 205 E CB 0.102 29.837 29.700 0.059 0.000 1.256 205 E HN 0.631 nan 8.360 nan 0.000 0.474 206 C N 0.810 120.112 119.300 0.003 0.000 3.386 206 C HA 0.241 4.653 4.460 -0.080 0.000 0.279 206 C C 0.547 175.521 174.990 -0.028 0.000 1.508 206 C CA -0.584 58.418 59.018 -0.027 0.000 1.801 206 C CB -0.546 27.145 27.740 -0.082 0.000 2.798 206 C HN 0.260 nan 8.230 nan 0.000 0.605 207 V N 1.496 121.388 119.914 -0.037 0.000 2.483 207 V HA 0.437 4.509 4.120 -0.080 0.000 0.295 207 V C 0.133 176.106 176.094 -0.202 0.000 1.035 207 V CA 0.295 62.490 62.300 -0.174 0.000 0.896 207 V CB 1.729 33.340 31.823 -0.353 0.000 0.986 207 V HN 0.349 nan 8.190 nan 0.000 0.447 208 T N 4.399 118.784 114.554 -0.281 0.000 2.753 208 T HA 0.331 4.633 4.350 -0.080 0.000 0.297 208 T C -0.624 173.829 174.700 -0.411 0.000 0.981 208 T CA -0.061 61.883 62.100 -0.259 0.000 0.956 208 T CB 0.155 68.877 68.868 -0.243 0.000 0.936 208 T HN 0.569 nan 8.240 nan 0.000 0.463 209 W N 3.666 124.735 121.300 -0.385 0.000 2.315 209 W HA 0.589 5.198 4.660 -0.085 0.000 0.316 209 W C -0.023 176.348 176.519 -0.247 0.000 1.211 209 W CA -0.747 56.376 57.345 -0.370 0.000 1.201 209 W CB 0.627 29.719 29.460 -0.614 0.000 1.184 209 W HN 0.438 nan 8.180 nan 0.000 0.544 210 I N 4.648 125.229 120.570 0.019 0.000 2.476 210 I HA 0.201 4.323 4.170 -0.080 0.000 0.281 210 I C -0.881 175.282 176.117 0.075 0.000 1.040 210 I CA -0.882 60.391 61.300 -0.045 0.000 1.094 210 I CB 0.960 38.745 38.000 -0.358 0.000 1.219 210 I HN -0.088 nan 8.210 nan 0.000 0.450 211 V N 6.911 126.954 119.914 0.214 0.000 2.347 211 V HA 0.370 4.442 4.120 -0.080 0.000 0.280 211 V C 0.384 176.623 176.094 0.241 0.000 1.021 211 V CA -0.592 61.798 62.300 0.151 0.000 0.847 211 V CB 1.650 33.536 31.823 0.105 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.338 125.607 121.223 0.077 0.000 2.426 212 L HA 0.253 4.545 4.340 -0.080 0.000 0.271 212 L C 1.656 178.588 176.870 0.103 0.000 1.169 212 L CA 0.011 54.891 54.840 0.066 0.000 0.836 212 L CB 0.513 42.572 42.059 -0.001 0.000 1.112 212 L HN 0.710 nan 8.230 nan 0.000 0.465 213 K N 2.293 122.629 120.400 -0.107 0.000 2.103 213 K HA -0.074 4.198 4.320 -0.080 0.000 0.204 213 K C 0.694 177.316 176.600 0.037 0.000 1.052 213 K CA 0.824 57.006 56.287 -0.175 0.000 0.945 213 K CB 0.246 32.284 32.500 -0.770 0.000 0.722 213 K HN 0.617 nan 8.250 nan 0.000 0.443 214 E N 2.526 122.700 120.200 -0.042 0.000 2.223 214 E HA 0.136 4.438 4.350 -0.080 0.000 0.282 214 E C -2.359 174.271 176.600 0.051 0.000 1.046 214 E CA -2.538 53.863 56.400 0.002 0.000 0.857 214 E CB 0.960 30.632 29.700 -0.047 0.000 1.055 214 E HN 0.153 nan 8.360 nan 0.000 0.409 215 P HA 0.165 nan 4.420 nan 0.000 0.278 215 P C -0.265 177.076 177.300 0.069 0.000 1.258 215 P CA -0.326 62.810 63.100 0.060 0.000 0.811 215 P CB 0.909 32.623 31.700 0.025 0.000 1.063 216 I N -2.236 118.382 120.570 0.080 0.000 2.676 216 I HA 0.526 4.648 4.170 -0.080 0.000 0.309 216 I C -0.208 175.963 176.117 0.090 0.000 0.990 216 I CA -0.754 60.594 61.300 0.079 0.000 1.168 216 I CB 1.558 39.612 38.000 0.090 0.000 1.343 216 I HN 0.073 nan 8.210 nan 0.000 0.482 217 S N 3.476 119.218 115.700 0.070 0.000 2.489 217 S HA 0.676 5.098 4.470 -0.080 0.000 0.291 217 S C -0.236 174.386 174.600 0.037 0.000 1.151 217 S CA -0.676 57.559 58.200 0.058 0.000 1.082 217 S CB 1.686 64.913 63.200 0.045 0.000 1.019 217 S HN 0.644 nan 8.310 nan 0.000 0.492 218 V N 0.563 120.484 119.914 0.011 0.000 2.914 218 V HA 0.878 4.950 4.120 -0.080 0.000 0.314 218 V C 0.075 176.133 176.094 -0.059 0.000 1.084 218 V CA -1.129 61.147 62.300 -0.040 0.000 0.963 218 V CB 1.593 33.351 31.823 -0.110 0.000 1.025 218 V HN 0.851 nan 8.190 nan 0.000 0.432 219 S N 1.458 117.112 115.700 -0.076 0.000 2.617 219 S HA 0.292 4.714 4.470 -0.080 0.000 0.269 219 S C 1.407 175.947 174.600 -0.100 0.000 1.292 219 S CA 0.154 58.313 58.200 -0.068 0.000 1.010 219 S CB 1.201 64.369 63.200 -0.053 0.000 0.944 219 S HN 1.886 nan 8.310 nan 0.000 0.536 220 S N 1.148 116.805 115.700 -0.071 0.000 2.383 220 S HA -0.197 4.225 4.470 -0.080 0.000 0.229 220 S C 1.352 175.895 174.600 -0.095 0.000 1.030 220 S CA 1.367 59.523 58.200 -0.074 0.000 1.002 220 S CB -0.883 62.292 63.200 -0.042 0.000 0.829 220 S HN 0.813 nan 8.310 nan 0.000 0.467 221 E N 1.640 121.790 120.200 -0.083 0.000 2.110 221 E HA -0.095 4.207 4.350 -0.080 0.000 0.193 221 E C 2.430 178.954 176.600 -0.127 0.000 0.988 221 E CA 1.420 57.770 56.400 -0.082 0.000 0.804 221 E CB -0.321 29.345 29.700 -0.057 0.000 0.745 221 E HN 0.696 nan 8.360 nan 0.000 0.458 222 Q N -0.064 119.634 119.800 -0.170 0.000 2.046 222 Q HA -0.098 4.193 4.340 -0.080 0.000 0.200 222 Q C 2.359 178.067 176.000 -0.487 0.000 0.975 222 Q CA 1.322 56.967 55.803 -0.262 0.000 0.836 222 Q CB -0.217 28.365 28.738 -0.260 0.000 0.896 222 Q HN 0.202 nan 8.270 nan 0.000 0.428 223 V N 0.948 120.549 119.914 -0.521 0.000 2.626 223 V HA -0.175 3.897 4.120 -0.080 0.000 0.252 223 V C 1.941 177.834 176.094 -0.335 0.000 1.067 223 V CA 1.125 63.027 62.300 -0.663 0.000 1.081 223 V CB -0.219 31.358 31.823 -0.409 0.000 0.686 223 V HN 0.337 nan 8.190 nan 0.000 0.468 224 L N -0.465 120.645 121.223 -0.188 0.000 2.131 224 L HA -0.171 4.121 4.340 -0.080 0.000 0.210 224 L C 2.548 179.382 176.870 -0.061 0.000 1.092 224 L CA 1.698 56.489 54.840 -0.081 0.000 0.759 224 L CB -0.442 41.583 42.059 -0.055 0.000 0.903 224 L HN 0.296 nan 8.230 nan 0.000 0.435 225 K N -1.080 119.267 120.400 -0.088 0.000 2.296 225 K HA -0.077 4.195 4.320 -0.080 0.000 0.200 225 K C 1.976 178.575 176.600 -0.003 0.000 1.048 225 K CA 0.755 57.014 56.287 -0.045 0.000 0.966 225 K CB -0.003 32.465 32.500 -0.055 0.000 0.754 225 K HN 0.074 nan 8.250 nan 0.000 0.466 226 F N 1.718 121.434 119.950 -0.390 0.000 2.146 226 F HA -0.078 4.409 4.527 -0.067 0.000 0.298 226 F C 1.927 177.531 175.800 -0.327 0.000 1.096 226 F CA 1.138 58.731 58.000 -0.679 0.000 1.275 226 F CB -0.386 37.798 39.000 -1.360 0.000 1.008 226 F HN -0.095 nan 8.300 nan 0.000 0.480 227 R N 0.068 120.612 120.500 0.075 0.000 2.339 227 R HA -0.066 4.226 4.340 -0.080 0.000 0.199 227 R C 1.553 177.933 176.300 0.134 0.000 1.018 227 R CA 0.524 56.770 56.100 0.244 0.000 1.036 227 R CB -0.209 30.210 30.300 0.198 0.000 0.899 227 R HN 0.267 nan 8.270 nan 0.000 0.473 228 K N 0.200 120.638 120.400 0.062 0.000 2.393 228 K HA 0.134 4.405 4.320 -0.080 0.000 0.193 228 K C 0.362 176.969 176.600 0.011 0.000 1.026 228 K CA 0.021 56.323 56.287 0.025 0.000 1.064 228 K CB 0.341 32.838 32.500 -0.005 0.000 0.833 228 K HN 0.075 nan 8.250 nan 0.000 0.521 229 L N 1.311 122.553 121.223 0.032 0.000 2.476 229 L HA 0.040 4.332 4.340 -0.080 0.000 0.264 229 L C 0.106 176.955 176.870 -0.036 0.000 1.224 229 L CA 0.068 54.915 54.840 0.012 0.000 0.821 229 L CB 0.334 42.448 42.059 0.092 0.000 1.101 229 L HN 0.144 nan 8.230 nan 0.000 0.488 230 N N -0.092 118.577 118.700 -0.051 0.000 2.314 230 N HA 0.283 4.975 4.740 -0.080 0.000 0.304 230 N C 0.099 175.581 175.510 -0.048 0.000 1.073 230 N CA -0.605 52.408 53.050 -0.061 0.000 0.822 230 N CB 1.701 40.183 38.487 -0.008 0.000 1.280 230 N HN 0.426 nan 8.380 nan 0.000 0.489 231 F N 0.381 120.329 119.950 -0.004 0.000 2.293 231 F HA -0.047 4.408 4.527 -0.119 0.000 0.297 231 F C 1.640 177.376 175.800 -0.108 0.000 1.089 231 F CA 0.040 57.999 58.000 -0.068 0.000 1.377 231 F CB 0.162 39.133 39.000 -0.047 0.000 1.051 231 F HN 0.520 nan 8.300 nan 0.000 0.511 232 N N 1.214 119.993 118.700 0.132 0.000 2.424 232 N HA 0.147 4.839 4.740 -0.080 0.000 0.257 232 N C 0.161 175.671 175.510 0.001 0.000 1.250 232 N CA 0.201 53.276 53.050 0.041 0.000 0.946 232 N CB 0.702 39.218 38.487 0.049 0.000 1.175 232 N HN 0.040 nan 8.380 nan 0.000 0.477 233 G N -0.793 107.996 108.800 -0.019 0.000 2.502 233 G HA2 0.152 4.064 3.960 -0.080 0.000 0.305 233 G HA3 0.152 4.064 3.960 -0.080 0.000 0.305 233 G C -0.479 174.413 174.900 -0.014 0.000 1.190 233 G CA -0.613 44.471 45.100 -0.027 0.000 0.933 233 G HN 0.755 nan 8.290 nan 0.000 0.503 234 E N -0.699 119.491 120.200 -0.017 0.000 2.452 234 E HA 0.322 4.624 4.350 -0.080 0.000 0.261 234 E C 1.243 177.838 176.600 -0.008 0.000 0.987 234 E CA 0.908 57.301 56.400 -0.013 0.000 0.926 234 E CB 0.078 29.769 29.700 -0.016 0.000 0.934 234 E HN 1.129 nan 8.360 nan 0.000 0.452 235 G N 3.335 112.133 108.800 -0.004 0.000 2.136 235 G HA2 -0.276 3.635 3.960 -0.080 0.000 0.242 235 G HA3 -0.276 3.635 3.960 -0.080 0.000 0.242 235 G C -0.170 174.732 174.900 0.004 0.000 0.989 235 G CA 0.478 45.577 45.100 -0.001 0.000 0.682 235 G HN 0.578 nan 8.290 nan 0.000 0.522 236 E N -0.319 119.885 120.200 0.006 0.000 2.359 236 E HA 0.514 4.815 4.350 -0.080 0.000 0.266 236 E C -2.621 173.991 176.600 0.020 0.000 0.920 236 E CA -2.301 54.107 56.400 0.013 0.000 0.788 236 E CB 1.680 31.388 29.700 0.013 0.000 1.279 236 E HN 0.057 nan 8.360 nan 0.000 0.438 237 P HA -0.051 nan 4.420 nan 0.000 0.264 237 P C -0.903 176.422 177.300 0.042 0.000 1.193 237 P CA 0.247 63.366 63.100 0.032 0.000 0.763 237 P CB 0.380 32.102 31.700 0.035 0.000 0.810 238 E N 2.433 122.657 120.200 0.040 0.000 2.324 238 E HA 0.048 4.350 4.350 -0.080 0.000 0.271 238 E C -0.517 176.124 176.600 0.070 0.000 1.028 238 E CA -0.164 56.264 56.400 0.047 0.000 0.890 238 E CB 0.395 30.115 29.700 0.034 0.000 1.004 238 E HN 0.209 nan 8.360 nan 0.000 0.431 239 E N 5.001 125.258 120.200 0.096 0.000 2.279 239 E HA 0.221 4.523 4.350 -0.080 0.000 0.252 239 E C -1.126 175.546 176.600 0.121 0.000 0.894 239 E CA -0.525 55.966 56.400 0.151 0.000 0.785 239 E CB 0.704 30.541 29.700 0.229 0.000 1.237 239 E HN 0.523 nan 8.360 nan 0.000 0.418 240 L N 3.944 125.208 121.223 0.068 0.000 2.525 240 L HA 0.122 4.413 4.340 -0.080 0.000 0.278 240 L C 1.015 177.722 176.870 -0.272 0.000 1.218 240 L CA 0.375 55.198 54.840 -0.028 0.000 0.878 240 L CB 0.314 42.395 42.059 0.037 0.000 1.127 240 L HN 0.584 nan 8.230 nan 0.000 0.492 241 M N 6.196 125.495 119.600 -0.501 0.000 2.557 241 M HA 0.336 4.768 4.480 -0.080 0.000 0.328 241 M C -0.751 175.294 176.300 -0.425 0.000 1.423 241 M CA -0.311 54.285 55.300 -1.173 0.000 1.418 241 M CB -0.123 32.072 32.600 -0.676 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.795 120.500 119.914 -0.348 0.000 3.114 242 V HA 0.568 4.640 4.120 -0.080 0.000 0.308 242 V C -0.419 175.672 176.094 -0.005 0.000 1.168 242 V CA -0.930 61.333 62.300 -0.062 0.000 1.015 242 V CB 1.954 33.875 31.823 0.164 0.000 1.050 242 V HN 0.722 nan 8.190 nan 0.000 0.433 243 D N 2.150 122.577 120.400 0.045 0.000 2.723 243 D HA -0.151 4.441 4.640 -0.080 0.000 0.236 243 D C 0.233 176.371 176.300 -0.270 0.000 1.138 243 D CA 1.399 55.480 54.000 0.135 0.000 0.676 243 D CB -0.920 39.954 40.800 0.123 0.000 1.069 243 D HN 1.071 nan 8.370 nan 0.000 0.430 244 N N 0.428 118.880 118.700 -0.414 0.000 3.052 244 N HA 0.077 4.768 4.740 -0.080 0.000 0.302 244 N C -0.111 175.010 175.510 -0.648 0.000 1.332 244 N CA -0.555 51.795 53.050 -1.166 0.000 1.129 244 N CB -0.451 37.591 38.487 -0.741 0.000 1.436 244 N HN 0.424 nan 8.380 nan 0.000 0.536 245 W N -0.524 120.597 121.300 -0.298 0.000 2.761 245 W HA 0.542 5.153 4.660 -0.082 0.000 0.340 245 W C -0.528 176.148 176.519 0.261 0.000 1.072 245 W CA -1.070 56.338 57.345 0.105 0.000 1.215 245 W CB 0.782 30.293 29.460 0.085 0.000 1.420 245 W HN -0.124 nan 8.180 nan 0.000 0.519 246 R N 3.506 124.286 120.500 0.467 0.000 2.368 246 R HA 0.435 4.726 4.340 -0.080 0.000 0.302 246 R C -2.205 174.271 176.300 0.293 0.000 1.002 246 R CA -1.491 54.756 56.100 0.245 0.000 0.929 246 R CB 1.394 31.860 30.300 0.276 0.000 1.073 246 R HN 0.126 nan 8.270 nan 0.000 0.464 247 P HA 0.078 nan 4.420 nan 0.000 0.274 247 P C -1.037 176.320 177.300 0.096 0.000 1.256 247 P CA -0.352 62.907 63.100 0.264 0.000 0.795 247 P CB 0.515 32.304 31.700 0.149 0.000 1.038 248 A N 1.636 124.494 122.820 0.062 0.000 2.540 248 A HA 0.141 4.413 4.320 -0.080 0.000 0.239 248 A C 0.347 177.911 177.584 -0.033 0.000 1.061 248 A CA 0.268 52.288 52.037 -0.028 0.000 0.758 248 A CB -0.486 18.491 19.000 -0.038 0.000 0.991 248 A HN 0.412 nan 8.150 nan 0.000 0.502 249 Q N 0.857 120.624 119.800 -0.054 0.000 2.241 249 Q HA 0.470 4.761 4.340 -0.080 0.000 0.262 249 Q C -2.537 173.437 176.000 -0.044 0.000 1.014 249 Q CA -2.128 53.653 55.803 -0.036 0.000 0.885 249 Q CB 0.168 28.898 28.738 -0.013 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA -0.037 nan 4.420 nan 0.000 0.264 250 P C 0.560 177.842 177.300 -0.030 0.000 1.193 250 P CA -0.030 63.052 63.100 -0.030 0.000 0.763 250 P CB 0.434 32.123 31.700 -0.019 0.000 0.810 251 L N 3.984 125.179 121.223 -0.048 0.000 2.141 251 L HA -0.104 4.188 4.340 -0.080 0.000 0.209 251 L C 0.678 177.543 176.870 -0.009 0.000 1.094 251 L CA 1.464 56.272 54.840 -0.054 0.000 0.763 251 L CB -0.786 41.227 42.059 -0.077 0.000 0.908 251 L HN 0.355 nan 8.230 nan 0.000 0.437 252 K N 0.956 121.354 120.400 -0.004 0.000 3.150 252 K HA -0.278 3.994 4.320 -0.080 0.000 0.267 252 K C 0.241 176.852 176.600 0.018 0.000 1.028 252 K CA 0.752 57.045 56.287 0.011 0.000 0.753 252 K CB -2.184 30.330 32.500 0.024 0.000 1.288 252 K HN 0.651 nan 8.250 nan 0.000 0.473 253 N N -1.712 116.994 118.700 0.010 0.000 2.936 253 N HA -0.181 4.510 4.740 -0.080 0.000 0.236 253 N C 0.113 175.641 175.510 0.029 0.000 0.930 253 N CA 1.563 54.623 53.050 0.016 0.000 0.966 253 N CB -0.670 37.828 38.487 0.019 0.000 1.090 253 N HN 0.528 nan 8.380 nan 0.000 0.592 254 R N 0.774 121.298 120.500 0.040 0.000 2.774 254 R HA 0.246 4.538 4.340 -0.080 0.000 0.269 254 R C 0.486 176.818 176.300 0.054 0.000 1.068 254 R CA 0.281 56.423 56.100 0.071 0.000 1.180 254 R CB 0.484 30.856 30.300 0.119 0.000 1.077 254 R HN 0.178 nan 8.270 nan 0.000 0.513 255 Q N 1.264 121.112 119.800 0.079 0.000 2.337 255 Q HA 0.390 4.681 4.340 -0.080 0.000 0.266 255 Q C -0.735 175.330 176.000 0.107 0.000 1.023 255 Q CA -0.571 55.271 55.803 0.065 0.000 0.829 255 Q CB 2.378 31.149 28.738 0.055 0.000 1.306 255 Q HN 0.431 nan 8.270 nan 0.000 0.449 256 I N 2.838 123.456 120.570 0.079 0.000 2.331 256 I HA 0.277 4.399 4.170 -0.080 0.000 0.292 256 I C -0.086 176.123 176.117 0.153 0.000 0.998 256 I CA -0.649 60.734 61.300 0.138 0.000 1.267 256 I CB 0.683 38.699 38.000 0.027 0.000 1.386 256 I HN 0.228 nan 8.210 nan 0.000 0.476 257 K N 5.009 125.531 120.400 0.203 0.000 2.156 257 K HA 0.739 5.010 4.320 -0.080 0.000 0.254 257 K C -0.637 176.051 176.600 0.147 0.000 0.950 257 K CA -0.629 55.733 56.287 0.125 0.000 0.849 257 K CB 2.242 34.784 32.500 0.070 0.000 1.100 257 K HN 0.647 nan 8.250 nan 0.000 0.434 258 A N 0.776 123.574 122.820 -0.037 0.000 2.324 258 A HA 0.346 4.618 4.320 -0.080 0.000 0.330 258 A C 0.797 178.128 177.584 -0.421 0.000 1.165 258 A CA -0.435 51.392 52.037 -0.350 0.000 0.813 258 A CB 0.625 19.194 19.000 -0.718 0.000 1.197 258 A HN 0.719 nan 8.150 nan 0.000 0.484 259 S N 0.631 115.979 115.700 -0.587 0.000 2.593 259 S HA 0.324 4.745 4.470 -0.080 0.000 0.217 259 S C 0.110 174.713 174.600 0.006 0.000 0.966 259 S CA 0.149 58.077 58.200 -0.453 0.000 0.914 259 S CB -0.800 61.712 63.200 -1.147 0.000 0.776 259 S HN 1.044 nan 8.310 nan 0.000 0.523 260 F N -0.866 119.053 119.950 -0.051 0.000 2.620 260 F HA 0.907 5.386 4.527 -0.081 0.000 0.320 260 F C -0.213 175.451 175.800 -0.227 0.000 1.069 260 F CA -1.542 56.373 58.000 -0.140 0.000 0.953 260 F CB 0.411 39.276 39.000 -0.226 0.000 1.322 260 F HN -0.154 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.246 120.400 -0.257 0.000 2.780 261 K HA 0.000 4.272 4.320 -0.080 0.000 0.191 261 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 261 K CB 0.000 32.507 32.500 0.012 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543