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 2fv2_1_D DATA FIRST_RESID 2 DATA SEQUENCE DREKIYQWIN ELSSPETREN ALLELSKKRE SVPDLAPMLW HSFGTIAALL DATA SEQUENCE QEIVNIYPSI NPPTLTAHQS NRVCNALALL QCVASHPETR SAFLAAHIPL DATA SEQUENCE FLYPFLHTVS KTRPFEYLRL TSLGVIGALV KTDEQEVINF LLTTEIIPLC DATA SEQUENCE LRIMESGSEL SKTVATFILQ KILLDDTGLA YICQTYERFS HVAMILGKMV DATA SEQUENCE LQLSKEPSAR LLKHVVRCYL RLSDNPRARE ALRQCLPDQL KDTTFAQVLK DATA SEQUENCE DDTTTKRWLA QLVKNLQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.262 176.300 -0.063 0.000 2.045 2 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 3 R N 1.195 121.695 120.500 0.000 0.000 2.236 3 R HA 0.119 4.457 4.340 -0.002 0.000 0.208 3 R C 1.750 178.130 176.300 0.133 0.000 1.036 3 R CA 1.267 57.402 56.100 0.058 0.000 1.001 3 R CB -0.204 30.165 30.300 0.115 0.000 0.896 3 R HN 0.479 nan 8.270 nan 0.000 0.464 4 E N -0.147 120.086 120.200 0.055 0.000 2.285 4 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 4 E C 0.910 177.468 176.600 -0.070 0.000 0.997 4 E CA 0.640 57.076 56.400 0.060 0.000 0.845 4 E CB 0.249 29.931 29.700 -0.030 0.000 0.782 4 E HN 0.010 nan 8.360 nan 0.000 0.491 5 K N 0.622 120.868 120.400 -0.256 0.000 2.288 5 K HA -0.051 4.267 4.320 -0.002 0.000 0.201 5 K C 1.924 178.067 176.600 -0.762 0.000 1.048 5 K CA 0.345 56.227 56.287 -0.675 0.000 0.956 5 K CB 0.032 32.001 32.500 -0.885 0.000 0.746 5 K HN 0.260 nan 8.250 nan 0.000 0.461 6 I N -0.128 120.266 120.570 -0.294 0.000 2.233 6 I HA -0.216 3.952 4.170 -0.002 0.000 0.243 6 I C 2.020 178.082 176.117 -0.090 0.000 1.093 6 I CA 1.218 62.466 61.300 -0.088 0.000 1.380 6 I CB -1.192 36.722 38.000 -0.143 0.000 1.067 6 I HN 0.053 nan 8.210 nan 0.000 0.413 7 Y N 1.153 121.436 120.300 -0.029 0.000 2.224 7 Y HA -0.247 4.302 4.550 -0.001 0.000 0.289 7 Y C 2.861 178.761 175.900 -0.000 0.000 1.146 7 Y CA 1.731 59.833 58.100 0.002 0.000 1.182 7 Y CB -0.585 37.865 38.460 -0.016 0.000 0.983 7 Y HN 0.277 nan 8.280 nan 0.000 0.524 8 Q N -0.536 119.300 119.800 0.059 0.000 2.050 8 Q HA -0.216 4.122 4.340 -0.002 0.000 0.202 8 Q C 1.837 177.896 176.000 0.098 0.000 0.980 8 Q CA 1.879 57.683 55.803 0.001 0.000 0.840 8 Q CB -0.352 28.291 28.738 -0.159 0.000 0.898 8 Q HN 0.513 nan 8.270 nan 0.000 0.424 9 W N 0.721 122.044 121.300 0.039 0.000 2.363 9 W HA -0.103 4.556 4.660 -0.002 0.000 0.296 9 W C 2.043 178.571 176.519 0.015 0.000 1.212 9 W CA 0.487 57.843 57.345 0.018 0.000 1.260 9 W CB -0.646 28.815 29.460 0.002 0.000 1.131 9 W HN 0.257 nan 8.180 nan 0.000 0.530 10 I N 0.406 121.117 120.570 0.236 0.000 2.179 10 I HA -0.347 3.822 4.170 -0.002 0.000 0.242 10 I C 1.937 178.132 176.117 0.130 0.000 1.088 10 I CA 1.567 62.951 61.300 0.141 0.000 1.357 10 I CB -0.672 37.381 38.000 0.088 0.000 1.051 10 I HN 0.020 nan 8.210 nan 0.000 0.409 11 N N 0.426 119.210 118.700 0.140 0.000 2.166 11 N HA -0.195 4.543 4.740 -0.002 0.000 0.186 11 N C 1.400 176.977 175.510 0.112 0.000 1.019 11 N CA 0.909 54.032 53.050 0.122 0.000 0.856 11 N CB -0.062 38.492 38.487 0.112 0.000 0.993 11 N HN 0.394 nan 8.380 nan 0.000 0.426 12 E N 0.607 120.887 120.200 0.134 0.000 2.516 12 E HA -0.055 4.294 4.350 -0.002 0.000 0.199 12 E C 1.575 178.229 176.600 0.091 0.000 1.069 12 E CA 0.137 56.611 56.400 0.124 0.000 0.876 12 E CB 0.103 29.911 29.700 0.181 0.000 0.843 12 E HN 0.423 nan 8.360 nan 0.000 0.530 13 L N 0.501 121.772 121.223 0.080 0.000 2.109 13 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 13 L C 2.267 179.149 176.870 0.020 0.000 1.086 13 L CA 0.999 55.864 54.840 0.041 0.000 0.760 13 L CB -0.180 41.899 42.059 0.033 0.000 0.910 13 L HN 0.144 nan 8.230 nan 0.000 0.437 14 S N -2.173 113.545 115.700 0.030 0.000 2.727 14 S HA -0.012 4.457 4.470 -0.002 0.000 0.226 14 S C 0.698 175.309 174.600 0.019 0.000 0.963 14 S CA -0.097 58.111 58.200 0.013 0.000 0.950 14 S CB -0.166 63.055 63.200 0.035 0.000 0.779 14 S HN 0.236 nan 8.310 nan 0.000 0.532 15 S N 1.052 116.767 115.700 0.025 0.000 2.614 15 S HA 0.549 5.017 4.470 -0.002 0.000 0.288 15 S C -2.472 172.139 174.600 0.018 0.000 1.137 15 S CA -1.509 56.705 58.200 0.024 0.000 0.992 15 S CB 1.638 64.860 63.200 0.037 0.000 1.026 15 S HN -0.074 nan 8.310 nan 0.000 0.486 16 P HA -0.083 nan 4.420 nan 0.000 0.217 16 P C 1.107 178.416 177.300 0.015 0.000 1.148 16 P CA 0.854 63.958 63.100 0.007 0.000 0.828 16 P CB 0.256 31.958 31.700 0.004 0.000 0.783 17 E N -0.791 119.421 120.200 0.020 0.000 2.110 17 E HA -0.126 4.222 4.350 -0.002 0.000 0.193 17 E C 1.395 178.014 176.600 0.031 0.000 0.988 17 E CA 1.857 58.272 56.400 0.024 0.000 0.804 17 E CB -0.698 29.017 29.700 0.026 0.000 0.745 17 E HN 0.304 nan 8.360 nan 0.000 0.458 18 T N -3.571 111.005 114.554 0.037 0.000 3.058 18 T HA 0.249 4.597 4.350 -0.002 0.000 0.278 18 T C 1.473 176.197 174.700 0.040 0.000 0.974 18 T CA -0.243 61.887 62.100 0.050 0.000 0.893 18 T CB 0.166 69.080 68.868 0.076 0.000 1.138 18 T HN 0.000 nan 8.240 nan 0.000 0.529 19 R N 1.790 122.304 120.500 0.023 0.000 2.081 19 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 19 R C 2.240 178.529 176.300 -0.018 0.000 1.131 19 R CA 1.716 57.819 56.100 0.006 0.000 0.960 19 R CB -0.206 30.092 30.300 -0.003 0.000 0.856 19 R HN 0.562 nan 8.270 nan 0.000 0.436 20 E N 0.243 120.436 120.200 -0.012 0.000 2.085 20 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 20 E C 1.811 178.377 176.600 -0.057 0.000 0.994 20 E CA 1.425 57.810 56.400 -0.024 0.000 0.801 20 E CB -0.175 29.533 29.700 0.014 0.000 0.743 20 E HN 0.427 nan 8.360 nan 0.000 0.453 21 N N -0.119 118.551 118.700 -0.051 0.000 2.216 21 N HA -0.136 4.603 4.740 -0.002 0.000 0.183 21 N C 1.848 177.218 175.510 -0.234 0.000 1.017 21 N CA 1.070 54.058 53.050 -0.103 0.000 0.861 21 N CB -0.038 38.427 38.487 -0.036 0.000 0.986 21 N HN 0.170 nan 8.380 nan 0.000 0.428 22 A N 1.856 124.576 122.820 -0.166 0.000 1.902 22 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 22 A C 2.416 179.855 177.584 -0.243 0.000 1.181 22 A CA 0.818 52.719 52.037 -0.226 0.000 0.623 22 A CB -0.769 18.233 19.000 0.003 0.000 0.818 22 A HN 0.322 nan 8.150 nan 0.000 0.443 23 L N -1.239 119.896 121.223 -0.147 0.000 2.012 23 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 23 L C 2.598 179.365 176.870 -0.172 0.000 1.073 23 L CA 1.326 56.091 54.840 -0.125 0.000 0.748 23 L CB -0.526 41.480 42.059 -0.087 0.000 0.891 23 L HN 0.454 nan 8.230 nan 0.000 0.431 24 L N -0.233 120.870 121.223 -0.200 0.000 1.994 24 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 24 L C 2.647 179.338 176.870 -0.299 0.000 1.071 24 L CA 1.840 56.557 54.840 -0.206 0.000 0.745 24 L CB -0.662 41.292 42.059 -0.175 0.000 0.892 24 L HN 0.199 nan 8.230 nan 0.000 0.431 25 E N -0.602 119.284 120.200 -0.524 0.000 2.051 25 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 25 E C 2.253 178.491 176.600 -0.603 0.000 0.991 25 E CA 1.102 57.008 56.400 -0.824 0.000 0.799 25 E CB -0.546 27.982 29.700 -1.954 0.000 0.748 25 E HN 0.302 nan 8.360 nan 0.000 0.449 26 L N 1.225 122.163 121.223 -0.476 0.000 2.042 26 L HA -0.134 4.204 4.340 -0.002 0.000 0.210 26 L C 2.556 179.366 176.870 -0.100 0.000 1.076 26 L CA 1.506 56.250 54.840 -0.161 0.000 0.749 26 L CB -1.146 40.870 42.059 -0.072 0.000 0.893 26 L HN 0.047 nan 8.230 nan 0.000 0.432 27 S N -1.272 114.355 115.700 -0.121 0.000 2.383 27 S HA -0.154 4.314 4.470 -0.002 0.000 0.227 27 S C 2.047 176.609 174.600 -0.063 0.000 1.026 27 S CA 0.860 59.016 58.200 -0.073 0.000 0.981 27 S CB -0.068 63.090 63.200 -0.070 0.000 0.818 27 S HN 0.301 nan 8.310 nan 0.000 0.472 28 K N 1.046 121.389 120.400 -0.095 0.000 2.147 28 K HA 0.040 4.359 4.320 -0.002 0.000 0.205 28 K C 1.416 177.999 176.600 -0.028 0.000 1.049 28 K CA 1.029 57.277 56.287 -0.066 0.000 0.936 28 K CB -0.156 32.288 32.500 -0.094 0.000 0.722 28 K HN 0.406 nan 8.250 nan 0.000 0.446 29 K N 0.691 121.081 120.400 -0.018 0.000 2.399 29 K HA 0.078 4.397 4.320 -0.002 0.000 0.204 29 K C 1.555 178.171 176.600 0.027 0.000 1.023 29 K CA -0.154 56.150 56.287 0.029 0.000 1.127 29 K CB 0.606 33.161 32.500 0.092 0.000 0.856 29 K HN 0.127 nan 8.250 nan 0.000 0.514 30 R N 0.934 121.439 120.500 0.008 0.000 2.117 30 R HA -0.162 4.177 4.340 -0.002 0.000 0.243 30 R C 1.012 177.322 176.300 0.016 0.000 1.143 30 R CA 1.617 57.723 56.100 0.011 0.000 0.968 30 R CB -0.346 29.954 30.300 -0.000 0.000 0.863 30 R HN 0.183 nan 8.270 nan 0.000 0.444 31 E N 0.767 120.974 120.200 0.012 0.000 2.347 31 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 31 E C 1.414 178.025 176.600 0.019 0.000 1.008 31 E CA 0.986 57.393 56.400 0.012 0.000 0.852 31 E CB 0.252 29.956 29.700 0.006 0.000 0.783 31 E HN 0.396 nan 8.360 nan 0.000 0.505 32 S N 0.211 115.927 115.700 0.025 0.000 2.528 32 S HA 0.032 4.501 4.470 -0.002 0.000 0.219 32 S C 0.652 175.273 174.600 0.033 0.000 0.985 32 S CA 0.147 58.366 58.200 0.031 0.000 0.914 32 S CB 0.681 63.905 63.200 0.040 0.000 0.776 32 S HN -0.053 nan 8.310 nan 0.000 0.526 33 V N 4.309 124.243 119.914 0.033 0.000 2.250 33 V HA 0.216 4.335 4.120 -0.002 0.000 0.268 33 V C -1.565 174.552 176.094 0.039 0.000 1.043 33 V CA -1.577 60.740 62.300 0.028 0.000 0.814 33 V CB 0.998 32.829 31.823 0.014 0.000 1.072 33 V HN 0.162 nan 8.190 nan 0.000 0.451 34 P HA -0.152 nan 4.420 nan 0.000 0.221 34 P C 0.592 177.986 177.300 0.157 0.000 1.145 34 P CA 1.350 64.505 63.100 0.092 0.000 0.795 34 P CB 0.344 32.086 31.700 0.071 0.000 0.775 35 D N -1.255 119.195 120.400 0.084 0.000 2.368 35 D HA -0.005 4.633 4.640 -0.002 0.000 0.218 35 D C 1.676 177.951 176.300 -0.041 0.000 1.112 35 D CA -0.406 53.613 54.000 0.032 0.000 0.834 35 D CB -0.682 40.142 40.800 0.040 0.000 0.953 35 D HN 0.026 nan 8.370 nan 0.000 0.505 36 L N 1.671 122.883 121.223 -0.018 0.000 1.990 36 L HA -0.109 4.230 4.340 -0.002 0.000 0.213 36 L C 2.350 179.199 176.870 -0.035 0.000 1.072 36 L CA 2.308 57.131 54.840 -0.028 0.000 0.755 36 L CB -1.051 41.007 42.059 -0.001 0.000 0.889 36 L HN 0.103 nan 8.230 nan 0.000 0.432 37 A N 0.777 123.556 122.820 -0.068 0.000 1.870 37 A HA -0.225 4.093 4.320 -0.002 0.000 0.219 37 A C 0.136 177.675 177.584 -0.075 0.000 1.224 37 A CA 2.701 54.679 52.037 -0.099 0.000 0.650 37 A CB -2.504 16.392 19.000 -0.174 0.000 0.836 37 A HN 0.554 nan 8.150 nan 0.000 0.454 38 P HA -0.168 nan 4.420 nan 0.000 0.218 38 P C 1.635 179.101 177.300 0.277 0.000 1.148 38 P CA 1.646 64.796 63.100 0.083 0.000 0.822 38 P CB -0.258 31.413 31.700 -0.049 0.000 0.784 39 M N -1.113 118.556 119.600 0.115 0.000 2.156 39 M HA -0.067 4.412 4.480 -0.002 0.000 0.264 39 M C 2.422 178.805 176.300 0.138 0.000 1.067 39 M CA 1.540 56.918 55.300 0.129 0.000 1.131 39 M CB -0.725 31.882 32.600 0.013 0.000 1.368 39 M HN -0.116 nan 8.290 nan 0.000 0.416 40 L N -1.111 120.178 121.223 0.109 0.000 2.017 40 L HA -0.242 4.096 4.340 -0.002 0.000 0.208 40 L C 2.484 179.435 176.870 0.136 0.000 1.073 40 L CA 1.420 56.326 54.840 0.110 0.000 0.745 40 L CB -0.774 41.351 42.059 0.110 0.000 0.894 40 L HN 0.565 nan 8.230 nan 0.000 0.432 41 W N 0.850 122.105 121.300 -0.076 0.000 2.358 41 W HA -0.210 4.449 4.660 -0.002 0.000 0.303 41 W C 1.882 178.225 176.519 -0.292 0.000 1.208 41 W CA 1.633 58.853 57.345 -0.207 0.000 1.274 41 W CB -0.107 29.158 29.460 -0.326 0.000 1.138 41 W HN 0.337 nan 8.180 nan 0.000 0.515 42 H N -0.881 118.266 119.070 0.130 0.000 2.524 42 H HA 0.088 4.643 4.556 -0.002 0.000 0.280 42 H C 0.375 175.727 175.328 0.039 0.000 1.018 42 H CA 0.269 56.346 56.048 0.048 0.000 1.165 42 H CB 0.208 30.036 29.762 0.110 0.000 1.411 42 H HN -0.240 nan 8.280 nan 0.000 0.569 43 S N 1.023 116.779 115.700 0.092 0.000 2.422 43 S HA 0.106 4.575 4.470 -0.002 0.000 0.298 43 S C -0.199 174.445 174.600 0.074 0.000 1.118 43 S CA -0.844 57.424 58.200 0.113 0.000 1.083 43 S CB -0.289 62.979 63.200 0.112 0.000 0.971 43 S HN 0.317 nan 8.310 nan 0.000 0.478 44 F N 5.355 125.296 119.950 -0.015 0.000 2.500 44 F HA 0.224 4.750 4.527 -0.001 0.000 0.409 44 F C 1.602 177.375 175.800 -0.045 0.000 0.982 44 F CA 1.756 59.734 58.000 -0.036 0.000 1.163 44 F CB -0.194 38.796 39.000 -0.016 0.000 0.942 44 F HN 0.976 nan 8.300 nan 0.000 0.535 45 G N 3.336 111.752 108.800 -0.640 0.000 2.196 45 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.268 45 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.268 45 G C 1.054 175.817 174.900 -0.228 0.000 0.975 45 G CA 0.796 45.614 45.100 -0.469 0.000 0.648 45 G HN 0.765 nan 8.290 nan 0.000 0.538 46 T N 1.103 115.565 114.554 -0.154 0.000 2.674 46 T HA -0.036 4.312 4.350 -0.002 0.000 0.265 46 T C 2.399 177.031 174.700 -0.113 0.000 1.039 46 T CA 1.413 63.461 62.100 -0.087 0.000 1.150 46 T CB -0.125 68.726 68.868 -0.028 0.000 0.864 46 T HN 0.280 nan 8.240 nan 0.000 0.427 47 I N 1.645 122.110 120.570 -0.175 0.000 2.394 47 I HA -0.060 4.108 4.170 -0.002 0.000 0.251 47 I C 2.877 178.874 176.117 -0.201 0.000 1.136 47 I CA 0.841 62.038 61.300 -0.171 0.000 1.425 47 I CB -1.642 36.174 38.000 -0.307 0.000 1.079 47 I HN 0.179 nan 8.210 nan 0.000 0.425 48 A N 1.024 123.700 122.820 -0.239 0.000 1.933 48 A HA -0.096 4.222 4.320 -0.002 0.000 0.218 48 A C 2.590 180.058 177.584 -0.193 0.000 1.175 48 A CA 1.876 53.774 52.037 -0.232 0.000 0.628 48 A CB -0.652 18.202 19.000 -0.244 0.000 0.814 48 A HN 0.401 nan 8.150 nan 0.000 0.444 49 A N -0.174 122.553 122.820 -0.155 0.000 1.898 49 A HA -0.004 4.314 4.320 -0.002 0.000 0.216 49 A C 2.159 179.678 177.584 -0.109 0.000 1.181 49 A CA 1.411 53.379 52.037 -0.114 0.000 0.620 49 A CB -0.602 18.352 19.000 -0.077 0.000 0.819 49 A HN 0.467 nan 8.150 nan 0.000 0.442 50 L N -0.594 120.569 121.223 -0.100 0.000 2.046 50 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 50 L C 2.509 179.300 176.870 -0.132 0.000 1.077 50 L CA 1.147 55.940 54.840 -0.079 0.000 0.747 50 L CB -0.613 41.427 42.059 -0.032 0.000 0.896 50 L HN 0.363 nan 8.230 nan 0.000 0.432 51 L N -0.714 120.378 121.223 -0.219 0.000 2.201 51 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 51 L C 2.618 179.283 176.870 -0.341 0.000 1.105 51 L CA 0.683 55.293 54.840 -0.383 0.000 0.775 51 L CB -0.392 41.298 42.059 -0.614 0.000 0.913 51 L HN 0.290 nan 8.230 nan 0.000 0.440 52 Q N 0.228 119.885 119.800 -0.239 0.000 2.170 52 Q HA -0.199 4.140 4.340 -0.002 0.000 0.203 52 Q C 2.077 177.984 176.000 -0.155 0.000 0.976 52 Q CA 1.396 57.088 55.803 -0.185 0.000 0.858 52 Q CB 0.036 28.695 28.738 -0.131 0.000 0.907 52 Q HN 0.298 nan 8.270 nan 0.000 0.433 53 E N -0.204 119.921 120.200 -0.125 0.000 2.106 53 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 53 E C 1.986 178.540 176.600 -0.076 0.000 0.984 53 E CA 0.881 57.232 56.400 -0.082 0.000 0.806 53 E CB -0.111 29.556 29.700 -0.054 0.000 0.750 53 E HN 0.483 nan 8.360 nan 0.000 0.458 54 I N 0.316 120.819 120.570 -0.111 0.000 2.202 54 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 54 I C 2.356 178.246 176.117 -0.379 0.000 1.091 54 I CA 0.666 61.922 61.300 -0.074 0.000 1.368 54 I CB -0.224 37.705 38.000 -0.120 0.000 1.058 54 I HN -0.076 nan 8.210 nan 0.000 0.410 55 V N 0.982 120.562 119.914 -0.557 0.000 2.407 55 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 55 V C 1.691 177.515 176.094 -0.449 0.000 1.055 55 V CA 1.988 63.791 62.300 -0.829 0.000 1.049 55 V CB -1.033 30.576 31.823 -0.358 0.000 0.662 55 V HN 0.489 nan 8.190 nan 0.000 0.455 56 N N -0.200 118.375 118.700 -0.209 0.000 2.609 56 N HA -0.032 4.706 4.740 -0.002 0.000 0.190 56 N C 1.101 176.605 175.510 -0.010 0.000 1.157 56 N CA 0.325 53.332 53.050 -0.072 0.000 0.918 56 N CB 0.087 38.544 38.487 -0.049 0.000 0.978 56 N HN 0.375 nan 8.380 nan 0.000 0.448 57 I N -0.481 120.089 120.570 0.000 0.000 4.070 57 I HA -0.019 4.150 4.170 -0.002 0.000 0.328 57 I C 1.141 177.451 176.117 0.322 0.000 1.298 57 I CA 0.233 61.612 61.300 0.133 0.000 1.173 57 I CB -0.637 37.455 38.000 0.154 0.000 1.051 57 I HN 0.077 nan 8.210 nan 0.000 0.409 58 Y N 2.630 123.083 120.300 0.255 0.000 2.081 58 Y HA -0.113 4.436 4.550 -0.002 0.000 0.280 58 Y C -0.097 175.910 175.900 0.177 0.000 1.163 58 Y CA 1.044 59.282 58.100 0.231 0.000 1.135 58 Y CB -2.657 35.890 38.460 0.145 0.000 0.970 58 Y HN 0.211 nan 8.280 nan 0.000 0.498 59 P HA -0.105 nan 4.420 nan 0.000 0.226 59 P C 1.435 178.842 177.300 0.178 0.000 1.146 59 P CA 1.606 64.821 63.100 0.191 0.000 0.773 59 P CB -0.006 31.777 31.700 0.137 0.000 0.772 60 S N -1.578 114.245 115.700 0.206 0.000 2.593 60 S HA 0.127 4.596 4.470 -0.002 0.000 0.217 60 S C 1.540 176.330 174.600 0.317 0.000 0.966 60 S CA -0.262 58.052 58.200 0.190 0.000 0.914 60 S CB -0.807 62.455 63.200 0.104 0.000 0.776 60 S HN -0.013 nan 8.310 nan 0.000 0.523 61 I N 0.917 121.680 120.570 0.322 0.000 2.522 61 I HA -0.004 4.165 4.170 -0.002 0.000 0.240 61 I C 1.962 178.183 176.117 0.173 0.000 1.078 61 I CA 0.466 61.959 61.300 0.323 0.000 1.422 61 I CB -0.593 37.586 38.000 0.298 0.000 1.188 61 I HN 0.210 nan 8.210 nan 0.000 0.442 62 N N 1.395 120.169 118.700 0.124 0.000 2.157 62 N HA -0.180 4.559 4.740 -0.002 0.000 0.198 62 N C -1.889 173.662 175.510 0.067 0.000 0.987 62 N CA 1.449 54.541 53.050 0.070 0.000 0.899 62 N CB -2.079 36.445 38.487 0.062 0.000 1.077 62 N HN 0.300 nan 8.380 nan 0.000 0.586 63 P HA 0.340 nan 4.420 nan 0.000 0.295 63 P C -2.694 174.690 177.300 0.140 0.000 1.404 63 P CA -1.765 61.386 63.100 0.085 0.000 0.939 63 P CB 1.889 33.633 31.700 0.072 0.000 1.033 64 P HA -0.082 nan 4.420 nan 0.000 0.235 64 P C 0.639 178.129 177.300 0.315 0.000 1.080 64 P CA 1.053 64.339 63.100 0.310 0.000 1.096 64 P CB -0.405 31.383 31.700 0.147 0.000 1.085 65 T N -0.448 114.276 114.554 0.283 0.000 3.058 65 T HA 0.141 4.490 4.350 -0.002 0.000 0.278 65 T C 0.473 175.190 174.700 0.029 0.000 0.974 65 T CA -0.361 61.820 62.100 0.135 0.000 0.893 65 T CB -0.310 68.616 68.868 0.096 0.000 1.138 65 T HN 0.064 nan 8.240 nan 0.000 0.529 66 L N 4.690 125.853 121.223 -0.099 0.000 2.615 66 L HA 0.323 4.662 4.340 -0.002 0.000 0.284 66 L C 0.562 177.296 176.870 -0.227 0.000 1.237 66 L CA 0.799 55.439 54.840 -0.332 0.000 0.905 66 L CB 0.279 41.764 42.059 -0.956 0.000 1.149 66 L HN 0.543 nan 8.230 nan 0.000 0.499 67 T N 1.731 116.202 114.554 -0.138 0.000 2.922 67 T HA 0.701 5.049 4.350 -0.002 0.000 0.281 67 T C 1.019 175.674 174.700 -0.075 0.000 1.005 67 T CA -0.312 61.746 62.100 -0.070 0.000 0.982 67 T CB 1.241 70.103 68.868 -0.009 0.000 1.158 67 T HN 0.697 nan 8.240 nan 0.000 0.566 68 A N -0.192 122.606 122.820 -0.036 0.000 1.930 68 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 68 A C 2.277 179.843 177.584 -0.030 0.000 1.175 68 A CA 1.679 53.690 52.037 -0.044 0.000 0.627 68 A CB -1.440 17.536 19.000 -0.040 0.000 0.815 68 A HN 1.059 nan 8.150 nan 0.000 0.443 69 H N -0.130 118.900 119.070 -0.065 0.000 2.357 69 H HA -0.085 4.469 4.556 -0.002 0.000 0.301 69 H C 1.980 177.275 175.328 -0.055 0.000 1.082 69 H CA 1.959 57.974 56.048 -0.055 0.000 1.342 69 H CB -0.081 29.653 29.762 -0.047 0.000 1.389 69 H HN 0.632 nan 8.280 nan 0.000 0.511 70 Q N -0.015 119.770 119.800 -0.025 0.000 2.050 70 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 70 Q C 2.666 178.572 176.000 -0.156 0.000 0.980 70 Q CA 1.501 57.255 55.803 -0.083 0.000 0.840 70 Q CB -0.063 28.648 28.738 -0.045 0.000 0.898 70 Q HN 0.259 nan 8.270 nan 0.000 0.424 71 S N 0.847 116.459 115.700 -0.146 0.000 2.353 71 S HA -0.184 4.284 4.470 -0.002 0.000 0.222 71 S C 1.668 176.249 174.600 -0.031 0.000 1.035 71 S CA 1.548 59.677 58.200 -0.117 0.000 1.025 71 S CB -0.215 62.952 63.200 -0.055 0.000 0.902 71 S HN 0.347 nan 8.310 nan 0.000 0.440 72 N N 1.117 119.796 118.700 -0.036 0.000 2.149 72 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 72 N C 1.831 177.285 175.510 -0.094 0.000 1.019 72 N CA 1.137 54.180 53.050 -0.012 0.000 0.857 72 N CB -0.564 37.856 38.487 -0.113 0.000 0.997 72 N HN 0.525 nan 8.380 nan 0.000 0.426 73 R N 0.673 121.041 120.500 -0.219 0.000 2.061 73 R HA -0.025 4.314 4.340 -0.002 0.000 0.230 73 R C 2.017 178.250 176.300 -0.112 0.000 1.140 73 R CA 1.131 57.107 56.100 -0.206 0.000 0.940 73 R CB -0.698 29.433 30.300 -0.282 0.000 0.839 73 R HN 0.039 nan 8.270 nan 0.000 0.429 74 V N 0.424 120.277 119.914 -0.101 0.000 2.594 74 V HA -0.232 3.887 4.120 -0.002 0.000 0.253 74 V C 1.964 178.034 176.094 -0.041 0.000 1.069 74 V CA 1.831 64.097 62.300 -0.057 0.000 1.082 74 V CB -0.296 31.490 31.823 -0.061 0.000 0.680 74 V HN 0.643 nan 8.190 nan 0.000 0.469 75 C N 0.533 119.799 119.300 -0.058 0.000 2.448 75 C HA -0.031 4.427 4.460 -0.002 0.000 0.280 75 C C 2.442 177.417 174.990 -0.025 0.000 1.398 75 C CA 0.887 59.869 59.018 -0.060 0.000 1.774 75 C CB -1.566 26.129 27.740 -0.076 0.000 1.888 75 C HN 0.684 nan 8.230 nan 0.000 0.519 76 N N 1.536 120.221 118.700 -0.026 0.000 2.188 76 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 76 N C 1.900 177.396 175.510 -0.023 0.000 1.018 76 N CA 1.588 54.619 53.050 -0.032 0.000 0.858 76 N CB -0.489 37.962 38.487 -0.060 0.000 0.989 76 N HN 0.525 nan 8.380 nan 0.000 0.426 77 A N 0.851 123.660 122.820 -0.018 0.000 1.902 77 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 77 A C 2.127 179.730 177.584 0.032 0.000 1.181 77 A CA 0.935 52.973 52.037 0.001 0.000 0.623 77 A CB -0.537 18.462 19.000 -0.002 0.000 0.818 77 A HN 0.110 nan 8.150 nan 0.000 0.443 78 L N -0.343 120.903 121.223 0.039 0.000 2.046 78 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 78 L C 2.979 179.871 176.870 0.037 0.000 1.077 78 L CA 1.811 56.690 54.840 0.064 0.000 0.747 78 L CB -1.196 40.895 42.059 0.053 0.000 0.896 78 L HN 0.407 nan 8.230 nan 0.000 0.432 79 A N -0.767 122.057 122.820 0.007 0.000 1.908 79 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 79 A C 2.298 179.882 177.584 0.000 0.000 1.181 79 A CA 1.792 53.827 52.037 -0.003 0.000 0.627 79 A CB -0.748 18.247 19.000 -0.009 0.000 0.818 79 A HN 0.411 nan 8.150 nan 0.000 0.445 80 L N -0.822 120.408 121.223 0.011 0.000 2.109 80 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 80 L C 2.324 179.220 176.870 0.042 0.000 1.086 80 L CA 0.425 55.277 54.840 0.020 0.000 0.760 80 L CB -0.493 41.580 42.059 0.022 0.000 0.910 80 L HN 0.284 nan 8.230 nan 0.000 0.437 81 L N 0.027 121.297 121.223 0.078 0.000 2.141 81 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 81 L C 2.526 179.388 176.870 -0.013 0.000 1.094 81 L CA 1.612 56.546 54.840 0.158 0.000 0.763 81 L CB -1.116 41.103 42.059 0.266 0.000 0.908 81 L HN 0.437 nan 8.230 nan 0.000 0.437 82 Q N -1.014 118.761 119.800 -0.042 0.000 2.119 82 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 82 Q C 2.549 178.441 176.000 -0.181 0.000 0.972 82 Q CA 1.934 57.656 55.803 -0.135 0.000 0.847 82 Q CB 0.042 28.743 28.738 -0.062 0.000 0.903 82 Q HN 0.494 nan 8.270 nan 0.000 0.433 83 C N -0.425 118.815 119.300 -0.099 0.000 2.413 83 C HA -0.135 4.324 4.460 -0.002 0.000 0.277 83 C C 2.602 177.522 174.990 -0.118 0.000 1.228 83 C CA 0.881 59.857 59.018 -0.070 0.000 1.731 83 C CB -0.994 26.735 27.740 -0.017 0.000 2.042 83 C HN 0.462 nan 8.230 nan 0.000 0.468 84 V N 1.507 121.330 119.914 -0.152 0.000 2.332 84 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 84 V C 2.688 178.471 176.094 -0.518 0.000 1.055 84 V CA 2.264 64.429 62.300 -0.225 0.000 1.038 84 V CB -1.341 30.462 31.823 -0.034 0.000 0.651 84 V HN 0.629 nan 8.190 nan 0.000 0.450 85 A N -0.389 121.897 122.820 -0.889 0.000 1.930 85 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 85 A C 2.441 179.727 177.584 -0.497 0.000 1.175 85 A CA 2.206 53.557 52.037 -1.144 0.000 0.627 85 A CB -0.484 17.778 19.000 -1.229 0.000 0.815 85 A HN 0.531 nan 8.150 nan 0.000 0.443 86 S N -1.565 113.951 115.700 -0.307 0.000 2.439 86 S HA 0.026 4.495 4.470 -0.002 0.000 0.224 86 S C 0.834 175.357 174.600 -0.127 0.000 1.029 86 S CA -0.026 58.069 58.200 -0.176 0.000 0.946 86 S CB -0.345 62.781 63.200 -0.123 0.000 0.797 86 S HN 0.755 nan 8.310 nan 0.000 0.504 87 H N 3.950 122.912 119.070 -0.180 0.000 3.004 87 H HA 0.058 4.612 4.556 -0.002 0.000 0.316 87 H C -1.403 173.846 175.328 -0.132 0.000 1.014 87 H CA -1.056 54.915 56.048 -0.129 0.000 1.454 87 H CB 0.948 30.642 29.762 -0.113 0.000 1.472 87 H HN 0.011 nan 8.280 nan 0.000 0.571 88 P HA -0.201 nan 4.420 nan 0.000 0.220 88 P C 0.990 178.310 177.300 0.032 0.000 1.148 88 P CA 1.356 64.403 63.100 -0.088 0.000 0.803 88 P CB 0.295 31.913 31.700 -0.138 0.000 0.782 89 E N 0.283 120.635 120.200 0.253 0.000 2.285 89 E HA -0.070 4.278 4.350 -0.002 0.000 0.194 89 E C 1.320 177.946 176.600 0.044 0.000 0.997 89 E CA 1.448 57.966 56.400 0.196 0.000 0.845 89 E CB 0.025 29.894 29.700 0.282 0.000 0.782 89 E HN 0.291 nan 8.360 nan 0.000 0.491 90 T N -2.716 111.805 114.554 -0.054 0.000 2.958 90 T HA 0.111 4.459 4.350 -0.002 0.000 0.256 90 T C 1.704 176.157 174.700 -0.412 0.000 0.983 90 T CA 0.033 61.907 62.100 -0.377 0.000 0.924 90 T CB -0.062 68.475 68.868 -0.552 0.000 1.136 90 T HN 0.062 nan 8.240 nan 0.000 0.506 91 R N 2.077 122.434 120.500 -0.239 0.000 2.113 91 R HA -0.135 4.203 4.340 -0.002 0.000 0.244 91 R C 2.065 178.271 176.300 -0.156 0.000 1.142 91 R CA 2.294 58.263 56.100 -0.219 0.000 0.953 91 R CB -0.816 29.386 30.300 -0.164 0.000 0.860 91 R HN 0.355 nan 8.270 nan 0.000 0.438 92 S N 0.258 115.879 115.700 -0.132 0.000 2.368 92 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 92 S C 2.017 176.558 174.600 -0.099 0.000 1.030 92 S CA 1.129 59.274 58.200 -0.092 0.000 0.999 92 S CB -0.241 62.928 63.200 -0.052 0.000 0.844 92 S HN 0.618 nan 8.310 nan 0.000 0.459 93 A N 0.667 123.399 122.820 -0.147 0.000 1.969 93 A HA 0.023 4.342 4.320 -0.002 0.000 0.218 93 A C 1.844 179.365 177.584 -0.105 0.000 1.169 93 A CA 0.960 52.961 52.037 -0.061 0.000 0.635 93 A CB -0.757 18.246 19.000 0.005 0.000 0.810 93 A HN 0.479 nan 8.150 nan 0.000 0.445 94 F N 0.122 119.750 119.950 -0.536 0.000 2.069 94 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 94 F C 1.868 177.498 175.800 -0.283 0.000 1.113 94 F CA 1.691 59.431 58.000 -0.433 0.000 1.214 94 F CB -0.187 38.534 39.000 -0.466 0.000 0.978 94 F HN 0.170 nan 8.300 nan 0.000 0.474 95 L N 0.587 121.724 121.223 -0.143 0.000 2.017 95 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 95 L C 2.726 179.291 176.870 -0.509 0.000 1.073 95 L CA 2.009 56.570 54.840 -0.465 0.000 0.745 95 L CB -1.747 40.105 42.059 -0.344 0.000 0.894 95 L HN 0.233 nan 8.230 nan 0.000 0.432 96 A N -0.939 121.729 122.820 -0.253 0.000 2.024 96 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 96 A C 2.200 179.719 177.584 -0.109 0.000 1.164 96 A CA 1.636 53.573 52.037 -0.168 0.000 0.643 96 A CB -0.783 18.204 19.000 -0.022 0.000 0.806 96 A HN 0.402 nan 8.150 nan 0.000 0.451 97 A N -1.914 120.874 122.820 -0.054 0.000 2.278 97 A HA 0.320 4.639 4.320 -0.002 0.000 0.212 97 A C 0.702 178.352 177.584 0.111 0.000 1.213 97 A CA 0.639 52.733 52.037 0.095 0.000 0.840 97 A CB -0.726 18.371 19.000 0.163 0.000 0.866 97 A HN 0.718 nan 8.150 nan 0.000 0.489 98 H N -1.514 117.481 119.070 -0.125 0.000 2.776 98 H HA -0.174 4.381 4.556 -0.002 0.000 0.300 98 H C 1.079 176.303 175.328 -0.174 0.000 1.161 98 H CA 0.658 56.658 56.048 -0.081 0.000 1.147 98 H CB -1.793 27.985 29.762 0.027 0.000 1.366 98 H HN 0.441 nan 8.280 nan 0.000 0.397 99 I N 0.266 120.661 120.570 -0.292 0.000 2.248 99 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 99 I C -0.264 175.798 176.117 -0.092 0.000 1.107 99 I CA 1.483 62.626 61.300 -0.261 0.000 1.373 99 I CB -2.009 35.382 38.000 -1.015 0.000 1.055 99 I HN 0.328 nan 8.210 nan 0.000 0.418 100 P HA -0.147 nan 4.420 nan 0.000 0.219 100 P C 2.190 179.430 177.300 -0.100 0.000 1.146 100 P CA 1.167 64.317 63.100 0.083 0.000 0.808 100 P CB -0.102 31.733 31.700 0.226 0.000 0.779 101 L N -1.998 119.046 121.223 -0.298 0.000 2.187 101 L HA -0.141 4.198 4.340 -0.002 0.000 0.213 101 L C 2.453 179.071 176.870 -0.420 0.000 1.100 101 L CA 1.425 55.859 54.840 -0.677 0.000 0.765 101 L CB -0.896 40.843 42.059 -0.533 0.000 0.904 101 L HN -0.086 nan 8.230 nan 0.000 0.437 102 F N -0.253 119.616 119.950 -0.135 0.000 2.451 102 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 102 F C 2.065 177.801 175.800 -0.107 0.000 1.101 102 F CA 0.696 58.664 58.000 -0.053 0.000 1.436 102 F CB -0.074 38.899 39.000 -0.046 0.000 1.074 102 F HN 0.021 nan 8.300 nan 0.000 0.553 103 L N -2.122 119.173 121.223 0.120 0.000 2.477 103 L HA -0.072 4.267 4.340 -0.002 0.000 0.220 103 L C 1.844 178.864 176.870 0.250 0.000 1.106 103 L CA 0.356 55.256 54.840 0.100 0.000 0.851 103 L CB -0.866 41.378 42.059 0.308 0.000 0.994 103 L HN 0.203 nan 8.230 nan 0.000 0.462 104 Y N 1.114 121.423 120.300 0.014 0.000 2.165 104 Y HA -0.196 4.353 4.550 -0.002 0.000 0.286 104 Y C 0.042 175.975 175.900 0.054 0.000 1.155 104 Y CA 0.645 58.772 58.100 0.045 0.000 1.164 104 Y CB -1.450 37.016 38.460 0.010 0.000 0.978 104 Y HN 0.224 nan 8.280 nan 0.000 0.513 105 P HA -0.212 nan 4.420 nan 0.000 0.218 105 P C 0.987 178.470 177.300 0.304 0.000 1.146 105 P CA 1.661 64.790 63.100 0.048 0.000 0.813 105 P CB -0.294 31.246 31.700 -0.268 0.000 0.778 106 F N -1.242 118.865 119.950 0.261 0.000 2.128 106 F HA -0.097 4.428 4.527 -0.002 0.000 0.295 106 F C 2.178 178.093 175.800 0.192 0.000 1.100 106 F CA 0.380 58.534 58.000 0.257 0.000 1.260 106 F CB -0.741 38.409 39.000 0.249 0.000 1.009 106 F HN -0.228 nan 8.300 nan 0.000 0.476 107 L N -0.511 120.928 121.223 0.360 0.000 2.187 107 L HA -0.271 4.067 4.340 -0.002 0.000 0.213 107 L C 2.375 179.312 176.870 0.111 0.000 1.100 107 L CA 1.034 55.978 54.840 0.174 0.000 0.765 107 L CB -0.782 41.308 42.059 0.052 0.000 0.904 107 L HN 0.311 nan 8.230 nan 0.000 0.437 108 H N 0.507 119.621 119.070 0.073 0.000 2.535 108 H HA -0.000 4.554 4.556 -0.002 0.000 0.273 108 H C 0.849 176.181 175.328 0.007 0.000 0.983 108 H CA 0.819 56.881 56.048 0.023 0.000 1.238 108 H CB 0.047 29.818 29.762 0.014 0.000 1.412 108 H HN 0.322 nan 8.280 nan 0.000 0.562 109 T N -0.739 113.926 114.554 0.185 0.000 2.906 109 T HA 0.114 4.463 4.350 -0.002 0.000 0.320 109 T C 1.652 176.301 174.700 -0.085 0.000 1.088 109 T CA 0.413 62.520 62.100 0.012 0.000 1.120 109 T CB 1.130 69.938 68.868 -0.101 0.000 1.000 109 T HN 0.096 nan 8.240 nan 0.000 0.550 110 V N -1.209 118.604 119.914 -0.168 0.000 3.572 110 V HA 0.321 4.440 4.120 -0.002 0.000 0.260 110 V C 1.221 177.215 176.094 -0.167 0.000 1.324 110 V CA 0.262 62.482 62.300 -0.133 0.000 1.068 110 V CB -0.399 31.376 31.823 -0.080 0.000 0.837 110 V HN 1.036 nan 8.190 nan 0.000 0.450 111 S N 1.436 116.945 115.700 -0.318 0.000 2.573 111 S HA 0.022 4.490 4.470 -0.002 0.000 0.297 111 S C 0.836 175.399 174.600 -0.062 0.000 1.280 111 S CA 0.423 58.484 58.200 -0.231 0.000 1.061 111 S CB 0.438 63.391 63.200 -0.413 0.000 0.812 111 S HN 0.682 nan 8.310 nan 0.000 0.500 112 K N 2.147 122.557 120.400 0.017 0.000 2.387 112 K HA 0.076 4.395 4.320 -0.002 0.000 0.198 112 K C 0.727 177.388 176.600 0.102 0.000 1.022 112 K CA 0.075 56.396 56.287 0.056 0.000 1.128 112 K CB -0.044 32.476 32.500 0.033 0.000 0.853 112 K HN 0.823 nan 8.250 nan 0.000 0.523 113 T N -1.354 113.295 114.554 0.158 0.000 2.932 113 T HA 0.076 4.424 4.350 -0.002 0.000 0.312 113 T C 1.161 175.949 174.700 0.147 0.000 1.071 113 T CA -0.500 61.693 62.100 0.155 0.000 1.128 113 T CB 1.461 70.449 68.868 0.200 0.000 0.984 113 T HN 0.035 nan 8.240 nan 0.000 0.549 114 R N 2.239 122.792 120.500 0.088 0.000 2.119 114 R HA -0.060 4.279 4.340 -0.002 0.000 0.246 114 R C -0.837 175.511 176.300 0.080 0.000 1.146 114 R CA 1.979 58.119 56.100 0.066 0.000 0.962 114 R CB -1.579 28.733 30.300 0.019 0.000 0.863 114 R HN 0.596 nan 8.270 nan 0.000 0.442 115 P HA -0.086 nan 4.420 nan 0.000 0.217 115 P C 0.732 178.020 177.300 -0.019 0.000 1.151 115 P CA 1.243 64.335 63.100 -0.014 0.000 0.828 115 P CB -0.036 31.588 31.700 -0.126 0.000 0.788 116 F N -0.318 119.652 119.950 0.032 0.000 2.206 116 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 116 F C 2.462 178.276 175.800 0.023 0.000 1.090 116 F CA 0.953 58.959 58.000 0.010 0.000 1.323 116 F CB -0.225 38.787 39.000 0.021 0.000 1.028 116 F HN -0.101 nan 8.300 nan 0.000 0.492 117 E N -0.176 120.168 120.200 0.240 0.000 2.047 117 E HA -0.277 4.071 4.350 -0.002 0.000 0.191 117 E C 1.997 178.687 176.600 0.151 0.000 0.987 117 E CA 1.438 57.937 56.400 0.164 0.000 0.799 117 E CB -0.650 29.131 29.700 0.134 0.000 0.752 117 E HN 0.462 nan 8.360 nan 0.000 0.449 118 Y N 0.315 120.629 120.300 0.024 0.000 2.181 118 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 118 Y C 2.011 177.902 175.900 -0.016 0.000 1.146 118 Y CA 1.667 59.764 58.100 -0.006 0.000 1.164 118 Y CB -0.588 37.851 38.460 -0.034 0.000 0.982 118 Y HN 0.226 nan 8.280 nan 0.000 0.515 119 L N 0.672 121.839 121.223 -0.094 0.000 2.042 119 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 119 L C 2.396 179.195 176.870 -0.118 0.000 1.076 119 L CA 1.802 56.508 54.840 -0.225 0.000 0.749 119 L CB -0.580 41.321 42.059 -0.264 0.000 0.893 119 L HN 0.129 nan 8.230 nan 0.000 0.432 120 R N -1.200 119.304 120.500 0.006 0.000 2.073 120 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 120 R C 2.169 178.482 176.300 0.022 0.000 1.120 120 R CA 1.391 57.531 56.100 0.067 0.000 0.967 120 R CB -0.667 29.691 30.300 0.098 0.000 0.862 120 R HN 0.317 nan 8.270 nan 0.000 0.436 121 L N 0.921 122.132 121.223 -0.020 0.000 1.989 121 L HA -0.160 4.178 4.340 -0.002 0.000 0.211 121 L C 1.961 178.784 176.870 -0.079 0.000 1.071 121 L CA 2.011 56.833 54.840 -0.030 0.000 0.749 121 L CB -0.742 41.312 42.059 -0.010 0.000 0.890 121 L HN 0.072 nan 8.230 nan 0.000 0.431 122 T N -1.140 113.284 114.554 -0.215 0.000 2.746 122 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 122 T C 1.996 176.664 174.700 -0.054 0.000 1.039 122 T CA 1.571 63.541 62.100 -0.218 0.000 1.142 122 T CB -0.345 68.255 68.868 -0.446 0.000 0.866 122 T HN 0.376 nan 8.240 nan 0.000 0.444 123 S N 1.179 116.887 115.700 0.014 0.000 2.368 123 S HA 0.056 4.524 4.470 -0.002 0.000 0.225 123 S C 2.018 176.697 174.600 0.132 0.000 1.030 123 S CA 0.763 59.054 58.200 0.151 0.000 0.999 123 S CB -0.443 62.925 63.200 0.279 0.000 0.844 123 S HN 0.350 nan 8.310 nan 0.000 0.459 124 L N 0.938 122.211 121.223 0.085 0.000 2.083 124 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 124 L C 2.721 179.634 176.870 0.071 0.000 1.083 124 L CA 1.180 56.066 54.840 0.076 0.000 0.752 124 L CB -1.023 41.064 42.059 0.047 0.000 0.899 124 L HN 0.420 nan 8.230 nan 0.000 0.433 125 G N -0.490 108.333 108.800 0.037 0.000 2.440 125 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.218 125 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.218 125 G C 1.580 176.503 174.900 0.038 0.000 1.154 125 G CA 0.965 46.079 45.100 0.022 0.000 0.767 125 G HN 0.213 nan 8.290 nan 0.000 0.552 126 V N 1.472 121.422 119.914 0.061 0.000 2.332 126 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 126 V C 2.767 178.915 176.094 0.089 0.000 1.055 126 V CA 1.244 63.586 62.300 0.069 0.000 1.038 126 V CB -0.323 31.586 31.823 0.143 0.000 0.651 126 V HN 0.283 nan 8.190 nan 0.000 0.450 127 I N 1.076 121.728 120.570 0.137 0.000 2.353 127 I HA -0.072 4.096 4.170 -0.002 0.000 0.248 127 I C 2.644 178.838 176.117 0.127 0.000 1.119 127 I CA 1.802 63.196 61.300 0.157 0.000 1.417 127 I CB -1.975 36.134 38.000 0.182 0.000 1.078 127 I HN 0.367 nan 8.210 nan 0.000 0.421 128 G N 0.726 109.604 108.800 0.130 0.000 2.432 128 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.219 128 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.219 128 G C 1.827 176.817 174.900 0.149 0.000 1.135 128 G CA 0.873 46.088 45.100 0.193 0.000 0.767 128 G HN 0.474 nan 8.290 nan 0.000 0.550 129 A N 0.135 122.992 122.820 0.062 0.000 1.972 129 A HA 0.132 4.450 4.320 -0.002 0.000 0.219 129 A C 2.306 179.890 177.584 0.000 0.000 1.169 129 A CA 1.173 53.215 52.037 0.009 0.000 0.635 129 A CB -0.261 18.709 19.000 -0.049 0.000 0.810 129 A HN 0.296 nan 8.150 nan 0.000 0.446 130 L N -0.127 121.103 121.223 0.012 0.000 1.988 130 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 130 L C 2.821 179.710 176.870 0.032 0.000 1.071 130 L CA 2.167 57.008 54.840 0.002 0.000 0.744 130 L CB -0.987 41.094 42.059 0.036 0.000 0.893 130 L HN 0.420 nan 8.230 nan 0.000 0.433 131 V N -3.153 116.800 119.914 0.065 0.000 2.720 131 V HA -0.160 3.959 4.120 -0.002 0.000 0.256 131 V C 2.407 178.549 176.094 0.079 0.000 1.082 131 V CA 1.220 63.545 62.300 0.042 0.000 1.101 131 V CB -0.810 31.002 31.823 -0.019 0.000 0.693 131 V HN 0.298 nan 8.190 nan 0.000 0.479 132 K N 1.527 122.015 120.400 0.147 0.000 2.360 132 K HA -0.088 4.231 4.320 -0.002 0.000 0.201 132 K C 2.202 178.851 176.600 0.080 0.000 1.046 132 K CA 1.756 58.146 56.287 0.171 0.000 0.945 132 K CB -0.721 31.856 32.500 0.129 0.000 0.750 132 K HN 0.878 nan 8.250 nan 0.000 0.464 133 T N -2.177 112.399 114.554 0.038 0.000 3.043 133 T HA -0.043 4.306 4.350 -0.002 0.000 0.263 133 T C 0.458 175.164 174.700 0.011 0.000 1.094 133 T CA 0.594 62.699 62.100 0.009 0.000 1.127 133 T CB 0.045 68.903 68.868 -0.017 0.000 0.905 133 T HN 0.107 nan 8.240 nan 0.000 0.490 134 D N 0.459 120.869 120.400 0.016 0.000 3.059 134 D HA -0.106 4.533 4.640 -0.002 0.000 0.213 134 D C -0.553 175.746 176.300 -0.001 0.000 1.144 134 D CA 1.023 55.026 54.000 0.005 0.000 0.975 134 D CB -1.094 39.713 40.800 0.012 0.000 1.125 134 D HN 0.525 nan 8.370 nan 0.000 0.412 135 E N 0.534 120.733 120.200 -0.002 0.000 2.417 135 E HA 0.023 4.372 4.350 -0.002 0.000 0.261 135 E C 1.337 177.938 176.600 0.001 0.000 1.000 135 E CA 0.125 56.522 56.400 -0.004 0.000 0.919 135 E CB 0.901 30.594 29.700 -0.011 0.000 0.955 135 E HN 0.218 nan 8.360 nan 0.000 0.455 136 Q N 2.871 122.672 119.800 0.001 0.000 2.364 136 Q HA -0.203 4.136 4.340 -0.002 0.000 0.209 136 Q C 1.657 177.666 176.000 0.014 0.000 0.977 136 Q CA 1.603 57.408 55.803 0.004 0.000 0.885 136 Q CB 0.029 28.768 28.738 0.002 0.000 0.941 136 Q HN 0.663 nan 8.270 nan 0.000 0.464 137 E N -1.000 119.208 120.200 0.015 0.000 2.077 137 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 137 E C 1.780 178.417 176.600 0.062 0.000 0.989 137 E CA 1.591 58.007 56.400 0.026 0.000 0.800 137 E CB -0.075 29.628 29.700 0.006 0.000 0.746 137 E HN 0.364 nan 8.360 nan 0.000 0.452 138 V N -0.265 119.682 119.914 0.055 0.000 2.379 138 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 138 V C 2.168 178.346 176.094 0.139 0.000 1.044 138 V CA 1.449 63.814 62.300 0.108 0.000 1.036 138 V CB -0.488 31.372 31.823 0.063 0.000 0.664 138 V HN 0.274 nan 8.190 nan 0.000 0.453 139 I N 1.441 122.048 120.570 0.062 0.000 2.286 139 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 139 I C 2.419 178.544 176.117 0.014 0.000 1.115 139 I CA 2.174 63.489 61.300 0.026 0.000 1.392 139 I CB -0.722 37.273 38.000 -0.008 0.000 1.065 139 I HN 0.389 nan 8.210 nan 0.000 0.418 140 N N 0.837 119.553 118.700 0.028 0.000 2.188 140 N HA -0.190 4.548 4.740 -0.002 0.000 0.184 140 N C 1.651 177.165 175.510 0.006 0.000 1.018 140 N CA 1.099 54.151 53.050 0.003 0.000 0.858 140 N CB -0.488 38.009 38.487 0.017 0.000 0.989 140 N HN 0.323 nan 8.380 nan 0.000 0.426 141 F N 1.006 120.930 119.950 -0.043 0.000 2.113 141 F HA -0.047 4.479 4.527 -0.002 0.000 0.297 141 F C 1.676 177.463 175.800 -0.021 0.000 1.103 141 F CA 0.891 58.864 58.000 -0.044 0.000 1.248 141 F CB -0.264 38.705 39.000 -0.052 0.000 0.999 141 F HN -0.111 nan 8.300 nan 0.000 0.475 142 L N 0.589 121.798 121.223 -0.023 0.000 2.042 142 L HA -0.212 4.126 4.340 -0.002 0.000 0.210 142 L C 2.441 179.195 176.870 -0.194 0.000 1.076 142 L CA 1.530 56.322 54.840 -0.080 0.000 0.749 142 L CB -1.438 40.664 42.059 0.072 0.000 0.893 142 L HN 0.255 nan 8.230 nan 0.000 0.432 143 L N -0.660 120.442 121.223 -0.202 0.000 2.127 143 L HA -0.223 4.115 4.340 -0.002 0.000 0.211 143 L C 2.130 178.780 176.870 -0.366 0.000 1.089 143 L CA 1.805 56.455 54.840 -0.317 0.000 0.757 143 L CB -0.814 41.059 42.059 -0.310 0.000 0.899 143 L HN 0.496 nan 8.230 nan 0.000 0.434 144 T N -5.801 108.568 114.554 -0.308 0.000 3.129 144 T HA -0.027 4.322 4.350 -0.002 0.000 0.251 144 T C 1.406 175.956 174.700 -0.249 0.000 1.117 144 T CA 0.698 62.641 62.100 -0.263 0.000 1.034 144 T CB -0.240 68.500 68.868 -0.214 0.000 0.968 144 T HN 0.391 nan 8.240 nan 0.000 0.526 145 T N -1.270 113.124 114.554 -0.266 0.000 3.054 145 T HA 0.288 4.637 4.350 -0.002 0.000 0.255 145 T C 0.515 175.266 174.700 0.085 0.000 1.035 145 T CA 0.287 62.310 62.100 -0.129 0.000 0.941 145 T CB -0.386 68.378 68.868 -0.174 0.000 1.026 145 T HN 0.496 nan 8.240 nan 0.000 0.533 146 E N -0.605 119.596 120.200 0.001 0.000 2.468 146 E HA -0.180 4.169 4.350 -0.002 0.000 0.264 146 E C 0.355 176.931 176.600 -0.039 0.000 1.069 146 E CA 0.307 56.724 56.400 0.029 0.000 0.768 146 E CB -1.612 28.128 29.700 0.065 0.000 1.332 146 E HN 0.549 nan 8.360 nan 0.000 0.398 147 I N 0.083 120.614 120.570 -0.065 0.000 2.716 147 I HA 0.005 4.174 4.170 -0.002 0.000 0.259 147 I C 1.712 177.751 176.117 -0.130 0.000 1.172 147 I CA 0.843 62.037 61.300 -0.176 0.000 1.478 147 I CB 0.045 38.013 38.000 -0.054 0.000 1.104 147 I HN 0.443 nan 8.210 nan 0.000 0.439 148 I N 1.442 121.977 120.570 -0.057 0.000 2.208 148 I HA -0.190 3.978 4.170 -0.002 0.000 0.245 148 I C -0.393 175.679 176.117 -0.074 0.000 1.097 148 I CA 1.337 62.608 61.300 -0.047 0.000 1.363 148 I CB -1.845 36.174 38.000 0.032 0.000 1.051 148 I HN 0.188 nan 8.210 nan 0.000 0.413 149 P HA -0.133 nan 4.420 nan 0.000 0.216 149 P C 1.962 179.214 177.300 -0.081 0.000 1.153 149 P CA 1.368 64.458 63.100 -0.018 0.000 0.848 149 P CB 0.045 31.762 31.700 0.028 0.000 0.787 150 L N -1.625 119.519 121.223 -0.133 0.000 2.093 150 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 150 L C 2.449 179.235 176.870 -0.141 0.000 1.085 150 L CA 1.317 56.054 54.840 -0.172 0.000 0.755 150 L CB -1.018 40.887 42.059 -0.256 0.000 0.904 150 L HN 0.081 nan 8.230 nan 0.000 0.435 151 C N -0.260 118.960 119.300 -0.132 0.000 2.446 151 C HA -0.117 4.342 4.460 -0.002 0.000 0.277 151 C C 2.736 177.654 174.990 -0.120 0.000 1.275 151 C CA 0.387 59.339 59.018 -0.111 0.000 1.727 151 C CB -0.661 27.016 27.740 -0.106 0.000 2.010 151 C HN 0.426 nan 8.230 nan 0.000 0.486 152 L N 0.437 121.568 121.223 -0.152 0.000 2.083 152 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 152 L C 2.861 179.660 176.870 -0.119 0.000 1.083 152 L CA 1.458 56.179 54.840 -0.198 0.000 0.752 152 L CB -0.705 41.127 42.059 -0.378 0.000 0.899 152 L HN 0.385 nan 8.230 nan 0.000 0.433 153 R N 0.805 121.249 120.500 -0.093 0.000 2.081 153 R HA -0.157 4.181 4.340 -0.002 0.000 0.235 153 R C 2.223 178.477 176.300 -0.077 0.000 1.131 153 R CA 1.500 57.549 56.100 -0.085 0.000 0.960 153 R CB -0.173 30.033 30.300 -0.156 0.000 0.856 153 R HN 0.322 nan 8.270 nan 0.000 0.436 154 I N 0.246 120.770 120.570 -0.076 0.000 2.353 154 I HA -0.221 3.947 4.170 -0.002 0.000 0.248 154 I C 2.323 178.416 176.117 -0.040 0.000 1.119 154 I CA 1.001 62.271 61.300 -0.049 0.000 1.417 154 I CB -0.131 37.847 38.000 -0.037 0.000 1.078 154 I HN 0.232 nan 8.210 nan 0.000 0.421 155 M N 0.154 119.719 119.600 -0.058 0.000 2.279 155 M HA -0.220 4.258 4.480 -0.002 0.000 0.264 155 M C 2.204 178.479 176.300 -0.042 0.000 1.062 155 M CA 1.646 56.914 55.300 -0.054 0.000 1.099 155 M CB -0.300 32.247 32.600 -0.088 0.000 1.394 155 M HN 0.207 nan 8.290 nan 0.000 0.426 156 E N -0.221 119.952 120.200 -0.044 0.000 2.158 156 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 156 E C 1.388 177.979 176.600 -0.015 0.000 0.982 156 E CA 1.473 57.857 56.400 -0.026 0.000 0.823 156 E CB 0.321 30.012 29.700 -0.016 0.000 0.766 156 E HN 0.484 nan 8.360 nan 0.000 0.468 157 S N -1.520 114.169 115.700 -0.018 0.000 2.817 157 S HA 0.291 4.760 4.470 -0.002 0.000 0.262 157 S C 0.753 175.352 174.600 -0.002 0.000 1.051 157 S CA -0.173 58.021 58.200 -0.010 0.000 1.185 157 S CB 0.743 63.932 63.200 -0.017 0.000 1.152 157 S HN 0.222 nan 8.310 nan 0.000 0.653 158 G N 2.427 111.226 108.800 -0.002 0.000 2.683 158 G HA2 0.439 4.398 3.960 -0.002 0.000 0.260 158 G HA3 0.439 4.398 3.960 -0.002 0.000 0.260 158 G C 0.171 175.084 174.900 0.021 0.000 1.238 158 G CA 0.096 45.202 45.100 0.011 0.000 0.934 158 G HN 0.712 nan 8.290 nan 0.000 0.534 159 S N -1.514 114.205 115.700 0.031 0.000 2.614 159 S HA 0.133 4.601 4.470 -0.002 0.000 0.265 159 S C 1.230 175.850 174.600 0.034 0.000 1.303 159 S CA 0.345 58.566 58.200 0.036 0.000 1.000 159 S CB 1.638 64.866 63.200 0.046 0.000 0.935 159 S HN 0.794 nan 8.310 nan 0.000 0.551 160 E N -0.213 120.008 120.200 0.035 0.000 2.070 160 E HA -0.207 4.141 4.350 -0.002 0.000 0.197 160 E C 1.566 178.189 176.600 0.038 0.000 1.004 160 E CA 1.276 57.699 56.400 0.037 0.000 0.805 160 E CB -0.229 29.494 29.700 0.038 0.000 0.744 160 E HN 0.604 nan 8.360 nan 0.000 0.451 161 L N 0.698 121.944 121.223 0.038 0.000 1.989 161 L HA -0.171 4.167 4.340 -0.002 0.000 0.211 161 L C 2.562 179.450 176.870 0.031 0.000 1.071 161 L CA 1.806 56.668 54.840 0.036 0.000 0.749 161 L CB -0.945 41.140 42.059 0.043 0.000 0.890 161 L HN 0.071 nan 8.230 nan 0.000 0.431 162 S N -0.976 114.743 115.700 0.032 0.000 2.402 162 S HA -0.143 4.326 4.470 -0.002 0.000 0.229 162 S C 1.859 176.469 174.600 0.016 0.000 1.021 162 S CA 0.925 59.140 58.200 0.025 0.000 0.974 162 S CB -0.119 63.098 63.200 0.029 0.000 0.800 162 S HN 0.421 nan 8.310 nan 0.000 0.484 163 K N 1.038 121.448 120.400 0.017 0.000 2.057 163 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 163 K C 2.594 179.203 176.600 0.015 0.000 1.050 163 K CA 1.661 57.954 56.287 0.010 0.000 0.935 163 K CB -0.589 31.920 32.500 0.016 0.000 0.715 163 K HN 0.558 nan 8.250 nan 0.000 0.439 164 T N -0.558 114.016 114.554 0.034 0.000 2.708 164 T HA -0.117 4.231 4.350 -0.002 0.000 0.266 164 T C 2.123 176.818 174.700 -0.008 0.000 1.037 164 T CA 1.345 63.477 62.100 0.054 0.000 1.146 164 T CB -0.685 68.234 68.868 0.085 0.000 0.865 164 T HN -0.068 nan 8.240 nan 0.000 0.435 165 V N 2.245 122.160 119.914 0.003 0.000 2.358 165 V HA 0.016 4.135 4.120 -0.002 0.000 0.246 165 V C 3.285 179.411 176.094 0.053 0.000 1.047 165 V CA 1.435 63.749 62.300 0.024 0.000 1.035 165 V CB -1.460 30.374 31.823 0.019 0.000 0.658 165 V HN 0.696 nan 8.190 nan 0.000 0.452 166 A N 0.093 122.918 122.820 0.010 0.000 1.902 166 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 166 A C 2.402 179.954 177.584 -0.053 0.000 1.181 166 A CA 2.430 54.456 52.037 -0.018 0.000 0.623 166 A CB -0.939 18.042 19.000 -0.033 0.000 0.818 166 A HN 0.501 nan 8.150 nan 0.000 0.443 167 T N -0.694 113.823 114.554 -0.061 0.000 2.777 167 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 167 T C 1.603 176.203 174.700 -0.167 0.000 1.040 167 T CA 1.445 63.488 62.100 -0.094 0.000 1.141 167 T CB -0.408 68.436 68.868 -0.039 0.000 0.868 167 T HN 0.498 nan 8.240 nan 0.000 0.444 168 F N 1.745 121.442 119.950 -0.422 0.000 2.161 168 F HA -0.050 4.476 4.527 -0.002 0.000 0.300 168 F C 1.839 177.512 175.800 -0.212 0.000 1.089 168 F CA 0.897 58.591 58.000 -0.510 0.000 1.282 168 F CB -0.466 38.234 39.000 -0.500 0.000 1.010 168 F HN 0.098 nan 8.300 nan 0.000 0.485 169 I N -0.379 120.058 120.570 -0.222 0.000 2.202 169 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 169 I C 2.323 178.297 176.117 -0.238 0.000 1.091 169 I CA 1.042 62.195 61.300 -0.245 0.000 1.368 169 I CB -0.556 37.410 38.000 -0.057 0.000 1.058 169 I HN 0.238 nan 8.210 nan 0.000 0.410 170 L N 0.692 121.807 121.223 -0.179 0.000 2.083 170 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 170 L C 2.528 179.293 176.870 -0.175 0.000 1.083 170 L CA 1.794 56.542 54.840 -0.154 0.000 0.752 170 L CB -0.730 41.244 42.059 -0.142 0.000 0.899 170 L HN 0.275 nan 8.230 nan 0.000 0.433 171 Q N -0.735 118.935 119.800 -0.216 0.000 2.124 171 Q HA -0.281 4.058 4.340 -0.002 0.000 0.202 171 Q C 2.087 177.945 176.000 -0.236 0.000 0.977 171 Q CA 1.713 57.397 55.803 -0.199 0.000 0.850 171 Q CB 0.034 28.682 28.738 -0.150 0.000 0.901 171 Q HN 0.349 nan 8.270 nan 0.000 0.429 172 K N 0.447 120.638 120.400 -0.348 0.000 2.103 172 K HA 0.001 4.320 4.320 -0.002 0.000 0.204 172 K C 1.811 178.305 176.600 -0.177 0.000 1.052 172 K CA 0.990 57.095 56.287 -0.303 0.000 0.945 172 K CB -0.085 32.165 32.500 -0.415 0.000 0.722 172 K HN 0.271 nan 8.250 nan 0.000 0.443 173 I N 0.111 120.588 120.570 -0.155 0.000 2.252 173 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 173 I C 1.857 177.933 176.117 -0.068 0.000 1.102 173 I CA 0.987 62.232 61.300 -0.091 0.000 1.385 173 I CB -0.143 37.814 38.000 -0.071 0.000 1.064 173 I HN 0.088 nan 8.210 nan 0.000 0.414 174 L N 0.152 121.325 121.223 -0.083 0.000 2.141 174 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 174 L C 2.443 179.273 176.870 -0.065 0.000 1.094 174 L CA 1.090 55.892 54.840 -0.062 0.000 0.763 174 L CB -0.324 41.687 42.059 -0.080 0.000 0.908 174 L HN 0.276 nan 8.230 nan 0.000 0.437 175 L N -0.605 120.564 121.223 -0.091 0.000 2.201 175 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 175 L C 0.808 177.643 176.870 -0.057 0.000 1.105 175 L CA 0.341 55.130 54.840 -0.085 0.000 0.775 175 L CB -0.482 41.515 42.059 -0.103 0.000 0.913 175 L HN 0.281 nan 8.230 nan 0.000 0.440 176 D N -0.495 119.875 120.400 -0.050 0.000 2.382 176 D HA -0.053 4.586 4.640 -0.002 0.000 0.245 176 D C 0.807 177.096 176.300 -0.018 0.000 1.120 176 D CA -0.146 53.834 54.000 -0.032 0.000 0.890 176 D CB 0.947 41.728 40.800 -0.032 0.000 1.201 176 D HN -0.038 nan 8.370 nan 0.000 0.433 177 D N 1.729 122.122 120.400 -0.011 0.000 2.117 177 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 177 D C 1.753 178.060 176.300 0.013 0.000 0.982 177 D CA 1.246 55.246 54.000 -0.001 0.000 0.828 177 D CB -0.348 40.452 40.800 -0.001 0.000 0.967 177 D HN 0.484 nan 8.370 nan 0.000 0.464 178 T N 0.005 114.566 114.554 0.011 0.000 2.788 178 T HA -0.076 4.273 4.350 -0.002 0.000 0.268 178 T C 2.004 176.736 174.700 0.054 0.000 1.044 178 T CA 1.378 63.493 62.100 0.025 0.000 1.139 178 T CB -0.540 68.329 68.868 0.002 0.000 0.867 178 T HN 0.263 nan 8.240 nan 0.000 0.454 179 G N 1.054 109.873 108.800 0.032 0.000 2.403 179 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.216 179 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.216 179 G C 1.474 176.426 174.900 0.088 0.000 1.154 179 G CA 0.098 45.233 45.100 0.059 0.000 0.784 179 G HN 0.399 nan 8.290 nan 0.000 0.538 180 L N 0.534 121.785 121.223 0.046 0.000 2.005 180 L HA -0.028 4.311 4.340 -0.002 0.000 0.207 180 L C 3.279 180.185 176.870 0.060 0.000 1.072 180 L CA 1.644 56.508 54.840 0.040 0.000 0.744 180 L CB -0.554 41.515 42.059 0.017 0.000 0.895 180 L HN 0.327 nan 8.230 nan 0.000 0.433 181 A N -0.552 122.306 122.820 0.063 0.000 1.873 181 A HA -0.355 3.964 4.320 -0.002 0.000 0.218 181 A C 2.143 179.780 177.584 0.088 0.000 1.193 181 A CA 2.154 54.230 52.037 0.064 0.000 0.629 181 A CB -1.316 17.721 19.000 0.062 0.000 0.826 181 A HN 0.610 nan 8.150 nan 0.000 0.447 182 Y N 0.548 120.851 120.300 0.004 0.000 2.165 182 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 182 Y C 2.040 177.951 175.900 0.019 0.000 1.155 182 Y CA 1.768 59.872 58.100 0.006 0.000 1.164 182 Y CB -0.133 38.323 38.460 -0.007 0.000 0.978 182 Y HN 0.261 nan 8.280 nan 0.000 0.513 183 I N -0.738 119.827 120.570 -0.010 0.000 2.493 183 I HA -0.287 3.881 4.170 -0.002 0.000 0.254 183 I C 1.752 177.848 176.117 -0.035 0.000 1.160 183 I CA 1.121 62.373 61.300 -0.079 0.000 1.445 183 I CB -1.513 36.497 38.000 0.016 0.000 1.086 183 I HN 0.368 nan 8.210 nan 0.000 0.433 184 C N -0.111 119.199 119.300 0.016 0.000 2.855 184 C HA 0.100 4.559 4.460 -0.002 0.000 0.279 184 C C 2.490 177.488 174.990 0.013 0.000 1.270 184 C CA -0.444 58.615 59.018 0.069 0.000 1.702 184 C CB -0.944 26.833 27.740 0.061 0.000 1.949 184 C HN 0.515 nan 8.230 nan 0.000 0.618 185 Q N 2.172 121.943 119.800 -0.049 0.000 2.170 185 Q HA -0.122 4.216 4.340 -0.002 0.000 0.203 185 Q C 0.889 176.877 176.000 -0.020 0.000 0.976 185 Q CA 1.643 57.419 55.803 -0.046 0.000 0.858 185 Q CB 0.216 28.903 28.738 -0.086 0.000 0.907 185 Q HN 0.725 nan 8.270 nan 0.000 0.433 186 T N -3.891 110.661 114.554 -0.004 0.000 2.906 186 T HA 0.155 4.504 4.350 -0.002 0.000 0.295 186 T C 0.046 174.848 174.700 0.169 0.000 1.075 186 T CA -0.869 61.264 62.100 0.055 0.000 1.005 186 T CB 0.854 69.733 68.868 0.018 0.000 1.136 186 T HN 0.148 nan 8.240 nan 0.000 0.498 187 Y N 1.504 121.824 120.300 0.033 0.000 2.224 187 Y HA 0.004 4.553 4.550 -0.002 0.000 0.289 187 Y C 1.996 177.965 175.900 0.116 0.000 1.146 187 Y CA 1.630 59.780 58.100 0.083 0.000 1.182 187 Y CB -0.611 37.878 38.460 0.047 0.000 0.983 187 Y HN 0.793 nan 8.280 nan 0.000 0.524 188 E N -0.111 120.129 120.200 0.067 0.000 2.077 188 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 188 E C 2.390 178.983 176.600 -0.010 0.000 0.989 188 E CA 1.429 57.796 56.400 -0.056 0.000 0.800 188 E CB -0.370 29.303 29.700 -0.046 0.000 0.746 188 E HN 0.353 nan 8.360 nan 0.000 0.452 189 R N -0.419 120.094 120.500 0.022 0.000 2.062 189 R HA -0.127 4.211 4.340 -0.002 0.000 0.231 189 R C 2.235 178.543 176.300 0.014 0.000 1.136 189 R CA 1.355 57.453 56.100 -0.003 0.000 0.948 189 R CB -0.429 29.813 30.300 -0.097 0.000 0.845 189 R HN 0.261 nan 8.270 nan 0.000 0.430 190 F N 1.173 121.117 119.950 -0.011 0.000 2.069 190 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 190 F C 2.163 177.969 175.800 0.010 0.000 1.113 190 F CA 2.075 60.082 58.000 0.012 0.000 1.214 190 F CB -0.612 38.436 39.000 0.081 0.000 0.978 190 F HN -0.036 nan 8.300 nan 0.000 0.474 191 S N -0.594 115.031 115.700 -0.124 0.000 2.365 191 S HA -0.328 4.141 4.470 -0.002 0.000 0.225 191 S C 2.023 176.492 174.600 -0.218 0.000 1.039 191 S CA 1.581 59.639 58.200 -0.236 0.000 1.033 191 S CB -0.978 62.095 63.200 -0.212 0.000 0.887 191 S HN 0.721 nan 8.310 nan 0.000 0.447 192 H N 0.426 119.348 119.070 -0.246 0.000 2.290 192 H HA -0.095 4.459 4.556 -0.002 0.000 0.298 192 H C 2.053 177.240 175.328 -0.236 0.000 1.087 192 H CA 1.677 57.605 56.048 -0.199 0.000 1.291 192 H CB -0.092 29.579 29.762 -0.151 0.000 1.369 192 H HN 0.200 nan 8.280 nan 0.000 0.492 193 V N 1.357 121.064 119.914 -0.345 0.000 2.255 193 V HA -0.312 3.806 4.120 -0.002 0.000 0.247 193 V C 2.978 178.817 176.094 -0.425 0.000 1.051 193 V CA 1.734 63.776 62.300 -0.430 0.000 1.018 193 V CB -1.257 30.339 31.823 -0.379 0.000 0.641 193 V HN 0.657 nan 8.190 nan 0.000 0.445 194 A N -0.467 122.002 122.820 -0.585 0.000 1.892 194 A HA -0.343 3.976 4.320 -0.002 0.000 0.218 194 A C 2.316 179.776 177.584 -0.208 0.000 1.188 194 A CA 2.735 54.484 52.037 -0.481 0.000 0.631 194 A CB -0.629 17.919 19.000 -0.754 0.000 0.822 194 A HN 0.547 nan 8.150 nan 0.000 0.447 195 M N -0.795 118.703 119.600 -0.171 0.000 2.213 195 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 195 M C 1.498 177.769 176.300 -0.048 0.000 1.062 195 M CA 1.587 56.850 55.300 -0.062 0.000 1.105 195 M CB -0.173 32.409 32.600 -0.031 0.000 1.385 195 M HN 0.347 nan 8.290 nan 0.000 0.417 196 I N 0.400 120.909 120.570 -0.102 0.000 2.353 196 I HA -0.205 3.963 4.170 -0.002 0.000 0.248 196 I C 2.209 178.267 176.117 -0.098 0.000 1.119 196 I CA 1.210 62.451 61.300 -0.100 0.000 1.417 196 I CB -1.335 36.559 38.000 -0.176 0.000 1.078 196 I HN 0.390 nan 8.210 nan 0.000 0.421 197 L N 0.457 121.582 121.223 -0.165 0.000 2.056 197 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 197 L C 2.687 179.587 176.870 0.050 0.000 1.078 197 L CA 1.478 56.217 54.840 -0.169 0.000 0.749 197 L CB -1.180 40.535 42.059 -0.573 0.000 0.901 197 L HN 0.261 nan 8.230 nan 0.000 0.433 198 G N 0.055 108.921 108.800 0.112 0.000 2.440 198 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.218 198 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.218 198 G C 1.678 176.644 174.900 0.108 0.000 1.154 198 G CA 0.944 46.147 45.100 0.172 0.000 0.767 198 G HN 0.299 nan 8.290 nan 0.000 0.552 199 K N -0.210 120.224 120.400 0.058 0.000 2.057 199 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 199 K C 2.581 179.216 176.600 0.058 0.000 1.049 199 K CA 1.233 57.547 56.287 0.046 0.000 0.931 199 K CB -0.234 32.277 32.500 0.020 0.000 0.714 199 K HN 0.349 nan 8.250 nan 0.000 0.440 200 M N 0.387 120.018 119.600 0.051 0.000 2.132 200 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 200 M C 2.192 178.558 176.300 0.110 0.000 1.065 200 M CA 1.135 56.471 55.300 0.059 0.000 1.122 200 M CB -0.167 32.449 32.600 0.027 0.000 1.365 200 M HN -0.055 nan 8.290 nan 0.000 0.411 201 V N 0.898 120.903 119.914 0.152 0.000 2.282 201 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 201 V C 2.398 178.656 176.094 0.272 0.000 1.057 201 V CA 1.890 64.331 62.300 0.235 0.000 1.032 201 V CB -0.807 31.178 31.823 0.271 0.000 0.645 201 V HN 0.415 nan 8.190 nan 0.000 0.447 202 L N 0.006 121.333 121.223 0.174 0.000 2.017 202 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 202 L C 2.489 179.427 176.870 0.115 0.000 1.073 202 L CA 1.964 56.879 54.840 0.125 0.000 0.745 202 L CB -0.803 41.304 42.059 0.081 0.000 0.894 202 L HN 0.383 nan 8.230 nan 0.000 0.432 203 Q N -1.228 118.636 119.800 0.106 0.000 2.124 203 Q HA -0.195 4.143 4.340 -0.002 0.000 0.202 203 Q C 2.176 178.249 176.000 0.122 0.000 0.977 203 Q CA 1.278 57.135 55.803 0.089 0.000 0.850 203 Q CB -0.255 28.524 28.738 0.068 0.000 0.901 203 Q HN 0.365 nan 8.270 nan 0.000 0.429 204 L N 0.796 122.127 121.223 0.179 0.000 2.083 204 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 204 L C 2.475 179.563 176.870 0.363 0.000 1.083 204 L CA 2.037 57.029 54.840 0.253 0.000 0.752 204 L CB -0.807 41.395 42.059 0.239 0.000 0.899 204 L HN 0.250 nan 8.230 nan 0.000 0.433 205 S N -1.889 113.990 115.700 0.297 0.000 2.481 205 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 205 S C 1.845 176.452 174.600 0.011 0.000 0.996 205 S CA 0.714 58.922 58.200 0.013 0.000 0.942 205 S CB -0.203 62.910 63.200 -0.146 0.000 0.768 205 S HN 0.462 nan 8.310 nan 0.000 0.520 206 K N 0.272 120.707 120.400 0.059 0.000 2.202 206 K HA 0.232 4.551 4.320 -0.002 0.000 0.201 206 K C 0.318 176.948 176.600 0.050 0.000 1.051 206 K CA 0.683 56.992 56.287 0.037 0.000 0.977 206 K CB 0.185 32.706 32.500 0.036 0.000 0.792 206 K HN 0.249 nan 8.250 nan 0.000 0.469 207 E N 1.404 121.650 120.200 0.076 0.000 2.518 207 E HA 0.231 4.580 4.350 -0.002 0.000 0.240 207 E C -2.773 173.886 176.600 0.097 0.000 0.996 207 E CA -2.785 53.657 56.400 0.071 0.000 0.768 207 E CB 1.012 30.746 29.700 0.056 0.000 1.329 207 E HN -0.154 nan 8.360 nan 0.000 0.408 208 P HA 0.019 nan 4.420 nan 0.000 0.269 208 P C -0.910 176.442 177.300 0.086 0.000 1.200 208 P CA 0.140 63.317 63.100 0.128 0.000 0.779 208 P CB 0.553 32.318 31.700 0.108 0.000 0.841 209 S N 0.471 116.215 115.700 0.074 0.000 2.486 209 S HA 0.389 4.857 4.470 -0.002 0.000 0.184 209 S C 0.765 175.377 174.600 0.019 0.000 0.774 209 S CA 0.070 58.296 58.200 0.045 0.000 0.995 209 S CB -0.723 62.506 63.200 0.048 0.000 1.427 209 S HN 0.435 nan 8.310 nan 0.000 0.398 210 A N 3.703 126.529 122.820 0.011 0.000 1.884 210 A HA -0.147 4.171 4.320 -0.002 0.000 0.219 210 A C 2.013 179.576 177.584 -0.034 0.000 1.197 210 A CA 2.248 54.273 52.037 -0.019 0.000 0.637 210 A CB -0.688 18.301 19.000 -0.018 0.000 0.827 210 A HN 0.751 nan 8.150 nan 0.000 0.450 211 R N -0.722 119.769 120.500 -0.015 0.000 2.091 211 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 211 R C 1.909 178.231 176.300 0.037 0.000 1.136 211 R CA 1.857 57.949 56.100 -0.013 0.000 0.959 211 R CB -0.831 29.487 30.300 0.029 0.000 0.856 211 R HN 0.465 nan 8.270 nan 0.000 0.437 212 L N -0.213 121.052 121.223 0.070 0.000 2.072 212 L HA 0.011 4.350 4.340 -0.002 0.000 0.205 212 L C 1.938 178.843 176.870 0.059 0.000 1.079 212 L CA 1.477 56.384 54.840 0.112 0.000 0.752 212 L CB -0.912 41.192 42.059 0.074 0.000 0.906 212 L HN 0.322 nan 8.230 nan 0.000 0.436 213 L N 0.251 121.459 121.223 -0.024 0.000 2.012 213 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 213 L C 2.604 179.445 176.870 -0.050 0.000 1.073 213 L CA 2.320 57.091 54.840 -0.114 0.000 0.748 213 L CB -0.965 40.947 42.059 -0.246 0.000 0.891 213 L HN 0.451 nan 8.230 nan 0.000 0.431 214 K N -1.640 118.732 120.400 -0.046 0.000 2.034 214 K HA -0.267 4.052 4.320 -0.002 0.000 0.214 214 K C 2.176 178.823 176.600 0.078 0.000 1.051 214 K CA 1.993 58.277 56.287 -0.006 0.000 0.931 214 K CB -0.315 32.106 32.500 -0.133 0.000 0.715 214 K HN 0.526 nan 8.250 nan 0.000 0.446 215 H N -0.252 118.902 119.070 0.140 0.000 2.389 215 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 215 H C 2.336 177.686 175.328 0.037 0.000 1.081 215 H CA 1.435 57.547 56.048 0.107 0.000 1.345 215 H CB -0.205 29.619 29.762 0.104 0.000 1.393 215 H HN 0.058 nan 8.280 nan 0.000 0.520 216 V N 0.589 120.586 119.914 0.138 0.000 2.261 216 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 216 V C 2.787 178.952 176.094 0.118 0.000 1.047 216 V CA 1.373 63.705 62.300 0.053 0.000 1.015 216 V CB -0.625 31.224 31.823 0.043 0.000 0.642 216 V HN 0.166 nan 8.190 nan 0.000 0.446 217 V N 0.004 120.013 119.914 0.158 0.000 2.332 217 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 217 V C 2.607 178.803 176.094 0.171 0.000 1.055 217 V CA 2.416 64.846 62.300 0.216 0.000 1.038 217 V CB -0.802 31.131 31.823 0.185 0.000 0.651 217 V HN 0.476 nan 8.190 nan 0.000 0.450 218 R N -0.328 120.232 120.500 0.101 0.000 2.120 218 R HA -0.125 4.213 4.340 -0.002 0.000 0.234 218 R C 2.116 178.334 176.300 -0.137 0.000 1.123 218 R CA 2.068 58.065 56.100 -0.173 0.000 0.975 218 R CB -1.236 28.878 30.300 -0.309 0.000 0.866 218 R HN 0.565 nan 8.270 nan 0.000 0.446 219 C N -0.842 118.422 119.300 -0.059 0.000 2.453 219 C HA -0.032 4.427 4.460 -0.002 0.000 0.277 219 C C 2.266 177.219 174.990 -0.062 0.000 1.262 219 C CA 0.582 59.536 59.018 -0.107 0.000 1.718 219 C CB -1.049 26.587 27.740 -0.173 0.000 2.031 219 C HN 0.521 nan 8.230 nan 0.000 0.480 220 Y N 0.388 120.673 120.300 -0.025 0.000 2.128 220 Y HA -0.255 4.294 4.550 -0.002 0.000 0.284 220 Y C 2.445 178.344 175.900 -0.003 0.000 1.154 220 Y CA 1.451 59.554 58.100 0.005 0.000 1.149 220 Y CB -0.475 37.998 38.460 0.021 0.000 0.976 220 Y HN 0.223 nan 8.280 nan 0.000 0.505 221 L N 0.666 121.972 121.223 0.139 0.000 2.012 221 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 221 L C 2.418 179.278 176.870 -0.017 0.000 1.073 221 L CA 1.916 56.774 54.840 0.029 0.000 0.748 221 L CB -0.706 41.308 42.059 -0.074 0.000 0.891 221 L HN 0.049 nan 8.230 nan 0.000 0.431 222 R N -0.377 120.083 120.500 -0.066 0.000 2.096 222 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 222 R C 2.205 178.502 176.300 -0.006 0.000 1.127 222 R CA 1.726 57.786 56.100 -0.067 0.000 0.968 222 R CB -0.941 29.297 30.300 -0.103 0.000 0.861 222 R HN 0.510 nan 8.270 nan 0.000 0.440 223 L N 0.501 121.745 121.223 0.035 0.000 2.079 223 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 223 L C 2.080 179.010 176.870 0.100 0.000 1.081 223 L CA 1.759 56.656 54.840 0.095 0.000 0.752 223 L CB -0.523 41.637 42.059 0.168 0.000 0.896 223 L HN 0.393 nan 8.230 nan 0.000 0.433 224 S N -1.827 113.929 115.700 0.093 0.000 2.595 224 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 224 S C 1.186 175.801 174.600 0.024 0.000 0.974 224 S CA 0.812 59.050 58.200 0.064 0.000 0.942 224 S CB -0.348 62.891 63.200 0.065 0.000 0.766 224 S HN 0.362 nan 8.310 nan 0.000 0.536 225 D N 1.834 122.243 120.400 0.015 0.000 2.347 225 D HA 0.070 4.708 4.640 -0.002 0.000 0.213 225 D C 0.369 176.667 176.300 -0.004 0.000 0.985 225 D CA 0.356 54.356 54.000 -0.000 0.000 0.879 225 D CB -0.215 40.580 40.800 -0.010 0.000 0.919 225 D HN 0.499 nan 8.370 nan 0.000 0.526 226 N N 1.575 120.275 118.700 -0.000 0.000 2.422 226 N HA 0.116 4.855 4.740 -0.002 0.000 0.266 226 N C -2.738 172.747 175.510 -0.041 0.000 1.007 226 N CA -1.518 51.523 53.050 -0.015 0.000 0.941 226 N CB 1.956 40.441 38.487 -0.003 0.000 1.115 226 N HN -0.114 nan 8.380 nan 0.000 0.492 227 P HA 0.123 nan 4.420 nan 0.000 0.269 227 P C -0.159 177.077 177.300 -0.108 0.000 1.215 227 P CA 0.268 63.329 63.100 -0.066 0.000 0.780 227 P CB 1.411 33.080 31.700 -0.052 0.000 0.898 228 R N 0.475 120.890 120.500 -0.142 0.000 1.337 228 R HA -0.214 4.125 4.340 -0.002 0.000 0.059 228 R C 1.858 177.944 176.300 -0.357 0.000 0.946 228 R CA 1.314 57.282 56.100 -0.219 0.000 1.968 228 R CB -2.568 27.608 30.300 -0.206 0.000 0.304 228 R HN 0.500 nan 8.270 nan 0.000 0.721 229 A N 1.182 123.779 122.820 -0.371 0.000 1.933 229 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 229 A C 1.959 179.392 177.584 -0.251 0.000 1.175 229 A CA 1.749 53.440 52.037 -0.577 0.000 0.628 229 A CB -0.566 18.340 19.000 -0.156 0.000 0.814 229 A HN 0.371 nan 8.150 nan 0.000 0.444 230 R N -0.295 120.134 120.500 -0.117 0.000 2.070 230 R HA -0.198 4.140 4.340 -0.002 0.000 0.233 230 R C 2.152 178.419 176.300 -0.055 0.000 1.137 230 R CA 2.007 58.083 56.100 -0.040 0.000 0.945 230 R CB -0.317 29.965 30.300 -0.030 0.000 0.845 230 R HN 0.509 nan 8.270 nan 0.000 0.430 231 E N 0.436 120.577 120.200 -0.098 0.000 2.085 231 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 231 E C 1.653 178.207 176.600 -0.077 0.000 0.994 231 E CA 1.836 58.185 56.400 -0.085 0.000 0.801 231 E CB -0.241 29.394 29.700 -0.108 0.000 0.743 231 E HN 0.435 nan 8.360 nan 0.000 0.453 232 A N 0.381 123.114 122.820 -0.145 0.000 1.855 232 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 232 A C 2.351 179.995 177.584 0.099 0.000 1.191 232 A CA 1.476 53.474 52.037 -0.064 0.000 0.613 232 A CB -0.802 18.023 19.000 -0.292 0.000 0.829 232 A HN 0.338 nan 8.150 nan 0.000 0.442 233 L N -0.959 120.345 121.223 0.135 0.000 2.131 233 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 233 L C 2.772 179.695 176.870 0.089 0.000 1.092 233 L CA 1.335 56.294 54.840 0.199 0.000 0.759 233 L CB -0.518 41.682 42.059 0.234 0.000 0.903 233 L HN 0.443 nan 8.230 nan 0.000 0.435 234 R N 0.454 120.981 120.500 0.045 0.000 2.103 234 R HA -0.229 4.110 4.340 -0.002 0.000 0.242 234 R C 2.036 178.353 176.300 0.027 0.000 1.142 234 R CA 1.932 58.045 56.100 0.022 0.000 0.960 234 R CB -0.068 30.234 30.300 0.005 0.000 0.858 234 R HN 0.511 nan 8.270 nan 0.000 0.439 235 Q N -1.289 118.535 119.800 0.041 0.000 2.376 235 Q HA -0.018 4.321 4.340 -0.002 0.000 0.206 235 Q C 1.928 177.967 176.000 0.065 0.000 0.921 235 Q CA 0.975 56.805 55.803 0.045 0.000 0.911 235 Q CB 0.649 29.413 28.738 0.042 0.000 1.032 235 Q HN 0.583 nan 8.270 nan 0.000 0.510 236 C N -1.523 117.835 119.300 0.097 0.000 3.183 236 C HA 0.437 4.896 4.460 -0.002 0.000 0.285 236 C C 0.625 175.668 174.990 0.089 0.000 1.313 236 C CA -1.063 58.021 59.018 0.109 0.000 1.711 236 C CB -1.039 26.800 27.740 0.166 0.000 2.135 236 C HN 0.256 nan 8.230 nan 0.000 0.651 237 L N 3.200 124.455 121.223 0.053 0.000 2.559 237 L HA 0.305 4.644 4.340 -0.002 0.000 0.282 237 L C -2.229 174.628 176.870 -0.022 0.000 1.232 237 L CA -0.490 54.330 54.840 -0.033 0.000 0.885 237 L CB -0.020 41.983 42.059 -0.093 0.000 1.131 237 L HN 0.114 nan 8.230 nan 0.000 0.498 238 P HA 0.052 nan 4.420 nan 0.000 0.266 238 P C -0.108 177.197 177.300 0.009 0.000 1.195 238 P CA -0.139 62.972 63.100 0.019 0.000 0.768 238 P CB 0.503 32.240 31.700 0.062 0.000 0.838 239 D N 1.796 122.205 120.400 0.016 0.000 2.158 239 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 239 D C 1.509 177.813 176.300 0.007 0.000 0.995 239 D CA 1.579 55.583 54.000 0.006 0.000 0.846 239 D CB -0.218 40.583 40.800 0.002 0.000 0.941 239 D HN 0.429 nan 8.370 nan 0.000 0.456 240 Q N -0.317 119.493 119.800 0.017 0.000 2.439 240 Q HA -0.043 4.296 4.340 -0.002 0.000 0.211 240 Q C 1.574 177.642 176.000 0.112 0.000 0.978 240 Q CA 0.405 56.207 55.803 -0.001 0.000 0.897 240 Q CB -0.112 28.617 28.738 -0.015 0.000 0.956 240 Q HN 0.207 nan 8.270 nan 0.000 0.483 241 L N -0.876 120.417 121.223 0.117 0.000 2.585 241 L HA 0.126 4.465 4.340 -0.002 0.000 0.226 241 L C 1.392 178.297 176.870 0.059 0.000 1.113 241 L CA 1.166 56.079 54.840 0.122 0.000 0.876 241 L CB 0.207 42.258 42.059 -0.013 0.000 1.072 241 L HN 0.015 nan 8.230 nan 0.000 0.468 242 K N -1.079 119.339 120.400 0.031 0.000 2.399 242 K HA 0.051 4.370 4.320 -0.002 0.000 0.196 242 K C 0.647 177.257 176.600 0.017 0.000 1.117 242 K CA 0.013 56.311 56.287 0.018 0.000 0.965 242 K CB 0.672 33.174 32.500 0.003 0.000 0.983 242 K HN 0.305 nan 8.250 nan 0.000 0.531 243 D N -0.400 120.005 120.400 0.009 0.000 2.249 243 D HA -0.093 4.546 4.640 -0.002 0.000 0.269 243 D C 0.757 177.053 176.300 -0.007 0.000 1.220 243 D CA 0.453 54.448 54.000 -0.009 0.000 1.016 243 D CB 0.236 41.017 40.800 -0.031 0.000 1.133 243 D HN -0.147 nan 8.370 nan 0.000 0.533 244 T N -2.073 112.463 114.554 -0.031 0.000 3.092 244 T HA 0.115 4.463 4.350 -0.002 0.000 0.258 244 T C 1.316 175.973 174.700 -0.072 0.000 1.031 244 T CA 0.398 62.481 62.100 -0.029 0.000 0.925 244 T CB -0.594 68.259 68.868 -0.025 0.000 1.036 244 T HN 0.366 nan 8.240 nan 0.000 0.544 245 T N 1.491 115.952 114.554 -0.155 0.000 2.570 245 T HA -0.091 4.257 4.350 -0.002 0.000 0.266 245 T C 0.789 175.270 174.700 -0.366 0.000 1.071 245 T CA 1.670 63.564 62.100 -0.343 0.000 1.172 245 T CB -0.429 68.073 68.868 -0.610 0.000 0.864 245 T HN 0.504 nan 8.240 nan 0.000 0.421 246 F N 1.090 121.045 119.950 0.009 0.000 2.731 246 F HA 0.483 5.009 4.527 -0.002 0.000 0.304 246 F C 1.954 177.758 175.800 0.006 0.000 1.133 246 F CA -0.602 57.405 58.000 0.011 0.000 1.380 246 F CB -0.953 38.059 39.000 0.020 0.000 1.079 246 F HN 0.121 nan 8.300 nan 0.000 0.550 247 A N 0.019 122.901 122.820 0.104 0.000 1.865 247 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 247 A C 2.363 179.980 177.584 0.056 0.000 1.191 247 A CA 1.546 53.624 52.037 0.068 0.000 0.623 247 A CB -0.440 18.577 19.000 0.028 0.000 0.826 247 A HN 0.267 nan 8.150 nan 0.000 0.444 248 Q N -0.299 119.526 119.800 0.042 0.000 2.084 248 Q HA -0.127 4.211 4.340 -0.002 0.000 0.202 248 Q C 2.448 178.474 176.000 0.045 0.000 0.978 248 Q CA 2.004 57.827 55.803 0.033 0.000 0.844 248 Q CB -0.889 27.860 28.738 0.020 0.000 0.898 248 Q HN 0.763 nan 8.270 nan 0.000 0.426 249 V N -1.714 118.247 119.914 0.077 0.000 2.427 249 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 249 V C 2.162 178.287 176.094 0.052 0.000 1.051 249 V CA 1.316 63.663 62.300 0.078 0.000 1.048 249 V CB -0.954 30.951 31.823 0.136 0.000 0.666 249 V HN 0.184 nan 8.190 nan 0.000 0.456 250 L N -0.368 120.893 121.223 0.063 0.000 2.622 250 L HA 0.003 4.341 4.340 -0.002 0.000 0.233 250 L C 2.614 179.484 176.870 -0.001 0.000 1.156 250 L CA 0.913 55.766 54.840 0.021 0.000 0.866 250 L CB -0.657 41.423 42.059 0.035 0.000 0.980 250 L HN 0.354 nan 8.230 nan 0.000 0.448 251 K N 0.169 120.575 120.400 0.009 0.000 2.160 251 K HA -0.174 4.144 4.320 -0.002 0.000 0.206 251 K C 0.926 177.516 176.600 -0.017 0.000 1.047 251 K CA 1.300 57.585 56.287 -0.003 0.000 0.930 251 K CB -0.011 32.491 32.500 0.003 0.000 0.720 251 K HN 0.386 nan 8.250 nan 0.000 0.450 252 D N 0.015 120.403 120.400 -0.019 0.000 2.379 252 D HA -0.027 4.612 4.640 -0.002 0.000 0.208 252 D C -0.118 176.151 176.300 -0.051 0.000 1.065 252 D CA 0.428 54.410 54.000 -0.030 0.000 0.848 252 D CB 0.372 41.159 40.800 -0.021 0.000 0.949 252 D HN 0.029 nan 8.370 nan 0.000 0.509 253 D N 0.717 121.080 120.400 -0.062 0.000 2.460 253 D HA 0.123 4.761 4.640 -0.002 0.000 0.268 253 D C 0.887 177.107 176.300 -0.134 0.000 1.153 253 D CA -0.166 53.772 54.000 -0.104 0.000 0.929 253 D CB 0.879 41.618 40.800 -0.103 0.000 1.015 253 D HN -0.244 nan 8.370 nan 0.000 0.502 254 T N 0.601 115.072 114.554 -0.139 0.000 2.746 254 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 254 T C 1.803 176.352 174.700 -0.252 0.000 1.039 254 T CA 1.366 63.377 62.100 -0.150 0.000 1.142 254 T CB 0.059 68.857 68.868 -0.118 0.000 0.866 254 T HN 0.350 nan 8.240 nan 0.000 0.444 255 T N 2.083 116.427 114.554 -0.351 0.000 2.580 255 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 255 T C 2.297 176.468 174.700 -0.882 0.000 1.063 255 T CA 1.978 63.681 62.100 -0.663 0.000 1.170 255 T CB -0.915 67.501 68.868 -0.753 0.000 0.863 255 T HN 0.400 nan 8.240 nan 0.000 0.418 256 T N 2.046 116.225 114.554 -0.625 0.000 2.746 256 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 256 T C 2.016 176.645 174.700 -0.119 0.000 1.039 256 T CA 0.918 62.834 62.100 -0.307 0.000 1.142 256 T CB -0.175 68.610 68.868 -0.138 0.000 0.866 256 T HN 0.159 nan 8.240 nan 0.000 0.444 257 K N 1.367 121.688 120.400 -0.132 0.000 2.074 257 K HA -0.126 4.192 4.320 -0.002 0.000 0.209 257 K C 2.457 179.040 176.600 -0.029 0.000 1.048 257 K CA 1.364 57.620 56.287 -0.051 0.000 0.926 257 K CB -0.308 32.157 32.500 -0.058 0.000 0.713 257 K HN 0.302 nan 8.250 nan 0.000 0.444 258 R N -0.664 119.778 120.500 -0.097 0.000 2.066 258 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 258 R C 2.162 178.534 176.300 0.121 0.000 1.131 258 R CA 1.522 57.600 56.100 -0.036 0.000 0.955 258 R CB -0.295 29.931 30.300 -0.125 0.000 0.851 258 R HN 0.215 nan 8.270 nan 0.000 0.432 259 W N 0.929 122.233 121.300 0.007 0.000 2.358 259 W HA -0.169 4.490 4.660 -0.002 0.000 0.303 259 W C 2.037 178.566 176.519 0.016 0.000 1.208 259 W CA 0.345 57.698 57.345 0.013 0.000 1.274 259 W CB -1.108 28.359 29.460 0.012 0.000 1.138 259 W HN 0.207 nan 8.180 nan 0.000 0.515 260 L N 1.208 122.574 121.223 0.237 0.000 2.046 260 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 260 L C 2.385 179.315 176.870 0.101 0.000 1.077 260 L CA 2.677 57.600 54.840 0.138 0.000 0.747 260 L CB -1.251 40.866 42.059 0.097 0.000 0.896 260 L HN -0.093 nan 8.230 nan 0.000 0.432 261 A N -1.397 121.479 122.820 0.093 0.000 1.969 261 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 261 A C 2.181 179.809 177.584 0.074 0.000 1.169 261 A CA 1.593 53.671 52.037 0.068 0.000 0.635 261 A CB -0.471 18.561 19.000 0.054 0.000 0.810 261 A HN 0.663 nan 8.150 nan 0.000 0.445 262 Q N -1.115 118.750 119.800 0.108 0.000 2.046 262 Q HA -0.142 4.196 4.340 -0.002 0.000 0.200 262 Q C 2.118 178.162 176.000 0.072 0.000 0.975 262 Q CA 1.397 57.259 55.803 0.098 0.000 0.836 262 Q CB -0.345 28.478 28.738 0.142 0.000 0.896 262 Q HN 0.593 nan 8.270 nan 0.000 0.428 263 L N 0.482 121.753 121.223 0.079 0.000 1.970 263 L HA -0.193 4.145 4.340 -0.002 0.000 0.212 263 L C 2.210 179.099 176.870 0.032 0.000 1.071 263 L CA 1.648 56.521 54.840 0.054 0.000 0.751 263 L CB -0.840 41.251 42.059 0.054 0.000 0.889 263 L HN -0.006 nan 8.230 nan 0.000 0.432 264 V N 0.150 120.081 119.914 0.028 0.000 2.278 264 V HA -0.405 3.713 4.120 -0.002 0.000 0.251 264 V C 2.712 178.818 176.094 0.020 0.000 1.062 264 V CA 2.459 64.770 62.300 0.017 0.000 1.038 264 V CB -0.858 30.979 31.823 0.023 0.000 0.646 264 V HN 0.596 nan 8.190 nan 0.000 0.447 265 K N 0.113 120.529 120.400 0.028 0.000 2.025 265 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 265 K C 1.985 178.597 176.600 0.020 0.000 1.049 265 K CA 1.983 58.284 56.287 0.024 0.000 0.933 265 K CB -0.306 32.212 32.500 0.030 0.000 0.714 265 K HN 0.605 nan 8.250 nan 0.000 0.438 266 N N 0.594 119.309 118.700 0.024 0.000 2.149 266 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 266 N C 1.144 176.662 175.510 0.013 0.000 1.019 266 N CA 0.783 53.845 53.050 0.019 0.000 0.857 266 N CB -0.119 38.382 38.487 0.023 0.000 0.997 266 N HN 0.178 nan 8.380 nan 0.000 0.426 267 L N 0.755 121.986 121.223 0.014 0.000 2.885 267 L HA -0.082 4.257 4.340 -0.002 0.000 0.258 267 L C 0.154 177.026 176.870 0.004 0.000 1.146 267 L CA 0.700 55.546 54.840 0.009 0.000 0.922 267 L CB -0.148 41.916 42.059 0.009 0.000 1.138 267 L HN 0.166 nan 8.230 nan 0.000 0.431 268 Q N -0.632 119.170 119.800 0.004 0.000 2.248 268 Q HA 0.241 4.580 4.340 -0.002 0.000 0.324 268 Q C -0.474 175.526 176.000 0.000 0.000 0.867 268 Q CA -0.002 55.802 55.803 0.001 0.000 1.101 268 Q CB 0.985 29.725 28.738 0.004 0.000 1.328 268 Q HN 0.319 nan 8.270 nan 0.000 0.408 269 E N 0.000 120.199 120.200 -0.002 0.000 2.725 269 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 269 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 269 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440