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 2jcs_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT DPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.711 174.700 0.018 0.000 1.109 12 T CA 0.000 62.101 62.100 0.002 0.000 1.349 12 T CB 0.000 68.872 68.868 0.007 0.000 0.612 13 K N 1.023 121.433 120.400 0.018 0.000 2.126 13 K HA 0.553 4.856 4.320 -0.028 0.000 0.257 13 K C -0.522 176.132 176.600 0.091 0.000 1.007 13 K CA -0.859 55.459 56.287 0.053 0.000 0.928 13 K CB 0.663 33.203 32.500 0.068 0.000 1.013 13 K HN 0.237 nan 8.250 nan 0.000 0.473 14 Y N 1.170 121.475 120.300 0.008 0.000 2.526 14 Y HA 0.094 4.627 4.550 -0.029 0.000 0.330 14 Y C 0.719 176.649 175.900 0.049 0.000 1.156 14 Y CA 0.840 58.953 58.100 0.021 0.000 1.419 14 Y CB 0.196 38.667 38.460 0.019 0.000 1.250 14 Y HN 0.826 nan 8.280 nan 0.000 0.540 15 A N 3.443 125.883 122.820 -0.633 0.000 2.861 15 A HA -0.303 4.000 4.320 -0.028 0.000 0.261 15 A C 0.529 177.997 177.584 -0.195 0.000 1.351 15 A CA 1.019 52.771 52.037 -0.475 0.000 0.904 15 A CB -2.344 16.365 19.000 -0.484 0.000 1.076 15 A HN 0.811 nan 8.150 nan 0.000 0.729 16 E N -0.736 119.351 120.200 -0.189 0.000 2.324 16 E HA 0.391 4.724 4.350 -0.028 0.000 0.271 16 E C 1.407 177.849 176.600 -0.263 0.000 1.028 16 E CA 0.891 57.095 56.400 -0.326 0.000 0.890 16 E CB 0.095 29.655 29.700 -0.233 0.000 1.004 16 E HN 1.689 nan 8.360 nan 0.000 0.431 17 G N 3.199 111.813 108.800 -0.311 0.000 2.143 17 G HA2 -0.299 3.644 3.960 -0.028 0.000 0.249 17 G HA3 -0.299 3.644 3.960 -0.028 0.000 0.249 17 G C 0.659 175.497 174.900 -0.104 0.000 0.981 17 G CA 0.719 45.717 45.100 -0.170 0.000 0.665 17 G HN 0.652 nan 8.290 nan 0.000 0.528 18 T N -2.981 111.513 114.554 -0.101 0.000 3.085 18 T HA 0.515 4.849 4.350 -0.028 0.000 0.264 18 T C 0.377 175.065 174.700 -0.019 0.000 1.019 18 T CA 0.084 62.148 62.100 -0.060 0.000 0.910 18 T CB 0.812 69.627 68.868 -0.087 0.000 1.059 18 T HN 0.275 nan 8.240 nan 0.000 0.542 19 Q N 2.467 122.271 119.800 0.007 0.000 2.337 19 Q HA 0.520 4.843 4.340 -0.028 0.000 0.266 19 Q C -2.510 173.529 176.000 0.064 0.000 1.023 19 Q CA -2.004 53.832 55.803 0.055 0.000 0.829 19 Q CB 2.474 31.283 28.738 0.117 0.000 1.306 19 Q HN 0.250 nan 8.270 nan 0.000 0.449 20 P HA 0.262 nan 4.420 nan 0.000 0.312 20 P C -0.468 176.914 177.300 0.136 0.000 1.308 20 P CA -0.682 62.481 63.100 0.105 0.000 0.743 20 P CB 0.494 32.255 31.700 0.102 0.000 1.364 21 F N 0.433 120.403 119.950 0.033 0.000 2.571 21 F HA 0.104 4.614 4.527 -0.028 0.000 0.384 21 F C 0.115 175.936 175.800 0.036 0.000 1.058 21 F CA 0.996 59.017 58.000 0.034 0.000 1.200 21 F CB -0.121 38.892 39.000 0.021 0.000 1.077 21 F HN 0.011 nan 8.300 nan 0.000 0.558 22 T N 6.293 120.709 114.554 -0.230 0.000 2.779 22 T HA 0.492 4.826 4.350 -0.028 0.000 0.280 22 T C -0.713 173.912 174.700 -0.125 0.000 0.987 22 T CA -0.586 61.464 62.100 -0.083 0.000 0.966 22 T CB 1.244 70.098 68.868 -0.023 0.000 0.933 22 T HN 0.268 nan 8.240 nan 0.000 0.442 23 V N 5.316 125.243 119.914 0.021 0.000 2.398 23 V HA 0.478 4.581 4.120 -0.028 0.000 0.286 23 V C -0.241 175.896 176.094 0.071 0.000 1.026 23 V CA -0.871 61.460 62.300 0.052 0.000 0.868 23 V CB 1.315 33.199 31.823 0.101 0.000 0.982 23 V HN 0.719 nan 8.190 nan 0.000 0.443 24 L N 5.582 126.863 121.223 0.096 0.000 2.287 24 L HA 0.549 4.872 4.340 -0.028 0.000 0.287 24 L C -0.608 176.345 176.870 0.139 0.000 1.022 24 L CA -0.591 54.337 54.840 0.147 0.000 0.814 24 L CB 1.491 43.689 42.059 0.231 0.000 1.217 24 L HN 0.387 nan 8.230 nan 0.000 0.420 25 I N 3.402 124.059 120.570 0.146 0.000 2.312 25 I HA 0.350 4.503 4.170 -0.028 0.000 0.291 25 I C 0.332 176.566 176.117 0.196 0.000 1.031 25 I CA -0.076 61.307 61.300 0.138 0.000 1.293 25 I CB 0.918 39.009 38.000 0.151 0.000 1.403 25 I HN 0.627 nan 8.210 nan 0.000 0.484 26 E N 3.609 123.936 120.200 0.212 0.000 2.393 26 E HA 0.869 5.202 4.350 -0.028 0.000 0.265 26 E C -0.120 176.702 176.600 0.370 0.000 0.941 26 E CA -0.750 55.851 56.400 0.335 0.000 0.801 26 E CB 2.870 32.777 29.700 0.346 0.000 1.313 26 E HN 0.766 nan 8.360 nan 0.000 0.435 27 G N 0.931 110.006 108.800 0.458 0.000 2.347 27 G HA2 -0.076 3.867 3.960 -0.028 0.000 0.321 27 G HA3 -0.076 3.867 3.960 -0.028 0.000 0.321 27 G C -0.705 174.196 174.900 0.002 0.000 1.412 27 G CA -0.952 44.313 45.100 0.275 0.000 0.990 27 G HN 0.326 nan 8.290 nan 0.000 0.637 28 N N -0.830 117.747 118.700 -0.204 0.000 2.267 28 N HA 0.191 4.914 4.740 -0.028 0.000 0.226 28 N C 1.023 176.610 175.510 0.128 0.000 1.314 28 N CA -0.101 52.874 53.050 -0.124 0.000 0.887 28 N CB 0.143 38.596 38.487 -0.058 0.000 1.120 28 N HN 0.498 nan 8.380 nan 0.000 0.440 29 I N 0.516 121.221 120.570 0.225 0.000 2.668 29 I HA 0.029 4.182 4.170 -0.028 0.000 0.285 29 I C 1.513 177.721 176.117 0.152 0.000 1.168 29 I CA 0.473 61.923 61.300 0.250 0.000 1.424 29 I CB -0.133 38.059 38.000 0.321 0.000 1.377 29 I HN 0.708 nan 8.210 nan 0.000 0.560 30 G N 4.147 113.023 108.800 0.126 0.000 2.225 30 G HA2 -0.280 3.663 3.960 -0.028 0.000 0.264 30 G HA3 -0.280 3.663 3.960 -0.028 0.000 0.264 30 G C 0.710 175.651 174.900 0.069 0.000 1.060 30 G CA 0.451 45.599 45.100 0.081 0.000 0.833 30 G HN 0.836 nan 8.290 nan 0.000 0.498 31 S N -1.147 114.601 115.700 0.078 0.000 2.548 31 S HA 0.455 4.908 4.470 -0.028 0.000 0.215 31 S C 1.846 176.484 174.600 0.062 0.000 0.976 31 S CA 0.997 59.230 58.200 0.054 0.000 0.908 31 S CB 0.584 63.813 63.200 0.048 0.000 0.781 31 S HN 2.322 nan 8.310 nan 0.000 0.519 32 G N 1.653 110.503 108.800 0.084 0.000 2.207 32 G HA2 -0.210 3.733 3.960 -0.028 0.000 0.216 32 G HA3 -0.210 3.733 3.960 -0.028 0.000 0.216 32 G C 0.515 175.500 174.900 0.142 0.000 1.053 32 G CA 0.235 45.397 45.100 0.103 0.000 0.764 32 G HN 0.460 nan 8.290 nan 0.000 0.495 33 K N -0.658 119.823 120.400 0.136 0.000 2.025 33 K HA -0.062 4.241 4.320 -0.028 0.000 0.207 33 K C 2.607 179.318 176.600 0.184 0.000 1.049 33 K CA 1.867 58.252 56.287 0.164 0.000 0.933 33 K CB -0.199 32.395 32.500 0.157 0.000 0.714 33 K HN 0.388 nan 8.250 nan 0.000 0.438 34 T N 0.709 115.337 114.554 0.123 0.000 2.777 34 T HA -0.095 4.238 4.350 -0.028 0.000 0.266 34 T C 1.932 176.673 174.700 0.069 0.000 1.040 34 T CA 1.666 63.817 62.100 0.086 0.000 1.141 34 T CB -0.379 68.512 68.868 0.039 0.000 0.868 34 T HN 0.257 nan 8.240 nan 0.000 0.444 35 T N 1.106 115.697 114.554 0.063 0.000 2.720 35 T HA -0.132 4.201 4.350 -0.028 0.000 0.268 35 T C 1.618 176.299 174.700 -0.033 0.000 1.037 35 T CA 1.226 63.320 62.100 -0.009 0.000 1.144 35 T CB -0.530 68.361 68.868 0.038 0.000 0.864 35 T HN 0.461 nan 8.240 nan 0.000 0.444 36 Y N 1.237 121.577 120.300 0.066 0.000 2.163 36 Y HA 0.022 4.554 4.550 -0.029 0.000 0.288 36 Y C 2.068 178.143 175.900 0.290 0.000 1.136 36 Y CA 1.012 59.249 58.100 0.229 0.000 1.147 36 Y CB -0.374 38.230 38.460 0.240 0.000 0.987 36 Y HN 0.084 nan 8.280 nan 0.000 0.509 37 L N 0.345 121.787 121.223 0.366 0.000 2.275 37 L HA -0.203 4.120 4.340 -0.028 0.000 0.215 37 L C 1.611 178.609 176.870 0.213 0.000 1.119 37 L CA 0.855 55.910 54.840 0.358 0.000 0.790 37 L CB -0.412 41.790 42.059 0.239 0.000 0.919 37 L HN 0.237 nan 8.230 nan 0.000 0.443 38 N N -0.832 117.871 118.700 0.004 0.000 2.520 38 N HA -0.146 4.577 4.740 -0.028 0.000 0.185 38 N C 1.438 176.836 175.510 -0.186 0.000 1.068 38 N CA 0.895 53.878 53.050 -0.112 0.000 0.911 38 N CB -0.191 38.180 38.487 -0.193 0.000 0.961 38 N HN 0.505 nan 8.380 nan 0.000 0.446 39 H N -1.857 117.153 119.070 -0.101 0.000 2.512 39 H HA 0.115 4.654 4.556 -0.027 0.000 0.279 39 H C 0.585 175.703 175.328 -0.350 0.000 0.999 39 H CA 0.533 56.409 56.048 -0.287 0.000 1.283 39 H CB 0.053 29.529 29.762 -0.476 0.000 1.421 39 H HN 0.163 nan 8.280 nan 0.000 0.554 40 F N 0.651 120.617 119.950 0.027 0.000 2.731 40 F HA 0.061 4.570 4.527 -0.029 0.000 0.304 40 F C 1.724 177.489 175.800 -0.058 0.000 1.133 40 F CA 0.146 58.199 58.000 0.089 0.000 1.380 40 F CB 0.270 39.367 39.000 0.163 0.000 1.079 40 F HN 0.171 nan 8.300 nan 0.000 0.550 41 E N 0.955 121.145 120.200 -0.017 0.000 2.268 41 E HA -0.165 4.168 4.350 -0.028 0.000 0.195 41 E C 1.817 178.318 176.600 -0.165 0.000 0.995 41 E CA 0.774 57.139 56.400 -0.059 0.000 0.836 41 E CB 0.036 29.695 29.700 -0.067 0.000 0.763 41 E HN 0.567 nan 8.360 nan 0.000 0.491 42 K N 0.005 120.161 120.400 -0.407 0.000 2.148 42 K HA -0.130 4.173 4.320 -0.028 0.000 0.204 42 K C 0.839 177.218 176.600 -0.368 0.000 1.050 42 K CA 1.005 57.005 56.287 -0.479 0.000 0.942 42 K CB -0.245 31.844 32.500 -0.684 0.000 0.724 42 K HN 0.235 nan 8.250 nan 0.000 0.446 43 Y N 1.391 121.731 120.300 0.067 0.000 2.882 43 Y HA 0.291 4.825 4.550 -0.028 0.000 0.361 43 Y C 1.406 177.346 175.900 0.067 0.000 1.058 43 Y CA -0.743 57.399 58.100 0.070 0.000 1.575 43 Y CB 0.053 38.571 38.460 0.097 0.000 1.383 43 Y HN -0.107 nan 8.280 nan 0.000 0.515 44 K N 1.144 121.607 120.400 0.105 0.000 2.074 44 K HA -0.223 4.080 4.320 -0.028 0.000 0.209 44 K C 1.026 177.675 176.600 0.082 0.000 1.048 44 K CA 2.102 58.437 56.287 0.079 0.000 0.926 44 K CB -0.050 32.471 32.500 0.034 0.000 0.713 44 K HN 0.503 nan 8.250 nan 0.000 0.444 45 N N 0.041 118.790 118.700 0.082 0.000 2.467 45 N HA -0.080 4.643 4.740 -0.028 0.000 0.184 45 N C 0.918 176.474 175.510 0.076 0.000 1.106 45 N CA 0.539 53.629 53.050 0.067 0.000 0.892 45 N CB 0.331 38.851 38.487 0.054 0.000 0.969 45 N HN 0.195 nan 8.380 nan 0.000 0.454 46 D N -0.188 120.278 120.400 0.110 0.000 2.463 46 D HA 0.162 4.785 4.640 -0.028 0.000 0.237 46 D C -0.136 176.217 176.300 0.088 0.000 1.013 46 D CA 0.420 54.478 54.000 0.096 0.000 0.910 46 D CB 0.878 41.744 40.800 0.111 0.000 1.080 46 D HN 0.073 nan 8.370 nan 0.000 0.498 47 I N 1.087 121.728 120.570 0.119 0.000 2.433 47 I HA 0.175 4.328 4.170 -0.028 0.000 0.292 47 I C 0.068 176.229 176.117 0.074 0.000 1.001 47 I CA -0.771 60.584 61.300 0.092 0.000 1.119 47 I CB 2.460 40.526 38.000 0.110 0.000 1.289 47 I HN -0.069 nan 8.210 nan 0.000 0.438 48 C N 8.045 127.376 119.300 0.050 0.000 2.619 48 C HA 0.393 4.836 4.460 -0.028 0.000 0.389 48 C C 0.104 175.111 174.990 0.027 0.000 1.314 48 C CA -0.415 58.626 59.018 0.038 0.000 1.678 48 C CB -1.568 26.192 27.740 0.034 0.000 2.398 48 C HN 0.587 nan 8.230 nan 0.000 0.582 49 L N 7.640 128.880 121.223 0.030 0.000 2.294 49 L HA 0.474 4.797 4.340 -0.028 0.000 0.283 49 L C -0.397 176.479 176.870 0.011 0.000 1.015 49 L CA -0.218 54.636 54.840 0.024 0.000 0.831 49 L CB 0.887 42.976 42.059 0.050 0.000 1.217 49 L HN 0.511 nan 8.230 nan 0.000 0.420 50 L N 3.958 125.180 121.223 -0.001 0.000 2.313 50 L HA 0.459 4.782 4.340 -0.028 0.000 0.273 50 L C 0.413 177.269 176.870 -0.024 0.000 1.028 50 L CA -0.298 54.529 54.840 -0.021 0.000 0.871 50 L CB 1.314 43.350 42.059 -0.037 0.000 1.242 50 L HN 0.601 nan 8.230 nan 0.000 0.434 51 T N -2.511 112.028 114.554 -0.025 0.000 2.952 51 T HA 0.376 4.709 4.350 -0.028 0.000 0.286 51 T C 0.041 174.698 174.700 -0.073 0.000 1.024 51 T CA -0.715 61.372 62.100 -0.023 0.000 1.029 51 T CB 1.565 70.435 68.868 0.003 0.000 1.094 51 T HN 0.435 nan 8.240 nan 0.000 0.515 52 D N 2.384 122.736 120.400 -0.081 0.000 2.886 52 D HA -0.091 4.532 4.640 -0.028 0.000 0.221 52 D C -1.379 174.749 176.300 -0.287 0.000 1.227 52 D CA 0.351 54.259 54.000 -0.153 0.000 0.746 52 D CB -0.189 40.545 40.800 -0.109 0.000 0.935 52 D HN 0.524 nan 8.370 nan 0.000 0.399 53 P HA -0.098 nan 4.420 nan 0.000 0.230 53 P C 1.650 178.125 177.300 -1.374 0.000 1.158 53 P CA 0.110 62.821 63.100 -0.648 0.000 0.769 53 P CB 0.359 31.787 31.700 -0.454 0.000 0.807 54 V N 0.889 120.018 119.914 -1.309 0.000 2.568 54 V HA -0.212 3.891 4.120 -0.028 0.000 0.253 54 V C 2.304 178.102 176.094 -0.493 0.000 1.072 54 V CA 1.994 63.641 62.300 -1.089 0.000 1.084 54 V CB -0.848 30.778 31.823 -0.328 0.000 0.676 54 V HN 0.006 nan 8.190 nan 0.000 0.469 55 E N -0.037 119.939 120.200 -0.373 0.000 2.153 55 E HA -0.172 4.161 4.350 -0.028 0.000 0.194 55 E C 2.240 178.766 176.600 -0.123 0.000 0.988 55 E CA 1.000 57.295 56.400 -0.175 0.000 0.811 55 E CB -0.261 29.358 29.700 -0.136 0.000 0.746 55 E HN 0.616 nan 8.360 nan 0.000 0.466 56 K N -0.121 120.151 120.400 -0.213 0.000 2.057 56 K HA -0.122 4.181 4.320 -0.028 0.000 0.206 56 K C 1.962 178.718 176.600 0.259 0.000 1.050 56 K CA 0.909 57.197 56.287 0.002 0.000 0.935 56 K CB -0.167 32.326 32.500 -0.012 0.000 0.715 56 K HN 0.264 nan 8.250 nan 0.000 0.439 57 W N 1.218 122.645 121.300 0.212 0.000 2.467 57 W HA 0.015 4.652 4.660 -0.038 0.000 0.275 57 W C 1.698 178.309 176.519 0.153 0.000 1.239 57 W CA 0.210 57.707 57.345 0.253 0.000 1.266 57 W CB -0.774 28.875 29.460 0.315 0.000 1.112 57 W HN 0.095 nan 8.180 nan 0.000 0.576 58 R N 0.057 120.711 120.500 0.257 0.000 2.276 58 R HA -0.049 4.274 4.340 -0.028 0.000 0.203 58 R C 0.309 176.644 176.300 0.059 0.000 1.017 58 R CA 0.590 56.770 56.100 0.133 0.000 1.010 58 R CB -0.221 30.127 30.300 0.079 0.000 0.900 58 R HN -0.121 nan 8.270 nan 0.000 0.469 59 N N 0.197 118.933 118.700 0.059 0.000 2.710 59 N HA 0.014 4.737 4.740 -0.028 0.000 0.244 59 N C -1.444 174.072 175.510 0.011 0.000 1.321 59 N CA -0.412 52.648 53.050 0.016 0.000 0.758 59 N CB 1.465 39.958 38.487 0.010 0.000 1.284 59 N HN -0.080 nan 8.380 nan 0.000 0.530 60 V N 1.061 120.946 119.914 -0.049 0.000 2.288 60 V HA 0.513 4.616 4.120 -0.028 0.000 0.266 60 V C 0.251 176.304 176.094 -0.069 0.000 1.048 60 V CA -0.630 61.607 62.300 -0.105 0.000 0.842 60 V CB 0.363 31.963 31.823 -0.372 0.000 1.064 60 V HN 0.583 nan 8.190 nan 0.000 0.472 61 N N 4.098 122.783 118.700 -0.024 0.000 2.716 61 N HA -0.255 4.468 4.740 -0.028 0.000 0.250 61 N C 1.214 176.711 175.510 -0.023 0.000 1.033 61 N CA 1.350 54.391 53.050 -0.016 0.000 0.727 61 N CB -1.308 37.172 38.487 -0.012 0.000 0.950 61 N HN 1.836 nan 8.380 nan 0.000 0.541 62 G N -2.618 106.167 108.800 -0.025 0.000 2.213 62 G HA2 -0.316 3.627 3.960 -0.028 0.000 0.236 62 G HA3 -0.316 3.627 3.960 -0.028 0.000 0.236 62 G C 0.008 174.880 174.900 -0.046 0.000 0.991 62 G CA 0.178 45.260 45.100 -0.029 0.000 0.629 62 G HN 0.435 nan 8.290 nan 0.000 0.517 63 V N 1.768 121.644 119.914 -0.063 0.000 2.432 63 V HA 0.464 4.567 4.120 -0.028 0.000 0.275 63 V C 0.421 176.453 176.094 -0.104 0.000 1.043 63 V CA -0.817 61.424 62.300 -0.099 0.000 0.925 63 V CB 1.633 33.388 31.823 -0.113 0.000 0.985 63 V HN 0.329 nan 8.190 nan 0.000 0.466 64 N N 4.519 123.147 118.700 -0.120 0.000 2.719 64 N HA 0.249 4.972 4.740 -0.028 0.000 0.243 64 N C 0.819 176.239 175.510 -0.150 0.000 1.104 64 N CA -0.017 52.979 53.050 -0.090 0.000 0.981 64 N CB 0.749 39.192 38.487 -0.073 0.000 1.290 64 N HN 0.692 nan 8.380 nan 0.000 0.513 65 L N 2.065 123.243 121.223 -0.075 0.000 2.141 65 L HA -0.160 4.163 4.340 -0.028 0.000 0.209 65 L C 1.998 178.822 176.870 -0.077 0.000 1.094 65 L CA 0.639 55.449 54.840 -0.049 0.000 0.763 65 L CB -0.158 42.003 42.059 0.170 0.000 0.908 65 L HN 0.429 nan 8.230 nan 0.000 0.437 66 L N 0.116 121.348 121.223 0.015 0.000 2.017 66 L HA -0.243 4.080 4.340 -0.028 0.000 0.208 66 L C 2.518 179.281 176.870 -0.179 0.000 1.073 66 L CA 1.817 56.541 54.840 -0.194 0.000 0.745 66 L CB -0.461 41.690 42.059 0.154 0.000 0.894 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 E N -0.610 119.542 120.200 -0.080 0.000 2.077 67 E HA -0.231 4.102 4.350 -0.028 0.000 0.193 67 E C 2.257 178.757 176.600 -0.166 0.000 0.989 67 E CA 1.504 57.865 56.400 -0.064 0.000 0.800 67 E CB -0.183 29.470 29.700 -0.079 0.000 0.746 67 E HN 0.569 nan 8.360 nan 0.000 0.452 68 L N 0.651 121.668 121.223 -0.343 0.000 2.083 68 L HA -0.183 4.140 4.340 -0.028 0.000 0.209 68 L C 2.782 179.451 176.870 -0.335 0.000 1.083 68 L CA 0.794 55.298 54.840 -0.561 0.000 0.752 68 L CB -0.370 40.925 42.059 -1.275 0.000 0.899 68 L HN 0.339 nan 8.230 nan 0.000 0.433 69 M N -0.840 118.568 119.600 -0.320 0.000 2.086 69 M HA -0.253 4.210 4.480 -0.028 0.000 0.261 69 M C 2.283 178.418 176.300 -0.275 0.000 1.067 69 M CA 2.069 57.184 55.300 -0.309 0.000 1.116 69 M CB -0.510 31.601 32.600 -0.816 0.000 1.348 69 M HN 0.183 nan 8.290 nan 0.000 0.407 70 Y N 0.241 120.415 120.300 -0.209 0.000 2.314 70 Y HA -0.145 4.385 4.550 -0.033 0.000 0.293 70 Y C 2.530 178.370 175.900 -0.101 0.000 1.129 70 Y CA 1.039 59.047 58.100 -0.155 0.000 1.201 70 Y CB -0.060 38.310 38.460 -0.150 0.000 0.999 70 Y HN 0.233 nan 8.280 nan 0.000 0.541 71 K N -0.625 119.805 120.400 0.050 0.000 2.062 71 K HA -0.127 4.176 4.320 -0.028 0.000 0.205 71 K C -0.008 176.623 176.600 0.051 0.000 1.051 71 K CA 1.305 57.608 56.287 0.026 0.000 0.941 71 K CB 0.043 32.531 32.500 -0.019 0.000 0.719 71 K HN 0.063 nan 8.250 nan 0.000 0.440 72 D N -0.663 119.787 120.400 0.083 0.000 2.621 72 D HA 0.165 4.788 4.640 -0.028 0.000 0.274 72 D C -2.300 174.102 176.300 0.169 0.000 1.215 72 D CA -2.062 52.030 54.000 0.153 0.000 0.810 72 D CB 1.249 42.210 40.800 0.267 0.000 1.248 72 D HN -0.192 nan 8.370 nan 0.000 0.517 73 P HA -0.117 nan 4.420 nan 0.000 0.216 73 P C 1.320 178.660 177.300 0.067 0.000 1.150 73 P CA 0.918 64.052 63.100 0.056 0.000 0.837 73 P CB 0.384 32.096 31.700 0.020 0.000 0.786 74 K N -0.264 120.168 120.400 0.053 0.000 2.209 74 K HA -0.150 4.153 4.320 -0.028 0.000 0.204 74 K C 2.012 178.607 176.600 -0.008 0.000 1.048 74 K CA 1.105 57.408 56.287 0.027 0.000 0.940 74 K CB -0.125 32.387 32.500 0.021 0.000 0.729 74 K HN 0.213 nan 8.250 nan 0.000 0.451 75 K N -1.079 119.312 120.400 -0.015 0.000 2.313 75 K HA -0.020 4.283 4.320 -0.028 0.000 0.197 75 K C 1.144 177.560 176.600 -0.307 0.000 1.061 75 K CA 0.274 56.451 56.287 -0.182 0.000 0.980 75 K CB 0.290 32.660 32.500 -0.216 0.000 0.888 75 K HN 0.081 nan 8.250 nan 0.000 0.502 76 W N -0.106 121.186 121.300 -0.014 0.000 2.975 76 W HA 0.308 4.967 4.660 -0.002 0.000 0.316 76 W C 1.750 178.275 176.519 0.011 0.000 1.131 76 W CA 0.134 57.471 57.345 -0.012 0.000 1.624 76 W CB 0.542 29.978 29.460 -0.041 0.000 1.038 76 W HN 0.065 nan 8.180 nan 0.000 0.571 77 A N 0.561 123.489 122.820 0.180 0.000 1.940 77 A HA -0.243 4.060 4.320 -0.028 0.000 0.219 77 A C 1.868 179.555 177.584 0.171 0.000 1.176 77 A CA 2.101 54.233 52.037 0.158 0.000 0.631 77 A CB -0.633 18.430 19.000 0.105 0.000 0.814 77 A HN 0.261 nan 8.150 nan 0.000 0.446 78 M N 0.772 120.428 119.600 0.094 0.000 2.066 78 M HA -0.033 4.430 4.480 -0.028 0.000 0.259 78 M C -0.923 175.395 176.300 0.029 0.000 1.074 78 M CA 2.244 57.569 55.300 0.043 0.000 1.114 78 M CB -1.127 31.471 32.600 -0.003 0.000 1.306 78 M HN 0.201 nan 8.290 nan 0.000 0.411 79 P HA -0.171 nan 4.420 nan 0.000 0.218 79 P C 1.745 179.119 177.300 0.123 0.000 1.148 79 P CA 1.465 64.601 63.100 0.061 0.000 0.822 79 P CB -0.610 31.141 31.700 0.085 0.000 0.784 80 F N 1.372 121.354 119.950 0.053 0.000 2.113 80 F HA -0.147 4.367 4.527 -0.020 0.000 0.297 80 F C 2.297 178.013 175.800 -0.140 0.000 1.103 80 F CA 1.596 59.583 58.000 -0.022 0.000 1.248 80 F CB -0.745 38.229 39.000 -0.044 0.000 0.999 80 F HN -0.229 nan 8.300 nan 0.000 0.475 81 Q N -0.027 119.665 119.800 -0.180 0.000 2.119 81 Q HA -0.168 4.156 4.340 -0.028 0.000 0.201 81 Q C 2.569 178.360 176.000 -0.347 0.000 0.972 81 Q CA 1.449 57.059 55.803 -0.321 0.000 0.847 81 Q CB -0.964 27.741 28.738 -0.056 0.000 0.903 81 Q HN 0.474 nan 8.270 nan 0.000 0.433 82 S N -0.226 115.321 115.700 -0.255 0.000 2.370 82 S HA -0.193 4.260 4.470 -0.028 0.000 0.226 82 S C 1.844 176.260 174.600 -0.306 0.000 1.033 82 S CA 1.084 59.098 58.200 -0.309 0.000 1.011 82 S CB -0.249 62.803 63.200 -0.246 0.000 0.852 82 S HN 0.468 nan 8.310 nan 0.000 0.457 83 Y N 1.696 121.769 120.300 -0.379 0.000 2.263 83 Y HA -0.021 4.513 4.550 -0.026 0.000 0.292 83 Y C 2.224 177.851 175.900 -0.455 0.000 1.130 83 Y CA 1.292 59.185 58.100 -0.344 0.000 1.179 83 Y CB -0.555 37.758 38.460 -0.247 0.000 0.998 83 Y HN 0.100 nan 8.280 nan 0.000 0.532 84 V N -0.450 118.987 119.914 -0.795 0.000 2.287 84 V HA -0.383 3.720 4.120 -0.028 0.000 0.248 84 V C 2.280 178.076 176.094 -0.497 0.000 1.053 84 V CA 2.542 64.242 62.300 -1.001 0.000 1.027 84 V CB -1.177 29.811 31.823 -1.391 0.000 0.646 84 V HN 0.458 nan 8.190 nan 0.000 0.447 85 T N 0.447 114.757 114.554 -0.407 0.000 2.665 85 T HA -0.243 4.090 4.350 -0.028 0.000 0.268 85 T C 1.868 176.413 174.700 -0.259 0.000 1.035 85 T CA 2.090 64.037 62.100 -0.256 0.000 1.151 85 T CB -0.404 68.286 68.868 -0.297 0.000 0.862 85 T HN 0.346 nan 8.240 nan 0.000 0.438 86 L N 1.666 122.676 121.223 -0.355 0.000 2.017 86 L HA -0.123 4.200 4.340 -0.028 0.000 0.208 86 L C 2.703 179.402 176.870 -0.284 0.000 1.073 86 L CA 2.470 57.112 54.840 -0.330 0.000 0.745 86 L CB -1.364 40.465 42.059 -0.382 0.000 0.894 86 L HN 0.439 nan 8.230 nan 0.000 0.432 87 T N -3.561 110.778 114.554 -0.358 0.000 2.788 87 T HA -0.187 4.146 4.350 -0.028 0.000 0.268 87 T C 1.898 176.530 174.700 -0.114 0.000 1.044 87 T CA 1.443 63.414 62.100 -0.214 0.000 1.139 87 T CB -0.450 68.369 68.868 -0.081 0.000 0.867 87 T HN 0.211 nan 8.240 nan 0.000 0.454 88 M N 0.656 120.196 119.600 -0.100 0.000 2.117 88 M HA 0.135 4.598 4.480 -0.028 0.000 0.262 88 M C 2.267 178.496 176.300 -0.118 0.000 1.065 88 M CA 0.897 56.111 55.300 -0.142 0.000 1.114 88 M CB -1.543 31.003 32.600 -0.091 0.000 1.361 88 M HN 0.247 nan 8.290 nan 0.000 0.408 89 L N 0.464 121.676 121.223 -0.017 0.000 2.046 89 L HA -0.192 4.131 4.340 -0.028 0.000 0.208 89 L C 2.422 179.324 176.870 0.053 0.000 1.077 89 L CA 1.873 56.750 54.840 0.060 0.000 0.747 89 L CB -1.040 41.018 42.059 -0.001 0.000 0.896 89 L HN 0.419 nan 8.230 nan 0.000 0.432 90 Q N -1.940 117.851 119.800 -0.016 0.000 2.167 90 Q HA -0.148 4.175 4.340 -0.028 0.000 0.202 90 Q C 2.294 178.294 176.000 -0.000 0.000 0.970 90 Q CA 1.585 57.390 55.803 0.002 0.000 0.855 90 Q CB -0.064 28.650 28.738 -0.040 0.000 0.911 90 Q HN 0.413 nan 8.270 nan 0.000 0.438 91 S N -0.608 115.057 115.700 -0.059 0.000 2.377 91 S HA -0.083 4.370 4.470 -0.028 0.000 0.223 91 S C 1.609 176.175 174.600 -0.057 0.000 1.030 91 S CA 0.430 58.578 58.200 -0.088 0.000 0.970 91 S CB -0.091 63.010 63.200 -0.165 0.000 0.830 91 S HN 0.428 nan 8.310 nan 0.000 0.473 92 H N 1.379 120.443 119.070 -0.009 0.000 2.387 92 H HA -0.048 4.491 4.556 -0.027 0.000 0.299 92 H C 2.316 177.647 175.328 0.005 0.000 1.099 92 H CA 1.859 57.899 56.048 -0.013 0.000 1.315 92 H CB -0.525 29.209 29.762 -0.048 0.000 1.380 92 H HN 0.541 nan 8.280 nan 0.000 0.513 93 T N -2.273 112.370 114.554 0.148 0.000 3.069 93 T HA 0.495 4.828 4.350 -0.028 0.000 0.252 93 T C 0.907 175.639 174.700 0.053 0.000 1.053 93 T CA 0.142 62.297 62.100 0.093 0.000 0.964 93 T CB 0.009 68.984 68.868 0.178 0.000 1.005 93 T HN 0.338 nan 8.240 nan 0.000 0.532 94 A N 3.233 126.086 122.820 0.054 0.000 2.540 94 A HA 0.491 4.794 4.320 -0.028 0.000 0.239 94 A C -2.330 175.267 177.584 0.022 0.000 1.061 94 A CA -1.023 51.036 52.037 0.037 0.000 0.758 94 A CB -0.305 18.709 19.000 0.022 0.000 0.991 94 A HN 0.311 nan 8.150 nan 0.000 0.502 95 P HA 0.391 nan 4.420 nan 0.000 0.275 95 P C -0.266 177.042 177.300 0.014 0.000 1.227 95 P CA 0.124 63.228 63.100 0.008 0.000 0.781 95 P CB 1.200 32.907 31.700 0.010 0.000 0.906 96 T N 1.598 116.161 114.554 0.014 0.000 2.982 96 T HA 0.278 4.612 4.350 -0.028 0.000 0.321 96 T C 0.199 174.911 174.700 0.020 0.000 1.229 96 T CA -0.609 61.503 62.100 0.020 0.000 1.044 96 T CB 0.521 69.405 68.868 0.027 0.000 1.184 96 T HN 0.136 nan 8.240 nan 0.000 0.477 97 N N 2.219 120.931 118.700 0.021 0.000 2.280 97 N HA 0.172 4.895 4.740 -0.028 0.000 0.192 97 N C -0.121 175.404 175.510 0.026 0.000 1.109 97 N CA 0.120 53.182 53.050 0.020 0.000 0.855 97 N CB 0.455 38.953 38.487 0.018 0.000 0.974 97 N HN 0.495 nan 8.380 nan 0.000 0.482 98 K N 0.438 120.857 120.400 0.032 0.000 2.118 98 K HA 0.221 4.524 4.320 -0.028 0.000 0.264 98 K C 0.894 177.520 176.600 0.043 0.000 1.000 98 K CA -0.212 56.098 56.287 0.038 0.000 0.929 98 K CB 1.322 33.848 32.500 0.043 0.000 1.021 98 K HN -0.195 nan 8.250 nan 0.000 0.463 99 K N 0.719 121.144 120.400 0.042 0.000 2.459 99 K HA 0.069 4.372 4.320 -0.028 0.000 0.193 99 K C -0.304 176.340 176.600 0.074 0.000 1.030 99 K CA 0.291 56.607 56.287 0.048 0.000 1.026 99 K CB 0.144 32.660 32.500 0.027 0.000 0.809 99 K HN 0.217 nan 8.250 nan 0.000 0.504 100 L N 0.182 121.448 121.223 0.072 0.000 2.445 100 L HA 0.362 4.685 4.340 -0.028 0.000 0.262 100 L C -1.775 175.139 176.870 0.074 0.000 0.974 100 L CA -0.544 54.354 54.840 0.096 0.000 0.822 100 L CB 1.939 44.037 42.059 0.064 0.000 1.339 100 L HN -0.265 nan 8.230 nan 0.000 0.409 101 K N 5.167 125.616 120.400 0.083 0.000 2.463 101 K HA 0.635 4.938 4.320 -0.028 0.000 0.255 101 K C -1.686 174.931 176.600 0.029 0.000 0.942 101 K CA -0.495 55.821 56.287 0.048 0.000 0.814 101 K CB 1.234 33.766 32.500 0.054 0.000 1.122 101 K HN 0.639 nan 8.250 nan 0.000 0.425 102 I N 4.568 125.129 120.570 -0.014 0.000 2.378 102 I HA 0.382 4.535 4.170 -0.028 0.000 0.291 102 I C -0.284 175.833 176.117 -0.001 0.000 0.992 102 I CA -0.685 60.592 61.300 -0.037 0.000 1.154 102 I CB 1.814 39.705 38.000 -0.182 0.000 1.315 102 I HN 0.463 nan 8.210 nan 0.000 0.448 103 M N 5.095 124.713 119.600 0.030 0.000 2.321 103 M HA 0.302 4.765 4.480 -0.028 0.000 0.315 103 M C -0.382 175.957 176.300 0.064 0.000 1.052 103 M CA -0.560 54.756 55.300 0.027 0.000 0.936 103 M CB 2.236 34.842 32.600 0.011 0.000 1.639 103 M HN 0.531 nan 8.290 nan 0.000 0.433 104 E N 4.804 125.036 120.200 0.054 0.000 2.257 104 E HA 0.222 4.555 4.350 -0.028 0.000 0.278 104 E C -0.509 176.149 176.600 0.096 0.000 1.049 104 E CA -0.132 56.321 56.400 0.088 0.000 0.876 104 E CB 0.564 30.302 29.700 0.062 0.000 1.035 104 E HN 0.483 nan 8.360 nan 0.000 0.419 105 R N 1.219 121.822 120.500 0.173 0.000 3.853 105 R HA -0.164 4.160 4.340 -0.028 0.000 0.500 105 R C -1.038 175.369 176.300 0.177 0.000 0.241 105 R CA 0.994 57.227 56.100 0.222 0.000 1.562 105 R CB -1.794 28.647 30.300 0.234 0.000 1.072 105 R HN 0.935 nan 8.270 nan 0.000 0.532 106 S N -1.631 114.191 115.700 0.204 0.000 2.643 106 S HA 0.471 4.924 4.470 -0.028 0.000 0.270 106 S C 0.788 175.431 174.600 0.071 0.000 1.166 106 S CA -0.389 57.930 58.200 0.198 0.000 0.815 106 S CB 1.442 64.911 63.200 0.449 0.000 1.139 106 S HN 0.733 nan 8.310 nan 0.000 0.472 107 I N 0.251 120.821 120.570 0.000 0.000 2.454 107 I HA -0.076 4.077 4.170 -0.028 0.000 0.254 107 I C 1.447 177.260 176.117 -0.507 0.000 1.156 107 I CA 1.450 62.580 61.300 -0.283 0.000 1.433 107 I CB -0.227 37.550 38.000 -0.371 0.000 1.082 107 I HN 0.694 nan 8.210 nan 0.000 0.432 108 F N 0.597 120.433 119.950 -0.189 0.000 2.163 108 F HA -0.194 4.317 4.527 -0.028 0.000 0.297 108 F C 2.886 178.211 175.800 -0.790 0.000 1.094 108 F CA 1.224 58.946 58.000 -0.464 0.000 1.290 108 F CB -0.817 38.127 39.000 -0.092 0.000 1.017 108 F HN 0.168 nan 8.300 nan 0.000 0.483 109 S N 0.504 115.980 115.700 -0.373 0.000 2.387 109 S HA -0.069 4.384 4.470 -0.028 0.000 0.226 109 S C 2.192 176.744 174.600 -0.081 0.000 1.026 109 S CA 0.586 58.571 58.200 -0.359 0.000 0.972 109 S CB -0.876 62.420 63.200 0.159 0.000 0.814 109 S HN 0.258 nan 8.310 nan 0.000 0.477 110 A N 2.624 125.403 122.820 -0.068 0.000 1.883 110 A HA -0.093 4.210 4.320 -0.028 0.000 0.217 110 A C 2.337 179.854 177.584 -0.110 0.000 1.186 110 A CA 1.646 53.664 52.037 -0.031 0.000 0.624 110 A CB -0.749 18.177 19.000 -0.124 0.000 0.822 110 A HN 0.597 nan 8.150 nan 0.000 0.444 111 R N -1.705 118.510 120.500 -0.475 0.000 2.056 111 R HA -0.098 4.225 4.340 -0.028 0.000 0.227 111 R C 2.008 178.027 176.300 -0.469 0.000 1.149 111 R CA 1.783 57.431 56.100 -0.754 0.000 0.937 111 R CB -0.484 28.828 30.300 -1.646 0.000 0.835 111 R HN 0.601 nan 8.270 nan 0.000 0.430 112 Y N -0.681 119.353 120.300 -0.443 0.000 2.457 112 Y HA -0.140 4.393 4.550 -0.028 0.000 0.292 112 Y C 2.321 178.023 175.900 -0.331 0.000 1.125 112 Y CA 0.276 58.122 58.100 -0.422 0.000 1.254 112 Y CB 0.256 38.290 38.460 -0.710 0.000 1.012 112 Y HN 0.233 nan 8.280 nan 0.000 0.555 113 C N -1.982 117.187 119.300 -0.218 0.000 2.426 113 C HA 0.097 4.540 4.460 -0.028 0.000 0.318 113 C C 2.240 177.083 174.990 -0.245 0.000 1.451 113 C CA -0.101 58.746 59.018 -0.286 0.000 2.090 113 C CB -1.004 26.428 27.740 -0.513 0.000 2.151 113 C HN 0.378 nan 8.230 nan 0.000 0.608 114 F N 1.069 121.001 119.950 -0.029 0.000 2.179 114 F HA -0.013 4.497 4.527 -0.028 0.000 0.292 114 F C 2.414 178.263 175.800 0.081 0.000 1.089 114 F CA 1.184 59.216 58.000 0.053 0.000 1.295 114 F CB -0.890 38.156 39.000 0.077 0.000 1.041 114 F HN -0.090 nan 8.300 nan 0.000 0.487 115 V N 0.175 120.235 119.914 0.243 0.000 2.343 115 V HA -0.285 3.818 4.120 -0.028 0.000 0.247 115 V C 2.358 178.584 176.094 0.221 0.000 1.051 115 V CA 2.209 64.650 62.300 0.235 0.000 1.036 115 V CB -0.524 31.447 31.823 0.247 0.000 0.654 115 V HN 0.267 nan 8.190 nan 0.000 0.451 116 E N 1.035 121.327 120.200 0.154 0.000 2.077 116 E HA -0.251 4.082 4.350 -0.028 0.000 0.193 116 E C 1.949 178.566 176.600 0.028 0.000 0.989 116 E CA 1.980 58.434 56.400 0.090 0.000 0.800 116 E CB -0.472 29.269 29.700 0.068 0.000 0.746 116 E HN 0.590 nan 8.360 nan 0.000 0.452 117 N N -0.738 117.983 118.700 0.036 0.000 2.270 117 N HA -0.044 4.679 4.740 -0.028 0.000 0.181 117 N C 1.606 177.185 175.510 0.115 0.000 1.016 117 N CA 1.239 54.316 53.050 0.044 0.000 0.870 117 N CB -0.069 38.409 38.487 -0.016 0.000 0.979 117 N HN 0.237 nan 8.380 nan 0.000 0.431 118 M N -0.476 119.219 119.600 0.159 0.000 2.319 118 M HA -0.032 4.432 4.480 -0.028 0.000 0.265 118 M C 2.142 178.499 176.300 0.095 0.000 1.068 118 M CA 0.766 56.166 55.300 0.166 0.000 1.118 118 M CB 0.007 32.727 32.600 0.200 0.000 1.395 118 M HN 0.136 nan 8.290 nan 0.000 0.435 119 R N 0.535 121.061 120.500 0.043 0.000 2.066 119 R HA -0.098 4.225 4.340 -0.028 0.000 0.232 119 R C 2.113 178.370 176.300 -0.071 0.000 1.131 119 R CA 1.447 57.501 56.100 -0.078 0.000 0.955 119 R CB -0.032 30.050 30.300 -0.364 0.000 0.851 119 R HN 0.273 nan 8.270 nan 0.000 0.432 120 R N 0.588 121.060 120.500 -0.046 0.000 2.081 120 R HA -0.109 4.214 4.340 -0.028 0.000 0.235 120 R C 1.919 178.229 176.300 0.017 0.000 1.131 120 R CA 1.943 58.029 56.100 -0.022 0.000 0.960 120 R CB -0.401 29.895 30.300 -0.006 0.000 0.856 120 R HN 0.606 nan 8.270 nan 0.000 0.436 121 N N -0.824 117.909 118.700 0.055 0.000 2.398 121 N HA -0.006 4.717 4.740 -0.028 0.000 0.188 121 N C 0.748 176.291 175.510 0.054 0.000 1.122 121 N CA 0.580 53.673 53.050 0.072 0.000 0.866 121 N CB 0.759 39.320 38.487 0.123 0.000 0.970 121 N HN 0.236 nan 8.380 nan 0.000 0.462 122 G N 0.203 109.027 108.800 0.040 0.000 2.157 122 G HA2 -0.312 3.631 3.960 -0.028 0.000 0.248 122 G HA3 -0.312 3.631 3.960 -0.028 0.000 0.248 122 G C 0.835 175.761 174.900 0.042 0.000 0.979 122 G CA 0.392 45.511 45.100 0.032 0.000 0.650 122 G HN 0.379 nan 8.290 nan 0.000 0.529 123 S N -0.614 115.121 115.700 0.059 0.000 2.368 123 S HA 0.154 4.607 4.470 -0.028 0.000 0.224 123 S C 1.144 175.783 174.600 0.065 0.000 1.029 123 S CA 0.770 59.007 58.200 0.062 0.000 0.988 123 S CB -0.016 63.231 63.200 0.078 0.000 0.838 123 S HN 0.493 nan 8.310 nan 0.000 0.462 124 L N 2.552 123.822 121.223 0.078 0.000 2.272 124 L HA 0.322 4.645 4.340 -0.028 0.000 0.289 124 L C 0.155 177.070 176.870 0.074 0.000 1.032 124 L CA -0.626 54.268 54.840 0.090 0.000 0.810 124 L CB 0.996 43.141 42.059 0.144 0.000 1.205 124 L HN 0.098 nan 8.230 nan 0.000 0.422 125 E N 2.285 122.522 120.200 0.062 0.000 2.409 125 E HA -0.055 4.278 4.350 -0.028 0.000 0.257 125 E C 0.521 177.175 176.600 0.090 0.000 1.150 125 E CA -0.125 56.307 56.400 0.054 0.000 0.942 125 E CB 0.903 30.623 29.700 0.035 0.000 0.979 125 E HN 0.566 nan 8.360 nan 0.000 0.447 126 Q N 1.486 121.334 119.800 0.080 0.000 2.077 126 Q HA -0.193 4.130 4.340 -0.028 0.000 0.206 126 Q C 1.855 177.945 176.000 0.151 0.000 0.989 126 Q CA 2.114 57.993 55.803 0.125 0.000 0.853 126 Q CB -0.438 28.351 28.738 0.084 0.000 0.907 126 Q HN 0.782 nan 8.270 nan 0.000 0.418 127 G N 0.378 109.230 108.800 0.087 0.000 2.442 127 G HA2 -0.257 3.686 3.960 -0.028 0.000 0.219 127 G HA3 -0.257 3.686 3.960 -0.028 0.000 0.219 127 G C 1.325 176.261 174.900 0.060 0.000 1.141 127 G CA 1.016 46.151 45.100 0.059 0.000 0.763 127 G HN 0.308 nan 8.290 nan 0.000 0.554 128 M N -1.068 118.578 119.600 0.077 0.000 2.156 128 M HA 0.067 4.530 4.480 -0.028 0.000 0.264 128 M C 2.354 178.717 176.300 0.106 0.000 1.067 128 M CA 1.093 56.436 55.300 0.071 0.000 1.131 128 M CB -0.372 32.267 32.600 0.066 0.000 1.368 128 M HN 0.298 nan 8.290 nan 0.000 0.416 129 Y N 1.544 121.867 120.300 0.039 0.000 2.181 129 Y HA -0.225 4.308 4.550 -0.029 0.000 0.288 129 Y C 2.000 177.937 175.900 0.062 0.000 1.146 129 Y CA 1.741 59.876 58.100 0.057 0.000 1.164 129 Y CB -0.554 37.940 38.460 0.057 0.000 0.982 129 Y HN 0.266 nan 8.280 nan 0.000 0.515 130 N N -0.799 117.875 118.700 -0.043 0.000 2.142 130 N HA -0.166 4.557 4.740 -0.028 0.000 0.186 130 N C 1.640 177.082 175.510 -0.114 0.000 1.023 130 N CA 1.844 54.817 53.050 -0.127 0.000 0.852 130 N CB -0.243 38.251 38.487 0.012 0.000 0.998 130 N HN 0.389 nan 8.380 nan 0.000 0.424 131 T N 2.250 116.776 114.554 -0.046 0.000 2.684 131 T HA -0.095 4.239 4.350 -0.028 0.000 0.267 131 T C 2.168 176.882 174.700 0.023 0.000 1.036 131 T CA 0.870 62.966 62.100 -0.007 0.000 1.148 131 T CB -0.302 68.587 68.868 0.034 0.000 0.863 131 T HN 0.139 nan 8.240 nan 0.000 0.436 132 L N 0.649 121.845 121.223 -0.044 0.000 2.046 132 L HA -0.085 4.239 4.340 -0.028 0.000 0.208 132 L C 2.956 179.715 176.870 -0.185 0.000 1.077 132 L CA 1.171 55.922 54.840 -0.148 0.000 0.747 132 L CB -0.451 41.533 42.059 -0.125 0.000 0.896 132 L HN 0.151 nan 8.230 nan 0.000 0.432 133 E N -0.058 120.048 120.200 -0.158 0.000 2.110 133 E HA -0.190 4.143 4.350 -0.028 0.000 0.193 133 E C 2.142 178.740 176.600 -0.004 0.000 0.988 133 E CA 0.936 57.294 56.400 -0.070 0.000 0.804 133 E CB -0.034 29.457 29.700 -0.349 0.000 0.745 133 E HN 0.424 nan 8.360 nan 0.000 0.458 134 E N -0.476 119.685 120.200 -0.064 0.000 2.150 134 E HA -0.159 4.174 4.350 -0.028 0.000 0.193 134 E C 1.924 178.482 176.600 -0.069 0.000 0.985 134 E CA 0.450 56.804 56.400 -0.076 0.000 0.814 134 E CB -0.406 29.205 29.700 -0.148 0.000 0.752 134 E HN 0.396 nan 8.360 nan 0.000 0.466 135 W N 0.336 121.552 121.300 -0.141 0.000 2.379 135 W HA -0.168 4.477 4.660 -0.025 0.000 0.307 135 W C 2.130 178.597 176.519 -0.086 0.000 1.200 135 W CA 1.001 58.258 57.345 -0.147 0.000 1.297 135 W CB -0.566 28.706 29.460 -0.313 0.000 1.140 135 W HN 0.151 nan 8.180 nan 0.000 0.507 136 Y N 0.247 120.658 120.300 0.185 0.000 2.165 136 Y HA -0.286 4.246 4.550 -0.029 0.000 0.286 136 Y C 2.303 178.231 175.900 0.047 0.000 1.155 136 Y CA 1.443 59.573 58.100 0.049 0.000 1.164 136 Y CB -0.464 37.954 38.460 -0.071 0.000 0.978 136 Y HN -0.135 nan 8.280 nan 0.000 0.513 137 K N -0.597 119.924 120.400 0.202 0.000 2.057 137 K HA -0.186 4.118 4.320 -0.028 0.000 0.206 137 K C 1.823 178.498 176.600 0.126 0.000 1.050 137 K CA 1.619 57.984 56.287 0.130 0.000 0.935 137 K CB -0.378 32.175 32.500 0.088 0.000 0.715 137 K HN 0.214 nan 8.250 nan 0.000 0.439 138 F N 1.442 121.384 119.950 -0.012 0.000 2.186 138 F HA -0.065 4.445 4.527 -0.029 0.000 0.299 138 F C 1.712 177.532 175.800 0.034 0.000 1.090 138 F CA 1.033 59.008 58.000 -0.042 0.000 1.307 138 F CB -0.057 38.834 39.000 -0.182 0.000 1.019 138 F HN -0.119 nan 8.300 nan 0.000 0.489 139 I N 0.421 121.025 120.570 0.056 0.000 2.286 139 I HA -0.290 3.864 4.170 -0.028 0.000 0.248 139 I C 2.386 178.455 176.117 -0.080 0.000 1.115 139 I CA 1.776 63.069 61.300 -0.013 0.000 1.392 139 I CB -0.528 37.555 38.000 0.138 0.000 1.065 139 I HN 0.190 nan 8.210 nan 0.000 0.418 140 E N 0.818 121.007 120.200 -0.019 0.000 2.204 140 E HA -0.235 4.098 4.350 -0.028 0.000 0.195 140 E C 1.782 178.353 176.600 -0.048 0.000 0.990 140 E CA 1.202 57.598 56.400 -0.007 0.000 0.821 140 E CB 0.154 29.883 29.700 0.048 0.000 0.750 140 E HN 0.537 nan 8.360 nan 0.000 0.477 141 E N -0.964 119.160 120.200 -0.126 0.000 2.364 141 E HA -0.018 4.315 4.350 -0.028 0.000 0.196 141 E C 1.847 178.325 176.600 -0.202 0.000 0.990 141 E CA 0.753 57.071 56.400 -0.137 0.000 0.886 141 E CB 0.550 30.181 29.700 -0.114 0.000 0.866 141 E HN 0.222 nan 8.360 nan 0.000 0.493 142 S N 0.042 115.534 115.700 -0.345 0.000 2.499 142 S HA 0.164 4.617 4.470 -0.028 0.000 0.225 142 S C 0.761 175.306 174.600 -0.092 0.000 1.050 142 S CA -0.168 57.837 58.200 -0.324 0.000 0.928 142 S CB 0.288 63.065 63.200 -0.705 0.000 0.803 142 S HN -0.036 nan 8.310 nan 0.000 0.506 143 I N 2.186 122.724 120.570 -0.052 0.000 2.436 143 I HA 0.356 4.509 4.170 -0.028 0.000 0.289 143 I C -0.573 175.584 176.117 0.066 0.000 1.010 143 I CA -0.807 60.539 61.300 0.077 0.000 1.098 143 I CB 1.737 39.792 38.000 0.091 0.000 1.266 143 I HN 0.222 nan 8.210 nan 0.000 0.434 144 H N 6.182 125.259 119.070 0.011 0.000 2.819 144 H HA 0.416 4.955 4.556 -0.028 0.000 0.303 144 H C -1.125 174.180 175.328 -0.038 0.000 1.058 144 H CA -0.027 56.009 56.048 -0.019 0.000 1.471 144 H CB 0.739 30.481 29.762 -0.033 0.000 1.480 144 H HN 0.275 nan 8.280 nan 0.000 0.517 145 V N 6.435 126.018 119.914 -0.552 0.000 2.293 145 V HA 0.106 4.209 4.120 -0.028 0.000 0.275 145 V C -0.024 175.729 176.094 -0.570 0.000 1.021 145 V CA -0.853 61.134 62.300 -0.522 0.000 0.815 145 V CB 0.825 32.343 31.823 -0.507 0.000 1.025 145 V HN 0.766 nan 8.190 nan 0.000 0.448 146 Q N 3.528 123.070 119.800 -0.430 0.000 2.286 146 Q HA 0.585 4.908 4.340 -0.028 0.000 0.267 146 Q C -0.174 175.781 176.000 -0.076 0.000 1.028 146 Q CA 0.324 56.010 55.803 -0.195 0.000 0.901 146 Q CB 1.152 29.900 28.738 0.017 0.000 1.183 146 Q HN 0.943 nan 8.270 nan 0.000 0.392 147 A N 4.713 127.483 122.820 -0.084 0.000 2.530 147 A HA 0.352 4.655 4.320 -0.028 0.000 0.279 147 A C -0.727 176.758 177.584 -0.165 0.000 1.109 147 A CA -0.656 51.345 52.037 -0.061 0.000 0.763 147 A CB 0.892 19.909 19.000 0.028 0.000 1.257 147 A HN 0.864 nan 8.150 nan 0.000 0.424 148 D N 0.908 121.128 120.400 -0.301 0.000 2.525 148 D HA 0.180 4.803 4.640 -0.028 0.000 0.248 148 D C -0.131 176.009 176.300 -0.267 0.000 1.000 148 D CA 0.795 54.528 54.000 -0.444 0.000 0.923 148 D CB 0.648 40.731 40.800 -1.195 0.000 1.101 148 D HN 0.429 nan 8.370 nan 0.000 0.493 149 L N 0.831 121.932 121.223 -0.203 0.000 2.455 149 L HA 0.448 4.772 4.340 -0.028 0.000 0.264 149 L C -1.769 175.099 176.870 -0.004 0.000 0.968 149 L CA -0.521 54.303 54.840 -0.028 0.000 0.827 149 L CB 2.527 44.663 42.059 0.128 0.000 1.317 149 L HN -0.219 nan 8.230 nan 0.000 0.407 150 I N 5.642 126.202 120.570 -0.016 0.000 2.389 150 I HA 0.413 4.566 4.170 -0.028 0.000 0.288 150 I C -0.589 175.530 176.117 0.003 0.000 0.999 150 I CA -0.281 61.013 61.300 -0.010 0.000 1.129 150 I CB 1.635 39.577 38.000 -0.096 0.000 1.288 150 I HN 0.461 nan 8.210 nan 0.000 0.444 151 I N 6.833 127.423 120.570 0.034 0.000 2.301 151 I HA 0.088 4.241 4.170 -0.028 0.000 0.292 151 I C -0.736 175.408 176.117 0.045 0.000 1.046 151 I CA -0.495 60.811 61.300 0.010 0.000 1.282 151 I CB 0.390 38.363 38.000 -0.046 0.000 1.409 151 I HN 0.456 nan 8.210 nan 0.000 0.484 152 Y N 8.219 128.456 120.300 -0.105 0.000 2.518 152 Y HA 0.390 4.922 4.550 -0.029 0.000 0.344 152 Y C -0.359 175.494 175.900 -0.079 0.000 0.982 152 Y CA -1.402 56.646 58.100 -0.086 0.000 1.234 152 Y CB 0.396 38.785 38.460 -0.118 0.000 1.114 152 Y HN 0.381 nan 8.280 nan 0.000 0.515 153 L N 7.649 128.821 121.223 -0.085 0.000 2.536 153 L HA 0.258 4.581 4.340 -0.028 0.000 0.282 153 L C 0.727 177.357 176.870 -0.400 0.000 1.174 153 L CA 0.171 54.878 54.840 -0.221 0.000 0.989 153 L CB -0.122 41.873 42.059 -0.107 0.000 1.311 153 L HN 0.462 nan 8.230 nan 0.000 0.455 154 R N 2.553 122.672 120.500 -0.634 0.000 2.267 154 R HA 0.306 4.629 4.340 -0.028 0.000 0.319 154 R C -0.133 176.015 176.300 -0.254 0.000 1.067 154 R CA -0.027 55.676 56.100 -0.662 0.000 0.936 154 R CB 0.745 30.654 30.300 -0.651 0.000 1.006 154 R HN 0.643 nan 8.270 nan 0.000 0.452 155 T N -0.168 114.301 114.554 -0.142 0.000 2.901 155 T HA 0.396 4.729 4.350 -0.028 0.000 0.293 155 T C -0.227 174.370 174.700 -0.172 0.000 1.084 155 T CA -0.990 61.048 62.100 -0.103 0.000 1.008 155 T CB 1.675 70.505 68.868 -0.062 0.000 1.170 155 T HN 0.484 nan 8.240 nan 0.000 0.509 156 S N 0.548 116.142 115.700 -0.177 0.000 2.562 156 S HA 0.409 4.862 4.470 -0.028 0.000 0.275 156 S C -1.996 172.480 174.600 -0.208 0.000 1.281 156 S CA -1.258 56.781 58.200 -0.269 0.000 1.045 156 S CB 0.824 63.936 63.200 -0.147 0.000 0.962 156 S HN 0.506 nan 8.310 nan 0.000 0.503 157 P HA -0.127 nan 4.420 nan 0.000 0.218 157 P C 0.854 178.159 177.300 0.009 0.000 1.146 157 P CA 1.234 64.284 63.100 -0.083 0.000 0.813 157 P CB 0.043 31.705 31.700 -0.063 0.000 0.778 158 E N -0.965 119.223 120.200 -0.020 0.000 2.072 158 E HA -0.098 4.235 4.350 -0.028 0.000 0.191 158 E C 1.989 178.630 176.600 0.068 0.000 0.985 158 E CA 0.909 57.319 56.400 0.017 0.000 0.801 158 E CB -1.032 28.657 29.700 -0.018 0.000 0.750 158 E HN 0.038 nan 8.360 nan 0.000 0.452 159 V N 0.957 120.888 119.914 0.028 0.000 2.453 159 V HA -0.197 3.906 4.120 -0.028 0.000 0.247 159 V C 2.198 178.325 176.094 0.055 0.000 1.048 159 V CA 1.591 63.912 62.300 0.035 0.000 1.049 159 V CB -0.748 31.077 31.823 0.003 0.000 0.672 159 V HN 0.336 nan 8.190 nan 0.000 0.457 160 A N -0.750 122.101 122.820 0.052 0.000 1.908 160 A HA -0.294 4.009 4.320 -0.028 0.000 0.218 160 A C 2.163 179.809 177.584 0.104 0.000 1.181 160 A CA 2.169 54.247 52.037 0.068 0.000 0.627 160 A CB -0.817 18.221 19.000 0.062 0.000 0.818 160 A HN 0.627 nan 8.150 nan 0.000 0.445 161 Y N 0.633 120.946 120.300 0.022 0.000 2.224 161 Y HA -0.200 4.336 4.550 -0.023 0.000 0.289 161 Y C 2.308 178.221 175.900 0.023 0.000 1.146 161 Y CA 2.185 60.303 58.100 0.030 0.000 1.182 161 Y CB -0.193 38.282 38.460 0.025 0.000 0.983 161 Y HN 0.489 nan 8.280 nan 0.000 0.524 162 E N -0.322 119.974 120.200 0.160 0.000 2.058 162 E HA -0.251 4.082 4.350 -0.028 0.000 0.194 162 E C 2.269 178.868 176.600 -0.002 0.000 0.997 162 E CA 1.546 57.997 56.400 0.084 0.000 0.801 162 E CB -0.133 29.615 29.700 0.081 0.000 0.746 162 E HN 0.475 nan 8.360 nan 0.000 0.450 163 R N 0.211 120.712 120.500 0.002 0.000 2.092 163 R HA -0.072 4.252 4.340 -0.028 0.000 0.231 163 R C 2.417 178.693 176.300 -0.039 0.000 1.119 163 R CA 0.950 57.046 56.100 -0.006 0.000 0.970 163 R CB -0.341 29.970 30.300 0.018 0.000 0.864 163 R HN 0.233 nan 8.270 nan 0.000 0.440 164 I N 0.470 120.992 120.570 -0.081 0.000 2.286 164 I HA -0.256 3.897 4.170 -0.028 0.000 0.248 164 I C 2.823 178.838 176.117 -0.169 0.000 1.115 164 I CA 1.145 62.373 61.300 -0.121 0.000 1.392 164 I CB -0.243 37.658 38.000 -0.164 0.000 1.065 164 I HN 0.119 nan 8.210 nan 0.000 0.418 165 R N 0.616 120.979 120.500 -0.227 0.000 2.092 165 R HA -0.153 4.170 4.340 -0.028 0.000 0.231 165 R C 2.239 178.487 176.300 -0.087 0.000 1.119 165 R CA 1.346 57.337 56.100 -0.182 0.000 0.970 165 R CB -0.033 30.164 30.300 -0.173 0.000 0.864 165 R HN 0.464 nan 8.270 nan 0.000 0.440 166 Q N -0.450 119.314 119.800 -0.059 0.000 2.123 166 Q HA -0.154 4.169 4.340 -0.028 0.000 0.199 166 Q C 2.150 178.133 176.000 -0.029 0.000 0.966 166 Q CA 1.115 56.900 55.803 -0.031 0.000 0.845 166 Q CB -0.071 28.658 28.738 -0.015 0.000 0.907 166 Q HN 0.264 nan 8.270 nan 0.000 0.439 167 R N 0.593 121.074 120.500 -0.033 0.000 2.075 167 R HA -0.062 4.261 4.340 -0.028 0.000 0.232 167 R C 0.642 176.922 176.300 -0.032 0.000 1.126 167 R CA 1.074 57.159 56.100 -0.025 0.000 0.963 167 R CB -0.116 30.174 30.300 -0.017 0.000 0.858 167 R HN 0.169 nan 8.270 nan 0.000 0.435 168 A N 0.993 123.784 122.820 -0.049 0.000 2.800 168 A HA -0.205 4.098 4.320 -0.028 0.000 0.292 168 A C -0.483 177.074 177.584 -0.044 0.000 1.474 168 A CA 0.912 52.917 52.037 -0.053 0.000 0.744 168 A CB -1.856 17.119 19.000 -0.042 0.000 1.044 168 A HN 0.504 nan 8.150 nan 0.000 0.489 169 R N 0.532 121.006 120.500 -0.043 0.000 2.421 169 R HA 0.222 4.545 4.340 -0.028 0.000 0.305 169 R C 1.845 178.114 176.300 -0.052 0.000 1.039 169 R CA 0.458 56.539 56.100 -0.031 0.000 1.003 169 R CB 0.411 30.706 30.300 -0.009 0.000 0.959 169 R HN 0.947 nan 8.270 nan 0.000 0.427 170 S N 2.502 118.178 115.700 -0.041 0.000 2.419 170 S HA -0.206 4.247 4.470 -0.028 0.000 0.235 170 S C 1.148 175.707 174.600 -0.069 0.000 1.019 170 S CA 1.258 59.428 58.200 -0.050 0.000 0.982 170 S CB -0.030 63.149 63.200 -0.036 0.000 0.789 170 S HN 0.628 nan 8.310 nan 0.000 0.490 171 E N 1.594 121.762 120.200 -0.053 0.000 2.152 171 E HA -0.019 4.314 4.350 -0.028 0.000 0.192 171 E C 1.704 178.142 176.600 -0.271 0.000 0.983 171 E CA 1.167 57.534 56.400 -0.055 0.000 0.818 171 E CB -0.182 29.565 29.700 0.079 0.000 0.758 171 E HN 0.726 nan 8.360 nan 0.000 0.467 172 E N 0.094 120.140 120.200 -0.257 0.000 2.444 172 E HA 0.025 4.359 4.350 -0.028 0.000 0.191 172 E C 1.119 177.544 176.600 -0.292 0.000 1.041 172 E CA 0.258 56.425 56.400 -0.388 0.000 0.883 172 E CB 0.335 29.925 29.700 -0.183 0.000 1.024 172 E HN 0.200 nan 8.360 nan 0.000 0.470 173 S N -0.831 114.738 115.700 -0.219 0.000 2.515 173 S HA -0.087 4.366 4.470 -0.028 0.000 0.231 173 S C 1.654 176.182 174.600 -0.119 0.000 0.987 173 S CA 0.249 58.362 58.200 -0.145 0.000 0.936 173 S CB -0.053 63.088 63.200 -0.097 0.000 0.766 173 S HN 0.287 nan 8.310 nan 0.000 0.528 174 C N 1.545 120.746 119.300 -0.166 0.000 3.038 174 C HA 0.464 4.907 4.460 -0.028 0.000 0.279 174 C C 0.641 175.578 174.990 -0.088 0.000 1.276 174 C CA -0.704 58.253 59.018 -0.102 0.000 1.697 174 C CB -0.862 26.821 27.740 -0.095 0.000 2.032 174 C HN 0.399 nan 8.230 nan 0.000 0.636 175 V N 5.001 124.835 119.914 -0.133 0.000 2.450 175 V HA 0.151 4.254 4.120 -0.028 0.000 0.281 175 V C -1.590 174.618 176.094 0.191 0.000 1.019 175 V CA -0.329 61.958 62.300 -0.023 0.000 1.062 175 V CB 0.018 31.830 31.823 -0.017 0.000 0.979 175 V HN 0.363 nan 8.190 nan 0.000 0.477 176 P HA 0.247 nan 4.420 nan 0.000 0.278 176 P C 0.886 178.349 177.300 0.272 0.000 1.258 176 P CA -0.609 62.625 63.100 0.222 0.000 0.811 176 P CB 1.516 33.295 31.700 0.132 0.000 1.063 177 L N 0.661 121.948 121.223 0.107 0.000 2.141 177 L HA -0.147 4.176 4.340 -0.028 0.000 0.209 177 L C 2.524 179.456 176.870 0.103 0.000 1.094 177 L CA 1.635 56.506 54.840 0.052 0.000 0.763 177 L CB -0.327 41.624 42.059 -0.179 0.000 0.908 177 L HN 0.415 nan 8.230 nan 0.000 0.437 178 K N -1.299 119.165 120.400 0.106 0.000 2.063 178 K HA -0.282 4.021 4.320 -0.028 0.000 0.208 178 K C 2.094 178.806 176.600 0.186 0.000 1.048 178 K CA 1.959 58.319 56.287 0.121 0.000 0.928 178 K CB -0.313 32.253 32.500 0.109 0.000 0.713 178 K HN 0.232 nan 8.250 nan 0.000 0.442 179 Y N 1.315 121.676 120.300 0.102 0.000 2.165 179 Y HA -0.195 4.340 4.550 -0.025 0.000 0.286 179 Y C 1.662 177.642 175.900 0.133 0.000 1.155 179 Y CA 1.486 59.662 58.100 0.126 0.000 1.164 179 Y CB -0.182 38.376 38.460 0.163 0.000 0.978 179 Y HN -0.011 nan 8.280 nan 0.000 0.513 180 L N -0.515 120.797 121.223 0.148 0.000 2.156 180 L HA -0.204 4.119 4.340 -0.028 0.000 0.208 180 L C 2.413 179.324 176.870 0.069 0.000 1.095 180 L CA 1.176 56.061 54.840 0.074 0.000 0.770 180 L CB -0.552 41.609 42.059 0.170 0.000 0.914 180 L HN 0.229 nan 8.230 nan 0.000 0.439 181 Q N 0.043 119.894 119.800 0.085 0.000 2.079 181 Q HA -0.218 4.105 4.340 -0.028 0.000 0.200 181 Q C 2.100 178.164 176.000 0.106 0.000 0.974 181 Q CA 1.520 57.385 55.803 0.104 0.000 0.840 181 Q CB 0.014 28.800 28.738 0.080 0.000 0.898 181 Q HN 0.510 nan 8.270 nan 0.000 0.430 182 E N 0.349 120.577 120.200 0.046 0.000 2.077 182 E HA -0.168 4.165 4.350 -0.028 0.000 0.193 182 E C 1.939 178.517 176.600 -0.037 0.000 0.989 182 E CA 0.880 57.285 56.400 0.008 0.000 0.800 182 E CB 0.002 29.700 29.700 -0.002 0.000 0.746 182 E HN 0.279 nan 8.360 nan 0.000 0.452 183 L N -0.004 121.153 121.223 -0.111 0.000 2.093 183 L HA -0.168 4.155 4.340 -0.028 0.000 0.208 183 L C 2.556 179.509 176.870 0.139 0.000 1.085 183 L CA 1.178 55.950 54.840 -0.114 0.000 0.755 183 L CB -0.385 41.498 42.059 -0.293 0.000 0.904 183 L HN 0.223 nan 8.230 nan 0.000 0.435 184 H N 0.062 119.157 119.070 0.042 0.000 2.321 184 H HA -0.182 4.357 4.556 -0.029 0.000 0.300 184 H C 2.180 177.588 175.328 0.133 0.000 1.087 184 H CA 1.702 57.803 56.048 0.090 0.000 1.319 184 H CB 0.150 29.943 29.762 0.052 0.000 1.379 184 H HN 0.084 nan 8.280 nan 0.000 0.501 185 E N 0.325 120.493 120.200 -0.054 0.000 2.153 185 E HA -0.107 4.226 4.350 -0.028 0.000 0.194 185 E C 2.481 179.051 176.600 -0.050 0.000 0.988 185 E CA 0.769 57.115 56.400 -0.091 0.000 0.811 185 E CB -0.209 29.506 29.700 0.025 0.000 0.746 185 E HN 0.537 nan 8.360 nan 0.000 0.466 186 L N -0.542 120.672 121.223 -0.014 0.000 2.109 186 L HA -0.152 4.172 4.340 -0.028 0.000 0.207 186 L C 2.234 179.097 176.870 -0.011 0.000 1.086 186 L CA 0.896 55.723 54.840 -0.022 0.000 0.760 186 L CB -0.249 41.768 42.059 -0.069 0.000 0.910 186 L HN 0.161 nan 8.230 nan 0.000 0.437 187 H N -0.536 118.503 119.070 -0.051 0.000 2.387 187 H HA -0.133 4.406 4.556 -0.029 0.000 0.299 187 H C 2.234 177.388 175.328 -0.291 0.000 1.090 187 H CA 1.314 57.316 56.048 -0.077 0.000 1.332 187 H CB 0.216 29.950 29.762 -0.046 0.000 1.386 187 H HN 0.203 nan 8.280 nan 0.000 0.516 188 E N 0.483 120.583 120.200 -0.166 0.000 2.047 188 E HA -0.148 4.185 4.350 -0.028 0.000 0.191 188 E C 1.743 178.165 176.600 -0.297 0.000 0.987 188 E CA 1.027 57.242 56.400 -0.308 0.000 0.799 188 E CB -0.193 29.287 29.700 -0.366 0.000 0.752 188 E HN 0.550 nan 8.360 nan 0.000 0.449 189 D N -0.077 120.272 120.400 -0.085 0.000 2.133 189 D HA -0.175 4.448 4.640 -0.028 0.000 0.195 189 D C 1.684 177.996 176.300 0.020 0.000 0.997 189 D CA 0.912 54.932 54.000 0.034 0.000 0.840 189 D CB -0.356 40.473 40.800 0.049 0.000 0.947 189 D HN 0.290 nan 8.370 nan 0.000 0.452 190 W N 0.841 122.007 121.300 -0.222 0.000 2.481 190 W HA 0.101 4.744 4.660 -0.029 0.000 0.293 190 W C 1.667 178.032 176.519 -0.258 0.000 1.201 190 W CA 0.652 57.840 57.345 -0.261 0.000 1.328 190 W CB -0.419 28.883 29.460 -0.262 0.000 1.112 190 W HN -0.108 nan 8.180 nan 0.000 0.546 191 L N -0.332 120.547 121.223 -0.572 0.000 2.515 191 L HA 0.153 4.476 4.340 -0.028 0.000 0.223 191 L C 1.929 178.552 176.870 -0.412 0.000 1.079 191 L CA 0.384 54.762 54.840 -0.769 0.000 0.857 191 L CB -0.007 41.406 42.059 -1.076 0.000 1.050 191 L HN -0.073 nan 8.230 nan 0.000 0.476 192 I N -1.953 118.424 120.570 -0.323 0.000 3.570 192 I HA -0.006 4.147 4.170 -0.028 0.000 0.270 192 I C 2.015 178.069 176.117 -0.104 0.000 1.162 192 I CA 0.098 61.266 61.300 -0.219 0.000 1.413 192 I CB 0.119 37.957 38.000 -0.271 0.000 1.437 192 I HN 0.120 nan 8.210 nan 0.000 0.457 193 H N 1.619 120.646 119.070 -0.072 0.000 2.548 193 H HA 0.129 4.668 4.556 -0.028 0.000 0.268 193 H C 0.270 175.562 175.328 -0.060 0.000 0.975 193 H CA 0.257 56.273 56.048 -0.053 0.000 1.195 193 H CB -0.042 29.696 29.762 -0.040 0.000 1.397 193 H HN 0.238 nan 8.280 nan 0.000 0.572 194 Q N 0.055 119.865 119.800 0.016 0.000 2.451 194 Q HA -0.251 4.072 4.340 -0.028 0.000 0.305 194 Q C 0.986 176.976 176.000 -0.017 0.000 1.345 194 Q CA 0.474 56.261 55.803 -0.027 0.000 0.854 194 Q CB -1.521 27.192 28.738 -0.042 0.000 1.162 194 Q HN 0.473 nan 8.270 nan 0.000 0.440 195 R N 0.006 120.505 120.500 -0.001 0.000 2.276 195 R HA 0.048 4.372 4.340 -0.028 0.000 0.203 195 R C 0.429 176.690 176.300 -0.064 0.000 1.017 195 R CA 0.620 56.711 56.100 -0.015 0.000 1.010 195 R CB 0.471 30.778 30.300 0.011 0.000 0.900 195 R HN 0.154 nan 8.270 nan 0.000 0.469 196 R N 0.367 120.792 120.500 -0.124 0.000 2.637 196 R HA 0.285 4.608 4.340 -0.028 0.000 0.291 196 R C -2.593 173.562 176.300 -0.241 0.000 0.963 196 R CA -2.331 53.608 56.100 -0.268 0.000 0.901 196 R CB 0.976 30.901 30.300 -0.625 0.000 1.160 196 R HN -0.170 nan 8.270 nan 0.000 0.457 197 P HA 0.040 nan 4.420 nan 0.000 0.262 197 P C -0.660 176.582 177.300 -0.098 0.000 1.455 197 P CA 0.563 63.606 63.100 -0.095 0.000 1.217 197 P CB 0.328 32.013 31.700 -0.025 0.000 1.625 198 Q N 0.822 120.564 119.800 -0.097 0.000 2.472 198 Q HA 0.494 4.817 4.340 -0.028 0.000 0.281 198 Q C -1.352 174.600 176.000 -0.080 0.000 0.997 198 Q CA -0.508 55.249 55.803 -0.076 0.000 0.828 198 Q CB 2.597 31.303 28.738 -0.053 0.000 1.443 198 Q HN 0.051 nan 8.270 nan 0.000 0.390 199 S N 1.010 116.654 115.700 -0.093 0.000 2.750 199 S HA 0.606 5.059 4.470 -0.028 0.000 0.276 199 S C -1.500 173.033 174.600 -0.112 0.000 1.165 199 S CA -0.382 57.763 58.200 -0.092 0.000 1.047 199 S CB 0.828 63.991 63.200 -0.063 0.000 1.056 199 S HN 0.622 nan 8.310 nan 0.000 0.481 200 C N 3.726 122.948 119.300 -0.129 0.000 3.311 200 C HA 0.549 4.992 4.460 -0.028 0.000 0.325 200 C C -1.297 173.624 174.990 -0.115 0.000 1.352 200 C CA -0.792 58.147 59.018 -0.131 0.000 1.308 200 C CB 1.530 29.163 27.740 -0.178 0.000 1.619 200 C HN 0.875 nan 8.230 nan 0.000 0.469 201 K N 2.244 122.593 120.400 -0.085 0.000 2.339 201 K HA 0.537 4.840 4.320 -0.028 0.000 0.286 201 K C -1.080 175.478 176.600 -0.070 0.000 1.050 201 K CA 0.035 56.289 56.287 -0.054 0.000 0.956 201 K CB 0.782 33.278 32.500 -0.005 0.000 0.990 201 K HN 0.531 nan 8.250 nan 0.000 0.475 202 V N 5.805 125.675 119.914 -0.074 0.000 2.487 202 V HA 0.283 4.387 4.120 -0.028 0.000 0.298 202 V C -0.740 175.338 176.094 -0.027 0.000 1.028 202 V CA -1.011 61.239 62.300 -0.083 0.000 0.860 202 V CB 1.575 33.301 31.823 -0.162 0.000 0.991 202 V HN 0.587 nan 8.190 nan 0.000 0.427 203 L N 6.711 127.935 121.223 0.001 0.000 2.280 203 L HA 0.623 4.946 4.340 -0.028 0.000 0.287 203 L C -0.293 176.588 176.870 0.019 0.000 1.023 203 L CA 0.067 54.918 54.840 0.019 0.000 0.819 203 L CB 1.526 43.610 42.059 0.040 0.000 1.212 203 L HN 0.481 nan 8.230 nan 0.000 0.420 204 V N 6.141 126.062 119.914 0.011 0.000 2.546 204 V HA 0.388 4.491 4.120 -0.028 0.000 0.284 204 V C -0.004 176.053 176.094 -0.062 0.000 1.050 204 V CA -0.380 61.909 62.300 -0.019 0.000 0.981 204 V CB 1.280 33.097 31.823 -0.010 0.000 0.990 204 V HN 0.601 nan 8.190 nan 0.000 0.474 205 L N 3.100 124.244 121.223 -0.132 0.000 2.408 205 L HA 0.482 4.805 4.340 -0.028 0.000 0.268 205 L C -0.487 176.297 176.870 -0.143 0.000 0.986 205 L CA -0.375 54.400 54.840 -0.109 0.000 0.820 205 L CB 2.130 44.126 42.059 -0.105 0.000 1.303 205 L HN 0.678 nan 8.230 nan 0.000 0.411 206 D N 2.883 123.231 120.400 -0.085 0.000 2.402 206 D HA 0.318 4.941 4.640 -0.028 0.000 0.235 206 D C 0.394 176.660 176.300 -0.056 0.000 1.226 206 D CA 0.125 54.078 54.000 -0.078 0.000 0.918 206 D CB 1.303 42.076 40.800 -0.045 0.000 1.043 206 D HN 0.546 nan 8.370 nan 0.000 0.506 207 A N 3.907 126.681 122.820 -0.077 0.000 2.476 207 A HA 0.093 4.396 4.320 -0.028 0.000 0.263 207 A C 0.747 178.321 177.584 -0.016 0.000 1.342 207 A CA -0.330 51.685 52.037 -0.036 0.000 0.926 207 A CB 0.117 19.085 19.000 -0.053 0.000 1.019 207 A HN 0.488 nan 8.150 nan 0.000 0.515 208 D N 0.215 120.602 120.400 -0.021 0.000 2.370 208 D HA 0.303 4.926 4.640 -0.028 0.000 0.230 208 D C 0.289 176.591 176.300 0.004 0.000 1.143 208 D CA 0.041 54.034 54.000 -0.011 0.000 0.834 208 D CB -0.042 40.745 40.800 -0.020 0.000 0.944 208 D HN 0.340 nan 8.370 nan 0.000 0.504 209 L N 0.000 121.232 121.223 0.016 0.000 2.949 209 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 209 L CA 0.000 54.855 54.840 0.024 0.000 0.813 209 L CB 0.000 42.076 42.059 0.028 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502