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 3a2w_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.234 177.300 -0.109 0.000 1.155 2 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 3 G N -0.795 107.924 108.800 -0.136 0.000 2.690 3 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 3 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 3 G C -1.468 173.387 174.900 -0.075 0.000 1.399 3 G CA -0.504 44.535 45.100 -0.102 0.000 0.890 3 G HN 0.450 nan 8.290 nan 0.000 0.485 4 S N 0.067 115.747 115.700 -0.033 0.000 2.430 4 S HA 0.586 5.056 4.470 -0.000 0.000 0.289 4 S C 0.266 174.884 174.600 0.029 0.000 1.143 4 S CA -0.730 57.464 58.200 -0.009 0.000 1.067 4 S CB -0.481 62.715 63.200 -0.007 0.000 0.964 4 S HN 0.716 nan 8.310 nan 0.000 0.485 5 I N 3.202 123.805 120.570 0.055 0.000 2.797 5 I HA 0.750 4.920 4.170 -0.000 0.000 0.307 5 I C -2.378 173.824 176.117 0.142 0.000 1.033 5 I CA -2.748 58.643 61.300 0.151 0.000 1.071 5 I CB 1.714 39.849 38.000 0.227 0.000 1.255 5 I HN 0.363 nan 8.210 nan 0.000 0.445 6 P HA 0.346 nan 4.420 nan 0.000 0.274 6 P C -1.123 176.280 177.300 0.172 0.000 1.260 6 P CA -0.241 62.932 63.100 0.122 0.000 0.793 6 P CB 1.042 32.785 31.700 0.072 0.000 1.048 7 L N -0.552 120.744 121.223 0.122 0.000 2.350 7 L HA 0.431 4.771 4.340 -0.000 0.000 0.260 7 L C 0.402 177.331 176.870 0.097 0.000 1.015 7 L CA -1.554 53.353 54.840 0.111 0.000 0.821 7 L CB 1.411 43.511 42.059 0.068 0.000 1.370 7 L HN 0.197 nan 8.230 nan 0.000 0.416 8 I N 1.937 122.556 120.570 0.082 0.000 2.826 8 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 8 I C 1.369 177.509 176.117 0.038 0.000 1.213 8 I CA 1.585 62.920 61.300 0.057 0.000 1.436 8 I CB -0.286 37.739 38.000 0.041 0.000 1.348 8 I HN 1.000 nan 8.210 nan 0.000 0.570 9 G N 5.482 114.297 108.800 0.025 0.000 2.279 9 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.223 9 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.223 9 G C 0.256 175.165 174.900 0.014 0.000 1.015 9 G CA -0.307 44.800 45.100 0.011 0.000 0.621 9 G HN 0.602 nan 8.290 nan 0.000 0.506 10 E N 0.943 121.161 120.200 0.030 0.000 2.349 10 E HA 0.453 4.803 4.350 -0.000 0.000 0.265 10 E C 0.547 177.170 176.600 0.038 0.000 1.064 10 E CA -0.801 55.616 56.400 0.027 0.000 0.886 10 E CB 0.893 30.609 29.700 0.026 0.000 1.036 10 E HN 0.211 nan 8.360 nan 0.000 0.413 11 R N 2.063 122.583 120.500 0.034 0.000 2.491 11 R HA 0.049 4.388 4.340 -0.000 0.000 0.283 11 R C -0.502 175.858 176.300 0.100 0.000 1.072 11 R CA -0.156 55.981 56.100 0.063 0.000 1.048 11 R CB 0.201 30.531 30.300 0.049 0.000 0.983 11 R HN 0.436 nan 8.270 nan 0.000 0.450 12 F N 5.982 125.938 119.950 0.009 0.000 2.602 12 F HA 0.100 4.627 4.527 -0.000 0.000 0.367 12 F C -1.634 174.182 175.800 0.027 0.000 1.126 12 F CA -1.300 56.714 58.000 0.024 0.000 1.321 12 F CB 0.380 39.430 39.000 0.082 0.000 1.094 12 F HN 0.456 nan 8.300 nan 0.000 0.594 13 P HA -0.058 nan 4.420 nan 0.000 0.261 13 P C -0.959 176.251 177.300 -0.152 0.000 1.203 13 P CA 0.254 63.131 63.100 -0.373 0.000 0.767 13 P CB 0.265 31.653 31.700 -0.521 0.000 0.785 14 E N 4.397 124.590 120.200 -0.011 0.000 2.465 14 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 14 E C -0.188 176.430 176.600 0.030 0.000 0.980 14 E CA 0.281 56.718 56.400 0.060 0.000 0.927 14 E CB 0.087 29.812 29.700 0.041 0.000 0.934 14 E HN 0.385 nan 8.360 nan 0.000 0.459 15 M N 1.780 121.422 119.600 0.070 0.000 2.346 15 M HA 0.317 4.797 4.480 -0.000 0.000 0.287 15 M C -1.367 174.957 176.300 0.040 0.000 1.100 15 M CA -0.751 54.572 55.300 0.039 0.000 0.950 15 M CB 1.618 34.233 32.600 0.026 0.000 1.815 15 M HN 0.219 nan 8.290 nan 0.000 0.497 16 E N 2.916 123.123 120.200 0.011 0.000 2.130 16 E HA 0.563 4.913 4.350 -0.000 0.000 0.284 16 E C -0.854 175.739 176.600 -0.012 0.000 1.018 16 E CA -0.714 55.681 56.400 -0.008 0.000 0.817 16 E CB 1.409 31.101 29.700 -0.014 0.000 1.078 16 E HN 0.602 nan 8.360 nan 0.000 0.396 17 V N 1.220 121.119 119.914 -0.024 0.000 2.919 17 V HA 0.620 4.740 4.120 -0.000 0.000 0.316 17 V C -0.143 175.927 176.094 -0.040 0.000 1.077 17 V CA -0.741 61.546 62.300 -0.021 0.000 0.977 17 V CB 1.999 33.818 31.823 -0.007 0.000 1.039 17 V HN 0.507 nan 8.190 nan 0.000 0.441 18 T N 3.140 117.678 114.554 -0.027 0.000 2.767 18 T HA 0.663 5.013 4.350 -0.000 0.000 0.284 18 T C 0.164 174.853 174.700 -0.019 0.000 0.973 18 T CA 0.113 62.193 62.100 -0.034 0.000 0.996 18 T CB 0.914 69.761 68.868 -0.034 0.000 0.927 18 T HN 1.255 nan 8.240 nan 0.000 0.456 19 T N -1.197 113.342 114.554 -0.024 0.000 2.926 19 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 19 T C 0.497 175.212 174.700 0.025 0.000 1.054 19 T CA -0.959 61.145 62.100 0.007 0.000 1.015 19 T CB 1.427 70.272 68.868 -0.038 0.000 1.167 19 T HN 0.408 nan 8.240 nan 0.000 0.526 20 D N -1.291 119.153 120.400 0.074 0.000 2.378 20 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 20 D C 0.951 177.381 176.300 0.216 0.000 1.012 20 D CA 0.675 54.734 54.000 0.097 0.000 0.905 20 D CB -0.576 40.309 40.800 0.142 0.000 0.895 20 D HN 0.832 nan 8.370 nan 0.000 0.532 21 H N -1.045 118.011 119.070 -0.023 0.000 2.755 21 H HA 0.426 4.981 4.556 -0.000 0.000 0.273 21 H C 0.883 176.181 175.328 -0.051 0.000 1.055 21 H CA -0.241 55.790 56.048 -0.028 0.000 1.191 21 H CB 0.937 30.693 29.762 -0.010 0.000 1.536 21 H HN 0.278 nan 8.280 nan 0.000 0.529 22 G N 0.605 109.437 108.800 0.052 0.000 2.343 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.562 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.562 22 G C -1.293 173.575 174.900 -0.054 0.000 1.269 22 G CA -0.700 44.390 45.100 -0.016 0.000 1.011 22 G HN 0.040 nan 8.290 nan 0.000 0.498 23 V N 1.229 121.100 119.914 -0.071 0.000 2.509 23 V HA 0.693 4.813 4.120 -0.000 0.000 0.284 23 V C 0.946 176.949 176.094 -0.151 0.000 1.047 23 V CA 0.413 62.660 62.300 -0.088 0.000 0.952 23 V CB 0.792 32.578 31.823 -0.061 0.000 0.988 23 V HN 1.155 nan 8.190 nan 0.000 0.469 24 I N 1.317 121.773 120.570 -0.189 0.000 3.095 24 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 24 I C -0.948 175.061 176.117 -0.180 0.000 1.196 24 I CA -1.126 59.992 61.300 -0.304 0.000 0.985 24 I CB 2.406 40.013 38.000 -0.656 0.000 1.250 24 I HN 0.505 nan 8.210 nan 0.000 0.446 25 K N 3.960 124.275 120.400 -0.141 0.000 2.244 25 K HA 0.684 5.004 4.320 -0.000 0.000 0.260 25 K C -1.707 174.885 176.600 -0.013 0.000 0.951 25 K CA -0.660 55.602 56.287 -0.043 0.000 0.826 25 K CB 1.611 34.105 32.500 -0.010 0.000 1.108 25 K HN 0.701 nan 8.250 nan 0.000 0.433 26 L N 6.014 127.267 121.223 0.050 0.000 2.334 26 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 26 L C -1.637 175.394 176.870 0.269 0.000 1.014 26 L CA -1.980 52.929 54.840 0.115 0.000 0.815 26 L CB 2.033 44.168 42.059 0.126 0.000 1.268 26 L HN 0.608 nan 8.230 nan 0.000 0.428 27 P HA 0.043 nan 4.420 nan 0.000 0.255 27 P C 0.181 177.603 177.300 0.203 0.000 1.248 27 P CA 0.146 63.431 63.100 0.309 0.000 0.807 27 P CB 0.459 32.423 31.700 0.440 0.000 1.150 28 D N 0.386 120.864 120.400 0.130 0.000 2.154 28 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 28 D C 1.897 178.207 176.300 0.016 0.000 1.003 28 D CA 1.659 55.702 54.000 0.071 0.000 0.849 28 D CB -1.362 39.469 40.800 0.052 0.000 0.942 28 D HN 0.298 nan 8.370 nan 0.000 0.446 29 H N -1.043 117.928 119.070 -0.164 0.000 2.357 29 H HA -0.212 4.344 4.556 -0.000 0.000 0.296 29 H C 1.648 176.723 175.328 -0.422 0.000 1.108 29 H CA 1.817 57.653 56.048 -0.353 0.000 1.273 29 H CB -0.327 29.088 29.762 -0.578 0.000 1.367 29 H HN 0.370 nan 8.280 nan 0.000 0.498 30 Y N -1.764 118.468 120.300 -0.113 0.000 2.347 30 Y HA 0.002 4.552 4.550 -0.000 0.000 0.294 30 Y C 2.717 178.623 175.900 0.011 0.000 1.117 30 Y CA 0.633 58.685 58.100 -0.080 0.000 1.184 30 Y CB -0.021 38.474 38.460 0.060 0.000 1.047 30 Y HN 0.018 nan 8.280 nan 0.000 0.546 31 V N -0.607 119.415 119.914 0.179 0.000 2.392 31 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 31 V C 2.170 178.296 176.094 0.053 0.000 1.059 31 V CA 2.201 64.569 62.300 0.114 0.000 1.051 31 V CB -0.817 31.064 31.823 0.096 0.000 0.658 31 V HN 0.361 nan 8.190 nan 0.000 0.455 32 S N -0.412 115.291 115.700 0.004 0.000 2.400 32 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 32 S C 1.847 176.435 174.600 -0.020 0.000 1.025 32 S CA 1.595 59.782 58.200 -0.022 0.000 0.993 32 S CB -0.304 62.857 63.200 -0.066 0.000 0.808 32 S HN 0.734 nan 8.310 nan 0.000 0.478 33 Q N -0.314 119.470 119.800 -0.026 0.000 2.425 33 Q HA 0.254 4.594 4.340 -0.000 0.000 0.204 33 Q C 1.300 177.336 176.000 0.060 0.000 0.933 33 Q CA 0.357 56.161 55.803 0.001 0.000 0.939 33 Q CB 0.245 28.972 28.738 -0.020 0.000 1.044 33 Q HN 0.594 nan 8.270 nan 0.000 0.513 34 G N 1.730 110.581 108.800 0.085 0.000 2.147 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 34 G C -0.119 174.889 174.900 0.181 0.000 1.005 34 G CA 0.265 45.433 45.100 0.114 0.000 0.713 34 G HN 0.120 nan 8.290 nan 0.000 0.515 35 K N -0.934 119.592 120.400 0.211 0.000 2.123 35 K HA 0.651 4.971 4.320 -0.000 0.000 0.259 35 K C -0.015 176.809 176.600 0.374 0.000 0.960 35 K CA -0.721 55.739 56.287 0.288 0.000 0.872 35 K CB 0.600 33.270 32.500 0.283 0.000 1.079 35 K HN 0.173 nan 8.250 nan 0.000 0.440 36 W N 3.269 124.613 121.300 0.072 0.000 2.298 36 W HA 0.452 5.111 4.660 -0.000 0.000 0.358 36 W C -0.360 176.158 176.519 -0.003 0.000 1.241 36 W CA -0.084 57.263 57.345 0.003 0.000 1.385 36 W CB 0.528 29.968 29.460 -0.033 0.000 1.225 36 W HN 0.406 nan 8.180 nan 0.000 0.654 37 F N -0.733 119.210 119.950 -0.012 0.000 2.628 37 F HA 0.697 5.223 4.527 -0.000 0.000 0.309 37 F C -1.837 173.826 175.800 -0.227 0.000 1.108 37 F CA -1.716 56.096 58.000 -0.314 0.000 0.971 37 F CB 0.426 38.883 39.000 -0.905 0.000 1.279 37 F HN -0.035 nan 8.300 nan 0.000 0.441 38 V N 4.476 124.355 119.914 -0.059 0.000 2.357 38 V HA 0.470 4.589 4.120 -0.000 0.000 0.284 38 V C -0.806 175.282 176.094 -0.010 0.000 1.018 38 V CA -0.551 61.700 62.300 -0.081 0.000 0.841 38 V CB 1.146 32.866 31.823 -0.171 0.000 0.991 38 V HN 0.797 nan 8.190 nan 0.000 0.437 39 L N 7.855 129.138 121.223 0.100 0.000 2.282 39 L HA 0.786 5.126 4.340 -0.000 0.000 0.288 39 L C -0.719 176.256 176.870 0.174 0.000 1.033 39 L CA -0.144 54.747 54.840 0.086 0.000 0.807 39 L CB 0.901 43.044 42.059 0.139 0.000 1.209 39 L HN 0.575 nan 8.230 nan 0.000 0.423 40 F N 2.365 122.256 119.950 -0.098 0.000 2.588 40 F HA 0.893 5.420 4.527 -0.000 0.000 0.310 40 F C -0.533 175.298 175.800 0.052 0.000 1.082 40 F CA -0.645 57.327 58.000 -0.046 0.000 0.929 40 F CB 1.331 40.197 39.000 -0.223 0.000 1.254 40 F HN 0.565 nan 8.300 nan 0.000 0.455 41 S N 1.242 117.057 115.700 0.191 0.000 2.607 41 S HA 0.790 5.260 4.470 -0.000 0.000 0.303 41 S C -1.383 173.447 174.600 0.385 0.000 1.086 41 S CA -0.519 57.793 58.200 0.187 0.000 0.995 41 S CB 1.696 64.998 63.200 0.171 0.000 1.084 41 S HN 1.228 nan 8.310 nan 0.000 0.507 42 H N -0.927 118.275 119.070 0.220 0.000 2.974 42 H HA 0.454 5.010 4.556 -0.000 0.000 0.366 42 H C -2.914 172.503 175.328 0.149 0.000 1.155 42 H CA -1.770 54.428 56.048 0.252 0.000 1.186 42 H CB 0.883 30.896 29.762 0.417 0.000 1.799 42 H HN 0.419 nan 8.280 nan 0.000 0.541 43 P HA -0.118 nan 4.420 nan 0.000 0.215 43 P C 0.243 177.442 177.300 -0.169 0.000 1.163 43 P CA 2.256 65.332 63.100 -0.040 0.000 0.894 43 P CB 0.390 32.078 31.700 -0.021 0.000 0.791 44 A N -1.550 121.127 122.820 -0.238 0.000 2.608 44 A HA 0.459 4.779 4.320 -0.000 0.000 0.292 44 A C -1.323 176.046 177.584 -0.358 0.000 1.066 44 A CA -0.692 51.181 52.037 -0.273 0.000 0.676 44 A CB 0.519 19.329 19.000 -0.317 0.000 1.277 44 A HN -0.123 nan 8.150 nan 0.000 0.413 45 D N -0.183 119.926 120.400 -0.485 0.000 2.361 45 D HA 0.485 5.125 4.640 -0.000 0.000 0.239 45 D C 0.214 175.941 176.300 -0.956 0.000 1.200 45 D CA 0.542 53.783 54.000 -1.264 0.000 0.915 45 D CB -0.169 40.165 40.800 -0.777 0.000 1.170 45 D HN 0.543 nan 8.370 nan 0.000 0.444 46 F N -1.659 117.353 119.950 -1.563 0.000 3.074 46 F HA -0.245 4.282 4.527 -0.000 0.000 0.287 46 F C 0.510 176.023 175.800 -0.478 0.000 0.932 46 F CA 0.558 58.096 58.000 -0.769 0.000 0.995 46 F CB -2.134 36.562 39.000 -0.505 0.000 0.966 46 F HN 0.207 nan 8.300 nan 0.000 0.721 47 T N -2.671 111.702 114.554 -0.302 0.000 2.887 47 T HA 0.537 4.886 4.350 -0.000 0.000 0.288 47 T C -1.157 173.526 174.700 -0.028 0.000 1.021 47 T CA -1.596 60.423 62.100 -0.135 0.000 1.000 47 T CB 2.936 71.730 68.868 -0.122 0.000 1.034 47 T HN -0.153 nan 8.240 nan 0.000 0.467 48 P HA -0.134 nan 4.420 nan 0.000 0.213 48 P C 1.651 179.018 177.300 0.111 0.000 1.170 48 P CA 0.916 64.050 63.100 0.057 0.000 0.898 48 P CB -0.157 31.565 31.700 0.037 0.000 0.787 49 V N 0.633 120.611 119.914 0.108 0.000 2.343 49 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 49 V C 2.849 179.070 176.094 0.210 0.000 1.051 49 V CA 2.372 64.755 62.300 0.139 0.000 1.036 49 V CB -1.558 30.340 31.823 0.125 0.000 0.654 49 V HN 0.170 nan 8.190 nan 0.000 0.451 50 S N -0.167 115.680 115.700 0.245 0.000 2.370 50 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 50 S C 2.092 176.991 174.600 0.498 0.000 1.033 50 S CA 2.078 60.512 58.200 0.389 0.000 1.011 50 S CB -0.507 62.880 63.200 0.311 0.000 0.852 50 S HN 0.692 nan 8.310 nan 0.000 0.457 51 T N 2.117 116.919 114.554 0.413 0.000 2.684 51 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 51 T C 2.411 177.278 174.700 0.278 0.000 1.036 51 T CA 1.876 64.190 62.100 0.356 0.000 1.148 51 T CB -0.897 68.150 68.868 0.298 0.000 0.863 51 T HN 0.791 nan 8.240 nan 0.000 0.436 52 T N 1.055 115.750 114.554 0.235 0.000 2.746 52 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 52 T C 1.757 176.562 174.700 0.175 0.000 1.039 52 T CA 1.300 63.507 62.100 0.178 0.000 1.142 52 T CB -0.426 68.522 68.868 0.133 0.000 0.866 52 T HN 0.476 nan 8.240 nan 0.000 0.444 53 E N 0.300 120.636 120.200 0.227 0.000 2.077 53 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 53 E C 1.882 178.639 176.600 0.261 0.000 0.989 53 E CA 1.132 57.639 56.400 0.178 0.000 0.800 53 E CB -0.318 29.518 29.700 0.227 0.000 0.746 53 E HN 0.512 nan 8.360 nan 0.000 0.452 54 F N 0.524 120.596 119.950 0.202 0.000 2.134 54 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 54 F C 2.345 178.233 175.800 0.147 0.000 1.097 54 F CA 0.751 58.878 58.000 0.212 0.000 1.264 54 F CB -0.586 38.370 39.000 -0.073 0.000 1.001 54 F HN -0.134 nan 8.300 nan 0.000 0.479 55 V N -1.201 118.856 119.914 0.239 0.000 2.343 55 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 55 V C 2.548 178.715 176.094 0.121 0.000 1.051 55 V CA 2.090 64.473 62.300 0.138 0.000 1.036 55 V CB -0.890 31.002 31.823 0.114 0.000 0.654 55 V HN 0.413 nan 8.190 nan 0.000 0.451 56 S N -0.791 114.957 115.700 0.080 0.000 2.368 56 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 56 S C 1.886 176.467 174.600 -0.031 0.000 1.030 56 S CA 1.724 59.908 58.200 -0.026 0.000 0.999 56 S CB -0.428 62.685 63.200 -0.145 0.000 0.844 56 S HN 0.531 nan 8.310 nan 0.000 0.459 57 F N 1.665 121.599 119.950 -0.027 0.000 2.171 57 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 57 F C 2.582 178.504 175.800 0.203 0.000 1.090 57 F CA 0.916 58.900 58.000 -0.027 0.000 1.293 57 F CB -0.522 38.302 39.000 -0.293 0.000 1.013 57 F HN 0.297 nan 8.300 nan 0.000 0.486 58 A N 0.243 123.319 122.820 0.426 0.000 1.877 58 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 58 A C 2.240 179.977 177.584 0.255 0.000 1.186 58 A CA 1.352 53.578 52.037 0.315 0.000 0.620 58 A CB -0.510 18.565 19.000 0.126 0.000 0.822 58 A HN 0.157 nan 8.150 nan 0.000 0.443 59 R N -0.324 120.279 120.500 0.172 0.000 2.193 59 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 59 R C 1.251 177.639 176.300 0.147 0.000 1.110 59 R CA 1.118 57.294 56.100 0.127 0.000 0.988 59 R CB -0.404 29.939 30.300 0.071 0.000 0.871 59 R HN 0.560 nan 8.270 nan 0.000 0.458 60 R N -0.761 119.857 120.500 0.197 0.000 2.468 60 R HA 0.077 4.417 4.340 -0.000 0.000 0.280 60 R C 1.011 177.529 176.300 0.363 0.000 0.963 60 R CA -0.245 55.965 56.100 0.184 0.000 1.083 60 R CB 0.067 30.419 30.300 0.087 0.000 1.200 60 R HN 0.099 nan 8.270 nan 0.000 0.541 61 Y N 2.004 122.469 120.300 0.274 0.000 2.224 61 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 61 Y C 2.287 178.327 175.900 0.233 0.000 1.146 61 Y CA 1.878 60.161 58.100 0.305 0.000 1.182 61 Y CB 0.110 38.730 38.460 0.267 0.000 0.983 61 Y HN 0.018 nan 8.280 nan 0.000 0.524 62 E N 0.384 120.690 120.200 0.177 0.000 2.058 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 62 E C 1.774 178.370 176.600 -0.007 0.000 0.997 62 E CA 2.021 58.453 56.400 0.053 0.000 0.801 62 E CB -0.410 29.341 29.700 0.085 0.000 0.746 62 E HN 0.451 nan 8.360 nan 0.000 0.450 63 D N -0.722 119.674 120.400 -0.007 0.000 2.117 63 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 63 D C 1.824 178.007 176.300 -0.195 0.000 0.987 63 D CA 0.975 54.915 54.000 -0.101 0.000 0.829 63 D CB -0.385 40.297 40.800 -0.197 0.000 0.961 63 D HN 0.263 nan 8.370 nan 0.000 0.460 64 F N 1.206 121.076 119.950 -0.134 0.000 2.113 64 F HA -0.134 4.392 4.527 -0.000 0.000 0.297 64 F C 2.669 178.356 175.800 -0.189 0.000 1.103 64 F CA 0.749 58.650 58.000 -0.165 0.000 1.248 64 F CB -0.174 38.736 39.000 -0.149 0.000 0.999 64 F HN -0.150 nan 8.300 nan 0.000 0.475 65 Q N 0.458 120.202 119.800 -0.093 0.000 2.112 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 65 Q C 2.230 178.192 176.000 -0.064 0.000 0.987 65 Q CA 1.531 57.246 55.803 -0.148 0.000 0.858 65 Q CB -0.632 27.952 28.738 -0.256 0.000 0.905 65 Q HN 0.439 nan 8.270 nan 0.000 0.420 66 R N 0.080 120.547 120.500 -0.055 0.000 2.241 66 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 66 R C 1.911 178.185 176.300 -0.043 0.000 1.101 66 R CA 0.517 56.595 56.100 -0.036 0.000 0.995 66 R CB -0.063 30.222 30.300 -0.025 0.000 0.870 66 R HN 0.209 nan 8.270 nan 0.000 0.463 67 L N -0.706 120.480 121.223 -0.062 0.000 2.607 67 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 67 L C 0.865 177.674 176.870 -0.103 0.000 1.123 67 L CA 0.094 54.873 54.840 -0.103 0.000 0.890 67 L CB 0.509 42.475 42.059 -0.155 0.000 1.103 67 L HN 0.337 nan 8.230 nan 0.000 0.468 68 G N 0.957 109.736 108.800 -0.035 0.000 2.198 68 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.257 68 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.257 68 G C -0.155 174.783 174.900 0.063 0.000 1.042 68 G CA 0.114 45.225 45.100 0.018 0.000 0.791 68 G HN 0.125 nan 8.290 nan 0.000 0.502 69 V N 0.345 120.294 119.914 0.058 0.000 2.448 69 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 69 V C -0.069 176.069 176.094 0.073 0.000 1.025 69 V CA -1.039 61.336 62.300 0.124 0.000 0.859 69 V CB 1.931 33.872 31.823 0.196 0.000 0.988 69 V HN 0.320 nan 8.190 nan 0.000 0.431 70 D N 2.871 123.288 120.400 0.028 0.000 2.326 70 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 70 D C -0.928 175.244 176.300 -0.213 0.000 1.001 70 D CA -0.275 53.700 54.000 -0.041 0.000 0.961 70 D CB 2.127 42.956 40.800 0.048 0.000 1.183 70 D HN 0.330 nan 8.370 nan 0.000 0.502 71 L N 1.707 122.799 121.223 -0.218 0.000 2.354 71 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 71 L C -0.345 176.299 176.870 -0.376 0.000 1.005 71 L CA -0.869 53.673 54.840 -0.496 0.000 0.819 71 L CB 2.550 44.015 42.059 -0.990 0.000 1.311 71 L HN 0.277 nan 8.230 nan 0.000 0.423 72 I N 0.851 121.173 120.570 -0.414 0.000 2.667 72 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 72 I C -0.164 175.645 176.117 -0.513 0.000 1.267 72 I CA -0.118 61.011 61.300 -0.285 0.000 1.055 72 I CB 1.740 39.626 38.000 -0.189 0.000 1.294 72 I HN 0.664 nan 8.210 nan 0.000 0.429 73 G N 6.982 115.461 108.800 -0.535 0.000 2.543 73 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 73 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 73 G C -1.334 173.368 174.900 -0.330 0.000 1.310 73 G CA -0.514 44.065 45.100 -0.868 0.000 1.025 73 G HN 0.542 nan 8.290 nan 0.000 0.502 74 L N 0.054 121.180 121.223 -0.162 0.000 2.666 74 L HA 0.609 4.948 4.340 -0.000 0.000 0.259 74 L C -0.807 176.063 176.870 0.001 0.000 0.919 74 L CA -0.393 54.436 54.840 -0.018 0.000 0.927 74 L CB 1.227 43.268 42.059 -0.031 0.000 1.423 74 L HN 1.102 nan 8.230 nan 0.000 0.426 75 S N 2.281 117.973 115.700 -0.014 0.000 2.615 75 S HA 0.490 4.960 4.470 -0.000 0.000 0.269 75 S C 0.461 175.077 174.600 0.027 0.000 1.161 75 S CA -0.042 58.063 58.200 -0.158 0.000 0.817 75 S CB 1.578 64.452 63.200 -0.543 0.000 1.131 75 S HN 1.227 nan 8.310 nan 0.000 0.467 76 V N -1.449 118.473 119.914 0.013 0.000 3.573 76 V HA 0.268 4.388 4.120 -0.000 0.000 0.270 76 V C 0.251 176.370 176.094 0.041 0.000 1.221 76 V CA 0.387 62.702 62.300 0.024 0.000 1.163 76 V CB -1.301 30.504 31.823 -0.029 0.000 0.847 76 V HN 0.725 nan 8.190 nan 0.000 0.468 77 D N 1.881 122.335 120.400 0.090 0.000 2.377 77 D HA 0.320 4.959 4.640 -0.000 0.000 0.245 77 D C 0.700 176.920 176.300 -0.134 0.000 1.196 77 D CA 0.761 54.787 54.000 0.042 0.000 0.962 77 D CB 1.744 42.616 40.800 0.120 0.000 1.127 77 D HN 0.599 nan 8.370 nan 0.000 0.471 78 S N -1.029 114.579 115.700 -0.153 0.000 2.655 78 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 78 S C 1.506 175.792 174.600 -0.524 0.000 1.240 78 S CA -0.526 57.559 58.200 -0.192 0.000 0.986 78 S CB 1.023 64.276 63.200 0.089 0.000 0.985 78 S HN 0.317 nan 8.310 nan 0.000 0.562 79 V N -1.822 117.812 119.914 -0.467 0.000 2.667 79 V HA -0.000 4.119 4.120 -0.000 0.000 0.252 79 V C 1.821 177.680 176.094 -0.392 0.000 1.065 79 V CA 1.170 63.172 62.300 -0.496 0.000 1.083 79 V CB -1.633 29.910 31.823 -0.467 0.000 0.692 79 V HN 0.780 nan 8.190 nan 0.000 0.468 80 F N 1.472 121.393 119.950 -0.049 0.000 2.186 80 F HA -0.050 4.476 4.527 -0.000 0.000 0.299 80 F C 2.760 178.616 175.800 0.093 0.000 1.090 80 F CA 1.757 59.775 58.000 0.030 0.000 1.307 80 F CB -0.747 38.267 39.000 0.025 0.000 1.019 80 F HN 0.082 nan 8.300 nan 0.000 0.489 81 S N -1.300 114.529 115.700 0.216 0.000 2.387 81 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 81 S C 1.762 176.570 174.600 0.345 0.000 1.026 81 S CA 0.819 59.203 58.200 0.308 0.000 0.972 81 S CB -0.372 62.977 63.200 0.248 0.000 0.814 81 S HN 0.354 nan 8.310 nan 0.000 0.477 82 H N 1.505 120.673 119.070 0.163 0.000 2.353 82 H HA 0.076 4.632 4.556 -0.000 0.000 0.300 82 H C 2.048 177.448 175.328 0.120 0.000 1.090 82 H CA 0.939 57.086 56.048 0.165 0.000 1.327 82 H CB -0.626 29.199 29.762 0.105 0.000 1.383 82 H HN 0.371 nan 8.280 nan 0.000 0.508 83 I N 0.367 121.073 120.570 0.226 0.000 2.252 83 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 83 I C 2.245 178.472 176.117 0.182 0.000 1.102 83 I CA 0.965 62.356 61.300 0.151 0.000 1.385 83 I CB -0.136 37.931 38.000 0.112 0.000 1.064 83 I HN 0.056 nan 8.210 nan 0.000 0.414 84 K N 0.096 120.659 120.400 0.271 0.000 2.057 84 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 84 K C 1.788 178.620 176.600 0.387 0.000 1.049 84 K CA 1.340 57.845 56.287 0.363 0.000 0.931 84 K CB -0.678 32.111 32.500 0.482 0.000 0.714 84 K HN 0.418 nan 8.250 nan 0.000 0.440 85 W N 2.553 123.803 121.300 -0.084 0.000 2.381 85 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 85 W C 1.710 178.116 176.519 -0.190 0.000 1.205 85 W CA 1.255 58.251 57.345 -0.583 0.000 1.285 85 W CB -0.171 28.719 29.460 -0.949 0.000 1.133 85 W HN -0.002 nan 8.180 nan 0.000 0.521 86 K N -0.009 120.303 120.400 -0.146 0.000 2.097 86 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 86 K C 1.891 178.446 176.600 -0.075 0.000 1.049 86 K CA 1.866 58.003 56.287 -0.250 0.000 0.933 86 K CB -0.257 32.143 32.500 -0.167 0.000 0.717 86 K HN 0.233 nan 8.250 nan 0.000 0.442 87 E N -0.365 119.873 120.200 0.063 0.000 2.106 87 E HA -0.220 4.129 4.350 -0.000 0.000 0.192 87 E C 1.714 178.421 176.600 0.178 0.000 0.984 87 E CA 1.064 57.526 56.400 0.104 0.000 0.806 87 E CB -0.138 29.652 29.700 0.149 0.000 0.750 87 E HN 0.412 nan 8.360 nan 0.000 0.458 88 W N 1.687 123.060 121.300 0.120 0.000 2.358 88 W HA -0.196 4.463 4.660 -0.000 0.000 0.303 88 W C 1.806 178.453 176.519 0.214 0.000 1.208 88 W CA 1.065 58.583 57.345 0.288 0.000 1.274 88 W CB 0.051 29.719 29.460 0.346 0.000 1.138 88 W HN -0.056 nan 8.180 nan 0.000 0.515 89 I N 0.710 121.514 120.570 0.390 0.000 2.163 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 89 I C 2.260 178.362 176.117 -0.024 0.000 1.085 89 I CA 2.096 63.503 61.300 0.178 0.000 1.347 89 I CB -1.758 36.171 38.000 -0.119 0.000 1.044 89 I HN 0.206 nan 8.210 nan 0.000 0.408 90 E N 0.567 120.730 120.200 -0.062 0.000 2.204 90 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 90 E C 2.281 178.786 176.600 -0.158 0.000 0.989 90 E CA 0.786 57.128 56.400 -0.098 0.000 0.824 90 E CB 0.135 29.785 29.700 -0.084 0.000 0.756 90 E HN 0.187 nan 8.360 nan 0.000 0.477 91 R N -0.278 120.085 120.500 -0.228 0.000 2.075 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 91 R C 1.906 177.799 176.300 -0.678 0.000 1.114 91 R CA 1.724 57.564 56.100 -0.433 0.000 0.972 91 R CB -0.148 29.847 30.300 -0.509 0.000 0.869 91 R HN 0.299 nan 8.270 nan 0.000 0.437 92 H N -1.020 117.731 119.070 -0.532 0.000 2.476 92 H HA 0.159 4.715 4.556 -0.000 0.000 0.292 92 H C 1.434 176.562 175.328 -0.333 0.000 1.019 92 H CA 0.919 56.616 56.048 -0.585 0.000 1.330 92 H CB 0.594 29.603 29.762 -1.255 0.000 1.451 92 H HN 0.119 nan 8.280 nan 0.000 0.535 93 I N -0.277 120.203 120.570 -0.149 0.000 3.035 93 I HA 0.101 4.271 4.170 -0.000 0.000 0.271 93 I C 1.653 177.741 176.117 -0.048 0.000 1.190 93 I CA 1.127 62.410 61.300 -0.028 0.000 1.472 93 I CB -0.604 37.430 38.000 0.056 0.000 1.116 93 I HN 0.371 nan 8.210 nan 0.000 0.443 94 G N 1.465 110.214 108.800 -0.086 0.000 2.141 94 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.242 94 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.242 94 G C 0.172 175.041 174.900 -0.052 0.000 0.982 94 G CA 0.165 45.220 45.100 -0.076 0.000 0.662 94 G HN 0.179 nan 8.290 nan 0.000 0.527 95 V N 0.693 120.580 119.914 -0.046 0.000 2.495 95 V HA 0.619 4.738 4.120 -0.000 0.000 0.298 95 V C 0.622 176.674 176.094 -0.070 0.000 1.031 95 V CA -0.935 61.343 62.300 -0.038 0.000 0.871 95 V CB 1.777 33.594 31.823 -0.010 0.000 0.988 95 V HN 0.407 nan 8.190 nan 0.000 0.432 96 R N 4.778 125.232 120.500 -0.077 0.000 2.229 96 R HA 0.448 4.788 4.340 -0.000 0.000 0.328 96 R C -0.784 175.407 176.300 -0.181 0.000 1.009 96 R CA -0.742 55.288 56.100 -0.116 0.000 0.864 96 R CB 0.717 30.963 30.300 -0.090 0.000 1.085 96 R HN 0.561 nan 8.270 nan 0.000 0.453 97 I N 8.501 128.911 120.570 -0.267 0.000 2.406 97 I HA 0.116 4.285 4.170 -0.000 0.000 0.293 97 I C -1.278 174.547 176.117 -0.488 0.000 1.101 97 I CA -2.399 58.615 61.300 -0.477 0.000 1.334 97 I CB 0.930 38.595 38.000 -0.558 0.000 1.421 97 I HN 0.589 nan 8.210 nan 0.000 0.513 98 P HA -0.006 nan 4.420 nan 0.000 0.240 98 P C 0.036 177.195 177.300 -0.234 0.000 1.190 98 P CA 0.528 63.393 63.100 -0.392 0.000 0.781 98 P CB 0.175 31.525 31.700 -0.583 0.000 0.931 99 F N 0.320 120.127 119.950 -0.238 0.000 2.497 99 F HA 0.806 5.333 4.527 -0.000 0.000 0.331 99 F C -2.748 172.806 175.800 -0.409 0.000 1.060 99 F CA -3.883 54.002 58.000 -0.191 0.000 0.989 99 F CB -0.437 38.479 39.000 -0.140 0.000 1.245 99 F HN -0.334 nan 8.300 nan 0.000 0.486 100 P HA 0.221 nan 4.420 nan 0.000 0.279 100 P C -0.928 176.293 177.300 -0.132 0.000 1.239 100 P CA -0.003 62.748 63.100 -0.582 0.000 0.789 100 P CB 1.612 33.016 31.700 -0.492 0.000 0.933 101 I N 3.870 124.378 120.570 -0.102 0.000 2.406 101 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 101 I C 0.858 177.000 176.117 0.042 0.000 0.999 101 I CA -1.358 59.913 61.300 -0.048 0.000 1.124 101 I CB 1.083 38.969 38.000 -0.191 0.000 1.289 101 I HN 0.299 nan 8.210 nan 0.000 0.441 102 I N 4.485 125.071 120.570 0.027 0.000 2.529 102 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 102 I C 0.752 177.010 176.117 0.235 0.000 1.082 102 I CA -0.177 61.172 61.300 0.081 0.000 1.406 102 I CB 1.135 39.147 38.000 0.021 0.000 1.405 102 I HN 0.695 nan 8.210 nan 0.000 0.548 103 A N 4.513 127.435 122.820 0.170 0.000 2.280 103 A HA 0.316 4.635 4.320 -0.000 0.000 0.320 103 A C -0.237 177.377 177.584 0.049 0.000 1.366 103 A CA -0.325 51.776 52.037 0.106 0.000 0.938 103 A CB 0.155 19.108 19.000 -0.077 0.000 1.157 103 A HN 0.726 nan 8.150 nan 0.000 0.536 104 D N 3.411 123.847 120.400 0.059 0.000 3.068 104 D HA 0.244 4.884 4.640 -0.000 0.000 0.327 104 D C -2.327 173.979 176.300 0.010 0.000 1.361 104 D CA -1.649 52.368 54.000 0.028 0.000 0.877 104 D CB 0.617 41.436 40.800 0.033 0.000 1.088 104 D HN 0.322 nan 8.370 nan 0.000 0.489 105 P HA 0.042 nan 4.420 nan 0.000 0.269 105 P C 0.144 177.438 177.300 -0.011 0.000 1.209 105 P CA 0.290 63.385 63.100 -0.008 0.000 0.776 105 P CB 1.338 33.036 31.700 -0.003 0.000 0.876 106 Q N 1.202 120.989 119.800 -0.022 0.000 3.148 106 Q HA -0.171 4.169 4.340 -0.000 0.000 0.170 106 Q C 1.171 177.159 176.000 -0.020 0.000 0.743 106 Q CA 1.780 57.570 55.803 -0.021 0.000 1.127 106 Q CB -2.577 26.153 28.738 -0.012 0.000 0.919 106 Q HN 0.971 nan 8.270 nan 0.000 1.094 107 G N -0.287 108.503 108.800 -0.016 0.000 2.179 107 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 107 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 107 G C 0.766 175.667 174.900 0.001 0.000 1.010 107 G CA 1.586 46.682 45.100 -0.007 0.000 0.736 107 G HN 0.403 nan 8.290 nan 0.000 0.513 108 T N -0.068 114.484 114.554 -0.002 0.000 2.684 108 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 108 T C 2.604 177.301 174.700 -0.005 0.000 1.036 108 T CA 1.863 63.960 62.100 -0.005 0.000 1.148 108 T CB -0.170 68.694 68.868 -0.007 0.000 0.863 108 T HN 0.348 nan 8.240 nan 0.000 0.436 109 V N 1.802 121.716 119.914 0.001 0.000 2.270 109 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 109 V C 2.943 179.043 176.094 0.011 0.000 1.043 109 V CA 1.635 63.935 62.300 -0.000 0.000 1.014 109 V CB -1.382 30.451 31.823 0.016 0.000 0.645 109 V HN 0.535 nan 8.190 nan 0.000 0.447 110 A N 0.051 122.892 122.820 0.035 0.000 1.927 110 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 110 A C 2.384 180.018 177.584 0.083 0.000 1.185 110 A CA 2.360 54.441 52.037 0.073 0.000 0.639 110 A CB -0.559 18.481 19.000 0.066 0.000 0.820 110 A HN 0.543 nan 8.150 nan 0.000 0.451 111 R N -1.637 118.891 120.500 0.046 0.000 2.062 111 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 111 R C 2.479 178.795 176.300 0.027 0.000 1.136 111 R CA 1.447 57.571 56.100 0.040 0.000 0.948 111 R CB -0.325 29.984 30.300 0.016 0.000 0.845 111 R HN 0.423 nan 8.270 nan 0.000 0.430 112 R N 1.336 121.832 120.500 -0.008 0.000 2.117 112 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 112 R C 1.696 177.968 176.300 -0.047 0.000 1.143 112 R CA 1.512 57.584 56.100 -0.047 0.000 0.968 112 R CB -0.451 29.792 30.300 -0.095 0.000 0.863 112 R HN 0.229 nan 8.270 nan 0.000 0.444 113 L N -0.796 120.415 121.223 -0.021 0.000 2.592 113 L HA 0.300 4.640 4.340 -0.000 0.000 0.227 113 L C 0.799 177.866 176.870 0.328 0.000 1.127 113 L CA 0.244 55.109 54.840 0.042 0.000 0.884 113 L CB -0.098 41.864 42.059 -0.162 0.000 1.065 113 L HN 0.485 nan 8.230 nan 0.000 0.457 114 G N 1.146 110.084 108.800 0.230 0.000 2.338 114 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 114 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 114 G C 0.544 175.709 174.900 0.441 0.000 1.040 114 G CA 0.181 45.437 45.100 0.260 0.000 1.004 114 G HN 0.387 nan 8.290 nan 0.000 0.509 115 L N -1.241 120.217 121.223 0.391 0.000 2.585 115 L HA 0.326 4.666 4.340 -0.000 0.000 0.226 115 L C 1.294 178.356 176.870 0.320 0.000 1.113 115 L CA 0.104 55.190 54.840 0.409 0.000 0.876 115 L CB 0.170 42.417 42.059 0.314 0.000 1.072 115 L HN 0.271 nan 8.230 nan 0.000 0.468 116 L N 0.341 121.746 121.223 0.304 0.000 2.259 116 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 116 L C 0.201 177.267 176.870 0.327 0.000 1.051 116 L CA -0.173 54.808 54.840 0.235 0.000 0.824 116 L CB 0.463 42.594 42.059 0.121 0.000 1.206 116 L HN 0.166 nan 8.230 nan 0.000 0.429 117 H N 1.149 120.253 119.070 0.057 0.000 2.889 117 H HA 0.327 4.883 4.556 -0.000 0.000 0.279 117 H C 0.885 176.226 175.328 0.022 0.000 1.553 117 H CA -0.534 55.529 56.048 0.025 0.000 1.593 117 H CB 1.430 31.206 29.762 0.022 0.000 1.718 117 H HN 0.642 nan 8.280 nan 0.000 0.901 118 A N 0.237 123.141 122.820 0.140 0.000 2.015 118 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 118 A C 1.911 179.544 177.584 0.081 0.000 1.163 118 A CA 1.286 53.367 52.037 0.073 0.000 0.646 118 A CB -0.511 18.513 19.000 0.039 0.000 0.806 118 A HN 0.741 nan 8.150 nan 0.000 0.448 119 E N -0.500 119.764 120.200 0.107 0.000 2.160 119 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 119 E C 0.277 176.925 176.600 0.081 0.000 0.991 119 E CA 1.067 57.519 56.400 0.085 0.000 0.810 119 E CB 0.010 29.762 29.700 0.087 0.000 0.742 119 E HN 0.441 nan 8.360 nan 0.000 0.466 120 S N -2.711 113.045 115.700 0.093 0.000 2.560 120 S HA 0.458 4.928 4.470 -0.000 0.000 0.283 120 S C -0.546 174.097 174.600 0.072 0.000 1.141 120 S CA -0.166 58.087 58.200 0.087 0.000 0.902 120 S CB 1.607 64.881 63.200 0.123 0.000 1.104 120 S HN 0.037 nan 8.310 nan 0.000 0.454 121 A N 2.512 125.356 122.820 0.041 0.000 2.267 121 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 121 A C 1.693 179.260 177.584 -0.028 0.000 1.192 121 A CA 1.239 53.285 52.037 0.016 0.000 0.851 121 A CB -0.557 18.447 19.000 0.008 0.000 0.881 121 A HN 1.132 nan 8.150 nan 0.000 0.494 122 T N -3.468 111.048 114.554 -0.064 0.000 3.042 122 T HA 0.190 4.540 4.350 -0.000 0.000 0.245 122 T C 0.642 175.059 174.700 -0.472 0.000 1.029 122 T CA 0.274 62.222 62.100 -0.253 0.000 1.120 122 T CB -0.183 68.508 68.868 -0.295 0.000 0.917 122 T HN 0.425 nan 8.240 nan 0.000 0.467 123 H N 2.125 121.202 119.070 0.012 0.000 2.572 123 H HA 0.459 5.015 4.556 -0.000 0.000 0.359 123 H C -0.003 175.338 175.328 0.023 0.000 1.134 123 H CA -0.520 55.529 56.048 0.002 0.000 1.187 123 H CB 1.787 31.540 29.762 -0.014 0.000 1.597 123 H HN 0.358 nan 8.280 nan 0.000 0.524 124 T N -0.504 114.125 114.554 0.125 0.000 2.898 124 T HA 0.296 4.646 4.350 -0.000 0.000 0.301 124 T C 1.186 175.950 174.700 0.107 0.000 1.049 124 T CA -0.714 61.453 62.100 0.112 0.000 1.095 124 T CB 0.514 69.447 68.868 0.107 0.000 0.976 124 T HN 0.390 nan 8.240 nan 0.000 0.539 125 V N 1.126 121.081 119.914 0.068 0.000 3.851 125 V HA 0.448 4.568 4.120 -0.000 0.000 0.268 125 V C 0.634 176.806 176.094 0.129 0.000 0.933 125 V CA -1.058 61.267 62.300 0.042 0.000 0.934 125 V CB -0.264 31.466 31.823 -0.155 0.000 1.231 125 V HN 0.907 nan 8.190 nan 0.000 0.412 126 R N 0.802 121.399 120.500 0.163 0.000 2.522 126 R HA 0.539 4.879 4.340 -0.000 0.000 0.290 126 R C 0.145 176.552 176.300 0.178 0.000 1.216 126 R CA 0.173 56.403 56.100 0.218 0.000 1.250 126 R CB 0.670 31.113 30.300 0.238 0.000 1.143 126 R HN 1.008 nan 8.270 nan 0.000 0.553 127 G N 0.785 109.671 108.800 0.144 0.000 2.412 127 G HA2 0.500 4.460 3.960 -0.000 0.000 0.318 127 G HA3 0.500 4.460 3.960 -0.000 0.000 0.318 127 G C -0.755 174.149 174.900 0.007 0.000 1.146 127 G CA -0.332 44.734 45.100 -0.055 0.000 0.882 127 G HN 0.227 nan 8.290 nan 0.000 0.501 128 V N 1.090 120.864 119.914 -0.233 0.000 2.569 128 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 128 V C -1.280 174.657 176.094 -0.263 0.000 1.044 128 V CA -0.648 61.611 62.300 -0.068 0.000 0.874 128 V CB 1.346 33.145 31.823 -0.039 0.000 1.002 128 V HN 0.591 nan 8.190 nan 0.000 0.424 129 F N 4.813 124.752 119.950 -0.019 0.000 2.449 129 F HA 0.619 5.146 4.527 -0.000 0.000 0.342 129 F C -0.004 175.729 175.800 -0.111 0.000 1.127 129 F CA -0.834 57.149 58.000 -0.030 0.000 0.975 129 F CB 1.753 40.797 39.000 0.072 0.000 1.146 129 F HN 0.211 nan 8.300 nan 0.000 0.444 130 I N 5.047 125.637 120.570 0.034 0.000 2.312 130 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 130 I C -0.424 175.578 176.117 -0.191 0.000 1.008 130 I CA -0.632 60.647 61.300 -0.035 0.000 1.226 130 I CB 0.999 39.048 38.000 0.081 0.000 1.371 130 I HN 0.179 nan 8.210 nan 0.000 0.468 131 V N 6.031 125.637 119.914 -0.513 0.000 2.487 131 V HA 0.245 4.364 4.120 -0.000 0.000 0.298 131 V C -0.048 175.551 176.094 -0.825 0.000 1.028 131 V CA -0.809 61.049 62.300 -0.737 0.000 0.860 131 V CB 2.082 33.128 31.823 -1.294 0.000 0.991 131 V HN 0.792 nan 8.190 nan 0.000 0.427 132 D N 4.267 124.042 120.400 -1.042 0.000 2.398 132 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 132 D C 1.261 177.011 176.300 -0.917 0.000 1.227 132 D CA 0.006 52.926 54.000 -1.800 0.000 0.980 132 D CB 1.163 40.900 40.800 -1.771 0.000 1.106 132 D HN 0.497 nan 8.370 nan 0.000 0.493 133 A N -0.139 122.205 122.820 -0.794 0.000 2.131 133 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 133 A C 1.884 179.403 177.584 -0.108 0.000 1.158 133 A CA 1.027 52.960 52.037 -0.173 0.000 0.665 133 A CB -0.609 18.426 19.000 0.059 0.000 0.795 133 A HN 0.549 nan 8.150 nan 0.000 0.460 134 R N -1.422 118.966 120.500 -0.186 0.000 2.334 134 R HA 0.250 4.590 4.340 -0.000 0.000 0.220 134 R C 1.193 177.453 176.300 -0.067 0.000 0.917 134 R CA 0.452 56.496 56.100 -0.092 0.000 1.073 134 R CB -0.024 30.221 30.300 -0.093 0.000 1.056 134 R HN 0.600 nan 8.270 nan 0.000 0.506 135 G N 0.944 109.688 108.800 -0.093 0.000 2.153 135 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 135 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 135 G C 0.086 174.970 174.900 -0.026 0.000 0.994 135 G CA 0.116 45.214 45.100 -0.004 0.000 0.698 135 G HN 0.160 nan 8.290 nan 0.000 0.521 136 V N 1.373 121.205 119.914 -0.136 0.000 2.481 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 136 V C 1.133 177.145 176.094 -0.137 0.000 1.042 136 V CA -0.835 61.408 62.300 -0.096 0.000 0.928 136 V CB 1.694 33.455 31.823 -0.105 0.000 0.986 136 V HN 0.307 nan 8.190 nan 0.000 0.462 137 I N 5.858 126.419 120.570 -0.015 0.000 2.533 137 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 137 I C 1.215 177.320 176.117 -0.020 0.000 1.109 137 I CA -0.013 61.302 61.300 0.026 0.000 1.412 137 I CB 0.495 38.599 38.000 0.173 0.000 1.396 137 I HN 0.619 nan 8.210 nan 0.000 0.543 138 R N 3.326 123.798 120.500 -0.048 0.000 2.250 138 R HA 0.295 4.635 4.340 -0.000 0.000 0.194 138 R C -0.065 176.250 176.300 0.025 0.000 0.927 138 R CA 0.413 56.500 56.100 -0.021 0.000 1.052 138 R CB 0.482 30.765 30.300 -0.028 0.000 1.055 138 R HN 0.565 nan 8.270 nan 0.000 0.537 139 T N 0.607 115.177 114.554 0.025 0.000 2.886 139 T HA 0.539 4.889 4.350 -0.000 0.000 0.330 139 T C -0.968 173.702 174.700 -0.050 0.000 1.488 139 T CA -0.557 61.550 62.100 0.012 0.000 1.054 139 T CB 2.490 71.377 68.868 0.032 0.000 1.348 139 T HN -0.127 nan 8.240 nan 0.000 0.489 140 M N 2.892 122.431 119.600 -0.102 0.000 2.326 140 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 140 M C -1.627 174.524 176.300 -0.249 0.000 1.081 140 M CA -0.656 54.450 55.300 -0.324 0.000 0.919 140 M CB 2.181 34.580 32.600 -0.336 0.000 1.634 140 M HN 0.299 nan 8.290 nan 0.000 0.451 141 L N 2.736 123.736 121.223 -0.373 0.000 2.386 141 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 141 L C -1.641 175.076 176.870 -0.255 0.000 0.993 141 L CA -0.794 53.975 54.840 -0.118 0.000 0.819 141 L CB 1.819 43.930 42.059 0.085 0.000 1.294 141 L HN 0.601 nan 8.230 nan 0.000 0.414 142 Y N 1.743 122.103 120.300 0.100 0.000 2.376 142 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 142 Y C -0.646 175.322 175.900 0.114 0.000 0.970 142 Y CA -0.528 57.628 58.100 0.094 0.000 1.248 142 Y CB 1.156 39.658 38.460 0.071 0.000 1.117 142 Y HN 0.317 nan 8.280 nan 0.000 0.476 143 Y N 4.918 125.274 120.300 0.093 0.000 2.419 143 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 143 Y C -2.039 173.901 175.900 0.067 0.000 1.162 143 Y CA -2.565 55.581 58.100 0.076 0.000 1.174 143 Y CB 1.279 39.777 38.460 0.064 0.000 1.228 143 Y HN 0.348 nan 8.280 nan 0.000 0.473 144 P HA 0.104 nan 4.420 nan 0.000 0.282 144 P C 0.237 177.620 177.300 0.138 0.000 1.287 144 P CA -0.305 62.865 63.100 0.117 0.000 0.792 144 P CB 1.000 32.745 31.700 0.075 0.000 1.163 145 M N 0.197 119.858 119.600 0.102 0.000 2.117 145 M HA -0.128 4.351 4.480 -0.000 0.000 0.262 145 M C 1.813 178.172 176.300 0.097 0.000 1.065 145 M CA 1.927 57.286 55.300 0.097 0.000 1.114 145 M CB -1.679 30.962 32.600 0.067 0.000 1.361 145 M HN 0.477 nan 8.290 nan 0.000 0.408 146 E N 0.299 120.550 120.200 0.085 0.000 2.418 146 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 146 E C 0.599 177.257 176.600 0.097 0.000 1.026 146 E CA 0.421 56.868 56.400 0.077 0.000 0.862 146 E CB -0.067 29.668 29.700 0.058 0.000 0.799 146 E HN 0.412 nan 8.360 nan 0.000 0.518 147 L N 1.875 123.179 121.223 0.135 0.000 2.319 147 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 147 L C 0.139 177.136 176.870 0.211 0.000 1.005 147 L CA -0.656 54.289 54.840 0.176 0.000 0.828 147 L CB 1.624 43.808 42.059 0.208 0.000 1.227 147 L HN 0.031 nan 8.230 nan 0.000 0.415 148 G N 3.969 112.854 108.800 0.141 0.000 2.467 148 G HA2 0.334 4.294 3.960 -0.000 0.000 0.257 148 G HA3 0.334 4.294 3.960 -0.000 0.000 0.257 148 G C -0.028 174.872 174.900 0.001 0.000 1.227 148 G CA -0.431 44.718 45.100 0.082 0.000 0.835 148 G HN 0.630 nan 8.290 nan 0.000 0.556 149 R N -0.428 119.952 120.500 -0.200 0.000 2.726 149 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 149 R C -0.298 175.828 176.300 -0.290 0.000 1.097 149 R CA -0.640 55.162 56.100 -0.497 0.000 1.198 149 R CB 0.603 30.487 30.300 -0.694 0.000 1.114 149 R HN 0.344 nan 8.270 nan 0.000 0.550 150 L N 2.413 123.473 121.223 -0.272 0.000 2.321 150 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 150 L C 0.448 177.163 176.870 -0.259 0.000 1.050 150 L CA 0.111 54.847 54.840 -0.174 0.000 0.893 150 L CB 1.319 43.345 42.059 -0.055 0.000 1.272 150 L HN 0.528 nan 8.230 nan 0.000 0.435 151 V N 2.972 122.663 119.914 -0.371 0.000 2.469 151 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 151 V C 1.647 177.548 176.094 -0.322 0.000 1.064 151 V CA 1.911 63.915 62.300 -0.494 0.000 1.066 151 V CB -0.608 30.771 31.823 -0.740 0.000 0.667 151 V HN 0.747 nan 8.190 nan 0.000 0.461 152 D N -0.260 119.994 120.400 -0.243 0.000 2.263 152 D HA -0.170 4.469 4.640 -0.000 0.000 0.208 152 D C 2.166 178.359 176.300 -0.178 0.000 0.971 152 D CA 1.255 55.123 54.000 -0.220 0.000 0.867 152 D CB 0.066 40.798 40.800 -0.113 0.000 0.929 152 D HN 0.543 nan 8.370 nan 0.000 0.492 153 E N 1.084 121.212 120.200 -0.121 0.000 2.152 153 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 153 E C 2.091 178.652 176.600 -0.065 0.000 0.983 153 E CA 0.518 56.883 56.400 -0.057 0.000 0.818 153 E CB -0.271 29.422 29.700 -0.013 0.000 0.758 153 E HN 0.283 nan 8.360 nan 0.000 0.467 154 I N 0.140 120.655 120.570 -0.093 0.000 2.315 154 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 154 I C 2.240 178.314 176.117 -0.072 0.000 1.117 154 I CA 0.765 62.055 61.300 -0.016 0.000 1.404 154 I CB -0.249 37.789 38.000 0.063 0.000 1.071 154 I HN 0.149 nan 8.210 nan 0.000 0.419 155 L N 0.337 121.366 121.223 -0.323 0.000 2.093 155 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 155 L C 2.812 179.409 176.870 -0.456 0.000 1.085 155 L CA 1.192 55.593 54.840 -0.732 0.000 0.755 155 L CB -0.470 40.742 42.059 -1.410 0.000 0.904 155 L HN 0.205 nan 8.230 nan 0.000 0.435 156 R N 0.526 120.907 120.500 -0.197 0.000 2.075 156 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 156 R C 2.293 178.634 176.300 0.069 0.000 1.126 156 R CA 1.372 57.525 56.100 0.088 0.000 0.963 156 R CB -0.191 30.181 30.300 0.121 0.000 0.858 156 R HN 0.296 nan 8.270 nan 0.000 0.435 157 I N 0.810 121.391 120.570 0.018 0.000 2.127 157 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 157 I C 2.459 178.581 176.117 0.007 0.000 1.075 157 I CA 1.623 62.944 61.300 0.035 0.000 1.334 157 I CB -0.441 37.587 38.000 0.047 0.000 1.040 157 I HN 0.140 nan 8.210 nan 0.000 0.405 158 V N -0.456 119.435 119.914 -0.038 0.000 2.332 158 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 158 V C 2.532 178.465 176.094 -0.268 0.000 1.055 158 V CA 2.128 64.328 62.300 -0.168 0.000 1.038 158 V CB -0.952 30.771 31.823 -0.167 0.000 0.651 158 V HN 0.296 nan 8.190 nan 0.000 0.450 159 K N 1.866 122.191 120.400 -0.126 0.000 2.026 159 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 159 K C 2.168 178.729 176.600 -0.065 0.000 1.048 159 K CA 2.101 58.362 56.287 -0.043 0.000 0.929 159 K CB -1.125 31.501 32.500 0.211 0.000 0.713 159 K HN 0.552 nan 8.250 nan 0.000 0.439 160 A N 0.293 123.097 122.820 -0.026 0.000 1.902 160 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 160 A C 2.061 179.543 177.584 -0.169 0.000 1.181 160 A CA 1.518 53.459 52.037 -0.161 0.000 0.623 160 A CB -0.676 18.285 19.000 -0.066 0.000 0.818 160 A HN 0.291 nan 8.150 nan 0.000 0.443 161 L N -0.213 120.962 121.223 -0.080 0.000 2.046 161 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 161 L C 2.360 179.229 176.870 -0.001 0.000 1.077 161 L CA 1.979 56.829 54.840 0.017 0.000 0.747 161 L CB -0.632 41.544 42.059 0.194 0.000 0.896 161 L HN 0.351 nan 8.230 nan 0.000 0.432 162 K N -0.999 119.294 120.400 -0.179 0.000 2.097 162 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 162 K C 2.093 178.638 176.600 -0.091 0.000 1.050 162 K CA 0.974 57.156 56.287 -0.176 0.000 0.938 162 K CB -0.165 32.114 32.500 -0.369 0.000 0.718 162 K HN 0.247 nan 8.250 nan 0.000 0.442 163 L N -0.209 120.932 121.223 -0.136 0.000 2.056 163 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 163 L C 2.493 179.285 176.870 -0.130 0.000 1.078 163 L CA 1.348 56.101 54.840 -0.145 0.000 0.749 163 L CB -0.725 41.181 42.059 -0.257 0.000 0.901 163 L HN 0.357 nan 8.230 nan 0.000 0.433 164 G N -0.509 108.206 108.800 -0.143 0.000 2.422 164 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 164 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 164 G C 1.080 175.962 174.900 -0.031 0.000 1.146 164 G CA 0.821 45.859 45.100 -0.103 0.000 0.769 164 G HN 0.288 nan 8.290 nan 0.000 0.547 165 D N 0.775 121.183 120.400 0.013 0.000 2.078 165 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 165 D C 3.059 179.381 176.300 0.036 0.000 0.990 165 D CA 1.785 55.818 54.000 0.055 0.000 0.827 165 D CB -0.438 40.443 40.800 0.135 0.000 0.975 165 D HN 0.429 nan 8.370 nan 0.000 0.451 166 S N -0.071 115.643 115.700 0.025 0.000 2.368 166 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 166 S C 1.730 176.337 174.600 0.012 0.000 1.029 166 S CA 0.610 58.822 58.200 0.021 0.000 0.988 166 S CB -0.356 62.852 63.200 0.013 0.000 0.838 166 S HN 0.077 nan 8.310 nan 0.000 0.462 167 L N 1.207 122.426 121.223 -0.006 0.000 2.591 167 L HA 0.362 4.702 4.340 -0.000 0.000 0.228 167 L C 0.606 177.478 176.870 0.003 0.000 1.133 167 L CA 0.343 55.183 54.840 -0.001 0.000 0.880 167 L CB -1.244 40.805 42.059 -0.017 0.000 1.033 167 L HN 0.285 nan 8.230 nan 0.000 0.450 168 K N 0.876 121.276 120.400 -0.000 0.000 3.419 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.272 168 K C -0.299 176.294 176.600 -0.013 0.000 0.973 168 K CA 0.424 56.713 56.287 0.003 0.000 0.749 168 K CB -0.899 31.613 32.500 0.020 0.000 1.403 168 K HN 0.200 nan 8.250 nan 0.000 0.456 169 R N -0.586 119.891 120.500 -0.039 0.000 2.740 169 R HA 0.608 4.948 4.340 -0.000 0.000 0.273 169 R C -0.591 175.660 176.300 -0.081 0.000 0.998 169 R CA -0.519 55.546 56.100 -0.058 0.000 0.900 169 R CB 1.871 32.131 30.300 -0.067 0.000 1.223 169 R HN 0.242 nan 8.270 nan 0.000 0.466 170 A N 1.386 124.159 122.820 -0.078 0.000 2.302 170 A HA 0.579 4.899 4.320 -0.000 0.000 0.285 170 A C -0.293 177.211 177.584 -0.133 0.000 1.105 170 A CA -0.491 51.493 52.037 -0.088 0.000 0.816 170 A CB 0.877 19.835 19.000 -0.071 0.000 1.067 170 A HN 0.317 nan 8.150 nan 0.000 0.489 171 V N 4.024 123.847 119.914 -0.152 0.000 2.398 171 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 171 V C -1.785 174.259 176.094 -0.083 0.000 1.026 171 V CA -1.148 61.025 62.300 -0.212 0.000 0.868 171 V CB 1.198 32.849 31.823 -0.287 0.000 0.982 171 V HN 0.941 nan 8.190 nan 0.000 0.443 172 P HA 0.276 nan 4.420 nan 0.000 0.272 172 P C -0.334 177.019 177.300 0.089 0.000 1.230 172 P CA -0.233 62.887 63.100 0.033 0.000 0.788 172 P CB 0.939 32.678 31.700 0.064 0.000 0.949 173 A N 2.072 124.923 122.820 0.051 0.000 2.540 173 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 173 A C 0.776 178.407 177.584 0.080 0.000 1.061 173 A CA 0.474 52.545 52.037 0.057 0.000 0.758 173 A CB -0.763 18.255 19.000 0.030 0.000 0.991 173 A HN 0.725 nan 8.150 nan 0.000 0.502 174 D N -0.792 119.660 120.400 0.086 0.000 3.077 174 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 174 D C -0.207 176.142 176.300 0.081 0.000 1.125 174 D CA 1.533 55.571 54.000 0.065 0.000 0.970 174 D CB -1.870 38.942 40.800 0.020 0.000 1.110 174 D HN 0.795 nan 8.370 nan 0.000 0.419 175 W N 3.025 124.311 121.300 -0.022 0.000 2.231 175 W HA 0.156 4.815 4.660 -0.000 0.000 0.341 175 W C -1.328 175.180 176.519 -0.019 0.000 1.298 175 W CA -0.534 56.796 57.345 -0.024 0.000 1.266 175 W CB 0.467 29.915 29.460 -0.020 0.000 1.172 175 W HN -0.114 nan 8.180 nan 0.000 0.568 176 P HA -0.011 nan 4.420 nan 0.000 0.255 176 P C -0.531 176.368 177.300 -0.669 0.000 1.301 176 P CA 0.710 62.867 63.100 -1.573 0.000 0.817 176 P CB 0.245 30.900 31.700 -1.742 0.000 1.259 177 N N 0.941 119.436 118.700 -0.343 0.000 2.806 177 N HA 0.062 4.802 4.740 -0.000 0.000 0.315 177 N C -0.140 175.306 175.510 -0.106 0.000 1.738 177 N CA -0.176 52.755 53.050 -0.198 0.000 0.993 177 N CB -0.065 38.329 38.487 -0.156 0.000 1.324 177 N HN 0.224 nan 8.380 nan 0.000 0.493 178 N N 1.541 120.196 118.700 -0.076 0.000 2.513 178 N HA -0.018 4.722 4.740 -0.000 0.000 0.268 178 N C 1.026 176.501 175.510 -0.057 0.000 1.180 178 N CA 0.121 53.153 53.050 -0.029 0.000 0.948 178 N CB 1.295 39.791 38.487 0.016 0.000 1.083 178 N HN 0.286 nan 8.380 nan 0.000 0.455 179 E N 3.515 123.687 120.200 -0.046 0.000 2.338 179 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 179 E C 1.171 177.726 176.600 -0.076 0.000 1.007 179 E CA 0.647 57.015 56.400 -0.053 0.000 0.849 179 E CB 0.242 29.921 29.700 -0.035 0.000 0.774 179 E HN 0.571 nan 8.360 nan 0.000 0.506 180 I N 1.636 122.146 120.570 -0.099 0.000 2.499 180 I HA -0.021 4.149 4.170 -0.000 0.000 0.243 180 I C 2.513 178.450 176.117 -0.301 0.000 1.085 180 I CA 0.803 61.999 61.300 -0.173 0.000 1.422 180 I CB -0.518 37.393 38.000 -0.150 0.000 1.165 180 I HN 0.163 nan 8.210 nan 0.000 0.440 181 I N -1.949 118.410 120.570 -0.353 0.000 3.936 181 I HA 0.521 4.690 4.170 -0.000 0.000 0.330 181 I C 1.239 177.245 176.117 -0.186 0.000 1.509 181 I CA 0.180 61.189 61.300 -0.485 0.000 1.126 181 I CB 0.169 37.526 38.000 -1.073 0.000 1.115 181 I HN 0.271 nan 8.210 nan 0.000 0.424 182 G N 3.916 112.648 108.800 -0.115 0.000 2.686 182 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.329 182 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.329 182 G C 0.660 175.523 174.900 -0.062 0.000 1.187 182 G CA 0.977 46.030 45.100 -0.078 0.000 0.965 182 G HN 0.755 nan 8.290 nan 0.000 0.549 183 E N 1.576 121.769 120.200 -0.012 0.000 2.476 183 E HA 0.450 4.800 4.350 -0.000 0.000 0.196 183 E C 1.271 178.131 176.600 0.433 0.000 1.029 183 E CA 0.151 56.592 56.400 0.067 0.000 0.896 183 E CB 0.253 29.933 29.700 -0.033 0.000 1.012 183 E HN 0.814 nan 8.360 nan 0.000 0.475 184 G N 1.448 110.414 108.800 0.276 0.000 2.614 184 G HA2 0.338 4.298 3.960 -0.000 0.000 0.239 184 G HA3 0.338 4.298 3.960 -0.000 0.000 0.239 184 G C -0.426 174.648 174.900 0.290 0.000 1.240 184 G CA -0.369 44.925 45.100 0.322 0.000 0.842 184 G HN 0.110 nan 8.290 nan 0.000 0.584 185 L N 0.508 121.876 121.223 0.241 0.000 2.362 185 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 185 L C 0.012 176.965 176.870 0.138 0.000 1.002 185 L CA -0.830 54.050 54.840 0.066 0.000 0.818 185 L CB 2.166 44.203 42.059 -0.038 0.000 1.298 185 L HN 0.344 nan 8.230 nan 0.000 0.420 186 I N 2.350 122.953 120.570 0.055 0.000 2.428 186 I HA 0.174 4.343 4.170 -0.000 0.000 0.289 186 I C -0.100 176.009 176.117 -0.013 0.000 1.019 186 I CA -0.585 60.757 61.300 0.070 0.000 1.351 186 I CB 1.665 39.650 38.000 -0.025 0.000 1.412 186 I HN 0.205 nan 8.210 nan 0.000 0.513 187 V N 7.970 127.851 119.914 -0.055 0.000 2.498 187 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 187 V C -2.045 174.005 176.094 -0.073 0.000 1.048 187 V CA -1.625 60.582 62.300 -0.156 0.000 0.967 187 V CB 0.696 32.251 31.823 -0.446 0.000 0.988 187 V HN 0.610 nan 8.190 nan 0.000 0.473 188 P HA 0.065 nan 4.420 nan 0.000 0.261 188 P C -2.278 175.049 177.300 0.045 0.000 1.183 188 P CA -0.494 62.607 63.100 0.002 0.000 0.761 188 P CB -0.191 31.515 31.700 0.010 0.000 0.785 189 P HA 0.133 nan 4.420 nan 0.000 0.268 189 P C -2.474 174.963 177.300 0.229 0.000 1.204 189 P CA -1.160 62.047 63.100 0.178 0.000 0.768 189 P CB -0.416 31.392 31.700 0.179 0.000 0.842 190 P HA 0.027 nan 4.420 nan 0.000 0.267 190 P C 0.836 178.294 177.300 0.265 0.000 1.200 190 P CA 0.354 63.620 63.100 0.275 0.000 0.772 190 P CB 0.078 31.975 31.700 0.328 0.000 0.855 191 T N -3.166 111.471 114.554 0.139 0.000 3.040 191 T HA 0.218 4.568 4.350 -0.000 0.000 0.266 191 T C 0.427 175.151 174.700 0.040 0.000 1.005 191 T CA -0.054 62.109 62.100 0.106 0.000 0.906 191 T CB -0.398 68.516 68.868 0.076 0.000 1.082 191 T HN 0.542 nan 8.240 nan 0.000 0.531 192 T N -1.646 112.907 114.554 -0.001 0.000 2.883 192 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 192 T C 0.482 175.101 174.700 -0.135 0.000 1.117 192 T CA -0.816 61.253 62.100 -0.052 0.000 1.006 192 T CB 2.382 71.233 68.868 -0.027 0.000 1.191 192 T HN -0.046 nan 8.240 nan 0.000 0.508 193 E N 0.297 120.408 120.200 -0.149 0.000 2.077 193 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 193 E C 1.114 177.620 176.600 -0.156 0.000 0.989 193 E CA 1.329 57.606 56.400 -0.206 0.000 0.800 193 E CB -0.048 29.562 29.700 -0.149 0.000 0.746 193 E HN 0.617 nan 8.360 nan 0.000 0.452 194 D N 0.598 120.945 120.400 -0.090 0.000 2.144 194 D HA -0.125 4.514 4.640 -0.000 0.000 0.200 194 D C 1.933 178.209 176.300 -0.038 0.000 0.978 194 D CA 0.903 54.869 54.000 -0.056 0.000 0.833 194 D CB -0.105 40.676 40.800 -0.032 0.000 0.961 194 D HN 0.193 nan 8.370 nan 0.000 0.470 195 Q N 0.223 120.004 119.800 -0.030 0.000 2.046 195 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 195 Q C 2.215 178.231 176.000 0.027 0.000 0.975 195 Q CA 1.340 57.151 55.803 0.014 0.000 0.836 195 Q CB -0.099 28.662 28.738 0.038 0.000 0.896 195 Q HN 0.210 nan 8.270 nan 0.000 0.428 196 A N 1.474 124.266 122.820 -0.047 0.000 1.859 196 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 196 A C 2.034 179.620 177.584 0.004 0.000 1.198 196 A CA 1.946 53.958 52.037 -0.042 0.000 0.629 196 A CB -0.718 17.956 19.000 -0.543 0.000 0.830 196 A HN 0.288 nan 8.150 nan 0.000 0.446 197 R N -0.348 120.110 120.500 -0.069 0.000 2.096 197 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 197 R C 2.246 178.556 176.300 0.017 0.000 1.139 197 R CA 1.989 58.074 56.100 -0.025 0.000 0.952 197 R CB -0.559 29.713 30.300 -0.047 0.000 0.854 197 R HN 0.449 nan 8.270 nan 0.000 0.436 198 A N 0.762 123.593 122.820 0.018 0.000 1.877 198 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 198 A C 2.167 179.788 177.584 0.062 0.000 1.186 198 A CA 1.745 53.801 52.037 0.032 0.000 0.620 198 A CB -0.647 18.372 19.000 0.031 0.000 0.822 198 A HN 0.379 nan 8.150 nan 0.000 0.443 199 R N -0.617 119.944 120.500 0.100 0.000 2.117 199 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 199 R C 1.815 178.195 176.300 0.135 0.000 1.143 199 R CA 2.203 58.396 56.100 0.155 0.000 0.968 199 R CB -0.474 29.953 30.300 0.210 0.000 0.863 199 R HN 0.442 nan 8.270 nan 0.000 0.444 200 M N 0.479 120.148 119.600 0.114 0.000 2.492 200 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 200 M C 1.380 177.706 176.300 0.044 0.000 1.090 200 M CA 1.097 56.450 55.300 0.087 0.000 1.110 200 M CB -0.437 32.223 32.600 0.099 0.000 1.407 200 M HN 0.100 nan 8.290 nan 0.000 0.470 201 E N 0.561 120.782 120.200 0.034 0.000 2.033 201 E HA -0.054 4.295 4.350 -0.000 0.000 0.189 201 E C 2.099 178.696 176.600 -0.005 0.000 0.979 201 E CA 1.594 58.000 56.400 0.011 0.000 0.802 201 E CB -0.574 29.131 29.700 0.008 0.000 0.763 201 E HN 0.535 nan 8.360 nan 0.000 0.449 202 S N 0.511 116.208 115.700 -0.005 0.000 2.402 202 S HA -0.123 4.346 4.470 -0.000 0.000 0.233 202 S C 1.833 176.386 174.600 -0.078 0.000 1.030 202 S CA 1.140 59.315 58.200 -0.042 0.000 1.003 202 S CB -0.970 62.204 63.200 -0.044 0.000 0.813 202 S HN 0.393 nan 8.310 nan 0.000 0.477 203 G N 0.902 109.670 108.800 -0.053 0.000 2.379 203 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 203 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 203 G C 0.488 175.295 174.900 -0.154 0.000 1.004 203 G CA 0.809 45.866 45.100 -0.073 0.000 0.921 203 G HN 0.558 nan 8.290 nan 0.000 0.511 204 Q N -1.397 118.236 119.800 -0.279 0.000 2.389 204 Q HA 0.274 4.614 4.340 -0.000 0.000 0.204 204 Q C 0.447 176.071 176.000 -0.627 0.000 0.944 204 Q CA 1.064 56.542 55.803 -0.541 0.000 0.908 204 Q CB 0.118 28.350 28.738 -0.843 0.000 1.002 204 Q HN 0.783 nan 8.270 nan 0.000 0.493 205 Y N -1.663 118.562 120.300 -0.124 0.000 2.605 205 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 205 Y C -0.261 175.433 175.900 -0.342 0.000 1.036 205 Y CA -1.503 56.467 58.100 -0.217 0.000 1.065 205 Y CB 0.978 39.323 38.460 -0.192 0.000 1.288 205 Y HN -0.387 nan 8.280 nan 0.000 0.481 206 R N 0.572 120.821 120.500 -0.419 0.000 2.442 206 R HA 0.446 4.786 4.340 -0.000 0.000 0.291 206 R C -1.217 174.576 176.300 -0.845 0.000 1.069 206 R CA 0.158 55.808 56.100 -0.749 0.000 1.022 206 R CB 0.338 29.901 30.300 -1.228 0.000 0.976 206 R HN 0.662 nan 8.270 nan 0.000 0.443 207 c N 3.870 122.181 118.600 -0.483 0.000 2.783 207 c HA 0.332 4.902 4.570 -0.000 0.000 0.312 207 c C 0.496 174.471 174.090 -0.192 0.000 1.182 207 c CA -0.636 55.533 56.329 -0.266 0.000 1.432 207 c CB 1.328 43.769 42.510 -0.115 0.000 1.933 207 c HN 0.804 nan 8.230 nan 0.000 0.473 208 L N 2.464 123.559 121.223 -0.215 0.000 2.463 208 L HA 0.446 4.786 4.340 -0.000 0.000 0.219 208 L C 0.346 177.000 176.870 -0.360 0.000 1.088 208 L CA 1.463 56.114 54.840 -0.316 0.000 0.849 208 L CB -0.342 41.358 42.059 -0.598 0.000 1.012 208 L HN 0.771 nan 8.230 nan 0.000 0.468 209 D N -3.249 116.896 120.400 -0.426 0.000 2.798 209 D HA -0.005 4.635 4.640 -0.000 0.000 0.265 209 D C 0.518 176.567 176.300 -0.417 0.000 1.223 209 D CA -0.396 53.311 54.000 -0.488 0.000 0.743 209 D CB 0.062 40.308 40.800 -0.923 0.000 1.276 209 D HN 0.003 nan 8.370 nan 0.000 0.421 210 W N 1.582 122.820 121.300 -0.103 0.000 2.313 210 W HA -0.145 4.515 4.660 -0.000 0.000 0.293 210 W C 1.285 177.864 176.519 0.100 0.000 1.216 210 W CA 1.205 58.569 57.345 0.032 0.000 1.223 210 W CB -1.076 28.453 29.460 0.114 0.000 1.138 210 W HN 0.586 nan 8.180 nan 0.000 0.535 211 W N -1.525 119.420 121.300 -0.592 0.000 3.197 211 W HA 0.318 4.978 4.660 -0.000 0.000 0.274 211 W C -0.174 176.264 176.519 -0.135 0.000 1.297 211 W CA -0.654 56.397 57.345 -0.490 0.000 1.662 211 W CB -1.530 27.265 29.460 -1.109 0.000 1.106 211 W HN -0.134 nan 8.180 nan 0.000 0.663 212 F N 2.374 121.995 119.950 -0.548 0.000 2.564 212 F HA 0.468 4.995 4.527 -0.000 0.000 0.368 212 F C -0.917 174.820 175.800 -0.106 0.000 1.127 212 F CA -0.411 57.380 58.000 -0.347 0.000 1.170 212 F CB 0.278 38.820 39.000 -0.763 0.000 1.397 212 F HN -0.324 nan 8.300 nan 0.000 0.493 213 c N 3.019 121.833 118.600 0.356 0.000 2.707 213 c HA 0.734 5.304 4.570 -0.000 0.000 0.313 213 c C -0.951 173.303 174.090 0.274 0.000 1.209 213 c CA -0.660 55.776 56.329 0.180 0.000 1.635 213 c CB 0.990 43.470 42.510 -0.051 0.000 2.206 213 c HN 0.967 nan 8.230 nan 0.000 0.485 214 W N 1.799 123.104 121.300 0.008 0.000 2.988 214 W HA 0.758 5.417 4.660 -0.000 0.000 0.355 214 W C -1.526 175.027 176.519 0.058 0.000 1.233 214 W CA -0.584 56.763 57.345 0.003 0.000 1.176 214 W CB 0.512 30.037 29.460 0.108 0.000 1.477 214 W HN 0.672 nan 8.180 nan 0.000 0.582 215 D N -0.815 119.719 120.400 0.224 0.000 2.812 215 D HA 0.511 5.151 4.640 -0.000 0.000 0.318 215 D C -0.814 175.668 176.300 0.304 0.000 1.234 215 D CA -0.484 53.620 54.000 0.173 0.000 0.989 215 D CB 1.143 42.066 40.800 0.205 0.000 1.442 215 D HN 0.508 nan 8.370 nan 0.000 0.537 216 T N -2.411 112.273 114.554 0.217 0.000 3.466 216 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 216 T C -1.820 172.971 174.700 0.152 0.000 1.640 216 T CA -0.922 61.305 62.100 0.212 0.000 1.631 216 T CB 0.760 69.742 68.868 0.191 0.000 0.928 216 T HN 0.296 nan 8.240 nan 0.000 0.688 217 P HA 0.248 nan 4.420 nan 0.000 0.231 217 P C 0.632 177.986 177.300 0.090 0.000 1.168 217 P CA -0.026 63.133 63.100 0.098 0.000 0.779 217 P CB 0.056 31.805 31.700 0.082 0.000 0.844 218 A N 1.212 124.106 122.820 0.123 0.000 2.425 218 A HA 0.407 4.727 4.320 -0.000 0.000 0.249 218 A C 0.807 178.459 177.584 0.114 0.000 1.084 218 A CA -0.160 51.957 52.037 0.134 0.000 0.781 218 A CB -0.021 19.133 19.000 0.258 0.000 1.019 218 A HN 0.333 nan 8.150 nan 0.000 0.490 219 S N 2.132 117.881 115.700 0.082 0.000 2.593 219 S HA 0.206 4.676 4.470 -0.000 0.000 0.269 219 S C 1.027 175.654 174.600 0.046 0.000 1.334 219 S CA -0.276 57.955 58.200 0.052 0.000 1.015 219 S CB 0.643 63.861 63.200 0.031 0.000 0.912 219 S HN 0.695 nan 8.310 nan 0.000 0.541 220 R N 0.569 121.082 120.500 0.021 0.000 2.120 220 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 220 R C 1.252 177.537 176.300 -0.024 0.000 1.123 220 R CA 1.823 57.921 56.100 -0.003 0.000 0.975 220 R CB -0.502 29.791 30.300 -0.012 0.000 0.866 220 R HN 0.711 nan 8.270 nan 0.000 0.446 221 D N 0.248 120.637 120.400 -0.018 0.000 2.144 221 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 221 D C 1.405 177.680 176.300 -0.041 0.000 0.978 221 D CA 1.038 55.016 54.000 -0.037 0.000 0.833 221 D CB -0.067 40.717 40.800 -0.027 0.000 0.961 221 D HN 0.111 nan 8.370 nan 0.000 0.470 222 D N -0.309 120.094 120.400 0.005 0.000 2.078 222 D HA -0.103 4.536 4.640 -0.000 0.000 0.193 222 D C 2.291 178.618 176.300 0.046 0.000 0.990 222 D CA 0.642 54.672 54.000 0.050 0.000 0.827 222 D CB -0.361 40.513 40.800 0.125 0.000 0.975 222 D HN 0.051 nan 8.370 nan 0.000 0.451 223 V N 1.664 121.601 119.914 0.039 0.000 2.287 223 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 223 V C 2.257 178.205 176.094 -0.242 0.000 1.053 223 V CA 1.810 64.028 62.300 -0.137 0.000 1.027 223 V CB -0.488 31.264 31.823 -0.119 0.000 0.646 223 V HN 0.232 nan 8.190 nan 0.000 0.447 224 E N -0.576 119.520 120.200 -0.175 0.000 2.268 224 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 224 E C 2.197 178.640 176.600 -0.261 0.000 0.995 224 E CA 0.958 57.241 56.400 -0.195 0.000 0.836 224 E CB -0.061 29.558 29.700 -0.136 0.000 0.763 224 E HN 0.697 nan 8.360 nan 0.000 0.491 225 E N 0.859 120.890 120.200 -0.282 0.000 2.072 225 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 225 E C 2.050 178.149 176.600 -0.835 0.000 0.982 225 E CA 0.834 56.958 56.400 -0.460 0.000 0.803 225 E CB 0.011 29.505 29.700 -0.342 0.000 0.755 225 E HN 0.199 nan 8.360 nan 0.000 0.453 226 A N 1.477 123.968 122.820 -0.548 0.000 1.930 226 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 226 A C 2.156 179.516 177.584 -0.373 0.000 1.175 226 A CA 0.961 52.732 52.037 -0.442 0.000 0.627 226 A CB -0.361 18.537 19.000 -0.171 0.000 0.815 226 A HN 0.128 nan 8.150 nan 0.000 0.443 227 R N -0.722 119.563 120.500 -0.358 0.000 2.081 227 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 227 R C 2.414 178.590 176.300 -0.207 0.000 1.131 227 R CA 1.519 57.464 56.100 -0.258 0.000 0.960 227 R CB -0.449 29.708 30.300 -0.239 0.000 0.856 227 R HN 0.622 nan 8.270 nan 0.000 0.436 228 R N 0.302 120.639 120.500 -0.270 0.000 2.105 228 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 228 R C 2.013 178.266 176.300 -0.080 0.000 1.135 228 R CA 1.529 57.514 56.100 -0.191 0.000 0.967 228 R CB -0.289 29.873 30.300 -0.230 0.000 0.861 228 R HN 0.346 nan 8.270 nan 0.000 0.442 229 Y N 0.380 120.616 120.300 -0.107 0.000 2.097 229 Y HA -0.261 4.288 4.550 -0.000 0.000 0.282 229 Y C 2.317 178.158 175.900 -0.098 0.000 1.152 229 Y CA 0.871 58.902 58.100 -0.114 0.000 1.136 229 Y CB -0.161 38.224 38.460 -0.125 0.000 0.975 229 Y HN 0.060 nan 8.280 nan 0.000 0.498 230 L N -0.297 120.967 121.223 0.068 0.000 2.093 230 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 230 L C 2.497 179.357 176.870 -0.016 0.000 1.085 230 L CA 1.155 56.000 54.840 0.008 0.000 0.755 230 L CB -0.556 41.488 42.059 -0.026 0.000 0.904 230 L HN 0.222 nan 8.230 nan 0.000 0.435 231 R N -0.078 120.402 120.500 -0.034 0.000 2.096 231 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 231 R C 2.411 178.697 176.300 -0.022 0.000 1.127 231 R CA 1.235 57.313 56.100 -0.037 0.000 0.968 231 R CB -0.272 29.996 30.300 -0.053 0.000 0.861 231 R HN 0.313 nan 8.270 nan 0.000 0.440 232 R N 0.699 121.193 120.500 -0.010 0.000 2.075 232 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 232 R C 2.144 178.436 176.300 -0.013 0.000 1.126 232 R CA 1.391 57.487 56.100 -0.007 0.000 0.963 232 R CB -0.205 30.098 30.300 0.005 0.000 0.858 232 R HN 0.179 nan 8.270 nan 0.000 0.435 233 A N 0.782 123.593 122.820 -0.014 0.000 1.908 233 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 233 A C 2.289 179.863 177.584 -0.015 0.000 1.181 233 A CA 1.785 53.809 52.037 -0.022 0.000 0.627 233 A CB -0.746 18.241 19.000 -0.023 0.000 0.818 233 A HN 0.540 nan 8.150 nan 0.000 0.445 234 A N -0.836 121.975 122.820 -0.014 0.000 2.167 234 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 234 A C 1.027 178.605 177.584 -0.010 0.000 1.151 234 A CA 0.667 52.697 52.037 -0.012 0.000 0.735 234 A CB -0.232 18.759 19.000 -0.016 0.000 0.802 234 A HN 0.630 nan 8.150 nan 0.000 0.467 235 E N 0.771 120.964 120.200 -0.011 0.000 2.259 235 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 235 E C -0.335 176.264 176.600 -0.003 0.000 1.027 235 E CA -0.592 55.803 56.400 -0.008 0.000 0.838 235 E CB 0.497 30.191 29.700 -0.011 0.000 1.066 235 E HN 0.257 nan 8.360 nan 0.000 0.401 236 K N 6.103 126.504 120.400 0.001 0.000 2.276 236 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 236 K C -2.037 174.567 176.600 0.006 0.000 1.062 236 K CA -1.797 54.495 56.287 0.008 0.000 0.918 236 K CB 0.647 33.155 32.500 0.013 0.000 1.055 236 K HN 0.396 nan 8.250 nan 0.000 0.477 237 P HA -0.059 nan 4.420 nan 0.000 0.262 237 P C -0.022 177.279 177.300 0.001 0.000 1.182 237 P CA 0.066 63.169 63.100 0.004 0.000 0.761 237 P CB 1.267 32.972 31.700 0.009 0.000 0.795 238 A N 3.596 126.413 122.820 -0.006 0.000 1.972 238 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 238 A C 1.121 178.693 177.584 -0.019 0.000 1.169 238 A CA 1.471 53.502 52.037 -0.010 0.000 0.635 238 A CB -0.317 18.675 19.000 -0.012 0.000 0.810 238 A HN 0.441 nan 8.150 nan 0.000 0.446 239 K N 0.094 120.479 120.400 -0.026 0.000 2.426 239 K HA 0.573 4.892 4.320 -0.000 0.000 0.254 239 K C -1.436 175.130 176.600 -0.056 0.000 0.936 239 K CA -0.395 55.860 56.287 -0.052 0.000 0.801 239 K CB 1.351 33.818 32.500 -0.055 0.000 1.139 239 K HN 0.260 nan 8.250 nan 0.000 0.424 240 L N 5.575 126.738 121.223 -0.100 0.000 2.292 240 L HA 0.296 4.636 4.340 -0.000 0.000 0.284 240 L C 1.857 178.640 176.870 -0.145 0.000 1.065 240 L CA -0.446 54.347 54.840 -0.078 0.000 0.806 240 L CB 0.840 42.880 42.059 -0.031 0.000 1.175 240 L HN 0.517 nan 8.230 nan 0.000 0.431 241 L N 2.643 123.851 121.223 -0.024 0.000 2.187 241 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 241 L C 2.291 179.162 176.870 0.001 0.000 1.100 241 L CA 1.447 56.282 54.840 -0.009 0.000 0.765 241 L CB -0.540 41.549 42.059 0.049 0.000 0.904 241 L HN 0.764 nan 8.230 nan 0.000 0.437 242 Y N 0.001 120.326 120.300 0.042 0.000 2.352 242 Y HA -0.158 4.391 4.550 -0.000 0.000 0.292 242 Y C 2.140 178.060 175.900 0.032 0.000 1.136 242 Y CA 0.861 58.990 58.100 0.048 0.000 1.227 242 Y CB -0.730 37.765 38.460 0.059 0.000 0.991 242 Y HN 0.079 nan 8.280 nan 0.000 0.545 243 E N 0.368 120.114 120.200 -0.756 0.000 2.160 243 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 243 E C 1.303 177.790 176.600 -0.188 0.000 0.991 243 E CA 1.520 57.590 56.400 -0.551 0.000 0.810 243 E CB -0.023 29.378 29.700 -0.497 0.000 0.742 243 E HN 0.450 nan 8.360 nan 0.000 0.466 244 E N -0.343 119.780 120.200 -0.128 0.000 2.437 244 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 244 E C -0.156 176.424 176.600 -0.034 0.000 1.029 244 E CA -0.088 56.272 56.400 -0.067 0.000 0.948 244 E CB 0.502 30.162 29.700 -0.066 0.000 1.082 244 E HN 0.181 nan 8.360 nan 0.000 0.456 245 A N 0.000 122.823 122.820 0.005 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.056 52.037 0.032 0.000 0.836 245 A CB 0.000 19.070 19.000 0.117 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486