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 2jfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKPIGVIDS GVGGLTVAKE IMRQLPNETI YYLGDIGRCP YGPRPGEQVK DATA SEQUENCE QYTVEIARKL MEFDIKMLVI ACNTATAVAL EYLQKTLSIS VIGVIEPGAR DATA SEQUENCE TAIMTTRNQN VLVLGTEGTI KSEAYRTHIK RINPHVEVHG VACPGFVPLV DATA SEQUENCE EQMRYSDPTI TSIVIHQTLK RWRNSESDTV ILGCTHYPLL YKPIYDYFGG DATA SEQUENCE KKTVISSGLE TAREVSALLT FSNEHASYTE HPDHRFFATG DTTHITNIIK DATA SEQUENCE EWLNLSVNVE RISVND 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 N N 1.790 120.479 118.700 -0.018 0.000 2.466 2 N HA 0.191 4.933 4.740 0.003 0.000 0.251 2 N C -1.026 174.454 175.510 -0.050 0.000 1.164 2 N CA 0.195 53.228 53.050 -0.027 0.000 0.888 2 N CB 0.273 38.748 38.487 -0.019 0.000 1.177 2 N HN 0.424 nan 8.380 nan 0.000 0.498 3 K N 1.237 121.599 120.400 -0.063 0.000 2.098 3 K HA 0.392 4.714 4.320 0.003 0.000 0.258 3 K C -2.227 174.288 176.600 -0.141 0.000 0.973 3 K CA -1.618 54.608 56.287 -0.103 0.000 0.898 3 K CB 1.159 33.606 32.500 -0.087 0.000 1.057 3 K HN 0.018 nan 8.250 nan 0.000 0.447 4 P HA 0.151 nan 4.420 nan 0.000 0.274 4 P C -0.563 176.628 177.300 -0.182 0.000 1.246 4 P CA -0.132 62.801 63.100 -0.278 0.000 0.795 4 P CB 0.699 31.963 31.700 -0.726 0.000 1.006 5 I N 0.547 121.064 120.570 -0.089 0.000 2.331 5 I HA 0.310 4.481 4.170 0.003 0.000 0.292 5 I C 1.157 177.269 176.117 -0.008 0.000 0.998 5 I CA -0.409 60.865 61.300 -0.043 0.000 1.267 5 I CB 1.269 39.261 38.000 -0.013 0.000 1.386 5 I HN 0.346 nan 8.210 nan 0.000 0.476 6 G N 5.652 114.449 108.800 -0.006 0.000 2.372 6 G HA2 0.529 4.491 3.960 0.003 0.000 0.283 6 G HA3 0.529 4.491 3.960 0.003 0.000 0.283 6 G C -0.761 174.156 174.900 0.028 0.000 1.177 6 G CA -0.208 44.913 45.100 0.034 0.000 0.842 6 G HN 0.374 nan 8.290 nan 0.000 0.503 7 V N 3.892 123.823 119.914 0.030 0.000 2.525 7 V HA 0.445 4.567 4.120 0.003 0.000 0.299 7 V C 0.105 176.093 176.094 -0.178 0.000 1.034 7 V CA -0.634 61.662 62.300 -0.007 0.000 0.863 7 V CB 1.224 33.119 31.823 0.120 0.000 0.999 7 V HN 0.805 nan 8.190 nan 0.000 0.423 8 I N 0.884 121.360 120.570 -0.158 0.000 2.603 8 I HA 0.989 5.160 4.170 0.003 0.000 0.300 8 I C -0.857 175.135 176.117 -0.207 0.000 1.017 8 I CA -0.376 60.792 61.300 -0.220 0.000 1.098 8 I CB 2.198 40.154 38.000 -0.073 0.000 1.279 8 I HN 0.606 nan 8.210 nan 0.000 0.437 9 D N 1.613 121.860 120.400 -0.256 0.000 2.639 9 D HA 0.268 4.910 4.640 0.003 0.000 0.271 9 D C 0.521 176.698 176.300 -0.205 0.000 1.254 9 D CA -0.054 53.854 54.000 -0.154 0.000 0.810 9 D CB 2.195 42.951 40.800 -0.074 0.000 1.351 9 D HN 0.635 nan 8.370 nan 0.000 0.427 10 S N 0.046 115.544 115.700 -0.336 0.000 2.447 10 S HA 0.326 4.797 4.470 0.003 0.000 0.233 10 S C 1.170 175.587 174.600 -0.306 0.000 1.006 10 S CA 1.251 58.993 58.200 -0.763 0.000 0.957 10 S CB 0.071 62.600 63.200 -1.118 0.000 0.773 10 S HN 0.674 nan 8.310 nan 0.000 0.507 11 G N 0.659 109.413 108.800 -0.075 0.000 3.183 11 G HA2 0.262 4.224 3.960 0.003 0.000 0.140 11 G HA3 0.262 4.224 3.960 0.003 0.000 0.140 11 G C 0.620 175.619 174.900 0.164 0.000 1.209 11 G CA 0.149 45.281 45.100 0.053 0.000 1.438 11 G HN 0.846 nan 8.290 nan 0.000 0.700 12 V N -0.195 119.783 119.914 0.105 0.000 3.307 12 V HA 0.411 4.533 4.120 0.003 0.000 0.253 12 V C 2.442 178.562 176.094 0.044 0.000 1.149 12 V CA 2.039 64.339 62.300 -0.001 0.000 1.112 12 V CB -0.196 31.456 31.823 -0.285 0.000 0.777 12 V HN 1.021 nan 8.190 nan 0.000 0.464 13 G N 1.511 110.297 108.800 -0.023 0.000 2.469 13 G HA2 -0.185 3.776 3.960 0.003 0.000 0.219 13 G HA3 -0.185 3.776 3.960 0.003 0.000 0.219 13 G C 1.543 176.495 174.900 0.086 0.000 1.150 13 G CA 0.979 45.958 45.100 -0.203 0.000 0.763 13 G HN 0.809 nan 8.290 nan 0.000 0.561 14 G N 0.672 109.607 108.800 0.224 0.000 2.501 14 G HA2 -0.113 3.849 3.960 0.003 0.000 0.220 14 G HA3 -0.113 3.849 3.960 0.003 0.000 0.220 14 G C 1.658 176.738 174.900 0.300 0.000 1.114 14 G CA 0.534 45.821 45.100 0.312 0.000 0.757 14 G HN 0.466 nan 8.290 nan 0.000 0.559 15 L N 1.238 122.552 121.223 0.153 0.000 2.265 15 L HA -0.087 4.254 4.340 0.003 0.000 0.215 15 L C 3.194 180.107 176.870 0.071 0.000 1.117 15 L CA 1.492 56.325 54.840 -0.013 0.000 0.782 15 L CB -0.687 41.362 42.059 -0.016 0.000 0.914 15 L HN 0.394 nan 8.230 nan 0.000 0.441 16 T N -4.046 110.534 114.554 0.045 0.000 2.951 16 T HA -0.063 4.288 4.350 0.003 0.000 0.268 16 T C 1.729 176.408 174.700 -0.035 0.000 1.073 16 T CA 0.871 62.918 62.100 -0.089 0.000 1.134 16 T CB -0.366 68.379 68.868 -0.206 0.000 0.884 16 T HN 0.112 nan 8.240 nan 0.000 0.479 17 V N 1.884 121.814 119.914 0.027 0.000 2.346 17 V HA 0.108 4.230 4.120 0.003 0.000 0.244 17 V C 3.253 179.371 176.094 0.041 0.000 1.037 17 V CA 1.232 63.556 62.300 0.040 0.000 1.029 17 V CB -1.357 30.512 31.823 0.078 0.000 0.663 17 V HN 0.616 nan 8.190 nan 0.000 0.454 18 A N 0.195 123.056 122.820 0.069 0.000 1.908 18 A HA -0.303 4.019 4.320 0.003 0.000 0.218 18 A C 2.330 179.905 177.584 -0.015 0.000 1.181 18 A CA 2.401 54.459 52.037 0.036 0.000 0.627 18 A CB -0.545 18.464 19.000 0.014 0.000 0.818 18 A HN 0.527 nan 8.150 nan 0.000 0.445 19 K N -0.686 119.705 120.400 -0.015 0.000 2.097 19 K HA -0.218 4.104 4.320 0.003 0.000 0.206 19 K C 1.948 178.531 176.600 -0.028 0.000 1.049 19 K CA 1.766 58.038 56.287 -0.025 0.000 0.933 19 K CB -0.095 32.389 32.500 -0.026 0.000 0.717 19 K HN 0.380 nan 8.250 nan 0.000 0.442 20 E N 0.810 120.993 120.200 -0.028 0.000 2.152 20 E HA -0.043 4.309 4.350 0.003 0.000 0.192 20 E C 1.709 178.301 176.600 -0.014 0.000 0.983 20 E CA 0.828 57.212 56.400 -0.028 0.000 0.818 20 E CB -0.010 29.671 29.700 -0.032 0.000 0.758 20 E HN 0.375 nan 8.360 nan 0.000 0.467 21 I N -0.175 120.390 120.570 -0.007 0.000 2.315 21 I HA -0.244 3.928 4.170 0.003 0.000 0.248 21 I C 2.226 178.348 176.117 0.008 0.000 1.117 21 I CA 0.914 62.215 61.300 0.002 0.000 1.404 21 I CB -0.202 37.802 38.000 0.006 0.000 1.071 21 I HN 0.192 nan 8.210 nan 0.000 0.419 22 M N -0.248 119.347 119.600 -0.008 0.000 2.175 22 M HA -0.191 4.291 4.480 0.003 0.000 0.264 22 M C 2.478 178.793 176.300 0.026 0.000 1.063 22 M CA 1.574 56.881 55.300 0.010 0.000 1.119 22 M CB -0.410 32.174 32.600 -0.027 0.000 1.377 22 M HN 0.154 nan 8.290 nan 0.000 0.415 23 R N 0.524 121.028 120.500 0.008 0.000 2.062 23 R HA -0.121 4.221 4.340 0.003 0.000 0.229 23 R C 1.906 178.210 176.300 0.008 0.000 1.128 23 R CA 1.469 57.572 56.100 0.005 0.000 0.960 23 R CB -0.010 30.283 30.300 -0.012 0.000 0.855 23 R HN 0.448 nan 8.270 nan 0.000 0.432 24 Q N -0.374 119.429 119.800 0.005 0.000 2.331 24 Q HA 0.075 4.417 4.340 0.003 0.000 0.203 24 Q C 0.251 176.266 176.000 0.024 0.000 0.944 24 Q CA 0.588 56.396 55.803 0.008 0.000 0.892 24 Q CB 0.574 29.312 28.738 0.001 0.000 0.983 24 Q HN 0.286 nan 8.270 nan 0.000 0.482 25 L N 1.752 122.996 121.223 0.035 0.000 2.594 25 L HA 0.231 4.573 4.340 0.003 0.000 0.245 25 L C -1.819 175.088 176.870 0.061 0.000 1.460 25 L CA -1.146 53.728 54.840 0.058 0.000 0.865 25 L CB 1.182 43.281 42.059 0.066 0.000 1.131 25 L HN -0.065 nan 8.230 nan 0.000 0.506 26 P HA -0.161 nan 4.420 nan 0.000 0.220 26 P C 0.604 177.920 177.300 0.028 0.000 1.144 26 P CA 1.272 64.403 63.100 0.052 0.000 0.800 26 P CB 0.324 32.049 31.700 0.042 0.000 0.772 27 N N -0.536 118.178 118.700 0.023 0.000 2.446 27 N HA -0.008 4.734 4.740 0.003 0.000 0.179 27 N C 0.653 176.160 175.510 -0.005 0.000 1.054 27 N CA 0.617 53.652 53.050 -0.025 0.000 0.905 27 N CB -0.023 38.468 38.487 0.008 0.000 0.973 27 N HN 0.292 nan 8.380 nan 0.000 0.448 28 E N 0.915 121.145 120.200 0.050 0.000 2.366 28 E HA 0.160 4.511 4.350 0.003 0.000 0.266 28 E C -0.125 176.546 176.600 0.118 0.000 1.051 28 E CA 0.224 56.660 56.400 0.060 0.000 0.884 28 E CB 0.838 30.575 29.700 0.061 0.000 1.006 28 E HN -0.078 nan 8.360 nan 0.000 0.417 29 T N 2.576 117.175 114.554 0.075 0.000 2.795 29 T HA 0.445 4.796 4.350 0.003 0.000 0.282 29 T C 0.085 174.923 174.700 0.230 0.000 0.980 29 T CA -0.514 61.662 62.100 0.126 0.000 1.012 29 T CB 0.395 69.265 68.868 0.004 0.000 0.936 29 T HN 0.139 nan 8.240 nan 0.000 0.457 30 I N 3.336 124.195 120.570 0.482 0.000 2.377 30 I HA 0.355 4.527 4.170 0.003 0.000 0.293 30 I C -0.923 175.344 176.117 0.251 0.000 0.987 30 I CA -0.810 60.611 61.300 0.202 0.000 1.185 30 I CB 1.008 38.972 38.000 -0.059 0.000 1.341 30 I HN 0.514 nan 8.210 nan 0.000 0.455 31 Y N 6.359 126.614 120.300 -0.075 0.000 2.388 31 Y HA 0.362 4.913 4.550 0.003 0.000 0.328 31 Y C -0.766 175.138 175.900 0.007 0.000 0.963 31 Y CA -1.105 56.959 58.100 -0.060 0.000 1.240 31 Y CB 0.979 39.410 38.460 -0.049 0.000 1.118 31 Y HN 0.446 nan 8.280 nan 0.000 0.484 32 Y N 4.652 124.897 120.300 -0.091 0.000 2.341 32 Y HA 0.640 5.191 4.550 0.003 0.000 0.337 32 Y C -1.386 174.625 175.900 0.184 0.000 1.014 32 Y CA -0.985 57.113 58.100 -0.004 0.000 1.111 32 Y CB 1.051 39.452 38.460 -0.098 0.000 1.194 32 Y HN 0.577 nan 8.280 nan 0.000 0.462 33 L N 6.234 127.312 121.223 -0.242 0.000 2.372 33 L HA 0.709 5.051 4.340 0.003 0.000 0.274 33 L C -0.578 176.109 176.870 -0.306 0.000 0.988 33 L CA -0.591 54.212 54.840 -0.062 0.000 0.833 33 L CB 1.150 43.199 42.059 -0.017 0.000 1.236 33 L HN 0.891 nan 8.230 nan 0.000 0.410 34 G N 1.661 110.431 108.800 -0.049 0.000 2.370 34 G HA2 0.186 4.147 3.960 0.003 0.000 0.317 34 G HA3 0.186 4.147 3.960 0.003 0.000 0.317 34 G C -0.532 174.381 174.900 0.022 0.000 1.162 34 G CA -0.359 44.730 45.100 -0.017 0.000 0.922 34 G HN 0.654 nan 8.290 nan 0.000 0.454 35 D N 2.954 123.335 120.400 -0.031 0.000 3.032 35 D HA -0.010 4.632 4.640 0.003 0.000 0.241 35 D C 2.206 178.508 176.300 0.004 0.000 1.196 35 D CA -0.524 53.477 54.000 0.001 0.000 0.927 35 D CB -0.294 40.535 40.800 0.049 0.000 1.129 35 D HN 0.462 nan 8.370 nan 0.000 0.458 36 I N -2.491 118.100 120.570 0.034 0.000 2.335 36 I HA -0.091 4.080 4.170 0.003 0.000 0.251 36 I C 1.972 178.120 176.117 0.051 0.000 1.129 36 I CA 1.184 62.516 61.300 0.054 0.000 1.402 36 I CB -0.498 37.548 38.000 0.077 0.000 1.069 36 I HN 0.133 nan 8.210 nan 0.000 0.424 37 G N 0.983 109.805 108.800 0.036 0.000 2.535 37 G HA2 -0.101 3.861 3.960 0.003 0.000 0.218 37 G HA3 -0.101 3.861 3.960 0.003 0.000 0.218 37 G C 1.652 176.561 174.900 0.015 0.000 1.122 37 G CA 0.296 45.409 45.100 0.022 0.000 0.769 37 G HN 0.523 nan 8.290 nan 0.000 0.549 38 R N -1.040 119.482 120.500 0.037 0.000 2.539 38 R HA 0.159 4.501 4.340 0.003 0.000 0.342 38 R C 0.733 177.168 176.300 0.226 0.000 0.941 38 R CA -0.130 56.018 56.100 0.079 0.000 1.146 38 R CB -0.064 30.184 30.300 -0.086 0.000 1.541 38 R HN 0.407 nan 8.270 nan 0.000 0.525 39 C N 1.322 120.710 119.300 0.146 0.000 2.649 39 C HA 0.530 4.991 4.460 0.003 0.000 0.377 39 C C -1.469 173.614 174.990 0.155 0.000 1.321 39 C CA -1.623 57.476 59.018 0.134 0.000 2.368 39 C CB 0.457 28.203 27.740 0.009 0.000 2.597 39 C HN 0.172 nan 8.230 nan 0.000 0.678 40 P HA 0.209 nan 4.420 nan 0.000 0.281 40 P C -0.424 177.084 177.300 0.345 0.000 1.249 40 P CA 0.013 63.216 63.100 0.172 0.000 0.810 40 P CB 0.617 32.385 31.700 0.113 0.000 1.008 41 Y N 0.326 120.686 120.300 0.099 0.000 2.436 41 Y HA 0.095 4.646 4.550 0.002 0.000 0.288 41 Y C 2.672 178.607 175.900 0.058 0.000 1.112 41 Y CA 0.868 59.026 58.100 0.096 0.000 1.220 41 Y CB -1.469 37.052 38.460 0.101 0.000 1.073 41 Y HN 0.490 nan 8.280 nan 0.000 0.552 42 G N 2.024 110.950 108.800 0.211 0.000 2.624 42 G HA2 -0.273 3.689 3.960 0.003 0.000 0.221 42 G HA3 -0.273 3.689 3.960 0.003 0.000 0.221 42 G C -0.475 174.474 174.900 0.081 0.000 1.169 42 G CA 1.289 46.459 45.100 0.116 0.000 0.771 42 G HN 0.328 nan 8.290 nan 0.000 0.598 43 P HA 0.104 nan 4.420 nan 0.000 0.251 43 P C 0.590 177.912 177.300 0.037 0.000 1.223 43 P CA -0.007 63.124 63.100 0.052 0.000 0.796 43 P CB 0.295 32.027 31.700 0.053 0.000 1.068 44 R N 0.957 121.483 120.500 0.042 0.000 2.615 44 R HA 0.342 4.684 4.340 0.003 0.000 0.270 44 R C -2.135 174.133 176.300 -0.053 0.000 1.081 44 R CA -1.718 54.376 56.100 -0.010 0.000 1.154 44 R CB -0.771 29.507 30.300 -0.036 0.000 1.063 44 R HN 0.029 nan 8.270 nan 0.000 0.519 45 P HA 0.016 nan 4.420 nan 0.000 0.271 45 P C 0.539 177.758 177.300 -0.134 0.000 1.220 45 P CA 0.122 63.165 63.100 -0.096 0.000 0.768 45 P CB 0.903 32.541 31.700 -0.104 0.000 0.848 46 G N 2.607 111.349 108.800 -0.098 0.000 2.505 46 G HA2 -0.320 3.642 3.960 0.003 0.000 0.220 46 G HA3 -0.320 3.642 3.960 0.003 0.000 0.220 46 G C 1.437 176.248 174.900 -0.148 0.000 1.145 46 G CA 0.726 45.764 45.100 -0.103 0.000 0.761 46 G HN 0.457 nan 8.290 nan 0.000 0.571 47 E N 0.091 120.203 120.200 -0.147 0.000 2.153 47 E HA -0.116 4.235 4.350 0.003 0.000 0.194 47 E C 2.428 178.877 176.600 -0.251 0.000 0.988 47 E CA 1.333 57.632 56.400 -0.169 0.000 0.811 47 E CB -0.301 29.318 29.700 -0.135 0.000 0.746 47 E HN 0.668 nan 8.360 nan 0.000 0.466 48 Q N -0.633 118.975 119.800 -0.320 0.000 2.137 48 Q HA -0.065 4.277 4.340 0.003 0.000 0.198 48 Q C 2.010 177.549 176.000 -0.769 0.000 0.960 48 Q CA 1.248 56.721 55.803 -0.551 0.000 0.847 48 Q CB 0.170 28.585 28.738 -0.539 0.000 0.915 48 Q HN 0.219 nan 8.270 nan 0.000 0.448 49 V N 1.504 121.090 119.914 -0.548 0.000 2.407 49 V HA -0.262 3.859 4.120 0.003 0.000 0.248 49 V C 2.391 178.289 176.094 -0.328 0.000 1.055 49 V CA 2.090 64.064 62.300 -0.542 0.000 1.049 49 V CB -0.581 31.040 31.823 -0.336 0.000 0.662 49 V HN 0.383 nan 8.190 nan 0.000 0.455 50 K N -0.072 120.184 120.400 -0.239 0.000 2.032 50 K HA -0.283 4.038 4.320 0.003 0.000 0.209 50 K C 2.326 178.832 176.600 -0.157 0.000 1.048 50 K CA 2.116 58.307 56.287 -0.160 0.000 0.927 50 K CB -0.225 32.173 32.500 -0.170 0.000 0.712 50 K HN 0.537 nan 8.250 nan 0.000 0.441 51 Q N -0.221 119.453 119.800 -0.209 0.000 2.030 51 Q HA -0.221 4.120 4.340 0.003 0.000 0.204 51 Q C 1.964 177.987 176.000 0.038 0.000 0.986 51 Q CA 1.855 57.581 55.803 -0.129 0.000 0.843 51 Q CB -0.301 28.338 28.738 -0.165 0.000 0.904 51 Q HN 0.555 nan 8.270 nan 0.000 0.420 52 Y N 0.007 120.227 120.300 -0.133 0.000 2.165 52 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 52 Y C 2.660 178.560 175.900 -0.000 0.000 1.155 52 Y CA 0.996 59.042 58.100 -0.090 0.000 1.164 52 Y CB -0.124 38.198 38.460 -0.230 0.000 0.978 52 Y HN 0.268 nan 8.280 nan 0.000 0.513 53 T N -0.315 114.335 114.554 0.159 0.000 2.746 53 T HA -0.159 4.193 4.350 0.003 0.000 0.267 53 T C 1.986 176.759 174.700 0.122 0.000 1.039 53 T CA 1.292 63.495 62.100 0.171 0.000 1.142 53 T CB -0.622 68.330 68.868 0.141 0.000 0.866 53 T HN 0.097 nan 8.240 nan 0.000 0.444 54 V N 1.456 121.423 119.914 0.087 0.000 2.343 54 V HA -0.174 3.947 4.120 0.003 0.000 0.247 54 V C 2.495 178.642 176.094 0.088 0.000 1.051 54 V CA 1.644 64.003 62.300 0.099 0.000 1.036 54 V CB -0.580 31.274 31.823 0.051 0.000 0.654 54 V HN 0.540 nan 8.190 nan 0.000 0.451 55 E N 0.277 120.528 120.200 0.083 0.000 2.058 55 E HA -0.224 4.127 4.350 0.003 0.000 0.194 55 E C 2.167 178.800 176.600 0.055 0.000 0.997 55 E CA 1.953 58.394 56.400 0.068 0.000 0.801 55 E CB -0.273 29.474 29.700 0.078 0.000 0.746 55 E HN 0.797 nan 8.360 nan 0.000 0.450 56 I N -1.666 118.948 120.570 0.072 0.000 2.439 56 I HA -0.061 4.111 4.170 0.003 0.000 0.251 56 I C 2.403 178.541 176.117 0.034 0.000 1.139 56 I CA 1.068 62.397 61.300 0.049 0.000 1.438 56 I CB -0.316 37.722 38.000 0.065 0.000 1.085 56 I HN -0.075 nan 8.210 nan 0.000 0.427 57 A N 2.086 124.937 122.820 0.052 0.000 1.877 57 A HA -0.139 4.183 4.320 0.003 0.000 0.216 57 A C 2.493 180.095 177.584 0.030 0.000 1.186 57 A CA 1.526 53.588 52.037 0.042 0.000 0.620 57 A CB -0.644 18.393 19.000 0.063 0.000 0.822 57 A HN 0.442 nan 8.150 nan 0.000 0.443 58 R N -0.761 119.759 120.500 0.034 0.000 2.120 58 R HA -0.134 4.208 4.340 0.003 0.000 0.234 58 R C 2.245 178.537 176.300 -0.012 0.000 1.123 58 R CA 1.572 57.681 56.100 0.015 0.000 0.975 58 R CB -0.187 30.127 30.300 0.022 0.000 0.866 58 R HN 0.431 nan 8.270 nan 0.000 0.446 59 K N 1.030 121.422 120.400 -0.013 0.000 2.057 59 K HA -0.120 4.201 4.320 0.003 0.000 0.206 59 K C 1.782 178.351 176.600 -0.051 0.000 1.050 59 K CA 1.074 57.335 56.287 -0.043 0.000 0.935 59 K CB -0.362 32.120 32.500 -0.031 0.000 0.715 59 K HN 0.026 nan 8.250 nan 0.000 0.439 60 L N 0.488 121.708 121.223 -0.006 0.000 2.141 60 L HA 0.079 4.420 4.340 0.003 0.000 0.209 60 L C 1.790 178.731 176.870 0.119 0.000 1.094 60 L CA 1.584 56.464 54.840 0.067 0.000 0.763 60 L CB -0.291 41.790 42.059 0.038 0.000 0.908 60 L HN 0.270 nan 8.230 nan 0.000 0.437 61 M N -1.052 118.568 119.600 0.032 0.000 2.686 61 M HA -0.096 4.386 4.480 0.003 0.000 0.246 61 M C 1.395 177.671 176.300 -0.040 0.000 1.096 61 M CA 0.667 55.976 55.300 0.014 0.000 1.076 61 M CB -0.206 32.393 32.600 -0.001 0.000 1.504 61 M HN 0.293 nan 8.290 nan 0.000 0.524 62 E N -0.124 119.999 120.200 -0.130 0.000 2.347 62 E HA -0.014 4.337 4.350 0.003 0.000 0.196 62 E C -0.112 176.271 176.600 -0.362 0.000 1.008 62 E CA 0.454 56.687 56.400 -0.278 0.000 0.852 62 E CB 0.229 29.676 29.700 -0.422 0.000 0.783 62 E HN 0.354 nan 8.360 nan 0.000 0.505 63 F N 0.665 120.599 119.950 -0.027 0.000 2.399 63 F HA 0.122 4.651 4.527 0.003 0.000 0.328 63 F C 0.899 176.671 175.800 -0.046 0.000 1.084 63 F CA -1.009 56.996 58.000 0.009 0.000 1.053 63 F CB 0.813 39.881 39.000 0.114 0.000 1.209 63 F HN -0.272 nan 8.300 nan 0.000 0.502 64 D N 3.262 123.739 120.400 0.129 0.000 2.767 64 D HA 0.103 4.745 4.640 0.003 0.000 0.231 64 D C -0.114 176.153 176.300 -0.054 0.000 1.105 64 D CA -0.047 53.962 54.000 0.016 0.000 1.024 64 D CB -0.685 40.119 40.800 0.008 0.000 1.123 64 D HN 0.360 nan 8.370 nan 0.000 0.470 65 I N -1.502 119.038 120.570 -0.049 0.000 2.638 65 I HA 0.235 4.406 4.170 0.003 0.000 0.286 65 I C 1.258 177.337 176.117 -0.063 0.000 1.088 65 I CA -0.609 60.636 61.300 -0.092 0.000 1.397 65 I CB 1.382 39.349 38.000 -0.057 0.000 1.414 65 I HN -0.018 nan 8.210 nan 0.000 0.566 66 K N 5.025 125.382 120.400 -0.071 0.000 2.361 66 K HA 0.354 4.675 4.320 0.003 0.000 0.194 66 K C 0.190 176.762 176.600 -0.047 0.000 1.032 66 K CA 0.041 56.295 56.287 -0.054 0.000 1.048 66 K CB 0.599 33.064 32.500 -0.058 0.000 0.842 66 K HN 0.838 nan 8.250 nan 0.000 0.526 67 M N 0.965 120.538 119.600 -0.045 0.000 2.562 67 M HA 0.306 4.788 4.480 0.003 0.000 0.281 67 M C -2.336 173.948 176.300 -0.026 0.000 1.195 67 M CA -1.113 54.165 55.300 -0.037 0.000 0.888 67 M CB 2.178 34.750 32.600 -0.046 0.000 1.731 67 M HN 0.075 nan 8.290 nan 0.000 0.493 68 L N 4.204 125.416 121.223 -0.018 0.000 2.325 68 L HA 0.726 5.068 4.340 0.003 0.000 0.281 68 L C -1.760 175.106 176.870 -0.006 0.000 1.004 68 L CA -0.419 54.417 54.840 -0.007 0.000 0.823 68 L CB 1.893 43.952 42.059 -0.001 0.000 1.236 68 L HN 0.523 nan 8.230 nan 0.000 0.415 69 V N 6.744 126.658 119.914 -0.001 0.000 2.370 69 V HA 0.425 4.547 4.120 0.003 0.000 0.283 69 V C 0.230 176.327 176.094 0.006 0.000 1.023 69 V CA -0.428 61.874 62.300 0.003 0.000 0.857 69 V CB 1.544 33.374 31.823 0.011 0.000 0.985 69 V HN 0.582 nan 8.190 nan 0.000 0.443 70 I N 4.457 125.032 120.570 0.009 0.000 2.269 70 I HA 0.276 4.447 4.170 0.003 0.000 0.293 70 I C 1.465 177.596 176.117 0.024 0.000 1.106 70 I CA -0.161 61.150 61.300 0.018 0.000 1.248 70 I CB 1.199 39.216 38.000 0.029 0.000 1.444 70 I HN 0.749 nan 8.210 nan 0.000 0.497 71 A N 4.591 127.429 122.820 0.029 0.000 2.015 71 A HA -0.127 4.195 4.320 0.003 0.000 0.219 71 A C 1.294 178.913 177.584 0.058 0.000 1.163 71 A CA 0.419 52.489 52.037 0.056 0.000 0.646 71 A CB -0.214 18.849 19.000 0.105 0.000 0.806 71 A HN 0.711 nan 8.150 nan 0.000 0.448 72 C N 1.015 120.347 119.300 0.054 0.000 2.566 72 C HA 0.311 4.772 4.460 0.003 0.000 0.393 72 C C 1.436 176.469 174.990 0.073 0.000 1.309 72 C CA -0.534 58.525 59.018 0.068 0.000 1.801 72 C CB -1.309 26.472 27.740 0.069 0.000 2.493 72 C HN 0.634 nan 8.230 nan 0.000 0.575 73 N N 2.221 120.961 118.700 0.068 0.000 2.188 73 N HA -0.085 4.657 4.740 0.003 0.000 0.184 73 N C 1.739 177.299 175.510 0.083 0.000 1.018 73 N CA 1.773 54.865 53.050 0.071 0.000 0.858 73 N CB -0.095 38.449 38.487 0.095 0.000 0.989 73 N HN 0.768 nan 8.380 nan 0.000 0.426 74 T N 0.063 114.680 114.554 0.105 0.000 2.737 74 T HA -0.051 4.300 4.350 0.003 0.000 0.265 74 T C 1.990 176.773 174.700 0.137 0.000 1.038 74 T CA 1.303 63.479 62.100 0.127 0.000 1.144 74 T CB -0.418 68.557 68.868 0.178 0.000 0.866 74 T HN 0.333 nan 8.240 nan 0.000 0.434 75 A N 1.250 124.186 122.820 0.193 0.000 1.898 75 A HA -0.081 4.241 4.320 0.003 0.000 0.216 75 A C 2.554 180.196 177.584 0.096 0.000 1.181 75 A CA 1.880 54.027 52.037 0.183 0.000 0.620 75 A CB -1.227 17.937 19.000 0.273 0.000 0.819 75 A HN 0.447 nan 8.150 nan 0.000 0.442 76 T N 0.493 115.090 114.554 0.071 0.000 2.720 76 T HA -0.094 4.258 4.350 0.003 0.000 0.268 76 T C 2.198 176.910 174.700 0.020 0.000 1.037 76 T CA 1.638 63.755 62.100 0.029 0.000 1.144 76 T CB -0.484 68.377 68.868 -0.013 0.000 0.864 76 T HN 0.612 nan 8.240 nan 0.000 0.444 77 A N 1.024 123.857 122.820 0.023 0.000 1.948 77 A HA -0.084 4.238 4.320 0.003 0.000 0.220 77 A C 2.486 180.088 177.584 0.029 0.000 1.177 77 A CA 2.102 54.153 52.037 0.024 0.000 0.636 77 A CB -0.669 18.352 19.000 0.036 0.000 0.815 77 A HN 0.572 nan 8.150 nan 0.000 0.449 78 V N -5.760 114.169 119.914 0.025 0.000 3.645 78 V HA 0.669 4.790 4.120 0.003 0.000 0.275 78 V C 1.642 177.747 176.094 0.019 0.000 1.356 78 V CA 0.942 63.247 62.300 0.008 0.000 1.051 78 V CB -0.004 31.803 31.823 -0.026 0.000 0.828 78 V HN 0.501 nan 8.190 nan 0.000 0.441 79 A N -0.138 122.709 122.820 0.044 0.000 2.358 79 A HA 0.422 4.744 4.320 0.003 0.000 0.223 79 A C 1.613 179.266 177.584 0.116 0.000 1.218 79 A CA 0.619 52.705 52.037 0.081 0.000 0.942 79 A CB 0.144 19.188 19.000 0.073 0.000 1.005 79 A HN 0.379 nan 8.150 nan 0.000 0.514 80 L N 0.851 122.119 121.223 0.076 0.000 2.012 80 L HA -0.159 4.183 4.340 0.003 0.000 0.210 80 L C 2.139 179.047 176.870 0.064 0.000 1.073 80 L CA 2.791 57.665 54.840 0.057 0.000 0.748 80 L CB -0.539 41.532 42.059 0.021 0.000 0.891 80 L HN 0.602 nan 8.230 nan 0.000 0.431 81 E N -1.756 118.491 120.200 0.079 0.000 2.058 81 E HA -0.336 4.015 4.350 0.003 0.000 0.194 81 E C 2.282 178.927 176.600 0.075 0.000 0.997 81 E CA 1.800 58.243 56.400 0.071 0.000 0.801 81 E CB -0.470 29.275 29.700 0.076 0.000 0.746 81 E HN 0.617 nan 8.360 nan 0.000 0.450 82 Y N 0.989 121.290 120.300 0.002 0.000 2.145 82 Y HA -0.202 4.349 4.550 0.003 0.000 0.286 82 Y C 1.944 177.844 175.900 -0.001 0.000 1.145 82 Y CA 1.800 59.899 58.100 -0.002 0.000 1.148 82 Y CB -0.243 38.214 38.460 -0.005 0.000 0.981 82 Y HN 0.042 nan 8.280 nan 0.000 0.507 83 L N -0.086 121.142 121.223 0.008 0.000 2.093 83 L HA -0.241 4.100 4.340 0.003 0.000 0.208 83 L C 2.530 179.333 176.870 -0.112 0.000 1.085 83 L CA 1.535 56.330 54.840 -0.076 0.000 0.755 83 L CB -0.639 41.456 42.059 0.059 0.000 0.904 83 L HN 0.299 nan 8.230 nan 0.000 0.435 84 Q N 0.082 119.847 119.800 -0.059 0.000 2.124 84 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 84 Q C 2.177 178.120 176.000 -0.094 0.000 0.977 84 Q CA 1.493 57.261 55.803 -0.058 0.000 0.850 84 Q CB -0.038 28.685 28.738 -0.025 0.000 0.901 84 Q HN 0.482 nan 8.270 nan 0.000 0.429 85 K N -0.407 119.917 120.400 -0.127 0.000 2.103 85 K HA -0.036 4.286 4.320 0.003 0.000 0.204 85 K C 2.121 178.604 176.600 -0.194 0.000 1.052 85 K CA 1.474 57.677 56.287 -0.140 0.000 0.945 85 K CB 0.065 32.486 32.500 -0.133 0.000 0.722 85 K HN 0.113 nan 8.250 nan 0.000 0.443 86 T N 1.712 116.071 114.554 -0.325 0.000 2.809 86 T HA 0.050 4.402 4.350 0.003 0.000 0.260 86 T C 0.975 175.567 174.700 -0.180 0.000 1.039 86 T CA 0.585 62.490 62.100 -0.326 0.000 1.141 86 T CB -0.040 68.474 68.868 -0.591 0.000 0.869 86 T HN -0.008 nan 8.240 nan 0.000 0.437 87 L N 1.677 122.812 121.223 -0.147 0.000 2.439 87 L HA 0.299 4.640 4.340 0.003 0.000 0.261 87 L C 1.735 178.565 176.870 -0.065 0.000 1.153 87 L CA -0.409 54.380 54.840 -0.084 0.000 0.808 87 L CB 0.669 42.691 42.059 -0.060 0.000 1.126 87 L HN 0.188 nan 8.230 nan 0.000 0.460 88 S N 0.701 116.373 115.700 -0.048 0.000 2.503 88 S HA 0.152 4.623 4.470 0.003 0.000 0.215 88 S C 0.551 175.133 174.600 -0.031 0.000 1.003 88 S CA -0.527 57.650 58.200 -0.038 0.000 0.910 88 S CB -0.260 62.921 63.200 -0.032 0.000 0.790 88 S HN 0.500 nan 8.310 nan 0.000 0.514 89 I N 0.233 120.785 120.570 -0.031 0.000 2.834 89 I HA 0.523 4.695 4.170 0.003 0.000 0.305 89 I C -0.169 175.933 176.117 -0.026 0.000 1.008 89 I CA -0.902 60.382 61.300 -0.027 0.000 1.273 89 I CB 0.905 38.890 38.000 -0.026 0.000 1.432 89 I HN -0.133 nan 8.210 nan 0.000 0.557 90 S N 2.786 118.472 115.700 -0.022 0.000 2.549 90 S HA 0.346 4.818 4.470 0.003 0.000 0.283 90 S C -0.144 174.445 174.600 -0.019 0.000 1.320 90 S CA -0.556 57.633 58.200 -0.018 0.000 1.058 90 S CB 0.883 64.074 63.200 -0.015 0.000 0.882 90 S HN 0.423 nan 8.310 nan 0.000 0.498 91 V N 4.951 124.855 119.914 -0.016 0.000 2.531 91 V HA 0.563 4.685 4.120 0.003 0.000 0.301 91 V C -0.265 175.821 176.094 -0.014 0.000 1.034 91 V CA -0.623 61.669 62.300 -0.014 0.000 0.865 91 V CB 1.513 33.329 31.823 -0.011 0.000 0.995 91 V HN 0.844 nan 8.190 nan 0.000 0.424 92 I N 2.810 123.371 120.570 -0.016 0.000 2.647 92 I HA 0.897 5.069 4.170 0.003 0.000 0.295 92 I C 0.296 176.398 176.117 -0.025 0.000 1.078 92 I CA -0.207 61.079 61.300 -0.024 0.000 1.048 92 I CB 2.159 40.144 38.000 -0.025 0.000 1.239 92 I HN 0.745 nan 8.210 nan 0.000 0.421 93 G N 3.799 112.572 108.800 -0.045 0.000 2.597 93 G HA2 0.462 4.424 3.960 0.003 0.000 0.317 93 G HA3 0.462 4.424 3.960 0.003 0.000 0.317 93 G C 0.367 175.235 174.900 -0.054 0.000 1.230 93 G CA -0.200 44.872 45.100 -0.046 0.000 0.996 93 G HN 0.669 nan 8.290 nan 0.000 0.490 94 V N -1.579 118.312 119.914 -0.038 0.000 3.649 94 V HA 0.270 4.392 4.120 0.003 0.000 0.275 94 V C 1.883 177.957 176.094 -0.033 0.000 1.281 94 V CA 0.438 62.728 62.300 -0.015 0.000 1.143 94 V CB -0.843 30.995 31.823 0.025 0.000 0.892 94 V HN 0.607 nan 8.190 nan 0.000 0.441 95 I N 0.633 121.108 120.570 -0.159 0.000 2.296 95 I HA -0.065 4.107 4.170 0.003 0.000 0.242 95 I C 2.710 178.630 176.117 -0.328 0.000 1.087 95 I CA 1.420 62.488 61.300 -0.386 0.000 1.393 95 I CB -0.187 37.417 38.000 -0.660 0.000 1.093 95 I HN 0.247 nan 8.210 nan 0.000 0.421 96 E N 0.812 120.804 120.200 -0.347 0.000 2.118 96 E HA -0.207 4.145 4.350 0.003 0.000 0.195 96 E C -0.714 175.833 176.600 -0.088 0.000 0.992 96 E CA 1.380 57.618 56.400 -0.271 0.000 0.804 96 E CB -0.910 28.592 29.700 -0.330 0.000 0.741 96 E HN 0.432 nan 8.360 nan 0.000 0.458 97 P HA -0.123 nan 4.420 nan 0.000 0.218 97 P C 1.301 178.630 177.300 0.048 0.000 1.149 97 P CA 1.618 64.720 63.100 0.003 0.000 0.817 97 P CB -0.112 31.588 31.700 0.001 0.000 0.785 98 G N -0.094 108.759 108.800 0.089 0.000 2.396 98 G HA2 -0.146 3.816 3.960 0.003 0.000 0.214 98 G HA3 -0.146 3.816 3.960 0.003 0.000 0.214 98 G C 1.629 176.640 174.900 0.184 0.000 1.166 98 G CA 0.746 45.944 45.100 0.163 0.000 0.793 98 G HN 0.275 nan 8.290 nan 0.000 0.533 99 A N 0.682 123.620 122.820 0.197 0.000 1.902 99 A HA -0.024 4.297 4.320 0.003 0.000 0.217 99 A C 2.312 179.963 177.584 0.112 0.000 1.181 99 A CA 1.816 53.966 52.037 0.188 0.000 0.623 99 A CB -0.444 18.638 19.000 0.137 0.000 0.818 99 A HN 0.334 nan 8.150 nan 0.000 0.443 100 R N -1.017 119.528 120.500 0.075 0.000 2.092 100 R HA -0.102 4.240 4.340 0.003 0.000 0.231 100 R C 2.062 178.401 176.300 0.065 0.000 1.119 100 R CA 1.858 57.995 56.100 0.062 0.000 0.970 100 R CB -0.428 29.901 30.300 0.048 0.000 0.864 100 R HN 0.512 nan 8.270 nan 0.000 0.440 101 T N 0.346 114.942 114.554 0.069 0.000 2.867 101 T HA -0.038 4.313 4.350 0.003 0.000 0.268 101 T C 1.700 176.441 174.700 0.068 0.000 1.057 101 T CA 1.088 63.227 62.100 0.065 0.000 1.136 101 T CB -0.092 68.815 68.868 0.065 0.000 0.874 101 T HN 0.397 nan 8.240 nan 0.000 0.466 102 A N 1.285 124.151 122.820 0.077 0.000 1.898 102 A HA 0.015 4.337 4.320 0.003 0.000 0.216 102 A C 2.227 179.849 177.584 0.064 0.000 1.181 102 A CA 1.059 53.137 52.037 0.069 0.000 0.620 102 A CB -0.705 18.341 19.000 0.077 0.000 0.819 102 A HN 0.522 nan 8.150 nan 0.000 0.442 103 I N -0.792 119.819 120.570 0.068 0.000 2.286 103 I HA -0.267 3.904 4.170 0.003 0.000 0.248 103 I C 2.693 178.845 176.117 0.058 0.000 1.115 103 I CA 1.710 63.048 61.300 0.063 0.000 1.392 103 I CB -0.229 37.807 38.000 0.061 0.000 1.065 103 I HN 0.488 nan 8.210 nan 0.000 0.418 104 M N 0.583 120.217 119.600 0.056 0.000 2.200 104 M HA -0.165 4.317 4.480 0.003 0.000 0.265 104 M C 2.389 178.718 176.300 0.049 0.000 1.066 104 M CA 2.228 57.559 55.300 0.051 0.000 1.127 104 M CB -0.187 32.443 32.600 0.050 0.000 1.379 104 M HN 0.351 nan 8.290 nan 0.000 0.420 105 T N -2.983 111.602 114.554 0.052 0.000 3.009 105 T HA 0.009 4.361 4.350 0.003 0.000 0.258 105 T C 1.159 175.887 174.700 0.047 0.000 1.063 105 T CA 0.746 62.876 62.100 0.051 0.000 1.139 105 T CB -0.670 68.232 68.868 0.056 0.000 0.890 105 T HN 0.360 nan 8.240 nan 0.000 0.471 106 T N 1.576 116.158 114.554 0.047 0.000 2.928 106 T HA 0.216 4.567 4.350 0.003 0.000 0.305 106 T C 0.927 175.652 174.700 0.041 0.000 1.035 106 T CA -0.494 61.631 62.100 0.043 0.000 1.145 106 T CB 0.406 69.302 68.868 0.046 0.000 0.963 106 T HN 0.189 nan 8.240 nan 0.000 0.545 107 R N 2.947 123.468 120.500 0.036 0.000 2.287 107 R HA 0.123 4.464 4.340 0.003 0.000 0.197 107 R C 1.335 177.653 176.300 0.029 0.000 0.900 107 R CA 0.369 56.488 56.100 0.031 0.000 1.052 107 R CB -0.534 29.782 30.300 0.027 0.000 1.117 107 R HN 0.756 nan 8.270 nan 0.000 0.568 108 N N 1.254 119.972 118.700 0.031 0.000 2.230 108 N HA -0.040 4.701 4.740 0.003 0.000 0.202 108 N C -0.204 175.332 175.510 0.044 0.000 1.119 108 N CA -0.063 53.006 53.050 0.032 0.000 0.851 108 N CB 0.268 38.772 38.487 0.029 0.000 0.990 108 N HN -0.143 nan 8.380 nan 0.000 0.497 109 Q N -0.650 119.181 119.800 0.051 0.000 2.475 109 Q HA -0.204 4.137 4.340 0.003 0.000 0.280 109 Q C -1.047 174.996 176.000 0.072 0.000 1.234 109 Q CA 0.716 56.559 55.803 0.067 0.000 0.873 109 Q CB -2.684 26.100 28.738 0.076 0.000 1.256 109 Q HN 0.616 nan 8.270 nan 0.000 0.475 110 N N 0.017 118.759 118.700 0.070 0.000 2.504 110 N HA 0.455 5.197 4.740 0.003 0.000 0.280 110 N C -1.301 174.257 175.510 0.080 0.000 1.052 110 N CA -0.194 52.914 53.050 0.097 0.000 0.887 110 N CB 1.694 40.243 38.487 0.104 0.000 1.323 110 N HN -0.050 nan 8.380 nan 0.000 0.509 111 V N 3.284 123.250 119.914 0.087 0.000 2.555 111 V HA 0.491 4.613 4.120 0.003 0.000 0.302 111 V C -0.318 175.804 176.094 0.046 0.000 1.038 111 V CA -0.875 61.451 62.300 0.045 0.000 0.887 111 V CB 1.922 33.763 31.823 0.030 0.000 0.991 111 V HN 0.479 nan 8.190 nan 0.000 0.434 112 L N 6.048 127.251 121.223 -0.032 0.000 2.307 112 L HA 0.720 5.061 4.340 0.003 0.000 0.284 112 L C -0.568 176.204 176.870 -0.164 0.000 1.023 112 L CA 0.037 54.817 54.840 -0.101 0.000 0.810 112 L CB 1.734 43.692 42.059 -0.168 0.000 1.231 112 L HN 0.439 nan 8.230 nan 0.000 0.423 113 V N 6.516 126.305 119.914 -0.210 0.000 2.409 113 V HA 0.468 4.590 4.120 0.003 0.000 0.291 113 V C -0.109 175.841 176.094 -0.241 0.000 1.020 113 V CA -0.575 61.555 62.300 -0.284 0.000 0.848 113 V CB 1.454 33.067 31.823 -0.351 0.000 0.990 113 V HN 0.604 nan 8.190 nan 0.000 0.430 114 L N 4.624 125.755 121.223 -0.153 0.000 2.317 114 L HA 1.000 5.341 4.340 0.003 0.000 0.281 114 L C 0.615 177.551 176.870 0.111 0.000 1.024 114 L CA -0.129 54.702 54.840 -0.015 0.000 0.810 114 L CB 1.722 43.848 42.059 0.112 0.000 1.240 114 L HN 0.827 nan 8.230 nan 0.000 0.427 115 G N 0.451 109.321 108.800 0.116 0.000 2.489 115 G HA2 0.420 4.382 3.960 0.003 0.000 0.305 115 G HA3 0.420 4.382 3.960 0.003 0.000 0.305 115 G C -0.818 174.120 174.900 0.063 0.000 1.311 115 G CA -0.168 44.968 45.100 0.060 0.000 0.813 115 G HN 0.553 nan 8.290 nan 0.000 0.480 116 T N -2.087 112.482 114.554 0.025 0.000 2.788 116 T HA 0.337 4.688 4.350 0.003 0.000 0.287 116 T C 1.273 175.987 174.700 0.025 0.000 1.007 116 T CA 0.796 62.916 62.100 0.034 0.000 1.005 116 T CB 1.783 70.674 68.868 0.039 0.000 1.012 116 T HN 0.775 nan 8.240 nan 0.000 0.530 117 E N 0.882 121.094 120.200 0.020 0.000 2.085 117 E HA -0.137 4.215 4.350 0.003 0.000 0.194 117 E C 2.169 178.785 176.600 0.026 0.000 0.994 117 E CA 1.511 57.920 56.400 0.016 0.000 0.801 117 E CB -1.012 28.698 29.700 0.015 0.000 0.743 117 E HN 0.895 nan 8.360 nan 0.000 0.453 118 G N -0.142 108.680 108.800 0.036 0.000 2.418 118 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 118 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 118 G C 1.629 176.558 174.900 0.049 0.000 1.158 118 G CA 1.287 46.409 45.100 0.037 0.000 0.771 118 G HN 0.287 nan 8.290 nan 0.000 0.545 119 T N 1.763 116.356 114.554 0.065 0.000 2.674 119 T HA -0.084 4.268 4.350 0.003 0.000 0.265 119 T C 2.382 177.145 174.700 0.105 0.000 1.039 119 T CA 1.028 63.187 62.100 0.098 0.000 1.150 119 T CB -0.116 68.827 68.868 0.124 0.000 0.864 119 T HN 0.076 nan 8.240 nan 0.000 0.427 120 I N 1.367 121.979 120.570 0.069 0.000 2.208 120 I HA -0.117 4.055 4.170 0.003 0.000 0.245 120 I C 2.395 178.540 176.117 0.047 0.000 1.097 120 I CA 1.460 62.790 61.300 0.050 0.000 1.363 120 I CB -1.061 36.944 38.000 0.008 0.000 1.051 120 I HN 0.255 nan 8.210 nan 0.000 0.413 121 K N 1.154 121.576 120.400 0.037 0.000 2.147 121 K HA -0.166 4.155 4.320 0.003 0.000 0.205 121 K C 2.267 178.883 176.600 0.027 0.000 1.049 121 K CA 1.726 58.029 56.287 0.028 0.000 0.936 121 K CB 0.035 32.546 32.500 0.019 0.000 0.722 121 K HN 0.412 nan 8.250 nan 0.000 0.446 122 S N 0.120 115.841 115.700 0.036 0.000 2.453 122 S HA -0.085 4.386 4.470 0.003 0.000 0.231 122 S C 0.294 174.913 174.600 0.031 0.000 1.005 122 S CA 0.905 59.122 58.200 0.028 0.000 0.949 122 S CB -0.220 62.999 63.200 0.032 0.000 0.774 122 S HN 0.415 nan 8.310 nan 0.000 0.510 123 E N -0.079 120.154 120.200 0.055 0.000 2.722 123 E HA -0.276 4.076 4.350 0.003 0.000 0.265 123 E C 1.065 177.701 176.600 0.059 0.000 1.081 123 E CA 0.330 56.766 56.400 0.060 0.000 0.781 123 E CB -1.966 27.750 29.700 0.026 0.000 1.372 123 E HN 0.731 nan 8.360 nan 0.000 0.423 124 A N -0.296 122.567 122.820 0.071 0.000 1.902 124 A HA -0.185 4.137 4.320 0.003 0.000 0.217 124 A C 1.619 179.245 177.584 0.071 0.000 1.181 124 A CA 1.717 53.782 52.037 0.045 0.000 0.623 124 A CB -0.446 18.563 19.000 0.014 0.000 0.818 124 A HN 0.422 nan 8.150 nan 0.000 0.443 125 Y N -0.590 119.766 120.300 0.093 0.000 2.133 125 Y HA -0.185 4.367 4.550 0.002 0.000 0.287 125 Y C 2.655 178.589 175.900 0.056 0.000 1.134 125 Y CA 2.008 60.159 58.100 0.085 0.000 1.133 125 Y CB -0.282 38.203 38.460 0.041 0.000 0.987 125 Y HN 0.285 nan 8.280 nan 0.000 0.502 126 R N -0.168 120.438 120.500 0.177 0.000 2.091 126 R HA -0.176 4.165 4.340 0.003 0.000 0.238 126 R C 1.976 178.292 176.300 0.027 0.000 1.136 126 R CA 2.119 58.264 56.100 0.074 0.000 0.959 126 R CB -0.533 29.784 30.300 0.028 0.000 0.856 126 R HN 0.260 nan 8.270 nan 0.000 0.437 127 T N 0.348 114.894 114.554 -0.014 0.000 2.652 127 T HA -0.149 4.202 4.350 0.003 0.000 0.267 127 T C 1.603 176.217 174.700 -0.144 0.000 1.039 127 T CA 1.426 63.459 62.100 -0.112 0.000 1.153 127 T CB -0.419 68.325 68.868 -0.207 0.000 0.863 127 T HN 0.423 nan 8.240 nan 0.000 0.428 128 H N 0.324 119.377 119.070 -0.027 0.000 2.457 128 H HA 0.109 4.666 4.556 0.002 0.000 0.294 128 H C 2.304 177.627 175.328 -0.008 0.000 1.064 128 H CA 0.898 56.926 56.048 -0.032 0.000 1.330 128 H CB -0.210 29.509 29.762 -0.072 0.000 1.395 128 H HN 0.358 nan 8.280 nan 0.000 0.541 129 I N 0.577 121.217 120.570 0.117 0.000 2.333 129 I HA -0.185 3.986 4.170 0.003 0.000 0.246 129 I C 2.241 178.375 176.117 0.029 0.000 1.106 129 I CA 0.735 62.085 61.300 0.083 0.000 1.411 129 I CB -0.024 38.033 38.000 0.094 0.000 1.082 129 I HN 0.002 nan 8.210 nan 0.000 0.420 130 K N 0.999 121.402 120.400 0.005 0.000 2.209 130 K HA -0.104 4.217 4.320 0.003 0.000 0.204 130 K C 2.099 178.673 176.600 -0.044 0.000 1.048 130 K CA 1.084 57.354 56.287 -0.029 0.000 0.940 130 K CB -0.332 32.147 32.500 -0.035 0.000 0.729 130 K HN 0.355 nan 8.250 nan 0.000 0.451 131 R N 0.180 120.660 120.500 -0.033 0.000 2.092 131 R HA 0.027 4.369 4.340 0.003 0.000 0.231 131 R C 2.313 178.599 176.300 -0.024 0.000 1.119 131 R CA 1.045 57.125 56.100 -0.034 0.000 0.970 131 R CB -0.123 30.160 30.300 -0.029 0.000 0.864 131 R HN 0.167 nan 8.270 nan 0.000 0.440 132 I N -1.065 119.500 120.570 -0.007 0.000 2.556 132 I HA -0.057 4.114 4.170 0.003 0.000 0.251 132 I C 0.712 176.807 176.117 -0.036 0.000 1.105 132 I CA 0.613 61.910 61.300 -0.006 0.000 1.436 132 I CB 0.162 38.176 38.000 0.023 0.000 1.139 132 I HN 0.073 nan 8.210 nan 0.000 0.438 133 N N 1.789 120.463 118.700 -0.044 0.000 2.664 133 N HA 0.204 4.946 4.740 0.003 0.000 0.257 133 N C -2.106 173.325 175.510 -0.132 0.000 1.108 133 N CA -1.380 51.616 53.050 -0.091 0.000 0.822 133 N CB 1.487 39.974 38.487 -0.001 0.000 1.199 133 N HN -0.105 nan 8.380 nan 0.000 0.529 134 P HA -0.121 nan 4.420 nan 0.000 0.234 134 P C 0.384 177.606 177.300 -0.131 0.000 1.167 134 P CA 0.866 63.853 63.100 -0.187 0.000 0.763 134 P CB 0.204 31.782 31.700 -0.203 0.000 0.835 135 H N -0.322 118.756 119.070 0.014 0.000 2.470 135 H HA 0.056 4.614 4.556 0.003 0.000 0.289 135 H C 0.791 176.129 175.328 0.017 0.000 1.033 135 H CA 0.189 56.246 56.048 0.015 0.000 1.331 135 H CB -0.742 29.030 29.762 0.017 0.000 1.414 135 H HN 0.004 nan 8.280 nan 0.000 0.545 136 V N 2.759 122.741 119.914 0.113 0.000 2.485 136 V HA -0.037 4.084 4.120 0.003 0.000 0.287 136 V C 0.795 176.913 176.094 0.040 0.000 1.022 136 V CA -0.137 62.208 62.300 0.076 0.000 1.067 136 V CB 0.920 32.780 31.823 0.062 0.000 0.967 136 V HN 0.296 nan 8.190 nan 0.000 0.479 137 E N 4.269 124.493 120.200 0.040 0.000 2.313 137 E HA 0.482 4.833 4.350 0.003 0.000 0.276 137 E C -1.301 175.266 176.600 -0.055 0.000 1.031 137 E CA -0.432 55.961 56.400 -0.012 0.000 0.857 137 E CB 1.392 31.121 29.700 0.048 0.000 1.040 137 E HN 0.515 nan 8.360 nan 0.000 0.408 138 V N 4.655 124.458 119.914 -0.185 0.000 2.577 138 V HA 0.319 4.440 4.120 0.003 0.000 0.303 138 V C -1.225 174.670 176.094 -0.332 0.000 1.042 138 V CA -0.850 61.359 62.300 -0.153 0.000 0.872 138 V CB 1.610 33.408 31.823 -0.042 0.000 0.998 138 V HN 0.722 nan 8.190 nan 0.000 0.423 139 H N 1.668 120.751 119.070 0.022 0.000 2.589 139 H HA 0.745 5.303 4.556 0.003 0.000 0.351 139 H C 0.315 175.546 175.328 -0.161 0.000 1.074 139 H CA -0.147 55.902 56.048 0.002 0.000 1.203 139 H CB 2.116 31.953 29.762 0.125 0.000 1.558 139 H HN 0.919 nan 8.280 nan 0.000 0.522 140 G N 1.289 110.063 108.800 -0.042 0.000 2.416 140 G HA2 0.540 4.501 3.960 0.003 0.000 0.329 140 G HA3 0.540 4.501 3.960 0.003 0.000 0.329 140 G C -1.275 173.489 174.900 -0.227 0.000 1.173 140 G CA -0.637 44.378 45.100 -0.143 0.000 0.929 140 G HN 0.493 nan 8.290 nan 0.000 0.475 141 V N 1.194 120.919 119.914 -0.315 0.000 2.525 141 V HA 0.669 4.790 4.120 0.003 0.000 0.299 141 V C 0.471 176.439 176.094 -0.210 0.000 1.034 141 V CA -1.027 61.081 62.300 -0.321 0.000 0.863 141 V CB 1.290 32.745 31.823 -0.614 0.000 0.999 141 V HN 1.131 nan 8.190 nan 0.000 0.423 142 A N 3.037 125.776 122.820 -0.136 0.000 2.401 142 A HA 0.477 4.799 4.320 0.003 0.000 0.259 142 A C 0.221 177.674 177.584 -0.220 0.000 1.103 142 A CA -0.134 51.832 52.037 -0.118 0.000 0.789 142 A CB 0.160 19.124 19.000 -0.059 0.000 1.035 142 A HN 0.991 nan 8.150 nan 0.000 0.491 143 C N 4.783 123.901 119.300 -0.304 0.000 3.276 143 C HA 0.297 4.759 4.460 0.003 0.000 0.226 143 C C -0.893 173.844 174.990 -0.423 0.000 1.502 143 C CA -0.630 57.986 59.018 -0.669 0.000 1.488 143 C CB -0.242 26.525 27.740 -1.621 0.000 2.014 143 C HN 0.827 nan 8.230 nan 0.000 0.492 144 P HA -0.190 nan 4.420 nan 0.000 0.218 144 P C 1.574 178.888 177.300 0.024 0.000 1.152 144 P CA 2.227 65.302 63.100 -0.040 0.000 0.857 144 P CB 0.152 31.839 31.700 -0.021 0.000 0.787 145 G N -1.663 107.160 108.800 0.038 0.000 2.598 145 G HA2 -0.137 3.825 3.960 0.003 0.000 0.215 145 G HA3 -0.137 3.825 3.960 0.003 0.000 0.215 145 G C 1.451 176.541 174.900 0.316 0.000 1.131 145 G CA -0.158 45.037 45.100 0.158 0.000 0.785 145 G HN 0.259 nan 8.290 nan 0.000 0.539 146 F N 0.153 120.086 119.950 -0.029 0.000 2.146 146 F HA -0.101 4.427 4.527 0.002 0.000 0.298 146 F C 2.743 178.600 175.800 0.095 0.000 1.096 146 F CA 0.073 58.048 58.000 -0.041 0.000 1.275 146 F CB -0.101 38.712 39.000 -0.311 0.000 1.008 146 F HN -0.017 nan 8.300 nan 0.000 0.480 147 V N 0.800 120.891 119.914 0.294 0.000 2.255 147 V HA -0.229 3.893 4.120 0.003 0.000 0.247 147 V C -0.566 175.620 176.094 0.154 0.000 1.051 147 V CA 2.104 64.450 62.300 0.076 0.000 1.018 147 V CB -1.747 29.994 31.823 -0.136 0.000 0.641 147 V HN 0.159 nan 8.190 nan 0.000 0.445 148 P HA -0.164 nan 4.420 nan 0.000 0.215 148 P C 1.906 179.312 177.300 0.178 0.000 1.153 148 P CA 1.202 64.387 63.100 0.142 0.000 0.853 148 P CB -0.098 31.665 31.700 0.104 0.000 0.788 149 L N -0.585 120.746 121.223 0.179 0.000 2.012 149 L HA -0.159 4.183 4.340 0.003 0.000 0.210 149 L C 2.151 179.193 176.870 0.287 0.000 1.073 149 L CA 1.985 56.929 54.840 0.173 0.000 0.748 149 L CB -1.121 41.005 42.059 0.111 0.000 0.891 149 L HN -0.169 nan 8.230 nan 0.000 0.431 150 V N -0.572 119.568 119.914 0.377 0.000 2.323 150 V HA -0.178 3.944 4.120 0.003 0.000 0.244 150 V C 2.519 178.984 176.094 0.617 0.000 1.041 150 V CA 1.642 64.283 62.300 0.568 0.000 1.025 150 V CB -0.609 31.513 31.823 0.498 0.000 0.656 150 V HN 0.443 nan 8.190 nan 0.000 0.451 151 E N 0.245 120.759 120.200 0.523 0.000 2.110 151 E HA -0.242 4.109 4.350 0.003 0.000 0.193 151 E C 1.956 178.757 176.600 0.334 0.000 0.988 151 E CA 1.146 57.823 56.400 0.461 0.000 0.804 151 E CB -0.167 29.775 29.700 0.403 0.000 0.745 151 E HN 0.671 nan 8.360 nan 0.000 0.458 152 Q N 0.080 120.017 119.800 0.229 0.000 2.329 152 Q HA 0.074 4.416 4.340 0.003 0.000 0.208 152 Q C -0.294 175.771 176.000 0.108 0.000 0.934 152 Q CA -0.222 55.652 55.803 0.117 0.000 0.951 152 Q CB 0.143 28.923 28.738 0.069 0.000 1.017 152 Q HN 0.144 nan 8.270 nan 0.000 0.490 153 M N 0.683 120.400 119.600 0.194 0.000 2.573 153 M HA -0.229 4.252 4.480 0.003 0.000 0.184 153 M C -0.300 175.909 176.300 -0.152 0.000 0.953 153 M CA 0.917 56.241 55.300 0.041 0.000 0.592 153 M CB -1.244 31.364 32.600 0.014 0.000 1.151 153 M HN 0.291 nan 8.290 nan 0.000 0.850 154 R N -0.228 120.212 120.500 -0.099 0.000 2.566 154 R HA 0.180 4.522 4.340 0.003 0.000 0.388 154 R C 1.005 177.251 176.300 -0.091 0.000 0.989 154 R CA 0.199 56.236 56.100 -0.106 0.000 1.164 154 R CB -0.095 30.201 30.300 -0.008 0.000 1.459 154 R HN 0.673 nan 8.270 nan 0.000 0.553 155 Y N -1.693 118.640 120.300 0.056 0.000 2.529 155 Y HA 0.251 4.802 4.550 0.002 0.000 0.290 155 Y C 1.782 177.691 175.900 0.015 0.000 1.177 155 Y CA 0.023 58.134 58.100 0.019 0.000 1.305 155 Y CB -0.164 38.319 38.460 0.038 0.000 1.047 155 Y HN -0.182 nan 8.280 nan 0.000 0.522 156 S N 0.317 115.875 115.700 -0.236 0.000 2.446 156 S HA -0.069 4.403 4.470 0.003 0.000 0.225 156 S C 0.337 174.917 174.600 -0.033 0.000 1.016 156 S CA 0.254 58.387 58.200 -0.112 0.000 0.943 156 S CB -0.591 62.483 63.200 -0.209 0.000 0.786 156 S HN 0.658 nan 8.310 nan 0.000 0.508 157 D N 0.601 120.977 120.400 -0.040 0.000 2.280 157 D HA 0.333 4.975 4.640 0.003 0.000 0.236 157 D C -2.280 174.015 176.300 -0.009 0.000 1.082 157 D CA -2.306 51.682 54.000 -0.020 0.000 0.834 157 D CB 1.141 41.924 40.800 -0.028 0.000 1.100 157 D HN 0.005 nan 8.370 nan 0.000 0.486 158 P HA -0.156 nan 4.420 nan 0.000 0.218 158 P C 1.174 178.469 177.300 -0.008 0.000 1.146 158 P CA 1.349 64.450 63.100 0.002 0.000 0.813 158 P CB 0.257 31.963 31.700 0.010 0.000 0.778 159 T N -0.728 113.820 114.554 -0.010 0.000 2.643 159 T HA -0.112 4.240 4.350 0.003 0.000 0.264 159 T C 1.755 176.446 174.700 -0.016 0.000 1.045 159 T CA 1.252 63.344 62.100 -0.012 0.000 1.155 159 T CB -0.765 68.096 68.868 -0.011 0.000 0.863 159 T HN 0.088 nan 8.240 nan 0.000 0.420 160 I N 1.384 121.943 120.570 -0.018 0.000 2.277 160 I HA -0.119 4.053 4.170 0.003 0.000 0.243 160 I C 3.000 179.095 176.117 -0.037 0.000 1.094 160 I CA 1.416 62.704 61.300 -0.019 0.000 1.393 160 I CB -0.727 37.263 38.000 -0.016 0.000 1.078 160 I HN 0.395 nan 8.210 nan 0.000 0.417 161 T N -1.031 113.494 114.554 -0.048 0.000 2.759 161 T HA -0.203 4.149 4.350 0.003 0.000 0.269 161 T C 2.051 176.678 174.700 -0.122 0.000 1.042 161 T CA 1.646 63.686 62.100 -0.099 0.000 1.140 161 T CB -0.814 68.001 68.868 -0.088 0.000 0.864 161 T HN 0.452 nan 8.240 nan 0.000 0.455 162 S N 1.839 117.497 115.700 -0.071 0.000 2.382 162 S HA -0.033 4.438 4.470 0.003 0.000 0.228 162 S C 2.105 176.688 174.600 -0.029 0.000 1.027 162 S CA 0.988 59.158 58.200 -0.050 0.000 0.991 162 S CB -0.945 62.254 63.200 -0.002 0.000 0.823 162 S HN 0.597 nan 8.310 nan 0.000 0.469 163 I N 1.362 121.924 120.570 -0.014 0.000 2.142 163 I HA -0.137 4.035 4.170 0.003 0.000 0.240 163 I C 2.534 178.666 176.117 0.025 0.000 1.078 163 I CA 1.282 62.595 61.300 0.023 0.000 1.343 163 I CB -0.553 37.456 38.000 0.015 0.000 1.046 163 I HN 0.220 nan 8.210 nan 0.000 0.405 164 V N 1.129 121.034 119.914 -0.015 0.000 2.343 164 V HA -0.271 3.850 4.120 0.003 0.000 0.247 164 V C 2.299 178.394 176.094 0.002 0.000 1.051 164 V CA 1.782 64.085 62.300 0.005 0.000 1.036 164 V CB -0.432 31.385 31.823 -0.010 0.000 0.654 164 V HN 0.332 nan 8.190 nan 0.000 0.451 165 I N -0.622 119.853 120.570 -0.159 0.000 2.179 165 I HA -0.273 3.899 4.170 0.003 0.000 0.242 165 I C 2.588 178.477 176.117 -0.380 0.000 1.088 165 I CA 1.965 63.087 61.300 -0.298 0.000 1.357 165 I CB -0.678 36.969 38.000 -0.588 0.000 1.051 165 I HN 0.442 nan 8.210 nan 0.000 0.409 166 H N 1.050 119.884 119.070 -0.393 0.000 2.319 166 H HA -0.196 4.361 4.556 0.003 0.000 0.299 166 H C 2.087 177.400 175.328 -0.025 0.000 1.092 166 H CA 1.520 57.464 56.048 -0.173 0.000 1.302 166 H CB 0.205 30.006 29.762 0.065 0.000 1.373 166 H HN 0.289 nan 8.280 nan 0.000 0.497 167 Q N -0.141 119.633 119.800 -0.044 0.000 2.291 167 Q HA -0.072 4.269 4.340 0.003 0.000 0.206 167 Q C 2.057 178.020 176.000 -0.062 0.000 0.976 167 Q CA 1.514 57.282 55.803 -0.059 0.000 0.875 167 Q CB -0.229 28.524 28.738 0.025 0.000 0.927 167 Q HN 0.553 nan 8.270 nan 0.000 0.450 168 T N -0.094 114.433 114.554 -0.045 0.000 2.983 168 T HA 0.143 4.494 4.350 0.003 0.000 0.250 168 T C 1.616 176.311 174.700 -0.009 0.000 1.037 168 T CA 0.308 62.386 62.100 -0.037 0.000 1.142 168 T CB 0.181 69.019 68.868 -0.049 0.000 0.876 168 T HN 0.143 nan 8.240 nan 0.000 0.455 169 L N 1.555 122.759 121.223 -0.031 0.000 2.667 169 L HA 0.289 4.631 4.340 0.003 0.000 0.232 169 L C 2.139 179.177 176.870 0.280 0.000 1.138 169 L CA -0.118 54.807 54.840 0.143 0.000 0.921 169 L CB -0.232 41.864 42.059 0.062 0.000 1.180 169 L HN 0.308 nan 8.230 nan 0.000 0.487 170 K N 0.466 120.895 120.400 0.047 0.000 2.044 170 K HA -0.217 4.105 4.320 0.003 0.000 0.210 170 K C 1.856 178.503 176.600 0.079 0.000 1.049 170 K CA 1.492 57.758 56.287 -0.034 0.000 0.927 170 K CB -0.279 31.972 32.500 -0.415 0.000 0.713 170 K HN 0.047 nan 8.250 nan 0.000 0.443 171 R N -0.503 120.041 120.500 0.074 0.000 2.293 171 R HA -0.064 4.278 4.340 0.003 0.000 0.219 171 R C 0.623 176.774 176.300 -0.248 0.000 1.091 171 R CA 1.420 57.456 56.100 -0.108 0.000 1.004 171 R CB -0.225 29.955 30.300 -0.201 0.000 0.865 171 R HN 0.513 nan 8.270 nan 0.000 0.469 172 W N -1.723 119.642 121.300 0.109 0.000 2.870 172 W HA 0.365 5.027 4.660 0.003 0.000 0.358 172 W C 1.470 178.174 176.519 0.309 0.000 1.043 172 W CA -0.897 56.548 57.345 0.168 0.000 1.692 172 W CB 0.041 29.619 29.460 0.196 0.000 1.100 172 W HN -0.058 nan 8.180 nan 0.000 0.557 173 R N 1.300 122.053 120.500 0.422 0.000 2.185 173 R HA -0.152 4.189 4.340 0.003 0.000 0.247 173 R C 0.432 176.866 176.300 0.223 0.000 1.159 173 R CA 1.550 57.790 56.100 0.233 0.000 0.988 173 R CB -0.143 30.095 30.300 -0.103 0.000 0.871 173 R HN 0.018 nan 8.270 nan 0.000 0.458 174 N N 0.335 119.127 118.700 0.152 0.000 2.433 174 N HA 0.030 4.772 4.740 0.003 0.000 0.270 174 N C -0.889 174.656 175.510 0.058 0.000 1.354 174 N CA 0.151 53.250 53.050 0.082 0.000 0.889 174 N CB 1.325 39.821 38.487 0.015 0.000 1.285 174 N HN 0.174 nan 8.380 nan 0.000 0.503 175 S N -0.185 115.581 115.700 0.110 0.000 2.589 175 S HA 0.175 4.647 4.470 0.003 0.000 0.265 175 S C 1.246 175.863 174.600 0.030 0.000 1.342 175 S CA -0.241 57.995 58.200 0.059 0.000 1.005 175 S CB 1.550 64.867 63.200 0.195 0.000 0.909 175 S HN 0.040 nan 8.310 nan 0.000 0.555 176 E N 0.812 121.020 120.200 0.013 0.000 2.268 176 E HA 0.001 4.353 4.350 0.003 0.000 0.195 176 E C 0.359 176.971 176.600 0.021 0.000 0.995 176 E CA 0.380 56.790 56.400 0.016 0.000 0.836 176 E CB -0.529 29.185 29.700 0.023 0.000 0.763 176 E HN 0.620 nan 8.360 nan 0.000 0.491 177 S N 2.683 118.402 115.700 0.032 0.000 2.575 177 S HA -0.052 4.419 4.470 0.003 0.000 0.295 177 S C 0.789 175.359 174.600 -0.050 0.000 1.267 177 S CA 0.260 58.466 58.200 0.011 0.000 1.074 177 S CB 0.374 63.578 63.200 0.008 0.000 0.829 177 S HN 0.278 nan 8.310 nan 0.000 0.497 178 D N 1.129 121.512 120.400 -0.028 0.000 2.349 178 D HA 0.058 4.699 4.640 0.003 0.000 0.214 178 D C 0.008 176.282 176.300 -0.044 0.000 1.063 178 D CA 0.032 54.011 54.000 -0.037 0.000 0.847 178 D CB 0.201 40.999 40.800 -0.003 0.000 0.933 178 D HN 0.361 nan 8.370 nan 0.000 0.513 179 T N -0.138 114.384 114.554 -0.053 0.000 2.916 179 T HA 0.538 4.890 4.350 0.003 0.000 0.298 179 T C -1.008 173.639 174.700 -0.089 0.000 1.031 179 T CA -0.627 61.448 62.100 -0.042 0.000 0.993 179 T CB 2.550 71.420 68.868 0.003 0.000 1.045 179 T HN -0.157 nan 8.240 nan 0.000 0.454 180 V N 3.999 123.859 119.914 -0.091 0.000 2.531 180 V HA 0.541 4.662 4.120 0.003 0.000 0.301 180 V C -0.472 175.599 176.094 -0.039 0.000 1.034 180 V CA -0.862 61.371 62.300 -0.112 0.000 0.865 180 V CB 1.797 33.510 31.823 -0.183 0.000 0.995 180 V HN 0.800 nan 8.190 nan 0.000 0.424 181 I N 5.117 125.641 120.570 -0.076 0.000 2.336 181 I HA 0.351 4.522 4.170 0.003 0.000 0.292 181 I C -0.142 175.951 176.117 -0.041 0.000 0.991 181 I CA -0.471 60.783 61.300 -0.076 0.000 1.227 181 I CB 1.483 39.349 38.000 -0.224 0.000 1.366 181 I HN 0.410 nan 8.210 nan 0.000 0.466 182 L N 6.777 128.044 121.223 0.072 0.000 2.395 182 L HA 0.227 4.568 4.340 0.003 0.000 0.268 182 L C 1.219 178.116 176.870 0.045 0.000 1.223 182 L CA -0.203 54.754 54.840 0.194 0.000 1.093 182 L CB -0.055 42.163 42.059 0.266 0.000 1.349 182 L HN 0.791 nan 8.230 nan 0.000 0.427 183 G N 1.408 110.162 108.800 -0.078 0.000 3.471 183 G HA2 0.215 4.176 3.960 0.003 0.000 0.254 183 G HA3 0.215 4.176 3.960 0.003 0.000 0.254 183 G C -0.217 174.578 174.900 -0.175 0.000 1.199 183 G CA -0.068 44.980 45.100 -0.087 0.000 1.683 183 G HN 0.591 nan 8.290 nan 0.000 0.625 184 C N 0.257 119.333 119.300 -0.374 0.000 3.090 184 C HA 0.490 4.952 4.460 0.003 0.000 0.347 184 C C 1.879 176.718 174.990 -0.251 0.000 1.147 184 C CA 0.185 58.895 59.018 -0.512 0.000 1.305 184 C CB 0.856 27.749 27.740 -1.410 0.000 1.692 184 C HN 0.570 nan 8.230 nan 0.000 0.506 185 T N 0.741 115.285 114.554 -0.017 0.000 2.803 185 T HA -0.195 4.156 4.350 0.003 0.000 0.269 185 T C 1.113 175.851 174.700 0.063 0.000 1.052 185 T CA 2.239 64.377 62.100 0.063 0.000 1.136 185 T CB -0.425 68.517 68.868 0.122 0.000 0.864 185 T HN 0.903 nan 8.240 nan 0.000 0.467 186 H N -0.193 118.890 119.070 0.022 0.000 2.482 186 H HA 0.208 4.765 4.556 0.002 0.000 0.286 186 H C 1.726 177.173 175.328 0.198 0.000 1.017 186 H CA 0.587 56.716 56.048 0.135 0.000 1.322 186 H CB -0.533 29.401 29.762 0.287 0.000 1.426 186 H HN 0.339 nan 8.280 nan 0.000 0.546 187 Y N 0.233 120.627 120.300 0.156 0.000 2.384 187 Y HA -0.065 4.487 4.550 0.003 0.000 0.289 187 Y C -0.675 175.227 175.900 0.004 0.000 1.152 187 Y CA -0.087 58.075 58.100 0.103 0.000 1.258 187 Y CB -1.720 36.840 38.460 0.166 0.000 0.979 187 Y HN 0.314 nan 8.280 nan 0.000 0.549 188 P HA -0.146 nan 4.420 nan 0.000 0.218 188 P C 1.711 178.935 177.300 -0.128 0.000 1.148 188 P CA 1.095 64.191 63.100 -0.007 0.000 0.822 188 P CB 0.037 31.663 31.700 -0.124 0.000 0.784 189 L N -1.595 119.439 121.223 -0.316 0.000 2.353 189 L HA -0.072 4.270 4.340 0.003 0.000 0.220 189 L C 1.725 178.440 176.870 -0.258 0.000 1.133 189 L CA 1.628 56.145 54.840 -0.538 0.000 0.798 189 L CB -1.207 40.239 42.059 -1.020 0.000 0.922 189 L HN 0.139 nan 8.230 nan 0.000 0.445 190 L N -3.035 118.126 121.223 -0.102 0.000 2.728 190 L HA -0.013 4.328 4.340 0.003 0.000 0.238 190 L C 1.998 178.869 176.870 0.000 0.000 1.143 190 L CA -0.265 54.530 54.840 -0.076 0.000 0.937 190 L CB -0.363 41.564 42.059 -0.220 0.000 1.225 190 L HN 0.055 nan 8.230 nan 0.000 0.507 191 Y N 1.965 122.242 120.300 -0.038 0.000 2.002 191 Y HA -0.451 4.101 4.550 0.002 0.000 0.268 191 Y C 2.717 178.660 175.900 0.073 0.000 1.177 191 Y CA 2.449 60.561 58.100 0.021 0.000 1.111 191 Y CB 0.038 38.484 38.460 -0.022 0.000 0.952 191 Y HN 0.085 nan 8.280 nan 0.000 0.491 192 K N -0.488 120.049 120.400 0.229 0.000 2.009 192 K HA -0.187 4.135 4.320 0.003 0.000 0.210 192 K C -0.669 175.990 176.600 0.099 0.000 1.049 192 K CA 1.988 58.380 56.287 0.176 0.000 0.929 192 K CB -1.166 31.442 32.500 0.180 0.000 0.714 192 K HN 0.270 nan 8.250 nan 0.000 0.440 193 P HA -0.144 nan 4.420 nan 0.000 0.215 193 P C 1.181 178.467 177.300 -0.023 0.000 1.153 193 P CA 1.320 64.418 63.100 -0.003 0.000 0.853 193 P CB 0.050 31.711 31.700 -0.066 0.000 0.788 194 I N -2.764 117.774 120.570 -0.055 0.000 2.353 194 I HA -0.237 3.934 4.170 0.003 0.000 0.248 194 I C 2.381 178.567 176.117 0.114 0.000 1.119 194 I CA 1.161 62.450 61.300 -0.018 0.000 1.417 194 I CB -0.515 37.491 38.000 0.009 0.000 1.078 194 I HN -0.080 nan 8.210 nan 0.000 0.421 195 Y N 2.108 122.356 120.300 -0.087 0.000 2.114 195 Y HA -0.311 4.240 4.550 0.003 0.000 0.284 195 Y C 2.194 178.125 175.900 0.053 0.000 1.143 195 Y CA 1.871 59.938 58.100 -0.055 0.000 1.135 195 Y CB -0.270 38.043 38.460 -0.245 0.000 0.980 195 Y HN 0.185 nan 8.280 nan 0.000 0.499 196 D N -1.005 119.453 120.400 0.097 0.000 2.178 196 D HA -0.218 4.424 4.640 0.003 0.000 0.202 196 D C 1.908 178.180 176.300 -0.047 0.000 0.974 196 D CA 1.353 55.364 54.000 0.019 0.000 0.841 196 D CB -0.777 40.078 40.800 0.092 0.000 0.953 196 D HN 0.481 nan 8.370 nan 0.000 0.478 197 Y N 0.572 120.763 120.300 -0.181 0.000 2.165 197 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 197 Y C 1.526 177.219 175.900 -0.345 0.000 1.155 197 Y CA 1.389 59.310 58.100 -0.299 0.000 1.164 197 Y CB -0.540 37.642 38.460 -0.462 0.000 0.978 197 Y HN -0.115 nan 8.280 nan 0.000 0.513 198 F N 0.111 119.987 119.950 -0.123 0.000 2.769 198 F HA 0.228 4.757 4.527 0.002 0.000 0.304 198 F C 1.813 177.465 175.800 -0.247 0.000 1.158 198 F CA 0.503 58.382 58.000 -0.201 0.000 1.398 198 F CB -0.236 38.700 39.000 -0.108 0.000 1.094 198 F HN 0.189 nan 8.300 nan 0.000 0.553 199 G N 0.326 109.039 108.800 -0.145 0.000 2.168 199 G HA2 -0.201 3.760 3.960 0.003 0.000 0.257 199 G HA3 -0.201 3.760 3.960 0.003 0.000 0.257 199 G C 1.219 175.996 174.900 -0.206 0.000 0.997 199 G CA 0.178 45.192 45.100 -0.144 0.000 0.708 199 G HN 1.097 nan 8.290 nan 0.000 0.520 200 G N -0.132 108.397 108.800 -0.451 0.000 2.168 200 G HA2 -0.280 3.682 3.960 0.003 0.000 0.257 200 G HA3 -0.280 3.682 3.960 0.003 0.000 0.257 200 G C 0.993 175.707 174.900 -0.310 0.000 0.997 200 G CA 1.486 46.123 45.100 -0.772 0.000 0.708 200 G HN 1.840 nan 8.290 nan 0.000 0.520 201 K N -0.533 119.760 120.400 -0.177 0.000 2.404 201 K HA 0.340 4.661 4.320 0.003 0.000 0.194 201 K C 0.639 177.199 176.600 -0.067 0.000 1.023 201 K CA 0.108 56.351 56.287 -0.073 0.000 1.094 201 K CB 0.462 32.938 32.500 -0.041 0.000 0.841 201 K HN 0.261 nan 8.250 nan 0.000 0.523 202 K N 1.173 121.508 120.400 -0.109 0.000 2.378 202 K HA 0.242 4.563 4.320 0.003 0.000 0.252 202 K C -1.076 175.531 176.600 0.010 0.000 0.931 202 K CA -0.690 55.534 56.287 -0.105 0.000 0.794 202 K CB 2.250 34.573 32.500 -0.295 0.000 1.181 202 K HN -0.142 nan 8.250 nan 0.000 0.425 203 T N 1.939 116.523 114.554 0.050 0.000 2.794 203 T HA 0.179 4.531 4.350 0.003 0.000 0.296 203 T C -0.186 174.583 174.700 0.114 0.000 0.949 203 T CA -0.444 61.738 62.100 0.137 0.000 1.101 203 T CB 0.566 69.496 68.868 0.103 0.000 0.905 203 T HN 0.144 nan 8.240 nan 0.000 0.516 204 V N 5.764 125.790 119.914 0.186 0.000 2.394 204 V HA 0.436 4.558 4.120 0.003 0.000 0.282 204 V C 0.145 176.373 176.094 0.224 0.000 1.031 204 V CA -0.742 61.640 62.300 0.137 0.000 0.881 204 V CB 1.041 32.843 31.823 -0.034 0.000 0.982 204 V HN 0.766 nan 8.190 nan 0.000 0.451 205 I N 3.502 124.168 120.570 0.160 0.000 2.354 205 I HA 0.369 4.541 4.170 0.003 0.000 0.292 205 I C 0.306 176.519 176.117 0.160 0.000 0.989 205 I CA 0.015 61.408 61.300 0.154 0.000 1.188 205 I CB 1.796 39.856 38.000 0.100 0.000 1.342 205 I HN 0.523 nan 8.210 nan 0.000 0.457 206 S N 3.422 119.215 115.700 0.156 0.000 2.525 206 S HA 0.193 4.665 4.470 0.003 0.000 0.278 206 S C 1.050 175.696 174.600 0.077 0.000 1.234 206 S CA -0.584 57.689 58.200 0.122 0.000 1.058 206 S CB 1.788 65.036 63.200 0.079 0.000 0.983 206 S HN 0.678 nan 8.310 nan 0.000 0.495 207 S N 3.088 118.832 115.700 0.073 0.000 2.368 207 S HA -0.072 4.399 4.470 0.003 0.000 0.224 207 S C 2.251 176.872 174.600 0.036 0.000 1.029 207 S CA 1.277 59.517 58.200 0.067 0.000 0.988 207 S CB -0.602 62.641 63.200 0.073 0.000 0.838 207 S HN 0.902 nan 8.310 nan 0.000 0.462 208 G N 1.837 110.646 108.800 0.015 0.000 2.446 208 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 208 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 208 G C 1.406 176.301 174.900 -0.009 0.000 1.168 208 G CA 0.999 46.097 45.100 -0.003 0.000 0.771 208 G HN 0.402 nan 8.290 nan 0.000 0.551 209 L N 0.553 121.765 121.223 -0.017 0.000 1.989 209 L HA -0.040 4.301 4.340 0.003 0.000 0.211 209 L C 2.671 179.537 176.870 -0.007 0.000 1.071 209 L CA 2.097 56.923 54.840 -0.024 0.000 0.749 209 L CB -0.399 41.638 42.059 -0.036 0.000 0.890 209 L HN 0.127 nan 8.230 nan 0.000 0.431 210 E N -0.897 119.310 120.200 0.011 0.000 2.106 210 E HA -0.132 4.219 4.350 0.003 0.000 0.192 210 E C 2.149 178.754 176.600 0.009 0.000 0.984 210 E CA 1.608 58.018 56.400 0.017 0.000 0.806 210 E CB -0.652 29.071 29.700 0.038 0.000 0.750 210 E HN 0.525 nan 8.360 nan 0.000 0.458 211 T N 1.301 115.860 114.554 0.009 0.000 2.821 211 T HA -0.064 4.288 4.350 0.003 0.000 0.267 211 T C 1.939 176.633 174.700 -0.010 0.000 1.046 211 T CA 1.325 63.424 62.100 -0.000 0.000 1.139 211 T CB -0.150 68.721 68.868 0.006 0.000 0.871 211 T HN 0.265 nan 8.240 nan 0.000 0.454 212 A N 1.757 124.572 122.820 -0.008 0.000 1.902 212 A HA -0.093 4.229 4.320 0.003 0.000 0.217 212 A C 2.304 179.876 177.584 -0.019 0.000 1.181 212 A CA 1.578 53.608 52.037 -0.011 0.000 0.623 212 A CB -0.560 18.435 19.000 -0.009 0.000 0.818 212 A HN 0.392 nan 8.150 nan 0.000 0.443 213 R N -0.326 120.163 120.500 -0.018 0.000 2.081 213 R HA -0.172 4.169 4.340 0.003 0.000 0.235 213 R C 2.090 178.362 176.300 -0.045 0.000 1.131 213 R CA 1.863 57.949 56.100 -0.023 0.000 0.960 213 R CB -0.255 30.038 30.300 -0.012 0.000 0.856 213 R HN 0.669 nan 8.270 nan 0.000 0.436 214 E N -0.394 119.782 120.200 -0.040 0.000 2.208 214 E HA -0.103 4.248 4.350 0.003 0.000 0.193 214 E C 1.819 178.359 176.600 -0.099 0.000 0.988 214 E CA 0.812 57.176 56.400 -0.060 0.000 0.828 214 E CB 0.241 29.927 29.700 -0.025 0.000 0.763 214 E HN 0.166 nan 8.360 nan 0.000 0.478 215 V N 0.161 120.030 119.914 -0.075 0.000 2.358 215 V HA -0.237 3.884 4.120 0.003 0.000 0.246 215 V C 2.350 178.360 176.094 -0.139 0.000 1.047 215 V CA 1.826 64.072 62.300 -0.091 0.000 1.035 215 V CB -0.455 31.335 31.823 -0.055 0.000 0.658 215 V HN 0.317 nan 8.190 nan 0.000 0.452 216 S N -0.031 115.612 115.700 -0.095 0.000 2.368 216 S HA -0.204 4.268 4.470 0.003 0.000 0.225 216 S C 2.141 176.644 174.600 -0.161 0.000 1.030 216 S CA 1.727 59.899 58.200 -0.047 0.000 0.999 216 S CB -0.331 62.884 63.200 0.026 0.000 0.844 216 S HN 0.613 nan 8.310 nan 0.000 0.459 217 A N 1.185 123.838 122.820 -0.278 0.000 1.933 217 A HA 0.013 4.335 4.320 0.003 0.000 0.218 217 A C 2.133 179.094 177.584 -1.038 0.000 1.175 217 A CA 1.590 53.247 52.037 -0.634 0.000 0.628 217 A CB -0.836 17.820 19.000 -0.573 0.000 0.814 217 A HN 0.560 nan 8.150 nan 0.000 0.444 218 L N -0.196 120.683 121.223 -0.573 0.000 2.083 218 L HA -0.068 4.273 4.340 0.003 0.000 0.209 218 L C 2.234 178.938 176.870 -0.276 0.000 1.083 218 L CA 1.548 56.185 54.840 -0.338 0.000 0.752 218 L CB -0.566 41.414 42.059 -0.132 0.000 0.899 218 L HN 0.407 nan 8.230 nan 0.000 0.433 219 L N -1.389 119.607 121.223 -0.377 0.000 2.083 219 L HA -0.203 4.139 4.340 0.003 0.000 0.209 219 L C 2.280 178.895 176.870 -0.424 0.000 1.083 219 L CA 1.596 56.119 54.840 -0.528 0.000 0.752 219 L CB -0.973 40.475 42.059 -1.018 0.000 0.899 219 L HN 0.272 nan 8.230 nan 0.000 0.433 220 T N -0.299 114.102 114.554 -0.255 0.000 2.701 220 T HA -0.137 4.214 4.350 0.003 0.000 0.263 220 T C 1.691 176.472 174.700 0.135 0.000 1.040 220 T CA 1.299 63.440 62.100 0.070 0.000 1.147 220 T CB -0.405 68.501 68.868 0.064 0.000 0.865 220 T HN 0.196 nan 8.240 nan 0.000 0.426 221 F N 2.010 121.968 119.950 0.013 0.000 2.154 221 F HA -0.149 4.380 4.527 0.003 0.000 0.301 221 F C 2.630 178.426 175.800 -0.007 0.000 1.087 221 F CA 0.858 58.860 58.000 0.003 0.000 1.274 221 F CB -0.335 38.661 39.000 -0.007 0.000 1.009 221 F HN 0.244 nan 8.300 nan 0.000 0.485 222 S N -1.403 114.393 115.700 0.160 0.000 2.557 222 S HA 0.076 4.547 4.470 0.003 0.000 0.223 222 S C 0.295 174.919 174.600 0.040 0.000 0.969 222 S CA -0.387 57.858 58.200 0.075 0.000 0.927 222 S CB -0.387 62.834 63.200 0.036 0.000 0.806 222 S HN 0.375 nan 8.310 nan 0.000 0.489 223 N N 1.891 120.623 118.700 0.055 0.000 2.725 223 N HA -0.147 4.595 4.740 0.003 0.000 0.251 223 N C -0.428 175.098 175.510 0.027 0.000 1.031 223 N CA 0.970 54.057 53.050 0.062 0.000 0.720 223 N CB -1.264 37.259 38.487 0.061 0.000 0.930 223 N HN 0.736 nan 8.380 nan 0.000 0.543 224 E N -0.461 119.716 120.200 -0.039 0.000 2.651 224 E HA 0.078 4.429 4.350 0.003 0.000 0.208 224 E C -0.298 176.256 176.600 -0.076 0.000 0.997 224 E CA -0.322 56.045 56.400 -0.056 0.000 1.020 224 E CB 0.464 30.119 29.700 -0.076 0.000 1.052 224 E HN 0.334 nan 8.360 nan 0.000 0.465 225 H N 0.946 120.010 119.070 -0.010 0.000 2.848 225 H HA 0.152 4.710 4.556 0.003 0.000 0.341 225 H C 0.485 175.809 175.328 -0.006 0.000 1.060 225 H CA 0.142 56.183 56.048 -0.012 0.000 1.444 225 H CB 0.845 30.602 29.762 -0.008 0.000 1.446 225 H HN 0.190 nan 8.280 nan 0.000 0.583 226 A N 3.720 126.607 122.820 0.111 0.000 2.386 226 A HA 0.201 4.523 4.320 0.003 0.000 0.246 226 A C 0.534 178.158 177.584 0.067 0.000 1.089 226 A CA -0.369 51.702 52.037 0.057 0.000 0.790 226 A CB 0.298 19.311 19.000 0.022 0.000 1.042 226 A HN 0.720 nan 8.150 nan 0.000 0.497 227 S N -0.901 114.825 115.700 0.044 0.000 2.624 227 S HA 0.306 4.778 4.470 0.003 0.000 0.263 227 S C -0.167 174.473 174.600 0.067 0.000 1.287 227 S CA -0.219 58.018 58.200 0.062 0.000 0.990 227 S CB 0.115 63.346 63.200 0.051 0.000 0.950 227 S HN 0.573 nan 8.310 nan 0.000 0.561 228 Y N 1.943 122.237 120.300 -0.011 0.000 2.805 228 Y HA 0.081 4.633 4.550 0.003 0.000 0.331 228 Y C 0.057 175.941 175.900 -0.026 0.000 1.241 228 Y CA 0.459 58.546 58.100 -0.022 0.000 1.546 228 Y CB -0.263 38.180 38.460 -0.028 0.000 1.248 228 Y HN 0.441 nan 8.280 nan 0.000 0.559 229 T N 7.115 121.233 114.554 -0.727 0.000 3.008 229 T HA 0.119 4.471 4.350 0.003 0.000 0.328 229 T C 0.700 174.958 174.700 -0.737 0.000 1.020 229 T CA -0.600 61.151 62.100 -0.582 0.000 1.043 229 T CB 1.079 69.787 68.868 -0.267 0.000 1.010 229 T HN 0.841 nan 8.240 nan 0.000 0.466 230 E N 1.619 121.313 120.200 -0.843 0.000 2.058 230 E HA -0.141 4.211 4.350 0.003 0.000 0.194 230 E C 0.085 176.301 176.600 -0.640 0.000 0.997 230 E CA 1.094 57.077 56.400 -0.695 0.000 0.801 230 E CB 0.232 29.630 29.700 -0.503 0.000 0.746 230 E HN 0.547 nan 8.360 nan 0.000 0.450 231 H N -0.090 118.875 119.070 -0.174 0.000 2.541 231 H HA 0.300 4.857 4.556 0.003 0.000 0.246 231 H C -2.405 172.813 175.328 -0.183 0.000 1.341 231 H CA -2.230 53.739 56.048 -0.132 0.000 1.469 231 H CB 0.791 30.503 29.762 -0.082 0.000 1.472 231 H HN 0.115 nan 8.280 nan 0.000 0.503 232 P HA -0.030 nan 4.420 nan 0.000 0.264 232 P C 0.036 177.083 177.300 -0.421 0.000 1.193 232 P CA 0.064 62.966 63.100 -0.329 0.000 0.763 232 P CB 0.861 32.281 31.700 -0.467 0.000 0.810 233 D N 2.737 122.997 120.400 -0.234 0.000 2.558 233 D HA 0.057 4.699 4.640 0.003 0.000 0.221 233 D C 0.451 176.696 176.300 -0.091 0.000 1.143 233 D CA 0.072 53.993 54.000 -0.133 0.000 1.010 233 D CB -0.360 40.421 40.800 -0.032 0.000 1.068 233 D HN 0.361 nan 8.370 nan 0.000 0.511 234 H N 1.118 120.200 119.070 0.021 0.000 2.852 234 H HA 0.282 4.839 4.556 0.002 0.000 0.362 234 H C 0.848 176.017 175.328 -0.265 0.000 1.122 234 H CA 0.397 56.395 56.048 -0.083 0.000 1.419 234 H CB 1.081 30.788 29.762 -0.091 0.000 1.401 234 H HN 0.130 nan 8.280 nan 0.000 0.609 235 R N 1.275 121.484 120.500 -0.484 0.000 2.673 235 R HA 0.407 4.749 4.340 0.003 0.000 0.281 235 R C -1.178 174.562 176.300 -0.933 0.000 0.991 235 R CA -0.684 54.967 56.100 -0.747 0.000 0.896 235 R CB 1.614 31.198 30.300 -1.193 0.000 1.201 235 R HN 0.301 nan 8.270 nan 0.000 0.457 236 F N 2.110 121.673 119.950 -0.646 0.000 2.520 236 F HA 0.560 5.089 4.527 0.002 0.000 0.322 236 F C -0.532 174.875 175.800 -0.655 0.000 1.103 236 F CA -0.692 57.082 58.000 -0.377 0.000 0.926 236 F CB 1.301 40.183 39.000 -0.197 0.000 1.154 236 F HN 0.279 nan 8.300 nan 0.000 0.453 237 F N 1.360 121.409 119.950 0.164 0.000 2.577 237 F HA 0.872 5.401 4.527 0.002 0.000 0.318 237 F C -0.226 175.650 175.800 0.127 0.000 1.065 237 F CA -1.202 56.858 58.000 0.100 0.000 0.929 237 F CB 2.081 41.113 39.000 0.054 0.000 1.237 237 F HN 0.559 nan 8.300 nan 0.000 0.468 238 A N -0.037 122.944 122.820 0.267 0.000 2.547 238 A HA 0.577 4.899 4.320 0.003 0.000 0.297 238 A C -0.404 177.257 177.584 0.128 0.000 1.056 238 A CA -0.660 51.480 52.037 0.172 0.000 0.688 238 A CB 0.979 20.056 19.000 0.128 0.000 1.282 238 A HN 0.858 nan 8.150 nan 0.000 0.400 239 T N -0.343 114.266 114.554 0.091 0.000 3.607 239 T HA 0.560 4.911 4.350 0.003 0.000 0.225 239 T C 0.602 175.331 174.700 0.048 0.000 0.904 239 T CA 0.456 62.593 62.100 0.061 0.000 0.962 239 T CB -0.705 68.183 68.868 0.033 0.000 1.221 239 T HN 2.189 nan 8.240 nan 0.000 0.641 240 G N 0.284 109.116 108.800 0.054 0.000 2.317 240 G HA2 0.241 4.203 3.960 0.003 0.000 0.293 240 G HA3 0.241 4.203 3.960 0.003 0.000 0.293 240 G C -1.859 173.066 174.900 0.041 0.000 1.287 240 G CA -0.950 44.175 45.100 0.043 0.000 0.850 240 G HN 0.269 nan 8.290 nan 0.000 0.515 241 D N 0.555 120.976 120.400 0.034 0.000 2.520 241 D HA 0.162 4.804 4.640 0.003 0.000 0.243 241 D C 1.818 178.135 176.300 0.030 0.000 1.160 241 D CA 0.942 54.958 54.000 0.027 0.000 0.877 241 D CB 1.073 41.887 40.800 0.022 0.000 1.150 241 D HN 0.572 nan 8.370 nan 0.000 0.494 242 T N 0.244 114.807 114.554 0.015 0.000 3.148 242 T HA -0.024 4.327 4.350 0.003 0.000 0.253 242 T C 1.604 176.291 174.700 -0.021 0.000 1.134 242 T CA 0.331 62.429 62.100 -0.003 0.000 1.051 242 T CB 0.034 68.890 68.868 -0.019 0.000 0.959 242 T HN 0.287 nan 8.240 nan 0.000 0.525 243 T N 1.284 115.838 114.554 -0.001 0.000 2.622 243 T HA -0.182 4.170 4.350 0.003 0.000 0.266 243 T C 1.549 176.257 174.700 0.014 0.000 1.047 243 T CA 1.763 63.861 62.100 -0.004 0.000 1.159 243 T CB -0.658 68.214 68.868 0.007 0.000 0.863 243 T HN 0.697 nan 8.240 nan 0.000 0.422 244 H N 0.372 119.397 119.070 -0.074 0.000 2.290 244 H HA -0.009 4.548 4.556 0.002 0.000 0.298 244 H C 2.505 177.743 175.328 -0.150 0.000 1.087 244 H CA 1.550 57.539 56.048 -0.098 0.000 1.291 244 H CB -0.263 29.460 29.762 -0.066 0.000 1.369 244 H HN 0.311 nan 8.280 nan 0.000 0.492 245 I N 0.593 121.033 120.570 -0.216 0.000 2.286 245 I HA -0.236 3.936 4.170 0.003 0.000 0.248 245 I C 1.936 177.853 176.117 -0.334 0.000 1.115 245 I CA 1.514 62.617 61.300 -0.329 0.000 1.392 245 I CB -0.148 37.758 38.000 -0.156 0.000 1.065 245 I HN 0.281 nan 8.210 nan 0.000 0.418 246 T N 1.358 115.769 114.554 -0.239 0.000 2.746 246 T HA -0.134 4.218 4.350 0.003 0.000 0.267 246 T C 1.665 176.205 174.700 -0.267 0.000 1.039 246 T CA 1.585 63.533 62.100 -0.254 0.000 1.142 246 T CB -0.331 68.433 68.868 -0.172 0.000 0.866 246 T HN 0.423 nan 8.240 nan 0.000 0.444 247 N N 1.186 119.750 118.700 -0.226 0.000 2.188 247 N HA -0.001 4.740 4.740 0.003 0.000 0.184 247 N C 1.810 177.129 175.510 -0.320 0.000 1.018 247 N CA 0.764 53.689 53.050 -0.209 0.000 0.858 247 N CB -0.250 38.164 38.487 -0.121 0.000 0.989 247 N HN 0.284 nan 8.380 nan 0.000 0.426 248 I N 1.611 121.889 120.570 -0.488 0.000 2.252 248 I HA -0.148 4.024 4.170 0.003 0.000 0.245 248 I C 2.270 178.014 176.117 -0.622 0.000 1.102 248 I CA 0.692 61.526 61.300 -0.778 0.000 1.385 248 I CB -0.871 36.486 38.000 -1.071 0.000 1.064 248 I HN 0.053 nan 8.210 nan 0.000 0.414 249 I N 0.776 121.052 120.570 -0.490 0.000 2.208 249 I HA -0.324 3.848 4.170 0.003 0.000 0.245 249 I C 2.521 178.471 176.117 -0.277 0.000 1.097 249 I CA 1.422 62.472 61.300 -0.416 0.000 1.363 249 I CB -0.303 37.339 38.000 -0.597 0.000 1.051 249 I HN 0.240 nan 8.210 nan 0.000 0.413 250 K N 0.233 120.481 120.400 -0.253 0.000 2.025 250 K HA -0.225 4.097 4.320 0.003 0.000 0.207 250 K C 2.066 178.611 176.600 -0.092 0.000 1.049 250 K CA 1.451 57.644 56.287 -0.157 0.000 0.933 250 K CB -0.174 32.242 32.500 -0.140 0.000 0.714 250 K HN 0.135 nan 8.250 nan 0.000 0.438 251 E N 0.245 120.373 120.200 -0.120 0.000 2.051 251 E HA -0.179 4.173 4.350 0.003 0.000 0.192 251 E C 1.587 178.307 176.600 0.199 0.000 0.991 251 E CA 1.440 57.836 56.400 -0.006 0.000 0.799 251 E CB -0.036 29.609 29.700 -0.093 0.000 0.748 251 E HN 0.290 nan 8.360 nan 0.000 0.449 252 W N -0.216 121.040 121.300 -0.072 0.000 2.525 252 W HA 0.218 4.879 4.660 0.003 0.000 0.288 252 W C 1.817 178.282 176.519 -0.090 0.000 1.200 252 W CA 0.264 57.561 57.345 -0.080 0.000 1.349 252 W CB -0.587 28.803 29.460 -0.115 0.000 1.102 252 W HN 0.091 nan 8.180 nan 0.000 0.558 253 L N 0.642 121.930 121.223 0.108 0.000 2.585 253 L HA 0.125 4.466 4.340 0.003 0.000 0.226 253 L C 0.560 177.431 176.870 0.003 0.000 1.113 253 L CA 0.391 55.246 54.840 0.026 0.000 0.876 253 L CB -0.843 41.196 42.059 -0.033 0.000 1.072 253 L HN -0.008 nan 8.230 nan 0.000 0.468 254 N N 1.354 120.053 118.700 -0.002 0.000 2.738 254 N HA -0.209 4.533 4.740 0.003 0.000 0.249 254 N C -1.084 174.407 175.510 -0.032 0.000 1.047 254 N CA 0.552 53.595 53.050 -0.012 0.000 0.707 254 N CB -1.185 37.308 38.487 0.009 0.000 0.937 254 N HN 0.347 nan 8.380 nan 0.000 0.545 255 L N -0.169 121.009 121.223 -0.074 0.000 2.431 255 L HA 0.487 4.828 4.340 0.003 0.000 0.266 255 L C -0.243 176.546 176.870 -0.136 0.000 0.978 255 L CA -0.950 53.840 54.840 -0.084 0.000 0.822 255 L CB 2.142 44.153 42.059 -0.080 0.000 1.310 255 L HN 0.025 nan 8.230 nan 0.000 0.409 256 S N 2.492 118.128 115.700 -0.106 0.000 2.423 256 S HA 0.575 5.046 4.470 0.003 0.000 0.317 256 S C -0.174 174.351 174.600 -0.125 0.000 1.065 256 S CA -0.613 57.514 58.200 -0.120 0.000 1.111 256 S CB 1.118 64.268 63.200 -0.084 0.000 0.968 256 S HN 0.419 nan 8.310 nan 0.000 0.474 257 V N 1.253 121.056 119.914 -0.185 0.000 3.155 257 V HA 0.677 4.798 4.120 0.003 0.000 0.313 257 V C -0.824 175.178 176.094 -0.154 0.000 1.162 257 V CA -1.208 60.994 62.300 -0.164 0.000 1.048 257 V CB 1.962 33.638 31.823 -0.245 0.000 1.092 257 V HN 0.596 nan 8.190 nan 0.000 0.447 258 N N 1.402 120.035 118.700 -0.111 0.000 2.609 258 N HA 0.399 5.141 4.740 0.003 0.000 0.234 258 N C -0.668 174.770 175.510 -0.119 0.000 1.001 258 N CA -0.135 52.853 53.050 -0.104 0.000 0.926 258 N CB 1.531 39.969 38.487 -0.081 0.000 1.130 258 N HN 0.616 nan 8.380 nan 0.000 0.510 259 V N 2.309 122.148 119.914 -0.126 0.000 2.470 259 V HA 0.033 4.154 4.120 0.003 0.000 0.276 259 V C 0.720 176.758 176.094 -0.092 0.000 1.040 259 V CA -0.292 61.944 62.300 -0.107 0.000 1.008 259 V CB 0.318 32.087 31.823 -0.090 0.000 0.990 259 V HN 0.452 nan 8.190 nan 0.000 0.477 260 E N 4.521 124.628 120.200 -0.155 0.000 2.194 260 E HA 0.302 4.653 4.350 0.003 0.000 0.284 260 E C 0.063 176.711 176.600 0.079 0.000 1.035 260 E CA -0.473 55.892 56.400 -0.059 0.000 0.836 260 E CB 1.062 30.692 29.700 -0.116 0.000 1.070 260 E HN 0.486 nan 8.360 nan 0.000 0.401 261 R N 4.327 124.875 120.500 0.080 0.000 2.347 261 R HA 0.308 4.649 4.340 0.003 0.000 0.304 261 R C -0.118 176.263 176.300 0.135 0.000 1.072 261 R CA -0.005 56.154 56.100 0.098 0.000 0.980 261 R CB 0.214 30.549 30.300 0.059 0.000 0.986 261 R HN 0.640 nan 8.270 nan 0.000 0.448 262 I N -1.080 119.578 120.570 0.146 0.000 3.466 262 I HA 0.632 4.803 4.170 0.003 0.000 0.311 262 I C -1.094 175.071 176.117 0.079 0.000 1.155 262 I CA -1.033 60.347 61.300 0.133 0.000 0.959 262 I CB 2.547 40.654 38.000 0.178 0.000 1.332 262 I HN 0.418 nan 8.210 nan 0.000 0.483 263 S N 0.603 116.336 115.700 0.055 0.000 2.540 263 S HA 0.427 4.899 4.470 0.003 0.000 0.275 263 S C -0.251 174.357 174.600 0.013 0.000 1.123 263 S CA -0.569 57.648 58.200 0.028 0.000 0.907 263 S CB 2.040 65.253 63.200 0.021 0.000 1.081 263 S HN 0.747 nan 8.310 nan 0.000 0.476 264 V N 1.251 121.165 119.914 0.001 0.000 3.095 264 V HA 0.446 4.567 4.120 0.003 0.000 0.388 264 V C 0.682 176.772 176.094 -0.006 0.000 1.286 264 V CA 0.412 62.709 62.300 -0.005 0.000 1.406 264 V CB -1.776 30.041 31.823 -0.010 0.000 1.363 264 V HN 1.113 nan 8.190 nan 0.000 0.532 265 N N 0.389 119.087 118.700 -0.003 0.000 1.961 265 N HA -0.309 4.432 4.740 0.003 0.000 0.215 265 N C 0.370 175.879 175.510 -0.002 0.000 0.579 265 N CA 2.284 55.333 53.050 -0.002 0.000 4.210 265 N CB -1.083 37.404 38.487 -0.002 0.000 0.734 265 N HN 1.116 nan 8.380 nan 0.000 0.239 266 D N 0.000 120.397 120.400 -0.005 0.000 6.856 266 D HA 0.000 4.642 4.640 0.003 0.000 0.175 266 D CA 0.000 nan 54.000 nan 0.000 0.868 266 D CB 0.000 nan 40.800 nan 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683