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 3pnx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXENKKXNLL LFSGDYDKAL ASLIIANAAR EXEIEVTIFC AFWGLLLLRD DATA SEQUENCE PEKASQEDKS LYEQAFSSLT PREAEELPLS KXNLGGIGKK XLLEXXKEEK DATA SEQUENCE APKLSDLLSG ARKKEVKFYA XQLSVEIXGF KKEELFPEVQ IXDVKEYLKN DATA SEQUENCE ALESDLQLFI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 N N 1.654 120.355 118.700 0.001 0.000 2.230 3 N HA 0.084 4.823 4.740 -0.003 0.000 0.202 3 N C 0.668 176.178 175.510 0.001 0.000 1.119 3 N CA -0.157 52.894 53.050 0.001 0.000 0.851 3 N CB 0.047 38.534 38.487 0.000 0.000 0.990 3 N HN -0.051 nan 8.380 nan 0.000 0.497 4 K N 0.676 121.077 120.400 0.001 0.000 2.138 4 K HA 0.423 4.741 4.320 -0.003 0.000 0.251 4 K C -0.287 176.314 176.600 0.002 0.000 1.015 4 K CA 0.059 56.347 56.287 0.001 0.000 0.917 4 K CB 1.109 33.611 32.500 0.003 0.000 1.021 4 K HN 0.366 nan 8.250 nan 0.000 0.485 8 L N 2.895 124.217 121.223 0.166 0.000 2.322 8 L HA 0.564 4.903 4.340 -0.003 0.000 0.281 8 L C 0.184 177.188 176.870 0.223 0.000 1.014 8 L CA -0.868 54.072 54.840 0.165 0.000 0.815 8 L CB 2.132 44.252 42.059 0.101 0.000 1.247 8 L HN 0.410 nan 8.230 nan 0.000 0.421 9 L N 4.785 126.124 121.223 0.195 0.000 2.259 9 L HA 0.355 4.693 4.340 -0.003 0.000 0.288 9 L C -0.692 176.129 176.870 -0.082 0.000 1.051 9 L CA -0.751 54.154 54.840 0.108 0.000 0.824 9 L CB 1.171 43.249 42.059 0.032 0.000 1.206 9 L HN 0.486 nan 8.230 nan 0.000 0.429 10 L N 5.200 126.415 121.223 -0.013 0.000 2.282 10 L HA 0.173 4.511 4.340 -0.003 0.000 0.287 10 L C 0.031 176.876 176.870 -0.043 0.000 1.075 10 L CA 0.452 55.272 54.840 -0.033 0.000 0.839 10 L CB 0.709 42.789 42.059 0.035 0.000 1.219 10 L HN 0.637 nan 8.230 nan 0.000 0.434 11 F N 2.127 121.908 119.950 -0.281 0.000 2.374 11 F HA 0.274 4.801 4.527 -0.001 0.000 0.291 11 F C 1.256 177.134 175.800 0.130 0.000 1.084 11 F CA 0.059 57.987 58.000 -0.120 0.000 1.413 11 F CB 0.350 39.147 39.000 -0.340 0.000 1.099 11 F HN 0.435 nan 8.300 nan 0.000 0.534 12 S N 0.296 116.164 115.700 0.280 0.000 2.576 12 S HA 0.415 4.884 4.470 -0.003 0.000 0.276 12 S C 0.787 175.481 174.600 0.156 0.000 1.339 12 S CA 0.026 58.385 58.200 0.264 0.000 1.039 12 S CB 1.003 64.336 63.200 0.222 0.000 0.902 12 S HN 0.419 nan 8.310 nan 0.000 0.516 13 G N 1.584 110.477 108.800 0.156 0.000 3.936 13 G HA2 0.232 4.190 3.960 -0.003 0.000 0.296 13 G HA3 0.232 4.190 3.960 -0.003 0.000 0.296 13 G C -0.593 174.350 174.900 0.071 0.000 1.121 13 G CA -0.445 44.736 45.100 0.135 0.000 0.899 13 G HN 0.541 nan 8.290 nan 0.000 0.542 14 D N -0.062 120.378 120.400 0.067 0.000 2.177 14 D HA 0.129 4.768 4.640 -0.003 0.000 0.247 14 D C 0.486 176.851 176.300 0.109 0.000 1.063 14 D CA -0.594 53.452 54.000 0.075 0.000 0.867 14 D CB 1.987 42.826 40.800 0.065 0.000 1.168 14 D HN 0.080 nan 8.370 nan 0.000 0.445 15 Y N 2.429 122.735 120.300 0.010 0.000 2.114 15 Y HA -0.310 4.239 4.550 -0.003 0.000 0.282 15 Y C 1.946 177.859 175.900 0.020 0.000 1.165 15 Y CA 2.185 60.293 58.100 0.013 0.000 1.148 15 Y CB 0.275 38.737 38.460 0.003 0.000 0.972 15 Y HN 0.415 nan 8.280 nan 0.000 0.504 16 D N -0.543 119.992 120.400 0.225 0.000 2.144 16 D HA -0.164 4.474 4.640 -0.003 0.000 0.200 16 D C 1.682 178.018 176.300 0.060 0.000 0.978 16 D CA 1.404 55.490 54.000 0.142 0.000 0.833 16 D CB -0.550 40.330 40.800 0.132 0.000 0.961 16 D HN 0.372 nan 8.370 nan 0.000 0.470 17 K N 0.643 121.079 120.400 0.060 0.000 2.062 17 K HA 0.081 4.400 4.320 -0.003 0.000 0.205 17 K C 2.367 178.982 176.600 0.025 0.000 1.051 17 K CA 1.040 57.358 56.287 0.052 0.000 0.941 17 K CB -0.125 32.420 32.500 0.075 0.000 0.719 17 K HN 0.139 nan 8.250 nan 0.000 0.440 18 A N 1.701 124.518 122.820 -0.005 0.000 1.902 18 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 18 A C 2.130 179.669 177.584 -0.076 0.000 1.181 18 A CA 1.226 53.239 52.037 -0.040 0.000 0.623 18 A CB -0.678 18.272 19.000 -0.083 0.000 0.818 18 A HN 0.152 nan 8.150 nan 0.000 0.443 19 L N -0.843 120.301 121.223 -0.131 0.000 1.989 19 L HA -0.265 4.073 4.340 -0.003 0.000 0.211 19 L C 3.169 180.021 176.870 -0.030 0.000 1.071 19 L CA 1.346 56.120 54.840 -0.112 0.000 0.749 19 L CB -0.630 41.378 42.059 -0.085 0.000 0.890 19 L HN 0.473 nan 8.230 nan 0.000 0.431 20 A N -0.042 122.778 122.820 -0.000 0.000 1.908 20 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 20 A C 2.520 180.118 177.584 0.023 0.000 1.181 20 A CA 2.265 54.314 52.037 0.020 0.000 0.627 20 A CB -0.825 18.196 19.000 0.034 0.000 0.818 20 A HN 0.565 nan 8.150 nan 0.000 0.445 21 S N -0.120 115.596 115.700 0.026 0.000 2.382 21 S HA -0.090 4.378 4.470 -0.003 0.000 0.228 21 S C 1.853 176.473 174.600 0.034 0.000 1.027 21 S CA 1.571 59.793 58.200 0.037 0.000 0.991 21 S CB -0.627 62.602 63.200 0.049 0.000 0.823 21 S HN 0.459 nan 8.310 nan 0.000 0.469 22 L N 0.235 121.474 121.223 0.027 0.000 2.270 22 L HA 0.190 4.528 4.340 -0.003 0.000 0.210 22 L C 2.501 179.381 176.870 0.016 0.000 1.104 22 L CA 0.541 55.401 54.840 0.033 0.000 0.804 22 L CB -0.488 41.591 42.059 0.032 0.000 0.937 22 L HN 0.304 nan 8.230 nan 0.000 0.450 23 I N 0.318 120.894 120.570 0.009 0.000 2.179 23 I HA -0.323 3.845 4.170 -0.003 0.000 0.242 23 I C 2.414 178.538 176.117 0.013 0.000 1.088 23 I CA 1.646 62.952 61.300 0.010 0.000 1.357 23 I CB -0.137 37.870 38.000 0.012 0.000 1.051 23 I HN 0.143 nan 8.210 nan 0.000 0.409 24 I N 0.590 121.170 120.570 0.017 0.000 2.179 24 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 24 I C 2.760 178.883 176.117 0.010 0.000 1.088 24 I CA 1.433 62.743 61.300 0.017 0.000 1.357 24 I CB -0.522 37.493 38.000 0.025 0.000 1.051 24 I HN 0.187 nan 8.210 nan 0.000 0.409 25 A N 0.771 123.595 122.820 0.007 0.000 1.898 25 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 25 A C 2.120 179.698 177.584 -0.011 0.000 1.181 25 A CA 1.668 53.699 52.037 -0.011 0.000 0.620 25 A CB -0.632 18.350 19.000 -0.030 0.000 0.819 25 A HN 0.411 nan 8.150 nan 0.000 0.442 26 N N 0.395 119.096 118.700 0.001 0.000 2.142 26 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 26 N C 1.984 177.494 175.510 0.000 0.000 1.023 26 N CA 1.491 54.542 53.050 0.002 0.000 0.852 26 N CB -0.465 38.025 38.487 0.006 0.000 0.998 26 N HN 0.454 nan 8.380 nan 0.000 0.424 27 A N 1.262 124.084 122.820 0.003 0.000 1.902 27 A HA -0.022 4.296 4.320 -0.003 0.000 0.217 27 A C 2.414 179.999 177.584 0.002 0.000 1.181 27 A CA 1.943 53.982 52.037 0.004 0.000 0.623 27 A CB -0.806 18.198 19.000 0.007 0.000 0.818 27 A HN 0.328 nan 8.150 nan 0.000 0.443 28 A N -0.320 122.500 122.820 0.000 0.000 1.865 28 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 28 A C 2.208 179.789 177.584 -0.006 0.000 1.191 28 A CA 1.724 53.760 52.037 -0.002 0.000 0.623 28 A CB -0.511 18.487 19.000 -0.004 0.000 0.826 28 A HN 0.388 nan 8.150 nan 0.000 0.444 29 R N 0.698 121.191 120.500 -0.011 0.000 2.091 29 R HA -0.055 4.283 4.340 -0.003 0.000 0.238 29 R C 0.909 177.205 176.300 -0.006 0.000 1.136 29 R CA 0.972 57.065 56.100 -0.012 0.000 0.959 29 R CB -0.909 29.381 30.300 -0.016 0.000 0.856 29 R HN 0.757 nan 8.270 nan 0.000 0.437 33 I N 2.388 122.957 120.570 -0.003 0.000 2.496 33 I HA 0.034 4.202 4.170 -0.003 0.000 0.285 33 I C 0.823 176.936 176.117 -0.007 0.000 1.080 33 I CA 0.207 61.505 61.300 -0.003 0.000 1.404 33 I CB 0.514 38.514 38.000 -0.001 0.000 1.403 33 I HN 0.094 nan 8.210 nan 0.000 0.539 34 E N 5.864 126.062 120.200 -0.004 0.000 2.324 34 E HA 0.253 4.601 4.350 -0.003 0.000 0.271 34 E C -1.351 175.243 176.600 -0.009 0.000 1.028 34 E CA -0.345 56.051 56.400 -0.005 0.000 0.890 34 E CB 0.894 30.596 29.700 0.005 0.000 1.004 34 E HN 0.345 nan 8.360 nan 0.000 0.431 35 V N 4.249 124.145 119.914 -0.030 0.000 2.487 35 V HA 0.296 4.414 4.120 -0.003 0.000 0.298 35 V C -0.240 175.815 176.094 -0.065 0.000 1.028 35 V CA -0.750 61.523 62.300 -0.045 0.000 0.860 35 V CB 2.066 33.843 31.823 -0.077 0.000 0.991 35 V HN 0.708 nan 8.190 nan 0.000 0.427 36 T N 6.130 120.683 114.554 -0.002 0.000 2.792 36 T HA 0.648 4.996 4.350 -0.003 0.000 0.280 36 T C -0.349 174.390 174.700 0.064 0.000 0.990 36 T CA -0.156 61.978 62.100 0.058 0.000 0.960 36 T CB 0.947 69.948 68.868 0.222 0.000 0.939 36 T HN 0.411 nan 8.240 nan 0.000 0.439 37 I N 3.583 124.142 120.570 -0.019 0.000 2.354 37 I HA 0.361 4.529 4.170 -0.003 0.000 0.286 37 I C -0.818 175.463 176.117 0.274 0.000 1.007 37 I CA -0.804 60.543 61.300 0.078 0.000 1.167 37 I CB 1.061 39.026 38.000 -0.058 0.000 1.320 37 I HN 0.544 nan 8.210 nan 0.000 0.458 38 F N 7.262 127.329 119.950 0.196 0.000 2.350 38 F HA 0.382 4.908 4.527 -0.002 0.000 0.365 38 F C 0.112 175.971 175.800 0.099 0.000 1.122 38 F CA -0.642 57.485 58.000 0.210 0.000 1.139 38 F CB 0.368 39.512 39.000 0.239 0.000 1.220 38 F HN 0.385 nan 8.300 nan 0.000 0.499 39 C N 5.468 124.612 119.300 -0.259 0.000 2.369 39 C HA 0.850 5.308 4.460 -0.003 0.000 0.358 39 C C 0.370 175.063 174.990 -0.494 0.000 1.274 39 C CA -0.490 58.372 59.018 -0.260 0.000 1.935 39 C CB -0.611 27.050 27.740 -0.131 0.000 2.431 39 C HN 0.953 nan 8.230 nan 0.000 0.545 40 A N 2.748 125.380 122.820 -0.314 0.000 2.475 40 A HA 0.888 5.206 4.320 -0.003 0.000 0.301 40 A C -0.215 177.250 177.584 -0.198 0.000 1.059 40 A CA -0.348 51.517 52.037 -0.286 0.000 0.710 40 A CB 0.449 19.442 19.000 -0.013 0.000 1.288 40 A HN 0.792 nan 8.150 nan 0.000 0.408 41 F N -1.506 118.198 119.950 -0.409 0.000 2.797 41 F HA -0.409 4.117 4.527 -0.003 0.000 0.230 41 F C 1.524 176.968 175.800 -0.593 0.000 1.480 41 F CA 3.055 60.645 58.000 -0.684 0.000 1.923 41 F CB -1.128 37.252 39.000 -1.034 0.000 0.481 41 F HN 0.789 nan 8.300 nan 0.000 0.259 42 W N 0.454 121.646 121.300 -0.180 0.000 2.425 42 W HA 0.171 4.829 4.660 -0.004 0.000 0.277 42 W C 2.288 178.760 176.519 -0.079 0.000 1.231 42 W CA 0.850 58.146 57.345 -0.083 0.000 1.248 42 W CB -1.180 28.206 29.460 -0.123 0.000 1.117 42 W HN 0.476 nan 8.180 nan 0.000 0.568 43 G N 0.918 109.734 108.800 0.027 0.000 2.470 43 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 43 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 43 G C 1.443 176.324 174.900 -0.032 0.000 1.121 43 G CA 0.599 45.702 45.100 0.006 0.000 0.766 43 G HN 0.225 nan 8.290 nan 0.000 0.553 44 L N -0.065 121.120 121.223 -0.065 0.000 2.187 44 L HA -0.068 4.271 4.340 -0.003 0.000 0.213 44 L C 2.764 179.557 176.870 -0.129 0.000 1.100 44 L CA 0.529 55.309 54.840 -0.101 0.000 0.765 44 L CB -0.334 41.706 42.059 -0.033 0.000 0.904 44 L HN 0.253 nan 8.230 nan 0.000 0.437 45 L N -0.776 120.434 121.223 -0.022 0.000 2.191 45 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 45 L C 2.524 179.344 176.870 -0.083 0.000 1.103 45 L CA 0.611 55.421 54.840 -0.050 0.000 0.769 45 L CB -0.443 41.659 42.059 0.072 0.000 0.908 45 L HN 0.271 nan 8.230 nan 0.000 0.438 46 L N -0.052 121.138 121.223 -0.054 0.000 2.127 46 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 46 L C 2.026 178.856 176.870 -0.066 0.000 1.089 46 L CA 1.740 56.554 54.840 -0.044 0.000 0.757 46 L CB -0.193 41.861 42.059 -0.009 0.000 0.899 46 L HN 0.186 nan 8.230 nan 0.000 0.434 47 L N -0.949 120.167 121.223 -0.178 0.000 2.592 47 L HA 0.118 4.457 4.340 -0.003 0.000 0.227 47 L C 0.774 177.450 176.870 -0.323 0.000 1.127 47 L CA -0.281 54.351 54.840 -0.347 0.000 0.884 47 L CB -0.363 41.361 42.059 -0.558 0.000 1.065 47 L HN 0.061 nan 8.230 nan 0.000 0.457 48 R N 1.194 121.542 120.500 -0.253 0.000 2.442 48 R HA 0.072 4.411 4.340 -0.003 0.000 0.291 48 R C -0.196 176.048 176.300 -0.092 0.000 1.069 48 R CA -0.138 55.808 56.100 -0.257 0.000 1.022 48 R CB 0.610 30.731 30.300 -0.299 0.000 0.976 48 R HN -0.080 nan 8.270 nan 0.000 0.443 49 D N 4.737 125.096 120.400 -0.069 0.000 2.373 49 D HA 0.124 4.762 4.640 -0.003 0.000 0.227 49 D C -1.555 174.730 176.300 -0.025 0.000 1.091 49 D CA -2.313 51.684 54.000 -0.004 0.000 0.840 49 D CB 1.609 42.426 40.800 0.027 0.000 1.060 49 D HN 0.245 nan 8.370 nan 0.000 0.502 50 P HA -0.111 nan 4.420 nan 0.000 0.217 50 P C 0.861 178.155 177.300 -0.010 0.000 1.150 50 P CA 0.773 63.862 63.100 -0.018 0.000 0.832 50 P CB 0.582 32.273 31.700 -0.015 0.000 0.787 51 E N 0.302 120.497 120.200 -0.008 0.000 2.333 51 E HA -0.095 4.253 4.350 -0.003 0.000 0.198 51 E C 1.091 177.691 176.600 -0.001 0.000 1.007 51 E CA 1.003 57.400 56.400 -0.004 0.000 0.845 51 E CB -0.405 29.292 29.700 -0.005 0.000 0.766 51 E HN 0.415 nan 8.360 nan 0.000 0.507 52 K N -1.260 119.139 120.400 -0.002 0.000 3.084 52 K HA 0.677 4.995 4.320 -0.003 0.000 0.210 52 K C 0.105 176.707 176.600 0.003 0.000 1.137 52 K CA 0.005 56.293 56.287 0.002 0.000 1.010 52 K CB -0.053 32.449 32.500 0.002 0.000 0.806 52 K HN 0.125 nan 8.250 nan 0.000 0.460 53 A N 0.412 123.236 122.820 0.007 0.000 2.332 53 A HA 0.770 5.089 4.320 -0.003 0.000 0.258 53 A C 0.052 177.655 177.584 0.033 0.000 1.087 53 A CA -0.117 51.933 52.037 0.022 0.000 0.802 53 A CB 0.908 19.922 19.000 0.024 0.000 1.042 53 A HN 0.663 nan 8.150 nan 0.000 0.489 54 S N -1.235 114.496 115.700 0.053 0.000 2.570 54 S HA 0.479 4.947 4.470 -0.003 0.000 0.270 54 S C -0.708 173.928 174.600 0.059 0.000 1.149 54 S CA -0.516 57.713 58.200 0.047 0.000 0.837 54 S CB 1.432 64.656 63.200 0.041 0.000 1.124 54 S HN 0.618 nan 8.310 nan 0.000 0.465 55 Q N 0.712 120.537 119.800 0.042 0.000 2.139 55 Q HA 0.238 4.577 4.340 -0.003 0.000 0.219 55 Q C 0.120 176.135 176.000 0.026 0.000 0.805 55 Q CA 0.159 55.985 55.803 0.039 0.000 1.024 55 Q CB 0.803 29.559 28.738 0.030 0.000 1.163 55 Q HN 0.860 nan 8.270 nan 0.000 0.485 56 E N 1.753 121.968 120.200 0.025 0.000 2.265 56 E HA 0.168 4.516 4.350 -0.003 0.000 0.272 56 E C -0.355 176.253 176.600 0.013 0.000 1.067 56 E CA -0.370 56.039 56.400 0.016 0.000 0.900 56 E CB -0.317 29.392 29.700 0.016 0.000 1.017 56 E HN 0.160 nan 8.360 nan 0.000 0.431 57 D N 1.694 122.098 120.400 0.008 0.000 2.927 57 D HA -0.148 4.490 4.640 -0.003 0.000 0.236 57 D C -0.512 175.789 176.300 0.002 0.000 1.163 57 D CA 1.431 55.433 54.000 0.003 0.000 0.801 57 D CB -0.848 39.954 40.800 0.002 0.000 0.975 57 D HN 0.659 nan 8.370 nan 0.000 0.413 58 K N -0.157 120.243 120.400 0.001 0.000 2.385 58 K HA 0.582 4.900 4.320 -0.003 0.000 0.248 58 K C 0.462 177.059 176.600 -0.004 0.000 0.955 58 K CA -0.859 55.425 56.287 -0.004 0.000 0.816 58 K CB 1.673 34.173 32.500 0.001 0.000 1.250 58 K HN 0.171 nan 8.250 nan 0.000 0.434 59 S N 0.919 116.617 115.700 -0.003 0.000 2.587 59 S HA 0.085 4.553 4.470 -0.003 0.000 0.260 59 S C 1.382 175.980 174.600 -0.003 0.000 1.353 59 S CA -0.375 57.828 58.200 0.005 0.000 0.995 59 S CB 0.243 63.466 63.200 0.038 0.000 0.912 59 S HN 0.580 nan 8.310 nan 0.000 0.568 60 L N -0.151 121.045 121.223 -0.044 0.000 2.027 60 L HA -0.080 4.258 4.340 -0.003 0.000 0.206 60 L C 2.440 179.261 176.870 -0.082 0.000 1.074 60 L CA 1.464 56.245 54.840 -0.099 0.000 0.745 60 L CB -0.794 41.151 42.059 -0.189 0.000 0.898 60 L HN 0.700 nan 8.230 nan 0.000 0.433 61 Y N 0.774 121.071 120.300 -0.004 0.000 2.151 61 Y HA -0.286 4.262 4.550 -0.002 0.000 0.284 61 Y C 2.634 178.538 175.900 0.006 0.000 1.166 61 Y CA 1.543 59.644 58.100 0.002 0.000 1.163 61 Y CB -0.508 37.935 38.460 -0.029 0.000 0.974 61 Y HN 0.233 nan 8.280 nan 0.000 0.511 62 E N -0.377 119.894 120.200 0.119 0.000 2.077 62 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 62 E C 2.163 178.805 176.600 0.070 0.000 0.989 62 E CA 1.354 57.767 56.400 0.022 0.000 0.800 62 E CB -0.246 29.423 29.700 -0.051 0.000 0.746 62 E HN 0.601 nan 8.360 nan 0.000 0.452 63 Q N 0.282 120.116 119.800 0.056 0.000 2.061 63 Q HA -0.185 4.154 4.340 -0.003 0.000 0.204 63 Q C 2.287 178.335 176.000 0.080 0.000 0.984 63 Q CA 1.462 57.298 55.803 0.056 0.000 0.846 63 Q CB -0.221 28.531 28.738 0.024 0.000 0.902 63 Q HN 0.250 nan 8.270 nan 0.000 0.421 64 A N 0.548 123.422 122.820 0.089 0.000 1.877 64 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 64 A C 1.888 179.558 177.584 0.143 0.000 1.186 64 A CA 1.284 53.380 52.037 0.099 0.000 0.620 64 A CB -0.885 18.176 19.000 0.102 0.000 0.822 64 A HN 0.452 nan 8.150 nan 0.000 0.443 65 F N 0.839 120.815 119.950 0.043 0.000 2.095 65 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 65 F C 2.790 178.626 175.800 0.059 0.000 1.104 65 F CA 1.999 60.023 58.000 0.039 0.000 1.232 65 F CB -0.364 38.616 39.000 -0.033 0.000 0.987 65 F HN 0.249 nan 8.300 nan 0.000 0.475 66 S N -0.620 115.187 115.700 0.178 0.000 2.368 66 S HA -0.198 4.271 4.470 -0.003 0.000 0.225 66 S C 2.336 176.991 174.600 0.092 0.000 1.030 66 S CA 1.772 60.088 58.200 0.192 0.000 0.999 66 S CB -0.880 62.457 63.200 0.229 0.000 0.844 66 S HN 0.612 nan 8.310 nan 0.000 0.459 67 S N 0.719 116.453 115.700 0.058 0.000 2.428 67 S HA 0.149 4.617 4.470 -0.003 0.000 0.230 67 S C 1.763 176.361 174.600 -0.003 0.000 1.014 67 S CA 0.725 58.944 58.200 0.030 0.000 0.957 67 S CB -0.540 62.678 63.200 0.029 0.000 0.784 67 S HN 0.558 nan 8.310 nan 0.000 0.499 68 L N 1.863 123.068 121.223 -0.031 0.000 2.529 68 L HA 0.189 4.528 4.340 -0.003 0.000 0.223 68 L C 1.131 177.941 176.870 -0.100 0.000 1.113 68 L CA 0.390 55.200 54.840 -0.050 0.000 0.861 68 L CB -0.410 41.633 42.059 -0.026 0.000 1.012 68 L HN 0.457 nan 8.230 nan 0.000 0.461 69 T N -2.985 111.463 114.554 -0.176 0.000 2.912 69 T HA 0.406 4.755 4.350 -0.003 0.000 0.280 69 T C -2.517 172.135 174.700 -0.079 0.000 0.989 69 T CA -2.094 59.892 62.100 -0.190 0.000 0.995 69 T CB 0.853 69.475 68.868 -0.410 0.000 1.077 69 T HN -0.252 nan 8.240 nan 0.000 0.531 70 P HA 0.156 nan 4.420 nan 0.000 0.261 70 P C 0.263 177.552 177.300 -0.018 0.000 1.173 70 P CA -0.057 63.034 63.100 -0.015 0.000 0.760 70 P CB 0.358 32.064 31.700 0.010 0.000 0.783 71 R N 1.916 122.406 120.500 -0.016 0.000 2.300 71 R HA 0.081 4.420 4.340 -0.003 0.000 0.199 71 R C 0.674 176.951 176.300 -0.038 0.000 0.920 71 R CA 0.464 56.550 56.100 -0.024 0.000 1.046 71 R CB 0.116 30.410 30.300 -0.011 0.000 0.984 71 R HN 0.646 nan 8.270 nan 0.000 0.493 72 E N -2.568 117.618 120.200 -0.025 0.000 2.429 72 E HA 0.386 4.734 4.350 -0.003 0.000 0.280 72 E C -0.365 176.235 176.600 0.001 0.000 1.068 72 E CA -0.396 55.989 56.400 -0.024 0.000 0.837 72 E CB 0.556 30.247 29.700 -0.014 0.000 1.357 72 E HN -0.139 nan 8.360 nan 0.000 0.455 73 A N 0.733 123.549 122.820 -0.005 0.000 1.917 73 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 73 A C 1.949 179.576 177.584 0.072 0.000 1.182 73 A CA 2.346 54.384 52.037 0.001 0.000 0.633 73 A CB -0.863 18.111 19.000 -0.043 0.000 0.819 73 A HN 0.674 nan 8.150 nan 0.000 0.448 74 E N 0.217 120.473 120.200 0.093 0.000 2.265 74 E HA -0.122 4.227 4.350 -0.003 0.000 0.196 74 E C 1.609 178.324 176.600 0.192 0.000 0.996 74 E CA 1.244 57.768 56.400 0.208 0.000 0.832 74 E CB -0.226 29.546 29.700 0.120 0.000 0.756 74 E HN 0.754 nan 8.360 nan 0.000 0.491 75 E N -0.469 119.795 120.200 0.107 0.000 2.489 75 E HA 0.064 4.412 4.350 -0.003 0.000 0.193 75 E C -0.041 176.605 176.600 0.077 0.000 1.057 75 E CA -0.268 56.167 56.400 0.059 0.000 0.866 75 E CB 0.172 29.885 29.700 0.023 0.000 0.916 75 E HN 0.254 nan 8.360 nan 0.000 0.500 76 L N 3.605 124.924 121.223 0.160 0.000 2.490 76 L HA 0.086 4.425 4.340 -0.003 0.000 0.274 76 L C -1.848 175.102 176.870 0.134 0.000 1.201 76 L CA -1.494 53.437 54.840 0.153 0.000 0.869 76 L CB -0.183 41.984 42.059 0.181 0.000 1.123 76 L HN -0.107 nan 8.230 nan 0.000 0.484 77 P HA 0.129 nan 4.420 nan 0.000 0.276 77 P C -0.518 176.810 177.300 0.048 0.000 1.244 77 P CA -0.513 62.594 63.100 0.012 0.000 0.801 77 P CB 0.927 32.612 31.700 -0.024 0.000 1.006 78 L N 1.457 122.686 121.223 0.010 0.000 2.461 78 L HA -0.003 4.335 4.340 -0.003 0.000 0.272 78 L C 2.198 179.083 176.870 0.024 0.000 1.197 78 L CA 0.133 54.994 54.840 0.036 0.000 0.836 78 L CB 0.432 42.492 42.059 0.001 0.000 1.105 78 L HN 0.526 nan 8.230 nan 0.000 0.477 79 S N 1.510 117.235 115.700 0.040 0.000 2.419 79 S HA -0.086 4.382 4.470 -0.003 0.000 0.233 79 S C 0.445 175.050 174.600 0.009 0.000 1.016 79 S CA 0.760 58.974 58.200 0.023 0.000 0.974 79 S CB -0.051 63.174 63.200 0.042 0.000 0.786 79 S HN 0.763 nan 8.310 nan 0.000 0.492 83 L N 0.951 122.157 121.223 -0.028 0.000 3.677 83 L HA 0.117 4.456 4.340 -0.003 0.000 0.464 83 L C 1.536 178.390 176.870 -0.027 0.000 1.278 83 L CA 1.637 56.462 54.840 -0.025 0.000 0.806 83 L CB -2.650 39.395 42.059 -0.023 0.000 1.610 83 L HN 1.393 nan 8.230 nan 0.000 0.867 84 G N -2.552 106.231 108.800 -0.029 0.000 2.184 84 G HA2 0.385 4.343 3.960 -0.003 0.000 0.264 84 G HA3 0.385 4.343 3.960 -0.003 0.000 0.264 84 G C 1.301 176.179 174.900 -0.036 0.000 0.975 84 G CA 1.169 46.252 45.100 -0.029 0.000 0.642 84 G HN 3.351 nan 8.290 nan 0.000 0.536 85 G N -1.630 107.144 108.800 -0.044 0.000 2.184 85 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.206 85 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.206 85 G C 0.948 175.811 174.900 -0.062 0.000 0.995 85 G CA 0.481 45.546 45.100 -0.058 0.000 0.651 85 G HN 0.942 nan 8.290 nan 0.000 0.511 86 I N 1.685 122.226 120.570 -0.048 0.000 2.400 86 I HA 0.222 4.391 4.170 -0.003 0.000 0.248 86 I C 2.803 178.892 176.117 -0.047 0.000 1.109 86 I CA 2.136 63.410 61.300 -0.043 0.000 1.425 86 I CB -0.583 37.398 38.000 -0.031 0.000 1.094 86 I HN 0.211 nan 8.210 nan 0.000 0.425 87 G N -0.158 108.616 108.800 -0.044 0.000 2.443 87 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.219 87 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.219 87 G C 1.738 176.603 174.900 -0.060 0.000 1.131 87 G CA 0.654 45.729 45.100 -0.041 0.000 0.775 87 G HN 0.323 nan 8.290 nan 0.000 0.547 88 K N 0.865 121.212 120.400 -0.088 0.000 2.057 88 K HA 0.046 4.364 4.320 -0.003 0.000 0.206 88 K C 1.977 178.490 176.600 -0.145 0.000 1.050 88 K CA 1.183 57.379 56.287 -0.151 0.000 0.935 88 K CB -0.319 32.057 32.500 -0.207 0.000 0.715 88 K HN 0.346 nan 8.250 nan 0.000 0.439 92 L N 0.922 122.115 121.223 -0.050 0.000 2.083 92 L HA -0.084 4.255 4.340 -0.003 0.000 0.209 92 L C 1.256 178.118 176.870 -0.012 0.000 1.083 92 L CA 1.198 56.016 54.840 -0.036 0.000 0.752 92 L CB -0.326 41.684 42.059 -0.082 0.000 0.899 92 L HN 0.390 nan 8.230 nan 0.000 0.433 97 E N 1.099 121.304 120.200 0.008 0.000 2.118 97 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 97 E C 0.745 177.350 176.600 0.008 0.000 0.992 97 E CA 1.277 57.681 56.400 0.007 0.000 0.804 97 E CB 0.184 29.887 29.700 0.005 0.000 0.741 97 E HN 0.220 nan 8.360 nan 0.000 0.458 98 E N 0.084 120.291 120.200 0.011 0.000 2.474 98 E HA 0.024 4.373 4.350 -0.003 0.000 0.195 98 E C -0.175 176.433 176.600 0.012 0.000 1.039 98 E CA 0.095 56.502 56.400 0.012 0.000 0.881 98 E CB 0.354 30.062 29.700 0.014 0.000 0.970 98 E HN 0.159 nan 8.360 nan 0.000 0.486 99 K N -0.032 120.376 120.400 0.012 0.000 3.071 99 K HA -0.185 4.133 4.320 -0.003 0.000 0.265 99 K C -0.140 176.469 176.600 0.015 0.000 1.060 99 K CA 0.545 56.839 56.287 0.012 0.000 0.767 99 K CB -1.899 30.606 32.500 0.009 0.000 1.241 99 K HN 0.155 nan 8.250 nan 0.000 0.486 100 A N 1.221 124.054 122.820 0.021 0.000 2.354 100 A HA 0.446 4.764 4.320 -0.003 0.000 0.281 100 A C -1.861 175.740 177.584 0.030 0.000 1.174 100 A CA -1.130 50.922 52.037 0.025 0.000 0.828 100 A CB 0.124 19.142 19.000 0.031 0.000 1.099 100 A HN 0.024 nan 8.150 nan 0.000 0.516 101 P HA 0.235 nan 4.420 nan 0.000 0.271 101 P C -0.244 177.079 177.300 0.038 0.000 1.218 101 P CA -0.259 62.855 63.100 0.023 0.000 0.780 101 P CB 0.554 32.260 31.700 0.009 0.000 0.901 102 K N 1.161 121.592 120.400 0.053 0.000 2.336 102 K HA -0.004 4.314 4.320 -0.003 0.000 0.262 102 K C 1.218 177.835 176.600 0.028 0.000 0.992 102 K CA -0.478 55.869 56.287 0.099 0.000 0.927 102 K CB 0.031 32.597 32.500 0.110 0.000 0.956 102 K HN 0.291 nan 8.250 nan 0.000 0.495 103 L N 2.395 123.599 121.223 -0.032 0.000 2.043 103 L HA -0.278 4.060 4.340 -0.003 0.000 0.212 103 L C 2.077 178.882 176.870 -0.108 0.000 1.075 103 L CA 2.234 56.939 54.840 -0.224 0.000 0.752 103 L CB -0.786 40.868 42.059 -0.674 0.000 0.891 103 L HN 0.855 nan 8.230 nan 0.000 0.432 104 S N -1.815 113.861 115.700 -0.040 0.000 2.402 104 S HA -0.157 4.311 4.470 -0.003 0.000 0.229 104 S C 1.669 176.235 174.600 -0.056 0.000 1.021 104 S CA 1.069 59.242 58.200 -0.045 0.000 0.974 104 S CB -0.708 62.485 63.200 -0.012 0.000 0.800 104 S HN 0.524 nan 8.310 nan 0.000 0.484 105 D N 1.872 122.252 120.400 -0.033 0.000 2.149 105 D HA 0.087 4.725 4.640 -0.003 0.000 0.201 105 D C 1.983 178.261 176.300 -0.038 0.000 0.972 105 D CA 0.707 54.687 54.000 -0.033 0.000 0.835 105 D CB -0.367 40.424 40.800 -0.014 0.000 0.966 105 D HN 0.365 nan 8.370 nan 0.000 0.476 106 L N 0.321 121.523 121.223 -0.036 0.000 2.083 106 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 106 L C 2.345 179.201 176.870 -0.024 0.000 1.083 106 L CA 0.424 55.248 54.840 -0.027 0.000 0.752 106 L CB -0.219 41.822 42.059 -0.030 0.000 0.899 106 L HN 0.073 nan 8.230 nan 0.000 0.433 107 L N -0.916 120.272 121.223 -0.058 0.000 2.072 107 L HA -0.112 4.226 4.340 -0.003 0.000 0.205 107 L C 2.567 179.345 176.870 -0.154 0.000 1.079 107 L CA 1.640 56.425 54.840 -0.091 0.000 0.752 107 L CB -0.462 41.502 42.059 -0.158 0.000 0.906 107 L HN 0.049 nan 8.230 nan 0.000 0.436 108 S N 0.017 115.628 115.700 -0.147 0.000 2.359 108 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 108 S C 1.939 176.485 174.600 -0.090 0.000 1.035 108 S CA 1.199 59.310 58.200 -0.148 0.000 1.018 108 S CB -1.156 61.978 63.200 -0.109 0.000 0.876 108 S HN 0.693 nan 8.310 nan 0.000 0.448 109 G N 1.456 110.226 108.800 -0.050 0.000 2.446 109 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.217 109 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.217 109 G C 1.578 176.479 174.900 0.002 0.000 1.168 109 G CA 1.057 46.144 45.100 -0.022 0.000 0.771 109 G HN 0.601 nan 8.290 nan 0.000 0.551 110 A N 0.581 123.423 122.820 0.038 0.000 1.933 110 A HA -0.003 4.316 4.320 -0.003 0.000 0.218 110 A C 2.459 180.135 177.584 0.153 0.000 1.175 110 A CA 1.679 53.782 52.037 0.110 0.000 0.628 110 A CB -0.356 18.797 19.000 0.255 0.000 0.814 110 A HN 0.385 nan 8.150 nan 0.000 0.444 111 R N -0.323 120.233 120.500 0.093 0.000 2.075 111 R HA -0.065 4.274 4.340 -0.003 0.000 0.232 111 R C 2.155 178.461 176.300 0.010 0.000 1.126 111 R CA 1.563 57.688 56.100 0.042 0.000 0.963 111 R CB -0.240 29.919 30.300 -0.236 0.000 0.858 111 R HN 0.477 nan 8.270 nan 0.000 0.435 112 K N 0.695 121.084 120.400 -0.020 0.000 2.097 112 K HA -0.105 4.214 4.320 -0.003 0.000 0.205 112 K C 1.576 178.175 176.600 -0.002 0.000 1.050 112 K CA 1.141 57.417 56.287 -0.017 0.000 0.938 112 K CB 0.075 32.559 32.500 -0.026 0.000 0.718 112 K HN 0.088 nan 8.250 nan 0.000 0.442 113 K N 0.864 121.266 120.400 0.005 0.000 2.487 113 K HA -0.001 4.317 4.320 -0.003 0.000 0.192 113 K C -0.514 176.086 176.600 -0.000 0.000 1.027 113 K CA 0.211 56.499 56.287 0.001 0.000 1.054 113 K CB 0.270 32.769 32.500 -0.002 0.000 0.824 113 K HN 0.127 nan 8.250 nan 0.000 0.510 114 E N 0.300 120.508 120.200 0.013 0.000 2.416 114 E HA -0.169 4.179 4.350 -0.003 0.000 0.249 114 E C -0.788 175.789 176.600 -0.037 0.000 1.124 114 E CA 0.001 56.407 56.400 0.009 0.000 0.732 114 E CB -1.574 28.131 29.700 0.008 0.000 1.286 114 E HN 0.028 nan 8.360 nan 0.000 0.394 115 V N 1.117 120.987 119.914 -0.074 0.000 2.617 115 V HA -0.087 4.031 4.120 -0.003 0.000 0.304 115 V C 0.952 176.841 176.094 -0.342 0.000 1.040 115 V CA 0.874 63.021 62.300 -0.255 0.000 1.149 115 V CB 0.706 32.279 31.823 -0.416 0.000 0.914 115 V HN 0.145 nan 8.190 nan 0.000 0.487 116 K N 5.290 125.475 120.400 -0.358 0.000 2.262 116 K HA 0.435 4.753 4.320 -0.003 0.000 0.282 116 K C -1.014 175.229 176.600 -0.595 0.000 1.066 116 K CA -0.006 56.057 56.287 -0.374 0.000 0.901 116 K CB 0.628 32.971 32.500 -0.260 0.000 1.089 116 K HN 0.419 nan 8.250 nan 0.000 0.476 117 F N 2.803 122.545 119.950 -0.347 0.000 2.427 117 F HA 0.335 4.861 4.527 -0.002 0.000 0.346 117 F C -0.327 175.206 175.800 -0.445 0.000 1.120 117 F CA -0.632 57.219 58.000 -0.249 0.000 1.033 117 F CB 0.814 39.804 39.000 -0.017 0.000 1.126 117 F HN 0.357 nan 8.300 nan 0.000 0.462 118 Y N 1.504 121.926 120.300 0.204 0.000 2.446 118 Y HA 0.740 5.288 4.550 -0.003 0.000 0.345 118 Y C 0.167 176.034 175.900 -0.056 0.000 0.984 118 Y CA -1.339 56.840 58.100 0.132 0.000 1.058 118 Y CB 1.626 40.270 38.460 0.305 0.000 1.220 118 Y HN 0.676 nan 8.280 nan 0.000 0.455 122 L N 1.607 122.769 121.223 -0.102 0.000 2.046 122 L HA 0.025 4.363 4.340 -0.003 0.000 0.208 122 L C 1.876 178.573 176.870 -0.289 0.000 1.077 122 L CA 2.561 57.308 54.840 -0.156 0.000 0.747 122 L CB -0.471 41.518 42.059 -0.116 0.000 0.896 122 L HN 0.237 nan 8.230 nan 0.000 0.432 123 S N -1.232 114.216 115.700 -0.420 0.000 2.368 123 S HA -0.147 4.321 4.470 -0.003 0.000 0.224 123 S C 1.988 176.369 174.600 -0.365 0.000 1.029 123 S CA 1.328 59.178 58.200 -0.583 0.000 0.988 123 S CB -0.443 62.339 63.200 -0.696 0.000 0.838 123 S HN 0.335 nan 8.310 nan 0.000 0.462 124 V N 2.051 121.828 119.914 -0.229 0.000 2.287 124 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 124 V C 2.354 178.354 176.094 -0.157 0.000 1.053 124 V CA 1.863 64.095 62.300 -0.113 0.000 1.027 124 V CB -0.712 31.075 31.823 -0.060 0.000 0.646 124 V HN 0.503 nan 8.190 nan 0.000 0.447 125 E N -0.336 119.766 120.200 -0.163 0.000 2.047 125 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 125 E C 1.064 177.539 176.600 -0.209 0.000 0.987 125 E CA 0.674 56.984 56.400 -0.151 0.000 0.799 125 E CB -0.077 29.554 29.700 -0.116 0.000 0.752 125 E HN 0.514 nan 8.360 nan 0.000 0.449 129 F N 2.587 122.510 119.950 -0.044 0.000 2.484 129 F HA 0.461 4.986 4.527 -0.003 0.000 0.360 129 F C 1.043 176.816 175.800 -0.045 0.000 1.101 129 F CA -0.445 57.537 58.000 -0.030 0.000 1.251 129 F CB 0.927 39.902 39.000 -0.041 0.000 1.132 129 F HN -0.209 nan 8.300 nan 0.000 0.570 130 K N 1.667 122.171 120.400 0.174 0.000 2.118 130 K HA 0.173 4.491 4.320 -0.003 0.000 0.264 130 K C 1.017 177.644 176.600 0.044 0.000 1.000 130 K CA -0.990 55.343 56.287 0.077 0.000 0.929 130 K CB 1.723 34.256 32.500 0.054 0.000 1.021 130 K HN 0.618 nan 8.250 nan 0.000 0.463 131 K N 2.018 122.426 120.400 0.013 0.000 2.034 131 K HA -0.279 4.039 4.320 -0.003 0.000 0.214 131 K C 2.395 178.979 176.600 -0.028 0.000 1.051 131 K CA 2.646 58.924 56.287 -0.015 0.000 0.931 131 K CB -0.633 31.864 32.500 -0.005 0.000 0.715 131 K HN 0.737 nan 8.250 nan 0.000 0.446 132 E N 0.839 121.035 120.200 -0.007 0.000 2.333 132 E HA -0.184 4.165 4.350 -0.003 0.000 0.198 132 E C 1.644 178.234 176.600 -0.016 0.000 1.007 132 E CA 1.660 58.055 56.400 -0.007 0.000 0.845 132 E CB -0.633 29.071 29.700 0.006 0.000 0.766 132 E HN 0.714 nan 8.360 nan 0.000 0.507 133 E N -0.884 119.304 120.200 -0.020 0.000 2.435 133 E HA 0.171 4.519 4.350 -0.003 0.000 0.195 133 E C 0.455 176.976 176.600 -0.131 0.000 1.029 133 E CA -0.146 56.227 56.400 -0.045 0.000 0.865 133 E CB 0.030 29.731 29.700 0.002 0.000 0.833 133 E HN 0.500 nan 8.360 nan 0.000 0.510 134 L N 0.581 121.708 121.223 -0.161 0.000 2.332 134 L HA 0.365 4.703 4.340 -0.003 0.000 0.269 134 L C 0.194 176.944 176.870 -0.200 0.000 1.016 134 L CA -1.399 53.274 54.840 -0.279 0.000 0.809 134 L CB 0.488 42.322 42.059 -0.375 0.000 1.280 134 L HN -0.028 nan 8.230 nan 0.000 0.447 135 F N -0.823 119.041 119.950 -0.143 0.000 2.484 135 F HA 0.283 4.808 4.527 -0.003 0.000 0.360 135 F C -1.548 174.200 175.800 -0.086 0.000 1.101 135 F CA -1.904 56.023 58.000 -0.122 0.000 1.251 135 F CB -0.497 38.406 39.000 -0.161 0.000 1.132 135 F HN 0.262 nan 8.300 nan 0.000 0.570 136 P HA -0.251 nan 4.420 nan 0.000 0.217 136 P C 0.975 178.325 177.300 0.083 0.000 1.148 136 P CA 1.764 64.910 63.100 0.077 0.000 0.828 136 P CB -0.164 31.576 31.700 0.067 0.000 0.783 137 E N -0.030 120.271 120.200 0.168 0.000 2.502 137 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 137 E C 0.324 176.983 176.600 0.099 0.000 1.062 137 E CA 0.074 56.560 56.400 0.144 0.000 0.867 137 E CB -0.661 29.146 29.700 0.179 0.000 0.888 137 E HN 0.036 nan 8.360 nan 0.000 0.510 138 V N 2.127 122.031 119.914 -0.017 0.000 2.655 138 V HA -0.022 4.097 4.120 -0.003 0.000 0.300 138 V C 0.379 176.464 176.094 -0.015 0.000 1.044 138 V CA 0.353 62.581 62.300 -0.120 0.000 1.095 138 V CB 0.801 32.393 31.823 -0.385 0.000 0.952 138 V HN 0.226 nan 8.190 nan 0.000 0.485 139 Q N 3.676 123.522 119.800 0.077 0.000 2.337 139 Q HA 0.583 4.921 4.340 -0.003 0.000 0.266 139 Q C -0.564 175.582 176.000 0.243 0.000 1.023 139 Q CA -0.631 55.291 55.803 0.198 0.000 0.829 139 Q CB 2.627 31.579 28.738 0.357 0.000 1.306 139 Q HN 0.604 nan 8.270 nan 0.000 0.449 143 V N 0.742 120.733 119.914 0.127 0.000 2.626 143 V HA -0.146 3.973 4.120 -0.003 0.000 0.252 143 V C 1.929 178.035 176.094 0.019 0.000 1.067 143 V CA 2.080 64.427 62.300 0.078 0.000 1.081 143 V CB -0.621 31.286 31.823 0.140 0.000 0.686 143 V HN 0.568 nan 8.190 nan 0.000 0.468 144 K N -0.584 119.817 120.400 0.002 0.000 2.148 144 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 144 K C 2.119 178.663 176.600 -0.093 0.000 1.050 144 K CA 1.350 57.617 56.287 -0.033 0.000 0.942 144 K CB -0.121 32.367 32.500 -0.021 0.000 0.724 144 K HN 0.456 nan 8.250 nan 0.000 0.446 145 E N 0.370 120.506 120.200 -0.107 0.000 2.072 145 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 145 E C 1.873 178.309 176.600 -0.274 0.000 0.985 145 E CA 1.044 57.340 56.400 -0.173 0.000 0.801 145 E CB -0.341 29.259 29.700 -0.166 0.000 0.750 145 E HN 0.360 nan 8.360 nan 0.000 0.452 146 Y N 1.682 121.681 120.300 -0.501 0.000 2.114 146 Y HA -0.236 4.312 4.550 -0.003 0.000 0.282 146 Y C 2.183 177.878 175.900 -0.341 0.000 1.165 146 Y CA 1.616 59.307 58.100 -0.681 0.000 1.148 146 Y CB -0.557 37.138 38.460 -1.276 0.000 0.972 146 Y HN -0.062 nan 8.280 nan 0.000 0.504 147 L N 0.357 121.292 121.223 -0.480 0.000 2.056 147 L HA -0.207 4.132 4.340 -0.003 0.000 0.207 147 L C 2.717 179.379 176.870 -0.347 0.000 1.078 147 L CA 1.883 56.453 54.840 -0.451 0.000 0.749 147 L CB -0.603 41.363 42.059 -0.155 0.000 0.901 147 L HN 0.189 nan 8.230 nan 0.000 0.433 148 K N 0.240 120.490 120.400 -0.251 0.000 2.026 148 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 148 K C 2.101 178.580 176.600 -0.201 0.000 1.048 148 K CA 1.649 57.826 56.287 -0.182 0.000 0.929 148 K CB -0.154 32.264 32.500 -0.138 0.000 0.713 148 K HN 0.253 nan 8.250 nan 0.000 0.439 149 N N 0.592 119.142 118.700 -0.252 0.000 2.084 149 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 149 N C 1.683 177.058 175.510 -0.226 0.000 1.030 149 N CA 1.541 54.468 53.050 -0.205 0.000 0.849 149 N CB -0.127 38.248 38.487 -0.185 0.000 1.012 149 N HN 0.290 nan 8.380 nan 0.000 0.423 150 A N 1.529 124.107 122.820 -0.403 0.000 1.902 150 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 150 A C 2.511 179.970 177.584 -0.208 0.000 1.181 150 A CA 0.931 52.752 52.037 -0.360 0.000 0.623 150 A CB -0.772 17.812 19.000 -0.693 0.000 0.818 150 A HN 0.357 nan 8.150 nan 0.000 0.443 151 L N -0.756 120.343 121.223 -0.207 0.000 2.201 151 L HA -0.162 4.177 4.340 -0.003 0.000 0.212 151 L C 2.234 179.051 176.870 -0.089 0.000 1.105 151 L CA 1.309 56.075 54.840 -0.124 0.000 0.775 151 L CB -0.424 41.567 42.059 -0.113 0.000 0.913 151 L HN 0.457 nan 8.230 nan 0.000 0.440 152 E N -1.045 119.098 120.200 -0.094 0.000 2.481 152 E HA -0.018 4.330 4.350 -0.003 0.000 0.195 152 E C 0.862 177.434 176.600 -0.047 0.000 1.047 152 E CA -0.133 56.230 56.400 -0.062 0.000 0.867 152 E CB 0.302 29.966 29.700 -0.060 0.000 0.858 152 E HN 0.186 nan 8.360 nan 0.000 0.513 153 S N 0.069 115.737 115.700 -0.052 0.000 2.672 153 S HA 0.053 4.522 4.470 -0.003 0.000 0.276 153 S C 0.489 175.078 174.600 -0.018 0.000 1.207 153 S CA -0.697 57.485 58.200 -0.029 0.000 1.002 153 S CB 0.909 64.093 63.200 -0.026 0.000 0.998 153 S HN 0.027 nan 8.310 nan 0.000 0.542 154 D N 0.491 120.888 120.400 -0.006 0.000 2.301 154 D HA 0.142 4.780 4.640 -0.003 0.000 0.206 154 D C -0.238 176.067 176.300 0.008 0.000 0.979 154 D CA 0.421 54.421 54.000 -0.000 0.000 0.874 154 D CB 0.257 41.058 40.800 0.002 0.000 0.968 154 D HN 0.246 nan 8.370 nan 0.000 0.510 155 L N 1.261 122.493 121.223 0.016 0.000 2.438 155 L HA 0.319 4.657 4.340 -0.003 0.000 0.270 155 L C -1.762 175.134 176.870 0.044 0.000 0.972 155 L CA -0.452 54.406 54.840 0.029 0.000 0.831 155 L CB 2.052 44.129 42.059 0.030 0.000 1.273 155 L HN -0.271 nan 8.230 nan 0.000 0.405 156 Q N 5.546 125.381 119.800 0.059 0.000 2.304 156 Q HA 0.823 5.161 4.340 -0.003 0.000 0.270 156 Q C -1.518 174.560 176.000 0.130 0.000 1.035 156 Q CA -0.306 55.554 55.803 0.096 0.000 0.781 156 Q CB 2.760 31.547 28.738 0.082 0.000 1.261 156 Q HN 0.610 nan 8.270 nan 0.000 0.444 157 L N 1.727 123.052 121.223 0.169 0.000 2.393 157 L HA 0.662 5.000 4.340 -0.003 0.000 0.260 157 L C -1.367 175.662 176.870 0.266 0.000 1.002 157 L CA -1.068 53.885 54.840 0.188 0.000 0.818 157 L CB 1.784 43.925 42.059 0.137 0.000 1.369 157 L HN 0.563 nan 8.230 nan 0.000 0.412 158 F N 2.774 122.790 119.950 0.110 0.000 2.449 158 F HA 0.704 5.230 4.527 -0.001 0.000 0.342 158 F C -0.631 175.232 175.800 0.105 0.000 1.127 158 F CA -0.353 57.716 58.000 0.114 0.000 0.975 158 F CB 0.877 39.922 39.000 0.074 0.000 1.146 158 F HN 0.183 nan 8.300 nan 0.000 0.444 159 I N 0.000 120.519 120.570 -0.085 0.000 2.984 159 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 159 I CA 0.000 61.321 61.300 0.034 0.000 1.566 159 I CB 0.000 38.026 38.000 0.043 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494