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_D 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 N N 1.275 119.974 118.700 -0.003 0.000 2.268 3 N HA 0.076 4.817 4.740 0.000 0.000 0.204 3 N C -0.333 175.175 175.510 -0.004 0.000 1.124 3 N CA 0.018 53.066 53.050 -0.003 0.000 0.838 3 N CB 0.211 38.696 38.487 -0.003 0.000 0.994 3 N HN 0.006 nan 8.380 nan 0.000 0.489 4 K N 0.723 121.121 120.400 -0.003 0.000 2.202 4 K HA 0.218 4.538 4.320 0.000 0.000 0.264 4 K C 0.033 176.631 176.600 -0.004 0.000 1.010 4 K CA 0.132 56.417 56.287 -0.003 0.000 0.940 4 K CB 1.258 33.757 32.500 -0.001 0.000 0.983 4 K HN 0.157 nan 8.250 nan 0.000 0.475 8 L N 3.088 124.403 121.223 0.153 0.000 2.296 8 L HA 0.534 4.874 4.340 0.000 0.000 0.286 8 L C 0.271 177.269 176.870 0.212 0.000 1.023 8 L CA -0.811 54.121 54.840 0.153 0.000 0.812 8 L CB 2.014 44.126 42.059 0.089 0.000 1.223 8 L HN 0.411 nan 8.230 nan 0.000 0.421 9 L N 5.059 126.399 121.223 0.195 0.000 2.270 9 L HA 0.313 4.653 4.340 0.000 0.000 0.286 9 L C -0.551 176.268 176.870 -0.084 0.000 1.059 9 L CA -0.747 54.162 54.840 0.115 0.000 0.839 9 L CB 1.032 43.123 42.059 0.054 0.000 1.221 9 L HN 0.491 nan 8.230 nan 0.000 0.431 10 L N 5.023 126.243 121.223 -0.005 0.000 2.334 10 L HA 0.126 4.467 4.340 0.000 0.000 0.286 10 L C 0.147 177.001 176.870 -0.027 0.000 1.108 10 L CA 0.549 55.376 54.840 -0.022 0.000 0.875 10 L CB 0.569 42.654 42.059 0.042 0.000 1.246 10 L HN 0.610 nan 8.230 nan 0.000 0.439 11 F N 1.910 121.699 119.950 -0.269 0.000 2.374 11 F HA 0.239 4.767 4.527 0.000 0.000 0.291 11 F C 1.279 177.160 175.800 0.134 0.000 1.084 11 F CA 0.066 57.998 58.000 -0.113 0.000 1.413 11 F CB 0.402 39.205 39.000 -0.328 0.000 1.099 11 F HN 0.427 nan 8.300 nan 0.000 0.534 12 S N 0.269 116.120 115.700 0.252 0.000 2.565 12 S HA 0.419 4.889 4.470 0.000 0.000 0.276 12 S C 0.759 175.448 174.600 0.148 0.000 1.326 12 S CA -0.044 58.300 58.200 0.241 0.000 1.045 12 S CB 1.089 64.420 63.200 0.217 0.000 0.918 12 S HN 0.395 nan 8.310 nan 0.000 0.505 13 G N 1.687 110.579 108.800 0.153 0.000 3.959 13 G HA2 0.231 4.191 3.960 0.000 0.000 0.298 13 G HA3 0.231 4.191 3.960 0.000 0.000 0.298 13 G C -0.529 174.413 174.900 0.070 0.000 1.211 13 G CA -0.432 44.749 45.100 0.135 0.000 1.001 13 G HN 0.547 nan 8.290 nan 0.000 0.561 14 D N -0.159 120.282 120.400 0.067 0.000 2.168 14 D HA 0.139 4.779 4.640 0.000 0.000 0.246 14 D C 0.399 176.762 176.300 0.105 0.000 1.050 14 D CA -0.623 53.422 54.000 0.074 0.000 0.857 14 D CB 2.042 42.881 40.800 0.065 0.000 1.169 14 D HN 0.058 nan 8.370 nan 0.000 0.453 15 Y N 2.457 122.763 120.300 0.010 0.000 2.114 15 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 15 Y C 1.963 177.876 175.900 0.022 0.000 1.165 15 Y CA 2.184 60.292 58.100 0.014 0.000 1.148 15 Y CB 0.251 38.713 38.460 0.004 0.000 0.972 15 Y HN 0.419 nan 8.280 nan 0.000 0.504 16 D N -0.625 119.921 120.400 0.243 0.000 2.183 16 D HA -0.157 4.483 4.640 0.000 0.000 0.203 16 D C 1.690 178.035 176.300 0.076 0.000 0.969 16 D CA 1.298 55.396 54.000 0.164 0.000 0.842 16 D CB -0.518 40.367 40.800 0.141 0.000 0.957 16 D HN 0.369 nan 8.370 nan 0.000 0.484 17 K N 0.587 121.029 120.400 0.069 0.000 2.103 17 K HA 0.079 4.399 4.320 0.000 0.000 0.204 17 K C 2.337 178.956 176.600 0.031 0.000 1.052 17 K CA 1.028 57.350 56.287 0.058 0.000 0.945 17 K CB -0.083 32.464 32.500 0.079 0.000 0.722 17 K HN 0.138 nan 8.250 nan 0.000 0.443 18 A N 1.328 124.146 122.820 -0.002 0.000 1.902 18 A HA -0.155 4.165 4.320 0.000 0.000 0.217 18 A C 2.051 179.597 177.584 -0.062 0.000 1.181 18 A CA 1.093 53.109 52.037 -0.035 0.000 0.623 18 A CB -0.479 18.469 19.000 -0.087 0.000 0.818 18 A HN 0.140 nan 8.150 nan 0.000 0.443 19 L N -0.183 120.976 121.223 -0.107 0.000 1.989 19 L HA -0.163 4.177 4.340 0.000 0.000 0.211 19 L C 2.900 179.763 176.870 -0.013 0.000 1.071 19 L CA 2.155 56.946 54.840 -0.082 0.000 0.749 19 L CB -0.977 41.052 42.059 -0.049 0.000 0.890 19 L HN 0.395 nan 8.230 nan 0.000 0.431 20 A N -1.760 121.068 122.820 0.013 0.000 1.883 20 A HA -0.238 4.082 4.320 0.000 0.000 0.217 20 A C 2.409 180.008 177.584 0.026 0.000 1.186 20 A CA 2.222 54.276 52.037 0.027 0.000 0.624 20 A CB -0.976 18.048 19.000 0.040 0.000 0.822 20 A HN 0.512 nan 8.150 nan 0.000 0.444 21 S N -0.096 115.621 115.700 0.028 0.000 2.370 21 S HA -0.106 4.364 4.470 0.000 0.000 0.226 21 S C 1.775 176.392 174.600 0.030 0.000 1.033 21 S CA 1.616 59.837 58.200 0.035 0.000 1.011 21 S CB -0.429 62.799 63.200 0.047 0.000 0.852 21 S HN 0.510 nan 8.310 nan 0.000 0.457 22 L N 0.458 121.696 121.223 0.027 0.000 2.270 22 L HA 0.100 4.440 4.340 0.000 0.000 0.210 22 L C 2.106 178.986 176.870 0.017 0.000 1.104 22 L CA 0.570 55.429 54.840 0.032 0.000 0.804 22 L CB -0.495 41.585 42.059 0.035 0.000 0.937 22 L HN 0.267 nan 8.230 nan 0.000 0.450 23 I N 0.274 120.851 120.570 0.012 0.000 2.179 23 I HA -0.321 3.850 4.170 0.000 0.000 0.242 23 I C 2.403 178.527 176.117 0.012 0.000 1.088 23 I CA 1.631 62.938 61.300 0.012 0.000 1.357 23 I CB -0.116 37.892 38.000 0.015 0.000 1.051 23 I HN 0.152 nan 8.210 nan 0.000 0.409 24 I N 0.475 121.054 120.570 0.015 0.000 2.202 24 I HA -0.279 3.891 4.170 0.000 0.000 0.242 24 I C 2.768 178.888 176.117 0.005 0.000 1.091 24 I CA 1.361 62.669 61.300 0.014 0.000 1.368 24 I CB -0.486 37.526 38.000 0.021 0.000 1.058 24 I HN 0.175 nan 8.210 nan 0.000 0.410 25 A N 0.866 123.686 122.820 -0.000 0.000 1.877 25 A HA -0.217 4.104 4.320 0.000 0.000 0.216 25 A C 2.126 179.698 177.584 -0.019 0.000 1.186 25 A CA 1.875 53.900 52.037 -0.021 0.000 0.620 25 A CB -0.741 18.234 19.000 -0.041 0.000 0.822 25 A HN 0.423 nan 8.150 nan 0.000 0.443 26 N N 0.251 118.948 118.700 -0.005 0.000 2.166 26 N HA -0.124 4.616 4.740 0.000 0.000 0.186 26 N C 1.943 177.451 175.510 -0.004 0.000 1.019 26 N CA 1.458 54.506 53.050 -0.003 0.000 0.856 26 N CB -0.405 38.084 38.487 0.004 0.000 0.993 26 N HN 0.482 nan 8.380 nan 0.000 0.426 27 A N 1.159 123.979 122.820 -0.001 0.000 1.898 27 A HA 0.041 4.361 4.320 0.000 0.000 0.216 27 A C 2.410 179.993 177.584 -0.003 0.000 1.181 27 A CA 1.741 53.778 52.037 0.000 0.000 0.620 27 A CB -0.700 18.302 19.000 0.004 0.000 0.819 27 A HN 0.314 nan 8.150 nan 0.000 0.442 28 A N -0.241 122.576 122.820 -0.005 0.000 1.883 28 A HA -0.183 4.138 4.320 0.000 0.000 0.217 28 A C 2.202 179.779 177.584 -0.012 0.000 1.186 28 A CA 1.597 53.629 52.037 -0.008 0.000 0.624 28 A CB -0.483 18.511 19.000 -0.011 0.000 0.822 28 A HN 0.384 nan 8.150 nan 0.000 0.444 29 R N 0.673 121.162 120.500 -0.018 0.000 2.105 29 R HA -0.046 4.294 4.340 0.000 0.000 0.239 29 R C 0.876 177.169 176.300 -0.012 0.000 1.135 29 R CA 0.902 56.991 56.100 -0.019 0.000 0.967 29 R CB -0.837 29.448 30.300 -0.024 0.000 0.861 29 R HN 0.740 nan 8.270 nan 0.000 0.442 33 I N 2.111 122.675 120.570 -0.009 0.000 2.529 33 I HA 0.075 4.245 4.170 0.000 0.000 0.284 33 I C 0.780 176.888 176.117 -0.016 0.000 1.082 33 I CA 0.039 61.333 61.300 -0.010 0.000 1.406 33 I CB 0.649 38.644 38.000 -0.008 0.000 1.405 33 I HN 0.097 nan 8.210 nan 0.000 0.548 34 E N 5.816 126.008 120.200 -0.013 0.000 2.290 34 E HA 0.278 4.628 4.350 0.000 0.000 0.277 34 E C -1.402 175.185 176.600 -0.022 0.000 1.035 34 E CA -0.389 56.001 56.400 -0.017 0.000 0.873 34 E CB 0.952 30.648 29.700 -0.006 0.000 1.029 34 E HN 0.348 nan 8.360 nan 0.000 0.419 35 V N 4.441 124.327 119.914 -0.047 0.000 2.487 35 V HA 0.289 4.409 4.120 0.000 0.000 0.298 35 V C -0.250 175.787 176.094 -0.096 0.000 1.028 35 V CA -0.737 61.523 62.300 -0.066 0.000 0.860 35 V CB 1.995 33.759 31.823 -0.097 0.000 0.991 35 V HN 0.717 nan 8.190 nan 0.000 0.427 36 T N 6.313 120.848 114.554 -0.032 0.000 2.792 36 T HA 0.654 5.004 4.350 0.000 0.000 0.280 36 T C -0.336 174.384 174.700 0.032 0.000 0.990 36 T CA -0.155 61.958 62.100 0.022 0.000 0.960 36 T CB 0.949 69.935 68.868 0.197 0.000 0.939 36 T HN 0.409 nan 8.240 nan 0.000 0.439 37 I N 3.566 124.102 120.570 -0.058 0.000 2.382 37 I HA 0.371 4.541 4.170 0.000 0.000 0.285 37 I C -0.884 175.388 176.117 0.258 0.000 1.007 37 I CA -0.811 60.516 61.300 0.046 0.000 1.142 37 I CB 1.143 39.076 38.000 -0.112 0.000 1.289 37 I HN 0.539 nan 8.210 nan 0.000 0.453 38 F N 7.191 127.255 119.950 0.190 0.000 2.350 38 F HA 0.402 4.929 4.527 0.001 0.000 0.365 38 F C 0.040 175.908 175.800 0.113 0.000 1.122 38 F CA -0.663 57.469 58.000 0.220 0.000 1.139 38 F CB 0.432 39.586 39.000 0.256 0.000 1.220 38 F HN 0.380 nan 8.300 nan 0.000 0.499 39 C N 5.543 124.715 119.300 -0.214 0.000 2.347 39 C HA 0.851 5.311 4.460 0.000 0.000 0.353 39 C C 0.363 175.099 174.990 -0.424 0.000 1.273 39 C CA -0.466 58.428 59.018 -0.205 0.000 1.861 39 C CB -0.683 27.011 27.740 -0.077 0.000 2.420 39 C HN 0.946 nan 8.230 nan 0.000 0.542 40 A N 2.890 125.553 122.820 -0.261 0.000 2.454 40 A HA 0.901 5.221 4.320 0.000 0.000 0.302 40 A C -0.217 177.288 177.584 -0.131 0.000 1.079 40 A CA -0.331 51.574 52.037 -0.221 0.000 0.731 40 A CB 0.449 19.479 19.000 0.050 0.000 1.299 40 A HN 0.778 nan 8.150 nan 0.000 0.413 41 F N -1.571 118.154 119.950 -0.374 0.000 2.958 41 F HA -0.403 4.124 4.527 0.000 0.000 0.240 41 F C 1.524 176.960 175.800 -0.607 0.000 1.487 41 F CA 3.011 60.612 58.000 -0.665 0.000 1.873 41 F CB -1.157 37.261 39.000 -0.971 0.000 0.531 41 F HN 0.797 nan 8.300 nan 0.000 0.277 42 W N 0.469 121.665 121.300 -0.173 0.000 2.425 42 W HA 0.134 4.794 4.660 0.000 0.000 0.277 42 W C 2.313 178.785 176.519 -0.079 0.000 1.231 42 W CA 0.916 58.210 57.345 -0.086 0.000 1.248 42 W CB -1.247 28.128 29.460 -0.142 0.000 1.117 42 W HN 0.503 nan 8.180 nan 0.000 0.568 43 G N 1.061 109.881 108.800 0.033 0.000 2.462 43 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 43 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 43 G C 1.432 176.321 174.900 -0.019 0.000 1.121 43 G CA 0.811 45.919 45.100 0.014 0.000 0.758 43 G HN 0.253 nan 8.290 nan 0.000 0.559 44 L N -0.128 121.063 121.223 -0.053 0.000 2.187 44 L HA -0.042 4.298 4.340 0.000 0.000 0.213 44 L C 2.777 179.552 176.870 -0.157 0.000 1.100 44 L CA 0.414 55.196 54.840 -0.097 0.000 0.765 44 L CB -0.331 41.698 42.059 -0.049 0.000 0.904 44 L HN 0.222 nan 8.230 nan 0.000 0.437 45 L N -0.774 120.412 121.223 -0.062 0.000 2.127 45 L HA -0.243 4.097 4.340 0.000 0.000 0.211 45 L C 2.551 179.339 176.870 -0.137 0.000 1.089 45 L CA 0.632 55.409 54.840 -0.105 0.000 0.757 45 L CB -0.467 41.617 42.059 0.040 0.000 0.899 45 L HN 0.269 nan 8.230 nan 0.000 0.434 46 L N 0.023 121.198 121.223 -0.081 0.000 2.081 46 L HA -0.225 4.115 4.340 0.000 0.000 0.212 46 L C 2.115 178.911 176.870 -0.123 0.000 1.080 46 L CA 1.826 56.624 54.840 -0.069 0.000 0.754 46 L CB -0.281 41.769 42.059 -0.015 0.000 0.893 46 L HN 0.185 nan 8.230 nan 0.000 0.433 47 L N -1.051 120.044 121.223 -0.213 0.000 2.558 47 L HA 0.063 4.403 4.340 0.000 0.000 0.225 47 L C 0.869 177.322 176.870 -0.696 0.000 1.128 47 L CA -0.249 54.398 54.840 -0.322 0.000 0.868 47 L CB -0.397 41.528 42.059 -0.225 0.000 1.006 47 L HN 0.075 nan 8.230 nan 0.000 0.454 48 R N 1.392 121.528 120.500 -0.608 0.000 2.449 48 R HA 0.021 4.361 4.340 0.000 0.000 0.296 48 R C -0.125 175.702 176.300 -0.789 0.000 1.047 48 R CA -0.055 55.654 56.100 -0.651 0.000 1.018 48 R CB 0.414 30.416 30.300 -0.497 0.000 0.962 48 R HN -0.051 nan 8.270 nan 0.000 0.428 49 D N 5.092 125.037 120.400 -0.758 0.000 2.347 49 D HA 0.091 4.731 4.640 0.000 0.000 0.235 49 D C -1.403 174.737 176.300 -0.266 0.000 1.149 49 D CA -2.172 51.474 54.000 -0.591 0.000 0.850 49 D CB 1.512 42.049 40.800 -0.439 0.000 1.061 49 D HN 0.279 nan 8.370 nan 0.000 0.487 50 P HA -0.107 nan 4.420 nan 0.000 0.218 50 P C 0.659 177.924 177.300 -0.058 0.000 1.149 50 P CA 1.013 64.058 63.100 -0.092 0.000 0.817 50 P CB 0.157 31.829 31.700 -0.047 0.000 0.785 51 E N 0.066 120.242 120.200 -0.040 0.000 2.296 51 E HA 0.140 4.490 4.350 0.000 0.000 0.196 51 E C 1.168 177.752 176.600 -0.027 0.000 1.143 51 E CA 0.010 56.398 56.400 -0.021 0.000 1.145 51 E CB -0.832 28.869 29.700 0.001 0.000 1.215 51 E HN 0.102 nan 8.360 nan 0.000 0.447 52 K N -1.294 119.076 120.400 -0.050 0.000 2.603 52 K HA 0.564 4.884 4.320 0.000 0.000 0.195 52 K C 0.387 176.962 176.600 -0.041 0.000 1.213 52 K CA 0.131 56.392 56.287 -0.044 0.000 1.084 52 K CB 0.576 33.041 32.500 -0.057 0.000 0.981 52 K HN 0.736 nan 8.250 nan 0.000 0.577 53 A N 0.979 123.776 122.820 -0.038 0.000 2.466 53 A HA 0.622 4.942 4.320 0.000 0.000 0.238 53 A C 0.352 177.941 177.584 0.007 0.000 1.074 53 A CA 0.509 52.538 52.037 -0.013 0.000 0.774 53 A CB 0.394 19.389 19.000 -0.009 0.000 1.015 53 A HN 0.312 nan 8.150 nan 0.000 0.498 54 S N -0.225 115.492 115.700 0.029 0.000 2.533 54 S HA 0.451 4.921 4.470 0.000 0.000 0.271 54 S C -0.385 174.240 174.600 0.041 0.000 1.143 54 S CA -0.605 57.612 58.200 0.028 0.000 0.891 54 S CB 1.411 64.625 63.200 0.023 0.000 1.105 54 S HN 0.614 nan 8.310 nan 0.000 0.468 55 Q N 1.042 120.860 119.800 0.030 0.000 2.217 55 Q HA 0.259 4.599 4.340 0.000 0.000 0.217 55 Q C 0.664 176.677 176.000 0.021 0.000 0.844 55 Q CA 0.378 56.200 55.803 0.030 0.000 0.957 55 Q CB 0.451 29.205 28.738 0.027 0.000 1.127 55 Q HN 0.890 nan 8.270 nan 0.000 0.503 56 E N 0.826 121.037 120.200 0.018 0.000 2.366 56 E HA 0.387 4.737 4.350 0.000 0.000 0.266 56 E C 0.410 177.015 176.600 0.009 0.000 1.051 56 E CA 0.432 56.838 56.400 0.011 0.000 0.884 56 E CB -0.753 28.953 29.700 0.010 0.000 1.006 56 E HN 0.358 nan 8.360 nan 0.000 0.417 57 D N 0.707 121.109 120.400 0.003 0.000 2.870 57 D HA -0.166 4.474 4.640 0.000 0.000 0.228 57 D C 0.169 176.464 176.300 -0.009 0.000 1.147 57 D CA 1.645 55.643 54.000 -0.003 0.000 0.757 57 D CB -2.134 38.665 40.800 -0.002 0.000 1.091 57 D HN 0.567 nan 8.370 nan 0.000 0.429 58 K N -0.352 120.044 120.400 -0.006 0.000 2.385 58 K HA 0.708 5.028 4.320 0.000 0.000 0.248 58 K C 0.679 177.273 176.600 -0.010 0.000 0.955 58 K CA -0.029 56.250 56.287 -0.014 0.000 0.816 58 K CB 2.046 34.542 32.500 -0.006 0.000 1.250 58 K HN 0.467 nan 8.250 nan 0.000 0.434 59 S N 1.097 116.786 115.700 -0.018 0.000 2.608 59 S HA 0.037 4.507 4.470 0.000 0.000 0.261 59 S C 1.224 175.841 174.600 0.027 0.000 1.314 59 S CA -0.570 57.621 58.200 -0.015 0.000 0.992 59 S CB 0.502 63.676 63.200 -0.043 0.000 0.935 59 S HN 0.649 nan 8.310 nan 0.000 0.564 60 L N 0.577 121.821 121.223 0.036 0.000 1.990 60 L HA -0.116 4.224 4.340 0.000 0.000 0.213 60 L C 2.157 179.172 176.870 0.242 0.000 1.072 60 L CA 2.075 56.983 54.840 0.112 0.000 0.755 60 L CB -1.210 40.914 42.059 0.107 0.000 0.889 60 L HN 0.795 nan 8.230 nan 0.000 0.432 61 Y N 0.457 120.754 120.300 -0.005 0.000 2.242 61 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 61 Y C 2.633 178.539 175.900 0.010 0.000 1.137 61 Y CA 1.282 59.386 58.100 0.007 0.000 1.181 61 Y CB -0.722 37.730 38.460 -0.013 0.000 0.989 61 Y HN 0.425 nan 8.280 nan 0.000 0.527 62 E N -0.268 120.004 120.200 0.121 0.000 2.077 62 E HA -0.241 4.109 4.350 0.000 0.000 0.193 62 E C 2.101 178.735 176.600 0.057 0.000 0.989 62 E CA 1.323 57.731 56.400 0.013 0.000 0.800 62 E CB -0.152 29.511 29.700 -0.062 0.000 0.746 62 E HN 0.581 nan 8.360 nan 0.000 0.452 63 Q N 0.093 119.933 119.800 0.068 0.000 2.079 63 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 63 Q C 2.237 178.282 176.000 0.074 0.000 0.974 63 Q CA 1.285 57.126 55.803 0.063 0.000 0.840 63 Q CB -0.137 28.633 28.738 0.054 0.000 0.898 63 Q HN 0.226 nan 8.270 nan 0.000 0.430 64 A N 0.618 123.491 122.820 0.089 0.000 1.873 64 A HA -0.196 4.124 4.320 0.000 0.000 0.215 64 A C 1.878 179.500 177.584 0.064 0.000 1.186 64 A CA 1.111 53.182 52.037 0.058 0.000 0.616 64 A CB -0.866 18.153 19.000 0.031 0.000 0.823 64 A HN 0.429 nan 8.150 nan 0.000 0.442 65 F N 1.237 121.158 119.950 -0.048 0.000 2.065 65 F HA -0.234 4.293 4.527 0.000 0.000 0.298 65 F C 2.832 178.630 175.800 -0.003 0.000 1.112 65 F CA 2.216 60.189 58.000 -0.046 0.000 1.212 65 F CB -0.379 38.555 39.000 -0.110 0.000 0.975 65 F HN 0.273 nan 8.300 nan 0.000 0.476 66 S N -1.441 114.336 115.700 0.128 0.000 2.382 66 S HA -0.205 4.265 4.470 0.000 0.000 0.228 66 S C 2.287 176.915 174.600 0.047 0.000 1.027 66 S CA 1.651 59.935 58.200 0.140 0.000 0.991 66 S CB -0.814 62.502 63.200 0.194 0.000 0.823 66 S HN 0.455 nan 8.310 nan 0.000 0.469 67 S N -0.043 115.668 115.700 0.017 0.000 2.414 67 S HA 0.229 4.699 4.470 0.000 0.000 0.227 67 S C 1.677 176.256 174.600 -0.034 0.000 1.022 67 S CA 0.784 58.985 58.200 0.001 0.000 0.958 67 S CB -0.315 62.891 63.200 0.009 0.000 0.797 67 S HN 0.591 nan 8.310 nan 0.000 0.493 68 L N 0.920 122.099 121.223 -0.073 0.000 2.253 68 L HA 0.129 4.469 4.340 0.000 0.000 0.205 68 L C 1.363 178.156 176.870 -0.129 0.000 1.078 68 L CA 0.556 55.341 54.840 -0.093 0.000 0.805 68 L CB -0.802 41.199 42.059 -0.097 0.000 0.963 68 L HN 0.338 nan 8.230 nan 0.000 0.459 69 T N -1.596 112.826 114.554 -0.219 0.000 2.813 69 T HA 0.210 4.560 4.350 0.000 0.000 0.297 69 T C -2.418 172.219 174.700 -0.104 0.000 1.036 69 T CA -1.565 60.404 62.100 -0.218 0.000 1.044 69 T CB 0.099 68.718 68.868 -0.415 0.000 0.993 69 T HN -0.162 nan 8.240 nan 0.000 0.535 70 P HA 0.059 nan 4.420 nan 0.000 0.261 70 P C 0.619 177.889 177.300 -0.050 0.000 1.173 70 P CA -0.108 62.969 63.100 -0.038 0.000 0.760 70 P CB 0.354 32.047 31.700 -0.012 0.000 0.783 71 R N 2.196 122.667 120.500 -0.050 0.000 2.300 71 R HA 0.081 4.421 4.340 0.000 0.000 0.199 71 R C 0.729 176.966 176.300 -0.104 0.000 0.920 71 R CA 0.584 56.642 56.100 -0.069 0.000 1.046 71 R CB -0.153 30.118 30.300 -0.049 0.000 0.984 71 R HN 0.675 nan 8.270 nan 0.000 0.493 72 E N -3.058 117.095 120.200 -0.079 0.000 2.422 72 E HA 0.438 4.789 4.350 0.000 0.000 0.280 72 E C -0.308 176.275 176.600 -0.028 0.000 1.091 72 E CA -0.218 56.133 56.400 -0.081 0.000 0.849 72 E CB 0.361 30.035 29.700 -0.044 0.000 1.353 72 E HN -0.200 nan 8.360 nan 0.000 0.449 73 A N 0.668 123.478 122.820 -0.016 0.000 1.917 73 A HA -0.264 4.056 4.320 0.000 0.000 0.219 73 A C 1.950 179.565 177.584 0.052 0.000 1.182 73 A CA 2.331 54.364 52.037 -0.007 0.000 0.633 73 A CB -0.847 18.140 19.000 -0.021 0.000 0.819 73 A HN 0.663 nan 8.150 nan 0.000 0.448 74 E N 0.246 120.501 120.200 0.092 0.000 2.268 74 E HA -0.113 4.237 4.350 0.000 0.000 0.195 74 E C 1.596 178.325 176.600 0.214 0.000 0.995 74 E CA 1.186 57.712 56.400 0.211 0.000 0.836 74 E CB -0.221 29.563 29.700 0.140 0.000 0.763 74 E HN 0.746 nan 8.360 nan 0.000 0.491 75 E N -0.404 119.863 120.200 0.113 0.000 2.489 75 E HA 0.056 4.406 4.350 0.000 0.000 0.193 75 E C -0.067 176.582 176.600 0.082 0.000 1.057 75 E CA -0.255 56.184 56.400 0.066 0.000 0.866 75 E CB 0.144 29.855 29.700 0.017 0.000 0.916 75 E HN 0.260 nan 8.360 nan 0.000 0.500 76 L N 3.412 124.731 121.223 0.160 0.000 2.485 76 L HA 0.101 4.441 4.340 0.000 0.000 0.275 76 L C -1.894 175.063 176.870 0.145 0.000 1.207 76 L CA -1.584 53.344 54.840 0.146 0.000 0.855 76 L CB -0.180 41.972 42.059 0.155 0.000 1.114 76 L HN -0.119 nan 8.230 nan 0.000 0.485 77 P HA 0.146 nan 4.420 nan 0.000 0.276 77 P C -0.487 176.843 177.300 0.049 0.000 1.244 77 P CA -0.547 62.562 63.100 0.015 0.000 0.801 77 P CB 0.874 32.559 31.700 -0.026 0.000 1.006 78 L N 1.348 122.575 121.223 0.008 0.000 2.461 78 L HA -0.017 4.324 4.340 0.000 0.000 0.272 78 L C 2.119 179.000 176.870 0.018 0.000 1.197 78 L CA 0.204 55.061 54.840 0.029 0.000 0.836 78 L CB 0.340 42.394 42.059 -0.008 0.000 1.105 78 L HN 0.523 nan 8.230 nan 0.000 0.477 79 S N 1.157 116.878 115.700 0.035 0.000 2.428 79 S HA -0.007 4.463 4.470 0.000 0.000 0.230 79 S C 0.676 175.280 174.600 0.006 0.000 1.014 79 S CA 0.558 58.770 58.200 0.019 0.000 0.957 79 S CB 0.217 63.441 63.200 0.039 0.000 0.784 79 S HN 0.645 nan 8.310 nan 0.000 0.499 83 L N 1.311 122.513 121.223 -0.035 0.000 3.739 83 L HA -0.211 4.129 4.340 0.000 0.000 0.442 83 L C 0.819 177.668 176.870 -0.035 0.000 1.241 83 L CA 0.666 55.487 54.840 -0.032 0.000 0.819 83 L CB -2.009 40.032 42.059 -0.030 0.000 1.679 83 L HN 0.565 nan 8.230 nan 0.000 0.889 84 G N -1.283 107.495 108.800 -0.037 0.000 2.179 84 G HA2 0.017 3.977 3.960 0.000 0.000 0.257 84 G HA3 0.017 3.977 3.960 0.000 0.000 0.257 84 G C 1.133 176.007 174.900 -0.043 0.000 1.010 84 G CA 0.749 45.827 45.100 -0.037 0.000 0.736 84 G HN 1.887 nan 8.290 nan 0.000 0.513 85 G N -1.398 107.371 108.800 -0.052 0.000 2.195 85 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 85 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 85 G C 1.129 175.988 174.900 -0.069 0.000 0.990 85 G CA 0.564 45.625 45.100 -0.065 0.000 0.639 85 G HN 0.966 nan 8.290 nan 0.000 0.514 86 I N 1.160 121.697 120.570 -0.055 0.000 2.585 86 I HA 0.111 4.281 4.170 0.000 0.000 0.254 86 I C 2.755 178.840 176.117 -0.054 0.000 1.129 86 I CA 1.596 62.865 61.300 -0.051 0.000 1.455 86 I CB -0.971 37.007 38.000 -0.037 0.000 1.111 86 I HN 0.221 nan 8.210 nan 0.000 0.433 87 G N 1.198 109.967 108.800 -0.053 0.000 2.511 87 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 87 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 87 G C 1.764 176.622 174.900 -0.069 0.000 1.133 87 G CA 0.226 45.296 45.100 -0.049 0.000 0.792 87 G HN 0.316 nan 8.290 nan 0.000 0.539 88 K N 0.881 121.222 120.400 -0.099 0.000 2.097 88 K HA 0.049 4.369 4.320 0.000 0.000 0.205 88 K C 1.894 178.396 176.600 -0.163 0.000 1.050 88 K CA 1.137 57.324 56.287 -0.167 0.000 0.938 88 K CB -0.282 32.088 32.500 -0.216 0.000 0.718 88 K HN 0.337 nan 8.250 nan 0.000 0.442 92 L N 0.958 122.139 121.223 -0.070 0.000 2.083 92 L HA -0.084 4.256 4.340 0.000 0.000 0.209 92 L C 1.238 178.095 176.870 -0.022 0.000 1.083 92 L CA 1.211 56.021 54.840 -0.051 0.000 0.752 92 L CB -0.383 41.621 42.059 -0.092 0.000 0.899 92 L HN 0.366 nan 8.230 nan 0.000 0.433 97 E N 1.024 121.228 120.200 0.007 0.000 2.160 97 E HA -0.162 4.188 4.350 0.000 0.000 0.195 97 E C 0.647 177.252 176.600 0.008 0.000 0.991 97 E CA 1.227 57.630 56.400 0.006 0.000 0.810 97 E CB 0.182 29.885 29.700 0.004 0.000 0.742 97 E HN 0.257 nan 8.360 nan 0.000 0.466 98 E N 0.042 120.249 120.200 0.011 0.000 2.474 98 E HA 0.015 4.366 4.350 0.000 0.000 0.195 98 E C -0.071 176.537 176.600 0.013 0.000 1.039 98 E CA 0.047 56.454 56.400 0.012 0.000 0.881 98 E CB 0.436 30.145 29.700 0.014 0.000 0.970 98 E HN 0.125 nan 8.360 nan 0.000 0.486 99 K N -0.098 120.310 120.400 0.013 0.000 3.071 99 K HA -0.185 4.136 4.320 0.000 0.000 0.265 99 K C -0.040 176.570 176.600 0.017 0.000 1.060 99 K CA 0.773 57.068 56.287 0.014 0.000 0.767 99 K CB -2.249 30.257 32.500 0.010 0.000 1.241 99 K HN 0.164 nan 8.250 nan 0.000 0.486 100 A N 2.048 124.882 122.820 0.023 0.000 2.366 100 A HA 0.429 4.749 4.320 0.000 0.000 0.272 100 A C -1.307 176.297 177.584 0.034 0.000 1.135 100 A CA -1.048 51.005 52.037 0.028 0.000 0.804 100 A CB 0.125 19.145 19.000 0.034 0.000 1.064 100 A HN 0.099 nan 8.150 nan 0.000 0.499 101 P HA 0.166 nan 4.420 nan 0.000 0.271 101 P C -0.417 176.913 177.300 0.049 0.000 1.218 101 P CA -0.160 62.959 63.100 0.031 0.000 0.780 101 P CB 0.597 32.307 31.700 0.017 0.000 0.901 102 K N 0.970 121.408 120.400 0.063 0.000 2.286 102 K HA 0.004 4.324 4.320 0.000 0.000 0.256 102 K C 1.332 177.960 176.600 0.046 0.000 0.999 102 K CA -0.655 55.699 56.287 0.111 0.000 0.908 102 K CB 0.112 32.683 32.500 0.119 0.000 0.981 102 K HN 0.255 nan 8.250 nan 0.000 0.500 103 L N 2.264 123.486 121.223 -0.000 0.000 2.013 103 L HA -0.265 4.075 4.340 0.000 0.000 0.212 103 L C 2.213 179.026 176.870 -0.095 0.000 1.073 103 L CA 2.230 56.944 54.840 -0.210 0.000 0.753 103 L CB -0.783 40.857 42.059 -0.698 0.000 0.890 103 L HN 0.833 nan 8.230 nan 0.000 0.432 104 S N -1.765 113.919 115.700 -0.027 0.000 2.423 104 S HA -0.147 4.324 4.470 0.000 0.000 0.231 104 S C 1.630 176.212 174.600 -0.030 0.000 1.014 104 S CA 1.014 59.204 58.200 -0.016 0.000 0.965 104 S CB -0.707 62.506 63.200 0.022 0.000 0.785 104 S HN 0.529 nan 8.310 nan 0.000 0.495 105 D N 1.948 122.339 120.400 -0.015 0.000 2.123 105 D HA 0.085 4.725 4.640 0.000 0.000 0.200 105 D C 1.985 178.269 176.300 -0.027 0.000 0.976 105 D CA 0.699 54.687 54.000 -0.020 0.000 0.831 105 D CB -0.418 40.380 40.800 -0.003 0.000 0.974 105 D HN 0.353 nan 8.370 nan 0.000 0.469 106 L N 0.375 121.583 121.223 -0.024 0.000 2.042 106 L HA -0.179 4.161 4.340 0.000 0.000 0.210 106 L C 2.390 179.251 176.870 -0.016 0.000 1.076 106 L CA 0.533 55.362 54.840 -0.018 0.000 0.749 106 L CB -0.294 41.752 42.059 -0.022 0.000 0.893 106 L HN 0.076 nan 8.230 nan 0.000 0.432 107 L N -0.894 120.303 121.223 -0.044 0.000 2.056 107 L HA -0.162 4.178 4.340 0.000 0.000 0.207 107 L C 2.579 179.366 176.870 -0.138 0.000 1.078 107 L CA 1.733 56.527 54.840 -0.076 0.000 0.749 107 L CB -0.551 41.437 42.059 -0.119 0.000 0.901 107 L HN 0.067 nan 8.230 nan 0.000 0.433 108 S N -0.163 115.454 115.700 -0.139 0.000 2.370 108 S HA -0.130 4.340 4.470 0.000 0.000 0.226 108 S C 1.896 176.443 174.600 -0.089 0.000 1.033 108 S CA 1.135 59.245 58.200 -0.151 0.000 1.011 108 S CB -0.973 62.159 63.200 -0.112 0.000 0.852 108 S HN 0.712 nan 8.310 nan 0.000 0.457 109 G N 1.386 110.158 108.800 -0.047 0.000 2.446 109 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 109 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 109 G C 1.603 176.505 174.900 0.004 0.000 1.168 109 G CA 0.998 46.086 45.100 -0.020 0.000 0.771 109 G HN 0.581 nan 8.290 nan 0.000 0.551 110 A N 0.898 123.742 122.820 0.041 0.000 1.892 110 A HA -0.114 4.206 4.320 0.000 0.000 0.218 110 A C 2.459 180.135 177.584 0.153 0.000 1.188 110 A CA 1.928 54.035 52.037 0.117 0.000 0.631 110 A CB -0.462 18.708 19.000 0.283 0.000 0.822 110 A HN 0.392 nan 8.150 nan 0.000 0.447 111 R N -0.451 120.112 120.500 0.104 0.000 2.081 111 R HA -0.103 4.237 4.340 0.000 0.000 0.235 111 R C 2.295 178.592 176.300 -0.005 0.000 1.131 111 R CA 1.634 57.755 56.100 0.036 0.000 0.960 111 R CB -0.295 29.886 30.300 -0.199 0.000 0.856 111 R HN 0.514 nan 8.270 nan 0.000 0.436 112 K N 0.808 121.190 120.400 -0.030 0.000 2.057 112 K HA -0.136 4.184 4.320 0.000 0.000 0.207 112 K C 1.774 178.366 176.600 -0.013 0.000 1.049 112 K CA 1.319 57.589 56.287 -0.027 0.000 0.931 112 K CB -0.009 32.473 32.500 -0.031 0.000 0.714 112 K HN 0.106 nan 8.250 nan 0.000 0.440 113 K N 0.827 121.224 120.400 -0.005 0.000 2.525 113 K HA -0.029 4.291 4.320 0.000 0.000 0.192 113 K C -0.453 176.139 176.600 -0.014 0.000 1.029 113 K CA 0.344 56.626 56.287 -0.009 0.000 1.029 113 K CB 0.217 32.711 32.500 -0.010 0.000 0.814 113 K HN 0.175 nan 8.250 nan 0.000 0.503 114 E N 0.009 120.206 120.200 -0.005 0.000 2.442 114 E HA -0.158 4.192 4.350 0.000 0.000 0.256 114 E C -0.728 175.833 176.600 -0.064 0.000 1.095 114 E CA 0.018 56.408 56.400 -0.016 0.000 0.747 114 E CB -2.036 27.654 29.700 -0.015 0.000 1.310 114 E HN 0.014 nan 8.360 nan 0.000 0.396 115 V N 1.199 121.053 119.914 -0.099 0.000 2.617 115 V HA -0.097 4.023 4.120 0.000 0.000 0.304 115 V C 1.009 176.871 176.094 -0.386 0.000 1.040 115 V CA 0.932 63.061 62.300 -0.286 0.000 1.149 115 V CB 0.564 32.120 31.823 -0.445 0.000 0.914 115 V HN 0.143 nan 8.190 nan 0.000 0.487 116 K N 5.253 125.407 120.400 -0.410 0.000 2.276 116 K HA 0.438 4.759 4.320 0.000 0.000 0.285 116 K C -1.006 175.179 176.600 -0.691 0.000 1.062 116 K CA -0.049 55.967 56.287 -0.452 0.000 0.918 116 K CB 0.710 32.982 32.500 -0.381 0.000 1.055 116 K HN 0.412 nan 8.250 nan 0.000 0.477 117 F N 2.865 122.571 119.950 -0.408 0.000 2.427 117 F HA 0.326 4.854 4.527 0.000 0.000 0.346 117 F C -0.300 175.279 175.800 -0.368 0.000 1.120 117 F CA -0.601 57.239 58.000 -0.268 0.000 1.033 117 F CB 0.742 39.682 39.000 -0.099 0.000 1.126 117 F HN 0.369 nan 8.300 nan 0.000 0.462 118 Y N 1.415 121.857 120.300 0.237 0.000 2.524 118 Y HA 0.775 5.325 4.550 0.000 0.000 0.344 118 Y C 0.156 176.074 175.900 0.030 0.000 1.012 118 Y CA -1.388 56.824 58.100 0.187 0.000 1.068 118 Y CB 1.611 40.265 38.460 0.323 0.000 1.249 118 Y HN 0.652 nan 8.280 nan 0.000 0.468 122 L N 1.533 122.708 121.223 -0.081 0.000 2.017 122 L HA 0.039 4.379 4.340 0.000 0.000 0.208 122 L C 1.910 178.617 176.870 -0.272 0.000 1.073 122 L CA 2.626 57.387 54.840 -0.132 0.000 0.745 122 L CB -0.585 41.423 42.059 -0.084 0.000 0.894 122 L HN 0.261 nan 8.230 nan 0.000 0.432 123 S N -1.042 114.407 115.700 -0.417 0.000 2.359 123 S HA -0.189 4.281 4.470 0.000 0.000 0.224 123 S C 2.011 176.383 174.600 -0.381 0.000 1.035 123 S CA 1.481 59.310 58.200 -0.618 0.000 1.018 123 S CB -0.581 62.191 63.200 -0.713 0.000 0.876 123 S HN 0.343 nan 8.310 nan 0.000 0.448 124 V N 1.801 121.577 119.914 -0.229 0.000 2.282 124 V HA -0.250 3.870 4.120 0.000 0.000 0.249 124 V C 2.376 178.383 176.094 -0.146 0.000 1.057 124 V CA 1.930 64.168 62.300 -0.103 0.000 1.032 124 V CB -0.688 31.109 31.823 -0.044 0.000 0.645 124 V HN 0.493 nan 8.190 nan 0.000 0.447 125 E N -0.471 119.634 120.200 -0.158 0.000 2.047 125 E HA -0.054 4.296 4.350 0.000 0.000 0.191 125 E C 1.078 177.554 176.600 -0.207 0.000 0.987 125 E CA 0.538 56.849 56.400 -0.147 0.000 0.799 125 E CB -0.049 29.585 29.700 -0.109 0.000 0.752 125 E HN 0.518 nan 8.360 nan 0.000 0.449 129 F N 2.509 122.422 119.950 -0.062 0.000 2.471 129 F HA 0.490 5.017 4.527 0.000 0.000 0.353 129 F C 0.989 176.757 175.800 -0.053 0.000 1.113 129 F CA -0.427 57.545 58.000 -0.046 0.000 1.262 129 F CB 1.000 39.967 39.000 -0.056 0.000 1.146 129 F HN -0.182 nan 8.300 nan 0.000 0.578 130 K N 1.354 121.854 120.400 0.167 0.000 2.123 130 K HA 0.250 4.570 4.320 0.000 0.000 0.248 130 K C 0.882 177.509 176.600 0.046 0.000 0.969 130 K CA -1.105 55.226 56.287 0.073 0.000 0.882 130 K CB 1.867 34.395 32.500 0.047 0.000 1.080 130 K HN 0.610 nan 8.250 nan 0.000 0.441 131 K N 1.703 122.118 120.400 0.025 0.000 2.074 131 K HA -0.230 4.090 4.320 0.000 0.000 0.209 131 K C 2.100 178.694 176.600 -0.010 0.000 1.048 131 K CA 2.406 58.699 56.287 0.010 0.000 0.926 131 K CB -0.357 32.155 32.500 0.020 0.000 0.713 131 K HN 0.622 nan 8.250 nan 0.000 0.444 132 E N -0.101 120.096 120.200 -0.004 0.000 2.409 132 E HA -0.125 4.225 4.350 0.000 0.000 0.198 132 E C 1.294 177.867 176.600 -0.045 0.000 1.024 132 E CA 1.294 57.685 56.400 -0.015 0.000 0.861 132 E CB -0.589 29.109 29.700 -0.002 0.000 0.788 132 E HN 0.663 nan 8.360 nan 0.000 0.521 133 E N -0.119 120.047 120.200 -0.056 0.000 2.478 133 E HA 0.222 4.572 4.350 0.000 0.000 0.194 133 E C 0.547 176.995 176.600 -0.254 0.000 1.045 133 E CA 0.016 56.349 56.400 -0.112 0.000 0.868 133 E CB 0.069 29.745 29.700 -0.040 0.000 0.885 133 E HN 0.469 nan 8.360 nan 0.000 0.505 134 L N 0.241 121.321 121.223 -0.238 0.000 2.332 134 L HA 0.356 4.696 4.340 0.000 0.000 0.269 134 L C 0.043 176.748 176.870 -0.274 0.000 1.016 134 L CA -1.254 53.374 54.840 -0.354 0.000 0.809 134 L CB 0.508 42.423 42.059 -0.240 0.000 1.280 134 L HN -0.126 nan 8.230 nan 0.000 0.447 135 F N 1.073 120.938 119.950 -0.141 0.000 2.607 135 F HA 0.058 4.586 4.527 0.000 0.000 0.374 135 F C -1.222 174.530 175.800 -0.081 0.000 1.104 135 F CA -1.312 56.613 58.000 -0.126 0.000 1.296 135 F CB -0.371 38.517 39.000 -0.187 0.000 1.085 135 F HN 0.315 nan 8.300 nan 0.000 0.584 136 P HA -0.222 nan 4.420 nan 0.000 0.216 136 P C 1.229 178.573 177.300 0.074 0.000 1.150 136 P CA 1.726 64.874 63.100 0.080 0.000 0.843 136 P CB -0.031 31.706 31.700 0.063 0.000 0.787 137 E N -0.446 119.801 120.200 0.078 0.000 2.481 137 E HA -0.003 4.347 4.350 0.000 0.000 0.195 137 E C 0.310 176.960 176.600 0.082 0.000 1.047 137 E CA 0.212 56.652 56.400 0.066 0.000 0.867 137 E CB -0.679 29.050 29.700 0.048 0.000 0.858 137 E HN 0.031 nan 8.360 nan 0.000 0.513 138 V N 2.158 122.132 119.914 0.099 0.000 2.673 138 V HA -0.052 4.068 4.120 0.000 0.000 0.303 138 V C 0.397 176.563 176.094 0.121 0.000 1.046 138 V CA 0.543 62.907 62.300 0.107 0.000 1.126 138 V CB 0.703 32.574 31.823 0.080 0.000 0.934 138 V HN 0.240 nan 8.190 nan 0.000 0.487 139 Q N 3.570 123.486 119.800 0.193 0.000 2.337 139 Q HA 0.576 4.917 4.340 0.000 0.000 0.266 139 Q C -0.478 175.699 176.000 0.296 0.000 1.023 139 Q CA -0.660 55.304 55.803 0.268 0.000 0.829 139 Q CB 2.630 31.608 28.738 0.400 0.000 1.306 139 Q HN 0.608 nan 8.270 nan 0.000 0.449 143 V N 1.697 121.712 119.914 0.168 0.000 2.490 143 V HA -0.176 3.944 4.120 0.000 0.000 0.250 143 V C 2.246 178.374 176.094 0.057 0.000 1.061 143 V CA 2.295 64.672 62.300 0.128 0.000 1.064 143 V CB -0.572 31.350 31.823 0.164 0.000 0.670 143 V HN 0.552 nan 8.190 nan 0.000 0.461 144 K N -0.577 119.841 120.400 0.031 0.000 2.148 144 K HA -0.124 4.196 4.320 0.000 0.000 0.204 144 K C 2.142 178.701 176.600 -0.068 0.000 1.050 144 K CA 1.444 57.725 56.287 -0.010 0.000 0.942 144 K CB -0.125 32.372 32.500 -0.004 0.000 0.724 144 K HN 0.446 nan 8.250 nan 0.000 0.446 145 E N 0.142 120.294 120.200 -0.079 0.000 2.107 145 E HA -0.180 4.170 4.350 0.000 0.000 0.191 145 E C 1.815 178.267 176.600 -0.246 0.000 0.982 145 E CA 0.927 57.240 56.400 -0.144 0.000 0.809 145 E CB -0.250 29.371 29.700 -0.132 0.000 0.756 145 E HN 0.368 nan 8.360 nan 0.000 0.459 146 Y N 1.566 121.588 120.300 -0.463 0.000 2.097 146 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 146 Y C 2.189 177.887 175.900 -0.337 0.000 1.152 146 Y CA 1.607 59.306 58.100 -0.669 0.000 1.136 146 Y CB -0.562 37.117 38.460 -1.301 0.000 0.975 146 Y HN -0.069 nan 8.280 nan 0.000 0.498 147 L N 0.537 121.499 121.223 -0.435 0.000 2.046 147 L HA -0.224 4.116 4.340 0.000 0.000 0.208 147 L C 2.893 179.569 176.870 -0.324 0.000 1.077 147 L CA 2.015 56.614 54.840 -0.402 0.000 0.747 147 L CB -1.096 40.894 42.059 -0.114 0.000 0.896 147 L HN 0.334 nan 8.230 nan 0.000 0.432 148 K N 0.088 120.348 120.400 -0.232 0.000 2.032 148 K HA -0.249 4.071 4.320 0.000 0.000 0.209 148 K C 1.816 178.297 176.600 -0.199 0.000 1.048 148 K CA 2.009 58.192 56.287 -0.172 0.000 0.927 148 K CB -1.340 31.083 32.500 -0.128 0.000 0.712 148 K HN 0.463 nan 8.250 nan 0.000 0.441 149 N N 0.491 119.038 118.700 -0.256 0.000 2.142 149 N HA -0.066 4.674 4.740 0.000 0.000 0.186 149 N C 2.085 177.445 175.510 -0.250 0.000 1.023 149 N CA 1.641 54.560 53.050 -0.218 0.000 0.852 149 N CB -0.185 38.182 38.487 -0.200 0.000 0.998 149 N HN 0.420 nan 8.380 nan 0.000 0.424 150 A N 1.378 123.933 122.820 -0.441 0.000 1.930 150 A HA -0.015 4.305 4.320 0.000 0.000 0.217 150 A C 2.447 179.904 177.584 -0.211 0.000 1.175 150 A CA 0.699 52.507 52.037 -0.382 0.000 0.627 150 A CB -0.639 17.953 19.000 -0.680 0.000 0.815 150 A HN 0.339 nan 8.150 nan 0.000 0.443 151 L N -0.552 120.551 121.223 -0.202 0.000 2.201 151 L HA -0.125 4.215 4.340 0.000 0.000 0.212 151 L C 2.366 179.184 176.870 -0.086 0.000 1.105 151 L CA 1.250 56.019 54.840 -0.119 0.000 0.775 151 L CB -0.310 41.685 42.059 -0.106 0.000 0.913 151 L HN 0.350 nan 8.230 nan 0.000 0.440 152 E N -1.173 118.971 120.200 -0.093 0.000 2.478 152 E HA 0.079 4.429 4.350 0.000 0.000 0.194 152 E C 0.873 177.443 176.600 -0.050 0.000 1.045 152 E CA -0.068 56.294 56.400 -0.063 0.000 0.868 152 E CB 0.347 30.011 29.700 -0.060 0.000 0.885 152 E HN 0.401 nan 8.360 nan 0.000 0.505 153 S N 0.941 116.607 115.700 -0.057 0.000 2.652 153 S HA 0.193 4.663 4.470 0.000 0.000 0.270 153 S C 0.508 175.095 174.600 -0.022 0.000 1.243 153 S CA -0.646 57.533 58.200 -0.035 0.000 0.999 153 S CB 0.759 63.938 63.200 -0.035 0.000 0.973 153 S HN 0.295 nan 8.310 nan 0.000 0.544 154 D N -0.219 120.176 120.400 -0.009 0.000 2.388 154 D HA 0.160 4.801 4.640 0.000 0.000 0.208 154 D C -0.287 176.017 176.300 0.006 0.000 1.035 154 D CA 0.403 54.401 54.000 -0.003 0.000 0.875 154 D CB 0.343 41.142 40.800 -0.002 0.000 0.984 154 D HN 0.136 nan 8.370 nan 0.000 0.508 155 L N 1.449 122.679 121.223 0.012 0.000 2.482 155 L HA 0.312 4.652 4.340 0.000 0.000 0.269 155 L C -1.770 175.124 176.870 0.040 0.000 0.967 155 L CA -0.420 54.435 54.840 0.025 0.000 0.851 155 L CB 1.965 44.039 42.059 0.025 0.000 1.242 155 L HN -0.289 nan 8.230 nan 0.000 0.404 156 Q N 5.457 125.290 119.800 0.055 0.000 2.321 156 Q HA 0.826 5.167 4.340 0.000 0.000 0.270 156 Q C -1.424 174.651 176.000 0.125 0.000 1.032 156 Q CA -0.277 55.580 55.803 0.090 0.000 0.784 156 Q CB 2.729 31.514 28.738 0.077 0.000 1.264 156 Q HN 0.629 nan 8.270 nan 0.000 0.448 157 L N 1.577 122.897 121.223 0.162 0.000 2.350 157 L HA 0.665 5.005 4.340 0.000 0.000 0.260 157 L C -1.283 175.745 176.870 0.263 0.000 1.015 157 L CA -1.083 53.867 54.840 0.185 0.000 0.821 157 L CB 1.665 43.805 42.059 0.135 0.000 1.370 157 L HN 0.543 nan 8.230 nan 0.000 0.416 158 F N 2.574 122.590 119.950 0.109 0.000 2.460 158 F HA 0.689 5.216 4.527 0.000 0.000 0.341 158 F C -0.628 175.235 175.800 0.105 0.000 1.130 158 F CA -0.370 57.697 58.000 0.113 0.000 0.962 158 F CB 0.817 39.859 39.000 0.071 0.000 1.171 158 F HN 0.175 nan 8.300 nan 0.000 0.436 159 I N 0.000 120.540 120.570 -0.050 0.000 2.984 159 I HA 0.000 4.170 4.170 0.000 0.000 0.288 159 I CA 0.000 61.337 61.300 0.062 0.000 1.566 159 I CB 0.000 38.034 38.000 0.057 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494