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 1a53_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 3 R N -0.666 119.836 120.500 0.003 0.000 2.580 3 R HA 0.380 4.723 4.340 0.004 0.000 0.267 3 R C -0.454 175.868 176.300 0.037 0.000 1.125 3 R CA -0.558 55.560 56.100 0.031 0.000 1.188 3 R CB 0.153 30.468 30.300 0.025 0.000 1.155 3 R HN 0.532 nan 8.270 nan 0.000 0.586 4 Y N 1.533 121.818 120.300 -0.025 0.000 2.544 4 Y HA 0.182 4.734 4.550 0.004 0.000 0.330 4 Y C -0.864 175.013 175.900 -0.038 0.000 1.136 4 Y CA 0.439 58.523 58.100 -0.027 0.000 1.417 4 Y CB 0.185 38.633 38.460 -0.020 0.000 1.229 4 Y HN 0.277 nan 8.280 nan 0.000 0.532 5 L N 6.545 127.360 121.223 -0.680 0.000 2.371 5 L HA 0.594 4.936 4.340 0.004 0.000 0.262 5 L C -0.829 175.658 176.870 -0.638 0.000 1.006 5 L CA -1.138 53.380 54.840 -0.536 0.000 0.818 5 L CB 2.573 44.440 42.059 -0.321 0.000 1.354 5 L HN 0.542 nan 8.230 nan 0.000 0.415 6 K N -0.004 120.151 120.400 -0.408 0.000 2.395 6 K HA 0.806 5.128 4.320 0.004 0.000 0.245 6 K C 0.048 176.543 176.600 -0.176 0.000 1.017 6 K CA -0.386 55.741 56.287 -0.266 0.000 0.852 6 K CB 1.898 34.308 32.500 -0.151 0.000 1.311 6 K HN 0.745 nan 8.250 nan 0.000 0.452 7 G N 1.544 110.290 108.800 -0.089 0.000 2.578 7 G HA2 -0.297 3.665 3.960 0.004 0.000 0.275 7 G HA3 -0.297 3.665 3.960 0.004 0.000 0.275 7 G C 0.646 175.525 174.900 -0.036 0.000 1.271 7 G CA 0.536 45.626 45.100 -0.017 0.000 0.941 7 G HN 0.991 nan 8.290 nan 0.000 0.564 8 W N 0.044 121.255 121.300 -0.148 0.000 2.350 8 W HA 0.021 4.683 4.660 0.003 0.000 0.289 8 W C 2.012 178.326 176.519 -0.342 0.000 1.215 8 W CA 1.578 58.770 57.345 -0.254 0.000 1.236 8 W CB -1.041 28.184 29.460 -0.391 0.000 1.130 8 W HN 0.422 nan 8.180 nan 0.000 0.541 9 L N 1.297 121.879 121.223 -1.069 0.000 2.093 9 L HA -0.190 4.153 4.340 0.004 0.000 0.208 9 L C 3.018 179.538 176.870 -0.584 0.000 1.085 9 L CA 1.707 55.904 54.840 -1.072 0.000 0.755 9 L CB -0.796 40.791 42.059 -0.787 0.000 0.904 9 L HN -0.084 nan 8.230 nan 0.000 0.435 10 K N 0.242 120.409 120.400 -0.389 0.000 2.057 10 K HA -0.198 4.125 4.320 0.004 0.000 0.207 10 K C 1.485 177.968 176.600 -0.196 0.000 1.049 10 K CA 1.638 57.767 56.287 -0.263 0.000 0.931 10 K CB -0.042 32.325 32.500 -0.222 0.000 0.714 10 K HN 0.315 nan 8.250 nan 0.000 0.440 11 D N 0.538 120.842 120.400 -0.160 0.000 2.097 11 D HA -0.142 4.500 4.640 0.004 0.000 0.197 11 D C 1.912 178.188 176.300 -0.040 0.000 0.984 11 D CA 0.799 54.776 54.000 -0.038 0.000 0.826 11 D CB -0.402 40.464 40.800 0.110 0.000 0.973 11 D HN 0.036 nan 8.370 nan 0.000 0.460 12 V N 0.722 120.530 119.914 -0.177 0.000 2.427 12 V HA -0.180 3.942 4.120 0.004 0.000 0.248 12 V C 2.377 178.340 176.094 -0.219 0.000 1.051 12 V CA 1.132 63.306 62.300 -0.211 0.000 1.048 12 V CB -0.110 31.305 31.823 -0.681 0.000 0.666 12 V HN -0.008 nan 8.190 nan 0.000 0.456 13 V N -0.123 119.636 119.914 -0.259 0.000 2.427 13 V HA -0.215 3.907 4.120 0.004 0.000 0.248 13 V C 2.627 178.684 176.094 -0.061 0.000 1.051 13 V CA 1.965 64.185 62.300 -0.133 0.000 1.048 13 V CB -0.608 31.130 31.823 -0.141 0.000 0.666 13 V HN 0.534 nan 8.190 nan 0.000 0.456 14 Q N -0.362 119.399 119.800 -0.064 0.000 2.124 14 Q HA -0.112 4.231 4.340 0.004 0.000 0.202 14 Q C 2.261 178.258 176.000 -0.003 0.000 0.977 14 Q CA 1.528 57.315 55.803 -0.027 0.000 0.850 14 Q CB -0.444 28.279 28.738 -0.026 0.000 0.901 14 Q HN 0.550 nan 8.270 nan 0.000 0.429 15 L N 0.103 121.329 121.223 0.004 0.000 2.083 15 L HA -0.168 4.174 4.340 0.004 0.000 0.209 15 L C 2.368 179.258 176.870 0.034 0.000 1.083 15 L CA 1.076 55.931 54.840 0.024 0.000 0.752 15 L CB -0.436 41.651 42.059 0.047 0.000 0.899 15 L HN 0.107 nan 8.230 nan 0.000 0.433 16 S N 0.035 115.759 115.700 0.041 0.000 2.383 16 S HA -0.092 4.380 4.470 0.004 0.000 0.227 16 S C 1.985 176.620 174.600 0.059 0.000 1.026 16 S CA 0.980 59.222 58.200 0.070 0.000 0.981 16 S CB -0.222 63.039 63.200 0.103 0.000 0.818 16 S HN 0.286 nan 8.310 nan 0.000 0.472 17 L N 1.350 122.595 121.223 0.036 0.000 2.131 17 L HA -0.110 4.233 4.340 0.004 0.000 0.210 17 L C 2.203 179.093 176.870 0.034 0.000 1.092 17 L CA 1.236 56.094 54.840 0.030 0.000 0.759 17 L CB -0.325 41.743 42.059 0.014 0.000 0.903 17 L HN 0.380 nan 8.230 nan 0.000 0.435 18 R N -0.284 120.235 120.500 0.032 0.000 2.515 18 R HA 0.146 4.488 4.340 0.004 0.000 0.294 18 R C 0.556 176.882 176.300 0.043 0.000 1.021 18 R CA -0.512 55.608 56.100 0.033 0.000 1.081 18 R CB -0.100 30.214 30.300 0.023 0.000 1.263 18 R HN -0.057 nan 8.270 nan 0.000 0.557 19 R N 2.723 123.257 120.500 0.057 0.000 2.370 19 R HA 0.179 4.522 4.340 0.004 0.000 0.309 19 R C -2.279 174.083 176.300 0.102 0.000 1.059 19 R CA -1.715 54.425 56.100 0.065 0.000 0.981 19 R CB 0.318 30.666 30.300 0.081 0.000 0.972 19 R HN 0.086 nan 8.270 nan 0.000 0.437 20 P HA 0.063 nan 4.420 nan 0.000 0.271 20 P C -0.883 176.550 177.300 0.221 0.000 1.216 20 P CA -0.116 63.061 63.100 0.128 0.000 0.776 20 P CB 1.019 32.783 31.700 0.107 0.000 0.881 21 S N 2.303 118.119 115.700 0.194 0.000 2.603 21 S HA 0.413 4.886 4.470 0.004 0.000 0.268 21 S C -0.511 174.251 174.600 0.269 0.000 1.317 21 S CA -0.473 57.870 58.200 0.238 0.000 1.012 21 S CB 0.166 63.460 63.200 0.156 0.000 0.926 21 S HN 0.329 nan 8.310 nan 0.000 0.539 22 F N 1.742 121.761 119.950 0.115 0.000 2.449 22 F HA 0.476 5.005 4.527 0.004 0.000 0.342 22 F C 0.235 176.049 175.800 0.023 0.000 1.127 22 F CA -1.010 57.033 58.000 0.072 0.000 0.975 22 F CB 1.337 40.347 39.000 0.016 0.000 1.146 22 F HN 0.731 nan 8.300 nan 0.000 0.444 23 R N 5.316 125.647 120.500 -0.282 0.000 2.229 23 R HA 0.828 5.170 4.340 0.004 0.000 0.328 23 R C -1.660 174.536 176.300 -0.173 0.000 1.009 23 R CA -0.225 55.794 56.100 -0.135 0.000 0.864 23 R CB 0.810 31.034 30.300 -0.126 0.000 1.085 23 R HN 0.815 nan 8.270 nan 0.000 0.453 24 A N 2.764 125.610 122.820 0.043 0.000 2.601 24 A HA 0.456 4.779 4.320 0.004 0.000 0.291 24 A C -1.278 176.346 177.584 0.067 0.000 1.075 24 A CA -0.745 51.344 52.037 0.088 0.000 0.671 24 A CB 1.931 21.112 19.000 0.301 0.000 1.277 24 A HN 0.630 nan 8.150 nan 0.000 0.417 25 S N 0.279 116.005 115.700 0.043 0.000 2.525 25 S HA 0.519 4.992 4.470 0.004 0.000 0.278 25 S C 0.138 174.725 174.600 -0.022 0.000 1.234 25 S CA -0.474 57.740 58.200 0.025 0.000 1.058 25 S CB 0.865 64.077 63.200 0.021 0.000 0.983 25 S HN 0.600 nan 8.310 nan 0.000 0.495 26 R N 1.689 122.149 120.500 -0.066 0.000 2.265 26 R HA 0.202 4.544 4.340 0.004 0.000 0.319 26 R C 0.349 176.585 176.300 -0.107 0.000 1.006 26 R CA -0.470 55.521 56.100 -0.181 0.000 0.880 26 R CB 0.571 30.584 30.300 -0.479 0.000 1.077 26 R HN 0.659 nan 8.270 nan 0.000 0.454 27 Q N 3.337 123.078 119.800 -0.098 0.000 2.042 27 Q HA 0.025 4.368 4.340 0.004 0.000 0.194 27 Q C -0.163 175.801 176.000 -0.059 0.000 0.978 27 Q CA 0.831 56.599 55.803 -0.058 0.000 0.828 27 Q CB -0.487 28.224 28.738 -0.046 0.000 0.901 27 Q HN 0.506 nan 8.270 nan 0.000 0.461 28 R N 1.565 122.020 120.500 -0.075 0.000 2.438 28 R HA 0.435 4.777 4.340 0.004 0.000 0.287 28 R C -2.455 173.807 176.300 -0.064 0.000 1.077 28 R CA -1.562 54.502 56.100 -0.060 0.000 1.034 28 R CB -1.146 29.119 30.300 -0.059 0.000 0.993 28 R HN 0.052 nan 8.270 nan 0.000 0.459 29 P HA 0.059 nan 4.420 nan 0.000 0.274 29 P C -0.178 177.120 177.300 -0.004 0.000 1.260 29 P CA -0.349 62.754 63.100 0.004 0.000 0.793 29 P CB 0.484 32.193 31.700 0.014 0.000 1.048 30 I N 1.023 121.613 120.570 0.034 0.000 2.529 30 I HA 0.112 4.284 4.170 0.004 0.000 0.284 30 I C 0.307 176.426 176.117 0.004 0.000 1.082 30 I CA 0.210 61.526 61.300 0.026 0.000 1.406 30 I CB 0.105 38.151 38.000 0.077 0.000 1.405 30 I HN 0.088 nan 8.210 nan 0.000 0.548 31 I N 5.567 126.130 120.570 -0.012 0.000 2.354 31 I HA 0.109 4.281 4.170 0.004 0.000 0.286 31 I C 0.370 176.468 176.117 -0.033 0.000 1.007 31 I CA -0.292 60.994 61.300 -0.023 0.000 1.167 31 I CB 1.568 39.550 38.000 -0.029 0.000 1.320 31 I HN 0.492 nan 8.210 nan 0.000 0.458 32 S N 5.293 120.967 115.700 -0.044 0.000 2.515 32 S HA 0.048 4.520 4.470 0.004 0.000 0.285 32 S C 0.873 175.407 174.600 -0.109 0.000 1.265 32 S CA -0.446 57.710 58.200 -0.074 0.000 1.079 32 S CB 0.479 63.625 63.200 -0.090 0.000 0.877 32 S HN 0.561 nan 8.310 nan 0.000 0.493 33 L N 6.358 127.514 121.223 -0.112 0.000 2.095 33 L HA 0.035 4.378 4.340 0.004 0.000 0.204 33 L C 1.905 178.612 176.870 -0.271 0.000 1.080 33 L CA 2.399 57.167 54.840 -0.119 0.000 0.759 33 L CB -1.167 40.909 42.059 0.029 0.000 0.914 33 L HN 0.955 nan 8.230 nan 0.000 0.439 34 N N -1.418 116.939 118.700 -0.573 0.000 2.244 34 N HA -0.214 4.528 4.740 0.004 0.000 0.183 34 N C 1.602 176.867 175.510 -0.409 0.000 1.016 34 N CA 1.404 53.934 53.050 -0.866 0.000 0.866 34 N CB -0.424 37.191 38.487 -1.453 0.000 0.980 34 N HN 0.500 nan 8.380 nan 0.000 0.430 35 E N 0.055 120.090 120.200 -0.275 0.000 2.158 35 E HA -0.037 4.315 4.350 0.004 0.000 0.191 35 E C 2.003 178.538 176.600 -0.108 0.000 0.982 35 E CA 0.260 56.566 56.400 -0.157 0.000 0.823 35 E CB 0.029 29.662 29.700 -0.112 0.000 0.766 35 E HN 0.360 nan 8.360 nan 0.000 0.468 36 R N 0.643 121.063 120.500 -0.133 0.000 2.090 36 R HA -0.047 4.295 4.340 0.004 0.000 0.228 36 R C 2.176 178.385 176.300 -0.151 0.000 1.110 36 R CA 0.725 56.754 56.100 -0.118 0.000 0.973 36 R CB -0.023 30.167 30.300 -0.183 0.000 0.869 36 R HN 0.139 nan 8.270 nan 0.000 0.440 37 I N 0.598 121.057 120.570 -0.185 0.000 2.179 37 I HA -0.304 3.868 4.170 0.004 0.000 0.242 37 I C 1.851 177.966 176.117 -0.003 0.000 1.088 37 I CA 0.815 62.040 61.300 -0.125 0.000 1.357 37 I CB -0.208 37.731 38.000 -0.101 0.000 1.051 37 I HN 0.199 nan 8.210 nan 0.000 0.409 38 L N 0.954 122.157 121.223 -0.034 0.000 2.042 38 L HA -0.231 4.111 4.340 0.004 0.000 0.210 38 L C 2.582 179.487 176.870 0.057 0.000 1.076 38 L CA 2.100 56.940 54.840 -0.000 0.000 0.749 38 L CB -1.137 40.898 42.059 -0.039 0.000 0.893 38 L HN 0.451 nan 8.230 nan 0.000 0.432 39 E N -2.138 118.114 120.200 0.087 0.000 2.208 39 E HA -0.218 4.134 4.350 0.004 0.000 0.193 39 E C 2.132 178.865 176.600 0.221 0.000 0.988 39 E CA 0.858 57.335 56.400 0.129 0.000 0.828 39 E CB -0.484 29.289 29.700 0.121 0.000 0.763 39 E HN 0.272 nan 8.360 nan 0.000 0.478 40 F N 2.023 121.972 119.950 -0.002 0.000 2.186 40 F HA -0.040 4.489 4.527 0.003 0.000 0.299 40 F C 1.977 177.790 175.800 0.022 0.000 1.090 40 F CA 0.903 58.912 58.000 0.015 0.000 1.307 40 F CB -0.448 38.569 39.000 0.028 0.000 1.019 40 F HN 0.049 nan 8.300 nan 0.000 0.489 41 N N 0.359 119.182 118.700 0.205 0.000 2.084 41 N HA -0.199 4.543 4.740 0.004 0.000 0.190 41 N C 1.941 177.494 175.510 0.072 0.000 1.030 41 N CA 1.196 54.316 53.050 0.117 0.000 0.849 41 N CB -0.511 38.023 38.487 0.078 0.000 1.012 41 N HN 0.266 nan 8.380 nan 0.000 0.423 42 K N 1.105 121.542 120.400 0.061 0.000 2.057 42 K HA -0.013 4.310 4.320 0.004 0.000 0.207 42 K C 1.250 177.858 176.600 0.014 0.000 1.049 42 K CA 1.062 57.368 56.287 0.032 0.000 0.931 42 K CB 0.119 32.636 32.500 0.029 0.000 0.714 42 K HN 0.108 nan 8.250 nan 0.000 0.440 43 R N 0.495 120.995 120.500 -0.000 0.000 2.335 43 R HA 0.078 4.420 4.340 0.004 0.000 0.223 43 R C 0.100 176.371 176.300 -0.049 0.000 0.940 43 R CA 0.084 56.157 56.100 -0.045 0.000 1.086 43 R CB -0.336 29.901 30.300 -0.106 0.000 1.073 43 R HN 0.357 nan 8.270 nan 0.000 0.504 44 N N 1.128 119.825 118.700 -0.006 0.000 2.721 44 N HA -0.194 4.549 4.740 0.004 0.000 0.249 44 N C -0.886 174.625 175.510 0.002 0.000 1.072 44 N CA 0.543 53.600 53.050 0.011 0.000 0.710 44 N CB -0.597 37.893 38.487 0.006 0.000 0.993 44 N HN 0.269 nan 8.380 nan 0.000 0.547 45 I N 1.136 121.694 120.570 -0.020 0.000 2.359 45 I HA 0.118 4.290 4.170 0.004 0.000 0.294 45 I C 0.803 177.011 176.117 0.152 0.000 0.987 45 I CA -0.477 60.803 61.300 -0.033 0.000 1.225 45 I CB 1.606 39.403 38.000 -0.338 0.000 1.366 45 I HN -0.106 nan 8.210 nan 0.000 0.466 46 T N 5.510 120.167 114.554 0.171 0.000 2.867 46 T HA 0.200 4.552 4.350 0.004 0.000 0.297 46 T C 0.309 175.234 174.700 0.375 0.000 0.989 46 T CA -0.332 61.919 62.100 0.252 0.000 1.159 46 T CB 0.448 69.414 68.868 0.164 0.000 0.928 46 T HN 0.673 nan 8.240 nan 0.000 0.538 47 A N 5.457 128.515 122.820 0.398 0.000 2.294 47 A HA 0.558 4.881 4.320 0.004 0.000 0.316 47 A C -0.028 177.719 177.584 0.272 0.000 1.359 47 A CA -0.680 51.539 52.037 0.304 0.000 0.956 47 A CB -0.082 19.003 19.000 0.141 0.000 1.155 47 A HN 0.701 nan 8.150 nan 0.000 0.544 48 I N 3.539 124.240 120.570 0.219 0.000 2.404 48 I HA 0.336 4.508 4.170 0.004 0.000 0.293 48 I C -0.226 175.955 176.117 0.107 0.000 0.992 48 I CA -0.556 60.863 61.300 0.199 0.000 1.149 48 I CB 1.460 39.581 38.000 0.202 0.000 1.315 48 I HN 0.490 nan 8.210 nan 0.000 0.446 49 I N 5.299 125.925 120.570 0.095 0.000 2.306 49 I HA 0.349 4.521 4.170 0.004 0.000 0.288 49 I C 0.613 176.790 176.117 0.099 0.000 1.036 49 I CA -0.420 60.917 61.300 0.061 0.000 1.221 49 I CB 1.348 39.370 38.000 0.036 0.000 1.385 49 I HN 0.634 nan 8.210 nan 0.000 0.472 50 A N 6.148 129.033 122.820 0.108 0.000 2.366 50 A HA 0.351 4.673 4.320 0.004 0.000 0.272 50 A C -0.056 177.661 177.584 0.221 0.000 1.135 50 A CA -0.263 51.874 52.037 0.166 0.000 0.804 50 A CB 0.427 19.490 19.000 0.104 0.000 1.064 50 A HN 0.763 nan 8.150 nan 0.000 0.499 51 E N 1.679 122.038 120.200 0.263 0.000 2.179 51 E HA 0.466 4.818 4.350 0.004 0.000 0.275 51 E C -1.764 175.027 176.600 0.317 0.000 0.945 51 E CA -0.544 56.000 56.400 0.240 0.000 0.792 51 E CB 1.018 30.792 29.700 0.124 0.000 1.125 51 E HN 0.629 nan 8.360 nan 0.000 0.397 52 Y N 4.760 125.152 120.300 0.154 0.000 2.328 52 Y HA 0.351 4.904 4.550 0.004 0.000 0.337 52 Y C -1.224 174.670 175.900 -0.009 0.000 0.966 52 Y CA -0.532 57.566 58.100 -0.003 0.000 1.136 52 Y CB 0.677 39.165 38.460 0.047 0.000 1.170 52 Y HN 0.448 nan 8.280 nan 0.000 0.470 53 K N 5.132 125.140 120.400 -0.654 0.000 2.571 53 K HA 0.437 4.759 4.320 0.004 0.000 0.252 53 K C -0.744 175.573 176.600 -0.472 0.000 0.956 53 K CA -0.931 55.133 56.287 -0.372 0.000 0.822 53 K CB 1.836 34.328 32.500 -0.013 0.000 1.286 53 K HN 0.677 nan 8.250 nan 0.000 0.439 54 R N 0.996 121.286 120.500 -0.349 0.000 2.119 54 R HA 0.062 4.404 4.340 0.004 0.000 0.222 54 R C 0.310 176.537 176.300 -0.121 0.000 1.088 54 R CA 1.081 57.040 56.100 -0.235 0.000 0.984 54 R CB 0.203 30.445 30.300 -0.097 0.000 0.884 54 R HN 0.506 nan 8.270 nan 0.000 0.447 55 K N -0.162 120.205 120.400 -0.056 0.000 2.466 55 K HA 0.311 4.633 4.320 0.004 0.000 0.260 55 K C -1.442 175.120 176.600 -0.063 0.000 1.011 55 K CA -0.612 55.633 56.287 -0.069 0.000 0.871 55 K CB 2.267 34.717 32.500 -0.084 0.000 1.404 55 K HN 0.004 nan 8.250 nan 0.000 0.450 56 S N -0.026 115.567 115.700 -0.179 0.000 2.535 56 S HA 0.376 4.848 4.470 0.004 0.000 0.272 56 S C -2.404 171.957 174.600 -0.399 0.000 1.149 56 S CA -1.055 56.957 58.200 -0.313 0.000 0.888 56 S CB 1.789 64.975 63.200 -0.024 0.000 1.110 56 S HN 0.481 nan 8.310 nan 0.000 0.463 57 P HA -0.071 nan 4.420 nan 0.000 0.223 57 P C 1.084 178.167 177.300 -0.362 0.000 1.144 57 P CA 1.224 63.997 63.100 -0.545 0.000 0.783 57 P CB -0.238 30.870 31.700 -0.986 0.000 0.771 58 S N -2.072 113.472 115.700 -0.260 0.000 2.671 58 S HA 0.400 4.872 4.470 0.004 0.000 0.220 58 S C 1.479 176.011 174.600 -0.113 0.000 0.951 58 S CA 0.362 58.467 58.200 -0.158 0.000 0.932 58 S CB -0.723 62.423 63.200 -0.091 0.000 0.777 58 S HN 0.323 nan 8.310 nan 0.000 0.508 59 G N 0.315 109.038 108.800 -0.128 0.000 2.316 59 G HA2 -0.201 3.761 3.960 0.004 0.000 0.203 59 G HA3 -0.201 3.761 3.960 0.004 0.000 0.203 59 G C -0.124 174.730 174.900 -0.077 0.000 0.999 59 G CA -0.222 44.822 45.100 -0.093 0.000 0.649 59 G HN 0.573 nan 8.290 nan 0.000 0.489 60 L N 2.038 123.218 121.223 -0.071 0.000 2.514 60 L HA 0.591 4.933 4.340 0.004 0.000 0.280 60 L C -0.433 176.394 176.870 -0.072 0.000 1.223 60 L CA 0.706 55.512 54.840 -0.058 0.000 0.864 60 L CB 0.884 42.918 42.059 -0.041 0.000 1.118 60 L HN 0.212 nan 8.230 nan 0.000 0.494 61 D N 3.955 124.317 120.400 -0.063 0.000 2.318 61 D HA 0.314 4.956 4.640 0.004 0.000 0.233 61 D C -1.787 174.479 176.300 -0.058 0.000 1.348 61 D CA -0.110 53.852 54.000 -0.064 0.000 0.983 61 D CB 1.109 41.874 40.800 -0.057 0.000 1.416 61 D HN 0.275 nan 8.370 nan 0.000 0.558 62 V N 2.830 122.700 119.914 -0.073 0.000 2.709 62 V HA 0.409 4.531 4.120 0.004 0.000 0.308 62 V C -0.149 175.909 176.094 -0.061 0.000 1.062 62 V CA -0.765 61.495 62.300 -0.067 0.000 0.901 62 V CB 2.355 34.125 31.823 -0.088 0.000 1.003 62 V HN 0.320 nan 8.190 nan 0.000 0.425 63 E N 4.030 124.214 120.200 -0.027 0.000 2.113 63 E HA 0.558 4.910 4.350 0.004 0.000 0.273 63 E C -0.678 175.935 176.600 0.023 0.000 0.924 63 E CA -0.419 55.982 56.400 0.002 0.000 0.764 63 E CB 2.018 31.723 29.700 0.008 0.000 1.104 63 E HN 0.511 nan 8.360 nan 0.000 0.406 64 R N 2.676 123.214 120.500 0.063 0.000 2.566 64 R HA 0.116 4.458 4.340 0.004 0.000 0.271 64 R C -1.383 175.029 176.300 0.185 0.000 1.071 64 R CA -0.711 55.452 56.100 0.106 0.000 0.915 64 R CB 1.414 31.761 30.300 0.078 0.000 1.228 64 R HN 0.394 nan 8.270 nan 0.000 0.449 65 D N 5.303 125.785 120.400 0.136 0.000 2.434 65 D HA 0.051 4.693 4.640 0.004 0.000 0.252 65 D C -1.215 175.122 176.300 0.062 0.000 1.185 65 D CA -1.388 52.669 54.000 0.095 0.000 0.886 65 D CB 1.336 42.175 40.800 0.065 0.000 1.148 65 D HN 0.227 nan 8.370 nan 0.000 0.483 66 P HA -0.198 nan 4.420 nan 0.000 0.215 66 P C 1.444 178.630 177.300 -0.190 0.000 1.153 66 P CA 0.859 63.624 63.100 -0.557 0.000 0.853 66 P CB 0.199 31.468 31.700 -0.720 0.000 0.788 67 I N 0.381 120.901 120.570 -0.082 0.000 2.202 67 I HA -0.150 4.023 4.170 0.004 0.000 0.242 67 I C 2.438 178.582 176.117 0.046 0.000 1.091 67 I CA 1.445 62.734 61.300 -0.018 0.000 1.368 67 I CB -1.735 36.259 38.000 -0.011 0.000 1.058 67 I HN 0.002 nan 8.210 nan 0.000 0.410 68 E N 0.171 120.416 120.200 0.075 0.000 2.077 68 E HA -0.246 4.106 4.350 0.004 0.000 0.193 68 E C 2.177 178.893 176.600 0.195 0.000 0.989 68 E CA 1.179 57.645 56.400 0.110 0.000 0.800 68 E CB -0.710 29.043 29.700 0.089 0.000 0.746 68 E HN 0.544 nan 8.360 nan 0.000 0.452 69 Y N 2.023 122.384 120.300 0.103 0.000 2.128 69 Y HA -0.258 4.294 4.550 0.004 0.000 0.284 69 Y C 2.511 178.531 175.900 0.200 0.000 1.154 69 Y CA 2.074 60.292 58.100 0.196 0.000 1.149 69 Y CB -0.306 38.291 38.460 0.228 0.000 0.976 69 Y HN -0.073 nan 8.280 nan 0.000 0.505 70 S N 0.140 115.940 115.700 0.167 0.000 2.368 70 S HA -0.185 4.287 4.470 0.004 0.000 0.225 70 S C 1.865 176.471 174.600 0.009 0.000 1.030 70 S CA 1.602 59.830 58.200 0.046 0.000 0.999 70 S CB -0.275 62.954 63.200 0.047 0.000 0.844 70 S HN 0.426 nan 8.310 nan 0.000 0.459 71 K N 0.059 120.490 120.400 0.051 0.000 2.147 71 K HA -0.048 4.274 4.320 0.004 0.000 0.205 71 K C 1.835 178.481 176.600 0.077 0.000 1.049 71 K CA 1.113 57.427 56.287 0.046 0.000 0.936 71 K CB -0.223 32.312 32.500 0.057 0.000 0.722 71 K HN 0.325 nan 8.250 nan 0.000 0.446 72 F N 1.495 121.422 119.950 -0.038 0.000 2.098 72 F HA -0.139 4.391 4.527 0.004 0.000 0.294 72 F C 1.967 177.766 175.800 -0.002 0.000 1.107 72 F CA 1.274 59.267 58.000 -0.012 0.000 1.234 72 F CB -0.127 38.878 39.000 0.008 0.000 1.002 72 F HN -0.106 nan 8.300 nan 0.000 0.472 73 M N 0.430 119.893 119.600 -0.229 0.000 2.279 73 M HA -0.205 4.277 4.480 0.004 0.000 0.264 73 M C 2.149 178.344 176.300 -0.175 0.000 1.062 73 M CA 1.396 56.528 55.300 -0.279 0.000 1.099 73 M CB -1.514 30.905 32.600 -0.301 0.000 1.394 73 M HN 0.375 nan 8.290 nan 0.000 0.426 74 E N 0.535 120.648 120.200 -0.144 0.000 2.209 74 E HA -0.212 4.141 4.350 0.004 0.000 0.196 74 E C 1.938 178.428 176.600 -0.184 0.000 0.993 74 E CA 1.098 57.429 56.400 -0.115 0.000 0.819 74 E CB 0.128 29.782 29.700 -0.076 0.000 0.745 74 E HN 0.502 nan 8.360 nan 0.000 0.477 75 R N -1.142 119.140 120.500 -0.364 0.000 2.148 75 R HA -0.124 4.218 4.340 0.004 0.000 0.227 75 R C 1.324 177.213 176.300 -0.684 0.000 1.103 75 R CA 1.426 57.161 56.100 -0.609 0.000 0.983 75 R CB -0.022 29.659 30.300 -1.031 0.000 0.874 75 R HN 0.344 nan 8.270 nan 0.000 0.451 76 Y N -0.523 119.698 120.300 -0.131 0.000 2.638 76 Y HA 0.385 4.938 4.550 0.004 0.000 0.275 76 Y C 1.032 176.970 175.900 0.063 0.000 1.122 76 Y CA -0.447 57.622 58.100 -0.052 0.000 1.266 76 Y CB -0.105 38.273 38.460 -0.136 0.000 1.317 76 Y HN -0.085 nan 8.280 nan 0.000 0.501 77 A N 0.788 123.697 122.820 0.148 0.000 2.445 77 A HA 0.265 4.588 4.320 0.004 0.000 0.242 77 A C 1.405 179.000 177.584 0.019 0.000 1.075 77 A CA 0.101 52.198 52.037 0.101 0.000 0.777 77 A CB 0.525 19.547 19.000 0.036 0.000 1.013 77 A HN 0.252 nan 8.150 nan 0.000 0.493 78 V N 1.835 121.668 119.914 -0.136 0.000 2.871 78 V HA 0.370 4.493 4.120 0.004 0.000 0.256 78 V C 1.051 176.972 176.094 -0.287 0.000 1.082 78 V CA 2.185 64.153 62.300 -0.554 0.000 1.105 78 V CB -0.454 30.930 31.823 -0.731 0.000 0.713 78 V HN 1.443 nan 8.190 nan 0.000 0.473 79 G N -1.402 107.324 108.800 -0.124 0.000 2.506 79 G HA2 0.498 4.460 3.960 0.004 0.000 0.292 79 G HA3 0.498 4.460 3.960 0.004 0.000 0.292 79 G C -1.947 172.949 174.900 -0.007 0.000 1.425 79 G CA -0.757 44.305 45.100 -0.063 0.000 0.788 79 G HN 0.143 nan 8.290 nan 0.000 0.490 80 L N 0.271 121.503 121.223 0.014 0.000 2.341 80 L HA 0.778 5.121 4.340 0.004 0.000 0.267 80 L C 0.080 176.986 176.870 0.060 0.000 1.009 80 L CA -1.027 53.848 54.840 0.057 0.000 0.819 80 L CB 2.336 44.435 42.059 0.066 0.000 1.323 80 L HN 0.547 nan 8.230 nan 0.000 0.425 81 S N 2.807 118.562 115.700 0.092 0.000 2.498 81 S HA 0.678 5.150 4.470 0.004 0.000 0.317 81 S C -0.841 173.821 174.600 0.102 0.000 1.090 81 S CA -0.616 57.621 58.200 0.061 0.000 1.089 81 S CB 0.586 63.806 63.200 0.034 0.000 0.997 81 S HN 0.350 nan 8.310 nan 0.000 0.470 82 I N 5.233 125.849 120.570 0.077 0.000 2.389 82 I HA 0.376 4.548 4.170 0.004 0.000 0.288 82 I C -0.355 175.807 176.117 0.074 0.000 0.999 82 I CA -0.936 60.437 61.300 0.121 0.000 1.129 82 I CB 1.455 39.516 38.000 0.102 0.000 1.288 82 I HN 0.519 nan 8.210 nan 0.000 0.444 83 L N 6.284 127.558 121.223 0.085 0.000 2.367 83 L HA 0.216 4.559 4.340 0.004 0.000 0.275 83 L C 1.302 178.231 176.870 0.098 0.000 1.129 83 L CA 0.568 55.420 54.840 0.020 0.000 0.839 83 L CB 1.126 43.185 42.059 0.001 0.000 1.133 83 L HN 0.795 nan 8.230 nan 0.000 0.453 84 T N -1.548 113.061 114.554 0.091 0.000 3.040 84 T HA 0.125 4.477 4.350 0.004 0.000 0.266 84 T C 0.556 175.317 174.700 0.102 0.000 1.005 84 T CA -0.414 61.763 62.100 0.128 0.000 0.906 84 T CB 0.428 69.436 68.868 0.233 0.000 1.082 84 T HN 0.401 nan 8.240 nan 0.000 0.531 85 E N 2.153 122.456 120.200 0.172 0.000 2.324 85 E HA 0.075 4.427 4.350 0.004 0.000 0.271 85 E C 0.366 177.125 176.600 0.265 0.000 1.028 85 E CA 0.226 56.797 56.400 0.285 0.000 0.890 85 E CB 0.881 30.905 29.700 0.540 0.000 1.004 85 E HN 0.536 nan 8.360 nan 0.000 0.431 86 E N 3.851 124.147 120.200 0.160 0.000 2.086 86 E HA -0.103 4.249 4.350 0.004 0.000 0.190 86 E C 1.666 178.303 176.600 0.061 0.000 0.975 86 E CA 0.553 57.007 56.400 0.089 0.000 0.813 86 E CB 0.152 29.856 29.700 0.007 0.000 0.768 86 E HN 0.412 nan 8.360 nan 0.000 0.457 87 K N 0.237 120.656 120.400 0.031 0.000 2.076 87 K HA -0.094 4.228 4.320 0.004 0.000 0.204 87 K C 1.401 177.800 176.600 -0.334 0.000 1.051 87 K CA 1.134 57.306 56.287 -0.191 0.000 0.949 87 K CB 0.127 32.420 32.500 -0.344 0.000 0.726 87 K HN 0.111 nan 8.250 nan 0.000 0.443 88 Y N -1.754 118.562 120.300 0.027 0.000 2.524 88 Y HA 0.135 4.688 4.550 0.004 0.000 0.270 88 Y C 1.064 176.710 175.900 -0.424 0.000 1.094 88 Y CA 0.102 58.071 58.100 -0.217 0.000 1.276 88 Y CB 0.479 38.777 38.460 -0.270 0.000 1.130 88 Y HN -0.044 nan 8.280 nan 0.000 0.536 89 F N -0.801 119.268 119.950 0.197 0.000 2.682 89 F HA 0.242 4.771 4.527 0.004 0.000 0.308 89 F C 0.762 176.594 175.800 0.053 0.000 1.093 89 F CA -0.173 57.898 58.000 0.118 0.000 1.244 89 F CB 0.030 39.130 39.000 0.166 0.000 1.052 89 F HN -0.036 nan 8.300 nan 0.000 0.573 90 N N 0.987 119.783 118.700 0.159 0.000 2.725 90 N HA -0.141 4.601 4.740 0.004 0.000 0.249 90 N C 0.456 176.042 175.510 0.126 0.000 1.103 90 N CA 0.482 53.587 53.050 0.092 0.000 0.707 90 N CB -0.777 37.733 38.487 0.039 0.000 1.043 90 N HN 0.481 nan 8.380 nan 0.000 0.553 91 G N -0.611 108.291 108.800 0.170 0.000 2.557 91 G HA2 0.715 4.677 3.960 0.004 0.000 0.302 91 G HA3 0.715 4.677 3.960 0.004 0.000 0.302 91 G C -0.259 174.698 174.900 0.096 0.000 1.311 91 G CA 0.491 45.685 45.100 0.156 0.000 1.030 91 G HN 0.509 nan 8.290 nan 0.000 0.509 92 S N -2.435 113.316 115.700 0.086 0.000 2.578 92 S HA 0.293 4.765 4.470 0.004 0.000 0.272 92 S C -0.029 174.630 174.600 0.099 0.000 1.145 92 S CA -0.667 57.552 58.200 0.031 0.000 0.835 92 S CB 0.770 63.994 63.200 0.040 0.000 1.104 92 S HN 0.373 nan 8.310 nan 0.000 0.458 93 Y N 0.962 121.229 120.300 -0.055 0.000 2.293 93 Y HA 0.088 4.640 4.550 0.004 0.000 0.291 93 Y C 2.577 178.329 175.900 -0.246 0.000 1.137 93 Y CA 1.345 59.329 58.100 -0.194 0.000 1.202 93 Y CB -0.533 37.738 38.460 -0.316 0.000 0.990 93 Y HN 0.799 nan 8.280 nan 0.000 0.537 94 E N -0.175 120.040 120.200 0.024 0.000 2.085 94 E HA -0.147 4.205 4.350 0.004 0.000 0.194 94 E C 2.012 178.603 176.600 -0.015 0.000 0.994 94 E CA 1.669 58.065 56.400 -0.006 0.000 0.801 94 E CB -0.085 29.647 29.700 0.053 0.000 0.743 94 E HN 0.404 nan 8.360 nan 0.000 0.453 95 T N 2.037 116.599 114.554 0.012 0.000 2.708 95 T HA -0.116 4.236 4.350 0.004 0.000 0.266 95 T C 1.968 176.649 174.700 -0.032 0.000 1.037 95 T CA 0.870 62.967 62.100 -0.005 0.000 1.146 95 T CB -0.295 68.596 68.868 0.039 0.000 0.865 95 T HN 0.165 nan 8.240 nan 0.000 0.435 96 L N 0.745 121.960 121.223 -0.015 0.000 2.042 96 L HA -0.132 4.211 4.340 0.004 0.000 0.210 96 L C 2.924 179.740 176.870 -0.090 0.000 1.076 96 L CA 1.541 56.356 54.840 -0.042 0.000 0.749 96 L CB -0.295 41.739 42.059 -0.041 0.000 0.893 96 L HN 0.164 nan 8.230 nan 0.000 0.432 97 R N 0.319 120.742 120.500 -0.128 0.000 2.083 97 R HA -0.207 4.135 4.340 0.004 0.000 0.237 97 R C 2.260 178.515 176.300 -0.075 0.000 1.137 97 R CA 1.772 57.793 56.100 -0.133 0.000 0.951 97 R CB -0.141 30.057 30.300 -0.169 0.000 0.851 97 R HN 0.434 nan 8.270 nan 0.000 0.434 98 K N -0.030 120.337 120.400 -0.056 0.000 2.057 98 K HA -0.095 4.228 4.320 0.004 0.000 0.207 98 K C 2.205 178.776 176.600 -0.047 0.000 1.049 98 K CA 1.386 57.649 56.287 -0.040 0.000 0.931 98 K CB -0.146 32.334 32.500 -0.033 0.000 0.714 98 K HN 0.190 nan 8.250 nan 0.000 0.440 99 I N 1.046 121.580 120.570 -0.060 0.000 2.179 99 I HA -0.265 3.907 4.170 0.004 0.000 0.242 99 I C 2.487 178.577 176.117 -0.046 0.000 1.088 99 I CA 1.073 62.340 61.300 -0.055 0.000 1.357 99 I CB -0.380 37.583 38.000 -0.061 0.000 1.051 99 I HN 0.141 nan 8.210 nan 0.000 0.409 100 A N 0.012 122.798 122.820 -0.056 0.000 1.978 100 A HA -0.194 4.128 4.320 0.004 0.000 0.220 100 A C 2.396 179.948 177.584 -0.054 0.000 1.170 100 A CA 2.197 54.198 52.037 -0.061 0.000 0.636 100 A CB -0.603 18.344 19.000 -0.087 0.000 0.810 100 A HN 0.429 nan 8.150 nan 0.000 0.448 101 S N -0.353 115.318 115.700 -0.048 0.000 2.496 101 S HA 0.006 4.479 4.470 0.004 0.000 0.224 101 S C 1.834 176.417 174.600 -0.028 0.000 0.996 101 S CA 0.997 59.175 58.200 -0.037 0.000 0.927 101 S CB 0.063 63.245 63.200 -0.030 0.000 0.774 101 S HN 0.600 nan 8.310 nan 0.000 0.524 102 S N 0.696 116.379 115.700 -0.027 0.000 2.492 102 S HA 0.216 4.689 4.470 0.004 0.000 0.218 102 S C 0.662 175.250 174.600 -0.019 0.000 1.016 102 S CA -0.074 58.114 58.200 -0.020 0.000 0.916 102 S CB 0.305 63.495 63.200 -0.017 0.000 0.791 102 S HN 0.470 nan 8.310 nan 0.000 0.513 103 V N -0.095 119.805 119.914 -0.024 0.000 3.046 103 V HA 0.793 4.915 4.120 0.004 0.000 0.316 103 V C 0.078 176.156 176.094 -0.027 0.000 1.104 103 V CA -0.671 61.615 62.300 -0.023 0.000 1.006 103 V CB 1.999 33.809 31.823 -0.022 0.000 1.058 103 V HN 0.113 nan 8.190 nan 0.000 0.440 104 S N 1.298 116.982 115.700 -0.026 0.000 2.754 104 S HA 0.453 4.925 4.470 0.004 0.000 0.247 104 S C 0.185 174.770 174.600 -0.025 0.000 1.031 104 S CA -0.161 58.024 58.200 -0.025 0.000 1.014 104 S CB -0.844 62.344 63.200 -0.021 0.000 0.918 104 S HN 1.013 nan 8.310 nan 0.000 0.519 105 I N -2.009 118.544 120.570 -0.028 0.000 2.793 105 I HA 0.689 4.862 4.170 0.004 0.000 0.313 105 I C -3.076 173.018 176.117 -0.039 0.000 0.998 105 I CA -3.172 58.108 61.300 -0.034 0.000 1.140 105 I CB 0.420 38.398 38.000 -0.038 0.000 1.327 105 I HN -0.241 nan 8.210 nan 0.000 0.491 106 P HA 0.265 nan 4.420 nan 0.000 0.266 106 P C -0.945 176.340 177.300 -0.024 0.000 1.195 106 P CA 0.342 63.418 63.100 -0.039 0.000 0.768 106 P CB 0.468 32.137 31.700 -0.051 0.000 0.838 107 I N 2.855 123.414 120.570 -0.018 0.000 2.436 107 I HA 0.305 4.477 4.170 0.004 0.000 0.289 107 I C -0.260 175.857 176.117 -0.001 0.000 1.010 107 I CA -0.839 60.456 61.300 -0.009 0.000 1.098 107 I CB 1.546 39.533 38.000 -0.023 0.000 1.266 107 I HN 0.158 nan 8.210 nan 0.000 0.434 108 L N 7.386 128.615 121.223 0.009 0.000 2.282 108 L HA 0.535 4.877 4.340 0.004 0.000 0.288 108 L C -0.658 176.206 176.870 -0.009 0.000 1.033 108 L CA -0.553 54.290 54.840 0.005 0.000 0.807 108 L CB 1.597 43.658 42.059 0.003 0.000 1.209 108 L HN 0.739 nan 8.230 nan 0.000 0.423 109 M N 6.246 125.835 119.600 -0.018 0.000 2.108 109 M HA 0.248 4.730 4.480 0.004 0.000 0.354 109 M C -0.792 175.483 176.300 -0.041 0.000 1.229 109 M CA -0.149 55.142 55.300 -0.015 0.000 1.081 109 M CB 0.460 33.052 32.600 -0.013 0.000 1.606 109 M HN 0.532 nan 8.290 nan 0.000 0.467 110 K N 4.553 124.918 120.400 -0.058 0.000 2.293 110 K HA 0.298 4.620 4.320 0.004 0.000 0.267 110 K C -1.494 175.004 176.600 -0.170 0.000 1.010 110 K CA -0.352 55.847 56.287 -0.147 0.000 0.875 110 K CB 0.844 33.237 32.500 -0.178 0.000 1.106 110 K HN 0.785 nan 8.250 nan 0.000 0.450 111 D N 2.190 122.456 120.400 -0.222 0.000 2.838 111 D HA 0.273 4.915 4.640 0.004 0.000 0.334 111 D C -1.437 174.649 176.300 -0.357 0.000 1.315 111 D CA -0.485 53.423 54.000 -0.153 0.000 0.917 111 D CB 0.804 41.645 40.800 0.069 0.000 1.435 111 D HN 0.271 nan 8.370 nan 0.000 0.517 112 F N 1.455 121.406 119.950 0.002 0.000 2.300 112 F HA 0.461 4.990 4.527 0.004 0.000 0.364 112 F C 0.411 176.213 175.800 0.004 0.000 1.090 112 F CA -0.549 57.440 58.000 -0.018 0.000 1.200 112 F CB 0.425 39.402 39.000 -0.038 0.000 1.493 112 F HN 0.049 nan 8.300 nan 0.000 0.518 113 I N 3.840 124.456 120.570 0.076 0.000 2.421 113 I HA 0.083 4.255 4.170 0.004 0.000 0.291 113 I C 0.952 177.110 176.117 0.069 0.000 1.089 113 I CA -0.067 61.280 61.300 0.079 0.000 1.354 113 I CB 0.767 38.798 38.000 0.052 0.000 1.413 113 I HN 0.466 nan 8.210 nan 0.000 0.513 114 V N 3.006 122.964 119.914 0.072 0.000 3.398 114 V HA 0.293 4.416 4.120 0.004 0.000 0.298 114 V C 0.140 176.252 176.094 0.030 0.000 1.496 114 V CA -0.028 62.299 62.300 0.046 0.000 1.044 114 V CB -0.381 31.467 31.823 0.042 0.000 0.880 114 V HN 0.806 nan 8.190 nan 0.000 0.443 115 K N -0.674 119.748 120.400 0.037 0.000 2.532 115 K HA 0.550 4.872 4.320 0.004 0.000 0.265 115 K C -0.146 176.455 176.600 0.001 0.000 0.948 115 K CA -0.493 55.798 56.287 0.007 0.000 0.842 115 K CB 2.190 34.700 32.500 0.016 0.000 1.392 115 K HN -0.065 nan 8.250 nan 0.000 0.436 116 E N 0.662 120.804 120.200 -0.096 0.000 2.118 116 E HA -0.225 4.127 4.350 0.004 0.000 0.195 116 E C 1.604 178.218 176.600 0.023 0.000 0.992 116 E CA 2.085 58.366 56.400 -0.199 0.000 0.804 116 E CB -0.061 29.236 29.700 -0.671 0.000 0.741 116 E HN 0.758 nan 8.360 nan 0.000 0.458 117 S N 1.012 116.738 115.700 0.043 0.000 2.400 117 S HA -0.253 4.220 4.470 0.004 0.000 0.232 117 S C 1.938 176.632 174.600 0.157 0.000 1.025 117 S CA 1.050 59.322 58.200 0.120 0.000 0.993 117 S CB -0.258 63.005 63.200 0.103 0.000 0.808 117 S HN 0.258 nan 8.310 nan 0.000 0.478 118 Q N 0.564 120.453 119.800 0.150 0.000 2.170 118 Q HA 0.085 4.427 4.340 0.004 0.000 0.203 118 Q C 2.151 178.229 176.000 0.130 0.000 0.976 118 Q CA 1.492 57.396 55.803 0.167 0.000 0.858 118 Q CB -0.394 28.444 28.738 0.167 0.000 0.907 118 Q HN 0.644 nan 8.270 nan 0.000 0.433 119 I N 0.714 121.390 120.570 0.177 0.000 2.353 119 I HA -0.221 3.951 4.170 0.004 0.000 0.248 119 I C 1.449 177.627 176.117 0.102 0.000 1.119 119 I CA 0.701 62.108 61.300 0.179 0.000 1.417 119 I CB -0.148 38.063 38.000 0.352 0.000 1.078 119 I HN 0.116 nan 8.210 nan 0.000 0.421 120 D N 1.109 121.643 120.400 0.223 0.000 2.117 120 D HA -0.181 4.462 4.640 0.004 0.000 0.197 120 D C 1.717 178.042 176.300 0.043 0.000 0.987 120 D CA 1.284 55.381 54.000 0.162 0.000 0.829 120 D CB -0.335 40.627 40.800 0.270 0.000 0.961 120 D HN 0.288 nan 8.370 nan 0.000 0.460 121 D N 0.762 121.173 120.400 0.018 0.000 2.092 121 D HA -0.129 4.513 4.640 0.004 0.000 0.193 121 D C 2.070 178.214 176.300 -0.260 0.000 0.994 121 D CA 1.437 55.347 54.000 -0.150 0.000 0.828 121 D CB -0.459 40.171 40.800 -0.285 0.000 0.963 121 D HN 0.140 nan 8.370 nan 0.000 0.450 122 A N 0.314 123.024 122.820 -0.183 0.000 1.892 122 A HA -0.258 4.064 4.320 0.004 0.000 0.218 122 A C 2.263 179.741 177.584 -0.176 0.000 1.188 122 A CA 1.708 53.643 52.037 -0.170 0.000 0.631 122 A CB -1.219 17.734 19.000 -0.078 0.000 0.822 122 A HN 0.362 nan 8.150 nan 0.000 0.447 123 Y N 1.142 121.239 120.300 -0.338 0.000 2.145 123 Y HA -0.230 4.322 4.550 0.004 0.000 0.286 123 Y C 2.091 177.842 175.900 -0.247 0.000 1.145 123 Y CA 2.261 60.117 58.100 -0.406 0.000 1.148 123 Y CB -0.613 37.307 38.460 -0.900 0.000 0.981 123 Y HN 0.470 nan 8.280 nan 0.000 0.507 124 N N -0.547 118.049 118.700 -0.174 0.000 2.309 124 N HA -0.145 4.597 4.740 0.004 0.000 0.182 124 N C 1.304 176.712 175.510 -0.169 0.000 1.018 124 N CA 0.784 53.752 53.050 -0.137 0.000 0.876 124 N CB -0.107 38.425 38.487 0.075 0.000 0.972 124 N HN 0.211 nan 8.380 nan 0.000 0.434 125 L N -0.623 120.454 121.223 -0.243 0.000 2.313 125 L HA 0.121 4.463 4.340 0.004 0.000 0.214 125 L C 1.641 178.369 176.870 -0.237 0.000 1.119 125 L CA 1.259 55.921 54.840 -0.296 0.000 0.809 125 L CB -0.971 40.830 42.059 -0.431 0.000 0.933 125 L HN 0.371 nan 8.230 nan 0.000 0.449 126 G N -2.088 106.556 108.800 -0.260 0.000 2.192 126 G HA2 -0.123 3.839 3.960 0.004 0.000 0.193 126 G HA3 -0.123 3.839 3.960 0.004 0.000 0.193 126 G C 0.541 175.337 174.900 -0.173 0.000 0.999 126 G CA 0.015 44.981 45.100 -0.223 0.000 0.659 126 G HN 0.616 nan 8.290 nan 0.000 0.503 127 A N 0.188 122.910 122.820 -0.164 0.000 2.425 127 A HA 0.566 4.888 4.320 0.004 0.000 0.242 127 A C 1.013 178.551 177.584 -0.076 0.000 1.077 127 A CA 0.813 52.790 52.037 -0.101 0.000 0.781 127 A CB 0.344 19.293 19.000 -0.087 0.000 1.020 127 A HN 0.178 nan 8.150 nan 0.000 0.494 128 D N -0.692 119.686 120.400 -0.036 0.000 2.392 128 D HA 0.131 4.773 4.640 0.004 0.000 0.206 128 D C 0.376 176.691 176.300 0.025 0.000 1.046 128 D CA 1.216 55.211 54.000 -0.008 0.000 0.865 128 D CB 0.693 41.486 40.800 -0.012 0.000 0.969 128 D HN 0.542 nan 8.370 nan 0.000 0.509 129 T N -0.358 114.213 114.554 0.028 0.000 2.718 129 T HA 0.426 4.778 4.350 0.004 0.000 0.306 129 T C -1.835 172.883 174.700 0.031 0.000 1.485 129 T CA -0.679 61.455 62.100 0.056 0.000 0.997 129 T CB 1.506 70.447 68.868 0.121 0.000 1.504 129 T HN -0.128 nan 8.240 nan 0.000 0.497 130 V N 0.519 120.453 119.914 0.033 0.000 3.102 130 V HA 0.943 5.065 4.120 0.004 0.000 0.312 130 V C -1.191 174.884 176.094 -0.031 0.000 1.135 130 V CA -1.124 61.176 62.300 0.001 0.000 1.022 130 V CB 1.701 33.535 31.823 0.018 0.000 1.056 130 V HN 0.899 nan 8.190 nan 0.000 0.436 131 L N 2.110 123.289 121.223 -0.074 0.000 2.307 131 L HA 0.710 5.052 4.340 0.004 0.000 0.282 131 L C -0.826 175.984 176.870 -0.099 0.000 1.051 131 L CA -0.157 54.610 54.840 -0.122 0.000 0.804 131 L CB 1.023 42.973 42.059 -0.183 0.000 1.197 131 L HN 0.731 nan 8.230 nan 0.000 0.431 132 L N 6.361 127.530 121.223 -0.089 0.000 2.362 132 L HA 0.522 4.864 4.340 0.004 0.000 0.275 132 L C -0.837 175.986 176.870 -0.078 0.000 0.998 132 L CA -0.561 54.244 54.840 -0.058 0.000 0.820 132 L CB 1.937 43.985 42.059 -0.020 0.000 1.270 132 L HN 0.544 nan 8.230 nan 0.000 0.415 133 I N 3.247 123.774 120.570 -0.071 0.000 2.328 133 I HA 0.137 4.309 4.170 0.004 0.000 0.287 133 I C 1.176 177.274 176.117 -0.031 0.000 1.012 133 I CA -0.422 60.839 61.300 -0.065 0.000 1.195 133 I CB 1.808 39.764 38.000 -0.073 0.000 1.350 133 I HN 0.412 nan 8.210 nan 0.000 0.464 134 V N 5.775 125.672 119.914 -0.029 0.000 2.392 134 V HA -0.288 3.834 4.120 0.004 0.000 0.249 134 V C 2.420 178.509 176.094 -0.008 0.000 1.059 134 V CA 2.252 64.543 62.300 -0.015 0.000 1.051 134 V CB -0.798 31.016 31.823 -0.015 0.000 0.658 134 V HN 0.909 nan 8.190 nan 0.000 0.455 135 K N 1.413 121.808 120.400 -0.009 0.000 2.442 135 K HA -0.063 4.259 4.320 0.004 0.000 0.198 135 K C 1.739 178.332 176.600 -0.011 0.000 1.042 135 K CA 1.810 58.093 56.287 -0.006 0.000 0.958 135 K CB -0.341 32.157 32.500 -0.003 0.000 0.766 135 K HN 0.697 nan 8.250 nan 0.000 0.474 136 I N -2.327 118.238 120.570 -0.008 0.000 4.070 136 I HA 0.244 4.416 4.170 0.004 0.000 0.328 136 I C -0.502 175.612 176.117 -0.006 0.000 1.298 136 I CA -0.668 60.623 61.300 -0.016 0.000 1.173 136 I CB 0.294 38.294 38.000 -0.000 0.000 1.051 136 I HN -0.097 nan 8.210 nan 0.000 0.409 137 L N 1.911 123.135 121.223 0.001 0.000 2.330 137 L HA 0.503 4.845 4.340 0.004 0.000 0.271 137 L C 0.675 177.550 176.870 0.008 0.000 1.013 137 L CA -0.443 54.400 54.840 0.006 0.000 0.816 137 L CB 1.713 43.777 42.059 0.007 0.000 1.287 137 L HN 0.257 nan 8.230 nan 0.000 0.435 138 T N -2.451 112.109 114.554 0.010 0.000 2.849 138 T HA 0.209 4.561 4.350 0.004 0.000 0.284 138 T C 0.956 175.662 174.700 0.009 0.000 1.004 138 T CA -0.361 61.746 62.100 0.011 0.000 1.021 138 T CB 0.769 69.644 68.868 0.012 0.000 1.013 138 T HN 0.681 nan 8.240 nan 0.000 0.527 139 E N 0.295 120.500 120.200 0.009 0.000 2.110 139 E HA -0.180 4.172 4.350 0.004 0.000 0.193 139 E C 2.296 178.902 176.600 0.009 0.000 0.988 139 E CA 0.963 57.369 56.400 0.009 0.000 0.804 139 E CB 0.013 29.718 29.700 0.008 0.000 0.745 139 E HN 0.613 nan 8.360 nan 0.000 0.458 140 R N 0.252 120.757 120.500 0.008 0.000 2.081 140 R HA -0.126 4.217 4.340 0.004 0.000 0.235 140 R C 2.352 178.658 176.300 0.009 0.000 1.131 140 R CA 1.605 57.710 56.100 0.008 0.000 0.960 140 R CB -0.188 30.115 30.300 0.005 0.000 0.856 140 R HN 0.271 nan 8.270 nan 0.000 0.436 141 E N 0.848 121.052 120.200 0.008 0.000 2.051 141 E HA -0.184 4.168 4.350 0.004 0.000 0.192 141 E C 2.111 178.719 176.600 0.015 0.000 0.991 141 E CA 0.869 57.274 56.400 0.008 0.000 0.799 141 E CB -0.112 29.592 29.700 0.007 0.000 0.748 141 E HN 0.259 nan 8.360 nan 0.000 0.449 142 L N 0.974 122.206 121.223 0.015 0.000 2.042 142 L HA -0.244 4.098 4.340 0.004 0.000 0.210 142 L C 2.604 179.490 176.870 0.026 0.000 1.076 142 L CA 1.503 56.354 54.840 0.019 0.000 0.749 142 L CB -0.183 41.884 42.059 0.012 0.000 0.893 142 L HN 0.201 nan 8.230 nan 0.000 0.432 143 E N -0.822 119.392 120.200 0.023 0.000 2.110 143 E HA -0.196 4.156 4.350 0.004 0.000 0.193 143 E C 2.102 178.724 176.600 0.037 0.000 0.988 143 E CA 1.470 57.886 56.400 0.026 0.000 0.804 143 E CB 0.151 29.862 29.700 0.019 0.000 0.745 143 E HN 0.408 nan 8.360 nan 0.000 0.458 144 S N 0.387 116.108 115.700 0.034 0.000 2.355 144 S HA -0.120 4.352 4.470 0.004 0.000 0.222 144 S C 1.746 176.396 174.600 0.083 0.000 1.031 144 S CA 0.676 58.902 58.200 0.044 0.000 0.993 144 S CB -0.191 63.017 63.200 0.014 0.000 0.859 144 S HN 0.188 nan 8.310 nan 0.000 0.453 145 L N 1.286 122.553 121.223 0.074 0.000 2.083 145 L HA 0.001 4.343 4.340 0.004 0.000 0.209 145 L C 2.178 179.133 176.870 0.141 0.000 1.083 145 L CA 1.222 56.133 54.840 0.118 0.000 0.752 145 L CB -1.305 40.800 42.059 0.076 0.000 0.899 145 L HN 0.289 nan 8.230 nan 0.000 0.433 146 L N -0.558 120.719 121.223 0.091 0.000 2.017 146 L HA -0.164 4.178 4.340 0.004 0.000 0.208 146 L C 2.461 179.380 176.870 0.081 0.000 1.073 146 L CA 1.776 56.662 54.840 0.077 0.000 0.745 146 L CB -0.782 41.308 42.059 0.051 0.000 0.894 146 L HN 0.227 nan 8.230 nan 0.000 0.432 147 E N -1.083 119.166 120.200 0.081 0.000 2.110 147 E HA -0.264 4.088 4.350 0.004 0.000 0.193 147 E C 2.156 178.805 176.600 0.082 0.000 0.988 147 E CA 1.478 57.917 56.400 0.066 0.000 0.804 147 E CB -0.601 29.134 29.700 0.058 0.000 0.745 147 E HN 0.637 nan 8.360 nan 0.000 0.458 148 Y N 1.225 121.529 120.300 0.006 0.000 2.145 148 Y HA -0.178 4.374 4.550 0.004 0.000 0.286 148 Y C 2.299 178.232 175.900 0.054 0.000 1.145 148 Y CA 1.514 59.618 58.100 0.006 0.000 1.148 148 Y CB -0.492 37.987 38.460 0.032 0.000 0.981 148 Y HN 0.018 nan 8.280 nan 0.000 0.507 149 A N 0.379 123.270 122.820 0.119 0.000 1.908 149 A HA -0.216 4.106 4.320 0.004 0.000 0.218 149 A C 2.285 179.889 177.584 0.033 0.000 1.181 149 A CA 1.861 53.957 52.037 0.099 0.000 0.627 149 A CB -0.630 18.440 19.000 0.118 0.000 0.818 149 A HN 0.518 nan 8.150 nan 0.000 0.445 150 R N 0.262 120.765 120.500 0.006 0.000 2.152 150 R HA -0.099 4.243 4.340 0.004 0.000 0.232 150 R C 2.384 178.634 176.300 -0.084 0.000 1.117 150 R CA 1.387 57.476 56.100 -0.018 0.000 0.981 150 R CB -0.337 29.959 30.300 -0.007 0.000 0.870 150 R HN 0.736 nan 8.270 nan 0.000 0.451 151 S N -0.603 114.982 115.700 -0.192 0.000 2.474 151 S HA -0.113 4.359 4.470 0.004 0.000 0.235 151 S C 1.174 175.531 174.600 -0.404 0.000 0.997 151 S CA 0.677 58.686 58.200 -0.318 0.000 0.949 151 S CB -0.103 62.827 63.200 -0.450 0.000 0.766 151 S HN 0.323 nan 8.310 nan 0.000 0.517 152 Y N 1.704 121.827 120.300 -0.296 0.000 2.468 152 Y HA 0.429 4.981 4.550 0.004 0.000 0.268 152 Y C 1.779 177.591 175.900 -0.146 0.000 1.177 152 Y CA -0.570 57.334 58.100 -0.326 0.000 1.265 152 Y CB 0.030 38.256 38.460 -0.389 0.000 1.103 152 Y HN 0.400 nan 8.280 nan 0.000 0.522 153 G N 0.522 109.334 108.800 0.021 0.000 2.143 153 G HA2 -0.308 3.654 3.960 0.004 0.000 0.248 153 G HA3 -0.308 3.654 3.960 0.004 0.000 0.248 153 G C 0.078 175.006 174.900 0.046 0.000 0.991 153 G CA 0.092 45.209 45.100 0.027 0.000 0.689 153 G HN 0.263 nan 8.290 nan 0.000 0.522 154 M N -0.200 119.438 119.600 0.064 0.000 2.363 154 M HA 0.574 5.057 4.480 0.004 0.000 0.343 154 M C 0.008 176.342 176.300 0.058 0.000 1.165 154 M CA -0.695 54.644 55.300 0.065 0.000 1.046 154 M CB 1.703 34.354 32.600 0.085 0.000 1.648 154 M HN 0.079 nan 8.290 nan 0.000 0.452 155 E N 4.983 125.221 120.200 0.063 0.000 2.101 155 E HA 0.383 4.735 4.350 0.004 0.000 0.260 155 E C -2.520 174.200 176.600 0.201 0.000 0.897 155 E CA -2.065 54.389 56.400 0.090 0.000 0.744 155 E CB 0.936 30.650 29.700 0.023 0.000 1.140 155 E HN 0.172 nan 8.360 nan 0.000 0.419 156 P HA 0.047 nan 4.420 nan 0.000 0.272 156 P C -0.628 176.750 177.300 0.129 0.000 1.223 156 P CA -0.627 62.555 63.100 0.137 0.000 0.784 156 P CB 0.835 32.578 31.700 0.071 0.000 0.923 157 L N 3.375 124.554 121.223 -0.074 0.000 2.278 157 L HA 0.336 4.678 4.340 0.004 0.000 0.287 157 L C -0.249 176.479 176.870 -0.236 0.000 1.072 157 L CA -0.239 54.339 54.840 -0.437 0.000 0.819 157 L CB -0.484 41.179 42.059 -0.661 0.000 1.176 157 L HN 0.220 nan 8.230 nan 0.000 0.435 158 I N 5.106 125.565 120.570 -0.185 0.000 2.312 158 I HA 0.265 4.438 4.170 0.004 0.000 0.290 158 I C 0.135 176.174 176.117 -0.129 0.000 1.008 158 I CA -0.393 60.840 61.300 -0.110 0.000 1.226 158 I CB 1.229 39.201 38.000 -0.047 0.000 1.371 158 I HN 0.639 nan 8.210 nan 0.000 0.468 159 E N 8.238 128.366 120.200 -0.120 0.000 2.200 159 E HA 0.471 4.823 4.350 0.004 0.000 0.283 159 E C -0.905 175.654 176.600 -0.068 0.000 1.015 159 E CA -0.605 55.729 56.400 -0.109 0.000 0.819 159 E CB 1.148 30.776 29.700 -0.120 0.000 1.081 159 E HN 0.600 nan 8.360 nan 0.000 0.397 160 I N 1.502 122.037 120.570 -0.058 0.000 2.693 160 I HA 0.460 4.632 4.170 0.004 0.000 0.303 160 I C -0.050 176.053 176.117 -0.024 0.000 1.025 160 I CA -0.805 60.474 61.300 -0.034 0.000 1.086 160 I CB 2.011 39.994 38.000 -0.028 0.000 1.268 160 I HN 0.537 nan 8.210 nan 0.000 0.440 161 N N 1.267 119.961 118.700 -0.011 0.000 2.129 161 N HA 0.084 4.826 4.740 0.004 0.000 0.222 161 N C -0.949 174.564 175.510 0.004 0.000 1.303 161 N CA 0.098 53.148 53.050 0.000 0.000 0.897 161 N CB 0.901 39.394 38.487 0.010 0.000 1.093 161 N HN 0.946 nan 8.380 nan 0.000 0.501 162 D N -1.282 119.119 120.400 0.002 0.000 2.677 162 D HA 0.157 4.800 4.640 0.004 0.000 0.298 162 D C 0.386 176.687 176.300 0.002 0.000 1.250 162 D CA -0.466 53.537 54.000 0.005 0.000 0.888 162 D CB 0.548 41.354 40.800 0.009 0.000 1.397 162 D HN -0.196 nan 8.370 nan 0.000 0.461 163 E N -0.786 119.416 120.200 0.004 0.000 2.110 163 E HA -0.179 4.173 4.350 0.004 0.000 0.193 163 E C 1.140 177.742 176.600 0.003 0.000 0.988 163 E CA 1.045 57.447 56.400 0.003 0.000 0.804 163 E CB -0.105 29.597 29.700 0.004 0.000 0.745 163 E HN 0.429 nan 8.360 nan 0.000 0.458 164 N N 0.993 119.695 118.700 0.004 0.000 2.188 164 N HA -0.156 4.587 4.740 0.004 0.000 0.184 164 N C 1.275 176.786 175.510 0.003 0.000 1.018 164 N CA 1.356 54.409 53.050 0.004 0.000 0.858 164 N CB 0.035 38.526 38.487 0.007 0.000 0.989 164 N HN 0.028 nan 8.380 nan 0.000 0.426 165 D N -0.089 120.312 120.400 0.001 0.000 2.117 165 D HA -0.142 4.500 4.640 0.004 0.000 0.197 165 D C 1.860 178.158 176.300 -0.005 0.000 0.987 165 D CA 0.600 54.598 54.000 -0.003 0.000 0.829 165 D CB -0.412 40.384 40.800 -0.007 0.000 0.961 165 D HN 0.247 nan 8.370 nan 0.000 0.460 166 L N 1.068 122.288 121.223 -0.004 0.000 2.083 166 L HA -0.133 4.209 4.340 0.004 0.000 0.209 166 L C 1.420 178.289 176.870 -0.001 0.000 1.083 166 L CA 1.767 56.604 54.840 -0.005 0.000 0.752 166 L CB -0.465 41.592 42.059 -0.004 0.000 0.899 166 L HN -0.143 nan 8.230 nan 0.000 0.433 167 D N -0.268 120.132 120.400 0.001 0.000 2.097 167 D HA -0.197 4.445 4.640 0.004 0.000 0.195 167 D C 2.316 178.618 176.300 0.003 0.000 0.989 167 D CA 1.952 55.953 54.000 0.002 0.000 0.827 167 D CB -0.118 40.684 40.800 0.003 0.000 0.966 167 D HN 0.427 nan 8.370 nan 0.000 0.456 168 I N 1.289 121.860 120.570 0.002 0.000 2.179 168 I HA -0.263 3.909 4.170 0.004 0.000 0.242 168 I C 2.566 178.685 176.117 0.003 0.000 1.088 168 I CA 1.110 62.411 61.300 0.003 0.000 1.357 168 I CB -0.292 37.709 38.000 0.003 0.000 1.051 168 I HN -0.085 nan 8.210 nan 0.000 0.409 169 A N 0.697 123.517 122.820 0.000 0.000 1.908 169 A HA -0.205 4.117 4.320 0.004 0.000 0.218 169 A C 2.173 179.761 177.584 0.005 0.000 1.181 169 A CA 1.652 53.690 52.037 0.001 0.000 0.627 169 A CB -0.707 18.289 19.000 -0.006 0.000 0.818 169 A HN 0.306 nan 8.150 nan 0.000 0.445 170 L N -0.613 120.613 121.223 0.005 0.000 2.072 170 L HA -0.032 4.311 4.340 0.004 0.000 0.205 170 L C 2.498 179.373 176.870 0.007 0.000 1.079 170 L CA 1.976 56.820 54.840 0.007 0.000 0.752 170 L CB -1.064 40.998 42.059 0.005 0.000 0.906 170 L HN 0.505 nan 8.230 nan 0.000 0.436 171 R N 0.425 120.929 120.500 0.006 0.000 2.091 171 R HA -0.154 4.189 4.340 0.004 0.000 0.238 171 R C 2.101 178.406 176.300 0.008 0.000 1.136 171 R CA 1.814 57.918 56.100 0.006 0.000 0.959 171 R CB -0.316 29.987 30.300 0.005 0.000 0.856 171 R HN 0.520 nan 8.270 nan 0.000 0.437 172 I N -2.589 117.986 120.570 0.009 0.000 3.564 172 I HA 0.286 4.458 4.170 0.004 0.000 0.294 172 I C 0.650 176.776 176.117 0.014 0.000 1.289 172 I CA 0.685 61.992 61.300 0.012 0.000 1.325 172 I CB 0.154 38.162 38.000 0.014 0.000 1.039 172 I HN 0.290 nan 8.210 nan 0.000 0.474 173 G N 1.690 110.498 108.800 0.014 0.000 2.212 173 G HA2 -0.174 3.788 3.960 0.004 0.000 0.255 173 G HA3 -0.174 3.788 3.960 0.004 0.000 0.255 173 G C 0.316 175.230 174.900 0.023 0.000 1.062 173 G CA -0.030 45.080 45.100 0.016 0.000 0.815 173 G HN 0.968 nan 8.290 nan 0.000 0.497 174 A N -0.533 122.302 122.820 0.025 0.000 2.477 174 A HA 0.661 4.983 4.320 0.004 0.000 0.246 174 A C 1.277 178.891 177.584 0.050 0.000 1.078 174 A CA 0.737 52.797 52.037 0.038 0.000 0.770 174 A CB 0.242 19.258 19.000 0.027 0.000 1.011 174 A HN 0.597 nan 8.150 nan 0.000 0.494 175 R N 0.639 121.187 120.500 0.079 0.000 2.373 175 R HA 0.178 4.520 4.340 0.004 0.000 0.221 175 R C -0.962 175.436 176.300 0.164 0.000 0.893 175 R CA 0.142 56.290 56.100 0.081 0.000 1.049 175 R CB 0.665 30.991 30.300 0.044 0.000 1.119 175 R HN 0.586 nan 8.270 nan 0.000 0.535 176 F N 1.804 121.737 119.950 -0.028 0.000 2.716 176 F HA 0.500 5.028 4.527 0.003 0.000 0.354 176 F C -1.082 174.694 175.800 -0.040 0.000 1.168 176 F CA -1.929 56.048 58.000 -0.038 0.000 1.045 176 F CB 0.681 39.659 39.000 -0.037 0.000 1.311 176 F HN -0.219 nan 8.300 nan 0.000 0.477 177 I N 3.830 124.394 120.570 -0.010 0.000 2.474 177 I HA 0.564 4.736 4.170 0.004 0.000 0.294 177 I C 0.362 176.356 176.117 -0.204 0.000 1.005 177 I CA -1.014 60.213 61.300 -0.122 0.000 1.113 177 I CB 2.180 40.153 38.000 -0.044 0.000 1.289 177 I HN 0.664 nan 8.210 nan 0.000 0.436 178 G N 6.112 114.779 108.800 -0.222 0.000 2.368 178 G HA2 0.673 4.635 3.960 0.004 0.000 0.320 178 G HA3 0.673 4.635 3.960 0.004 0.000 0.320 178 G C -0.938 173.889 174.900 -0.123 0.000 1.158 178 G CA -0.335 44.642 45.100 -0.205 0.000 0.912 178 G HN 0.379 nan 8.290 nan 0.000 0.456 179 I N 2.306 122.819 120.570 -0.095 0.000 2.306 179 I HA 0.197 4.370 4.170 0.004 0.000 0.288 179 I C -0.044 176.048 176.117 -0.043 0.000 1.036 179 I CA -0.861 60.405 61.300 -0.057 0.000 1.221 179 I CB 1.365 39.340 38.000 -0.041 0.000 1.385 179 I HN 0.297 nan 8.210 nan 0.000 0.472 180 N N 3.467 122.147 118.700 -0.034 0.000 2.414 180 N HA 0.103 4.846 4.740 0.004 0.000 0.256 180 N C 1.066 176.579 175.510 0.005 0.000 1.029 180 N CA -0.028 53.013 53.050 -0.015 0.000 0.948 180 N CB 1.169 39.648 38.487 -0.014 0.000 1.102 180 N HN 0.592 nan 8.380 nan 0.000 0.496 181 S N 2.827 118.534 115.700 0.013 0.000 2.515 181 S HA -0.007 4.465 4.470 0.004 0.000 0.231 181 S C 0.902 175.519 174.600 0.030 0.000 0.987 181 S CA 0.275 58.487 58.200 0.020 0.000 0.936 181 S CB 0.226 63.439 63.200 0.021 0.000 0.766 181 S HN 0.575 nan 8.310 nan 0.000 0.528 182 R N 1.721 122.244 120.500 0.039 0.000 2.294 182 R HA 0.219 4.561 4.340 0.004 0.000 0.319 182 R C -1.431 174.912 176.300 0.072 0.000 0.984 182 R CA -0.527 55.607 56.100 0.057 0.000 0.861 182 R CB 0.650 30.993 30.300 0.072 0.000 1.104 182 R HN 0.092 nan 8.270 nan 0.000 0.451 183 D N 5.030 125.474 120.400 0.074 0.000 2.338 183 D HA 0.004 4.647 4.640 0.004 0.000 0.255 183 D C 1.275 177.659 176.300 0.141 0.000 1.237 183 D CA 0.055 54.106 54.000 0.084 0.000 0.883 183 D CB 0.948 41.789 40.800 0.068 0.000 1.087 183 D HN 0.601 nan 8.370 nan 0.000 0.485 184 L N 3.154 124.476 121.223 0.165 0.000 2.127 184 L HA -0.145 4.197 4.340 0.004 0.000 0.211 184 L C 2.233 179.314 176.870 0.352 0.000 1.089 184 L CA 1.040 56.054 54.840 0.291 0.000 0.757 184 L CB -0.132 42.067 42.059 0.232 0.000 0.899 184 L HN 0.560 nan 8.230 nan 0.000 0.434 185 E N -0.284 120.025 120.200 0.182 0.000 2.076 185 E HA -0.182 4.170 4.350 0.004 0.000 0.190 185 E C 1.889 178.619 176.600 0.217 0.000 0.979 185 E CA 1.701 58.196 56.400 0.158 0.000 0.807 185 E CB 0.209 29.936 29.700 0.046 0.000 0.761 185 E HN 0.502 nan 8.360 nan 0.000 0.454 186 T N -2.208 112.436 114.554 0.150 0.000 3.040 186 T HA 0.180 4.533 4.350 0.004 0.000 0.250 186 T C 1.263 176.013 174.700 0.083 0.000 1.058 186 T CA 0.106 62.269 62.100 0.104 0.000 0.988 186 T CB 0.124 69.031 68.868 0.066 0.000 0.993 186 T HN 0.297 nan 8.240 nan 0.000 0.519 187 L N -0.151 121.139 121.223 0.112 0.000 4.696 187 L HA -0.173 4.170 4.340 0.004 0.000 0.425 187 L C -0.144 176.752 176.870 0.043 0.000 1.115 187 L CA 0.603 55.483 54.840 0.067 0.000 0.996 187 L CB -1.891 40.159 42.059 -0.016 0.000 2.077 187 L HN 0.506 nan 8.230 nan 0.000 0.792 188 E N 0.858 121.087 120.200 0.048 0.000 2.313 188 E HA 0.470 4.823 4.350 0.004 0.000 0.276 188 E C 0.156 176.779 176.600 0.037 0.000 1.031 188 E CA -0.435 55.986 56.400 0.034 0.000 0.857 188 E CB 1.585 31.305 29.700 0.032 0.000 1.040 188 E HN 0.213 nan 8.360 nan 0.000 0.408 189 I N 2.822 123.410 120.570 0.029 0.000 2.488 189 I HA 0.168 4.340 4.170 0.004 0.000 0.299 189 I C 0.123 176.254 176.117 0.023 0.000 0.984 189 I CA -0.468 60.849 61.300 0.028 0.000 1.250 189 I CB 1.079 39.094 38.000 0.025 0.000 1.389 189 I HN 0.392 nan 8.210 nan 0.000 0.488 190 N N 5.349 124.063 118.700 0.022 0.000 2.653 190 N HA 0.138 4.881 4.740 0.004 0.000 0.261 190 N C 0.308 175.829 175.510 0.018 0.000 1.216 190 N CA -0.370 52.691 53.050 0.019 0.000 0.784 190 N CB 0.954 39.452 38.487 0.019 0.000 1.327 190 N HN 0.400 nan 8.380 nan 0.000 0.539 191 K N 0.884 121.294 120.400 0.017 0.000 2.097 191 K HA -0.143 4.179 4.320 0.004 0.000 0.206 191 K C 1.140 177.749 176.600 0.016 0.000 1.049 191 K CA 1.081 57.378 56.287 0.017 0.000 0.933 191 K CB 0.215 32.724 32.500 0.015 0.000 0.717 191 K HN 0.499 nan 8.250 nan 0.000 0.442 192 E N 1.737 121.946 120.200 0.014 0.000 2.047 192 E HA -0.151 4.201 4.350 0.004 0.000 0.191 192 E C 1.723 178.330 176.600 0.013 0.000 0.987 192 E CA 1.236 57.644 56.400 0.013 0.000 0.799 192 E CB -0.382 29.325 29.700 0.012 0.000 0.752 192 E HN 0.302 nan 8.360 nan 0.000 0.449 193 N N -0.053 118.655 118.700 0.013 0.000 2.166 193 N HA -0.244 4.498 4.740 0.004 0.000 0.186 193 N C 1.929 177.445 175.510 0.010 0.000 1.019 193 N CA 1.398 54.455 53.050 0.011 0.000 0.856 193 N CB -0.131 38.363 38.487 0.013 0.000 0.993 193 N HN 0.335 nan 8.380 nan 0.000 0.426 194 Q N 0.727 120.534 119.800 0.011 0.000 2.061 194 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 194 Q C 2.090 178.096 176.000 0.010 0.000 0.984 194 Q CA 1.293 57.102 55.803 0.009 0.000 0.846 194 Q CB 0.028 28.773 28.738 0.013 0.000 0.902 194 Q HN 0.383 nan 8.270 nan 0.000 0.421 195 R N 0.260 120.768 120.500 0.014 0.000 2.096 195 R HA -0.117 4.225 4.340 0.004 0.000 0.235 195 R C 2.521 178.828 176.300 0.012 0.000 1.127 195 R CA 1.424 57.534 56.100 0.016 0.000 0.968 195 R CB -0.233 30.078 30.300 0.018 0.000 0.861 195 R HN 0.170 nan 8.270 nan 0.000 0.440 196 K N 1.292 121.698 120.400 0.010 0.000 2.026 196 K HA -0.144 4.179 4.320 0.004 0.000 0.208 196 K C 2.035 178.638 176.600 0.006 0.000 1.048 196 K CA 1.347 57.639 56.287 0.008 0.000 0.929 196 K CB -0.110 32.395 32.500 0.008 0.000 0.713 196 K HN 0.164 nan 8.250 nan 0.000 0.439 197 L N 0.841 122.066 121.223 0.004 0.000 2.046 197 L HA -0.184 4.159 4.340 0.004 0.000 0.208 197 L C 2.551 179.420 176.870 -0.002 0.000 1.077 197 L CA 1.046 55.886 54.840 0.000 0.000 0.747 197 L CB -0.380 41.678 42.059 -0.003 0.000 0.896 197 L HN 0.188 nan 8.230 nan 0.000 0.432 198 I N -0.554 120.016 120.570 -0.001 0.000 2.264 198 I HA -0.297 3.875 4.170 0.004 0.000 0.248 198 I C 2.414 178.531 176.117 0.001 0.000 1.111 198 I CA 1.280 62.578 61.300 -0.003 0.000 1.382 198 I CB -0.216 37.784 38.000 0.001 0.000 1.060 198 I HN 0.185 nan 8.210 nan 0.000 0.418 199 S N 0.085 115.788 115.700 0.005 0.000 2.481 199 S HA -0.012 4.461 4.470 0.004 0.000 0.231 199 S C 1.787 176.390 174.600 0.005 0.000 0.996 199 S CA 0.975 59.179 58.200 0.007 0.000 0.942 199 S CB -0.094 63.111 63.200 0.009 0.000 0.768 199 S HN 0.405 nan 8.310 nan 0.000 0.520 200 M N 0.474 120.076 119.600 0.003 0.000 2.509 200 M HA 0.250 4.733 4.480 0.004 0.000 0.250 200 M C -0.047 176.254 176.300 0.002 0.000 1.132 200 M CA 0.371 55.673 55.300 0.003 0.000 1.080 200 M CB 0.021 32.623 32.600 0.003 0.000 1.408 200 M HN 0.137 nan 8.290 nan 0.000 0.484 201 I N 1.856 122.427 120.570 0.001 0.000 2.529 201 I HA 0.120 4.292 4.170 0.004 0.000 0.284 201 I C -1.928 174.191 176.117 0.004 0.000 1.082 201 I CA -1.942 59.358 61.300 0.001 0.000 1.406 201 I CB 0.209 38.207 38.000 -0.002 0.000 1.405 201 I HN -0.171 nan 8.210 nan 0.000 0.548 202 P HA -0.022 nan 4.420 nan 0.000 0.264 202 P C 0.648 177.952 177.300 0.006 0.000 1.183 202 P CA -0.011 63.093 63.100 0.006 0.000 0.763 202 P CB 0.551 32.255 31.700 0.007 0.000 0.807 203 S N 1.738 117.441 115.700 0.006 0.000 2.469 203 S HA -0.210 4.262 4.470 0.004 0.000 0.238 203 S C 1.166 175.769 174.600 0.005 0.000 0.998 203 S CA 1.301 59.504 58.200 0.006 0.000 0.957 203 S CB -1.173 62.031 63.200 0.006 0.000 0.764 203 S HN 0.714 nan 8.310 nan 0.000 0.514 204 N N 0.330 119.033 118.700 0.005 0.000 2.398 204 N HA 0.115 4.857 4.740 0.004 0.000 0.188 204 N C -0.350 175.165 175.510 0.007 0.000 1.122 204 N CA -0.214 52.838 53.050 0.003 0.000 0.866 204 N CB 0.157 38.645 38.487 0.002 0.000 0.970 204 N HN 0.188 nan 8.380 nan 0.000 0.462 205 V N 1.790 121.713 119.914 0.015 0.000 2.439 205 V HA 0.181 4.303 4.120 0.004 0.000 0.282 205 V C 0.261 176.381 176.094 0.043 0.000 1.039 205 V CA -0.859 61.461 62.300 0.033 0.000 0.913 205 V CB 1.765 33.607 31.823 0.032 0.000 0.983 205 V HN 0.001 nan 8.190 nan 0.000 0.460 206 V N 6.156 126.118 119.914 0.080 0.000 2.470 206 V HA 0.187 4.310 4.120 0.004 0.000 0.276 206 V C 0.368 176.556 176.094 0.157 0.000 1.040 206 V CA -0.284 62.080 62.300 0.106 0.000 1.008 206 V CB 0.514 32.385 31.823 0.080 0.000 0.990 206 V HN 0.793 nan 8.190 nan 0.000 0.477 207 K N 4.090 124.519 120.400 0.048 0.000 2.185 207 K HA 0.679 5.001 4.320 0.004 0.000 0.269 207 K C -1.097 175.444 176.600 -0.098 0.000 0.987 207 K CA -0.574 55.698 56.287 -0.024 0.000 0.865 207 K CB 2.109 34.579 32.500 -0.050 0.000 1.090 207 K HN 0.433 nan 8.250 nan 0.000 0.450 208 V N 2.462 122.291 119.914 -0.141 0.000 2.444 208 V HA 0.383 4.506 4.120 0.004 0.000 0.294 208 V C -0.313 175.669 176.094 -0.186 0.000 1.022 208 V CA -1.010 61.166 62.300 -0.205 0.000 0.850 208 V CB 1.501 33.196 31.823 -0.214 0.000 0.992 208 V HN 0.916 nan 8.190 nan 0.000 0.426 209 A N 4.768 127.461 122.820 -0.212 0.000 2.366 209 A HA 0.684 5.006 4.320 0.004 0.000 0.272 209 A C 0.007 177.574 177.584 -0.028 0.000 1.135 209 A CA -0.250 51.740 52.037 -0.078 0.000 0.804 209 A CB 0.273 19.288 19.000 0.026 0.000 1.064 209 A HN 0.857 nan 8.150 nan 0.000 0.499 210 E N 1.300 121.488 120.200 -0.021 0.000 2.266 210 E HA 0.631 4.983 4.350 0.004 0.000 0.268 210 E C -0.974 175.633 176.600 0.011 0.000 0.879 210 E CA -0.675 55.719 56.400 -0.011 0.000 0.762 210 E CB 1.814 31.489 29.700 -0.042 0.000 1.199 210 E HN 0.784 nan 8.360 nan 0.000 0.422 211 S N 0.335 116.048 115.700 0.022 0.000 3.099 211 S HA -0.025 4.447 4.470 0.004 0.000 0.855 211 S C 0.719 175.336 174.600 0.029 0.000 1.015 211 S CA 0.214 58.433 58.200 0.031 0.000 1.280 211 S CB -0.542 62.680 63.200 0.036 0.000 0.907 211 S HN 1.287 nan 8.310 nan 0.000 0.246 212 G N 0.932 109.751 108.800 0.032 0.000 2.187 212 G HA2 -0.290 3.673 3.960 0.004 0.000 0.261 212 G HA3 -0.290 3.673 3.960 0.004 0.000 0.261 212 G C 0.022 174.928 174.900 0.010 0.000 1.000 212 G CA 0.623 45.738 45.100 0.025 0.000 0.718 212 G HN 0.999 nan 8.290 nan 0.000 0.519 213 I N 1.323 121.888 120.570 -0.009 0.000 2.352 213 I HA 0.382 4.555 4.170 0.004 0.000 0.290 213 I C 1.290 177.370 176.117 -0.061 0.000 1.036 213 I CA 0.422 61.678 61.300 -0.074 0.000 1.336 213 I CB 1.507 39.418 38.000 -0.148 0.000 1.407 213 I HN 0.233 nan 8.210 nan 0.000 0.497 214 S N 3.134 118.823 115.700 -0.017 0.000 2.744 214 S HA 0.294 4.766 4.470 0.004 0.000 0.265 214 S C 0.220 174.976 174.600 0.260 0.000 1.065 214 S CA -0.524 57.768 58.200 0.153 0.000 1.191 214 S CB 0.498 63.776 63.200 0.130 0.000 1.150 214 S HN 0.504 nan 8.310 nan 0.000 0.646 215 E N 1.463 121.717 120.200 0.090 0.000 2.238 215 E HA 0.389 4.742 4.350 0.004 0.000 0.267 215 E C 0.178 176.807 176.600 0.049 0.000 0.887 215 E CA -0.645 55.846 56.400 0.153 0.000 0.769 215 E CB 1.899 31.637 29.700 0.064 0.000 1.187 215 E HN 0.163 nan 8.360 nan 0.000 0.416 216 R N 2.203 122.813 120.500 0.183 0.000 2.127 216 R HA -0.192 4.151 4.340 0.004 0.000 0.238 216 R C 1.314 177.587 176.300 -0.046 0.000 1.134 216 R CA 2.300 58.449 56.100 0.082 0.000 0.975 216 R CB -0.042 30.343 30.300 0.141 0.000 0.865 216 R HN 0.532 nan 8.270 nan 0.000 0.447 217 N N -0.034 118.654 118.700 -0.019 0.000 2.244 217 N HA -0.172 4.570 4.740 0.004 0.000 0.183 217 N C 1.505 176.976 175.510 -0.065 0.000 1.016 217 N CA 1.078 54.108 53.050 -0.034 0.000 0.866 217 N CB -0.262 38.219 38.487 -0.010 0.000 0.980 217 N HN 0.237 nan 8.380 nan 0.000 0.430 218 E N 0.505 120.653 120.200 -0.087 0.000 2.110 218 E HA -0.087 4.265 4.350 0.004 0.000 0.193 218 E C 1.881 178.381 176.600 -0.167 0.000 0.988 218 E CA 0.855 57.197 56.400 -0.097 0.000 0.804 218 E CB -0.098 29.544 29.700 -0.098 0.000 0.745 218 E HN 0.522 nan 8.360 nan 0.000 0.458 219 I N 0.836 121.211 120.570 -0.325 0.000 2.179 219 I HA -0.256 3.916 4.170 0.004 0.000 0.242 219 I C 2.344 178.247 176.117 -0.357 0.000 1.088 219 I CA 1.046 61.970 61.300 -0.627 0.000 1.357 219 I CB -0.194 37.319 38.000 -0.813 0.000 1.051 219 I HN -0.009 nan 8.210 nan 0.000 0.409 220 E N 1.012 121.097 120.200 -0.192 0.000 2.085 220 E HA -0.226 4.126 4.350 0.004 0.000 0.194 220 E C 2.032 178.621 176.600 -0.017 0.000 0.994 220 E CA 1.342 57.697 56.400 -0.075 0.000 0.801 220 E CB -0.144 29.529 29.700 -0.045 0.000 0.743 220 E HN 0.441 nan 8.360 nan 0.000 0.453 221 E N -0.417 119.772 120.200 -0.019 0.000 2.031 221 E HA -0.186 4.166 4.350 0.004 0.000 0.193 221 E C 1.895 178.528 176.600 0.054 0.000 0.994 221 E CA 0.810 57.218 56.400 0.014 0.000 0.800 221 E CB -0.132 29.572 29.700 0.006 0.000 0.752 221 E HN 0.095 nan 8.360 nan 0.000 0.447 222 L N 0.906 122.181 121.223 0.086 0.000 2.079 222 L HA -0.184 4.158 4.340 0.004 0.000 0.210 222 L C 2.382 179.391 176.870 0.232 0.000 1.081 222 L CA 1.539 56.491 54.840 0.187 0.000 0.752 222 L CB -0.765 41.507 42.059 0.355 0.000 0.896 222 L HN -0.004 nan 8.230 nan 0.000 0.433 223 R N 0.801 121.469 120.500 0.280 0.000 2.096 223 R HA -0.190 4.152 4.340 0.004 0.000 0.235 223 R C 2.212 178.591 176.300 0.131 0.000 1.127 223 R CA 1.730 57.992 56.100 0.270 0.000 0.968 223 R CB -0.319 30.128 30.300 0.246 0.000 0.861 223 R HN 0.555 nan 8.270 nan 0.000 0.440 224 K N -0.709 119.745 120.400 0.091 0.000 2.365 224 K HA -0.062 4.260 4.320 0.004 0.000 0.199 224 K C 0.949 177.579 176.600 0.050 0.000 1.045 224 K CA 0.895 57.218 56.287 0.059 0.000 0.962 224 K CB 0.030 32.555 32.500 0.041 0.000 0.759 224 K HN 0.108 nan 8.250 nan 0.000 0.469 225 L N 0.630 121.888 121.223 0.058 0.000 2.599 225 L HA 0.224 4.567 4.340 0.004 0.000 0.230 225 L C 1.323 178.213 176.870 0.034 0.000 1.141 225 L CA 1.506 56.371 54.840 0.042 0.000 0.877 225 L CB 0.126 42.211 42.059 0.044 0.000 1.009 225 L HN 0.644 nan 8.230 nan 0.000 0.447 226 G N -1.623 107.201 108.800 0.041 0.000 2.179 226 G HA2 -0.222 3.740 3.960 0.004 0.000 0.220 226 G HA3 -0.222 3.740 3.960 0.004 0.000 0.220 226 G C 0.323 175.222 174.900 -0.001 0.000 0.990 226 G CA 0.018 45.132 45.100 0.023 0.000 0.646 226 G HN 0.054 nan 8.290 nan 0.000 0.517 227 V N 1.173 121.081 119.914 -0.011 0.000 2.599 227 V HA 0.146 4.269 4.120 0.004 0.000 0.300 227 V C 1.522 177.499 176.094 -0.194 0.000 1.034 227 V CA 1.258 63.480 62.300 -0.131 0.000 1.115 227 V CB 1.076 32.786 31.823 -0.189 0.000 0.934 227 V HN 0.448 nan 8.190 nan 0.000 0.485 228 N N 2.455 121.024 118.700 -0.218 0.000 2.368 228 N HA 0.319 5.061 4.740 0.004 0.000 0.176 228 N C 0.248 175.597 175.510 -0.268 0.000 1.021 228 N CA 0.881 53.838 53.050 -0.155 0.000 0.888 228 N CB 0.174 38.624 38.487 -0.061 0.000 0.995 228 N HN 0.809 nan 8.380 nan 0.000 0.437 229 A N -0.306 122.207 122.820 -0.511 0.000 2.594 229 A HA 0.728 5.050 4.320 0.004 0.000 0.291 229 A C -1.840 175.207 177.584 -0.894 0.000 1.105 229 A CA -0.650 51.082 52.037 -0.508 0.000 0.694 229 A CB 0.894 19.812 19.000 -0.136 0.000 1.291 229 A HN 0.041 nan 8.150 nan 0.000 0.410 230 F N 0.040 119.987 119.950 -0.006 0.000 2.518 230 F HA 0.572 5.101 4.527 0.003 0.000 0.323 230 F C -0.278 175.503 175.800 -0.032 0.000 1.129 230 F CA -0.433 57.545 58.000 -0.038 0.000 0.920 230 F CB 2.077 41.031 39.000 -0.076 0.000 1.160 230 F HN 0.476 nan 8.300 nan 0.000 0.440 231 L N 5.265 126.538 121.223 0.084 0.000 2.262 231 L HA 0.637 4.980 4.340 0.004 0.000 0.288 231 L C -1.102 175.810 176.870 0.070 0.000 1.035 231 L CA -0.283 54.589 54.840 0.054 0.000 0.820 231 L CB 0.434 42.489 42.059 -0.007 0.000 1.204 231 L HN 0.587 nan 8.230 nan 0.000 0.424 232 I N 4.469 125.095 120.570 0.094 0.000 2.436 232 I HA 0.438 4.611 4.170 0.004 0.000 0.289 232 I C 0.554 176.759 176.117 0.146 0.000 1.010 232 I CA -0.270 61.091 61.300 0.101 0.000 1.098 232 I CB 1.944 40.002 38.000 0.097 0.000 1.266 232 I HN 0.681 nan 8.210 nan 0.000 0.434 233 G N 2.288 111.164 108.800 0.126 0.000 2.535 233 G HA2 -0.012 3.951 3.960 0.004 0.000 0.200 233 G HA3 -0.012 3.951 3.960 0.004 0.000 0.200 233 G C 1.125 176.095 174.900 0.117 0.000 1.388 233 G CA 0.335 45.511 45.100 0.127 0.000 0.720 233 G HN 0.482 nan 8.290 nan 0.000 0.598 234 S N 1.548 117.299 115.700 0.086 0.000 2.372 234 S HA -0.232 4.240 4.470 0.004 0.000 0.227 234 S C 2.758 177.414 174.600 0.093 0.000 1.044 234 S CA 2.422 60.662 58.200 0.067 0.000 1.050 234 S CB -0.467 62.765 63.200 0.054 0.000 0.901 234 S HN 0.643 nan 8.310 nan 0.000 0.447 235 S N 1.592 117.373 115.700 0.135 0.000 2.383 235 S HA 0.042 4.515 4.470 0.004 0.000 0.227 235 S C 1.809 176.522 174.600 0.188 0.000 1.026 235 S CA 0.855 59.156 58.200 0.169 0.000 0.981 235 S CB -0.624 62.725 63.200 0.250 0.000 0.818 235 S HN 0.443 nan 8.310 nan 0.000 0.472 236 L N 0.010 121.380 121.223 0.246 0.000 2.156 236 L HA 0.064 4.406 4.340 0.004 0.000 0.208 236 L C 2.826 179.882 176.870 0.311 0.000 1.095 236 L CA 0.754 55.769 54.840 0.292 0.000 0.770 236 L CB -0.471 41.812 42.059 0.372 0.000 0.914 236 L HN 0.310 nan 8.230 nan 0.000 0.439 237 M N -0.442 119.265 119.600 0.178 0.000 2.175 237 M HA -0.138 4.344 4.480 0.004 0.000 0.264 237 M C 2.319 178.643 176.300 0.039 0.000 1.063 237 M CA 1.645 56.956 55.300 0.018 0.000 1.119 237 M CB -0.912 31.614 32.600 -0.124 0.000 1.377 237 M HN 0.196 nan 8.290 nan 0.000 0.415 238 R N -0.224 120.309 120.500 0.054 0.000 2.119 238 R HA -0.020 4.323 4.340 0.004 0.000 0.222 238 R C 0.536 176.868 176.300 0.053 0.000 1.088 238 R CA 0.733 56.856 56.100 0.038 0.000 0.984 238 R CB -0.022 30.298 30.300 0.033 0.000 0.884 238 R HN 0.212 nan 8.270 nan 0.000 0.447 239 N N -0.433 118.315 118.700 0.080 0.000 2.685 239 N HA 0.159 4.901 4.740 0.004 0.000 0.252 239 N C -2.469 173.100 175.510 0.100 0.000 1.261 239 N CA -1.906 51.180 53.050 0.061 0.000 0.768 239 N CB 1.546 40.041 38.487 0.013 0.000 1.304 239 N HN -0.262 nan 8.380 nan 0.000 0.536 240 P HA -0.112 nan 4.420 nan 0.000 0.217 240 P C 0.901 178.363 177.300 0.270 0.000 1.148 240 P CA 1.047 64.324 63.100 0.295 0.000 0.828 240 P CB 0.494 32.387 31.700 0.323 0.000 0.783 241 E N -0.146 120.126 120.200 0.120 0.000 2.204 241 E HA -0.170 4.182 4.350 0.004 0.000 0.195 241 E C 1.736 178.277 176.600 -0.099 0.000 0.990 241 E CA 0.874 57.312 56.400 0.064 0.000 0.821 241 E CB -0.438 29.255 29.700 -0.011 0.000 0.750 241 E HN 0.351 nan 8.360 nan 0.000 0.477 242 K N 0.645 120.929 120.400 -0.194 0.000 2.281 242 K HA -0.158 4.164 4.320 0.004 0.000 0.203 242 K C 2.092 178.255 176.600 -0.727 0.000 1.046 242 K CA 0.426 56.406 56.287 -0.511 0.000 0.938 242 K CB -0.343 31.785 32.500 -0.619 0.000 0.737 242 K HN 0.129 nan 8.250 nan 0.000 0.458 243 I N 2.047 122.380 120.570 -0.395 0.000 2.335 243 I HA -0.288 3.884 4.170 0.004 0.000 0.251 243 I C 1.729 177.605 176.117 -0.401 0.000 1.129 243 I CA 1.653 62.772 61.300 -0.302 0.000 1.402 243 I CB 0.011 37.853 38.000 -0.263 0.000 1.069 243 I HN 0.037 nan 8.210 nan 0.000 0.424 244 K N 0.008 120.132 120.400 -0.460 0.000 2.148 244 K HA -0.149 4.173 4.320 0.004 0.000 0.204 244 K C 1.968 178.430 176.600 -0.230 0.000 1.050 244 K CA 1.585 57.635 56.287 -0.395 0.000 0.942 244 K CB -0.159 32.165 32.500 -0.293 0.000 0.724 244 K HN 0.468 nan 8.250 nan 0.000 0.446 245 E N 0.020 120.060 120.200 -0.267 0.000 2.072 245 E HA -0.107 4.245 4.350 0.004 0.000 0.190 245 E C 1.757 178.346 176.600 -0.019 0.000 0.982 245 E CA 0.811 57.109 56.400 -0.170 0.000 0.803 245 E CB -0.039 29.517 29.700 -0.239 0.000 0.755 245 E HN 0.164 nan 8.360 nan 0.000 0.453 246 F N 0.937 120.836 119.950 -0.085 0.000 2.171 246 F HA -0.088 4.441 4.527 0.003 0.000 0.300 246 F C 2.225 177.979 175.800 -0.076 0.000 1.090 246 F CA 0.664 58.611 58.000 -0.088 0.000 1.293 246 F CB -0.647 38.306 39.000 -0.078 0.000 1.013 246 F HN 0.066 nan 8.300 nan 0.000 0.486 247 I N -2.299 118.341 120.570 0.117 0.000 3.806 247 I HA 0.148 4.320 4.170 0.004 0.000 0.321 247 I C 0.440 176.586 176.117 0.049 0.000 1.315 247 I CA 0.075 61.426 61.300 0.086 0.000 1.148 247 I CB -0.604 37.453 38.000 0.096 0.000 1.028 247 I HN -0.177 nan 8.210 nan 0.000 0.415 248 L N 0.000 121.243 121.223 0.033 0.000 2.949 248 L HA 0.000 4.342 4.340 0.004 0.000 0.249 248 L CA 0.000 54.851 54.840 0.018 0.000 0.813 248 L CB 0.000 42.063 42.059 0.007 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502