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 2pgc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSNINYVIL TVASVDFSYR ETXARLXSSY SKDLIDNAGA KGTRFGSIGT DATA SEQUENCE GDHAGSLIFI QFYDDLTGYQ KALEIQSKSS VFKEIXDSGK ANIYLRNIST DATA SEQUENCE SLPTKFEQSY EHPKYIVLTR AEAAXSDKDK FLNCINDTAS CFKDNGALTL DATA SEQUENCE RFGNLLTGSN VGNYLLGVGY PSXEAIEKTY DELLAHSSYK ELXTFAKVNX DATA SEQUENCE RNIIKIL 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 0.000 174.904 174.900 0.006 0.000 0.946 0 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 N N 0.684 119.389 118.700 0.009 0.000 2.494 3 N HA 0.305 5.045 4.740 0.000 0.000 0.182 3 N C -0.293 175.190 175.510 -0.046 0.000 1.076 3 N CA 0.380 53.425 53.050 -0.009 0.000 0.908 3 N CB -0.009 38.473 38.487 -0.007 0.000 0.967 3 N HN 0.399 nan 8.380 nan 0.000 0.449 4 I N 1.380 121.905 120.570 -0.076 0.000 2.575 4 I HA 0.027 4.197 4.170 0.000 0.000 0.285 4 I C 0.220 176.166 176.117 -0.286 0.000 1.085 4 I CA -0.005 61.171 61.300 -0.208 0.000 1.403 4 I CB 0.600 38.440 38.000 -0.268 0.000 1.409 4 I HN 0.070 nan 8.210 nan 0.000 0.557 5 N N 4.296 122.767 118.700 -0.381 0.000 2.619 5 N HA 0.535 5.275 4.740 0.000 0.000 0.294 5 N C -1.385 173.751 175.510 -0.624 0.000 1.279 5 N CA -0.595 52.280 53.050 -0.290 0.000 0.867 5 N CB 1.088 39.536 38.487 -0.066 0.000 1.329 5 N HN 0.288 nan 8.380 nan 0.000 0.557 6 Y N -1.037 119.304 120.300 0.069 0.000 2.524 6 Y HA 0.566 5.116 4.550 0.000 0.000 0.347 6 Y C -0.542 175.408 175.900 0.082 0.000 1.005 6 Y CA -0.911 57.221 58.100 0.054 0.000 1.025 6 Y CB 1.731 40.223 38.460 0.054 0.000 1.275 6 Y HN 0.000 nan 8.280 nan 0.000 0.460 7 V N 4.140 124.137 119.914 0.138 0.000 2.531 7 V HA 0.466 4.586 4.120 0.000 0.000 0.301 7 V C -0.858 175.181 176.094 -0.092 0.000 1.034 7 V CA -0.711 61.599 62.300 0.016 0.000 0.865 7 V CB 1.621 33.466 31.823 0.035 0.000 0.995 7 V HN 0.479 nan 8.190 nan 0.000 0.424 8 I N 5.782 126.232 120.570 -0.201 0.000 2.377 8 I HA 0.550 4.720 4.170 0.000 0.000 0.293 8 I C -0.475 175.497 176.117 -0.241 0.000 0.987 8 I CA -0.268 60.882 61.300 -0.250 0.000 1.185 8 I CB 1.514 39.300 38.000 -0.356 0.000 1.341 8 I HN 0.384 nan 8.210 nan 0.000 0.455 9 L N 6.028 127.149 121.223 -0.170 0.000 2.349 9 L HA 0.669 5.009 4.340 0.000 0.000 0.278 9 L C -0.194 176.631 176.870 -0.075 0.000 0.996 9 L CA -0.153 54.605 54.840 -0.137 0.000 0.825 9 L CB 1.860 43.844 42.059 -0.125 0.000 1.243 9 L HN 0.504 nan 8.230 nan 0.000 0.412 10 T N 2.226 116.775 114.554 -0.007 0.000 2.841 10 T HA 0.739 5.089 4.350 0.000 0.000 0.283 10 T C -0.612 174.078 174.700 -0.017 0.000 1.000 10 T CA -0.558 61.560 62.100 0.030 0.000 0.977 10 T CB 2.069 71.047 68.868 0.185 0.000 0.979 10 T HN 0.182 nan 8.240 nan 0.000 0.446 11 V N 2.042 121.862 119.914 -0.157 0.000 2.588 11 V HA 0.880 5.000 4.120 0.000 0.000 0.304 11 V C -0.319 175.555 176.094 -0.367 0.000 1.042 11 V CA -0.794 61.337 62.300 -0.281 0.000 0.877 11 V CB 1.532 33.073 31.823 -0.470 0.000 0.996 11 V HN 1.128 nan 8.190 nan 0.000 0.425 12 A N 3.110 125.871 122.820 -0.099 0.000 2.449 12 A HA 0.870 5.190 4.320 0.000 0.000 0.302 12 A C -0.150 177.612 177.584 0.296 0.000 1.048 12 A CA -0.496 51.606 52.037 0.108 0.000 0.708 12 A CB 1.914 20.983 19.000 0.116 0.000 1.274 12 A HN 1.053 nan 8.150 nan 0.000 0.410 13 S N 0.619 116.582 115.700 0.438 0.000 2.537 13 S HA 0.703 5.173 4.470 0.000 0.000 0.275 13 S C -0.409 174.299 174.600 0.179 0.000 1.272 13 S CA -0.494 57.875 58.200 0.283 0.000 1.050 13 S CB 1.092 64.395 63.200 0.172 0.000 0.961 13 S HN 1.045 nan 8.310 nan 0.000 0.496 14 V N 2.354 122.362 119.914 0.156 0.000 2.760 14 V HA 0.324 4.444 4.120 0.000 0.000 0.309 14 V C -0.945 175.239 176.094 0.150 0.000 1.077 14 V CA -1.006 61.387 62.300 0.155 0.000 0.910 14 V CB 2.077 34.004 31.823 0.172 0.000 1.008 14 V HN 0.924 nan 8.190 nan 0.000 0.424 15 D N 2.105 122.591 120.400 0.143 0.000 2.488 15 D HA 0.041 4.681 4.640 0.000 0.000 0.238 15 D C 0.710 177.132 176.300 0.204 0.000 1.138 15 D CA 0.155 54.248 54.000 0.154 0.000 0.873 15 D CB 0.577 41.442 40.800 0.108 0.000 1.183 15 D HN 0.501 nan 8.370 nan 0.000 0.458 16 F N 1.977 121.973 119.950 0.077 0.000 2.161 16 F HA -0.281 4.246 4.527 0.000 0.000 0.300 16 F C 2.284 178.134 175.800 0.082 0.000 1.089 16 F CA 1.876 59.919 58.000 0.071 0.000 1.282 16 F CB 0.001 39.030 39.000 0.048 0.000 1.010 16 F HN 0.349 nan 8.300 nan 0.000 0.485 17 S N -1.247 114.603 115.700 0.250 0.000 2.419 17 S HA -0.272 4.198 4.470 0.000 0.000 0.233 17 S C 1.728 176.397 174.600 0.114 0.000 1.016 17 S CA 1.072 59.373 58.200 0.168 0.000 0.974 17 S CB -1.152 62.156 63.200 0.180 0.000 0.786 17 S HN 0.561 nan 8.310 nan 0.000 0.492 18 Y N 2.281 122.567 120.300 -0.024 0.000 2.490 18 Y HA 0.333 4.883 4.550 0.000 0.000 0.281 18 Y C 2.093 177.958 175.900 -0.058 0.000 1.174 18 Y CA -0.720 57.359 58.100 -0.035 0.000 1.295 18 Y CB -0.230 38.219 38.460 -0.018 0.000 1.062 18 Y HN 0.101 nan 8.280 nan 0.000 0.522 19 R N 0.088 120.519 120.500 -0.116 0.000 2.091 19 R HA -0.177 4.163 4.340 0.000 0.000 0.238 19 R C 1.962 178.156 176.300 -0.177 0.000 1.136 19 R CA 2.093 58.094 56.100 -0.165 0.000 0.959 19 R CB -0.113 30.011 30.300 -0.294 0.000 0.856 19 R HN 0.448 nan 8.270 nan 0.000 0.437 20 E N -0.354 119.728 120.200 -0.197 0.000 2.046 20 E HA -0.045 4.305 4.350 0.000 0.000 0.190 20 E C 0.674 177.157 176.600 -0.196 0.000 0.982 20 E CA 0.805 57.113 56.400 -0.153 0.000 0.800 20 E CB -0.004 29.624 29.700 -0.119 0.000 0.756 20 E HN 0.215 nan 8.360 nan 0.000 0.449 24 R N 0.325 120.723 120.500 -0.169 0.000 2.073 24 R HA 0.173 4.513 4.340 0.000 0.000 0.229 24 R C 0.634 176.844 176.300 -0.150 0.000 1.120 24 R CA 0.827 56.847 56.100 -0.134 0.000 0.967 24 R CB -0.414 29.821 30.300 -0.109 0.000 0.862 24 R HN 0.486 nan 8.270 nan 0.000 0.436 28 S N 0.617 116.310 115.700 -0.012 0.000 2.345 28 S HA 0.029 4.499 4.470 0.000 0.000 0.220 28 S C 1.449 176.082 174.600 0.055 0.000 1.031 28 S CA 1.581 59.791 58.200 0.016 0.000 0.996 28 S CB -0.666 62.542 63.200 0.013 0.000 0.882 28 S HN 0.600 nan 8.310 nan 0.000 0.445 29 Y N 2.126 122.389 120.300 -0.062 0.000 2.256 29 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 29 Y C 2.535 178.452 175.900 0.028 0.000 1.155 29 Y CA 1.621 59.700 58.100 -0.034 0.000 1.203 29 Y CB -0.625 37.775 38.460 -0.099 0.000 0.980 29 Y HN 0.213 nan 8.280 nan 0.000 0.530 30 S N -0.095 115.630 115.700 0.043 0.000 2.356 30 S HA -0.216 4.254 4.470 0.000 0.000 0.223 30 S C 2.361 176.955 174.600 -0.009 0.000 1.032 30 S CA 1.838 60.077 58.200 0.064 0.000 1.005 30 S CB -0.619 62.679 63.200 0.163 0.000 0.867 30 S HN 0.607 nan 8.310 nan 0.000 0.449 31 K N 1.614 122.013 120.400 -0.001 0.000 2.044 31 K HA -0.228 4.092 4.320 0.000 0.000 0.210 31 K C 1.709 178.289 176.600 -0.032 0.000 1.049 31 K CA 2.054 58.339 56.287 -0.004 0.000 0.927 31 K CB -1.505 30.997 32.500 0.003 0.000 0.713 31 K HN 0.400 nan 8.250 nan 0.000 0.443 32 D N 0.461 120.819 120.400 -0.071 0.000 2.116 32 D HA -0.111 4.529 4.640 0.000 0.000 0.193 32 D C 1.922 178.152 176.300 -0.118 0.000 0.998 32 D CA 1.428 55.369 54.000 -0.098 0.000 0.836 32 D CB -0.127 40.590 40.800 -0.138 0.000 0.951 32 D HN 0.467 nan 8.370 nan 0.000 0.449 33 L N 0.048 121.161 121.223 -0.184 0.000 2.056 33 L HA -0.095 4.245 4.340 0.000 0.000 0.207 33 L C 2.725 179.597 176.870 0.003 0.000 1.078 33 L CA 0.538 55.322 54.840 -0.094 0.000 0.749 33 L CB -0.275 41.729 42.059 -0.091 0.000 0.901 33 L HN 0.075 nan 8.230 nan 0.000 0.433 34 I N -0.003 120.563 120.570 -0.006 0.000 2.179 34 I HA -0.286 3.884 4.170 0.000 0.000 0.242 34 I C 1.999 178.131 176.117 0.025 0.000 1.088 34 I CA 1.316 62.627 61.300 0.019 0.000 1.357 34 I CB -0.323 37.692 38.000 0.025 0.000 1.051 34 I HN 0.283 nan 8.210 nan 0.000 0.409 35 D N 0.386 120.793 120.400 0.011 0.000 2.162 35 D HA -0.092 4.548 4.640 0.000 0.000 0.203 35 D C 1.688 177.994 176.300 0.011 0.000 0.967 35 D CA 1.204 55.210 54.000 0.011 0.000 0.840 35 D CB -0.232 40.570 40.800 0.004 0.000 0.972 35 D HN 0.310 nan 8.370 nan 0.000 0.482 36 N N -0.585 118.117 118.700 0.004 0.000 2.407 36 N HA 0.175 4.915 4.740 0.000 0.000 0.182 36 N C 1.213 176.730 175.510 0.012 0.000 1.079 36 N CA 0.575 53.626 53.050 0.001 0.000 0.882 36 N CB 0.425 38.902 38.487 -0.016 0.000 1.106 36 N HN 0.022 nan 8.380 nan 0.000 0.461 37 A N -0.145 122.696 122.820 0.037 0.000 2.238 37 A HA 0.496 4.816 4.320 0.000 0.000 0.210 37 A C 1.422 179.094 177.584 0.147 0.000 1.179 37 A CA 0.613 52.696 52.037 0.076 0.000 0.827 37 A CB -0.349 18.726 19.000 0.126 0.000 0.856 37 A HN 0.239 nan 8.150 nan 0.000 0.488 38 G N -1.176 107.701 108.800 0.128 0.000 2.147 38 G HA2 0.068 4.028 3.960 0.000 0.000 0.244 38 G HA3 0.068 4.028 3.960 0.000 0.000 0.244 38 G C 0.435 175.454 174.900 0.200 0.000 1.005 38 G CA 0.358 45.542 45.100 0.141 0.000 0.713 38 G HN 1.600 nan 8.290 nan 0.000 0.515 39 A N -0.102 122.829 122.820 0.185 0.000 2.520 39 A HA 0.538 4.858 4.320 0.000 0.000 0.245 39 A C 1.095 178.663 177.584 -0.027 0.000 1.072 39 A CA 0.405 52.414 52.037 -0.046 0.000 0.761 39 A CB 0.337 19.234 19.000 -0.170 0.000 1.004 39 A HN 0.211 nan 8.150 nan 0.000 0.499 40 K N 1.845 122.222 120.400 -0.038 0.000 3.041 40 K HA 0.354 4.674 4.320 0.000 0.000 0.243 40 K C 0.535 177.180 176.600 0.075 0.000 1.167 40 K CA 0.815 57.120 56.287 0.030 0.000 1.235 40 K CB -0.672 31.850 32.500 0.038 0.000 1.205 40 K HN 1.422 nan 8.250 nan 0.000 0.448 41 G N 0.460 109.303 108.800 0.072 0.000 2.484 41 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 41 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 41 G C -0.606 174.348 174.900 0.090 0.000 1.294 41 G CA -0.595 44.601 45.100 0.161 0.000 0.879 41 G HN 0.202 nan 8.290 nan 0.000 0.646 42 T N -1.339 113.251 114.554 0.059 0.000 2.864 42 T HA 0.896 5.247 4.350 0.000 0.000 0.299 42 T C -0.719 173.979 174.700 -0.003 0.000 1.166 42 T CA -1.048 60.956 62.100 -0.161 0.000 1.007 42 T CB 2.465 71.266 68.868 -0.112 0.000 1.219 42 T HN 0.939 nan 8.240 nan 0.000 0.506 43 R N 0.549 120.974 120.500 -0.124 0.000 2.673 43 R HA 0.660 5.000 4.340 0.000 0.000 0.281 43 R C -2.005 174.413 176.300 0.198 0.000 0.991 43 R CA -0.673 55.471 56.100 0.074 0.000 0.896 43 R CB 2.304 32.643 30.300 0.064 0.000 1.201 43 R HN 0.761 nan 8.270 nan 0.000 0.457 44 F N 0.195 120.219 119.950 0.123 0.000 2.561 44 F HA 0.705 5.232 4.527 0.000 0.000 0.313 44 F C -0.486 175.368 175.800 0.090 0.000 1.126 44 F CA -0.199 57.914 58.000 0.189 0.000 0.918 44 F CB 2.298 41.450 39.000 0.254 0.000 1.199 44 F HN 0.676 nan 8.300 nan 0.000 0.444 45 G N 1.680 110.186 108.800 -0.490 0.000 2.600 45 G HA2 0.493 4.454 3.960 0.000 0.000 0.293 45 G HA3 0.493 4.454 3.960 0.000 0.000 0.293 45 G C -1.831 172.839 174.900 -0.383 0.000 1.408 45 G CA -0.574 44.335 45.100 -0.317 0.000 0.782 45 G HN 0.889 nan 8.290 nan 0.000 0.482 46 S N -0.697 114.896 115.700 -0.180 0.000 2.475 46 S HA 0.662 5.132 4.470 0.000 0.000 0.298 46 S C -0.132 174.455 174.600 -0.022 0.000 1.119 46 S CA -0.629 57.508 58.200 -0.105 0.000 1.085 46 S CB 1.237 64.411 63.200 -0.043 0.000 1.028 46 S HN 0.566 nan 8.310 nan 0.000 0.489 47 I N 3.651 124.221 120.570 0.001 0.000 2.505 47 I HA 0.230 4.400 4.170 0.000 0.000 0.287 47 I C 1.545 177.704 176.117 0.069 0.000 1.104 47 I CA -0.026 61.300 61.300 0.044 0.000 1.387 47 I CB 0.716 38.754 38.000 0.063 0.000 1.404 47 I HN 1.032 nan 8.210 nan 0.000 0.528 48 G N 4.383 113.227 108.800 0.073 0.000 2.683 48 G HA2 0.032 3.992 3.960 0.000 0.000 0.213 48 G HA3 0.032 3.992 3.960 0.000 0.000 0.213 48 G C 0.548 175.481 174.900 0.054 0.000 1.142 48 G CA 0.620 45.763 45.100 0.070 0.000 0.793 48 G HN 0.598 nan 8.290 nan 0.000 0.534 49 T N -3.826 110.761 114.554 0.055 0.000 2.838 49 T HA 0.676 5.026 4.350 0.000 0.000 0.292 49 T C 0.349 175.090 174.700 0.069 0.000 1.113 49 T CA 0.212 62.338 62.100 0.043 0.000 1.008 49 T CB 2.075 70.953 68.868 0.017 0.000 1.259 49 T HN 1.583 nan 8.240 nan 0.000 0.520 50 G N 0.327 109.160 108.800 0.055 0.000 2.741 50 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 50 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 50 G C 0.182 175.118 174.900 0.061 0.000 1.364 50 G CA 0.208 45.352 45.100 0.073 0.000 0.866 50 G HN 0.959 nan 8.290 nan 0.000 0.555 51 D N -0.089 120.335 120.400 0.040 0.000 2.317 51 D HA 0.039 4.679 4.640 0.000 0.000 0.211 51 D C 1.433 177.642 176.300 -0.152 0.000 0.966 51 D CA 1.375 55.328 54.000 -0.079 0.000 0.876 51 D CB -0.180 40.534 40.800 -0.144 0.000 0.927 51 D HN 0.549 nan 8.370 nan 0.000 0.519 52 H N -0.512 118.604 119.070 0.076 0.000 2.519 52 H HA 0.498 5.054 4.556 0.000 0.000 0.289 52 H C 0.976 176.360 175.328 0.093 0.000 1.040 52 H CA -0.106 56.012 56.048 0.116 0.000 1.165 52 H CB -0.150 29.711 29.762 0.165 0.000 1.462 52 H HN 0.232 nan 8.280 nan 0.000 0.555 53 A N 0.690 123.596 122.820 0.143 0.000 2.567 53 A HA 0.314 4.634 4.320 0.000 0.000 0.240 53 A C 1.574 179.225 177.584 0.111 0.000 1.053 53 A CA 1.031 53.133 52.037 0.108 0.000 0.755 53 A CB -0.305 18.737 19.000 0.069 0.000 0.978 53 A HN 0.637 nan 8.150 nan 0.000 0.507 54 G N 1.845 110.713 108.800 0.114 0.000 2.234 54 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 54 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 54 G C 0.642 175.620 174.900 0.129 0.000 0.997 54 G CA 0.366 45.541 45.100 0.125 0.000 0.623 54 G HN 1.223 nan 8.290 nan 0.000 0.514 55 S N 0.672 116.467 115.700 0.158 0.000 2.593 55 S HA 0.628 5.098 4.470 0.000 0.000 0.269 55 S C 0.557 175.194 174.600 0.062 0.000 1.334 55 S CA -0.128 58.177 58.200 0.176 0.000 1.015 55 S CB 0.999 64.388 63.200 0.315 0.000 0.912 55 S HN 0.453 nan 8.310 nan 0.000 0.541 56 L N 2.159 123.392 121.223 0.017 0.000 2.344 56 L HA 0.650 4.990 4.340 0.000 0.000 0.272 56 L C -0.231 176.551 176.870 -0.147 0.000 1.035 56 L CA -0.523 54.226 54.840 -0.152 0.000 0.807 56 L CB 1.137 43.088 42.059 -0.180 0.000 1.237 56 L HN 0.551 nan 8.230 nan 0.000 0.442 57 I N 1.171 121.584 120.570 -0.262 0.000 2.647 57 I HA 0.464 4.634 4.170 0.000 0.000 0.295 57 I C -1.753 174.362 176.117 -0.003 0.000 1.078 57 I CA -0.535 60.700 61.300 -0.109 0.000 1.048 57 I CB 2.454 40.394 38.000 -0.100 0.000 1.239 57 I HN 0.417 nan 8.210 nan 0.000 0.421 58 F N 8.230 128.188 119.950 0.013 0.000 2.493 58 F HA 0.673 5.200 4.527 0.000 0.000 0.329 58 F C -1.341 174.463 175.800 0.006 0.000 1.126 58 F CA -0.870 57.231 58.000 0.169 0.000 0.937 58 F CB 1.318 40.509 39.000 0.319 0.000 1.146 58 F HN 0.168 nan 8.300 nan 0.000 0.442 59 I N 5.684 125.893 120.570 -0.601 0.000 2.465 59 I HA 0.389 4.559 4.170 0.000 0.000 0.291 59 I C -1.028 174.424 176.117 -1.108 0.000 1.014 59 I CA -0.608 60.267 61.300 -0.709 0.000 1.093 59 I CB 2.018 39.697 38.000 -0.535 0.000 1.267 59 I HN 0.511 nan 8.210 nan 0.000 0.431 60 Q N 5.362 124.567 119.800 -0.991 0.000 2.353 60 Q HA 0.587 4.927 4.340 0.000 0.000 0.268 60 Q C -1.605 173.818 176.000 -0.961 0.000 1.045 60 Q CA -0.712 54.530 55.803 -0.934 0.000 0.811 60 Q CB 2.793 31.223 28.738 -0.513 0.000 1.305 60 Q HN 0.385 nan 8.270 nan 0.000 0.447 61 F N 1.787 121.426 119.950 -0.519 0.000 2.444 61 F HA 0.492 5.019 4.527 0.000 0.000 0.342 61 F C -0.758 174.741 175.800 -0.501 0.000 1.121 61 F CA -0.719 57.063 58.000 -0.363 0.000 0.997 61 F CB 0.832 39.699 39.000 -0.220 0.000 1.130 61 F HN 0.396 nan 8.300 nan 0.000 0.454 62 Y N 1.079 121.498 120.300 0.198 0.000 2.477 62 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 62 Y C 0.615 176.636 175.900 0.203 0.000 0.981 62 Y CA -1.126 57.074 58.100 0.167 0.000 1.033 62 Y CB 1.466 40.010 38.460 0.139 0.000 1.245 62 Y HN 0.447 nan 8.280 nan 0.000 0.455 63 D N 0.318 120.910 120.400 0.320 0.000 2.224 63 D HA -0.021 4.619 4.640 0.000 0.000 0.205 63 D C -0.395 176.104 176.300 0.331 0.000 0.965 63 D CA 1.588 55.736 54.000 0.246 0.000 0.852 63 D CB 0.365 41.260 40.800 0.157 0.000 0.947 63 D HN 0.516 nan 8.370 nan 0.000 0.494 64 D N -1.049 119.519 120.400 0.280 0.000 2.596 64 D HA 0.186 4.826 4.640 0.000 0.000 0.234 64 D C 1.080 177.335 176.300 -0.075 0.000 1.181 64 D CA -0.542 53.529 54.000 0.118 0.000 0.856 64 D CB 2.131 42.963 40.800 0.054 0.000 1.498 64 D HN -0.171 nan 8.370 nan 0.000 0.446 65 L N 0.393 121.412 121.223 -0.340 0.000 2.275 65 L HA -0.110 4.230 4.340 0.000 0.000 0.215 65 L C 2.221 178.973 176.870 -0.196 0.000 1.119 65 L CA 0.999 55.650 54.840 -0.314 0.000 0.790 65 L CB -0.372 41.451 42.059 -0.393 0.000 0.919 65 L HN 0.410 nan 8.230 nan 0.000 0.443 66 T N -0.078 114.385 114.554 -0.152 0.000 2.720 66 T HA -0.168 4.182 4.350 0.000 0.000 0.268 66 T C 1.930 176.529 174.700 -0.169 0.000 1.037 66 T CA 1.447 63.469 62.100 -0.130 0.000 1.144 66 T CB -0.531 68.291 68.868 -0.077 0.000 0.864 66 T HN 0.584 nan 8.240 nan 0.000 0.444 67 G N 0.186 108.887 108.800 -0.165 0.000 2.476 67 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 67 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 67 G C 1.392 175.884 174.900 -0.680 0.000 1.164 67 G CA 1.003 45.952 45.100 -0.251 0.000 0.768 67 G HN 0.538 nan 8.290 nan 0.000 0.560 68 Y N 1.045 120.745 120.300 -0.999 0.000 2.242 68 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 68 Y C 2.858 178.504 175.900 -0.424 0.000 1.137 68 Y CA 1.858 59.402 58.100 -0.927 0.000 1.181 68 Y CB -0.456 37.656 38.460 -0.581 0.000 0.989 68 Y HN 0.372 nan 8.280 nan 0.000 0.527 69 Q N 0.254 119.795 119.800 -0.430 0.000 2.124 69 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 69 Q C 2.040 177.854 176.000 -0.311 0.000 0.977 69 Q CA 1.900 57.474 55.803 -0.381 0.000 0.850 69 Q CB -0.027 28.570 28.738 -0.234 0.000 0.901 69 Q HN 0.456 nan 8.270 nan 0.000 0.429 70 K N -0.179 120.072 120.400 -0.249 0.000 2.057 70 K HA -0.095 4.225 4.320 0.000 0.000 0.206 70 K C 2.097 178.595 176.600 -0.170 0.000 1.050 70 K CA 0.997 57.184 56.287 -0.168 0.000 0.935 70 K CB -0.170 32.267 32.500 -0.106 0.000 0.715 70 K HN 0.229 nan 8.250 nan 0.000 0.439 71 A N 1.669 124.365 122.820 -0.206 0.000 1.908 71 A HA -0.169 4.151 4.320 0.000 0.000 0.218 71 A C 2.131 179.605 177.584 -0.184 0.000 1.181 71 A CA 1.362 53.330 52.037 -0.116 0.000 0.627 71 A CB -0.737 18.285 19.000 0.037 0.000 0.818 71 A HN 0.175 nan 8.150 nan 0.000 0.445 72 L N -1.018 119.982 121.223 -0.372 0.000 2.083 72 L HA -0.223 4.117 4.340 0.000 0.000 0.209 72 L C 2.561 179.296 176.870 -0.225 0.000 1.083 72 L CA 1.744 56.375 54.840 -0.349 0.000 0.752 72 L CB -0.517 41.269 42.059 -0.454 0.000 0.899 72 L HN 0.479 nan 8.230 nan 0.000 0.433 73 E N -0.222 119.866 120.200 -0.188 0.000 2.152 73 E HA -0.175 4.175 4.350 0.000 0.000 0.192 73 E C 2.166 178.708 176.600 -0.096 0.000 0.983 73 E CA 0.685 57.009 56.400 -0.127 0.000 0.818 73 E CB 0.142 29.777 29.700 -0.109 0.000 0.758 73 E HN 0.310 nan 8.360 nan 0.000 0.467 74 I N 1.335 121.850 120.570 -0.091 0.000 2.286 74 I HA -0.248 3.922 4.170 0.000 0.000 0.248 74 I C 2.222 178.321 176.117 -0.029 0.000 1.115 74 I CA 1.412 62.679 61.300 -0.054 0.000 1.392 74 I CB -1.086 36.874 38.000 -0.066 0.000 1.065 74 I HN 0.207 nan 8.210 nan 0.000 0.418 75 Q N 0.675 120.419 119.800 -0.093 0.000 2.002 75 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 75 Q C 2.404 178.290 176.000 -0.190 0.000 0.988 75 Q CA 2.691 58.335 55.803 -0.264 0.000 0.843 75 Q CB -0.181 28.195 28.738 -0.604 0.000 0.908 75 Q HN 0.619 nan 8.270 nan 0.000 0.420 76 S N 0.307 115.921 115.700 -0.143 0.000 2.402 76 S HA -0.172 4.298 4.470 0.000 0.000 0.233 76 S C 1.863 176.461 174.600 -0.003 0.000 1.030 76 S CA 1.469 59.635 58.200 -0.058 0.000 1.003 76 S CB -0.234 62.931 63.200 -0.058 0.000 0.813 76 S HN 0.075 nan 8.310 nan 0.000 0.477 77 K N 0.743 121.142 120.400 -0.002 0.000 2.379 77 K HA 0.345 4.665 4.320 0.000 0.000 0.194 77 K C 0.951 177.584 176.600 0.055 0.000 1.031 77 K CA 0.436 56.736 56.287 0.021 0.000 1.037 77 K CB 0.346 32.849 32.500 0.005 0.000 0.824 77 K HN 0.503 nan 8.250 nan 0.000 0.516 78 S N 1.012 116.767 115.700 0.091 0.000 2.499 78 S HA 0.122 4.592 4.470 0.000 0.000 0.275 78 S C 1.102 175.796 174.600 0.156 0.000 1.257 78 S CA -0.469 57.821 58.200 0.151 0.000 1.050 78 S CB 0.792 64.156 63.200 0.274 0.000 0.937 78 S HN 0.382 nan 8.310 nan 0.000 0.490 79 S N 4.273 120.039 115.700 0.110 0.000 2.368 79 S HA -0.095 4.375 4.470 0.000 0.000 0.224 79 S C 2.009 176.654 174.600 0.075 0.000 1.029 79 S CA 1.136 59.383 58.200 0.079 0.000 0.988 79 S CB -0.440 62.792 63.200 0.052 0.000 0.838 79 S HN 0.664 nan 8.310 nan 0.000 0.462 80 V N 1.518 121.485 119.914 0.090 0.000 2.282 80 V HA -0.219 3.901 4.120 0.000 0.000 0.249 80 V C 1.938 178.036 176.094 0.007 0.000 1.057 80 V CA 2.051 64.383 62.300 0.053 0.000 1.032 80 V CB -0.816 31.062 31.823 0.090 0.000 0.645 80 V HN 0.474 nan 8.190 nan 0.000 0.447 81 F N 1.020 120.907 119.950 -0.104 0.000 2.146 81 F HA -0.154 4.373 4.527 0.000 0.000 0.298 81 F C 2.516 178.248 175.800 -0.114 0.000 1.096 81 F CA 2.257 60.128 58.000 -0.215 0.000 1.275 81 F CB -0.239 38.621 39.000 -0.233 0.000 1.008 81 F HN 0.006 nan 8.300 nan 0.000 0.480 82 K N 0.505 120.959 120.400 0.090 0.000 2.063 82 K HA -0.288 4.032 4.320 0.000 0.000 0.208 82 K C 2.192 178.736 176.600 -0.093 0.000 1.048 82 K CA 1.977 58.272 56.287 0.012 0.000 0.928 82 K CB -0.426 32.114 32.500 0.067 0.000 0.713 82 K HN 0.458 nan 8.250 nan 0.000 0.442 83 E N 0.570 120.729 120.200 -0.067 0.000 2.058 83 E HA -0.148 4.202 4.350 0.000 0.000 0.194 83 E C 0.713 177.258 176.600 -0.092 0.000 0.997 83 E CA 0.869 57.235 56.400 -0.057 0.000 0.801 83 E CB -0.079 29.612 29.700 -0.015 0.000 0.746 83 E HN 0.295 nan 8.360 nan 0.000 0.450 87 S N 0.472 116.070 115.700 -0.169 0.000 2.399 87 S HA 0.100 4.570 4.470 0.000 0.000 0.231 87 S C 1.999 176.456 174.600 -0.240 0.000 1.022 87 S CA 1.904 59.953 58.200 -0.252 0.000 0.983 87 S CB -0.295 62.625 63.200 -0.466 0.000 0.803 87 S HN 0.577 nan 8.310 nan 0.000 0.480 88 G N 1.220 109.907 108.800 -0.188 0.000 2.155 88 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 88 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 88 G C 0.660 175.463 174.900 -0.161 0.000 0.983 88 G CA 0.732 45.747 45.100 -0.142 0.000 0.676 88 G HN 0.619 nan 8.290 nan 0.000 0.528 89 K N -0.309 119.936 120.400 -0.259 0.000 2.355 89 K HA 0.565 4.885 4.320 0.000 0.000 0.198 89 K C 0.849 177.402 176.600 -0.077 0.000 1.039 89 K CA 0.674 56.811 56.287 -0.251 0.000 1.075 89 K CB 1.001 33.126 32.500 -0.626 0.000 0.870 89 K HN 0.606 nan 8.250 nan 0.000 0.540 90 A N 1.874 124.662 122.820 -0.053 0.000 2.343 90 A HA 0.360 4.681 4.320 0.000 0.000 0.308 90 A C -1.299 176.298 177.584 0.022 0.000 1.092 90 A CA -0.731 51.327 52.037 0.036 0.000 0.751 90 A CB 0.674 19.709 19.000 0.057 0.000 1.203 90 A HN 0.188 nan 8.150 nan 0.000 0.452 91 N N 3.704 122.454 118.700 0.083 0.000 2.531 91 N HA 0.330 5.070 4.740 0.000 0.000 0.268 91 N C -1.213 174.411 175.510 0.190 0.000 1.023 91 N CA -0.378 52.738 53.050 0.109 0.000 0.896 91 N CB 0.676 39.228 38.487 0.108 0.000 1.233 91 N HN 0.619 nan 8.380 nan 0.000 0.512 92 I N 4.646 125.294 120.570 0.130 0.000 2.517 92 I HA -0.037 4.133 4.170 0.000 0.000 0.285 92 I C 0.475 176.691 176.117 0.165 0.000 1.106 92 I CA -0.071 61.294 61.300 0.108 0.000 1.402 92 I CB 0.252 38.304 38.000 0.088 0.000 1.399 92 I HN 0.651 nan 8.210 nan 0.000 0.535 93 Y N 5.637 125.979 120.300 0.070 0.000 2.527 93 Y HA 0.666 5.216 4.550 0.000 0.000 0.247 93 Y C -0.659 175.280 175.900 0.066 0.000 1.138 93 Y CA -0.756 57.385 58.100 0.068 0.000 1.228 93 Y CB 0.416 38.920 38.460 0.075 0.000 1.252 93 Y HN 0.385 nan 8.280 nan 0.000 0.531 94 L N 1.722 122.799 121.223 -0.244 0.000 2.526 94 L HA 0.617 4.957 4.340 0.000 0.000 0.263 94 L C -1.399 175.398 176.870 -0.122 0.000 0.943 94 L CA -1.280 53.459 54.840 -0.168 0.000 0.859 94 L CB 2.274 44.159 42.059 -0.289 0.000 1.313 94 L HN 0.272 nan 8.230 nan 0.000 0.406 95 R N 3.722 124.193 120.500 -0.047 0.000 2.522 95 R HA 0.641 4.981 4.340 0.000 0.000 0.283 95 R C -1.689 174.590 176.300 -0.036 0.000 1.074 95 R CA -0.501 55.581 56.100 -0.031 0.000 0.925 95 R CB 1.477 31.794 30.300 0.027 0.000 1.205 95 R HN 0.780 nan 8.270 nan 0.000 0.436 96 N N 3.716 122.377 118.700 -0.064 0.000 2.525 96 N HA 0.522 5.262 4.740 0.000 0.000 0.270 96 N C -1.100 174.352 175.510 -0.096 0.000 1.321 96 N CA -0.523 52.488 53.050 -0.066 0.000 0.797 96 N CB 2.099 40.552 38.487 -0.057 0.000 1.529 96 N HN 0.454 nan 8.380 nan 0.000 0.491 97 I N 0.399 120.918 120.570 -0.085 0.000 2.441 97 I HA 0.347 4.517 4.170 0.000 0.000 0.295 97 I C 0.124 176.211 176.117 -0.050 0.000 0.994 97 I CA -0.542 60.707 61.300 -0.085 0.000 1.144 97 I CB 1.936 39.891 38.000 -0.074 0.000 1.314 97 I HN 0.242 nan 8.210 nan 0.000 0.445 98 S N 3.209 118.885 115.700 -0.040 0.000 2.536 98 S HA 0.578 5.048 4.470 0.000 0.000 0.298 98 S C -0.182 174.381 174.600 -0.062 0.000 1.083 98 S CA -0.539 57.619 58.200 -0.070 0.000 0.995 98 S CB 1.571 64.712 63.200 -0.100 0.000 1.058 98 S HN 0.730 nan 8.310 nan 0.000 0.488 99 T N 0.963 115.426 114.554 -0.151 0.000 2.868 99 T HA 0.522 4.872 4.350 0.000 0.000 0.292 99 T C 0.063 174.597 174.700 -0.276 0.000 1.028 99 T CA -0.561 61.369 62.100 -0.284 0.000 1.059 99 T CB 1.178 69.859 68.868 -0.311 0.000 0.991 99 T HN 0.450 nan 8.240 nan 0.000 0.531 100 S N 1.429 116.944 115.700 -0.309 0.000 2.707 100 S HA 0.536 5.006 4.470 0.000 0.000 0.312 100 S C -0.615 173.869 174.600 -0.194 0.000 1.116 100 S CA -0.937 57.137 58.200 -0.210 0.000 1.078 100 S CB -0.255 62.864 63.200 -0.135 0.000 0.997 100 S HN 0.641 nan 8.310 nan 0.000 0.477 101 L N 4.768 125.909 121.223 -0.136 0.000 2.360 101 L HA 0.530 4.870 4.340 0.000 0.000 0.271 101 L C -2.114 174.765 176.870 0.016 0.000 1.057 101 L CA -2.535 52.272 54.840 -0.055 0.000 0.803 101 L CB 0.874 42.937 42.059 0.005 0.000 1.207 101 L HN 0.424 nan 8.230 nan 0.000 0.445 102 P HA 0.039 nan 4.420 nan 0.000 0.263 102 P C -0.588 176.741 177.300 0.048 0.000 1.195 102 P CA 0.076 63.186 63.100 0.016 0.000 0.762 102 P CB 0.468 32.173 31.700 0.010 0.000 0.799 103 T N -0.364 114.209 114.554 0.032 0.000 2.907 103 T HA 0.420 4.770 4.350 0.000 0.000 0.292 103 T C -0.165 174.561 174.700 0.044 0.000 1.043 103 T CA -1.152 60.966 62.100 0.030 0.000 1.003 103 T CB 1.362 70.228 68.868 -0.003 0.000 1.084 103 T HN 0.109 nan 8.240 nan 0.000 0.483 104 K N 1.852 122.280 120.400 0.046 0.000 2.502 104 K HA 0.359 4.679 4.320 0.000 0.000 0.244 104 K C -1.196 175.462 176.600 0.097 0.000 1.249 104 K CA -0.309 56.006 56.287 0.047 0.000 1.193 104 K CB -0.415 32.102 32.500 0.028 0.000 1.674 104 K HN 0.536 nan 8.250 nan 0.000 0.302 105 F N 0.344 120.246 119.950 -0.078 0.000 2.561 105 F HA 0.215 4.743 4.527 0.000 0.000 0.313 105 F C -0.456 175.281 175.800 -0.105 0.000 1.126 105 F CA -0.593 57.350 58.000 -0.095 0.000 0.918 105 F CB 1.425 40.344 39.000 -0.136 0.000 1.199 105 F HN 0.245 nan 8.300 nan 0.000 0.444 106 E N 5.338 125.122 120.200 -0.694 0.000 2.029 106 E HA 0.275 4.625 4.350 0.000 0.000 0.276 106 E C -0.546 175.810 176.600 -0.408 0.000 1.163 106 E CA -0.714 55.410 56.400 -0.459 0.000 0.909 106 E CB 0.155 29.608 29.700 -0.411 0.000 1.046 106 E HN 0.532 nan 8.360 nan 0.000 0.406 107 Q N 0.921 120.625 119.800 -0.159 0.000 2.332 107 Q HA 0.291 4.631 4.340 0.000 0.000 0.263 107 Q C 0.084 175.897 176.000 -0.311 0.000 0.979 107 Q CA -0.020 55.707 55.803 -0.127 0.000 0.885 107 Q CB 1.529 30.149 28.738 -0.197 0.000 1.218 107 Q HN 0.605 nan 8.270 nan 0.000 0.405 108 S N 1.208 116.763 115.700 -0.243 0.000 2.608 108 S HA 0.402 4.872 4.470 0.000 0.000 0.291 108 S C -0.044 174.351 174.600 -0.341 0.000 1.146 108 S CA -0.502 57.542 58.200 -0.259 0.000 1.043 108 S CB 0.464 63.621 63.200 -0.073 0.000 1.037 108 S HN 0.497 nan 8.310 nan 0.000 0.520 109 Y N 0.748 121.001 120.300 -0.078 0.000 2.482 109 Y HA 0.325 4.875 4.550 0.000 0.000 0.270 109 Y C 1.158 176.955 175.900 -0.172 0.000 1.152 109 Y CA -0.235 57.790 58.100 -0.125 0.000 1.292 109 Y CB -0.059 38.339 38.460 -0.105 0.000 1.070 109 Y HN 0.643 nan 8.280 nan 0.000 0.528 110 E N 1.839 122.056 120.200 0.027 0.000 2.415 110 E HA -0.076 4.274 4.350 0.000 0.000 0.260 110 E C -0.408 176.179 176.600 -0.022 0.000 1.016 110 E CA -0.249 56.158 56.400 0.012 0.000 0.924 110 E CB 0.297 30.027 29.700 0.051 0.000 0.961 110 E HN 0.272 nan 8.360 nan 0.000 0.459 111 H N 5.912 125.018 119.070 0.060 0.000 3.046 111 H HA 0.050 4.606 4.556 0.000 0.000 0.303 111 H C -1.810 173.543 175.328 0.042 0.000 1.002 111 H CA -1.268 54.810 56.048 0.050 0.000 1.460 111 H CB 0.195 29.986 29.762 0.047 0.000 1.493 111 H HN 0.466 nan 8.280 nan 0.000 0.559 112 P HA 0.064 nan 4.420 nan 0.000 0.274 112 P C 0.607 177.943 177.300 0.060 0.000 1.237 112 P CA -0.495 62.672 63.100 0.112 0.000 0.793 112 P CB 1.556 33.321 31.700 0.108 0.000 0.977 113 K N 0.114 120.515 120.400 0.003 0.000 2.284 113 K HA 0.145 4.465 4.320 0.000 0.000 0.198 113 K C 0.138 176.397 176.600 -0.567 0.000 1.048 113 K CA 0.912 57.047 56.287 -0.254 0.000 0.987 113 K CB -0.333 32.009 32.500 -0.263 0.000 0.800 113 K HN 0.560 nan 8.250 nan 0.000 0.486 114 Y N -0.992 119.397 120.300 0.149 0.000 2.512 114 Y HA 0.603 5.153 4.550 0.000 0.000 0.348 114 Y C -0.139 175.889 175.900 0.213 0.000 0.990 114 Y CA -1.515 56.677 58.100 0.152 0.000 1.033 114 Y CB 1.475 40.012 38.460 0.128 0.000 1.259 114 Y HN -0.125 nan 8.280 nan 0.000 0.461 115 I N 2.578 123.347 120.570 0.331 0.000 2.509 115 I HA 0.470 4.641 4.170 0.000 0.000 0.293 115 I C -1.120 175.163 176.117 0.277 0.000 1.020 115 I CA -1.137 60.335 61.300 0.286 0.000 1.088 115 I CB 1.952 40.053 38.000 0.170 0.000 1.267 115 I HN 0.232 nan 8.210 nan 0.000 0.430 116 V N 7.029 127.143 119.914 0.333 0.000 2.370 116 V HA 0.398 4.518 4.120 0.000 0.000 0.283 116 V C 0.015 176.234 176.094 0.209 0.000 1.023 116 V CA -0.486 61.973 62.300 0.265 0.000 0.857 116 V CB 1.590 33.628 31.823 0.358 0.000 0.985 116 V HN 0.456 nan 8.190 nan 0.000 0.443 117 L N 4.651 125.961 121.223 0.145 0.000 2.295 117 L HA 0.627 4.967 4.340 0.000 0.000 0.285 117 L C 0.116 177.064 176.870 0.131 0.000 1.035 117 L CA -0.057 54.851 54.840 0.115 0.000 0.806 117 L CB 1.908 44.008 42.059 0.067 0.000 1.214 117 L HN 0.588 nan 8.230 nan 0.000 0.426 118 T N 3.022 117.666 114.554 0.150 0.000 2.861 118 T HA 0.506 4.856 4.350 0.000 0.000 0.287 118 T C -0.687 174.107 174.700 0.156 0.000 1.003 118 T CA -0.635 61.569 62.100 0.172 0.000 0.977 118 T CB 2.219 71.234 68.868 0.246 0.000 0.996 118 T HN 0.467 nan 8.240 nan 0.000 0.448 119 R N 1.220 121.807 120.500 0.144 0.000 2.621 119 R HA 0.795 5.135 4.340 0.000 0.000 0.292 119 R C -1.614 174.784 176.300 0.165 0.000 0.969 119 R CA -0.564 55.616 56.100 0.133 0.000 0.887 119 R CB 1.385 31.736 30.300 0.085 0.000 1.180 119 R HN 0.782 nan 8.270 nan 0.000 0.450 120 A N 2.745 125.693 122.820 0.213 0.000 2.556 120 A HA 0.409 4.729 4.320 0.000 0.000 0.294 120 A C -1.495 176.258 177.584 0.282 0.000 1.091 120 A CA -0.724 51.460 52.037 0.245 0.000 0.704 120 A CB 1.896 21.096 19.000 0.335 0.000 1.300 120 A HN 0.773 nan 8.150 nan 0.000 0.406 121 E N 0.417 120.756 120.200 0.231 0.000 2.175 121 E HA 0.667 5.017 4.350 0.000 0.000 0.278 121 E C -0.551 176.219 176.600 0.283 0.000 0.969 121 E CA -0.421 56.120 56.400 0.235 0.000 0.796 121 E CB 1.359 31.146 29.700 0.145 0.000 1.104 121 E HN 1.144 nan 8.360 nan 0.000 0.395 122 A N 2.731 125.787 122.820 0.392 0.000 2.605 122 A HA 0.686 5.006 4.320 0.000 0.000 0.294 122 A C -0.754 177.083 177.584 0.421 0.000 1.062 122 A CA -0.212 52.063 52.037 0.398 0.000 0.682 122 A CB 0.942 20.207 19.000 0.442 0.000 1.278 122 A HN 0.753 nan 8.150 nan 0.000 0.410 126 D N 2.863 123.341 120.400 0.130 0.000 2.325 126 D HA 0.119 4.759 4.640 0.000 0.000 0.225 126 D C 1.730 178.166 176.300 0.227 0.000 1.096 126 D CA 0.411 54.452 54.000 0.067 0.000 0.844 126 D CB 0.226 41.070 40.800 0.074 0.000 0.925 126 D HN 0.770 nan 8.370 nan 0.000 0.513 127 K N 0.735 121.317 120.400 0.305 0.000 2.103 127 K HA -0.170 4.150 4.320 0.000 0.000 0.207 127 K C 0.920 177.719 176.600 0.333 0.000 1.048 127 K CA 1.159 57.696 56.287 0.416 0.000 0.930 127 K CB 0.063 32.757 32.500 0.324 0.000 0.716 127 K HN -0.057 nan 8.250 nan 0.000 0.444 128 D N 1.279 121.794 120.400 0.191 0.000 2.137 128 D HA -0.049 4.592 4.640 0.000 0.000 0.202 128 D C 1.824 178.190 176.300 0.110 0.000 0.970 128 D CA 0.844 54.926 54.000 0.137 0.000 0.837 128 D CB 0.041 40.886 40.800 0.074 0.000 0.981 128 D HN 0.304 nan 8.370 nan 0.000 0.475 129 K N 0.350 120.770 120.400 0.034 0.000 2.074 129 K HA -0.169 4.151 4.320 0.000 0.000 0.209 129 K C 2.113 178.822 176.600 0.183 0.000 1.048 129 K CA 0.786 57.050 56.287 -0.038 0.000 0.926 129 K CB -0.310 31.915 32.500 -0.458 0.000 0.713 129 K HN 0.065 nan 8.250 nan 0.000 0.444 130 F N 1.679 121.729 119.950 0.167 0.000 2.069 130 F HA -0.218 4.309 4.527 0.000 0.000 0.298 130 F C 2.202 177.964 175.800 -0.063 0.000 1.113 130 F CA 1.105 59.185 58.000 0.133 0.000 1.214 130 F CB -0.552 38.469 39.000 0.037 0.000 0.978 130 F HN -0.082 nan 8.300 nan 0.000 0.474 131 L N 0.711 122.088 121.223 0.256 0.000 2.083 131 L HA -0.232 4.108 4.340 0.000 0.000 0.209 131 L C 1.984 178.844 176.870 -0.016 0.000 1.083 131 L CA 1.722 56.570 54.840 0.014 0.000 0.752 131 L CB -1.207 40.949 42.059 0.160 0.000 0.899 131 L HN 0.063 nan 8.230 nan 0.000 0.433 132 N N -0.833 117.895 118.700 0.047 0.000 2.084 132 N HA -0.177 4.563 4.740 0.000 0.000 0.190 132 N C 1.936 177.457 175.510 0.018 0.000 1.030 132 N CA 1.833 54.902 53.050 0.030 0.000 0.849 132 N CB -0.972 37.539 38.487 0.040 0.000 1.012 132 N HN 0.424 nan 8.380 nan 0.000 0.423 133 C N 0.971 120.286 119.300 0.024 0.000 2.413 133 C HA -0.037 4.423 4.460 0.000 0.000 0.276 133 C C 2.657 177.626 174.990 -0.034 0.000 1.236 133 C CA 0.064 59.081 59.018 -0.001 0.000 1.735 133 C CB -0.982 26.728 27.740 -0.049 0.000 2.031 133 C HN 0.363 nan 8.230 nan 0.000 0.474 134 I N 2.081 122.594 120.570 -0.095 0.000 2.208 134 I HA -0.158 4.012 4.170 0.000 0.000 0.245 134 I C 2.090 178.158 176.117 -0.082 0.000 1.097 134 I CA 1.663 62.870 61.300 -0.155 0.000 1.363 134 I CB -1.502 36.222 38.000 -0.459 0.000 1.051 134 I HN 0.429 nan 8.210 nan 0.000 0.413 135 N N 0.667 119.331 118.700 -0.060 0.000 2.270 135 N HA -0.143 4.597 4.740 0.000 0.000 0.181 135 N C 1.476 177.002 175.510 0.027 0.000 1.016 135 N CA 1.001 54.049 53.050 -0.002 0.000 0.870 135 N CB -0.293 38.195 38.487 0.002 0.000 0.979 135 N HN 0.386 nan 8.380 nan 0.000 0.431 136 D N -0.011 120.403 120.400 0.022 0.000 2.219 136 D HA -0.047 4.593 4.640 0.000 0.000 0.205 136 D C 1.224 177.518 176.300 -0.009 0.000 0.970 136 D CA 1.065 55.092 54.000 0.046 0.000 0.851 136 D CB 0.093 40.945 40.800 0.088 0.000 0.943 136 D HN 0.412 nan 8.370 nan 0.000 0.488 137 T N -2.386 112.126 114.554 -0.071 0.000 3.069 137 T HA 0.399 4.749 4.350 0.000 0.000 0.252 137 T C 1.853 176.628 174.700 0.126 0.000 1.053 137 T CA 0.381 62.381 62.100 -0.167 0.000 0.964 137 T CB 0.603 69.362 68.868 -0.182 0.000 1.005 137 T HN -0.014 nan 8.240 nan 0.000 0.532 138 A N 2.675 125.604 122.820 0.182 0.000 1.948 138 A HA -0.131 4.190 4.320 0.000 0.000 0.220 138 A C 2.657 180.438 177.584 0.328 0.000 1.177 138 A CA 2.201 54.448 52.037 0.349 0.000 0.636 138 A CB -1.146 18.014 19.000 0.267 0.000 0.815 138 A HN 0.756 nan 8.150 nan 0.000 0.449 139 S N -1.208 114.577 115.700 0.141 0.000 2.402 139 S HA -0.184 4.286 4.470 0.000 0.000 0.229 139 S C 1.889 176.524 174.600 0.058 0.000 1.021 139 S CA 1.172 59.416 58.200 0.073 0.000 0.974 139 S CB -1.340 61.884 63.200 0.040 0.000 0.800 139 S HN 0.571 nan 8.310 nan 0.000 0.484 140 C N 1.063 120.358 119.300 -0.008 0.000 2.401 140 C HA -0.047 4.413 4.460 0.000 0.000 0.276 140 C C 2.344 177.226 174.990 -0.181 0.000 1.233 140 C CA 1.016 59.928 59.018 -0.176 0.000 1.753 140 C CB -1.712 25.753 27.740 -0.459 0.000 2.029 140 C HN 0.632 nan 8.230 nan 0.000 0.478 141 F N 0.596 120.566 119.950 0.033 0.000 2.094 141 F HA -0.094 4.433 4.527 0.000 0.000 0.291 141 F C 2.683 178.564 175.800 0.136 0.000 1.109 141 F CA 1.695 59.750 58.000 0.092 0.000 1.221 141 F CB -1.039 38.029 39.000 0.114 0.000 1.014 141 F HN -0.053 nan 8.300 nan 0.000 0.473 142 K N 0.183 120.790 120.400 0.345 0.000 2.026 142 K HA -0.165 4.155 4.320 0.000 0.000 0.208 142 K C 1.728 178.355 176.600 0.044 0.000 1.048 142 K CA 1.944 58.276 56.287 0.076 0.000 0.929 142 K CB -0.874 31.499 32.500 -0.211 0.000 0.713 142 K HN 0.246 nan 8.250 nan 0.000 0.439 143 D N 0.531 120.953 120.400 0.036 0.000 2.133 143 D HA -0.102 4.539 4.640 0.000 0.000 0.195 143 D C 1.457 177.777 176.300 0.032 0.000 0.997 143 D CA 1.227 55.237 54.000 0.017 0.000 0.840 143 D CB -0.296 40.508 40.800 0.006 0.000 0.947 143 D HN 0.362 nan 8.370 nan 0.000 0.452 144 N N -0.781 117.949 118.700 0.051 0.000 2.270 144 N HA 0.131 4.871 4.740 0.000 0.000 0.198 144 N C 1.077 176.660 175.510 0.123 0.000 1.117 144 N CA 0.706 53.794 53.050 0.063 0.000 0.845 144 N CB 1.614 40.118 38.487 0.029 0.000 0.980 144 N HN 0.259 nan 8.380 nan 0.000 0.486 145 G N 0.040 108.918 108.800 0.130 0.000 2.192 145 G HA2 -0.189 3.771 3.960 0.000 0.000 0.193 145 G HA3 -0.189 3.771 3.960 0.000 0.000 0.193 145 G C 0.240 175.236 174.900 0.159 0.000 0.999 145 G CA -0.088 45.100 45.100 0.146 0.000 0.659 145 G HN 0.501 nan 8.290 nan 0.000 0.503 146 A N 0.157 123.071 122.820 0.156 0.000 2.531 146 A HA 0.669 4.989 4.320 0.000 0.000 0.236 146 A C 1.465 179.095 177.584 0.078 0.000 1.062 146 A CA 0.826 52.846 52.037 -0.029 0.000 0.760 146 A CB 0.225 19.245 19.000 0.033 0.000 0.995 146 A HN 0.727 nan 8.150 nan 0.000 0.501 147 L N 1.443 122.650 121.223 -0.027 0.000 2.262 147 L HA 0.146 4.486 4.340 0.000 0.000 0.197 147 L C 1.109 178.031 176.870 0.086 0.000 1.073 147 L CA 1.170 56.029 54.840 0.031 0.000 0.800 147 L CB -0.429 41.630 42.059 -0.000 0.000 0.987 147 L HN 0.862 nan 8.230 nan 0.000 0.470 148 T N -1.490 113.024 114.554 -0.066 0.000 2.906 148 T HA 0.657 5.007 4.350 0.000 0.000 0.295 148 T C -0.946 173.447 174.700 -0.511 0.000 1.061 148 T CA -0.516 61.491 62.100 -0.155 0.000 1.000 148 T CB 2.759 71.511 68.868 -0.193 0.000 1.103 148 T HN 0.010 nan 8.240 nan 0.000 0.486 149 L N 1.179 121.984 121.223 -0.698 0.000 2.476 149 L HA 0.714 5.054 4.340 0.000 0.000 0.269 149 L C -1.113 175.484 176.870 -0.456 0.000 0.965 149 L CA -0.684 53.660 54.840 -0.827 0.000 0.845 149 L CB 1.603 42.728 42.059 -1.557 0.000 1.259 149 L HN 0.739 nan 8.230 nan 0.000 0.403 150 R N 4.322 124.649 120.500 -0.290 0.000 2.744 150 R HA 0.669 5.009 4.340 0.000 0.000 0.279 150 R C -1.800 174.493 176.300 -0.012 0.000 0.977 150 R CA -0.711 55.303 56.100 -0.143 0.000 0.906 150 R CB 2.842 33.059 30.300 -0.138 0.000 1.197 150 R HN 0.505 nan 8.270 nan 0.000 0.463 151 F N 0.378 120.237 119.950 -0.152 0.000 2.596 151 F HA 0.717 5.244 4.527 0.000 0.000 0.311 151 F C -0.717 175.019 175.800 -0.106 0.000 1.116 151 F CA -0.138 57.793 58.000 -0.116 0.000 0.957 151 F CB 2.182 41.116 39.000 -0.109 0.000 1.250 151 F HN 0.678 nan 8.300 nan 0.000 0.444 152 G N 3.722 111.909 108.800 -1.021 0.000 2.435 152 G HA2 0.318 4.278 3.960 0.000 0.000 0.296 152 G HA3 0.318 4.278 3.960 0.000 0.000 0.296 152 G C -2.253 172.199 174.900 -0.746 0.000 1.240 152 G CA -1.130 43.443 45.100 -0.879 0.000 0.872 152 G HN 0.732 nan 8.290 nan 0.000 0.480 153 N N -0.722 117.654 118.700 -0.540 0.000 2.269 153 N HA 0.595 5.335 4.740 0.000 0.000 0.304 153 N C -0.616 174.722 175.510 -0.287 0.000 1.072 153 N CA -0.643 52.117 53.050 -0.484 0.000 0.802 153 N CB 2.524 40.681 38.487 -0.550 0.000 1.348 153 N HN 0.413 nan 8.380 nan 0.000 0.484 154 L N 2.338 123.427 121.223 -0.224 0.000 2.477 154 L HA 0.074 4.414 4.340 0.000 0.000 0.272 154 L C 1.102 177.899 176.870 -0.120 0.000 1.157 154 L CA 0.106 54.863 54.840 -0.139 0.000 0.889 154 L CB 0.360 42.359 42.059 -0.100 0.000 1.158 154 L HN 0.559 nan 8.230 nan 0.000 0.473 155 L N 2.208 123.383 121.223 -0.081 0.000 2.341 155 L HA 0.051 4.391 4.340 0.000 0.000 0.214 155 L C 0.992 177.839 176.870 -0.037 0.000 1.115 155 L CA 0.532 55.342 54.840 -0.050 0.000 0.820 155 L CB -0.244 41.810 42.059 -0.007 0.000 0.944 155 L HN 0.778 nan 8.230 nan 0.000 0.452 156 T N -3.041 111.491 114.554 -0.038 0.000 2.887 156 T HA 0.744 5.094 4.350 0.000 0.000 0.292 156 T C 0.019 174.705 174.700 -0.023 0.000 1.087 156 T CA -0.171 61.915 62.100 -0.024 0.000 1.009 156 T CB 2.514 71.371 68.868 -0.018 0.000 1.203 156 T HN 0.282 nan 8.240 nan 0.000 0.518 157 G N 0.515 109.309 108.800 -0.009 0.000 2.631 157 G HA2 -0.072 3.888 3.960 0.000 0.000 0.504 157 G HA3 -0.072 3.888 3.960 0.000 0.000 0.504 157 G C 0.485 175.388 174.900 0.005 0.000 1.306 157 G CA -0.122 44.978 45.100 -0.001 0.000 0.897 157 G HN 1.199 nan 8.290 nan 0.000 0.520 158 S N -0.158 115.552 115.700 0.016 0.000 2.515 158 S HA -0.002 4.468 4.470 0.000 0.000 0.231 158 S C 1.384 175.996 174.600 0.020 0.000 0.987 158 S CA 1.396 59.610 58.200 0.023 0.000 0.936 158 S CB -0.112 63.110 63.200 0.036 0.000 0.766 158 S HN 0.564 nan 8.310 nan 0.000 0.528 159 N N 0.906 119.613 118.700 0.011 0.000 2.328 159 N HA 0.195 4.935 4.740 0.000 0.000 0.247 159 N C -0.396 175.105 175.510 -0.015 0.000 1.165 159 N CA -0.083 52.971 53.050 0.008 0.000 0.873 159 N CB 0.831 39.326 38.487 0.014 0.000 1.125 159 N HN 0.096 nan 8.380 nan 0.000 0.513 160 V N 0.285 120.187 119.914 -0.020 0.000 2.644 160 V HA 0.178 4.298 4.120 0.000 0.000 0.305 160 V C 1.407 177.468 176.094 -0.056 0.000 1.053 160 V CA 1.815 64.090 62.300 -0.041 0.000 1.186 160 V CB -0.037 31.768 31.823 -0.029 0.000 0.895 160 V HN 0.700 nan 8.190 nan 0.000 0.490 161 G N 4.144 112.881 108.800 -0.106 0.000 2.284 161 G HA2 -0.272 3.688 3.960 0.000 0.000 0.230 161 G HA3 -0.272 3.688 3.960 0.000 0.000 0.230 161 G C 0.371 175.149 174.900 -0.204 0.000 1.021 161 G CA 0.314 45.324 45.100 -0.150 0.000 0.619 161 G HN 0.835 nan 8.290 nan 0.000 0.510 162 N N 0.359 118.996 118.700 -0.105 0.000 2.395 162 N HA 0.298 5.038 4.740 0.000 0.000 0.246 162 N C -0.263 175.143 175.510 -0.174 0.000 1.246 162 N CA 0.167 53.194 53.050 -0.039 0.000 0.879 162 N CB 0.235 38.736 38.487 0.022 0.000 1.098 162 N HN 0.308 nan 8.380 nan 0.000 0.444 163 Y N 1.094 121.320 120.300 -0.124 0.000 2.336 163 Y HA 0.324 4.874 4.550 0.000 0.000 0.331 163 Y C 0.268 176.075 175.900 -0.156 0.000 1.211 163 Y CA -0.323 57.604 58.100 -0.288 0.000 1.346 163 Y CB 0.607 38.733 38.460 -0.556 0.000 1.271 163 Y HN 0.339 nan 8.280 nan 0.000 0.538 164 L N 3.981 125.157 121.223 -0.079 0.000 2.436 164 L HA 0.623 4.963 4.340 0.000 0.000 0.268 164 L C -1.971 174.923 176.870 0.040 0.000 0.974 164 L CA -0.788 54.045 54.840 -0.011 0.000 0.826 164 L CB 1.712 43.727 42.059 -0.073 0.000 1.291 164 L HN 0.600 nan 8.230 nan 0.000 0.406 165 L N 4.075 125.375 121.223 0.128 0.000 2.362 165 L HA 0.950 5.290 4.340 0.000 0.000 0.275 165 L C -0.283 176.631 176.870 0.074 0.000 0.998 165 L CA 0.040 54.966 54.840 0.144 0.000 0.820 165 L CB 1.952 44.135 42.059 0.206 0.000 1.270 165 L HN 0.692 nan 8.230 nan 0.000 0.415 166 G N 4.197 113.004 108.800 0.013 0.000 2.544 166 G HA2 0.629 4.589 3.960 0.000 0.000 0.313 166 G HA3 0.629 4.589 3.960 0.000 0.000 0.313 166 G C -1.837 173.010 174.900 -0.088 0.000 1.316 166 G CA -0.419 44.686 45.100 0.008 0.000 0.944 166 G HN 0.480 nan 8.290 nan 0.000 0.489 167 V N 1.520 121.410 119.914 -0.039 0.000 2.577 167 V HA 0.766 4.886 4.120 0.000 0.000 0.303 167 V C 0.690 176.710 176.094 -0.123 0.000 1.042 167 V CA -0.611 61.566 62.300 -0.204 0.000 0.872 167 V CB 1.813 33.507 31.823 -0.215 0.000 0.998 167 V HN 0.949 nan 8.190 nan 0.000 0.423 168 G N 2.984 111.635 108.800 -0.248 0.000 2.377 168 G HA2 0.638 4.598 3.960 0.000 0.000 0.299 168 G HA3 0.638 4.598 3.960 0.000 0.000 0.299 168 G C -1.542 173.214 174.900 -0.240 0.000 1.150 168 G CA -0.156 44.889 45.100 -0.091 0.000 0.847 168 G HN 0.509 nan 8.290 nan 0.000 0.501 169 Y N 1.052 121.442 120.300 0.151 0.000 2.553 169 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 169 Y C -1.615 174.393 175.900 0.180 0.000 1.019 169 Y CA -1.924 56.282 58.100 0.177 0.000 1.032 169 Y CB 3.190 41.777 38.460 0.211 0.000 1.284 169 Y HN 0.405 nan 8.280 nan 0.000 0.466 170 P HA 0.062 nan 4.420 nan 0.000 0.239 170 P C -0.153 177.312 177.300 0.275 0.000 1.188 170 P CA 0.722 63.961 63.100 0.231 0.000 0.794 170 P CB 1.047 32.850 31.700 0.172 0.000 0.937 174 A N 1.661 124.518 122.820 0.063 0.000 1.933 174 A HA -0.063 4.257 4.320 0.000 0.000 0.218 174 A C 2.004 179.626 177.584 0.065 0.000 1.175 174 A CA 1.406 53.526 52.037 0.137 0.000 0.628 174 A CB -0.586 18.589 19.000 0.292 0.000 0.814 174 A HN 0.340 nan 8.150 nan 0.000 0.444 175 I N -0.712 119.748 120.570 -0.183 0.000 2.179 175 I HA -0.270 3.900 4.170 0.000 0.000 0.242 175 I C 2.556 178.642 176.117 -0.051 0.000 1.088 175 I CA 1.851 62.924 61.300 -0.379 0.000 1.357 175 I CB -0.444 37.250 38.000 -0.511 0.000 1.051 175 I HN 0.546 nan 8.210 nan 0.000 0.409 176 E N 1.409 121.572 120.200 -0.061 0.000 2.070 176 E HA -0.264 4.086 4.350 0.000 0.000 0.197 176 E C 2.137 178.740 176.600 0.005 0.000 1.004 176 E CA 1.450 57.837 56.400 -0.022 0.000 0.805 176 E CB 0.156 29.831 29.700 -0.041 0.000 0.744 176 E HN 0.223 nan 8.360 nan 0.000 0.451 177 K N -0.037 120.363 120.400 0.001 0.000 2.097 177 K HA -0.064 4.256 4.320 0.000 0.000 0.205 177 K C 2.278 178.855 176.600 -0.038 0.000 1.050 177 K CA 1.468 57.752 56.287 -0.006 0.000 0.938 177 K CB -0.739 31.767 32.500 0.010 0.000 0.718 177 K HN 0.196 nan 8.250 nan 0.000 0.442 178 T N 0.776 115.309 114.554 -0.035 0.000 2.684 178 T HA -0.141 4.209 4.350 0.000 0.000 0.267 178 T C 1.807 176.305 174.700 -0.337 0.000 1.036 178 T CA 1.391 63.380 62.100 -0.185 0.000 1.148 178 T CB -0.341 68.466 68.868 -0.102 0.000 0.863 178 T HN 0.179 nan 8.240 nan 0.000 0.436 179 Y N 1.479 121.664 120.300 -0.191 0.000 2.373 179 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 179 Y C 2.428 178.214 175.900 -0.190 0.000 1.129 179 Y CA 0.557 58.525 58.100 -0.221 0.000 1.226 179 Y CB -0.231 38.123 38.460 -0.178 0.000 1.000 179 Y HN 0.176 nan 8.280 nan 0.000 0.549 180 D N 0.174 120.563 120.400 -0.018 0.000 2.104 180 D HA -0.223 4.417 4.640 0.000 0.000 0.194 180 D C 1.974 178.229 176.300 -0.075 0.000 0.994 180 D CA 1.597 55.575 54.000 -0.038 0.000 0.830 180 D CB -0.218 40.565 40.800 -0.028 0.000 0.959 180 D HN 0.477 nan 8.370 nan 0.000 0.452 181 E N -0.201 119.930 120.200 -0.114 0.000 2.046 181 E HA -0.116 4.234 4.350 0.000 0.000 0.190 181 E C 2.197 178.705 176.600 -0.153 0.000 0.982 181 E CA 0.168 56.501 56.400 -0.112 0.000 0.800 181 E CB -0.056 29.575 29.700 -0.115 0.000 0.756 181 E HN 0.029 nan 8.360 nan 0.000 0.449 182 L N 0.926 121.955 121.223 -0.323 0.000 2.012 182 L HA -0.169 4.171 4.340 0.000 0.000 0.210 182 L C 2.161 178.786 176.870 -0.408 0.000 1.073 182 L CA 1.550 56.108 54.840 -0.470 0.000 0.748 182 L CB -0.291 41.268 42.059 -0.834 0.000 0.891 182 L HN 0.231 nan 8.230 nan 0.000 0.431 183 L N -0.668 120.343 121.223 -0.353 0.000 2.275 183 L HA -0.080 4.260 4.340 0.000 0.000 0.215 183 L C 1.619 178.485 176.870 -0.008 0.000 1.119 183 L CA 0.761 55.474 54.840 -0.212 0.000 0.790 183 L CB -0.647 41.355 42.059 -0.096 0.000 0.919 183 L HN 0.357 nan 8.230 nan 0.000 0.443 184 A N -1.693 121.120 122.820 -0.012 0.000 3.003 184 A HA 0.154 4.474 4.320 0.000 0.000 0.301 184 A C -0.156 177.460 177.584 0.053 0.000 1.280 184 A CA -0.256 51.795 52.037 0.024 0.000 0.973 184 A CB -0.546 18.452 19.000 -0.003 0.000 1.110 184 A HN 0.242 nan 8.150 nan 0.000 0.590 185 H N 0.313 119.382 119.070 -0.003 0.000 2.538 185 H HA 0.321 4.877 4.556 0.000 0.000 0.353 185 H C 1.074 176.433 175.328 0.052 0.000 1.109 185 H CA 0.361 56.414 56.048 0.009 0.000 1.192 185 H CB 2.255 32.008 29.762 -0.015 0.000 1.555 185 H HN 0.315 nan 8.280 nan 0.000 0.518 186 S N 2.583 118.211 115.700 -0.121 0.000 2.356 186 S HA -0.172 4.298 4.470 0.000 0.000 0.223 186 S C 1.959 176.659 174.600 0.166 0.000 1.032 186 S CA 1.416 59.622 58.200 0.010 0.000 1.005 186 S CB -0.286 62.864 63.200 -0.083 0.000 0.867 186 S HN 0.516 nan 8.310 nan 0.000 0.449 187 S N 0.734 116.654 115.700 0.367 0.000 2.400 187 S HA -0.078 4.392 4.470 0.000 0.000 0.232 187 S C 1.526 176.212 174.600 0.143 0.000 1.025 187 S CA 1.330 59.679 58.200 0.249 0.000 0.993 187 S CB -0.580 62.766 63.200 0.244 0.000 0.808 187 S HN 0.631 nan 8.310 nan 0.000 0.478 188 Y N 2.096 122.448 120.300 0.086 0.000 2.133 188 Y HA -0.087 4.464 4.550 0.000 0.000 0.287 188 Y C 2.160 178.030 175.900 -0.049 0.000 1.134 188 Y CA 1.509 59.592 58.100 -0.028 0.000 1.133 188 Y CB -0.242 38.205 38.460 -0.021 0.000 0.987 188 Y HN 0.073 nan 8.280 nan 0.000 0.502 189 K N 0.003 120.451 120.400 0.081 0.000 2.152 189 K HA -0.241 4.079 4.320 0.000 0.000 0.206 189 K C 2.156 178.698 176.600 -0.097 0.000 1.048 189 K CA 1.683 57.961 56.287 -0.016 0.000 0.933 189 K CB -0.170 32.359 32.500 0.049 0.000 0.721 189 K HN 0.450 nan 8.250 nan 0.000 0.447 190 E N 0.715 120.881 120.200 -0.057 0.000 2.072 190 E HA -0.137 4.213 4.350 0.000 0.000 0.191 190 E C 0.773 177.281 176.600 -0.153 0.000 0.985 190 E CA 0.195 56.580 56.400 -0.025 0.000 0.801 190 E CB 0.101 29.838 29.700 0.061 0.000 0.750 190 E HN 0.020 nan 8.360 nan 0.000 0.452 194 F N 1.434 121.299 119.950 -0.141 0.000 2.838 194 F HA 0.933 5.460 4.527 0.000 0.000 0.329 194 F C -0.108 175.620 175.800 -0.121 0.000 1.116 194 F CA -0.812 57.121 58.000 -0.112 0.000 1.155 194 F CB 0.447 39.384 39.000 -0.105 0.000 1.106 194 F HN 0.421 nan 8.300 nan 0.000 0.538 195 A N 1.474 123.996 122.820 -0.497 0.000 2.422 195 A HA 0.639 4.959 4.320 0.000 0.000 0.302 195 A C -1.219 176.240 177.584 -0.208 0.000 1.041 195 A CA -0.777 51.052 52.037 -0.347 0.000 0.708 195 A CB 1.457 20.037 19.000 -0.701 0.000 1.257 195 A HN 0.250 nan 8.150 nan 0.000 0.414 196 K N 2.714 123.087 120.400 -0.045 0.000 2.339 196 K HA 0.523 4.843 4.320 0.000 0.000 0.264 196 K C -1.003 175.622 176.600 0.040 0.000 0.986 196 K CA -0.444 55.834 56.287 -0.014 0.000 0.866 196 K CB 1.295 33.805 32.500 0.018 0.000 1.103 196 K HN 0.501 nan 8.250 nan 0.000 0.441 197 V N 5.164 125.099 119.914 0.035 0.000 2.529 197 V HA -0.044 4.076 4.120 0.000 0.000 0.292 197 V C 0.245 176.385 176.094 0.077 0.000 1.028 197 V CA -0.063 62.288 62.300 0.085 0.000 1.074 197 V CB 0.169 32.054 31.823 0.103 0.000 0.958 197 V HN 0.896 nan 8.190 nan 0.000 0.481 201 N N 3.750 122.481 118.700 0.051 0.000 2.396 201 N HA 0.497 5.237 4.740 0.000 0.000 0.275 201 N C -1.151 174.390 175.510 0.052 0.000 1.218 201 N CA -0.561 52.515 53.050 0.043 0.000 0.812 201 N CB 2.111 40.632 38.487 0.056 0.000 1.592 201 N HN 0.417 nan 8.380 nan 0.000 0.480 202 I N 1.762 122.357 120.570 0.041 0.000 2.359 202 I HA 0.464 4.635 4.170 0.000 0.000 0.294 202 I C -0.003 176.176 176.117 0.103 0.000 0.987 202 I CA -0.613 60.727 61.300 0.067 0.000 1.225 202 I CB 1.307 39.307 38.000 -0.001 0.000 1.366 202 I HN 0.251 nan 8.210 nan 0.000 0.466 203 I N 5.686 126.343 120.570 0.146 0.000 2.377 203 I HA 0.319 4.489 4.170 0.000 0.000 0.293 203 I C -0.027 176.215 176.117 0.208 0.000 0.987 203 I CA -0.746 60.629 61.300 0.125 0.000 1.185 203 I CB 1.649 39.692 38.000 0.071 0.000 1.341 203 I HN 0.513 nan 8.210 nan 0.000 0.455 204 K N 6.792 127.289 120.400 0.161 0.000 2.234 204 K HA 0.381 4.701 4.320 0.000 0.000 0.277 204 K C -0.461 176.108 176.600 -0.052 0.000 1.038 204 K CA -0.687 55.652 56.287 0.086 0.000 0.888 204 K CB 0.749 33.340 32.500 0.151 0.000 1.091 204 K HN 0.435 nan 8.250 nan 0.000 0.467 205 I N 6.250 126.743 120.570 -0.129 0.000 2.598 205 I HA -0.001 4.169 4.170 0.000 0.000 0.284 205 I C 0.570 176.652 176.117 -0.059 0.000 1.140 205 I CA 0.259 61.519 61.300 -0.067 0.000 1.420 205 I CB -0.098 37.873 38.000 -0.048 0.000 1.387 205 I HN 0.647 nan 8.210 nan 0.000 0.553 206 L N 0.000 121.224 121.223 0.002 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.861 54.840 0.036 0.000 0.813 206 L CB 0.000 42.106 42.059 0.078 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502