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 1uzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 E N 2.319 122.515 120.200 -0.007 0.000 2.081 2 E HA 0.638 5.139 4.350 0.253 0.000 0.276 2 E C -0.596 175.997 176.600 -0.012 0.000 0.950 2 E CA -0.309 56.098 56.400 0.011 0.000 0.776 2 E CB 1.834 31.540 29.700 0.011 0.000 1.094 2 E HN 0.702 nan 8.360 nan 0.000 0.402 3 T N 3.115 117.666 114.554 -0.007 0.000 2.908 3 T HA 0.622 5.123 4.350 0.253 0.000 0.290 3 T C -0.558 174.114 174.700 -0.046 0.000 1.034 3 T CA -0.570 61.484 62.100 -0.077 0.000 1.010 3 T CB 1.262 70.083 68.868 -0.078 0.000 1.068 3 T HN 0.368 nan 8.240 nan 0.000 0.481 4 I N 1.882 122.380 120.570 -0.120 0.000 2.827 4 I HA 0.694 5.016 4.170 0.253 0.000 0.298 4 I C -1.381 174.679 176.117 -0.095 0.000 1.235 4 I CA -0.318 60.984 61.300 0.003 0.000 1.021 4 I CB 1.876 39.971 38.000 0.158 0.000 1.259 4 I HN 0.870 nan 8.210 nan 0.000 0.427 5 S N 5.411 121.105 115.700 -0.010 0.000 2.565 5 S HA 0.749 5.371 4.470 0.253 0.000 0.274 5 S C -1.262 173.296 174.600 -0.070 0.000 1.144 5 S CA -0.730 57.405 58.200 -0.108 0.000 0.849 5 S CB 1.645 64.826 63.200 -0.031 0.000 1.103 5 S HN 0.826 nan 8.310 nan 0.000 0.455 6 F N -1.390 118.434 119.950 -0.210 0.000 2.645 6 F HA 0.915 5.582 4.527 0.234 0.000 0.310 6 F C -0.690 174.893 175.800 -0.363 0.000 1.102 6 F CA -0.814 56.958 58.000 -0.379 0.000 0.952 6 F CB 1.520 40.104 39.000 -0.693 0.000 1.326 6 F HN 0.824 nan 8.300 nan 0.000 0.456 7 S N 1.666 117.266 115.700 -0.167 0.000 2.689 7 S HA 0.648 5.270 4.470 0.253 0.000 0.274 7 S C -2.059 172.401 174.600 -0.234 0.000 1.176 7 S CA -0.391 57.739 58.200 -0.118 0.000 1.014 7 S CB 0.164 63.314 63.200 -0.084 0.000 1.071 7 S HN 0.555 nan 8.310 nan 0.000 0.478 8 F N 3.862 123.886 119.950 0.124 0.000 2.293 8 F HA 0.284 4.962 4.527 0.252 0.000 0.370 8 F C 1.741 177.483 175.800 -0.097 0.000 1.090 8 F CA -0.630 57.367 58.000 -0.005 0.000 1.133 8 F CB 1.438 40.394 39.000 -0.073 0.000 1.360 8 F HN 0.693 nan 8.300 nan 0.000 0.489 9 S N 0.568 116.309 115.700 0.068 0.000 2.474 9 S HA -0.060 4.561 4.470 0.253 0.000 0.235 9 S C 0.415 175.011 174.600 -0.007 0.000 0.997 9 S CA 0.827 59.050 58.200 0.037 0.000 0.949 9 S CB -0.366 62.853 63.200 0.032 0.000 0.766 9 S HN 0.713 nan 8.310 nan 0.000 0.517 10 E N -0.813 119.354 120.200 -0.054 0.000 2.447 10 E HA 0.467 4.969 4.350 0.253 0.000 0.279 10 E C -1.812 174.667 176.600 -0.202 0.000 1.053 10 E CA -0.964 55.362 56.400 -0.122 0.000 0.840 10 E CB 0.283 30.009 29.700 0.044 0.000 1.409 10 E HN 0.154 nan 8.360 nan 0.000 0.461 11 F N 0.566 120.623 119.950 0.177 0.000 2.492 11 F HA 0.406 5.080 4.527 0.246 0.000 0.327 11 F C 0.172 176.026 175.800 0.091 0.000 1.079 11 F CA -0.662 57.395 58.000 0.096 0.000 0.967 11 F CB 1.800 40.803 39.000 0.005 0.000 1.169 11 F HN 0.429 nan 8.300 nan 0.000 0.472 12 E N 1.547 121.912 120.200 0.275 0.000 2.256 12 E HA 0.527 5.029 4.350 0.253 0.000 0.268 12 E C -3.128 173.546 176.600 0.123 0.000 0.877 12 E CA -2.581 53.925 56.400 0.177 0.000 0.757 12 E CB 1.921 31.718 29.700 0.160 0.000 1.183 12 E HN 0.164 nan 8.360 nan 0.000 0.418 13 P HA 0.111 nan 4.420 nan 0.000 0.267 13 P C 0.725 178.053 177.300 0.047 0.000 1.205 13 P CA 1.217 64.346 63.100 0.049 0.000 0.765 13 P CB 0.941 32.664 31.700 0.040 0.000 0.828 14 G N 2.652 111.471 108.800 0.030 0.000 2.308 14 G HA2 -0.250 3.861 3.960 0.253 0.000 0.221 14 G HA3 -0.250 3.861 3.960 0.253 0.000 0.221 14 G C 0.527 175.452 174.900 0.040 0.000 1.032 14 G CA -0.348 44.770 45.100 0.029 0.000 0.623 14 G HN 0.687 nan 8.290 nan 0.000 0.506 15 N N 2.133 120.875 118.700 0.070 0.000 2.414 15 N HA 0.026 4.917 4.740 0.253 0.000 0.268 15 N C 1.288 176.838 175.510 0.066 0.000 1.286 15 N CA 1.034 54.144 53.050 0.099 0.000 0.896 15 N CB -0.233 38.365 38.487 0.184 0.000 1.093 15 N HN 0.802 nan 8.380 nan 0.000 0.480 16 N N 2.195 120.921 118.700 0.044 0.000 2.434 16 N HA -0.028 4.864 4.740 0.253 0.000 0.196 16 N C -0.335 175.165 175.510 -0.017 0.000 1.183 16 N CA -0.368 52.684 53.050 0.002 0.000 0.849 16 N CB 0.340 38.819 38.487 -0.014 0.000 0.992 16 N HN 0.416 nan 8.380 nan 0.000 0.460 17 D N 0.706 121.136 120.400 0.050 0.000 2.317 17 D HA 0.100 4.891 4.640 0.253 0.000 0.211 17 D C 0.284 176.560 176.300 -0.041 0.000 0.966 17 D CA 0.545 54.556 54.000 0.019 0.000 0.876 17 D CB 0.605 41.582 40.800 0.294 0.000 0.927 17 D HN 0.370 nan 8.370 nan 0.000 0.519 18 L N 0.715 121.935 121.223 -0.006 0.000 2.333 18 L HA 0.279 4.770 4.340 0.253 0.000 0.280 18 L C -0.089 176.734 176.870 -0.077 0.000 1.004 18 L CA -0.374 54.431 54.840 -0.059 0.000 0.820 18 L CB 2.269 44.243 42.059 -0.142 0.000 1.247 18 L HN -0.343 nan 8.230 nan 0.000 0.416 19 T N 4.520 119.028 114.554 -0.077 0.000 2.771 19 T HA 0.504 5.006 4.350 0.253 0.000 0.291 19 T C -0.025 174.629 174.700 -0.076 0.000 0.954 19 T CA -0.296 61.760 62.100 -0.074 0.000 1.045 19 T CB 0.699 69.525 68.868 -0.070 0.000 0.917 19 T HN 0.266 nan 8.240 nan 0.000 0.484 20 L N 3.936 125.110 121.223 -0.082 0.000 2.309 20 L HA 0.506 4.997 4.340 0.253 0.000 0.282 20 L C 0.312 177.135 176.870 -0.078 0.000 1.036 20 L CA -0.672 54.112 54.840 -0.095 0.000 0.806 20 L CB 1.205 43.203 42.059 -0.102 0.000 1.220 20 L HN 0.520 nan 8.230 nan 0.000 0.429 21 Q N 1.409 121.161 119.800 -0.080 0.000 2.423 21 Q HA 0.624 5.116 4.340 0.253 0.000 0.278 21 Q C 0.307 176.255 176.000 -0.086 0.000 1.097 21 Q CA -0.308 55.451 55.803 -0.074 0.000 0.809 21 Q CB 2.605 31.305 28.738 -0.062 0.000 1.391 21 Q HN 0.804 nan 8.270 nan 0.000 0.428 22 G N 1.254 110.003 108.800 -0.085 0.000 2.556 22 G HA2 -0.384 3.727 3.960 0.253 0.000 0.283 22 G HA3 -0.384 3.727 3.960 0.253 0.000 0.283 22 G C 0.558 175.405 174.900 -0.088 0.000 1.177 22 G CA 0.297 45.341 45.100 -0.093 0.000 0.978 22 G HN 0.873 nan 8.290 nan 0.000 0.554 23 A N 0.448 123.213 122.820 -0.092 0.000 2.169 23 A HA 0.685 5.157 4.320 0.253 0.000 0.212 23 A C 1.802 179.338 177.584 -0.080 0.000 1.153 23 A CA 1.659 53.648 52.037 -0.081 0.000 0.756 23 A CB -0.693 18.261 19.000 -0.077 0.000 0.813 23 A HN 2.472 nan 8.150 nan 0.000 0.471 24 A N 0.773 123.534 122.820 -0.097 0.000 2.546 24 A HA 0.439 4.911 4.320 0.253 0.000 0.243 24 A C 0.246 177.765 177.584 -0.108 0.000 1.063 24 A CA 0.622 52.590 52.037 -0.115 0.000 0.757 24 A CB -0.668 18.244 19.000 -0.146 0.000 0.991 24 A HN 1.137 nan 8.150 nan 0.000 0.503 25 I N -0.501 120.003 120.570 -0.109 0.000 2.894 25 I HA 0.661 4.983 4.170 0.253 0.000 0.302 25 I C -0.992 175.064 176.117 -0.102 0.000 1.188 25 I CA -1.107 60.139 61.300 -0.090 0.000 1.014 25 I CB 2.134 40.101 38.000 -0.055 0.000 1.242 25 I HN 0.431 nan 8.210 nan 0.000 0.430 26 I N 4.013 124.535 120.570 -0.081 0.000 2.312 26 I HA 0.272 4.594 4.170 0.253 0.000 0.290 26 I C 0.771 176.891 176.117 0.005 0.000 1.008 26 I CA -0.445 60.824 61.300 -0.052 0.000 1.226 26 I CB 1.880 39.862 38.000 -0.030 0.000 1.371 26 I HN 0.773 nan 8.210 nan 0.000 0.468 27 T N 1.503 116.075 114.554 0.029 0.000 2.828 27 T HA 0.054 4.556 4.350 0.253 0.000 0.290 27 T C 0.835 175.576 174.700 0.068 0.000 1.019 27 T CA -0.440 61.687 62.100 0.046 0.000 1.031 27 T CB 1.467 70.369 68.868 0.057 0.000 1.001 27 T HN 0.606 nan 8.240 nan 0.000 0.531 28 Q N 1.386 121.221 119.800 0.059 0.000 2.135 28 Q HA -0.143 4.349 4.340 0.253 0.000 0.204 28 Q C 2.168 178.216 176.000 0.080 0.000 0.981 28 Q CA 2.398 58.238 55.803 0.062 0.000 0.856 28 Q CB -0.899 27.869 28.738 0.050 0.000 0.902 28 Q HN 0.904 nan 8.270 nan 0.000 0.425 29 S N -1.713 114.040 115.700 0.089 0.000 2.603 29 S HA 0.159 4.780 4.470 0.253 0.000 0.229 29 S C 1.360 176.044 174.600 0.140 0.000 0.972 29 S CA 0.465 58.729 58.200 0.105 0.000 0.935 29 S CB -0.339 62.926 63.200 0.109 0.000 0.769 29 S HN 0.780 nan 8.310 nan 0.000 0.536 30 G N 0.007 108.899 108.800 0.153 0.000 2.132 30 G HA2 -0.212 3.900 3.960 0.253 0.000 0.234 30 G HA3 -0.212 3.900 3.960 0.253 0.000 0.234 30 G C -0.081 175.002 174.900 0.305 0.000 0.989 30 G CA -0.022 45.204 45.100 0.210 0.000 0.676 30 G HN 0.655 nan 8.290 nan 0.000 0.522 31 V N 0.803 120.862 119.914 0.243 0.000 2.472 31 V HA 0.673 4.944 4.120 0.253 0.000 0.290 31 V C 0.471 176.615 176.094 0.082 0.000 1.037 31 V CA -0.851 61.586 62.300 0.227 0.000 0.908 31 V CB 1.768 33.691 31.823 0.166 0.000 0.985 31 V HN 0.437 nan 8.190 nan 0.000 0.454 32 L N 5.036 126.241 121.223 -0.031 0.000 2.261 32 L HA 0.418 4.909 4.340 0.253 0.000 0.289 32 L C 0.088 176.829 176.870 -0.214 0.000 1.059 32 L CA 0.416 55.069 54.840 -0.313 0.000 0.816 32 L CB 0.869 42.408 42.059 -0.866 0.000 1.191 32 L HN 0.697 nan 8.230 nan 0.000 0.431 33 Q N 5.363 125.075 119.800 -0.147 0.000 2.456 33 Q HA 0.244 4.736 4.340 0.253 0.000 0.234 33 Q C 0.870 176.814 176.000 -0.093 0.000 1.061 33 Q CA -0.205 55.546 55.803 -0.087 0.000 0.896 33 Q CB 1.237 29.950 28.738 -0.042 0.000 1.233 33 Q HN 0.806 nan 8.270 nan 0.000 0.506 34 L N 0.811 121.980 121.223 -0.091 0.000 2.083 34 L HA -0.095 4.397 4.340 0.253 0.000 0.209 34 L C 1.159 177.991 176.870 -0.063 0.000 1.083 34 L CA 1.052 55.830 54.840 -0.104 0.000 0.752 34 L CB -0.245 41.743 42.059 -0.118 0.000 0.899 34 L HN 0.548 nan 8.230 nan 0.000 0.433 35 T N -2.888 111.676 114.554 0.016 0.000 2.856 35 T HA 0.269 4.771 4.350 0.253 0.000 0.283 35 T C -0.302 174.420 174.700 0.036 0.000 1.008 35 T CA -0.957 61.167 62.100 0.039 0.000 0.997 35 T CB 2.154 71.119 68.868 0.162 0.000 0.992 35 T HN -0.038 nan 8.240 nan 0.000 0.454 36 K N 2.342 122.747 120.400 0.008 0.000 2.504 36 K HA 0.037 4.509 4.320 0.253 0.000 0.278 36 K C -0.516 176.101 176.600 0.028 0.000 1.025 36 K CA -0.056 56.233 56.287 0.003 0.000 1.093 36 K CB 0.084 32.572 32.500 -0.019 0.000 0.873 36 K HN 0.493 nan 8.250 nan 0.000 0.483 37 I N 4.772 125.355 120.570 0.022 0.000 2.330 37 I HA 0.133 4.454 4.170 0.253 0.000 0.289 37 I C 0.508 176.643 176.117 0.029 0.000 1.001 37 I CA -0.580 60.739 61.300 0.031 0.000 1.193 37 I CB 0.815 38.831 38.000 0.027 0.000 1.345 37 I HN 0.748 nan 8.210 nan 0.000 0.461 38 N N 4.340 123.065 118.700 0.042 0.000 2.235 38 N HA -0.011 4.880 4.740 0.253 0.000 0.231 38 N C 1.240 176.771 175.510 0.035 0.000 1.330 38 N CA -0.231 52.843 53.050 0.041 0.000 0.898 38 N CB 0.621 39.145 38.487 0.063 0.000 1.151 38 N HN 0.561 nan 8.380 nan 0.000 0.472 39 Q N 0.307 120.127 119.800 0.034 0.000 2.230 39 Q HA -0.130 4.362 4.340 0.253 0.000 0.202 39 Q C 0.665 176.685 176.000 0.033 0.000 0.963 39 Q CA 1.055 56.875 55.803 0.029 0.000 0.866 39 Q CB -0.365 28.389 28.738 0.026 0.000 0.931 39 Q HN 0.578 nan 8.270 nan 0.000 0.452 40 N N 0.794 119.518 118.700 0.040 0.000 2.521 40 N HA 0.018 4.910 4.740 0.253 0.000 0.188 40 N C 1.042 176.573 175.510 0.035 0.000 1.146 40 N CA 1.051 54.125 53.050 0.041 0.000 0.893 40 N CB 0.290 38.809 38.487 0.054 0.000 0.975 40 N HN 0.475 nan 8.380 nan 0.000 0.451 41 G N -0.680 108.139 108.800 0.033 0.000 2.175 41 G HA2 -0.255 3.856 3.960 0.253 0.000 0.244 41 G HA3 -0.255 3.856 3.960 0.253 0.000 0.244 41 G C -0.165 174.747 174.900 0.020 0.000 0.982 41 G CA 0.338 45.453 45.100 0.026 0.000 0.641 41 G HN 0.361 nan 8.290 nan 0.000 0.527 42 M N 1.407 121.026 119.600 0.031 0.000 2.644 42 M HA 0.453 5.084 4.480 0.253 0.000 0.316 42 M C -2.300 174.034 176.300 0.057 0.000 1.200 42 M CA -2.217 53.098 55.300 0.025 0.000 0.944 42 M CB 2.082 34.699 32.600 0.027 0.000 1.691 42 M HN -0.064 nan 8.290 nan 0.000 0.471 43 P HA 0.200 nan 4.420 nan 0.000 0.276 43 P C -1.259 176.132 177.300 0.152 0.000 1.235 43 P CA -0.175 62.978 63.100 0.089 0.000 0.772 43 P CB 0.597 32.338 31.700 0.068 0.000 0.871 44 A N 5.682 128.584 122.820 0.136 0.000 2.354 44 A HA 0.489 4.960 4.320 0.253 0.000 0.269 44 A C 0.391 178.094 177.584 0.198 0.000 1.109 44 A CA -0.809 51.325 52.037 0.162 0.000 0.800 44 A CB 0.137 19.163 19.000 0.043 0.000 1.045 44 A HN 0.660 nan 8.150 nan 0.000 0.489 45 W N 0.893 122.238 121.300 0.075 0.000 2.089 45 W HA 0.447 5.257 4.660 0.250 0.000 0.362 45 W C -0.270 176.300 176.519 0.085 0.000 1.362 45 W CA -0.170 57.220 57.345 0.075 0.000 1.460 45 W CB -0.462 29.026 29.460 0.048 0.000 1.204 45 W HN 0.850 nan 8.180 nan 0.000 0.657 46 D N 0.273 120.750 120.400 0.127 0.000 2.723 46 D HA -0.219 4.572 4.640 0.253 0.000 0.236 46 D C -0.904 175.313 176.300 -0.138 0.000 1.138 46 D CA 1.459 55.431 54.000 -0.047 0.000 0.676 46 D CB -1.030 39.400 40.800 -0.616 0.000 1.069 46 D HN 0.547 nan 8.370 nan 0.000 0.430 47 S N -0.599 115.074 115.700 -0.045 0.000 2.513 47 S HA 0.810 5.431 4.470 0.253 0.000 0.299 47 S C -0.674 173.877 174.600 -0.083 0.000 1.087 47 S CA -0.159 57.994 58.200 -0.079 0.000 1.012 47 S CB 1.804 64.978 63.200 -0.044 0.000 1.044 47 S HN 0.159 nan 8.310 nan 0.000 0.485 48 T N 2.709 117.191 114.554 -0.120 0.000 2.971 48 T HA 0.743 5.245 4.350 0.253 0.000 0.304 48 T C -0.316 174.303 174.700 -0.136 0.000 1.038 48 T CA -0.643 61.370 62.100 -0.145 0.000 1.007 48 T CB 1.523 70.284 68.868 -0.178 0.000 1.055 48 T HN 0.901 nan 8.240 nan 0.000 0.451 49 G N 2.089 110.803 108.800 -0.144 0.000 2.704 49 G HA2 0.831 4.942 3.960 0.253 0.000 0.293 49 G HA3 0.831 4.942 3.960 0.253 0.000 0.293 49 G C -1.617 173.199 174.900 -0.141 0.000 1.421 49 G CA -1.026 43.995 45.100 -0.131 0.000 0.870 49 G HN 0.782 nan 8.290 nan 0.000 0.492 50 R N -1.122 119.305 120.500 -0.121 0.000 2.733 50 R HA 0.795 5.286 4.340 0.253 0.000 0.272 50 R C -1.773 174.469 176.300 -0.096 0.000 1.029 50 R CA -0.880 55.163 56.100 -0.096 0.000 0.888 50 R CB 1.553 31.839 30.300 -0.024 0.000 1.251 50 R HN 0.666 nan 8.270 nan 0.000 0.464 51 T N 0.848 115.342 114.554 -0.100 0.000 2.912 51 T HA 0.636 5.137 4.350 0.253 0.000 0.299 51 T C -1.206 173.480 174.700 -0.023 0.000 1.052 51 T CA -0.689 61.351 62.100 -0.100 0.000 0.996 51 T CB 1.145 69.895 68.868 -0.196 0.000 1.070 51 T HN 0.453 nan 8.240 nan 0.000 0.465 52 L N 3.649 124.882 121.223 0.016 0.000 2.354 52 L HA 0.550 5.042 4.340 0.253 0.000 0.269 52 L C -0.988 175.931 176.870 0.082 0.000 1.005 52 L CA -1.382 53.482 54.840 0.039 0.000 0.819 52 L CB 1.866 43.918 42.059 -0.012 0.000 1.311 52 L HN 0.652 nan 8.230 nan 0.000 0.423 53 Y N 0.758 121.019 120.300 -0.065 0.000 2.377 53 Y HA 0.048 4.747 4.550 0.249 0.000 0.330 53 Y C 1.397 177.218 175.900 -0.132 0.000 1.108 53 Y CA 0.054 58.022 58.100 -0.220 0.000 1.308 53 Y CB 1.312 39.505 38.460 -0.444 0.000 1.216 53 Y HN 0.663 nan 8.280 nan 0.000 0.518 54 T N 4.233 118.406 114.554 -0.634 0.000 2.803 54 T HA -0.132 4.370 4.350 0.253 0.000 0.269 54 T C 0.235 174.690 174.700 -0.408 0.000 1.052 54 T CA 1.445 63.269 62.100 -0.460 0.000 1.136 54 T CB -0.175 68.449 68.868 -0.407 0.000 0.864 54 T HN 0.442 nan 8.240 nan 0.000 0.467 55 K N 2.062 122.108 120.400 -0.591 0.000 2.130 55 K HA 0.336 4.808 4.320 0.253 0.000 0.268 55 K C -2.589 174.035 176.600 0.040 0.000 0.983 55 K CA -2.172 53.997 56.287 -0.197 0.000 0.893 55 K CB 1.116 33.560 32.500 -0.093 0.000 1.066 55 K HN 0.081 nan 8.250 nan 0.000 0.450 56 P HA 0.119 nan 4.420 nan 0.000 0.276 56 P C -0.720 176.813 177.300 0.388 0.000 1.244 56 P CA -0.454 62.775 63.100 0.215 0.000 0.801 56 P CB 0.927 32.738 31.700 0.185 0.000 1.006 57 V N 1.878 121.991 119.914 0.331 0.000 2.459 57 V HA 0.187 4.459 4.120 0.253 0.000 0.295 57 V C 0.392 176.492 176.094 0.009 0.000 1.029 57 V CA -0.618 61.819 62.300 0.229 0.000 0.874 57 V CB 0.819 32.720 31.823 0.131 0.000 0.985 57 V HN 0.617 nan 8.190 nan 0.000 0.438 58 H N 3.776 122.546 119.070 -0.501 0.000 3.067 58 H HA 0.224 4.931 4.556 0.251 0.000 0.265 58 H C 0.715 175.782 175.328 -0.435 0.000 1.234 58 H CA -0.469 54.905 56.048 -1.123 0.000 1.452 58 H CB 0.848 29.821 29.762 -1.314 0.000 1.527 58 H HN 0.636 nan 8.280 nan 0.000 0.486 59 I N 6.084 126.608 120.570 -0.076 0.000 2.584 59 I HA -0.019 4.303 4.170 0.253 0.000 0.255 59 I C -0.055 176.205 176.117 0.238 0.000 1.145 59 I CA 0.521 61.894 61.300 0.122 0.000 1.462 59 I CB 0.210 38.332 38.000 0.204 0.000 1.102 59 I HN 0.569 nan 8.210 nan 0.000 0.433 60 W N -0.670 120.583 121.300 -0.079 0.000 3.146 60 W HA 0.451 5.260 4.660 0.248 0.000 0.319 60 W C -1.885 174.598 176.519 -0.060 0.000 1.258 60 W CA -1.350 55.947 57.345 -0.081 0.000 1.189 60 W CB 0.495 29.965 29.460 0.016 0.000 1.412 60 W HN -0.095 nan 8.180 nan 0.000 0.567 61 D N 2.356 122.768 120.400 0.020 0.000 2.471 61 D HA 0.229 5.021 4.640 0.253 0.000 0.245 61 D C 1.161 177.458 176.300 -0.006 0.000 1.116 61 D CA -0.478 53.471 54.000 -0.085 0.000 0.853 61 D CB 1.425 42.191 40.800 -0.058 0.000 1.123 61 D HN 0.214 nan 8.370 nan 0.000 0.540 62 M N 2.450 121.904 119.600 -0.243 0.000 2.080 62 M HA -0.146 4.485 4.480 0.253 0.000 0.260 62 M C 1.346 177.697 176.300 0.086 0.000 1.068 62 M CA 1.819 57.093 55.300 -0.043 0.000 1.109 62 M CB -0.748 31.759 32.600 -0.156 0.000 1.342 62 M HN 0.508 nan 8.290 nan 0.000 0.405 63 T N 0.247 114.824 114.554 0.040 0.000 2.622 63 T HA -0.133 4.368 4.350 0.253 0.000 0.266 63 T C 1.632 176.373 174.700 0.068 0.000 1.047 63 T CA 2.657 64.790 62.100 0.054 0.000 1.159 63 T CB -0.597 68.296 68.868 0.041 0.000 0.863 63 T HN 0.654 nan 8.240 nan 0.000 0.422 64 T N -1.272 113.321 114.554 0.065 0.000 3.043 64 T HA 0.308 4.810 4.350 0.253 0.000 0.263 64 T C 1.877 176.630 174.700 0.088 0.000 1.094 64 T CA 1.082 63.220 62.100 0.062 0.000 1.127 64 T CB -0.329 68.564 68.868 0.041 0.000 0.905 64 T HN 0.605 nan 8.240 nan 0.000 0.490 65 G N 1.814 110.699 108.800 0.141 0.000 2.184 65 G HA2 -0.285 3.826 3.960 0.253 0.000 0.264 65 G HA3 -0.285 3.826 3.960 0.253 0.000 0.264 65 G C 0.322 175.322 174.900 0.167 0.000 0.975 65 G CA 0.522 45.735 45.100 0.189 0.000 0.642 65 G HN 1.197 nan 8.290 nan 0.000 0.536 66 T N -1.432 113.196 114.554 0.124 0.000 2.918 66 T HA 0.575 5.077 4.350 0.253 0.000 0.302 66 T C 0.091 174.872 174.700 0.137 0.000 1.045 66 T CA -0.001 62.150 62.100 0.085 0.000 1.114 66 T CB 2.538 71.418 68.868 0.021 0.000 0.965 66 T HN 0.938 nan 8.240 nan 0.000 0.540 67 V N 1.700 121.681 119.914 0.112 0.000 2.656 67 V HA 0.711 4.983 4.120 0.253 0.000 0.307 67 V C 0.491 176.667 176.094 0.138 0.000 1.051 67 V CA -1.308 61.090 62.300 0.163 0.000 0.893 67 V CB 1.463 33.371 31.823 0.142 0.000 0.999 67 V HN 1.328 nan 8.190 nan 0.000 0.426 68 A N 3.095 126.029 122.820 0.191 0.000 2.340 68 A HA 0.726 5.197 4.320 0.253 0.000 0.268 68 A C 0.323 178.090 177.584 0.306 0.000 1.100 68 A CA -0.140 52.013 52.037 0.192 0.000 0.803 68 A CB 0.557 19.663 19.000 0.176 0.000 1.043 68 A HN 0.756 nan 8.150 nan 0.000 0.488 69 S N 0.203 116.017 115.700 0.190 0.000 2.565 69 S HA 0.812 5.433 4.470 0.253 0.000 0.290 69 S C -0.667 174.067 174.600 0.224 0.000 1.150 69 S CA -0.260 58.003 58.200 0.104 0.000 1.058 69 S CB 0.645 63.814 63.200 -0.051 0.000 1.032 69 S HN 0.788 nan 8.310 nan 0.000 0.510 70 F N -0.205 119.805 119.950 0.100 0.000 2.715 70 F HA 0.847 5.518 4.527 0.240 0.000 0.318 70 F C -0.855 174.897 175.800 -0.080 0.000 1.141 70 F CA -1.016 56.953 58.000 -0.052 0.000 0.950 70 F CB 1.339 40.283 39.000 -0.094 0.000 1.374 70 F HN 0.533 nan 8.300 nan 0.000 0.477 71 E N 0.181 120.381 120.200 0.001 0.000 2.363 71 E HA 0.502 5.003 4.350 0.253 0.000 0.281 71 E C -2.059 174.471 176.600 -0.117 0.000 0.953 71 E CA -0.615 55.755 56.400 -0.050 0.000 0.778 71 E CB 2.553 32.187 29.700 -0.109 0.000 1.220 71 E HN 0.947 nan 8.360 nan 0.000 0.431 72 T N 2.571 117.138 114.554 0.022 0.000 2.933 72 T HA 0.617 5.119 4.350 0.253 0.000 0.305 72 T C -1.518 173.288 174.700 0.176 0.000 1.092 72 T CA -0.541 61.632 62.100 0.120 0.000 1.008 72 T CB 1.008 70.017 68.868 0.235 0.000 1.102 72 T HN 0.455 nan 8.240 nan 0.000 0.469 73 R N 2.360 123.043 120.500 0.304 0.000 2.725 73 R HA 0.811 5.303 4.340 0.253 0.000 0.277 73 R C -1.428 175.204 176.300 0.554 0.000 0.987 73 R CA -0.823 55.424 56.100 0.244 0.000 0.901 73 R CB 1.914 32.273 30.300 0.099 0.000 1.207 73 R HN 0.642 nan 8.270 nan 0.000 0.463 74 F N -2.241 117.863 119.950 0.255 0.000 2.719 74 F HA 0.586 5.310 4.527 0.327 0.000 0.309 74 F C -1.330 174.593 175.800 0.204 0.000 1.138 74 F CA -0.974 57.203 58.000 0.295 0.000 0.943 74 F CB 1.608 40.781 39.000 0.289 0.000 1.304 74 F HN 0.225 nan 8.300 nan 0.000 0.445 75 S N 1.758 117.720 115.700 0.437 0.000 2.473 75 S HA 0.841 5.462 4.470 0.253 0.000 0.307 75 S C -1.225 173.671 174.600 0.493 0.000 1.094 75 S CA -0.609 57.763 58.200 0.286 0.000 1.070 75 S CB 1.340 64.691 63.200 0.252 0.000 1.019 75 S HN 0.771 nan 8.310 nan 0.000 0.480 76 F N -0.111 120.001 119.950 0.270 0.000 2.664 76 F HA 0.910 5.634 4.527 0.328 0.000 0.317 76 F C -0.641 175.324 175.800 0.275 0.000 1.108 76 F CA -1.046 57.083 58.000 0.216 0.000 0.957 76 F CB 1.167 40.254 39.000 0.145 0.000 1.365 76 F HN 0.501 nan 8.300 nan 0.000 0.475 77 S N 1.241 117.233 115.700 0.487 0.000 2.536 77 S HA 0.805 5.427 4.470 0.253 0.000 0.271 77 S C -1.537 173.298 174.600 0.390 0.000 1.134 77 S CA -0.679 57.754 58.200 0.388 0.000 0.897 77 S CB 1.488 64.950 63.200 0.436 0.000 1.094 77 S HN 0.823 nan 8.310 nan 0.000 0.473 78 I N 1.803 122.578 120.570 0.342 0.000 2.436 78 I HA 0.445 4.766 4.170 0.253 0.000 0.289 78 I C -0.352 175.829 176.117 0.107 0.000 1.010 78 I CA -0.386 61.024 61.300 0.184 0.000 1.098 78 I CB 2.029 40.171 38.000 0.237 0.000 1.266 78 I HN 0.718 nan 8.210 nan 0.000 0.434 79 E N 5.901 126.116 120.200 0.024 0.000 2.158 79 E HA 0.353 4.855 4.350 0.253 0.000 0.271 79 E C -1.145 175.441 176.600 -0.024 0.000 0.911 79 E CA -0.641 55.765 56.400 0.010 0.000 0.767 79 E CB 1.855 31.558 29.700 0.006 0.000 1.120 79 E HN 0.485 nan 8.360 nan 0.000 0.405 80 Q N 4.155 123.947 119.800 -0.014 0.000 2.462 80 Q HA 0.188 4.680 4.340 0.253 0.000 0.247 80 Q C -1.647 174.322 176.000 -0.052 0.000 1.044 80 Q CA -1.640 54.155 55.803 -0.013 0.000 0.803 80 Q CB 1.428 30.177 28.738 0.019 0.000 1.190 80 Q HN 0.426 nan 8.270 nan 0.000 0.507 81 P HA -0.153 nan 4.420 nan 0.000 0.219 81 P C -0.409 176.680 177.300 -0.351 0.000 1.150 81 P CA 1.225 64.140 63.100 -0.307 0.000 0.814 81 P CB 0.376 31.773 31.700 -0.504 0.000 0.787 82 Y N -1.077 119.232 120.300 0.014 0.000 2.528 82 Y HA 0.292 4.993 4.550 0.252 0.000 0.335 82 Y C 2.053 177.955 175.900 0.004 0.000 1.093 82 Y CA -0.516 57.587 58.100 0.006 0.000 1.134 82 Y CB 0.817 39.277 38.460 0.000 0.000 1.253 82 Y HN -0.355 nan 8.280 nan 0.000 0.478 83 T N 0.983 115.650 114.554 0.188 0.000 3.014 83 T HA 0.060 4.562 4.350 0.253 0.000 0.263 83 T C 0.109 174.852 174.700 0.071 0.000 1.078 83 T CA 0.610 62.765 62.100 0.093 0.000 1.135 83 T CB -0.120 68.784 68.868 0.060 0.000 0.895 83 T HN 0.610 nan 8.240 nan 0.000 0.480 84 R N 0.994 121.536 120.500 0.069 0.000 2.629 84 R HA 0.487 4.979 4.340 0.253 0.000 0.266 84 R C -3.332 172.937 176.300 -0.051 0.000 1.051 84 R CA -1.775 54.332 56.100 0.012 0.000 0.895 84 R CB 0.639 30.929 30.300 -0.016 0.000 1.246 84 R HN -0.111 nan 8.270 nan 0.000 0.459 85 P HA 0.085 nan 4.420 nan 0.000 0.275 85 P C -0.107 177.224 177.300 0.052 0.000 1.270 85 P CA -0.533 62.555 63.100 -0.020 0.000 0.791 85 P CB 0.679 32.341 31.700 -0.064 0.000 1.089 86 L N 0.690 121.971 121.223 0.097 0.000 2.483 86 L HA 0.156 4.647 4.340 0.253 0.000 0.275 86 L C -1.470 175.511 176.870 0.184 0.000 1.220 86 L CA -1.599 53.329 54.840 0.147 0.000 0.833 86 L CB -0.494 41.673 42.059 0.180 0.000 1.102 86 L HN 0.366 nan 8.230 nan 0.000 0.490 87 P HA 0.353 nan 4.420 nan 0.000 0.274 87 P C -1.150 176.301 177.300 0.252 0.000 1.237 87 P CA -0.267 62.940 63.100 0.178 0.000 0.793 87 P CB 1.537 33.316 31.700 0.132 0.000 0.977 88 A N 0.764 123.703 122.820 0.199 0.000 2.586 88 A HA 0.421 4.893 4.320 0.253 0.000 0.291 88 A C -0.237 177.481 177.584 0.223 0.000 1.062 88 A CA -0.441 51.708 52.037 0.186 0.000 0.666 88 A CB 0.635 19.594 19.000 -0.068 0.000 1.281 88 A HN 0.475 nan 8.150 nan 0.000 0.421 89 D N -0.550 119.976 120.400 0.211 0.000 2.482 89 D HA 0.419 5.211 4.640 0.253 0.000 0.251 89 D C 0.761 177.173 176.300 0.187 0.000 1.073 89 D CA 1.576 55.673 54.000 0.162 0.000 0.892 89 D CB 1.544 42.393 40.800 0.081 0.000 1.202 89 D HN 1.407 nan 8.370 nan 0.000 0.496 90 G N 0.685 109.599 108.800 0.191 0.000 2.369 90 G HA2 0.285 4.397 3.960 0.253 0.000 0.295 90 G HA3 0.285 4.397 3.960 0.253 0.000 0.295 90 G C -1.822 173.052 174.900 -0.044 0.000 1.298 90 G CA -0.503 44.706 45.100 0.183 0.000 0.940 90 G HN 0.137 nan 8.290 nan 0.000 0.536 91 L N -2.236 119.015 121.223 0.046 0.000 2.283 91 L HA 1.036 5.528 4.340 0.253 0.000 0.259 91 L C -0.211 176.709 176.870 0.085 0.000 1.027 91 L CA -1.476 53.337 54.840 -0.046 0.000 0.828 91 L CB 1.744 43.743 42.059 -0.101 0.000 1.380 91 L HN 1.714 nan 8.230 nan 0.000 0.425 92 V N 0.110 120.062 119.914 0.063 0.000 3.167 92 V HA 0.579 4.851 4.120 0.253 0.000 0.293 92 V C -1.899 174.316 176.094 0.202 0.000 1.379 92 V CA -0.506 61.908 62.300 0.191 0.000 1.019 92 V CB 2.160 34.055 31.823 0.120 0.000 1.115 92 V HN 0.918 nan 8.190 nan 0.000 0.442 93 F N 7.509 127.576 119.950 0.195 0.000 2.420 93 F HA 0.908 5.500 4.527 0.108 0.000 0.342 93 F C -0.957 175.015 175.800 0.288 0.000 1.113 93 F CA -0.991 57.087 58.000 0.130 0.000 1.059 93 F CB 1.399 40.550 39.000 0.251 0.000 1.128 93 F HN 0.558 nan 8.300 nan 0.000 0.475 94 F N 4.447 123.808 119.950 -0.981 0.000 2.613 94 F HA 0.780 5.351 4.527 0.074 0.000 0.310 94 F C -1.790 173.574 175.800 -0.726 0.000 1.085 94 F CA -1.833 55.743 58.000 -0.708 0.000 0.945 94 F CB 1.602 40.362 39.000 -0.400 0.000 1.298 94 F HN 0.360 nan 8.300 nan 0.000 0.455 95 M N 2.361 121.762 119.600 -0.332 0.000 2.259 95 M HA 0.736 5.368 4.480 0.253 0.000 0.304 95 M C -0.271 176.012 176.300 -0.028 0.000 1.019 95 M CA -0.412 54.739 55.300 -0.248 0.000 0.922 95 M CB 2.133 34.636 32.600 -0.160 0.000 1.600 95 M HN 1.130 nan 8.290 nan 0.000 0.433 96 G N 2.754 111.554 108.800 0.001 0.000 2.634 96 G HA2 0.635 4.746 3.960 0.253 0.000 0.309 96 G HA3 0.635 4.746 3.960 0.253 0.000 0.309 96 G C -3.464 171.479 174.900 0.072 0.000 1.299 96 G CA -0.877 44.266 45.100 0.072 0.000 0.798 96 G HN 0.302 nan 8.290 nan 0.000 0.490 97 P HA 0.219 nan 4.420 nan 0.000 0.269 97 P C 0.660 177.992 177.300 0.053 0.000 1.209 97 P CA 0.106 63.250 63.100 0.074 0.000 0.776 97 P CB 0.566 32.304 31.700 0.063 0.000 0.876 98 T N -0.445 114.137 114.554 0.046 0.000 2.726 98 T HA 0.174 4.676 4.350 0.253 0.000 0.294 98 T C 0.334 175.033 174.700 -0.000 0.000 1.013 98 T CA -0.580 61.531 62.100 0.018 0.000 0.996 98 T CB 0.032 68.903 68.868 0.004 0.000 1.016 98 T HN 0.397 nan 8.240 nan 0.000 0.529 99 K N -1.257 119.132 120.400 -0.018 0.000 3.160 99 K HA -0.150 4.322 4.320 0.253 0.000 0.280 99 K C 0.369 176.959 176.600 -0.017 0.000 1.154 99 K CA 1.062 57.333 56.287 -0.027 0.000 0.822 99 K CB -2.784 29.696 32.500 -0.034 0.000 1.239 99 K HN 1.066 nan 8.250 nan 0.000 0.489 100 S N 0.359 116.059 115.700 -0.000 0.000 2.616 100 S HA 0.599 5.221 4.470 0.253 0.000 0.277 100 S C 0.223 174.817 174.600 -0.010 0.000 1.234 100 S CA -0.502 57.699 58.200 0.001 0.000 1.028 100 S CB 2.436 65.654 63.200 0.031 0.000 0.988 100 S HN 0.352 nan 8.310 nan 0.000 0.522 101 K N 0.449 120.828 120.400 -0.035 0.000 2.306 101 K HA 0.706 5.177 4.320 0.253 0.000 0.236 101 K C -3.010 173.538 176.600 -0.087 0.000 1.013 101 K CA -2.328 53.928 56.287 -0.052 0.000 0.857 101 K CB 0.631 33.096 32.500 -0.057 0.000 1.214 101 K HN 0.399 nan 8.250 nan 0.000 0.449 102 P HA 0.024 nan 4.420 nan 0.000 0.267 102 P C -0.714 176.492 177.300 -0.156 0.000 1.205 102 P CA -0.085 62.921 63.100 -0.157 0.000 0.765 102 P CB 1.265 32.877 31.700 -0.146 0.000 0.828 103 A N 4.180 126.882 122.820 -0.196 0.000 2.896 103 A HA 0.217 4.689 4.320 0.253 0.000 0.232 103 A C 0.503 178.007 177.584 -0.134 0.000 1.809 103 A CA -0.156 51.788 52.037 -0.154 0.000 0.855 103 A CB -0.339 18.555 19.000 -0.177 0.000 1.773 103 A HN 0.513 nan 8.150 nan 0.000 0.644 104 Q N -0.239 119.506 119.800 -0.092 0.000 2.392 104 Q HA 0.326 4.818 4.340 0.253 0.000 0.262 104 Q C 0.667 176.654 176.000 -0.022 0.000 1.003 104 Q CA 0.754 56.536 55.803 -0.035 0.000 0.888 104 Q CB 0.641 29.417 28.738 0.062 0.000 1.260 104 Q HN 0.797 nan 8.270 nan 0.000 0.435 105 G N 0.744 109.440 108.800 -0.173 0.000 2.829 105 G HA2 0.318 4.430 3.960 0.253 0.000 0.173 105 G HA3 0.318 4.430 3.960 0.253 0.000 0.173 105 G C -0.321 174.505 174.900 -0.122 0.000 1.476 105 G CA -0.103 44.855 45.100 -0.237 0.000 1.072 105 G HN 0.765 nan 8.290 nan 0.000 0.577 106 Y N -1.341 118.951 120.300 -0.015 0.000 2.892 106 Y HA -0.357 4.344 4.550 0.251 0.000 0.465 106 Y C 2.392 178.249 175.900 -0.071 0.000 1.195 106 Y CA 0.271 58.333 58.100 -0.063 0.000 2.512 106 Y CB -1.237 37.174 38.460 -0.083 0.000 1.230 106 Y HN 0.673 nan 8.280 nan 0.000 0.633 107 G N -1.145 107.707 108.800 0.086 0.000 2.527 107 G HA2 -0.195 3.917 3.960 0.253 0.000 0.219 107 G HA3 -0.195 3.917 3.960 0.253 0.000 0.219 107 G C 0.560 175.557 174.900 0.161 0.000 1.117 107 G CA 1.347 46.524 45.100 0.128 0.000 0.759 107 G HN 0.495 nan 8.290 nan 0.000 0.556 108 Y N -0.483 119.978 120.300 0.268 0.000 2.490 108 Y HA 0.340 5.037 4.550 0.244 0.000 0.281 108 Y C 1.706 177.643 175.900 0.062 0.000 1.174 108 Y CA -1.013 57.169 58.100 0.136 0.000 1.295 108 Y CB -0.103 38.389 38.460 0.052 0.000 1.062 108 Y HN 0.027 nan 8.280 nan 0.000 0.522 109 L N -0.326 120.970 121.223 0.121 0.000 4.137 109 L HA -0.355 4.136 4.340 0.253 0.000 0.421 109 L C 1.450 178.232 176.870 -0.147 0.000 1.162 109 L CA 0.823 55.654 54.840 -0.015 0.000 0.978 109 L CB -1.993 40.074 42.059 0.013 0.000 1.957 109 L HN 0.507 nan 8.230 nan 0.000 0.978 110 G N -2.024 106.692 108.800 -0.140 0.000 2.168 110 G HA2 -0.300 3.812 3.960 0.253 0.000 0.263 110 G HA3 -0.300 3.812 3.960 0.253 0.000 0.263 110 G C 0.494 175.146 174.900 -0.413 0.000 0.977 110 G CA 0.424 45.377 45.100 -0.246 0.000 0.659 110 G HN 0.348 nan 8.290 nan 0.000 0.533 111 V N -1.473 118.158 119.914 -0.472 0.000 3.359 111 V HA 0.467 4.739 4.120 0.253 0.000 0.245 111 V C 0.953 176.503 176.094 -0.907 0.000 1.247 111 V CA 0.924 62.725 62.300 -0.833 0.000 1.145 111 V CB -0.004 31.160 31.823 -1.099 0.000 0.906 111 V HN 0.239 nan 8.190 nan 0.000 0.464 112 F N 0.103 119.864 119.950 -0.315 0.000 2.572 112 F HA 0.434 5.110 4.527 0.247 0.000 0.342 112 F C 1.062 176.682 175.800 -0.299 0.000 1.064 112 F CA -0.547 57.190 58.000 -0.438 0.000 1.008 112 F CB 1.245 39.902 39.000 -0.571 0.000 1.303 112 F HN -0.229 nan 8.300 nan 0.000 0.492 113 N N -0.764 117.916 118.700 -0.033 0.000 2.181 113 N HA 0.133 5.025 4.740 0.253 0.000 0.207 113 N C -1.115 174.021 175.510 -0.622 0.000 1.182 113 N CA -0.142 52.752 53.050 -0.260 0.000 0.893 113 N CB 0.388 38.851 38.487 -0.039 0.000 1.032 113 N HN 0.616 nan 8.380 nan 0.000 0.513 114 N N -1.514 116.781 118.700 -0.674 0.000 3.378 114 N HA 0.079 4.971 4.740 0.253 0.000 0.294 114 N C -0.773 174.461 175.510 -0.460 0.000 1.544 114 N CA -0.709 51.965 53.050 -0.627 0.000 0.872 114 N CB 0.392 38.752 38.487 -0.212 0.000 1.670 114 N HN -0.150 nan 8.380 nan 0.000 0.551 115 S N -2.160 113.385 115.700 -0.259 0.000 2.561 115 S HA 0.401 5.023 4.470 0.253 0.000 0.245 115 S C -0.278 174.187 174.600 -0.226 0.000 1.001 115 S CA -0.397 57.572 58.200 -0.386 0.000 1.002 115 S CB -0.522 62.461 63.200 -0.362 0.000 0.805 115 S HN 0.406 nan 8.310 nan 0.000 0.458 116 K N 1.822 122.150 120.400 -0.120 0.000 2.095 116 K HA 0.377 4.849 4.320 0.253 0.000 0.252 116 K C -0.248 176.350 176.600 -0.004 0.000 0.977 116 K CA -0.403 55.857 56.287 -0.045 0.000 0.900 116 K CB 0.789 33.278 32.500 -0.018 0.000 1.060 116 K HN 0.298 nan 8.250 nan 0.000 0.449 117 Q N 1.930 121.727 119.800 -0.006 0.000 2.456 117 Q HA 0.109 4.600 4.340 0.253 0.000 0.234 117 Q C -1.235 174.804 176.000 0.065 0.000 1.061 117 Q CA -0.260 55.558 55.803 0.026 0.000 0.896 117 Q CB 0.562 29.297 28.738 -0.006 0.000 1.233 117 Q HN 0.376 nan 8.270 nan 0.000 0.506 118 D N 2.340 122.829 120.400 0.148 0.000 2.344 118 D HA 0.058 4.850 4.640 0.253 0.000 0.239 118 D C 0.599 176.943 176.300 0.073 0.000 1.064 118 D CA -0.441 53.566 54.000 0.011 0.000 0.829 118 D CB 1.108 41.751 40.800 -0.261 0.000 1.129 118 D HN 0.670 nan 8.370 nan 0.000 0.506 119 N N 1.697 120.420 118.700 0.039 0.000 2.289 119 N HA -0.223 4.668 4.740 0.253 0.000 0.184 119 N C 1.367 176.912 175.510 0.058 0.000 1.016 119 N CA 1.334 54.423 53.050 0.066 0.000 0.872 119 N CB -0.582 37.931 38.487 0.043 0.000 0.973 119 N HN 0.283 nan 8.380 nan 0.000 0.433 120 S N -1.115 114.570 115.700 -0.025 0.000 2.469 120 S HA -0.114 4.508 4.470 0.253 0.000 0.238 120 S C 1.561 176.148 174.600 -0.021 0.000 0.998 120 S CA 0.109 58.277 58.200 -0.054 0.000 0.957 120 S CB -0.682 62.436 63.200 -0.137 0.000 0.764 120 S HN 0.275 nan 8.310 nan 0.000 0.514 121 Y N 1.719 122.051 120.300 0.054 0.000 2.242 121 Y HA 0.069 4.780 4.550 0.269 0.000 0.291 121 Y C 1.545 177.480 175.900 0.058 0.000 1.137 121 Y CA 0.858 58.996 58.100 0.064 0.000 1.181 121 Y CB -0.810 37.752 38.460 0.170 0.000 0.989 121 Y HN 0.365 nan 8.280 nan 0.000 0.527 122 Q N 0.423 120.366 119.800 0.237 0.000 2.416 122 Q HA -0.208 4.284 4.340 0.253 0.000 0.319 122 Q C -0.591 175.506 176.000 0.163 0.000 1.318 122 Q CA 0.881 56.789 55.803 0.175 0.000 0.915 122 Q CB -2.114 26.713 28.738 0.149 0.000 1.184 122 Q HN 0.249 nan 8.270 nan 0.000 0.444 123 T N 0.568 115.231 114.554 0.181 0.000 2.876 123 T HA 0.662 5.163 4.350 0.253 0.000 0.289 123 T C -0.996 173.792 174.700 0.146 0.000 1.014 123 T CA -0.692 61.478 62.100 0.117 0.000 0.986 123 T CB 1.656 70.511 68.868 -0.021 0.000 1.021 123 T HN 0.262 nan 8.240 nan 0.000 0.458 124 L N 2.893 124.187 121.223 0.118 0.000 2.365 124 L HA 0.958 5.450 4.340 0.253 0.000 0.273 124 L C -0.943 176.021 176.870 0.156 0.000 1.000 124 L CA -0.301 54.626 54.840 0.146 0.000 0.819 124 L CB 1.200 43.338 42.059 0.131 0.000 1.284 124 L HN 0.851 nan 8.230 nan 0.000 0.418 125 A N 3.606 126.552 122.820 0.210 0.000 2.612 125 A HA 0.796 5.268 4.320 0.253 0.000 0.293 125 A C -1.920 175.826 177.584 0.269 0.000 1.075 125 A CA -0.557 51.619 52.037 0.232 0.000 0.680 125 A CB 1.782 20.892 19.000 0.183 0.000 1.279 125 A HN 0.521 nan 8.150 nan 0.000 0.411 126 V N 2.296 122.410 119.914 0.334 0.000 2.376 126 V HA 0.420 4.692 4.120 0.253 0.000 0.287 126 V C -0.096 176.059 176.094 0.103 0.000 1.015 126 V CA -0.346 62.081 62.300 0.212 0.000 0.834 126 V CB 1.170 33.171 31.823 0.297 0.000 1.001 126 V HN 1.022 nan 8.190 nan 0.000 0.428 127 E N 4.030 124.200 120.200 -0.049 0.000 2.250 127 E HA 0.692 5.193 4.350 0.253 0.000 0.265 127 E C -1.534 174.819 176.600 -0.412 0.000 1.033 127 E CA -0.736 55.632 56.400 -0.054 0.000 0.888 127 E CB 1.755 31.498 29.700 0.072 0.000 1.151 127 E HN 0.395 nan 8.360 nan 0.000 0.412 128 F N 0.955 120.961 119.950 0.092 0.000 2.691 128 F HA 0.198 4.798 4.527 0.121 0.000 0.371 128 F C -0.534 175.313 175.800 0.078 0.000 1.159 128 F CA -0.931 57.145 58.000 0.126 0.000 1.174 128 F CB 1.331 40.360 39.000 0.047 0.000 1.419 128 F HN 0.410 nan 8.300 nan 0.000 0.514 129 D N 1.548 121.946 120.400 -0.004 0.000 2.325 129 D HA 0.118 4.909 4.640 0.253 0.000 0.251 129 D C 1.166 177.374 176.300 -0.153 0.000 1.196 129 D CA 0.239 54.138 54.000 -0.169 0.000 0.866 129 D CB 1.469 41.937 40.800 -0.553 0.000 1.101 129 D HN 0.563 nan 8.370 nan 0.000 0.476 130 T N 0.935 115.520 114.554 0.051 0.000 3.044 130 T HA 0.143 4.645 4.350 0.253 0.000 0.250 130 T C 0.556 175.332 174.700 0.126 0.000 1.081 130 T CA -0.262 61.886 62.100 0.079 0.000 1.040 130 T CB 0.028 68.991 68.868 0.157 0.000 0.962 130 T HN 0.249 nan 8.240 nan 0.000 0.506 131 F N 1.516 121.458 119.950 -0.013 0.000 2.532 131 F HA 0.646 5.321 4.527 0.247 0.000 0.321 131 F C -0.383 175.388 175.800 -0.049 0.000 1.089 131 F CA -1.209 56.774 58.000 -0.028 0.000 0.926 131 F CB 2.313 41.295 39.000 -0.029 0.000 1.168 131 F HN -0.083 nan 8.300 nan 0.000 0.459 132 S N 4.598 119.876 115.700 -0.703 0.000 2.415 132 S HA 0.385 5.006 4.470 0.253 0.000 0.313 132 S C -0.499 173.782 174.600 -0.532 0.000 1.067 132 S CA -0.536 57.388 58.200 -0.461 0.000 1.099 132 S CB -0.608 62.355 63.200 -0.394 0.000 0.991 132 S HN 0.760 nan 8.310 nan 0.000 0.491 133 N N 4.632 123.070 118.700 -0.437 0.000 2.364 133 N HA 0.340 5.232 4.740 0.253 0.000 0.264 133 N C -1.778 173.338 175.510 -0.655 0.000 1.263 133 N CA -1.506 51.153 53.050 -0.653 0.000 0.959 133 N CB 0.188 37.675 38.487 -1.667 0.000 1.204 133 N HN 0.253 nan 8.380 nan 0.000 0.550 134 P HA -0.100 nan 4.420 nan 0.000 0.219 134 P C 0.193 177.441 177.300 -0.086 0.000 1.146 134 P CA 1.162 64.153 63.100 -0.182 0.000 0.808 134 P CB 0.020 31.721 31.700 0.003 0.000 0.779 135 W N -1.830 119.492 121.300 0.036 0.000 3.290 135 W HA 0.326 5.130 4.660 0.240 0.000 0.287 135 W C -0.354 176.168 176.519 0.005 0.000 1.288 135 W CA -0.387 56.971 57.345 0.022 0.000 1.725 135 W CB -0.749 28.732 29.460 0.035 0.000 1.103 135 W HN -0.248 nan 8.180 nan 0.000 0.670 136 D N 2.236 122.466 120.400 -0.284 0.000 2.332 136 D HA 0.264 5.055 4.640 0.253 0.000 0.252 136 D C -1.941 174.255 176.300 -0.175 0.000 1.050 136 D CA -1.535 52.361 54.000 -0.175 0.000 0.970 136 D CB 1.119 41.789 40.800 -0.216 0.000 1.141 136 D HN -0.181 nan 8.370 nan 0.000 0.485 137 P HA 0.162 nan 4.420 nan 0.000 0.274 137 P C -2.019 175.160 177.300 -0.202 0.000 1.246 137 P CA -1.031 61.939 63.100 -0.217 0.000 0.795 137 P CB 0.604 32.131 31.700 -0.287 0.000 1.006 138 P HA -0.100 nan 4.420 nan 0.000 0.219 138 P C 0.232 177.467 177.300 -0.108 0.000 1.150 138 P CA 1.276 64.298 63.100 -0.129 0.000 0.814 138 P CB 0.364 32.005 31.700 -0.098 0.000 0.787 139 Q N 0.693 120.443 119.800 -0.083 0.000 2.286 139 Q HA 0.387 4.878 4.340 0.253 0.000 0.257 139 Q C -0.165 175.877 176.000 0.070 0.000 0.941 139 Q CA -0.410 55.374 55.803 -0.032 0.000 0.912 139 Q CB 1.550 30.278 28.738 -0.018 0.000 1.192 139 Q HN 0.013 nan 8.270 nan 0.000 0.410 140 V N -0.076 119.852 119.914 0.024 0.000 2.925 140 V HA 0.691 4.963 4.120 0.253 0.000 0.311 140 V C -2.528 173.490 176.094 -0.128 0.000 1.104 140 V CA -2.316 60.000 62.300 0.026 0.000 0.954 140 V CB 1.539 33.356 31.823 -0.010 0.000 1.022 140 V HN 0.675 nan 8.190 nan 0.000 0.427 141 P HA 0.463 nan 4.420 nan 0.000 0.276 141 P C -1.213 175.954 177.300 -0.222 0.000 1.252 141 P CA 0.174 63.064 63.100 -0.350 0.000 0.802 141 P CB 0.687 32.009 31.700 -0.630 0.000 1.035 142 H N -1.087 118.061 119.070 0.130 0.000 3.012 142 H HA 0.533 5.245 4.556 0.260 0.000 0.367 142 H C -0.963 174.589 175.328 0.373 0.000 1.211 142 H CA -1.010 55.220 56.048 0.304 0.000 1.139 142 H CB 0.827 30.663 29.762 0.122 0.000 1.838 142 H HN 0.198 nan 8.280 nan 0.000 0.550 143 I N 0.976 121.761 120.570 0.357 0.000 2.566 143 I HA 0.556 4.878 4.170 0.253 0.000 0.303 143 I C 0.542 176.715 176.117 0.093 0.000 0.983 143 I CA -0.448 60.840 61.300 -0.020 0.000 1.235 143 I CB 1.890 39.797 38.000 -0.156 0.000 1.386 143 I HN 0.809 nan 8.210 nan 0.000 0.494 144 G N 5.193 113.985 108.800 -0.014 0.000 2.733 144 G HA2 0.626 4.738 3.960 0.253 0.000 0.297 144 G HA3 0.626 4.738 3.960 0.253 0.000 0.297 144 G C -1.278 173.652 174.900 0.049 0.000 1.422 144 G CA -0.507 44.644 45.100 0.085 0.000 0.942 144 G HN 0.432 nan 8.290 nan 0.000 0.510 145 I N 2.027 122.642 120.570 0.074 0.000 2.312 145 I HA 0.247 4.568 4.170 0.253 0.000 0.290 145 I C -0.884 175.290 176.117 0.095 0.000 1.008 145 I CA -0.691 60.664 61.300 0.092 0.000 1.226 145 I CB 1.561 39.615 38.000 0.090 0.000 1.371 145 I HN 0.234 nan 8.210 nan 0.000 0.468 146 D N 6.859 127.333 120.400 0.123 0.000 2.303 146 D HA 0.324 5.115 4.640 0.253 0.000 0.236 146 D C -0.499 175.880 176.300 0.132 0.000 1.068 146 D CA -0.180 53.884 54.000 0.107 0.000 0.830 146 D CB 2.670 43.574 40.800 0.174 0.000 1.109 146 D HN 0.060 nan 8.370 nan 0.000 0.496 147 V N 3.874 123.832 119.914 0.073 0.000 2.305 147 V HA 0.173 4.445 4.120 0.253 0.000 0.275 147 V C 0.351 176.497 176.094 0.087 0.000 1.020 147 V CA -0.843 61.512 62.300 0.093 0.000 0.811 147 V CB 0.504 32.366 31.823 0.065 0.000 1.031 147 V HN 0.535 nan 8.190 nan 0.000 0.439 148 N N 1.852 120.664 118.700 0.187 0.000 2.714 148 N HA -0.184 4.707 4.740 0.253 0.000 0.250 148 N C -0.007 175.543 175.510 0.066 0.000 1.117 148 N CA 1.583 54.795 53.050 0.271 0.000 0.719 148 N CB -0.621 38.007 38.487 0.234 0.000 1.081 148 N HN 0.839 nan 8.380 nan 0.000 0.557 149 S N -1.114 114.330 115.700 -0.426 0.000 2.565 149 S HA 0.429 5.051 4.470 0.253 0.000 0.274 149 S C 0.262 174.007 174.600 -1.425 0.000 1.144 149 S CA -0.684 56.945 58.200 -0.952 0.000 0.849 149 S CB 0.854 63.824 63.200 -0.383 0.000 1.103 149 S HN 0.022 nan 8.310 nan 0.000 0.455 150 I N 2.791 122.461 120.570 -1.500 0.000 3.111 150 I HA 0.292 4.614 4.170 0.253 0.000 0.272 150 I C 0.899 176.780 176.117 -0.393 0.000 1.268 150 I CA 0.749 61.517 61.300 -0.886 0.000 1.467 150 I CB -0.194 37.397 38.000 -0.681 0.000 1.087 150 I HN 0.535 nan 8.210 nan 0.000 0.467 151 R N 1.141 121.412 120.500 -0.381 0.000 2.608 151 R HA 0.266 4.758 4.340 0.253 0.000 0.277 151 R C 0.303 176.586 176.300 -0.027 0.000 1.341 151 R CA -0.199 55.861 56.100 -0.067 0.000 1.199 151 R CB -0.019 30.244 30.300 -0.061 0.000 1.156 151 R HN 0.205 nan 8.270 nan 0.000 0.558 152 S N 2.700 118.431 115.700 0.052 0.000 2.571 152 S HA -0.079 4.543 4.470 0.253 0.000 0.298 152 S C 1.790 176.412 174.600 0.037 0.000 1.280 152 S CA -0.108 58.123 58.200 0.053 0.000 1.052 152 S CB 0.318 63.580 63.200 0.103 0.000 0.799 152 S HN 0.650 nan 8.310 nan 0.000 0.501 153 I N -1.389 119.202 120.570 0.035 0.000 3.251 153 I HA 0.328 4.650 4.170 0.253 0.000 0.277 153 I C 0.554 176.693 176.117 0.037 0.000 1.268 153 I CA 0.568 61.887 61.300 0.032 0.000 1.449 153 I CB -0.053 37.968 38.000 0.034 0.000 1.083 153 I HN 0.399 nan 8.210 nan 0.000 0.464 154 K N 1.408 121.835 120.400 0.045 0.000 2.569 154 K HA 0.382 4.854 4.320 0.253 0.000 0.259 154 K C -1.033 175.600 176.600 0.055 0.000 0.932 154 K CA -0.338 55.976 56.287 0.045 0.000 0.833 154 K CB 1.819 34.348 32.500 0.048 0.000 1.340 154 K HN 0.245 nan 8.250 nan 0.000 0.429 155 T N 0.062 114.643 114.554 0.044 0.000 2.916 155 T HA 0.539 5.040 4.350 0.253 0.000 0.292 155 T C -1.141 173.606 174.700 0.077 0.000 1.055 155 T CA -0.789 61.348 62.100 0.062 0.000 1.009 155 T CB 1.926 70.775 68.868 -0.031 0.000 1.118 155 T HN 0.364 nan 8.240 nan 0.000 0.497 156 Q N 1.259 121.139 119.800 0.135 0.000 2.350 156 Q HA 0.478 4.970 4.340 0.253 0.000 0.255 156 Q C -3.131 173.011 176.000 0.236 0.000 0.951 156 Q CA -1.867 54.029 55.803 0.156 0.000 0.751 156 Q CB 1.898 30.723 28.738 0.145 0.000 1.296 156 Q HN 0.420 nan 8.270 nan 0.000 0.453 157 P HA 0.326 nan 4.420 nan 0.000 0.269 157 P C -1.080 176.326 177.300 0.176 0.000 1.215 157 P CA 0.038 63.254 63.100 0.194 0.000 0.780 157 P CB 0.285 32.047 31.700 0.103 0.000 0.898 158 F N -1.795 118.045 119.950 -0.183 0.000 2.693 158 F HA 0.488 5.165 4.527 0.251 0.000 0.309 158 F C -1.343 174.327 175.800 -0.217 0.000 1.129 158 F CA -1.232 56.397 58.000 -0.619 0.000 0.948 158 F CB 1.053 39.283 39.000 -1.283 0.000 1.315 158 F HN 0.149 nan 8.300 nan 0.000 0.447 159 Q N 2.178 121.942 119.800 -0.060 0.000 2.243 159 Q HA 0.506 4.998 4.340 0.253 0.000 0.252 159 Q C -1.203 174.840 176.000 0.071 0.000 0.909 159 Q CA -1.120 54.674 55.803 -0.014 0.000 0.922 159 Q CB 2.442 31.266 28.738 0.144 0.000 1.215 159 Q HN 0.747 nan 8.270 nan 0.000 0.427 160 L N 2.352 123.528 121.223 -0.078 0.000 2.349 160 L HA 0.171 4.662 4.340 0.253 0.000 0.275 160 L C -0.505 176.322 176.870 -0.071 0.000 1.115 160 L CA 0.302 55.181 54.840 0.065 0.000 0.820 160 L CB 0.852 42.916 42.059 0.008 0.000 1.135 160 L HN 0.479 nan 8.230 nan 0.000 0.445 161 D N 3.782 123.981 120.400 -0.336 0.000 2.473 161 D HA 0.118 4.910 4.640 0.253 0.000 0.226 161 D C -0.344 175.830 176.300 -0.211 0.000 1.089 161 D CA -0.347 53.363 54.000 -0.482 0.000 0.883 161 D CB 0.213 40.376 40.800 -1.062 0.000 1.029 161 D HN 0.586 nan 8.370 nan 0.000 0.517 162 N N 1.674 120.321 118.700 -0.089 0.000 2.315 162 N HA 0.099 4.991 4.740 0.253 0.000 0.270 162 N C 1.407 176.916 175.510 -0.001 0.000 1.329 162 N CA 1.596 54.636 53.050 -0.018 0.000 0.860 162 N CB 0.253 38.727 38.487 -0.021 0.000 1.095 162 N HN 0.610 nan 8.380 nan 0.000 0.487 163 G N 1.471 110.302 108.800 0.052 0.000 2.189 163 G HA2 -0.285 3.827 3.960 0.253 0.000 0.267 163 G HA3 -0.285 3.827 3.960 0.253 0.000 0.267 163 G C -0.060 174.887 174.900 0.079 0.000 0.975 163 G CA 0.139 45.282 45.100 0.070 0.000 0.644 163 G HN 0.578 nan 8.290 nan 0.000 0.537 164 Q N -0.236 119.601 119.800 0.063 0.000 2.260 164 Q HA 0.585 5.077 4.340 0.253 0.000 0.238 164 Q C 0.524 176.633 176.000 0.180 0.000 0.948 164 Q CA -0.636 55.208 55.803 0.069 0.000 0.895 164 Q CB 1.717 30.435 28.738 -0.034 0.000 1.218 164 Q HN 0.228 nan 8.270 nan 0.000 0.470 165 V N 1.337 121.317 119.914 0.111 0.000 2.488 165 V HA 0.407 4.679 4.120 0.253 0.000 0.277 165 V C 0.036 176.103 176.094 -0.044 0.000 1.046 165 V CA -0.456 61.868 62.300 0.039 0.000 0.986 165 V CB 0.794 32.574 31.823 -0.073 0.000 0.989 165 V HN 0.783 nan 8.190 nan 0.000 0.475 166 A N 5.257 127.819 122.820 -0.429 0.000 2.305 166 A HA 0.683 5.154 4.320 0.253 0.000 0.322 166 A C -0.140 177.080 177.584 -0.607 0.000 1.187 166 A CA -0.745 50.792 52.037 -0.834 0.000 0.825 166 A CB 0.480 18.552 19.000 -1.547 0.000 1.164 166 A HN 0.751 nan 8.150 nan 0.000 0.498 167 N N 1.294 119.734 118.700 -0.432 0.000 2.425 167 N HA 0.452 5.343 4.740 0.253 0.000 0.268 167 N C -0.999 174.310 175.510 -0.336 0.000 0.991 167 N CA -0.150 52.726 53.050 -0.289 0.000 0.931 167 N CB 1.775 40.161 38.487 -0.167 0.000 1.130 167 N HN 0.312 nan 8.380 nan 0.000 0.493 168 V N 2.172 121.829 119.914 -0.428 0.000 2.483 168 V HA 0.512 4.783 4.120 0.253 0.000 0.295 168 V C 0.000 175.893 176.094 -0.336 0.000 1.035 168 V CA -0.718 61.295 62.300 -0.479 0.000 0.896 168 V CB 2.064 33.275 31.823 -1.020 0.000 0.986 168 V HN 0.274 nan 8.190 nan 0.000 0.447 169 V N 6.094 125.909 119.914 -0.165 0.000 2.525 169 V HA 0.541 4.813 4.120 0.253 0.000 0.299 169 V C -0.563 175.520 176.094 -0.018 0.000 1.034 169 V CA -0.309 61.943 62.300 -0.080 0.000 0.863 169 V CB 1.793 33.579 31.823 -0.061 0.000 0.999 169 V HN 0.694 nan 8.190 nan 0.000 0.423 170 I N 4.571 125.148 120.570 0.011 0.000 2.436 170 I HA 0.603 4.925 4.170 0.253 0.000 0.289 170 I C -0.417 175.717 176.117 0.029 0.000 1.010 170 I CA -0.550 60.785 61.300 0.059 0.000 1.098 170 I CB 2.044 40.111 38.000 0.111 0.000 1.266 170 I HN 0.535 nan 8.210 nan 0.000 0.434 171 K N 5.424 125.821 120.400 -0.004 0.000 2.468 171 K HA 0.461 4.933 4.320 0.253 0.000 0.252 171 K C -2.039 174.476 176.600 -0.140 0.000 0.932 171 K CA -0.681 55.551 56.287 -0.092 0.000 0.794 171 K CB 2.268 34.711 32.500 -0.094 0.000 1.241 171 K HN 0.483 nan 8.250 nan 0.000 0.428 172 Y N 3.020 122.999 120.300 -0.535 0.000 2.326 172 Y HA 0.354 5.059 4.550 0.258 0.000 0.329 172 Y C -1.440 174.216 175.900 -0.405 0.000 0.973 172 Y CA -0.949 56.799 58.100 -0.587 0.000 1.162 172 Y CB 1.415 39.165 38.460 -1.183 0.000 1.147 172 Y HN 0.579 nan 8.280 nan 0.000 0.456 173 D N 5.460 125.382 120.400 -0.797 0.000 2.373 173 D HA 0.336 5.128 4.640 0.253 0.000 0.227 173 D C 0.650 176.422 176.300 -0.880 0.000 1.091 173 D CA 0.080 53.710 54.000 -0.616 0.000 0.840 173 D CB 2.027 42.618 40.800 -0.349 0.000 1.060 173 D HN 0.796 nan 8.370 nan 0.000 0.502 174 A N 2.432 124.851 122.820 -0.669 0.000 1.933 174 A HA -0.193 4.278 4.320 0.253 0.000 0.218 174 A C 2.129 179.571 177.584 -0.236 0.000 1.175 174 A CA 1.846 53.627 52.037 -0.428 0.000 0.628 174 A CB -0.322 18.629 19.000 -0.083 0.000 0.814 174 A HN 0.544 nan 8.150 nan 0.000 0.444 175 S N 0.285 115.872 115.700 -0.189 0.000 2.399 175 S HA -0.151 4.470 4.470 0.253 0.000 0.231 175 S C 1.921 176.451 174.600 -0.117 0.000 1.022 175 S CA 1.799 59.929 58.200 -0.117 0.000 0.983 175 S CB -0.683 62.461 63.200 -0.094 0.000 0.803 175 S HN 0.965 nan 8.310 nan 0.000 0.480 176 S N 0.718 116.319 115.700 -0.164 0.000 2.517 176 S HA 0.291 4.913 4.470 0.253 0.000 0.214 176 S C 0.648 175.178 174.600 -0.118 0.000 0.991 176 S CA 0.005 58.130 58.200 -0.125 0.000 0.906 176 S CB -0.495 62.631 63.200 -0.123 0.000 0.789 176 S HN 0.543 nan 8.310 nan 0.000 0.513 177 K N 0.235 120.519 120.400 -0.194 0.000 3.341 177 K HA -0.136 4.336 4.320 0.253 0.000 0.305 177 K C -0.624 175.991 176.600 0.024 0.000 1.270 177 K CA 0.829 57.078 56.287 -0.064 0.000 0.897 177 K CB -2.140 30.387 32.500 0.045 0.000 1.264 177 K HN 0.535 nan 8.250 nan 0.000 0.468 178 I N 1.683 122.178 120.570 -0.126 0.000 2.371 178 I HA 0.125 4.447 4.170 0.253 0.000 0.290 178 I C 0.100 176.259 176.117 0.071 0.000 1.028 178 I CA -0.792 60.495 61.300 -0.021 0.000 1.345 178 I CB 0.715 38.675 38.000 -0.067 0.000 1.407 178 I HN -0.001 nan 8.210 nan 0.000 0.501 179 L N 8.540 129.872 121.223 0.181 0.000 2.298 179 L HA 0.560 5.052 4.340 0.253 0.000 0.284 179 L C -1.013 175.922 176.870 0.109 0.000 1.013 179 L CA -0.309 54.661 54.840 0.217 0.000 0.824 179 L CB 1.379 43.570 42.059 0.220 0.000 1.221 179 L HN 0.507 nan 8.230 nan 0.000 0.418 180 L N 5.124 126.389 121.223 0.071 0.000 2.342 180 L HA 1.020 5.512 4.340 0.253 0.000 0.271 180 L C -0.953 175.955 176.870 0.063 0.000 1.008 180 L CA -0.093 54.777 54.840 0.050 0.000 0.818 180 L CB 1.888 43.954 42.059 0.013 0.000 1.296 180 L HN 0.751 nan 8.230 nan 0.000 0.427 181 A N 4.137 126.996 122.820 0.065 0.000 2.422 181 A HA 0.819 5.290 4.320 0.253 0.000 0.302 181 A C -1.681 175.942 177.584 0.066 0.000 1.041 181 A CA -0.516 51.569 52.037 0.079 0.000 0.708 181 A CB 1.829 20.884 19.000 0.093 0.000 1.257 181 A HN 0.548 nan 8.150 nan 0.000 0.414 182 V N 2.392 122.338 119.914 0.054 0.000 2.789 182 V HA 0.625 4.897 4.120 0.253 0.000 0.311 182 V C -0.729 175.375 176.094 0.017 0.000 1.073 182 V CA -0.491 61.831 62.300 0.037 0.000 0.921 182 V CB 1.849 33.672 31.823 -0.000 0.000 1.009 182 V HN 0.887 nan 8.190 nan 0.000 0.426 183 L N 4.689 125.928 121.223 0.026 0.000 2.385 183 L HA 0.848 5.340 4.340 0.253 0.000 0.273 183 L C -1.385 175.444 176.870 -0.068 0.000 0.990 183 L CA -0.382 54.416 54.840 -0.070 0.000 0.821 183 L CB 1.913 43.911 42.059 -0.102 0.000 1.279 183 L HN 0.488 nan 8.230 nan 0.000 0.412 184 V N 4.463 124.268 119.914 -0.181 0.000 2.531 184 V HA 0.355 4.626 4.120 0.253 0.000 0.301 184 V C -1.260 174.727 176.094 -0.179 0.000 1.034 184 V CA -0.509 61.716 62.300 -0.126 0.000 0.865 184 V CB 1.767 33.534 31.823 -0.093 0.000 0.995 184 V HN 0.498 nan 8.190 nan 0.000 0.424 185 Y N 6.326 126.622 120.300 -0.006 0.000 2.595 185 Y HA 0.359 5.065 4.550 0.261 0.000 0.336 185 Y C -1.653 174.232 175.900 -0.025 0.000 0.996 185 Y CA -2.396 55.699 58.100 -0.009 0.000 1.260 185 Y CB 1.558 40.056 38.460 0.063 0.000 1.108 185 Y HN 0.505 nan 8.280 nan 0.000 0.509 186 P HA -0.232 nan 4.420 nan 0.000 0.216 186 P C 1.660 178.990 177.300 0.052 0.000 1.150 186 P CA 2.293 65.421 63.100 0.048 0.000 0.843 186 P CB 0.300 32.008 31.700 0.014 0.000 0.787 187 S N -0.536 115.206 115.700 0.071 0.000 2.359 187 S HA -0.187 4.435 4.470 0.253 0.000 0.224 187 S C 2.028 176.636 174.600 0.014 0.000 1.035 187 S CA 2.032 60.247 58.200 0.024 0.000 1.018 187 S CB -1.565 61.633 63.200 -0.005 0.000 0.876 187 S HN 0.309 nan 8.310 nan 0.000 0.448 188 S N -0.442 115.279 115.700 0.035 0.000 2.502 188 S HA 0.537 5.158 4.470 0.253 0.000 0.215 188 S C 1.677 176.295 174.600 0.031 0.000 1.009 188 S CA 0.513 58.726 58.200 0.022 0.000 0.908 188 S CB -0.017 63.191 63.200 0.014 0.000 0.801 188 S HN 1.527 nan 8.310 nan 0.000 0.505 189 G N 1.343 110.173 108.800 0.049 0.000 2.175 189 G HA2 -0.126 3.985 3.960 0.253 0.000 0.244 189 G HA3 -0.126 3.985 3.960 0.253 0.000 0.244 189 G C 0.335 175.233 174.900 -0.002 0.000 0.982 189 G CA -0.081 45.029 45.100 0.017 0.000 0.641 189 G HN 1.336 nan 8.290 nan 0.000 0.527 190 A N 0.050 122.888 122.820 0.030 0.000 2.540 190 A HA 0.569 5.040 4.320 0.253 0.000 0.239 190 A C 0.362 177.838 177.584 -0.180 0.000 1.061 190 A CA 0.760 52.752 52.037 -0.076 0.000 0.758 190 A CB 0.075 19.116 19.000 0.070 0.000 0.991 190 A HN 0.973 nan 8.150 nan 0.000 0.502 191 I N 2.000 122.334 120.570 -0.393 0.000 2.466 191 I HA 0.413 4.735 4.170 0.253 0.000 0.289 191 I C -1.374 174.465 176.117 -0.462 0.000 1.026 191 I CA -0.341 60.777 61.300 -0.303 0.000 1.078 191 I CB 1.795 39.704 38.000 -0.150 0.000 1.249 191 I HN 0.640 nan 8.210 nan 0.000 0.429 192 Y N 3.084 123.402 120.300 0.029 0.000 2.425 192 Y HA 0.636 5.339 4.550 0.255 0.000 0.344 192 Y C 0.351 176.263 175.900 0.020 0.000 0.969 192 Y CA -0.863 57.266 58.100 0.048 0.000 1.052 192 Y CB 2.394 40.895 38.460 0.069 0.000 1.215 192 Y HN 0.536 nan 8.280 nan 0.000 0.451 193 T N 1.256 115.917 114.554 0.178 0.000 2.916 193 T HA 0.855 5.357 4.350 0.253 0.000 0.292 193 T C -1.177 173.585 174.700 0.104 0.000 1.055 193 T CA -0.736 61.428 62.100 0.106 0.000 1.009 193 T CB 2.105 71.010 68.868 0.061 0.000 1.118 193 T HN 0.739 nan 8.240 nan 0.000 0.497 194 I N 0.596 121.212 120.570 0.076 0.000 2.787 194 I HA 0.675 4.996 4.170 0.253 0.000 0.294 194 I C -1.770 174.382 176.117 0.058 0.000 1.365 194 I CA -0.802 60.540 61.300 0.069 0.000 1.029 194 I CB 1.715 39.754 38.000 0.066 0.000 1.313 194 I HN 1.236 nan 8.210 nan 0.000 0.431 195 A N 4.875 127.728 122.820 0.055 0.000 2.594 195 A HA 0.898 5.370 4.320 0.253 0.000 0.295 195 A C -1.502 176.115 177.584 0.054 0.000 1.071 195 A CA -0.375 51.694 52.037 0.053 0.000 0.685 195 A CB 2.175 21.197 19.000 0.037 0.000 1.285 195 A HN 0.664 nan 8.150 nan 0.000 0.405 196 E N 0.178 120.416 120.200 0.063 0.000 2.416 196 E HA 0.520 5.022 4.350 0.253 0.000 0.280 196 E C -1.729 174.917 176.600 0.077 0.000 1.055 196 E CA -0.615 55.822 56.400 0.062 0.000 0.825 196 E CB 1.025 30.764 29.700 0.064 0.000 1.312 196 E HN 0.490 nan 8.360 nan 0.000 0.452 197 I N 2.187 122.797 120.570 0.067 0.000 2.395 197 I HA 0.399 4.721 4.170 0.253 0.000 0.289 197 I C -0.348 175.827 176.117 0.096 0.000 1.023 197 I CA -0.552 60.795 61.300 0.078 0.000 1.350 197 I CB 0.735 38.765 38.000 0.050 0.000 1.409 197 I HN 0.321 nan 8.210 nan 0.000 0.507 198 V N 5.236 125.239 119.914 0.149 0.000 2.655 198 V HA 0.204 4.476 4.120 0.253 0.000 0.301 198 V C -0.496 175.689 176.094 0.151 0.000 1.082 198 V CA -0.829 61.542 62.300 0.118 0.000 0.899 198 V CB 2.325 34.196 31.823 0.079 0.000 1.014 198 V HN 0.623 nan 8.190 nan 0.000 0.429 199 D N 3.582 124.022 120.400 0.066 0.000 2.479 199 D HA 0.210 5.002 4.640 0.253 0.000 0.218 199 D C 1.289 177.557 176.300 -0.053 0.000 1.131 199 D CA -0.116 53.908 54.000 0.040 0.000 0.916 199 D CB 1.771 42.564 40.800 -0.013 0.000 1.022 199 D HN 0.458 nan 8.370 nan 0.000 0.515 200 V N 2.661 122.539 119.914 -0.061 0.000 2.439 200 V HA -0.264 4.007 4.120 0.253 0.000 0.253 200 V C 1.963 177.852 176.094 -0.342 0.000 1.074 200 V CA 1.289 63.499 62.300 -0.151 0.000 1.076 200 V CB -0.640 31.123 31.823 -0.100 0.000 0.664 200 V HN 0.346 nan 8.190 nan 0.000 0.461 201 K N 0.069 120.142 120.400 -0.546 0.000 2.280 201 K HA -0.123 4.349 4.320 0.253 0.000 0.202 201 K C 2.240 178.431 176.600 -0.681 0.000 1.047 201 K CA 1.741 57.332 56.287 -1.160 0.000 0.942 201 K CB -0.161 31.722 32.500 -1.028 0.000 0.739 201 K HN 0.683 nan 8.250 nan 0.000 0.457 202 Q N -0.312 119.300 119.800 -0.314 0.000 2.408 202 Q HA 0.013 4.504 4.340 0.253 0.000 0.205 202 Q C 1.635 177.602 176.000 -0.054 0.000 0.919 202 Q CA 0.355 56.073 55.803 -0.142 0.000 0.932 202 Q CB 0.655 29.346 28.738 -0.079 0.000 1.058 202 Q HN 0.067 nan 8.270 nan 0.000 0.517 203 V N 0.082 119.962 119.914 -0.057 0.000 2.721 203 V HA 0.076 4.347 4.120 0.253 0.000 0.236 203 V C 0.957 177.109 176.094 0.096 0.000 1.116 203 V CA 0.437 62.756 62.300 0.031 0.000 1.148 203 V CB 0.113 31.955 31.823 0.032 0.000 0.886 203 V HN 0.135 nan 8.190 nan 0.000 0.490 204 L N 2.201 123.488 121.223 0.106 0.000 2.439 204 L HA 0.374 4.866 4.340 0.253 0.000 0.259 204 L C -2.184 174.963 176.870 0.462 0.000 1.129 204 L CA -1.613 53.362 54.840 0.225 0.000 0.803 204 L CB 0.458 42.641 42.059 0.207 0.000 1.161 204 L HN 0.147 nan 8.230 nan 0.000 0.462 205 P HA 0.159 nan 4.420 nan 0.000 0.279 205 P C -0.209 177.262 177.300 0.285 0.000 1.276 205 P CA -0.486 62.829 63.100 0.358 0.000 0.801 205 P CB 0.935 32.752 31.700 0.194 0.000 1.127 206 E N -0.533 119.559 120.200 -0.179 0.000 2.085 206 E HA -0.141 4.361 4.350 0.253 0.000 0.194 206 E C -0.139 176.305 176.600 -0.261 0.000 0.994 206 E CA 1.547 57.604 56.400 -0.572 0.000 0.801 206 E CB -0.085 29.257 29.700 -0.597 0.000 0.743 206 E HN 0.450 nan 8.360 nan 0.000 0.453 207 W N 0.275 121.533 121.300 -0.070 0.000 2.632 207 W HA 0.409 5.218 4.660 0.249 0.000 0.328 207 W C -0.488 176.035 176.519 0.006 0.000 1.044 207 W CA -0.781 56.542 57.345 -0.037 0.000 1.225 207 W CB 1.402 30.791 29.460 -0.120 0.000 1.396 207 W HN -0.253 nan 8.180 nan 0.000 0.499 208 V N -0.786 119.260 119.914 0.220 0.000 3.130 208 V HA 0.652 4.924 4.120 0.253 0.000 0.310 208 V C -1.218 174.916 176.094 0.065 0.000 1.158 208 V CA -1.013 61.357 62.300 0.116 0.000 1.029 208 V CB 2.144 34.000 31.823 0.055 0.000 1.057 208 V HN 0.337 nan 8.190 nan 0.000 0.436 209 D N 1.095 121.491 120.400 -0.006 0.000 2.198 209 D HA 0.699 5.491 4.640 0.253 0.000 0.247 209 D C -0.379 175.794 176.300 -0.211 0.000 1.010 209 D CA 0.001 53.963 54.000 -0.064 0.000 0.880 209 D CB 1.986 42.755 40.800 -0.053 0.000 1.209 209 D HN 0.991 nan 8.370 nan 0.000 0.451 210 V N -0.799 118.974 119.914 -0.234 0.000 2.555 210 V HA 1.043 5.314 4.120 0.253 0.000 0.302 210 V C 0.338 176.297 176.094 -0.226 0.000 1.038 210 V CA -0.539 61.553 62.300 -0.347 0.000 0.887 210 V CB 1.343 32.964 31.823 -0.336 0.000 0.991 210 V HN 0.581 nan 8.190 nan 0.000 0.434 211 G N 2.760 111.135 108.800 -0.708 0.000 2.606 211 G HA2 0.697 4.808 3.960 0.253 0.000 0.300 211 G HA3 0.697 4.808 3.960 0.253 0.000 0.300 211 G C -1.853 172.598 174.900 -0.748 0.000 1.360 211 G CA -0.979 43.767 45.100 -0.590 0.000 0.783 211 G HN 0.824 nan 8.290 nan 0.000 0.484 212 L N 0.033 121.000 121.223 -0.426 0.000 2.354 212 L HA 0.835 5.327 4.340 0.253 0.000 0.264 212 L C -0.179 176.703 176.870 0.019 0.000 1.008 212 L CA -0.957 53.711 54.840 -0.288 0.000 0.819 212 L CB 2.335 43.980 42.059 -0.691 0.000 1.339 212 L HN 0.615 nan 8.230 nan 0.000 0.420 213 S N 0.060 115.745 115.700 -0.026 0.000 2.541 213 S HA 0.889 5.511 4.470 0.253 0.000 0.271 213 S C -0.960 173.527 174.600 -0.188 0.000 1.133 213 S CA -0.297 57.830 58.200 -0.121 0.000 0.876 213 S CB 2.058 65.109 63.200 -0.247 0.000 1.105 213 S HN 0.865 nan 8.310 nan 0.000 0.470 214 G N 0.935 109.592 108.800 -0.238 0.000 2.659 214 G HA2 0.853 4.964 3.960 0.253 0.000 0.296 214 G HA3 0.853 4.964 3.960 0.253 0.000 0.296 214 G C -1.297 173.375 174.900 -0.381 0.000 1.369 214 G CA -0.167 44.702 45.100 -0.385 0.000 0.937 214 G HN 1.188 nan 8.290 nan 0.000 0.485 215 A N 0.321 122.845 122.820 -0.494 0.000 2.574 215 A HA 0.922 5.393 4.320 0.253 0.000 0.297 215 A C 0.053 177.573 177.584 -0.105 0.000 1.062 215 A CA -0.049 51.848 52.037 -0.234 0.000 0.686 215 A CB 1.428 20.355 19.000 -0.123 0.000 1.285 215 A HN 1.599 nan 8.150 nan 0.000 0.403 216 T N -0.546 114.051 114.554 0.071 0.000 2.922 216 T HA 0.765 5.267 4.350 0.253 0.000 0.281 216 T C 0.822 175.657 174.700 0.226 0.000 1.005 216 T CA -0.066 62.157 62.100 0.204 0.000 0.982 216 T CB 1.125 70.137 68.868 0.241 0.000 1.158 216 T HN 1.540 nan 8.240 nan 0.000 0.566 217 G N -0.936 107.978 108.800 0.191 0.000 2.651 217 G HA2 0.456 4.568 3.960 0.253 0.000 0.260 217 G HA3 0.456 4.568 3.960 0.253 0.000 0.260 217 G C 0.906 175.869 174.900 0.106 0.000 1.216 217 G CA -0.396 44.739 45.100 0.057 0.000 0.913 217 G HN 1.073 nan 8.290 nan 0.000 0.535 218 A N -0.809 121.806 122.820 -0.342 0.000 2.218 218 A HA 0.300 4.772 4.320 0.253 0.000 0.209 218 A C 1.081 178.656 177.584 -0.015 0.000 1.168 218 A CA 0.848 52.588 52.037 -0.495 0.000 0.804 218 A CB -0.275 18.075 19.000 -1.085 0.000 0.834 218 A HN 0.751 nan 8.150 nan 0.000 0.482 219 Q N -1.115 118.604 119.800 -0.135 0.000 2.433 219 Q HA 0.587 5.078 4.340 0.253 0.000 0.279 219 Q C -0.343 175.070 176.000 -0.977 0.000 1.105 219 Q CA -1.116 54.392 55.803 -0.491 0.000 0.815 219 Q CB 1.230 29.757 28.738 -0.352 0.000 1.403 219 Q HN 0.223 nan 8.270 nan 0.000 0.435 220 R N 1.111 120.662 120.500 -1.581 0.000 2.494 220 R HA -0.139 4.352 4.340 0.253 0.000 0.291 220 R C -0.634 175.199 176.300 -0.778 0.000 0.953 220 R CA 1.319 56.423 56.100 -1.660 0.000 1.098 220 R CB -0.101 29.624 30.300 -0.959 0.000 0.911 220 R HN 0.840 nan 8.270 nan 0.000 0.407 221 D N 0.939 121.026 120.400 -0.521 0.000 3.079 221 D HA -0.208 4.583 4.640 0.253 0.000 0.214 221 D C -0.793 175.524 176.300 0.027 0.000 1.145 221 D CA 1.660 55.599 54.000 -0.100 0.000 0.958 221 D CB -1.065 39.555 40.800 -0.301 0.000 1.117 221 D HN 0.660 nan 8.370 nan 0.000 0.416 222 A N 0.052 122.861 122.820 -0.018 0.000 2.923 222 A HA 0.648 5.119 4.320 0.253 0.000 0.306 222 A C 0.581 178.259 177.584 0.158 0.000 1.542 222 A CA 0.792 52.855 52.037 0.044 0.000 1.225 222 A CB 0.186 19.152 19.000 -0.057 0.000 1.147 222 A HN 0.474 nan 8.150 nan 0.000 0.542 223 A N 2.082 125.020 122.820 0.196 0.000 2.588 223 A HA 0.913 5.385 4.320 0.253 0.000 0.290 223 A C -0.759 176.912 177.584 0.145 0.000 1.136 223 A CA -0.243 51.921 52.037 0.212 0.000 0.681 223 A CB 1.167 20.323 19.000 0.259 0.000 1.282 223 A HN 0.995 nan 8.150 nan 0.000 0.421 224 E N -1.033 119.221 120.200 0.091 0.000 2.422 224 E HA 0.550 5.052 4.350 0.253 0.000 0.280 224 E C -0.731 175.745 176.600 -0.206 0.000 1.091 224 E CA -0.469 55.896 56.400 -0.059 0.000 0.849 224 E CB 0.928 30.568 29.700 -0.099 0.000 1.353 224 E HN 0.918 nan 8.360 nan 0.000 0.449 225 T N -1.287 113.132 114.554 -0.226 0.000 2.882 225 T HA 0.430 4.931 4.350 0.253 0.000 0.287 225 T C -0.342 174.084 174.700 -0.457 0.000 1.014 225 T CA -0.350 61.637 62.100 -0.189 0.000 1.049 225 T CB 0.465 69.304 68.868 -0.048 0.000 1.001 225 T HN 0.601 nan 8.240 nan 0.000 0.525 226 H N -0.075 119.017 119.070 0.038 0.000 2.514 226 H HA 0.328 5.037 4.556 0.256 0.000 0.226 226 H C -1.086 174.222 175.328 -0.033 0.000 1.421 226 H CA -0.802 55.255 56.048 0.015 0.000 1.394 226 H CB 0.127 29.873 29.762 -0.028 0.000 1.701 226 H HN 0.576 nan 8.280 nan 0.000 0.515 227 D N 1.316 121.734 120.400 0.030 0.000 2.210 227 D HA 0.282 5.074 4.640 0.253 0.000 0.249 227 D C 0.034 176.203 176.300 -0.218 0.000 1.078 227 D CA -0.380 53.536 54.000 -0.140 0.000 0.875 227 D CB 2.635 43.298 40.800 -0.229 0.000 1.175 227 D HN 0.095 nan 8.370 nan 0.000 0.440 228 V N 2.737 122.499 119.914 -0.253 0.000 2.487 228 V HA 0.130 4.402 4.120 0.253 0.000 0.298 228 V C -0.143 175.997 176.094 0.077 0.000 1.028 228 V CA -0.584 61.699 62.300 -0.028 0.000 0.860 228 V CB 1.296 33.145 31.823 0.043 0.000 0.991 228 V HN 0.513 nan 8.190 nan 0.000 0.427 229 Y N 1.868 122.436 120.300 0.446 0.000 2.503 229 Y HA 0.249 4.954 4.550 0.259 0.000 0.277 229 Y C 1.302 177.278 175.900 0.126 0.000 1.102 229 Y CA 0.393 58.687 58.100 0.323 0.000 1.261 229 Y CB 0.518 39.089 38.460 0.185 0.000 1.096 229 Y HN 0.710 nan 8.280 nan 0.000 0.546 230 S N -2.258 113.634 115.700 0.319 0.000 2.570 230 S HA 0.540 5.161 4.470 0.253 0.000 0.270 230 S C -1.979 172.915 174.600 0.491 0.000 1.149 230 S CA -0.764 57.497 58.200 0.102 0.000 0.837 230 S CB 2.281 65.577 63.200 0.159 0.000 1.124 230 S HN 0.192 nan 8.310 nan 0.000 0.465 231 W N 2.083 123.555 121.300 0.287 0.000 3.615 231 W HA 0.651 5.527 4.660 0.360 0.000 0.319 231 W C -1.354 175.492 176.519 0.545 0.000 1.172 231 W CA -0.281 57.378 57.345 0.522 0.000 1.240 231 W CB 1.530 31.387 29.460 0.662 0.000 1.313 231 W HN 1.253 nan 8.180 nan 0.000 0.487 232 S N 4.741 120.701 115.700 0.434 0.000 2.568 232 S HA 0.907 5.529 4.470 0.253 0.000 0.293 232 S C -1.550 172.894 174.600 -0.259 0.000 1.089 232 S CA -0.591 57.608 58.200 -0.003 0.000 0.945 232 S CB 2.736 65.951 63.200 0.025 0.000 1.077 232 S HN 0.684 nan 8.310 nan 0.000 0.485 233 F N 1.645 121.013 119.950 -0.969 0.000 2.641 233 F HA 0.637 5.310 4.527 0.243 0.000 0.308 233 F C -1.357 174.064 175.800 -0.632 0.000 1.105 233 F CA -0.274 57.207 58.000 -0.864 0.000 0.964 233 F CB 1.879 40.088 39.000 -1.317 0.000 1.294 233 F HN 1.018 nan 8.300 nan 0.000 0.442 234 H N 3.520 121.906 119.070 -1.139 0.000 3.086 234 H HA 0.770 5.476 4.556 0.250 0.000 0.353 234 H C -2.211 172.692 175.328 -0.709 0.000 1.134 234 H CA -0.173 55.478 56.048 -0.661 0.000 1.248 234 H CB 1.690 31.231 29.762 -0.369 0.000 1.878 234 H HN 1.078 nan 8.280 nan 0.000 0.527 235 A N 2.976 125.384 122.820 -0.686 0.000 2.498 235 A HA 0.603 5.074 4.320 0.253 0.000 0.298 235 A C -1.161 176.251 177.584 -0.286 0.000 1.075 235 A CA -0.392 51.496 52.037 -0.247 0.000 0.714 235 A CB 2.011 21.036 19.000 0.042 0.000 1.299 235 A HN 0.532 nan 8.150 nan 0.000 0.407 236 S N 1.195 116.868 115.700 -0.046 0.000 2.736 236 S HA 0.540 5.162 4.470 0.253 0.000 0.285 236 S C -1.394 173.209 174.600 0.004 0.000 1.163 236 S CA -0.438 57.745 58.200 -0.029 0.000 1.025 236 S CB 0.628 63.863 63.200 0.058 0.000 1.030 236 S HN 0.858 nan 8.310 nan 0.000 0.486 237 L N 6.544 127.745 121.223 -0.037 0.000 2.262 237 L HA 0.543 5.035 4.340 0.253 0.000 0.288 237 L C -2.409 174.429 176.870 -0.054 0.000 1.035 237 L CA -2.289 52.509 54.840 -0.070 0.000 0.820 237 L CB 1.415 43.351 42.059 -0.206 0.000 1.204 237 L HN 0.452 nan 8.230 nan 0.000 0.424 238 P HA -0.016 nan 4.420 nan 0.000 0.264 238 P C 0.257 177.543 177.300 -0.023 0.000 1.183 238 P CA 0.550 63.639 63.100 -0.017 0.000 0.763 238 P CB 0.785 32.481 31.700 -0.006 0.000 0.807 239 E N 1.054 121.247 120.200 -0.012 0.000 4.807 239 E HA -0.308 4.193 4.350 0.253 0.000 0.171 239 E C 0.446 177.041 176.600 -0.008 0.000 1.266 239 E CA 2.833 59.230 56.400 -0.006 0.000 2.327 239 E CB -1.854 27.845 29.700 -0.001 0.000 1.829 239 E HN 0.819 nan 8.360 nan 0.000 0.414 240 T N 0.000 114.536 114.554 -0.031 0.000 3.816 240 T HA 0.000 4.502 4.350 0.253 0.000 0.228 240 T CA 0.000 nan 62.100 nan 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658