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 2a9w_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.643 176.600 0.072 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.531 32.500 0.052 0.000 1.064 3 Q N 0.211 120.055 119.800 0.074 0.000 2.096 3 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 3 Q C 1.707 177.763 176.000 0.095 0.000 0.982 3 Q CA 2.305 58.118 55.803 0.017 0.000 0.850 3 Q CB -0.397 28.226 28.738 -0.193 0.000 0.901 3 Q HN 0.427 nan 8.270 nan 0.000 0.422 4 Y N 0.710 121.041 120.300 0.052 0.000 2.163 4 Y HA -0.146 4.403 4.550 -0.003 0.000 0.288 4 Y C 1.645 177.517 175.900 -0.047 0.000 1.136 4 Y CA 1.329 59.424 58.100 -0.008 0.000 1.147 4 Y CB -0.139 38.316 38.460 -0.008 0.000 0.987 4 Y HN 0.028 nan 8.280 nan 0.000 0.509 5 L N -0.073 121.128 121.223 -0.035 0.000 2.131 5 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 5 L C 2.311 179.093 176.870 -0.146 0.000 1.092 5 L CA 1.631 56.393 54.840 -0.130 0.000 0.759 5 L CB -0.567 41.493 42.059 0.001 0.000 0.903 5 L HN 0.282 nan 8.230 nan 0.000 0.435 6 E N 0.026 120.173 120.200 -0.087 0.000 2.110 6 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 6 E C 2.088 178.600 176.600 -0.146 0.000 0.988 6 E CA 1.033 57.386 56.400 -0.077 0.000 0.804 6 E CB -0.095 29.591 29.700 -0.023 0.000 0.745 6 E HN 0.253 nan 8.360 nan 0.000 0.458 7 L N 0.616 121.704 121.223 -0.225 0.000 2.056 7 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 7 L C 2.079 178.737 176.870 -0.354 0.000 1.078 7 L CA 1.631 56.237 54.840 -0.390 0.000 0.749 7 L CB -0.308 41.486 42.059 -0.442 0.000 0.901 7 L HN 0.135 nan 8.230 nan 0.000 0.433 8 M N -1.129 118.237 119.600 -0.391 0.000 2.080 8 M HA -0.264 4.216 4.480 -0.001 0.000 0.260 8 M C 2.354 178.537 176.300 -0.196 0.000 1.068 8 M CA 2.096 57.206 55.300 -0.317 0.000 1.109 8 M CB -0.506 31.886 32.600 -0.347 0.000 1.342 8 M HN 0.336 nan 8.290 nan 0.000 0.405 9 Q N 0.824 120.527 119.800 -0.162 0.000 2.124 9 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 9 Q C 1.834 177.781 176.000 -0.088 0.000 0.977 9 Q CA 1.779 57.524 55.803 -0.097 0.000 0.850 9 Q CB -0.190 28.509 28.738 -0.066 0.000 0.901 9 Q HN 0.362 nan 8.270 nan 0.000 0.429 10 K N -1.000 119.328 120.400 -0.120 0.000 2.057 10 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 10 K C 1.787 178.332 176.600 -0.092 0.000 1.049 10 K CA 1.366 57.592 56.287 -0.102 0.000 0.931 10 K CB -0.005 32.406 32.500 -0.149 0.000 0.714 10 K HN 0.145 nan 8.250 nan 0.000 0.440 11 V N 1.754 121.595 119.914 -0.122 0.000 2.407 11 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 11 V C 2.277 178.338 176.094 -0.054 0.000 1.055 11 V CA 1.477 63.727 62.300 -0.083 0.000 1.049 11 V CB -0.330 31.435 31.823 -0.096 0.000 0.662 11 V HN 0.324 nan 8.190 nan 0.000 0.455 12 L N -0.263 120.922 121.223 -0.063 0.000 2.027 12 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 12 L C 2.364 179.228 176.870 -0.010 0.000 1.074 12 L CA 1.612 56.430 54.840 -0.037 0.000 0.745 12 L CB -0.670 41.363 42.059 -0.044 0.000 0.898 12 L HN 0.355 nan 8.230 nan 0.000 0.433 13 D N -0.293 120.098 120.400 -0.014 0.000 2.162 13 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 13 D C 1.783 178.082 176.300 -0.001 0.000 0.967 13 D CA 1.149 55.148 54.000 -0.003 0.000 0.840 13 D CB 0.105 40.903 40.800 -0.005 0.000 0.972 13 D HN 0.444 nan 8.370 nan 0.000 0.482 14 E N 0.312 120.508 120.200 -0.007 0.000 2.490 14 E HA 0.200 4.549 4.350 -0.001 0.000 0.209 14 E C 1.108 177.713 176.600 0.008 0.000 0.971 14 E CA -0.242 56.160 56.400 0.003 0.000 0.988 14 E CB 0.844 30.548 29.700 0.007 0.000 1.029 14 E HN 0.016 nan 8.360 nan 0.000 0.496 15 G N 1.396 110.197 108.800 0.000 0.000 2.484 15 G HA2 0.068 4.027 3.960 -0.001 0.000 0.235 15 G HA3 0.068 4.027 3.960 -0.001 0.000 0.235 15 G C -0.105 174.801 174.900 0.009 0.000 1.282 15 G CA 0.074 45.178 45.100 0.007 0.000 0.857 15 G HN -0.090 nan 8.290 nan 0.000 0.571 16 T N 1.769 116.331 114.554 0.013 0.000 2.859 16 T HA 0.345 4.695 4.350 -0.001 0.000 0.281 16 T C 0.181 174.879 174.700 -0.004 0.000 1.005 16 T CA -0.324 61.780 62.100 0.006 0.000 1.025 16 T CB 1.409 70.282 68.868 0.009 0.000 0.977 16 T HN 0.538 nan 8.240 nan 0.000 0.458 17 Q N 2.664 122.460 119.800 -0.007 0.000 2.295 17 Q HA 0.443 4.782 4.340 -0.001 0.000 0.259 17 Q C -0.160 175.828 176.000 -0.020 0.000 0.976 17 Q CA -0.221 55.573 55.803 -0.014 0.000 0.923 17 Q CB 0.570 29.304 28.738 -0.008 0.000 1.185 17 Q HN 0.555 nan 8.270 nan 0.000 0.410 18 K N 1.558 121.937 120.400 -0.034 0.000 2.583 18 K HA 0.303 4.622 4.320 -0.001 0.000 0.260 18 K C -1.176 175.391 176.600 -0.055 0.000 0.931 18 K CA -0.881 55.384 56.287 -0.037 0.000 0.849 18 K CB 1.023 33.501 32.500 -0.036 0.000 1.347 18 K HN 0.287 nan 8.250 nan 0.000 0.425 19 N N 1.900 120.578 118.700 -0.036 0.000 2.263 19 N HA 0.050 4.789 4.740 -0.001 0.000 0.239 19 N C -0.658 174.826 175.510 -0.043 0.000 1.317 19 N CA 0.363 53.397 53.050 -0.026 0.000 0.909 19 N CB 0.354 38.841 38.487 -0.001 0.000 1.171 19 N HN 0.807 nan 8.380 nan 0.000 0.492 20 D N -1.843 118.556 120.400 -0.003 0.000 2.525 20 D HA 0.132 4.771 4.640 -0.001 0.000 0.249 20 D C -0.415 175.911 176.300 0.044 0.000 1.072 20 D CA -0.732 53.273 54.000 0.009 0.000 1.067 20 D CB 1.037 41.886 40.800 0.083 0.000 1.282 20 D HN 0.455 nan 8.370 nan 0.000 0.587 21 R N 0.269 120.806 120.500 0.061 0.000 3.588 21 R HA 0.007 4.346 4.340 -0.001 0.000 0.321 21 R C 0.038 176.372 176.300 0.057 0.000 0.664 21 R CA 0.597 56.735 56.100 0.064 0.000 1.038 21 R CB -1.655 28.698 30.300 0.089 0.000 0.907 21 R HN 0.536 nan 8.270 nan 0.000 0.358 22 T N 0.550 115.128 114.554 0.041 0.000 2.910 22 T HA -0.184 4.166 4.350 -0.001 0.000 0.459 22 T C 0.584 175.305 174.700 0.035 0.000 0.777 22 T CA 0.536 62.655 62.100 0.032 0.000 2.387 22 T CB -1.414 67.472 68.868 0.029 0.000 1.610 22 T HN 1.070 nan 8.240 nan 0.000 0.515 23 G N 0.640 109.463 108.800 0.040 0.000 2.635 23 G HA2 0.597 4.556 3.960 -0.001 0.000 0.194 23 G HA3 0.597 4.556 3.960 -0.001 0.000 0.194 23 G C -0.503 174.428 174.900 0.050 0.000 1.198 23 G CA -0.233 44.891 45.100 0.040 0.000 0.972 23 G HN 0.614 nan 8.290 nan 0.000 0.520 24 T N 1.180 115.777 114.554 0.071 0.000 2.916 24 T HA 0.471 4.821 4.350 -0.001 0.000 0.303 24 T C 0.988 175.773 174.700 0.141 0.000 1.025 24 T CA 0.608 62.769 62.100 0.102 0.000 1.142 24 T CB 0.863 69.791 68.868 0.100 0.000 0.947 24 T HN 0.906 nan 8.240 nan 0.000 0.544 25 G N 2.002 110.845 108.800 0.071 0.000 2.606 25 G HA2 0.509 4.468 3.960 -0.001 0.000 0.252 25 G HA3 0.509 4.468 3.960 -0.001 0.000 0.252 25 G C 0.126 175.016 174.900 -0.017 0.000 1.206 25 G CA -0.390 44.722 45.100 0.019 0.000 0.861 25 G HN 0.929 nan 8.290 nan 0.000 0.561 26 T N -2.237 112.260 114.554 -0.096 0.000 2.816 26 T HA 0.628 4.978 4.350 -0.001 0.000 0.299 26 T C -0.758 173.888 174.700 -0.091 0.000 1.230 26 T CA -0.930 61.068 62.100 -0.171 0.000 1.007 26 T CB 1.477 70.114 68.868 -0.386 0.000 1.289 26 T HN 0.359 nan 8.240 nan 0.000 0.508 27 L N 1.874 123.058 121.223 -0.066 0.000 2.313 27 L HA 0.733 5.072 4.340 -0.001 0.000 0.283 27 L C -0.114 176.757 176.870 0.002 0.000 1.013 27 L CA -0.678 54.147 54.840 -0.025 0.000 0.816 27 L CB 1.787 43.834 42.059 -0.019 0.000 1.236 27 L HN 0.934 nan 8.230 nan 0.000 0.419 28 S N 4.576 120.288 115.700 0.020 0.000 2.549 28 S HA 0.803 5.273 4.470 -0.001 0.000 0.280 28 S C -0.819 173.827 174.600 0.076 0.000 1.109 28 S CA -0.648 57.594 58.200 0.071 0.000 0.905 28 S CB 1.656 64.904 63.200 0.081 0.000 1.081 28 S HN 0.512 nan 8.310 nan 0.000 0.477 29 I N 0.274 120.907 120.570 0.105 0.000 2.892 29 I HA 0.795 4.965 4.170 -0.001 0.000 0.306 29 I C -1.670 174.579 176.117 0.220 0.000 1.078 29 I CA -1.128 60.245 61.300 0.121 0.000 1.032 29 I CB 1.989 40.026 38.000 0.062 0.000 1.229 29 I HN 0.606 nan 8.210 nan 0.000 0.435 30 F N 2.838 122.813 119.950 0.042 0.000 2.477 30 F HA 0.760 5.287 4.527 -0.001 0.000 0.335 30 F C 0.289 176.115 175.800 0.043 0.000 1.130 30 F CA -0.235 57.791 58.000 0.043 0.000 0.948 30 F CB 1.466 40.487 39.000 0.036 0.000 1.154 30 F HN 0.959 nan 8.300 nan 0.000 0.439 31 G N 4.157 112.625 108.800 -0.553 0.000 3.313 31 G HA2 0.035 3.994 3.960 -0.001 0.000 0.563 31 G HA3 0.035 3.994 3.960 -0.001 0.000 0.563 31 G C -1.589 173.240 174.900 -0.120 0.000 1.037 31 G CA -0.104 44.714 45.100 -0.470 0.000 0.848 31 G HN 1.314 nan 8.290 nan 0.000 0.416 32 H N 0.735 119.684 119.070 -0.202 0.000 3.016 32 H HA 0.810 5.365 4.556 -0.001 0.000 0.362 32 H C -0.638 174.651 175.328 -0.065 0.000 1.233 32 H CA -0.355 55.657 56.048 -0.060 0.000 1.124 32 H CB 2.127 31.934 29.762 0.076 0.000 1.850 32 H HN 0.746 nan 8.280 nan 0.000 0.549 33 Q N 3.501 122.882 119.800 -0.699 0.000 2.309 33 Q HA 0.510 4.849 4.340 -0.001 0.000 0.273 33 Q C -1.774 173.986 176.000 -0.400 0.000 1.040 33 Q CA -0.801 54.776 55.803 -0.376 0.000 0.834 33 Q CB 1.808 30.352 28.738 -0.324 0.000 1.345 33 Q HN 0.696 nan 8.270 nan 0.000 0.414 34 M N 2.324 121.848 119.600 -0.125 0.000 2.591 34 M HA 0.596 5.075 4.480 -0.001 0.000 0.306 34 M C -0.931 175.150 176.300 -0.364 0.000 1.190 34 M CA -0.784 54.373 55.300 -0.238 0.000 0.889 34 M CB 2.799 35.304 32.600 -0.158 0.000 1.728 34 M HN 0.507 nan 8.290 nan 0.000 0.458 35 R N 1.531 121.708 120.500 -0.538 0.000 2.561 35 R HA 0.675 5.014 4.340 -0.001 0.000 0.297 35 R C -2.154 173.787 176.300 -0.598 0.000 0.969 35 R CA -0.357 55.488 56.100 -0.426 0.000 0.879 35 R CB 1.354 31.506 30.300 -0.247 0.000 1.178 35 R HN 0.606 nan 8.270 nan 0.000 0.445 36 F N 2.707 122.660 119.950 0.006 0.000 2.445 36 F HA 0.304 4.829 4.527 -0.003 0.000 0.348 36 F C 0.338 176.173 175.800 0.058 0.000 1.125 36 F CA -0.721 57.308 58.000 0.048 0.000 0.983 36 F CB 1.680 40.739 39.000 0.099 0.000 1.198 36 F HN 0.479 nan 8.300 nan 0.000 0.436 37 N N 4.509 123.310 118.700 0.169 0.000 2.399 37 N HA 0.151 4.890 4.740 -0.001 0.000 0.259 37 N C 0.972 176.573 175.510 0.152 0.000 1.160 37 N CA -0.227 52.900 53.050 0.127 0.000 0.946 37 N CB 0.635 39.169 38.487 0.079 0.000 1.156 37 N HN 0.757 nan 8.380 nan 0.000 0.489 38 L N 2.330 123.644 121.223 0.151 0.000 2.349 38 L HA -0.170 4.170 4.340 -0.001 0.000 0.220 38 L C 2.100 179.061 176.870 0.153 0.000 1.130 38 L CA 0.678 55.606 54.840 0.147 0.000 0.791 38 L CB -0.271 41.835 42.059 0.079 0.000 0.918 38 L HN 0.688 nan 8.230 nan 0.000 0.444 39 Q N -0.415 119.454 119.800 0.116 0.000 2.378 39 Q HA -0.107 4.232 4.340 -0.001 0.000 0.205 39 Q C 1.095 177.159 176.000 0.107 0.000 0.954 39 Q CA 0.849 56.717 55.803 0.107 0.000 0.901 39 Q CB 0.011 28.796 28.738 0.079 0.000 0.981 39 Q HN 0.517 nan 8.270 nan 0.000 0.483 40 D N 0.086 120.552 120.400 0.110 0.000 2.349 40 D HA 0.164 4.803 4.640 -0.001 0.000 0.224 40 D C 0.675 177.041 176.300 0.111 0.000 1.029 40 D CA 0.718 54.778 54.000 0.100 0.000 0.879 40 D CB 0.644 41.501 40.800 0.096 0.000 0.906 40 D HN 0.244 nan 8.370 nan 0.000 0.528 41 G N 0.271 109.153 108.800 0.137 0.000 2.362 41 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.656 41 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.656 41 G C -1.288 173.713 174.900 0.169 0.000 1.376 41 G CA -1.161 44.029 45.100 0.149 0.000 0.971 41 G HN 0.024 nan 8.290 nan 0.000 0.636 42 F N 3.451 123.409 119.950 0.014 0.000 2.506 42 F HA 0.504 5.029 4.527 -0.003 0.000 0.371 42 F C -1.054 174.693 175.800 -0.089 0.000 1.078 42 F CA -1.736 56.235 58.000 -0.047 0.000 1.195 42 F CB 1.213 40.120 39.000 -0.154 0.000 1.099 42 F HN 0.218 nan 8.300 nan 0.000 0.548 43 P HA 0.031 nan 4.420 nan 0.000 0.235 43 P C -0.890 176.069 177.300 -0.568 0.000 1.765 43 P CA 0.054 62.823 63.100 -0.551 0.000 1.034 43 P CB 0.150 31.381 31.700 -0.781 0.000 1.984 44 L N 4.559 125.612 121.223 -0.283 0.000 2.280 44 L HA 0.217 4.557 4.340 -0.001 0.000 0.287 44 L C 0.263 177.059 176.870 -0.123 0.000 1.023 44 L CA -0.995 53.703 54.840 -0.236 0.000 0.819 44 L CB 1.480 43.389 42.059 -0.251 0.000 1.212 44 L HN 0.032 nan 8.230 nan 0.000 0.420 45 V N 2.392 122.191 119.914 -0.192 0.000 2.752 45 V HA 0.123 4.243 4.120 -0.001 0.000 0.306 45 V C 1.068 177.221 176.094 0.097 0.000 1.099 45 V CA 0.869 63.090 62.300 -0.131 0.000 1.240 45 V CB 0.059 31.686 31.823 -0.327 0.000 0.887 45 V HN 1.007 nan 8.190 nan 0.000 0.499 46 T N -1.038 113.580 114.554 0.107 0.000 2.985 46 T HA 0.029 4.379 4.350 -0.001 0.000 0.254 46 T C 1.243 176.035 174.700 0.154 0.000 1.021 46 T CA 0.531 62.706 62.100 0.124 0.000 0.957 46 T CB -0.267 68.660 68.868 0.099 0.000 1.047 46 T HN 1.036 nan 8.240 nan 0.000 0.511 47 T N 0.548 115.194 114.554 0.154 0.000 3.215 47 T HA 0.238 4.588 4.350 -0.001 0.000 0.254 47 T C 0.321 175.075 174.700 0.090 0.000 1.149 47 T CA -0.203 61.998 62.100 0.169 0.000 1.042 47 T CB -0.654 68.257 68.868 0.073 0.000 0.966 47 T HN 0.819 nan 8.240 nan 0.000 0.534 48 K N -0.284 120.154 120.400 0.063 0.000 2.589 48 K HA 0.476 4.795 4.320 -0.001 0.000 0.265 48 K C -1.303 175.290 176.600 -0.010 0.000 0.935 48 K CA -1.113 55.184 56.287 0.017 0.000 0.850 48 K CB 1.208 33.680 32.500 -0.047 0.000 1.372 48 K HN -0.073 nan 8.250 nan 0.000 0.420 49 R N 1.809 122.288 120.500 -0.035 0.000 2.421 49 R HA 0.190 4.529 4.340 -0.001 0.000 0.305 49 R C -1.181 175.035 176.300 -0.140 0.000 1.039 49 R CA 0.144 56.203 56.100 -0.069 0.000 1.003 49 R CB 0.219 30.457 30.300 -0.104 0.000 0.959 49 R HN 0.696 nan 8.270 nan 0.000 0.427 50 C N 6.653 125.930 119.300 -0.037 0.000 2.408 50 C HA 0.539 4.999 4.460 -0.001 0.000 0.321 50 C C -1.098 173.794 174.990 -0.163 0.000 1.245 50 C CA -0.715 58.208 59.018 -0.158 0.000 1.523 50 C CB 0.609 28.279 27.740 -0.116 0.000 2.178 50 C HN 0.887 nan 8.230 nan 0.000 0.488 51 H N 5.388 124.466 119.070 0.014 0.000 2.473 51 H HA 0.332 4.887 4.556 -0.001 0.000 0.327 51 H C 0.587 175.861 175.328 -0.090 0.000 1.105 51 H CA -0.211 55.835 56.048 -0.004 0.000 1.280 51 H CB 1.569 31.355 29.762 0.040 0.000 1.450 51 H HN 0.699 nan 8.280 nan 0.000 0.492 52 L N 1.665 122.888 121.223 0.000 0.000 2.554 52 L HA 0.114 4.453 4.340 -0.001 0.000 0.225 52 L C 2.632 179.468 176.870 -0.057 0.000 1.104 52 L CA 0.156 54.910 54.840 -0.143 0.000 0.866 52 L CB 0.038 41.946 42.059 -0.251 0.000 1.047 52 L HN 0.496 nan 8.230 nan 0.000 0.468 53 R N 0.257 120.821 120.500 0.107 0.000 2.115 53 R HA -0.205 4.134 4.340 -0.001 0.000 0.239 53 R C 2.308 178.773 176.300 0.275 0.000 1.133 53 R CA 2.259 58.540 56.100 0.301 0.000 0.935 53 R CB -0.135 30.304 30.300 0.231 0.000 0.853 53 R HN 0.195 nan 8.270 nan 0.000 0.433 54 S N 0.381 116.190 115.700 0.182 0.000 2.383 54 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 54 S C 1.904 176.592 174.600 0.147 0.000 1.026 54 S CA 1.240 59.566 58.200 0.210 0.000 0.981 54 S CB -0.169 63.184 63.200 0.254 0.000 0.818 54 S HN 0.299 nan 8.310 nan 0.000 0.472 55 I N 1.270 121.760 120.570 -0.133 0.000 2.226 55 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 55 I C 2.019 178.012 176.117 -0.207 0.000 1.100 55 I CA 1.245 62.291 61.300 -0.424 0.000 1.374 55 I CB -0.421 37.111 38.000 -0.781 0.000 1.057 55 I HN 0.258 nan 8.210 nan 0.000 0.413 56 I N -0.165 120.296 120.570 -0.182 0.000 2.142 56 I HA -0.306 3.864 4.170 -0.001 0.000 0.240 56 I C 2.671 178.799 176.117 0.018 0.000 1.078 56 I CA 1.312 62.474 61.300 -0.230 0.000 1.343 56 I CB -0.734 37.045 38.000 -0.368 0.000 1.046 56 I HN 0.291 nan 8.210 nan 0.000 0.405 57 H N 0.466 119.679 119.070 0.237 0.000 2.352 57 H HA -0.202 4.354 4.556 -0.001 0.000 0.299 57 H C 2.119 177.595 175.328 0.247 0.000 1.097 57 H CA 1.698 57.927 56.048 0.302 0.000 1.311 57 H CB -0.224 29.616 29.762 0.130 0.000 1.377 57 H HN 0.449 nan 8.280 nan 0.000 0.504 58 E N 0.416 120.744 120.200 0.213 0.000 2.077 58 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 58 E C 2.246 178.705 176.600 -0.234 0.000 0.989 58 E CA 0.669 57.081 56.400 0.021 0.000 0.800 58 E CB -0.013 29.712 29.700 0.043 0.000 0.746 58 E HN 0.153 nan 8.360 nan 0.000 0.452 59 L N 1.063 122.214 121.223 -0.120 0.000 2.046 59 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 59 L C 2.175 179.118 176.870 0.122 0.000 1.077 59 L CA 1.510 56.341 54.840 -0.015 0.000 0.747 59 L CB -0.465 41.571 42.059 -0.038 0.000 0.896 59 L HN 0.218 nan 8.230 nan 0.000 0.432 60 L N -2.139 119.176 121.223 0.153 0.000 2.083 60 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 60 L C 2.394 179.356 176.870 0.153 0.000 1.083 60 L CA 1.549 56.507 54.840 0.196 0.000 0.752 60 L CB -0.804 41.406 42.059 0.251 0.000 0.899 60 L HN 0.520 nan 8.230 nan 0.000 0.433 61 W N 0.712 121.976 121.300 -0.060 0.000 2.381 61 W HA -0.209 4.451 4.660 -0.001 0.000 0.301 61 W C 2.253 178.764 176.519 -0.014 0.000 1.205 61 W CA 1.178 58.456 57.345 -0.112 0.000 1.285 61 W CB -0.344 29.109 29.460 -0.011 0.000 1.133 61 W HN -0.026 nan 8.180 nan 0.000 0.521 62 F N 0.595 120.491 119.950 -0.091 0.000 2.095 62 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 62 F C 2.335 178.034 175.800 -0.167 0.000 1.104 62 F CA 1.454 59.186 58.000 -0.446 0.000 1.232 62 F CB -1.557 37.044 39.000 -0.664 0.000 0.987 62 F HN -0.158 nan 8.300 nan 0.000 0.475 63 L N -0.562 120.865 121.223 0.339 0.000 2.191 63 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 63 L C 2.316 179.396 176.870 0.350 0.000 1.103 63 L CA 0.895 56.022 54.840 0.479 0.000 0.769 63 L CB -0.549 41.794 42.059 0.473 0.000 0.908 63 L HN 0.159 nan 8.230 nan 0.000 0.438 64 Q N -0.382 119.492 119.800 0.123 0.000 2.389 64 Q HA 0.010 4.350 4.340 -0.001 0.000 0.204 64 Q C 1.855 177.800 176.000 -0.092 0.000 0.944 64 Q CA 0.943 56.741 55.803 -0.007 0.000 0.908 64 Q CB 0.198 28.894 28.738 -0.070 0.000 1.002 64 Q HN 0.578 nan 8.270 nan 0.000 0.493 65 G N 1.316 110.046 108.800 -0.118 0.000 2.212 65 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.266 65 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.266 65 G C 0.044 174.803 174.900 -0.234 0.000 0.978 65 G CA 0.487 45.496 45.100 -0.152 0.000 0.632 65 G HN 0.392 nan 8.290 nan 0.000 0.537 66 D N 1.079 121.321 120.400 -0.264 0.000 2.295 66 D HA 0.452 5.091 4.640 -0.001 0.000 0.248 66 D C 1.745 177.846 176.300 -0.332 0.000 1.154 66 D CA 0.562 54.443 54.000 -0.198 0.000 0.857 66 D CB 0.918 41.678 40.800 -0.066 0.000 1.117 66 D HN 0.264 nan 8.370 nan 0.000 0.468 67 T N 0.708 115.120 114.554 -0.236 0.000 3.188 67 T HA 0.091 4.441 4.350 -0.001 0.000 0.250 67 T C 0.664 175.438 174.700 0.124 0.000 1.077 67 T CA -0.609 61.359 62.100 -0.219 0.000 0.967 67 T CB -0.321 68.416 68.868 -0.218 0.000 1.006 67 T HN 0.254 nan 8.240 nan 0.000 0.552 68 N N 1.363 120.173 118.700 0.184 0.000 2.518 68 N HA 0.358 5.097 4.740 -0.001 0.000 0.283 68 N C 1.090 176.788 175.510 0.313 0.000 1.119 68 N CA -0.814 52.353 53.050 0.195 0.000 0.983 68 N CB 0.780 39.340 38.487 0.122 0.000 1.139 68 N HN 0.378 nan 8.380 nan 0.000 0.465 69 I N 0.718 121.342 120.570 0.089 0.000 3.646 69 I HA 0.202 4.372 4.170 -0.001 0.000 0.301 69 I C 1.438 177.390 176.117 -0.274 0.000 1.276 69 I CA 0.015 61.187 61.300 -0.214 0.000 1.254 69 I CB -0.357 37.382 38.000 -0.435 0.000 1.020 69 I HN 0.449 nan 8.210 nan 0.000 0.473 70 A N 2.122 124.926 122.820 -0.028 0.000 1.884 70 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 70 A C 2.290 179.894 177.584 0.032 0.000 1.197 70 A CA 2.298 54.356 52.037 0.036 0.000 0.637 70 A CB -1.275 17.786 19.000 0.102 0.000 0.827 70 A HN 0.711 nan 8.150 nan 0.000 0.450 71 Y N 0.572 120.867 120.300 -0.009 0.000 2.165 71 Y HA -0.185 4.365 4.550 -0.001 0.000 0.286 71 Y C 1.942 177.747 175.900 -0.158 0.000 1.155 71 Y CA 1.897 59.988 58.100 -0.015 0.000 1.164 71 Y CB -0.330 38.207 38.460 0.128 0.000 0.978 71 Y HN 0.233 nan 8.280 nan 0.000 0.513 72 L N -0.949 120.005 121.223 -0.448 0.000 2.046 72 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 72 L C 2.470 179.114 176.870 -0.377 0.000 1.077 72 L CA 1.379 55.868 54.840 -0.585 0.000 0.747 72 L CB -0.820 40.853 42.059 -0.644 0.000 0.896 72 L HN 0.279 nan 8.230 nan 0.000 0.432 73 H N 0.417 119.316 119.070 -0.285 0.000 2.357 73 H HA -0.128 4.428 4.556 -0.001 0.000 0.301 73 H C 2.156 177.345 175.328 -0.232 0.000 1.082 73 H CA 1.164 57.088 56.048 -0.207 0.000 1.342 73 H CB -0.153 29.539 29.762 -0.117 0.000 1.389 73 H HN 0.409 nan 8.280 nan 0.000 0.511 74 E N 0.134 120.263 120.200 -0.118 0.000 2.209 74 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 74 E C 0.813 177.253 176.600 -0.268 0.000 0.993 74 E CA 1.131 57.436 56.400 -0.158 0.000 0.819 74 E CB -0.114 29.510 29.700 -0.127 0.000 0.745 74 E HN 0.521 nan 8.360 nan 0.000 0.477 75 N N 0.438 118.868 118.700 -0.450 0.000 2.214 75 N HA 0.072 4.811 4.740 -0.001 0.000 0.214 75 N C -0.648 174.602 175.510 -0.433 0.000 1.132 75 N CA -0.091 52.620 53.050 -0.564 0.000 0.856 75 N CB 0.327 38.142 38.487 -1.119 0.000 1.020 75 N HN 0.096 nan 8.380 nan 0.000 0.509 76 N N 0.332 118.868 118.700 -0.273 0.000 2.725 76 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 76 N C -1.327 174.086 175.510 -0.161 0.000 1.031 76 N CA -0.129 52.816 53.050 -0.175 0.000 0.720 76 N CB -0.495 37.900 38.487 -0.153 0.000 0.930 76 N HN -0.078 nan 8.380 nan 0.000 0.543 77 V N 1.766 121.571 119.914 -0.181 0.000 2.347 77 V HA 0.230 4.350 4.120 -0.001 0.000 0.280 77 V C 1.284 177.359 176.094 -0.031 0.000 1.021 77 V CA 0.208 62.433 62.300 -0.125 0.000 0.847 77 V CB 1.367 33.067 31.823 -0.206 0.000 0.990 77 V HN 0.441 nan 8.190 nan 0.000 0.444 78 T N 1.005 115.570 114.554 0.018 0.000 3.092 78 T HA 0.129 4.478 4.350 -0.001 0.000 0.258 78 T C 1.438 176.174 174.700 0.059 0.000 1.031 78 T CA 0.292 62.432 62.100 0.067 0.000 0.925 78 T CB -0.288 68.607 68.868 0.044 0.000 1.036 78 T HN 0.615 nan 8.240 nan 0.000 0.544 79 I N -3.360 117.233 120.570 0.040 0.000 2.700 79 I HA 0.144 4.313 4.170 -0.001 0.000 0.261 79 I C 1.390 177.453 176.117 -0.090 0.000 1.219 79 I CA 0.791 62.072 61.300 -0.033 0.000 1.463 79 I CB -0.471 37.487 38.000 -0.071 0.000 1.092 79 I HN 0.188 nan 8.210 nan 0.000 0.452 80 W N 1.382 122.699 121.300 0.029 0.000 3.127 80 W HA 0.200 4.860 4.660 -0.001 0.000 0.344 80 W C 1.505 178.108 176.519 0.140 0.000 1.151 80 W CA -0.344 57.082 57.345 0.136 0.000 1.765 80 W CB 0.110 29.564 29.460 -0.011 0.000 1.085 80 W HN 0.046 nan 8.180 nan 0.000 0.596 81 D N 0.943 121.480 120.400 0.229 0.000 2.123 81 D HA -0.253 4.386 4.640 -0.001 0.000 0.196 81 D C 1.953 178.310 176.300 0.096 0.000 0.992 81 D CA 1.907 56.013 54.000 0.177 0.000 0.833 81 D CB -0.398 40.490 40.800 0.148 0.000 0.954 81 D HN 0.454 nan 8.370 nan 0.000 0.455 82 E N -0.857 119.322 120.200 -0.035 0.000 2.338 82 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 82 E C 1.254 177.642 176.600 -0.354 0.000 1.007 82 E CA 0.648 56.889 56.400 -0.266 0.000 0.849 82 E CB -0.473 28.938 29.700 -0.483 0.000 0.774 82 E HN 0.469 nan 8.360 nan 0.000 0.506 83 W N 1.250 122.634 121.300 0.140 0.000 3.013 83 W HA 0.443 5.102 4.660 -0.002 0.000 0.280 83 W C 0.724 177.362 176.519 0.198 0.000 1.249 83 W CA -0.169 57.289 57.345 0.189 0.000 1.577 83 W CB 0.532 30.172 29.460 0.300 0.000 1.057 83 W HN 0.002 nan 8.180 nan 0.000 0.613 84 A N 1.763 124.801 122.820 0.364 0.000 2.340 84 A HA 0.342 4.662 4.320 -0.001 0.000 0.268 84 A C 0.091 177.776 177.584 0.168 0.000 1.100 84 A CA -0.337 51.853 52.037 0.256 0.000 0.803 84 A CB 0.026 19.149 19.000 0.205 0.000 1.043 84 A HN 0.222 nan 8.150 nan 0.000 0.488 85 D N 0.918 121.401 120.400 0.139 0.000 2.447 85 D HA 0.250 4.890 4.640 -0.001 0.000 0.265 85 D C 0.538 176.889 176.300 0.086 0.000 1.250 85 D CA -0.235 53.824 54.000 0.099 0.000 1.046 85 D CB 0.122 40.973 40.800 0.084 0.000 1.095 85 D HN 0.439 nan 8.370 nan 0.000 0.555 86 E N -0.985 119.254 120.200 0.065 0.000 2.160 86 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 86 E C 1.191 177.829 176.600 0.063 0.000 0.991 86 E CA 1.079 57.513 56.400 0.057 0.000 0.810 86 E CB -0.240 29.484 29.700 0.040 0.000 0.742 86 E HN 0.349 nan 8.360 nan 0.000 0.466 87 N N -0.696 118.042 118.700 0.062 0.000 2.467 87 N HA 0.020 4.760 4.740 -0.001 0.000 0.184 87 N C 0.858 176.412 175.510 0.074 0.000 1.106 87 N CA 0.966 54.052 53.050 0.061 0.000 0.892 87 N CB 0.971 39.488 38.487 0.049 0.000 0.969 87 N HN 0.288 nan 8.380 nan 0.000 0.454 88 G N 0.936 109.789 108.800 0.088 0.000 2.141 88 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.242 88 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.242 88 G C -0.519 174.435 174.900 0.089 0.000 0.982 88 G CA -0.176 44.976 45.100 0.087 0.000 0.662 88 G HN 0.248 nan 8.290 nan 0.000 0.527 89 D N -0.382 120.073 120.400 0.091 0.000 2.225 89 D HA 0.568 5.207 4.640 -0.001 0.000 0.249 89 D C 1.383 177.752 176.300 0.114 0.000 1.052 89 D CA -0.273 53.779 54.000 0.087 0.000 0.909 89 D CB 1.485 42.320 40.800 0.058 0.000 1.186 89 D HN 0.137 nan 8.370 nan 0.000 0.431 90 L N 0.701 121.983 121.223 0.099 0.000 2.858 90 L HA 0.272 4.612 4.340 -0.001 0.000 0.251 90 L C 1.161 178.056 176.870 0.042 0.000 1.149 90 L CA -0.038 54.873 54.840 0.119 0.000 0.955 90 L CB 0.271 42.393 42.059 0.105 0.000 1.289 90 L HN 0.643 nan 8.230 nan 0.000 0.542 91 G N 1.583 110.384 108.800 0.003 0.000 2.698 91 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.225 91 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.225 91 G C -2.551 172.291 174.900 -0.096 0.000 1.345 91 G CA -0.518 44.558 45.100 -0.040 0.000 0.871 91 G HN -0.005 nan 8.290 nan 0.000 0.540 92 P HA 0.316 nan 4.420 nan 0.000 0.225 92 P C 0.965 178.127 177.300 -0.230 0.000 1.768 92 P CA 0.558 63.557 63.100 -0.168 0.000 0.943 92 P CB -0.442 31.157 31.700 -0.168 0.000 1.936 93 V N -1.699 118.060 119.914 -0.258 0.000 3.698 93 V HA 0.075 4.194 4.120 -0.001 0.000 0.280 93 V C 1.574 177.433 176.094 -0.392 0.000 0.995 93 V CA -0.325 61.751 62.300 -0.373 0.000 1.000 93 V CB -0.973 30.638 31.823 -0.353 0.000 1.248 93 V HN 0.085 nan 8.190 nan 0.000 0.429 94 Y N 1.583 121.668 120.300 -0.359 0.000 1.987 94 Y HA -0.348 4.202 4.550 -0.000 0.000 0.222 94 Y C 2.741 178.189 175.900 -0.753 0.000 1.222 94 Y CA 3.020 60.738 58.100 -0.637 0.000 1.007 94 Y CB -1.898 35.860 38.460 -1.168 0.000 0.811 94 Y HN 0.792 nan 8.280 nan 0.000 0.530 95 G N -0.686 107.750 108.800 -0.607 0.000 2.505 95 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.220 95 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.220 95 G C 1.754 176.548 174.900 -0.177 0.000 1.145 95 G CA 1.458 46.285 45.100 -0.455 0.000 0.761 95 G HN 0.276 nan 8.290 nan 0.000 0.571 96 K N -0.007 120.281 120.400 -0.187 0.000 2.057 96 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 96 K C 2.595 179.231 176.600 0.059 0.000 1.049 96 K CA 1.294 57.535 56.287 -0.075 0.000 0.931 96 K CB -0.239 32.189 32.500 -0.120 0.000 0.714 96 K HN 0.250 nan 8.250 nan 0.000 0.440 97 Q N -0.802 119.048 119.800 0.084 0.000 2.123 97 Q HA -0.127 4.213 4.340 -0.001 0.000 0.199 97 Q C 2.050 178.356 176.000 0.510 0.000 0.966 97 Q CA 1.040 57.012 55.803 0.281 0.000 0.845 97 Q CB -0.453 28.443 28.738 0.264 0.000 0.907 97 Q HN 0.357 nan 8.270 nan 0.000 0.439 98 W N 1.298 122.715 121.300 0.195 0.000 2.358 98 W HA -0.094 4.565 4.660 -0.002 0.000 0.303 98 W C 1.977 178.614 176.519 0.196 0.000 1.208 98 W CA 0.822 58.299 57.345 0.220 0.000 1.274 98 W CB -0.189 29.413 29.460 0.236 0.000 1.138 98 W HN 0.127 nan 8.180 nan 0.000 0.515 99 R N -1.303 119.433 120.500 0.393 0.000 2.307 99 R HA 0.352 4.692 4.340 -0.001 0.000 0.200 99 R C 0.499 176.912 176.300 0.189 0.000 0.893 99 R CA 0.847 57.098 56.100 0.251 0.000 1.042 99 R CB -0.027 30.361 30.300 0.147 0.000 1.059 99 R HN 0.012 nan 8.270 nan 0.000 0.530 100 A N 0.242 123.195 122.820 0.222 0.000 3.339 100 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 100 A C -0.978 176.804 177.584 0.331 0.000 0.974 100 A CA -0.664 51.525 52.037 0.253 0.000 1.050 100 A CB -0.199 18.888 19.000 0.145 0.000 1.271 100 A HN 0.314 nan 8.150 nan 0.000 0.565 101 W N 3.604 124.969 121.300 0.108 0.000 2.505 101 W HA 0.206 4.865 4.660 -0.001 0.000 0.332 101 W C -2.845 173.662 176.519 -0.020 0.000 1.434 101 W CA -1.097 56.279 57.345 0.052 0.000 1.320 101 W CB 0.579 30.065 29.460 0.043 0.000 1.363 101 W HN 0.318 nan 8.180 nan 0.000 0.565 102 P HA 0.063 nan 4.420 nan 0.000 0.281 102 P C -0.035 177.245 177.300 -0.033 0.000 1.252 102 P CA 0.174 63.150 63.100 -0.205 0.000 0.778 102 P CB 1.319 32.873 31.700 -0.244 0.000 0.895 103 T N 0.741 115.286 114.554 -0.016 0.000 2.927 103 T HA 0.397 4.746 4.350 -0.001 0.000 0.281 103 T C -1.738 172.957 174.700 -0.008 0.000 0.998 103 T CA -1.935 60.211 62.100 0.076 0.000 1.019 103 T CB 0.308 69.208 68.868 0.054 0.000 1.061 103 T HN 0.105 nan 8.240 nan 0.000 0.518 104 P HA -0.013 nan 4.420 nan 0.000 0.220 104 P C 0.889 178.180 177.300 -0.015 0.000 1.148 104 P CA 0.767 63.865 63.100 -0.004 0.000 0.803 104 P CB -0.006 31.701 31.700 0.012 0.000 0.782 105 D N -1.903 118.490 120.400 -0.012 0.000 2.319 105 D HA 0.099 4.738 4.640 -0.001 0.000 0.230 105 D C 1.273 177.561 176.300 -0.020 0.000 1.094 105 D CA 0.508 54.501 54.000 -0.012 0.000 0.856 105 D CB -0.571 40.227 40.800 -0.004 0.000 0.915 105 D HN 0.221 nan 8.370 nan 0.000 0.517 106 G N 0.589 109.360 108.800 -0.048 0.000 2.176 106 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.232 106 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.232 106 G C 0.340 175.190 174.900 -0.084 0.000 0.986 106 G CA -0.233 44.835 45.100 -0.055 0.000 0.643 106 G HN 0.423 nan 8.290 nan 0.000 0.522 107 R N -0.499 119.938 120.500 -0.104 0.000 2.553 107 R HA 0.690 5.029 4.340 -0.001 0.000 0.263 107 R C -0.513 175.632 176.300 -0.258 0.000 1.066 107 R CA -0.535 55.529 56.100 -0.060 0.000 1.135 107 R CB 0.490 30.791 30.300 0.002 0.000 1.148 107 R HN 0.436 nan 8.270 nan 0.000 0.558 108 H N 0.351 119.464 119.070 0.071 0.000 2.727 108 H HA 0.306 4.861 4.556 -0.001 0.000 0.330 108 H C -0.705 174.685 175.328 0.103 0.000 0.986 108 H CA -0.531 55.575 56.048 0.096 0.000 1.251 108 H CB 1.052 30.849 29.762 0.059 0.000 1.493 108 H HN 0.166 nan 8.280 nan 0.000 0.515 109 I N 2.376 123.075 120.570 0.215 0.000 2.325 109 I HA 0.052 4.221 4.170 -0.001 0.000 0.291 109 I C 0.400 176.618 176.117 0.168 0.000 1.019 109 I CA -0.549 60.838 61.300 0.145 0.000 1.302 109 I CB 0.898 38.928 38.000 0.050 0.000 1.401 109 I HN 0.657 nan 8.210 nan 0.000 0.485 110 D N 6.386 126.864 120.400 0.131 0.000 2.422 110 D HA 0.129 4.768 4.640 -0.001 0.000 0.227 110 D C 1.002 177.381 176.300 0.131 0.000 1.190 110 D CA -0.032 54.058 54.000 0.151 0.000 0.905 110 D CB 0.752 41.631 40.800 0.132 0.000 1.034 110 D HN 0.456 nan 8.370 nan 0.000 0.507 111 Q N 2.686 122.567 119.800 0.135 0.000 2.230 111 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 111 Q C 1.629 177.668 176.000 0.064 0.000 0.963 111 Q CA 0.574 56.409 55.803 0.053 0.000 0.866 111 Q CB 0.542 29.283 28.738 0.004 0.000 0.931 111 Q HN 0.585 nan 8.270 nan 0.000 0.452 112 I N 0.468 121.138 120.570 0.166 0.000 2.202 112 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 112 I C 2.107 178.303 176.117 0.132 0.000 1.091 112 I CA 1.454 62.854 61.300 0.166 0.000 1.368 112 I CB -1.301 36.904 38.000 0.342 0.000 1.058 112 I HN 0.162 nan 8.210 nan 0.000 0.410 113 T N 0.685 115.377 114.554 0.230 0.000 2.788 113 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 113 T C 1.918 176.661 174.700 0.072 0.000 1.044 113 T CA 1.902 64.107 62.100 0.175 0.000 1.139 113 T CB -0.285 68.724 68.868 0.236 0.000 0.867 113 T HN 0.338 nan 8.240 nan 0.000 0.454 114 T N 1.827 116.415 114.554 0.057 0.000 2.652 114 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 114 T C 2.138 176.832 174.700 -0.010 0.000 1.039 114 T CA 1.098 63.206 62.100 0.013 0.000 1.153 114 T CB -0.626 68.238 68.868 -0.008 0.000 0.863 114 T HN 0.133 nan 8.240 nan 0.000 0.428 115 V N 1.298 121.201 119.914 -0.019 0.000 2.332 115 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 115 V C 2.479 178.518 176.094 -0.091 0.000 1.055 115 V CA 1.483 63.755 62.300 -0.047 0.000 1.038 115 V CB -0.594 31.199 31.823 -0.050 0.000 0.651 115 V HN 0.438 nan 8.190 nan 0.000 0.450 116 L N -0.246 120.923 121.223 -0.089 0.000 2.093 116 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 116 L C 2.239 179.074 176.870 -0.057 0.000 1.085 116 L CA 1.886 56.667 54.840 -0.098 0.000 0.755 116 L CB -0.707 41.298 42.059 -0.090 0.000 0.904 116 L HN 0.462 nan 8.230 nan 0.000 0.435 117 N N -0.755 117.929 118.700 -0.028 0.000 2.120 117 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 117 N C 1.831 177.325 175.510 -0.025 0.000 1.024 117 N CA 0.988 54.028 53.050 -0.017 0.000 0.852 117 N CB -0.022 38.463 38.487 -0.002 0.000 1.003 117 N HN 0.423 nan 8.380 nan 0.000 0.424 118 Q N 0.679 120.461 119.800 -0.030 0.000 2.079 118 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 118 Q C 2.107 178.086 176.000 -0.035 0.000 0.974 118 Q CA 0.906 56.693 55.803 -0.028 0.000 0.840 118 Q CB -0.051 28.676 28.738 -0.019 0.000 0.898 118 Q HN 0.407 nan 8.270 nan 0.000 0.430 119 L N 0.715 121.905 121.223 -0.055 0.000 2.191 119 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 119 L C 2.504 179.343 176.870 -0.051 0.000 1.103 119 L CA 1.077 55.879 54.840 -0.064 0.000 0.769 119 L CB -0.302 41.690 42.059 -0.111 0.000 0.908 119 L HN 0.180 nan 8.230 nan 0.000 0.438 120 K N -0.108 120.265 120.400 -0.045 0.000 2.098 120 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 120 K C 1.478 178.062 176.600 -0.027 0.000 1.051 120 K CA 0.991 57.258 56.287 -0.034 0.000 0.957 120 K CB 0.250 32.733 32.500 -0.028 0.000 0.738 120 K HN 0.298 nan 8.250 nan 0.000 0.447 121 N N 0.236 118.921 118.700 -0.025 0.000 2.294 121 N HA -0.038 4.701 4.740 -0.001 0.000 0.186 121 N C -0.491 175.006 175.510 -0.023 0.000 1.107 121 N CA 0.526 53.564 53.050 -0.021 0.000 0.884 121 N CB 0.796 39.273 38.487 -0.016 0.000 1.030 121 N HN 0.158 nan 8.380 nan 0.000 0.482 122 D N 0.159 120.543 120.400 -0.026 0.000 3.118 122 D HA 0.146 4.786 4.640 -0.001 0.000 0.286 122 D C -1.943 174.337 176.300 -0.032 0.000 1.255 122 D CA -1.274 52.710 54.000 -0.027 0.000 0.748 122 D CB 0.852 41.638 40.800 -0.022 0.000 1.332 122 D HN -0.088 nan 8.370 nan 0.000 0.575 123 P HA -0.100 nan 4.420 nan 0.000 0.221 123 P C 0.408 177.661 177.300 -0.079 0.000 1.145 123 P CA 0.864 63.931 63.100 -0.054 0.000 0.795 123 P CB 0.471 32.135 31.700 -0.060 0.000 0.775 124 D N -0.441 119.914 120.400 -0.074 0.000 2.340 124 D HA 0.009 4.648 4.640 -0.001 0.000 0.220 124 D C 0.775 177.045 176.300 -0.050 0.000 1.039 124 D CA 0.295 54.241 54.000 -0.091 0.000 0.866 124 D CB -0.095 40.661 40.800 -0.073 0.000 0.913 124 D HN 0.132 nan 8.370 nan 0.000 0.523 125 S N 0.362 116.045 115.700 -0.028 0.000 2.558 125 S HA 0.009 4.479 4.470 -0.001 0.000 0.288 125 S C 1.062 175.674 174.600 0.021 0.000 1.318 125 S CA -0.118 58.079 58.200 -0.005 0.000 1.056 125 S CB 0.651 63.849 63.200 -0.003 0.000 0.853 125 S HN 0.087 nan 8.310 nan 0.000 0.505 126 R N 2.004 122.519 120.500 0.025 0.000 2.426 126 R HA 0.194 4.534 4.340 -0.001 0.000 0.263 126 R C 0.637 176.955 176.300 0.031 0.000 0.961 126 R CA 0.029 56.158 56.100 0.048 0.000 1.086 126 R CB 0.096 30.418 30.300 0.038 0.000 1.186 126 R HN 0.650 nan 8.270 nan 0.000 0.537 127 R N -0.023 120.488 120.500 0.018 0.000 2.688 127 R HA 0.267 4.606 4.340 -0.001 0.000 0.396 127 R C -0.668 175.633 176.300 0.002 0.000 1.081 127 R CA -0.322 55.774 56.100 -0.007 0.000 1.093 127 R CB 0.042 30.320 30.300 -0.036 0.000 1.338 127 R HN 0.039 nan 8.270 nan 0.000 0.613 128 I N 2.432 123.035 120.570 0.054 0.000 2.243 128 I HA 0.287 4.456 4.170 -0.001 0.000 0.297 128 I C -0.274 175.908 176.117 0.110 0.000 1.161 128 I CA -0.131 61.227 61.300 0.098 0.000 1.298 128 I CB 0.164 38.270 38.000 0.176 0.000 1.475 128 I HN 0.258 nan 8.210 nan 0.000 0.561 129 I N 5.237 125.804 120.570 -0.005 0.000 2.730 129 I HA 0.491 4.660 4.170 -0.001 0.000 0.298 129 I C -0.673 175.302 176.117 -0.237 0.000 1.089 129 I CA -0.940 60.296 61.300 -0.108 0.000 1.041 129 I CB 2.910 40.839 38.000 -0.119 0.000 1.235 129 I HN -0.003 nan 8.210 nan 0.000 0.423 130 V N 3.411 123.031 119.914 -0.489 0.000 2.531 130 V HA 0.455 4.574 4.120 -0.001 0.000 0.301 130 V C -0.476 175.388 176.094 -0.383 0.000 1.034 130 V CA -0.451 61.482 62.300 -0.612 0.000 0.865 130 V CB 1.827 32.884 31.823 -1.277 0.000 0.995 130 V HN 0.740 nan 8.190 nan 0.000 0.424 131 S N 3.111 118.775 115.700 -0.060 0.000 2.500 131 S HA 0.754 5.223 4.470 -0.001 0.000 0.301 131 S C 0.582 175.501 174.600 0.532 0.000 1.092 131 S CA 0.256 58.611 58.200 0.259 0.000 1.030 131 S CB 1.933 65.238 63.200 0.174 0.000 1.031 131 S HN 0.995 nan 8.310 nan 0.000 0.483 132 A N 4.222 127.423 122.820 0.635 0.000 2.390 132 A HA 0.259 4.578 4.320 -0.001 0.000 0.232 132 A C 0.525 178.346 177.584 0.396 0.000 1.233 132 A CA -0.457 51.918 52.037 0.562 0.000 0.907 132 A CB -0.011 19.341 19.000 0.586 0.000 0.967 132 A HN 0.865 nan 8.150 nan 0.000 0.512 133 W N 2.216 123.719 121.300 0.339 0.000 1.836 133 W HA 0.203 4.862 4.660 -0.001 0.000 0.449 133 W C -0.340 176.276 176.519 0.162 0.000 0.787 133 W CA -0.384 57.087 57.345 0.210 0.000 1.729 133 W CB -0.459 29.140 29.460 0.230 0.000 1.802 133 W HN 0.405 nan 8.180 nan 0.000 0.257 134 N N 2.500 120.986 118.700 -0.356 0.000 2.521 134 N HA 0.073 4.812 4.740 -0.001 0.000 0.236 134 N C 1.078 176.255 175.510 -0.555 0.000 1.067 134 N CA -0.308 52.340 53.050 -0.671 0.000 0.939 134 N CB 0.930 38.697 38.487 -1.201 0.000 1.201 134 N HN 0.021 nan 8.380 nan 0.000 0.511 135 V N 3.076 122.784 119.914 -0.344 0.000 2.317 135 V HA -0.239 3.881 4.120 -0.001 0.000 0.251 135 V C 2.252 178.199 176.094 -0.245 0.000 1.065 135 V CA 2.258 64.396 62.300 -0.271 0.000 1.049 135 V CB -0.752 31.058 31.823 -0.022 0.000 0.651 135 V HN 0.827 nan 8.190 nan 0.000 0.450 136 G N -1.278 107.384 108.800 -0.231 0.000 2.679 136 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.212 136 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.212 136 G C 1.206 175.965 174.900 -0.235 0.000 1.137 136 G CA 0.353 45.336 45.100 -0.195 0.000 0.787 136 G HN 0.594 nan 8.290 nan 0.000 0.534 137 E N -0.524 119.483 120.200 -0.322 0.000 2.601 137 E HA 0.203 4.553 4.350 -0.001 0.000 0.219 137 E C 1.988 178.411 176.600 -0.294 0.000 0.964 137 E CA -0.318 55.904 56.400 -0.297 0.000 1.050 137 E CB 0.377 29.865 29.700 -0.353 0.000 1.068 137 E HN 0.334 nan 8.360 nan 0.000 0.496 138 L N 1.399 122.417 121.223 -0.342 0.000 2.042 138 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 138 L C 1.804 178.549 176.870 -0.208 0.000 1.076 138 L CA 1.287 55.919 54.840 -0.347 0.000 0.749 138 L CB -0.330 41.484 42.059 -0.409 0.000 0.893 138 L HN 0.056 nan 8.230 nan 0.000 0.432 139 D N -0.121 120.187 120.400 -0.153 0.000 2.263 139 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 139 D C 1.926 178.181 176.300 -0.075 0.000 0.971 139 D CA 0.913 54.859 54.000 -0.090 0.000 0.867 139 D CB 0.011 40.771 40.800 -0.067 0.000 0.929 139 D HN 0.265 nan 8.370 nan 0.000 0.492 140 K N -0.087 120.252 120.400 -0.101 0.000 2.379 140 K HA 0.166 4.486 4.320 -0.001 0.000 0.194 140 K C 0.973 177.528 176.600 -0.074 0.000 1.031 140 K CA -0.033 56.208 56.287 -0.077 0.000 1.037 140 K CB 0.422 32.867 32.500 -0.091 0.000 0.824 140 K HN 0.235 nan 8.250 nan 0.000 0.516 141 M N 0.040 119.575 119.600 -0.108 0.000 2.235 141 M HA 0.136 4.615 4.480 -0.001 0.000 0.351 141 M C 1.363 177.644 176.300 -0.031 0.000 1.178 141 M CA -0.202 55.035 55.300 -0.105 0.000 1.143 141 M CB 1.338 33.823 32.600 -0.192 0.000 1.530 141 M HN -0.039 nan 8.290 nan 0.000 0.461 142 A N 4.161 127.000 122.820 0.031 0.000 2.019 142 A HA 0.088 4.408 4.320 -0.001 0.000 0.219 142 A C 0.649 178.261 177.584 0.046 0.000 1.164 142 A CA 1.122 53.246 52.037 0.146 0.000 0.644 142 A CB -0.408 18.772 19.000 0.299 0.000 0.805 142 A HN 0.793 nan 8.150 nan 0.000 0.449 143 L N -5.915 115.248 121.223 -0.100 0.000 2.556 143 L HA 0.797 5.137 4.340 -0.001 0.000 0.257 143 L C -0.422 176.339 176.870 -0.183 0.000 0.955 143 L CA -0.952 53.755 54.840 -0.222 0.000 0.850 143 L CB 1.454 43.159 42.059 -0.589 0.000 1.398 143 L HN 0.023 nan 8.230 nan 0.000 0.412 144 A N 2.030 124.778 122.820 -0.120 0.000 2.440 144 A HA 0.678 4.997 4.320 -0.001 0.000 0.251 144 A C -2.329 175.246 177.584 -0.016 0.000 1.089 144 A CA -1.167 50.804 52.037 -0.109 0.000 0.779 144 A CB -0.575 18.449 19.000 0.041 0.000 1.022 144 A HN 0.621 nan 8.150 nan 0.000 0.492 145 P HA 0.032 nan 4.420 nan 0.000 0.262 145 P C 0.518 178.034 177.300 0.360 0.000 1.182 145 P CA -0.159 62.933 63.100 -0.013 0.000 0.761 145 P CB 0.570 32.310 31.700 0.067 0.000 0.795 146 C N 3.646 123.180 119.300 0.390 0.000 2.568 146 C HA 0.017 4.477 4.460 -0.001 0.000 0.284 146 C C 1.010 176.248 174.990 0.414 0.000 1.338 146 C CA 0.276 59.531 59.018 0.395 0.000 1.724 146 C CB -1.061 26.936 27.740 0.428 0.000 2.131 146 C HN 0.584 nan 8.230 nan 0.000 0.513 147 H N 0.228 119.586 119.070 0.480 0.000 3.008 147 H HA 0.516 5.072 4.556 -0.000 0.000 0.268 147 H C 0.730 176.379 175.328 0.535 0.000 1.323 147 H CA 0.269 56.521 56.048 0.340 0.000 1.401 147 H CB 0.128 30.082 29.762 0.320 0.000 1.556 147 H HN 0.411 nan 8.280 nan 0.000 0.502 148 A N 4.041 127.123 122.820 0.437 0.000 2.021 148 A HA 0.216 4.535 4.320 -0.001 0.000 0.216 148 A C 0.299 178.287 177.584 0.673 0.000 1.163 148 A CA 0.582 52.956 52.037 0.560 0.000 0.676 148 A CB -0.172 19.122 19.000 0.491 0.000 0.818 148 A HN 0.690 nan 8.150 nan 0.000 0.453 149 F N -3.630 116.580 119.950 0.433 0.000 2.799 149 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 149 F C -1.415 174.596 175.800 0.352 0.000 1.155 149 F CA -2.477 55.717 58.000 0.322 0.000 0.916 149 F CB 0.434 39.512 39.000 0.130 0.000 1.294 149 F HN 0.144 nan 8.300 nan 0.000 0.447 150 F N -0.040 120.039 119.950 0.216 0.000 2.645 150 F HA 0.769 5.296 4.527 -0.000 0.000 0.310 150 F C -1.460 174.312 175.800 -0.047 0.000 1.102 150 F CA -1.030 56.952 58.000 -0.031 0.000 0.952 150 F CB 1.926 40.838 39.000 -0.146 0.000 1.326 150 F HN 0.931 nan 8.300 nan 0.000 0.456 151 Q N 1.655 121.442 119.800 -0.022 0.000 2.372 151 Q HA 0.620 4.960 4.340 -0.001 0.000 0.273 151 Q C -2.202 173.682 176.000 -0.193 0.000 1.078 151 Q CA -0.628 55.130 55.803 -0.075 0.000 0.806 151 Q CB 2.319 31.085 28.738 0.046 0.000 1.332 151 Q HN 0.690 nan 8.270 nan 0.000 0.435 152 F N 1.981 122.033 119.950 0.170 0.000 2.440 152 F HA 0.575 5.101 4.527 -0.002 0.000 0.328 152 F C -0.641 175.293 175.800 0.223 0.000 1.070 152 F CA -0.467 57.647 58.000 0.191 0.000 1.011 152 F CB 1.331 40.417 39.000 0.143 0.000 1.226 152 F HN 0.529 nan 8.300 nan 0.000 0.491 153 Y N 0.587 121.043 120.300 0.259 0.000 2.519 153 Y HA 0.676 5.225 4.550 -0.001 0.000 0.336 153 Y C -2.021 173.955 175.900 0.125 0.000 1.089 153 Y CA -1.079 57.106 58.100 0.142 0.000 1.025 153 Y CB 1.546 40.059 38.460 0.088 0.000 1.318 153 Y HN 0.345 nan 8.280 nan 0.000 0.452 154 V N 4.710 124.418 119.914 -0.342 0.000 2.588 154 V HA 0.973 5.092 4.120 -0.001 0.000 0.304 154 V C -0.781 175.053 176.094 -0.433 0.000 1.042 154 V CA -0.186 61.973 62.300 -0.236 0.000 0.877 154 V CB 1.251 32.999 31.823 -0.126 0.000 0.996 154 V HN 0.999 nan 8.190 nan 0.000 0.425 155 A N 2.694 125.410 122.820 -0.174 0.000 2.540 155 A HA 0.677 4.996 4.320 -0.001 0.000 0.297 155 A C -0.337 177.248 177.584 0.001 0.000 1.056 155 A CA -0.439 51.538 52.037 -0.100 0.000 0.700 155 A CB 1.157 20.164 19.000 0.012 0.000 1.280 155 A HN 0.855 nan 8.150 nan 0.000 0.398 156 D N 1.239 121.636 120.400 -0.005 0.000 2.751 156 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 156 D C 1.120 177.428 176.300 0.012 0.000 1.149 156 D CA 2.623 56.630 54.000 0.012 0.000 0.682 156 D CB -1.224 39.595 40.800 0.031 0.000 1.068 156 D HN 2.255 nan 8.370 nan 0.000 0.429 157 G N -0.297 108.502 108.800 -0.001 0.000 2.155 157 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.257 157 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.257 157 G C 0.190 175.100 174.900 0.016 0.000 0.983 157 G CA 0.946 46.047 45.100 0.003 0.000 0.676 157 G HN 0.484 nan 8.290 nan 0.000 0.528 158 K N -0.656 119.761 120.400 0.029 0.000 2.270 158 K HA 0.667 4.986 4.320 -0.001 0.000 0.255 158 K C -0.660 175.988 176.600 0.080 0.000 0.936 158 K CA -1.089 55.230 56.287 0.054 0.000 0.809 158 K CB 2.308 34.851 32.500 0.072 0.000 1.131 158 K HN 0.099 nan 8.250 nan 0.000 0.427 159 L N 1.721 122.997 121.223 0.088 0.000 2.264 159 L HA 0.354 4.693 4.340 -0.001 0.000 0.289 159 L C -0.797 176.202 176.870 0.215 0.000 1.044 159 L CA 0.424 55.351 54.840 0.145 0.000 0.807 159 L CB 1.370 43.491 42.059 0.104 0.000 1.192 159 L HN 0.512 nan 8.230 nan 0.000 0.425 160 S N 3.405 119.290 115.700 0.307 0.000 2.648 160 S HA 0.749 5.219 4.470 -0.001 0.000 0.305 160 S C -1.348 173.450 174.600 0.330 0.000 1.094 160 S CA -0.588 57.786 58.200 0.289 0.000 0.983 160 S CB 1.674 65.024 63.200 0.250 0.000 1.101 160 S HN 0.846 nan 8.310 nan 0.000 0.514 161 C N 1.888 121.328 119.300 0.233 0.000 2.891 161 C HA 0.662 5.121 4.460 -0.001 0.000 0.342 161 C C -1.404 173.614 174.990 0.048 0.000 1.126 161 C CA -0.352 58.715 59.018 0.082 0.000 1.322 161 C CB 1.019 28.807 27.740 0.080 0.000 1.763 161 C HN 0.973 nan 8.230 nan 0.000 0.491 162 Q N 3.744 123.499 119.800 -0.075 0.000 2.333 162 Q HA 0.729 5.068 4.340 -0.001 0.000 0.267 162 Q C -1.639 174.266 176.000 -0.158 0.000 1.012 162 Q CA -0.633 55.068 55.803 -0.170 0.000 0.824 162 Q CB 1.814 30.456 28.738 -0.160 0.000 1.290 162 Q HN 0.809 nan 8.270 nan 0.000 0.449 163 L N 4.140 125.183 121.223 -0.300 0.000 2.329 163 L HA 0.491 4.831 4.340 -0.001 0.000 0.279 163 L C -1.940 174.595 176.870 -0.558 0.000 1.014 163 L CA -0.504 54.117 54.840 -0.364 0.000 0.814 163 L CB 1.463 43.260 42.059 -0.436 0.000 1.257 163 L HN 0.715 nan 8.230 nan 0.000 0.424 164 Y N 3.632 123.469 120.300 -0.772 0.000 2.342 164 Y HA 0.538 5.087 4.550 -0.000 0.000 0.338 164 Y C -0.572 174.953 175.900 -0.626 0.000 0.965 164 Y CA -0.298 57.275 58.100 -0.878 0.000 1.159 164 Y CB 1.174 38.794 38.460 -1.400 0.000 1.157 164 Y HN 0.744 nan 8.280 nan 0.000 0.486 165 Q N 5.711 124.948 119.800 -0.939 0.000 2.372 165 Q HA 0.268 4.607 4.340 -0.001 0.000 0.259 165 Q C 0.838 176.561 176.000 -0.463 0.000 0.993 165 Q CA -0.540 54.993 55.803 -0.448 0.000 0.854 165 Q CB 0.797 29.342 28.738 -0.322 0.000 1.231 165 Q HN 0.876 nan 8.270 nan 0.000 0.462 166 R N 1.416 121.870 120.500 -0.076 0.000 2.148 166 R HA 0.081 4.421 4.340 -0.001 0.000 0.227 166 R C 0.117 176.480 176.300 0.104 0.000 1.103 166 R CA 0.853 56.992 56.100 0.065 0.000 0.983 166 R CB 0.241 30.622 30.300 0.136 0.000 0.874 166 R HN 0.352 nan 8.270 nan 0.000 0.451 167 S N -0.745 115.043 115.700 0.147 0.000 2.546 167 S HA 0.475 4.945 4.470 -0.001 0.000 0.272 167 S C -1.769 172.963 174.600 0.221 0.000 1.140 167 S CA -0.746 57.597 58.200 0.238 0.000 0.920 167 S CB 1.966 65.348 63.200 0.304 0.000 1.083 167 S HN 0.371 nan 8.310 nan 0.000 0.476 168 C N 4.522 123.881 119.300 0.098 0.000 2.607 168 C HA 0.564 5.024 4.460 -0.001 0.000 0.350 168 C C -1.203 173.542 174.990 -0.408 0.000 1.101 168 C CA -0.646 58.387 59.018 0.026 0.000 1.282 168 C CB 0.921 28.831 27.740 0.282 0.000 1.825 168 C HN 0.957 nan 8.230 nan 0.000 0.460 169 D N 4.428 124.769 120.400 -0.098 0.000 2.374 169 D HA 0.153 4.793 4.640 -0.001 0.000 0.240 169 D C 1.172 177.524 176.300 0.087 0.000 1.229 169 D CA 0.141 54.166 54.000 0.041 0.000 0.895 169 D CB 1.453 42.501 40.800 0.413 0.000 1.046 169 D HN 0.493 nan 8.370 nan 0.000 0.498 170 V N 4.712 124.635 119.914 0.015 0.000 2.392 170 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 170 V C 1.983 178.195 176.094 0.197 0.000 1.059 170 V CA 1.401 63.728 62.300 0.047 0.000 1.051 170 V CB -0.710 31.071 31.823 -0.070 0.000 0.658 170 V HN 0.544 nan 8.190 nan 0.000 0.455 171 F N -0.415 119.626 119.950 0.151 0.000 2.118 171 F HA -0.018 4.508 4.527 -0.002 0.000 0.293 171 F C 2.007 177.890 175.800 0.139 0.000 1.102 171 F CA 1.618 59.719 58.000 0.169 0.000 1.247 171 F CB 0.023 39.103 39.000 0.134 0.000 1.017 171 F HN -0.033 nan 8.300 nan 0.000 0.475 172 L N -1.087 120.347 121.223 0.352 0.000 2.084 172 L HA 0.076 4.416 4.340 -0.001 0.000 0.202 172 L C 2.615 179.556 176.870 0.119 0.000 1.074 172 L CA 1.225 56.191 54.840 0.211 0.000 0.757 172 L CB -1.219 41.001 42.059 0.269 0.000 0.918 172 L HN 0.259 nan 8.230 nan 0.000 0.444 173 G N -0.469 108.418 108.800 0.145 0.000 2.426 173 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 173 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 173 G C 1.496 176.465 174.900 0.114 0.000 1.156 173 G CA 0.067 45.233 45.100 0.110 0.000 0.802 173 G HN 0.097 nan 8.290 nan 0.000 0.534 174 L N 1.855 123.123 121.223 0.075 0.000 1.990 174 L HA -0.005 4.334 4.340 -0.001 0.000 0.213 174 L C 0.009 176.805 176.870 -0.124 0.000 1.072 174 L CA 2.088 56.914 54.840 -0.023 0.000 0.755 174 L CB -1.122 40.911 42.059 -0.044 0.000 0.889 174 L HN 0.091 nan 8.230 nan 0.000 0.432 175 P HA -0.210 nan 4.420 nan 0.000 0.216 175 P C 1.698 178.904 177.300 -0.157 0.000 1.150 175 P CA 1.426 64.319 63.100 -0.344 0.000 0.837 175 P CB -0.225 31.227 31.700 -0.414 0.000 0.786 176 F N 0.734 120.587 119.950 -0.162 0.000 2.102 176 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 176 F C 1.826 177.580 175.800 -0.077 0.000 1.105 176 F CA 1.715 59.658 58.000 -0.095 0.000 1.239 176 F CB -1.130 37.852 39.000 -0.030 0.000 0.991 176 F HN -0.123 nan 8.300 nan 0.000 0.474 177 N N 0.306 119.206 118.700 0.334 0.000 2.120 177 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 177 N C 1.996 177.586 175.510 0.134 0.000 1.024 177 N CA 1.590 54.806 53.050 0.278 0.000 0.852 177 N CB -0.202 38.467 38.487 0.303 0.000 1.003 177 N HN 0.294 nan 8.380 nan 0.000 0.424 178 I N 1.201 121.753 120.570 -0.030 0.000 2.179 178 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 178 I C 2.538 178.395 176.117 -0.432 0.000 1.088 178 I CA 0.875 62.057 61.300 -0.195 0.000 1.357 178 I CB -0.391 37.365 38.000 -0.407 0.000 1.051 178 I HN 0.158 nan 8.210 nan 0.000 0.409 179 A N -0.182 122.403 122.820 -0.391 0.000 1.902 179 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 179 A C 2.491 179.911 177.584 -0.274 0.000 1.181 179 A CA 2.253 54.056 52.037 -0.390 0.000 0.623 179 A CB -0.853 17.983 19.000 -0.274 0.000 0.818 179 A HN 0.414 nan 8.150 nan 0.000 0.443 180 S N -1.615 113.925 115.700 -0.267 0.000 2.353 180 S HA -0.206 4.263 4.470 -0.001 0.000 0.222 180 S C 1.919 176.302 174.600 -0.362 0.000 1.035 180 S CA 1.806 59.847 58.200 -0.265 0.000 1.025 180 S CB -0.547 62.573 63.200 -0.133 0.000 0.902 180 S HN 0.612 nan 8.310 nan 0.000 0.440 181 Y N 1.476 121.539 120.300 -0.396 0.000 2.314 181 Y HA 0.118 4.667 4.550 -0.002 0.000 0.293 181 Y C 2.660 178.195 175.900 -0.608 0.000 1.129 181 Y CA 0.776 58.543 58.100 -0.554 0.000 1.201 181 Y CB -0.605 37.375 38.460 -0.800 0.000 0.999 181 Y HN 0.388 nan 8.280 nan 0.000 0.541 182 A N 0.037 122.503 122.820 -0.590 0.000 1.902 182 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 182 A C 2.200 179.831 177.584 0.079 0.000 1.181 182 A CA 1.471 53.279 52.037 -0.381 0.000 0.623 182 A CB -1.006 17.548 19.000 -0.744 0.000 0.818 182 A HN 0.477 nan 8.150 nan 0.000 0.443 183 L N -1.200 120.071 121.223 0.080 0.000 2.046 183 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 183 L C 2.560 179.419 176.870 -0.019 0.000 1.077 183 L CA 1.210 56.081 54.840 0.053 0.000 0.747 183 L CB -0.514 41.411 42.059 -0.224 0.000 0.896 183 L HN 0.462 nan 8.230 nan 0.000 0.432 184 L N -0.484 120.678 121.223 -0.102 0.000 2.046 184 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 184 L C 2.380 179.278 176.870 0.046 0.000 1.077 184 L CA 1.631 56.432 54.840 -0.064 0.000 0.747 184 L CB -0.410 41.571 42.059 -0.129 0.000 0.896 184 L HN -0.068 nan 8.230 nan 0.000 0.432 185 V N -0.479 119.491 119.914 0.094 0.000 2.287 185 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 185 V C 2.581 178.711 176.094 0.061 0.000 1.053 185 V CA 2.020 64.409 62.300 0.147 0.000 1.027 185 V CB -1.001 30.899 31.823 0.127 0.000 0.646 185 V HN 0.565 nan 8.190 nan 0.000 0.447 186 H N -0.717 118.397 119.070 0.073 0.000 2.352 186 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 186 H C 2.389 177.741 175.328 0.040 0.000 1.097 186 H CA 2.151 58.246 56.048 0.078 0.000 1.311 186 H CB -0.110 29.717 29.762 0.109 0.000 1.377 186 H HN 0.387 nan 8.280 nan 0.000 0.504 187 M N -0.357 119.296 119.600 0.087 0.000 2.099 187 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 187 M C 2.568 178.845 176.300 -0.039 0.000 1.067 187 M CA 1.495 56.739 55.300 -0.094 0.000 1.124 187 M CB -0.149 32.216 32.600 -0.393 0.000 1.353 187 M HN 0.163 nan 8.290 nan 0.000 0.410 188 M N -0.374 119.193 119.600 -0.056 0.000 2.175 188 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 188 M C 2.453 178.716 176.300 -0.062 0.000 1.063 188 M CA 1.490 56.729 55.300 -0.103 0.000 1.119 188 M CB -0.589 31.873 32.600 -0.229 0.000 1.377 188 M HN 0.367 nan 8.290 nan 0.000 0.415 189 A N -0.106 122.702 122.820 -0.019 0.000 1.933 189 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 189 A C 2.038 179.636 177.584 0.023 0.000 1.175 189 A CA 1.682 53.717 52.037 -0.004 0.000 0.628 189 A CB -0.752 18.243 19.000 -0.009 0.000 0.814 189 A HN 0.569 nan 8.150 nan 0.000 0.444 190 Q N -1.092 118.746 119.800 0.065 0.000 2.079 190 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 190 Q C 2.068 178.108 176.000 0.066 0.000 0.974 190 Q CA 1.397 57.253 55.803 0.088 0.000 0.840 190 Q CB -0.111 28.723 28.738 0.160 0.000 0.898 190 Q HN 0.595 nan 8.270 nan 0.000 0.430 191 Q N -0.738 119.104 119.800 0.070 0.000 2.224 191 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 191 Q C 1.642 177.639 176.000 -0.005 0.000 0.970 191 Q CA 0.880 56.705 55.803 0.036 0.000 0.865 191 Q CB 0.021 28.776 28.738 0.028 0.000 0.922 191 Q HN 0.440 nan 8.270 nan 0.000 0.445 192 C N 0.807 120.097 119.300 -0.017 0.000 2.855 192 C HA 0.113 4.572 4.460 -0.001 0.000 0.279 192 C C -0.099 174.882 174.990 -0.015 0.000 1.270 192 C CA -0.654 58.347 59.018 -0.029 0.000 1.702 192 C CB -0.632 27.076 27.740 -0.053 0.000 1.949 192 C HN 0.431 nan 8.230 nan 0.000 0.618 193 D N 0.860 121.259 120.400 -0.002 0.000 2.723 193 D HA -0.146 4.493 4.640 -0.001 0.000 0.236 193 D C -0.393 175.908 176.300 0.002 0.000 1.138 193 D CA 0.953 54.954 54.000 0.003 0.000 0.676 193 D CB -1.204 39.595 40.800 -0.002 0.000 1.069 193 D HN 0.466 nan 8.370 nan 0.000 0.430 194 L N -0.351 120.875 121.223 0.004 0.000 2.323 194 L HA 0.429 4.769 4.340 -0.001 0.000 0.265 194 L C 0.945 177.824 176.870 0.014 0.000 1.012 194 L CA -1.096 53.748 54.840 0.006 0.000 0.820 194 L CB 1.615 43.674 42.059 -0.000 0.000 1.334 194 L HN -0.223 nan 8.230 nan 0.000 0.427 195 E N 0.914 121.124 120.200 0.018 0.000 2.314 195 E HA 0.290 4.640 4.350 -0.001 0.000 0.262 195 E C -0.677 175.928 176.600 0.008 0.000 1.093 195 E CA -0.476 55.936 56.400 0.021 0.000 0.908 195 E CB 1.981 31.698 29.700 0.029 0.000 1.091 195 E HN 0.338 nan 8.360 nan 0.000 0.425 196 V N -0.880 119.022 119.914 -0.020 0.000 2.583 196 V HA 0.642 4.761 4.120 -0.001 0.000 0.287 196 V C 0.655 176.758 176.094 0.016 0.000 1.051 196 V CA 0.000 62.264 62.300 -0.061 0.000 1.010 196 V CB 0.961 32.626 31.823 -0.263 0.000 0.988 196 V HN 0.680 nan 8.190 nan 0.000 0.478 197 G N 3.184 112.020 108.800 0.061 0.000 3.434 197 G HA2 0.374 4.334 3.960 -0.001 0.000 0.192 197 G HA3 0.374 4.334 3.960 -0.001 0.000 0.192 197 G C -0.569 174.398 174.900 0.112 0.000 1.704 197 G CA -0.345 44.814 45.100 0.098 0.000 0.936 197 G HN 0.727 nan 8.290 nan 0.000 0.623 198 D N -0.400 120.079 120.400 0.132 0.000 2.198 198 D HA 0.446 5.085 4.640 -0.001 0.000 0.247 198 D C -1.423 175.010 176.300 0.221 0.000 1.010 198 D CA -0.265 53.822 54.000 0.144 0.000 0.880 198 D CB 2.409 43.247 40.800 0.064 0.000 1.209 198 D HN 0.059 nan 8.370 nan 0.000 0.451 199 F N 1.866 121.891 119.950 0.126 0.000 2.411 199 F HA 0.382 4.908 4.527 -0.002 0.000 0.352 199 F C -1.104 174.806 175.800 0.183 0.000 1.123 199 F CA -0.866 57.217 58.000 0.139 0.000 1.044 199 F CB 0.930 40.014 39.000 0.141 0.000 1.135 199 F HN -0.026 nan 8.300 nan 0.000 0.461 200 V N 7.061 126.663 119.914 -0.521 0.000 2.370 200 V HA 0.148 4.267 4.120 -0.001 0.000 0.283 200 V C -1.022 174.603 176.094 -0.781 0.000 1.023 200 V CA -0.722 61.277 62.300 -0.501 0.000 0.857 200 V CB 1.109 32.750 31.823 -0.303 0.000 0.985 200 V HN 0.841 nan 8.190 nan 0.000 0.443 201 W N 4.664 125.525 121.300 -0.732 0.000 2.349 201 W HA 0.619 5.280 4.660 0.002 0.000 0.309 201 W C -0.109 176.197 176.519 -0.355 0.000 1.083 201 W CA -0.080 56.936 57.345 -0.547 0.000 1.224 201 W CB 1.496 30.830 29.460 -0.211 0.000 1.256 201 W HN 0.523 nan 8.180 nan 0.000 0.461 202 T N 5.096 119.045 114.554 -1.007 0.000 2.812 202 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 202 T C -0.047 173.684 174.700 -1.615 0.000 0.990 202 T CA -0.474 61.048 62.100 -0.964 0.000 0.960 202 T CB 1.289 69.793 68.868 -0.605 0.000 0.948 202 T HN 0.575 nan 8.240 nan 0.000 0.438 203 G N 1.026 109.002 108.800 -1.373 0.000 2.432 203 G HA2 0.641 4.600 3.960 -0.001 0.000 0.331 203 G HA3 0.641 4.600 3.960 -0.001 0.000 0.331 203 G C 0.434 174.882 174.900 -0.753 0.000 1.170 203 G CA -0.551 43.834 45.100 -1.190 0.000 0.943 203 G HN 0.801 nan 8.290 nan 0.000 0.483 204 G N -0.484 107.967 108.800 -0.582 0.000 2.992 204 G HA2 0.197 4.156 3.960 -0.001 0.000 0.195 204 G HA3 0.197 4.156 3.960 -0.001 0.000 0.195 204 G C -0.155 174.794 174.900 0.083 0.000 2.032 204 G CA -0.012 44.914 45.100 -0.290 0.000 0.831 204 G HN 0.556 nan 8.290 nan 0.000 0.647 205 D N 1.562 122.162 120.400 0.334 0.000 2.359 205 D HA 0.254 4.893 4.640 -0.001 0.000 0.250 205 D C -0.459 176.016 176.300 0.292 0.000 1.264 205 D CA 0.219 54.450 54.000 0.385 0.000 0.911 205 D CB 0.044 41.047 40.800 0.339 0.000 1.056 205 D HN -0.024 nan 8.370 nan 0.000 0.499 206 T N 4.578 119.254 114.554 0.204 0.000 2.743 206 T HA 0.429 4.779 4.350 -0.001 0.000 0.292 206 T C -0.292 174.425 174.700 0.029 0.000 0.972 206 T CA -0.589 61.551 62.100 0.066 0.000 0.967 206 T CB 0.679 69.625 68.868 0.130 0.000 0.926 206 T HN 0.503 nan 8.240 nan 0.000 0.459 207 H N 0.813 119.895 119.070 0.020 0.000 2.977 207 H HA 0.804 5.359 4.556 -0.001 0.000 0.350 207 H C -1.514 173.763 175.328 -0.086 0.000 1.238 207 H CA -1.408 54.597 56.048 -0.073 0.000 1.124 207 H CB 0.995 30.656 29.762 -0.168 0.000 1.866 207 H HN 0.380 nan 8.280 nan 0.000 0.550 208 L N 1.725 122.964 121.223 0.026 0.000 2.385 208 L HA 0.374 4.714 4.340 -0.001 0.000 0.273 208 L C -1.043 175.787 176.870 -0.067 0.000 0.990 208 L CA -0.936 53.929 54.840 0.041 0.000 0.821 208 L CB 1.500 43.578 42.059 0.032 0.000 1.279 208 L HN 0.602 nan 8.230 nan 0.000 0.412 209 Y N 0.698 121.019 120.300 0.036 0.000 2.346 209 Y HA -0.049 4.499 4.550 -0.002 0.000 0.330 209 Y C 1.754 177.559 175.900 -0.160 0.000 1.178 209 Y CA 0.448 58.466 58.100 -0.137 0.000 1.331 209 Y CB 1.453 39.677 38.460 -0.394 0.000 1.253 209 Y HN 0.745 nan 8.280 nan 0.000 0.529 210 S N 0.531 116.249 115.700 0.029 0.000 2.419 210 S HA -0.242 4.227 4.470 -0.001 0.000 0.235 210 S C 1.167 175.763 174.600 -0.006 0.000 1.019 210 S CA 1.495 59.699 58.200 0.007 0.000 0.982 210 S CB -0.398 62.809 63.200 0.013 0.000 0.789 210 S HN 0.853 nan 8.310 nan 0.000 0.490 211 N N 0.635 119.303 118.700 -0.053 0.000 2.314 211 N HA -0.017 4.722 4.740 -0.001 0.000 0.200 211 N C 0.089 175.645 175.510 0.076 0.000 1.135 211 N CA 0.149 53.184 53.050 -0.026 0.000 0.835 211 N CB -0.504 37.957 38.487 -0.042 0.000 0.989 211 N HN 0.465 nan 8.380 nan 0.000 0.478 212 H N -0.313 118.717 119.070 -0.068 0.000 2.674 212 H HA 0.322 4.878 4.556 -0.000 0.000 0.274 212 H C 1.439 176.621 175.328 -0.243 0.000 1.121 212 H CA -0.463 55.441 56.048 -0.241 0.000 1.132 212 H CB 0.582 30.166 29.762 -0.297 0.000 1.606 212 H HN 0.046 nan 8.280 nan 0.000 0.558 213 M N 0.249 119.845 119.600 -0.008 0.000 2.108 213 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 213 M C 1.143 177.446 176.300 0.004 0.000 1.066 213 M CA 1.376 56.654 55.300 -0.037 0.000 1.107 213 M CB -0.474 32.157 32.600 0.051 0.000 1.356 213 M HN 0.139 nan 8.290 nan 0.000 0.406 214 D N -0.039 120.397 120.400 0.061 0.000 2.144 214 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 214 D C 2.131 178.450 176.300 0.031 0.000 0.978 214 D CA 0.999 55.062 54.000 0.104 0.000 0.833 214 D CB -0.201 40.632 40.800 0.054 0.000 0.961 214 D HN 0.319 nan 8.370 nan 0.000 0.470 215 Q N -0.328 119.408 119.800 -0.107 0.000 2.124 215 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 215 Q C 2.136 178.132 176.000 -0.006 0.000 0.977 215 Q CA 1.396 57.095 55.803 -0.172 0.000 0.850 215 Q CB -0.424 27.905 28.738 -0.681 0.000 0.901 215 Q HN 0.206 nan 8.270 nan 0.000 0.429 216 T N -0.606 113.891 114.554 -0.096 0.000 2.737 216 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 216 T C 1.278 175.965 174.700 -0.021 0.000 1.038 216 T CA 1.534 63.649 62.100 0.025 0.000 1.144 216 T CB -0.355 68.437 68.868 -0.126 0.000 0.866 216 T HN 0.437 nan 8.240 nan 0.000 0.434 217 H N 0.304 119.398 119.070 0.039 0.000 2.387 217 H HA 0.013 4.568 4.556 -0.002 0.000 0.299 217 H C 2.122 177.465 175.328 0.025 0.000 1.090 217 H CA 1.044 57.105 56.048 0.022 0.000 1.332 217 H CB -0.162 29.605 29.762 0.007 0.000 1.386 217 H HN 0.096 nan 8.280 nan 0.000 0.516 218 L N 0.781 122.091 121.223 0.146 0.000 2.027 218 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 218 L C 2.323 179.231 176.870 0.064 0.000 1.074 218 L CA 1.753 56.647 54.840 0.090 0.000 0.745 218 L CB -0.649 41.459 42.059 0.081 0.000 0.898 218 L HN 0.251 nan 8.230 nan 0.000 0.433 219 Q N -0.790 119.075 119.800 0.109 0.000 2.124 219 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 219 Q C 2.186 178.203 176.000 0.027 0.000 0.977 219 Q CA 1.673 57.522 55.803 0.077 0.000 0.850 219 Q CB -0.178 28.659 28.738 0.166 0.000 0.901 219 Q HN 0.623 nan 8.270 nan 0.000 0.429 220 L N 0.475 121.723 121.223 0.041 0.000 2.362 220 L HA -0.087 4.252 4.340 -0.001 0.000 0.219 220 L C 2.262 179.138 176.870 0.011 0.000 1.134 220 L CA 1.005 55.856 54.840 0.019 0.000 0.807 220 L CB -0.192 41.882 42.059 0.024 0.000 0.927 220 L HN 0.285 nan 8.230 nan 0.000 0.447 221 S N -1.077 114.626 115.700 0.006 0.000 2.593 221 S HA 0.076 4.546 4.470 -0.001 0.000 0.217 221 S C 0.890 175.455 174.600 -0.058 0.000 0.966 221 S CA -0.377 57.817 58.200 -0.009 0.000 0.914 221 S CB 0.011 63.212 63.200 0.003 0.000 0.776 221 S HN 0.291 nan 8.310 nan 0.000 0.523 222 R N 1.480 121.909 120.500 -0.118 0.000 2.428 222 R HA 0.443 4.782 4.340 -0.001 0.000 0.294 222 R C -0.632 175.597 176.300 -0.118 0.000 1.000 222 R CA -0.601 55.339 56.100 -0.266 0.000 0.960 222 R CB 0.659 30.584 30.300 -0.625 0.000 1.076 222 R HN 0.250 nan 8.270 nan 0.000 0.475 223 E N 4.195 124.386 120.200 -0.016 0.000 2.229 223 E HA 0.181 4.531 4.350 -0.001 0.000 0.283 223 E C -2.086 174.630 176.600 0.193 0.000 1.030 223 E CA -2.038 54.419 56.400 0.095 0.000 0.836 223 E CB 1.066 30.828 29.700 0.104 0.000 1.068 223 E HN 0.348 nan 8.360 nan 0.000 0.401 224 P HA 0.094 nan 4.420 nan 0.000 0.269 224 P C -0.325 177.044 177.300 0.116 0.000 1.209 224 P CA 0.070 63.254 63.100 0.140 0.000 0.776 224 P CB 1.094 32.860 31.700 0.109 0.000 0.876 225 R N 2.058 122.612 120.500 0.090 0.000 2.828 225 R HA 0.509 4.849 4.340 -0.001 0.000 0.264 225 R C -1.944 174.387 176.300 0.051 0.000 1.022 225 R CA -2.155 53.969 56.100 0.040 0.000 1.021 225 R CB 0.354 30.632 30.300 -0.036 0.000 1.163 225 R HN 0.433 nan 8.270 nan 0.000 0.494 226 P HA -0.081 nan 4.420 nan 0.000 0.263 226 P C -0.506 176.842 177.300 0.079 0.000 1.175 226 P CA 0.507 63.640 63.100 0.055 0.000 0.761 226 P CB 0.516 32.240 31.700 0.041 0.000 0.794 227 L N 4.997 126.275 121.223 0.093 0.000 2.439 227 L HA 0.244 4.584 4.340 -0.001 0.000 0.269 227 L C -1.124 175.822 176.870 0.125 0.000 1.179 227 L CA -1.792 53.118 54.840 0.117 0.000 0.828 227 L CB 0.031 42.152 42.059 0.104 0.000 1.106 227 L HN 0.355 nan 8.230 nan 0.000 0.467 228 P HA 0.107 nan 4.420 nan 0.000 0.286 228 P C -1.373 175.983 177.300 0.093 0.000 1.293 228 P CA -0.547 62.627 63.100 0.124 0.000 0.770 228 P CB 0.865 32.640 31.700 0.125 0.000 1.206 229 K N 0.355 120.774 120.400 0.032 0.000 2.376 229 K HA 0.400 4.719 4.320 -0.001 0.000 0.257 229 K C -1.038 175.494 176.600 -0.114 0.000 0.939 229 K CA -0.937 55.353 56.287 0.006 0.000 0.809 229 K CB 1.033 33.541 32.500 0.012 0.000 1.121 229 K HN 0.272 nan 8.250 nan 0.000 0.425 230 L N 5.750 126.851 121.223 -0.202 0.000 2.305 230 L HA 0.396 4.736 4.340 -0.001 0.000 0.281 230 L C -1.079 175.639 176.870 -0.253 0.000 1.085 230 L CA -0.118 54.469 54.840 -0.422 0.000 0.813 230 L CB 0.682 42.259 42.059 -0.804 0.000 1.157 230 L HN 0.541 nan 8.230 nan 0.000 0.436 231 I N 6.907 127.355 120.570 -0.204 0.000 2.436 231 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 231 I C -0.301 175.741 176.117 -0.125 0.000 1.010 231 I CA -0.379 60.846 61.300 -0.125 0.000 1.098 231 I CB 1.648 39.589 38.000 -0.099 0.000 1.266 231 I HN 0.552 nan 8.210 nan 0.000 0.434 232 I N 6.338 126.847 120.570 -0.101 0.000 2.330 232 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 232 I C 1.115 177.147 176.117 -0.142 0.000 1.025 232 I CA -0.493 60.712 61.300 -0.157 0.000 1.197 232 I CB 1.003 38.963 38.000 -0.066 0.000 1.358 232 I HN 0.483 nan 8.210 nan 0.000 0.467 233 K N 5.035 125.327 120.400 -0.180 0.000 2.555 233 K HA 0.071 4.390 4.320 -0.001 0.000 0.193 233 K C 0.580 177.100 176.600 -0.133 0.000 1.032 233 K CA 0.453 56.658 56.287 -0.135 0.000 1.004 233 K CB 0.145 32.568 32.500 -0.128 0.000 0.804 233 K HN 0.487 nan 8.250 nan 0.000 0.496 234 R N 0.618 121.019 120.500 -0.166 0.000 2.663 234 R HA 0.157 4.496 4.340 -0.001 0.000 0.267 234 R C -1.863 174.321 176.300 -0.193 0.000 1.038 234 R CA -0.717 55.283 56.100 -0.166 0.000 0.886 234 R CB 1.355 31.542 30.300 -0.188 0.000 1.249 234 R HN -0.172 nan 8.270 nan 0.000 0.463 235 K N 4.226 124.525 120.400 -0.168 0.000 2.414 235 K HA 0.395 4.715 4.320 -0.001 0.000 0.251 235 K C -2.357 174.099 176.600 -0.240 0.000 1.037 235 K CA -1.763 54.419 56.287 -0.174 0.000 0.980 235 K CB 1.246 33.694 32.500 -0.087 0.000 1.280 235 K HN 0.319 nan 8.250 nan 0.000 0.451 236 P HA 0.022 nan 4.420 nan 0.000 0.271 236 P C -0.131 177.038 177.300 -0.219 0.000 1.233 236 P CA -0.170 62.691 63.100 -0.399 0.000 0.789 236 P CB 0.666 31.912 31.700 -0.756 0.000 0.951 237 E N -0.392 119.729 120.200 -0.132 0.000 2.418 237 E HA -0.009 4.340 4.350 -0.001 0.000 0.197 237 E C 0.468 177.048 176.600 -0.033 0.000 1.026 237 E CA 0.593 56.956 56.400 -0.062 0.000 0.862 237 E CB 0.073 29.755 29.700 -0.030 0.000 0.799 237 E HN 0.514 nan 8.360 nan 0.000 0.518 238 S N -1.090 114.585 115.700 -0.041 0.000 2.611 238 S HA 0.159 4.629 4.470 -0.001 0.000 0.268 238 S C 0.200 174.809 174.600 0.013 0.000 1.156 238 S CA -0.852 57.343 58.200 -0.008 0.000 0.817 238 S CB 0.741 63.979 63.200 0.062 0.000 1.122 238 S HN -0.017 nan 8.310 nan 0.000 0.466 239 I N 0.377 120.880 120.570 -0.111 0.000 2.756 239 I HA 0.201 4.370 4.170 -0.001 0.000 0.262 239 I C 0.582 176.644 176.117 -0.092 0.000 1.225 239 I CA 1.126 62.364 61.300 -0.104 0.000 1.472 239 I CB -0.550 37.183 38.000 -0.446 0.000 1.094 239 I HN 0.630 nan 8.210 nan 0.000 0.454 240 F N -0.356 119.726 119.950 0.219 0.000 2.727 240 F HA 0.204 4.731 4.527 -0.001 0.000 0.302 240 F C 1.341 177.234 175.800 0.155 0.000 1.097 240 F CA -0.096 58.011 58.000 0.178 0.000 1.330 240 F CB -0.321 38.749 39.000 0.116 0.000 1.084 240 F HN 0.065 nan 8.300 nan 0.000 0.578 241 D N -1.190 119.360 120.400 0.249 0.000 2.424 241 D HA 0.029 4.668 4.640 -0.001 0.000 0.220 241 D C -0.087 176.230 176.300 0.029 0.000 1.150 241 D CA 0.096 54.163 54.000 0.112 0.000 0.831 241 D CB -0.029 40.781 40.800 0.015 0.000 0.981 241 D HN 0.126 nan 8.370 nan 0.000 0.500 242 Y N 1.182 121.536 120.300 0.090 0.000 2.326 242 Y HA 0.254 4.803 4.550 -0.001 0.000 0.333 242 Y C 1.231 177.203 175.900 0.118 0.000 1.240 242 Y CA 0.148 58.290 58.100 0.070 0.000 1.365 242 Y CB 0.827 39.380 38.460 0.156 0.000 1.289 242 Y HN -0.382 nan 8.280 nan 0.000 0.548 243 R N 1.423 122.047 120.500 0.207 0.000 2.807 243 R HA 0.222 4.562 4.340 -0.001 0.000 0.276 243 R C 0.325 176.793 176.300 0.279 0.000 0.979 243 R CA -0.845 55.394 56.100 0.232 0.000 0.928 243 R CB 1.080 31.459 30.300 0.132 0.000 1.191 243 R HN 0.691 nan 8.270 nan 0.000 0.471 244 F N 2.911 122.980 119.950 0.199 0.000 2.087 244 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 244 F C 2.274 178.153 175.800 0.132 0.000 1.100 244 F CA 2.266 60.349 58.000 0.138 0.000 1.226 244 F CB 0.225 39.215 39.000 -0.015 0.000 0.983 244 F HN 0.629 nan 8.300 nan 0.000 0.479 245 E N -0.487 119.809 120.200 0.160 0.000 2.472 245 E HA -0.196 4.154 4.350 -0.001 0.000 0.200 245 E C 1.107 177.624 176.600 -0.138 0.000 1.046 245 E CA 1.206 57.617 56.400 0.019 0.000 0.871 245 E CB -0.809 28.946 29.700 0.092 0.000 0.806 245 E HN 0.466 nan 8.360 nan 0.000 0.533 246 D N 0.268 120.516 120.400 -0.254 0.000 2.312 246 D HA 0.008 4.647 4.640 -0.001 0.000 0.211 246 D C -0.163 175.752 176.300 -0.642 0.000 0.964 246 D CA 0.522 54.237 54.000 -0.476 0.000 0.877 246 D CB -0.130 40.286 40.800 -0.640 0.000 0.924 246 D HN 0.172 nan 8.370 nan 0.000 0.515 247 F N 0.590 120.395 119.950 -0.242 0.000 2.422 247 F HA 0.408 4.933 4.527 -0.002 0.000 0.333 247 F C 0.600 176.203 175.800 -0.328 0.000 1.095 247 F CA -0.846 56.967 58.000 -0.312 0.000 1.038 247 F CB 1.582 40.332 39.000 -0.417 0.000 1.156 247 F HN -0.359 nan 8.300 nan 0.000 0.483 248 E N 2.795 122.924 120.200 -0.119 0.000 2.304 248 E HA 0.422 4.771 4.350 -0.001 0.000 0.277 248 E C -1.828 174.657 176.600 -0.191 0.000 0.898 248 E CA -0.639 55.673 56.400 -0.147 0.000 0.764 248 E CB 1.706 31.339 29.700 -0.112 0.000 1.216 248 E HN 0.410 nan 8.360 nan 0.000 0.419 249 I N 3.509 123.964 120.570 -0.191 0.000 2.336 249 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 249 I C 0.028 176.091 176.117 -0.090 0.000 0.991 249 I CA -0.261 60.914 61.300 -0.208 0.000 1.227 249 I CB 1.292 39.135 38.000 -0.261 0.000 1.366 249 I HN 0.665 nan 8.210 nan 0.000 0.466 250 E N 4.340 124.499 120.200 -0.068 0.000 2.183 250 E HA 0.504 4.853 4.350 -0.001 0.000 0.271 250 E C 0.558 177.176 176.600 0.029 0.000 0.919 250 E CA -0.436 55.955 56.400 -0.015 0.000 0.781 250 E CB 1.371 31.056 29.700 -0.025 0.000 1.140 250 E HN 0.829 nan 8.360 nan 0.000 0.402 251 G N 3.595 112.423 108.800 0.046 0.000 2.221 251 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.265 251 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.265 251 G C -0.742 174.227 174.900 0.116 0.000 1.041 251 G CA 0.557 45.692 45.100 0.059 0.000 0.807 251 G HN 0.507 nan 8.290 nan 0.000 0.502 252 Y N 0.983 121.268 120.300 -0.025 0.000 2.425 252 Y HA 0.535 5.089 4.550 0.006 0.000 0.347 252 Y C -0.038 175.843 175.900 -0.031 0.000 0.976 252 Y CA -1.650 56.435 58.100 -0.025 0.000 1.190 252 Y CB 1.422 39.865 38.460 -0.029 0.000 1.136 252 Y HN 0.163 nan 8.280 nan 0.000 0.517 253 D N 8.960 129.162 120.400 -0.331 0.000 2.513 253 D HA 0.314 4.954 4.640 -0.001 0.000 0.295 253 D C -2.970 173.047 176.300 -0.472 0.000 1.202 253 D CA -1.788 51.993 54.000 -0.364 0.000 0.849 253 D CB 0.830 41.518 40.800 -0.186 0.000 1.116 253 D HN 0.273 nan 8.370 nan 0.000 0.502 254 P HA 0.197 nan 4.420 nan 0.000 0.278 254 P C -0.111 176.996 177.300 -0.321 0.000 1.266 254 P CA -0.431 62.377 63.100 -0.488 0.000 0.807 254 P CB 1.206 32.553 31.700 -0.590 0.000 1.094 255 H N -0.081 118.910 119.070 -0.132 0.000 2.597 255 H HA 0.191 4.747 4.556 -0.000 0.000 0.370 255 H C -1.655 173.630 175.328 -0.072 0.000 1.281 255 H CA -0.968 55.035 56.048 -0.074 0.000 1.422 255 H CB -0.228 29.514 29.762 -0.034 0.000 1.524 255 H HN 0.376 nan 8.280 nan 0.000 0.607 256 P HA -0.014 nan 4.420 nan 0.000 0.269 256 P C 0.325 177.649 177.300 0.040 0.000 1.215 256 P CA -0.233 62.892 63.100 0.043 0.000 0.780 256 P CB 0.397 32.126 31.700 0.049 0.000 0.898 257 G N 1.609 110.420 108.800 0.018 0.000 2.554 257 G HA2 0.373 4.332 3.960 -0.001 0.000 0.238 257 G HA3 0.373 4.332 3.960 -0.001 0.000 0.238 257 G C -0.308 174.624 174.900 0.053 0.000 1.259 257 G CA -0.533 44.574 45.100 0.011 0.000 0.843 257 G HN 0.451 nan 8.290 nan 0.000 0.582 258 I N 0.663 121.281 120.570 0.080 0.000 2.447 258 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 258 I C 0.157 176.375 176.117 0.170 0.000 1.023 258 I CA -0.736 60.653 61.300 0.148 0.000 1.083 258 I CB 2.118 40.284 38.000 0.276 0.000 1.245 258 I HN 0.400 nan 8.210 nan 0.000 0.434 259 K N 5.116 125.579 120.400 0.104 0.000 2.249 259 K HA 0.676 4.996 4.320 -0.001 0.000 0.280 259 K C -0.566 176.046 176.600 0.019 0.000 1.033 259 K CA -0.253 56.079 56.287 0.074 0.000 0.946 259 K CB 1.049 33.577 32.500 0.046 0.000 1.005 259 K HN 0.751 nan 8.250 nan 0.000 0.469 260 A N 6.397 129.211 122.820 -0.010 0.000 2.466 260 A HA 0.395 4.715 4.320 -0.001 0.000 0.291 260 A C -2.535 175.017 177.584 -0.053 0.000 1.234 260 A CA -1.425 50.469 52.037 -0.238 0.000 0.752 260 A CB 0.612 19.254 19.000 -0.597 0.000 1.153 260 A HN 0.651 nan 8.150 nan 0.000 0.458 261 P HA 0.491 nan 4.420 nan 0.000 0.276 261 P C -0.241 177.150 177.300 0.151 0.000 1.252 261 P CA -0.123 63.027 63.100 0.083 0.000 0.802 261 P CB 1.513 33.242 31.700 0.048 0.000 1.035 262 V N -2.644 117.299 119.914 0.048 0.000 2.914 262 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 262 V C -0.199 175.858 176.094 -0.061 0.000 1.084 262 V CA -1.305 60.976 62.300 -0.032 0.000 0.963 262 V CB 1.204 32.994 31.823 -0.054 0.000 1.025 262 V HN 0.781 nan 8.190 nan 0.000 0.432 263 A N 3.779 126.536 122.820 -0.104 0.000 2.287 263 A HA 0.906 5.226 4.320 -0.001 0.000 0.273 263 A C 0.032 177.573 177.584 -0.072 0.000 1.091 263 A CA -0.321 51.671 52.037 -0.075 0.000 0.817 263 A CB 0.432 19.389 19.000 -0.072 0.000 1.069 263 A HN 1.598 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.537 120.570 -0.055 0.000 2.984 264 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 264 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494