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 5cox_1_B DATA FIRST_RESID 33 DATA SEQUENCE ANPccSNPcQ NRGEcMSTGF DQYKcDcTRT GFYGENcTTP EFLTRIKLLL DATA SEQUENCE KPTPNTVHYI LTHFKGVWNI VNIPFLRSLI MKYVLTSRSY LIDSPPTYNV DATA SEQUENCE HYGYKSWEAF SNLSYYTRAL PPVADDcPTP MGVKGNKELP DSKEVLEKVL DATA SEQUENCE LRREFIPDPQ GSNMMFAFFA QHFTHQFFKT DHKRGPGFTR GLGHGVDLNH DATA SEQUENCE IYGETLDRQH KLRLFKDGKL KYQVIGGEVY PPTVKDTQVE MIYPPHIPEN DATA SEQUENCE LQFAVGQEVF GLVPGLMMYA TIWLREHQRV CDILKQEHPE WGDEQLFQTS DATA SEQUENCE KLILIGETIK IVIEDYVQHL SGYHFKLKFD PELLFNQQFQ YQNRIASEFN DATA SEQUENCE TLYHWHPLLP DTFNIEDQEY SFKQFLYNNS ILLEHGLTQF VESFTRQIAG DATA SEQUENCE RVAGGRNVPI AVQAVAKASI DQSREMKYQS LNEYRKRFSL KPYTSFEELT DATA SEQUENCE GEKEMAAELK ALYSDIDVME LYPALLVEKP RPDAIFGETM VELGAPFSLK DATA SEQUENCE GLMGNPICSP QYWKPSTFGG EVGFKIINTA SIQSLIcNNV KGcPFTSFNV DATA SEQUENCE Q 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.636 177.584 0.086 0.000 1.274 33 A CA 0.000 52.078 52.037 0.068 0.000 0.836 33 A CB 0.000 19.049 19.000 0.081 0.000 0.831 34 N N 2.726 121.474 118.700 0.080 0.000 2.365 34 N HA 0.107 4.845 4.740 -0.002 0.000 0.265 34 N C -0.890 174.661 175.510 0.069 0.000 1.288 34 N CA -0.467 52.634 53.050 0.084 0.000 0.869 34 N CB 0.861 39.387 38.487 0.064 0.000 1.071 34 N HN 0.232 nan 8.380 nan 0.000 0.480 35 P HA -0.161 nan 4.420 nan 0.000 0.218 35 P C 0.773 178.059 177.300 -0.023 0.000 1.146 35 P CA 1.045 64.214 63.100 0.114 0.000 0.813 35 P CB -0.034 31.816 31.700 0.249 0.000 0.778 36 c N -1.167 117.423 118.600 -0.016 0.000 2.456 36 c HA -0.035 4.534 4.570 -0.002 0.000 0.279 36 c C 3.019 177.028 174.090 -0.135 0.000 1.427 36 c CA 0.084 56.338 56.329 -0.125 0.000 1.778 36 c CB -2.200 40.296 42.510 -0.024 0.000 1.842 36 c HN 0.355 nan 8.230 nan 0.000 0.531 37 c N 1.268 119.825 118.600 -0.071 0.000 2.369 37 c HA -0.195 4.374 4.570 -0.002 0.000 0.273 37 c C 2.906 176.944 174.090 -0.086 0.000 1.172 37 c CA 2.303 58.597 56.329 -0.058 0.000 1.791 37 c CB -1.418 41.078 42.510 -0.024 0.000 2.086 37 c HN 0.790 nan 8.230 nan 0.000 0.459 38 S N 0.348 115.976 115.700 -0.119 0.000 2.720 38 S HA -0.013 4.456 4.470 -0.002 0.000 0.222 38 S C 0.458 174.961 174.600 -0.162 0.000 0.958 38 S CA 0.529 58.654 58.200 -0.124 0.000 0.943 38 S CB -1.195 61.933 63.200 -0.119 0.000 0.779 38 S HN 0.763 nan 8.310 nan 0.000 0.526 39 N N 1.162 119.754 118.700 -0.180 0.000 2.708 39 N HA -0.122 4.617 4.740 -0.002 0.000 0.251 39 N C -2.102 173.285 175.510 -0.204 0.000 1.017 39 N CA 0.668 53.610 53.050 -0.180 0.000 0.742 39 N CB -1.157 37.245 38.487 -0.141 0.000 0.943 39 N HN 0.490 nan 8.380 nan 0.000 0.539 40 P HA -0.103 nan 4.420 nan 0.000 0.216 40 P C 0.337 177.561 177.300 -0.127 0.000 1.150 40 P CA 0.983 63.902 63.100 -0.302 0.000 0.843 40 P CB 0.118 31.334 31.700 -0.807 0.000 0.787 41 c N 1.373 119.913 118.600 -0.100 0.000 2.663 41 c HA 0.209 4.778 4.570 -0.002 0.000 0.379 41 c C 0.986 175.042 174.090 -0.057 0.000 1.255 41 c CA -0.485 55.838 56.329 -0.011 0.000 1.503 41 c CB -2.460 40.072 42.510 0.038 0.000 2.187 41 c HN 0.242 nan 8.230 nan 0.000 0.580 42 Q N 1.775 121.536 119.800 -0.065 0.000 2.414 42 Q HA 0.214 4.552 4.340 -0.002 0.000 0.206 42 Q C 0.976 176.881 176.000 -0.159 0.000 1.058 42 Q CA 0.408 56.138 55.803 -0.122 0.000 1.025 42 Q CB 0.306 28.961 28.738 -0.138 0.000 1.196 42 Q HN 0.628 nan 8.270 nan 0.000 0.586 43 N N 0.816 119.366 118.700 -0.250 0.000 2.708 43 N HA -0.274 4.465 4.740 -0.002 0.000 0.249 43 N C -0.704 174.725 175.510 -0.135 0.000 1.097 43 N CA 1.262 54.119 53.050 -0.322 0.000 0.710 43 N CB -0.550 37.532 38.487 -0.676 0.000 1.032 43 N HN 0.697 nan 8.380 nan 0.000 0.551 44 R N -3.014 117.430 120.500 -0.094 0.000 3.963 44 R HA -0.155 4.184 4.340 -0.002 0.000 0.394 44 R C 0.842 177.144 176.300 0.003 0.000 1.131 44 R CA 1.174 57.248 56.100 -0.042 0.000 1.059 44 R CB -1.566 28.727 30.300 -0.012 0.000 1.614 44 R HN 0.461 nan 8.270 nan 0.000 0.546 45 G N 0.104 108.908 108.800 0.006 0.000 2.651 45 G HA2 0.324 4.283 3.960 -0.002 0.000 0.260 45 G HA3 0.324 4.283 3.960 -0.002 0.000 0.260 45 G C -0.548 174.381 174.900 0.048 0.000 1.216 45 G CA -0.429 44.699 45.100 0.047 0.000 0.913 45 G HN 0.278 nan 8.290 nan 0.000 0.535 46 E N -1.086 119.161 120.200 0.078 0.000 2.176 46 E HA 0.287 4.636 4.350 -0.002 0.000 0.267 46 E C -1.025 175.639 176.600 0.107 0.000 0.893 46 E CA -0.598 55.857 56.400 0.092 0.000 0.761 46 E CB 2.059 31.836 29.700 0.128 0.000 1.133 46 E HN 0.370 nan 8.360 nan 0.000 0.409 47 c N 4.774 123.429 118.600 0.092 0.000 2.435 47 c HA 0.621 5.190 4.570 -0.002 0.000 0.375 47 c C -0.195 173.981 174.090 0.144 0.000 1.281 47 c CA -0.409 56.000 56.329 0.133 0.000 1.963 47 c CB -1.086 41.451 42.510 0.045 0.000 2.490 47 c HN 0.820 nan 8.230 nan 0.000 0.557 48 M N 5.419 125.124 119.600 0.175 0.000 2.326 48 M HA 0.553 5.032 4.480 -0.002 0.000 0.292 48 M C -0.089 176.301 176.300 0.150 0.000 1.081 48 M CA -0.178 55.206 55.300 0.141 0.000 0.919 48 M CB 1.789 34.453 32.600 0.106 0.000 1.634 48 M HN 0.573 nan 8.290 nan 0.000 0.451 49 S N 1.422 117.196 115.700 0.124 0.000 2.562 49 S HA 0.457 4.926 4.470 -0.002 0.000 0.281 49 S C 0.484 175.114 174.600 0.049 0.000 1.333 49 S CA 0.077 58.341 58.200 0.106 0.000 1.052 49 S CB 0.187 63.431 63.200 0.072 0.000 0.884 49 S HN 0.970 nan 8.310 nan 0.000 0.506 50 T N -2.313 112.262 114.554 0.034 0.000 3.533 50 T HA 0.623 4.971 4.350 -0.002 0.000 0.275 50 T C 0.535 175.218 174.700 -0.028 0.000 1.000 50 T CA -0.166 61.928 62.100 -0.010 0.000 1.015 50 T CB -0.292 68.569 68.868 -0.012 0.000 1.153 50 T HN 1.841 nan 8.240 nan 0.000 0.504 51 G N 0.805 109.558 108.800 -0.079 0.000 2.511 51 G HA2 0.173 4.132 3.960 -0.002 0.000 0.205 51 G HA3 0.173 4.132 3.960 -0.002 0.000 0.205 51 G C 0.119 175.079 174.900 0.100 0.000 1.098 51 G CA -0.178 44.865 45.100 -0.095 0.000 0.812 51 G HN 0.470 nan 8.290 nan 0.000 0.497 52 F N -0.953 119.029 119.950 0.053 0.000 2.551 52 F HA -0.293 4.233 4.527 -0.002 0.000 0.704 52 F C 1.687 177.524 175.800 0.061 0.000 0.486 52 F CA 2.431 60.462 58.000 0.053 0.000 0.741 52 F CB -1.358 37.667 39.000 0.041 0.000 1.617 52 F HN 0.348 nan 8.300 nan 0.000 0.268 53 D N -0.262 120.308 120.400 0.284 0.000 2.379 53 D HA 0.127 4.766 4.640 -0.002 0.000 0.218 53 D C 0.665 177.067 176.300 0.170 0.000 1.006 53 D CA 0.711 54.822 54.000 0.185 0.000 0.893 53 D CB -0.041 40.841 40.800 0.137 0.000 1.019 53 D HN 0.335 nan 8.370 nan 0.000 0.503 54 Q N 0.018 119.901 119.800 0.139 0.000 2.221 54 Q HA 0.469 4.808 4.340 -0.002 0.000 0.242 54 Q C -0.567 175.505 176.000 0.120 0.000 0.940 54 Q CA -0.637 55.218 55.803 0.087 0.000 0.896 54 Q CB 1.135 29.878 28.738 0.008 0.000 1.226 54 Q HN 0.200 nan 8.270 nan 0.000 0.463 55 Y N -2.313 118.009 120.300 0.036 0.000 2.669 55 Y HA 0.865 5.414 4.550 -0.002 0.000 0.335 55 Y C -1.098 174.819 175.900 0.029 0.000 1.116 55 Y CA -1.302 56.816 58.100 0.030 0.000 1.081 55 Y CB 1.554 40.032 38.460 0.030 0.000 1.297 55 Y HN 0.290 nan 8.280 nan 0.000 0.484 56 K N 0.977 121.402 120.400 0.043 0.000 2.498 56 K HA 0.578 4.897 4.320 -0.002 0.000 0.254 56 K C -2.107 174.585 176.600 0.153 0.000 0.933 56 K CA -0.450 55.822 56.287 -0.025 0.000 0.806 56 K CB 2.116 34.610 32.500 -0.010 0.000 1.301 56 K HN 0.977 nan 8.250 nan 0.000 0.432 57 c N 1.782 120.453 118.600 0.119 0.000 2.303 57 c HA 0.318 4.887 4.570 -0.002 0.000 0.326 57 c C 0.077 174.229 174.090 0.103 0.000 1.285 57 c CA -0.819 55.599 56.329 0.147 0.000 1.675 57 c CB 0.439 43.050 42.510 0.168 0.000 2.289 57 c HN 0.615 nan 8.230 nan 0.000 0.512 58 D N 1.695 122.155 120.400 0.100 0.000 2.517 58 D HA 0.177 4.816 4.640 -0.002 0.000 0.220 58 D C 0.593 176.948 176.300 0.092 0.000 1.158 58 D CA -0.178 53.874 54.000 0.087 0.000 0.992 58 D CB 0.169 41.019 40.800 0.082 0.000 1.058 58 D HN 0.654 nan 8.370 nan 0.000 0.516 59 c N 2.067 120.729 118.600 0.103 0.000 2.511 59 c HA 0.026 4.595 4.570 -0.002 0.000 0.300 59 c C 0.848 175.011 174.090 0.121 0.000 1.393 59 c CA -0.217 56.188 56.329 0.126 0.000 1.637 59 c CB -2.098 40.511 42.510 0.164 0.000 1.637 59 c HN 0.426 nan 8.230 nan 0.000 0.595 60 T N 1.132 115.742 114.554 0.093 0.000 2.871 60 T HA 0.098 4.447 4.350 -0.002 0.000 0.296 60 T C 0.943 175.691 174.700 0.080 0.000 0.998 60 T CA 0.197 62.343 62.100 0.077 0.000 1.162 60 T CB 0.080 68.984 68.868 0.059 0.000 0.947 60 T HN 0.599 nan 8.240 nan 0.000 0.536 61 R N 0.052 120.596 120.500 0.074 0.000 3.863 61 R HA -0.239 4.100 4.340 -0.002 0.000 0.313 61 R C 1.781 178.137 176.300 0.093 0.000 1.202 61 R CA 1.186 57.328 56.100 0.069 0.000 0.852 61 R CB -2.176 28.157 30.300 0.054 0.000 1.292 61 R HN 0.969 nan 8.270 nan 0.000 0.519 62 T N -5.122 109.514 114.554 0.135 0.000 2.894 62 T HA 0.187 4.536 4.350 -0.002 0.000 0.258 62 T C 1.493 176.352 174.700 0.265 0.000 1.043 62 T CA 1.131 63.353 62.100 0.204 0.000 1.141 62 T CB 0.511 69.524 68.868 0.241 0.000 0.873 62 T HN 0.723 nan 8.240 nan 0.000 0.449 63 G N 0.592 109.498 108.800 0.176 0.000 2.148 63 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.203 63 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.203 63 G C -0.200 174.529 174.900 -0.284 0.000 0.993 63 G CA -0.284 44.800 45.100 -0.028 0.000 0.661 63 G HN 0.555 nan 8.290 nan 0.000 0.518 64 F N -0.288 119.722 119.950 0.101 0.000 2.619 64 F HA 0.712 5.237 4.527 -0.002 0.000 0.308 64 F C 0.146 176.045 175.800 0.164 0.000 1.097 64 F CA -1.309 56.738 58.000 0.079 0.000 0.953 64 F CB 1.388 40.385 39.000 -0.005 0.000 1.287 64 F HN 0.243 nan 8.300 nan 0.000 0.446 65 Y N -0.146 120.266 120.300 0.187 0.000 2.805 65 Y HA 0.973 5.522 4.550 -0.002 0.000 0.321 65 Y C 0.261 176.232 175.900 0.117 0.000 1.203 65 Y CA -1.833 56.340 58.100 0.122 0.000 1.165 65 Y CB 0.710 39.213 38.460 0.072 0.000 1.371 65 Y HN 1.066 nan 8.280 nan 0.000 0.564 66 G N 0.054 109.031 108.800 0.296 0.000 2.707 66 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.686 66 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.686 66 G C 0.334 175.296 174.900 0.103 0.000 1.315 66 G CA -0.023 45.163 45.100 0.145 0.000 0.832 66 G HN 1.179 nan 8.290 nan 0.000 0.573 67 E N -0.219 120.025 120.200 0.074 0.000 2.169 67 E HA -0.239 4.110 4.350 -0.002 0.000 0.202 67 E C 1.399 178.064 176.600 0.108 0.000 1.016 67 E CA 1.878 58.314 56.400 0.061 0.000 0.817 67 E CB -0.079 29.646 29.700 0.041 0.000 0.736 67 E HN 0.419 nan 8.360 nan 0.000 0.462 68 N N -1.017 117.740 118.700 0.094 0.000 2.282 68 N HA 0.095 4.834 4.740 -0.002 0.000 0.240 68 N C -0.715 174.819 175.510 0.040 0.000 1.182 68 N CA 0.407 53.512 53.050 0.093 0.000 0.874 68 N CB 0.560 39.088 38.487 0.068 0.000 1.126 68 N HN 0.139 nan 8.380 nan 0.000 0.516 69 c N 0.689 119.328 118.600 0.065 0.000 4.350 69 c HA -0.142 4.427 4.570 -0.002 0.000 0.302 69 c C 2.027 176.116 174.090 -0.001 0.000 1.390 69 c CA 1.069 57.447 56.329 0.082 0.000 2.016 69 c CB -3.010 39.538 42.510 0.064 0.000 1.271 69 c HN 0.565 nan 8.230 nan 0.000 0.760 70 T N -2.826 111.726 114.554 -0.002 0.000 2.925 70 T HA 0.086 4.435 4.350 -0.002 0.000 0.245 70 T C 0.875 175.629 174.700 0.090 0.000 1.025 70 T CA 1.399 63.477 62.100 -0.037 0.000 1.149 70 T CB -0.202 68.643 68.868 -0.037 0.000 0.866 70 T HN 0.824 nan 8.240 nan 0.000 0.437 71 T N 5.186 119.700 114.554 -0.067 0.000 2.779 71 T HA 0.324 4.672 4.350 -0.002 0.000 0.296 71 T C -2.674 171.888 174.700 -0.229 0.000 0.938 71 T CA -1.983 59.982 62.100 -0.225 0.000 1.119 71 T CB 0.554 69.084 68.868 -0.564 0.000 0.891 71 T HN 0.087 nan 8.240 nan 0.000 0.526 72 P HA 0.225 nan 4.420 nan 0.000 0.274 72 P C -0.393 176.751 177.300 -0.261 0.000 1.231 72 P CA -0.380 62.325 63.100 -0.658 0.000 0.790 72 P CB 0.775 32.128 31.700 -0.578 0.000 0.951 73 E N 0.915 120.968 120.200 -0.245 0.000 2.354 73 E HA 0.039 4.387 4.350 -0.002 0.000 0.269 73 E C 0.816 177.414 176.600 -0.005 0.000 1.036 73 E CA -0.300 56.123 56.400 0.039 0.000 0.876 73 E CB 0.147 29.843 29.700 -0.006 0.000 1.009 73 E HN 0.363 nan 8.360 nan 0.000 0.416 74 F N 2.865 122.807 119.950 -0.013 0.000 2.048 74 F HA -0.324 4.202 4.527 -0.002 0.000 0.296 74 F C 1.888 177.659 175.800 -0.048 0.000 1.109 74 F CA 1.930 59.915 58.000 -0.024 0.000 1.214 74 F CB -0.209 38.787 39.000 -0.007 0.000 0.963 74 F HN 0.512 nan 8.300 nan 0.000 0.491 75 L N -0.060 121.287 121.223 0.208 0.000 2.127 75 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 75 L C 2.163 179.003 176.870 -0.051 0.000 1.089 75 L CA 2.440 57.338 54.840 0.097 0.000 0.757 75 L CB -1.287 40.821 42.059 0.082 0.000 0.899 75 L HN 0.222 nan 8.230 nan 0.000 0.434 76 T N -0.329 114.150 114.554 -0.125 0.000 2.720 76 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 76 T C 1.951 176.535 174.700 -0.192 0.000 1.037 76 T CA 1.715 63.686 62.100 -0.216 0.000 1.144 76 T CB -0.206 68.377 68.868 -0.475 0.000 0.864 76 T HN 0.413 nan 8.240 nan 0.000 0.444 77 R N 0.460 120.811 120.500 -0.249 0.000 2.094 77 R HA -0.108 4.231 4.340 -0.002 0.000 0.239 77 R C 2.400 178.593 176.300 -0.177 0.000 1.137 77 R CA 1.498 57.450 56.100 -0.248 0.000 0.943 77 R CB -0.673 29.363 30.300 -0.442 0.000 0.850 77 R HN 0.321 nan 8.270 nan 0.000 0.433 78 I N 1.705 122.168 120.570 -0.178 0.000 2.145 78 I HA -0.332 3.837 4.170 -0.002 0.000 0.244 78 I C 2.071 178.162 176.117 -0.044 0.000 1.075 78 I CA 1.749 62.998 61.300 -0.086 0.000 1.332 78 I CB -1.144 36.844 38.000 -0.020 0.000 1.033 78 I HN 0.236 nan 8.210 nan 0.000 0.410 79 K N 0.433 120.809 120.400 -0.040 0.000 2.025 79 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 79 K C 2.249 178.849 176.600 0.000 0.000 1.049 79 K CA 0.901 57.179 56.287 -0.014 0.000 0.933 79 K CB -0.291 32.196 32.500 -0.021 0.000 0.714 79 K HN 0.264 nan 8.250 nan 0.000 0.438 80 L N 1.290 122.508 121.223 -0.008 0.000 2.043 80 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 80 L C 2.464 179.341 176.870 0.013 0.000 1.075 80 L CA 1.341 56.194 54.840 0.022 0.000 0.752 80 L CB -0.594 41.483 42.059 0.030 0.000 0.891 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 L N -0.881 120.335 121.223 -0.013 0.000 1.994 81 L HA -0.253 4.085 4.340 -0.002 0.000 0.208 81 L C 2.487 179.361 176.870 0.007 0.000 1.071 81 L CA 1.092 55.927 54.840 -0.009 0.000 0.745 81 L CB -0.466 41.577 42.059 -0.026 0.000 0.892 81 L HN 0.246 nan 8.230 nan 0.000 0.431 82 L N 0.187 121.416 121.223 0.009 0.000 2.275 82 L HA -0.110 4.229 4.340 -0.002 0.000 0.215 82 L C 1.200 178.093 176.870 0.038 0.000 1.119 82 L CA 0.889 55.741 54.840 0.020 0.000 0.790 82 L CB -0.777 41.293 42.059 0.018 0.000 0.919 82 L HN 0.058 nan 8.230 nan 0.000 0.443 83 K N 2.660 123.088 120.400 0.047 0.000 2.320 83 K HA -0.015 4.304 4.320 -0.002 0.000 0.273 83 K C -2.100 174.545 176.600 0.075 0.000 1.146 83 K CA -0.637 55.693 56.287 0.072 0.000 1.144 83 K CB -0.212 32.334 32.500 0.077 0.000 0.878 83 K HN 0.047 nan 8.250 nan 0.000 0.458 84 P HA 0.034 nan 4.420 nan 0.000 0.279 84 P C -0.540 176.823 177.300 0.105 0.000 1.239 84 P CA -0.498 62.654 63.100 0.086 0.000 0.789 84 P CB 1.308 33.063 31.700 0.091 0.000 0.933 85 T N 3.962 118.571 114.554 0.092 0.000 2.930 85 T HA 0.092 4.441 4.350 -0.002 0.000 0.306 85 T C -1.028 173.751 174.700 0.132 0.000 1.045 85 T CA -1.472 60.689 62.100 0.101 0.000 1.134 85 T CB 0.010 68.925 68.868 0.079 0.000 0.961 85 T HN 0.331 nan 8.240 nan 0.000 0.545 86 P HA -0.191 nan 4.420 nan 0.000 0.217 86 P C 1.085 178.515 177.300 0.217 0.000 1.151 86 P CA 1.511 64.720 63.100 0.181 0.000 0.849 86 P CB 0.089 31.888 31.700 0.166 0.000 0.787 87 N N -0.791 118.018 118.700 0.181 0.000 2.188 87 N HA -0.075 4.663 4.740 -0.002 0.000 0.184 87 N C 1.781 177.417 175.510 0.211 0.000 1.018 87 N CA 1.519 54.681 53.050 0.186 0.000 0.858 87 N CB -0.813 37.734 38.487 0.099 0.000 0.989 87 N HN 0.210 nan 8.380 nan 0.000 0.426 88 T N 1.887 116.537 114.554 0.159 0.000 2.652 88 T HA -0.081 4.267 4.350 -0.002 0.000 0.267 88 T C 2.367 177.201 174.700 0.223 0.000 1.039 88 T CA 1.184 63.374 62.100 0.150 0.000 1.153 88 T CB -0.469 68.459 68.868 0.101 0.000 0.863 88 T HN -0.008 nan 8.240 nan 0.000 0.428 89 V N 1.622 121.657 119.914 0.201 0.000 2.332 89 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 89 V C 2.436 178.634 176.094 0.173 0.000 1.055 89 V CA 1.904 64.320 62.300 0.193 0.000 1.038 89 V CB -0.907 31.031 31.823 0.191 0.000 0.651 89 V HN 0.577 nan 8.190 nan 0.000 0.450 90 H N -0.691 118.442 119.070 0.105 0.000 2.352 90 H HA -0.240 4.314 4.556 -0.002 0.000 0.299 90 H C 2.253 177.611 175.328 0.050 0.000 1.097 90 H CA 2.567 58.645 56.048 0.050 0.000 1.311 90 H CB -0.338 29.486 29.762 0.104 0.000 1.377 90 H HN 0.547 nan 8.280 nan 0.000 0.504 91 Y N 0.978 121.418 120.300 0.235 0.000 2.070 91 Y HA -0.186 4.363 4.550 -0.002 0.000 0.279 91 Y C 2.795 178.750 175.900 0.092 0.000 1.134 91 Y CA 2.132 60.296 58.100 0.106 0.000 1.113 91 Y CB -0.687 37.720 38.460 -0.089 0.000 0.981 91 Y HN 0.108 nan 8.280 nan 0.000 0.487 92 I N -0.413 120.406 120.570 0.416 0.000 2.315 92 I HA -0.318 3.850 4.170 -0.002 0.000 0.251 92 I C 2.168 178.578 176.117 0.488 0.000 1.125 92 I CA 0.966 62.601 61.300 0.558 0.000 1.392 92 I CB -0.537 37.779 38.000 0.526 0.000 1.065 92 I HN 0.305 nan 8.210 nan 0.000 0.424 93 L N 0.390 121.703 121.223 0.151 0.000 2.044 93 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 93 L C 2.432 179.059 176.870 -0.405 0.000 1.075 93 L CA 2.061 56.776 54.840 -0.208 0.000 0.747 93 L CB -1.105 40.512 42.059 -0.736 0.000 0.903 93 L HN 0.191 nan 8.230 nan 0.000 0.435 94 T N -0.827 113.517 114.554 -0.350 0.000 3.118 94 T HA 0.006 4.355 4.350 -0.002 0.000 0.260 94 T C 0.799 175.091 174.700 -0.680 0.000 1.139 94 T CA 0.394 62.190 62.100 -0.506 0.000 1.085 94 T CB -0.293 68.428 68.868 -0.245 0.000 0.934 94 T HN 0.376 nan 8.240 nan 0.000 0.518 95 H N -0.623 118.136 119.070 -0.517 0.000 3.164 95 H HA 0.300 4.855 4.556 -0.002 0.000 0.252 95 H C 0.340 175.616 175.328 -0.086 0.000 1.619 95 H CA -1.210 54.463 56.048 -0.624 0.000 1.642 95 H CB 0.389 29.248 29.762 -1.505 0.000 1.612 95 H HN 0.038 nan 8.280 nan 0.000 0.951 96 F N -0.469 119.724 119.950 0.406 0.000 3.097 96 F HA -0.237 4.289 4.527 -0.002 0.000 0.278 96 F C 1.750 177.721 175.800 0.285 0.000 0.917 96 F CA 0.649 58.808 58.000 0.265 0.000 0.962 96 F CB -2.082 36.978 39.000 0.100 0.000 0.964 96 F HN 0.416 nan 8.300 nan 0.000 0.668 97 K N 1.193 121.785 120.400 0.320 0.000 2.227 97 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 97 K C 2.076 178.714 176.600 0.063 0.000 1.045 97 K CA 2.060 58.304 56.287 -0.072 0.000 0.931 97 K CB -0.826 31.410 32.500 -0.440 0.000 0.721 97 K HN 0.593 nan 8.250 nan 0.000 0.469 98 G N -1.140 107.719 108.800 0.099 0.000 2.441 98 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.212 98 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.212 98 G C 1.478 176.414 174.900 0.060 0.000 1.164 98 G CA 0.483 45.623 45.100 0.067 0.000 0.811 98 G HN 0.174 nan 8.290 nan 0.000 0.535 99 V N -0.060 119.877 119.914 0.039 0.000 2.255 99 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 99 V C 2.404 178.430 176.094 -0.113 0.000 1.051 99 V CA 1.775 64.014 62.300 -0.101 0.000 1.018 99 V CB -0.833 30.853 31.823 -0.230 0.000 0.641 99 V HN 0.553 nan 8.190 nan 0.000 0.445 100 W N 0.397 121.783 121.300 0.143 0.000 2.325 100 W HA -0.238 4.421 4.660 -0.002 0.000 0.299 100 W C 2.555 179.146 176.519 0.119 0.000 1.215 100 W CA 1.702 59.144 57.345 0.160 0.000 1.244 100 W CB -0.436 29.150 29.460 0.209 0.000 1.140 100 W HN 0.301 nan 8.180 nan 0.000 0.523 101 N N 0.396 119.251 118.700 0.259 0.000 2.188 101 N HA -0.159 4.579 4.740 -0.002 0.000 0.184 101 N C 1.457 177.037 175.510 0.117 0.000 1.018 101 N CA 1.597 54.742 53.050 0.159 0.000 0.858 101 N CB -0.332 38.204 38.487 0.082 0.000 0.989 101 N HN 0.058 nan 8.380 nan 0.000 0.426 102 I N -0.504 120.112 120.570 0.077 0.000 2.142 102 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 102 I C 1.980 178.132 176.117 0.057 0.000 1.078 102 I CA 0.773 62.096 61.300 0.038 0.000 1.343 102 I CB -0.381 37.616 38.000 -0.005 0.000 1.046 102 I HN 0.021 nan 8.210 nan 0.000 0.405 103 V N 0.839 120.809 119.914 0.093 0.000 2.231 103 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 103 V C 1.412 177.637 176.094 0.218 0.000 1.054 103 V CA 1.925 64.320 62.300 0.159 0.000 1.015 103 V CB -0.972 31.017 31.823 0.277 0.000 0.638 103 V HN 0.471 nan 8.190 nan 0.000 0.444 104 N N 0.655 119.528 118.700 0.288 0.000 2.799 104 N HA -0.020 4.719 4.740 -0.002 0.000 0.205 104 N C 0.282 175.837 175.510 0.074 0.000 1.640 104 N CA 0.285 53.451 53.050 0.193 0.000 0.942 104 N CB -1.302 37.282 38.487 0.162 0.000 1.262 104 N HN 0.503 nan 8.380 nan 0.000 0.485 105 I N 0.443 120.918 120.570 -0.159 0.000 2.727 105 I HA -0.300 3.869 4.170 -0.002 0.000 0.127 105 I C -1.006 174.753 176.117 -0.597 0.000 0.882 105 I CA -0.449 60.605 61.300 -0.410 0.000 2.785 105 I CB -0.205 37.682 38.000 -0.189 0.000 0.548 105 I HN 0.061 nan 8.210 nan 0.000 0.352 106 P HA -0.256 nan 4.420 nan 0.000 0.218 106 P C 1.419 178.525 177.300 -0.322 0.000 1.165 106 P CA 1.992 64.797 63.100 -0.491 0.000 0.922 106 P CB 0.009 31.460 31.700 -0.416 0.000 0.794 107 F N -1.729 118.271 119.950 0.083 0.000 2.154 107 F HA -0.149 4.377 4.527 -0.002 0.000 0.301 107 F C 2.372 178.224 175.800 0.087 0.000 1.087 107 F CA 0.806 58.851 58.000 0.076 0.000 1.274 107 F CB -2.048 36.986 39.000 0.058 0.000 1.009 107 F HN -0.102 nan 8.300 nan 0.000 0.485 108 L N -0.370 120.882 121.223 0.049 0.000 2.034 108 L HA -0.103 4.236 4.340 -0.002 0.000 0.203 108 L C 2.871 179.816 176.870 0.126 0.000 1.074 108 L CA 1.172 56.061 54.840 0.082 0.000 0.748 108 L CB -0.457 41.626 42.059 0.040 0.000 0.905 108 L HN 0.058 nan 8.230 nan 0.000 0.439 109 R N 0.242 120.840 120.500 0.163 0.000 2.115 109 R HA -0.244 4.095 4.340 -0.002 0.000 0.239 109 R C 2.524 179.037 176.300 0.355 0.000 1.133 109 R CA 2.521 58.850 56.100 0.382 0.000 0.935 109 R CB -0.416 30.062 30.300 0.297 0.000 0.853 109 R HN 0.491 nan 8.270 nan 0.000 0.433 110 S N 1.696 117.522 115.700 0.210 0.000 2.368 110 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 110 S C 2.129 176.838 174.600 0.181 0.000 1.044 110 S CA 1.452 59.757 58.200 0.175 0.000 1.062 110 S CB -1.010 62.267 63.200 0.129 0.000 0.931 110 S HN 0.451 nan 8.310 nan 0.000 0.440 111 L N 1.571 122.892 121.223 0.162 0.000 2.021 111 L HA -0.136 4.203 4.340 -0.002 0.000 0.215 111 L C 2.348 179.304 176.870 0.144 0.000 1.074 111 L CA 2.144 57.068 54.840 0.139 0.000 0.760 111 L CB -1.000 41.130 42.059 0.119 0.000 0.889 111 L HN 0.339 nan 8.230 nan 0.000 0.433 112 I N -0.782 119.866 120.570 0.129 0.000 2.163 112 I HA -0.293 3.876 4.170 -0.002 0.000 0.240 112 I C 2.646 178.905 176.117 0.236 0.000 1.081 112 I CA 0.984 62.311 61.300 0.045 0.000 1.353 112 I CB -1.319 36.404 38.000 -0.461 0.000 1.054 112 I HN 0.310 nan 8.210 nan 0.000 0.407 113 M N 1.281 121.114 119.600 0.388 0.000 2.108 113 M HA -0.255 4.223 4.480 -0.002 0.000 0.257 113 M C 2.221 178.656 176.300 0.224 0.000 1.071 113 M CA 1.779 57.308 55.300 0.381 0.000 1.093 113 M CB -0.996 31.783 32.600 0.298 0.000 1.345 113 M HN 0.194 nan 8.290 nan 0.000 0.403 114 K N -1.482 119.026 120.400 0.181 0.000 1.991 114 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 114 K C 2.155 178.840 176.600 0.143 0.000 1.049 114 K CA 2.060 58.420 56.287 0.122 0.000 0.932 114 K CB -0.688 31.882 32.500 0.118 0.000 0.717 114 K HN 0.366 nan 8.250 nan 0.000 0.441 115 Y N 1.132 121.480 120.300 0.080 0.000 2.040 115 Y HA -0.330 4.218 4.550 -0.002 0.000 0.275 115 Y C 2.011 177.973 175.900 0.104 0.000 1.171 115 Y CA 2.116 60.266 58.100 0.083 0.000 1.123 115 Y CB -0.982 37.520 38.460 0.069 0.000 0.963 115 Y HN 0.010 nan 8.280 nan 0.000 0.493 116 V N 0.472 120.322 119.914 -0.106 0.000 2.282 116 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 116 V C 2.323 178.336 176.094 -0.135 0.000 1.057 116 V CA 2.320 64.487 62.300 -0.221 0.000 1.032 116 V CB -0.891 31.035 31.823 0.172 0.000 0.645 116 V HN 0.536 nan 8.190 nan 0.000 0.447 117 L N 1.090 122.299 121.223 -0.023 0.000 2.043 117 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 117 L C 2.816 179.651 176.870 -0.058 0.000 1.075 117 L CA 3.010 57.827 54.840 -0.038 0.000 0.752 117 L CB -1.262 40.768 42.059 -0.049 0.000 0.891 117 L HN 0.799 nan 8.230 nan 0.000 0.432 118 T N -4.472 110.053 114.554 -0.049 0.000 2.755 118 T HA -0.110 4.239 4.350 -0.002 0.000 0.251 118 T C 2.084 176.810 174.700 0.044 0.000 1.044 118 T CA 1.227 63.336 62.100 0.014 0.000 1.154 118 T CB -0.964 67.934 68.868 0.050 0.000 0.866 118 T HN 0.397 nan 8.240 nan 0.000 0.416 119 S N 2.513 118.195 115.700 -0.030 0.000 2.378 119 S HA -0.304 4.165 4.470 -0.002 0.000 0.229 119 S C 2.194 176.818 174.600 0.041 0.000 1.052 119 S CA 1.512 59.747 58.200 0.059 0.000 1.084 119 S CB -0.787 62.290 63.200 -0.205 0.000 0.950 119 S HN 0.351 nan 8.310 nan 0.000 0.440 120 R N 1.673 122.135 120.500 -0.064 0.000 2.140 120 R HA -0.034 4.304 4.340 -0.002 0.000 0.250 120 R C 2.661 178.918 176.300 -0.073 0.000 1.150 120 R CA 1.963 58.029 56.100 -0.058 0.000 0.966 120 R CB -1.129 29.163 30.300 -0.014 0.000 0.869 120 R HN 0.614 nan 8.270 nan 0.000 0.445 121 S N -0.614 115.090 115.700 0.007 0.000 2.446 121 S HA -0.091 4.378 4.470 -0.002 0.000 0.225 121 S C 1.478 176.088 174.600 0.017 0.000 1.016 121 S CA 0.728 58.958 58.200 0.048 0.000 0.943 121 S CB -0.334 62.985 63.200 0.199 0.000 0.786 121 S HN 0.584 nan 8.310 nan 0.000 0.508 122 Y N 1.560 121.880 120.300 0.034 0.000 2.556 122 Y HA 0.010 4.559 4.550 -0.002 0.000 0.290 122 Y C 1.487 177.374 175.900 -0.021 0.000 1.149 122 Y CA 0.419 58.529 58.100 0.016 0.000 1.329 122 Y CB -0.561 37.911 38.460 0.020 0.000 0.975 122 Y HN 0.090 nan 8.280 nan 0.000 0.561 123 L N 0.950 121.793 121.223 -0.633 0.000 2.179 123 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 123 L C 0.659 177.330 176.870 -0.332 0.000 1.096 123 L CA 0.594 55.060 54.840 -0.624 0.000 0.779 123 L CB -1.077 40.564 42.059 -0.697 0.000 0.922 123 L HN 0.321 nan 8.230 nan 0.000 0.443 124 I N -2.045 118.436 120.570 -0.149 0.000 2.499 124 I HA 0.281 4.450 4.170 -0.002 0.000 0.296 124 I C -0.003 176.113 176.117 -0.003 0.000 0.992 124 I CA -1.019 60.269 61.300 -0.019 0.000 1.297 124 I CB 0.110 38.166 38.000 0.094 0.000 1.410 124 I HN -0.190 nan 8.210 nan 0.000 0.507 125 D N 3.485 123.904 120.400 0.031 0.000 2.336 125 D HA 0.369 5.008 4.640 -0.002 0.000 0.249 125 D C -0.712 175.589 176.300 0.003 0.000 1.213 125 D CA 0.389 54.404 54.000 0.026 0.000 0.870 125 D CB 0.778 41.613 40.800 0.059 0.000 1.076 125 D HN 0.538 nan 8.370 nan 0.000 0.483 126 S N 2.370 118.056 115.700 -0.022 0.000 2.736 126 S HA 0.434 4.903 4.470 -0.002 0.000 0.285 126 S C -2.471 172.103 174.600 -0.044 0.000 1.163 126 S CA -1.087 57.084 58.200 -0.048 0.000 1.025 126 S CB 1.342 64.474 63.200 -0.113 0.000 1.030 126 S HN 0.148 nan 8.310 nan 0.000 0.486 127 P HA 0.290 nan 4.420 nan 0.000 0.272 127 P C -2.490 174.830 177.300 0.033 0.000 1.230 127 P CA -0.991 62.122 63.100 0.021 0.000 0.788 127 P CB -0.036 31.688 31.700 0.040 0.000 0.949 128 P HA -0.074 nan 4.420 nan 0.000 0.267 128 P C 0.047 177.363 177.300 0.027 0.000 1.201 128 P CA 0.373 63.498 63.100 0.041 0.000 0.775 128 P CB 0.500 32.199 31.700 -0.002 0.000 0.854 129 T N -0.441 114.100 114.554 -0.021 0.000 2.638 129 T HA 0.206 4.555 4.350 -0.002 0.000 0.169 129 T C 0.600 175.178 174.700 -0.203 0.000 0.790 129 T CA -0.047 61.938 62.100 -0.193 0.000 1.151 129 T CB -0.699 67.960 68.868 -0.348 0.000 2.581 129 T HN 0.219 nan 8.240 nan 0.000 0.391 130 Y N 3.749 124.073 120.300 0.040 0.000 2.220 130 Y HA 0.544 5.093 4.550 -0.002 0.000 0.347 130 Y C 0.980 176.869 175.900 -0.018 0.000 1.311 130 Y CA -0.142 57.973 58.100 0.025 0.000 1.593 130 Y CB 0.081 38.534 38.460 -0.011 0.000 1.419 130 Y HN 0.970 nan 8.280 nan 0.000 0.614 131 N N -4.690 114.082 118.700 0.119 0.000 3.356 131 N HA 0.088 4.827 4.740 -0.002 0.000 0.246 131 N C -0.326 175.025 175.510 -0.266 0.000 1.480 131 N CA -0.338 52.642 53.050 -0.116 0.000 0.877 131 N CB 0.234 38.570 38.487 -0.253 0.000 1.431 131 N HN 0.203 nan 8.380 nan 0.000 0.500 132 V N 0.056 119.686 119.914 -0.473 0.000 2.280 132 V HA -0.368 3.751 4.120 -0.002 0.000 0.258 132 V C 1.689 177.447 176.094 -0.560 0.000 1.081 132 V CA 2.740 64.698 62.300 -0.571 0.000 1.070 132 V CB -1.323 29.956 31.823 -0.906 0.000 0.666 132 V HN 0.788 nan 8.190 nan 0.000 0.450 133 H N -3.604 115.188 119.070 -0.463 0.000 2.582 133 H HA 0.223 4.778 4.556 -0.002 0.000 0.269 133 H C -0.054 174.787 175.328 -0.812 0.000 0.962 133 H CA 0.073 55.785 56.048 -0.561 0.000 1.230 133 H CB 0.272 29.685 29.762 -0.582 0.000 1.445 133 H HN 0.460 nan 8.280 nan 0.000 0.528 134 Y N 0.235 120.459 120.300 -0.127 0.000 2.402 134 Y HA 0.326 4.875 4.550 -0.002 0.000 0.332 134 Y C 1.134 176.968 175.900 -0.109 0.000 0.960 134 Y CA -0.784 57.182 58.100 -0.223 0.000 1.228 134 Y CB 1.670 40.077 38.460 -0.089 0.000 1.120 134 Y HN 0.121 nan 8.280 nan 0.000 0.491 135 G N 2.394 111.099 108.800 -0.157 0.000 2.880 135 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.209 135 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.209 135 G C -0.085 175.038 174.900 0.373 0.000 1.157 135 G CA 0.291 45.429 45.100 0.063 0.000 0.779 135 G HN 0.531 nan 8.290 nan 0.000 0.539 136 Y N -2.067 118.460 120.300 0.377 0.000 2.602 136 Y HA 0.730 5.279 4.550 -0.002 0.000 0.330 136 Y C 1.180 177.119 175.900 0.065 0.000 1.114 136 Y CA -2.679 55.576 58.100 0.260 0.000 1.182 136 Y CB 0.865 39.439 38.460 0.191 0.000 1.305 136 Y HN -0.201 nan 8.280 nan 0.000 0.502 137 K N 0.866 121.373 120.400 0.178 0.000 2.057 137 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 137 K C 0.382 177.013 176.600 0.051 0.000 1.049 137 K CA 1.267 57.529 56.287 -0.042 0.000 0.931 137 K CB -0.281 32.148 32.500 -0.117 0.000 0.714 137 K HN 0.880 nan 8.250 nan 0.000 0.440 138 S N -0.584 115.200 115.700 0.141 0.000 3.789 138 S HA -0.256 4.213 4.470 -0.002 0.000 0.853 138 S C 0.688 175.293 174.600 0.010 0.000 1.269 138 S CA 0.611 58.840 58.200 0.047 0.000 0.777 138 S CB -0.334 62.852 63.200 -0.022 0.000 0.990 138 S HN 0.531 nan 8.310 nan 0.000 0.296 139 W N 3.845 125.111 121.300 -0.057 0.000 2.388 139 W HA -0.108 4.550 4.660 -0.002 0.000 0.294 139 W C 1.938 178.452 176.519 -0.010 0.000 1.212 139 W CA 1.745 59.104 57.345 0.023 0.000 1.271 139 W CB -0.647 28.820 29.460 0.012 0.000 1.126 139 W HN 1.080 nan 8.180 nan 0.000 0.535 140 E N 1.149 121.308 120.200 -0.068 0.000 2.097 140 E HA -0.211 4.137 4.350 -0.002 0.000 0.196 140 E C 2.091 178.553 176.600 -0.229 0.000 1.000 140 E CA 2.555 58.853 56.400 -0.169 0.000 0.804 140 E CB -0.710 28.835 29.700 -0.259 0.000 0.740 140 E HN 0.131 nan 8.360 nan 0.000 0.454 141 A N 0.217 122.845 122.820 -0.321 0.000 1.825 141 A HA -0.114 4.205 4.320 -0.002 0.000 0.214 141 A C 2.256 179.742 177.584 -0.164 0.000 1.206 141 A CA 1.509 53.494 52.037 -0.086 0.000 0.609 141 A CB -1.342 17.621 19.000 -0.061 0.000 0.851 141 A HN 0.486 nan 8.150 nan 0.000 0.445 142 F N 2.271 122.017 119.950 -0.341 0.000 2.147 142 F HA -0.275 4.250 4.527 -0.002 0.000 0.301 142 F C 2.563 178.040 175.800 -0.540 0.000 1.084 142 F CA 2.259 59.981 58.000 -0.463 0.000 1.268 142 F CB -0.304 38.304 39.000 -0.653 0.000 1.009 142 F HN 0.305 nan 8.300 nan 0.000 0.486 143 S N -0.795 114.321 115.700 -0.974 0.000 2.404 143 S HA -0.061 4.408 4.470 -0.002 0.000 0.223 143 S C 1.124 175.408 174.600 -0.527 0.000 1.040 143 S CA 0.250 57.940 58.200 -0.850 0.000 0.957 143 S CB -0.864 62.020 63.200 -0.527 0.000 0.826 143 S HN 0.393 nan 8.310 nan 0.000 0.491 144 N N 2.258 120.736 118.700 -0.369 0.000 2.399 144 N HA 0.086 4.824 4.740 -0.002 0.000 0.284 144 N C 0.471 175.799 175.510 -0.303 0.000 1.283 144 N CA 0.060 52.922 53.050 -0.313 0.000 0.972 144 N CB 0.006 38.254 38.487 -0.399 0.000 1.328 144 N HN 0.447 nan 8.380 nan 0.000 0.486 145 L N 1.730 122.778 121.223 -0.292 0.000 2.551 145 L HA -0.067 4.272 4.340 -0.002 0.000 0.228 145 L C 1.785 178.600 176.870 -0.090 0.000 1.153 145 L CA 0.358 55.026 54.840 -0.287 0.000 0.851 145 L CB -0.072 41.794 42.059 -0.323 0.000 0.959 145 L HN 0.411 nan 8.230 nan 0.000 0.451 146 S N -1.589 114.056 115.700 -0.092 0.000 2.436 146 S HA -0.007 4.462 4.470 -0.002 0.000 0.228 146 S C 0.586 175.248 174.600 0.102 0.000 1.014 146 S CA 0.229 58.446 58.200 0.027 0.000 0.950 146 S CB -0.072 63.172 63.200 0.074 0.000 0.784 146 S HN 0.178 nan 8.310 nan 0.000 0.504 147 Y N 0.496 120.770 120.300 -0.042 0.000 2.296 147 Y HA 0.310 4.858 4.550 -0.002 0.000 0.343 147 Y C 0.125 175.923 175.900 -0.169 0.000 1.292 147 Y CA -1.565 56.398 58.100 -0.228 0.000 1.490 147 Y CB -0.018 38.338 38.460 -0.174 0.000 1.359 147 Y HN 0.078 nan 8.280 nan 0.000 0.599 148 Y N -0.335 119.989 120.300 0.039 0.000 2.360 148 Y HA 0.250 4.799 4.550 -0.002 0.000 0.337 148 Y C 0.772 176.664 175.900 -0.013 0.000 1.039 148 Y CA -0.669 57.429 58.100 -0.003 0.000 1.109 148 Y CB 1.552 39.981 38.460 -0.051 0.000 1.201 148 Y HN 0.531 nan 8.280 nan 0.000 0.458 149 T N 2.315 116.971 114.554 0.169 0.000 2.726 149 T HA 0.397 4.746 4.350 -0.002 0.000 0.294 149 T C -0.514 174.223 174.700 0.062 0.000 1.013 149 T CA -0.299 61.855 62.100 0.090 0.000 0.996 149 T CB 0.407 69.316 68.868 0.068 0.000 1.016 149 T HN 0.622 nan 8.240 nan 0.000 0.529 150 R N 0.662 121.205 120.500 0.072 0.000 2.561 150 R HA 0.667 5.005 4.340 -0.002 0.000 0.297 150 R C 0.598 176.977 176.300 0.133 0.000 0.969 150 R CA -0.015 56.119 56.100 0.056 0.000 0.879 150 R CB 1.112 31.406 30.300 -0.010 0.000 1.178 150 R HN 0.665 nan 8.270 nan 0.000 0.445 151 A N 4.519 127.456 122.820 0.196 0.000 2.119 151 A HA 0.198 4.517 4.320 -0.002 0.000 0.217 151 A C 0.134 177.769 177.584 0.085 0.000 1.153 151 A CA 0.825 53.033 52.037 0.285 0.000 0.692 151 A CB 0.080 19.471 19.000 0.652 0.000 0.799 151 A HN 0.401 nan 8.150 nan 0.000 0.458 152 L N -0.003 121.186 121.223 -0.056 0.000 2.455 152 L HA 0.364 4.703 4.340 -0.002 0.000 0.264 152 L C -2.723 173.936 176.870 -0.351 0.000 0.968 152 L CA -1.753 52.897 54.840 -0.317 0.000 0.827 152 L CB 2.576 44.282 42.059 -0.588 0.000 1.317 152 L HN -0.017 nan 8.230 nan 0.000 0.407 153 P HA 0.165 nan 4.420 nan 0.000 0.270 153 P C -2.734 174.402 177.300 -0.274 0.000 1.223 153 P CA -0.840 61.986 63.100 -0.457 0.000 0.785 153 P CB -0.048 31.294 31.700 -0.596 0.000 0.923 154 P HA 0.114 nan 4.420 nan 0.000 0.289 154 P C -0.458 176.771 177.300 -0.117 0.000 1.299 154 P CA -0.259 62.755 63.100 -0.143 0.000 0.766 154 P CB 0.524 32.146 31.700 -0.131 0.000 1.226 155 V N -0.048 119.826 119.914 -0.067 0.000 2.481 155 V HA 0.373 4.492 4.120 -0.002 0.000 0.286 155 V C 0.834 176.904 176.094 -0.040 0.000 1.042 155 V CA -0.827 61.443 62.300 -0.050 0.000 0.928 155 V CB 0.590 32.403 31.823 -0.017 0.000 0.986 155 V HN 0.716 nan 8.190 nan 0.000 0.462 156 A N 2.787 125.586 122.820 -0.035 0.000 2.567 156 A HA 0.049 4.368 4.320 -0.002 0.000 0.240 156 A C 0.944 178.524 177.584 -0.005 0.000 1.053 156 A CA -0.092 51.933 52.037 -0.020 0.000 0.755 156 A CB -0.207 18.790 19.000 -0.004 0.000 0.978 156 A HN 0.915 nan 8.150 nan 0.000 0.507 157 D N 0.881 121.279 120.400 -0.003 0.000 2.350 157 D HA -0.094 4.545 4.640 -0.002 0.000 0.216 157 D C 1.014 177.326 176.300 0.019 0.000 0.968 157 D CA 1.555 55.561 54.000 0.010 0.000 0.894 157 D CB 0.172 40.980 40.800 0.012 0.000 0.909 157 D HN 0.773 nan 8.370 nan 0.000 0.520 158 D N -0.341 120.073 120.400 0.023 0.000 2.402 158 D HA -0.029 4.609 4.640 -0.002 0.000 0.216 158 D C 0.233 176.550 176.300 0.030 0.000 1.128 158 D CA -0.360 53.659 54.000 0.032 0.000 0.833 158 D CB -0.551 40.276 40.800 0.045 0.000 0.971 158 D HN -0.034 nan 8.370 nan 0.000 0.503 159 c N 1.864 120.476 118.600 0.021 0.000 2.705 159 c HA 0.186 4.755 4.570 -0.002 0.000 0.365 159 c C -0.090 174.012 174.090 0.020 0.000 1.353 159 c CA -0.879 55.461 56.329 0.017 0.000 2.339 159 c CB 1.452 43.966 42.510 0.007 0.000 2.576 159 c HN 0.315 nan 8.230 nan 0.000 0.716 160 P HA 0.015 nan 4.420 nan 0.000 0.217 160 P C 0.261 177.573 177.300 0.021 0.000 1.153 160 P CA 1.360 64.472 63.100 0.020 0.000 0.843 160 P CB -0.004 31.707 31.700 0.019 0.000 0.794 161 T N -3.979 110.588 114.554 0.021 0.000 2.887 161 T HA 0.414 4.763 4.350 -0.002 0.000 0.288 161 T C -2.189 172.529 174.700 0.030 0.000 1.021 161 T CA -2.313 59.803 62.100 0.027 0.000 1.000 161 T CB 2.181 71.067 68.868 0.031 0.000 1.034 161 T HN -0.217 nan 8.240 nan 0.000 0.467 162 P HA -0.072 nan 4.420 nan 0.000 0.222 162 P C 0.971 178.304 177.300 0.056 0.000 1.142 162 P CA 0.982 64.110 63.100 0.046 0.000 0.788 162 P CB 0.079 31.810 31.700 0.052 0.000 0.767 163 M N -2.279 117.353 119.600 0.054 0.000 2.346 163 M HA 0.284 4.763 4.480 -0.002 0.000 0.280 163 M C 1.237 177.551 176.300 0.024 0.000 1.075 163 M CA 0.339 55.672 55.300 0.055 0.000 0.989 163 M CB 0.554 33.198 32.600 0.073 0.000 1.447 163 M HN 0.088 nan 8.290 nan 0.000 0.511 164 G N 0.108 108.917 108.800 0.016 0.000 1.674 164 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.192 164 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.192 164 G C 0.084 174.986 174.900 0.002 0.000 1.551 164 G CA 0.090 45.188 45.100 -0.004 0.000 1.320 164 G HN 0.100 nan 8.290 nan 0.000 0.432 165 V N 1.591 121.505 119.914 0.000 0.000 3.539 165 V HA 0.449 4.568 4.120 -0.002 0.000 0.262 165 V C 0.591 176.695 176.094 0.016 0.000 1.381 165 V CA 1.326 63.630 62.300 0.006 0.000 1.060 165 V CB 0.128 31.949 31.823 -0.003 0.000 0.842 165 V HN 0.384 nan 8.190 nan 0.000 0.445 166 K N 1.053 121.465 120.400 0.020 0.000 2.205 166 K HA 0.596 4.914 4.320 -0.002 0.000 0.279 166 K C 0.325 176.955 176.600 0.049 0.000 1.027 166 K CA 0.679 56.985 56.287 0.033 0.000 0.932 166 K CB 1.269 33.788 32.500 0.033 0.000 1.032 166 K HN 0.492 nan 8.250 nan 0.000 0.466 167 G N 1.788 110.622 108.800 0.056 0.000 2.396 167 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.254 167 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.254 167 G C -1.373 173.554 174.900 0.046 0.000 1.248 167 G CA -0.800 44.340 45.100 0.066 0.000 1.033 167 G HN 0.668 nan 8.290 nan 0.000 0.502 168 N N -0.403 118.320 118.700 0.039 0.000 2.432 168 N HA 0.367 5.105 4.740 -0.002 0.000 0.292 168 N C 1.159 176.682 175.510 0.021 0.000 1.193 168 N CA -0.653 52.411 53.050 0.024 0.000 0.878 168 N CB 1.717 40.211 38.487 0.012 0.000 1.252 168 N HN 0.389 nan 8.380 nan 0.000 0.520 169 K N 0.512 120.922 120.400 0.015 0.000 2.304 169 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 169 K C -0.332 176.276 176.600 0.014 0.000 1.044 169 K CA 1.616 57.912 56.287 0.015 0.000 0.932 169 K CB -0.096 32.410 32.500 0.011 0.000 0.735 169 K HN 0.522 nan 8.250 nan 0.000 0.468 170 E N -2.165 118.040 120.200 0.008 0.000 2.450 170 E HA 0.479 4.827 4.350 -0.002 0.000 0.272 170 E C -1.329 175.269 176.600 -0.003 0.000 0.967 170 E CA -0.840 55.562 56.400 0.003 0.000 0.818 170 E CB 1.091 30.787 29.700 -0.007 0.000 1.401 170 E HN -0.213 nan 8.360 nan 0.000 0.450 171 L N 1.053 122.268 121.223 -0.013 0.000 2.304 171 L HA 0.589 4.928 4.340 -0.002 0.000 0.268 171 L C -2.254 174.541 176.870 -0.124 0.000 1.010 171 L CA -2.291 52.524 54.840 -0.041 0.000 0.813 171 L CB 0.613 42.689 42.059 0.028 0.000 1.315 171 L HN 0.405 nan 8.230 nan 0.000 0.445 172 P HA -0.026 nan 4.420 nan 0.000 0.266 172 P C -0.818 176.387 177.300 -0.158 0.000 1.186 172 P CA -0.062 62.835 63.100 -0.339 0.000 0.767 172 P CB 0.271 31.512 31.700 -0.765 0.000 0.820 173 D N 1.374 121.711 120.400 -0.105 0.000 2.458 173 D HA -0.041 4.598 4.640 -0.002 0.000 0.243 173 D C 0.980 177.265 176.300 -0.025 0.000 1.146 173 D CA 0.319 54.289 54.000 -0.050 0.000 0.877 173 D CB 0.919 41.696 40.800 -0.039 0.000 1.176 173 D HN 0.337 nan 8.370 nan 0.000 0.461 174 S N 4.570 120.271 115.700 0.001 0.000 2.354 174 S HA -0.282 4.187 4.470 -0.002 0.000 0.219 174 S C 1.769 176.388 174.600 0.031 0.000 1.035 174 S CA 1.183 59.401 58.200 0.030 0.000 1.037 174 S CB -0.315 62.899 63.200 0.024 0.000 0.956 174 S HN 0.534 nan 8.310 nan 0.000 0.428 175 K N 1.776 122.187 120.400 0.017 0.000 2.089 175 K HA -0.163 4.156 4.320 -0.002 0.000 0.210 175 K C 2.098 178.706 176.600 0.015 0.000 1.048 175 K CA 2.123 58.419 56.287 0.016 0.000 0.926 175 K CB -0.756 31.748 32.500 0.007 0.000 0.714 175 K HN 0.652 nan 8.250 nan 0.000 0.448 176 E N -0.772 119.432 120.200 0.006 0.000 2.015 176 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 176 E C 1.821 178.432 176.600 0.018 0.000 0.991 176 E CA 1.677 58.078 56.400 0.001 0.000 0.802 176 E CB -0.018 29.670 29.700 -0.019 0.000 0.759 176 E HN 0.109 nan 8.360 nan 0.000 0.447 177 V N 2.182 122.117 119.914 0.036 0.000 2.324 177 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 177 V C 2.425 178.559 176.094 0.067 0.000 1.060 177 V CA 1.670 64.020 62.300 0.084 0.000 1.042 177 V CB -0.751 31.167 31.823 0.158 0.000 0.650 177 V HN 0.441 nan 8.190 nan 0.000 0.450 178 L N 0.131 121.390 121.223 0.060 0.000 1.990 178 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 178 L C 2.563 179.452 176.870 0.032 0.000 1.072 178 L CA 2.449 57.322 54.840 0.055 0.000 0.755 178 L CB -0.479 41.614 42.059 0.056 0.000 0.889 178 L HN 0.461 nan 8.230 nan 0.000 0.432 179 E N -0.341 119.872 120.200 0.022 0.000 2.028 179 E HA -0.197 4.151 4.350 -0.002 0.000 0.190 179 E C 2.167 178.769 176.600 0.004 0.000 0.984 179 E CA 1.088 57.493 56.400 0.009 0.000 0.800 179 E CB 0.010 29.712 29.700 0.004 0.000 0.758 179 E HN 0.469 nan 8.360 nan 0.000 0.448 180 K N 0.427 120.832 120.400 0.007 0.000 1.991 180 K HA -0.147 4.172 4.320 -0.002 0.000 0.212 180 K C 2.174 178.775 176.600 0.002 0.000 1.049 180 K CA 1.991 58.280 56.287 0.003 0.000 0.932 180 K CB -0.083 32.421 32.500 0.006 0.000 0.717 180 K HN 0.151 nan 8.250 nan 0.000 0.441 181 V N -2.155 117.766 119.914 0.012 0.000 3.643 181 V HA 0.133 4.252 4.120 -0.002 0.000 0.280 181 V C 1.490 177.571 176.094 -0.021 0.000 1.351 181 V CA 0.246 62.545 62.300 -0.002 0.000 1.073 181 V CB -0.216 31.614 31.823 0.012 0.000 0.863 181 V HN 0.121 nan 8.190 nan 0.000 0.436 182 L N -0.361 120.854 121.223 -0.013 0.000 2.379 182 L HA 0.378 4.717 4.340 -0.002 0.000 0.190 182 L C 1.008 177.868 176.870 -0.016 0.000 1.111 182 L CA 0.175 55.000 54.840 -0.026 0.000 0.820 182 L CB -0.078 41.971 42.059 -0.015 0.000 1.046 182 L HN 0.155 nan 8.230 nan 0.000 0.485 183 L N 1.649 122.871 121.223 -0.001 0.000 2.573 183 L HA -0.105 4.234 4.340 -0.002 0.000 0.290 183 L C 0.832 177.690 176.870 -0.020 0.000 1.247 183 L CA 0.353 55.191 54.840 -0.003 0.000 0.876 183 L CB -0.030 42.028 42.059 -0.002 0.000 1.123 183 L HN 0.268 nan 8.230 nan 0.000 0.505 184 R N 3.383 123.870 120.500 -0.022 0.000 2.340 184 R HA 0.196 4.534 4.340 -0.002 0.000 0.300 184 R C 0.400 176.681 176.300 -0.031 0.000 1.069 184 R CA -0.588 55.492 56.100 -0.033 0.000 0.984 184 R CB 0.851 31.136 30.300 -0.025 0.000 1.003 184 R HN 0.605 nan 8.270 nan 0.000 0.459 185 R N 2.893 123.373 120.500 -0.034 0.000 2.015 185 R HA 0.124 4.462 4.340 -0.002 0.000 0.212 185 R C 0.133 176.421 176.300 -0.020 0.000 1.304 185 R CA 0.662 56.745 56.100 -0.029 0.000 1.040 185 R CB -0.441 29.840 30.300 -0.032 0.000 0.915 185 R HN 0.667 nan 8.270 nan 0.000 0.465 186 E N 0.957 121.145 120.200 -0.019 0.000 2.158 186 E HA 0.162 4.511 4.350 -0.002 0.000 0.271 186 E C -1.270 175.346 176.600 0.026 0.000 0.911 186 E CA -0.767 55.638 56.400 0.008 0.000 0.767 186 E CB 1.129 30.827 29.700 -0.003 0.000 1.120 186 E HN -0.036 nan 8.360 nan 0.000 0.405 187 F N 5.882 125.786 119.950 -0.077 0.000 2.569 187 F HA 0.073 4.599 4.527 -0.002 0.000 0.395 187 F C -0.655 175.099 175.800 -0.077 0.000 1.028 187 F CA 0.308 58.260 58.000 -0.081 0.000 1.158 187 F CB 0.130 39.075 39.000 -0.092 0.000 1.023 187 F HN 0.323 nan 8.300 nan 0.000 0.547 188 I N 9.204 129.339 120.570 -0.725 0.000 2.331 188 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 188 I C -2.033 173.469 176.117 -1.024 0.000 0.998 188 I CA -2.089 58.863 61.300 -0.581 0.000 1.267 188 I CB 1.263 39.036 38.000 -0.378 0.000 1.386 188 I HN 0.469 nan 8.210 nan 0.000 0.476 189 P HA 0.133 nan 4.420 nan 0.000 0.278 189 P C -1.188 175.948 177.300 -0.273 0.000 1.266 189 P CA -0.430 62.479 63.100 -0.319 0.000 0.807 189 P CB 1.113 32.874 31.700 0.102 0.000 1.094 190 D N 1.323 121.596 120.400 -0.212 0.000 2.312 190 D HA 0.096 4.735 4.640 -0.002 0.000 0.252 190 D C -1.313 174.865 176.300 -0.202 0.000 1.150 190 D CA -2.207 51.642 54.000 -0.251 0.000 0.870 190 D CB 0.406 41.032 40.800 -0.291 0.000 1.153 190 D HN 0.160 nan 8.370 nan 0.000 0.457 191 P HA -0.094 nan 4.420 nan 0.000 0.242 191 P C 0.507 177.697 177.300 -0.184 0.000 1.197 191 P CA 0.758 63.756 63.100 -0.171 0.000 0.765 191 P CB 0.378 31.978 31.700 -0.167 0.000 0.936 192 Q N -1.189 118.467 119.800 -0.239 0.000 2.396 192 Q HA 0.195 4.534 4.340 -0.002 0.000 0.209 192 Q C 1.282 177.161 176.000 -0.201 0.000 0.906 192 Q CA 0.716 56.356 55.803 -0.271 0.000 0.927 192 Q CB 0.199 28.695 28.738 -0.402 0.000 1.069 192 Q HN 0.295 nan 8.270 nan 0.000 0.523 193 G N 1.047 109.762 108.800 -0.141 0.000 2.176 193 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.232 193 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.232 193 G C 0.081 174.965 174.900 -0.026 0.000 0.986 193 G CA 0.134 45.205 45.100 -0.048 0.000 0.643 193 G HN 0.238 nan 8.290 nan 0.000 0.522 194 S N 2.003 117.620 115.700 -0.139 0.000 2.737 194 S HA 0.278 4.746 4.470 -0.002 0.000 0.315 194 S C 1.130 175.607 174.600 -0.205 0.000 1.236 194 S CA 0.649 58.620 58.200 -0.382 0.000 1.093 194 S CB 0.307 62.998 63.200 -0.848 0.000 0.832 194 S HN 0.909 nan 8.310 nan 0.000 0.507 195 N N 3.006 121.660 118.700 -0.077 0.000 2.562 195 N HA 0.297 5.036 4.740 -0.002 0.000 0.299 195 N C 0.788 176.330 175.510 0.053 0.000 1.344 195 N CA -0.555 52.508 53.050 0.022 0.000 0.914 195 N CB -0.226 38.310 38.487 0.083 0.000 1.101 195 N HN 0.303 nan 8.380 nan 0.000 0.527 196 M N -1.267 118.359 119.600 0.044 0.000 2.394 196 M HA 0.279 4.758 4.480 -0.002 0.000 0.266 196 M C 1.839 178.219 176.300 0.134 0.000 1.098 196 M CA 0.822 56.048 55.300 -0.124 0.000 1.149 196 M CB -1.027 31.254 32.600 -0.531 0.000 1.369 196 M HN 0.631 nan 8.290 nan 0.000 0.450 197 M N -0.861 118.955 119.600 0.359 0.000 2.108 197 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 197 M C 1.843 178.591 176.300 0.748 0.000 1.066 197 M CA 1.702 57.326 55.300 0.540 0.000 1.107 197 M CB -0.516 32.343 32.600 0.432 0.000 1.356 197 M HN 0.279 nan 8.290 nan 0.000 0.406 198 F N 0.270 120.467 119.950 0.413 0.000 2.039 198 F HA -0.040 4.486 4.527 -0.002 0.000 0.294 198 F C 2.185 178.098 175.800 0.188 0.000 1.130 198 F CA 1.764 59.848 58.000 0.140 0.000 1.189 198 F CB -1.194 37.740 39.000 -0.111 0.000 0.983 198 F HN 0.139 nan 8.300 nan 0.000 0.471 199 A N 0.284 123.494 122.820 0.650 0.000 1.927 199 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 199 A C 2.145 179.876 177.584 0.245 0.000 1.185 199 A CA 2.212 54.474 52.037 0.376 0.000 0.639 199 A CB -1.649 17.411 19.000 0.101 0.000 0.820 199 A HN 0.490 nan 8.150 nan 0.000 0.451 200 F N -1.797 118.336 119.950 0.305 0.000 2.186 200 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 200 F C 1.961 178.028 175.800 0.445 0.000 1.090 200 F CA 0.502 58.675 58.000 0.289 0.000 1.307 200 F CB -1.007 38.125 39.000 0.220 0.000 1.019 200 F HN 0.334 nan 8.300 nan 0.000 0.489 201 F N 0.861 121.221 119.950 0.683 0.000 2.046 201 F HA -0.224 4.302 4.527 -0.002 0.000 0.297 201 F C 2.431 178.346 175.800 0.192 0.000 1.123 201 F CA 1.810 59.978 58.000 0.279 0.000 1.199 201 F CB -0.733 38.334 39.000 0.112 0.000 0.972 201 F HN -0.086 nan 8.300 nan 0.000 0.474 202 A N -0.528 122.553 122.820 0.434 0.000 2.076 202 A HA -0.273 4.046 4.320 -0.002 0.000 0.220 202 A C 2.162 179.900 177.584 0.257 0.000 1.160 202 A CA 1.852 54.152 52.037 0.438 0.000 0.653 202 A CB -0.957 18.280 19.000 0.395 0.000 0.801 202 A HN 0.678 nan 8.150 nan 0.000 0.455 203 Q N -1.345 118.574 119.800 0.199 0.000 2.020 203 Q HA -0.221 4.118 4.340 -0.002 0.000 0.198 203 Q C 2.048 177.979 176.000 -0.114 0.000 0.974 203 Q CA 1.718 57.511 55.803 -0.018 0.000 0.829 203 Q CB -0.300 28.435 28.738 -0.005 0.000 0.894 203 Q HN 0.828 nan 8.270 nan 0.000 0.433 204 H N -0.151 118.808 119.070 -0.184 0.000 2.267 204 H HA -0.204 4.351 4.556 -0.002 0.000 0.297 204 H C 1.667 176.994 175.328 -0.003 0.000 1.080 204 H CA 2.316 58.230 56.048 -0.222 0.000 1.278 204 H CB -0.749 28.844 29.762 -0.282 0.000 1.365 204 H HN 0.355 nan 8.280 nan 0.000 0.489 205 F N 1.319 121.110 119.950 -0.266 0.000 2.008 205 F HA -0.311 4.215 4.527 -0.002 0.000 0.297 205 F C 2.832 178.246 175.800 -0.644 0.000 1.156 205 F CA 3.037 60.782 58.000 -0.425 0.000 1.191 205 F CB -1.334 37.374 39.000 -0.486 0.000 0.955 205 F HN 0.391 nan 8.300 nan 0.000 0.497 206 T N -2.511 111.537 114.554 -0.844 0.000 2.946 206 T HA -0.250 4.099 4.350 -0.002 0.000 0.271 206 T C 1.387 175.406 174.700 -1.136 0.000 1.104 206 T CA 1.780 62.923 62.100 -1.595 0.000 1.114 206 T CB -1.021 67.313 68.868 -0.890 0.000 0.867 206 T HN 0.482 nan 8.240 nan 0.000 0.513 207 H N 1.411 120.144 119.070 -0.562 0.000 2.543 207 H HA 0.178 4.733 4.556 -0.002 0.000 0.269 207 H C 2.278 177.462 175.328 -0.240 0.000 1.005 207 H CA 0.749 56.682 56.048 -0.192 0.000 1.146 207 H CB -0.119 29.773 29.762 0.218 0.000 1.353 207 H HN 0.802 nan 8.280 nan 0.000 0.595 208 Q N -0.577 118.920 119.800 -0.506 0.000 2.390 208 Q HA -0.012 4.327 4.340 -0.002 0.000 0.216 208 Q C 0.894 176.660 176.000 -0.389 0.000 0.916 208 Q CA 0.560 56.069 55.803 -0.490 0.000 0.911 208 Q CB -0.178 28.038 28.738 -0.869 0.000 1.035 208 Q HN 0.444 nan 8.270 nan 0.000 0.541 209 F N -0.979 118.608 119.950 -0.605 0.000 2.619 209 F HA 0.415 4.940 4.527 -0.002 0.000 0.293 209 F C 0.069 175.620 175.800 -0.416 0.000 1.119 209 F CA -0.868 56.786 58.000 -0.577 0.000 1.445 209 F CB 0.019 38.600 39.000 -0.698 0.000 1.119 209 F HN -0.200 nan 8.300 nan 0.000 0.573 210 F N 2.731 122.488 119.950 -0.321 0.000 2.361 210 F HA 0.527 5.053 4.527 -0.002 0.000 0.364 210 F C 0.035 175.667 175.800 -0.279 0.000 1.120 210 F CA -1.670 56.176 58.000 -0.257 0.000 1.102 210 F CB 1.023 39.722 39.000 -0.502 0.000 1.183 210 F HN -0.078 nan 8.300 nan 0.000 0.476 211 K N 1.701 122.149 120.400 0.081 0.000 3.306 211 K HA 0.154 4.473 4.320 -0.002 0.000 0.169 211 K C -0.441 176.152 176.600 -0.011 0.000 1.110 211 K CA -0.333 55.938 56.287 -0.026 0.000 0.783 211 K CB 0.917 33.362 32.500 -0.091 0.000 0.958 211 K HN 0.419 nan 8.250 nan 0.000 0.581 212 T N 1.477 116.049 114.554 0.031 0.000 2.923 212 T HA -0.116 4.233 4.350 -0.002 0.000 0.304 212 T C 0.236 174.746 174.700 -0.316 0.000 1.044 212 T CA 0.630 62.689 62.100 -0.069 0.000 1.141 212 T CB 0.198 68.979 68.868 -0.145 0.000 1.023 212 T HN 0.244 nan 8.240 nan 0.000 0.533 213 D N 1.209 121.516 120.400 -0.154 0.000 2.524 213 D HA 0.146 4.784 4.640 -0.002 0.000 0.222 213 D C 1.027 177.264 176.300 -0.106 0.000 1.142 213 D CA -0.336 53.591 54.000 -0.122 0.000 0.973 213 D CB -0.045 40.731 40.800 -0.040 0.000 1.025 213 D HN 0.620 nan 8.370 nan 0.000 0.519 214 H N 1.376 120.486 119.070 0.066 0.000 2.422 214 H HA -0.133 4.422 4.556 -0.002 0.000 0.298 214 H C 1.809 177.153 175.328 0.026 0.000 1.098 214 H CA 1.318 57.402 56.048 0.060 0.000 1.315 214 H CB 0.564 30.355 29.762 0.049 0.000 1.382 214 H HN 0.246 nan 8.280 nan 0.000 0.523 215 K N 0.696 121.148 120.400 0.086 0.000 2.209 215 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 215 K C 1.998 178.567 176.600 -0.051 0.000 1.048 215 K CA 1.048 57.346 56.287 0.018 0.000 0.940 215 K CB -0.094 32.399 32.500 -0.012 0.000 0.729 215 K HN 0.212 nan 8.250 nan 0.000 0.451 216 R N 0.363 120.788 120.500 -0.125 0.000 2.105 216 R HA 0.126 4.464 4.340 -0.002 0.000 0.214 216 R C 0.519 176.746 176.300 -0.123 0.000 1.091 216 R CA 1.147 57.035 56.100 -0.353 0.000 1.007 216 R CB 0.390 30.185 30.300 -0.842 0.000 0.912 216 R HN 0.420 nan 8.270 nan 0.000 0.450 217 G N -1.037 107.841 108.800 0.129 0.000 2.339 217 G HA2 0.007 3.966 3.960 -0.002 0.000 0.381 217 G HA3 0.007 3.966 3.960 -0.002 0.000 0.381 217 G C -2.994 172.140 174.900 0.390 0.000 1.400 217 G CA -0.897 44.383 45.100 0.300 0.000 1.002 217 G HN -0.026 nan 8.290 nan 0.000 0.633 218 P HA 0.455 nan 4.420 nan 0.000 0.274 218 P C 1.033 178.466 177.300 0.222 0.000 1.237 218 P CA 1.549 64.784 63.100 0.224 0.000 0.793 218 P CB 1.303 33.073 31.700 0.117 0.000 0.977 219 G N 0.349 109.292 108.800 0.240 0.000 2.232 219 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.226 219 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.226 219 G C -0.336 174.679 174.900 0.192 0.000 0.996 219 G CA -0.441 44.752 45.100 0.155 0.000 0.626 219 G HN 0.422 nan 8.290 nan 0.000 0.509 220 F N 1.723 121.856 119.950 0.305 0.000 2.426 220 F HA 0.673 5.198 4.527 -0.002 0.000 0.348 220 F C 0.663 176.368 175.800 -0.158 0.000 1.124 220 F CA -0.100 57.951 58.000 0.084 0.000 1.008 220 F CB 2.209 41.265 39.000 0.093 0.000 1.139 220 F HN 0.027 nan 8.300 nan 0.000 0.452 221 T N 2.944 117.232 114.554 -0.443 0.000 2.928 221 T HA 0.314 4.663 4.350 -0.002 0.000 0.284 221 T C 0.900 175.467 174.700 -0.222 0.000 1.008 221 T CA -0.687 61.060 62.100 -0.587 0.000 1.057 221 T CB 0.883 69.117 68.868 -1.057 0.000 1.018 221 T HN 0.838 nan 8.240 nan 0.000 0.493 222 R N 2.198 122.601 120.500 -0.163 0.000 2.397 222 R HA 0.285 4.624 4.340 -0.002 0.000 0.241 222 R C 0.735 176.965 176.300 -0.118 0.000 0.914 222 R CA -0.225 55.809 56.100 -0.111 0.000 1.071 222 R CB 0.060 30.304 30.300 -0.093 0.000 1.116 222 R HN 0.566 nan 8.270 nan 0.000 0.524 223 G N 1.831 110.537 108.800 -0.158 0.000 3.161 223 G HA2 0.315 4.274 3.960 -0.002 0.000 0.328 223 G HA3 0.315 4.274 3.960 -0.002 0.000 0.328 223 G C 0.481 175.323 174.900 -0.095 0.000 1.037 223 G CA -0.604 44.411 45.100 -0.142 0.000 1.416 223 G HN 0.141 nan 8.290 nan 0.000 0.486 224 L N 1.629 122.838 121.223 -0.024 0.000 2.549 224 L HA 0.002 4.340 4.340 -0.002 0.000 0.230 224 L C 2.753 179.693 176.870 0.118 0.000 1.162 224 L CA 0.842 55.731 54.840 0.083 0.000 0.834 224 L CB 0.082 42.125 42.059 -0.027 0.000 0.947 224 L HN 0.514 nan 8.230 nan 0.000 0.452 225 G N -1.807 107.007 108.800 0.023 0.000 2.443 225 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 225 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 225 G C 0.682 175.591 174.900 0.016 0.000 1.131 225 G CA 0.253 45.337 45.100 -0.026 0.000 0.775 225 G HN 0.656 nan 8.290 nan 0.000 0.547 226 H N -0.421 118.535 119.070 -0.190 0.000 2.776 226 H HA -0.174 4.381 4.556 -0.002 0.000 0.300 226 H C 1.096 176.233 175.328 -0.318 0.000 1.161 226 H CA 0.507 56.423 56.048 -0.220 0.000 1.147 226 H CB -1.346 28.297 29.762 -0.199 0.000 1.366 226 H HN 0.788 nan 8.280 nan 0.000 0.397 227 G N -1.399 107.217 108.800 -0.306 0.000 2.341 227 G HA2 0.278 4.236 3.960 -0.002 0.000 0.299 227 G HA3 0.278 4.236 3.960 -0.002 0.000 0.299 227 G C -0.640 174.000 174.900 -0.433 0.000 1.274 227 G CA -0.338 44.459 45.100 -0.506 0.000 0.853 227 G HN 0.160 nan 8.290 nan 0.000 0.493 228 V N 2.090 121.760 119.914 -0.407 0.000 2.266 228 V HA 0.195 4.314 4.120 -0.002 0.000 0.240 228 V C 0.586 176.581 176.094 -0.165 0.000 1.225 228 V CA 1.060 63.216 62.300 -0.239 0.000 1.237 228 V CB -0.286 31.460 31.823 -0.128 0.000 1.343 228 V HN 0.744 nan 8.190 nan 0.000 0.496 229 D N 2.741 123.030 120.400 -0.185 0.000 2.395 229 D HA 0.063 4.702 4.640 -0.002 0.000 0.213 229 D C 0.888 177.127 176.300 -0.102 0.000 1.110 229 D CA -0.483 53.444 54.000 -0.121 0.000 0.835 229 D CB 0.014 40.749 40.800 -0.108 0.000 0.965 229 D HN 0.337 nan 8.370 nan 0.000 0.505 230 L N 0.824 121.907 121.223 -0.233 0.000 3.781 230 L HA -0.342 3.997 4.340 -0.002 0.000 0.426 230 L C 1.122 177.968 176.870 -0.041 0.000 1.197 230 L CA 0.741 55.451 54.840 -0.217 0.000 0.907 230 L CB -2.211 39.866 42.059 0.029 0.000 1.812 230 L HN 0.317 nan 8.230 nan 0.000 0.956 231 N N 0.801 119.386 118.700 -0.193 0.000 2.244 231 N HA -0.192 4.547 4.740 -0.002 0.000 0.183 231 N C 1.752 177.213 175.510 -0.083 0.000 1.016 231 N CA 1.830 54.828 53.050 -0.086 0.000 0.866 231 N CB -0.337 38.065 38.487 -0.141 0.000 0.980 231 N HN 0.760 nan 8.380 nan 0.000 0.430 232 H N -1.203 117.695 119.070 -0.286 0.000 2.456 232 H HA 0.043 4.598 4.556 -0.002 0.000 0.296 232 H C 1.638 176.750 175.328 -0.361 0.000 1.079 232 H CA 1.005 56.795 56.048 -0.430 0.000 1.322 232 H CB -0.132 29.305 29.762 -0.542 0.000 1.388 232 H HN 0.275 nan 8.280 nan 0.000 0.538 233 I N 0.052 120.616 120.570 -0.010 0.000 2.494 233 I HA -0.150 4.019 4.170 -0.002 0.000 0.250 233 I C 1.439 177.328 176.117 -0.380 0.000 1.112 233 I CA 0.650 61.753 61.300 -0.329 0.000 1.438 233 I CB -0.092 37.513 38.000 -0.659 0.000 1.111 233 I HN 0.151 nan 8.210 nan 0.000 0.431 234 Y N 1.239 121.533 120.300 -0.010 0.000 2.503 234 Y HA 0.375 4.924 4.550 -0.002 0.000 0.278 234 Y C 1.216 177.107 175.900 -0.015 0.000 1.111 234 Y CA 0.267 58.369 58.100 0.004 0.000 1.270 234 Y CB -0.123 38.368 38.460 0.051 0.000 1.063 234 Y HN 0.180 nan 8.280 nan 0.000 0.548 235 G N 0.272 109.111 108.800 0.065 0.000 2.742 235 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.686 235 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.686 235 G C -0.196 174.697 174.900 -0.013 0.000 1.220 235 G CA -0.592 44.510 45.100 0.004 0.000 0.783 235 G HN 0.071 nan 8.290 nan 0.000 0.646 236 E N -0.430 119.738 120.200 -0.053 0.000 2.107 236 E HA 0.133 4.482 4.350 -0.002 0.000 0.191 236 E C 1.943 178.509 176.600 -0.058 0.000 0.982 236 E CA 1.952 58.313 56.400 -0.065 0.000 0.809 236 E CB 0.048 29.700 29.700 -0.079 0.000 0.756 236 E HN 1.051 nan 8.360 nan 0.000 0.459 237 T N -2.295 112.224 114.554 -0.058 0.000 2.924 237 T HA 0.261 4.610 4.350 -0.002 0.000 0.291 237 T C 0.836 175.476 174.700 -0.102 0.000 1.045 237 T CA -0.904 61.153 62.100 -0.072 0.000 1.015 237 T CB 1.311 70.140 68.868 -0.065 0.000 1.103 237 T HN -0.053 nan 8.240 nan 0.000 0.496 238 L N 0.757 121.892 121.223 -0.147 0.000 2.187 238 L HA -0.055 4.284 4.340 -0.002 0.000 0.213 238 L C 1.718 178.390 176.870 -0.330 0.000 1.100 238 L CA 2.406 57.069 54.840 -0.294 0.000 0.765 238 L CB -1.179 40.717 42.059 -0.272 0.000 0.904 238 L HN 0.975 nan 8.230 nan 0.000 0.437 239 D N -0.264 120.050 120.400 -0.143 0.000 2.123 239 D HA -0.223 4.415 4.640 -0.002 0.000 0.200 239 D C 2.330 178.620 176.300 -0.016 0.000 0.976 239 D CA 1.246 55.217 54.000 -0.048 0.000 0.831 239 D CB 0.071 40.858 40.800 -0.023 0.000 0.974 239 D HN 0.236 nan 8.370 nan 0.000 0.469 240 R N -0.097 120.380 120.500 -0.039 0.000 2.062 240 R HA -0.186 4.153 4.340 -0.002 0.000 0.231 240 R C 2.520 178.817 176.300 -0.005 0.000 1.136 240 R CA 1.881 57.971 56.100 -0.016 0.000 0.948 240 R CB -0.345 29.938 30.300 -0.028 0.000 0.845 240 R HN 0.294 nan 8.270 nan 0.000 0.430 241 Q N -0.725 119.054 119.800 -0.034 0.000 2.197 241 Q HA -0.244 4.095 4.340 -0.002 0.000 0.207 241 Q C 1.451 177.456 176.000 0.007 0.000 0.984 241 Q CA 2.014 57.816 55.803 -0.002 0.000 0.869 241 Q CB -0.312 28.404 28.738 -0.037 0.000 0.906 241 Q HN 0.484 nan 8.270 nan 0.000 0.426 242 H N 0.500 119.550 119.070 -0.032 0.000 2.428 242 H HA 0.091 4.646 4.556 -0.002 0.000 0.296 242 H C 1.354 176.658 175.328 -0.040 0.000 1.062 242 H CA 1.309 57.362 56.048 0.009 0.000 1.350 242 H CB 0.186 30.071 29.762 0.205 0.000 1.403 242 H HN 0.391 nan 8.280 nan 0.000 0.533 243 K N 0.264 120.723 120.400 0.098 0.000 2.432 243 K HA 0.053 4.371 4.320 -0.002 0.000 0.196 243 K C 1.561 178.155 176.600 -0.010 0.000 1.038 243 K CA 0.352 56.667 56.287 0.047 0.000 0.986 243 K CB 0.360 32.885 32.500 0.042 0.000 0.782 243 K HN 0.232 nan 8.250 nan 0.000 0.485 244 L N -0.250 120.956 121.223 -0.029 0.000 2.463 244 L HA 0.108 4.447 4.340 -0.002 0.000 0.219 244 L C 1.216 178.032 176.870 -0.091 0.000 1.088 244 L CA -0.065 54.755 54.840 -0.034 0.000 0.849 244 L CB 0.112 42.178 42.059 0.011 0.000 1.012 244 L HN 0.015 nan 8.230 nan 0.000 0.468 245 R N 0.621 120.975 120.500 -0.243 0.000 2.500 245 R HA 0.135 4.474 4.340 -0.002 0.000 0.275 245 R C 0.766 176.762 176.300 -0.507 0.000 1.051 245 R CA -0.242 55.603 56.100 -0.425 0.000 1.088 245 R CB 1.329 31.152 30.300 -0.795 0.000 1.063 245 R HN -0.047 nan 8.270 nan 0.000 0.511 246 L N 3.688 124.744 121.223 -0.278 0.000 2.375 246 L HA 0.184 4.523 4.340 -0.002 0.000 0.215 246 L C -0.372 176.493 176.870 -0.009 0.000 1.108 246 L CA 0.791 55.558 54.840 -0.121 0.000 0.830 246 L CB 0.008 42.058 42.059 -0.016 0.000 0.959 246 L HN 0.750 nan 8.230 nan 0.000 0.457 247 F N 0.835 120.814 119.950 0.048 0.000 2.807 247 F HA -0.217 4.309 4.527 -0.002 0.000 0.297 247 F C 0.401 176.228 175.800 0.044 0.000 1.024 247 F CA 1.202 59.210 58.000 0.013 0.000 1.008 247 F CB -1.662 37.303 39.000 -0.060 0.000 1.142 247 F HN 0.331 nan 8.300 nan 0.000 0.829 248 K N 1.243 121.781 120.400 0.229 0.000 2.545 248 K HA 0.236 4.555 4.320 -0.002 0.000 0.291 248 K C -0.098 176.618 176.600 0.194 0.000 1.093 248 K CA -0.301 56.094 56.287 0.180 0.000 1.012 248 K CB 0.743 33.325 32.500 0.137 0.000 1.354 248 K HN 0.202 nan 8.250 nan 0.000 0.460 249 D N 2.770 123.287 120.400 0.196 0.000 3.059 249 D HA -0.217 4.422 4.640 -0.002 0.000 0.220 249 D C 0.697 177.151 176.300 0.258 0.000 1.169 249 D CA 1.859 55.983 54.000 0.206 0.000 0.902 249 D CB -1.017 39.887 40.800 0.173 0.000 1.116 249 D HN 1.136 nan 8.370 nan 0.000 0.417 250 G N 0.085 109.071 108.800 0.310 0.000 2.189 250 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.267 250 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.267 250 G C 0.383 175.594 174.900 0.518 0.000 0.975 250 G CA 1.037 46.400 45.100 0.438 0.000 0.644 250 G HN 0.485 nan 8.290 nan 0.000 0.537 251 K N 0.209 120.837 120.400 0.380 0.000 2.414 251 K HA 0.388 4.707 4.320 -0.002 0.000 0.272 251 K C 0.709 177.504 176.600 0.326 0.000 0.993 251 K CA -0.603 55.923 56.287 0.399 0.000 0.964 251 K CB 0.610 33.299 32.500 0.315 0.000 0.925 251 K HN 0.051 nan 8.250 nan 0.000 0.487 252 L N 2.607 124.010 121.223 0.300 0.000 2.453 252 L HA 0.170 4.509 4.340 -0.002 0.000 0.261 252 L C 0.518 177.468 176.870 0.134 0.000 1.179 252 L CA 0.117 55.036 54.840 0.132 0.000 0.813 252 L CB 0.854 42.930 42.059 0.027 0.000 1.110 252 L HN 0.556 nan 8.230 nan 0.000 0.466 253 K N 1.581 121.993 120.400 0.021 0.000 2.219 253 K HA 0.343 4.662 4.320 -0.002 0.000 0.258 253 K C -1.039 175.563 176.600 0.002 0.000 1.008 253 K CA 0.092 56.339 56.287 -0.068 0.000 0.928 253 K CB 0.659 33.101 32.500 -0.097 0.000 0.983 253 K HN 0.490 nan 8.250 nan 0.000 0.484 254 Y N -1.696 118.587 120.300 -0.027 0.000 2.895 254 Y HA 0.284 4.833 4.550 -0.002 0.000 0.339 254 Y C -2.034 173.837 175.900 -0.049 0.000 1.363 254 Y CA -1.251 56.818 58.100 -0.052 0.000 1.085 254 Y CB 0.674 39.106 38.460 -0.047 0.000 1.500 254 Y HN 0.625 nan 8.280 nan 0.000 0.442 255 Q N 0.461 120.421 119.800 0.267 0.000 2.418 255 Q HA 0.769 5.107 4.340 -0.002 0.000 0.282 255 Q C -2.226 173.935 176.000 0.268 0.000 1.044 255 Q CA -1.316 54.590 55.803 0.172 0.000 0.813 255 Q CB 3.020 31.776 28.738 0.031 0.000 1.428 255 Q HN 0.622 nan 8.270 nan 0.000 0.402 256 V N 3.100 123.140 119.914 0.209 0.000 2.294 256 V HA 0.385 4.504 4.120 -0.002 0.000 0.272 256 V C -0.321 175.872 176.094 0.166 0.000 1.027 256 V CA -0.377 62.026 62.300 0.172 0.000 0.823 256 V CB 0.699 32.605 31.823 0.138 0.000 1.030 256 V HN 0.670 nan 8.190 nan 0.000 0.457 257 I N 4.500 125.230 120.570 0.267 0.000 2.353 257 I HA 0.616 4.785 4.170 -0.002 0.000 0.293 257 I C 1.343 177.586 176.117 0.210 0.000 0.992 257 I CA 0.668 62.098 61.300 0.216 0.000 1.268 257 I CB 1.435 39.536 38.000 0.170 0.000 1.387 257 I HN 0.792 nan 8.210 nan 0.000 0.478 258 G N 4.929 113.800 108.800 0.118 0.000 2.602 258 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.310 258 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.310 258 G C 0.808 175.761 174.900 0.088 0.000 1.183 258 G CA 0.364 45.522 45.100 0.096 0.000 0.979 258 G HN 0.982 nan 8.290 nan 0.000 0.545 259 G N -0.069 108.782 108.800 0.084 0.000 3.441 259 G HA2 0.520 4.479 3.960 -0.002 0.000 0.263 259 G HA3 0.520 4.479 3.960 -0.002 0.000 0.263 259 G C 0.210 175.124 174.900 0.022 0.000 1.014 259 G CA 0.809 45.938 45.100 0.047 0.000 0.833 259 G HN 0.575 nan 8.290 nan 0.000 0.514 260 E N 0.097 120.327 120.200 0.050 0.000 2.232 260 E HA 0.496 4.845 4.350 -0.002 0.000 0.264 260 E C -0.642 175.824 176.600 -0.223 0.000 0.973 260 E CA -0.757 55.578 56.400 -0.107 0.000 0.849 260 E CB 2.526 32.134 29.700 -0.153 0.000 1.198 260 E HN -0.133 nan 8.360 nan 0.000 0.407 261 V N 2.126 121.778 119.914 -0.437 0.000 2.509 261 V HA 0.270 4.388 4.120 -0.002 0.000 0.284 261 V C -0.962 174.688 176.094 -0.740 0.000 1.047 261 V CA -0.074 61.978 62.300 -0.414 0.000 0.952 261 V CB 0.150 31.697 31.823 -0.461 0.000 0.988 261 V HN 0.487 nan 8.190 nan 0.000 0.469 262 Y N 3.712 123.957 120.300 -0.091 0.000 2.588 262 Y HA 0.475 5.024 4.550 -0.002 0.000 0.343 262 Y C -2.381 173.352 175.900 -0.277 0.000 1.065 262 Y CA -2.557 55.410 58.100 -0.221 0.000 1.038 262 Y CB 1.980 40.228 38.460 -0.353 0.000 1.297 262 Y HN 0.430 nan 8.280 nan 0.000 0.467 263 P HA 0.012 nan 4.420 nan 0.000 0.269 263 P C -2.530 174.591 177.300 -0.298 0.000 1.211 263 P CA -0.553 62.431 63.100 -0.194 0.000 0.781 263 P CB 0.071 31.688 31.700 -0.138 0.000 0.877 264 P HA 0.070 nan 4.420 nan 0.000 0.276 264 P C -0.562 176.703 177.300 -0.058 0.000 1.261 264 P CA -0.146 62.893 63.100 -0.101 0.000 0.800 264 P CB 0.200 31.863 31.700 -0.062 0.000 1.066 265 T N -2.245 112.297 114.554 -0.020 0.000 2.919 265 T HA 0.102 4.451 4.350 -0.002 0.000 0.302 265 T C 1.487 176.225 174.700 0.062 0.000 1.031 265 T CA -0.569 61.559 62.100 0.047 0.000 1.127 265 T CB 0.065 68.954 68.868 0.036 0.000 0.952 265 T HN 0.107 nan 8.240 nan 0.000 0.540 266 V N 2.280 122.256 119.914 0.103 0.000 2.490 266 V HA -0.130 3.989 4.120 -0.002 0.000 0.250 266 V C 2.824 178.952 176.094 0.056 0.000 1.061 266 V CA 1.823 64.182 62.300 0.098 0.000 1.064 266 V CB -0.753 31.154 31.823 0.141 0.000 0.670 266 V HN 0.987 nan 8.190 nan 0.000 0.461 267 K N 0.056 120.482 120.400 0.043 0.000 2.009 267 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 267 K C 1.934 178.545 176.600 0.019 0.000 1.049 267 K CA 2.492 58.794 56.287 0.025 0.000 0.929 267 K CB -0.281 32.229 32.500 0.017 0.000 0.714 267 K HN 0.596 nan 8.250 nan 0.000 0.440 268 D N -0.621 119.788 120.400 0.014 0.000 2.075 268 D HA -0.138 4.501 4.640 -0.002 0.000 0.196 268 D C 1.851 178.156 176.300 0.008 0.000 0.985 268 D CA 2.625 56.628 54.000 0.005 0.000 0.834 268 D CB -0.226 40.568 40.800 -0.009 0.000 0.987 268 D HN 0.347 nan 8.370 nan 0.000 0.452 269 T N -3.242 111.317 114.554 0.009 0.000 2.962 269 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 269 T C 1.334 176.047 174.700 0.022 0.000 1.088 269 T CA 1.463 63.570 62.100 0.011 0.000 1.127 269 T CB -0.308 68.565 68.868 0.008 0.000 0.883 269 T HN 0.322 nan 8.240 nan 0.000 0.493 270 Q N -0.446 119.370 119.800 0.027 0.000 2.374 270 Q HA -0.164 4.175 4.340 -0.002 0.000 0.218 270 Q C 0.127 176.145 176.000 0.030 0.000 0.691 270 Q CA 0.764 56.584 55.803 0.028 0.000 1.340 270 Q CB -2.425 26.327 28.738 0.024 0.000 1.498 270 Q HN 0.916 nan 8.270 nan 0.000 0.739 271 V N 0.056 119.990 119.914 0.032 0.000 2.637 271 V HA 0.267 4.386 4.120 -0.002 0.000 0.296 271 V C 0.394 176.507 176.094 0.033 0.000 1.046 271 V CA -0.222 62.094 62.300 0.026 0.000 1.066 271 V CB 1.352 33.187 31.823 0.020 0.000 0.968 271 V HN 0.238 nan 8.190 nan 0.000 0.483 272 E N 6.215 126.425 120.200 0.016 0.000 2.344 272 E HA 0.342 4.691 4.350 -0.002 0.000 0.270 272 E C -0.379 176.220 176.600 -0.001 0.000 1.021 272 E CA -0.180 56.228 56.400 0.014 0.000 0.887 272 E CB 0.931 30.631 29.700 -0.001 0.000 0.997 272 E HN 0.628 nan 8.360 nan 0.000 0.429 273 M N 2.198 121.804 119.600 0.009 0.000 2.619 273 M HA 0.428 4.906 4.480 -0.002 0.000 0.297 273 M C -0.569 175.654 176.300 -0.128 0.000 1.229 273 M CA -0.847 54.408 55.300 -0.075 0.000 0.860 273 M CB 1.807 34.388 32.600 -0.032 0.000 1.741 273 M HN 0.412 nan 8.290 nan 0.000 0.462 274 I N 2.243 122.651 120.570 -0.271 0.000 2.301 274 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 274 I C -1.424 174.462 176.117 -0.386 0.000 1.046 274 I CA -0.188 60.974 61.300 -0.230 0.000 1.282 274 I CB 0.131 38.035 38.000 -0.159 0.000 1.409 274 I HN 0.410 nan 8.210 nan 0.000 0.484 275 Y N 5.982 126.219 120.300 -0.106 0.000 2.441 275 Y HA 0.394 4.943 4.550 -0.002 0.000 0.334 275 Y C -2.324 173.418 175.900 -0.264 0.000 1.061 275 Y CA -2.753 55.246 58.100 -0.169 0.000 1.032 275 Y CB 1.593 39.981 38.460 -0.120 0.000 1.266 275 Y HN 0.427 nan 8.280 nan 0.000 0.441 276 P HA 0.080 nan 4.420 nan 0.000 0.265 276 P C -1.854 175.189 177.300 -0.428 0.000 1.193 276 P CA -0.972 61.843 63.100 -0.474 0.000 0.765 276 P CB 0.575 31.740 31.700 -0.892 0.000 0.823 277 P HA -0.255 nan 4.420 nan 0.000 0.218 277 P C 1.177 178.417 177.300 -0.099 0.000 1.146 277 P CA 1.733 64.760 63.100 -0.123 0.000 0.820 277 P CB -0.440 31.237 31.700 -0.039 0.000 0.778 278 H N -1.327 117.738 119.070 -0.008 0.000 2.524 278 H HA 0.040 4.595 4.556 -0.002 0.000 0.282 278 H C 0.937 176.254 175.328 -0.018 0.000 1.016 278 H CA -0.113 55.935 56.048 0.000 0.000 1.270 278 H CB -0.666 29.111 29.762 0.025 0.000 1.394 278 H HN 0.060 nan 8.280 nan 0.000 0.568 279 I N 4.594 125.057 120.570 -0.179 0.000 2.683 279 I HA -0.046 4.123 4.170 -0.002 0.000 0.286 279 I C -1.145 174.907 176.117 -0.110 0.000 1.175 279 I CA -1.435 59.780 61.300 -0.142 0.000 1.429 279 I CB 0.553 38.378 38.000 -0.292 0.000 1.371 279 I HN 0.161 nan 8.210 nan 0.000 0.569 280 P HA -0.052 nan 4.420 nan 0.000 0.258 280 P C 0.523 177.774 177.300 -0.082 0.000 1.319 280 P CA 0.325 63.388 63.100 -0.063 0.000 0.785 280 P CB 0.451 32.125 31.700 -0.043 0.000 1.252 281 E N 1.017 121.137 120.200 -0.134 0.000 4.014 281 E HA -0.323 4.026 4.350 -0.002 0.000 0.209 281 E C 0.015 176.558 176.600 -0.095 0.000 1.457 281 E CA 1.160 57.491 56.400 -0.115 0.000 2.314 281 E CB -1.502 28.165 29.700 -0.055 0.000 2.109 281 E HN 0.117 nan 8.360 nan 0.000 0.486 282 N N -1.657 117.022 118.700 -0.036 0.000 2.758 282 N HA -0.249 4.490 4.740 -0.002 0.000 0.245 282 N C 0.726 176.255 175.510 0.032 0.000 1.059 282 N CA 2.221 55.272 53.050 0.001 0.000 0.900 282 N CB -1.192 37.288 38.487 -0.012 0.000 1.145 282 N HN 0.454 nan 8.380 nan 0.000 0.590 283 L N -1.146 120.045 121.223 -0.053 0.000 3.689 283 L HA 0.128 4.467 4.340 -0.002 0.000 0.344 283 L C -0.093 176.542 176.870 -0.393 0.000 1.221 283 L CA -0.202 54.526 54.840 -0.187 0.000 1.171 283 L CB 0.390 42.245 42.059 -0.339 0.000 1.540 283 L HN 0.000 nan 8.230 nan 0.000 0.631 284 Q N 1.721 121.342 119.800 -0.298 0.000 2.641 284 Q HA 0.188 4.527 4.340 -0.002 0.000 0.225 284 Q C -0.748 175.408 176.000 0.260 0.000 1.309 284 Q CA -0.177 55.290 55.803 -0.560 0.000 0.935 284 Q CB 0.123 28.656 28.738 -0.341 0.000 1.557 284 Q HN 0.054 nan 8.270 nan 0.000 0.563 285 F N 0.562 120.578 119.950 0.110 0.000 2.529 285 F HA 0.015 4.541 4.527 -0.002 0.000 0.365 285 F C 1.265 177.205 175.800 0.233 0.000 1.102 285 F CA -0.512 57.594 58.000 0.176 0.000 1.271 285 F CB 0.316 39.410 39.000 0.158 0.000 1.120 285 F HN 0.457 nan 8.300 nan 0.000 0.579 286 A N 3.722 126.697 122.820 0.259 0.000 1.832 286 A HA 0.116 4.434 4.320 -0.002 0.000 0.214 286 A C 2.058 179.706 177.584 0.108 0.000 1.204 286 A CA 2.743 54.873 52.037 0.155 0.000 0.606 286 A CB -0.958 18.089 19.000 0.078 0.000 0.849 286 A HN 1.454 nan 8.150 nan 0.000 0.445 287 V N -3.941 116.024 119.914 0.085 0.000 0.540 287 V HA -0.360 3.759 4.120 -0.002 0.000 0.092 287 V C 1.918 177.996 176.094 -0.026 0.000 2.123 287 V CA 2.771 65.103 62.300 0.054 0.000 3.520 287 V CB -1.765 30.137 31.823 0.132 0.000 0.812 287 V HN 2.476 nan 8.190 nan 0.000 0.847 288 G N -0.647 108.118 108.800 -0.059 0.000 2.234 288 G HA2 0.108 4.067 3.960 -0.002 0.000 0.153 288 G HA3 0.108 4.067 3.960 -0.002 0.000 0.153 288 G C -0.129 174.651 174.900 -0.200 0.000 1.013 288 G CA 0.538 45.575 45.100 -0.104 0.000 0.712 288 G HN 1.587 nan 8.290 nan 0.000 0.491 289 Q N 1.067 120.687 119.800 -0.301 0.000 2.650 289 Q HA 0.252 4.591 4.340 -0.002 0.000 0.239 289 Q C 1.389 177.193 176.000 -0.328 0.000 0.893 289 Q CA 0.254 55.772 55.803 -0.475 0.000 0.755 289 Q CB 0.884 28.932 28.738 -1.150 0.000 1.349 289 Q HN 0.699 nan 8.270 nan 0.000 0.461 290 E N 0.773 120.858 120.200 -0.191 0.000 2.200 290 E HA -0.265 4.083 4.350 -0.002 0.000 0.211 290 E C 1.170 177.691 176.600 -0.132 0.000 1.048 290 E CA 1.882 58.198 56.400 -0.140 0.000 0.851 290 E CB -0.196 29.444 29.700 -0.101 0.000 0.747 290 E HN 0.291 nan 8.360 nan 0.000 0.462 291 V N 0.220 120.107 119.914 -0.045 0.000 2.871 291 V HA -0.117 4.001 4.120 -0.002 0.000 0.256 291 V C 1.288 177.512 176.094 0.216 0.000 1.082 291 V CA 0.840 63.185 62.300 0.075 0.000 1.105 291 V CB -0.628 31.303 31.823 0.181 0.000 0.713 291 V HN 0.208 nan 8.190 nan 0.000 0.473 292 F N 1.246 121.157 119.950 -0.065 0.000 2.667 292 F HA 0.081 4.607 4.527 -0.002 0.000 0.295 292 F C 2.003 177.746 175.800 -0.096 0.000 1.185 292 F CA 0.638 58.608 58.000 -0.050 0.000 1.479 292 F CB -1.360 37.641 39.000 0.002 0.000 1.116 292 F HN 0.287 nan 8.300 nan 0.000 0.606 293 G N -0.717 108.054 108.800 -0.049 0.000 3.434 293 G HA2 0.277 4.236 3.960 -0.002 0.000 0.258 293 G HA3 0.277 4.236 3.960 -0.002 0.000 0.258 293 G C 0.889 175.790 174.900 0.001 0.000 1.128 293 G CA -0.102 44.907 45.100 -0.151 0.000 0.792 293 G HN 0.348 nan 8.290 nan 0.000 0.539 294 L N 0.342 121.575 121.223 0.017 0.000 3.066 294 L HA 0.437 4.776 4.340 -0.002 0.000 0.265 294 L C -0.537 176.317 176.870 -0.027 0.000 1.232 294 L CA -0.043 54.881 54.840 0.140 0.000 1.031 294 L CB 1.166 43.365 42.059 0.233 0.000 1.379 294 L HN -0.095 nan 8.230 nan 0.000 0.563 295 V N -0.166 119.625 119.914 -0.207 0.000 2.822 295 V HA 0.118 4.237 4.120 -0.002 0.000 0.275 295 V C -2.013 173.716 176.094 -0.609 0.000 1.267 295 V CA -0.476 61.556 62.300 -0.448 0.000 0.933 295 V CB 2.634 34.277 31.823 -0.300 0.000 1.082 295 V HN -0.091 nan 8.190 nan 0.000 0.465 296 P HA -0.083 nan 4.420 nan 0.000 0.227 296 P C 1.441 178.408 177.300 -0.555 0.000 1.145 296 P CA 1.522 64.228 63.100 -0.656 0.000 0.769 296 P CB 0.292 31.569 31.700 -0.705 0.000 0.769 297 G N -1.227 107.027 108.800 -0.910 0.000 2.430 297 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.216 297 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.216 297 G C 1.212 175.587 174.900 -0.874 0.000 1.146 297 G CA 0.308 44.531 45.100 -1.463 0.000 0.793 297 G HN 0.125 nan 8.290 nan 0.000 0.537 298 L N 0.030 120.842 121.223 -0.684 0.000 2.022 298 L HA 0.242 4.581 4.340 -0.002 0.000 0.204 298 L C 2.702 179.349 176.870 -0.372 0.000 1.076 298 L CA 1.455 55.954 54.840 -0.569 0.000 0.749 298 L CB -1.281 40.341 42.059 -0.730 0.000 0.903 298 L HN 0.242 nan 8.230 nan 0.000 0.439 299 M N -1.001 118.448 119.600 -0.253 0.000 2.331 299 M HA -0.261 4.218 4.480 -0.002 0.000 0.260 299 M C 2.148 178.384 176.300 -0.107 0.000 1.072 299 M CA 1.510 56.763 55.300 -0.078 0.000 1.065 299 M CB -0.332 32.245 32.600 -0.038 0.000 1.392 299 M HN 0.274 nan 8.290 nan 0.000 0.427 300 M N -1.485 117.967 119.600 -0.247 0.000 2.064 300 M HA -0.228 4.251 4.480 -0.002 0.000 0.260 300 M C 1.695 177.909 176.300 -0.143 0.000 1.073 300 M CA 1.842 56.981 55.300 -0.269 0.000 1.124 300 M CB -0.380 32.016 32.600 -0.340 0.000 1.326 300 M HN 0.261 nan 8.290 nan 0.000 0.410 301 Y N 0.579 120.735 120.300 -0.241 0.000 2.181 301 Y HA -0.095 4.454 4.550 -0.002 0.000 0.288 301 Y C 2.685 178.481 175.900 -0.172 0.000 1.146 301 Y CA 1.425 59.361 58.100 -0.274 0.000 1.164 301 Y CB -1.240 36.873 38.460 -0.579 0.000 0.982 301 Y HN 0.410 nan 8.280 nan 0.000 0.515 302 A N -1.194 121.613 122.820 -0.021 0.000 2.131 302 A HA -0.156 4.162 4.320 -0.002 0.000 0.220 302 A C 2.137 179.817 177.584 0.161 0.000 1.158 302 A CA 2.133 54.286 52.037 0.194 0.000 0.665 302 A CB -0.845 18.325 19.000 0.282 0.000 0.795 302 A HN 0.437 nan 8.150 nan 0.000 0.460 303 T N -0.702 113.906 114.554 0.090 0.000 3.040 303 T HA 0.178 4.527 4.350 -0.002 0.000 0.252 303 T C 1.690 176.391 174.700 0.002 0.000 1.064 303 T CA 0.627 62.748 62.100 0.034 0.000 1.110 303 T CB -0.162 68.708 68.868 0.002 0.000 0.921 303 T HN 0.411 nan 8.240 nan 0.000 0.480 304 I N -0.331 120.250 120.570 0.019 0.000 2.252 304 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 304 I C 2.053 178.165 176.117 -0.009 0.000 1.102 304 I CA 1.465 62.741 61.300 -0.041 0.000 1.385 304 I CB -0.199 37.773 38.000 -0.046 0.000 1.064 304 I HN 0.316 nan 8.210 nan 0.000 0.414 305 W N 0.612 121.945 121.300 0.055 0.000 2.436 305 W HA -0.061 4.597 4.660 -0.002 0.000 0.284 305 W C 2.440 178.976 176.519 0.027 0.000 1.225 305 W CA 0.367 57.744 57.345 0.054 0.000 1.271 305 W CB -0.170 29.327 29.460 0.061 0.000 1.114 305 W HN 0.099 nan 8.180 nan 0.000 0.559 306 L N 0.970 122.323 121.223 0.217 0.000 2.017 306 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 306 L C 2.455 179.394 176.870 0.115 0.000 1.073 306 L CA 1.816 56.727 54.840 0.119 0.000 0.745 306 L CB -0.367 41.727 42.059 0.058 0.000 0.894 306 L HN -0.069 nan 8.230 nan 0.000 0.432 307 R N -0.274 120.247 120.500 0.036 0.000 2.105 307 R HA -0.234 4.105 4.340 -0.002 0.000 0.239 307 R C 2.204 178.517 176.300 0.022 0.000 1.135 307 R CA 1.656 57.733 56.100 -0.037 0.000 0.967 307 R CB -0.332 29.904 30.300 -0.107 0.000 0.861 307 R HN 0.390 nan 8.270 nan 0.000 0.442 308 E N -0.128 120.121 120.200 0.083 0.000 2.208 308 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 308 E C 1.511 178.215 176.600 0.173 0.000 0.988 308 E CA 1.239 57.704 56.400 0.108 0.000 0.828 308 E CB -0.033 29.738 29.700 0.118 0.000 0.763 308 E HN 0.417 nan 8.360 nan 0.000 0.478 309 H N -0.069 119.092 119.070 0.152 0.000 2.269 309 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 309 H C 1.851 177.249 175.328 0.117 0.000 1.058 309 H CA 2.376 58.515 56.048 0.153 0.000 1.246 309 H CB -0.180 29.667 29.762 0.142 0.000 1.376 309 H HN 0.035 nan 8.280 nan 0.000 0.503 310 Q N 0.294 120.219 119.800 0.208 0.000 2.242 310 Q HA -0.219 4.120 4.340 -0.002 0.000 0.211 310 Q C 2.425 178.448 176.000 0.040 0.000 0.992 310 Q CA 1.883 57.763 55.803 0.129 0.000 0.889 310 Q CB -0.297 28.496 28.738 0.092 0.000 0.913 310 Q HN 0.392 nan 8.270 nan 0.000 0.422 311 R N -0.568 119.944 120.500 0.020 0.000 2.070 311 R HA -0.124 4.215 4.340 -0.002 0.000 0.233 311 R C 1.983 178.284 176.300 0.002 0.000 1.137 311 R CA 1.630 57.731 56.100 0.002 0.000 0.945 311 R CB -0.330 29.969 30.300 -0.002 0.000 0.845 311 R HN 0.204 nan 8.270 nan 0.000 0.430 312 V N 0.408 120.318 119.914 -0.006 0.000 2.490 312 V HA -0.320 3.799 4.120 -0.002 0.000 0.250 312 V C 2.518 178.608 176.094 -0.006 0.000 1.061 312 V CA 1.575 63.873 62.300 -0.003 0.000 1.064 312 V CB -0.383 31.443 31.823 0.005 0.000 0.670 312 V HN 0.544 nan 8.190 nan 0.000 0.461 313 C N 0.081 119.360 119.300 -0.035 0.000 2.440 313 C HA -0.181 4.278 4.460 -0.002 0.000 0.282 313 C C 2.536 177.559 174.990 0.055 0.000 1.223 313 C CA 1.138 60.174 59.018 0.029 0.000 1.744 313 C CB -1.094 26.685 27.740 0.065 0.000 2.061 313 C HN 0.589 nan 8.230 nan 0.000 0.456 314 D N 0.566 120.994 120.400 0.046 0.000 2.280 314 D HA -0.118 4.521 4.640 -0.002 0.000 0.206 314 D C 1.812 178.117 176.300 0.008 0.000 0.988 314 D CA 1.174 55.194 54.000 0.035 0.000 0.886 314 D CB -0.360 40.455 40.800 0.026 0.000 0.914 314 D HN 0.550 nan 8.370 nan 0.000 0.473 315 I N -0.266 120.304 120.570 -0.001 0.000 2.235 315 I HA -0.202 3.967 4.170 -0.002 0.000 0.241 315 I C 2.102 178.183 176.117 -0.059 0.000 1.085 315 I CA 0.275 61.560 61.300 -0.025 0.000 1.378 315 I CB -0.073 37.919 38.000 -0.014 0.000 1.076 315 I HN -0.022 nan 8.210 nan 0.000 0.415 316 L N 1.202 122.406 121.223 -0.031 0.000 1.994 316 L HA -0.223 4.115 4.340 -0.002 0.000 0.208 316 L C 2.492 179.295 176.870 -0.111 0.000 1.071 316 L CA 1.804 56.594 54.840 -0.083 0.000 0.745 316 L CB -1.075 41.033 42.059 0.082 0.000 0.892 316 L HN 0.202 nan 8.230 nan 0.000 0.431 317 K N -1.073 119.335 120.400 0.014 0.000 2.218 317 K HA -0.249 4.070 4.320 -0.002 0.000 0.205 317 K C 2.122 178.707 176.600 -0.025 0.000 1.046 317 K CA 1.261 57.572 56.287 0.040 0.000 0.933 317 K CB 0.050 32.603 32.500 0.089 0.000 0.728 317 K HN 0.271 nan 8.250 nan 0.000 0.454 318 Q N 1.297 121.060 119.800 -0.061 0.000 1.969 318 Q HA -0.133 4.205 4.340 -0.002 0.000 0.198 318 Q C 1.738 177.652 176.000 -0.143 0.000 0.978 318 Q CA 1.546 57.305 55.803 -0.073 0.000 0.830 318 Q CB -0.240 28.458 28.738 -0.067 0.000 0.896 318 Q HN 0.282 nan 8.270 nan 0.000 0.431 319 E N 0.241 120.297 120.200 -0.240 0.000 2.233 319 E HA -0.178 4.170 4.350 -0.002 0.000 0.199 319 E C 0.140 176.386 176.600 -0.590 0.000 1.004 319 E CA 1.036 57.183 56.400 -0.421 0.000 0.819 319 E CB -0.173 29.196 29.700 -0.552 0.000 0.738 319 E HN 0.508 nan 8.360 nan 0.000 0.478 320 H N -1.096 117.754 119.070 -0.366 0.000 2.423 320 H HA 0.148 4.703 4.556 -0.002 0.000 0.237 320 H C -1.851 173.363 175.328 -0.190 0.000 1.391 320 H CA -1.673 54.090 56.048 -0.475 0.000 1.453 320 H CB 1.310 30.282 29.762 -1.318 0.000 1.484 320 H HN -0.035 nan 8.280 nan 0.000 0.505 321 P HA -0.192 nan 4.420 nan 0.000 0.221 321 P C 0.762 178.125 177.300 0.104 0.000 1.145 321 P CA 1.085 64.216 63.100 0.051 0.000 0.795 321 P CB 0.312 32.031 31.700 0.032 0.000 0.775 322 E N -3.235 117.045 120.200 0.134 0.000 2.465 322 E HA 0.013 4.362 4.350 -0.002 0.000 0.191 322 E C 0.084 176.880 176.600 0.327 0.000 1.053 322 E CA -0.175 56.336 56.400 0.186 0.000 0.869 322 E CB -0.649 29.147 29.700 0.160 0.000 0.977 322 E HN 0.184 nan 8.360 nan 0.000 0.483 323 W N 1.157 122.494 121.300 0.062 0.000 2.253 323 W HA 0.694 5.353 4.660 -0.002 0.000 0.348 323 W C 0.942 177.493 176.519 0.055 0.000 1.229 323 W CA -0.888 56.479 57.345 0.036 0.000 1.335 323 W CB 0.873 30.365 29.460 0.054 0.000 1.165 323 W HN 0.039 nan 8.180 nan 0.000 0.631 324 G N 0.194 109.127 108.800 0.223 0.000 2.537 324 G HA2 0.238 4.197 3.960 -0.002 0.000 0.323 324 G HA3 0.238 4.197 3.960 -0.002 0.000 0.323 324 G C 0.150 175.150 174.900 0.167 0.000 1.207 324 G CA -0.264 44.925 45.100 0.147 0.000 0.976 324 G HN 0.454 nan 8.290 nan 0.000 0.487 325 D N -0.390 120.106 120.400 0.161 0.000 2.205 325 D HA -0.230 4.409 4.640 -0.002 0.000 0.190 325 D C 1.887 178.326 176.300 0.231 0.000 1.002 325 D CA 1.951 56.077 54.000 0.211 0.000 0.848 325 D CB 0.136 41.060 40.800 0.206 0.000 0.975 325 D HN 0.370 nan 8.370 nan 0.000 0.449 326 E N -0.409 119.884 120.200 0.155 0.000 2.219 326 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 326 E C 1.998 178.672 176.600 0.123 0.000 0.998 326 E CA 0.886 57.370 56.400 0.140 0.000 0.818 326 E CB -0.149 29.579 29.700 0.046 0.000 0.741 326 E HN 0.585 nan 8.360 nan 0.000 0.477 327 Q N 0.013 119.822 119.800 0.016 0.000 2.089 327 Q HA -0.044 4.295 4.340 -0.002 0.000 0.195 327 Q C 2.477 178.483 176.000 0.009 0.000 0.963 327 Q CA 0.308 56.004 55.803 -0.178 0.000 0.834 327 Q CB 0.091 28.464 28.738 -0.609 0.000 0.906 327 Q HN 0.213 nan 8.270 nan 0.000 0.452 328 L N 0.256 121.633 121.223 0.257 0.000 1.971 328 L HA -0.239 4.099 4.340 -0.002 0.000 0.215 328 L C 2.365 179.431 176.870 0.326 0.000 1.072 328 L CA 1.749 56.849 54.840 0.434 0.000 0.758 328 L CB -0.688 41.608 42.059 0.395 0.000 0.889 328 L HN 0.315 nan 8.230 nan 0.000 0.433 329 F N 0.661 120.738 119.950 0.212 0.000 2.015 329 F HA -0.337 4.189 4.527 -0.002 0.000 0.297 329 F C 2.830 178.726 175.800 0.159 0.000 1.141 329 F CA 1.886 60.028 58.000 0.236 0.000 1.192 329 F CB -0.427 38.696 39.000 0.204 0.000 0.957 329 F HN 0.079 nan 8.300 nan 0.000 0.491 330 Q N -0.078 119.964 119.800 0.403 0.000 2.217 330 Q HA -0.186 4.152 4.340 -0.002 0.000 0.209 330 Q C 2.136 178.202 176.000 0.109 0.000 0.988 330 Q CA 2.317 58.252 55.803 0.221 0.000 0.878 330 Q CB -1.160 27.675 28.738 0.161 0.000 0.909 330 Q HN 0.533 nan 8.270 nan 0.000 0.424 331 T N -0.080 114.558 114.554 0.140 0.000 2.851 331 T HA -0.015 4.333 4.350 -0.002 0.000 0.262 331 T C 2.158 176.988 174.700 0.216 0.000 1.043 331 T CA 1.062 63.298 62.100 0.226 0.000 1.140 331 T CB -0.096 69.014 68.868 0.404 0.000 0.872 331 T HN 0.162 nan 8.240 nan 0.000 0.446 332 S N 1.564 117.327 115.700 0.106 0.000 2.351 332 S HA -0.132 4.336 4.470 -0.002 0.000 0.220 332 S C 2.005 176.643 174.600 0.064 0.000 1.035 332 S CA 1.393 59.593 58.200 0.000 0.000 1.031 332 S CB -0.368 62.629 63.200 -0.338 0.000 0.928 332 S HN 0.533 nan 8.310 nan 0.000 0.433 333 K N 0.871 121.248 120.400 -0.039 0.000 2.228 333 K HA -0.135 4.183 4.320 -0.002 0.000 0.205 333 K C 1.841 178.506 176.600 0.109 0.000 1.045 333 K CA 1.088 57.343 56.287 -0.054 0.000 0.931 333 K CB -0.232 31.946 32.500 -0.537 0.000 0.727 333 K HN 0.310 nan 8.250 nan 0.000 0.458 334 L N 0.220 121.553 121.223 0.183 0.000 2.068 334 L HA -0.091 4.248 4.340 -0.002 0.000 0.204 334 L C 2.339 179.431 176.870 0.371 0.000 1.076 334 L CA 0.821 55.861 54.840 0.333 0.000 0.753 334 L CB -0.294 42.035 42.059 0.449 0.000 0.910 334 L HN 0.200 nan 8.230 nan 0.000 0.439 335 I N -0.318 120.450 120.570 0.331 0.000 2.127 335 I HA -0.332 3.837 4.170 -0.002 0.000 0.241 335 I C 2.440 178.672 176.117 0.191 0.000 1.075 335 I CA 1.181 62.600 61.300 0.198 0.000 1.334 335 I CB -0.339 37.777 38.000 0.193 0.000 1.040 335 I HN 0.188 nan 8.210 nan 0.000 0.405 336 L N 0.491 121.849 121.223 0.226 0.000 2.081 336 L HA -0.240 4.098 4.340 -0.002 0.000 0.212 336 L C 2.371 179.330 176.870 0.148 0.000 1.080 336 L CA 1.817 56.810 54.840 0.255 0.000 0.754 336 L CB -0.692 41.536 42.059 0.283 0.000 0.893 336 L HN 0.234 nan 8.230 nan 0.000 0.433 337 I N -1.263 119.393 120.570 0.143 0.000 2.439 337 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 337 I C 2.443 178.634 176.117 0.124 0.000 1.139 337 I CA 1.247 62.605 61.300 0.097 0.000 1.438 337 I CB -1.244 36.827 38.000 0.118 0.000 1.085 337 I HN 0.349 nan 8.210 nan 0.000 0.427 338 G N 0.739 109.645 108.800 0.176 0.000 2.418 338 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 338 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 338 G C 1.538 176.542 174.900 0.173 0.000 1.158 338 G CA 0.364 45.586 45.100 0.202 0.000 0.771 338 G HN 0.393 nan 8.290 nan 0.000 0.545 339 E N -0.085 120.232 120.200 0.195 0.000 2.017 339 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 339 E C 2.817 179.569 176.600 0.253 0.000 0.997 339 E CA 1.519 58.070 56.400 0.252 0.000 0.804 339 E CB -0.399 29.532 29.700 0.386 0.000 0.757 339 E HN 0.293 nan 8.360 nan 0.000 0.448 340 T N 1.795 116.512 114.554 0.272 0.000 2.624 340 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 340 T C 1.976 176.696 174.700 0.033 0.000 1.041 340 T CA 1.389 63.613 62.100 0.206 0.000 1.159 340 T CB -0.301 68.584 68.868 0.027 0.000 0.863 340 T HN 0.144 nan 8.240 nan 0.000 0.434 341 I N 0.637 121.137 120.570 -0.117 0.000 2.394 341 I HA -0.139 4.029 4.170 -0.002 0.000 0.251 341 I C 2.512 178.250 176.117 -0.632 0.000 1.136 341 I CA 0.990 62.045 61.300 -0.409 0.000 1.425 341 I CB -0.349 37.282 38.000 -0.614 0.000 1.079 341 I HN 0.147 nan 8.210 nan 0.000 0.425 342 K N 2.173 122.323 120.400 -0.417 0.000 1.985 342 K HA -0.128 4.190 4.320 -0.002 0.000 0.210 342 K C 1.872 178.452 176.600 -0.034 0.000 1.047 342 K CA 1.840 58.039 56.287 -0.147 0.000 0.932 342 K CB -0.495 32.081 32.500 0.127 0.000 0.716 342 K HN 0.221 nan 8.250 nan 0.000 0.439 343 I N 0.272 120.866 120.570 0.041 0.000 2.179 343 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 343 I C 2.107 178.231 176.117 0.011 0.000 1.088 343 I CA 1.076 62.425 61.300 0.082 0.000 1.357 343 I CB -0.300 37.820 38.000 0.201 0.000 1.051 343 I HN -0.042 nan 8.210 nan 0.000 0.409 344 V N 0.955 120.811 119.914 -0.096 0.000 2.568 344 V HA -0.264 3.855 4.120 -0.002 0.000 0.253 344 V C 2.157 178.185 176.094 -0.110 0.000 1.072 344 V CA 1.769 63.904 62.300 -0.275 0.000 1.084 344 V CB -0.328 31.115 31.823 -0.633 0.000 0.676 344 V HN 0.366 nan 8.190 nan 0.000 0.469 345 I N -0.910 119.613 120.570 -0.079 0.000 2.628 345 I HA -0.049 4.120 4.170 -0.002 0.000 0.255 345 I C 2.312 178.462 176.117 0.054 0.000 1.119 345 I CA 0.875 62.175 61.300 0.000 0.000 1.448 345 I CB -0.020 37.974 38.000 -0.010 0.000 1.133 345 I HN 0.286 nan 8.210 nan 0.000 0.438 346 E N 0.386 120.620 120.200 0.056 0.000 2.385 346 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 346 E C 0.642 177.298 176.600 0.092 0.000 1.013 346 E CA 0.608 57.047 56.400 0.065 0.000 0.866 346 E CB 0.353 30.093 29.700 0.067 0.000 0.832 346 E HN 0.473 nan 8.360 nan 0.000 0.500 347 D N -0.435 120.053 120.400 0.146 0.000 3.094 347 D HA -0.052 4.587 4.640 -0.002 0.000 0.267 347 D C 1.540 178.065 176.300 0.376 0.000 1.542 347 D CA 0.055 54.206 54.000 0.251 0.000 1.157 347 D CB -0.882 40.085 40.800 0.279 0.000 1.098 347 D HN -0.035 nan 8.370 nan 0.000 0.340 348 Y N 2.459 122.825 120.300 0.110 0.000 2.014 348 Y HA -0.292 4.257 4.550 -0.002 0.000 0.272 348 Y C 2.213 178.157 175.900 0.074 0.000 1.164 348 Y CA 1.805 59.803 58.100 -0.171 0.000 1.114 348 Y CB -0.647 37.511 38.460 -0.504 0.000 0.961 348 Y HN -0.183 nan 8.280 nan 0.000 0.489 349 V N 0.374 120.547 119.914 0.433 0.000 2.358 349 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 349 V C 2.351 178.527 176.094 0.137 0.000 1.047 349 V CA 2.070 64.556 62.300 0.311 0.000 1.035 349 V CB -0.859 31.101 31.823 0.229 0.000 0.658 349 V HN 0.490 nan 8.190 nan 0.000 0.452 350 Q N -0.077 119.794 119.800 0.119 0.000 2.077 350 Q HA -0.281 4.058 4.340 -0.002 0.000 0.206 350 Q C 2.284 178.320 176.000 0.061 0.000 0.989 350 Q CA 2.485 58.315 55.803 0.046 0.000 0.853 350 Q CB -0.532 28.247 28.738 0.068 0.000 0.907 350 Q HN 0.807 nan 8.270 nan 0.000 0.418 351 H N -0.408 118.699 119.070 0.063 0.000 2.253 351 H HA -0.138 4.416 4.556 -0.002 0.000 0.299 351 H C 1.857 177.175 175.328 -0.016 0.000 1.064 351 H CA 1.773 57.851 56.048 0.051 0.000 1.264 351 H CB -0.534 29.324 29.762 0.160 0.000 1.371 351 H HN 0.394 nan 8.280 nan 0.000 0.493 352 L N 1.729 123.120 121.223 0.279 0.000 2.283 352 L HA -0.198 4.141 4.340 -0.002 0.000 0.217 352 L C 2.832 179.686 176.870 -0.028 0.000 1.104 352 L CA 2.056 56.994 54.840 0.162 0.000 0.772 352 L CB -1.003 41.264 42.059 0.346 0.000 0.899 352 L HN 0.528 nan 8.230 nan 0.000 0.439 353 S N -1.049 114.564 115.700 -0.145 0.000 2.371 353 S HA 0.172 4.640 4.470 -0.002 0.000 0.221 353 S C 1.416 175.886 174.600 -0.217 0.000 1.036 353 S CA 0.402 58.361 58.200 -0.402 0.000 0.965 353 S CB -0.528 62.047 63.200 -1.042 0.000 0.845 353 S HN 0.815 nan 8.310 nan 0.000 0.475 354 G N 0.790 109.497 108.800 -0.154 0.000 2.417 354 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.291 354 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.291 354 G C -0.074 174.897 174.900 0.118 0.000 1.094 354 G CA 0.332 45.386 45.100 -0.076 0.000 1.146 354 G HN 0.458 nan 8.290 nan 0.000 0.519 355 Y N -1.057 119.118 120.300 -0.209 0.000 2.524 355 Y HA 0.211 4.759 4.550 -0.002 0.000 0.270 355 Y C 2.076 177.786 175.900 -0.316 0.000 1.094 355 Y CA 0.829 58.763 58.100 -0.277 0.000 1.276 355 Y CB -0.122 38.222 38.460 -0.194 0.000 1.130 355 Y HN 0.812 nan 8.280 nan 0.000 0.536 356 H N -3.447 115.554 119.070 -0.115 0.000 4.829 356 H HA -0.270 4.284 4.556 -0.002 0.000 0.080 356 H C 0.188 175.427 175.328 -0.149 0.000 0.582 356 H CA 0.660 56.616 56.048 -0.154 0.000 1.075 356 H CB -1.576 28.051 29.762 -0.226 0.000 0.466 356 H HN 0.161 nan 8.280 nan 0.000 0.746 357 F N 4.332 124.018 119.950 -0.440 0.000 2.438 357 F HA 0.339 4.865 4.527 -0.002 0.000 0.356 357 F C 0.194 175.960 175.800 -0.057 0.000 1.099 357 F CA -0.339 57.453 58.000 -0.347 0.000 1.185 357 F CB 0.553 39.071 39.000 -0.804 0.000 1.115 357 F HN -0.097 nan 8.300 nan 0.000 0.526 358 K N 7.584 127.549 120.400 -0.725 0.000 2.316 358 K HA 0.287 4.606 4.320 -0.002 0.000 0.289 358 K C -0.422 175.624 176.600 -0.925 0.000 1.070 358 K CA -0.310 55.618 56.287 -0.599 0.000 0.928 358 K CB 0.626 32.956 32.500 -0.285 0.000 1.039 358 K HN 0.653 nan 8.250 nan 0.000 0.480 359 L N 3.141 124.070 121.223 -0.489 0.000 2.461 359 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 359 L C 0.394 177.185 176.870 -0.133 0.000 1.197 359 L CA 0.271 54.965 54.840 -0.243 0.000 0.836 359 L CB 0.378 42.410 42.059 -0.044 0.000 1.105 359 L HN 0.558 nan 8.230 nan 0.000 0.477 360 K N 2.102 122.489 120.400 -0.021 0.000 2.426 360 K HA 0.355 4.673 4.320 -0.002 0.000 0.251 360 K C -1.493 175.186 176.600 0.131 0.000 0.941 360 K CA -0.716 55.596 56.287 0.041 0.000 0.808 360 K CB 1.826 34.340 32.500 0.024 0.000 1.265 360 K HN 0.315 nan 8.250 nan 0.000 0.432 361 F N 4.075 124.011 119.950 -0.023 0.000 2.303 361 F HA 0.343 4.869 4.527 -0.002 0.000 0.368 361 F C -1.141 174.622 175.800 -0.061 0.000 1.105 361 F CA -0.973 56.999 58.000 -0.047 0.000 1.153 361 F CB 0.552 39.533 39.000 -0.031 0.000 1.362 361 F HN 0.486 nan 8.300 nan 0.000 0.511 362 D N 8.013 128.189 120.400 -0.373 0.000 2.346 362 D HA 0.380 5.019 4.640 -0.002 0.000 0.255 362 D C -2.099 173.861 176.300 -0.566 0.000 1.276 362 D CA -2.238 51.478 54.000 -0.474 0.000 0.941 362 D CB 1.802 42.488 40.800 -0.190 0.000 1.199 362 D HN 0.177 nan 8.370 nan 0.000 0.537 363 P HA -0.204 nan 4.420 nan 0.000 0.219 363 P C 0.660 177.446 177.300 -0.856 0.000 1.147 363 P CA 1.224 63.823 63.100 -0.836 0.000 0.821 363 P CB 0.308 31.176 31.700 -1.386 0.000 0.771 364 E N -0.831 118.802 120.200 -0.944 0.000 2.208 364 E HA -0.074 4.274 4.350 -0.002 0.000 0.193 364 E C 1.834 178.168 176.600 -0.444 0.000 0.988 364 E CA 0.605 56.342 56.400 -1.106 0.000 0.828 364 E CB -0.560 28.777 29.700 -0.604 0.000 0.763 364 E HN 0.327 nan 8.360 nan 0.000 0.478 365 L N 0.661 121.719 121.223 -0.275 0.000 2.261 365 L HA -0.186 4.153 4.340 -0.002 0.000 0.216 365 L C 2.185 179.012 176.870 -0.071 0.000 1.114 365 L CA 0.904 55.679 54.840 -0.109 0.000 0.777 365 L CB -0.348 41.667 42.059 -0.072 0.000 0.910 365 L HN 0.161 nan 8.230 nan 0.000 0.440 366 L N -2.330 118.821 121.223 -0.119 0.000 2.513 366 L HA 0.032 4.371 4.340 -0.002 0.000 0.222 366 L C 2.074 179.095 176.870 0.251 0.000 1.096 366 L CA -0.172 54.651 54.840 -0.028 0.000 0.857 366 L CB -0.234 41.655 42.059 -0.283 0.000 1.026 366 L HN 0.106 nan 8.230 nan 0.000 0.469 367 F N 1.864 121.874 119.950 0.101 0.000 2.323 367 F HA -0.226 4.300 4.527 -0.002 0.000 0.301 367 F C 1.690 177.568 175.800 0.130 0.000 1.060 367 F CA 0.838 58.927 58.000 0.147 0.000 1.398 367 F CB -0.806 38.278 39.000 0.140 0.000 1.075 367 F HN 0.411 nan 8.300 nan 0.000 0.540 368 N N -0.540 118.332 118.700 0.286 0.000 2.480 368 N HA 0.075 4.814 4.740 -0.002 0.000 0.281 368 N C -0.535 175.074 175.510 0.165 0.000 1.381 368 N CA -0.081 53.089 53.050 0.200 0.000 0.903 368 N CB 0.269 38.855 38.487 0.165 0.000 1.274 368 N HN 0.144 nan 8.380 nan 0.000 0.505 369 Q N 0.066 119.978 119.800 0.188 0.000 2.456 369 Q HA 0.317 4.656 4.340 -0.002 0.000 0.283 369 Q C -0.650 175.475 176.000 0.209 0.000 1.084 369 Q CA -0.491 55.412 55.803 0.167 0.000 0.801 369 Q CB 1.801 30.620 28.738 0.136 0.000 1.434 369 Q HN 0.274 nan 8.270 nan 0.000 0.419 370 Q N 1.074 120.985 119.800 0.186 0.000 2.293 370 Q HA 0.502 4.840 4.340 -0.002 0.000 0.263 370 Q C -1.039 175.127 176.000 0.277 0.000 1.002 370 Q CA 0.263 56.180 55.803 0.190 0.000 0.910 370 Q CB 0.430 29.247 28.738 0.133 0.000 1.185 370 Q HN 0.438 nan 8.270 nan 0.000 0.401 371 F N 1.852 121.842 119.950 0.068 0.000 2.749 371 F HA 0.122 4.647 4.527 -0.002 0.000 0.339 371 F C -1.424 174.365 175.800 -0.020 0.000 1.211 371 F CA -0.844 57.146 58.000 -0.018 0.000 1.099 371 F CB 1.480 40.420 39.000 -0.099 0.000 1.359 371 F HN 0.320 nan 8.300 nan 0.000 0.549 372 Q N 5.787 125.208 119.800 -0.632 0.000 2.296 372 Q HA 0.106 4.444 4.340 -0.002 0.000 0.263 372 Q C -0.737 174.853 176.000 -0.683 0.000 1.026 372 Q CA 0.147 55.682 55.803 -0.446 0.000 0.912 372 Q CB 0.535 29.083 28.738 -0.316 0.000 1.198 372 Q HN 0.721 nan 8.270 nan 0.000 0.407 373 Y N 2.101 122.247 120.300 -0.257 0.000 2.976 373 Y HA 0.012 4.561 4.550 -0.002 0.000 0.389 373 Y C 0.866 176.696 175.900 -0.117 0.000 1.072 373 Y CA -0.131 57.896 58.100 -0.121 0.000 1.809 373 Y CB 0.191 38.688 38.460 0.062 0.000 1.736 373 Y HN 0.435 nan 8.280 nan 0.000 0.471 374 Q N -0.398 119.339 119.800 -0.105 0.000 2.484 374 Q HA 0.595 4.933 4.340 -0.002 0.000 0.285 374 Q C -1.608 174.311 176.000 -0.136 0.000 1.097 374 Q CA -1.305 54.449 55.803 -0.082 0.000 0.802 374 Q CB 2.677 31.380 28.738 -0.059 0.000 1.444 374 Q HN 0.249 nan 8.270 nan 0.000 0.429 375 N N -0.351 118.278 118.700 -0.117 0.000 2.504 375 N HA 0.484 5.222 4.740 -0.002 0.000 0.268 375 N C -2.213 173.245 175.510 -0.086 0.000 1.184 375 N CA -0.498 52.476 53.050 -0.125 0.000 0.875 375 N CB 2.290 40.682 38.487 -0.159 0.000 1.630 375 N HN 0.618 nan 8.380 nan 0.000 0.486 376 R N 2.572 123.045 120.500 -0.044 0.000 2.502 376 R HA 0.485 4.823 4.340 -0.002 0.000 0.298 376 R C -0.763 175.579 176.300 0.070 0.000 1.018 376 R CA -0.691 55.498 56.100 0.148 0.000 0.899 376 R CB 0.479 30.801 30.300 0.036 0.000 1.181 376 R HN 0.640 nan 8.270 nan 0.000 0.444 377 I N 1.724 122.298 120.570 0.006 0.000 2.618 377 I HA 0.435 4.603 4.170 -0.002 0.000 0.284 377 I C 0.063 176.224 176.117 0.074 0.000 1.146 377 I CA -0.292 60.969 61.300 -0.065 0.000 1.425 377 I CB 1.171 39.157 38.000 -0.022 0.000 1.383 377 I HN 0.615 nan 8.210 nan 0.000 0.562 378 A N 4.741 127.514 122.820 -0.079 0.000 2.310 378 A HA 0.454 4.772 4.320 -0.002 0.000 0.299 378 A C 1.233 178.780 177.584 -0.061 0.000 1.147 378 A CA -0.149 51.830 52.037 -0.098 0.000 0.818 378 A CB 0.901 19.667 19.000 -0.390 0.000 1.096 378 A HN 0.945 nan 8.150 nan 0.000 0.495 379 S N 1.724 117.387 115.700 -0.062 0.000 2.383 379 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 379 S C 1.341 175.900 174.600 -0.069 0.000 1.030 379 S CA 1.797 59.850 58.200 -0.244 0.000 1.002 379 S CB -0.501 62.625 63.200 -0.122 0.000 0.829 379 S HN 0.794 nan 8.310 nan 0.000 0.467 380 E N 1.061 121.308 120.200 0.077 0.000 2.070 380 E HA -0.119 4.230 4.350 -0.002 0.000 0.197 380 E C 1.642 178.373 176.600 0.219 0.000 1.004 380 E CA 1.385 57.920 56.400 0.226 0.000 0.805 380 E CB -0.509 29.415 29.700 0.375 0.000 0.744 380 E HN 0.536 nan 8.360 nan 0.000 0.451 381 F N 1.700 121.562 119.950 -0.147 0.000 2.126 381 F HA -0.211 4.314 4.527 -0.002 0.000 0.299 381 F C 2.005 177.735 175.800 -0.117 0.000 1.096 381 F CA 1.607 59.618 58.000 0.018 0.000 1.255 381 F CB -0.423 38.474 39.000 -0.173 0.000 0.997 381 F HN 0.054 nan 8.300 nan 0.000 0.479 382 N N -0.947 117.531 118.700 -0.369 0.000 2.104 382 N HA -0.199 4.540 4.740 -0.002 0.000 0.190 382 N C 1.732 176.786 175.510 -0.759 0.000 1.024 382 N CA 1.894 54.186 53.050 -1.264 0.000 0.853 382 N CB -0.159 37.734 38.487 -0.990 0.000 1.008 382 N HN 0.292 nan 8.380 nan 0.000 0.424 383 T N 1.884 116.288 114.554 -0.250 0.000 2.639 383 T HA -0.115 4.234 4.350 -0.002 0.000 0.261 383 T C 1.871 176.638 174.700 0.111 0.000 1.053 383 T CA 1.524 63.626 62.100 0.003 0.000 1.158 383 T CB -0.314 68.490 68.868 -0.106 0.000 0.863 383 T HN 0.373 nan 8.240 nan 0.000 0.413 384 L N -0.846 120.412 121.223 0.059 0.000 2.447 384 L HA 0.055 4.394 4.340 -0.002 0.000 0.225 384 L C 1.579 178.447 176.870 -0.005 0.000 1.148 384 L CA 1.509 56.405 54.840 0.094 0.000 0.808 384 L CB -1.176 40.939 42.059 0.093 0.000 0.928 384 L HN 0.183 nan 8.230 nan 0.000 0.448 385 Y N -0.611 119.431 120.300 -0.431 0.000 2.493 385 Y HA 0.191 4.740 4.550 -0.002 0.000 0.275 385 Y C 0.476 175.915 175.900 -0.769 0.000 1.183 385 Y CA -0.336 57.219 58.100 -0.909 0.000 1.258 385 Y CB -0.335 37.520 38.460 -1.010 0.000 1.108 385 Y HN 0.288 nan 8.280 nan 0.000 0.521 386 H N -0.745 118.233 119.070 -0.153 0.000 2.855 386 H HA 0.019 4.574 4.556 -0.002 0.000 0.238 386 H C -0.619 174.797 175.328 0.146 0.000 1.847 386 H CA -0.188 55.792 56.048 -0.113 0.000 1.368 386 H CB -0.518 29.220 29.762 -0.040 0.000 1.758 386 H HN 0.242 nan 8.280 nan 0.000 0.546 387 W N 1.369 122.614 121.300 -0.092 0.000 2.136 387 W HA 0.121 4.780 4.660 -0.002 0.000 0.436 387 W C 0.516 177.072 176.519 0.062 0.000 0.624 387 W CA -0.648 56.708 57.345 0.019 0.000 2.276 387 W CB -1.329 28.169 29.460 0.064 0.000 1.277 387 W HN 0.735 nan 8.180 nan 0.000 0.595 388 H N 0.595 119.910 119.070 0.409 0.000 2.456 388 H HA -0.125 4.429 4.556 -0.002 0.000 0.296 388 H C -0.454 175.021 175.328 0.244 0.000 1.079 388 H CA 1.222 57.459 56.048 0.314 0.000 1.322 388 H CB -0.909 29.036 29.762 0.306 0.000 1.388 388 H HN 0.005 nan 8.280 nan 0.000 0.538 389 P HA -0.163 nan 4.420 nan 0.000 0.220 389 P C 1.109 178.470 177.300 0.102 0.000 1.144 389 P CA 1.116 64.294 63.100 0.130 0.000 0.800 389 P CB -0.012 31.707 31.700 0.032 0.000 0.772 390 L N -1.932 119.388 121.223 0.162 0.000 2.131 390 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 390 L C 1.177 178.139 176.870 0.155 0.000 1.092 390 L CA 0.468 55.388 54.840 0.132 0.000 0.759 390 L CB -0.742 41.447 42.059 0.217 0.000 0.903 390 L HN 0.011 nan 8.230 nan 0.000 0.435 391 L N 1.269 122.622 121.223 0.218 0.000 2.490 391 L HA 0.061 4.400 4.340 -0.002 0.000 0.274 391 L C -1.617 175.392 176.870 0.232 0.000 1.201 391 L CA -1.093 53.890 54.840 0.239 0.000 0.869 391 L CB 0.084 42.391 42.059 0.412 0.000 1.123 391 L HN -0.078 nan 8.230 nan 0.000 0.484 392 P HA 0.199 nan 4.420 nan 0.000 0.346 392 P C -0.520 176.680 177.300 -0.166 0.000 1.325 392 P CA -0.126 62.920 63.100 -0.090 0.000 0.803 392 P CB 1.269 32.723 31.700 -0.410 0.000 1.856 393 D N -1.903 118.292 120.400 -0.341 0.000 2.473 393 D HA 0.091 4.730 4.640 -0.002 0.000 0.230 393 D C 0.230 176.324 176.300 -0.344 0.000 1.097 393 D CA 0.898 54.705 54.000 -0.322 0.000 0.861 393 D CB 0.538 41.185 40.800 -0.255 0.000 1.114 393 D HN 0.412 nan 8.370 nan 0.000 0.500 394 T N -1.109 113.188 114.554 -0.429 0.000 2.906 394 T HA 0.600 4.949 4.350 -0.002 0.000 0.295 394 T C -0.765 173.605 174.700 -0.549 0.000 1.061 394 T CA -0.751 61.131 62.100 -0.364 0.000 1.000 394 T CB 1.652 70.394 68.868 -0.211 0.000 1.103 394 T HN -0.256 nan 8.240 nan 0.000 0.486 395 F N 1.644 121.482 119.950 -0.186 0.000 2.361 395 F HA 0.417 4.942 4.527 -0.002 0.000 0.364 395 F C 0.472 176.197 175.800 -0.126 0.000 1.117 395 F CA -1.057 56.730 58.000 -0.355 0.000 1.071 395 F CB 0.921 39.234 39.000 -1.144 0.000 1.188 395 F HN 0.564 nan 8.300 nan 0.000 0.464 396 N N 4.767 123.507 118.700 0.066 0.000 2.527 396 N HA 0.439 5.178 4.740 -0.002 0.000 0.236 396 N C -1.098 174.446 175.510 0.056 0.000 0.999 396 N CA -0.441 52.635 53.050 0.044 0.000 0.935 396 N CB 1.061 39.533 38.487 -0.025 0.000 1.132 396 N HN 0.389 nan 8.380 nan 0.000 0.511 397 I N 1.853 122.410 120.570 -0.022 0.000 2.287 397 I HA 0.005 4.174 4.170 -0.002 0.000 0.290 397 I C 0.445 176.500 176.117 -0.104 0.000 1.069 397 I CA -0.343 60.800 61.300 -0.262 0.000 1.237 397 I CB 0.460 38.036 38.000 -0.707 0.000 1.418 397 I HN 0.479 nan 8.210 nan 0.000 0.481 398 E N 5.063 125.241 120.200 -0.036 0.000 0.804 398 E HA -0.307 4.042 4.350 -0.002 0.000 0.289 398 E C 0.014 176.666 176.600 0.086 0.000 0.679 398 E CA 1.073 57.494 56.400 0.035 0.000 1.015 398 E CB -0.277 29.451 29.700 0.047 0.000 0.772 398 E HN 0.704 nan 8.360 nan 0.000 0.308 399 D N 0.241 120.668 120.400 0.045 0.000 1.599 399 D HA -0.125 4.513 4.640 -0.002 0.000 0.253 399 D C -0.661 175.631 176.300 -0.013 0.000 0.761 399 D CA 1.266 55.289 54.000 0.039 0.000 1.181 399 D CB -0.540 40.309 40.800 0.082 0.000 1.455 399 D HN 0.485 nan 8.370 nan 0.000 0.777 400 Q N 0.734 120.508 119.800 -0.043 0.000 2.445 400 Q HA 0.699 5.038 4.340 -0.002 0.000 0.281 400 Q C -0.671 175.179 176.000 -0.250 0.000 1.101 400 Q CA -0.537 55.130 55.803 -0.226 0.000 0.833 400 Q CB 2.050 30.502 28.738 -0.477 0.000 1.416 400 Q HN 0.161 nan 8.270 nan 0.000 0.451 401 E N 0.775 120.781 120.200 -0.324 0.000 2.224 401 E HA 0.467 4.815 4.350 -0.002 0.000 0.265 401 E C -1.359 175.108 176.600 -0.221 0.000 0.878 401 E CA -0.406 55.885 56.400 -0.183 0.000 0.759 401 E CB 1.554 31.168 29.700 -0.144 0.000 1.164 401 E HN 0.393 nan 8.360 nan 0.000 0.414 402 Y N 0.460 120.750 120.300 -0.018 0.000 2.509 402 Y HA 0.264 4.813 4.550 -0.002 0.000 0.341 402 Y C 0.827 176.774 175.900 0.077 0.000 1.038 402 Y CA -0.815 57.327 58.100 0.069 0.000 1.089 402 Y CB 1.812 40.378 38.460 0.176 0.000 1.241 402 Y HN 0.476 nan 8.280 nan 0.000 0.468 403 S N 0.473 116.352 115.700 0.298 0.000 2.681 403 S HA 0.271 4.740 4.470 -0.002 0.000 0.270 403 S C 0.619 175.521 174.600 0.504 0.000 1.209 403 S CA -0.511 57.847 58.200 0.262 0.000 0.988 403 S CB 0.438 63.737 63.200 0.166 0.000 1.006 403 S HN 0.492 nan 8.310 nan 0.000 0.558 404 F N 1.420 121.478 119.950 0.180 0.000 2.095 404 F HA 0.022 4.547 4.527 -0.002 0.000 0.298 404 F C 2.166 178.073 175.800 0.178 0.000 1.104 404 F CA 1.338 59.509 58.000 0.285 0.000 1.232 404 F CB -1.230 37.884 39.000 0.189 0.000 0.987 404 F HN 0.534 nan 8.300 nan 0.000 0.475 405 K N -0.003 120.588 120.400 0.319 0.000 2.442 405 K HA -0.168 4.151 4.320 -0.002 0.000 0.199 405 K C 1.581 178.268 176.600 0.145 0.000 1.044 405 K CA 1.037 57.424 56.287 0.166 0.000 0.941 405 K CB -0.416 32.164 32.500 0.132 0.000 0.759 405 K HN 0.430 nan 8.250 nan 0.000 0.472 406 Q N -1.882 118.061 119.800 0.239 0.000 2.353 406 Q HA 0.172 4.511 4.340 -0.002 0.000 0.240 406 Q C 1.084 177.222 176.000 0.230 0.000 0.868 406 Q CA -0.076 55.877 55.803 0.251 0.000 0.944 406 Q CB 0.161 29.136 28.738 0.394 0.000 1.104 406 Q HN 0.178 nan 8.270 nan 0.000 0.531 407 F N 1.524 121.500 119.950 0.044 0.000 2.123 407 F HA 0.110 4.635 4.527 -0.002 0.000 0.289 407 F C 0.682 176.354 175.800 -0.213 0.000 1.099 407 F CA 0.208 58.144 58.000 -0.106 0.000 1.234 407 F CB -0.078 38.898 39.000 -0.039 0.000 1.034 407 F HN -0.111 nan 8.300 nan 0.000 0.479 408 L N 2.008 123.125 121.223 -0.176 0.000 2.653 408 L HA -0.194 4.145 4.340 -0.002 0.000 0.288 408 L C -0.156 176.320 176.870 -0.657 0.000 1.243 408 L CA 0.187 54.706 54.840 -0.535 0.000 0.906 408 L CB -1.004 40.581 42.059 -0.790 0.000 1.154 408 L HN 0.487 nan 8.230 nan 0.000 0.498 409 Y N 1.335 121.607 120.300 -0.047 0.000 3.108 409 Y HA -0.273 4.276 4.550 -0.002 0.000 0.208 409 Y C 0.102 175.983 175.900 -0.031 0.000 1.245 409 Y CA 0.221 58.322 58.100 0.001 0.000 1.171 409 Y CB -2.247 36.266 38.460 0.088 0.000 1.331 409 Y HN 0.708 nan 8.280 nan 0.000 0.534 410 N N 1.369 120.013 118.700 -0.093 0.000 2.690 410 N HA 0.191 4.930 4.740 -0.002 0.000 0.255 410 N C 0.583 175.942 175.510 -0.251 0.000 1.195 410 N CA -0.199 52.772 53.050 -0.131 0.000 0.790 410 N CB 0.237 38.655 38.487 -0.115 0.000 1.216 410 N HN 0.516 nan 8.380 nan 0.000 0.528 411 N N 1.067 119.598 118.700 -0.282 0.000 2.142 411 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 411 N C 0.926 176.254 175.510 -0.304 0.000 1.023 411 N CA 1.720 54.525 53.050 -0.409 0.000 0.852 411 N CB -0.036 38.039 38.487 -0.686 0.000 0.998 411 N HN 0.223 nan 8.380 nan 0.000 0.424 412 S N 0.915 116.486 115.700 -0.214 0.000 2.399 412 S HA -0.243 4.226 4.470 -0.002 0.000 0.235 412 S C 1.866 176.449 174.600 -0.028 0.000 1.063 412 S CA 1.640 59.772 58.200 -0.113 0.000 1.070 412 S CB -0.782 62.387 63.200 -0.053 0.000 0.904 412 S HN 0.401 nan 8.310 nan 0.000 0.456 413 I N 1.018 121.568 120.570 -0.032 0.000 2.091 413 I HA -0.245 3.924 4.170 -0.002 0.000 0.239 413 I C 2.468 178.743 176.117 0.263 0.000 1.061 413 I CA 1.472 62.823 61.300 0.086 0.000 1.317 413 I CB -0.532 37.368 38.000 -0.167 0.000 1.031 413 I HN 0.245 nan 8.210 nan 0.000 0.401 414 L N 0.651 121.891 121.223 0.029 0.000 2.012 414 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 414 L C 2.277 179.059 176.870 -0.146 0.000 1.073 414 L CA 1.851 56.512 54.840 -0.299 0.000 0.748 414 L CB -0.471 41.251 42.059 -0.562 0.000 0.891 414 L HN 0.167 nan 8.230 nan 0.000 0.431 415 L N -0.826 120.303 121.223 -0.156 0.000 2.217 415 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 415 L C 2.502 179.355 176.870 -0.028 0.000 1.107 415 L CA 1.107 55.843 54.840 -0.174 0.000 0.783 415 L CB -0.483 41.434 42.059 -0.236 0.000 0.919 415 L HN 0.445 nan 8.230 nan 0.000 0.442 416 E N -0.614 119.622 120.200 0.059 0.000 2.318 416 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 416 E C 1.421 178.035 176.600 0.023 0.000 0.998 416 E CA 0.775 57.208 56.400 0.055 0.000 0.859 416 E CB 0.326 30.082 29.700 0.093 0.000 0.812 416 E HN 0.575 nan 8.360 nan 0.000 0.492 417 H N -1.146 118.028 119.070 0.175 0.000 2.654 417 H HA 0.279 4.834 4.556 -0.002 0.000 0.264 417 H C 0.607 176.070 175.328 0.225 0.000 0.954 417 H CA 0.637 56.831 56.048 0.243 0.000 1.199 417 H CB 1.045 31.033 29.762 0.378 0.000 1.446 417 H HN 0.228 nan 8.280 nan 0.000 0.516 418 G N 0.118 109.063 108.800 0.242 0.000 2.787 418 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.685 418 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.685 418 G C 0.191 175.159 174.900 0.114 0.000 1.437 418 G CA -0.180 45.013 45.100 0.156 0.000 0.872 418 G HN 0.166 nan 8.290 nan 0.000 0.566 419 L N 1.265 122.497 121.223 0.014 0.000 2.270 419 L HA 0.110 4.449 4.340 -0.002 0.000 0.210 419 L C 3.102 180.000 176.870 0.047 0.000 1.104 419 L CA 2.602 57.415 54.840 -0.045 0.000 0.804 419 L CB -0.787 41.200 42.059 -0.121 0.000 0.937 419 L HN 0.848 nan 8.230 nan 0.000 0.450 420 T N -2.278 112.307 114.554 0.052 0.000 2.668 420 T HA -0.222 4.126 4.350 -0.002 0.000 0.262 420 T C 1.451 176.197 174.700 0.076 0.000 1.045 420 T CA 0.749 62.877 62.100 0.045 0.000 1.152 420 T CB -0.305 68.584 68.868 0.035 0.000 0.864 420 T HN 0.040 nan 8.240 nan 0.000 0.419 421 Q N 0.246 120.115 119.800 0.115 0.000 2.945 421 Q HA 0.371 4.710 4.340 -0.002 0.000 0.323 421 Q C -0.294 175.790 176.000 0.140 0.000 1.188 421 Q CA -0.184 55.690 55.803 0.118 0.000 0.929 421 Q CB -0.954 27.871 28.738 0.144 0.000 1.531 421 Q HN 0.601 nan 8.270 nan 0.000 0.444 422 F N -1.973 117.892 119.950 -0.142 0.000 2.532 422 F HA 0.080 4.606 4.527 -0.002 0.000 0.372 422 F C 1.079 176.629 175.800 -0.417 0.000 0.806 422 F CA 0.108 57.892 58.000 -0.360 0.000 0.992 422 F CB 0.557 39.376 39.000 -0.302 0.000 0.990 422 F HN 0.071 nan 8.300 nan 0.000 0.632 423 V N 0.382 120.299 119.914 0.005 0.000 2.535 423 V HA -0.132 3.986 4.120 -0.002 0.000 0.246 423 V C 1.875 177.982 176.094 0.021 0.000 1.045 423 V CA 2.092 64.392 62.300 0.001 0.000 1.058 423 V CB -0.151 31.666 31.823 -0.009 0.000 0.689 423 V HN 0.251 nan 8.190 nan 0.000 0.461 424 E N 0.268 120.481 120.200 0.021 0.000 2.031 424 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 424 E C 2.360 178.995 176.600 0.058 0.000 0.994 424 E CA 1.758 58.188 56.400 0.050 0.000 0.800 424 E CB -0.203 29.529 29.700 0.052 0.000 0.752 424 E HN 0.546 nan 8.360 nan 0.000 0.447 425 S N 0.571 116.271 115.700 -0.001 0.000 2.382 425 S HA -0.122 4.346 4.470 -0.002 0.000 0.228 425 S C 1.649 176.373 174.600 0.207 0.000 1.027 425 S CA 0.910 59.123 58.200 0.021 0.000 0.991 425 S CB -0.207 62.917 63.200 -0.128 0.000 0.823 425 S HN 0.178 nan 8.310 nan 0.000 0.469 426 F N 2.100 122.063 119.950 0.022 0.000 2.367 426 F HA 0.075 4.600 4.527 -0.002 0.000 0.298 426 F C 2.643 178.486 175.800 0.072 0.000 1.094 426 F CA 0.195 58.236 58.000 0.068 0.000 1.409 426 F CB -1.791 37.291 39.000 0.137 0.000 1.064 426 F HN 0.139 nan 8.300 nan 0.000 0.528 427 T N -0.033 114.659 114.554 0.230 0.000 2.833 427 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 427 T C 0.812 175.598 174.700 0.143 0.000 1.054 427 T CA 1.084 63.266 62.100 0.136 0.000 1.135 427 T CB -0.218 68.693 68.868 0.071 0.000 0.869 427 T HN -0.084 nan 8.240 nan 0.000 0.466 428 R N 1.777 122.363 120.500 0.143 0.000 2.332 428 R HA 0.520 4.858 4.340 -0.002 0.000 0.306 428 R C -0.425 175.928 176.300 0.089 0.000 1.117 428 R CA -0.176 55.987 56.100 0.107 0.000 1.108 428 R CB 0.446 30.801 30.300 0.091 0.000 1.126 428 R HN 0.227 nan 8.270 nan 0.000 0.548 429 Q N 2.618 122.456 119.800 0.064 0.000 3.943 429 Q HA 0.108 4.447 4.340 -0.002 0.000 0.143 429 Q C -1.008 174.988 176.000 -0.008 0.000 0.840 429 Q CA -0.120 55.692 55.803 0.016 0.000 1.000 429 Q CB 0.545 29.300 28.738 0.028 0.000 1.524 429 Q HN 0.680 nan 8.270 nan 0.000 0.534 430 I N 1.762 122.333 120.570 0.003 0.000 3.055 430 I HA 0.050 4.219 4.170 -0.002 0.000 0.308 430 I C -0.003 176.154 176.117 0.067 0.000 1.224 430 I CA 1.083 62.398 61.300 0.027 0.000 1.443 430 I CB 0.556 38.590 38.000 0.056 0.000 1.318 430 I HN 0.669 nan 8.210 nan 0.000 0.577 431 A N 5.673 128.533 122.820 0.065 0.000 2.350 431 A HA 0.714 5.033 4.320 -0.002 0.000 0.318 431 A C 0.074 177.717 177.584 0.099 0.000 1.132 431 A CA -0.096 52.008 52.037 0.112 0.000 0.811 431 A CB 0.990 19.992 19.000 0.004 0.000 1.313 431 A HN 0.881 nan 8.150 nan 0.000 0.454 432 G N -0.055 108.790 108.800 0.074 0.000 2.544 432 G HA2 0.413 4.372 3.960 -0.002 0.000 0.242 432 G HA3 0.413 4.372 3.960 -0.002 0.000 0.242 432 G C 0.269 174.997 174.900 -0.286 0.000 1.247 432 G CA -0.376 44.542 45.100 -0.303 0.000 0.840 432 G HN 0.881 nan 8.290 nan 0.000 0.578 433 R N 0.682 120.963 120.500 -0.365 0.000 2.643 433 R HA 0.213 4.552 4.340 -0.002 0.000 0.270 433 R C 0.938 177.067 176.300 -0.284 0.000 1.061 433 R CA -0.452 55.444 56.100 -0.339 0.000 1.107 433 R CB 0.757 30.869 30.300 -0.313 0.000 0.999 433 R HN 0.272 nan 8.270 nan 0.000 0.460 434 V N 3.110 122.840 119.914 -0.307 0.000 2.490 434 V HA 0.110 4.229 4.120 -0.002 0.000 0.238 434 V C 0.996 177.011 176.094 -0.133 0.000 1.056 434 V CA 1.352 63.535 62.300 -0.194 0.000 1.075 434 V CB -0.440 31.244 31.823 -0.232 0.000 0.746 434 V HN 0.908 nan 8.190 nan 0.000 0.479 435 A N -0.595 122.152 122.820 -0.122 0.000 2.267 435 A HA 0.566 4.885 4.320 -0.002 0.000 0.271 435 A C 1.493 179.005 177.584 -0.121 0.000 1.131 435 A CA 0.705 52.694 52.037 -0.080 0.000 0.818 435 A CB -0.185 18.802 19.000 -0.023 0.000 1.118 435 A HN 1.202 nan 8.150 nan 0.000 0.501 436 G N -1.728 107.011 108.800 -0.101 0.000 3.211 436 G HA2 0.407 4.366 3.960 -0.002 0.000 0.206 436 G HA3 0.407 4.366 3.960 -0.002 0.000 0.206 436 G C 1.170 176.010 174.900 -0.101 0.000 1.418 436 G CA 0.600 45.634 45.100 -0.110 0.000 0.958 436 G HN 2.907 nan 8.290 nan 0.000 0.567 437 G N -1.223 107.514 108.800 -0.106 0.000 2.347 437 G HA2 0.571 4.530 3.960 -0.002 0.000 0.303 437 G HA3 0.571 4.530 3.960 -0.002 0.000 0.303 437 G C -0.090 174.756 174.900 -0.091 0.000 1.481 437 G CA 0.239 45.285 45.100 -0.091 0.000 0.914 437 G HN 1.303 nan 8.290 nan 0.000 0.638 438 R N -0.268 120.189 120.500 -0.071 0.000 2.053 438 R HA -0.237 4.102 4.340 -0.002 0.000 0.197 438 R C 0.332 176.589 176.300 -0.072 0.000 0.634 438 R CA 0.998 57.062 56.100 -0.061 0.000 0.415 438 R CB -0.667 29.602 30.300 -0.053 0.000 1.415 438 R HN 0.384 nan 8.270 nan 0.000 0.550 439 N N -0.280 118.375 118.700 -0.075 0.000 2.299 439 N HA 0.078 4.817 4.740 -0.002 0.000 0.246 439 N C -0.941 174.553 175.510 -0.025 0.000 1.254 439 N CA -0.111 52.886 53.050 -0.088 0.000 0.879 439 N CB 1.056 39.444 38.487 -0.166 0.000 1.214 439 N HN 0.057 nan 8.380 nan 0.000 0.510 440 V N 2.516 122.434 119.914 0.008 0.000 2.427 440 V HA 0.321 4.439 4.120 -0.002 0.000 0.268 440 V C -2.025 174.096 176.094 0.045 0.000 1.046 440 V CA -1.539 60.800 62.300 0.064 0.000 0.970 440 V CB 0.962 32.837 31.823 0.085 0.000 1.001 440 V HN 0.122 nan 8.190 nan 0.000 0.476 441 P HA 0.065 nan 4.420 nan 0.000 0.260 441 P C 0.885 178.157 177.300 -0.045 0.000 1.185 441 P CA 0.062 63.151 63.100 -0.018 0.000 0.763 441 P CB 0.431 32.133 31.700 0.004 0.000 0.776 442 I N 3.336 123.858 120.570 -0.081 0.000 2.597 442 I HA -0.306 3.863 4.170 -0.002 0.000 0.262 442 I C 1.982 178.059 176.117 -0.066 0.000 1.194 442 I CA 1.658 62.921 61.300 -0.063 0.000 1.437 442 I CB -0.768 37.191 38.000 -0.070 0.000 1.096 442 I HN 0.382 nan 8.210 nan 0.000 0.451 443 A N -0.288 122.455 122.820 -0.128 0.000 1.843 443 A HA -0.022 4.297 4.320 -0.002 0.000 0.213 443 A C 1.889 179.515 177.584 0.070 0.000 1.202 443 A CA 1.028 53.033 52.037 -0.053 0.000 0.607 443 A CB -0.800 18.083 19.000 -0.195 0.000 0.847 443 A HN 0.144 nan 8.150 nan 0.000 0.445 444 V N 2.132 122.113 119.914 0.111 0.000 3.451 444 V HA -0.108 4.011 4.120 -0.002 0.000 0.332 444 V C 2.001 178.113 176.094 0.030 0.000 1.198 444 V CA 1.284 63.617 62.300 0.056 0.000 1.317 444 V CB -1.694 30.144 31.823 0.024 0.000 1.117 444 V HN 0.854 nan 8.190 nan 0.000 0.421 445 Q N 0.998 120.821 119.800 0.038 0.000 2.163 445 Q HA 0.020 4.358 4.340 -0.002 0.000 0.198 445 Q C 2.185 178.211 176.000 0.043 0.000 0.954 445 Q CA 1.294 57.123 55.803 0.044 0.000 0.851 445 Q CB -0.339 28.414 28.738 0.025 0.000 0.928 445 Q HN 0.434 nan 8.270 nan 0.000 0.459 446 A N 1.343 124.183 122.820 0.035 0.000 1.948 446 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 446 A C 2.282 179.879 177.584 0.021 0.000 1.177 446 A CA 1.784 53.838 52.037 0.028 0.000 0.636 446 A CB -0.966 18.055 19.000 0.034 0.000 0.815 446 A HN 0.260 nan 8.150 nan 0.000 0.449 447 V N -0.275 119.652 119.914 0.021 0.000 2.216 447 V HA -0.241 3.877 4.120 -0.002 0.000 0.242 447 V C 3.049 179.162 176.094 0.033 0.000 1.042 447 V CA 2.079 64.392 62.300 0.022 0.000 0.991 447 V CB -1.472 30.336 31.823 -0.025 0.000 0.633 447 V HN 0.619 nan 8.190 nan 0.000 0.449 448 A N -0.682 122.215 122.820 0.127 0.000 2.042 448 A HA -0.296 4.023 4.320 -0.002 0.000 0.222 448 A C 2.302 179.966 177.584 0.133 0.000 1.167 448 A CA 2.180 54.351 52.037 0.222 0.000 0.649 448 A CB -0.553 18.666 19.000 0.365 0.000 0.809 448 A HN 0.435 nan 8.150 nan 0.000 0.457 449 K N -0.202 120.240 120.400 0.069 0.000 1.984 449 K HA -0.085 4.234 4.320 -0.002 0.000 0.209 449 K C 2.327 178.915 176.600 -0.020 0.000 1.046 449 K CA 1.425 57.736 56.287 0.039 0.000 0.934 449 K CB -0.681 31.835 32.500 0.026 0.000 0.717 449 K HN 0.378 nan 8.250 nan 0.000 0.438 450 A N 1.031 123.822 122.820 -0.048 0.000 1.859 450 A HA -0.205 4.113 4.320 -0.002 0.000 0.217 450 A C 2.361 179.827 177.584 -0.196 0.000 1.198 450 A CA 2.662 54.643 52.037 -0.093 0.000 0.629 450 A CB -1.053 17.899 19.000 -0.081 0.000 0.830 450 A HN 0.422 nan 8.150 nan 0.000 0.446 451 S N -0.366 115.131 115.700 -0.338 0.000 2.392 451 S HA -0.202 4.266 4.470 -0.002 0.000 0.232 451 S C 1.766 176.048 174.600 -0.531 0.000 1.041 451 S CA 1.720 59.509 58.200 -0.685 0.000 1.026 451 S CB -0.583 61.809 63.200 -1.346 0.000 0.845 451 S HN 0.525 nan 8.310 nan 0.000 0.465 452 I N 1.345 121.772 120.570 -0.238 0.000 2.233 452 I HA -0.166 4.003 4.170 -0.002 0.000 0.243 452 I C 1.982 178.046 176.117 -0.088 0.000 1.093 452 I CA 1.135 62.403 61.300 -0.054 0.000 1.380 452 I CB -0.404 37.653 38.000 0.094 0.000 1.067 452 I HN 0.189 nan 8.210 nan 0.000 0.413 453 D N 0.549 120.899 120.400 -0.082 0.000 2.144 453 D HA -0.189 4.450 4.640 -0.002 0.000 0.199 453 D C 2.188 178.438 176.300 -0.084 0.000 0.984 453 D CA 1.219 55.182 54.000 -0.062 0.000 0.834 453 D CB -0.248 40.526 40.800 -0.044 0.000 0.955 453 D HN 0.465 nan 8.370 nan 0.000 0.465 454 Q N 0.440 120.157 119.800 -0.138 0.000 1.990 454 Q HA -0.045 4.293 4.340 -0.002 0.000 0.200 454 Q C 2.365 178.260 176.000 -0.175 0.000 0.980 454 Q CA 1.064 56.787 55.803 -0.133 0.000 0.832 454 Q CB -0.118 28.528 28.738 -0.154 0.000 0.897 454 Q HN 0.063 nan 8.270 nan 0.000 0.427 455 S N 0.562 116.056 115.700 -0.344 0.000 2.423 455 S HA -0.169 4.299 4.470 -0.002 0.000 0.238 455 S C 1.738 176.226 174.600 -0.188 0.000 1.028 455 S CA 0.943 58.806 58.200 -0.562 0.000 1.000 455 S CB -0.139 62.521 63.200 -0.901 0.000 0.797 455 S HN 0.245 nan 8.310 nan 0.000 0.487 456 R N 1.378 121.816 120.500 -0.102 0.000 2.062 456 R HA -0.107 4.232 4.340 -0.002 0.000 0.231 456 R C 2.383 178.696 176.300 0.022 0.000 1.136 456 R CA 1.715 57.811 56.100 -0.008 0.000 0.948 456 R CB -0.799 29.497 30.300 -0.007 0.000 0.845 456 R HN 0.762 nan 8.270 nan 0.000 0.430 457 E N 0.449 120.652 120.200 0.005 0.000 2.150 457 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 457 E C 1.467 178.089 176.600 0.037 0.000 0.985 457 E CA 0.822 57.235 56.400 0.023 0.000 0.814 457 E CB -0.227 29.485 29.700 0.021 0.000 0.752 457 E HN 0.227 nan 8.360 nan 0.000 0.466 458 M N 1.133 120.768 119.600 0.057 0.000 2.696 458 M HA 0.099 4.578 4.480 -0.002 0.000 0.220 458 M C -0.216 176.170 176.300 0.143 0.000 1.133 458 M CA 0.397 55.755 55.300 0.096 0.000 1.016 458 M CB -0.330 32.385 32.600 0.192 0.000 1.740 458 M HN -0.015 nan 8.290 nan 0.000 0.502 459 K N 0.321 120.788 120.400 0.112 0.000 3.100 459 K HA -0.220 4.099 4.320 -0.002 0.000 0.261 459 K C -0.552 176.138 176.600 0.150 0.000 0.920 459 K CA 0.683 57.030 56.287 0.099 0.000 0.683 459 K CB -1.939 30.578 32.500 0.027 0.000 1.349 459 K HN 0.286 nan 8.250 nan 0.000 0.473 460 Y N 0.848 121.163 120.300 0.025 0.000 2.285 460 Y HA -0.067 4.482 4.550 -0.002 0.000 0.356 460 Y C 1.601 177.576 175.900 0.126 0.000 1.267 460 Y CA 0.595 58.750 58.100 0.092 0.000 1.574 460 Y CB 0.379 38.886 38.460 0.079 0.000 1.378 460 Y HN 0.205 nan 8.280 nan 0.000 0.679 461 Q N -0.631 119.404 119.800 0.390 0.000 2.486 461 Q HA 0.359 4.698 4.340 -0.002 0.000 0.274 461 Q C -0.665 175.529 176.000 0.324 0.000 1.076 461 Q CA -1.030 54.920 55.803 0.245 0.000 0.872 461 Q CB 1.845 30.585 28.738 0.003 0.000 1.383 461 Q HN 0.676 nan 8.270 nan 0.000 0.478 462 S N 0.149 115.949 115.700 0.168 0.000 2.558 462 S HA -0.064 4.405 4.470 -0.002 0.000 0.288 462 S C 0.986 175.712 174.600 0.209 0.000 1.318 462 S CA -0.219 58.061 58.200 0.133 0.000 1.056 462 S CB 0.315 63.543 63.200 0.046 0.000 0.853 462 S HN 0.582 nan 8.310 nan 0.000 0.505 463 L N 5.093 126.382 121.223 0.110 0.000 2.131 463 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 463 L C 1.803 178.705 176.870 0.052 0.000 1.092 463 L CA 2.127 57.017 54.840 0.083 0.000 0.759 463 L CB -1.009 41.033 42.059 -0.027 0.000 0.903 463 L HN 0.855 nan 8.230 nan 0.000 0.435 464 N N -0.733 117.963 118.700 -0.007 0.000 2.120 464 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 464 N C 1.657 177.153 175.510 -0.024 0.000 1.024 464 N CA 1.249 54.266 53.050 -0.055 0.000 0.852 464 N CB -0.067 38.381 38.487 -0.065 0.000 1.003 464 N HN 0.380 nan 8.380 nan 0.000 0.424 465 E N 0.590 120.785 120.200 -0.007 0.000 2.049 465 E HA -0.199 4.149 4.350 -0.002 0.000 0.198 465 E C 1.755 178.314 176.600 -0.067 0.000 1.007 465 E CA 1.338 57.693 56.400 -0.076 0.000 0.809 465 E CB -0.601 29.015 29.700 -0.140 0.000 0.749 465 E HN 0.553 nan 8.360 nan 0.000 0.450 466 Y N 0.821 121.126 120.300 0.009 0.000 2.333 466 Y HA -0.136 4.412 4.550 -0.002 0.000 0.290 466 Y C 2.592 178.539 175.900 0.080 0.000 1.144 466 Y CA 1.191 59.335 58.100 0.074 0.000 1.228 466 Y CB -0.091 38.395 38.460 0.042 0.000 0.985 466 Y HN -0.001 nan 8.280 nan 0.000 0.542 467 R N 0.153 120.723 120.500 0.116 0.000 2.073 467 R HA -0.117 4.222 4.340 -0.002 0.000 0.229 467 R C 2.073 178.398 176.300 0.043 0.000 1.120 467 R CA 1.461 57.572 56.100 0.020 0.000 0.967 467 R CB -0.166 30.046 30.300 -0.147 0.000 0.862 467 R HN 0.287 nan 8.270 nan 0.000 0.436 468 K N 0.093 120.492 120.400 -0.001 0.000 2.057 468 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 468 K C 2.100 178.692 176.600 -0.013 0.000 1.049 468 K CA 1.290 57.561 56.287 -0.028 0.000 0.931 468 K CB -0.146 32.312 32.500 -0.069 0.000 0.714 468 K HN -0.083 nan 8.250 nan 0.000 0.440 469 R N 1.114 121.618 120.500 0.006 0.000 2.083 469 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 469 R C 0.982 177.225 176.300 -0.096 0.000 1.137 469 R CA 1.574 57.644 56.100 -0.050 0.000 0.951 469 R CB -0.557 29.730 30.300 -0.021 0.000 0.851 469 R HN 0.115 nan 8.270 nan 0.000 0.434 470 F N 1.097 121.015 119.950 -0.055 0.000 2.701 470 F HA 0.270 4.796 4.527 -0.002 0.000 0.295 470 F C 0.412 176.191 175.800 -0.036 0.000 1.165 470 F CA 0.162 58.120 58.000 -0.069 0.000 1.399 470 F CB -0.223 38.723 39.000 -0.090 0.000 0.996 470 F HN -0.051 nan 8.300 nan 0.000 0.513 471 S N 0.549 116.299 115.700 0.082 0.000 3.682 471 S HA -0.192 4.276 4.470 -0.002 0.000 0.354 471 S C -0.105 174.540 174.600 0.075 0.000 1.034 471 S CA 0.212 58.460 58.200 0.079 0.000 1.084 471 S CB -2.077 61.202 63.200 0.131 0.000 0.903 471 S HN 0.311 nan 8.310 nan 0.000 0.470 472 L N 0.176 121.429 121.223 0.051 0.000 2.334 472 L HA 0.509 4.848 4.340 -0.002 0.000 0.273 472 L C 0.561 177.410 176.870 -0.034 0.000 1.013 472 L CA -0.878 53.969 54.840 0.012 0.000 0.816 472 L CB 1.186 43.237 42.059 -0.014 0.000 1.278 472 L HN -0.004 nan 8.230 nan 0.000 0.431 473 K N 3.023 123.398 120.400 -0.041 0.000 2.276 473 K HA 0.275 4.594 4.320 -0.002 0.000 0.283 473 K C -2.268 174.257 176.600 -0.126 0.000 1.044 473 K CA -1.526 54.730 56.287 -0.051 0.000 0.944 473 K CB 0.857 33.351 32.500 -0.010 0.000 1.012 473 K HN 0.287 nan 8.250 nan 0.000 0.472 474 P HA -0.053 nan 4.420 nan 0.000 0.271 474 P C -0.903 176.346 177.300 -0.085 0.000 1.216 474 P CA -0.045 62.953 63.100 -0.170 0.000 0.776 474 P CB 0.343 31.984 31.700 -0.097 0.000 0.881 475 Y N 1.155 121.423 120.300 -0.054 0.000 2.632 475 Y HA -0.010 4.538 4.550 -0.002 0.000 0.329 475 Y C 2.157 178.013 175.900 -0.072 0.000 1.174 475 Y CA 0.201 58.261 58.100 -0.067 0.000 1.469 475 Y CB -0.471 37.926 38.460 -0.105 0.000 1.242 475 Y HN 0.391 nan 8.280 nan 0.000 0.540 476 T N -1.932 112.709 114.554 0.145 0.000 3.088 476 T HA 0.128 4.476 4.350 -0.002 0.000 0.259 476 T C 0.218 174.953 174.700 0.059 0.000 1.122 476 T CA 0.541 62.683 62.100 0.071 0.000 1.095 476 T CB -0.208 68.697 68.868 0.061 0.000 0.930 476 T HN 0.490 nan 8.240 nan 0.000 0.508 477 S N -0.623 115.106 115.700 0.048 0.000 2.552 477 S HA 0.533 5.001 4.470 -0.002 0.000 0.272 477 S C -0.177 174.459 174.600 0.060 0.000 1.150 477 S CA -0.997 57.262 58.200 0.097 0.000 0.849 477 S CB 0.370 63.633 63.200 0.105 0.000 1.113 477 S HN -0.089 nan 8.310 nan 0.000 0.458 478 F N 1.236 121.171 119.950 -0.025 0.000 2.250 478 F HA 0.023 4.548 4.527 -0.002 0.000 0.301 478 F C 2.218 177.955 175.800 -0.105 0.000 1.077 478 F CA 1.298 59.263 58.000 -0.057 0.000 1.348 478 F CB -0.742 38.244 39.000 -0.023 0.000 1.040 478 F HN 0.613 nan 8.300 nan 0.000 0.509 479 E N 0.111 120.398 120.200 0.145 0.000 2.107 479 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 479 E C 2.075 178.628 176.600 -0.079 0.000 0.982 479 E CA 1.150 57.565 56.400 0.024 0.000 0.809 479 E CB -0.369 29.349 29.700 0.031 0.000 0.756 479 E HN 0.522 nan 8.360 nan 0.000 0.459 480 E N 0.470 120.603 120.200 -0.113 0.000 2.077 480 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 480 E C 1.978 178.250 176.600 -0.548 0.000 0.989 480 E CA 0.915 57.181 56.400 -0.223 0.000 0.800 480 E CB -0.085 29.538 29.700 -0.127 0.000 0.746 480 E HN 0.231 nan 8.360 nan 0.000 0.452 481 L N 0.917 121.707 121.223 -0.722 0.000 2.017 481 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 481 L C 2.482 179.073 176.870 -0.465 0.000 1.073 481 L CA 2.752 56.987 54.840 -1.009 0.000 0.745 481 L CB -0.936 40.803 42.059 -0.534 0.000 0.894 481 L HN 0.362 nan 8.230 nan 0.000 0.432 482 T N -4.114 110.290 114.554 -0.249 0.000 2.937 482 T HA 0.247 4.596 4.350 -0.002 0.000 0.260 482 T C 1.765 176.388 174.700 -0.129 0.000 1.051 482 T CA 0.807 62.821 62.100 -0.144 0.000 1.141 482 T CB -0.470 68.353 68.868 -0.074 0.000 0.879 482 T HN 0.717 nan 8.240 nan 0.000 0.459 483 G N 1.788 110.510 108.800 -0.131 0.000 2.284 483 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.247 483 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.247 483 G C 0.144 175.002 174.900 -0.070 0.000 1.012 483 G CA 0.657 45.697 45.100 -0.099 0.000 0.618 483 G HN 0.978 nan 8.290 nan 0.000 0.521 484 E N -1.168 118.993 120.200 -0.065 0.000 2.819 484 E HA 0.884 5.233 4.350 -0.002 0.000 0.241 484 E C 0.954 177.530 176.600 -0.041 0.000 0.987 484 E CA -0.694 55.676 56.400 -0.050 0.000 1.024 484 E CB 0.549 30.218 29.700 -0.052 0.000 1.448 484 E HN -0.057 nan 8.360 nan 0.000 0.484 485 K N -1.049 119.330 120.400 -0.035 0.000 2.544 485 K HA 0.129 4.447 4.320 -0.002 0.000 0.213 485 K C 1.436 178.018 176.600 -0.030 0.000 1.392 485 K CA 0.459 56.729 56.287 -0.029 0.000 0.980 485 K CB 0.503 32.987 32.500 -0.027 0.000 1.177 485 K HN 0.670 nan 8.250 nan 0.000 0.570 486 E N 1.063 121.244 120.200 -0.031 0.000 2.006 486 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 486 E C 1.872 178.454 176.600 -0.030 0.000 0.993 486 E CA 1.348 57.729 56.400 -0.032 0.000 0.808 486 E CB 0.085 29.766 29.700 -0.032 0.000 0.764 486 E HN 0.091 nan 8.360 nan 0.000 0.449 487 M N 0.515 120.100 119.600 -0.025 0.000 2.065 487 M HA -0.188 4.291 4.480 -0.002 0.000 0.259 487 M C 2.535 178.835 176.300 -0.000 0.000 1.069 487 M CA 1.546 56.838 55.300 -0.013 0.000 1.110 487 M CB -0.464 32.127 32.600 -0.015 0.000 1.328 487 M HN 0.250 nan 8.290 nan 0.000 0.405 488 A N 0.835 123.657 122.820 0.004 0.000 1.859 488 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 488 A C 2.394 179.959 177.584 -0.031 0.000 1.209 488 A CA 2.697 54.758 52.037 0.040 0.000 0.639 488 A CB -1.301 17.716 19.000 0.028 0.000 0.835 488 A HN 0.551 nan 8.150 nan 0.000 0.450 489 A N -1.054 121.729 122.820 -0.061 0.000 2.019 489 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 489 A C 1.938 179.442 177.584 -0.134 0.000 1.164 489 A CA 2.173 54.142 52.037 -0.115 0.000 0.644 489 A CB -0.446 18.508 19.000 -0.076 0.000 0.805 489 A HN 0.600 nan 8.150 nan 0.000 0.449 490 E N 0.261 120.413 120.200 -0.080 0.000 2.106 490 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 490 E C 1.756 178.321 176.600 -0.058 0.000 0.984 490 E CA 1.204 57.568 56.400 -0.060 0.000 0.806 490 E CB -0.382 29.301 29.700 -0.028 0.000 0.750 490 E HN 0.606 nan 8.360 nan 0.000 0.458 491 L N 0.220 121.422 121.223 -0.034 0.000 2.023 491 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 491 L C 2.457 179.179 176.870 -0.246 0.000 1.073 491 L CA 1.444 56.333 54.840 0.082 0.000 0.745 491 L CB -0.581 41.672 42.059 0.323 0.000 0.900 491 L HN 0.097 nan 8.230 nan 0.000 0.435 492 K N 1.082 120.965 120.400 -0.861 0.000 2.228 492 K HA -0.226 4.093 4.320 -0.002 0.000 0.205 492 K C 1.860 178.135 176.600 -0.541 0.000 1.045 492 K CA 1.664 57.126 56.287 -1.375 0.000 0.931 492 K CB -0.370 31.577 32.500 -0.922 0.000 0.727 492 K HN 0.279 nan 8.250 nan 0.000 0.458 493 A N 0.113 122.753 122.820 -0.300 0.000 1.877 493 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 493 A C 1.961 179.467 177.584 -0.130 0.000 1.186 493 A CA 1.891 53.829 52.037 -0.165 0.000 0.620 493 A CB -0.482 18.451 19.000 -0.111 0.000 0.822 493 A HN 0.299 nan 8.150 nan 0.000 0.443 494 L N -3.146 118.007 121.223 -0.117 0.000 2.189 494 L HA 0.114 4.453 4.340 -0.002 0.000 0.199 494 L C 2.298 179.077 176.870 -0.152 0.000 1.074 494 L CA 1.041 55.787 54.840 -0.157 0.000 0.783 494 L CB -1.159 40.763 42.059 -0.229 0.000 0.955 494 L HN 0.332 nan 8.230 nan 0.000 0.460 495 Y N 0.131 120.493 120.300 0.104 0.000 2.373 495 Y HA -0.106 4.443 4.550 -0.002 0.000 0.293 495 Y C 2.154 178.242 175.900 0.314 0.000 1.129 495 Y CA 0.743 59.012 58.100 0.281 0.000 1.226 495 Y CB -0.196 38.594 38.460 0.549 0.000 1.000 495 Y HN 0.190 nan 8.280 nan 0.000 0.549 496 S N -1.355 114.511 115.700 0.277 0.000 1.728 496 S HA -0.315 4.154 4.470 -0.002 0.000 0.226 496 S C 0.168 175.042 174.600 0.456 0.000 0.868 496 S CA 1.802 60.124 58.200 0.202 0.000 1.531 496 S CB -1.296 61.980 63.200 0.127 0.000 2.005 496 S HN 0.554 nan 8.310 nan 0.000 0.534 497 D N 0.204 120.884 120.400 0.466 0.000 2.192 497 D HA 0.585 5.224 4.640 -0.002 0.000 0.246 497 D C 0.683 177.074 176.300 0.153 0.000 1.042 497 D CA -0.482 53.707 54.000 0.315 0.000 0.847 497 D CB 1.336 42.234 40.800 0.162 0.000 1.186 497 D HN 0.114 nan 8.370 nan 0.000 0.461 498 I N 2.006 122.493 120.570 -0.138 0.000 2.315 498 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 498 I C 0.648 176.617 176.117 -0.247 0.000 1.117 498 I CA 1.205 62.159 61.300 -0.576 0.000 1.404 498 I CB -0.093 37.665 38.000 -0.402 0.000 1.071 498 I HN 0.318 nan 8.210 nan 0.000 0.419 499 D N 0.292 120.639 120.400 -0.088 0.000 2.644 499 D HA 0.067 4.706 4.640 -0.002 0.000 0.252 499 D C 0.816 177.118 176.300 0.005 0.000 1.254 499 D CA 0.370 54.348 54.000 -0.038 0.000 0.884 499 D CB 0.101 40.895 40.800 -0.010 0.000 1.034 499 D HN 0.260 nan 8.370 nan 0.000 0.473 500 V N -0.321 119.599 119.914 0.010 0.000 3.777 500 V HA 0.046 4.164 4.120 -0.002 0.000 0.285 500 V C 0.072 176.241 176.094 0.126 0.000 1.668 500 V CA -0.413 61.952 62.300 0.107 0.000 1.178 500 V CB 0.332 32.267 31.823 0.186 0.000 0.962 500 V HN 0.100 nan 8.190 nan 0.000 0.411 501 M N 1.911 121.444 119.600 -0.112 0.000 2.217 501 M HA 0.400 4.878 4.480 -0.002 0.000 0.354 501 M C 0.439 176.593 176.300 -0.242 0.000 1.225 501 M CA 0.275 55.311 55.300 -0.441 0.000 1.137 501 M CB 0.126 32.375 32.600 -0.585 0.000 1.576 501 M HN 0.311 nan 8.290 nan 0.000 0.461 502 E N 2.692 122.734 120.200 -0.263 0.000 2.416 502 E HA 0.036 4.385 4.350 -0.002 0.000 0.254 502 E C 0.442 177.007 176.600 -0.058 0.000 1.241 502 E CA -0.298 56.074 56.400 -0.046 0.000 0.969 502 E CB 0.506 30.243 29.700 0.061 0.000 0.999 502 E HN 0.788 nan 8.360 nan 0.000 0.481 503 L N 0.601 121.816 121.223 -0.012 0.000 2.121 503 L HA -0.089 4.250 4.340 -0.002 0.000 0.200 503 L C 2.188 179.046 176.870 -0.019 0.000 1.077 503 L CA 1.263 56.071 54.840 -0.054 0.000 0.766 503 L CB -0.584 41.387 42.059 -0.146 0.000 0.931 503 L HN 0.639 nan 8.230 nan 0.000 0.452 504 Y N 1.186 121.402 120.300 -0.139 0.000 2.040 504 Y HA -0.209 4.340 4.550 -0.002 0.000 0.275 504 Y C -0.609 175.256 175.900 -0.059 0.000 1.171 504 Y CA 2.211 60.245 58.100 -0.110 0.000 1.123 504 Y CB -1.943 36.425 38.460 -0.152 0.000 0.963 504 Y HN 0.203 nan 8.280 nan 0.000 0.493 505 P HA -0.239 nan 4.420 nan 0.000 0.210 505 P C 1.568 178.742 177.300 -0.211 0.000 1.185 505 P CA 2.900 65.854 63.100 -0.243 0.000 0.924 505 P CB -0.503 31.158 31.700 -0.065 0.000 0.786 506 A N -1.170 121.561 122.820 -0.148 0.000 2.148 506 A HA -0.211 4.108 4.320 -0.002 0.000 0.222 506 A C 2.183 179.722 177.584 -0.075 0.000 1.161 506 A CA 1.500 53.475 52.037 -0.102 0.000 0.662 506 A CB -1.743 17.208 19.000 -0.082 0.000 0.799 506 A HN 0.143 nan 8.150 nan 0.000 0.466 507 L N -1.137 120.022 121.223 -0.107 0.000 2.109 507 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 507 L C 2.445 179.262 176.870 -0.088 0.000 1.086 507 L CA 0.891 55.687 54.840 -0.074 0.000 0.760 507 L CB -0.270 41.757 42.059 -0.053 0.000 0.910 507 L HN 0.416 nan 8.230 nan 0.000 0.437 508 L N -1.326 119.797 121.223 -0.166 0.000 2.102 508 L HA -0.024 4.314 4.340 -0.002 0.000 0.202 508 L C 1.377 178.179 176.870 -0.114 0.000 1.076 508 L CA 0.372 55.122 54.840 -0.150 0.000 0.761 508 L CB -0.232 41.688 42.059 -0.231 0.000 0.921 508 L HN -0.054 nan 8.230 nan 0.000 0.444 509 V N 1.438 121.283 119.914 -0.115 0.000 2.670 509 V HA 0.048 4.167 4.120 -0.002 0.000 0.344 509 V C 0.277 176.325 176.094 -0.077 0.000 1.648 509 V CA 0.419 62.668 62.300 -0.084 0.000 1.673 509 V CB -1.190 30.591 31.823 -0.068 0.000 1.382 509 V HN 0.299 nan 8.190 nan 0.000 0.503 510 E N 1.218 121.374 120.200 -0.073 0.000 2.416 510 E HA 0.345 4.694 4.350 -0.002 0.000 0.273 510 E C -0.435 176.123 176.600 -0.070 0.000 0.935 510 E CA -1.021 55.339 56.400 -0.066 0.000 0.784 510 E CB 1.781 31.474 29.700 -0.013 0.000 1.301 510 E HN 0.267 nan 8.360 nan 0.000 0.454 511 K N 3.597 123.948 120.400 -0.081 0.000 2.294 511 K HA 0.204 4.522 4.320 -0.002 0.000 0.288 511 K C -2.358 174.209 176.600 -0.056 0.000 1.072 511 K CA -1.345 54.895 56.287 -0.077 0.000 0.960 511 K CB 0.218 32.661 32.500 -0.094 0.000 1.043 511 K HN 0.147 nan 8.250 nan 0.000 0.455 512 P HA -0.027 nan 4.420 nan 0.000 0.265 512 P C -0.763 176.488 177.300 -0.082 0.000 1.193 512 P CA 0.259 63.310 63.100 -0.081 0.000 0.765 512 P CB 0.486 32.114 31.700 -0.121 0.000 0.823 513 R N 4.788 125.238 120.500 -0.083 0.000 2.594 513 R HA 0.173 4.511 4.340 -0.002 0.000 0.272 513 R C -1.605 174.615 176.300 -0.133 0.000 1.074 513 R CA -1.080 54.941 56.100 -0.133 0.000 1.105 513 R CB -0.722 29.441 30.300 -0.228 0.000 1.008 513 R HN 0.467 nan 8.270 nan 0.000 0.472 514 P HA -0.337 nan 4.420 nan 0.000 0.290 514 P C -0.579 176.658 177.300 -0.105 0.000 1.746 514 P CA 1.202 64.245 63.100 -0.094 0.000 1.606 514 P CB 0.114 31.764 31.700 -0.085 0.000 0.470 515 D N -0.124 120.211 120.400 -0.109 0.000 2.994 515 D HA 0.400 5.038 4.640 -0.002 0.000 0.240 515 D C 0.179 176.381 176.300 -0.164 0.000 1.195 515 D CA 0.300 54.223 54.000 -0.128 0.000 0.957 515 D CB -0.730 40.000 40.800 -0.116 0.000 1.105 515 D HN 0.277 nan 8.370 nan 0.000 0.477 516 A N 0.158 122.874 122.820 -0.174 0.000 2.346 516 A HA 0.494 4.812 4.320 -0.002 0.000 0.313 516 A C 0.991 178.384 177.584 -0.318 0.000 1.140 516 A CA -0.725 51.174 52.037 -0.229 0.000 0.826 516 A CB 1.158 20.071 19.000 -0.145 0.000 1.332 516 A HN 0.291 nan 8.150 nan 0.000 0.457 517 I N -1.040 119.217 120.570 -0.523 0.000 2.876 517 I HA 0.183 4.351 4.170 -0.002 0.000 0.264 517 I C -0.732 174.920 176.117 -0.775 0.000 1.204 517 I CA 0.644 61.485 61.300 -0.765 0.000 1.485 517 I CB -0.119 37.218 38.000 -1.105 0.000 1.103 517 I HN 0.477 nan 8.210 nan 0.000 0.446 518 F N -0.378 119.446 119.950 -0.210 0.000 2.631 518 F HA 0.684 5.210 4.527 -0.002 0.000 0.328 518 F C 0.657 176.400 175.800 -0.096 0.000 1.067 518 F CA -1.045 56.848 58.000 -0.179 0.000 0.969 518 F CB 0.434 39.331 39.000 -0.170 0.000 1.332 518 F HN -0.284 nan 8.300 nan 0.000 0.490 519 G N -0.605 108.288 108.800 0.156 0.000 2.491 519 G HA2 0.336 4.295 3.960 -0.002 0.000 0.327 519 G HA3 0.336 4.295 3.960 -0.002 0.000 0.327 519 G C 0.468 175.439 174.900 0.117 0.000 1.189 519 G CA -0.420 44.736 45.100 0.092 0.000 0.956 519 G HN 0.770 nan 8.290 nan 0.000 0.491 520 E N -0.199 120.066 120.200 0.109 0.000 2.068 520 E HA -0.254 4.095 4.350 -0.002 0.000 0.207 520 E C 2.232 178.872 176.600 0.067 0.000 1.032 520 E CA 2.283 58.751 56.400 0.113 0.000 0.839 520 E CB -0.356 29.410 29.700 0.110 0.000 0.758 520 E HN 0.459 nan 8.360 nan 0.000 0.457 521 T N 1.017 115.596 114.554 0.042 0.000 2.653 521 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 521 T C 1.797 176.456 174.700 -0.070 0.000 1.035 521 T CA 2.212 64.291 62.100 -0.034 0.000 1.154 521 T CB -0.346 68.504 68.868 -0.030 0.000 0.862 521 T HN 0.351 nan 8.240 nan 0.000 0.441 522 M N 0.485 120.061 119.600 -0.039 0.000 2.229 522 M HA -0.001 4.478 4.480 -0.002 0.000 0.264 522 M C 1.989 178.234 176.300 -0.093 0.000 1.063 522 M CA 1.255 56.498 55.300 -0.096 0.000 1.114 522 M CB -0.139 32.367 32.600 -0.157 0.000 1.387 522 M HN 0.037 nan 8.290 nan 0.000 0.420 523 V N 0.326 120.242 119.914 0.003 0.000 2.591 523 V HA -0.119 4.000 4.120 -0.002 0.000 0.249 523 V C 2.271 178.393 176.094 0.046 0.000 1.053 523 V CA 1.429 63.769 62.300 0.066 0.000 1.068 523 V CB -0.598 31.336 31.823 0.185 0.000 0.689 523 V HN 0.444 nan 8.190 nan 0.000 0.462 524 E N -0.135 120.066 120.200 0.002 0.000 2.216 524 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 524 E C 2.158 178.638 176.600 -0.200 0.000 0.988 524 E CA 0.721 57.108 56.400 -0.021 0.000 0.834 524 E CB 0.011 29.726 29.700 0.024 0.000 0.772 524 E HN 0.440 nan 8.360 nan 0.000 0.479 525 L N -0.405 120.551 121.223 -0.445 0.000 2.162 525 L HA 0.064 4.403 4.340 -0.002 0.000 0.205 525 L C 2.289 178.800 176.870 -0.597 0.000 1.086 525 L CA 1.245 55.480 54.840 -1.008 0.000 0.778 525 L CB -0.748 40.789 42.059 -0.870 0.000 0.928 525 L HN 0.147 nan 8.230 nan 0.000 0.446 526 G N -0.252 108.494 108.800 -0.091 0.000 2.396 526 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.214 526 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.214 526 G C 1.801 176.910 174.900 0.347 0.000 1.166 526 G CA 0.703 46.010 45.100 0.345 0.000 0.793 526 G HN 0.393 nan 8.290 nan 0.000 0.533 527 A N 1.672 124.600 122.820 0.181 0.000 1.908 527 A HA 0.031 4.350 4.320 -0.002 0.000 0.218 527 A C 0.715 178.375 177.584 0.126 0.000 1.181 527 A CA 2.039 54.180 52.037 0.174 0.000 0.627 527 A CB -1.143 17.934 19.000 0.129 0.000 0.818 527 A HN 0.384 nan 8.150 nan 0.000 0.445 528 P HA -0.090 nan 4.420 nan 0.000 0.214 528 P C 1.106 178.468 177.300 0.105 0.000 1.162 528 P CA 0.833 63.961 63.100 0.046 0.000 0.874 528 P CB -0.186 31.524 31.700 0.018 0.000 0.784 529 F N -0.238 119.710 119.950 -0.002 0.000 2.154 529 F HA -0.155 4.371 4.527 -0.002 0.000 0.301 529 F C 2.616 178.098 175.800 -0.530 0.000 1.087 529 F CA 1.132 58.921 58.000 -0.352 0.000 1.274 529 F CB -1.712 36.906 39.000 -0.637 0.000 1.009 529 F HN -0.047 nan 8.300 nan 0.000 0.485 530 S N -0.417 115.299 115.700 0.025 0.000 2.395 530 S HA 0.003 4.472 4.470 -0.002 0.000 0.225 530 S C 2.018 176.663 174.600 0.075 0.000 1.027 530 S CA 0.449 58.723 58.200 0.124 0.000 0.965 530 S CB -0.227 63.243 63.200 0.449 0.000 0.812 530 S HN 0.269 nan 8.310 nan 0.000 0.482 531 L N 0.653 121.929 121.223 0.087 0.000 2.478 531 L HA 0.092 4.431 4.340 -0.002 0.000 0.223 531 L C 2.507 179.431 176.870 0.089 0.000 1.140 531 L CA 0.546 55.433 54.840 0.077 0.000 0.842 531 L CB -0.192 41.913 42.059 0.076 0.000 0.953 531 L HN 0.113 nan 8.230 nan 0.000 0.452 532 K N 0.796 121.233 120.400 0.062 0.000 1.991 532 K HA 0.023 4.342 4.320 -0.002 0.000 0.208 532 K C 1.971 178.562 176.600 -0.016 0.000 1.038 532 K CA 1.335 57.663 56.287 0.069 0.000 0.943 532 K CB -0.711 31.781 32.500 -0.013 0.000 0.736 532 K HN 0.228 nan 8.250 nan 0.000 0.440 533 G N 1.269 109.978 108.800 -0.152 0.000 2.564 533 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.216 533 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.216 533 G C 1.329 176.122 174.900 -0.179 0.000 1.124 533 G CA 0.522 45.473 45.100 -0.248 0.000 0.764 533 G HN 0.141 nan 8.290 nan 0.000 0.550 534 L N -0.638 120.546 121.223 -0.065 0.000 2.262 534 L HA 0.362 4.701 4.340 -0.002 0.000 0.197 534 L C 2.672 179.564 176.870 0.038 0.000 1.073 534 L CA 0.829 55.655 54.840 -0.024 0.000 0.800 534 L CB -0.335 41.726 42.059 0.003 0.000 0.987 534 L HN 0.039 nan 8.230 nan 0.000 0.470 535 M N -0.630 119.025 119.600 0.092 0.000 2.193 535 M HA 0.134 4.613 4.480 -0.002 0.000 0.265 535 M C 1.385 177.848 176.300 0.272 0.000 1.071 535 M CA 0.947 56.318 55.300 0.117 0.000 1.140 535 M CB -1.644 30.897 32.600 -0.097 0.000 1.369 535 M HN 0.261 nan 8.290 nan 0.000 0.423 536 G N 2.477 111.487 108.800 0.350 0.000 3.090 536 G HA2 0.005 3.964 3.960 -0.002 0.000 0.259 536 G HA3 0.005 3.964 3.960 -0.002 0.000 0.259 536 G C -0.032 174.963 174.900 0.157 0.000 0.797 536 G CA -0.137 45.054 45.100 0.152 0.000 2.032 536 G HN 0.370 nan 8.290 nan 0.000 0.614 537 N N 0.906 119.774 118.700 0.280 0.000 2.269 537 N HA 0.318 5.057 4.740 -0.002 0.000 0.304 537 N C -1.620 174.005 175.510 0.191 0.000 1.072 537 N CA -1.970 51.173 53.050 0.156 0.000 0.802 537 N CB 3.301 41.846 38.487 0.098 0.000 1.348 537 N HN -0.106 nan 8.380 nan 0.000 0.484 538 P HA -0.181 nan 4.420 nan 0.000 0.216 538 P C 1.533 178.594 177.300 -0.399 0.000 1.154 538 P CA 1.525 64.447 63.100 -0.296 0.000 0.865 538 P CB -0.054 31.318 31.700 -0.547 0.000 0.789 539 I N -3.337 117.110 120.570 -0.204 0.000 2.850 539 I HA -0.095 4.073 4.170 -0.002 0.000 0.266 539 I C 1.850 178.257 176.117 0.483 0.000 1.257 539 I CA 1.322 62.748 61.300 0.209 0.000 1.465 539 I CB -1.043 37.236 38.000 0.465 0.000 1.091 539 I HN -0.144 nan 8.210 nan 0.000 0.467 540 C N 1.197 120.697 119.300 0.333 0.000 2.673 540 C HA 0.225 4.684 4.460 -0.002 0.000 0.264 540 C C 1.651 176.901 174.990 0.432 0.000 1.304 540 C CA 0.340 59.566 59.018 0.346 0.000 1.727 540 C CB -1.310 26.687 27.740 0.428 0.000 1.932 540 C HN 0.706 nan 8.230 nan 0.000 0.563 541 S N 2.072 117.834 115.700 0.102 0.000 2.548 541 S HA 0.201 4.669 4.470 -0.002 0.000 0.277 541 S C -1.207 173.405 174.600 0.021 0.000 1.315 541 S CA -0.727 57.222 58.200 -0.418 0.000 1.050 541 S CB 0.791 63.606 63.200 -0.643 0.000 0.918 541 S HN 0.197 nan 8.310 nan 0.000 0.497 542 P HA -0.258 nan 4.420 nan 0.000 0.220 542 P C 0.951 178.197 177.300 -0.091 0.000 1.155 542 P CA 1.690 64.563 63.100 -0.379 0.000 0.880 542 P CB -0.065 31.211 31.700 -0.706 0.000 0.790 543 Q N -1.895 117.866 119.800 -0.064 0.000 2.291 543 Q HA -0.116 4.223 4.340 -0.002 0.000 0.205 543 Q C 1.954 177.895 176.000 -0.099 0.000 0.970 543 Q CA 1.313 57.066 55.803 -0.084 0.000 0.876 543 Q CB -0.873 27.797 28.738 -0.113 0.000 0.935 543 Q HN 0.411 nan 8.270 nan 0.000 0.455 544 Y N -1.487 118.820 120.300 0.012 0.000 2.441 544 Y HA 0.052 4.601 4.550 -0.002 0.000 0.288 544 Y C 0.596 176.584 175.900 0.146 0.000 1.118 544 Y CA -0.391 57.734 58.100 0.041 0.000 1.215 544 Y CB 0.170 38.706 38.460 0.127 0.000 1.118 544 Y HN 0.207 nan 8.280 nan 0.000 0.547 545 W N 5.306 126.770 121.300 0.273 0.000 1.534 545 W HA 0.149 4.808 4.660 -0.002 0.000 0.520 545 W C -0.540 176.069 176.519 0.150 0.000 0.682 545 W CA 0.470 58.037 57.345 0.371 0.000 2.176 545 W CB -0.705 29.097 29.460 0.569 0.000 1.620 545 W HN 0.091 nan 8.180 nan 0.000 0.206 546 K N 2.580 122.749 120.400 -0.386 0.000 2.598 546 K HA 0.233 4.552 4.320 -0.002 0.000 0.271 546 K C -2.645 173.469 176.600 -0.810 0.000 0.947 546 K CA -1.449 54.437 56.287 -0.667 0.000 0.854 546 K CB 1.149 33.467 32.500 -0.304 0.000 1.401 546 K HN -0.256 nan 8.250 nan 0.000 0.415 547 P HA -0.351 nan 4.420 nan 0.000 0.225 547 P C 0.935 178.109 177.300 -0.210 0.000 1.154 547 P CA 2.233 65.046 63.100 -0.479 0.000 0.933 547 P CB 0.075 31.628 31.700 -0.246 0.000 0.790 548 S N -1.372 114.202 115.700 -0.210 0.000 2.370 548 S HA -0.175 4.293 4.470 -0.002 0.000 0.226 548 S C 1.893 176.391 174.600 -0.169 0.000 1.033 548 S CA 2.028 60.158 58.200 -0.116 0.000 1.011 548 S CB -1.570 61.560 63.200 -0.116 0.000 0.852 548 S HN 0.330 nan 8.310 nan 0.000 0.457 549 T N 1.651 115.957 114.554 -0.412 0.000 2.737 549 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 549 T C 0.991 175.388 174.700 -0.505 0.000 1.040 549 T CA 1.326 63.074 62.100 -0.586 0.000 1.142 549 T CB -0.439 67.837 68.868 -0.986 0.000 0.861 549 T HN 0.449 nan 8.240 nan 0.000 0.456 550 F N 0.426 120.439 119.950 0.106 0.000 2.693 550 F HA 0.496 5.022 4.527 -0.002 0.000 0.303 550 F C 1.855 177.810 175.800 0.259 0.000 1.097 550 F CA -0.411 57.705 58.000 0.193 0.000 1.330 550 F CB -0.349 38.778 39.000 0.210 0.000 1.067 550 F HN 0.280 nan 8.300 nan 0.000 0.565 551 G N -0.478 108.563 108.800 0.402 0.000 2.176 551 G HA2 0.152 4.111 3.960 -0.002 0.000 0.232 551 G HA3 0.152 4.111 3.960 -0.002 0.000 0.232 551 G C 0.543 175.637 174.900 0.324 0.000 0.986 551 G CA -0.213 45.201 45.100 0.524 0.000 0.643 551 G HN 1.066 nan 8.290 nan 0.000 0.522 552 G N -0.985 107.946 108.800 0.218 0.000 2.334 552 G HA2 0.459 4.418 3.960 -0.002 0.000 0.249 552 G HA3 0.459 4.418 3.960 -0.002 0.000 0.249 552 G C -0.084 174.890 174.900 0.123 0.000 1.327 552 G CA 0.633 45.806 45.100 0.120 0.000 0.979 552 G HN 0.737 nan 8.290 nan 0.000 0.471 553 E N -0.957 119.302 120.200 0.097 0.000 2.364 553 E HA 0.362 4.711 4.350 -0.002 0.000 0.196 553 E C 2.343 179.033 176.600 0.149 0.000 0.990 553 E CA 1.027 57.518 56.400 0.151 0.000 0.886 553 E CB 0.501 30.260 29.700 0.099 0.000 0.866 553 E HN 0.335 nan 8.360 nan 0.000 0.493 554 V N 0.019 119.982 119.914 0.082 0.000 2.227 554 V HA -0.154 3.964 4.120 -0.002 0.000 0.238 554 V C 2.246 178.399 176.094 0.099 0.000 1.039 554 V CA 2.075 64.404 62.300 0.049 0.000 0.990 554 V CB -1.084 30.729 31.823 -0.016 0.000 0.635 554 V HN 0.488 nan 8.190 nan 0.000 0.453 555 G N -1.165 107.710 108.800 0.124 0.000 2.581 555 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.223 555 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.223 555 G C 1.488 176.533 174.900 0.241 0.000 1.094 555 G CA 1.179 46.389 45.100 0.184 0.000 0.736 555 G HN 0.436 nan 8.290 nan 0.000 0.588 556 F N 1.115 121.109 119.950 0.074 0.000 2.163 556 F HA 0.190 4.716 4.527 -0.002 0.000 0.297 556 F C 2.347 178.108 175.800 -0.065 0.000 1.094 556 F CA 1.019 59.013 58.000 -0.010 0.000 1.290 556 F CB -0.111 38.900 39.000 0.019 0.000 1.017 556 F HN -0.020 nan 8.300 nan 0.000 0.483 557 K N 0.623 121.012 120.400 -0.019 0.000 2.217 557 K HA 0.026 4.345 4.320 -0.002 0.000 0.202 557 K C 2.144 178.709 176.600 -0.059 0.000 1.051 557 K CA 0.780 56.999 56.287 -0.113 0.000 0.952 557 K CB -0.566 31.906 32.500 -0.048 0.000 0.736 557 K HN 0.297 nan 8.250 nan 0.000 0.453 558 I N 0.277 120.845 120.570 -0.004 0.000 2.151 558 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 558 I C 1.940 178.070 176.117 0.022 0.000 1.080 558 I CA 1.448 62.761 61.300 0.022 0.000 1.339 558 I CB -0.321 37.711 38.000 0.053 0.000 1.039 558 I HN 0.104 nan 8.210 nan 0.000 0.409 559 I N 0.775 121.338 120.570 -0.013 0.000 2.142 559 I HA -0.295 3.873 4.170 -0.002 0.000 0.240 559 I C 1.951 178.102 176.117 0.057 0.000 1.078 559 I CA 1.338 62.658 61.300 0.034 0.000 1.343 559 I CB -0.606 37.379 38.000 -0.024 0.000 1.046 559 I HN 0.296 nan 8.210 nan 0.000 0.405 560 N N 0.544 119.192 118.700 -0.086 0.000 2.585 560 N HA -0.113 4.625 4.740 -0.002 0.000 0.188 560 N C 1.327 176.832 175.510 -0.008 0.000 1.102 560 N CA 1.684 54.688 53.050 -0.078 0.000 0.920 560 N CB -0.272 38.045 38.487 -0.283 0.000 0.963 560 N HN 0.528 nan 8.380 nan 0.000 0.447 561 T N -3.944 110.615 114.554 0.008 0.000 3.111 561 T HA 0.484 4.833 4.350 -0.002 0.000 0.284 561 T C 0.504 175.225 174.700 0.034 0.000 0.983 561 T CA -0.490 61.620 62.100 0.017 0.000 0.900 561 T CB 0.240 69.109 68.868 0.001 0.000 1.132 561 T HN 0.111 nan 8.240 nan 0.000 0.531 562 A N 2.018 124.875 122.820 0.062 0.000 2.531 562 A HA 0.598 4.917 4.320 -0.002 0.000 0.236 562 A C 0.629 178.244 177.584 0.052 0.000 1.062 562 A CA 0.065 52.144 52.037 0.069 0.000 0.760 562 A CB -0.113 18.960 19.000 0.123 0.000 0.995 562 A HN 1.187 nan 8.150 nan 0.000 0.501 563 S N 0.898 116.609 115.700 0.020 0.000 2.565 563 S HA 0.421 4.890 4.470 -0.002 0.000 0.269 563 S C 0.224 174.787 174.600 -0.062 0.000 1.153 563 S CA -0.157 58.034 58.200 -0.015 0.000 0.835 563 S CB 0.668 63.849 63.200 -0.032 0.000 1.122 563 S HN 1.130 nan 8.310 nan 0.000 0.462 564 I N 1.123 121.616 120.570 -0.129 0.000 2.614 564 I HA -0.027 4.142 4.170 -0.002 0.000 0.258 564 I C 2.279 178.257 176.117 -0.232 0.000 1.189 564 I CA 1.697 62.867 61.300 -0.215 0.000 1.462 564 I CB -0.378 37.285 38.000 -0.562 0.000 1.092 564 I HN 0.886 nan 8.210 nan 0.000 0.442 565 Q N -0.143 119.529 119.800 -0.214 0.000 2.083 565 Q HA -0.094 4.244 4.340 -0.002 0.000 0.198 565 Q C 2.308 178.239 176.000 -0.115 0.000 0.969 565 Q CA 2.109 57.802 55.803 -0.182 0.000 0.838 565 Q CB -0.421 28.237 28.738 -0.133 0.000 0.900 565 Q HN 0.437 nan 8.270 nan 0.000 0.436 566 S N -0.260 115.388 115.700 -0.088 0.000 2.406 566 S HA -0.027 4.442 4.470 -0.002 0.000 0.228 566 S C 1.625 176.169 174.600 -0.093 0.000 1.020 566 S CA 0.718 58.877 58.200 -0.068 0.000 0.965 566 S CB -0.297 62.878 63.200 -0.043 0.000 0.798 566 S HN 0.408 nan 8.310 nan 0.000 0.488 567 L N 1.094 122.241 121.223 -0.126 0.000 2.012 567 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 567 L C 1.857 178.628 176.870 -0.166 0.000 1.073 567 L CA 1.609 56.328 54.840 -0.201 0.000 0.748 567 L CB -0.380 41.498 42.059 -0.302 0.000 0.891 567 L HN 0.241 nan 8.230 nan 0.000 0.431 568 I N -1.804 118.692 120.570 -0.124 0.000 2.353 568 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 568 I C 2.581 178.648 176.117 -0.084 0.000 1.119 568 I CA 0.986 62.227 61.300 -0.098 0.000 1.417 568 I CB -0.606 37.340 38.000 -0.090 0.000 1.078 568 I HN 0.395 nan 8.210 nan 0.000 0.421 569 c N 0.948 119.502 118.600 -0.077 0.000 2.388 569 c HA -0.216 4.353 4.570 -0.002 0.000 0.277 569 c C 2.783 176.841 174.090 -0.053 0.000 1.210 569 c CA 1.430 57.727 56.329 -0.054 0.000 1.743 569 c CB -1.218 41.266 42.510 -0.043 0.000 2.047 569 c HN 0.542 nan 8.230 nan 0.000 0.458 570 N N 0.907 119.571 118.700 -0.061 0.000 2.309 570 N HA -0.057 4.682 4.740 -0.002 0.000 0.182 570 N C 1.111 176.579 175.510 -0.070 0.000 1.018 570 N CA 1.096 54.111 53.050 -0.057 0.000 0.876 570 N CB -0.519 37.936 38.487 -0.054 0.000 0.972 570 N HN 0.676 nan 8.380 nan 0.000 0.434 571 N N 0.036 118.683 118.700 -0.088 0.000 2.294 571 N HA 0.067 4.806 4.740 -0.002 0.000 0.186 571 N C -0.116 175.332 175.510 -0.103 0.000 1.107 571 N CA 0.114 53.103 53.050 -0.101 0.000 0.884 571 N CB 1.389 39.805 38.487 -0.118 0.000 1.030 571 N HN -0.055 nan 8.380 nan 0.000 0.482 572 V N 1.892 121.754 119.914 -0.086 0.000 2.472 572 V HA 0.157 4.276 4.120 -0.002 0.000 0.290 572 V C 1.492 177.553 176.094 -0.056 0.000 1.037 572 V CA -0.686 61.569 62.300 -0.075 0.000 0.908 572 V CB 2.109 33.894 31.823 -0.063 0.000 0.985 572 V HN -0.091 nan 8.190 nan 0.000 0.454 573 K N 3.818 124.187 120.400 -0.053 0.000 2.229 573 K HA -0.223 4.096 4.320 -0.002 0.000 0.211 573 K C 1.041 177.629 176.600 -0.020 0.000 1.044 573 K CA 2.184 58.450 56.287 -0.035 0.000 0.935 573 K CB -0.485 32.003 32.500 -0.021 0.000 0.732 573 K HN 1.031 nan 8.250 nan 0.000 0.478 574 G N -2.382 106.411 108.800 -0.012 0.000 4.632 574 G HA2 0.180 4.139 3.960 -0.002 0.000 0.244 574 G HA3 0.180 4.139 3.960 -0.002 0.000 0.244 574 G C -0.492 174.410 174.900 0.003 0.000 1.070 574 G CA -0.198 44.901 45.100 -0.003 0.000 0.791 574 G HN 0.251 nan 8.290 nan 0.000 0.544 575 c N 0.356 118.952 118.600 -0.007 0.000 3.447 575 c HA -0.114 4.455 4.570 -0.002 0.000 0.270 575 c C -1.250 172.851 174.090 0.019 0.000 1.417 575 c CA -0.675 55.653 56.329 -0.002 0.000 2.101 575 c CB -1.744 40.768 42.510 0.003 0.000 1.375 575 c HN 0.527 nan 8.230 nan 0.000 0.564 576 P HA 0.158 nan 4.420 nan 0.000 0.265 576 P C 0.096 177.416 177.300 0.033 0.000 1.193 576 P CA 0.086 63.208 63.100 0.036 0.000 0.765 576 P CB 0.331 32.036 31.700 0.008 0.000 0.823 577 F N 4.116 124.056 119.950 -0.016 0.000 2.506 577 F HA 0.381 4.906 4.527 -0.002 0.000 0.351 577 F C -0.001 175.782 175.800 -0.027 0.000 1.136 577 F CA 0.757 58.742 58.000 -0.026 0.000 1.298 577 F CB 0.414 39.402 39.000 -0.020 0.000 1.145 577 F HN 0.331 nan 8.300 nan 0.000 0.593 578 T N 2.408 116.086 114.554 -1.459 0.000 2.731 578 T HA 0.657 5.006 4.350 -0.002 0.000 0.300 578 T C -1.016 172.963 174.700 -1.201 0.000 1.283 578 T CA -0.827 60.615 62.100 -1.096 0.000 1.005 578 T CB 1.352 69.916 68.868 -0.507 0.000 1.420 578 T HN 0.835 nan 8.240 nan 0.000 0.503 579 S N -1.336 113.944 115.700 -0.699 0.000 2.707 579 S HA 0.412 4.880 4.470 -0.002 0.000 0.270 579 S C -1.593 172.785 174.600 -0.372 0.000 1.031 579 S CA -0.660 57.204 58.200 -0.560 0.000 0.866 579 S CB 0.126 63.169 63.200 -0.262 0.000 1.114 579 S HN 0.524 nan 8.310 nan 0.000 0.465 580 F N 2.123 122.001 119.950 -0.119 0.000 2.664 580 F HA 0.459 4.985 4.527 -0.002 0.000 0.301 580 F C 0.810 176.427 175.800 -0.304 0.000 1.126 580 F CA -0.338 57.541 58.000 -0.200 0.000 1.373 580 F CB -0.501 38.324 39.000 -0.292 0.000 1.042 580 F HN 0.442 nan 8.300 nan 0.000 0.535 581 N N -0.534 118.197 118.700 0.051 0.000 2.352 581 N HA 0.265 5.004 4.740 -0.002 0.000 0.291 581 N C -1.166 174.411 175.510 0.111 0.000 1.040 581 N CA -0.389 52.735 53.050 0.123 0.000 0.864 581 N CB 1.976 40.584 38.487 0.202 0.000 1.440 581 N HN -0.144 nan 8.380 nan 0.000 0.483 582 V N 5.794 125.758 119.914 0.084 0.000 2.324 582 V HA 0.062 4.181 4.120 -0.002 0.000 0.244 582 V C 0.302 176.446 176.094 0.083 0.000 1.144 582 V CA -0.237 62.114 62.300 0.084 0.000 1.158 582 V CB -1.003 30.850 31.823 0.050 0.000 1.254 582 V HN 0.829 nan 8.190 nan 0.000 0.492 583 Q N 0.000 119.876 119.800 0.126 0.000 2.315 583 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 583 Q CA 0.000 55.863 55.803 0.101 0.000 1.022 583 Q CB 0.000 28.786 28.738 0.079 0.000 1.108 583 Q HN 0.000 nan 8.270 nan 0.000 0.481