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 1v3b_1_B DATA FIRST_RESID 142 DATA SEQUENCE ITHDVGIKPL NPDDFWRcTS GLPSLMKTPK IRLMPGPGLL AMPTTVDGcI DATA SEQUENCE RTPSLVINDL IYAYTSNLIT RGcQDIGKSY QVLQIGIITV NSDLVPDLNP DATA SEQUENCE RISHTFNIND NRKScSLALL NTDVYQLcST PKVDERSDYA SPGIEDIVLD DATA SEQUENCE IVNYDGSIST TRFKNNNISF DQPYAALYPS VGPGIYYKGK IIFLGYGGLE DATA SEQUENCE HPINENVIcN TTGcPGKTQR DcNQASHSPW FSDRRMVNSI IVVDKGLNSI DATA SEQUENCE PKLKVWTISM RQNYWGSEGR LLLLGNKIYI YTRSTSWHSK LQLGIIDITD DATA SEQUENCE YSDIRIKWTW HNVLSRPGNN EcPWGHScPD GcITGVYTDA YPLNPTGSIV DATA SEQUENCE SSVILDSQKS RVNPVITYST ATERVNELAI LNRTLSAGYT TTScITHYNK DATA SEQUENCE GYcFHIVEIN HKSLNTLQPM LFKTEIPKSc S 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 142 I HA 0.000 nan 4.170 nan 0.000 0.288 142 I C 0.000 176.018 176.117 -0.165 0.000 1.063 142 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 142 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 143 T N -1.951 112.535 114.554 -0.113 0.000 2.831 143 T HA 0.502 4.852 4.350 0.000 0.000 0.287 143 T C -0.290 174.375 174.700 -0.059 0.000 1.070 143 T CA -0.591 61.394 62.100 -0.190 0.000 1.010 143 T CB 1.309 70.066 68.868 -0.185 0.000 1.264 143 T HN 0.051 nan 8.240 nan 0.000 0.532 144 H N 1.060 120.132 119.070 0.003 0.000 2.998 144 H HA 0.186 4.742 4.556 0.000 0.000 0.353 144 H C 0.114 175.449 175.328 0.011 0.000 1.099 144 H CA 0.303 56.362 56.048 0.017 0.000 1.393 144 H CB 0.125 29.898 29.762 0.019 0.000 1.343 144 H HN 0.614 nan 8.280 nan 0.000 0.609 145 D N 0.341 120.826 120.400 0.141 0.000 2.419 145 D HA -0.035 4.605 4.640 0.000 0.000 0.236 145 D C 0.397 176.754 176.300 0.096 0.000 1.165 145 D CA -0.163 53.891 54.000 0.090 0.000 0.882 145 D CB 0.877 41.706 40.800 0.047 0.000 1.201 145 D HN 0.183 nan 8.370 nan 0.000 0.443 146 V N 1.545 121.524 119.914 0.110 0.000 2.788 146 V HA 0.314 4.434 4.120 0.000 0.000 0.307 146 V C 1.474 177.582 176.094 0.024 0.000 1.069 146 V CA 1.536 63.895 62.300 0.099 0.000 1.173 146 V CB 0.610 32.523 31.823 0.150 0.000 0.925 146 V HN 0.879 nan 8.190 nan 0.000 0.492 147 G N 4.966 113.687 108.800 -0.133 0.000 2.199 147 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 147 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 147 G C 0.055 174.794 174.900 -0.269 0.000 0.982 147 G CA 0.259 45.013 45.100 -0.577 0.000 0.632 147 G HN 0.840 nan 8.290 nan 0.000 0.529 148 I N 1.891 122.419 120.570 -0.071 0.000 2.331 148 I HA 0.523 4.693 4.170 0.000 0.000 0.292 148 I C 0.417 176.517 176.117 -0.028 0.000 0.998 148 I CA -0.447 60.818 61.300 -0.058 0.000 1.267 148 I CB 1.345 39.263 38.000 -0.136 0.000 1.386 148 I HN 0.317 nan 8.210 nan 0.000 0.476 149 K N 5.626 126.013 120.400 -0.021 0.000 2.556 149 K HA 0.623 4.943 4.320 0.000 0.000 0.274 149 K C -3.128 173.489 176.600 0.028 0.000 0.966 149 K CA -2.106 54.201 56.287 0.033 0.000 0.865 149 K CB 1.475 34.014 32.500 0.065 0.000 1.444 149 K HN 0.014 nan 8.250 nan 0.000 0.433 150 P HA -0.032 nan 4.420 nan 0.000 0.265 150 P C -0.503 176.857 177.300 0.099 0.000 1.193 150 P CA -0.240 62.922 63.100 0.104 0.000 0.765 150 P CB 0.407 32.212 31.700 0.176 0.000 0.823 151 L N 3.824 125.075 121.223 0.047 0.000 2.462 151 L HA 0.147 4.487 4.340 0.000 0.000 0.272 151 L C 0.425 177.406 176.870 0.186 0.000 1.166 151 L CA -0.019 54.835 54.840 0.024 0.000 0.880 151 L CB 0.041 41.970 42.059 -0.217 0.000 1.142 151 L HN 0.304 nan 8.230 nan 0.000 0.473 152 N N 6.676 125.481 118.700 0.175 0.000 2.501 152 N HA 0.332 5.072 4.740 0.000 0.000 0.245 152 N C -2.069 173.594 175.510 0.254 0.000 0.974 152 N CA -2.374 50.796 53.050 0.201 0.000 0.941 152 N CB 1.641 40.236 38.487 0.180 0.000 1.122 152 N HN 0.307 nan 8.380 nan 0.000 0.507 153 P HA -0.155 nan 4.420 nan 0.000 0.217 153 P C 0.828 178.329 177.300 0.335 0.000 1.148 153 P CA 1.025 64.307 63.100 0.304 0.000 0.834 153 P CB 0.383 32.186 31.700 0.171 0.000 0.783 154 D N -0.928 119.628 120.400 0.260 0.000 2.149 154 D HA -0.168 4.472 4.640 0.000 0.000 0.198 154 D C 1.107 177.533 176.300 0.210 0.000 0.990 154 D CA 1.188 55.319 54.000 0.219 0.000 0.839 154 D CB -0.029 40.874 40.800 0.172 0.000 0.948 154 D HN 0.122 nan 8.370 nan 0.000 0.460 155 D N -0.776 119.758 120.400 0.224 0.000 2.216 155 D HA -0.059 4.581 4.640 0.000 0.000 0.208 155 D C 1.667 178.109 176.300 0.237 0.000 0.960 155 D CA 0.127 54.245 54.000 0.196 0.000 0.861 155 D CB -0.421 40.488 40.800 0.182 0.000 0.985 155 D HN 0.217 nan 8.370 nan 0.000 0.493 156 F N 0.198 120.243 119.950 0.159 0.000 2.163 156 F HA 0.001 4.528 4.527 0.000 0.000 0.297 156 F C 1.000 176.917 175.800 0.195 0.000 1.094 156 F CA 0.678 58.779 58.000 0.167 0.000 1.290 156 F CB 0.082 39.208 39.000 0.210 0.000 1.017 156 F HN -0.029 nan 8.300 nan 0.000 0.483 157 W N 4.848 126.192 121.300 0.073 0.000 1.496 157 W HA 0.282 4.942 4.660 0.000 0.000 0.422 157 W C -0.499 175.983 176.519 -0.063 0.000 0.638 157 W CA -0.134 57.181 57.345 -0.049 0.000 2.105 157 W CB -0.430 29.090 29.460 0.100 0.000 1.639 157 W HN -0.024 nan 8.180 nan 0.000 0.304 158 R N 0.755 121.081 120.500 -0.291 0.000 2.799 158 R HA 0.540 4.880 4.340 0.000 0.000 0.270 158 R C -1.398 174.727 176.300 -0.292 0.000 1.010 158 R CA -0.604 55.368 56.100 -0.213 0.000 0.916 158 R CB 2.135 32.393 30.300 -0.070 0.000 1.228 158 R HN -0.013 nan 8.270 nan 0.000 0.469 159 c N 0.108 118.581 118.600 -0.211 0.000 2.797 159 c HA 0.307 4.877 4.570 0.000 0.000 0.306 159 c C 1.652 175.671 174.090 -0.119 0.000 1.207 159 c CA -0.538 55.674 56.329 -0.195 0.000 1.507 159 c CB 2.146 44.528 42.510 -0.213 0.000 2.028 159 c HN 1.023 nan 8.230 nan 0.000 0.475 160 T N -1.220 113.274 114.554 -0.101 0.000 3.043 160 T HA 0.115 4.465 4.350 0.000 0.000 0.263 160 T C 0.474 175.137 174.700 -0.062 0.000 1.094 160 T CA 0.870 62.930 62.100 -0.067 0.000 1.127 160 T CB -0.143 68.691 68.868 -0.057 0.000 0.905 160 T HN 0.963 nan 8.240 nan 0.000 0.490 161 S N -0.896 114.759 115.700 -0.075 0.000 2.537 161 S HA 0.676 5.146 4.470 0.000 0.000 0.271 161 S C 0.087 174.639 174.600 -0.079 0.000 1.148 161 S CA -0.404 57.757 58.200 -0.064 0.000 0.868 161 S CB 1.510 64.679 63.200 -0.052 0.000 1.115 161 S HN 1.427 nan 8.310 nan 0.000 0.461 162 G N 0.783 109.542 108.800 -0.068 0.000 2.681 162 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 162 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 162 G C -1.301 173.544 174.900 -0.092 0.000 1.353 162 G CA -0.353 44.703 45.100 -0.074 0.000 0.872 162 G HN 1.183 nan 8.290 nan 0.000 0.557 163 L N 1.627 122.789 121.223 -0.103 0.000 2.354 163 L HA 0.608 4.948 4.340 0.000 0.000 0.269 163 L C -1.866 174.874 176.870 -0.216 0.000 1.005 163 L CA -2.063 52.703 54.840 -0.123 0.000 0.819 163 L CB 2.713 44.739 42.059 -0.054 0.000 1.311 163 L HN 0.554 nan 8.230 nan 0.000 0.423 164 P HA 0.268 nan 4.420 nan 0.000 0.282 164 P C -1.234 175.793 177.300 -0.455 0.000 1.249 164 P CA -0.246 62.454 63.100 -0.666 0.000 0.806 164 P CB 1.740 32.648 31.700 -1.320 0.000 0.984 165 S N 1.450 116.936 115.700 -0.357 0.000 2.611 165 S HA 0.479 4.949 4.470 0.000 0.000 0.268 165 S C -0.795 173.877 174.600 0.119 0.000 1.156 165 S CA -1.003 57.241 58.200 0.074 0.000 0.817 165 S CB 0.481 63.734 63.200 0.088 0.000 1.122 165 S HN 0.242 nan 8.310 nan 0.000 0.466 166 L N 1.363 122.759 121.223 0.289 0.000 2.371 166 L HA 0.453 4.793 4.340 0.000 0.000 0.272 166 L C -0.025 176.899 176.870 0.090 0.000 1.124 166 L CA -0.381 54.583 54.840 0.207 0.000 0.816 166 L CB 0.684 42.885 42.059 0.237 0.000 1.129 166 L HN 0.632 nan 8.230 nan 0.000 0.448 167 M N 2.601 122.221 119.600 0.032 0.000 2.367 167 M HA 0.319 4.799 4.480 0.000 0.000 0.339 167 M C 0.586 176.898 176.300 0.020 0.000 1.177 167 M CA -0.480 54.826 55.300 0.010 0.000 1.068 167 M CB 1.667 34.254 32.600 -0.022 0.000 1.602 167 M HN 0.409 nan 8.290 nan 0.000 0.457 168 K N 0.358 120.771 120.400 0.023 0.000 2.305 168 K HA 0.054 4.374 4.320 0.000 0.000 0.199 168 K C 0.252 176.861 176.600 0.015 0.000 1.047 168 K CA 0.849 57.152 56.287 0.027 0.000 0.976 168 K CB 0.252 32.768 32.500 0.026 0.000 0.765 168 K HN 0.896 nan 8.250 nan 0.000 0.474 169 T N -0.491 114.066 114.554 0.004 0.000 2.923 169 T HA 0.345 4.695 4.350 0.000 0.000 0.311 169 T C -2.922 171.771 174.700 -0.011 0.000 1.183 169 T CA -1.928 60.172 62.100 -0.001 0.000 1.020 169 T CB 2.098 70.967 68.868 0.001 0.000 1.165 169 T HN -0.185 nan 8.240 nan 0.000 0.482 170 P HA 0.267 nan 4.420 nan 0.000 0.271 170 P C -0.444 176.855 177.300 -0.002 0.000 1.218 170 P CA -0.545 62.552 63.100 -0.005 0.000 0.780 170 P CB 0.816 32.513 31.700 -0.005 0.000 0.901 171 K N 2.349 122.753 120.400 0.007 0.000 2.485 171 K HA 0.070 4.390 4.320 0.000 0.000 0.277 171 K C 0.819 177.431 176.600 0.020 0.000 0.990 171 K CA -0.346 55.951 56.287 0.016 0.000 0.994 171 K CB -0.125 32.385 32.500 0.017 0.000 0.906 171 K HN 0.470 nan 8.250 nan 0.000 0.488 172 I N 0.744 121.335 120.570 0.035 0.000 2.948 172 I HA 0.106 4.276 4.170 0.000 0.000 0.290 172 I C -0.211 175.939 176.117 0.056 0.000 1.226 172 I CA -0.078 61.251 61.300 0.048 0.000 1.413 172 I CB 0.526 38.596 38.000 0.118 0.000 1.352 172 I HN 0.540 nan 8.210 nan 0.000 0.597 173 R N 4.297 124.836 120.500 0.065 0.000 2.795 173 R HA 0.636 4.976 4.340 0.000 0.000 0.275 173 R C -1.136 175.223 176.300 0.098 0.000 0.981 173 R CA -1.050 55.090 56.100 0.068 0.000 0.917 173 R CB 2.144 32.478 30.300 0.056 0.000 1.202 173 R HN 0.579 nan 8.270 nan 0.000 0.469 174 L N 2.590 123.878 121.223 0.108 0.000 2.439 174 L HA 0.313 4.653 4.340 0.000 0.000 0.269 174 L C 0.180 177.123 176.870 0.122 0.000 1.179 174 L CA 0.141 55.071 54.840 0.150 0.000 0.828 174 L CB 0.511 42.683 42.059 0.188 0.000 1.106 174 L HN 0.436 nan 8.230 nan 0.000 0.467 175 M N 4.859 124.535 119.600 0.126 0.000 2.055 175 M HA 0.313 4.793 4.480 0.000 0.000 0.347 175 M C -2.141 174.203 176.300 0.075 0.000 1.123 175 M CA -1.757 53.596 55.300 0.090 0.000 1.035 175 M CB 0.995 33.645 32.600 0.083 0.000 1.484 175 M HN 0.303 nan 8.290 nan 0.000 0.428 176 P HA 0.610 nan 4.420 nan 0.000 0.277 176 P C 0.083 177.392 177.300 0.015 0.000 1.276 176 P CA 0.088 63.211 63.100 0.038 0.000 0.788 176 P CB 0.847 32.570 31.700 0.038 0.000 1.114 177 G N -0.996 107.803 108.800 -0.001 0.000 2.334 177 G HA2 0.198 4.158 3.960 0.000 0.000 0.566 177 G HA3 0.198 4.158 3.960 0.000 0.000 0.566 177 G C -3.112 171.770 174.900 -0.030 0.000 1.413 177 G CA -0.827 44.267 45.100 -0.012 0.000 0.993 177 G HN 0.655 nan 8.290 nan 0.000 0.642 178 P HA 0.544 nan 4.420 nan 0.000 0.275 178 P C 0.371 177.633 177.300 -0.064 0.000 1.227 178 P CA 0.334 63.407 63.100 -0.045 0.000 0.781 178 P CB 1.456 33.136 31.700 -0.034 0.000 0.906 179 G N 1.700 110.450 108.800 -0.084 0.000 2.432 179 G HA2 0.566 4.526 3.960 0.000 0.000 0.331 179 G HA3 0.566 4.526 3.960 0.000 0.000 0.331 179 G C -1.347 173.496 174.900 -0.094 0.000 1.170 179 G CA -0.591 44.442 45.100 -0.113 0.000 0.943 179 G HN 0.561 nan 8.290 nan 0.000 0.483 180 L N 2.383 123.543 121.223 -0.105 0.000 2.490 180 L HA 0.451 4.791 4.340 0.000 0.000 0.256 180 L C -1.046 175.773 176.870 -0.085 0.000 1.089 180 L CA -0.268 54.530 54.840 -0.071 0.000 0.916 180 L CB 0.636 42.669 42.059 -0.045 0.000 1.188 180 L HN 0.336 nan 8.230 nan 0.000 0.476 181 L N 2.171 123.343 121.223 -0.085 0.000 2.346 181 L HA 0.646 4.986 4.340 0.000 0.000 0.274 181 L C 0.725 177.622 176.870 0.044 0.000 1.007 181 L CA -0.720 54.079 54.840 -0.069 0.000 0.818 181 L CB 2.056 44.020 42.059 -0.158 0.000 1.284 181 L HN 0.516 nan 8.230 nan 0.000 0.424 182 A N 4.118 127.020 122.820 0.136 0.000 2.561 182 A HA 0.406 4.726 4.320 0.000 0.000 0.234 182 A C -0.074 177.552 177.584 0.069 0.000 1.055 182 A CA 0.319 52.409 52.037 0.088 0.000 0.756 182 A CB 0.106 19.166 19.000 0.100 0.000 0.986 182 A HN 0.780 nan 8.150 nan 0.000 0.505 183 M N 1.210 120.830 119.600 0.034 0.000 2.691 183 M HA 0.781 5.261 4.480 0.000 0.000 0.293 183 M C -2.934 173.376 176.300 0.016 0.000 1.259 183 M CA -2.128 53.193 55.300 0.035 0.000 0.827 183 M CB 1.253 33.873 32.600 0.034 0.000 1.753 183 M HN 0.267 nan 8.290 nan 0.000 0.465 184 P HA 0.348 nan 4.420 nan 0.000 0.276 184 P C -0.139 177.163 177.300 0.003 0.000 1.252 184 P CA -0.373 62.736 63.100 0.015 0.000 0.802 184 P CB 0.644 32.369 31.700 0.041 0.000 1.035 185 T N -4.094 110.455 114.554 -0.009 0.000 3.248 185 T HA 0.315 4.665 4.350 0.000 0.000 0.271 185 T C 0.081 174.788 174.700 0.011 0.000 1.005 185 T CA -0.328 61.767 62.100 -0.008 0.000 0.902 185 T CB -1.031 67.820 68.868 -0.029 0.000 1.102 185 T HN 0.553 nan 8.240 nan 0.000 0.548 186 T N -2.623 111.946 114.554 0.025 0.000 2.933 186 T HA 0.501 4.851 4.350 0.000 0.000 0.305 186 T C 0.696 175.418 174.700 0.036 0.000 1.092 186 T CA -0.533 61.585 62.100 0.031 0.000 1.008 186 T CB 1.801 70.694 68.868 0.041 0.000 1.102 186 T HN -0.143 nan 8.240 nan 0.000 0.469 187 V N 1.454 121.388 119.914 0.033 0.000 2.809 187 V HA -0.006 4.114 4.120 0.000 0.000 0.256 187 V C 1.652 177.775 176.094 0.048 0.000 1.080 187 V CA 2.293 64.617 62.300 0.039 0.000 1.102 187 V CB -0.659 31.180 31.823 0.028 0.000 0.705 187 V HN 0.993 nan 8.190 nan 0.000 0.475 188 D N -0.378 120.049 120.400 0.045 0.000 2.349 188 D HA 0.151 4.791 4.640 0.000 0.000 0.214 188 D C 1.025 177.357 176.300 0.053 0.000 1.063 188 D CA 0.472 54.500 54.000 0.048 0.000 0.847 188 D CB -0.310 40.514 40.800 0.040 0.000 0.933 188 D HN 0.405 nan 8.370 nan 0.000 0.513 189 G N -0.067 108.767 108.800 0.057 0.000 2.594 189 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 189 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 189 G C -0.592 174.344 174.900 0.060 0.000 1.229 189 G CA -0.264 44.873 45.100 0.062 0.000 0.843 189 G HN 0.388 nan 8.290 nan 0.000 0.578 190 c N 2.084 120.717 118.600 0.056 0.000 2.698 190 c HA 0.682 5.252 4.570 0.000 0.000 0.309 190 c C -0.780 173.333 174.090 0.039 0.000 1.186 190 c CA -1.000 55.354 56.329 0.043 0.000 1.474 190 c CB 0.629 43.161 42.510 0.037 0.000 2.020 190 c HN 0.561 nan 8.230 nan 0.000 0.474 191 I N 6.088 126.673 120.570 0.025 0.000 2.406 191 I HA 0.610 4.780 4.170 0.000 0.000 0.290 191 I C -0.053 176.059 176.117 -0.008 0.000 0.999 191 I CA -0.303 61.009 61.300 0.020 0.000 1.124 191 I CB 1.475 39.496 38.000 0.035 0.000 1.289 191 I HN 0.664 nan 8.210 nan 0.000 0.441 192 R N 2.612 123.092 120.500 -0.033 0.000 2.912 192 R HA 0.473 4.813 4.340 0.000 0.000 0.262 192 R C -0.131 176.069 176.300 -0.166 0.000 1.057 192 R CA -0.552 55.502 56.100 -0.077 0.000 0.981 192 R CB 1.006 31.276 30.300 -0.051 0.000 1.201 192 R HN 0.772 nan 8.270 nan 0.000 0.484 193 T N -1.444 112.941 114.554 -0.281 0.000 3.506 193 T HA -0.107 4.243 4.350 0.000 0.000 0.407 193 T C -2.082 172.275 174.700 -0.573 0.000 0.766 193 T CA -0.210 61.582 62.100 -0.513 0.000 2.070 193 T CB -1.704 66.998 68.868 -0.277 0.000 1.712 193 T HN 0.451 nan 8.240 nan 0.000 0.692 194 P HA 0.493 nan 4.420 nan 0.000 0.271 194 P C -0.250 176.866 177.300 -0.307 0.000 1.216 194 P CA -0.113 62.775 63.100 -0.354 0.000 0.771 194 P CB 1.546 33.267 31.700 0.036 0.000 0.864 195 S N 2.584 118.188 115.700 -0.161 0.000 2.557 195 S HA 0.602 5.072 4.470 0.000 0.000 0.291 195 S C -1.302 173.408 174.600 0.183 0.000 1.116 195 S CA -0.654 57.587 58.200 0.068 0.000 0.992 195 S CB 0.385 63.597 63.200 0.019 0.000 1.028 195 S HN 0.359 nan 8.310 nan 0.000 0.484 196 L N 5.767 127.172 121.223 0.303 0.000 2.385 196 L HA 0.879 5.219 4.340 0.000 0.000 0.273 196 L C -1.173 175.866 176.870 0.282 0.000 0.990 196 L CA -0.492 54.553 54.840 0.341 0.000 0.821 196 L CB 1.677 43.928 42.059 0.319 0.000 1.279 196 L HN 0.493 nan 8.230 nan 0.000 0.412 197 V N 6.459 126.543 119.914 0.283 0.000 2.789 197 V HA 0.693 4.813 4.120 0.000 0.000 0.311 197 V C -0.985 175.270 176.094 0.268 0.000 1.073 197 V CA -0.417 62.033 62.300 0.249 0.000 0.921 197 V CB 2.191 34.144 31.823 0.216 0.000 1.009 197 V HN 0.726 nan 8.190 nan 0.000 0.426 198 I N 6.322 127.040 120.570 0.246 0.000 2.619 198 I HA 0.549 4.719 4.170 0.000 0.000 0.292 198 I C -0.797 175.467 176.117 0.246 0.000 1.100 198 I CA -0.611 60.851 61.300 0.269 0.000 1.043 198 I CB 2.318 40.447 38.000 0.214 0.000 1.239 198 I HN 0.844 nan 8.210 nan 0.000 0.420 199 N N 2.542 121.403 118.700 0.269 0.000 3.201 199 N HA 0.306 5.046 4.740 0.000 0.000 0.344 199 N C 0.027 175.704 175.510 0.279 0.000 1.465 199 N CA -0.640 52.541 53.050 0.218 0.000 0.731 199 N CB 0.343 38.917 38.487 0.145 0.000 1.677 199 N HN 0.323 nan 8.380 nan 0.000 0.631 200 D N -0.702 119.810 120.400 0.186 0.000 2.310 200 D HA 0.069 4.709 4.640 0.000 0.000 0.212 200 D C 1.251 177.627 176.300 0.127 0.000 0.965 200 D CA 0.859 54.974 54.000 0.192 0.000 0.879 200 D CB 0.170 41.041 40.800 0.119 0.000 0.921 200 D HN 0.446 nan 8.370 nan 0.000 0.510 201 L N -0.687 120.479 121.223 -0.095 0.000 2.526 201 L HA 0.291 4.631 4.340 0.000 0.000 0.210 201 L C 1.116 177.411 176.870 -0.957 0.000 1.048 201 L CA 0.127 54.710 54.840 -0.428 0.000 0.852 201 L CB 0.198 42.104 42.059 -0.256 0.000 1.128 201 L HN -0.086 nan 8.230 nan 0.000 0.482 202 I N -3.359 116.901 120.570 -0.517 0.000 3.354 202 I HA 0.516 4.687 4.170 0.000 0.000 0.316 202 I C -1.230 175.006 176.117 0.198 0.000 1.182 202 I CA -1.109 60.019 61.300 -0.287 0.000 0.942 202 I CB 2.149 40.030 38.000 -0.199 0.000 1.299 202 I HN -0.014 nan 8.210 nan 0.000 0.473 203 Y N 0.752 121.147 120.300 0.159 0.000 2.605 203 Y HA 0.966 5.516 4.550 0.000 0.000 0.343 203 Y C -1.026 174.959 175.900 0.142 0.000 1.036 203 Y CA -1.029 57.163 58.100 0.154 0.000 1.065 203 Y CB 1.547 40.063 38.460 0.093 0.000 1.288 203 Y HN 0.912 nan 8.280 nan 0.000 0.481 204 A N 1.789 124.683 122.820 0.122 0.000 2.515 204 A HA 0.695 5.015 4.320 0.000 0.000 0.298 204 A C -2.552 175.226 177.584 0.324 0.000 1.059 204 A CA -0.735 51.328 52.037 0.044 0.000 0.698 204 A CB 1.480 20.533 19.000 0.088 0.000 1.289 204 A HN 1.055 nan 8.150 nan 0.000 0.404 205 Y N 0.475 120.868 120.300 0.155 0.000 2.421 205 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 205 Y C -0.504 175.471 175.900 0.124 0.000 0.996 205 Y CA -0.180 58.027 58.100 0.180 0.000 1.046 205 Y CB 2.164 40.762 38.460 0.230 0.000 1.226 205 Y HN 0.823 nan 8.280 nan 0.000 0.445 206 T N 4.334 118.554 114.554 -0.558 0.000 2.900 206 T HA 0.788 5.138 4.350 0.000 0.000 0.295 206 T C -1.479 172.848 174.700 -0.621 0.000 1.044 206 T CA -0.229 61.614 62.100 -0.429 0.000 0.995 206 T CB 0.800 69.589 68.868 -0.131 0.000 1.072 206 T HN 0.922 nan 8.240 nan 0.000 0.473 207 S N 3.412 118.885 115.700 -0.377 0.000 2.570 207 S HA 0.553 5.023 4.470 0.000 0.000 0.270 207 S C -1.293 173.249 174.600 -0.096 0.000 1.149 207 S CA -1.072 56.967 58.200 -0.269 0.000 0.837 207 S CB 1.592 64.660 63.200 -0.221 0.000 1.124 207 S HN 0.730 nan 8.310 nan 0.000 0.465 208 N N 0.669 119.327 118.700 -0.069 0.000 2.419 208 N HA 0.465 5.205 4.740 0.000 0.000 0.277 208 N C -1.716 173.816 175.510 0.037 0.000 1.006 208 N CA -0.481 52.567 53.050 -0.003 0.000 0.923 208 N CB 1.183 39.654 38.487 -0.027 0.000 1.140 208 N HN 0.633 nan 8.380 nan 0.000 0.488 209 L N 5.699 126.985 121.223 0.104 0.000 2.305 209 L HA 0.578 4.918 4.340 0.000 0.000 0.284 209 L C -1.179 175.788 176.870 0.161 0.000 1.013 209 L CA -0.456 54.464 54.840 0.132 0.000 0.819 209 L CB 0.902 43.056 42.059 0.159 0.000 1.227 209 L HN 0.436 nan 8.230 nan 0.000 0.417 210 I N 4.313 124.946 120.570 0.106 0.000 2.378 210 I HA 0.273 4.443 4.170 0.000 0.000 0.291 210 I C 1.297 177.471 176.117 0.095 0.000 0.992 210 I CA -0.291 61.058 61.300 0.081 0.000 1.154 210 I CB 2.022 40.050 38.000 0.047 0.000 1.315 210 I HN 0.781 nan 8.210 nan 0.000 0.448 211 T N 2.340 116.956 114.554 0.103 0.000 3.035 211 T HA 0.047 4.397 4.350 0.000 0.000 0.268 211 T C 0.778 175.519 174.700 0.068 0.000 1.109 211 T CA 0.697 62.859 62.100 0.104 0.000 1.119 211 T CB -0.094 68.845 68.868 0.119 0.000 0.900 211 T HN 0.512 nan 8.240 nan 0.000 0.503 212 R N 0.501 121.032 120.500 0.052 0.000 2.575 212 R HA 0.592 4.932 4.340 0.000 0.000 0.292 212 R C 0.346 176.668 176.300 0.038 0.000 1.246 212 R CA 0.192 56.317 56.100 0.042 0.000 0.973 212 R CB 1.445 31.765 30.300 0.033 0.000 1.187 212 R HN 0.474 nan 8.270 nan 0.000 0.478 213 G N 0.619 109.443 108.800 0.040 0.000 2.829 213 G HA2 -0.261 3.699 3.960 0.000 0.000 0.628 213 G HA3 -0.261 3.699 3.960 0.000 0.000 0.628 213 G C 0.326 175.248 174.900 0.036 0.000 1.412 213 G CA -0.374 44.748 45.100 0.037 0.000 0.864 213 G HN 0.656 nan 8.290 nan 0.000 0.544 214 c N 1.280 119.900 118.600 0.034 0.000 2.791 214 c HA 0.347 4.917 4.570 0.000 0.000 0.270 214 c C 0.744 174.852 174.090 0.030 0.000 1.257 214 c CA -0.166 56.182 56.329 0.031 0.000 1.699 214 c CB -1.024 41.505 42.510 0.031 0.000 1.904 214 c HN 0.609 nan 8.230 nan 0.000 0.603 215 Q N 1.112 120.930 119.800 0.030 0.000 2.215 215 Q HA 0.314 4.654 4.340 0.000 0.000 0.256 215 Q C -0.633 175.381 176.000 0.022 0.000 0.972 215 Q CA -0.480 55.341 55.803 0.029 0.000 0.889 215 Q CB 0.598 29.355 28.738 0.032 0.000 1.281 215 Q HN 0.219 nan 8.270 nan 0.000 0.456 216 D N 1.310 121.722 120.400 0.020 0.000 2.493 216 D HA 0.014 4.654 4.640 0.000 0.000 0.240 216 D C 0.432 176.739 176.300 0.012 0.000 1.142 216 D CA 0.247 54.255 54.000 0.014 0.000 0.872 216 D CB 0.360 41.169 40.800 0.015 0.000 1.173 216 D HN 0.587 nan 8.370 nan 0.000 0.467 217 I N 0.218 120.792 120.570 0.006 0.000 3.966 217 I HA 0.435 4.605 4.170 0.000 0.000 0.324 217 I C 1.178 177.291 176.117 -0.006 0.000 1.517 217 I CA -0.368 60.934 61.300 0.003 0.000 1.117 217 I CB 0.302 38.304 38.000 0.004 0.000 1.190 217 I HN 0.508 nan 8.210 nan 0.000 0.466 218 G N 1.571 110.366 108.800 -0.008 0.000 2.179 218 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 218 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 218 G C 0.080 174.960 174.900 -0.032 0.000 0.977 218 G CA 0.131 45.222 45.100 -0.015 0.000 0.641 218 G HN 0.439 nan 8.290 nan 0.000 0.533 219 K N -0.098 120.276 120.400 -0.043 0.000 2.527 219 K HA 0.700 5.020 4.320 0.000 0.000 0.260 219 K C -0.570 175.975 176.600 -0.093 0.000 0.937 219 K CA 0.063 56.300 56.287 -0.084 0.000 0.826 219 K CB 2.426 34.866 32.500 -0.100 0.000 1.359 219 K HN 1.042 nan 8.250 nan 0.000 0.434 220 S N 0.329 115.939 115.700 -0.149 0.000 2.678 220 S HA 0.366 4.836 4.470 0.000 0.000 0.290 220 S C -1.630 172.898 174.600 -0.119 0.000 1.047 220 S CA -1.019 57.119 58.200 -0.103 0.000 0.851 220 S CB 0.076 63.270 63.200 -0.009 0.000 1.058 220 S HN 0.425 nan 8.310 nan 0.000 0.451 221 Y N 0.940 121.262 120.300 0.037 0.000 2.320 221 Y HA 0.697 5.247 4.550 0.000 0.000 0.324 221 Y C 0.596 176.536 175.900 0.068 0.000 1.190 221 Y CA -0.312 57.825 58.100 0.061 0.000 1.215 221 Y CB 1.087 39.578 38.460 0.053 0.000 1.221 221 Y HN 0.793 nan 8.280 nan 0.000 0.486 222 Q N 1.648 121.621 119.800 0.289 0.000 2.322 222 Q HA 0.582 4.922 4.340 0.000 0.000 0.265 222 Q C -1.853 174.338 176.000 0.318 0.000 0.985 222 Q CA -0.626 55.302 55.803 0.209 0.000 0.849 222 Q CB 1.504 30.305 28.738 0.106 0.000 1.274 222 Q HN 0.544 nan 8.270 nan 0.000 0.449 223 V N 5.342 125.369 119.914 0.188 0.000 2.378 223 V HA 0.446 4.566 4.120 0.000 0.000 0.288 223 V C -0.909 175.268 176.094 0.139 0.000 1.016 223 V CA -0.881 61.512 62.300 0.156 0.000 0.840 223 V CB 1.273 33.141 31.823 0.074 0.000 0.994 223 V HN 0.739 nan 8.190 nan 0.000 0.431 224 L N 5.072 126.426 121.223 0.218 0.000 2.296 224 L HA 0.602 4.942 4.340 0.000 0.000 0.286 224 L C -0.309 176.654 176.870 0.156 0.000 1.023 224 L CA 0.197 55.165 54.840 0.214 0.000 0.812 224 L CB 1.562 43.859 42.059 0.397 0.000 1.223 224 L HN 0.817 nan 8.230 nan 0.000 0.421 225 Q N 5.421 125.310 119.800 0.147 0.000 2.333 225 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 225 Q C -1.715 174.284 176.000 -0.002 0.000 1.012 225 Q CA -0.594 55.269 55.803 0.101 0.000 0.824 225 Q CB 1.573 30.445 28.738 0.223 0.000 1.290 225 Q HN 0.791 nan 8.270 nan 0.000 0.449 226 I N 2.829 123.338 120.570 -0.101 0.000 2.545 226 I HA 0.777 4.947 4.170 0.000 0.000 0.292 226 I C 0.201 176.140 176.117 -0.297 0.000 1.040 226 I CA -0.728 60.444 61.300 -0.214 0.000 1.068 226 I CB 2.294 40.290 38.000 -0.007 0.000 1.251 226 I HN 0.858 nan 8.210 nan 0.000 0.424 227 G N 5.330 113.794 108.800 -0.560 0.000 2.588 227 G HA2 0.716 4.676 3.960 0.000 0.000 0.281 227 G HA3 0.716 4.676 3.960 0.000 0.000 0.281 227 G C -1.400 173.501 174.900 0.002 0.000 1.223 227 G CA -0.556 44.435 45.100 -0.181 0.000 0.871 227 G HN 0.692 nan 8.290 nan 0.000 0.492 228 I N -2.374 118.387 120.570 0.318 0.000 3.174 228 I HA 0.727 4.897 4.170 0.000 0.000 0.313 228 I C -1.200 175.182 176.117 0.440 0.000 1.155 228 I CA -1.493 60.047 61.300 0.400 0.000 0.977 228 I CB 2.418 40.536 38.000 0.198 0.000 1.248 228 I HN 0.369 nan 8.210 nan 0.000 0.453 229 I N 2.413 123.258 120.570 0.458 0.000 2.321 229 I HA 0.435 4.605 4.170 0.000 0.000 0.291 229 I C -0.103 176.046 176.117 0.054 0.000 0.998 229 I CA -0.168 61.175 61.300 0.071 0.000 1.227 229 I CB 1.787 39.674 38.000 -0.189 0.000 1.368 229 I HN 0.792 nan 8.210 nan 0.000 0.466 230 T N 2.409 116.963 114.554 0.000 0.000 2.901 230 T HA 0.560 4.910 4.350 0.000 0.000 0.293 230 T C -0.408 174.244 174.700 -0.080 0.000 1.084 230 T CA -0.796 61.293 62.100 -0.019 0.000 1.008 230 T CB 1.793 70.675 68.868 0.023 0.000 1.170 230 T HN 0.098 nan 8.240 nan 0.000 0.509 231 V N 3.851 123.714 119.914 -0.085 0.000 2.508 231 V HA 0.279 4.399 4.120 0.000 0.000 0.281 231 V C 0.726 176.794 176.094 -0.044 0.000 1.041 231 V CA -0.538 61.703 62.300 -0.098 0.000 1.016 231 V CB -0.156 31.642 31.823 -0.040 0.000 0.984 231 V HN 1.047 nan 8.190 nan 0.000 0.478 232 N N 3.420 122.090 118.700 -0.051 0.000 2.566 232 N HA 0.149 4.889 4.740 0.000 0.000 0.299 232 N C 1.406 176.908 175.510 -0.013 0.000 1.277 232 N CA -0.109 52.925 53.050 -0.027 0.000 0.965 232 N CB 0.175 38.643 38.487 -0.032 0.000 1.142 232 N HN 0.467 nan 8.380 nan 0.000 0.596 233 S N -1.842 113.854 115.700 -0.007 0.000 2.442 233 S HA -0.131 4.339 4.470 0.000 0.000 0.236 233 S C 0.357 174.959 174.600 0.003 0.000 1.007 233 S CA 0.994 59.194 58.200 0.001 0.000 0.965 233 S CB -0.504 62.696 63.200 0.001 0.000 0.773 233 S HN 0.545 nan 8.310 nan 0.000 0.504 234 D N 1.282 121.680 120.400 -0.002 0.000 2.328 234 D HA 0.278 4.918 4.640 0.000 0.000 0.221 234 D C 0.680 176.984 176.300 0.007 0.000 1.072 234 D CA 0.112 54.114 54.000 0.004 0.000 0.850 234 D CB 0.052 40.854 40.800 0.004 0.000 0.922 234 D HN 0.439 nan 8.370 nan 0.000 0.516 235 L N -0.689 120.536 121.223 0.003 0.000 4.089 235 L HA -0.203 4.137 4.340 0.000 0.000 0.408 235 L C -0.086 176.783 176.870 -0.002 0.000 1.184 235 L CA 0.102 54.954 54.840 0.019 0.000 0.947 235 L CB -2.280 39.806 42.059 0.045 0.000 2.066 235 L HN -0.012 nan 8.230 nan 0.000 0.851 236 V N -4.282 115.585 119.914 -0.079 0.000 2.914 236 V HA 0.816 4.936 4.120 0.000 0.000 0.314 236 V C -2.391 173.521 176.094 -0.304 0.000 1.084 236 V CA -2.386 59.778 62.300 -0.228 0.000 0.963 236 V CB 1.870 33.546 31.823 -0.245 0.000 1.025 236 V HN -0.106 nan 8.190 nan 0.000 0.432 237 P HA 0.364 nan 4.420 nan 0.000 0.266 237 P C -1.064 176.155 177.300 -0.134 0.000 1.195 237 P CA 0.587 63.462 63.100 -0.376 0.000 0.768 237 P CB 0.340 31.742 31.700 -0.497 0.000 0.838 238 D N 1.213 121.606 120.400 -0.011 0.000 2.655 238 D HA 0.288 4.928 4.640 0.000 0.000 0.229 238 D C -0.861 175.368 176.300 -0.118 0.000 1.229 238 D CA -0.562 53.473 54.000 0.058 0.000 0.807 238 D CB 1.329 42.122 40.800 -0.012 0.000 1.514 238 D HN 0.088 nan 8.370 nan 0.000 0.444 239 L N 2.222 123.236 121.223 -0.350 0.000 2.453 239 L HA 0.252 4.592 4.340 0.000 0.000 0.272 239 L C 0.678 177.461 176.870 -0.145 0.000 1.182 239 L CA 0.153 54.672 54.840 -0.536 0.000 0.858 239 L CB 0.290 41.841 42.059 -0.847 0.000 1.120 239 L HN 0.326 nan 8.230 nan 0.000 0.474 240 N N 4.707 123.449 118.700 0.071 0.000 2.664 240 N HA 0.311 5.051 4.740 0.000 0.000 0.257 240 N C -2.637 173.002 175.510 0.216 0.000 1.108 240 N CA -1.478 51.642 53.050 0.115 0.000 0.822 240 N CB 1.514 40.058 38.487 0.094 0.000 1.199 240 N HN 0.287 nan 8.380 nan 0.000 0.529 241 P HA 0.096 nan 4.420 nan 0.000 0.271 241 P C -0.168 177.154 177.300 0.037 0.000 1.216 241 P CA -0.182 62.992 63.100 0.125 0.000 0.771 241 P CB 1.389 33.148 31.700 0.099 0.000 0.864 242 R N 2.435 122.927 120.500 -0.013 0.000 2.191 242 R HA 0.362 4.702 4.340 0.000 0.000 0.196 242 R C 1.007 177.228 176.300 -0.132 0.000 0.991 242 R CA 0.585 56.654 56.100 -0.051 0.000 1.075 242 R CB -0.399 29.880 30.300 -0.035 0.000 1.040 242 R HN 0.613 nan 8.270 nan 0.000 0.526 243 I N -3.505 116.961 120.570 -0.174 0.000 3.006 243 I HA 0.601 4.771 4.170 0.000 0.000 0.306 243 I C -0.931 175.022 176.117 -0.274 0.000 1.250 243 I CA -0.988 60.156 61.300 -0.261 0.000 0.996 243 I CB 2.590 40.374 38.000 -0.360 0.000 1.261 243 I HN -0.168 nan 8.210 nan 0.000 0.442 244 S N 1.166 116.631 115.700 -0.391 0.000 2.549 244 S HA 0.641 5.111 4.470 0.000 0.000 0.280 244 S C -1.446 172.822 174.600 -0.554 0.000 1.109 244 S CA -0.436 57.576 58.200 -0.312 0.000 0.905 244 S CB 1.406 64.516 63.200 -0.150 0.000 1.081 244 S HN 0.779 nan 8.310 nan 0.000 0.477 245 H N 1.471 120.473 119.070 -0.112 0.000 2.759 245 H HA 0.370 4.926 4.556 0.000 0.000 0.354 245 H C -0.937 174.243 175.328 -0.246 0.000 1.074 245 H CA -0.502 55.399 56.048 -0.244 0.000 1.226 245 H CB 1.878 31.413 29.762 -0.380 0.000 1.648 245 H HN 0.478 nan 8.280 nan 0.000 0.529 246 T N 4.213 118.677 114.554 -0.150 0.000 2.756 246 T HA 0.302 4.652 4.350 0.000 0.000 0.290 246 T C 0.135 174.760 174.700 -0.126 0.000 0.985 246 T CA -0.505 61.565 62.100 -0.051 0.000 0.955 246 T CB 0.030 68.877 68.868 -0.035 0.000 0.930 246 T HN 0.183 nan 8.240 nan 0.000 0.451 247 F N 2.599 122.621 119.950 0.120 0.000 2.389 247 F HA 0.289 4.816 4.527 0.000 0.000 0.337 247 F C 1.277 177.141 175.800 0.106 0.000 1.112 247 F CA -0.990 57.061 58.000 0.084 0.000 1.192 247 F CB 0.518 39.544 39.000 0.043 0.000 1.185 247 F HN 0.405 nan 8.300 nan 0.000 0.552 248 N N 3.294 122.123 118.700 0.216 0.000 2.236 248 N HA -0.170 4.570 4.740 0.000 0.000 0.274 248 N C 1.092 176.604 175.510 0.003 0.000 1.339 248 N CA 0.452 53.562 53.050 0.100 0.000 0.845 248 N CB 0.191 38.719 38.487 0.069 0.000 1.091 248 N HN 0.808 nan 8.380 nan 0.000 0.489 249 I N 3.699 124.161 120.570 -0.179 0.000 2.335 249 I HA -0.335 3.835 4.170 0.000 0.000 0.251 249 I C 1.112 177.095 176.117 -0.222 0.000 1.129 249 I CA 1.450 62.482 61.300 -0.448 0.000 1.402 249 I CB -0.000 37.450 38.000 -0.916 0.000 1.069 249 I HN 0.622 nan 8.210 nan 0.000 0.424 250 N N 0.482 119.104 118.700 -0.130 0.000 2.396 250 N HA -0.147 4.593 4.740 0.000 0.000 0.180 250 N C 1.093 176.573 175.510 -0.051 0.000 1.028 250 N CA 0.832 53.833 53.050 -0.081 0.000 0.893 250 N CB 0.030 38.484 38.487 -0.054 0.000 0.967 250 N HN 0.327 nan 8.380 nan 0.000 0.440 251 D N 0.721 121.101 120.400 -0.034 0.000 2.219 251 D HA -0.112 4.528 4.640 0.000 0.000 0.205 251 D C 0.285 176.569 176.300 -0.026 0.000 0.970 251 D CA 0.684 54.673 54.000 -0.018 0.000 0.851 251 D CB -0.407 40.397 40.800 0.006 0.000 0.943 251 D HN 0.129 nan 8.370 nan 0.000 0.488 252 N N 0.875 119.552 118.700 -0.037 0.000 2.714 252 N HA -0.229 4.511 4.740 0.000 0.000 0.252 252 N C -0.929 174.569 175.510 -0.021 0.000 1.014 252 N CA 0.232 53.263 53.050 -0.033 0.000 0.735 252 N CB -0.901 37.568 38.487 -0.031 0.000 0.924 252 N HN 0.186 nan 8.380 nan 0.000 0.540 253 R N 0.586 121.069 120.500 -0.028 0.000 2.640 253 R HA 0.187 4.527 4.340 0.000 0.000 0.270 253 R C 0.190 176.473 176.300 -0.028 0.000 1.024 253 R CA 0.215 56.288 56.100 -0.046 0.000 1.085 253 R CB 0.515 30.755 30.300 -0.100 0.000 0.963 253 R HN 0.155 nan 8.270 nan 0.000 0.426 254 K N 0.220 120.611 120.400 -0.015 0.000 2.512 254 K HA 0.161 4.481 4.320 0.000 0.000 0.263 254 K C -0.210 176.395 176.600 0.008 0.000 0.966 254 K CA -0.833 55.451 56.287 -0.005 0.000 0.851 254 K CB 2.034 34.541 32.500 0.013 0.000 1.395 254 K HN 0.560 nan 8.250 nan 0.000 0.440 255 S N 0.142 115.841 115.700 -0.003 0.000 3.581 255 S HA -0.179 4.291 4.470 0.000 0.000 0.354 255 S C 0.039 174.652 174.600 0.022 0.000 1.059 255 S CA 0.353 58.572 58.200 0.032 0.000 1.060 255 S CB -1.562 61.690 63.200 0.088 0.000 0.908 255 S HN 0.562 nan 8.310 nan 0.000 0.475 256 c N 2.161 120.740 118.600 -0.034 0.000 2.662 256 c HA 0.562 5.132 4.570 0.000 0.000 0.420 256 c C 1.160 175.242 174.090 -0.013 0.000 1.314 256 c CA -0.344 55.947 56.329 -0.063 0.000 1.963 256 c CB 0.681 43.129 42.510 -0.103 0.000 2.686 256 c HN 0.682 nan 8.230 nan 0.000 0.609 257 S N 1.734 117.432 115.700 -0.004 0.000 2.568 257 S HA 0.778 5.248 4.470 0.000 0.000 0.302 257 S C -0.691 174.084 174.600 0.291 0.000 1.082 257 S CA -0.492 57.803 58.200 0.158 0.000 1.009 257 S CB 0.939 64.290 63.200 0.252 0.000 1.069 257 S HN 0.533 nan 8.310 nan 0.000 0.500 258 L N 1.532 122.981 121.223 0.377 0.000 2.333 258 L HA 0.947 5.287 4.340 0.000 0.000 0.269 258 L C -0.275 176.800 176.870 0.341 0.000 1.010 258 L CA -0.771 54.302 54.840 0.388 0.000 0.818 258 L CB 1.827 44.024 42.059 0.230 0.000 1.306 258 L HN 0.742 nan 8.230 nan 0.000 0.430 259 A N 2.327 125.285 122.820 0.229 0.000 2.572 259 A HA 0.849 5.169 4.320 0.000 0.000 0.295 259 A C -1.492 176.126 177.584 0.057 0.000 1.072 259 A CA -0.484 51.526 52.037 -0.044 0.000 0.691 259 A CB 1.600 20.253 19.000 -0.578 0.000 1.291 259 A HN 0.579 nan 8.150 nan 0.000 0.404 260 L N 1.184 122.415 121.223 0.013 0.000 2.346 260 L HA 0.640 4.980 4.340 0.000 0.000 0.274 260 L C -0.685 176.111 176.870 -0.123 0.000 1.007 260 L CA -0.525 54.331 54.840 0.027 0.000 0.818 260 L CB 1.934 44.029 42.059 0.061 0.000 1.284 260 L HN 0.661 nan 8.230 nan 0.000 0.424 261 L N 4.085 125.205 121.223 -0.171 0.000 2.417 261 L HA 0.392 4.732 4.340 0.000 0.000 0.259 261 L C 0.034 176.752 176.870 -0.254 0.000 1.023 261 L CA 0.107 54.638 54.840 -0.516 0.000 0.901 261 L CB 0.146 41.852 42.059 -0.589 0.000 1.227 261 L HN 0.901 nan 8.230 nan 0.000 0.454 262 N N 0.805 119.399 118.700 -0.178 0.000 1.629 262 N HA -0.343 4.397 4.740 0.000 0.000 0.153 262 N C 0.567 176.026 175.510 -0.086 0.000 0.652 262 N CA 2.114 55.111 53.050 -0.088 0.000 1.156 262 N CB -0.764 37.675 38.487 -0.079 0.000 1.324 262 N HN 0.664 nan 8.380 nan 0.000 0.449 263 T N -1.784 112.717 114.554 -0.087 0.000 3.145 263 T HA 0.253 4.603 4.350 0.000 0.000 0.255 263 T C -0.511 174.208 174.700 0.032 0.000 1.039 263 T CA -0.050 61.987 62.100 -0.105 0.000 0.928 263 T CB 0.062 68.784 68.868 -0.243 0.000 1.029 263 T HN 0.211 nan 8.240 nan 0.000 0.554 264 D N 1.427 121.857 120.400 0.051 0.000 2.225 264 D HA 0.479 5.119 4.640 0.000 0.000 0.249 264 D C -0.520 175.878 176.300 0.164 0.000 1.052 264 D CA -0.414 53.654 54.000 0.112 0.000 0.909 264 D CB 2.113 43.009 40.800 0.159 0.000 1.186 264 D HN 0.058 nan 8.370 nan 0.000 0.431 265 V N 2.782 122.782 119.914 0.144 0.000 2.435 265 V HA 0.219 4.339 4.120 0.000 0.000 0.290 265 V C -0.792 175.411 176.094 0.182 0.000 1.030 265 V CA -0.688 61.724 62.300 0.187 0.000 0.881 265 V CB 0.834 32.743 31.823 0.143 0.000 0.983 265 V HN 0.371 nan 8.190 nan 0.000 0.445 266 Y N 3.299 123.669 120.300 0.116 0.000 2.331 266 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 266 Y C 0.306 176.389 175.900 0.304 0.000 0.976 266 Y CA -0.441 57.783 58.100 0.207 0.000 1.137 266 Y CB 1.590 40.200 38.460 0.250 0.000 1.172 266 Y HN 0.599 nan 8.280 nan 0.000 0.478 267 Q N 4.229 124.157 119.800 0.213 0.000 2.341 267 Q HA 0.506 4.846 4.340 0.000 0.000 0.268 267 Q C -2.007 173.916 176.000 -0.128 0.000 1.013 267 Q CA -0.986 54.857 55.803 0.066 0.000 0.798 267 Q CB 1.200 29.882 28.738 -0.094 0.000 1.253 267 Q HN 0.710 nan 8.270 nan 0.000 0.457 268 L N 4.512 125.517 121.223 -0.363 0.000 2.282 268 L HA 0.589 4.929 4.340 0.000 0.000 0.288 268 L C -1.458 175.205 176.870 -0.345 0.000 1.033 268 L CA 0.016 54.517 54.840 -0.564 0.000 0.807 268 L CB 1.231 42.507 42.059 -1.305 0.000 1.209 268 L HN 0.862 nan 8.230 nan 0.000 0.423 269 c N 1.773 120.227 118.600 -0.242 0.000 3.080 269 c HA 0.744 5.314 4.570 0.000 0.000 0.307 269 c C 0.001 174.033 174.090 -0.097 0.000 1.311 269 c CA -0.867 55.371 56.329 -0.151 0.000 1.533 269 c CB 2.035 44.449 42.510 -0.159 0.000 1.970 269 c HN 0.798 nan 8.230 nan 0.000 0.467 270 S N 0.227 115.916 115.700 -0.019 0.000 2.565 270 S HA 0.739 5.209 4.470 0.000 0.000 0.290 270 S C -0.035 174.576 174.600 0.018 0.000 1.150 270 S CA -0.111 58.099 58.200 0.017 0.000 1.058 270 S CB 0.810 64.124 63.200 0.190 0.000 1.032 270 S HN 0.973 nan 8.310 nan 0.000 0.510 271 T N 2.013 116.569 114.554 0.004 0.000 3.401 271 T HA 0.454 4.804 4.350 0.000 0.000 0.341 271 T C -2.741 171.969 174.700 0.017 0.000 1.674 271 T CA -1.516 60.585 62.100 0.003 0.000 1.600 271 T CB 0.536 69.394 68.868 -0.018 0.000 0.974 271 T HN 0.480 nan 8.240 nan 0.000 0.672 272 P HA 0.259 nan 4.420 nan 0.000 0.268 272 P C -0.168 177.154 177.300 0.037 0.000 1.204 272 P CA -0.279 62.864 63.100 0.072 0.000 0.768 272 P CB 1.219 33.020 31.700 0.169 0.000 0.842 273 K N 1.116 121.529 120.400 0.022 0.000 2.374 273 K HA 0.228 4.548 4.320 0.000 0.000 0.202 273 K C 0.396 177.004 176.600 0.014 0.000 1.040 273 K CA -0.081 56.212 56.287 0.010 0.000 1.085 273 K CB 0.535 33.033 32.500 -0.003 0.000 0.873 273 K HN 0.409 nan 8.250 nan 0.000 0.539 274 V N -1.543 118.388 119.914 0.028 0.000 3.159 274 V HA 0.376 4.496 4.120 0.000 0.000 0.308 274 V C -1.097 175.027 176.094 0.050 0.000 1.190 274 V CA -1.582 60.735 62.300 0.028 0.000 1.037 274 V CB 1.684 33.519 31.823 0.020 0.000 1.060 274 V HN 0.143 nan 8.190 nan 0.000 0.437 275 D N -0.085 120.339 120.400 0.039 0.000 2.384 275 D HA 0.141 4.781 4.640 0.000 0.000 0.244 275 D C 1.015 177.374 176.300 0.097 0.000 1.251 275 D CA 0.315 54.345 54.000 0.050 0.000 0.961 275 D CB 0.756 41.566 40.800 0.016 0.000 1.116 275 D HN 0.863 nan 8.370 nan 0.000 0.484 276 E N -0.252 120.023 120.200 0.125 0.000 2.033 276 E HA -0.309 4.041 4.350 0.000 0.000 0.199 276 E C 1.946 178.742 176.600 0.326 0.000 1.011 276 E CA 1.158 57.719 56.400 0.267 0.000 0.815 276 E CB 0.045 29.898 29.700 0.255 0.000 0.755 276 E HN 0.401 nan 8.360 nan 0.000 0.451 277 R N -0.079 120.446 120.500 0.042 0.000 2.120 277 R HA -0.059 4.281 4.340 0.000 0.000 0.234 277 R C 2.584 178.880 176.300 -0.005 0.000 1.123 277 R CA 1.263 57.285 56.100 -0.130 0.000 0.975 277 R CB -0.097 29.843 30.300 -0.600 0.000 0.866 277 R HN 0.094 nan 8.270 nan 0.000 0.446 278 S N 0.591 116.296 115.700 0.007 0.000 2.383 278 S HA -0.138 4.332 4.470 0.000 0.000 0.227 278 S C 1.397 176.032 174.600 0.058 0.000 1.026 278 S CA 1.235 59.443 58.200 0.014 0.000 0.981 278 S CB -0.176 63.025 63.200 0.002 0.000 0.818 278 S HN 0.317 nan 8.310 nan 0.000 0.472 279 D N 0.461 120.925 120.400 0.108 0.000 2.097 279 D HA -0.121 4.519 4.640 0.000 0.000 0.195 279 D C 1.589 177.896 176.300 0.012 0.000 0.989 279 D CA 1.319 55.347 54.000 0.047 0.000 0.827 279 D CB -0.248 40.602 40.800 0.083 0.000 0.966 279 D HN 0.425 nan 8.370 nan 0.000 0.456 280 Y N 0.671 121.018 120.300 0.078 0.000 2.224 280 Y HA -0.031 4.519 4.550 0.000 0.000 0.289 280 Y C 2.511 178.425 175.900 0.023 0.000 1.146 280 Y CA 1.236 59.386 58.100 0.083 0.000 1.182 280 Y CB -0.568 38.026 38.460 0.223 0.000 0.983 280 Y HN 0.024 nan 8.280 nan 0.000 0.524 281 A N -0.195 122.716 122.820 0.152 0.000 1.933 281 A HA -0.122 4.198 4.320 0.000 0.000 0.218 281 A C 1.449 179.045 177.584 0.020 0.000 1.175 281 A CA 1.223 53.298 52.037 0.064 0.000 0.628 281 A CB -0.968 18.046 19.000 0.024 0.000 0.814 281 A HN 0.345 nan 8.150 nan 0.000 0.444 282 S N 0.131 115.830 115.700 -0.002 0.000 2.499 282 S HA 0.556 5.026 4.470 0.000 0.000 0.279 282 S C -2.931 171.623 174.600 -0.077 0.000 1.219 282 S CA -1.722 56.456 58.200 -0.037 0.000 1.062 282 S CB 1.114 64.290 63.200 -0.040 0.000 0.978 282 S HN 0.066 nan 8.310 nan 0.000 0.489 283 P HA 0.468 nan 4.420 nan 0.000 0.272 283 P C 0.465 177.678 177.300 -0.145 0.000 1.223 283 P CA 0.954 63.976 63.100 -0.129 0.000 0.784 283 P CB 0.260 31.895 31.700 -0.109 0.000 0.923 284 G N 1.571 110.250 108.800 -0.200 0.000 2.879 284 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 284 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 284 G C -0.437 174.343 174.900 -0.200 0.000 1.115 284 G CA -0.396 44.583 45.100 -0.201 0.000 0.770 284 G HN 0.673 nan 8.290 nan 0.000 0.601 285 I N -1.335 119.108 120.570 -0.210 0.000 2.797 285 I HA 0.822 4.992 4.170 0.000 0.000 0.310 285 I C 0.384 176.396 176.117 -0.174 0.000 0.990 285 I CA -1.201 59.962 61.300 -0.228 0.000 1.228 285 I CB 1.155 39.018 38.000 -0.230 0.000 1.406 285 I HN 0.467 nan 8.210 nan 0.000 0.534 286 E N 2.238 122.309 120.200 -0.214 0.000 2.392 286 E HA 0.125 4.475 4.350 0.000 0.000 0.259 286 E C -0.819 175.712 176.600 -0.115 0.000 1.108 286 E CA -0.282 56.038 56.400 -0.134 0.000 0.916 286 E CB 0.439 30.075 29.700 -0.107 0.000 0.989 286 E HN 0.544 nan 8.360 nan 0.000 0.432 287 D N 0.810 121.174 120.400 -0.061 0.000 2.419 287 D HA 0.098 4.738 4.640 0.000 0.000 0.236 287 D C 0.040 176.314 176.300 -0.043 0.000 1.165 287 D CA 0.575 54.557 54.000 -0.031 0.000 0.882 287 D CB 0.437 41.226 40.800 -0.018 0.000 1.201 287 D HN 0.217 nan 8.370 nan 0.000 0.443 288 I N 0.940 121.508 120.570 -0.005 0.000 2.569 288 I HA 0.301 4.471 4.170 0.000 0.000 0.296 288 I C -0.574 175.590 176.117 0.079 0.000 1.028 288 I CA -0.903 60.379 61.300 -0.030 0.000 1.082 288 I CB 2.062 39.988 38.000 -0.124 0.000 1.264 288 I HN -0.061 nan 8.210 nan 0.000 0.429 289 V N 6.189 126.111 119.914 0.014 0.000 2.680 289 V HA 0.459 4.579 4.120 0.000 0.000 0.309 289 V C -0.798 175.295 176.094 -0.001 0.000 1.052 289 V CA -0.727 61.597 62.300 0.040 0.000 0.908 289 V CB 2.288 34.083 31.823 -0.046 0.000 1.001 289 V HN 0.412 nan 8.190 nan 0.000 0.431 290 L N 4.182 125.460 121.223 0.091 0.000 2.325 290 L HA 0.679 5.019 4.340 0.000 0.000 0.281 290 L C -0.778 176.077 176.870 -0.025 0.000 1.004 290 L CA 0.155 55.017 54.840 0.037 0.000 0.823 290 L CB 1.584 43.760 42.059 0.195 0.000 1.236 290 L HN 0.572 nan 8.230 nan 0.000 0.415 291 D N 6.218 126.553 120.400 -0.108 0.000 2.192 291 D HA 0.480 5.120 4.640 0.000 0.000 0.246 291 D C -0.528 175.684 176.300 -0.146 0.000 1.042 291 D CA 0.101 54.033 54.000 -0.112 0.000 0.847 291 D CB 2.433 43.102 40.800 -0.218 0.000 1.186 291 D HN 0.442 nan 8.370 nan 0.000 0.461 292 I N 1.618 122.081 120.570 -0.180 0.000 2.418 292 I HA 0.229 4.399 4.170 0.000 0.000 0.287 292 I C -0.564 175.442 176.117 -0.186 0.000 1.008 292 I CA -0.902 60.185 61.300 -0.355 0.000 1.104 292 I CB 2.045 39.733 38.000 -0.519 0.000 1.264 292 I HN -0.083 nan 8.210 nan 0.000 0.438 293 V N 5.734 125.568 119.914 -0.134 0.000 2.409 293 V HA 0.346 4.466 4.120 0.000 0.000 0.291 293 V C 0.006 176.077 176.094 -0.040 0.000 1.020 293 V CA -0.756 61.484 62.300 -0.099 0.000 0.848 293 V CB 1.455 33.224 31.823 -0.091 0.000 0.990 293 V HN 0.715 nan 8.190 nan 0.000 0.430 294 N N 1.867 120.547 118.700 -0.034 0.000 2.408 294 N HA 0.241 4.981 4.740 0.000 0.000 0.260 294 N C 0.418 175.985 175.510 0.096 0.000 1.242 294 N CA -0.644 52.428 53.050 0.038 0.000 0.959 294 N CB 0.886 39.385 38.487 0.021 0.000 1.201 294 N HN 0.690 nan 8.380 nan 0.000 0.511 295 Y N 1.229 121.527 120.300 -0.003 0.000 2.274 295 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 295 Y C 1.526 177.437 175.900 0.018 0.000 1.145 295 Y CA 1.553 59.656 58.100 0.005 0.000 1.203 295 Y CB -0.392 38.063 38.460 -0.010 0.000 0.984 295 Y HN 0.663 nan 8.280 nan 0.000 0.533 296 D N -1.817 118.591 120.400 0.013 0.000 2.309 296 D HA -0.013 4.627 4.640 0.000 0.000 0.212 296 D C 1.877 178.147 176.300 -0.050 0.000 0.968 296 D CA 1.246 55.223 54.000 -0.038 0.000 0.882 296 D CB -0.641 40.161 40.800 0.002 0.000 0.918 296 D HN 0.374 nan 8.370 nan 0.000 0.503 297 G N -0.444 108.342 108.800 -0.022 0.000 2.176 297 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 297 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 297 G C 0.301 175.174 174.900 -0.046 0.000 0.986 297 G CA 0.297 45.441 45.100 0.074 0.000 0.643 297 G HN 0.907 nan 8.290 nan 0.000 0.522 298 S N -0.181 115.478 115.700 -0.068 0.000 2.584 298 S HA 0.781 5.251 4.470 0.000 0.000 0.273 298 S C 0.076 174.600 174.600 -0.128 0.000 1.311 298 S CA -0.507 57.642 58.200 -0.083 0.000 1.034 298 S CB 1.680 64.852 63.200 -0.047 0.000 0.939 298 S HN 0.639 nan 8.310 nan 0.000 0.513 299 I N 2.115 122.610 120.570 -0.124 0.000 2.509 299 I HA 0.444 4.614 4.170 0.000 0.000 0.293 299 I C -0.193 175.890 176.117 -0.057 0.000 1.020 299 I CA -0.592 60.645 61.300 -0.105 0.000 1.088 299 I CB 2.347 40.277 38.000 -0.117 0.000 1.267 299 I HN 0.759 nan 8.210 nan 0.000 0.430 300 S N 3.850 119.517 115.700 -0.055 0.000 2.498 300 S HA 0.615 5.085 4.470 0.000 0.000 0.317 300 S C -0.677 173.902 174.600 -0.036 0.000 1.090 300 S CA -0.285 57.886 58.200 -0.048 0.000 1.089 300 S CB 1.234 64.397 63.200 -0.062 0.000 0.997 300 S HN 0.595 nan 8.310 nan 0.000 0.470 301 T N 4.125 118.666 114.554 -0.022 0.000 2.829 301 T HA 0.619 4.969 4.350 0.000 0.000 0.280 301 T C -0.869 173.794 174.700 -0.063 0.000 0.999 301 T CA -0.434 61.653 62.100 -0.022 0.000 0.983 301 T CB 1.689 70.568 68.868 0.018 0.000 0.968 301 T HN 0.648 nan 8.240 nan 0.000 0.446 302 T N 3.105 117.613 114.554 -0.077 0.000 2.848 302 T HA 0.483 4.833 4.350 0.000 0.000 0.285 302 T C -0.374 174.168 174.700 -0.264 0.000 0.995 302 T CA -0.749 61.224 62.100 -0.211 0.000 0.970 302 T CB 1.519 70.234 68.868 -0.256 0.000 0.976 302 T HN 0.442 nan 8.240 nan 0.000 0.441 303 R N 2.559 122.851 120.500 -0.347 0.000 2.346 303 R HA 0.567 4.907 4.340 0.000 0.000 0.311 303 R C -1.479 174.576 176.300 -0.410 0.000 0.983 303 R CA -0.531 55.425 56.100 -0.239 0.000 0.880 303 R CB 0.460 30.676 30.300 -0.139 0.000 1.100 303 R HN 0.466 nan 8.270 nan 0.000 0.453 304 F N 3.784 123.685 119.950 -0.080 0.000 2.449 304 F HA 0.425 4.952 4.527 0.000 0.000 0.342 304 F C 0.334 176.089 175.800 -0.074 0.000 1.127 304 F CA -0.681 57.270 58.000 -0.082 0.000 0.975 304 F CB 1.653 40.586 39.000 -0.112 0.000 1.146 304 F HN 0.265 nan 8.300 nan 0.000 0.444 305 K N 1.102 121.553 120.400 0.085 0.000 2.098 305 K HA 0.176 4.496 4.320 0.000 0.000 0.244 305 K C 0.850 177.501 176.600 0.085 0.000 1.014 305 K CA -0.633 55.683 56.287 0.048 0.000 0.917 305 K CB 0.964 33.471 32.500 0.011 0.000 1.072 305 K HN 0.543 nan 8.250 nan 0.000 0.477 306 N N 1.541 120.279 118.700 0.064 0.000 2.137 306 N HA -0.268 4.472 4.740 0.000 0.000 0.190 306 N C 1.352 176.966 175.510 0.173 0.000 1.017 306 N CA 2.286 55.410 53.050 0.123 0.000 0.859 306 N CB -0.163 38.328 38.487 0.006 0.000 1.002 306 N HN 0.637 nan 8.380 nan 0.000 0.428 307 N N -1.237 117.515 118.700 0.087 0.000 2.396 307 N HA -0.061 4.679 4.740 0.000 0.000 0.180 307 N C 0.874 176.431 175.510 0.079 0.000 1.028 307 N CA 1.129 54.223 53.050 0.074 0.000 0.893 307 N CB -0.282 38.224 38.487 0.031 0.000 0.967 307 N HN 0.336 nan 8.380 nan 0.000 0.440 308 N N -0.587 118.167 118.700 0.090 0.000 2.463 308 N HA 0.171 4.911 4.740 0.000 0.000 0.181 308 N C -0.446 175.124 175.510 0.100 0.000 1.078 308 N CA 0.251 53.366 53.050 0.109 0.000 0.902 308 N CB 0.263 38.848 38.487 0.164 0.000 0.970 308 N HN 0.279 nan 8.380 nan 0.000 0.451 309 I N 0.474 121.047 120.570 0.004 0.000 2.392 309 I HA 0.160 4.330 4.170 0.000 0.000 0.295 309 I C -0.285 175.615 176.117 -0.362 0.000 0.985 309 I CA -0.582 60.538 61.300 -0.300 0.000 1.221 309 I CB 1.689 39.298 38.000 -0.652 0.000 1.366 309 I HN -0.098 nan 8.210 nan 0.000 0.467 310 S N 6.008 121.455 115.700 -0.421 0.000 2.439 310 S HA 0.493 4.963 4.470 0.000 0.000 0.282 310 S C -0.559 173.714 174.600 -0.545 0.000 1.170 310 S CA -0.446 57.559 58.200 -0.324 0.000 1.054 310 S CB 0.048 63.091 63.200 -0.262 0.000 0.956 310 S HN 0.223 nan 8.310 nan 0.000 0.490 311 F N 2.119 121.913 119.950 -0.260 0.000 2.458 311 F HA 0.298 4.825 4.527 0.000 0.000 0.330 311 F C 1.497 177.136 175.800 -0.268 0.000 1.082 311 F CA -1.223 56.611 58.000 -0.276 0.000 0.995 311 F CB 1.020 39.944 39.000 -0.128 0.000 1.170 311 F HN 0.508 nan 8.300 nan 0.000 0.478 312 D N -0.108 120.226 120.400 -0.110 0.000 2.269 312 D HA -0.081 4.559 4.640 0.000 0.000 0.208 312 D C -0.043 176.295 176.300 0.063 0.000 0.963 312 D CA 0.783 54.715 54.000 -0.113 0.000 0.864 312 D CB -0.037 40.706 40.800 -0.094 0.000 0.936 312 D HN 0.716 nan 8.370 nan 0.000 0.505 313 Q N -1.365 118.527 119.800 0.153 0.000 2.522 313 Q HA 0.505 4.845 4.340 0.000 0.000 0.285 313 Q C -3.310 172.717 176.000 0.045 0.000 0.982 313 Q CA -1.985 53.867 55.803 0.083 0.000 0.805 313 Q CB 1.532 30.297 28.738 0.044 0.000 1.457 313 Q HN -0.235 nan 8.270 nan 0.000 0.394 314 P HA 0.134 nan 4.420 nan 0.000 0.271 314 P C -1.519 175.531 177.300 -0.418 0.000 1.218 314 P CA 0.170 63.055 63.100 -0.358 0.000 0.780 314 P CB 0.160 31.624 31.700 -0.392 0.000 0.901 315 Y N 0.021 119.904 120.300 -0.694 0.000 2.485 315 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 315 Y C 1.291 176.920 175.900 -0.453 0.000 0.998 315 Y CA -0.677 57.116 58.100 -0.511 0.000 1.059 315 Y CB 1.735 39.902 38.460 -0.487 0.000 1.234 315 Y HN 0.394 nan 8.280 nan 0.000 0.461 316 A N 1.889 124.561 122.820 -0.247 0.000 1.997 316 A HA 0.630 4.950 4.320 0.000 0.000 0.212 316 A C 0.503 177.898 177.584 -0.316 0.000 1.178 316 A CA 1.006 52.901 52.037 -0.237 0.000 0.698 316 A CB -0.039 18.859 19.000 -0.169 0.000 0.842 316 A HN 0.728 nan 8.150 nan 0.000 0.458 317 A N -1.022 121.558 122.820 -0.400 0.000 2.547 317 A HA 0.635 4.955 4.320 0.000 0.000 0.297 317 A C -1.688 175.610 177.584 -0.477 0.000 1.056 317 A CA -0.341 51.319 52.037 -0.629 0.000 0.688 317 A CB 1.194 19.459 19.000 -1.226 0.000 1.282 317 A HN 0.991 nan 8.150 nan 0.000 0.400 318 L N 1.888 122.713 121.223 -0.663 0.000 2.516 318 L HA 0.766 5.106 4.340 0.000 0.000 0.267 318 L C -2.108 174.294 176.870 -0.780 0.000 0.957 318 L CA -0.197 54.320 54.840 -0.538 0.000 0.860 318 L CB 1.209 43.019 42.059 -0.414 0.000 1.265 318 L HN 0.671 nan 8.230 nan 0.000 0.403 319 Y N 4.375 124.437 120.300 -0.397 0.000 2.536 319 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 319 Y C -2.284 173.528 175.900 -0.147 0.000 1.000 319 Y CA -2.271 55.650 58.100 -0.297 0.000 1.051 319 Y CB 1.922 40.168 38.460 -0.356 0.000 1.259 319 Y HN 0.479 nan 8.280 nan 0.000 0.468 320 P HA 0.000 nan 4.420 nan 0.000 0.269 320 P C 0.324 177.803 177.300 0.299 0.000 1.215 320 P CA 0.118 63.270 63.100 0.088 0.000 0.780 320 P CB 0.748 32.422 31.700 -0.044 0.000 0.898 321 S N 0.602 116.506 115.700 0.339 0.000 2.607 321 S HA -0.023 4.447 4.470 0.000 0.000 0.224 321 S C 1.212 175.990 174.600 0.298 0.000 0.969 321 S CA 0.666 59.113 58.200 0.411 0.000 0.927 321 S CB -0.962 62.453 63.200 0.359 0.000 0.772 321 S HN 0.288 nan 8.310 nan 0.000 0.533 322 V N -0.549 119.500 119.914 0.224 0.000 0.508 322 V HA -0.265 3.855 4.120 0.000 0.000 0.092 322 V C 1.575 177.762 176.094 0.155 0.000 2.282 322 V CA 1.558 63.932 62.300 0.123 0.000 3.591 322 V CB -2.360 29.495 31.823 0.053 0.000 0.878 322 V HN 0.868 nan 8.190 nan 0.000 0.919 323 G N 3.533 112.465 108.800 0.220 0.000 2.630 323 G HA2 0.401 4.362 3.960 0.000 0.000 0.236 323 G HA3 0.401 4.362 3.960 0.000 0.000 0.236 323 G C -1.796 173.289 174.900 0.309 0.000 1.248 323 G CA 0.364 45.664 45.100 0.333 0.000 0.844 323 G HN 0.602 nan 8.290 nan 0.000 0.588 324 P HA 0.223 nan 4.420 nan 0.000 0.272 324 P C 0.499 177.931 177.300 0.220 0.000 1.240 324 P CA 0.001 63.259 63.100 0.263 0.000 0.791 324 P CB 1.196 33.029 31.700 0.222 0.000 0.978 325 G N 0.114 108.986 108.800 0.120 0.000 2.671 325 G HA2 0.708 4.668 3.960 0.000 0.000 0.275 325 G HA3 0.708 4.668 3.960 0.000 0.000 0.275 325 G C -0.213 174.622 174.900 -0.107 0.000 1.368 325 G CA -0.997 44.057 45.100 -0.076 0.000 1.044 325 G HN 0.667 nan 8.290 nan 0.000 0.543 326 I N -3.928 116.551 120.570 -0.153 0.000 3.145 326 I HA 0.679 4.849 4.170 0.000 0.000 0.313 326 I C -1.782 174.331 176.117 -0.007 0.000 1.122 326 I CA -1.342 59.933 61.300 -0.043 0.000 0.987 326 I CB 2.651 40.642 38.000 -0.015 0.000 1.236 326 I HN 0.371 nan 8.210 nan 0.000 0.453 327 Y N 3.283 123.544 120.300 -0.065 0.000 2.464 327 Y HA 0.553 5.103 4.550 0.000 0.000 0.326 327 Y C -1.986 173.957 175.900 0.073 0.000 0.969 327 Y CA -1.377 56.685 58.100 -0.062 0.000 1.270 327 Y CB 0.801 39.213 38.460 -0.080 0.000 1.103 327 Y HN 0.552 nan 8.280 nan 0.000 0.491 328 Y N 6.270 126.377 120.300 -0.322 0.000 2.361 328 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 328 Y C -0.262 175.442 175.900 -0.327 0.000 0.965 328 Y CA -1.524 56.403 58.100 -0.289 0.000 1.091 328 Y CB 0.982 39.364 38.460 -0.129 0.000 1.182 328 Y HN 0.539 nan 8.280 nan 0.000 0.450 329 K N 4.486 124.483 120.400 -0.672 0.000 3.156 329 K HA -0.215 4.105 4.320 0.000 0.000 0.266 329 K C 0.877 177.247 176.600 -0.383 0.000 0.966 329 K CA 1.152 57.099 56.287 -0.566 0.000 0.719 329 K CB -1.973 30.158 32.500 -0.615 0.000 1.333 329 K HN 1.538 nan 8.250 nan 0.000 0.468 330 G N -1.029 107.463 108.800 -0.513 0.000 2.179 330 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 330 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 330 G C -0.066 174.832 174.900 -0.003 0.000 0.977 330 G CA 0.771 45.729 45.100 -0.237 0.000 0.641 330 G HN 0.377 nan 8.290 nan 0.000 0.533 331 K N 0.116 120.475 120.400 -0.069 0.000 2.371 331 K HA 0.573 4.893 4.320 0.000 0.000 0.251 331 K C -0.171 176.510 176.600 0.135 0.000 0.934 331 K CA -1.106 55.239 56.287 0.096 0.000 0.798 331 K CB 1.884 34.433 32.500 0.082 0.000 1.204 331 K HN 0.012 nan 8.250 nan 0.000 0.427 332 I N 4.196 124.793 120.570 0.045 0.000 2.471 332 I HA 0.204 4.374 4.170 0.000 0.000 0.286 332 I C 0.166 176.204 176.117 -0.131 0.000 1.079 332 I CA 0.021 61.224 61.300 -0.161 0.000 1.398 332 I CB 0.197 37.872 38.000 -0.541 0.000 1.403 332 I HN 0.466 nan 8.210 nan 0.000 0.530 333 I N 7.061 127.519 120.570 -0.187 0.000 2.466 333 I HA 0.340 4.510 4.170 0.000 0.000 0.289 333 I C -0.704 175.300 176.117 -0.189 0.000 1.026 333 I CA -0.491 60.754 61.300 -0.092 0.000 1.078 333 I CB 1.742 39.741 38.000 -0.002 0.000 1.249 333 I HN 0.256 nan 8.210 nan 0.000 0.429 334 F N 5.440 125.399 119.950 0.016 0.000 2.507 334 F HA 0.515 5.042 4.527 0.000 0.000 0.327 334 F C -0.082 175.744 175.800 0.043 0.000 1.068 334 F CA -0.874 57.149 58.000 0.037 0.000 0.965 334 F CB 1.681 40.697 39.000 0.026 0.000 1.192 334 F HN 0.229 nan 8.300 nan 0.000 0.476 335 L N 1.528 122.938 121.223 0.311 0.000 2.334 335 L HA 0.852 5.192 4.340 0.000 0.000 0.277 335 L C -0.115 176.904 176.870 0.249 0.000 1.075 335 L CA 0.195 55.176 54.840 0.234 0.000 0.804 335 L CB 1.073 43.269 42.059 0.228 0.000 1.174 335 L HN 0.657 nan 8.230 nan 0.000 0.438 336 G N 2.625 111.554 108.800 0.215 0.000 2.733 336 G HA2 0.637 4.597 3.960 0.000 0.000 0.288 336 G HA3 0.637 4.597 3.960 0.000 0.000 0.288 336 G C -2.013 173.081 174.900 0.324 0.000 1.373 336 G CA -0.270 44.955 45.100 0.209 0.000 0.895 336 G HN 0.849 nan 8.290 nan 0.000 0.479 337 Y N -2.334 118.057 120.300 0.151 0.000 2.656 337 Y HA 0.832 5.382 4.550 0.000 0.000 0.334 337 Y C 0.150 176.175 175.900 0.209 0.000 1.179 337 Y CA -0.487 57.721 58.100 0.179 0.000 1.050 337 Y CB 1.470 40.037 38.460 0.179 0.000 1.308 337 Y HN 1.571 nan 8.280 nan 0.000 0.456 338 G N -0.214 108.631 108.800 0.074 0.000 2.399 338 G HA2 0.464 4.424 3.960 0.000 0.000 0.256 338 G HA3 0.464 4.424 3.960 0.000 0.000 0.256 338 G C -1.367 173.594 174.900 0.101 0.000 1.236 338 G CA -0.293 44.800 45.100 -0.013 0.000 0.914 338 G HN 1.404 nan 8.290 nan 0.000 0.482 339 G N -0.402 108.382 108.800 -0.028 0.000 2.590 339 G HA2 0.642 4.602 3.960 0.000 0.000 0.310 339 G HA3 0.642 4.602 3.960 0.000 0.000 0.310 339 G C -0.321 174.406 174.900 -0.289 0.000 1.347 339 G CA -0.644 44.438 45.100 -0.031 0.000 0.963 339 G HN 0.598 nan 8.290 nan 0.000 0.494 340 L N 1.274 122.260 121.223 -0.396 0.000 2.439 340 L HA 0.167 4.507 4.340 0.000 0.000 0.269 340 L C 1.772 178.408 176.870 -0.390 0.000 1.179 340 L CA -0.244 54.245 54.840 -0.585 0.000 0.828 340 L CB 1.422 43.224 42.059 -0.429 0.000 1.106 340 L HN 0.811 nan 8.230 nan 0.000 0.467 341 E N 1.088 121.002 120.200 -0.477 0.000 2.028 341 E HA -0.114 4.236 4.350 0.000 0.000 0.190 341 E C 0.155 176.561 176.600 -0.323 0.000 0.984 341 E CA 0.599 56.748 56.400 -0.418 0.000 0.800 341 E CB 0.276 29.632 29.700 -0.574 0.000 0.758 341 E HN 0.493 nan 8.360 nan 0.000 0.448 342 H N 0.859 119.840 119.070 -0.148 0.000 2.683 342 H HA 0.094 4.650 4.556 0.000 0.000 0.339 342 H C -1.918 173.343 175.328 -0.111 0.000 1.081 342 H CA -2.433 53.548 56.048 -0.112 0.000 1.432 342 H CB 0.467 30.172 29.762 -0.095 0.000 1.462 342 H HN 0.203 nan 8.280 nan 0.000 0.557 343 P HA 0.052 nan 4.420 nan 0.000 0.232 343 P C 0.290 177.570 177.300 -0.033 0.000 1.738 343 P CA 0.048 63.119 63.100 -0.048 0.000 0.948 343 P CB -0.752 30.911 31.700 -0.061 0.000 1.943 344 I N 1.473 122.037 120.570 -0.011 0.000 2.815 344 I HA -0.063 4.107 4.170 0.000 0.000 0.291 344 I C 0.985 177.110 176.117 0.012 0.000 1.209 344 I CA 0.800 62.102 61.300 0.004 0.000 1.431 344 I CB 0.066 38.070 38.000 0.006 0.000 1.351 344 I HN 0.126 nan 8.210 nan 0.000 0.585 345 N N 6.591 125.305 118.700 0.023 0.000 2.696 345 N HA 0.312 5.052 4.740 0.000 0.000 0.246 345 N C -0.908 174.629 175.510 0.045 0.000 1.057 345 N CA -0.355 52.721 53.050 0.043 0.000 0.867 345 N CB 1.323 39.831 38.487 0.036 0.000 1.141 345 N HN 0.592 nan 8.380 nan 0.000 0.517 346 E N 0.553 120.787 120.200 0.056 0.000 2.243 346 E HA 0.320 4.670 4.350 0.000 0.000 0.260 346 E C -0.598 176.037 176.600 0.057 0.000 0.985 346 E CA -0.759 55.671 56.400 0.049 0.000 0.858 346 E CB 1.609 31.337 29.700 0.047 0.000 1.210 346 E HN 0.281 nan 8.360 nan 0.000 0.411 347 N N 1.043 119.771 118.700 0.047 0.000 2.500 347 N HA 0.139 4.879 4.740 0.000 0.000 0.236 347 N C -0.429 175.111 175.510 0.050 0.000 1.022 347 N CA -0.400 52.679 53.050 0.048 0.000 0.935 347 N CB 0.968 39.477 38.487 0.037 0.000 1.147 347 N HN 0.222 nan 8.380 nan 0.000 0.512 348 V N 1.446 121.400 119.914 0.067 0.000 3.185 348 V HA 0.280 4.400 4.120 0.000 0.000 0.305 348 V C 0.855 176.982 176.094 0.055 0.000 1.090 348 V CA -0.949 61.390 62.300 0.066 0.000 1.107 348 V CB 0.687 32.575 31.823 0.109 0.000 1.061 348 V HN 0.580 nan 8.190 nan 0.000 0.480 349 I N 2.618 123.183 120.570 -0.008 0.000 2.815 349 I HA 0.325 4.495 4.170 0.000 0.000 0.291 349 I C 0.052 176.218 176.117 0.081 0.000 1.209 349 I CA 0.698 61.961 61.300 -0.062 0.000 1.431 349 I CB 0.187 37.995 38.000 -0.320 0.000 1.351 349 I HN 1.095 nan 8.210 nan 0.000 0.585 350 c N 7.262 125.951 118.600 0.149 0.000 3.284 350 c HA 0.519 5.089 4.570 0.000 0.000 0.338 350 c C -1.446 172.785 174.090 0.235 0.000 1.237 350 c CA -0.666 55.825 56.329 0.270 0.000 1.276 350 c CB 1.596 44.182 42.510 0.126 0.000 1.601 350 c HN 0.892 nan 8.230 nan 0.000 0.494 351 N N 1.218 120.081 118.700 0.271 0.000 2.549 351 N HA 0.349 5.089 4.740 0.000 0.000 0.290 351 N C 0.078 175.641 175.510 0.088 0.000 1.122 351 N CA 0.277 53.446 53.050 0.199 0.000 0.885 351 N CB 1.935 40.604 38.487 0.303 0.000 1.455 351 N HN 0.878 nan 8.380 nan 0.000 0.521 352 T N -1.319 113.250 114.554 0.025 0.000 3.092 352 T HA 0.162 4.512 4.350 0.000 0.000 0.258 352 T C 0.371 175.068 174.700 -0.004 0.000 1.031 352 T CA -0.041 62.041 62.100 -0.030 0.000 0.925 352 T CB -0.373 68.463 68.868 -0.053 0.000 1.036 352 T HN 0.304 nan 8.240 nan 0.000 0.544 353 T N 2.581 117.153 114.554 0.030 0.000 2.908 353 T HA 0.405 4.755 4.350 0.000 0.000 0.301 353 T C 1.546 176.261 174.700 0.024 0.000 1.019 353 T CA 1.021 63.139 62.100 0.029 0.000 1.152 353 T CB 0.070 68.966 68.868 0.047 0.000 0.966 353 T HN 0.773 nan 8.240 nan 0.000 0.540 354 G N 2.089 110.896 108.800 0.011 0.000 2.168 354 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 354 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 354 G C 0.390 175.282 174.900 -0.013 0.000 0.977 354 G CA 0.059 45.162 45.100 0.006 0.000 0.659 354 G HN 0.834 nan 8.290 nan 0.000 0.533 355 c N 3.315 121.902 118.600 -0.023 0.000 2.288 355 c HA 0.462 5.032 4.570 0.000 0.000 0.328 355 c C -1.280 172.786 174.090 -0.039 0.000 1.071 355 c CA -1.662 54.639 56.329 -0.046 0.000 1.594 355 c CB 0.192 42.656 42.510 -0.076 0.000 1.700 355 c HN 0.481 nan 8.230 nan 0.000 0.436 356 P HA 0.125 nan 4.420 nan 0.000 0.261 356 P C 0.972 178.256 177.300 -0.027 0.000 1.183 356 P CA 1.728 64.815 63.100 -0.022 0.000 0.761 356 P CB 0.480 32.171 31.700 -0.014 0.000 0.785 357 G N 2.357 111.142 108.800 -0.026 0.000 2.234 357 G HA2 -0.209 3.752 3.960 0.000 0.000 0.260 357 G HA3 -0.209 3.752 3.960 0.000 0.000 0.260 357 G C 0.232 175.108 174.900 -0.041 0.000 0.987 357 G CA -0.057 45.026 45.100 -0.028 0.000 0.625 357 G HN 0.566 nan 8.290 nan 0.000 0.532 358 K N 1.541 121.907 120.400 -0.057 0.000 2.185 358 K HA 0.619 4.939 4.320 0.000 0.000 0.271 358 K C 0.677 177.232 176.600 -0.074 0.000 1.013 358 K CA 0.614 56.851 56.287 -0.084 0.000 0.943 358 K CB 1.442 33.866 32.500 -0.128 0.000 0.998 358 K HN 0.640 nan 8.250 nan 0.000 0.468 359 T N -2.354 112.153 114.554 -0.079 0.000 2.838 359 T HA 0.119 4.469 4.350 0.000 0.000 0.292 359 T C 1.014 175.676 174.700 -0.063 0.000 1.113 359 T CA -0.708 61.358 62.100 -0.056 0.000 1.008 359 T CB 1.461 70.308 68.868 -0.035 0.000 1.259 359 T HN 0.342 nan 8.240 nan 0.000 0.520 360 Q N 0.445 120.225 119.800 -0.033 0.000 2.181 360 Q HA -0.106 4.234 4.340 0.000 0.000 0.205 360 Q C 2.291 178.283 176.000 -0.014 0.000 0.980 360 Q CA 2.030 57.822 55.803 -0.017 0.000 0.862 360 Q CB -0.333 28.407 28.738 0.004 0.000 0.905 360 Q HN 0.708 nan 8.270 nan 0.000 0.429 361 R N -0.158 120.333 120.500 -0.015 0.000 2.081 361 R HA -0.162 4.178 4.340 0.000 0.000 0.235 361 R C 1.265 177.552 176.300 -0.023 0.000 1.131 361 R CA 1.795 57.893 56.100 -0.004 0.000 0.960 361 R CB -0.282 30.018 30.300 -0.000 0.000 0.856 361 R HN 0.359 nan 8.270 nan 0.000 0.436 362 D N 0.341 120.706 120.400 -0.059 0.000 2.123 362 D HA -0.184 4.456 4.640 0.000 0.000 0.196 362 D C 1.998 178.224 176.300 -0.124 0.000 0.992 362 D CA 1.472 55.412 54.000 -0.099 0.000 0.833 362 D CB -0.481 40.230 40.800 -0.148 0.000 0.954 362 D HN 0.346 nan 8.370 nan 0.000 0.455 363 c N 0.804 119.324 118.600 -0.133 0.000 2.429 363 c HA -0.103 4.467 4.570 0.000 0.000 0.277 363 c C 2.479 176.601 174.090 0.055 0.000 1.262 363 c CA 0.497 56.783 56.329 -0.071 0.000 1.733 363 c CB -1.375 41.126 42.510 -0.014 0.000 2.010 363 c HN 0.420 nan 8.230 nan 0.000 0.483 364 N N 0.153 118.877 118.700 0.040 0.000 2.166 364 N HA -0.183 4.557 4.740 0.000 0.000 0.186 364 N C 1.828 177.344 175.510 0.010 0.000 1.019 364 N CA 1.070 54.162 53.050 0.069 0.000 0.856 364 N CB -0.203 38.330 38.487 0.078 0.000 0.993 364 N HN 0.671 nan 8.380 nan 0.000 0.426 365 Q N 0.436 120.218 119.800 -0.031 0.000 2.123 365 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 365 Q C 1.963 177.837 176.000 -0.209 0.000 0.966 365 Q CA 1.085 56.814 55.803 -0.123 0.000 0.845 365 Q CB -0.004 28.715 28.738 -0.031 0.000 0.907 365 Q HN 0.384 nan 8.270 nan 0.000 0.439 366 A N 1.220 124.018 122.820 -0.037 0.000 2.168 366 A HA -0.078 4.242 4.320 0.000 0.000 0.215 366 A C 2.103 179.863 177.584 0.293 0.000 1.152 366 A CA 1.090 53.196 52.037 0.115 0.000 0.716 366 A CB -0.330 18.762 19.000 0.154 0.000 0.794 366 A HN 0.373 nan 8.150 nan 0.000 0.465 367 S N -0.236 115.559 115.700 0.159 0.000 2.555 367 S HA 0.070 4.540 4.470 0.000 0.000 0.230 367 S C 0.459 175.171 174.600 0.187 0.000 0.978 367 S CA 0.491 58.846 58.200 0.258 0.000 0.934 367 S CB -0.587 62.728 63.200 0.191 0.000 0.766 367 S HN 0.850 nan 8.310 nan 0.000 0.533 368 H N -2.119 117.146 119.070 0.325 0.000 3.042 368 H HA 0.787 5.343 4.556 0.000 0.000 0.346 368 H C -1.052 174.515 175.328 0.399 0.000 1.294 368 H CA -0.661 55.517 56.048 0.218 0.000 1.141 368 H CB 1.003 30.822 29.762 0.094 0.000 1.872 368 H HN 0.069 nan 8.280 nan 0.000 0.541 369 S N 0.413 116.454 115.700 0.570 0.000 2.546 369 S HA 0.400 4.870 4.470 0.000 0.000 0.274 369 S C -2.336 172.529 174.600 0.443 0.000 1.121 369 S CA -1.646 56.863 58.200 0.514 0.000 0.887 369 S CB 1.458 65.033 63.200 0.625 0.000 1.094 369 S HN 0.524 nan 8.310 nan 0.000 0.474 370 P HA -0.000 nan 4.420 nan 0.000 0.220 370 P C 1.268 178.740 177.300 0.286 0.000 1.148 370 P CA 0.534 63.794 63.100 0.266 0.000 0.803 370 P CB -0.067 31.760 31.700 0.211 0.000 0.782 371 W N -0.641 120.704 121.300 0.074 0.000 2.350 371 W HA -0.107 4.553 4.660 0.000 0.000 0.289 371 W C 0.030 176.380 176.519 -0.281 0.000 1.215 371 W CA 0.856 58.141 57.345 -0.100 0.000 1.236 371 W CB -0.170 29.228 29.460 -0.103 0.000 1.130 371 W HN -0.111 nan 8.180 nan 0.000 0.541 372 F N 1.195 121.226 119.950 0.134 0.000 2.923 372 F HA 0.163 4.690 4.527 0.000 0.000 0.314 372 F C 1.075 176.898 175.800 0.039 0.000 1.196 372 F CA 0.078 58.024 58.000 -0.089 0.000 1.320 372 F CB -0.186 38.661 39.000 -0.255 0.000 0.953 372 F HN -0.275 nan 8.300 nan 0.000 0.505 373 S N 0.536 116.332 115.700 0.160 0.000 3.533 373 S HA -0.282 4.188 4.470 0.000 0.000 0.347 373 S C 0.292 174.983 174.600 0.152 0.000 1.101 373 S CA 0.840 59.124 58.200 0.141 0.000 1.009 373 S CB -1.356 61.919 63.200 0.125 0.000 0.916 373 S HN 0.734 nan 8.310 nan 0.000 0.496 374 D N -0.756 119.770 120.400 0.209 0.000 2.955 374 D HA -0.173 4.467 4.640 0.000 0.000 0.226 374 D C 0.324 176.666 176.300 0.070 0.000 1.178 374 D CA 1.106 55.214 54.000 0.180 0.000 0.808 374 D CB -0.336 40.512 40.800 0.080 0.000 1.099 374 D HN 0.476 nan 8.370 nan 0.000 0.421 375 R N 0.576 121.151 120.500 0.126 0.000 2.543 375 R HA 0.237 4.577 4.340 0.000 0.000 0.277 375 R C 0.653 176.958 176.300 0.008 0.000 1.074 375 R CA -0.316 55.819 56.100 0.059 0.000 1.076 375 R CB 0.266 30.668 30.300 0.170 0.000 0.993 375 R HN -0.014 nan 8.270 nan 0.000 0.459 376 R N 2.190 122.657 120.500 -0.056 0.000 2.404 376 R HA 0.098 4.438 4.340 0.000 0.000 0.315 376 R C 0.113 176.319 176.300 -0.155 0.000 1.032 376 R CA 0.255 56.318 56.100 -0.062 0.000 0.992 376 R CB 0.239 30.503 30.300 -0.060 0.000 0.959 376 R HN 0.323 nan 8.270 nan 0.000 0.428 377 M N 4.564 123.988 119.600 -0.293 0.000 2.156 377 M HA 0.197 4.677 4.480 0.000 0.000 0.345 377 M C -0.257 175.902 176.300 -0.234 0.000 1.398 377 M CA -0.394 54.633 55.300 -0.454 0.000 1.148 377 M CB 0.253 32.072 32.600 -1.302 0.000 1.663 377 M HN 0.374 nan 8.290 nan 0.000 0.464 378 V N 2.249 122.117 119.914 -0.076 0.000 3.126 378 V HA 0.705 4.825 4.120 0.000 0.000 0.314 378 V C -0.517 175.678 176.094 0.167 0.000 1.138 378 V CA -1.108 61.216 62.300 0.040 0.000 1.034 378 V CB 2.338 34.186 31.823 0.041 0.000 1.075 378 V HN 0.759 nan 8.190 nan 0.000 0.442 379 N N 0.207 119.022 118.700 0.191 0.000 2.466 379 N HA 0.792 5.532 4.740 0.000 0.000 0.294 379 N C -0.754 174.892 175.510 0.226 0.000 1.129 379 N CA -0.368 52.825 53.050 0.239 0.000 0.931 379 N CB 1.880 40.499 38.487 0.220 0.000 1.193 379 N HN 0.939 nan 8.380 nan 0.000 0.500 380 S N 0.592 116.421 115.700 0.215 0.000 2.627 380 S HA 0.552 5.022 4.470 0.000 0.000 0.283 380 S C -1.181 173.500 174.600 0.135 0.000 1.127 380 S CA -0.701 57.608 58.200 0.181 0.000 0.863 380 S CB 1.278 64.550 63.200 0.119 0.000 1.121 380 S HN 0.279 nan 8.310 nan 0.000 0.479 381 I N 2.142 122.787 120.570 0.124 0.000 2.378 381 I HA 0.443 4.613 4.170 0.000 0.000 0.291 381 I C -0.775 175.365 176.117 0.039 0.000 0.992 381 I CA -0.626 60.729 61.300 0.091 0.000 1.154 381 I CB 1.077 39.121 38.000 0.072 0.000 1.315 381 I HN 0.582 nan 8.210 nan 0.000 0.448 382 I N 6.868 127.456 120.570 0.030 0.000 2.354 382 I HA 0.326 4.496 4.170 0.000 0.000 0.286 382 I C -0.271 175.858 176.117 0.019 0.000 1.007 382 I CA -0.744 60.530 61.300 -0.044 0.000 1.167 382 I CB 1.652 39.615 38.000 -0.061 0.000 1.320 382 I HN 0.108 nan 8.210 nan 0.000 0.458 383 V N 7.306 127.193 119.914 -0.045 0.000 2.394 383 V HA 0.326 4.446 4.120 0.000 0.000 0.282 383 V C 0.222 176.310 176.094 -0.009 0.000 1.031 383 V CA -0.684 61.611 62.300 -0.008 0.000 0.881 383 V CB 1.795 33.606 31.823 -0.020 0.000 0.982 383 V HN 0.377 nan 8.190 nan 0.000 0.451 384 V N 3.911 123.853 119.914 0.047 0.000 2.439 384 V HA 0.421 4.541 4.120 0.000 0.000 0.282 384 V C -0.447 175.697 176.094 0.083 0.000 1.039 384 V CA -0.447 61.893 62.300 0.067 0.000 0.913 384 V CB 1.773 33.693 31.823 0.162 0.000 0.983 384 V HN 0.880 nan 8.190 nan 0.000 0.460 385 D N 3.434 123.886 120.400 0.088 0.000 2.375 385 D HA 0.581 5.221 4.640 0.000 0.000 0.247 385 D C -0.445 175.933 176.300 0.130 0.000 1.061 385 D CA -0.329 53.731 54.000 0.100 0.000 0.834 385 D CB 1.522 42.371 40.800 0.082 0.000 1.247 385 D HN 0.454 nan 8.370 nan 0.000 0.489 386 K N 1.646 122.127 120.400 0.135 0.000 2.565 386 K HA 0.570 4.890 4.320 0.000 0.000 0.251 386 K C -0.311 176.357 176.600 0.113 0.000 0.956 386 K CA -0.705 55.668 56.287 0.144 0.000 0.809 386 K CB 1.755 34.378 32.500 0.206 0.000 1.267 386 K HN 0.558 nan 8.250 nan 0.000 0.438 387 G N 1.973 110.826 108.800 0.089 0.000 2.580 387 G HA2 0.158 4.118 3.960 0.000 0.000 0.278 387 G HA3 0.158 4.118 3.960 0.000 0.000 0.278 387 G C 0.745 175.685 174.900 0.067 0.000 1.212 387 G CA -0.586 44.555 45.100 0.069 0.000 0.939 387 G HN 0.612 nan 8.290 nan 0.000 0.513 388 L N -0.241 121.014 121.223 0.053 0.000 2.013 388 L HA -0.098 4.242 4.340 0.000 0.000 0.212 388 L C 1.758 178.650 176.870 0.038 0.000 1.073 388 L CA 2.037 56.905 54.840 0.047 0.000 0.753 388 L CB -0.072 42.009 42.059 0.036 0.000 0.890 388 L HN 0.526 nan 8.230 nan 0.000 0.432 389 N N -1.502 117.216 118.700 0.031 0.000 2.159 389 N HA 0.127 4.867 4.740 0.000 0.000 0.217 389 N C 0.185 175.706 175.510 0.018 0.000 1.223 389 N CA 0.649 53.711 53.050 0.020 0.000 0.896 389 N CB 0.356 38.851 38.487 0.013 0.000 1.064 389 N HN 0.420 nan 8.380 nan 0.000 0.518 390 S N 0.409 116.126 115.700 0.028 0.000 2.669 390 S HA 0.487 4.957 4.470 0.000 0.000 0.270 390 S C 0.492 175.109 174.600 0.029 0.000 1.225 390 S CA -0.680 57.535 58.200 0.024 0.000 0.991 390 S CB 1.107 64.325 63.200 0.030 0.000 0.987 390 S HN 0.036 nan 8.310 nan 0.000 0.552 391 I N 3.070 123.650 120.570 0.016 0.000 2.618 391 I HA 0.179 4.349 4.170 0.000 0.000 0.284 391 I C -1.581 174.579 176.117 0.071 0.000 1.146 391 I CA -1.587 59.719 61.300 0.010 0.000 1.425 391 I CB 0.147 38.124 38.000 -0.039 0.000 1.383 391 I HN 0.549 nan 8.210 nan 0.000 0.562 392 P HA 0.218 nan 4.420 nan 0.000 0.274 392 P C -1.163 176.348 177.300 0.352 0.000 1.246 392 P CA -0.430 62.815 63.100 0.241 0.000 0.795 392 P CB 0.934 32.820 31.700 0.310 0.000 1.006 393 K N 0.763 121.316 120.400 0.255 0.000 2.385 393 K HA 0.634 4.954 4.320 0.000 0.000 0.248 393 K C -0.648 175.926 176.600 -0.043 0.000 0.955 393 K CA -0.862 55.543 56.287 0.197 0.000 0.816 393 K CB 1.920 34.480 32.500 0.100 0.000 1.250 393 K HN 0.394 nan 8.250 nan 0.000 0.434 394 L N 1.867 122.932 121.223 -0.264 0.000 2.365 394 L HA 0.541 4.881 4.340 0.000 0.000 0.273 394 L C -0.668 175.962 176.870 -0.401 0.000 1.000 394 L CA -0.834 53.729 54.840 -0.462 0.000 0.819 394 L CB 2.040 43.564 42.059 -0.892 0.000 1.284 394 L HN 0.547 nan 8.230 nan 0.000 0.418 395 K N 2.067 122.245 120.400 -0.370 0.000 2.468 395 K HA 0.708 5.028 4.320 0.000 0.000 0.252 395 K C -1.823 174.447 176.600 -0.551 0.000 0.932 395 K CA -0.548 55.464 56.287 -0.458 0.000 0.794 395 K CB 2.550 34.882 32.500 -0.281 0.000 1.241 395 K HN 0.336 nan 8.250 nan 0.000 0.428 396 V N 3.802 123.253 119.914 -0.772 0.000 2.495 396 V HA 0.516 4.636 4.120 0.000 0.000 0.298 396 V C -1.334 174.355 176.094 -0.675 0.000 1.031 396 V CA -0.643 61.278 62.300 -0.632 0.000 0.871 396 V CB 1.177 32.578 31.823 -0.703 0.000 0.988 396 V HN 0.725 nan 8.190 nan 0.000 0.432 397 W N 1.771 122.994 121.300 -0.128 0.000 2.656 397 W HA 0.606 5.266 4.660 0.000 0.000 0.327 397 W C 0.192 176.751 176.519 0.068 0.000 1.041 397 W CA -0.522 56.807 57.345 -0.025 0.000 1.229 397 W CB 1.871 31.274 29.460 -0.095 0.000 1.397 397 W HN 0.388 nan 8.180 nan 0.000 0.479 398 T N 4.339 119.107 114.554 0.357 0.000 2.856 398 T HA 0.438 4.788 4.350 0.000 0.000 0.292 398 T C 0.068 174.905 174.700 0.228 0.000 0.980 398 T CA -0.394 61.883 62.100 0.296 0.000 1.091 398 T CB 0.536 69.548 68.868 0.241 0.000 0.936 398 T HN 0.130 nan 8.240 nan 0.000 0.503 399 I N 2.421 123.102 120.570 0.185 0.000 2.365 399 I HA 0.214 4.384 4.170 0.000 0.000 0.291 399 I C 0.981 177.163 176.117 0.108 0.000 1.004 399 I CA -0.507 60.873 61.300 0.135 0.000 1.311 399 I CB 1.387 39.461 38.000 0.124 0.000 1.401 399 I HN 0.553 nan 8.210 nan 0.000 0.491 400 S N 5.734 121.483 115.700 0.083 0.000 2.562 400 S HA 0.155 4.625 4.470 0.000 0.000 0.281 400 S C 1.157 175.789 174.600 0.052 0.000 1.333 400 S CA -0.438 57.799 58.200 0.063 0.000 1.052 400 S CB 0.652 63.883 63.200 0.051 0.000 0.884 400 S HN 0.617 nan 8.310 nan 0.000 0.506 401 M N 3.839 123.465 119.600 0.044 0.000 2.539 401 M HA -0.042 4.438 4.480 0.000 0.000 0.261 401 M C 2.003 178.316 176.300 0.020 0.000 1.069 401 M CA 1.086 56.409 55.300 0.038 0.000 1.081 401 M CB -0.235 32.394 32.600 0.048 0.000 1.412 401 M HN 0.656 nan 8.290 nan 0.000 0.482 402 R N -0.226 120.288 120.500 0.024 0.000 2.148 402 R HA -0.065 4.275 4.340 0.000 0.000 0.223 402 R C 1.977 178.277 176.300 -0.000 0.000 1.088 402 R CA 0.771 56.879 56.100 0.013 0.000 0.985 402 R CB -0.006 30.305 30.300 0.020 0.000 0.880 402 R HN 0.423 nan 8.270 nan 0.000 0.451 403 Q N -0.329 119.480 119.800 0.014 0.000 2.373 403 Q HA 0.104 4.444 4.340 0.000 0.000 0.210 403 Q C 0.003 176.072 176.000 0.115 0.000 0.913 403 Q CA 0.463 56.284 55.803 0.030 0.000 0.911 403 Q CB 0.302 29.044 28.738 0.007 0.000 1.040 403 Q HN 0.074 nan 8.270 nan 0.000 0.521 404 N N -0.492 118.256 118.700 0.080 0.000 2.269 404 N HA 0.216 4.956 4.740 0.000 0.000 0.304 404 N C -1.225 174.253 175.510 -0.053 0.000 1.072 404 N CA -0.380 52.758 53.050 0.147 0.000 0.802 404 N CB 0.875 39.495 38.487 0.223 0.000 1.348 404 N HN -0.200 nan 8.380 nan 0.000 0.484 405 Y N 0.277 120.597 120.300 0.033 0.000 2.188 405 Y HA 0.130 4.680 4.550 0.000 0.000 0.360 405 Y C 0.834 176.778 175.900 0.072 0.000 1.324 405 Y CA -0.154 57.911 58.100 -0.058 0.000 1.726 405 Y CB 0.218 38.492 38.460 -0.311 0.000 1.536 405 Y HN 0.405 nan 8.280 nan 0.000 0.628 406 W N 2.548 123.903 121.300 0.092 0.000 2.550 406 W HA -0.018 4.642 4.660 0.000 0.000 0.339 406 W C 0.217 176.765 176.519 0.049 0.000 1.174 406 W CA 0.193 57.571 57.345 0.054 0.000 1.243 406 W CB -0.073 29.387 29.460 0.000 0.000 1.172 406 W HN 0.629 nan 8.180 nan 0.000 0.566 407 G N 5.380 114.129 108.800 -0.086 0.000 2.305 407 G HA2 0.320 4.280 3.960 0.000 0.000 0.243 407 G HA3 0.320 4.280 3.960 0.000 0.000 0.243 407 G C -0.322 174.663 174.900 0.141 0.000 1.288 407 G CA 0.526 45.660 45.100 0.057 0.000 0.901 407 G HN 0.834 nan 8.290 nan 0.000 0.516 408 S N 1.110 116.857 115.700 0.079 0.000 2.672 408 S HA 0.439 4.909 4.470 0.000 0.000 0.271 408 S C -0.555 173.725 174.600 -0.533 0.000 1.171 408 S CA -1.038 56.994 58.200 -0.280 0.000 0.817 408 S CB 1.237 64.415 63.200 -0.037 0.000 1.150 408 S HN 0.640 nan 8.310 nan 0.000 0.478 409 E N -0.180 119.574 120.200 -0.744 0.000 2.459 409 E HA 0.454 4.804 4.350 0.000 0.000 0.264 409 E C 0.530 177.204 176.600 0.124 0.000 1.055 409 E CA 0.870 57.130 56.400 -0.232 0.000 0.957 409 E CB 0.222 29.942 29.700 0.034 0.000 0.952 409 E HN 0.936 nan 8.360 nan 0.000 0.448 410 G N 0.854 109.880 108.800 0.376 0.000 2.348 410 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 410 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 410 G C -1.546 173.675 174.900 0.535 0.000 1.258 410 G CA -0.685 44.673 45.100 0.431 0.000 0.868 410 G HN 0.602 nan 8.290 nan 0.000 0.488 411 R N -1.485 119.281 120.500 0.443 0.000 2.716 411 R HA 0.772 5.112 4.340 0.000 0.000 0.271 411 R C -1.835 174.614 176.300 0.250 0.000 1.028 411 R CA -1.004 55.310 56.100 0.356 0.000 0.883 411 R CB 0.972 31.502 30.300 0.383 0.000 1.250 411 R HN 0.524 nan 8.270 nan 0.000 0.465 412 L N 1.778 123.114 121.223 0.189 0.000 2.346 412 L HA 0.628 4.968 4.340 0.000 0.000 0.274 412 L C -0.899 176.036 176.870 0.108 0.000 1.007 412 L CA -1.133 53.778 54.840 0.119 0.000 0.818 412 L CB 2.001 44.100 42.059 0.067 0.000 1.284 412 L HN 0.454 nan 8.230 nan 0.000 0.424 413 L N 3.910 125.191 121.223 0.096 0.000 2.438 413 L HA 0.431 4.771 4.340 0.000 0.000 0.270 413 L C -1.098 175.841 176.870 0.115 0.000 0.972 413 L CA -0.552 54.342 54.840 0.090 0.000 0.831 413 L CB 2.461 44.514 42.059 -0.010 0.000 1.273 413 L HN 0.355 nan 8.230 nan 0.000 0.405 414 L N 5.620 126.899 121.223 0.094 0.000 2.264 414 L HA 0.563 4.903 4.340 0.000 0.000 0.287 414 L C -1.217 175.736 176.870 0.137 0.000 1.039 414 L CA 0.103 54.992 54.840 0.082 0.000 0.829 414 L CB 0.664 42.763 42.059 0.068 0.000 1.211 414 L HN 0.444 nan 8.230 nan 0.000 0.427 415 L N 6.513 127.848 121.223 0.186 0.000 2.372 415 L HA 0.768 5.108 4.340 0.000 0.000 0.274 415 L C 0.911 177.896 176.870 0.191 0.000 0.988 415 L CA -0.216 54.744 54.840 0.200 0.000 0.833 415 L CB 1.216 43.402 42.059 0.211 0.000 1.236 415 L HN 0.867 nan 8.230 nan 0.000 0.410 416 G N 3.541 112.430 108.800 0.149 0.000 2.536 416 G HA2 -0.366 3.594 3.960 0.000 0.000 0.280 416 G HA3 -0.366 3.594 3.960 0.000 0.000 0.280 416 G C 0.291 175.249 174.900 0.096 0.000 1.152 416 G CA 0.620 45.793 45.100 0.122 0.000 0.970 416 G HN 0.698 nan 8.290 nan 0.000 0.549 417 N N 0.749 119.492 118.700 0.073 0.000 2.328 417 N HA 0.414 5.154 4.740 0.000 0.000 0.247 417 N C -0.286 175.233 175.510 0.015 0.000 1.165 417 N CA 0.127 53.214 53.050 0.062 0.000 0.873 417 N CB 0.249 38.762 38.487 0.043 0.000 1.125 417 N HN 0.389 nan 8.380 nan 0.000 0.513 418 K N -0.032 120.352 120.400 -0.027 0.000 2.259 418 K HA 0.516 4.836 4.320 0.000 0.000 0.252 418 K C -0.852 175.598 176.600 -0.250 0.000 0.936 418 K CA -0.362 55.802 56.287 -0.205 0.000 0.810 418 K CB 1.835 34.118 32.500 -0.362 0.000 1.143 418 K HN 0.043 nan 8.250 nan 0.000 0.427 419 I N 4.076 124.437 120.570 -0.348 0.000 2.339 419 I HA 0.289 4.459 4.170 0.000 0.000 0.290 419 I C -0.765 175.144 176.117 -0.346 0.000 0.994 419 I CA -0.866 60.270 61.300 -0.273 0.000 1.191 419 I CB 0.677 38.485 38.000 -0.321 0.000 1.343 419 I HN 0.458 nan 8.210 nan 0.000 0.458 420 Y N 6.406 126.642 120.300 -0.108 0.000 2.352 420 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 420 Y C 0.072 175.936 175.900 -0.059 0.000 1.166 420 Y CA -0.553 57.492 58.100 -0.093 0.000 1.182 420 Y CB 1.596 39.994 38.460 -0.103 0.000 1.216 420 Y HN 0.422 nan 8.280 nan 0.000 0.474 421 I N 3.237 123.864 120.570 0.094 0.000 2.545 421 I HA 0.434 4.604 4.170 0.000 0.000 0.292 421 I C -1.920 174.345 176.117 0.248 0.000 1.040 421 I CA -0.993 60.373 61.300 0.109 0.000 1.068 421 I CB 1.552 39.540 38.000 -0.021 0.000 1.251 421 I HN 0.658 nan 8.210 nan 0.000 0.424 422 Y N 6.424 126.815 120.300 0.152 0.000 2.409 422 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 422 Y C -0.945 175.025 175.900 0.118 0.000 0.973 422 Y CA -0.375 57.800 58.100 0.125 0.000 1.064 422 Y CB 1.836 40.275 38.460 -0.035 0.000 1.207 422 Y HN 0.652 nan 8.280 nan 0.000 0.452 423 T N 3.760 117.761 114.554 -0.922 0.000 2.909 423 T HA 0.433 4.783 4.350 0.000 0.000 0.299 423 T C -0.841 173.153 174.700 -1.178 0.000 1.073 423 T CA -1.184 60.458 62.100 -0.764 0.000 0.999 423 T CB 1.661 70.421 68.868 -0.180 0.000 1.098 423 T HN 0.946 nan 8.240 nan 0.000 0.477 424 R N 1.356 121.423 120.500 -0.722 0.000 2.590 424 R HA 0.255 4.595 4.340 0.000 0.000 0.274 424 R C -0.430 175.651 176.300 -0.364 0.000 1.061 424 R CA -0.144 55.693 56.100 -0.438 0.000 1.081 424 R CB 0.172 30.395 30.300 -0.128 0.000 0.984 424 R HN 0.644 nan 8.270 nan 0.000 0.448 425 S N 3.150 118.636 115.700 -0.357 0.000 3.869 425 S HA 0.035 4.505 4.470 0.000 0.000 0.241 425 S C 0.618 175.029 174.600 -0.315 0.000 1.363 425 S CA -0.376 57.592 58.200 -0.388 0.000 0.894 425 S CB 0.741 63.661 63.200 -0.466 0.000 1.519 425 S HN 0.687 nan 8.310 nan 0.000 0.470 426 T N 1.064 115.457 114.554 -0.268 0.000 2.962 426 T HA -0.019 4.331 4.350 0.000 0.000 0.270 426 T C 1.282 175.704 174.700 -0.462 0.000 1.088 426 T CA 0.872 62.791 62.100 -0.301 0.000 1.127 426 T CB 0.140 68.862 68.868 -0.243 0.000 0.883 426 T HN 0.469 nan 8.240 nan 0.000 0.493 427 S N -0.819 114.594 115.700 -0.480 0.000 3.012 427 S HA 0.301 4.771 4.470 0.000 0.000 0.254 427 S C 0.851 175.263 174.600 -0.313 0.000 1.030 427 S CA -0.472 57.454 58.200 -0.456 0.000 1.053 427 S CB -0.067 62.855 63.200 -0.463 0.000 1.286 427 S HN 0.547 nan 8.310 nan 0.000 0.633 428 W N 1.725 122.956 121.300 -0.115 0.000 2.402 428 W HA 0.027 4.687 4.660 0.000 0.000 0.286 428 W C 0.959 177.510 176.519 0.054 0.000 1.221 428 W CA 0.790 58.143 57.345 0.014 0.000 1.257 428 W CB -1.321 28.198 29.460 0.099 0.000 1.120 428 W HN 0.650 nan 8.180 nan 0.000 0.551 429 H N 2.971 121.364 119.070 -1.129 0.000 3.205 429 H HA 0.097 4.653 4.556 0.000 0.000 0.262 429 H C 1.239 176.153 175.328 -0.691 0.000 1.333 429 H CA 0.888 56.313 56.048 -1.038 0.000 1.499 429 H CB 0.666 29.385 29.762 -1.738 0.000 1.609 429 H HN 0.087 nan 8.280 nan 0.000 0.498 430 S N 3.306 118.636 115.700 -0.617 0.000 2.562 430 S HA 0.044 4.514 4.470 0.000 0.000 0.221 430 S C 0.630 174.808 174.600 -0.703 0.000 0.975 430 S CA -0.208 57.664 58.200 -0.547 0.000 0.918 430 S CB 0.346 63.351 63.200 -0.325 0.000 0.772 430 S HN 0.468 nan 8.310 nan 0.000 0.531 431 K N 0.919 120.774 120.400 -0.908 0.000 2.126 431 K HA 0.353 4.673 4.320 0.000 0.000 0.257 431 K C -0.319 175.873 176.600 -0.680 0.000 1.007 431 K CA -0.858 54.968 56.287 -0.769 0.000 0.928 431 K CB 0.450 32.558 32.500 -0.654 0.000 1.013 431 K HN 0.207 nan 8.250 nan 0.000 0.473 432 L N 2.301 123.219 121.223 -0.509 0.000 2.640 432 L HA -0.147 4.193 4.340 0.000 0.000 0.280 432 L C -0.638 176.061 176.870 -0.284 0.000 1.229 432 L CA 1.295 55.908 54.840 -0.379 0.000 0.919 432 L CB -0.074 41.719 42.059 -0.444 0.000 1.168 432 L HN 0.467 nan 8.230 nan 0.000 0.496 433 Q N 5.499 125.119 119.800 -0.299 0.000 2.466 433 Q HA 0.529 4.869 4.340 0.000 0.000 0.242 433 Q C -1.296 174.788 176.000 0.139 0.000 1.046 433 Q CA -0.423 55.173 55.803 -0.346 0.000 0.841 433 Q CB 1.398 29.660 28.738 -0.793 0.000 1.193 433 Q HN 0.576 nan 8.270 nan 0.000 0.508 434 L N 1.630 123.125 121.223 0.453 0.000 2.438 434 L HA 0.878 5.218 4.340 0.000 0.000 0.270 434 L C -0.682 176.528 176.870 0.566 0.000 0.972 434 L CA -0.063 55.066 54.840 0.483 0.000 0.831 434 L CB 1.945 44.149 42.059 0.241 0.000 1.273 434 L HN 0.508 nan 8.230 nan 0.000 0.405 435 G N 4.311 113.296 108.800 0.308 0.000 2.682 435 G HA2 0.552 4.512 3.960 0.000 0.000 0.303 435 G HA3 0.552 4.512 3.960 0.000 0.000 0.303 435 G C -1.830 172.991 174.900 -0.132 0.000 1.341 435 G CA -0.659 44.449 45.100 0.013 0.000 0.784 435 G HN 0.347 nan 8.290 nan 0.000 0.497 436 I N 1.070 121.481 120.570 -0.264 0.000 2.354 436 I HA 0.486 4.656 4.170 0.000 0.000 0.292 436 I C -0.301 175.607 176.117 -0.348 0.000 0.989 436 I CA -0.759 60.337 61.300 -0.340 0.000 1.188 436 I CB 1.145 38.961 38.000 -0.307 0.000 1.342 436 I HN 0.436 nan 8.210 nan 0.000 0.457 437 I N 5.459 125.836 120.570 -0.322 0.000 2.441 437 I HA 0.343 4.513 4.170 0.000 0.000 0.295 437 I C -0.772 175.203 176.117 -0.236 0.000 0.994 437 I CA -0.363 60.770 61.300 -0.278 0.000 1.144 437 I CB 1.795 39.653 38.000 -0.236 0.000 1.314 437 I HN 0.459 nan 8.210 nan 0.000 0.445 438 D N 8.067 128.351 120.400 -0.193 0.000 2.427 438 D HA 0.264 4.904 4.640 0.000 0.000 0.226 438 D C 0.231 176.452 176.300 -0.131 0.000 1.076 438 D CA -0.371 53.535 54.000 -0.157 0.000 0.849 438 D CB 0.973 41.693 40.800 -0.134 0.000 1.052 438 D HN 0.542 nan 8.370 nan 0.000 0.515 439 I N 0.831 121.321 120.570 -0.134 0.000 3.736 439 I HA 0.216 4.386 4.170 0.000 0.000 0.338 439 I C 0.939 176.915 176.117 -0.235 0.000 1.558 439 I CA -0.510 60.728 61.300 -0.105 0.000 1.147 439 I CB 0.428 38.437 38.000 0.016 0.000 1.275 439 I HN -0.017 nan 8.210 nan 0.000 0.454 440 T N 0.806 115.245 114.554 -0.191 0.000 2.720 440 T HA -0.153 4.197 4.350 0.000 0.000 0.268 440 T C 0.624 175.110 174.700 -0.357 0.000 1.037 440 T CA 1.741 63.706 62.100 -0.224 0.000 1.144 440 T CB -0.261 68.520 68.868 -0.145 0.000 0.864 440 T HN 0.533 nan 8.240 nan 0.000 0.444 441 D N -0.522 119.692 120.400 -0.310 0.000 2.461 441 D HA 0.205 4.845 4.640 0.000 0.000 0.240 441 D C 0.317 176.428 176.300 -0.314 0.000 1.094 441 D CA -0.634 53.173 54.000 -0.321 0.000 0.868 441 D CB 0.244 40.935 40.800 -0.181 0.000 1.062 441 D HN 0.310 nan 8.370 nan 0.000 0.530 442 Y N 1.610 121.626 120.300 -0.473 0.000 2.315 442 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 442 Y C 2.394 178.003 175.900 -0.484 0.000 1.154 442 Y CA 0.980 58.641 58.100 -0.733 0.000 1.229 442 Y CB 0.240 37.650 38.460 -1.751 0.000 0.980 442 Y HN 0.417 nan 8.280 nan 0.000 0.540 443 S N -1.378 114.207 115.700 -0.191 0.000 2.575 443 S HA -0.015 4.455 4.470 0.000 0.000 0.215 443 S C 0.219 174.851 174.600 0.054 0.000 0.966 443 S CA 0.445 58.683 58.200 0.063 0.000 0.911 443 S CB 0.175 63.442 63.200 0.111 0.000 0.780 443 S HN 0.348 nan 8.310 nan 0.000 0.514 444 D N 0.719 121.114 120.400 -0.008 0.000 2.968 444 D HA 0.316 4.956 4.640 0.000 0.000 0.301 444 D C -0.664 175.620 176.300 -0.026 0.000 1.226 444 D CA -0.431 53.566 54.000 -0.005 0.000 0.746 444 D CB -0.171 40.615 40.800 -0.023 0.000 1.278 444 D HN 0.331 nan 8.370 nan 0.000 0.544 445 I N 1.506 122.077 120.570 0.002 0.000 2.648 445 I HA 0.191 4.361 4.170 0.000 0.000 0.284 445 I C 0.919 177.013 176.117 -0.038 0.000 1.153 445 I CA 0.133 61.424 61.300 -0.014 0.000 1.426 445 I CB 0.493 38.515 38.000 0.036 0.000 1.381 445 I HN -0.012 nan 8.210 nan 0.000 0.571 446 R N 6.822 127.274 120.500 -0.080 0.000 2.807 446 R HA 0.756 5.096 4.340 0.000 0.000 0.276 446 R C -1.083 175.109 176.300 -0.179 0.000 0.979 446 R CA -1.008 55.029 56.100 -0.105 0.000 0.928 446 R CB 2.529 32.771 30.300 -0.096 0.000 1.191 446 R HN 0.516 nan 8.270 nan 0.000 0.471 447 I N 1.299 121.725 120.570 -0.240 0.000 2.569 447 I HA 0.285 4.455 4.170 0.000 0.000 0.290 447 I C -0.518 175.337 176.117 -0.437 0.000 1.088 447 I CA -0.700 60.335 61.300 -0.443 0.000 1.047 447 I CB 2.617 40.176 38.000 -0.735 0.000 1.237 447 I HN 0.306 nan 8.210 nan 0.000 0.421 448 K N 6.234 126.396 120.400 -0.397 0.000 2.389 448 K HA 0.342 4.662 4.320 0.000 0.000 0.261 448 K C -1.418 175.049 176.600 -0.222 0.000 1.014 448 K CA -0.471 55.682 56.287 -0.223 0.000 0.920 448 K CB 0.793 33.221 32.500 -0.119 0.000 1.149 448 K HN 0.425 nan 8.250 nan 0.000 0.444 449 W N 2.445 123.787 121.300 0.070 0.000 2.218 449 W HA 0.123 4.783 4.660 0.000 0.000 0.326 449 W C 0.363 176.971 176.519 0.149 0.000 1.276 449 W CA -0.375 57.043 57.345 0.122 0.000 1.210 449 W CB 1.177 30.739 29.460 0.170 0.000 1.143 449 W HN 0.357 nan 8.180 nan 0.000 0.563 450 T N 2.906 117.728 114.554 0.447 0.000 2.806 450 T HA 0.023 4.373 4.350 0.000 0.000 0.290 450 T C -0.811 174.103 174.700 0.357 0.000 0.966 450 T CA -0.481 61.816 62.100 0.328 0.000 1.060 450 T CB 0.250 69.280 68.868 0.270 0.000 0.927 450 T HN 0.341 nan 8.240 nan 0.000 0.485 451 W N 5.241 126.590 121.300 0.081 0.000 2.308 451 W HA 0.130 4.790 4.660 0.000 0.000 0.324 451 W C -0.182 176.258 176.519 -0.132 0.000 1.387 451 W CA 0.082 57.452 57.345 0.041 0.000 1.250 451 W CB 0.090 29.562 29.460 0.020 0.000 1.257 451 W HN 0.590 nan 8.180 nan 0.000 0.554 452 H N 5.407 124.119 119.070 -0.596 0.000 2.609 452 H HA 0.106 4.662 4.556 0.000 0.000 0.344 452 H C -0.021 174.694 175.328 -1.022 0.000 1.040 452 H CA -0.425 55.213 56.048 -0.683 0.000 1.216 452 H CB 1.914 31.468 29.762 -0.347 0.000 1.529 452 H HN 0.512 nan 8.280 nan 0.000 0.519 453 N N 1.869 119.982 118.700 -0.978 0.000 2.294 453 N HA -0.056 4.684 4.740 0.000 0.000 0.186 453 N C 1.298 176.623 175.510 -0.308 0.000 1.107 453 N CA 0.496 53.115 53.050 -0.718 0.000 0.884 453 N CB 0.779 38.825 38.487 -0.735 0.000 1.030 453 N HN 0.392 nan 8.380 nan 0.000 0.482 454 V N -2.398 117.395 119.914 -0.202 0.000 3.572 454 V HA 0.433 4.553 4.120 0.000 0.000 0.260 454 V C 0.513 176.595 176.094 -0.019 0.000 1.324 454 V CA -0.110 62.164 62.300 -0.044 0.000 1.068 454 V CB -0.084 31.756 31.823 0.030 0.000 0.837 454 V HN -0.092 nan 8.190 nan 0.000 0.450 455 L N 1.615 122.746 121.223 -0.154 0.000 2.305 455 L HA 0.678 5.018 4.340 0.000 0.000 0.281 455 L C 0.333 176.807 176.870 -0.660 0.000 1.085 455 L CA 0.548 55.228 54.840 -0.266 0.000 0.813 455 L CB 1.383 43.285 42.059 -0.261 0.000 1.157 455 L HN 0.399 nan 8.230 nan 0.000 0.436 456 S N 2.307 117.229 115.700 -1.297 0.000 3.629 456 S HA 0.734 5.204 4.470 0.000 0.000 0.319 456 S C -1.539 172.256 174.600 -1.342 0.000 1.149 456 S CA -0.600 56.712 58.200 -1.480 0.000 1.099 456 S CB 1.504 63.544 63.200 -1.933 0.000 1.433 456 S HN 0.723 nan 8.310 nan 0.000 0.736 457 R N 0.754 120.664 120.500 -0.983 0.000 2.712 457 R HA 0.481 4.821 4.340 0.000 0.000 0.272 457 R C -3.548 172.807 176.300 0.092 0.000 1.032 457 R CA -1.690 54.267 56.100 -0.238 0.000 0.874 457 R CB 0.293 30.471 30.300 -0.203 0.000 1.256 457 R HN 0.476 nan 8.270 nan 0.000 0.468 458 P HA 0.233 nan 4.420 nan 0.000 0.276 458 P C -0.372 176.957 177.300 0.047 0.000 1.230 458 P CA 0.221 63.422 63.100 0.167 0.000 0.776 458 P CB 1.374 33.147 31.700 0.122 0.000 0.888 459 G N 3.052 111.869 108.800 0.029 0.000 3.392 459 G HA2 0.437 4.397 3.960 0.000 0.000 0.185 459 G HA3 0.437 4.397 3.960 0.000 0.000 0.185 459 G C -0.328 174.550 174.900 -0.037 0.000 1.206 459 G CA -0.286 44.792 45.100 -0.036 0.000 0.776 459 G HN 0.663 nan 8.290 nan 0.000 0.697 460 N N -1.517 117.143 118.700 -0.067 0.000 3.343 460 N HA 0.226 4.966 4.740 0.000 0.000 0.330 460 N C 0.503 175.971 175.510 -0.069 0.000 1.560 460 N CA -0.733 52.278 53.050 -0.065 0.000 0.752 460 N CB 0.078 38.513 38.487 -0.086 0.000 1.863 460 N HN 0.187 nan 8.380 nan 0.000 0.636 461 N N -0.120 118.540 118.700 -0.067 0.000 2.104 461 N HA -0.137 4.603 4.740 0.000 0.000 0.190 461 N C 0.560 176.021 175.510 -0.082 0.000 1.024 461 N CA 1.507 54.522 53.050 -0.058 0.000 0.853 461 N CB -0.131 38.326 38.487 -0.050 0.000 1.008 461 N HN 0.585 nan 8.380 nan 0.000 0.424 462 E N -0.325 119.799 120.200 -0.126 0.000 2.158 462 E HA 0.068 4.418 4.350 0.000 0.000 0.191 462 E C 0.263 176.617 176.600 -0.411 0.000 0.982 462 E CA 0.497 56.785 56.400 -0.186 0.000 0.823 462 E CB 0.177 29.777 29.700 -0.167 0.000 0.766 462 E HN 0.247 nan 8.360 nan 0.000 0.468 463 c N 2.579 120.952 118.600 -0.378 0.000 3.335 463 c HA 0.385 4.955 4.570 0.000 0.000 0.217 463 c C -2.308 171.676 174.090 -0.177 0.000 1.330 463 c CA -1.644 54.370 56.329 -0.525 0.000 1.470 463 c CB -0.086 42.172 42.510 -0.420 0.000 1.806 463 c HN 0.243 nan 8.230 nan 0.000 0.468 464 P HA 0.032 nan 4.420 nan 0.000 0.289 464 P C 0.207 177.577 177.300 0.116 0.000 1.299 464 P CA -0.333 62.794 63.100 0.045 0.000 0.766 464 P CB 0.623 32.366 31.700 0.072 0.000 1.226 465 W N 0.454 121.724 121.300 -0.050 0.000 2.435 465 W HA 0.096 4.756 4.660 0.000 0.000 0.337 465 W C 0.813 177.305 176.519 -0.045 0.000 1.300 465 W CA 2.457 59.764 57.345 -0.064 0.000 1.298 465 W CB -0.942 28.479 29.460 -0.065 0.000 1.217 465 W HN 0.876 nan 8.180 nan 0.000 0.565 466 G N 3.138 111.798 108.800 -0.233 0.000 2.176 466 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 466 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 466 G C 0.186 175.063 174.900 -0.039 0.000 0.979 466 G CA 0.463 45.488 45.100 -0.124 0.000 0.641 466 G HN 0.988 nan 8.290 nan 0.000 0.530 467 H N 1.077 120.093 119.070 -0.090 0.000 2.815 467 H HA 0.492 5.048 4.556 0.000 0.000 0.350 467 H C 1.365 176.678 175.328 -0.026 0.000 1.080 467 H CA 1.320 57.351 56.048 -0.027 0.000 1.433 467 H CB 0.879 30.636 29.762 -0.009 0.000 1.432 467 H HN 0.391 nan 8.280 nan 0.000 0.592 468 S N 2.599 118.102 115.700 -0.328 0.000 3.031 468 S HA 0.244 4.714 4.470 0.000 0.000 0.253 468 S C -0.658 173.997 174.600 0.093 0.000 0.996 468 S CA -0.646 57.550 58.200 -0.007 0.000 1.098 468 S CB -0.800 62.414 63.200 0.024 0.000 1.042 468 S HN 0.418 nan 8.310 nan 0.000 0.593 469 c N 2.845 121.313 118.600 -0.220 0.000 2.417 469 c HA 0.662 5.232 4.570 0.000 0.000 0.324 469 c C -2.560 171.465 174.090 -0.109 0.000 1.240 469 c CA -1.618 54.633 56.329 -0.130 0.000 1.632 469 c CB 1.190 43.587 42.510 -0.188 0.000 2.241 469 c HN 0.302 nan 8.230 nan 0.000 0.499 470 P HA 0.051 nan 4.420 nan 0.000 0.263 470 P C -0.528 176.537 177.300 -0.393 0.000 1.168 470 P CA 1.146 63.546 63.100 -1.167 0.000 0.759 470 P CB 0.367 31.530 31.700 -0.895 0.000 0.782 471 D N 1.593 121.845 120.400 -0.246 0.000 2.728 471 D HA 0.148 4.788 4.640 0.000 0.000 0.249 471 D C 0.084 176.423 176.300 0.065 0.000 1.225 471 D CA -0.540 53.450 54.000 -0.016 0.000 0.748 471 D CB 0.939 41.777 40.800 0.063 0.000 1.326 471 D HN 0.349 nan 8.370 nan 0.000 0.426 472 G N 0.680 109.491 108.800 0.018 0.000 3.314 472 G HA2 0.218 4.178 3.960 0.000 0.000 0.238 472 G HA3 0.218 4.178 3.960 0.000 0.000 0.238 472 G C 1.073 175.936 174.900 -0.062 0.000 1.184 472 G CA 0.222 45.335 45.100 0.022 0.000 0.806 472 G HN 0.682 nan 8.290 nan 0.000 0.536 473 c N -0.118 118.428 118.600 -0.090 0.000 2.665 473 c HA 0.565 5.135 4.570 0.000 0.000 0.416 473 c C 0.472 174.394 174.090 -0.280 0.000 1.305 473 c CA -1.289 54.940 56.329 -0.166 0.000 1.903 473 c CB -0.341 42.065 42.510 -0.173 0.000 2.704 473 c HN 0.288 nan 8.230 nan 0.000 0.629 474 I N 3.392 123.812 120.570 -0.251 0.000 2.466 474 I HA 0.469 4.639 4.170 0.000 0.000 0.279 474 I C 0.386 176.412 176.117 -0.152 0.000 1.033 474 I CA 0.425 61.560 61.300 -0.275 0.000 1.123 474 I CB 1.263 39.224 38.000 -0.064 0.000 1.237 474 I HN 1.059 nan 8.210 nan 0.000 0.460 475 T N 3.219 117.665 114.554 -0.180 0.000 2.631 475 T HA 0.774 5.124 4.350 0.000 0.000 0.261 475 T C -0.088 174.552 174.700 -0.100 0.000 1.109 475 T CA 0.476 62.512 62.100 -0.106 0.000 1.180 475 T CB 0.899 69.697 68.868 -0.118 0.000 1.756 475 T HN 1.033 nan 8.240 nan 0.000 0.443 476 G N -0.210 108.539 108.800 -0.085 0.000 2.782 476 G HA2 0.213 4.173 3.960 0.000 0.000 0.228 476 G HA3 0.213 4.173 3.960 0.000 0.000 0.228 476 G C -0.568 174.322 174.900 -0.017 0.000 1.372 476 G CA 0.028 45.079 45.100 -0.081 0.000 0.862 476 G HN 1.710 nan 8.290 nan 0.000 0.547 477 V N -0.862 119.048 119.914 -0.006 0.000 3.167 477 V HA 0.633 4.753 4.120 0.000 0.000 0.293 477 V C -0.887 175.257 176.094 0.082 0.000 1.379 477 V CA -0.559 61.781 62.300 0.067 0.000 1.019 477 V CB 1.897 33.766 31.823 0.076 0.000 1.115 477 V HN 1.771 nan 8.190 nan 0.000 0.442 478 Y N 4.239 124.541 120.300 0.002 0.000 2.480 478 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 478 Y C 0.583 176.376 175.900 -0.179 0.000 1.031 478 Y CA 1.037 59.107 58.100 -0.050 0.000 1.295 478 Y CB 0.858 39.239 38.460 -0.131 0.000 1.162 478 Y HN 0.779 nan 8.280 nan 0.000 0.523 479 T N 2.897 117.251 114.554 -0.334 0.000 3.135 479 T HA 0.232 4.582 4.350 0.000 0.000 0.357 479 T C -0.943 173.298 174.700 -0.766 0.000 1.112 479 T CA -1.083 60.805 62.100 -0.353 0.000 1.290 479 T CB -0.075 68.694 68.868 -0.165 0.000 1.018 479 T HN 0.634 nan 8.240 nan 0.000 0.527 480 D N 2.338 122.047 120.400 -1.151 0.000 2.371 480 D HA 0.549 5.189 4.640 0.000 0.000 0.242 480 D C -0.043 175.765 176.300 -0.820 0.000 1.218 480 D CA -0.745 52.229 54.000 -1.710 0.000 0.945 480 D CB 0.663 40.667 40.800 -1.327 0.000 1.137 480 D HN 0.765 nan 8.370 nan 0.000 0.464 481 A N 0.185 122.587 122.820 -0.698 0.000 2.374 481 A HA 0.480 4.800 4.320 0.000 0.000 0.305 481 A C -1.781 175.690 177.584 -0.189 0.000 1.053 481 A CA -0.884 50.955 52.037 -0.331 0.000 0.726 481 A CB 0.803 19.615 19.000 -0.314 0.000 1.229 481 A HN 0.586 nan 8.150 nan 0.000 0.431 482 Y N 4.521 124.697 120.300 -0.207 0.000 2.326 482 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 482 Y C -2.164 173.615 175.900 -0.200 0.000 1.023 482 Y CA -2.031 55.960 58.100 -0.181 0.000 1.143 482 Y CB 1.741 40.119 38.460 -0.138 0.000 1.183 482 Y HN 0.490 nan 8.280 nan 0.000 0.485 483 P HA 0.085 nan 4.420 nan 0.000 0.276 483 P C -0.198 177.023 177.300 -0.132 0.000 1.235 483 P CA 0.204 63.090 63.100 -0.357 0.000 0.772 483 P CB 1.621 32.842 31.700 -0.798 0.000 0.871 484 L N 1.455 122.634 121.223 -0.072 0.000 2.470 484 L HA 0.121 4.461 4.340 0.000 0.000 0.219 484 L C 1.135 177.998 176.870 -0.011 0.000 1.071 484 L CA 0.433 55.302 54.840 0.049 0.000 0.850 484 L CB -0.367 41.742 42.059 0.084 0.000 1.040 484 L HN 0.455 nan 8.230 nan 0.000 0.475 485 N N -1.069 117.445 118.700 -0.310 0.000 2.402 485 N HA 0.301 5.041 4.740 0.000 0.000 0.294 485 N C -2.412 173.083 175.510 -0.026 0.000 1.203 485 N CA -2.279 50.581 53.050 -0.317 0.000 0.838 485 N CB 0.691 38.645 38.487 -0.887 0.000 1.306 485 N HN -0.350 nan 8.380 nan 0.000 0.510 486 P HA -0.173 nan 4.420 nan 0.000 0.216 486 P C 0.997 178.437 177.300 0.232 0.000 1.154 486 P CA 2.519 65.736 63.100 0.195 0.000 0.865 486 P CB -0.026 31.769 31.700 0.159 0.000 0.789 487 T N -5.819 108.818 114.554 0.138 0.000 3.088 487 T HA 0.237 4.587 4.350 0.000 0.000 0.259 487 T C 1.541 176.363 174.700 0.203 0.000 1.122 487 T CA 0.548 62.736 62.100 0.147 0.000 1.095 487 T CB -0.966 67.951 68.868 0.083 0.000 0.930 487 T HN 0.250 nan 8.240 nan 0.000 0.508 488 G N 1.517 110.395 108.800 0.129 0.000 2.160 488 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 488 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 488 G C 0.937 175.935 174.900 0.162 0.000 1.008 488 G CA 0.788 45.941 45.100 0.090 0.000 0.724 488 G HN 1.117 nan 8.290 nan 0.000 0.514 489 S N -1.208 114.509 115.700 0.029 0.000 2.562 489 S HA 0.445 4.915 4.470 0.000 0.000 0.221 489 S C 0.871 175.447 174.600 -0.040 0.000 0.975 489 S CA 0.413 58.549 58.200 -0.107 0.000 0.918 489 S CB 0.333 63.465 63.200 -0.113 0.000 0.772 489 S HN 0.576 nan 8.310 nan 0.000 0.531 490 I N 2.486 123.008 120.570 -0.080 0.000 2.436 490 I HA 0.572 4.742 4.170 0.000 0.000 0.289 490 I C -0.564 175.513 176.117 -0.067 0.000 1.010 490 I CA -1.080 60.148 61.300 -0.121 0.000 1.098 490 I CB 2.099 39.836 38.000 -0.438 0.000 1.266 490 I HN 0.138 nan 8.210 nan 0.000 0.434 491 V N 1.869 121.791 119.914 0.014 0.000 3.181 491 V HA 0.680 4.800 4.120 0.000 0.000 0.308 491 V C -0.744 175.351 176.094 0.000 0.000 1.214 491 V CA -0.672 61.626 62.300 -0.004 0.000 1.053 491 V CB 1.953 33.729 31.823 -0.078 0.000 1.069 491 V HN 0.664 nan 8.190 nan 0.000 0.441 492 S N 0.643 116.313 115.700 -0.049 0.000 2.482 492 S HA 0.860 5.330 4.470 0.000 0.000 0.303 492 S C -0.628 173.852 174.600 -0.200 0.000 1.091 492 S CA 0.225 58.256 58.200 -0.281 0.000 1.057 492 S CB 1.225 64.316 63.200 -0.182 0.000 1.031 492 S HN 1.797 nan 8.310 nan 0.000 0.485 493 S N 2.715 118.255 115.700 -0.268 0.000 2.552 493 S HA 0.561 5.031 4.470 0.000 0.000 0.272 493 S C -1.862 172.609 174.600 -0.214 0.000 1.150 493 S CA -0.526 57.560 58.200 -0.191 0.000 0.849 493 S CB 1.266 64.334 63.200 -0.220 0.000 1.113 493 S HN 0.615 nan 8.310 nan 0.000 0.458 494 V N 4.906 124.726 119.914 -0.156 0.000 2.328 494 V HA 0.474 4.594 4.120 0.000 0.000 0.278 494 V C 0.217 176.243 176.094 -0.114 0.000 1.021 494 V CA -0.551 61.642 62.300 -0.179 0.000 0.838 494 V CB 0.275 32.011 31.823 -0.145 0.000 0.999 494 V HN 0.712 nan 8.190 nan 0.000 0.447 495 I N 2.810 123.332 120.570 -0.079 0.000 2.783 495 I HA 0.593 4.763 4.170 0.000 0.000 0.312 495 I C -0.427 175.715 176.117 0.041 0.000 0.988 495 I CA -0.790 60.524 61.300 0.023 0.000 1.182 495 I CB 1.239 39.340 38.000 0.168 0.000 1.368 495 I HN 0.294 nan 8.210 nan 0.000 0.511 496 L N 2.952 124.245 121.223 0.117 0.000 2.272 496 L HA 0.270 4.610 4.340 0.000 0.000 0.284 496 L C -0.500 176.420 176.870 0.083 0.000 1.045 496 L CA -0.287 54.593 54.840 0.068 0.000 0.842 496 L CB 0.602 42.706 42.059 0.075 0.000 1.224 496 L HN 0.631 nan 8.230 nan 0.000 0.430 497 D N 2.668 123.016 120.400 -0.086 0.000 2.545 497 D HA 0.176 4.816 4.640 0.000 0.000 0.227 497 D C -0.324 175.766 176.300 -0.350 0.000 1.150 497 D CA 0.527 54.321 54.000 -0.345 0.000 1.046 497 D CB 0.430 41.050 40.800 -0.300 0.000 1.098 497 D HN 0.392 nan 8.370 nan 0.000 0.502 498 S N 1.821 117.329 115.700 -0.320 0.000 2.537 498 S HA 0.156 4.626 4.470 0.000 0.000 0.271 498 S C 0.670 175.214 174.600 -0.092 0.000 1.148 498 S CA -0.643 57.440 58.200 -0.196 0.000 0.868 498 S CB 1.465 64.620 63.200 -0.075 0.000 1.115 498 S HN 0.138 nan 8.310 nan 0.000 0.461 499 Q N 2.118 121.870 119.800 -0.080 0.000 2.050 499 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 499 Q C 0.759 176.808 176.000 0.080 0.000 0.980 499 Q CA 1.635 57.459 55.803 0.035 0.000 0.840 499 Q CB -0.088 28.647 28.738 -0.004 0.000 0.898 499 Q HN 0.726 nan 8.270 nan 0.000 0.424 500 K N -1.065 119.353 120.400 0.031 0.000 2.558 500 K HA 0.213 4.533 4.320 0.000 0.000 0.215 500 K C -0.043 176.566 176.600 0.015 0.000 1.298 500 K CA -0.010 56.290 56.287 0.023 0.000 1.008 500 K CB 1.444 33.945 32.500 0.002 0.000 1.073 500 K HN -0.100 nan 8.250 nan 0.000 0.606 501 S N 1.155 116.861 115.700 0.011 0.000 2.593 501 S HA 0.382 4.852 4.470 0.000 0.000 0.297 501 S C -0.172 174.441 174.600 0.021 0.000 1.112 501 S CA -0.892 57.313 58.200 0.010 0.000 1.043 501 S CB 1.769 64.968 63.200 -0.002 0.000 1.054 501 S HN 0.110 nan 8.310 nan 0.000 0.516 502 R N 1.791 122.308 120.500 0.027 0.000 3.268 502 R HA 0.354 4.694 4.340 0.000 0.000 0.217 502 R C -0.214 176.102 176.300 0.027 0.000 1.568 502 R CA -0.220 55.903 56.100 0.037 0.000 1.322 502 R CB -0.563 29.766 30.300 0.048 0.000 1.280 502 R HN 0.509 nan 8.270 nan 0.000 0.667 503 V N -2.494 117.427 119.914 0.012 0.000 3.202 503 V HA 0.410 4.530 4.120 0.000 0.000 0.306 503 V C 0.095 176.174 176.094 -0.025 0.000 1.283 503 V CA -1.227 61.071 62.300 -0.003 0.000 1.065 503 V CB 2.081 33.898 31.823 -0.011 0.000 1.079 503 V HN 0.821 nan 8.190 nan 0.000 0.448 504 N N 1.062 119.740 118.700 -0.037 0.000 2.726 504 N HA -0.081 4.659 4.740 0.000 0.000 0.253 504 N C -2.366 173.097 175.510 -0.080 0.000 1.059 504 N CA 0.441 53.452 53.050 -0.065 0.000 0.701 504 N CB -0.185 38.252 38.487 -0.085 0.000 0.899 504 N HN 0.824 nan 8.380 nan 0.000 0.548 505 P HA 0.093 nan 4.420 nan 0.000 0.267 505 P C -0.498 176.703 177.300 -0.164 0.000 1.205 505 P CA 0.113 63.146 63.100 -0.111 0.000 0.765 505 P CB 1.286 32.909 31.700 -0.129 0.000 0.828 506 V N 5.710 125.529 119.914 -0.158 0.000 2.531 506 V HA 0.312 4.432 4.120 0.000 0.000 0.301 506 V C 0.581 176.543 176.094 -0.220 0.000 1.034 506 V CA -0.771 61.425 62.300 -0.174 0.000 0.865 506 V CB 1.859 33.605 31.823 -0.128 0.000 0.995 506 V HN 0.409 nan 8.190 nan 0.000 0.424 507 I N 3.840 124.239 120.570 -0.285 0.000 2.416 507 I HA 0.382 4.552 4.170 0.000 0.000 0.288 507 I C 0.432 176.384 176.117 -0.275 0.000 1.051 507 I CA 0.561 61.622 61.300 -0.398 0.000 1.375 507 I CB 1.358 39.054 38.000 -0.505 0.000 1.407 507 I HN 0.628 nan 8.210 nan 0.000 0.516 508 T N 5.613 119.973 114.554 -0.324 0.000 2.893 508 T HA 0.510 4.860 4.350 0.000 0.000 0.293 508 T C -1.266 173.210 174.700 -0.372 0.000 1.027 508 T CA -0.404 61.566 62.100 -0.216 0.000 0.988 508 T CB 0.739 69.546 68.868 -0.102 0.000 1.043 508 T HN 0.260 nan 8.240 nan 0.000 0.461 509 Y N 2.275 122.581 120.300 0.009 0.000 2.334 509 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 509 Y C 0.548 176.471 175.900 0.039 0.000 0.960 509 Y CA -0.400 57.723 58.100 0.037 0.000 1.164 509 Y CB 1.896 40.395 38.460 0.064 0.000 1.155 509 Y HN 0.594 nan 8.280 nan 0.000 0.478 510 S N 1.844 117.618 115.700 0.124 0.000 2.588 510 S HA 0.716 5.186 4.470 0.000 0.000 0.275 510 S C -0.341 174.316 174.600 0.095 0.000 1.130 510 S CA -0.481 57.778 58.200 0.097 0.000 0.855 510 S CB 1.192 64.421 63.200 0.049 0.000 1.116 510 S HN 0.690 nan 8.310 nan 0.000 0.472 511 T N 0.209 114.814 114.554 0.084 0.000 2.892 511 T HA 0.725 5.075 4.350 0.000 0.000 0.280 511 T C 1.540 176.259 174.700 0.033 0.000 1.004 511 T CA -0.101 62.034 62.100 0.057 0.000 0.950 511 T CB 0.456 69.359 68.868 0.058 0.000 1.309 511 T HN 0.997 nan 8.240 nan 0.000 0.592 512 A N 0.272 123.045 122.820 -0.078 0.000 2.019 512 A HA 0.062 4.382 4.320 0.000 0.000 0.219 512 A C 2.209 179.674 177.584 -0.197 0.000 1.164 512 A CA 1.981 53.865 52.037 -0.256 0.000 0.644 512 A CB -1.360 17.485 19.000 -0.257 0.000 0.805 512 A HN 1.098 nan 8.150 nan 0.000 0.449 513 T N -4.170 110.364 114.554 -0.034 0.000 3.004 513 T HA 0.351 4.701 4.350 0.000 0.000 0.266 513 T C 0.106 174.827 174.700 0.035 0.000 0.986 513 T CA 0.275 62.381 62.100 0.010 0.000 0.902 513 T CB 0.165 69.102 68.868 0.115 0.000 1.118 513 T HN 0.434 nan 8.240 nan 0.000 0.522 514 E N 0.786 121.012 120.200 0.042 0.000 2.304 514 E HA 0.414 4.764 4.350 0.000 0.000 0.277 514 E C -1.369 175.268 176.600 0.061 0.000 0.898 514 E CA -0.771 55.661 56.400 0.054 0.000 0.764 514 E CB 1.711 31.449 29.700 0.063 0.000 1.216 514 E HN 0.121 nan 8.360 nan 0.000 0.419 515 R N 3.266 123.801 120.500 0.058 0.000 2.272 515 R HA 0.167 4.507 4.340 0.000 0.000 0.334 515 R C 0.759 177.098 176.300 0.066 0.000 1.117 515 R CA -0.127 56.009 56.100 0.060 0.000 0.966 515 R CB 0.815 31.144 30.300 0.048 0.000 1.049 515 R HN 0.356 nan 8.270 nan 0.000 0.477 516 V N 2.041 122.010 119.914 0.092 0.000 2.379 516 V HA -0.042 4.078 4.120 0.000 0.000 0.243 516 V C 0.679 176.829 176.094 0.094 0.000 1.035 516 V CA 1.056 63.413 62.300 0.095 0.000 1.035 516 V CB -0.277 31.618 31.823 0.120 0.000 0.673 516 V HN 0.669 nan 8.190 nan 0.000 0.457 517 N N 0.620 119.400 118.700 0.134 0.000 2.454 517 N HA 0.302 5.042 4.740 0.000 0.000 0.291 517 N C -1.231 174.377 175.510 0.162 0.000 1.079 517 N CA -0.321 52.804 53.050 0.124 0.000 0.893 517 N CB 1.915 40.468 38.487 0.111 0.000 1.512 517 N HN 0.706 nan 8.380 nan 0.000 0.497 518 E N 1.457 121.710 120.200 0.088 0.000 2.458 518 E HA 0.647 4.997 4.350 0.000 0.000 0.278 518 E C -1.618 174.989 176.600 0.011 0.000 1.004 518 E CA -1.015 55.414 56.400 0.049 0.000 0.823 518 E CB 2.159 31.858 29.700 -0.001 0.000 1.396 518 E HN 0.198 nan 8.360 nan 0.000 0.463 519 L N 0.790 121.992 121.223 -0.036 0.000 2.516 519 L HA 0.659 4.999 4.340 0.000 0.000 0.267 519 L C -1.453 175.356 176.870 -0.103 0.000 0.957 519 L CA -0.306 54.503 54.840 -0.051 0.000 0.860 519 L CB 1.849 43.888 42.059 -0.034 0.000 1.265 519 L HN 0.849 nan 8.230 nan 0.000 0.403 520 A N 5.096 127.861 122.820 -0.090 0.000 2.409 520 A HA 0.406 4.726 4.320 0.000 0.000 0.262 520 A C 1.168 178.674 177.584 -0.131 0.000 1.113 520 A CA -0.127 51.842 52.037 -0.114 0.000 0.790 520 A CB 0.037 18.985 19.000 -0.087 0.000 1.046 520 A HN 0.894 nan 8.150 nan 0.000 0.496 521 I N 1.064 121.516 120.570 -0.197 0.000 2.394 521 I HA -0.152 4.018 4.170 0.000 0.000 0.251 521 I C 1.463 177.525 176.117 -0.091 0.000 1.136 521 I CA 1.292 62.455 61.300 -0.228 0.000 1.425 521 I CB -0.062 37.665 38.000 -0.455 0.000 1.079 521 I HN 0.727 nan 8.210 nan 0.000 0.425 522 L N -0.919 120.261 121.223 -0.072 0.000 3.580 522 L HA 0.327 4.667 4.340 0.000 0.000 0.202 522 L C -1.254 175.594 176.870 -0.036 0.000 1.328 522 L CA 0.161 54.984 54.840 -0.028 0.000 1.173 522 L CB -0.223 41.836 42.059 0.001 0.000 1.785 522 L HN 0.349 nan 8.230 nan 0.000 0.639 523 N N -1.626 117.054 118.700 -0.033 0.000 3.449 523 N HA 0.193 4.933 4.740 0.000 0.000 0.312 523 N C -0.201 175.287 175.510 -0.037 0.000 1.557 523 N CA -0.116 52.910 53.050 -0.040 0.000 0.864 523 N CB 0.249 38.719 38.487 -0.030 0.000 1.799 523 N HN 0.299 nan 8.380 nan 0.000 0.554 524 R N -1.306 119.170 120.500 -0.040 0.000 2.328 524 R HA -0.008 4.332 4.340 0.000 0.000 0.207 524 R C 0.546 176.835 176.300 -0.018 0.000 1.056 524 R CA 1.706 57.784 56.100 -0.036 0.000 1.016 524 R CB -0.928 29.345 30.300 -0.045 0.000 0.872 524 R HN 0.729 nan 8.270 nan 0.000 0.471 525 T N -1.641 112.907 114.554 -0.010 0.000 3.118 525 T HA 0.050 4.400 4.350 0.000 0.000 0.260 525 T C 0.560 175.268 174.700 0.015 0.000 1.139 525 T CA -0.188 61.914 62.100 0.003 0.000 1.085 525 T CB 0.076 68.948 68.868 0.006 0.000 0.934 525 T HN 0.161 nan 8.240 nan 0.000 0.518 526 L N 2.622 123.851 121.223 0.011 0.000 2.261 526 L HA 0.531 4.871 4.340 0.000 0.000 0.289 526 L C -0.358 176.525 176.870 0.022 0.000 1.059 526 L CA -0.339 54.517 54.840 0.026 0.000 0.816 526 L CB 0.885 42.958 42.059 0.022 0.000 1.191 526 L HN 0.029 nan 8.230 nan 0.000 0.431 527 S N 3.616 119.336 115.700 0.034 0.000 2.586 527 S HA 0.892 5.362 4.470 0.000 0.000 0.274 527 S C -0.094 174.529 174.600 0.039 0.000 1.281 527 S CA -0.097 58.122 58.200 0.033 0.000 1.035 527 S CB 1.300 64.522 63.200 0.036 0.000 0.962 527 S HN 0.933 nan 8.310 nan 0.000 0.512 528 A N 1.405 124.250 122.820 0.043 0.000 2.602 528 A HA 0.886 5.206 4.320 0.000 0.000 0.290 528 A C 0.134 177.764 177.584 0.077 0.000 1.114 528 A CA -0.290 51.782 52.037 0.058 0.000 0.683 528 A CB 0.956 19.988 19.000 0.053 0.000 1.281 528 A HN 0.857 nan 8.150 nan 0.000 0.416 529 G N -1.053 107.813 108.800 0.110 0.000 3.414 529 G HA2 0.460 4.420 3.960 0.000 0.000 0.196 529 G HA3 0.460 4.420 3.960 0.000 0.000 0.196 529 G C -0.115 174.920 174.900 0.225 0.000 1.486 529 G CA -0.173 45.015 45.100 0.147 0.000 0.811 529 G HN 1.057 nan 8.290 nan 0.000 0.704 530 Y N 1.898 122.264 120.300 0.109 0.000 2.683 530 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 530 Y C 0.474 176.479 175.900 0.176 0.000 1.245 530 Y CA 0.655 58.855 58.100 0.165 0.000 1.485 530 Y CB 0.679 39.196 38.460 0.095 0.000 1.328 530 Y HN 0.520 nan 8.280 nan 0.000 0.603 531 T N 2.660 117.335 114.554 0.202 0.000 2.912 531 T HA 0.490 4.840 4.350 0.000 0.000 0.299 531 T C -0.783 173.976 174.700 0.098 0.000 1.052 531 T CA -0.809 61.418 62.100 0.212 0.000 0.996 531 T CB 1.715 70.637 68.868 0.089 0.000 1.070 531 T HN 0.738 nan 8.240 nan 0.000 0.465 532 T N 1.179 115.885 114.554 0.254 0.000 2.912 532 T HA 0.673 5.023 4.350 0.000 0.000 0.299 532 T C -1.210 173.610 174.700 0.201 0.000 1.052 532 T CA -0.324 61.913 62.100 0.228 0.000 0.996 532 T CB 1.829 70.941 68.868 0.406 0.000 1.070 532 T HN 0.848 nan 8.240 nan 0.000 0.465 533 T N 2.899 117.529 114.554 0.127 0.000 2.841 533 T HA 0.650 5.000 4.350 0.000 0.000 0.285 533 T C -1.158 173.591 174.700 0.082 0.000 0.991 533 T CA -0.553 61.599 62.100 0.087 0.000 0.966 533 T CB 1.522 70.448 68.868 0.098 0.000 0.962 533 T HN 0.526 nan 8.240 nan 0.000 0.438 534 S N 1.768 117.456 115.700 -0.021 0.000 2.594 534 S HA 0.611 5.081 4.470 0.000 0.000 0.296 534 S C -0.579 173.794 174.600 -0.379 0.000 1.124 534 S CA -0.567 57.589 58.200 -0.075 0.000 1.011 534 S CB 0.293 63.564 63.200 0.119 0.000 1.016 534 S HN 0.865 nan 8.310 nan 0.000 0.485 535 c N 5.073 123.048 118.600 -1.042 0.000 2.454 535 c HA 0.854 5.424 4.570 0.000 0.000 0.336 535 c C 0.022 173.786 174.090 -0.544 0.000 1.189 535 c CA -0.807 55.024 56.329 -0.830 0.000 1.877 535 c CB -0.048 41.876 42.510 -0.976 0.000 2.348 535 c HN 0.893 nan 8.230 nan 0.000 0.508 536 I N -0.243 120.136 120.570 -0.319 0.000 3.174 536 I HA 0.870 5.040 4.170 0.000 0.000 0.313 536 I C -0.217 175.836 176.117 -0.105 0.000 1.155 536 I CA -0.381 60.829 61.300 -0.150 0.000 0.977 536 I CB 2.222 40.189 38.000 -0.056 0.000 1.248 536 I HN 0.639 nan 8.210 nan 0.000 0.453 537 T N -1.564 112.980 114.554 -0.015 0.000 2.887 537 T HA 0.458 4.808 4.350 0.000 0.000 0.288 537 T C -0.997 173.799 174.700 0.160 0.000 1.021 537 T CA -0.492 61.657 62.100 0.082 0.000 1.000 537 T CB 1.289 70.221 68.868 0.106 0.000 1.034 537 T HN 0.874 nan 8.240 nan 0.000 0.467 538 H N 2.314 121.459 119.070 0.125 0.000 2.887 538 H HA 0.309 4.865 4.556 0.000 0.000 0.300 538 H C -0.323 175.074 175.328 0.115 0.000 1.038 538 H CA -0.895 55.173 56.048 0.033 0.000 1.352 538 H CB 0.245 30.094 29.762 0.144 0.000 1.473 538 H HN 0.873 nan 8.280 nan 0.000 0.503 539 Y N 1.614 121.952 120.300 0.063 0.000 2.835 539 Y HA -0.536 4.014 4.550 0.000 0.000 0.470 539 Y C 1.853 177.789 175.900 0.059 0.000 1.154 539 Y CA 1.736 59.835 58.100 -0.000 0.000 2.680 539 Y CB -0.993 37.389 38.460 -0.130 0.000 1.184 539 Y HN 0.710 nan 8.280 nan 0.000 0.622 540 N N 1.357 120.194 118.700 0.229 0.000 2.322 540 N HA 0.073 4.813 4.740 0.000 0.000 0.194 540 N C -0.610 174.980 175.510 0.134 0.000 1.126 540 N CA 0.630 53.763 53.050 0.139 0.000 0.845 540 N CB 0.238 38.765 38.487 0.067 0.000 0.976 540 N HN 0.270 nan 8.380 nan 0.000 0.475 541 K N 0.388 120.892 120.400 0.175 0.000 2.267 541 K HA 0.584 4.904 4.320 0.000 0.000 0.246 541 K C -0.046 176.590 176.600 0.060 0.000 0.954 541 K CA -0.647 55.694 56.287 0.089 0.000 0.824 541 K CB 2.330 34.863 32.500 0.053 0.000 1.167 541 K HN 0.128 nan 8.250 nan 0.000 0.431 542 G N 1.084 109.809 108.800 -0.125 0.000 2.420 542 G HA2 0.668 4.628 3.960 0.000 0.000 0.331 542 G HA3 0.668 4.628 3.960 0.000 0.000 0.331 542 G C -1.480 173.018 174.900 -0.671 0.000 1.168 542 G CA -0.296 44.636 45.100 -0.280 0.000 0.936 542 G HN 0.349 nan 8.290 nan 0.000 0.479 543 Y N -0.922 119.240 120.300 -0.229 0.000 2.562 543 Y HA 0.540 5.090 4.550 0.000 0.000 0.345 543 Y C -0.092 175.535 175.900 -0.456 0.000 1.045 543 Y CA -0.852 57.068 58.100 -0.301 0.000 1.028 543 Y CB 2.308 40.533 38.460 -0.391 0.000 1.297 543 Y HN 0.614 nan 8.280 nan 0.000 0.463 544 c N 2.451 120.872 118.600 -0.298 0.000 2.455 544 c HA 0.605 5.175 4.570 0.000 0.000 0.320 544 c C -0.761 172.893 174.090 -0.727 0.000 1.226 544 c CA -1.165 54.864 56.329 -0.499 0.000 1.569 544 c CB -0.123 42.182 42.510 -0.342 0.000 2.200 544 c HN 0.640 nan 8.230 nan 0.000 0.491 545 F N 3.127 122.818 119.950 -0.433 0.000 2.408 545 F HA 0.417 4.944 4.527 0.000 0.000 0.344 545 F C 0.939 176.465 175.800 -0.456 0.000 1.112 545 F CA -0.059 57.736 58.000 -0.342 0.000 1.096 545 F CB 0.763 39.625 39.000 -0.230 0.000 1.129 545 F HN 0.521 nan 8.300 nan 0.000 0.486 546 H N 4.861 124.076 119.070 0.242 0.000 2.547 546 H HA 0.473 5.029 4.556 0.000 0.000 0.342 546 H C -0.567 174.929 175.328 0.279 0.000 1.048 546 H CA -0.544 55.633 56.048 0.215 0.000 1.204 546 H CB 2.098 31.973 29.762 0.188 0.000 1.493 546 H HN 0.477 nan 8.280 nan 0.000 0.511 547 I N 3.538 124.318 120.570 0.351 0.000 2.378 547 I HA 0.251 4.421 4.170 0.000 0.000 0.291 547 I C -0.278 176.063 176.117 0.373 0.000 0.992 547 I CA -0.876 60.615 61.300 0.319 0.000 1.154 547 I CB 1.837 40.004 38.000 0.279 0.000 1.315 547 I HN 0.148 nan 8.210 nan 0.000 0.448 548 V N 5.774 125.916 119.914 0.380 0.000 2.531 548 V HA 0.242 4.362 4.120 0.000 0.000 0.301 548 V C -0.071 176.181 176.094 0.264 0.000 1.034 548 V CA -0.841 61.657 62.300 0.331 0.000 0.865 548 V CB 1.886 33.896 31.823 0.311 0.000 0.995 548 V HN 0.663 nan 8.190 nan 0.000 0.424 549 E N 4.547 124.880 120.200 0.221 0.000 2.265 549 E HA 0.235 4.585 4.350 0.000 0.000 0.272 549 E C -0.791 175.868 176.600 0.097 0.000 1.067 549 E CA -0.195 56.283 56.400 0.129 0.000 0.900 549 E CB 0.771 30.539 29.700 0.114 0.000 1.017 549 E HN 0.344 nan 8.360 nan 0.000 0.431 550 I N 3.367 123.962 120.570 0.042 0.000 2.392 550 I HA 0.126 4.296 4.170 0.000 0.000 0.295 550 I C 0.349 176.396 176.117 -0.118 0.000 0.985 550 I CA -0.679 60.627 61.300 0.011 0.000 1.221 550 I CB 1.254 39.284 38.000 0.051 0.000 1.366 550 I HN 0.427 nan 8.210 nan 0.000 0.467 551 N N 5.599 124.273 118.700 -0.043 0.000 2.419 551 N HA 0.138 4.878 4.740 0.000 0.000 0.264 551 N C -0.689 174.835 175.510 0.023 0.000 1.031 551 N CA -0.223 52.804 53.050 -0.039 0.000 0.951 551 N CB 0.410 38.911 38.487 0.024 0.000 1.101 551 N HN 0.483 nan 8.380 nan 0.000 0.488 552 H N 3.444 122.544 119.070 0.049 0.000 2.872 552 H HA 0.110 4.666 4.556 0.000 0.000 0.273 552 H C 1.011 176.359 175.328 0.035 0.000 1.205 552 H CA -0.481 55.591 56.048 0.041 0.000 1.342 552 H CB 1.212 30.996 29.762 0.038 0.000 1.469 552 H HN 0.501 nan 8.280 nan 0.000 0.487 553 K N 1.315 121.807 120.400 0.153 0.000 2.059 553 K HA -0.228 4.092 4.320 0.000 0.000 0.212 553 K C 2.121 178.765 176.600 0.074 0.000 1.050 553 K CA 1.972 58.312 56.287 0.089 0.000 0.927 553 K CB 0.041 32.581 32.500 0.067 0.000 0.714 553 K HN 0.535 nan 8.250 nan 0.000 0.447 554 S N 1.570 117.312 115.700 0.070 0.000 2.368 554 S HA -0.195 4.275 4.470 0.000 0.000 0.226 554 S C 1.898 176.529 174.600 0.052 0.000 1.044 554 S CA 1.514 59.741 58.200 0.044 0.000 1.062 554 S CB -0.631 62.580 63.200 0.018 0.000 0.931 554 S HN 0.250 nan 8.310 nan 0.000 0.440 555 L N 1.346 122.617 121.223 0.079 0.000 2.567 555 L HA 0.307 4.647 4.340 0.000 0.000 0.225 555 L C 1.148 178.061 176.870 0.073 0.000 1.119 555 L CA 0.296 55.181 54.840 0.075 0.000 0.871 555 L CB -0.883 41.233 42.059 0.095 0.000 1.036 555 L HN 0.520 nan 8.230 nan 0.000 0.459 556 N N 0.918 119.665 118.700 0.077 0.000 2.776 556 N HA -0.160 4.580 4.740 0.000 0.000 0.250 556 N C -0.039 175.507 175.510 0.059 0.000 1.112 556 N CA 0.482 53.569 53.050 0.061 0.000 0.733 556 N CB -0.419 38.096 38.487 0.048 0.000 1.097 556 N HN 0.538 nan 8.380 nan 0.000 0.558 557 T N -1.966 112.632 114.554 0.073 0.000 2.910 557 T HA 0.769 5.119 4.350 0.000 0.000 0.287 557 T C -0.049 174.648 174.700 -0.006 0.000 1.050 557 T CA -0.922 61.208 62.100 0.049 0.000 1.011 557 T CB 2.355 71.266 68.868 0.073 0.000 1.195 557 T HN 0.139 nan 8.240 nan 0.000 0.540 558 L N 0.788 121.994 121.223 -0.028 0.000 2.342 558 L HA 0.766 5.106 4.340 0.000 0.000 0.271 558 L C -0.767 176.042 176.870 -0.102 0.000 1.008 558 L CA -0.961 53.830 54.840 -0.081 0.000 0.818 558 L CB 2.111 44.156 42.059 -0.025 0.000 1.296 558 L HN 0.746 nan 8.230 nan 0.000 0.427 559 Q N 3.275 122.976 119.800 -0.165 0.000 2.275 559 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 559 Q C -2.763 173.221 176.000 -0.027 0.000 0.960 559 Q CA -1.549 54.200 55.803 -0.090 0.000 0.801 559 Q CB 2.645 31.311 28.738 -0.119 0.000 1.302 559 Q HN 0.120 nan 8.270 nan 0.000 0.433 560 P HA 0.162 nan 4.420 nan 0.000 0.268 560 P C -1.113 176.215 177.300 0.047 0.000 1.205 560 P CA 0.066 63.221 63.100 0.092 0.000 0.771 560 P CB 0.535 32.338 31.700 0.172 0.000 0.858 561 M N 3.552 123.186 119.600 0.055 0.000 2.457 561 M HA 0.486 4.966 4.480 0.000 0.000 0.300 561 M C -1.729 174.461 176.300 -0.182 0.000 1.141 561 M CA -1.268 53.967 55.300 -0.109 0.000 0.901 561 M CB 1.673 34.182 32.600 -0.151 0.000 1.687 561 M HN 0.094 nan 8.290 nan 0.000 0.449 562 L N 4.132 125.151 121.223 -0.340 0.000 2.307 562 L HA 0.722 5.062 4.340 0.000 0.000 0.282 562 L C -2.028 174.572 176.870 -0.450 0.000 1.051 562 L CA 0.270 54.977 54.840 -0.221 0.000 0.804 562 L CB 0.979 42.925 42.059 -0.188 0.000 1.197 562 L HN 0.691 nan 8.230 nan 0.000 0.431 563 F N 3.071 123.107 119.950 0.144 0.000 2.588 563 F HA 0.702 5.229 4.527 0.000 0.000 0.314 563 F C -0.403 175.537 175.800 0.233 0.000 1.069 563 F CA -0.755 57.347 58.000 0.169 0.000 0.931 563 F CB 2.041 41.140 39.000 0.164 0.000 1.260 563 F HN 0.258 nan 8.300 nan 0.000 0.465 564 K N 0.503 121.123 120.400 0.367 0.000 2.468 564 K HA 0.719 5.039 4.320 0.000 0.000 0.252 564 K C -1.002 175.736 176.600 0.231 0.000 0.932 564 K CA -0.821 55.590 56.287 0.206 0.000 0.794 564 K CB 2.344 34.885 32.500 0.069 0.000 1.241 564 K HN 0.689 nan 8.250 nan 0.000 0.428 565 T N -1.976 112.708 114.554 0.216 0.000 2.896 565 T HA 0.465 4.815 4.350 0.000 0.000 0.297 565 T C -0.927 173.869 174.700 0.160 0.000 1.108 565 T CA -1.000 61.246 62.100 0.243 0.000 1.004 565 T CB 1.698 70.803 68.868 0.396 0.000 1.159 565 T HN 0.528 nan 8.240 nan 0.000 0.499 566 E N 1.254 121.498 120.200 0.073 0.000 2.266 566 E HA 0.448 4.798 4.350 0.000 0.000 0.277 566 E C -0.472 175.985 176.600 -0.239 0.000 1.018 566 E CA -0.910 55.391 56.400 -0.166 0.000 0.840 566 E CB 0.739 30.336 29.700 -0.171 0.000 1.082 566 E HN 0.597 nan 8.360 nan 0.000 0.395 567 I N 6.490 126.860 120.570 -0.334 0.000 2.517 567 I HA 0.090 4.260 4.170 0.000 0.000 0.285 567 I C -1.622 174.277 176.117 -0.364 0.000 1.106 567 I CA -1.614 59.426 61.300 -0.434 0.000 1.402 567 I CB 0.620 38.540 38.000 -0.133 0.000 1.399 567 I HN 0.437 nan 8.210 nan 0.000 0.535 568 P HA 0.055 nan 4.420 nan 0.000 0.218 568 P C -0.468 176.761 177.300 -0.117 0.000 1.793 568 P CA -0.114 62.828 63.100 -0.263 0.000 0.941 568 P CB 0.013 31.561 31.700 -0.254 0.000 1.919 569 K N 1.730 122.094 120.400 -0.061 0.000 2.159 569 K HA 0.459 4.779 4.320 0.000 0.000 0.266 569 K C -0.212 176.279 176.600 -0.183 0.000 0.975 569 K CA -0.224 56.021 56.287 -0.070 0.000 0.865 569 K CB 1.474 33.941 32.500 -0.055 0.000 1.087 569 K HN 0.302 nan 8.250 nan 0.000 0.446 570 S N 1.895 117.462 115.700 -0.222 0.000 2.819 570 S HA 0.606 5.076 4.470 0.000 0.000 0.299 570 S C -1.024 173.416 174.600 -0.268 0.000 1.192 570 S CA -0.818 57.253 58.200 -0.215 0.000 0.847 570 S CB 1.054 64.174 63.200 -0.132 0.000 1.224 570 S HN 0.634 nan 8.310 nan 0.000 0.537 571 c N 1.672 120.148 118.600 -0.208 0.000 2.563 571 c HA 1.018 5.588 4.570 0.000 0.000 0.314 571 c C 0.151 174.163 174.090 -0.130 0.000 1.199 571 c CA 0.035 56.244 56.329 -0.201 0.000 1.564 571 c CB 0.957 43.351 42.510 -0.193 0.000 2.173 571 c HN 1.204 nan 8.230 nan 0.000 0.485 572 S N 0.000 115.635 115.700 -0.109 0.000 2.498 572 S HA 0.000 4.470 4.470 0.000 0.000 0.327 572 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 572 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 572 S HN 0.000 nan 8.310 nan 0.000 0.517