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 2am4_1_A DATA FIRST_RESID 106 DATA SEQUENCE AVIPILVIAc DRSTVRRCLD KLLHYRPSAE LFPIIVSQDc GHEETAQVIA DATA SEQUENCE SYGSAVTHIR QPDLSNIAVQ PDHRKFQGYY KIARHYRWAL GQIFHNFNYP DATA SEQUENCE AAVVVEDDLE VAPDFFEYFQ ATYPLLKADP SLWcVSAWND NGKEQMVDSS DATA SEQUENCE KPELLYRTDF FPGLGWLLLA ELWAELEPKW PKAFWDDWMR RPEQRKGRAc DATA SEQUENCE VRPEISRTMT FGRKGVSHGQ FFDQHLKFIK LNQQFVPFTQ LDLSYLQQEA DATA SEQUENCE YDRDFLARVY GAPQLQVEKV RTNDRKELGE VRVQYTGRDS FKAFAKALGV DATA SEQUENCE MDDLKSGVPR AGYRGIVTFL FRGRRVHLAP PQTWDGYDPS WT 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 106 A HA 0.000 nan 4.320 nan 0.000 0.244 106 A C 0.000 177.421 177.584 -0.271 0.000 1.274 106 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 106 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 107 V N 1.632 121.407 119.914 -0.230 0.000 2.406 107 V HA 0.447 4.919 4.120 0.587 0.000 0.272 107 V C -0.272 175.582 176.094 -0.399 0.000 1.043 107 V CA 0.161 62.285 62.300 -0.292 0.000 0.915 107 V CB 0.642 32.407 31.823 -0.098 0.000 0.988 107 V HN 0.546 nan 8.190 nan 0.000 0.466 108 I N 8.060 128.305 120.570 -0.541 0.000 2.466 108 I HA 0.344 4.866 4.170 0.587 0.000 0.279 108 I C -2.304 173.567 176.117 -0.410 0.000 1.033 108 I CA -1.834 59.178 61.300 -0.481 0.000 1.123 108 I CB 2.171 39.932 38.000 -0.399 0.000 1.237 108 I HN 0.430 nan 8.210 nan 0.000 0.460 109 P HA 0.198 nan 4.420 nan 0.000 0.274 109 P C -0.770 176.299 177.300 -0.387 0.000 1.231 109 P CA -0.176 62.549 63.100 -0.624 0.000 0.790 109 P CB 1.497 32.519 31.700 -1.131 0.000 0.951 110 I N 3.017 123.439 120.570 -0.247 0.000 2.312 110 I HA 0.217 4.739 4.170 0.587 0.000 0.290 110 I C 0.353 176.288 176.117 -0.303 0.000 1.008 110 I CA -0.887 60.292 61.300 -0.202 0.000 1.226 110 I CB 0.657 38.644 38.000 -0.022 0.000 1.371 110 I HN 0.257 nan 8.210 nan 0.000 0.468 111 L N 8.925 129.917 121.223 -0.385 0.000 2.264 111 L HA 0.437 5.129 4.340 0.587 0.000 0.287 111 L C -0.523 176.139 176.870 -0.347 0.000 1.039 111 L CA -0.189 54.401 54.840 -0.417 0.000 0.829 111 L CB 1.129 42.855 42.059 -0.556 0.000 1.211 111 L HN 0.277 nan 8.230 nan 0.000 0.427 112 V N 6.540 126.295 119.914 -0.264 0.000 2.432 112 V HA 0.368 4.840 4.120 0.587 0.000 0.275 112 V C 0.277 176.252 176.094 -0.198 0.000 1.043 112 V CA -0.538 61.637 62.300 -0.208 0.000 0.925 112 V CB 1.291 33.016 31.823 -0.164 0.000 0.985 112 V HN 0.494 nan 8.190 nan 0.000 0.466 113 I N 4.803 125.249 120.570 -0.207 0.000 2.304 113 I HA 0.667 5.190 4.170 0.587 0.000 0.291 113 I C 0.457 176.564 176.117 -0.016 0.000 1.018 113 I CA 0.086 61.274 61.300 -0.187 0.000 1.260 113 I CB 0.935 38.730 38.000 -0.341 0.000 1.390 113 I HN 0.717 nan 8.210 nan 0.000 0.475 114 A N 5.054 127.933 122.820 0.098 0.000 2.435 114 A HA 0.763 5.436 4.320 0.587 0.000 0.296 114 A C -0.028 177.624 177.584 0.114 0.000 1.147 114 A CA -0.314 51.770 52.037 0.077 0.000 0.775 114 A CB 1.980 20.999 19.000 0.031 0.000 1.340 114 A HN 0.851 nan 8.150 nan 0.000 0.427 115 c N -1.139 117.486 118.600 0.042 0.000 3.337 115 c HA 0.435 5.358 4.570 0.587 0.000 0.136 115 c C -0.503 173.564 174.090 -0.037 0.000 2.675 115 c CA 1.035 57.370 56.329 0.010 0.000 0.861 115 c CB -0.264 42.254 42.510 0.014 0.000 1.366 115 c HN 0.925 nan 8.230 nan 0.000 0.677 116 D N 0.656 120.974 120.400 -0.138 0.000 2.673 116 D HA 0.270 5.263 4.640 0.587 0.000 0.278 116 D C -0.054 175.926 176.300 -0.534 0.000 1.393 116 D CA -0.023 53.716 54.000 -0.435 0.000 0.805 116 D CB -0.540 40.013 40.800 -0.411 0.000 1.110 116 D HN 0.496 nan 8.370 nan 0.000 0.476 117 R N 0.487 120.847 120.500 -0.234 0.000 2.343 117 R HA 0.344 5.036 4.340 0.587 0.000 0.320 117 R C 1.014 177.285 176.300 -0.049 0.000 0.956 117 R CA -0.258 55.760 56.100 -0.137 0.000 0.836 117 R CB 1.628 31.893 30.300 -0.057 0.000 1.151 117 R HN 0.095 nan 8.270 nan 0.000 0.450 118 S N 0.405 116.098 115.700 -0.012 0.000 2.507 118 S HA -0.134 4.688 4.470 0.587 0.000 0.235 118 S C 1.566 176.199 174.600 0.055 0.000 0.988 118 S CA 1.245 59.473 58.200 0.048 0.000 0.944 118 S CB -0.265 62.978 63.200 0.071 0.000 0.762 118 S HN 0.726 nan 8.310 nan 0.000 0.526 119 T N -0.681 113.913 114.554 0.067 0.000 3.227 119 T HA 0.135 4.838 4.350 0.587 0.000 0.257 119 T C 1.377 176.179 174.700 0.171 0.000 1.162 119 T CA 0.521 62.683 62.100 0.104 0.000 1.051 119 T CB -0.415 68.562 68.868 0.181 0.000 0.953 119 T HN 0.261 nan 8.240 nan 0.000 0.535 120 V N 1.376 121.356 119.914 0.110 0.000 2.867 120 V HA -0.100 4.373 4.120 0.587 0.000 0.260 120 V C 2.696 178.824 176.094 0.057 0.000 1.099 120 V CA 1.665 64.011 62.300 0.078 0.000 1.122 120 V CB -0.782 31.044 31.823 0.005 0.000 0.708 120 V HN 0.588 nan 8.190 nan 0.000 0.490 121 R N 0.253 120.803 120.500 0.083 0.000 2.091 121 R HA -0.232 4.461 4.340 0.587 0.000 0.238 121 R C 2.528 178.872 176.300 0.074 0.000 1.136 121 R CA 2.235 58.411 56.100 0.126 0.000 0.959 121 R CB -0.454 29.914 30.300 0.114 0.000 0.856 121 R HN 0.573 nan 8.270 nan 0.000 0.437 122 R N 0.002 120.507 120.500 0.008 0.000 2.081 122 R HA -0.162 4.531 4.340 0.587 0.000 0.235 122 R C 2.505 178.822 176.300 0.029 0.000 1.131 122 R CA 1.773 57.825 56.100 -0.080 0.000 0.960 122 R CB -0.710 29.347 30.300 -0.405 0.000 0.856 122 R HN 0.427 nan 8.270 nan 0.000 0.436 123 C N 0.507 119.899 119.300 0.154 0.000 2.436 123 C HA -0.036 4.776 4.460 0.587 0.000 0.277 123 C C 2.542 177.530 174.990 -0.004 0.000 1.241 123 C CA 0.820 59.915 59.018 0.128 0.000 1.721 123 C CB -1.062 26.746 27.740 0.113 0.000 2.043 123 C HN 0.617 nan 8.230 nan 0.000 0.472 124 L N 0.654 121.832 121.223 -0.074 0.000 2.083 124 L HA -0.097 4.596 4.340 0.587 0.000 0.209 124 L C 2.433 179.270 176.870 -0.055 0.000 1.083 124 L CA 1.808 56.535 54.840 -0.189 0.000 0.752 124 L CB -0.850 40.862 42.059 -0.578 0.000 0.899 124 L HN 0.350 nan 8.230 nan 0.000 0.433 125 D N 0.103 120.527 120.400 0.040 0.000 2.123 125 D HA -0.164 4.828 4.640 0.587 0.000 0.196 125 D C 2.246 178.551 176.300 0.008 0.000 0.992 125 D CA 1.083 55.127 54.000 0.074 0.000 0.833 125 D CB -0.026 40.796 40.800 0.037 0.000 0.954 125 D HN 0.121 nan 8.370 nan 0.000 0.455 126 K N 0.328 120.721 120.400 -0.012 0.000 2.062 126 K HA 0.002 4.675 4.320 0.587 0.000 0.205 126 K C 2.434 179.080 176.600 0.077 0.000 1.051 126 K CA 0.208 56.480 56.287 -0.025 0.000 0.941 126 K CB -0.566 31.966 32.500 0.053 0.000 0.719 126 K HN 0.241 nan 8.250 nan 0.000 0.440 127 L N 0.743 122.018 121.223 0.086 0.000 2.012 127 L HA -0.182 4.510 4.340 0.587 0.000 0.210 127 L C 2.449 179.466 176.870 0.246 0.000 1.073 127 L CA 1.105 56.074 54.840 0.215 0.000 0.748 127 L CB -0.434 41.679 42.059 0.090 0.000 0.891 127 L HN 0.092 nan 8.230 nan 0.000 0.431 128 L N -1.378 119.905 121.223 0.101 0.000 2.141 128 L HA -0.227 4.465 4.340 0.587 0.000 0.209 128 L C 2.585 179.469 176.870 0.024 0.000 1.094 128 L CA 0.901 55.773 54.840 0.055 0.000 0.763 128 L CB -0.567 41.539 42.059 0.078 0.000 0.908 128 L HN 0.314 nan 8.230 nan 0.000 0.437 129 H N -0.727 118.283 119.070 -0.100 0.000 2.357 129 H HA -0.172 4.726 4.556 0.569 0.000 0.301 129 H C 1.799 177.030 175.328 -0.162 0.000 1.082 129 H CA 1.850 57.773 56.048 -0.208 0.000 1.342 129 H CB -0.019 29.492 29.762 -0.419 0.000 1.389 129 H HN 0.330 nan 8.280 nan 0.000 0.511 130 Y N -0.213 120.143 120.300 0.093 0.000 2.510 130 Y HA 0.109 5.025 4.550 0.610 0.000 0.273 130 Y C 1.123 176.917 175.900 -0.176 0.000 1.119 130 Y CA -0.301 57.844 58.100 0.076 0.000 1.286 130 Y CB 0.287 38.975 38.460 0.380 0.000 1.061 130 Y HN -0.029 nan 8.280 nan 0.000 0.542 131 R N 3.557 123.841 120.500 -0.360 0.000 2.480 131 R HA -0.046 4.646 4.340 0.587 0.000 0.303 131 R C -1.733 174.285 176.300 -0.470 0.000 0.985 131 R CA -0.566 54.919 56.100 -1.026 0.000 1.051 131 R CB 0.379 30.280 30.300 -0.666 0.000 0.935 131 R HN 0.088 nan 8.270 nan 0.000 0.410 132 P HA 0.026 nan 4.420 nan 0.000 0.235 132 P C -0.462 176.833 177.300 -0.008 0.000 1.177 132 P CA 0.401 63.447 63.100 -0.090 0.000 0.785 132 P CB 0.633 32.355 31.700 0.037 0.000 0.885 133 S N -1.309 114.409 115.700 0.031 0.000 2.626 133 S HA 0.558 5.381 4.470 0.587 0.000 0.275 133 S C 0.625 175.262 174.600 0.063 0.000 1.175 133 S CA -0.080 58.156 58.200 0.060 0.000 0.982 133 S CB 0.981 64.233 63.200 0.086 0.000 1.093 133 S HN 0.033 nan 8.310 nan 0.000 0.472 134 A N 3.836 126.664 122.820 0.013 0.000 1.969 134 A HA 0.046 4.718 4.320 0.587 0.000 0.218 134 A C 1.626 179.212 177.584 0.003 0.000 1.169 134 A CA 1.493 53.537 52.037 0.011 0.000 0.635 134 A CB -0.503 18.498 19.000 0.002 0.000 0.810 134 A HN 0.889 nan 8.150 nan 0.000 0.445 135 E N -0.138 120.055 120.200 -0.012 0.000 2.072 135 E HA -0.061 4.641 4.350 0.587 0.000 0.190 135 E C 1.780 178.321 176.600 -0.098 0.000 0.982 135 E CA 0.980 57.360 56.400 -0.034 0.000 0.803 135 E CB -0.210 29.475 29.700 -0.026 0.000 0.755 135 E HN 0.596 nan 8.360 nan 0.000 0.453 136 L N -0.452 120.675 121.223 -0.160 0.000 2.270 136 L HA 0.030 4.723 4.340 0.587 0.000 0.210 136 L C 0.462 176.930 176.870 -0.671 0.000 1.104 136 L CA 0.483 55.071 54.840 -0.420 0.000 0.804 136 L CB 0.245 41.995 42.059 -0.515 0.000 0.937 136 L HN 0.048 nan 8.230 nan 0.000 0.450 137 F N 0.601 120.506 119.950 -0.075 0.000 2.523 137 F HA 0.322 5.201 4.527 0.586 0.000 0.322 137 F C -2.163 173.579 175.800 -0.097 0.000 1.361 137 F CA -2.261 55.703 58.000 -0.059 0.000 1.151 137 F CB 0.344 39.394 39.000 0.083 0.000 1.391 137 F HN -0.166 nan 8.300 nan 0.000 0.566 138 P HA 0.129 nan 4.420 nan 0.000 0.271 138 P C -0.194 177.028 177.300 -0.130 0.000 1.216 138 P CA 0.220 63.262 63.100 -0.098 0.000 0.776 138 P CB 1.726 33.335 31.700 -0.152 0.000 0.881 139 I N 3.819 124.334 120.570 -0.091 0.000 2.339 139 I HA 0.305 4.827 4.170 0.587 0.000 0.290 139 I C 0.257 176.275 176.117 -0.165 0.000 0.994 139 I CA -0.718 60.513 61.300 -0.115 0.000 1.191 139 I CB 1.056 39.019 38.000 -0.063 0.000 1.343 139 I HN 0.076 nan 8.210 nan 0.000 0.458 140 I N 7.570 127.996 120.570 -0.240 0.000 2.382 140 I HA 0.304 4.827 4.170 0.587 0.000 0.286 140 I C -0.190 175.820 176.117 -0.178 0.000 1.002 140 I CA -0.688 60.466 61.300 -0.243 0.000 1.135 140 I CB 1.646 39.383 38.000 -0.439 0.000 1.288 140 I HN 0.128 nan 8.210 nan 0.000 0.448 141 V N 5.119 124.985 119.914 -0.079 0.000 2.328 141 V HA 0.266 4.739 4.120 0.587 0.000 0.278 141 V C 0.531 176.682 176.094 0.095 0.000 1.021 141 V CA -0.420 61.851 62.300 -0.049 0.000 0.838 141 V CB 1.416 33.180 31.823 -0.098 0.000 0.999 141 V HN 0.811 nan 8.190 nan 0.000 0.447 142 S N 4.792 120.541 115.700 0.082 0.000 2.438 142 S HA 0.392 5.214 4.470 0.587 0.000 0.293 142 S C -0.434 174.377 174.600 0.353 0.000 1.141 142 S CA -0.441 57.924 58.200 0.274 0.000 1.080 142 S CB 0.752 64.095 63.200 0.237 0.000 0.978 142 S HN 0.807 nan 8.310 nan 0.000 0.479 143 Q N 3.563 123.551 119.800 0.313 0.000 2.316 143 Q HA 0.341 5.033 4.340 0.587 0.000 0.264 143 Q C -1.121 174.820 176.000 -0.100 0.000 0.987 143 Q CA -0.690 55.219 55.803 0.177 0.000 0.852 143 Q CB 1.268 30.161 28.738 0.259 0.000 1.287 143 Q HN 0.713 nan 8.270 nan 0.000 0.448 144 D N 0.936 121.163 120.400 -0.289 0.000 2.549 144 D HA 0.357 5.350 4.640 0.587 0.000 0.270 144 D C 0.450 176.648 176.300 -0.169 0.000 1.181 144 D CA 0.011 53.733 54.000 -0.463 0.000 1.070 144 D CB 1.021 41.419 40.800 -0.669 0.000 1.154 144 D HN 0.852 nan 8.370 nan 0.000 0.602 145 c N -0.910 117.607 118.600 -0.138 0.000 5.883 145 c HA -0.108 4.814 4.570 0.587 0.000 0.327 145 c C 1.716 175.799 174.090 -0.012 0.000 2.424 145 c CA 0.862 57.162 56.329 -0.048 0.000 2.187 145 c CB -2.066 40.438 42.510 -0.010 0.000 3.226 145 c HN 1.196 nan 8.230 nan 0.000 0.268 146 G N 0.039 108.836 108.800 -0.005 0.000 2.143 146 G HA2 -0.268 4.045 3.960 0.587 0.000 0.248 146 G HA3 -0.268 4.045 3.960 0.587 0.000 0.248 146 G C -0.097 174.838 174.900 0.059 0.000 0.991 146 G CA 0.762 45.868 45.100 0.010 0.000 0.689 146 G HN 1.281 nan 8.290 nan 0.000 0.522 147 H N 0.798 119.865 119.070 -0.005 0.000 3.138 147 H HA 0.173 5.080 4.556 0.584 0.000 0.275 147 H C 1.525 176.864 175.328 0.019 0.000 0.997 147 H CA 0.865 56.916 56.048 0.005 0.000 1.460 147 H CB 0.830 30.596 29.762 0.007 0.000 1.524 147 H HN 0.373 nan 8.280 nan 0.000 0.532 148 E N 4.049 124.135 120.200 -0.191 0.000 2.058 148 E HA -0.217 4.485 4.350 0.587 0.000 0.194 148 E C 1.954 178.517 176.600 -0.062 0.000 0.997 148 E CA 1.855 58.191 56.400 -0.107 0.000 0.801 148 E CB -0.022 29.604 29.700 -0.124 0.000 0.746 148 E HN 0.864 nan 8.360 nan 0.000 0.450 149 E N -1.090 119.018 120.200 -0.153 0.000 2.077 149 E HA -0.167 4.535 4.350 0.587 0.000 0.193 149 E C 1.758 178.444 176.600 0.143 0.000 0.989 149 E CA 1.739 58.149 56.400 0.017 0.000 0.800 149 E CB -0.110 29.619 29.700 0.049 0.000 0.746 149 E HN 0.269 nan 8.360 nan 0.000 0.452 150 T N 0.486 115.233 114.554 0.321 0.000 2.788 150 T HA -0.114 4.588 4.350 0.587 0.000 0.268 150 T C 1.809 176.584 174.700 0.124 0.000 1.044 150 T CA 1.152 63.380 62.100 0.214 0.000 1.139 150 T CB -0.250 68.742 68.868 0.207 0.000 0.867 150 T HN 0.333 nan 8.240 nan 0.000 0.454 151 A N 1.479 124.388 122.820 0.149 0.000 1.902 151 A HA -0.159 4.513 4.320 0.587 0.000 0.217 151 A C 2.281 179.944 177.584 0.132 0.000 1.181 151 A CA 1.414 53.561 52.037 0.183 0.000 0.623 151 A CB -0.582 18.539 19.000 0.201 0.000 0.818 151 A HN 0.550 nan 8.150 nan 0.000 0.443 152 Q N -0.509 119.346 119.800 0.092 0.000 2.119 152 Q HA -0.091 4.601 4.340 0.587 0.000 0.201 152 Q C 2.124 178.162 176.000 0.063 0.000 0.972 152 Q CA 1.464 57.308 55.803 0.068 0.000 0.847 152 Q CB -0.345 28.417 28.738 0.040 0.000 0.903 152 Q HN 0.498 nan 8.270 nan 0.000 0.433 153 V N 1.175 121.132 119.914 0.072 0.000 2.295 153 V HA -0.265 4.208 4.120 0.587 0.000 0.246 153 V C 2.142 178.338 176.094 0.170 0.000 1.049 153 V CA 1.643 64.002 62.300 0.099 0.000 1.024 153 V CB -0.434 31.455 31.823 0.110 0.000 0.648 153 V HN 0.336 nan 8.190 nan 0.000 0.447 154 I N 0.513 121.117 120.570 0.055 0.000 2.226 154 I HA -0.225 4.298 4.170 0.587 0.000 0.245 154 I C 2.636 178.785 176.117 0.054 0.000 1.100 154 I CA 1.491 62.762 61.300 -0.048 0.000 1.374 154 I CB -0.603 37.089 38.000 -0.513 0.000 1.057 154 I HN 0.281 nan 8.210 nan 0.000 0.413 155 A N 0.719 123.571 122.820 0.053 0.000 2.019 155 A HA -0.211 4.461 4.320 0.587 0.000 0.219 155 A C 2.442 180.091 177.584 0.107 0.000 1.164 155 A CA 1.945 54.060 52.037 0.131 0.000 0.644 155 A CB -0.785 18.307 19.000 0.152 0.000 0.805 155 A HN 0.544 nan 8.150 nan 0.000 0.449 156 S N -1.607 114.139 115.700 0.075 0.000 2.474 156 S HA -0.145 4.677 4.470 0.587 0.000 0.235 156 S C 1.525 176.068 174.600 -0.095 0.000 0.997 156 S CA 1.095 59.277 58.200 -0.031 0.000 0.949 156 S CB -0.772 62.363 63.200 -0.108 0.000 0.766 156 S HN 0.576 nan 8.310 nan 0.000 0.517 157 Y N 2.631 122.922 120.300 -0.014 0.000 2.561 157 Y HA 0.302 4.841 4.550 -0.018 0.000 0.291 157 Y C 2.125 178.025 175.900 0.001 0.000 1.141 157 Y CA -0.048 58.045 58.100 -0.012 0.000 1.303 157 Y CB -0.777 37.670 38.460 -0.022 0.000 1.015 157 Y HN 0.507 nan 8.280 nan 0.000 0.547 158 G N 0.502 109.380 108.800 0.131 0.000 2.596 158 G HA2 -0.419 3.894 3.960 0.587 0.000 0.295 158 G HA3 -0.419 3.894 3.960 0.587 0.000 0.295 158 G C 1.286 176.246 174.900 0.100 0.000 1.240 158 G CA 0.843 45.998 45.100 0.092 0.000 0.985 158 G HN 0.593 nan 8.290 nan 0.000 0.555 159 S N 0.495 116.239 115.700 0.074 0.000 2.595 159 S HA 0.355 5.177 4.470 0.587 0.000 0.235 159 S C 2.308 176.947 174.600 0.066 0.000 0.974 159 S CA 1.275 59.515 58.200 0.067 0.000 0.942 159 S CB -0.098 63.132 63.200 0.050 0.000 0.766 159 S HN 1.975 nan 8.310 nan 0.000 0.536 160 A N 1.136 124.008 122.820 0.086 0.000 2.067 160 A HA 0.394 5.066 4.320 0.587 0.000 0.219 160 A C 1.118 178.731 177.584 0.048 0.000 1.158 160 A CA 0.932 53.017 52.037 0.079 0.000 0.661 160 A CB -0.527 18.556 19.000 0.137 0.000 0.801 160 A HN 1.152 nan 8.150 nan 0.000 0.452 161 V N -5.249 114.695 119.914 0.050 0.000 3.181 161 V HA 0.724 5.196 4.120 0.587 0.000 0.308 161 V C -0.682 175.437 176.094 0.043 0.000 1.214 161 V CA -0.627 61.676 62.300 0.004 0.000 1.053 161 V CB 1.589 33.372 31.823 -0.067 0.000 1.069 161 V HN -0.066 nan 8.190 nan 0.000 0.441 162 T N 1.709 116.282 114.554 0.031 0.000 2.772 162 T HA 0.424 5.126 4.350 0.587 0.000 0.288 162 T C -0.663 174.125 174.700 0.148 0.000 0.994 162 T CA 0.011 62.170 62.100 0.098 0.000 0.951 162 T CB -0.154 68.772 68.868 0.097 0.000 0.933 162 T HN 0.931 nan 8.240 nan 0.000 0.447 163 H N 4.902 124.013 119.070 0.068 0.000 2.594 163 H HA 0.573 5.491 4.556 0.603 0.000 0.304 163 H C -0.154 175.245 175.328 0.119 0.000 1.068 163 H CA -0.921 55.171 56.048 0.074 0.000 1.308 163 H CB 0.382 30.184 29.762 0.067 0.000 1.409 163 H HN 0.613 nan 8.280 nan 0.000 0.460 164 I N 2.180 122.907 120.570 0.263 0.000 2.797 164 I HA 0.581 5.103 4.170 0.587 0.000 0.307 164 I C -1.019 175.216 176.117 0.198 0.000 1.033 164 I CA -1.301 60.137 61.300 0.230 0.000 1.071 164 I CB 2.449 40.675 38.000 0.376 0.000 1.255 164 I HN 0.491 nan 8.210 nan 0.000 0.445 165 R N 2.977 123.539 120.500 0.103 0.000 2.513 165 R HA 0.312 5.005 4.340 0.587 0.000 0.301 165 R C -0.790 175.211 176.300 -0.499 0.000 0.968 165 R CA -0.865 55.165 56.100 -0.117 0.000 0.872 165 R CB 1.860 32.044 30.300 -0.192 0.000 1.177 165 R HN 0.611 nan 8.270 nan 0.000 0.444 166 Q N 5.192 124.597 119.800 -0.658 0.000 2.247 166 Q HA 0.018 4.711 4.340 0.587 0.000 0.288 166 Q C -1.423 174.087 176.000 -0.816 0.000 1.079 166 Q CA -0.792 54.313 55.803 -1.163 0.000 0.932 166 Q CB 1.092 29.404 28.738 -0.711 0.000 1.133 166 Q HN 0.433 nan 8.270 nan 0.000 0.377 167 P HA -0.039 nan 4.420 nan 0.000 0.225 167 P C -0.085 177.042 177.300 -0.288 0.000 1.156 167 P CA 0.567 63.394 63.100 -0.456 0.000 0.787 167 P CB 0.479 31.963 31.700 -0.360 0.000 0.802 168 D N 0.488 120.715 120.400 -0.290 0.000 2.473 168 D HA 0.186 5.178 4.640 0.587 0.000 0.226 168 D C 0.639 176.861 176.300 -0.130 0.000 1.089 168 D CA -0.430 53.476 54.000 -0.157 0.000 0.883 168 D CB 0.109 40.847 40.800 -0.103 0.000 1.029 168 D HN -0.017 nan 8.370 nan 0.000 0.517 169 L N 2.304 123.462 121.223 -0.109 0.000 2.685 169 L HA 0.117 4.810 4.340 0.587 0.000 0.233 169 L C 1.005 177.847 176.870 -0.046 0.000 1.173 169 L CA -0.248 54.541 54.840 -0.084 0.000 0.961 169 L CB -0.368 41.639 42.059 -0.086 0.000 1.217 169 L HN 0.242 nan 8.230 nan 0.000 0.478 170 S N -1.159 114.520 115.700 -0.034 0.000 2.614 170 S HA 0.250 5.072 4.470 0.587 0.000 0.265 170 S C 0.351 174.950 174.600 -0.003 0.000 1.303 170 S CA -0.821 57.370 58.200 -0.016 0.000 1.000 170 S CB 0.995 64.190 63.200 -0.009 0.000 0.935 170 S HN 0.166 nan 8.310 nan 0.000 0.551 171 N N 0.556 119.255 118.700 -0.002 0.000 2.482 171 N HA 0.327 5.419 4.740 0.587 0.000 0.260 171 N C -0.470 175.043 175.510 0.004 0.000 1.236 171 N CA -0.041 53.009 53.050 0.000 0.000 0.938 171 N CB 0.215 38.698 38.487 -0.007 0.000 1.128 171 N HN 0.607 nan 8.380 nan 0.000 0.448 172 I N 0.843 121.412 120.570 -0.001 0.000 2.412 172 I HA 0.302 4.825 4.170 0.587 0.000 0.296 172 I C 0.416 176.489 176.117 -0.074 0.000 0.987 172 I CA -1.039 60.261 61.300 -0.000 0.000 1.180 172 I CB 1.519 39.556 38.000 0.062 0.000 1.340 172 I HN 0.389 nan 8.210 nan 0.000 0.455 173 A N 6.617 129.413 122.820 -0.040 0.000 2.404 173 A HA 0.502 5.175 4.320 0.587 0.000 0.273 173 A C -0.005 177.497 177.584 -0.137 0.000 1.144 173 A CA -0.374 51.628 52.037 -0.060 0.000 0.806 173 A CB 0.060 19.059 19.000 -0.002 0.000 1.080 173 A HN 0.602 nan 8.150 nan 0.000 0.509 174 V N 0.997 120.769 119.914 -0.236 0.000 2.966 174 V HA 0.522 4.995 4.120 0.587 0.000 0.317 174 V C 0.082 176.162 176.094 -0.023 0.000 1.070 174 V CA -1.119 60.961 62.300 -0.368 0.000 1.008 174 V CB 1.123 32.630 31.823 -0.528 0.000 1.070 174 V HN 0.823 nan 8.190 nan 0.000 0.457 175 Q N 1.494 121.382 119.800 0.146 0.000 2.382 175 Q HA 0.317 5.009 4.340 0.587 0.000 0.229 175 Q C -1.712 174.307 176.000 0.031 0.000 1.006 175 Q CA -1.758 54.098 55.803 0.088 0.000 0.916 175 Q CB 0.801 29.585 28.738 0.077 0.000 1.235 175 Q HN 0.593 nan 8.270 nan 0.000 0.512 176 P HA -0.165 nan 4.420 nan 0.000 0.220 176 P C 0.289 177.592 177.300 0.005 0.000 1.144 176 P CA 1.381 64.482 63.100 0.003 0.000 0.800 176 P CB 0.195 31.892 31.700 -0.006 0.000 0.772 177 D N -2.860 117.493 120.400 -0.079 0.000 2.339 177 D HA -0.076 4.917 4.640 0.587 0.000 0.217 177 D C 0.606 177.010 176.300 0.174 0.000 1.050 177 D CA 0.466 54.436 54.000 -0.051 0.000 0.856 177 D CB -1.120 39.562 40.800 -0.197 0.000 0.922 177 D HN 0.350 nan 8.370 nan 0.000 0.518 178 H N -0.265 118.964 119.070 0.265 0.000 2.510 178 H HA 0.318 5.227 4.556 0.588 0.000 0.266 178 H C 1.249 176.772 175.328 0.325 0.000 1.146 178 H CA -0.746 55.583 56.048 0.467 0.000 0.993 178 H CB 0.687 30.760 29.762 0.518 0.000 1.727 178 H HN -0.194 nan 8.280 nan 0.000 0.590 179 R N 1.058 121.719 120.500 0.269 0.000 2.117 179 R HA -0.117 4.575 4.340 0.587 0.000 0.243 179 R C 1.268 177.592 176.300 0.040 0.000 1.143 179 R CA 1.170 57.337 56.100 0.111 0.000 0.968 179 R CB -0.061 30.276 30.300 0.061 0.000 0.863 179 R HN 0.400 nan 8.270 nan 0.000 0.444 180 K N -0.540 119.819 120.400 -0.068 0.000 2.525 180 K HA 0.019 4.692 4.320 0.587 0.000 0.192 180 K C 0.484 176.787 176.600 -0.494 0.000 1.029 180 K CA 0.442 56.512 56.287 -0.361 0.000 1.029 180 K CB 0.174 32.296 32.500 -0.629 0.000 0.814 180 K HN 0.102 nan 8.250 nan 0.000 0.503 181 F N 0.122 120.187 119.950 0.193 0.000 2.772 181 F HA 0.149 5.028 4.527 0.586 0.000 0.302 181 F C 1.789 177.774 175.800 0.310 0.000 1.136 181 F CA -0.635 57.530 58.000 0.274 0.000 1.322 181 F CB 0.344 39.417 39.000 0.122 0.000 0.967 181 F HN -0.077 nan 8.300 nan 0.000 0.513 182 Q N 1.463 121.412 119.800 0.248 0.000 2.112 182 Q HA -0.152 4.541 4.340 0.587 0.000 0.206 182 Q C 2.420 178.554 176.000 0.224 0.000 0.987 182 Q CA 2.378 58.268 55.803 0.145 0.000 0.858 182 Q CB -0.655 28.111 28.738 0.047 0.000 0.905 182 Q HN 0.470 nan 8.270 nan 0.000 0.420 183 G N -1.194 107.728 108.800 0.204 0.000 2.450 183 G HA2 -0.266 4.047 3.960 0.587 0.000 0.220 183 G HA3 -0.266 4.047 3.960 0.587 0.000 0.220 183 G C 0.841 175.788 174.900 0.079 0.000 1.130 183 G CA 1.001 46.160 45.100 0.098 0.000 0.760 183 G HN 0.477 nan 8.290 nan 0.000 0.557 184 Y N -0.800 119.554 120.300 0.089 0.000 2.293 184 Y HA 0.012 4.916 4.550 0.590 0.000 0.291 184 Y C 2.519 178.356 175.900 -0.104 0.000 1.137 184 Y CA 0.770 58.806 58.100 -0.107 0.000 1.202 184 Y CB -0.394 37.747 38.460 -0.531 0.000 0.990 184 Y HN 0.203 nan 8.280 nan 0.000 0.537 185 Y N 0.211 120.525 120.300 0.024 0.000 2.242 185 Y HA -0.165 4.737 4.550 0.587 0.000 0.291 185 Y C 2.200 178.153 175.900 0.088 0.000 1.137 185 Y CA 1.136 59.252 58.100 0.027 0.000 1.181 185 Y CB -0.361 38.131 38.460 0.053 0.000 0.989 185 Y HN -0.004 nan 8.280 nan 0.000 0.527 186 K N -0.075 120.476 120.400 0.252 0.000 2.097 186 K HA -0.132 4.540 4.320 0.587 0.000 0.205 186 K C 1.970 178.706 176.600 0.227 0.000 1.050 186 K CA 1.491 57.893 56.287 0.192 0.000 0.938 186 K CB -0.317 32.258 32.500 0.125 0.000 0.718 186 K HN 0.286 nan 8.250 nan 0.000 0.442 187 I N 1.089 121.788 120.570 0.215 0.000 2.163 187 I HA -0.308 4.214 4.170 0.587 0.000 0.243 187 I C 2.518 178.854 176.117 0.365 0.000 1.085 187 I CA 1.243 62.720 61.300 0.296 0.000 1.347 187 I CB -0.394 37.752 38.000 0.242 0.000 1.044 187 I HN 0.158 nan 8.210 nan 0.000 0.408 188 A N 0.701 123.698 122.820 0.294 0.000 1.902 188 A HA -0.263 4.409 4.320 0.587 0.000 0.217 188 A C 2.430 180.328 177.584 0.523 0.000 1.181 188 A CA 1.939 54.205 52.037 0.382 0.000 0.623 188 A CB -0.686 18.392 19.000 0.130 0.000 0.818 188 A HN 0.396 nan 8.150 nan 0.000 0.443 189 R N -1.273 119.451 120.500 0.373 0.000 2.081 189 R HA -0.201 4.492 4.340 0.587 0.000 0.235 189 R C 2.188 178.715 176.300 0.378 0.000 1.131 189 R CA 1.858 58.165 56.100 0.344 0.000 0.960 189 R CB -0.587 29.861 30.300 0.248 0.000 0.856 189 R HN 0.826 nan 8.270 nan 0.000 0.436 190 H N -1.244 117.973 119.070 0.244 0.000 2.353 190 H HA -0.173 4.734 4.556 0.584 0.000 0.300 190 H C 1.586 177.019 175.328 0.175 0.000 1.090 190 H CA 1.672 57.845 56.048 0.208 0.000 1.327 190 H CB 0.029 29.885 29.762 0.157 0.000 1.383 190 H HN 0.264 nan 8.280 nan 0.000 0.508 191 Y N 0.978 121.278 120.300 0.001 0.000 2.128 191 Y HA -0.235 4.669 4.550 0.590 0.000 0.284 191 Y C 3.025 178.696 175.900 -0.383 0.000 1.154 191 Y CA 1.805 59.738 58.100 -0.278 0.000 1.149 191 Y CB -0.341 37.976 38.460 -0.238 0.000 0.976 191 Y HN 0.153 nan 8.280 nan 0.000 0.505 192 R N -1.019 119.441 120.500 -0.067 0.000 2.091 192 R HA -0.256 4.436 4.340 0.587 0.000 0.238 192 R C 2.183 178.506 176.300 0.038 0.000 1.136 192 R CA 2.012 58.026 56.100 -0.143 0.000 0.959 192 R CB -0.818 29.480 30.300 -0.004 0.000 0.856 192 R HN 0.506 nan 8.270 nan 0.000 0.437 193 W N 0.655 121.950 121.300 -0.008 0.000 2.379 193 W HA -0.072 4.938 4.660 0.582 0.000 0.307 193 W C 2.089 178.560 176.519 -0.080 0.000 1.200 193 W CA 1.972 59.330 57.345 0.022 0.000 1.297 193 W CB -0.410 29.105 29.460 0.092 0.000 1.140 193 W HN 0.201 nan 8.180 nan 0.000 0.507 194 A N 0.145 122.900 122.820 -0.108 0.000 1.902 194 A HA -0.159 4.513 4.320 0.587 0.000 0.217 194 A C 2.058 179.238 177.584 -0.674 0.000 1.181 194 A CA 1.782 53.561 52.037 -0.430 0.000 0.623 194 A CB -1.053 17.680 19.000 -0.446 0.000 0.818 194 A HN 0.377 nan 8.150 nan 0.000 0.443 195 L N -0.786 119.953 121.223 -0.807 0.000 2.156 195 L HA -0.064 4.628 4.340 0.587 0.000 0.208 195 L C 2.748 179.058 176.870 -0.932 0.000 1.095 195 L CA 0.813 54.982 54.840 -1.119 0.000 0.770 195 L CB -0.591 40.382 42.059 -1.811 0.000 0.914 195 L HN 0.490 nan 8.230 nan 0.000 0.439 196 G N -1.083 107.380 108.800 -0.562 0.000 2.408 196 G HA2 -0.214 4.099 3.960 0.587 0.000 0.217 196 G HA3 -0.214 4.099 3.960 0.587 0.000 0.217 196 G C 1.537 176.248 174.900 -0.316 0.000 1.150 196 G CA 0.160 45.143 45.100 -0.195 0.000 0.776 196 G HN 0.235 nan 8.290 nan 0.000 0.542 197 Q N 0.077 119.557 119.800 -0.533 0.000 2.079 197 Q HA -0.008 4.684 4.340 0.587 0.000 0.200 197 Q C 2.744 178.665 176.000 -0.131 0.000 0.974 197 Q CA 0.583 56.141 55.803 -0.408 0.000 0.840 197 Q CB -0.295 28.083 28.738 -0.600 0.000 0.898 197 Q HN 0.393 nan 8.270 nan 0.000 0.430 198 I N -0.303 120.041 120.570 -0.377 0.000 2.226 198 I HA -0.212 4.311 4.170 0.587 0.000 0.245 198 I C 1.963 177.822 176.117 -0.429 0.000 1.100 198 I CA 1.431 62.453 61.300 -0.464 0.000 1.374 198 I CB -0.933 36.465 38.000 -1.003 0.000 1.057 198 I HN 0.108 nan 8.210 nan 0.000 0.413 199 F N -0.940 118.834 119.950 -0.294 0.000 2.714 199 F HA 0.017 4.899 4.527 0.592 0.000 0.294 199 F C 2.417 178.096 175.800 -0.200 0.000 1.120 199 F CA 0.256 58.101 58.000 -0.258 0.000 1.398 199 F CB -0.025 38.777 39.000 -0.330 0.000 1.120 199 F HN 0.119 nan 8.300 nan 0.000 0.589 200 H N -1.616 117.529 119.070 0.125 0.000 2.481 200 H HA 0.118 5.027 4.556 0.588 0.000 0.291 200 H C 1.618 176.922 175.328 -0.040 0.000 1.009 200 H CA 0.749 56.832 56.048 0.058 0.000 1.282 200 H CB -0.412 29.381 29.762 0.051 0.000 1.457 200 H HN 0.116 nan 8.280 nan 0.000 0.525 201 N N 0.756 119.457 118.700 0.001 0.000 2.182 201 N HA -0.075 5.018 4.740 0.587 0.000 0.186 201 N C 1.539 176.891 175.510 -0.264 0.000 1.036 201 N CA 0.890 53.835 53.050 -0.174 0.000 0.850 201 N CB -0.397 37.901 38.487 -0.316 0.000 1.010 201 N HN 0.022 nan 8.380 nan 0.000 0.432 202 F N 0.538 120.346 119.950 -0.236 0.000 2.456 202 F HA 0.131 5.013 4.527 0.591 0.000 0.298 202 F C 0.864 176.358 175.800 -0.510 0.000 1.104 202 F CA 0.523 58.279 58.000 -0.408 0.000 1.435 202 F CB -0.532 38.187 39.000 -0.469 0.000 1.078 202 F HN 0.094 nan 8.300 nan 0.000 0.546 203 N N -0.167 118.468 118.700 -0.107 0.000 2.725 203 N HA -0.281 4.812 4.740 0.587 0.000 0.251 203 N C -0.820 174.650 175.510 -0.066 0.000 1.031 203 N CA 0.260 53.284 53.050 -0.044 0.000 0.720 203 N CB -1.742 36.720 38.487 -0.041 0.000 0.930 203 N HN 0.350 nan 8.380 nan 0.000 0.543 204 Y N -0.388 119.932 120.300 0.033 0.000 2.300 204 Y HA 0.275 5.178 4.550 0.589 0.000 0.328 204 Y C -0.728 175.259 175.900 0.145 0.000 1.270 204 Y CA -1.327 56.767 58.100 -0.009 0.000 1.352 204 Y CB 0.617 38.961 38.460 -0.193 0.000 1.286 204 Y HN 0.114 nan 8.280 nan 0.000 0.536 205 P HA 0.132 nan 4.420 nan 0.000 0.235 205 P C -0.473 177.026 177.300 0.333 0.000 1.177 205 P CA 0.963 64.224 63.100 0.269 0.000 0.785 205 P CB 0.741 32.561 31.700 0.200 0.000 0.885 206 A N -1.047 121.956 122.820 0.305 0.000 2.564 206 A HA 0.748 5.421 4.320 0.587 0.000 0.291 206 A C -1.843 175.730 177.584 -0.019 0.000 1.102 206 A CA -0.096 52.105 52.037 0.273 0.000 0.660 206 A CB 1.039 20.129 19.000 0.151 0.000 1.283 206 A HN 0.166 nan 8.150 nan 0.000 0.430 207 A N -0.726 122.023 122.820 -0.119 0.000 2.605 207 A HA 0.658 5.330 4.320 0.587 0.000 0.294 207 A C -1.608 175.707 177.584 -0.447 0.000 1.062 207 A CA -0.305 51.493 52.037 -0.398 0.000 0.682 207 A CB 1.079 19.698 19.000 -0.635 0.000 1.278 207 A HN 1.708 nan 8.150 nan 0.000 0.410 208 V N 1.823 121.429 119.914 -0.514 0.000 2.347 208 V HA 0.424 4.897 4.120 0.587 0.000 0.280 208 V C -0.138 175.621 176.094 -0.558 0.000 1.021 208 V CA -0.527 61.396 62.300 -0.629 0.000 0.847 208 V CB 1.341 32.709 31.823 -0.759 0.000 0.990 208 V HN 0.664 nan 8.190 nan 0.000 0.444 209 V N 6.196 125.690 119.914 -0.700 0.000 2.406 209 V HA 0.413 4.886 4.120 0.587 0.000 0.272 209 V C -0.059 175.865 176.094 -0.282 0.000 1.043 209 V CA -0.321 61.605 62.300 -0.625 0.000 0.915 209 V CB 1.562 32.811 31.823 -0.957 0.000 0.988 209 V HN 0.607 nan 8.190 nan 0.000 0.466 210 V N 4.890 124.687 119.914 -0.196 0.000 2.482 210 V HA 0.343 4.816 4.120 0.587 0.000 0.295 210 V C 0.097 176.150 176.094 -0.069 0.000 1.026 210 V CA -0.811 61.449 62.300 -0.067 0.000 0.856 210 V CB 1.602 33.365 31.823 -0.101 0.000 1.001 210 V HN 0.902 nan 8.190 nan 0.000 0.424 211 E N 3.042 123.251 120.200 0.014 0.000 2.390 211 E HA 0.035 4.738 4.350 0.587 0.000 0.261 211 E C 0.491 177.051 176.600 -0.067 0.000 1.076 211 E CA -0.009 56.393 56.400 0.003 0.000 0.905 211 E CB 0.919 30.668 29.700 0.083 0.000 0.984 211 E HN 0.858 nan 8.360 nan 0.000 0.427 212 D N 1.875 122.235 120.400 -0.066 0.000 2.351 212 D HA -0.181 4.811 4.640 0.587 0.000 0.216 212 D C 0.427 176.646 176.300 -0.134 0.000 0.968 212 D CA 0.771 54.730 54.000 -0.068 0.000 0.899 212 D CB -0.047 40.734 40.800 -0.031 0.000 0.907 212 D HN 0.409 nan 8.370 nan 0.000 0.514 213 D N 0.269 120.470 120.400 -0.332 0.000 2.525 213 D HA 0.117 5.109 4.640 0.587 0.000 0.229 213 D C 0.244 175.868 176.300 -1.126 0.000 1.202 213 D CA -0.451 52.977 54.000 -0.953 0.000 0.828 213 D CB -0.392 39.990 40.800 -0.697 0.000 1.008 213 D HN 0.226 nan 8.370 nan 0.000 0.493 214 L N 0.432 121.387 121.223 -0.448 0.000 2.322 214 L HA 0.446 5.138 4.340 0.587 0.000 0.281 214 L C 0.079 177.011 176.870 0.103 0.000 1.014 214 L CA -0.914 53.837 54.840 -0.148 0.000 0.815 214 L CB 2.282 44.312 42.059 -0.049 0.000 1.247 214 L HN -0.002 nan 8.230 nan 0.000 0.421 215 E N 2.800 123.144 120.200 0.240 0.000 2.166 215 E HA 0.476 5.178 4.350 0.587 0.000 0.275 215 E C -0.877 175.790 176.600 0.112 0.000 0.941 215 E CA -0.776 55.769 56.400 0.243 0.000 0.784 215 E CB 1.992 31.875 29.700 0.305 0.000 1.115 215 E HN 0.426 nan 8.360 nan 0.000 0.399 216 V N 1.527 121.445 119.914 0.007 0.000 2.863 216 V HA 0.814 5.287 4.120 0.587 0.000 0.307 216 V C 0.285 176.453 176.094 0.123 0.000 1.061 216 V CA -0.513 61.739 62.300 -0.079 0.000 1.024 216 V CB 1.162 32.601 31.823 -0.640 0.000 1.049 216 V HN 0.790 nan 8.190 nan 0.000 0.471 217 A N 3.940 126.828 122.820 0.113 0.000 2.287 217 A HA 0.674 5.346 4.320 0.587 0.000 0.273 217 A C -0.962 176.517 177.584 -0.176 0.000 1.091 217 A CA -1.314 50.749 52.037 0.043 0.000 0.817 217 A CB 0.128 19.150 19.000 0.038 0.000 1.069 217 A HN 0.819 nan 8.150 nan 0.000 0.492 218 P HA -0.156 nan 4.420 nan 0.000 0.218 218 P C 0.127 177.340 177.300 -0.145 0.000 1.148 218 P CA 1.645 64.159 63.100 -0.977 0.000 0.822 218 P CB -0.116 31.333 31.700 -0.418 0.000 0.784 219 D N -1.663 118.711 120.400 -0.043 0.000 2.395 219 D HA -0.020 4.972 4.640 0.587 0.000 0.226 219 D C 1.445 177.798 176.300 0.087 0.000 1.146 219 D CA -0.788 53.165 54.000 -0.078 0.000 0.830 219 D CB -1.361 39.091 40.800 -0.579 0.000 0.958 219 D HN 0.087 nan 8.370 nan 0.000 0.501 220 F N 0.789 120.722 119.950 -0.029 0.000 2.095 220 F HA -0.144 4.742 4.527 0.598 0.000 0.298 220 F C 1.374 177.155 175.800 -0.032 0.000 1.104 220 F CA 1.539 59.503 58.000 -0.059 0.000 1.232 220 F CB -0.152 38.754 39.000 -0.156 0.000 0.987 220 F HN -0.090 nan 8.300 nan 0.000 0.475 221 F N 0.517 120.580 119.950 0.187 0.000 2.163 221 F HA -0.077 4.796 4.527 0.576 0.000 0.297 221 F C 2.464 178.261 175.800 -0.005 0.000 1.094 221 F CA 1.363 59.277 58.000 -0.144 0.000 1.290 221 F CB -0.970 37.748 39.000 -0.470 0.000 1.017 221 F HN 0.006 nan 8.300 nan 0.000 0.483 222 E N -0.108 120.268 120.200 0.295 0.000 2.085 222 E HA -0.288 4.414 4.350 0.587 0.000 0.194 222 E C 2.095 178.802 176.600 0.177 0.000 0.994 222 E CA 1.426 57.994 56.400 0.281 0.000 0.801 222 E CB -0.632 29.219 29.700 0.252 0.000 0.743 222 E HN 0.471 nan 8.360 nan 0.000 0.453 223 Y N -0.137 120.066 120.300 -0.162 0.000 2.114 223 Y HA -0.187 4.714 4.550 0.585 0.000 0.284 223 Y C 1.694 177.254 175.900 -0.568 0.000 1.143 223 Y CA 1.997 59.714 58.100 -0.638 0.000 1.135 223 Y CB -0.649 37.257 38.460 -0.922 0.000 0.980 223 Y HN 0.118 nan 8.280 nan 0.000 0.499 224 F N 0.367 120.089 119.950 -0.379 0.000 2.259 224 F HA -0.163 4.715 4.527 0.586 0.000 0.298 224 F C 2.733 178.480 175.800 -0.089 0.000 1.088 224 F CA 1.518 59.297 58.000 -0.369 0.000 1.358 224 F CB -0.493 38.304 39.000 -0.337 0.000 1.040 224 F HN 0.129 nan 8.300 nan 0.000 0.505 225 Q N 0.539 120.481 119.800 0.238 0.000 2.124 225 Q HA -0.177 4.515 4.340 0.587 0.000 0.202 225 Q C 2.265 178.364 176.000 0.166 0.000 0.977 225 Q CA 1.527 57.498 55.803 0.281 0.000 0.850 225 Q CB -0.173 28.800 28.738 0.392 0.000 0.901 225 Q HN 0.378 nan 8.270 nan 0.000 0.429 226 A N -0.082 122.783 122.820 0.075 0.000 1.968 226 A HA -0.103 4.570 4.320 0.587 0.000 0.217 226 A C 2.103 179.660 177.584 -0.045 0.000 1.169 226 A CA 1.580 53.644 52.037 0.045 0.000 0.638 226 A CB -0.547 18.508 19.000 0.092 0.000 0.812 226 A HN 0.606 nan 8.150 nan 0.000 0.446 227 T N -4.557 109.890 114.554 -0.177 0.000 3.057 227 T HA -0.047 4.656 4.350 0.587 0.000 0.254 227 T C 1.700 176.370 174.700 -0.051 0.000 1.094 227 T CA 0.918 62.891 62.100 -0.211 0.000 1.088 227 T CB -0.487 68.080 68.868 -0.502 0.000 0.934 227 T HN 0.370 nan 8.240 nan 0.000 0.497 228 Y N 3.887 124.147 120.300 -0.067 0.000 2.151 228 Y HA -0.003 4.901 4.550 0.591 0.000 0.284 228 Y C -1.061 174.833 175.900 -0.010 0.000 1.166 228 Y CA 0.984 59.078 58.100 -0.010 0.000 1.163 228 Y CB -1.319 37.152 38.460 0.018 0.000 0.974 228 Y HN 0.229 nan 8.280 nan 0.000 0.511 229 P HA -0.153 nan 4.420 nan 0.000 0.217 229 P C 1.818 179.004 177.300 -0.189 0.000 1.150 229 P CA 1.817 64.781 63.100 -0.225 0.000 0.832 229 P CB -0.128 31.532 31.700 -0.067 0.000 0.787 230 L N -1.559 119.585 121.223 -0.132 0.000 2.017 230 L HA -0.169 4.523 4.340 0.587 0.000 0.208 230 L C 2.342 179.149 176.870 -0.104 0.000 1.073 230 L CA 1.065 55.839 54.840 -0.110 0.000 0.745 230 L CB -1.126 40.862 42.059 -0.119 0.000 0.894 230 L HN 0.003 nan 8.230 nan 0.000 0.432 231 L N -0.123 121.036 121.223 -0.106 0.000 2.046 231 L HA -0.189 4.503 4.340 0.587 0.000 0.208 231 L C 2.573 179.383 176.870 -0.100 0.000 1.077 231 L CA 1.795 56.601 54.840 -0.056 0.000 0.747 231 L CB -0.626 41.437 42.059 0.007 0.000 0.896 231 L HN 0.066 nan 8.230 nan 0.000 0.432 232 K N -0.375 119.879 120.400 -0.243 0.000 2.057 232 K HA -0.039 4.634 4.320 0.587 0.000 0.207 232 K C 1.984 178.510 176.600 -0.123 0.000 1.049 232 K CA 1.470 57.612 56.287 -0.242 0.000 0.931 232 K CB -0.451 31.792 32.500 -0.428 0.000 0.714 232 K HN 0.481 nan 8.250 nan 0.000 0.440 233 A N 0.551 123.305 122.820 -0.109 0.000 2.021 233 A HA -0.064 4.608 4.320 0.587 0.000 0.216 233 A C 0.615 178.180 177.584 -0.032 0.000 1.163 233 A CA 0.522 52.522 52.037 -0.061 0.000 0.676 233 A CB 0.088 19.054 19.000 -0.057 0.000 0.818 233 A HN 0.147 nan 8.150 nan 0.000 0.453 234 D N -0.311 120.073 120.400 -0.027 0.000 2.454 234 D HA 0.282 5.275 4.640 0.587 0.000 0.225 234 D C -1.910 174.401 176.300 0.018 0.000 1.081 234 D CA -2.161 51.837 54.000 -0.004 0.000 0.864 234 D CB 1.483 42.277 40.800 -0.010 0.000 1.040 234 D HN 0.070 nan 8.370 nan 0.000 0.517 235 P HA -0.089 nan 4.420 nan 0.000 0.234 235 P C 0.865 178.190 177.300 0.042 0.000 1.167 235 P CA 0.448 63.569 63.100 0.036 0.000 0.763 235 P CB 0.192 31.906 31.700 0.024 0.000 0.835 236 S N -1.447 114.276 115.700 0.040 0.000 2.562 236 S HA 0.084 4.906 4.470 0.587 0.000 0.221 236 S C 0.828 175.466 174.600 0.063 0.000 0.975 236 S CA -0.167 58.057 58.200 0.040 0.000 0.918 236 S CB -0.707 62.525 63.200 0.053 0.000 0.772 236 S HN 0.062 nan 8.310 nan 0.000 0.531 237 L N 1.982 123.261 121.223 0.093 0.000 2.322 237 L HA 0.448 5.140 4.340 0.587 0.000 0.279 237 L C 0.631 177.675 176.870 0.291 0.000 1.036 237 L CA -0.897 54.041 54.840 0.164 0.000 0.807 237 L CB 1.427 43.549 42.059 0.106 0.000 1.226 237 L HN 0.536 nan 8.230 nan 0.000 0.433 238 W N 2.908 124.261 121.300 0.088 0.000 2.534 238 W HA 0.431 5.446 4.660 0.591 0.000 0.339 238 W C -0.454 176.179 176.519 0.191 0.000 0.961 238 W CA -1.282 56.129 57.345 0.109 0.000 1.545 238 W CB -0.694 28.809 29.460 0.072 0.000 1.104 238 W HN 0.543 nan 8.180 nan 0.000 0.538 239 c N 0.048 118.855 118.600 0.346 0.000 3.275 239 c HA 0.791 5.713 4.570 0.587 0.000 0.340 239 c C -1.285 172.987 174.090 0.302 0.000 1.366 239 c CA -0.658 55.845 56.329 0.290 0.000 1.227 239 c CB 1.458 44.129 42.510 0.268 0.000 1.512 239 c HN -0.048 nan 8.230 nan 0.000 0.461 240 V N 2.535 122.653 119.914 0.339 0.000 2.531 240 V HA 0.769 5.242 4.120 0.587 0.000 0.301 240 V C 0.042 176.432 176.094 0.495 0.000 1.034 240 V CA 0.062 62.532 62.300 0.284 0.000 0.865 240 V CB 1.576 33.476 31.823 0.128 0.000 0.995 240 V HN 1.134 nan 8.190 nan 0.000 0.424 241 S N 2.987 118.952 115.700 0.441 0.000 2.532 241 S HA 0.737 5.559 4.470 0.587 0.000 0.301 241 S C 0.841 175.733 174.600 0.487 0.000 1.083 241 S CA 0.191 58.701 58.200 0.517 0.000 1.025 241 S CB 2.031 65.452 63.200 0.368 0.000 1.056 241 S HN 0.997 nan 8.310 nan 0.000 0.494 242 A N 3.637 126.775 122.820 0.530 0.000 2.218 242 A HA 0.222 4.895 4.320 0.587 0.000 0.209 242 A C 0.409 178.151 177.584 0.264 0.000 1.168 242 A CA -0.301 51.912 52.037 0.292 0.000 0.804 242 A CB -0.054 19.218 19.000 0.453 0.000 0.834 242 A HN 0.797 nan 8.150 nan 0.000 0.482 243 W N 1.267 122.641 121.300 0.123 0.000 2.390 243 W HA 0.421 5.432 4.660 0.584 0.000 0.312 243 W C -1.093 175.458 176.519 0.053 0.000 1.123 243 W CA -0.861 56.530 57.345 0.076 0.000 1.202 243 W CB 0.871 30.384 29.460 0.088 0.000 1.251 243 W HN 0.185 nan 8.180 nan 0.000 0.511 244 N N 4.368 122.817 118.700 -0.418 0.000 2.501 244 N HA 0.036 5.129 4.740 0.587 0.000 0.245 244 N C 0.608 175.810 175.510 -0.514 0.000 0.974 244 N CA 0.065 52.925 53.050 -0.316 0.000 0.941 244 N CB 0.602 38.934 38.487 -0.258 0.000 1.122 244 N HN 0.384 nan 8.380 nan 0.000 0.507 245 D N 1.748 122.079 120.400 -0.116 0.000 2.265 245 D HA -0.122 4.871 4.640 0.587 0.000 0.208 245 D C -0.265 176.082 176.300 0.079 0.000 0.977 245 D CA 1.032 55.105 54.000 0.122 0.000 0.871 245 D CB 0.363 41.251 40.800 0.147 0.000 0.925 245 D HN 0.507 nan 8.370 nan 0.000 0.485 246 N N 0.006 118.676 118.700 -0.050 0.000 2.610 246 N HA 0.125 5.218 4.740 0.587 0.000 0.309 246 N C 0.617 176.070 175.510 -0.094 0.000 1.536 246 N CA -0.022 53.010 53.050 -0.030 0.000 0.954 246 N CB 1.147 39.602 38.487 -0.055 0.000 1.310 246 N HN -0.021 nan 8.380 nan 0.000 0.502 247 G N 0.368 109.037 108.800 -0.218 0.000 3.591 247 G HA2 0.028 4.341 3.960 0.587 0.000 0.282 247 G HA3 0.028 4.341 3.960 0.587 0.000 0.282 247 G C 0.559 175.339 174.900 -0.201 0.000 1.238 247 G CA -0.233 44.722 45.100 -0.241 0.000 0.993 247 G HN 0.090 nan 8.290 nan 0.000 0.542 248 K N 0.142 120.461 120.400 -0.135 0.000 2.319 248 K HA 0.077 4.749 4.320 0.587 0.000 0.265 248 K C 1.093 177.653 176.600 -0.067 0.000 1.000 248 K CA -0.177 56.054 56.287 -0.093 0.000 0.943 248 K CB 1.441 33.899 32.500 -0.070 0.000 0.950 248 K HN 0.239 nan 8.250 nan 0.000 0.485 249 E N 1.529 121.698 120.200 -0.051 0.000 2.086 249 E HA -0.278 4.424 4.350 0.587 0.000 0.200 249 E C 1.116 177.691 176.600 -0.041 0.000 1.012 249 E CA 1.486 57.861 56.400 -0.042 0.000 0.812 249 E CB 0.247 29.930 29.700 -0.029 0.000 0.743 249 E HN 0.391 nan 8.360 nan 0.000 0.453 250 Q N -0.892 118.876 119.800 -0.053 0.000 2.482 250 Q HA 0.015 4.707 4.340 0.587 0.000 0.209 250 Q C 1.210 177.192 176.000 -0.030 0.000 0.961 250 Q CA 0.656 56.422 55.803 -0.062 0.000 0.945 250 Q CB 0.323 29.001 28.738 -0.101 0.000 1.012 250 Q HN 0.483 nan 8.270 nan 0.000 0.515 251 M N -0.070 119.533 119.600 0.004 0.000 2.313 251 M HA 0.130 4.962 4.480 0.587 0.000 0.273 251 M C 0.194 176.542 176.300 0.081 0.000 1.049 251 M CA -0.099 55.251 55.300 0.083 0.000 1.004 251 M CB 1.114 33.766 32.600 0.086 0.000 1.461 251 M HN -0.148 nan 8.290 nan 0.000 0.514 252 V N -3.413 116.519 119.914 0.030 0.000 2.864 252 V HA 0.572 5.044 4.120 0.587 0.000 0.314 252 V C -1.030 175.078 176.094 0.023 0.000 1.073 252 V CA -0.952 61.367 62.300 0.031 0.000 0.956 252 V CB 2.236 34.059 31.823 -0.000 0.000 1.023 252 V HN -0.022 nan 8.190 nan 0.000 0.435 253 D N 2.286 122.709 120.400 0.038 0.000 2.411 253 D HA 0.327 5.319 4.640 0.587 0.000 0.225 253 D C 0.975 177.283 176.300 0.013 0.000 1.156 253 D CA 0.218 54.232 54.000 0.023 0.000 0.874 253 D CB 1.401 42.221 40.800 0.035 0.000 1.034 253 D HN 0.641 nan 8.370 nan 0.000 0.502 254 S N 1.355 117.054 115.700 -0.002 0.000 2.603 254 S HA -0.110 4.713 4.470 0.587 0.000 0.229 254 S C 1.780 176.374 174.600 -0.009 0.000 0.972 254 S CA 0.573 58.769 58.200 -0.007 0.000 0.935 254 S CB 0.006 63.200 63.200 -0.011 0.000 0.769 254 S HN 0.602 nan 8.310 nan 0.000 0.536 255 S N 0.497 116.193 115.700 -0.008 0.000 2.593 255 S HA 0.202 5.024 4.470 0.587 0.000 0.217 255 S C 0.712 175.303 174.600 -0.016 0.000 0.966 255 S CA 0.030 58.222 58.200 -0.013 0.000 0.914 255 S CB 0.085 63.277 63.200 -0.013 0.000 0.776 255 S HN 0.050 nan 8.310 nan 0.000 0.523 256 K N 2.065 122.461 120.400 -0.007 0.000 3.237 256 K HA 0.311 4.983 4.320 0.587 0.000 0.197 256 K C -2.337 174.263 176.600 -0.001 0.000 1.133 256 K CA -1.743 54.539 56.287 -0.008 0.000 0.944 256 K CB 1.244 33.749 32.500 0.009 0.000 0.952 256 K HN 0.259 nan 8.250 nan 0.000 0.515 257 P HA -0.167 nan 4.420 nan 0.000 0.225 257 P C 0.796 178.078 177.300 -0.031 0.000 1.148 257 P CA 1.076 64.158 63.100 -0.029 0.000 0.779 257 P CB 0.428 32.092 31.700 -0.060 0.000 0.780 258 E N -0.219 119.937 120.200 -0.073 0.000 2.442 258 E HA -0.027 4.676 4.350 0.587 0.000 0.195 258 E C 0.704 177.396 176.600 0.154 0.000 1.030 258 E CA -0.221 56.124 56.400 -0.092 0.000 0.869 258 E CB -0.718 28.867 29.700 -0.192 0.000 0.857 258 E HN 0.179 nan 8.360 nan 0.000 0.505 259 L N 2.222 123.503 121.223 0.096 0.000 2.462 259 L HA 0.225 4.918 4.340 0.587 0.000 0.272 259 L C -0.509 176.435 176.870 0.123 0.000 1.166 259 L CA 0.085 54.967 54.840 0.070 0.000 0.880 259 L CB 0.266 42.315 42.059 -0.017 0.000 1.142 259 L HN 0.041 nan 8.230 nan 0.000 0.473 260 L N 5.348 126.658 121.223 0.145 0.000 2.303 260 L HA 0.596 5.289 4.340 0.587 0.000 0.266 260 L C -1.137 175.693 176.870 -0.066 0.000 1.011 260 L CA -0.895 54.024 54.840 0.132 0.000 0.818 260 L CB 1.765 43.915 42.059 0.151 0.000 1.326 260 L HN 0.481 nan 8.230 nan 0.000 0.435 261 Y N -0.757 119.554 120.300 0.019 0.000 2.644 261 Y HA 0.554 5.456 4.550 0.586 0.000 0.338 261 Y C -0.452 175.219 175.900 -0.382 0.000 1.119 261 Y CA -0.987 57.037 58.100 -0.127 0.000 1.060 261 Y CB 1.783 40.194 38.460 -0.080 0.000 1.294 261 Y HN 0.330 nan 8.280 nan 0.000 0.472 262 R N 0.060 120.200 120.500 -0.600 0.000 2.604 262 R HA 0.729 5.421 4.340 0.587 0.000 0.287 262 R C -0.938 175.164 176.300 -0.329 0.000 0.970 262 R CA -0.729 54.958 56.100 -0.688 0.000 0.946 262 R CB 1.974 31.440 30.300 -1.390 0.000 1.127 262 R HN 0.670 nan 8.270 nan 0.000 0.473 263 T N -0.440 114.122 114.554 0.013 0.000 2.916 263 T HA 0.165 4.867 4.350 0.587 0.000 0.305 263 T C -0.404 174.530 174.700 0.391 0.000 1.119 263 T CA -0.734 61.532 62.100 0.276 0.000 1.008 263 T CB 1.377 70.392 68.868 0.245 0.000 1.129 263 T HN 0.471 nan 8.240 nan 0.000 0.480 264 D N 1.782 122.440 120.400 0.429 0.000 2.348 264 D HA 0.109 5.101 4.640 0.587 0.000 0.211 264 D C 0.069 176.509 176.300 0.233 0.000 0.998 264 D CA 0.413 54.593 54.000 0.300 0.000 0.873 264 D CB 0.194 41.147 40.800 0.256 0.000 0.925 264 D HN 0.450 nan 8.370 nan 0.000 0.524 265 F N 1.860 121.895 119.950 0.140 0.000 2.375 265 F HA 0.183 5.061 4.527 0.586 0.000 0.362 265 F C -0.136 175.789 175.800 0.208 0.000 1.129 265 F CA -1.221 56.850 58.000 0.118 0.000 1.154 265 F CB 0.300 39.342 39.000 0.071 0.000 1.205 265 F HN -0.287 nan 8.300 nan 0.000 0.513 266 F N 10.073 129.992 119.950 -0.053 0.000 2.546 266 F HA 0.223 5.102 4.527 0.587 0.000 0.388 266 F C -1.929 173.888 175.800 0.028 0.000 1.051 266 F CA -2.367 55.639 58.000 0.011 0.000 1.130 266 F CB 0.468 39.420 39.000 -0.081 0.000 1.044 266 F HN 0.382 nan 8.300 nan 0.000 0.553 267 P HA 0.190 nan 4.420 nan 0.000 0.230 267 P C 0.926 177.830 177.300 -0.660 0.000 1.168 267 P CA 1.141 64.112 63.100 -0.214 0.000 0.793 267 P CB 0.057 31.878 31.700 0.203 0.000 0.851 268 G N 0.840 108.825 108.800 -1.359 0.000 2.566 268 G HA2 -0.322 3.990 3.960 0.587 0.000 0.280 268 G HA3 -0.322 3.990 3.960 0.587 0.000 0.280 268 G C -0.315 174.500 174.900 -0.142 0.000 1.225 268 G CA -0.074 44.430 45.100 -0.994 0.000 0.966 268 G HN 0.328 nan 8.290 nan 0.000 0.560 269 L N -0.340 120.901 121.223 0.029 0.000 3.895 269 L HA 0.036 4.728 4.340 0.587 0.000 0.511 269 L C 1.245 178.311 176.870 0.327 0.000 1.222 269 L CA 1.099 55.965 54.840 0.044 0.000 0.739 269 L CB -1.810 39.942 42.059 -0.511 0.000 1.425 269 L HN 2.827 nan 8.230 nan 0.000 0.817 270 G N 0.341 109.434 108.800 0.488 0.000 2.830 270 G HA2 -0.070 4.243 3.960 0.587 0.000 0.298 270 G HA3 -0.070 4.243 3.960 0.587 0.000 0.298 270 G C -0.714 174.555 174.900 0.615 0.000 1.031 270 G CA -0.241 45.162 45.100 0.506 0.000 1.179 270 G HN 0.958 nan 8.290 nan 0.000 0.527 271 W N 2.168 123.568 121.300 0.167 0.000 3.127 271 W HA 0.744 5.758 4.660 0.590 0.000 0.330 271 W C -1.441 175.064 176.519 -0.023 0.000 1.187 271 W CA -2.508 54.947 57.345 0.184 0.000 1.198 271 W CB 1.253 30.891 29.460 0.296 0.000 1.408 271 W HN 0.713 nan 8.180 nan 0.000 0.529 272 L N 5.426 126.726 121.223 0.129 0.000 2.289 272 L HA 0.731 5.423 4.340 0.587 0.000 0.285 272 L C -0.552 176.399 176.870 0.135 0.000 1.049 272 L CA -0.697 54.099 54.840 -0.072 0.000 0.804 272 L CB 1.165 43.238 42.059 0.023 0.000 1.195 272 L HN 0.504 nan 8.230 nan 0.000 0.428 273 L N 3.190 124.426 121.223 0.022 0.000 2.393 273 L HA 0.677 5.370 4.340 0.587 0.000 0.260 273 L C -1.501 175.454 176.870 0.142 0.000 1.002 273 L CA -0.940 53.980 54.840 0.133 0.000 0.818 273 L CB 1.855 44.004 42.059 0.150 0.000 1.369 273 L HN 0.537 nan 8.230 nan 0.000 0.412 274 L N 1.870 123.165 121.223 0.120 0.000 2.399 274 L HA 0.515 5.207 4.340 0.587 0.000 0.265 274 L C 1.615 178.370 176.870 -0.192 0.000 1.089 274 L CA -0.212 54.676 54.840 0.082 0.000 0.802 274 L CB 1.632 43.745 42.059 0.090 0.000 1.180 274 L HN 1.000 nan 8.230 nan 0.000 0.454 275 A N 1.024 123.662 122.820 -0.304 0.000 1.978 275 A HA -0.177 4.495 4.320 0.587 0.000 0.220 275 A C 1.926 179.292 177.584 -0.362 0.000 1.170 275 A CA 1.516 53.081 52.037 -0.786 0.000 0.636 275 A CB -0.409 18.440 19.000 -0.252 0.000 0.810 275 A HN 0.897 nan 8.150 nan 0.000 0.448 276 E N -0.731 119.390 120.200 -0.132 0.000 2.153 276 E HA -0.157 4.545 4.350 0.587 0.000 0.194 276 E C 1.814 178.410 176.600 -0.008 0.000 0.988 276 E CA 1.105 57.481 56.400 -0.040 0.000 0.811 276 E CB -0.270 29.436 29.700 0.011 0.000 0.746 276 E HN 0.551 nan 8.360 nan 0.000 0.466 277 L N -0.312 120.918 121.223 0.011 0.000 2.109 277 L HA -0.030 4.663 4.340 0.587 0.000 0.207 277 L C 1.879 178.829 176.870 0.134 0.000 1.086 277 L CA 1.545 56.453 54.840 0.114 0.000 0.760 277 L CB -0.486 41.675 42.059 0.170 0.000 0.910 277 L HN 0.349 nan 8.230 nan 0.000 0.437 278 W N 0.210 121.374 121.300 -0.228 0.000 2.374 278 W HA -0.237 4.779 4.660 0.593 0.000 0.288 278 W C 2.086 178.555 176.519 -0.083 0.000 1.218 278 W CA 1.249 58.469 57.345 -0.207 0.000 1.245 278 W CB 0.044 29.187 29.460 -0.528 0.000 1.126 278 W HN 0.363 nan 8.180 nan 0.000 0.545 279 A N 0.352 123.109 122.820 -0.105 0.000 1.933 279 A HA -0.283 4.390 4.320 0.587 0.000 0.218 279 A C 1.880 179.402 177.584 -0.104 0.000 1.175 279 A CA 1.996 53.965 52.037 -0.112 0.000 0.628 279 A CB -0.919 18.061 19.000 -0.032 0.000 0.814 279 A HN 0.525 nan 8.150 nan 0.000 0.444 280 E N -0.352 119.827 120.200 -0.034 0.000 2.112 280 E HA -0.047 4.656 4.350 0.587 0.000 0.190 280 E C 1.848 178.480 176.600 0.052 0.000 0.979 280 E CA 0.690 57.105 56.400 0.024 0.000 0.814 280 E CB -0.109 29.642 29.700 0.083 0.000 0.762 280 E HN 0.633 nan 8.360 nan 0.000 0.460 281 L N 0.486 121.744 121.223 0.059 0.000 2.209 281 L HA -0.002 4.691 4.340 0.587 0.000 0.207 281 L C 2.611 179.494 176.870 0.021 0.000 1.094 281 L CA 0.780 55.763 54.840 0.239 0.000 0.790 281 L CB -0.372 42.000 42.059 0.523 0.000 0.932 281 L HN 0.204 nan 8.230 nan 0.000 0.447 282 E N 1.170 120.993 120.200 -0.627 0.000 2.085 282 E HA -0.217 4.486 4.350 0.587 0.000 0.194 282 E C -0.601 175.889 176.600 -0.182 0.000 0.994 282 E CA 1.433 57.391 56.400 -0.737 0.000 0.801 282 E CB -0.562 28.451 29.700 -1.146 0.000 0.743 282 E HN 0.301 nan 8.360 nan 0.000 0.453 283 P HA -0.170 nan 4.420 nan 0.000 0.221 283 P C 0.213 177.559 177.300 0.076 0.000 1.145 283 P CA 1.686 64.786 63.100 0.000 0.000 0.795 283 P CB -0.053 31.649 31.700 0.003 0.000 0.775 284 K N -3.252 117.240 120.400 0.153 0.000 2.506 284 K HA 0.063 4.735 4.320 0.587 0.000 0.204 284 K C 0.057 176.737 176.600 0.133 0.000 1.045 284 K CA -0.522 55.894 56.287 0.216 0.000 1.074 284 K CB -0.247 32.458 32.500 0.342 0.000 0.842 284 K HN 0.013 nan 8.250 nan 0.000 0.514 285 W N 5.408 126.602 121.300 -0.178 0.000 2.343 285 W HA 0.028 5.040 4.660 0.587 0.000 0.337 285 W C -2.011 174.190 176.519 -0.530 0.000 1.320 285 W CA -0.820 56.253 57.345 -0.453 0.000 1.290 285 W CB 0.573 29.926 29.460 -0.180 0.000 1.206 285 W HN 0.126 nan 8.180 nan 0.000 0.565 286 P HA 0.085 nan 4.420 nan 0.000 0.274 286 P C 0.043 177.013 177.300 -0.551 0.000 1.246 286 P CA 0.110 62.637 63.100 -0.955 0.000 0.795 286 P CB 1.127 32.017 31.700 -1.349 0.000 1.006 287 K N -0.131 120.049 120.400 -0.366 0.000 2.217 287 K HA 0.207 4.880 4.320 0.587 0.000 0.202 287 K C 0.832 177.064 176.600 -0.613 0.000 1.051 287 K CA 0.913 57.013 56.287 -0.312 0.000 0.952 287 K CB 0.056 32.429 32.500 -0.212 0.000 0.736 287 K HN 0.615 nan 8.250 nan 0.000 0.453 288 A N -0.530 121.899 122.820 -0.652 0.000 2.601 288 A HA 0.515 5.188 4.320 0.587 0.000 0.291 288 A C -1.061 176.219 177.584 -0.506 0.000 1.075 288 A CA -0.906 50.660 52.037 -0.786 0.000 0.671 288 A CB 0.300 18.437 19.000 -1.439 0.000 1.277 288 A HN 0.237 nan 8.150 nan 0.000 0.417 289 F N 0.391 120.230 119.950 -0.185 0.000 2.983 289 F HA -0.239 4.640 4.527 0.588 0.000 0.288 289 F C 1.472 177.116 175.800 -0.260 0.000 0.980 289 F CA 1.284 59.159 58.000 -0.209 0.000 0.965 289 F CB -1.392 37.444 39.000 -0.274 0.000 0.967 289 F HN 0.900 nan 8.300 nan 0.000 0.800 290 W N 1.754 122.926 121.300 -0.214 0.000 2.338 290 W HA -0.208 4.805 4.660 0.587 0.000 0.304 290 W C 1.685 178.172 176.519 -0.053 0.000 1.212 290 W CA 1.866 58.999 57.345 -0.354 0.000 1.264 290 W CB -0.878 28.267 29.460 -0.525 0.000 1.142 290 W HN 0.464 nan 8.180 nan 0.000 0.512 291 D N 0.437 120.068 120.400 -1.281 0.000 2.149 291 D HA -0.208 4.785 4.640 0.587 0.000 0.201 291 D C 1.274 177.368 176.300 -0.343 0.000 0.972 291 D CA 1.386 54.783 54.000 -1.005 0.000 0.835 291 D CB -1.089 38.855 40.800 -1.428 0.000 0.966 291 D HN 0.032 nan 8.370 nan 0.000 0.476 292 D N -0.183 120.061 120.400 -0.259 0.000 2.224 292 D HA -0.069 4.923 4.640 0.587 0.000 0.205 292 D C 1.587 177.853 176.300 -0.056 0.000 0.965 292 D CA 0.368 54.276 54.000 -0.154 0.000 0.852 292 D CB -0.500 40.214 40.800 -0.143 0.000 0.947 292 D HN 0.390 nan 8.370 nan 0.000 0.494 293 W N 0.853 122.035 121.300 -0.197 0.000 2.388 293 W HA -0.060 4.952 4.660 0.587 0.000 0.294 293 W C 2.040 178.497 176.519 -0.103 0.000 1.212 293 W CA 1.028 58.283 57.345 -0.149 0.000 1.271 293 W CB -0.223 29.128 29.460 -0.183 0.000 1.126 293 W HN -0.159 nan 8.180 nan 0.000 0.535 294 M N 0.278 119.877 119.600 -0.001 0.000 2.296 294 M HA -0.120 4.713 4.480 0.587 0.000 0.265 294 M C 1.883 178.137 176.300 -0.076 0.000 1.064 294 M CA 1.490 56.710 55.300 -0.133 0.000 1.109 294 M CB -0.344 32.115 32.600 -0.234 0.000 1.396 294 M HN -0.072 nan 8.290 nan 0.000 0.430 295 R N -0.304 120.123 120.500 -0.122 0.000 2.307 295 R HA 0.057 4.750 4.340 0.587 0.000 0.199 295 R C 0.306 176.481 176.300 -0.209 0.000 1.000 295 R CA 0.222 56.222 56.100 -0.167 0.000 1.023 295 R CB -0.089 30.038 30.300 -0.289 0.000 0.908 295 R HN 0.349 nan 8.270 nan 0.000 0.473 296 R N 1.316 121.672 120.500 -0.238 0.000 2.594 296 R HA 0.046 4.738 4.340 0.587 0.000 0.272 296 R C -1.487 174.658 176.300 -0.259 0.000 1.074 296 R CA -1.444 54.511 56.100 -0.241 0.000 1.105 296 R CB 0.348 30.486 30.300 -0.270 0.000 1.008 296 R HN -0.049 nan 8.270 nan 0.000 0.472 297 P HA -0.156 nan 4.420 nan 0.000 0.218 297 P C 0.112 177.279 177.300 -0.223 0.000 1.148 297 P CA 1.309 64.289 63.100 -0.201 0.000 0.822 297 P CB 0.341 31.960 31.700 -0.135 0.000 0.784 298 E N -0.401 119.668 120.200 -0.219 0.000 2.265 298 E HA -0.169 4.533 4.350 0.587 0.000 0.196 298 E C 2.100 178.539 176.600 -0.269 0.000 0.996 298 E CA 1.212 57.488 56.400 -0.206 0.000 0.832 298 E CB -0.459 29.137 29.700 -0.174 0.000 0.756 298 E HN 0.294 nan 8.360 nan 0.000 0.491 299 Q N -0.769 118.803 119.800 -0.380 0.000 2.287 299 Q HA 0.195 4.887 4.340 0.587 0.000 0.201 299 Q C 2.020 177.789 176.000 -0.385 0.000 0.946 299 Q CA 0.797 56.365 55.803 -0.391 0.000 0.868 299 Q CB -0.045 28.314 28.738 -0.632 0.000 0.967 299 Q HN 0.080 nan 8.270 nan 0.000 0.516 300 R N 1.222 121.393 120.500 -0.547 0.000 2.081 300 R HA -0.084 4.608 4.340 0.587 0.000 0.235 300 R C -0.083 175.740 176.300 -0.795 0.000 1.131 300 R CA 1.161 56.624 56.100 -1.062 0.000 0.960 300 R CB 0.076 29.966 30.300 -0.682 0.000 0.856 300 R HN 0.052 nan 8.270 nan 0.000 0.436 301 K N -1.359 118.780 120.400 -0.436 0.000 3.077 301 K HA -0.190 4.482 4.320 0.587 0.000 0.264 301 K C 0.394 176.839 176.600 -0.259 0.000 1.008 301 K CA 0.329 56.444 56.287 -0.287 0.000 0.740 301 K CB -1.878 30.481 32.500 -0.234 0.000 1.273 301 K HN 0.710 nan 8.250 nan 0.000 0.477 302 G N -0.131 108.523 108.800 -0.242 0.000 2.168 302 G HA2 -0.387 3.926 3.960 0.587 0.000 0.263 302 G HA3 -0.387 3.926 3.960 0.587 0.000 0.263 302 G C 0.127 174.935 174.900 -0.153 0.000 0.977 302 G CA 0.845 45.864 45.100 -0.134 0.000 0.659 302 G HN 0.447 nan 8.290 nan 0.000 0.533 303 R N 0.214 120.500 120.500 -0.357 0.000 2.531 303 R HA 0.683 5.375 4.340 0.587 0.000 0.273 303 R C 0.601 176.774 176.300 -0.211 0.000 1.070 303 R CA 0.278 56.184 56.100 -0.322 0.000 1.112 303 R CB 0.963 30.961 30.300 -0.504 0.000 1.049 303 R HN 0.471 nan 8.270 nan 0.000 0.508 304 A N 1.109 123.965 122.820 0.059 0.000 2.309 304 A HA 0.661 5.334 4.320 0.587 0.000 0.317 304 A C -0.844 176.960 177.584 0.366 0.000 1.134 304 A CA -0.616 51.560 52.037 0.232 0.000 0.866 304 A CB 1.215 20.365 19.000 0.250 0.000 1.329 304 A HN 0.736 nan 8.150 nan 0.000 0.477 305 c N -0.760 118.047 118.600 0.344 0.000 2.779 305 c HA 0.686 5.609 4.570 0.587 0.000 0.314 305 c C 0.052 174.235 174.090 0.154 0.000 1.231 305 c CA -0.533 55.990 56.329 0.324 0.000 1.652 305 c CB 1.431 44.179 42.510 0.398 0.000 2.198 305 c HN 0.640 nan 8.230 nan 0.000 0.483 306 V N 2.823 122.806 119.914 0.114 0.000 2.567 306 V HA 0.682 5.154 4.120 0.587 0.000 0.289 306 V C -0.040 176.143 176.094 0.149 0.000 1.049 306 V CA -0.122 62.199 62.300 0.034 0.000 0.969 306 V CB 1.418 33.212 31.823 -0.048 0.000 0.995 306 V HN 1.032 nan 8.190 nan 0.000 0.471 307 R N 5.647 126.239 120.500 0.152 0.000 2.740 307 R HA 0.762 5.454 4.340 0.587 0.000 0.273 307 R C -3.175 173.229 176.300 0.172 0.000 0.998 307 R CA -1.812 54.398 56.100 0.184 0.000 0.900 307 R CB 1.711 32.113 30.300 0.170 0.000 1.223 307 R HN 0.412 nan 8.270 nan 0.000 0.466 308 P HA 0.209 nan 4.420 nan 0.000 0.283 308 P C -0.536 176.847 177.300 0.137 0.000 1.271 308 P CA -0.476 62.655 63.100 0.051 0.000 0.841 308 P CB 1.909 33.476 31.700 -0.222 0.000 1.122 309 E N 1.166 121.501 120.200 0.225 0.000 2.106 309 E HA -0.032 4.670 4.350 0.587 0.000 0.192 309 E C 0.218 176.849 176.600 0.052 0.000 0.984 309 E CA 1.373 57.915 56.400 0.236 0.000 0.806 309 E CB -0.299 29.561 29.700 0.267 0.000 0.750 309 E HN 0.427 nan 8.360 nan 0.000 0.458 310 I N 0.386 120.956 120.570 -0.000 0.000 2.509 310 I HA 0.206 4.728 4.170 0.587 0.000 0.293 310 I C -0.201 175.845 176.117 -0.118 0.000 1.020 310 I CA -1.048 60.214 61.300 -0.063 0.000 1.088 310 I CB 1.945 39.920 38.000 -0.040 0.000 1.267 310 I HN -0.114 nan 8.210 nan 0.000 0.430 311 S N 3.248 118.849 115.700 -0.165 0.000 2.564 311 S HA 0.229 5.051 4.470 0.587 0.000 0.278 311 S C 0.771 175.318 174.600 -0.088 0.000 1.333 311 S CA -0.206 57.887 58.200 -0.178 0.000 1.048 311 S CB 0.517 63.516 63.200 -0.335 0.000 0.900 311 S HN 0.525 nan 8.310 nan 0.000 0.505 312 R N 1.577 122.052 120.500 -0.042 0.000 2.359 312 R HA 0.240 4.932 4.340 0.587 0.000 0.231 312 R C 0.121 176.564 176.300 0.237 0.000 0.913 312 R CA 0.229 56.354 56.100 0.042 0.000 1.075 312 R CB 0.288 30.530 30.300 -0.096 0.000 1.087 312 R HN 0.796 nan 8.270 nan 0.000 0.515 313 T N -3.254 111.456 114.554 0.261 0.000 2.883 313 T HA 0.633 5.335 4.350 0.587 0.000 0.301 313 T C -0.663 174.247 174.700 0.350 0.000 1.158 313 T CA -0.843 61.447 62.100 0.316 0.000 1.007 313 T CB 2.235 71.350 68.868 0.412 0.000 1.186 313 T HN -0.071 nan 8.240 nan 0.000 0.499 314 M N 2.220 122.018 119.600 0.330 0.000 2.371 314 M HA 0.454 5.286 4.480 0.587 0.000 0.287 314 M C -1.497 174.971 176.300 0.280 0.000 1.149 314 M CA -0.183 55.329 55.300 0.354 0.000 0.929 314 M CB 2.079 34.801 32.600 0.204 0.000 1.683 314 M HN 0.962 nan 8.290 nan 0.000 0.470 315 T N 3.932 118.652 114.554 0.277 0.000 2.837 315 T HA 0.630 5.333 4.350 0.587 0.000 0.285 315 T C 0.094 174.967 174.700 0.289 0.000 0.984 315 T CA -0.362 61.802 62.100 0.106 0.000 1.049 315 T CB 0.161 69.059 68.868 0.050 0.000 0.947 315 T HN 0.529 nan 8.240 nan 0.000 0.472 316 F N 1.480 121.568 119.950 0.229 0.000 2.683 316 F HA 0.523 5.399 4.527 0.582 0.000 0.306 316 F C 1.084 176.858 175.800 -0.043 0.000 1.102 316 F CA -1.139 56.978 58.000 0.195 0.000 1.244 316 F CB -0.258 38.797 39.000 0.093 0.000 1.029 316 F HN 0.574 nan 8.300 nan 0.000 0.545 317 G N 2.030 110.662 108.800 -0.279 0.000 3.101 317 G HA2 0.114 4.426 3.960 0.587 0.000 0.272 317 G HA3 0.114 4.426 3.960 0.587 0.000 0.272 317 G C 1.092 175.560 174.900 -0.719 0.000 0.801 317 G CA -0.412 44.463 45.100 -0.375 0.000 1.978 317 G HN 0.436 nan 8.290 nan 0.000 0.591 318 R N 0.627 120.493 120.500 -1.058 0.000 2.081 318 R HA -0.066 4.627 4.340 0.587 0.000 0.235 318 R C 1.101 177.076 176.300 -0.543 0.000 1.131 318 R CA 1.065 56.377 56.100 -1.314 0.000 0.960 318 R CB 0.050 29.848 30.300 -0.838 0.000 0.856 318 R HN 0.265 nan 8.270 nan 0.000 0.436 319 K N 0.251 120.449 120.400 -0.336 0.000 2.211 319 K HA 0.389 5.061 4.320 0.587 0.000 0.275 319 K C -0.702 175.803 176.600 -0.158 0.000 1.024 319 K CA 0.136 56.306 56.287 -0.196 0.000 0.887 319 K CB 1.618 34.037 32.500 -0.135 0.000 1.084 319 K HN 0.301 nan 8.250 nan 0.000 0.463 320 G N 1.063 109.793 108.800 -0.116 0.000 2.578 320 G HA2 0.126 4.438 3.960 0.587 0.000 0.302 320 G HA3 0.126 4.438 3.960 0.587 0.000 0.302 320 G C -0.105 174.758 174.900 -0.062 0.000 1.243 320 G CA -0.294 44.754 45.100 -0.086 0.000 0.843 320 G HN 0.265 nan 8.290 nan 0.000 0.486 321 V N 0.968 120.838 119.914 -0.074 0.000 2.295 321 V HA -0.004 4.469 4.120 0.587 0.000 0.246 321 V C 1.942 177.997 176.094 -0.064 0.000 1.049 321 V CA 2.266 64.495 62.300 -0.119 0.000 1.024 321 V CB -0.590 31.077 31.823 -0.259 0.000 0.648 321 V HN 0.886 nan 8.190 nan 0.000 0.447 322 S N -0.563 115.138 115.700 0.001 0.000 2.610 322 S HA 0.229 5.051 4.470 0.587 0.000 0.273 322 S C 0.028 174.744 174.600 0.194 0.000 1.274 322 S CA -0.563 57.751 58.200 0.191 0.000 1.023 322 S CB 0.755 64.118 63.200 0.271 0.000 0.962 322 S HN 0.517 nan 8.310 nan 0.000 0.523 323 H N 0.837 120.012 119.070 0.176 0.000 2.972 323 H HA 0.060 4.968 4.556 0.588 0.000 0.343 323 H C 1.470 176.896 175.328 0.163 0.000 1.054 323 H CA 1.213 57.346 56.048 0.142 0.000 1.412 323 H CB 0.580 30.429 29.762 0.146 0.000 1.385 323 H HN 0.938 nan 8.280 nan 0.000 0.600 324 G N 3.101 111.779 108.800 -0.202 0.000 2.956 324 G HA2 -0.152 4.161 3.960 0.587 0.000 0.207 324 G HA3 -0.152 4.161 3.960 0.587 0.000 0.207 324 G C 1.299 176.367 174.900 0.279 0.000 1.162 324 G CA 0.214 45.337 45.100 0.040 0.000 0.796 324 G HN 0.730 nan 8.290 nan 0.000 0.527 325 Q N -0.717 119.392 119.800 0.515 0.000 2.119 325 Q HA -0.095 4.597 4.340 0.587 0.000 0.201 325 Q C 1.951 178.202 176.000 0.419 0.000 0.972 325 Q CA 0.874 56.942 55.803 0.442 0.000 0.847 325 Q CB -0.215 28.766 28.738 0.406 0.000 0.903 325 Q HN 0.431 nan 8.270 nan 0.000 0.433 326 F N 0.005 120.118 119.950 0.272 0.000 2.186 326 F HA -0.155 4.725 4.527 0.587 0.000 0.299 326 F C 1.651 177.605 175.800 0.257 0.000 1.090 326 F CA 1.005 59.150 58.000 0.242 0.000 1.307 326 F CB -0.532 38.600 39.000 0.221 0.000 1.019 326 F HN 0.183 nan 8.300 nan 0.000 0.489 327 F N 1.114 121.119 119.950 0.092 0.000 2.102 327 F HA -0.186 4.692 4.527 0.586 0.000 0.298 327 F C 2.191 177.943 175.800 -0.080 0.000 1.105 327 F CA 2.056 60.018 58.000 -0.063 0.000 1.239 327 F CB -0.597 38.392 39.000 -0.018 0.000 0.991 327 F HN -0.139 nan 8.300 nan 0.000 0.474 328 D N -0.183 120.354 120.400 0.229 0.000 2.178 328 D HA -0.159 4.833 4.640 0.587 0.000 0.201 328 D C 2.019 178.377 176.300 0.096 0.000 0.980 328 D CA 1.298 55.374 54.000 0.127 0.000 0.842 328 D CB -0.246 40.685 40.800 0.218 0.000 0.948 328 D HN 0.516 nan 8.370 nan 0.000 0.472 329 Q N -1.856 118.047 119.800 0.171 0.000 2.396 329 Q HA 0.031 4.724 4.340 0.587 0.000 0.209 329 Q C 1.048 177.255 176.000 0.345 0.000 0.906 329 Q CA 0.472 56.445 55.803 0.284 0.000 0.927 329 Q CB 0.869 29.759 28.738 0.254 0.000 1.069 329 Q HN 0.335 nan 8.270 nan 0.000 0.523 330 H N -0.797 118.265 119.070 -0.013 0.000 1.785 330 H HA 0.188 5.097 4.556 0.588 0.000 0.156 330 H C 1.545 176.741 175.328 -0.219 0.000 1.015 330 H CA 0.058 56.066 56.048 -0.067 0.000 1.056 330 H CB -0.172 29.447 29.762 -0.237 0.000 0.903 330 H HN -0.036 nan 8.280 nan 0.000 0.313 331 L N 1.818 122.687 121.223 -0.591 0.000 2.043 331 L HA -0.201 4.491 4.340 0.587 0.000 0.212 331 L C 2.340 178.848 176.870 -0.603 0.000 1.075 331 L CA 2.179 56.723 54.840 -0.493 0.000 0.752 331 L CB -0.566 41.277 42.059 -0.361 0.000 0.891 331 L HN 0.425 nan 8.230 nan 0.000 0.432 332 K N -0.026 119.714 120.400 -1.101 0.000 2.360 332 K HA -0.159 4.514 4.320 0.587 0.000 0.201 332 K C 1.512 177.637 176.600 -0.790 0.000 1.046 332 K CA 1.561 57.157 56.287 -1.152 0.000 0.945 332 K CB -0.366 31.286 32.500 -1.414 0.000 0.750 332 K HN 0.252 nan 8.250 nan 0.000 0.464 333 F N 1.407 121.148 119.950 -0.350 0.000 2.765 333 F HA 0.238 5.118 4.527 0.589 0.000 0.302 333 F C 0.503 176.141 175.800 -0.270 0.000 1.111 333 F CA -0.835 57.013 58.000 -0.255 0.000 1.359 333 F CB 0.300 39.169 39.000 -0.218 0.000 1.097 333 F HN -0.124 nan 8.300 nan 0.000 0.577 334 I N 2.313 122.749 120.570 -0.224 0.000 2.517 334 I HA -0.042 4.481 4.170 0.587 0.000 0.285 334 I C 0.581 176.570 176.117 -0.214 0.000 1.106 334 I CA -0.036 61.062 61.300 -0.336 0.000 1.402 334 I CB 0.224 37.831 38.000 -0.656 0.000 1.399 334 I HN 0.108 nan 8.210 nan 0.000 0.535 335 K N 6.463 126.755 120.400 -0.180 0.000 2.339 335 K HA 0.197 4.869 4.320 0.587 0.000 0.286 335 K C -0.717 175.825 176.600 -0.096 0.000 1.050 335 K CA -0.646 55.580 56.287 -0.102 0.000 0.956 335 K CB 0.771 33.225 32.500 -0.076 0.000 0.990 335 K HN 0.372 nan 8.250 nan 0.000 0.475 336 L N 4.604 125.806 121.223 -0.035 0.000 2.305 336 L HA 0.212 4.904 4.340 0.587 0.000 0.281 336 L C -0.323 176.545 176.870 -0.004 0.000 1.085 336 L CA -0.008 54.831 54.840 -0.002 0.000 0.813 336 L CB 0.664 42.754 42.059 0.052 0.000 1.157 336 L HN 0.735 nan 8.230 nan 0.000 0.436 337 N N 2.991 121.682 118.700 -0.015 0.000 2.492 337 N HA 0.056 5.149 4.740 0.587 0.000 0.262 337 N C 0.145 175.658 175.510 0.005 0.000 1.202 337 N CA 0.455 53.495 53.050 -0.017 0.000 0.926 337 N CB 0.686 39.151 38.487 -0.037 0.000 1.078 337 N HN 0.575 nan 8.380 nan 0.000 0.454 338 Q N 1.061 120.869 119.800 0.013 0.000 2.164 338 Q HA 0.052 4.744 4.340 0.587 0.000 0.226 338 Q C -0.675 175.352 176.000 0.045 0.000 0.813 338 Q CA 0.039 55.864 55.803 0.037 0.000 0.978 338 Q CB 0.364 29.132 28.738 0.050 0.000 1.149 338 Q HN 0.748 nan 8.270 nan 0.000 0.489 339 Q N 0.623 120.437 119.800 0.023 0.000 2.398 339 Q HA 0.237 4.929 4.340 0.587 0.000 0.251 339 Q C -1.056 174.962 176.000 0.029 0.000 0.999 339 Q CA -0.445 55.379 55.803 0.035 0.000 0.874 339 Q CB 0.440 29.180 28.738 0.004 0.000 1.215 339 Q HN 0.003 nan 8.270 nan 0.000 0.470 340 F N 4.487 124.412 119.950 -0.041 0.000 2.578 340 F HA 0.174 5.051 4.527 0.584 0.000 0.381 340 F C -0.927 174.819 175.800 -0.091 0.000 1.069 340 F CA 0.140 58.112 58.000 -0.048 0.000 1.231 340 F CB 0.543 39.527 39.000 -0.027 0.000 1.086 340 F HN 0.293 nan 8.300 nan 0.000 0.564 341 V N 8.884 128.367 119.914 -0.719 0.000 2.417 341 V HA 0.300 4.772 4.120 0.587 0.000 0.291 341 V C -1.926 173.681 176.094 -0.812 0.000 1.024 341 V CA -1.540 60.343 62.300 -0.695 0.000 0.861 341 V CB 1.688 32.892 31.823 -1.032 0.000 0.985 341 V HN 0.618 nan 8.190 nan 0.000 0.436 342 P HA 0.176 nan 4.420 nan 0.000 0.225 342 P C 0.778 178.052 177.300 -0.044 0.000 1.813 342 P CA -0.142 62.961 63.100 0.006 0.000 1.013 342 P CB -0.116 31.688 31.700 0.173 0.000 1.961 343 F N 0.998 120.931 119.950 -0.028 0.000 2.192 343 F HA -0.216 4.662 4.527 0.585 0.000 0.301 343 F C 2.521 178.351 175.800 0.050 0.000 1.079 343 F CA 2.158 60.167 58.000 0.016 0.000 1.303 343 F CB -1.272 37.737 39.000 0.015 0.000 1.024 343 F HN 0.185 nan 8.300 nan 0.000 0.494 344 T N -2.633 112.072 114.554 0.251 0.000 3.113 344 T HA -0.137 4.565 4.350 0.587 0.000 0.263 344 T C 1.339 176.124 174.700 0.141 0.000 1.143 344 T CA 0.895 63.106 62.100 0.186 0.000 1.090 344 T CB -0.255 68.724 68.868 0.185 0.000 0.922 344 T HN 0.419 nan 8.240 nan 0.000 0.521 345 Q N 0.113 119.988 119.800 0.126 0.000 2.282 345 Q HA 0.408 5.101 4.340 0.587 0.000 0.206 345 Q C 0.088 176.136 176.000 0.081 0.000 0.878 345 Q CA -0.134 55.724 55.803 0.093 0.000 0.944 345 Q CB 0.455 29.241 28.738 0.080 0.000 1.100 345 Q HN 0.524 nan 8.270 nan 0.000 0.509 346 L N 0.446 121.729 121.223 0.101 0.000 2.352 346 L HA 0.358 5.050 4.340 0.587 0.000 0.269 346 L C 0.008 176.955 176.870 0.128 0.000 1.034 346 L CA -0.937 53.966 54.840 0.105 0.000 0.806 346 L CB 0.841 42.973 42.059 0.121 0.000 1.244 346 L HN -0.090 nan 8.230 nan 0.000 0.447 347 D N 1.872 122.352 120.400 0.134 0.000 2.411 347 D HA 0.207 5.200 4.640 0.587 0.000 0.225 347 D C 0.295 176.729 176.300 0.222 0.000 1.156 347 D CA -0.021 54.064 54.000 0.142 0.000 0.874 347 D CB 0.893 41.766 40.800 0.122 0.000 1.034 347 D HN 0.371 nan 8.370 nan 0.000 0.502 348 L N 2.901 124.209 121.223 0.141 0.000 2.685 348 L HA 0.025 4.718 4.340 0.587 0.000 0.233 348 L C 2.112 178.926 176.870 -0.093 0.000 1.173 348 L CA -0.103 54.752 54.840 0.025 0.000 0.961 348 L CB -0.174 41.856 42.059 -0.049 0.000 1.217 348 L HN 0.304 nan 8.230 nan 0.000 0.478 349 S N -0.261 115.472 115.700 0.056 0.000 2.442 349 S HA -0.250 4.573 4.470 0.587 0.000 0.236 349 S C 1.942 176.582 174.600 0.067 0.000 1.007 349 S CA 0.932 59.157 58.200 0.041 0.000 0.965 349 S CB -0.654 62.593 63.200 0.077 0.000 0.773 349 S HN 0.681 nan 8.310 nan 0.000 0.504 350 Y N 0.979 121.320 120.300 0.069 0.000 2.483 350 Y HA 0.264 5.166 4.550 0.587 0.000 0.291 350 Y C 1.653 177.656 175.900 0.171 0.000 1.143 350 Y CA 0.293 58.456 58.100 0.105 0.000 1.289 350 Y CB -0.608 37.906 38.460 0.091 0.000 0.983 350 Y HN 0.211 nan 8.280 nan 0.000 0.556 351 L N 0.600 121.590 121.223 -0.389 0.000 2.492 351 L HA 0.025 4.717 4.340 0.587 0.000 0.223 351 L C 0.827 177.598 176.870 -0.166 0.000 1.132 351 L CA 0.149 54.774 54.840 -0.360 0.000 0.850 351 L CB -0.363 41.370 42.059 -0.543 0.000 0.966 351 L HN 0.266 nan 8.230 nan 0.000 0.454 352 Q N 0.319 120.085 119.800 -0.056 0.000 2.361 352 Q HA -0.122 4.571 4.340 0.587 0.000 0.276 352 Q C 0.875 176.914 176.000 0.065 0.000 1.022 352 Q CA 0.156 55.957 55.803 -0.004 0.000 0.898 352 Q CB 0.711 29.463 28.738 0.023 0.000 1.246 352 Q HN 0.199 nan 8.270 nan 0.000 0.410 353 Q N 2.091 121.929 119.800 0.062 0.000 2.045 353 Q HA -0.282 4.411 4.340 0.587 0.000 0.206 353 Q C 1.790 177.891 176.000 0.169 0.000 0.991 353 Q CA 2.028 57.908 55.803 0.129 0.000 0.851 353 Q CB 0.120 28.924 28.738 0.110 0.000 0.911 353 Q HN 0.749 nan 8.270 nan 0.000 0.418 354 E N -0.013 120.260 120.200 0.121 0.000 2.085 354 E HA -0.230 4.473 4.350 0.587 0.000 0.194 354 E C 1.782 178.463 176.600 0.134 0.000 0.994 354 E CA 1.450 57.918 56.400 0.114 0.000 0.801 354 E CB -0.458 29.289 29.700 0.080 0.000 0.743 354 E HN 0.430 nan 8.360 nan 0.000 0.453 355 A N 0.595 123.501 122.820 0.144 0.000 1.872 355 A HA -0.120 4.552 4.320 0.587 0.000 0.214 355 A C 2.164 179.873 177.584 0.209 0.000 1.187 355 A CA 1.208 53.340 52.037 0.157 0.000 0.614 355 A CB -0.999 18.095 19.000 0.156 0.000 0.826 355 A HN 0.334 nan 8.150 nan 0.000 0.442 356 Y N 1.069 121.440 120.300 0.119 0.000 2.145 356 Y HA -0.218 4.685 4.550 0.588 0.000 0.286 356 Y C 1.733 177.772 175.900 0.232 0.000 1.145 356 Y CA 2.176 60.366 58.100 0.151 0.000 1.148 356 Y CB -0.105 38.380 38.460 0.041 0.000 0.981 356 Y HN 0.344 nan 8.280 nan 0.000 0.507 357 D N -0.723 119.911 120.400 0.391 0.000 2.310 357 D HA -0.118 4.874 4.640 0.587 0.000 0.212 357 D C 2.106 178.528 176.300 0.203 0.000 0.965 357 D CA 0.841 55.047 54.000 0.342 0.000 0.879 357 D CB -0.170 40.815 40.800 0.309 0.000 0.921 357 D HN 0.375 nan 8.370 nan 0.000 0.510 358 R N 0.350 120.941 120.500 0.152 0.000 2.062 358 R HA -0.051 4.641 4.340 0.587 0.000 0.218 358 R C 1.121 177.459 176.300 0.062 0.000 1.161 358 R CA 0.805 56.963 56.100 0.096 0.000 0.994 358 R CB 0.207 30.556 30.300 0.081 0.000 0.888 358 R HN -0.081 nan 8.270 nan 0.000 0.442 359 D N 0.229 120.662 120.400 0.054 0.000 2.097 359 D HA -0.151 4.841 4.640 0.587 0.000 0.197 359 D C 1.623 177.898 176.300 -0.042 0.000 0.984 359 D CA 1.019 55.026 54.000 0.012 0.000 0.826 359 D CB -0.308 40.512 40.800 0.032 0.000 0.973 359 D HN 0.150 nan 8.370 nan 0.000 0.460 360 F N 1.301 121.091 119.950 -0.267 0.000 2.146 360 F HA -0.110 4.770 4.527 0.588 0.000 0.298 360 F C 2.081 177.765 175.800 -0.192 0.000 1.096 360 F CA 0.808 58.590 58.000 -0.363 0.000 1.275 360 F CB -0.063 38.422 39.000 -0.858 0.000 1.008 360 F HN -0.136 nan 8.300 nan 0.000 0.480 361 L N -0.106 121.101 121.223 -0.027 0.000 2.093 361 L HA -0.153 4.539 4.340 0.587 0.000 0.208 361 L C 2.708 179.569 176.870 -0.015 0.000 1.085 361 L CA 1.738 56.589 54.840 0.020 0.000 0.755 361 L CB -2.127 40.044 42.059 0.187 0.000 0.904 361 L HN 0.262 nan 8.230 nan 0.000 0.435 362 A N -0.164 122.638 122.820 -0.031 0.000 1.933 362 A HA -0.239 4.433 4.320 0.587 0.000 0.218 362 A C 2.514 180.029 177.584 -0.114 0.000 1.175 362 A CA 1.636 53.657 52.037 -0.027 0.000 0.628 362 A CB -0.533 18.455 19.000 -0.020 0.000 0.814 362 A HN 0.357 nan 8.150 nan 0.000 0.444 363 R N -0.385 119.974 120.500 -0.235 0.000 2.073 363 R HA -0.091 4.602 4.340 0.587 0.000 0.234 363 R C 1.936 177.979 176.300 -0.428 0.000 1.134 363 R CA 1.849 57.763 56.100 -0.311 0.000 0.952 363 R CB -0.436 29.625 30.300 -0.398 0.000 0.850 363 R HN 0.283 nan 8.270 nan 0.000 0.433 364 V N 0.150 119.643 119.914 -0.703 0.000 2.295 364 V HA -0.241 4.231 4.120 0.587 0.000 0.246 364 V C 1.715 177.440 176.094 -0.615 0.000 1.049 364 V CA 1.740 63.511 62.300 -0.882 0.000 1.024 364 V CB -0.546 30.609 31.823 -1.113 0.000 0.648 364 V HN 0.388 nan 8.190 nan 0.000 0.447 365 Y N 0.445 120.618 120.300 -0.212 0.000 2.546 365 Y HA 0.164 5.066 4.550 0.587 0.000 0.287 365 Y C 2.252 178.099 175.900 -0.090 0.000 1.158 365 Y CA 0.672 58.700 58.100 -0.119 0.000 1.307 365 Y CB -0.221 38.184 38.460 -0.092 0.000 1.036 365 Y HN 0.292 nan 8.280 nan 0.000 0.532 366 G N -0.372 108.412 108.800 -0.026 0.000 2.838 366 G HA2 0.256 4.569 3.960 0.587 0.000 0.210 366 G HA3 0.256 4.569 3.960 0.587 0.000 0.210 366 G C 0.606 175.483 174.900 -0.038 0.000 1.153 366 G CA 0.304 45.391 45.100 -0.021 0.000 0.778 366 G HN 0.288 nan 8.290 nan 0.000 0.539 367 A N 1.337 124.116 122.820 -0.069 0.000 2.371 367 A HA 0.617 5.290 4.320 0.587 0.000 0.257 367 A C -1.937 175.630 177.584 -0.029 0.000 1.089 367 A CA -1.134 50.875 52.037 -0.046 0.000 0.794 367 A CB 0.426 19.407 19.000 -0.032 0.000 1.029 367 A HN 0.167 nan 8.150 nan 0.000 0.488 368 P HA 0.082 nan 4.420 nan 0.000 0.271 368 P C -0.753 176.537 177.300 -0.017 0.000 1.216 368 P CA -0.095 62.995 63.100 -0.015 0.000 0.776 368 P CB 0.626 32.315 31.700 -0.017 0.000 0.881 369 Q N 1.316 121.112 119.800 -0.008 0.000 2.259 369 Q HA 0.474 5.167 4.340 0.587 0.000 0.249 369 Q C -1.316 174.672 176.000 -0.020 0.000 0.914 369 Q CA -0.592 55.206 55.803 -0.007 0.000 0.904 369 Q CB 0.668 29.415 28.738 0.014 0.000 1.213 369 Q HN 0.310 nan 8.270 nan 0.000 0.428 370 L N 2.724 123.925 121.223 -0.037 0.000 2.422 370 L HA 0.325 5.017 4.340 0.587 0.000 0.264 370 L C -1.223 175.596 176.870 -0.086 0.000 0.984 370 L CA -0.557 54.251 54.840 -0.054 0.000 0.819 370 L CB 2.231 44.253 42.059 -0.061 0.000 1.330 370 L HN 0.633 nan 8.230 nan 0.000 0.410 371 Q N 1.829 121.574 119.800 -0.092 0.000 2.364 371 Q HA 0.079 4.772 4.340 0.587 0.000 0.267 371 Q C 1.164 177.033 176.000 -0.218 0.000 0.999 371 Q CA 0.264 55.980 55.803 -0.145 0.000 0.886 371 Q CB 1.346 30.023 28.738 -0.102 0.000 1.243 371 Q HN 0.654 nan 8.270 nan 0.000 0.415 372 V N 3.185 122.869 119.914 -0.383 0.000 2.380 372 V HA -0.333 4.139 4.120 0.587 0.000 0.251 372 V C 1.314 177.246 176.094 -0.270 0.000 1.063 372 V CA 2.325 64.366 62.300 -0.432 0.000 1.055 372 V CB -0.002 31.348 31.823 -0.789 0.000 0.657 372 V HN 0.735 nan 8.190 nan 0.000 0.455 373 E N 0.125 120.205 120.200 -0.200 0.000 2.110 373 E HA -0.198 4.504 4.350 0.587 0.000 0.193 373 E C 2.229 178.781 176.600 -0.080 0.000 0.988 373 E CA 1.450 57.781 56.400 -0.114 0.000 0.804 373 E CB -0.290 29.365 29.700 -0.075 0.000 0.745 373 E HN 0.611 nan 8.360 nan 0.000 0.458 374 K N 0.072 120.423 120.400 -0.083 0.000 2.097 374 K HA -0.047 4.626 4.320 0.587 0.000 0.205 374 K C 2.059 178.637 176.600 -0.036 0.000 1.050 374 K CA 1.032 57.290 56.287 -0.049 0.000 0.938 374 K CB -0.055 32.416 32.500 -0.049 0.000 0.718 374 K HN 0.003 nan 8.250 nan 0.000 0.442 375 V N 1.271 121.137 119.914 -0.080 0.000 2.307 375 V HA -0.219 4.253 4.120 0.587 0.000 0.245 375 V C 2.268 178.368 176.094 0.010 0.000 1.045 375 V CA 1.552 63.813 62.300 -0.064 0.000 1.024 375 V CB -0.447 31.265 31.823 -0.184 0.000 0.651 375 V HN 0.262 nan 8.190 nan 0.000 0.449 376 R N 0.501 120.949 120.500 -0.086 0.000 2.083 376 R HA -0.164 4.529 4.340 0.587 0.000 0.237 376 R C 2.269 178.687 176.300 0.196 0.000 1.137 376 R CA 2.080 58.207 56.100 0.045 0.000 0.951 376 R CB -0.644 29.630 30.300 -0.044 0.000 0.851 376 R HN 0.714 nan 8.270 nan 0.000 0.434 377 T N -2.119 112.487 114.554 0.087 0.000 3.148 377 T HA 0.048 4.751 4.350 0.587 0.000 0.253 377 T C 0.357 175.097 174.700 0.067 0.000 1.134 377 T CA 0.254 62.395 62.100 0.069 0.000 1.051 377 T CB -0.115 68.770 68.868 0.029 0.000 0.959 377 T HN 0.252 nan 8.240 nan 0.000 0.525 378 N N 1.560 120.318 118.700 0.098 0.000 2.758 378 N HA -0.128 4.965 4.740 0.587 0.000 0.248 378 N C -1.274 174.254 175.510 0.031 0.000 1.076 378 N CA 0.528 53.621 53.050 0.071 0.000 0.696 378 N CB -1.464 37.051 38.487 0.046 0.000 0.979 378 N HN 0.592 nan 8.380 nan 0.000 0.550 379 D N 0.648 121.060 120.400 0.021 0.000 2.348 379 D HA 0.287 5.280 4.640 0.587 0.000 0.249 379 D C 0.593 176.893 176.300 -0.000 0.000 1.110 379 D CA -0.165 53.838 54.000 0.005 0.000 0.967 379 D CB 0.536 41.334 40.800 -0.003 0.000 1.139 379 D HN 0.150 nan 8.370 nan 0.000 0.466 380 R N 1.151 121.648 120.500 -0.005 0.000 3.251 380 R HA -0.197 4.495 4.340 0.587 0.000 0.249 380 R C 0.655 176.950 176.300 -0.008 0.000 0.949 380 R CA 0.323 56.418 56.100 -0.009 0.000 0.645 380 R CB -1.792 28.500 30.300 -0.013 0.000 1.065 380 R HN 0.566 nan 8.270 nan 0.000 0.452 381 K N 1.109 121.506 120.400 -0.006 0.000 2.442 381 K HA -0.147 4.526 4.320 0.587 0.000 0.198 381 K C 1.785 178.377 176.600 -0.012 0.000 1.044 381 K CA 1.341 57.624 56.287 -0.007 0.000 0.948 381 K CB 0.103 32.598 32.500 -0.007 0.000 0.762 381 K HN 0.500 nan 8.250 nan 0.000 0.472 382 E N 1.250 121.443 120.200 -0.013 0.000 2.338 382 E HA -0.164 4.538 4.350 0.587 0.000 0.197 382 E C 0.276 176.866 176.600 -0.017 0.000 1.007 382 E CA 0.671 57.063 56.400 -0.014 0.000 0.849 382 E CB -0.202 29.490 29.700 -0.013 0.000 0.774 382 E HN 0.308 nan 8.360 nan 0.000 0.506 383 L N 1.889 123.101 121.223 -0.019 0.000 2.302 383 L HA 0.312 5.005 4.340 0.587 0.000 0.285 383 L C 1.396 178.248 176.870 -0.030 0.000 1.090 383 L CA -0.167 54.658 54.840 -0.024 0.000 0.866 383 L CB 1.127 43.170 42.059 -0.026 0.000 1.244 383 L HN 0.054 nan 8.230 nan 0.000 0.435 384 G N 2.348 111.129 108.800 -0.031 0.000 2.650 384 G HA2 -0.097 4.215 3.960 0.587 0.000 0.214 384 G HA3 -0.097 4.215 3.960 0.587 0.000 0.214 384 G C 0.456 175.322 174.900 -0.056 0.000 1.136 384 G CA 0.168 45.246 45.100 -0.037 0.000 0.789 384 G HN 0.618 nan 8.290 nan 0.000 0.536 385 E N -0.266 119.898 120.200 -0.059 0.000 2.294 385 E HA 0.440 5.142 4.350 0.587 0.000 0.272 385 E C -0.883 175.676 176.600 -0.068 0.000 0.896 385 E CA -0.743 55.607 56.400 -0.083 0.000 0.802 385 E CB 2.078 31.751 29.700 -0.045 0.000 1.267 385 E HN 0.094 nan 8.360 nan 0.000 0.406 386 V N 1.158 121.010 119.914 -0.104 0.000 3.167 386 V HA 0.740 5.212 4.120 0.587 0.000 0.310 386 V C -0.997 175.062 176.094 -0.059 0.000 1.207 386 V CA -1.136 61.123 62.300 -0.069 0.000 1.059 386 V CB 1.973 33.750 31.823 -0.076 0.000 1.079 386 V HN 0.707 nan 8.190 nan 0.000 0.446 387 R N 0.719 121.198 120.500 -0.035 0.000 2.534 387 R HA 0.813 5.506 4.340 0.587 0.000 0.301 387 R C -1.943 174.350 176.300 -0.012 0.000 0.961 387 R CA -0.519 55.571 56.100 -0.017 0.000 0.871 387 R CB 2.138 32.406 30.300 -0.054 0.000 1.170 387 R HN 0.757 nan 8.270 nan 0.000 0.446 388 V N 4.836 124.765 119.914 0.025 0.000 2.357 388 V HA 0.244 4.716 4.120 0.587 0.000 0.284 388 V C -0.311 175.887 176.094 0.173 0.000 1.018 388 V CA -0.603 61.720 62.300 0.038 0.000 0.841 388 V CB 1.393 33.216 31.823 0.000 0.000 0.991 388 V HN 0.764 nan 8.190 nan 0.000 0.437 389 Q N 4.587 124.493 119.800 0.176 0.000 2.256 389 Q HA 0.503 5.196 4.340 0.587 0.000 0.254 389 Q C -1.358 174.914 176.000 0.454 0.000 0.916 389 Q CA -0.598 55.342 55.803 0.229 0.000 0.932 389 Q CB 1.363 30.187 28.738 0.144 0.000 1.207 389 Q HN 0.797 nan 8.270 nan 0.000 0.426 390 Y N 0.357 120.892 120.300 0.391 0.000 2.528 390 Y HA 0.636 5.538 4.550 0.587 0.000 0.335 390 Y C 0.235 176.299 175.900 0.272 0.000 1.093 390 Y CA -0.531 57.767 58.100 0.331 0.000 1.134 390 Y CB 1.643 40.300 38.460 0.329 0.000 1.253 390 Y HN 0.563 nan 8.280 nan 0.000 0.478 391 T N -1.734 113.043 114.554 0.371 0.000 3.058 391 T HA 0.635 5.337 4.350 0.587 0.000 0.278 391 T C 0.362 175.274 174.700 0.353 0.000 0.974 391 T CA 0.164 62.434 62.100 0.283 0.000 0.893 391 T CB -0.009 68.962 68.868 0.172 0.000 1.138 391 T HN 1.205 nan 8.240 nan 0.000 0.529 392 G N 1.213 110.223 108.800 0.350 0.000 2.645 392 G HA2 0.466 4.779 3.960 0.587 0.000 0.292 392 G HA3 0.466 4.779 3.960 0.587 0.000 0.292 392 G C 0.317 174.965 174.900 -0.420 0.000 1.415 392 G CA -0.513 44.622 45.100 0.057 0.000 0.785 392 G HN 0.185 nan 8.290 nan 0.000 0.483 393 R N -0.517 119.237 120.500 -1.244 0.000 2.096 393 R HA -0.047 4.646 4.340 0.587 0.000 0.235 393 R C 1.002 177.036 176.300 -0.443 0.000 1.127 393 R CA 1.865 57.240 56.100 -1.208 0.000 0.968 393 R CB -0.365 29.146 30.300 -1.314 0.000 0.861 393 R HN 0.386 nan 8.270 nan 0.000 0.440 394 D N 1.513 121.696 120.400 -0.362 0.000 2.097 394 D HA -0.124 4.868 4.640 0.587 0.000 0.195 394 D C 2.251 178.375 176.300 -0.293 0.000 0.989 394 D CA 2.066 55.915 54.000 -0.251 0.000 0.827 394 D CB -0.159 40.523 40.800 -0.197 0.000 0.966 394 D HN 0.448 nan 8.370 nan 0.000 0.456 395 S N 0.368 115.862 115.700 -0.345 0.000 2.383 395 S HA -0.158 4.665 4.470 0.587 0.000 0.227 395 S C 2.025 176.187 174.600 -0.730 0.000 1.026 395 S CA 0.359 58.140 58.200 -0.699 0.000 0.981 395 S CB -0.827 62.005 63.200 -0.614 0.000 0.818 395 S HN 0.258 nan 8.310 nan 0.000 0.472 396 F N 3.262 122.951 119.950 -0.435 0.000 2.069 396 F HA -0.026 4.853 4.527 0.587 0.000 0.298 396 F C 2.249 177.879 175.800 -0.283 0.000 1.113 396 F CA 1.545 59.277 58.000 -0.447 0.000 1.214 396 F CB -0.324 38.370 39.000 -0.510 0.000 0.978 396 F HN -0.009 nan 8.300 nan 0.000 0.474 397 K N 0.646 120.825 120.400 -0.367 0.000 2.057 397 K HA -0.134 4.538 4.320 0.587 0.000 0.207 397 K C 2.339 178.745 176.600 -0.324 0.000 1.049 397 K CA 1.295 57.371 56.287 -0.351 0.000 0.931 397 K CB -1.034 31.384 32.500 -0.136 0.000 0.714 397 K HN 0.409 nan 8.250 nan 0.000 0.440 398 A N 1.025 123.681 122.820 -0.273 0.000 1.877 398 A HA -0.094 4.578 4.320 0.587 0.000 0.216 398 A C 2.146 179.754 177.584 0.041 0.000 1.186 398 A CA 1.194 53.157 52.037 -0.125 0.000 0.620 398 A CB -0.823 18.108 19.000 -0.115 0.000 0.822 398 A HN 0.257 nan 8.150 nan 0.000 0.443 399 F N -0.163 119.671 119.950 -0.193 0.000 2.186 399 F HA -0.114 4.765 4.527 0.587 0.000 0.299 399 F C 2.931 178.571 175.800 -0.266 0.000 1.090 399 F CA 0.289 58.184 58.000 -0.174 0.000 1.307 399 F CB -0.193 38.761 39.000 -0.077 0.000 1.019 399 F HN 0.327 nan 8.300 nan 0.000 0.489 400 A N 0.630 123.282 122.820 -0.280 0.000 1.877 400 A HA -0.254 4.418 4.320 0.587 0.000 0.216 400 A C 2.167 179.591 177.584 -0.267 0.000 1.186 400 A CA 1.934 53.728 52.037 -0.405 0.000 0.620 400 A CB -0.753 17.795 19.000 -0.754 0.000 0.822 400 A HN 0.313 nan 8.150 nan 0.000 0.443 401 K N -0.341 119.933 120.400 -0.211 0.000 2.057 401 K HA -0.088 4.584 4.320 0.587 0.000 0.207 401 K C 2.129 178.675 176.600 -0.089 0.000 1.049 401 K CA 1.243 57.452 56.287 -0.131 0.000 0.931 401 K CB -0.349 32.092 32.500 -0.099 0.000 0.714 401 K HN 0.354 nan 8.250 nan 0.000 0.440 402 A N 1.084 123.861 122.820 -0.071 0.000 1.978 402 A HA -0.097 4.575 4.320 0.587 0.000 0.220 402 A C 1.828 179.333 177.584 -0.132 0.000 1.170 402 A CA 1.221 53.216 52.037 -0.070 0.000 0.636 402 A CB -0.348 18.616 19.000 -0.060 0.000 0.810 402 A HN 0.358 nan 8.150 nan 0.000 0.448 403 L N -1.334 119.770 121.223 -0.199 0.000 2.628 403 L HA 0.256 4.949 4.340 0.587 0.000 0.229 403 L C 1.462 178.294 176.870 -0.063 0.000 1.137 403 L CA 0.380 55.028 54.840 -0.320 0.000 0.909 403 L CB -0.217 41.640 42.059 -0.337 0.000 1.137 403 L HN 0.561 nan 8.230 nan 0.000 0.470 404 G N 1.224 109.985 108.800 -0.065 0.000 2.160 404 G HA2 -0.257 4.055 3.960 0.587 0.000 0.251 404 G HA3 -0.257 4.055 3.960 0.587 0.000 0.251 404 G C 0.248 175.050 174.900 -0.163 0.000 1.008 404 G CA 0.374 45.442 45.100 -0.054 0.000 0.724 404 G HN 0.274 nan 8.290 nan 0.000 0.514 405 V N -2.941 116.788 119.914 -0.307 0.000 2.966 405 V HA 0.843 5.315 4.120 0.587 0.000 0.317 405 V C 1.138 177.084 176.094 -0.247 0.000 1.070 405 V CA -1.763 60.320 62.300 -0.361 0.000 1.008 405 V CB 1.532 32.955 31.823 -0.666 0.000 1.070 405 V HN 0.159 nan 8.190 nan 0.000 0.457 406 M N 3.796 123.274 119.600 -0.204 0.000 2.290 406 M HA 0.094 4.926 4.480 0.587 0.000 0.356 406 M C 0.736 176.968 176.300 -0.114 0.000 1.448 406 M CA 0.542 55.733 55.300 -0.182 0.000 0.993 406 M CB -0.194 32.277 32.600 -0.215 0.000 1.934 406 M HN 1.040 nan 8.290 nan 0.000 0.461 407 D N 1.325 121.674 120.400 -0.085 0.000 2.398 407 D HA 0.007 5.000 4.640 0.587 0.000 0.210 407 D C -0.143 176.238 176.300 0.135 0.000 1.094 407 D CA -0.162 53.822 54.000 -0.026 0.000 0.839 407 D CB 0.225 40.941 40.800 -0.140 0.000 0.963 407 D HN 0.561 nan 8.370 nan 0.000 0.506 408 D N 0.968 121.408 120.400 0.068 0.000 2.329 408 D HA 0.311 5.304 4.640 0.587 0.000 0.246 408 D C -0.217 176.153 176.300 0.117 0.000 1.111 408 D CA -0.412 53.632 54.000 0.075 0.000 0.941 408 D CB 1.929 42.734 40.800 0.007 0.000 1.169 408 D HN 0.012 nan 8.370 nan 0.000 0.441 409 L N 0.358 121.654 121.223 0.122 0.000 2.381 409 L HA 0.397 5.090 4.340 0.587 0.000 0.268 409 L C -0.042 176.907 176.870 0.131 0.000 0.997 409 L CA -0.851 54.072 54.840 0.139 0.000 0.818 409 L CB 2.182 44.310 42.059 0.116 0.000 1.310 409 L HN 0.156 nan 8.230 nan 0.000 0.416 410 K N 1.360 121.861 120.400 0.170 0.000 2.358 410 K HA 0.446 5.118 4.320 0.587 0.000 0.260 410 K C -0.051 176.511 176.600 -0.064 0.000 0.956 410 K CA -0.448 55.854 56.287 0.025 0.000 0.834 410 K CB 1.718 34.183 32.500 -0.058 0.000 1.102 410 K HN 0.604 nan 8.250 nan 0.000 0.431 411 S N 1.527 117.186 115.700 -0.067 0.000 3.581 411 S HA -0.223 4.599 4.470 0.587 0.000 0.354 411 S C 0.970 175.525 174.600 -0.074 0.000 1.059 411 S CA 1.232 59.383 58.200 -0.081 0.000 1.060 411 S CB -1.383 61.738 63.200 -0.131 0.000 0.908 411 S HN 1.081 nan 8.310 nan 0.000 0.475 412 G N -1.889 106.902 108.800 -0.015 0.000 2.179 412 G HA2 -0.289 4.023 3.960 0.587 0.000 0.260 412 G HA3 -0.289 4.023 3.960 0.587 0.000 0.260 412 G C 0.069 174.912 174.900 -0.094 0.000 0.977 412 G CA 0.055 45.159 45.100 0.007 0.000 0.641 412 G HN 1.254 nan 8.290 nan 0.000 0.533 413 V N 3.039 122.830 119.914 -0.205 0.000 2.394 413 V HA 0.539 5.012 4.120 0.587 0.000 0.282 413 V C -1.300 174.806 176.094 0.021 0.000 1.031 413 V CA -1.497 60.598 62.300 -0.341 0.000 0.881 413 V CB 1.750 33.288 31.823 -0.475 0.000 0.982 413 V HN 0.220 nan 8.190 nan 0.000 0.451 414 P HA 0.264 nan 4.420 nan 0.000 0.276 414 P C -0.572 176.661 177.300 -0.112 0.000 1.244 414 P CA -0.756 62.317 63.100 -0.044 0.000 0.801 414 P CB 0.805 32.419 31.700 -0.143 0.000 1.006 415 R N 1.670 121.933 120.500 -0.395 0.000 2.502 415 R HA 0.141 4.834 4.340 0.587 0.000 0.292 415 R C 1.097 177.223 176.300 -0.290 0.000 0.998 415 R CA 0.839 56.447 56.100 -0.821 0.000 1.056 415 R CB -0.964 29.019 30.300 -0.528 0.000 0.939 415 R HN 0.776 nan 8.270 nan 0.000 0.411 416 A N 1.685 124.395 122.820 -0.182 0.000 2.861 416 A HA -0.183 4.489 4.320 0.587 0.000 0.261 416 A C 0.903 178.568 177.584 0.134 0.000 1.351 416 A CA 1.299 53.363 52.037 0.044 0.000 0.904 416 A CB -1.991 17.005 19.000 -0.006 0.000 1.076 416 A HN 0.891 nan 8.150 nan 0.000 0.729 417 G N -2.042 106.859 108.800 0.168 0.000 2.503 417 G HA2 0.473 4.786 3.960 0.587 0.000 0.257 417 G HA3 0.473 4.786 3.960 0.587 0.000 0.257 417 G C -0.673 174.428 174.900 0.336 0.000 1.214 417 G CA 0.270 45.511 45.100 0.234 0.000 0.839 417 G HN 1.237 nan 8.290 nan 0.000 0.559 418 Y N 1.064 121.465 120.300 0.168 0.000 2.331 418 Y HA 0.406 5.309 4.550 0.588 0.000 0.326 418 Y C 0.859 176.742 175.900 -0.028 0.000 1.020 418 Y CA -1.089 57.102 58.100 0.151 0.000 1.136 418 Y CB 1.062 39.645 38.460 0.203 0.000 1.157 418 Y HN 0.812 nan 8.280 nan 0.000 0.444 419 R N 4.069 124.124 120.500 -0.741 0.000 3.516 419 R HA -0.239 4.453 4.340 0.587 0.000 0.271 419 R C 1.040 176.383 176.300 -1.595 0.000 1.098 419 R CA 1.143 56.328 56.100 -1.525 0.000 0.732 419 R CB -1.745 27.985 30.300 -0.949 0.000 1.152 419 R HN 1.427 nan 8.270 nan 0.000 0.455 420 G N -0.501 107.797 108.800 -0.836 0.000 2.184 420 G HA2 -0.332 3.981 3.960 0.587 0.000 0.264 420 G HA3 -0.332 3.981 3.960 0.587 0.000 0.264 420 G C 0.292 175.216 174.900 0.041 0.000 0.975 420 G CA 0.441 45.332 45.100 -0.349 0.000 0.642 420 G HN 0.421 nan 8.290 nan 0.000 0.536 421 I N 1.167 121.761 120.570 0.039 0.000 2.342 421 I HA 0.473 4.995 4.170 0.587 0.000 0.291 421 I C 0.272 176.585 176.117 0.326 0.000 1.010 421 I CA -0.957 60.476 61.300 0.222 0.000 1.308 421 I CB 1.787 39.901 38.000 0.190 0.000 1.400 421 I HN -0.122 nan 8.210 nan 0.000 0.488 422 V N 5.423 125.575 119.914 0.397 0.000 2.370 422 V HA 0.354 4.826 4.120 0.587 0.000 0.283 422 V C 0.102 176.483 176.094 0.479 0.000 1.023 422 V CA -0.364 62.174 62.300 0.397 0.000 0.857 422 V CB 1.507 33.573 31.823 0.406 0.000 0.985 422 V HN 0.740 nan 8.190 nan 0.000 0.443 423 T N 6.703 121.483 114.554 0.378 0.000 2.797 423 T HA 0.839 5.541 4.350 0.587 0.000 0.279 423 T C -0.594 174.249 174.700 0.239 0.000 0.991 423 T CA -0.197 62.065 62.100 0.269 0.000 0.979 423 T CB 0.877 69.977 68.868 0.386 0.000 0.943 423 T HN 0.612 nan 8.240 nan 0.000 0.444 424 F N 0.902 120.844 119.950 -0.012 0.000 2.877 424 F HA 0.788 5.667 4.527 0.587 0.000 0.319 424 F C -2.374 173.430 175.800 0.007 0.000 1.174 424 F CA -1.660 56.336 58.000 -0.006 0.000 0.903 424 F CB 0.716 39.724 39.000 0.012 0.000 1.357 424 F HN 0.339 nan 8.300 nan 0.000 0.472 425 L N 1.687 123.020 121.223 0.183 0.000 2.325 425 L HA 0.679 5.372 4.340 0.587 0.000 0.278 425 L C -1.563 175.478 176.870 0.285 0.000 1.023 425 L CA -0.614 54.277 54.840 0.085 0.000 0.811 425 L CB 1.636 43.730 42.059 0.058 0.000 1.249 425 L HN 0.647 nan 8.230 nan 0.000 0.431 426 F N 4.137 124.104 119.950 0.027 0.000 2.612 426 F HA 0.455 5.334 4.527 0.587 0.000 0.332 426 F C 0.264 176.072 175.800 0.013 0.000 1.167 426 F CA -0.662 57.390 58.000 0.088 0.000 0.970 426 F CB 0.580 39.661 39.000 0.136 0.000 1.234 426 F HN 0.552 nan 8.300 nan 0.000 0.453 427 R N 4.013 124.229 120.500 -0.474 0.000 3.333 427 R HA -0.217 4.476 4.340 0.587 0.000 0.256 427 R C 1.043 177.265 176.300 -0.130 0.000 1.010 427 R CA 0.888 56.786 56.100 -0.337 0.000 0.680 427 R CB -1.960 28.098 30.300 -0.405 0.000 1.102 427 R HN 1.454 nan 8.270 nan 0.000 0.440 428 G N -0.171 108.577 108.800 -0.087 0.000 2.234 428 G HA2 -0.416 3.896 3.960 0.587 0.000 0.260 428 G HA3 -0.416 3.896 3.960 0.587 0.000 0.260 428 G C 0.160 175.041 174.900 -0.032 0.000 0.987 428 G CA 0.579 45.649 45.100 -0.049 0.000 0.625 428 G HN 0.580 nan 8.290 nan 0.000 0.532 429 R N 0.138 120.628 120.500 -0.017 0.000 2.368 429 R HA 0.692 5.384 4.340 0.587 0.000 0.302 429 R C 0.355 176.604 176.300 -0.085 0.000 1.002 429 R CA -0.863 55.219 56.100 -0.031 0.000 0.929 429 R CB 0.566 30.867 30.300 0.002 0.000 1.073 429 R HN 0.148 nan 8.270 nan 0.000 0.464 430 R N 3.145 123.563 120.500 -0.138 0.000 2.298 430 R HA 0.279 4.972 4.340 0.587 0.000 0.310 430 R C -1.515 174.531 176.300 -0.423 0.000 1.068 430 R CA -0.109 55.837 56.100 -0.255 0.000 0.957 430 R CB 0.906 31.084 30.300 -0.205 0.000 1.003 430 R HN 0.405 nan 8.270 nan 0.000 0.454 431 V N 5.548 125.057 119.914 -0.676 0.000 2.656 431 V HA 0.369 4.841 4.120 0.587 0.000 0.307 431 V C -0.698 174.884 176.094 -0.854 0.000 1.051 431 V CA -0.844 60.997 62.300 -0.766 0.000 0.893 431 V CB 1.978 33.242 31.823 -0.933 0.000 0.999 431 V HN 0.778 nan 8.190 nan 0.000 0.426 432 H N 4.531 123.443 119.070 -0.263 0.000 2.685 432 H HA 0.371 5.280 4.556 0.587 0.000 0.307 432 H C -0.706 174.630 175.328 0.013 0.000 1.017 432 H CA -0.679 55.303 56.048 -0.110 0.000 1.237 432 H CB 1.986 31.654 29.762 -0.156 0.000 1.409 432 H HN 0.449 nan 8.280 nan 0.000 0.488 433 L N 3.696 125.106 121.223 0.313 0.000 2.295 433 L HA 0.504 5.197 4.340 0.587 0.000 0.288 433 L C -0.307 176.865 176.870 0.504 0.000 1.079 433 L CA -0.180 54.929 54.840 0.449 0.000 0.830 433 L CB -0.276 42.126 42.059 0.571 0.000 1.200 433 L HN 0.671 nan 8.230 nan 0.000 0.438 434 A N 7.383 130.408 122.820 0.341 0.000 2.469 434 A HA 0.978 5.650 4.320 0.587 0.000 0.299 434 A C -2.875 174.512 177.584 -0.328 0.000 1.098 434 A CA -1.376 50.720 52.037 0.098 0.000 0.737 434 A CB 1.600 20.546 19.000 -0.090 0.000 1.312 434 A HN 0.547 nan 8.150 nan 0.000 0.414 435 P HA 0.469 nan 4.420 nan 0.000 0.282 435 P C -2.793 174.475 177.300 -0.054 0.000 1.287 435 P CA -1.690 61.061 63.100 -0.583 0.000 0.792 435 P CB -0.275 31.248 31.700 -0.295 0.000 1.163 436 P HA 0.115 nan 4.420 nan 0.000 0.270 436 P C 0.957 178.239 177.300 -0.031 0.000 1.223 436 P CA 0.070 63.195 63.100 0.042 0.000 0.785 436 P CB 0.135 31.848 31.700 0.022 0.000 0.923 437 Q N 0.759 120.394 119.800 -0.275 0.000 2.508 437 Q HA -0.121 4.571 4.340 0.587 0.000 0.214 437 Q C 1.048 176.892 176.000 -0.261 0.000 0.979 437 Q CA 1.472 56.884 55.803 -0.652 0.000 0.911 437 Q CB -0.472 27.723 28.738 -0.905 0.000 0.969 437 Q HN 0.558 nan 8.270 nan 0.000 0.504 438 T N -3.124 111.358 114.554 -0.119 0.000 3.160 438 T HA -0.090 4.612 4.350 0.587 0.000 0.257 438 T C 0.148 174.829 174.700 -0.032 0.000 1.147 438 T CA -0.467 61.589 62.100 -0.073 0.000 1.064 438 T CB -0.397 68.434 68.868 -0.062 0.000 0.949 438 T HN 0.392 nan 8.240 nan 0.000 0.526 439 W N 2.806 124.002 121.300 -0.173 0.000 2.484 439 W HA 0.167 5.180 4.660 0.588 0.000 0.337 439 W C -0.122 176.279 176.519 -0.196 0.000 1.214 439 W CA 0.433 57.667 57.345 -0.185 0.000 1.296 439 W CB 0.204 29.551 29.460 -0.188 0.000 1.174 439 W HN 0.120 nan 8.180 nan 0.000 0.564 440 D N 4.370 124.205 120.400 -0.942 0.000 3.100 440 D HA 0.360 5.353 4.640 0.587 0.000 0.350 440 D C -0.152 175.418 176.300 -1.216 0.000 1.310 440 D CA 0.673 54.158 54.000 -0.859 0.000 0.741 440 D CB -0.194 40.347 40.800 -0.432 0.000 1.248 440 D HN 0.713 nan 8.370 nan 0.000 0.527 441 G N 0.349 107.729 108.800 -2.367 0.000 2.484 441 G HA2 -0.032 4.280 3.960 0.587 0.000 0.685 441 G HA3 -0.032 4.280 3.960 0.587 0.000 0.685 441 G C -1.240 172.970 174.900 -1.150 0.000 1.294 441 G CA -1.152 43.062 45.100 -1.477 0.000 0.879 441 G HN 0.056 nan 8.290 nan 0.000 0.646 442 Y N 0.321 120.423 120.300 -0.329 0.000 2.320 442 Y HA 0.534 5.437 4.550 0.588 0.000 0.324 442 Y C 0.507 176.245 175.900 -0.270 0.000 1.190 442 Y CA -0.112 57.872 58.100 -0.192 0.000 1.215 442 Y CB 1.679 40.119 38.460 -0.034 0.000 1.221 442 Y HN 0.490 nan 8.280 nan 0.000 0.486 443 D N 3.430 123.729 120.400 -0.168 0.000 2.460 443 D HA 0.281 5.273 4.640 0.587 0.000 0.232 443 D C -2.216 174.068 176.300 -0.027 0.000 1.079 443 D CA -2.592 51.322 54.000 -0.144 0.000 0.864 443 D CB 1.586 42.250 40.800 -0.226 0.000 1.048 443 D HN 0.197 nan 8.370 nan 0.000 0.523 444 P HA -0.111 nan 4.420 nan 0.000 0.226 444 P C 1.091 178.441 177.300 0.084 0.000 1.146 444 P CA 0.807 63.922 63.100 0.026 0.000 0.773 444 P CB 0.190 31.884 31.700 -0.012 0.000 0.772 445 S N -3.626 112.162 115.700 0.146 0.000 2.561 445 S HA -0.073 4.749 4.470 0.587 0.000 0.225 445 S C 0.378 175.138 174.600 0.268 0.000 0.977 445 S CA -0.223 58.080 58.200 0.171 0.000 0.926 445 S CB -0.834 62.457 63.200 0.152 0.000 0.769 445 S HN 0.073 nan 8.310 nan 0.000 0.533 446 W N 4.431 125.735 121.300 0.006 0.000 2.510 446 W HA 0.433 5.445 4.660 0.587 0.000 0.388 446 W C 0.870 177.387 176.519 -0.004 0.000 1.092 446 W CA -0.635 56.715 57.345 0.008 0.000 1.562 446 W CB -0.625 28.844 29.460 0.015 0.000 1.603 446 W HN 0.274 nan 8.180 nan 0.000 0.396 447 T N 0.000 114.639 114.554 0.142 0.000 3.816 447 T HA 0.000 4.702 4.350 0.587 0.000 0.228 447 T CA 0.000 62.146 62.100 0.076 0.000 1.349 447 T CB 0.000 68.886 68.868 0.031 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658