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 2buf_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TXXXXXXXXX DATA SEQUENCE XIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 L N 2.936 124.152 121.223 -0.012 0.000 3.520 3 L HA 0.402 4.742 4.340 0.000 0.000 0.323 3 L C 0.969 177.831 176.870 -0.013 0.000 1.246 3 L CA 1.022 55.854 54.840 -0.014 0.000 1.085 3 L CB -0.069 41.981 42.059 -0.016 0.000 1.477 3 L HN 1.012 nan 8.230 nan 0.000 0.624 4 S N -0.506 115.188 115.700 -0.011 0.000 2.385 4 S HA -0.374 4.096 4.470 0.000 0.000 0.625 4 S C 1.311 175.904 174.600 -0.011 0.000 3.455 4 S CA 1.321 59.515 58.200 -0.010 0.000 3.715 4 S CB -0.519 62.675 63.200 -0.009 0.000 0.376 4 S HN 0.521 nan 8.310 nan 0.000 1.764 5 R N 0.724 121.218 120.500 -0.010 0.000 2.060 5 R HA 0.065 4.405 4.340 0.000 0.000 0.218 5 R C 2.216 178.509 176.300 -0.010 0.000 1.200 5 R CA 1.109 57.204 56.100 -0.009 0.000 0.935 5 R CB -0.825 29.471 30.300 -0.008 0.000 0.814 5 R HN 0.766 nan 8.270 nan 0.000 0.460 6 D N 1.091 121.485 120.400 -0.010 0.000 2.265 6 D HA -0.129 4.511 4.640 0.000 0.000 0.208 6 D C 0.611 176.904 176.300 -0.012 0.000 0.977 6 D CA 1.138 55.132 54.000 -0.010 0.000 0.871 6 D CB -0.113 40.682 40.800 -0.008 0.000 0.925 6 D HN 0.342 nan 8.370 nan 0.000 0.485 7 D N -0.144 120.249 120.400 -0.012 0.000 2.349 7 D HA 0.125 4.765 4.640 0.000 0.000 0.214 7 D C 1.534 177.824 176.300 -0.017 0.000 1.063 7 D CA -0.003 53.989 54.000 -0.014 0.000 0.847 7 D CB 0.788 41.580 40.800 -0.013 0.000 0.933 7 D HN 0.105 nan 8.370 nan 0.000 0.513 8 A N 1.013 123.823 122.820 -0.017 0.000 1.942 8 A HA 0.304 4.624 4.320 0.000 0.000 0.209 8 A C 2.292 179.864 177.584 -0.021 0.000 1.214 8 A CA 0.841 52.866 52.037 -0.020 0.000 0.686 8 A CB -0.176 18.814 19.000 -0.017 0.000 0.871 8 A HN 0.157 nan 8.150 nan 0.000 0.460 9 A N 0.620 123.429 122.820 -0.018 0.000 1.978 9 A HA -0.246 4.074 4.320 0.000 0.000 0.220 9 A C 2.229 179.800 177.584 -0.021 0.000 1.170 9 A CA 1.941 53.968 52.037 -0.018 0.000 0.636 9 A CB -0.610 18.382 19.000 -0.014 0.000 0.810 9 A HN 0.769 nan 8.150 nan 0.000 0.448 10 Q N -0.528 119.259 119.800 -0.021 0.000 1.994 10 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 10 Q C 1.859 177.840 176.000 -0.033 0.000 0.976 10 Q CA 1.880 57.668 55.803 -0.025 0.000 0.828 10 Q CB -0.754 27.971 28.738 -0.022 0.000 0.894 10 Q HN 0.226 nan 8.270 nan 0.000 0.432 11 V N 1.817 121.711 119.914 -0.034 0.000 2.363 11 V HA -0.368 3.752 4.120 0.000 0.000 0.254 11 V C 2.544 178.608 176.094 -0.049 0.000 1.074 11 V CA 2.225 64.499 62.300 -0.043 0.000 1.069 11 V CB -1.049 30.752 31.823 -0.038 0.000 0.659 11 V HN 0.608 nan 8.190 nan 0.000 0.455 12 A N -0.877 121.920 122.820 -0.039 0.000 1.840 12 A HA -0.190 4.130 4.320 0.000 0.000 0.214 12 A C 2.350 179.911 177.584 -0.039 0.000 1.198 12 A CA 1.772 53.787 52.037 -0.037 0.000 0.608 12 A CB -0.567 18.416 19.000 -0.028 0.000 0.839 12 A HN 0.409 nan 8.150 nan 0.000 0.443 13 K N -0.100 120.280 120.400 -0.033 0.000 2.280 13 K HA -0.040 4.280 4.320 0.000 0.000 0.202 13 K C 1.567 178.142 176.600 -0.042 0.000 1.047 13 K CA 1.362 57.630 56.287 -0.032 0.000 0.942 13 K CB -0.130 32.355 32.500 -0.025 0.000 0.739 13 K HN 0.278 nan 8.250 nan 0.000 0.457 14 V N 0.888 120.771 119.914 -0.053 0.000 3.125 14 V HA -0.052 4.068 4.120 0.000 0.000 0.249 14 V C 2.179 178.214 176.094 -0.097 0.000 1.113 14 V CA 0.372 62.630 62.300 -0.069 0.000 1.106 14 V CB 0.109 31.894 31.823 -0.064 0.000 0.768 14 V HN 0.241 nan 8.190 nan 0.000 0.468 15 L N 0.406 121.569 121.223 -0.100 0.000 2.056 15 L HA -0.123 4.217 4.340 0.000 0.000 0.207 15 L C 2.810 179.620 176.870 -0.100 0.000 1.078 15 L CA 2.039 56.800 54.840 -0.132 0.000 0.749 15 L CB -0.611 41.382 42.059 -0.110 0.000 0.901 15 L HN 0.600 nan 8.230 nan 0.000 0.433 16 S N -0.253 115.408 115.700 -0.064 0.000 2.351 16 S HA -0.275 4.195 4.470 0.000 0.000 0.220 16 S C 1.640 176.224 174.600 -0.026 0.000 1.035 16 S CA 1.445 59.623 58.200 -0.038 0.000 1.031 16 S CB -0.643 62.541 63.200 -0.027 0.000 0.928 16 S HN 0.433 nan 8.310 nan 0.000 0.433 17 E N 1.498 121.677 120.200 -0.034 0.000 2.401 17 E HA 0.065 4.415 4.350 0.000 0.000 0.199 17 E C 1.832 178.406 176.600 -0.043 0.000 1.023 17 E CA 0.700 57.084 56.400 -0.026 0.000 0.859 17 E CB -0.264 29.410 29.700 -0.043 0.000 0.780 17 E HN 0.758 nan 8.360 nan 0.000 0.523 18 A N 0.054 122.835 122.820 -0.066 0.000 2.267 18 A HA 0.133 4.453 4.320 0.000 0.000 0.213 18 A C 1.813 179.436 177.584 0.065 0.000 1.192 18 A CA -0.158 51.844 52.037 -0.059 0.000 0.851 18 A CB 0.040 18.952 19.000 -0.146 0.000 0.881 18 A HN 0.135 nan 8.150 nan 0.000 0.494 19 L N -0.103 121.145 121.223 0.041 0.000 2.056 19 L HA -0.074 4.266 4.340 0.000 0.000 0.207 19 L C -0.668 176.267 176.870 0.109 0.000 1.078 19 L CA 1.406 56.282 54.840 0.061 0.000 0.749 19 L CB -0.716 41.355 42.059 0.020 0.000 0.901 19 L HN 0.227 nan 8.230 nan 0.000 0.433 20 P HA -0.171 nan 4.420 nan 0.000 0.216 20 P C 0.951 178.296 177.300 0.076 0.000 1.153 20 P CA 1.345 64.507 63.100 0.104 0.000 0.848 20 P CB -0.026 31.757 31.700 0.138 0.000 0.787 21 Y N 0.123 120.418 120.300 -0.008 0.000 2.133 21 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 21 Y C 2.249 178.143 175.900 -0.010 0.000 1.134 21 Y CA 0.855 58.949 58.100 -0.010 0.000 1.133 21 Y CB -1.770 36.759 38.460 0.115 0.000 0.987 21 Y HN -0.078 nan 8.280 nan 0.000 0.502 22 I N -1.308 119.462 120.570 0.333 0.000 2.657 22 I HA -0.224 3.946 4.170 0.000 0.000 0.261 22 I C 2.262 178.467 176.117 0.146 0.000 1.212 22 I CA 1.503 63.023 61.300 0.366 0.000 1.453 22 I CB -0.305 37.932 38.000 0.395 0.000 1.092 22 I HN -0.013 nan 8.210 nan 0.000 0.452 23 R N 1.972 122.468 120.500 -0.005 0.000 2.119 23 R HA 0.007 4.347 4.340 0.000 0.000 0.222 23 R C 2.347 178.510 176.300 -0.228 0.000 1.088 23 R CA 0.940 56.996 56.100 -0.074 0.000 0.984 23 R CB -0.175 30.092 30.300 -0.054 0.000 0.884 23 R HN 0.493 nan 8.270 nan 0.000 0.447 24 R N -0.885 119.301 120.500 -0.524 0.000 2.341 24 R HA -0.078 4.262 4.340 0.000 0.000 0.213 24 R C 0.650 176.608 176.300 -0.570 0.000 1.082 24 R CA 1.296 57.010 56.100 -0.644 0.000 1.017 24 R CB -0.240 29.542 30.300 -0.864 0.000 0.860 24 R HN 0.288 nan 8.270 nan 0.000 0.473 25 F N -1.633 118.328 119.950 0.018 0.000 2.752 25 F HA 0.228 4.755 4.527 -0.000 0.000 0.310 25 F C 1.886 177.698 175.800 0.019 0.000 1.097 25 F CA -0.637 57.373 58.000 0.017 0.000 1.238 25 F CB 0.053 39.065 39.000 0.019 0.000 1.061 25 F HN -0.277 nan 8.300 nan 0.000 0.591 26 V N 1.167 121.171 119.914 0.150 0.000 2.277 26 V HA -0.356 3.764 4.120 0.000 0.000 0.255 26 V C 2.472 178.612 176.094 0.078 0.000 1.074 26 V CA 2.537 64.900 62.300 0.104 0.000 1.058 26 V CB -1.166 30.694 31.823 0.061 0.000 0.656 26 V HN 0.559 nan 8.190 nan 0.000 0.449 27 G N -0.563 108.273 108.800 0.061 0.000 2.459 27 G HA2 -0.029 3.931 3.960 0.000 0.000 0.213 27 G HA3 -0.029 3.931 3.960 0.000 0.000 0.213 27 G C 0.763 175.699 174.900 0.060 0.000 1.155 27 G CA -0.139 44.990 45.100 0.048 0.000 0.811 27 G HN 0.405 nan 8.290 nan 0.000 0.534 28 K N 1.073 121.522 120.400 0.080 0.000 2.276 28 K HA 0.246 4.566 4.320 0.000 0.000 0.259 28 K C -0.156 176.495 176.600 0.086 0.000 1.001 28 K CA 0.064 56.404 56.287 0.089 0.000 0.927 28 K CB 0.117 32.690 32.500 0.121 0.000 0.969 28 K HN -0.052 nan 8.250 nan 0.000 0.490 29 T N 1.571 116.163 114.554 0.064 0.000 2.882 29 T HA 0.374 4.724 4.350 0.000 0.000 0.287 29 T C -0.486 174.228 174.700 0.024 0.000 0.992 29 T CA -0.522 61.603 62.100 0.041 0.000 1.076 29 T CB 0.486 69.374 68.868 0.034 0.000 0.961 29 T HN 0.149 nan 8.240 nan 0.000 0.490 30 L N 4.259 125.479 121.223 -0.005 0.000 2.372 30 L HA 0.472 4.812 4.340 0.000 0.000 0.273 30 L C -0.644 176.212 176.870 -0.023 0.000 0.989 30 L CA -0.449 54.363 54.840 -0.047 0.000 0.841 30 L CB 1.686 43.675 42.059 -0.117 0.000 1.225 30 L HN 0.407 nan 8.230 nan 0.000 0.414 31 V N 5.977 125.887 119.914 -0.008 0.000 2.432 31 V HA 0.370 4.490 4.120 0.000 0.000 0.271 31 V C 0.268 176.378 176.094 0.026 0.000 1.046 31 V CA -0.209 62.100 62.300 0.015 0.000 0.945 31 V CB 1.141 32.975 31.823 0.018 0.000 0.992 31 V HN 0.475 nan 8.190 nan 0.000 0.471 32 I N 5.846 126.453 120.570 0.063 0.000 2.354 32 I HA 0.395 4.565 4.170 0.000 0.000 0.286 32 I C 0.161 176.376 176.117 0.164 0.000 1.007 32 I CA -0.516 60.855 61.300 0.119 0.000 1.167 32 I CB 1.189 39.293 38.000 0.173 0.000 1.320 32 I HN 0.416 nan 8.210 nan 0.000 0.458 33 K N 7.424 127.898 120.400 0.124 0.000 2.253 33 K HA 0.247 4.567 4.320 0.000 0.000 0.277 33 K C -1.394 175.283 176.600 0.127 0.000 1.053 33 K CA -0.149 56.198 56.287 0.101 0.000 0.892 33 K CB 1.187 33.714 32.500 0.044 0.000 1.102 33 K HN 0.517 nan 8.250 nan 0.000 0.469 34 Y N 3.543 123.787 120.300 -0.094 0.000 3.203 34 Y HA 0.547 5.097 4.550 -0.000 0.000 0.326 34 Y C 0.717 176.515 175.900 -0.169 0.000 1.438 34 Y CA 0.887 58.839 58.100 -0.247 0.000 0.937 34 Y CB 0.444 38.471 38.460 -0.722 0.000 1.296 34 Y HN 0.815 nan 8.280 nan 0.000 0.766 35 G N 0.366 108.556 108.800 -1.017 0.000 2.542 35 G HA2 0.304 4.264 3.960 0.000 0.000 0.235 35 G HA3 0.304 4.264 3.960 0.000 0.000 0.235 35 G C 0.626 175.239 174.900 -0.478 0.000 1.286 35 G CA 0.528 45.248 45.100 -0.634 0.000 0.904 35 G HN 2.358 nan 8.290 nan 0.000 0.577 36 G N -0.809 107.847 108.800 -0.239 0.000 2.552 36 G HA2 -0.155 3.805 3.960 0.000 0.000 0.265 36 G HA3 -0.155 3.805 3.960 0.000 0.000 0.265 36 G C 0.607 175.377 174.900 -0.216 0.000 1.234 36 G CA 0.899 45.891 45.100 -0.179 0.000 0.944 36 G HN 1.821 nan 8.290 nan 0.000 0.568 37 N N 1.358 119.945 118.700 -0.188 0.000 2.268 37 N HA 0.301 5.041 4.740 0.000 0.000 0.204 37 N C 1.756 177.157 175.510 -0.182 0.000 1.124 37 N CA 0.915 53.867 53.050 -0.163 0.000 0.838 37 N CB 0.658 39.072 38.487 -0.123 0.000 0.994 37 N HN 0.839 nan 8.380 nan 0.000 0.489 38 A N 0.415 123.074 122.820 -0.269 0.000 2.169 38 A HA 0.127 4.447 4.320 0.000 0.000 0.212 38 A C 2.096 179.490 177.584 -0.316 0.000 1.153 38 A CA 0.278 52.162 52.037 -0.255 0.000 0.756 38 A CB -0.127 18.703 19.000 -0.282 0.000 0.813 38 A HN 0.122 nan 8.150 nan 0.000 0.471 39 M N -0.186 119.147 119.600 -0.445 0.000 2.349 39 M HA -0.108 4.372 4.480 0.000 0.000 0.266 39 M C 1.916 178.148 176.300 -0.113 0.000 1.076 39 M CA 1.346 56.437 55.300 -0.348 0.000 1.126 39 M CB -0.490 31.881 32.600 -0.382 0.000 1.392 39 M HN 0.730 nan 8.290 nan 0.000 0.440 40 E N 1.391 121.528 120.200 -0.104 0.000 2.276 40 E HA -0.258 4.092 4.350 0.000 0.000 0.226 40 E C 0.615 177.204 176.600 -0.017 0.000 1.090 40 E CA 1.848 58.216 56.400 -0.054 0.000 0.930 40 E CB -0.323 29.347 29.700 -0.050 0.000 0.791 40 E HN 0.464 nan 8.360 nan 0.000 0.467 41 S N -0.808 114.896 115.700 0.007 0.000 2.503 41 S HA 0.251 4.721 4.470 0.000 0.000 0.301 41 S C 0.584 175.210 174.600 0.044 0.000 1.087 41 S CA -0.840 57.373 58.200 0.021 0.000 1.042 41 S CB 2.178 65.391 63.200 0.022 0.000 1.043 41 S HN 0.157 nan 8.310 nan 0.000 0.489 42 E N 1.999 122.222 120.200 0.038 0.000 2.049 42 E HA -0.224 4.126 4.350 0.000 0.000 0.198 42 E C 1.686 178.323 176.600 0.061 0.000 1.007 42 E CA 1.925 58.353 56.400 0.046 0.000 0.809 42 E CB -0.433 29.288 29.700 0.035 0.000 0.749 42 E HN 0.972 nan 8.360 nan 0.000 0.450 43 E N 0.339 120.572 120.200 0.055 0.000 2.048 43 E HA -0.240 4.110 4.350 0.000 0.000 0.202 43 E C 2.219 178.866 176.600 0.078 0.000 1.021 43 E CA 1.526 57.963 56.400 0.062 0.000 0.825 43 E CB -0.253 29.476 29.700 0.048 0.000 0.756 43 E HN 0.077 nan 8.360 nan 0.000 0.454 44 L N 1.408 122.678 121.223 0.079 0.000 1.970 44 L HA -0.202 4.138 4.340 0.000 0.000 0.212 44 L C 2.466 179.420 176.870 0.140 0.000 1.071 44 L CA 2.416 57.317 54.840 0.102 0.000 0.751 44 L CB -0.743 41.374 42.059 0.096 0.000 0.889 44 L HN 0.144 nan 8.230 nan 0.000 0.432 45 K N -0.940 119.551 120.400 0.153 0.000 2.089 45 K HA -0.259 4.061 4.320 0.000 0.000 0.210 45 K C 1.910 178.575 176.600 0.108 0.000 1.048 45 K CA 1.767 58.165 56.287 0.185 0.000 0.926 45 K CB -0.294 32.300 32.500 0.156 0.000 0.714 45 K HN 0.456 nan 8.250 nan 0.000 0.448 46 A N 0.390 123.259 122.820 0.081 0.000 1.930 46 A HA -0.027 4.293 4.320 0.000 0.000 0.217 46 A C 2.376 180.000 177.584 0.068 0.000 1.175 46 A CA 1.692 53.750 52.037 0.035 0.000 0.627 46 A CB -1.110 17.949 19.000 0.099 0.000 0.815 46 A HN 0.562 nan 8.150 nan 0.000 0.443 47 G N -1.183 107.688 108.800 0.118 0.000 2.432 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 47 G C 1.420 176.353 174.900 0.055 0.000 1.135 47 G CA 1.129 46.296 45.100 0.111 0.000 0.767 47 G HN 0.540 nan 8.290 nan 0.000 0.550 48 F N 2.346 122.226 119.950 -0.117 0.000 2.084 48 F HA 0.107 4.634 4.527 -0.000 0.000 0.296 48 F C 2.771 178.428 175.800 -0.237 0.000 1.111 48 F CA 1.448 59.302 58.000 -0.242 0.000 1.224 48 F CB -0.414 38.252 39.000 -0.557 0.000 0.991 48 F HN 0.220 nan 8.300 nan 0.000 0.471 49 A N 1.272 124.011 122.820 -0.136 0.000 1.873 49 A HA -0.278 4.042 4.320 0.000 0.000 0.218 49 A C 2.483 179.897 177.584 -0.285 0.000 1.193 49 A CA 2.095 53.975 52.037 -0.260 0.000 0.629 49 A CB -1.148 17.680 19.000 -0.288 0.000 0.826 49 A HN 0.502 nan 8.150 nan 0.000 0.447 50 R N -0.457 119.969 120.500 -0.123 0.000 2.083 50 R HA -0.183 4.157 4.340 0.000 0.000 0.237 50 R C 1.495 177.760 176.300 -0.059 0.000 1.137 50 R CA 1.953 58.133 56.100 0.133 0.000 0.951 50 R CB -0.607 29.928 30.300 0.392 0.000 0.851 50 R HN 0.531 nan 8.270 nan 0.000 0.434 51 D N -0.039 120.270 120.400 -0.152 0.000 2.271 51 D HA -0.141 4.500 4.640 0.000 0.000 0.207 51 D C 1.784 177.905 176.300 -0.300 0.000 0.983 51 D CA 0.900 54.775 54.000 -0.207 0.000 0.878 51 D CB 0.069 40.712 40.800 -0.263 0.000 0.920 51 D HN 0.141 nan 8.370 nan 0.000 0.479 52 V N 0.290 119.951 119.914 -0.421 0.000 2.446 52 V HA -0.145 3.975 4.120 0.000 0.000 0.244 52 V C 2.559 178.540 176.094 -0.188 0.000 1.039 52 V CA 0.635 62.704 62.300 -0.385 0.000 1.045 52 V CB 0.092 31.602 31.823 -0.522 0.000 0.681 52 V HN 0.019 nan 8.190 nan 0.000 0.459 53 V N -0.167 119.669 119.914 -0.130 0.000 2.469 53 V HA -0.271 3.849 4.120 0.000 0.000 0.251 53 V C 2.330 178.404 176.094 -0.033 0.000 1.064 53 V CA 1.939 64.206 62.300 -0.056 0.000 1.066 53 V CB -0.545 31.277 31.823 -0.002 0.000 0.667 53 V HN 0.440 nan 8.190 nan 0.000 0.461 54 L N -0.707 120.497 121.223 -0.031 0.000 1.976 54 L HA -0.170 4.170 4.340 0.000 0.000 0.209 54 L C 2.402 179.289 176.870 0.027 0.000 1.071 54 L CA 2.086 56.935 54.840 0.016 0.000 0.746 54 L CB -0.372 41.713 42.059 0.042 0.000 0.890 54 L HN 0.217 nan 8.230 nan 0.000 0.432 55 M N -1.201 118.386 119.600 -0.021 0.000 2.337 55 M HA -0.228 4.252 4.480 0.000 0.000 0.261 55 M C 1.996 178.298 176.300 0.004 0.000 1.067 55 M CA 1.362 56.653 55.300 -0.014 0.000 1.074 55 M CB -0.245 32.296 32.600 -0.098 0.000 1.395 55 M HN 0.027 nan 8.290 nan 0.000 0.431 56 K N 0.603 120.993 120.400 -0.016 0.000 2.211 56 K HA 0.158 4.478 4.320 0.000 0.000 0.201 56 K C 1.761 178.361 176.600 -0.000 0.000 1.052 56 K CA 1.170 57.450 56.287 -0.012 0.000 0.973 56 K CB -0.275 32.206 32.500 -0.032 0.000 0.766 56 K HN 0.198 nan 8.250 nan 0.000 0.466 57 A N -0.002 122.822 122.820 0.007 0.000 2.014 57 A HA -0.006 4.314 4.320 0.000 0.000 0.218 57 A C 1.727 179.326 177.584 0.025 0.000 1.163 57 A CA 1.188 53.231 52.037 0.009 0.000 0.652 57 A CB -0.259 18.747 19.000 0.010 0.000 0.808 57 A HN 0.066 nan 8.150 nan 0.000 0.449 58 V N -0.112 119.832 119.914 0.050 0.000 3.636 58 V HA 0.235 4.355 4.120 0.000 0.000 0.279 58 V C 1.514 177.651 176.094 0.071 0.000 1.263 58 V CA 0.779 63.124 62.300 0.074 0.000 1.182 58 V CB -1.213 30.693 31.823 0.138 0.000 0.955 58 V HN 0.991 nan 8.190 nan 0.000 0.443 59 G N 1.139 109.967 108.800 0.047 0.000 2.272 59 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 59 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 59 G C -0.222 174.716 174.900 0.062 0.000 1.067 59 G CA 0.347 45.474 45.100 0.044 0.000 0.902 59 G HN 0.496 nan 8.290 nan 0.000 0.500 60 I N -0.264 120.342 120.570 0.058 0.000 2.603 60 I HA 0.401 4.571 4.170 0.000 0.000 0.300 60 I C -0.457 175.679 176.117 0.031 0.000 1.017 60 I CA -1.232 60.108 61.300 0.066 0.000 1.098 60 I CB 1.820 39.855 38.000 0.059 0.000 1.279 60 I HN -0.022 nan 8.210 nan 0.000 0.437 61 N N 5.735 124.454 118.700 0.032 0.000 2.621 61 N HA 0.383 5.123 4.740 0.000 0.000 0.237 61 N C -2.651 172.865 175.510 0.009 0.000 0.997 61 N CA -1.551 51.513 53.050 0.022 0.000 0.918 61 N CB 1.220 39.727 38.487 0.034 0.000 1.122 61 N HN 0.150 nan 8.380 nan 0.000 0.510 62 P HA 0.286 nan 4.420 nan 0.000 0.282 62 P C -0.630 176.682 177.300 0.019 0.000 1.249 62 P CA -0.389 62.704 63.100 -0.011 0.000 0.806 62 P CB 1.385 33.058 31.700 -0.046 0.000 0.984 63 V N 3.826 123.758 119.914 0.030 0.000 2.445 63 V HA 0.159 4.279 4.120 0.000 0.000 0.283 63 V C -0.204 175.933 176.094 0.070 0.000 1.014 63 V CA -0.665 61.664 62.300 0.049 0.000 0.852 63 V CB 1.860 33.707 31.823 0.039 0.000 1.021 63 V HN 0.216 nan 8.190 nan 0.000 0.435 64 V N 5.471 125.447 119.914 0.103 0.000 2.461 64 V HA 0.432 4.552 4.120 0.000 0.000 0.275 64 V C 0.089 176.264 176.094 0.134 0.000 1.047 64 V CA -0.370 62.027 62.300 0.163 0.000 0.955 64 V CB 1.499 33.461 31.823 0.232 0.000 0.988 64 V HN 0.546 nan 8.190 nan 0.000 0.471 65 V N 5.589 125.570 119.914 0.112 0.000 2.487 65 V HA 0.529 4.649 4.120 0.000 0.000 0.298 65 V C -0.385 175.742 176.094 0.055 0.000 1.028 65 V CA -0.580 61.731 62.300 0.018 0.000 0.860 65 V CB 1.631 33.451 31.823 -0.006 0.000 0.991 65 V HN 1.174 nan 8.190 nan 0.000 0.427 66 H N 2.334 121.433 119.070 0.049 0.000 2.797 66 H HA 0.947 5.503 4.556 0.000 0.000 0.362 66 H C 0.090 175.414 175.328 -0.005 0.000 1.183 66 H CA -0.202 55.862 56.048 0.027 0.000 1.197 66 H CB 1.952 31.747 29.762 0.054 0.000 1.835 66 H HN 0.667 nan 8.280 nan 0.000 0.567 67 G N -1.136 107.762 108.800 0.164 0.000 3.135 67 G HA2 0.638 4.598 3.960 0.000 0.000 0.159 67 G HA3 0.638 4.598 3.960 0.000 0.000 0.159 67 G C -0.579 174.408 174.900 0.146 0.000 1.244 67 G CA -0.822 44.336 45.100 0.098 0.000 0.965 67 G HN 0.979 nan 8.290 nan 0.000 0.599 68 G N -2.755 106.079 108.800 0.057 0.000 2.698 68 G HA2 0.620 4.580 3.960 0.000 0.000 0.293 68 G HA3 0.620 4.580 3.960 0.000 0.000 0.293 68 G C -0.164 174.746 174.900 0.017 0.000 1.437 68 G CA 0.582 45.704 45.100 0.038 0.000 0.852 68 G HN 1.491 nan 8.290 nan 0.000 0.499 69 G N -0.312 108.487 108.800 -0.002 0.000 2.861 69 G HA2 0.411 4.371 3.960 0.000 0.000 0.140 69 G HA3 0.411 4.371 3.960 0.000 0.000 0.140 69 G C -1.223 173.677 174.900 -0.001 0.000 1.440 69 G CA 0.467 45.563 45.100 -0.007 0.000 0.907 69 G HN 0.514 nan 8.290 nan 0.000 0.686 70 P HA -0.121 nan 4.420 nan 0.000 0.213 70 P C 1.787 179.086 177.300 -0.002 0.000 1.176 70 P CA 1.767 64.858 63.100 -0.015 0.000 0.919 70 P CB -0.064 31.620 31.700 -0.028 0.000 0.791 71 Q N -1.157 118.641 119.800 -0.003 0.000 2.226 71 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 71 Q C 2.210 178.220 176.000 0.015 0.000 0.975 71 Q CA 1.050 56.855 55.803 0.004 0.000 0.866 71 Q CB -0.565 28.172 28.738 -0.001 0.000 0.915 71 Q HN 0.364 nan 8.270 nan 0.000 0.440 72 I N 0.427 121.012 120.570 0.026 0.000 3.059 72 I HA -0.061 4.109 4.170 0.000 0.000 0.270 72 I C 1.991 178.134 176.117 0.043 0.000 1.238 72 I CA 0.364 61.686 61.300 0.037 0.000 1.478 72 I CB 0.034 38.065 38.000 0.053 0.000 1.097 72 I HN 0.179 nan 8.210 nan 0.000 0.455 73 G N 0.353 109.177 108.800 0.041 0.000 2.425 73 G HA2 -0.176 3.784 3.960 0.000 0.000 0.213 73 G HA3 -0.176 3.784 3.960 0.000 0.000 0.213 73 G C 1.222 176.139 174.900 0.029 0.000 1.201 73 G CA 0.626 45.752 45.100 0.044 0.000 0.799 73 G HN 0.282 nan 8.290 nan 0.000 0.534 74 D N 0.639 121.049 120.400 0.018 0.000 2.123 74 D HA -0.118 4.522 4.640 0.000 0.000 0.196 74 D C 2.355 178.663 176.300 0.012 0.000 0.992 74 D CA 0.725 54.733 54.000 0.013 0.000 0.833 74 D CB -0.232 40.572 40.800 0.007 0.000 0.954 74 D HN 0.241 nan 8.370 nan 0.000 0.455 75 L N 0.417 121.648 121.223 0.013 0.000 2.217 75 L HA -0.041 4.299 4.340 0.000 0.000 0.211 75 L C 1.989 178.866 176.870 0.010 0.000 1.107 75 L CA 0.823 55.669 54.840 0.010 0.000 0.783 75 L CB -0.239 41.825 42.059 0.008 0.000 0.919 75 L HN -0.078 nan 8.230 nan 0.000 0.442 76 L N -0.659 120.573 121.223 0.016 0.000 2.240 76 L HA -0.079 4.261 4.340 0.000 0.000 0.211 76 L C 2.381 179.261 176.870 0.017 0.000 1.106 76 L CA 1.376 56.225 54.840 0.016 0.000 0.793 76 L CB -0.863 41.212 42.059 0.026 0.000 0.927 76 L HN 0.241 nan 8.230 nan 0.000 0.446 77 K N -0.183 120.228 120.400 0.019 0.000 2.005 77 K HA -0.085 4.235 4.320 0.000 0.000 0.206 77 K C 2.200 178.806 176.600 0.011 0.000 1.044 77 K CA 0.995 57.292 56.287 0.017 0.000 0.942 77 K CB -0.094 32.416 32.500 0.017 0.000 0.727 77 K HN 0.174 nan 8.250 nan 0.000 0.439 78 R N 0.423 120.928 120.500 0.009 0.000 2.103 78 R HA -0.104 4.236 4.340 0.000 0.000 0.242 78 R C 2.159 178.462 176.300 0.004 0.000 1.142 78 R CA 1.414 57.517 56.100 0.006 0.000 0.960 78 R CB -0.293 30.010 30.300 0.005 0.000 0.858 78 R HN 0.198 nan 8.270 nan 0.000 0.439 79 L N 0.196 121.421 121.223 0.003 0.000 2.612 79 L HA 0.082 4.422 4.340 0.000 0.000 0.230 79 L C 0.577 177.447 176.870 0.001 0.000 1.140 79 L CA 0.103 54.944 54.840 0.000 0.000 0.896 79 L CB 0.319 42.377 42.059 -0.003 0.000 1.065 79 L HN 0.067 nan 8.230 nan 0.000 0.447 80 S N -1.086 114.617 115.700 0.004 0.000 3.228 80 S HA -0.197 4.273 4.470 0.000 0.000 0.282 80 S C 1.259 175.863 174.600 0.006 0.000 1.286 80 S CA 0.812 59.015 58.200 0.005 0.000 1.066 80 S CB -1.489 61.712 63.200 0.002 0.000 1.277 80 S HN 0.409 nan 8.310 nan 0.000 0.661 81 I N 1.033 121.607 120.570 0.007 0.000 2.133 81 I HA -0.027 4.143 4.170 0.000 0.000 0.238 81 I C 1.104 177.231 176.117 0.017 0.000 1.074 81 I CA 1.509 62.812 61.300 0.006 0.000 1.342 81 I CB -0.000 38.000 38.000 -0.000 0.000 1.053 81 I HN 0.596 nan 8.210 nan 0.000 0.404 82 E N 1.275 121.494 120.200 0.030 0.000 6.253 82 E HA -0.145 4.205 4.350 0.000 0.000 0.182 82 E C -0.147 176.494 176.600 0.069 0.000 1.242 82 E CA 0.328 56.758 56.400 0.051 0.000 1.417 82 E CB -0.457 29.273 29.700 0.051 0.000 0.969 82 E HN 0.425 nan 8.360 nan 0.000 0.317 83 S N 4.669 120.420 115.700 0.084 0.000 2.584 83 S HA 0.440 4.910 4.470 0.000 0.000 0.273 83 S C -0.176 174.528 174.600 0.174 0.000 1.311 83 S CA -0.609 57.645 58.200 0.089 0.000 1.034 83 S CB 1.495 64.746 63.200 0.086 0.000 0.939 83 S HN 0.529 nan 8.310 nan 0.000 0.513 84 H N 0.984 120.060 119.070 0.010 0.000 2.797 84 H HA 0.642 5.198 4.556 0.000 0.000 0.372 84 H C -1.862 173.470 175.328 0.007 0.000 1.168 84 H CA -0.834 55.262 56.048 0.081 0.000 1.163 84 H CB 1.480 31.258 29.762 0.026 0.000 1.778 84 H HN 0.675 nan 8.280 nan 0.000 0.551 85 F N 2.109 121.947 119.950 -0.187 0.000 2.578 85 F HA 0.447 4.974 4.527 0.000 0.000 0.311 85 F C -0.776 175.021 175.800 -0.006 0.000 1.094 85 F CA -0.605 57.373 58.000 -0.038 0.000 0.923 85 F CB 1.606 40.568 39.000 -0.062 0.000 1.230 85 F HN 0.285 nan 8.300 nan 0.000 0.450 86 I N 2.296 123.010 120.570 0.240 0.000 2.607 86 I HA 0.295 4.465 4.170 0.000 0.000 0.290 86 I C -1.030 175.176 176.117 0.149 0.000 1.129 86 I CA -0.895 60.507 61.300 0.171 0.000 1.042 86 I CB 1.878 39.964 38.000 0.142 0.000 1.242 86 I HN 0.515 nan 8.210 nan 0.000 0.421 87 D N 5.459 125.935 120.400 0.127 0.000 2.755 87 D HA -0.205 4.435 4.640 0.000 0.000 0.227 87 D C 1.288 177.653 176.300 0.109 0.000 1.211 87 D CA 1.638 55.702 54.000 0.106 0.000 0.663 87 D CB -0.840 40.006 40.800 0.077 0.000 0.983 87 D HN 1.202 nan 8.370 nan 0.000 0.407 88 G N -0.862 108.023 108.800 0.142 0.000 2.189 88 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 88 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 88 G C 0.316 175.348 174.900 0.220 0.000 0.975 88 G CA 0.752 45.940 45.100 0.146 0.000 0.644 88 G HN 0.479 nan 8.290 nan 0.000 0.537 89 M N 0.590 120.313 119.600 0.206 0.000 2.190 89 M HA 0.404 4.884 4.480 0.000 0.000 0.312 89 M C 0.489 176.763 176.300 -0.043 0.000 0.990 89 M CA -0.864 54.498 55.300 0.103 0.000 0.927 89 M CB 1.895 34.521 32.600 0.044 0.000 1.571 89 M HN 0.363 nan 8.290 nan 0.000 0.427 90 R N 2.025 122.282 120.500 -0.404 0.000 2.490 90 R HA 0.439 4.779 4.340 0.000 0.000 0.280 90 R C -1.042 175.054 176.300 -0.340 0.000 1.077 90 R CA -0.645 54.925 56.100 -0.883 0.000 1.065 90 R CB 0.401 29.779 30.300 -1.536 0.000 1.003 90 R HN 0.464 nan 8.270 nan 0.000 0.470 91 V N 4.054 123.838 119.914 -0.217 0.000 2.381 91 V HA 0.069 4.189 4.120 0.000 0.000 0.257 91 V C -0.025 176.020 176.094 -0.080 0.000 1.057 91 V CA -0.046 62.212 62.300 -0.070 0.000 1.013 91 V CB 0.486 32.310 31.823 0.003 0.000 1.069 91 V HN 0.858 nan 8.190 nan 0.000 0.484 92 T N 4.832 119.357 114.554 -0.047 0.000 2.733 92 T HA 0.376 4.726 4.350 0.000 0.000 0.294 92 T C -0.127 174.557 174.700 -0.026 0.000 0.956 92 T CA -0.757 61.319 62.100 -0.041 0.000 0.987 92 T CB 0.689 69.552 68.868 -0.008 0.000 0.920 92 T HN 0.778 nan 8.240 nan 0.000 0.470 93 D N 2.369 122.723 120.400 -0.076 0.000 2.549 93 D HA 0.501 5.141 4.640 0.000 0.000 0.270 93 D C 1.495 177.644 176.300 -0.253 0.000 1.181 93 D CA -0.934 52.990 54.000 -0.126 0.000 1.070 93 D CB 0.473 41.226 40.800 -0.077 0.000 1.154 93 D HN 0.379 nan 8.370 nan 0.000 0.602 94 A N 0.401 123.031 122.820 -0.316 0.000 1.859 94 A HA -0.165 4.155 4.320 0.000 0.000 0.218 94 A C 2.168 179.651 177.584 -0.168 0.000 1.209 94 A CA 3.399 55.261 52.037 -0.292 0.000 0.639 94 A CB -1.495 17.382 19.000 -0.204 0.000 0.835 94 A HN 0.715 nan 8.150 nan 0.000 0.450 95 A N -1.600 121.152 122.820 -0.112 0.000 2.070 95 A HA -0.027 4.293 4.320 0.000 0.000 0.220 95 A C 2.200 179.743 177.584 -0.069 0.000 1.159 95 A CA 2.227 54.219 52.037 -0.075 0.000 0.656 95 A CB -1.069 17.899 19.000 -0.053 0.000 0.800 95 A HN 0.523 nan 8.150 nan 0.000 0.453 96 T N -0.719 113.785 114.554 -0.083 0.000 2.896 96 T HA -0.084 4.266 4.350 0.000 0.000 0.263 96 T C 1.882 176.540 174.700 -0.069 0.000 1.050 96 T CA 1.617 63.677 62.100 -0.067 0.000 1.140 96 T CB -0.199 68.628 68.868 -0.070 0.000 0.877 96 T HN 0.448 nan 8.240 nan 0.000 0.457 97 M N 2.150 121.688 119.600 -0.104 0.000 2.156 97 M HA 0.000 4.480 4.480 0.000 0.000 0.264 97 M C 1.103 177.367 176.300 -0.060 0.000 1.067 97 M CA 1.522 56.770 55.300 -0.086 0.000 1.131 97 M CB -0.643 31.864 32.600 -0.155 0.000 1.368 97 M HN -0.053 nan 8.290 nan 0.000 0.416 98 D N -0.651 119.705 120.400 -0.072 0.000 2.178 98 D HA -0.116 4.524 4.640 0.000 0.000 0.201 98 D C 2.044 178.326 176.300 -0.029 0.000 0.980 98 D CA 1.324 55.295 54.000 -0.048 0.000 0.842 98 D CB -0.217 40.552 40.800 -0.052 0.000 0.948 98 D HN 0.274 nan 8.370 nan 0.000 0.472 99 V N -0.019 119.877 119.914 -0.029 0.000 2.407 99 V HA -0.144 3.976 4.120 0.000 0.000 0.245 99 V C 2.455 178.546 176.094 -0.005 0.000 1.041 99 V CA 0.787 63.078 62.300 -0.015 0.000 1.040 99 V CB -0.306 31.508 31.823 -0.015 0.000 0.671 99 V HN 0.082 nan 8.190 nan 0.000 0.455 100 V N -0.112 119.797 119.914 -0.008 0.000 2.261 100 V HA -0.284 3.836 4.120 0.000 0.000 0.246 100 V C 2.550 178.653 176.094 0.015 0.000 1.047 100 V CA 2.298 64.601 62.300 0.005 0.000 1.015 100 V CB -0.530 31.292 31.823 -0.002 0.000 0.642 100 V HN 0.602 nan 8.190 nan 0.000 0.446 101 E N -0.613 119.592 120.200 0.007 0.000 2.118 101 E HA -0.295 4.055 4.350 0.000 0.000 0.195 101 E C 2.180 178.791 176.600 0.017 0.000 0.992 101 E CA 1.979 58.387 56.400 0.013 0.000 0.804 101 E CB -0.092 29.610 29.700 0.002 0.000 0.741 101 E HN 0.597 nan 8.360 nan 0.000 0.458 102 M N -0.208 119.398 119.600 0.010 0.000 2.193 102 M HA -0.123 4.357 4.480 0.000 0.000 0.265 102 M C 2.031 178.343 176.300 0.019 0.000 1.071 102 M CA 0.992 56.299 55.300 0.011 0.000 1.140 102 M CB 0.225 32.827 32.600 0.003 0.000 1.369 102 M HN -0.032 nan 8.290 nan 0.000 0.423 103 V N 0.833 120.760 119.914 0.022 0.000 2.273 103 V HA -0.235 3.885 4.120 0.000 0.000 0.242 103 V C 2.338 178.460 176.094 0.047 0.000 1.035 103 V CA 1.556 63.873 62.300 0.027 0.000 1.013 103 V CB -0.693 31.144 31.823 0.024 0.000 0.652 103 V HN 0.502 nan 8.190 nan 0.000 0.452 104 L N 0.380 121.642 121.223 0.066 0.000 2.079 104 L HA -0.140 4.200 4.340 0.000 0.000 0.210 104 L C 2.433 179.394 176.870 0.151 0.000 1.081 104 L CA 1.821 56.737 54.840 0.126 0.000 0.752 104 L CB -0.874 41.249 42.059 0.107 0.000 0.896 104 L HN 0.518 nan 8.230 nan 0.000 0.433 105 G N -1.402 107.450 108.800 0.088 0.000 2.441 105 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 105 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 105 G C 1.430 176.366 174.900 0.060 0.000 1.164 105 G CA 0.597 45.744 45.100 0.079 0.000 0.811 105 G HN 0.457 nan 8.290 nan 0.000 0.535 106 G N -0.749 108.075 108.800 0.040 0.000 3.020 106 G HA2 0.284 4.244 3.960 0.000 0.000 0.217 106 G HA3 0.284 4.244 3.960 0.000 0.000 0.217 106 G C 1.221 176.132 174.900 0.018 0.000 1.144 106 G CA 0.892 46.008 45.100 0.026 0.000 0.760 106 G HN 0.494 nan 8.290 nan 0.000 0.548 107 Q N -0.644 119.166 119.800 0.017 0.000 2.563 107 Q HA 0.196 4.536 4.340 0.000 0.000 0.186 107 Q C 2.322 178.309 176.000 -0.021 0.000 0.805 107 Q CA 0.436 56.240 55.803 0.002 0.000 0.828 107 Q CB -0.120 28.620 28.738 0.003 0.000 1.157 107 Q HN -0.010 nan 8.270 nan 0.000 0.619 108 V N 2.780 122.676 119.914 -0.030 0.000 2.215 108 V HA -0.371 3.749 4.120 0.000 0.000 0.249 108 V C 2.421 178.378 176.094 -0.228 0.000 1.054 108 V CA 2.352 64.584 62.300 -0.113 0.000 1.012 108 V CB -1.171 30.596 31.823 -0.094 0.000 0.639 108 V HN 0.644 nan 8.190 nan 0.000 0.448 109 N N 0.426 119.006 118.700 -0.200 0.000 2.037 109 N HA -0.249 4.491 4.740 0.000 0.000 0.196 109 N C 1.741 177.233 175.510 -0.031 0.000 1.034 109 N CA 1.909 54.895 53.050 -0.107 0.000 0.861 109 N CB -0.209 38.458 38.487 0.301 0.000 1.039 109 N HN 0.383 nan 8.380 nan 0.000 0.427 110 K N 0.597 120.997 120.400 0.001 0.000 2.365 110 K HA -0.112 4.208 4.320 0.000 0.000 0.199 110 K C 1.385 177.981 176.600 -0.007 0.000 1.045 110 K CA 1.043 57.336 56.287 0.010 0.000 0.962 110 K CB -0.324 32.186 32.500 0.016 0.000 0.759 110 K HN 0.550 nan 8.250 nan 0.000 0.469 111 D N 0.579 120.960 120.400 -0.033 0.000 2.183 111 D HA -0.060 4.580 4.640 0.000 0.000 0.205 111 D C 1.840 178.119 176.300 -0.035 0.000 0.962 111 D CA 0.545 54.527 54.000 -0.030 0.000 0.849 111 D CB -0.040 40.739 40.800 -0.034 0.000 0.978 111 D HN 0.086 nan 8.370 nan 0.000 0.488 112 I N 0.190 120.723 120.570 -0.062 0.000 2.179 112 I HA -0.204 3.966 4.170 0.000 0.000 0.242 112 I C 2.441 178.551 176.117 -0.010 0.000 1.088 112 I CA 0.561 61.838 61.300 -0.038 0.000 1.357 112 I CB -0.204 37.761 38.000 -0.059 0.000 1.051 112 I HN 0.006 nan 8.210 nan 0.000 0.409 113 V N 1.331 121.248 119.914 0.005 0.000 2.469 113 V HA -0.313 3.807 4.120 0.000 0.000 0.251 113 V C 2.170 178.271 176.094 0.012 0.000 1.064 113 V CA 2.283 64.599 62.300 0.026 0.000 1.066 113 V CB -0.803 31.046 31.823 0.043 0.000 0.667 113 V HN 0.490 nan 8.190 nan 0.000 0.461 114 N N -0.567 118.135 118.700 0.003 0.000 2.396 114 N HA -0.046 4.694 4.740 0.000 0.000 0.180 114 N C 1.541 177.044 175.510 -0.013 0.000 1.028 114 N CA 1.034 54.086 53.050 0.005 0.000 0.893 114 N CB -0.084 38.407 38.487 0.007 0.000 0.967 114 N HN 0.462 nan 8.380 nan 0.000 0.440 115 L N -0.289 120.906 121.223 -0.047 0.000 2.034 115 L HA 0.033 4.373 4.340 0.000 0.000 0.203 115 L C 1.976 178.723 176.870 -0.205 0.000 1.074 115 L CA 0.722 55.484 54.840 -0.130 0.000 0.748 115 L CB -0.345 41.631 42.059 -0.139 0.000 0.905 115 L HN 0.131 nan 8.230 nan 0.000 0.439 116 I N 0.278 120.768 120.570 -0.133 0.000 2.399 116 I HA -0.327 3.843 4.170 0.000 0.000 0.254 116 I C 1.781 177.876 176.117 -0.037 0.000 1.146 116 I CA 1.585 62.820 61.300 -0.108 0.000 1.412 116 I CB -0.412 37.559 38.000 -0.048 0.000 1.076 116 I HN 0.377 nan 8.210 nan 0.000 0.432 117 N N 0.109 118.805 118.700 -0.007 0.000 2.333 117 N HA -0.040 4.700 4.740 0.000 0.000 0.178 117 N C 1.837 177.382 175.510 0.057 0.000 1.018 117 N CA 0.342 53.410 53.050 0.028 0.000 0.882 117 N CB 0.046 38.555 38.487 0.036 0.000 0.984 117 N HN 0.219 nan 8.380 nan 0.000 0.434 118 R N 0.153 120.699 120.500 0.077 0.000 2.189 118 R HA 0.004 4.344 4.340 0.000 0.000 0.223 118 R C 0.620 177.087 176.300 0.280 0.000 1.092 118 R CA 0.870 57.067 56.100 0.161 0.000 0.989 118 R CB -0.063 30.352 30.300 0.192 0.000 0.876 118 R HN 0.513 nan 8.270 nan 0.000 0.457 119 H N -1.461 117.604 119.070 -0.008 0.000 2.519 119 H HA 0.198 4.754 4.556 0.000 0.000 0.289 119 H C 1.020 176.335 175.328 -0.022 0.000 1.040 119 H CA -0.018 56.020 56.048 -0.016 0.000 1.165 119 H CB 0.958 30.706 29.762 -0.024 0.000 1.462 119 H HN 0.461 nan 8.280 nan 0.000 0.555 120 G N 0.538 109.392 108.800 0.091 0.000 2.475 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.209 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.209 120 G C 0.909 175.811 174.900 0.003 0.000 1.127 120 G CA -0.310 44.810 45.100 0.033 0.000 0.681 120 G HN 0.614 nan 8.290 nan 0.000 0.517 121 G N 0.091 108.891 108.800 -0.000 0.000 2.683 121 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 121 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 121 G C -0.059 174.826 174.900 -0.025 0.000 1.238 121 G CA 0.978 46.060 45.100 -0.031 0.000 0.934 121 G HN 1.107 nan 8.290 nan 0.000 0.534 122 S N -0.554 115.119 115.700 -0.045 0.000 2.659 122 S HA 0.650 5.120 4.470 0.000 0.000 0.312 122 S C -0.022 174.665 174.600 0.145 0.000 1.114 122 S CA -0.247 57.965 58.200 0.021 0.000 1.063 122 S CB 1.383 64.513 63.200 -0.116 0.000 0.996 122 S HN 1.028 nan 8.310 nan 0.000 0.478 123 A N 3.642 126.555 122.820 0.155 0.000 2.355 123 A HA 0.847 5.167 4.320 0.000 0.000 0.324 123 A C -0.845 176.830 177.584 0.152 0.000 1.117 123 A CA -0.657 51.476 52.037 0.159 0.000 0.785 123 A CB 0.610 19.665 19.000 0.093 0.000 1.254 123 A HN 0.653 nan 8.150 nan 0.000 0.453 124 I N 2.138 122.782 120.570 0.124 0.000 2.362 124 I HA 0.359 4.529 4.170 0.000 0.000 0.289 124 I C 0.858 177.009 176.117 0.056 0.000 0.994 124 I CA -0.470 60.863 61.300 0.055 0.000 1.158 124 I CB 0.675 38.660 38.000 -0.025 0.000 1.315 124 I HN 0.728 nan 8.210 nan 0.000 0.451 125 G N 7.461 116.292 108.800 0.053 0.000 2.349 125 G HA2 0.577 4.537 3.960 0.000 0.000 0.281 125 G HA3 0.577 4.537 3.960 0.000 0.000 0.281 125 G C -0.414 174.517 174.900 0.052 0.000 1.182 125 G CA -0.246 44.896 45.100 0.070 0.000 0.899 125 G HN 0.500 nan 8.290 nan 0.000 0.455 126 L N 1.451 122.709 121.223 0.059 0.000 2.327 126 L HA 0.750 5.090 4.340 0.000 0.000 0.258 126 L C 0.346 177.235 176.870 0.032 0.000 1.024 126 L CA -1.072 53.788 54.840 0.034 0.000 0.825 126 L CB 2.763 44.833 42.059 0.019 0.000 1.386 126 L HN 0.681 nan 8.230 nan 0.000 0.417 127 T N -3.582 110.984 114.554 0.019 0.000 2.887 127 T HA 0.364 4.714 4.350 0.000 0.000 0.292 127 T C 0.902 175.607 174.700 0.009 0.000 1.087 127 T CA -0.080 62.027 62.100 0.012 0.000 1.009 127 T CB 1.637 70.517 68.868 0.019 0.000 1.203 127 T HN 0.693 nan 8.240 nan 0.000 0.518 128 G N -0.104 108.702 108.800 0.010 0.000 2.516 128 G HA2 -0.157 3.803 3.960 0.000 0.000 0.221 128 G HA3 -0.157 3.803 3.960 0.000 0.000 0.221 128 G C 1.181 176.092 174.900 0.019 0.000 1.107 128 G CA 0.567 45.677 45.100 0.016 0.000 0.747 128 G HN 0.758 nan 8.290 nan 0.000 0.567 129 K N 0.089 120.499 120.400 0.016 0.000 2.314 129 K HA 0.043 4.363 4.320 0.000 0.000 0.198 129 K C -0.022 176.582 176.600 0.007 0.000 1.045 129 K CA 0.017 56.312 56.287 0.013 0.000 0.988 129 K CB 0.306 32.812 32.500 0.010 0.000 0.783 129 K HN 0.183 nan 8.250 nan 0.000 0.484 130 D N 1.420 121.823 120.400 0.005 0.000 2.346 130 D HA 0.062 4.702 4.640 0.000 0.000 0.260 130 D C 0.216 176.515 176.300 -0.002 0.000 1.252 130 D CA 0.417 54.416 54.000 -0.001 0.000 0.895 130 D CB 1.069 41.867 40.800 -0.004 0.000 1.097 130 D HN 0.222 nan 8.370 nan 0.000 0.489 131 A N 4.265 127.083 122.820 -0.003 0.000 2.783 131 A HA -0.312 4.008 4.320 0.000 0.000 0.292 131 A C 0.791 178.376 177.584 0.002 0.000 1.495 131 A CA 1.160 53.195 52.037 -0.002 0.000 0.787 131 A CB -2.010 16.986 19.000 -0.007 0.000 1.017 131 A HN 0.780 nan 8.150 nan 0.000 0.516 132 E N -3.267 116.937 120.200 0.006 0.000 2.328 132 E HA -0.326 4.024 4.350 0.000 0.000 0.233 132 E C 0.686 177.293 176.600 0.011 0.000 1.219 132 E CA 0.584 56.991 56.400 0.012 0.000 0.717 132 E CB -1.748 27.960 29.700 0.013 0.000 1.210 132 E HN 1.292 nan 8.360 nan 0.000 0.381 133 L N -0.033 121.196 121.223 0.009 0.000 2.043 133 L HA -0.089 4.251 4.340 0.000 0.000 0.212 133 L C 0.873 177.748 176.870 0.008 0.000 1.075 133 L CA 2.101 56.945 54.840 0.007 0.000 0.752 133 L CB 0.145 42.207 42.059 0.005 0.000 0.891 133 L HN 0.318 nan 8.230 nan 0.000 0.432 134 I N 0.412 120.990 120.570 0.013 0.000 2.420 134 I HA 0.304 4.474 4.170 0.000 0.000 0.282 134 I C 0.027 176.160 176.117 0.025 0.000 1.019 134 I CA -0.195 61.113 61.300 0.013 0.000 1.130 134 I CB 1.215 39.221 38.000 0.010 0.000 1.262 134 I HN -0.027 nan 8.210 nan 0.000 0.454 135 R N 4.380 124.891 120.500 0.018 0.000 2.410 135 R HA 0.872 5.212 4.340 0.000 0.000 0.288 135 R C -0.530 175.780 176.300 0.016 0.000 1.051 135 R CA -0.530 55.587 56.100 0.028 0.000 1.021 135 R CB 1.575 31.886 30.300 0.018 0.000 1.032 135 R HN 0.709 nan 8.270 nan 0.000 0.481 136 A N 2.351 125.196 122.820 0.042 0.000 2.594 136 A HA 0.493 4.813 4.320 0.000 0.000 0.295 136 A C -1.329 176.179 177.584 -0.127 0.000 1.071 136 A CA -1.029 50.970 52.037 -0.063 0.000 0.685 136 A CB 1.522 20.471 19.000 -0.086 0.000 1.285 136 A HN 0.753 nan 8.150 nan 0.000 0.405 137 K N 0.846 121.032 120.400 -0.355 0.000 2.313 137 K HA 0.669 4.989 4.320 0.000 0.000 0.235 137 K C -0.335 175.761 176.600 -0.839 0.000 1.035 137 K CA -0.960 55.108 56.287 -0.365 0.000 0.868 137 K CB 1.478 33.887 32.500 -0.152 0.000 1.232 137 K HN 0.524 nan 8.250 nan 0.000 0.459 138 K N 1.056 121.131 120.400 -0.543 0.000 2.237 138 K HA 0.120 4.440 4.320 0.000 0.000 0.270 138 K C -0.513 175.935 176.600 -0.254 0.000 1.015 138 K CA -0.570 55.461 56.287 -0.427 0.000 0.949 138 K CB 0.613 33.097 32.500 -0.026 0.000 0.976 138 K HN 0.559 nan 8.250 nan 0.000 0.472 139 L N 2.597 123.705 121.223 -0.192 0.000 2.426 139 L HA 0.092 4.432 4.340 0.000 0.000 0.271 139 L C -0.321 176.507 176.870 -0.069 0.000 1.169 139 L CA 0.709 55.478 54.840 -0.117 0.000 0.836 139 L CB 1.061 43.071 42.059 -0.082 0.000 1.112 139 L HN 0.592 nan 8.230 nan 0.000 0.465 140 T N 5.297 119.818 114.554 -0.055 0.000 2.997 140 T HA 0.490 4.840 4.350 0.000 0.000 0.311 140 T C -0.015 174.672 174.700 -0.022 0.000 1.079 140 T CA -0.283 61.796 62.100 -0.034 0.000 0.982 140 T CB -0.323 68.526 68.868 -0.032 0.000 1.032 140 T HN 0.500 nan 8.240 nan 0.000 0.581 141 V N 0.433 120.339 119.914 -0.014 0.000 3.105 141 V HA 0.850 4.970 4.120 0.000 0.000 0.311 141 V C -0.060 176.035 176.094 0.002 0.000 1.282 141 V CA -1.098 61.200 62.300 -0.004 0.000 1.065 141 V CB 1.684 33.508 31.823 0.001 0.000 1.136 141 V HN 0.538 nan 8.190 nan 0.000 0.469 154 I N 1.335 121.908 120.570 0.005 0.000 2.382 154 I HA 0.630 4.800 4.170 0.000 0.000 0.285 154 I C -0.336 175.784 176.117 0.006 0.000 1.007 154 I CA -0.370 60.935 61.300 0.007 0.000 1.142 154 I CB 1.355 39.364 38.000 0.015 0.000 1.289 154 I HN 0.720 nan 8.210 nan 0.000 0.453 155 D N 4.694 125.095 120.400 0.002 0.000 2.600 155 D HA 0.213 4.853 4.640 0.000 0.000 0.226 155 D C 1.226 177.533 176.300 0.012 0.000 1.119 155 D CA -0.022 53.983 54.000 0.008 0.000 1.051 155 D CB 0.239 41.042 40.800 0.006 0.000 1.106 155 D HN 0.627 nan 8.370 nan 0.000 0.491 156 I N 1.286 121.867 120.570 0.018 0.000 2.916 156 I HA -0.064 4.106 4.170 0.000 0.000 0.267 156 I C 1.634 177.778 176.117 0.044 0.000 1.263 156 I CA 0.686 61.999 61.300 0.023 0.000 1.471 156 I CB -0.452 37.561 38.000 0.021 0.000 1.089 156 I HN 0.550 nan 8.210 nan 0.000 0.468 157 G N 0.634 109.474 108.800 0.067 0.000 2.512 157 G HA2 -0.311 3.649 3.960 0.000 0.000 0.240 157 G HA3 -0.311 3.649 3.960 0.000 0.000 0.240 157 G C -0.059 174.952 174.900 0.185 0.000 1.246 157 G CA -0.120 45.075 45.100 0.158 0.000 0.919 157 G HN 0.399 nan 8.290 nan 0.000 0.577 158 H N 0.034 119.133 119.070 0.048 0.000 3.663 158 H HA 0.442 4.998 4.556 -0.000 0.000 0.250 158 H C 0.680 176.115 175.328 0.179 0.000 1.363 158 H CA 0.587 56.702 56.048 0.113 0.000 1.259 158 H CB -0.559 29.215 29.762 0.020 0.000 1.435 158 H HN 0.413 nan 8.280 nan 0.000 0.692 159 V N 0.289 120.317 119.914 0.191 0.000 2.483 159 V HA 0.691 4.811 4.120 0.000 0.000 0.295 159 V C 0.959 177.059 176.094 0.010 0.000 1.035 159 V CA -0.324 62.037 62.300 0.103 0.000 0.896 159 V CB 1.792 33.635 31.823 0.034 0.000 0.986 159 V HN 0.661 nan 8.190 nan 0.000 0.447 160 G N 3.490 112.225 108.800 -0.110 0.000 2.949 160 G HA2 0.745 4.705 3.960 0.000 0.000 0.285 160 G HA3 0.745 4.705 3.960 0.000 0.000 0.285 160 G C -1.185 173.555 174.900 -0.268 0.000 1.395 160 G CA -0.628 44.226 45.100 -0.410 0.000 0.901 160 G HN 0.628 nan 8.290 nan 0.000 0.519 161 E N -1.216 118.804 120.200 -0.301 0.000 2.281 161 E HA 0.588 4.938 4.350 0.000 0.000 0.257 161 E C -1.131 175.380 176.600 -0.149 0.000 0.971 161 E CA -0.963 55.334 56.400 -0.171 0.000 0.839 161 E CB 2.355 31.978 29.700 -0.129 0.000 1.238 161 E HN 0.144 nan 8.360 nan 0.000 0.412 162 V N 1.802 121.664 119.914 -0.088 0.000 2.368 162 V HA 0.033 4.153 4.120 0.000 0.000 0.266 162 V C 0.628 176.691 176.094 -0.052 0.000 1.045 162 V CA 0.188 62.453 62.300 -0.058 0.000 0.899 162 V CB 0.917 32.719 31.823 -0.036 0.000 1.006 162 V HN 0.801 nan 8.190 nan 0.000 0.470 163 T N 3.648 118.174 114.554 -0.047 0.000 2.894 163 T HA 0.265 4.615 4.350 0.000 0.000 0.258 163 T C 0.700 175.389 174.700 -0.019 0.000 1.043 163 T CA 1.182 63.261 62.100 -0.034 0.000 1.141 163 T CB 0.210 69.061 68.868 -0.027 0.000 0.873 163 T HN 0.881 nan 8.240 nan 0.000 0.449 164 G N -0.298 108.495 108.800 -0.012 0.000 2.547 164 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 164 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 164 G C -2.068 172.831 174.900 -0.002 0.000 1.471 164 G CA -0.646 44.451 45.100 -0.006 0.000 0.798 164 G HN 0.097 nan 8.290 nan 0.000 0.504 165 V N 1.014 120.928 119.914 -0.000 0.000 2.555 165 V HA 0.452 4.572 4.120 0.000 0.000 0.302 165 V C -0.188 175.908 176.094 0.004 0.000 1.038 165 V CA -1.247 61.054 62.300 0.002 0.000 0.887 165 V CB 1.860 33.684 31.823 0.002 0.000 0.991 165 V HN 0.723 nan 8.190 nan 0.000 0.434 166 N N 3.499 122.202 118.700 0.005 0.000 2.421 166 N HA 0.105 4.845 4.740 0.000 0.000 0.260 166 N C 0.461 175.974 175.510 0.006 0.000 1.173 166 N CA 0.196 53.249 53.050 0.005 0.000 0.960 166 N CB 1.360 39.849 38.487 0.004 0.000 1.273 166 N HN 0.436 nan 8.380 nan 0.000 0.497 167 V N 2.933 122.852 119.914 0.007 0.000 3.052 167 V HA 0.066 4.186 4.120 0.000 0.000 0.254 167 V C 2.114 178.214 176.094 0.011 0.000 1.100 167 V CA 1.450 63.756 62.300 0.010 0.000 1.112 167 V CB -0.300 31.529 31.823 0.010 0.000 0.738 167 V HN 0.720 nan 8.190 nan 0.000 0.469 168 G N 0.278 109.083 108.800 0.008 0.000 2.402 168 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 168 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 168 G C 1.538 176.442 174.900 0.007 0.000 1.162 168 G CA 1.033 46.138 45.100 0.008 0.000 0.777 168 G HN 0.440 nan 8.290 nan 0.000 0.539 169 L N 0.542 121.767 121.223 0.003 0.000 2.046 169 L HA 0.100 4.440 4.340 0.000 0.000 0.208 169 L C 2.644 179.516 176.870 0.003 0.000 1.077 169 L CA 1.357 56.196 54.840 -0.003 0.000 0.747 169 L CB -0.488 41.567 42.059 -0.006 0.000 0.896 169 L HN 0.203 nan 8.230 nan 0.000 0.432 170 L N -0.466 120.764 121.223 0.012 0.000 2.027 170 L HA -0.194 4.146 4.340 0.000 0.000 0.206 170 L C 2.317 179.206 176.870 0.032 0.000 1.074 170 L CA 1.303 56.156 54.840 0.022 0.000 0.745 170 L CB -0.798 41.275 42.059 0.022 0.000 0.898 170 L HN 0.370 nan 8.230 nan 0.000 0.433 171 N N -0.123 118.594 118.700 0.028 0.000 2.289 171 N HA -0.204 4.536 4.740 0.000 0.000 0.184 171 N C 1.810 177.344 175.510 0.040 0.000 1.016 171 N CA 1.323 54.392 53.050 0.033 0.000 0.872 171 N CB -0.125 38.377 38.487 0.026 0.000 0.973 171 N HN 0.417 nan 8.380 nan 0.000 0.433 172 M N 0.451 120.071 119.600 0.032 0.000 2.123 172 M HA -0.064 4.416 4.480 0.000 0.000 0.263 172 M C 1.837 178.176 176.300 0.064 0.000 1.069 172 M CA 1.100 56.421 55.300 0.036 0.000 1.133 172 M CB -0.003 32.605 32.600 0.013 0.000 1.356 172 M HN 0.000 nan 8.290 nan 0.000 0.415 173 L N -0.075 121.181 121.223 0.055 0.000 1.994 173 L HA -0.210 4.130 4.340 0.000 0.000 0.208 173 L C 2.492 179.487 176.870 0.209 0.000 1.071 173 L CA 1.182 56.085 54.840 0.105 0.000 0.745 173 L CB -0.876 41.212 42.059 0.048 0.000 0.892 173 L HN 0.184 nan 8.230 nan 0.000 0.431 174 V N 0.118 120.109 119.914 0.129 0.000 2.282 174 V HA -0.332 3.788 4.120 0.000 0.000 0.249 174 V C 2.183 178.335 176.094 0.097 0.000 1.057 174 V CA 1.916 64.280 62.300 0.107 0.000 1.032 174 V CB -0.536 31.328 31.823 0.068 0.000 0.645 174 V HN 0.459 nan 8.190 nan 0.000 0.447 175 K N -0.136 120.318 120.400 0.091 0.000 2.444 175 K HA 0.129 4.449 4.320 0.000 0.000 0.193 175 K C 1.608 178.262 176.600 0.089 0.000 1.024 175 K CA 0.687 57.017 56.287 0.072 0.000 1.077 175 K CB 0.135 32.668 32.500 0.054 0.000 0.833 175 K HN 0.532 nan 8.250 nan 0.000 0.517 176 G N 0.796 109.692 108.800 0.159 0.000 3.126 176 G HA2 -0.045 3.915 3.960 0.000 0.000 0.224 176 G HA3 -0.045 3.915 3.960 0.000 0.000 0.224 176 G C -0.240 174.737 174.900 0.129 0.000 1.142 176 G CA -0.260 44.972 45.100 0.221 0.000 0.759 176 G HN 0.178 nan 8.290 nan 0.000 0.550 177 D N -1.136 119.290 120.400 0.042 0.000 2.846 177 D HA -0.134 4.506 4.640 0.000 0.000 0.231 177 D C -0.615 175.473 176.300 -0.353 0.000 1.102 177 D CA 0.689 54.598 54.000 -0.152 0.000 0.744 177 D CB -1.500 39.155 40.800 -0.241 0.000 1.092 177 D HN 0.289 nan 8.370 nan 0.000 0.437 178 F N -0.069 119.888 119.950 0.011 0.000 2.598 178 F HA 0.569 5.096 4.527 0.000 0.000 0.327 178 F C 0.782 176.588 175.800 0.011 0.000 1.057 178 F CA -1.004 57.002 58.000 0.011 0.000 0.957 178 F CB 1.208 40.216 39.000 0.013 0.000 1.278 178 F HN -0.211 nan 8.300 nan 0.000 0.484 179 I N 3.311 124.005 120.570 0.207 0.000 2.330 179 I HA 0.292 4.462 4.170 0.000 0.000 0.286 179 I C -2.564 173.629 176.117 0.127 0.000 1.025 179 I CA -2.860 58.513 61.300 0.121 0.000 1.197 179 I CB 1.021 39.059 38.000 0.064 0.000 1.358 179 I HN 0.148 nan 8.210 nan 0.000 0.467 180 P HA 0.145 nan 4.420 nan 0.000 0.276 180 P C -0.417 176.939 177.300 0.094 0.000 1.253 180 P CA -0.085 63.067 63.100 0.086 0.000 0.766 180 P CB 0.807 32.545 31.700 0.064 0.000 0.845 181 V N 6.435 126.413 119.914 0.106 0.000 2.328 181 V HA 0.313 4.433 4.120 0.000 0.000 0.278 181 V C 0.342 176.519 176.094 0.139 0.000 1.021 181 V CA -0.336 62.056 62.300 0.154 0.000 0.838 181 V CB 0.816 32.742 31.823 0.172 0.000 0.999 181 V HN 0.435 nan 8.190 nan 0.000 0.447 182 I N 4.717 125.338 120.570 0.086 0.000 2.307 182 I HA 0.543 4.713 4.170 0.000 0.000 0.289 182 I C 0.776 176.751 176.117 -0.236 0.000 1.021 182 I CA -0.308 60.980 61.300 -0.019 0.000 1.224 182 I CB 1.502 39.488 38.000 -0.023 0.000 1.376 182 I HN 0.650 nan 8.210 nan 0.000 0.470 183 A N 9.365 132.063 122.820 -0.203 0.000 2.388 183 A HA 0.402 4.722 4.320 0.000 0.000 0.257 183 A C -1.992 175.466 177.584 -0.209 0.000 1.095 183 A CA -1.186 50.639 52.037 -0.354 0.000 0.791 183 A CB -0.191 18.798 19.000 -0.019 0.000 1.029 183 A HN 0.544 nan 8.150 nan 0.000 0.489 184 P HA 0.212 nan 4.420 nan 0.000 0.225 184 P C -0.816 176.467 177.300 -0.029 0.000 1.768 184 P CA 0.472 63.516 63.100 -0.093 0.000 0.943 184 P CB -0.495 31.155 31.700 -0.083 0.000 1.936 185 I N 0.294 120.857 120.570 -0.012 0.000 2.404 185 I HA 0.496 4.666 4.170 0.000 0.000 0.293 185 I C 0.952 177.096 176.117 0.044 0.000 0.992 185 I CA -0.606 60.710 61.300 0.026 0.000 1.149 185 I CB 2.114 40.130 38.000 0.026 0.000 1.315 185 I HN 0.046 nan 8.210 nan 0.000 0.446 186 G N 4.466 113.320 108.800 0.089 0.000 2.489 186 G HA2 0.648 4.608 3.960 0.000 0.000 0.327 186 G HA3 0.648 4.608 3.960 0.000 0.000 0.327 186 G C -1.574 173.428 174.900 0.170 0.000 1.189 186 G CA -0.521 44.648 45.100 0.115 0.000 0.962 186 G HN 0.389 nan 8.290 nan 0.000 0.486 187 V N -0.017 119.988 119.914 0.152 0.000 2.789 187 V HA 0.901 5.021 4.120 0.000 0.000 0.311 187 V C 0.432 176.632 176.094 0.177 0.000 1.073 187 V CA 0.147 62.526 62.300 0.131 0.000 0.921 187 V CB 1.913 33.770 31.823 0.056 0.000 1.009 187 V HN 1.154 nan 8.190 nan 0.000 0.426 188 G N 2.428 111.339 108.800 0.185 0.000 2.667 188 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 188 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 188 G C 0.967 175.918 174.900 0.086 0.000 1.259 188 G CA 0.228 45.449 45.100 0.202 0.000 1.019 188 G HN 1.189 nan 8.290 nan 0.000 0.496 189 S N 0.370 116.113 115.700 0.073 0.000 2.406 189 S HA -0.312 4.158 4.470 0.000 0.000 0.242 189 S C 1.797 176.409 174.600 0.020 0.000 1.079 189 S CA 1.756 59.978 58.200 0.038 0.000 1.133 189 S CB -0.394 62.826 63.200 0.033 0.000 1.005 189 S HN 0.581 nan 8.310 nan 0.000 0.443 190 N N 1.392 120.099 118.700 0.011 0.000 2.467 190 N HA 0.070 4.810 4.740 0.000 0.000 0.184 190 N C 1.105 176.605 175.510 -0.017 0.000 1.106 190 N CA 0.867 53.913 53.050 -0.007 0.000 0.892 190 N CB 0.125 38.603 38.487 -0.016 0.000 0.969 190 N HN 0.734 nan 8.380 nan 0.000 0.454 191 G N 1.381 110.172 108.800 -0.015 0.000 2.140 191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.211 191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.211 191 G C -0.318 174.550 174.900 -0.054 0.000 1.013 191 G CA 0.107 45.194 45.100 -0.021 0.000 0.705 191 G HN 0.498 nan 8.290 nan 0.000 0.508 192 E N 0.848 120.983 120.200 -0.108 0.000 2.266 192 E HA 0.633 4.983 4.350 0.000 0.000 0.277 192 E C 0.265 176.707 176.600 -0.263 0.000 1.018 192 E CA -0.297 55.985 56.400 -0.196 0.000 0.840 192 E CB 1.406 30.922 29.700 -0.306 0.000 1.082 192 E HN 0.223 nan 8.360 nan 0.000 0.395 193 S N 2.059 117.653 115.700 -0.177 0.000 2.593 193 S HA 0.384 4.854 4.470 0.000 0.000 0.269 193 S C -0.597 173.891 174.600 -0.186 0.000 1.334 193 S CA -0.281 57.860 58.200 -0.100 0.000 1.015 193 S CB 0.045 63.230 63.200 -0.025 0.000 0.912 193 S HN 0.514 nan 8.310 nan 0.000 0.541 194 Y N 0.083 120.409 120.300 0.043 0.000 2.513 194 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 194 Y C -0.086 175.830 175.900 0.026 0.000 1.055 194 Y CA -1.055 57.069 58.100 0.041 0.000 1.020 194 Y CB 1.675 40.136 38.460 0.003 0.000 1.301 194 Y HN 0.659 nan 8.280 nan 0.000 0.453 195 N N 2.299 121.122 118.700 0.205 0.000 2.479 195 N HA 0.606 5.346 4.740 0.000 0.000 0.285 195 N C -1.657 173.898 175.510 0.075 0.000 1.075 195 N CA -0.021 53.088 53.050 0.099 0.000 0.967 195 N CB 0.662 39.184 38.487 0.059 0.000 1.137 195 N HN 0.528 nan 8.380 nan 0.000 0.472 196 I N 1.771 122.364 120.570 0.038 0.000 2.730 196 I HA 0.295 4.465 4.170 0.000 0.000 0.298 196 I C 0.089 176.208 176.117 0.003 0.000 1.089 196 I CA -0.912 60.394 61.300 0.010 0.000 1.041 196 I CB 1.617 39.615 38.000 -0.004 0.000 1.235 196 I HN 0.515 nan 8.210 nan 0.000 0.423 197 N N 2.853 121.554 118.700 0.002 0.000 2.454 197 N HA 0.079 4.819 4.740 0.000 0.000 0.260 197 N C 0.980 176.485 175.510 -0.007 0.000 1.218 197 N CA 0.550 53.605 53.050 0.009 0.000 0.904 197 N CB 1.519 40.016 38.487 0.015 0.000 1.065 197 N HN 0.826 nan 8.380 nan 0.000 0.462 198 A N 3.678 126.490 122.820 -0.012 0.000 2.076 198 A HA -0.182 4.138 4.320 0.000 0.000 0.220 198 A C 1.591 179.161 177.584 -0.024 0.000 1.160 198 A CA 1.407 53.423 52.037 -0.034 0.000 0.653 198 A CB -0.140 18.836 19.000 -0.041 0.000 0.801 198 A HN 0.737 nan 8.150 nan 0.000 0.455 199 D N 0.065 120.457 120.400 -0.013 0.000 2.077 199 D HA -0.093 4.547 4.640 0.000 0.000 0.196 199 D C 1.968 178.263 176.300 -0.009 0.000 0.986 199 D CA 1.165 55.159 54.000 -0.010 0.000 0.829 199 D CB -0.362 40.433 40.800 -0.008 0.000 0.983 199 D HN 0.446 nan 8.370 nan 0.000 0.453 200 L N 0.194 121.410 121.223 -0.010 0.000 2.046 200 L HA -0.157 4.183 4.340 0.000 0.000 0.208 200 L C 2.575 179.436 176.870 -0.015 0.000 1.077 200 L CA 0.552 55.385 54.840 -0.013 0.000 0.747 200 L CB -0.474 41.575 42.059 -0.016 0.000 0.896 200 L HN -0.056 nan 8.230 nan 0.000 0.432 201 V N 0.278 120.180 119.914 -0.019 0.000 2.233 201 V HA -0.368 3.752 4.120 0.000 0.000 0.247 201 V C 2.817 178.902 176.094 -0.015 0.000 1.050 201 V CA 2.056 64.343 62.300 -0.021 0.000 1.010 201 V CB -0.944 30.859 31.823 -0.033 0.000 0.637 201 V HN 0.516 nan 8.190 nan 0.000 0.444 202 A N 0.253 123.065 122.820 -0.013 0.000 1.917 202 A HA -0.196 4.124 4.320 0.000 0.000 0.219 202 A C 2.391 179.976 177.584 0.002 0.000 1.182 202 A CA 2.261 54.297 52.037 -0.002 0.000 0.633 202 A CB -1.317 17.686 19.000 0.005 0.000 0.819 202 A HN 0.595 nan 8.150 nan 0.000 0.448 203 G N -0.941 107.859 108.800 -0.001 0.000 2.422 203 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 203 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 203 G C 1.646 176.545 174.900 -0.001 0.000 1.140 203 G CA 1.049 46.150 45.100 0.001 0.000 0.775 203 G HN 0.395 nan 8.290 nan 0.000 0.545 204 K N 0.246 120.643 120.400 -0.005 0.000 2.098 204 K HA 0.126 4.446 4.320 0.000 0.000 0.203 204 K C 2.562 179.161 176.600 -0.002 0.000 1.051 204 K CA 0.309 56.593 56.287 -0.006 0.000 0.957 204 K CB -0.782 31.710 32.500 -0.012 0.000 0.738 204 K HN 0.227 nan 8.250 nan 0.000 0.447 205 V N 1.667 121.580 119.914 -0.001 0.000 2.720 205 V HA -0.192 3.928 4.120 0.000 0.000 0.256 205 V C 2.231 178.330 176.094 0.008 0.000 1.082 205 V CA 1.773 64.075 62.300 0.003 0.000 1.101 205 V CB -0.596 31.229 31.823 0.004 0.000 0.693 205 V HN 0.245 nan 8.190 nan 0.000 0.479 206 A N -0.582 122.242 122.820 0.008 0.000 1.903 206 A HA -0.087 4.233 4.320 0.000 0.000 0.213 206 A C 2.156 179.746 177.584 0.010 0.000 1.185 206 A CA 1.036 53.079 52.037 0.011 0.000 0.628 206 A CB -0.285 18.722 19.000 0.011 0.000 0.830 206 A HN 0.527 nan 8.150 nan 0.000 0.446 207 E N 0.075 120.279 120.200 0.007 0.000 2.038 207 E HA -0.168 4.182 4.350 0.000 0.000 0.195 207 E C 2.244 178.848 176.600 0.007 0.000 1.000 207 E CA 1.121 57.525 56.400 0.006 0.000 0.803 207 E CB -0.310 29.392 29.700 0.002 0.000 0.750 207 E HN 0.574 nan 8.360 nan 0.000 0.448 208 A N 0.670 123.493 122.820 0.005 0.000 2.076 208 A HA -0.141 4.179 4.320 0.000 0.000 0.220 208 A C 1.974 179.563 177.584 0.010 0.000 1.160 208 A CA 1.103 53.143 52.037 0.006 0.000 0.653 208 A CB -0.293 18.710 19.000 0.004 0.000 0.801 208 A HN 0.167 nan 8.150 nan 0.000 0.455 209 L N -1.951 119.280 121.223 0.012 0.000 2.693 209 L HA 0.113 4.453 4.340 0.000 0.000 0.235 209 L C 0.032 176.913 176.870 0.018 0.000 1.127 209 L CA -0.204 54.645 54.840 0.016 0.000 0.914 209 L CB 0.186 42.257 42.059 0.019 0.000 1.193 209 L HN 0.148 nan 8.230 nan 0.000 0.502 210 K N 0.780 121.190 120.400 0.016 0.000 3.257 210 K HA -0.176 4.144 4.320 0.000 0.000 0.270 210 K C 0.223 176.838 176.600 0.025 0.000 0.984 210 K CA 0.684 56.982 56.287 0.019 0.000 0.739 210 K CB -1.581 30.930 32.500 0.017 0.000 1.351 210 K HN 0.334 nan 8.250 nan 0.000 0.463 211 A N 0.521 123.356 122.820 0.025 0.000 2.366 211 A HA 0.226 4.546 4.320 0.000 0.000 0.249 211 A C 1.591 179.200 177.584 0.043 0.000 1.084 211 A CA 0.180 52.237 52.037 0.032 0.000 0.794 211 A CB 0.492 19.505 19.000 0.022 0.000 1.034 211 A HN 0.354 nan 8.150 nan 0.000 0.491 212 E N 0.321 120.561 120.200 0.066 0.000 2.017 212 E HA -0.117 4.233 4.350 0.000 0.000 0.193 212 E C 0.387 177.034 176.600 0.078 0.000 0.997 212 E CA 2.149 58.615 56.400 0.110 0.000 0.804 212 E CB -0.104 29.733 29.700 0.228 0.000 0.757 212 E HN 0.680 nan 8.360 nan 0.000 0.448 213 K N -1.060 119.352 120.400 0.019 0.000 2.527 213 K HA 0.447 4.767 4.320 0.000 0.000 0.260 213 K C -1.506 175.080 176.600 -0.024 0.000 0.937 213 K CA -1.016 55.266 56.287 -0.009 0.000 0.826 213 K CB 1.325 33.802 32.500 -0.037 0.000 1.359 213 K HN 0.015 nan 8.250 nan 0.000 0.434 214 L N 2.848 124.072 121.223 0.001 0.000 2.272 214 L HA 0.462 4.802 4.340 0.000 0.000 0.289 214 L C -1.132 175.753 176.870 0.025 0.000 1.032 214 L CA -0.573 54.273 54.840 0.011 0.000 0.810 214 L CB 1.215 43.285 42.059 0.019 0.000 1.205 214 L HN 0.742 nan 8.230 nan 0.000 0.422 215 M N 7.445 127.056 119.600 0.019 0.000 2.066 215 M HA 0.345 4.825 4.480 0.000 0.000 0.340 215 M C -1.050 175.274 176.300 0.040 0.000 1.053 215 M CA -0.257 55.061 55.300 0.029 0.000 0.983 215 M CB 1.074 33.681 32.600 0.010 0.000 1.520 215 M HN 0.495 nan 8.290 nan 0.000 0.428 216 L N 5.338 126.579 121.223 0.029 0.000 2.287 216 L HA 0.460 4.800 4.340 0.000 0.000 0.280 216 L C -0.317 176.553 176.870 0.000 0.000 1.055 216 L CA -0.320 54.530 54.840 0.017 0.000 0.863 216 L CB 0.449 42.513 42.059 0.009 0.000 1.245 216 L HN 0.558 nan 8.230 nan 0.000 0.432 217 L N 2.852 124.089 121.223 0.023 0.000 2.313 217 L HA 0.395 4.735 4.340 0.000 0.000 0.282 217 L C 0.546 177.391 176.870 -0.042 0.000 1.092 217 L CA 0.270 55.121 54.840 0.018 0.000 0.831 217 L CB 1.267 43.395 42.059 0.115 0.000 1.159 217 L HN 0.561 nan 8.230 nan 0.000 0.442 218 T N 0.656 115.177 114.554 -0.055 0.000 2.676 218 T HA 0.242 4.592 4.350 0.000 0.000 0.269 218 T C 0.751 175.400 174.700 -0.084 0.000 0.952 218 T CA -0.395 61.656 62.100 -0.081 0.000 1.040 218 T CB 1.386 70.211 68.868 -0.073 0.000 1.352 218 T HN 0.658 nan 8.240 nan 0.000 0.554 219 N N -0.707 117.940 118.700 -0.088 0.000 2.392 219 N HA 0.356 5.096 4.740 0.000 0.000 0.177 219 N C -0.022 175.451 175.510 -0.062 0.000 1.066 219 N CA 0.073 53.075 53.050 -0.080 0.000 0.895 219 N CB 0.490 38.925 38.487 -0.088 0.000 0.988 219 N HN 0.382 nan 8.380 nan 0.000 0.457 220 I N -0.173 120.360 120.570 -0.063 0.000 2.892 220 I HA 0.412 4.582 4.170 0.000 0.000 0.306 220 I C -1.123 174.965 176.117 -0.047 0.000 1.078 220 I CA -1.008 60.261 61.300 -0.052 0.000 1.032 220 I CB 1.860 39.823 38.000 -0.062 0.000 1.229 220 I HN -0.197 nan 8.210 nan 0.000 0.435 221 A N 4.843 127.642 122.820 -0.036 0.000 2.666 221 A HA 0.630 4.950 4.320 0.000 0.000 0.312 221 A C 0.332 177.898 177.584 -0.031 0.000 1.471 221 A CA 0.400 52.415 52.037 -0.036 0.000 1.134 221 A CB -1.013 17.972 19.000 -0.026 0.000 1.129 221 A HN 1.320 nan 8.150 nan 0.000 0.539 222 G N 1.026 109.804 108.800 -0.037 0.000 2.764 222 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 222 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 222 G C -0.224 174.665 174.900 -0.020 0.000 1.258 222 G CA -0.257 44.832 45.100 -0.017 0.000 0.846 222 G HN 1.938 nan 8.290 nan 0.000 0.596 223 L N 2.404 123.617 121.223 -0.016 0.000 2.584 223 L HA 0.542 4.882 4.340 0.000 0.000 0.272 223 L C 0.906 177.768 176.870 -0.013 0.000 1.195 223 L CA 0.066 54.890 54.840 -0.027 0.000 0.920 223 L CB 0.056 42.104 42.059 -0.018 0.000 1.173 223 L HN 0.630 nan 8.230 nan 0.000 0.489 224 M N 3.847 123.436 119.600 -0.019 0.000 2.706 224 M HA 0.388 4.868 4.480 0.000 0.000 0.304 224 M C -0.487 175.818 176.300 0.009 0.000 1.217 224 M CA -0.820 54.479 55.300 -0.002 0.000 0.922 224 M CB 1.524 34.124 32.600 -0.001 0.000 1.637 224 M HN 0.657 nan 8.290 nan 0.000 0.492 225 D N -0.201 120.210 120.400 0.018 0.000 2.440 225 D HA 0.251 4.891 4.640 0.000 0.000 0.258 225 D C 0.026 176.347 176.300 0.034 0.000 1.092 225 D CA -0.641 53.375 54.000 0.026 0.000 1.016 225 D CB 0.684 41.497 40.800 0.022 0.000 1.141 225 D HN 0.463 nan 8.370 nan 0.000 0.552 226 K N -0.958 119.466 120.400 0.040 0.000 2.444 226 K HA -0.204 4.116 4.320 0.000 0.000 0.200 226 K C 1.098 177.717 176.600 0.031 0.000 1.045 226 K CA 1.477 57.789 56.287 0.042 0.000 0.934 226 K CB -0.161 32.359 32.500 0.034 0.000 0.756 226 K HN 0.431 nan 8.250 nan 0.000 0.477 227 Q N -1.209 118.606 119.800 0.024 0.000 2.247 227 Q HA 0.189 4.529 4.340 0.000 0.000 0.204 227 Q C 0.787 176.798 176.000 0.018 0.000 0.872 227 Q CA 0.368 56.182 55.803 0.019 0.000 0.951 227 Q CB 1.222 29.970 28.738 0.015 0.000 1.099 227 Q HN 0.320 nan 8.270 nan 0.000 0.501 228 G N 1.075 109.888 108.800 0.020 0.000 2.143 228 G HA2 -0.342 3.618 3.960 0.000 0.000 0.249 228 G HA3 -0.342 3.618 3.960 0.000 0.000 0.249 228 G C 0.023 174.931 174.900 0.012 0.000 0.981 228 G CA 0.222 45.332 45.100 0.016 0.000 0.665 228 G HN 0.325 nan 8.290 nan 0.000 0.528 229 Q N 0.871 120.679 119.800 0.014 0.000 2.314 229 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 229 Q C 0.520 176.529 176.000 0.014 0.000 0.975 229 Q CA -0.449 55.362 55.803 0.014 0.000 0.933 229 Q CB 1.237 29.983 28.738 0.015 0.000 1.195 229 Q HN 0.400 nan 8.270 nan 0.000 0.426 230 V N 5.741 125.664 119.914 0.014 0.000 2.811 230 V HA 0.226 4.346 4.120 0.000 0.000 0.302 230 V C 0.322 176.429 176.094 0.022 0.000 1.063 230 V CA -0.134 62.176 62.300 0.016 0.000 1.088 230 V CB 0.406 32.241 31.823 0.020 0.000 0.982 230 V HN 0.734 nan 8.190 nan 0.000 0.485 231 L N 3.392 124.629 121.223 0.024 0.000 2.323 231 L HA 0.819 5.159 4.340 0.000 0.000 0.265 231 L C -0.111 176.780 176.870 0.036 0.000 1.012 231 L CA -0.424 54.431 54.840 0.026 0.000 0.820 231 L CB 2.429 44.499 42.059 0.019 0.000 1.334 231 L HN 0.662 nan 8.230 nan 0.000 0.427 232 T N -1.391 113.182 114.554 0.031 0.000 2.838 232 T HA 0.501 4.851 4.350 0.000 0.000 0.292 232 T C 0.487 175.196 174.700 0.015 0.000 1.113 232 T CA -0.063 62.056 62.100 0.032 0.000 1.008 232 T CB 1.628 70.517 68.868 0.035 0.000 1.259 232 T HN 0.990 nan 8.240 nan 0.000 0.520 233 G N 0.913 109.715 108.800 0.002 0.000 2.379 233 G HA2 -0.233 3.727 3.960 0.000 0.000 0.297 233 G HA3 -0.233 3.727 3.960 0.000 0.000 0.297 233 G C -0.037 174.865 174.900 0.003 0.000 1.004 233 G CA 0.253 45.352 45.100 -0.002 0.000 0.921 233 G HN 0.630 nan 8.290 nan 0.000 0.511 234 L N 0.905 122.132 121.223 0.007 0.000 2.380 234 L HA 0.483 4.823 4.340 0.000 0.000 0.273 234 L C 1.184 178.057 176.870 0.005 0.000 1.138 234 L CA 0.063 54.907 54.840 0.007 0.000 0.832 234 L CB 1.236 43.301 42.059 0.010 0.000 1.124 234 L HN 0.425 nan 8.230 nan 0.000 0.454 235 S N 0.140 115.843 115.700 0.005 0.000 2.651 235 S HA 0.287 4.757 4.470 0.000 0.000 0.291 235 S C 0.899 175.502 174.600 0.005 0.000 1.141 235 S CA -0.696 57.506 58.200 0.004 0.000 1.027 235 S CB 1.660 64.862 63.200 0.003 0.000 1.043 235 S HN 0.615 nan 8.310 nan 0.000 0.530 236 T N 1.134 115.690 114.554 0.004 0.000 2.721 236 T HA -0.172 4.178 4.350 0.000 0.000 0.268 236 T C 1.584 176.287 174.700 0.005 0.000 1.038 236 T CA 1.934 64.037 62.100 0.004 0.000 1.145 236 T CB -0.498 68.372 68.868 0.003 0.000 0.858 236 T HN 0.780 nan 8.240 nan 0.000 0.459 237 E N 0.938 121.141 120.200 0.005 0.000 2.038 237 E HA -0.225 4.125 4.350 0.000 0.000 0.195 237 E C 2.531 179.135 176.600 0.007 0.000 1.000 237 E CA 1.478 57.881 56.400 0.005 0.000 0.803 237 E CB -0.096 29.607 29.700 0.005 0.000 0.750 237 E HN 0.742 nan 8.360 nan 0.000 0.448 238 Q N -0.113 119.692 119.800 0.007 0.000 2.119 238 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 238 Q C 2.200 178.206 176.000 0.010 0.000 0.972 238 Q CA 1.353 57.161 55.803 0.009 0.000 0.847 238 Q CB -0.336 28.407 28.738 0.009 0.000 0.903 238 Q HN 0.127 nan 8.270 nan 0.000 0.433 239 V N 2.095 122.014 119.914 0.009 0.000 2.490 239 V HA -0.225 3.895 4.120 0.000 0.000 0.250 239 V C 1.509 177.610 176.094 0.012 0.000 1.061 239 V CA 2.020 64.326 62.300 0.010 0.000 1.064 239 V CB -0.690 31.138 31.823 0.008 0.000 0.670 239 V HN 0.418 nan 8.190 nan 0.000 0.461 240 N N -0.292 118.414 118.700 0.011 0.000 2.457 240 N HA -0.083 4.657 4.740 0.000 0.000 0.180 240 N C 1.734 177.252 175.510 0.014 0.000 1.050 240 N CA 0.664 53.721 53.050 0.012 0.000 0.906 240 N CB 0.015 38.508 38.487 0.009 0.000 0.968 240 N HN 0.579 nan 8.380 nan 0.000 0.445 241 E N -0.159 120.049 120.200 0.013 0.000 2.112 241 E HA 0.015 4.365 4.350 0.000 0.000 0.190 241 E C 1.295 177.906 176.600 0.019 0.000 0.979 241 E CA 0.507 56.915 56.400 0.014 0.000 0.814 241 E CB 0.042 29.750 29.700 0.012 0.000 0.762 241 E HN 0.334 nan 8.360 nan 0.000 0.460 242 L N 0.724 121.959 121.223 0.020 0.000 2.549 242 L HA -0.058 4.282 4.340 0.000 0.000 0.229 242 L C 1.891 178.782 176.870 0.034 0.000 1.158 242 L CA 0.583 55.439 54.840 0.026 0.000 0.842 242 L CB -0.123 41.949 42.059 0.022 0.000 0.952 242 L HN 0.189 nan 8.230 nan 0.000 0.452 243 I N -0.968 119.621 120.570 0.031 0.000 2.927 243 I HA -0.013 4.157 4.170 0.000 0.000 0.268 243 I C 2.585 178.725 176.117 0.038 0.000 1.153 243 I CA 0.592 61.915 61.300 0.039 0.000 1.459 243 I CB -0.126 37.892 38.000 0.030 0.000 1.149 243 I HN 0.064 nan 8.210 nan 0.000 0.443 244 A N 0.211 123.048 122.820 0.028 0.000 2.014 244 A HA -0.186 4.134 4.320 0.000 0.000 0.218 244 A C 1.878 179.475 177.584 0.022 0.000 1.163 244 A CA 1.646 53.697 52.037 0.023 0.000 0.652 244 A CB -0.407 18.603 19.000 0.017 0.000 0.808 244 A HN 0.279 nan 8.150 nan 0.000 0.449 245 D N -1.443 118.973 120.400 0.026 0.000 2.097 245 D HA 0.125 4.765 4.640 0.000 0.000 0.197 245 D C 1.671 177.986 176.300 0.026 0.000 0.984 245 D CA 2.129 56.144 54.000 0.024 0.000 0.826 245 D CB 0.018 40.835 40.800 0.027 0.000 0.973 245 D HN 0.539 nan 8.370 nan 0.000 0.460 246 G N -1.683 107.143 108.800 0.044 0.000 2.480 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.193 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.193 246 G C 1.393 176.358 174.900 0.108 0.000 1.004 246 G CA 0.667 45.797 45.100 0.049 0.000 0.696 246 G HN 0.272 nan 8.290 nan 0.000 0.478 247 T N 1.222 115.831 114.554 0.091 0.000 2.685 247 T HA 0.004 4.354 4.350 0.000 0.000 0.268 247 T C 1.231 176.016 174.700 0.143 0.000 1.034 247 T CA 1.476 63.639 62.100 0.106 0.000 1.149 247 T CB -0.050 68.854 68.868 0.060 0.000 0.860 247 T HN 0.496 nan 8.240 nan 0.000 0.449 248 I N 1.457 122.097 120.570 0.116 0.000 2.354 248 I HA 0.510 4.680 4.170 0.000 0.000 0.292 248 I C -0.561 175.642 176.117 0.144 0.000 0.989 248 I CA -1.238 60.101 61.300 0.065 0.000 1.188 248 I CB 1.253 39.265 38.000 0.019 0.000 1.342 248 I HN 0.264 nan 8.210 nan 0.000 0.457 249 Y N 3.695 123.992 120.300 -0.005 0.000 2.744 249 Y HA 0.809 5.359 4.550 -0.000 0.000 0.330 249 Y C 0.535 176.429 175.900 -0.010 0.000 1.263 249 Y CA -0.539 57.558 58.100 -0.005 0.000 1.065 249 Y CB 0.224 38.679 38.460 -0.009 0.000 1.306 249 Y HN 0.759 nan 8.280 nan 0.000 0.459 250 G N 0.774 109.696 108.800 0.204 0.000 2.602 250 G HA2 -0.248 3.712 3.960 0.000 0.000 0.317 250 G HA3 -0.248 3.712 3.960 0.000 0.000 0.317 250 G C 1.159 176.034 174.900 -0.041 0.000 1.327 250 G CA 1.188 46.336 45.100 0.080 0.000 0.971 250 G HN 1.971 nan 8.290 nan 0.000 0.540 251 G N -1.245 107.505 108.800 -0.084 0.000 2.562 251 G HA2 -0.138 3.822 3.960 0.000 0.000 0.223 251 G HA3 -0.138 3.822 3.960 0.000 0.000 0.223 251 G C 1.735 176.582 174.900 -0.088 0.000 1.102 251 G CA 2.256 47.312 45.100 -0.075 0.000 0.742 251 G HN 0.812 nan 8.290 nan 0.000 0.587 252 M N -0.277 119.232 119.600 -0.152 0.000 2.619 252 M HA 0.289 4.769 4.480 0.000 0.000 0.251 252 M C 1.862 178.118 176.300 -0.074 0.000 1.106 252 M CA 0.251 55.474 55.300 -0.130 0.000 1.086 252 M CB -0.189 32.292 32.600 -0.200 0.000 1.465 252 M HN 0.117 nan 8.290 nan 0.000 0.506 253 L N 0.494 121.689 121.223 -0.047 0.000 2.027 253 L HA 0.006 4.346 4.340 0.000 0.000 0.206 253 L C -0.727 176.140 176.870 -0.005 0.000 1.074 253 L CA 2.061 56.895 54.840 -0.010 0.000 0.745 253 L CB -1.925 40.146 42.059 0.019 0.000 0.898 253 L HN 0.157 nan 8.230 nan 0.000 0.433 254 P HA -0.075 nan 4.420 nan 0.000 0.227 254 P C 1.521 178.816 177.300 -0.008 0.000 1.161 254 P CA 0.897 63.996 63.100 -0.001 0.000 0.788 254 P CB 0.215 31.919 31.700 0.007 0.000 0.822 255 K N 0.316 120.705 120.400 -0.018 0.000 1.991 255 K HA -0.160 4.160 4.320 0.000 0.000 0.212 255 K C 1.860 178.454 176.600 -0.010 0.000 1.049 255 K CA 1.807 58.082 56.287 -0.019 0.000 0.932 255 K CB -0.763 31.715 32.500 -0.036 0.000 0.717 255 K HN 0.075 nan 8.250 nan 0.000 0.441 256 I N -0.493 120.070 120.570 -0.012 0.000 2.163 256 I HA -0.220 3.950 4.170 0.000 0.000 0.240 256 I C 2.093 178.210 176.117 0.000 0.000 1.081 256 I CA 1.238 62.536 61.300 -0.003 0.000 1.353 256 I CB -0.538 37.460 38.000 -0.004 0.000 1.054 256 I HN -0.022 nan 8.210 nan 0.000 0.407 257 R N 1.128 121.627 120.500 -0.001 0.000 2.117 257 R HA -0.215 4.125 4.340 0.000 0.000 0.243 257 R C 2.577 178.877 176.300 -0.001 0.000 1.143 257 R CA 2.021 58.121 56.100 -0.000 0.000 0.968 257 R CB -1.120 29.180 30.300 -0.000 0.000 0.863 257 R HN 0.745 nan 8.270 nan 0.000 0.444 258 C N -0.444 118.855 119.300 -0.001 0.000 2.432 258 C HA 0.185 4.645 4.460 0.000 0.000 0.282 258 C C 2.701 177.693 174.990 0.003 0.000 1.388 258 C CA 0.271 59.288 59.018 -0.001 0.000 1.777 258 C CB -0.666 27.073 27.740 -0.002 0.000 1.882 258 C HN 0.448 nan 8.230 nan 0.000 0.520 259 A N 1.002 123.826 122.820 0.006 0.000 1.903 259 A HA 0.196 4.516 4.320 0.000 0.000 0.213 259 A C 2.261 179.850 177.584 0.008 0.000 1.185 259 A CA 1.277 53.321 52.037 0.011 0.000 0.628 259 A CB -0.616 18.394 19.000 0.017 0.000 0.830 259 A HN 0.617 nan 8.150 nan 0.000 0.446 260 L N -0.516 120.710 121.223 0.006 0.000 2.093 260 L HA -0.174 4.166 4.340 0.000 0.000 0.208 260 L C 2.599 179.471 176.870 0.003 0.000 1.085 260 L CA 1.392 56.234 54.840 0.004 0.000 0.755 260 L CB -0.423 41.638 42.059 0.003 0.000 0.904 260 L HN 0.472 nan 8.230 nan 0.000 0.435 261 E N 0.042 120.243 120.200 0.002 0.000 2.028 261 E HA -0.218 4.132 4.350 0.000 0.000 0.191 261 E C 2.326 178.926 176.600 0.001 0.000 0.988 261 E CA 1.092 57.492 56.400 -0.000 0.000 0.799 261 E CB -0.211 29.488 29.700 -0.003 0.000 0.755 261 E HN 0.470 nan 8.360 nan 0.000 0.447 262 A N 0.937 123.759 122.820 0.003 0.000 1.997 262 A HA -0.205 4.115 4.320 0.000 0.000 0.221 262 A C 2.423 180.011 177.584 0.007 0.000 1.172 262 A CA 1.525 53.565 52.037 0.005 0.000 0.645 262 A CB -0.628 18.377 19.000 0.008 0.000 0.813 262 A HN 0.142 nan 8.150 nan 0.000 0.454 263 V N -1.135 118.782 119.914 0.006 0.000 2.379 263 V HA -0.198 3.922 4.120 0.000 0.000 0.243 263 V C 2.595 178.692 176.094 0.004 0.000 1.035 263 V CA 2.013 64.316 62.300 0.005 0.000 1.035 263 V CB -0.568 31.257 31.823 0.004 0.000 0.673 263 V HN 0.697 nan 8.190 nan 0.000 0.457 264 Q N 0.805 120.607 119.800 0.002 0.000 2.112 264 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 264 Q C 1.564 177.565 176.000 0.001 0.000 0.987 264 Q CA 1.846 57.650 55.803 0.001 0.000 0.858 264 Q CB -0.359 28.380 28.738 0.000 0.000 0.905 264 Q HN 0.611 nan 8.270 nan 0.000 0.420 265 G N -2.172 106.629 108.800 0.002 0.000 4.486 265 G HA2 0.478 4.438 3.960 0.000 0.000 0.306 265 G HA3 0.478 4.438 3.960 0.000 0.000 0.306 265 G C 0.383 175.285 174.900 0.004 0.000 1.331 265 G CA 0.078 45.179 45.100 0.002 0.000 1.113 265 G HN 0.510 nan 8.290 nan 0.000 0.594 266 G N -0.661 108.142 108.800 0.006 0.000 2.697 266 G HA2 -0.201 3.759 3.960 0.000 0.000 0.200 266 G HA3 -0.201 3.759 3.960 0.000 0.000 0.200 266 G C 0.334 175.242 174.900 0.013 0.000 1.106 266 G CA -0.041 45.064 45.100 0.009 0.000 0.748 266 G HN 0.916 nan 8.290 nan 0.000 0.503 267 V N 3.051 122.973 119.914 0.013 0.000 2.479 267 V HA 0.393 4.513 4.120 0.000 0.000 0.281 267 V C 1.928 178.034 176.094 0.020 0.000 1.031 267 V CA 0.873 63.184 62.300 0.019 0.000 1.038 267 V CB 0.496 32.329 31.823 0.017 0.000 0.981 267 V HN 0.437 nan 8.190 nan 0.000 0.478 268 T N 3.723 118.294 114.554 0.029 0.000 2.594 268 T HA -0.171 4.179 4.350 0.000 0.000 0.266 268 T C 0.849 175.562 174.700 0.022 0.000 1.070 268 T CA 2.289 64.407 62.100 0.030 0.000 1.166 268 T CB -0.098 68.803 68.868 0.054 0.000 0.862 268 T HN 0.941 nan 8.240 nan 0.000 0.436 269 S N -0.953 114.762 115.700 0.026 0.000 2.720 269 S HA 0.809 5.279 4.470 0.000 0.000 0.287 269 S C -1.358 173.250 174.600 0.014 0.000 1.168 269 S CA -0.726 57.480 58.200 0.011 0.000 0.832 269 S CB 2.509 65.713 63.200 0.007 0.000 1.166 269 S HN 0.635 nan 8.310 nan 0.000 0.493 270 A N 0.608 123.436 122.820 0.013 0.000 2.456 270 A HA 0.682 5.002 4.320 0.000 0.000 0.288 270 A C -1.480 176.159 177.584 0.091 0.000 1.042 270 A CA -0.450 51.612 52.037 0.041 0.000 0.738 270 A CB 0.715 19.733 19.000 0.031 0.000 1.266 270 A HN 0.940 nan 8.150 nan 0.000 0.407 271 H N 2.538 121.604 119.070 -0.006 0.000 2.646 271 H HA 0.542 5.098 4.556 -0.000 0.000 0.328 271 H C -0.987 174.339 175.328 -0.003 0.000 0.998 271 H CA -0.736 55.310 56.048 -0.003 0.000 1.225 271 H CB 0.977 30.736 29.762 -0.006 0.000 1.457 271 H HN 0.605 nan 8.280 nan 0.000 0.505 272 I N 8.003 128.648 120.570 0.124 0.000 2.301 272 I HA 0.174 4.344 4.170 0.000 0.000 0.292 272 I C 0.229 176.259 176.117 -0.144 0.000 1.046 272 I CA -0.042 61.250 61.300 -0.014 0.000 1.282 272 I CB 0.181 38.189 38.000 0.014 0.000 1.409 272 I HN 0.413 nan 8.210 nan 0.000 0.484 273 I N 1.703 122.170 120.570 -0.172 0.000 3.294 273 I HA 0.580 4.750 4.170 0.000 0.000 0.311 273 I C -0.641 175.419 176.117 -0.094 0.000 1.111 273 I CA -0.952 60.231 61.300 -0.193 0.000 0.976 273 I CB 1.897 39.733 38.000 -0.273 0.000 1.260 273 I HN 0.205 nan 8.210 nan 0.000 0.474 274 D N 1.672 122.029 120.400 -0.071 0.000 2.393 274 D HA 0.255 4.895 4.640 0.000 0.000 0.232 274 D C 1.014 177.309 176.300 -0.008 0.000 1.192 274 D CA -0.006 53.971 54.000 -0.038 0.000 0.882 274 D CB 1.554 42.337 40.800 -0.028 0.000 1.038 274 D HN 0.807 nan 8.370 nan 0.000 0.499 275 G N 3.551 112.353 108.800 0.004 0.000 2.625 275 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 275 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 275 G C 1.486 176.432 174.900 0.076 0.000 1.132 275 G CA 0.092 45.232 45.100 0.066 0.000 0.782 275 G HN 0.450 nan 8.290 nan 0.000 0.538 276 R N -0.431 120.086 120.500 0.028 0.000 2.193 276 R HA 0.073 4.413 4.340 0.000 0.000 0.213 276 R C 0.435 176.760 176.300 0.041 0.000 1.055 276 R CA -0.077 56.040 56.100 0.029 0.000 0.995 276 R CB 0.002 30.302 30.300 0.001 0.000 0.893 276 R HN 0.215 nan 8.270 nan 0.000 0.459 277 V N 4.061 123.997 119.914 0.036 0.000 2.485 277 V HA 0.060 4.180 4.120 0.000 0.000 0.287 277 V C -1.998 174.127 176.094 0.052 0.000 1.022 277 V CA -1.386 60.935 62.300 0.034 0.000 1.067 277 V CB 0.561 32.396 31.823 0.021 0.000 0.967 277 V HN 0.024 nan 8.190 nan 0.000 0.479 278 P HA 0.080 nan 4.420 nan 0.000 0.268 278 P C 0.662 177.993 177.300 0.051 0.000 1.208 278 P CA 0.135 63.270 63.100 0.058 0.000 0.777 278 P CB 0.188 31.918 31.700 0.049 0.000 0.875 279 N N -0.289 118.441 118.700 0.050 0.000 2.765 279 N HA -0.311 4.429 4.740 0.000 0.000 0.248 279 N C 1.216 176.732 175.510 0.010 0.000 1.063 279 N CA 1.139 54.206 53.050 0.028 0.000 0.862 279 N CB -1.454 37.060 38.487 0.045 0.000 1.145 279 N HN 0.535 nan 8.380 nan 0.000 0.581 280 A N 0.677 123.515 122.820 0.031 0.000 1.893 280 A HA -0.306 4.014 4.320 0.000 0.000 0.222 280 A C 2.304 179.872 177.584 -0.027 0.000 1.309 280 A CA 2.804 54.851 52.037 0.016 0.000 0.681 280 A CB -1.092 17.939 19.000 0.051 0.000 0.842 280 A HN 0.209 nan 8.150 nan 0.000 0.468 281 V N 0.167 120.063 119.914 -0.030 0.000 2.252 281 V HA -0.325 3.795 4.120 0.000 0.000 0.249 281 V C 2.617 178.586 176.094 -0.209 0.000 1.056 281 V CA 2.280 64.520 62.300 -0.101 0.000 1.022 281 V CB -0.774 30.976 31.823 -0.122 0.000 0.641 281 V HN 0.603 nan 8.190 nan 0.000 0.445 282 L N -0.673 120.397 121.223 -0.256 0.000 1.997 282 L HA -0.282 4.058 4.340 0.000 0.000 0.216 282 L C 2.437 179.070 176.870 -0.394 0.000 1.074 282 L CA 1.913 56.460 54.840 -0.488 0.000 0.763 282 L CB -0.897 41.021 42.059 -0.235 0.000 0.890 282 L HN 0.335 nan 8.230 nan 0.000 0.434 283 L N -0.667 120.486 121.223 -0.117 0.000 2.081 283 L HA -0.219 4.121 4.340 0.000 0.000 0.212 283 L C 2.524 179.394 176.870 0.000 0.000 1.080 283 L CA 1.088 55.924 54.840 -0.007 0.000 0.754 283 L CB -0.700 41.369 42.059 0.015 0.000 0.893 283 L HN 0.302 nan 8.230 nan 0.000 0.433 284 E N -0.105 120.069 120.200 -0.044 0.000 2.358 284 E HA -0.000 4.350 4.350 0.000 0.000 0.195 284 E C 2.128 178.758 176.600 0.051 0.000 1.010 284 E CA 0.737 57.159 56.400 0.036 0.000 0.856 284 E CB 0.147 29.864 29.700 0.027 0.000 0.795 284 E HN 0.558 nan 8.360 nan 0.000 0.504 285 I N -0.533 119.987 120.570 -0.084 0.000 2.522 285 I HA -0.109 4.061 4.170 0.000 0.000 0.240 285 I C 0.910 177.196 176.117 0.282 0.000 1.078 285 I CA 0.253 61.561 61.300 0.014 0.000 1.422 285 I CB -0.050 37.741 38.000 -0.349 0.000 1.188 285 I HN -0.070 nan 8.210 nan 0.000 0.442 286 F N 1.507 121.555 119.950 0.164 0.000 2.738 286 F HA 0.081 4.608 4.527 0.000 0.000 0.301 286 F C 0.755 176.558 175.800 0.005 0.000 1.269 286 F CA 0.514 58.572 58.000 0.096 0.000 1.441 286 F CB -1.595 37.427 39.000 0.037 0.000 1.101 286 F HN 0.015 nan 8.300 nan 0.000 0.545 287 T N -1.829 112.863 114.554 0.231 0.000 2.661 287 T HA 0.185 4.535 4.350 0.000 0.000 0.305 287 T C -1.108 173.761 174.700 0.282 0.000 1.535 287 T CA -0.597 61.545 62.100 0.071 0.000 1.000 287 T CB 1.804 70.713 68.868 0.069 0.000 1.811 287 T HN -0.174 nan 8.240 nan 0.000 0.471 288 D N 0.249 120.791 120.400 0.238 0.000 2.837 288 D HA 0.267 4.907 4.640 0.000 0.000 0.340 288 D C 1.606 178.012 176.300 0.177 0.000 1.451 288 D CA 0.620 54.788 54.000 0.280 0.000 0.798 288 D CB -0.013 41.006 40.800 0.365 0.000 1.169 288 D HN 0.433 nan 8.370 nan 0.000 0.449 289 S N 0.082 115.875 115.700 0.155 0.000 2.502 289 S HA -0.321 4.149 4.470 0.000 0.000 0.288 289 S C 2.029 176.698 174.600 0.116 0.000 1.186 289 S CA 2.336 60.609 58.200 0.121 0.000 1.182 289 S CB -0.870 62.402 63.200 0.120 0.000 1.135 289 S HN 0.808 nan 8.310 nan 0.000 0.442 290 G N -0.109 108.778 108.800 0.145 0.000 2.176 290 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 290 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 290 G C 0.378 175.352 174.900 0.123 0.000 0.979 290 G CA 0.601 45.767 45.100 0.110 0.000 0.641 290 G HN 1.830 nan 8.290 nan 0.000 0.530 291 V N -0.189 119.814 119.914 0.148 0.000 2.973 291 V HA 0.925 5.045 4.120 0.000 0.000 0.314 291 V C 1.193 177.382 176.094 0.160 0.000 1.066 291 V CA 1.279 63.644 62.300 0.108 0.000 1.021 291 V CB 1.413 33.267 31.823 0.052 0.000 1.076 291 V HN 2.449 nan 8.190 nan 0.000 0.462 292 G N 3.223 112.071 108.800 0.079 0.000 2.632 292 G HA2 -0.107 3.853 3.960 0.000 0.000 0.224 292 G HA3 -0.107 3.853 3.960 0.000 0.000 0.224 292 G C -0.151 174.850 174.900 0.169 0.000 1.341 292 G CA -0.149 44.981 45.100 0.051 0.000 0.880 292 G HN 1.653 nan 8.290 nan 0.000 0.566 293 T N 0.988 115.662 114.554 0.200 0.000 2.912 293 T HA 0.517 4.867 4.350 0.000 0.000 0.326 293 T C -0.319 174.540 174.700 0.265 0.000 1.080 293 T CA -0.202 62.002 62.100 0.174 0.000 1.000 293 T CB 1.292 70.210 68.868 0.083 0.000 1.008 293 T HN 0.915 nan 8.240 nan 0.000 0.473 294 L N 5.181 126.462 121.223 0.095 0.000 2.307 294 L HA 0.622 4.962 4.340 0.000 0.000 0.282 294 L C -0.962 175.871 176.870 -0.062 0.000 1.051 294 L CA -0.562 54.189 54.840 -0.148 0.000 0.804 294 L CB 0.499 42.269 42.059 -0.482 0.000 1.197 294 L HN 0.477 nan 8.230 nan 0.000 0.431 295 I N 4.602 125.145 120.570 -0.045 0.000 2.382 295 I HA 0.412 4.582 4.170 0.000 0.000 0.286 295 I C 0.280 176.380 176.117 -0.029 0.000 1.002 295 I CA -0.169 61.118 61.300 -0.021 0.000 1.135 295 I CB 1.097 39.098 38.000 0.002 0.000 1.288 295 I HN 0.811 nan 8.210 nan 0.000 0.448 296 S N 4.980 120.664 115.700 -0.026 0.000 2.788 296 S HA 0.506 4.976 4.470 0.000 0.000 0.291 296 S C 0.082 174.676 174.600 -0.010 0.000 1.061 296 S CA -0.501 57.687 58.200 -0.020 0.000 0.923 296 S CB 1.804 64.990 63.200 -0.024 0.000 1.339 296 S HN 0.517 nan 8.310 nan 0.000 0.591 297 N N -0.324 118.372 118.700 -0.008 0.000 2.588 297 N HA 0.393 5.133 4.740 0.000 0.000 0.298 297 N C 0.034 175.541 175.510 -0.005 0.000 1.718 297 N CA -0.235 52.813 53.050 -0.005 0.000 0.888 297 N CB -0.100 38.386 38.487 -0.002 0.000 1.389 297 N HN 0.629 nan 8.380 nan 0.000 0.491 298 R N -2.406 118.091 120.500 -0.006 0.000 3.331 298 R HA -0.217 4.123 4.340 0.000 0.000 0.316 298 R C 0.203 176.500 176.300 -0.005 0.000 0.631 298 R CA 1.905 58.002 56.100 -0.005 0.000 1.595 298 R CB -1.512 28.787 30.300 -0.003 0.000 1.609 298 R HN 0.405 nan 8.270 nan 0.000 0.455 299 K N 0.000 120.396 120.400 -0.006 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 nan 56.287 nan 0.000 0.838 299 K CB 0.000 nan 32.500 nan 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543