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 1l8w_1_D DATA FIRST_RESID 32 DATA SEQUENCE KFYQSVIQLG NGFLDVFTSF GGLVAEAFGF KSDPKKSDVK TYFTTVAAKL DATA SEQUENCE EKTKTDLNSX XXXXXXXXXX XXXXXXXXXX XTAVEGAIKE VSELLDKLVK DATA SEQUENCE AVKTAEGASS GTAAIGEVVA DADAAKVADK ASVKGIAKGI KEIVEAAGGS DATA SEQUENCE EKLKAVAAAK GENNKGAGKL FGKAGAAAHG DSEAASKAAG AVSAVSGEQI DATA SEQUENCE LSAIVTAADA AEQDGKKPEE AKNPIAAAIG DKDGGAEFGQ DEXKKDDQIA DATA SEQUENCE AAIALRGXAK DGKFAVKDGE KEKAEGAIKG AAESAVRKVL GAITGLIGDA DATA SEQUENCE VSSGLRKVGD SVKAASKETP PA 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.599 176.600 -0.001 0.000 0.988 32 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 32 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 33 F N 1.955 121.922 119.950 0.028 0.000 2.977 33 F HA 0.750 5.277 4.527 0.000 0.000 0.317 33 F C 0.357 176.238 175.800 0.135 0.000 1.425 33 F CA -0.353 57.692 58.000 0.074 0.000 1.038 33 F CB 0.337 39.370 39.000 0.055 0.000 1.797 33 F HN 0.382 nan 8.300 nan 0.000 0.442 34 Y N -1.423 119.234 120.300 0.594 0.000 2.951 34 Y HA 0.071 4.621 4.550 0.000 0.000 0.332 34 Y C 1.657 177.732 175.900 0.291 0.000 0.908 34 Y CA -0.201 58.100 58.100 0.334 0.000 0.993 34 Y CB -0.508 38.036 38.460 0.140 0.000 1.417 34 Y HN 0.537 nan 8.280 nan 0.000 0.545 35 Q N -0.275 119.765 119.800 0.400 0.000 2.297 35 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 35 Q C 1.661 177.681 176.000 0.034 0.000 0.981 35 Q CA 1.628 57.507 55.803 0.126 0.000 0.876 35 Q CB -0.142 28.596 28.738 -0.000 0.000 0.921 35 Q HN 0.222 nan 8.270 nan 0.000 0.446 36 S N -0.198 115.509 115.700 0.012 0.000 2.584 36 S HA -0.055 4.415 4.470 0.000 0.000 0.240 36 S C 1.555 176.196 174.600 0.069 0.000 0.975 36 S CA 0.688 58.881 58.200 -0.011 0.000 0.949 36 S CB 0.171 63.397 63.200 0.044 0.000 0.761 36 S HN 0.203 nan 8.310 nan 0.000 0.536 37 V N -0.272 119.717 119.914 0.125 0.000 3.219 37 V HA 0.198 4.319 4.120 0.000 0.000 0.240 37 V C 1.736 177.886 176.094 0.094 0.000 1.222 37 V CA 0.085 62.456 62.300 0.118 0.000 1.181 37 V CB -0.286 31.643 31.823 0.176 0.000 0.941 37 V HN 0.355 nan 8.190 nan 0.000 0.471 38 I N 0.555 121.184 120.570 0.099 0.000 2.090 38 I HA -0.236 3.934 4.170 0.000 0.000 0.236 38 I C 1.882 178.028 176.117 0.048 0.000 1.064 38 I CA 1.714 63.051 61.300 0.061 0.000 1.324 38 I CB -0.234 37.796 38.000 0.050 0.000 1.044 38 I HN 0.318 nan 8.210 nan 0.000 0.399 39 Q N 0.815 120.636 119.800 0.035 0.000 2.259 39 Q HA 0.062 4.402 4.340 0.000 0.000 0.228 39 Q C 1.230 177.250 176.000 0.034 0.000 0.909 39 Q CA 0.053 55.871 55.803 0.026 0.000 0.948 39 Q CB 0.462 29.203 28.738 0.005 0.000 1.041 39 Q HN 0.508 nan 8.270 nan 0.000 0.445 40 L N -1.883 119.371 121.223 0.051 0.000 2.638 40 L HA 0.255 4.595 4.340 0.000 0.000 0.195 40 L C 1.681 178.613 176.870 0.104 0.000 1.065 40 L CA 1.352 56.228 54.840 0.061 0.000 0.859 40 L CB -0.660 41.426 42.059 0.044 0.000 1.269 40 L HN 0.256 nan 8.230 nan 0.000 0.484 41 G N 0.518 109.379 108.800 0.102 0.000 2.421 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 41 G C 1.349 176.363 174.900 0.190 0.000 1.143 41 G CA 0.615 45.811 45.100 0.161 0.000 0.784 41 G HN 0.416 nan 8.290 nan 0.000 0.541 42 N N 1.494 120.260 118.700 0.109 0.000 2.223 42 N HA -0.082 4.658 4.740 0.000 0.000 0.185 42 N C 2.328 177.884 175.510 0.076 0.000 1.016 42 N CA 1.566 54.660 53.050 0.075 0.000 0.863 42 N CB -0.451 38.064 38.487 0.046 0.000 0.983 42 N HN 0.255 nan 8.380 nan 0.000 0.429 43 G N -0.497 108.361 108.800 0.096 0.000 2.403 43 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 43 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 43 G C 1.359 176.334 174.900 0.123 0.000 1.154 43 G CA 0.281 45.434 45.100 0.089 0.000 0.784 43 G HN 0.376 nan 8.290 nan 0.000 0.538 44 F N 1.359 121.330 119.950 0.036 0.000 2.171 44 F HA 0.058 4.585 4.527 0.000 0.000 0.300 44 F C 2.175 178.027 175.800 0.086 0.000 1.090 44 F CA 1.057 59.090 58.000 0.054 0.000 1.293 44 F CB -0.332 38.692 39.000 0.040 0.000 1.013 44 F HN 0.099 nan 8.300 nan 0.000 0.486 45 L N 0.273 121.425 121.223 -0.119 0.000 2.051 45 L HA -0.287 4.053 4.340 0.000 0.000 0.214 45 L C 1.967 178.751 176.870 -0.143 0.000 1.076 45 L CA 2.210 56.929 54.840 -0.202 0.000 0.758 45 L CB -0.692 41.340 42.059 -0.045 0.000 0.890 45 L HN 0.182 nan 8.230 nan 0.000 0.433 46 D N -0.711 119.650 120.400 -0.065 0.000 2.103 46 D HA -0.141 4.499 4.640 0.000 0.000 0.199 46 D C 2.244 178.529 176.300 -0.025 0.000 0.978 46 D CA 1.363 55.350 54.000 -0.021 0.000 0.829 46 D CB -0.266 40.536 40.800 0.004 0.000 0.981 46 D HN 0.284 nan 8.370 nan 0.000 0.464 47 V N 0.918 120.803 119.914 -0.048 0.000 2.688 47 V HA -0.217 3.903 4.120 0.000 0.000 0.256 47 V C 1.938 177.981 176.094 -0.085 0.000 1.084 47 V CA 1.136 63.414 62.300 -0.037 0.000 1.103 47 V CB -0.502 31.333 31.823 0.021 0.000 0.688 47 V HN 0.069 nan 8.190 nan 0.000 0.480 48 F N 0.639 120.383 119.950 -0.343 0.000 2.374 48 F HA 0.004 4.531 4.527 0.000 0.000 0.291 48 F C 2.338 178.096 175.800 -0.070 0.000 1.084 48 F CA 1.391 59.209 58.000 -0.302 0.000 1.413 48 F CB -0.261 38.374 39.000 -0.609 0.000 1.099 48 F HN 0.063 nan 8.300 nan 0.000 0.534 49 T N -1.107 113.560 114.554 0.188 0.000 2.746 49 T HA -0.207 4.143 4.350 0.000 0.000 0.267 49 T C 1.943 176.699 174.700 0.094 0.000 1.039 49 T CA 1.690 63.882 62.100 0.154 0.000 1.142 49 T CB -0.633 68.277 68.868 0.070 0.000 0.866 49 T HN 0.190 nan 8.240 nan 0.000 0.444 50 S N 0.192 115.927 115.700 0.059 0.000 2.805 50 S HA 0.065 4.535 4.470 0.000 0.000 0.230 50 S C 0.667 175.310 174.600 0.073 0.000 0.968 50 S CA -0.143 58.083 58.200 0.043 0.000 0.976 50 S CB -0.701 62.517 63.200 0.030 0.000 0.787 50 S HN 0.446 nan 8.310 nan 0.000 0.533 51 F N 0.165 120.026 119.950 -0.149 0.000 2.688 51 F HA 0.465 4.992 4.527 0.000 0.000 0.310 51 F C 1.551 177.255 175.800 -0.160 0.000 1.098 51 F CA -0.245 57.618 58.000 -0.228 0.000 1.228 51 F CB 0.033 38.733 39.000 -0.500 0.000 1.042 51 F HN 0.206 nan 8.300 nan 0.000 0.557 52 G N -0.323 108.417 108.800 -0.101 0.000 2.985 52 G HA2 0.045 4.005 3.960 0.000 0.000 0.209 52 G HA3 0.045 4.005 3.960 0.000 0.000 0.209 52 G C 1.772 176.587 174.900 -0.140 0.000 1.165 52 G CA 0.485 45.519 45.100 -0.110 0.000 0.776 52 G HN 0.475 nan 8.290 nan 0.000 0.541 53 G N 0.943 109.649 108.800 -0.157 0.000 2.470 53 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 53 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 53 G C 1.469 176.274 174.900 -0.158 0.000 1.121 53 G CA 0.530 45.556 45.100 -0.124 0.000 0.766 53 G HN 0.375 nan 8.290 nan 0.000 0.553 54 L N 0.340 121.397 121.223 -0.277 0.000 2.446 54 L HA 0.165 4.505 4.340 0.000 0.000 0.219 54 L C 2.659 179.420 176.870 -0.182 0.000 1.116 54 L CA 0.278 54.960 54.840 -0.264 0.000 0.844 54 L CB -0.303 41.481 42.059 -0.458 0.000 0.970 54 L HN 0.014 nan 8.230 nan 0.000 0.457 55 V N 0.163 119.975 119.914 -0.169 0.000 2.222 55 V HA -0.168 3.952 4.120 0.000 0.000 0.240 55 V C 1.551 177.616 176.094 -0.048 0.000 1.040 55 V CA 1.344 63.590 62.300 -0.090 0.000 0.988 55 V CB -0.910 30.878 31.823 -0.058 0.000 0.633 55 V HN 0.386 nan 8.190 nan 0.000 0.452 56 A N 1.213 124.012 122.820 -0.035 0.000 2.545 56 A HA 0.229 4.549 4.320 0.000 0.000 0.297 56 A C 0.188 177.769 177.584 -0.005 0.000 1.340 56 A CA 0.095 52.125 52.037 -0.012 0.000 1.016 56 A CB -0.575 18.422 19.000 -0.005 0.000 1.122 56 A HN 0.482 nan 8.150 nan 0.000 0.537 57 E N 2.155 122.358 120.200 0.005 0.000 2.316 57 E HA 0.540 4.890 4.350 0.000 0.000 0.275 57 E C 0.106 176.733 176.600 0.045 0.000 1.029 57 E CA 0.365 56.777 56.400 0.020 0.000 0.871 57 E CB 0.994 30.705 29.700 0.018 0.000 1.022 57 E HN 0.702 nan 8.360 nan 0.000 0.418 58 A N 4.120 126.973 122.820 0.055 0.000 2.294 58 A HA 0.459 4.779 4.320 0.000 0.000 0.330 58 A C -0.092 177.567 177.584 0.126 0.000 1.133 58 A CA -0.618 51.475 52.037 0.094 0.000 0.836 58 A CB 0.417 19.464 19.000 0.078 0.000 1.190 58 A HN 0.843 nan 8.150 nan 0.000 0.492 59 F N 0.842 120.806 119.950 0.023 0.000 2.714 59 F HA 0.362 4.889 4.527 0.000 0.000 0.294 59 F C 1.702 177.525 175.800 0.038 0.000 1.120 59 F CA 1.429 59.440 58.000 0.017 0.000 1.398 59 F CB 0.378 39.396 39.000 0.030 0.000 1.120 59 F HN 0.926 nan 8.300 nan 0.000 0.589 60 G N 0.765 109.699 108.800 0.222 0.000 2.550 60 G HA2 -0.427 3.533 3.960 0.000 0.000 0.233 60 G HA3 -0.427 3.533 3.960 0.000 0.000 0.233 60 G C 0.910 176.035 174.900 0.376 0.000 1.170 60 G CA 0.515 45.722 45.100 0.177 0.000 0.693 60 G HN 0.892 nan 8.290 nan 0.000 0.512 61 F N -0.649 119.512 119.950 0.352 0.000 1.819 61 F HA -0.210 4.317 4.527 0.000 0.000 0.537 61 F C 1.607 177.654 175.800 0.412 0.000 0.497 61 F CA 1.837 60.082 58.000 0.409 0.000 2.121 61 F CB -1.502 37.598 39.000 0.166 0.000 2.957 61 F HN 0.387 nan 8.300 nan 0.000 0.236 62 K N 1.035 121.410 120.400 -0.042 0.000 2.200 62 K HA -0.392 3.928 4.320 0.000 0.000 0.206 62 K C 1.168 177.598 176.600 -0.282 0.000 0.782 62 K CA 2.789 58.929 56.287 -0.246 0.000 1.047 62 K CB -1.405 30.889 32.500 -0.343 0.000 0.989 62 K HN 0.640 nan 8.250 nan 0.000 0.595 63 S N 0.258 115.924 115.700 -0.057 0.000 3.445 63 S HA -0.178 4.292 4.470 0.000 0.000 0.319 63 S C 0.012 174.569 174.600 -0.073 0.000 1.209 63 S CA 1.142 59.395 58.200 0.089 0.000 0.934 63 S CB -0.988 62.173 63.200 -0.065 0.000 0.999 63 S HN 0.687 nan 8.310 nan 0.000 0.582 64 D N -0.492 119.831 120.400 -0.128 0.000 3.868 64 D HA 0.197 4.837 4.640 0.000 0.000 0.283 64 D C -2.767 173.466 176.300 -0.111 0.000 1.439 64 D CA -0.859 53.081 54.000 -0.099 0.000 0.760 64 D CB 0.469 41.211 40.800 -0.098 0.000 1.335 64 D HN 0.133 nan 8.370 nan 0.000 0.737 65 P HA 0.053 nan 4.420 nan 0.000 0.271 65 P C -0.594 176.657 177.300 -0.081 0.000 1.212 65 P CA 0.338 63.353 63.100 -0.142 0.000 0.788 65 P CB 0.596 32.203 31.700 -0.154 0.000 0.865 66 K N 0.362 120.720 120.400 -0.070 0.000 2.498 66 K HA 0.248 4.568 4.320 0.000 0.000 0.254 66 K C 0.396 176.982 176.600 -0.024 0.000 0.933 66 K CA -0.587 55.678 56.287 -0.037 0.000 0.806 66 K CB 1.197 33.678 32.500 -0.031 0.000 1.301 66 K HN 0.080 nan 8.250 nan 0.000 0.432 67 K N 0.182 120.578 120.400 -0.006 0.000 2.442 67 K HA -0.106 4.214 4.320 0.000 0.000 0.198 67 K C 1.084 177.699 176.600 0.026 0.000 1.044 67 K CA 1.445 57.739 56.287 0.012 0.000 0.948 67 K CB 0.049 32.558 32.500 0.014 0.000 0.762 67 K HN 0.641 nan 8.250 nan 0.000 0.472 68 S N 0.631 116.340 115.700 0.014 0.000 2.446 68 S HA -0.069 4.401 4.470 0.000 0.000 0.225 68 S C 1.412 176.028 174.600 0.026 0.000 1.016 68 S CA 0.624 58.838 58.200 0.024 0.000 0.943 68 S CB 0.074 63.281 63.200 0.013 0.000 0.786 68 S HN 0.151 nan 8.310 nan 0.000 0.508 69 D N 1.742 122.143 120.400 0.002 0.000 2.183 69 D HA 0.007 4.647 4.640 0.000 0.000 0.203 69 D C 2.095 178.396 176.300 0.002 0.000 0.969 69 D CA 0.827 54.821 54.000 -0.010 0.000 0.842 69 D CB -0.217 40.551 40.800 -0.053 0.000 0.957 69 D HN 0.310 nan 8.370 nan 0.000 0.484 70 V N 1.516 121.432 119.914 0.003 0.000 2.287 70 V HA -0.260 3.860 4.120 0.000 0.000 0.248 70 V C 2.500 178.667 176.094 0.122 0.000 1.053 70 V CA 1.683 63.986 62.300 0.004 0.000 1.027 70 V CB -0.463 31.404 31.823 0.074 0.000 0.646 70 V HN 0.158 nan 8.190 nan 0.000 0.447 71 K N -0.573 119.938 120.400 0.186 0.000 2.148 71 K HA -0.160 4.160 4.320 0.000 0.000 0.204 71 K C 2.203 178.909 176.600 0.178 0.000 1.050 71 K CA 1.679 58.121 56.287 0.258 0.000 0.942 71 K CB -0.208 32.383 32.500 0.152 0.000 0.724 71 K HN 0.468 nan 8.250 nan 0.000 0.446 72 T N 0.265 114.874 114.554 0.092 0.000 2.708 72 T HA -0.182 4.168 4.350 0.000 0.000 0.266 72 T C 1.332 176.049 174.700 0.028 0.000 1.037 72 T CA 1.450 63.581 62.100 0.051 0.000 1.146 72 T CB -0.438 68.446 68.868 0.027 0.000 0.865 72 T HN 0.348 nan 8.240 nan 0.000 0.435 73 Y N 1.342 121.556 120.300 -0.142 0.000 2.040 73 Y HA -0.247 4.304 4.550 0.000 0.000 0.275 73 Y C 1.853 177.631 175.900 -0.202 0.000 1.171 73 Y CA 1.426 59.376 58.100 -0.249 0.000 1.123 73 Y CB -0.778 37.407 38.460 -0.459 0.000 0.963 73 Y HN 0.207 nan 8.280 nan 0.000 0.493 74 F N -0.231 119.698 119.950 -0.034 0.000 2.171 74 F HA -0.204 4.323 4.527 0.000 0.000 0.300 74 F C 2.526 178.256 175.800 -0.117 0.000 1.090 74 F CA 1.881 59.817 58.000 -0.107 0.000 1.293 74 F CB -1.365 37.644 39.000 0.015 0.000 1.013 74 F HN -0.012 nan 8.300 nan 0.000 0.486 75 T N -1.212 113.402 114.554 0.101 0.000 2.777 75 T HA -0.154 4.196 4.350 0.000 0.000 0.266 75 T C 2.016 176.703 174.700 -0.022 0.000 1.040 75 T CA 1.961 64.085 62.100 0.041 0.000 1.141 75 T CB -0.576 68.317 68.868 0.041 0.000 0.868 75 T HN 0.245 nan 8.240 nan 0.000 0.444 76 T N 1.791 116.300 114.554 -0.075 0.000 2.821 76 T HA -0.036 4.314 4.350 0.000 0.000 0.267 76 T C 2.180 176.798 174.700 -0.137 0.000 1.046 76 T CA 0.712 62.752 62.100 -0.101 0.000 1.139 76 T CB -0.418 68.377 68.868 -0.121 0.000 0.871 76 T HN 0.149 nan 8.240 nan 0.000 0.454 77 V N 1.901 121.682 119.914 -0.222 0.000 2.229 77 V HA -0.108 4.012 4.120 0.000 0.000 0.243 77 V C 2.862 178.911 176.094 -0.074 0.000 1.042 77 V CA 1.672 63.850 62.300 -0.202 0.000 1.000 77 V CB -1.229 30.412 31.823 -0.303 0.000 0.637 77 V HN 0.502 nan 8.190 nan 0.000 0.446 78 A N -0.527 122.276 122.820 -0.029 0.000 2.272 78 A HA 0.038 4.358 4.320 0.000 0.000 0.213 78 A C 2.125 179.705 177.584 -0.006 0.000 1.183 78 A CA 1.790 53.827 52.037 -0.000 0.000 0.719 78 A CB -0.539 18.472 19.000 0.018 0.000 0.771 78 A HN 0.588 nan 8.150 nan 0.000 0.484 79 A N 0.105 122.913 122.820 -0.021 0.000 1.878 79 A HA 0.087 4.407 4.320 0.000 0.000 0.215 79 A C 1.941 179.519 177.584 -0.010 0.000 1.310 79 A CA 1.068 53.096 52.037 -0.015 0.000 0.612 79 A CB -0.374 18.612 19.000 -0.023 0.000 0.989 79 A HN 0.380 nan 8.150 nan 0.000 0.472 80 K N 0.151 120.539 120.400 -0.019 0.000 2.218 80 K HA -0.091 4.230 4.320 0.000 0.000 0.205 80 K C 1.808 178.422 176.600 0.023 0.000 1.046 80 K CA 1.196 57.481 56.287 -0.003 0.000 0.933 80 K CB -0.471 32.018 32.500 -0.019 0.000 0.728 80 K HN 0.446 nan 8.250 nan 0.000 0.454 81 L N 0.828 122.063 121.223 0.019 0.000 2.017 81 L HA -0.194 4.146 4.340 0.000 0.000 0.208 81 L C 2.272 179.155 176.870 0.022 0.000 1.073 81 L CA 1.447 56.308 54.840 0.035 0.000 0.745 81 L CB -0.488 41.588 42.059 0.028 0.000 0.894 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 E N 0.191 120.399 120.200 0.013 0.000 2.077 82 E HA -0.266 4.084 4.350 0.000 0.000 0.193 82 E C 2.041 178.647 176.600 0.011 0.000 0.989 82 E CA 1.158 57.563 56.400 0.010 0.000 0.800 82 E CB -0.028 29.676 29.700 0.006 0.000 0.746 82 E HN 0.338 nan 8.360 nan 0.000 0.452 83 K N 0.720 121.127 120.400 0.012 0.000 1.975 83 K HA -0.227 4.093 4.320 0.000 0.000 0.225 83 K C 2.365 178.974 176.600 0.016 0.000 1.050 83 K CA 2.643 58.938 56.287 0.014 0.000 0.992 83 K CB -0.523 31.985 32.500 0.014 0.000 0.738 83 K HN 0.185 nan 8.250 nan 0.000 0.446 84 T N -0.647 113.919 114.554 0.021 0.000 2.751 84 T HA -0.252 4.098 4.350 0.000 0.000 0.268 84 T C 1.905 176.610 174.700 0.008 0.000 1.045 84 T CA 1.993 64.100 62.100 0.013 0.000 1.142 84 T CB -0.308 68.561 68.868 0.001 0.000 0.851 84 T HN 0.429 nan 8.240 nan 0.000 0.474 85 K N 0.386 120.791 120.400 0.008 0.000 2.001 85 K HA -0.102 4.218 4.320 0.000 0.000 0.208 85 K C 2.678 179.286 176.600 0.012 0.000 1.048 85 K CA 1.698 57.990 56.287 0.007 0.000 0.932 85 K CB -0.680 31.823 32.500 0.006 0.000 0.715 85 K HN 0.343 nan 8.250 nan 0.000 0.437 86 T N 0.516 115.077 114.554 0.012 0.000 2.867 86 T HA -0.109 4.241 4.350 0.000 0.000 0.268 86 T C 0.905 175.615 174.700 0.017 0.000 1.057 86 T CA 1.934 64.041 62.100 0.013 0.000 1.136 86 T CB -0.285 68.589 68.868 0.010 0.000 0.874 86 T HN 0.309 nan 8.240 nan 0.000 0.466 87 D N 0.594 121.006 120.400 0.020 0.000 2.149 87 D HA -0.002 4.638 4.640 0.000 0.000 0.201 87 D C 1.897 178.221 176.300 0.039 0.000 0.972 87 D CA 0.474 54.490 54.000 0.027 0.000 0.835 87 D CB -0.358 40.458 40.800 0.026 0.000 0.966 87 D HN 0.234 nan 8.370 nan 0.000 0.476 88 L N 0.948 122.196 121.223 0.043 0.000 2.043 88 L HA -0.173 4.167 4.340 0.000 0.000 0.212 88 L C 0.931 177.831 176.870 0.051 0.000 1.075 88 L CA 1.800 56.678 54.840 0.064 0.000 0.752 88 L CB -0.617 41.473 42.059 0.053 0.000 0.891 88 L HN -0.048 nan 8.230 nan 0.000 0.432 89 N N -1.326 117.393 118.700 0.032 0.000 2.521 89 N HA 0.004 4.744 4.740 0.000 0.000 0.188 89 N C 0.441 175.964 175.510 0.022 0.000 1.146 89 N CA 0.425 53.488 53.050 0.023 0.000 0.893 89 N CB 0.046 38.542 38.487 0.015 0.000 0.975 89 N HN 0.300 nan 8.380 nan 0.000 0.451 114 A N 1.533 124.343 122.820 -0.017 0.000 1.986 114 A HA 0.100 4.420 4.320 0.000 0.000 0.220 114 A C 2.330 179.896 177.584 -0.030 0.000 1.171 114 A CA 2.258 54.282 52.037 -0.021 0.000 0.640 114 A CB -1.037 17.950 19.000 -0.021 0.000 0.811 114 A HN 0.627 nan 8.150 nan 0.000 0.451 115 V N -0.120 119.774 119.914 -0.035 0.000 2.488 115 V HA -0.184 3.936 4.120 0.000 0.000 0.246 115 V C 2.081 178.149 176.094 -0.043 0.000 1.046 115 V CA 1.908 64.177 62.300 -0.052 0.000 1.053 115 V CB -0.793 30.996 31.823 -0.056 0.000 0.679 115 V HN 0.657 nan 8.190 nan 0.000 0.458 116 E N 0.654 120.838 120.200 -0.027 0.000 2.427 116 E HA -0.009 4.341 4.350 0.000 0.000 0.196 116 E C 2.097 178.687 176.600 -0.017 0.000 1.028 116 E CA 0.767 57.156 56.400 -0.018 0.000 0.864 116 E CB -0.143 29.551 29.700 -0.011 0.000 0.813 116 E HN 0.633 nan 8.360 nan 0.000 0.514 117 G N 0.637 109.426 108.800 -0.020 0.000 2.838 117 G HA2 0.091 4.051 3.960 0.000 0.000 0.210 117 G HA3 0.091 4.051 3.960 0.000 0.000 0.210 117 G C 1.426 176.315 174.900 -0.019 0.000 1.153 117 G CA 0.464 45.554 45.100 -0.016 0.000 0.778 117 G HN 0.276 nan 8.290 nan 0.000 0.539 118 A N 0.640 123.443 122.820 -0.028 0.000 1.943 118 A HA 0.326 4.647 4.320 0.000 0.000 0.213 118 A C 2.180 179.748 177.584 -0.026 0.000 1.181 118 A CA 0.323 52.341 52.037 -0.033 0.000 0.653 118 A CB -0.126 18.841 19.000 -0.055 0.000 0.833 118 A HN 0.280 nan 8.150 nan 0.000 0.451 119 I N -0.176 120.379 120.570 -0.025 0.000 2.394 119 I HA -0.229 3.941 4.170 0.000 0.000 0.251 119 I C 2.238 178.351 176.117 -0.006 0.000 1.136 119 I CA 1.231 62.524 61.300 -0.012 0.000 1.425 119 I CB -0.191 37.804 38.000 -0.007 0.000 1.079 119 I HN 0.286 nan 8.210 nan 0.000 0.425 120 K N 0.406 120.801 120.400 -0.008 0.000 2.103 120 K HA -0.190 4.130 4.320 0.000 0.000 0.204 120 K C 1.997 178.594 176.600 -0.005 0.000 1.052 120 K CA 1.048 57.332 56.287 -0.005 0.000 0.945 120 K CB -0.074 32.423 32.500 -0.005 0.000 0.722 120 K HN 0.097 nan 8.250 nan 0.000 0.443 121 E N 1.065 121.261 120.200 -0.007 0.000 2.110 121 E HA -0.144 4.207 4.350 0.000 0.000 0.193 121 E C 1.720 178.317 176.600 -0.004 0.000 0.988 121 E CA 1.110 57.507 56.400 -0.005 0.000 0.804 121 E CB 0.064 29.759 29.700 -0.007 0.000 0.745 121 E HN 0.009 nan 8.360 nan 0.000 0.458 122 V N -0.285 119.626 119.914 -0.006 0.000 2.302 122 V HA -0.144 3.976 4.120 0.000 0.000 0.243 122 V C 2.304 178.394 176.094 -0.007 0.000 1.036 122 V CA 1.625 63.920 62.300 -0.008 0.000 1.020 122 V CB -0.646 31.170 31.823 -0.010 0.000 0.657 122 V HN 0.207 nan 8.190 nan 0.000 0.453 123 S N -0.087 115.610 115.700 -0.004 0.000 2.387 123 S HA -0.263 4.207 4.470 0.000 0.000 0.230 123 S C 2.058 176.658 174.600 -0.000 0.000 1.035 123 S CA 1.754 59.953 58.200 -0.001 0.000 1.014 123 S CB -0.382 62.819 63.200 0.001 0.000 0.836 123 S HN 0.710 nan 8.310 nan 0.000 0.466 124 E N 1.096 121.296 120.200 -0.001 0.000 2.110 124 E HA -0.160 4.190 4.350 0.000 0.000 0.193 124 E C 2.036 178.637 176.600 0.002 0.000 0.988 124 E CA 0.939 57.339 56.400 0.001 0.000 0.804 124 E CB -0.277 29.423 29.700 0.000 0.000 0.745 124 E HN 0.448 nan 8.360 nan 0.000 0.458 125 L N 0.679 121.904 121.223 0.002 0.000 2.095 125 L HA -0.005 4.335 4.340 0.000 0.000 0.204 125 L C 2.326 179.201 176.870 0.007 0.000 1.080 125 L CA 1.077 55.920 54.840 0.005 0.000 0.759 125 L CB -0.321 41.741 42.059 0.004 0.000 0.914 125 L HN 0.114 nan 8.230 nan 0.000 0.439 126 L N -0.204 121.020 121.223 0.003 0.000 2.700 126 L HA -0.109 4.231 4.340 0.000 0.000 0.240 126 L C 1.696 178.570 176.870 0.007 0.000 1.162 126 L CA 0.806 55.649 54.840 0.006 0.000 0.874 126 L CB -0.521 41.538 42.059 -0.001 0.000 1.001 126 L HN 0.471 nan 8.230 nan 0.000 0.447 127 D N -0.386 120.017 120.400 0.006 0.000 2.514 127 D HA -0.059 4.581 4.640 0.000 0.000 0.249 127 D C 1.778 178.080 176.300 0.004 0.000 1.036 127 D CA 0.229 54.232 54.000 0.004 0.000 0.911 127 D CB 0.488 41.289 40.800 0.002 0.000 1.145 127 D HN 0.176 nan 8.370 nan 0.000 0.495 128 K N 0.607 121.010 120.400 0.005 0.000 2.148 128 K HA -0.005 4.315 4.320 0.000 0.000 0.204 128 K C 2.310 178.914 176.600 0.008 0.000 1.050 128 K CA 0.493 56.783 56.287 0.005 0.000 0.942 128 K CB 0.376 32.880 32.500 0.007 0.000 0.724 128 K HN 0.220 nan 8.250 nan 0.000 0.446 129 L N 0.331 121.562 121.223 0.014 0.000 2.034 129 L HA -0.142 4.198 4.340 0.000 0.000 0.203 129 L C 2.386 179.266 176.870 0.017 0.000 1.074 129 L CA 0.744 55.597 54.840 0.022 0.000 0.748 129 L CB -0.598 41.481 42.059 0.032 0.000 0.905 129 L HN -0.093 nan 8.230 nan 0.000 0.439 130 V N 0.389 120.311 119.914 0.014 0.000 2.282 130 V HA -0.358 3.762 4.120 0.000 0.000 0.249 130 V C 2.525 178.618 176.094 -0.001 0.000 1.057 130 V CA 2.190 64.496 62.300 0.009 0.000 1.032 130 V CB -0.723 31.104 31.823 0.007 0.000 0.645 130 V HN 0.470 nan 8.190 nan 0.000 0.447 131 K N 0.315 120.712 120.400 -0.005 0.000 2.211 131 K HA -0.180 4.140 4.320 0.000 0.000 0.204 131 K C 2.059 178.644 176.600 -0.025 0.000 1.047 131 K CA 1.543 57.822 56.287 -0.013 0.000 0.935 131 K CB -0.241 32.253 32.500 -0.010 0.000 0.728 131 K HN 0.471 nan 8.250 nan 0.000 0.452 132 A N 0.307 123.115 122.820 -0.021 0.000 1.935 132 A HA -0.014 4.306 4.320 0.000 0.000 0.214 132 A C 2.132 179.676 177.584 -0.067 0.000 1.178 132 A CA 0.948 52.964 52.037 -0.035 0.000 0.640 132 A CB -0.290 18.702 19.000 -0.013 0.000 0.825 132 A HN 0.137 nan 8.150 nan 0.000 0.447 133 V N 0.722 120.615 119.914 -0.035 0.000 2.343 133 V HA -0.254 3.866 4.120 0.000 0.000 0.247 133 V C 2.496 178.516 176.094 -0.123 0.000 1.051 133 V CA 2.059 64.334 62.300 -0.042 0.000 1.036 133 V CB -0.649 31.210 31.823 0.061 0.000 0.654 133 V HN 0.411 nan 8.190 nan 0.000 0.451 134 K N 0.240 120.600 120.400 -0.068 0.000 2.044 134 K HA -0.195 4.125 4.320 0.000 0.000 0.210 134 K C 2.238 178.772 176.600 -0.111 0.000 1.049 134 K CA 2.152 58.400 56.287 -0.065 0.000 0.927 134 K CB -0.868 31.610 32.500 -0.037 0.000 0.713 134 K HN 0.571 nan 8.250 nan 0.000 0.443 135 T N 1.247 115.727 114.554 -0.123 0.000 2.607 135 T HA -0.197 4.153 4.350 0.000 0.000 0.267 135 T C 1.991 176.564 174.700 -0.212 0.000 1.049 135 T CA 1.936 63.957 62.100 -0.132 0.000 1.162 135 T CB -0.392 68.410 68.868 -0.110 0.000 0.863 135 T HN 0.374 nan 8.240 nan 0.000 0.424 136 A N 1.225 123.823 122.820 -0.370 0.000 1.933 136 A HA -0.152 4.168 4.320 0.000 0.000 0.218 136 A C 2.256 179.443 177.584 -0.662 0.000 1.175 136 A CA 1.984 53.637 52.037 -0.640 0.000 0.628 136 A CB -0.700 17.602 19.000 -1.163 0.000 0.814 136 A HN 0.677 nan 8.150 nan 0.000 0.444 137 E N -0.261 119.626 120.200 -0.521 0.000 2.038 137 E HA -0.179 4.171 4.350 0.000 0.000 0.195 137 E C 1.977 178.557 176.600 -0.034 0.000 1.000 137 E CA 1.378 57.709 56.400 -0.114 0.000 0.803 137 E CB -0.533 29.172 29.700 0.009 0.000 0.750 137 E HN 0.472 nan 8.360 nan 0.000 0.448 138 G N -0.168 108.593 108.800 -0.066 0.000 2.559 138 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 138 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 138 G C 1.383 176.266 174.900 -0.029 0.000 1.126 138 G CA 0.625 45.706 45.100 -0.031 0.000 0.778 138 G HN 0.400 nan 8.290 nan 0.000 0.543 139 A N 0.058 122.845 122.820 -0.055 0.000 2.147 139 A HA 0.373 4.694 4.320 0.000 0.000 0.211 139 A C 1.721 179.312 177.584 0.011 0.000 1.160 139 A CA 0.457 52.474 52.037 -0.033 0.000 0.781 139 A CB 0.213 19.175 19.000 -0.062 0.000 0.842 139 A HN 0.137 nan 8.150 nan 0.000 0.475 140 S N 1.687 117.415 115.700 0.046 0.000 3.697 140 S HA 0.129 4.599 4.470 0.000 0.000 0.207 140 S C 1.012 175.659 174.600 0.079 0.000 1.459 140 S CA 0.382 58.651 58.200 0.115 0.000 1.122 140 S CB -0.404 62.952 63.200 0.259 0.000 1.311 140 S HN 0.641 nan 8.310 nan 0.000 0.487 141 S N 0.285 116.012 115.700 0.045 0.000 2.710 141 S HA 0.240 4.710 4.470 0.000 0.000 0.224 141 S C 0.945 175.559 174.600 0.024 0.000 0.948 141 S CA -0.652 57.567 58.200 0.030 0.000 0.949 141 S CB 0.060 63.270 63.200 0.016 0.000 0.778 141 S HN 0.532 nan 8.310 nan 0.000 0.498 142 G N 0.906 109.724 108.800 0.030 0.000 2.507 142 G HA2 0.436 4.396 3.960 0.000 0.000 0.271 142 G HA3 0.436 4.396 3.960 0.000 0.000 0.271 142 G C 0.681 175.589 174.900 0.014 0.000 1.189 142 G CA 0.065 45.176 45.100 0.017 0.000 0.859 142 G HN 0.404 nan 8.290 nan 0.000 0.542 143 T N -2.025 112.532 114.554 0.005 0.000 3.028 143 T HA 0.497 4.848 4.350 0.000 0.000 0.250 143 T C 1.451 176.149 174.700 -0.003 0.000 0.979 143 T CA 0.896 62.998 62.100 0.002 0.000 1.004 143 T CB -0.301 68.567 68.868 0.001 0.000 1.120 143 T HN 1.022 nan 8.240 nan 0.000 0.482 144 A N 1.860 124.676 122.820 -0.007 0.000 2.504 144 A HA 0.619 4.939 4.320 0.000 0.000 0.242 144 A C 0.767 178.346 177.584 -0.008 0.000 1.100 144 A CA 0.064 52.094 52.037 -0.010 0.000 0.786 144 A CB -0.688 18.301 19.000 -0.018 0.000 1.050 144 A HN 1.084 nan 8.150 nan 0.000 0.512 145 A N 0.626 123.442 122.820 -0.006 0.000 2.320 145 A HA 0.535 4.855 4.320 0.000 0.000 0.287 145 A C 0.281 177.873 177.584 0.013 0.000 1.181 145 A CA -0.523 51.511 52.037 -0.006 0.000 0.831 145 A CB -0.194 18.800 19.000 -0.010 0.000 1.102 145 A HN 0.707 nan 8.150 nan 0.000 0.513 146 I N 2.109 122.684 120.570 0.009 0.000 2.906 146 I HA 0.047 4.217 4.170 0.000 0.000 0.301 146 I C 1.490 177.651 176.117 0.075 0.000 1.221 146 I CA 1.912 63.238 61.300 0.043 0.000 1.435 146 I CB 0.071 38.074 38.000 0.005 0.000 1.345 146 I HN 1.076 nan 8.210 nan 0.000 0.558 147 G N 4.348 113.262 108.800 0.190 0.000 2.132 147 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 147 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 147 G C 0.200 175.206 174.900 0.177 0.000 0.989 147 G CA 0.080 45.292 45.100 0.186 0.000 0.676 147 G HN 0.775 nan 8.290 nan 0.000 0.522 148 E N 0.228 120.527 120.200 0.165 0.000 2.376 148 E HA 0.378 4.728 4.350 0.000 0.000 0.266 148 E C -0.127 176.554 176.600 0.135 0.000 1.009 148 E CA -0.318 56.139 56.400 0.095 0.000 0.902 148 E CB 0.716 30.437 29.700 0.035 0.000 0.972 148 E HN 0.154 nan 8.360 nan 0.000 0.439 149 V N 6.347 126.309 119.914 0.080 0.000 2.357 149 V HA 0.216 4.336 4.120 0.000 0.000 0.284 149 V C -0.057 176.054 176.094 0.028 0.000 1.018 149 V CA -0.702 61.642 62.300 0.072 0.000 0.841 149 V CB 1.259 33.109 31.823 0.045 0.000 0.991 149 V HN 0.584 nan 8.190 nan 0.000 0.437 150 V N 2.659 122.582 119.914 0.014 0.000 2.612 150 V HA 0.954 5.074 4.120 0.000 0.000 0.301 150 V C 0.517 176.608 176.094 -0.004 0.000 1.046 150 V CA -0.126 62.172 62.300 -0.004 0.000 0.946 150 V CB 1.615 33.426 31.823 -0.020 0.000 1.003 150 V HN 0.927 nan 8.190 nan 0.000 0.459 151 A N 2.202 125.017 122.820 -0.008 0.000 2.594 151 A HA 0.514 4.835 4.320 0.000 0.000 0.292 151 A C -0.145 177.431 177.584 -0.014 0.000 1.026 151 A CA -0.353 51.678 52.037 -0.010 0.000 0.983 151 A CB -0.253 18.742 19.000 -0.008 0.000 1.233 151 A HN 0.847 nan 8.150 nan 0.000 0.519 152 D N -0.149 120.242 120.400 -0.015 0.000 2.787 152 D HA 0.474 5.114 4.640 0.000 0.000 0.246 152 D C 1.104 177.393 176.300 -0.018 0.000 1.150 152 D CA 0.234 54.225 54.000 -0.016 0.000 0.864 152 D CB 1.999 42.791 40.800 -0.014 0.000 1.481 152 D HN 0.070 nan 8.370 nan 0.000 0.509 153 A N 2.170 124.979 122.820 -0.019 0.000 1.958 153 A HA -0.227 4.093 4.320 0.000 0.000 0.221 153 A C 1.368 178.942 177.584 -0.017 0.000 1.178 153 A CA 1.566 53.591 52.037 -0.019 0.000 0.642 153 A CB -0.101 18.888 19.000 -0.019 0.000 0.816 153 A HN 0.502 nan 8.150 nan 0.000 0.453 154 D N -0.841 119.550 120.400 -0.015 0.000 2.347 154 D HA 0.210 4.850 4.640 0.000 0.000 0.213 154 D C 1.900 178.191 176.300 -0.016 0.000 0.985 154 D CA 0.920 54.912 54.000 -0.014 0.000 0.879 154 D CB 0.057 40.850 40.800 -0.012 0.000 0.919 154 D HN 0.489 nan 8.370 nan 0.000 0.526 155 A N 0.868 123.677 122.820 -0.018 0.000 2.021 155 A HA 0.308 4.628 4.320 0.000 0.000 0.216 155 A C 1.421 178.988 177.584 -0.029 0.000 1.163 155 A CA 0.393 52.418 52.037 -0.021 0.000 0.676 155 A CB -0.030 18.958 19.000 -0.020 0.000 0.818 155 A HN 0.170 nan 8.150 nan 0.000 0.453 156 A N 0.178 122.981 122.820 -0.028 0.000 2.425 156 A HA 0.522 4.842 4.320 0.000 0.000 0.249 156 A C 0.310 177.875 177.584 -0.032 0.000 1.084 156 A CA 0.114 52.130 52.037 -0.036 0.000 0.781 156 A CB 0.275 19.259 19.000 -0.028 0.000 1.019 156 A HN 0.191 nan 8.150 nan 0.000 0.490 157 K N 1.732 122.107 120.400 -0.041 0.000 2.546 157 K HA 0.390 4.711 4.320 0.000 0.000 0.264 157 K C -1.457 175.124 176.600 -0.032 0.000 0.937 157 K CA -0.588 55.680 56.287 -0.031 0.000 0.833 157 K CB 2.126 34.607 32.500 -0.032 0.000 1.378 157 K HN 0.438 nan 8.250 nan 0.000 0.432 158 V N 2.876 122.782 119.914 -0.013 0.000 2.521 158 V HA 0.153 4.273 4.120 0.000 0.000 0.286 158 V C 0.849 176.937 176.094 -0.009 0.000 1.034 158 V CA -0.433 61.867 62.300 0.000 0.000 1.045 158 V CB 0.697 32.528 31.823 0.014 0.000 0.974 158 V HN 0.844 nan 8.190 nan 0.000 0.480 159 A N 4.367 127.180 122.820 -0.011 0.000 2.555 159 A HA 0.008 4.328 4.320 0.000 0.000 0.233 159 A C 0.700 178.281 177.584 -0.004 0.000 1.060 159 A CA -0.038 51.988 52.037 -0.018 0.000 0.759 159 A CB 0.002 18.994 19.000 -0.013 0.000 0.995 159 A HN 0.929 nan 8.150 nan 0.000 0.506 160 D N 1.771 122.167 120.400 -0.008 0.000 2.368 160 D HA -0.033 4.607 4.640 0.000 0.000 0.268 160 D C 1.402 177.704 176.300 0.004 0.000 1.298 160 D CA 0.269 54.268 54.000 -0.002 0.000 0.938 160 D CB 0.559 41.357 40.800 -0.003 0.000 1.101 160 D HN 0.642 nan 8.370 nan 0.000 0.509 161 K N 3.170 123.573 120.400 0.005 0.000 2.211 161 K HA -0.169 4.152 4.320 0.000 0.000 0.204 161 K C 1.498 178.101 176.600 0.004 0.000 1.047 161 K CA 1.245 57.536 56.287 0.007 0.000 0.935 161 K CB -0.035 32.468 32.500 0.006 0.000 0.728 161 K HN 0.267 nan 8.250 nan 0.000 0.452 162 A N 1.105 123.926 122.820 0.001 0.000 1.970 162 A HA -0.047 4.273 4.320 0.000 0.000 0.216 162 A C 2.242 179.825 177.584 -0.002 0.000 1.170 162 A CA 1.401 53.437 52.037 -0.002 0.000 0.645 162 A CB -0.401 18.597 19.000 -0.003 0.000 0.816 162 A HN 0.422 nan 8.150 nan 0.000 0.447 163 S N -0.711 114.991 115.700 0.003 0.000 2.395 163 S HA -0.066 4.404 4.470 0.000 0.000 0.225 163 S C 1.887 176.496 174.600 0.014 0.000 1.027 163 S CA 1.342 59.547 58.200 0.008 0.000 0.965 163 S CB -0.390 62.818 63.200 0.013 0.000 0.812 163 S HN 0.248 nan 8.310 nan 0.000 0.482 164 V N 2.284 122.207 119.914 0.016 0.000 2.221 164 V HA -0.136 3.984 4.120 0.000 0.000 0.242 164 V C 2.446 178.550 176.094 0.016 0.000 1.041 164 V CA 2.012 64.326 62.300 0.024 0.000 0.995 164 V CB -0.796 31.043 31.823 0.027 0.000 0.635 164 V HN 0.437 nan 8.190 nan 0.000 0.448 165 K N 0.423 120.827 120.400 0.008 0.000 2.089 165 K HA -0.205 4.115 4.320 0.000 0.000 0.210 165 K C 2.185 178.781 176.600 -0.008 0.000 1.048 165 K CA 1.735 58.022 56.287 0.000 0.000 0.926 165 K CB -0.855 31.643 32.500 -0.003 0.000 0.714 165 K HN 0.579 nan 8.250 nan 0.000 0.448 166 G N 1.702 110.495 108.800 -0.012 0.000 2.511 166 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 166 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 166 G C 1.511 176.386 174.900 -0.042 0.000 1.218 166 G CA 1.085 46.167 45.100 -0.029 0.000 0.788 166 G HN 0.171 nan 8.290 nan 0.000 0.560 167 I N 1.684 122.239 120.570 -0.025 0.000 2.185 167 I HA -0.303 3.867 4.170 0.000 0.000 0.246 167 I C 3.304 179.420 176.117 -0.002 0.000 1.088 167 I CA 1.145 62.435 61.300 -0.016 0.000 1.347 167 I CB -0.355 37.682 38.000 0.061 0.000 1.041 167 I HN 0.289 nan 8.210 nan 0.000 0.415 168 A N 1.071 123.897 122.820 0.010 0.000 1.834 168 A HA -0.268 4.052 4.320 0.000 0.000 0.216 168 A C 2.331 179.913 177.584 -0.003 0.000 1.203 168 A CA 2.052 54.097 52.037 0.013 0.000 0.621 168 A CB -0.682 18.323 19.000 0.009 0.000 0.841 168 A HN 0.318 nan 8.150 nan 0.000 0.446 169 K N -0.874 119.516 120.400 -0.017 0.000 2.044 169 K HA -0.153 4.167 4.320 0.000 0.000 0.210 169 K C 2.143 178.718 176.600 -0.042 0.000 1.049 169 K CA 1.242 57.514 56.287 -0.025 0.000 0.927 169 K CB -0.645 31.838 32.500 -0.028 0.000 0.713 169 K HN 0.510 nan 8.250 nan 0.000 0.443 170 G N 1.853 110.607 108.800 -0.077 0.000 2.553 170 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 170 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 170 G C 1.522 176.360 174.900 -0.103 0.000 1.195 170 G CA 1.177 46.194 45.100 -0.139 0.000 0.779 170 G HN 0.188 nan 8.290 nan 0.000 0.577 171 I N 0.781 121.320 120.570 -0.052 0.000 2.264 171 I HA -0.201 3.969 4.170 0.000 0.000 0.248 171 I C 2.736 178.873 176.117 0.034 0.000 1.111 171 I CA 1.609 62.935 61.300 0.044 0.000 1.382 171 I CB -0.208 37.853 38.000 0.102 0.000 1.060 171 I HN 0.214 nan 8.210 nan 0.000 0.418 172 K N 0.870 121.277 120.400 0.012 0.000 2.103 172 K HA -0.223 4.097 4.320 0.000 0.000 0.207 172 K C 1.921 178.526 176.600 0.007 0.000 1.048 172 K CA 1.416 57.710 56.287 0.011 0.000 0.930 172 K CB 0.069 32.569 32.500 0.001 0.000 0.716 172 K HN 0.255 nan 8.250 nan 0.000 0.444 173 E N 0.953 121.148 120.200 -0.008 0.000 2.028 173 E HA -0.148 4.202 4.350 0.000 0.000 0.191 173 E C 2.133 178.737 176.600 0.007 0.000 0.988 173 E CA 1.111 57.505 56.400 -0.010 0.000 0.799 173 E CB -0.258 29.422 29.700 -0.033 0.000 0.755 173 E HN 0.435 nan 8.360 nan 0.000 0.447 174 I N 0.971 121.551 120.570 0.016 0.000 2.315 174 I HA -0.247 3.923 4.170 0.000 0.000 0.251 174 I C 2.379 178.530 176.117 0.056 0.000 1.125 174 I CA 0.743 62.072 61.300 0.050 0.000 1.392 174 I CB -0.331 37.732 38.000 0.104 0.000 1.065 174 I HN -0.065 nan 8.210 nan 0.000 0.424 175 V N 0.554 120.498 119.914 0.049 0.000 2.283 175 V HA -0.213 3.907 4.120 0.000 0.000 0.243 175 V C 2.365 178.479 176.094 0.033 0.000 1.039 175 V CA 1.715 64.043 62.300 0.045 0.000 1.016 175 V CB -0.541 31.307 31.823 0.040 0.000 0.650 175 V HN 0.386 nan 8.190 nan 0.000 0.449 176 E N 0.480 120.694 120.200 0.024 0.000 2.051 176 E HA -0.213 4.138 4.350 0.000 0.000 0.192 176 E C 2.239 178.850 176.600 0.019 0.000 0.991 176 E CA 1.329 57.740 56.400 0.017 0.000 0.799 176 E CB -0.377 29.329 29.700 0.010 0.000 0.748 176 E HN 0.554 nan 8.360 nan 0.000 0.449 177 A N 0.744 123.575 122.820 0.019 0.000 2.194 177 A HA -0.112 4.208 4.320 0.000 0.000 0.220 177 A C 1.997 179.597 177.584 0.026 0.000 1.162 177 A CA 1.610 53.658 52.037 0.019 0.000 0.674 177 A CB -0.306 18.705 19.000 0.019 0.000 0.789 177 A HN 0.273 nan 8.150 nan 0.000 0.470 178 A N -2.357 120.483 122.820 0.032 0.000 2.431 178 A HA 0.475 4.795 4.320 0.000 0.000 0.239 178 A C 1.580 179.183 177.584 0.032 0.000 1.230 178 A CA 0.948 53.007 52.037 0.037 0.000 0.928 178 A CB -0.559 18.470 19.000 0.050 0.000 1.006 178 A HN 1.809 nan 8.150 nan 0.000 0.520 179 G N -0.928 107.888 108.800 0.026 0.000 2.225 179 G HA2 -0.121 3.839 3.960 0.000 0.000 0.267 179 G HA3 -0.121 3.839 3.960 0.000 0.000 0.267 179 G C 0.793 175.707 174.900 0.025 0.000 1.024 179 G CA 0.428 45.542 45.100 0.023 0.000 0.784 179 G HN 1.468 nan 8.290 nan 0.000 0.507 180 G N -0.910 107.907 108.800 0.028 0.000 4.044 180 G HA2 0.494 4.454 3.960 0.000 0.000 0.297 180 G HA3 0.494 4.454 3.960 0.000 0.000 0.297 180 G C 1.031 175.946 174.900 0.026 0.000 1.101 180 G CA 1.170 46.288 45.100 0.029 0.000 0.884 180 G HN 0.431 nan 8.290 nan 0.000 0.538 181 S N -0.009 115.703 115.700 0.021 0.000 2.388 181 S HA -0.007 4.463 4.470 0.000 0.000 0.223 181 S C 2.115 176.724 174.600 0.014 0.000 1.034 181 S CA 0.390 58.601 58.200 0.017 0.000 0.963 181 S CB 0.102 63.310 63.200 0.014 0.000 0.827 181 S HN 0.322 nan 8.310 nan 0.000 0.481 182 E N 1.859 122.067 120.200 0.013 0.000 2.072 182 E HA -0.142 4.208 4.350 0.000 0.000 0.191 182 E C 2.078 178.685 176.600 0.012 0.000 0.985 182 E CA 0.989 57.395 56.400 0.011 0.000 0.801 182 E CB -0.117 29.590 29.700 0.010 0.000 0.750 182 E HN 0.665 nan 8.360 nan 0.000 0.452 183 K N 0.360 120.769 120.400 0.015 0.000 2.062 183 K HA -0.085 4.235 4.320 0.000 0.000 0.205 183 K C 2.285 178.895 176.600 0.016 0.000 1.051 183 K CA 0.736 57.033 56.287 0.016 0.000 0.941 183 K CB -0.482 32.030 32.500 0.020 0.000 0.719 183 K HN -0.049 nan 8.250 nan 0.000 0.440 184 L N 2.125 123.359 121.223 0.018 0.000 2.012 184 L HA -0.135 4.205 4.340 0.000 0.000 0.210 184 L C 1.794 178.672 176.870 0.013 0.000 1.073 184 L CA 1.888 56.739 54.840 0.019 0.000 0.748 184 L CB -0.346 41.727 42.059 0.023 0.000 0.891 184 L HN 0.132 nan 8.230 nan 0.000 0.431 185 K N -0.875 119.531 120.400 0.011 0.000 2.504 185 K HA 0.068 4.388 4.320 0.000 0.000 0.195 185 K C 1.737 178.340 176.600 0.005 0.000 1.036 185 K CA 0.644 56.935 56.287 0.006 0.000 0.984 185 K CB -0.114 32.388 32.500 0.005 0.000 0.788 185 K HN 0.455 nan 8.250 nan 0.000 0.488 186 A N 1.043 123.868 122.820 0.008 0.000 2.132 186 A HA 0.060 4.380 4.320 0.000 0.000 0.213 186 A C 0.915 178.503 177.584 0.007 0.000 1.154 186 A CA -0.083 51.958 52.037 0.007 0.000 0.753 186 A CB 0.137 19.143 19.000 0.009 0.000 0.826 186 A HN 0.010 nan 8.150 nan 0.000 0.469 187 V N 1.112 121.031 119.914 0.008 0.000 2.843 187 V HA 0.146 4.266 4.120 0.000 0.000 0.305 187 V C 1.173 177.270 176.094 0.005 0.000 1.120 187 V CA 0.123 62.428 62.300 0.008 0.000 1.254 187 V CB -0.117 31.712 31.823 0.009 0.000 0.901 187 V HN 0.553 nan 8.190 nan 0.000 0.503 188 A N 4.881 127.704 122.820 0.005 0.000 2.520 188 A HA 0.582 4.902 4.320 0.000 0.000 0.245 188 A C 0.701 178.286 177.584 0.001 0.000 1.072 188 A CA 0.329 52.368 52.037 0.003 0.000 0.761 188 A CB 0.044 19.047 19.000 0.004 0.000 1.004 188 A HN 1.436 nan 8.150 nan 0.000 0.499 189 A N 1.862 124.682 122.820 -0.001 0.000 2.267 189 A HA 0.668 4.988 4.320 0.000 0.000 0.271 189 A C 0.796 178.378 177.584 -0.003 0.000 1.131 189 A CA 0.190 52.224 52.037 -0.004 0.000 0.818 189 A CB -0.055 18.940 19.000 -0.007 0.000 1.118 189 A HN 2.151 nan 8.150 nan 0.000 0.501 190 A N -0.957 121.860 122.820 -0.005 0.000 2.295 190 A HA 0.554 4.874 4.320 0.000 0.000 0.318 190 A C 0.896 178.478 177.584 -0.003 0.000 1.134 190 A CA -0.026 52.010 52.037 -0.003 0.000 0.827 190 A CB 0.609 19.608 19.000 -0.002 0.000 1.136 190 A HN 0.886 nan 8.150 nan 0.000 0.493 191 K N 1.683 122.083 120.400 0.000 0.000 2.276 191 K HA 0.175 4.495 4.320 0.000 0.000 0.198 191 K C 0.916 177.518 176.600 0.003 0.000 1.052 191 K CA 0.594 56.882 56.287 0.001 0.000 0.984 191 K CB -0.287 32.214 32.500 0.002 0.000 0.836 191 K HN 0.687 nan 8.250 nan 0.000 0.490 192 G N 1.855 110.658 108.800 0.005 0.000 2.224 192 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 192 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 192 G C -0.380 174.527 174.900 0.011 0.000 1.240 192 G CA -0.144 44.962 45.100 0.009 0.000 0.896 192 G HN 0.510 nan 8.290 nan 0.000 0.496 193 E N 0.674 120.883 120.200 0.015 0.000 2.753 193 E HA -0.032 4.318 4.350 0.000 0.000 0.218 193 E C 0.717 177.333 176.600 0.026 0.000 0.956 193 E CA -0.257 56.155 56.400 0.019 0.000 1.244 193 E CB 0.349 30.057 29.700 0.012 0.000 1.114 193 E HN 0.707 nan 8.360 nan 0.000 0.530 194 N N 0.764 119.478 118.700 0.024 0.000 2.327 194 N HA 0.072 4.812 4.740 0.000 0.000 0.231 194 N C 0.173 175.702 175.510 0.032 0.000 1.130 194 N CA -0.002 53.062 53.050 0.024 0.000 0.845 194 N CB 0.166 38.663 38.487 0.017 0.000 1.073 194 N HN -0.039 nan 8.380 nan 0.000 0.496 195 N N 1.113 119.841 118.700 0.046 0.000 2.238 195 N HA 0.019 4.759 4.740 0.000 0.000 0.235 195 N C 1.112 176.681 175.510 0.098 0.000 1.209 195 N CA -0.046 53.041 53.050 0.061 0.000 0.879 195 N CB 0.615 39.140 38.487 0.063 0.000 1.136 195 N HN 0.514 nan 8.380 nan 0.000 0.517 196 K N -0.126 120.333 120.400 0.098 0.000 2.360 196 K HA -0.019 4.301 4.320 0.000 0.000 0.201 196 K C 1.668 178.299 176.600 0.050 0.000 1.046 196 K CA 1.229 57.606 56.287 0.150 0.000 0.945 196 K CB -0.292 32.280 32.500 0.120 0.000 0.750 196 K HN -0.048 nan 8.250 nan 0.000 0.464 197 G N 1.557 110.369 108.800 0.020 0.000 2.470 197 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 197 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 197 G C 1.614 176.494 174.900 -0.033 0.000 1.121 197 G CA 0.592 45.678 45.100 -0.023 0.000 0.766 197 G HN 0.450 nan 8.290 nan 0.000 0.553 198 A N 0.763 123.599 122.820 0.026 0.000 2.178 198 A HA 0.181 4.501 4.320 0.000 0.000 0.218 198 A C 2.531 180.126 177.584 0.018 0.000 1.157 198 A CA 1.658 53.750 52.037 0.091 0.000 0.689 198 A CB -0.621 18.504 19.000 0.209 0.000 0.787 198 A HN 0.463 nan 8.150 nan 0.000 0.465 199 G N -0.247 108.284 108.800 -0.447 0.000 2.509 199 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 199 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 199 G C 1.486 176.188 174.900 -0.329 0.000 1.124 199 G CA 0.832 45.242 45.100 -1.150 0.000 0.776 199 G HN 0.616 nan 8.290 nan 0.000 0.547 200 K N -0.157 120.171 120.400 -0.121 0.000 2.283 200 K HA 0.096 4.416 4.320 0.000 0.000 0.202 200 K C 2.096 178.747 176.600 0.086 0.000 1.048 200 K CA 0.401 56.691 56.287 0.006 0.000 0.948 200 K CB -0.139 32.381 32.500 0.033 0.000 0.742 200 K HN 0.334 nan 8.250 nan 0.000 0.458 201 L N -0.455 120.850 121.223 0.135 0.000 2.395 201 L HA -0.021 4.319 4.340 0.000 0.000 0.218 201 L C 1.085 177.932 176.870 -0.038 0.000 1.130 201 L CA 0.552 55.443 54.840 0.084 0.000 0.826 201 L CB -0.122 42.005 42.059 0.113 0.000 0.941 201 L HN 0.048 nan 8.230 nan 0.000 0.451 202 F N 0.030 119.994 119.950 0.023 0.000 2.693 202 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 202 F C 1.606 177.407 175.800 0.002 0.000 1.097 202 F CA -0.375 57.636 58.000 0.018 0.000 1.330 202 F CB -0.431 38.608 39.000 0.065 0.000 1.067 202 F HN -0.085 nan 8.300 nan 0.000 0.565 203 G N 0.304 109.182 108.800 0.131 0.000 2.695 203 G HA2 0.298 4.258 3.960 0.000 0.000 0.213 203 G HA3 0.298 4.258 3.960 0.000 0.000 0.213 203 G C -0.200 174.729 174.900 0.050 0.000 1.406 203 G CA -0.742 44.417 45.100 0.098 0.000 1.049 203 G HN 0.059 nan 8.290 nan 0.000 0.573 204 K N -0.622 119.802 120.400 0.040 0.000 2.168 204 K HA 0.634 4.954 4.320 0.000 0.000 0.258 204 K C -0.355 176.239 176.600 -0.010 0.000 1.010 204 K CA -0.215 56.077 56.287 0.007 0.000 0.929 204 K CB 1.329 33.829 32.500 -0.001 0.000 0.998 204 K HN 0.463 nan 8.250 nan 0.000 0.479 205 A N 0.323 123.132 122.820 -0.019 0.000 2.299 205 A HA 0.736 5.056 4.320 0.000 0.000 0.332 205 A C 0.430 177.996 177.584 -0.030 0.000 1.131 205 A CA 0.076 52.099 52.037 -0.023 0.000 0.844 205 A CB 0.711 19.698 19.000 -0.022 0.000 1.251 205 A HN 1.164 nan 8.150 nan 0.000 0.486 206 G N -0.595 108.187 108.800 -0.030 0.000 2.527 206 G HA2 0.241 4.201 3.960 0.000 0.000 0.227 206 G HA3 0.241 4.201 3.960 0.000 0.000 0.227 206 G C 1.182 176.055 174.900 -0.045 0.000 1.291 206 G CA 0.940 46.021 45.100 -0.032 0.000 0.904 206 G HN 2.136 nan 8.290 nan 0.000 0.577 207 A N -0.710 122.085 122.820 -0.042 0.000 1.929 207 A HA 0.119 4.439 4.320 0.000 0.000 0.221 207 A C 2.737 180.275 177.584 -0.077 0.000 1.211 207 A CA 4.141 56.149 52.037 -0.049 0.000 0.657 207 A CB -0.979 17.998 19.000 -0.038 0.000 0.827 207 A HN 2.520 nan 8.150 nan 0.000 0.462 208 A N -1.389 121.378 122.820 -0.089 0.000 2.370 208 A HA 0.636 4.957 4.320 0.000 0.000 0.238 208 A C 0.959 178.403 177.584 -0.234 0.000 1.289 208 A CA 0.632 52.583 52.037 -0.142 0.000 0.885 208 A CB -0.899 18.043 19.000 -0.097 0.000 0.961 208 A HN 1.073 nan 8.150 nan 0.000 0.499 209 A N -0.680 122.032 122.820 -0.179 0.000 2.340 209 A HA 0.510 4.831 4.320 0.000 0.000 0.268 209 A C 0.685 178.131 177.584 -0.230 0.000 1.100 209 A CA -0.329 51.609 52.037 -0.164 0.000 0.803 209 A CB 0.120 19.083 19.000 -0.061 0.000 1.043 209 A HN 0.523 nan 8.150 nan 0.000 0.488 210 H N 1.898 120.964 119.070 -0.006 0.000 2.654 210 H HA 0.108 4.664 4.556 -0.000 0.000 0.264 210 H C 1.457 176.781 175.328 -0.008 0.000 0.954 210 H CA 0.666 56.709 56.048 -0.008 0.000 1.199 210 H CB 0.207 29.961 29.762 -0.014 0.000 1.446 210 H HN 0.762 nan 8.280 nan 0.000 0.516 211 G N 2.381 111.239 108.800 0.097 0.000 2.313 211 G HA2 0.230 4.190 3.960 0.000 0.000 0.250 211 G HA3 0.230 4.190 3.960 0.000 0.000 0.250 211 G C -0.426 174.494 174.900 0.033 0.000 1.281 211 G CA -0.060 45.075 45.100 0.059 0.000 0.917 211 G HN 0.366 nan 8.290 nan 0.000 0.501 212 D N -0.867 119.550 120.400 0.028 0.000 2.664 212 D HA 0.297 4.938 4.640 0.000 0.000 0.292 212 D C 1.252 177.556 176.300 0.006 0.000 1.214 212 D CA -0.045 53.963 54.000 0.014 0.000 0.932 212 D CB 0.389 41.199 40.800 0.017 0.000 1.420 212 D HN 0.334 nan 8.370 nan 0.000 0.471 213 S N -0.841 114.859 115.700 0.000 0.000 2.420 213 S HA -0.302 4.168 4.470 0.000 0.000 0.237 213 S C 1.421 176.019 174.600 -0.004 0.000 1.023 213 S CA 1.840 60.036 58.200 -0.006 0.000 0.991 213 S CB -0.524 62.672 63.200 -0.006 0.000 0.792 213 S HN 0.594 nan 8.310 nan 0.000 0.488 214 E N 1.072 121.274 120.200 0.003 0.000 2.107 214 E HA 0.013 4.363 4.350 0.000 0.000 0.191 214 E C 2.193 178.797 176.600 0.007 0.000 0.982 214 E CA 0.774 57.176 56.400 0.004 0.000 0.809 214 E CB -0.465 29.239 29.700 0.007 0.000 0.756 214 E HN 0.693 nan 8.360 nan 0.000 0.459 215 A N 1.412 124.239 122.820 0.011 0.000 1.877 215 A HA -0.095 4.225 4.320 0.000 0.000 0.216 215 A C 2.439 180.030 177.584 0.012 0.000 1.186 215 A CA 1.760 53.807 52.037 0.016 0.000 0.620 215 A CB -0.890 18.125 19.000 0.025 0.000 0.822 215 A HN 0.399 nan 8.150 nan 0.000 0.443 216 A N -0.833 121.983 122.820 -0.006 0.000 1.948 216 A HA -0.153 4.167 4.320 0.000 0.000 0.220 216 A C 2.469 180.036 177.584 -0.029 0.000 1.177 216 A CA 2.302 54.318 52.037 -0.034 0.000 0.636 216 A CB -0.898 18.075 19.000 -0.044 0.000 0.815 216 A HN 0.556 nan 8.150 nan 0.000 0.449 217 S N -0.885 114.807 115.700 -0.013 0.000 2.383 217 S HA -0.126 4.344 4.470 0.000 0.000 0.227 217 S C 2.063 176.664 174.600 0.002 0.000 1.026 217 S CA 1.395 59.589 58.200 -0.009 0.000 0.981 217 S CB -0.227 62.970 63.200 -0.004 0.000 0.818 217 S HN 0.497 nan 8.310 nan 0.000 0.472 218 K N 1.629 122.037 120.400 0.014 0.000 2.057 218 K HA 0.077 4.397 4.320 0.000 0.000 0.207 218 K C 2.351 178.977 176.600 0.043 0.000 1.049 218 K CA 1.215 57.520 56.287 0.030 0.000 0.931 218 K CB -1.108 31.415 32.500 0.039 0.000 0.714 218 K HN 0.423 nan 8.250 nan 0.000 0.440 219 A N 1.793 124.639 122.820 0.043 0.000 1.851 219 A HA -0.156 4.164 4.320 0.000 0.000 0.216 219 A C 2.488 180.080 177.584 0.014 0.000 1.195 219 A CA 2.575 54.644 52.037 0.053 0.000 0.622 219 A CB -0.909 18.097 19.000 0.010 0.000 0.831 219 A HN 0.316 nan 8.150 nan 0.000 0.444 220 A N -0.710 122.099 122.820 -0.019 0.000 1.940 220 A HA 0.070 4.390 4.320 0.000 0.000 0.219 220 A C 2.414 179.996 177.584 -0.003 0.000 1.176 220 A CA 2.110 54.133 52.037 -0.024 0.000 0.631 220 A CB -1.423 17.557 19.000 -0.033 0.000 0.814 220 A HN 0.817 nan 8.150 nan 0.000 0.446 221 G N -0.646 108.157 108.800 0.006 0.000 2.418 221 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 221 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 221 G C 1.736 176.647 174.900 0.018 0.000 1.158 221 G CA 1.377 46.483 45.100 0.011 0.000 0.771 221 G HN 0.807 nan 8.290 nan 0.000 0.545 222 A N 0.028 122.866 122.820 0.030 0.000 1.933 222 A HA 0.113 4.433 4.320 0.000 0.000 0.218 222 A C 2.583 180.183 177.584 0.028 0.000 1.175 222 A CA 1.740 53.799 52.037 0.036 0.000 0.628 222 A CB -0.529 18.507 19.000 0.061 0.000 0.814 222 A HN 0.247 nan 8.150 nan 0.000 0.444 223 V N 0.851 120.780 119.914 0.025 0.000 2.358 223 V HA -0.193 3.927 4.120 0.000 0.000 0.246 223 V C 2.885 178.986 176.094 0.011 0.000 1.047 223 V CA 2.229 64.540 62.300 0.019 0.000 1.035 223 V CB -0.667 31.163 31.823 0.012 0.000 0.658 223 V HN 0.803 nan 8.190 nan 0.000 0.452 224 S N 0.667 116.371 115.700 0.007 0.000 2.515 224 S HA 0.052 4.522 4.470 0.000 0.000 0.231 224 S C 1.673 176.276 174.600 0.006 0.000 0.987 224 S CA 0.940 59.143 58.200 0.004 0.000 0.936 224 S CB -0.162 63.039 63.200 0.001 0.000 0.766 224 S HN 0.537 nan 8.310 nan 0.000 0.528 225 A N 0.772 123.597 122.820 0.009 0.000 2.308 225 A HA 0.594 4.914 4.320 0.000 0.000 0.217 225 A C 0.729 178.318 177.584 0.008 0.000 1.216 225 A CA 0.236 52.278 52.037 0.008 0.000 0.864 225 A CB -0.149 18.857 19.000 0.010 0.000 0.902 225 A HN 0.977 nan 8.150 nan 0.000 0.499 226 V N -2.433 117.486 119.914 0.009 0.000 3.040 226 V HA 0.786 4.906 4.120 0.000 0.000 0.312 226 V C -0.135 175.964 176.094 0.008 0.000 1.115 226 V CA -0.326 61.979 62.300 0.008 0.000 0.998 226 V CB 1.367 33.195 31.823 0.008 0.000 1.042 226 V HN 0.432 nan 8.190 nan 0.000 0.433 227 S N 1.738 117.443 115.700 0.008 0.000 2.652 227 S HA 0.562 5.032 4.470 0.000 0.000 0.270 227 S C 1.331 175.936 174.600 0.008 0.000 1.243 227 S CA 0.099 58.303 58.200 0.008 0.000 0.999 227 S CB 1.043 64.248 63.200 0.009 0.000 0.973 227 S HN 1.825 nan 8.310 nan 0.000 0.544 228 G N 0.481 109.285 108.800 0.007 0.000 2.432 228 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 228 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 228 G C 1.061 175.968 174.900 0.012 0.000 1.135 228 G CA 0.710 45.814 45.100 0.006 0.000 0.767 228 G HN 0.744 nan 8.290 nan 0.000 0.550 229 E N 0.595 120.803 120.200 0.014 0.000 2.051 229 E HA -0.100 4.251 4.350 0.000 0.000 0.192 229 E C 2.664 179.273 176.600 0.015 0.000 0.991 229 E CA 1.098 57.509 56.400 0.017 0.000 0.799 229 E CB -0.291 29.419 29.700 0.017 0.000 0.748 229 E HN 0.539 nan 8.360 nan 0.000 0.449 230 Q N -0.259 119.547 119.800 0.011 0.000 2.124 230 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 230 Q C 2.189 178.193 176.000 0.007 0.000 0.977 230 Q CA 1.033 56.840 55.803 0.007 0.000 0.850 230 Q CB -0.093 28.649 28.738 0.005 0.000 0.901 230 Q HN 0.358 nan 8.270 nan 0.000 0.429 231 I N -0.043 120.533 120.570 0.010 0.000 2.286 231 I HA -0.226 3.944 4.170 0.000 0.000 0.245 231 I C 2.153 178.281 176.117 0.017 0.000 1.104 231 I CA 0.422 61.730 61.300 0.013 0.000 1.397 231 I CB -0.151 37.860 38.000 0.018 0.000 1.072 231 I HN 0.199 nan 8.210 nan 0.000 0.417 232 L N 0.438 121.674 121.223 0.021 0.000 2.046 232 L HA -0.209 4.131 4.340 0.000 0.000 0.208 232 L C 2.683 179.567 176.870 0.024 0.000 1.077 232 L CA 1.905 56.763 54.840 0.029 0.000 0.747 232 L CB -0.652 41.428 42.059 0.035 0.000 0.896 232 L HN 0.166 nan 8.230 nan 0.000 0.432 233 S N -0.995 114.715 115.700 0.017 0.000 2.382 233 S HA -0.162 4.308 4.470 0.000 0.000 0.228 233 S C 2.125 176.727 174.600 0.003 0.000 1.027 233 S CA 1.173 59.379 58.200 0.011 0.000 0.991 233 S CB -0.382 62.822 63.200 0.008 0.000 0.823 233 S HN 0.608 nan 8.310 nan 0.000 0.469 234 A N 1.007 123.826 122.820 -0.001 0.000 1.969 234 A HA 0.100 4.420 4.320 0.000 0.000 0.218 234 A C 2.082 179.659 177.584 -0.011 0.000 1.169 234 A CA 1.162 53.191 52.037 -0.014 0.000 0.635 234 A CB -0.574 18.413 19.000 -0.022 0.000 0.810 234 A HN 0.626 nan 8.150 nan 0.000 0.445 235 I N -0.685 119.887 120.570 0.004 0.000 2.162 235 I HA -0.181 3.989 4.170 0.000 0.000 0.238 235 I C 2.355 178.478 176.117 0.009 0.000 1.076 235 I CA 1.056 62.362 61.300 0.011 0.000 1.353 235 I CB -0.496 37.522 38.000 0.030 0.000 1.063 235 I HN 0.129 nan 8.210 nan 0.000 0.408 236 V N 0.896 120.819 119.914 0.014 0.000 2.317 236 V HA -0.356 3.764 4.120 0.000 0.000 0.251 236 V C 2.493 178.588 176.094 0.002 0.000 1.065 236 V CA 2.635 64.942 62.300 0.012 0.000 1.049 236 V CB -1.173 30.660 31.823 0.016 0.000 0.651 236 V HN 0.509 nan 8.190 nan 0.000 0.450 237 T N 0.347 114.899 114.554 -0.002 0.000 2.614 237 T HA -0.162 4.188 4.350 0.000 0.000 0.263 237 T C 2.066 176.758 174.700 -0.013 0.000 1.055 237 T CA 1.725 63.820 62.100 -0.009 0.000 1.162 237 T CB -0.618 68.242 68.868 -0.013 0.000 0.863 237 T HN 0.591 nan 8.240 nan 0.000 0.414 238 A N 1.449 124.257 122.820 -0.019 0.000 2.042 238 A HA 0.005 4.325 4.320 0.000 0.000 0.222 238 A C 2.486 180.060 177.584 -0.016 0.000 1.167 238 A CA 1.891 53.914 52.037 -0.024 0.000 0.649 238 A CB -0.993 17.987 19.000 -0.033 0.000 0.809 238 A HN 0.546 nan 8.150 nan 0.000 0.457 239 A N -1.089 121.725 122.820 -0.010 0.000 2.121 239 A HA -0.025 4.295 4.320 0.000 0.000 0.218 239 A C 1.330 178.909 177.584 -0.009 0.000 1.154 239 A CA 1.664 53.696 52.037 -0.008 0.000 0.679 239 A CB -0.284 18.714 19.000 -0.004 0.000 0.795 239 A HN 0.442 nan 8.150 nan 0.000 0.458 240 D N -1.238 119.156 120.400 -0.010 0.000 2.431 240 D HA 0.425 5.065 4.640 0.000 0.000 0.213 240 D C 0.333 176.626 176.300 -0.011 0.000 1.130 240 D CA 0.508 54.502 54.000 -0.009 0.000 0.834 240 D CB 0.578 41.374 40.800 -0.007 0.000 0.985 240 D HN 0.390 nan 8.370 nan 0.000 0.504 241 A N 0.558 123.370 122.820 -0.014 0.000 2.310 241 A HA 0.772 5.092 4.320 0.000 0.000 0.299 241 A C 0.336 177.911 177.584 -0.015 0.000 1.147 241 A CA -0.536 51.491 52.037 -0.017 0.000 0.818 241 A CB 0.768 19.754 19.000 -0.023 0.000 1.096 241 A HN 0.168 nan 8.150 nan 0.000 0.495 242 A N 1.141 123.953 122.820 -0.014 0.000 2.304 242 A HA 0.592 4.912 4.320 0.000 0.000 0.271 242 A C 0.407 177.984 177.584 -0.013 0.000 1.091 242 A CA 0.133 52.163 52.037 -0.011 0.000 0.812 242 A CB -0.247 18.747 19.000 -0.010 0.000 1.056 242 A HN 1.161 nan 8.150 nan 0.000 0.489 243 E N -0.499 119.695 120.200 -0.010 0.000 2.372 243 E HA -0.177 4.173 4.350 0.000 0.000 0.254 243 E C -0.050 176.543 176.600 -0.010 0.000 1.102 243 E CA 0.734 57.129 56.400 -0.009 0.000 0.740 243 E CB -1.653 28.041 29.700 -0.010 0.000 1.292 243 E HN 0.779 nan 8.360 nan 0.000 0.394 244 Q N 0.343 120.138 119.800 -0.009 0.000 2.329 244 Q HA 0.005 4.345 4.340 0.000 0.000 0.208 244 Q C -0.061 175.938 176.000 -0.002 0.000 0.934 244 Q CA 0.248 56.046 55.803 -0.008 0.000 0.951 244 Q CB 0.265 28.998 28.738 -0.007 0.000 1.017 244 Q HN 0.257 nan 8.270 nan 0.000 0.490 245 D N 0.781 121.181 120.400 0.000 0.000 2.304 245 D HA 0.115 4.755 4.640 0.000 0.000 0.250 245 D C 0.408 176.715 176.300 0.012 0.000 1.107 245 D CA 0.084 54.088 54.000 0.006 0.000 0.885 245 D CB 1.127 41.931 40.800 0.006 0.000 1.192 245 D HN 0.184 nan 8.370 nan 0.000 0.436 246 G N 2.171 110.983 108.800 0.020 0.000 2.368 246 G HA2 0.062 4.022 3.960 0.000 0.000 0.233 246 G HA3 0.062 4.022 3.960 0.000 0.000 0.233 246 G C -0.068 174.852 174.900 0.034 0.000 1.267 246 G CA 0.070 45.190 45.100 0.033 0.000 0.873 246 G HN 0.396 nan 8.290 nan 0.000 0.539 247 K N 0.901 121.329 120.400 0.047 0.000 2.543 247 K HA 0.185 4.505 4.320 0.000 0.000 0.255 247 K C -0.244 176.401 176.600 0.076 0.000 0.934 247 K CA -0.970 55.345 56.287 0.048 0.000 0.810 247 K CB 2.541 35.060 32.500 0.032 0.000 1.315 247 K HN 0.777 nan 8.250 nan 0.000 0.433 248 K N 1.292 121.735 120.400 0.071 0.000 2.518 248 K HA 0.000 4.320 4.320 0.000 0.000 0.276 248 K C -2.120 174.544 176.600 0.107 0.000 0.974 248 K CA -0.767 55.570 56.287 0.083 0.000 0.986 248 K CB 0.131 32.666 32.500 0.059 0.000 0.901 248 K HN 0.071 nan 8.250 nan 0.000 0.497 249 P HA -0.288 nan 4.420 nan 0.000 0.219 249 P C 0.684 178.102 177.300 0.197 0.000 1.158 249 P CA 1.801 64.990 63.100 0.148 0.000 0.895 249 P CB -0.031 31.552 31.700 -0.195 0.000 0.792 250 E N -0.356 119.887 120.200 0.072 0.000 2.516 250 E HA -0.134 4.216 4.350 0.000 0.000 0.199 250 E C 0.771 177.407 176.600 0.061 0.000 1.069 250 E CA 0.962 57.397 56.400 0.058 0.000 0.876 250 E CB -0.555 29.151 29.700 0.011 0.000 0.843 250 E HN 0.452 nan 8.360 nan 0.000 0.530 251 E N -0.135 120.108 120.200 0.072 0.000 2.702 251 E HA 0.280 4.630 4.350 0.000 0.000 0.225 251 E C -0.304 176.316 176.600 0.033 0.000 0.942 251 E CA -0.097 56.329 56.400 0.044 0.000 1.210 251 E CB 1.218 30.938 29.700 0.033 0.000 1.143 251 E HN 0.209 nan 8.360 nan 0.000 0.544 252 A N 1.271 124.120 122.820 0.049 0.000 2.354 252 A HA 0.282 4.602 4.320 0.000 0.000 0.269 252 A C 0.592 178.137 177.584 -0.064 0.000 1.109 252 A CA -0.097 51.936 52.037 -0.008 0.000 0.800 252 A CB 0.518 19.509 19.000 -0.015 0.000 1.045 252 A HN 0.075 nan 8.150 nan 0.000 0.489 253 K N 0.150 120.505 120.400 -0.075 0.000 2.412 253 K HA 0.098 4.418 4.320 0.000 0.000 0.202 253 K C -0.501 176.033 176.600 -0.110 0.000 1.102 253 K CA 0.544 56.780 56.287 -0.084 0.000 1.027 253 K CB 0.334 32.804 32.500 -0.050 0.000 0.931 253 K HN 0.892 nan 8.250 nan 0.000 0.557 254 N N -1.167 117.461 118.700 -0.119 0.000 2.264 254 N HA 0.222 4.962 4.740 0.000 0.000 0.288 254 N C -2.771 172.653 175.510 -0.143 0.000 1.094 254 N CA -1.743 51.236 53.050 -0.119 0.000 0.817 254 N CB 2.034 40.479 38.487 -0.071 0.000 1.604 254 N HN -0.390 nan 8.380 nan 0.000 0.473 255 P HA -0.241 nan 4.420 nan 0.000 0.220 255 P C 0.909 178.164 177.300 -0.075 0.000 1.155 255 P CA 1.480 64.495 63.100 -0.142 0.000 0.880 255 P CB 0.149 31.799 31.700 -0.084 0.000 0.790 256 I N -1.284 119.259 120.570 -0.044 0.000 2.179 256 I HA -0.264 3.906 4.170 0.000 0.000 0.242 256 I C 2.371 178.484 176.117 -0.006 0.000 1.088 256 I CA 1.562 62.855 61.300 -0.011 0.000 1.357 256 I CB -0.860 37.134 38.000 -0.010 0.000 1.051 256 I HN -0.068 nan 8.210 nan 0.000 0.409 257 A N 0.800 123.604 122.820 -0.026 0.000 1.877 257 A HA -0.172 4.148 4.320 0.000 0.000 0.216 257 A C 2.552 180.141 177.584 0.009 0.000 1.186 257 A CA 1.986 54.017 52.037 -0.010 0.000 0.620 257 A CB -0.959 18.027 19.000 -0.024 0.000 0.822 257 A HN 0.425 nan 8.150 nan 0.000 0.443 258 A N -0.174 122.620 122.820 -0.044 0.000 1.877 258 A HA 0.158 4.478 4.320 0.000 0.000 0.216 258 A C 2.518 180.157 177.584 0.092 0.000 1.186 258 A CA 2.172 54.188 52.037 -0.035 0.000 0.620 258 A CB -1.114 17.697 19.000 -0.315 0.000 0.822 258 A HN 1.150 nan 8.150 nan 0.000 0.443 259 A N -0.340 122.538 122.820 0.098 0.000 1.978 259 A HA -0.092 4.228 4.320 0.000 0.000 0.220 259 A C 2.102 179.802 177.584 0.193 0.000 1.170 259 A CA 1.640 53.831 52.037 0.255 0.000 0.636 259 A CB -0.542 18.551 19.000 0.155 0.000 0.810 259 A HN 0.536 nan 8.150 nan 0.000 0.448 260 I N -1.581 119.060 120.570 0.117 0.000 2.296 260 I HA 0.199 4.369 4.170 0.000 0.000 0.242 260 I C 1.558 177.734 176.117 0.099 0.000 1.087 260 I CA 0.863 62.210 61.300 0.078 0.000 1.393 260 I CB -0.770 37.258 38.000 0.046 0.000 1.093 260 I HN 0.538 nan 8.210 nan 0.000 0.421 261 G N 1.316 110.187 108.800 0.118 0.000 2.828 261 G HA2 -0.216 3.744 3.960 0.000 0.000 0.463 261 G HA3 -0.216 3.744 3.960 0.000 0.000 0.463 261 G C -0.956 173.992 174.900 0.080 0.000 1.394 261 G CA -0.287 44.890 45.100 0.129 0.000 0.862 261 G HN 0.381 nan 8.290 nan 0.000 0.540 262 D N -0.591 119.856 120.400 0.079 0.000 2.780 262 D HA 0.467 5.107 4.640 0.000 0.000 0.242 262 D C 0.998 177.327 176.300 0.049 0.000 1.135 262 D CA -0.891 53.141 54.000 0.054 0.000 0.859 262 D CB 1.849 42.679 40.800 0.050 0.000 1.530 262 D HN 0.276 nan 8.370 nan 0.000 0.493 263 K N 1.451 121.871 120.400 0.033 0.000 2.519 263 K HA -0.053 4.267 4.320 0.000 0.000 0.196 263 K C 0.855 177.471 176.600 0.028 0.000 1.041 263 K CA 0.801 57.103 56.287 0.026 0.000 0.954 263 K CB 0.080 32.589 32.500 0.016 0.000 0.774 263 K HN 0.352 nan 8.250 nan 0.000 0.480 264 D N -0.027 120.394 120.400 0.034 0.000 2.363 264 D HA 0.039 4.679 4.640 0.000 0.000 0.226 264 D C 0.847 177.177 176.300 0.050 0.000 1.020 264 D CA 0.917 54.939 54.000 0.036 0.000 0.892 264 D CB 0.060 40.881 40.800 0.035 0.000 0.900 264 D HN 0.336 nan 8.370 nan 0.000 0.531 265 G N 0.018 108.853 108.800 0.058 0.000 2.641 265 G HA2 0.073 4.033 3.960 0.000 0.000 0.254 265 G HA3 0.073 4.033 3.960 0.000 0.000 0.254 265 G C 0.358 175.314 174.900 0.093 0.000 1.315 265 G CA -0.252 44.897 45.100 0.081 0.000 0.907 265 G HN 0.737 nan 8.290 nan 0.000 0.572 266 G N -3.132 105.748 108.800 0.134 0.000 2.324 266 G HA2 0.776 4.736 3.960 0.000 0.000 0.293 266 G HA3 0.776 4.736 3.960 0.000 0.000 0.293 266 G C -0.024 174.861 174.900 -0.026 0.000 1.297 266 G CA 0.959 46.101 45.100 0.069 0.000 0.853 266 G HN 2.292 nan 8.290 nan 0.000 0.535 267 A N -0.443 122.216 122.820 -0.268 0.000 3.453 267 A HA 0.795 5.115 4.320 0.000 0.000 0.159 267 A C 0.910 178.344 177.584 -0.250 0.000 1.974 267 A CA 0.806 52.601 52.037 -0.405 0.000 1.121 267 A CB -0.569 18.138 19.000 -0.488 0.000 1.879 267 A HN 1.298 nan 8.150 nan 0.000 0.752 268 E N -0.616 119.452 120.200 -0.220 0.000 2.409 268 E HA 0.303 4.653 4.350 0.000 0.000 0.257 268 E C -1.313 175.171 176.600 -0.193 0.000 1.150 268 E CA -0.553 55.713 56.400 -0.223 0.000 0.942 268 E CB 0.066 29.703 29.700 -0.106 0.000 0.979 268 E HN 0.268 nan 8.360 nan 0.000 0.447 269 F N 0.382 120.311 119.950 -0.036 0.000 2.563 269 F HA 0.223 4.751 4.527 0.000 0.000 0.363 269 F C 1.444 177.218 175.800 -0.044 0.000 1.123 269 F CA 0.841 58.808 58.000 -0.055 0.000 1.307 269 F CB 1.013 39.965 39.000 -0.080 0.000 1.115 269 F HN 0.717 nan 8.300 nan 0.000 0.592 270 G N 0.851 109.752 108.800 0.168 0.000 2.763 270 G HA2 -0.003 3.957 3.960 0.000 0.000 0.205 270 G HA3 -0.003 3.957 3.960 0.000 0.000 0.205 270 G C 0.206 175.138 174.900 0.053 0.000 1.137 270 G CA -0.218 44.928 45.100 0.077 0.000 0.839 270 G HN 0.405 nan 8.290 nan 0.000 0.596 271 Q N 1.767 121.591 119.800 0.041 0.000 2.283 271 Q HA 0.004 4.344 4.340 0.000 0.000 0.301 271 Q C 0.583 176.576 176.000 -0.012 0.000 1.063 271 Q CA 0.100 55.906 55.803 0.003 0.000 0.952 271 Q CB 0.844 29.571 28.738 -0.017 0.000 1.166 271 Q HN 0.347 nan 8.270 nan 0.000 0.381 272 D N 1.854 122.246 120.400 -0.013 0.000 2.228 272 D HA -0.139 4.501 4.640 0.000 0.000 0.203 272 D C -0.035 176.241 176.300 -0.040 0.000 0.988 272 D CA 0.958 54.947 54.000 -0.018 0.000 0.864 272 D CB 0.519 41.311 40.800 -0.014 0.000 0.928 272 D HN 0.505 nan 8.370 nan 0.000 0.469 276 K N 2.246 122.630 120.400 -0.027 0.000 2.205 276 K HA 0.123 4.443 4.320 0.000 0.000 0.279 276 K C -0.098 176.492 176.600 -0.017 0.000 1.027 276 K CA -0.236 56.040 56.287 -0.019 0.000 0.932 276 K CB 1.017 33.500 32.500 -0.028 0.000 1.032 276 K HN 0.061 nan 8.250 nan 0.000 0.466 277 D N 2.607 123.008 120.400 0.002 0.000 2.133 277 D HA -0.238 4.402 4.640 0.000 0.000 0.192 277 D C 1.261 177.562 176.300 0.001 0.000 1.001 277 D CA 2.026 56.032 54.000 0.011 0.000 0.844 277 D CB -0.098 40.711 40.800 0.014 0.000 0.944 277 D HN 0.673 nan 8.370 nan 0.000 0.447 278 D N 0.557 120.952 120.400 -0.009 0.000 2.117 278 D HA -0.183 4.457 4.640 0.000 0.000 0.197 278 D C 1.840 178.122 176.300 -0.031 0.000 0.987 278 D CA 1.084 55.076 54.000 -0.012 0.000 0.829 278 D CB -0.572 40.221 40.800 -0.012 0.000 0.961 278 D HN 0.108 nan 8.370 nan 0.000 0.460 279 Q N 0.063 119.827 119.800 -0.061 0.000 2.084 279 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 279 Q C 2.660 178.567 176.000 -0.155 0.000 0.978 279 Q CA 0.763 56.497 55.803 -0.115 0.000 0.844 279 Q CB -0.265 28.381 28.738 -0.153 0.000 0.898 279 Q HN 0.477 nan 8.270 nan 0.000 0.426 280 I N 0.575 121.070 120.570 -0.126 0.000 2.252 280 I HA -0.220 3.950 4.170 0.000 0.000 0.245 280 I C 2.300 178.442 176.117 0.042 0.000 1.102 280 I CA 0.931 62.186 61.300 -0.076 0.000 1.385 280 I CB -0.350 37.686 38.000 0.060 0.000 1.064 280 I HN 0.052 nan 8.210 nan 0.000 0.414 281 A N 0.673 123.517 122.820 0.040 0.000 1.972 281 A HA -0.135 4.185 4.320 0.000 0.000 0.219 281 A C 2.510 180.138 177.584 0.072 0.000 1.169 281 A CA 1.736 53.813 52.037 0.066 0.000 0.635 281 A CB -0.680 18.343 19.000 0.038 0.000 0.810 281 A HN 0.431 nan 8.150 nan 0.000 0.446 282 A N -0.066 122.772 122.820 0.031 0.000 1.873 282 A HA 0.201 4.521 4.320 0.000 0.000 0.215 282 A C 2.513 180.139 177.584 0.070 0.000 1.186 282 A CA 1.933 53.989 52.037 0.033 0.000 0.616 282 A CB -1.032 17.963 19.000 -0.009 0.000 0.823 282 A HN 1.022 nan 8.150 nan 0.000 0.442 283 A N 0.075 122.921 122.820 0.043 0.000 1.902 283 A HA -0.108 4.212 4.320 0.000 0.000 0.217 283 A C 2.111 179.934 177.584 0.397 0.000 1.181 283 A CA 1.583 53.681 52.037 0.102 0.000 0.623 283 A CB -0.656 18.243 19.000 -0.169 0.000 0.818 283 A HN 0.509 nan 8.150 nan 0.000 0.443 284 I N -0.388 120.464 120.570 0.469 0.000 2.226 284 I HA -0.276 3.894 4.170 0.000 0.000 0.245 284 I C 2.928 179.292 176.117 0.411 0.000 1.100 284 I CA 1.080 62.740 61.300 0.600 0.000 1.374 284 I CB -0.346 37.879 38.000 0.375 0.000 1.057 284 I HN 0.372 nan 8.210 nan 0.000 0.413 285 A N 0.924 123.887 122.820 0.238 0.000 1.897 285 A HA -0.087 4.233 4.320 0.000 0.000 0.215 285 A C 2.293 179.966 177.584 0.149 0.000 1.181 285 A CA 1.090 53.221 52.037 0.158 0.000 0.620 285 A CB -0.721 18.335 19.000 0.093 0.000 0.821 285 A HN 0.328 nan 8.150 nan 0.000 0.443 286 L N -1.119 120.192 121.223 0.147 0.000 2.017 286 L HA -0.199 4.141 4.340 0.000 0.000 0.208 286 L C 2.786 179.722 176.870 0.110 0.000 1.073 286 L CA 1.905 56.814 54.840 0.116 0.000 0.745 286 L CB -0.421 41.697 42.059 0.098 0.000 0.894 286 L HN 0.405 nan 8.230 nan 0.000 0.432 287 R N 0.487 121.076 120.500 0.149 0.000 2.073 287 R HA -0.055 4.285 4.340 0.000 0.000 0.234 287 R C 1.313 177.601 176.300 -0.020 0.000 1.134 287 R CA 1.049 57.161 56.100 0.020 0.000 0.952 287 R CB -0.733 29.516 30.300 -0.085 0.000 0.850 287 R HN 0.335 nan 8.270 nan 0.000 0.433 291 K N 0.732 121.133 120.400 0.002 0.000 2.227 291 K HA 0.454 4.774 4.320 0.000 0.000 0.280 291 K C -0.909 175.677 176.600 -0.022 0.000 1.041 291 K CA 0.288 56.571 56.287 -0.006 0.000 0.905 291 K CB 0.256 32.756 32.500 0.001 0.000 1.068 291 K HN 0.561 nan 8.250 nan 0.000 0.470 292 D N 2.113 122.493 120.400 -0.033 0.000 2.947 292 D HA -0.122 4.518 4.640 0.000 0.000 0.224 292 D C -0.386 175.864 176.300 -0.084 0.000 1.132 292 D CA 1.261 55.232 54.000 -0.048 0.000 0.801 292 D CB -1.237 39.543 40.800 -0.034 0.000 1.097 292 D HN 0.768 nan 8.370 nan 0.000 0.431 293 G N 0.643 109.377 108.800 -0.110 0.000 2.468 293 G HA2 0.529 4.489 3.960 0.000 0.000 0.320 293 G HA3 0.529 4.489 3.960 0.000 0.000 0.320 293 G C 0.011 174.721 174.900 -0.317 0.000 1.137 293 G CA -0.524 44.451 45.100 -0.208 0.000 0.984 293 G HN 0.003 nan 8.290 nan 0.000 0.462 294 K N 1.278 121.429 120.400 -0.415 0.000 2.480 294 K HA 0.571 4.891 4.320 0.000 0.000 0.258 294 K C -1.474 174.739 176.600 -0.645 0.000 0.990 294 K CA -0.834 55.210 56.287 -0.405 0.000 0.857 294 K CB 2.339 34.738 32.500 -0.168 0.000 1.384 294 K HN 0.320 nan 8.250 nan 0.000 0.446 295 F N 1.032 120.878 119.950 -0.173 0.000 2.436 295 F HA 0.530 5.057 4.527 -0.000 0.000 0.340 295 F C 0.305 176.018 175.800 -0.144 0.000 1.113 295 F CA -0.718 57.143 58.000 -0.231 0.000 1.022 295 F CB 1.758 40.624 39.000 -0.224 0.000 1.128 295 F HN 0.520 nan 8.300 nan 0.000 0.466 296 A N 2.637 125.458 122.820 0.002 0.000 2.325 296 A HA 0.922 5.242 4.320 0.000 0.000 0.333 296 A C -0.693 176.903 177.584 0.020 0.000 1.155 296 A CA -0.588 51.450 52.037 0.002 0.000 0.814 296 A CB 1.271 20.259 19.000 -0.021 0.000 1.206 296 A HN 0.912 nan 8.150 nan 0.000 0.482 297 V N -0.730 119.189 119.914 0.009 0.000 3.181 297 V HA 0.719 4.839 4.120 0.000 0.000 0.308 297 V C -0.438 175.651 176.094 -0.008 0.000 1.214 297 V CA -1.140 61.164 62.300 0.007 0.000 1.053 297 V CB 1.536 33.363 31.823 0.007 0.000 1.069 297 V HN 1.146 nan 8.190 nan 0.000 0.441 298 K N 0.943 121.335 120.400 -0.013 0.000 2.258 298 K HA 0.287 4.607 4.320 0.000 0.000 0.264 298 K C -0.173 176.416 176.600 -0.019 0.000 1.007 298 K CA -0.144 56.127 56.287 -0.027 0.000 0.941 298 K CB 0.372 32.853 32.500 -0.032 0.000 0.966 298 K HN 0.899 nan 8.250 nan 0.000 0.480 299 D N 0.748 121.135 120.400 -0.023 0.000 2.472 299 D HA 0.046 4.686 4.640 0.000 0.000 0.237 299 D C 0.852 177.144 176.300 -0.014 0.000 1.141 299 D CA 0.746 54.736 54.000 -0.017 0.000 0.875 299 D CB 0.482 41.271 40.800 -0.018 0.000 1.192 299 D HN 0.903 nan 8.370 nan 0.000 0.450 300 G N 1.906 110.699 108.800 -0.010 0.000 2.159 300 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 300 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 300 G C 0.613 175.508 174.900 -0.007 0.000 0.977 300 G CA 0.195 45.290 45.100 -0.009 0.000 0.652 300 G HN 0.565 nan 8.290 nan 0.000 0.531 301 E N -0.608 119.588 120.200 -0.007 0.000 2.539 301 E HA 0.147 4.497 4.350 0.000 0.000 0.215 301 E C 1.946 178.542 176.600 -0.006 0.000 0.965 301 E CA 0.268 56.664 56.400 -0.006 0.000 1.019 301 E CB 0.297 29.995 29.700 -0.004 0.000 1.059 301 E HN 0.565 nan 8.360 nan 0.000 0.496 302 K N 1.710 122.107 120.400 -0.005 0.000 2.000 302 K HA -0.238 4.082 4.320 0.000 0.000 0.218 302 K C 1.470 178.067 176.600 -0.006 0.000 1.053 302 K CA 2.051 58.335 56.287 -0.004 0.000 0.946 302 K CB 0.181 32.679 32.500 -0.004 0.000 0.723 302 K HN -0.133 nan 8.250 nan 0.000 0.446 303 E N 0.381 120.577 120.200 -0.007 0.000 2.204 303 E HA -0.152 4.198 4.350 0.000 0.000 0.195 303 E C 1.695 178.290 176.600 -0.009 0.000 0.990 303 E CA 1.132 57.528 56.400 -0.008 0.000 0.821 303 E CB -0.003 29.693 29.700 -0.006 0.000 0.750 303 E HN 0.312 nan 8.360 nan 0.000 0.477 304 K N -0.368 120.027 120.400 -0.009 0.000 2.243 304 K HA 0.116 4.436 4.320 0.000 0.000 0.201 304 K C 1.558 178.150 176.600 -0.012 0.000 1.051 304 K CA 0.960 57.241 56.287 -0.009 0.000 0.970 304 K CB 0.145 32.640 32.500 -0.007 0.000 0.755 304 K HN 0.153 nan 8.250 nan 0.000 0.465 305 A N 0.037 122.849 122.820 -0.014 0.000 2.192 305 A HA 0.114 4.435 4.320 0.000 0.000 0.208 305 A C 1.359 178.924 177.584 -0.032 0.000 1.220 305 A CA -0.102 51.922 52.037 -0.021 0.000 0.900 305 A CB 0.029 19.020 19.000 -0.016 0.000 0.937 305 A HN 0.258 nan 8.150 nan 0.000 0.487 306 E N 0.319 120.505 120.200 -0.025 0.000 2.072 306 E HA -0.276 4.074 4.350 0.000 0.000 0.218 306 E C 2.097 178.671 176.600 -0.043 0.000 1.051 306 E CA 1.501 57.884 56.400 -0.028 0.000 0.880 306 E CB -0.526 29.164 29.700 -0.017 0.000 0.783 306 E HN 0.550 nan 8.360 nan 0.000 0.473 307 G N 0.931 109.711 108.800 -0.034 0.000 2.649 307 G HA2 -0.379 3.581 3.960 0.000 0.000 0.220 307 G HA3 -0.379 3.581 3.960 0.000 0.000 0.220 307 G C 1.685 176.554 174.900 -0.051 0.000 1.189 307 G CA 1.885 46.963 45.100 -0.036 0.000 0.777 307 G HN 0.438 nan 8.290 nan 0.000 0.602 308 A N 0.395 123.183 122.820 -0.054 0.000 1.940 308 A HA 0.028 4.348 4.320 0.000 0.000 0.219 308 A C 2.468 179.985 177.584 -0.112 0.000 1.176 308 A CA 1.564 53.562 52.037 -0.066 0.000 0.631 308 A CB -0.329 18.639 19.000 -0.052 0.000 0.814 308 A HN 0.452 nan 8.150 nan 0.000 0.446 309 I N -0.933 119.549 120.570 -0.147 0.000 2.353 309 I HA -0.197 3.974 4.170 0.000 0.000 0.248 309 I C 2.508 178.458 176.117 -0.278 0.000 1.119 309 I CA 1.656 62.787 61.300 -0.281 0.000 1.417 309 I CB -0.246 37.583 38.000 -0.285 0.000 1.078 309 I HN 0.355 nan 8.210 nan 0.000 0.421 310 K N 1.304 121.614 120.400 -0.149 0.000 2.097 310 K HA -0.105 4.215 4.320 0.000 0.000 0.205 310 K C 2.104 178.656 176.600 -0.080 0.000 1.050 310 K CA 1.398 57.628 56.287 -0.095 0.000 0.938 310 K CB -0.227 32.245 32.500 -0.046 0.000 0.718 310 K HN 0.340 nan 8.250 nan 0.000 0.442 311 G N 0.248 109.003 108.800 -0.075 0.000 2.408 311 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 311 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 311 G C 1.510 176.374 174.900 -0.060 0.000 1.150 311 G CA 0.752 45.822 45.100 -0.049 0.000 0.776 311 G HN 0.406 nan 8.290 nan 0.000 0.542 312 A N 1.143 123.900 122.820 -0.105 0.000 1.872 312 A HA 0.382 4.702 4.320 0.000 0.000 0.214 312 A C 2.786 180.313 177.584 -0.096 0.000 1.187 312 A CA 2.040 54.017 52.037 -0.100 0.000 0.614 312 A CB -0.734 18.183 19.000 -0.138 0.000 0.826 312 A HN 0.672 nan 8.150 nan 0.000 0.442 313 A N -0.373 122.350 122.820 -0.162 0.000 1.898 313 A HA -0.151 4.169 4.320 0.000 0.000 0.216 313 A C 2.082 179.653 177.584 -0.022 0.000 1.181 313 A CA 1.691 53.678 52.037 -0.084 0.000 0.620 313 A CB -0.492 18.446 19.000 -0.104 0.000 0.819 313 A HN 0.621 nan 8.150 nan 0.000 0.442 314 E N 0.279 120.460 120.200 -0.032 0.000 2.031 314 E HA -0.162 4.188 4.350 0.000 0.000 0.193 314 E C 2.163 178.758 176.600 -0.009 0.000 0.994 314 E CA 1.604 57.995 56.400 -0.015 0.000 0.800 314 E CB -0.201 29.508 29.700 0.016 0.000 0.752 314 E HN 0.495 nan 8.360 nan 0.000 0.447 315 S N 0.676 116.375 115.700 -0.001 0.000 2.359 315 S HA -0.174 4.297 4.470 0.000 0.000 0.224 315 S C 2.073 176.670 174.600 -0.005 0.000 1.035 315 S CA 1.262 59.464 58.200 0.003 0.000 1.018 315 S CB -0.395 62.805 63.200 0.001 0.000 0.876 315 S HN 0.507 nan 8.310 nan 0.000 0.448 316 A N 1.140 123.960 122.820 -0.000 0.000 1.865 316 A HA -0.099 4.221 4.320 0.000 0.000 0.217 316 A C 2.363 179.945 177.584 -0.003 0.000 1.191 316 A CA 1.877 53.921 52.037 0.012 0.000 0.623 316 A CB -1.059 17.966 19.000 0.042 0.000 0.826 316 A HN 0.354 nan 8.150 nan 0.000 0.444 317 V N -0.160 119.746 119.914 -0.013 0.000 2.343 317 V HA -0.244 3.876 4.120 0.000 0.000 0.247 317 V C 2.640 178.670 176.094 -0.107 0.000 1.051 317 V CA 2.272 64.540 62.300 -0.053 0.000 1.036 317 V CB -0.837 30.949 31.823 -0.061 0.000 0.654 317 V HN 0.626 nan 8.190 nan 0.000 0.451 318 R N 0.231 120.679 120.500 -0.086 0.000 2.073 318 R HA -0.174 4.166 4.340 0.000 0.000 0.234 318 R C 2.434 178.687 176.300 -0.080 0.000 1.134 318 R CA 1.724 57.767 56.100 -0.094 0.000 0.952 318 R CB -0.156 30.126 30.300 -0.031 0.000 0.850 318 R HN 0.458 nan 8.270 nan 0.000 0.433 319 K N -0.330 120.044 120.400 -0.043 0.000 2.097 319 K HA -0.090 4.230 4.320 0.000 0.000 0.206 319 K C 2.009 178.586 176.600 -0.038 0.000 1.049 319 K CA 1.406 57.675 56.287 -0.029 0.000 0.933 319 K CB -0.022 32.473 32.500 -0.009 0.000 0.717 319 K HN 0.039 nan 8.250 nan 0.000 0.442 320 V N 1.887 121.774 119.914 -0.045 0.000 2.295 320 V HA -0.236 3.884 4.120 0.000 0.000 0.246 320 V C 2.160 178.209 176.094 -0.075 0.000 1.049 320 V CA 1.647 63.925 62.300 -0.037 0.000 1.024 320 V CB -0.385 31.427 31.823 -0.019 0.000 0.648 320 V HN 0.282 nan 8.190 nan 0.000 0.447 321 L N 0.231 121.340 121.223 -0.190 0.000 2.201 321 L HA -0.017 4.323 4.340 0.000 0.000 0.212 321 L C 2.588 179.349 176.870 -0.182 0.000 1.105 321 L CA 1.402 56.029 54.840 -0.355 0.000 0.775 321 L CB -1.075 40.497 42.059 -0.813 0.000 0.913 321 L HN 0.471 nan 8.230 nan 0.000 0.440 322 G N -0.184 108.545 108.800 -0.118 0.000 2.408 322 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 322 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 322 G C 1.787 176.684 174.900 -0.004 0.000 1.150 322 G CA 0.753 45.826 45.100 -0.045 0.000 0.776 322 G HN 0.441 nan 8.290 nan 0.000 0.542 323 A N 0.692 123.511 122.820 -0.002 0.000 1.930 323 A HA 0.128 4.448 4.320 0.000 0.000 0.217 323 A C 2.357 179.970 177.584 0.049 0.000 1.175 323 A CA 1.039 53.090 52.037 0.023 0.000 0.627 323 A CB -0.276 18.737 19.000 0.022 0.000 0.815 323 A HN 0.369 nan 8.150 nan 0.000 0.443 324 I N -0.556 120.053 120.570 0.066 0.000 2.353 324 I HA -0.177 3.993 4.170 0.000 0.000 0.248 324 I C 2.428 178.624 176.117 0.132 0.000 1.119 324 I CA 1.556 62.930 61.300 0.123 0.000 1.417 324 I CB -0.532 37.587 38.000 0.198 0.000 1.078 324 I HN 0.224 nan 8.210 nan 0.000 0.421 325 T N 0.478 115.110 114.554 0.129 0.000 2.821 325 T HA -0.098 4.252 4.350 0.000 0.000 0.267 325 T C 1.922 176.650 174.700 0.046 0.000 1.046 325 T CA 1.455 63.617 62.100 0.102 0.000 1.139 325 T CB -0.573 68.352 68.868 0.094 0.000 0.871 325 T HN 0.568 nan 8.240 nan 0.000 0.454 326 G N 1.251 110.078 108.800 0.044 0.000 2.402 326 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 326 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 326 G C 1.499 176.433 174.900 0.057 0.000 1.162 326 G CA 0.564 45.687 45.100 0.039 0.000 0.777 326 G HN 0.376 nan 8.290 nan 0.000 0.539 327 L N 0.984 122.246 121.223 0.065 0.000 1.976 327 L HA 0.046 4.386 4.340 0.000 0.000 0.209 327 L C 2.741 179.663 176.870 0.087 0.000 1.071 327 L CA 1.502 56.385 54.840 0.072 0.000 0.746 327 L CB -0.544 41.558 42.059 0.072 0.000 0.890 327 L HN 0.254 nan 8.230 nan 0.000 0.432 328 I N -0.561 120.065 120.570 0.093 0.000 2.335 328 I HA -0.240 3.930 4.170 0.000 0.000 0.251 328 I C 2.380 178.596 176.117 0.166 0.000 1.129 328 I CA 1.180 62.547 61.300 0.110 0.000 1.402 328 I CB -1.081 36.975 38.000 0.094 0.000 1.069 328 I HN 0.465 nan 8.210 nan 0.000 0.424 329 G N 0.555 109.432 108.800 0.128 0.000 2.414 329 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 329 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 329 G C 1.300 176.352 174.900 0.255 0.000 1.188 329 G CA 0.712 45.919 45.100 0.177 0.000 0.783 329 G HN 0.277 nan 8.290 nan 0.000 0.537 330 D N 1.201 121.692 120.400 0.152 0.000 2.097 330 D HA -0.073 4.567 4.640 0.000 0.000 0.195 330 D C 2.887 179.257 176.300 0.117 0.000 0.989 330 D CA 1.305 55.383 54.000 0.131 0.000 0.827 330 D CB -0.472 40.383 40.800 0.092 0.000 0.966 330 D HN 0.282 nan 8.370 nan 0.000 0.456 331 A N 0.895 123.776 122.820 0.101 0.000 1.883 331 A HA -0.162 4.158 4.320 0.000 0.000 0.217 331 A C 2.591 180.205 177.584 0.049 0.000 1.186 331 A CA 1.597 53.677 52.037 0.072 0.000 0.624 331 A CB -0.790 18.250 19.000 0.067 0.000 0.822 331 A HN 0.160 nan 8.150 nan 0.000 0.444 332 V N 0.753 120.706 119.914 0.065 0.000 2.407 332 V HA -0.190 3.930 4.120 0.000 0.000 0.245 332 V C 2.966 178.902 176.094 -0.263 0.000 1.041 332 V CA 2.148 64.397 62.300 -0.085 0.000 1.040 332 V CB -0.852 30.934 31.823 -0.063 0.000 0.671 332 V HN 0.808 nan 8.190 nan 0.000 0.455 333 S N -0.207 115.410 115.700 -0.137 0.000 2.370 333 S HA -0.262 4.208 4.470 0.000 0.000 0.226 333 S C 2.168 176.811 174.600 0.071 0.000 1.033 333 S CA 1.915 60.055 58.200 -0.099 0.000 1.011 333 S CB -0.760 62.590 63.200 0.250 0.000 0.852 333 S HN 0.487 nan 8.310 nan 0.000 0.457 334 S N 1.680 117.426 115.700 0.076 0.000 2.368 334 S HA 0.015 4.485 4.470 0.000 0.000 0.225 334 S C 2.027 176.663 174.600 0.060 0.000 1.030 334 S CA 1.409 59.659 58.200 0.083 0.000 0.999 334 S CB -1.251 61.988 63.200 0.066 0.000 0.844 334 S HN 0.753 nan 8.310 nan 0.000 0.459 335 G N 1.267 110.077 108.800 0.017 0.000 2.408 335 G HA2 -0.047 3.913 3.960 0.000 0.000 0.217 335 G HA3 -0.047 3.913 3.960 0.000 0.000 0.217 335 G C 1.409 176.330 174.900 0.036 0.000 1.150 335 G CA 0.646 45.750 45.100 0.007 0.000 0.776 335 G HN 0.513 nan 8.290 nan 0.000 0.542 336 L N -0.397 120.854 121.223 0.047 0.000 2.141 336 L HA 0.022 4.362 4.340 0.000 0.000 0.209 336 L C 3.131 180.239 176.870 0.397 0.000 1.094 336 L CA 0.610 55.597 54.840 0.245 0.000 0.763 336 L CB -0.301 41.853 42.059 0.159 0.000 0.908 336 L HN 0.175 nan 8.230 nan 0.000 0.437 337 R N 0.239 120.914 120.500 0.292 0.000 2.075 337 R HA -0.186 4.154 4.340 0.000 0.000 0.232 337 R C 2.315 178.660 176.300 0.075 0.000 1.126 337 R CA 1.224 57.452 56.100 0.212 0.000 0.963 337 R CB -0.195 30.201 30.300 0.160 0.000 0.858 337 R HN 0.245 nan 8.270 nan 0.000 0.435 338 K N 0.814 121.240 120.400 0.044 0.000 2.152 338 K HA -0.117 4.203 4.320 0.000 0.000 0.206 338 K C 1.745 178.299 176.600 -0.076 0.000 1.048 338 K CA 1.228 57.509 56.287 -0.011 0.000 0.933 338 K CB 0.162 32.660 32.500 -0.003 0.000 0.721 338 K HN 0.023 nan 8.250 nan 0.000 0.447 339 V N 0.276 120.121 119.914 -0.114 0.000 2.591 339 V HA -0.067 4.053 4.120 0.000 0.000 0.249 339 V C 2.331 178.077 176.094 -0.580 0.000 1.053 339 V CA 1.748 63.881 62.300 -0.279 0.000 1.068 339 V CB -0.234 31.443 31.823 -0.243 0.000 0.689 339 V HN 0.555 nan 8.190 nan 0.000 0.462 340 G N -0.009 108.455 108.800 -0.561 0.000 2.408 340 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 340 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 340 G C 1.143 175.894 174.900 -0.248 0.000 1.150 340 G CA 0.921 45.687 45.100 -0.557 0.000 0.776 340 G HN 0.513 nan 8.290 nan 0.000 0.542 341 D N 0.431 120.745 120.400 -0.144 0.000 2.317 341 D HA 0.033 4.673 4.640 0.000 0.000 0.211 341 D C 2.649 178.891 176.300 -0.096 0.000 0.966 341 D CA 0.536 54.486 54.000 -0.084 0.000 0.876 341 D CB 0.132 40.906 40.800 -0.043 0.000 0.927 341 D HN 0.233 nan 8.370 nan 0.000 0.519 342 S N -0.019 115.597 115.700 -0.141 0.000 2.371 342 S HA -0.065 4.405 4.470 0.000 0.000 0.224 342 S C 2.337 176.870 174.600 -0.113 0.000 1.029 342 S CA 0.426 58.557 58.200 -0.115 0.000 0.978 342 S CB -0.023 63.099 63.200 -0.131 0.000 0.833 342 S HN 0.085 nan 8.310 nan 0.000 0.466 343 V N 2.445 122.254 119.914 -0.175 0.000 2.261 343 V HA -0.201 3.919 4.120 0.000 0.000 0.246 343 V C 2.229 178.288 176.094 -0.058 0.000 1.047 343 V CA 1.668 63.892 62.300 -0.127 0.000 1.015 343 V CB -0.679 31.029 31.823 -0.193 0.000 0.642 343 V HN 0.420 nan 8.190 nan 0.000 0.446 344 K N 0.748 121.112 120.400 -0.060 0.000 2.063 344 K HA -0.165 4.155 4.320 0.000 0.000 0.208 344 K C 2.289 178.884 176.600 -0.007 0.000 1.048 344 K CA 1.593 57.868 56.287 -0.019 0.000 0.928 344 K CB -0.534 31.954 32.500 -0.020 0.000 0.713 344 K HN 0.470 nan 8.250 nan 0.000 0.442 345 A N 1.463 124.270 122.820 -0.021 0.000 2.019 345 A HA -0.110 4.210 4.320 0.000 0.000 0.219 345 A C 2.327 179.912 177.584 0.001 0.000 1.164 345 A CA 1.800 53.831 52.037 -0.011 0.000 0.644 345 A CB -0.562 18.425 19.000 -0.021 0.000 0.805 345 A HN 0.356 nan 8.150 nan 0.000 0.449 346 A N -0.892 121.928 122.820 -0.000 0.000 1.970 346 A HA 0.053 4.373 4.320 0.000 0.000 0.216 346 A C 2.314 179.927 177.584 0.049 0.000 1.170 346 A CA 1.537 53.582 52.037 0.015 0.000 0.645 346 A CB -0.675 18.329 19.000 0.007 0.000 0.816 346 A HN 0.409 nan 8.150 nan 0.000 0.447 347 S N 0.271 116.012 115.700 0.067 0.000 2.419 347 S HA -0.117 4.353 4.470 0.000 0.000 0.235 347 S C 1.031 175.726 174.600 0.160 0.000 1.019 347 S CA 1.063 59.342 58.200 0.132 0.000 0.982 347 S CB -0.258 62.998 63.200 0.093 0.000 0.789 347 S HN 0.580 nan 8.310 nan 0.000 0.490 348 K N 1.586 122.040 120.400 0.089 0.000 3.000 348 K HA 0.115 4.435 4.320 0.000 0.000 0.265 348 K C 0.534 177.170 176.600 0.059 0.000 1.260 348 K CA -0.015 56.318 56.287 0.078 0.000 1.209 348 K CB -0.255 32.270 32.500 0.041 0.000 1.484 348 K HN 0.305 nan 8.250 nan 0.000 0.283 349 E N -0.406 119.838 120.200 0.074 0.000 4.361 349 E HA -0.282 4.068 4.350 0.000 0.000 0.215 349 E C -0.465 176.106 176.600 -0.048 0.000 0.799 349 E CA 1.727 58.110 56.400 -0.028 0.000 1.186 349 E CB -0.451 29.239 29.700 -0.016 0.000 1.631 349 E HN 0.391 nan 8.360 nan 0.000 0.381 350 T N 1.023 115.567 114.554 -0.017 0.000 2.738 350 T HA 0.218 4.568 4.350 0.000 0.000 0.298 350 T C -1.874 172.817 174.700 -0.016 0.000 0.962 350 T CA -1.207 60.880 62.100 -0.021 0.000 0.972 350 T CB 1.509 70.370 68.868 -0.013 0.000 0.928 350 T HN -0.012 nan 8.240 nan 0.000 0.474 351 P HA -0.136 nan 4.420 nan 0.000 0.217 351 P C -1.452 175.842 177.300 -0.010 0.000 1.162 351 P CA 1.237 64.329 63.100 -0.014 0.000 0.901 351 P CB -0.698 30.992 31.700 -0.016 0.000 0.793 352 P HA 0.035 nan 4.420 nan 0.000 0.202 352 P C -0.975 176.319 177.300 -0.010 0.000 1.027 352 P CA 1.166 64.259 63.100 -0.011 0.000 0.791 352 P CB -0.189 31.505 31.700 -0.011 0.000 0.612 353 A N 0.000 122.815 122.820 -0.008 0.000 2.254 353 A HA 0.000 4.320 4.320 0.000 0.000 0.244 353 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 353 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486