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 1pmu_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLARTX XXXXXXXPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPQ XXXXXXDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.325 176.300 0.042 0.000 2.045 45 D CA 0.000 54.016 54.000 0.027 0.000 0.868 45 D CB 0.000 40.811 40.800 0.018 0.000 0.688 46 N N 2.080 120.822 118.700 0.070 0.000 2.225 46 N HA -0.121 4.619 4.740 0.001 0.000 0.257 46 N C 1.362 176.938 175.510 0.111 0.000 1.252 46 N CA 0.874 53.993 53.050 0.115 0.000 0.833 46 N CB 0.908 39.483 38.487 0.147 0.000 1.068 46 N HN 0.415 nan 8.380 nan 0.000 0.468 47 Q N 2.462 122.334 119.800 0.120 0.000 2.436 47 Q HA -0.003 4.338 4.340 0.001 0.000 0.209 47 Q C -0.055 175.875 176.000 -0.118 0.000 0.965 47 Q CA 0.793 56.583 55.803 -0.022 0.000 0.910 47 Q CB 0.064 28.749 28.738 -0.088 0.000 0.980 47 Q HN 0.460 nan 8.270 nan 0.000 0.491 48 F N 0.839 120.816 119.950 0.046 0.000 2.461 48 F HA 0.521 5.048 4.527 0.001 0.000 0.337 48 F C -0.332 175.603 175.800 0.224 0.000 1.079 48 F CA -1.029 57.024 58.000 0.089 0.000 1.032 48 F CB 1.268 40.297 39.000 0.047 0.000 1.327 48 F HN 0.043 nan 8.300 nan 0.000 0.491 49 Y N -1.951 118.479 120.300 0.217 0.000 2.522 49 Y HA 0.541 5.092 4.550 0.001 0.000 0.326 49 Y C -1.711 174.280 175.900 0.152 0.000 1.198 49 Y CA -1.258 56.926 58.100 0.139 0.000 1.112 49 Y CB 0.548 39.052 38.460 0.073 0.000 1.342 49 Y HN 0.353 nan 8.280 nan 0.000 0.460 50 S N 2.605 118.297 115.700 -0.012 0.000 2.541 50 S HA 0.678 5.149 4.470 0.001 0.000 0.283 50 S C -1.167 173.378 174.600 -0.092 0.000 1.196 50 S CA -0.745 57.399 58.200 -0.094 0.000 1.062 50 S CB 1.662 64.884 63.200 0.037 0.000 1.009 50 S HN 0.930 nan 8.310 nan 0.000 0.502 51 V N 2.935 122.788 119.914 -0.100 0.000 2.525 51 V HA 0.447 4.568 4.120 0.001 0.000 0.299 51 V C -0.844 175.291 176.094 0.067 0.000 1.034 51 V CA -0.843 61.455 62.300 -0.003 0.000 0.863 51 V CB 1.754 33.552 31.823 -0.041 0.000 0.999 51 V HN 0.897 nan 8.190 nan 0.000 0.423 52 E N 5.051 125.294 120.200 0.072 0.000 2.220 52 E HA 0.360 4.711 4.350 0.001 0.000 0.272 52 E C -1.007 175.622 176.600 0.049 0.000 1.099 52 E CA 0.281 56.728 56.400 0.078 0.000 0.907 52 E CB 0.914 30.651 29.700 0.062 0.000 1.022 52 E HN 0.543 nan 8.360 nan 0.000 0.428 53 V N 6.078 126.024 119.914 0.054 0.000 2.350 53 V HA 0.613 4.734 4.120 0.001 0.000 0.285 53 V C 1.030 177.133 176.094 0.016 0.000 1.014 53 V CA 0.188 62.467 62.300 -0.035 0.000 0.831 53 V CB 0.548 32.218 31.823 -0.254 0.000 1.000 53 V HN 1.000 nan 8.190 nan 0.000 0.433 54 G N 5.683 114.487 108.800 0.007 0.000 2.583 54 G HA2 -0.309 3.652 3.960 0.001 0.000 0.292 54 G HA3 -0.309 3.652 3.960 0.001 0.000 0.292 54 G C 0.330 175.254 174.900 0.040 0.000 1.203 54 G CA 0.659 45.772 45.100 0.020 0.000 0.987 54 G HN 0.935 nan 8.290 nan 0.000 0.554 55 D N 0.461 120.890 120.400 0.048 0.000 2.340 55 D HA 0.404 5.045 4.640 0.001 0.000 0.217 55 D C 1.015 177.355 176.300 0.068 0.000 1.081 55 D CA 0.739 54.766 54.000 0.045 0.000 0.842 55 D CB 0.252 41.067 40.800 0.026 0.000 0.934 55 D HN 0.469 nan 8.370 nan 0.000 0.511 56 S N -0.623 115.149 115.700 0.120 0.000 2.593 56 S HA 0.599 5.069 4.470 0.001 0.000 0.297 56 S C -0.150 174.596 174.600 0.243 0.000 1.112 56 S CA -0.720 57.591 58.200 0.186 0.000 1.043 56 S CB 1.768 65.170 63.200 0.337 0.000 1.054 56 S HN 0.042 nan 8.310 nan 0.000 0.516 57 T N 2.891 117.576 114.554 0.218 0.000 2.788 57 T HA 0.464 4.815 4.350 0.001 0.000 0.296 57 T C -1.059 173.825 174.700 0.306 0.000 1.009 57 T CA -0.218 62.014 62.100 0.220 0.000 0.949 57 T CB -0.163 68.774 68.868 0.115 0.000 0.946 57 T HN 0.318 nan 8.240 nan 0.000 0.453 58 F N 2.357 122.352 119.950 0.077 0.000 2.410 58 F HA 0.386 4.913 4.527 0.001 0.000 0.349 58 F C 1.085 176.845 175.800 -0.068 0.000 1.117 58 F CA -0.844 57.229 58.000 0.122 0.000 1.104 58 F CB 1.387 40.433 39.000 0.076 0.000 1.122 58 F HN 0.314 nan 8.300 nan 0.000 0.483 59 T N 4.660 119.224 114.554 0.018 0.000 2.947 59 T HA 0.538 4.889 4.350 0.001 0.000 0.337 59 T C -0.332 174.321 174.700 -0.078 0.000 1.139 59 T CA -0.522 61.560 62.100 -0.030 0.000 0.992 59 T CB 0.263 69.184 68.868 0.088 0.000 1.043 59 T HN 0.419 nan 8.240 nan 0.000 0.498 60 V N 1.624 121.482 119.914 -0.093 0.000 3.113 60 V HA 0.704 4.824 4.120 0.001 0.000 0.316 60 V C 0.069 176.084 176.094 -0.131 0.000 1.125 60 V CA -1.550 60.769 62.300 0.031 0.000 1.026 60 V CB 1.116 33.045 31.823 0.178 0.000 1.080 60 V HN 0.655 nan 8.190 nan 0.000 0.444 61 L N 1.871 122.708 121.223 -0.644 0.000 2.499 61 L HA 0.218 4.559 4.340 0.001 0.000 0.281 61 L C 1.730 178.488 176.870 -0.186 0.000 1.234 61 L CA -0.367 54.006 54.840 -0.779 0.000 0.839 61 L CB 0.276 41.746 42.059 -0.980 0.000 1.104 61 L HN 0.753 nan 8.230 nan 0.000 0.500 62 K N 2.287 122.575 120.400 -0.187 0.000 2.211 62 K HA -0.182 4.138 4.320 0.001 0.000 0.204 62 K C 1.828 178.301 176.600 -0.212 0.000 1.047 62 K CA 1.443 57.621 56.287 -0.181 0.000 0.935 62 K CB -0.393 31.958 32.500 -0.247 0.000 0.728 62 K HN 0.610 nan 8.250 nan 0.000 0.452 63 R N 0.099 120.377 120.500 -0.369 0.000 2.127 63 R HA -0.129 4.211 4.340 0.001 0.000 0.238 63 R C 0.233 176.313 176.300 -0.366 0.000 1.134 63 R CA 0.947 56.776 56.100 -0.452 0.000 0.975 63 R CB -0.663 29.213 30.300 -0.706 0.000 0.865 63 R HN 0.033 nan 8.270 nan 0.000 0.447 64 Y N 3.042 123.334 120.300 -0.013 0.000 2.404 64 Y HA 0.223 4.773 4.550 0.001 0.000 0.344 64 Y C 0.306 176.328 175.900 0.204 0.000 0.995 64 Y CA -0.852 57.288 58.100 0.066 0.000 1.201 64 Y CB 0.736 39.252 38.460 0.093 0.000 1.151 64 Y HN 0.213 nan 8.280 nan 0.000 0.517 65 Q N 0.955 120.954 119.800 0.332 0.000 2.553 65 Q HA 0.448 4.789 4.340 0.001 0.000 0.293 65 Q C -0.530 175.633 176.000 0.271 0.000 1.038 65 Q CA -1.155 54.837 55.803 0.315 0.000 0.777 65 Q CB 1.810 30.662 28.738 0.189 0.000 1.487 65 Q HN 0.616 nan 8.270 nan 0.000 0.426 66 N N 0.080 118.903 118.700 0.206 0.000 2.776 66 N HA -0.122 4.618 4.740 0.001 0.000 0.249 66 N C -0.653 174.913 175.510 0.094 0.000 1.111 66 N CA 0.513 53.641 53.050 0.130 0.000 0.711 66 N CB -0.979 37.573 38.487 0.110 0.000 1.065 66 N HN 0.603 nan 8.380 nan 0.000 0.556 67 L N 0.235 121.510 121.223 0.087 0.000 2.578 67 L HA 0.040 4.380 4.340 0.001 0.000 0.279 67 L C 0.891 177.722 176.870 -0.065 0.000 1.227 67 L CA 1.285 56.110 54.840 -0.025 0.000 0.900 67 L CB 0.196 42.193 42.059 -0.103 0.000 1.144 67 L HN 0.149 nan 8.230 nan 0.000 0.496 68 K N 5.126 125.465 120.400 -0.102 0.000 2.527 68 K HA 0.470 4.790 4.320 0.001 0.000 0.260 68 K C -2.720 173.808 176.600 -0.120 0.000 0.937 68 K CA -1.842 54.393 56.287 -0.086 0.000 0.826 68 K CB 2.819 35.298 32.500 -0.035 0.000 1.359 68 K HN 0.115 nan 8.250 nan 0.000 0.434 69 P HA 0.077 nan 4.420 nan 0.000 0.266 69 P C 0.315 177.584 177.300 -0.052 0.000 1.215 69 P CA 0.197 63.248 63.100 -0.082 0.000 0.763 69 P CB 0.380 32.052 31.700 -0.048 0.000 0.806 70 I N 1.917 122.459 120.570 -0.046 0.000 2.394 70 I HA -0.092 4.079 4.170 0.001 0.000 0.251 70 I C 1.478 177.587 176.117 -0.014 0.000 1.136 70 I CA 1.781 63.066 61.300 -0.025 0.000 1.425 70 I CB -0.546 37.445 38.000 -0.016 0.000 1.079 70 I HN 0.675 nan 8.210 nan 0.000 0.425 71 G N -0.416 108.377 108.800 -0.010 0.000 2.443 71 G HA2 -0.274 3.687 3.960 0.001 0.000 0.209 71 G HA3 -0.274 3.687 3.960 0.001 0.000 0.209 71 G C 0.556 175.458 174.900 0.004 0.000 1.176 71 G CA 0.055 45.153 45.100 -0.003 0.000 1.074 71 G HN 0.028 nan 8.290 nan 0.000 0.577 72 S N 0.438 116.142 115.700 0.007 0.000 2.453 72 S HA 0.113 4.584 4.470 0.001 0.000 0.231 72 S C 2.278 176.885 174.600 0.013 0.000 1.005 72 S CA 1.922 60.130 58.200 0.013 0.000 0.949 72 S CB -0.632 62.578 63.200 0.016 0.000 0.774 72 S HN 1.720 nan 8.310 nan 0.000 0.510 73 G N 0.361 109.164 108.800 0.005 0.000 2.848 73 G HA2 0.320 4.281 3.960 0.001 0.000 0.208 73 G HA3 0.320 4.281 3.960 0.001 0.000 0.208 73 G C 0.362 175.263 174.900 0.001 0.000 1.152 73 G CA 0.333 45.433 45.100 0.000 0.000 0.789 73 G HN 0.591 nan 8.290 nan 0.000 0.531 74 A N 0.782 123.607 122.820 0.008 0.000 2.438 74 A HA 0.436 4.757 4.320 0.001 0.000 0.280 74 A C 0.447 178.042 177.584 0.019 0.000 1.160 74 A CA -0.136 51.911 52.037 0.016 0.000 0.821 74 A CB 0.243 19.257 19.000 0.024 0.000 1.101 74 A HN 0.169 nan 8.150 nan 0.000 0.515 75 Q N 2.062 121.870 119.800 0.013 0.000 3.006 75 Q HA 0.435 4.776 4.340 0.001 0.000 0.260 75 Q C 0.758 176.768 176.000 0.017 0.000 1.356 75 Q CA 0.995 56.805 55.803 0.012 0.000 1.070 75 Q CB 0.060 28.797 28.738 -0.002 0.000 1.507 75 Q HN 1.344 nan 8.270 nan 0.000 0.568 76 G N 0.647 109.462 108.800 0.025 0.000 2.342 76 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 76 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 76 G C -0.942 173.986 174.900 0.046 0.000 1.243 76 G CA -1.033 44.082 45.100 0.025 0.000 1.083 76 G HN 0.255 nan 8.290 nan 0.000 0.500 77 I N 1.995 122.595 120.570 0.050 0.000 2.241 77 I HA 0.457 4.628 4.170 0.001 0.000 0.294 77 I C 0.547 176.825 176.117 0.269 0.000 1.145 77 I CA -0.644 60.736 61.300 0.133 0.000 1.261 77 I CB -0.523 37.509 38.000 0.054 0.000 1.475 77 I HN 0.417 nan 8.210 nan 0.000 0.533 78 V N 5.040 125.091 119.914 0.229 0.000 2.769 78 V HA 0.705 4.825 4.120 0.001 0.000 0.312 78 V C 0.061 176.205 176.094 0.083 0.000 1.061 78 V CA -0.651 61.775 62.300 0.210 0.000 0.931 78 V CB 2.505 34.382 31.823 0.091 0.000 1.010 78 V HN 0.821 nan 8.190 nan 0.000 0.433 79 C N 1.350 120.636 119.300 -0.025 0.000 3.241 79 C HA 0.977 5.438 4.460 0.001 0.000 0.312 79 C C 0.087 175.011 174.990 -0.110 0.000 1.350 79 C CA -0.688 58.215 59.018 -0.190 0.000 1.415 79 C CB 1.063 28.455 27.740 -0.580 0.000 1.770 79 C HN 1.352 nan 8.230 nan 0.000 0.466 80 A N 1.084 123.851 122.820 -0.088 0.000 2.316 80 A HA 0.922 5.243 4.320 0.001 0.000 0.284 80 A C 0.165 177.739 177.584 -0.017 0.000 1.115 80 A CA 0.342 52.360 52.037 -0.031 0.000 0.812 80 A CB 0.414 19.409 19.000 -0.009 0.000 1.064 80 A HN 2.647 nan 8.150 nan 0.000 0.489 81 A N 0.412 123.254 122.820 0.037 0.000 2.594 81 A HA 0.572 4.892 4.320 0.001 0.000 0.295 81 A C -1.608 176.085 177.584 0.181 0.000 1.071 81 A CA -0.460 51.638 52.037 0.102 0.000 0.685 81 A CB 0.754 19.803 19.000 0.082 0.000 1.285 81 A HN 1.428 nan 8.150 nan 0.000 0.405 82 Y N 1.660 122.031 120.300 0.119 0.000 2.341 82 Y HA 0.478 5.029 4.550 0.001 0.000 0.340 82 Y C -0.185 175.824 175.900 0.182 0.000 0.997 82 Y CA -0.849 57.320 58.100 0.114 0.000 1.149 82 Y CB 1.191 39.694 38.460 0.071 0.000 1.171 82 Y HN 0.638 nan 8.280 nan 0.000 0.494 83 D N 5.831 125.955 120.400 -0.460 0.000 2.517 83 D HA 0.189 4.830 4.640 0.001 0.000 0.220 83 D C 1.086 176.956 176.300 -0.717 0.000 1.158 83 D CA 0.531 54.348 54.000 -0.306 0.000 0.992 83 D CB 0.672 41.481 40.800 0.015 0.000 1.058 83 D HN 0.858 nan 8.370 nan 0.000 0.516 84 A N 3.111 125.516 122.820 -0.692 0.000 1.985 84 A HA -0.246 4.074 4.320 0.001 0.000 0.223 84 A C 2.226 179.668 177.584 -0.237 0.000 1.189 84 A CA 1.885 53.700 52.037 -0.371 0.000 0.658 84 A CB -0.480 18.463 19.000 -0.093 0.000 0.820 84 A HN 0.474 nan 8.150 nan 0.000 0.464 85 V N -0.349 119.411 119.914 -0.257 0.000 2.270 85 V HA -0.206 3.915 4.120 0.001 0.000 0.245 85 V C 2.322 178.340 176.094 -0.125 0.000 1.043 85 V CA 1.949 64.144 62.300 -0.176 0.000 1.014 85 V CB -0.616 31.084 31.823 -0.205 0.000 0.645 85 V HN 0.591 nan 8.190 nan 0.000 0.447 86 L N -0.010 121.132 121.223 -0.136 0.000 2.591 86 L HA 0.153 4.494 4.340 0.001 0.000 0.228 86 L C 0.937 177.765 176.870 -0.071 0.000 1.133 86 L CA 0.577 55.373 54.840 -0.074 0.000 0.880 86 L CB -0.617 41.421 42.059 -0.035 0.000 1.033 86 L HN 0.507 nan 8.230 nan 0.000 0.450 87 D N 1.724 122.034 120.400 -0.149 0.000 2.697 87 D HA -0.235 4.405 4.640 0.001 0.000 0.235 87 D C 0.012 176.338 176.300 0.044 0.000 1.167 87 D CA 0.728 54.716 54.000 -0.020 0.000 0.656 87 D CB -0.264 40.599 40.800 0.104 0.000 1.025 87 D HN 0.288 nan 8.370 nan 0.000 0.419 88 R N 0.657 121.105 120.500 -0.088 0.000 2.584 88 R HA 0.330 4.671 4.340 0.001 0.000 0.276 88 R C -0.429 175.888 176.300 0.028 0.000 1.046 88 R CA -0.838 55.280 56.100 0.029 0.000 0.906 88 R CB 1.176 31.489 30.300 0.021 0.000 1.215 88 R HN 0.196 nan 8.270 nan 0.000 0.449 89 N N 0.864 119.639 118.700 0.125 0.000 2.479 89 N HA 0.250 4.990 4.740 0.001 0.000 0.257 89 N C -0.295 175.256 175.510 0.068 0.000 1.232 89 N CA -0.137 52.992 53.050 0.131 0.000 0.920 89 N CB 1.134 39.699 38.487 0.130 0.000 1.105 89 N HN 0.241 nan 8.380 nan 0.000 0.444 90 V N -1.878 118.069 119.914 0.055 0.000 3.159 90 V HA 0.887 5.008 4.120 0.001 0.000 0.308 90 V C -0.963 175.128 176.094 -0.006 0.000 1.190 90 V CA -1.134 61.176 62.300 0.016 0.000 1.037 90 V CB 1.544 33.360 31.823 -0.010 0.000 1.060 90 V HN 0.648 nan 8.190 nan 0.000 0.437 91 A N 2.897 125.708 122.820 -0.015 0.000 2.303 91 A HA 0.893 5.214 4.320 0.001 0.000 0.320 91 A C -0.628 176.954 177.584 -0.003 0.000 1.192 91 A CA -0.602 51.432 52.037 -0.005 0.000 0.821 91 A CB 0.554 19.554 19.000 0.000 0.000 1.188 91 A HN 0.913 nan 8.150 nan 0.000 0.492 92 I N 2.620 123.218 120.570 0.048 0.000 2.354 92 I HA 0.284 4.454 4.170 0.001 0.000 0.286 92 I C 0.205 176.511 176.117 0.315 0.000 1.007 92 I CA -0.297 61.089 61.300 0.144 0.000 1.167 92 I CB 1.501 39.642 38.000 0.235 0.000 1.320 92 I HN 0.659 nan 8.210 nan 0.000 0.458 93 K N 6.896 127.387 120.400 0.151 0.000 2.172 93 K HA 0.397 4.717 4.320 0.001 0.000 0.276 93 K C -0.623 175.934 176.600 -0.072 0.000 1.013 93 K CA -0.673 55.670 56.287 0.093 0.000 0.913 93 K CB 1.279 33.783 32.500 0.006 0.000 1.055 93 K HN 0.442 nan 8.250 nan 0.000 0.461 94 K N 5.229 125.482 120.400 -0.245 0.000 2.244 94 K HA 0.332 4.653 4.320 0.001 0.000 0.260 94 K C -1.310 175.001 176.600 -0.482 0.000 0.951 94 K CA -0.626 55.236 56.287 -0.708 0.000 0.826 94 K CB 0.866 32.671 32.500 -1.159 0.000 1.108 94 K HN 0.533 nan 8.250 nan 0.000 0.433 95 L N 3.411 124.325 121.223 -0.515 0.000 2.316 95 L HA 0.305 4.645 4.340 0.001 0.000 0.280 95 L C -0.576 176.044 176.870 -0.417 0.000 1.006 95 L CA -0.688 53.957 54.840 -0.326 0.000 0.836 95 L CB 1.927 43.853 42.059 -0.221 0.000 1.221 95 L HN 0.622 nan 8.230 nan 0.000 0.418 96 S N 2.846 118.322 115.700 -0.373 0.000 2.513 96 S HA 0.311 4.781 4.470 0.001 0.000 0.276 96 S C 0.311 174.626 174.600 -0.475 0.000 1.254 96 S CA -0.695 57.264 58.200 -0.401 0.000 1.053 96 S CB 0.847 63.862 63.200 -0.310 0.000 0.958 96 S HN 0.565 nan 8.310 nan 0.000 0.491 97 R N 1.301 121.417 120.500 -0.640 0.000 2.828 97 R HA -0.177 4.163 4.340 0.001 0.000 0.233 97 R C -2.182 173.474 176.300 -1.074 0.000 0.821 97 R CA -0.150 55.276 56.100 -1.125 0.000 0.563 97 R CB -1.530 28.372 30.300 -0.664 0.000 1.117 97 R HN 0.520 nan 8.270 nan 0.000 0.508 98 P HA -0.214 nan 4.420 nan 0.000 0.215 98 P C 1.048 178.199 177.300 -0.249 0.000 1.157 98 P CA 1.457 64.395 63.100 -0.269 0.000 0.874 98 P CB -0.119 31.486 31.700 -0.158 0.000 0.790 99 F N -1.140 118.843 119.950 0.056 0.000 2.605 99 F HA -0.072 4.456 4.527 0.001 0.000 0.296 99 F C 1.975 177.805 175.800 0.049 0.000 1.146 99 F CA 0.255 58.302 58.000 0.078 0.000 1.478 99 F CB -1.892 37.218 39.000 0.184 0.000 1.107 99 F HN -0.122 nan 8.300 nan 0.000 0.600 100 Q N 2.255 122.025 119.800 -0.051 0.000 1.858 100 Q HA -0.177 4.164 4.340 0.001 0.000 0.240 100 Q C 1.229 177.270 176.000 0.068 0.000 1.014 100 Q CA 2.104 57.930 55.803 0.039 0.000 0.884 100 Q CB -0.486 28.176 28.738 -0.126 0.000 0.957 100 Q HN 0.712 nan 8.270 nan 0.000 0.419 101 N N -0.675 118.023 118.700 -0.002 0.000 2.418 101 N HA -0.011 4.730 4.740 0.001 0.000 0.283 101 N C 0.700 176.223 175.510 0.022 0.000 1.267 101 N CA -0.088 52.976 53.050 0.024 0.000 0.975 101 N CB 0.262 38.745 38.487 -0.006 0.000 1.167 101 N HN 0.160 nan 8.380 nan 0.000 0.581 102 Q N -0.073 119.752 119.800 0.041 0.000 1.961 102 Q HA -0.005 4.336 4.340 0.001 0.000 0.197 102 Q C 1.691 177.632 176.000 -0.099 0.000 0.977 102 Q CA 2.194 58.021 55.803 0.040 0.000 0.830 102 Q CB -0.892 27.932 28.738 0.144 0.000 0.896 102 Q HN 0.749 nan 8.270 nan 0.000 0.437 103 T N 0.166 114.707 114.554 -0.022 0.000 2.592 103 T HA -0.296 4.055 4.350 0.001 0.000 0.267 103 T C 1.513 176.146 174.700 -0.112 0.000 1.060 103 T CA 2.000 64.077 62.100 -0.038 0.000 1.167 103 T CB -0.854 68.019 68.868 0.009 0.000 0.863 103 T HN 0.482 nan 8.240 nan 0.000 0.431 104 H N 1.341 120.304 119.070 -0.177 0.000 2.251 104 H HA -0.051 4.505 4.556 0.001 0.000 0.294 104 H C 2.357 177.493 175.328 -0.320 0.000 1.078 104 H CA 2.090 58.015 56.048 -0.204 0.000 1.246 104 H CB -0.837 28.816 29.762 -0.182 0.000 1.358 104 H HN 0.340 nan 8.280 nan 0.000 0.488 105 A N 0.731 123.324 122.820 -0.379 0.000 1.884 105 A HA -0.317 4.004 4.320 0.001 0.000 0.219 105 A C 2.334 179.270 177.584 -1.079 0.000 1.197 105 A CA 2.300 53.913 52.037 -0.708 0.000 0.637 105 A CB -0.845 17.554 19.000 -1.003 0.000 0.827 105 A HN 0.542 nan 8.150 nan 0.000 0.450 106 K N -0.952 118.702 120.400 -1.244 0.000 2.009 106 K HA -0.198 4.122 4.320 0.001 0.000 0.210 106 K C 2.455 178.865 176.600 -0.318 0.000 1.049 106 K CA 1.673 57.438 56.287 -0.869 0.000 0.929 106 K CB -0.219 32.115 32.500 -0.276 0.000 0.714 106 K HN 0.449 nan 8.250 nan 0.000 0.440 107 R N -0.015 120.318 120.500 -0.279 0.000 2.073 107 R HA -0.126 4.214 4.340 0.001 0.000 0.234 107 R C 2.173 178.362 176.300 -0.186 0.000 1.134 107 R CA 1.445 57.436 56.100 -0.182 0.000 0.952 107 R CB -0.321 29.867 30.300 -0.188 0.000 0.850 107 R HN 0.283 nan 8.270 nan 0.000 0.433 108 A N -0.020 122.612 122.820 -0.312 0.000 1.933 108 A HA -0.222 4.099 4.320 0.001 0.000 0.218 108 A C 1.950 179.504 177.584 -0.050 0.000 1.175 108 A CA 1.314 53.208 52.037 -0.239 0.000 0.628 108 A CB -0.733 18.060 19.000 -0.345 0.000 0.814 108 A HN 0.580 nan 8.150 nan 0.000 0.444 109 Y N 0.299 120.499 120.300 -0.167 0.000 2.114 109 Y HA -0.157 4.393 4.550 0.001 0.000 0.284 109 Y C 2.512 178.410 175.900 -0.004 0.000 1.119 109 Y CA 2.003 60.093 58.100 -0.017 0.000 1.108 109 Y CB -0.667 37.861 38.460 0.113 0.000 0.995 109 Y HN 0.317 nan 8.280 nan 0.000 0.491 110 R N 0.382 120.864 120.500 -0.029 0.000 2.113 110 R HA -0.221 4.119 4.340 0.001 0.000 0.244 110 R C 2.098 178.296 176.300 -0.171 0.000 1.142 110 R CA 2.157 58.176 56.100 -0.134 0.000 0.953 110 R CB -0.277 30.011 30.300 -0.020 0.000 0.860 110 R HN 0.402 nan 8.270 nan 0.000 0.438 111 E N 0.606 120.778 120.200 -0.047 0.000 2.023 111 E HA -0.228 4.123 4.350 0.001 0.000 0.196 111 E C 2.050 178.678 176.600 0.048 0.000 1.003 111 E CA 1.392 57.856 56.400 0.107 0.000 0.809 111 E CB -0.465 29.294 29.700 0.098 0.000 0.755 111 E HN 0.312 nan 8.360 nan 0.000 0.449 112 L N 1.012 122.217 121.223 -0.029 0.000 2.012 112 L HA -0.164 4.177 4.340 0.001 0.000 0.210 112 L C 2.404 179.201 176.870 -0.121 0.000 1.073 112 L CA 1.481 56.300 54.840 -0.035 0.000 0.748 112 L CB -0.708 41.344 42.059 -0.012 0.000 0.891 112 L HN -0.091 nan 8.230 nan 0.000 0.431 113 V N -0.278 119.460 119.914 -0.293 0.000 2.287 113 V HA -0.328 3.793 4.120 0.001 0.000 0.248 113 V C 2.614 178.535 176.094 -0.289 0.000 1.053 113 V CA 2.255 64.346 62.300 -0.349 0.000 1.027 113 V CB -0.472 31.003 31.823 -0.578 0.000 0.646 113 V HN 0.487 nan 8.190 nan 0.000 0.447 114 L N -1.473 119.500 121.223 -0.417 0.000 1.994 114 L HA -0.247 4.094 4.340 0.001 0.000 0.208 114 L C 2.539 179.139 176.870 -0.449 0.000 1.071 114 L CA 1.949 56.389 54.840 -0.667 0.000 0.745 114 L CB -0.498 40.672 42.059 -1.482 0.000 0.892 114 L HN 0.309 nan 8.230 nan 0.000 0.431 115 M N -0.385 119.143 119.600 -0.121 0.000 2.195 115 M HA -0.291 4.190 4.480 0.001 0.000 0.260 115 M C 2.309 178.680 176.300 0.119 0.000 1.066 115 M CA 1.778 57.261 55.300 0.306 0.000 1.089 115 M CB -0.092 32.721 32.600 0.355 0.000 1.377 115 M HN 0.148 nan 8.290 nan 0.000 0.411 116 K N -0.785 119.626 120.400 0.018 0.000 2.007 116 K HA -0.200 4.121 4.320 0.001 0.000 0.206 116 K C 2.182 178.788 176.600 0.010 0.000 1.047 116 K CA 1.607 57.903 56.287 0.014 0.000 0.937 116 K CB -0.308 32.182 32.500 -0.016 0.000 0.718 116 K HN 0.512 nan 8.250 nan 0.000 0.438 117 C N 1.383 120.661 119.300 -0.037 0.000 2.413 117 C HA -0.025 4.435 4.460 0.001 0.000 0.276 117 C C 1.409 176.417 174.990 0.030 0.000 1.236 117 C CA 0.410 59.411 59.018 -0.027 0.000 1.735 117 C CB -0.797 26.891 27.740 -0.086 0.000 2.031 117 C HN 0.295 nan 8.230 nan 0.000 0.474 118 V N 1.551 121.496 119.914 0.052 0.000 2.924 118 V HA 0.402 4.523 4.120 0.001 0.000 0.305 118 V C -0.189 175.994 176.094 0.149 0.000 1.073 118 V CA 0.074 62.475 62.300 0.170 0.000 1.098 118 V CB 0.827 32.817 31.823 0.278 0.000 1.000 118 V HN 0.668 nan 8.190 nan 0.000 0.484 119 N N 1.727 120.510 118.700 0.138 0.000 2.751 119 N HA 0.253 4.994 4.740 0.001 0.000 0.238 119 N C -1.373 174.141 175.510 0.007 0.000 1.351 119 N CA -0.348 52.743 53.050 0.069 0.000 0.751 119 N CB 0.403 38.920 38.487 0.051 0.000 1.342 119 N HN 1.084 nan 8.380 nan 0.000 0.540 120 H N 1.771 120.754 119.070 -0.146 0.000 2.865 120 H HA 0.250 4.807 4.556 0.001 0.000 0.362 120 H C 0.600 175.834 175.328 -0.157 0.000 1.114 120 H CA -0.357 55.529 56.048 -0.271 0.000 1.208 120 H CB 1.809 31.223 29.762 -0.580 0.000 1.727 120 H HN 0.417 nan 8.280 nan 0.000 0.534 121 K N 2.552 122.908 120.400 -0.074 0.000 2.286 121 K HA -0.126 4.195 4.320 0.001 0.000 0.203 121 K C -0.056 176.590 176.600 0.077 0.000 1.045 121 K CA 2.010 58.292 56.287 -0.008 0.000 0.935 121 K CB 0.002 32.441 32.500 -0.102 0.000 0.737 121 K HN 0.432 nan 8.250 nan 0.000 0.460 122 N N 0.341 119.203 118.700 0.269 0.000 2.238 122 N HA 0.177 4.918 4.740 0.001 0.000 0.222 122 N C -1.037 174.408 175.510 -0.109 0.000 1.133 122 N CA -0.310 52.737 53.050 -0.005 0.000 0.854 122 N CB 0.636 39.080 38.487 -0.072 0.000 1.041 122 N HN 0.050 nan 8.380 nan 0.000 0.510 123 I N 1.462 122.002 120.570 -0.051 0.000 2.447 123 I HA 0.257 4.428 4.170 0.001 0.000 0.287 123 I C 0.013 176.097 176.117 -0.056 0.000 1.023 123 I CA -1.296 59.946 61.300 -0.096 0.000 1.083 123 I CB 1.216 39.208 38.000 -0.013 0.000 1.245 123 I HN -0.026 nan 8.210 nan 0.000 0.434 124 I N 6.163 126.663 120.570 -0.116 0.000 2.906 124 I HA -0.121 4.050 4.170 0.001 0.000 0.302 124 I C 0.864 176.979 176.117 -0.002 0.000 1.220 124 I CA 0.860 62.117 61.300 -0.071 0.000 1.441 124 I CB 0.388 38.324 38.000 -0.107 0.000 1.336 124 I HN 0.741 nan 8.210 nan 0.000 0.565 125 S N 7.633 123.346 115.700 0.022 0.000 2.617 125 S HA 0.523 4.994 4.470 0.001 0.000 0.283 125 S C -0.447 174.186 174.600 0.056 0.000 1.189 125 S CA -1.028 57.206 58.200 0.056 0.000 1.036 125 S CB 1.585 64.812 63.200 0.045 0.000 1.014 125 S HN 0.554 nan 8.310 nan 0.000 0.522 126 L N 3.288 124.555 121.223 0.074 0.000 2.302 126 L HA 0.396 4.737 4.340 0.001 0.000 0.285 126 L C 0.746 177.660 176.870 0.074 0.000 1.090 126 L CA -0.555 54.328 54.840 0.071 0.000 0.866 126 L CB -0.601 41.505 42.059 0.078 0.000 1.244 126 L HN 0.917 nan 8.230 nan 0.000 0.435 127 L N 3.060 124.327 121.223 0.073 0.000 2.191 127 L HA -0.070 4.271 4.340 0.001 0.000 0.212 127 L C 0.381 177.332 176.870 0.135 0.000 1.103 127 L CA 0.745 55.641 54.840 0.094 0.000 0.769 127 L CB -0.165 41.952 42.059 0.097 0.000 0.908 127 L HN 0.796 nan 8.230 nan 0.000 0.438 128 N N -1.507 117.283 118.700 0.150 0.000 4.451 128 N HA 0.232 4.973 4.740 0.001 0.000 0.195 128 N C -1.458 174.185 175.510 0.222 0.000 1.087 128 N CA -0.401 52.781 53.050 0.220 0.000 1.025 128 N CB 1.088 39.779 38.487 0.339 0.000 1.603 128 N HN -0.166 nan 8.380 nan 0.000 0.631 129 V N 0.186 120.239 119.914 0.231 0.000 2.789 129 V HA 1.025 5.146 4.120 0.001 0.000 0.311 129 V C -0.668 175.607 176.094 0.302 0.000 1.073 129 V CA -0.646 61.742 62.300 0.147 0.000 0.921 129 V CB 1.044 32.918 31.823 0.086 0.000 1.009 129 V HN 0.750 nan 8.190 nan 0.000 0.426 130 F N 0.110 120.224 119.950 0.274 0.000 2.817 130 F HA 0.916 5.444 4.527 0.001 0.000 0.317 130 F C -0.798 175.273 175.800 0.451 0.000 1.168 130 F CA -0.356 57.847 58.000 0.339 0.000 0.911 130 F CB 1.405 40.639 39.000 0.390 0.000 1.337 130 F HN 0.810 nan 8.300 nan 0.000 0.464 131 T N 0.354 115.374 114.554 0.777 0.000 2.933 131 T HA 0.547 4.897 4.350 0.001 0.000 0.305 131 T C -2.652 172.276 174.700 0.380 0.000 1.092 131 T CA -1.759 60.722 62.100 0.634 0.000 1.008 131 T CB 2.061 71.308 68.868 0.632 0.000 1.102 131 T HN 0.428 nan 8.240 nan 0.000 0.469 132 P HA 0.022 nan 4.420 nan 0.000 0.216 132 P C -0.111 176.964 177.300 -0.375 0.000 1.153 132 P CA 0.768 63.389 63.100 -0.797 0.000 0.844 132 P CB 0.068 31.540 31.700 -0.380 0.000 0.787 133 Q N 0.187 119.984 119.800 -0.005 0.000 2.349 133 Q HA -0.014 4.327 4.340 0.001 0.000 0.287 133 Q C 0.825 176.929 176.000 0.173 0.000 1.044 133 Q CA 0.974 56.836 55.803 0.099 0.000 0.918 133 Q CB 0.093 28.957 28.738 0.209 0.000 1.242 133 Q HN 0.223 nan 8.270 nan 0.000 0.405 134 K N 0.139 120.613 120.400 0.125 0.000 2.358 134 K HA 0.110 4.431 4.320 0.001 0.000 0.197 134 K C 0.058 176.769 176.600 0.185 0.000 1.025 134 K CA 0.305 56.690 56.287 0.164 0.000 1.104 134 K CB 0.551 33.112 32.500 0.102 0.000 0.855 134 K HN 0.729 nan 8.250 nan 0.000 0.531 135 T N -2.345 112.259 114.554 0.083 0.000 2.894 135 T HA 0.202 4.553 4.350 0.001 0.000 0.309 135 T C 0.511 174.908 174.700 -0.505 0.000 1.208 135 T CA -0.969 61.074 62.100 -0.096 0.000 1.016 135 T CB 1.634 70.469 68.868 -0.056 0.000 1.192 135 T HN -0.030 nan 8.240 nan 0.000 0.491 136 L N 1.438 122.140 121.223 -0.869 0.000 2.081 136 L HA -0.017 4.324 4.340 0.001 0.000 0.212 136 L C 2.121 178.776 176.870 -0.358 0.000 1.080 136 L CA 2.176 56.444 54.840 -0.954 0.000 0.754 136 L CB -0.979 40.755 42.059 -0.541 0.000 0.893 136 L HN 0.836 nan 8.230 nan 0.000 0.433 137 E N 0.491 120.557 120.200 -0.224 0.000 2.005 137 E HA -0.220 4.131 4.350 0.001 0.000 0.198 137 E C 2.101 178.657 176.600 -0.073 0.000 1.010 137 E CA 2.028 58.354 56.400 -0.123 0.000 0.825 137 E CB -0.548 29.103 29.700 -0.082 0.000 0.769 137 E HN 0.631 nan 8.360 nan 0.000 0.456 138 E N 0.052 120.224 120.200 -0.047 0.000 2.209 138 E HA -0.142 4.209 4.350 0.001 0.000 0.196 138 E C 0.174 176.808 176.600 0.057 0.000 0.993 138 E CA -0.049 56.352 56.400 0.002 0.000 0.819 138 E CB -0.331 29.376 29.700 0.012 0.000 0.745 138 E HN 0.115 nan 8.360 nan 0.000 0.477 139 F N 1.850 121.722 119.950 -0.130 0.000 2.579 139 F HA -0.217 4.310 4.527 0.001 0.000 0.397 139 F C 1.055 176.942 175.800 0.145 0.000 1.027 139 F CA 0.809 58.792 58.000 -0.029 0.000 1.217 139 F CB 0.475 39.362 39.000 -0.189 0.000 0.986 139 F HN -0.093 nan 8.300 nan 0.000 0.551 140 Q N 2.888 122.418 119.800 -0.450 0.000 2.258 140 Q HA 0.126 4.466 4.340 0.001 0.000 0.173 140 Q C -0.574 175.038 176.000 -0.647 0.000 0.618 140 Q CA 0.146 55.725 55.803 -0.373 0.000 0.841 140 Q CB 0.174 28.813 28.738 -0.165 0.000 1.177 140 Q HN 0.570 nan 8.270 nan 0.000 0.441 141 D N 1.346 121.472 120.400 -0.457 0.000 2.193 141 D HA 0.451 5.092 4.640 0.001 0.000 0.249 141 D C -0.355 175.739 176.300 -0.345 0.000 1.034 141 D CA -0.328 53.389 54.000 -0.471 0.000 0.902 141 D CB 2.528 43.050 40.800 -0.463 0.000 1.182 141 D HN -0.159 nan 8.370 nan 0.000 0.436 142 V N 1.668 121.323 119.914 -0.432 0.000 2.540 142 V HA 0.272 4.392 4.120 0.001 0.000 0.302 142 V C -1.164 174.610 176.094 -0.533 0.000 1.035 142 V CA -0.824 61.351 62.300 -0.209 0.000 0.873 142 V CB 1.194 33.018 31.823 0.002 0.000 0.992 142 V HN 0.410 nan 8.190 nan 0.000 0.428 143 Y N 4.605 124.647 120.300 -0.431 0.000 2.345 143 Y HA 0.603 5.153 4.550 0.001 0.000 0.331 143 Y C 0.008 175.583 175.900 -0.541 0.000 0.959 143 Y CA -0.620 57.107 58.100 -0.622 0.000 1.204 143 Y CB 1.477 39.258 38.460 -1.132 0.000 1.135 143 Y HN 0.448 nan 8.280 nan 0.000 0.477 144 L N 4.858 125.989 121.223 -0.154 0.000 2.276 144 L HA 0.554 4.894 4.340 0.001 0.000 0.286 144 L C -0.549 176.294 176.870 -0.045 0.000 1.061 144 L CA -0.943 53.852 54.840 -0.075 0.000 0.807 144 L CB 0.730 42.767 42.059 -0.037 0.000 1.177 144 L HN 0.295 nan 8.230 nan 0.000 0.429 145 V N 5.088 124.991 119.914 -0.020 0.000 2.435 145 V HA 0.601 4.722 4.120 0.001 0.000 0.290 145 V C 0.163 176.260 176.094 0.006 0.000 1.030 145 V CA -0.475 61.797 62.300 -0.047 0.000 0.881 145 V CB 1.493 33.275 31.823 -0.068 0.000 0.983 145 V HN 0.839 nan 8.190 nan 0.000 0.445 146 M N 1.373 120.970 119.600 -0.005 0.000 2.520 146 M HA 0.644 5.124 4.480 0.001 0.000 0.280 146 M C -0.599 175.707 176.300 0.009 0.000 1.232 146 M CA -0.762 54.547 55.300 0.014 0.000 0.892 146 M CB 2.072 34.677 32.600 0.009 0.000 1.728 146 M HN 0.577 nan 8.290 nan 0.000 0.475 147 E N 1.334 121.544 120.200 0.017 0.000 2.508 147 E HA 0.139 4.489 4.350 0.001 0.000 0.266 147 E C -1.650 174.954 176.600 0.006 0.000 1.010 147 E CA -0.121 56.289 56.400 0.016 0.000 0.955 147 E CB 0.725 30.433 29.700 0.013 0.000 0.946 147 E HN 0.588 nan 8.360 nan 0.000 0.454 148 L N 4.960 126.191 121.223 0.013 0.000 2.307 148 L HA 0.309 4.649 4.340 0.001 0.000 0.284 148 L C -0.590 176.284 176.870 0.006 0.000 1.023 148 L CA -0.519 54.326 54.840 0.009 0.000 0.810 148 L CB 1.245 43.317 42.059 0.020 0.000 1.231 148 L HN 0.636 nan 8.230 nan 0.000 0.423 149 M N 2.176 121.772 119.600 -0.006 0.000 2.278 149 M HA 0.335 4.815 4.480 0.001 0.000 0.227 149 M C 0.427 176.723 176.300 -0.006 0.000 1.138 149 M CA -0.119 55.174 55.300 -0.011 0.000 1.014 149 M CB 0.236 32.819 32.600 -0.028 0.000 1.289 149 M HN 0.531 nan 8.290 nan 0.000 0.567 150 D N -0.661 119.733 120.400 -0.010 0.000 2.449 150 D HA 0.475 5.115 4.640 0.001 0.000 0.210 150 D C -0.117 176.177 176.300 -0.010 0.000 1.094 150 D CA 0.360 54.357 54.000 -0.005 0.000 0.846 150 D CB 0.953 41.753 40.800 -0.001 0.000 1.003 150 D HN 0.501 nan 8.370 nan 0.000 0.504 151 A N 0.727 123.536 122.820 -0.019 0.000 2.566 151 A HA 0.495 4.816 4.320 0.001 0.000 0.290 151 A C -1.446 176.118 177.584 -0.034 0.000 1.071 151 A CA -0.896 51.128 52.037 -0.021 0.000 0.658 151 A CB 1.016 20.006 19.000 -0.018 0.000 1.285 151 A HN 0.092 nan 8.150 nan 0.000 0.427 152 N N -0.590 118.089 118.700 -0.036 0.000 2.525 152 N HA 0.585 5.325 4.740 0.001 0.000 0.288 152 N C 0.537 176.013 175.510 -0.057 0.000 1.242 152 N CA -0.831 52.188 53.050 -0.053 0.000 0.905 152 N CB 0.403 38.861 38.487 -0.048 0.000 1.258 152 N HN 0.446 nan 8.380 nan 0.000 0.551 153 L N -0.396 120.779 121.223 -0.081 0.000 2.127 153 L HA -0.204 4.136 4.340 0.001 0.000 0.211 153 L C 1.763 178.599 176.870 -0.056 0.000 1.089 153 L CA 1.037 55.828 54.840 -0.083 0.000 0.757 153 L CB -0.544 41.440 42.059 -0.125 0.000 0.899 153 L HN 0.659 nan 8.230 nan 0.000 0.434 154 C N -0.237 119.035 119.300 -0.047 0.000 2.376 154 C HA -0.239 4.222 4.460 0.001 0.000 0.275 154 C C 2.844 177.834 174.990 0.001 0.000 1.200 154 C CA 0.961 59.971 59.018 -0.013 0.000 1.756 154 C CB -1.103 26.638 27.740 0.002 0.000 2.050 154 C HN 0.573 nan 8.230 nan 0.000 0.460 155 Q N 0.361 120.158 119.800 -0.006 0.000 1.975 155 Q HA -0.183 4.158 4.340 0.001 0.000 0.205 155 Q C 2.400 178.404 176.000 0.007 0.000 0.990 155 Q CA 1.758 57.561 55.803 0.001 0.000 0.845 155 Q CB -0.865 27.869 28.738 -0.006 0.000 0.913 155 Q HN 0.593 nan 8.270 nan 0.000 0.420 156 V N 1.859 121.771 119.914 -0.004 0.000 2.317 156 V HA -0.291 3.829 4.120 0.001 0.000 0.251 156 V C 2.354 178.462 176.094 0.024 0.000 1.065 156 V CA 1.857 64.159 62.300 0.002 0.000 1.049 156 V CB -0.663 31.148 31.823 -0.020 0.000 0.651 156 V HN 0.338 nan 8.190 nan 0.000 0.450 157 I N -0.409 120.168 120.570 0.012 0.000 2.335 157 I HA -0.289 3.881 4.170 0.001 0.000 0.251 157 I C 2.463 178.671 176.117 0.151 0.000 1.129 157 I CA 1.477 62.788 61.300 0.018 0.000 1.402 157 I CB -0.381 37.615 38.000 -0.008 0.000 1.069 157 I HN 0.428 nan 8.210 nan 0.000 0.424 158 Q N 0.090 119.970 119.800 0.133 0.000 2.451 158 Q HA 0.091 4.431 4.340 0.001 0.000 0.206 158 Q C 0.691 176.731 176.000 0.066 0.000 0.947 158 Q CA 0.367 56.254 55.803 0.139 0.000 0.937 158 Q CB 0.163 28.928 28.738 0.045 0.000 1.025 158 Q HN 0.537 nan 8.270 nan 0.000 0.511 159 M N 0.961 120.621 119.600 0.099 0.000 2.228 159 M HA 0.079 4.560 4.480 0.001 0.000 0.326 159 M C 0.324 176.680 176.300 0.093 0.000 1.122 159 M CA -0.085 55.247 55.300 0.054 0.000 1.161 159 M CB 0.351 32.978 32.600 0.046 0.000 1.437 159 M HN -0.076 nan 8.290 nan 0.000 0.465 160 E N 1.839 122.046 120.200 0.012 0.000 2.417 160 E HA 0.048 4.398 4.350 0.001 0.000 0.261 160 E C -0.878 175.767 176.600 0.075 0.000 1.000 160 E CA -0.483 55.924 56.400 0.011 0.000 0.919 160 E CB 0.528 30.219 29.700 -0.016 0.000 0.955 160 E HN 0.449 nan 8.360 nan 0.000 0.455 161 L N 4.937 126.234 121.223 0.123 0.000 2.660 161 L HA 0.045 4.386 4.340 0.001 0.000 0.272 161 L C -0.778 176.078 176.870 -0.024 0.000 1.194 161 L CA 1.069 55.929 54.840 0.033 0.000 0.945 161 L CB 0.106 42.136 42.059 -0.048 0.000 1.212 161 L HN 0.621 nan 8.230 nan 0.000 0.490 162 D N 2.814 123.216 120.400 0.005 0.000 2.502 162 D HA 0.259 4.900 4.640 0.001 0.000 0.249 162 D C 0.838 177.197 176.300 0.099 0.000 1.092 162 D CA -0.404 53.616 54.000 0.032 0.000 0.839 162 D CB 0.859 41.706 40.800 0.078 0.000 1.264 162 D HN 0.559 nan 8.370 nan 0.000 0.511 163 H N 2.609 121.841 119.070 0.270 0.000 2.353 163 H HA -0.085 4.472 4.556 0.001 0.000 0.300 163 H C 1.167 176.633 175.328 0.230 0.000 1.090 163 H CA 1.097 57.336 56.048 0.318 0.000 1.327 163 H CB 0.365 30.331 29.762 0.339 0.000 1.383 163 H HN 0.559 nan 8.280 nan 0.000 0.508 164 E N 0.903 121.320 120.200 0.362 0.000 2.031 164 E HA -0.153 4.197 4.350 0.001 0.000 0.193 164 E C 2.358 179.152 176.600 0.323 0.000 0.994 164 E CA 0.547 57.188 56.400 0.401 0.000 0.800 164 E CB -0.335 29.569 29.700 0.340 0.000 0.752 164 E HN 0.398 nan 8.360 nan 0.000 0.447 165 R N 0.470 121.095 120.500 0.208 0.000 2.082 165 R HA -0.129 4.212 4.340 0.001 0.000 0.234 165 R C 2.502 178.876 176.300 0.124 0.000 1.136 165 R CA 2.026 58.205 56.100 0.131 0.000 0.935 165 R CB -0.373 29.986 30.300 0.098 0.000 0.842 165 R HN 0.191 nan 8.270 nan 0.000 0.430 166 M N 0.043 119.747 119.600 0.173 0.000 2.108 166 M HA -0.185 4.295 4.480 0.001 0.000 0.261 166 M C 2.305 178.753 176.300 0.246 0.000 1.066 166 M CA 2.216 57.635 55.300 0.198 0.000 1.107 166 M CB -0.158 32.610 32.600 0.280 0.000 1.356 166 M HN 0.247 nan 8.290 nan 0.000 0.406 167 S N -0.539 115.315 115.700 0.258 0.000 2.353 167 S HA -0.223 4.247 4.470 0.001 0.000 0.222 167 S C 1.878 176.567 174.600 0.147 0.000 1.035 167 S CA 1.542 59.852 58.200 0.183 0.000 1.025 167 S CB -0.698 62.572 63.200 0.116 0.000 0.902 167 S HN 0.696 nan 8.310 nan 0.000 0.440 168 Y N 2.217 122.313 120.300 -0.339 0.000 2.081 168 Y HA -0.138 4.413 4.550 0.001 0.000 0.280 168 Y C 2.018 177.728 175.900 -0.316 0.000 1.163 168 Y CA 1.671 59.226 58.100 -0.908 0.000 1.135 168 Y CB -1.037 36.756 38.460 -1.111 0.000 0.970 168 Y HN 0.288 nan 8.280 nan 0.000 0.498 169 L N -0.693 120.396 121.223 -0.224 0.000 1.971 169 L HA -0.325 4.016 4.340 0.001 0.000 0.215 169 L C 2.657 179.438 176.870 -0.148 0.000 1.072 169 L CA 1.829 56.525 54.840 -0.239 0.000 0.758 169 L CB -1.061 40.926 42.059 -0.120 0.000 0.889 169 L HN 0.214 nan 8.230 nan 0.000 0.433 170 L N -1.479 119.737 121.223 -0.011 0.000 2.013 170 L HA -0.300 4.041 4.340 0.001 0.000 0.212 170 L C 2.709 179.614 176.870 0.059 0.000 1.073 170 L CA 1.665 56.531 54.840 0.043 0.000 0.753 170 L CB -0.890 41.266 42.059 0.160 0.000 0.890 170 L HN 0.280 nan 8.230 nan 0.000 0.432 171 Y N 1.095 121.394 120.300 -0.002 0.000 2.128 171 Y HA -0.316 4.234 4.550 0.001 0.000 0.284 171 Y C 2.692 178.558 175.900 -0.056 0.000 1.154 171 Y CA 1.795 59.923 58.100 0.048 0.000 1.149 171 Y CB -0.425 38.115 38.460 0.133 0.000 0.976 171 Y HN 0.177 nan 8.280 nan 0.000 0.505 172 Q N -0.463 119.169 119.800 -0.280 0.000 2.170 172 Q HA -0.199 4.142 4.340 0.001 0.000 0.203 172 Q C 2.324 178.131 176.000 -0.321 0.000 0.976 172 Q CA 1.849 57.405 55.803 -0.412 0.000 0.858 172 Q CB -0.165 28.297 28.738 -0.460 0.000 0.907 172 Q HN 0.594 nan 8.270 nan 0.000 0.433 173 M N -0.050 119.404 119.600 -0.243 0.000 2.156 173 M HA -0.141 4.340 4.480 0.001 0.000 0.264 173 M C 2.009 178.180 176.300 -0.214 0.000 1.067 173 M CA 1.246 56.417 55.300 -0.215 0.000 1.131 173 M CB -0.084 32.417 32.600 -0.165 0.000 1.368 173 M HN 0.213 nan 8.290 nan 0.000 0.416 174 L N -0.755 120.360 121.223 -0.179 0.000 2.042 174 L HA -0.295 4.046 4.340 0.001 0.000 0.210 174 L C 2.612 179.358 176.870 -0.206 0.000 1.076 174 L CA 1.179 55.932 54.840 -0.144 0.000 0.749 174 L CB -0.910 41.118 42.059 -0.052 0.000 0.893 174 L HN 0.461 nan 8.230 nan 0.000 0.432 175 C N 0.118 119.232 119.300 -0.310 0.000 2.418 175 C HA -0.158 4.303 4.460 0.001 0.000 0.280 175 C C 2.964 177.799 174.990 -0.258 0.000 1.223 175 C CA 1.049 59.913 59.018 -0.257 0.000 1.736 175 C CB -1.604 25.942 27.740 -0.324 0.000 2.056 175 C HN 0.714 nan 8.230 nan 0.000 0.459 176 G N 0.507 109.088 108.800 -0.365 0.000 2.553 176 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 176 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 176 G C 1.424 176.122 174.900 -0.336 0.000 1.195 176 G CA 1.320 46.114 45.100 -0.509 0.000 0.779 176 G HN 0.589 nan 8.290 nan 0.000 0.577 177 I N 0.611 120.995 120.570 -0.309 0.000 2.248 177 I HA -0.216 3.955 4.170 0.001 0.000 0.248 177 I C 2.700 178.473 176.117 -0.573 0.000 1.107 177 I CA 1.652 62.703 61.300 -0.415 0.000 1.373 177 I CB -0.188 37.590 38.000 -0.370 0.000 1.055 177 I HN 0.196 nan 8.210 nan 0.000 0.418 178 K N 0.062 120.277 120.400 -0.307 0.000 2.057 178 K HA -0.224 4.096 4.320 0.001 0.000 0.206 178 K C 2.366 178.944 176.600 -0.037 0.000 1.050 178 K CA 1.204 57.407 56.287 -0.140 0.000 0.935 178 K CB -0.207 32.278 32.500 -0.024 0.000 0.715 178 K HN 0.401 nan 8.250 nan 0.000 0.439 179 H N 0.843 119.820 119.070 -0.155 0.000 2.321 179 H HA -0.104 4.452 4.556 0.001 0.000 0.300 179 H C 2.131 177.447 175.328 -0.020 0.000 1.087 179 H CA 1.791 57.793 56.048 -0.076 0.000 1.319 179 H CB 0.061 29.693 29.762 -0.217 0.000 1.379 179 H HN 0.164 nan 8.280 nan 0.000 0.501 180 L N -0.334 120.902 121.223 0.022 0.000 1.989 180 L HA -0.246 4.095 4.340 0.001 0.000 0.211 180 L C 2.617 179.581 176.870 0.156 0.000 1.071 180 L CA 1.610 56.511 54.840 0.101 0.000 0.749 180 L CB -0.850 41.298 42.059 0.149 0.000 0.890 180 L HN 0.441 nan 8.230 nan 0.000 0.431 181 H N -0.628 118.468 119.070 0.044 0.000 2.319 181 H HA -0.163 4.394 4.556 0.001 0.000 0.299 181 H C 2.472 177.806 175.328 0.010 0.000 1.092 181 H CA 1.286 57.362 56.048 0.046 0.000 1.302 181 H CB -0.020 29.779 29.762 0.062 0.000 1.373 181 H HN 0.412 nan 8.280 nan 0.000 0.497 182 S N 0.453 116.218 115.700 0.108 0.000 2.584 182 S HA 0.020 4.491 4.470 0.001 0.000 0.240 182 S C 1.682 176.255 174.600 -0.045 0.000 0.975 182 S CA 0.574 58.781 58.200 0.013 0.000 0.949 182 S CB 0.076 63.253 63.200 -0.039 0.000 0.761 182 S HN 0.445 nan 8.310 nan 0.000 0.536 183 A N -0.323 122.477 122.820 -0.034 0.000 2.469 183 A HA 0.681 5.001 4.320 0.001 0.000 0.245 183 A C 1.473 179.058 177.584 0.000 0.000 1.221 183 A CA 0.236 52.243 52.037 -0.050 0.000 0.946 183 A CB -0.382 18.567 19.000 -0.085 0.000 1.049 183 A HN 1.456 nan 8.150 nan 0.000 0.529 184 G N -0.375 108.447 108.800 0.038 0.000 2.157 184 G HA2 -0.206 3.755 3.960 0.001 0.000 0.248 184 G HA3 -0.206 3.755 3.960 0.001 0.000 0.248 184 G C 0.042 174.988 174.900 0.078 0.000 0.979 184 G CA 0.284 45.410 45.100 0.044 0.000 0.650 184 G HN 0.478 nan 8.290 nan 0.000 0.529 185 I N 1.281 121.922 120.570 0.117 0.000 2.315 185 I HA 0.492 4.663 4.170 0.001 0.000 0.291 185 I C 0.329 176.620 176.117 0.290 0.000 1.006 185 I CA -0.648 60.750 61.300 0.163 0.000 1.265 185 I CB 1.194 39.289 38.000 0.159 0.000 1.387 185 I HN -0.023 nan 8.210 nan 0.000 0.475 186 I N 5.870 126.579 120.570 0.230 0.000 2.420 186 I HA 0.173 4.343 4.170 0.001 0.000 0.282 186 I C 1.231 177.459 176.117 0.185 0.000 1.019 186 I CA -0.556 60.890 61.300 0.244 0.000 1.130 186 I CB 1.261 39.354 38.000 0.154 0.000 1.262 186 I HN 0.673 nan 8.210 nan 0.000 0.454 187 H N 6.103 125.282 119.070 0.182 0.000 2.289 187 H HA -0.175 4.381 4.556 0.001 0.000 0.296 187 H C 1.229 176.570 175.328 0.021 0.000 1.091 187 H CA 2.382 58.487 56.048 0.095 0.000 1.274 187 H CB 0.392 30.202 29.762 0.080 0.000 1.364 187 H HN 0.570 nan 8.280 nan 0.000 0.490 188 R N -0.839 119.749 120.500 0.147 0.000 4.018 188 R HA -0.225 4.116 4.340 0.001 0.000 0.412 188 R C -0.178 176.196 176.300 0.124 0.000 1.112 188 R CA 1.459 57.569 56.100 0.018 0.000 1.358 188 R CB -1.118 29.040 30.300 -0.237 0.000 1.925 188 R HN 0.374 nan 8.270 nan 0.000 0.561 189 D N -0.214 120.364 120.400 0.297 0.000 2.952 189 D HA 0.229 4.870 4.640 0.001 0.000 0.373 189 D C -0.819 175.716 176.300 0.392 0.000 1.360 189 D CA -0.230 53.947 54.000 0.296 0.000 0.788 189 D CB 0.377 41.271 40.800 0.156 0.000 1.192 189 D HN 0.103 nan 8.370 nan 0.000 0.462 190 L N 1.939 123.303 121.223 0.235 0.000 2.360 190 L HA 0.356 4.697 4.340 0.001 0.000 0.276 190 L C 0.397 177.227 176.870 -0.067 0.000 1.121 190 L CA 0.160 54.929 54.840 -0.118 0.000 0.845 190 L CB 0.611 42.554 42.059 -0.194 0.000 1.143 190 L HN 0.147 nan 8.230 nan 0.000 0.452 191 K N 2.512 122.800 120.400 -0.187 0.000 2.556 191 K HA 0.465 4.786 4.320 0.001 0.000 0.274 191 K C -2.758 173.615 176.600 -0.378 0.000 0.966 191 K CA -1.718 54.335 56.287 -0.390 0.000 0.865 191 K CB 1.819 34.264 32.500 -0.092 0.000 1.444 191 K HN -0.050 nan 8.250 nan 0.000 0.433 192 P HA -0.237 nan 4.420 nan 0.000 0.217 192 P C 1.124 178.336 177.300 -0.147 0.000 1.148 192 P CA 1.696 64.629 63.100 -0.278 0.000 0.828 192 P CB 0.101 31.660 31.700 -0.236 0.000 0.783 193 S N -0.643 114.998 115.700 -0.098 0.000 2.489 193 S HA -0.080 4.391 4.470 0.001 0.000 0.228 193 S C 1.336 175.906 174.600 -0.049 0.000 0.995 193 S CA 0.867 59.044 58.200 -0.039 0.000 0.934 193 S CB -1.210 62.000 63.200 0.017 0.000 0.771 193 S HN 0.225 nan 8.310 nan 0.000 0.522 194 N N 0.848 119.501 118.700 -0.077 0.000 2.238 194 N HA 0.323 5.064 4.740 0.001 0.000 0.222 194 N C -0.419 175.013 175.510 -0.130 0.000 1.133 194 N CA -0.397 52.606 53.050 -0.077 0.000 0.854 194 N CB -0.180 38.288 38.487 -0.031 0.000 1.041 194 N HN 0.463 nan 8.380 nan 0.000 0.510 195 I N 0.619 121.104 120.570 -0.142 0.000 2.499 195 I HA 0.415 4.585 4.170 0.001 0.000 0.288 195 I C -0.587 175.456 176.117 -0.124 0.000 1.048 195 I CA -1.377 59.827 61.300 -0.160 0.000 1.062 195 I CB 2.239 40.124 38.000 -0.191 0.000 1.238 195 I HN -0.109 nan 8.210 nan 0.000 0.426 196 V N 4.400 124.246 119.914 -0.114 0.000 3.046 196 V HA 0.913 5.033 4.120 0.001 0.000 0.316 196 V C -0.450 175.589 176.094 -0.092 0.000 1.104 196 V CA -0.781 61.466 62.300 -0.088 0.000 1.006 196 V CB 1.975 33.757 31.823 -0.068 0.000 1.058 196 V HN 0.585 nan 8.190 nan 0.000 0.440 197 V N -1.414 118.456 119.914 -0.073 0.000 3.049 197 V HA 0.683 4.803 4.120 0.001 0.000 0.309 197 V C -0.528 175.539 176.094 -0.045 0.000 1.148 197 V CA -0.820 61.436 62.300 -0.074 0.000 0.990 197 V CB 1.899 33.672 31.823 -0.083 0.000 1.039 197 V HN 1.079 nan 8.190 nan 0.000 0.430 198 K N 1.109 121.487 120.400 -0.037 0.000 2.362 198 K HA 0.504 4.824 4.320 0.001 0.000 0.245 198 K C 1.267 177.864 176.600 -0.004 0.000 1.040 198 K CA 0.018 56.297 56.287 -0.014 0.000 0.961 198 K CB 1.455 33.952 32.500 -0.004 0.000 1.252 198 K HN 0.834 nan 8.250 nan 0.000 0.503 199 S N 1.361 117.065 115.700 0.007 0.000 2.402 199 S HA -0.142 4.329 4.470 0.001 0.000 0.229 199 S C 0.955 175.569 174.600 0.023 0.000 1.021 199 S CA 1.615 59.822 58.200 0.013 0.000 0.974 199 S CB -0.249 62.960 63.200 0.014 0.000 0.800 199 S HN 0.667 nan 8.310 nan 0.000 0.484 200 D N 0.131 120.549 120.400 0.030 0.000 2.324 200 D HA 0.056 4.697 4.640 0.001 0.000 0.235 200 D C 0.322 176.672 176.300 0.084 0.000 1.095 200 D CA -0.088 53.942 54.000 0.050 0.000 0.871 200 D CB -1.141 39.690 40.800 0.051 0.000 0.906 200 D HN 0.296 nan 8.370 nan 0.000 0.522 201 C N -0.580 118.750 119.300 0.050 0.000 4.456 201 C HA -0.143 4.318 4.460 0.001 0.000 0.288 201 C C 0.529 175.483 174.990 -0.060 0.000 1.374 201 C CA 0.401 59.438 59.018 0.032 0.000 1.956 201 C CB -3.228 24.603 27.740 0.151 0.000 1.255 201 C HN 0.448 nan 8.230 nan 0.000 0.788 202 T N 1.039 115.568 114.554 -0.041 0.000 2.832 202 T HA 0.468 4.818 4.350 0.001 0.000 0.296 202 T C -0.092 174.519 174.700 -0.149 0.000 0.968 202 T CA 0.182 62.220 62.100 -0.102 0.000 1.107 202 T CB 1.004 69.852 68.868 -0.034 0.000 0.916 202 T HN 0.476 nan 8.240 nan 0.000 0.517 203 L N 4.127 125.213 121.223 -0.228 0.000 2.317 203 L HA 0.649 4.989 4.340 0.001 0.000 0.281 203 L C -0.599 176.171 176.870 -0.167 0.000 1.024 203 L CA -0.581 54.136 54.840 -0.205 0.000 0.810 203 L CB 0.930 42.828 42.059 -0.270 0.000 1.240 203 L HN 0.520 nan 8.230 nan 0.000 0.427 204 K N 5.423 125.736 120.400 -0.145 0.000 2.468 204 K HA 0.496 4.817 4.320 0.001 0.000 0.252 204 K C -1.350 175.153 176.600 -0.163 0.000 0.932 204 K CA -0.570 55.636 56.287 -0.135 0.000 0.794 204 K CB 2.545 34.986 32.500 -0.097 0.000 1.241 204 K HN 0.489 nan 8.250 nan 0.000 0.428 205 I N 4.325 124.777 120.570 -0.197 0.000 2.395 205 I HA 0.047 4.217 4.170 0.001 0.000 0.289 205 I C 1.393 177.365 176.117 -0.241 0.000 1.023 205 I CA -0.206 60.952 61.300 -0.237 0.000 1.350 205 I CB 0.777 38.605 38.000 -0.288 0.000 1.409 205 I HN 0.545 nan 8.210 nan 0.000 0.507 206 L N 4.165 125.267 121.223 -0.202 0.000 2.044 206 L HA -0.045 4.295 4.340 0.001 0.000 0.205 206 L C 0.810 177.513 176.870 -0.279 0.000 1.075 206 L CA 1.073 55.800 54.840 -0.188 0.000 0.747 206 L CB -0.421 41.569 42.059 -0.114 0.000 0.903 206 L HN 0.719 nan 8.230 nan 0.000 0.435 207 D N -1.565 118.706 120.400 -0.216 0.000 2.374 207 D HA 0.134 4.775 4.640 0.001 0.000 0.239 207 D C -0.475 175.678 176.300 -0.245 0.000 0.991 207 D CA -0.635 53.213 54.000 -0.252 0.000 0.960 207 D CB 1.676 42.446 40.800 -0.050 0.000 1.284 207 D HN -0.059 nan 8.370 nan 0.000 0.512 208 F N 0.563 120.516 119.950 0.005 0.000 2.898 208 F HA 0.357 4.885 4.527 0.001 0.000 0.290 208 F C 1.868 177.402 175.800 -0.443 0.000 1.195 208 F CA 0.079 58.025 58.000 -0.090 0.000 1.387 208 F CB 0.088 39.059 39.000 -0.049 0.000 0.976 208 F HN 0.701 nan 8.300 nan 0.000 0.510 209 G N 0.782 109.025 108.800 -0.928 0.000 2.561 209 G HA2 -0.312 3.648 3.960 0.001 0.000 0.360 209 G HA3 -0.312 3.648 3.960 0.001 0.000 0.360 209 G C 0.254 174.965 174.900 -0.315 0.000 1.328 209 G CA -0.497 44.029 45.100 -0.956 0.000 0.918 209 G HN 0.302 nan 8.290 nan 0.000 0.542 210 L N 0.055 121.150 121.223 -0.214 0.000 2.479 210 L HA 0.459 4.800 4.340 0.001 0.000 0.270 210 L C 1.195 178.034 176.870 -0.052 0.000 1.236 210 L CA 0.069 54.853 54.840 -0.094 0.000 0.823 210 L CB -0.014 41.995 42.059 -0.082 0.000 1.098 210 L HN 0.999 nan 8.230 nan 0.000 0.500 211 A N 0.478 123.298 122.820 -0.001 0.000 2.337 211 A HA 0.692 5.012 4.320 0.001 0.000 0.331 211 A C 0.320 177.954 177.584 0.082 0.000 1.137 211 A CA -0.529 51.532 52.037 0.040 0.000 0.807 211 A CB 0.944 19.971 19.000 0.046 0.000 1.250 211 A HN 0.791 nan 8.150 nan 0.000 0.468 212 R N 0.135 120.710 120.500 0.125 0.000 3.924 212 R HA 0.368 4.709 4.340 0.001 0.000 0.279 212 R C 0.571 176.956 176.300 0.142 0.000 0.562 212 R CA 2.429 58.638 56.100 0.181 0.000 1.007 212 R CB -2.037 28.332 30.300 0.114 0.000 0.920 212 R HN 2.814 nan 8.270 nan 0.000 0.332 223 Y N 0.505 120.752 120.300 -0.089 0.000 2.336 223 Y HA 0.202 4.753 4.550 0.001 0.000 0.331 223 Y C 1.600 177.470 175.900 -0.050 0.000 1.211 223 Y CA -0.668 57.392 58.100 -0.066 0.000 1.346 223 Y CB 1.036 39.467 38.460 -0.049 0.000 1.271 223 Y HN 0.057 nan 8.280 nan 0.000 0.538 224 V N 2.543 122.558 119.914 0.168 0.000 5.359 224 V HA -0.245 3.876 4.120 0.001 0.000 0.278 224 V C -0.646 175.482 176.094 0.057 0.000 0.622 224 V CA 0.470 62.822 62.300 0.086 0.000 0.649 224 V CB -2.413 29.447 31.823 0.061 0.000 0.408 224 V HN 0.476 nan 8.190 nan 0.000 0.918 225 V N 0.644 120.571 119.914 0.022 0.000 2.327 225 V HA 0.246 4.366 4.120 0.001 0.000 0.272 225 V C 0.807 176.889 176.094 -0.021 0.000 1.019 225 V CA -0.107 62.200 62.300 0.012 0.000 0.814 225 V CB 1.544 33.362 31.823 -0.008 0.000 1.040 225 V HN 0.580 nan 8.190 nan 0.000 0.440 226 T N 5.701 120.279 114.554 0.040 0.000 2.761 226 T HA -0.007 4.344 4.350 0.001 0.000 0.262 226 T C 1.465 176.200 174.700 0.058 0.000 0.968 226 T CA 0.095 62.224 62.100 0.048 0.000 1.235 226 T CB -0.288 68.743 68.868 0.272 0.000 0.925 226 T HN 0.756 nan 8.240 nan 0.000 0.545 227 R N 1.934 122.346 120.500 -0.147 0.000 2.317 227 R HA 0.018 4.358 4.340 0.001 0.000 0.208 227 R C 0.584 176.931 176.300 0.079 0.000 0.914 227 R CA 0.266 56.413 56.100 0.079 0.000 1.060 227 R CB -0.394 30.090 30.300 0.305 0.000 1.015 227 R HN 0.505 nan 8.270 nan 0.000 0.498 228 Y N 0.768 121.114 120.300 0.077 0.000 2.446 228 Y HA -0.160 4.391 4.550 0.001 0.000 0.287 228 Y C 0.812 176.535 175.900 -0.296 0.000 1.159 228 Y CA 0.960 58.950 58.100 -0.183 0.000 1.297 228 Y CB -0.492 37.659 38.460 -0.515 0.000 0.974 228 Y HN 0.094 nan 8.280 nan 0.000 0.557 229 Y N -1.339 119.220 120.300 0.433 0.000 2.557 229 Y HA 0.298 4.848 4.550 0.001 0.000 0.247 229 Y C 0.510 176.683 175.900 0.455 0.000 1.164 229 Y CA -1.068 57.293 58.100 0.434 0.000 1.218 229 Y CB 0.124 38.751 38.460 0.278 0.000 1.210 229 Y HN -0.255 nan 8.280 nan 0.000 0.529 230 R N 1.562 122.312 120.500 0.417 0.000 2.389 230 R HA 0.506 4.846 4.340 0.001 0.000 0.295 230 R C 0.454 176.796 176.300 0.071 0.000 1.075 230 R CA -0.225 56.016 56.100 0.236 0.000 1.005 230 R CB 0.780 31.138 30.300 0.097 0.000 0.987 230 R HN 0.201 nan 8.270 nan 0.000 0.452 231 A N 5.349 128.150 122.820 -0.031 0.000 2.492 231 A HA 0.087 4.408 4.320 0.001 0.000 0.236 231 A C -1.451 175.783 177.584 -0.583 0.000 1.078 231 A CA -0.960 50.734 52.037 -0.571 0.000 0.773 231 A CB -0.021 18.906 19.000 -0.122 0.000 1.023 231 A HN 0.507 nan 8.150 nan 0.000 0.504 232 P HA -0.188 nan 4.420 nan 0.000 0.215 232 P C 1.399 178.617 177.300 -0.136 0.000 1.153 232 P CA 1.647 64.534 63.100 -0.354 0.000 0.853 232 P CB 0.049 31.569 31.700 -0.298 0.000 0.788 233 E N -0.311 119.867 120.200 -0.037 0.000 2.204 233 E HA -0.111 4.240 4.350 0.001 0.000 0.195 233 E C 1.727 178.291 176.600 -0.060 0.000 0.990 233 E CA 1.302 57.717 56.400 0.024 0.000 0.821 233 E CB -1.239 28.529 29.700 0.114 0.000 0.750 233 E HN 0.107 nan 8.360 nan 0.000 0.477 234 V N 2.018 121.862 119.914 -0.117 0.000 2.249 234 V HA -0.188 3.933 4.120 0.001 0.000 0.239 234 V C 2.683 178.647 176.094 -0.217 0.000 1.038 234 V CA 1.381 63.600 62.300 -0.136 0.000 1.005 234 V CB -0.540 31.196 31.823 -0.146 0.000 0.646 234 V HN 0.137 nan 8.190 nan 0.000 0.455 235 I N 0.333 120.692 120.570 -0.351 0.000 2.103 235 I HA -0.343 3.827 4.170 0.001 0.000 0.241 235 I C 1.959 177.807 176.117 -0.449 0.000 1.036 235 I CA 1.940 62.856 61.300 -0.640 0.000 1.300 235 I CB -0.468 37.121 38.000 -0.686 0.000 1.010 235 I HN 0.267 nan 8.210 nan 0.000 0.406 236 L N 1.145 122.155 121.223 -0.355 0.000 2.693 236 L HA 0.116 4.456 4.340 0.001 0.000 0.242 236 L C 1.363 178.102 176.870 -0.218 0.000 1.157 236 L CA 0.272 54.920 54.840 -0.319 0.000 0.929 236 L CB -1.115 40.703 42.059 -0.401 0.000 1.103 236 L HN 0.548 nan 8.230 nan 0.000 0.430 237 G N 0.777 109.479 108.800 -0.162 0.000 2.379 237 G HA2 -0.316 3.644 3.960 0.001 0.000 0.297 237 G HA3 -0.316 3.644 3.960 0.001 0.000 0.297 237 G C 0.264 175.118 174.900 -0.078 0.000 1.004 237 G CA 0.478 45.523 45.100 -0.091 0.000 0.921 237 G HN 0.398 nan 8.290 nan 0.000 0.511 238 M N -0.375 119.175 119.600 -0.083 0.000 2.363 238 M HA 0.602 5.082 4.480 0.001 0.000 0.280 238 M C 1.510 177.818 176.300 0.014 0.000 1.182 238 M CA -0.236 55.015 55.300 -0.081 0.000 0.974 238 M CB 0.445 32.957 32.600 -0.147 0.000 1.452 238 M HN 0.166 nan 8.290 nan 0.000 0.507 239 G N -0.351 108.441 108.800 -0.013 0.000 2.583 239 G HA2 0.406 4.366 3.960 0.001 0.000 0.275 239 G HA3 0.406 4.366 3.960 0.001 0.000 0.275 239 G C -1.228 173.730 174.900 0.096 0.000 1.342 239 G CA -0.179 44.908 45.100 -0.023 0.000 1.030 239 G HN 0.834 nan 8.290 nan 0.000 0.520 240 Y N -3.092 117.197 120.300 -0.017 0.000 2.677 240 Y HA 0.664 5.215 4.550 0.001 0.000 0.334 240 Y C -0.478 175.415 175.900 -0.012 0.000 1.196 240 Y CA -1.418 56.680 58.100 -0.004 0.000 1.059 240 Y CB 0.985 39.445 38.460 -0.000 0.000 1.315 240 Y HN 0.838 nan 8.280 nan 0.000 0.455 241 K N -0.540 119.975 120.400 0.191 0.000 2.213 241 K HA 0.600 4.920 4.320 0.001 0.000 0.254 241 K C -0.374 176.278 176.600 0.087 0.000 1.062 241 K CA -0.780 55.549 56.287 0.069 0.000 0.884 241 K CB 1.628 34.138 32.500 0.018 0.000 1.437 241 K HN 0.497 nan 8.250 nan 0.000 0.464 242 E N 1.085 121.235 120.200 -0.084 0.000 2.130 242 E HA -0.235 4.115 4.350 0.001 0.000 0.196 242 E C 1.403 177.983 176.600 -0.033 0.000 0.998 242 E CA 1.960 58.141 56.400 -0.365 0.000 0.806 242 E CB -0.362 29.108 29.700 -0.382 0.000 0.738 242 E HN 0.693 nan 8.360 nan 0.000 0.459 243 N N 0.923 119.680 118.700 0.096 0.000 2.609 243 N HA -0.104 4.637 4.740 0.001 0.000 0.190 243 N C 1.498 177.133 175.510 0.209 0.000 1.157 243 N CA 0.493 53.649 53.050 0.176 0.000 0.918 243 N CB -0.047 38.532 38.487 0.153 0.000 0.978 243 N HN 0.161 nan 8.380 nan 0.000 0.448 244 V N 0.720 120.748 119.914 0.190 0.000 2.626 244 V HA -0.140 3.980 4.120 0.001 0.000 0.252 244 V C 1.256 177.497 176.094 0.245 0.000 1.067 244 V CA 1.745 64.163 62.300 0.197 0.000 1.081 244 V CB -0.379 31.523 31.823 0.132 0.000 0.686 244 V HN 0.166 nan 8.190 nan 0.000 0.468 245 D N -0.169 120.391 120.400 0.266 0.000 2.277 245 D HA -0.016 4.625 4.640 0.001 0.000 0.208 245 D C 2.038 178.484 176.300 0.244 0.000 0.962 245 D CA 0.632 54.797 54.000 0.275 0.000 0.865 245 D CB 0.108 41.105 40.800 0.327 0.000 0.939 245 D HN 0.371 nan 8.370 nan 0.000 0.510 246 I N 0.677 121.397 120.570 0.250 0.000 2.361 246 I HA -0.213 3.958 4.170 0.001 0.000 0.251 246 I C 2.268 178.509 176.117 0.207 0.000 1.133 246 I CA 0.682 62.095 61.300 0.189 0.000 1.413 246 I CB -0.907 37.199 38.000 0.177 0.000 1.073 246 I HN 0.285 nan 8.210 nan 0.000 0.424 247 W N 2.002 123.377 121.300 0.125 0.000 2.354 247 W HA -0.230 4.431 4.660 0.001 0.000 0.315 247 W C 2.527 179.155 176.519 0.182 0.000 1.206 247 W CA 1.808 59.242 57.345 0.147 0.000 1.290 247 W CB -0.402 29.139 29.460 0.136 0.000 1.152 247 W HN 0.080 nan 8.180 nan 0.000 0.489 248 S N 1.014 116.960 115.700 0.410 0.000 2.365 248 S HA -0.232 4.239 4.470 0.001 0.000 0.225 248 S C 1.794 176.468 174.600 0.123 0.000 1.039 248 S CA 2.062 60.453 58.200 0.317 0.000 1.033 248 S CB -0.887 62.470 63.200 0.261 0.000 0.887 248 S HN 0.170 nan 8.310 nan 0.000 0.447 249 V N 1.571 121.521 119.914 0.060 0.000 2.515 249 V HA -0.108 4.013 4.120 0.001 0.000 0.250 249 V C 2.577 178.640 176.094 -0.052 0.000 1.058 249 V CA 1.725 64.019 62.300 -0.010 0.000 1.064 249 V CB -1.549 30.269 31.823 -0.008 0.000 0.675 249 V HN 0.583 nan 8.190 nan 0.000 0.461 250 G N -0.781 107.961 108.800 -0.097 0.000 2.433 250 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 250 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 250 G C 1.757 176.554 174.900 -0.171 0.000 1.186 250 G CA 1.311 46.304 45.100 -0.178 0.000 0.779 250 G HN 0.525 nan 8.290 nan 0.000 0.543 251 C N 0.475 119.672 119.300 -0.172 0.000 2.401 251 C HA -0.055 4.406 4.460 0.001 0.000 0.276 251 C C 2.865 177.903 174.990 0.080 0.000 1.233 251 C CA 0.714 59.723 59.018 -0.015 0.000 1.753 251 C CB -1.070 26.817 27.740 0.245 0.000 2.029 251 C HN 0.474 nan 8.230 nan 0.000 0.478 252 I N 0.195 120.815 120.570 0.083 0.000 2.202 252 I HA -0.257 3.913 4.170 0.001 0.000 0.242 252 I C 2.656 178.733 176.117 -0.066 0.000 1.091 252 I CA 1.703 63.007 61.300 0.007 0.000 1.368 252 I CB -0.518 37.428 38.000 -0.089 0.000 1.058 252 I HN 0.358 nan 8.210 nan 0.000 0.410 253 M N 0.959 120.499 119.600 -0.099 0.000 2.080 253 M HA -0.167 4.313 4.480 0.001 0.000 0.260 253 M C 2.240 178.398 176.300 -0.237 0.000 1.068 253 M CA 2.421 57.635 55.300 -0.143 0.000 1.109 253 M CB -0.562 31.945 32.600 -0.156 0.000 1.342 253 M HN 0.280 nan 8.290 nan 0.000 0.405 254 G N -0.278 108.354 108.800 -0.280 0.000 2.440 254 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 254 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 254 G C 1.321 176.167 174.900 -0.090 0.000 1.154 254 G CA 1.154 46.032 45.100 -0.370 0.000 0.767 254 G HN 0.680 nan 8.290 nan 0.000 0.552 255 E N -0.247 119.900 120.200 -0.089 0.000 2.110 255 E HA -0.082 4.269 4.350 0.001 0.000 0.193 255 E C 2.549 179.013 176.600 -0.226 0.000 0.988 255 E CA 0.644 56.985 56.400 -0.099 0.000 0.804 255 E CB -0.170 29.525 29.700 -0.008 0.000 0.745 255 E HN 0.462 nan 8.360 nan 0.000 0.458 256 M N -0.051 119.405 119.600 -0.239 0.000 2.213 256 M HA -0.158 4.323 4.480 0.001 0.000 0.263 256 M C 2.154 178.083 176.300 -0.618 0.000 1.062 256 M CA 0.991 56.085 55.300 -0.344 0.000 1.105 256 M CB 0.069 32.560 32.600 -0.181 0.000 1.385 256 M HN 0.091 nan 8.290 nan 0.000 0.417 257 V N -0.295 119.350 119.914 -0.448 0.000 2.300 257 V HA -0.162 3.958 4.120 0.001 0.000 0.241 257 V C 2.262 178.129 176.094 -0.378 0.000 1.034 257 V CA 1.657 63.675 62.300 -0.471 0.000 1.021 257 V CB -0.724 30.843 31.823 -0.428 0.000 0.662 257 V HN 0.441 nan 8.190 nan 0.000 0.458 258 R N -1.443 118.969 120.500 -0.147 0.000 2.189 258 R HA -0.149 4.191 4.340 0.001 0.000 0.218 258 R C 1.185 177.458 176.300 -0.045 0.000 1.074 258 R CA 1.002 57.072 56.100 -0.051 0.000 0.991 258 R CB -0.123 30.177 30.300 0.000 0.000 0.883 258 R HN 0.659 nan 8.270 nan 0.000 0.457 259 H N -1.407 117.627 119.070 -0.061 0.000 3.211 259 H HA -0.153 4.404 4.556 0.001 0.000 0.240 259 H C -0.867 174.421 175.328 -0.068 0.000 1.148 259 H CA 1.625 57.635 56.048 -0.063 0.000 1.160 259 H CB -1.128 28.593 29.762 -0.069 0.000 1.232 259 H HN 0.347 nan 8.280 nan 0.000 0.321 260 K N 0.362 120.743 120.400 -0.032 0.000 2.427 260 K HA 0.461 4.782 4.320 0.001 0.000 0.252 260 K C 0.320 176.835 176.600 -0.142 0.000 0.931 260 K CA -0.890 55.350 56.287 -0.078 0.000 0.793 260 K CB 2.408 34.851 32.500 -0.094 0.000 1.211 260 K HN -0.040 nan 8.250 nan 0.000 0.426 261 I N 4.445 124.907 120.570 -0.180 0.000 2.828 261 I HA -0.215 3.956 4.170 0.001 0.000 0.292 261 I C 1.581 177.479 176.117 -0.365 0.000 1.206 261 I CA 0.336 61.471 61.300 -0.275 0.000 1.420 261 I CB 0.168 37.908 38.000 -0.435 0.000 1.368 261 I HN 0.569 nan 8.210 nan 0.000 0.556 262 L N 6.747 127.661 121.223 -0.516 0.000 2.046 262 L HA -0.126 4.215 4.340 0.001 0.000 0.208 262 L C 0.581 176.883 176.870 -0.947 0.000 1.077 262 L CA 1.679 55.987 54.840 -0.886 0.000 0.747 262 L CB -0.382 40.822 42.059 -1.425 0.000 0.896 262 L HN 0.509 nan 8.230 nan 0.000 0.432 263 F N 0.269 120.185 119.950 -0.057 0.000 2.531 263 F HA 0.358 4.885 4.527 0.001 0.000 0.333 263 F C -2.266 173.586 175.800 0.086 0.000 1.292 263 F CA -2.266 55.748 58.000 0.023 0.000 1.184 263 F CB 0.212 39.291 39.000 0.133 0.000 1.426 263 F HN -0.160 nan 8.300 nan 0.000 0.559 264 P HA 0.420 nan 4.420 nan 0.000 0.278 264 P C -0.049 177.415 177.300 0.273 0.000 1.238 264 P CA 0.139 63.238 63.100 -0.003 0.000 0.794 264 P CB 2.187 33.775 31.700 -0.186 0.000 0.955 265 G N 1.770 110.868 108.800 0.496 0.000 2.703 265 G HA2 0.270 4.230 3.960 0.001 0.000 0.294 265 G HA3 0.270 4.230 3.960 0.001 0.000 0.294 265 G C 0.264 175.314 174.900 0.251 0.000 1.451 265 G CA -0.670 44.611 45.100 0.302 0.000 0.869 265 G HN 0.288 nan 8.290 nan 0.000 0.516 266 R N -0.440 120.144 120.500 0.140 0.000 2.276 266 R HA 0.161 4.501 4.340 0.001 0.000 0.203 266 R C 0.433 176.736 176.300 0.005 0.000 1.017 266 R CA 1.623 57.772 56.100 0.081 0.000 1.010 266 R CB 0.101 30.435 30.300 0.057 0.000 0.900 266 R HN 0.776 nan 8.270 nan 0.000 0.469 267 D N -3.640 116.766 120.400 0.010 0.000 3.557 267 D HA -0.027 4.613 4.640 0.001 0.000 0.331 267 D C 0.348 176.674 176.300 0.043 0.000 1.442 267 D CA -0.688 53.253 54.000 -0.099 0.000 0.971 267 D CB -0.306 40.425 40.800 -0.115 0.000 1.423 267 D HN -0.133 nan 8.370 nan 0.000 0.604 268 Y N -0.319 119.983 120.300 0.003 0.000 2.397 268 Y HA 0.049 4.599 4.550 0.001 0.000 0.292 268 Y C 2.043 178.020 175.900 0.128 0.000 1.115 268 Y CA -0.290 57.839 58.100 0.048 0.000 1.208 268 Y CB 0.116 38.574 38.460 -0.003 0.000 1.046 268 Y HN 0.143 nan 8.280 nan 0.000 0.552 269 I N 0.811 121.532 120.570 0.252 0.000 2.052 269 I HA -0.358 3.812 4.170 0.001 0.000 0.235 269 I C 1.744 178.042 176.117 0.302 0.000 1.046 269 I CA 1.683 63.141 61.300 0.262 0.000 1.308 269 I CB -1.408 36.683 38.000 0.150 0.000 1.031 269 I HN 0.232 nan 8.210 nan 0.000 0.395 270 D N 0.445 120.976 120.400 0.218 0.000 2.116 270 D HA -0.220 4.420 4.640 0.001 0.000 0.193 270 D C 2.227 178.654 176.300 0.212 0.000 0.998 270 D CA 1.121 55.234 54.000 0.189 0.000 0.836 270 D CB -0.361 40.531 40.800 0.155 0.000 0.951 270 D HN 0.413 nan 8.370 nan 0.000 0.449 271 Q N -0.689 119.272 119.800 0.269 0.000 2.029 271 Q HA -0.208 4.133 4.340 0.001 0.000 0.209 271 Q C 2.126 178.262 176.000 0.227 0.000 0.999 271 Q CA 1.461 57.441 55.803 0.294 0.000 0.857 271 Q CB -0.398 28.548 28.738 0.348 0.000 0.926 271 Q HN 0.528 nan 8.270 nan 0.000 0.415 272 W N 1.392 122.737 121.300 0.075 0.000 2.321 272 W HA -0.257 4.405 4.660 0.002 0.000 0.306 272 W C 1.422 177.943 176.519 0.002 0.000 1.217 272 W CA 1.564 58.917 57.345 0.013 0.000 1.257 272 W CB -0.217 29.292 29.460 0.081 0.000 1.145 272 W HN 0.305 nan 8.180 nan 0.000 0.509 273 N N 0.703 119.424 118.700 0.036 0.000 2.084 273 N HA -0.183 4.558 4.740 0.001 0.000 0.190 273 N C 1.611 176.961 175.510 -0.267 0.000 1.030 273 N CA 1.332 54.310 53.050 -0.121 0.000 0.849 273 N CB -0.972 37.545 38.487 0.049 0.000 1.012 273 N HN 0.089 nan 8.380 nan 0.000 0.423 274 K N 1.176 121.516 120.400 -0.100 0.000 2.113 274 K HA -0.055 4.266 4.320 0.001 0.000 0.208 274 K C 2.140 178.695 176.600 -0.075 0.000 1.047 274 K CA 0.479 56.739 56.287 -0.045 0.000 0.928 274 K CB -0.625 31.958 32.500 0.139 0.000 0.716 274 K HN 0.039 nan 8.250 nan 0.000 0.446 275 V N 2.684 122.446 119.914 -0.254 0.000 2.216 275 V HA -0.276 3.845 4.120 0.001 0.000 0.243 275 V C 2.443 178.215 176.094 -0.536 0.000 1.044 275 V CA 2.131 64.096 62.300 -0.559 0.000 0.995 275 V CB -0.664 30.639 31.823 -0.866 0.000 0.633 275 V HN 0.354 nan 8.190 nan 0.000 0.446 276 I N -0.777 119.314 120.570 -0.799 0.000 2.194 276 I HA -0.305 3.865 4.170 0.001 0.000 0.246 276 I C 2.296 178.108 176.117 -0.507 0.000 1.093 276 I CA 2.256 63.185 61.300 -0.619 0.000 1.355 276 I CB -0.926 36.732 38.000 -0.571 0.000 1.046 276 I HN 0.372 nan 8.210 nan 0.000 0.413 277 E N 1.097 120.843 120.200 -0.757 0.000 2.097 277 E HA -0.274 4.077 4.350 0.001 0.000 0.196 277 E C 2.317 178.670 176.600 -0.413 0.000 1.000 277 E CA 2.126 57.975 56.400 -0.919 0.000 0.804 277 E CB -0.189 29.044 29.700 -0.778 0.000 0.740 277 E HN 0.739 nan 8.360 nan 0.000 0.454 278 Q N -0.144 119.484 119.800 -0.286 0.000 2.165 278 Q HA 0.068 4.408 4.340 0.001 0.000 0.197 278 Q C 1.978 177.859 176.000 -0.198 0.000 0.952 278 Q CA 0.603 56.278 55.803 -0.214 0.000 0.848 278 Q CB 0.237 28.879 28.738 -0.160 0.000 0.931 278 Q HN 0.259 nan 8.270 nan 0.000 0.470 279 L N 0.461 121.588 121.223 -0.160 0.000 2.592 279 L HA 0.268 4.608 4.340 0.001 0.000 0.227 279 L C 0.616 177.449 176.870 -0.061 0.000 1.127 279 L CA 0.034 54.822 54.840 -0.087 0.000 0.884 279 L CB -0.255 41.808 42.059 0.006 0.000 1.065 279 L HN 0.290 nan 8.230 nan 0.000 0.457 280 G N 0.436 109.183 108.800 -0.088 0.000 2.787 280 G HA2 -0.224 3.737 3.960 0.001 0.000 0.685 280 G HA3 -0.224 3.737 3.960 0.001 0.000 0.685 280 G C -0.141 174.738 174.900 -0.034 0.000 1.437 280 G CA -0.650 44.445 45.100 -0.008 0.000 0.872 280 G HN 0.036 nan 8.290 nan 0.000 0.566 281 T N 3.421 117.999 114.554 0.040 0.000 2.940 281 T HA 0.448 4.799 4.350 0.001 0.000 0.309 281 T C -1.385 173.346 174.700 0.051 0.000 1.056 281 T CA 0.288 62.422 62.100 0.056 0.000 1.137 281 T CB 0.815 69.740 68.868 0.095 0.000 0.976 281 T HN 0.583 nan 8.240 nan 0.000 0.547 282 P HA 0.204 nan 4.420 nan 0.000 0.273 282 P C -0.098 177.283 177.300 0.135 0.000 1.250 282 P CA -0.721 62.415 63.100 0.059 0.000 0.793 282 P CB 0.257 32.004 31.700 0.077 0.000 1.011 283 C N -0.542 118.838 119.300 0.132 0.000 2.595 283 C HA 0.315 4.776 4.460 0.001 0.000 0.384 283 C C -1.256 173.838 174.990 0.174 0.000 1.289 283 C CA -1.480 57.618 59.018 0.133 0.000 2.372 283 C CB -0.131 27.674 27.740 0.108 0.000 2.593 283 C HN 0.439 nan 8.230 nan 0.000 0.639 284 P HA -0.128 nan 4.420 nan 0.000 0.216 284 P C 1.285 178.644 177.300 0.099 0.000 1.150 284 P CA 1.732 64.891 63.100 0.098 0.000 0.843 284 P CB 0.023 31.761 31.700 0.062 0.000 0.787 285 E N -1.565 118.700 120.200 0.109 0.000 2.130 285 E HA -0.203 4.147 4.350 0.001 0.000 0.196 285 E C 1.700 178.372 176.600 0.120 0.000 0.998 285 E CA 1.092 57.550 56.400 0.096 0.000 0.806 285 E CB -1.181 28.580 29.700 0.103 0.000 0.738 285 E HN 0.277 nan 8.360 nan 0.000 0.459 286 F N 0.589 120.557 119.950 0.030 0.000 2.060 286 F HA -0.184 4.344 4.527 0.001 0.000 0.295 286 F C 1.940 177.745 175.800 0.008 0.000 1.120 286 F CA 1.236 59.252 58.000 0.027 0.000 1.205 286 F CB -0.253 38.781 39.000 0.057 0.000 0.986 286 F HN -0.075 nan 8.300 nan 0.000 0.470 287 M N 0.543 120.185 119.600 0.070 0.000 2.226 287 M HA -0.306 4.175 4.480 0.001 0.000 0.257 287 M C 2.074 178.296 176.300 -0.131 0.000 1.070 287 M CA 1.894 57.169 55.300 -0.041 0.000 1.087 287 M CB -1.686 30.948 32.600 0.057 0.000 1.278 287 M HN 0.020 nan 8.290 nan 0.000 0.426 288 K N 0.498 120.859 120.400 -0.065 0.000 2.144 288 K HA -0.165 4.156 4.320 0.001 0.000 0.209 288 K C 1.889 178.416 176.600 -0.122 0.000 1.047 288 K CA 1.522 57.767 56.287 -0.071 0.000 0.927 288 K CB -0.399 32.082 32.500 -0.031 0.000 0.716 288 K HN 0.390 nan 8.250 nan 0.000 0.454 289 K N 0.041 120.329 120.400 -0.186 0.000 2.439 289 K HA 0.021 4.342 4.320 0.001 0.000 0.197 289 K C 0.062 176.500 176.600 -0.270 0.000 1.041 289 K CA 0.164 56.320 56.287 -0.217 0.000 0.970 289 K CB -0.047 32.305 32.500 -0.247 0.000 0.773 289 K HN 0.085 nan 8.250 nan 0.000 0.479 290 L N 1.821 122.857 121.223 -0.312 0.000 2.426 290 L HA 0.042 4.383 4.340 0.001 0.000 0.271 290 L C 0.521 177.286 176.870 -0.175 0.000 1.169 290 L CA -0.408 54.260 54.840 -0.286 0.000 0.836 290 L CB 0.481 42.367 42.059 -0.287 0.000 1.112 290 L HN 0.087 nan 8.230 nan 0.000 0.465 291 Q N 3.789 123.498 119.800 -0.152 0.000 2.369 291 Q HA -0.037 4.303 4.340 0.001 0.000 0.295 291 Q C -1.564 174.385 176.000 -0.084 0.000 1.075 291 Q CA -0.479 55.262 55.803 -0.103 0.000 0.941 291 Q CB 0.675 29.359 28.738 -0.090 0.000 1.260 291 Q HN 0.262 nan 8.270 nan 0.000 0.417 292 P HA -0.276 nan 4.420 nan 0.000 0.217 292 P C 0.665 177.944 177.300 -0.036 0.000 1.162 292 P CA 2.284 65.357 63.100 -0.045 0.000 0.901 292 P CB 0.044 31.723 31.700 -0.035 0.000 0.793 293 T N -1.340 113.193 114.554 -0.035 0.000 2.674 293 T HA -0.126 4.225 4.350 0.001 0.000 0.265 293 T C 1.836 176.529 174.700 -0.011 0.000 1.039 293 T CA 1.733 63.819 62.100 -0.022 0.000 1.150 293 T CB -1.468 67.381 68.868 -0.031 0.000 0.864 293 T HN -0.095 nan 8.240 nan 0.000 0.427 294 V N 1.760 121.649 119.914 -0.041 0.000 2.237 294 V HA -0.177 3.944 4.120 0.001 0.000 0.245 294 V C 2.720 178.799 176.094 -0.024 0.000 1.046 294 V CA 1.876 64.151 62.300 -0.041 0.000 1.007 294 V CB -0.823 30.928 31.823 -0.121 0.000 0.638 294 V HN 0.344 nan 8.190 nan 0.000 0.445 295 R N 0.381 120.837 120.500 -0.073 0.000 2.153 295 R HA -0.282 4.059 4.340 0.001 0.000 0.252 295 R C 2.378 178.665 176.300 -0.021 0.000 1.158 295 R CA 2.177 58.236 56.100 -0.068 0.000 0.975 295 R CB -0.506 29.750 30.300 -0.073 0.000 0.871 295 R HN 0.626 nan 8.270 nan 0.000 0.450 296 N N -0.147 118.555 118.700 0.003 0.000 2.043 296 N HA -0.243 4.498 4.740 0.001 0.000 0.193 296 N C 1.725 177.267 175.510 0.053 0.000 1.037 296 N CA 1.754 54.819 53.050 0.025 0.000 0.851 296 N CB -0.386 38.120 38.487 0.032 0.000 1.027 296 N HN 0.310 nan 8.380 nan 0.000 0.422 297 Y N 1.663 121.944 120.300 -0.031 0.000 2.145 297 Y HA -0.135 4.415 4.550 0.001 0.000 0.286 297 Y C 2.343 178.251 175.900 0.013 0.000 1.145 297 Y CA 1.367 59.459 58.100 -0.014 0.000 1.148 297 Y CB -0.572 37.865 38.460 -0.038 0.000 0.981 297 Y HN -0.136 nan 8.280 nan 0.000 0.507 298 V N 0.875 120.679 119.914 -0.183 0.000 2.244 298 V HA -0.287 3.834 4.120 0.001 0.000 0.244 298 V C 2.225 178.273 176.094 -0.075 0.000 1.042 298 V CA 2.330 64.506 62.300 -0.207 0.000 1.006 298 V CB -0.753 30.991 31.823 -0.132 0.000 0.641 298 V HN 0.389 nan 8.190 nan 0.000 0.446 299 E N 0.411 120.596 120.200 -0.025 0.000 2.171 299 E HA -0.218 4.133 4.350 0.001 0.000 0.197 299 E C 1.372 177.958 176.600 -0.024 0.000 0.997 299 E CA 1.169 57.572 56.400 0.006 0.000 0.810 299 E CB -0.234 29.470 29.700 0.007 0.000 0.738 299 E HN 0.543 nan 8.360 nan 0.000 0.467 300 N N 1.075 119.735 118.700 -0.066 0.000 2.362 300 N HA 0.025 4.766 4.740 0.001 0.000 0.204 300 N C 0.035 175.484 175.510 -0.102 0.000 1.166 300 N CA 0.152 53.164 53.050 -0.064 0.000 0.831 300 N CB 0.282 38.750 38.487 -0.033 0.000 1.008 300 N HN -0.038 nan 8.380 nan 0.000 0.472 301 R N 0.966 121.395 120.500 -0.119 0.000 2.528 301 R HA 0.369 4.710 4.340 0.001 0.000 0.271 301 R C -2.309 173.962 176.300 -0.049 0.000 1.056 301 R CA -1.682 54.362 56.100 -0.094 0.000 1.117 301 R CB 0.123 30.403 30.300 -0.033 0.000 1.085 301 R HN -0.092 nan 8.270 nan 0.000 0.530 302 P HA 0.017 nan 4.420 nan 0.000 0.264 302 P C -1.136 175.930 177.300 -0.390 0.000 1.193 302 P CA 0.111 63.067 63.100 -0.241 0.000 0.763 302 P CB 0.485 32.011 31.700 -0.289 0.000 0.810 303 K N 3.412 123.607 120.400 -0.342 0.000 2.378 303 K HA 0.184 4.504 4.320 0.001 0.000 0.288 303 K C -0.884 175.479 176.600 -0.395 0.000 1.057 303 K CA 0.441 56.580 56.287 -0.245 0.000 0.971 303 K CB -0.383 32.037 32.500 -0.134 0.000 0.975 303 K HN 0.322 nan 8.250 nan 0.000 0.475 304 Y N 1.293 121.570 120.300 -0.038 0.000 2.393 304 Y HA 0.369 4.919 4.550 0.000 0.000 0.341 304 Y C 0.954 176.828 175.900 -0.042 0.000 0.988 304 Y CA -0.742 57.328 58.100 -0.050 0.000 1.078 304 Y CB 2.106 40.517 38.460 -0.082 0.000 1.203 304 Y HN 0.665 nan 8.280 nan 0.000 0.453 305 A N 2.595 125.484 122.820 0.116 0.000 1.970 305 A HA 0.411 4.731 4.320 0.001 0.000 0.216 305 A C 1.202 178.820 177.584 0.058 0.000 1.170 305 A CA 0.922 52.998 52.037 0.064 0.000 0.645 305 A CB -0.902 18.124 19.000 0.042 0.000 0.816 305 A HN 1.426 nan 8.150 nan 0.000 0.447 306 G N -1.246 107.593 108.800 0.065 0.000 2.767 306 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 306 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 306 G C -0.423 174.454 174.900 -0.039 0.000 1.213 306 G CA -0.340 44.751 45.100 -0.014 0.000 0.803 306 G HN 0.694 nan 8.290 nan 0.000 0.603 307 L N 1.485 122.646 121.223 -0.103 0.000 2.439 307 L HA 0.462 4.803 4.340 0.001 0.000 0.269 307 L C 1.825 178.616 176.870 -0.131 0.000 1.179 307 L CA -0.092 54.677 54.840 -0.118 0.000 0.828 307 L CB 0.509 42.462 42.059 -0.177 0.000 1.106 307 L HN 0.972 nan 8.230 nan 0.000 0.467 308 T N -2.167 112.351 114.554 -0.060 0.000 2.813 308 T HA 0.151 4.501 4.350 0.001 0.000 0.297 308 T C 0.941 175.620 174.700 -0.035 0.000 1.036 308 T CA -0.266 61.849 62.100 0.024 0.000 1.044 308 T CB 0.533 69.447 68.868 0.075 0.000 0.993 308 T HN 0.320 nan 8.240 nan 0.000 0.535 309 F N 1.556 121.539 119.950 0.055 0.000 2.234 309 F HA 0.165 4.692 4.527 0.001 0.000 0.299 309 F C -0.631 175.256 175.800 0.146 0.000 1.087 309 F CA 0.351 58.429 58.000 0.130 0.000 1.340 309 F CB -1.635 37.467 39.000 0.170 0.000 1.031 309 F HN 0.495 nan 8.300 nan 0.000 0.500 310 P HA -0.179 nan 4.420 nan 0.000 0.218 310 P C 1.343 178.709 177.300 0.110 0.000 1.149 310 P CA 1.662 64.867 63.100 0.175 0.000 0.817 310 P CB 0.027 31.797 31.700 0.116 0.000 0.785 311 K N -0.808 119.609 120.400 0.028 0.000 2.211 311 K HA 0.095 4.415 4.320 0.001 0.000 0.201 311 K C 1.895 178.399 176.600 -0.160 0.000 1.052 311 K CA 0.389 56.649 56.287 -0.045 0.000 0.973 311 K CB -0.353 32.114 32.500 -0.056 0.000 0.766 311 K HN 0.014 nan 8.250 nan 0.000 0.466 312 L N -0.155 120.896 121.223 -0.287 0.000 2.093 312 L HA -0.032 4.309 4.340 0.001 0.000 0.208 312 L C 0.144 176.481 176.870 -0.888 0.000 1.085 312 L CA 0.884 55.321 54.840 -0.672 0.000 0.755 312 L CB 0.084 41.566 42.059 -0.962 0.000 0.904 312 L HN 0.088 nan 8.230 nan 0.000 0.435 313 F N -0.922 119.038 119.950 0.017 0.000 2.622 313 F HA 0.390 4.918 4.527 0.001 0.000 0.338 313 F C -2.205 173.736 175.800 0.236 0.000 1.334 313 F CA -2.612 55.453 58.000 0.109 0.000 1.179 313 F CB -0.048 39.097 39.000 0.242 0.000 1.471 313 F HN -0.235 nan 8.300 nan 0.000 0.576 314 P HA -0.091 nan 4.420 nan 0.000 0.272 314 P C 0.802 178.304 177.300 0.337 0.000 1.239 314 P CA 0.399 63.615 63.100 0.193 0.000 0.807 314 P CB 0.962 32.709 31.700 0.079 0.000 0.951 315 D N -0.568 119.990 120.400 0.264 0.000 2.317 315 D HA -0.083 4.557 4.640 0.001 0.000 0.211 315 D C 1.493 177.952 176.300 0.265 0.000 0.966 315 D CA 1.152 55.343 54.000 0.318 0.000 0.876 315 D CB -0.123 40.783 40.800 0.178 0.000 0.927 315 D HN 0.372 nan 8.370 nan 0.000 0.519 316 S N -0.040 115.751 115.700 0.152 0.000 2.555 316 S HA 0.005 4.475 4.470 0.001 0.000 0.230 316 S C 1.902 176.520 174.600 0.030 0.000 0.978 316 S CA 0.188 58.438 58.200 0.083 0.000 0.934 316 S CB -0.243 62.984 63.200 0.045 0.000 0.766 316 S HN 0.241 nan 8.310 nan 0.000 0.533 317 L N -0.696 120.507 121.223 -0.032 0.000 2.585 317 L HA 0.440 4.780 4.340 0.001 0.000 0.226 317 L C -0.309 176.280 176.870 -0.469 0.000 1.113 317 L CA -0.011 54.663 54.840 -0.277 0.000 0.876 317 L CB -0.089 41.701 42.059 -0.448 0.000 1.072 317 L HN 0.227 nan 8.230 nan 0.000 0.468 318 F N -0.668 119.331 119.950 0.082 0.000 2.598 318 F HA 0.533 5.060 4.527 0.000 0.000 0.327 318 F C -2.165 173.692 175.800 0.094 0.000 1.057 318 F CA -2.859 55.194 58.000 0.089 0.000 0.957 318 F CB 0.303 39.395 39.000 0.154 0.000 1.278 318 F HN -0.371 nan 8.300 nan 0.000 0.484 319 P HA 0.241 nan 4.420 nan 0.000 0.269 319 P C -0.539 176.896 177.300 0.225 0.000 1.209 319 P CA 0.263 63.499 63.100 0.228 0.000 0.776 319 P CB 1.029 32.880 31.700 0.251 0.000 0.876 320 A N 2.071 124.984 122.820 0.155 0.000 2.390 320 A HA 0.037 4.358 4.320 0.001 0.000 0.225 320 A C 1.340 178.983 177.584 0.099 0.000 1.232 320 A CA 0.041 52.153 52.037 0.125 0.000 0.964 320 A CB -0.308 18.754 19.000 0.103 0.000 1.064 320 A HN 0.576 nan 8.150 nan 0.000 0.525 321 D N 1.868 122.326 120.400 0.098 0.000 1.872 321 D HA -0.105 4.536 4.640 0.001 0.000 0.274 321 D C 1.282 177.631 176.300 0.082 0.000 1.117 321 D CA 1.190 55.237 54.000 0.079 0.000 0.998 321 D CB -1.459 39.385 40.800 0.073 0.000 1.521 321 D HN 0.393 nan 8.370 nan 0.000 0.549 322 S N -0.050 115.706 115.700 0.095 0.000 2.542 322 S HA -0.116 4.355 4.470 0.001 0.000 0.287 322 S C 0.909 175.567 174.600 0.097 0.000 1.315 322 S CA 0.062 58.322 58.200 0.100 0.000 1.037 322 S CB 0.371 63.651 63.200 0.133 0.000 0.822 322 S HN 0.390 nan 8.310 nan 0.000 0.513 323 E N 0.086 120.332 120.200 0.077 0.000 2.274 323 E HA -0.150 4.201 4.350 0.001 0.000 0.194 323 E C 1.836 178.459 176.600 0.038 0.000 0.996 323 E CA 0.866 57.292 56.400 0.043 0.000 0.840 323 E CB -0.247 29.470 29.700 0.028 0.000 0.772 323 E HN 0.832 nan 8.360 nan 0.000 0.491 324 H N 1.775 120.844 119.070 -0.001 0.000 2.321 324 H HA -0.071 4.485 4.556 0.001 0.000 0.300 324 H C 1.514 176.832 175.328 -0.016 0.000 1.087 324 H CA 1.427 57.465 56.048 -0.016 0.000 1.319 324 H CB 0.287 30.046 29.762 -0.005 0.000 1.379 324 H HN 0.074 nan 8.280 nan 0.000 0.501 325 N N 1.154 119.920 118.700 0.109 0.000 2.166 325 N HA -0.128 4.612 4.740 0.001 0.000 0.186 325 N C 2.061 177.564 175.510 -0.011 0.000 1.019 325 N CA 0.852 53.970 53.050 0.114 0.000 0.856 325 N CB -0.308 38.340 38.487 0.268 0.000 0.993 325 N HN 0.430 nan 8.380 nan 0.000 0.426 326 K N 0.605 120.997 120.400 -0.012 0.000 2.026 326 K HA -0.086 4.235 4.320 0.001 0.000 0.208 326 K C 1.974 178.502 176.600 -0.120 0.000 1.048 326 K CA 0.810 57.073 56.287 -0.039 0.000 0.929 326 K CB -0.200 32.293 32.500 -0.012 0.000 0.713 326 K HN 0.043 nan 8.250 nan 0.000 0.439 327 L N 1.256 122.386 121.223 -0.156 0.000 2.027 327 L HA -0.137 4.204 4.340 0.001 0.000 0.206 327 L C 1.817 178.534 176.870 -0.256 0.000 1.074 327 L CA 1.775 56.504 54.840 -0.185 0.000 0.745 327 L CB -0.305 41.643 42.059 -0.184 0.000 0.898 327 L HN 0.026 nan 8.230 nan 0.000 0.433 328 K N 0.176 120.332 120.400 -0.406 0.000 2.147 328 K HA -0.020 4.301 4.320 0.001 0.000 0.205 328 K C 2.117 178.427 176.600 -0.483 0.000 1.049 328 K CA 1.273 57.260 56.287 -0.501 0.000 0.936 328 K CB -0.688 31.199 32.500 -1.021 0.000 0.722 328 K HN 0.513 nan 8.250 nan 0.000 0.446 329 A N 1.254 123.809 122.820 -0.442 0.000 1.877 329 A HA -0.183 4.137 4.320 0.001 0.000 0.216 329 A C 2.415 179.620 177.584 -0.632 0.000 1.186 329 A CA 2.343 53.954 52.037 -0.710 0.000 0.620 329 A CB -0.738 17.991 19.000 -0.452 0.000 0.822 329 A HN 0.389 nan 8.150 nan 0.000 0.443 330 S N -0.342 115.153 115.700 -0.341 0.000 2.368 330 S HA -0.271 4.200 4.470 0.001 0.000 0.225 330 S C 2.090 176.579 174.600 -0.186 0.000 1.030 330 S CA 1.776 59.844 58.200 -0.219 0.000 0.999 330 S CB -0.538 62.583 63.200 -0.133 0.000 0.844 330 S HN 0.677 nan 8.310 nan 0.000 0.459 331 Q N 0.828 120.537 119.800 -0.151 0.000 2.084 331 Q HA 0.003 4.344 4.340 0.001 0.000 0.202 331 Q C 2.692 178.608 176.000 -0.140 0.000 0.978 331 Q CA 1.380 57.193 55.803 0.015 0.000 0.844 331 Q CB -0.574 28.255 28.738 0.152 0.000 0.898 331 Q HN 0.735 nan 8.270 nan 0.000 0.426 332 A N 1.834 124.367 122.820 -0.477 0.000 1.859 332 A HA -0.261 4.060 4.320 0.001 0.000 0.217 332 A C 2.100 179.410 177.584 -0.458 0.000 1.198 332 A CA 1.728 53.298 52.037 -0.779 0.000 0.629 332 A CB -0.611 17.974 19.000 -0.692 0.000 0.830 332 A HN 0.222 nan 8.150 nan 0.000 0.446 333 R N -0.832 119.460 120.500 -0.347 0.000 2.083 333 R HA -0.191 4.149 4.340 0.001 0.000 0.237 333 R C 2.100 178.286 176.300 -0.192 0.000 1.137 333 R CA 1.748 57.772 56.100 -0.127 0.000 0.951 333 R CB -0.575 29.729 30.300 0.006 0.000 0.851 333 R HN 0.749 nan 8.270 nan 0.000 0.434 334 D N 0.418 120.713 120.400 -0.175 0.000 2.103 334 D HA -0.218 4.423 4.640 0.001 0.000 0.190 334 D C 1.810 177.920 176.300 -0.316 0.000 0.997 334 D CA 1.278 55.185 54.000 -0.155 0.000 0.833 334 D CB -0.078 40.750 40.800 0.048 0.000 0.961 334 D HN 0.009 nan 8.370 nan 0.000 0.447 335 L N 0.501 121.423 121.223 -0.502 0.000 1.971 335 L HA -0.165 4.176 4.340 0.001 0.000 0.215 335 L C 2.312 178.913 176.870 -0.449 0.000 1.072 335 L CA 1.683 56.087 54.840 -0.727 0.000 0.758 335 L CB -1.126 40.465 42.059 -0.780 0.000 0.889 335 L HN 0.321 nan 8.230 nan 0.000 0.433 336 L N -0.463 120.518 121.223 -0.402 0.000 1.997 336 L HA -0.346 3.994 4.340 0.001 0.000 0.216 336 L C 2.766 179.375 176.870 -0.435 0.000 1.074 336 L CA 2.120 56.776 54.840 -0.305 0.000 0.763 336 L CB -0.804 41.088 42.059 -0.279 0.000 0.890 336 L HN 0.646 nan 8.230 nan 0.000 0.434 337 S N -0.597 114.550 115.700 -0.922 0.000 2.400 337 S HA -0.256 4.215 4.470 0.001 0.000 0.232 337 S C 1.887 176.062 174.600 -0.708 0.000 1.025 337 S CA 1.501 58.664 58.200 -1.728 0.000 0.993 337 S CB -0.271 62.146 63.200 -1.304 0.000 0.808 337 S HN 0.316 nan 8.310 nan 0.000 0.478 338 K N 0.241 120.399 120.400 -0.403 0.000 2.365 338 K HA 0.328 4.649 4.320 0.001 0.000 0.197 338 K C 2.028 178.569 176.600 -0.098 0.000 1.042 338 K CA 0.858 57.031 56.287 -0.190 0.000 0.987 338 K CB -0.107 32.311 32.500 -0.137 0.000 0.779 338 K HN 0.482 nan 8.250 nan 0.000 0.484 339 M N -0.504 119.019 119.600 -0.127 0.000 2.557 339 M HA 0.111 4.592 4.480 0.001 0.000 0.262 339 M C 0.328 176.613 176.300 -0.025 0.000 1.168 339 M CA 0.506 55.779 55.300 -0.045 0.000 1.194 339 M CB 0.245 32.793 32.600 -0.087 0.000 1.311 339 M HN -0.088 nan 8.290 nan 0.000 0.489 340 L N 2.557 123.739 121.223 -0.068 0.000 2.376 340 L HA 0.125 4.466 4.340 0.001 0.000 0.250 340 L C -0.919 176.099 176.870 0.247 0.000 1.335 340 L CA -0.351 54.425 54.840 -0.106 0.000 1.214 340 L CB -0.704 41.486 42.059 0.217 0.000 1.395 340 L HN 0.002 nan 8.230 nan 0.000 0.424 341 V N 2.462 122.592 119.914 0.361 0.000 2.409 341 V HA 0.203 4.323 4.120 0.001 0.000 0.290 341 V C 1.196 177.559 176.094 0.449 0.000 1.017 341 V CA -0.498 62.017 62.300 0.358 0.000 0.841 341 V CB 1.903 33.838 31.823 0.188 0.000 1.003 341 V HN 0.456 nan 8.190 nan 0.000 0.426 342 I N 1.491 122.220 120.570 0.265 0.000 2.053 342 I HA -0.165 4.005 4.170 0.001 0.000 0.236 342 I C 1.338 177.245 176.117 -0.350 0.000 1.038 342 I CA 1.522 62.700 61.300 -0.202 0.000 1.304 342 I CB -0.049 37.698 38.000 -0.422 0.000 1.023 342 I HN 0.674 nan 8.210 nan 0.000 0.395 343 D N 2.445 122.626 120.400 -0.365 0.000 2.402 343 D HA -0.025 4.616 4.640 0.001 0.000 0.268 343 D C -1.381 174.956 176.300 0.062 0.000 1.294 343 D CA -1.712 52.187 54.000 -0.168 0.000 0.945 343 D CB 0.812 41.604 40.800 -0.012 0.000 1.112 343 D HN 0.133 nan 8.370 nan 0.000 0.517 344 P HA -0.172 nan 4.420 nan 0.000 0.221 344 P C 0.972 178.354 177.300 0.138 0.000 1.145 344 P CA 0.802 63.997 63.100 0.158 0.000 0.795 344 P CB 0.179 31.985 31.700 0.176 0.000 0.775 345 A N 0.428 123.333 122.820 0.141 0.000 2.070 345 A HA -0.118 4.202 4.320 0.001 0.000 0.220 345 A C 2.041 179.681 177.584 0.093 0.000 1.159 345 A CA 1.312 53.416 52.037 0.110 0.000 0.656 345 A CB -0.749 18.319 19.000 0.113 0.000 0.800 345 A HN 0.215 nan 8.150 nan 0.000 0.453 346 K N -1.204 119.253 120.400 0.094 0.000 2.374 346 K HA 0.147 4.468 4.320 0.001 0.000 0.202 346 K C 0.569 177.218 176.600 0.081 0.000 1.040 346 K CA -0.309 56.024 56.287 0.077 0.000 1.085 346 K CB 0.582 33.123 32.500 0.068 0.000 0.873 346 K HN 0.298 nan 8.250 nan 0.000 0.539 347 R N 1.891 122.454 120.500 0.105 0.000 2.410 347 R HA 0.264 4.604 4.340 0.001 0.000 0.288 347 R C -0.117 176.244 176.300 0.101 0.000 1.051 347 R CA -0.309 55.863 56.100 0.120 0.000 1.021 347 R CB 0.691 31.099 30.300 0.181 0.000 1.032 347 R HN 0.070 nan 8.270 nan 0.000 0.481 348 I N 2.538 123.156 120.570 0.080 0.000 2.892 348 I HA -0.058 4.112 4.170 0.001 0.000 0.287 348 I C 0.318 176.495 176.117 0.101 0.000 1.205 348 I CA 0.458 61.803 61.300 0.074 0.000 1.409 348 I CB 0.873 38.900 38.000 0.045 0.000 1.367 348 I HN 0.820 nan 8.210 nan 0.000 0.597 349 S N 4.802 120.564 115.700 0.105 0.000 2.707 349 S HA 0.270 4.741 4.470 0.001 0.000 0.276 349 S C 0.906 175.587 174.600 0.135 0.000 1.179 349 S CA -0.801 57.474 58.200 0.125 0.000 0.992 349 S CB 1.658 64.927 63.200 0.116 0.000 1.030 349 S HN 0.510 nan 8.310 nan 0.000 0.554 350 V N 1.216 121.225 119.914 0.159 0.000 2.261 350 V HA -0.149 3.971 4.120 0.001 0.000 0.246 350 V C 2.185 178.371 176.094 0.153 0.000 1.047 350 V CA 2.341 64.730 62.300 0.147 0.000 1.015 350 V CB -1.149 30.765 31.823 0.152 0.000 0.642 350 V HN 0.847 nan 8.190 nan 0.000 0.446 351 D N 0.094 120.589 120.400 0.159 0.000 2.104 351 D HA -0.169 4.472 4.640 0.001 0.000 0.194 351 D C 1.914 178.313 176.300 0.165 0.000 0.994 351 D CA 1.567 55.673 54.000 0.177 0.000 0.830 351 D CB -0.452 40.441 40.800 0.154 0.000 0.959 351 D HN 0.421 nan 8.370 nan 0.000 0.452 352 D N -0.027 120.453 120.400 0.133 0.000 2.117 352 D HA -0.079 4.562 4.640 0.001 0.000 0.197 352 D C 1.975 178.371 176.300 0.160 0.000 0.987 352 D CA 1.485 55.558 54.000 0.122 0.000 0.829 352 D CB -0.338 40.523 40.800 0.101 0.000 0.961 352 D HN 0.167 nan 8.370 nan 0.000 0.460 353 A N 0.233 123.147 122.820 0.155 0.000 1.902 353 A HA -0.125 4.196 4.320 0.001 0.000 0.217 353 A C 2.260 179.989 177.584 0.242 0.000 1.181 353 A CA 0.935 53.071 52.037 0.164 0.000 0.623 353 A CB -0.798 18.271 19.000 0.114 0.000 0.818 353 A HN 0.234 nan 8.150 nan 0.000 0.443 354 L N -0.777 120.598 121.223 0.252 0.000 2.131 354 L HA -0.164 4.177 4.340 0.001 0.000 0.210 354 L C 2.195 179.287 176.870 0.369 0.000 1.092 354 L CA 0.917 55.976 54.840 0.364 0.000 0.759 354 L CB -0.234 42.061 42.059 0.393 0.000 0.903 354 L HN 0.393 nan 8.230 nan 0.000 0.435 355 Q N -1.384 118.548 119.800 0.220 0.000 2.403 355 Q HA 0.012 4.352 4.340 0.001 0.000 0.203 355 Q C 0.108 176.157 176.000 0.082 0.000 0.932 355 Q CA 0.157 55.999 55.803 0.067 0.000 0.945 355 Q CB -0.288 28.439 28.738 -0.018 0.000 1.045 355 Q HN 0.475 nan 8.270 nan 0.000 0.511 356 H N 1.172 120.296 119.070 0.091 0.000 2.732 356 H HA 0.037 4.594 4.556 0.001 0.000 0.351 356 H C -1.540 173.837 175.328 0.081 0.000 1.090 356 H CA -1.182 54.912 56.048 0.076 0.000 1.431 356 H CB 1.225 31.047 29.762 0.099 0.000 1.447 356 H HN -0.171 nan 8.280 nan 0.000 0.582 357 P HA -0.252 nan 4.420 nan 0.000 0.216 357 P C 0.864 178.178 177.300 0.023 0.000 1.154 357 P CA 1.484 64.442 63.100 -0.238 0.000 0.865 357 P CB -0.112 31.378 31.700 -0.350 0.000 0.789 358 Y N 0.012 120.431 120.300 0.199 0.000 2.181 358 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 358 Y C 1.994 178.049 175.900 0.258 0.000 1.146 358 Y CA 1.487 59.733 58.100 0.243 0.000 1.164 358 Y CB -0.492 38.150 38.460 0.303 0.000 0.982 358 Y HN -0.151 nan 8.280 nan 0.000 0.515 359 I N -0.503 120.282 120.570 0.360 0.000 3.035 359 I HA -0.176 3.995 4.170 0.001 0.000 0.271 359 I C 2.142 178.433 176.117 0.290 0.000 1.190 359 I CA 0.575 62.103 61.300 0.380 0.000 1.472 359 I CB -1.558 36.718 38.000 0.459 0.000 1.116 359 I HN 0.302 nan 8.210 nan 0.000 0.443 360 N N 2.412 121.216 118.700 0.174 0.000 2.106 360 N HA -0.237 4.503 4.740 0.001 0.000 0.200 360 N C 2.094 177.589 175.510 -0.026 0.000 1.014 360 N CA 2.868 55.959 53.050 0.069 0.000 0.891 360 N CB -0.183 38.283 38.487 -0.036 0.000 1.069 360 N HN 0.344 nan 8.380 nan 0.000 0.490 361 V N -2.181 117.607 119.914 -0.210 0.000 2.511 361 V HA -0.205 3.915 4.120 0.001 0.000 0.257 361 V C 1.655 177.397 176.094 -0.588 0.000 1.088 361 V CA 2.018 64.040 62.300 -0.464 0.000 1.098 361 V CB -1.279 30.100 31.823 -0.739 0.000 0.674 361 V HN 0.404 nan 8.190 nan 0.000 0.470 362 W N -1.979 119.171 121.300 -0.250 0.000 3.114 362 W HA 0.388 5.048 4.660 0.000 0.000 0.279 362 W C 1.067 177.196 176.519 -0.650 0.000 1.277 362 W CA -0.726 56.297 57.345 -0.536 0.000 1.630 362 W CB -0.317 28.627 29.460 -0.860 0.000 1.087 362 W HN 0.204 nan 8.180 nan 0.000 0.637 363 Y N 3.575 123.744 120.300 -0.217 0.000 2.916 363 Y HA -0.095 4.456 4.550 0.001 0.000 0.344 363 Y C -0.063 175.886 175.900 0.083 0.000 1.282 363 Y CA 0.594 58.737 58.100 0.072 0.000 1.604 363 Y CB 0.086 38.619 38.460 0.122 0.000 1.207 363 Y HN -0.160 nan 8.280 nan 0.000 0.561 364 D N 8.396 128.704 120.400 -0.154 0.000 2.542 364 D HA 0.316 4.956 4.640 0.001 0.000 0.252 364 D C -2.249 173.913 176.300 -0.230 0.000 1.222 364 D CA -2.415 51.555 54.000 -0.050 0.000 0.895 364 D CB 2.001 42.837 40.800 0.060 0.000 1.207 364 D HN 0.206 nan 8.370 nan 0.000 0.558 365 P HA -0.230 nan 4.420 nan 0.000 0.216 365 P C 1.204 178.491 177.300 -0.022 0.000 1.167 365 P CA 2.349 65.441 63.100 -0.013 0.000 0.914 365 P CB 0.158 31.954 31.700 0.160 0.000 0.793 366 A N -0.328 122.497 122.820 0.009 0.000 1.903 366 A HA -0.325 3.995 4.320 0.001 0.000 0.219 366 A C 2.177 179.753 177.584 -0.013 0.000 1.191 366 A CA 2.350 54.392 52.037 0.009 0.000 0.638 366 A CB -1.441 17.566 19.000 0.012 0.000 0.823 366 A HN 0.250 nan 8.150 nan 0.000 0.451 367 E N -0.677 119.505 120.200 -0.031 0.000 2.028 367 E HA -0.105 4.245 4.350 0.001 0.000 0.191 367 E C 2.067 178.645 176.600 -0.036 0.000 0.988 367 E CA 1.352 57.718 56.400 -0.057 0.000 0.799 367 E CB -0.290 29.411 29.700 0.000 0.000 0.755 367 E HN 0.443 nan 8.360 nan 0.000 0.447 368 V N 1.462 121.331 119.914 -0.074 0.000 2.358 368 V HA -0.209 3.912 4.120 0.001 0.000 0.246 368 V C 1.507 177.627 176.094 0.044 0.000 1.047 368 V CA 1.710 63.975 62.300 -0.058 0.000 1.035 368 V CB -0.416 31.261 31.823 -0.243 0.000 0.658 368 V HN 0.208 nan 8.190 nan 0.000 0.452 369 E N 0.467 120.693 120.200 0.043 0.000 2.368 369 E HA 0.351 4.701 4.350 0.001 0.000 0.188 369 E C 0.672 177.327 176.600 0.091 0.000 1.061 369 E CA 0.003 56.453 56.400 0.083 0.000 0.933 369 E CB 0.161 29.913 29.700 0.087 0.000 1.091 369 E HN 0.591 nan 8.360 nan 0.000 0.458 370 A N 2.706 125.594 122.820 0.113 0.000 2.488 370 A HA 0.192 4.513 4.320 0.001 0.000 0.249 370 A C -2.200 175.506 177.584 0.203 0.000 1.083 370 A CA -1.129 50.995 52.037 0.146 0.000 0.768 370 A CB -0.120 18.964 19.000 0.140 0.000 1.017 370 A HN -0.041 nan 8.150 nan 0.000 0.496 371 P HA 0.188 nan 4.420 nan 0.000 0.265 371 P C -2.307 175.036 177.300 0.072 0.000 1.193 371 P CA -0.455 62.705 63.100 0.099 0.000 0.765 371 P CB -0.138 31.610 31.700 0.080 0.000 0.823 372 P HA 0.015 nan 4.420 nan 0.000 0.269 372 P C -2.283 174.934 177.300 -0.139 0.000 1.205 372 P CA -0.487 62.470 63.100 -0.238 0.000 0.780 372 P CB -0.904 30.723 31.700 -0.121 0.000 0.858 373 P HA 0.092 nan 4.420 nan 0.000 0.266 373 P C 0.278 177.574 177.300 -0.006 0.000 1.195 373 P CA 0.490 63.596 63.100 0.009 0.000 0.768 373 P CB -0.020 31.674 31.700 -0.009 0.000 0.838 382 E N -1.762 118.523 120.200 0.142 0.000 2.862 382 E HA 0.593 4.944 4.350 0.001 0.000 0.204 382 E C 0.709 177.394 176.600 0.142 0.000 0.966 382 E CA 1.112 57.599 56.400 0.146 0.000 1.257 382 E CB 0.118 29.876 29.700 0.096 0.000 1.053 382 E HN 1.296 nan 8.360 nan 0.000 0.487 383 R N 0.501 121.083 120.500 0.138 0.000 2.357 383 R HA 0.762 5.102 4.340 0.001 0.000 0.296 383 R C 0.501 176.873 176.300 0.121 0.000 1.052 383 R CA 0.332 56.475 56.100 0.073 0.000 0.988 383 R CB -0.599 29.702 30.300 0.002 0.000 1.025 383 R HN 0.877 nan 8.270 nan 0.000 0.469 384 E N 0.571 120.808 120.200 0.062 0.000 2.392 384 E HA 0.539 4.889 4.350 0.001 0.000 0.256 384 E C -0.562 175.966 176.600 -0.120 0.000 1.145 384 E CA 0.406 56.886 56.400 0.134 0.000 0.929 384 E CB 0.324 30.089 29.700 0.107 0.000 0.998 384 E HN 0.915 nan 8.360 nan 0.000 0.442 385 H N -2.066 116.953 119.070 -0.085 0.000 3.161 385 H HA 0.675 5.231 4.556 0.001 0.000 0.285 385 H C -0.424 174.851 175.328 -0.087 0.000 1.588 385 H CA 0.366 56.190 56.048 -0.373 0.000 1.218 385 H CB 2.069 31.083 29.762 -1.246 0.000 1.841 385 H HN 0.773 nan 8.280 nan 0.000 0.623 386 T N -1.070 113.512 114.554 0.047 0.000 2.908 386 T HA 0.385 4.736 4.350 0.001 0.000 0.290 386 T C 1.285 176.135 174.700 0.250 0.000 1.034 386 T CA -0.765 61.427 62.100 0.152 0.000 1.010 386 T CB 0.974 69.879 68.868 0.062 0.000 1.068 386 T HN 0.487 nan 8.240 nan 0.000 0.481 387 I N 1.517 122.264 120.570 0.294 0.000 2.094 387 I HA -0.331 3.840 4.170 0.001 0.000 0.236 387 I C 3.026 179.254 176.117 0.185 0.000 1.016 387 I CA 2.260 63.746 61.300 0.311 0.000 1.294 387 I CB -0.503 37.627 38.000 0.217 0.000 1.006 387 I HN 0.885 nan 8.210 nan 0.000 0.397 388 E N 1.587 121.822 120.200 0.058 0.000 2.187 388 E HA -0.298 4.053 4.350 0.001 0.000 0.199 388 E C 1.668 178.249 176.600 -0.033 0.000 1.004 388 E CA 1.930 58.308 56.400 -0.037 0.000 0.813 388 E CB -0.721 28.955 29.700 -0.039 0.000 0.736 388 E HN 0.672 nan 8.360 nan 0.000 0.468 389 E N -0.174 120.022 120.200 -0.007 0.000 2.112 389 E HA -0.080 4.271 4.350 0.001 0.000 0.190 389 E C 1.885 178.379 176.600 -0.176 0.000 0.979 389 E CA 0.826 57.171 56.400 -0.093 0.000 0.814 389 E CB -0.268 29.407 29.700 -0.042 0.000 0.762 389 E HN 0.387 nan 8.360 nan 0.000 0.460 390 W N 1.742 123.003 121.300 -0.064 0.000 2.402 390 W HA -0.089 4.571 4.660 0.001 0.000 0.286 390 W C 2.431 178.979 176.519 0.047 0.000 1.221 390 W CA 0.572 57.872 57.345 -0.076 0.000 1.257 390 W CB 0.124 29.621 29.460 0.062 0.000 1.120 390 W HN -0.011 nan 8.180 nan 0.000 0.551 391 K N 1.023 121.589 120.400 0.276 0.000 2.032 391 K HA -0.243 4.077 4.320 0.001 0.000 0.209 391 K C 1.655 178.347 176.600 0.153 0.000 1.048 391 K CA 1.962 58.355 56.287 0.177 0.000 0.927 391 K CB -0.189 32.034 32.500 -0.462 0.000 0.712 391 K HN 0.164 nan 8.250 nan 0.000 0.441 392 E N 0.631 120.841 120.200 0.017 0.000 2.017 392 E HA -0.199 4.152 4.350 0.001 0.000 0.193 392 E C 2.190 178.793 176.600 0.005 0.000 0.997 392 E CA 1.362 57.764 56.400 0.003 0.000 0.804 392 E CB -0.169 29.502 29.700 -0.047 0.000 0.757 392 E HN 0.243 nan 8.360 nan 0.000 0.448 393 L N 0.894 122.062 121.223 -0.091 0.000 2.010 393 L HA -0.289 4.052 4.340 0.001 0.000 0.219 393 L C 2.511 179.395 176.870 0.023 0.000 1.077 393 L CA 1.346 56.080 54.840 -0.176 0.000 0.773 393 L CB -0.435 41.288 42.059 -0.560 0.000 0.892 393 L HN 0.227 nan 8.230 nan 0.000 0.436 394 I N -2.124 118.539 120.570 0.154 0.000 2.202 394 I HA -0.331 3.840 4.170 0.001 0.000 0.242 394 I C 2.507 178.688 176.117 0.107 0.000 1.091 394 I CA 1.226 62.706 61.300 0.299 0.000 1.368 394 I CB -0.480 37.803 38.000 0.472 0.000 1.058 394 I HN 0.210 nan 8.210 nan 0.000 0.410 395 Y N 2.351 122.489 120.300 -0.270 0.000 2.097 395 Y HA -0.316 4.234 4.550 0.001 0.000 0.282 395 Y C 2.477 178.207 175.900 -0.283 0.000 1.152 395 Y CA 1.731 59.408 58.100 -0.705 0.000 1.136 395 Y CB -0.369 37.594 38.460 -0.828 0.000 0.975 395 Y HN -0.013 nan 8.280 nan 0.000 0.498 396 K N -0.219 120.058 120.400 -0.205 0.000 2.009 396 K HA -0.263 4.058 4.320 0.001 0.000 0.210 396 K C 2.080 178.598 176.600 -0.136 0.000 1.049 396 K CA 1.824 57.996 56.287 -0.190 0.000 0.929 396 K CB -0.369 32.102 32.500 -0.048 0.000 0.714 396 K HN 0.181 nan 8.250 nan 0.000 0.440 397 E N 0.902 121.104 120.200 0.003 0.000 2.097 397 E HA -0.181 4.169 4.350 0.001 0.000 0.196 397 E C 1.751 178.347 176.600 -0.005 0.000 1.000 397 E CA 1.325 57.759 56.400 0.057 0.000 0.804 397 E CB -0.174 29.648 29.700 0.203 0.000 0.740 397 E HN 0.086 nan 8.360 nan 0.000 0.454 398 V N 0.250 120.134 119.914 -0.050 0.000 2.427 398 V HA -0.189 3.932 4.120 0.001 0.000 0.248 398 V C 2.035 178.076 176.094 -0.088 0.000 1.051 398 V CA 1.616 63.897 62.300 -0.032 0.000 1.048 398 V CB -0.400 31.422 31.823 -0.001 0.000 0.666 398 V HN 0.358 nan 8.190 nan 0.000 0.456 399 M N -0.041 119.401 119.600 -0.263 0.000 2.618 399 M HA 0.146 4.626 4.480 0.001 0.000 0.240 399 M C 0.511 176.742 176.300 -0.115 0.000 1.123 399 M CA 0.087 55.239 55.300 -0.247 0.000 1.060 399 M CB -1.654 30.656 32.600 -0.484 0.000 1.535 399 M HN 0.509 nan 8.290 nan 0.000 0.507 400 N N 0.000 118.657 118.700 -0.071 0.000 1.763 400 N HA 0.000 4.741 4.740 0.001 0.000 0.220 400 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 400 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667