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 2hqk_1_A DATA FIRST_RESID 6 DATA SEQUENCE GVIKPDMKIK LKMEGNVNGH AFVIEGEGEG KPYDGTNTIN LEVKEGAPLP DATA SEQUENCE FSYDILTTAF XXXNRAFTKY PDDIPNYFKQ SFPEGYSWER TMTFEDKGIV DATA SEQUENCE KVKSDISMEE DSFIYEIHLK GENFPPNGPV MQKKTTGWDA STERMYVRDG DATA SEQUENCE VLKGDVKHKL LLEGGGHHRV DFKTIYRAKK AVKLPDYHFV DHRIEILNHD DATA SEQUENCE KDYNKVTVYE SAVARN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 174.931 174.900 0.051 0.000 0.946 6 G CA 0.000 45.131 45.100 0.052 0.000 0.502 7 V N -1.278 118.668 119.914 0.055 0.000 2.667 7 V HA 0.239 4.359 4.120 0.001 0.000 0.252 7 V C 0.931 177.020 176.094 -0.009 0.000 1.065 7 V CA 0.725 63.041 62.300 0.027 0.000 1.083 7 V CB -0.530 31.323 31.823 0.052 0.000 0.692 7 V HN 0.463 nan 8.190 nan 0.000 0.468 8 I N 2.684 123.277 120.570 0.038 0.000 2.322 8 I HA 0.344 4.514 4.170 0.001 0.000 0.292 8 I C 0.563 176.754 176.117 0.124 0.000 1.060 8 I CA -0.122 61.170 61.300 -0.013 0.000 1.309 8 I CB 0.213 38.201 38.000 -0.021 0.000 1.415 8 I HN 0.399 nan 8.210 nan 0.000 0.492 9 K N 7.956 128.379 120.400 0.038 0.000 2.126 9 K HA 0.277 4.597 4.320 0.001 0.000 0.257 9 K C -1.475 175.258 176.600 0.222 0.000 1.007 9 K CA -1.417 54.934 56.287 0.107 0.000 0.928 9 K CB 0.658 33.171 32.500 0.023 0.000 1.013 9 K HN 0.180 nan 8.250 nan 0.000 0.473 10 P HA -0.120 nan 4.420 nan 0.000 0.220 10 P C -0.548 176.884 177.300 0.220 0.000 1.148 10 P CA 1.408 64.671 63.100 0.273 0.000 0.803 10 P CB 0.306 32.090 31.700 0.141 0.000 0.782 11 D N -0.188 120.304 120.400 0.154 0.000 2.492 11 D HA 0.378 5.019 4.640 0.001 0.000 0.248 11 D C -0.039 176.334 176.300 0.122 0.000 1.101 11 D CA -0.079 54.012 54.000 0.152 0.000 0.840 11 D CB 1.617 42.483 40.800 0.110 0.000 1.209 11 D HN -0.013 nan 8.370 nan 0.000 0.524 12 M N 0.992 120.709 119.600 0.195 0.000 2.457 12 M HA 0.244 4.725 4.480 0.001 0.000 0.300 12 M C -0.091 176.347 176.300 0.229 0.000 1.141 12 M CA -0.876 54.496 55.300 0.120 0.000 0.901 12 M CB 2.840 35.417 32.600 -0.038 0.000 1.687 12 M HN -0.136 nan 8.290 nan 0.000 0.449 13 K N 1.624 122.094 120.400 0.117 0.000 2.107 13 K HA 0.744 5.064 4.320 0.001 0.000 0.251 13 K C -0.581 176.126 176.600 0.178 0.000 1.012 13 K CA -0.442 55.917 56.287 0.120 0.000 0.920 13 K CB 1.263 33.793 32.500 0.049 0.000 1.033 13 K HN 0.608 nan 8.250 nan 0.000 0.478 14 I N 0.995 121.630 120.570 0.109 0.000 2.533 14 I HA 0.414 4.584 4.170 0.001 0.000 0.290 14 I C -0.440 175.632 176.117 -0.074 0.000 1.056 14 I CA -0.711 60.604 61.300 0.025 0.000 1.057 14 I CB 2.191 40.167 38.000 -0.039 0.000 1.240 14 I HN 0.451 nan 8.210 nan 0.000 0.423 15 K N 6.939 127.266 120.400 -0.120 0.000 2.397 15 K HA 0.814 5.134 4.320 0.001 0.000 0.253 15 K C -1.699 174.816 176.600 -0.142 0.000 0.932 15 K CA -0.565 55.669 56.287 -0.088 0.000 0.795 15 K CB 1.861 34.350 32.500 -0.018 0.000 1.159 15 K HN 0.518 nan 8.250 nan 0.000 0.424 16 L N 0.000 121.184 121.223 -0.066 0.000 2.409 16 L HA 0.709 5.050 4.340 0.001 0.000 0.255 16 L C -1.533 175.405 176.870 0.114 0.000 1.027 16 L CA -0.749 54.111 54.840 0.033 0.000 0.834 16 L CB 1.928 44.045 42.059 0.096 0.000 1.426 16 L HN 0.565 nan 8.230 nan 0.000 0.411 17 K N 1.416 121.919 120.400 0.173 0.000 2.513 17 K HA 0.682 5.002 4.320 0.001 0.000 0.251 17 K C -1.808 174.934 176.600 0.237 0.000 0.939 17 K CA -0.650 55.750 56.287 0.188 0.000 0.793 17 K CB 2.101 34.679 32.500 0.131 0.000 1.241 17 K HN 0.943 nan 8.250 nan 0.000 0.431 18 M N 3.311 123.090 119.600 0.299 0.000 2.311 18 M HA 0.373 4.854 4.480 0.001 0.000 0.325 18 M C -1.532 174.853 176.300 0.142 0.000 1.061 18 M CA -0.310 55.141 55.300 0.251 0.000 0.957 18 M CB 1.624 34.450 32.600 0.376 0.000 1.646 18 M HN 0.539 nan 8.290 nan 0.000 0.434 19 E N 2.771 122.998 120.200 0.045 0.000 2.210 19 E HA 0.810 5.160 4.350 0.001 0.000 0.266 19 E C -0.654 175.744 176.600 -0.336 0.000 0.883 19 E CA -0.597 55.708 56.400 -0.159 0.000 0.761 19 E CB 2.294 31.910 29.700 -0.141 0.000 1.156 19 E HN 0.855 nan 8.360 nan 0.000 0.412 20 G N 1.816 110.148 108.800 -0.781 0.000 2.682 20 G HA2 0.615 4.576 3.960 0.001 0.000 0.290 20 G HA3 0.615 4.576 3.960 0.001 0.000 0.290 20 G C -1.630 172.759 174.900 -0.851 0.000 1.425 20 G CA -0.931 43.671 45.100 -0.830 0.000 0.807 20 G HN 0.585 nan 8.290 nan 0.000 0.482 21 N N -1.030 117.496 118.700 -0.291 0.000 2.452 21 N HA 0.395 5.135 4.740 0.001 0.000 0.277 21 N C -2.090 173.477 175.510 0.096 0.000 1.078 21 N CA -0.492 52.560 53.050 0.004 0.000 0.947 21 N CB 2.401 40.855 38.487 -0.056 0.000 1.655 21 N HN 0.390 nan 8.380 nan 0.000 0.490 22 V N 2.235 122.242 119.914 0.155 0.000 2.407 22 V HA 0.303 4.423 4.120 0.001 0.000 0.291 22 V C 0.068 176.174 176.094 0.021 0.000 1.018 22 V CA -0.644 61.605 62.300 -0.084 0.000 0.842 22 V CB 0.834 32.217 31.823 -0.734 0.000 0.996 22 V HN 0.878 nan 8.190 nan 0.000 0.426 23 N N 4.065 122.799 118.700 0.058 0.000 2.710 23 N HA -0.222 4.518 4.740 0.001 0.000 0.249 23 N C 1.178 176.743 175.510 0.092 0.000 1.059 23 N CA 1.866 54.963 53.050 0.078 0.000 0.720 23 N CB -1.021 37.522 38.487 0.093 0.000 0.983 23 N HN 1.482 nan 8.380 nan 0.000 0.544 24 G N -1.689 107.162 108.800 0.085 0.000 2.199 24 G HA2 -0.375 3.586 3.960 0.001 0.000 0.254 24 G HA3 -0.375 3.586 3.960 0.001 0.000 0.254 24 G C -0.093 174.881 174.900 0.123 0.000 0.982 24 G CA 0.506 45.653 45.100 0.078 0.000 0.632 24 G HN 0.848 nan 8.290 nan 0.000 0.529 25 H N 1.407 120.550 119.070 0.121 0.000 2.934 25 H HA 0.656 5.213 4.556 0.001 0.000 0.273 25 H C 0.738 176.239 175.328 0.288 0.000 1.121 25 H CA 0.501 56.670 56.048 0.201 0.000 1.451 25 H CB 0.355 30.278 29.762 0.268 0.000 1.469 25 H HN 0.594 nan 8.280 nan 0.000 0.476 26 A N 5.173 127.924 122.820 -0.114 0.000 2.371 26 A HA 0.508 4.828 4.320 0.001 0.000 0.257 26 A C -0.847 176.790 177.584 0.088 0.000 1.089 26 A CA -0.125 51.873 52.037 -0.066 0.000 0.794 26 A CB -0.159 18.763 19.000 -0.129 0.000 1.029 26 A HN 0.757 nan 8.150 nan 0.000 0.488 27 F N -1.017 118.961 119.950 0.047 0.000 2.713 27 F HA 0.693 5.220 4.527 0.001 0.000 0.311 27 F C -1.300 174.566 175.800 0.110 0.000 1.141 27 F CA -1.248 56.821 58.000 0.115 0.000 0.939 27 F CB 1.207 40.360 39.000 0.255 0.000 1.325 27 F HN 0.356 nan 8.300 nan 0.000 0.453 28 V N 2.684 122.760 119.914 0.271 0.000 2.638 28 V HA 0.591 4.711 4.120 0.001 0.000 0.306 28 V C -0.639 175.649 176.094 0.322 0.000 1.052 28 V CA -0.641 61.776 62.300 0.194 0.000 0.885 28 V CB 1.867 33.751 31.823 0.102 0.000 0.999 28 V HN 0.742 nan 8.190 nan 0.000 0.424 29 I N 3.411 124.194 120.570 0.356 0.000 2.498 29 I HA 0.512 4.683 4.170 0.001 0.000 0.290 29 I C -0.266 176.001 176.117 0.250 0.000 1.032 29 I CA -0.479 61.028 61.300 0.345 0.000 1.073 29 I CB 2.464 40.775 38.000 0.518 0.000 1.251 29 I HN 0.589 nan 8.210 nan 0.000 0.426 30 E N 3.117 123.407 120.200 0.150 0.000 2.202 30 E HA 0.725 5.075 4.350 0.001 0.000 0.272 30 E C -0.402 176.213 176.600 0.025 0.000 0.951 30 E CA -0.703 55.754 56.400 0.096 0.000 0.813 30 E CB 2.491 32.234 29.700 0.072 0.000 1.151 30 E HN 0.765 nan 8.360 nan 0.000 0.398 31 G N 1.343 110.144 108.800 0.003 0.000 2.659 31 G HA2 0.546 4.506 3.960 0.001 0.000 0.296 31 G HA3 0.546 4.506 3.960 0.001 0.000 0.296 31 G C -1.448 173.427 174.900 -0.043 0.000 1.369 31 G CA -0.709 44.355 45.100 -0.060 0.000 0.937 31 G HN 0.460 nan 8.290 nan 0.000 0.485 32 E N -0.536 119.636 120.200 -0.047 0.000 2.356 32 E HA 0.825 5.176 4.350 0.001 0.000 0.275 32 E C 0.021 176.601 176.600 -0.032 0.000 0.904 32 E CA -0.576 55.803 56.400 -0.036 0.000 0.757 32 E CB 1.890 31.579 29.700 -0.017 0.000 1.232 32 E HN 1.127 nan 8.360 nan 0.000 0.442 33 G N 0.538 109.324 108.800 -0.024 0.000 2.578 33 G HA2 0.638 4.599 3.960 0.001 0.000 0.302 33 G HA3 0.638 4.599 3.960 0.001 0.000 0.302 33 G C -1.531 173.375 174.900 0.009 0.000 1.243 33 G CA -0.334 44.757 45.100 -0.014 0.000 0.843 33 G HN 0.874 nan 8.290 nan 0.000 0.486 34 E N -1.183 119.014 120.200 -0.004 0.000 2.409 34 E HA 0.626 4.976 4.350 0.001 0.000 0.280 34 E C -0.568 176.011 176.600 -0.035 0.000 1.079 34 E CA -0.289 56.136 56.400 0.043 0.000 0.840 34 E CB 1.282 31.020 29.700 0.065 0.000 1.309 34 E HN 1.825 nan 8.360 nan 0.000 0.447 35 G N 0.323 109.166 108.800 0.072 0.000 2.606 35 G HA2 0.525 4.485 3.960 0.001 0.000 0.300 35 G HA3 0.525 4.485 3.960 0.001 0.000 0.300 35 G C -1.526 173.611 174.900 0.395 0.000 1.360 35 G CA -0.921 44.196 45.100 0.029 0.000 0.783 35 G HN 0.267 nan 8.290 nan 0.000 0.484 36 K N 1.233 121.870 120.400 0.395 0.000 2.530 36 K HA 0.288 4.608 4.320 0.001 0.000 0.230 36 K C -2.026 174.810 176.600 0.393 0.000 1.002 36 K CA -1.599 54.900 56.287 0.352 0.000 1.014 36 K CB 2.815 35.460 32.500 0.241 0.000 1.286 36 K HN 0.051 nan 8.250 nan 0.000 0.480 37 P HA -0.165 nan 4.420 nan 0.000 0.216 37 P C 0.468 177.666 177.300 -0.170 0.000 1.150 37 P CA 1.306 64.346 63.100 -0.100 0.000 0.843 37 P CB 0.112 31.535 31.700 -0.461 0.000 0.787 38 Y N -1.154 119.223 120.300 0.129 0.000 2.517 38 Y HA -0.013 4.537 4.550 0.000 0.000 0.281 38 Y C 1.715 177.685 175.900 0.117 0.000 1.125 38 Y CA 0.747 58.913 58.100 0.111 0.000 1.283 38 Y CB -0.586 37.924 38.460 0.083 0.000 1.042 38 Y HN -0.051 nan 8.280 nan 0.000 0.547 39 D N -0.994 119.551 120.400 0.241 0.000 2.348 39 D HA 0.107 4.747 4.640 0.001 0.000 0.211 39 D C 1.738 178.122 176.300 0.141 0.000 0.998 39 D CA 1.062 55.169 54.000 0.179 0.000 0.873 39 D CB 0.011 40.914 40.800 0.171 0.000 0.925 39 D HN 0.303 nan 8.370 nan 0.000 0.524 40 G N 1.457 110.350 108.800 0.154 0.000 2.198 40 G HA2 -0.230 3.730 3.960 0.001 0.000 0.257 40 G HA3 -0.230 3.730 3.960 0.001 0.000 0.257 40 G C 0.366 175.313 174.900 0.078 0.000 1.042 40 G CA 0.726 45.897 45.100 0.117 0.000 0.791 40 G HN 0.459 nan 8.290 nan 0.000 0.502 41 T N -2.296 112.319 114.554 0.101 0.000 2.893 41 T HA 0.744 5.094 4.350 0.001 0.000 0.291 41 T C -0.560 174.043 174.700 -0.163 0.000 1.028 41 T CA -0.139 61.929 62.100 -0.052 0.000 0.995 41 T CB 2.453 71.375 68.868 0.090 0.000 1.051 41 T HN 1.427 nan 8.240 nan 0.000 0.470 42 N N -0.511 117.970 118.700 -0.366 0.000 2.710 42 N HA 0.579 5.319 4.740 0.001 0.000 0.257 42 N C -1.690 173.693 175.510 -0.211 0.000 1.327 42 N CA -0.977 51.818 53.050 -0.426 0.000 0.861 42 N CB 1.955 39.833 38.487 -1.016 0.000 1.532 42 N HN 0.569 nan 8.380 nan 0.000 0.499 43 T N 0.985 115.495 114.554 -0.074 0.000 2.861 43 T HA 0.582 4.933 4.350 0.001 0.000 0.287 43 T C -0.773 173.928 174.700 0.001 0.000 1.003 43 T CA -0.419 61.716 62.100 0.058 0.000 0.977 43 T CB 0.536 69.488 68.868 0.141 0.000 0.996 43 T HN 0.442 nan 8.240 nan 0.000 0.448 44 I N 3.105 123.690 120.570 0.025 0.000 2.498 44 I HA 0.407 4.577 4.170 0.001 0.000 0.290 44 I C -0.549 175.559 176.117 -0.015 0.000 1.032 44 I CA -1.059 60.240 61.300 -0.002 0.000 1.073 44 I CB 1.960 39.968 38.000 0.013 0.000 1.251 44 I HN 0.425 nan 8.210 nan 0.000 0.426 45 N N 7.279 125.957 118.700 -0.037 0.000 2.425 45 N HA 0.570 5.310 4.740 0.001 0.000 0.268 45 N C -1.056 174.407 175.510 -0.079 0.000 0.991 45 N CA -0.394 52.629 53.050 -0.046 0.000 0.931 45 N CB 2.115 40.584 38.487 -0.030 0.000 1.130 45 N HN 0.396 nan 8.380 nan 0.000 0.493 46 L N 1.463 122.626 121.223 -0.099 0.000 2.334 46 L HA 0.499 4.839 4.340 0.001 0.000 0.276 46 L C 0.265 177.115 176.870 -0.033 0.000 1.014 46 L CA -0.609 54.155 54.840 -0.126 0.000 0.815 46 L CB 1.709 43.630 42.059 -0.230 0.000 1.268 46 L HN 0.280 nan 8.230 nan 0.000 0.428 47 E N 1.886 122.093 120.200 0.012 0.000 2.246 47 E HA 0.367 4.717 4.350 0.001 0.000 0.266 47 E C -1.310 175.358 176.600 0.114 0.000 0.880 47 E CA -0.824 55.606 56.400 0.051 0.000 0.762 47 E CB 2.906 32.626 29.700 0.033 0.000 1.180 47 E HN 0.195 nan 8.360 nan 0.000 0.416 48 V N 4.314 124.313 119.914 0.143 0.000 2.521 48 V HA -0.002 4.119 4.120 0.001 0.000 0.286 48 V C 0.991 177.170 176.094 0.142 0.000 1.034 48 V CA 0.177 62.588 62.300 0.186 0.000 1.045 48 V CB 0.645 32.580 31.823 0.185 0.000 0.974 48 V HN 0.630 nan 8.190 nan 0.000 0.480 49 K N 2.825 123.318 120.400 0.155 0.000 2.313 49 K HA 0.307 4.627 4.320 0.001 0.000 0.197 49 K C 0.386 177.053 176.600 0.113 0.000 1.061 49 K CA 0.510 56.866 56.287 0.115 0.000 0.980 49 K CB 0.694 33.256 32.500 0.102 0.000 0.888 49 K HN 0.739 nan 8.250 nan 0.000 0.502 50 E N -0.954 119.335 120.200 0.147 0.000 2.356 50 E HA 0.443 4.794 4.350 0.001 0.000 0.275 50 E C -0.299 176.423 176.600 0.203 0.000 0.904 50 E CA -0.342 56.138 56.400 0.133 0.000 0.757 50 E CB 2.128 31.884 29.700 0.092 0.000 1.232 50 E HN 0.158 nan 8.360 nan 0.000 0.442 51 G N 0.896 109.799 108.800 0.171 0.000 2.157 51 G HA2 -0.254 3.706 3.960 0.001 0.000 0.248 51 G HA3 -0.254 3.706 3.960 0.001 0.000 0.248 51 G C 0.285 175.387 174.900 0.337 0.000 0.979 51 G CA 0.002 45.256 45.100 0.258 0.000 0.650 51 G HN 0.729 nan 8.290 nan 0.000 0.529 52 A N 0.724 123.661 122.820 0.196 0.000 2.351 52 A HA 0.720 5.040 4.320 0.001 0.000 0.257 52 A C -0.782 176.864 177.584 0.104 0.000 1.087 52 A CA -0.366 51.747 52.037 0.126 0.000 0.798 52 A CB 0.257 19.312 19.000 0.091 0.000 1.033 52 A HN 0.413 nan 8.150 nan 0.000 0.488 53 P HA 0.389 nan 4.420 nan 0.000 0.282 53 P C -0.838 176.394 177.300 -0.113 0.000 1.249 53 P CA -0.422 62.672 63.100 -0.011 0.000 0.806 53 P CB 0.666 32.351 31.700 -0.023 0.000 0.984 54 L N 4.225 125.312 121.223 -0.226 0.000 2.455 54 L HA 0.133 4.474 4.340 0.001 0.000 0.272 54 L C -1.256 175.233 176.870 -0.634 0.000 1.174 54 L CA -1.214 53.276 54.840 -0.583 0.000 0.869 54 L CB 0.216 41.713 42.059 -0.937 0.000 1.130 54 L HN 0.307 nan 8.230 nan 0.000 0.474 55 P HA 0.142 nan 4.420 nan 0.000 0.243 55 P C -0.906 176.260 177.300 -0.223 0.000 1.672 55 P CA 0.059 62.941 63.100 -0.363 0.000 1.000 55 P CB -0.260 31.268 31.700 -0.285 0.000 1.562 56 F N -3.666 116.106 119.950 -0.297 0.000 2.711 56 F HA 0.590 5.117 4.527 0.001 0.000 0.313 56 F C -0.224 175.376 175.800 -0.334 0.000 1.141 56 F CA -1.767 56.041 58.000 -0.321 0.000 0.941 56 F CB 0.493 39.271 39.000 -0.370 0.000 1.349 56 F HN -0.337 nan 8.300 nan 0.000 0.464 57 S N 0.839 116.466 115.700 -0.122 0.000 2.544 57 S HA -0.004 4.467 4.470 0.001 0.000 0.290 57 S C 0.561 175.086 174.600 -0.126 0.000 1.276 57 S CA -0.144 57.928 58.200 -0.212 0.000 1.075 57 S CB -0.223 62.860 63.200 -0.195 0.000 0.849 57 S HN 0.721 nan 8.310 nan 0.000 0.494 58 Y N 3.780 123.823 120.300 -0.429 0.000 2.421 58 Y HA -0.084 4.466 4.550 0.001 0.000 0.292 58 Y C 1.789 177.691 175.900 0.004 0.000 1.136 58 Y CA 1.692 59.658 58.100 -0.223 0.000 1.255 58 Y CB 0.071 38.324 38.460 -0.344 0.000 0.991 58 Y HN 0.726 nan 8.280 nan 0.000 0.552 59 D N 0.421 120.858 120.400 0.061 0.000 2.263 59 D HA -0.184 4.456 4.640 0.001 0.000 0.208 59 D C 1.986 178.490 176.300 0.340 0.000 0.971 59 D CA 1.626 55.702 54.000 0.126 0.000 0.867 59 D CB -0.380 40.240 40.800 -0.300 0.000 0.929 59 D HN 0.665 nan 8.370 nan 0.000 0.492 60 I N -2.422 118.271 120.570 0.204 0.000 3.291 60 I HA -0.028 4.142 4.170 0.001 0.000 0.279 60 I C 1.579 177.822 176.117 0.210 0.000 1.294 60 I CA 0.580 62.071 61.300 0.319 0.000 1.428 60 I CB -0.136 37.928 38.000 0.106 0.000 1.070 60 I HN -0.118 nan 8.210 nan 0.000 0.478 61 L N 0.812 122.096 121.223 0.102 0.000 2.515 61 L HA 0.068 4.408 4.340 0.001 0.000 0.223 61 L C 2.676 179.541 176.870 -0.007 0.000 1.079 61 L CA 0.934 55.720 54.840 -0.090 0.000 0.857 61 L CB -0.493 41.377 42.059 -0.315 0.000 1.050 61 L HN 0.344 nan 8.230 nan 0.000 0.476 62 T N -3.329 111.414 114.554 0.314 0.000 2.867 62 T HA -0.165 4.186 4.350 0.001 0.000 0.268 62 T C 1.840 176.734 174.700 0.323 0.000 1.057 62 T CA 1.636 64.028 62.100 0.486 0.000 1.136 62 T CB -0.761 68.434 68.868 0.545 0.000 0.874 62 T HN 0.390 nan 8.240 nan 0.000 0.466 63 T N -0.610 114.059 114.554 0.192 0.000 3.085 63 T HA 0.429 4.779 4.350 0.001 0.000 0.263 63 T C 2.111 176.877 174.700 0.110 0.000 1.127 63 T CA 0.527 62.670 62.100 0.072 0.000 1.103 63 T CB -0.419 68.423 68.868 -0.044 0.000 0.921 63 T HN 0.493 nan 8.240 nan 0.000 0.510 64 A N 0.679 123.559 122.820 0.101 0.000 1.935 64 A HA 0.403 4.723 4.320 0.001 0.000 0.214 64 A C 0.703 178.405 177.584 0.197 0.000 1.178 64 A CA -0.006 52.140 52.037 0.181 0.000 0.640 64 A CB -0.544 18.442 19.000 -0.022 0.000 0.825 64 A HN 0.429 nan 8.150 nan 0.000 0.447 70 R N 1.659 121.963 120.500 -0.328 0.000 2.357 70 R HA 0.078 4.418 4.340 0.001 0.000 0.202 70 R C 1.387 177.352 176.300 -0.559 0.000 1.047 70 R CA 0.863 56.505 56.100 -0.763 0.000 1.034 70 R CB -0.371 28.740 30.300 -1.982 0.000 0.875 70 R HN 0.618 nan 8.270 nan 0.000 0.473 71 A N 0.428 123.069 122.820 -0.297 0.000 2.076 71 A HA -0.108 4.212 4.320 0.001 0.000 0.220 71 A C 0.637 177.982 177.584 -0.398 0.000 1.160 71 A CA 0.794 52.654 52.037 -0.295 0.000 0.653 71 A CB -0.322 18.373 19.000 -0.508 0.000 0.801 71 A HN 0.132 nan 8.150 nan 0.000 0.455 72 F N 1.332 121.187 119.950 -0.159 0.000 2.541 72 F HA 0.353 4.880 4.527 0.001 0.000 0.351 72 F C 0.120 175.868 175.800 -0.087 0.000 1.209 72 F CA 0.339 58.287 58.000 -0.087 0.000 1.277 72 F CB 0.196 39.165 39.000 -0.052 0.000 1.632 72 F HN -0.154 nan 8.300 nan 0.000 0.619 73 T N 1.044 115.638 114.554 0.066 0.000 3.032 73 T HA 0.187 4.538 4.350 0.001 0.000 0.312 73 T C -0.644 174.136 174.700 0.134 0.000 1.078 73 T CA -1.080 61.062 62.100 0.069 0.000 1.028 73 T CB 1.865 70.793 68.868 0.100 0.000 1.091 73 T HN 0.244 nan 8.240 nan 0.000 0.457 74 K N 2.832 123.268 120.400 0.061 0.000 2.349 74 K HA 0.319 4.639 4.320 0.001 0.000 0.288 74 K C -1.362 175.258 176.600 0.033 0.000 1.058 74 K CA -0.191 56.152 56.287 0.094 0.000 0.953 74 K CB 0.336 32.871 32.500 0.058 0.000 0.997 74 K HN 0.558 nan 8.250 nan 0.000 0.477 75 Y N 4.649 124.977 120.300 0.047 0.000 2.364 75 Y HA 0.303 4.854 4.550 0.001 0.000 0.340 75 Y C -1.842 174.079 175.900 0.034 0.000 0.975 75 Y CA -2.249 55.867 58.100 0.027 0.000 1.089 75 Y CB 1.496 39.964 38.460 0.014 0.000 1.192 75 Y HN 0.667 nan 8.280 nan 0.000 0.454 76 P HA 0.025 nan 4.420 nan 0.000 0.268 76 P C -0.035 177.336 177.300 0.118 0.000 1.208 76 P CA 0.072 63.229 63.100 0.094 0.000 0.777 76 P CB 0.913 32.643 31.700 0.051 0.000 0.875 77 D N 0.557 121.006 120.400 0.081 0.000 2.312 77 D HA -0.115 4.526 4.640 0.001 0.000 0.211 77 D C 0.766 177.093 176.300 0.045 0.000 0.964 77 D CA 1.074 55.114 54.000 0.066 0.000 0.877 77 D CB -0.258 40.568 40.800 0.044 0.000 0.924 77 D HN 0.518 nan 8.370 nan 0.000 0.515 78 D N -0.142 120.283 120.400 0.043 0.000 2.342 78 D HA 0.012 4.652 4.640 0.001 0.000 0.221 78 D C 0.373 176.685 176.300 0.020 0.000 1.101 78 D CA -0.170 53.845 54.000 0.026 0.000 0.837 78 D CB -0.096 40.719 40.800 0.025 0.000 0.938 78 D HN 0.172 nan 8.370 nan 0.000 0.508 79 I N 1.099 121.690 120.570 0.034 0.000 2.382 79 I HA 0.283 4.453 4.170 0.001 0.000 0.286 79 I C -2.404 173.684 176.117 -0.047 0.000 1.002 79 I CA -2.396 58.903 61.300 -0.001 0.000 1.135 79 I CB 1.896 39.901 38.000 0.009 0.000 1.288 79 I HN -0.378 nan 8.210 nan 0.000 0.448 80 P HA -0.024 nan 4.420 nan 0.000 0.266 80 P C -0.604 176.510 177.300 -0.311 0.000 1.195 80 P CA -0.078 62.931 63.100 -0.152 0.000 0.768 80 P CB 0.419 32.052 31.700 -0.111 0.000 0.838 81 N N 2.331 120.802 118.700 -0.381 0.000 2.589 81 N HA 0.030 4.771 4.740 0.001 0.000 0.232 81 N C 0.575 175.829 175.510 -0.428 0.000 1.015 81 N CA -0.250 52.415 53.050 -0.643 0.000 0.931 81 N CB -0.167 38.001 38.487 -0.531 0.000 1.150 81 N HN 0.371 nan 8.380 nan 0.000 0.512 82 Y N 4.074 123.986 120.300 -0.647 0.000 2.165 82 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 82 Y C 0.868 176.328 175.900 -0.734 0.000 1.155 82 Y CA 1.971 59.639 58.100 -0.719 0.000 1.164 82 Y CB -0.062 37.814 38.460 -0.973 0.000 0.978 82 Y HN 0.471 nan 8.280 nan 0.000 0.513 83 F N 0.094 119.872 119.950 -0.286 0.000 2.128 83 F HA -0.062 4.465 4.527 0.000 0.000 0.295 83 F C 2.293 178.030 175.800 -0.105 0.000 1.100 83 F CA 1.498 59.273 58.000 -0.375 0.000 1.260 83 F CB -0.699 38.088 39.000 -0.354 0.000 1.009 83 F HN -0.179 nan 8.300 nan 0.000 0.476 84 K N 0.140 120.593 120.400 0.089 0.000 2.148 84 K HA -0.153 4.167 4.320 0.001 0.000 0.204 84 K C 1.944 178.629 176.600 0.142 0.000 1.050 84 K CA 1.138 57.527 56.287 0.170 0.000 0.942 84 K CB -0.348 32.159 32.500 0.012 0.000 0.724 84 K HN 0.390 nan 8.250 nan 0.000 0.446 85 Q N 0.375 120.142 119.800 -0.055 0.000 2.291 85 Q HA -0.105 4.236 4.340 0.001 0.000 0.206 85 Q C 2.027 177.948 176.000 -0.132 0.000 0.976 85 Q CA 1.534 57.279 55.803 -0.097 0.000 0.875 85 Q CB -0.001 28.621 28.738 -0.192 0.000 0.927 85 Q HN 0.321 nan 8.270 nan 0.000 0.450 86 S N -0.587 114.977 115.700 -0.227 0.000 2.522 86 S HA -0.012 4.459 4.470 0.001 0.000 0.227 86 S C 0.410 174.803 174.600 -0.346 0.000 0.986 86 S CA -0.095 57.890 58.200 -0.359 0.000 0.929 86 S CB -0.070 62.826 63.200 -0.507 0.000 0.769 86 S HN 0.069 nan 8.310 nan 0.000 0.529 87 F N 2.693 122.669 119.950 0.043 0.000 2.370 87 F HA 0.416 4.943 4.527 0.000 0.000 0.324 87 F C -1.051 174.771 175.800 0.037 0.000 1.116 87 F CA -2.137 55.914 58.000 0.085 0.000 1.123 87 F CB 0.710 39.793 39.000 0.139 0.000 1.238 87 F HN -0.081 nan 8.300 nan 0.000 0.536 88 P HA -0.042 nan 4.420 nan 0.000 0.231 88 P C 0.650 178.072 177.300 0.204 0.000 1.168 88 P CA 0.956 64.237 63.100 0.301 0.000 0.779 88 P CB 0.263 32.062 31.700 0.164 0.000 0.844 89 E N 0.385 120.603 120.200 0.029 0.000 2.118 89 E HA 0.076 4.427 4.350 0.001 0.000 0.195 89 E C 1.422 177.951 176.600 -0.118 0.000 0.992 89 E CA 1.463 57.845 56.400 -0.029 0.000 0.804 89 E CB -0.750 28.913 29.700 -0.061 0.000 0.741 89 E HN 0.335 nan 8.360 nan 0.000 0.458 90 G N -0.720 107.821 108.800 -0.431 0.000 2.568 90 G HA2 -0.178 3.782 3.960 0.001 0.000 0.222 90 G HA3 -0.178 3.782 3.960 0.001 0.000 0.222 90 G C -0.813 173.921 174.900 -0.277 0.000 1.321 90 G CA -0.314 44.323 45.100 -0.772 0.000 0.893 90 G HN 0.416 nan 8.290 nan 0.000 0.569 91 Y N -1.668 118.486 120.300 -0.243 0.000 2.656 91 Y HA 0.807 5.357 4.550 0.000 0.000 0.334 91 Y C -0.048 175.897 175.900 0.075 0.000 1.179 91 Y CA -0.262 57.810 58.100 -0.046 0.000 1.050 91 Y CB 0.995 39.472 38.460 0.028 0.000 1.308 91 Y HN 1.739 nan 8.280 nan 0.000 0.456 92 S N 1.519 117.272 115.700 0.089 0.000 2.677 92 S HA 0.844 5.314 4.470 0.001 0.000 0.304 92 S C -1.343 173.404 174.600 0.245 0.000 1.108 92 S CA -0.618 57.550 58.200 -0.054 0.000 0.944 92 S CB 2.105 65.253 63.200 -0.088 0.000 1.127 92 S HN 1.371 nan 8.310 nan 0.000 0.511 93 W N -0.373 120.926 121.300 -0.001 0.000 3.118 93 W HA 0.724 5.384 4.660 0.000 0.000 0.328 93 W C -1.624 174.837 176.519 -0.097 0.000 1.239 93 W CA -0.699 56.640 57.345 -0.009 0.000 1.176 93 W CB 0.915 30.406 29.460 0.052 0.000 1.433 93 W HN 0.696 nan 8.180 nan 0.000 0.562 94 E N 2.061 122.396 120.200 0.225 0.000 2.275 94 E HA 0.467 4.817 4.350 0.001 0.000 0.270 94 E C -1.296 175.397 176.600 0.155 0.000 0.882 94 E CA -0.970 55.490 56.400 0.100 0.000 0.758 94 E CB 3.713 33.418 29.700 0.008 0.000 1.195 94 E HN 0.433 nan 8.360 nan 0.000 0.419 95 R N 1.157 121.755 120.500 0.163 0.000 2.651 95 R HA 0.428 4.768 4.340 0.001 0.000 0.278 95 R C -1.280 175.030 176.300 0.017 0.000 1.010 95 R CA -0.406 55.749 56.100 0.092 0.000 0.896 95 R CB 1.824 32.234 30.300 0.184 0.000 1.211 95 R HN 0.610 nan 8.270 nan 0.000 0.456 96 T N 1.346 115.882 114.554 -0.029 0.000 2.797 96 T HA 0.534 4.884 4.350 0.001 0.000 0.279 96 T C -0.089 174.533 174.700 -0.130 0.000 0.991 96 T CA -0.854 61.219 62.100 -0.046 0.000 0.979 96 T CB 1.308 70.165 68.868 -0.017 0.000 0.943 96 T HN 0.431 nan 8.240 nan 0.000 0.444 97 M N 2.851 122.361 119.600 -0.150 0.000 2.078 97 M HA 0.357 4.838 4.480 0.001 0.000 0.320 97 M C -0.526 175.775 176.300 0.001 0.000 0.969 97 M CA -0.450 54.688 55.300 -0.270 0.000 0.929 97 M CB 2.001 34.359 32.600 -0.404 0.000 1.504 97 M HN 0.620 nan 8.290 nan 0.000 0.419 98 T N 3.783 118.322 114.554 -0.026 0.000 2.756 98 T HA 0.568 4.918 4.350 0.001 0.000 0.290 98 T C -0.510 174.239 174.700 0.081 0.000 0.985 98 T CA -0.274 61.880 62.100 0.091 0.000 0.955 98 T CB 0.348 69.246 68.868 0.050 0.000 0.930 98 T HN 0.275 nan 8.240 nan 0.000 0.451 99 F N 1.155 121.136 119.950 0.052 0.000 2.380 99 F HA 0.289 4.816 4.527 0.001 0.000 0.321 99 F C 1.927 177.759 175.800 0.053 0.000 1.103 99 F CA -0.819 57.252 58.000 0.119 0.000 1.067 99 F CB 0.990 40.092 39.000 0.170 0.000 1.265 99 F HN 0.617 nan 8.300 nan 0.000 0.517 100 E N 0.273 120.602 120.200 0.214 0.000 2.204 100 E HA -0.086 4.265 4.350 0.001 0.000 0.195 100 E C 0.222 176.840 176.600 0.029 0.000 0.990 100 E CA 1.210 57.651 56.400 0.067 0.000 0.821 100 E CB -0.256 29.418 29.700 -0.045 0.000 0.750 100 E HN 0.761 nan 8.360 nan 0.000 0.477 101 D N -0.326 120.101 120.400 0.046 0.000 2.772 101 D HA 0.475 5.116 4.640 0.001 0.000 0.326 101 D C 0.555 176.852 176.300 -0.006 0.000 1.207 101 D CA 0.284 54.290 54.000 0.009 0.000 0.777 101 D CB -0.443 40.353 40.800 -0.006 0.000 1.169 101 D HN 0.116 nan 8.370 nan 0.000 0.506 102 K N -1.128 119.257 120.400 -0.024 0.000 3.578 102 K HA -0.038 4.283 4.320 0.001 0.000 0.270 102 K C 1.601 178.069 176.600 -0.220 0.000 1.003 102 K CA 1.527 57.762 56.287 -0.087 0.000 1.128 102 K CB -2.338 30.110 32.500 -0.086 0.000 1.341 102 K HN 2.061 nan 8.250 nan 0.000 0.499 103 G N -0.240 108.345 108.800 -0.358 0.000 2.491 103 G HA2 0.494 4.454 3.960 0.001 0.000 0.238 103 G HA3 0.494 4.454 3.960 0.001 0.000 0.238 103 G C 0.117 174.638 174.900 -0.630 0.000 1.277 103 G CA 0.535 45.003 45.100 -1.054 0.000 0.851 103 G HN 1.337 nan 8.290 nan 0.000 0.573 104 I N 1.184 121.330 120.570 -0.707 0.000 2.722 104 I HA 0.494 4.665 4.170 0.001 0.000 0.295 104 I C -1.127 174.934 176.117 -0.093 0.000 1.161 104 I CA -0.904 60.292 61.300 -0.173 0.000 1.032 104 I CB 2.358 40.296 38.000 -0.103 0.000 1.244 104 I HN 0.293 nan 8.210 nan 0.000 0.421 105 V N 6.892 126.884 119.914 0.130 0.000 2.540 105 V HA 0.478 4.598 4.120 0.001 0.000 0.302 105 V C -0.504 175.617 176.094 0.045 0.000 1.035 105 V CA -0.714 61.659 62.300 0.122 0.000 0.873 105 V CB 1.932 33.893 31.823 0.231 0.000 0.992 105 V HN 0.599 nan 8.190 nan 0.000 0.428 106 K N 3.520 123.929 120.400 0.016 0.000 2.244 106 K HA 0.798 5.118 4.320 0.001 0.000 0.260 106 K C -1.350 175.247 176.600 -0.004 0.000 0.951 106 K CA -0.614 55.673 56.287 -0.001 0.000 0.826 106 K CB 2.376 34.867 32.500 -0.014 0.000 1.108 106 K HN 0.450 nan 8.250 nan 0.000 0.433 107 V N 2.734 122.648 119.914 -0.001 0.000 2.735 107 V HA 0.418 4.539 4.120 0.001 0.000 0.310 107 V C -0.697 175.304 176.094 -0.155 0.000 1.061 107 V CA -1.028 61.243 62.300 -0.049 0.000 0.913 107 V CB 1.950 33.799 31.823 0.044 0.000 1.005 107 V HN 0.680 nan 8.190 nan 0.000 0.428 108 K N 1.783 122.018 120.400 -0.275 0.000 2.397 108 K HA 0.758 5.078 4.320 0.001 0.000 0.253 108 K C -0.919 175.272 176.600 -0.682 0.000 0.932 108 K CA -0.340 55.700 56.287 -0.412 0.000 0.795 108 K CB 2.134 34.495 32.500 -0.232 0.000 1.159 108 K HN 0.684 nan 8.250 nan 0.000 0.424 109 S N 1.640 116.731 115.700 -1.016 0.000 2.541 109 S HA 0.265 4.736 4.470 0.001 0.000 0.280 109 S C -1.911 172.240 174.600 -0.748 0.000 1.112 109 S CA -0.796 56.802 58.200 -1.004 0.000 0.925 109 S CB 1.302 63.559 63.200 -1.572 0.000 1.067 109 S HN 0.639 nan 8.310 nan 0.000 0.479 110 D N 3.180 123.305 120.400 -0.459 0.000 2.303 110 D HA 0.466 5.107 4.640 0.001 0.000 0.236 110 D C -0.655 175.536 176.300 -0.181 0.000 1.068 110 D CA -0.492 53.334 54.000 -0.291 0.000 0.830 110 D CB 0.572 41.257 40.800 -0.193 0.000 1.109 110 D HN 0.326 nan 8.370 nan 0.000 0.496 111 I N 3.913 124.351 120.570 -0.220 0.000 2.354 111 I HA 0.273 4.444 4.170 0.001 0.000 0.286 111 I C 0.247 176.499 176.117 0.225 0.000 1.007 111 I CA -0.625 60.657 61.300 -0.030 0.000 1.167 111 I CB 0.261 38.065 38.000 -0.328 0.000 1.320 111 I HN 0.400 nan 8.210 nan 0.000 0.458 112 S N 6.275 122.203 115.700 0.381 0.000 2.715 112 S HA 0.827 5.298 4.470 0.001 0.000 0.307 112 S C -0.512 174.411 174.600 0.537 0.000 1.119 112 S CA -0.881 57.566 58.200 0.413 0.000 0.937 112 S CB 2.972 66.302 63.200 0.218 0.000 1.150 112 S HN 0.558 nan 8.310 nan 0.000 0.521 113 M N 1.076 120.919 119.600 0.406 0.000 2.465 113 M HA 0.489 4.969 4.480 0.001 0.000 0.316 113 M C -1.379 174.982 176.300 0.102 0.000 1.121 113 M CA -0.187 55.231 55.300 0.198 0.000 0.934 113 M CB 2.009 34.711 32.600 0.169 0.000 1.692 113 M HN 0.971 nan 8.290 nan 0.000 0.444 114 E N 3.985 124.197 120.200 0.019 0.000 2.279 114 E HA 0.223 4.573 4.350 0.001 0.000 0.252 114 E C -0.545 176.035 176.600 -0.034 0.000 0.894 114 E CA -0.311 56.096 56.400 0.011 0.000 0.785 114 E CB 0.883 30.599 29.700 0.026 0.000 1.237 114 E HN 0.783 nan 8.360 nan 0.000 0.418 115 E N 2.095 122.275 120.200 -0.033 0.000 3.333 115 E HA -0.270 4.080 4.350 0.001 0.000 0.342 115 E C 0.127 176.660 176.600 -0.111 0.000 1.501 115 E CA 1.794 58.164 56.400 -0.051 0.000 1.770 115 E CB -0.841 28.840 29.700 -0.031 0.000 1.817 115 E HN 0.884 nan 8.360 nan 0.000 0.485 116 D N 1.332 121.670 120.400 -0.103 0.000 2.504 116 D HA 0.105 4.745 4.640 0.001 0.000 0.243 116 D C 0.063 176.247 176.300 -0.193 0.000 1.203 116 D CA 0.555 54.469 54.000 -0.144 0.000 0.847 116 D CB -0.507 40.250 40.800 -0.072 0.000 0.973 116 D HN 0.312 nan 8.370 nan 0.000 0.490 117 S N -1.203 114.352 115.700 -0.242 0.000 2.588 117 S HA 0.684 5.154 4.470 0.001 0.000 0.275 117 S C -0.921 173.499 174.600 -0.300 0.000 1.130 117 S CA -1.004 57.070 58.200 -0.210 0.000 0.855 117 S CB 1.104 64.272 63.200 -0.054 0.000 1.116 117 S HN -0.030 nan 8.310 nan 0.000 0.472 118 F N 0.665 120.642 119.950 0.045 0.000 2.458 118 F HA 0.668 5.196 4.527 0.002 0.000 0.330 118 F C 0.110 175.953 175.800 0.072 0.000 1.082 118 F CA -1.052 57.014 58.000 0.110 0.000 0.995 118 F CB 1.379 40.550 39.000 0.285 0.000 1.170 118 F HN 0.480 nan 8.300 nan 0.000 0.478 119 I N 3.133 123.925 120.570 0.369 0.000 2.465 119 I HA 0.311 4.482 4.170 0.001 0.000 0.291 119 I C -1.320 175.039 176.117 0.402 0.000 1.014 119 I CA -0.907 60.522 61.300 0.216 0.000 1.093 119 I CB 1.447 39.539 38.000 0.153 0.000 1.267 119 I HN 0.330 nan 8.210 nan 0.000 0.431 120 Y N 3.406 123.795 120.300 0.149 0.000 2.352 120 Y HA 0.583 5.133 4.550 0.001 0.000 0.339 120 Y C -0.057 175.867 175.900 0.040 0.000 0.992 120 Y CA -1.939 56.214 58.100 0.089 0.000 1.100 120 Y CB 1.189 39.731 38.460 0.137 0.000 1.192 120 Y HN 0.429 nan 8.280 nan 0.000 0.458 121 E N 3.236 123.493 120.200 0.096 0.000 2.155 121 E HA 0.624 4.974 4.350 0.001 0.000 0.264 121 E C -1.676 174.811 176.600 -0.188 0.000 0.886 121 E CA -0.256 56.134 56.400 -0.017 0.000 0.752 121 E CB 0.640 30.293 29.700 -0.079 0.000 1.133 121 E HN 0.591 nan 8.360 nan 0.000 0.414 122 I N 4.258 124.771 120.570 -0.096 0.000 2.433 122 I HA 0.377 4.547 4.170 0.001 0.000 0.292 122 I C -0.382 175.710 176.117 -0.042 0.000 1.001 122 I CA -0.753 60.448 61.300 -0.165 0.000 1.119 122 I CB 1.687 39.669 38.000 -0.029 0.000 1.289 122 I HN 0.531 nan 8.210 nan 0.000 0.438 123 H N 6.321 125.290 119.070 -0.169 0.000 2.505 123 H HA 0.625 5.181 4.556 0.001 0.000 0.338 123 H C -1.056 174.182 175.328 -0.150 0.000 1.057 123 H CA -0.825 55.133 56.048 -0.150 0.000 1.202 123 H CB 2.550 32.229 29.762 -0.139 0.000 1.466 123 H HN 0.398 nan 8.280 nan 0.000 0.499 124 L N 3.529 124.742 121.223 -0.016 0.000 2.385 124 L HA 0.459 4.799 4.340 0.001 0.000 0.273 124 L C -1.269 175.576 176.870 -0.042 0.000 0.990 124 L CA -0.684 54.139 54.840 -0.028 0.000 0.821 124 L CB 1.563 43.623 42.059 0.002 0.000 1.279 124 L HN 0.505 nan 8.230 nan 0.000 0.412 125 K N 3.578 123.965 120.400 -0.021 0.000 2.545 125 K HA 0.644 4.965 4.320 0.001 0.000 0.252 125 K C -0.796 175.808 176.600 0.006 0.000 0.948 125 K CA -0.554 55.720 56.287 -0.023 0.000 0.827 125 K CB 1.757 34.233 32.500 -0.039 0.000 1.128 125 K HN 0.774 nan 8.250 nan 0.000 0.429 126 G N 3.297 112.112 108.800 0.025 0.000 2.379 126 G HA2 0.466 4.427 3.960 0.001 0.000 0.327 126 G HA3 0.466 4.427 3.960 0.001 0.000 0.327 126 G C -1.092 173.833 174.900 0.042 0.000 1.145 126 G CA -0.349 44.811 45.100 0.098 0.000 0.905 126 G HN 0.638 nan 8.290 nan 0.000 0.466 127 E N 0.217 120.360 120.200 -0.095 0.000 2.383 127 E HA 0.294 4.645 4.350 0.001 0.000 0.275 127 E C -0.217 176.193 176.600 -0.318 0.000 0.918 127 E CA -0.998 55.323 56.400 -0.131 0.000 0.764 127 E CB 2.164 31.799 29.700 -0.108 0.000 1.252 127 E HN 0.662 nan 8.360 nan 0.000 0.449 128 N N 0.042 118.632 118.700 -0.184 0.000 2.782 128 N HA -0.201 4.539 4.740 0.001 0.000 0.251 128 N C -0.907 174.445 175.510 -0.263 0.000 1.101 128 N CA 0.082 53.014 53.050 -0.197 0.000 0.764 128 N CB -1.098 37.266 38.487 -0.204 0.000 1.122 128 N HN 0.267 nan 8.380 nan 0.000 0.561 129 F N 1.200 121.075 119.950 -0.124 0.000 2.495 129 F HA 0.229 4.757 4.527 0.001 0.000 0.365 129 F C -1.502 174.251 175.800 -0.079 0.000 1.090 129 F CA -1.763 56.151 58.000 -0.144 0.000 1.235 129 F CB 0.222 39.098 39.000 -0.206 0.000 1.119 129 F HN -0.159 nan 8.300 nan 0.000 0.562 130 P HA -0.012 nan 4.420 nan 0.000 0.263 130 P C -1.847 175.500 177.300 0.078 0.000 1.195 130 P CA -0.905 62.238 63.100 0.071 0.000 0.762 130 P CB 0.225 31.966 31.700 0.068 0.000 0.799 131 P HA -0.159 nan 4.420 nan 0.000 0.219 131 P C 0.508 177.824 177.300 0.027 0.000 1.146 131 P CA 1.280 64.404 63.100 0.040 0.000 0.808 131 P CB 0.202 31.921 31.700 0.030 0.000 0.779 132 N N -0.587 118.131 118.700 0.030 0.000 2.235 132 N HA 0.226 4.966 4.740 0.001 0.000 0.209 132 N C 1.021 176.549 175.510 0.030 0.000 1.122 132 N CA 0.248 53.311 53.050 0.022 0.000 0.845 132 N CB 0.514 39.013 38.487 0.020 0.000 1.004 132 N HN 0.291 nan 8.380 nan 0.000 0.499 133 G N 1.121 109.950 108.800 0.047 0.000 2.557 133 G HA2 0.273 4.233 3.960 0.001 0.000 0.292 133 G HA3 0.273 4.233 3.960 0.001 0.000 0.292 133 G C -1.264 173.649 174.900 0.022 0.000 1.237 133 G CA -0.916 44.226 45.100 0.070 0.000 0.978 133 G HN 0.057 nan 8.290 nan 0.000 0.498 134 P HA -0.054 nan 4.420 nan 0.000 0.223 134 P C 1.886 179.124 177.300 -0.104 0.000 1.151 134 P CA 0.378 63.439 63.100 -0.065 0.000 0.787 134 P CB 0.183 31.805 31.700 -0.130 0.000 0.788 135 V N 0.118 119.962 119.914 -0.118 0.000 2.270 135 V HA -0.186 3.934 4.120 0.001 0.000 0.245 135 V C 2.534 178.493 176.094 -0.226 0.000 1.043 135 V CA 1.744 63.879 62.300 -0.274 0.000 1.014 135 V CB -1.047 30.393 31.823 -0.638 0.000 0.645 135 V HN 0.035 nan 8.190 nan 0.000 0.447 136 M N -0.790 118.714 119.600 -0.161 0.000 2.492 136 M HA 0.012 4.493 4.480 0.001 0.000 0.262 136 M C 1.771 178.029 176.300 -0.070 0.000 1.090 136 M CA 1.097 56.344 55.300 -0.089 0.000 1.110 136 M CB -0.821 31.761 32.600 -0.031 0.000 1.407 136 M HN 0.320 nan 8.290 nan 0.000 0.470 137 Q N 0.595 120.352 119.800 -0.072 0.000 2.319 137 Q HA 0.102 4.443 4.340 0.001 0.000 0.202 137 Q C -0.168 175.777 176.000 -0.091 0.000 0.896 137 Q CA 0.047 55.811 55.803 -0.066 0.000 0.942 137 Q CB 0.304 29.016 28.738 -0.044 0.000 1.083 137 Q HN 0.423 nan 8.270 nan 0.000 0.510 138 K N 0.840 121.164 120.400 -0.126 0.000 3.257 138 K HA -0.151 4.170 4.320 0.001 0.000 0.270 138 K C -0.051 176.471 176.600 -0.129 0.000 0.984 138 K CA 0.362 56.552 56.287 -0.160 0.000 0.739 138 K CB -0.462 31.930 32.500 -0.179 0.000 1.351 138 K HN -0.044 nan 8.250 nan 0.000 0.463 139 K N 0.242 120.568 120.400 -0.123 0.000 2.593 139 K HA 0.056 4.377 4.320 0.001 0.000 0.208 139 K C 0.436 176.958 176.600 -0.129 0.000 1.051 139 K CA 0.222 56.445 56.287 -0.106 0.000 1.111 139 K CB 0.850 33.299 32.500 -0.085 0.000 0.849 139 K HN 0.512 nan 8.250 nan 0.000 0.479 140 T N -1.927 112.531 114.554 -0.161 0.000 2.944 140 T HA 0.349 4.699 4.350 0.001 0.000 0.284 140 T C 0.949 175.554 174.700 -0.158 0.000 1.010 140 T CA -0.426 61.561 62.100 -0.187 0.000 1.025 140 T CB 1.759 70.474 68.868 -0.255 0.000 1.079 140 T HN 0.110 nan 8.240 nan 0.000 0.516 141 T N -2.534 111.930 114.554 -0.149 0.000 3.209 141 T HA 0.615 4.965 4.350 0.001 0.000 0.295 141 T C 0.837 175.487 174.700 -0.083 0.000 0.977 141 T CA 0.194 62.245 62.100 -0.082 0.000 0.922 141 T CB -0.415 68.431 68.868 -0.037 0.000 1.152 141 T HN 1.783 nan 8.240 nan 0.000 0.527 142 G N 0.290 108.977 108.800 -0.188 0.000 2.343 142 G HA2 0.237 4.198 3.960 0.001 0.000 0.465 142 G HA3 0.237 4.198 3.960 0.001 0.000 0.465 142 G C -1.865 172.839 174.900 -0.327 0.000 1.282 142 G CA -1.057 43.935 45.100 -0.179 0.000 0.996 142 G HN 0.305 nan 8.290 nan 0.000 0.521 143 W N 1.336 122.635 121.300 -0.001 0.000 2.570 143 W HA 0.542 5.203 4.660 0.001 0.000 0.337 143 W C 0.546 177.074 176.519 0.015 0.000 1.067 143 W CA -0.073 57.229 57.345 -0.072 0.000 1.229 143 W CB 1.220 30.518 29.460 -0.270 0.000 1.355 143 W HN 0.763 nan 8.180 nan 0.000 0.555 144 D N 1.173 121.766 120.400 0.322 0.000 2.363 144 D HA 0.323 4.963 4.640 0.001 0.000 0.240 144 D C 0.016 176.490 176.300 0.290 0.000 1.236 144 D CA -0.448 53.692 54.000 0.233 0.000 0.927 144 D CB 0.372 41.260 40.800 0.146 0.000 1.150 144 D HN 0.388 nan 8.370 nan 0.000 0.458 145 A N 0.001 122.921 122.820 0.165 0.000 2.445 145 A HA 0.461 4.781 4.320 0.001 0.000 0.242 145 A C 0.308 177.914 177.584 0.036 0.000 1.075 145 A CA -0.045 52.065 52.037 0.122 0.000 0.777 145 A CB 0.126 19.166 19.000 0.067 0.000 1.013 145 A HN 0.561 nan 8.150 nan 0.000 0.493 146 S N -0.714 114.949 115.700 -0.063 0.000 2.636 146 S HA 0.687 5.157 4.470 0.001 0.000 0.268 146 S C -0.841 173.675 174.600 -0.139 0.000 1.159 146 S CA -0.381 57.686 58.200 -0.222 0.000 0.815 146 S CB 1.440 64.308 63.200 -0.554 0.000 1.130 146 S HN 0.884 nan 8.310 nan 0.000 0.471 147 T N 1.984 116.452 114.554 -0.144 0.000 2.786 147 T HA 0.438 4.788 4.350 0.001 0.000 0.283 147 T C -0.889 173.813 174.700 0.004 0.000 0.992 147 T CA -0.414 61.651 62.100 -0.059 0.000 0.954 147 T CB 1.275 70.077 68.868 -0.109 0.000 0.934 147 T HN 0.545 nan 8.240 nan 0.000 0.440 148 E N 1.865 122.120 120.200 0.092 0.000 2.174 148 E HA 0.343 4.693 4.350 0.001 0.000 0.282 148 E C -0.129 176.560 176.600 0.149 0.000 0.992 148 E CA -0.712 55.755 56.400 0.113 0.000 0.803 148 E CB 0.793 30.615 29.700 0.203 0.000 1.090 148 E HN 0.310 nan 8.360 nan 0.000 0.396 149 R N 5.891 126.491 120.500 0.167 0.000 2.234 149 R HA 0.248 4.589 4.340 0.001 0.000 0.324 149 R C -0.471 175.890 176.300 0.101 0.000 1.054 149 R CA -0.293 55.878 56.100 0.118 0.000 0.912 149 R CB 0.287 30.679 30.300 0.153 0.000 1.030 149 R HN 0.547 nan 8.270 nan 0.000 0.455 150 M N 6.139 125.648 119.600 -0.151 0.000 2.238 150 M HA 0.444 4.924 4.480 0.001 0.000 0.350 150 M C -0.772 175.460 176.300 -0.114 0.000 1.138 150 M CA -0.910 54.234 55.300 -0.261 0.000 1.040 150 M CB 0.966 33.087 32.600 -0.798 0.000 1.639 150 M HN 0.826 nan 8.290 nan 0.000 0.451 151 Y N -0.407 119.754 120.300 -0.231 0.000 2.558 151 Y HA 0.743 5.294 4.550 0.001 0.000 0.333 151 Y C -1.324 174.409 175.900 -0.278 0.000 1.125 151 Y CA -1.473 56.458 58.100 -0.282 0.000 1.039 151 Y CB 0.681 39.099 38.460 -0.068 0.000 1.331 151 Y HN 0.264 nan 8.280 nan 0.000 0.456 152 V N 4.647 124.370 119.914 -0.318 0.000 2.465 152 V HA 0.611 4.731 4.120 0.001 0.000 0.279 152 V C -0.217 175.786 176.094 -0.151 0.000 1.045 152 V CA -0.507 61.624 62.300 -0.282 0.000 0.938 152 V CB 0.995 32.669 31.823 -0.248 0.000 0.986 152 V HN 0.752 nan 8.190 nan 0.000 0.467 153 R N 2.687 123.101 120.500 -0.143 0.000 2.651 153 R HA 0.324 4.664 4.340 0.001 0.000 0.278 153 R C -0.604 175.665 176.300 -0.051 0.000 1.010 153 R CA -0.710 55.367 56.100 -0.039 0.000 0.896 153 R CB 1.665 31.982 30.300 0.029 0.000 1.211 153 R HN 0.843 nan 8.270 nan 0.000 0.456 154 D N 1.190 121.579 120.400 -0.019 0.000 2.811 154 D HA -0.197 4.444 4.640 0.001 0.000 0.231 154 D C 0.799 177.086 176.300 -0.022 0.000 1.157 154 D CA 1.776 55.767 54.000 -0.015 0.000 0.716 154 D CB -0.787 40.007 40.800 -0.010 0.000 1.077 154 D HN 1.051 nan 8.370 nan 0.000 0.428 155 G N -1.819 106.962 108.800 -0.032 0.000 2.168 155 G HA2 -0.251 3.710 3.960 0.001 0.000 0.263 155 G HA3 -0.251 3.710 3.960 0.001 0.000 0.263 155 G C 0.488 175.379 174.900 -0.016 0.000 0.977 155 G CA 1.308 46.394 45.100 -0.022 0.000 0.659 155 G HN 1.240 nan 8.290 nan 0.000 0.533 156 V N -3.133 116.744 119.914 -0.063 0.000 3.155 156 V HA 0.925 5.046 4.120 0.001 0.000 0.313 156 V C 0.032 175.947 176.094 -0.298 0.000 1.162 156 V CA -1.513 60.732 62.300 -0.092 0.000 1.048 156 V CB 2.051 33.867 31.823 -0.013 0.000 1.092 156 V HN 0.751 nan 8.190 nan 0.000 0.447 157 L N 1.755 122.676 121.223 -0.504 0.000 2.295 157 L HA 0.617 4.957 4.340 0.001 0.000 0.285 157 L C -0.065 176.641 176.870 -0.273 0.000 1.035 157 L CA -0.019 54.472 54.840 -0.583 0.000 0.806 157 L CB 0.960 42.363 42.059 -1.094 0.000 1.214 157 L HN 0.798 nan 8.230 nan 0.000 0.426 158 K N 3.399 123.534 120.400 -0.441 0.000 2.156 158 K HA 0.796 5.116 4.320 0.001 0.000 0.254 158 K C -0.506 175.894 176.600 -0.334 0.000 0.950 158 K CA -0.814 55.195 56.287 -0.462 0.000 0.849 158 K CB 1.905 33.888 32.500 -0.861 0.000 1.100 158 K HN 0.816 nan 8.250 nan 0.000 0.434 159 G N 1.755 110.551 108.800 -0.008 0.000 2.617 159 G HA2 0.377 4.338 3.960 0.001 0.000 0.306 159 G HA3 0.377 4.338 3.960 0.001 0.000 0.306 159 G C -1.400 173.595 174.900 0.158 0.000 1.360 159 G CA -0.460 44.729 45.100 0.148 0.000 0.983 159 G HN 0.436 nan 8.290 nan 0.000 0.496 160 D N 0.311 120.838 120.400 0.211 0.000 2.498 160 D HA 0.551 5.191 4.640 0.001 0.000 0.247 160 D C -0.814 175.538 176.300 0.088 0.000 1.070 160 D CA -0.335 53.765 54.000 0.167 0.000 0.842 160 D CB 2.763 43.682 40.800 0.199 0.000 1.361 160 D HN 0.361 nan 8.370 nan 0.000 0.484 161 V N 1.249 121.178 119.914 0.025 0.000 2.808 161 V HA 0.376 4.497 4.120 0.001 0.000 0.308 161 V C -1.280 174.737 176.094 -0.127 0.000 1.099 161 V CA -0.811 61.407 62.300 -0.136 0.000 0.920 161 V CB 2.210 33.818 31.823 -0.358 0.000 1.014 161 V HN 0.448 nan 8.190 nan 0.000 0.425 162 K N 5.595 125.914 120.400 -0.135 0.000 2.264 162 K HA 0.429 4.750 4.320 0.001 0.000 0.277 162 K C -1.039 175.480 176.600 -0.134 0.000 1.067 162 K CA -0.500 55.751 56.287 -0.060 0.000 0.900 162 K CB 0.367 32.857 32.500 -0.016 0.000 1.124 162 K HN 0.890 nan 8.250 nan 0.000 0.469 163 H N 2.810 121.844 119.070 -0.061 0.000 2.573 163 H HA 0.355 4.911 4.556 0.001 0.000 0.351 163 H C -0.784 174.643 175.328 0.164 0.000 1.163 163 H CA -0.503 55.529 56.048 -0.028 0.000 1.205 163 H CB 1.555 31.192 29.762 -0.208 0.000 1.605 163 H HN 0.476 nan 8.280 nan 0.000 0.525 164 K N 2.624 123.279 120.400 0.424 0.000 2.240 164 K HA 0.206 4.527 4.320 0.001 0.000 0.271 164 K C -0.637 176.163 176.600 0.334 0.000 1.018 164 K CA -0.896 55.566 56.287 0.292 0.000 0.874 164 K CB 1.726 34.211 32.500 -0.025 0.000 1.098 164 K HN 0.091 nan 8.250 nan 0.000 0.458 165 L N 5.542 126.896 121.223 0.219 0.000 2.261 165 L HA 0.267 4.607 4.340 0.001 0.000 0.289 165 L C -0.879 175.946 176.870 -0.076 0.000 1.059 165 L CA -0.165 54.561 54.840 -0.191 0.000 0.816 165 L CB 0.207 42.124 42.059 -0.236 0.000 1.191 165 L HN 0.513 nan 8.230 nan 0.000 0.431 166 L N 5.888 127.037 121.223 -0.124 0.000 2.397 166 L HA 0.361 4.701 4.340 0.001 0.000 0.271 166 L C -0.231 176.577 176.870 -0.103 0.000 1.148 166 L CA -0.264 54.552 54.840 -0.040 0.000 0.825 166 L CB 0.670 42.713 42.059 -0.027 0.000 1.117 166 L HN 0.536 nan 8.230 nan 0.000 0.456 167 L N 1.712 122.893 121.223 -0.070 0.000 2.333 167 L HA 0.404 4.745 4.340 0.001 0.000 0.269 167 L C 0.157 176.987 176.870 -0.066 0.000 1.010 167 L CA -0.855 53.919 54.840 -0.111 0.000 0.818 167 L CB 1.974 43.934 42.059 -0.165 0.000 1.306 167 L HN 0.571 nan 8.230 nan 0.000 0.430 168 E N 0.755 120.913 120.200 -0.070 0.000 2.529 168 E HA 0.102 4.452 4.350 0.001 0.000 0.259 168 E C 0.800 177.383 176.600 -0.029 0.000 0.966 168 E CA 1.322 57.698 56.400 -0.041 0.000 0.937 168 E CB 0.388 30.063 29.700 -0.042 0.000 0.923 168 E HN 0.858 nan 8.360 nan 0.000 0.468 169 G N 2.385 111.178 108.800 -0.012 0.000 2.213 169 G HA2 -0.277 3.684 3.960 0.001 0.000 0.226 169 G HA3 -0.277 3.684 3.960 0.001 0.000 0.226 169 G C 0.852 175.756 174.900 0.006 0.000 0.992 169 G CA 0.046 45.143 45.100 -0.004 0.000 0.632 169 G HN 1.287 nan 8.290 nan 0.000 0.511 170 G N -0.969 107.836 108.800 0.009 0.000 2.179 170 G HA2 0.236 4.196 3.960 0.001 0.000 0.220 170 G HA3 0.236 4.196 3.960 0.001 0.000 0.220 170 G C 1.539 176.472 174.900 0.056 0.000 0.990 170 G CA 0.979 46.098 45.100 0.031 0.000 0.646 170 G HN 2.053 nan 8.290 nan 0.000 0.517 171 G N -0.178 108.641 108.800 0.033 0.000 2.516 171 G HA2 0.631 4.591 3.960 0.001 0.000 0.276 171 G HA3 0.631 4.591 3.960 0.001 0.000 0.276 171 G C -0.001 174.959 174.900 0.101 0.000 1.390 171 G CA 0.325 45.452 45.100 0.044 0.000 1.050 171 G HN 1.471 nan 8.290 nan 0.000 0.519 172 H N -2.761 116.328 119.070 0.032 0.000 3.014 172 H HA 0.435 4.992 4.556 0.001 0.000 0.337 172 H C -1.677 173.762 175.328 0.185 0.000 1.320 172 H CA -0.744 55.327 56.048 0.039 0.000 1.128 172 H CB 0.889 30.693 29.762 0.071 0.000 1.862 172 H HN 0.625 nan 8.280 nan 0.000 0.536 173 H N 0.386 119.548 119.070 0.153 0.000 2.621 173 H HA 0.342 4.899 4.556 0.001 0.000 0.360 173 H C -0.084 175.403 175.328 0.264 0.000 1.163 173 H CA -1.062 55.071 56.048 0.141 0.000 1.194 173 H CB 2.883 32.738 29.762 0.154 0.000 1.649 173 H HN 0.405 nan 8.280 nan 0.000 0.532 174 R N 1.895 122.596 120.500 0.336 0.000 2.438 174 R HA 0.329 4.670 4.340 0.001 0.000 0.287 174 R C -1.436 174.983 176.300 0.198 0.000 1.077 174 R CA -0.306 55.954 56.100 0.266 0.000 1.034 174 R CB 0.430 30.837 30.300 0.178 0.000 0.993 174 R HN 0.309 nan 8.270 nan 0.000 0.459 175 V N 4.283 124.316 119.914 0.199 0.000 2.569 175 V HA 0.212 4.332 4.120 0.001 0.000 0.301 175 V C -1.097 175.120 176.094 0.205 0.000 1.044 175 V CA -0.979 61.360 62.300 0.064 0.000 0.874 175 V CB 1.900 33.724 31.823 0.003 0.000 1.002 175 V HN 0.796 nan 8.190 nan 0.000 0.424 176 D N 4.176 124.651 120.400 0.125 0.000 2.274 176 D HA 0.520 5.161 4.640 0.001 0.000 0.239 176 D C -0.716 175.731 176.300 0.245 0.000 1.104 176 D CA 0.007 54.112 54.000 0.176 0.000 0.840 176 D CB 1.452 42.309 40.800 0.096 0.000 1.100 176 D HN 0.199 nan 8.370 nan 0.000 0.477 177 F N 1.645 121.564 119.950 -0.052 0.000 2.420 177 F HA 0.389 4.916 4.527 0.001 0.000 0.342 177 F C 0.824 176.604 175.800 -0.032 0.000 1.113 177 F CA -0.678 57.284 58.000 -0.063 0.000 1.059 177 F CB 1.220 40.154 39.000 -0.110 0.000 1.128 177 F HN -0.126 nan 8.300 nan 0.000 0.475 178 K N 2.074 122.541 120.400 0.112 0.000 2.507 178 K HA 0.592 4.913 4.320 0.001 0.000 0.252 178 K C -1.026 175.573 176.600 -0.002 0.000 0.943 178 K CA -0.637 55.691 56.287 0.068 0.000 0.808 178 K CB 2.264 34.798 32.500 0.057 0.000 1.142 178 K HN 0.555 nan 8.250 nan 0.000 0.426 179 T N 2.791 117.308 114.554 -0.062 0.000 2.887 179 T HA 0.545 4.895 4.350 0.001 0.000 0.288 179 T C -0.252 174.264 174.700 -0.307 0.000 1.021 179 T CA -0.649 61.307 62.100 -0.239 0.000 1.000 179 T CB 1.159 69.725 68.868 -0.503 0.000 1.034 179 T HN 0.342 nan 8.240 nan 0.000 0.467 180 I N 2.657 123.053 120.570 -0.289 0.000 2.406 180 I HA 0.400 4.570 4.170 0.001 0.000 0.290 180 I C -1.210 174.801 176.117 -0.176 0.000 0.999 180 I CA -0.962 60.219 61.300 -0.198 0.000 1.124 180 I CB 1.220 39.176 38.000 -0.073 0.000 1.289 180 I HN 0.597 nan 8.210 nan 0.000 0.441 181 Y N 5.221 125.592 120.300 0.118 0.000 2.335 181 Y HA 0.556 5.106 4.550 0.001 0.000 0.338 181 Y C 0.047 176.114 175.900 0.277 0.000 0.977 181 Y CA -0.749 57.535 58.100 0.307 0.000 1.114 181 Y CB 1.324 39.976 38.460 0.319 0.000 1.182 181 Y HN 0.346 nan 8.280 nan 0.000 0.463 182 R N 2.355 123.163 120.500 0.514 0.000 2.412 182 R HA 0.648 4.988 4.340 0.001 0.000 0.304 182 R C -0.599 175.890 176.300 0.315 0.000 1.066 182 R CA -0.818 55.492 56.100 0.350 0.000 0.923 182 R CB 1.484 31.900 30.300 0.193 0.000 1.156 182 R HN 0.799 nan 8.270 nan 0.000 0.513 183 A N 2.300 125.231 122.820 0.185 0.000 2.498 183 A HA 0.078 4.398 4.320 0.001 0.000 0.239 183 A C 0.601 178.158 177.584 -0.046 0.000 1.068 183 A CA 0.020 51.997 52.037 -0.100 0.000 0.766 183 A CB 0.366 19.049 19.000 -0.529 0.000 1.003 183 A HN 0.761 nan 8.150 nan 0.000 0.497 184 K N 0.450 120.808 120.400 -0.071 0.000 2.487 184 K HA 0.028 4.348 4.320 0.001 0.000 0.192 184 K C 0.300 176.858 176.600 -0.070 0.000 1.027 184 K CA 0.818 57.073 56.287 -0.053 0.000 1.054 184 K CB -0.125 32.343 32.500 -0.054 0.000 0.824 184 K HN 0.785 nan 8.250 nan 0.000 0.510 185 K N -1.535 118.800 120.400 -0.108 0.000 2.533 185 K HA 0.532 4.852 4.320 0.001 0.000 0.284 185 K C -1.406 175.121 176.600 -0.121 0.000 1.025 185 K CA -1.049 55.182 56.287 -0.094 0.000 0.900 185 K CB 1.155 33.602 32.500 -0.088 0.000 1.519 185 K HN -0.153 nan 8.250 nan 0.000 0.432 186 A N 0.985 123.750 122.820 -0.092 0.000 2.488 186 A HA 0.458 4.778 4.320 0.001 0.000 0.249 186 A C 0.234 177.738 177.584 -0.133 0.000 1.083 186 A CA -0.081 51.900 52.037 -0.093 0.000 0.768 186 A CB -0.229 18.736 19.000 -0.058 0.000 1.017 186 A HN 0.818 nan 8.150 nan 0.000 0.496 187 V N 0.408 120.221 119.914 -0.168 0.000 3.141 187 V HA 0.661 4.781 4.120 0.001 0.000 0.312 187 V C -0.105 175.917 176.094 -0.120 0.000 1.157 187 V CA -1.252 60.936 62.300 -0.188 0.000 1.041 187 V CB 1.561 33.178 31.823 -0.344 0.000 1.071 187 V HN 0.940 nan 8.190 nan 0.000 0.441 188 K N 1.745 122.082 120.400 -0.105 0.000 2.379 188 K HA 0.437 4.757 4.320 0.001 0.000 0.284 188 K C -0.724 175.845 176.600 -0.053 0.000 1.044 188 K CA -0.367 55.879 56.287 -0.069 0.000 0.974 188 K CB 0.274 32.735 32.500 -0.066 0.000 0.962 188 K HN 0.726 nan 8.250 nan 0.000 0.474 189 L N 7.460 128.667 121.223 -0.026 0.000 2.349 189 L HA 0.350 4.691 4.340 0.001 0.000 0.275 189 L C -1.642 175.203 176.870 -0.042 0.000 1.115 189 L CA -2.036 52.799 54.840 -0.007 0.000 0.820 189 L CB 0.833 42.880 42.059 -0.021 0.000 1.135 189 L HN 0.677 nan 8.230 nan 0.000 0.445 190 P HA 0.177 nan 4.420 nan 0.000 0.278 190 P C -0.948 176.326 177.300 -0.043 0.000 1.258 190 P CA -0.550 62.520 63.100 -0.050 0.000 0.811 190 P CB 1.258 32.928 31.700 -0.050 0.000 1.063 191 D N -0.513 119.883 120.400 -0.008 0.000 2.411 191 D HA 0.136 4.777 4.640 0.001 0.000 0.251 191 D C -0.160 176.187 176.300 0.079 0.000 1.201 191 D CA -0.298 53.699 54.000 -0.004 0.000 0.996 191 D CB 0.002 40.843 40.800 0.069 0.000 1.101 191 D HN 0.191 nan 8.370 nan 0.000 0.504 192 Y N 1.333 121.662 120.300 0.049 0.000 2.895 192 Y HA 0.075 4.625 4.550 0.001 0.000 0.334 192 Y C 1.094 176.963 175.900 -0.053 0.000 1.261 192 Y CA 0.784 58.861 58.100 -0.038 0.000 1.560 192 Y CB -0.001 38.394 38.460 -0.108 0.000 1.253 192 Y HN 0.285 nan 8.280 nan 0.000 0.582 193 H N 0.157 119.115 119.070 -0.187 0.000 2.905 193 H HA 0.541 5.097 4.556 0.001 0.000 0.280 193 H C -1.959 173.047 175.328 -0.536 0.000 1.445 193 H CA -1.510 54.349 56.048 -0.315 0.000 1.165 193 H CB 0.840 30.557 29.762 -0.075 0.000 1.857 193 H HN 0.425 nan 8.280 nan 0.000 0.567 194 F N -0.288 119.684 119.950 0.035 0.000 2.561 194 F HA 0.560 5.087 4.527 0.001 0.000 0.321 194 F C -0.171 175.571 175.800 -0.096 0.000 1.065 194 F CA -0.982 56.978 58.000 -0.068 0.000 0.934 194 F CB 2.416 41.388 39.000 -0.046 0.000 1.215 194 F HN 0.268 nan 8.300 nan 0.000 0.471 195 V N 1.821 121.746 119.914 0.018 0.000 2.443 195 V HA 0.313 4.434 4.120 0.001 0.000 0.293 195 V C -1.055 174.846 176.094 -0.322 0.000 1.021 195 V CA -0.886 61.288 62.300 -0.210 0.000 0.848 195 V CB 1.573 33.202 31.823 -0.324 0.000 0.998 195 V HN 0.560 nan 8.190 nan 0.000 0.424 196 D N 3.535 123.765 120.400 -0.283 0.000 2.277 196 D HA 0.366 5.006 4.640 0.001 0.000 0.249 196 D C -0.175 175.939 176.300 -0.311 0.000 1.134 196 D CA 0.032 53.897 54.000 -0.225 0.000 0.863 196 D CB 0.651 41.375 40.800 -0.127 0.000 1.143 196 D HN 0.476 nan 8.370 nan 0.000 0.458 197 H N 2.030 121.050 119.070 -0.083 0.000 2.529 197 H HA 0.541 5.098 4.556 0.001 0.000 0.348 197 H C 0.151 175.467 175.328 -0.021 0.000 1.152 197 H CA -0.436 55.572 56.048 -0.067 0.000 1.202 197 H CB 1.810 31.515 29.762 -0.096 0.000 1.562 197 H HN 0.178 nan 8.280 nan 0.000 0.515 198 R N 1.824 122.405 120.500 0.135 0.000 2.574 198 R HA 0.538 4.879 4.340 0.001 0.000 0.288 198 R C -0.932 175.441 176.300 0.122 0.000 1.004 198 R CA -0.666 55.515 56.100 0.134 0.000 0.895 198 R CB 2.626 33.000 30.300 0.123 0.000 1.191 198 R HN 0.496 nan 8.270 nan 0.000 0.444 199 I N 1.045 121.709 120.570 0.157 0.000 2.619 199 I HA 0.395 4.565 4.170 0.001 0.000 0.292 199 I C -1.295 174.965 176.117 0.239 0.000 1.100 199 I CA -0.436 60.964 61.300 0.167 0.000 1.043 199 I CB 2.220 40.304 38.000 0.140 0.000 1.239 199 I HN 0.707 nan 8.210 nan 0.000 0.420 200 E N 6.922 127.275 120.200 0.255 0.000 2.331 200 E HA 0.430 4.780 4.350 0.001 0.000 0.275 200 E C -1.519 175.230 176.600 0.249 0.000 0.895 200 E CA -0.752 55.798 56.400 0.250 0.000 0.753 200 E CB 2.184 32.026 29.700 0.235 0.000 1.216 200 E HN 0.568 nan 8.360 nan 0.000 0.434 201 I N 6.040 126.747 120.570 0.229 0.000 2.363 201 I HA 0.042 4.213 4.170 0.001 0.000 0.292 201 I C 1.227 177.442 176.117 0.164 0.000 1.075 201 I CA 0.008 61.435 61.300 0.212 0.000 1.333 201 I CB 0.568 38.711 38.000 0.238 0.000 1.415 201 I HN 0.634 nan 8.210 nan 0.000 0.502 202 L N 6.078 127.377 121.223 0.125 0.000 2.179 202 L HA -0.020 4.320 4.340 0.001 0.000 0.208 202 L C 0.212 177.089 176.870 0.012 0.000 1.096 202 L CA 0.819 55.696 54.840 0.061 0.000 0.779 202 L CB -0.346 41.735 42.059 0.036 0.000 0.922 202 L HN 0.793 nan 8.230 nan 0.000 0.443 203 N N -1.507 117.193 118.700 0.000 0.000 2.859 203 N HA 0.448 5.188 4.740 0.001 0.000 0.250 203 N C -0.924 174.522 175.510 -0.107 0.000 1.341 203 N CA -0.957 52.026 53.050 -0.110 0.000 0.881 203 N CB 1.101 39.510 38.487 -0.129 0.000 1.516 203 N HN 0.111 nan 8.380 nan 0.000 0.503 204 H N -2.907 116.006 119.070 -0.262 0.000 3.068 204 H HA 0.460 5.017 4.556 0.001 0.000 0.342 204 H C -1.819 173.276 175.328 -0.389 0.000 1.284 204 H CA -1.052 54.742 56.048 -0.423 0.000 1.181 204 H CB 0.812 30.082 29.762 -0.820 0.000 1.898 204 H HN 0.699 nan 8.280 nan 0.000 0.540 205 D N 0.531 120.788 120.400 -0.239 0.000 2.433 205 D HA 0.065 4.706 4.640 0.001 0.000 0.255 205 D C 1.244 177.468 176.300 -0.126 0.000 1.226 205 D CA -0.399 53.489 54.000 -0.187 0.000 1.015 205 D CB 1.246 41.974 40.800 -0.119 0.000 1.091 205 D HN 0.464 nan 8.370 nan 0.000 0.527 206 K N -0.400 119.953 120.400 -0.079 0.000 2.032 206 K HA -0.148 4.172 4.320 0.001 0.000 0.209 206 K C 0.637 177.256 176.600 0.032 0.000 1.048 206 K CA 1.795 58.073 56.287 -0.015 0.000 0.927 206 K CB -0.828 31.665 32.500 -0.011 0.000 0.712 206 K HN 0.545 nan 8.250 nan 0.000 0.441 207 D N -1.388 119.030 120.400 0.030 0.000 2.388 207 D HA 0.215 4.855 4.640 0.001 0.000 0.221 207 D C -0.509 175.897 176.300 0.176 0.000 1.133 207 D CA -0.186 53.880 54.000 0.109 0.000 0.831 207 D CB -0.104 40.719 40.800 0.038 0.000 0.962 207 D HN 0.488 nan 8.370 nan 0.000 0.502 208 Y N -0.360 119.884 120.300 -0.094 0.000 4.490 208 Y HA -0.313 4.237 4.550 0.001 0.000 0.233 208 Y C 1.443 177.257 175.900 -0.143 0.000 1.101 208 Y CA 0.098 58.070 58.100 -0.214 0.000 2.010 208 Y CB -2.128 36.131 38.460 -0.335 0.000 1.622 208 Y HN 0.134 nan 8.280 nan 0.000 0.675 209 N N 0.557 119.272 118.700 0.025 0.000 2.223 209 N HA -0.074 4.666 4.740 0.001 0.000 0.185 209 N C 0.330 175.845 175.510 0.009 0.000 1.016 209 N CA 1.437 54.511 53.050 0.040 0.000 0.863 209 N CB 0.053 38.555 38.487 0.026 0.000 0.983 209 N HN 0.331 nan 8.380 nan 0.000 0.429 210 K N 0.242 120.609 120.400 -0.056 0.000 2.413 210 K HA 0.525 4.846 4.320 0.001 0.000 0.257 210 K C -1.105 175.411 176.600 -0.140 0.000 0.946 210 K CA -0.369 55.873 56.287 -0.075 0.000 0.823 210 K CB 2.834 35.296 32.500 -0.064 0.000 1.109 210 K HN -0.290 nan 8.250 nan 0.000 0.427 211 V N 1.793 121.619 119.914 -0.147 0.000 2.841 211 V HA 0.512 4.632 4.120 0.001 0.000 0.310 211 V C -0.756 175.289 176.094 -0.080 0.000 1.090 211 V CA -0.835 61.358 62.300 -0.179 0.000 0.930 211 V CB 2.545 34.118 31.823 -0.416 0.000 1.014 211 V HN 0.766 nan 8.190 nan 0.000 0.425 212 T N 3.427 117.962 114.554 -0.032 0.000 2.792 212 T HA 0.627 4.977 4.350 0.001 0.000 0.280 212 T C -0.506 174.246 174.700 0.086 0.000 0.990 212 T CA -0.345 61.765 62.100 0.016 0.000 0.960 212 T CB 1.606 70.480 68.868 0.010 0.000 0.939 212 T HN 0.361 nan 8.240 nan 0.000 0.439 213 V N 3.942 123.928 119.914 0.121 0.000 2.547 213 V HA 0.514 4.635 4.120 0.001 0.000 0.299 213 V C -1.062 175.157 176.094 0.208 0.000 1.040 213 V CA -0.865 61.551 62.300 0.194 0.000 0.913 213 V CB 1.487 33.455 31.823 0.243 0.000 0.992 213 V HN 0.835 nan 8.190 nan 0.000 0.449 214 Y N 3.545 123.901 120.300 0.092 0.000 2.409 214 Y HA 0.647 5.198 4.550 0.001 0.000 0.343 214 Y C -0.343 175.606 175.900 0.082 0.000 0.973 214 Y CA -0.590 57.547 58.100 0.061 0.000 1.064 214 Y CB 1.599 40.089 38.460 0.050 0.000 1.207 214 Y HN 0.704 nan 8.280 nan 0.000 0.452 215 E N 3.667 123.460 120.200 -0.679 0.000 2.314 215 E HA 0.566 4.916 4.350 0.001 0.000 0.272 215 E C -1.714 174.527 176.600 -0.599 0.000 0.884 215 E CA -0.657 55.482 56.400 -0.434 0.000 0.753 215 E CB 1.797 31.402 29.700 -0.157 0.000 1.213 215 E HN 0.712 nan 8.360 nan 0.000 0.432 216 S N 1.636 117.160 115.700 -0.294 0.000 2.568 216 S HA 0.930 5.400 4.470 0.001 0.000 0.293 216 S C -0.941 173.621 174.600 -0.063 0.000 1.089 216 S CA -0.702 57.402 58.200 -0.159 0.000 0.945 216 S CB 1.935 65.103 63.200 -0.053 0.000 1.077 216 S HN 0.612 nan 8.310 nan 0.000 0.485 217 A N 1.192 123.971 122.820 -0.069 0.000 2.459 217 A HA 0.759 5.079 4.320 0.001 0.000 0.296 217 A C -0.770 176.731 177.584 -0.139 0.000 1.039 217 A CA -0.617 51.330 52.037 -0.150 0.000 0.698 217 A CB 1.348 20.253 19.000 -0.158 0.000 1.261 217 A HN 2.053 nan 8.150 nan 0.000 0.405 218 V N -0.414 119.386 119.914 -0.190 0.000 2.623 218 V HA 0.924 5.045 4.120 0.001 0.000 0.304 218 V C 0.107 176.063 176.094 -0.231 0.000 1.054 218 V CA -0.321 61.881 62.300 -0.164 0.000 0.882 218 V CB 0.912 32.682 31.823 -0.087 0.000 1.002 218 V HN 1.964 nan 8.190 nan 0.000 0.424 219 A N 5.408 128.018 122.820 -0.350 0.000 2.302 219 A HA 1.004 5.324 4.320 0.001 0.000 0.285 219 A C 0.232 177.708 177.584 -0.179 0.000 1.105 219 A CA -0.559 51.247 52.037 -0.385 0.000 0.816 219 A CB 0.890 19.236 19.000 -1.089 0.000 1.067 219 A HN 1.359 nan 8.150 nan 0.000 0.489 220 R N 1.268 121.759 120.500 -0.014 0.000 2.710 220 R HA 0.421 4.761 4.340 0.001 0.000 0.270 220 R C -1.050 175.356 176.300 0.175 0.000 1.021 220 R CA -1.014 55.122 56.100 0.059 0.000 0.889 220 R CB 0.704 31.041 30.300 0.061 0.000 1.243 220 R HN 0.560 nan 8.270 nan 0.000 0.464 221 N N 0.000 118.787 118.700 0.145 0.000 1.763 221 N HA 0.000 4.740 4.740 0.001 0.000 0.220 221 N CA 0.000 53.155 53.050 0.174 0.000 0.885 221 N CB 0.000 38.552 38.487 0.109 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667