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 3id6_1_C DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKXX XXXXXKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.983 176.117 -0.224 0.000 1.063 5 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 5 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 6 T N 3.619 117.891 114.554 -0.469 0.000 2.886 6 T HA 0.646 4.996 4.350 0.001 0.000 0.330 6 T C -1.137 173.055 174.700 -0.846 0.000 1.488 6 T CA -0.575 61.059 62.100 -0.777 0.000 1.054 6 T CB 2.910 71.540 68.868 -0.396 0.000 1.348 6 T HN 0.316 nan 8.240 nan 0.000 0.489 7 V N 2.173 121.414 119.914 -1.120 0.000 2.588 7 V HA 0.776 4.896 4.120 0.001 0.000 0.304 7 V C -0.594 175.298 176.094 -0.336 0.000 1.042 7 V CA -0.771 61.120 62.300 -0.682 0.000 0.877 7 V CB 2.009 33.312 31.823 -0.868 0.000 0.996 7 V HN 0.793 nan 8.190 nan 0.000 0.425 8 K N 3.087 123.416 120.400 -0.119 0.000 2.378 8 K HA 0.587 4.908 4.320 0.001 0.000 0.252 8 K C -0.553 176.144 176.600 0.162 0.000 0.931 8 K CA -0.630 55.673 56.287 0.028 0.000 0.794 8 K CB 1.907 34.403 32.500 -0.005 0.000 1.181 8 K HN 0.632 nan 8.250 nan 0.000 0.425 9 Q N 2.050 121.958 119.800 0.180 0.000 2.300 9 Q HA 0.125 4.465 4.340 0.001 0.000 0.280 9 Q C -0.257 175.713 176.000 -0.049 0.000 1.033 9 Q CA 0.400 56.219 55.803 0.026 0.000 0.903 9 Q CB 0.621 29.388 28.738 0.049 0.000 1.195 9 Q HN 0.793 nan 8.270 nan 0.000 0.386 10 T N 1.111 115.589 114.554 -0.127 0.000 2.994 10 T HA 0.246 4.597 4.350 0.001 0.000 0.322 10 T C 0.726 175.382 174.700 -0.073 0.000 1.199 10 T CA 0.106 62.156 62.100 -0.083 0.000 0.945 10 T CB 0.140 68.964 68.868 -0.074 0.000 1.754 10 T HN 0.626 nan 8.240 nan 0.000 0.571 11 N N -0.242 118.424 118.700 -0.057 0.000 2.331 11 N HA 0.128 4.869 4.740 0.001 0.000 0.180 11 N C 0.219 175.704 175.510 -0.040 0.000 1.019 11 N CA 0.761 53.786 53.050 -0.041 0.000 0.881 11 N CB -0.696 37.772 38.487 -0.031 0.000 0.972 11 N HN 0.510 nan 8.380 nan 0.000 0.435 12 M N 0.644 120.214 119.600 -0.050 0.000 2.300 12 M HA 0.143 4.623 4.480 0.001 0.000 0.348 12 M C 0.145 176.399 176.300 -0.077 0.000 1.151 12 M CA -0.436 54.843 55.300 -0.036 0.000 1.046 12 M CB 1.944 34.543 32.600 -0.002 0.000 1.647 12 M HN -0.003 nan 8.290 nan 0.000 0.451 13 E N 2.604 122.776 120.200 -0.046 0.000 2.502 13 E HA -0.136 4.214 4.350 0.001 0.000 0.261 13 E C -0.030 176.525 176.600 -0.075 0.000 0.974 13 E CA 0.354 56.722 56.400 -0.053 0.000 0.936 13 E CB 0.288 29.986 29.700 -0.002 0.000 0.926 13 E HN 0.689 nan 8.360 nan 0.000 0.459 14 N N 1.858 120.480 118.700 -0.131 0.000 2.678 14 N HA -0.229 4.511 4.740 0.001 0.000 0.250 14 N C -0.885 174.542 175.510 -0.139 0.000 1.136 14 N CA 1.347 54.354 53.050 -0.072 0.000 0.757 14 N CB -1.142 37.401 38.487 0.094 0.000 1.135 14 N HN 0.438 nan 8.380 nan 0.000 0.565 15 I N 0.513 120.888 120.570 -0.326 0.000 2.406 15 I HA 0.337 4.508 4.170 0.001 0.000 0.290 15 I C -0.096 175.805 176.117 -0.360 0.000 0.999 15 I CA -0.719 60.505 61.300 -0.128 0.000 1.124 15 I CB 0.941 38.991 38.000 0.084 0.000 1.289 15 I HN -0.145 nan 8.210 nan 0.000 0.441 16 Y N 3.368 123.744 120.300 0.127 0.000 2.659 16 Y HA 0.553 5.103 4.550 0.000 0.000 0.333 16 Y C -0.068 175.844 175.900 0.020 0.000 1.064 16 Y CA -0.894 57.228 58.100 0.037 0.000 1.141 16 Y CB 1.527 39.966 38.460 -0.035 0.000 1.316 16 Y HN 0.404 nan 8.280 nan 0.000 0.509 17 E N 0.480 120.755 120.200 0.125 0.000 2.272 17 E HA 0.449 4.800 4.350 0.001 0.000 0.269 17 E C -1.605 174.972 176.600 -0.038 0.000 0.877 17 E CA -0.697 55.747 56.400 0.073 0.000 0.755 17 E CB 1.815 31.558 29.700 0.072 0.000 1.192 17 E HN 0.592 nan 8.360 nan 0.000 0.422 18 C N 2.236 121.498 119.300 -0.064 0.000 2.401 18 C HA 0.348 4.808 4.460 0.001 0.000 0.365 18 C C 0.470 175.290 174.990 -0.284 0.000 1.250 18 C CA -0.769 58.049 59.018 -0.334 0.000 2.131 18 C CB 0.372 27.768 27.740 -0.573 0.000 2.445 18 C HN 0.634 nan 8.230 nan 0.000 0.550 19 E N 1.682 121.632 120.200 -0.416 0.000 2.191 19 E HA 0.506 4.856 4.350 0.001 0.000 0.278 19 E C -1.591 174.687 176.600 -0.537 0.000 0.972 19 E CA -0.180 56.003 56.400 -0.362 0.000 0.804 19 E CB 0.866 30.442 29.700 -0.205 0.000 1.110 19 E HN 0.613 nan 8.360 nan 0.000 0.394 20 F N 2.371 122.198 119.950 -0.205 0.000 2.556 20 F HA 0.224 4.751 4.527 0.001 0.000 0.327 20 F C 1.947 177.672 175.800 -0.124 0.000 1.059 20 F CA -0.808 57.111 58.000 -0.135 0.000 0.953 20 F CB 1.290 40.223 39.000 -0.111 0.000 1.227 20 F HN 0.500 nan 8.300 nan 0.000 0.478 21 N N 0.733 119.538 118.700 0.174 0.000 2.192 21 N HA -0.237 4.503 4.740 0.001 0.000 0.188 21 N C 0.550 176.082 175.510 0.036 0.000 1.013 21 N CA 2.027 55.121 53.050 0.074 0.000 0.863 21 N CB -0.697 37.837 38.487 0.079 0.000 0.990 21 N HN 0.728 nan 8.380 nan 0.000 0.430 22 D N -1.402 119.022 120.400 0.041 0.000 2.348 22 D HA 0.213 4.853 4.640 0.001 0.000 0.211 22 D C 1.139 177.421 176.300 -0.030 0.000 0.998 22 D CA 0.549 54.544 54.000 -0.008 0.000 0.873 22 D CB -0.034 40.743 40.800 -0.038 0.000 0.925 22 D HN 0.346 nan 8.370 nan 0.000 0.524 23 G N 0.140 108.908 108.800 -0.053 0.000 2.131 23 G HA2 -0.204 3.756 3.960 0.001 0.000 0.201 23 G HA3 -0.204 3.756 3.960 0.001 0.000 0.201 23 G C 0.166 174.926 174.900 -0.233 0.000 1.000 23 G CA 0.132 45.151 45.100 -0.135 0.000 0.680 23 G HN 0.783 nan 8.290 nan 0.000 0.514 24 S N -0.670 114.915 115.700 -0.191 0.000 2.607 24 S HA 0.876 5.346 4.470 0.001 0.000 0.303 24 S C -0.501 173.974 174.600 -0.207 0.000 1.086 24 S CA -1.010 57.096 58.200 -0.156 0.000 0.995 24 S CB 2.051 65.249 63.200 -0.004 0.000 1.084 24 S HN 0.493 nan 8.310 nan 0.000 0.507 25 F N 0.542 120.599 119.950 0.178 0.000 2.443 25 F HA 0.720 5.247 4.527 0.000 0.000 0.335 25 F C 0.626 176.546 175.800 0.199 0.000 1.104 25 F CA -0.777 57.322 58.000 0.165 0.000 1.013 25 F CB 1.797 40.847 39.000 0.085 0.000 1.136 25 F HN 0.532 nan 8.300 nan 0.000 0.470 26 R N 2.200 122.943 120.500 0.406 0.000 2.686 26 R HA 0.591 4.931 4.340 0.001 0.000 0.283 26 R C -1.114 175.331 176.300 0.243 0.000 0.978 26 R CA -0.611 55.683 56.100 0.324 0.000 0.897 26 R CB 1.565 32.123 30.300 0.431 0.000 1.192 26 R HN 0.684 nan 8.270 nan 0.000 0.457 27 L N 1.531 122.861 121.223 0.179 0.000 2.476 27 L HA 0.430 4.771 4.340 0.001 0.000 0.255 27 L C -0.359 176.698 176.870 0.313 0.000 1.218 27 L CA -0.306 54.648 54.840 0.190 0.000 0.819 27 L CB 1.244 43.345 42.059 0.070 0.000 1.119 27 L HN 0.654 nan 8.230 nan 0.000 0.485 28 C N 0.629 120.164 119.300 0.391 0.000 3.146 28 C HA 0.485 4.945 4.460 0.001 0.000 0.405 28 C C -0.272 174.989 174.990 0.452 0.000 1.012 28 C CA -0.500 58.745 59.018 0.377 0.000 1.217 28 C CB 0.942 28.825 27.740 0.239 0.000 1.599 28 C HN 0.914 nan 8.230 nan 0.000 0.567 29 T N 2.151 116.950 114.554 0.407 0.000 2.887 29 T HA 0.597 4.947 4.350 0.001 0.000 0.288 29 T C -0.380 174.521 174.700 0.336 0.000 1.021 29 T CA -0.690 61.631 62.100 0.369 0.000 1.000 29 T CB 1.412 70.363 68.868 0.138 0.000 1.034 29 T HN 0.965 nan 8.240 nan 0.000 0.467 30 R N 2.051 122.718 120.500 0.278 0.000 2.449 30 R HA 0.093 4.434 4.340 0.001 0.000 0.296 30 R C -0.009 176.232 176.300 -0.099 0.000 1.047 30 R CA -0.139 55.911 56.100 -0.083 0.000 1.018 30 R CB 0.001 30.234 30.300 -0.113 0.000 0.962 30 R HN 0.818 nan 8.270 nan 0.000 0.428 31 N N 3.832 122.428 118.700 -0.173 0.000 2.431 31 N HA -0.058 4.682 4.740 0.001 0.000 0.265 31 N C 0.989 176.425 175.510 -0.124 0.000 1.184 31 N CA -0.415 52.559 53.050 -0.126 0.000 0.943 31 N CB 0.643 39.066 38.487 -0.107 0.000 1.080 31 N HN 0.544 nan 8.380 nan 0.000 0.477 32 L N 4.904 126.060 121.223 -0.111 0.000 2.291 32 L HA 0.078 4.418 4.340 0.001 0.000 0.214 32 L C -0.184 176.624 176.870 -0.104 0.000 1.120 32 L CA 1.112 55.890 54.840 -0.104 0.000 0.799 32 L CB 0.439 42.433 42.059 -0.109 0.000 0.925 32 L HN 0.363 nan 8.230 nan 0.000 0.446 33 V N 1.261 121.117 119.914 -0.097 0.000 2.289 33 V HA 0.355 4.475 4.120 0.001 0.000 0.272 33 V C -2.252 173.836 176.094 -0.009 0.000 1.026 33 V CA -1.675 60.576 62.300 -0.082 0.000 0.807 33 V CB 0.560 32.301 31.823 -0.137 0.000 1.044 33 V HN 0.053 nan 8.190 nan 0.000 0.443 34 P HA 0.156 nan 4.420 nan 0.000 0.266 34 P C 0.535 177.895 177.300 0.101 0.000 1.193 34 P CA 0.652 63.758 63.100 0.011 0.000 0.770 34 P CB 0.321 32.013 31.700 -0.014 0.000 0.836 35 N N -1.269 117.462 118.700 0.052 0.000 2.951 35 N HA -0.221 4.519 4.740 0.001 0.000 0.218 35 N C -0.514 174.969 175.510 -0.046 0.000 0.858 35 N CA 1.361 54.418 53.050 0.012 0.000 1.050 35 N CB -2.168 36.324 38.487 0.008 0.000 1.012 35 N HN 0.321 nan 8.380 nan 0.000 0.611 36 F N 2.068 121.978 119.950 -0.067 0.000 2.391 36 F HA 0.334 4.861 4.527 0.000 0.000 0.359 36 F C 1.175 176.924 175.800 -0.085 0.000 1.122 36 F CA -0.706 57.252 58.000 -0.070 0.000 1.120 36 F CB 0.663 39.620 39.000 -0.072 0.000 1.142 36 F HN -0.037 nan 8.300 nan 0.000 0.483 37 N N 2.023 120.718 118.700 -0.009 0.000 2.371 37 N HA 0.199 4.939 4.740 0.001 0.000 0.243 37 N C 0.298 175.800 175.510 -0.013 0.000 1.287 37 N CA -0.200 52.819 53.050 -0.051 0.000 0.911 37 N CB 1.154 39.587 38.487 -0.090 0.000 1.142 37 N HN 0.415 nan 8.380 nan 0.000 0.451 38 V N 0.895 120.758 119.914 -0.085 0.000 2.950 38 V HA 0.026 4.146 4.120 0.001 0.000 0.231 38 V C 0.045 176.187 176.094 0.080 0.000 1.205 38 V CA 0.624 62.923 62.300 -0.002 0.000 1.239 38 V CB -0.292 31.548 31.823 0.028 0.000 1.050 38 V HN 0.845 nan 8.190 nan 0.000 0.498 39 Y N -0.515 119.795 120.300 0.016 0.000 2.696 39 Y HA 0.737 5.287 4.550 0.001 0.000 0.255 39 Y C 0.918 176.844 175.900 0.043 0.000 1.103 39 Y CA -0.135 57.985 58.100 0.033 0.000 1.126 39 Y CB 0.566 39.056 38.460 0.050 0.000 1.197 39 Y HN 0.245 nan 8.280 nan 0.000 0.574 40 G N 0.378 109.114 108.800 -0.107 0.000 2.195 40 G HA2 -0.333 3.628 3.960 0.001 0.000 0.246 40 G HA3 -0.333 3.628 3.960 0.001 0.000 0.246 40 G C -0.019 174.795 174.900 -0.144 0.000 0.984 40 G CA 0.127 45.183 45.100 -0.074 0.000 0.633 40 G HN 0.597 nan 8.290 nan 0.000 0.525 41 E N 0.792 120.769 120.200 -0.372 0.000 2.418 41 E HA 0.453 4.804 4.350 0.001 0.000 0.261 41 E C 0.668 177.187 176.600 -0.135 0.000 1.070 41 E CA -0.041 56.186 56.400 -0.288 0.000 0.931 41 E CB 0.319 29.676 29.700 -0.571 0.000 0.954 41 E HN 0.836 nan 8.360 nan 0.000 0.439 42 R N 1.920 122.404 120.500 -0.026 0.000 2.441 42 R HA 0.341 4.681 4.340 0.001 0.000 0.284 42 R C -0.807 175.521 176.300 0.047 0.000 1.070 42 R CA -0.513 55.597 56.100 0.016 0.000 1.047 42 R CB 0.523 30.853 30.300 0.051 0.000 1.016 42 R HN 0.582 nan 8.270 nan 0.000 0.477 43 L N 5.366 126.611 121.223 0.037 0.000 2.275 43 L HA 0.458 4.799 4.340 0.001 0.000 0.288 43 L C -0.080 176.847 176.870 0.095 0.000 1.046 43 L CA -0.911 53.961 54.840 0.054 0.000 0.805 43 L CB 1.108 43.174 42.059 0.012 0.000 1.193 43 L HN 0.628 nan 8.230 nan 0.000 0.426 44 I N 0.561 121.216 120.570 0.142 0.000 2.509 44 I HA 0.492 4.663 4.170 0.001 0.000 0.293 44 I C -0.586 175.650 176.117 0.199 0.000 1.020 44 I CA -0.914 60.483 61.300 0.162 0.000 1.088 44 I CB 2.124 40.218 38.000 0.158 0.000 1.267 44 I HN 0.500 nan 8.210 nan 0.000 0.430 45 K N 5.297 125.794 120.400 0.162 0.000 2.334 45 K HA 0.364 4.684 4.320 0.001 0.000 0.265 45 K C -1.901 174.830 176.600 0.218 0.000 1.039 45 K CA -0.554 55.828 56.287 0.158 0.000 0.920 45 K CB 1.474 34.022 32.500 0.080 0.000 1.160 45 K HN 0.635 nan 8.250 nan 0.000 0.451 46 Y N 1.910 122.288 120.300 0.129 0.000 2.338 46 Y HA 0.097 4.647 4.550 0.001 0.000 0.333 46 Y C -0.125 175.829 175.900 0.091 0.000 0.968 46 Y CA -0.611 57.534 58.100 0.074 0.000 1.123 46 Y CB 0.956 39.412 38.460 -0.006 0.000 1.165 46 Y HN 0.737 nan 8.280 nan 0.000 0.452 47 E N 4.428 124.353 120.200 -0.459 0.000 2.210 47 E HA -0.283 4.067 4.350 0.001 0.000 0.201 47 E C 1.076 177.593 176.600 -0.137 0.000 1.339 47 E CA 0.941 57.119 56.400 -0.371 0.000 0.699 47 E CB -1.286 28.102 29.700 -0.521 0.000 1.126 47 E HN 1.234 nan 8.360 nan 0.000 0.355 48 G N -1.555 107.192 108.800 -0.088 0.000 2.245 48 G HA2 -0.378 3.582 3.960 0.001 0.000 0.264 48 G HA3 -0.378 3.582 3.960 0.001 0.000 0.264 48 G C 0.414 175.279 174.900 -0.057 0.000 0.985 48 G CA 0.373 45.438 45.100 -0.059 0.000 0.625 48 G HN 0.422 nan 8.290 nan 0.000 0.536 49 V N 0.626 120.513 119.914 -0.045 0.000 2.547 49 V HA 0.622 4.742 4.120 0.001 0.000 0.299 49 V C 0.266 176.245 176.094 -0.192 0.000 1.040 49 V CA -0.780 61.422 62.300 -0.162 0.000 0.913 49 V CB 1.941 33.606 31.823 -0.265 0.000 0.992 49 V HN 0.361 nan 8.190 nan 0.000 0.449 50 E N 2.416 122.436 120.200 -0.300 0.000 2.156 50 E HA 0.482 4.832 4.350 0.001 0.000 0.279 50 E C -1.840 174.543 176.600 -0.363 0.000 0.965 50 E CA -0.475 55.812 56.400 -0.189 0.000 0.789 50 E CB 1.089 30.731 29.700 -0.096 0.000 1.098 50 E HN 0.631 nan 8.360 nan 0.000 0.397 51 Y N 2.011 122.303 120.300 -0.013 0.000 2.429 51 Y HA 0.410 4.960 4.550 0.000 0.000 0.342 51 Y C 0.109 176.030 175.900 0.034 0.000 1.004 51 Y CA -0.984 57.115 58.100 -0.002 0.000 1.075 51 Y CB 1.548 40.000 38.460 -0.013 0.000 1.214 51 Y HN 0.304 nan 8.280 nan 0.000 0.455 52 R N 1.717 122.333 120.500 0.193 0.000 2.265 52 R HA 0.197 4.537 4.340 0.001 0.000 0.319 52 R C -0.346 176.125 176.300 0.285 0.000 1.006 52 R CA -0.788 55.407 56.100 0.160 0.000 0.880 52 R CB 1.283 31.607 30.300 0.041 0.000 1.077 52 R HN 0.712 nan 8.270 nan 0.000 0.454 53 E N 2.246 122.601 120.200 0.259 0.000 2.442 53 E HA -0.119 4.231 4.350 0.001 0.000 0.262 53 E C -0.922 175.937 176.600 0.432 0.000 1.004 53 E CA 0.078 56.666 56.400 0.313 0.000 0.928 53 E CB 0.588 30.438 29.700 0.250 0.000 0.937 53 E HN 0.410 nan 8.360 nan 0.000 0.446 54 W N 5.917 127.301 121.300 0.140 0.000 2.394 54 W HA 0.265 4.926 4.660 0.000 0.000 0.312 54 W C -0.813 175.713 176.519 0.012 0.000 0.981 54 W CA -1.474 55.831 57.345 -0.066 0.000 1.519 54 W CB -0.124 29.155 29.460 -0.301 0.000 1.304 54 W HN 0.429 nan 8.180 nan 0.000 0.412 55 N N 2.974 121.909 118.700 0.392 0.000 2.427 55 N HA 0.184 4.925 4.740 0.001 0.000 0.269 55 N C 1.166 176.711 175.510 0.058 0.000 1.235 55 N CA 0.779 53.977 53.050 0.246 0.000 0.934 55 N CB 1.333 40.024 38.487 0.341 0.000 1.121 55 N HN 0.394 nan 8.380 nan 0.000 0.480 56 A N 3.668 126.427 122.820 -0.101 0.000 2.121 56 A HA -0.056 4.264 4.320 0.001 0.000 0.218 56 A C 1.419 178.871 177.584 -0.220 0.000 1.154 56 A CA 0.825 52.625 52.037 -0.395 0.000 0.679 56 A CB -0.566 17.920 19.000 -0.857 0.000 0.795 56 A HN 0.721 nan 8.150 nan 0.000 0.458 57 F N -0.646 119.301 119.950 -0.005 0.000 2.456 57 F HA 0.060 4.587 4.527 0.000 0.000 0.298 57 F C 2.529 178.365 175.800 0.059 0.000 1.104 57 F CA 1.080 59.132 58.000 0.087 0.000 1.435 57 F CB 0.077 39.145 39.000 0.113 0.000 1.078 57 F HN 0.107 nan 8.300 nan 0.000 0.546 58 R N -1.477 119.147 120.500 0.206 0.000 2.206 58 R HA 0.141 4.481 4.340 0.001 0.000 0.198 58 R C 0.539 176.870 176.300 0.052 0.000 0.986 58 R CA 0.368 56.538 56.100 0.118 0.000 1.029 58 R CB 0.304 30.663 30.300 0.098 0.000 0.966 58 R HN 0.007 nan 8.270 nan 0.000 0.487 59 S N 0.408 116.121 115.700 0.022 0.000 2.456 59 S HA 0.234 4.705 4.470 0.001 0.000 0.316 59 S C 0.354 174.911 174.600 -0.073 0.000 1.089 59 S CA -0.648 57.566 58.200 0.023 0.000 1.101 59 S CB 1.575 64.865 63.200 0.150 0.000 0.995 59 S HN -0.034 nan 8.310 nan 0.000 0.468 60 K N 3.659 124.068 120.400 0.016 0.000 2.063 60 K HA 0.006 4.326 4.320 0.001 0.000 0.208 60 K C 1.767 178.343 176.600 -0.040 0.000 1.048 60 K CA 1.420 57.710 56.287 0.005 0.000 0.928 60 K CB -0.251 32.291 32.500 0.070 0.000 0.713 60 K HN 0.642 nan 8.250 nan 0.000 0.442 61 L N 0.118 121.359 121.223 0.031 0.000 2.017 61 L HA -0.204 4.137 4.340 0.001 0.000 0.208 61 L C 2.279 178.908 176.870 -0.400 0.000 1.073 61 L CA 1.440 56.277 54.840 -0.005 0.000 0.745 61 L CB -0.452 41.753 42.059 0.244 0.000 0.894 61 L HN 0.276 nan 8.230 nan 0.000 0.432 62 A N -0.127 122.139 122.820 -0.923 0.000 1.940 62 A HA -0.195 4.125 4.320 0.001 0.000 0.219 62 A C 2.280 179.410 177.584 -0.757 0.000 1.176 62 A CA 1.743 52.993 52.037 -1.311 0.000 0.631 62 A CB -1.370 16.527 19.000 -1.840 0.000 0.814 62 A HN 0.543 nan 8.150 nan 0.000 0.446 63 G N -0.377 108.070 108.800 -0.588 0.000 2.491 63 G HA2 -0.099 3.861 3.960 0.001 0.000 0.218 63 G HA3 -0.099 3.861 3.960 0.001 0.000 0.218 63 G C 1.798 176.532 174.900 -0.276 0.000 1.180 63 G CA 1.798 46.604 45.100 -0.489 0.000 0.774 63 G HN 0.892 nan 8.290 nan 0.000 0.562 64 A N 0.695 123.401 122.820 -0.188 0.000 1.902 64 A HA 0.007 4.327 4.320 0.001 0.000 0.217 64 A C 2.432 179.949 177.584 -0.110 0.000 1.181 64 A CA 1.469 53.447 52.037 -0.099 0.000 0.623 64 A CB -0.400 18.566 19.000 -0.057 0.000 0.818 64 A HN 0.405 nan 8.150 nan 0.000 0.443 65 I N -0.327 120.136 120.570 -0.178 0.000 2.151 65 I HA -0.294 3.876 4.170 0.001 0.000 0.243 65 I C 2.197 178.239 176.117 -0.126 0.000 1.080 65 I CA 1.395 62.605 61.300 -0.150 0.000 1.339 65 I CB -0.314 37.564 38.000 -0.203 0.000 1.039 65 I HN 0.279 nan 8.210 nan 0.000 0.409 66 L N -0.134 120.985 121.223 -0.173 0.000 2.395 66 L HA -0.075 4.265 4.340 0.001 0.000 0.218 66 L C 1.810 178.707 176.870 0.045 0.000 1.130 66 L CA 0.531 55.323 54.840 -0.080 0.000 0.826 66 L CB -0.345 41.618 42.059 -0.160 0.000 0.941 66 L HN 0.076 nan 8.230 nan 0.000 0.451 67 K N 0.504 120.926 120.400 0.037 0.000 2.444 67 K HA 0.215 4.535 4.320 0.001 0.000 0.193 67 K C 0.939 177.540 176.600 0.001 0.000 1.024 67 K CA 0.352 56.668 56.287 0.048 0.000 1.077 67 K CB -0.036 32.497 32.500 0.056 0.000 0.833 67 K HN 0.240 nan 8.250 nan 0.000 0.517 68 G N 1.446 110.235 108.800 -0.018 0.000 2.207 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 68 G C -0.420 174.467 174.900 -0.022 0.000 1.053 68 G CA -0.137 44.949 45.100 -0.023 0.000 0.764 68 G HN 0.243 nan 8.290 nan 0.000 0.495 69 L N 0.340 121.547 121.223 -0.026 0.000 2.615 69 L HA 0.414 4.754 4.340 0.001 0.000 0.271 69 L C 1.613 178.477 176.870 -0.010 0.000 1.183 69 L CA 0.814 55.645 54.840 -0.016 0.000 0.933 69 L CB 0.148 42.198 42.059 -0.014 0.000 1.199 69 L HN 0.306 nan 8.230 nan 0.000 0.487 70 K N 2.124 122.521 120.400 -0.005 0.000 1.965 70 K HA -0.043 4.278 4.320 0.001 0.000 0.214 70 K C 0.323 176.925 176.600 0.004 0.000 1.046 70 K CA 1.872 58.158 56.287 -0.003 0.000 0.944 70 K CB -0.170 32.330 32.500 0.000 0.000 0.726 70 K HN 0.843 nan 8.250 nan 0.000 0.441 71 T N -0.307 114.255 114.554 0.013 0.000 2.823 71 T HA 0.282 4.633 4.350 0.001 0.000 0.279 71 T C -0.652 174.068 174.700 0.033 0.000 0.998 71 T CA -1.094 61.019 62.100 0.021 0.000 0.994 71 T CB 1.570 70.453 68.868 0.025 0.000 0.960 71 T HN -0.062 nan 8.240 nan 0.000 0.448 72 N N 3.527 122.251 118.700 0.040 0.000 2.437 72 N HA 0.369 5.109 4.740 0.001 0.000 0.259 72 N C -1.499 174.053 175.510 0.071 0.000 0.983 72 N CA -2.513 50.574 53.050 0.062 0.000 0.937 72 N CB 1.552 40.082 38.487 0.072 0.000 1.122 72 N HN 0.390 nan 8.380 nan 0.000 0.499 73 P HA 0.085 nan 4.420 nan 0.000 0.237 73 P C -0.019 177.339 177.300 0.097 0.000 1.178 73 P CA 0.595 63.746 63.100 0.086 0.000 0.766 73 P CB 0.361 32.118 31.700 0.094 0.000 0.876 74 I N 2.104 122.741 120.570 0.111 0.000 2.269 74 I HA 0.206 4.376 4.170 0.001 0.000 0.293 74 I C 1.235 177.407 176.117 0.092 0.000 1.106 74 I CA -0.601 60.767 61.300 0.113 0.000 1.248 74 I CB 0.177 38.263 38.000 0.144 0.000 1.444 74 I HN -0.026 nan 8.210 nan 0.000 0.497 75 R N 4.765 125.309 120.500 0.074 0.000 3.151 75 R HA 0.544 4.885 4.340 0.001 0.000 0.231 75 R C -0.466 175.865 176.300 0.052 0.000 1.511 75 R CA -1.148 54.986 56.100 0.057 0.000 1.047 75 R CB 0.819 31.148 30.300 0.048 0.000 1.565 75 R HN 0.158 nan 8.270 nan 0.000 0.513 76 K N -0.077 120.350 120.400 0.045 0.000 2.416 76 K HA 0.142 4.462 4.320 0.001 0.000 0.283 76 K C 0.259 176.884 176.600 0.042 0.000 1.037 76 K CA 1.369 57.681 56.287 0.042 0.000 0.995 76 K CB 0.213 32.737 32.500 0.040 0.000 0.938 76 K HN 0.848 nan 8.250 nan 0.000 0.475 77 G N 2.659 111.483 108.800 0.040 0.000 2.176 77 G HA2 -0.234 3.726 3.960 0.001 0.000 0.253 77 G HA3 -0.234 3.726 3.960 0.001 0.000 0.253 77 G C 0.129 175.061 174.900 0.054 0.000 0.979 77 G CA 0.289 45.414 45.100 0.043 0.000 0.641 77 G HN 0.653 nan 8.290 nan 0.000 0.530 78 T N 1.739 116.328 114.554 0.059 0.000 2.916 78 T HA 0.399 4.750 4.350 0.001 0.000 0.303 78 T C 0.531 175.281 174.700 0.084 0.000 1.025 78 T CA 0.375 62.520 62.100 0.074 0.000 1.142 78 T CB 0.904 69.821 68.868 0.081 0.000 0.947 78 T HN 0.326 nan 8.240 nan 0.000 0.544 79 K N 2.475 122.937 120.400 0.103 0.000 2.234 79 K HA 0.539 4.860 4.320 0.001 0.000 0.277 79 K C -0.390 176.307 176.600 0.160 0.000 1.038 79 K CA -0.678 55.690 56.287 0.136 0.000 0.888 79 K CB 1.433 34.027 32.500 0.157 0.000 1.091 79 K HN 0.432 nan 8.250 nan 0.000 0.467 80 V N 3.179 123.201 119.914 0.180 0.000 2.735 80 V HA 0.506 4.626 4.120 0.001 0.000 0.310 80 V C -1.236 175.008 176.094 0.249 0.000 1.061 80 V CA -1.003 61.413 62.300 0.194 0.000 0.913 80 V CB 1.736 33.664 31.823 0.176 0.000 1.005 80 V HN 0.740 nan 8.190 nan 0.000 0.428 81 L N 6.030 127.378 121.223 0.208 0.000 2.280 81 L HA 0.542 4.882 4.340 0.001 0.000 0.287 81 L C -1.592 175.402 176.870 0.207 0.000 1.023 81 L CA -0.753 54.193 54.840 0.177 0.000 0.819 81 L CB 1.324 43.426 42.059 0.071 0.000 1.212 81 L HN 0.961 nan 8.230 nan 0.000 0.420 82 Y N 6.041 126.395 120.300 0.091 0.000 2.402 82 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 82 Y C -0.753 175.191 175.900 0.073 0.000 0.960 82 Y CA -0.851 57.315 58.100 0.110 0.000 1.228 82 Y CB 0.959 39.433 38.460 0.024 0.000 1.120 82 Y HN 0.447 nan 8.280 nan 0.000 0.491 83 L N 6.136 127.505 121.223 0.243 0.000 2.264 83 L HA 0.536 4.876 4.340 0.001 0.000 0.289 83 L C 0.755 177.788 176.870 0.272 0.000 1.044 83 L CA -0.311 54.646 54.840 0.195 0.000 0.807 83 L CB 1.248 43.361 42.059 0.091 0.000 1.192 83 L HN 0.994 nan 8.230 nan 0.000 0.425 84 G N 2.161 111.121 108.800 0.266 0.000 2.270 84 G HA2 -0.186 3.775 3.960 0.001 0.000 0.224 84 G HA3 -0.186 3.775 3.960 0.001 0.000 0.224 84 G C 0.803 175.904 174.900 0.335 0.000 1.079 84 G CA 0.072 45.335 45.100 0.273 0.000 0.807 84 G HN 0.868 nan 8.290 nan 0.000 0.492 85 A N -0.631 122.279 122.820 0.151 0.000 2.024 85 A HA 0.469 4.789 4.320 0.001 0.000 0.220 85 A C 2.502 179.988 177.584 -0.163 0.000 1.164 85 A CA 2.316 54.208 52.037 -0.242 0.000 0.643 85 A CB -0.479 18.364 19.000 -0.262 0.000 0.806 85 A HN 2.823 nan 8.150 nan 0.000 0.451 86 A N -1.570 121.237 122.820 -0.022 0.000 5.813 86 A HA -0.263 4.058 4.320 0.001 0.000 0.291 86 A C 1.756 179.310 177.584 -0.050 0.000 1.970 86 A CA 2.406 54.436 52.037 -0.012 0.000 0.717 86 A CB -1.967 17.038 19.000 0.009 0.000 1.222 86 A HN 1.833 nan 8.150 nan 0.000 0.377 87 S N -0.677 114.996 115.700 -0.045 0.000 2.522 87 S HA 0.421 4.892 4.470 0.001 0.000 0.227 87 S C 2.062 176.622 174.600 -0.067 0.000 0.986 87 S CA 1.319 59.494 58.200 -0.042 0.000 0.929 87 S CB 0.287 63.477 63.200 -0.017 0.000 0.769 87 S HN 2.775 nan 8.310 nan 0.000 0.529 88 G N -0.053 108.678 108.800 -0.115 0.000 2.192 88 G HA2 -0.232 3.729 3.960 0.001 0.000 0.193 88 G HA3 -0.232 3.729 3.960 0.001 0.000 0.193 88 G C 0.690 175.507 174.900 -0.138 0.000 0.999 88 G CA 0.247 45.258 45.100 -0.148 0.000 0.659 88 G HN 0.364 nan 8.290 nan 0.000 0.503 89 T N 0.746 115.196 114.554 -0.174 0.000 2.565 89 T HA -0.222 4.128 4.350 0.001 0.000 0.265 89 T C 2.635 177.304 174.700 -0.053 0.000 1.082 89 T CA 3.648 65.556 62.100 -0.321 0.000 1.173 89 T CB -0.472 68.102 68.868 -0.491 0.000 0.864 89 T HN 0.999 nan 8.240 nan 0.000 0.425 90 T N 0.944 115.499 114.554 0.002 0.000 3.009 90 T HA 0.021 4.372 4.350 0.001 0.000 0.258 90 T C 2.020 176.729 174.700 0.015 0.000 1.063 90 T CA 0.836 63.035 62.100 0.166 0.000 1.139 90 T CB -0.519 68.513 68.868 0.273 0.000 0.890 90 T HN 0.415 nan 8.240 nan 0.000 0.471 91 I N 2.887 123.316 120.570 -0.235 0.000 2.394 91 I HA -0.023 4.147 4.170 0.001 0.000 0.251 91 I C 2.761 178.765 176.117 -0.189 0.000 1.136 91 I CA 1.317 62.453 61.300 -0.273 0.000 1.425 91 I CB -1.195 36.535 38.000 -0.451 0.000 1.079 91 I HN 0.340 nan 8.210 nan 0.000 0.425 92 S N 0.579 116.162 115.700 -0.196 0.000 2.383 92 S HA -0.264 4.206 4.470 0.001 0.000 0.229 92 S C 2.082 176.477 174.600 -0.342 0.000 1.030 92 S CA 1.470 59.526 58.200 -0.241 0.000 1.002 92 S CB -1.005 62.065 63.200 -0.216 0.000 0.829 92 S HN 0.559 nan 8.310 nan 0.000 0.467 93 H N 1.003 119.902 119.070 -0.286 0.000 2.395 93 H HA 0.044 4.600 4.556 0.000 0.000 0.299 93 H C 2.684 177.779 175.328 -0.389 0.000 1.070 93 H CA 1.641 57.371 56.048 -0.530 0.000 1.356 93 H CB -0.554 28.462 29.762 -1.244 0.000 1.401 93 H HN 0.531 nan 8.280 nan 0.000 0.524 94 V N -0.273 119.569 119.914 -0.120 0.000 2.407 94 V HA -0.200 3.920 4.120 0.001 0.000 0.248 94 V C 2.566 178.624 176.094 -0.060 0.000 1.055 94 V CA 2.265 64.538 62.300 -0.045 0.000 1.049 94 V CB -0.659 31.187 31.823 0.038 0.000 0.662 94 V HN 0.313 nan 8.190 nan 0.000 0.455 95 S N 0.261 115.901 115.700 -0.101 0.000 2.400 95 S HA -0.266 4.204 4.470 0.001 0.000 0.232 95 S C 1.711 176.251 174.600 -0.100 0.000 1.025 95 S CA 2.029 60.164 58.200 -0.108 0.000 0.993 95 S CB -0.795 62.316 63.200 -0.148 0.000 0.808 95 S HN 0.780 nan 8.310 nan 0.000 0.478 96 D N 1.192 121.520 120.400 -0.120 0.000 2.084 96 D HA -0.006 4.635 4.640 0.001 0.000 0.196 96 D C 1.927 178.212 176.300 -0.026 0.000 0.985 96 D CA 1.368 55.317 54.000 -0.085 0.000 0.826 96 D CB -0.452 40.287 40.800 -0.102 0.000 0.978 96 D HN 0.486 nan 8.370 nan 0.000 0.456 97 I N 0.827 121.384 120.570 -0.023 0.000 2.142 97 I HA -0.218 3.952 4.170 0.001 0.000 0.240 97 I C 2.538 178.670 176.117 0.025 0.000 1.078 97 I CA 0.705 62.019 61.300 0.022 0.000 1.343 97 I CB -0.191 37.826 38.000 0.028 0.000 1.046 97 I HN -0.057 nan 8.210 nan 0.000 0.405 98 I N 0.021 120.598 120.570 0.013 0.000 2.236 98 I HA -0.307 3.864 4.170 0.001 0.000 0.249 98 I C 0.990 177.113 176.117 0.011 0.000 1.102 98 I CA 1.132 62.442 61.300 0.017 0.000 1.365 98 I CB -0.328 37.676 38.000 0.005 0.000 1.051 98 I HN 0.414 nan 8.210 nan 0.000 0.420 99 E N -1.598 118.599 120.200 -0.005 0.000 7.835 99 E HA -0.294 4.056 4.350 0.001 0.000 0.160 99 E C 0.692 177.280 176.600 -0.019 0.000 1.465 99 E CA 0.664 57.057 56.400 -0.012 0.000 2.539 99 E CB -0.916 28.787 29.700 0.006 0.000 1.573 99 E HN 0.222 nan 8.360 nan 0.000 0.447 100 L N 0.314 121.524 121.223 -0.021 0.000 2.141 100 L HA -0.104 4.236 4.340 0.001 0.000 0.209 100 L C 2.174 179.044 176.870 0.000 0.000 1.094 100 L CA 1.362 56.188 54.840 -0.024 0.000 0.763 100 L CB -0.384 41.657 42.059 -0.030 0.000 0.908 100 L HN 0.385 nan 8.230 nan 0.000 0.437 101 N N -0.687 118.019 118.700 0.011 0.000 2.494 101 N HA -0.032 4.709 4.740 0.001 0.000 0.182 101 N C 0.913 176.445 175.510 0.036 0.000 1.076 101 N CA 0.066 53.132 53.050 0.026 0.000 0.908 101 N CB 0.187 38.689 38.487 0.025 0.000 0.967 101 N HN 0.239 nan 8.380 nan 0.000 0.449 102 G N 0.504 109.322 108.800 0.031 0.000 2.537 102 G HA2 0.420 4.380 3.960 0.001 0.000 0.273 102 G HA3 0.420 4.380 3.960 0.001 0.000 0.273 102 G C -0.646 174.276 174.900 0.036 0.000 1.189 102 G CA -0.155 44.968 45.100 0.038 0.000 0.881 102 G HN 0.034 nan 8.290 nan 0.000 0.535 103 K N -0.651 119.769 120.400 0.033 0.000 2.468 103 K HA 0.623 4.943 4.320 0.001 0.000 0.252 103 K C -0.646 175.912 176.600 -0.071 0.000 0.932 103 K CA -0.339 55.943 56.287 -0.009 0.000 0.794 103 K CB 2.410 34.857 32.500 -0.088 0.000 1.241 103 K HN 0.649 nan 8.250 nan 0.000 0.428 104 A N 3.077 125.843 122.820 -0.091 0.000 2.273 104 A HA 0.509 4.830 4.320 0.001 0.000 0.315 104 A C -1.394 176.123 177.584 -0.110 0.000 1.256 104 A CA -0.530 51.476 52.037 -0.052 0.000 0.851 104 A CB 0.063 19.049 19.000 -0.023 0.000 1.172 104 A HN 0.668 nan 8.150 nan 0.000 0.508 105 Y N 1.493 121.862 120.300 0.114 0.000 2.383 105 Y HA 0.464 5.014 4.550 0.000 0.000 0.344 105 Y C 1.176 177.085 175.900 0.014 0.000 0.986 105 Y CA -0.011 58.125 58.100 0.059 0.000 1.175 105 Y CB 1.629 40.046 38.460 -0.071 0.000 1.152 105 Y HN 0.710 nan 8.280 nan 0.000 0.511 106 G N 3.218 112.071 108.800 0.089 0.000 2.415 106 G HA2 0.497 4.458 3.960 0.001 0.000 0.317 106 G HA3 0.497 4.458 3.960 0.001 0.000 0.317 106 G C -1.164 173.714 174.900 -0.037 0.000 1.152 106 G CA -0.482 44.620 45.100 0.005 0.000 0.956 106 G HN 0.459 nan 8.290 nan 0.000 0.458 107 V N 2.360 122.243 119.914 -0.052 0.000 2.439 107 V HA 0.573 4.694 4.120 0.001 0.000 0.282 107 V C -0.185 175.903 176.094 -0.010 0.000 1.039 107 V CA -0.470 61.748 62.300 -0.138 0.000 0.913 107 V CB 1.412 33.015 31.823 -0.366 0.000 0.983 107 V HN 0.825 nan 8.190 nan 0.000 0.460 108 E N 2.848 123.061 120.200 0.021 0.000 2.343 108 E HA 0.392 4.742 4.350 0.001 0.000 0.278 108 E C -0.598 176.114 176.600 0.187 0.000 0.910 108 E CA -0.575 55.884 56.400 0.098 0.000 0.757 108 E CB 1.568 31.300 29.700 0.053 0.000 1.218 108 E HN 0.311 nan 8.360 nan 0.000 0.435 109 F N 2.240 122.210 119.950 0.033 0.000 2.374 109 F HA 0.337 4.864 4.527 -0.000 0.000 0.291 109 F C 0.863 176.686 175.800 0.038 0.000 1.084 109 F CA 0.633 58.662 58.000 0.049 0.000 1.413 109 F CB 0.273 39.313 39.000 0.067 0.000 1.099 109 F HN 0.361 nan 8.300 nan 0.000 0.534 110 S N 1.842 117.569 115.700 0.046 0.000 2.439 110 S HA 0.243 4.713 4.470 0.001 0.000 0.282 110 S C -1.633 172.934 174.600 -0.054 0.000 1.170 110 S CA -1.429 56.724 58.200 -0.078 0.000 1.054 110 S CB 0.881 64.076 63.200 -0.009 0.000 0.956 110 S HN -0.093 nan 8.310 nan 0.000 0.490 111 P HA -0.191 nan 4.420 nan 0.000 0.215 111 P C 1.578 178.859 177.300 -0.033 0.000 1.163 111 P CA 1.135 64.203 63.100 -0.054 0.000 0.894 111 P CB 0.031 31.690 31.700 -0.068 0.000 0.791 112 R N -0.175 120.306 120.500 -0.032 0.000 2.083 112 R HA -0.135 4.205 4.340 0.001 0.000 0.237 112 R C 1.937 178.231 176.300 -0.010 0.000 1.137 112 R CA 1.822 57.912 56.100 -0.017 0.000 0.951 112 R CB -0.993 29.299 30.300 -0.014 0.000 0.851 112 R HN 0.015 nan 8.270 nan 0.000 0.434 113 V N 0.277 120.187 119.914 -0.006 0.000 2.307 113 V HA -0.196 3.924 4.120 0.001 0.000 0.245 113 V C 2.412 178.501 176.094 -0.007 0.000 1.045 113 V CA 1.555 63.855 62.300 -0.000 0.000 1.024 113 V CB -0.160 31.671 31.823 0.013 0.000 0.651 113 V HN 0.226 nan 8.190 nan 0.000 0.449 114 V N -0.104 119.806 119.914 -0.007 0.000 2.380 114 V HA -0.336 3.784 4.120 0.001 0.000 0.251 114 V C 2.582 178.665 176.094 -0.017 0.000 1.063 114 V CA 2.495 64.788 62.300 -0.012 0.000 1.055 114 V CB -0.768 31.052 31.823 -0.004 0.000 0.657 114 V HN 0.489 nan 8.190 nan 0.000 0.455 115 R N -0.344 120.147 120.500 -0.014 0.000 2.139 115 R HA -0.216 4.124 4.340 0.001 0.000 0.243 115 R C 2.196 178.487 176.300 -0.015 0.000 1.145 115 R CA 1.976 58.068 56.100 -0.014 0.000 0.976 115 R CB -0.107 30.186 30.300 -0.011 0.000 0.866 115 R HN 0.645 nan 8.270 nan 0.000 0.449 116 E N -0.292 119.900 120.200 -0.013 0.000 2.230 116 E HA -0.128 4.222 4.350 0.001 0.000 0.192 116 E C 1.705 178.290 176.600 -0.025 0.000 0.987 116 E CA 0.373 56.767 56.400 -0.011 0.000 0.841 116 E CB 0.051 29.750 29.700 -0.002 0.000 0.783 116 E HN 0.168 nan 8.360 nan 0.000 0.481 117 L N 1.026 122.227 121.223 -0.037 0.000 2.265 117 L HA -0.118 4.222 4.340 0.001 0.000 0.215 117 L C 1.776 178.607 176.870 -0.065 0.000 1.117 117 L CA 1.274 56.078 54.840 -0.061 0.000 0.782 117 L CB -0.100 41.919 42.059 -0.068 0.000 0.914 117 L HN 0.120 nan 8.230 nan 0.000 0.441 118 L N -1.485 119.709 121.223 -0.049 0.000 2.056 118 L HA -0.221 4.119 4.340 0.001 0.000 0.207 118 L C 2.449 179.284 176.870 -0.059 0.000 1.078 118 L CA 1.209 56.018 54.840 -0.052 0.000 0.749 118 L CB -0.480 41.557 42.059 -0.036 0.000 0.901 118 L HN 0.289 nan 8.230 nan 0.000 0.433 119 L N -0.916 120.281 121.223 -0.043 0.000 2.042 119 L HA -0.226 4.114 4.340 0.001 0.000 0.210 119 L C 2.493 179.330 176.870 -0.056 0.000 1.076 119 L CA 1.036 55.854 54.840 -0.037 0.000 0.749 119 L CB -0.607 41.446 42.059 -0.010 0.000 0.893 119 L HN 0.112 nan 8.230 nan 0.000 0.432 120 V N -0.083 119.793 119.914 -0.062 0.000 2.307 120 V HA -0.249 3.872 4.120 0.001 0.000 0.245 120 V C 2.696 178.713 176.094 -0.129 0.000 1.045 120 V CA 1.836 64.085 62.300 -0.085 0.000 1.024 120 V CB -1.007 30.764 31.823 -0.086 0.000 0.651 120 V HN 0.473 nan 8.190 nan 0.000 0.449 121 A N -1.101 121.636 122.820 -0.138 0.000 2.014 121 A HA -0.225 4.096 4.320 0.001 0.000 0.218 121 A C 2.201 179.672 177.584 -0.189 0.000 1.163 121 A CA 1.581 53.509 52.037 -0.181 0.000 0.652 121 A CB -0.462 18.435 19.000 -0.172 0.000 0.808 121 A HN 0.588 nan 8.150 nan 0.000 0.449 122 Q N -0.966 118.746 119.800 -0.147 0.000 2.096 122 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 122 Q C 2.028 177.923 176.000 -0.175 0.000 0.982 122 Q CA 1.268 56.986 55.803 -0.143 0.000 0.850 122 Q CB -0.038 28.636 28.738 -0.107 0.000 0.901 122 Q HN 0.337 nan 8.270 nan 0.000 0.422 123 R N 0.029 120.414 120.500 -0.192 0.000 2.297 123 R HA 0.134 4.474 4.340 0.001 0.000 0.197 123 R C -0.075 176.087 176.300 -0.230 0.000 0.943 123 R CA 0.339 56.291 56.100 -0.245 0.000 1.038 123 R CB 0.390 30.504 30.300 -0.310 0.000 0.957 123 R HN 0.060 nan 8.270 nan 0.000 0.484 124 R N 0.245 120.613 120.500 -0.219 0.000 2.352 124 R HA 0.241 4.582 4.340 0.001 0.000 0.304 124 R C -1.991 174.144 176.300 -0.276 0.000 1.104 124 R CA -1.618 54.347 56.100 -0.224 0.000 0.991 124 R CB 1.542 31.717 30.300 -0.210 0.000 1.140 124 R HN -0.149 nan 8.270 nan 0.000 0.540 125 P HA -0.125 nan 4.420 nan 0.000 0.228 125 P C 0.204 177.251 177.300 -0.421 0.000 1.151 125 P CA 0.907 63.824 63.100 -0.305 0.000 0.770 125 P CB 0.237 31.823 31.700 -0.190 0.000 0.786 126 N N -0.837 117.657 118.700 -0.342 0.000 2.270 126 N HA 0.039 4.780 4.740 0.001 0.000 0.198 126 N C -0.057 175.224 175.510 -0.380 0.000 1.117 126 N CA -0.040 52.834 53.050 -0.293 0.000 0.845 126 N CB -0.455 37.961 38.487 -0.118 0.000 0.980 126 N HN 0.126 nan 8.380 nan 0.000 0.486 127 I N 0.866 121.121 120.570 -0.527 0.000 2.339 127 I HA 0.307 4.478 4.170 0.001 0.000 0.290 127 I C -0.935 174.826 176.117 -0.594 0.000 0.994 127 I CA -0.862 60.194 61.300 -0.407 0.000 1.191 127 I CB 0.788 38.624 38.000 -0.273 0.000 1.343 127 I HN -0.182 nan 8.210 nan 0.000 0.458 128 F N 7.849 127.674 119.950 -0.208 0.000 2.359 128 F HA 0.381 4.908 4.527 0.000 0.000 0.369 128 F C -2.138 173.625 175.800 -0.062 0.000 1.084 128 F CA -2.369 55.556 58.000 -0.126 0.000 1.096 128 F CB 0.847 39.763 39.000 -0.139 0.000 1.335 128 F HN 0.221 nan 8.300 nan 0.000 0.457 129 P HA 0.406 nan 4.420 nan 0.000 0.284 129 P C -0.997 176.324 177.300 0.035 0.000 1.253 129 P CA -0.317 62.787 63.100 0.007 0.000 0.800 129 P CB 2.023 33.700 31.700 -0.037 0.000 0.961 130 L N 3.142 124.367 121.223 0.003 0.000 2.439 130 L HA 0.351 4.691 4.340 0.001 0.000 0.270 130 L C -0.084 176.786 176.870 0.001 0.000 0.972 130 L CA -1.073 53.767 54.840 0.000 0.000 0.836 130 L CB 2.124 44.155 42.059 -0.047 0.000 1.255 130 L HN 0.220 nan 8.230 nan 0.000 0.404 131 L N 4.149 125.393 121.223 0.035 0.000 2.407 131 L HA 0.722 5.062 4.340 0.001 0.000 0.282 131 L C 0.019 176.956 176.870 0.113 0.000 1.110 131 L CA 0.603 55.483 54.840 0.067 0.000 0.863 131 L CB 0.163 42.254 42.059 0.052 0.000 1.207 131 L HN 0.756 nan 8.230 nan 0.000 0.454 132 A N 3.771 126.686 122.820 0.160 0.000 2.599 132 A HA 0.430 4.750 4.320 0.001 0.000 0.294 132 A C -1.609 176.150 177.584 0.291 0.000 1.055 132 A CA -0.801 51.379 52.037 0.239 0.000 0.683 132 A CB 0.822 19.974 19.000 0.254 0.000 1.278 132 A HN 0.520 nan 8.150 nan 0.000 0.412 133 D N 1.457 122.046 120.400 0.316 0.000 2.312 133 D HA 0.495 5.136 4.640 0.001 0.000 0.252 133 D C 1.189 177.597 176.300 0.180 0.000 1.150 133 D CA 0.545 54.576 54.000 0.053 0.000 0.870 133 D CB 1.691 42.502 40.800 0.018 0.000 1.153 133 D HN 0.679 nan 8.370 nan 0.000 0.457 134 A N 4.902 127.748 122.820 0.044 0.000 2.172 134 A HA -0.105 4.216 4.320 0.001 0.000 0.216 134 A C 2.042 179.669 177.584 0.071 0.000 1.154 134 A CA 0.730 52.851 52.037 0.139 0.000 0.701 134 A CB -0.190 18.846 19.000 0.059 0.000 0.789 134 A HN 0.654 nan 8.150 nan 0.000 0.465 135 R N -1.749 118.712 120.500 -0.064 0.000 2.189 135 R HA -0.004 4.336 4.340 0.001 0.000 0.218 135 R C -0.624 175.383 176.300 -0.487 0.000 1.074 135 R CA 0.693 56.614 56.100 -0.298 0.000 0.991 135 R CB -0.053 29.945 30.300 -0.503 0.000 0.883 135 R HN 0.513 nan 8.270 nan 0.000 0.457 136 F N 0.471 120.451 119.950 0.049 0.000 2.449 136 F HA 0.308 4.835 4.527 -0.000 0.000 0.344 136 F C -1.612 174.030 175.800 -0.264 0.000 1.180 136 F CA -2.463 55.522 58.000 -0.025 0.000 1.209 136 F CB 1.602 40.606 39.000 0.007 0.000 1.440 136 F HN -0.144 nan 8.300 nan 0.000 0.526 137 P HA -0.194 nan 4.420 nan 0.000 0.223 137 P C 0.888 177.552 177.300 -1.059 0.000 1.144 137 P CA 1.253 63.709 63.100 -1.074 0.000 0.783 137 P CB 0.310 31.289 31.700 -1.202 0.000 0.771 138 Q N 0.168 119.580 119.800 -0.647 0.000 2.364 138 Q HA -0.057 4.284 4.340 0.001 0.000 0.207 138 Q C 2.075 177.962 176.000 -0.189 0.000 0.970 138 Q CA 1.562 57.172 55.803 -0.323 0.000 0.888 138 Q CB -0.661 28.036 28.738 -0.068 0.000 0.951 138 Q HN 0.378 nan 8.270 nan 0.000 0.469 139 S N -1.039 114.547 115.700 -0.190 0.000 2.575 139 S HA 0.005 4.475 4.470 0.001 0.000 0.215 139 S C 0.797 175.441 174.600 0.073 0.000 0.966 139 S CA -0.168 58.022 58.200 -0.017 0.000 0.911 139 S CB -0.094 63.161 63.200 0.092 0.000 0.780 139 S HN 0.600 nan 8.310 nan 0.000 0.514 140 Y N -1.636 118.674 120.300 0.016 0.000 2.666 140 Y HA 0.528 5.078 4.550 0.000 0.000 0.260 140 Y C 1.355 177.244 175.900 -0.017 0.000 1.089 140 Y CA -1.086 57.005 58.100 -0.014 0.000 1.246 140 Y CB -0.088 38.343 38.460 -0.048 0.000 1.353 140 Y HN 0.049 nan 8.280 nan 0.000 0.558 141 K N 1.250 121.610 120.400 -0.066 0.000 2.160 141 K HA -0.139 4.182 4.320 0.001 0.000 0.206 141 K C 1.102 177.748 176.600 0.077 0.000 1.047 141 K CA 1.726 58.074 56.287 0.102 0.000 0.930 141 K CB -0.127 32.375 32.500 0.004 0.000 0.720 141 K HN 0.340 nan 8.250 nan 0.000 0.450 142 S N -0.199 115.526 115.700 0.041 0.000 2.607 142 S HA 0.009 4.479 4.470 0.001 0.000 0.224 142 S C 1.243 175.856 174.600 0.022 0.000 0.969 142 S CA 0.314 58.534 58.200 0.034 0.000 0.927 142 S CB 0.496 63.715 63.200 0.032 0.000 0.772 142 S HN 0.124 nan 8.310 nan 0.000 0.533 143 V N 0.087 120.006 119.914 0.009 0.000 3.103 143 V HA 0.120 4.240 4.120 0.001 0.000 0.229 143 V C 1.321 177.326 176.094 -0.148 0.000 1.304 143 V CA 0.502 62.791 62.300 -0.019 0.000 1.298 143 V CB -0.033 31.814 31.823 0.039 0.000 1.093 143 V HN 0.406 nan 8.190 nan 0.000 0.489 144 V N -0.532 119.213 119.914 -0.281 0.000 4.037 144 V HA 0.405 4.525 4.120 0.001 0.000 0.263 144 V C 0.047 175.832 176.094 -0.516 0.000 0.880 144 V CA 0.126 61.972 62.300 -0.756 0.000 0.823 144 V CB 0.766 32.021 31.823 -0.948 0.000 1.171 144 V HN 0.552 nan 8.190 nan 0.000 0.378 145 E N -1.550 118.323 120.200 -0.544 0.000 2.409 145 E HA 0.296 4.646 4.350 0.001 0.000 0.280 145 E C -1.556 174.995 176.600 -0.081 0.000 1.079 145 E CA -0.975 55.294 56.400 -0.218 0.000 0.840 145 E CB 1.627 31.204 29.700 -0.204 0.000 1.309 145 E HN 0.779 nan 8.360 nan 0.000 0.447 146 N N 0.643 119.379 118.700 0.060 0.000 2.508 146 N HA 0.272 5.013 4.740 0.001 0.000 0.264 146 N C -0.451 175.122 175.510 0.104 0.000 1.216 146 N CA 0.055 53.181 53.050 0.127 0.000 0.943 146 N CB 1.269 39.827 38.487 0.118 0.000 1.113 146 N HN 0.345 nan 8.380 nan 0.000 0.447 147 V N -1.580 118.414 119.914 0.134 0.000 3.001 147 V HA 0.489 4.610 4.120 0.001 0.000 0.314 147 V C 0.460 176.633 176.094 0.132 0.000 1.099 147 V CA -0.715 61.668 62.300 0.137 0.000 0.989 147 V CB 2.268 34.181 31.823 0.149 0.000 1.040 147 V HN 0.476 nan 8.190 nan 0.000 0.434 148 D N 0.795 121.271 120.400 0.127 0.000 2.249 148 D HA 0.113 4.754 4.640 0.001 0.000 0.205 148 D C 0.267 176.643 176.300 0.127 0.000 0.962 148 D CA 1.399 55.469 54.000 0.117 0.000 0.860 148 D CB 1.007 41.869 40.800 0.104 0.000 0.955 148 D HN 0.410 nan 8.370 nan 0.000 0.505 149 V N 1.702 121.698 119.914 0.137 0.000 2.668 149 V HA 0.235 4.356 4.120 0.001 0.000 0.304 149 V C -0.484 175.698 176.094 0.147 0.000 1.071 149 V CA -0.682 61.703 62.300 0.141 0.000 0.894 149 V CB 3.123 35.032 31.823 0.145 0.000 1.008 149 V HN 0.001 nan 8.190 nan 0.000 0.425 150 L N 5.020 126.320 121.223 0.129 0.000 2.264 150 L HA 0.506 4.847 4.340 0.001 0.000 0.287 150 L C -1.119 175.784 176.870 0.055 0.000 1.039 150 L CA -0.526 54.377 54.840 0.106 0.000 0.829 150 L CB 0.719 42.834 42.059 0.093 0.000 1.211 150 L HN 0.756 nan 8.230 nan 0.000 0.427 151 Y N 4.466 124.715 120.300 -0.085 0.000 2.313 151 Y HA 0.452 5.002 4.550 0.001 0.000 0.332 151 Y C -0.548 175.177 175.900 -0.290 0.000 1.071 151 Y CA -0.305 57.649 58.100 -0.242 0.000 1.169 151 Y CB 1.288 39.471 38.460 -0.462 0.000 1.192 151 Y HN 0.220 nan 8.280 nan 0.000 0.487 152 V N 5.768 125.409 119.914 -0.456 0.000 2.524 152 V HA 0.250 4.370 4.120 0.001 0.000 0.297 152 V C -1.329 174.610 176.094 -0.258 0.000 1.035 152 V CA -0.783 61.380 62.300 -0.228 0.000 0.867 152 V CB 1.583 33.313 31.823 -0.154 0.000 1.004 152 V HN 0.723 nan 8.190 nan 0.000 0.426 153 D N 4.808 125.176 120.400 -0.053 0.000 2.405 153 D HA 0.525 5.166 4.640 0.001 0.000 0.264 153 D C -0.763 175.565 176.300 0.047 0.000 1.240 153 D CA -0.020 53.977 54.000 -0.005 0.000 0.893 153 D CB 0.675 41.557 40.800 0.135 0.000 1.198 153 D HN 0.467 nan 8.370 nan 0.000 0.514 154 I N 0.555 121.133 120.570 0.013 0.000 2.693 154 I HA 0.613 4.784 4.170 0.001 0.000 0.303 154 I C 0.595 176.735 176.117 0.039 0.000 1.025 154 I CA -1.450 59.873 61.300 0.039 0.000 1.086 154 I CB 2.264 40.282 38.000 0.030 0.000 1.268 154 I HN 0.267 nan 8.210 nan 0.000 0.440 155 A N 4.459 127.320 122.820 0.068 0.000 3.126 155 A HA 0.402 4.722 4.320 0.001 0.000 0.268 155 A C -0.244 177.385 177.584 0.076 0.000 1.605 155 A CA -0.315 51.779 52.037 0.096 0.000 1.305 155 A CB -0.542 18.527 19.000 0.116 0.000 1.160 155 A HN 0.572 nan 8.150 nan 0.000 0.609 156 Q N 0.298 120.128 119.800 0.051 0.000 2.365 156 Q HA 0.344 4.684 4.340 0.001 0.000 0.269 156 Q C -2.205 173.807 176.000 0.020 0.000 1.061 156 Q CA -2.251 53.570 55.803 0.030 0.000 0.816 156 Q CB 1.724 30.465 28.738 0.005 0.000 1.325 156 Q HN 0.182 nan 8.270 nan 0.000 0.446 157 P HA -0.121 nan 4.420 nan 0.000 0.221 157 P C -0.038 177.255 177.300 -0.011 0.000 1.145 157 P CA 1.268 64.370 63.100 0.003 0.000 0.795 157 P CB 0.347 32.048 31.700 0.001 0.000 0.775 158 D N -1.443 118.946 120.400 -0.019 0.000 3.010 158 D HA 0.055 4.695 4.640 0.001 0.000 0.347 158 D C 0.768 177.046 176.300 -0.037 0.000 1.340 158 D CA -0.323 53.658 54.000 -0.033 0.000 0.858 158 D CB -0.291 40.483 40.800 -0.043 0.000 1.111 158 D HN 0.066 nan 8.370 nan 0.000 0.482 159 Q N -0.248 119.533 119.800 -0.031 0.000 2.167 159 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 159 Q C 1.408 177.375 176.000 -0.054 0.000 0.970 159 Q CA 1.547 57.327 55.803 -0.037 0.000 0.855 159 Q CB 0.201 28.919 28.738 -0.033 0.000 0.911 159 Q HN 0.296 nan 8.270 nan 0.000 0.438 160 T N 1.191 115.709 114.554 -0.060 0.000 2.698 160 T HA -0.141 4.210 4.350 0.001 0.000 0.260 160 T C 1.219 175.877 174.700 -0.070 0.000 1.044 160 T CA 1.562 63.612 62.100 -0.083 0.000 1.149 160 T CB -0.443 68.378 68.868 -0.079 0.000 0.864 160 T HN 0.518 nan 8.240 nan 0.000 0.419 161 D N 1.504 121.876 120.400 -0.047 0.000 2.149 161 D HA -0.075 4.565 4.640 0.001 0.000 0.198 161 D C 1.903 178.208 176.300 0.008 0.000 0.990 161 D CA 0.792 54.777 54.000 -0.025 0.000 0.839 161 D CB -0.794 39.977 40.800 -0.048 0.000 0.948 161 D HN 0.368 nan 8.370 nan 0.000 0.460 162 I N 0.863 121.427 120.570 -0.009 0.000 2.163 162 I HA -0.306 3.864 4.170 0.001 0.000 0.243 162 I C 2.570 178.727 176.117 0.067 0.000 1.085 162 I CA 1.348 62.666 61.300 0.031 0.000 1.347 162 I CB -0.354 37.638 38.000 -0.013 0.000 1.044 162 I HN 0.115 nan 8.210 nan 0.000 0.408 163 A N 0.846 123.668 122.820 0.003 0.000 1.902 163 A HA -0.188 4.132 4.320 0.001 0.000 0.217 163 A C 2.273 179.859 177.584 0.003 0.000 1.181 163 A CA 1.549 53.572 52.037 -0.023 0.000 0.623 163 A CB -0.808 18.122 19.000 -0.117 0.000 0.818 163 A HN 0.384 nan 8.150 nan 0.000 0.443 164 I N -2.127 118.445 120.570 0.003 0.000 2.226 164 I HA -0.252 3.919 4.170 0.001 0.000 0.245 164 I C 2.450 178.684 176.117 0.195 0.000 1.100 164 I CA 1.505 62.860 61.300 0.092 0.000 1.374 164 I CB -0.361 37.696 38.000 0.096 0.000 1.057 164 I HN 0.480 nan 8.210 nan 0.000 0.413 165 Y N 1.976 122.304 120.300 0.045 0.000 2.128 165 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 165 Y C 2.432 178.439 175.900 0.177 0.000 1.154 165 Y CA 1.504 59.658 58.100 0.090 0.000 1.149 165 Y CB -0.650 37.838 38.460 0.046 0.000 0.976 165 Y HN 0.214 nan 8.280 nan 0.000 0.505 166 N N -0.012 118.777 118.700 0.148 0.000 2.120 166 N HA -0.195 4.546 4.740 0.001 0.000 0.188 166 N C 1.977 177.569 175.510 0.136 0.000 1.024 166 N CA 1.269 54.404 53.050 0.141 0.000 0.852 166 N CB -0.359 38.262 38.487 0.223 0.000 1.003 166 N HN 0.444 nan 8.380 nan 0.000 0.424 167 A N 2.674 125.541 122.820 0.078 0.000 1.873 167 A HA -0.226 4.094 4.320 0.001 0.000 0.218 167 A C 2.057 179.496 177.584 -0.242 0.000 1.193 167 A CA 2.025 54.027 52.037 -0.058 0.000 0.629 167 A CB -0.561 18.453 19.000 0.023 0.000 0.826 167 A HN 0.507 nan 8.150 nan 0.000 0.447 168 K N -1.942 118.353 120.400 -0.176 0.000 2.283 168 K HA -0.044 4.276 4.320 0.001 0.000 0.202 168 K C 1.578 177.984 176.600 -0.324 0.000 1.048 168 K CA 1.410 57.577 56.287 -0.200 0.000 0.948 168 K CB -0.409 32.038 32.500 -0.088 0.000 0.742 168 K HN 0.403 nan 8.250 nan 0.000 0.458 169 F N 0.284 119.944 119.950 -0.483 0.000 2.118 169 F HA 0.078 4.605 4.527 0.000 0.000 0.293 169 F C 1.643 177.011 175.800 -0.721 0.000 1.102 169 F CA 1.233 58.740 58.000 -0.821 0.000 1.247 169 F CB 0.039 38.117 39.000 -1.537 0.000 1.017 169 F HN -0.114 nan 8.300 nan 0.000 0.475 170 F N -1.978 118.026 119.950 0.089 0.000 2.711 170 F HA 0.246 4.773 4.527 0.000 0.000 0.296 170 F C 0.651 176.458 175.800 0.012 0.000 1.096 170 F CA -0.262 57.762 58.000 0.039 0.000 1.280 170 F CB 0.352 39.376 39.000 0.040 0.000 1.060 170 F HN -0.367 nan 8.300 nan 0.000 0.608 171 L N 2.541 123.834 121.223 0.116 0.000 2.360 171 L HA 0.176 4.516 4.340 0.001 0.000 0.276 171 L C 0.125 177.051 176.870 0.094 0.000 1.121 171 L CA -0.222 54.661 54.840 0.071 0.000 0.845 171 L CB 0.841 42.869 42.059 -0.052 0.000 1.143 171 L HN 0.036 nan 8.230 nan 0.000 0.452 172 K N 2.426 122.904 120.400 0.131 0.000 2.485 172 K HA 0.074 4.394 4.320 0.001 0.000 0.277 172 K C -0.411 176.311 176.600 0.203 0.000 0.990 172 K CA -0.431 55.939 56.287 0.137 0.000 0.994 172 K CB 0.739 33.303 32.500 0.106 0.000 0.906 172 K HN 0.341 nan 8.250 nan 0.000 0.488 173 V N 4.026 124.042 119.914 0.171 0.000 2.694 173 V HA -0.139 3.981 4.120 0.001 0.000 0.306 173 V C 0.717 176.845 176.094 0.058 0.000 1.054 173 V CA 0.846 63.201 62.300 0.090 0.000 1.161 173 V CB -0.240 31.566 31.823 -0.028 0.000 0.916 173 V HN 0.990 nan 8.190 nan 0.000 0.490 174 N N 1.412 120.127 118.700 0.025 0.000 2.782 174 N HA -0.155 4.585 4.740 0.001 0.000 0.251 174 N C 0.597 176.155 175.510 0.080 0.000 1.101 174 N CA 0.352 53.420 53.050 0.030 0.000 0.764 174 N CB -0.717 37.775 38.487 0.008 0.000 1.122 174 N HN 0.925 nan 8.380 nan 0.000 0.561 175 G N -0.439 108.440 108.800 0.130 0.000 2.557 175 G HA2 0.475 4.435 3.960 0.001 0.000 0.292 175 G HA3 0.475 4.435 3.960 0.001 0.000 0.292 175 G C -0.574 174.426 174.900 0.166 0.000 1.237 175 G CA -0.153 45.031 45.100 0.140 0.000 0.978 175 G HN 0.112 nan 8.290 nan 0.000 0.498 176 D N -0.565 119.933 120.400 0.163 0.000 2.527 176 D HA 0.447 5.088 4.640 0.001 0.000 0.233 176 D C -0.574 175.828 176.300 0.170 0.000 1.063 176 D CA -0.269 53.835 54.000 0.173 0.000 0.880 176 D CB 2.457 43.333 40.800 0.125 0.000 1.457 176 D HN 0.390 nan 8.370 nan 0.000 0.475 177 M N 1.827 121.522 119.600 0.159 0.000 2.393 177 M HA 0.445 4.925 4.480 0.001 0.000 0.299 177 M C -2.146 174.131 176.300 -0.040 0.000 1.103 177 M CA -0.644 54.692 55.300 0.059 0.000 0.910 177 M CB 1.803 34.426 32.600 0.039 0.000 1.659 177 M HN 0.235 nan 8.290 nan 0.000 0.445 178 L N 5.323 126.465 121.223 -0.135 0.000 2.287 178 L HA 0.613 4.953 4.340 0.001 0.000 0.287 178 L C -1.274 175.341 176.870 -0.426 0.000 1.022 178 L CA -0.733 53.947 54.840 -0.268 0.000 0.814 178 L CB 1.790 43.652 42.059 -0.328 0.000 1.217 178 L HN 0.658 nan 8.230 nan 0.000 0.420 179 L N 4.730 125.762 121.223 -0.319 0.000 2.362 179 L HA 0.586 4.926 4.340 0.001 0.000 0.275 179 L C -0.801 175.928 176.870 -0.235 0.000 0.998 179 L CA -0.393 54.274 54.840 -0.288 0.000 0.820 179 L CB 2.089 44.021 42.059 -0.212 0.000 1.270 179 L HN 0.227 nan 8.230 nan 0.000 0.415 180 V N 6.642 126.419 119.914 -0.228 0.000 2.348 180 V HA 0.397 4.517 4.120 0.001 0.000 0.270 180 V C 0.181 176.260 176.094 -0.025 0.000 1.037 180 V CA -0.247 61.973 62.300 -0.132 0.000 0.872 180 V CB 0.823 32.541 31.823 -0.176 0.000 1.002 180 V HN 0.577 nan 8.190 nan 0.000 0.464 181 I N 4.724 125.316 120.570 0.037 0.000 2.676 181 I HA 0.415 4.585 4.170 0.001 0.000 0.309 181 I C 0.626 176.834 176.117 0.151 0.000 0.990 181 I CA -0.206 61.134 61.300 0.066 0.000 1.168 181 I CB 1.201 39.212 38.000 0.018 0.000 1.343 181 I HN 0.458 nan 8.210 nan 0.000 0.482 191 D N 1.402 121.749 120.400 -0.088 0.000 2.454 191 D HA 0.179 4.819 4.640 0.001 0.000 0.219 191 D C -1.653 174.623 176.300 -0.041 0.000 1.081 191 D CA -0.072 53.897 54.000 -0.052 0.000 0.867 191 D CB -0.814 39.971 40.800 -0.026 0.000 1.054 191 D HN 0.185 nan 8.370 nan 0.000 0.500 192 P HA 0.259 nan 4.420 nan 0.000 0.277 192 P C 0.487 177.766 177.300 -0.035 0.000 1.271 192 P CA -0.465 62.629 63.100 -0.010 0.000 0.795 192 P CB 1.216 32.941 31.700 0.043 0.000 1.101 193 K N 0.235 120.629 120.400 -0.010 0.000 2.108 193 K HA 0.062 4.383 4.320 0.001 0.000 0.204 193 K C 0.477 177.076 176.600 -0.001 0.000 1.036 193 K CA 0.721 56.998 56.287 -0.016 0.000 0.965 193 K CB 0.020 32.516 32.500 -0.005 0.000 0.804 193 K HN 0.548 nan 8.250 nan 0.000 0.454 194 E N -0.157 120.062 120.200 0.032 0.000 3.042 194 E HA 0.221 4.571 4.350 0.001 0.000 0.144 194 E C 0.624 177.267 176.600 0.071 0.000 0.893 194 E CA -0.162 56.273 56.400 0.058 0.000 1.422 194 E CB -0.583 29.139 29.700 0.036 0.000 0.997 194 E HN 0.128 nan 8.360 nan 0.000 0.420 195 I N 0.146 120.765 120.570 0.082 0.000 2.315 195 I HA -0.211 3.960 4.170 0.001 0.000 0.248 195 I C 1.995 178.180 176.117 0.114 0.000 1.117 195 I CA 1.042 62.389 61.300 0.079 0.000 1.404 195 I CB -0.263 37.780 38.000 0.072 0.000 1.071 195 I HN 0.169 nan 8.210 nan 0.000 0.419 196 Y N 1.967 122.261 120.300 -0.010 0.000 2.102 196 Y HA -0.287 4.264 4.550 0.002 0.000 0.280 196 Y C 1.787 177.679 175.900 -0.013 0.000 1.178 196 Y CA 1.752 59.844 58.100 -0.012 0.000 1.146 196 Y CB -0.042 38.410 38.460 -0.014 0.000 0.968 196 Y HN -0.026 nan 8.280 nan 0.000 0.504 197 K N -0.451 120.025 120.400 0.127 0.000 2.832 197 K HA 0.118 4.438 4.320 0.001 0.000 0.211 197 K C 1.303 177.915 176.600 0.021 0.000 1.112 197 K CA 0.524 56.841 56.287 0.049 0.000 1.108 197 K CB -0.153 32.388 32.500 0.069 0.000 0.899 197 K HN 0.350 nan 8.250 nan 0.000 0.464 198 T N -2.383 112.179 114.554 0.014 0.000 2.759 198 T HA -0.182 4.168 4.350 0.001 0.000 0.269 198 T C 1.487 176.186 174.700 -0.003 0.000 1.042 198 T CA 1.183 63.288 62.100 0.008 0.000 1.140 198 T CB -0.078 68.794 68.868 0.006 0.000 0.864 198 T HN 0.311 nan 8.240 nan 0.000 0.455 199 E N 0.909 121.100 120.200 -0.015 0.000 2.049 199 E HA -0.136 4.214 4.350 0.001 0.000 0.198 199 E C 2.586 179.176 176.600 -0.017 0.000 1.007 199 E CA 1.825 58.213 56.400 -0.020 0.000 0.809 199 E CB -0.415 29.266 29.700 -0.031 0.000 0.749 199 E HN 0.653 nan 8.360 nan 0.000 0.450 200 V N -0.846 119.057 119.914 -0.019 0.000 2.446 200 V HA -0.140 3.981 4.120 0.001 0.000 0.244 200 V C 2.265 178.347 176.094 -0.020 0.000 1.039 200 V CA 1.695 63.979 62.300 -0.026 0.000 1.045 200 V CB -0.652 31.151 31.823 -0.034 0.000 0.681 200 V HN 0.194 nan 8.190 nan 0.000 0.459 201 E N 1.351 121.548 120.200 -0.005 0.000 2.065 201 E HA -0.343 4.008 4.350 0.001 0.000 0.201 201 E C 2.240 178.851 176.600 0.018 0.000 1.016 201 E CA 2.386 58.791 56.400 0.009 0.000 0.818 201 E CB -0.166 29.545 29.700 0.018 0.000 0.749 201 E HN 0.702 nan 8.360 nan 0.000 0.453 202 K N -0.082 120.327 120.400 0.015 0.000 2.025 202 K HA -0.133 4.188 4.320 0.001 0.000 0.207 202 K C 2.298 178.914 176.600 0.028 0.000 1.049 202 K CA 1.017 57.316 56.287 0.021 0.000 0.933 202 K CB -0.231 32.277 32.500 0.013 0.000 0.714 202 K HN 0.098 nan 8.250 nan 0.000 0.438 203 L N 1.987 123.218 121.223 0.014 0.000 2.079 203 L HA -0.217 4.124 4.340 0.001 0.000 0.210 203 L C 1.878 178.771 176.870 0.038 0.000 1.081 203 L CA 1.766 56.615 54.840 0.015 0.000 0.752 203 L CB -0.217 41.837 42.059 -0.007 0.000 0.896 203 L HN 0.180 nan 8.230 nan 0.000 0.433 204 E N -1.168 119.048 120.200 0.026 0.000 2.047 204 E HA -0.195 4.155 4.350 0.001 0.000 0.191 204 E C 1.897 178.617 176.600 0.199 0.000 0.987 204 E CA 0.994 57.436 56.400 0.070 0.000 0.799 204 E CB -0.118 29.568 29.700 -0.023 0.000 0.752 204 E HN 0.414 nan 8.360 nan 0.000 0.449 205 N N 0.482 119.259 118.700 0.128 0.000 2.258 205 N HA -0.126 4.615 4.740 0.001 0.000 0.187 205 N C 1.500 177.071 175.510 0.103 0.000 1.012 205 N CA 0.838 53.958 53.050 0.116 0.000 0.870 205 N CB -0.278 38.250 38.487 0.068 0.000 0.977 205 N HN -0.045 nan 8.380 nan 0.000 0.434 206 S N 0.453 116.212 115.700 0.098 0.000 2.520 206 S HA -0.110 4.360 4.470 0.001 0.000 0.249 206 S C 0.700 175.357 174.600 0.095 0.000 0.983 206 S CA 1.268 59.516 58.200 0.080 0.000 0.958 206 S CB -0.176 63.067 63.200 0.071 0.000 0.750 206 S HN 0.639 nan 8.310 nan 0.000 0.527 207 N N -2.101 116.690 118.700 0.152 0.000 1.848 207 N HA 0.124 4.864 4.740 0.001 0.000 0.236 207 N C -0.363 175.175 175.510 0.046 0.000 1.427 207 N CA -0.231 52.881 53.050 0.104 0.000 0.732 207 N CB -0.106 38.479 38.487 0.164 0.000 1.067 207 N HN 0.247 nan 8.380 nan 0.000 0.540 208 F N 1.346 121.346 119.950 0.084 0.000 2.535 208 F HA 0.603 5.130 4.527 0.001 0.000 0.367 208 F C 0.198 176.026 175.800 0.047 0.000 1.096 208 F CA -0.737 57.322 58.000 0.098 0.000 1.088 208 F CB 1.413 40.481 39.000 0.114 0.000 1.387 208 F HN -0.139 nan 8.300 nan 0.000 0.494 209 E N 0.451 120.822 120.200 0.283 0.000 2.409 209 E HA 0.245 4.595 4.350 0.001 0.000 0.259 209 E C -1.541 175.147 176.600 0.147 0.000 0.932 209 E CA -0.460 56.029 56.400 0.149 0.000 0.809 209 E CB 1.075 30.819 29.700 0.073 0.000 1.341 209 E HN 0.539 nan 8.360 nan 0.000 0.405 210 T N 4.800 119.420 114.554 0.109 0.000 2.928 210 T HA 0.137 4.487 4.350 0.001 0.000 0.305 210 T C 1.206 175.940 174.700 0.057 0.000 1.035 210 T CA 0.351 62.496 62.100 0.074 0.000 1.145 210 T CB 0.590 69.487 68.868 0.048 0.000 0.963 210 T HN 0.499 nan 8.240 nan 0.000 0.545 211 I N 0.932 121.532 120.570 0.049 0.000 3.883 211 I HA 0.208 4.378 4.170 0.001 0.000 0.305 211 I C 0.869 177.000 176.117 0.023 0.000 1.247 211 I CA 0.230 61.553 61.300 0.037 0.000 1.350 211 I CB 0.448 38.474 38.000 0.042 0.000 1.194 211 I HN 0.492 nan 8.210 nan 0.000 0.441 212 Q N 0.952 120.763 119.800 0.018 0.000 2.468 212 Q HA 0.514 4.855 4.340 0.001 0.000 0.263 212 Q C -1.537 174.464 176.000 0.001 0.000 0.979 212 Q CA -0.307 55.500 55.803 0.007 0.000 0.932 212 Q CB 3.297 32.038 28.738 0.005 0.000 1.462 212 Q HN 0.097 nan 8.270 nan 0.000 0.403 213 I N 3.603 124.172 120.570 -0.001 0.000 2.389 213 I HA 0.494 4.665 4.170 0.001 0.000 0.288 213 I C -0.648 175.463 176.117 -0.009 0.000 0.999 213 I CA -0.616 60.682 61.300 -0.004 0.000 1.129 213 I CB 1.412 39.417 38.000 0.007 0.000 1.288 213 I HN 0.431 nan 8.210 nan 0.000 0.444 214 I N 5.597 126.161 120.570 -0.010 0.000 2.389 214 I HA 0.260 4.430 4.170 0.001 0.000 0.288 214 I C -0.060 176.054 176.117 -0.005 0.000 0.999 214 I CA -0.377 60.916 61.300 -0.012 0.000 1.129 214 I CB 1.639 39.631 38.000 -0.013 0.000 1.288 214 I HN 0.557 nan 8.210 nan 0.000 0.444 215 N N 4.204 122.895 118.700 -0.015 0.000 2.520 215 N HA 0.184 4.925 4.740 0.001 0.000 0.273 215 N C 0.291 175.800 175.510 -0.001 0.000 1.155 215 N CA -0.348 52.695 53.050 -0.012 0.000 0.967 215 N CB 0.849 39.310 38.487 -0.044 0.000 1.092 215 N HN 0.466 nan 8.380 nan 0.000 0.457 216 L N 2.177 123.409 121.223 0.015 0.000 2.628 216 L HA 0.235 4.575 4.340 0.001 0.000 0.229 216 L C -0.553 176.321 176.870 0.007 0.000 1.137 216 L CA 0.202 55.064 54.840 0.037 0.000 0.909 216 L CB -0.628 41.465 42.059 0.056 0.000 1.137 216 L HN 0.568 nan 8.230 nan 0.000 0.470 217 D N 0.300 120.671 120.400 -0.048 0.000 2.372 217 D HA 0.172 4.813 4.640 0.001 0.000 0.243 217 D C -1.550 174.599 176.300 -0.251 0.000 1.121 217 D CA -1.516 52.412 54.000 -0.120 0.000 0.898 217 D CB 0.380 41.126 40.800 -0.090 0.000 1.202 217 D HN 0.006 nan 8.370 nan 0.000 0.428 218 P HA 0.092 nan 4.420 nan 0.000 0.261 218 P C 0.466 177.516 177.300 -0.416 0.000 1.352 218 P CA 0.175 63.080 63.100 -0.325 0.000 0.891 218 P CB 0.015 31.555 31.700 -0.268 0.000 1.383 219 Y N -0.365 119.721 120.300 -0.358 0.000 2.133 219 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 219 Y C 1.239 176.928 175.900 -0.352 0.000 1.134 219 Y CA 0.771 58.498 58.100 -0.622 0.000 1.133 219 Y CB -0.042 38.114 38.460 -0.508 0.000 0.987 219 Y HN -0.046 nan 8.280 nan 0.000 0.502 220 D N -0.156 120.245 120.400 0.002 0.000 2.696 220 D HA 0.125 4.765 4.640 0.001 0.000 0.251 220 D C -0.816 175.507 176.300 0.038 0.000 1.188 220 D CA -0.469 53.562 54.000 0.053 0.000 0.876 220 D CB 1.320 42.188 40.800 0.112 0.000 1.334 220 D HN 0.303 nan 8.370 nan 0.000 0.540 221 K N 1.893 122.312 120.400 0.032 0.000 2.675 221 K HA 0.280 4.600 4.320 0.001 0.000 0.213 221 K C -0.211 176.378 176.600 -0.018 0.000 1.074 221 K CA -0.264 56.025 56.287 0.004 0.000 1.172 221 K CB 0.887 33.389 32.500 0.003 0.000 0.927 221 K HN 0.117 nan 8.250 nan 0.000 0.471 222 D N -0.222 120.152 120.400 -0.043 0.000 2.266 222 D HA 0.071 4.712 4.640 0.001 0.000 0.304 222 D C -0.416 175.650 176.300 -0.391 0.000 1.080 222 D CA 0.138 54.003 54.000 -0.224 0.000 0.850 222 D CB 0.605 41.219 40.800 -0.309 0.000 1.515 222 D HN 0.290 nan 8.370 nan 0.000 0.531 223 H N -0.031 119.050 119.070 0.018 0.000 2.747 223 H HA 0.719 5.275 4.556 0.001 0.000 0.371 223 H C -0.583 174.749 175.328 0.007 0.000 1.161 223 H CA -0.596 55.459 56.048 0.012 0.000 1.167 223 H CB 2.334 32.103 29.762 0.012 0.000 1.732 223 H HN -0.021 nan 8.280 nan 0.000 0.544 224 A N 1.875 124.775 122.820 0.132 0.000 2.430 224 A HA 0.710 5.030 4.320 0.001 0.000 0.300 224 A C -1.166 176.435 177.584 0.028 0.000 1.124 224 A CA -0.658 51.417 52.037 0.064 0.000 0.766 224 A CB 1.249 20.280 19.000 0.053 0.000 1.328 224 A HN 0.591 nan 8.150 nan 0.000 0.424 225 I N 1.178 121.745 120.570 -0.005 0.000 2.465 225 I HA 0.391 4.562 4.170 0.001 0.000 0.291 225 I C -1.064 175.024 176.117 -0.048 0.000 1.014 225 I CA -0.723 60.548 61.300 -0.049 0.000 1.093 225 I CB 2.021 39.984 38.000 -0.061 0.000 1.267 225 I HN 0.317 nan 8.210 nan 0.000 0.431 226 V N 6.664 126.533 119.914 -0.075 0.000 2.384 226 V HA 0.314 4.435 4.120 0.001 0.000 0.287 226 V C -0.251 175.803 176.094 -0.067 0.000 1.020 226 V CA -0.685 61.579 62.300 -0.060 0.000 0.850 226 V CB 1.819 33.600 31.823 -0.070 0.000 0.987 226 V HN 0.407 nan 8.190 nan 0.000 0.436 227 L N 5.563 126.769 121.223 -0.028 0.000 2.275 227 L HA 0.744 5.084 4.340 0.001 0.000 0.288 227 L C 0.163 177.053 176.870 0.034 0.000 1.046 227 L CA 1.018 55.857 54.840 -0.002 0.000 0.805 227 L CB 1.335 43.403 42.059 0.014 0.000 1.193 227 L HN 0.755 nan 8.230 nan 0.000 0.426 228 S N 4.004 119.749 115.700 0.074 0.000 2.740 228 S HA 0.678 5.148 4.470 0.001 0.000 0.300 228 S C -1.131 173.618 174.600 0.247 0.000 1.147 228 S CA -0.991 57.311 58.200 0.170 0.000 0.871 228 S CB 1.864 65.178 63.200 0.190 0.000 1.173 228 S HN 0.464 nan 8.310 nan 0.000 0.510 229 K N 1.203 121.790 120.400 0.312 0.000 2.541 229 K HA 0.307 4.628 4.320 0.001 0.000 0.250 229 K C -2.030 174.645 176.600 0.125 0.000 0.950 229 K CA -0.469 55.943 56.287 0.208 0.000 0.805 229 K CB 1.867 34.428 32.500 0.101 0.000 1.166 229 K HN 0.709 nan 8.250 nan 0.000 0.430 230 Y N 4.852 125.039 120.300 -0.188 0.000 2.393 230 Y HA 0.082 4.632 4.550 0.000 0.000 0.338 230 Y C 0.548 176.249 175.900 -0.332 0.000 1.029 230 Y CA -0.321 57.397 58.100 -0.637 0.000 1.239 230 Y CB 0.520 38.646 38.460 -0.557 0.000 1.170 230 Y HN 0.463 nan 8.280 nan 0.000 0.515 231 K N 0.000 119.997 120.400 -0.671 0.000 2.780 231 K HA 0.000 4.320 4.320 0.001 0.000 0.191 231 K CA 0.000 56.010 56.287 -0.461 0.000 0.838 231 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543