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 1v4g_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPDVSQALAW LEKHPQALKG IQRGLERETL RVNADGTLAT TGHPEALGSA DATA SEQUENCE LTHKWITTDF AEALLEFITP VDGDIEHMLT FMRDLHRYTA RNMGDERMWP DATA SEQUENCE LSMPSYIAEG QDIELAQYGT SNTGRFKTLY REGLKNRYGA LMQTISGVHY DATA SEQUENCE NFSLPMAFWQ AKXXXXSGAD AKEKISAGYF RVIRNYYRFG WVIPYLFGAS DATA SEQUENCE PAISSSFLXX XXXSLPFEKT ESGMYYLPYA TSLRLSDLGY TNKSQSNLGI DATA SEQUENCE TFNDLYEYVA GLKQAIKTPS EEYAKIGIEK DGKRLQINSN VLQIENELYA DATA SEQUENCE PIRPKRVTRS GESPSDALLR GGIEYIEVRS LDINPFSPIG VDEQQVRFLD DATA SEQUENCE LFMVWCALAD APEMSSSELA cTRVNWNRVI LEGRKPGLTL GIGcETAQFP DATA SEQUENCE LPQVGKDLFR DLKRVAQTLD SINGGEAYQK VCDELVACFD NPDLTFSARI DATA SEQUENCE LRSMIDTGIG GTGKAFAEAY RNLLREEPLE ILREEDFVAE REASERRQQE DATA SEQUENCE MEAADTEPFA VWLEKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.086 176.117 -0.052 0.000 1.063 2 I CA 0.000 61.205 61.300 -0.159 0.000 1.566 2 I CB 0.000 37.881 38.000 -0.199 0.000 1.214 3 P HA 0.376 nan 4.420 nan 0.000 0.289 3 P C -0.903 176.416 177.300 0.032 0.000 1.299 3 P CA -0.197 62.928 63.100 0.041 0.000 0.766 3 P CB 0.782 32.520 31.700 0.063 0.000 1.226 4 D N -0.624 119.788 120.400 0.021 0.000 2.317 4 D HA 0.223 4.859 4.640 -0.007 0.000 0.234 4 D C -0.067 176.231 176.300 -0.003 0.000 1.112 4 D CA -0.463 53.548 54.000 0.018 0.000 0.840 4 D CB 0.564 41.374 40.800 0.017 0.000 1.078 4 D HN -0.031 nan 8.370 nan 0.000 0.486 5 V N 2.964 122.884 119.914 0.011 0.000 3.166 5 V HA 0.032 4.147 4.120 -0.007 0.000 0.332 5 V C 2.045 178.148 176.094 0.015 0.000 1.434 5 V CA -0.194 62.090 62.300 -0.027 0.000 1.121 5 V CB 0.155 31.932 31.823 -0.078 0.000 1.062 5 V HN 0.488 nan 8.190 nan 0.000 0.489 6 S N 1.024 116.742 115.700 0.029 0.000 2.390 6 S HA -0.377 4.089 4.470 -0.007 0.000 0.234 6 S C 2.006 176.636 174.600 0.050 0.000 1.063 6 S CA 2.614 60.837 58.200 0.039 0.000 1.108 6 S CB -0.125 63.093 63.200 0.031 0.000 0.975 6 S HN 0.748 nan 8.310 nan 0.000 0.442 7 Q N -0.057 119.768 119.800 0.041 0.000 2.096 7 Q HA 0.104 4.440 4.340 -0.007 0.000 0.197 7 Q C 2.599 178.669 176.000 0.117 0.000 0.964 7 Q CA 1.056 56.898 55.803 0.065 0.000 0.838 7 Q CB -0.321 28.435 28.738 0.030 0.000 0.906 7 Q HN 0.591 nan 8.270 nan 0.000 0.444 8 A N 1.194 124.055 122.820 0.068 0.000 1.908 8 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 8 A C 2.078 179.799 177.584 0.228 0.000 1.181 8 A CA 1.247 53.352 52.037 0.113 0.000 0.627 8 A CB -0.685 18.308 19.000 -0.011 0.000 0.818 8 A HN 0.269 nan 8.150 nan 0.000 0.445 9 L N -1.157 120.145 121.223 0.131 0.000 2.044 9 L HA -0.126 4.210 4.340 -0.007 0.000 0.205 9 L C 3.129 180.055 176.870 0.093 0.000 1.075 9 L CA 0.945 55.852 54.840 0.113 0.000 0.747 9 L CB -0.551 41.561 42.059 0.088 0.000 0.903 9 L HN 0.430 nan 8.230 nan 0.000 0.435 10 A N -0.391 122.487 122.820 0.097 0.000 1.877 10 A HA -0.292 4.024 4.320 -0.007 0.000 0.216 10 A C 1.998 179.636 177.584 0.090 0.000 1.186 10 A CA 1.667 53.746 52.037 0.071 0.000 0.620 10 A CB -1.229 17.814 19.000 0.071 0.000 0.822 10 A HN 0.629 nan 8.150 nan 0.000 0.443 11 W N 0.539 121.854 121.300 0.025 0.000 2.305 11 W HA -0.257 4.399 4.660 -0.007 0.000 0.308 11 W C 1.710 178.309 176.519 0.134 0.000 1.226 11 W CA 2.271 59.661 57.345 0.076 0.000 1.253 11 W CB -0.473 28.986 29.460 -0.000 0.000 1.146 11 W HN 0.315 nan 8.180 nan 0.000 0.507 12 L N 1.212 122.335 121.223 -0.166 0.000 2.027 12 L HA -0.095 4.241 4.340 -0.007 0.000 0.206 12 L C 2.268 178.948 176.870 -0.317 0.000 1.074 12 L CA 2.455 57.057 54.840 -0.396 0.000 0.745 12 L CB -1.308 40.722 42.059 -0.048 0.000 0.898 12 L HN 0.082 nan 8.230 nan 0.000 0.433 13 E N -0.472 119.626 120.200 -0.169 0.000 2.171 13 E HA -0.278 4.068 4.350 -0.007 0.000 0.197 13 E C 2.023 178.499 176.600 -0.206 0.000 0.997 13 E CA 1.595 57.910 56.400 -0.142 0.000 0.810 13 E CB -0.035 29.619 29.700 -0.076 0.000 0.738 13 E HN 0.455 nan 8.360 nan 0.000 0.467 14 K N -0.586 119.642 120.400 -0.286 0.000 2.305 14 K HA 0.004 4.319 4.320 -0.007 0.000 0.199 14 K C 0.167 176.380 176.600 -0.645 0.000 1.047 14 K CA 0.590 56.628 56.287 -0.414 0.000 0.976 14 K CB 0.299 32.540 32.500 -0.431 0.000 0.765 14 K HN 0.139 nan 8.250 nan 0.000 0.474 15 H N -0.589 118.179 119.070 -0.502 0.000 2.412 15 H HA 0.154 4.705 4.556 -0.007 0.000 0.239 15 H C -2.136 172.945 175.328 -0.410 0.000 1.388 15 H CA -1.801 53.937 56.048 -0.517 0.000 1.148 15 H CB 0.725 29.992 29.762 -0.826 0.000 1.637 15 H HN 0.050 nan 8.280 nan 0.000 0.542 16 P HA -0.154 nan 4.420 nan 0.000 0.218 16 P C 1.413 178.655 177.300 -0.098 0.000 1.149 16 P CA 0.994 64.007 63.100 -0.145 0.000 0.817 16 P CB 0.487 32.117 31.700 -0.115 0.000 0.785 17 Q N -0.974 118.778 119.800 -0.080 0.000 2.472 17 Q HA 0.126 4.462 4.340 -0.007 0.000 0.208 17 Q C 1.901 177.886 176.000 -0.024 0.000 0.958 17 Q CA 0.648 56.426 55.803 -0.043 0.000 0.932 17 Q CB -0.529 28.191 28.738 -0.031 0.000 1.007 17 Q HN 0.200 nan 8.270 nan 0.000 0.508 18 A N 0.222 123.018 122.820 -0.040 0.000 2.121 18 A HA -0.053 4.263 4.320 -0.007 0.000 0.218 18 A C 1.848 179.491 177.584 0.099 0.000 1.154 18 A CA 0.708 52.751 52.037 0.010 0.000 0.679 18 A CB -0.191 18.759 19.000 -0.083 0.000 0.795 18 A HN 0.308 nan 8.150 nan 0.000 0.458 19 L N -1.236 120.008 121.223 0.035 0.000 2.607 19 L HA 0.121 4.457 4.340 -0.007 0.000 0.228 19 L C 0.830 177.683 176.870 -0.028 0.000 1.123 19 L CA -0.117 54.724 54.840 0.002 0.000 0.890 19 L CB -0.038 42.003 42.059 -0.030 0.000 1.103 19 L HN 0.239 nan 8.230 nan 0.000 0.468 20 K N 0.847 121.237 120.400 -0.017 0.000 2.416 20 K HA 0.277 4.593 4.320 -0.007 0.000 0.283 20 K C 0.849 177.436 176.600 -0.022 0.000 1.037 20 K CA 0.963 57.241 56.287 -0.015 0.000 0.995 20 K CB 0.384 32.877 32.500 -0.011 0.000 0.938 20 K HN 0.156 nan 8.250 nan 0.000 0.475 21 G N 4.103 112.889 108.800 -0.023 0.000 2.135 21 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.183 21 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.183 21 G C 0.105 174.966 174.900 -0.065 0.000 1.004 21 G CA -0.253 44.826 45.100 -0.034 0.000 0.677 21 G HN 0.637 nan 8.290 nan 0.000 0.512 22 I N 0.987 121.514 120.570 -0.071 0.000 2.906 22 I HA -0.020 4.146 4.170 -0.007 0.000 0.302 22 I C 0.546 176.601 176.117 -0.104 0.000 1.220 22 I CA 0.790 62.019 61.300 -0.119 0.000 1.441 22 I CB 0.434 38.410 38.000 -0.040 0.000 1.336 22 I HN 0.119 nan 8.210 nan 0.000 0.565 23 Q N 7.580 127.269 119.800 -0.184 0.000 2.316 23 Q HA 0.570 4.906 4.340 -0.007 0.000 0.264 23 Q C -0.734 175.152 176.000 -0.191 0.000 0.987 23 Q CA -0.590 55.114 55.803 -0.165 0.000 0.852 23 Q CB 2.373 31.001 28.738 -0.182 0.000 1.287 23 Q HN 0.630 nan 8.270 nan 0.000 0.448 24 R N -0.284 120.135 120.500 -0.134 0.000 2.836 24 R HA 0.920 5.256 4.340 -0.007 0.000 0.269 24 R C -0.391 175.822 176.300 -0.145 0.000 1.010 24 R CA -1.238 54.769 56.100 -0.156 0.000 0.930 24 R CB 1.445 31.711 30.300 -0.057 0.000 1.218 24 R HN 0.598 nan 8.270 nan 0.000 0.473 25 G N 0.963 109.661 108.800 -0.170 0.000 2.696 25 G HA2 0.616 4.571 3.960 -0.007 0.000 0.295 25 G HA3 0.616 4.571 3.960 -0.007 0.000 0.295 25 G C -1.544 173.362 174.900 0.010 0.000 1.398 25 G CA -0.863 44.187 45.100 -0.083 0.000 0.920 25 G HN 0.303 nan 8.290 nan 0.000 0.492 26 L N 0.603 121.877 121.223 0.084 0.000 2.362 26 L HA 0.602 4.937 4.340 -0.007 0.000 0.271 26 L C -0.327 176.656 176.870 0.189 0.000 1.002 26 L CA -0.752 54.189 54.840 0.168 0.000 0.818 26 L CB 2.516 44.686 42.059 0.184 0.000 1.298 26 L HN 0.507 nan 8.230 nan 0.000 0.420 27 E N 3.249 123.575 120.200 0.211 0.000 2.248 27 E HA 0.545 4.890 4.350 -0.007 0.000 0.267 27 E C -1.176 175.505 176.600 0.135 0.000 0.877 27 E CA -0.974 55.538 56.400 0.185 0.000 0.759 27 E CB 3.160 32.949 29.700 0.149 0.000 1.182 27 E HN 0.238 nan 8.360 nan 0.000 0.418 28 R N 2.598 123.212 120.500 0.189 0.000 2.538 28 R HA 0.265 4.601 4.340 -0.007 0.000 0.292 28 R C -1.326 175.086 176.300 0.186 0.000 1.008 28 R CA -0.375 55.845 56.100 0.200 0.000 0.896 28 R CB 1.621 32.119 30.300 0.329 0.000 1.187 28 R HN 0.669 nan 8.270 nan 0.000 0.440 29 E N 1.238 121.497 120.200 0.099 0.000 2.191 29 E HA 0.382 4.727 4.350 -0.007 0.000 0.274 29 E C -0.900 175.782 176.600 0.137 0.000 0.948 29 E CA -0.579 55.867 56.400 0.076 0.000 0.802 29 E CB 2.372 32.101 29.700 0.050 0.000 1.137 29 E HN 0.455 nan 8.360 nan 0.000 0.397 30 T N 2.019 116.637 114.554 0.107 0.000 2.982 30 T HA 0.326 4.672 4.350 -0.007 0.000 0.321 30 T C -1.309 173.473 174.700 0.136 0.000 1.229 30 T CA -0.676 61.523 62.100 0.166 0.000 1.044 30 T CB 0.629 69.636 68.868 0.231 0.000 1.184 30 T HN 0.314 nan 8.240 nan 0.000 0.477 31 L N 4.365 125.706 121.223 0.196 0.000 2.360 31 L HA 0.464 4.800 4.340 -0.007 0.000 0.276 31 L C 1.024 177.988 176.870 0.158 0.000 1.121 31 L CA -0.458 54.475 54.840 0.154 0.000 0.845 31 L CB 0.516 42.651 42.059 0.126 0.000 1.143 31 L HN 0.490 nan 8.230 nan 0.000 0.452 32 R N 3.277 123.832 120.500 0.093 0.000 2.296 32 R HA 0.330 4.666 4.340 -0.007 0.000 0.323 32 R C -0.591 175.751 176.300 0.070 0.000 1.067 32 R CA -0.257 55.892 56.100 0.080 0.000 0.946 32 R CB 0.742 31.066 30.300 0.040 0.000 0.991 32 R HN 0.494 nan 8.270 nan 0.000 0.448 33 V N 0.026 120.001 119.914 0.102 0.000 3.001 33 V HA 0.474 4.590 4.120 -0.007 0.000 0.314 33 V C -0.151 175.989 176.094 0.077 0.000 1.099 33 V CA -1.367 60.980 62.300 0.078 0.000 0.989 33 V CB 2.167 34.062 31.823 0.120 0.000 1.040 33 V HN 0.580 nan 8.190 nan 0.000 0.434 34 N N 1.283 120.011 118.700 0.047 0.000 2.379 34 N HA 0.383 5.118 4.740 -0.007 0.000 0.260 34 N C 1.358 176.913 175.510 0.074 0.000 1.254 34 N CA 0.203 53.281 53.050 0.047 0.000 0.958 34 N CB 1.532 40.033 38.487 0.023 0.000 1.208 34 N HN 1.018 nan 8.380 nan 0.000 0.532 35 A N 0.378 123.234 122.820 0.060 0.000 2.076 35 A HA -0.206 4.110 4.320 -0.007 0.000 0.220 35 A C 1.285 178.919 177.584 0.084 0.000 1.160 35 A CA 1.857 53.935 52.037 0.069 0.000 0.653 35 A CB -0.453 18.572 19.000 0.042 0.000 0.801 35 A HN 0.781 nan 8.150 nan 0.000 0.455 36 D N -2.589 117.849 120.400 0.064 0.000 2.349 36 D HA 0.260 4.895 4.640 -0.007 0.000 0.215 36 D C 1.216 177.555 176.300 0.064 0.000 1.016 36 D CA 1.030 55.063 54.000 0.055 0.000 0.870 36 D CB -0.489 40.327 40.800 0.026 0.000 0.917 36 D HN 0.785 nan 8.370 nan 0.000 0.524 37 G N 0.130 108.978 108.800 0.079 0.000 2.195 37 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.246 37 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.246 37 G C 0.500 175.269 174.900 -0.218 0.000 0.984 37 G CA 0.433 45.526 45.100 -0.013 0.000 0.633 37 G HN 0.781 nan 8.290 nan 0.000 0.525 38 T N -0.104 114.393 114.554 -0.094 0.000 2.904 38 T HA 0.645 4.991 4.350 -0.007 0.000 0.290 38 T C 0.807 175.461 174.700 -0.077 0.000 1.018 38 T CA -0.803 61.242 62.100 -0.092 0.000 1.075 38 T CB 1.546 70.394 68.868 -0.034 0.000 0.986 38 T HN 0.528 nan 8.240 nan 0.000 0.523 39 L N 2.016 123.195 121.223 -0.074 0.000 2.601 39 L HA 0.222 4.557 4.340 -0.007 0.000 0.277 39 L C 1.281 178.138 176.870 -0.021 0.000 1.219 39 L CA -0.487 54.327 54.840 -0.044 0.000 0.915 39 L CB -0.327 41.714 42.059 -0.031 0.000 1.160 39 L HN 0.994 nan 8.230 nan 0.000 0.494 40 A N 2.911 125.726 122.820 -0.008 0.000 2.511 40 A HA 0.266 4.582 4.320 -0.007 0.000 0.242 40 A C 1.074 178.650 177.584 -0.014 0.000 1.069 40 A CA 0.123 52.157 52.037 -0.006 0.000 0.763 40 A CB 0.129 19.130 19.000 0.002 0.000 1.001 40 A HN 0.863 nan 8.150 nan 0.000 0.498 41 T N -0.637 113.907 114.554 -0.017 0.000 3.092 41 T HA 0.199 4.545 4.350 -0.007 0.000 0.258 41 T C 0.764 175.449 174.700 -0.027 0.000 1.031 41 T CA 0.399 62.484 62.100 -0.025 0.000 0.925 41 T CB -0.854 68.000 68.868 -0.023 0.000 1.036 41 T HN 0.895 nan 8.240 nan 0.000 0.544 42 T N -0.033 114.507 114.554 -0.022 0.000 2.788 42 T HA 0.567 4.912 4.350 -0.007 0.000 0.287 42 T C 0.928 175.614 174.700 -0.024 0.000 1.007 42 T CA -0.374 61.712 62.100 -0.023 0.000 1.005 42 T CB 0.759 69.613 68.868 -0.022 0.000 1.012 42 T HN 0.315 nan 8.240 nan 0.000 0.530 43 G N -0.670 108.116 108.800 -0.022 0.000 2.572 43 G HA2 0.323 4.279 3.960 -0.007 0.000 0.261 43 G HA3 0.323 4.279 3.960 -0.007 0.000 0.261 43 G C -0.342 174.569 174.900 0.019 0.000 1.197 43 G CA -0.652 44.441 45.100 -0.012 0.000 0.870 43 G HN 1.018 nan 8.290 nan 0.000 0.548 44 H N 1.021 120.043 119.070 -0.080 0.000 3.192 44 H HA 0.119 4.672 4.556 -0.005 0.000 0.295 44 H C -1.801 173.500 175.328 -0.046 0.000 0.943 44 H CA -0.743 55.262 56.048 -0.072 0.000 1.416 44 H CB 0.224 29.936 29.762 -0.085 0.000 1.434 44 H HN 0.103 nan 8.280 nan 0.000 0.565 45 P HA -0.062 nan 4.420 nan 0.000 0.261 45 P C 0.527 177.709 177.300 -0.197 0.000 1.183 45 P CA 0.285 63.250 63.100 -0.225 0.000 0.761 45 P CB 0.418 31.976 31.700 -0.237 0.000 0.785 46 E N 3.522 123.674 120.200 -0.081 0.000 2.160 46 E HA -0.247 4.098 4.350 -0.007 0.000 0.195 46 E C 1.490 178.098 176.600 0.013 0.000 0.991 46 E CA 1.353 57.741 56.400 -0.019 0.000 0.810 46 E CB -0.612 29.087 29.700 -0.002 0.000 0.742 46 E HN 0.414 nan 8.360 nan 0.000 0.466 47 A N 1.335 124.158 122.820 0.005 0.000 2.125 47 A HA -0.026 4.290 4.320 -0.007 0.000 0.219 47 A C 2.131 179.823 177.584 0.179 0.000 1.156 47 A CA 0.830 52.926 52.037 0.099 0.000 0.671 47 A CB -0.439 18.597 19.000 0.060 0.000 0.794 47 A HN 0.324 nan 8.150 nan 0.000 0.459 48 L N -1.742 119.502 121.223 0.036 0.000 2.567 48 L HA 0.262 4.597 4.340 -0.007 0.000 0.225 48 L C 1.697 178.598 176.870 0.051 0.000 1.119 48 L CA 0.229 55.063 54.840 -0.009 0.000 0.871 48 L CB -0.845 41.050 42.059 -0.274 0.000 1.036 48 L HN 0.567 nan 8.230 nan 0.000 0.459 49 G N 0.661 109.535 108.800 0.122 0.000 2.550 49 G HA2 -0.356 3.599 3.960 -0.007 0.000 0.277 49 G HA3 -0.356 3.599 3.960 -0.007 0.000 0.277 49 G C 0.106 175.137 174.900 0.219 0.000 1.190 49 G CA 0.129 45.338 45.100 0.182 0.000 0.971 49 G HN 0.301 nan 8.290 nan 0.000 0.559 50 S N 0.983 116.808 115.700 0.209 0.000 2.439 50 S HA 0.611 5.077 4.470 -0.007 0.000 0.282 50 S C 1.438 176.147 174.600 0.180 0.000 1.170 50 S CA 0.536 58.838 58.200 0.170 0.000 1.054 50 S CB 0.957 64.225 63.200 0.113 0.000 0.956 50 S HN 1.962 nan 8.310 nan 0.000 0.490 51 A N 5.330 128.211 122.820 0.100 0.000 1.969 51 A HA 0.010 4.326 4.320 -0.007 0.000 0.218 51 A C 1.888 179.566 177.584 0.155 0.000 1.169 51 A CA 1.063 53.108 52.037 0.013 0.000 0.635 51 A CB -0.622 18.172 19.000 -0.344 0.000 0.810 51 A HN 0.828 nan 8.150 nan 0.000 0.445 52 L N 0.327 121.670 121.223 0.200 0.000 2.042 52 L HA -0.137 4.199 4.340 -0.007 0.000 0.210 52 L C 2.539 179.414 176.870 0.007 0.000 1.076 52 L CA 2.958 57.831 54.840 0.055 0.000 0.749 52 L CB -0.515 41.586 42.059 0.071 0.000 0.893 52 L HN 0.565 nan 8.230 nan 0.000 0.432 53 T N -5.430 109.152 114.554 0.047 0.000 2.969 53 T HA 0.048 4.394 4.350 -0.007 0.000 0.250 53 T C 1.095 175.801 174.700 0.009 0.000 1.021 53 T CA -0.362 61.744 62.100 0.010 0.000 1.003 53 T CB -0.655 68.208 68.868 -0.008 0.000 1.040 53 T HN 0.310 nan 8.240 nan 0.000 0.492 54 H N 2.172 121.221 119.070 -0.035 0.000 3.092 54 H HA 0.057 4.609 4.556 -0.007 0.000 0.332 54 H C 0.990 176.233 175.328 -0.141 0.000 1.029 54 H CA 0.960 56.957 56.048 -0.086 0.000 1.376 54 H CB 0.833 30.606 29.762 0.020 0.000 1.329 54 H HN 0.298 nan 8.280 nan 0.000 0.598 55 K N 3.326 123.398 120.400 -0.547 0.000 2.103 55 K HA -0.119 4.197 4.320 -0.007 0.000 0.204 55 K C 1.409 177.946 176.600 -0.106 0.000 1.052 55 K CA 1.439 57.433 56.287 -0.488 0.000 0.945 55 K CB 0.272 32.142 32.500 -1.051 0.000 0.722 55 K HN 0.647 nan 8.250 nan 0.000 0.443 56 W N -0.305 121.238 121.300 0.405 0.000 2.904 56 W HA 0.346 5.002 4.660 -0.007 0.000 0.265 56 W C 0.366 177.167 176.519 0.469 0.000 1.138 56 W CA -0.257 57.359 57.345 0.451 0.000 1.455 56 W CB 0.339 30.099 29.460 0.499 0.000 0.924 56 W HN -0.190 nan 8.180 nan 0.000 0.619 57 I N 0.944 121.923 120.570 0.682 0.000 2.439 57 I HA 0.370 4.536 4.170 -0.007 0.000 0.285 57 I C 0.110 176.311 176.117 0.140 0.000 1.021 57 I CA 0.124 61.609 61.300 0.308 0.000 1.091 57 I CB 2.218 40.315 38.000 0.161 0.000 1.242 57 I HN -0.360 nan 8.210 nan 0.000 0.439 58 T N 3.182 117.787 114.554 0.085 0.000 2.591 58 T HA 0.657 5.003 4.350 -0.007 0.000 0.274 58 T C -0.682 173.988 174.700 -0.050 0.000 0.945 58 T CA -0.271 61.850 62.100 0.035 0.000 1.087 58 T CB 1.839 70.763 68.868 0.094 0.000 1.416 58 T HN 0.633 nan 8.240 nan 0.000 0.514 59 T N -0.145 114.391 114.554 -0.030 0.000 2.908 59 T HA 0.660 5.006 4.350 -0.007 0.000 0.290 59 T C -0.214 174.546 174.700 0.100 0.000 1.034 59 T CA -0.712 61.372 62.100 -0.026 0.000 1.010 59 T CB 1.989 70.766 68.868 -0.152 0.000 1.068 59 T HN 0.588 nan 8.240 nan 0.000 0.481 60 D N -0.456 120.000 120.400 0.093 0.000 2.463 60 D HA 0.342 4.978 4.640 -0.007 0.000 0.247 60 D C 1.257 177.680 176.300 0.204 0.000 1.240 60 D CA -0.850 53.255 54.000 0.174 0.000 1.151 60 D CB 0.090 40.992 40.800 0.170 0.000 1.180 60 D HN 0.386 nan 8.370 nan 0.000 0.532 61 F N 1.108 121.112 119.950 0.089 0.000 2.043 61 F HA 0.105 4.627 4.527 -0.008 0.000 0.297 61 F C 0.749 176.556 175.800 0.012 0.000 1.121 61 F CA 1.548 59.580 58.000 0.053 0.000 1.199 61 F CB -0.715 38.307 39.000 0.035 0.000 0.968 61 F HN 0.154 nan 8.300 nan 0.000 0.478 62 A N -0.099 122.697 122.820 -0.039 0.000 2.293 62 A HA 0.291 4.607 4.320 -0.007 0.000 0.302 62 A C 1.162 178.650 177.584 -0.160 0.000 1.119 62 A CA 0.046 51.969 52.037 -0.189 0.000 0.823 62 A CB 0.706 19.742 19.000 0.060 0.000 1.097 62 A HN 0.419 nan 8.150 nan 0.000 0.491 63 E N 1.484 121.562 120.200 -0.204 0.000 2.160 63 E HA -0.150 4.196 4.350 -0.007 0.000 0.195 63 E C 1.627 178.183 176.600 -0.074 0.000 0.991 63 E CA 2.199 58.493 56.400 -0.177 0.000 0.810 63 E CB -0.155 29.445 29.700 -0.167 0.000 0.742 63 E HN 0.711 nan 8.360 nan 0.000 0.466 64 A N -0.305 122.491 122.820 -0.041 0.000 2.218 64 A HA 0.141 4.457 4.320 -0.007 0.000 0.209 64 A C 0.697 178.295 177.584 0.023 0.000 1.168 64 A CA -0.162 51.876 52.037 0.002 0.000 0.804 64 A CB -0.058 18.944 19.000 0.003 0.000 0.834 64 A HN 0.231 nan 8.150 nan 0.000 0.482 65 L N 1.398 122.634 121.223 0.021 0.000 2.302 65 L HA 0.409 4.745 4.340 -0.007 0.000 0.285 65 L C -0.295 176.575 176.870 -0.001 0.000 1.090 65 L CA -0.399 54.468 54.840 0.045 0.000 0.866 65 L CB -0.205 41.916 42.059 0.103 0.000 1.244 65 L HN 0.248 nan 8.230 nan 0.000 0.435 66 L N 3.886 125.082 121.223 -0.046 0.000 2.461 66 L HA 0.208 4.544 4.340 -0.007 0.000 0.272 66 L C 0.438 177.172 176.870 -0.227 0.000 1.197 66 L CA 0.353 55.079 54.840 -0.189 0.000 0.836 66 L CB 0.509 42.348 42.059 -0.366 0.000 1.105 66 L HN 0.603 nan 8.230 nan 0.000 0.477 67 E N 2.451 122.480 120.200 -0.285 0.000 2.244 67 E HA 0.359 4.705 4.350 -0.007 0.000 0.260 67 E C -1.607 174.882 176.600 -0.185 0.000 0.884 67 E CA -0.639 55.664 56.400 -0.161 0.000 0.777 67 E CB 1.009 30.707 29.700 -0.003 0.000 1.197 67 E HN 0.225 nan 8.360 nan 0.000 0.416 68 F N 4.563 124.590 119.950 0.128 0.000 2.408 68 F HA 0.485 5.008 4.527 -0.007 0.000 0.344 68 F C 0.200 176.129 175.800 0.215 0.000 1.112 68 F CA -0.577 57.533 58.000 0.184 0.000 1.096 68 F CB 0.981 40.079 39.000 0.162 0.000 1.129 68 F HN 0.320 nan 8.300 nan 0.000 0.486 69 I N 2.752 123.609 120.570 0.479 0.000 2.478 69 I HA 0.273 4.439 4.170 -0.007 0.000 0.287 69 I C -0.351 175.984 176.117 0.364 0.000 1.042 69 I CA -0.759 60.757 61.300 0.360 0.000 1.067 69 I CB 2.104 40.282 38.000 0.297 0.000 1.233 69 I HN 0.573 nan 8.210 nan 0.000 0.431 70 T N 3.026 117.711 114.554 0.220 0.000 2.909 70 T HA 0.543 4.888 4.350 -0.007 0.000 0.286 70 T C -2.505 172.129 174.700 -0.111 0.000 1.002 70 T CA -1.904 60.198 62.100 0.002 0.000 1.074 70 T CB 1.188 70.031 68.868 -0.041 0.000 0.984 70 T HN 0.180 nan 8.240 nan 0.000 0.495 71 P HA 0.180 nan 4.420 nan 0.000 0.269 71 P C 0.163 177.350 177.300 -0.189 0.000 1.209 71 P CA -0.686 62.285 63.100 -0.216 0.000 0.776 71 P CB 0.327 31.849 31.700 -0.297 0.000 0.876 72 V N 2.503 122.325 119.914 -0.152 0.000 2.814 72 V HA 0.045 4.161 4.120 -0.007 0.000 0.307 72 V C -0.026 175.986 176.094 -0.138 0.000 1.089 72 V CA 1.153 63.355 62.300 -0.164 0.000 1.212 72 V CB 0.127 31.831 31.823 -0.200 0.000 0.912 72 V HN 0.585 nan 8.190 nan 0.000 0.497 73 D N 3.065 123.397 120.400 -0.114 0.000 2.803 73 D HA 0.426 5.062 4.640 -0.007 0.000 0.218 73 D C 0.389 176.656 176.300 -0.056 0.000 1.245 73 D CA 0.214 54.168 54.000 -0.077 0.000 0.821 73 D CB 2.127 42.912 40.800 -0.025 0.000 1.626 73 D HN 0.582 nan 8.370 nan 0.000 0.487 74 G N 1.449 110.216 108.800 -0.056 0.000 2.887 74 G HA2 0.038 3.994 3.960 -0.007 0.000 0.211 74 G HA3 0.038 3.994 3.960 -0.007 0.000 0.211 74 G C 0.299 175.204 174.900 0.007 0.000 1.152 74 G CA 0.017 45.098 45.100 -0.031 0.000 0.769 74 G HN 0.398 nan 8.290 nan 0.000 0.541 75 D N 0.316 120.724 120.400 0.012 0.000 2.425 75 D HA 0.292 4.928 4.640 -0.007 0.000 0.240 75 D C 1.199 177.554 176.300 0.092 0.000 1.080 75 D CA -0.565 53.463 54.000 0.047 0.000 0.836 75 D CB 1.633 42.447 40.800 0.024 0.000 1.125 75 D HN 0.000 nan 8.370 nan 0.000 0.525 76 I N 2.188 122.810 120.570 0.087 0.000 2.127 76 I HA -0.280 3.886 4.170 -0.007 0.000 0.241 76 I C 2.468 178.631 176.117 0.076 0.000 1.075 76 I CA 0.943 62.294 61.300 0.086 0.000 1.334 76 I CB -0.149 37.886 38.000 0.059 0.000 1.040 76 I HN 0.394 nan 8.210 nan 0.000 0.405 77 E N 0.083 120.322 120.200 0.065 0.000 2.051 77 E HA -0.301 4.044 4.350 -0.007 0.000 0.192 77 E C 2.266 178.911 176.600 0.075 0.000 0.991 77 E CA 1.713 58.142 56.400 0.049 0.000 0.799 77 E CB -0.654 29.069 29.700 0.038 0.000 0.748 77 E HN 0.610 nan 8.360 nan 0.000 0.449 78 H N -0.577 118.505 119.070 0.020 0.000 2.387 78 H HA -0.049 4.504 4.556 -0.005 0.000 0.299 78 H C 2.413 177.778 175.328 0.061 0.000 1.090 78 H CA 1.971 58.039 56.048 0.033 0.000 1.332 78 H CB -0.324 29.450 29.762 0.020 0.000 1.386 78 H HN 0.406 nan 8.280 nan 0.000 0.516 79 M N 0.205 119.893 119.600 0.146 0.000 2.099 79 M HA -0.139 4.337 4.480 -0.007 0.000 0.262 79 M C 2.230 178.575 176.300 0.074 0.000 1.067 79 M CA 1.274 56.631 55.300 0.094 0.000 1.124 79 M CB -0.006 32.647 32.600 0.088 0.000 1.353 79 M HN 0.231 nan 8.290 nan 0.000 0.410 80 L N -0.601 120.650 121.223 0.046 0.000 2.046 80 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 80 L C 2.335 179.186 176.870 -0.032 0.000 1.077 80 L CA 1.601 56.446 54.840 0.007 0.000 0.747 80 L CB -1.047 41.006 42.059 -0.010 0.000 0.896 80 L HN 0.340 nan 8.230 nan 0.000 0.432 81 T N -0.321 114.204 114.554 -0.048 0.000 2.746 81 T HA -0.229 4.117 4.350 -0.007 0.000 0.267 81 T C 1.593 176.223 174.700 -0.116 0.000 1.039 81 T CA 1.489 63.531 62.100 -0.097 0.000 1.142 81 T CB -0.377 68.420 68.868 -0.120 0.000 0.866 81 T HN 0.189 nan 8.240 nan 0.000 0.444 82 F N 1.551 121.352 119.950 -0.249 0.000 2.046 82 F HA -0.134 4.392 4.527 -0.003 0.000 0.297 82 F C 2.376 178.082 175.800 -0.157 0.000 1.123 82 F CA 1.538 59.383 58.000 -0.259 0.000 1.199 82 F CB -0.465 38.370 39.000 -0.276 0.000 0.972 82 F HN 0.006 nan 8.300 nan 0.000 0.474 83 M N 0.755 120.461 119.600 0.176 0.000 2.089 83 M HA -0.253 4.223 4.480 -0.007 0.000 0.257 83 M C 2.304 178.576 176.300 -0.047 0.000 1.071 83 M CA 1.879 57.242 55.300 0.106 0.000 1.096 83 M CB -0.757 31.888 32.600 0.076 0.000 1.330 83 M HN 0.170 nan 8.290 nan 0.000 0.403 84 R N -0.366 120.055 120.500 -0.131 0.000 2.081 84 R HA -0.161 4.175 4.340 -0.007 0.000 0.235 84 R C 1.731 177.953 176.300 -0.130 0.000 1.131 84 R CA 1.926 57.910 56.100 -0.193 0.000 0.960 84 R CB -0.371 29.820 30.300 -0.181 0.000 0.856 84 R HN 0.424 nan 8.270 nan 0.000 0.436 85 D N 0.381 120.692 120.400 -0.148 0.000 2.149 85 D HA -0.166 4.470 4.640 -0.007 0.000 0.198 85 D C 1.891 178.187 176.300 -0.007 0.000 0.990 85 D CA 1.091 55.028 54.000 -0.106 0.000 0.839 85 D CB -0.101 40.572 40.800 -0.212 0.000 0.948 85 D HN 0.276 nan 8.370 nan 0.000 0.460 86 L N -0.124 121.069 121.223 -0.050 0.000 2.046 86 L HA -0.208 4.127 4.340 -0.007 0.000 0.208 86 L C 2.360 179.103 176.870 -0.211 0.000 1.077 86 L CA 1.214 56.072 54.840 0.030 0.000 0.747 86 L CB -0.507 41.550 42.059 -0.004 0.000 0.896 86 L HN 0.111 nan 8.230 nan 0.000 0.432 87 H N -0.385 118.391 119.070 -0.490 0.000 2.357 87 H HA -0.062 4.488 4.556 -0.010 0.000 0.301 87 H C 2.453 177.670 175.328 -0.186 0.000 1.082 87 H CA 1.281 57.073 56.048 -0.426 0.000 1.342 87 H CB -0.000 29.536 29.762 -0.376 0.000 1.389 87 H HN 0.129 nan 8.280 nan 0.000 0.511 88 R N -0.686 119.796 120.500 -0.030 0.000 2.083 88 R HA -0.196 4.139 4.340 -0.007 0.000 0.237 88 R C 1.980 178.215 176.300 -0.108 0.000 1.137 88 R CA 1.704 57.772 56.100 -0.053 0.000 0.951 88 R CB -0.528 29.743 30.300 -0.048 0.000 0.851 88 R HN 0.332 nan 8.270 nan 0.000 0.434 89 Y N 1.536 121.650 120.300 -0.311 0.000 2.145 89 Y HA -0.229 4.319 4.550 -0.003 0.000 0.286 89 Y C 2.325 178.034 175.900 -0.318 0.000 1.145 89 Y CA 1.854 59.652 58.100 -0.504 0.000 1.148 89 Y CB -0.463 37.160 38.460 -1.394 0.000 0.981 89 Y HN -0.029 nan 8.280 nan 0.000 0.507 90 T N 0.477 114.916 114.554 -0.191 0.000 2.708 90 T HA -0.221 4.124 4.350 -0.007 0.000 0.266 90 T C 2.118 176.737 174.700 -0.136 0.000 1.037 90 T CA 1.549 63.589 62.100 -0.100 0.000 1.146 90 T CB -0.822 68.131 68.868 0.142 0.000 0.865 90 T HN 0.477 nan 8.240 nan 0.000 0.435 91 A N 2.299 125.064 122.820 -0.091 0.000 1.940 91 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 91 A C 2.227 179.748 177.584 -0.106 0.000 1.176 91 A CA 1.753 53.758 52.037 -0.053 0.000 0.631 91 A CB -0.505 18.488 19.000 -0.011 0.000 0.814 91 A HN 0.671 nan 8.150 nan 0.000 0.446 92 R N -1.508 118.877 120.500 -0.191 0.000 2.317 92 R HA 0.169 4.504 4.340 -0.007 0.000 0.208 92 R C -0.235 175.909 176.300 -0.260 0.000 0.914 92 R CA 0.627 56.607 56.100 -0.200 0.000 1.060 92 R CB -0.103 30.080 30.300 -0.196 0.000 1.015 92 R HN 0.336 nan 8.270 nan 0.000 0.498 93 N N 1.290 119.801 118.700 -0.314 0.000 2.451 93 N HA 0.144 4.880 4.740 -0.007 0.000 0.271 93 N C 0.038 175.432 175.510 -0.194 0.000 1.410 93 N CA -0.025 52.839 53.050 -0.310 0.000 0.884 93 N CB 1.275 39.439 38.487 -0.539 0.000 1.332 93 N HN 0.373 nan 8.380 nan 0.000 0.498 94 M N -2.160 117.360 119.600 -0.133 0.000 2.809 94 M HA 0.382 4.858 4.480 -0.007 0.000 0.388 94 M C 0.775 177.039 176.300 -0.060 0.000 1.248 94 M CA -0.577 54.669 55.300 -0.090 0.000 0.885 94 M CB 0.595 33.157 32.600 -0.063 0.000 1.386 94 M HN -0.035 nan 8.290 nan 0.000 0.509 95 G N 3.004 111.766 108.800 -0.064 0.000 2.596 95 G HA2 -0.404 3.551 3.960 -0.007 0.000 0.295 95 G HA3 -0.404 3.551 3.960 -0.007 0.000 0.295 95 G C 0.085 174.967 174.900 -0.031 0.000 1.240 95 G CA 0.990 46.063 45.100 -0.045 0.000 0.985 95 G HN 0.834 nan 8.290 nan 0.000 0.555 96 D N 1.435 121.824 120.400 -0.018 0.000 2.349 96 D HA 0.197 4.833 4.640 -0.007 0.000 0.224 96 D C 0.861 177.167 176.300 0.009 0.000 1.029 96 D CA 1.008 55.005 54.000 -0.005 0.000 0.879 96 D CB -0.115 40.683 40.800 -0.003 0.000 0.906 96 D HN 0.753 nan 8.370 nan 0.000 0.528 97 E N 0.516 120.720 120.200 0.006 0.000 2.392 97 E HA 0.264 4.609 4.350 -0.007 0.000 0.259 97 E C 0.793 177.419 176.600 0.042 0.000 1.108 97 E CA -0.423 55.992 56.400 0.025 0.000 0.916 97 E CB 0.846 30.555 29.700 0.016 0.000 0.989 97 E HN 0.196 nan 8.360 nan 0.000 0.432 98 R N 1.522 122.069 120.500 0.079 0.000 2.947 98 R HA 0.480 4.816 4.340 -0.007 0.000 0.253 98 R C -1.090 175.306 176.300 0.159 0.000 1.208 98 R CA -0.867 55.299 56.100 0.109 0.000 1.012 98 R CB 0.665 31.034 30.300 0.115 0.000 1.267 98 R HN 0.459 nan 8.270 nan 0.000 0.473 99 M N 0.987 120.702 119.600 0.192 0.000 2.268 99 M HA 0.328 4.804 4.480 -0.007 0.000 0.344 99 M C -0.628 175.849 176.300 0.295 0.000 1.106 99 M CA -0.569 54.875 55.300 0.240 0.000 1.010 99 M CB 1.969 34.714 32.600 0.242 0.000 1.649 99 M HN 0.404 nan 8.290 nan 0.000 0.443 100 W N 6.727 128.094 121.300 0.111 0.000 2.368 100 W HA 0.145 4.799 4.660 -0.009 0.000 0.316 100 W C -1.989 174.597 176.519 0.111 0.000 1.375 100 W CA -1.004 56.401 57.345 0.100 0.000 1.261 100 W CB 0.978 30.486 29.460 0.081 0.000 1.298 100 W HN 0.465 nan 8.180 nan 0.000 0.539 101 P HA 0.082 nan 4.420 nan 0.000 0.262 101 P C -0.166 176.933 177.300 -0.335 0.000 1.304 101 P CA 0.572 63.536 63.100 -0.227 0.000 0.859 101 P CB 0.592 32.174 31.700 -0.195 0.000 1.310 102 L N -1.034 119.928 121.223 -0.434 0.000 2.333 102 L HA 0.374 4.710 4.340 -0.007 0.000 0.269 102 L C 1.586 178.507 176.870 0.085 0.000 1.010 102 L CA -0.653 54.065 54.840 -0.203 0.000 0.818 102 L CB 1.613 43.559 42.059 -0.189 0.000 1.306 102 L HN -0.340 nan 8.230 nan 0.000 0.430 103 S N 0.794 116.546 115.700 0.086 0.000 2.387 103 S HA 0.106 4.572 4.470 -0.007 0.000 0.226 103 S C 0.658 175.354 174.600 0.161 0.000 1.026 103 S CA 0.993 59.277 58.200 0.141 0.000 0.972 103 S CB -0.025 63.250 63.200 0.125 0.000 0.814 103 S HN 0.374 nan 8.310 nan 0.000 0.477 104 M N 2.249 121.935 119.600 0.144 0.000 2.063 104 M HA 0.417 4.893 4.480 -0.007 0.000 0.348 104 M C -2.791 173.617 176.300 0.181 0.000 1.180 104 M CA -3.647 51.678 55.300 0.041 0.000 1.059 104 M CB 0.209 32.793 32.600 -0.027 0.000 1.544 104 M HN -0.149 nan 8.290 nan 0.000 0.447 105 P HA 0.107 nan 4.420 nan 0.000 0.271 105 P C 0.022 177.208 177.300 -0.190 0.000 1.233 105 P CA -0.221 62.758 63.100 -0.202 0.000 0.789 105 P CB 0.452 32.063 31.700 -0.150 0.000 0.951 106 S N 1.351 116.859 115.700 -0.320 0.000 2.634 106 S HA 0.174 4.639 4.470 -0.007 0.000 0.261 106 S C -0.300 174.343 174.600 0.071 0.000 1.271 106 S CA -0.499 57.660 58.200 -0.069 0.000 0.985 106 S CB -0.231 62.901 63.200 -0.112 0.000 0.968 106 S HN 0.378 nan 8.310 nan 0.000 0.568 107 Y N 0.961 121.284 120.300 0.038 0.000 2.887 107 Y HA 0.164 4.709 4.550 -0.008 0.000 0.350 107 Y C -0.241 175.695 175.900 0.061 0.000 1.294 107 Y CA 0.321 58.474 58.100 0.089 0.000 1.622 107 Y CB -0.389 38.101 38.460 0.051 0.000 1.201 107 Y HN 0.440 nan 8.280 nan 0.000 0.546 108 I N 7.256 127.787 120.570 -0.065 0.000 2.389 108 I HA 0.297 4.463 4.170 -0.007 0.000 0.288 108 I C 0.760 176.700 176.117 -0.295 0.000 0.999 108 I CA -0.351 60.889 61.300 -0.099 0.000 1.129 108 I CB 1.705 39.627 38.000 -0.129 0.000 1.288 108 I HN 0.794 nan 8.210 nan 0.000 0.444 109 A N 4.717 127.523 122.820 -0.024 0.000 1.898 109 A HA 0.074 4.389 4.320 -0.007 0.000 0.214 109 A C 0.879 178.427 177.584 -0.059 0.000 1.183 109 A CA 1.293 53.349 52.037 0.033 0.000 0.622 109 A CB 0.062 19.187 19.000 0.208 0.000 0.824 109 A HN 0.613 nan 8.150 nan 0.000 0.444 110 E N -0.423 119.742 120.200 -0.058 0.000 2.795 110 E HA 0.414 4.760 4.350 -0.007 0.000 0.226 110 E C 0.987 177.539 176.600 -0.080 0.000 1.088 110 E CA 0.023 56.386 56.400 -0.061 0.000 0.812 110 E CB 0.395 30.077 29.700 -0.029 0.000 1.328 110 E HN 0.242 nan 8.360 nan 0.000 0.410 111 G N 2.382 111.108 108.800 -0.124 0.000 2.469 111 G HA2 -0.356 3.599 3.960 -0.007 0.000 0.219 111 G HA3 -0.356 3.599 3.960 -0.007 0.000 0.219 111 G C 1.120 175.988 174.900 -0.053 0.000 1.150 111 G CA 1.207 46.234 45.100 -0.122 0.000 0.763 111 G HN 0.510 nan 8.290 nan 0.000 0.561 112 Q N -0.402 119.370 119.800 -0.048 0.000 2.488 112 Q HA 0.022 4.358 4.340 -0.007 0.000 0.211 112 Q C 0.852 176.840 176.000 -0.020 0.000 0.967 112 Q CA 1.147 56.936 55.803 -0.024 0.000 0.926 112 Q CB 0.093 28.814 28.738 -0.029 0.000 0.992 112 Q HN 0.248 nan 8.270 nan 0.000 0.506 113 D N 0.720 121.105 120.400 -0.025 0.000 2.360 113 D HA 0.193 4.828 4.640 -0.007 0.000 0.210 113 D C -0.035 176.249 176.300 -0.027 0.000 1.047 113 D CA 0.011 53.995 54.000 -0.026 0.000 0.854 113 D CB 0.358 41.143 40.800 -0.025 0.000 0.936 113 D HN 0.292 nan 8.370 nan 0.000 0.514 114 I N 1.989 122.549 120.570 -0.016 0.000 2.494 114 I HA -0.034 4.132 4.170 -0.007 0.000 0.289 114 I C 0.940 177.025 176.117 -0.054 0.000 1.106 114 I CA -0.014 61.279 61.300 -0.012 0.000 1.369 114 I CB 0.423 38.450 38.000 0.046 0.000 1.410 114 I HN -0.215 nan 8.210 nan 0.000 0.523 115 E N 7.105 127.257 120.200 -0.079 0.000 2.415 115 E HA 0.086 4.432 4.350 -0.007 0.000 0.260 115 E C -0.401 176.069 176.600 -0.217 0.000 1.016 115 E CA -0.399 55.926 56.400 -0.126 0.000 0.924 115 E CB 0.588 30.221 29.700 -0.111 0.000 0.961 115 E HN 0.453 nan 8.360 nan 0.000 0.459 116 L N 2.885 123.935 121.223 -0.289 0.000 2.483 116 L HA 0.053 4.389 4.340 -0.007 0.000 0.275 116 L C 0.677 177.314 176.870 -0.389 0.000 1.220 116 L CA -0.313 54.251 54.840 -0.461 0.000 0.833 116 L CB 0.226 42.050 42.059 -0.391 0.000 1.102 116 L HN 0.598 nan 8.230 nan 0.000 0.490 117 A N 3.121 125.673 122.820 -0.447 0.000 2.548 117 A HA 0.153 4.469 4.320 -0.007 0.000 0.247 117 A C -0.076 177.142 177.584 -0.610 0.000 1.067 117 A CA -0.243 51.503 52.037 -0.486 0.000 0.757 117 A CB -0.019 18.733 19.000 -0.413 0.000 0.996 117 A HN 0.627 nan 8.150 nan 0.000 0.504 118 Q N 1.417 120.818 119.800 -0.665 0.000 2.271 118 Q HA 0.414 4.749 4.340 -0.007 0.000 0.258 118 Q C -1.225 174.362 176.000 -0.689 0.000 0.936 118 Q CA -0.025 55.465 55.803 -0.521 0.000 0.909 118 Q CB 1.295 29.862 28.738 -0.285 0.000 1.253 118 Q HN 0.769 nan 8.270 nan 0.000 0.440 119 Y N -0.189 120.054 120.300 -0.095 0.000 2.707 119 Y HA 0.371 4.916 4.550 -0.007 0.000 0.249 119 Y C 1.050 176.900 175.900 -0.083 0.000 1.166 119 Y CA 0.187 58.237 58.100 -0.083 0.000 1.184 119 Y CB 0.841 39.260 38.460 -0.068 0.000 1.240 119 Y HN 0.881 nan 8.280 nan 0.000 0.547 120 G N 0.614 109.418 108.800 0.007 0.000 2.698 120 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.225 120 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.225 120 G C 0.670 175.531 174.900 -0.066 0.000 1.345 120 G CA -0.036 45.048 45.100 -0.026 0.000 0.871 120 G HN 0.398 nan 8.290 nan 0.000 0.540 121 T N -2.082 112.423 114.554 -0.083 0.000 3.069 121 T HA 0.537 4.882 4.350 -0.007 0.000 0.252 121 T C 1.451 176.059 174.700 -0.152 0.000 1.053 121 T CA 1.169 63.194 62.100 -0.124 0.000 0.964 121 T CB -0.178 68.635 68.868 -0.093 0.000 1.005 121 T HN 2.079 nan 8.240 nan 0.000 0.532 122 S N 1.454 117.071 115.700 -0.138 0.000 2.584 122 S HA 0.184 4.650 4.470 -0.007 0.000 0.270 122 S C 1.140 175.581 174.600 -0.265 0.000 1.346 122 S CA -0.577 57.519 58.200 -0.172 0.000 1.018 122 S CB 0.515 63.630 63.200 -0.142 0.000 0.899 122 S HN 0.175 nan 8.310 nan 0.000 0.542 123 N N 1.354 119.832 118.700 -0.370 0.000 2.188 123 N HA -0.067 4.668 4.740 -0.007 0.000 0.184 123 N C 1.707 176.860 175.510 -0.594 0.000 1.018 123 N CA 1.662 54.380 53.050 -0.554 0.000 0.858 123 N CB -1.023 36.773 38.487 -1.151 0.000 0.989 123 N HN 0.758 nan 8.380 nan 0.000 0.426 124 T N -0.091 114.159 114.554 -0.507 0.000 2.770 124 T HA -0.023 4.323 4.350 -0.007 0.000 0.263 124 T C 1.849 176.517 174.700 -0.052 0.000 1.039 124 T CA 1.293 63.246 62.100 -0.246 0.000 1.142 124 T CB -0.603 68.156 68.868 -0.182 0.000 0.868 124 T HN 0.359 nan 8.240 nan 0.000 0.435 125 G N 1.312 110.054 108.800 -0.097 0.000 2.469 125 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.219 125 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.219 125 G C 1.718 176.635 174.900 0.028 0.000 1.150 125 G CA 0.605 45.695 45.100 -0.015 0.000 0.763 125 G HN 0.413 nan 8.290 nan 0.000 0.561 126 R N -1.167 119.266 120.500 -0.111 0.000 2.153 126 R HA 0.138 4.474 4.340 -0.007 0.000 0.218 126 R C 2.183 178.497 176.300 0.023 0.000 1.072 126 R CA 0.552 56.510 56.100 -0.237 0.000 0.990 126 R CB -0.348 29.450 30.300 -0.837 0.000 0.889 126 R HN 0.415 nan 8.270 nan 0.000 0.452 127 F N 2.001 122.023 119.950 0.120 0.000 2.113 127 F HA -0.149 4.373 4.527 -0.007 0.000 0.297 127 F C 1.852 177.799 175.800 0.245 0.000 1.103 127 F CA 1.539 59.757 58.000 0.363 0.000 1.248 127 F CB 0.073 39.326 39.000 0.422 0.000 0.999 127 F HN -0.220 nan 8.300 nan 0.000 0.475 128 K N -0.579 119.981 120.400 0.267 0.000 2.057 128 K HA -0.149 4.167 4.320 -0.007 0.000 0.207 128 K C 2.018 178.749 176.600 0.217 0.000 1.049 128 K CA 1.931 58.313 56.287 0.157 0.000 0.931 128 K CB -0.623 31.828 32.500 -0.083 0.000 0.714 128 K HN 0.258 nan 8.250 nan 0.000 0.440 129 T N 1.825 116.512 114.554 0.222 0.000 2.821 129 T HA -0.100 4.245 4.350 -0.007 0.000 0.267 129 T C 1.691 176.416 174.700 0.042 0.000 1.046 129 T CA 0.767 62.946 62.100 0.131 0.000 1.139 129 T CB -0.098 68.805 68.868 0.059 0.000 0.871 129 T HN 0.079 nan 8.240 nan 0.000 0.454 130 L N 0.606 121.860 121.223 0.052 0.000 2.056 130 L HA 0.017 4.353 4.340 -0.007 0.000 0.207 130 L C 2.089 178.965 176.870 0.009 0.000 1.078 130 L CA 1.600 56.467 54.840 0.043 0.000 0.749 130 L CB -0.989 41.153 42.059 0.138 0.000 0.901 130 L HN 0.283 nan 8.230 nan 0.000 0.433 131 Y N 0.799 120.999 120.300 -0.167 0.000 2.139 131 Y HA -0.326 4.220 4.550 -0.008 0.000 0.282 131 Y C 2.615 178.524 175.900 0.015 0.000 1.179 131 Y CA 2.250 60.263 58.100 -0.145 0.000 1.161 131 Y CB -0.362 37.996 38.460 -0.170 0.000 0.970 131 Y HN 0.195 nan 8.280 nan 0.000 0.511 132 R N -0.260 120.159 120.500 -0.134 0.000 2.073 132 R HA -0.116 4.219 4.340 -0.007 0.000 0.229 132 R C 2.239 178.542 176.300 0.004 0.000 1.120 132 R CA 1.243 57.279 56.100 -0.106 0.000 0.967 132 R CB -0.356 29.863 30.300 -0.135 0.000 0.862 132 R HN 0.334 nan 8.270 nan 0.000 0.436 133 E N 0.234 120.409 120.200 -0.043 0.000 2.097 133 E HA -0.159 4.186 4.350 -0.007 0.000 0.196 133 E C 1.883 178.467 176.600 -0.027 0.000 1.000 133 E CA 1.881 58.268 56.400 -0.021 0.000 0.804 133 E CB -0.513 29.174 29.700 -0.021 0.000 0.740 133 E HN 0.345 nan 8.360 nan 0.000 0.454 134 G N 0.661 109.424 108.800 -0.062 0.000 2.421 134 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.216 134 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.216 134 G C 1.621 176.416 174.900 -0.174 0.000 1.171 134 G CA 0.949 45.981 45.100 -0.112 0.000 0.775 134 G HN 0.300 nan 8.290 nan 0.000 0.543 135 L N 0.281 121.416 121.223 -0.147 0.000 2.042 135 L HA -0.121 4.214 4.340 -0.007 0.000 0.210 135 L C 2.885 179.750 176.870 -0.008 0.000 1.076 135 L CA 1.695 56.506 54.840 -0.049 0.000 0.749 135 L CB -0.411 41.604 42.059 -0.073 0.000 0.893 135 L HN 0.247 nan 8.230 nan 0.000 0.432 136 K N 0.442 120.893 120.400 0.086 0.000 2.009 136 K HA -0.217 4.099 4.320 -0.007 0.000 0.210 136 K C 1.820 178.406 176.600 -0.023 0.000 1.049 136 K CA 1.845 58.192 56.287 0.101 0.000 0.929 136 K CB -0.118 32.500 32.500 0.197 0.000 0.714 136 K HN 0.344 nan 8.250 nan 0.000 0.440 137 N N 0.754 119.414 118.700 -0.067 0.000 2.244 137 N HA -0.102 4.633 4.740 -0.007 0.000 0.183 137 N C 1.974 177.367 175.510 -0.195 0.000 1.016 137 N CA 0.980 53.968 53.050 -0.104 0.000 0.866 137 N CB -0.123 38.311 38.487 -0.088 0.000 0.980 137 N HN 0.259 nan 8.380 nan 0.000 0.430 138 R N -0.553 119.724 120.500 -0.372 0.000 2.062 138 R HA 0.009 4.345 4.340 -0.007 0.000 0.226 138 R C 0.996 176.935 176.300 -0.601 0.000 1.125 138 R CA 1.179 56.858 56.100 -0.700 0.000 0.966 138 R CB -0.001 29.454 30.300 -1.409 0.000 0.861 138 R HN 0.291 nan 8.270 nan 0.000 0.433 139 Y N -1.262 118.966 120.300 -0.119 0.000 2.453 139 Y HA 0.391 4.937 4.550 -0.007 0.000 0.247 139 Y C 0.568 176.400 175.900 -0.113 0.000 1.124 139 Y CA 0.031 58.073 58.100 -0.097 0.000 1.243 139 Y CB 1.011 39.405 38.460 -0.110 0.000 1.213 139 Y HN 0.155 nan 8.280 nan 0.000 0.523 140 G N 0.792 109.594 108.800 0.003 0.000 2.862 140 G HA2 0.030 3.986 3.960 -0.007 0.000 0.686 140 G HA3 0.030 3.986 3.960 -0.007 0.000 0.686 140 G C 0.764 175.601 174.900 -0.106 0.000 1.134 140 G CA -0.309 44.764 45.100 -0.045 0.000 0.791 140 G HN 0.547 nan 8.290 nan 0.000 0.592 141 A N 2.005 124.785 122.820 -0.068 0.000 1.902 141 A HA 0.119 4.435 4.320 -0.007 0.000 0.217 141 A C 2.639 180.129 177.584 -0.155 0.000 1.181 141 A CA 2.483 54.489 52.037 -0.052 0.000 0.623 141 A CB -0.297 18.828 19.000 0.209 0.000 0.818 141 A HN 1.814 nan 8.150 nan 0.000 0.443 142 L N -0.405 120.712 121.223 -0.177 0.000 1.991 142 L HA -0.246 4.090 4.340 -0.007 0.000 0.221 142 L C 2.505 179.213 176.870 -0.269 0.000 1.079 142 L CA 2.422 57.074 54.840 -0.313 0.000 0.778 142 L CB -0.430 41.344 42.059 -0.475 0.000 0.893 142 L HN 0.403 nan 8.230 nan 0.000 0.437 143 M N -1.338 118.146 119.600 -0.192 0.000 2.374 143 M HA -0.115 4.361 4.480 -0.007 0.000 0.264 143 M C 1.810 178.100 176.300 -0.017 0.000 1.067 143 M CA 0.836 56.132 55.300 -0.007 0.000 1.103 143 M CB -0.855 31.731 32.600 -0.023 0.000 1.402 143 M HN 0.357 nan 8.290 nan 0.000 0.444 144 Q N -0.104 119.569 119.800 -0.212 0.000 2.500 144 Q HA -0.036 4.300 4.340 -0.007 0.000 0.213 144 Q C 1.930 177.912 176.000 -0.029 0.000 0.974 144 Q CA 1.562 57.182 55.803 -0.305 0.000 0.918 144 Q CB -1.125 26.935 28.738 -1.129 0.000 0.980 144 Q HN 0.668 nan 8.270 nan 0.000 0.505 145 T N -3.030 111.571 114.554 0.079 0.000 3.081 145 T HA 0.177 4.523 4.350 -0.007 0.000 0.255 145 T C 1.049 175.863 174.700 0.189 0.000 1.113 145 T CA -0.256 61.947 62.100 0.173 0.000 1.082 145 T CB -0.010 68.971 68.868 0.187 0.000 0.939 145 T HN 0.051 nan 8.240 nan 0.000 0.506 146 I N 3.700 124.391 120.570 0.203 0.000 2.710 146 I HA 0.154 4.320 4.170 -0.007 0.000 0.286 146 I C 0.682 176.901 176.117 0.169 0.000 1.181 146 I CA -0.058 61.347 61.300 0.174 0.000 1.430 146 I CB 0.485 38.589 38.000 0.173 0.000 1.367 146 I HN 0.385 nan 8.210 nan 0.000 0.577 147 S N 4.292 120.095 115.700 0.171 0.000 2.638 147 S HA 0.963 5.429 4.470 -0.007 0.000 0.302 147 S C -0.374 174.322 174.600 0.161 0.000 1.096 147 S CA -0.416 57.883 58.200 0.164 0.000 0.953 147 S CB 2.378 65.680 63.200 0.169 0.000 1.107 147 S HN 0.878 nan 8.310 nan 0.000 0.503 148 G N -0.329 108.554 108.800 0.138 0.000 2.682 148 G HA2 0.607 4.563 3.960 -0.007 0.000 0.303 148 G HA3 0.607 4.563 3.960 -0.007 0.000 0.303 148 G C -1.929 173.011 174.900 0.068 0.000 1.341 148 G CA -0.575 44.611 45.100 0.143 0.000 0.784 148 G HN 0.979 nan 8.290 nan 0.000 0.497 149 V N 0.334 120.329 119.914 0.135 0.000 2.680 149 V HA 0.557 4.673 4.120 -0.007 0.000 0.309 149 V C -0.912 175.370 176.094 0.313 0.000 1.052 149 V CA -0.674 61.704 62.300 0.129 0.000 0.908 149 V CB 1.667 33.585 31.823 0.157 0.000 1.001 149 V HN 0.757 nan 8.190 nan 0.000 0.431 150 H N 3.386 122.571 119.070 0.191 0.000 2.489 150 H HA 0.475 5.027 4.556 -0.006 0.000 0.343 150 H C -1.646 173.835 175.328 0.255 0.000 1.086 150 H CA -0.593 55.573 56.048 0.196 0.000 1.198 150 H CB 2.178 32.034 29.762 0.156 0.000 1.490 150 H HN 0.675 nan 8.280 nan 0.000 0.504 151 Y N 3.193 123.641 120.300 0.246 0.000 2.328 151 Y HA 0.278 4.824 4.550 -0.008 0.000 0.333 151 Y C -1.007 175.012 175.900 0.198 0.000 0.958 151 Y CA -0.752 57.466 58.100 0.196 0.000 1.167 151 Y CB 0.733 39.297 38.460 0.173 0.000 1.151 151 Y HN 0.619 nan 8.280 nan 0.000 0.470 152 N N 5.848 124.467 118.700 -0.135 0.000 2.473 152 N HA 0.474 5.209 4.740 -0.007 0.000 0.291 152 N C -1.915 173.418 175.510 -0.295 0.000 1.083 152 N CA -0.569 52.430 53.050 -0.084 0.000 0.951 152 N CB 1.403 39.878 38.487 -0.020 0.000 1.164 152 N HN 0.528 nan 8.380 nan 0.000 0.480 153 F N 1.387 121.208 119.950 -0.214 0.000 2.588 153 F HA 0.413 4.936 4.527 -0.008 0.000 0.318 153 F C -1.191 174.609 175.800 -0.001 0.000 1.155 153 F CA -0.569 57.319 58.000 -0.187 0.000 0.967 153 F CB 1.254 40.199 39.000 -0.093 0.000 1.236 153 F HN 0.438 nan 8.300 nan 0.000 0.455 154 S N 6.462 121.778 115.700 -0.641 0.000 2.557 154 S HA 0.734 5.200 4.470 -0.007 0.000 0.291 154 S C -1.110 173.097 174.600 -0.656 0.000 1.116 154 S CA -0.857 57.074 58.200 -0.448 0.000 0.992 154 S CB 1.587 64.712 63.200 -0.126 0.000 1.028 154 S HN 0.770 nan 8.310 nan 0.000 0.484 155 L N 3.344 124.319 121.223 -0.413 0.000 2.417 155 L HA 0.440 4.775 4.340 -0.007 0.000 0.268 155 L C -1.886 174.875 176.870 -0.182 0.000 1.158 155 L CA -1.922 52.660 54.840 -0.431 0.000 0.819 155 L CB 0.409 42.070 42.059 -0.664 0.000 1.112 155 L HN 0.521 nan 8.230 nan 0.000 0.458 156 P HA 0.061 nan 4.420 nan 0.000 0.275 156 P C 0.465 177.778 177.300 0.021 0.000 1.228 156 P CA -0.542 62.525 63.100 -0.055 0.000 0.786 156 P CB 0.775 32.444 31.700 -0.053 0.000 0.927 157 M N 2.575 122.246 119.600 0.119 0.000 2.103 157 M HA -0.227 4.249 4.480 -0.007 0.000 0.255 157 M C 2.075 178.468 176.300 0.156 0.000 1.074 157 M CA 2.349 57.779 55.300 0.216 0.000 1.090 157 M CB -2.373 30.319 32.600 0.153 0.000 1.325 157 M HN 0.532 nan 8.290 nan 0.000 0.403 158 A N -0.906 121.963 122.820 0.083 0.000 2.032 158 A HA -0.229 4.087 4.320 -0.007 0.000 0.221 158 A C 2.131 179.746 177.584 0.052 0.000 1.165 158 A CA 1.582 53.655 52.037 0.061 0.000 0.645 158 A CB -1.127 17.896 19.000 0.038 0.000 0.807 158 A HN 0.495 nan 8.150 nan 0.000 0.453 159 F N -1.114 118.720 119.950 -0.193 0.000 2.146 159 F HA -0.105 4.418 4.527 -0.007 0.000 0.298 159 F C 1.921 177.549 175.800 -0.287 0.000 1.096 159 F CA 1.618 59.432 58.000 -0.309 0.000 1.275 159 F CB -0.359 38.270 39.000 -0.619 0.000 1.008 159 F HN 0.402 nan 8.300 nan 0.000 0.480 160 W N 0.571 121.957 121.300 0.144 0.000 2.388 160 W HA -0.103 4.553 4.660 -0.007 0.000 0.294 160 W C 2.549 179.025 176.519 -0.072 0.000 1.212 160 W CA 0.896 58.238 57.345 -0.005 0.000 1.271 160 W CB -0.669 28.812 29.460 0.034 0.000 1.126 160 W HN 0.028 nan 8.180 nan 0.000 0.535 161 Q N 0.279 120.176 119.800 0.162 0.000 2.020 161 Q HA -0.152 4.184 4.340 -0.007 0.000 0.202 161 Q C 2.392 178.408 176.000 0.025 0.000 0.982 161 Q CA 1.811 57.666 55.803 0.087 0.000 0.838 161 Q CB -0.593 28.193 28.738 0.081 0.000 0.899 161 Q HN 0.258 nan 8.270 nan 0.000 0.423 162 A N 0.326 123.152 122.820 0.011 0.000 2.248 162 A HA -0.052 4.263 4.320 -0.007 0.000 0.210 162 A C 0.862 178.438 177.584 -0.013 0.000 1.174 162 A CA 0.583 52.628 52.037 0.012 0.000 0.750 162 A CB -0.056 18.958 19.000 0.024 0.000 0.780 162 A HN 0.091 nan 8.150 nan 0.000 0.478 169 G N 4.238 113.035 108.800 -0.004 0.000 2.596 169 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.304 169 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.304 169 G C 1.214 176.109 174.900 -0.009 0.000 1.189 169 G CA 0.934 46.031 45.100 -0.005 0.000 0.986 169 G HN 2.075 nan 8.290 nan 0.000 0.548 170 A N -0.591 122.223 122.820 -0.009 0.000 2.172 170 A HA 0.212 4.528 4.320 -0.007 0.000 0.216 170 A C 1.823 179.396 177.584 -0.018 0.000 1.154 170 A CA 2.249 54.280 52.037 -0.011 0.000 0.701 170 A CB -0.300 18.696 19.000 -0.007 0.000 0.789 170 A HN 0.541 nan 8.150 nan 0.000 0.465 171 D N -0.323 120.064 120.400 -0.022 0.000 2.347 171 D HA 0.185 4.820 4.640 -0.007 0.000 0.213 171 D C 1.942 178.212 176.300 -0.050 0.000 0.985 171 D CA 0.955 54.936 54.000 -0.032 0.000 0.879 171 D CB 0.061 40.844 40.800 -0.029 0.000 0.919 171 D HN 0.435 nan 8.370 nan 0.000 0.526 172 A N 1.533 124.325 122.820 -0.047 0.000 1.855 172 A HA -0.136 4.179 4.320 -0.007 0.000 0.213 172 A C 2.059 179.575 177.584 -0.115 0.000 1.195 172 A CA 1.431 53.428 52.037 -0.067 0.000 0.610 172 A CB -0.421 18.561 19.000 -0.030 0.000 0.837 172 A HN 0.239 nan 8.150 nan 0.000 0.444 173 K N 0.121 120.474 120.400 -0.078 0.000 2.160 173 K HA -0.204 4.111 4.320 -0.007 0.000 0.206 173 K C 1.475 178.017 176.600 -0.096 0.000 1.047 173 K CA 1.959 58.197 56.287 -0.081 0.000 0.930 173 K CB -0.270 32.209 32.500 -0.036 0.000 0.720 173 K HN 0.576 nan 8.250 nan 0.000 0.450 174 E N 0.209 120.363 120.200 -0.077 0.000 2.122 174 E HA -0.098 4.247 4.350 -0.007 0.000 0.190 174 E C 2.029 178.570 176.600 -0.099 0.000 0.977 174 E CA 0.656 57.024 56.400 -0.054 0.000 0.820 174 E CB 0.277 29.962 29.700 -0.026 0.000 0.770 174 E HN 0.178 nan 8.360 nan 0.000 0.462 175 K N 0.597 120.905 120.400 -0.153 0.000 2.116 175 K HA 0.000 4.316 4.320 -0.007 0.000 0.203 175 K C 1.976 178.312 176.600 -0.440 0.000 1.052 175 K CA 0.467 56.634 56.287 -0.200 0.000 0.952 175 K CB -0.401 32.008 32.500 -0.152 0.000 0.729 175 K HN 0.156 nan 8.250 nan 0.000 0.446 176 I N 0.550 120.745 120.570 -0.625 0.000 2.179 176 I HA -0.249 3.916 4.170 -0.007 0.000 0.242 176 I C 2.525 178.253 176.117 -0.647 0.000 1.088 176 I CA 1.581 62.200 61.300 -1.135 0.000 1.357 176 I CB -0.343 37.122 38.000 -0.892 0.000 1.051 176 I HN 0.223 nan 8.210 nan 0.000 0.409 177 S N 0.709 116.237 115.700 -0.287 0.000 2.359 177 S HA -0.224 4.242 4.470 -0.007 0.000 0.224 177 S C 2.208 176.792 174.600 -0.027 0.000 1.035 177 S CA 1.571 59.699 58.200 -0.120 0.000 1.018 177 S CB -0.412 62.783 63.200 -0.008 0.000 0.876 177 S HN 0.567 nan 8.310 nan 0.000 0.448 178 A N 1.073 123.896 122.820 0.005 0.000 2.015 178 A HA 0.143 4.458 4.320 -0.007 0.000 0.219 178 A C 2.234 179.857 177.584 0.064 0.000 1.163 178 A CA 1.571 53.681 52.037 0.122 0.000 0.646 178 A CB -1.118 17.908 19.000 0.043 0.000 0.806 178 A HN 0.522 nan 8.150 nan 0.000 0.448 179 G N -1.488 107.237 108.800 -0.125 0.000 2.394 179 G HA2 -0.150 3.805 3.960 -0.007 0.000 0.214 179 G HA3 -0.150 3.805 3.960 -0.007 0.000 0.214 179 G C 1.418 176.341 174.900 0.037 0.000 1.176 179 G CA 1.042 46.118 45.100 -0.041 0.000 0.786 179 G HN 0.480 nan 8.290 nan 0.000 0.533 180 Y N -0.038 120.271 120.300 0.015 0.000 2.224 180 Y HA 0.062 4.608 4.550 -0.007 0.000 0.289 180 Y C 2.465 178.320 175.900 -0.076 0.000 1.146 180 Y CA 0.388 58.469 58.100 -0.031 0.000 1.182 180 Y CB -0.499 37.847 38.460 -0.191 0.000 0.983 180 Y HN 0.153 nan 8.280 nan 0.000 0.524 181 F N -0.244 119.795 119.950 0.147 0.000 2.234 181 F HA -0.127 4.396 4.527 -0.007 0.000 0.299 181 F C 2.564 178.425 175.800 0.102 0.000 1.087 181 F CA 1.190 59.255 58.000 0.107 0.000 1.340 181 F CB -0.589 38.467 39.000 0.094 0.000 1.031 181 F HN -0.055 nan 8.300 nan 0.000 0.500 182 R N 0.465 121.127 120.500 0.269 0.000 2.081 182 R HA -0.141 4.195 4.340 -0.007 0.000 0.235 182 R C 2.126 178.512 176.300 0.144 0.000 1.131 182 R CA 1.657 57.859 56.100 0.171 0.000 0.960 182 R CB -0.691 29.680 30.300 0.117 0.000 0.856 182 R HN 0.177 nan 8.270 nan 0.000 0.436 183 V N 1.791 121.795 119.914 0.150 0.000 2.252 183 V HA -0.304 3.812 4.120 -0.007 0.000 0.249 183 V C 2.518 178.703 176.094 0.152 0.000 1.056 183 V CA 2.176 64.553 62.300 0.128 0.000 1.022 183 V CB -0.405 31.536 31.823 0.196 0.000 0.641 183 V HN 0.337 nan 8.190 nan 0.000 0.445 184 I N -0.772 119.884 120.570 0.143 0.000 2.118 184 I HA -0.322 3.844 4.170 -0.007 0.000 0.241 184 I C 2.788 179.052 176.117 0.246 0.000 1.070 184 I CA 1.856 63.219 61.300 0.104 0.000 1.327 184 I CB -0.501 37.452 38.000 -0.078 0.000 1.034 184 I HN 0.227 nan 8.210 nan 0.000 0.405 185 R N 0.566 121.194 120.500 0.214 0.000 2.094 185 R HA -0.189 4.147 4.340 -0.007 0.000 0.239 185 R C 2.207 178.667 176.300 0.267 0.000 1.137 185 R CA 1.809 58.046 56.100 0.227 0.000 0.943 185 R CB -0.379 30.028 30.300 0.178 0.000 0.850 185 R HN 0.410 nan 8.270 nan 0.000 0.433 186 N N -0.001 118.842 118.700 0.238 0.000 2.120 186 N HA -0.212 4.524 4.740 -0.007 0.000 0.188 186 N C 1.546 177.275 175.510 0.365 0.000 1.024 186 N CA 1.186 54.407 53.050 0.285 0.000 0.852 186 N CB -0.454 38.160 38.487 0.212 0.000 1.003 186 N HN 0.294 nan 8.380 nan 0.000 0.424 187 Y N 0.629 121.071 120.300 0.237 0.000 2.128 187 Y HA -0.283 4.262 4.550 -0.008 0.000 0.284 187 Y C 2.052 178.201 175.900 0.416 0.000 1.154 187 Y CA 1.624 59.920 58.100 0.327 0.000 1.149 187 Y CB -0.745 37.836 38.460 0.200 0.000 0.976 187 Y HN 0.025 nan 8.280 nan 0.000 0.505 188 Y N 0.283 120.828 120.300 0.407 0.000 2.207 188 Y HA -0.240 4.306 4.550 -0.007 0.000 0.287 188 Y C 2.668 178.797 175.900 0.381 0.000 1.156 188 Y CA 2.130 60.441 58.100 0.352 0.000 1.182 188 Y CB -0.275 38.310 38.460 0.208 0.000 0.979 188 Y HN 0.075 nan 8.280 nan 0.000 0.521 189 R N -1.726 118.912 120.500 0.230 0.000 2.062 189 R HA -0.057 4.279 4.340 -0.007 0.000 0.226 189 R C 1.010 177.082 176.300 -0.380 0.000 1.125 189 R CA 1.547 57.518 56.100 -0.216 0.000 0.966 189 R CB -0.197 29.612 30.300 -0.818 0.000 0.861 189 R HN 0.243 nan 8.270 nan 0.000 0.433 190 F N -2.011 118.014 119.950 0.125 0.000 2.728 190 F HA 0.332 4.854 4.527 -0.007 0.000 0.314 190 F C 1.843 177.095 175.800 -0.914 0.000 1.094 190 F CA -0.249 57.549 58.000 -0.338 0.000 1.217 190 F CB 0.172 39.211 39.000 0.064 0.000 1.056 190 F HN 0.012 nan 8.300 nan 0.000 0.577 191 G N 0.912 109.470 108.800 -0.403 0.000 2.559 191 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.216 191 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.216 191 G C 1.321 175.463 174.900 -1.262 0.000 1.126 191 G CA 0.390 45.150 45.100 -0.566 0.000 0.778 191 G HN 0.595 nan 8.290 nan 0.000 0.543 192 W N 0.198 120.546 121.300 -1.587 0.000 2.538 192 W HA -0.010 4.645 4.660 -0.007 0.000 0.254 192 W C 1.479 177.606 176.519 -0.654 0.000 1.249 192 W CA 0.398 56.795 57.345 -1.580 0.000 1.253 192 W CB -1.019 27.683 29.460 -1.265 0.000 1.130 192 W HN 0.087 nan 8.180 nan 0.000 0.618 193 V N 2.251 121.682 119.914 -0.804 0.000 2.626 193 V HA -0.259 3.857 4.120 -0.007 0.000 0.252 193 V C 2.142 178.041 176.094 -0.326 0.000 1.067 193 V CA 1.615 63.652 62.300 -0.438 0.000 1.081 193 V CB -0.309 31.126 31.823 -0.647 0.000 0.686 193 V HN 0.141 nan 8.190 nan 0.000 0.468 194 I N 1.268 121.623 120.570 -0.357 0.000 2.113 194 I HA -0.088 4.077 4.170 -0.007 0.000 0.238 194 I C 0.051 176.126 176.117 -0.070 0.000 1.070 194 I CA 1.806 63.021 61.300 -0.142 0.000 1.332 194 I CB -1.599 36.446 38.000 0.074 0.000 1.044 194 I HN 0.349 nan 8.210 nan 0.000 0.402 195 P HA -0.222 nan 4.420 nan 0.000 0.220 195 P C 1.554 178.855 177.300 0.001 0.000 1.148 195 P CA 1.555 64.707 63.100 0.088 0.000 0.803 195 P CB -0.224 31.597 31.700 0.202 0.000 0.782 196 Y N 1.121 121.350 120.300 -0.118 0.000 2.128 196 Y HA -0.201 4.345 4.550 -0.006 0.000 0.284 196 Y C 2.360 178.043 175.900 -0.361 0.000 1.154 196 Y CA 1.679 59.682 58.100 -0.161 0.000 1.149 196 Y CB -1.077 37.332 38.460 -0.084 0.000 0.976 196 Y HN -0.227 nan 8.280 nan 0.000 0.505 197 L N -2.044 118.796 121.223 -0.639 0.000 2.068 197 L HA -0.115 4.221 4.340 -0.007 0.000 0.204 197 L C 1.385 177.548 176.870 -1.179 0.000 1.076 197 L CA 1.017 55.168 54.840 -1.148 0.000 0.753 197 L CB -0.320 40.695 42.059 -1.740 0.000 0.910 197 L HN 0.143 nan 8.230 nan 0.000 0.439 198 F N -0.690 118.932 119.950 -0.547 0.000 2.706 198 F HA 0.325 4.848 4.527 -0.006 0.000 0.313 198 F C 1.481 177.236 175.800 -0.074 0.000 1.096 198 F CA -0.987 56.651 58.000 -0.603 0.000 1.219 198 F CB -0.852 37.861 39.000 -0.477 0.000 1.051 198 F HN -0.161 nan 8.300 nan 0.000 0.568 199 G N 0.794 109.642 108.800 0.080 0.000 2.353 199 G HA2 0.345 4.300 3.960 -0.007 0.000 0.239 199 G HA3 0.345 4.300 3.960 -0.007 0.000 0.239 199 G C 0.246 175.273 174.900 0.212 0.000 1.295 199 G CA 0.421 45.615 45.100 0.157 0.000 0.884 199 G HN 0.391 nan 8.290 nan 0.000 0.537 200 A N 1.454 124.397 122.820 0.205 0.000 3.106 200 A HA 0.559 4.875 4.320 -0.007 0.000 0.227 200 A C 0.498 178.144 177.584 0.103 0.000 0.920 200 A CA 0.279 52.416 52.037 0.166 0.000 1.088 200 A CB 0.095 19.180 19.000 0.142 0.000 1.233 200 A HN 1.583 nan 8.150 nan 0.000 0.503 201 S N -0.681 115.095 115.700 0.126 0.000 2.539 201 S HA 0.336 4.802 4.470 -0.007 0.000 0.185 201 S C -2.271 172.416 174.600 0.146 0.000 1.181 201 S CA -0.581 57.691 58.200 0.120 0.000 1.216 201 S CB 0.637 63.913 63.200 0.128 0.000 1.476 201 S HN 0.170 nan 8.310 nan 0.000 0.395 202 P HA 0.276 nan 4.420 nan 0.000 0.237 202 P C 0.390 177.839 177.300 0.248 0.000 1.178 202 P CA 0.568 63.777 63.100 0.182 0.000 0.766 202 P CB 0.062 31.846 31.700 0.139 0.000 0.876 203 A N -0.308 122.634 122.820 0.203 0.000 2.454 203 A HA 0.780 5.096 4.320 -0.007 0.000 0.302 203 A C -1.197 176.472 177.584 0.141 0.000 1.079 203 A CA -0.811 51.363 52.037 0.228 0.000 0.731 203 A CB 1.413 20.514 19.000 0.168 0.000 1.299 203 A HN 0.063 nan 8.150 nan 0.000 0.413 204 I N 0.568 121.207 120.570 0.115 0.000 2.752 204 I HA 0.450 4.616 4.170 -0.007 0.000 0.295 204 I C 0.000 176.090 176.117 -0.045 0.000 1.219 204 I CA -0.341 60.944 61.300 -0.025 0.000 1.030 204 I CB 2.204 40.173 38.000 -0.051 0.000 1.259 204 I HN 0.696 nan 8.210 nan 0.000 0.423 205 S N 3.190 118.833 115.700 -0.095 0.000 2.562 205 S HA 0.087 4.553 4.470 -0.007 0.000 0.281 205 S C 1.324 175.879 174.600 -0.075 0.000 1.333 205 S CA 0.279 58.479 58.200 -0.000 0.000 1.052 205 S CB 1.008 64.244 63.200 0.061 0.000 0.884 205 S HN 0.747 nan 8.310 nan 0.000 0.506 206 S N 3.392 119.034 115.700 -0.097 0.000 2.447 206 S HA -0.121 4.345 4.470 -0.007 0.000 0.233 206 S C 1.979 176.441 174.600 -0.230 0.000 1.006 206 S CA 1.067 59.048 58.200 -0.365 0.000 0.957 206 S CB -0.887 62.209 63.200 -0.174 0.000 0.773 206 S HN 0.971 nan 8.310 nan 0.000 0.507 207 S N 0.868 116.450 115.700 -0.196 0.000 2.442 207 S HA 0.006 4.472 4.470 -0.007 0.000 0.236 207 S C 1.267 175.718 174.600 -0.248 0.000 1.007 207 S CA 0.588 58.563 58.200 -0.375 0.000 0.965 207 S CB -0.861 61.798 63.200 -0.902 0.000 0.773 207 S HN 0.466 nan 8.310 nan 0.000 0.504 208 F N 1.593 121.372 119.950 -0.286 0.000 2.789 208 F HA 0.458 4.980 4.527 -0.007 0.000 0.300 208 F C 1.049 176.732 175.800 -0.196 0.000 1.132 208 F CA -0.450 57.426 58.000 -0.207 0.000 1.404 208 F CB -0.245 38.662 39.000 -0.154 0.000 1.114 208 F HN 0.127 nan 8.300 nan 0.000 0.584 216 L N 2.768 124.008 121.223 0.028 0.000 2.360 216 L HA 0.530 4.866 4.340 -0.007 0.000 0.271 216 L C -2.229 174.520 176.870 -0.201 0.000 1.057 216 L CA -2.375 52.348 54.840 -0.196 0.000 0.803 216 L CB 0.733 42.468 42.059 -0.539 0.000 1.207 216 L HN -0.032 nan 8.230 nan 0.000 0.445 217 P HA -0.026 nan 4.420 nan 0.000 0.301 217 P C -0.468 176.743 177.300 -0.149 0.000 1.560 217 P CA 0.123 63.137 63.100 -0.143 0.000 0.784 217 P CB -0.558 31.070 31.700 -0.119 0.000 1.715 218 F N 1.224 121.135 119.950 -0.064 0.000 2.607 218 F HA -0.018 4.505 4.527 -0.007 0.000 0.374 218 F C 1.521 177.133 175.800 -0.313 0.000 1.104 218 F CA 0.467 58.379 58.000 -0.147 0.000 1.296 218 F CB 0.173 39.152 39.000 -0.035 0.000 1.085 218 F HN -0.027 nan 8.300 nan 0.000 0.584 219 E N 3.658 123.681 120.200 -0.295 0.000 2.313 219 E HA 0.292 4.637 4.350 -0.007 0.000 0.272 219 E C -0.437 175.880 176.600 -0.473 0.000 1.038 219 E CA -0.417 55.665 56.400 -0.531 0.000 0.863 219 E CB 1.344 30.397 29.700 -1.078 0.000 1.060 219 E HN 0.507 nan 8.360 nan 0.000 0.402 220 K N 0.710 120.906 120.400 -0.340 0.000 2.340 220 K HA 0.560 4.876 4.320 -0.007 0.000 0.244 220 K C -0.378 176.167 176.600 -0.092 0.000 0.973 220 K CA -0.705 55.389 56.287 -0.323 0.000 0.828 220 K CB 1.964 34.183 32.500 -0.467 0.000 1.226 220 K HN 0.266 nan 8.250 nan 0.000 0.437 221 T N 0.782 115.323 114.554 -0.022 0.000 2.924 221 T HA 0.240 4.586 4.350 -0.007 0.000 0.291 221 T C 1.131 175.854 174.700 0.038 0.000 1.045 221 T CA -0.342 61.789 62.100 0.051 0.000 1.015 221 T CB 1.710 70.648 68.868 0.118 0.000 1.103 221 T HN 0.747 nan 8.240 nan 0.000 0.496 222 E N 0.435 120.657 120.200 0.037 0.000 2.333 222 E HA -0.110 4.236 4.350 -0.007 0.000 0.198 222 E C 1.931 178.557 176.600 0.043 0.000 1.007 222 E CA 1.625 58.043 56.400 0.030 0.000 0.845 222 E CB -0.673 29.038 29.700 0.019 0.000 0.766 222 E HN 0.655 nan 8.360 nan 0.000 0.507 223 S N -2.413 113.324 115.700 0.060 0.000 2.556 223 S HA 0.431 4.897 4.470 -0.007 0.000 0.216 223 S C 1.882 176.554 174.600 0.120 0.000 0.970 223 S CA 0.852 59.090 58.200 0.062 0.000 0.912 223 S CB 0.318 63.554 63.200 0.059 0.000 0.790 223 S HN 1.617 nan 8.310 nan 0.000 0.504 224 G N 1.457 110.351 108.800 0.156 0.000 2.132 224 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.228 224 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.228 224 G C -0.156 174.942 174.900 0.329 0.000 1.000 224 G CA 0.188 45.448 45.100 0.267 0.000 0.693 224 G HN 0.580 nan 8.290 nan 0.000 0.515 225 M N 1.141 120.892 119.600 0.253 0.000 2.105 225 M HA 0.577 5.053 4.480 -0.007 0.000 0.350 225 M C -0.511 175.979 176.300 0.317 0.000 1.308 225 M CA -0.555 54.904 55.300 0.264 0.000 1.108 225 M CB 0.210 32.932 32.600 0.203 0.000 1.622 225 M HN 0.111 nan 8.290 nan 0.000 0.468 226 Y N 5.328 125.630 120.300 0.004 0.000 2.323 226 Y HA 0.502 5.048 4.550 -0.008 0.000 0.331 226 Y C -0.476 175.502 175.900 0.131 0.000 1.092 226 Y CA -0.636 57.394 58.100 -0.118 0.000 1.150 226 Y CB 0.788 38.849 38.460 -0.665 0.000 1.200 226 Y HN 0.613 nan 8.280 nan 0.000 0.472 227 Y N -0.183 120.299 120.300 0.303 0.000 2.638 227 Y HA 0.796 5.342 4.550 -0.006 0.000 0.335 227 Y C -2.270 173.880 175.900 0.418 0.000 1.155 227 Y CA -1.898 56.416 58.100 0.356 0.000 1.046 227 Y CB 1.023 39.586 38.460 0.172 0.000 1.303 227 Y HN 0.384 nan 8.280 nan 0.000 0.460 228 L N 3.377 124.850 121.223 0.416 0.000 2.322 228 L HA 0.496 4.831 4.340 -0.007 0.000 0.281 228 L C -1.661 175.339 176.870 0.217 0.000 1.014 228 L CA -2.085 52.843 54.840 0.148 0.000 0.815 228 L CB 2.393 44.475 42.059 0.038 0.000 1.247 228 L HN 0.533 nan 8.230 nan 0.000 0.421 229 P HA -0.157 nan 4.420 nan 0.000 0.218 229 P C 0.444 177.554 177.300 -0.315 0.000 1.149 229 P CA 1.509 64.515 63.100 -0.156 0.000 0.817 229 P CB 0.131 31.517 31.700 -0.523 0.000 0.785 230 Y N -1.211 119.157 120.300 0.114 0.000 2.557 230 Y HA 0.520 5.066 4.550 -0.007 0.000 0.247 230 Y C 1.322 177.270 175.900 0.081 0.000 1.164 230 Y CA -1.120 57.028 58.100 0.080 0.000 1.218 230 Y CB -0.590 37.906 38.460 0.059 0.000 1.210 230 Y HN -0.108 nan 8.280 nan 0.000 0.529 231 A N 0.491 123.434 122.820 0.206 0.000 2.386 231 A HA 0.397 4.713 4.320 -0.007 0.000 0.248 231 A C 1.364 179.040 177.584 0.154 0.000 1.082 231 A CA 0.680 52.823 52.037 0.178 0.000 0.789 231 A CB 0.302 19.408 19.000 0.177 0.000 1.025 231 A HN 0.412 nan 8.150 nan 0.000 0.490 232 T N -2.092 112.551 114.554 0.147 0.000 3.111 232 T HA 0.271 4.616 4.350 -0.007 0.000 0.236 232 T C 0.764 175.554 174.700 0.150 0.000 0.984 232 T CA 0.831 63.003 62.100 0.120 0.000 1.195 232 T CB -0.098 68.827 68.868 0.096 0.000 0.929 232 T HN 0.992 nan 8.240 nan 0.000 0.431 233 S N 0.471 116.279 115.700 0.179 0.000 2.383 233 S HA 0.472 4.937 4.470 -0.007 0.000 0.196 233 S C 0.674 175.404 174.600 0.217 0.000 1.364 233 S CA -0.701 57.620 58.200 0.201 0.000 1.212 233 S CB -0.245 63.092 63.200 0.228 0.000 1.171 233 S HN 0.426 nan 8.310 nan 0.000 0.456 234 L N 2.880 124.225 121.223 0.202 0.000 2.191 234 L HA -0.062 4.274 4.340 -0.007 0.000 0.212 234 L C 2.747 179.738 176.870 0.202 0.000 1.103 234 L CA 1.082 56.046 54.840 0.206 0.000 0.769 234 L CB -0.373 41.816 42.059 0.216 0.000 0.908 234 L HN 0.612 nan 8.230 nan 0.000 0.438 235 R N 1.048 121.667 120.500 0.198 0.000 2.103 235 R HA -0.191 4.144 4.340 -0.007 0.000 0.242 235 R C 2.135 178.609 176.300 0.291 0.000 1.142 235 R CA 1.556 57.786 56.100 0.217 0.000 0.960 235 R CB -0.194 30.230 30.300 0.206 0.000 0.858 235 R HN 0.364 nan 8.270 nan 0.000 0.439 236 L N 1.194 122.601 121.223 0.307 0.000 2.395 236 L HA 0.028 4.363 4.340 -0.007 0.000 0.218 236 L C 1.327 178.439 176.870 0.404 0.000 1.130 236 L CA 0.209 55.267 54.840 0.364 0.000 0.826 236 L CB -0.271 42.005 42.059 0.363 0.000 0.941 236 L HN 0.258 nan 8.230 nan 0.000 0.451 237 S N -1.255 114.628 115.700 0.305 0.000 2.626 237 S HA -0.024 4.442 4.470 -0.007 0.000 0.257 237 S C 0.953 175.615 174.600 0.102 0.000 1.288 237 S CA -0.554 57.781 58.200 0.224 0.000 0.980 237 S CB 0.759 64.061 63.200 0.169 0.000 0.975 237 S HN 0.117 nan 8.310 nan 0.000 0.577 238 D N 0.248 120.619 120.400 -0.048 0.000 2.263 238 D HA -0.035 4.601 4.640 -0.007 0.000 0.208 238 D C 1.720 177.858 176.300 -0.270 0.000 0.971 238 D CA 0.905 54.709 54.000 -0.326 0.000 0.867 238 D CB -0.205 40.493 40.800 -0.171 0.000 0.929 238 D HN 0.477 nan 8.370 nan 0.000 0.492 239 L N -0.099 121.085 121.223 -0.065 0.000 2.313 239 L HA 0.026 4.362 4.340 -0.007 0.000 0.214 239 L C 2.388 179.265 176.870 0.012 0.000 1.119 239 L CA 0.816 55.654 54.840 -0.003 0.000 0.809 239 L CB -0.142 41.980 42.059 0.106 0.000 0.933 239 L HN -0.000 nan 8.230 nan 0.000 0.449 240 G N -0.929 107.892 108.800 0.035 0.000 2.838 240 G HA2 -0.014 3.941 3.960 -0.007 0.000 0.210 240 G HA3 -0.014 3.941 3.960 -0.007 0.000 0.210 240 G C 0.107 175.106 174.900 0.164 0.000 1.153 240 G CA 0.132 45.310 45.100 0.131 0.000 0.778 240 G HN 0.396 nan 8.290 nan 0.000 0.539 241 Y N -1.925 118.332 120.300 -0.071 0.000 2.534 241 Y HA 0.568 5.114 4.550 -0.007 0.000 0.345 241 Y C 0.841 176.612 175.900 -0.215 0.000 1.031 241 Y CA -0.622 57.370 58.100 -0.180 0.000 1.022 241 Y CB 1.061 39.285 38.460 -0.393 0.000 1.292 241 Y HN 0.004 nan 8.280 nan 0.000 0.459 242 T N -1.808 112.648 114.554 -0.164 0.000 3.039 242 T HA 0.130 4.475 4.350 -0.007 0.000 0.250 242 T C 0.483 175.020 174.700 -0.271 0.000 1.052 242 T CA 0.272 62.245 62.100 -0.213 0.000 1.125 242 T CB -0.304 68.473 68.868 -0.153 0.000 0.908 242 T HN 0.535 nan 8.240 nan 0.000 0.473 243 N N 2.090 120.573 118.700 -0.362 0.000 2.231 243 N HA 0.204 4.940 4.740 -0.007 0.000 0.223 243 N C -0.332 175.224 175.510 0.076 0.000 1.329 243 N CA 0.237 53.126 53.050 -0.268 0.000 0.889 243 N CB 0.197 38.652 38.487 -0.053 0.000 1.125 243 N HN 0.407 nan 8.380 nan 0.000 0.447 244 K N 0.119 120.620 120.400 0.168 0.000 2.234 244 K HA 0.210 4.526 4.320 -0.007 0.000 0.277 244 K C -0.246 176.526 176.600 0.287 0.000 1.038 244 K CA -0.524 55.899 56.287 0.227 0.000 0.888 244 K CB 0.800 33.431 32.500 0.218 0.000 1.091 244 K HN 0.577 nan 8.250 nan 0.000 0.467 245 S N 2.466 118.359 115.700 0.321 0.000 2.549 245 S HA -0.077 4.388 4.470 -0.007 0.000 0.286 245 S C 1.297 176.065 174.600 0.280 0.000 1.314 245 S CA -0.258 58.170 58.200 0.381 0.000 1.062 245 S CB 0.968 64.388 63.200 0.367 0.000 0.865 245 S HN 0.756 nan 8.310 nan 0.000 0.498 246 Q N 2.826 122.793 119.800 0.280 0.000 2.135 246 Q HA -0.173 4.163 4.340 -0.007 0.000 0.204 246 Q C 2.035 178.152 176.000 0.194 0.000 0.981 246 Q CA 1.913 57.849 55.803 0.222 0.000 0.856 246 Q CB -0.848 28.064 28.738 0.291 0.000 0.902 246 Q HN 0.777 nan 8.270 nan 0.000 0.425 247 S N 1.212 117.069 115.700 0.262 0.000 2.370 247 S HA -0.200 4.265 4.470 -0.007 0.000 0.226 247 S C 1.637 176.317 174.600 0.134 0.000 1.033 247 S CA 1.646 59.966 58.200 0.200 0.000 1.011 247 S CB -0.293 63.076 63.200 0.281 0.000 0.852 247 S HN 0.497 nan 8.310 nan 0.000 0.457 248 N N 1.169 119.962 118.700 0.153 0.000 2.188 248 N HA 0.120 4.856 4.740 -0.007 0.000 0.184 248 N C 1.535 177.094 175.510 0.083 0.000 1.018 248 N CA 0.950 54.071 53.050 0.118 0.000 0.858 248 N CB -0.493 38.075 38.487 0.135 0.000 0.989 248 N HN 0.389 nan 8.380 nan 0.000 0.426 249 L N -0.470 120.803 121.223 0.084 0.000 2.633 249 L HA -0.002 4.333 4.340 -0.007 0.000 0.235 249 L C 1.001 177.876 176.870 0.008 0.000 1.163 249 L CA 0.679 55.547 54.840 0.048 0.000 0.859 249 L CB -0.629 41.458 42.059 0.047 0.000 0.973 249 L HN 0.367 nan 8.230 nan 0.000 0.451 250 G N 0.512 109.315 108.800 0.004 0.000 2.143 250 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.249 250 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.249 250 G C 0.199 175.048 174.900 -0.086 0.000 0.981 250 G CA -0.199 44.883 45.100 -0.029 0.000 0.665 250 G HN 0.285 nan 8.290 nan 0.000 0.528 251 I N 2.295 122.799 120.570 -0.111 0.000 2.556 251 I HA 0.430 4.596 4.170 -0.007 0.000 0.284 251 I C 1.269 177.167 176.117 -0.366 0.000 1.114 251 I CA 1.096 62.252 61.300 -0.240 0.000 1.418 251 I CB 0.994 38.849 38.000 -0.241 0.000 1.394 251 I HN 0.359 nan 8.210 nan 0.000 0.552 252 T N 2.364 116.632 114.554 -0.476 0.000 2.926 252 T HA 0.583 4.929 4.350 -0.007 0.000 0.289 252 T C -0.327 173.908 174.700 -0.775 0.000 1.054 252 T CA -0.542 61.253 62.100 -0.509 0.000 1.015 252 T CB 1.407 70.134 68.868 -0.234 0.000 1.167 252 T HN 0.234 nan 8.240 nan 0.000 0.526 253 F N 0.855 120.746 119.950 -0.098 0.000 2.749 253 F HA 0.436 4.959 4.527 -0.007 0.000 0.380 253 F C 1.041 176.609 175.800 -0.386 0.000 1.365 253 F CA -0.967 56.909 58.000 -0.208 0.000 1.186 253 F CB 0.102 39.150 39.000 0.079 0.000 1.080 253 F HN 0.437 nan 8.300 nan 0.000 0.513 254 N N 0.187 118.681 118.700 -0.342 0.000 2.407 254 N HA 0.058 4.793 4.740 -0.007 0.000 0.182 254 N C -0.368 174.926 175.510 -0.360 0.000 1.079 254 N CA 0.434 53.338 53.050 -0.244 0.000 0.882 254 N CB 0.801 39.210 38.487 -0.131 0.000 1.106 254 N HN 0.360 nan 8.380 nan 0.000 0.461 255 D N -0.722 119.338 120.400 -0.565 0.000 2.977 255 D HA 0.157 4.793 4.640 -0.007 0.000 0.220 255 D C 0.472 176.573 176.300 -0.333 0.000 1.267 255 D CA -0.548 53.238 54.000 -0.356 0.000 0.884 255 D CB 1.398 42.122 40.800 -0.127 0.000 1.667 255 D HN -0.226 nan 8.370 nan 0.000 0.536 256 L N 4.309 125.537 121.223 0.010 0.000 1.970 256 L HA -0.075 4.261 4.340 -0.007 0.000 0.212 256 L C 1.656 178.672 176.870 0.244 0.000 1.071 256 L CA 1.801 56.842 54.840 0.335 0.000 0.751 256 L CB -0.810 41.473 42.059 0.374 0.000 0.889 256 L HN 0.761 nan 8.230 nan 0.000 0.432 257 Y N 0.464 120.811 120.300 0.080 0.000 2.151 257 Y HA -0.328 4.218 4.550 -0.007 0.000 0.284 257 Y C 2.544 178.452 175.900 0.013 0.000 1.166 257 Y CA 2.294 60.420 58.100 0.044 0.000 1.163 257 Y CB -0.158 38.310 38.460 0.013 0.000 0.974 257 Y HN 0.397 nan 8.280 nan 0.000 0.511 258 E N -1.405 118.896 120.200 0.168 0.000 2.058 258 E HA -0.306 4.039 4.350 -0.007 0.000 0.194 258 E C 1.961 178.538 176.600 -0.038 0.000 0.997 258 E CA 1.616 58.045 56.400 0.048 0.000 0.801 258 E CB -0.516 29.162 29.700 -0.035 0.000 0.746 258 E HN 0.647 nan 8.360 nan 0.000 0.450 259 Y N 0.821 121.026 120.300 -0.159 0.000 2.097 259 Y HA -0.263 4.282 4.550 -0.007 0.000 0.282 259 Y C 2.117 177.947 175.900 -0.117 0.000 1.152 259 Y CA 1.409 59.401 58.100 -0.180 0.000 1.136 259 Y CB -0.442 37.982 38.460 -0.061 0.000 0.975 259 Y HN -0.161 nan 8.280 nan 0.000 0.498 260 V N 0.760 120.658 119.914 -0.027 0.000 2.343 260 V HA -0.340 3.776 4.120 -0.007 0.000 0.247 260 V C 2.710 178.640 176.094 -0.273 0.000 1.051 260 V CA 1.842 64.040 62.300 -0.170 0.000 1.036 260 V CB -1.585 30.160 31.823 -0.129 0.000 0.654 260 V HN 0.620 nan 8.190 nan 0.000 0.451 261 A N 0.438 123.095 122.820 -0.273 0.000 1.877 261 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 261 A C 2.441 179.921 177.584 -0.173 0.000 1.186 261 A CA 2.016 53.926 52.037 -0.212 0.000 0.620 261 A CB -1.293 17.643 19.000 -0.107 0.000 0.822 261 A HN 0.532 nan 8.150 nan 0.000 0.443 262 G N -0.336 108.343 108.800 -0.202 0.000 2.440 262 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.218 262 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.218 262 G C 1.473 176.242 174.900 -0.219 0.000 1.154 262 G CA 1.296 46.276 45.100 -0.200 0.000 0.767 262 G HN 0.465 nan 8.290 nan 0.000 0.552 263 L N 0.773 121.803 121.223 -0.322 0.000 1.988 263 L HA 0.118 4.453 4.340 -0.007 0.000 0.207 263 L C 2.650 179.427 176.870 -0.156 0.000 1.071 263 L CA 1.888 56.560 54.840 -0.281 0.000 0.744 263 L CB -0.776 41.028 42.059 -0.426 0.000 0.893 263 L HN 0.119 nan 8.230 nan 0.000 0.433 264 K N -0.814 119.496 120.400 -0.151 0.000 2.211 264 K HA -0.242 4.073 4.320 -0.007 0.000 0.204 264 K C 2.096 178.654 176.600 -0.070 0.000 1.047 264 K CA 1.375 57.604 56.287 -0.097 0.000 0.935 264 K CB -0.146 32.291 32.500 -0.105 0.000 0.728 264 K HN 0.342 nan 8.250 nan 0.000 0.452 265 Q N 1.064 120.816 119.800 -0.080 0.000 2.084 265 Q HA -0.098 4.237 4.340 -0.007 0.000 0.202 265 Q C 1.908 177.889 176.000 -0.032 0.000 0.978 265 Q CA 1.950 57.721 55.803 -0.052 0.000 0.844 265 Q CB -0.311 28.393 28.738 -0.057 0.000 0.898 265 Q HN 0.308 nan 8.270 nan 0.000 0.426 266 A N 0.229 123.028 122.820 -0.036 0.000 1.933 266 A HA -0.125 4.191 4.320 -0.007 0.000 0.218 266 A C 1.968 179.567 177.584 0.025 0.000 1.175 266 A CA 1.348 53.385 52.037 -0.001 0.000 0.628 266 A CB -0.659 18.340 19.000 -0.002 0.000 0.814 266 A HN 0.466 nan 8.150 nan 0.000 0.444 267 I N -0.599 119.976 120.570 0.010 0.000 2.454 267 I HA -0.173 3.993 4.170 -0.007 0.000 0.254 267 I C 2.297 178.432 176.117 0.029 0.000 1.156 267 I CA 2.001 63.319 61.300 0.029 0.000 1.433 267 I CB -0.591 37.415 38.000 0.010 0.000 1.082 267 I HN 0.418 nan 8.210 nan 0.000 0.432 268 K N 0.427 120.834 120.400 0.011 0.000 2.334 268 K HA 0.057 4.373 4.320 -0.007 0.000 0.195 268 K C 0.546 177.153 176.600 0.011 0.000 1.045 268 K CA 0.370 56.661 56.287 0.006 0.000 1.004 268 K CB 0.223 32.717 32.500 -0.009 0.000 0.837 268 K HN 0.000 nan 8.250 nan 0.000 0.510 269 T N 4.541 119.103 114.554 0.014 0.000 2.769 269 T HA 0.187 4.532 4.350 -0.007 0.000 0.293 269 T C -2.589 172.124 174.700 0.022 0.000 0.931 269 T CA -1.261 60.846 62.100 0.012 0.000 1.139 269 T CB 1.053 69.926 68.868 0.008 0.000 0.881 269 T HN 0.097 nan 8.240 nan 0.000 0.532 270 P HA 0.235 nan 4.420 nan 0.000 0.272 270 P C -0.595 176.697 177.300 -0.014 0.000 1.230 270 P CA -0.464 62.644 63.100 0.013 0.000 0.788 270 P CB 0.599 32.303 31.700 0.006 0.000 0.949 271 S N 0.426 116.107 115.700 -0.031 0.000 2.519 271 S HA 0.232 4.698 4.470 -0.007 0.000 0.309 271 S C 0.998 175.518 174.600 -0.133 0.000 1.100 271 S CA -0.421 57.693 58.200 -0.143 0.000 1.059 271 S CB 0.820 63.822 63.200 -0.331 0.000 1.008 271 S HN 0.392 nan 8.310 nan 0.000 0.478 272 E N 3.979 124.100 120.200 -0.132 0.000 2.047 272 E HA -0.166 4.180 4.350 -0.007 0.000 0.191 272 E C 1.598 178.131 176.600 -0.112 0.000 0.987 272 E CA 2.229 58.575 56.400 -0.090 0.000 0.799 272 E CB -0.332 29.327 29.700 -0.068 0.000 0.752 272 E HN 0.859 nan 8.360 nan 0.000 0.449 273 E N -1.094 118.984 120.200 -0.203 0.000 2.048 273 E HA -0.263 4.082 4.350 -0.007 0.000 0.202 273 E C 1.662 178.210 176.600 -0.086 0.000 1.021 273 E CA 1.784 58.060 56.400 -0.207 0.000 0.825 273 E CB -0.332 29.156 29.700 -0.354 0.000 0.756 273 E HN 0.438 nan 8.360 nan 0.000 0.454 274 Y N -0.304 119.973 120.300 -0.039 0.000 2.457 274 Y HA 0.197 4.743 4.550 -0.007 0.000 0.292 274 Y C 2.158 178.039 175.900 -0.032 0.000 1.125 274 Y CA 0.373 58.442 58.100 -0.052 0.000 1.254 274 Y CB -0.927 37.498 38.460 -0.059 0.000 1.012 274 Y HN 0.176 nan 8.280 nan 0.000 0.555 275 A N 0.427 123.298 122.820 0.085 0.000 1.933 275 A HA -0.213 4.102 4.320 -0.007 0.000 0.218 275 A C 2.238 179.843 177.584 0.036 0.000 1.175 275 A CA 1.682 53.748 52.037 0.049 0.000 0.628 275 A CB -0.541 18.470 19.000 0.018 0.000 0.814 275 A HN 0.320 nan 8.150 nan 0.000 0.444 276 K N -0.409 120.007 120.400 0.026 0.000 2.211 276 K HA -0.040 4.276 4.320 -0.007 0.000 0.204 276 K C 1.541 178.155 176.600 0.025 0.000 1.047 276 K CA 1.286 57.584 56.287 0.018 0.000 0.935 276 K CB -0.314 32.191 32.500 0.007 0.000 0.728 276 K HN 0.601 nan 8.250 nan 0.000 0.452 277 I N -0.103 120.492 120.570 0.041 0.000 2.439 277 I HA -0.069 4.097 4.170 -0.007 0.000 0.251 277 I C 0.941 177.070 176.117 0.020 0.000 1.139 277 I CA 0.518 61.834 61.300 0.026 0.000 1.438 277 I CB -0.367 37.647 38.000 0.022 0.000 1.085 277 I HN 0.327 nan 8.210 nan 0.000 0.427 278 G N 0.880 109.698 108.800 0.029 0.000 2.716 278 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.686 278 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.686 278 G C 0.079 174.995 174.900 0.028 0.000 1.337 278 G CA -0.549 44.566 45.100 0.026 0.000 0.829 278 G HN 0.194 nan 8.290 nan 0.000 0.599 279 I N 0.663 121.251 120.570 0.031 0.000 3.684 279 I HA 0.183 4.349 4.170 -0.007 0.000 0.304 279 I C 0.986 177.125 176.117 0.036 0.000 1.278 279 I CA 0.971 62.292 61.300 0.035 0.000 1.272 279 I CB -0.333 37.690 38.000 0.038 0.000 1.029 279 I HN 0.492 nan 8.210 nan 0.000 0.458 280 E N 0.735 120.953 120.200 0.030 0.000 2.396 280 E HA 0.369 4.715 4.350 -0.007 0.000 0.280 280 E C -1.043 175.571 176.600 0.023 0.000 1.065 280 E CA -0.740 55.679 56.400 0.031 0.000 0.831 280 E CB 2.972 32.693 29.700 0.034 0.000 1.272 280 E HN -0.085 nan 8.360 nan 0.000 0.443 281 K N 2.146 122.559 120.400 0.022 0.000 2.690 281 K HA 0.120 4.435 4.320 -0.007 0.000 0.305 281 K C -1.701 174.908 176.600 0.016 0.000 1.200 281 K CA -0.172 56.124 56.287 0.016 0.000 1.071 281 K CB 0.345 32.852 32.500 0.010 0.000 1.366 281 K HN 0.545 nan 8.250 nan 0.000 0.513 282 D N 2.972 123.382 120.400 0.016 0.000 2.767 282 D HA -0.143 4.493 4.640 -0.007 0.000 0.239 282 D C 0.673 176.984 176.300 0.019 0.000 1.103 282 D CA 1.816 55.825 54.000 0.015 0.000 0.710 282 D CB -1.248 39.558 40.800 0.010 0.000 1.084 282 D HN 1.068 nan 8.370 nan 0.000 0.435 283 G N 0.071 108.887 108.800 0.025 0.000 2.220 283 G HA2 -0.399 3.557 3.960 -0.007 0.000 0.269 283 G HA3 -0.399 3.557 3.960 -0.007 0.000 0.269 283 G C 0.384 175.308 174.900 0.041 0.000 0.977 283 G CA 0.906 46.026 45.100 0.034 0.000 0.634 283 G HN 0.568 nan 8.290 nan 0.000 0.539 284 K N 0.648 121.068 120.400 0.034 0.000 2.264 284 K HA 0.468 4.784 4.320 -0.007 0.000 0.277 284 K C 0.595 177.223 176.600 0.047 0.000 1.067 284 K CA -0.897 55.412 56.287 0.036 0.000 0.900 284 K CB 0.386 32.898 32.500 0.020 0.000 1.124 284 K HN 0.199 nan 8.250 nan 0.000 0.469 285 R N 4.384 124.928 120.500 0.073 0.000 2.458 285 R HA 0.008 4.343 4.340 -0.007 0.000 0.303 285 R C 0.661 176.996 176.300 0.060 0.000 1.013 285 R CA 0.388 56.539 56.100 0.086 0.000 1.026 285 R CB 0.285 30.676 30.300 0.151 0.000 0.948 285 R HN 0.723 nan 8.270 nan 0.000 0.417 286 L N 2.733 123.980 121.223 0.040 0.000 2.470 286 L HA 0.186 4.521 4.340 -0.007 0.000 0.219 286 L C 0.403 177.274 176.870 0.002 0.000 1.071 286 L CA 0.453 55.301 54.840 0.014 0.000 0.850 286 L CB 0.079 42.140 42.059 0.004 0.000 1.040 286 L HN 0.671 nan 8.230 nan 0.000 0.475 287 Q N -1.595 118.217 119.800 0.019 0.000 2.565 287 Q HA 0.335 4.671 4.340 -0.007 0.000 0.294 287 Q C 0.434 176.461 176.000 0.045 0.000 1.005 287 Q CA -0.644 55.165 55.803 0.010 0.000 0.771 287 Q CB 2.616 31.349 28.738 -0.009 0.000 1.486 287 Q HN -0.089 nan 8.270 nan 0.000 0.422 288 I N 0.207 120.801 120.570 0.040 0.000 2.277 288 I HA -0.131 4.035 4.170 -0.007 0.000 0.243 288 I C 0.496 176.663 176.117 0.082 0.000 1.094 288 I CA 1.265 62.604 61.300 0.064 0.000 1.393 288 I CB 0.037 38.045 38.000 0.014 0.000 1.078 288 I HN 0.707 nan 8.210 nan 0.000 0.417 289 N N -1.686 117.058 118.700 0.073 0.000 3.344 289 N HA 0.121 4.857 4.740 -0.007 0.000 0.296 289 N C -0.242 175.315 175.510 0.078 0.000 1.571 289 N CA -0.186 52.908 53.050 0.073 0.000 0.844 289 N CB 0.826 39.362 38.487 0.081 0.000 1.718 289 N HN -0.141 nan 8.380 nan 0.000 0.589 290 S N -1.919 113.837 115.700 0.092 0.000 2.601 290 S HA 0.342 4.808 4.470 -0.007 0.000 0.244 290 S C -0.437 174.263 174.600 0.166 0.000 1.001 290 S CA -0.702 57.579 58.200 0.135 0.000 0.984 290 S CB -0.962 62.297 63.200 0.098 0.000 0.842 290 S HN 0.467 nan 8.310 nan 0.000 0.474 291 N N 1.300 120.090 118.700 0.150 0.000 2.445 291 N HA 0.272 5.007 4.740 -0.007 0.000 0.264 291 N C 1.513 177.161 175.510 0.231 0.000 1.227 291 N CA -0.390 52.746 53.050 0.143 0.000 0.963 291 N CB 0.919 39.466 38.487 0.100 0.000 1.188 291 N HN -0.035 nan 8.380 nan 0.000 0.491 292 V N 0.477 120.498 119.914 0.178 0.000 2.252 292 V HA -0.165 3.951 4.120 -0.007 0.000 0.249 292 V C 1.041 177.321 176.094 0.309 0.000 1.056 292 V CA 1.513 63.957 62.300 0.239 0.000 1.022 292 V CB -0.322 31.579 31.823 0.130 0.000 0.641 292 V HN 0.442 nan 8.190 nan 0.000 0.445 293 L N 0.043 121.389 121.223 0.205 0.000 2.287 293 L HA 0.289 4.625 4.340 -0.007 0.000 0.287 293 L C 1.079 178.047 176.870 0.164 0.000 1.022 293 L CA -0.179 54.776 54.840 0.192 0.000 0.814 293 L CB 1.562 43.706 42.059 0.142 0.000 1.217 293 L HN 0.199 nan 8.230 nan 0.000 0.420 294 Q N 3.362 123.273 119.800 0.186 0.000 2.050 294 Q HA -0.026 4.310 4.340 -0.007 0.000 0.202 294 Q C 0.347 176.429 176.000 0.136 0.000 0.980 294 Q CA 1.412 57.314 55.803 0.164 0.000 0.840 294 Q CB 0.199 29.064 28.738 0.211 0.000 0.898 294 Q HN 0.693 nan 8.270 nan 0.000 0.424 295 I N -4.899 115.736 120.570 0.109 0.000 3.343 295 I HA 0.244 4.410 4.170 -0.007 0.000 0.315 295 I C 0.305 176.447 176.117 0.041 0.000 1.153 295 I CA -0.974 60.352 61.300 0.043 0.000 0.952 295 I CB 1.487 39.452 38.000 -0.057 0.000 1.287 295 I HN -0.185 nan 8.210 nan 0.000 0.472 296 E N 0.712 120.923 120.200 0.018 0.000 2.150 296 E HA -0.137 4.208 4.350 -0.007 0.000 0.193 296 E C 1.081 177.706 176.600 0.042 0.000 0.985 296 E CA 1.272 57.687 56.400 0.026 0.000 0.814 296 E CB -0.196 29.511 29.700 0.012 0.000 0.752 296 E HN 0.561 nan 8.360 nan 0.000 0.466 297 N N 1.235 119.944 118.700 0.016 0.000 2.364 297 N HA -0.168 4.568 4.740 -0.007 0.000 0.183 297 N C 1.511 177.118 175.510 0.162 0.000 1.022 297 N CA 0.750 53.833 53.050 0.055 0.000 0.883 297 N CB -0.078 38.408 38.487 -0.001 0.000 0.965 297 N HN 0.300 nan 8.380 nan 0.000 0.438 298 E N -0.118 120.208 120.200 0.209 0.000 2.274 298 E HA -0.088 4.257 4.350 -0.007 0.000 0.194 298 E C 0.077 176.806 176.600 0.214 0.000 0.996 298 E CA -0.122 56.462 56.400 0.306 0.000 0.840 298 E CB 0.051 29.971 29.700 0.366 0.000 0.772 298 E HN 0.095 nan 8.360 nan 0.000 0.491 299 L N 1.816 123.136 121.223 0.163 0.000 2.559 299 L HA -0.049 4.286 4.340 -0.007 0.000 0.274 299 L C -0.759 176.195 176.870 0.139 0.000 1.205 299 L CA 0.375 55.303 54.840 0.147 0.000 0.907 299 L CB 0.102 42.222 42.059 0.101 0.000 1.153 299 L HN 0.061 nan 8.230 nan 0.000 0.490 300 Y N 5.425 125.749 120.300 0.040 0.000 2.531 300 Y HA 0.483 5.028 4.550 -0.008 0.000 0.347 300 Y C -0.019 175.871 175.900 -0.017 0.000 1.024 300 Y CA 0.028 58.108 58.100 -0.033 0.000 1.306 300 Y CB 0.291 38.689 38.460 -0.104 0.000 1.149 300 Y HN 0.726 nan 8.280 nan 0.000 0.527 301 A N 8.614 131.093 122.820 -0.569 0.000 2.457 301 A HA 0.455 4.771 4.320 -0.007 0.000 0.283 301 A C -2.337 174.906 177.584 -0.569 0.000 1.166 301 A CA -1.532 50.269 52.037 -0.394 0.000 0.740 301 A CB 1.009 19.936 19.000 -0.121 0.000 1.181 301 A HN 0.600 nan 8.150 nan 0.000 0.446 302 P HA -0.026 nan 4.420 nan 0.000 0.218 302 P C 0.260 177.304 177.300 -0.427 0.000 1.149 302 P CA 1.050 63.877 63.100 -0.455 0.000 0.817 302 P CB 0.345 31.838 31.700 -0.346 0.000 0.785 303 I N -1.527 118.759 120.570 -0.472 0.000 2.534 303 I HA 0.428 4.594 4.170 -0.007 0.000 0.288 303 I C -0.888 175.056 176.117 -0.288 0.000 1.077 303 I CA -1.215 59.776 61.300 -0.515 0.000 1.051 303 I CB 2.033 39.488 38.000 -0.909 0.000 1.234 303 I HN -0.350 nan 8.210 nan 0.000 0.425 304 R N 8.571 128.929 120.500 -0.238 0.000 2.532 304 R HA 0.577 4.912 4.340 -0.007 0.000 0.297 304 R C -2.735 173.429 176.300 -0.227 0.000 0.984 304 R CA -1.840 54.175 56.100 -0.142 0.000 0.884 304 R CB 2.022 32.255 30.300 -0.112 0.000 1.182 304 R HN 0.294 nan 8.270 nan 0.000 0.442 305 P HA 0.075 nan 4.420 nan 0.000 0.269 305 P C -1.202 175.854 177.300 -0.406 0.000 1.209 305 P CA 0.070 62.923 63.100 -0.413 0.000 0.776 305 P CB 0.912 32.274 31.700 -0.563 0.000 0.876 306 K N 1.686 121.736 120.400 -0.583 0.000 2.556 306 K HA 0.544 4.860 4.320 -0.007 0.000 0.274 306 K C -0.747 175.513 176.600 -0.567 0.000 0.966 306 K CA -0.785 55.124 56.287 -0.629 0.000 0.865 306 K CB 3.233 35.140 32.500 -0.988 0.000 1.444 306 K HN 0.516 nan 8.250 nan 0.000 0.433 307 R N 0.900 121.223 120.500 -0.295 0.000 2.535 307 R HA 0.244 4.580 4.340 -0.007 0.000 0.274 307 R C -1.242 175.076 176.300 0.030 0.000 1.090 307 R CA -0.553 55.502 56.100 -0.075 0.000 0.930 307 R CB 1.480 31.745 30.300 -0.060 0.000 1.223 307 R HN 0.320 nan 8.270 nan 0.000 0.441 308 V N 4.097 124.094 119.914 0.138 0.000 2.557 308 V HA 0.026 4.142 4.120 -0.007 0.000 0.301 308 V C 0.576 176.701 176.094 0.053 0.000 1.026 308 V CA 0.711 63.080 62.300 0.114 0.000 1.137 308 V CB 0.719 32.599 31.823 0.094 0.000 0.917 308 V HN 0.918 nan 8.190 nan 0.000 0.484 309 T N 4.661 119.241 114.554 0.042 0.000 2.910 309 T HA 0.517 4.863 4.350 -0.007 0.000 0.293 309 T C -0.019 174.693 174.700 0.020 0.000 1.015 309 T CA -0.813 61.301 62.100 0.024 0.000 1.094 309 T CB 0.855 69.734 68.868 0.019 0.000 0.968 309 T HN 0.599 nan 8.240 nan 0.000 0.521 310 R N 0.972 121.480 120.500 0.013 0.000 2.532 310 R HA 0.469 4.805 4.340 -0.007 0.000 0.272 310 R C 0.577 176.883 176.300 0.009 0.000 1.032 310 R CA -0.670 55.437 56.100 0.010 0.000 1.089 310 R CB 0.890 31.194 30.300 0.008 0.000 1.098 310 R HN 0.715 nan 8.270 nan 0.000 0.526 311 S N 0.293 115.998 115.700 0.009 0.000 2.558 311 S HA 0.145 4.611 4.470 -0.007 0.000 0.293 311 S C 1.267 175.874 174.600 0.012 0.000 1.292 311 S CA 1.399 59.605 58.200 0.010 0.000 1.063 311 S CB 0.223 63.429 63.200 0.011 0.000 0.831 311 S HN 0.827 nan 8.310 nan 0.000 0.499 312 G N 2.949 111.758 108.800 0.014 0.000 2.234 312 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.260 312 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.260 312 G C -0.029 174.874 174.900 0.005 0.000 0.987 312 G CA 0.594 45.704 45.100 0.017 0.000 0.625 312 G HN 0.955 nan 8.290 nan 0.000 0.532 313 E N 1.134 121.336 120.200 0.003 0.000 2.266 313 E HA 0.594 4.940 4.350 -0.007 0.000 0.277 313 E C 0.648 177.247 176.600 -0.000 0.000 1.018 313 E CA -0.003 56.396 56.400 -0.002 0.000 0.840 313 E CB 1.132 30.831 29.700 -0.001 0.000 1.082 313 E HN 0.586 nan 8.360 nan 0.000 0.395 314 S N 2.872 118.570 115.700 -0.005 0.000 2.617 314 S HA 0.215 4.681 4.470 -0.007 0.000 0.269 314 S C -1.726 172.874 174.600 -0.000 0.000 1.292 314 S CA -1.135 57.063 58.200 -0.002 0.000 1.010 314 S CB 1.129 64.325 63.200 -0.007 0.000 0.944 314 S HN 0.497 nan 8.310 nan 0.000 0.536 315 P HA -0.122 nan 4.420 nan 0.000 0.216 315 P C 1.707 179.013 177.300 0.009 0.000 1.150 315 P CA 1.781 64.883 63.100 0.004 0.000 0.837 315 P CB -0.293 31.411 31.700 0.007 0.000 0.786 316 S N -1.497 114.210 115.700 0.011 0.000 2.414 316 S HA -0.107 4.359 4.470 -0.007 0.000 0.227 316 S C 1.725 176.321 174.600 -0.006 0.000 1.022 316 S CA 0.945 59.156 58.200 0.017 0.000 0.958 316 S CB -1.194 61.995 63.200 -0.018 0.000 0.797 316 S HN -0.023 nan 8.310 nan 0.000 0.493 317 D N 2.702 123.093 120.400 -0.016 0.000 2.104 317 D HA -0.018 4.618 4.640 -0.007 0.000 0.194 317 D C 2.266 178.561 176.300 -0.008 0.000 0.994 317 D CA 1.731 55.719 54.000 -0.019 0.000 0.830 317 D CB -0.709 40.081 40.800 -0.016 0.000 0.959 317 D HN 0.560 nan 8.370 nan 0.000 0.452 318 A N 0.283 123.100 122.820 -0.004 0.000 1.930 318 A HA -0.077 4.239 4.320 -0.007 0.000 0.217 318 A C 2.418 179.999 177.584 -0.004 0.000 1.175 318 A CA 0.730 52.766 52.037 -0.002 0.000 0.627 318 A CB -0.652 18.348 19.000 -0.001 0.000 0.815 318 A HN 0.205 nan 8.150 nan 0.000 0.443 319 L N -1.252 119.969 121.223 -0.004 0.000 2.017 319 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 319 L C 2.528 179.409 176.870 0.018 0.000 1.073 319 L CA 1.002 55.840 54.840 -0.002 0.000 0.745 319 L CB -0.457 41.618 42.059 0.028 0.000 0.894 319 L HN 0.381 nan 8.230 nan 0.000 0.432 320 L N -0.261 120.972 121.223 0.017 0.000 2.046 320 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 320 L C 2.748 179.638 176.870 0.033 0.000 1.077 320 L CA 1.614 56.465 54.840 0.018 0.000 0.747 320 L CB -0.676 41.365 42.059 -0.030 0.000 0.896 320 L HN 0.132 nan 8.230 nan 0.000 0.432 321 R N -0.868 119.643 120.500 0.018 0.000 2.070 321 R HA -0.112 4.224 4.340 -0.007 0.000 0.232 321 R C 1.646 177.956 176.300 0.017 0.000 1.138 321 R CA 1.659 57.770 56.100 0.018 0.000 0.936 321 R CB -0.553 29.753 30.300 0.010 0.000 0.839 321 R HN 0.496 nan 8.270 nan 0.000 0.429 322 G N -1.361 107.445 108.800 0.009 0.000 3.228 322 G HA2 0.348 4.304 3.960 -0.007 0.000 0.245 322 G HA3 0.348 4.304 3.960 -0.007 0.000 0.245 322 G C 0.267 175.164 174.900 -0.006 0.000 1.051 322 G CA 0.404 45.507 45.100 0.003 0.000 0.809 322 G HN 0.743 nan 8.290 nan 0.000 0.531 323 G N 0.280 109.077 108.800 -0.005 0.000 2.741 323 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.222 323 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.222 323 G C -0.104 174.758 174.900 -0.064 0.000 1.364 323 G CA -0.365 44.724 45.100 -0.019 0.000 0.866 323 G HN 0.591 nan 8.290 nan 0.000 0.555 324 I N 1.089 121.593 120.570 -0.109 0.000 2.471 324 I HA 0.220 4.385 4.170 -0.007 0.000 0.286 324 I C 1.442 177.499 176.117 -0.100 0.000 1.079 324 I CA 0.405 61.593 61.300 -0.187 0.000 1.398 324 I CB 1.364 39.188 38.000 -0.293 0.000 1.403 324 I HN 0.850 nan 8.210 nan 0.000 0.530 325 E N 6.445 126.557 120.200 -0.146 0.000 2.162 325 E HA -0.010 4.335 4.350 -0.007 0.000 0.193 325 E C -0.574 176.001 176.600 -0.042 0.000 0.953 325 E CA 0.410 56.810 56.400 -0.000 0.000 0.849 325 E CB 0.554 30.318 29.700 0.108 0.000 0.810 325 E HN 0.640 nan 8.360 nan 0.000 0.470 326 Y N -1.726 118.309 120.300 -0.442 0.000 2.725 326 Y HA 0.548 5.093 4.550 -0.007 0.000 0.333 326 Y C -1.228 174.347 175.900 -0.541 0.000 1.242 326 Y CA -1.528 56.235 58.100 -0.562 0.000 1.059 326 Y CB 0.812 39.103 38.460 -0.281 0.000 1.306 326 Y HN -0.275 nan 8.280 nan 0.000 0.454 327 I N 1.693 122.089 120.570 -0.288 0.000 2.603 327 I HA 0.408 4.574 4.170 -0.007 0.000 0.300 327 I C -0.779 175.339 176.117 0.001 0.000 1.017 327 I CA -0.918 60.249 61.300 -0.222 0.000 1.098 327 I CB 1.802 39.778 38.000 -0.040 0.000 1.279 327 I HN 0.853 nan 8.210 nan 0.000 0.437 328 E N 4.498 124.636 120.200 -0.104 0.000 2.185 328 E HA 0.471 4.817 4.350 -0.007 0.000 0.261 328 E C -1.595 174.951 176.600 -0.089 0.000 0.879 328 E CA -0.461 55.918 56.400 -0.035 0.000 0.756 328 E CB 1.785 31.436 29.700 -0.082 0.000 1.152 328 E HN 0.323 nan 8.360 nan 0.000 0.416 329 V N 6.123 126.054 119.914 0.029 0.000 2.318 329 V HA 0.279 4.395 4.120 -0.007 0.000 0.271 329 V C 0.716 176.834 176.094 0.041 0.000 1.030 329 V CA -0.372 61.934 62.300 0.011 0.000 0.844 329 V CB 0.947 32.886 31.823 0.194 0.000 1.015 329 V HN 0.694 nan 8.190 nan 0.000 0.460 330 R N 1.912 122.343 120.500 -0.114 0.000 2.393 330 R HA 0.068 4.404 4.340 -0.007 0.000 0.244 330 R C 1.552 177.907 176.300 0.091 0.000 0.920 330 R CA 0.520 56.531 56.100 -0.148 0.000 1.076 330 R CB 0.305 30.319 30.300 -0.477 0.000 1.119 330 R HN 0.749 nan 8.270 nan 0.000 0.524 331 S N -0.043 115.758 115.700 0.168 0.000 2.575 331 S HA 0.161 4.626 4.470 -0.007 0.000 0.215 331 S C 0.688 175.466 174.600 0.297 0.000 0.966 331 S CA -0.268 58.084 58.200 0.255 0.000 0.911 331 S CB 0.077 63.515 63.200 0.397 0.000 0.780 331 S HN 0.153 nan 8.310 nan 0.000 0.514 332 L N 3.050 124.443 121.223 0.284 0.000 2.361 332 L HA 0.285 4.621 4.340 -0.007 0.000 0.278 332 L C -0.196 176.815 176.870 0.236 0.000 1.113 332 L CA -0.430 54.563 54.840 0.255 0.000 0.849 332 L CB 0.332 42.518 42.059 0.213 0.000 1.155 332 L HN 0.129 nan 8.230 nan 0.000 0.452 333 D N 2.966 123.503 120.400 0.228 0.000 2.368 333 D HA 0.146 4.782 4.640 -0.007 0.000 0.240 333 D C 0.425 176.822 176.300 0.161 0.000 1.169 333 D CA -0.232 53.885 54.000 0.196 0.000 0.906 333 D CB 0.861 41.776 40.800 0.192 0.000 1.187 333 D HN 0.129 nan 8.370 nan 0.000 0.435 334 I N 2.009 122.649 120.570 0.116 0.000 2.752 334 I HA -0.116 4.050 4.170 -0.007 0.000 0.289 334 I C 0.871 176.984 176.117 -0.007 0.000 1.197 334 I CA 0.135 61.468 61.300 0.056 0.000 1.432 334 I CB -0.586 37.433 38.000 0.033 0.000 1.359 334 I HN 0.250 nan 8.210 nan 0.000 0.571 335 N N 10.239 128.914 118.700 -0.041 0.000 2.415 335 N HA 0.180 4.915 4.740 -0.007 0.000 0.246 335 N C -1.736 173.509 175.510 -0.443 0.000 1.078 335 N CA -2.012 50.939 53.050 -0.164 0.000 0.942 335 N CB 1.163 39.632 38.487 -0.030 0.000 1.140 335 N HN 0.274 nan 8.380 nan 0.000 0.501 336 P HA -0.015 nan 4.420 nan 0.000 0.229 336 P C 0.257 176.849 177.300 -1.180 0.000 1.160 336 P CA 0.802 63.277 63.100 -1.042 0.000 0.777 336 P CB -0.018 30.910 31.700 -1.286 0.000 0.814 337 F N -0.435 119.184 119.950 -0.551 0.000 2.692 337 F HA 0.289 4.811 4.527 -0.009 0.000 0.303 337 F C 1.153 176.776 175.800 -0.295 0.000 1.114 337 F CA -0.284 57.464 58.000 -0.419 0.000 1.361 337 F CB -0.311 38.410 39.000 -0.464 0.000 1.063 337 F HN -0.157 nan 8.300 nan 0.000 0.550 338 S N 0.237 115.750 115.700 -0.311 0.000 2.547 338 S HA 0.423 4.889 4.470 -0.007 0.000 0.281 338 S C -2.076 172.040 174.600 -0.807 0.000 1.118 338 S CA -1.485 56.447 58.200 -0.446 0.000 0.947 338 S CB 1.744 64.770 63.200 -0.291 0.000 1.053 338 S HN -0.214 nan 8.310 nan 0.000 0.482 339 P HA 0.022 nan 4.420 nan 0.000 0.222 339 P C 1.019 177.956 177.300 -0.605 0.000 1.147 339 P CA 0.862 63.254 63.100 -1.180 0.000 0.790 339 P CB -0.312 30.901 31.700 -0.813 0.000 0.780 340 I N -6.207 114.002 120.570 -0.601 0.000 3.928 340 I HA 0.492 4.658 4.170 -0.007 0.000 0.335 340 I C 1.157 177.103 176.117 -0.286 0.000 1.325 340 I CA 0.255 61.114 61.300 -0.735 0.000 1.107 340 I CB -0.763 36.771 38.000 -0.778 0.000 1.014 340 I HN -0.026 nan 8.210 nan 0.000 0.400 341 G N 1.415 110.082 108.800 -0.222 0.000 2.166 341 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.260 341 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.260 341 G C -0.002 174.863 174.900 -0.058 0.000 0.986 341 G CA 0.408 45.447 45.100 -0.102 0.000 0.683 341 G HN 0.729 nan 8.290 nan 0.000 0.527 342 V N 0.194 120.053 119.914 -0.092 0.000 3.098 342 V HA 0.639 4.755 4.120 -0.007 0.000 0.294 342 V C -1.663 174.385 176.094 -0.077 0.000 1.351 342 V CA 0.020 62.291 62.300 -0.049 0.000 0.999 342 V CB 2.332 34.160 31.823 0.008 0.000 1.104 342 V HN 0.783 nan 8.190 nan 0.000 0.438 343 D N 2.170 122.533 120.400 -0.062 0.000 2.531 343 D HA 0.346 4.981 4.640 -0.007 0.000 0.244 343 D C 0.583 176.852 176.300 -0.052 0.000 1.090 343 D CA -0.077 53.890 54.000 -0.056 0.000 0.989 343 D CB 1.685 42.469 40.800 -0.026 0.000 1.433 343 D HN 0.570 nan 8.370 nan 0.000 0.492 344 E N -0.496 119.682 120.200 -0.037 0.000 2.110 344 E HA -0.284 4.061 4.350 -0.007 0.000 0.193 344 E C 1.620 178.199 176.600 -0.034 0.000 0.988 344 E CA 1.104 57.485 56.400 -0.032 0.000 0.804 344 E CB 0.115 29.794 29.700 -0.034 0.000 0.745 344 E HN 0.579 nan 8.360 nan 0.000 0.458 345 Q N 0.119 119.908 119.800 -0.020 0.000 2.124 345 Q HA -0.253 4.083 4.340 -0.007 0.000 0.202 345 Q C 2.150 178.150 176.000 0.000 0.000 0.977 345 Q CA 1.680 57.497 55.803 0.023 0.000 0.850 345 Q CB 0.044 28.826 28.738 0.073 0.000 0.901 345 Q HN 0.416 nan 8.270 nan 0.000 0.429 346 Q N -0.612 119.070 119.800 -0.196 0.000 2.046 346 Q HA -0.126 4.210 4.340 -0.007 0.000 0.200 346 Q C 2.216 178.121 176.000 -0.159 0.000 0.975 346 Q CA 1.642 57.172 55.803 -0.454 0.000 0.836 346 Q CB 0.105 28.474 28.738 -0.615 0.000 0.896 346 Q HN 0.255 nan 8.270 nan 0.000 0.428 347 V N 0.905 120.758 119.914 -0.103 0.000 2.343 347 V HA -0.274 3.842 4.120 -0.007 0.000 0.247 347 V C 2.201 178.310 176.094 0.024 0.000 1.051 347 V CA 1.801 64.069 62.300 -0.054 0.000 1.036 347 V CB -0.465 31.411 31.823 0.089 0.000 0.654 347 V HN 0.293 nan 8.190 nan 0.000 0.451 348 R N -1.090 119.445 120.500 0.059 0.000 2.075 348 R HA -0.152 4.184 4.340 -0.007 0.000 0.232 348 R C 2.249 178.696 176.300 0.246 0.000 1.126 348 R CA 1.859 58.032 56.100 0.121 0.000 0.963 348 R CB -0.495 29.748 30.300 -0.094 0.000 0.858 348 R HN 0.544 nan 8.270 nan 0.000 0.435 349 F N 1.599 121.616 119.950 0.112 0.000 2.095 349 F HA -0.178 4.345 4.527 -0.007 0.000 0.298 349 F C 1.829 177.690 175.800 0.101 0.000 1.104 349 F CA 1.460 59.556 58.000 0.161 0.000 1.232 349 F CB -0.280 38.878 39.000 0.263 0.000 0.987 349 F HN -0.098 nan 8.300 nan 0.000 0.475 350 L N -0.083 121.078 121.223 -0.104 0.000 2.093 350 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 350 L C 2.207 178.938 176.870 -0.231 0.000 1.085 350 L CA 1.353 56.011 54.840 -0.305 0.000 0.755 350 L CB -0.897 40.751 42.059 -0.685 0.000 0.904 350 L HN 0.075 nan 8.230 nan 0.000 0.435 351 D N 0.323 120.720 120.400 -0.006 0.000 2.126 351 D HA -0.214 4.422 4.640 -0.007 0.000 0.190 351 D C 2.332 178.623 176.300 -0.015 0.000 1.001 351 D CA 1.374 55.477 54.000 0.171 0.000 0.841 351 D CB -0.299 40.734 40.800 0.389 0.000 0.949 351 D HN 0.214 nan 8.370 nan 0.000 0.446 352 L N -0.543 120.645 121.223 -0.058 0.000 1.989 352 L HA -0.184 4.151 4.340 -0.007 0.000 0.211 352 L C 2.391 179.156 176.870 -0.175 0.000 1.071 352 L CA 0.997 55.758 54.840 -0.132 0.000 0.749 352 L CB -0.480 41.505 42.059 -0.123 0.000 0.890 352 L HN 0.011 nan 8.230 nan 0.000 0.431 353 F N 0.033 119.665 119.950 -0.531 0.000 2.146 353 F HA -0.223 4.299 4.527 -0.007 0.000 0.298 353 F C 2.540 178.242 175.800 -0.164 0.000 1.096 353 F CA 1.423 59.141 58.000 -0.470 0.000 1.275 353 F CB -0.153 38.387 39.000 -0.767 0.000 1.008 353 F HN -0.042 nan 8.300 nan 0.000 0.480 354 M N -0.372 119.010 119.600 -0.364 0.000 2.086 354 M HA -0.163 4.313 4.480 -0.007 0.000 0.261 354 M C 2.325 178.447 176.300 -0.297 0.000 1.067 354 M CA 1.226 56.228 55.300 -0.497 0.000 1.116 354 M CB -1.437 30.506 32.600 -1.094 0.000 1.348 354 M HN 0.051 nan 8.290 nan 0.000 0.407 355 V N -1.076 118.732 119.914 -0.178 0.000 2.287 355 V HA -0.296 3.820 4.120 -0.007 0.000 0.248 355 V C 2.073 178.150 176.094 -0.027 0.000 1.053 355 V CA 2.061 64.324 62.300 -0.063 0.000 1.027 355 V CB -0.832 30.973 31.823 -0.030 0.000 0.646 355 V HN 0.638 nan 8.190 nan 0.000 0.447 356 W N -0.088 121.081 121.300 -0.218 0.000 2.342 356 W HA -0.226 4.430 4.660 -0.007 0.000 0.297 356 W C 2.469 178.853 176.519 -0.225 0.000 1.213 356 W CA 1.721 58.944 57.345 -0.205 0.000 1.251 356 W CB -0.434 28.874 29.460 -0.253 0.000 1.136 356 W HN 0.241 nan 8.180 nan 0.000 0.526 357 C N 0.293 119.493 119.300 -0.166 0.000 2.432 357 C HA 0.001 4.456 4.460 -0.007 0.000 0.282 357 C C 2.892 177.774 174.990 -0.179 0.000 1.388 357 C CA 1.381 60.248 59.018 -0.251 0.000 1.777 357 C CB -1.756 25.830 27.740 -0.257 0.000 1.882 357 C HN 0.463 nan 8.230 nan 0.000 0.520 358 A N -0.420 122.333 122.820 -0.111 0.000 2.072 358 A HA 0.163 4.479 4.320 -0.007 0.000 0.216 358 A C 1.995 179.590 177.584 0.018 0.000 1.156 358 A CA 0.891 52.933 52.037 0.008 0.000 0.701 358 A CB -0.232 18.774 19.000 0.011 0.000 0.816 358 A HN 0.593 nan 8.150 nan 0.000 0.458 359 L N -0.900 120.261 121.223 -0.104 0.000 2.221 359 L HA 0.204 4.540 4.340 -0.007 0.000 0.202 359 L C 1.622 178.322 176.870 -0.282 0.000 1.074 359 L CA 0.284 55.047 54.840 -0.128 0.000 0.795 359 L CB -0.496 41.496 42.059 -0.113 0.000 0.960 359 L HN 0.331 nan 8.230 nan 0.000 0.458 360 A N 0.381 122.877 122.820 -0.540 0.000 2.483 360 A HA -0.012 4.304 4.320 -0.007 0.000 0.238 360 A C -0.197 177.219 177.584 -0.279 0.000 1.070 360 A CA -0.057 51.624 52.037 -0.594 0.000 0.770 360 A CB -0.007 18.330 19.000 -1.106 0.000 1.008 360 A HN 0.188 nan 8.150 nan 0.000 0.497 361 D N 1.137 121.425 120.400 -0.188 0.000 2.277 361 D HA 0.470 5.105 4.640 -0.007 0.000 0.249 361 D C -0.440 175.852 176.300 -0.013 0.000 1.134 361 D CA 0.414 54.365 54.000 -0.082 0.000 0.863 361 D CB 1.218 41.981 40.800 -0.061 0.000 1.143 361 D HN 0.586 nan 8.370 nan 0.000 0.458 362 A N 4.992 127.821 122.820 0.014 0.000 2.323 362 A HA 0.527 4.842 4.320 -0.007 0.000 0.305 362 A C -2.460 175.157 177.584 0.055 0.000 1.275 362 A CA -1.296 50.777 52.037 0.059 0.000 0.804 362 A CB 1.050 20.100 19.000 0.084 0.000 1.152 362 A HN 0.342 nan 8.150 nan 0.000 0.487 363 P HA 0.151 nan 4.420 nan 0.000 0.269 363 P C -0.040 177.289 177.300 0.049 0.000 1.209 363 P CA -0.008 63.119 63.100 0.045 0.000 0.776 363 P CB 0.519 32.247 31.700 0.048 0.000 0.876 364 E N 1.743 121.963 120.200 0.033 0.000 2.437 364 E HA 0.116 4.462 4.350 -0.007 0.000 0.263 364 E C -0.221 176.397 176.600 0.030 0.000 1.030 364 E CA 0.559 56.975 56.400 0.026 0.000 0.934 364 E CB 0.200 29.902 29.700 0.004 0.000 0.943 364 E HN 0.393 nan 8.360 nan 0.000 0.444 365 M N 1.372 120.989 119.600 0.028 0.000 2.326 365 M HA 0.197 4.673 4.480 -0.007 0.000 0.292 365 M C -0.255 176.050 176.300 0.010 0.000 1.081 365 M CA -0.784 54.534 55.300 0.029 0.000 0.919 365 M CB 2.157 34.785 32.600 0.047 0.000 1.634 365 M HN 0.461 nan 8.290 nan 0.000 0.451 366 S N 0.951 116.656 115.700 0.009 0.000 2.614 366 S HA 0.317 4.783 4.470 -0.007 0.000 0.265 366 S C 0.930 175.529 174.600 -0.001 0.000 1.303 366 S CA -0.407 57.791 58.200 -0.003 0.000 1.000 366 S CB 1.349 64.551 63.200 0.004 0.000 0.935 366 S HN 0.693 nan 8.310 nan 0.000 0.551 367 S N 1.413 117.107 115.700 -0.011 0.000 2.368 367 S HA -0.186 4.280 4.470 -0.007 0.000 0.226 367 S C 2.288 176.900 174.600 0.021 0.000 1.044 367 S CA 2.056 60.253 58.200 -0.005 0.000 1.062 367 S CB -0.969 62.227 63.200 -0.007 0.000 0.931 367 S HN 0.999 nan 8.310 nan 0.000 0.440 368 S N 0.735 116.450 115.700 0.025 0.000 2.428 368 S HA 0.010 4.476 4.470 -0.007 0.000 0.230 368 S C 1.581 176.211 174.600 0.050 0.000 1.014 368 S CA 0.908 59.131 58.200 0.039 0.000 0.957 368 S CB -0.322 62.898 63.200 0.033 0.000 0.784 368 S HN 0.543 nan 8.310 nan 0.000 0.499 369 E N 1.020 121.246 120.200 0.044 0.000 2.072 369 E HA 0.048 4.393 4.350 -0.007 0.000 0.190 369 E C 2.038 178.680 176.600 0.072 0.000 0.982 369 E CA 1.057 57.490 56.400 0.056 0.000 0.803 369 E CB -0.273 29.456 29.700 0.047 0.000 0.755 369 E HN 0.475 nan 8.360 nan 0.000 0.453 370 L N 0.569 121.823 121.223 0.053 0.000 2.012 370 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 370 L C 2.574 179.511 176.870 0.113 0.000 1.073 370 L CA 1.125 55.992 54.840 0.044 0.000 0.748 370 L CB -0.465 41.570 42.059 -0.040 0.000 0.891 370 L HN 0.176 nan 8.230 nan 0.000 0.431 371 A N -1.161 121.719 122.820 0.101 0.000 1.986 371 A HA -0.277 4.039 4.320 -0.007 0.000 0.220 371 A C 2.363 180.033 177.584 0.144 0.000 1.171 371 A CA 2.050 54.163 52.037 0.128 0.000 0.640 371 A CB -1.209 17.849 19.000 0.098 0.000 0.811 371 A HN 0.580 nan 8.150 nan 0.000 0.451 372 c N -0.582 118.095 118.600 0.127 0.000 2.457 372 c HA -0.067 4.498 4.570 -0.007 0.000 0.278 372 c C 3.210 177.401 174.090 0.169 0.000 1.309 372 c CA 1.549 57.955 56.329 0.127 0.000 1.735 372 c CB -1.358 41.213 42.510 0.101 0.000 1.992 372 c HN 0.825 nan 8.230 nan 0.000 0.493 373 T N -0.807 113.871 114.554 0.206 0.000 2.897 373 T HA -0.172 4.173 4.350 -0.007 0.000 0.271 373 T C 1.776 176.730 174.700 0.423 0.000 1.084 373 T CA 1.086 63.360 62.100 0.289 0.000 1.123 373 T CB -0.361 68.716 68.868 0.347 0.000 0.865 373 T HN 0.451 nan 8.240 nan 0.000 0.496 374 R N 0.538 121.250 120.500 0.353 0.000 2.235 374 R HA 0.167 4.503 4.340 -0.007 0.000 0.213 374 R C 2.420 178.910 176.300 0.315 0.000 1.059 374 R CA 0.433 56.748 56.100 0.358 0.000 0.997 374 R CB -0.894 29.549 30.300 0.238 0.000 0.884 374 R HN 0.395 nan 8.270 nan 0.000 0.462 375 V N 1.993 122.039 119.914 0.221 0.000 2.287 375 V HA -0.268 3.847 4.120 -0.007 0.000 0.248 375 V C 1.911 178.068 176.094 0.105 0.000 1.053 375 V CA 1.779 64.165 62.300 0.143 0.000 1.027 375 V CB -0.444 31.439 31.823 0.101 0.000 0.646 375 V HN 0.293 nan 8.190 nan 0.000 0.447 376 N N -1.140 117.603 118.700 0.072 0.000 2.166 376 N HA -0.185 4.550 4.740 -0.007 0.000 0.186 376 N C 1.498 176.919 175.510 -0.148 0.000 1.019 376 N CA 1.462 54.417 53.050 -0.158 0.000 0.856 376 N CB -0.406 37.866 38.487 -0.359 0.000 0.993 376 N HN 0.596 nan 8.380 nan 0.000 0.426 377 W N 1.958 123.261 121.300 0.005 0.000 2.338 377 W HA -0.054 4.601 4.660 -0.008 0.000 0.304 377 W C 2.088 178.660 176.519 0.088 0.000 1.212 377 W CA 0.733 58.149 57.345 0.119 0.000 1.264 377 W CB -0.490 29.074 29.460 0.173 0.000 1.142 377 W HN 0.112 nan 8.180 nan 0.000 0.512 378 N N -0.199 118.684 118.700 0.305 0.000 2.142 378 N HA -0.101 4.635 4.740 -0.007 0.000 0.186 378 N C 1.675 177.255 175.510 0.118 0.000 1.023 378 N CA 1.256 54.429 53.050 0.205 0.000 0.852 378 N CB -0.681 37.904 38.487 0.164 0.000 0.998 378 N HN 0.198 nan 8.380 nan 0.000 0.424 379 R N 0.361 120.892 120.500 0.052 0.000 2.096 379 R HA -0.059 4.277 4.340 -0.007 0.000 0.240 379 R C 2.108 178.413 176.300 0.007 0.000 1.139 379 R CA 1.137 57.235 56.100 -0.003 0.000 0.952 379 R CB -0.467 29.783 30.300 -0.084 0.000 0.854 379 R HN 0.039 nan 8.270 nan 0.000 0.436 380 V N 0.967 120.872 119.914 -0.015 0.000 2.379 380 V HA -0.198 3.918 4.120 -0.007 0.000 0.245 380 V C 2.211 178.387 176.094 0.135 0.000 1.044 380 V CA 1.526 63.846 62.300 0.034 0.000 1.036 380 V CB -0.311 31.509 31.823 -0.004 0.000 0.664 380 V HN 0.290 nan 8.190 nan 0.000 0.453 381 I N -0.545 120.129 120.570 0.173 0.000 2.163 381 I HA -0.272 3.894 4.170 -0.007 0.000 0.243 381 I C 2.115 178.334 176.117 0.170 0.000 1.085 381 I CA 1.803 63.230 61.300 0.212 0.000 1.347 381 I CB -0.090 38.072 38.000 0.270 0.000 1.044 381 I HN 0.260 nan 8.210 nan 0.000 0.408 382 L N -0.518 120.787 121.223 0.136 0.000 2.408 382 L HA 0.026 4.361 4.340 -0.007 0.000 0.215 382 L C 1.199 178.140 176.870 0.119 0.000 1.081 382 L CA 0.508 55.412 54.840 0.107 0.000 0.840 382 L CB 0.046 42.143 42.059 0.064 0.000 1.002 382 L HN 0.327 nan 8.230 nan 0.000 0.468 383 E N -1.171 119.103 120.200 0.125 0.000 3.313 383 E HA 0.100 4.445 4.350 -0.007 0.000 0.164 383 E C 1.132 177.797 176.600 0.109 0.000 0.947 383 E CA 0.301 56.796 56.400 0.158 0.000 1.390 383 E CB -0.138 29.633 29.700 0.118 0.000 1.058 383 E HN 0.088 nan 8.360 nan 0.000 0.436 384 G N 1.577 110.458 108.800 0.135 0.000 2.485 384 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.221 384 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.221 384 G C 1.584 176.621 174.900 0.229 0.000 1.115 384 G CA 0.452 45.652 45.100 0.167 0.000 0.751 384 G HN 0.178 nan 8.290 nan 0.000 0.567 385 R N -0.326 120.287 120.500 0.188 0.000 2.334 385 R HA 0.159 4.495 4.340 -0.007 0.000 0.216 385 R C 0.714 176.989 176.300 -0.042 0.000 0.905 385 R CA -0.296 55.903 56.100 0.165 0.000 1.064 385 R CB 0.188 30.609 30.300 0.202 0.000 1.046 385 R HN 0.158 nan 8.270 nan 0.000 0.508 386 K N 2.663 122.883 120.400 -0.299 0.000 2.436 386 K HA 0.054 4.370 4.320 -0.007 0.000 0.282 386 K C -2.299 174.055 176.600 -0.411 0.000 1.044 386 K CA -1.516 54.285 56.287 -0.811 0.000 1.028 386 K CB 0.540 32.678 32.500 -0.603 0.000 0.919 386 K HN -0.210 nan 8.250 nan 0.000 0.474 387 P HA 0.016 nan 4.420 nan 0.000 0.264 387 P C 0.248 177.459 177.300 -0.148 0.000 1.193 387 P CA 0.584 63.578 63.100 -0.176 0.000 0.763 387 P CB 0.828 32.458 31.700 -0.118 0.000 0.810 388 G N 1.762 110.506 108.800 -0.093 0.000 2.176 388 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.253 388 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.253 388 G C -0.048 174.803 174.900 -0.082 0.000 0.979 388 G CA -0.329 44.726 45.100 -0.074 0.000 0.641 388 G HN 0.588 nan 8.290 nan 0.000 0.530 389 L N 2.667 123.831 121.223 -0.100 0.000 2.540 389 L HA 0.529 4.865 4.340 -0.007 0.000 0.276 389 L C 1.045 177.862 176.870 -0.089 0.000 1.212 389 L CA 1.313 56.093 54.840 -0.101 0.000 0.893 389 L CB 0.488 42.481 42.059 -0.111 0.000 1.138 389 L HN 0.567 nan 8.230 nan 0.000 0.491 390 T N 4.010 118.511 114.554 -0.087 0.000 2.863 390 T HA 0.704 5.050 4.350 -0.007 0.000 0.285 390 T C -0.269 174.380 174.700 -0.084 0.000 1.009 390 T CA -0.958 61.098 62.100 -0.072 0.000 0.989 390 T CB 1.166 69.995 68.868 -0.065 0.000 1.004 390 T HN 0.498 nan 8.240 nan 0.000 0.455 391 L N 1.329 122.522 121.223 -0.049 0.000 2.313 391 L HA 0.893 5.229 4.340 -0.007 0.000 0.268 391 L C 0.721 177.674 176.870 0.138 0.000 1.010 391 L CA -1.154 53.654 54.840 -0.054 0.000 0.814 391 L CB 1.927 43.875 42.059 -0.185 0.000 1.304 391 L HN 0.993 nan 8.230 nan 0.000 0.441 392 G N 0.209 109.085 108.800 0.127 0.000 2.730 392 G HA2 0.675 4.630 3.960 -0.007 0.000 0.289 392 G HA3 0.675 4.630 3.960 -0.007 0.000 0.289 392 G C -1.333 173.709 174.900 0.237 0.000 1.341 392 G CA -0.658 44.581 45.100 0.232 0.000 0.932 392 G HN 0.374 nan 8.290 nan 0.000 0.481 393 I N 1.993 122.724 120.570 0.270 0.000 2.291 393 I HA 0.393 4.559 4.170 -0.007 0.000 0.292 393 I C 1.359 177.561 176.117 0.142 0.000 1.064 393 I CA 1.255 62.674 61.300 0.198 0.000 1.269 393 I CB 0.584 38.712 38.000 0.212 0.000 1.418 393 I HN 1.024 nan 8.210 nan 0.000 0.485 394 G N 4.694 113.567 108.800 0.122 0.000 2.665 394 G HA2 -0.372 3.583 3.960 -0.007 0.000 0.326 394 G HA3 -0.372 3.583 3.960 -0.007 0.000 0.326 394 G C 0.998 175.958 174.900 0.100 0.000 1.231 394 G CA 0.514 45.681 45.100 0.111 0.000 0.992 394 G HN 0.572 nan 8.290 nan 0.000 0.549 395 c N 2.306 120.958 118.600 0.087 0.000 2.594 395 c HA 0.335 4.901 4.570 -0.007 0.000 0.265 395 c C 1.332 175.459 174.090 0.061 0.000 1.351 395 c CA 0.324 56.696 56.329 0.071 0.000 1.744 395 c CB -1.374 41.174 42.510 0.063 0.000 1.890 395 c HN 0.534 nan 8.230 nan 0.000 0.551 396 E N 0.961 121.204 120.200 0.073 0.000 2.408 396 E HA 0.090 4.435 4.350 -0.007 0.000 0.259 396 E C 0.283 176.912 176.600 0.049 0.000 1.110 396 E CA 0.154 56.592 56.400 0.064 0.000 0.929 396 E CB 0.418 30.169 29.700 0.085 0.000 0.971 396 E HN 0.239 nan 8.360 nan 0.000 0.438 397 T N 1.573 116.140 114.554 0.021 0.000 2.933 397 T HA 0.081 4.427 4.350 -0.007 0.000 0.306 397 T C -0.003 174.681 174.700 -0.027 0.000 1.045 397 T CA -0.120 61.975 62.100 -0.008 0.000 1.143 397 T CB 0.408 69.259 68.868 -0.028 0.000 1.003 397 T HN 0.511 nan 8.240 nan 0.000 0.540 398 A N 3.135 125.934 122.820 -0.035 0.000 2.409 398 A HA 0.395 4.710 4.320 -0.007 0.000 0.267 398 A C 0.951 178.461 177.584 -0.125 0.000 1.127 398 A CA -0.428 51.580 52.037 -0.049 0.000 0.795 398 A CB 0.070 19.045 19.000 -0.041 0.000 1.061 398 A HN 1.012 nan 8.150 nan 0.000 0.502 399 Q N 1.433 121.101 119.800 -0.221 0.000 1.892 399 Q HA 0.236 4.572 4.340 -0.007 0.000 0.200 399 Q C -1.176 174.546 176.000 -0.464 0.000 0.726 399 Q CA -0.259 55.314 55.803 -0.383 0.000 0.853 399 Q CB 0.148 28.563 28.738 -0.540 0.000 1.211 399 Q HN 0.484 nan 8.270 nan 0.000 0.420 400 F N 3.697 123.631 119.950 -0.026 0.000 2.361 400 F HA 0.517 5.040 4.527 -0.007 0.000 0.364 400 F C -2.287 173.480 175.800 -0.055 0.000 1.120 400 F CA -2.780 55.204 58.000 -0.026 0.000 1.102 400 F CB 0.931 39.930 39.000 -0.003 0.000 1.183 400 F HN -0.124 nan 8.300 nan 0.000 0.476 401 P HA 0.018 nan 4.420 nan 0.000 0.267 401 P C 1.138 178.442 177.300 0.006 0.000 1.205 401 P CA 0.023 63.136 63.100 0.021 0.000 0.765 401 P CB 0.864 32.569 31.700 0.009 0.000 0.828 402 L N 6.758 127.952 121.223 -0.048 0.000 1.997 402 L HA -0.184 4.152 4.340 -0.007 0.000 0.216 402 L C -0.750 176.073 176.870 -0.077 0.000 1.074 402 L CA 2.597 57.380 54.840 -0.095 0.000 0.763 402 L CB -1.443 40.526 42.059 -0.151 0.000 0.890 402 L HN 0.415 nan 8.230 nan 0.000 0.434 403 P HA -0.212 nan 4.420 nan 0.000 0.215 403 P C 1.255 178.489 177.300 -0.110 0.000 1.153 403 P CA 1.240 64.347 63.100 0.013 0.000 0.853 403 P CB -0.018 31.717 31.700 0.058 0.000 0.788 404 Q N -0.116 119.644 119.800 -0.066 0.000 2.079 404 Q HA -0.097 4.239 4.340 -0.007 0.000 0.200 404 Q C 2.021 177.949 176.000 -0.120 0.000 0.974 404 Q CA 1.461 57.225 55.803 -0.064 0.000 0.840 404 Q CB -1.359 27.380 28.738 0.001 0.000 0.898 404 Q HN -0.002 nan 8.270 nan 0.000 0.430 405 V N -0.152 119.695 119.914 -0.111 0.000 2.332 405 V HA -0.226 3.890 4.120 -0.007 0.000 0.248 405 V C 2.164 178.086 176.094 -0.287 0.000 1.055 405 V CA 1.957 64.185 62.300 -0.121 0.000 1.038 405 V CB -1.335 30.501 31.823 0.021 0.000 0.651 405 V HN 0.557 nan 8.190 nan 0.000 0.450 406 G N -0.493 107.951 108.800 -0.595 0.000 2.422 406 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 406 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 406 G C 1.668 176.164 174.900 -0.673 0.000 1.146 406 G CA 0.792 45.154 45.100 -1.230 0.000 0.769 406 G HN 0.473 nan 8.290 nan 0.000 0.547 407 K N 0.290 120.414 120.400 -0.460 0.000 2.057 407 K HA -0.075 4.241 4.320 -0.007 0.000 0.207 407 K C 2.161 178.705 176.600 -0.094 0.000 1.049 407 K CA 1.413 57.604 56.287 -0.160 0.000 0.931 407 K CB -0.088 32.355 32.500 -0.095 0.000 0.714 407 K HN 0.135 nan 8.250 nan 0.000 0.440 408 D N 0.878 121.191 120.400 -0.145 0.000 2.117 408 D HA -0.156 4.480 4.640 -0.007 0.000 0.197 408 D C 1.793 177.983 176.300 -0.183 0.000 0.987 408 D CA 0.749 54.674 54.000 -0.124 0.000 0.829 408 D CB -0.234 40.494 40.800 -0.120 0.000 0.961 408 D HN 0.020 nan 8.370 nan 0.000 0.460 409 L N -0.319 120.724 121.223 -0.299 0.000 2.046 409 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 409 L C 1.904 178.476 176.870 -0.496 0.000 1.077 409 L CA 1.505 56.024 54.840 -0.535 0.000 0.747 409 L CB -0.670 40.995 42.059 -0.656 0.000 0.896 409 L HN -0.098 nan 8.230 nan 0.000 0.432 410 F N 0.386 120.177 119.950 -0.265 0.000 2.407 410 F HA -0.088 4.435 4.527 -0.008 0.000 0.299 410 F C 2.545 178.294 175.800 -0.086 0.000 1.097 410 F CA 1.347 59.270 58.000 -0.129 0.000 1.422 410 F CB -0.351 38.619 39.000 -0.049 0.000 1.067 410 F HN 0.208 nan 8.300 nan 0.000 0.539 411 R N 0.133 120.652 120.500 0.031 0.000 2.092 411 R HA -0.129 4.206 4.340 -0.007 0.000 0.231 411 R C 1.280 177.581 176.300 0.003 0.000 1.119 411 R CA 1.966 58.081 56.100 0.025 0.000 0.970 411 R CB -0.743 29.565 30.300 0.012 0.000 0.864 411 R HN 0.114 nan 8.270 nan 0.000 0.440 412 D N 1.372 121.742 120.400 -0.051 0.000 2.103 412 D HA -0.053 4.583 4.640 -0.007 0.000 0.199 412 D C 2.199 178.480 176.300 -0.032 0.000 0.978 412 D CA 1.126 55.126 54.000 0.000 0.000 0.829 412 D CB -0.245 40.597 40.800 0.069 0.000 0.981 412 D HN 0.168 nan 8.370 nan 0.000 0.464 413 L N 0.480 121.579 121.223 -0.207 0.000 2.043 413 L HA -0.231 4.104 4.340 -0.007 0.000 0.212 413 L C 2.396 179.247 176.870 -0.031 0.000 1.075 413 L CA 1.248 55.971 54.840 -0.195 0.000 0.752 413 L CB -0.451 41.333 42.059 -0.458 0.000 0.891 413 L HN 0.047 nan 8.230 nan 0.000 0.432 414 K N 0.455 120.874 120.400 0.032 0.000 2.063 414 K HA -0.186 4.129 4.320 -0.007 0.000 0.208 414 K C 2.229 178.859 176.600 0.050 0.000 1.048 414 K CA 1.321 57.658 56.287 0.083 0.000 0.928 414 K CB 0.004 32.565 32.500 0.102 0.000 0.713 414 K HN 0.160 nan 8.250 nan 0.000 0.442 415 R N -0.178 120.344 120.500 0.037 0.000 2.081 415 R HA -0.097 4.238 4.340 -0.007 0.000 0.235 415 R C 2.221 178.529 176.300 0.013 0.000 1.131 415 R CA 1.535 57.653 56.100 0.029 0.000 0.960 415 R CB -0.444 29.880 30.300 0.039 0.000 0.856 415 R HN 0.049 nan 8.270 nan 0.000 0.436 416 V N 1.230 121.153 119.914 0.014 0.000 2.332 416 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 416 V C 2.510 178.553 176.094 -0.086 0.000 1.055 416 V CA 2.003 64.290 62.300 -0.022 0.000 1.038 416 V CB -0.899 30.917 31.823 -0.011 0.000 0.651 416 V HN 0.414 nan 8.190 nan 0.000 0.450 417 A N -0.747 122.045 122.820 -0.048 0.000 1.883 417 A HA -0.339 3.977 4.320 -0.007 0.000 0.217 417 A C 2.210 179.795 177.584 0.003 0.000 1.186 417 A CA 2.259 54.285 52.037 -0.019 0.000 0.624 417 A CB -0.627 18.451 19.000 0.130 0.000 0.822 417 A HN 0.600 nan 8.150 nan 0.000 0.444 418 Q N -1.101 118.710 119.800 0.019 0.000 2.112 418 Q HA -0.167 4.169 4.340 -0.007 0.000 0.206 418 Q C 2.251 178.244 176.000 -0.011 0.000 0.987 418 Q CA 2.299 58.112 55.803 0.018 0.000 0.858 418 Q CB -0.368 28.378 28.738 0.014 0.000 0.905 418 Q HN 0.718 nan 8.270 nan 0.000 0.420 419 T N 0.725 115.254 114.554 -0.042 0.000 2.737 419 T HA -0.085 4.261 4.350 -0.007 0.000 0.265 419 T C 1.800 176.451 174.700 -0.082 0.000 1.038 419 T CA 0.890 62.951 62.100 -0.065 0.000 1.144 419 T CB -0.186 68.635 68.868 -0.078 0.000 0.866 419 T HN 0.158 nan 8.240 nan 0.000 0.434 420 L N 0.901 122.034 121.223 -0.151 0.000 2.046 420 L HA -0.104 4.232 4.340 -0.007 0.000 0.208 420 L C 2.473 179.325 176.870 -0.030 0.000 1.077 420 L CA 1.098 55.817 54.840 -0.202 0.000 0.747 420 L CB -0.506 41.170 42.059 -0.637 0.000 0.896 420 L HN 0.139 nan 8.230 nan 0.000 0.432 421 D N -0.505 119.919 120.400 0.040 0.000 2.182 421 D HA -0.164 4.472 4.640 -0.007 0.000 0.201 421 D C 2.381 178.720 176.300 0.065 0.000 0.986 421 D CA 1.683 55.760 54.000 0.128 0.000 0.847 421 D CB -0.034 40.846 40.800 0.133 0.000 0.942 421 D HN 0.372 nan 8.370 nan 0.000 0.467 422 S N 0.202 115.916 115.700 0.023 0.000 2.436 422 S HA -0.085 4.381 4.470 -0.007 0.000 0.228 422 S C 2.188 176.792 174.600 0.006 0.000 1.014 422 S CA 0.521 58.726 58.200 0.008 0.000 0.950 422 S CB -0.535 62.658 63.200 -0.012 0.000 0.784 422 S HN 0.519 nan 8.310 nan 0.000 0.504 423 I N -1.148 119.424 120.570 0.004 0.000 2.852 423 I HA 0.192 4.358 4.170 -0.007 0.000 0.264 423 I C 1.795 177.929 176.117 0.028 0.000 1.179 423 I CA 0.651 61.954 61.300 0.005 0.000 1.480 423 I CB -0.337 37.657 38.000 -0.009 0.000 1.111 423 I HN 0.082 nan 8.210 nan 0.000 0.441 424 N N 1.699 120.434 118.700 0.058 0.000 2.415 424 N HA 0.143 4.878 4.740 -0.007 0.000 0.176 424 N C 0.841 176.388 175.510 0.061 0.000 1.042 424 N CA 1.067 54.163 53.050 0.077 0.000 0.902 424 N CB 0.420 38.993 38.487 0.142 0.000 0.986 424 N HN 0.567 nan 8.380 nan 0.000 0.447 425 G N 0.108 108.941 108.800 0.056 0.000 2.722 425 G HA2 0.225 4.180 3.960 -0.007 0.000 0.686 425 G HA3 0.225 4.180 3.960 -0.007 0.000 0.686 425 G C 0.112 175.046 174.900 0.057 0.000 1.282 425 G CA -0.224 44.902 45.100 0.045 0.000 0.817 425 G HN 0.647 nan 8.290 nan 0.000 0.605 426 G N 0.299 109.129 108.800 0.050 0.000 2.526 426 G HA2 0.291 4.247 3.960 -0.007 0.000 0.250 426 G HA3 0.291 4.247 3.960 -0.007 0.000 0.250 426 G C 0.046 174.985 174.900 0.065 0.000 1.289 426 G CA 0.604 45.734 45.100 0.050 0.000 0.947 426 G HN 1.535 nan 8.290 nan 0.000 0.517 427 E N -0.275 119.962 120.200 0.061 0.000 2.810 427 E HA 0.416 4.761 4.350 -0.007 0.000 0.214 427 E C 1.799 178.448 176.600 0.082 0.000 0.980 427 E CA 0.389 56.834 56.400 0.074 0.000 1.159 427 E CB 0.950 30.683 29.700 0.054 0.000 1.047 427 E HN 0.794 nan 8.360 nan 0.000 0.484 428 A N 0.309 123.167 122.820 0.063 0.000 1.930 428 A HA -0.162 4.154 4.320 -0.007 0.000 0.217 428 A C 1.572 179.155 177.584 -0.001 0.000 1.175 428 A CA 1.160 53.193 52.037 -0.007 0.000 0.627 428 A CB -0.483 18.458 19.000 -0.098 0.000 0.815 428 A HN 0.238 nan 8.150 nan 0.000 0.443 429 Y N -0.312 120.030 120.300 0.069 0.000 2.314 429 Y HA -0.137 4.410 4.550 -0.006 0.000 0.293 429 Y C 2.714 178.673 175.900 0.098 0.000 1.129 429 Y CA 1.686 59.837 58.100 0.085 0.000 1.201 429 Y CB -0.251 38.253 38.460 0.072 0.000 0.999 429 Y HN 0.387 nan 8.280 nan 0.000 0.541 430 Q N 0.113 120.054 119.800 0.234 0.000 2.079 430 Q HA -0.176 4.159 4.340 -0.007 0.000 0.200 430 Q C 2.089 178.173 176.000 0.140 0.000 0.974 430 Q CA 1.348 57.252 55.803 0.167 0.000 0.840 430 Q CB -0.035 28.775 28.738 0.120 0.000 0.898 430 Q HN 0.401 nan 8.270 nan 0.000 0.430 431 K N -0.163 120.303 120.400 0.110 0.000 2.063 431 K HA -0.152 4.164 4.320 -0.007 0.000 0.208 431 K C 2.061 178.718 176.600 0.094 0.000 1.048 431 K CA 1.379 57.714 56.287 0.080 0.000 0.928 431 K CB -0.199 32.333 32.500 0.052 0.000 0.713 431 K HN 0.052 nan 8.250 nan 0.000 0.442 432 V N 1.332 121.321 119.914 0.125 0.000 2.332 432 V HA -0.343 3.773 4.120 -0.007 0.000 0.248 432 V C 2.456 178.689 176.094 0.231 0.000 1.055 432 V CA 1.746 64.148 62.300 0.169 0.000 1.038 432 V CB -0.498 31.445 31.823 0.200 0.000 0.651 432 V HN 0.455 nan 8.190 nan 0.000 0.450 433 C N -0.107 119.365 119.300 0.287 0.000 2.413 433 C HA -0.157 4.299 4.460 -0.007 0.000 0.277 433 C C 2.461 177.532 174.990 0.135 0.000 1.265 433 C CA 0.817 60.059 59.018 0.374 0.000 1.752 433 C CB -1.111 26.863 27.740 0.390 0.000 1.998 433 C HN 0.608 nan 8.230 nan 0.000 0.489 434 D N 0.556 121.010 120.400 0.090 0.000 2.123 434 D HA -0.086 4.549 4.640 -0.007 0.000 0.200 434 D C 2.091 178.371 176.300 -0.034 0.000 0.976 434 D CA 1.084 55.096 54.000 0.020 0.000 0.831 434 D CB -0.475 40.346 40.800 0.034 0.000 0.974 434 D HN 0.595 nan 8.370 nan 0.000 0.469 435 E N 0.307 120.500 120.200 -0.011 0.000 2.051 435 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 435 E C 2.332 178.862 176.600 -0.116 0.000 0.991 435 E CA 0.605 56.983 56.400 -0.038 0.000 0.799 435 E CB -0.036 29.668 29.700 0.007 0.000 0.748 435 E HN 0.228 nan 8.360 nan 0.000 0.449 436 L N 0.231 121.362 121.223 -0.153 0.000 2.109 436 L HA -0.092 4.243 4.340 -0.007 0.000 0.207 436 L C 2.521 179.046 176.870 -0.575 0.000 1.086 436 L CA 0.334 54.967 54.840 -0.344 0.000 0.760 436 L CB -0.291 41.615 42.059 -0.254 0.000 0.910 436 L HN 0.082 nan 8.230 nan 0.000 0.437 437 V N 0.332 119.846 119.914 -0.666 0.000 2.594 437 V HA -0.256 3.860 4.120 -0.007 0.000 0.253 437 V C 2.579 178.577 176.094 -0.160 0.000 1.069 437 V CA 1.699 63.684 62.300 -0.525 0.000 1.082 437 V CB -0.130 31.462 31.823 -0.385 0.000 0.680 437 V HN 0.438 nan 8.190 nan 0.000 0.469 438 A N -1.416 121.300 122.820 -0.173 0.000 2.019 438 A HA -0.230 4.086 4.320 -0.007 0.000 0.219 438 A C 2.230 179.743 177.584 -0.118 0.000 1.164 438 A CA 1.854 53.830 52.037 -0.102 0.000 0.644 438 A CB -1.102 17.844 19.000 -0.090 0.000 0.805 438 A HN 0.668 nan 8.150 nan 0.000 0.449 439 C N -1.568 117.591 119.300 -0.234 0.000 2.419 439 C HA -0.032 4.424 4.460 -0.007 0.000 0.283 439 C C 2.191 177.033 174.990 -0.247 0.000 1.373 439 C CA 0.457 59.289 59.018 -0.309 0.000 1.781 439 C CB -1.857 25.568 27.740 -0.525 0.000 1.886 439 C HN 0.641 nan 8.230 nan 0.000 0.520 440 F N 0.911 120.861 119.950 0.000 0.000 2.259 440 F HA -0.048 4.475 4.527 -0.006 0.000 0.298 440 F C 2.188 177.991 175.800 0.005 0.000 1.088 440 F CA 1.390 59.399 58.000 0.015 0.000 1.358 440 F CB -0.465 38.485 39.000 -0.084 0.000 1.040 440 F HN 0.194 nan 8.300 nan 0.000 0.505 441 D N -0.961 119.509 120.400 0.117 0.000 2.249 441 D HA -0.039 4.596 4.640 -0.007 0.000 0.205 441 D C 0.335 176.654 176.300 0.032 0.000 0.962 441 D CA 0.848 54.885 54.000 0.061 0.000 0.860 441 D CB -0.086 40.734 40.800 0.034 0.000 0.955 441 D HN 0.042 nan 8.370 nan 0.000 0.505 442 N N 0.155 118.858 118.700 0.005 0.000 2.664 442 N HA 0.132 4.867 4.740 -0.007 0.000 0.257 442 N C -2.239 173.243 175.510 -0.047 0.000 1.108 442 N CA -1.687 51.354 53.050 -0.015 0.000 0.822 442 N CB 1.881 40.351 38.487 -0.029 0.000 1.199 442 N HN -0.191 nan 8.380 nan 0.000 0.529 443 P HA -0.023 nan 4.420 nan 0.000 0.228 443 P C 0.182 177.424 177.300 -0.096 0.000 1.151 443 P CA 0.802 63.860 63.100 -0.070 0.000 0.770 443 P CB 0.551 32.272 31.700 0.034 0.000 0.786 444 D N -0.394 119.977 120.400 -0.049 0.000 2.371 444 D HA 0.014 4.649 4.640 -0.007 0.000 0.221 444 D C 1.800 178.060 176.300 -0.067 0.000 0.986 444 D CA 0.544 54.520 54.000 -0.040 0.000 0.899 444 D CB -0.033 40.757 40.800 -0.017 0.000 0.902 444 D HN 0.291 nan 8.370 nan 0.000 0.530 445 L N 0.677 121.841 121.223 -0.099 0.000 2.418 445 L HA 0.003 4.339 4.340 -0.007 0.000 0.218 445 L C 1.375 178.174 176.870 -0.119 0.000 1.125 445 L CA 0.258 55.033 54.840 -0.109 0.000 0.835 445 L CB -0.168 41.816 42.059 -0.125 0.000 0.953 445 L HN 0.001 nan 8.230 nan 0.000 0.454 446 T N -3.687 110.756 114.554 -0.186 0.000 2.860 446 T HA 0.044 4.390 4.350 -0.007 0.000 0.299 446 T C 1.101 175.847 174.700 0.078 0.000 1.045 446 T CA -0.481 61.490 62.100 -0.215 0.000 1.071 446 T CB 0.702 69.279 68.868 -0.484 0.000 0.985 446 T HN -0.115 nan 8.240 nan 0.000 0.537 447 F N 1.346 121.258 119.950 -0.063 0.000 2.126 447 F HA -0.083 4.441 4.527 -0.005 0.000 0.299 447 F C 3.043 178.940 175.800 0.160 0.000 1.096 447 F CA 1.303 59.409 58.000 0.177 0.000 1.255 447 F CB -1.500 37.645 39.000 0.243 0.000 0.997 447 F HN 0.810 nan 8.300 nan 0.000 0.479 448 S N 0.063 115.904 115.700 0.233 0.000 2.368 448 S HA -0.094 4.372 4.470 -0.007 0.000 0.224 448 S C 2.265 176.927 174.600 0.103 0.000 1.029 448 S CA 0.846 59.131 58.200 0.142 0.000 0.988 448 S CB -0.961 62.284 63.200 0.076 0.000 0.838 448 S HN 0.227 nan 8.310 nan 0.000 0.462 449 A N 2.282 125.136 122.820 0.057 0.000 1.930 449 A HA 0.032 4.348 4.320 -0.007 0.000 0.217 449 A C 2.388 180.001 177.584 0.048 0.000 1.175 449 A CA 1.225 53.283 52.037 0.035 0.000 0.627 449 A CB -0.561 18.440 19.000 0.002 0.000 0.815 449 A HN 0.556 nan 8.150 nan 0.000 0.443 450 R N -1.153 119.393 120.500 0.077 0.000 2.073 450 R HA -0.068 4.267 4.340 -0.007 0.000 0.234 450 R C 1.989 178.410 176.300 0.201 0.000 1.134 450 R CA 1.538 57.676 56.100 0.064 0.000 0.952 450 R CB -0.455 29.781 30.300 -0.107 0.000 0.850 450 R HN 0.501 nan 8.270 nan 0.000 0.433 451 I N 0.618 121.381 120.570 0.322 0.000 2.439 451 I HA -0.156 4.010 4.170 -0.007 0.000 0.251 451 I C 1.819 177.995 176.117 0.099 0.000 1.139 451 I CA 0.862 62.315 61.300 0.255 0.000 1.438 451 I CB -0.095 37.984 38.000 0.132 0.000 1.085 451 I HN 0.084 nan 8.210 nan 0.000 0.427 452 L N 0.481 121.736 121.223 0.054 0.000 2.046 452 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 452 L C 2.581 179.400 176.870 -0.084 0.000 1.077 452 L CA 1.696 56.509 54.840 -0.044 0.000 0.747 452 L CB -0.697 41.328 42.059 -0.057 0.000 0.896 452 L HN 0.147 nan 8.230 nan 0.000 0.432 453 R N -1.172 119.308 120.500 -0.032 0.000 2.083 453 R HA -0.169 4.167 4.340 -0.007 0.000 0.237 453 R C 2.512 178.790 176.300 -0.036 0.000 1.137 453 R CA 1.559 57.634 56.100 -0.042 0.000 0.951 453 R CB -0.787 29.503 30.300 -0.017 0.000 0.851 453 R HN 0.447 nan 8.270 nan 0.000 0.434 454 S N 0.545 116.251 115.700 0.010 0.000 2.359 454 S HA -0.166 4.300 4.470 -0.007 0.000 0.224 454 S C 1.969 176.554 174.600 -0.025 0.000 1.035 454 S CA 1.352 59.557 58.200 0.008 0.000 1.018 454 S CB -0.026 63.232 63.200 0.097 0.000 0.876 454 S HN 0.194 nan 8.310 nan 0.000 0.448 455 M N 0.507 120.091 119.600 -0.027 0.000 2.175 455 M HA 0.012 4.488 4.480 -0.007 0.000 0.264 455 M C 1.928 178.179 176.300 -0.082 0.000 1.063 455 M CA 1.348 56.622 55.300 -0.043 0.000 1.119 455 M CB -0.312 32.258 32.600 -0.050 0.000 1.377 455 M HN 0.357 nan 8.290 nan 0.000 0.415 456 I N -0.225 120.259 120.570 -0.144 0.000 2.394 456 I HA -0.284 3.882 4.170 -0.007 0.000 0.251 456 I C 1.530 177.606 176.117 -0.068 0.000 1.136 456 I CA 1.046 62.255 61.300 -0.152 0.000 1.425 456 I CB -0.534 37.344 38.000 -0.203 0.000 1.079 456 I HN 0.268 nan 8.210 nan 0.000 0.425 457 D N 0.138 120.503 120.400 -0.059 0.000 2.183 457 D HA -0.071 4.565 4.640 -0.007 0.000 0.205 457 D C 1.899 178.177 176.300 -0.035 0.000 0.962 457 D CA 1.823 55.797 54.000 -0.043 0.000 0.849 457 D CB 0.177 40.948 40.800 -0.049 0.000 0.978 457 D HN 0.357 nan 8.370 nan 0.000 0.488 458 T N -3.427 111.105 114.554 -0.036 0.000 3.058 458 T HA 0.484 4.830 4.350 -0.007 0.000 0.278 458 T C 0.945 175.646 174.700 0.002 0.000 0.974 458 T CA 0.238 62.321 62.100 -0.028 0.000 0.893 458 T CB 1.077 69.911 68.868 -0.057 0.000 1.138 458 T HN 0.243 nan 8.240 nan 0.000 0.529 459 G N 1.634 110.440 108.800 0.010 0.000 2.860 459 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.553 459 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.553 459 G C 0.492 175.433 174.900 0.068 0.000 1.439 459 G CA -0.301 44.826 45.100 0.046 0.000 0.879 459 G HN 0.318 nan 8.290 nan 0.000 0.545 460 I N 1.223 121.859 120.570 0.110 0.000 2.127 460 I HA -0.154 4.012 4.170 -0.007 0.000 0.241 460 I C 3.070 179.350 176.117 0.271 0.000 1.075 460 I CA 2.277 63.679 61.300 0.170 0.000 1.334 460 I CB -0.754 37.360 38.000 0.190 0.000 1.040 460 I HN 0.770 nan 8.210 nan 0.000 0.405 461 G N 0.400 109.361 108.800 0.269 0.000 2.459 461 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.217 461 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.217 461 G C 1.689 176.742 174.900 0.255 0.000 1.183 461 G CA 0.912 46.214 45.100 0.336 0.000 0.776 461 G HN 0.505 nan 8.290 nan 0.000 0.552 462 G N -0.169 108.701 108.800 0.118 0.000 2.421 462 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.216 462 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.216 462 G C 1.850 176.730 174.900 -0.034 0.000 1.171 462 G CA 1.762 46.883 45.100 0.035 0.000 0.775 462 G HN 0.387 nan 8.290 nan 0.000 0.543 463 T N 0.822 115.353 114.554 -0.038 0.000 2.674 463 T HA -0.048 4.298 4.350 -0.007 0.000 0.265 463 T C 2.499 177.116 174.700 -0.139 0.000 1.039 463 T CA 1.710 63.746 62.100 -0.107 0.000 1.150 463 T CB -0.688 68.170 68.868 -0.017 0.000 0.864 463 T HN 0.352 nan 8.240 nan 0.000 0.427 464 G N 1.479 110.168 108.800 -0.185 0.000 2.446 464 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.217 464 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.217 464 G C 1.621 176.234 174.900 -0.479 0.000 1.168 464 G CA 0.818 45.487 45.100 -0.717 0.000 0.771 464 G HN 0.438 nan 8.290 nan 0.000 0.551 465 K N 0.559 120.945 120.400 -0.023 0.000 2.063 465 K HA -0.023 4.293 4.320 -0.007 0.000 0.208 465 K C 2.950 179.521 176.600 -0.048 0.000 1.048 465 K CA 1.108 57.457 56.287 0.103 0.000 0.928 465 K CB -0.239 32.347 32.500 0.143 0.000 0.713 465 K HN 0.285 nan 8.250 nan 0.000 0.442 466 A N 0.785 123.521 122.820 -0.141 0.000 1.873 466 A HA -0.126 4.190 4.320 -0.007 0.000 0.215 466 A C 1.930 179.335 177.584 -0.298 0.000 1.186 466 A CA 1.223 53.121 52.037 -0.233 0.000 0.616 466 A CB -0.607 18.190 19.000 -0.338 0.000 0.823 466 A HN 0.163 nan 8.150 nan 0.000 0.442 467 F N 0.201 119.926 119.950 -0.376 0.000 2.186 467 F HA -0.016 4.505 4.527 -0.011 0.000 0.299 467 F C 2.784 178.198 175.800 -0.643 0.000 1.090 467 F CA 0.595 58.194 58.000 -0.668 0.000 1.307 467 F CB -0.689 37.905 39.000 -0.677 0.000 1.019 467 F HN 0.255 nan 8.300 nan 0.000 0.489 468 A N -0.323 122.401 122.820 -0.159 0.000 1.933 468 A HA -0.248 4.068 4.320 -0.007 0.000 0.218 468 A C 2.105 179.699 177.584 0.016 0.000 1.175 468 A CA 2.013 54.040 52.037 -0.016 0.000 0.628 468 A CB -0.749 18.291 19.000 0.067 0.000 0.814 468 A HN 0.359 nan 8.150 nan 0.000 0.444 469 E N 0.229 120.410 120.200 -0.032 0.000 2.047 469 E HA -0.002 4.343 4.350 -0.007 0.000 0.191 469 E C 2.026 178.615 176.600 -0.018 0.000 0.987 469 E CA 1.637 58.028 56.400 -0.014 0.000 0.799 469 E CB -0.535 29.146 29.700 -0.032 0.000 0.752 469 E HN 0.418 nan 8.360 nan 0.000 0.449 470 A N -0.167 122.601 122.820 -0.087 0.000 1.908 470 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 470 A C 2.088 179.730 177.584 0.098 0.000 1.181 470 A CA 1.709 53.716 52.037 -0.050 0.000 0.627 470 A CB -1.040 17.876 19.000 -0.140 0.000 0.818 470 A HN 0.443 nan 8.150 nan 0.000 0.445 471 Y N -0.253 120.077 120.300 0.049 0.000 2.314 471 Y HA -0.090 4.453 4.550 -0.013 0.000 0.293 471 Y C 2.458 178.371 175.900 0.022 0.000 1.129 471 Y CA 0.826 58.943 58.100 0.028 0.000 1.201 471 Y CB -0.781 37.690 38.460 0.019 0.000 0.999 471 Y HN 0.448 nan 8.280 nan 0.000 0.541 472 R N 0.678 121.284 120.500 0.176 0.000 2.083 472 R HA -0.174 4.161 4.340 -0.007 0.000 0.237 472 R C 1.680 178.020 176.300 0.067 0.000 1.137 472 R CA 1.802 57.965 56.100 0.104 0.000 0.951 472 R CB -0.206 30.137 30.300 0.071 0.000 0.851 472 R HN 0.249 nan 8.270 nan 0.000 0.434 473 N N 0.913 119.650 118.700 0.062 0.000 2.166 473 N HA -0.137 4.599 4.740 -0.007 0.000 0.186 473 N C 1.949 177.483 175.510 0.040 0.000 1.019 473 N CA 1.202 54.275 53.050 0.038 0.000 0.856 473 N CB -0.229 38.274 38.487 0.027 0.000 0.993 473 N HN 0.273 nan 8.380 nan 0.000 0.426 474 L N 0.767 122.031 121.223 0.069 0.000 1.961 474 L HA -0.132 4.204 4.340 -0.007 0.000 0.210 474 L C 2.236 179.117 176.870 0.019 0.000 1.072 474 L CA 1.099 55.970 54.840 0.051 0.000 0.749 474 L CB -0.688 41.417 42.059 0.076 0.000 0.889 474 L HN 0.090 nan 8.230 nan 0.000 0.432 475 L N -0.737 120.501 121.223 0.024 0.000 2.187 475 L HA -0.195 4.140 4.340 -0.007 0.000 0.213 475 L C 2.738 179.600 176.870 -0.014 0.000 1.100 475 L CA 1.060 55.899 54.840 -0.002 0.000 0.765 475 L CB -0.490 41.579 42.059 0.017 0.000 0.904 475 L HN 0.210 nan 8.230 nan 0.000 0.437 476 R N -0.516 119.980 120.500 -0.007 0.000 2.090 476 R HA -0.086 4.250 4.340 -0.007 0.000 0.228 476 R C 2.091 178.377 176.300 -0.024 0.000 1.110 476 R CA 0.843 56.927 56.100 -0.026 0.000 0.973 476 R CB 0.048 30.337 30.300 -0.017 0.000 0.869 476 R HN 0.308 nan 8.270 nan 0.000 0.440 477 E N 0.591 120.783 120.200 -0.013 0.000 2.216 477 E HA -0.003 4.343 4.350 -0.007 0.000 0.192 477 E C -0.062 176.531 176.600 -0.012 0.000 0.973 477 E CA 0.360 56.754 56.400 -0.011 0.000 0.851 477 E CB 0.193 29.890 29.700 -0.004 0.000 0.804 477 E HN 0.350 nan 8.360 nan 0.000 0.477 478 E N 2.747 122.938 120.200 -0.016 0.000 2.366 478 E HA 0.060 4.405 4.350 -0.007 0.000 0.266 478 E C -2.299 174.291 176.600 -0.018 0.000 1.015 478 E CA -1.531 54.857 56.400 -0.020 0.000 0.906 478 E CB 0.430 30.111 29.700 -0.031 0.000 0.979 478 E HN -0.028 nan 8.360 nan 0.000 0.443 479 P HA 0.012 nan 4.420 nan 0.000 0.271 479 P C -0.553 176.740 177.300 -0.012 0.000 1.218 479 P CA -0.088 63.008 63.100 -0.007 0.000 0.780 479 P CB 0.516 32.213 31.700 -0.005 0.000 0.901 480 L N 2.392 123.616 121.223 0.003 0.000 2.410 480 L HA 0.071 4.407 4.340 -0.007 0.000 0.273 480 L C 1.508 178.365 176.870 -0.023 0.000 1.152 480 L CA 0.476 55.315 54.840 -0.002 0.000 0.855 480 L CB 0.066 42.152 42.059 0.045 0.000 1.129 480 L HN 0.507 nan 8.230 nan 0.000 0.463 481 E N 2.264 122.431 120.200 -0.054 0.000 2.206 481 E HA 0.062 4.408 4.350 -0.007 0.000 0.195 481 E C 1.468 178.026 176.600 -0.069 0.000 0.935 481 E CA 0.561 56.927 56.400 -0.057 0.000 0.875 481 E CB 0.537 30.199 29.700 -0.064 0.000 0.841 481 E HN 0.635 nan 8.360 nan 0.000 0.477 482 I N 0.416 120.912 120.570 -0.122 0.000 3.196 482 I HA 0.047 4.213 4.170 -0.007 0.000 0.248 482 I C 0.464 176.490 176.117 -0.152 0.000 1.105 482 I CA -0.021 61.202 61.300 -0.130 0.000 1.482 482 I CB 0.478 38.353 38.000 -0.209 0.000 1.400 482 I HN -0.096 nan 8.210 nan 0.000 0.464 483 L N 2.348 123.406 121.223 -0.275 0.000 2.417 483 L HA 0.234 4.569 4.340 -0.007 0.000 0.268 483 L C -0.148 176.657 176.870 -0.108 0.000 1.158 483 L CA -0.217 54.436 54.840 -0.311 0.000 0.819 483 L CB 0.181 41.855 42.059 -0.642 0.000 1.112 483 L HN 0.163 nan 8.230 nan 0.000 0.458 484 R N 1.159 121.619 120.500 -0.065 0.000 2.832 484 R HA 0.197 4.533 4.340 -0.007 0.000 0.271 484 R C 0.694 177.058 176.300 0.106 0.000 0.996 484 R CA -0.844 55.276 56.100 0.033 0.000 0.977 484 R CB 0.967 31.277 30.300 0.018 0.000 1.168 484 R HN 0.625 nan 8.270 nan 0.000 0.482 485 E N 1.632 121.921 120.200 0.148 0.000 2.136 485 E HA -0.322 4.023 4.350 -0.007 0.000 0.208 485 E C 1.047 177.725 176.600 0.129 0.000 1.035 485 E CA 2.444 58.951 56.400 0.179 0.000 0.838 485 E CB 0.236 30.043 29.700 0.177 0.000 0.748 485 E HN 0.678 nan 8.360 nan 0.000 0.459 486 E N -0.210 120.043 120.200 0.087 0.000 2.265 486 E HA -0.202 4.143 4.350 -0.007 0.000 0.196 486 E C 1.325 177.954 176.600 0.049 0.000 0.996 486 E CA 1.357 57.797 56.400 0.067 0.000 0.832 486 E CB -0.028 29.701 29.700 0.048 0.000 0.756 486 E HN 0.297 nan 8.360 nan 0.000 0.491 487 D N 0.100 120.511 120.400 0.018 0.000 2.194 487 D HA -0.049 4.587 4.640 -0.007 0.000 0.204 487 D C 1.516 177.812 176.300 -0.006 0.000 0.964 487 D CA 0.704 54.693 54.000 -0.017 0.000 0.846 487 D CB -0.173 40.551 40.800 -0.126 0.000 0.962 487 D HN 0.248 nan 8.370 nan 0.000 0.490 488 F N 0.912 120.830 119.950 -0.053 0.000 2.206 488 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 488 F C 2.479 178.267 175.800 -0.020 0.000 1.090 488 F CA 0.402 58.329 58.000 -0.123 0.000 1.323 488 F CB -0.488 37.930 39.000 -0.970 0.000 1.028 488 F HN -0.207 nan 8.300 nan 0.000 0.492 489 V N -0.061 119.944 119.914 0.152 0.000 2.295 489 V HA -0.314 3.802 4.120 -0.007 0.000 0.246 489 V C 2.587 178.736 176.094 0.093 0.000 1.049 489 V CA 1.834 64.219 62.300 0.141 0.000 1.024 489 V CB -1.324 30.571 31.823 0.121 0.000 0.648 489 V HN 0.343 nan 8.190 nan 0.000 0.447 490 A N -0.066 122.789 122.820 0.058 0.000 1.883 490 A HA -0.283 4.033 4.320 -0.007 0.000 0.217 490 A C 2.196 179.762 177.584 -0.029 0.000 1.186 490 A CA 2.219 54.266 52.037 0.016 0.000 0.624 490 A CB -0.583 18.422 19.000 0.009 0.000 0.822 490 A HN 0.537 nan 8.150 nan 0.000 0.444 491 E N -0.025 120.132 120.200 -0.072 0.000 2.150 491 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 491 E C 2.089 178.638 176.600 -0.086 0.000 0.985 491 E CA 1.207 57.452 56.400 -0.259 0.000 0.814 491 E CB -0.312 28.985 29.700 -0.671 0.000 0.752 491 E HN 0.559 nan 8.360 nan 0.000 0.466 492 R N 0.570 121.135 120.500 0.109 0.000 2.082 492 R HA -0.193 4.143 4.340 -0.007 0.000 0.234 492 R C 2.011 178.364 176.300 0.088 0.000 1.136 492 R CA 2.017 58.221 56.100 0.172 0.000 0.935 492 R CB -0.258 30.155 30.300 0.189 0.000 0.842 492 R HN 0.247 nan 8.270 nan 0.000 0.430 493 E N -0.021 120.210 120.200 0.052 0.000 2.031 493 E HA -0.192 4.153 4.350 -0.007 0.000 0.193 493 E C 2.042 178.645 176.600 0.005 0.000 0.994 493 E CA 1.386 57.804 56.400 0.030 0.000 0.800 493 E CB -0.212 29.501 29.700 0.022 0.000 0.752 493 E HN 0.501 nan 8.360 nan 0.000 0.447 494 A N 1.391 124.195 122.820 -0.027 0.000 1.883 494 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 494 A C 2.357 179.907 177.584 -0.055 0.000 1.186 494 A CA 2.288 54.291 52.037 -0.056 0.000 0.624 494 A CB -0.915 18.023 19.000 -0.102 0.000 0.822 494 A HN 0.345 nan 8.150 nan 0.000 0.444 495 S N -0.334 115.330 115.700 -0.061 0.000 2.368 495 S HA -0.201 4.265 4.470 -0.007 0.000 0.225 495 S C 1.710 176.324 174.600 0.023 0.000 1.030 495 S CA 1.551 59.737 58.200 -0.023 0.000 0.999 495 S CB -0.473 62.751 63.200 0.041 0.000 0.844 495 S HN 0.543 nan 8.310 nan 0.000 0.459 496 E N 1.355 121.579 120.200 0.040 0.000 2.110 496 E HA -0.117 4.228 4.350 -0.007 0.000 0.193 496 E C 2.284 178.894 176.600 0.016 0.000 0.988 496 E CA 0.845 57.269 56.400 0.039 0.000 0.804 496 E CB -0.426 29.301 29.700 0.044 0.000 0.745 496 E HN 0.660 nan 8.360 nan 0.000 0.458 497 R N 1.010 121.513 120.500 0.005 0.000 2.073 497 R HA -0.098 4.238 4.340 -0.007 0.000 0.234 497 R C 2.371 178.665 176.300 -0.010 0.000 1.134 497 R CA 1.314 57.411 56.100 -0.004 0.000 0.952 497 R CB -0.011 30.282 30.300 -0.010 0.000 0.850 497 R HN 0.034 nan 8.270 nan 0.000 0.433 498 R N 0.189 120.679 120.500 -0.017 0.000 2.091 498 R HA -0.208 4.128 4.340 -0.007 0.000 0.238 498 R C 2.512 178.801 176.300 -0.018 0.000 1.136 498 R CA 2.045 58.132 56.100 -0.022 0.000 0.959 498 R CB -0.359 29.921 30.300 -0.033 0.000 0.856 498 R HN 0.427 nan 8.270 nan 0.000 0.437 499 Q N 0.887 120.683 119.800 -0.007 0.000 2.084 499 Q HA -0.263 4.073 4.340 -0.007 0.000 0.202 499 Q C 2.036 178.028 176.000 -0.015 0.000 0.978 499 Q CA 1.696 57.495 55.803 -0.006 0.000 0.844 499 Q CB 0.053 28.800 28.738 0.016 0.000 0.898 499 Q HN 0.342 nan 8.270 nan 0.000 0.426 500 Q N 0.189 119.983 119.800 -0.009 0.000 2.084 500 Q HA -0.197 4.139 4.340 -0.007 0.000 0.202 500 Q C 1.804 177.794 176.000 -0.017 0.000 0.978 500 Q CA 1.929 57.725 55.803 -0.012 0.000 0.844 500 Q CB 0.123 28.858 28.738 -0.006 0.000 0.898 500 Q HN 0.463 nan 8.270 nan 0.000 0.426 501 E N -0.480 119.710 120.200 -0.017 0.000 2.072 501 E HA -0.156 4.190 4.350 -0.007 0.000 0.191 501 E C 1.881 178.466 176.600 -0.025 0.000 0.985 501 E CA 1.069 57.457 56.400 -0.019 0.000 0.801 501 E CB 0.032 29.722 29.700 -0.017 0.000 0.750 501 E HN 0.376 nan 8.360 nan 0.000 0.452 502 M N 0.128 119.708 119.600 -0.033 0.000 2.229 502 M HA -0.159 4.316 4.480 -0.007 0.000 0.264 502 M C 1.901 178.164 176.300 -0.062 0.000 1.063 502 M CA 1.321 56.591 55.300 -0.049 0.000 1.114 502 M CB -0.020 32.544 32.600 -0.061 0.000 1.387 502 M HN 0.047 nan 8.290 nan 0.000 0.420 503 E N 0.372 120.540 120.200 -0.052 0.000 2.046 503 E HA -0.115 4.231 4.350 -0.007 0.000 0.190 503 E C 2.120 178.694 176.600 -0.045 0.000 0.982 503 E CA 1.275 57.641 56.400 -0.057 0.000 0.800 503 E CB -0.097 29.576 29.700 -0.045 0.000 0.756 503 E HN 0.491 nan 8.360 nan 0.000 0.449 504 A N 1.096 123.898 122.820 -0.031 0.000 1.930 504 A HA -0.044 4.272 4.320 -0.007 0.000 0.217 504 A C 2.298 179.872 177.584 -0.017 0.000 1.175 504 A CA 1.508 53.533 52.037 -0.020 0.000 0.627 504 A CB -0.518 18.474 19.000 -0.014 0.000 0.815 504 A HN 0.284 nan 8.150 nan 0.000 0.443 505 A N -0.292 122.516 122.820 -0.021 0.000 2.119 505 A HA 0.054 4.370 4.320 -0.007 0.000 0.217 505 A C 0.304 177.880 177.584 -0.013 0.000 1.153 505 A CA 0.437 52.467 52.037 -0.013 0.000 0.692 505 A CB -0.382 18.610 19.000 -0.012 0.000 0.799 505 A HN 0.408 nan 8.150 nan 0.000 0.458 506 D N 0.392 120.773 120.400 -0.033 0.000 2.458 506 D HA 0.178 4.814 4.640 -0.007 0.000 0.243 506 D C 1.356 177.657 176.300 0.002 0.000 1.146 506 D CA 1.182 55.161 54.000 -0.035 0.000 0.877 506 D CB 1.189 41.942 40.800 -0.078 0.000 1.176 506 D HN 0.387 nan 8.370 nan 0.000 0.461 507 T N -1.033 113.540 114.554 0.032 0.000 3.001 507 T HA 0.161 4.507 4.350 -0.007 0.000 0.251 507 T C 0.518 175.258 174.700 0.066 0.000 1.040 507 T CA -0.167 61.961 62.100 0.047 0.000 0.985 507 T CB 0.555 69.456 68.868 0.054 0.000 1.011 507 T HN 0.291 nan 8.240 nan 0.000 0.509 508 E N 1.658 121.912 120.200 0.090 0.000 2.299 508 E HA 0.502 4.848 4.350 -0.007 0.000 0.265 508 E C -2.965 173.711 176.600 0.128 0.000 0.911 508 E CA -2.839 53.636 56.400 0.123 0.000 0.789 508 E CB 1.608 31.427 29.700 0.199 0.000 1.246 508 E HN 0.079 nan 8.360 nan 0.000 0.427 509 P HA -0.044 nan 4.420 nan 0.000 0.268 509 P C -0.154 177.283 177.300 0.228 0.000 1.205 509 P CA -0.014 63.176 63.100 0.149 0.000 0.771 509 P CB 0.341 32.110 31.700 0.115 0.000 0.858 510 F N 3.561 123.563 119.950 0.088 0.000 2.161 510 F HA -0.212 4.311 4.527 -0.007 0.000 0.300 510 F C 2.057 177.998 175.800 0.234 0.000 1.089 510 F CA 2.013 60.094 58.000 0.135 0.000 1.282 510 F CB -0.772 38.272 39.000 0.072 0.000 1.010 510 F HN 0.354 nan 8.300 nan 0.000 0.485 511 A N -0.382 122.489 122.820 0.085 0.000 1.933 511 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 511 A C 2.348 179.926 177.584 -0.010 0.000 1.175 511 A CA 1.839 53.864 52.037 -0.021 0.000 0.628 511 A CB -1.306 17.726 19.000 0.053 0.000 0.814 511 A HN 0.265 nan 8.150 nan 0.000 0.444 512 V N -2.143 117.809 119.914 0.063 0.000 2.270 512 V HA -0.248 3.868 4.120 -0.007 0.000 0.245 512 V C 2.174 178.322 176.094 0.090 0.000 1.043 512 V CA 1.833 64.173 62.300 0.067 0.000 1.014 512 V CB -0.951 30.925 31.823 0.088 0.000 0.645 512 V HN 0.869 nan 8.190 nan 0.000 0.447 513 W N 0.196 121.476 121.300 -0.034 0.000 2.325 513 W HA -0.256 4.400 4.660 -0.007 0.000 0.299 513 W C 2.141 178.665 176.519 0.008 0.000 1.215 513 W CA 1.937 59.292 57.345 0.016 0.000 1.244 513 W CB -0.211 29.273 29.460 0.041 0.000 1.140 513 W HN 0.201 nan 8.180 nan 0.000 0.523 514 L N 1.160 122.408 121.223 0.041 0.000 2.005 514 L HA -0.196 4.140 4.340 -0.007 0.000 0.207 514 L C 2.497 179.288 176.870 -0.133 0.000 1.072 514 L CA 2.675 57.444 54.840 -0.117 0.000 0.744 514 L CB -1.478 40.386 42.059 -0.326 0.000 0.895 514 L HN -0.100 nan 8.230 nan 0.000 0.433 515 E N -0.327 119.811 120.200 -0.104 0.000 2.169 515 E HA -0.336 4.010 4.350 -0.007 0.000 0.202 515 E C 2.153 178.663 176.600 -0.150 0.000 1.016 515 E CA 1.854 58.198 56.400 -0.092 0.000 0.817 515 E CB -0.602 29.058 29.700 -0.066 0.000 0.736 515 E HN 0.605 nan 8.360 nan 0.000 0.462 516 K N -1.095 119.163 120.400 -0.237 0.000 2.366 516 K HA -0.003 4.313 4.320 -0.007 0.000 0.198 516 K C 1.077 177.323 176.600 -0.590 0.000 1.044 516 K CA 0.981 57.032 56.287 -0.393 0.000 0.973 516 K CB 0.024 32.238 32.500 -0.477 0.000 0.767 516 K HN 0.422 nan 8.250 nan 0.000 0.475 517 H N -1.061 117.718 119.070 -0.485 0.000 2.567 517 H HA 0.334 4.886 4.556 -0.007 0.000 0.267 517 H C -0.445 174.774 175.328 -0.182 0.000 1.148 517 H CA -0.358 55.399 56.048 -0.485 0.000 1.031 517 H CB 1.009 30.167 29.762 -1.007 0.000 1.691 517 H HN 0.102 nan 8.280 nan 0.000 0.588 518 A N 0.000 122.827 122.820 0.011 0.000 2.254 518 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 518 A CA 0.000 52.108 52.037 0.118 0.000 0.836 518 A CB 0.000 19.069 19.000 0.115 0.000 0.831 518 A HN 0.000 nan 8.150 nan 0.000 0.486