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_B 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 AKSXXXXGAD AKEKISAGYF RVIRNYYRFG WVIPYLFGAS DATA SEQUENCE PAISSSFLXX XXXSLPFEKT ESGMYYLPYA TSLRLSDLGY XXXXQSNLGI 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 0.000 176.080 176.117 -0.061 0.000 1.063 2 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 2 I CB 0.000 37.848 38.000 -0.254 0.000 1.214 3 P HA 0.210 nan 4.420 nan 0.000 0.272 3 P C -0.579 176.762 177.300 0.068 0.000 1.254 3 P CA -0.167 62.972 63.100 0.065 0.000 0.795 3 P CB 0.603 32.349 31.700 0.078 0.000 1.022 4 D N -0.143 120.285 120.400 0.048 0.000 2.347 4 D HA 0.145 4.784 4.640 -0.002 0.000 0.235 4 D C -0.097 176.217 176.300 0.023 0.000 1.149 4 D CA -0.160 53.865 54.000 0.042 0.000 0.850 4 D CB 0.347 41.167 40.800 0.032 0.000 1.061 4 D HN -0.052 nan 8.370 nan 0.000 0.487 5 V N 3.092 123.031 119.914 0.042 0.000 3.253 5 V HA -0.027 4.092 4.120 -0.002 0.000 0.320 5 V C 2.137 178.252 176.094 0.036 0.000 1.442 5 V CA 0.496 62.797 62.300 0.001 0.000 1.097 5 V CB -0.178 31.631 31.823 -0.023 0.000 1.008 5 V HN 0.626 nan 8.190 nan 0.000 0.463 6 S N 0.896 116.625 115.700 0.048 0.000 2.368 6 S HA -0.420 4.049 4.470 -0.002 0.000 0.226 6 S C 1.902 176.539 174.600 0.061 0.000 1.044 6 S CA 2.392 60.626 58.200 0.055 0.000 1.062 6 S CB -0.451 62.776 63.200 0.045 0.000 0.931 6 S HN 0.668 nan 8.310 nan 0.000 0.440 7 Q N 1.334 121.162 119.800 0.047 0.000 2.050 7 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 7 Q C 2.371 178.433 176.000 0.103 0.000 0.980 7 Q CA 1.486 57.325 55.803 0.060 0.000 0.840 7 Q CB -0.628 28.125 28.738 0.024 0.000 0.898 7 Q HN 0.745 nan 8.270 nan 0.000 0.424 8 A N 0.617 123.473 122.820 0.060 0.000 1.933 8 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 8 A C 2.036 179.767 177.584 0.245 0.000 1.175 8 A CA 1.114 53.205 52.037 0.090 0.000 0.628 8 A CB -0.616 18.364 19.000 -0.032 0.000 0.814 8 A HN 0.450 nan 8.150 nan 0.000 0.444 9 L N -0.929 120.388 121.223 0.156 0.000 2.093 9 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 9 L C 3.063 180.014 176.870 0.135 0.000 1.085 9 L CA 0.936 55.866 54.840 0.151 0.000 0.755 9 L CB -0.465 41.662 42.059 0.113 0.000 0.904 9 L HN 0.432 nan 8.230 nan 0.000 0.435 10 A N -0.539 122.360 122.820 0.132 0.000 1.930 10 A HA -0.264 4.054 4.320 -0.002 0.000 0.217 10 A C 1.994 179.648 177.584 0.115 0.000 1.175 10 A CA 1.375 53.469 52.037 0.095 0.000 0.627 10 A CB -0.994 18.058 19.000 0.086 0.000 0.815 10 A HN 0.633 nan 8.150 nan 0.000 0.443 11 W N 0.546 121.861 121.300 0.026 0.000 2.335 11 W HA -0.182 4.477 4.660 -0.002 0.000 0.311 11 W C 1.647 178.239 176.519 0.123 0.000 1.213 11 W CA 1.833 59.224 57.345 0.077 0.000 1.274 11 W CB -0.446 29.031 29.460 0.029 0.000 1.148 11 W HN 0.281 nan 8.180 nan 0.000 0.498 12 L N 1.432 122.665 121.223 0.017 0.000 2.046 12 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 12 L C 2.187 178.901 176.870 -0.261 0.000 1.077 12 L CA 2.430 57.112 54.840 -0.263 0.000 0.747 12 L CB -0.972 41.131 42.059 0.073 0.000 0.896 12 L HN 0.101 nan 8.230 nan 0.000 0.432 13 E N -1.190 118.928 120.200 -0.137 0.000 2.204 13 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 13 E C 2.092 178.574 176.600 -0.197 0.000 0.989 13 E CA 1.025 57.350 56.400 -0.124 0.000 0.824 13 E CB 0.044 29.708 29.700 -0.060 0.000 0.756 13 E HN 0.243 nan 8.360 nan 0.000 0.477 14 K N -0.267 119.960 120.400 -0.289 0.000 2.243 14 K HA 0.005 4.324 4.320 -0.002 0.000 0.201 14 K C 0.176 176.393 176.600 -0.638 0.000 1.051 14 K CA 0.702 56.732 56.287 -0.428 0.000 0.970 14 K CB -0.087 32.128 32.500 -0.475 0.000 0.755 14 K HN 0.324 nan 8.250 nan 0.000 0.465 15 H N -0.697 118.087 119.070 -0.478 0.000 2.355 15 H HA 0.253 4.808 4.556 -0.002 0.000 0.232 15 H C -2.143 172.948 175.328 -0.395 0.000 1.422 15 H CA -1.752 53.999 56.048 -0.496 0.000 1.261 15 H CB 1.083 30.334 29.762 -0.852 0.000 1.595 15 H HN 0.129 nan 8.280 nan 0.000 0.529 16 P HA -0.181 nan 4.420 nan 0.000 0.217 16 P C 1.499 178.751 177.300 -0.081 0.000 1.150 16 P CA 1.003 64.030 63.100 -0.121 0.000 0.832 16 P CB 0.457 32.102 31.700 -0.093 0.000 0.787 17 Q N -0.640 119.120 119.800 -0.066 0.000 2.437 17 Q HA -0.010 4.328 4.340 -0.002 0.000 0.210 17 Q C 2.024 178.011 176.000 -0.023 0.000 0.972 17 Q CA 1.139 56.922 55.803 -0.034 0.000 0.903 17 Q CB -1.026 27.698 28.738 -0.024 0.000 0.967 17 Q HN 0.222 nan 8.270 nan 0.000 0.486 18 A N 0.213 123.005 122.820 -0.048 0.000 2.131 18 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 18 A C 1.799 179.447 177.584 0.106 0.000 1.158 18 A CA 0.861 52.897 52.037 -0.001 0.000 0.665 18 A CB -0.248 18.690 19.000 -0.103 0.000 0.795 18 A HN 0.339 nan 8.150 nan 0.000 0.460 19 L N -1.506 119.747 121.223 0.049 0.000 2.766 19 L HA 0.158 4.497 4.340 -0.002 0.000 0.242 19 L C 0.803 177.672 176.870 -0.002 0.000 1.136 19 L CA -0.177 54.678 54.840 0.025 0.000 0.933 19 L CB 0.090 42.151 42.059 0.004 0.000 1.241 19 L HN 0.231 nan 8.230 nan 0.000 0.522 20 K N 1.260 121.662 120.400 0.003 0.000 2.378 20 K HA 0.292 4.611 4.320 -0.002 0.000 0.288 20 K C 0.772 177.371 176.600 -0.001 0.000 1.057 20 K CA 0.847 57.137 56.287 0.005 0.000 0.971 20 K CB 0.338 32.841 32.500 0.005 0.000 0.975 20 K HN 0.187 nan 8.250 nan 0.000 0.475 21 G N 4.355 113.153 108.800 -0.002 0.000 2.145 21 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.176 21 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.176 21 G C 0.098 174.971 174.900 -0.045 0.000 1.013 21 G CA -0.404 44.687 45.100 -0.016 0.000 0.689 21 G HN 0.644 nan 8.290 nan 0.000 0.506 22 I N 0.842 121.383 120.570 -0.048 0.000 2.880 22 I HA 0.054 4.223 4.170 -0.002 0.000 0.296 22 I C 0.683 176.749 176.117 -0.086 0.000 1.220 22 I CA 0.763 62.000 61.300 -0.104 0.000 1.435 22 I CB 0.465 38.451 38.000 -0.023 0.000 1.339 22 I HN 0.151 nan 8.210 nan 0.000 0.583 23 Q N 6.820 126.516 119.800 -0.174 0.000 2.365 23 Q HA 0.680 5.019 4.340 -0.002 0.000 0.269 23 Q C -0.971 174.923 176.000 -0.176 0.000 1.061 23 Q CA -0.821 54.892 55.803 -0.150 0.000 0.816 23 Q CB 2.900 31.539 28.738 -0.164 0.000 1.325 23 Q HN 0.615 nan 8.270 nan 0.000 0.446 24 R N -0.447 119.981 120.500 -0.120 0.000 2.781 24 R HA 0.882 5.221 4.340 -0.002 0.000 0.269 24 R C -0.648 175.577 176.300 -0.125 0.000 1.025 24 R CA -1.081 54.941 56.100 -0.129 0.000 0.914 24 R CB 1.615 31.935 30.300 0.034 0.000 1.236 24 R HN 0.712 nan 8.270 nan 0.000 0.465 25 G N 0.598 109.313 108.800 -0.141 0.000 2.720 25 G HA2 0.620 4.579 3.960 -0.002 0.000 0.295 25 G HA3 0.620 4.579 3.960 -0.002 0.000 0.295 25 G C -1.738 173.190 174.900 0.047 0.000 1.437 25 G CA -0.709 44.352 45.100 -0.064 0.000 0.886 25 G HN 0.264 nan 8.290 nan 0.000 0.509 26 L N 0.481 121.775 121.223 0.119 0.000 2.362 26 L HA 0.648 4.987 4.340 -0.002 0.000 0.271 26 L C -0.262 176.735 176.870 0.212 0.000 1.002 26 L CA -0.765 54.201 54.840 0.209 0.000 0.818 26 L CB 2.606 44.799 42.059 0.224 0.000 1.298 26 L HN 0.519 nan 8.230 nan 0.000 0.420 27 E N 2.813 123.159 120.200 0.244 0.000 2.266 27 E HA 0.568 4.917 4.350 -0.002 0.000 0.268 27 E C -1.201 175.519 176.600 0.200 0.000 0.879 27 E CA -0.975 55.562 56.400 0.228 0.000 0.762 27 E CB 3.069 32.896 29.700 0.211 0.000 1.199 27 E HN 0.223 nan 8.360 nan 0.000 0.422 28 R N 2.637 123.268 120.500 0.219 0.000 2.510 28 R HA 0.222 4.561 4.340 -0.002 0.000 0.287 28 R C -1.459 174.967 176.300 0.210 0.000 1.084 28 R CA -0.321 55.917 56.100 0.230 0.000 0.934 28 R CB 1.493 32.003 30.300 0.351 0.000 1.201 28 R HN 0.678 nan 8.270 nan 0.000 0.431 29 E N 1.421 121.695 120.200 0.124 0.000 2.204 29 E HA 0.401 4.750 4.350 -0.002 0.000 0.276 29 E C -0.805 175.884 176.600 0.148 0.000 0.974 29 E CA -0.653 55.802 56.400 0.091 0.000 0.815 29 E CB 2.392 32.122 29.700 0.049 0.000 1.119 29 E HN 0.442 nan 8.360 nan 0.000 0.393 30 T N 2.053 116.684 114.554 0.128 0.000 3.097 30 T HA 0.295 4.644 4.350 -0.002 0.000 0.332 30 T C -1.313 173.479 174.700 0.153 0.000 1.269 30 T CA -0.680 61.531 62.100 0.185 0.000 1.076 30 T CB 0.573 69.595 68.868 0.257 0.000 1.209 30 T HN 0.326 nan 8.240 nan 0.000 0.474 31 L N 4.576 125.921 121.223 0.203 0.000 2.410 31 L HA 0.463 4.802 4.340 -0.002 0.000 0.273 31 L C 1.085 178.053 176.870 0.164 0.000 1.144 31 L CA -0.452 54.482 54.840 0.156 0.000 0.863 31 L CB 0.463 42.593 42.059 0.118 0.000 1.140 31 L HN 0.497 nan 8.230 nan 0.000 0.463 32 R N 3.269 123.830 120.500 0.102 0.000 2.351 32 R HA 0.318 4.657 4.340 -0.002 0.000 0.318 32 R C -0.625 175.718 176.300 0.071 0.000 1.055 32 R CA -0.179 55.973 56.100 0.087 0.000 0.968 32 R CB 0.541 30.871 30.300 0.051 0.000 0.974 32 R HN 0.506 nan 8.270 nan 0.000 0.439 33 V N 0.038 120.011 119.914 0.097 0.000 3.007 33 V HA 0.450 4.569 4.120 -0.002 0.000 0.311 33 V C -0.364 175.769 176.094 0.065 0.000 1.120 33 V CA -1.436 60.906 62.300 0.069 0.000 0.980 33 V CB 2.212 34.094 31.823 0.098 0.000 1.033 33 V HN 0.576 nan 8.190 nan 0.000 0.429 34 N N 1.615 120.327 118.700 0.020 0.000 2.381 34 N HA 0.367 5.106 4.740 -0.002 0.000 0.254 34 N C 1.427 176.950 175.510 0.022 0.000 1.264 34 N CA 0.244 53.298 53.050 0.008 0.000 0.942 34 N CB 1.418 39.888 38.487 -0.028 0.000 1.190 34 N HN 1.062 nan 8.380 nan 0.000 0.495 35 A N 0.553 123.380 122.820 0.010 0.000 1.986 35 A HA -0.228 4.090 4.320 -0.002 0.000 0.220 35 A C 1.273 178.846 177.584 -0.018 0.000 1.171 35 A CA 2.049 54.094 52.037 0.014 0.000 0.640 35 A CB -0.555 18.445 19.000 -0.001 0.000 0.811 35 A HN 0.795 nan 8.150 nan 0.000 0.451 36 D N -2.522 117.827 120.400 -0.084 0.000 2.349 36 D HA 0.270 4.909 4.640 -0.002 0.000 0.224 36 D C 1.252 177.301 176.300 -0.418 0.000 1.029 36 D CA 1.065 54.941 54.000 -0.208 0.000 0.879 36 D CB -0.546 40.124 40.800 -0.217 0.000 0.906 36 D HN 0.803 nan 8.370 nan 0.000 0.528 37 G N 0.033 108.713 108.800 -0.199 0.000 2.217 37 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 37 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 37 G C 0.610 175.400 174.900 -0.183 0.000 0.990 37 G CA 0.494 45.514 45.100 -0.133 0.000 0.627 37 G HN 0.762 nan 8.290 nan 0.000 0.522 38 T N -0.430 113.990 114.554 -0.224 0.000 2.856 38 T HA 0.521 4.869 4.350 -0.002 0.000 0.306 38 T C 0.622 175.277 174.700 -0.074 0.000 1.062 38 T CA -0.133 61.900 62.100 -0.111 0.000 1.083 38 T CB 1.949 70.759 68.868 -0.097 0.000 0.984 38 T HN 0.897 nan 8.240 nan 0.000 0.542 39 L N 2.176 123.367 121.223 -0.053 0.000 2.477 39 L HA 0.422 4.761 4.340 -0.002 0.000 0.272 39 L C 0.764 177.620 176.870 -0.023 0.000 1.157 39 L CA 0.145 54.962 54.840 -0.039 0.000 0.889 39 L CB -0.556 41.488 42.059 -0.025 0.000 1.158 39 L HN 0.962 nan 8.230 nan 0.000 0.473 40 A N 3.204 126.017 122.820 -0.012 0.000 2.520 40 A HA 0.326 4.644 4.320 -0.002 0.000 0.245 40 A C 1.046 178.623 177.584 -0.011 0.000 1.072 40 A CA 0.462 52.495 52.037 -0.008 0.000 0.761 40 A CB -0.147 18.856 19.000 0.004 0.000 1.004 40 A HN 0.902 nan 8.150 nan 0.000 0.499 41 T N -0.527 114.017 114.554 -0.017 0.000 3.085 41 T HA 0.213 4.562 4.350 -0.002 0.000 0.264 41 T C 0.790 175.476 174.700 -0.024 0.000 1.019 41 T CA 0.461 62.547 62.100 -0.022 0.000 0.910 41 T CB -0.818 68.036 68.868 -0.023 0.000 1.059 41 T HN 0.958 nan 8.240 nan 0.000 0.542 42 T N -0.181 114.361 114.554 -0.021 0.000 2.726 42 T HA 0.576 4.925 4.350 -0.002 0.000 0.294 42 T C 0.893 175.581 174.700 -0.021 0.000 1.013 42 T CA -0.204 61.883 62.100 -0.022 0.000 0.996 42 T CB 0.653 69.507 68.868 -0.023 0.000 1.016 42 T HN 0.357 nan 8.240 nan 0.000 0.529 43 G N -0.893 107.895 108.800 -0.021 0.000 2.528 43 G HA2 0.385 4.343 3.960 -0.002 0.000 0.289 43 G HA3 0.385 4.343 3.960 -0.002 0.000 0.289 43 G C -0.524 174.384 174.900 0.014 0.000 1.192 43 G CA -0.772 44.322 45.100 -0.011 0.000 0.921 43 G HN 1.039 nan 8.290 nan 0.000 0.512 44 H N 0.968 119.994 119.070 -0.073 0.000 3.192 44 H HA 0.130 4.684 4.556 -0.002 0.000 0.295 44 H C -1.774 173.533 175.328 -0.036 0.000 0.943 44 H CA -0.714 55.295 56.048 -0.064 0.000 1.416 44 H CB 0.159 29.872 29.762 -0.081 0.000 1.434 44 H HN 0.108 nan 8.280 nan 0.000 0.565 45 P HA -0.058 nan 4.420 nan 0.000 0.265 45 P C 0.687 177.848 177.300 -0.232 0.000 1.187 45 P CA 0.182 63.128 63.100 -0.256 0.000 0.766 45 P CB 0.626 32.174 31.700 -0.253 0.000 0.820 46 E N 2.314 122.453 120.200 -0.102 0.000 2.072 46 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 46 E C 1.725 178.337 176.600 0.020 0.000 0.985 46 E CA 1.122 57.505 56.400 -0.029 0.000 0.801 46 E CB -0.276 29.414 29.700 -0.016 0.000 0.750 46 E HN 0.523 nan 8.360 nan 0.000 0.452 47 A N 0.441 123.276 122.820 0.025 0.000 2.172 47 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 47 A C 1.906 179.644 177.584 0.256 0.000 1.154 47 A CA 0.637 52.767 52.037 0.156 0.000 0.701 47 A CB -0.275 18.810 19.000 0.141 0.000 0.789 47 A HN 0.255 nan 8.150 nan 0.000 0.465 48 L N -1.932 119.361 121.223 0.116 0.000 2.477 48 L HA 0.275 4.614 4.340 -0.002 0.000 0.220 48 L C 1.675 178.661 176.870 0.193 0.000 1.106 48 L CA 0.354 55.258 54.840 0.105 0.000 0.851 48 L CB -0.867 41.105 42.059 -0.145 0.000 0.994 48 L HN 0.565 nan 8.230 nan 0.000 0.462 49 G N 0.550 109.453 108.800 0.171 0.000 2.512 49 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 49 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 49 G C 0.035 175.089 174.900 0.256 0.000 1.199 49 G CA 0.020 45.250 45.100 0.216 0.000 0.941 49 G HN 0.258 nan 8.290 nan 0.000 0.569 50 S N 1.165 117.003 115.700 0.230 0.000 2.422 50 S HA 0.565 5.034 4.470 -0.002 0.000 0.283 50 S C 1.665 176.395 174.600 0.217 0.000 1.163 50 S CA 0.579 58.895 58.200 0.193 0.000 1.054 50 S CB 0.682 63.957 63.200 0.125 0.000 0.967 50 S HN 2.072 nan 8.310 nan 0.000 0.499 51 A N 5.490 128.399 122.820 0.148 0.000 1.948 51 A HA -0.093 4.226 4.320 -0.002 0.000 0.220 51 A C 1.960 179.662 177.584 0.196 0.000 1.177 51 A CA 1.665 53.713 52.037 0.018 0.000 0.636 51 A CB -0.763 18.043 19.000 -0.323 0.000 0.815 51 A HN 0.886 nan 8.150 nan 0.000 0.449 52 L N 0.029 121.409 121.223 0.261 0.000 2.083 52 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 52 L C 2.350 179.236 176.870 0.028 0.000 1.083 52 L CA 2.876 57.796 54.840 0.134 0.000 0.752 52 L CB -0.355 41.786 42.059 0.137 0.000 0.899 52 L HN 0.582 nan 8.230 nan 0.000 0.433 53 T N -5.524 109.068 114.554 0.064 0.000 3.016 53 T HA 0.084 4.433 4.350 -0.002 0.000 0.271 53 T C 0.920 175.630 174.700 0.017 0.000 0.968 53 T CA -0.422 61.691 62.100 0.021 0.000 0.891 53 T CB -0.655 68.212 68.868 -0.003 0.000 1.149 53 T HN 0.297 nan 8.240 nan 0.000 0.524 54 H N 2.361 121.420 119.070 -0.018 0.000 3.038 54 H HA 0.127 4.682 4.556 -0.002 0.000 0.338 54 H C 0.863 176.122 175.328 -0.115 0.000 1.041 54 H CA 0.905 56.916 56.048 -0.062 0.000 1.394 54 H CB 0.990 30.778 29.762 0.044 0.000 1.357 54 H HN 0.306 nan 8.280 nan 0.000 0.600 55 K N 3.253 123.434 120.400 -0.365 0.000 2.167 55 K HA -0.073 4.246 4.320 -0.002 0.000 0.203 55 K C 1.386 178.003 176.600 0.028 0.000 1.052 55 K CA 1.049 57.140 56.287 -0.326 0.000 0.956 55 K CB 0.466 32.497 32.500 -0.782 0.000 0.735 55 K HN 0.628 nan 8.250 nan 0.000 0.451 56 W N 0.153 121.739 121.300 0.477 0.000 2.904 56 W HA 0.367 5.025 4.660 -0.002 0.000 0.265 56 W C 0.551 177.303 176.519 0.388 0.000 1.138 56 W CA -0.279 57.329 57.345 0.438 0.000 1.455 56 W CB 0.337 30.091 29.460 0.490 0.000 0.924 56 W HN -0.192 nan 8.180 nan 0.000 0.619 57 I N 0.539 121.392 120.570 0.472 0.000 2.498 57 I HA 0.523 4.692 4.170 -0.002 0.000 0.290 57 I C 0.103 176.244 176.117 0.041 0.000 1.032 57 I CA -0.056 61.324 61.300 0.134 0.000 1.073 57 I CB 2.468 40.465 38.000 -0.004 0.000 1.251 57 I HN -0.365 nan 8.210 nan 0.000 0.426 58 T N 2.588 117.146 114.554 0.008 0.000 2.637 58 T HA 0.595 4.944 4.350 -0.002 0.000 0.303 58 T C -1.227 173.400 174.700 -0.122 0.000 1.288 58 T CA -0.292 61.790 62.100 -0.031 0.000 1.040 58 T CB 1.813 70.722 68.868 0.069 0.000 1.644 58 T HN 0.734 nan 8.240 nan 0.000 0.480 59 T N -0.172 114.340 114.554 -0.069 0.000 2.907 59 T HA 0.704 5.053 4.350 -0.002 0.000 0.292 59 T C -0.309 174.446 174.700 0.091 0.000 1.043 59 T CA -0.647 61.420 62.100 -0.055 0.000 1.003 59 T CB 2.029 70.788 68.868 -0.182 0.000 1.084 59 T HN 0.582 nan 8.240 nan 0.000 0.483 60 D N -0.403 120.048 120.400 0.085 0.000 2.350 60 D HA 0.370 5.009 4.640 -0.002 0.000 0.272 60 D C 1.275 177.690 176.300 0.192 0.000 1.204 60 D CA -0.960 53.133 54.000 0.156 0.000 1.124 60 D CB 0.162 41.050 40.800 0.145 0.000 1.189 60 D HN 0.432 nan 8.370 nan 0.000 0.556 61 F N 0.939 120.924 119.950 0.059 0.000 2.043 61 F HA 0.014 4.539 4.527 -0.002 0.000 0.297 61 F C 0.701 176.500 175.800 -0.003 0.000 1.121 61 F CA 1.652 59.667 58.000 0.025 0.000 1.199 61 F CB -0.534 38.471 39.000 0.008 0.000 0.968 61 F HN 0.159 nan 8.300 nan 0.000 0.478 62 A N -0.187 122.685 122.820 0.088 0.000 2.293 62 A HA 0.310 4.629 4.320 -0.002 0.000 0.302 62 A C 1.061 178.590 177.584 -0.092 0.000 1.119 62 A CA 0.058 52.062 52.037 -0.055 0.000 0.823 62 A CB 0.836 19.936 19.000 0.166 0.000 1.097 62 A HN 0.430 nan 8.150 nan 0.000 0.491 63 E N 1.405 121.520 120.200 -0.142 0.000 2.204 63 E HA -0.049 4.299 4.350 -0.002 0.000 0.194 63 E C 1.486 178.051 176.600 -0.057 0.000 0.989 63 E CA 1.929 58.237 56.400 -0.153 0.000 0.824 63 E CB -0.098 29.509 29.700 -0.155 0.000 0.756 63 E HN 0.680 nan 8.360 nan 0.000 0.477 64 A N -0.040 122.768 122.820 -0.020 0.000 2.238 64 A HA 0.173 4.491 4.320 -0.002 0.000 0.210 64 A C 0.647 178.253 177.584 0.038 0.000 1.179 64 A CA -0.211 51.837 52.037 0.018 0.000 0.827 64 A CB -0.081 18.930 19.000 0.017 0.000 0.856 64 A HN 0.248 nan 8.150 nan 0.000 0.488 65 L N 1.440 122.687 121.223 0.039 0.000 2.334 65 L HA 0.406 4.744 4.340 -0.002 0.000 0.286 65 L C -0.273 176.601 176.870 0.007 0.000 1.108 65 L CA -0.424 54.450 54.840 0.056 0.000 0.875 65 L CB -0.411 41.714 42.059 0.108 0.000 1.246 65 L HN 0.253 nan 8.230 nan 0.000 0.439 66 L N 3.922 125.128 121.223 -0.028 0.000 2.461 66 L HA 0.221 4.560 4.340 -0.002 0.000 0.272 66 L C 0.429 177.173 176.870 -0.210 0.000 1.197 66 L CA 0.353 55.098 54.840 -0.158 0.000 0.836 66 L CB 0.548 42.428 42.059 -0.299 0.000 1.105 66 L HN 0.610 nan 8.230 nan 0.000 0.477 67 E N 2.229 122.259 120.200 -0.283 0.000 2.260 67 E HA 0.386 4.735 4.350 -0.002 0.000 0.266 67 E C -1.626 174.835 176.600 -0.232 0.000 0.887 67 E CA -0.637 55.663 56.400 -0.168 0.000 0.777 67 E CB 1.060 30.750 29.700 -0.017 0.000 1.205 67 E HN 0.227 nan 8.360 nan 0.000 0.414 68 F N 4.359 124.371 119.950 0.104 0.000 2.421 68 F HA 0.520 5.046 4.527 -0.002 0.000 0.337 68 F C 0.137 176.050 175.800 0.188 0.000 1.105 68 F CA -0.608 57.478 58.000 0.144 0.000 1.049 68 F CB 1.139 40.194 39.000 0.092 0.000 1.139 68 F HN 0.323 nan 8.300 nan 0.000 0.479 69 I N 2.247 123.082 120.570 0.443 0.000 2.478 69 I HA 0.282 4.451 4.170 -0.002 0.000 0.287 69 I C -0.339 175.977 176.117 0.331 0.000 1.042 69 I CA -0.782 60.719 61.300 0.335 0.000 1.067 69 I CB 2.215 40.386 38.000 0.284 0.000 1.233 69 I HN 0.590 nan 8.210 nan 0.000 0.431 70 T N 2.986 117.653 114.554 0.189 0.000 2.909 70 T HA 0.557 4.905 4.350 -0.002 0.000 0.286 70 T C -2.506 172.130 174.700 -0.106 0.000 1.002 70 T CA -1.849 60.228 62.100 -0.037 0.000 1.074 70 T CB 1.271 70.075 68.868 -0.106 0.000 0.984 70 T HN 0.183 nan 8.240 nan 0.000 0.495 71 P HA 0.151 nan 4.420 nan 0.000 0.269 71 P C 0.216 177.406 177.300 -0.183 0.000 1.215 71 P CA -0.642 62.347 63.100 -0.186 0.000 0.780 71 P CB 0.258 31.804 31.700 -0.256 0.000 0.898 72 V N 2.444 122.272 119.914 -0.142 0.000 2.814 72 V HA 0.005 4.124 4.120 -0.002 0.000 0.307 72 V C 0.032 176.049 176.094 -0.128 0.000 1.089 72 V CA 1.191 63.395 62.300 -0.159 0.000 1.212 72 V CB -0.002 31.706 31.823 -0.191 0.000 0.912 72 V HN 0.580 nan 8.190 nan 0.000 0.497 73 D N 3.079 123.416 120.400 -0.105 0.000 2.837 73 D HA 0.448 5.087 4.640 -0.002 0.000 0.220 73 D C 0.355 176.630 176.300 -0.041 0.000 1.236 73 D CA 0.219 54.182 54.000 -0.061 0.000 0.838 73 D CB 2.196 42.994 40.800 -0.004 0.000 1.647 73 D HN 0.590 nan 8.370 nan 0.000 0.486 74 G N 1.500 110.274 108.800 -0.044 0.000 2.921 74 G HA2 0.100 4.059 3.960 -0.002 0.000 0.213 74 G HA3 0.100 4.059 3.960 -0.002 0.000 0.213 74 G C 0.196 175.105 174.900 0.015 0.000 1.143 74 G CA -0.040 45.047 45.100 -0.022 0.000 0.764 74 G HN 0.412 nan 8.290 nan 0.000 0.542 75 D N -0.335 120.078 120.400 0.022 0.000 2.408 75 D HA 0.398 5.037 4.640 -0.002 0.000 0.243 75 D C 1.485 177.851 176.300 0.110 0.000 1.075 75 D CA -0.685 53.350 54.000 0.058 0.000 0.832 75 D CB 1.241 42.058 40.800 0.028 0.000 1.162 75 D HN -0.085 nan 8.370 nan 0.000 0.515 76 I N 2.534 123.165 120.570 0.102 0.000 2.142 76 I HA -0.165 4.004 4.170 -0.002 0.000 0.240 76 I C 2.185 178.357 176.117 0.093 0.000 1.078 76 I CA 0.966 62.328 61.300 0.103 0.000 1.343 76 I CB -0.219 37.823 38.000 0.071 0.000 1.046 76 I HN 0.669 nan 8.210 nan 0.000 0.405 77 E N 0.547 120.793 120.200 0.077 0.000 2.085 77 E HA -0.322 4.027 4.350 -0.002 0.000 0.194 77 E C 2.335 178.989 176.600 0.090 0.000 0.994 77 E CA 1.444 57.882 56.400 0.064 0.000 0.801 77 E CB -0.211 29.520 29.700 0.052 0.000 0.743 77 E HN 0.503 nan 8.360 nan 0.000 0.453 78 H N 0.593 119.684 119.070 0.034 0.000 2.357 78 H HA -0.134 4.421 4.556 -0.002 0.000 0.301 78 H C 2.194 177.569 175.328 0.078 0.000 1.082 78 H CA 1.789 57.866 56.048 0.049 0.000 1.342 78 H CB -0.189 29.596 29.762 0.038 0.000 1.389 78 H HN 0.308 nan 8.280 nan 0.000 0.511 79 M N 0.331 120.035 119.600 0.174 0.000 2.132 79 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 79 M C 2.108 178.461 176.300 0.089 0.000 1.065 79 M CA 1.309 56.679 55.300 0.116 0.000 1.122 79 M CB -0.094 32.572 32.600 0.111 0.000 1.365 79 M HN 0.241 nan 8.290 nan 0.000 0.411 80 L N -0.295 120.969 121.223 0.067 0.000 2.017 80 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 80 L C 2.396 179.265 176.870 -0.002 0.000 1.073 80 L CA 1.807 56.666 54.840 0.032 0.000 0.745 80 L CB -1.160 40.905 42.059 0.010 0.000 0.894 80 L HN 0.360 nan 8.230 nan 0.000 0.432 81 T N -0.354 114.185 114.554 -0.025 0.000 2.746 81 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 81 T C 1.608 176.256 174.700 -0.087 0.000 1.039 81 T CA 1.435 63.491 62.100 -0.072 0.000 1.142 81 T CB -0.390 68.419 68.868 -0.099 0.000 0.866 81 T HN 0.163 nan 8.240 nan 0.000 0.444 82 F N 1.708 121.512 119.950 -0.243 0.000 2.043 82 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 82 F C 2.393 178.105 175.800 -0.147 0.000 1.121 82 F CA 1.723 59.571 58.000 -0.253 0.000 1.199 82 F CB -0.510 38.317 39.000 -0.289 0.000 0.968 82 F HN 0.033 nan 8.300 nan 0.000 0.478 83 M N 0.424 120.178 119.600 0.257 0.000 2.144 83 M HA -0.228 4.251 4.480 -0.002 0.000 0.260 83 M C 2.240 178.577 176.300 0.061 0.000 1.067 83 M CA 1.746 57.156 55.300 0.184 0.000 1.095 83 M CB -0.584 32.105 32.600 0.148 0.000 1.365 83 M HN 0.163 nan 8.290 nan 0.000 0.406 84 R N -0.459 120.017 120.500 -0.041 0.000 2.062 84 R HA -0.130 4.209 4.340 -0.002 0.000 0.229 84 R C 1.675 177.931 176.300 -0.073 0.000 1.128 84 R CA 1.761 57.793 56.100 -0.113 0.000 0.960 84 R CB -0.325 29.895 30.300 -0.132 0.000 0.855 84 R HN 0.374 nan 8.270 nan 0.000 0.432 85 D N 0.753 121.089 120.400 -0.106 0.000 2.133 85 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 85 D C 1.943 178.279 176.300 0.061 0.000 0.997 85 D CA 1.113 55.072 54.000 -0.067 0.000 0.840 85 D CB -0.181 40.499 40.800 -0.200 0.000 0.947 85 D HN 0.259 nan 8.370 nan 0.000 0.452 86 L N -0.168 121.067 121.223 0.021 0.000 2.042 86 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 86 L C 2.354 179.150 176.870 -0.123 0.000 1.076 86 L CA 1.379 56.282 54.840 0.105 0.000 0.749 86 L CB -0.548 41.517 42.059 0.009 0.000 0.893 86 L HN 0.149 nan 8.230 nan 0.000 0.432 87 H N -0.748 118.086 119.070 -0.394 0.000 2.395 87 H HA -0.041 4.514 4.556 -0.002 0.000 0.299 87 H C 2.446 177.691 175.328 -0.138 0.000 1.070 87 H CA 1.093 56.914 56.048 -0.377 0.000 1.356 87 H CB 0.085 29.634 29.762 -0.356 0.000 1.401 87 H HN 0.126 nan 8.280 nan 0.000 0.524 88 R N -0.649 119.861 120.500 0.016 0.000 2.070 88 R HA -0.183 4.156 4.340 -0.002 0.000 0.233 88 R C 1.911 178.170 176.300 -0.069 0.000 1.137 88 R CA 1.721 57.811 56.100 -0.017 0.000 0.945 88 R CB -0.472 29.817 30.300 -0.018 0.000 0.845 88 R HN 0.349 nan 8.270 nan 0.000 0.430 89 Y N 1.308 121.466 120.300 -0.238 0.000 2.163 89 Y HA -0.199 4.350 4.550 -0.002 0.000 0.288 89 Y C 2.237 177.968 175.900 -0.282 0.000 1.136 89 Y CA 1.833 59.672 58.100 -0.435 0.000 1.147 89 Y CB -0.342 37.395 38.460 -1.204 0.000 0.987 89 Y HN -0.044 nan 8.280 nan 0.000 0.509 90 T N 0.501 114.990 114.554 -0.109 0.000 2.777 90 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 90 T C 2.091 176.739 174.700 -0.085 0.000 1.040 90 T CA 1.356 63.430 62.100 -0.042 0.000 1.141 90 T CB -0.724 68.269 68.868 0.209 0.000 0.868 90 T HN 0.473 nan 8.240 nan 0.000 0.444 91 A N 1.684 124.476 122.820 -0.045 0.000 2.019 91 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 91 A C 2.252 179.788 177.584 -0.080 0.000 1.164 91 A CA 1.105 53.130 52.037 -0.019 0.000 0.644 91 A CB -0.357 18.656 19.000 0.021 0.000 0.805 91 A HN 0.412 nan 8.150 nan 0.000 0.449 92 R N -0.632 119.769 120.500 -0.166 0.000 2.297 92 R HA 0.119 4.458 4.340 -0.002 0.000 0.197 92 R C -0.144 176.011 176.300 -0.242 0.000 0.943 92 R CA 0.291 56.275 56.100 -0.192 0.000 1.038 92 R CB 0.087 30.244 30.300 -0.239 0.000 0.957 92 R HN 0.369 nan 8.270 nan 0.000 0.484 93 N N 0.850 119.383 118.700 -0.279 0.000 2.497 93 N HA 0.116 4.855 4.740 -0.002 0.000 0.284 93 N C 0.301 175.711 175.510 -0.168 0.000 1.459 93 N CA 0.097 52.982 53.050 -0.275 0.000 0.899 93 N CB 1.088 39.299 38.487 -0.460 0.000 1.316 93 N HN 0.237 nan 8.380 nan 0.000 0.500 94 M N -2.963 116.568 119.600 -0.115 0.000 2.687 94 M HA 0.344 4.822 4.480 -0.002 0.000 0.413 94 M C 0.663 176.933 176.300 -0.050 0.000 1.216 94 M CA -0.400 54.856 55.300 -0.073 0.000 0.871 94 M CB 0.696 33.270 32.600 -0.044 0.000 1.481 94 M HN -0.028 nan 8.290 nan 0.000 0.521 95 G N 2.618 111.383 108.800 -0.059 0.000 2.591 95 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.298 95 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.298 95 G C 0.113 174.995 174.900 -0.030 0.000 1.195 95 G CA 1.050 46.123 45.100 -0.044 0.000 0.989 95 G HN 0.637 nan 8.290 nan 0.000 0.551 96 D N 1.577 121.965 120.400 -0.020 0.000 2.340 96 D HA 0.225 4.863 4.640 -0.002 0.000 0.220 96 D C 1.064 177.366 176.300 0.004 0.000 1.039 96 D CA 0.752 54.747 54.000 -0.010 0.000 0.866 96 D CB 0.007 40.800 40.800 -0.011 0.000 0.913 96 D HN 0.588 nan 8.370 nan 0.000 0.523 97 E N 0.687 120.890 120.200 0.005 0.000 2.390 97 E HA 0.189 4.538 4.350 -0.002 0.000 0.261 97 E C 0.600 177.230 176.600 0.050 0.000 1.076 97 E CA -0.150 56.265 56.400 0.026 0.000 0.905 97 E CB 0.786 30.497 29.700 0.019 0.000 0.984 97 E HN 0.159 nan 8.360 nan 0.000 0.427 98 R N 1.727 122.280 120.500 0.087 0.000 2.947 98 R HA 0.452 4.791 4.340 -0.002 0.000 0.253 98 R C -1.048 175.361 176.300 0.182 0.000 1.208 98 R CA -0.921 55.254 56.100 0.124 0.000 1.012 98 R CB 0.639 31.014 30.300 0.124 0.000 1.267 98 R HN 0.450 nan 8.270 nan 0.000 0.473 99 M N 1.292 121.023 119.600 0.219 0.000 2.129 99 M HA 0.299 4.778 4.480 -0.002 0.000 0.348 99 M C -0.499 175.995 176.300 0.324 0.000 1.116 99 M CA -0.527 54.935 55.300 0.271 0.000 1.022 99 M CB 1.570 34.339 32.600 0.281 0.000 1.599 99 M HN 0.409 nan 8.290 nan 0.000 0.449 100 W N 7.075 128.452 121.300 0.128 0.000 2.469 100 W HA 0.110 4.769 4.660 -0.002 0.000 0.321 100 W C -1.923 174.660 176.519 0.105 0.000 1.415 100 W CA -1.147 56.265 57.345 0.112 0.000 1.308 100 W CB 0.934 30.452 29.460 0.097 0.000 1.368 100 W HN 0.502 nan 8.180 nan 0.000 0.546 101 P HA -0.005 nan 4.420 nan 0.000 0.245 101 P C -0.029 177.035 177.300 -0.393 0.000 1.206 101 P CA 0.905 63.844 63.100 -0.268 0.000 0.781 101 P CB 0.512 32.070 31.700 -0.236 0.000 0.994 102 L N -1.595 119.297 121.223 -0.552 0.000 2.313 102 L HA 0.393 4.732 4.340 -0.002 0.000 0.268 102 L C 1.818 178.704 176.870 0.026 0.000 1.010 102 L CA -0.717 53.946 54.840 -0.295 0.000 0.814 102 L CB 0.765 42.632 42.059 -0.321 0.000 1.304 102 L HN -0.380 nan 8.230 nan 0.000 0.441 103 S N 0.305 116.026 115.700 0.035 0.000 2.368 103 S HA 0.105 4.574 4.470 -0.002 0.000 0.224 103 S C 0.762 175.435 174.600 0.122 0.000 1.029 103 S CA 1.076 59.336 58.200 0.101 0.000 0.988 103 S CB -0.033 63.218 63.200 0.085 0.000 0.838 103 S HN 0.356 nan 8.310 nan 0.000 0.462 104 M N 2.184 121.838 119.600 0.091 0.000 2.108 104 M HA 0.371 4.850 4.480 -0.002 0.000 0.354 104 M C -2.675 173.711 176.300 0.143 0.000 1.229 104 M CA -2.961 52.331 55.300 -0.012 0.000 1.081 104 M CB 0.355 32.898 32.600 -0.095 0.000 1.606 104 M HN -0.111 nan 8.290 nan 0.000 0.467 105 P HA 0.151 nan 4.420 nan 0.000 0.272 105 P C 0.191 177.418 177.300 -0.122 0.000 1.240 105 P CA -0.009 63.017 63.100 -0.124 0.000 0.791 105 P CB 0.951 32.658 31.700 0.012 0.000 0.978 106 S N -0.093 115.467 115.700 -0.233 0.000 3.313 106 S HA 0.090 4.558 4.470 -0.002 0.000 0.247 106 S C 0.823 175.234 174.600 -0.315 0.000 1.058 106 S CA -0.015 58.041 58.200 -0.239 0.000 0.794 106 S CB -0.665 62.371 63.200 -0.273 0.000 0.842 106 S HN 0.305 nan 8.310 nan 0.000 0.526 107 Y N 2.275 122.472 120.300 -0.172 0.000 2.487 107 Y HA 0.469 5.018 4.550 -0.002 0.000 0.339 107 Y C 0.022 175.875 175.900 -0.079 0.000 1.191 107 Y CA 0.041 58.076 58.100 -0.109 0.000 1.279 107 Y CB -0.560 37.814 38.460 -0.144 0.000 1.122 107 Y HN 0.205 nan 8.280 nan 0.000 0.500 108 I N 0.660 121.258 120.570 0.047 0.000 2.339 108 I HA 0.446 4.614 4.170 -0.002 0.000 0.290 108 I C 0.244 176.370 176.117 0.016 0.000 0.994 108 I CA -0.960 60.363 61.300 0.039 0.000 1.191 108 I CB 1.117 39.144 38.000 0.045 0.000 1.343 108 I HN 0.039 nan 8.210 nan 0.000 0.458 109 A N 5.117 127.933 122.820 -0.006 0.000 2.371 109 A HA 0.346 4.665 4.320 -0.002 0.000 0.257 109 A C 0.097 177.632 177.584 -0.082 0.000 1.089 109 A CA -0.470 51.551 52.037 -0.026 0.000 0.794 109 A CB 0.276 19.270 19.000 -0.011 0.000 1.029 109 A HN 0.818 nan 8.150 nan 0.000 0.488 110 E N 1.107 121.253 120.200 -0.089 0.000 2.324 110 E HA 0.423 4.772 4.350 -0.002 0.000 0.271 110 E C 0.676 177.221 176.600 -0.093 0.000 1.028 110 E CA 0.209 56.531 56.400 -0.130 0.000 0.890 110 E CB 0.180 29.814 29.700 -0.111 0.000 1.004 110 E HN 1.856 nan 8.360 nan 0.000 0.431 111 G N 2.694 111.431 108.800 -0.105 0.000 2.272 111 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.280 111 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.280 111 G C -0.079 174.791 174.900 -0.050 0.000 1.067 111 G CA 0.464 45.522 45.100 -0.069 0.000 0.902 111 G HN 0.765 nan 8.290 nan 0.000 0.500 112 Q N -0.312 119.456 119.800 -0.055 0.000 2.260 112 Q HA 0.423 4.762 4.340 -0.002 0.000 0.242 112 Q C -0.537 175.453 176.000 -0.016 0.000 0.932 112 Q CA -0.743 55.040 55.803 -0.032 0.000 0.891 112 Q CB 0.652 29.371 28.738 -0.032 0.000 1.222 112 Q HN 0.191 nan 8.270 nan 0.000 0.453 113 D N 4.029 124.422 120.400 -0.011 0.000 2.517 113 D HA 0.202 4.840 4.640 -0.002 0.000 0.220 113 D C -0.630 175.668 176.300 -0.003 0.000 1.158 113 D CA 0.122 54.118 54.000 -0.007 0.000 0.992 113 D CB -0.038 40.753 40.800 -0.015 0.000 1.058 113 D HN 0.414 nan 8.370 nan 0.000 0.516 114 I N 1.347 121.929 120.570 0.020 0.000 2.396 114 I HA -0.022 4.147 4.170 -0.002 0.000 0.289 114 I C 1.307 177.411 176.117 -0.021 0.000 1.056 114 I CA -0.212 61.106 61.300 0.030 0.000 1.365 114 I CB 0.669 38.739 38.000 0.117 0.000 1.407 114 I HN 0.016 nan 8.210 nan 0.000 0.509 115 E N 7.043 127.213 120.200 -0.050 0.000 2.463 115 E HA 0.022 4.371 4.350 -0.002 0.000 0.248 115 E C -0.343 176.147 176.600 -0.183 0.000 1.106 115 E CA -0.210 56.129 56.400 -0.102 0.000 0.946 115 E CB 0.378 30.025 29.700 -0.090 0.000 0.971 115 E HN 0.448 nan 8.360 nan 0.000 0.478 116 L N 2.662 123.727 121.223 -0.264 0.000 2.529 116 L HA -0.061 4.277 4.340 -0.002 0.000 0.287 116 L C 0.818 177.476 176.870 -0.354 0.000 1.241 116 L CA -0.088 54.493 54.840 -0.432 0.000 0.857 116 L CB 0.018 41.850 42.059 -0.378 0.000 1.113 116 L HN 0.550 nan 8.230 nan 0.000 0.504 117 A N 3.857 126.436 122.820 -0.401 0.000 2.540 117 A HA 0.170 4.489 4.320 -0.002 0.000 0.239 117 A C -0.037 177.229 177.584 -0.531 0.000 1.061 117 A CA -0.206 51.565 52.037 -0.443 0.000 0.758 117 A CB 0.122 18.884 19.000 -0.396 0.000 0.991 117 A HN 0.656 nan 8.150 nan 0.000 0.502 118 Q N 1.136 120.558 119.800 -0.629 0.000 2.307 118 Q HA 0.437 4.776 4.340 -0.002 0.000 0.262 118 Q C -1.214 174.417 176.000 -0.616 0.000 0.961 118 Q CA -0.049 55.481 55.803 -0.455 0.000 0.882 118 Q CB 1.350 29.930 28.738 -0.264 0.000 1.264 118 Q HN 0.789 nan 8.270 nan 0.000 0.446 119 Y N -0.188 120.060 120.300 -0.087 0.000 2.563 119 Y HA 0.391 4.940 4.550 -0.002 0.000 0.250 119 Y C 1.102 176.959 175.900 -0.070 0.000 1.126 119 Y CA 0.303 58.360 58.100 -0.071 0.000 1.231 119 Y CB 1.178 39.603 38.460 -0.059 0.000 1.288 119 Y HN 0.853 nan 8.280 nan 0.000 0.537 120 G N 0.305 109.116 108.800 0.019 0.000 2.526 120 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.250 120 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.250 120 G C 0.743 175.610 174.900 -0.056 0.000 1.289 120 G CA -0.117 44.971 45.100 -0.019 0.000 0.947 120 G HN 0.222 nan 8.290 nan 0.000 0.517 121 T N -1.434 113.081 114.554 -0.065 0.000 3.067 121 T HA 0.398 4.747 4.350 -0.002 0.000 0.257 121 T C 1.810 176.439 174.700 -0.117 0.000 1.105 121 T CA 1.443 63.485 62.100 -0.096 0.000 1.104 121 T CB -0.390 68.436 68.868 -0.070 0.000 0.925 121 T HN 2.250 nan 8.240 nan 0.000 0.498 122 S N 1.802 117.441 115.700 -0.102 0.000 2.550 122 S HA 0.007 4.476 4.470 -0.002 0.000 0.285 122 S C 1.197 175.667 174.600 -0.216 0.000 1.326 122 S CA -0.404 57.714 58.200 -0.138 0.000 1.037 122 S CB 0.277 63.410 63.200 -0.112 0.000 0.838 122 S HN 0.280 nan 8.310 nan 0.000 0.519 123 N N 2.102 120.593 118.700 -0.349 0.000 2.084 123 N HA -0.093 4.646 4.740 -0.002 0.000 0.190 123 N C 1.820 176.914 175.510 -0.694 0.000 1.030 123 N CA 1.924 54.587 53.050 -0.646 0.000 0.849 123 N CB -1.334 36.303 38.487 -1.416 0.000 1.012 123 N HN 0.795 nan 8.380 nan 0.000 0.423 124 T N 0.268 114.475 114.554 -0.577 0.000 2.652 124 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 124 T C 1.845 176.519 174.700 -0.043 0.000 1.039 124 T CA 1.648 63.579 62.100 -0.281 0.000 1.153 124 T CB -0.786 67.986 68.868 -0.160 0.000 0.863 124 T HN 0.426 nan 8.240 nan 0.000 0.428 125 G N 1.168 109.924 108.800 -0.074 0.000 2.422 125 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.218 125 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.218 125 G C 1.695 176.622 174.900 0.044 0.000 1.146 125 G CA 0.361 45.464 45.100 0.005 0.000 0.769 125 G HN 0.440 nan 8.290 nan 0.000 0.547 126 R N -0.990 119.469 120.500 -0.068 0.000 2.148 126 R HA 0.037 4.376 4.340 -0.002 0.000 0.227 126 R C 2.209 178.525 176.300 0.026 0.000 1.103 126 R CA 0.858 56.830 56.100 -0.213 0.000 0.983 126 R CB -0.398 29.458 30.300 -0.739 0.000 0.874 126 R HN 0.424 nan 8.270 nan 0.000 0.451 127 F N 2.155 122.180 119.950 0.126 0.000 2.098 127 F HA -0.098 4.427 4.527 -0.002 0.000 0.294 127 F C 2.062 177.995 175.800 0.221 0.000 1.107 127 F CA 1.393 59.581 58.000 0.314 0.000 1.234 127 F CB -0.061 39.129 39.000 0.317 0.000 1.002 127 F HN -0.247 nan 8.300 nan 0.000 0.472 128 K N -0.508 119.990 120.400 0.163 0.000 2.044 128 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 128 K C 1.990 178.673 176.600 0.138 0.000 1.049 128 K CA 2.221 58.542 56.287 0.057 0.000 0.927 128 K CB -0.634 31.766 32.500 -0.167 0.000 0.713 128 K HN 0.272 nan 8.250 nan 0.000 0.443 129 T N 1.653 116.304 114.554 0.162 0.000 2.821 129 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 129 T C 1.665 176.366 174.700 0.002 0.000 1.046 129 T CA 0.958 63.108 62.100 0.083 0.000 1.139 129 T CB -0.122 68.762 68.868 0.027 0.000 0.871 129 T HN 0.121 nan 8.240 nan 0.000 0.454 130 L N 0.615 121.853 121.223 0.025 0.000 2.141 130 L HA 0.013 4.352 4.340 -0.002 0.000 0.209 130 L C 2.100 178.980 176.870 0.016 0.000 1.094 130 L CA 1.555 56.418 54.840 0.039 0.000 0.763 130 L CB -0.914 41.246 42.059 0.169 0.000 0.908 130 L HN 0.267 nan 8.230 nan 0.000 0.437 131 Y N 0.819 121.012 120.300 -0.179 0.000 2.165 131 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 131 Y C 2.596 178.485 175.900 -0.018 0.000 1.155 131 Y CA 2.048 60.045 58.100 -0.171 0.000 1.164 131 Y CB -0.397 37.913 38.460 -0.250 0.000 0.978 131 Y HN 0.190 nan 8.280 nan 0.000 0.513 132 R N -0.017 120.351 120.500 -0.219 0.000 2.066 132 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 132 R C 2.230 178.471 176.300 -0.098 0.000 1.131 132 R CA 1.435 57.389 56.100 -0.243 0.000 0.955 132 R CB -0.441 29.673 30.300 -0.309 0.000 0.851 132 R HN 0.336 nan 8.270 nan 0.000 0.432 133 E N 0.281 120.419 120.200 -0.103 0.000 2.147 133 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 133 E C 1.832 178.419 176.600 -0.021 0.000 1.005 133 E CA 1.884 58.254 56.400 -0.049 0.000 0.810 133 E CB -0.466 29.211 29.700 -0.038 0.000 0.736 133 E HN 0.372 nan 8.360 nan 0.000 0.460 134 G N 0.430 109.204 108.800 -0.043 0.000 2.414 134 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.215 134 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.215 134 G C 1.604 176.455 174.900 -0.081 0.000 1.188 134 G CA 0.838 45.904 45.100 -0.057 0.000 0.783 134 G HN 0.300 nan 8.290 nan 0.000 0.537 135 L N 0.429 121.617 121.223 -0.057 0.000 2.043 135 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 135 L C 2.794 179.736 176.870 0.120 0.000 1.075 135 L CA 1.792 56.681 54.840 0.081 0.000 0.752 135 L CB -0.377 41.703 42.059 0.035 0.000 0.891 135 L HN 0.252 nan 8.230 nan 0.000 0.432 136 K N 0.391 120.901 120.400 0.184 0.000 1.987 136 K HA -0.232 4.087 4.320 -0.002 0.000 0.216 136 K C 1.912 178.528 176.600 0.027 0.000 1.051 136 K CA 2.035 58.423 56.287 0.169 0.000 0.942 136 K CB -0.113 32.511 32.500 0.206 0.000 0.722 136 K HN 0.294 nan 8.250 nan 0.000 0.444 137 N N 0.557 119.245 118.700 -0.021 0.000 2.364 137 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 137 N C 1.698 177.118 175.510 -0.150 0.000 1.022 137 N CA 1.073 54.081 53.050 -0.069 0.000 0.883 137 N CB -0.045 38.404 38.487 -0.064 0.000 0.965 137 N HN 0.326 nan 8.380 nan 0.000 0.438 138 R N -1.026 119.311 120.500 -0.272 0.000 2.105 138 R HA 0.095 4.434 4.340 -0.002 0.000 0.214 138 R C 0.907 176.894 176.300 -0.521 0.000 1.091 138 R CA 0.748 56.492 56.100 -0.593 0.000 1.007 138 R CB 0.092 29.670 30.300 -1.204 0.000 0.912 138 R HN 0.265 nan 8.270 nan 0.000 0.450 139 Y N -0.777 119.481 120.300 -0.070 0.000 2.423 139 Y HA 0.382 4.931 4.550 -0.002 0.000 0.257 139 Y C 0.637 176.489 175.900 -0.080 0.000 1.087 139 Y CA 0.170 58.240 58.100 -0.051 0.000 1.258 139 Y CB 1.358 39.787 38.460 -0.051 0.000 1.237 139 Y HN 0.184 nan 8.280 nan 0.000 0.517 140 G N 0.509 109.332 108.800 0.038 0.000 2.788 140 G HA2 0.100 4.058 3.960 -0.002 0.000 0.686 140 G HA3 0.100 4.058 3.960 -0.002 0.000 0.686 140 G C 0.592 175.439 174.900 -0.088 0.000 1.147 140 G CA -0.409 44.674 45.100 -0.028 0.000 0.755 140 G HN 0.476 nan 8.290 nan 0.000 0.634 141 A N 1.279 124.056 122.820 -0.071 0.000 1.898 141 A HA 0.228 4.547 4.320 -0.002 0.000 0.216 141 A C 2.624 180.085 177.584 -0.205 0.000 1.181 141 A CA 2.433 54.425 52.037 -0.075 0.000 0.620 141 A CB -0.334 18.736 19.000 0.117 0.000 0.819 141 A HN 1.673 nan 8.150 nan 0.000 0.442 142 L N -0.409 120.697 121.223 -0.195 0.000 1.997 142 L HA -0.240 4.099 4.340 -0.002 0.000 0.216 142 L C 2.473 179.225 176.870 -0.198 0.000 1.074 142 L CA 2.168 56.831 54.840 -0.296 0.000 0.763 142 L CB -0.472 41.261 42.059 -0.542 0.000 0.890 142 L HN 0.352 nan 8.230 nan 0.000 0.434 143 M N -1.311 118.189 119.600 -0.167 0.000 2.346 143 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 143 M C 1.752 178.031 176.300 -0.035 0.000 1.064 143 M CA 1.171 56.476 55.300 0.008 0.000 1.083 143 M CB -1.070 31.516 32.600 -0.023 0.000 1.399 143 M HN 0.369 nan 8.290 nan 0.000 0.435 144 Q N -0.597 119.043 119.800 -0.266 0.000 2.425 144 Q HA 0.058 4.396 4.340 -0.002 0.000 0.204 144 Q C 1.882 177.780 176.000 -0.170 0.000 0.933 144 Q CA 1.252 56.800 55.803 -0.425 0.000 0.939 144 Q CB -0.591 27.293 28.738 -1.422 0.000 1.044 144 Q HN 0.675 nan 8.270 nan 0.000 0.513 145 T N -3.219 111.322 114.554 -0.022 0.000 3.044 145 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 145 T C 1.011 175.799 174.700 0.147 0.000 1.081 145 T CA -0.262 61.901 62.100 0.106 0.000 1.040 145 T CB 0.063 69.011 68.868 0.134 0.000 0.962 145 T HN 0.015 nan 8.240 nan 0.000 0.506 146 I N 3.899 124.569 120.570 0.166 0.000 2.668 146 I HA 0.138 4.307 4.170 -0.002 0.000 0.285 146 I C 0.849 177.046 176.117 0.133 0.000 1.168 146 I CA -0.110 61.276 61.300 0.143 0.000 1.424 146 I CB 0.501 38.591 38.000 0.150 0.000 1.377 146 I HN 0.388 nan 8.210 nan 0.000 0.560 147 S N 4.863 120.646 115.700 0.138 0.000 2.704 147 S HA 0.966 5.435 4.470 -0.002 0.000 0.305 147 S C -0.282 174.392 174.600 0.124 0.000 1.107 147 S CA -0.252 58.027 58.200 0.131 0.000 0.993 147 S CB 2.342 65.634 63.200 0.153 0.000 1.110 147 S HN 0.854 nan 8.310 nan 0.000 0.534 148 G N -0.614 108.244 108.800 0.096 0.000 2.548 148 G HA2 0.565 4.524 3.960 -0.002 0.000 0.301 148 G HA3 0.565 4.524 3.960 -0.002 0.000 0.301 148 G C -1.968 172.965 174.900 0.055 0.000 1.349 148 G CA -0.476 44.685 45.100 0.103 0.000 0.792 148 G HN 1.034 nan 8.290 nan 0.000 0.481 149 V N 0.303 120.288 119.914 0.119 0.000 2.656 149 V HA 0.571 4.690 4.120 -0.002 0.000 0.307 149 V C -0.810 175.483 176.094 0.332 0.000 1.051 149 V CA -0.687 61.704 62.300 0.150 0.000 0.893 149 V CB 1.711 33.637 31.823 0.172 0.000 0.999 149 V HN 0.780 nan 8.190 nan 0.000 0.426 150 H N 2.950 122.138 119.070 0.197 0.000 2.524 150 H HA 0.542 5.096 4.556 -0.002 0.000 0.353 150 H C -1.738 173.756 175.328 0.277 0.000 1.136 150 H CA -0.593 55.579 56.048 0.205 0.000 1.193 150 H CB 2.493 32.352 29.762 0.162 0.000 1.558 150 H HN 0.659 nan 8.280 nan 0.000 0.515 151 Y N 2.374 122.815 120.300 0.235 0.000 2.391 151 Y HA 0.289 4.838 4.550 -0.002 0.000 0.341 151 Y C -1.228 174.778 175.900 0.176 0.000 0.965 151 Y CA -0.829 57.383 58.100 0.187 0.000 1.067 151 Y CB 1.238 39.800 38.460 0.171 0.000 1.199 151 Y HN 0.616 nan 8.280 nan 0.000 0.450 152 N N 5.715 124.203 118.700 -0.353 0.000 2.399 152 N HA 0.529 5.268 4.740 -0.002 0.000 0.295 152 N C -2.048 173.177 175.510 -0.474 0.000 1.048 152 N CA -0.623 52.275 53.050 -0.252 0.000 0.886 152 N CB 1.743 40.134 38.487 -0.160 0.000 1.185 152 N HN 0.497 nan 8.380 nan 0.000 0.487 153 F N 1.729 121.474 119.950 -0.341 0.000 2.588 153 F HA 0.482 5.008 4.527 -0.002 0.000 0.318 153 F C -1.132 174.642 175.800 -0.043 0.000 1.155 153 F CA -0.498 57.352 58.000 -0.250 0.000 0.967 153 F CB 1.303 40.200 39.000 -0.171 0.000 1.236 153 F HN 0.442 nan 8.300 nan 0.000 0.455 154 S N 6.265 121.581 115.700 -0.640 0.000 2.541 154 S HA 0.758 5.227 4.470 -0.002 0.000 0.280 154 S C -1.284 172.912 174.600 -0.674 0.000 1.112 154 S CA -0.878 57.043 58.200 -0.466 0.000 0.925 154 S CB 1.640 64.777 63.200 -0.105 0.000 1.067 154 S HN 0.770 nan 8.310 nan 0.000 0.479 155 L N 3.040 124.032 121.223 -0.386 0.000 2.436 155 L HA 0.486 4.825 4.340 -0.002 0.000 0.265 155 L C -1.840 174.957 176.870 -0.122 0.000 1.168 155 L CA -1.848 52.749 54.840 -0.404 0.000 0.815 155 L CB 0.424 42.073 42.059 -0.684 0.000 1.109 155 L HN 0.554 nan 8.230 nan 0.000 0.462 156 P HA 0.131 nan 4.420 nan 0.000 0.276 156 P C 0.349 177.704 177.300 0.093 0.000 1.252 156 P CA -0.586 62.514 63.100 -0.000 0.000 0.802 156 P CB 0.730 32.421 31.700 -0.016 0.000 1.035 157 M N 0.864 120.561 119.600 0.162 0.000 2.149 157 M HA -0.143 4.335 4.480 -0.002 0.000 0.261 157 M C 2.064 178.476 176.300 0.187 0.000 1.064 157 M CA 2.065 57.516 55.300 0.253 0.000 1.102 157 M CB -2.140 30.561 32.600 0.170 0.000 1.369 157 M HN 0.477 nan 8.290 nan 0.000 0.408 158 A N -0.292 122.589 122.820 0.102 0.000 2.032 158 A HA -0.218 4.100 4.320 -0.002 0.000 0.221 158 A C 2.089 179.702 177.584 0.048 0.000 1.165 158 A CA 1.416 53.492 52.037 0.065 0.000 0.645 158 A CB -1.039 17.985 19.000 0.040 0.000 0.807 158 A HN 0.454 nan 8.150 nan 0.000 0.453 159 F N -0.828 119.029 119.950 -0.155 0.000 2.060 159 F HA -0.135 4.391 4.527 -0.002 0.000 0.295 159 F C 2.029 177.689 175.800 -0.233 0.000 1.120 159 F CA 1.885 59.720 58.000 -0.276 0.000 1.205 159 F CB -0.611 38.016 39.000 -0.621 0.000 0.986 159 F HN 0.393 nan 8.300 nan 0.000 0.470 160 W N 0.777 122.165 121.300 0.146 0.000 2.338 160 W HA -0.182 4.477 4.660 -0.002 0.000 0.304 160 W C 2.577 179.052 176.519 -0.073 0.000 1.212 160 W CA 1.228 58.570 57.345 -0.006 0.000 1.264 160 W CB -0.944 28.549 29.460 0.054 0.000 1.142 160 W HN 0.086 nan 8.180 nan 0.000 0.512 161 Q N 0.066 119.974 119.800 0.179 0.000 2.096 161 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 161 Q C 2.328 178.341 176.000 0.021 0.000 0.982 161 Q CA 1.797 57.654 55.803 0.089 0.000 0.850 161 Q CB -0.554 28.231 28.738 0.079 0.000 0.901 161 Q HN 0.335 nan 8.270 nan 0.000 0.422 162 A N 0.180 122.991 122.820 -0.014 0.000 2.238 162 A HA -0.047 4.272 4.320 -0.002 0.000 0.208 162 A C 1.739 179.322 177.584 -0.001 0.000 1.177 162 A CA 0.519 52.538 52.037 -0.030 0.000 0.804 162 A CB 0.010 18.961 19.000 -0.082 0.000 0.823 162 A HN 0.116 nan 8.150 nan 0.000 0.482 163 K N 0.353 120.667 120.400 -0.142 0.000 2.308 163 K HA 0.043 4.362 4.320 -0.002 0.000 0.197 163 K C 1.136 177.590 176.600 -0.244 0.000 1.049 163 K CA 0.707 56.760 56.287 -0.390 0.000 0.991 163 K CB 0.091 32.253 32.500 -0.564 0.000 0.836 163 K HN 0.570 nan 8.250 nan 0.000 0.500 170 A N -1.388 121.430 122.820 -0.004 0.000 2.390 170 A HA 0.526 4.845 4.320 -0.002 0.000 0.232 170 A C 1.704 179.279 177.584 -0.015 0.000 1.233 170 A CA 1.759 53.791 52.037 -0.009 0.000 0.907 170 A CB -0.532 18.465 19.000 -0.005 0.000 0.967 170 A HN 1.280 nan 8.150 nan 0.000 0.512 171 D N -0.117 120.275 120.400 -0.013 0.000 2.312 171 D HA 0.259 4.898 4.640 -0.002 0.000 0.211 171 D C 1.767 178.051 176.300 -0.026 0.000 0.964 171 D CA 1.383 55.373 54.000 -0.018 0.000 0.877 171 D CB -0.258 40.534 40.800 -0.013 0.000 0.924 171 D HN 0.624 nan 8.370 nan 0.000 0.515 172 A N -0.076 122.729 122.820 -0.025 0.000 1.975 172 A HA 0.345 4.664 4.320 -0.002 0.000 0.215 172 A C 2.509 180.039 177.584 -0.090 0.000 1.170 172 A CA 1.948 53.962 52.037 -0.038 0.000 0.656 172 A CB -0.475 18.521 19.000 -0.006 0.000 0.821 172 A HN 0.627 nan 8.150 nan 0.000 0.449 173 K N -0.122 120.236 120.400 -0.070 0.000 2.360 173 K HA -0.065 4.254 4.320 -0.002 0.000 0.201 173 K C 1.720 178.264 176.600 -0.093 0.000 1.046 173 K CA 1.904 58.142 56.287 -0.083 0.000 0.945 173 K CB -0.737 31.740 32.500 -0.039 0.000 0.750 173 K HN 0.525 nan 8.250 nan 0.000 0.464 174 E N -0.463 119.689 120.200 -0.080 0.000 2.340 174 E HA -0.033 4.315 4.350 -0.002 0.000 0.198 174 E C 2.207 178.753 176.600 -0.090 0.000 0.961 174 E CA 0.703 57.073 56.400 -0.051 0.000 0.905 174 E CB 0.145 29.834 29.700 -0.018 0.000 0.884 174 E HN 0.653 nan 8.360 nan 0.000 0.491 175 K N 0.035 120.353 120.400 -0.136 0.000 2.283 175 K HA 0.150 4.469 4.320 -0.002 0.000 0.202 175 K C 2.025 178.390 176.600 -0.392 0.000 1.048 175 K CA 1.193 57.379 56.287 -0.169 0.000 0.948 175 K CB -0.480 31.952 32.500 -0.114 0.000 0.742 175 K HN 0.541 nan 8.250 nan 0.000 0.458 176 I N -0.202 120.029 120.570 -0.565 0.000 2.429 176 I HA -0.097 4.072 4.170 -0.002 0.000 0.247 176 I C 2.337 178.122 176.117 -0.554 0.000 1.099 176 I CA 0.808 61.479 61.300 -1.048 0.000 1.422 176 I CB -0.197 37.241 38.000 -0.935 0.000 1.112 176 I HN 0.134 nan 8.210 nan 0.000 0.430 177 S N 0.968 116.530 115.700 -0.230 0.000 2.383 177 S HA -0.188 4.280 4.470 -0.002 0.000 0.229 177 S C 2.171 176.823 174.600 0.086 0.000 1.030 177 S CA 1.523 59.689 58.200 -0.057 0.000 1.002 177 S CB -0.283 62.950 63.200 0.055 0.000 0.829 177 S HN 0.529 nan 8.310 nan 0.000 0.467 178 A N 1.291 124.140 122.820 0.050 0.000 1.897 178 A HA 0.178 4.497 4.320 -0.002 0.000 0.215 178 A C 2.339 179.986 177.584 0.106 0.000 1.181 178 A CA 1.519 53.642 52.037 0.143 0.000 0.620 178 A CB -1.388 17.638 19.000 0.044 0.000 0.821 178 A HN 0.505 nan 8.150 nan 0.000 0.443 179 G N -1.223 107.548 108.800 -0.048 0.000 2.476 179 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 179 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 179 G C 1.442 176.367 174.900 0.041 0.000 1.164 179 G CA 1.355 46.484 45.100 0.048 0.000 0.768 179 G HN 0.515 nan 8.290 nan 0.000 0.560 180 Y N -0.447 119.890 120.300 0.062 0.000 2.293 180 Y HA 0.128 4.677 4.550 -0.002 0.000 0.291 180 Y C 2.450 178.317 175.900 -0.056 0.000 1.137 180 Y CA 0.262 58.351 58.100 -0.019 0.000 1.202 180 Y CB -0.463 37.888 38.460 -0.182 0.000 0.990 180 Y HN 0.160 nan 8.280 nan 0.000 0.537 181 F N -0.165 119.869 119.950 0.141 0.000 2.186 181 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 181 F C 2.576 178.427 175.800 0.086 0.000 1.090 181 F CA 1.250 59.311 58.000 0.101 0.000 1.307 181 F CB -0.545 38.505 39.000 0.083 0.000 1.019 181 F HN -0.091 nan 8.300 nan 0.000 0.489 182 R N 0.273 120.936 120.500 0.272 0.000 2.083 182 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 182 R C 2.178 178.551 176.300 0.122 0.000 1.137 182 R CA 1.803 57.996 56.100 0.155 0.000 0.951 182 R CB -0.767 29.595 30.300 0.103 0.000 0.851 182 R HN 0.144 nan 8.270 nan 0.000 0.434 183 V N 1.379 121.368 119.914 0.126 0.000 2.380 183 V HA -0.283 3.836 4.120 -0.002 0.000 0.251 183 V C 2.313 178.479 176.094 0.121 0.000 1.063 183 V CA 1.959 64.319 62.300 0.100 0.000 1.055 183 V CB -0.302 31.628 31.823 0.178 0.000 0.657 183 V HN 0.383 nan 8.190 nan 0.000 0.455 184 I N -1.188 119.454 120.570 0.121 0.000 2.406 184 I HA -0.154 4.015 4.170 -0.002 0.000 0.249 184 I C 2.691 178.930 176.117 0.205 0.000 1.122 184 I CA 1.078 62.425 61.300 0.078 0.000 1.431 184 I CB -0.365 37.580 38.000 -0.092 0.000 1.087 184 I HN 0.198 nan 8.210 nan 0.000 0.424 185 R N 0.787 121.387 120.500 0.167 0.000 2.073 185 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 185 R C 2.154 178.574 176.300 0.200 0.000 1.134 185 R CA 1.501 57.697 56.100 0.160 0.000 0.952 185 R CB -0.235 30.139 30.300 0.123 0.000 0.850 185 R HN 0.336 nan 8.270 nan 0.000 0.433 186 N N -0.039 118.768 118.700 0.179 0.000 2.166 186 N HA -0.209 4.530 4.740 -0.002 0.000 0.186 186 N C 1.503 177.196 175.510 0.304 0.000 1.019 186 N CA 1.118 54.299 53.050 0.218 0.000 0.856 186 N CB -0.351 38.234 38.487 0.163 0.000 0.993 186 N HN 0.275 nan 8.380 nan 0.000 0.426 187 Y N 0.321 120.726 120.300 0.176 0.000 2.224 187 Y HA -0.227 4.322 4.550 -0.002 0.000 0.289 187 Y C 1.889 177.993 175.900 0.342 0.000 1.146 187 Y CA 1.492 59.746 58.100 0.256 0.000 1.182 187 Y CB -0.489 38.058 38.460 0.145 0.000 0.983 187 Y HN 0.032 nan 8.280 nan 0.000 0.524 188 Y N 0.009 120.528 120.300 0.365 0.000 2.293 188 Y HA -0.163 4.386 4.550 -0.002 0.000 0.291 188 Y C 2.522 178.655 175.900 0.388 0.000 1.137 188 Y CA 1.781 60.087 58.100 0.344 0.000 1.202 188 Y CB -0.182 38.368 38.460 0.149 0.000 0.990 188 Y HN 0.031 nan 8.280 nan 0.000 0.537 189 R N -1.547 119.060 120.500 0.178 0.000 2.062 189 R HA -0.039 4.300 4.340 -0.002 0.000 0.226 189 R C 0.926 177.020 176.300 -0.343 0.000 1.125 189 R CA 1.491 57.436 56.100 -0.259 0.000 0.966 189 R CB -0.234 29.473 30.300 -0.989 0.000 0.861 189 R HN 0.218 nan 8.270 nan 0.000 0.433 190 F N -1.561 118.451 119.950 0.103 0.000 2.682 190 F HA 0.346 4.872 4.527 -0.002 0.000 0.308 190 F C 1.809 177.025 175.800 -0.974 0.000 1.093 190 F CA -0.338 57.437 58.000 -0.375 0.000 1.244 190 F CB 0.159 39.166 39.000 0.012 0.000 1.052 190 F HN 0.025 nan 8.300 nan 0.000 0.573 191 G N 0.694 109.181 108.800 -0.521 0.000 2.650 191 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.214 191 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.214 191 G C 1.323 175.465 174.900 -1.264 0.000 1.136 191 G CA 0.270 44.948 45.100 -0.703 0.000 0.789 191 G HN 0.575 nan 8.290 nan 0.000 0.536 192 W N 0.233 120.598 121.300 -1.559 0.000 2.480 192 W HA -0.044 4.615 4.660 -0.002 0.000 0.257 192 W C 1.508 177.638 176.519 -0.649 0.000 1.235 192 W CA 0.396 56.811 57.345 -1.550 0.000 1.218 192 W CB -1.083 27.648 29.460 -1.214 0.000 1.131 192 W HN 0.082 nan 8.180 nan 0.000 0.606 193 V N 2.214 121.601 119.914 -0.877 0.000 2.594 193 V HA -0.279 3.840 4.120 -0.002 0.000 0.253 193 V C 2.187 178.085 176.094 -0.327 0.000 1.069 193 V CA 1.768 63.756 62.300 -0.521 0.000 1.082 193 V CB -0.337 30.985 31.823 -0.836 0.000 0.680 193 V HN 0.131 nan 8.190 nan 0.000 0.469 194 I N 1.002 121.368 120.570 -0.339 0.000 2.113 194 I HA -0.096 4.073 4.170 -0.002 0.000 0.238 194 I C -0.028 176.054 176.117 -0.058 0.000 1.070 194 I CA 1.851 63.084 61.300 -0.112 0.000 1.332 194 I CB -1.412 36.650 38.000 0.103 0.000 1.044 194 I HN 0.343 nan 8.210 nan 0.000 0.402 195 P HA -0.211 nan 4.420 nan 0.000 0.220 195 P C 1.450 178.756 177.300 0.011 0.000 1.148 195 P CA 1.482 64.636 63.100 0.090 0.000 0.803 195 P CB -0.195 31.623 31.700 0.196 0.000 0.782 196 Y N 1.499 121.733 120.300 -0.109 0.000 2.070 196 Y HA -0.220 4.329 4.550 -0.002 0.000 0.280 196 Y C 2.358 178.042 175.900 -0.360 0.000 1.148 196 Y CA 1.736 59.744 58.100 -0.154 0.000 1.125 196 Y CB -1.213 37.204 38.460 -0.072 0.000 0.975 196 Y HN -0.243 nan 8.280 nan 0.000 0.492 197 L N -1.839 118.990 121.223 -0.656 0.000 2.044 197 L HA -0.160 4.179 4.340 -0.002 0.000 0.205 197 L C 1.510 177.660 176.870 -1.200 0.000 1.075 197 L CA 1.246 55.371 54.840 -1.191 0.000 0.747 197 L CB -0.432 40.533 42.059 -1.823 0.000 0.903 197 L HN 0.180 nan 8.230 nan 0.000 0.435 198 F N -0.648 118.971 119.950 -0.551 0.000 2.706 198 F HA 0.333 4.859 4.527 -0.002 0.000 0.313 198 F C 1.505 177.245 175.800 -0.100 0.000 1.096 198 F CA -1.055 56.571 58.000 -0.623 0.000 1.219 198 F CB -0.862 37.821 39.000 -0.528 0.000 1.051 198 F HN -0.160 nan 8.300 nan 0.000 0.568 199 G N 0.760 109.604 108.800 0.074 0.000 2.414 199 G HA2 0.348 4.307 3.960 -0.002 0.000 0.236 199 G HA3 0.348 4.307 3.960 -0.002 0.000 0.236 199 G C 0.244 175.263 174.900 0.199 0.000 1.293 199 G CA 0.405 45.594 45.100 0.149 0.000 0.869 199 G HN 0.391 nan 8.290 nan 0.000 0.556 200 A N 1.312 124.244 122.820 0.187 0.000 3.106 200 A HA 0.555 4.874 4.320 -0.002 0.000 0.227 200 A C 0.502 178.127 177.584 0.068 0.000 0.920 200 A CA 0.265 52.387 52.037 0.142 0.000 1.088 200 A CB 0.102 19.179 19.000 0.130 0.000 1.233 200 A HN 1.515 nan 8.150 nan 0.000 0.503 201 S N -0.510 115.246 115.700 0.094 0.000 2.472 201 S HA 0.342 4.811 4.470 -0.002 0.000 0.191 201 S C -2.109 172.560 174.600 0.115 0.000 1.244 201 S CA -0.621 57.629 58.200 0.084 0.000 1.227 201 S CB 0.688 63.943 63.200 0.092 0.000 1.381 201 S HN 0.209 nan 8.310 nan 0.000 0.394 202 P HA 0.235 nan 4.420 nan 0.000 0.229 202 P C 0.456 177.883 177.300 0.212 0.000 1.160 202 P CA 0.615 63.804 63.100 0.149 0.000 0.777 202 P CB 0.114 31.882 31.700 0.113 0.000 0.814 203 A N -0.291 122.630 122.820 0.168 0.000 2.423 203 A HA 0.771 5.090 4.320 -0.002 0.000 0.304 203 A C -1.126 176.531 177.584 0.122 0.000 1.104 203 A CA -0.847 51.310 52.037 0.200 0.000 0.757 203 A CB 1.335 20.420 19.000 0.141 0.000 1.313 203 A HN 0.071 nan 8.150 nan 0.000 0.423 204 I N 0.994 121.637 120.570 0.121 0.000 2.607 204 I HA 0.408 4.576 4.170 -0.002 0.000 0.290 204 I C 0.170 176.305 176.117 0.031 0.000 1.129 204 I CA -0.342 60.960 61.300 0.003 0.000 1.042 204 I CB 2.224 40.219 38.000 -0.009 0.000 1.242 204 I HN 0.835 nan 8.210 nan 0.000 0.421 205 S N 3.756 119.447 115.700 -0.015 0.000 2.585 205 S HA 0.092 4.561 4.470 -0.002 0.000 0.273 205 S C 1.278 175.968 174.600 0.150 0.000 1.339 205 S CA 0.027 58.272 58.200 0.076 0.000 1.028 205 S CB 1.512 64.740 63.200 0.046 0.000 0.906 205 S HN 0.804 nan 8.310 nan 0.000 0.528 206 S N 2.026 117.834 115.700 0.179 0.000 2.419 206 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 206 S C 1.815 176.447 174.600 0.052 0.000 1.016 206 S CA 1.209 59.494 58.200 0.142 0.000 0.974 206 S CB -1.129 62.242 63.200 0.286 0.000 0.786 206 S HN 0.675 nan 8.310 nan 0.000 0.492 207 S N 1.252 117.014 115.700 0.104 0.000 2.392 207 S HA -0.069 4.399 4.470 -0.002 0.000 0.232 207 S C 1.200 175.777 174.600 -0.039 0.000 1.041 207 S CA 1.724 59.951 58.200 0.044 0.000 1.026 207 S CB -0.579 62.678 63.200 0.096 0.000 0.845 207 S HN 0.661 nan 8.310 nan 0.000 0.465 208 F N 0.940 120.838 119.950 -0.086 0.000 2.615 208 F HA 0.286 4.811 4.527 -0.002 0.000 0.297 208 F C 1.022 176.738 175.800 -0.140 0.000 1.124 208 F CA 0.102 58.046 58.000 -0.092 0.000 1.451 208 F CB -0.328 38.633 39.000 -0.066 0.000 1.103 208 F HN 0.077 nan 8.300 nan 0.000 0.569 216 L N 1.459 122.736 121.223 0.089 0.000 2.341 216 L HA 0.638 4.976 4.340 -0.002 0.000 0.267 216 L C -1.909 174.927 176.870 -0.055 0.000 1.009 216 L CA -2.441 52.370 54.840 -0.048 0.000 0.819 216 L CB 2.393 44.304 42.059 -0.246 0.000 1.323 216 L HN 0.188 nan 8.230 nan 0.000 0.425 217 P HA 0.018 nan 4.420 nan 0.000 0.285 217 P C -0.474 176.769 177.300 -0.096 0.000 1.521 217 P CA 0.023 63.071 63.100 -0.086 0.000 0.792 217 P CB -0.578 31.065 31.700 -0.095 0.000 1.613 218 F N 1.397 121.349 119.950 0.004 0.000 2.612 218 F HA -0.057 4.469 4.527 -0.002 0.000 0.389 218 F C 1.527 177.268 175.800 -0.098 0.000 1.055 218 F CA 0.696 58.699 58.000 0.004 0.000 1.232 218 F CB 0.154 39.269 39.000 0.193 0.000 1.044 218 F HN 0.015 nan 8.300 nan 0.000 0.560 219 E N 3.469 123.585 120.200 -0.141 0.000 2.319 219 E HA 0.280 4.628 4.350 -0.002 0.000 0.268 219 E C -0.444 175.967 176.600 -0.316 0.000 1.050 219 E CA -0.666 55.503 56.400 -0.384 0.000 0.878 219 E CB 1.855 31.022 29.700 -0.887 0.000 1.066 219 E HN 0.441 nan 8.360 nan 0.000 0.406 220 K N 1.178 121.443 120.400 -0.225 0.000 2.482 220 K HA 0.236 4.554 4.320 -0.002 0.000 0.251 220 K C -0.260 176.293 176.600 -0.079 0.000 0.936 220 K CA -0.365 55.758 56.287 -0.274 0.000 0.791 220 K CB 1.435 33.603 32.500 -0.552 0.000 1.213 220 K HN 0.640 nan 8.250 nan 0.000 0.428 221 T N -0.841 113.704 114.554 -0.017 0.000 2.793 221 T HA 0.160 4.509 4.350 -0.002 0.000 0.299 221 T C 0.966 175.643 174.700 -0.039 0.000 1.038 221 T CA -0.354 61.755 62.100 0.015 0.000 0.948 221 T CB 0.943 69.826 68.868 0.026 0.000 1.231 221 T HN 0.645 nan 8.240 nan 0.000 0.538 222 E N -0.205 119.985 120.200 -0.018 0.000 2.318 222 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 222 E C 2.291 178.882 176.600 -0.015 0.000 0.998 222 E CA 0.796 57.185 56.400 -0.018 0.000 0.859 222 E CB -0.034 29.662 29.700 -0.007 0.000 0.812 222 E HN 0.774 nan 8.360 nan 0.000 0.492 223 S N -0.643 115.050 115.700 -0.012 0.000 2.423 223 S HA -0.006 4.462 4.470 -0.002 0.000 0.231 223 S C 1.424 176.019 174.600 -0.009 0.000 1.014 223 S CA 0.987 59.185 58.200 -0.002 0.000 0.965 223 S CB 0.045 63.246 63.200 0.002 0.000 0.785 223 S HN 0.281 nan 8.310 nan 0.000 0.495 224 G N 1.049 109.827 108.800 -0.036 0.000 2.309 224 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.183 224 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.183 224 G C -0.454 174.424 174.900 -0.037 0.000 1.063 224 G CA -0.015 45.054 45.100 -0.051 0.000 0.768 224 G HN 0.686 nan 8.290 nan 0.000 0.490 225 M N 0.685 120.241 119.600 -0.073 0.000 2.181 225 M HA 0.762 5.241 4.480 -0.002 0.000 0.323 225 M C -0.799 175.493 176.300 -0.013 0.000 1.004 225 M CA -1.009 54.300 55.300 0.015 0.000 0.941 225 M CB 1.049 33.672 32.600 0.037 0.000 1.579 225 M HN 0.102 nan 8.290 nan 0.000 0.427 226 Y N 4.406 124.732 120.300 0.044 0.000 2.335 226 Y HA 0.590 5.139 4.550 -0.002 0.000 0.323 226 Y C -0.606 175.457 175.900 0.271 0.000 1.224 226 Y CA 0.114 58.236 58.100 0.036 0.000 1.241 226 Y CB 1.096 39.336 38.460 -0.367 0.000 1.235 226 Y HN 0.647 nan 8.280 nan 0.000 0.492 227 Y N -0.490 120.065 120.300 0.424 0.000 2.641 227 Y HA 0.676 5.225 4.550 -0.002 0.000 0.333 227 Y C -2.440 173.638 175.900 0.297 0.000 1.174 227 Y CA -1.738 56.573 58.100 0.352 0.000 1.057 227 Y CB 0.742 39.287 38.460 0.142 0.000 1.322 227 Y HN 0.445 nan 8.280 nan 0.000 0.457 228 L N 3.631 124.995 121.223 0.234 0.000 2.334 228 L HA 0.495 4.834 4.340 -0.002 0.000 0.276 228 L C -1.788 175.132 176.870 0.085 0.000 1.014 228 L CA -2.228 52.594 54.840 -0.029 0.000 0.815 228 L CB 2.307 44.293 42.059 -0.121 0.000 1.268 228 L HN 0.535 nan 8.230 nan 0.000 0.428 229 P HA -0.178 nan 4.420 nan 0.000 0.214 229 P C 0.288 177.378 177.300 -0.350 0.000 1.163 229 P CA 1.660 64.602 63.100 -0.263 0.000 0.889 229 P CB 0.077 31.356 31.700 -0.701 0.000 0.790 230 Y N -1.559 118.792 120.300 0.085 0.000 2.571 230 Y HA 0.522 5.071 4.550 -0.002 0.000 0.275 230 Y C 1.165 177.102 175.900 0.061 0.000 1.179 230 Y CA -1.047 57.091 58.100 0.062 0.000 1.242 230 Y CB -1.003 37.483 38.460 0.043 0.000 1.126 230 Y HN -0.114 nan 8.280 nan 0.000 0.524 231 A N 0.373 123.288 122.820 0.159 0.000 2.366 231 A HA 0.413 4.732 4.320 -0.002 0.000 0.249 231 A C 1.288 178.948 177.584 0.126 0.000 1.084 231 A CA 0.652 52.772 52.037 0.138 0.000 0.794 231 A CB 0.310 19.385 19.000 0.126 0.000 1.034 231 A HN 0.423 nan 8.150 nan 0.000 0.491 232 T N -2.493 112.136 114.554 0.126 0.000 3.182 232 T HA 0.322 4.671 4.350 -0.002 0.000 0.244 232 T C 0.646 175.424 174.700 0.130 0.000 0.981 232 T CA 0.722 62.884 62.100 0.104 0.000 1.182 232 T CB -0.051 68.870 68.868 0.089 0.000 1.043 232 T HN 1.029 nan 8.240 nan 0.000 0.424 233 S N 0.435 116.232 115.700 0.161 0.000 2.496 233 S HA 0.496 4.965 4.470 -0.002 0.000 0.221 233 S C 0.456 175.177 174.600 0.203 0.000 1.260 233 S CA -0.706 57.604 58.200 0.184 0.000 1.181 233 S CB -0.019 63.307 63.200 0.210 0.000 1.136 233 S HN 0.409 nan 8.310 nan 0.000 0.467 234 L N 3.337 124.671 121.223 0.185 0.000 2.291 234 L HA 0.053 4.392 4.340 -0.002 0.000 0.214 234 L C 2.698 179.688 176.870 0.201 0.000 1.120 234 L CA 0.762 55.720 54.840 0.197 0.000 0.799 234 L CB -0.291 41.892 42.059 0.207 0.000 0.925 234 L HN 0.628 nan 8.230 nan 0.000 0.446 235 R N 1.178 121.792 120.500 0.190 0.000 2.091 235 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 235 R C 2.018 178.494 176.300 0.293 0.000 1.136 235 R CA 1.483 57.708 56.100 0.207 0.000 0.959 235 R CB -0.235 30.176 30.300 0.185 0.000 0.856 235 R HN 0.343 nan 8.270 nan 0.000 0.437 236 L N 1.559 122.963 121.223 0.301 0.000 2.551 236 L HA 0.030 4.368 4.340 -0.002 0.000 0.228 236 L C 1.127 178.244 176.870 0.411 0.000 1.153 236 L CA 0.158 55.210 54.840 0.353 0.000 0.851 236 L CB -0.272 41.994 42.059 0.344 0.000 0.959 236 L HN 0.289 nan 8.230 nan 0.000 0.451 237 S N -2.024 113.879 115.700 0.337 0.000 2.713 237 S HA 0.112 4.581 4.470 -0.002 0.000 0.277 237 S C 0.728 175.406 174.600 0.129 0.000 1.168 237 S CA -0.625 57.732 58.200 0.262 0.000 0.994 237 S CB 1.301 64.617 63.200 0.193 0.000 1.054 237 S HN 0.024 nan 8.310 nan 0.000 0.555 238 D N 0.391 120.803 120.400 0.020 0.000 2.228 238 D HA -0.051 4.588 4.640 -0.002 0.000 0.203 238 D C 1.530 177.719 176.300 -0.186 0.000 0.988 238 D CA 1.264 55.157 54.000 -0.178 0.000 0.864 238 D CB -0.410 40.352 40.800 -0.062 0.000 0.928 238 D HN 0.520 nan 8.370 nan 0.000 0.469 239 L N -1.046 120.162 121.223 -0.025 0.000 2.418 239 L HA 0.163 4.502 4.340 -0.002 0.000 0.218 239 L C 2.215 179.112 176.870 0.045 0.000 1.125 239 L CA 0.789 55.643 54.840 0.023 0.000 0.835 239 L CB -0.091 42.041 42.059 0.122 0.000 0.953 239 L HN 0.045 nan 8.230 nan 0.000 0.454 240 G N -0.973 107.862 108.800 0.058 0.000 2.887 240 G HA2 0.069 4.028 3.960 -0.002 0.000 0.211 240 G HA3 0.069 4.028 3.960 -0.002 0.000 0.211 240 G C 0.206 175.220 174.900 0.191 0.000 1.152 240 G CA 0.178 45.371 45.100 0.154 0.000 0.769 240 G HN 0.385 nan 8.290 nan 0.000 0.541 247 S N 1.011 116.789 115.700 0.130 0.000 2.603 247 S HA -0.059 4.409 4.470 -0.002 0.000 0.229 247 S C 1.383 176.033 174.600 0.083 0.000 0.972 247 S CA 1.195 59.466 58.200 0.118 0.000 0.935 247 S CB -0.483 62.786 63.200 0.115 0.000 0.769 247 S HN 0.538 nan 8.310 nan 0.000 0.536 248 N N 1.028 119.769 118.700 0.068 0.000 2.463 248 N HA 0.218 4.957 4.740 -0.002 0.000 0.181 248 N C 1.621 177.152 175.510 0.036 0.000 1.078 248 N CA 0.302 53.378 53.050 0.043 0.000 0.902 248 N CB -0.587 37.917 38.487 0.029 0.000 0.970 248 N HN 0.375 nan 8.380 nan 0.000 0.451 249 L N -0.496 120.756 121.223 0.049 0.000 2.083 249 L HA 0.058 4.397 4.340 -0.002 0.000 0.209 249 L C 2.142 179.015 176.870 0.004 0.000 1.083 249 L CA 1.206 56.065 54.840 0.031 0.000 0.752 249 L CB -0.461 41.627 42.059 0.049 0.000 0.899 249 L HN 0.522 nan 8.230 nan 0.000 0.433 250 G N 0.391 109.199 108.800 0.013 0.000 2.182 250 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.248 250 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.248 250 G C 0.140 175.011 174.900 -0.049 0.000 1.042 250 G CA -0.361 44.733 45.100 -0.009 0.000 0.775 250 G HN 0.131 nan 8.290 nan 0.000 0.501 251 I N 2.009 122.545 120.570 -0.056 0.000 2.533 251 I HA 0.322 4.491 4.170 -0.002 0.000 0.284 251 I C 1.344 177.322 176.117 -0.231 0.000 1.109 251 I CA 0.722 61.932 61.300 -0.150 0.000 1.412 251 I CB 0.086 38.013 38.000 -0.122 0.000 1.396 251 I HN 0.421 nan 8.210 nan 0.000 0.543 252 T N 2.915 117.272 114.554 -0.327 0.000 2.910 252 T HA 0.663 5.012 4.350 -0.002 0.000 0.287 252 T C -0.293 174.033 174.700 -0.623 0.000 1.050 252 T CA -0.491 61.404 62.100 -0.342 0.000 1.011 252 T CB 1.812 70.585 68.868 -0.159 0.000 1.195 252 T HN 0.224 nan 8.240 nan 0.000 0.540 253 F N 0.694 120.586 119.950 -0.097 0.000 2.749 253 F HA 0.429 4.955 4.527 -0.002 0.000 0.380 253 F C 1.123 176.684 175.800 -0.399 0.000 1.365 253 F CA -0.940 56.962 58.000 -0.163 0.000 1.186 253 F CB 0.122 39.168 39.000 0.077 0.000 1.080 253 F HN 0.428 nan 8.300 nan 0.000 0.513 254 N N -0.024 118.436 118.700 -0.399 0.000 2.454 254 N HA 0.015 4.753 4.740 -0.002 0.000 0.177 254 N C -0.080 175.126 175.510 -0.507 0.000 1.049 254 N CA 0.631 53.490 53.050 -0.319 0.000 0.887 254 N CB 0.803 39.191 38.487 -0.165 0.000 1.095 254 N HN 0.341 nan 8.380 nan 0.000 0.446 255 D N -0.304 119.658 120.400 -0.729 0.000 2.837 255 D HA 0.032 4.671 4.640 -0.002 0.000 0.220 255 D C 0.377 176.434 176.300 -0.405 0.000 1.236 255 D CA -0.516 53.218 54.000 -0.444 0.000 0.838 255 D CB 2.034 42.740 40.800 -0.156 0.000 1.647 255 D HN -0.212 nan 8.370 nan 0.000 0.486 256 L N 3.942 125.178 121.223 0.022 0.000 2.046 256 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 256 L C 1.660 178.656 176.870 0.210 0.000 1.077 256 L CA 1.715 56.764 54.840 0.348 0.000 0.747 256 L CB -0.765 41.517 42.059 0.373 0.000 0.896 256 L HN 0.562 nan 8.230 nan 0.000 0.432 257 Y N 0.242 120.574 120.300 0.053 0.000 2.133 257 Y HA -0.224 4.325 4.550 -0.002 0.000 0.287 257 Y C 2.653 178.545 175.900 -0.013 0.000 1.134 257 Y CA 1.935 60.047 58.100 0.020 0.000 1.133 257 Y CB -0.351 38.105 38.460 -0.008 0.000 0.987 257 Y HN 0.273 nan 8.280 nan 0.000 0.502 258 E N -1.011 119.250 120.200 0.102 0.000 2.086 258 E HA -0.332 4.017 4.350 -0.002 0.000 0.200 258 E C 1.954 178.523 176.600 -0.051 0.000 1.012 258 E CA 1.907 58.305 56.400 -0.004 0.000 0.812 258 E CB -0.474 29.190 29.700 -0.061 0.000 0.743 258 E HN 0.548 nan 8.360 nan 0.000 0.453 259 Y N 0.581 120.787 120.300 -0.157 0.000 2.070 259 Y HA -0.268 4.281 4.550 -0.002 0.000 0.280 259 Y C 2.107 177.940 175.900 -0.112 0.000 1.148 259 Y CA 1.601 59.600 58.100 -0.169 0.000 1.125 259 Y CB -0.586 37.853 38.460 -0.035 0.000 0.975 259 Y HN -0.135 nan 8.280 nan 0.000 0.492 260 V N 0.828 120.641 119.914 -0.169 0.000 2.343 260 V HA -0.336 3.783 4.120 -0.002 0.000 0.247 260 V C 2.718 178.651 176.094 -0.268 0.000 1.051 260 V CA 1.822 63.950 62.300 -0.288 0.000 1.036 260 V CB -1.706 29.996 31.823 -0.200 0.000 0.654 260 V HN 0.614 nan 8.190 nan 0.000 0.451 261 A N 0.609 123.319 122.820 -0.185 0.000 1.865 261 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 261 A C 2.456 179.953 177.584 -0.145 0.000 1.191 261 A CA 2.126 54.089 52.037 -0.125 0.000 0.623 261 A CB -1.362 17.607 19.000 -0.051 0.000 0.826 261 A HN 0.528 nan 8.150 nan 0.000 0.444 262 G N -0.388 108.305 108.800 -0.178 0.000 2.440 262 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 262 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 262 G C 1.493 176.277 174.900 -0.193 0.000 1.154 262 G CA 1.256 46.254 45.100 -0.170 0.000 0.767 262 G HN 0.490 nan 8.290 nan 0.000 0.552 263 L N 0.683 121.719 121.223 -0.312 0.000 2.046 263 L HA 0.047 4.385 4.340 -0.002 0.000 0.208 263 L C 2.689 179.459 176.870 -0.166 0.000 1.077 263 L CA 1.910 56.579 54.840 -0.285 0.000 0.747 263 L CB -0.437 41.329 42.059 -0.488 0.000 0.896 263 L HN 0.125 nan 8.230 nan 0.000 0.432 264 K N -1.076 119.231 120.400 -0.156 0.000 2.097 264 K HA -0.192 4.127 4.320 -0.002 0.000 0.205 264 K C 2.114 178.673 176.600 -0.067 0.000 1.050 264 K CA 1.190 57.418 56.287 -0.098 0.000 0.938 264 K CB -0.176 32.267 32.500 -0.096 0.000 0.718 264 K HN 0.280 nan 8.250 nan 0.000 0.442 265 Q N 1.146 120.902 119.800 -0.074 0.000 2.226 265 Q HA -0.052 4.287 4.340 -0.002 0.000 0.204 265 Q C 1.776 177.757 176.000 -0.031 0.000 0.975 265 Q CA 1.580 57.354 55.803 -0.048 0.000 0.866 265 Q CB -0.240 28.468 28.738 -0.050 0.000 0.915 265 Q HN 0.307 nan 8.270 nan 0.000 0.440 266 A N -0.231 122.567 122.820 -0.037 0.000 1.930 266 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 266 A C 2.043 179.642 177.584 0.025 0.000 1.175 266 A CA 1.302 53.337 52.037 -0.002 0.000 0.627 266 A CB -0.548 18.450 19.000 -0.004 0.000 0.815 266 A HN 0.432 nan 8.150 nan 0.000 0.443 267 I N -0.711 119.866 120.570 0.012 0.000 2.546 267 I HA -0.168 4.001 4.170 -0.002 0.000 0.255 267 I C 1.982 178.119 176.117 0.032 0.000 1.163 267 I CA 1.127 62.447 61.300 0.033 0.000 1.457 267 I CB -0.015 37.996 38.000 0.019 0.000 1.092 267 I HN 0.199 nan 8.210 nan 0.000 0.434 268 K N -0.157 120.250 120.400 0.012 0.000 2.444 268 K HA 0.089 4.408 4.320 -0.002 0.000 0.193 268 K C 0.237 176.846 176.600 0.016 0.000 1.024 268 K CA 0.292 56.584 56.287 0.008 0.000 1.077 268 K CB 0.097 32.593 32.500 -0.008 0.000 0.833 268 K HN 0.171 nan 8.250 nan 0.000 0.517 269 T N 3.469 118.038 114.554 0.025 0.000 2.771 269 T HA 0.209 4.558 4.350 -0.002 0.000 0.291 269 T C -2.533 172.187 174.700 0.034 0.000 0.954 269 T CA -1.646 60.468 62.100 0.023 0.000 1.045 269 T CB 1.436 70.316 68.868 0.020 0.000 0.917 269 T HN -0.088 nan 8.240 nan 0.000 0.484 270 P HA 0.274 nan 4.420 nan 0.000 0.272 270 P C -0.819 176.475 177.300 -0.011 0.000 1.223 270 P CA -0.463 62.647 63.100 0.017 0.000 0.784 270 P CB 0.599 32.303 31.700 0.007 0.000 0.923 271 S N 0.025 115.710 115.700 -0.024 0.000 2.779 271 S HA 0.208 4.676 4.470 -0.002 0.000 0.293 271 S C 1.013 175.542 174.600 -0.118 0.000 1.150 271 S CA -0.404 57.709 58.200 -0.145 0.000 1.057 271 S CB 0.516 63.491 63.200 -0.375 0.000 1.021 271 S HN 0.332 nan 8.310 nan 0.000 0.485 272 E N 3.084 123.221 120.200 -0.106 0.000 2.204 272 E HA -0.145 4.203 4.350 -0.002 0.000 0.194 272 E C 1.328 177.884 176.600 -0.074 0.000 0.989 272 E CA 1.430 57.792 56.400 -0.063 0.000 0.824 272 E CB -0.718 28.954 29.700 -0.047 0.000 0.756 272 E HN 0.894 nan 8.360 nan 0.000 0.477 273 E N -0.876 119.224 120.200 -0.168 0.000 2.077 273 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 273 E C 1.706 178.328 176.600 0.038 0.000 0.989 273 E CA 1.551 57.867 56.400 -0.140 0.000 0.800 273 E CB -0.206 29.334 29.700 -0.268 0.000 0.746 273 E HN 0.638 nan 8.360 nan 0.000 0.452 274 Y N -0.547 119.734 120.300 -0.031 0.000 2.475 274 Y HA 0.206 4.755 4.550 -0.002 0.000 0.289 274 Y C 2.073 177.964 175.900 -0.015 0.000 1.121 274 Y CA 0.364 58.443 58.100 -0.035 0.000 1.257 274 Y CB -0.752 37.689 38.460 -0.032 0.000 1.026 274 Y HN 0.114 nan 8.280 nan 0.000 0.555 275 A N 0.383 123.277 122.820 0.123 0.000 1.968 275 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 275 A C 2.214 179.830 177.584 0.054 0.000 1.169 275 A CA 1.166 53.246 52.037 0.072 0.000 0.638 275 A CB -0.365 18.659 19.000 0.040 0.000 0.812 275 A HN 0.331 nan 8.150 nan 0.000 0.446 276 K N -0.259 120.171 120.400 0.050 0.000 2.148 276 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 276 K C 1.591 178.214 176.600 0.039 0.000 1.050 276 K CA 1.243 57.551 56.287 0.036 0.000 0.942 276 K CB -0.316 32.199 32.500 0.026 0.000 0.724 276 K HN 0.529 nan 8.250 nan 0.000 0.446 277 I N 0.934 121.538 120.570 0.055 0.000 2.454 277 I HA -0.156 4.013 4.170 -0.002 0.000 0.254 277 I C 1.123 177.257 176.117 0.028 0.000 1.156 277 I CA 0.711 62.033 61.300 0.035 0.000 1.433 277 I CB -0.874 37.142 38.000 0.026 0.000 1.082 277 I HN 0.308 nan 8.210 nan 0.000 0.432 278 G N 0.843 109.666 108.800 0.038 0.000 2.829 278 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.628 278 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.628 278 G C 0.069 174.992 174.900 0.038 0.000 1.412 278 G CA -0.451 44.671 45.100 0.035 0.000 0.864 278 G HN 0.047 nan 8.290 nan 0.000 0.544 279 I N 0.394 120.990 120.570 0.042 0.000 3.941 279 I HA 0.327 4.495 4.170 -0.002 0.000 0.321 279 I C 1.000 177.149 176.117 0.054 0.000 1.284 279 I CA 1.157 62.488 61.300 0.051 0.000 1.226 279 I CB 0.016 38.050 38.000 0.057 0.000 1.045 279 I HN 0.686 nan 8.210 nan 0.000 0.420 280 E N 0.647 120.874 120.200 0.044 0.000 2.388 280 E HA 0.201 4.550 4.350 -0.002 0.000 0.289 280 E C -1.271 175.348 176.600 0.032 0.000 0.944 280 E CA -0.295 56.132 56.400 0.044 0.000 0.792 280 E CB 2.337 32.068 29.700 0.052 0.000 1.239 280 E HN -0.177 nan 8.360 nan 0.000 0.412 281 K N 2.413 122.830 120.400 0.028 0.000 2.507 281 K HA 0.252 4.571 4.320 -0.002 0.000 0.252 281 K C -0.992 175.620 176.600 0.019 0.000 0.943 281 K CA 0.373 56.672 56.287 0.021 0.000 0.808 281 K CB 1.480 33.989 32.500 0.015 0.000 1.142 281 K HN 0.723 nan 8.250 nan 0.000 0.426 282 D N 2.490 122.901 120.400 0.018 0.000 2.737 282 D HA -0.175 4.463 4.640 -0.002 0.000 0.238 282 D C 1.021 177.333 176.300 0.019 0.000 1.157 282 D CA 2.034 56.044 54.000 0.016 0.000 0.694 282 D CB -1.509 39.297 40.800 0.010 0.000 1.021 282 D HN 2.155 nan 8.370 nan 0.000 0.420 283 G N -1.148 107.667 108.800 0.026 0.000 2.196 283 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.268 283 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.268 283 G C 0.358 175.281 174.900 0.039 0.000 0.975 283 G CA 1.440 46.560 45.100 0.033 0.000 0.648 283 G HN 1.775 nan 8.290 nan 0.000 0.538 284 K N 0.916 121.335 120.400 0.033 0.000 2.281 284 K HA 0.710 5.028 4.320 -0.002 0.000 0.272 284 K C 0.447 177.073 176.600 0.044 0.000 1.048 284 K CA 0.047 56.353 56.287 0.031 0.000 0.898 284 K CB 0.397 32.906 32.500 0.016 0.000 1.128 284 K HN 0.854 nan 8.250 nan 0.000 0.460 285 R N 2.183 122.722 120.500 0.065 0.000 2.491 285 R HA 0.415 4.754 4.340 -0.002 0.000 0.283 285 R C 1.093 177.430 176.300 0.061 0.000 1.072 285 R CA -0.375 55.776 56.100 0.085 0.000 1.048 285 R CB 0.059 30.448 30.300 0.148 0.000 0.983 285 R HN 0.709 nan 8.270 nan 0.000 0.450 286 L N 0.174 121.428 121.223 0.052 0.000 2.433 286 L HA 0.187 4.526 4.340 -0.002 0.000 0.200 286 L C 0.986 177.868 176.870 0.019 0.000 1.059 286 L CA 0.530 55.385 54.840 0.025 0.000 0.835 286 L CB 0.046 42.112 42.059 0.012 0.000 1.076 286 L HN 0.681 nan 8.230 nan 0.000 0.481 287 Q N -1.106 118.714 119.800 0.034 0.000 2.633 287 Q HA 0.399 4.738 4.340 -0.002 0.000 0.292 287 Q C 0.637 176.690 176.000 0.089 0.000 1.089 287 Q CA -0.692 55.132 55.803 0.035 0.000 0.811 287 Q CB 2.342 31.077 28.738 -0.006 0.000 1.472 287 Q HN -0.035 nan 8.270 nan 0.000 0.464 288 I N -0.075 120.557 120.570 0.103 0.000 2.584 288 I HA -0.074 4.095 4.170 -0.002 0.000 0.255 288 I C 0.108 176.310 176.117 0.141 0.000 1.145 288 I CA 1.012 62.405 61.300 0.156 0.000 1.462 288 I CB 0.003 38.100 38.000 0.161 0.000 1.102 288 I HN 0.768 nan 8.210 nan 0.000 0.433 289 N N -2.442 116.324 118.700 0.111 0.000 3.339 289 N HA 0.041 4.779 4.740 -0.002 0.000 0.275 289 N C -0.028 175.539 175.510 0.095 0.000 1.514 289 N CA -0.131 52.978 53.050 0.097 0.000 0.879 289 N CB 0.615 39.161 38.487 0.099 0.000 1.557 289 N HN -0.204 nan 8.380 nan 0.000 0.524 290 S N -1.459 114.305 115.700 0.106 0.000 2.554 290 S HA 0.271 4.740 4.470 -0.002 0.000 0.226 290 S C -0.373 174.339 174.600 0.186 0.000 0.980 290 S CA -0.559 57.729 58.200 0.147 0.000 0.939 290 S CB -0.806 62.461 63.200 0.110 0.000 0.832 290 S HN 0.472 nan 8.310 nan 0.000 0.486 291 N N 1.631 120.426 118.700 0.158 0.000 2.482 291 N HA 0.162 4.901 4.740 -0.002 0.000 0.260 291 N C 1.445 177.103 175.510 0.247 0.000 1.236 291 N CA -0.121 53.020 53.050 0.152 0.000 0.938 291 N CB 0.977 39.530 38.487 0.110 0.000 1.128 291 N HN -0.011 nan 8.380 nan 0.000 0.448 292 V N 0.845 120.877 119.914 0.198 0.000 2.380 292 V HA -0.166 3.953 4.120 -0.002 0.000 0.251 292 V C 0.907 177.198 176.094 0.328 0.000 1.063 292 V CA 1.535 63.986 62.300 0.251 0.000 1.055 292 V CB -0.384 31.521 31.823 0.137 0.000 0.657 292 V HN 0.443 nan 8.190 nan 0.000 0.455 293 L N -0.643 120.718 121.223 0.229 0.000 2.349 293 L HA 0.352 4.691 4.340 -0.002 0.000 0.278 293 L C 0.847 177.823 176.870 0.176 0.000 0.996 293 L CA -0.325 54.646 54.840 0.218 0.000 0.825 293 L CB 1.742 43.901 42.059 0.168 0.000 1.243 293 L HN 0.027 nan 8.230 nan 0.000 0.412 294 Q N 3.051 122.969 119.800 0.196 0.000 2.050 294 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 294 Q C 0.281 176.352 176.000 0.118 0.000 0.980 294 Q CA 1.448 57.351 55.803 0.166 0.000 0.840 294 Q CB 0.189 29.058 28.738 0.219 0.000 0.898 294 Q HN 0.696 nan 8.270 nan 0.000 0.424 295 I N -4.765 115.849 120.570 0.073 0.000 3.174 295 I HA 0.260 4.429 4.170 -0.002 0.000 0.313 295 I C 0.255 176.380 176.117 0.014 0.000 1.155 295 I CA -0.950 60.350 61.300 -0.001 0.000 0.977 295 I CB 1.679 39.590 38.000 -0.149 0.000 1.248 295 I HN -0.203 nan 8.210 nan 0.000 0.453 296 E N 0.805 121.007 120.200 0.002 0.000 2.153 296 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 296 E C 0.792 177.416 176.600 0.039 0.000 0.988 296 E CA 1.338 57.747 56.400 0.014 0.000 0.811 296 E CB -0.083 29.614 29.700 -0.006 0.000 0.746 296 E HN 0.545 nan 8.360 nan 0.000 0.466 297 N N 0.779 119.491 118.700 0.020 0.000 2.461 297 N HA -0.081 4.657 4.740 -0.002 0.000 0.188 297 N C 1.127 176.728 175.510 0.151 0.000 1.134 297 N CA 0.348 53.434 53.050 0.059 0.000 0.878 297 N CB 0.239 38.743 38.487 0.028 0.000 0.972 297 N HN 0.300 nan 8.380 nan 0.000 0.456 298 E N 0.081 120.395 120.200 0.189 0.000 2.371 298 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 298 E C 0.198 176.935 176.600 0.228 0.000 1.012 298 E CA -0.178 56.402 56.400 0.299 0.000 0.860 298 E CB 0.141 30.070 29.700 0.382 0.000 0.811 298 E HN 0.066 nan 8.360 nan 0.000 0.502 299 L N 2.130 123.461 121.223 0.180 0.000 2.513 299 L HA 0.015 4.354 4.340 -0.002 0.000 0.272 299 L C -0.741 176.234 176.870 0.174 0.000 1.187 299 L CA 0.147 55.093 54.840 0.177 0.000 0.895 299 L CB 0.128 42.266 42.059 0.132 0.000 1.147 299 L HN 0.078 nan 8.230 nan 0.000 0.483 300 Y N 5.386 125.736 120.300 0.083 0.000 2.496 300 Y HA 0.481 5.029 4.550 -0.002 0.000 0.334 300 Y C -0.053 175.862 175.900 0.025 0.000 1.080 300 Y CA 0.075 58.181 58.100 0.011 0.000 1.355 300 Y CB 0.436 38.875 38.460 -0.035 0.000 1.193 300 Y HN 0.755 nan 8.280 nan 0.000 0.523 301 A N 8.505 130.923 122.820 -0.669 0.000 2.499 301 A HA 0.454 4.772 4.320 -0.002 0.000 0.280 301 A C -2.380 174.834 177.584 -0.617 0.000 1.135 301 A CA -1.445 50.330 52.037 -0.436 0.000 0.744 301 A CB 1.103 20.024 19.000 -0.132 0.000 1.213 301 A HN 0.594 nan 8.150 nan 0.000 0.434 302 P HA -0.038 nan 4.420 nan 0.000 0.216 302 P C 0.331 177.379 177.300 -0.419 0.000 1.150 302 P CA 1.088 63.905 63.100 -0.472 0.000 0.837 302 P CB 0.351 31.755 31.700 -0.493 0.000 0.786 303 I N -1.938 118.334 120.570 -0.497 0.000 2.686 303 I HA 0.444 4.613 4.170 -0.002 0.000 0.295 303 I C -0.995 174.921 176.117 -0.336 0.000 1.114 303 I CA -1.368 59.594 61.300 -0.564 0.000 1.038 303 I CB 2.402 39.822 38.000 -0.968 0.000 1.238 303 I HN -0.355 nan 8.210 nan 0.000 0.420 304 R N 8.301 128.623 120.500 -0.296 0.000 2.502 304 R HA 0.570 4.909 4.340 -0.002 0.000 0.300 304 R C -2.840 173.295 176.300 -0.274 0.000 0.984 304 R CA -1.788 54.192 56.100 -0.201 0.000 0.882 304 R CB 2.238 32.435 30.300 -0.171 0.000 1.180 304 R HN 0.312 nan 8.270 nan 0.000 0.444 305 P HA 0.205 nan 4.420 nan 0.000 0.279 305 P C -1.339 175.713 177.300 -0.414 0.000 1.239 305 P CA -0.249 62.594 63.100 -0.430 0.000 0.789 305 P CB 1.283 32.659 31.700 -0.540 0.000 0.933 306 K N 2.214 122.257 120.400 -0.595 0.000 2.532 306 K HA 0.537 4.856 4.320 -0.002 0.000 0.265 306 K C -0.642 175.595 176.600 -0.605 0.000 0.948 306 K CA -0.777 55.115 56.287 -0.657 0.000 0.842 306 K CB 3.348 35.215 32.500 -1.055 0.000 1.392 306 K HN 0.484 nan 8.250 nan 0.000 0.436 307 R N 0.860 121.159 120.500 -0.335 0.000 2.604 307 R HA 0.301 4.640 4.340 -0.002 0.000 0.281 307 R C -1.050 175.247 176.300 -0.005 0.000 1.020 307 R CA -0.621 55.400 56.100 -0.132 0.000 0.899 307 R CB 1.726 31.977 30.300 -0.082 0.000 1.205 307 R HN 0.344 nan 8.270 nan 0.000 0.450 308 V N 4.106 124.091 119.914 0.117 0.000 2.475 308 V HA 0.017 4.136 4.120 -0.002 0.000 0.292 308 V C 0.595 176.718 176.094 0.049 0.000 1.003 308 V CA 0.630 62.999 62.300 0.115 0.000 1.120 308 V CB 0.554 32.440 31.823 0.104 0.000 0.937 308 V HN 0.897 nan 8.190 nan 0.000 0.476 309 T N 4.033 118.611 114.554 0.040 0.000 2.897 309 T HA 0.525 4.874 4.350 -0.002 0.000 0.294 309 T C 0.262 174.976 174.700 0.023 0.000 1.004 309 T CA -0.597 61.517 62.100 0.023 0.000 1.106 309 T CB 1.410 70.290 68.868 0.020 0.000 0.949 309 T HN 0.582 nan 8.240 nan 0.000 0.520 310 R N 1.152 121.661 120.500 0.015 0.000 2.615 310 R HA 0.535 4.874 4.340 -0.002 0.000 0.178 310 R C 0.315 176.624 176.300 0.015 0.000 0.958 310 R CA -0.485 55.623 56.100 0.013 0.000 1.275 310 R CB -0.010 30.295 30.300 0.009 0.000 1.207 310 R HN 0.685 nan 8.270 nan 0.000 0.535 311 S N -1.347 114.362 115.700 0.014 0.000 2.454 311 S HA 0.476 4.945 4.470 -0.002 0.000 0.306 311 S C 0.081 174.693 174.600 0.021 0.000 1.100 311 S CA 0.250 58.462 58.200 0.020 0.000 1.087 311 S CB 1.331 64.543 63.200 0.020 0.000 1.019 311 S HN 0.758 nan 8.310 nan 0.000 0.480 312 G N 3.089 111.906 108.800 0.029 0.000 2.175 312 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.244 312 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.244 312 G C -0.166 174.741 174.900 0.011 0.000 0.982 312 G CA 0.067 45.183 45.100 0.027 0.000 0.641 312 G HN 0.640 nan 8.290 nan 0.000 0.527 313 E N 1.179 121.386 120.200 0.011 0.000 2.175 313 E HA 0.551 4.900 4.350 -0.002 0.000 0.278 313 E C 0.675 177.278 176.600 0.005 0.000 0.969 313 E CA 0.075 56.476 56.400 0.002 0.000 0.796 313 E CB 1.081 30.781 29.700 0.000 0.000 1.104 313 E HN 0.433 nan 8.360 nan 0.000 0.395 314 S N 2.815 118.512 115.700 -0.005 0.000 2.632 314 S HA 0.260 4.729 4.470 -0.002 0.000 0.267 314 S C -1.986 172.608 174.600 -0.009 0.000 1.276 314 S CA -1.223 56.975 58.200 -0.003 0.000 0.998 314 S CB 1.359 64.552 63.200 -0.012 0.000 0.953 314 S HN 0.293 nan 8.310 nan 0.000 0.547 315 P HA -0.109 nan 4.420 nan 0.000 0.216 315 P C 1.901 179.196 177.300 -0.009 0.000 1.153 315 P CA 1.732 64.826 63.100 -0.009 0.000 0.848 315 P CB -0.263 31.437 31.700 0.000 0.000 0.787 316 S N -0.660 115.029 115.700 -0.018 0.000 2.370 316 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 316 S C 1.741 176.312 174.600 -0.049 0.000 1.033 316 S CA 1.682 59.861 58.200 -0.036 0.000 1.011 316 S CB -1.557 61.590 63.200 -0.089 0.000 0.852 316 S HN 0.026 nan 8.310 nan 0.000 0.457 317 D N 2.534 122.905 120.400 -0.048 0.000 2.104 317 D HA 0.029 4.668 4.640 -0.002 0.000 0.194 317 D C 2.337 178.614 176.300 -0.038 0.000 0.994 317 D CA 1.571 55.542 54.000 -0.048 0.000 0.830 317 D CB -0.828 39.949 40.800 -0.039 0.000 0.959 317 D HN 0.560 nan 8.370 nan 0.000 0.452 318 A N 0.516 123.319 122.820 -0.028 0.000 1.902 318 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 318 A C 2.394 179.960 177.584 -0.031 0.000 1.181 318 A CA 0.957 52.980 52.037 -0.024 0.000 0.623 318 A CB -0.737 18.251 19.000 -0.021 0.000 0.818 318 A HN 0.211 nan 8.150 nan 0.000 0.443 319 L N -1.392 119.812 121.223 -0.032 0.000 2.005 319 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 319 L C 2.504 179.358 176.870 -0.028 0.000 1.072 319 L CA 0.965 55.787 54.840 -0.030 0.000 0.744 319 L CB -0.508 41.560 42.059 0.015 0.000 0.895 319 L HN 0.365 nan 8.230 nan 0.000 0.433 320 L N 0.183 121.374 121.223 -0.053 0.000 2.127 320 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 320 L C 2.702 179.549 176.870 -0.038 0.000 1.089 320 L CA 1.750 56.528 54.840 -0.102 0.000 0.757 320 L CB -0.710 41.253 42.059 -0.159 0.000 0.899 320 L HN 0.216 nan 8.230 nan 0.000 0.434 321 R N -1.621 118.864 120.500 -0.026 0.000 2.075 321 R HA 0.025 4.364 4.340 -0.002 0.000 0.220 321 R C 1.833 178.133 176.300 0.001 0.000 1.118 321 R CA 1.143 57.239 56.100 -0.006 0.000 0.986 321 R CB -0.380 29.913 30.300 -0.012 0.000 0.884 321 R HN 0.379 nan 8.270 nan 0.000 0.439 322 G N -0.533 108.262 108.800 -0.008 0.000 2.939 322 G HA2 0.384 4.343 3.960 -0.002 0.000 0.216 322 G HA3 0.384 4.343 3.960 -0.002 0.000 0.216 322 G C 0.334 175.223 174.900 -0.017 0.000 1.125 322 G CA 0.305 45.400 45.100 -0.009 0.000 0.766 322 G HN 0.723 nan 8.290 nan 0.000 0.541 323 G N 0.045 108.833 108.800 -0.019 0.000 2.725 323 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.220 323 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.220 323 G C -0.243 174.609 174.900 -0.080 0.000 1.357 323 G CA -0.435 44.648 45.100 -0.030 0.000 0.866 323 G HN 0.541 nan 8.290 nan 0.000 0.548 324 I N 1.269 121.767 120.570 -0.119 0.000 2.379 324 I HA 0.198 4.366 4.170 -0.002 0.000 0.290 324 I C 1.454 177.482 176.117 -0.149 0.000 1.063 324 I CA 0.224 61.396 61.300 -0.214 0.000 1.351 324 I CB 1.339 39.155 38.000 -0.308 0.000 1.410 324 I HN 0.830 nan 8.210 nan 0.000 0.505 325 E N 6.666 126.748 120.200 -0.197 0.000 2.127 325 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 325 E C -0.551 175.997 176.600 -0.085 0.000 0.964 325 E CA 0.585 56.953 56.400 -0.054 0.000 0.832 325 E CB 0.540 30.271 29.700 0.053 0.000 0.790 325 E HN 0.642 nan 8.360 nan 0.000 0.465 326 Y N -1.778 118.256 120.300 -0.444 0.000 2.670 326 Y HA 0.541 5.090 4.550 -0.002 0.000 0.334 326 Y C -1.036 174.503 175.900 -0.602 0.000 1.185 326 Y CA -1.491 56.269 58.100 -0.567 0.000 1.053 326 Y CB 0.820 39.101 38.460 -0.298 0.000 1.298 326 Y HN -0.292 nan 8.280 nan 0.000 0.459 327 I N 1.875 122.235 120.570 -0.350 0.000 2.493 327 I HA 0.363 4.532 4.170 -0.002 0.000 0.298 327 I C -0.700 175.386 176.117 -0.053 0.000 0.998 327 I CA -0.714 60.431 61.300 -0.258 0.000 1.137 327 I CB 1.724 39.681 38.000 -0.071 0.000 1.310 327 I HN 0.847 nan 8.210 nan 0.000 0.445 328 E N 5.153 125.261 120.200 -0.155 0.000 2.182 328 E HA 0.397 4.746 4.350 -0.002 0.000 0.258 328 E C -1.514 174.999 176.600 -0.146 0.000 0.879 328 E CA -0.470 55.876 56.400 -0.090 0.000 0.754 328 E CB 1.762 31.390 29.700 -0.121 0.000 1.162 328 E HN 0.299 nan 8.360 nan 0.000 0.419 329 V N 5.605 125.511 119.914 -0.013 0.000 2.406 329 V HA 0.257 4.376 4.120 -0.002 0.000 0.272 329 V C 0.782 176.901 176.094 0.043 0.000 1.043 329 V CA -0.080 62.223 62.300 0.006 0.000 0.915 329 V CB 1.118 33.104 31.823 0.272 0.000 0.988 329 V HN 0.705 nan 8.190 nan 0.000 0.466 330 R N 1.900 122.358 120.500 -0.069 0.000 2.476 330 R HA 0.179 4.518 4.340 -0.002 0.000 0.276 330 R C 1.469 177.859 176.300 0.151 0.000 0.941 330 R CA -0.048 56.009 56.100 -0.071 0.000 1.088 330 R CB 0.545 30.593 30.300 -0.419 0.000 1.216 330 R HN 0.589 nan 8.270 nan 0.000 0.533 331 S N 0.822 116.651 115.700 0.215 0.000 2.603 331 S HA 0.186 4.655 4.470 -0.002 0.000 0.220 331 S C 0.494 175.277 174.600 0.305 0.000 0.967 331 S CA 0.112 58.484 58.200 0.286 0.000 0.920 331 S CB 0.067 63.532 63.200 0.441 0.000 0.773 331 S HN 0.215 nan 8.310 nan 0.000 0.529 332 L N 2.492 123.890 121.223 0.292 0.000 2.360 332 L HA 0.213 4.552 4.340 -0.002 0.000 0.276 332 L C -0.036 176.972 176.870 0.229 0.000 1.121 332 L CA -0.428 54.566 54.840 0.257 0.000 0.845 332 L CB 0.486 42.680 42.059 0.225 0.000 1.143 332 L HN 0.058 nan 8.230 nan 0.000 0.452 333 D N 2.745 123.275 120.400 0.217 0.000 2.354 333 D HA 0.244 4.883 4.640 -0.002 0.000 0.247 333 D C 0.324 176.717 176.300 0.153 0.000 1.138 333 D CA -0.308 53.802 54.000 0.183 0.000 0.958 333 D CB 1.093 42.002 40.800 0.181 0.000 1.144 333 D HN 0.130 nan 8.370 nan 0.000 0.458 334 I N 2.033 122.666 120.570 0.104 0.000 2.598 334 I HA -0.079 4.090 4.170 -0.002 0.000 0.284 334 I C 0.810 176.930 176.117 0.005 0.000 1.140 334 I CA -0.008 61.324 61.300 0.054 0.000 1.420 334 I CB -0.516 37.497 38.000 0.021 0.000 1.387 334 I HN 0.218 nan 8.210 nan 0.000 0.553 335 N N 10.334 129.036 118.700 0.004 0.000 2.402 335 N HA 0.148 4.887 4.740 -0.002 0.000 0.252 335 N C -1.748 173.549 175.510 -0.354 0.000 1.118 335 N CA -1.894 51.114 53.050 -0.070 0.000 0.945 335 N CB 1.038 39.567 38.487 0.070 0.000 1.147 335 N HN 0.268 nan 8.380 nan 0.000 0.495 336 P HA -0.005 nan 4.420 nan 0.000 0.229 336 P C 0.281 177.014 177.300 -0.944 0.000 1.160 336 P CA 0.875 63.356 63.100 -1.032 0.000 0.777 336 P CB -0.026 30.776 31.700 -1.497 0.000 0.814 337 F N -0.879 118.871 119.950 -0.333 0.000 2.727 337 F HA 0.259 4.784 4.527 -0.002 0.000 0.302 337 F C 1.178 176.954 175.800 -0.041 0.000 1.097 337 F CA -0.064 57.878 58.000 -0.097 0.000 1.330 337 F CB -0.165 38.678 39.000 -0.262 0.000 1.084 337 F HN -0.178 nan 8.300 nan 0.000 0.578 338 S N 0.815 116.461 115.700 -0.090 0.000 2.532 338 S HA 0.380 4.849 4.470 -0.002 0.000 0.299 338 S C -1.832 172.357 174.600 -0.686 0.000 1.105 338 S CA -1.671 56.362 58.200 -0.280 0.000 1.018 338 S CB 1.528 64.613 63.200 -0.191 0.000 1.021 338 S HN -0.209 nan 8.310 nan 0.000 0.483 339 P HA -0.014 nan 4.420 nan 0.000 0.222 339 P C 1.000 177.895 177.300 -0.674 0.000 1.147 339 P CA 0.934 63.297 63.100 -1.230 0.000 0.790 339 P CB -0.309 30.917 31.700 -0.790 0.000 0.780 340 I N -6.397 113.804 120.570 -0.614 0.000 3.976 340 I HA 0.519 4.688 4.170 -0.002 0.000 0.337 340 I C 1.127 177.088 176.117 -0.260 0.000 1.359 340 I CA 0.253 61.096 61.300 -0.761 0.000 1.098 340 I CB -0.536 37.010 38.000 -0.757 0.000 1.027 340 I HN -0.019 nan 8.210 nan 0.000 0.394 341 G N 1.431 110.110 108.800 -0.201 0.000 2.162 341 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.260 341 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.260 341 G C -0.029 174.854 174.900 -0.027 0.000 0.976 341 G CA 0.312 45.367 45.100 -0.074 0.000 0.655 341 G HN 0.728 nan 8.290 nan 0.000 0.533 342 V N 0.236 120.116 119.914 -0.057 0.000 3.167 342 V HA 0.669 4.787 4.120 -0.002 0.000 0.293 342 V C -1.657 174.407 176.094 -0.050 0.000 1.379 342 V CA 0.124 62.409 62.300 -0.024 0.000 1.019 342 V CB 2.351 34.186 31.823 0.020 0.000 1.115 342 V HN 0.836 nan 8.190 nan 0.000 0.442 343 D N 1.935 122.309 120.400 -0.043 0.000 2.592 343 D HA 0.321 4.960 4.640 -0.002 0.000 0.263 343 D C 0.573 176.847 176.300 -0.043 0.000 1.132 343 D CA -0.022 53.956 54.000 -0.037 0.000 0.996 343 D CB 1.557 42.354 40.800 -0.006 0.000 1.442 343 D HN 0.569 nan 8.370 nan 0.000 0.486 344 E N -0.618 119.567 120.200 -0.025 0.000 2.153 344 E HA -0.276 4.072 4.350 -0.002 0.000 0.194 344 E C 1.552 178.139 176.600 -0.022 0.000 0.988 344 E CA 1.096 57.483 56.400 -0.021 0.000 0.811 344 E CB 0.157 29.843 29.700 -0.023 0.000 0.746 344 E HN 0.554 nan 8.360 nan 0.000 0.466 345 Q N 0.170 119.965 119.800 -0.008 0.000 2.020 345 Q HA -0.238 4.100 4.340 -0.002 0.000 0.202 345 Q C 2.229 178.251 176.000 0.036 0.000 0.982 345 Q CA 1.679 57.506 55.803 0.041 0.000 0.838 345 Q CB 0.020 28.807 28.738 0.083 0.000 0.899 345 Q HN 0.390 nan 8.270 nan 0.000 0.423 346 Q N -0.450 119.246 119.800 -0.174 0.000 2.030 346 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 346 Q C 2.221 178.140 176.000 -0.135 0.000 0.986 346 Q CA 1.928 57.493 55.803 -0.396 0.000 0.843 346 Q CB -0.093 28.276 28.738 -0.616 0.000 0.904 346 Q HN 0.260 nan 8.270 nan 0.000 0.420 347 V N 0.899 120.736 119.914 -0.129 0.000 2.332 347 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 347 V C 2.198 178.298 176.094 0.009 0.000 1.055 347 V CA 1.945 64.173 62.300 -0.119 0.000 1.038 347 V CB -0.489 31.341 31.823 0.012 0.000 0.651 347 V HN 0.306 nan 8.190 nan 0.000 0.450 348 R N -1.215 119.333 120.500 0.081 0.000 2.090 348 R HA -0.105 4.234 4.340 -0.002 0.000 0.228 348 R C 2.240 178.717 176.300 0.295 0.000 1.110 348 R CA 1.641 57.866 56.100 0.208 0.000 0.973 348 R CB -0.434 29.885 30.300 0.032 0.000 0.869 348 R HN 0.555 nan 8.270 nan 0.000 0.440 349 F N 1.696 121.736 119.950 0.150 0.000 2.102 349 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 349 F C 1.778 177.652 175.800 0.122 0.000 1.105 349 F CA 1.389 59.497 58.000 0.180 0.000 1.239 349 F CB -0.314 38.853 39.000 0.279 0.000 0.991 349 F HN -0.112 nan 8.300 nan 0.000 0.474 350 L N 0.028 121.133 121.223 -0.198 0.000 2.083 350 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 350 L C 2.154 178.868 176.870 -0.261 0.000 1.083 350 L CA 1.480 56.136 54.840 -0.306 0.000 0.752 350 L CB -0.908 40.888 42.059 -0.438 0.000 0.899 350 L HN 0.098 nan 8.230 nan 0.000 0.433 351 D N 0.138 120.492 120.400 -0.076 0.000 2.123 351 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 351 D C 2.369 178.584 176.300 -0.142 0.000 0.992 351 D CA 1.161 55.161 54.000 0.001 0.000 0.833 351 D CB -0.137 40.819 40.800 0.261 0.000 0.954 351 D HN 0.224 nan 8.370 nan 0.000 0.455 352 L N -0.506 120.632 121.223 -0.143 0.000 2.005 352 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 352 L C 2.338 179.094 176.870 -0.189 0.000 1.072 352 L CA 0.826 55.563 54.840 -0.172 0.000 0.744 352 L CB -0.496 41.481 42.059 -0.137 0.000 0.895 352 L HN 0.001 nan 8.230 nan 0.000 0.433 353 F N 0.202 119.819 119.950 -0.555 0.000 2.126 353 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 353 F C 2.538 178.230 175.800 -0.179 0.000 1.096 353 F CA 1.509 59.228 58.000 -0.468 0.000 1.255 353 F CB -0.164 38.355 39.000 -0.802 0.000 0.997 353 F HN -0.013 nan 8.300 nan 0.000 0.479 354 M N -0.500 118.850 119.600 -0.416 0.000 2.132 354 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 354 M C 2.337 178.442 176.300 -0.326 0.000 1.065 354 M CA 1.125 56.107 55.300 -0.529 0.000 1.122 354 M CB -1.369 30.528 32.600 -1.171 0.000 1.365 354 M HN 0.035 nan 8.290 nan 0.000 0.411 355 V N -1.213 118.557 119.914 -0.240 0.000 2.343 355 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 355 V C 2.070 178.129 176.094 -0.060 0.000 1.051 355 V CA 1.876 64.115 62.300 -0.101 0.000 1.036 355 V CB -0.789 31.004 31.823 -0.050 0.000 0.654 355 V HN 0.643 nan 8.190 nan 0.000 0.451 356 W N -0.023 121.139 121.300 -0.229 0.000 2.358 356 W HA -0.230 4.429 4.660 -0.002 0.000 0.303 356 W C 2.538 178.934 176.519 -0.207 0.000 1.208 356 W CA 1.745 58.975 57.345 -0.192 0.000 1.274 356 W CB -0.598 28.734 29.460 -0.214 0.000 1.138 356 W HN 0.221 nan 8.180 nan 0.000 0.515 357 C N 0.647 119.828 119.300 -0.199 0.000 2.411 357 C HA -0.134 4.325 4.460 -0.002 0.000 0.279 357 C C 2.947 177.792 174.990 -0.241 0.000 1.288 357 C CA 1.668 60.503 59.018 -0.305 0.000 1.764 357 C CB -1.785 25.774 27.740 -0.302 0.000 1.974 357 C HN 0.492 nan 8.230 nan 0.000 0.498 358 A N -0.689 122.026 122.820 -0.174 0.000 2.072 358 A HA 0.140 4.459 4.320 -0.002 0.000 0.216 358 A C 1.992 179.535 177.584 -0.068 0.000 1.156 358 A CA 0.911 52.900 52.037 -0.080 0.000 0.701 358 A CB -0.270 18.652 19.000 -0.129 0.000 0.816 358 A HN 0.616 nan 8.150 nan 0.000 0.458 359 L N -0.950 120.165 121.223 -0.180 0.000 2.253 359 L HA 0.192 4.530 4.340 -0.002 0.000 0.205 359 L C 1.492 178.168 176.870 -0.324 0.000 1.078 359 L CA 0.292 55.017 54.840 -0.192 0.000 0.805 359 L CB -0.309 41.655 42.059 -0.159 0.000 0.963 359 L HN 0.328 nan 8.230 nan 0.000 0.459 360 A N 0.389 122.870 122.820 -0.565 0.000 2.409 360 A HA 0.143 4.462 4.320 -0.002 0.000 0.262 360 A C -0.556 176.861 177.584 -0.279 0.000 1.113 360 A CA -0.491 51.211 52.037 -0.559 0.000 0.790 360 A CB -0.035 18.341 19.000 -1.040 0.000 1.046 360 A HN 0.095 nan 8.150 nan 0.000 0.496 361 D N 1.221 121.519 120.400 -0.170 0.000 2.493 361 D HA 0.381 5.020 4.640 -0.002 0.000 0.240 361 D C 0.140 176.424 176.300 -0.027 0.000 1.142 361 D CA 1.389 55.342 54.000 -0.078 0.000 0.872 361 D CB 0.864 41.637 40.800 -0.044 0.000 1.173 361 D HN 0.673 nan 8.370 nan 0.000 0.467 362 A N 3.834 126.653 122.820 -0.002 0.000 2.375 362 A HA 0.564 4.883 4.320 -0.002 0.000 0.291 362 A C -2.454 175.151 177.584 0.035 0.000 1.160 362 A CA -1.297 50.763 52.037 0.038 0.000 0.747 362 A CB 0.975 20.007 19.000 0.054 0.000 1.170 362 A HN 0.275 nan 8.150 nan 0.000 0.458 363 P HA 0.215 nan 4.420 nan 0.000 0.272 363 P C -0.137 177.180 177.300 0.029 0.000 1.230 363 P CA -0.255 62.862 63.100 0.029 0.000 0.788 363 P CB 0.499 32.219 31.700 0.033 0.000 0.949 364 E N 0.914 121.123 120.200 0.016 0.000 2.418 364 E HA 0.157 4.506 4.350 -0.002 0.000 0.261 364 E C -0.200 176.408 176.600 0.014 0.000 1.070 364 E CA 0.466 56.870 56.400 0.007 0.000 0.931 364 E CB 0.256 29.948 29.700 -0.013 0.000 0.954 364 E HN 0.388 nan 8.360 nan 0.000 0.439 365 M N 1.434 121.043 119.600 0.013 0.000 2.393 365 M HA 0.178 4.657 4.480 -0.002 0.000 0.299 365 M C -0.093 176.211 176.300 0.006 0.000 1.103 365 M CA -0.699 54.612 55.300 0.018 0.000 0.910 365 M CB 2.242 34.860 32.600 0.031 0.000 1.659 365 M HN 0.545 nan 8.290 nan 0.000 0.445 366 S N 0.954 116.660 115.700 0.009 0.000 2.655 366 S HA 0.323 4.792 4.470 -0.002 0.000 0.265 366 S C 0.893 175.499 174.600 0.010 0.000 1.240 366 S CA -0.388 57.814 58.200 0.003 0.000 0.986 366 S CB 1.384 64.589 63.200 0.008 0.000 0.985 366 S HN 0.674 nan 8.310 nan 0.000 0.562 367 S N 0.905 116.609 115.700 0.007 0.000 2.368 367 S HA -0.110 4.359 4.470 -0.002 0.000 0.225 367 S C 2.232 176.855 174.600 0.038 0.000 1.030 367 S CA 1.645 59.855 58.200 0.018 0.000 0.999 367 S CB -0.822 62.386 63.200 0.015 0.000 0.844 367 S HN 0.928 nan 8.310 nan 0.000 0.459 368 S N 1.052 116.774 115.700 0.036 0.000 2.436 368 S HA 0.042 4.511 4.470 -0.002 0.000 0.228 368 S C 1.508 176.143 174.600 0.057 0.000 1.014 368 S CA 0.624 58.853 58.200 0.048 0.000 0.950 368 S CB -0.327 62.897 63.200 0.041 0.000 0.784 368 S HN 0.525 nan 8.310 nan 0.000 0.504 369 E N 1.249 121.479 120.200 0.049 0.000 2.107 369 E HA 0.065 4.414 4.350 -0.002 0.000 0.191 369 E C 1.985 178.627 176.600 0.071 0.000 0.982 369 E CA 0.946 57.381 56.400 0.058 0.000 0.809 369 E CB -0.311 29.417 29.700 0.046 0.000 0.756 369 E HN 0.467 nan 8.360 nan 0.000 0.459 370 L N 0.677 121.931 121.223 0.053 0.000 2.017 370 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 370 L C 2.592 179.534 176.870 0.120 0.000 1.073 370 L CA 1.098 55.963 54.840 0.042 0.000 0.745 370 L CB -0.458 41.576 42.059 -0.041 0.000 0.894 370 L HN 0.163 nan 8.230 nan 0.000 0.432 371 A N -1.123 121.764 122.820 0.112 0.000 1.940 371 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 371 A C 2.393 180.067 177.584 0.151 0.000 1.176 371 A CA 1.934 54.053 52.037 0.137 0.000 0.631 371 A CB -1.231 17.834 19.000 0.108 0.000 0.814 371 A HN 0.555 nan 8.150 nan 0.000 0.446 372 c N -0.329 118.351 118.600 0.133 0.000 2.425 372 c HA -0.099 4.470 4.570 -0.002 0.000 0.277 372 c C 3.230 177.427 174.090 0.178 0.000 1.280 372 c CA 1.693 58.102 56.329 0.134 0.000 1.744 372 c CB -1.417 41.157 42.510 0.107 0.000 1.989 372 c HN 0.820 nan 8.230 nan 0.000 0.491 373 T N -0.567 114.116 114.554 0.215 0.000 2.897 373 T HA -0.260 4.089 4.350 -0.002 0.000 0.271 373 T C 1.709 176.680 174.700 0.452 0.000 1.084 373 T CA 1.695 63.983 62.100 0.312 0.000 1.123 373 T CB -0.422 68.670 68.868 0.373 0.000 0.865 373 T HN 0.513 nan 8.240 nan 0.000 0.496 374 R N 0.636 121.347 120.500 0.352 0.000 2.235 374 R HA 0.189 4.528 4.340 -0.002 0.000 0.213 374 R C 2.086 178.583 176.300 0.328 0.000 1.059 374 R CA 0.535 56.848 56.100 0.354 0.000 0.997 374 R CB -0.901 29.533 30.300 0.224 0.000 0.884 374 R HN 0.359 nan 8.270 nan 0.000 0.462 375 V N 1.090 121.145 119.914 0.235 0.000 2.343 375 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 375 V C 1.618 177.783 176.094 0.118 0.000 1.051 375 V CA 2.031 64.424 62.300 0.155 0.000 1.036 375 V CB -0.538 31.350 31.823 0.109 0.000 0.654 375 V HN 0.419 nan 8.190 nan 0.000 0.451 376 N N -1.155 117.603 118.700 0.096 0.000 2.188 376 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 376 N C 1.480 176.930 175.510 -0.099 0.000 1.018 376 N CA 1.359 54.335 53.050 -0.123 0.000 0.858 376 N CB -0.384 37.923 38.487 -0.300 0.000 0.989 376 N HN 0.584 nan 8.380 nan 0.000 0.426 377 W N 2.008 123.339 121.300 0.050 0.000 2.335 377 W HA -0.064 4.594 4.660 -0.002 0.000 0.311 377 W C 2.151 178.734 176.519 0.107 0.000 1.213 377 W CA 0.829 58.266 57.345 0.153 0.000 1.274 377 W CB -0.545 29.031 29.460 0.193 0.000 1.148 377 W HN 0.102 nan 8.180 nan 0.000 0.498 378 N N -0.056 118.842 118.700 0.330 0.000 2.120 378 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 378 N C 1.668 177.251 175.510 0.122 0.000 1.024 378 N CA 1.455 54.633 53.050 0.213 0.000 0.852 378 N CB -0.709 37.879 38.487 0.168 0.000 1.003 378 N HN 0.227 nan 8.380 nan 0.000 0.424 379 R N 0.377 120.911 120.500 0.057 0.000 2.083 379 R HA -0.059 4.280 4.340 -0.002 0.000 0.237 379 R C 2.155 178.451 176.300 -0.007 0.000 1.137 379 R CA 1.087 57.182 56.100 -0.009 0.000 0.951 379 R CB -0.426 29.821 30.300 -0.089 0.000 0.851 379 R HN 0.047 nan 8.270 nan 0.000 0.434 380 V N 0.936 120.833 119.914 -0.028 0.000 2.427 380 V HA -0.197 3.921 4.120 -0.002 0.000 0.248 380 V C 2.179 178.350 176.094 0.128 0.000 1.051 380 V CA 1.532 63.845 62.300 0.022 0.000 1.048 380 V CB -0.308 31.509 31.823 -0.010 0.000 0.666 380 V HN 0.284 nan 8.190 nan 0.000 0.456 381 I N -0.543 120.125 120.570 0.164 0.000 2.202 381 I HA -0.222 3.946 4.170 -0.002 0.000 0.242 381 I C 2.142 178.349 176.117 0.150 0.000 1.091 381 I CA 1.651 63.069 61.300 0.197 0.000 1.368 381 I CB -0.108 38.046 38.000 0.257 0.000 1.058 381 I HN 0.247 nan 8.210 nan 0.000 0.410 382 L N -0.144 121.148 121.223 0.115 0.000 2.249 382 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 382 L C 1.058 177.979 176.870 0.085 0.000 1.090 382 L CA 0.704 55.586 54.840 0.071 0.000 0.802 382 L CB -0.103 41.975 42.059 0.032 0.000 0.947 382 L HN 0.338 nan 8.230 nan 0.000 0.453 383 E N -0.802 119.458 120.200 0.100 0.000 3.956 383 E HA 0.127 4.476 4.350 -0.002 0.000 0.177 383 E C 0.851 177.517 176.600 0.110 0.000 1.028 383 E CA 0.167 56.653 56.400 0.144 0.000 1.463 383 E CB -0.012 29.759 29.700 0.117 0.000 1.145 383 E HN 0.105 nan 8.360 nan 0.000 0.423 384 G N 1.258 110.140 108.800 0.135 0.000 2.534 384 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 384 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 384 G C 1.495 176.541 174.900 0.245 0.000 1.128 384 G CA 0.065 45.263 45.100 0.164 0.000 0.784 384 G HN 0.150 nan 8.290 nan 0.000 0.542 385 R N -0.263 120.362 120.500 0.209 0.000 2.317 385 R HA 0.160 4.499 4.340 -0.002 0.000 0.208 385 R C 0.757 177.061 176.300 0.007 0.000 0.914 385 R CA -0.259 55.953 56.100 0.186 0.000 1.060 385 R CB 0.207 30.623 30.300 0.194 0.000 1.015 385 R HN 0.129 nan 8.270 nan 0.000 0.498 386 K N 2.771 123.039 120.400 -0.220 0.000 2.412 386 K HA 0.084 4.403 4.320 -0.002 0.000 0.284 386 K C -2.301 174.056 176.600 -0.405 0.000 1.046 386 K CA -1.697 54.122 56.287 -0.780 0.000 0.999 386 K CB 0.585 32.729 32.500 -0.593 0.000 0.941 386 K HN -0.209 nan 8.250 nan 0.000 0.474 387 P HA 0.021 nan 4.420 nan 0.000 0.268 387 P C 0.313 177.519 177.300 -0.155 0.000 1.204 387 P CA 0.491 63.478 63.100 -0.190 0.000 0.768 387 P CB 0.799 32.415 31.700 -0.140 0.000 0.842 388 G N 1.678 110.418 108.800 -0.101 0.000 2.184 388 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.264 388 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.264 388 G C 0.061 174.907 174.900 -0.090 0.000 0.975 388 G CA -0.114 44.936 45.100 -0.082 0.000 0.642 388 G HN 0.606 nan 8.290 nan 0.000 0.536 389 L N 2.484 123.641 121.223 -0.111 0.000 2.615 389 L HA 0.461 4.799 4.340 -0.002 0.000 0.284 389 L C 1.108 177.918 176.870 -0.100 0.000 1.237 389 L CA 1.469 56.242 54.840 -0.110 0.000 0.905 389 L CB 0.305 42.291 42.059 -0.122 0.000 1.149 389 L HN 0.617 nan 8.230 nan 0.000 0.499 390 T N 3.963 118.463 114.554 -0.090 0.000 2.912 390 T HA 0.734 5.083 4.350 -0.002 0.000 0.288 390 T C -0.273 174.377 174.700 -0.084 0.000 1.030 390 T CA -1.020 61.037 62.100 -0.071 0.000 1.020 390 T CB 1.261 70.099 68.868 -0.050 0.000 1.056 390 T HN 0.515 nan 8.240 nan 0.000 0.480 391 L N 0.886 122.079 121.223 -0.050 0.000 2.303 391 L HA 0.891 5.230 4.340 -0.002 0.000 0.266 391 L C 0.624 177.586 176.870 0.153 0.000 1.011 391 L CA -1.197 53.607 54.840 -0.061 0.000 0.818 391 L CB 2.049 43.965 42.059 -0.237 0.000 1.326 391 L HN 1.005 nan 8.230 nan 0.000 0.435 392 G N 0.240 109.111 108.800 0.118 0.000 2.658 392 G HA2 0.677 4.636 3.960 -0.002 0.000 0.292 392 G HA3 0.677 4.636 3.960 -0.002 0.000 0.292 392 G C -1.192 173.807 174.900 0.166 0.000 1.320 392 G CA -0.727 44.510 45.100 0.227 0.000 0.933 392 G HN 0.369 nan 8.290 nan 0.000 0.476 393 I N 2.112 122.803 120.570 0.202 0.000 2.421 393 I HA 0.391 4.560 4.170 -0.002 0.000 0.291 393 I C 1.407 177.598 176.117 0.124 0.000 1.089 393 I CA 1.356 62.743 61.300 0.144 0.000 1.354 393 I CB 0.408 38.498 38.000 0.150 0.000 1.413 393 I HN 1.056 nan 8.210 nan 0.000 0.513 394 G N 4.655 113.523 108.800 0.112 0.000 2.622 394 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.307 394 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.307 394 G C 0.862 175.824 174.900 0.104 0.000 1.226 394 G CA 0.335 45.501 45.100 0.110 0.000 0.997 394 G HN 0.606 nan 8.290 nan 0.000 0.551 395 c N 2.294 120.949 118.600 0.092 0.000 2.594 395 c HA 0.343 4.911 4.570 -0.002 0.000 0.265 395 c C 1.346 175.478 174.090 0.070 0.000 1.351 395 c CA 0.265 56.641 56.329 0.078 0.000 1.744 395 c CB -1.334 41.218 42.510 0.070 0.000 1.890 395 c HN 0.526 nan 8.230 nan 0.000 0.551 396 E N 1.067 121.315 120.200 0.080 0.000 2.428 396 E HA 0.051 4.400 4.350 -0.002 0.000 0.257 396 E C 0.200 176.842 176.600 0.070 0.000 1.197 396 E CA 0.285 56.730 56.400 0.076 0.000 0.974 396 E CB 0.359 30.114 29.700 0.093 0.000 0.976 396 E HN 0.263 nan 8.360 nan 0.000 0.463 397 T N 1.410 115.995 114.554 0.052 0.000 2.905 397 T HA 0.078 4.427 4.350 -0.002 0.000 0.299 397 T C 0.027 174.747 174.700 0.034 0.000 1.024 397 T CA -0.139 61.978 62.100 0.029 0.000 1.151 397 T CB 0.352 69.225 68.868 0.007 0.000 0.987 397 T HN 0.495 nan 8.240 nan 0.000 0.535 398 A N 3.010 125.840 122.820 0.017 0.000 2.491 398 A HA 0.335 4.654 4.320 -0.002 0.000 0.261 398 A C 1.008 178.566 177.584 -0.043 0.000 1.101 398 A CA -0.217 51.827 52.037 0.013 0.000 0.772 398 A CB 0.152 19.146 19.000 -0.008 0.000 1.043 398 A HN 0.899 nan 8.150 nan 0.000 0.501 399 Q N 1.984 121.741 119.800 -0.071 0.000 2.104 399 Q HA 0.263 4.602 4.340 -0.002 0.000 0.240 399 Q C -1.097 174.657 176.000 -0.411 0.000 0.743 399 Q CA 0.346 55.969 55.803 -0.301 0.000 0.920 399 Q CB 0.385 28.801 28.738 -0.536 0.000 1.198 399 Q HN 0.611 nan 8.270 nan 0.000 0.465 400 F N 2.809 122.737 119.950 -0.037 0.000 2.385 400 F HA 0.527 5.052 4.527 -0.002 0.000 0.360 400 F C -2.052 173.705 175.800 -0.073 0.000 1.122 400 F CA -2.627 55.349 58.000 -0.040 0.000 1.090 400 F CB 1.315 40.303 39.000 -0.020 0.000 1.150 400 F HN -0.090 nan 8.300 nan 0.000 0.472 401 P HA -0.002 nan 4.420 nan 0.000 0.266 401 P C 1.027 178.320 177.300 -0.011 0.000 1.215 401 P CA 0.100 63.203 63.100 0.004 0.000 0.763 401 P CB 0.750 32.446 31.700 -0.007 0.000 0.806 402 L N 7.284 128.465 121.223 -0.070 0.000 2.021 402 L HA -0.183 4.156 4.340 -0.002 0.000 0.215 402 L C -0.856 175.953 176.870 -0.103 0.000 1.074 402 L CA 2.644 57.404 54.840 -0.133 0.000 0.760 402 L CB -1.516 40.422 42.059 -0.201 0.000 0.889 402 L HN 0.381 nan 8.230 nan 0.000 0.433 403 P HA -0.217 nan 4.420 nan 0.000 0.215 403 P C 1.300 178.533 177.300 -0.112 0.000 1.157 403 P CA 1.379 64.483 63.100 0.007 0.000 0.868 403 P CB -0.027 31.695 31.700 0.037 0.000 0.788 404 Q N -0.148 119.607 119.800 -0.074 0.000 2.119 404 Q HA -0.091 4.248 4.340 -0.002 0.000 0.201 404 Q C 1.874 177.801 176.000 -0.122 0.000 0.972 404 Q CA 1.371 57.130 55.803 -0.074 0.000 0.847 404 Q CB -1.215 27.516 28.738 -0.011 0.000 0.903 404 Q HN -0.028 nan 8.270 nan 0.000 0.433 405 V N 0.092 119.936 119.914 -0.116 0.000 2.287 405 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 405 V C 2.214 178.128 176.094 -0.300 0.000 1.053 405 V CA 1.966 64.189 62.300 -0.128 0.000 1.027 405 V CB -1.457 30.361 31.823 -0.010 0.000 0.646 405 V HN 0.605 nan 8.190 nan 0.000 0.447 406 G N -0.463 107.986 108.800 -0.584 0.000 2.476 406 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 406 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 406 G C 1.691 176.170 174.900 -0.702 0.000 1.164 406 G CA 1.119 45.444 45.100 -1.291 0.000 0.768 406 G HN 0.475 nan 8.290 nan 0.000 0.560 407 K N 0.046 120.163 120.400 -0.471 0.000 2.057 407 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 407 K C 2.211 178.751 176.600 -0.100 0.000 1.050 407 K CA 1.182 57.367 56.287 -0.170 0.000 0.935 407 K CB -0.076 32.362 32.500 -0.103 0.000 0.715 407 K HN 0.139 nan 8.250 nan 0.000 0.439 408 D N 1.000 121.312 120.400 -0.146 0.000 2.104 408 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 408 D C 1.832 178.022 176.300 -0.184 0.000 0.994 408 D CA 0.906 54.831 54.000 -0.125 0.000 0.830 408 D CB -0.234 40.491 40.800 -0.124 0.000 0.959 408 D HN 0.028 nan 8.370 nan 0.000 0.452 409 L N -0.141 120.901 121.223 -0.303 0.000 2.042 409 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 409 L C 2.006 178.604 176.870 -0.453 0.000 1.076 409 L CA 1.560 56.085 54.840 -0.524 0.000 0.749 409 L CB -0.794 40.879 42.059 -0.644 0.000 0.893 409 L HN -0.086 nan 8.230 nan 0.000 0.432 410 F N -0.508 119.278 119.950 -0.274 0.000 2.502 410 F HA -0.033 4.492 4.527 -0.002 0.000 0.298 410 F C 2.629 178.379 175.800 -0.083 0.000 1.111 410 F CA 0.982 58.904 58.000 -0.131 0.000 1.445 410 F CB -0.272 38.694 39.000 -0.057 0.000 1.081 410 F HN 0.057 nan 8.300 nan 0.000 0.558 411 R N 0.430 120.947 120.500 0.029 0.000 2.066 411 R HA -0.146 4.192 4.340 -0.002 0.000 0.232 411 R C 1.749 178.052 176.300 0.006 0.000 1.131 411 R CA 1.908 58.023 56.100 0.024 0.000 0.955 411 R CB -0.232 30.071 30.300 0.005 0.000 0.851 411 R HN 0.121 nan 8.270 nan 0.000 0.432 412 D N 0.371 120.743 120.400 -0.046 0.000 2.117 412 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 412 D C 1.921 178.210 176.300 -0.019 0.000 0.982 412 D CA 0.928 54.933 54.000 0.008 0.000 0.828 412 D CB -0.174 40.681 40.800 0.092 0.000 0.967 412 D HN 0.243 nan 8.370 nan 0.000 0.464 413 L N 0.386 121.500 121.223 -0.181 0.000 2.127 413 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 413 L C 2.344 179.198 176.870 -0.028 0.000 1.089 413 L CA 1.049 55.781 54.840 -0.179 0.000 0.757 413 L CB -0.304 41.491 42.059 -0.441 0.000 0.899 413 L HN 0.028 nan 8.230 nan 0.000 0.434 414 K N 0.430 120.846 120.400 0.027 0.000 2.103 414 K HA -0.113 4.205 4.320 -0.002 0.000 0.204 414 K C 2.218 178.853 176.600 0.059 0.000 1.052 414 K CA 0.874 57.211 56.287 0.083 0.000 0.945 414 K CB 0.066 32.633 32.500 0.111 0.000 0.722 414 K HN 0.085 nan 8.250 nan 0.000 0.443 415 R N 0.010 120.538 120.500 0.047 0.000 2.081 415 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 415 R C 2.179 178.497 176.300 0.030 0.000 1.131 415 R CA 1.487 57.613 56.100 0.042 0.000 0.960 415 R CB -0.398 29.934 30.300 0.052 0.000 0.856 415 R HN 0.037 nan 8.270 nan 0.000 0.436 416 V N 1.025 120.958 119.914 0.031 0.000 2.287 416 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 416 V C 2.454 178.513 176.094 -0.057 0.000 1.053 416 V CA 2.038 64.337 62.300 -0.002 0.000 1.027 416 V CB -0.806 31.018 31.823 0.001 0.000 0.646 416 V HN 0.425 nan 8.190 nan 0.000 0.447 417 A N -0.981 121.820 122.820 -0.032 0.000 1.940 417 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 417 A C 2.184 179.787 177.584 0.031 0.000 1.176 417 A CA 2.144 54.175 52.037 -0.010 0.000 0.631 417 A CB -0.542 18.529 19.000 0.118 0.000 0.814 417 A HN 0.607 nan 8.150 nan 0.000 0.446 418 Q N -1.032 118.790 119.800 0.037 0.000 2.045 418 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 418 Q C 2.281 178.290 176.000 0.016 0.000 0.991 418 Q CA 2.395 58.220 55.803 0.038 0.000 0.851 418 Q CB -0.418 28.337 28.738 0.029 0.000 0.911 418 Q HN 0.677 nan 8.270 nan 0.000 0.418 419 T N 0.853 115.399 114.554 -0.013 0.000 2.652 419 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 419 T C 1.744 176.421 174.700 -0.038 0.000 1.039 419 T CA 1.091 63.171 62.100 -0.033 0.000 1.153 419 T CB -0.277 68.564 68.868 -0.045 0.000 0.863 419 T HN 0.185 nan 8.240 nan 0.000 0.428 420 L N 0.674 121.846 121.223 -0.084 0.000 2.131 420 L HA -0.108 4.230 4.340 -0.002 0.000 0.210 420 L C 2.416 179.321 176.870 0.059 0.000 1.092 420 L CA 1.089 55.864 54.840 -0.108 0.000 0.759 420 L CB -0.403 41.372 42.059 -0.472 0.000 0.903 420 L HN 0.186 nan 8.230 nan 0.000 0.435 421 D N -0.785 119.681 120.400 0.109 0.000 2.178 421 D HA -0.136 4.503 4.640 -0.002 0.000 0.202 421 D C 2.379 178.731 176.300 0.087 0.000 0.974 421 D CA 1.524 55.620 54.000 0.159 0.000 0.841 421 D CB 0.004 40.898 40.800 0.156 0.000 0.953 421 D HN 0.332 nan 8.370 nan 0.000 0.478 422 S N 0.842 116.572 115.700 0.049 0.000 2.382 422 S HA -0.164 4.305 4.470 -0.002 0.000 0.228 422 S C 2.265 176.879 174.600 0.024 0.000 1.027 422 S CA 1.136 59.352 58.200 0.026 0.000 0.991 422 S CB -0.708 62.494 63.200 0.003 0.000 0.823 422 S HN 0.534 nan 8.310 nan 0.000 0.469 423 I N -0.701 119.885 120.570 0.026 0.000 2.585 423 I HA 0.115 4.283 4.170 -0.002 0.000 0.254 423 I C 1.781 177.925 176.117 0.045 0.000 1.129 423 I CA 0.946 62.260 61.300 0.025 0.000 1.455 423 I CB -0.436 37.571 38.000 0.012 0.000 1.111 423 I HN 0.084 nan 8.210 nan 0.000 0.433 424 N N 1.834 120.580 118.700 0.076 0.000 2.446 424 N HA 0.118 4.857 4.740 -0.002 0.000 0.179 424 N C 0.909 176.461 175.510 0.070 0.000 1.054 424 N CA 1.123 54.227 53.050 0.091 0.000 0.905 424 N CB 0.186 38.766 38.487 0.155 0.000 0.973 424 N HN 0.623 nan 8.380 nan 0.000 0.448 425 G N -0.074 108.765 108.800 0.064 0.000 2.728 425 G HA2 0.220 4.179 3.960 -0.002 0.000 0.686 425 G HA3 0.220 4.179 3.960 -0.002 0.000 0.686 425 G C 0.214 175.148 174.900 0.057 0.000 1.337 425 G CA -0.160 44.970 45.100 0.050 0.000 0.861 425 G HN 0.663 nan 8.290 nan 0.000 0.597 426 G N 0.317 109.146 108.800 0.048 0.000 2.615 426 G HA2 0.193 4.152 3.960 -0.002 0.000 0.218 426 G HA3 0.193 4.152 3.960 -0.002 0.000 0.218 426 G C 0.102 175.039 174.900 0.062 0.000 1.339 426 G CA 0.796 45.923 45.100 0.046 0.000 0.884 426 G HN 1.696 nan 8.290 nan 0.000 0.559 427 E N -0.241 119.994 120.200 0.057 0.000 2.921 427 E HA 0.467 4.816 4.350 -0.002 0.000 0.203 427 E C 1.666 178.309 176.600 0.071 0.000 0.975 427 E CA 0.427 56.870 56.400 0.072 0.000 1.225 427 E CB 0.712 30.445 29.700 0.056 0.000 1.048 427 E HN 0.838 nan 8.360 nan 0.000 0.477 428 A N 0.143 122.987 122.820 0.041 0.000 1.930 428 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 428 A C 1.523 179.099 177.584 -0.014 0.000 1.175 428 A CA 1.200 53.220 52.037 -0.028 0.000 0.627 428 A CB -0.401 18.523 19.000 -0.126 0.000 0.815 428 A HN 0.254 nan 8.150 nan 0.000 0.443 429 Y N -0.249 120.095 120.300 0.074 0.000 2.220 429 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 429 Y C 2.739 178.701 175.900 0.104 0.000 1.129 429 Y CA 1.778 59.932 58.100 0.090 0.000 1.161 429 Y CB -0.535 37.972 38.460 0.079 0.000 0.997 429 Y HN 0.379 nan 8.280 nan 0.000 0.522 430 Q N -0.120 119.829 119.800 0.249 0.000 2.096 430 Q HA -0.257 4.081 4.340 -0.002 0.000 0.204 430 Q C 2.194 178.282 176.000 0.146 0.000 0.982 430 Q CA 1.919 57.827 55.803 0.174 0.000 0.850 430 Q CB -0.122 28.692 28.738 0.126 0.000 0.901 430 Q HN 0.168 nan 8.270 nan 0.000 0.422 431 K N 0.006 120.476 120.400 0.116 0.000 2.057 431 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 431 K C 1.750 178.412 176.600 0.103 0.000 1.049 431 K CA 1.108 57.446 56.287 0.086 0.000 0.931 431 K CB -0.382 32.152 32.500 0.056 0.000 0.714 431 K HN 0.025 nan 8.250 nan 0.000 0.440 432 V N 0.010 120.006 119.914 0.138 0.000 2.407 432 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 432 V C 2.381 178.618 176.094 0.239 0.000 1.055 432 V CA 1.820 64.227 62.300 0.178 0.000 1.049 432 V CB -0.415 31.537 31.823 0.214 0.000 0.662 432 V HN 0.513 nan 8.190 nan 0.000 0.455 433 C N -0.124 119.349 119.300 0.287 0.000 2.432 433 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 433 C C 2.524 177.611 174.990 0.162 0.000 1.249 433 C CA 1.048 60.292 59.018 0.377 0.000 1.725 433 C CB -1.038 26.912 27.740 0.350 0.000 2.028 433 C HN 0.605 nan 8.230 nan 0.000 0.477 434 D N 0.455 120.919 120.400 0.108 0.000 2.123 434 D HA -0.120 4.519 4.640 -0.002 0.000 0.196 434 D C 2.106 178.394 176.300 -0.021 0.000 0.992 434 D CA 1.267 55.288 54.000 0.035 0.000 0.833 434 D CB -0.442 40.383 40.800 0.042 0.000 0.954 434 D HN 0.634 nan 8.370 nan 0.000 0.455 435 E N -0.026 120.172 120.200 -0.005 0.000 2.047 435 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 435 E C 2.365 178.887 176.600 -0.129 0.000 0.987 435 E CA 0.459 56.835 56.400 -0.039 0.000 0.799 435 E CB -0.041 29.664 29.700 0.008 0.000 0.752 435 E HN 0.245 nan 8.360 nan 0.000 0.449 436 L N 0.543 121.665 121.223 -0.167 0.000 2.109 436 L HA -0.094 4.244 4.340 -0.002 0.000 0.207 436 L C 2.546 179.030 176.870 -0.643 0.000 1.086 436 L CA 0.289 54.900 54.840 -0.381 0.000 0.760 436 L CB -0.269 41.624 42.059 -0.276 0.000 0.910 436 L HN 0.066 nan 8.230 nan 0.000 0.437 437 V N 0.358 119.853 119.914 -0.699 0.000 2.407 437 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 437 V C 2.657 178.637 176.094 -0.188 0.000 1.055 437 V CA 1.784 63.765 62.300 -0.531 0.000 1.049 437 V CB -0.166 31.444 31.823 -0.355 0.000 0.662 437 V HN 0.448 nan 8.190 nan 0.000 0.455 438 A N -1.356 121.351 122.820 -0.188 0.000 2.024 438 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 438 A C 2.217 179.708 177.584 -0.155 0.000 1.164 438 A CA 2.073 54.037 52.037 -0.122 0.000 0.643 438 A CB -1.172 17.768 19.000 -0.101 0.000 0.806 438 A HN 0.677 nan 8.150 nan 0.000 0.451 439 C N -1.710 117.420 119.300 -0.284 0.000 2.437 439 C HA 0.015 4.474 4.460 -0.002 0.000 0.283 439 C C 2.174 176.961 174.990 -0.337 0.000 1.424 439 C CA 0.364 59.159 59.018 -0.372 0.000 1.782 439 C CB -1.828 25.557 27.740 -0.591 0.000 1.833 439 C HN 0.635 nan 8.230 nan 0.000 0.532 440 F N 1.224 121.143 119.950 -0.050 0.000 2.234 440 F HA -0.040 4.486 4.527 -0.002 0.000 0.296 440 F C 2.211 177.996 175.800 -0.024 0.000 1.089 440 F CA 1.272 59.259 58.000 -0.021 0.000 1.343 440 F CB -0.638 38.291 39.000 -0.119 0.000 1.040 440 F HN 0.276 nan 8.300 nan 0.000 0.498 441 D N -0.648 119.802 120.400 0.084 0.000 2.269 441 D HA -0.108 4.531 4.640 -0.002 0.000 0.208 441 D C 0.327 176.636 176.300 0.015 0.000 0.963 441 D CA 1.010 55.032 54.000 0.038 0.000 0.864 441 D CB -0.142 40.664 40.800 0.011 0.000 0.936 441 D HN 0.134 nan 8.370 nan 0.000 0.505 442 N N -0.409 118.284 118.700 -0.012 0.000 2.653 442 N HA 0.141 4.880 4.740 -0.002 0.000 0.261 442 N C -2.324 173.146 175.510 -0.067 0.000 1.216 442 N CA -1.588 51.444 53.050 -0.030 0.000 0.784 442 N CB 1.829 40.291 38.487 -0.041 0.000 1.327 442 N HN -0.308 nan 8.380 nan 0.000 0.539 443 P HA -0.059 nan 4.420 nan 0.000 0.221 443 P C 0.450 177.680 177.300 -0.115 0.000 1.145 443 P CA 0.906 63.944 63.100 -0.103 0.000 0.795 443 P CB 0.402 32.103 31.700 0.001 0.000 0.775 444 D N -1.132 119.234 120.400 -0.057 0.000 2.378 444 D HA -0.038 4.601 4.640 -0.002 0.000 0.222 444 D C 1.654 177.912 176.300 -0.069 0.000 0.980 444 D CA 0.661 54.635 54.000 -0.044 0.000 0.907 444 D CB -0.154 40.635 40.800 -0.020 0.000 0.899 444 D HN 0.263 nan 8.370 nan 0.000 0.527 445 L N 0.541 121.702 121.223 -0.103 0.000 2.446 445 L HA -0.000 4.339 4.340 -0.002 0.000 0.219 445 L C 1.271 178.075 176.870 -0.110 0.000 1.116 445 L CA 0.239 55.012 54.840 -0.111 0.000 0.844 445 L CB -0.066 41.914 42.059 -0.130 0.000 0.970 445 L HN 0.024 nan 8.230 nan 0.000 0.457 446 T N -3.690 110.760 114.554 -0.174 0.000 2.860 446 T HA 0.011 4.360 4.350 -0.002 0.000 0.299 446 T C 1.142 175.911 174.700 0.115 0.000 1.045 446 T CA -0.486 61.501 62.100 -0.189 0.000 1.071 446 T CB 0.636 69.228 68.868 -0.460 0.000 0.985 446 T HN -0.104 nan 8.240 nan 0.000 0.537 447 F N 1.404 121.324 119.950 -0.050 0.000 2.091 447 F HA -0.119 4.407 4.527 -0.002 0.000 0.299 447 F C 3.078 178.966 175.800 0.148 0.000 1.103 447 F CA 1.496 59.606 58.000 0.185 0.000 1.228 447 F CB -1.578 37.582 39.000 0.266 0.000 0.984 447 F HN 0.811 nan 8.300 nan 0.000 0.477 448 S N 0.108 115.953 115.700 0.240 0.000 2.368 448 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 448 S C 2.289 176.940 174.600 0.086 0.000 1.029 448 S CA 0.863 59.142 58.200 0.131 0.000 0.988 448 S CB -1.071 62.170 63.200 0.069 0.000 0.838 448 S HN 0.250 nan 8.310 nan 0.000 0.462 449 A N 2.581 125.428 122.820 0.046 0.000 1.883 449 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 449 A C 2.408 180.018 177.584 0.043 0.000 1.186 449 A CA 1.569 53.622 52.037 0.027 0.000 0.624 449 A CB -0.695 18.301 19.000 -0.006 0.000 0.822 449 A HN 0.582 nan 8.150 nan 0.000 0.444 450 R N -1.298 119.248 120.500 0.077 0.000 2.073 450 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 450 R C 1.989 178.396 176.300 0.179 0.000 1.134 450 R CA 1.567 57.724 56.100 0.095 0.000 0.952 450 R CB -0.445 29.866 30.300 0.019 0.000 0.850 450 R HN 0.523 nan 8.270 nan 0.000 0.433 451 I N 0.437 121.142 120.570 0.225 0.000 2.617 451 I HA -0.135 4.033 4.170 -0.002 0.000 0.256 451 I C 1.760 177.900 176.117 0.039 0.000 1.167 451 I CA 0.735 62.111 61.300 0.126 0.000 1.469 451 I CB -0.020 37.975 38.000 -0.008 0.000 1.098 451 I HN 0.081 nan 8.210 nan 0.000 0.436 452 L N 0.535 121.773 121.223 0.024 0.000 2.056 452 L HA -0.116 4.222 4.340 -0.002 0.000 0.207 452 L C 2.546 179.367 176.870 -0.083 0.000 1.078 452 L CA 1.703 56.516 54.840 -0.045 0.000 0.749 452 L CB -0.804 41.227 42.059 -0.046 0.000 0.901 452 L HN 0.133 nan 8.230 nan 0.000 0.433 453 R N -0.941 119.535 120.500 -0.040 0.000 2.105 453 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 453 R C 2.524 178.802 176.300 -0.037 0.000 1.135 453 R CA 1.574 57.646 56.100 -0.047 0.000 0.967 453 R CB -0.608 29.681 30.300 -0.018 0.000 0.861 453 R HN 0.542 nan 8.270 nan 0.000 0.442 454 S N 0.103 115.805 115.700 0.004 0.000 2.387 454 S HA -0.085 4.384 4.470 -0.002 0.000 0.226 454 S C 1.938 176.534 174.600 -0.008 0.000 1.026 454 S CA 0.839 59.052 58.200 0.022 0.000 0.972 454 S CB 0.082 63.344 63.200 0.104 0.000 0.814 454 S HN 0.181 nan 8.310 nan 0.000 0.477 455 M N 0.779 120.361 119.600 -0.031 0.000 2.123 455 M HA 0.085 4.563 4.480 -0.002 0.000 0.263 455 M C 2.022 178.266 176.300 -0.093 0.000 1.069 455 M CA 1.264 56.534 55.300 -0.051 0.000 1.133 455 M CB -0.360 32.206 32.600 -0.058 0.000 1.356 455 M HN 0.328 nan 8.290 nan 0.000 0.415 456 I N 0.107 120.575 120.570 -0.171 0.000 2.145 456 I HA -0.387 3.782 4.170 -0.002 0.000 0.244 456 I C 2.225 178.279 176.117 -0.105 0.000 1.075 456 I CA 1.677 62.849 61.300 -0.214 0.000 1.332 456 I CB -0.886 36.940 38.000 -0.290 0.000 1.033 456 I HN 0.448 nan 8.210 nan 0.000 0.410 457 D N 0.547 120.902 120.400 -0.074 0.000 2.123 457 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 457 D C 1.696 177.981 176.300 -0.025 0.000 0.976 457 D CA 2.124 56.098 54.000 -0.043 0.000 0.831 457 D CB 0.336 41.114 40.800 -0.036 0.000 0.974 457 D HN 0.423 nan 8.370 nan 0.000 0.469 458 T N -3.087 111.456 114.554 -0.017 0.000 3.111 458 T HA 0.474 4.823 4.350 -0.002 0.000 0.284 458 T C 0.824 175.536 174.700 0.020 0.000 0.983 458 T CA 0.364 62.467 62.100 0.005 0.000 0.900 458 T CB 1.070 69.943 68.868 0.008 0.000 1.132 458 T HN 0.302 nan 8.240 nan 0.000 0.531 459 G N 1.570 110.371 108.800 0.002 0.000 2.814 459 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.677 459 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.677 459 G C 0.483 175.397 174.900 0.023 0.000 1.429 459 G CA -0.346 44.758 45.100 0.006 0.000 0.868 459 G HN 0.336 nan 8.290 nan 0.000 0.553 460 I N 1.319 121.903 120.570 0.024 0.000 2.208 460 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 460 I C 3.010 179.227 176.117 0.165 0.000 1.097 460 I CA 2.177 63.516 61.300 0.065 0.000 1.363 460 I CB -0.641 37.400 38.000 0.067 0.000 1.051 460 I HN 0.753 nan 8.210 nan 0.000 0.413 461 G N 0.507 109.371 108.800 0.108 0.000 2.433 461 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 461 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 461 G C 1.718 176.854 174.900 0.393 0.000 1.186 461 G CA 0.852 46.081 45.100 0.214 0.000 0.779 461 G HN 0.491 nan 8.290 nan 0.000 0.543 462 G N 0.098 109.027 108.800 0.216 0.000 2.446 462 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 462 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 462 G C 1.863 176.820 174.900 0.097 0.000 1.168 462 G CA 1.810 47.004 45.100 0.156 0.000 0.771 462 G HN 0.390 nan 8.290 nan 0.000 0.551 463 T N 0.868 115.464 114.554 0.071 0.000 2.777 463 T HA -0.010 4.339 4.350 -0.002 0.000 0.266 463 T C 2.491 177.212 174.700 0.034 0.000 1.040 463 T CA 1.440 63.581 62.100 0.068 0.000 1.141 463 T CB -0.575 68.329 68.868 0.061 0.000 0.868 463 T HN 0.358 nan 8.240 nan 0.000 0.444 464 G N 1.836 110.546 108.800 -0.149 0.000 2.459 464 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.217 464 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.217 464 G C 1.605 176.277 174.900 -0.379 0.000 1.183 464 G CA 0.730 45.406 45.100 -0.706 0.000 0.776 464 G HN 0.424 nan 8.290 nan 0.000 0.552 465 K N 0.613 121.043 120.400 0.051 0.000 2.063 465 K HA -0.005 4.314 4.320 -0.002 0.000 0.208 465 K C 2.964 179.580 176.600 0.027 0.000 1.048 465 K CA 1.074 57.467 56.287 0.177 0.000 0.928 465 K CB -0.257 32.380 32.500 0.229 0.000 0.713 465 K HN 0.279 nan 8.250 nan 0.000 0.442 466 A N 0.957 123.763 122.820 -0.023 0.000 1.877 466 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 466 A C 1.991 179.437 177.584 -0.230 0.000 1.186 466 A CA 1.232 53.195 52.037 -0.123 0.000 0.620 466 A CB -0.724 18.177 19.000 -0.165 0.000 0.822 466 A HN 0.176 nan 8.150 nan 0.000 0.443 467 F N 0.234 119.988 119.950 -0.327 0.000 2.102 467 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 467 F C 2.828 178.290 175.800 -0.564 0.000 1.105 467 F CA 1.236 58.899 58.000 -0.562 0.000 1.239 467 F CB -0.465 38.212 39.000 -0.537 0.000 0.991 467 F HN 0.263 nan 8.300 nan 0.000 0.474 468 A N -0.211 122.552 122.820 -0.095 0.000 1.883 468 A HA -0.284 4.034 4.320 -0.002 0.000 0.217 468 A C 2.046 179.649 177.584 0.031 0.000 1.186 468 A CA 2.055 54.108 52.037 0.027 0.000 0.624 468 A CB -0.899 18.160 19.000 0.098 0.000 0.822 468 A HN 0.388 nan 8.150 nan 0.000 0.444 469 E N 0.378 120.567 120.200 -0.018 0.000 2.058 469 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 469 E C 1.968 178.543 176.600 -0.042 0.000 0.997 469 E CA 1.946 58.335 56.400 -0.018 0.000 0.801 469 E CB -0.547 29.133 29.700 -0.034 0.000 0.746 469 E HN 0.456 nan 8.360 nan 0.000 0.450 470 A N -0.539 122.203 122.820 -0.130 0.000 1.930 470 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 470 A C 2.028 179.616 177.584 0.008 0.000 1.175 470 A CA 1.480 53.441 52.037 -0.126 0.000 0.627 470 A CB -0.892 17.952 19.000 -0.260 0.000 0.815 470 A HN 0.423 nan 8.150 nan 0.000 0.443 471 Y N -0.071 120.239 120.300 0.018 0.000 2.263 471 Y HA -0.108 4.441 4.550 -0.002 0.000 0.292 471 Y C 2.461 178.373 175.900 0.020 0.000 1.130 471 Y CA 0.870 58.983 58.100 0.023 0.000 1.179 471 Y CB -0.747 37.736 38.460 0.038 0.000 0.998 471 Y HN 0.438 nan 8.280 nan 0.000 0.532 472 R N 0.609 121.213 120.500 0.174 0.000 2.080 472 R HA -0.194 4.145 4.340 -0.002 0.000 0.236 472 R C 1.743 178.082 176.300 0.065 0.000 1.137 472 R CA 1.985 58.147 56.100 0.104 0.000 0.943 472 R CB -0.257 30.087 30.300 0.074 0.000 0.846 472 R HN 0.235 nan 8.270 nan 0.000 0.431 473 N N 1.108 119.837 118.700 0.050 0.000 2.142 473 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 473 N C 1.858 177.386 175.510 0.030 0.000 1.023 473 N CA 1.081 54.146 53.050 0.025 0.000 0.852 473 N CB -0.410 38.082 38.487 0.008 0.000 0.998 473 N HN 0.253 nan 8.380 nan 0.000 0.424 474 L N 0.805 122.062 121.223 0.057 0.000 1.971 474 L HA -0.173 4.166 4.340 -0.002 0.000 0.215 474 L C 2.076 178.964 176.870 0.031 0.000 1.072 474 L CA 1.403 56.276 54.840 0.056 0.000 0.758 474 L CB -0.375 41.752 42.059 0.113 0.000 0.889 474 L HN 0.163 nan 8.230 nan 0.000 0.433 475 L N -0.863 120.384 121.223 0.039 0.000 2.056 475 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 475 L C 2.766 179.634 176.870 -0.004 0.000 1.078 475 L CA 1.077 55.923 54.840 0.011 0.000 0.749 475 L CB -0.466 41.608 42.059 0.024 0.000 0.901 475 L HN 0.243 nan 8.230 nan 0.000 0.433 476 R N -0.297 120.203 120.500 -0.001 0.000 2.127 476 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 476 R C 1.961 178.248 176.300 -0.022 0.000 1.134 476 R CA 0.991 57.078 56.100 -0.022 0.000 0.975 476 R CB -0.170 30.118 30.300 -0.020 0.000 0.865 476 R HN 0.317 nan 8.270 nan 0.000 0.447 477 E N 0.697 120.891 120.200 -0.011 0.000 2.385 477 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 477 E C -0.113 176.480 176.600 -0.011 0.000 1.013 477 E CA 0.358 56.752 56.400 -0.010 0.000 0.866 477 E CB 0.254 29.951 29.700 -0.006 0.000 0.832 477 E HN 0.383 nan 8.360 nan 0.000 0.500 478 E N 1.907 122.100 120.200 -0.012 0.000 2.289 478 E HA 0.154 4.502 4.350 -0.002 0.000 0.278 478 E C -2.359 174.233 176.600 -0.013 0.000 1.032 478 E CA -1.934 54.457 56.400 -0.014 0.000 0.854 478 E CB 0.901 30.588 29.700 -0.021 0.000 1.046 478 E HN -0.065 nan 8.360 nan 0.000 0.409 479 P HA 0.054 nan 4.420 nan 0.000 0.275 479 P C -0.438 176.858 177.300 -0.006 0.000 1.227 479 P CA -0.181 62.916 63.100 -0.003 0.000 0.781 479 P CB 0.520 32.219 31.700 -0.002 0.000 0.906 480 L N 2.503 123.731 121.223 0.008 0.000 2.514 480 L HA -0.018 4.321 4.340 -0.002 0.000 0.280 480 L C 1.418 178.278 176.870 -0.017 0.000 1.223 480 L CA 0.836 55.681 54.840 0.007 0.000 0.864 480 L CB -0.011 42.079 42.059 0.052 0.000 1.118 480 L HN 0.550 nan 8.230 nan 0.000 0.494 481 E N 1.724 121.893 120.200 -0.051 0.000 2.414 481 E HA 0.140 4.489 4.350 -0.002 0.000 0.208 481 E C 1.276 177.836 176.600 -0.066 0.000 0.820 481 E CA 0.260 56.629 56.400 -0.051 0.000 1.143 481 E CB 0.754 30.421 29.700 -0.056 0.000 1.150 481 E HN 0.628 nan 8.360 nan 0.000 0.540 482 I N 0.239 120.736 120.570 -0.123 0.000 3.739 482 I HA 0.097 4.265 4.170 -0.002 0.000 0.272 482 I C 0.433 176.442 176.117 -0.181 0.000 1.167 482 I CA -0.014 61.201 61.300 -0.141 0.000 1.386 482 I CB 0.699 38.562 38.000 -0.227 0.000 1.490 482 I HN -0.116 nan 8.210 nan 0.000 0.452 483 L N 2.399 123.437 121.223 -0.308 0.000 2.395 483 L HA 0.339 4.678 4.340 -0.002 0.000 0.269 483 L C -0.137 176.669 176.870 -0.107 0.000 1.133 483 L CA -0.199 54.438 54.840 -0.338 0.000 0.812 483 L CB 0.645 42.296 42.059 -0.681 0.000 1.125 483 L HN 0.208 nan 8.230 nan 0.000 0.452 484 R N 0.936 121.399 120.500 -0.061 0.000 2.828 484 R HA 0.284 4.623 4.340 -0.002 0.000 0.264 484 R C 0.523 176.906 176.300 0.138 0.000 1.022 484 R CA -0.875 55.253 56.100 0.047 0.000 1.021 484 R CB 1.393 31.712 30.300 0.032 0.000 1.163 484 R HN 0.569 nan 8.270 nan 0.000 0.494 485 E N 1.418 121.727 120.200 0.181 0.000 2.065 485 E HA -0.319 4.030 4.350 -0.002 0.000 0.201 485 E C 0.783 177.485 176.600 0.170 0.000 1.016 485 E CA 2.013 58.546 56.400 0.222 0.000 0.818 485 E CB 0.116 29.941 29.700 0.208 0.000 0.749 485 E HN 0.648 nan 8.360 nan 0.000 0.453 486 E N 0.997 121.267 120.200 0.116 0.000 2.172 486 E HA -0.258 4.091 4.350 -0.002 0.000 0.213 486 E C 1.790 178.437 176.600 0.079 0.000 1.051 486 E CA 2.003 58.454 56.400 0.086 0.000 0.860 486 E CB -0.269 29.466 29.700 0.059 0.000 0.755 486 E HN 0.430 nan 8.360 nan 0.000 0.462 487 D N -0.937 119.496 120.400 0.054 0.000 2.117 487 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 487 D C 1.899 178.228 176.300 0.049 0.000 0.987 487 D CA 0.892 54.909 54.000 0.029 0.000 0.829 487 D CB -0.317 40.440 40.800 -0.072 0.000 0.961 487 D HN 0.187 nan 8.370 nan 0.000 0.460 488 F N 1.109 121.055 119.950 -0.006 0.000 2.146 488 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 488 F C 2.536 178.326 175.800 -0.016 0.000 1.096 488 F CA 0.764 58.715 58.000 -0.083 0.000 1.275 488 F CB -0.704 37.816 39.000 -0.799 0.000 1.008 488 F HN -0.133 nan 8.300 nan 0.000 0.480 489 V N -2.135 117.895 119.914 0.192 0.000 2.626 489 V HA -0.068 4.050 4.120 -0.002 0.000 0.252 489 V C 2.179 178.335 176.094 0.103 0.000 1.067 489 V CA 1.405 63.801 62.300 0.160 0.000 1.081 489 V CB -1.529 30.379 31.823 0.142 0.000 0.686 489 V HN 0.204 nan 8.190 nan 0.000 0.468 490 A N 0.590 123.454 122.820 0.073 0.000 1.874 490 A HA -0.091 4.227 4.320 -0.002 0.000 0.214 490 A C 2.179 179.747 177.584 -0.026 0.000 1.189 490 A CA 1.534 53.586 52.037 0.025 0.000 0.615 490 A CB -0.585 18.427 19.000 0.020 0.000 0.830 490 A HN 0.553 nan 8.150 nan 0.000 0.443 491 E N 0.239 120.400 120.200 -0.066 0.000 2.268 491 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 491 E C 2.049 178.561 176.600 -0.147 0.000 0.995 491 E CA 1.011 57.255 56.400 -0.260 0.000 0.836 491 E CB -0.306 29.061 29.700 -0.557 0.000 0.763 491 E HN 0.520 nan 8.360 nan 0.000 0.491 492 R N 0.335 120.866 120.500 0.052 0.000 2.075 492 R HA -0.122 4.216 4.340 -0.002 0.000 0.232 492 R C 1.804 178.142 176.300 0.065 0.000 1.126 492 R CA 1.690 57.870 56.100 0.133 0.000 0.963 492 R CB -0.035 30.373 30.300 0.179 0.000 0.858 492 R HN 0.278 nan 8.270 nan 0.000 0.435 493 E N -0.037 120.182 120.200 0.032 0.000 2.028 493 E HA -0.099 4.249 4.350 -0.002 0.000 0.190 493 E C 2.033 178.627 176.600 -0.010 0.000 0.984 493 E CA 1.002 57.413 56.400 0.017 0.000 0.800 493 E CB -0.164 29.546 29.700 0.016 0.000 0.758 493 E HN 0.381 nan 8.360 nan 0.000 0.448 494 A N 1.733 124.528 122.820 -0.043 0.000 1.908 494 A HA -0.238 4.080 4.320 -0.002 0.000 0.218 494 A C 2.374 179.914 177.584 -0.073 0.000 1.181 494 A CA 2.146 54.142 52.037 -0.068 0.000 0.627 494 A CB -0.814 18.121 19.000 -0.109 0.000 0.818 494 A HN 0.331 nan 8.150 nan 0.000 0.445 495 S N -0.454 115.193 115.700 -0.088 0.000 2.402 495 S HA -0.153 4.316 4.470 -0.002 0.000 0.229 495 S C 1.587 176.192 174.600 0.008 0.000 1.021 495 S CA 1.349 59.516 58.200 -0.055 0.000 0.974 495 S CB -0.331 62.852 63.200 -0.029 0.000 0.800 495 S HN 0.539 nan 8.310 nan 0.000 0.484 496 E N 1.867 122.079 120.200 0.020 0.000 2.106 496 E HA -0.029 4.319 4.350 -0.002 0.000 0.192 496 E C 2.332 178.939 176.600 0.012 0.000 0.984 496 E CA 0.898 57.316 56.400 0.030 0.000 0.806 496 E CB -0.296 29.426 29.700 0.035 0.000 0.750 496 E HN 0.674 nan 8.360 nan 0.000 0.458 497 R N 0.417 120.916 120.500 -0.001 0.000 2.073 497 R HA 0.048 4.387 4.340 -0.002 0.000 0.229 497 R C 2.516 178.810 176.300 -0.010 0.000 1.120 497 R CA 0.759 56.855 56.100 -0.006 0.000 0.967 497 R CB -0.185 30.108 30.300 -0.012 0.000 0.862 497 R HN 0.047 nan 8.270 nan 0.000 0.436 498 R N 0.788 121.279 120.500 -0.017 0.000 2.091 498 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 498 R C 2.403 178.696 176.300 -0.012 0.000 1.136 498 R CA 1.711 57.799 56.100 -0.020 0.000 0.959 498 R CB -0.279 30.002 30.300 -0.031 0.000 0.856 498 R HN 0.355 nan 8.270 nan 0.000 0.437 499 Q N 0.916 120.715 119.800 -0.001 0.000 2.050 499 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 499 Q C 2.033 178.029 176.000 -0.006 0.000 0.980 499 Q CA 1.661 57.465 55.803 0.003 0.000 0.840 499 Q CB 0.115 28.867 28.738 0.023 0.000 0.898 499 Q HN 0.390 nan 8.270 nan 0.000 0.424 500 Q N 0.244 120.043 119.800 -0.003 0.000 2.050 500 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 500 Q C 1.885 177.879 176.000 -0.010 0.000 0.980 500 Q CA 1.831 57.631 55.803 -0.006 0.000 0.840 500 Q CB -0.016 28.720 28.738 -0.002 0.000 0.898 500 Q HN 0.451 nan 8.270 nan 0.000 0.424 501 E N 0.006 120.200 120.200 -0.010 0.000 2.204 501 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 501 E C 1.791 178.382 176.600 -0.015 0.000 0.990 501 E CA 0.931 57.324 56.400 -0.011 0.000 0.821 501 E CB -0.018 29.676 29.700 -0.010 0.000 0.750 501 E HN 0.426 nan 8.360 nan 0.000 0.477 502 M N -0.204 119.384 119.600 -0.020 0.000 2.435 502 M HA -0.037 4.442 4.480 -0.002 0.000 0.265 502 M C 1.723 177.997 176.300 -0.043 0.000 1.104 502 M CA 0.919 56.200 55.300 -0.032 0.000 1.140 502 M CB 0.242 32.818 32.600 -0.039 0.000 1.372 502 M HN -0.034 nan 8.290 nan 0.000 0.456 503 E N 0.516 120.694 120.200 -0.036 0.000 2.285 503 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 503 E C 1.934 178.517 176.600 -0.028 0.000 0.997 503 E CA 0.806 57.182 56.400 -0.040 0.000 0.845 503 E CB 0.123 29.804 29.700 -0.031 0.000 0.782 503 E HN 0.458 nan 8.360 nan 0.000 0.491 504 A N 1.418 124.227 122.820 -0.019 0.000 1.843 504 A HA 0.199 4.518 4.320 -0.002 0.000 0.213 504 A C 1.844 179.423 177.584 -0.008 0.000 1.239 504 A CA 0.816 52.846 52.037 -0.011 0.000 0.606 504 A CB -0.410 18.586 19.000 -0.007 0.000 0.903 504 A HN 0.200 nan 8.150 nan 0.000 0.455 505 A N 0.680 123.496 122.820 -0.007 0.000 3.046 505 A HA 0.400 4.719 4.320 -0.002 0.000 0.259 505 A C -0.860 176.722 177.584 -0.002 0.000 1.843 505 A CA 0.076 52.113 52.037 -0.000 0.000 1.451 505 A CB -1.000 18.001 19.000 0.003 0.000 1.025 505 A HN 0.306 nan 8.150 nan 0.000 0.625 506 D N -0.142 120.254 120.400 -0.006 0.000 2.481 506 D HA 0.341 4.980 4.640 -0.002 0.000 0.246 506 D C 1.567 177.877 176.300 0.017 0.000 1.109 506 D CA 0.362 54.355 54.000 -0.011 0.000 0.845 506 D CB 1.628 42.395 40.800 -0.054 0.000 1.160 506 D HN 0.392 nan 8.370 nan 0.000 0.534 507 T N -0.134 114.448 114.554 0.047 0.000 2.571 507 T HA 0.050 4.399 4.350 -0.002 0.000 0.255 507 T C 1.002 175.742 174.700 0.067 0.000 1.100 507 T CA 1.038 63.175 62.100 0.060 0.000 1.199 507 T CB -0.586 68.333 68.868 0.084 0.000 0.870 507 T HN 0.367 nan 8.240 nan 0.000 0.399 508 E N 2.797 123.059 120.200 0.102 0.000 2.250 508 E HA 0.586 4.935 4.350 -0.002 0.000 0.265 508 E C -2.675 173.993 176.600 0.114 0.000 1.033 508 E CA -2.685 53.778 56.400 0.106 0.000 0.888 508 E CB -0.577 29.197 29.700 0.124 0.000 1.151 508 E HN 0.639 nan 8.360 nan 0.000 0.412 509 P HA 0.074 nan 4.420 nan 0.000 0.268 509 P C 0.299 177.719 177.300 0.199 0.000 1.204 509 P CA -0.286 62.893 63.100 0.132 0.000 0.768 509 P CB 0.412 32.176 31.700 0.106 0.000 0.842 510 F N 3.690 123.675 119.950 0.059 0.000 2.184 510 F HA -0.293 4.233 4.527 -0.002 0.000 0.301 510 F C 2.235 178.139 175.800 0.174 0.000 1.076 510 F CA 2.144 60.202 58.000 0.097 0.000 1.295 510 F CB -0.755 38.270 39.000 0.043 0.000 1.026 510 F HN 0.439 nan 8.300 nan 0.000 0.494 511 A N -0.304 122.645 122.820 0.213 0.000 1.948 511 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 511 A C 2.179 179.780 177.584 0.028 0.000 1.177 511 A CA 2.854 54.959 52.037 0.112 0.000 0.636 511 A CB -1.340 17.734 19.000 0.122 0.000 0.815 511 A HN 0.543 nan 8.150 nan 0.000 0.449 512 V N -5.893 114.055 119.914 0.056 0.000 3.455 512 V HA 0.079 4.198 4.120 -0.002 0.000 0.250 512 V C 1.980 178.111 176.094 0.062 0.000 1.230 512 V CA 0.642 62.965 62.300 0.039 0.000 1.105 512 V CB -1.166 30.685 31.823 0.046 0.000 0.850 512 V HN 0.642 nan 8.190 nan 0.000 0.461 513 W N 1.299 122.536 121.300 -0.106 0.000 2.325 513 W HA -0.183 4.476 4.660 -0.002 0.000 0.299 513 W C 1.919 178.373 176.519 -0.108 0.000 1.215 513 W CA 2.054 59.346 57.345 -0.088 0.000 1.244 513 W CB -0.057 29.338 29.460 -0.108 0.000 1.140 513 W HN 0.311 nan 8.180 nan 0.000 0.523 514 L N 1.437 122.685 121.223 0.042 0.000 2.265 514 L HA -0.141 4.197 4.340 -0.002 0.000 0.215 514 L C 2.257 179.051 176.870 -0.126 0.000 1.117 514 L CA 2.265 57.030 54.840 -0.124 0.000 0.782 514 L CB -0.962 40.869 42.059 -0.380 0.000 0.914 514 L HN 0.186 nan 8.230 nan 0.000 0.441 515 E N -0.419 119.714 120.200 -0.112 0.000 2.401 515 E HA -0.202 4.147 4.350 -0.002 0.000 0.199 515 E C 1.751 178.244 176.600 -0.178 0.000 1.023 515 E CA 1.224 57.559 56.400 -0.107 0.000 0.859 515 E CB 0.163 29.820 29.700 -0.072 0.000 0.780 515 E HN 0.590 nan 8.360 nan 0.000 0.523 516 K N -0.633 119.584 120.400 -0.305 0.000 2.425 516 K HA 0.097 4.415 4.320 -0.002 0.000 0.201 516 K C 0.970 177.194 176.600 -0.626 0.000 1.128 516 K CA 0.428 56.430 56.287 -0.474 0.000 1.000 516 K CB -0.162 31.966 32.500 -0.621 0.000 0.961 516 K HN 0.222 nan 8.250 nan 0.000 0.555 517 H N -0.079 118.674 119.070 -0.529 0.000 2.549 517 H HA 0.580 5.135 4.556 -0.002 0.000 0.279 517 H C 0.896 176.091 175.328 -0.222 0.000 1.018 517 H CA 0.193 55.918 56.048 -0.539 0.000 1.175 517 H CB 0.817 29.926 29.762 -1.089 0.000 1.485 517 H HN 0.570 nan 8.280 nan 0.000 0.543 518 A N 0.000 122.809 122.820 -0.018 0.000 2.254 518 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 518 A CA 0.000 52.106 52.037 0.115 0.000 0.836 518 A CB 0.000 19.064 19.000 0.106 0.000 0.831 518 A HN 0.000 nan 8.150 nan 0.000 0.486