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 3io4_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.571 176.600 -0.048 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 2 I N -1.665 118.869 120.570 -0.060 0.000 1.583 2 I HA 0.191 4.361 4.170 0.001 0.000 0.309 2 I C 1.136 177.217 176.117 -0.060 0.000 3.203 2 I CA 2.881 64.136 61.300 -0.074 0.000 1.059 2 I CB -2.064 35.892 38.000 -0.074 0.000 2.588 2 I HN 2.366 nan 8.210 nan 0.000 0.696 3 E N -1.735 118.435 120.200 -0.050 0.000 3.072 3 E HA 0.439 4.789 4.350 0.001 0.000 0.281 3 E C 0.364 176.946 176.600 -0.030 0.000 1.161 3 E CA 1.587 57.964 56.400 -0.039 0.000 2.012 3 E CB -0.143 29.526 29.700 -0.051 0.000 2.263 3 E HN 2.655 nan 8.360 nan 0.000 1.016 4 E N -0.713 119.468 120.200 -0.033 0.000 6.456 4 E HA -0.106 4.244 4.350 0.001 0.000 0.224 4 E C 0.802 177.393 176.600 -0.014 0.000 1.370 4 E CA 1.521 57.907 56.400 -0.024 0.000 1.397 4 E CB -1.516 28.172 29.700 -0.021 0.000 0.962 4 E HN 2.062 nan 8.360 nan 0.000 0.301 5 G N 2.184 110.978 108.800 -0.010 0.000 2.176 5 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 5 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 5 G C 0.338 175.244 174.900 0.010 0.000 0.979 5 G CA 1.220 46.322 45.100 0.002 0.000 0.641 5 G HN 0.634 nan 8.290 nan 0.000 0.530 6 K N -1.364 119.034 120.400 -0.002 0.000 2.082 6 K HA 0.933 5.253 4.320 0.001 0.000 0.242 6 K C -0.970 175.605 176.600 -0.043 0.000 1.070 6 K CA -1.225 55.060 56.287 -0.003 0.000 0.892 6 K CB 1.613 34.110 32.500 -0.004 0.000 1.417 6 K HN 0.408 nan 8.250 nan 0.000 0.541 7 L N 1.868 123.043 121.223 -0.080 0.000 2.753 7 L HA 0.290 4.630 4.340 0.001 0.000 0.259 7 L C -1.766 175.011 176.870 -0.155 0.000 0.958 7 L CA -0.547 54.189 54.840 -0.174 0.000 0.955 7 L CB 1.846 43.699 42.059 -0.343 0.000 1.317 7 L HN 0.601 nan 8.230 nan 0.000 0.436 8 V N 6.567 126.415 119.914 -0.110 0.000 2.398 8 V HA 0.652 4.773 4.120 0.001 0.000 0.286 8 V C -0.408 175.669 176.094 -0.030 0.000 1.026 8 V CA -0.230 62.053 62.300 -0.028 0.000 0.868 8 V CB 1.891 33.730 31.823 0.027 0.000 0.982 8 V HN 0.616 nan 8.190 nan 0.000 0.443 9 I N 6.523 127.165 120.570 0.120 0.000 2.569 9 I HA 0.522 4.693 4.170 0.001 0.000 0.296 9 I C -1.209 175.238 176.117 0.551 0.000 1.028 9 I CA -0.465 60.971 61.300 0.226 0.000 1.082 9 I CB 2.147 40.309 38.000 0.269 0.000 1.264 9 I HN 0.556 nan 8.210 nan 0.000 0.429 10 W N 6.847 128.274 121.300 0.212 0.000 2.632 10 W HA 0.747 5.407 4.660 0.000 0.000 0.328 10 W C -0.519 176.222 176.519 0.370 0.000 1.044 10 W CA -1.052 56.427 57.345 0.224 0.000 1.225 10 W CB 1.397 30.949 29.460 0.153 0.000 1.396 10 W HN 0.182 nan 8.180 nan 0.000 0.499 11 I N 2.864 123.724 120.570 0.484 0.000 2.841 11 I HA 0.305 4.476 4.170 0.001 0.000 0.298 11 I C -0.778 175.527 176.117 0.315 0.000 1.304 11 I CA -0.781 60.757 61.300 0.397 0.000 1.019 11 I CB 1.824 39.902 38.000 0.130 0.000 1.282 11 I HN 0.220 nan 8.210 nan 0.000 0.432 12 N N 3.827 122.727 118.700 0.335 0.000 2.475 12 N HA 0.237 4.977 4.740 0.001 0.000 0.267 12 N C 1.136 176.773 175.510 0.213 0.000 1.169 12 N CA 1.160 54.408 53.050 0.331 0.000 0.947 12 N CB 1.672 40.407 38.487 0.414 0.000 1.061 12 N HN 0.797 nan 8.380 nan 0.000 0.466 13 G N 3.068 112.035 108.800 0.278 0.000 2.656 13 G HA2 -0.400 3.560 3.960 0.001 0.000 0.223 13 G HA3 -0.400 3.560 3.960 0.001 0.000 0.223 13 G C 1.091 176.054 174.900 0.104 0.000 1.130 13 G CA 1.612 46.839 45.100 0.212 0.000 0.758 13 G HN 0.841 nan 8.290 nan 0.000 0.608 14 D N 1.203 121.656 120.400 0.088 0.000 2.178 14 D HA -0.089 4.551 4.640 0.001 0.000 0.201 14 D C 1.092 177.378 176.300 -0.023 0.000 0.980 14 D CA 0.886 54.900 54.000 0.023 0.000 0.842 14 D CB -0.333 40.470 40.800 0.005 0.000 0.948 14 D HN 0.420 nan 8.370 nan 0.000 0.472 15 K N 0.254 120.632 120.400 -0.035 0.000 2.154 15 K HA 0.446 4.766 4.320 0.001 0.000 0.264 15 K C 0.907 177.457 176.600 -0.084 0.000 1.008 15 K CA -0.280 55.961 56.287 -0.077 0.000 0.937 15 K CB 0.641 33.077 32.500 -0.108 0.000 1.002 15 K HN 0.024 nan 8.250 nan 0.000 0.469 16 G N 2.599 111.322 108.800 -0.127 0.000 2.819 16 G HA2 -0.105 3.856 3.960 0.001 0.000 0.272 16 G HA3 -0.105 3.856 3.960 0.001 0.000 0.272 16 G C 0.734 175.513 174.900 -0.201 0.000 0.701 16 G CA -0.258 44.730 45.100 -0.187 0.000 2.095 16 G HN 0.830 nan 8.290 nan 0.000 0.577 17 Y N 0.296 120.523 120.300 -0.121 0.000 2.348 17 Y HA -0.288 4.262 4.550 0.000 0.000 0.285 17 Y C 1.956 177.813 175.900 -0.073 0.000 1.173 17 Y CA 1.518 59.552 58.100 -0.110 0.000 1.263 17 Y CB -0.362 38.023 38.460 -0.126 0.000 0.974 17 Y HN 0.400 nan 8.280 nan 0.000 0.547 18 N N 0.954 119.390 118.700 -0.439 0.000 2.216 18 N HA -0.033 4.707 4.740 0.001 0.000 0.183 18 N C 2.129 177.607 175.510 -0.054 0.000 1.017 18 N CA 1.218 54.110 53.050 -0.264 0.000 0.861 18 N CB -0.583 37.668 38.487 -0.394 0.000 0.986 18 N HN 0.557 nan 8.380 nan 0.000 0.428 19 G N 1.021 109.775 108.800 -0.077 0.000 2.432 19 G HA2 -0.168 3.792 3.960 0.001 0.000 0.219 19 G HA3 -0.168 3.792 3.960 0.001 0.000 0.219 19 G C 1.223 176.143 174.900 0.034 0.000 1.135 19 G CA 0.535 45.616 45.100 -0.031 0.000 0.767 19 G HN 0.058 nan 8.290 nan 0.000 0.550 20 L N 1.267 122.524 121.223 0.057 0.000 1.988 20 L HA 0.073 4.413 4.340 0.001 0.000 0.207 20 L C 3.270 180.256 176.870 0.193 0.000 1.071 20 L CA 1.779 56.707 54.840 0.148 0.000 0.744 20 L CB -1.690 40.451 42.059 0.138 0.000 0.893 20 L HN 0.314 nan 8.230 nan 0.000 0.433 21 A N -0.838 122.092 122.820 0.183 0.000 2.186 21 A HA -0.222 4.098 4.320 0.001 0.000 0.219 21 A C 2.248 179.924 177.584 0.153 0.000 1.159 21 A CA 1.671 53.811 52.037 0.172 0.000 0.680 21 A CB -0.417 18.699 19.000 0.194 0.000 0.787 21 A HN 0.431 nan 8.150 nan 0.000 0.467 22 E N -0.754 119.529 120.200 0.138 0.000 2.057 22 E HA -0.013 4.338 4.350 0.001 0.000 0.190 22 E C 1.789 178.490 176.600 0.168 0.000 0.969 22 E CA 1.085 57.557 56.400 0.121 0.000 0.812 22 E CB -0.072 29.673 29.700 0.075 0.000 0.777 22 E HN 0.228 nan 8.360 nan 0.000 0.455 23 V N 0.512 120.548 119.914 0.204 0.000 2.913 23 V HA -0.097 4.023 4.120 0.001 0.000 0.260 23 V C 2.100 178.488 176.094 0.490 0.000 1.098 23 V CA 1.508 63.994 62.300 0.310 0.000 1.121 23 V CB -0.843 31.121 31.823 0.235 0.000 0.714 23 V HN 0.406 nan 8.190 nan 0.000 0.487 24 G N 0.251 109.268 108.800 0.362 0.000 2.459 24 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 24 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 24 G C 1.651 176.729 174.900 0.296 0.000 1.183 24 G CA 0.972 46.245 45.100 0.290 0.000 0.776 24 G HN 0.416 nan 8.290 nan 0.000 0.552 25 K N 0.286 120.824 120.400 0.229 0.000 2.057 25 K HA 0.023 4.344 4.320 0.001 0.000 0.206 25 K C 2.344 179.074 176.600 0.217 0.000 1.050 25 K CA 1.230 57.629 56.287 0.186 0.000 0.935 25 K CB -0.174 32.404 32.500 0.131 0.000 0.715 25 K HN 0.221 nan 8.250 nan 0.000 0.439 26 K N 0.039 120.591 120.400 0.254 0.000 2.074 26 K HA -0.126 4.195 4.320 0.001 0.000 0.209 26 K C 1.850 178.719 176.600 0.448 0.000 1.048 26 K CA 1.532 57.977 56.287 0.262 0.000 0.926 26 K CB -0.548 32.080 32.500 0.213 0.000 0.713 26 K HN 0.144 nan 8.250 nan 0.000 0.444 27 F N 0.966 121.171 119.950 0.425 0.000 2.128 27 F HA -0.067 4.460 4.527 0.001 0.000 0.295 27 F C 2.276 178.198 175.800 0.204 0.000 1.100 27 F CA 1.694 59.925 58.000 0.385 0.000 1.260 27 F CB -0.094 39.095 39.000 0.315 0.000 1.009 27 F HN 0.198 nan 8.300 nan 0.000 0.476 28 E N 0.742 121.106 120.200 0.274 0.000 2.118 28 E HA -0.271 4.080 4.350 0.001 0.000 0.195 28 E C 0.960 177.595 176.600 0.058 0.000 0.992 28 E CA 1.343 57.822 56.400 0.132 0.000 0.804 28 E CB -0.135 29.650 29.700 0.141 0.000 0.741 28 E HN 0.411 nan 8.360 nan 0.000 0.458 29 K N -0.624 119.827 120.400 0.085 0.000 3.127 29 K HA 0.128 4.448 4.320 0.001 0.000 0.236 29 K C -0.323 176.304 176.600 0.046 0.000 1.271 29 K CA 0.092 56.411 56.287 0.053 0.000 1.224 29 K CB 0.850 33.386 32.500 0.059 0.000 1.482 29 K HN -0.091 nan 8.250 nan 0.000 0.435 30 D N -0.640 119.763 120.400 0.005 0.000 1.852 30 D HA -0.076 4.564 4.640 0.001 0.000 0.559 30 D C 0.921 177.165 176.300 -0.094 0.000 0.873 30 D CA 1.160 55.167 54.000 0.011 0.000 1.045 30 D CB 0.628 41.527 40.800 0.166 0.000 1.579 30 D HN 0.371 nan 8.370 nan 0.000 0.509 31 T N -3.048 111.346 114.554 -0.267 0.000 2.954 31 T HA 0.418 4.768 4.350 0.001 0.000 0.252 31 T C 1.467 176.043 174.700 -0.206 0.000 0.983 31 T CA 0.734 62.647 62.100 -0.313 0.000 0.941 31 T CB 1.475 69.969 68.868 -0.624 0.000 1.141 31 T HN 0.273 nan 8.240 nan 0.000 0.500 32 G N 2.054 110.753 108.800 -0.169 0.000 2.204 32 G HA2 -0.098 3.862 3.960 0.001 0.000 0.244 32 G HA3 -0.098 3.862 3.960 0.001 0.000 0.244 32 G C -0.300 174.576 174.900 -0.040 0.000 1.062 32 G CA -0.100 44.959 45.100 -0.070 0.000 0.798 32 G HN 0.559 nan 8.290 nan 0.000 0.496 33 I N -0.003 120.548 120.570 -0.032 0.000 2.466 33 I HA 0.331 4.501 4.170 0.001 0.000 0.289 33 I C 0.290 176.513 176.117 0.176 0.000 1.026 33 I CA -1.381 59.968 61.300 0.082 0.000 1.078 33 I CB 1.786 39.878 38.000 0.153 0.000 1.249 33 I HN 0.126 nan 8.210 nan 0.000 0.429 34 K N 4.815 125.279 120.400 0.106 0.000 2.349 34 K HA 0.494 4.815 4.320 0.001 0.000 0.288 34 K C -0.553 176.080 176.600 0.054 0.000 1.058 34 K CA -0.321 56.019 56.287 0.088 0.000 0.953 34 K CB 0.947 33.479 32.500 0.053 0.000 0.997 34 K HN 0.278 nan 8.250 nan 0.000 0.477 35 V N 2.820 122.764 119.914 0.051 0.000 2.555 35 V HA 0.470 4.590 4.120 0.001 0.000 0.302 35 V C -0.200 175.902 176.094 0.013 0.000 1.038 35 V CA -0.674 61.592 62.300 -0.056 0.000 0.887 35 V CB 1.851 33.548 31.823 -0.210 0.000 0.991 35 V HN 1.021 nan 8.190 nan 0.000 0.434 36 T N 0.936 115.497 114.554 0.012 0.000 2.900 36 T HA 0.797 5.147 4.350 0.001 0.000 0.303 36 T C -0.697 174.063 174.700 0.100 0.000 1.142 36 T CA -0.800 61.337 62.100 0.062 0.000 1.007 36 T CB 1.731 70.636 68.868 0.061 0.000 1.156 36 T HN 0.627 nan 8.240 nan 0.000 0.490 37 V N -0.923 119.060 119.914 0.114 0.000 2.881 37 V HA 0.829 4.950 4.120 0.001 0.000 0.316 37 V C -0.586 175.568 176.094 0.101 0.000 1.070 37 V CA -1.039 61.357 62.300 0.159 0.000 0.976 37 V CB 1.468 33.386 31.823 0.158 0.000 1.038 37 V HN 1.046 nan 8.190 nan 0.000 0.446 38 E N 0.798 121.071 120.200 0.123 0.000 2.272 38 E HA 0.442 4.792 4.350 0.001 0.000 0.269 38 E C -1.416 175.086 176.600 -0.163 0.000 0.877 38 E CA -0.568 55.761 56.400 -0.118 0.000 0.755 38 E CB 2.145 31.651 29.700 -0.323 0.000 1.192 38 E HN 1.132 nan 8.360 nan 0.000 0.422 39 H N 0.020 118.916 119.070 -0.290 0.000 2.355 39 H HA 0.407 4.963 4.556 0.000 0.000 0.232 39 H C -2.621 172.577 175.328 -0.217 0.000 1.422 39 H CA -2.186 53.747 56.048 -0.192 0.000 1.261 39 H CB -0.178 29.525 29.762 -0.098 0.000 1.595 39 H HN 0.134 nan 8.280 nan 0.000 0.529 40 P HA 0.070 nan 4.420 nan 0.000 0.280 40 P C -0.136 176.995 177.300 -0.281 0.000 1.244 40 P CA -0.394 62.431 63.100 -0.457 0.000 0.784 40 P CB 0.979 32.325 31.700 -0.590 0.000 0.913 41 D N 3.662 123.925 120.400 -0.228 0.000 2.554 41 D HA -0.081 4.559 4.640 0.001 0.000 0.251 41 D C -0.182 176.053 176.300 -0.108 0.000 1.213 41 D CA 0.574 54.497 54.000 -0.128 0.000 0.900 41 D CB -0.161 40.576 40.800 -0.106 0.000 1.135 41 D HN 0.148 nan 8.370 nan 0.000 0.522 42 K N 3.348 123.704 120.400 -0.073 0.000 5.294 42 K HA -0.174 4.146 4.320 0.001 0.000 0.344 42 K C 0.884 177.405 176.600 -0.133 0.000 0.909 42 K CA 0.653 56.877 56.287 -0.105 0.000 1.081 42 K CB -1.891 30.556 32.500 -0.088 0.000 1.814 42 K HN 0.577 nan 8.250 nan 0.000 0.407 43 L N -0.360 120.777 121.223 -0.144 0.000 2.291 43 L HA -0.040 4.301 4.340 0.001 0.000 0.214 43 L C 1.838 178.681 176.870 -0.046 0.000 1.120 43 L CA 0.865 55.671 54.840 -0.057 0.000 0.799 43 L CB -0.187 41.903 42.059 0.052 0.000 0.925 43 L HN 0.156 nan 8.230 nan 0.000 0.446 44 E N 1.236 121.284 120.200 -0.253 0.000 2.164 44 E HA -0.251 4.100 4.350 0.001 0.000 0.206 44 E C 1.992 178.571 176.600 -0.035 0.000 1.032 44 E CA 1.842 58.107 56.400 -0.225 0.000 0.832 44 E CB -0.336 29.161 29.700 -0.339 0.000 0.742 44 E HN 0.697 nan 8.360 nan 0.000 0.460 45 E N 0.485 120.662 120.200 -0.038 0.000 2.024 45 E HA -0.044 4.306 4.350 0.001 0.000 0.190 45 E C 2.018 178.630 176.600 0.020 0.000 0.974 45 E CA 0.445 56.840 56.400 -0.009 0.000 0.810 45 E CB -0.414 29.271 29.700 -0.025 0.000 0.775 45 E HN -0.020 nan 8.360 nan 0.000 0.453 46 K N 1.020 121.450 120.400 0.050 0.000 2.090 46 K HA -0.210 4.110 4.320 0.001 0.000 0.218 46 K C 1.960 178.675 176.600 0.192 0.000 1.055 46 K CA 1.463 57.835 56.287 0.141 0.000 0.941 46 K CB -1.104 31.505 32.500 0.180 0.000 0.722 46 K HN 0.156 nan 8.250 nan 0.000 0.458 47 F N 1.844 121.835 119.950 0.068 0.000 1.997 47 F HA -0.157 4.371 4.527 0.000 0.000 0.296 47 F C -0.939 174.732 175.800 -0.214 0.000 1.160 47 F CA 1.872 59.814 58.000 -0.097 0.000 1.176 47 F CB -0.932 37.931 39.000 -0.229 0.000 0.964 47 F HN 0.121 nan 8.300 nan 0.000 0.484 48 P HA -0.176 nan 4.420 nan 0.000 0.222 48 P C 1.148 178.253 177.300 -0.326 0.000 1.147 48 P CA 1.565 64.337 63.100 -0.545 0.000 0.790 48 P CB -0.277 31.300 31.700 -0.204 0.000 0.780 49 Q N -0.011 119.670 119.800 -0.199 0.000 1.975 49 Q HA -0.120 4.221 4.340 0.001 0.000 0.205 49 Q C 2.189 178.093 176.000 -0.160 0.000 0.990 49 Q CA 2.557 58.284 55.803 -0.127 0.000 0.845 49 Q CB -0.537 28.164 28.738 -0.062 0.000 0.913 49 Q HN 0.262 nan 8.270 nan 0.000 0.420 50 V N -3.595 116.214 119.914 -0.175 0.000 3.471 50 V HA 0.246 4.367 4.120 0.001 0.000 0.258 50 V C 1.887 177.823 176.094 -0.264 0.000 1.192 50 V CA 1.023 63.224 62.300 -0.165 0.000 1.116 50 V CB -0.306 31.465 31.823 -0.086 0.000 0.792 50 V HN 0.255 nan 8.190 nan 0.000 0.459 51 A N 1.107 123.652 122.820 -0.458 0.000 1.969 51 A HA 0.142 4.463 4.320 0.001 0.000 0.218 51 A C 2.430 179.768 177.584 -0.410 0.000 1.169 51 A CA 1.957 53.641 52.037 -0.589 0.000 0.635 51 A CB -0.844 17.368 19.000 -1.313 0.000 0.810 51 A HN 0.950 nan 8.150 nan 0.000 0.445 52 A N -0.822 121.786 122.820 -0.353 0.000 1.972 52 A HA -0.076 4.244 4.320 0.001 0.000 0.219 52 A C 2.262 179.750 177.584 -0.160 0.000 1.169 52 A CA 2.203 54.105 52.037 -0.225 0.000 0.635 52 A CB -0.904 17.990 19.000 -0.177 0.000 0.810 52 A HN 0.700 nan 8.150 nan 0.000 0.446 53 T N -2.103 112.358 114.554 -0.155 0.000 3.122 53 T HA 0.441 4.791 4.350 0.001 0.000 0.250 53 T C 0.800 175.434 174.700 -0.111 0.000 1.067 53 T CA 1.140 63.173 62.100 -0.112 0.000 0.966 53 T CB -0.865 67.950 68.868 -0.089 0.000 1.002 53 T HN 1.948 nan 8.240 nan 0.000 0.542 54 G N 0.601 109.316 108.800 -0.142 0.000 2.733 54 G HA2 0.143 4.103 3.960 0.001 0.000 0.686 54 G HA3 0.143 4.103 3.960 0.001 0.000 0.686 54 G C -0.600 174.219 174.900 -0.135 0.000 1.373 54 G CA -0.314 44.708 45.100 -0.131 0.000 0.838 54 G HN 0.667 nan 8.290 nan 0.000 0.588 55 D N -1.226 119.092 120.400 -0.136 0.000 4.101 55 D HA 0.296 4.936 4.640 0.001 0.000 0.215 55 D C 1.240 177.416 176.300 -0.208 0.000 1.399 55 D CA 1.666 55.585 54.000 -0.134 0.000 1.093 55 D CB -1.019 39.723 40.800 -0.096 0.000 0.696 55 D HN 2.574 nan 8.370 nan 0.000 0.834 56 G N 0.383 109.051 108.800 -0.221 0.000 2.601 56 G HA2 -0.163 3.797 3.960 0.001 0.000 0.252 56 G HA3 -0.163 3.797 3.960 0.001 0.000 0.252 56 G C -2.684 171.846 174.900 -0.617 0.000 1.294 56 G CA 0.301 45.132 45.100 -0.448 0.000 0.912 56 G HN 0.584 nan 8.290 nan 0.000 0.574 57 P HA 0.387 nan 4.420 nan 0.000 0.280 57 P C -0.035 177.022 177.300 -0.406 0.000 1.272 57 P CA -0.277 62.306 63.100 -0.861 0.000 0.819 57 P CB 0.968 31.817 31.700 -1.419 0.000 1.122 58 D N -0.313 119.923 120.400 -0.274 0.000 2.162 58 D HA 0.027 4.667 4.640 0.001 0.000 0.203 58 D C 1.046 177.246 176.300 -0.167 0.000 0.967 58 D CA 1.275 55.164 54.000 -0.184 0.000 0.840 58 D CB 0.261 40.966 40.800 -0.159 0.000 0.972 58 D HN 0.446 nan 8.370 nan 0.000 0.482 59 I N -2.137 118.325 120.570 -0.181 0.000 3.145 59 I HA 0.563 4.733 4.170 0.001 0.000 0.313 59 I C -1.519 174.504 176.117 -0.157 0.000 1.122 59 I CA -1.130 60.070 61.300 -0.167 0.000 0.987 59 I CB 3.150 41.061 38.000 -0.148 0.000 1.236 59 I HN -0.223 nan 8.210 nan 0.000 0.453 60 I N 2.540 122.991 120.570 -0.200 0.000 2.722 60 I HA 0.535 4.705 4.170 0.001 0.000 0.295 60 I C -2.018 174.085 176.117 -0.023 0.000 1.161 60 I CA -0.429 60.830 61.300 -0.068 0.000 1.032 60 I CB 2.145 39.947 38.000 -0.330 0.000 1.244 60 I HN 0.594 nan 8.210 nan 0.000 0.421 61 F N 7.459 127.597 119.950 0.314 0.000 2.427 61 F HA 0.598 5.125 4.527 0.000 0.000 0.348 61 F C -0.742 175.272 175.800 0.356 0.000 1.125 61 F CA -0.194 57.995 58.000 0.315 0.000 0.989 61 F CB 1.385 40.521 39.000 0.227 0.000 1.165 61 F HN 0.398 nan 8.300 nan 0.000 0.442 62 W N 2.102 123.423 121.300 0.035 0.000 3.161 62 W HA 0.584 5.245 4.660 0.000 0.000 0.314 62 W C -1.160 175.122 176.519 -0.395 0.000 1.245 62 W CA -1.356 55.880 57.345 -0.181 0.000 1.191 62 W CB 1.536 30.859 29.460 -0.228 0.000 1.392 62 W HN 0.622 nan 8.180 nan 0.000 0.568 63 A N 1.685 124.194 122.820 -0.517 0.000 2.613 63 A HA -0.091 4.229 4.320 0.001 0.000 0.230 63 A C 1.034 178.499 177.584 -0.199 0.000 1.051 63 A CA 1.581 53.469 52.037 -0.249 0.000 0.754 63 A CB -0.192 18.656 19.000 -0.253 0.000 0.979 63 A HN 0.861 nan 8.150 nan 0.000 0.510 64 H N 0.371 119.350 119.070 -0.152 0.000 2.462 64 H HA -0.085 4.471 4.556 0.000 0.000 0.292 64 H C 1.133 176.450 175.328 -0.018 0.000 1.049 64 H CA 1.374 57.392 56.048 -0.051 0.000 1.334 64 H CB -0.223 29.587 29.762 0.079 0.000 1.404 64 H HN 0.759 nan 8.280 nan 0.000 0.544 65 D N 1.118 121.047 120.400 -0.785 0.000 2.133 65 D HA -0.220 4.420 4.640 0.001 0.000 0.195 65 D C 1.812 177.933 176.300 -0.297 0.000 0.997 65 D CA 1.198 54.869 54.000 -0.547 0.000 0.840 65 D CB -0.190 40.381 40.800 -0.381 0.000 0.947 65 D HN 0.272 nan 8.370 nan 0.000 0.452 66 R N -0.431 119.890 120.500 -0.300 0.000 2.119 66 R HA 0.087 4.428 4.340 0.001 0.000 0.222 66 R C 2.392 178.259 176.300 -0.722 0.000 1.088 66 R CA 0.324 56.149 56.100 -0.458 0.000 0.984 66 R CB -0.839 29.192 30.300 -0.448 0.000 0.884 66 R HN 0.383 nan 8.270 nan 0.000 0.447 67 F N 0.631 120.288 119.950 -0.487 0.000 2.202 67 F HA -0.200 4.328 4.527 0.001 0.000 0.301 67 F C 2.514 178.166 175.800 -0.246 0.000 1.082 67 F CA 0.537 58.340 58.000 -0.330 0.000 1.313 67 F CB -0.356 38.640 39.000 -0.006 0.000 1.024 67 F HN 0.210 nan 8.300 nan 0.000 0.495 68 G N 0.294 109.093 108.800 -0.001 0.000 2.553 68 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 68 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 68 G C 1.858 176.662 174.900 -0.159 0.000 1.195 68 G CA 0.971 46.059 45.100 -0.020 0.000 0.779 68 G HN 0.471 nan 8.290 nan 0.000 0.577 69 G N -0.627 108.084 108.800 -0.149 0.000 2.470 69 G HA2 -0.095 3.865 3.960 0.001 0.000 0.220 69 G HA3 -0.095 3.865 3.960 0.001 0.000 0.220 69 G C 1.539 176.483 174.900 0.072 0.000 1.121 69 G CA 0.860 45.917 45.100 -0.071 0.000 0.766 69 G HN 0.601 nan 8.290 nan 0.000 0.553 70 Y N 0.435 120.764 120.300 0.049 0.000 2.176 70 Y HA 0.104 4.655 4.550 0.001 0.000 0.291 70 Y C 3.215 179.081 175.900 -0.056 0.000 1.122 70 Y CA 0.226 58.383 58.100 0.096 0.000 1.128 70 Y CB -0.141 38.521 38.460 0.337 0.000 1.005 70 Y HN 0.222 nan 8.280 nan 0.000 0.509 71 A N 0.525 123.334 122.820 -0.019 0.000 1.972 71 A HA -0.254 4.067 4.320 0.001 0.000 0.219 71 A C 2.186 179.457 177.584 -0.521 0.000 1.169 71 A CA 1.724 53.602 52.037 -0.265 0.000 0.635 71 A CB -0.815 17.981 19.000 -0.341 0.000 0.810 71 A HN 0.588 nan 8.150 nan 0.000 0.446 72 Q N -0.481 118.928 119.800 -0.651 0.000 2.050 72 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 72 Q C 2.046 177.971 176.000 -0.125 0.000 0.980 72 Q CA 2.035 57.577 55.803 -0.435 0.000 0.840 72 Q CB -0.336 28.298 28.738 -0.174 0.000 0.898 72 Q HN 0.502 nan 8.270 nan 0.000 0.424 73 S N -0.852 114.805 115.700 -0.072 0.000 2.527 73 S HA 0.190 4.661 4.470 0.001 0.000 0.222 73 S C 0.374 174.948 174.600 -0.043 0.000 0.985 73 S CA 0.805 58.988 58.200 -0.028 0.000 0.921 73 S CB -0.200 63.000 63.200 0.001 0.000 0.772 73 S HN 0.759 nan 8.310 nan 0.000 0.529 74 G N 1.186 109.951 108.800 -0.059 0.000 2.894 74 G HA2 -0.090 3.871 3.960 0.001 0.000 0.263 74 G HA3 -0.090 3.871 3.960 0.001 0.000 0.263 74 G C -0.120 174.747 174.900 -0.055 0.000 1.013 74 G CA -0.145 44.923 45.100 -0.054 0.000 1.226 74 G HN 0.324 nan 8.290 nan 0.000 0.563 75 L N 0.754 121.958 121.223 -0.033 0.000 2.966 75 L HA 0.365 4.705 4.340 0.001 0.000 0.262 75 L C 1.356 178.229 176.870 0.006 0.000 1.068 75 L CA 0.825 55.652 54.840 -0.021 0.000 1.004 75 L CB -0.320 41.757 42.059 0.030 0.000 1.629 75 L HN 0.511 nan 8.230 nan 0.000 0.542 76 L N 1.175 122.390 121.223 -0.014 0.000 2.255 76 L HA 0.452 4.793 4.340 0.001 0.000 0.289 76 L C 0.662 177.503 176.870 -0.049 0.000 1.046 76 L CA -0.421 54.386 54.840 -0.055 0.000 0.816 76 L CB 1.264 43.243 42.059 -0.133 0.000 1.197 76 L HN 0.053 nan 8.230 nan 0.000 0.427 77 A N 3.330 126.123 122.820 -0.044 0.000 2.897 77 A HA 0.201 4.521 4.320 0.001 0.000 0.287 77 A C 0.618 178.182 177.584 -0.033 0.000 1.748 77 A CA -0.539 51.477 52.037 -0.036 0.000 1.397 77 A CB -0.993 17.987 19.000 -0.034 0.000 1.049 77 A HN 0.824 nan 8.150 nan 0.000 0.592 78 E N 2.159 122.340 120.200 -0.033 0.000 3.142 78 E HA -0.021 4.329 4.350 0.001 0.000 0.276 78 E C 0.424 176.999 176.600 -0.041 0.000 0.887 78 E CA 0.336 56.714 56.400 -0.036 0.000 0.975 78 E CB 0.064 29.750 29.700 -0.024 0.000 0.937 78 E HN 0.626 nan 8.360 nan 0.000 0.516 79 I N 0.224 120.757 120.570 -0.063 0.000 2.713 79 I HA 0.430 4.600 4.170 0.001 0.000 0.300 79 I C -0.355 175.696 176.117 -0.109 0.000 1.009 79 I CA -0.595 60.668 61.300 -0.061 0.000 1.305 79 I CB 1.394 39.337 38.000 -0.096 0.000 1.430 79 I HN 0.644 nan 8.210 nan 0.000 0.546 80 T N 2.569 117.076 114.554 -0.078 0.000 3.068 80 T HA 0.632 4.983 4.350 0.001 0.000 0.364 80 T C -2.548 172.095 174.700 -0.095 0.000 1.161 80 T CA -0.990 61.052 62.100 -0.096 0.000 1.155 80 T CB 0.666 69.498 68.868 -0.060 0.000 1.060 80 T HN 0.645 nan 8.240 nan 0.000 0.513 81 P HA 0.519 nan 4.420 nan 0.000 0.295 81 P C -0.739 176.516 177.300 -0.076 0.000 1.319 81 P CA -0.612 62.416 63.100 -0.120 0.000 0.940 81 P CB 1.371 32.958 31.700 -0.188 0.000 1.192 82 D N 0.862 121.268 120.400 0.009 0.000 2.384 82 D HA 0.025 4.665 4.640 0.001 0.000 0.244 82 D C 1.077 177.383 176.300 0.010 0.000 1.251 82 D CA -0.298 53.708 54.000 0.010 0.000 0.961 82 D CB 0.753 41.579 40.800 0.043 0.000 1.116 82 D HN 0.146 nan 8.370 nan 0.000 0.484 83 K N -0.116 120.278 120.400 -0.011 0.000 2.059 83 K HA -0.224 4.096 4.320 0.001 0.000 0.212 83 K C 1.968 178.589 176.600 0.035 0.000 1.050 83 K CA 1.780 58.058 56.287 -0.015 0.000 0.927 83 K CB -0.706 31.788 32.500 -0.011 0.000 0.714 83 K HN 0.606 nan 8.250 nan 0.000 0.447 84 A N 0.559 123.420 122.820 0.067 0.000 1.927 84 A HA -0.216 4.104 4.320 0.001 0.000 0.220 84 A C 2.082 179.737 177.584 0.119 0.000 1.185 84 A CA 1.660 53.748 52.037 0.086 0.000 0.639 84 A CB -0.729 18.331 19.000 0.098 0.000 0.820 84 A HN 0.329 nan 8.150 nan 0.000 0.451 85 F N 0.072 120.056 119.950 0.057 0.000 2.234 85 F HA -0.063 4.464 4.527 0.000 0.000 0.296 85 F C 2.650 178.566 175.800 0.193 0.000 1.089 85 F CA 1.674 59.751 58.000 0.128 0.000 1.343 85 F CB -0.193 38.893 39.000 0.143 0.000 1.040 85 F HN 0.293 nan 8.300 nan 0.000 0.498 86 Q N -0.213 119.725 119.800 0.230 0.000 2.084 86 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 86 Q C 1.506 177.699 176.000 0.322 0.000 0.978 86 Q CA 1.643 57.482 55.803 0.059 0.000 0.844 86 Q CB -0.260 28.244 28.738 -0.391 0.000 0.898 86 Q HN 0.374 nan 8.270 nan 0.000 0.426 87 D N 0.332 120.821 120.400 0.148 0.000 2.269 87 D HA -0.078 4.562 4.640 0.001 0.000 0.208 87 D C 1.473 177.816 176.300 0.072 0.000 0.963 87 D CA 0.617 54.683 54.000 0.110 0.000 0.864 87 D CB 0.011 40.839 40.800 0.047 0.000 0.936 87 D HN 0.045 nan 8.370 nan 0.000 0.505 88 K N 0.323 120.751 120.400 0.045 0.000 2.442 88 K HA -0.025 4.296 4.320 0.001 0.000 0.198 88 K C 0.910 177.476 176.600 -0.057 0.000 1.042 88 K CA 0.322 56.567 56.287 -0.069 0.000 0.958 88 K CB 0.085 32.429 32.500 -0.261 0.000 0.766 88 K HN 0.324 nan 8.250 nan 0.000 0.474 89 L N -4.642 116.607 121.223 0.044 0.000 2.502 89 L HA 0.421 4.761 4.340 0.001 0.000 0.253 89 L C -0.637 176.228 176.870 -0.008 0.000 1.070 89 L CA -1.442 53.376 54.840 -0.037 0.000 0.871 89 L CB 0.514 42.549 42.059 -0.041 0.000 1.487 89 L HN -0.247 nan 8.230 nan 0.000 0.408 90 Y N 0.420 120.694 120.300 -0.042 0.000 2.810 90 Y HA 0.100 4.650 4.550 0.001 0.000 0.332 90 Y C -1.612 174.293 175.900 0.008 0.000 1.243 90 Y CA -0.610 57.519 58.100 0.048 0.000 1.537 90 Y CB -0.149 38.405 38.460 0.157 0.000 1.265 90 Y HN 0.491 nan 8.280 nan 0.000 0.572 91 P HA -0.199 nan 4.420 nan 0.000 0.217 91 P C 1.357 178.830 177.300 0.288 0.000 1.150 91 P CA 1.379 64.704 63.100 0.376 0.000 0.832 91 P CB -0.089 31.788 31.700 0.293 0.000 0.787 92 F N 0.181 120.199 119.950 0.114 0.000 2.407 92 F HA -0.065 4.463 4.527 0.001 0.000 0.299 92 F C 1.783 177.569 175.800 -0.023 0.000 1.097 92 F CA 1.471 59.493 58.000 0.036 0.000 1.422 92 F CB -2.185 36.822 39.000 0.012 0.000 1.067 92 F HN -0.113 nan 8.300 nan 0.000 0.539 93 T N -2.929 111.018 114.554 -1.012 0.000 2.821 93 T HA -0.227 4.124 4.350 0.001 0.000 0.267 93 T C 1.632 176.038 174.700 -0.491 0.000 1.046 93 T CA 1.305 62.838 62.100 -0.945 0.000 1.139 93 T CB -1.335 66.971 68.868 -0.937 0.000 0.871 93 T HN 0.589 nan 8.240 nan 0.000 0.454 94 W N 2.082 123.280 121.300 -0.170 0.000 2.392 94 W HA 0.030 4.691 4.660 0.001 0.000 0.279 94 W C 1.882 178.351 176.519 -0.083 0.000 1.225 94 W CA 0.170 57.460 57.345 -0.092 0.000 1.233 94 W CB -0.133 29.299 29.460 -0.046 0.000 1.122 94 W HN 0.242 nan 8.180 nan 0.000 0.561 95 D N 0.076 120.539 120.400 0.105 0.000 2.309 95 D HA -0.111 4.529 4.640 0.001 0.000 0.212 95 D C 2.019 178.324 176.300 0.008 0.000 0.968 95 D CA 1.333 55.343 54.000 0.017 0.000 0.882 95 D CB -0.539 40.225 40.800 -0.060 0.000 0.918 95 D HN 0.164 nan 8.370 nan 0.000 0.503 96 A N 0.277 123.073 122.820 -0.039 0.000 2.238 96 A HA 0.087 4.407 4.320 0.001 0.000 0.208 96 A C 1.256 178.900 177.584 0.100 0.000 1.177 96 A CA 0.238 52.235 52.037 -0.067 0.000 0.804 96 A CB 0.093 18.883 19.000 -0.350 0.000 0.823 96 A HN 0.145 nan 8.150 nan 0.000 0.482 97 V N -1.813 118.188 119.914 0.145 0.000 2.666 97 V HA 0.458 4.578 4.120 0.001 0.000 0.306 97 V C -0.417 175.791 176.094 0.189 0.000 1.156 97 V CA -0.742 61.681 62.300 0.205 0.000 1.274 97 V CB -0.841 31.104 31.823 0.205 0.000 1.536 97 V HN 0.380 nan 8.190 nan 0.000 0.640 98 R N 0.822 121.442 120.500 0.200 0.000 2.502 98 R HA 0.618 4.959 4.340 0.001 0.000 0.300 98 R C -1.902 174.539 176.300 0.235 0.000 0.984 98 R CA -0.569 55.629 56.100 0.164 0.000 0.882 98 R CB 2.524 32.874 30.300 0.083 0.000 1.180 98 R HN 0.468 nan 8.270 nan 0.000 0.444 99 Y N 2.425 122.778 120.300 0.088 0.000 2.338 99 Y HA 0.178 4.728 4.550 0.000 0.000 0.333 99 Y C 0.161 176.094 175.900 0.056 0.000 0.968 99 Y CA -0.492 57.662 58.100 0.089 0.000 1.123 99 Y CB 1.425 39.934 38.460 0.082 0.000 1.165 99 Y HN 0.854 nan 8.280 nan 0.000 0.452 100 N N 3.735 122.295 118.700 -0.233 0.000 2.708 100 N HA -0.292 4.448 4.740 0.001 0.000 0.251 100 N C 0.901 176.399 175.510 -0.021 0.000 1.123 100 N CA 0.780 53.763 53.050 -0.112 0.000 0.739 100 N CB -0.880 37.607 38.487 0.000 0.000 1.113 100 N HN 1.202 nan 8.380 nan 0.000 0.561 101 G N -0.652 108.143 108.800 -0.007 0.000 2.268 101 G HA2 -0.339 3.622 3.960 0.001 0.000 0.240 101 G HA3 -0.339 3.622 3.960 0.001 0.000 0.240 101 G C 0.100 175.010 174.900 0.017 0.000 1.010 101 G CA 0.748 45.848 45.100 0.001 0.000 0.618 101 G HN 0.400 nan 8.290 nan 0.000 0.516 102 K N 0.057 120.482 120.400 0.041 0.000 2.098 102 K HA 0.655 4.975 4.320 0.001 0.000 0.257 102 K C 0.272 176.895 176.600 0.039 0.000 0.999 102 K CA -0.779 55.525 56.287 0.028 0.000 0.924 102 K CB 0.985 33.506 32.500 0.035 0.000 1.028 102 K HN 0.097 nan 8.250 nan 0.000 0.466 103 L N 2.014 123.233 121.223 -0.008 0.000 2.439 103 L HA 0.248 4.589 4.340 0.001 0.000 0.261 103 L C 0.949 177.810 176.870 -0.016 0.000 1.153 103 L CA 0.611 55.441 54.840 -0.017 0.000 0.808 103 L CB 0.587 42.582 42.059 -0.107 0.000 1.126 103 L HN 0.730 nan 8.230 nan 0.000 0.460 104 I N -2.299 118.260 120.570 -0.018 0.000 4.505 104 I HA 0.513 4.683 4.170 0.001 0.000 0.294 104 I C 0.340 176.400 176.117 -0.095 0.000 1.144 104 I CA -0.206 61.063 61.300 -0.051 0.000 1.325 104 I CB 0.192 38.169 38.000 -0.038 0.000 1.663 104 I HN 0.420 nan 8.210 nan 0.000 0.454 105 A N 0.345 123.133 122.820 -0.054 0.000 2.380 105 A HA 0.767 5.087 4.320 0.001 0.000 0.315 105 A C -1.852 175.783 177.584 0.084 0.000 1.101 105 A CA -0.305 51.719 52.037 -0.022 0.000 0.771 105 A CB 0.690 19.664 19.000 -0.043 0.000 1.287 105 A HN 0.199 nan 8.150 nan 0.000 0.436 106 Y N 2.202 122.547 120.300 0.075 0.000 2.336 106 Y HA 0.347 4.898 4.550 0.001 0.000 0.335 106 Y C -1.826 174.136 175.900 0.103 0.000 1.046 106 Y CA -1.720 56.465 58.100 0.141 0.000 1.198 106 Y CB 1.063 39.581 38.460 0.096 0.000 1.182 106 Y HN 0.422 nan 8.280 nan 0.000 0.502 107 P HA 0.073 nan 4.420 nan 0.000 0.276 107 P C -0.210 177.114 177.300 0.039 0.000 1.235 107 P CA 0.231 63.325 63.100 -0.008 0.000 0.772 107 P CB 1.556 33.073 31.700 -0.305 0.000 0.871 108 I N 2.158 122.776 120.570 0.080 0.000 4.791 108 I HA 0.293 4.463 4.170 0.001 0.000 0.235 108 I C 1.232 177.362 176.117 0.021 0.000 1.007 108 I CA -0.079 61.279 61.300 0.097 0.000 1.764 108 I CB -1.329 36.800 38.000 0.215 0.000 1.526 108 I HN 0.270 nan 8.210 nan 0.000 0.462 109 A N 1.185 124.017 122.820 0.020 0.000 2.281 109 A HA 0.703 5.024 4.320 0.001 0.000 0.329 109 A C -0.755 176.810 177.584 -0.032 0.000 1.122 109 A CA -0.279 51.751 52.037 -0.011 0.000 0.850 109 A CB 1.294 20.284 19.000 -0.018 0.000 1.207 109 A HN 0.132 nan 8.150 nan 0.000 0.495 110 V N 1.038 120.935 119.914 -0.029 0.000 2.569 110 V HA 0.460 4.580 4.120 0.001 0.000 0.301 110 V C -0.593 175.505 176.094 0.007 0.000 1.044 110 V CA -0.705 61.583 62.300 -0.020 0.000 0.874 110 V CB 1.466 33.269 31.823 -0.033 0.000 1.002 110 V HN 0.908 nan 8.190 nan 0.000 0.424 111 E N 2.933 123.157 120.200 0.040 0.000 2.171 111 E HA 0.850 5.201 4.350 0.001 0.000 0.271 111 E C -0.721 175.957 176.600 0.130 0.000 0.916 111 E CA -0.252 56.188 56.400 0.067 0.000 0.774 111 E CB 2.140 31.911 29.700 0.119 0.000 1.128 111 E HN 0.954 nan 8.360 nan 0.000 0.403 112 A N 3.954 126.830 122.820 0.093 0.000 2.593 112 A HA 0.659 4.979 4.320 0.001 0.000 0.290 112 A C -1.339 176.276 177.584 0.052 0.000 1.126 112 A CA -0.695 51.412 52.037 0.117 0.000 0.695 112 A CB 0.786 19.845 19.000 0.099 0.000 1.290 112 A HN 0.509 nan 8.150 nan 0.000 0.414 113 L N 0.689 121.945 121.223 0.055 0.000 2.343 113 L HA 0.705 5.045 4.340 0.001 0.000 0.275 113 L C 0.413 177.307 176.870 0.040 0.000 1.056 113 L CA -0.217 54.636 54.840 0.022 0.000 0.804 113 L CB 1.729 43.804 42.059 0.027 0.000 1.203 113 L HN 0.661 nan 8.230 nan 0.000 0.440 114 S N 1.048 116.780 115.700 0.053 0.000 2.740 114 S HA 0.562 5.032 4.470 0.001 0.000 0.300 114 S C -1.006 173.633 174.600 0.064 0.000 1.147 114 S CA -0.694 57.551 58.200 0.076 0.000 0.871 114 S CB 1.851 65.130 63.200 0.131 0.000 1.173 114 S HN 0.440 nan 8.310 nan 0.000 0.510 115 L N 2.396 123.655 121.223 0.060 0.000 2.257 115 L HA 0.521 4.861 4.340 0.001 0.000 0.290 115 L C -1.769 175.173 176.870 0.120 0.000 1.044 115 L CA -0.566 54.305 54.840 0.052 0.000 0.810 115 L CB 0.238 42.299 42.059 0.004 0.000 1.193 115 L HN 0.548 nan 8.230 nan 0.000 0.425 116 I N 5.917 126.491 120.570 0.007 0.000 2.339 116 I HA 0.330 4.500 4.170 0.001 0.000 0.290 116 I C -0.310 175.726 176.117 -0.134 0.000 0.994 116 I CA -0.282 60.959 61.300 -0.099 0.000 1.191 116 I CB 1.052 38.916 38.000 -0.227 0.000 1.343 116 I HN 0.372 nan 8.210 nan 0.000 0.458 117 Y N 2.773 123.098 120.300 0.041 0.000 2.650 117 Y HA 0.666 5.216 4.550 0.001 0.000 0.331 117 Y C -0.207 175.974 175.900 0.469 0.000 1.082 117 Y CA -1.357 56.869 58.100 0.210 0.000 1.171 117 Y CB 0.902 39.418 38.460 0.094 0.000 1.326 117 Y HN 0.378 nan 8.280 nan 0.000 0.513 118 N N 0.968 119.974 118.700 0.509 0.000 2.564 118 N HA 0.222 4.962 4.740 0.001 0.000 0.248 118 N C -0.218 175.417 175.510 0.209 0.000 0.986 118 N CA -0.446 52.751 53.050 0.244 0.000 0.921 118 N CB 1.356 39.881 38.487 0.064 0.000 1.136 118 N HN 0.693 nan 8.380 nan 0.000 0.509 119 K N 0.746 121.253 120.400 0.177 0.000 2.152 119 K HA -0.087 4.233 4.320 0.001 0.000 0.206 119 K C 0.783 177.439 176.600 0.094 0.000 1.048 119 K CA 1.254 57.643 56.287 0.171 0.000 0.933 119 K CB 0.262 32.835 32.500 0.121 0.000 0.721 119 K HN 0.530 nan 8.250 nan 0.000 0.447 120 D N 0.119 120.551 120.400 0.054 0.000 2.263 120 D HA -0.145 4.495 4.640 0.001 0.000 0.208 120 D C 1.545 177.862 176.300 0.029 0.000 0.971 120 D CA 1.132 55.147 54.000 0.025 0.000 0.867 120 D CB 0.165 40.963 40.800 -0.003 0.000 0.929 120 D HN 0.231 nan 8.370 nan 0.000 0.492 121 L N -0.495 120.757 121.223 0.049 0.000 2.547 121 L HA 0.179 4.519 4.340 0.001 0.000 0.218 121 L C 0.474 177.383 176.870 0.065 0.000 1.048 121 L CA 0.092 54.961 54.840 0.048 0.000 0.859 121 L CB 0.943 43.029 42.059 0.046 0.000 1.128 121 L HN -0.004 nan 8.230 nan 0.000 0.483 122 L N 1.784 123.067 121.223 0.100 0.000 2.381 122 L HA 0.619 4.959 4.340 0.001 0.000 0.274 122 L C -2.944 173.970 176.870 0.073 0.000 0.988 122 L CA -1.598 53.293 54.840 0.085 0.000 0.824 122 L CB 2.083 44.208 42.059 0.110 0.000 1.263 122 L HN -0.171 nan 8.230 nan 0.000 0.410 123 P HA 0.317 nan 4.420 nan 0.000 0.287 123 P C -0.286 176.965 177.300 -0.083 0.000 1.279 123 P CA -0.393 62.700 63.100 -0.011 0.000 0.867 123 P CB 0.772 32.467 31.700 -0.008 0.000 1.127 124 N N -0.372 118.261 118.700 -0.111 0.000 2.685 124 N HA -0.197 4.543 4.740 0.001 0.000 0.251 124 N C -1.709 173.657 175.510 -0.240 0.000 1.020 124 N CA 0.677 53.630 53.050 -0.163 0.000 0.762 124 N CB -2.448 35.979 38.487 -0.099 0.000 0.958 124 N HN 0.301 nan 8.380 nan 0.000 0.539 125 P HA -0.221 nan 4.420 nan 0.000 0.299 125 P C -1.759 175.411 177.300 -0.218 0.000 1.968 125 P CA 1.036 63.919 63.100 -0.362 0.000 1.764 125 P CB -1.146 30.213 31.700 -0.568 0.000 0.240 126 P HA 0.268 nan 4.420 nan 0.000 0.328 126 P C 0.422 177.617 177.300 -0.175 0.000 1.399 126 P CA 0.568 63.566 63.100 -0.171 0.000 0.872 126 P CB 0.426 32.015 31.700 -0.186 0.000 2.162 127 K N -3.869 116.429 120.400 -0.171 0.000 1.636 127 K HA 0.133 4.453 4.320 0.001 0.000 0.111 127 K C -0.445 176.081 176.600 -0.122 0.000 2.185 127 K CA 0.390 56.590 56.287 -0.144 0.000 1.003 127 K CB -0.521 31.917 32.500 -0.103 0.000 2.340 127 K HN 0.355 nan 8.250 nan 0.000 0.365 128 T N -1.183 113.302 114.554 -0.114 0.000 2.893 128 T HA 0.386 4.737 4.350 0.001 0.000 0.291 128 T C -0.119 174.544 174.700 -0.061 0.000 1.028 128 T CA -0.451 61.617 62.100 -0.053 0.000 0.995 128 T CB 0.526 69.390 68.868 -0.007 0.000 1.051 128 T HN 0.189 nan 8.240 nan 0.000 0.470 129 W N 1.659 122.947 121.300 -0.021 0.000 2.538 129 W HA 0.044 4.704 4.660 0.000 0.000 0.254 129 W C 1.747 178.317 176.519 0.085 0.000 1.249 129 W CA 0.366 57.696 57.345 -0.024 0.000 1.253 129 W CB 0.187 29.539 29.460 -0.179 0.000 1.130 129 W HN 0.760 nan 8.180 nan 0.000 0.618 130 E N -0.427 119.933 120.200 0.268 0.000 2.478 130 E HA -0.073 4.278 4.350 0.001 0.000 0.194 130 E C 1.466 178.193 176.600 0.212 0.000 1.045 130 E CA 0.633 57.229 56.400 0.326 0.000 0.868 130 E CB -0.048 29.766 29.700 0.190 0.000 0.885 130 E HN 0.332 nan 8.360 nan 0.000 0.505 131 E N 0.200 120.472 120.200 0.119 0.000 2.299 131 E HA -0.051 4.299 4.350 0.001 0.000 0.193 131 E C 1.471 178.093 176.600 0.036 0.000 0.998 131 E CA 0.320 56.749 56.400 0.048 0.000 0.851 131 E CB 0.168 29.863 29.700 -0.008 0.000 0.795 131 E HN 0.264 nan 8.360 nan 0.000 0.492 132 I N 0.820 121.429 120.570 0.066 0.000 2.493 132 I HA -0.085 4.085 4.170 0.001 0.000 0.254 132 I C -0.903 175.179 176.117 -0.058 0.000 1.160 132 I CA 0.839 62.156 61.300 0.029 0.000 1.445 132 I CB -2.343 35.711 38.000 0.089 0.000 1.086 132 I HN 0.010 nan 8.210 nan 0.000 0.433 133 P HA 0.008 nan 4.420 nan 0.000 0.217 133 P C 1.818 179.043 177.300 -0.124 0.000 1.154 133 P CA 1.716 64.539 63.100 -0.462 0.000 0.841 133 P CB 0.056 31.460 31.700 -0.494 0.000 0.788 134 A N -1.090 121.710 122.820 -0.033 0.000 2.125 134 A HA -0.150 4.171 4.320 0.001 0.000 0.219 134 A C 2.073 179.669 177.584 0.021 0.000 1.156 134 A CA 1.186 53.233 52.037 0.016 0.000 0.671 134 A CB -1.541 17.470 19.000 0.019 0.000 0.794 134 A HN 0.106 nan 8.150 nan 0.000 0.459 135 L N -0.425 120.805 121.223 0.010 0.000 2.068 135 L HA -0.052 4.289 4.340 0.001 0.000 0.204 135 L C 2.068 178.965 176.870 0.045 0.000 1.076 135 L CA 2.209 57.061 54.840 0.020 0.000 0.753 135 L CB -0.437 41.628 42.059 0.011 0.000 0.910 135 L HN 0.433 nan 8.230 nan 0.000 0.439 136 D N 0.035 120.473 120.400 0.065 0.000 2.088 136 D HA -0.262 4.378 4.640 0.001 0.000 0.191 136 D C 2.035 178.403 176.300 0.114 0.000 0.992 136 D CA 1.793 55.866 54.000 0.121 0.000 0.831 136 D CB -0.048 40.904 40.800 0.253 0.000 0.973 136 D HN 0.329 nan 8.370 nan 0.000 0.447 137 K N 0.571 121.053 120.400 0.136 0.000 2.519 137 K HA -0.112 4.209 4.320 0.001 0.000 0.196 137 K C 1.808 178.442 176.600 0.056 0.000 1.041 137 K CA 1.334 57.675 56.287 0.089 0.000 0.954 137 K CB -0.165 32.393 32.500 0.096 0.000 0.774 137 K HN 0.325 nan 8.250 nan 0.000 0.480 138 E N 0.803 121.034 120.200 0.053 0.000 2.102 138 E HA -0.042 4.308 4.350 0.001 0.000 0.190 138 E C 1.649 178.269 176.600 0.034 0.000 0.971 138 E CA 0.561 56.983 56.400 0.036 0.000 0.821 138 E CB 0.064 29.782 29.700 0.030 0.000 0.777 138 E HN 0.451 nan 8.360 nan 0.000 0.460 139 L N 0.283 121.531 121.223 0.041 0.000 2.221 139 L HA 0.073 4.413 4.340 0.001 0.000 0.202 139 L C 2.533 179.425 176.870 0.037 0.000 1.074 139 L CA 0.255 55.118 54.840 0.039 0.000 0.795 139 L CB -0.239 41.848 42.059 0.046 0.000 0.960 139 L HN -0.111 nan 8.230 nan 0.000 0.458 140 K N 0.986 121.413 120.400 0.045 0.000 2.280 140 K HA -0.089 4.232 4.320 0.001 0.000 0.202 140 K C 2.120 178.734 176.600 0.024 0.000 1.047 140 K CA 1.256 57.565 56.287 0.037 0.000 0.942 140 K CB -0.172 32.354 32.500 0.043 0.000 0.739 140 K HN 0.295 nan 8.250 nan 0.000 0.457 141 A N 1.945 124.780 122.820 0.026 0.000 1.933 141 A HA -0.196 4.124 4.320 0.001 0.000 0.218 141 A C 1.921 179.513 177.584 0.014 0.000 1.175 141 A CA 1.867 53.915 52.037 0.018 0.000 0.628 141 A CB -0.270 18.742 19.000 0.020 0.000 0.814 141 A HN 0.349 nan 8.150 nan 0.000 0.444 142 K N -0.993 119.417 120.400 0.016 0.000 2.437 142 K HA 0.356 4.676 4.320 0.001 0.000 0.198 142 K C 0.743 177.349 176.600 0.010 0.000 1.024 142 K CA 0.854 57.147 56.287 0.012 0.000 1.148 142 K CB -0.477 32.030 32.500 0.012 0.000 0.860 142 K HN 0.829 nan 8.250 nan 0.000 0.515 143 G N 0.567 109.374 108.800 0.011 0.000 2.131 143 G HA2 -0.212 3.748 3.960 0.001 0.000 0.223 143 G HA3 -0.212 3.748 3.960 0.001 0.000 0.223 143 G C -0.286 174.620 174.900 0.010 0.000 0.990 143 G CA 0.272 45.376 45.100 0.008 0.000 0.671 143 G HN 0.285 nan 8.290 nan 0.000 0.521 144 K N -0.264 120.146 120.400 0.017 0.000 2.359 144 K HA 0.864 5.184 4.320 0.001 0.000 0.261 144 K C 0.034 176.654 176.600 0.033 0.000 1.050 144 K CA -0.224 56.076 56.287 0.023 0.000 1.053 144 K CB 0.746 33.262 32.500 0.026 0.000 1.492 144 K HN 0.452 nan 8.250 nan 0.000 0.640 145 S N -1.355 114.372 115.700 0.046 0.000 2.541 145 S HA 0.559 5.029 4.470 0.001 0.000 0.280 145 S C 0.228 174.875 174.600 0.077 0.000 1.112 145 S CA -0.123 58.112 58.200 0.058 0.000 0.925 145 S CB 1.607 64.839 63.200 0.054 0.000 1.067 145 S HN 0.537 nan 8.310 nan 0.000 0.479 146 A N 3.354 126.226 122.820 0.086 0.000 1.854 146 A HA 0.446 4.766 4.320 0.001 0.000 0.214 146 A C 0.563 178.209 177.584 0.103 0.000 1.192 146 A CA 0.969 53.060 52.037 0.089 0.000 0.611 146 A CB -0.436 18.617 19.000 0.087 0.000 0.832 146 A HN 0.972 nan 8.150 nan 0.000 0.442 147 L N -2.500 118.787 121.223 0.107 0.000 2.469 147 L HA 0.773 5.113 4.340 0.001 0.000 0.256 147 L C -1.344 175.575 176.870 0.081 0.000 1.006 147 L CA -0.362 54.553 54.840 0.125 0.000 0.832 147 L CB 1.976 44.132 42.059 0.162 0.000 1.421 147 L HN 0.370 nan 8.230 nan 0.000 0.410 148 M N 3.546 123.201 119.600 0.092 0.000 2.389 148 M HA 0.483 4.963 4.480 0.001 0.000 0.291 148 M C -1.768 174.580 176.300 0.080 0.000 1.128 148 M CA -0.286 55.001 55.300 -0.021 0.000 0.942 148 M CB 2.045 34.650 32.600 0.008 0.000 1.783 148 M HN 0.612 nan 8.290 nan 0.000 0.501 149 F N -0.116 119.869 119.950 0.058 0.000 3.090 149 F HA 0.587 5.114 4.527 0.001 0.000 0.324 149 F C -0.666 175.119 175.800 -0.025 0.000 1.189 149 F CA -1.250 56.764 58.000 0.023 0.000 0.907 149 F CB 0.568 39.638 39.000 0.117 0.000 1.445 149 F HN 0.437 nan 8.300 nan 0.000 0.500 150 N N 1.361 120.216 118.700 0.258 0.000 2.406 150 N HA 0.187 4.928 4.740 0.001 0.000 0.269 150 N C 0.136 175.826 175.510 0.301 0.000 1.210 150 N CA 0.204 53.285 53.050 0.051 0.000 0.966 150 N CB 0.208 38.420 38.487 -0.459 0.000 1.293 150 N HN 0.751 nan 8.380 nan 0.000 0.491 151 L N 1.851 123.158 121.223 0.140 0.000 2.477 151 L HA 0.091 4.431 4.340 0.001 0.000 0.220 151 L C 2.279 179.241 176.870 0.154 0.000 1.106 151 L CA 0.249 55.188 54.840 0.166 0.000 0.851 151 L CB -0.088 41.962 42.059 -0.015 0.000 0.994 151 L HN 0.500 nan 8.230 nan 0.000 0.462 152 Q N 0.360 120.228 119.800 0.114 0.000 2.079 152 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 152 Q C 0.594 176.683 176.000 0.149 0.000 0.974 152 Q CA 1.105 56.970 55.803 0.104 0.000 0.840 152 Q CB 0.371 29.153 28.738 0.073 0.000 0.898 152 Q HN 0.410 nan 8.270 nan 0.000 0.430 153 E N -0.393 119.931 120.200 0.207 0.000 2.280 153 E HA 0.120 4.471 4.350 0.001 0.000 0.264 153 E C -1.808 175.032 176.600 0.399 0.000 1.064 153 E CA -1.660 54.918 56.400 0.296 0.000 0.900 153 E CB 1.083 31.017 29.700 0.389 0.000 1.123 153 E HN 0.105 nan 8.360 nan 0.000 0.418 154 P HA 0.000 nan 4.420 nan 0.000 0.260 154 P C 1.268 178.885 177.300 0.529 0.000 1.203 154 P CA 0.312 63.669 63.100 0.429 0.000 0.866 154 P CB 0.094 32.027 31.700 0.388 0.000 1.163 155 Y N 0.743 121.223 120.300 0.301 0.000 2.241 155 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 155 Y C 1.606 177.592 175.900 0.143 0.000 1.166 155 Y CA 1.726 59.913 58.100 0.145 0.000 1.203 155 Y CB -0.988 37.296 38.460 -0.294 0.000 0.977 155 Y HN -0.250 nan 8.280 nan 0.000 0.529 156 F N -0.763 119.346 119.950 0.266 0.000 2.416 156 F HA -0.044 4.483 4.527 0.000 0.000 0.296 156 F C 2.513 178.337 175.800 0.041 0.000 1.099 156 F CA 1.313 59.388 58.000 0.126 0.000 1.427 156 F CB -0.810 38.341 39.000 0.252 0.000 1.079 156 F HN 0.071 nan 8.300 nan 0.000 0.536 157 T N -2.951 111.817 114.554 0.356 0.000 2.978 157 T HA -0.199 4.151 4.350 0.001 0.000 0.262 157 T C 1.929 176.733 174.700 0.173 0.000 1.063 157 T CA 0.393 62.647 62.100 0.257 0.000 1.140 157 T CB -0.841 68.211 68.868 0.306 0.000 0.886 157 T HN 0.514 nan 8.240 nan 0.000 0.470 158 W N 2.906 124.253 121.300 0.079 0.000 2.325 158 W HA -0.081 4.579 4.660 0.001 0.000 0.299 158 W C -1.601 174.868 176.519 -0.083 0.000 1.215 158 W CA 1.101 58.480 57.345 0.056 0.000 1.244 158 W CB -1.210 28.386 29.460 0.226 0.000 1.140 158 W HN 0.274 nan 8.180 nan 0.000 0.523 159 P HA -0.266 nan 4.420 nan 0.000 0.220 159 P C 1.959 179.031 177.300 -0.380 0.000 1.155 159 P CA 2.222 65.221 63.100 -0.168 0.000 0.880 159 P CB -0.489 31.176 31.700 -0.058 0.000 0.790 160 L N -2.018 118.867 121.223 -0.563 0.000 2.102 160 L HA -0.040 4.300 4.340 0.001 0.000 0.202 160 L C 2.410 178.832 176.870 -0.747 0.000 1.076 160 L CA 0.810 55.127 54.840 -0.872 0.000 0.761 160 L CB -0.518 40.887 42.059 -1.089 0.000 0.921 160 L HN -0.135 nan 8.230 nan 0.000 0.444 161 I N 0.175 120.363 120.570 -0.636 0.000 2.113 161 I HA -0.379 3.791 4.170 0.001 0.000 0.242 161 I C 2.623 178.263 176.117 -0.796 0.000 1.064 161 I CA 1.703 62.616 61.300 -0.645 0.000 1.320 161 I CB -0.526 37.134 38.000 -0.567 0.000 1.028 161 I HN 0.252 nan 8.210 nan 0.000 0.406 162 A N 0.334 122.459 122.820 -1.157 0.000 2.066 162 A HA 0.037 4.358 4.320 0.001 0.000 0.218 162 A C 2.522 179.853 177.584 -0.422 0.000 1.157 162 A CA 1.247 52.725 52.037 -0.932 0.000 0.670 162 A CB -0.682 17.632 19.000 -1.143 0.000 0.804 162 A HN 0.442 nan 8.150 nan 0.000 0.453 163 A N -0.034 122.552 122.820 -0.389 0.000 1.896 163 A HA -0.199 4.121 4.320 0.001 0.000 0.220 163 A C 1.085 178.644 177.584 -0.041 0.000 1.206 163 A CA 1.903 53.837 52.037 -0.172 0.000 0.647 163 A CB -0.536 18.360 19.000 -0.173 0.000 0.828 163 A HN 0.448 nan 8.150 nan 0.000 0.455 164 D N -2.806 117.594 120.400 0.001 0.000 2.210 164 D HA 0.460 5.100 4.640 0.001 0.000 0.249 164 D C 1.427 177.716 176.300 -0.019 0.000 1.062 164 D CA 0.927 54.953 54.000 0.044 0.000 0.891 164 D CB 1.129 42.027 40.800 0.163 0.000 1.186 164 D HN 0.384 nan 8.370 nan 0.000 0.432 165 G N 3.192 112.009 108.800 0.028 0.000 3.191 165 G HA2 -0.361 3.600 3.960 0.001 0.000 0.357 165 G HA3 -0.361 3.600 3.960 0.001 0.000 0.357 165 G C 0.892 175.866 174.900 0.123 0.000 1.651 165 G CA 0.877 46.028 45.100 0.085 0.000 1.737 165 G HN 1.078 nan 8.290 nan 0.000 0.865 166 G N 0.618 109.396 108.800 -0.037 0.000 2.889 166 G HA2 0.341 4.302 3.960 0.001 0.000 0.299 166 G HA3 0.341 4.302 3.960 0.001 0.000 0.299 166 G C -0.049 174.879 174.900 0.046 0.000 0.318 166 G CA 1.418 46.434 45.100 -0.141 0.000 1.186 166 G HN 1.885 nan 8.290 nan 0.000 0.189 167 Y N -0.443 120.026 120.300 0.282 0.000 2.715 167 Y HA 0.823 5.373 4.550 0.001 0.000 0.331 167 Y C 0.685 176.879 175.900 0.490 0.000 1.197 167 Y CA -0.846 57.567 58.100 0.521 0.000 1.079 167 Y CB 0.293 38.912 38.460 0.265 0.000 1.298 167 Y HN 0.656 nan 8.280 nan 0.000 0.477 168 A N 0.864 123.885 122.820 0.334 0.000 3.470 168 A HA 0.419 4.739 4.320 0.001 0.000 0.174 168 A C -0.459 177.054 177.584 -0.118 0.000 1.652 168 A CA 0.065 51.919 52.037 -0.304 0.000 0.777 168 A CB -0.811 17.751 19.000 -0.730 0.000 1.128 168 A HN 0.552 nan 8.150 nan 0.000 0.452 169 F N 0.122 120.213 119.950 0.234 0.000 2.385 169 F HA 0.461 4.989 4.527 0.001 0.000 0.336 169 F C 0.554 176.622 175.800 0.446 0.000 1.100 169 F CA -0.556 57.643 58.000 0.331 0.000 1.116 169 F CB 0.967 40.089 39.000 0.204 0.000 1.166 169 F HN 0.307 nan 8.300 nan 0.000 0.511 170 K N 2.286 123.007 120.400 0.535 0.000 2.298 170 K HA 0.073 4.393 4.320 0.001 0.000 0.280 170 K C 0.528 177.248 176.600 0.200 0.000 1.032 170 K CA -0.315 56.066 56.287 0.157 0.000 0.958 170 K CB 0.530 32.981 32.500 -0.081 0.000 0.978 170 K HN 0.780 nan 8.250 nan 0.000 0.472 171 Y N 1.370 121.682 120.300 0.020 0.000 2.206 171 Y HA 0.104 4.654 4.550 0.000 0.000 0.292 171 Y C -0.161 175.679 175.900 -0.101 0.000 1.123 171 Y CA -0.155 57.857 58.100 -0.146 0.000 1.142 171 Y CB -0.025 38.212 38.460 -0.372 0.000 1.006 171 Y HN 0.562 nan 8.280 nan 0.000 0.518 172 E N 2.991 122.652 120.200 -0.898 0.000 3.702 172 E HA -0.258 4.092 4.350 0.001 0.000 0.159 172 E C -0.605 175.842 176.600 -0.256 0.000 1.963 172 E CA 1.121 57.188 56.400 -0.555 0.000 0.824 172 E CB -1.442 28.102 29.700 -0.260 0.000 1.065 172 E HN 0.995 nan 8.360 nan 0.000 0.346 173 N N 0.104 118.703 118.700 -0.168 0.000 2.610 173 N HA -0.237 4.503 4.740 0.001 0.000 0.271 173 N C 0.605 176.162 175.510 0.079 0.000 1.146 173 N CA 1.324 54.392 53.050 0.029 0.000 0.711 173 N CB -1.691 36.784 38.487 -0.020 0.000 0.883 173 N HN 1.203 nan 8.380 nan 0.000 0.548 174 G N 0.101 109.010 108.800 0.182 0.000 2.203 174 G HA2 -0.383 3.577 3.960 0.001 0.000 0.263 174 G HA3 -0.383 3.577 3.960 0.001 0.000 0.263 174 G C 0.083 174.961 174.900 -0.036 0.000 1.012 174 G CA 1.508 46.635 45.100 0.045 0.000 0.749 174 G HN 1.198 nan 8.290 nan 0.000 0.512 175 K N -2.092 118.268 120.400 -0.066 0.000 2.305 175 K HA 0.716 5.037 4.320 0.001 0.000 0.268 175 K C -1.409 175.046 176.600 -0.242 0.000 1.034 175 K CA -1.351 54.861 56.287 -0.125 0.000 0.879 175 K CB 1.205 33.671 32.500 -0.057 0.000 1.506 175 K HN 0.070 nan 8.250 nan 0.000 0.425 176 Y N 0.399 120.704 120.300 0.008 0.000 2.350 176 Y HA 0.226 4.776 4.550 0.000 0.000 0.338 176 Y C -0.938 174.955 175.900 -0.012 0.000 0.961 176 Y CA -0.626 57.488 58.100 0.024 0.000 1.100 176 Y CB 1.926 40.349 38.460 -0.062 0.000 1.179 176 Y HN 0.602 nan 8.280 nan 0.000 0.454 177 D N 3.624 124.141 120.400 0.196 0.000 2.365 177 D HA 0.201 4.841 4.640 0.001 0.000 0.237 177 D C 0.835 177.251 176.300 0.194 0.000 1.190 177 D CA 0.264 54.349 54.000 0.142 0.000 0.867 177 D CB 0.698 41.568 40.800 0.117 0.000 1.050 177 D HN 0.562 nan 8.370 nan 0.000 0.491 178 I N 3.195 123.817 120.570 0.087 0.000 2.493 178 I HA -0.212 3.958 4.170 0.001 0.000 0.254 178 I C 2.197 178.453 176.117 0.232 0.000 1.160 178 I CA 0.749 62.081 61.300 0.053 0.000 1.445 178 I CB -0.026 37.952 38.000 -0.037 0.000 1.086 178 I HN 0.231 nan 8.210 nan 0.000 0.433 179 K N -0.031 120.478 120.400 0.183 0.000 2.098 179 K HA -0.048 4.272 4.320 0.001 0.000 0.203 179 K C 0.867 177.586 176.600 0.197 0.000 1.051 179 K CA 0.701 57.087 56.287 0.165 0.000 0.957 179 K CB -0.430 32.134 32.500 0.105 0.000 0.738 179 K HN 0.129 nan 8.250 nan 0.000 0.447 180 D N 2.541 123.080 120.400 0.231 0.000 2.941 180 D HA 0.004 4.644 4.640 0.001 0.000 0.236 180 D C -0.771 175.708 176.300 0.297 0.000 1.147 180 D CA -0.032 54.117 54.000 0.248 0.000 0.975 180 D CB -0.474 40.478 40.800 0.253 0.000 1.162 180 D HN -0.226 nan 8.370 nan 0.000 0.444 181 V N 0.778 120.793 119.914 0.168 0.000 2.415 181 V HA 0.319 4.440 4.120 0.001 0.000 0.267 181 V C 1.470 177.464 176.094 -0.166 0.000 1.042 181 V CA -0.434 61.858 62.300 -0.013 0.000 1.000 181 V CB 1.120 32.908 31.823 -0.058 0.000 1.015 181 V HN 0.344 nan 8.190 nan 0.000 0.478 182 G N 3.790 112.263 108.800 -0.546 0.000 4.126 182 G HA2 0.428 4.388 3.960 0.001 0.000 0.282 182 G HA3 0.428 4.388 3.960 0.001 0.000 0.282 182 G C 0.510 175.071 174.900 -0.565 0.000 1.221 182 G CA 0.206 44.695 45.100 -1.019 0.000 1.527 182 G HN 0.662 nan 8.290 nan 0.000 0.612 183 V N -0.744 119.047 119.914 -0.206 0.000 2.804 183 V HA 0.133 4.253 4.120 0.001 0.000 0.218 183 V C 1.446 177.493 176.094 -0.078 0.000 1.159 183 V CA 0.647 62.918 62.300 -0.048 0.000 1.223 183 V CB -0.834 31.017 31.823 0.046 0.000 0.917 183 V HN 0.401 nan 8.190 nan 0.000 0.510 184 D N 2.054 122.420 120.400 -0.056 0.000 2.773 184 D HA 0.014 4.654 4.640 0.001 0.000 0.225 184 D C -0.051 176.224 176.300 -0.042 0.000 1.065 184 D CA 0.445 54.420 54.000 -0.042 0.000 1.308 184 D CB -1.353 39.429 40.800 -0.029 0.000 1.144 184 D HN 0.488 nan 8.370 nan 0.000 0.462 185 N N -0.478 118.191 118.700 -0.051 0.000 3.102 185 N HA 0.472 5.212 4.740 0.001 0.000 0.299 185 N C 1.067 176.565 175.510 -0.019 0.000 1.482 185 N CA -0.147 52.882 53.050 -0.034 0.000 0.785 185 N CB 0.879 39.336 38.487 -0.049 0.000 1.680 185 N HN 0.119 nan 8.380 nan 0.000 0.594 186 A N 0.475 123.295 122.820 -0.000 0.000 1.882 186 A HA -0.204 4.116 4.320 0.001 0.000 0.220 186 A C 1.902 179.492 177.584 0.010 0.000 1.253 186 A CA 3.005 55.049 52.037 0.011 0.000 0.664 186 A CB -1.563 17.449 19.000 0.020 0.000 0.838 186 A HN 0.723 nan 8.150 nan 0.000 0.460 187 G N -1.316 107.485 108.800 0.002 0.000 2.418 187 G HA2 0.029 3.990 3.960 0.001 0.000 0.217 187 G HA3 0.029 3.990 3.960 0.001 0.000 0.217 187 G C 1.732 176.595 174.900 -0.061 0.000 1.158 187 G CA 1.591 46.687 45.100 -0.008 0.000 0.771 187 G HN 0.983 nan 8.290 nan 0.000 0.545 188 A N 0.686 123.451 122.820 -0.093 0.000 1.930 188 A HA 0.063 4.383 4.320 0.001 0.000 0.217 188 A C 2.365 179.901 177.584 -0.080 0.000 1.175 188 A CA 1.705 53.665 52.037 -0.128 0.000 0.627 188 A CB -0.224 18.713 19.000 -0.104 0.000 0.815 188 A HN 0.252 nan 8.150 nan 0.000 0.443 189 K N 0.007 120.386 120.400 -0.034 0.000 1.977 189 K HA -0.161 4.160 4.320 0.001 0.000 0.218 189 K C 2.257 178.866 176.600 0.015 0.000 1.051 189 K CA 1.613 57.896 56.287 -0.007 0.000 0.953 189 K CB -0.874 31.632 32.500 0.010 0.000 0.727 189 K HN 0.416 nan 8.250 nan 0.000 0.445 190 A N 1.227 124.084 122.820 0.063 0.000 2.066 190 A HA -0.002 4.318 4.320 0.001 0.000 0.218 190 A C 2.404 180.064 177.584 0.127 0.000 1.157 190 A CA 1.724 53.856 52.037 0.159 0.000 0.670 190 A CB -0.957 18.181 19.000 0.230 0.000 0.804 190 A HN 0.444 nan 8.150 nan 0.000 0.453 191 G N 0.136 108.900 108.800 -0.060 0.000 2.587 191 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 191 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 191 G C 1.511 176.207 174.900 -0.340 0.000 1.240 191 G CA 1.034 45.869 45.100 -0.441 0.000 0.794 191 G HN 0.365 nan 8.290 nan 0.000 0.580 192 L N 0.971 122.087 121.223 -0.178 0.000 2.046 192 L HA -0.083 4.258 4.340 0.001 0.000 0.208 192 L C 2.922 179.775 176.870 -0.029 0.000 1.077 192 L CA 2.586 57.367 54.840 -0.097 0.000 0.747 192 L CB -1.393 40.630 42.059 -0.059 0.000 0.896 192 L HN 0.258 nan 8.230 nan 0.000 0.432 193 T N 0.101 114.659 114.554 0.007 0.000 2.653 193 T HA -0.298 4.052 4.350 0.001 0.000 0.268 193 T C 1.639 176.383 174.700 0.073 0.000 1.035 193 T CA 1.984 64.112 62.100 0.047 0.000 1.154 193 T CB -0.640 68.275 68.868 0.078 0.000 0.862 193 T HN 0.361 nan 8.240 nan 0.000 0.441 194 F N 1.368 121.287 119.950 -0.052 0.000 2.063 194 F HA -0.213 4.315 4.527 0.001 0.000 0.298 194 F C 2.100 177.881 175.800 -0.031 0.000 1.109 194 F CA 1.420 59.401 58.000 -0.032 0.000 1.212 194 F CB -0.456 38.445 39.000 -0.165 0.000 0.973 194 F HN 0.079 nan 8.300 nan 0.000 0.480 195 L N -0.192 121.075 121.223 0.074 0.000 2.046 195 L HA -0.171 4.169 4.340 0.001 0.000 0.208 195 L C 2.139 179.001 176.870 -0.013 0.000 1.077 195 L CA 1.662 56.525 54.840 0.038 0.000 0.747 195 L CB -0.837 41.252 42.059 0.051 0.000 0.896 195 L HN 0.061 nan 8.230 nan 0.000 0.432 196 V N -0.217 119.688 119.914 -0.014 0.000 2.407 196 V HA -0.255 3.865 4.120 0.001 0.000 0.248 196 V C 2.006 178.076 176.094 -0.039 0.000 1.055 196 V CA 1.871 64.161 62.300 -0.017 0.000 1.049 196 V CB -0.845 30.973 31.823 -0.007 0.000 0.662 196 V HN 0.446 nan 8.190 nan 0.000 0.455 197 D N -0.504 119.851 120.400 -0.075 0.000 2.350 197 D HA -0.047 4.594 4.640 0.001 0.000 0.216 197 D C 1.933 178.170 176.300 -0.106 0.000 0.968 197 D CA 0.630 54.570 54.000 -0.101 0.000 0.894 197 D CB 0.060 40.778 40.800 -0.137 0.000 0.909 197 D HN 0.269 nan 8.370 nan 0.000 0.520 198 L N -0.223 120.931 121.223 -0.116 0.000 2.121 198 L HA 0.065 4.406 4.340 0.001 0.000 0.200 198 L C 2.219 179.124 176.870 0.059 0.000 1.077 198 L CA 0.646 55.496 54.840 0.017 0.000 0.766 198 L CB -0.474 41.569 42.059 -0.027 0.000 0.931 198 L HN 0.039 nan 8.230 nan 0.000 0.452 199 I N 0.772 121.344 120.570 0.004 0.000 2.286 199 I HA -0.318 3.852 4.170 0.001 0.000 0.248 199 I C 2.553 178.648 176.117 -0.036 0.000 1.115 199 I CA 1.362 62.654 61.300 -0.014 0.000 1.392 199 I CB -0.217 37.775 38.000 -0.014 0.000 1.065 199 I HN 0.322 nan 8.210 nan 0.000 0.418 200 K N 0.615 120.994 120.400 -0.034 0.000 2.211 200 K HA -0.158 4.163 4.320 0.001 0.000 0.203 200 K C 1.472 178.032 176.600 -0.068 0.000 1.050 200 K CA 1.593 57.855 56.287 -0.042 0.000 0.945 200 K CB -0.390 32.092 32.500 -0.030 0.000 0.732 200 K HN 0.297 nan 8.250 nan 0.000 0.451 201 N N 0.468 119.118 118.700 -0.083 0.000 2.295 201 N HA 0.041 4.781 4.740 0.001 0.000 0.221 201 N C -0.535 174.712 175.510 -0.438 0.000 1.129 201 N CA -0.108 52.823 53.050 -0.198 0.000 0.836 201 N CB 0.193 38.628 38.487 -0.088 0.000 1.040 201 N HN 0.094 nan 8.380 nan 0.000 0.494 202 K N -0.951 119.307 120.400 -0.237 0.000 3.495 202 K HA -0.263 4.057 4.320 0.001 0.000 0.315 202 K C 0.497 176.990 176.600 -0.178 0.000 1.301 202 K CA 1.366 57.536 56.287 -0.196 0.000 0.985 202 K CB -1.983 30.408 32.500 -0.181 0.000 1.244 202 K HN 0.599 nan 8.250 nan 0.000 0.433 203 H N -0.767 118.287 119.070 -0.026 0.000 2.387 203 H HA 0.073 4.629 4.556 0.000 0.000 0.299 203 H C 1.293 176.610 175.328 -0.018 0.000 1.090 203 H CA 1.369 57.410 56.048 -0.012 0.000 1.332 203 H CB 0.121 29.880 29.762 -0.004 0.000 1.386 203 H HN 0.083 nan 8.280 nan 0.000 0.516 204 M N -0.116 119.530 119.600 0.077 0.000 2.705 204 M HA 0.176 4.656 4.480 0.001 0.000 0.311 204 M C 0.368 176.645 176.300 -0.038 0.000 1.214 204 M CA -0.502 54.795 55.300 -0.006 0.000 0.920 204 M CB 1.972 34.553 32.600 -0.032 0.000 1.687 204 M HN 0.253 nan 8.290 nan 0.000 0.481 205 N N -0.632 118.027 118.700 -0.068 0.000 2.620 205 N HA 0.615 5.355 4.740 0.001 0.000 0.307 205 N C -0.167 175.310 175.510 -0.056 0.000 1.316 205 N CA 0.306 53.322 53.050 -0.056 0.000 0.931 205 N CB 1.692 40.146 38.487 -0.054 0.000 1.116 205 N HN 0.633 nan 8.380 nan 0.000 0.573 206 A N -0.323 122.474 122.820 -0.039 0.000 1.817 206 A HA 0.176 4.496 4.320 0.001 0.000 0.204 206 A C 1.114 178.691 177.584 -0.013 0.000 1.741 206 A CA 0.156 52.180 52.037 -0.022 0.000 1.196 206 A CB -0.242 18.751 19.000 -0.012 0.000 1.211 206 A HN 0.634 nan 8.150 nan 0.000 0.450 207 D N 1.480 121.873 120.400 -0.013 0.000 2.309 207 D HA 0.012 4.652 4.640 0.001 0.000 0.212 207 D C 0.253 176.551 176.300 -0.004 0.000 0.968 207 D CA 1.185 55.183 54.000 -0.004 0.000 0.882 207 D CB -0.463 40.334 40.800 -0.004 0.000 0.918 207 D HN 0.344 nan 8.370 nan 0.000 0.503 208 T N 1.641 116.181 114.554 -0.023 0.000 2.704 208 T HA -0.039 4.311 4.350 0.001 0.000 0.271 208 T C 0.183 174.880 174.700 -0.006 0.000 1.000 208 T CA 0.221 62.301 62.100 -0.033 0.000 1.216 208 T CB 0.396 69.211 68.868 -0.089 0.000 0.961 208 T HN 0.053 nan 8.240 nan 0.000 0.515 209 D N 0.196 120.601 120.400 0.008 0.000 2.539 209 D HA 0.238 4.878 4.640 0.001 0.000 0.280 209 D C 0.920 177.245 176.300 0.041 0.000 1.208 209 D CA -0.827 53.197 54.000 0.040 0.000 1.088 209 D CB 0.468 41.300 40.800 0.054 0.000 1.149 209 D HN 0.495 nan 8.370 nan 0.000 0.596 210 Y N 0.048 120.316 120.300 -0.055 0.000 2.243 210 Y HA -0.082 4.468 4.550 0.001 0.000 0.293 210 Y C 2.288 178.191 175.900 0.006 0.000 1.124 210 Y CA 1.846 59.905 58.100 -0.069 0.000 1.159 210 Y CB -0.040 38.385 38.460 -0.058 0.000 1.008 210 Y HN 0.289 nan 8.280 nan 0.000 0.527 211 S N 1.264 117.013 115.700 0.081 0.000 2.359 211 S HA -0.229 4.241 4.470 0.001 0.000 0.223 211 S C 1.841 176.413 174.600 -0.047 0.000 1.039 211 S CA 1.799 60.015 58.200 0.027 0.000 1.042 211 S CB -0.699 62.541 63.200 0.067 0.000 0.915 211 S HN 0.489 nan 8.310 nan 0.000 0.439 212 I N 2.670 123.222 120.570 -0.029 0.000 2.361 212 I HA -0.102 4.069 4.170 0.001 0.000 0.251 212 I C 2.707 178.796 176.117 -0.047 0.000 1.133 212 I CA 1.169 62.452 61.300 -0.028 0.000 1.413 212 I CB -2.260 35.729 38.000 -0.018 0.000 1.073 212 I HN 0.259 nan 8.210 nan 0.000 0.424 213 A N 1.088 123.847 122.820 -0.103 0.000 1.858 213 A HA -0.240 4.080 4.320 0.001 0.000 0.216 213 A C 2.447 179.976 177.584 -0.091 0.000 1.190 213 A CA 1.951 53.926 52.037 -0.104 0.000 0.617 213 A CB -0.745 18.145 19.000 -0.182 0.000 0.827 213 A HN 0.500 nan 8.150 nan 0.000 0.443 214 E N -0.511 119.559 120.200 -0.217 0.000 2.015 214 E HA -0.068 4.282 4.350 0.001 0.000 0.191 214 E C 2.275 178.881 176.600 0.009 0.000 0.991 214 E CA 0.938 57.273 56.400 -0.108 0.000 0.802 214 E CB -0.274 29.312 29.700 -0.191 0.000 0.759 214 E HN 0.499 nan 8.360 nan 0.000 0.447 215 A N 1.205 124.017 122.820 -0.014 0.000 1.917 215 A HA -0.222 4.098 4.320 0.001 0.000 0.219 215 A C 2.351 179.944 177.584 0.015 0.000 1.182 215 A CA 2.226 54.266 52.037 0.005 0.000 0.633 215 A CB -0.875 18.126 19.000 0.002 0.000 0.819 215 A HN 0.424 nan 8.150 nan 0.000 0.448 216 A N -1.399 121.440 122.820 0.031 0.000 1.873 216 A HA 0.013 4.333 4.320 0.001 0.000 0.215 216 A C 2.066 179.696 177.584 0.077 0.000 1.186 216 A CA 1.546 53.610 52.037 0.044 0.000 0.616 216 A CB -0.751 18.277 19.000 0.046 0.000 0.823 216 A HN 0.730 nan 8.150 nan 0.000 0.442 217 F N 1.656 121.595 119.950 -0.019 0.000 2.216 217 F HA -0.168 4.359 4.527 0.000 0.000 0.300 217 F C 1.872 177.654 175.800 -0.030 0.000 1.085 217 F CA 1.872 59.865 58.000 -0.011 0.000 1.326 217 F CB -0.533 38.468 39.000 0.000 0.000 1.027 217 F HN 0.334 nan 8.300 nan 0.000 0.497 218 N N 0.495 119.154 118.700 -0.068 0.000 2.244 218 N HA -0.174 4.566 4.740 0.001 0.000 0.183 218 N C 1.077 176.474 175.510 -0.187 0.000 1.016 218 N CA 1.162 54.118 53.050 -0.156 0.000 0.866 218 N CB -0.264 38.200 38.487 -0.038 0.000 0.980 218 N HN 0.406 nan 8.380 nan 0.000 0.430 219 K N 0.261 120.582 120.400 -0.132 0.000 2.520 219 K HA 0.221 4.541 4.320 0.001 0.000 0.205 219 K C 0.806 177.331 176.600 -0.127 0.000 1.035 219 K CA 0.419 56.642 56.287 -0.107 0.000 1.188 219 K CB 0.445 32.910 32.500 -0.058 0.000 0.894 219 K HN 0.083 nan 8.250 nan 0.000 0.497 220 G N 0.764 109.437 108.800 -0.212 0.000 2.184 220 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 220 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 220 G C -0.148 174.685 174.900 -0.112 0.000 0.975 220 G CA 0.248 45.232 45.100 -0.194 0.000 0.642 220 G HN 0.444 nan 8.290 nan 0.000 0.536 221 E N 0.346 120.502 120.200 -0.072 0.000 2.349 221 E HA 0.478 4.828 4.350 0.001 0.000 0.262 221 E C 0.929 177.560 176.600 0.052 0.000 1.088 221 E CA 0.402 56.798 56.400 -0.006 0.000 0.899 221 E CB 0.375 30.076 29.700 0.002 0.000 1.044 221 E HN 0.354 nan 8.360 nan 0.000 0.420 222 T N 0.927 115.534 114.554 0.088 0.000 2.713 222 T HA -0.160 4.191 4.350 0.001 0.000 0.482 222 T C -0.219 174.656 174.700 0.291 0.000 0.789 222 T CA 0.715 62.909 62.100 0.157 0.000 2.526 222 T CB -0.798 68.161 68.868 0.152 0.000 1.658 222 T HN 0.542 nan 8.240 nan 0.000 0.523 223 A N 4.239 127.203 122.820 0.241 0.000 3.056 223 A HA 0.637 4.958 4.320 0.001 0.000 0.274 223 A C 0.471 178.251 177.584 0.326 0.000 1.661 223 A CA -0.102 52.145 52.037 0.350 0.000 1.363 223 A CB -0.196 18.933 19.000 0.215 0.000 1.139 223 A HN 0.734 nan 8.150 nan 0.000 0.598 224 M N 0.569 120.354 119.600 0.307 0.000 2.735 224 M HA 0.127 4.607 4.480 0.001 0.000 0.115 224 M C -0.867 175.462 176.300 0.048 0.000 0.876 224 M CA 0.025 55.399 55.300 0.123 0.000 0.642 224 M CB 0.647 33.314 32.600 0.112 0.000 2.982 224 M HN 0.391 nan 8.290 nan 0.000 0.296 225 T N 2.948 117.391 114.554 -0.185 0.000 2.907 225 T HA 0.941 5.291 4.350 0.001 0.000 0.292 225 T C -1.289 173.369 174.700 -0.070 0.000 1.043 225 T CA -0.362 61.669 62.100 -0.116 0.000 1.003 225 T CB 1.189 69.886 68.868 -0.284 0.000 1.084 225 T HN 0.403 nan 8.240 nan 0.000 0.483 226 I N 4.647 125.273 120.570 0.095 0.000 2.418 226 I HA 0.560 4.731 4.170 0.001 0.000 0.287 226 I C 0.230 176.466 176.117 0.199 0.000 1.008 226 I CA -0.367 60.990 61.300 0.094 0.000 1.104 226 I CB 1.688 39.722 38.000 0.056 0.000 1.264 226 I HN 0.515 nan 8.210 nan 0.000 0.438 227 N N 2.610 121.395 118.700 0.141 0.000 3.106 227 N HA 0.615 5.355 4.740 0.001 0.000 0.253 227 N C -0.983 174.423 175.510 -0.175 0.000 1.506 227 N CA -0.539 52.615 53.050 0.174 0.000 0.876 227 N CB 2.511 41.083 38.487 0.142 0.000 1.452 227 N HN 0.635 nan 8.380 nan 0.000 0.542 228 G N 0.004 108.290 108.800 -0.856 0.000 2.597 228 G HA2 0.472 4.432 3.960 0.001 0.000 0.317 228 G HA3 0.472 4.432 3.960 0.001 0.000 0.317 228 G C -1.983 171.939 174.900 -1.629 0.000 1.230 228 G CA -1.148 43.132 45.100 -1.367 0.000 0.996 228 G HN 0.273 nan 8.290 nan 0.000 0.490 229 P HA -0.162 nan 4.420 nan 0.000 0.219 229 P C 1.231 178.012 177.300 -0.864 0.000 1.145 229 P CA 1.632 63.690 63.100 -1.737 0.000 0.813 229 P CB -0.015 30.918 31.700 -1.279 0.000 0.771 230 W N -1.246 119.901 121.300 -0.256 0.000 2.611 230 W HA 0.226 4.886 4.660 0.000 0.000 0.251 230 W C 1.524 178.076 176.519 0.055 0.000 1.265 230 W CA 0.728 58.029 57.345 -0.073 0.000 1.295 230 W CB -1.508 27.933 29.460 -0.032 0.000 1.129 230 W HN -0.102 nan 8.180 nan 0.000 0.630 231 A N -1.103 121.695 122.820 -0.037 0.000 2.343 231 A HA 0.203 4.524 4.320 0.001 0.000 0.223 231 A C 1.297 179.027 177.584 0.243 0.000 1.214 231 A CA -0.152 51.986 52.037 0.168 0.000 0.900 231 A CB -0.957 18.136 19.000 0.156 0.000 0.942 231 A HN 0.271 nan 8.150 nan 0.000 0.507 232 W N 1.789 123.091 121.300 0.004 0.000 2.325 232 W HA -0.233 4.427 4.660 0.000 0.000 0.299 232 W C 2.689 179.236 176.519 0.046 0.000 1.215 232 W CA 1.484 58.864 57.345 0.058 0.000 1.244 232 W CB -1.090 28.420 29.460 0.083 0.000 1.140 232 W HN 0.551 nan 8.180 nan 0.000 0.523 233 S N -0.104 115.760 115.700 0.274 0.000 2.402 233 S HA -0.169 4.302 4.470 0.001 0.000 0.229 233 S C 1.232 175.891 174.600 0.099 0.000 1.021 233 S CA 1.362 59.661 58.200 0.164 0.000 0.974 233 S CB -0.973 62.313 63.200 0.144 0.000 0.800 233 S HN 0.371 nan 8.310 nan 0.000 0.484 234 N N 0.877 119.640 118.700 0.105 0.000 2.370 234 N HA 0.279 5.019 4.740 0.001 0.000 0.198 234 N C 0.590 176.097 175.510 -0.004 0.000 1.156 234 N CA 0.151 53.240 53.050 0.065 0.000 0.839 234 N CB 0.198 38.751 38.487 0.109 0.000 0.989 234 N HN 0.382 nan 8.380 nan 0.000 0.468 235 I N 0.097 120.617 120.570 -0.084 0.000 3.790 235 I HA -0.013 4.157 4.170 0.001 0.000 0.305 235 I C 1.157 177.119 176.117 -0.258 0.000 1.253 235 I CA 0.627 61.755 61.300 -0.287 0.000 1.355 235 I CB -0.548 37.002 38.000 -0.750 0.000 1.137 235 I HN 0.150 nan 8.210 nan 0.000 0.435 236 D N 0.722 121.049 120.400 -0.123 0.000 2.234 236 D HA -0.092 4.548 4.640 0.001 0.000 0.205 236 D C 1.752 178.031 176.300 -0.035 0.000 0.962 236 D CA 1.016 54.987 54.000 -0.049 0.000 0.855 236 D CB -0.525 40.284 40.800 0.014 0.000 0.951 236 D HN 0.187 nan 8.370 nan 0.000 0.500 237 T N 1.250 115.789 114.554 -0.025 0.000 2.622 237 T HA -0.148 4.203 4.350 0.001 0.000 0.266 237 T C 2.296 176.974 174.700 -0.036 0.000 1.047 237 T CA 1.921 64.013 62.100 -0.015 0.000 1.159 237 T CB -0.402 68.468 68.868 0.004 0.000 0.863 237 T HN 0.125 nan 8.240 nan 0.000 0.422 238 S N 0.506 116.169 115.700 -0.062 0.000 2.368 238 S HA -0.018 4.452 4.470 0.001 0.000 0.225 238 S C 0.976 175.521 174.600 -0.092 0.000 1.030 238 S CA 0.970 59.120 58.200 -0.084 0.000 0.999 238 S CB -0.302 62.824 63.200 -0.122 0.000 0.844 238 S HN 0.523 nan 8.310 nan 0.000 0.459 239 K N 0.787 121.124 120.400 -0.104 0.000 4.278 239 K HA -0.121 4.199 4.320 0.001 0.000 0.306 239 K C -1.242 175.292 176.600 -0.110 0.000 1.041 239 K CA 0.556 56.790 56.287 -0.088 0.000 0.957 239 K CB -2.016 30.453 32.500 -0.051 0.000 1.522 239 K HN 0.242 nan 8.250 nan 0.000 0.437 240 V N 0.694 120.511 119.914 -0.162 0.000 2.380 240 V HA 0.475 4.595 4.120 0.001 0.000 0.286 240 V C 0.343 176.390 176.094 -0.078 0.000 1.015 240 V CA -1.058 61.140 62.300 -0.171 0.000 0.834 240 V CB 1.741 33.374 31.823 -0.317 0.000 1.009 240 V HN 0.421 nan 8.190 nan 0.000 0.428 241 N N 4.832 123.528 118.700 -0.006 0.000 2.292 241 N HA 0.008 4.748 4.740 0.001 0.000 0.284 241 N C -0.472 175.111 175.510 0.121 0.000 1.387 241 N CA 0.618 53.711 53.050 0.072 0.000 0.961 241 N CB -0.340 38.161 38.487 0.023 0.000 1.356 241 N HN 0.883 nan 8.380 nan 0.000 0.491 242 Y N 1.159 121.375 120.300 -0.140 0.000 2.675 242 Y HA 0.937 5.487 4.550 0.000 0.000 0.328 242 Y C 0.658 176.330 175.900 -0.381 0.000 1.092 242 Y CA -1.592 56.363 58.100 -0.242 0.000 1.190 242 Y CB 0.666 39.063 38.460 -0.104 0.000 1.350 242 Y HN 0.438 nan 8.280 nan 0.000 0.525 243 G N -1.451 106.821 108.800 -0.879 0.000 2.368 243 G HA2 0.483 4.444 3.960 0.001 0.000 0.302 243 G HA3 0.483 4.444 3.960 0.001 0.000 0.302 243 G C -1.431 172.979 174.900 -0.817 0.000 1.329 243 G CA -0.321 44.115 45.100 -1.106 0.000 0.935 243 G HN 1.647 nan 8.290 nan 0.000 0.590 244 V N -1.243 118.424 119.914 -0.411 0.000 3.411 244 V HA 0.210 4.331 4.120 0.001 0.000 0.484 244 V C 0.291 176.450 176.094 0.107 0.000 0.682 244 V CA 1.597 63.844 62.300 -0.089 0.000 2.023 244 V CB -0.844 30.835 31.823 -0.239 0.000 2.468 244 V HN 2.327 nan 8.190 nan 0.000 0.502 245 T N 3.420 118.090 114.554 0.193 0.000 2.711 245 T HA 0.591 4.941 4.350 0.001 0.000 0.302 245 T C -0.558 174.169 174.700 0.044 0.000 1.373 245 T CA 0.260 62.428 62.100 0.113 0.000 1.000 245 T CB 1.958 70.888 68.868 0.104 0.000 1.483 245 T HN 1.459 nan 8.240 nan 0.000 0.499 246 V N 3.084 122.999 119.914 0.002 0.000 2.788 246 V HA 0.287 4.407 4.120 0.001 0.000 0.307 246 V C 0.287 176.355 176.094 -0.043 0.000 1.069 246 V CA 0.234 62.525 62.300 -0.014 0.000 1.173 246 V CB -0.064 31.743 31.823 -0.026 0.000 0.925 246 V HN 0.693 nan 8.190 nan 0.000 0.492 247 L N 7.999 129.207 121.223 -0.026 0.000 2.467 247 L HA 0.279 4.620 4.340 0.001 0.000 0.270 247 L C -1.969 174.833 176.870 -0.114 0.000 1.205 247 L CA -1.309 53.496 54.840 -0.058 0.000 0.828 247 L CB -0.052 42.045 42.059 0.063 0.000 1.101 247 L HN 0.535 nan 8.230 nan 0.000 0.479 248 P HA 0.067 nan 4.420 nan 0.000 0.270 248 P C -0.871 176.408 177.300 -0.035 0.000 1.223 248 P CA -0.370 62.510 63.100 -0.366 0.000 0.785 248 P CB 0.436 31.614 31.700 -0.871 0.000 0.923 249 T N -0.999 113.592 114.554 0.063 0.000 2.770 249 T HA 0.466 4.816 4.350 0.001 0.000 0.297 249 T C -0.578 174.280 174.700 0.263 0.000 0.997 249 T CA -0.624 61.586 62.100 0.183 0.000 0.949 249 T CB -0.338 68.561 68.868 0.052 0.000 0.941 249 T HN 0.144 nan 8.240 nan 0.000 0.457 250 F N 3.887 123.947 119.950 0.184 0.000 2.420 250 F HA 0.470 4.997 4.527 0.000 0.000 0.352 250 F C 1.006 176.753 175.800 -0.088 0.000 1.108 250 F CA -0.621 57.353 58.000 -0.043 0.000 1.162 250 F CB 0.796 39.594 39.000 -0.337 0.000 1.118 250 F HN 0.830 nan 8.300 nan 0.000 0.510 251 K N 4.797 124.748 120.400 -0.749 0.000 3.096 251 K HA -0.186 4.135 4.320 0.001 0.000 0.266 251 K C 0.846 177.296 176.600 -0.250 0.000 1.043 251 K CA 1.063 57.000 56.287 -0.584 0.000 0.758 251 K CB -1.414 30.642 32.500 -0.740 0.000 1.260 251 K HN 1.496 nan 8.250 nan 0.000 0.481 252 G N -1.298 107.410 108.800 -0.154 0.000 2.451 252 G HA2 -0.401 3.559 3.960 0.001 0.000 0.253 252 G HA3 -0.401 3.559 3.960 0.001 0.000 0.253 252 G C -0.092 174.783 174.900 -0.041 0.000 1.033 252 G CA 0.669 45.723 45.100 -0.077 0.000 0.633 252 G HN 0.449 nan 8.290 nan 0.000 0.537 253 Q N 1.992 121.764 119.800 -0.046 0.000 2.311 253 Q HA 0.288 4.629 4.340 0.001 0.000 0.272 253 Q C -1.998 174.027 176.000 0.042 0.000 1.012 253 Q CA -1.281 54.519 55.803 -0.005 0.000 0.891 253 Q CB 0.840 29.579 28.738 0.001 0.000 1.201 253 Q HN 0.408 nan 8.270 nan 0.000 0.391 254 P HA -0.023 nan 4.420 nan 0.000 0.269 254 P C -0.562 176.775 177.300 0.063 0.000 1.209 254 P CA 0.058 63.185 63.100 0.045 0.000 0.776 254 P CB 0.548 32.252 31.700 0.008 0.000 0.876 255 S N 2.556 118.332 115.700 0.126 0.000 2.573 255 S HA 0.124 4.594 4.470 0.001 0.000 0.277 255 S C 0.460 175.061 174.600 0.003 0.000 1.346 255 S CA -0.260 58.004 58.200 0.106 0.000 1.034 255 S CB 0.069 63.450 63.200 0.301 0.000 0.879 255 S HN 0.334 nan 8.310 nan 0.000 0.528 256 K N 2.874 123.223 120.400 -0.084 0.000 2.530 256 K HA 0.383 4.704 4.320 0.001 0.000 0.230 256 K C -2.769 173.788 176.600 -0.072 0.000 1.002 256 K CA -2.017 54.211 56.287 -0.098 0.000 1.014 256 K CB 1.376 33.782 32.500 -0.157 0.000 1.286 256 K HN 0.407 nan 8.250 nan 0.000 0.480 257 P HA 0.361 nan 4.420 nan 0.000 0.283 257 P C -0.541 176.748 177.300 -0.019 0.000 1.271 257 P CA -0.654 62.447 63.100 0.001 0.000 0.841 257 P CB 0.739 32.450 31.700 0.019 0.000 1.122 258 F N -0.344 119.656 119.950 0.082 0.000 2.379 258 F HA 0.330 4.857 4.527 0.000 0.000 0.332 258 F C 0.425 176.331 175.800 0.178 0.000 1.096 258 F CA -0.195 57.895 58.000 0.149 0.000 1.105 258 F CB 1.154 40.270 39.000 0.192 0.000 1.189 258 F HN -0.073 nan 8.300 nan 0.000 0.515 259 V N 1.841 122.043 119.914 0.479 0.000 2.495 259 V HA 0.684 4.805 4.120 0.001 0.000 0.298 259 V C 0.017 176.318 176.094 0.344 0.000 1.031 259 V CA -0.780 61.713 62.300 0.322 0.000 0.871 259 V CB 1.572 33.540 31.823 0.241 0.000 0.988 259 V HN 0.857 nan 8.190 nan 0.000 0.432 260 G N 3.642 112.599 108.800 0.261 0.000 2.605 260 G HA2 0.570 4.530 3.960 0.001 0.000 0.304 260 G HA3 0.570 4.530 3.960 0.001 0.000 0.304 260 G C -0.936 174.042 174.900 0.130 0.000 1.333 260 G CA -0.362 44.904 45.100 0.275 0.000 0.973 260 G HN 0.515 nan 8.290 nan 0.000 0.507 261 V N 3.952 123.902 119.914 0.060 0.000 2.465 261 V HA 0.152 4.273 4.120 0.001 0.000 0.279 261 V C 1.253 177.369 176.094 0.036 0.000 1.045 261 V CA -0.577 61.696 62.300 -0.044 0.000 0.938 261 V CB 1.481 33.179 31.823 -0.208 0.000 0.986 261 V HN 0.715 nan 8.190 nan 0.000 0.467 262 L N 4.927 126.151 121.223 0.002 0.000 1.925 262 L HA 0.134 4.474 4.340 0.001 0.000 0.214 262 L C 1.283 178.216 176.870 0.106 0.000 1.091 262 L CA 2.387 57.228 54.840 0.003 0.000 0.768 262 L CB -0.480 41.590 42.059 0.017 0.000 0.887 262 L HN 1.261 nan 8.230 nan 0.000 0.433 263 S N -1.968 113.845 115.700 0.189 0.000 3.859 263 S HA 0.158 4.628 4.470 0.001 0.000 0.678 263 S C -0.565 174.229 174.600 0.324 0.000 1.658 263 S CA -0.059 58.298 58.200 0.262 0.000 1.761 263 S CB -1.833 61.532 63.200 0.276 0.000 0.350 263 S HN 1.988 nan 8.310 nan 0.000 1.312 264 A N 1.654 124.612 122.820 0.229 0.000 2.488 264 A HA 0.886 5.207 4.320 0.001 0.000 0.295 264 A C 0.299 177.839 177.584 -0.074 0.000 1.045 264 A CA 0.040 52.026 52.037 -0.084 0.000 0.703 264 A CB 1.118 19.564 19.000 -0.925 0.000 1.271 264 A HN 2.294 nan 8.150 nan 0.000 0.400 265 G N 0.173 108.800 108.800 -0.288 0.000 2.932 265 G HA2 0.744 4.704 3.960 0.001 0.000 0.283 265 G HA3 0.744 4.704 3.960 0.001 0.000 0.283 265 G C -0.560 174.186 174.900 -0.257 0.000 1.336 265 G CA -0.669 44.204 45.100 -0.378 0.000 1.056 265 G HN 1.366 nan 8.290 nan 0.000 0.522 266 I N -1.124 119.339 120.570 -0.178 0.000 2.439 266 I HA 0.355 4.525 4.170 0.001 0.000 0.283 266 I C -0.437 175.643 176.117 -0.062 0.000 1.023 266 I CA -1.133 60.102 61.300 -0.108 0.000 1.100 266 I CB 1.683 39.642 38.000 -0.067 0.000 1.238 266 I HN 0.320 nan 8.210 nan 0.000 0.445 267 N N 4.759 123.449 118.700 -0.018 0.000 2.217 267 N HA -0.066 4.675 4.740 0.001 0.000 0.268 267 N C 1.134 176.618 175.510 -0.043 0.000 1.290 267 N CA 1.079 54.137 53.050 0.014 0.000 0.831 267 N CB 1.322 39.804 38.487 -0.008 0.000 1.057 267 N HN 0.844 nan 8.380 nan 0.000 0.481 268 A N 4.269 127.060 122.820 -0.048 0.000 1.902 268 A HA -0.015 4.305 4.320 0.001 0.000 0.217 268 A C 1.774 179.321 177.584 -0.060 0.000 1.181 268 A CA 1.630 53.635 52.037 -0.053 0.000 0.623 268 A CB -0.947 18.021 19.000 -0.052 0.000 0.818 268 A HN 0.832 nan 8.150 nan 0.000 0.443 269 A N -0.753 122.022 122.820 -0.075 0.000 2.310 269 A HA 0.534 4.855 4.320 0.001 0.000 0.230 269 A C 1.059 178.597 177.584 -0.076 0.000 1.294 269 A CA 0.759 52.751 52.037 -0.075 0.000 0.898 269 A CB -1.351 17.597 19.000 -0.087 0.000 0.917 269 A HN 0.818 nan 8.150 nan 0.000 0.491 270 S N 0.999 116.654 115.700 -0.076 0.000 2.464 270 S HA 0.535 5.006 4.470 0.001 0.000 0.313 270 S C -1.098 173.463 174.600 -0.065 0.000 1.078 270 S CA -1.659 56.493 58.200 -0.080 0.000 1.096 270 S CB 0.154 63.298 63.200 -0.093 0.000 1.032 270 S HN 0.059 nan 8.310 nan 0.000 0.498 271 P HA -0.154 nan 4.420 nan 0.000 0.221 271 P C 0.783 178.059 177.300 -0.039 0.000 1.141 271 P CA 0.828 63.902 63.100 -0.043 0.000 0.794 271 P CB 0.255 31.932 31.700 -0.038 0.000 0.764 272 N N 0.175 118.846 118.700 -0.048 0.000 2.081 272 N HA -0.084 4.656 4.740 0.001 0.000 0.191 272 N C 1.409 176.896 175.510 -0.039 0.000 1.053 272 N CA 1.251 54.275 53.050 -0.043 0.000 0.846 272 N CB -0.581 37.869 38.487 -0.063 0.000 1.032 272 N HN 0.185 nan 8.380 nan 0.000 0.431 273 K N -0.062 120.307 120.400 -0.052 0.000 7.180 273 K HA -0.312 4.008 4.320 0.001 0.000 0.429 273 K C 1.173 177.755 176.600 -0.030 0.000 0.593 273 K CA 2.116 58.378 56.287 -0.042 0.000 1.589 273 K CB -1.213 31.267 32.500 -0.032 0.000 1.237 273 K HN 0.266 nan 8.250 nan 0.000 0.855 274 E N 1.000 121.190 120.200 -0.016 0.000 2.153 274 E HA -0.063 4.287 4.350 0.001 0.000 0.194 274 E C 2.218 178.830 176.600 0.020 0.000 0.988 274 E CA 1.257 57.658 56.400 0.001 0.000 0.811 274 E CB -0.105 29.599 29.700 0.008 0.000 0.746 274 E HN 0.526 nan 8.360 nan 0.000 0.466 275 L N 0.032 121.264 121.223 0.015 0.000 2.270 275 L HA 0.031 4.371 4.340 0.001 0.000 0.210 275 L C 2.443 179.268 176.870 -0.075 0.000 1.104 275 L CA 0.671 55.543 54.840 0.053 0.000 0.804 275 L CB -0.315 41.770 42.059 0.043 0.000 0.937 275 L HN 0.008 nan 8.230 nan 0.000 0.450 276 A N 0.096 122.857 122.820 -0.098 0.000 2.014 276 A HA -0.160 4.161 4.320 0.001 0.000 0.218 276 A C 2.147 179.679 177.584 -0.087 0.000 1.163 276 A CA 1.243 53.220 52.037 -0.100 0.000 0.652 276 A CB -0.194 18.744 19.000 -0.104 0.000 0.808 276 A HN 0.194 nan 8.150 nan 0.000 0.449 277 K N 1.324 121.685 120.400 -0.065 0.000 1.981 277 K HA -0.223 4.098 4.320 0.001 0.000 0.227 277 K C 1.766 178.317 176.600 -0.082 0.000 1.030 277 K CA 2.329 58.569 56.287 -0.079 0.000 1.042 277 K CB -0.714 31.771 32.500 -0.025 0.000 0.749 277 K HN 0.591 nan 8.250 nan 0.000 0.445 278 E N -0.570 119.632 120.200 0.003 0.000 2.333 278 E HA -0.218 4.132 4.350 0.001 0.000 0.200 278 E C 2.091 178.686 176.600 -0.009 0.000 1.010 278 E CA 1.309 57.732 56.400 0.037 0.000 0.841 278 E CB -0.580 29.164 29.700 0.074 0.000 0.757 278 E HN 0.457 nan 8.360 nan 0.000 0.508 279 F N 0.864 120.688 119.950 -0.209 0.000 2.149 279 F HA 0.000 4.528 4.527 0.001 0.000 0.294 279 F C 1.862 177.549 175.800 -0.189 0.000 1.095 279 F CA 0.701 58.461 58.000 -0.400 0.000 1.276 279 F CB 0.044 38.504 39.000 -0.901 0.000 1.023 279 F HN -0.010 nan 8.300 nan 0.000 0.480 280 L N 0.598 121.643 121.223 -0.296 0.000 2.131 280 L HA -0.060 4.280 4.340 0.001 0.000 0.206 280 L C 2.253 178.925 176.870 -0.330 0.000 1.087 280 L CA 1.233 55.810 54.840 -0.439 0.000 0.767 280 L CB -0.898 40.804 42.059 -0.594 0.000 0.917 280 L HN 0.086 nan 8.230 nan 0.000 0.441 281 E N 0.771 120.815 120.200 -0.260 0.000 1.984 281 E HA -0.202 4.148 4.350 0.001 0.000 0.203 281 E C 0.990 177.809 176.600 0.366 0.000 0.998 281 E CA 1.820 58.209 56.400 -0.018 0.000 0.865 281 E CB -0.576 29.095 29.700 -0.048 0.000 0.806 281 E HN 0.624 nan 8.360 nan 0.000 0.504 282 N N -0.843 118.056 118.700 0.332 0.000 2.389 282 N HA 0.101 4.841 4.740 0.001 0.000 0.260 282 N C 0.179 175.916 175.510 0.378 0.000 1.191 282 N CA 0.085 53.342 53.050 0.343 0.000 0.885 282 N CB 0.252 38.936 38.487 0.328 0.000 1.162 282 N HN 0.075 nan 8.380 nan 0.000 0.512 283 Y N -0.545 119.731 120.300 -0.040 0.000 2.817 283 Y HA 0.297 4.847 4.550 0.000 0.000 0.257 283 Y C 1.674 177.447 175.900 -0.212 0.000 1.055 283 Y CA -0.471 57.571 58.100 -0.097 0.000 1.319 283 Y CB -0.535 37.870 38.460 -0.092 0.000 1.481 283 Y HN 0.110 nan 8.280 nan 0.000 0.471 284 L N 0.167 121.245 121.223 -0.242 0.000 2.046 284 L HA -0.069 4.271 4.340 0.001 0.000 0.208 284 L C 1.150 177.969 176.870 -0.085 0.000 1.077 284 L CA 1.664 56.347 54.840 -0.260 0.000 0.747 284 L CB -0.692 41.143 42.059 -0.373 0.000 0.896 284 L HN 0.063 nan 8.230 nan 0.000 0.432 285 L N -1.017 120.203 121.223 -0.005 0.000 2.656 285 L HA 0.114 4.454 4.340 0.001 0.000 0.149 285 L C 0.382 177.244 176.870 -0.014 0.000 1.500 285 L CA 0.176 55.031 54.840 0.025 0.000 2.484 285 L CB -0.665 41.474 42.059 0.133 0.000 2.776 285 L HN 0.176 nan 8.230 nan 0.000 0.674 286 T N 0.587 115.139 114.554 -0.004 0.000 2.713 286 T HA -0.167 4.183 4.350 0.001 0.000 0.482 286 T C 0.064 174.763 174.700 -0.003 0.000 0.789 286 T CA 0.457 62.557 62.100 -0.000 0.000 2.526 286 T CB -1.338 67.536 68.868 0.011 0.000 1.658 286 T HN 0.783 nan 8.240 nan 0.000 0.523 287 D N 0.937 121.360 120.400 0.038 0.000 4.334 287 D HA -0.320 4.321 4.640 0.001 0.000 0.351 287 D C 1.638 177.923 176.300 -0.026 0.000 0.494 287 D CA 2.005 56.088 54.000 0.139 0.000 1.077 287 D CB -0.878 40.058 40.800 0.226 0.000 0.498 287 D HN 0.646 nan 8.370 nan 0.000 0.289 288 E N 0.347 120.564 120.200 0.029 0.000 2.246 288 E HA -0.311 4.040 4.350 0.001 0.000 0.232 288 E C 2.174 178.743 176.600 -0.052 0.000 1.087 288 E CA 2.092 58.491 56.400 -0.002 0.000 0.964 288 E CB -1.124 28.568 29.700 -0.014 0.000 0.827 288 E HN 0.570 nan 8.360 nan 0.000 0.476 289 G N 1.290 110.046 108.800 -0.074 0.000 2.586 289 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 289 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 289 G C 1.830 176.648 174.900 -0.137 0.000 1.216 289 G CA 1.505 46.553 45.100 -0.086 0.000 0.786 289 G HN 0.241 nan 8.290 nan 0.000 0.583 290 L N 0.075 121.152 121.223 -0.243 0.000 2.046 290 L HA -0.051 4.289 4.340 0.001 0.000 0.208 290 L C 2.729 179.363 176.870 -0.392 0.000 1.077 290 L CA 1.504 56.117 54.840 -0.378 0.000 0.747 290 L CB -0.641 41.039 42.059 -0.630 0.000 0.896 290 L HN 0.372 nan 8.230 nan 0.000 0.432 291 E N 0.688 120.662 120.200 -0.377 0.000 2.048 291 E HA -0.322 4.028 4.350 0.001 0.000 0.202 291 E C 2.240 178.832 176.600 -0.013 0.000 1.021 291 E CA 1.724 58.111 56.400 -0.023 0.000 0.825 291 E CB -0.111 29.678 29.700 0.148 0.000 0.756 291 E HN 0.466 nan 8.360 nan 0.000 0.454 292 A N 0.150 122.948 122.820 -0.036 0.000 1.978 292 A HA -0.178 4.143 4.320 0.001 0.000 0.220 292 A C 2.300 179.853 177.584 -0.051 0.000 1.170 292 A CA 1.755 53.777 52.037 -0.026 0.000 0.636 292 A CB -0.503 18.488 19.000 -0.015 0.000 0.810 292 A HN 0.227 nan 8.150 nan 0.000 0.448 293 V N 1.162 121.028 119.914 -0.081 0.000 2.249 293 V HA -0.245 3.875 4.120 0.001 0.000 0.239 293 V C 2.177 178.226 176.094 -0.076 0.000 1.038 293 V CA 1.962 64.203 62.300 -0.099 0.000 1.005 293 V CB -1.412 30.334 31.823 -0.128 0.000 0.646 293 V HN 0.924 nan 8.190 nan 0.000 0.455 294 N N 1.753 120.419 118.700 -0.057 0.000 2.588 294 N HA -0.244 4.496 4.740 0.001 0.000 0.190 294 N C 1.548 177.073 175.510 0.023 0.000 1.094 294 N CA 1.333 54.380 53.050 -0.004 0.000 0.921 294 N CB -0.363 38.152 38.487 0.048 0.000 0.959 294 N HN 0.729 nan 8.380 nan 0.000 0.448 295 K N -0.116 120.291 120.400 0.011 0.000 2.021 295 K HA -0.114 4.206 4.320 0.001 0.000 0.205 295 K C 1.767 178.358 176.600 -0.016 0.000 1.047 295 K CA 1.324 57.620 56.287 0.015 0.000 0.943 295 K CB -0.305 32.205 32.500 0.017 0.000 0.725 295 K HN 0.037 nan 8.250 nan 0.000 0.439 296 D N 0.628 120.994 120.400 -0.056 0.000 2.144 296 D HA -0.077 4.563 4.640 0.001 0.000 0.200 296 D C -0.225 176.026 176.300 -0.082 0.000 0.978 296 D CA 0.989 54.934 54.000 -0.093 0.000 0.833 296 D CB 0.393 41.090 40.800 -0.172 0.000 0.961 296 D HN 0.096 nan 8.370 nan 0.000 0.470 297 K N 0.225 120.582 120.400 -0.071 0.000 2.656 297 K HA 0.286 4.606 4.320 0.001 0.000 0.253 297 K C -2.689 173.897 176.600 -0.024 0.000 1.002 297 K CA -1.615 54.646 56.287 -0.043 0.000 0.880 297 K CB 2.563 35.024 32.500 -0.065 0.000 1.232 297 K HN -0.219 nan 8.250 nan 0.000 0.456 298 P HA -0.069 nan 4.420 nan 0.000 0.267 298 P C -0.120 177.182 177.300 0.003 0.000 1.195 298 P CA 0.295 63.418 63.100 0.038 0.000 0.773 298 P CB 0.598 32.351 31.700 0.089 0.000 0.837 299 L N 0.249 121.478 121.223 0.010 0.000 2.731 299 L HA 0.300 4.640 4.340 0.001 0.000 0.240 299 L C 1.516 178.376 176.870 -0.016 0.000 1.120 299 L CA 0.376 55.204 54.840 -0.019 0.000 0.913 299 L CB -0.339 41.706 42.059 -0.024 0.000 1.213 299 L HN 0.681 nan 8.230 nan 0.000 0.515 300 G N 1.160 109.971 108.800 0.018 0.000 2.512 300 G HA2 -0.248 3.713 3.960 0.001 0.000 0.254 300 G HA3 -0.248 3.713 3.960 0.001 0.000 0.254 300 G C 0.123 175.067 174.900 0.072 0.000 1.199 300 G CA -0.303 44.810 45.100 0.021 0.000 0.941 300 G HN 0.462 nan 8.290 nan 0.000 0.569 301 A N -0.247 122.605 122.820 0.053 0.000 2.546 301 A HA 0.579 4.899 4.320 0.001 0.000 0.243 301 A C 0.856 178.465 177.584 0.042 0.000 1.063 301 A CA 1.060 53.129 52.037 0.054 0.000 0.757 301 A CB -0.300 18.713 19.000 0.022 0.000 0.991 301 A HN 2.314 nan 8.150 nan 0.000 0.503 302 V N -0.470 119.491 119.914 0.078 0.000 2.960 302 V HA 0.765 4.885 4.120 0.001 0.000 0.315 302 V C 1.092 177.227 176.094 0.069 0.000 1.087 302 V CA -0.249 62.091 62.300 0.067 0.000 0.982 302 V CB 0.876 32.759 31.823 0.100 0.000 1.039 302 V HN 1.341 nan 8.190 nan 0.000 0.437 303 A N 2.176 125.008 122.820 0.020 0.000 1.883 303 A HA -0.043 4.277 4.320 0.001 0.000 0.217 303 A C 1.227 178.903 177.584 0.154 0.000 1.186 303 A CA 1.590 53.630 52.037 0.005 0.000 0.624 303 A CB -0.636 18.303 19.000 -0.101 0.000 0.822 303 A HN 1.063 nan 8.150 nan 0.000 0.444 304 L N 0.518 121.816 121.223 0.124 0.000 2.534 304 L HA 0.072 4.412 4.340 0.001 0.000 0.271 304 L C 1.425 178.408 176.870 0.189 0.000 1.178 304 L CA 0.532 55.440 54.840 0.112 0.000 0.907 304 L CB 0.070 42.177 42.059 0.079 0.000 1.164 304 L HN 0.401 nan 8.230 nan 0.000 0.482 305 K N 1.876 122.289 120.400 0.022 0.000 2.074 305 K HA -0.206 4.114 4.320 0.001 0.000 0.209 305 K C 1.852 178.464 176.600 0.021 0.000 1.048 305 K CA 1.882 58.075 56.287 -0.156 0.000 0.926 305 K CB 0.109 32.370 32.500 -0.399 0.000 0.713 305 K HN 0.948 nan 8.250 nan 0.000 0.444 306 S N -0.659 115.059 115.700 0.031 0.000 2.368 306 S HA -0.184 4.286 4.470 0.001 0.000 0.224 306 S C 2.065 176.724 174.600 0.098 0.000 1.029 306 S CA 0.866 59.096 58.200 0.048 0.000 0.988 306 S CB -0.705 62.516 63.200 0.035 0.000 0.838 306 S HN 0.484 nan 8.310 nan 0.000 0.462 307 Y N 2.412 122.733 120.300 0.036 0.000 2.184 307 Y HA 0.001 4.551 4.550 0.000 0.000 0.290 307 Y C 2.664 178.603 175.900 0.065 0.000 1.129 307 Y CA 1.873 59.999 58.100 0.042 0.000 1.144 307 Y CB -0.415 38.066 38.460 0.035 0.000 0.995 307 Y HN 0.373 nan 8.280 nan 0.000 0.513 308 E N 1.066 121.444 120.200 0.296 0.000 2.097 308 E HA -0.312 4.038 4.350 0.001 0.000 0.196 308 E C 1.948 178.612 176.600 0.108 0.000 1.000 308 E CA 1.890 58.420 56.400 0.216 0.000 0.804 308 E CB -0.444 29.413 29.700 0.263 0.000 0.740 308 E HN 0.550 nan 8.360 nan 0.000 0.454 309 E N 0.807 121.076 120.200 0.115 0.000 2.070 309 E HA -0.273 4.078 4.350 0.001 0.000 0.197 309 E C 2.088 178.674 176.600 -0.024 0.000 1.004 309 E CA 2.087 58.520 56.400 0.056 0.000 0.805 309 E CB -0.471 29.260 29.700 0.052 0.000 0.744 309 E HN 0.537 nan 8.360 nan 0.000 0.451 310 E N -0.711 119.428 120.200 -0.101 0.000 2.028 310 E HA -0.159 4.191 4.350 0.001 0.000 0.191 310 E C 1.729 178.228 176.600 -0.168 0.000 0.988 310 E CA 1.507 57.808 56.400 -0.165 0.000 0.799 310 E CB -0.161 29.383 29.700 -0.261 0.000 0.755 310 E HN 0.415 nan 8.360 nan 0.000 0.447 311 L N -1.119 119.975 121.223 -0.216 0.000 2.591 311 L HA 0.375 4.715 4.340 0.001 0.000 0.228 311 L C 1.734 178.579 176.870 -0.043 0.000 1.133 311 L CA 0.839 55.601 54.840 -0.130 0.000 0.880 311 L CB -0.414 41.568 42.059 -0.127 0.000 1.033 311 L HN -0.006 nan 8.230 nan 0.000 0.450 312 A N 1.062 123.865 122.820 -0.027 0.000 2.216 312 A HA -0.122 4.199 4.320 0.001 0.000 0.214 312 A C 2.252 179.826 177.584 -0.018 0.000 1.160 312 A CA 1.141 53.178 52.037 0.001 0.000 0.725 312 A CB -0.524 18.489 19.000 0.021 0.000 0.784 312 A HN 0.602 nan 8.150 nan 0.000 0.472 313 K N 0.595 120.974 120.400 -0.035 0.000 2.442 313 K HA -0.101 4.219 4.320 0.001 0.000 0.198 313 K C 0.231 176.800 176.600 -0.051 0.000 1.042 313 K CA 0.884 57.146 56.287 -0.041 0.000 0.958 313 K CB -0.113 32.360 32.500 -0.045 0.000 0.766 313 K HN 0.239 nan 8.250 nan 0.000 0.474 314 D N 1.731 122.101 120.400 -0.050 0.000 2.358 314 D HA 0.026 4.666 4.640 0.001 0.000 0.258 314 D C -1.522 174.725 176.300 -0.088 0.000 1.223 314 D CA -2.109 51.845 54.000 -0.076 0.000 0.886 314 D CB 1.445 42.212 40.800 -0.055 0.000 1.120 314 D HN 0.079 nan 8.370 nan 0.000 0.482 315 P HA -0.078 nan 4.420 nan 0.000 0.226 315 P C 0.985 178.193 177.300 -0.154 0.000 1.153 315 P CA 0.736 63.764 63.100 -0.119 0.000 0.777 315 P CB 0.560 32.180 31.700 -0.133 0.000 0.794 316 R N -0.365 119.976 120.500 -0.265 0.000 2.055 316 R HA 0.098 4.438 4.340 0.001 0.000 0.226 316 R C 2.647 178.924 176.300 -0.037 0.000 1.135 316 R CA 0.861 56.745 56.100 -0.361 0.000 0.959 316 R CB -0.853 28.875 30.300 -0.952 0.000 0.854 316 R HN 0.163 nan 8.270 nan 0.000 0.431 317 I N 1.304 121.905 120.570 0.052 0.000 2.163 317 I HA -0.311 3.859 4.170 0.001 0.000 0.243 317 I C 2.700 178.891 176.117 0.123 0.000 1.085 317 I CA 1.409 62.840 61.300 0.219 0.000 1.347 317 I CB -0.510 37.587 38.000 0.162 0.000 1.044 317 I HN 0.227 nan 8.210 nan 0.000 0.408 318 A N 0.843 123.694 122.820 0.051 0.000 1.873 318 A HA -0.287 4.033 4.320 0.001 0.000 0.218 318 A C 2.547 180.150 177.584 0.032 0.000 1.193 318 A CA 2.378 54.433 52.037 0.030 0.000 0.629 318 A CB -1.068 17.935 19.000 0.004 0.000 0.826 318 A HN 0.472 nan 8.150 nan 0.000 0.447 319 A N -1.462 121.379 122.820 0.036 0.000 1.940 319 A HA -0.098 4.222 4.320 0.001 0.000 0.219 319 A C 2.308 179.928 177.584 0.060 0.000 1.176 319 A CA 2.383 54.444 52.037 0.040 0.000 0.631 319 A CB -1.334 17.692 19.000 0.043 0.000 0.814 319 A HN 0.459 nan 8.150 nan 0.000 0.446 320 T N -0.460 114.160 114.554 0.110 0.000 2.652 320 T HA -0.215 4.135 4.350 0.001 0.000 0.267 320 T C 1.937 176.664 174.700 0.045 0.000 1.039 320 T CA 2.064 64.225 62.100 0.102 0.000 1.153 320 T CB -0.297 68.659 68.868 0.147 0.000 0.863 320 T HN 0.430 nan 8.240 nan 0.000 0.428 321 M N 1.419 121.037 119.600 0.031 0.000 2.159 321 M HA -0.016 4.465 4.480 0.001 0.000 0.263 321 M C 2.023 178.283 176.300 -0.065 0.000 1.063 321 M CA 1.511 56.798 55.300 -0.022 0.000 1.110 321 M CB -0.548 32.031 32.600 -0.035 0.000 1.374 321 M HN 0.235 nan 8.290 nan 0.000 0.411 322 E N -0.672 119.505 120.200 -0.039 0.000 2.204 322 E HA -0.191 4.159 4.350 0.001 0.000 0.195 322 E C 1.285 177.847 176.600 -0.063 0.000 0.990 322 E CA 1.017 57.383 56.400 -0.056 0.000 0.821 322 E CB -0.035 29.648 29.700 -0.028 0.000 0.750 322 E HN 0.596 nan 8.360 nan 0.000 0.477 323 N N 0.129 118.810 118.700 -0.032 0.000 2.409 323 N HA -0.068 4.672 4.740 0.001 0.000 0.179 323 N C 1.497 176.981 175.510 -0.042 0.000 1.032 323 N CA 0.870 53.907 53.050 -0.021 0.000 0.898 323 N CB 0.053 38.550 38.487 0.016 0.000 0.971 323 N HN 0.148 nan 8.380 nan 0.000 0.441 324 A N 1.032 123.814 122.820 -0.063 0.000 1.929 324 A HA -0.103 4.218 4.320 0.001 0.000 0.216 324 A C 2.213 179.572 177.584 -0.375 0.000 1.176 324 A CA 0.959 52.950 52.037 -0.077 0.000 0.628 324 A CB -0.389 18.644 19.000 0.055 0.000 0.816 324 A HN 0.138 nan 8.150 nan 0.000 0.444 325 Q N 0.390 119.916 119.800 -0.457 0.000 2.096 325 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 325 Q C 0.937 176.748 176.000 -0.314 0.000 0.982 325 Q CA 1.841 57.323 55.803 -0.535 0.000 0.850 325 Q CB -0.103 28.441 28.738 -0.324 0.000 0.901 325 Q HN 0.760 nan 8.270 nan 0.000 0.422 326 K N -0.576 119.716 120.400 -0.179 0.000 3.095 326 K HA 0.449 4.770 4.320 0.001 0.000 0.220 326 K C -0.142 176.418 176.600 -0.067 0.000 1.216 326 K CA -0.032 56.195 56.287 -0.100 0.000 1.167 326 K CB 0.782 33.244 32.500 -0.064 0.000 1.199 326 K HN 0.065 nan 8.250 nan 0.000 0.458 327 G N 0.571 109.330 108.800 -0.068 0.000 3.042 327 G HA2 0.409 4.369 3.960 0.001 0.000 0.278 327 G HA3 0.409 4.369 3.960 0.001 0.000 0.278 327 G C -1.500 173.398 174.900 -0.004 0.000 1.371 327 G CA -0.528 44.555 45.100 -0.028 0.000 1.009 327 G HN 0.185 nan 8.290 nan 0.000 0.523 328 E N 0.021 120.203 120.200 -0.030 0.000 2.158 328 E HA 0.398 4.748 4.350 0.001 0.000 0.271 328 E C 0.139 176.858 176.600 0.199 0.000 0.911 328 E CA -0.624 55.776 56.400 0.001 0.000 0.767 328 E CB 1.527 31.089 29.700 -0.230 0.000 1.120 328 E HN 0.217 nan 8.360 nan 0.000 0.405 329 I N 3.294 124.013 120.570 0.249 0.000 2.683 329 I HA -0.043 4.127 4.170 0.001 0.000 0.286 329 I C 0.668 177.107 176.117 0.537 0.000 1.175 329 I CA 0.017 61.505 61.300 0.314 0.000 1.429 329 I CB -0.026 38.092 38.000 0.196 0.000 1.371 329 I HN 0.674 nan 8.210 nan 0.000 0.569 330 M N 10.249 130.230 119.600 0.636 0.000 2.435 330 M HA 0.188 4.668 4.480 0.001 0.000 0.338 330 M C -2.261 174.210 176.300 0.284 0.000 1.628 330 M CA -0.905 54.642 55.300 0.411 0.000 1.215 330 M CB -0.048 32.709 32.600 0.261 0.000 1.905 330 M HN 0.197 nan 8.290 nan 0.000 0.457 331 P HA 0.041 nan 4.420 nan 0.000 0.263 331 P C -0.611 176.562 177.300 -0.211 0.000 1.195 331 P CA 0.236 63.250 63.100 -0.145 0.000 0.762 331 P CB 0.328 31.726 31.700 -0.502 0.000 0.799 332 N N 3.700 122.338 118.700 -0.103 0.000 2.459 332 N HA -0.077 4.664 4.740 0.001 0.000 0.181 332 N C 0.768 176.220 175.510 -0.096 0.000 1.046 332 N CA 0.235 53.231 53.050 -0.091 0.000 0.904 332 N CB -0.920 37.620 38.487 0.090 0.000 0.964 332 N HN 0.444 nan 8.380 nan 0.000 0.444 333 I N -2.206 118.242 120.570 -0.204 0.000 2.815 333 I HA 0.076 4.246 4.170 0.001 0.000 0.291 333 I C -1.365 174.657 176.117 -0.157 0.000 1.209 333 I CA -1.392 59.795 61.300 -0.188 0.000 1.431 333 I CB 0.217 37.965 38.000 -0.420 0.000 1.351 333 I HN -0.121 nan 8.210 nan 0.000 0.585 334 P HA -0.106 nan 4.420 nan 0.000 0.230 334 P C 1.106 178.377 177.300 -0.049 0.000 1.158 334 P CA 0.988 64.060 63.100 -0.046 0.000 0.769 334 P CB 0.213 31.908 31.700 -0.009 0.000 0.807 335 Q N -1.146 118.580 119.800 -0.123 0.000 2.291 335 Q HA -0.098 4.242 4.340 0.001 0.000 0.206 335 Q C 2.120 178.162 176.000 0.070 0.000 0.976 335 Q CA 1.313 57.076 55.803 -0.066 0.000 0.875 335 Q CB -0.684 27.852 28.738 -0.337 0.000 0.927 335 Q HN 0.085 nan 8.270 nan 0.000 0.450 336 M N -0.334 119.240 119.600 -0.044 0.000 2.117 336 M HA -0.150 4.330 4.480 0.001 0.000 0.262 336 M C 1.903 178.117 176.300 -0.143 0.000 1.065 336 M CA 1.670 56.864 55.300 -0.177 0.000 1.114 336 M CB -0.532 31.893 32.600 -0.291 0.000 1.361 336 M HN 0.283 nan 8.290 nan 0.000 0.408 337 S N -0.292 115.455 115.700 0.078 0.000 2.407 337 S HA -0.191 4.279 4.470 0.001 0.000 0.235 337 S C 2.044 176.793 174.600 0.248 0.000 1.036 337 S CA 1.355 59.706 58.200 0.252 0.000 1.013 337 S CB -1.093 62.197 63.200 0.150 0.000 0.820 337 S HN 0.521 nan 8.310 nan 0.000 0.476 338 A N 1.539 124.458 122.820 0.165 0.000 1.843 338 A HA 0.205 4.526 4.320 0.001 0.000 0.213 338 A C 1.865 179.562 177.584 0.187 0.000 1.202 338 A CA 0.990 53.138 52.037 0.184 0.000 0.607 338 A CB -1.305 17.790 19.000 0.157 0.000 0.847 338 A HN 0.485 nan 8.150 nan 0.000 0.445 339 F N -0.316 119.587 119.950 -0.078 0.000 2.101 339 F HA -0.361 4.167 4.527 0.001 0.000 0.298 339 F C 2.004 177.698 175.800 -0.177 0.000 1.076 339 F CA 2.275 60.129 58.000 -0.244 0.000 1.248 339 F CB -0.425 38.260 39.000 -0.524 0.000 0.999 339 F HN 0.474 nan 8.300 nan 0.000 0.488 340 W N -1.327 120.100 121.300 0.213 0.000 2.311 340 W HA -0.302 4.359 4.660 0.000 0.000 0.326 340 W C 2.541 179.096 176.519 0.061 0.000 1.239 340 W CA 1.394 58.811 57.345 0.121 0.000 1.258 340 W CB -1.334 28.203 29.460 0.127 0.000 1.165 340 W HN 0.135 nan 8.180 nan 0.000 0.466 341 Y N 1.063 121.518 120.300 0.257 0.000 2.128 341 Y HA -0.292 4.258 4.550 0.001 0.000 0.284 341 Y C 2.321 178.250 175.900 0.049 0.000 1.154 341 Y CA 2.229 60.408 58.100 0.132 0.000 1.149 341 Y CB -1.005 37.520 38.460 0.107 0.000 0.976 341 Y HN -0.054 nan 8.280 nan 0.000 0.505 342 A N -0.869 121.966 122.820 0.025 0.000 1.902 342 A HA -0.150 4.171 4.320 0.001 0.000 0.217 342 A C 2.306 179.763 177.584 -0.212 0.000 1.181 342 A CA 2.119 54.084 52.037 -0.120 0.000 0.623 342 A CB -1.245 17.709 19.000 -0.078 0.000 0.818 342 A HN 0.334 nan 8.150 nan 0.000 0.443 343 V N -0.310 119.436 119.914 -0.281 0.000 2.488 343 V HA -0.158 3.962 4.120 0.001 0.000 0.246 343 V C 2.547 178.598 176.094 -0.072 0.000 1.046 343 V CA 1.843 63.993 62.300 -0.250 0.000 1.053 343 V CB -0.795 30.755 31.823 -0.455 0.000 0.679 343 V HN 0.613 nan 8.190 nan 0.000 0.458 344 R N 0.246 120.735 120.500 -0.019 0.000 2.091 344 R HA -0.182 4.159 4.340 0.001 0.000 0.238 344 R C 2.264 178.517 176.300 -0.079 0.000 1.136 344 R CA 2.159 58.268 56.100 0.015 0.000 0.959 344 R CB -0.371 29.962 30.300 0.055 0.000 0.856 344 R HN 0.541 nan 8.270 nan 0.000 0.437 345 T N 0.117 114.543 114.554 -0.213 0.000 2.904 345 T HA -0.006 4.344 4.350 0.001 0.000 0.267 345 T C 1.714 176.347 174.700 -0.113 0.000 1.059 345 T CA 1.034 63.005 62.100 -0.214 0.000 1.137 345 T CB -0.068 68.591 68.868 -0.349 0.000 0.879 345 T HN 0.396 nan 8.240 nan 0.000 0.467 346 A N 0.897 123.658 122.820 -0.099 0.000 2.014 346 A HA 0.055 4.375 4.320 0.001 0.000 0.218 346 A C 2.459 180.033 177.584 -0.018 0.000 1.163 346 A CA 0.855 52.857 52.037 -0.058 0.000 0.652 346 A CB -0.640 18.319 19.000 -0.068 0.000 0.808 346 A HN 0.372 nan 8.150 nan 0.000 0.449 347 V N 0.363 120.281 119.914 0.007 0.000 2.488 347 V HA -0.139 3.982 4.120 0.001 0.000 0.246 347 V C 2.274 178.388 176.094 0.033 0.000 1.046 347 V CA 1.151 63.477 62.300 0.045 0.000 1.053 347 V CB -0.531 31.353 31.823 0.101 0.000 0.679 347 V HN 0.484 nan 8.190 nan 0.000 0.458 348 I N 0.993 121.572 120.570 0.015 0.000 2.454 348 I HA -0.157 4.013 4.170 0.001 0.000 0.254 348 I C 2.102 178.219 176.117 0.001 0.000 1.156 348 I CA 1.424 62.730 61.300 0.009 0.000 1.433 348 I CB -1.298 36.699 38.000 -0.005 0.000 1.082 348 I HN 0.399 nan 8.210 nan 0.000 0.432 349 N N 0.870 119.565 118.700 -0.009 0.000 2.305 349 N HA 0.060 4.800 4.740 0.001 0.000 0.179 349 N C 1.994 177.502 175.510 -0.003 0.000 1.019 349 N CA 1.158 54.203 53.050 -0.009 0.000 0.869 349 N CB -0.078 38.398 38.487 -0.018 0.000 1.000 349 N HN 0.234 nan 8.380 nan 0.000 0.431 350 A N 1.382 124.202 122.820 -0.000 0.000 1.873 350 A HA -0.196 4.124 4.320 0.001 0.000 0.219 350 A C 2.029 179.615 177.584 0.004 0.000 1.269 350 A CA 2.852 54.891 52.037 0.003 0.000 0.671 350 A CB -1.001 18.005 19.000 0.010 0.000 0.842 350 A HN 0.353 nan 8.150 nan 0.000 0.460 351 A N -1.819 121.006 122.820 0.008 0.000 2.308 351 A HA 0.374 4.694 4.320 0.001 0.000 0.217 351 A C 2.007 179.591 177.584 0.001 0.000 1.216 351 A CA 1.214 53.253 52.037 0.004 0.000 0.864 351 A CB -0.467 18.538 19.000 0.007 0.000 0.902 351 A HN 0.635 nan 8.150 nan 0.000 0.499 352 S N -0.748 114.953 115.700 0.002 0.000 2.423 352 S HA 0.163 4.633 4.470 0.001 0.000 0.231 352 S C 1.765 176.364 174.600 -0.002 0.000 1.014 352 S CA 2.005 60.205 58.200 0.001 0.000 0.965 352 S CB -0.280 62.921 63.200 0.001 0.000 0.785 352 S HN 1.731 nan 8.310 nan 0.000 0.495 353 G N 1.380 110.179 108.800 -0.003 0.000 2.363 353 G HA2 -0.324 3.636 3.960 0.001 0.000 0.238 353 G HA3 -0.324 3.636 3.960 0.001 0.000 0.238 353 G C 1.131 176.029 174.900 -0.002 0.000 1.062 353 G CA 0.531 45.630 45.100 -0.003 0.000 0.629 353 G HN 0.437 nan 8.290 nan 0.000 0.514 354 R N 1.280 121.779 120.500 -0.002 0.000 2.185 354 R HA -0.061 4.279 4.340 0.001 0.000 0.247 354 R C 1.211 177.509 176.300 -0.003 0.000 1.159 354 R CA 2.297 58.396 56.100 -0.002 0.000 0.988 354 R CB -0.116 30.183 30.300 -0.002 0.000 0.871 354 R HN 0.688 nan 8.270 nan 0.000 0.458 355 Q N -1.673 118.125 119.800 -0.004 0.000 2.693 355 Q HA 0.196 4.536 4.340 0.001 0.000 0.306 355 Q C -1.240 174.758 176.000 -0.004 0.000 0.969 355 Q CA -0.569 55.231 55.803 -0.005 0.000 0.757 355 Q CB 2.289 31.022 28.738 -0.008 0.000 1.494 355 Q HN 0.145 nan 8.270 nan 0.000 0.459 356 T N -2.473 112.079 114.554 -0.004 0.000 2.940 356 T HA 0.433 4.784 4.350 0.001 0.000 0.288 356 T C 1.127 175.825 174.700 -0.004 0.000 1.033 356 T CA -0.423 61.675 62.100 -0.003 0.000 1.033 356 T CB 1.142 70.010 68.868 -0.001 0.000 1.079 356 T HN 0.331 nan 8.240 nan 0.000 0.496 357 V N 1.946 121.858 119.914 -0.002 0.000 2.223 357 V HA -0.211 3.909 4.120 0.001 0.000 0.246 357 V C 2.477 178.567 176.094 -0.006 0.000 1.045 357 V CA 2.494 64.792 62.300 -0.004 0.000 1.004 357 V CB -1.057 30.767 31.823 0.001 0.000 0.641 357 V HN 0.964 nan 8.190 nan 0.000 0.457 358 D N 0.414 120.812 120.400 -0.003 0.000 2.133 358 D HA -0.201 4.440 4.640 0.001 0.000 0.192 358 D C 2.046 178.342 176.300 -0.007 0.000 1.001 358 D CA 1.978 55.975 54.000 -0.004 0.000 0.844 358 D CB -0.508 40.293 40.800 0.001 0.000 0.944 358 D HN 0.494 nan 8.370 nan 0.000 0.447 359 A N 0.158 122.975 122.820 -0.005 0.000 2.014 359 A HA 0.160 4.480 4.320 0.001 0.000 0.218 359 A C 2.189 179.767 177.584 -0.011 0.000 1.163 359 A CA 1.695 53.728 52.037 -0.006 0.000 0.652 359 A CB -0.493 18.505 19.000 -0.004 0.000 0.808 359 A HN 0.235 nan 8.150 nan 0.000 0.449 360 A N -0.143 122.669 122.820 -0.013 0.000 1.872 360 A HA 0.055 4.375 4.320 0.001 0.000 0.214 360 A C 2.073 179.640 177.584 -0.028 0.000 1.187 360 A CA 1.325 53.350 52.037 -0.021 0.000 0.614 360 A CB -0.541 18.448 19.000 -0.018 0.000 0.826 360 A HN 0.428 nan 8.150 nan 0.000 0.442 361 L N -0.753 120.455 121.223 -0.025 0.000 2.217 361 L HA -0.106 4.234 4.340 0.001 0.000 0.211 361 L C 2.966 179.818 176.870 -0.030 0.000 1.107 361 L CA 0.768 55.590 54.840 -0.030 0.000 0.783 361 L CB -0.347 41.696 42.059 -0.026 0.000 0.919 361 L HN 0.446 nan 8.230 nan 0.000 0.442 362 A N -0.021 122.786 122.820 -0.021 0.000 1.872 362 A HA -0.077 4.243 4.320 0.001 0.000 0.214 362 A C 2.510 180.085 177.584 -0.015 0.000 1.187 362 A CA 1.379 53.406 52.037 -0.016 0.000 0.614 362 A CB -0.697 18.298 19.000 -0.009 0.000 0.826 362 A HN 0.339 nan 8.150 nan 0.000 0.442 363 A N -0.204 122.606 122.820 -0.016 0.000 2.019 363 A HA 0.181 4.502 4.320 0.001 0.000 0.219 363 A C 2.389 179.959 177.584 -0.023 0.000 1.164 363 A CA 1.977 54.006 52.037 -0.014 0.000 0.644 363 A CB -0.787 18.204 19.000 -0.014 0.000 0.805 363 A HN 0.932 nan 8.150 nan 0.000 0.449 364 A N -1.236 121.560 122.820 -0.041 0.000 1.854 364 A HA -0.160 4.160 4.320 0.001 0.000 0.214 364 A C 2.199 179.748 177.584 -0.058 0.000 1.192 364 A CA 1.549 53.545 52.037 -0.067 0.000 0.611 364 A CB -0.563 18.376 19.000 -0.102 0.000 0.832 364 A HN 0.481 nan 8.150 nan 0.000 0.442 365 Q N -0.694 119.078 119.800 -0.048 0.000 2.124 365 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 365 Q C 2.128 178.126 176.000 -0.002 0.000 0.977 365 Q CA 2.054 57.839 55.803 -0.030 0.000 0.850 365 Q CB -0.500 28.221 28.738 -0.028 0.000 0.901 365 Q HN 0.569 nan 8.270 nan 0.000 0.429 366 T N 1.112 115.665 114.554 -0.001 0.000 2.833 366 T HA -0.106 4.244 4.350 0.001 0.000 0.269 366 T C 1.511 176.224 174.700 0.021 0.000 1.054 366 T CA 1.280 63.388 62.100 0.012 0.000 1.135 366 T CB -0.093 68.781 68.868 0.009 0.000 0.869 366 T HN 0.274 nan 8.240 nan 0.000 0.466 367 N N 0.351 119.060 118.700 0.015 0.000 2.333 367 N HA 0.112 4.853 4.740 0.001 0.000 0.178 367 N C 2.047 177.586 175.510 0.049 0.000 1.018 367 N CA 1.028 54.098 53.050 0.033 0.000 0.882 367 N CB -0.151 38.352 38.487 0.025 0.000 0.984 367 N HN 0.406 nan 8.380 nan 0.000 0.434 368 A N 0.966 123.806 122.820 0.033 0.000 1.902 368 A HA 0.017 4.337 4.320 0.001 0.000 0.217 368 A C 2.363 180.008 177.584 0.103 0.000 1.181 368 A CA 1.885 53.959 52.037 0.062 0.000 0.623 368 A CB -0.921 18.095 19.000 0.026 0.000 0.818 368 A HN 0.359 nan 8.150 nan 0.000 0.443 369 A N -0.242 122.630 122.820 0.086 0.000 1.933 369 A HA 0.198 4.518 4.320 0.001 0.000 0.218 369 A C 2.297 179.926 177.584 0.075 0.000 1.175 369 A CA 1.815 53.907 52.037 0.092 0.000 0.628 369 A CB -0.834 18.210 19.000 0.073 0.000 0.814 369 A HN 1.134 nan 8.150 nan 0.000 0.444 370 A N -1.948 120.910 122.820 0.063 0.000 2.239 370 A HA 0.238 4.558 4.320 0.001 0.000 0.209 370 A C 1.814 179.435 177.584 0.063 0.000 1.171 370 A CA 1.423 53.493 52.037 0.056 0.000 0.768 370 A CB -0.399 18.631 19.000 0.050 0.000 0.790 370 A HN 0.490 nan 8.150 nan 0.000 0.478 371 M N -1.362 118.284 119.600 0.077 0.000 2.534 371 M HA 0.321 4.801 4.480 0.001 0.000 0.263 371 M C 2.062 178.402 176.300 0.065 0.000 1.152 371 M CA 1.055 56.403 55.300 0.080 0.000 1.145 371 M CB -0.169 32.495 32.600 0.106 0.000 1.333 371 M HN 0.340 nan 8.290 nan 0.000 0.477 372 A N 0.028 122.888 122.820 0.066 0.000 1.903 372 A HA -0.267 4.053 4.320 0.001 0.000 0.219 372 A C 2.224 179.823 177.584 0.024 0.000 1.191 372 A CA 2.847 54.911 52.037 0.045 0.000 0.638 372 A CB -1.825 17.203 19.000 0.045 0.000 0.823 372 A HN 0.656 nan 8.150 nan 0.000 0.451 373 T N -1.068 113.500 114.554 0.024 0.000 2.565 373 T HA -0.267 4.083 4.350 0.001 0.000 0.265 373 T C 1.737 176.438 174.700 0.001 0.000 1.082 373 T CA 1.953 64.058 62.100 0.008 0.000 1.173 373 T CB -0.884 67.994 68.868 0.017 0.000 0.864 373 T HN 0.236 nan 8.240 nan 0.000 0.425 374 L N 1.380 122.617 121.223 0.022 0.000 2.081 374 L HA -0.111 4.229 4.340 0.001 0.000 0.212 374 L C 3.169 180.053 176.870 0.023 0.000 1.080 374 L CA 2.094 56.952 54.840 0.030 0.000 0.754 374 L CB -0.608 41.476 42.059 0.043 0.000 0.893 374 L HN 0.444 nan 8.230 nan 0.000 0.433 375 E N 0.342 120.554 120.200 0.019 0.000 2.028 375 E HA -0.208 4.142 4.350 0.001 0.000 0.190 375 E C 2.157 178.747 176.600 -0.017 0.000 0.984 375 E CA 1.119 57.528 56.400 0.014 0.000 0.800 375 E CB 0.055 29.767 29.700 0.020 0.000 0.758 375 E HN 0.407 nan 8.360 nan 0.000 0.448 376 K N 0.455 120.838 120.400 -0.028 0.000 2.144 376 K HA -0.219 4.101 4.320 0.001 0.000 0.209 376 K C 2.283 178.813 176.600 -0.116 0.000 1.047 376 K CA 1.575 57.830 56.287 -0.054 0.000 0.927 376 K CB -0.250 32.223 32.500 -0.044 0.000 0.716 376 K HN 0.090 nan 8.250 nan 0.000 0.454 377 L N 0.521 121.655 121.223 -0.149 0.000 2.007 377 L HA -0.117 4.224 4.340 0.001 0.000 0.205 377 L C 2.181 178.802 176.870 -0.415 0.000 1.073 377 L CA 1.531 56.170 54.840 -0.334 0.000 0.744 377 L CB -0.271 41.646 42.059 -0.237 0.000 0.898 377 L HN 0.169 nan 8.230 nan 0.000 0.435 378 M N -0.685 118.869 119.600 -0.076 0.000 2.108 378 M HA -0.271 4.209 4.480 0.001 0.000 0.257 378 M C 2.298 178.653 176.300 0.091 0.000 1.071 378 M CA 1.702 57.091 55.300 0.148 0.000 1.093 378 M CB -0.857 31.817 32.600 0.123 0.000 1.345 378 M HN 0.168 nan 8.290 nan 0.000 0.403 379 K N 0.047 120.444 120.400 -0.005 0.000 2.155 379 K HA 0.102 4.422 4.320 0.001 0.000 0.203 379 K C 1.903 178.488 176.600 -0.024 0.000 1.052 379 K CA 1.276 57.565 56.287 0.003 0.000 0.948 379 K CB -0.518 31.978 32.500 -0.008 0.000 0.728 379 K HN 0.277 nan 8.250 nan 0.000 0.448 380 A N -0.097 122.646 122.820 -0.129 0.000 1.902 380 A HA -0.125 4.195 4.320 0.001 0.000 0.217 380 A C 1.919 179.452 177.584 -0.084 0.000 1.181 380 A CA 1.373 53.313 52.037 -0.161 0.000 0.623 380 A CB -0.762 18.061 19.000 -0.294 0.000 0.818 380 A HN 0.242 nan 8.150 nan 0.000 0.443 381 F N -0.102 119.859 119.950 0.018 0.000 2.069 381 F HA -0.133 4.394 4.527 0.000 0.000 0.298 381 F C 2.331 178.144 175.800 0.021 0.000 1.113 381 F CA 1.474 59.485 58.000 0.018 0.000 1.214 381 F CB -0.979 38.027 39.000 0.010 0.000 0.978 381 F HN 0.350 nan 8.300 nan 0.000 0.474 382 E N 0.143 120.471 120.200 0.214 0.000 2.267 382 E HA -0.197 4.153 4.350 0.001 0.000 0.197 382 E C 2.251 178.907 176.600 0.092 0.000 0.998 382 E CA 1.292 57.767 56.400 0.125 0.000 0.830 382 E CB -0.040 29.714 29.700 0.089 0.000 0.751 382 E HN 0.459 nan 8.360 nan 0.000 0.491 383 S N -0.048 115.702 115.700 0.082 0.000 2.377 383 S HA -0.081 4.389 4.470 0.001 0.000 0.223 383 S C 2.040 176.707 174.600 0.113 0.000 1.030 383 S CA 0.395 58.636 58.200 0.068 0.000 0.970 383 S CB -0.475 62.745 63.200 0.032 0.000 0.830 383 S HN 0.233 nan 8.310 nan 0.000 0.473 384 L N 0.877 122.181 121.223 0.134 0.000 2.079 384 L HA -0.060 4.281 4.340 0.001 0.000 0.210 384 L C 2.770 179.727 176.870 0.145 0.000 1.081 384 L CA 1.458 56.395 54.840 0.162 0.000 0.752 384 L CB -0.480 41.680 42.059 0.167 0.000 0.896 384 L HN 0.229 nan 8.230 nan 0.000 0.433 385 K N 0.026 120.499 120.400 0.123 0.000 2.147 385 K HA -0.119 4.201 4.320 0.001 0.000 0.205 385 K C 2.129 178.782 176.600 0.089 0.000 1.049 385 K CA 1.497 57.836 56.287 0.087 0.000 0.936 385 K CB -0.186 32.357 32.500 0.072 0.000 0.722 385 K HN 0.391 nan 8.250 nan 0.000 0.446 386 S N -0.815 114.950 115.700 0.108 0.000 2.593 386 S HA 0.051 4.521 4.470 0.001 0.000 0.217 386 S C 1.408 176.121 174.600 0.189 0.000 0.966 386 S CA -0.083 58.180 58.200 0.106 0.000 0.914 386 S CB -0.085 63.154 63.200 0.065 0.000 0.776 386 S HN 0.197 nan 8.310 nan 0.000 0.523 387 F N 1.925 121.881 119.950 0.010 0.000 2.553 387 F HA 0.430 4.957 4.527 0.000 0.000 0.282 387 F C 2.235 178.040 175.800 0.007 0.000 1.089 387 F CA 0.015 58.020 58.000 0.007 0.000 1.411 387 F CB -0.586 38.419 39.000 0.009 0.000 1.125 387 F HN 0.195 nan 8.300 nan 0.000 0.610 388 Q N 0.429 120.259 119.800 0.049 0.000 2.224 388 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 388 Q C 2.113 178.089 176.000 -0.039 0.000 0.970 388 Q CA 1.842 57.599 55.803 -0.077 0.000 0.865 388 Q CB -0.030 28.692 28.738 -0.027 0.000 0.922 388 Q HN 0.701 nan 8.270 nan 0.000 0.445 389 Q N -0.850 118.963 119.800 0.020 0.000 2.230 389 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 389 Q C 1.691 177.704 176.000 0.021 0.000 0.963 389 Q CA 1.071 56.884 55.803 0.017 0.000 0.866 389 Q CB -0.070 28.685 28.738 0.029 0.000 0.931 389 Q HN 0.383 nan 8.270 nan 0.000 0.452 390 Q N 0.699 120.533 119.800 0.056 0.000 2.079 390 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 390 Q C 2.142 178.145 176.000 0.006 0.000 0.974 390 Q CA 1.612 57.455 55.803 0.067 0.000 0.840 390 Q CB 0.015 28.861 28.738 0.181 0.000 0.898 390 Q HN 0.564 nan 8.270 nan 0.000 0.430 391 Q N 0.504 120.262 119.800 -0.071 0.000 2.084 391 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 391 Q C 2.071 178.028 176.000 -0.071 0.000 0.978 391 Q CA 1.170 56.898 55.803 -0.124 0.000 0.844 391 Q CB 0.002 28.593 28.738 -0.244 0.000 0.898 391 Q HN 0.404 nan 8.270 nan 0.000 0.426 392 Q N 0.353 120.122 119.800 -0.053 0.000 2.135 392 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 392 Q C 1.962 177.949 176.000 -0.022 0.000 0.981 392 Q CA 1.334 57.116 55.803 -0.034 0.000 0.856 392 Q CB 0.017 28.740 28.738 -0.025 0.000 0.902 392 Q HN 0.446 nan 8.270 nan 0.000 0.425 393 Q N -0.061 119.731 119.800 -0.014 0.000 2.297 393 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 393 Q C 1.604 177.599 176.000 -0.008 0.000 0.962 393 Q CA 0.810 56.609 55.803 -0.006 0.000 0.879 393 Q CB 0.227 28.967 28.738 0.003 0.000 0.947 393 Q HN 0.387 nan 8.270 nan 0.000 0.462 394 Q N -0.448 119.344 119.800 -0.013 0.000 2.424 394 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 394 Q C 1.486 177.473 176.000 -0.021 0.000 0.933 394 Q CA 0.446 56.240 55.803 -0.014 0.000 0.929 394 Q CB 0.352 29.080 28.738 -0.017 0.000 1.037 394 Q HN 0.259 nan 8.270 nan 0.000 0.511 395 Q N 0.543 120.328 119.800 -0.026 0.000 2.212 395 Q HA -0.135 4.206 4.340 0.001 0.000 0.199 395 Q C 1.730 177.719 176.000 -0.020 0.000 0.950 395 Q CA 1.001 56.788 55.803 -0.027 0.000 0.863 395 Q CB 0.290 29.009 28.738 -0.032 0.000 0.944 395 Q HN 0.444 nan 8.270 nan 0.000 0.465 396 Q N -0.368 119.422 119.800 -0.016 0.000 2.364 396 Q HA -0.059 4.281 4.340 0.001 0.000 0.207 396 Q C -0.105 175.889 176.000 -0.011 0.000 0.970 396 Q CA 0.265 56.060 55.803 -0.013 0.000 0.888 396 Q CB -0.013 28.718 28.738 -0.011 0.000 0.951 396 Q HN 0.069 nan 8.270 nan 0.000 0.469 397 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 397 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 397 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 397 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481