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 3cka_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTYELFN DATA SEQUENCE EKGELSFKYI TRADKSSTYE LFNEKGELSF KYITRADKSS TYELFNEKGE DATA SEQUENCE LSFKYITRAD KSSTYELFNE KGELSFKYIT RADGTRLEYT GIKSDGSGKA DATA SEQUENCE KEVLKGYVLE GTLTAEKTTL VVKEGTVTLS KNISKSGEVS VELNDTDSSA DATA SEQUENCE ATKKTAAWNS GTSTLTITVN SKKTKDLVFT SSNTITVQQY DSNGTSLEGS DATA SEQUENCE AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.525 175.510 0.025 0.000 1.280 28 N CA 0.000 53.062 53.050 0.020 0.000 0.885 28 N CB 0.000 38.499 38.487 0.020 0.000 1.341 29 S N 0.276 115.987 115.700 0.019 0.000 2.704 29 S HA 0.758 5.245 4.470 0.029 0.000 0.296 29 S C -0.870 173.733 174.600 0.004 0.000 1.138 29 S CA -0.463 57.746 58.200 0.016 0.000 0.875 29 S CB 2.452 65.662 63.200 0.017 0.000 1.151 29 S HN 0.404 nan 8.310 nan 0.000 0.500 30 V N -0.393 119.517 119.914 -0.008 0.000 2.628 30 V HA 0.874 5.011 4.120 0.029 0.000 0.306 30 V C -0.123 175.961 176.094 -0.016 0.000 1.045 30 V CA -0.575 61.716 62.300 -0.015 0.000 0.905 30 V CB 1.595 33.400 31.823 -0.029 0.000 0.997 30 V HN 0.727 nan 8.190 nan 0.000 0.436 31 S N 2.933 118.627 115.700 -0.011 0.000 2.480 31 S HA 0.716 5.204 4.470 0.029 0.000 0.286 31 S C -0.489 174.103 174.600 -0.012 0.000 1.180 31 S CA -0.012 58.183 58.200 -0.008 0.000 1.075 31 S CB 1.090 64.288 63.200 -0.003 0.000 0.996 31 S HN 2.113 nan 8.310 nan 0.000 0.487 32 V N 3.342 123.249 119.914 -0.011 0.000 2.588 32 V HA 0.631 4.769 4.120 0.029 0.000 0.304 32 V C -1.054 175.037 176.094 -0.005 0.000 1.042 32 V CA -0.832 61.460 62.300 -0.012 0.000 0.877 32 V CB 1.912 33.723 31.823 -0.020 0.000 0.996 32 V HN 0.827 nan 8.190 nan 0.000 0.425 33 D N 5.255 125.653 120.400 -0.003 0.000 2.255 33 D HA 0.624 5.281 4.640 0.029 0.000 0.249 33 D C -0.328 175.974 176.300 0.003 0.000 1.078 33 D CA 0.131 54.132 54.000 0.002 0.000 0.896 33 D CB 2.212 43.014 40.800 0.002 0.000 1.194 33 D HN 0.597 nan 8.370 nan 0.000 0.429 34 L N 1.468 122.696 121.223 0.007 0.000 2.309 34 L HA 0.412 4.770 4.340 0.029 0.000 0.261 34 L C -2.370 174.508 176.870 0.013 0.000 1.021 34 L CA -2.161 52.685 54.840 0.009 0.000 0.823 34 L CB 1.966 44.032 42.059 0.012 0.000 1.366 34 L HN 0.038 nan 8.230 nan 0.000 0.423 35 P HA 0.064 nan 4.420 nan 0.000 0.269 35 P C 0.506 177.820 177.300 0.023 0.000 1.211 35 P CA 0.527 63.639 63.100 0.018 0.000 0.781 35 P CB 0.421 32.133 31.700 0.020 0.000 0.877 36 G N 1.154 109.970 108.800 0.026 0.000 2.221 36 G HA2 -0.290 3.687 3.960 0.029 0.000 0.265 36 G HA3 -0.290 3.687 3.960 0.029 0.000 0.265 36 G C 0.412 175.328 174.900 0.027 0.000 1.041 36 G CA 0.312 45.431 45.100 0.031 0.000 0.807 36 G HN 0.600 nan 8.290 nan 0.000 0.502 37 S N -1.896 113.817 115.700 0.022 0.000 3.614 37 S HA -0.220 4.268 4.470 0.029 0.000 0.360 37 S C 0.783 175.394 174.600 0.018 0.000 1.023 37 S CA 1.827 60.038 58.200 0.019 0.000 1.114 37 S CB -0.967 62.244 63.200 0.019 0.000 0.907 37 S HN 0.869 nan 8.310 nan 0.000 0.470 38 M N 0.234 119.845 119.600 0.018 0.000 2.762 38 M HA 0.560 5.058 4.480 0.029 0.000 0.306 38 M C 0.041 176.349 176.300 0.014 0.000 1.223 38 M CA -0.514 54.796 55.300 0.018 0.000 0.896 38 M CB 1.747 34.360 32.600 0.021 0.000 1.684 38 M HN -0.012 nan 8.290 nan 0.000 0.491 39 K N 0.570 120.977 120.400 0.013 0.000 2.502 39 K HA 0.705 5.043 4.320 0.029 0.000 0.257 39 K C -1.919 174.687 176.600 0.010 0.000 0.938 39 K CA -0.760 55.533 56.287 0.009 0.000 0.819 39 K CB 3.224 35.729 32.500 0.008 0.000 1.333 39 K HN 0.459 nan 8.250 nan 0.000 0.434 40 V N 3.193 123.110 119.914 0.006 0.000 2.789 40 V HA 0.496 4.634 4.120 0.029 0.000 0.311 40 V C -1.766 174.329 176.094 0.001 0.000 1.073 40 V CA -0.947 61.357 62.300 0.006 0.000 0.921 40 V CB 1.811 33.638 31.823 0.006 0.000 1.009 40 V HN 0.516 nan 8.190 nan 0.000 0.426 41 L N 6.279 127.505 121.223 0.005 0.000 2.296 41 L HA 0.640 4.998 4.340 0.029 0.000 0.286 41 L C -0.263 176.610 176.870 0.006 0.000 1.023 41 L CA -0.141 54.702 54.840 0.004 0.000 0.812 41 L CB 1.759 43.823 42.059 0.010 0.000 1.223 41 L HN 0.473 nan 8.230 nan 0.000 0.421 42 V N 1.807 121.717 119.914 -0.006 0.000 2.417 42 V HA 0.503 4.641 4.120 0.029 0.000 0.291 42 V C 0.304 176.407 176.094 0.015 0.000 1.024 42 V CA -0.919 61.376 62.300 -0.009 0.000 0.861 42 V CB 1.674 33.450 31.823 -0.078 0.000 0.985 42 V HN 0.881 nan 8.190 nan 0.000 0.436 43 S N 3.945 119.690 115.700 0.075 0.000 2.568 43 S HA 0.197 4.685 4.470 0.029 0.000 0.282 43 S C 0.748 175.438 174.600 0.149 0.000 1.338 43 S CA -0.323 57.941 58.200 0.106 0.000 1.045 43 S CB 0.713 63.989 63.200 0.127 0.000 0.873 43 S HN 0.725 nan 8.310 nan 0.000 0.516 44 K N 1.196 121.662 120.400 0.110 0.000 2.228 44 K HA 0.014 4.352 4.320 0.029 0.000 0.202 44 K C 0.936 177.643 176.600 0.178 0.000 1.051 44 K CA 0.921 57.282 56.287 0.124 0.000 0.960 44 K CB -0.107 32.433 32.500 0.067 0.000 0.743 44 K HN 0.805 nan 8.250 nan 0.000 0.458 45 S N -0.102 115.675 115.700 0.128 0.000 2.690 45 S HA 0.411 4.898 4.470 0.029 0.000 0.291 45 S C -0.081 174.525 174.600 0.010 0.000 1.138 45 S CA -1.030 57.208 58.200 0.064 0.000 1.013 45 S CB 2.007 65.224 63.200 0.028 0.000 1.053 45 S HN -0.082 nan 8.310 nan 0.000 0.539 46 S N 2.043 117.687 115.700 -0.094 0.000 2.610 46 S HA 0.423 4.911 4.470 0.029 0.000 0.273 46 S C 0.365 174.906 174.600 -0.099 0.000 1.274 46 S CA -0.847 57.238 58.200 -0.192 0.000 1.023 46 S CB 0.369 63.427 63.200 -0.236 0.000 0.962 46 S HN 0.889 nan 8.310 nan 0.000 0.523 47 N N 0.988 119.632 118.700 -0.095 0.000 2.418 47 N HA 0.427 5.184 4.740 0.029 0.000 0.283 47 N C 0.913 176.389 175.510 -0.056 0.000 1.267 47 N CA -0.284 52.734 53.050 -0.053 0.000 0.975 47 N CB -0.241 38.226 38.487 -0.034 0.000 1.167 47 N HN 0.461 nan 8.380 nan 0.000 0.581 48 A N -1.100 121.697 122.820 -0.038 0.000 2.070 48 A HA -0.103 4.235 4.320 0.029 0.000 0.220 48 A C 0.751 178.311 177.584 -0.039 0.000 1.159 48 A CA 1.321 53.338 52.037 -0.034 0.000 0.656 48 A CB -0.594 18.391 19.000 -0.024 0.000 0.800 48 A HN 0.692 nan 8.150 nan 0.000 0.453 49 D N -0.989 119.386 120.400 -0.042 0.000 2.328 49 D HA 0.281 4.938 4.640 0.029 0.000 0.221 49 D C 1.202 177.467 176.300 -0.058 0.000 1.072 49 D CA 0.905 54.880 54.000 -0.041 0.000 0.850 49 D CB -0.068 40.713 40.800 -0.032 0.000 0.922 49 D HN 0.548 nan 8.370 nan 0.000 0.516 50 G N 1.129 109.880 108.800 -0.082 0.000 2.160 50 G HA2 -0.299 3.678 3.960 0.029 0.000 0.244 50 G HA3 -0.299 3.678 3.960 0.029 0.000 0.244 50 G C 0.247 175.045 174.900 -0.170 0.000 1.022 50 G CA 0.098 45.128 45.100 -0.117 0.000 0.741 50 G HN 0.320 nan 8.290 nan 0.000 0.508 51 K N -1.259 119.040 120.400 -0.168 0.000 2.352 51 K HA 0.617 4.955 4.320 0.029 0.000 0.240 51 K C -0.418 176.033 176.600 -0.248 0.000 1.017 51 K CA -1.076 55.098 56.287 -0.187 0.000 0.851 51 K CB 1.353 33.824 32.500 -0.048 0.000 1.261 51 K HN 0.102 nan 8.250 nan 0.000 0.451 52 Y N 0.768 121.068 120.300 0.000 0.000 2.309 52 Y HA 0.061 4.628 4.550 0.029 0.000 0.327 52 Y C 0.449 176.350 175.900 0.001 0.000 1.172 52 Y CA -0.127 57.974 58.100 0.001 0.000 1.280 52 Y CB 0.631 39.092 38.460 0.002 0.000 1.234 52 Y HN 0.327 nan 8.280 nan 0.000 0.512 53 D N 2.641 123.139 120.400 0.163 0.000 2.210 53 D HA 0.330 4.987 4.640 0.029 0.000 0.249 53 D C -0.979 175.372 176.300 0.086 0.000 1.078 53 D CA -0.204 53.852 54.000 0.093 0.000 0.875 53 D CB 1.742 42.578 40.800 0.060 0.000 1.175 53 D HN 0.153 nan 8.370 nan 0.000 0.440 54 L N 2.614 123.872 121.223 0.059 0.000 2.365 54 L HA 0.546 4.904 4.340 0.029 0.000 0.273 54 L C -0.089 176.800 176.870 0.031 0.000 1.000 54 L CA -0.630 54.235 54.840 0.041 0.000 0.819 54 L CB 1.605 43.686 42.059 0.037 0.000 1.284 54 L HN 0.304 nan 8.230 nan 0.000 0.418 55 I N 1.963 122.547 120.570 0.025 0.000 2.582 55 I HA 0.801 4.989 4.170 0.029 0.000 0.292 55 I C -0.580 175.548 176.117 0.019 0.000 1.066 55 I CA -0.613 60.700 61.300 0.021 0.000 1.053 55 I CB 2.272 40.283 38.000 0.020 0.000 1.241 55 I HN 0.702 nan 8.210 nan 0.000 0.421 56 A N 3.358 126.190 122.820 0.019 0.000 2.572 56 A HA 0.844 5.181 4.320 0.029 0.000 0.295 56 A C -0.948 176.648 177.584 0.020 0.000 1.072 56 A CA -0.515 51.534 52.037 0.019 0.000 0.691 56 A CB 1.961 20.973 19.000 0.020 0.000 1.291 56 A HN 0.541 nan 8.150 nan 0.000 0.404 57 T N 1.287 115.853 114.554 0.019 0.000 2.779 57 T HA 0.571 4.939 4.350 0.029 0.000 0.280 57 T C -0.862 173.851 174.700 0.021 0.000 0.987 57 T CA -0.304 61.807 62.100 0.019 0.000 0.966 57 T CB 1.120 69.999 68.868 0.017 0.000 0.933 57 T HN 0.602 nan 8.240 nan 0.000 0.442 58 V N 3.681 123.609 119.914 0.024 0.000 2.443 58 V HA 0.292 4.429 4.120 0.029 0.000 0.293 58 V C -0.483 175.627 176.094 0.027 0.000 1.021 58 V CA -0.947 61.369 62.300 0.027 0.000 0.848 58 V CB 1.380 33.222 31.823 0.031 0.000 0.998 58 V HN 0.975 nan 8.190 nan 0.000 0.424 59 D N 4.737 125.152 120.400 0.025 0.000 2.686 59 D HA -0.255 4.403 4.640 0.029 0.000 0.235 59 D C 1.173 177.486 176.300 0.022 0.000 1.160 59 D CA 1.383 55.397 54.000 0.024 0.000 0.645 59 D CB -0.920 39.897 40.800 0.028 0.000 1.039 59 D HN 1.489 nan 8.370 nan 0.000 0.423 60 A N -1.610 121.222 122.820 0.020 0.000 3.153 60 A HA -0.291 4.046 4.320 0.029 0.000 0.265 60 A C 0.551 178.146 177.584 0.019 0.000 1.212 60 A CA 1.264 53.312 52.037 0.018 0.000 1.018 60 A CB -1.497 17.513 19.000 0.017 0.000 1.130 60 A HN 0.558 nan 8.150 nan 0.000 0.873 61 L N 0.565 121.801 121.223 0.022 0.000 2.264 61 L HA 0.411 4.768 4.340 0.029 0.000 0.289 61 L C 0.510 177.394 176.870 0.022 0.000 1.044 61 L CA -0.280 54.574 54.840 0.023 0.000 0.807 61 L CB 1.226 43.301 42.059 0.027 0.000 1.192 61 L HN 0.514 nan 8.230 nan 0.000 0.425 62 E N 5.190 125.402 120.200 0.020 0.000 2.290 62 E HA 0.311 4.679 4.350 0.029 0.000 0.277 62 E C -1.220 175.393 176.600 0.021 0.000 1.035 62 E CA -0.445 55.967 56.400 0.019 0.000 0.873 62 E CB 0.816 30.526 29.700 0.016 0.000 1.029 62 E HN 0.512 nan 8.360 nan 0.000 0.419 63 L N 3.506 124.743 121.223 0.023 0.000 2.331 63 L HA 0.511 4.869 4.340 0.029 0.000 0.275 63 L C -0.099 176.785 176.870 0.022 0.000 1.022 63 L CA -0.824 54.031 54.840 0.024 0.000 0.812 63 L CB 1.686 43.763 42.059 0.029 0.000 1.257 63 L HN 0.575 nan 8.230 nan 0.000 0.435 64 S N 0.359 116.072 115.700 0.021 0.000 2.569 64 S HA 0.978 5.466 4.470 0.029 0.000 0.280 64 S C -0.506 174.106 174.600 0.020 0.000 1.111 64 S CA -0.466 57.746 58.200 0.020 0.000 0.887 64 S CB 2.484 65.694 63.200 0.017 0.000 1.095 64 S HN 0.951 nan 8.310 nan 0.000 0.476 65 G N 0.192 109.006 108.800 0.024 0.000 2.606 65 G HA2 0.768 4.745 3.960 0.029 0.000 0.300 65 G HA3 0.768 4.745 3.960 0.029 0.000 0.300 65 G C -1.008 173.911 174.900 0.032 0.000 1.360 65 G CA -0.110 45.005 45.100 0.024 0.000 0.783 65 G HN 1.488 nan 8.290 nan 0.000 0.484 66 T N -2.802 111.772 114.554 0.034 0.000 2.883 66 T HA 0.805 5.172 4.350 0.029 0.000 0.301 66 T C -0.730 174.005 174.700 0.057 0.000 1.158 66 T CA -0.454 61.674 62.100 0.048 0.000 1.007 66 T CB 1.849 70.734 68.868 0.028 0.000 1.186 66 T HN 1.542 nan 8.240 nan 0.000 0.499 67 S N -0.449 115.307 115.700 0.094 0.000 2.550 67 S HA 0.427 4.915 4.470 0.029 0.000 0.270 67 S C -0.307 174.390 174.600 0.162 0.000 1.145 67 S CA -0.616 57.648 58.200 0.106 0.000 0.852 67 S CB 1.786 65.045 63.200 0.098 0.000 1.119 67 S HN 0.726 nan 8.310 nan 0.000 0.465 68 D N 1.728 122.202 120.400 0.122 0.000 2.269 68 D HA 0.098 4.756 4.640 0.029 0.000 0.208 68 D C 0.187 176.637 176.300 0.251 0.000 0.963 68 D CA 1.107 55.190 54.000 0.140 0.000 0.864 68 D CB 0.213 41.057 40.800 0.073 0.000 0.936 68 D HN 0.433 nan 8.370 nan 0.000 0.505 69 K N 0.975 121.481 120.400 0.177 0.000 2.095 69 K HA 0.212 4.550 4.320 0.029 0.000 0.252 69 K C 0.560 177.114 176.600 -0.076 0.000 0.977 69 K CA -0.528 55.808 56.287 0.082 0.000 0.900 69 K CB 0.813 33.324 32.500 0.018 0.000 1.060 69 K HN -0.115 nan 8.250 nan 0.000 0.449 70 N N 0.771 119.269 118.700 -0.337 0.000 2.282 70 N HA -0.069 4.688 4.740 0.029 0.000 0.240 70 N C -0.076 175.258 175.510 -0.292 0.000 1.182 70 N CA -0.250 52.442 53.050 -0.597 0.000 0.874 70 N CB -0.101 37.691 38.487 -1.160 0.000 1.126 70 N HN 0.537 nan 8.380 nan 0.000 0.516 71 N N 0.054 118.659 118.700 -0.158 0.000 2.336 71 N HA 0.142 4.899 4.740 0.029 0.000 0.189 71 N C 1.058 176.529 175.510 -0.066 0.000 1.113 71 N CA 0.773 53.765 53.050 -0.097 0.000 0.858 71 N CB -0.033 38.417 38.487 -0.062 0.000 0.970 71 N HN 0.312 nan 8.380 nan 0.000 0.471 72 G N -0.176 108.586 108.800 -0.063 0.000 2.201 72 G HA2 -0.244 3.734 3.960 0.029 0.000 0.212 72 G HA3 -0.244 3.734 3.960 0.029 0.000 0.212 72 G C -0.055 174.837 174.900 -0.013 0.000 0.994 72 G CA 0.159 45.240 45.100 -0.033 0.000 0.644 72 G HN 0.759 nan 8.290 nan 0.000 0.508 73 S N 0.034 115.727 115.700 -0.012 0.000 2.601 73 S HA 0.865 5.353 4.470 0.029 0.000 0.271 73 S C 0.680 175.288 174.600 0.013 0.000 1.305 73 S CA 0.784 58.985 58.200 0.002 0.000 1.022 73 S CB 2.259 65.460 63.200 0.002 0.000 0.940 73 S HN 2.330 nan 8.310 nan 0.000 0.525 74 G N 0.053 108.864 108.800 0.018 0.000 2.325 74 G HA2 0.286 4.263 3.960 0.029 0.000 0.285 74 G HA3 0.286 4.263 3.960 0.029 0.000 0.285 74 G C -1.603 173.311 174.900 0.024 0.000 1.303 74 G CA -0.388 44.727 45.100 0.024 0.000 0.970 74 G HN 1.257 nan 8.290 nan 0.000 0.490 75 V N 0.375 120.305 119.914 0.026 0.000 2.459 75 V HA 0.769 4.907 4.120 0.029 0.000 0.295 75 V C -0.271 175.839 176.094 0.027 0.000 1.029 75 V CA -0.521 61.795 62.300 0.027 0.000 0.874 75 V CB 1.176 33.013 31.823 0.022 0.000 0.985 75 V HN 0.700 nan 8.190 nan 0.000 0.438 76 L N 4.528 125.769 121.223 0.030 0.000 2.354 76 L HA 0.699 5.056 4.340 0.029 0.000 0.269 76 L C -0.167 176.723 176.870 0.034 0.000 1.005 76 L CA -0.237 54.621 54.840 0.029 0.000 0.819 76 L CB 2.049 44.125 42.059 0.029 0.000 1.311 76 L HN 0.611 nan 8.230 nan 0.000 0.423 77 E N 0.240 120.456 120.200 0.028 0.000 2.367 77 E HA 0.785 5.152 4.350 0.029 0.000 0.273 77 E C -0.879 175.737 176.600 0.027 0.000 0.903 77 E CA -0.945 55.474 56.400 0.032 0.000 0.764 77 E CB 2.721 32.431 29.700 0.016 0.000 1.252 77 E HN 0.724 nan 8.360 nan 0.000 0.446 78 G N 0.144 108.965 108.800 0.034 0.000 2.672 78 G HA2 0.583 4.561 3.960 0.029 0.000 0.292 78 G HA3 0.583 4.561 3.960 0.029 0.000 0.292 78 G C -1.383 173.535 174.900 0.031 0.000 1.375 78 G CA -0.476 44.641 45.100 0.029 0.000 0.890 78 G HN 0.247 nan 8.290 nan 0.000 0.476 79 V N 1.068 120.996 119.914 0.024 0.000 2.531 79 V HA 0.400 4.538 4.120 0.029 0.000 0.301 79 V C 0.055 176.163 176.094 0.023 0.000 1.034 79 V CA -0.989 61.325 62.300 0.023 0.000 0.865 79 V CB 1.575 33.405 31.823 0.012 0.000 0.995 79 V HN 0.738 nan 8.190 nan 0.000 0.424 80 K N 2.302 122.719 120.400 0.027 0.000 2.118 80 K HA 0.522 4.859 4.320 0.029 0.000 0.240 80 K C 1.447 178.058 176.600 0.020 0.000 1.035 80 K CA 0.124 56.426 56.287 0.025 0.000 0.899 80 K CB 0.762 33.280 32.500 0.029 0.000 1.085 80 K HN 0.726 nan 8.250 nan 0.000 0.498 81 A N 1.486 124.317 122.820 0.018 0.000 1.978 81 A HA -0.183 4.155 4.320 0.029 0.000 0.220 81 A C 1.365 178.957 177.584 0.014 0.000 1.170 81 A CA 2.162 54.208 52.037 0.015 0.000 0.636 81 A CB -0.581 18.427 19.000 0.014 0.000 0.810 81 A HN 0.866 nan 8.150 nan 0.000 0.448 82 D N -1.824 118.587 120.400 0.017 0.000 2.319 82 D HA 0.355 5.013 4.640 0.029 0.000 0.230 82 D C 0.807 177.118 176.300 0.017 0.000 1.094 82 D CA 0.787 54.798 54.000 0.017 0.000 0.856 82 D CB -0.342 40.470 40.800 0.020 0.000 0.915 82 D HN 1.009 nan 8.370 nan 0.000 0.517 83 A N -0.845 121.985 122.820 0.016 0.000 3.413 83 A HA -0.233 4.105 4.320 0.029 0.000 0.268 83 A C 0.996 178.594 177.584 0.023 0.000 1.128 83 A CA 0.846 52.891 52.037 0.015 0.000 1.062 83 A CB -2.483 16.522 19.000 0.008 0.000 1.121 83 A HN 0.331 nan 8.150 nan 0.000 0.895 84 S N 0.002 115.722 115.700 0.032 0.000 2.558 84 S HA 0.349 4.837 4.470 0.029 0.000 0.287 84 S C 0.337 174.974 174.600 0.061 0.000 1.321 84 S CA 0.738 58.968 58.200 0.051 0.000 1.048 84 S CB 0.532 63.761 63.200 0.049 0.000 0.844 84 S HN 0.537 nan 8.310 nan 0.000 0.512 85 K N 1.428 121.890 120.400 0.103 0.000 2.270 85 K HA 0.638 4.976 4.320 0.029 0.000 0.255 85 K C -1.274 175.438 176.600 0.187 0.000 0.936 85 K CA -0.502 55.856 56.287 0.118 0.000 0.809 85 K CB 1.831 34.378 32.500 0.079 0.000 1.131 85 K HN 0.289 nan 8.250 nan 0.000 0.427 86 V N 2.666 122.660 119.914 0.133 0.000 2.540 86 V HA 0.464 4.601 4.120 0.029 0.000 0.302 86 V C -0.788 175.384 176.094 0.129 0.000 1.035 86 V CA -0.811 61.560 62.300 0.119 0.000 0.873 86 V CB 1.750 33.614 31.823 0.068 0.000 0.992 86 V HN 0.635 nan 8.190 nan 0.000 0.428 87 K N 4.157 124.645 120.400 0.147 0.000 2.507 87 K HA 0.636 4.973 4.320 0.029 0.000 0.252 87 K C -1.904 174.748 176.600 0.087 0.000 0.943 87 K CA -0.723 55.647 56.287 0.138 0.000 0.808 87 K CB 1.907 34.557 32.500 0.250 0.000 1.142 87 K HN 0.524 nan 8.250 nan 0.000 0.426 88 L N 3.491 124.751 121.223 0.062 0.000 2.287 88 L HA 0.496 4.853 4.340 0.029 0.000 0.287 88 L C -1.209 175.686 176.870 0.042 0.000 1.022 88 L CA 0.294 55.161 54.840 0.046 0.000 0.814 88 L CB 1.805 43.887 42.059 0.038 0.000 1.217 88 L HN 0.591 nan 8.230 nan 0.000 0.420 89 T N 6.727 121.304 114.554 0.038 0.000 2.791 89 T HA 0.588 4.956 4.350 0.029 0.000 0.288 89 T C -0.199 174.516 174.700 0.026 0.000 0.999 89 T CA -0.037 62.083 62.100 0.033 0.000 0.952 89 T CB 0.534 69.422 68.868 0.034 0.000 0.938 89 T HN 0.414 nan 8.240 nan 0.000 0.444 90 I N 3.310 123.893 120.570 0.022 0.000 2.339 90 I HA 0.300 4.487 4.170 0.029 0.000 0.290 90 I C 0.980 177.105 176.117 0.014 0.000 0.994 90 I CA -0.619 60.691 61.300 0.017 0.000 1.191 90 I CB 1.531 39.539 38.000 0.014 0.000 1.343 90 I HN 0.650 nan 8.210 nan 0.000 0.458 91 S N 2.975 118.682 115.700 0.013 0.000 2.584 91 S HA 0.077 4.564 4.470 0.029 0.000 0.270 91 S C 0.721 175.325 174.600 0.007 0.000 1.346 91 S CA -0.503 57.703 58.200 0.011 0.000 1.018 91 S CB 0.890 64.096 63.200 0.010 0.000 0.899 91 S HN 0.584 nan 8.310 nan 0.000 0.542 92 D N 1.016 121.420 120.400 0.007 0.000 2.182 92 D HA -0.116 4.541 4.640 0.029 0.000 0.201 92 D C 1.487 177.787 176.300 0.001 0.000 0.986 92 D CA 1.653 55.655 54.000 0.004 0.000 0.847 92 D CB -0.310 40.493 40.800 0.006 0.000 0.942 92 D HN 0.868 nan 8.370 nan 0.000 0.467 93 D N 0.238 120.639 120.400 0.002 0.000 2.340 93 D HA -0.079 4.579 4.640 0.029 0.000 0.220 93 D C 1.114 177.414 176.300 -0.001 0.000 1.039 93 D CA 0.038 54.038 54.000 -0.000 0.000 0.866 93 D CB 0.176 40.976 40.800 0.001 0.000 0.913 93 D HN 0.238 nan 8.370 nan 0.000 0.523 94 L N -0.704 120.519 121.223 0.001 0.000 4.496 94 L HA -0.205 4.152 4.340 0.029 0.000 0.419 94 L C 1.546 178.418 176.870 0.004 0.000 1.139 94 L CA 0.534 55.374 54.840 0.001 0.000 0.975 94 L CB -1.970 40.087 42.059 -0.003 0.000 2.099 94 L HN 0.314 nan 8.230 nan 0.000 0.818 95 G N -0.697 108.106 108.800 0.005 0.000 2.838 95 G HA2 0.101 4.079 3.960 0.029 0.000 0.210 95 G HA3 0.101 4.079 3.960 0.029 0.000 0.210 95 G C 0.429 175.335 174.900 0.010 0.000 1.153 95 G CA 0.739 45.843 45.100 0.007 0.000 0.778 95 G HN 0.408 nan 8.290 nan 0.000 0.539 96 Q N 0.326 120.133 119.800 0.012 0.000 2.379 96 Q HA 0.500 4.858 4.340 0.029 0.000 0.278 96 Q C -1.413 174.598 176.000 0.018 0.000 1.068 96 Q CA -0.661 55.151 55.803 0.016 0.000 0.816 96 Q CB 2.135 30.882 28.738 0.015 0.000 1.387 96 Q HN 0.133 nan 8.270 nan 0.000 0.413 97 T N -0.385 114.183 114.554 0.023 0.000 2.887 97 T HA 0.686 5.053 4.350 0.029 0.000 0.288 97 T C -0.608 174.110 174.700 0.030 0.000 1.021 97 T CA -0.570 61.545 62.100 0.026 0.000 1.000 97 T CB 1.836 70.721 68.868 0.028 0.000 1.034 97 T HN 0.412 nan 8.240 nan 0.000 0.467 98 T N 3.177 117.748 114.554 0.029 0.000 2.812 98 T HA 0.589 4.956 4.350 0.029 0.000 0.282 98 T C -1.217 173.499 174.700 0.026 0.000 0.990 98 T CA -0.621 61.495 62.100 0.027 0.000 0.960 98 T CB 1.191 70.072 68.868 0.021 0.000 0.948 98 T HN 0.615 nan 8.240 nan 0.000 0.438 99 L N 3.683 124.920 121.223 0.024 0.000 2.342 99 L HA 0.540 4.898 4.340 0.029 0.000 0.276 99 L C -0.534 176.321 176.870 -0.026 0.000 0.997 99 L CA -0.289 54.562 54.840 0.019 0.000 0.838 99 L CB 1.102 43.185 42.059 0.041 0.000 1.224 99 L HN 0.604 nan 8.230 nan 0.000 0.416 100 E N 3.492 123.652 120.200 -0.067 0.000 2.195 100 E HA 0.635 5.003 4.350 0.029 0.000 0.271 100 E C -1.304 175.149 176.600 -0.246 0.000 0.923 100 E CA -0.860 55.389 56.400 -0.251 0.000 0.790 100 E CB 2.633 32.091 29.700 -0.403 0.000 1.155 100 E HN 0.341 nan 8.360 nan 0.000 0.402 101 V N 3.868 123.575 119.914 -0.345 0.000 2.448 101 V HA 0.440 4.578 4.120 0.029 0.000 0.295 101 V C -0.885 174.997 176.094 -0.355 0.000 1.025 101 V CA -0.666 61.515 62.300 -0.198 0.000 0.859 101 V CB 0.442 32.219 31.823 -0.076 0.000 0.988 101 V HN 0.533 nan 8.190 nan 0.000 0.431 102 F N 2.091 122.002 119.950 -0.064 0.000 2.556 102 F HA 0.576 5.121 4.527 0.030 0.000 0.327 102 F C 0.756 176.524 175.800 -0.052 0.000 1.059 102 F CA -1.018 56.931 58.000 -0.085 0.000 0.953 102 F CB 1.521 40.468 39.000 -0.087 0.000 1.227 102 F HN 0.296 nan 8.300 nan 0.000 0.478 103 K N -0.003 120.485 120.400 0.145 0.000 2.188 103 K HA 0.055 4.393 4.320 0.029 0.000 0.246 103 K C 1.199 177.841 176.600 0.071 0.000 1.026 103 K CA 0.560 56.895 56.287 0.081 0.000 0.871 103 K CB 0.290 32.821 32.500 0.051 0.000 1.042 103 K HN 0.773 nan 8.250 nan 0.000 0.509 104 S N 0.307 116.029 115.700 0.037 0.000 2.469 104 S HA -0.143 4.345 4.470 0.029 0.000 0.238 104 S C 1.210 175.805 174.600 -0.009 0.000 0.998 104 S CA 1.539 59.749 58.200 0.016 0.000 0.957 104 S CB -0.451 62.756 63.200 0.011 0.000 0.764 104 S HN 0.713 nan 8.310 nan 0.000 0.514 105 D N 1.163 121.557 120.400 -0.010 0.000 2.350 105 D HA 0.113 4.770 4.640 0.029 0.000 0.216 105 D C 1.551 177.792 176.300 -0.098 0.000 0.968 105 D CA 0.746 54.721 54.000 -0.041 0.000 0.894 105 D CB -1.270 39.513 40.800 -0.029 0.000 0.909 105 D HN 0.616 nan 8.370 nan 0.000 0.520 106 G N -0.269 108.462 108.800 -0.116 0.000 2.166 106 G HA2 -0.342 3.636 3.960 0.029 0.000 0.260 106 G HA3 -0.342 3.636 3.960 0.029 0.000 0.260 106 G C 0.940 175.465 174.900 -0.626 0.000 0.986 106 G CA 1.192 46.085 45.100 -0.344 0.000 0.683 106 G HN 0.831 nan 8.290 nan 0.000 0.527 107 S N -2.801 112.748 115.700 -0.253 0.000 2.691 107 S HA 0.284 4.771 4.470 0.029 0.000 0.258 107 S C 0.579 175.263 174.600 0.140 0.000 1.078 107 S CA 0.982 59.098 58.200 -0.140 0.000 1.000 107 S CB 0.580 63.711 63.200 -0.116 0.000 0.942 107 S HN 0.520 nan 8.310 nan 0.000 0.521 108 T N 4.016 118.647 114.554 0.129 0.000 2.727 108 T HA 0.471 4.838 4.350 0.029 0.000 0.295 108 T C -0.089 174.626 174.700 0.025 0.000 0.915 108 T CA -0.226 61.907 62.100 0.056 0.000 1.066 108 T CB 0.309 69.191 68.868 0.024 0.000 0.891 108 T HN 0.274 nan 8.240 nan 0.000 0.516 109 L N 3.603 124.676 121.223 -0.250 0.000 2.461 109 L HA 0.158 4.516 4.340 0.029 0.000 0.272 109 L C 1.335 177.978 176.870 -0.379 0.000 1.197 109 L CA -0.199 54.264 54.840 -0.629 0.000 0.836 109 L CB 0.699 41.906 42.059 -1.420 0.000 1.105 109 L HN 0.482 nan 8.230 nan 0.000 0.477 110 V N 0.238 119.983 119.914 -0.282 0.000 2.743 110 V HA 0.108 4.246 4.120 0.029 0.000 0.237 110 V C 0.479 176.601 176.094 0.047 0.000 1.113 110 V CA 0.956 63.221 62.300 -0.058 0.000 1.141 110 V CB 0.907 32.705 31.823 -0.042 0.000 0.873 110 V HN 0.891 nan 8.190 nan 0.000 0.486 111 S N -0.220 115.436 115.700 -0.073 0.000 2.570 111 S HA 0.684 5.172 4.470 0.029 0.000 0.270 111 S C -1.092 173.429 174.600 -0.132 0.000 1.149 111 S CA -0.761 57.394 58.200 -0.076 0.000 0.837 111 S CB 2.790 65.920 63.200 -0.116 0.000 1.124 111 S HN 0.297 nan 8.310 nan 0.000 0.465 112 K N 0.820 121.154 120.400 -0.110 0.000 2.581 112 K HA 0.459 4.796 4.320 0.029 0.000 0.249 112 K C -1.811 174.757 176.600 -0.054 0.000 0.966 112 K CA -0.443 55.800 56.287 -0.074 0.000 0.811 112 K CB 1.623 34.132 32.500 0.016 0.000 1.223 112 K HN 0.760 nan 8.250 nan 0.000 0.438 113 K N 4.003 124.424 120.400 0.034 0.000 2.358 113 K HA 0.376 4.713 4.320 0.029 0.000 0.260 113 K C -1.483 175.167 176.600 0.083 0.000 0.956 113 K CA -0.730 55.635 56.287 0.129 0.000 0.834 113 K CB 1.721 34.355 32.500 0.224 0.000 1.102 113 K HN 0.321 nan 8.250 nan 0.000 0.431 114 V N 3.633 123.596 119.914 0.081 0.000 2.384 114 V HA 0.371 4.509 4.120 0.029 0.000 0.287 114 V C -0.536 175.595 176.094 0.061 0.000 1.020 114 V CA -0.604 61.729 62.300 0.056 0.000 0.850 114 V CB 1.698 33.544 31.823 0.039 0.000 0.987 114 V HN 0.843 nan 8.190 nan 0.000 0.436 115 T N 3.291 117.875 114.554 0.051 0.000 2.824 115 T HA 0.486 4.854 4.350 0.029 0.000 0.282 115 T C -0.039 174.680 174.700 0.033 0.000 0.993 115 T CA -0.431 61.697 62.100 0.047 0.000 0.967 115 T CB 1.648 70.546 68.868 0.049 0.000 0.960 115 T HN 0.600 nan 8.240 nan 0.000 0.441 116 S N 1.571 117.287 115.700 0.027 0.000 2.687 116 S HA 0.300 4.788 4.470 0.029 0.000 0.283 116 S C 1.477 176.087 174.600 0.017 0.000 1.170 116 S CA -0.954 57.257 58.200 0.019 0.000 1.008 116 S CB 1.541 64.750 63.200 0.015 0.000 1.026 116 S HN 0.785 nan 8.310 nan 0.000 0.541 117 K N 1.573 121.981 120.400 0.013 0.000 2.089 117 K HA -0.206 4.132 4.320 0.029 0.000 0.210 117 K C 0.941 177.547 176.600 0.011 0.000 1.048 117 K CA 2.028 58.322 56.287 0.011 0.000 0.926 117 K CB -0.625 31.880 32.500 0.008 0.000 0.714 117 K HN 0.514 nan 8.250 nan 0.000 0.448 118 D N 0.604 121.010 120.400 0.010 0.000 2.254 118 D HA -0.204 4.453 4.640 0.029 0.000 0.201 118 D C 0.453 176.760 176.300 0.012 0.000 0.998 118 D CA 1.494 55.500 54.000 0.009 0.000 0.885 118 D CB 0.105 40.909 40.800 0.007 0.000 0.915 118 D HN 0.336 nan 8.370 nan 0.000 0.460 119 K N -1.645 118.765 120.400 0.016 0.000 3.548 119 K HA -0.143 4.195 4.320 0.029 0.000 0.296 119 K C 0.149 176.762 176.600 0.022 0.000 1.324 119 K CA 0.820 57.119 56.287 0.021 0.000 0.976 119 K CB -2.589 29.923 32.500 0.019 0.000 1.294 119 K HN 0.411 nan 8.250 nan 0.000 0.464 120 S N 1.321 117.031 115.700 0.017 0.000 2.585 120 S HA 0.545 5.033 4.470 0.029 0.000 0.273 120 S C 0.434 175.050 174.600 0.027 0.000 1.339 120 S CA 0.103 58.311 58.200 0.014 0.000 1.028 120 S CB 1.918 65.121 63.200 0.004 0.000 0.906 120 S HN 0.447 nan 8.310 nan 0.000 0.528 121 S N -0.068 115.651 115.700 0.032 0.000 2.607 121 S HA 0.801 5.289 4.470 0.029 0.000 0.273 121 S C -0.750 173.890 174.600 0.068 0.000 1.148 121 S CA -0.774 57.462 58.200 0.059 0.000 0.833 121 S CB 1.292 64.545 63.200 0.089 0.000 1.130 121 S HN 1.194 nan 8.310 nan 0.000 0.470 122 T N -0.647 113.964 114.554 0.095 0.000 2.863 122 T HA 0.673 5.041 4.350 0.029 0.000 0.285 122 T C -1.451 173.376 174.700 0.211 0.000 1.009 122 T CA -0.577 61.596 62.100 0.123 0.000 0.989 122 T CB 1.321 70.230 68.868 0.068 0.000 1.004 122 T HN 0.821 nan 8.240 nan 0.000 0.455 123 Y N 0.936 121.311 120.300 0.125 0.000 2.361 123 Y HA 0.557 5.124 4.550 0.029 0.000 0.337 123 Y C -0.679 175.232 175.900 0.019 0.000 0.965 123 Y CA -0.896 57.269 58.100 0.108 0.000 1.091 123 Y CB 1.669 40.248 38.460 0.197 0.000 1.182 123 Y HN 0.833 nan 8.280 nan 0.000 0.450 124 E N 6.318 126.185 120.200 -0.553 0.000 2.187 124 E HA 0.407 4.774 4.350 0.029 0.000 0.268 124 E C -1.682 174.276 176.600 -1.071 0.000 0.896 124 E CA -0.970 55.001 56.400 -0.715 0.000 0.766 124 E CB 2.365 31.755 29.700 -0.517 0.000 1.142 124 E HN 0.450 nan 8.360 nan 0.000 0.408 125 L N 4.584 125.050 121.223 -1.262 0.000 2.341 125 L HA 0.534 4.892 4.340 0.029 0.000 0.278 125 L C -1.587 174.770 176.870 -0.856 0.000 1.005 125 L CA -0.462 53.801 54.840 -0.961 0.000 0.818 125 L CB 0.585 41.983 42.059 -1.101 0.000 1.259 125 L HN 0.558 nan 8.230 nan 0.000 0.418 126 F N 3.072 122.850 119.950 -0.288 0.000 2.470 126 F HA 0.417 4.962 4.527 0.030 0.000 0.329 126 F C 0.771 176.520 175.800 -0.084 0.000 1.072 126 F CA -0.714 57.184 58.000 -0.170 0.000 0.989 126 F CB 1.137 40.037 39.000 -0.167 0.000 1.193 126 F HN 0.604 nan 8.300 nan 0.000 0.481 127 N N 0.337 119.107 118.700 0.116 0.000 2.322 127 N HA 0.056 4.814 4.740 0.029 0.000 0.270 127 N C 0.531 176.097 175.510 0.092 0.000 1.286 127 N CA -0.285 52.821 53.050 0.092 0.000 0.948 127 N CB 0.263 38.797 38.487 0.078 0.000 1.164 127 N HN 0.499 nan 8.380 nan 0.000 0.551 128 E N -0.262 119.980 120.200 0.070 0.000 2.265 128 E HA -0.118 4.249 4.350 0.029 0.000 0.196 128 E C 0.850 177.479 176.600 0.049 0.000 0.996 128 E CA 0.982 57.416 56.400 0.056 0.000 0.832 128 E CB -0.161 29.567 29.700 0.047 0.000 0.756 128 E HN 0.614 nan 8.360 nan 0.000 0.491 129 K N -0.629 119.802 120.400 0.052 0.000 2.486 129 K HA 0.040 4.377 4.320 0.029 0.000 0.194 129 K C 1.096 177.722 176.600 0.043 0.000 1.033 129 K CA 0.560 56.873 56.287 0.043 0.000 1.004 129 K CB 0.350 32.875 32.500 0.041 0.000 0.798 129 K HN 0.192 nan 8.250 nan 0.000 0.495 130 G N 1.807 110.646 108.800 0.065 0.000 2.141 130 G HA2 -0.244 3.734 3.960 0.029 0.000 0.231 130 G HA3 -0.244 3.734 3.960 0.029 0.000 0.231 130 G C -0.550 174.438 174.900 0.147 0.000 0.984 130 G CA -0.251 44.874 45.100 0.042 0.000 0.660 130 G HN 0.358 nan 8.290 nan 0.000 0.525 131 E N -0.405 119.904 120.200 0.183 0.000 2.231 131 E HA 0.573 4.941 4.350 0.029 0.000 0.277 131 E C 0.223 176.910 176.600 0.145 0.000 0.999 131 E CA -1.082 55.415 56.400 0.162 0.000 0.827 131 E CB 1.866 31.607 29.700 0.067 0.000 1.101 131 E HN 0.188 nan 8.360 nan 0.000 0.393 132 L N 2.813 124.018 121.223 -0.031 0.000 2.513 132 L HA -0.051 4.307 4.340 0.029 0.000 0.272 132 L C 0.907 177.616 176.870 -0.270 0.000 1.187 132 L CA 0.910 55.451 54.840 -0.497 0.000 0.895 132 L CB 0.621 42.286 42.059 -0.656 0.000 1.147 132 L HN 0.691 nan 8.230 nan 0.000 0.483 133 S N 4.715 120.264 115.700 -0.252 0.000 2.591 133 S HA 0.301 4.789 4.470 0.029 0.000 0.235 133 S C 0.170 174.932 174.600 0.270 0.000 1.074 133 S CA 0.176 58.408 58.200 0.053 0.000 0.925 133 S CB -0.163 63.087 63.200 0.084 0.000 0.818 133 S HN 0.593 nan 8.310 nan 0.000 0.535 134 F N 0.129 120.079 119.950 0.000 0.000 2.662 134 F HA 0.828 5.373 4.527 0.030 0.000 0.312 134 F C -1.181 174.630 175.800 0.017 0.000 1.113 134 F CA -1.183 56.853 58.000 0.060 0.000 0.951 134 F CB 1.624 40.645 39.000 0.036 0.000 1.344 134 F HN 0.053 nan 8.300 nan 0.000 0.462 135 K N 1.999 122.630 120.400 0.385 0.000 2.468 135 K HA 0.474 4.811 4.320 0.029 0.000 0.252 135 K C -2.583 174.306 176.600 0.482 0.000 0.932 135 K CA -0.809 55.639 56.287 0.269 0.000 0.794 135 K CB 2.253 34.862 32.500 0.182 0.000 1.241 135 K HN 0.836 nan 8.250 nan 0.000 0.428 136 Y N 4.860 125.389 120.300 0.381 0.000 2.338 136 Y HA 0.510 5.077 4.550 0.029 0.000 0.333 136 Y C -1.419 174.637 175.900 0.260 0.000 0.968 136 Y CA -0.803 57.533 58.100 0.394 0.000 1.123 136 Y CB 0.958 39.734 38.460 0.526 0.000 1.165 136 Y HN 0.478 nan 8.280 nan 0.000 0.452 137 I N 5.361 125.786 120.570 -0.241 0.000 2.465 137 I HA 0.415 4.603 4.170 0.029 0.000 0.291 137 I C -0.651 175.272 176.117 -0.324 0.000 1.014 137 I CA -0.527 60.669 61.300 -0.173 0.000 1.093 137 I CB 2.306 40.257 38.000 -0.081 0.000 1.267 137 I HN 0.534 nan 8.210 nan 0.000 0.431 138 T N 5.241 119.685 114.554 -0.184 0.000 2.786 138 T HA 0.505 4.872 4.350 0.029 0.000 0.283 138 T C -0.245 174.418 174.700 -0.062 0.000 0.992 138 T CA -0.595 61.422 62.100 -0.139 0.000 0.954 138 T CB 1.502 70.340 68.868 -0.049 0.000 0.934 138 T HN 0.382 nan 8.240 nan 0.000 0.440 139 R N 1.410 121.875 120.500 -0.057 0.000 2.700 139 R HA 0.795 5.153 4.340 0.029 0.000 0.253 139 R C 1.259 177.548 176.300 -0.018 0.000 1.091 139 R CA -0.271 55.808 56.100 -0.035 0.000 1.104 139 R CB 0.192 30.467 30.300 -0.042 0.000 1.202 139 R HN 0.610 nan 8.270 nan 0.000 0.532 140 A N 0.392 123.205 122.820 -0.012 0.000 1.854 140 A HA -0.098 4.240 4.320 0.029 0.000 0.214 140 A C 1.371 178.950 177.584 -0.009 0.000 1.192 140 A CA 1.630 53.663 52.037 -0.006 0.000 0.611 140 A CB -0.758 18.240 19.000 -0.003 0.000 0.832 140 A HN 0.880 nan 8.150 nan 0.000 0.442 141 D N -1.079 119.312 120.400 -0.013 0.000 2.382 141 D HA -0.294 4.364 4.640 0.029 0.000 0.194 141 D C 1.260 177.550 176.300 -0.016 0.000 1.026 141 D CA 2.255 56.245 54.000 -0.016 0.000 0.913 141 D CB 0.044 40.830 40.800 -0.024 0.000 0.894 141 D HN 0.465 nan 8.370 nan 0.000 0.453 142 K N -1.225 119.165 120.400 -0.017 0.000 3.542 142 K HA -0.139 4.199 4.320 0.029 0.000 0.243 142 K C -0.030 176.561 176.600 -0.016 0.000 1.108 142 K CA 1.085 57.366 56.287 -0.009 0.000 0.988 142 K CB -1.509 30.991 32.500 -0.001 0.000 1.367 142 K HN 0.212 nan 8.250 nan 0.000 0.583 143 S N 0.173 115.853 115.700 -0.033 0.000 2.606 143 S HA 0.583 5.071 4.470 0.029 0.000 0.257 143 S C 0.414 174.971 174.600 -0.072 0.000 1.327 143 S CA -0.010 58.159 58.200 -0.052 0.000 0.984 143 S CB 1.379 64.540 63.200 -0.066 0.000 0.941 143 S HN 0.937 nan 8.310 nan 0.000 0.576 144 S N -1.028 114.614 115.700 -0.095 0.000 2.638 144 S HA 0.790 5.278 4.470 0.029 0.000 0.274 144 S C -1.057 173.454 174.600 -0.149 0.000 1.157 144 S CA -0.844 57.258 58.200 -0.164 0.000 0.826 144 S CB 1.582 64.671 63.200 -0.185 0.000 1.139 144 S HN 0.757 nan 8.310 nan 0.000 0.474 145 T N 1.696 116.147 114.554 -0.171 0.000 2.912 145 T HA 0.581 4.949 4.350 0.029 0.000 0.299 145 T C -2.096 172.681 174.700 0.130 0.000 1.052 145 T CA -0.384 61.691 62.100 -0.042 0.000 0.996 145 T CB 1.262 70.092 68.868 -0.062 0.000 1.070 145 T HN 0.683 nan 8.240 nan 0.000 0.465 146 Y N 1.761 122.174 120.300 0.188 0.000 2.361 146 Y HA 0.604 5.171 4.550 0.029 0.000 0.337 146 Y C -0.705 175.314 175.900 0.197 0.000 0.965 146 Y CA -0.861 57.445 58.100 0.343 0.000 1.091 146 Y CB 1.311 40.041 38.460 0.451 0.000 1.182 146 Y HN 0.617 nan 8.280 nan 0.000 0.450 147 E N 6.586 126.542 120.200 -0.407 0.000 2.224 147 E HA 0.389 4.756 4.350 0.029 0.000 0.265 147 E C -1.699 174.481 176.600 -0.700 0.000 0.878 147 E CA -0.937 55.161 56.400 -0.502 0.000 0.759 147 E CB 2.544 32.047 29.700 -0.329 0.000 1.164 147 E HN 0.530 nan 8.360 nan 0.000 0.414 148 L N 4.480 125.319 121.223 -0.641 0.000 2.322 148 L HA 0.548 4.905 4.340 0.029 0.000 0.281 148 L C -1.532 175.025 176.870 -0.521 0.000 1.014 148 L CA -0.529 54.106 54.840 -0.342 0.000 0.815 148 L CB 0.608 42.656 42.059 -0.018 0.000 1.247 148 L HN 0.582 nan 8.230 nan 0.000 0.421 149 F N 3.222 123.178 119.950 0.010 0.000 2.480 149 F HA 0.382 4.927 4.527 0.030 0.000 0.329 149 F C 0.621 176.438 175.800 0.028 0.000 1.091 149 F CA -0.807 57.191 58.000 -0.004 0.000 0.972 149 F CB 1.442 40.414 39.000 -0.046 0.000 1.150 149 F HN 0.581 nan 8.300 nan 0.000 0.467 150 N N 0.295 119.102 118.700 0.178 0.000 2.418 150 N HA 0.106 4.864 4.740 0.029 0.000 0.283 150 N C 0.718 176.298 175.510 0.117 0.000 1.267 150 N CA -0.511 52.614 53.050 0.125 0.000 0.975 150 N CB 0.146 38.689 38.487 0.093 0.000 1.167 150 N HN 0.728 nan 8.380 nan 0.000 0.581 151 E N -0.806 119.446 120.200 0.087 0.000 2.160 151 E HA -0.190 4.178 4.350 0.029 0.000 0.195 151 E C 0.488 177.126 176.600 0.063 0.000 0.991 151 E CA 1.183 57.626 56.400 0.071 0.000 0.810 151 E CB 0.062 29.797 29.700 0.058 0.000 0.742 151 E HN 0.603 nan 8.360 nan 0.000 0.466 152 K N -1.012 119.426 120.400 0.064 0.000 2.446 152 K HA 0.151 4.488 4.320 0.029 0.000 0.203 152 K C 0.870 177.503 176.600 0.056 0.000 1.027 152 K CA 0.670 56.988 56.287 0.052 0.000 1.166 152 K CB 0.668 33.194 32.500 0.044 0.000 0.869 152 K HN 0.195 nan 8.250 nan 0.000 0.504 153 G N 1.214 110.061 108.800 0.078 0.000 2.148 153 G HA2 -0.275 3.703 3.960 0.029 0.000 0.254 153 G HA3 -0.275 3.703 3.960 0.029 0.000 0.254 153 G C -0.459 174.528 174.900 0.144 0.000 0.981 153 G CA 0.189 45.334 45.100 0.075 0.000 0.670 153 G HN 0.522 nan 8.290 nan 0.000 0.528 154 E N -0.670 119.621 120.200 0.152 0.000 2.248 154 E HA 0.557 4.925 4.350 0.029 0.000 0.272 154 E C 0.041 176.727 176.600 0.143 0.000 1.008 154 E CA -1.137 55.343 56.400 0.133 0.000 0.856 154 E CB 1.869 31.606 29.700 0.061 0.000 1.120 154 E HN 0.180 nan 8.360 nan 0.000 0.397 155 L N 1.789 123.007 121.223 -0.009 0.000 2.462 155 L HA -0.010 4.347 4.340 0.029 0.000 0.272 155 L C 0.890 177.642 176.870 -0.196 0.000 1.166 155 L CA 0.871 55.493 54.840 -0.363 0.000 0.880 155 L CB 1.060 42.748 42.059 -0.619 0.000 1.142 155 L HN 0.503 nan 8.230 nan 0.000 0.473 156 S N 4.400 120.026 115.700 -0.124 0.000 2.591 156 S HA 0.290 4.777 4.470 0.029 0.000 0.235 156 S C -0.085 174.689 174.600 0.290 0.000 1.074 156 S CA -0.206 58.054 58.200 0.100 0.000 0.925 156 S CB 0.067 63.321 63.200 0.091 0.000 0.818 156 S HN 0.570 nan 8.310 nan 0.000 0.535 157 F N 1.383 121.350 119.950 0.028 0.000 2.608 157 F HA 0.670 5.214 4.527 0.029 0.000 0.309 157 F C -1.055 174.803 175.800 0.097 0.000 1.103 157 F CA -0.728 57.347 58.000 0.124 0.000 0.954 157 F CB 1.535 40.613 39.000 0.130 0.000 1.267 157 F HN -0.094 nan 8.300 nan 0.000 0.444 158 K N 4.768 124.776 120.400 -0.653 0.000 2.464 158 K HA 0.407 4.745 4.320 0.029 0.000 0.253 158 K C -2.378 173.876 176.600 -0.577 0.000 0.933 158 K CA -0.824 55.213 56.287 -0.417 0.000 0.801 158 K CB 2.174 34.620 32.500 -0.091 0.000 1.271 158 K HN 0.757 nan 8.250 nan 0.000 0.430 159 Y N 4.954 125.092 120.300 -0.271 0.000 2.361 159 Y HA 0.557 5.125 4.550 0.029 0.000 0.337 159 Y C -1.408 174.432 175.900 -0.100 0.000 0.965 159 Y CA -0.772 57.209 58.100 -0.198 0.000 1.091 159 Y CB 1.024 39.511 38.460 0.046 0.000 1.182 159 Y HN 0.432 nan 8.280 nan 0.000 0.450 160 I N 6.090 126.168 120.570 -0.820 0.000 2.533 160 I HA 0.397 4.584 4.170 0.029 0.000 0.290 160 I C -0.882 174.787 176.117 -0.747 0.000 1.056 160 I CA -0.651 60.307 61.300 -0.571 0.000 1.057 160 I CB 2.450 40.266 38.000 -0.307 0.000 1.240 160 I HN 0.595 nan 8.210 nan 0.000 0.423 161 T N 5.323 119.572 114.554 -0.508 0.000 2.885 161 T HA 0.626 4.994 4.350 0.029 0.000 0.285 161 T C -0.242 174.362 174.700 -0.160 0.000 1.019 161 T CA -0.849 61.064 62.100 -0.312 0.000 1.010 161 T CB 2.091 70.861 68.868 -0.164 0.000 1.022 161 T HN 0.481 nan 8.240 nan 0.000 0.466 162 R N 0.155 120.591 120.500 -0.106 0.000 2.919 162 R HA 0.717 5.075 4.340 0.029 0.000 0.260 162 R C 1.272 177.551 176.300 -0.036 0.000 1.067 162 R CA -0.894 55.165 56.100 -0.068 0.000 1.003 162 R CB 1.002 31.263 30.300 -0.066 0.000 1.192 162 R HN 0.671 nan 8.270 nan 0.000 0.488 163 A N 0.893 123.697 122.820 -0.027 0.000 1.972 163 A HA -0.190 4.148 4.320 0.029 0.000 0.219 163 A C 1.322 178.901 177.584 -0.008 0.000 1.169 163 A CA 2.019 54.048 52.037 -0.013 0.000 0.635 163 A CB -0.547 18.446 19.000 -0.011 0.000 0.810 163 A HN 0.855 nan 8.150 nan 0.000 0.446 164 D N -1.660 118.732 120.400 -0.013 0.000 2.378 164 D HA -0.099 4.559 4.640 0.029 0.000 0.227 164 D C 0.437 176.735 176.300 -0.004 0.000 1.012 164 D CA 0.763 54.759 54.000 -0.008 0.000 0.905 164 D CB -0.168 40.626 40.800 -0.010 0.000 0.895 164 D HN 0.281 nan 8.370 nan 0.000 0.532 165 K N -0.722 119.675 120.400 -0.006 0.000 3.434 165 K HA -0.124 4.213 4.320 0.029 0.000 0.303 165 K C -0.042 176.562 176.600 0.007 0.000 1.351 165 K CA 0.879 57.170 56.287 0.007 0.000 0.900 165 K CB -2.704 29.807 32.500 0.018 0.000 1.385 165 K HN 0.553 nan 8.250 nan 0.000 0.477 166 S N -0.230 115.461 115.700 -0.015 0.000 2.652 166 S HA 0.669 5.157 4.470 0.029 0.000 0.270 166 S C 0.223 174.791 174.600 -0.054 0.000 1.243 166 S CA -0.512 57.676 58.200 -0.020 0.000 0.999 166 S CB 2.335 65.516 63.200 -0.032 0.000 0.973 166 S HN 0.134 nan 8.310 nan 0.000 0.544 167 S N 0.361 116.035 115.700 -0.043 0.000 2.548 167 S HA 0.739 5.227 4.470 0.029 0.000 0.286 167 S C -0.892 173.628 174.600 -0.133 0.000 1.098 167 S CA -0.734 57.378 58.200 -0.148 0.000 0.930 167 S CB 1.969 65.197 63.200 0.046 0.000 1.070 167 S HN 0.826 nan 8.310 nan 0.000 0.480 168 T N 2.538 116.898 114.554 -0.323 0.000 2.886 168 T HA 0.573 4.941 4.350 0.029 0.000 0.292 168 T C -1.739 172.849 174.700 -0.186 0.000 1.012 168 T CA -0.378 61.652 62.100 -0.118 0.000 0.982 168 T CB 0.622 69.424 68.868 -0.109 0.000 1.018 168 T HN 0.456 nan 8.240 nan 0.000 0.451 169 Y N 1.305 121.740 120.300 0.225 0.000 2.331 169 Y HA 0.524 5.090 4.550 0.027 0.000 0.334 169 Y C 0.440 176.454 175.900 0.189 0.000 0.960 169 Y CA -0.970 57.310 58.100 0.301 0.000 1.130 169 Y CB 1.451 40.295 38.460 0.640 0.000 1.164 169 Y HN 0.541 nan 8.280 nan 0.000 0.458 170 E N 3.243 123.390 120.200 -0.089 0.000 2.234 170 E HA 0.503 4.871 4.350 0.029 0.000 0.266 170 E C -1.684 174.569 176.600 -0.578 0.000 0.877 170 E CA -1.055 55.135 56.400 -0.349 0.000 0.758 170 E CB 2.791 32.251 29.700 -0.401 0.000 1.170 170 E HN 0.414 nan 8.360 nan 0.000 0.415 171 L N 3.687 124.377 121.223 -0.889 0.000 2.322 171 L HA 0.546 4.904 4.340 0.029 0.000 0.281 171 L C -1.649 174.795 176.870 -0.711 0.000 1.014 171 L CA -0.240 54.189 54.840 -0.685 0.000 0.815 171 L CB 0.567 42.037 42.059 -0.982 0.000 1.247 171 L HN 0.411 nan 8.230 nan 0.000 0.421 172 F N 2.968 122.822 119.950 -0.159 0.000 2.470 172 F HA 0.523 5.068 4.527 0.030 0.000 0.329 172 F C 0.426 176.189 175.800 -0.062 0.000 1.072 172 F CA -0.628 57.301 58.000 -0.118 0.000 0.989 172 F CB 1.317 40.250 39.000 -0.111 0.000 1.193 172 F HN 0.659 nan 8.300 nan 0.000 0.481 173 N N -0.201 118.575 118.700 0.127 0.000 2.538 173 N HA 0.170 4.928 4.740 0.029 0.000 0.292 173 N C 0.600 176.166 175.510 0.093 0.000 1.262 173 N CA -0.626 52.477 53.050 0.088 0.000 0.976 173 N CB 0.226 38.749 38.487 0.061 0.000 1.161 173 N HN 0.667 nan 8.380 nan 0.000 0.598 174 E N -0.409 119.833 120.200 0.069 0.000 2.130 174 E HA -0.186 4.181 4.350 0.029 0.000 0.196 174 E C 0.645 177.274 176.600 0.048 0.000 0.998 174 E CA 1.616 58.049 56.400 0.056 0.000 0.806 174 E CB -0.018 29.711 29.700 0.048 0.000 0.738 174 E HN 0.617 nan 8.360 nan 0.000 0.459 175 K N -1.224 119.205 120.400 0.048 0.000 2.487 175 K HA 0.148 4.486 4.320 0.029 0.000 0.192 175 K C 0.850 177.473 176.600 0.038 0.000 1.027 175 K CA 0.447 56.756 56.287 0.036 0.000 1.054 175 K CB 0.485 33.004 32.500 0.031 0.000 0.824 175 K HN 0.273 nan 8.250 nan 0.000 0.510 176 G N 1.896 110.733 108.800 0.062 0.000 2.147 176 G HA2 -0.279 3.698 3.960 0.029 0.000 0.244 176 G HA3 -0.279 3.698 3.960 0.029 0.000 0.244 176 G C -0.462 174.533 174.900 0.158 0.000 1.005 176 G CA 0.067 45.207 45.100 0.066 0.000 0.713 176 G HN 0.404 nan 8.290 nan 0.000 0.515 177 E N -0.862 119.417 120.200 0.132 0.000 2.232 177 E HA 0.654 5.021 4.350 0.029 0.000 0.264 177 E C 0.613 177.184 176.600 -0.049 0.000 0.973 177 E CA -1.073 55.356 56.400 0.048 0.000 0.849 177 E CB 1.370 31.054 29.700 -0.027 0.000 1.198 177 E HN 0.219 nan 8.360 nan 0.000 0.407 178 L N 1.676 122.698 121.223 -0.333 0.000 2.456 178 L HA -0.010 4.348 4.340 0.029 0.000 0.272 178 L C 1.453 178.122 176.870 -0.335 0.000 1.189 178 L CA 0.245 54.722 54.840 -0.604 0.000 0.846 178 L CB 0.639 42.162 42.059 -0.892 0.000 1.111 178 L HN 0.686 nan 8.230 nan 0.000 0.475 179 S N 3.179 118.750 115.700 -0.216 0.000 2.460 179 S HA 0.157 4.645 4.470 0.029 0.000 0.226 179 S C 0.129 174.903 174.600 0.290 0.000 1.057 179 S CA -0.275 57.958 58.200 0.054 0.000 0.948 179 S CB 0.218 63.420 63.200 0.004 0.000 0.822 179 S HN 0.520 nan 8.310 nan 0.000 0.512 180 F N -0.234 119.803 119.950 0.145 0.000 2.645 180 F HA 0.811 5.355 4.527 0.029 0.000 0.310 180 F C -1.147 174.749 175.800 0.160 0.000 1.102 180 F CA -1.244 56.859 58.000 0.171 0.000 0.952 180 F CB 1.641 40.728 39.000 0.145 0.000 1.326 180 F HN 0.004 nan 8.300 nan 0.000 0.456 181 K N 2.503 123.275 120.400 0.620 0.000 2.535 181 K HA 0.409 4.746 4.320 0.029 0.000 0.250 181 K C -2.580 174.418 176.600 0.664 0.000 0.948 181 K CA -0.741 55.859 56.287 0.522 0.000 0.796 181 K CB 2.087 34.767 32.500 0.300 0.000 1.216 181 K HN 0.811 nan 8.250 nan 0.000 0.432 182 Y N 5.312 125.975 120.300 0.606 0.000 2.376 182 Y HA 0.542 5.111 4.550 0.031 0.000 0.340 182 Y C -1.314 174.851 175.900 0.442 0.000 0.965 182 Y CA -1.030 57.388 58.100 0.530 0.000 1.078 182 Y CB 1.005 39.692 38.460 0.378 0.000 1.193 182 Y HN 0.461 nan 8.280 nan 0.000 0.452 183 I N 5.775 126.170 120.570 -0.292 0.000 2.466 183 I HA 0.359 4.547 4.170 0.029 0.000 0.289 183 I C -0.698 175.134 176.117 -0.475 0.000 1.026 183 I CA -0.835 60.320 61.300 -0.242 0.000 1.078 183 I CB 2.247 40.208 38.000 -0.066 0.000 1.249 183 I HN 0.665 nan 8.210 nan 0.000 0.429 184 T N 2.676 117.079 114.554 -0.251 0.000 2.797 184 T HA 0.700 5.067 4.350 0.029 0.000 0.279 184 T C -0.204 174.478 174.700 -0.030 0.000 0.991 184 T CA -0.964 61.059 62.100 -0.128 0.000 0.979 184 T CB 1.649 70.536 68.868 0.031 0.000 0.943 184 T HN 0.383 nan 8.240 nan 0.000 0.444 185 R N 1.554 122.045 120.500 -0.017 0.000 2.607 185 R HA 0.759 5.117 4.340 0.029 0.000 0.261 185 R C 1.673 177.985 176.300 0.019 0.000 1.051 185 R CA -0.322 55.779 56.100 0.002 0.000 1.110 185 R CB 0.059 30.360 30.300 0.003 0.000 1.158 185 R HN 0.774 nan 8.270 nan 0.000 0.543 186 A N 0.833 123.664 122.820 0.018 0.000 2.019 186 A HA -0.173 4.165 4.320 0.029 0.000 0.219 186 A C 1.036 178.634 177.584 0.024 0.000 1.164 186 A CA 1.921 53.972 52.037 0.023 0.000 0.644 186 A CB -0.610 18.401 19.000 0.017 0.000 0.805 186 A HN 0.821 nan 8.150 nan 0.000 0.449 187 D N -2.094 118.318 120.400 0.021 0.000 2.325 187 D HA 0.021 4.679 4.640 0.029 0.000 0.225 187 D C 0.253 176.568 176.300 0.025 0.000 1.096 187 D CA 0.373 54.386 54.000 0.022 0.000 0.844 187 D CB 0.035 40.846 40.800 0.020 0.000 0.925 187 D HN 0.189 nan 8.370 nan 0.000 0.513 188 K N -0.627 119.791 120.400 0.029 0.000 3.553 188 K HA -0.144 4.194 4.320 0.029 0.000 0.303 188 K C 0.287 176.908 176.600 0.036 0.000 1.327 188 K CA 0.966 57.274 56.287 0.036 0.000 0.983 188 K CB -2.971 29.550 32.500 0.034 0.000 1.275 188 K HN 0.534 nan 8.250 nan 0.000 0.453 189 S N 0.816 116.533 115.700 0.029 0.000 2.589 189 S HA 0.569 5.056 4.470 0.029 0.000 0.265 189 S C 0.493 175.106 174.600 0.021 0.000 1.342 189 S CA 0.122 58.341 58.200 0.032 0.000 1.005 189 S CB 1.916 65.135 63.200 0.031 0.000 0.909 189 S HN 0.570 nan 8.310 nan 0.000 0.555 190 S N -0.531 115.190 115.700 0.036 0.000 2.570 190 S HA 0.786 5.274 4.470 0.029 0.000 0.270 190 S C -0.884 173.756 174.600 0.067 0.000 1.149 190 S CA -0.601 57.597 58.200 -0.003 0.000 0.837 190 S CB 1.409 64.628 63.200 0.032 0.000 1.124 190 S HN 1.384 nan 8.310 nan 0.000 0.465 191 T N -0.289 114.290 114.554 0.041 0.000 2.916 191 T HA 0.635 5.003 4.350 0.029 0.000 0.298 191 T C -1.740 173.169 174.700 0.349 0.000 1.031 191 T CA -0.542 61.668 62.100 0.183 0.000 0.993 191 T CB 1.382 70.327 68.868 0.129 0.000 1.045 191 T HN 0.805 nan 8.240 nan 0.000 0.454 192 Y N 1.481 121.965 120.300 0.307 0.000 2.326 192 Y HA 0.553 5.119 4.550 0.027 0.000 0.331 192 Y C -0.484 175.584 175.900 0.280 0.000 0.962 192 Y CA -1.349 56.976 58.100 0.375 0.000 1.167 192 Y CB 1.480 40.154 38.460 0.357 0.000 1.148 192 Y HN 0.832 nan 8.280 nan 0.000 0.463 193 E N 6.325 126.433 120.200 -0.152 0.000 2.171 193 E HA 0.557 4.924 4.350 0.029 0.000 0.271 193 E C -1.364 174.932 176.600 -0.506 0.000 0.916 193 E CA -0.768 55.455 56.400 -0.296 0.000 0.774 193 E CB 2.172 31.808 29.700 -0.106 0.000 1.128 193 E HN 0.581 nan 8.360 nan 0.000 0.403 194 L N 3.272 124.179 121.223 -0.527 0.000 2.362 194 L HA 0.563 4.920 4.340 0.029 0.000 0.271 194 L C -0.992 175.588 176.870 -0.483 0.000 1.002 194 L CA -0.820 53.848 54.840 -0.286 0.000 0.818 194 L CB 0.947 42.999 42.059 -0.011 0.000 1.298 194 L HN 0.460 nan 8.230 nan 0.000 0.420 195 F N 0.733 120.724 119.950 0.069 0.000 2.522 195 F HA 0.414 4.958 4.527 0.029 0.000 0.324 195 F C 0.438 176.281 175.800 0.072 0.000 1.077 195 F CA -0.918 57.109 58.000 0.044 0.000 0.944 195 F CB 1.434 40.437 39.000 0.005 0.000 1.175 195 F HN 0.523 nan 8.300 nan 0.000 0.468 196 N N 0.337 119.153 118.700 0.192 0.000 2.443 196 N HA 0.162 4.920 4.740 0.029 0.000 0.294 196 N C 0.449 176.038 175.510 0.132 0.000 1.289 196 N CA -0.422 52.714 53.050 0.143 0.000 0.966 196 N CB 0.228 38.769 38.487 0.089 0.000 1.122 196 N HN 0.515 nan 8.380 nan 0.000 0.569 197 E N -0.880 119.379 120.200 0.099 0.000 2.204 197 E HA -0.060 4.307 4.350 0.029 0.000 0.194 197 E C 0.735 177.377 176.600 0.069 0.000 0.989 197 E CA 1.202 57.651 56.400 0.081 0.000 0.824 197 E CB -0.150 29.589 29.700 0.065 0.000 0.756 197 E HN 0.547 nan 8.360 nan 0.000 0.477 198 K N -0.697 119.743 120.400 0.066 0.000 2.505 198 K HA 0.143 4.480 4.320 0.029 0.000 0.192 198 K C 0.872 177.509 176.600 0.063 0.000 1.025 198 K CA 0.475 56.794 56.287 0.053 0.000 1.086 198 K CB 0.384 32.909 32.500 0.042 0.000 0.840 198 K HN 0.217 nan 8.250 nan 0.000 0.514 199 G N 1.502 110.356 108.800 0.090 0.000 2.155 199 G HA2 -0.315 3.663 3.960 0.029 0.000 0.257 199 G HA3 -0.315 3.663 3.960 0.029 0.000 0.257 199 G C -0.426 174.584 174.900 0.183 0.000 0.983 199 G CA 0.209 45.365 45.100 0.094 0.000 0.676 199 G HN 0.419 nan 8.290 nan 0.000 0.528 200 E N -0.709 119.605 120.200 0.190 0.000 2.277 200 E HA 0.563 4.931 4.350 0.029 0.000 0.274 200 E C 0.309 177.029 176.600 0.200 0.000 1.022 200 E CA -1.086 55.420 56.400 0.177 0.000 0.853 200 E CB 1.610 31.346 29.700 0.060 0.000 1.086 200 E HN 0.195 nan 8.360 nan 0.000 0.397 201 L N 2.631 123.919 121.223 0.109 0.000 2.513 201 L HA -0.049 4.308 4.340 0.029 0.000 0.272 201 L C 0.719 177.424 176.870 -0.274 0.000 1.187 201 L CA 0.942 55.605 54.840 -0.295 0.000 0.895 201 L CB 0.521 42.425 42.059 -0.258 0.000 1.147 201 L HN 0.666 nan 8.230 nan 0.000 0.483 202 S N 3.045 118.538 115.700 -0.346 0.000 2.575 202 S HA 0.392 4.880 4.470 0.029 0.000 0.230 202 S C 0.100 174.213 174.600 -0.813 0.000 1.062 202 S CA -0.342 57.596 58.200 -0.436 0.000 0.913 202 S CB 0.094 63.164 63.200 -0.216 0.000 0.837 202 S HN 0.365 nan 8.310 nan 0.000 0.487 203 F N 1.096 120.887 119.950 -0.265 0.000 2.619 203 F HA 0.675 5.219 4.527 0.027 0.000 0.308 203 F C -0.541 175.010 175.800 -0.415 0.000 1.097 203 F CA -0.844 56.970 58.000 -0.311 0.000 0.953 203 F CB 2.207 41.090 39.000 -0.195 0.000 1.287 203 F HN -0.071 nan 8.300 nan 0.000 0.446 204 K N 2.231 122.431 120.400 -0.332 0.000 2.535 204 K HA 0.567 4.905 4.320 0.029 0.000 0.251 204 K C -2.331 174.066 176.600 -0.339 0.000 0.942 204 K CA -0.709 55.448 56.287 -0.216 0.000 0.798 204 K CB 1.638 34.099 32.500 -0.066 0.000 1.267 204 K HN 0.650 nan 8.250 nan 0.000 0.434 205 Y N 4.064 124.487 120.300 0.205 0.000 2.338 205 Y HA 0.472 5.038 4.550 0.026 0.000 0.333 205 Y C -0.257 175.749 175.900 0.177 0.000 0.968 205 Y CA -0.808 57.398 58.100 0.177 0.000 1.123 205 Y CB 1.506 40.074 38.460 0.181 0.000 1.165 205 Y HN 0.311 nan 8.280 nan 0.000 0.452 206 I N 3.256 123.971 120.570 0.242 0.000 2.378 206 I HA 0.401 4.589 4.170 0.029 0.000 0.291 206 I C -0.495 175.703 176.117 0.135 0.000 0.992 206 I CA -0.520 60.888 61.300 0.179 0.000 1.154 206 I CB 1.896 39.989 38.000 0.155 0.000 1.315 206 I HN 0.559 nan 8.210 nan 0.000 0.448 207 T N 6.157 120.785 114.554 0.122 0.000 2.770 207 T HA 0.432 4.800 4.350 0.029 0.000 0.283 207 T C 0.158 174.895 174.700 0.063 0.000 0.988 207 T CA -0.706 61.443 62.100 0.082 0.000 0.957 207 T CB 0.801 69.718 68.868 0.081 0.000 0.930 207 T HN 0.443 nan 8.240 nan 0.000 0.443 208 R N 1.485 122.012 120.500 0.046 0.000 2.649 208 R HA 0.494 4.852 4.340 0.029 0.000 0.270 208 R C 1.600 177.918 176.300 0.031 0.000 1.105 208 R CA -0.538 55.585 56.100 0.038 0.000 1.193 208 R CB 0.303 30.622 30.300 0.032 0.000 1.120 208 R HN 0.690 nan 8.270 nan 0.000 0.561 209 A N 1.359 124.196 122.820 0.028 0.000 2.024 209 A HA -0.196 4.142 4.320 0.029 0.000 0.220 209 A C 1.321 178.915 177.584 0.018 0.000 1.164 209 A CA 1.960 54.011 52.037 0.024 0.000 0.643 209 A CB -0.512 18.502 19.000 0.023 0.000 0.806 209 A HN 0.849 nan 8.150 nan 0.000 0.451 210 D N -2.431 117.978 120.400 0.015 0.000 2.340 210 D HA 0.279 4.937 4.640 0.029 0.000 0.220 210 D C 1.186 177.487 176.300 0.000 0.000 1.039 210 D CA 0.969 54.974 54.000 0.008 0.000 0.866 210 D CB -0.491 40.314 40.800 0.009 0.000 0.913 210 D HN 0.729 nan 8.370 nan 0.000 0.523 211 G N 0.136 108.938 108.800 0.004 0.000 2.225 211 G HA2 -0.303 3.674 3.960 0.029 0.000 0.254 211 G HA3 -0.303 3.674 3.960 0.029 0.000 0.254 211 G C 0.606 175.498 174.900 -0.013 0.000 0.988 211 G CA 0.586 45.684 45.100 -0.004 0.000 0.625 211 G HN 0.818 nan 8.290 nan 0.000 0.527 212 T N -0.767 113.777 114.554 -0.017 0.000 2.856 212 T HA 0.632 5.000 4.350 0.029 0.000 0.306 212 T C 0.320 175.014 174.700 -0.010 0.000 1.062 212 T CA 0.220 62.301 62.100 -0.031 0.000 1.083 212 T CB 1.478 70.322 68.868 -0.040 0.000 0.984 212 T HN 0.670 nan 8.240 nan 0.000 0.542 213 R N 0.790 121.278 120.500 -0.020 0.000 2.808 213 R HA 0.651 5.008 4.340 0.029 0.000 0.272 213 R C -1.159 175.124 176.300 -0.029 0.000 0.995 213 R CA -0.986 55.115 56.100 0.001 0.000 0.917 213 R CB 1.893 32.202 30.300 0.015 0.000 1.217 213 R HN 0.533 nan 8.270 nan 0.000 0.471 214 L N 1.410 122.613 121.223 -0.034 0.000 2.365 214 L HA 0.470 4.828 4.340 0.029 0.000 0.273 214 L C -0.583 176.155 176.870 -0.220 0.000 1.000 214 L CA -0.506 54.223 54.840 -0.185 0.000 0.819 214 L CB 2.188 44.134 42.059 -0.188 0.000 1.284 214 L HN 0.522 nan 8.230 nan 0.000 0.418 215 E N 2.907 122.884 120.200 -0.371 0.000 2.216 215 E HA 0.390 4.757 4.350 0.029 0.000 0.260 215 E C -1.803 174.533 176.600 -0.440 0.000 0.880 215 E CA -0.654 55.623 56.400 -0.205 0.000 0.765 215 E CB 2.084 31.830 29.700 0.076 0.000 1.174 215 E HN 0.299 nan 8.360 nan 0.000 0.417 216 Y N 1.178 121.363 120.300 -0.191 0.000 2.335 216 Y HA 0.377 4.942 4.550 0.025 0.000 0.338 216 Y C 0.399 176.175 175.900 -0.206 0.000 0.977 216 Y CA -0.677 57.317 58.100 -0.176 0.000 1.114 216 Y CB 2.020 40.370 38.460 -0.183 0.000 1.182 216 Y HN 0.359 nan 8.280 nan 0.000 0.463 217 T N -1.485 113.073 114.554 0.006 0.000 2.909 217 T HA 0.584 4.952 4.350 0.029 0.000 0.299 217 T C 0.459 175.022 174.700 -0.228 0.000 1.073 217 T CA -0.639 61.443 62.100 -0.029 0.000 0.999 217 T CB 1.640 70.650 68.868 0.237 0.000 1.098 217 T HN 1.204 nan 8.240 nan 0.000 0.477 218 G N 1.922 110.387 108.800 -0.558 0.000 2.273 218 G HA2 -0.197 3.781 3.960 0.029 0.000 0.280 218 G HA3 -0.197 3.781 3.960 0.029 0.000 0.280 218 G C 0.022 174.728 174.900 -0.324 0.000 1.047 218 G CA -0.001 44.869 45.100 -0.385 0.000 0.869 218 G HN 1.025 nan 8.290 nan 0.000 0.502 219 I N 0.348 120.654 120.570 -0.440 0.000 2.556 219 I HA 0.200 4.387 4.170 0.029 0.000 0.284 219 I C 0.851 176.838 176.117 -0.217 0.000 1.114 219 I CA -0.201 60.929 61.300 -0.284 0.000 1.418 219 I CB 0.606 38.425 38.000 -0.302 0.000 1.394 219 I HN -0.039 nan 8.210 nan 0.000 0.552 220 K N 3.615 123.928 120.400 -0.144 0.000 2.148 220 K HA 0.250 4.588 4.320 0.029 0.000 0.239 220 K C 1.190 177.742 176.600 -0.081 0.000 1.018 220 K CA -0.373 55.854 56.287 -0.100 0.000 0.923 220 K CB 0.924 33.379 32.500 -0.074 0.000 1.117 220 K HN 0.653 nan 8.250 nan 0.000 0.477 221 S N -0.078 115.590 115.700 -0.054 0.000 2.419 221 S HA -0.163 4.325 4.470 0.029 0.000 0.233 221 S C 0.955 175.532 174.600 -0.039 0.000 1.016 221 S CA 1.565 59.743 58.200 -0.037 0.000 0.974 221 S CB -0.339 62.848 63.200 -0.022 0.000 0.786 221 S HN 0.637 nan 8.310 nan 0.000 0.492 222 D N 0.423 120.796 120.400 -0.045 0.000 2.336 222 D HA 0.234 4.892 4.640 0.029 0.000 0.229 222 D C 1.404 177.668 176.300 -0.059 0.000 1.061 222 D CA 0.563 54.536 54.000 -0.045 0.000 0.875 222 D CB -0.790 39.987 40.800 -0.039 0.000 0.904 222 D HN 0.607 nan 8.370 nan 0.000 0.525 223 G N 0.190 108.944 108.800 -0.077 0.000 2.159 223 G HA2 -0.291 3.686 3.960 0.029 0.000 0.256 223 G HA3 -0.291 3.686 3.960 0.029 0.000 0.256 223 G C 0.388 175.219 174.900 -0.115 0.000 0.977 223 G CA 0.538 45.575 45.100 -0.104 0.000 0.652 223 G HN 0.824 nan 8.290 nan 0.000 0.531 224 S N -0.545 115.100 115.700 -0.092 0.000 2.632 224 S HA 0.911 5.399 4.470 0.029 0.000 0.271 224 S C 0.563 175.110 174.600 -0.088 0.000 1.260 224 S CA 0.607 58.759 58.200 -0.080 0.000 1.010 224 S CB 2.567 65.733 63.200 -0.057 0.000 0.965 224 S HN 2.053 nan 8.310 nan 0.000 0.534 225 G N 0.629 109.393 108.800 -0.060 0.000 2.341 225 G HA2 0.416 4.394 3.960 0.029 0.000 0.299 225 G HA3 0.416 4.394 3.960 0.029 0.000 0.299 225 G C -1.964 172.936 174.900 0.001 0.000 1.274 225 G CA -1.046 44.022 45.100 -0.054 0.000 0.853 225 G HN 0.726 nan 8.290 nan 0.000 0.493 226 K N -0.258 120.150 120.400 0.014 0.000 2.123 226 K HA 0.750 5.088 4.320 0.029 0.000 0.259 226 K C -0.377 176.267 176.600 0.073 0.000 0.960 226 K CA -0.344 55.965 56.287 0.037 0.000 0.872 226 K CB 2.103 34.618 32.500 0.024 0.000 1.079 226 K HN 0.794 nan 8.250 nan 0.000 0.440 227 A N 2.205 125.050 122.820 0.041 0.000 2.435 227 A HA 0.576 4.913 4.320 0.029 0.000 0.304 227 A C -1.326 176.203 177.584 -0.092 0.000 1.064 227 A CA -0.701 51.305 52.037 -0.051 0.000 0.727 227 A CB 1.445 20.471 19.000 0.043 0.000 1.284 227 A HN 0.671 nan 8.150 nan 0.000 0.415 228 K N 1.568 121.859 120.400 -0.182 0.000 2.501 228 K HA 0.434 4.772 4.320 0.029 0.000 0.252 228 K C -1.444 175.069 176.600 -0.144 0.000 0.934 228 K CA -0.238 55.986 56.287 -0.105 0.000 0.797 228 K CB 1.955 34.425 32.500 -0.050 0.000 1.270 228 K HN 0.804 nan 8.250 nan 0.000 0.431 229 E N 3.382 123.535 120.200 -0.079 0.000 2.158 229 E HA 0.272 4.640 4.350 0.029 0.000 0.271 229 E C -1.304 175.260 176.600 -0.060 0.000 0.911 229 E CA -0.849 55.510 56.400 -0.070 0.000 0.767 229 E CB 1.717 31.398 29.700 -0.032 0.000 1.120 229 E HN 0.294 nan 8.360 nan 0.000 0.405 230 V N 6.666 126.536 119.914 -0.074 0.000 2.318 230 V HA 0.292 4.429 4.120 0.029 0.000 0.271 230 V C -0.031 175.978 176.094 -0.142 0.000 1.030 230 V CA -0.392 61.854 62.300 -0.090 0.000 0.844 230 V CB 0.429 32.218 31.823 -0.057 0.000 1.015 230 V HN 0.613 nan 8.190 nan 0.000 0.460 231 L N 3.289 124.351 121.223 -0.268 0.000 2.335 231 L HA 0.578 4.936 4.340 0.029 0.000 0.268 231 L C 0.345 176.995 176.870 -0.366 0.000 1.016 231 L CA -0.936 53.663 54.840 -0.402 0.000 0.805 231 L CB 1.071 42.641 42.059 -0.816 0.000 1.311 231 L HN 0.397 nan 8.230 nan 0.000 0.456 232 K N 0.448 120.673 120.400 -0.292 0.000 2.336 232 K HA 0.358 4.696 4.320 0.029 0.000 0.290 232 K C 0.662 177.169 176.600 -0.155 0.000 1.067 232 K CA 1.010 57.199 56.287 -0.163 0.000 0.962 232 K CB -0.262 32.191 32.500 -0.078 0.000 1.008 232 K HN 0.734 nan 8.250 nan 0.000 0.467 233 G N 3.060 111.810 108.800 -0.082 0.000 2.218 233 G HA2 -0.245 3.733 3.960 0.029 0.000 0.216 233 G HA3 -0.245 3.733 3.960 0.029 0.000 0.216 233 G C -0.731 174.277 174.900 0.180 0.000 0.994 233 G CA 0.296 45.439 45.100 0.073 0.000 0.637 233 G HN 0.744 nan 8.290 nan 0.000 0.505 234 Y N -2.051 118.249 120.300 0.001 0.000 2.702 234 Y HA 0.685 5.253 4.550 0.031 0.000 0.336 234 Y C -0.457 175.446 175.900 0.005 0.000 1.203 234 Y CA -1.171 56.931 58.100 0.003 0.000 1.072 234 Y CB 0.916 39.379 38.460 0.004 0.000 1.327 234 Y HN 1.092 nan 8.280 nan 0.000 0.456 235 V N 0.475 120.485 119.914 0.159 0.000 2.864 235 V HA 0.848 4.986 4.120 0.029 0.000 0.314 235 V C -1.315 174.879 176.094 0.167 0.000 1.073 235 V CA -1.198 61.149 62.300 0.079 0.000 0.956 235 V CB 1.827 33.669 31.823 0.032 0.000 1.023 235 V HN 0.881 nan 8.190 nan 0.000 0.435 236 L N 2.397 123.690 121.223 0.116 0.000 2.362 236 L HA 0.744 5.102 4.340 0.029 0.000 0.271 236 L C -0.161 176.736 176.870 0.046 0.000 1.002 236 L CA -0.437 54.467 54.840 0.106 0.000 0.818 236 L CB 2.106 44.244 42.059 0.133 0.000 1.298 236 L HN 0.767 nan 8.230 nan 0.000 0.420 237 E N 0.539 120.762 120.200 0.037 0.000 2.336 237 E HA 0.811 5.178 4.350 0.029 0.000 0.267 237 E C -0.359 176.250 176.600 0.015 0.000 0.906 237 E CA -0.642 55.769 56.400 0.017 0.000 0.781 237 E CB 2.896 32.607 29.700 0.019 0.000 1.261 237 E HN 0.764 nan 8.360 nan 0.000 0.436 238 G N 0.258 109.065 108.800 0.010 0.000 2.512 238 G HA2 0.351 4.328 3.960 0.029 0.000 0.186 238 G HA3 0.351 4.328 3.960 0.029 0.000 0.186 238 G C -1.098 173.814 174.900 0.021 0.000 1.189 238 G CA -0.070 45.037 45.100 0.013 0.000 0.994 238 G HN 0.559 nan 8.290 nan 0.000 0.506 239 T N -1.945 112.625 114.554 0.027 0.000 2.906 239 T HA 0.706 5.074 4.350 0.029 0.000 0.295 239 T C -1.311 173.426 174.700 0.060 0.000 1.075 239 T CA -0.608 61.513 62.100 0.034 0.000 1.005 239 T CB 2.093 70.967 68.868 0.010 0.000 1.136 239 T HN 1.275 nan 8.240 nan 0.000 0.498 240 L N 2.301 123.559 121.223 0.059 0.000 2.322 240 L HA 0.796 5.154 4.340 0.029 0.000 0.281 240 L C 0.133 176.984 176.870 -0.032 0.000 1.014 240 L CA 0.089 54.946 54.840 0.030 0.000 0.815 240 L CB 1.794 43.866 42.059 0.023 0.000 1.247 240 L HN 1.196 nan 8.230 nan 0.000 0.421 241 T N 1.216 115.741 114.554 -0.049 0.000 2.910 241 T HA 0.700 5.068 4.350 0.029 0.000 0.287 241 T C 0.982 175.633 174.700 -0.081 0.000 1.050 241 T CA -0.218 61.845 62.100 -0.061 0.000 1.011 241 T CB 1.288 70.129 68.868 -0.044 0.000 1.195 241 T HN 0.695 nan 8.240 nan 0.000 0.540 242 A N -0.218 122.558 122.820 -0.073 0.000 1.972 242 A HA -0.055 4.282 4.320 0.029 0.000 0.219 242 A C 2.195 179.740 177.584 -0.066 0.000 1.169 242 A CA 1.884 53.876 52.037 -0.076 0.000 0.635 242 A CB -1.120 17.845 19.000 -0.060 0.000 0.810 242 A HN 0.984 nan 8.150 nan 0.000 0.446 243 E N -0.081 120.088 120.200 -0.053 0.000 2.047 243 E HA -0.138 4.229 4.350 0.029 0.000 0.191 243 E C 0.421 176.993 176.600 -0.047 0.000 0.987 243 E CA 1.448 57.821 56.400 -0.044 0.000 0.799 243 E CB -0.017 29.661 29.700 -0.037 0.000 0.752 243 E HN 0.769 nan 8.360 nan 0.000 0.449 244 K N -1.816 118.554 120.400 -0.050 0.000 2.711 244 K HA 0.253 4.591 4.320 0.029 0.000 0.294 244 K C -1.406 175.179 176.600 -0.026 0.000 1.037 244 K CA -0.764 55.498 56.287 -0.042 0.000 0.858 244 K CB 1.291 33.766 32.500 -0.043 0.000 1.521 244 K HN -0.250 nan 8.250 nan 0.000 0.386 245 T N 1.450 116.008 114.554 0.007 0.000 2.837 245 T HA 0.428 4.796 4.350 0.029 0.000 0.285 245 T C -0.929 173.781 174.700 0.016 0.000 0.984 245 T CA -0.239 61.900 62.100 0.064 0.000 1.049 245 T CB 1.244 70.213 68.868 0.168 0.000 0.947 245 T HN 0.479 nan 8.240 nan 0.000 0.472 246 T N 4.321 118.883 114.554 0.012 0.000 2.864 246 T HA 0.507 4.875 4.350 0.029 0.000 0.299 246 T C -0.447 174.248 174.700 -0.008 0.000 1.011 246 T CA -0.556 61.531 62.100 -0.021 0.000 0.975 246 T CB 0.377 69.225 68.868 -0.033 0.000 0.962 246 T HN 0.320 nan 8.240 nan 0.000 0.448 247 L N 3.143 124.357 121.223 -0.015 0.000 2.325 247 L HA 0.832 5.190 4.340 0.029 0.000 0.278 247 L C -0.473 176.398 176.870 0.001 0.000 1.023 247 L CA -1.112 53.730 54.840 0.004 0.000 0.811 247 L CB 1.714 43.785 42.059 0.020 0.000 1.249 247 L HN 0.299 nan 8.230 nan 0.000 0.431 248 V N 3.052 122.973 119.914 0.012 0.000 2.735 248 V HA 0.558 4.696 4.120 0.029 0.000 0.310 248 V C -0.440 175.666 176.094 0.021 0.000 1.061 248 V CA -0.673 61.632 62.300 0.008 0.000 0.913 248 V CB 2.599 34.422 31.823 -0.000 0.000 1.005 248 V HN 0.426 nan 8.190 nan 0.000 0.428 249 V N 4.059 123.985 119.914 0.020 0.000 2.531 249 V HA 0.518 4.656 4.120 0.029 0.000 0.301 249 V C -0.344 175.757 176.094 0.012 0.000 1.034 249 V CA -0.908 61.403 62.300 0.019 0.000 0.865 249 V CB 1.920 33.755 31.823 0.020 0.000 0.995 249 V HN 0.832 nan 8.190 nan 0.000 0.424 250 K N 3.012 123.417 120.400 0.008 0.000 2.221 250 K HA 0.751 5.089 4.320 0.029 0.000 0.258 250 K C -0.971 175.631 176.600 0.003 0.000 0.944 250 K CA -0.760 55.530 56.287 0.005 0.000 0.823 250 K CB 2.425 34.928 32.500 0.005 0.000 1.113 250 K HN 0.669 nan 8.250 nan 0.000 0.431 251 E N 1.441 121.643 120.200 0.004 0.000 2.274 251 E HA 0.380 4.748 4.350 0.029 0.000 0.269 251 E C 0.095 176.697 176.600 0.003 0.000 0.891 251 E CA 0.209 56.611 56.400 0.002 0.000 0.784 251 E CB 1.233 30.933 29.700 0.000 0.000 1.225 251 E HN 0.689 nan 8.360 nan 0.000 0.412 252 G N 3.269 112.070 108.800 0.002 0.000 2.611 252 G HA2 -0.391 3.587 3.960 0.029 0.000 0.301 252 G HA3 -0.391 3.587 3.960 0.029 0.000 0.301 252 G C 0.897 175.798 174.900 0.003 0.000 1.233 252 G CA 0.855 45.956 45.100 0.003 0.000 0.993 252 G HN 1.104 nan 8.290 nan 0.000 0.553 253 T N -1.436 113.120 114.554 0.004 0.000 3.129 253 T HA 0.491 4.859 4.350 0.029 0.000 0.251 253 T C 0.731 175.433 174.700 0.004 0.000 1.117 253 T CA 0.788 62.890 62.100 0.003 0.000 1.034 253 T CB 0.259 69.128 68.868 0.003 0.000 0.968 253 T HN 0.862 nan 8.240 nan 0.000 0.526 254 V N 2.152 122.070 119.914 0.006 0.000 2.439 254 V HA 0.468 4.605 4.120 0.029 0.000 0.282 254 V C 0.032 176.130 176.094 0.007 0.000 1.039 254 V CA -0.460 61.845 62.300 0.008 0.000 0.913 254 V CB 1.455 33.286 31.823 0.013 0.000 0.983 254 V HN 0.386 nan 8.190 nan 0.000 0.460 255 T N 6.095 120.652 114.554 0.006 0.000 2.847 255 T HA 0.479 4.847 4.350 0.029 0.000 0.291 255 T C -0.679 174.023 174.700 0.002 0.000 0.998 255 T CA -0.283 61.818 62.100 0.003 0.000 0.967 255 T CB 1.211 70.077 68.868 -0.003 0.000 0.954 255 T HN 0.423 nan 8.240 nan 0.000 0.441 256 L N 3.509 124.737 121.223 0.009 0.000 2.275 256 L HA 0.654 5.012 4.340 0.029 0.000 0.288 256 L C -0.336 176.524 176.870 -0.018 0.000 1.046 256 L CA 0.221 55.066 54.840 0.009 0.000 0.805 256 L CB 1.138 43.227 42.059 0.050 0.000 1.193 256 L HN 0.531 nan 8.230 nan 0.000 0.426 257 S N 4.890 120.552 115.700 -0.064 0.000 2.498 257 S HA 0.401 4.888 4.470 0.029 0.000 0.317 257 S C -0.636 173.857 174.600 -0.178 0.000 1.090 257 S CA -0.702 57.442 58.200 -0.092 0.000 1.089 257 S CB 1.022 64.167 63.200 -0.091 0.000 0.997 257 S HN 0.541 nan 8.310 nan 0.000 0.470 258 K N 3.507 123.816 120.400 -0.153 0.000 2.268 258 K HA 0.274 4.611 4.320 0.029 0.000 0.276 258 K C -0.913 175.573 176.600 -0.189 0.000 1.080 258 K CA -0.339 55.805 56.287 -0.237 0.000 0.910 258 K CB 0.160 32.590 32.500 -0.117 0.000 1.163 258 K HN 0.572 nan 8.250 nan 0.000 0.465 259 N N 3.983 122.526 118.700 -0.262 0.000 2.456 259 N HA 0.369 5.126 4.740 0.029 0.000 0.288 259 N C -0.982 174.441 175.510 -0.145 0.000 1.059 259 N CA -0.490 52.454 53.050 -0.178 0.000 0.946 259 N CB 1.448 39.817 38.487 -0.197 0.000 1.150 259 N HN 0.379 nan 8.380 nan 0.000 0.479 260 I N 1.210 121.741 120.570 -0.064 0.000 2.439 260 I HA 0.227 4.414 4.170 0.029 0.000 0.285 260 I C 0.227 176.338 176.117 -0.011 0.000 1.021 260 I CA -0.718 60.568 61.300 -0.022 0.000 1.091 260 I CB 1.560 39.576 38.000 0.028 0.000 1.242 260 I HN 0.545 nan 8.210 nan 0.000 0.439 261 S N 5.243 120.934 115.700 -0.016 0.000 2.624 261 S HA 0.278 4.765 4.470 0.029 0.000 0.263 261 S C 0.904 175.500 174.600 -0.006 0.000 1.287 261 S CA -0.465 57.727 58.200 -0.015 0.000 0.990 261 S CB 1.159 64.353 63.200 -0.010 0.000 0.950 261 S HN 0.633 nan 8.310 nan 0.000 0.561 262 K N 0.552 120.941 120.400 -0.019 0.000 2.362 262 K HA -0.053 4.285 4.320 0.029 0.000 0.200 262 K C 2.106 178.704 176.600 -0.003 0.000 1.046 262 K CA 1.151 57.424 56.287 -0.024 0.000 0.952 262 K CB -0.334 32.142 32.500 -0.041 0.000 0.753 262 K HN 0.794 nan 8.250 nan 0.000 0.466 263 S N -0.730 114.973 115.700 0.005 0.000 2.562 263 S HA 0.052 4.540 4.470 0.029 0.000 0.221 263 S C 1.388 176.004 174.600 0.027 0.000 0.975 263 S CA 0.642 58.851 58.200 0.015 0.000 0.918 263 S CB 0.220 63.430 63.200 0.017 0.000 0.772 263 S HN 0.415 nan 8.310 nan 0.000 0.531 264 G N 0.798 109.616 108.800 0.030 0.000 2.175 264 G HA2 -0.271 3.706 3.960 0.029 0.000 0.244 264 G HA3 -0.271 3.706 3.960 0.029 0.000 0.244 264 G C -0.192 174.735 174.900 0.046 0.000 0.982 264 G CA 0.133 45.259 45.100 0.043 0.000 0.641 264 G HN 0.730 nan 8.290 nan 0.000 0.527 265 E N 0.692 120.916 120.200 0.040 0.000 2.344 265 E HA 0.419 4.786 4.350 0.029 0.000 0.270 265 E C 0.211 176.827 176.600 0.027 0.000 1.021 265 E CA -0.394 56.037 56.400 0.053 0.000 0.887 265 E CB 0.738 30.471 29.700 0.055 0.000 0.997 265 E HN 0.129 nan 8.360 nan 0.000 0.429 266 V N 4.422 124.363 119.914 0.046 0.000 2.439 266 V HA 0.291 4.429 4.120 0.029 0.000 0.282 266 V C -0.021 175.983 176.094 -0.151 0.000 1.039 266 V CA -0.250 62.020 62.300 -0.049 0.000 0.913 266 V CB 1.271 33.104 31.823 0.017 0.000 0.983 266 V HN 0.778 nan 8.190 nan 0.000 0.460 267 S N 3.913 119.324 115.700 -0.482 0.000 2.549 267 S HA 0.886 5.373 4.470 0.029 0.000 0.280 267 S C -1.175 172.646 174.600 -1.298 0.000 1.109 267 S CA -0.742 56.791 58.200 -1.113 0.000 0.905 267 S CB 2.084 64.897 63.200 -0.645 0.000 1.081 267 S HN 0.404 nan 8.310 nan 0.000 0.477 268 V N 2.076 120.852 119.914 -1.896 0.000 2.789 268 V HA 0.726 4.864 4.120 0.029 0.000 0.311 268 V C -0.552 175.196 176.094 -0.576 0.000 1.073 268 V CA -0.684 60.958 62.300 -1.097 0.000 0.921 268 V CB 1.654 32.752 31.823 -1.210 0.000 1.009 268 V HN 1.113 nan 8.190 nan 0.000 0.426 269 E N 4.069 124.081 120.200 -0.313 0.000 2.393 269 E HA 0.838 5.205 4.350 0.029 0.000 0.273 269 E C -1.692 174.869 176.600 -0.066 0.000 0.918 269 E CA -0.969 55.351 56.400 -0.133 0.000 0.773 269 E CB 3.283 32.912 29.700 -0.117 0.000 1.275 269 E HN 0.520 nan 8.360 nan 0.000 0.451 270 L N 1.578 122.792 121.223 -0.015 0.000 2.422 270 L HA 0.613 4.970 4.340 0.029 0.000 0.264 270 L C -1.817 175.055 176.870 0.003 0.000 0.984 270 L CA -0.569 54.273 54.840 0.004 0.000 0.819 270 L CB 2.257 44.337 42.059 0.034 0.000 1.330 270 L HN 0.769 nan 8.230 nan 0.000 0.410 271 N N 1.523 120.223 118.700 0.001 0.000 2.235 271 N HA 0.467 5.224 4.740 0.029 0.000 0.293 271 N C -2.137 173.375 175.510 0.004 0.000 1.083 271 N CA -0.491 52.560 53.050 0.001 0.000 0.801 271 N CB 2.064 40.548 38.487 -0.004 0.000 1.559 271 N HN 0.569 nan 8.380 nan 0.000 0.472 272 D N 0.274 120.676 120.400 0.005 0.000 2.757 272 D HA 0.233 4.890 4.640 0.029 0.000 0.249 272 D C 0.494 176.796 176.300 0.003 0.000 1.168 272 D CA -0.387 53.616 54.000 0.005 0.000 0.870 272 D CB 1.627 42.432 40.800 0.007 0.000 1.411 272 D HN 0.628 nan 8.370 nan 0.000 0.525 273 T N 0.252 114.807 114.554 0.002 0.000 3.118 273 T HA -0.029 4.339 4.350 0.029 0.000 0.260 273 T C 0.693 175.394 174.700 0.001 0.000 1.139 273 T CA -0.168 61.933 62.100 0.001 0.000 1.085 273 T CB -0.058 68.810 68.868 0.001 0.000 0.934 273 T HN 0.245 nan 8.240 nan 0.000 0.518 274 D N 2.540 122.941 120.400 0.002 0.000 2.434 274 D HA 0.071 4.728 4.640 0.029 0.000 0.252 274 D C 1.285 177.586 176.300 0.001 0.000 1.185 274 D CA 0.285 54.287 54.000 0.002 0.000 0.886 274 D CB 1.151 41.952 40.800 0.003 0.000 1.148 274 D HN 0.366 nan 8.370 nan 0.000 0.483 275 S N 1.734 117.434 115.700 0.001 0.000 2.528 275 S HA -0.000 4.487 4.470 0.029 0.000 0.219 275 S C 0.985 175.585 174.600 0.000 0.000 0.985 275 S CA -0.366 57.835 58.200 0.000 0.000 0.914 275 S CB 0.054 63.254 63.200 0.000 0.000 0.776 275 S HN 0.301 nan 8.310 nan 0.000 0.526 276 S N 0.974 116.675 115.700 0.000 0.000 2.528 276 S HA 0.606 5.093 4.470 0.029 0.000 0.277 276 S C 1.346 175.946 174.600 -0.001 0.000 1.297 276 S CA -0.088 58.112 58.200 -0.000 0.000 1.052 276 S CB 0.858 64.058 63.200 0.000 0.000 0.917 276 S HN 0.533 nan 8.310 nan 0.000 0.492 277 A N 5.170 127.989 122.820 -0.001 0.000 1.940 277 A HA 0.008 4.346 4.320 0.029 0.000 0.219 277 A C 2.310 179.893 177.584 -0.003 0.000 1.176 277 A CA 1.947 53.983 52.037 -0.003 0.000 0.631 277 A CB -1.221 17.777 19.000 -0.003 0.000 0.814 277 A HN 1.218 nan 8.150 nan 0.000 0.446 278 A N -0.988 121.831 122.820 -0.002 0.000 2.014 278 A HA 0.036 4.373 4.320 0.029 0.000 0.218 278 A C 2.131 179.715 177.584 -0.001 0.000 1.163 278 A CA 2.220 54.256 52.037 -0.002 0.000 0.652 278 A CB -0.580 18.420 19.000 -0.001 0.000 0.808 278 A HN 0.775 nan 8.150 nan 0.000 0.449 279 T N -3.928 110.626 114.554 -0.000 0.000 2.958 279 T HA 0.241 4.608 4.350 0.029 0.000 0.256 279 T C 0.611 175.312 174.700 0.002 0.000 0.983 279 T CA 0.002 62.102 62.100 0.001 0.000 0.924 279 T CB -0.161 68.708 68.868 0.002 0.000 1.136 279 T HN 0.304 nan 8.240 nan 0.000 0.506 280 K N 2.080 122.481 120.400 0.001 0.000 2.412 280 K HA 0.241 4.579 4.320 0.029 0.000 0.281 280 K C -0.848 175.754 176.600 0.004 0.000 1.027 280 K CA -0.256 56.033 56.287 0.003 0.000 0.989 280 K CB 0.406 32.907 32.500 0.002 0.000 0.935 280 K HN -0.088 nan 8.250 nan 0.000 0.475 281 K N 2.207 122.612 120.400 0.008 0.000 2.205 281 K HA 0.216 4.553 4.320 0.029 0.000 0.279 281 K C -0.410 176.197 176.600 0.013 0.000 1.027 281 K CA -0.281 56.013 56.287 0.012 0.000 0.932 281 K CB 1.757 34.268 32.500 0.019 0.000 1.032 281 K HN 0.769 nan 8.250 nan 0.000 0.466 282 T N -1.378 113.184 114.554 0.013 0.000 2.887 282 T HA 0.910 5.278 4.350 0.029 0.000 0.292 282 T C -0.887 173.832 174.700 0.030 0.000 1.087 282 T CA -1.058 61.053 62.100 0.018 0.000 1.009 282 T CB 1.987 70.862 68.868 0.011 0.000 1.203 282 T HN 0.462 nan 8.240 nan 0.000 0.518 283 A N 0.110 122.956 122.820 0.043 0.000 2.606 283 A HA 0.946 5.283 4.320 0.029 0.000 0.293 283 A C -0.922 176.713 177.584 0.085 0.000 1.082 283 A CA -0.704 51.376 52.037 0.070 0.000 0.685 283 A CB 1.251 20.311 19.000 0.100 0.000 1.284 283 A HN 1.710 nan 8.150 nan 0.000 0.408 284 A N 0.782 123.667 122.820 0.109 0.000 2.374 284 A HA 0.741 5.079 4.320 0.029 0.000 0.317 284 A C -1.047 176.664 177.584 0.211 0.000 1.094 284 A CA -0.380 51.734 52.037 0.128 0.000 0.765 284 A CB 1.039 20.081 19.000 0.070 0.000 1.268 284 A HN 1.363 nan 8.150 nan 0.000 0.438 285 W N 3.820 125.125 121.300 0.009 0.000 2.475 285 W HA 0.404 5.075 4.660 0.019 0.000 0.317 285 W C -1.204 175.323 176.519 0.014 0.000 1.046 285 W CA -0.576 56.773 57.345 0.007 0.000 1.215 285 W CB 1.435 30.882 29.460 -0.022 0.000 1.335 285 W HN 0.727 nan 8.180 nan 0.000 0.471 286 N N 3.190 121.425 118.700 -0.775 0.000 2.501 286 N HA 0.036 4.794 4.740 0.029 0.000 0.245 286 N C 0.918 175.821 175.510 -1.011 0.000 0.974 286 N CA 0.195 52.861 53.050 -0.640 0.000 0.941 286 N CB 1.596 39.854 38.487 -0.381 0.000 1.122 286 N HN 0.428 nan 8.380 nan 0.000 0.507 287 S N 1.568 116.882 115.700 -0.643 0.000 2.447 287 S HA -0.052 4.436 4.470 0.029 0.000 0.233 287 S C 1.776 176.272 174.600 -0.173 0.000 1.006 287 S CA 0.990 59.021 58.200 -0.281 0.000 0.957 287 S CB -0.270 62.992 63.200 0.103 0.000 0.773 287 S HN 0.516 nan 8.310 nan 0.000 0.507 288 G N 1.566 110.260 108.800 -0.178 0.000 2.448 288 G HA2 -0.009 3.968 3.960 0.029 0.000 0.218 288 G HA3 -0.009 3.968 3.960 0.029 0.000 0.218 288 G C 1.438 176.278 174.900 -0.101 0.000 1.135 288 G CA 1.153 46.195 45.100 -0.097 0.000 0.784 288 G HN 0.728 nan 8.290 nan 0.000 0.543 289 T N -3.642 110.807 114.554 -0.175 0.000 3.040 289 T HA 0.367 4.734 4.350 0.029 0.000 0.266 289 T C 1.044 175.641 174.700 -0.172 0.000 1.005 289 T CA 0.839 62.855 62.100 -0.140 0.000 0.906 289 T CB 0.210 69.000 68.868 -0.130 0.000 1.082 289 T HN 0.295 nan 8.240 nan 0.000 0.531 290 S N 1.077 116.601 115.700 -0.293 0.000 3.559 290 S HA -0.149 4.339 4.470 0.029 0.000 0.369 290 S C -0.063 174.349 174.600 -0.312 0.000 0.987 290 S CA 0.931 58.969 58.200 -0.270 0.000 1.187 290 S CB -1.817 61.478 63.200 0.159 0.000 0.914 290 S HN 0.832 nan 8.310 nan 0.000 0.480 291 T N 2.126 116.282 114.554 -0.665 0.000 2.824 291 T HA 0.578 4.945 4.350 0.029 0.000 0.282 291 T C -0.582 174.047 174.700 -0.118 0.000 0.993 291 T CA -0.547 61.439 62.100 -0.190 0.000 0.967 291 T CB 1.542 70.349 68.868 -0.101 0.000 0.960 291 T HN 0.333 nan 8.240 nan 0.000 0.441 292 L N 3.594 125.034 121.223 0.361 0.000 2.264 292 L HA 0.525 4.883 4.340 0.029 0.000 0.289 292 L C -0.138 176.887 176.870 0.259 0.000 1.044 292 L CA 0.178 55.280 54.840 0.437 0.000 0.807 292 L CB 0.991 43.390 42.059 0.566 0.000 1.192 292 L HN 0.596 nan 8.230 nan 0.000 0.425 293 T N 6.630 121.294 114.554 0.183 0.000 2.743 293 T HA 0.524 4.891 4.350 0.029 0.000 0.292 293 T C 0.125 174.888 174.700 0.105 0.000 0.972 293 T CA -0.162 62.028 62.100 0.151 0.000 0.967 293 T CB 0.326 69.259 68.868 0.108 0.000 0.926 293 T HN 0.375 nan 8.240 nan 0.000 0.459 294 I N 2.909 123.539 120.570 0.101 0.000 2.396 294 I HA 0.356 4.543 4.170 0.029 0.000 0.292 294 I C 0.556 176.670 176.117 -0.006 0.000 0.999 294 I CA -0.419 60.918 61.300 0.060 0.000 1.310 294 I CB 1.398 39.444 38.000 0.077 0.000 1.404 294 I HN 0.458 nan 8.210 nan 0.000 0.496 295 T N 5.190 119.734 114.554 -0.016 0.000 2.876 295 T HA 0.577 4.945 4.350 0.029 0.000 0.289 295 T C -0.662 174.024 174.700 -0.024 0.000 1.014 295 T CA -0.454 61.617 62.100 -0.049 0.000 0.986 295 T CB 2.190 71.025 68.868 -0.055 0.000 1.021 295 T HN 0.211 nan 8.240 nan 0.000 0.458 296 V N 3.668 123.565 119.914 -0.028 0.000 2.577 296 V HA 0.501 4.638 4.120 0.029 0.000 0.303 296 V C 0.512 176.595 176.094 -0.020 0.000 1.042 296 V CA -0.944 61.347 62.300 -0.015 0.000 0.872 296 V CB 1.522 33.342 31.823 -0.006 0.000 0.998 296 V HN 1.126 nan 8.190 nan 0.000 0.423 297 N N 3.479 122.170 118.700 -0.015 0.000 2.738 297 N HA -0.233 4.524 4.740 0.029 0.000 0.249 297 N C 0.500 175.997 175.510 -0.021 0.000 1.047 297 N CA 0.536 53.577 53.050 -0.014 0.000 0.707 297 N CB -0.301 38.180 38.487 -0.010 0.000 0.937 297 N HN 1.000 nan 8.380 nan 0.000 0.545 298 S N -2.288 113.396 115.700 -0.026 0.000 3.380 298 S HA -0.203 4.285 4.470 0.029 0.000 0.300 298 S C -0.507 174.064 174.600 -0.049 0.000 1.255 298 S CA 1.196 59.376 58.200 -0.033 0.000 0.963 298 S CB -0.647 62.539 63.200 -0.024 0.000 1.106 298 S HN 0.547 nan 8.310 nan 0.000 0.629 299 K N 1.178 121.542 120.400 -0.060 0.000 2.397 299 K HA 0.396 4.733 4.320 0.029 0.000 0.253 299 K C -0.202 176.313 176.600 -0.142 0.000 0.932 299 K CA -0.672 55.563 56.287 -0.087 0.000 0.795 299 K CB 1.538 34.004 32.500 -0.055 0.000 1.159 299 K HN 0.156 nan 8.250 nan 0.000 0.424 300 K N 1.141 121.381 120.400 -0.268 0.000 2.401 300 K HA 0.017 4.355 4.320 0.029 0.000 0.278 300 K C 1.131 177.523 176.600 -0.346 0.000 1.018 300 K CA 0.316 56.316 56.287 -0.479 0.000 0.981 300 K CB 0.566 32.431 32.500 -1.059 0.000 0.933 300 K HN 0.726 nan 8.250 nan 0.000 0.477 301 T N 0.039 114.513 114.554 -0.132 0.000 3.056 301 T HA 0.130 4.498 4.350 0.029 0.000 0.243 301 T C 0.008 174.870 174.700 0.269 0.000 0.995 301 T CA -0.015 62.126 62.100 0.068 0.000 1.091 301 T CB 0.326 69.220 68.868 0.043 0.000 0.990 301 T HN 0.473 nan 8.240 nan 0.000 0.464 302 K N 0.612 121.187 120.400 0.292 0.000 2.568 302 K HA 0.564 4.901 4.320 0.029 0.000 0.273 302 K C -2.411 174.379 176.600 0.316 0.000 0.951 302 K CA -0.847 55.622 56.287 0.303 0.000 0.854 302 K CB 1.897 34.484 32.500 0.145 0.000 1.424 302 K HN -0.101 nan 8.250 nan 0.000 0.427 303 D N 1.750 122.282 120.400 0.221 0.000 2.256 303 D HA 0.364 5.022 4.640 0.029 0.000 0.240 303 D C -0.867 175.494 176.300 0.102 0.000 1.062 303 D CA -0.305 53.792 54.000 0.162 0.000 0.832 303 D CB 1.131 41.977 40.800 0.077 0.000 1.135 303 D HN 0.265 nan 8.370 nan 0.000 0.484 304 L N 2.341 123.655 121.223 0.153 0.000 2.287 304 L HA 0.461 4.818 4.340 0.029 0.000 0.287 304 L C -0.519 176.443 176.870 0.153 0.000 1.022 304 L CA -0.944 53.955 54.840 0.099 0.000 0.814 304 L CB 1.610 43.770 42.059 0.169 0.000 1.217 304 L HN -0.002 nan 8.230 nan 0.000 0.420 305 V N 3.546 123.457 119.914 -0.006 0.000 2.435 305 V HA 0.369 4.506 4.120 0.029 0.000 0.290 305 V C -0.519 175.556 176.094 -0.031 0.000 1.030 305 V CA -0.418 61.930 62.300 0.080 0.000 0.881 305 V CB 1.625 33.466 31.823 0.030 0.000 0.983 305 V HN 0.360 nan 8.190 nan 0.000 0.445 306 F N 3.255 123.318 119.950 0.188 0.000 2.308 306 F HA 0.429 4.968 4.527 0.021 0.000 0.370 306 F C 1.052 176.942 175.800 0.150 0.000 1.100 306 F CA -0.547 57.570 58.000 0.196 0.000 1.108 306 F CB 1.301 40.469 39.000 0.280 0.000 1.293 306 F HN 0.593 nan 8.300 nan 0.000 0.478 307 T N -1.643 113.010 114.554 0.166 0.000 2.816 307 T HA 0.181 4.548 4.350 0.029 0.000 0.282 307 T C 1.351 176.124 174.700 0.122 0.000 0.993 307 T CA -0.123 62.047 62.100 0.117 0.000 0.994 307 T CB 1.347 70.249 68.868 0.058 0.000 1.025 307 T HN 0.505 nan 8.240 nan 0.000 0.529 308 S N -0.012 115.741 115.700 0.089 0.000 2.507 308 S HA -0.030 4.458 4.470 0.029 0.000 0.235 308 S C 1.549 176.187 174.600 0.063 0.000 0.988 308 S CA 0.396 58.642 58.200 0.078 0.000 0.944 308 S CB -0.613 62.623 63.200 0.059 0.000 0.762 308 S HN 0.631 nan 8.310 nan 0.000 0.526 309 S N 2.378 118.111 115.700 0.055 0.000 2.660 309 S HA 0.254 4.741 4.470 0.029 0.000 0.227 309 S C 0.047 174.673 174.600 0.043 0.000 0.948 309 S CA -0.425 57.800 58.200 0.041 0.000 0.948 309 S CB -0.424 62.793 63.200 0.029 0.000 0.779 309 S HN 0.583 nan 8.310 nan 0.000 0.487 310 N N 2.301 121.042 118.700 0.068 0.000 2.758 310 N HA -0.128 4.630 4.740 0.029 0.000 0.248 310 N C -0.012 175.538 175.510 0.067 0.000 1.076 310 N CA 1.435 54.531 53.050 0.075 0.000 0.696 310 N CB -1.771 36.742 38.487 0.042 0.000 0.979 310 N HN 0.707 nan 8.380 nan 0.000 0.550 311 T N -2.624 111.973 114.554 0.071 0.000 2.910 311 T HA 0.845 5.213 4.350 0.029 0.000 0.287 311 T C 0.251 174.954 174.700 0.004 0.000 1.050 311 T CA -0.839 61.299 62.100 0.063 0.000 1.011 311 T CB 2.448 71.340 68.868 0.040 0.000 1.195 311 T HN 0.124 nan 8.240 nan 0.000 0.540 312 I N 1.685 122.225 120.570 -0.050 0.000 2.498 312 I HA 0.484 4.672 4.170 0.029 0.000 0.290 312 I C 0.207 176.223 176.117 -0.168 0.000 1.032 312 I CA -0.886 60.256 61.300 -0.264 0.000 1.073 312 I CB 2.455 40.213 38.000 -0.404 0.000 1.251 312 I HN 0.993 nan 8.210 nan 0.000 0.426 313 T N 2.838 117.293 114.554 -0.166 0.000 2.918 313 T HA 0.731 5.098 4.350 0.029 0.000 0.286 313 T C -0.842 173.800 174.700 -0.098 0.000 1.026 313 T CA -0.789 61.252 62.100 -0.100 0.000 1.031 313 T CB 2.300 71.132 68.868 -0.059 0.000 1.046 313 T HN 0.327 nan 8.240 nan 0.000 0.479 314 V N 1.543 121.418 119.914 -0.066 0.000 2.680 314 V HA 0.726 4.863 4.120 0.029 0.000 0.309 314 V C -1.239 174.833 176.094 -0.036 0.000 1.052 314 V CA -0.588 61.686 62.300 -0.043 0.000 0.908 314 V CB 1.801 33.602 31.823 -0.036 0.000 1.001 314 V HN 1.168 nan 8.190 nan 0.000 0.431 315 Q N 3.728 123.509 119.800 -0.032 0.000 2.315 315 Q HA 0.487 4.844 4.340 0.029 0.000 0.273 315 Q C -1.594 174.371 176.000 -0.060 0.000 1.053 315 Q CA -0.825 54.941 55.803 -0.062 0.000 0.817 315 Q CB 2.278 30.955 28.738 -0.101 0.000 1.326 315 Q HN 0.745 nan 8.270 nan 0.000 0.423 316 Q N 1.779 121.548 119.800 -0.052 0.000 2.221 316 Q HA 0.304 4.662 4.340 0.029 0.000 0.242 316 Q C -0.897 175.058 176.000 -0.074 0.000 0.940 316 Q CA -0.082 55.726 55.803 0.008 0.000 0.896 316 Q CB 0.777 29.531 28.738 0.027 0.000 1.226 316 Q HN 0.552 nan 8.270 nan 0.000 0.463 317 Y N 0.502 120.804 120.300 0.004 0.000 2.326 317 Y HA 0.039 4.606 4.550 0.029 0.000 0.324 317 Y C 0.932 176.833 175.900 0.002 0.000 1.291 317 Y CA -0.552 57.550 58.100 0.003 0.000 1.348 317 Y CB 0.595 39.058 38.460 0.005 0.000 1.294 317 Y HN 0.619 nan 8.280 nan 0.000 0.525 318 D N -1.215 119.284 120.400 0.165 0.000 2.346 318 D HA -0.024 4.633 4.640 0.029 0.000 0.249 318 D C 1.156 177.508 176.300 0.087 0.000 1.308 318 D CA 0.254 54.308 54.000 0.090 0.000 0.987 318 D CB 0.170 41.010 40.800 0.066 0.000 1.114 318 D HN 0.475 nan 8.370 nan 0.000 0.529 319 S N -1.018 114.714 115.700 0.052 0.000 2.419 319 S HA -0.259 4.228 4.470 0.029 0.000 0.235 319 S C 1.347 175.967 174.600 0.034 0.000 1.019 319 S CA 1.218 59.441 58.200 0.039 0.000 0.982 319 S CB -0.582 62.633 63.200 0.026 0.000 0.789 319 S HN 0.602 nan 8.310 nan 0.000 0.490 320 N N 0.776 119.499 118.700 0.037 0.000 2.230 320 N HA 0.260 5.018 4.740 0.029 0.000 0.202 320 N C 0.938 176.456 175.510 0.014 0.000 1.119 320 N CA 0.585 53.648 53.050 0.022 0.000 0.851 320 N CB 0.158 38.657 38.487 0.019 0.000 0.990 320 N HN 0.521 nan 8.380 nan 0.000 0.497 321 G N -0.530 108.293 108.800 0.038 0.000 2.198 321 G HA2 -0.301 3.676 3.960 0.029 0.000 0.260 321 G HA3 -0.301 3.676 3.960 0.029 0.000 0.260 321 G C 0.886 175.788 174.900 0.004 0.000 1.025 321 G CA 1.051 46.140 45.100 -0.018 0.000 0.769 321 G HN 0.399 nan 8.290 nan 0.000 0.507 322 T N -0.569 114.049 114.554 0.106 0.000 2.866 322 T HA 0.363 4.731 4.350 0.029 0.000 0.250 322 T C 1.142 175.966 174.700 0.207 0.000 1.033 322 T CA 1.446 63.608 62.100 0.104 0.000 1.145 322 T CB 0.198 69.105 68.868 0.065 0.000 0.866 322 T HN 0.456 nan 8.240 nan 0.000 0.434 323 S N -0.064 115.776 115.700 0.234 0.000 2.569 323 S HA 0.598 5.086 4.470 0.029 0.000 0.280 323 S C -0.790 173.819 174.600 0.015 0.000 1.111 323 S CA -0.847 57.448 58.200 0.159 0.000 0.887 323 S CB 1.719 64.952 63.200 0.054 0.000 1.095 323 S HN 0.220 nan 8.310 nan 0.000 0.476 324 L N 2.463 123.522 121.223 -0.273 0.000 2.506 324 L HA 0.179 4.537 4.340 0.029 0.000 0.281 324 L C 0.851 177.612 176.870 -0.181 0.000 1.228 324 L CA 0.388 54.968 54.840 -0.433 0.000 0.850 324 L CB 0.054 41.856 42.059 -0.428 0.000 1.110 324 L HN 0.750 nan 8.230 nan 0.000 0.496 325 E N 1.838 121.948 120.200 -0.150 0.000 2.281 325 E HA 0.673 5.040 4.350 0.029 0.000 0.262 325 E C 0.371 176.929 176.600 -0.070 0.000 0.933 325 E CA -0.353 56.003 56.400 -0.073 0.000 0.809 325 E CB 1.718 31.398 29.700 -0.033 0.000 1.242 325 E HN 0.679 nan 8.360 nan 0.000 0.418 326 G N 1.307 110.079 108.800 -0.046 0.000 2.574 326 G HA2 -0.257 3.720 3.960 0.029 0.000 0.282 326 G HA3 -0.257 3.720 3.960 0.029 0.000 0.282 326 G C -0.408 174.463 174.900 -0.047 0.000 1.257 326 G CA 0.124 45.200 45.100 -0.040 0.000 0.956 326 G HN 0.712 nan 8.290 nan 0.000 0.560 327 S N -0.330 115.345 115.700 -0.042 0.000 2.566 327 S HA 0.771 5.259 4.470 0.029 0.000 0.298 327 S C 0.546 175.118 174.600 -0.045 0.000 1.083 327 S CA 0.197 58.372 58.200 -0.042 0.000 0.978 327 S CB 1.779 64.961 63.200 -0.031 0.000 1.073 327 S HN 1.866 nan 8.310 nan 0.000 0.491 328 A N 1.565 124.357 122.820 -0.048 0.000 2.477 328 A HA 0.508 4.846 4.320 0.029 0.000 0.246 328 A C -0.376 177.187 177.584 -0.035 0.000 1.078 328 A CA -0.155 51.855 52.037 -0.045 0.000 0.770 328 A CB -0.066 18.907 19.000 -0.045 0.000 1.011 328 A HN 0.608 nan 8.150 nan 0.000 0.494 329 V N 3.029 122.922 119.914 -0.035 0.000 2.448 329 V HA 0.242 4.379 4.120 0.029 0.000 0.295 329 V C 0.281 176.355 176.094 -0.033 0.000 1.025 329 V CA -0.588 61.694 62.300 -0.029 0.000 0.859 329 V CB 1.505 33.312 31.823 -0.027 0.000 0.988 329 V HN 1.047 nan 8.190 nan 0.000 0.431 330 E N 4.605 124.791 120.200 -0.024 0.000 2.324 330 E HA 0.345 4.712 4.350 0.029 0.000 0.271 330 E C -0.494 176.095 176.600 -0.017 0.000 1.028 330 E CA -0.299 56.089 56.400 -0.020 0.000 0.890 330 E CB 0.676 30.375 29.700 -0.003 0.000 1.004 330 E HN 0.670 nan 8.360 nan 0.000 0.431 331 I N 1.616 122.168 120.570 -0.029 0.000 2.412 331 I HA 0.433 4.620 4.170 0.029 0.000 0.296 331 I C 0.368 176.495 176.117 0.016 0.000 0.987 331 I CA -0.643 60.634 61.300 -0.038 0.000 1.180 331 I CB 1.988 39.936 38.000 -0.087 0.000 1.340 331 I HN 0.459 nan 8.210 nan 0.000 0.455 332 T N 0.537 115.114 114.554 0.038 0.000 3.332 332 T HA 0.415 4.782 4.350 0.029 0.000 0.304 332 T C 0.051 174.864 174.700 0.188 0.000 0.971 332 T CA -0.476 61.731 62.100 0.178 0.000 0.954 332 T CB -0.195 68.749 68.868 0.127 0.000 1.175 332 T HN 0.698 nan 8.240 nan 0.000 0.519 333 K N 0.481 120.887 120.400 0.010 0.000 2.422 333 K HA 0.560 4.897 4.320 0.029 0.000 0.251 333 K C 0.186 176.674 176.600 -0.187 0.000 0.933 333 K CA -0.948 55.337 56.287 -0.004 0.000 0.798 333 K CB 2.548 35.045 32.500 -0.004 0.000 1.238 333 K HN -0.097 nan 8.250 nan 0.000 0.428 334 L N 2.038 123.173 121.223 -0.147 0.000 2.081 334 L HA -0.210 4.147 4.340 0.029 0.000 0.212 334 L C 1.211 178.002 176.870 -0.132 0.000 1.080 334 L CA 2.109 56.832 54.840 -0.196 0.000 0.754 334 L CB -0.225 41.806 42.059 -0.047 0.000 0.893 334 L HN 0.713 nan 8.230 nan 0.000 0.433 335 D N -0.502 119.854 120.400 -0.074 0.000 2.178 335 D HA -0.179 4.479 4.640 0.029 0.000 0.201 335 D C 2.083 178.344 176.300 -0.065 0.000 0.980 335 D CA 1.142 55.110 54.000 -0.053 0.000 0.842 335 D CB 0.046 40.829 40.800 -0.029 0.000 0.948 335 D HN 0.542 nan 8.370 nan 0.000 0.472 336 E N 0.029 120.177 120.200 -0.088 0.000 2.106 336 E HA -0.087 4.280 4.350 0.029 0.000 0.192 336 E C 2.258 178.798 176.600 -0.101 0.000 0.984 336 E CA 0.399 56.748 56.400 -0.085 0.000 0.806 336 E CB 0.061 29.709 29.700 -0.086 0.000 0.750 336 E HN 0.328 nan 8.360 nan 0.000 0.458 337 I N 1.162 121.640 120.570 -0.153 0.000 2.252 337 I HA -0.280 3.908 4.170 0.029 0.000 0.245 337 I C 2.190 178.266 176.117 -0.068 0.000 1.102 337 I CA 1.238 62.458 61.300 -0.135 0.000 1.385 337 I CB -0.190 37.687 38.000 -0.205 0.000 1.064 337 I HN 0.008 nan 8.210 nan 0.000 0.414 338 K N 0.832 121.195 120.400 -0.063 0.000 2.097 338 K HA -0.132 4.205 4.320 0.029 0.000 0.205 338 K C 1.794 178.381 176.600 -0.022 0.000 1.050 338 K CA 1.571 57.839 56.287 -0.032 0.000 0.938 338 K CB -0.324 32.159 32.500 -0.028 0.000 0.718 338 K HN 0.403 nan 8.250 nan 0.000 0.442 339 N N 0.800 119.483 118.700 -0.028 0.000 2.104 339 N HA -0.197 4.560 4.740 0.029 0.000 0.190 339 N C 1.836 177.341 175.510 -0.010 0.000 1.024 339 N CA 0.914 53.953 53.050 -0.018 0.000 0.853 339 N CB -0.174 38.301 38.487 -0.021 0.000 1.008 339 N HN 0.190 nan 8.380 nan 0.000 0.424 340 A N 0.935 123.746 122.820 -0.014 0.000 2.070 340 A HA -0.063 4.275 4.320 0.029 0.000 0.220 340 A C 1.911 179.506 177.584 0.018 0.000 1.159 340 A CA 0.988 53.027 52.037 0.002 0.000 0.656 340 A CB -0.405 18.593 19.000 -0.004 0.000 0.800 340 A HN 0.226 nan 8.150 nan 0.000 0.453 341 L N -1.084 120.147 121.223 0.013 0.000 2.567 341 L HA 0.070 4.427 4.340 0.029 0.000 0.225 341 L C 0.956 177.835 176.870 0.015 0.000 1.119 341 L CA -0.040 54.812 54.840 0.020 0.000 0.871 341 L CB -0.220 41.850 42.059 0.017 0.000 1.036 341 L HN 0.234 nan 8.230 nan 0.000 0.459 342 K N 0.000 120.406 120.400 0.010 0.000 2.780 342 K HA 0.000 4.338 4.320 0.029 0.000 0.191 342 K CA 0.000 56.292 56.287 0.008 0.000 0.838 342 K CB 0.000 32.502 32.500 0.004 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543