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 2b1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.635 32.600 0.057 0.000 1.302 2 R N 0.925 121.455 120.500 0.051 0.000 2.828 2 R HA 0.391 4.731 4.340 -0.000 0.000 0.264 2 R C 0.809 177.117 176.300 0.013 0.000 1.022 2 R CA -0.555 55.493 56.100 -0.087 0.000 1.021 2 R CB 1.027 31.084 30.300 -0.405 0.000 1.163 2 R HN 0.223 nan 8.270 nan 0.000 0.494 3 Q N 0.469 120.275 119.800 0.010 0.000 2.432 3 Q HA 0.073 4.412 4.340 -0.000 0.000 0.205 3 Q C 0.033 176.055 176.000 0.036 0.000 0.945 3 Q CA 0.722 56.555 55.803 0.051 0.000 0.924 3 Q CB 0.229 29.011 28.738 0.074 0.000 1.016 3 Q HN 0.252 nan 8.270 nan 0.000 0.503 4 L N 0.536 121.770 121.223 0.018 0.000 2.472 4 L HA 0.469 4.809 4.340 -0.000 0.000 0.260 4 L C -2.093 174.799 176.870 0.037 0.000 0.963 4 L CA -1.130 53.658 54.840 -0.087 0.000 0.829 4 L CB 2.462 44.412 42.059 -0.182 0.000 1.348 4 L HN 0.088 nan 8.230 nan 0.000 0.408 5 L N 5.319 126.517 121.223 -0.042 0.000 2.324 5 L HA 0.595 4.935 4.340 -0.000 0.000 0.274 5 L C -1.650 175.194 176.870 -0.044 0.000 1.012 5 L CA -0.384 54.483 54.840 0.046 0.000 0.859 5 L CB 1.154 43.210 42.059 -0.005 0.000 1.224 5 L HN 0.678 nan 8.230 nan 0.000 0.429 6 L N 6.571 127.816 121.223 0.036 0.000 2.264 6 L HA 0.594 4.933 4.340 -0.000 0.000 0.289 6 L C -0.852 176.035 176.870 0.029 0.000 1.044 6 L CA 0.167 55.016 54.840 0.014 0.000 0.807 6 L CB 0.752 42.835 42.059 0.040 0.000 1.192 6 L HN 0.553 nan 8.230 nan 0.000 0.425 7 I N 4.388 124.968 120.570 0.017 0.000 2.418 7 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 7 I C -0.332 175.829 176.117 0.073 0.000 1.008 7 I CA -0.268 61.033 61.300 0.002 0.000 1.104 7 I CB 1.811 39.777 38.000 -0.056 0.000 1.264 7 I HN 0.631 nan 8.210 nan 0.000 0.438 8 S N 4.106 119.886 115.700 0.132 0.000 2.549 8 S HA 0.394 4.864 4.470 -0.000 0.000 0.280 8 S C -1.161 173.546 174.600 0.178 0.000 1.109 8 S CA -0.651 57.684 58.200 0.225 0.000 0.905 8 S CB 1.946 65.453 63.200 0.511 0.000 1.081 8 S HN 0.629 nan 8.310 nan 0.000 0.477 9 D N 1.679 122.169 120.400 0.150 0.000 2.354 9 D HA 0.384 5.023 4.640 -0.000 0.000 0.247 9 D C 1.014 177.380 176.300 0.110 0.000 1.138 9 D CA -0.266 53.795 54.000 0.103 0.000 0.958 9 D CB 0.752 41.604 40.800 0.088 0.000 1.144 9 D HN 0.499 nan 8.370 nan 0.000 0.458 10 L N 0.123 121.366 121.223 0.035 0.000 2.428 10 L HA 0.148 4.488 4.340 -0.000 0.000 0.190 10 L C 0.507 177.425 176.870 0.080 0.000 1.255 10 L CA -0.152 54.683 54.840 -0.009 0.000 0.848 10 L CB -0.341 41.631 42.059 -0.146 0.000 1.088 10 L HN 0.332 nan 8.230 nan 0.000 0.500 11 D N 2.388 122.820 120.400 0.054 0.000 2.520 11 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 11 D C 0.052 176.408 176.300 0.093 0.000 1.160 11 D CA 0.574 54.618 54.000 0.073 0.000 0.877 11 D CB 0.358 41.189 40.800 0.053 0.000 1.150 11 D HN 0.341 nan 8.370 nan 0.000 0.494 12 N N 1.009 119.791 118.700 0.136 0.000 2.936 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.236 12 N C 0.724 176.252 175.510 0.030 0.000 0.930 12 N CA 1.582 54.697 53.050 0.108 0.000 0.966 12 N CB -0.982 37.520 38.487 0.026 0.000 1.090 12 N HN 0.415 nan 8.380 nan 0.000 0.592 13 T N -1.340 113.287 114.554 0.121 0.000 3.571 13 T HA 0.071 4.421 4.350 -0.000 0.000 0.217 13 T C 1.196 176.023 174.700 0.212 0.000 0.925 13 T CA 0.459 62.638 62.100 0.131 0.000 1.376 13 T CB 0.190 69.157 68.868 0.165 0.000 1.375 13 T HN 0.310 nan 8.240 nan 0.000 0.404 14 W N 2.668 123.997 121.300 0.048 0.000 2.418 14 W HA 0.196 4.856 4.660 -0.000 0.000 0.292 14 W C -0.128 176.404 176.519 0.022 0.000 1.213 14 W CA 0.750 58.116 57.345 0.035 0.000 1.283 14 W CB -0.134 29.316 29.460 -0.016 0.000 1.119 14 W HN -0.019 nan 8.180 nan 0.000 0.542 15 V N 0.287 120.382 119.914 0.301 0.000 2.732 15 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 15 V C 0.906 177.107 176.094 0.179 0.000 1.053 15 V CA 0.448 62.859 62.300 0.185 0.000 0.957 15 V CB 0.994 32.888 31.823 0.118 0.000 1.018 15 V HN 0.230 nan 8.190 nan 0.000 0.452 16 G N 2.322 111.154 108.800 0.054 0.000 3.006 16 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.195 16 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.195 16 G C -0.165 174.501 174.900 -0.390 0.000 1.034 16 G CA 0.187 45.255 45.100 -0.055 0.000 0.807 16 G HN 0.674 nan 8.290 nan 0.000 0.469 17 D N 0.730 120.891 120.400 -0.399 0.000 2.408 17 D HA 0.502 5.141 4.640 -0.000 0.000 0.261 17 D C 1.271 177.446 176.300 -0.208 0.000 1.190 17 D CA -0.578 53.205 54.000 -0.362 0.000 0.910 17 D CB 1.635 42.200 40.800 -0.391 0.000 1.097 17 D HN 0.041 nan 8.370 nan 0.000 0.522 18 Q N 2.323 122.033 119.800 -0.150 0.000 2.152 18 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 18 Q C 1.749 177.662 176.000 -0.144 0.000 0.985 18 Q CA 1.887 57.624 55.803 -0.108 0.000 0.863 18 Q CB 0.000 28.697 28.738 -0.070 0.000 0.904 18 Q HN 0.681 nan 8.270 nan 0.000 0.422 19 Q N -1.228 118.474 119.800 -0.162 0.000 2.050 19 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 19 Q C 1.832 177.546 176.000 -0.476 0.000 0.980 19 Q CA 1.623 57.309 55.803 -0.196 0.000 0.840 19 Q CB -0.288 28.381 28.738 -0.115 0.000 0.898 19 Q HN 0.458 nan 8.270 nan 0.000 0.424 20 A N 1.057 123.548 122.820 -0.548 0.000 1.930 20 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 20 A C 2.054 179.246 177.584 -0.653 0.000 1.175 20 A CA 1.163 52.632 52.037 -0.946 0.000 0.627 20 A CB -0.796 18.007 19.000 -0.328 0.000 0.815 20 A HN 0.566 nan 8.150 nan 0.000 0.443 21 L N -0.317 120.692 121.223 -0.356 0.000 2.012 21 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 21 L C 2.422 179.191 176.870 -0.168 0.000 1.073 21 L CA 2.317 57.011 54.840 -0.244 0.000 0.748 21 L CB -0.401 41.612 42.059 -0.077 0.000 0.891 21 L HN 0.505 nan 8.230 nan 0.000 0.431 22 E N -0.805 119.305 120.200 -0.150 0.000 2.077 22 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 22 E C 1.946 178.554 176.600 0.014 0.000 0.989 22 E CA 1.610 57.982 56.400 -0.046 0.000 0.800 22 E CB -0.339 29.341 29.700 -0.034 0.000 0.746 22 E HN 0.806 nan 8.360 nan 0.000 0.452 23 H N -0.059 119.006 119.070 -0.010 0.000 2.495 23 H HA 0.003 4.559 4.556 -0.000 0.000 0.287 23 H C 2.282 177.614 175.328 0.008 0.000 1.033 23 H CA 0.378 56.428 56.048 0.004 0.000 1.307 23 H CB -0.014 29.742 29.762 -0.011 0.000 1.401 23 H HN 0.115 nan 8.280 nan 0.000 0.555 24 L N 1.500 122.829 121.223 0.178 0.000 2.044 24 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 24 L C 2.447 179.370 176.870 0.088 0.000 1.075 24 L CA 1.464 56.340 54.840 0.060 0.000 0.747 24 L CB -0.527 41.377 42.059 -0.259 0.000 0.903 24 L HN 0.180 nan 8.230 nan 0.000 0.435 25 Q N -0.745 119.105 119.800 0.083 0.000 2.167 25 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 25 Q C 2.030 178.127 176.000 0.162 0.000 0.970 25 Q CA 1.226 57.137 55.803 0.181 0.000 0.855 25 Q CB -0.058 28.813 28.738 0.222 0.000 0.911 25 Q HN 0.539 nan 8.270 nan 0.000 0.438 26 E N 0.264 120.553 120.200 0.148 0.000 2.031 26 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 26 E C 1.728 178.408 176.600 0.133 0.000 0.994 26 E CA 1.072 57.550 56.400 0.130 0.000 0.800 26 E CB -0.422 29.356 29.700 0.130 0.000 0.752 26 E HN 0.444 nan 8.360 nan 0.000 0.447 27 Y N 1.406 121.736 120.300 0.051 0.000 2.128 27 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 27 Y C 2.264 178.193 175.900 0.049 0.000 1.154 27 Y CA 1.667 59.784 58.100 0.030 0.000 1.149 27 Y CB -0.317 38.140 38.460 -0.005 0.000 0.976 27 Y HN -0.050 nan 8.280 nan 0.000 0.505 28 L N -0.342 120.846 121.223 -0.057 0.000 2.141 28 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 28 L C 2.663 179.600 176.870 0.112 0.000 1.094 28 L CA 1.024 55.822 54.840 -0.071 0.000 0.763 28 L CB -1.098 40.995 42.059 0.058 0.000 0.908 28 L HN 0.434 nan 8.230 nan 0.000 0.437 29 G N -0.791 108.070 108.800 0.101 0.000 2.498 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 29 G C 0.999 175.913 174.900 0.023 0.000 1.119 29 G CA 0.516 45.669 45.100 0.087 0.000 0.766 29 G HN 0.291 nan 8.290 nan 0.000 0.552 30 D N -0.173 120.206 120.400 -0.034 0.000 2.350 30 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 30 D C 1.683 177.942 176.300 -0.069 0.000 1.031 30 D CA 0.273 54.240 54.000 -0.056 0.000 0.861 30 D CB 0.270 41.026 40.800 -0.073 0.000 0.926 30 D HN 0.463 nan 8.370 nan 0.000 0.520 31 R N -0.078 120.390 120.500 -0.053 0.000 2.635 31 R HA 0.282 4.622 4.340 -0.000 0.000 0.393 31 R C 0.883 177.221 176.300 0.063 0.000 1.070 31 R CA -0.473 55.617 56.100 -0.017 0.000 1.118 31 R CB -0.210 30.059 30.300 -0.051 0.000 1.341 31 R HN -0.213 nan 8.270 nan 0.000 0.628 32 R N 1.310 121.800 120.500 -0.018 0.000 2.117 32 R HA -0.048 4.292 4.340 -0.000 0.000 0.243 32 R C 1.785 177.787 176.300 -0.497 0.000 1.143 32 R CA 2.324 58.268 56.100 -0.260 0.000 0.968 32 R CB -0.901 29.284 30.300 -0.192 0.000 0.863 32 R HN 0.507 nan 8.270 nan 0.000 0.444 33 G N -0.838 107.793 108.800 -0.282 0.000 2.848 33 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.208 33 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.208 33 G C 0.765 175.494 174.900 -0.285 0.000 1.152 33 G CA 0.166 45.090 45.100 -0.293 0.000 0.789 33 G HN 0.298 nan 8.290 nan 0.000 0.531 34 N N -0.079 118.507 118.700 -0.190 0.000 2.336 34 N HA 0.161 4.901 4.740 -0.000 0.000 0.189 34 N C -0.321 175.186 175.510 -0.005 0.000 1.113 34 N CA 0.107 53.119 53.050 -0.064 0.000 0.858 34 N CB 0.293 38.815 38.487 0.058 0.000 0.970 34 N HN 0.505 nan 8.380 nan 0.000 0.471 35 F N -1.903 117.907 119.950 -0.232 0.000 2.631 35 F HA 0.507 5.034 4.527 -0.000 0.000 0.308 35 F C -1.329 174.306 175.800 -0.275 0.000 1.097 35 F CA -1.714 56.154 58.000 -0.219 0.000 0.952 35 F CB 0.468 39.405 39.000 -0.106 0.000 1.307 35 F HN -0.266 nan 8.300 nan 0.000 0.450 36 Y N 2.201 122.524 120.300 0.039 0.000 2.342 36 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 36 Y C -0.562 175.394 175.900 0.094 0.000 1.067 36 Y CA -0.908 57.174 58.100 -0.030 0.000 1.128 36 Y CB 1.889 40.364 38.460 0.024 0.000 1.200 36 Y HN 0.708 nan 8.280 nan 0.000 0.464 37 L N 3.134 124.434 121.223 0.128 0.000 2.346 37 L HA 0.907 5.246 4.340 -0.000 0.000 0.276 37 L C -1.055 175.672 176.870 -0.239 0.000 1.006 37 L CA -0.652 54.186 54.840 -0.003 0.000 0.817 37 L CB 1.447 43.474 42.059 -0.053 0.000 1.272 37 L HN 0.654 nan 8.230 nan 0.000 0.421 38 A N 3.743 126.387 122.820 -0.293 0.000 2.398 38 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 38 A C -1.961 175.408 177.584 -0.358 0.000 1.041 38 A CA -0.394 51.448 52.037 -0.326 0.000 0.711 38 A CB 0.815 19.744 19.000 -0.118 0.000 1.240 38 A HN 0.515 nan 8.150 nan 0.000 0.420 39 Y N 0.949 121.053 120.300 -0.326 0.000 2.341 39 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 39 Y C 0.666 176.514 175.900 -0.087 0.000 0.997 39 Y CA -0.987 56.944 58.100 -0.282 0.000 1.149 39 Y CB 1.771 39.972 38.460 -0.432 0.000 1.171 39 Y HN 0.790 nan 8.280 nan 0.000 0.494 40 A N 3.100 125.987 122.820 0.111 0.000 2.394 40 A HA 0.578 4.897 4.320 -0.000 0.000 0.333 40 A C 0.029 177.667 177.584 0.090 0.000 1.397 40 A CA -0.461 51.624 52.037 0.080 0.000 0.884 40 A CB 0.396 19.403 19.000 0.011 0.000 1.147 40 A HN 0.637 nan 8.150 nan 0.000 0.505 41 T N 0.486 115.116 114.554 0.126 0.000 2.930 41 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 41 T C 1.244 176.010 174.700 0.110 0.000 1.052 41 T CA 0.339 62.503 62.100 0.107 0.000 1.017 41 T CB 1.489 70.422 68.868 0.110 0.000 1.137 41 T HN 0.708 nan 8.240 nan 0.000 0.511 42 G N 1.451 110.306 108.800 0.091 0.000 2.712 42 G HA2 0.111 4.071 3.960 -0.000 0.000 0.212 42 G HA3 0.111 4.071 3.960 -0.000 0.000 0.212 42 G C 0.686 175.646 174.900 0.101 0.000 1.142 42 G CA -0.061 45.096 45.100 0.094 0.000 0.789 42 G HN 0.646 nan 8.290 nan 0.000 0.535 43 R N 0.971 121.528 120.500 0.097 0.000 2.641 43 R HA 0.344 4.684 4.340 -0.000 0.000 0.269 43 R C 0.757 177.126 176.300 0.114 0.000 1.074 43 R CA 0.083 56.234 56.100 0.086 0.000 1.133 43 R CB 0.710 31.043 30.300 0.056 0.000 1.029 43 R HN 0.298 nan 8.270 nan 0.000 0.488 44 S N 0.713 116.474 115.700 0.103 0.000 2.614 44 S HA -0.042 4.428 4.470 -0.000 0.000 0.265 44 S C 1.019 175.674 174.600 0.092 0.000 1.303 44 S CA -0.620 57.664 58.200 0.140 0.000 1.000 44 S CB 0.466 63.748 63.200 0.137 0.000 0.935 44 S HN 0.688 nan 8.310 nan 0.000 0.551 45 Y N 1.364 121.629 120.300 -0.058 0.000 2.114 45 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 45 Y C 2.567 178.260 175.900 -0.346 0.000 1.165 45 Y CA 2.661 60.547 58.100 -0.356 0.000 1.148 45 Y CB -1.130 36.870 38.460 -0.767 0.000 0.972 45 Y HN 1.039 nan 8.280 nan 0.000 0.504 46 H N -1.035 117.864 119.070 -0.284 0.000 2.352 46 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 46 H C 2.563 177.721 175.328 -0.283 0.000 1.097 46 H CA 2.173 58.033 56.048 -0.313 0.000 1.311 46 H CB -0.573 29.119 29.762 -0.116 0.000 1.377 46 H HN 0.349 nan 8.280 nan 0.000 0.504 47 S N -0.761 114.823 115.700 -0.193 0.000 2.383 47 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 47 S C 2.362 176.826 174.600 -0.226 0.000 1.026 47 S CA 0.985 59.077 58.200 -0.181 0.000 0.981 47 S CB -0.713 62.476 63.200 -0.019 0.000 0.818 47 S HN 0.650 nan 8.310 nan 0.000 0.472 48 A N 2.036 124.719 122.820 -0.229 0.000 1.933 48 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 48 A C 2.236 179.653 177.584 -0.277 0.000 1.175 48 A CA 1.023 52.971 52.037 -0.149 0.000 0.628 48 A CB -0.515 18.485 19.000 0.001 0.000 0.814 48 A HN 0.409 nan 8.150 nan 0.000 0.444 49 R N 0.011 120.130 120.500 -0.635 0.000 2.092 49 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 49 R C 1.891 177.973 176.300 -0.363 0.000 1.119 49 R CA 1.404 57.139 56.100 -0.609 0.000 0.970 49 R CB -0.610 29.173 30.300 -0.862 0.000 0.864 49 R HN 0.734 nan 8.270 nan 0.000 0.440 50 E N 0.421 120.381 120.200 -0.400 0.000 2.051 50 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 50 E C 1.937 178.443 176.600 -0.158 0.000 0.991 50 E CA 0.813 57.045 56.400 -0.281 0.000 0.799 50 E CB -0.168 29.355 29.700 -0.296 0.000 0.748 50 E HN 0.017 nan 8.360 nan 0.000 0.449 51 L N 1.671 122.813 121.223 -0.136 0.000 2.042 51 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 51 L C 2.476 179.313 176.870 -0.054 0.000 1.076 51 L CA 1.891 56.684 54.840 -0.078 0.000 0.749 51 L CB -0.591 41.427 42.059 -0.068 0.000 0.893 51 L HN 0.111 nan 8.230 nan 0.000 0.432 52 Q N -0.595 119.182 119.800 -0.039 0.000 2.096 52 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 52 Q C 2.169 178.171 176.000 0.003 0.000 0.982 52 Q CA 2.062 57.873 55.803 0.013 0.000 0.850 52 Q CB -0.092 28.717 28.738 0.118 0.000 0.901 52 Q HN 0.537 nan 8.270 nan 0.000 0.422 53 K N -0.212 120.170 120.400 -0.031 0.000 2.097 53 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 53 K C 2.251 178.840 176.600 -0.018 0.000 1.050 53 K CA 1.528 57.799 56.287 -0.026 0.000 0.938 53 K CB 0.040 32.509 32.500 -0.051 0.000 0.718 53 K HN 0.345 nan 8.250 nan 0.000 0.442 54 Q N 0.060 119.843 119.800 -0.027 0.000 2.046 54 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 54 Q C 1.970 177.967 176.000 -0.005 0.000 0.975 54 Q CA 1.709 57.501 55.803 -0.018 0.000 0.836 54 Q CB 0.158 28.881 28.738 -0.025 0.000 0.896 54 Q HN 0.280 nan 8.270 nan 0.000 0.428 55 V N -4.405 115.511 119.914 0.002 0.000 3.578 55 V HA 0.475 4.594 4.120 -0.000 0.000 0.290 55 V C 0.820 176.938 176.094 0.040 0.000 1.376 55 V CA 0.325 62.636 62.300 0.019 0.000 1.083 55 V CB 0.083 31.922 31.823 0.026 0.000 0.911 55 V HN 0.369 nan 8.190 nan 0.000 0.433 56 G N 1.419 110.242 108.800 0.038 0.000 2.289 56 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 56 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 56 G C -0.203 174.754 174.900 0.096 0.000 1.089 56 G CA 0.311 45.447 45.100 0.059 0.000 0.939 56 G HN 0.604 nan 8.290 nan 0.000 0.499 57 L N 0.489 121.759 121.223 0.079 0.000 2.499 57 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 57 L C 1.822 178.780 176.870 0.147 0.000 1.195 57 L CA -0.161 54.732 54.840 0.089 0.000 0.882 57 L CB 0.557 42.565 42.059 -0.084 0.000 1.133 57 L HN 0.574 nan 8.230 nan 0.000 0.483 58 M N 1.011 120.743 119.600 0.220 0.000 2.248 58 M HA 0.227 4.706 4.480 -0.000 0.000 0.337 58 M C 0.002 176.363 176.300 0.101 0.000 1.121 58 M CA -0.296 55.110 55.300 0.177 0.000 1.155 58 M CB 0.368 33.112 32.600 0.239 0.000 1.514 58 M HN 0.346 nan 8.290 nan 0.000 0.452 59 E N 4.180 124.408 120.200 0.046 0.000 2.351 59 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 59 E C -2.322 174.148 176.600 -0.216 0.000 1.031 59 E CA -1.090 55.298 56.400 -0.019 0.000 0.911 59 E CB 0.398 30.111 29.700 0.021 0.000 0.986 59 E HN 0.424 nan 8.360 nan 0.000 0.446 60 P HA 0.245 nan 4.420 nan 0.000 0.281 60 P C -0.624 176.377 177.300 -0.499 0.000 1.281 60 P CA -0.289 62.366 63.100 -0.742 0.000 0.811 60 P CB 1.095 31.912 31.700 -1.471 0.000 1.154 61 D N -1.707 118.418 120.400 -0.457 0.000 2.240 61 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 61 D C -0.215 175.572 176.300 -0.855 0.000 0.963 61 D CA 1.478 55.166 54.000 -0.520 0.000 0.863 61 D CB -0.131 40.461 40.800 -0.347 0.000 0.973 61 D HN 0.357 nan 8.370 nan 0.000 0.501 62 Y N -1.752 118.375 120.300 -0.288 0.000 2.581 62 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 62 Y C -1.344 174.394 175.900 -0.271 0.000 1.036 62 Y CA -1.343 56.635 58.100 -0.204 0.000 1.042 62 Y CB 1.300 39.607 38.460 -0.256 0.000 1.289 62 Y HN -0.206 nan 8.280 nan 0.000 0.471 63 W N 3.322 124.711 121.300 0.149 0.000 2.475 63 W HA 0.682 5.342 4.660 -0.000 0.000 0.320 63 W C -1.422 175.198 176.519 0.169 0.000 1.022 63 W CA -0.582 56.874 57.345 0.186 0.000 1.240 63 W CB 1.262 30.906 29.460 0.307 0.000 1.328 63 W HN 0.180 nan 8.180 nan 0.000 0.439 64 L N 5.036 126.428 121.223 0.282 0.000 2.321 64 L HA 0.394 4.733 4.340 -0.000 0.000 0.272 64 L C 0.683 177.693 176.870 0.232 0.000 1.050 64 L CA -0.458 54.474 54.840 0.153 0.000 0.893 64 L CB -0.109 41.954 42.059 0.007 0.000 1.272 64 L HN 0.418 nan 8.230 nan 0.000 0.435 65 T N -0.863 113.880 114.554 0.314 0.000 2.912 65 T HA 0.631 4.980 4.350 -0.000 0.000 0.280 65 T C 0.880 175.720 174.700 0.232 0.000 0.989 65 T CA -0.014 62.266 62.100 0.300 0.000 0.995 65 T CB 1.912 71.006 68.868 0.377 0.000 1.077 65 T HN 0.682 nan 8.240 nan 0.000 0.531 66 A N 0.055 122.995 122.820 0.200 0.000 2.560 66 A HA 0.008 4.328 4.320 -0.000 0.000 0.299 66 A C 0.983 178.653 177.584 0.143 0.000 1.484 66 A CA 0.344 52.482 52.037 0.168 0.000 0.749 66 A CB -2.595 16.523 19.000 0.197 0.000 1.072 66 A HN 2.222 nan 8.150 nan 0.000 0.426 67 V N -3.183 116.805 119.914 0.123 0.000 5.117 67 V HA -0.152 3.968 4.120 -0.000 0.000 0.285 67 V C 2.313 178.466 176.094 0.099 0.000 0.490 67 V CA 2.010 64.366 62.300 0.094 0.000 0.728 67 V CB -2.379 29.493 31.823 0.083 0.000 0.597 67 V HN 2.734 nan 8.190 nan 0.000 1.265 68 G N -0.064 108.808 108.800 0.120 0.000 2.143 68 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 68 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 68 G C 0.767 175.817 174.900 0.251 0.000 0.991 68 G CA 0.920 46.102 45.100 0.137 0.000 0.689 68 G HN 1.961 nan 8.290 nan 0.000 0.522 69 S N -1.243 114.569 115.700 0.187 0.000 2.496 69 S HA 0.342 4.812 4.470 -0.000 0.000 0.224 69 S C 0.558 175.214 174.600 0.094 0.000 0.996 69 S CA 0.906 59.178 58.200 0.121 0.000 0.927 69 S CB 0.526 63.814 63.200 0.147 0.000 0.774 69 S HN 0.619 nan 8.310 nan 0.000 0.524 70 E N 0.274 120.582 120.200 0.179 0.000 2.292 70 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 70 E C -1.496 175.137 176.600 0.055 0.000 0.881 70 E CA -0.510 55.943 56.400 0.090 0.000 0.754 70 E CB 2.214 32.019 29.700 0.176 0.000 1.201 70 E HN 0.256 nan 8.360 nan 0.000 0.425 71 I N 2.778 123.267 120.570 -0.135 0.000 2.436 71 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 71 I C -1.198 174.790 176.117 -0.215 0.000 1.010 71 I CA -0.797 60.403 61.300 -0.166 0.000 1.098 71 I CB 1.048 38.800 38.000 -0.413 0.000 1.266 71 I HN 0.444 nan 8.210 nan 0.000 0.434 72 Y N 4.818 125.151 120.300 0.056 0.000 2.328 72 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 72 Y C 0.475 176.470 175.900 0.158 0.000 0.966 72 Y CA -0.525 57.613 58.100 0.063 0.000 1.136 72 Y CB 0.981 39.366 38.460 -0.124 0.000 1.170 72 Y HN 0.461 nan 8.280 nan 0.000 0.470 73 H N 3.809 123.001 119.070 0.204 0.000 2.517 73 H HA 0.144 4.700 4.556 -0.000 0.000 0.346 73 H C -1.654 173.736 175.328 0.103 0.000 1.222 73 H CA -2.105 54.048 56.048 0.176 0.000 1.314 73 H CB 1.441 31.291 29.762 0.146 0.000 1.609 73 H HN 0.415 nan 8.280 nan 0.000 0.571 74 P HA -0.153 nan 4.420 nan 0.000 0.216 74 P C 0.911 178.278 177.300 0.112 0.000 1.150 74 P CA 1.300 64.454 63.100 0.090 0.000 0.843 74 P CB 0.344 32.048 31.700 0.007 0.000 0.787 75 E N -0.827 119.443 120.200 0.116 0.000 2.502 75 E HA 0.229 4.579 4.350 -0.000 0.000 0.194 75 E C 1.278 177.923 176.600 0.075 0.000 1.062 75 E CA 0.598 57.044 56.400 0.076 0.000 0.867 75 E CB -0.144 29.581 29.700 0.043 0.000 0.888 75 E HN 0.211 nan 8.360 nan 0.000 0.510 76 G N 0.671 109.543 108.800 0.120 0.000 2.343 76 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.465 76 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.465 76 G C -1.236 173.686 174.900 0.036 0.000 1.282 76 G CA -0.680 44.476 45.100 0.093 0.000 0.996 76 G HN 0.100 nan 8.290 nan 0.000 0.521 77 L N 0.943 122.091 121.223 -0.125 0.000 2.559 77 L HA 0.345 4.685 4.340 -0.000 0.000 0.282 77 L C 0.506 177.282 176.870 -0.156 0.000 1.232 77 L CA 0.087 54.689 54.840 -0.397 0.000 0.885 77 L CB 0.601 42.427 42.059 -0.388 0.000 1.131 77 L HN 0.612 nan 8.230 nan 0.000 0.498 78 D N 3.390 123.728 120.400 -0.103 0.000 2.374 78 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 78 D C 0.572 176.862 176.300 -0.016 0.000 1.229 78 D CA -0.126 53.888 54.000 0.024 0.000 0.895 78 D CB 1.379 42.300 40.800 0.201 0.000 1.046 78 D HN 0.670 nan 8.370 nan 0.000 0.498 79 Q N 2.780 122.570 119.800 -0.017 0.000 2.230 79 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 79 Q C 1.495 177.500 176.000 0.008 0.000 0.963 79 Q CA 1.460 57.254 55.803 -0.015 0.000 0.866 79 Q CB -0.219 28.521 28.738 0.003 0.000 0.931 79 Q HN 0.702 nan 8.270 nan 0.000 0.452 80 H N -1.154 117.910 119.070 -0.010 0.000 2.326 80 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 80 H C 1.627 176.946 175.328 -0.015 0.000 1.081 80 H CA 2.073 58.128 56.048 0.011 0.000 1.334 80 H CB -0.586 29.216 29.762 0.066 0.000 1.385 80 H HN 0.473 nan 8.280 nan 0.000 0.504 81 W N 1.374 122.450 121.300 -0.374 0.000 2.358 81 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 81 W C 2.238 178.423 176.519 -0.557 0.000 1.208 81 W CA 1.732 58.720 57.345 -0.595 0.000 1.274 81 W CB -0.363 28.737 29.460 -0.600 0.000 1.138 81 W HN 0.428 nan 8.180 nan 0.000 0.515 82 A N 0.776 123.314 122.820 -0.470 0.000 1.877 82 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 82 A C 1.640 178.928 177.584 -0.493 0.000 1.186 82 A CA 2.146 53.725 52.037 -0.762 0.000 0.620 82 A CB -1.123 17.605 19.000 -0.453 0.000 0.822 82 A HN 0.249 nan 8.150 nan 0.000 0.443 83 D N -1.761 118.479 120.400 -0.268 0.000 2.144 83 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 83 D C 1.668 177.824 176.300 -0.241 0.000 0.978 83 D CA 1.461 55.367 54.000 -0.158 0.000 0.833 83 D CB -0.478 40.267 40.800 -0.092 0.000 0.961 83 D HN 0.680 nan 8.370 nan 0.000 0.470 84 Y N 1.339 121.308 120.300 -0.552 0.000 2.181 84 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 84 Y C 2.159 177.702 175.900 -0.596 0.000 1.146 84 Y CA 1.286 59.032 58.100 -0.590 0.000 1.164 84 Y CB -0.128 37.859 38.460 -0.787 0.000 0.982 84 Y HN -0.099 nan 8.280 nan 0.000 0.515 85 L N -0.908 119.795 121.223 -0.868 0.000 2.217 85 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 85 L C 2.356 178.988 176.870 -0.396 0.000 1.107 85 L CA 1.066 55.362 54.840 -0.907 0.000 0.783 85 L CB -0.527 40.743 42.059 -1.314 0.000 0.919 85 L HN 0.160 nan 8.230 nan 0.000 0.442 86 S N -0.822 114.802 115.700 -0.126 0.000 2.428 86 S HA -0.138 4.331 4.470 -0.000 0.000 0.230 86 S C 0.886 175.527 174.600 0.067 0.000 1.014 86 S CA 0.314 58.639 58.200 0.209 0.000 0.957 86 S CB -0.246 63.110 63.200 0.261 0.000 0.784 86 S HN 0.396 nan 8.310 nan 0.000 0.499 87 E N 1.396 121.516 120.200 -0.133 0.000 2.498 87 E HA -0.116 4.234 4.350 -0.000 0.000 0.252 87 E C -0.042 176.440 176.600 -0.196 0.000 1.025 87 E CA 0.183 56.416 56.400 -0.279 0.000 0.938 87 E CB -0.070 29.392 29.700 -0.397 0.000 0.947 87 E HN 0.367 nan 8.360 nan 0.000 0.478 88 H N 1.371 120.464 119.070 0.038 0.000 3.642 88 H HA -0.239 4.317 4.556 -0.000 0.000 0.185 88 H C -0.454 174.947 175.328 0.122 0.000 0.992 88 H CA 1.253 57.330 56.048 0.048 0.000 1.216 88 H CB -1.811 27.960 29.762 0.016 0.000 1.055 88 H HN 0.672 nan 8.280 nan 0.000 0.351 89 W N 3.247 124.561 121.300 0.023 0.000 2.266 89 W HA 0.305 4.964 4.660 -0.000 0.000 0.317 89 W C -0.406 176.109 176.519 -0.007 0.000 1.310 89 W CA 0.023 57.374 57.345 0.011 0.000 1.207 89 W CB 0.714 30.192 29.460 0.029 0.000 1.199 89 W HN 0.024 nan 8.180 nan 0.000 0.544 90 Q N 6.461 125.891 119.800 -0.618 0.000 2.798 90 Q HA 0.069 4.408 4.340 -0.000 0.000 0.250 90 Q C 1.146 176.640 176.000 -0.843 0.000 1.006 90 Q CA -0.285 55.188 55.803 -0.549 0.000 0.759 90 Q CB 1.447 30.000 28.738 -0.308 0.000 1.201 90 Q HN 0.683 nan 8.270 nan 0.000 0.486 91 R N 1.290 121.239 120.500 -0.918 0.000 2.083 91 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 91 R C 0.580 176.672 176.300 -0.346 0.000 1.137 91 R CA 2.014 57.715 56.100 -0.664 0.000 0.951 91 R CB 0.429 30.566 30.300 -0.272 0.000 0.851 91 R HN 0.374 nan 8.270 nan 0.000 0.434 92 D N 0.326 120.578 120.400 -0.246 0.000 2.104 92 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 92 D C 1.895 178.113 176.300 -0.135 0.000 0.994 92 D CA 1.373 55.283 54.000 -0.150 0.000 0.830 92 D CB -0.201 40.529 40.800 -0.117 0.000 0.959 92 D HN 0.329 nan 8.370 nan 0.000 0.452 93 I N 0.354 120.822 120.570 -0.170 0.000 2.179 93 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 93 I C 2.339 178.381 176.117 -0.124 0.000 1.088 93 I CA 0.744 61.965 61.300 -0.132 0.000 1.357 93 I CB -0.171 37.746 38.000 -0.139 0.000 1.051 93 I HN -0.000 nan 8.210 nan 0.000 0.409 94 L N 0.056 121.164 121.223 -0.192 0.000 2.046 94 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 94 L C 2.688 179.528 176.870 -0.050 0.000 1.077 94 L CA 1.374 56.127 54.840 -0.145 0.000 0.747 94 L CB -0.685 41.227 42.059 -0.245 0.000 0.896 94 L HN 0.369 nan 8.230 nan 0.000 0.432 95 Q N 0.399 120.179 119.800 -0.034 0.000 2.084 95 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 95 Q C 2.299 178.343 176.000 0.073 0.000 0.978 95 Q CA 1.713 57.561 55.803 0.075 0.000 0.844 95 Q CB -0.055 28.707 28.738 0.041 0.000 0.898 95 Q HN 0.493 nan 8.270 nan 0.000 0.426 96 A N 0.979 123.809 122.820 0.015 0.000 1.908 96 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 96 A C 2.002 179.608 177.584 0.036 0.000 1.181 96 A CA 1.474 53.522 52.037 0.019 0.000 0.627 96 A CB -0.680 18.313 19.000 -0.010 0.000 0.818 96 A HN 0.493 nan 8.150 nan 0.000 0.445 97 I N -0.387 120.200 120.570 0.028 0.000 2.142 97 I HA -0.271 3.898 4.170 -0.000 0.000 0.240 97 I C 3.016 179.210 176.117 0.129 0.000 1.078 97 I CA 1.133 62.476 61.300 0.071 0.000 1.343 97 I CB -0.454 37.575 38.000 0.049 0.000 1.046 97 I HN 0.357 nan 8.210 nan 0.000 0.405 98 A N 0.495 123.314 122.820 -0.002 0.000 1.902 98 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 98 A C 1.903 179.406 177.584 -0.135 0.000 1.181 98 A CA 2.126 54.029 52.037 -0.224 0.000 0.623 98 A CB -0.676 18.022 19.000 -0.503 0.000 0.818 98 A HN 0.356 nan 8.150 nan 0.000 0.443 99 D N -0.280 120.151 120.400 0.051 0.000 2.221 99 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 99 D C 1.876 178.238 176.300 0.104 0.000 0.982 99 D CA 1.306 55.392 54.000 0.144 0.000 0.857 99 D CB -0.543 40.348 40.800 0.152 0.000 0.934 99 D HN 0.471 nan 8.370 nan 0.000 0.475 100 G N -0.914 107.948 108.800 0.103 0.000 2.744 100 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.211 100 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.211 100 G C 0.130 175.015 174.900 -0.025 0.000 1.143 100 G CA -0.265 44.853 45.100 0.031 0.000 0.788 100 G HN 0.087 nan 8.290 nan 0.000 0.534 101 F N 0.915 120.809 119.950 -0.093 0.000 2.413 101 F HA 0.267 4.794 4.527 -0.000 0.000 0.359 101 F C 1.489 177.255 175.800 -0.057 0.000 1.122 101 F CA -1.146 56.800 58.000 -0.090 0.000 1.160 101 F CB 1.452 40.367 39.000 -0.141 0.000 1.146 101 F HN 0.193 nan 8.300 nan 0.000 0.514 102 E N 3.141 123.372 120.200 0.052 0.000 2.171 102 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 102 E C 1.942 178.591 176.600 0.082 0.000 0.997 102 E CA 1.387 57.817 56.400 0.050 0.000 0.810 102 E CB 0.146 29.851 29.700 0.009 0.000 0.738 102 E HN 0.745 nan 8.360 nan 0.000 0.467 103 A N 0.651 123.534 122.820 0.106 0.000 2.168 103 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 103 A C 0.980 178.622 177.584 0.097 0.000 1.152 103 A CA 0.274 52.368 52.037 0.095 0.000 0.716 103 A CB -0.107 18.948 19.000 0.091 0.000 0.794 103 A HN 0.192 nan 8.150 nan 0.000 0.465 104 L N -0.116 121.166 121.223 0.100 0.000 2.309 104 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 104 L C 0.054 177.040 176.870 0.193 0.000 1.036 104 L CA -0.504 54.393 54.840 0.095 0.000 0.806 104 L CB 1.662 43.650 42.059 -0.118 0.000 1.220 104 L HN 0.141 nan 8.230 nan 0.000 0.429 105 K N 4.360 124.921 120.400 0.268 0.000 2.397 105 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 105 K C -2.657 174.085 176.600 0.236 0.000 0.932 105 K CA -1.809 54.621 56.287 0.239 0.000 0.795 105 K CB 2.331 34.941 32.500 0.184 0.000 1.159 105 K HN 0.132 nan 8.250 nan 0.000 0.424 106 P HA -0.034 nan 4.420 nan 0.000 0.266 106 P C -0.878 176.287 177.300 -0.225 0.000 1.195 106 P CA 0.039 63.011 63.100 -0.213 0.000 0.768 106 P CB 0.631 32.227 31.700 -0.173 0.000 0.838 107 Q N 0.701 120.271 119.800 -0.383 0.000 2.318 107 Q HA 0.252 4.592 4.340 -0.000 0.000 0.222 107 Q C 0.259 176.142 176.000 -0.195 0.000 1.003 107 Q CA -0.446 55.132 55.803 -0.376 0.000 0.936 107 Q CB 0.424 28.902 28.738 -0.434 0.000 1.204 107 Q HN 0.446 nan 8.270 nan 0.000 0.524 108 S N 1.925 117.562 115.700 -0.105 0.000 2.566 108 S HA -0.044 4.426 4.470 -0.000 0.000 0.280 108 S C -1.694 172.866 174.600 -0.068 0.000 1.343 108 S CA -0.919 57.248 58.200 -0.056 0.000 1.036 108 S CB 0.208 63.402 63.200 -0.011 0.000 0.866 108 S HN 0.482 nan 8.310 nan 0.000 0.526 109 P HA -0.102 nan 4.420 nan 0.000 0.216 109 P C 1.092 178.370 177.300 -0.036 0.000 1.153 109 P CA 1.086 64.155 63.100 -0.052 0.000 0.858 109 P CB 0.020 31.696 31.700 -0.040 0.000 0.789 110 L N -0.842 120.368 121.223 -0.022 0.000 2.549 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.230 110 L C 1.734 178.612 176.870 0.014 0.000 1.162 110 L CA 1.038 55.876 54.840 -0.003 0.000 0.834 110 L CB -0.619 41.442 42.059 0.003 0.000 0.947 110 L HN 0.009 nan 8.230 nan 0.000 0.452 111 E N -0.648 119.549 120.200 -0.005 0.000 2.479 111 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 111 E C 0.397 176.998 176.600 0.002 0.000 1.049 111 E CA 0.214 56.617 56.400 0.004 0.000 0.870 111 E CB 0.281 29.965 29.700 -0.027 0.000 0.944 111 E HN 0.431 nan 8.360 nan 0.000 0.492 112 Q N 1.255 121.046 119.800 -0.014 0.000 2.215 112 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 112 Q C 0.093 176.103 176.000 0.017 0.000 0.972 112 Q CA -0.610 55.186 55.803 -0.012 0.000 0.889 112 Q CB 1.653 30.358 28.738 -0.055 0.000 1.281 112 Q HN 0.082 nan 8.270 nan 0.000 0.456 113 N N -1.579 117.136 118.700 0.024 0.000 2.934 113 N HA 0.364 5.104 4.740 -0.000 0.000 0.253 113 N C -2.726 172.713 175.510 -0.119 0.000 1.466 113 N CA -1.525 51.528 53.050 0.005 0.000 0.858 113 N CB 0.679 39.253 38.487 0.146 0.000 1.459 113 N HN -0.039 nan 8.380 nan 0.000 0.532 114 P HA -0.079 nan 4.420 nan 0.000 0.217 114 P C -0.086 176.841 177.300 -0.620 0.000 1.148 114 P CA 1.600 64.237 63.100 -0.772 0.000 0.828 114 P CB 0.030 30.775 31.700 -1.592 0.000 0.783 115 W N -0.786 120.520 121.300 0.009 0.000 2.966 115 W HA 0.381 5.041 4.660 -0.000 0.000 0.406 115 W C 0.374 176.809 176.519 -0.140 0.000 1.027 115 W CA -0.274 56.913 57.345 -0.263 0.000 1.930 115 W CB 0.117 29.283 29.460 -0.490 0.000 1.144 115 W HN -0.047 nan 8.180 nan 0.000 0.626 116 K N 1.625 122.139 120.400 0.190 0.000 2.581 116 K HA 0.428 4.748 4.320 -0.000 0.000 0.249 116 K C -1.310 175.381 176.600 0.151 0.000 0.966 116 K CA -0.376 56.014 56.287 0.171 0.000 0.811 116 K CB 1.327 33.911 32.500 0.140 0.000 1.223 116 K HN -0.073 nan 8.250 nan 0.000 0.438 117 I N 2.864 123.545 120.570 0.185 0.000 2.411 117 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 117 I C -0.608 175.551 176.117 0.070 0.000 1.012 117 I CA -0.721 60.641 61.300 0.104 0.000 1.119 117 I CB 1.985 40.115 38.000 0.216 0.000 1.261 117 I HN 0.422 nan 8.210 nan 0.000 0.448 118 S N 4.677 120.288 115.700 -0.147 0.000 2.536 118 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 118 S C -1.141 173.204 174.600 -0.425 0.000 1.083 118 S CA -0.586 57.545 58.200 -0.116 0.000 0.995 118 S CB 1.628 64.790 63.200 -0.064 0.000 1.058 118 S HN 0.380 nan 8.310 nan 0.000 0.488 119 Y N -0.074 120.190 120.300 -0.061 0.000 2.638 119 Y HA 0.476 5.026 4.550 -0.000 0.000 0.339 119 Y C -0.137 175.740 175.900 -0.038 0.000 1.084 119 Y CA -1.014 57.036 58.100 -0.083 0.000 1.068 119 Y CB 1.256 39.706 38.460 -0.018 0.000 1.294 119 Y HN 0.667 nan 8.280 nan 0.000 0.480 120 H N 0.743 119.958 119.070 0.242 0.000 2.489 120 H HA 0.466 5.022 4.556 -0.000 0.000 0.343 120 H C -1.311 174.115 175.328 0.163 0.000 1.086 120 H CA -1.065 55.088 56.048 0.176 0.000 1.198 120 H CB 2.049 31.886 29.762 0.125 0.000 1.490 120 H HN 0.391 nan 8.280 nan 0.000 0.504 121 L N 3.265 124.664 121.223 0.292 0.000 2.305 121 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 121 L C 0.164 177.129 176.870 0.157 0.000 1.085 121 L CA -0.330 54.620 54.840 0.184 0.000 0.813 121 L CB 0.637 42.806 42.059 0.183 0.000 1.157 121 L HN 0.624 nan 8.230 nan 0.000 0.436 122 D N 6.363 126.834 120.400 0.119 0.000 2.531 122 D HA -0.002 4.638 4.640 -0.000 0.000 0.239 122 D C -1.749 174.602 176.300 0.085 0.000 1.144 122 D CA -1.082 52.975 54.000 0.094 0.000 0.869 122 D CB 1.590 42.437 40.800 0.078 0.000 1.160 122 D HN 0.450 nan 8.370 nan 0.000 0.484 123 P HA -0.118 nan 4.420 nan 0.000 0.219 123 P C 0.817 178.150 177.300 0.056 0.000 1.146 123 P CA 0.973 64.109 63.100 0.060 0.000 0.808 123 P CB 0.309 32.033 31.700 0.039 0.000 0.779 124 Q N -1.415 118.415 119.800 0.050 0.000 2.360 124 Q HA 0.246 4.586 4.340 -0.000 0.000 0.202 124 Q C 0.811 176.837 176.000 0.045 0.000 0.915 124 Q CA -0.012 55.817 55.803 0.043 0.000 0.943 124 Q CB -0.078 28.681 28.738 0.035 0.000 1.064 124 Q HN 0.146 nan 8.270 nan 0.000 0.511 125 A N 0.439 123.291 122.820 0.053 0.000 2.302 125 A HA 0.267 4.587 4.320 -0.000 0.000 0.285 125 A C -0.089 177.525 177.584 0.050 0.000 1.105 125 A CA -0.503 51.563 52.037 0.050 0.000 0.816 125 A CB 0.632 19.665 19.000 0.054 0.000 1.067 125 A HN 0.355 nan 8.150 nan 0.000 0.489 126 C N 3.122 122.447 119.300 0.041 0.000 2.576 126 C HA 0.399 4.859 4.460 -0.000 0.000 0.401 126 C C -0.943 174.065 174.990 0.030 0.000 1.314 126 C CA -1.289 57.752 59.018 0.039 0.000 1.855 126 C CB -0.275 27.483 27.740 0.031 0.000 2.537 126 C HN 0.724 nan 8.230 nan 0.000 0.578 127 P HA -0.097 nan 4.420 nan 0.000 0.218 127 P C 1.581 178.856 177.300 -0.041 0.000 1.146 127 P CA 1.625 64.744 63.100 0.032 0.000 0.813 127 P CB -0.005 31.787 31.700 0.153 0.000 0.778 128 T N -0.956 113.597 114.554 -0.002 0.000 2.897 128 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 128 T C 1.716 176.402 174.700 -0.024 0.000 1.084 128 T CA 0.910 63.007 62.100 -0.004 0.000 1.123 128 T CB -0.900 67.978 68.868 0.018 0.000 0.865 128 T HN -0.002 nan 8.240 nan 0.000 0.496 129 V N 1.629 121.525 119.914 -0.031 0.000 2.594 129 V HA -0.124 3.995 4.120 -0.000 0.000 0.253 129 V C 2.004 178.019 176.094 -0.132 0.000 1.069 129 V CA 1.248 63.545 62.300 -0.005 0.000 1.082 129 V CB -0.570 31.273 31.823 0.034 0.000 0.680 129 V HN 0.422 nan 8.190 nan 0.000 0.469 130 I N 0.362 120.783 120.570 -0.247 0.000 2.315 130 I HA -0.128 4.041 4.170 -0.000 0.000 0.248 130 I C 2.273 178.268 176.117 -0.203 0.000 1.117 130 I CA 1.544 62.632 61.300 -0.354 0.000 1.404 130 I CB -1.440 36.206 38.000 -0.590 0.000 1.071 130 I HN 0.389 nan 8.210 nan 0.000 0.419 131 D N 0.781 121.117 120.400 -0.106 0.000 2.117 131 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 131 D C 2.190 178.476 176.300 -0.022 0.000 0.987 131 D CA 1.088 55.066 54.000 -0.037 0.000 0.829 131 D CB -0.204 40.598 40.800 0.004 0.000 0.961 131 D HN 0.482 nan 8.370 nan 0.000 0.460 132 Q N 0.170 119.973 119.800 0.004 0.000 2.050 132 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 132 Q C 2.355 178.389 176.000 0.058 0.000 0.980 132 Q CA 0.722 56.574 55.803 0.082 0.000 0.840 132 Q CB -0.213 28.641 28.738 0.194 0.000 0.898 132 Q HN 0.178 nan 8.270 nan 0.000 0.424 133 L N 0.788 121.912 121.223 -0.165 0.000 1.989 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 133 L C 2.158 178.908 176.870 -0.200 0.000 1.071 133 L CA 2.134 56.699 54.840 -0.458 0.000 0.749 133 L CB -0.941 40.624 42.059 -0.823 0.000 0.890 133 L HN 0.123 nan 8.230 nan 0.000 0.431 134 T N -0.546 113.921 114.554 -0.145 0.000 2.635 134 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 134 T C 1.743 176.431 174.700 -0.020 0.000 1.040 134 T CA 1.849 63.910 62.100 -0.065 0.000 1.156 134 T CB -0.337 68.511 68.868 -0.033 0.000 0.863 134 T HN 0.563 nan 8.240 nan 0.000 0.430 135 E N 0.405 120.604 120.200 -0.002 0.000 2.077 135 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 135 E C 2.255 178.870 176.600 0.025 0.000 0.989 135 E CA 1.027 57.438 56.400 0.020 0.000 0.800 135 E CB -0.216 29.502 29.700 0.030 0.000 0.746 135 E HN 0.468 nan 8.360 nan 0.000 0.452 136 M N 0.296 119.920 119.600 0.039 0.000 2.132 136 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 136 M C 2.064 178.380 176.300 0.026 0.000 1.065 136 M CA 1.273 56.608 55.300 0.057 0.000 1.122 136 M CB 0.071 32.757 32.600 0.143 0.000 1.365 136 M HN 0.189 nan 8.290 nan 0.000 0.411 137 L N -0.286 120.938 121.223 0.000 0.000 2.056 137 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 137 L C 2.517 179.387 176.870 -0.001 0.000 1.078 137 L CA 0.833 55.666 54.840 -0.012 0.000 0.749 137 L CB -0.783 41.258 42.059 -0.029 0.000 0.901 137 L HN 0.180 nan 8.230 nan 0.000 0.433 138 K N 0.620 121.025 120.400 0.008 0.000 2.057 138 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 138 K C 1.782 178.387 176.600 0.009 0.000 1.049 138 K CA 1.330 57.626 56.287 0.015 0.000 0.931 138 K CB -0.381 32.131 32.500 0.020 0.000 0.714 138 K HN 0.421 nan 8.250 nan 0.000 0.440 139 E N 0.501 120.706 120.200 0.009 0.000 2.463 139 E HA -0.106 4.243 4.350 -0.000 0.000 0.201 139 E C 1.504 178.102 176.600 -0.003 0.000 1.045 139 E CA 1.193 57.596 56.400 0.005 0.000 0.872 139 E CB -0.181 29.524 29.700 0.009 0.000 0.797 139 E HN 0.470 nan 8.360 nan 0.000 0.538 140 T N -3.451 111.098 114.554 -0.009 0.000 3.055 140 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 140 T C 1.707 176.393 174.700 -0.023 0.000 1.111 140 T CA 0.646 62.734 62.100 -0.021 0.000 1.118 140 T CB 0.247 69.094 68.868 -0.035 0.000 0.909 140 T HN 0.264 nan 8.240 nan 0.000 0.501 141 G N 1.371 110.162 108.800 -0.016 0.000 2.199 141 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 141 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 141 G C 0.084 174.971 174.900 -0.021 0.000 0.982 141 G CA 0.066 45.154 45.100 -0.020 0.000 0.632 141 G HN 0.667 nan 8.290 nan 0.000 0.529 142 I N 3.470 124.030 120.570 -0.017 0.000 2.471 142 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 142 I C -1.400 174.749 176.117 0.052 0.000 1.079 142 I CA -1.884 59.415 61.300 -0.002 0.000 1.398 142 I CB 0.941 38.906 38.000 -0.060 0.000 1.403 142 I HN -0.058 nan 8.210 nan 0.000 0.530 143 P HA 0.032 nan 4.420 nan 0.000 0.263 143 P C -0.625 176.807 177.300 0.220 0.000 1.276 143 P CA 0.382 63.548 63.100 0.110 0.000 0.986 143 P CB 0.731 32.478 31.700 0.079 0.000 1.105 144 V N 4.420 124.445 119.914 0.185 0.000 3.007 144 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 144 V C -0.974 175.206 176.094 0.143 0.000 1.120 144 V CA -0.694 61.764 62.300 0.262 0.000 0.980 144 V CB 2.722 34.701 31.823 0.261 0.000 1.033 144 V HN 0.565 nan 8.190 nan 0.000 0.429 145 Q N 3.563 123.444 119.800 0.136 0.000 2.423 145 Q HA 0.830 5.170 4.340 -0.000 0.000 0.278 145 Q C -2.014 174.043 176.000 0.095 0.000 1.097 145 Q CA -0.933 54.921 55.803 0.086 0.000 0.809 145 Q CB 2.546 31.318 28.738 0.057 0.000 1.391 145 Q HN 0.480 nan 8.270 nan 0.000 0.428 146 V N 2.829 122.788 119.914 0.074 0.000 2.384 146 V HA 0.456 4.575 4.120 -0.000 0.000 0.287 146 V C -0.406 175.749 176.094 0.101 0.000 1.020 146 V CA -0.590 61.754 62.300 0.073 0.000 0.850 146 V CB 1.303 33.138 31.823 0.020 0.000 0.987 146 V HN 0.700 nan 8.190 nan 0.000 0.436 147 I N 5.462 126.108 120.570 0.127 0.000 2.339 147 I HA 0.435 4.604 4.170 -0.000 0.000 0.290 147 I C -1.044 175.223 176.117 0.250 0.000 0.994 147 I CA -0.365 61.026 61.300 0.153 0.000 1.191 147 I CB 1.493 39.560 38.000 0.113 0.000 1.343 147 I HN 0.484 nan 8.210 nan 0.000 0.458 148 F N 6.835 126.819 119.950 0.056 0.000 2.477 148 F HA 0.609 5.135 4.527 -0.000 0.000 0.335 148 F C -0.251 175.589 175.800 0.067 0.000 1.130 148 F CA -0.830 57.207 58.000 0.062 0.000 0.948 148 F CB 1.500 40.531 39.000 0.053 0.000 1.154 148 F HN 0.471 nan 8.300 nan 0.000 0.439 149 S N 2.209 117.794 115.700 -0.192 0.000 2.564 149 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 149 S C -0.191 174.237 174.600 -0.286 0.000 1.124 149 S CA -0.267 57.783 58.200 -0.250 0.000 0.869 149 S CB 1.556 64.726 63.200 -0.051 0.000 1.105 149 S HN 0.876 nan 8.310 nan 0.000 0.472 150 S N 0.380 115.940 115.700 -0.232 0.000 3.476 150 S HA -0.140 4.330 4.470 -0.000 0.000 0.309 150 S C 1.364 175.843 174.600 -0.203 0.000 1.222 150 S CA 1.505 59.612 58.200 -0.156 0.000 0.922 150 S CB -1.907 61.254 63.200 -0.066 0.000 1.023 150 S HN 2.585 nan 8.310 nan 0.000 0.591 151 G N 1.295 109.828 108.800 -0.446 0.000 2.175 151 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.265 151 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.265 151 G C 0.417 175.316 174.900 -0.003 0.000 0.979 151 G CA 1.591 46.483 45.100 -0.346 0.000 0.663 151 G HN 1.156 nan 8.290 nan 0.000 0.533 152 K N -1.916 118.508 120.400 0.041 0.000 2.645 152 K HA 0.181 4.501 4.320 -0.000 0.000 0.203 152 K C -0.604 176.226 176.600 0.384 0.000 1.653 152 K CA -0.077 56.379 56.287 0.280 0.000 1.138 152 K CB 0.569 33.134 32.500 0.109 0.000 1.515 152 K HN 0.093 nan 8.250 nan 0.000 0.592 153 D N 2.482 123.059 120.400 0.295 0.000 2.277 153 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 153 D C -0.763 175.772 176.300 0.391 0.000 1.134 153 D CA -0.147 54.055 54.000 0.337 0.000 0.863 153 D CB 2.175 43.108 40.800 0.222 0.000 1.143 153 D HN -0.052 nan 8.370 nan 0.000 0.458 154 V N 3.481 123.593 119.914 0.330 0.000 2.407 154 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 154 V C -0.343 175.888 176.094 0.228 0.000 1.018 154 V CA -0.821 61.643 62.300 0.274 0.000 0.842 154 V CB 1.958 33.884 31.823 0.172 0.000 0.996 154 V HN 0.374 nan 8.190 nan 0.000 0.426 155 D N 4.735 125.251 120.400 0.193 0.000 2.375 155 D HA 0.539 5.179 4.640 -0.000 0.000 0.247 155 D C -0.916 175.487 176.300 0.171 0.000 1.061 155 D CA -0.419 53.682 54.000 0.170 0.000 0.834 155 D CB 2.872 43.753 40.800 0.136 0.000 1.247 155 D HN 0.184 nan 8.370 nan 0.000 0.489 156 L N 2.644 123.994 121.223 0.211 0.000 2.280 156 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 156 L C -0.226 176.824 176.870 0.300 0.000 1.023 156 L CA -0.241 54.750 54.840 0.252 0.000 0.819 156 L CB 0.946 43.175 42.059 0.283 0.000 1.212 156 L HN 0.206 nan 8.230 nan 0.000 0.420 157 L N 4.002 125.347 121.223 0.204 0.000 2.327 157 L HA 0.680 5.020 4.340 -0.000 0.000 0.258 157 L C -2.390 174.344 176.870 -0.227 0.000 1.024 157 L CA -2.138 52.664 54.840 -0.063 0.000 0.825 157 L CB 2.193 44.214 42.059 -0.064 0.000 1.386 157 L HN 0.296 nan 8.230 nan 0.000 0.417 158 P HA 0.081 nan 4.420 nan 0.000 0.269 158 P C -0.166 177.021 177.300 -0.188 0.000 1.215 158 P CA -0.092 62.698 63.100 -0.516 0.000 0.780 158 P CB 0.608 31.853 31.700 -0.757 0.000 0.898 159 Q N 1.240 121.007 119.800 -0.055 0.000 2.170 159 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 159 Q C 1.614 177.566 176.000 -0.081 0.000 0.976 159 Q CA 1.482 57.265 55.803 -0.034 0.000 0.858 159 Q CB -0.110 28.629 28.738 0.001 0.000 0.907 159 Q HN 0.335 nan 8.270 nan 0.000 0.433 160 R N -0.439 119.947 120.500 -0.191 0.000 2.316 160 R HA 0.037 4.376 4.340 -0.000 0.000 0.202 160 R C 1.161 177.372 176.300 -0.150 0.000 1.029 160 R CA 0.040 56.009 56.100 -0.217 0.000 1.018 160 R CB 0.162 30.103 30.300 -0.597 0.000 0.888 160 R HN -0.001 nan 8.270 nan 0.000 0.471 161 S N 0.348 115.948 115.700 -0.166 0.000 2.521 161 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 161 S C -0.805 173.831 174.600 0.060 0.000 1.140 161 S CA -0.078 58.100 58.200 -0.037 0.000 1.028 161 S CB 0.487 63.586 63.200 -0.169 0.000 1.203 161 S HN 0.527 nan 8.310 nan 0.000 0.491 162 N N -0.269 118.475 118.700 0.073 0.000 5.725 162 N HA -0.140 4.600 4.740 -0.000 0.000 0.391 162 N C -0.410 175.135 175.510 0.058 0.000 1.466 162 N CA 0.909 53.990 53.050 0.052 0.000 2.340 162 N CB -1.118 37.382 38.487 0.021 0.000 0.615 162 N HN 0.587 nan 8.380 nan 0.000 0.597 163 K N -0.422 119.984 120.400 0.010 0.000 2.097 163 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 163 K C 1.912 178.480 176.600 -0.054 0.000 1.049 163 K CA 1.761 58.032 56.287 -0.026 0.000 0.933 163 K CB -0.547 31.918 32.500 -0.058 0.000 0.717 163 K HN 0.618 nan 8.250 nan 0.000 0.442 164 G N 1.420 110.187 108.800 -0.055 0.000 2.404 164 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 164 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 164 G C 1.171 176.072 174.900 0.001 0.000 1.174 164 G CA 0.915 45.984 45.100 -0.053 0.000 0.780 164 G HN 0.317 nan 8.290 nan 0.000 0.537 165 N N 0.719 119.459 118.700 0.067 0.000 2.166 165 N HA -0.020 4.719 4.740 -0.000 0.000 0.186 165 N C 2.492 178.092 175.510 0.151 0.000 1.019 165 N CA 0.812 53.963 53.050 0.168 0.000 0.856 165 N CB -0.120 38.520 38.487 0.256 0.000 0.993 165 N HN 0.349 nan 8.380 nan 0.000 0.426 166 A N 0.288 123.126 122.820 0.031 0.000 1.930 166 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 166 A C 2.277 179.699 177.584 -0.270 0.000 1.175 166 A CA 1.530 53.359 52.037 -0.347 0.000 0.627 166 A CB -0.827 18.005 19.000 -0.279 0.000 0.815 166 A HN 0.187 nan 8.150 nan 0.000 0.443 167 T N 0.095 114.558 114.554 -0.152 0.000 2.777 167 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 167 T C 2.072 176.693 174.700 -0.131 0.000 1.040 167 T CA 1.741 63.750 62.100 -0.152 0.000 1.141 167 T CB -0.250 68.547 68.868 -0.118 0.000 0.868 167 T HN 0.634 nan 8.240 nan 0.000 0.444 168 Q N -0.451 119.312 119.800 -0.062 0.000 2.124 168 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 168 Q C 2.063 178.036 176.000 -0.046 0.000 0.977 168 Q CA 1.450 57.233 55.803 -0.033 0.000 0.850 168 Q CB -0.321 28.435 28.738 0.029 0.000 0.901 168 Q HN 0.631 nan 8.270 nan 0.000 0.429 169 Y N 1.285 121.473 120.300 -0.188 0.000 2.145 169 Y HA -0.254 4.295 4.550 -0.000 0.000 0.286 169 Y C 1.994 177.721 175.900 -0.288 0.000 1.145 169 Y CA 1.241 59.197 58.100 -0.239 0.000 1.148 169 Y CB -0.295 37.892 38.460 -0.455 0.000 0.981 169 Y HN 0.098 nan 8.280 nan 0.000 0.507 170 L N 0.754 121.724 121.223 -0.422 0.000 2.083 170 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 170 L C 2.283 178.903 176.870 -0.416 0.000 1.083 170 L CA 1.866 56.374 54.840 -0.553 0.000 0.752 170 L CB -0.881 40.864 42.059 -0.524 0.000 0.899 170 L HN 0.346 nan 8.230 nan 0.000 0.433 171 Q N -1.215 118.413 119.800 -0.287 0.000 2.084 171 Q HA -0.293 4.046 4.340 -0.000 0.000 0.202 171 Q C 2.277 178.151 176.000 -0.210 0.000 0.978 171 Q CA 1.934 57.607 55.803 -0.216 0.000 0.844 171 Q CB -0.167 28.489 28.738 -0.137 0.000 0.898 171 Q HN 0.524 nan 8.270 nan 0.000 0.426 172 Q N -0.219 119.456 119.800 -0.208 0.000 2.119 172 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 172 Q C 1.732 177.591 176.000 -0.234 0.000 0.972 172 Q CA 1.685 57.377 55.803 -0.184 0.000 0.847 172 Q CB -0.170 28.480 28.738 -0.147 0.000 0.903 172 Q HN 0.470 nan 8.270 nan 0.000 0.433 173 H N -0.720 118.078 119.070 -0.453 0.000 2.387 173 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 173 H C 1.092 176.202 175.328 -0.363 0.000 1.090 173 H CA 1.783 57.552 56.048 -0.464 0.000 1.332 173 H CB 0.067 29.430 29.762 -0.664 0.000 1.386 173 H HN 0.301 nan 8.280 nan 0.000 0.516 174 L N -0.506 120.467 121.223 -0.416 0.000 2.607 174 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 174 L C 1.116 177.811 176.870 -0.291 0.000 1.123 174 L CA 0.293 54.858 54.840 -0.458 0.000 0.890 174 L CB 0.086 41.782 42.059 -0.605 0.000 1.103 174 L HN 0.426 nan 8.230 nan 0.000 0.468 175 A N 0.314 122.998 122.820 -0.227 0.000 2.791 175 A HA -0.201 4.119 4.320 -0.000 0.000 0.292 175 A C 0.312 177.840 177.584 -0.094 0.000 1.487 175 A CA 0.842 52.795 52.037 -0.140 0.000 0.760 175 A CB -1.631 17.299 19.000 -0.117 0.000 1.031 175 A HN 0.251 nan 8.150 nan 0.000 0.503 176 M N 0.614 120.149 119.600 -0.108 0.000 2.336 176 M HA 0.430 4.910 4.480 -0.000 0.000 0.342 176 M C 0.355 176.626 176.300 -0.048 0.000 1.128 176 M CA -0.397 54.869 55.300 -0.058 0.000 1.016 176 M CB 1.329 33.889 32.600 -0.066 0.000 1.665 176 M HN 0.394 nan 8.290 nan 0.000 0.445 177 E N 3.029 123.219 120.200 -0.017 0.000 2.318 177 E HA 0.273 4.623 4.350 -0.000 0.000 0.265 177 E C -1.723 174.876 176.600 -0.003 0.000 1.069 177 E CA -1.767 54.628 56.400 -0.007 0.000 0.893 177 E CB 0.544 30.252 29.700 0.013 0.000 1.076 177 E HN 0.321 nan 8.360 nan 0.000 0.414 178 P HA -0.164 nan 4.420 nan 0.000 0.216 178 P C 1.256 178.574 177.300 0.030 0.000 1.150 178 P CA 1.731 64.835 63.100 0.007 0.000 0.837 178 P CB 0.178 31.887 31.700 0.015 0.000 0.786 179 S N -1.194 114.537 115.700 0.051 0.000 2.474 179 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 179 S C 1.651 176.367 174.600 0.193 0.000 0.997 179 S CA 0.919 59.176 58.200 0.095 0.000 0.949 179 S CB -0.982 62.263 63.200 0.076 0.000 0.766 179 S HN 0.282 nan 8.310 nan 0.000 0.517 180 Q N 0.673 120.539 119.800 0.111 0.000 2.282 180 Q HA 0.228 4.568 4.340 -0.000 0.000 0.206 180 Q C -0.425 175.492 176.000 -0.139 0.000 0.878 180 Q CA 0.124 55.968 55.803 0.069 0.000 0.944 180 Q CB 0.723 29.484 28.738 0.039 0.000 1.100 180 Q HN 0.419 nan 8.270 nan 0.000 0.509 181 T N 1.128 115.626 114.554 -0.093 0.000 2.859 181 T HA 0.505 4.855 4.350 -0.000 0.000 0.281 181 T C -1.171 173.425 174.700 -0.174 0.000 1.005 181 T CA -0.509 61.495 62.100 -0.161 0.000 1.025 181 T CB 1.495 70.312 68.868 -0.086 0.000 0.977 181 T HN -0.019 nan 8.240 nan 0.000 0.458 182 L N 4.881 125.974 121.223 -0.217 0.000 2.372 182 L HA 0.690 5.030 4.340 -0.000 0.000 0.274 182 L C -0.665 176.195 176.870 -0.017 0.000 0.988 182 L CA -0.832 53.955 54.840 -0.088 0.000 0.833 182 L CB 1.253 43.266 42.059 -0.077 0.000 1.236 182 L HN 0.529 nan 8.230 nan 0.000 0.410 183 V N 1.824 121.745 119.914 0.010 0.000 2.532 183 V HA 0.773 4.893 4.120 -0.000 0.000 0.295 183 V C -0.361 175.767 176.094 0.056 0.000 1.041 183 V CA -0.525 61.749 62.300 -0.042 0.000 0.926 183 V CB 1.153 32.846 31.823 -0.215 0.000 0.992 183 V HN 0.872 nan 8.190 nan 0.000 0.457 184 C N 3.767 123.111 119.300 0.073 0.000 2.441 184 C HA 1.023 5.482 4.460 -0.000 0.000 0.318 184 C C 0.704 175.795 174.990 0.169 0.000 1.222 184 C CA 0.109 59.249 59.018 0.203 0.000 1.474 184 C CB 0.373 28.256 27.740 0.238 0.000 2.125 184 C HN 1.469 nan 8.230 nan 0.000 0.479 185 G N 1.419 110.414 108.800 0.326 0.000 2.687 185 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 185 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 185 G C -0.590 174.457 174.900 0.245 0.000 1.420 185 G CA -0.062 45.199 45.100 0.269 0.000 0.796 185 G HN 0.607 nan 8.290 nan 0.000 0.485 186 D N -2.431 118.062 120.400 0.156 0.000 2.410 186 D HA 0.153 4.793 4.640 -0.000 0.000 0.275 186 D C 0.804 177.133 176.300 0.049 0.000 1.152 186 D CA 0.967 55.008 54.000 0.069 0.000 0.825 186 D CB 0.401 41.212 40.800 0.018 0.000 1.312 186 D HN 0.751 nan 8.370 nan 0.000 0.532 187 S N -1.551 114.192 115.700 0.071 0.000 2.840 187 S HA 0.567 5.037 4.470 -0.000 0.000 0.307 187 S C 1.419 176.041 174.600 0.036 0.000 1.180 187 S CA -0.157 58.063 58.200 0.034 0.000 0.846 187 S CB 0.880 64.085 63.200 0.009 0.000 1.233 187 S HN -0.025 nan 8.310 nan 0.000 0.548 188 G N 1.468 110.270 108.800 0.002 0.000 2.462 188 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.220 188 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.220 188 G C 1.026 175.932 174.900 0.010 0.000 1.121 188 G CA 1.112 46.216 45.100 0.006 0.000 0.758 188 G HN 0.930 nan 8.290 nan 0.000 0.559 189 N N 0.253 118.965 118.700 0.020 0.000 2.449 189 N HA 0.025 4.765 4.740 -0.000 0.000 0.191 189 N C 0.549 176.055 175.510 -0.007 0.000 1.161 189 N CA 0.594 53.657 53.050 0.022 0.000 0.863 189 N CB 0.110 38.623 38.487 0.045 0.000 0.980 189 N HN 0.163 nan 8.380 nan 0.000 0.458 190 D N -0.107 120.286 120.400 -0.013 0.000 2.441 190 D HA 0.211 4.851 4.640 -0.000 0.000 0.210 190 D C 1.678 177.896 176.300 -0.137 0.000 1.102 190 D CA -0.185 53.777 54.000 -0.063 0.000 0.840 190 D CB 0.587 41.418 40.800 0.052 0.000 0.990 190 D HN 0.256 nan 8.370 nan 0.000 0.505 191 I N 1.462 121.948 120.570 -0.140 0.000 2.264 191 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 191 I C 2.521 178.404 176.117 -0.390 0.000 1.111 191 I CA 1.427 62.492 61.300 -0.392 0.000 1.382 191 I CB -0.294 37.422 38.000 -0.473 0.000 1.060 191 I HN 0.028 nan 8.210 nan 0.000 0.418 192 G N 0.985 109.648 108.800 -0.229 0.000 2.450 192 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 192 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 192 G C 1.695 176.480 174.900 -0.192 0.000 1.130 192 G CA 0.555 45.557 45.100 -0.162 0.000 0.760 192 G HN 0.290 nan 8.290 nan 0.000 0.557 193 L N -0.825 120.211 121.223 -0.311 0.000 2.017 193 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 193 L C 2.581 179.211 176.870 -0.400 0.000 1.073 193 L CA 0.933 55.526 54.840 -0.411 0.000 0.745 193 L CB -0.434 41.235 42.059 -0.651 0.000 0.894 193 L HN 0.195 nan 8.230 nan 0.000 0.432 194 F N -0.208 119.637 119.950 -0.176 0.000 2.604 194 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 194 F C 2.266 178.123 175.800 0.095 0.000 1.131 194 F CA 0.502 58.442 58.000 -0.101 0.000 1.457 194 F CB -0.290 38.385 39.000 -0.543 0.000 1.095 194 F HN 0.100 nan 8.300 nan 0.000 0.574 195 E N -0.087 120.152 120.200 0.065 0.000 2.371 195 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 195 E C 1.245 177.946 176.600 0.168 0.000 1.012 195 E CA 0.636 57.137 56.400 0.169 0.000 0.860 195 E CB 0.037 29.755 29.700 0.031 0.000 0.811 195 E HN 0.327 nan 8.360 nan 0.000 0.502 196 T N -1.394 113.229 114.554 0.115 0.000 2.788 196 T HA 0.077 4.427 4.350 -0.000 0.000 0.287 196 T C 1.146 175.929 174.700 0.138 0.000 1.007 196 T CA -0.243 61.911 62.100 0.090 0.000 1.005 196 T CB 1.540 70.423 68.868 0.025 0.000 1.012 196 T HN -0.031 nan 8.240 nan 0.000 0.530 197 S N -0.527 115.227 115.700 0.091 0.000 2.710 197 S HA 0.436 4.906 4.470 -0.000 0.000 0.224 197 S C 0.836 175.467 174.600 0.052 0.000 0.948 197 S CA -0.494 57.754 58.200 0.081 0.000 0.949 197 S CB -0.894 62.343 63.200 0.061 0.000 0.778 197 S HN 1.057 nan 8.310 nan 0.000 0.498 198 A N 2.248 125.098 122.820 0.051 0.000 2.332 198 A HA 0.605 4.925 4.320 -0.000 0.000 0.258 198 A C 0.484 178.080 177.584 0.019 0.000 1.087 198 A CA -0.747 51.300 52.037 0.018 0.000 0.802 198 A CB 0.371 19.364 19.000 -0.011 0.000 1.042 198 A HN 0.388 nan 8.150 nan 0.000 0.489 199 R N -0.044 120.417 120.500 -0.064 0.000 2.594 199 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 199 R C 0.346 176.635 176.300 -0.019 0.000 1.074 199 R CA 0.425 56.371 56.100 -0.257 0.000 1.105 199 R CB 0.164 29.970 30.300 -0.825 0.000 1.008 199 R HN 0.904 nan 8.270 nan 0.000 0.472 200 G N -0.637 108.316 108.800 0.255 0.000 2.659 200 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 200 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 200 G C -1.612 173.739 174.900 0.752 0.000 1.369 200 G CA -0.476 44.975 45.100 0.584 0.000 0.937 200 G HN 0.398 nan 8.290 nan 0.000 0.485 201 V N 2.140 122.481 119.914 0.712 0.000 2.577 201 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 201 V C -0.856 175.486 176.094 0.413 0.000 1.042 201 V CA -0.937 61.698 62.300 0.558 0.000 0.872 201 V CB 1.331 33.458 31.823 0.507 0.000 0.998 201 V HN 0.615 nan 8.190 nan 0.000 0.423 202 I N 7.580 128.212 120.570 0.103 0.000 2.312 202 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 202 I C 0.278 176.355 176.117 -0.068 0.000 1.008 202 I CA -0.906 60.348 61.300 -0.077 0.000 1.226 202 I CB 1.839 39.606 38.000 -0.388 0.000 1.371 202 I HN 0.645 nan 8.210 nan 0.000 0.468 203 V N 3.671 123.580 119.914 -0.008 0.000 2.872 203 V HA 0.105 4.225 4.120 -0.000 0.000 0.307 203 V C 1.529 177.556 176.094 -0.112 0.000 1.072 203 V CA -0.372 61.898 62.300 -0.050 0.000 1.148 203 V CB 0.674 32.459 31.823 -0.064 0.000 0.954 203 V HN 0.912 nan 8.190 nan 0.000 0.490 204 R N 3.462 123.895 120.500 -0.112 0.000 2.091 204 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 204 R C 1.651 177.885 176.300 -0.110 0.000 1.136 204 R CA 2.235 58.266 56.100 -0.116 0.000 0.959 204 R CB -0.735 29.516 30.300 -0.082 0.000 0.856 204 R HN 1.009 nan 8.270 nan 0.000 0.437 205 N N 0.353 118.970 118.700 -0.138 0.000 2.416 205 N HA 0.048 4.788 4.740 -0.000 0.000 0.215 205 N C -0.541 174.901 175.510 -0.113 0.000 1.208 205 N CA 0.543 53.512 53.050 -0.135 0.000 0.834 205 N CB -0.077 38.270 38.487 -0.232 0.000 1.072 205 N HN 0.268 nan 8.380 nan 0.000 0.472 206 A N 0.593 123.356 122.820 -0.095 0.000 2.466 206 A HA 0.105 4.425 4.320 -0.000 0.000 0.238 206 A C 0.660 178.219 177.584 -0.041 0.000 1.074 206 A CA -0.229 51.770 52.037 -0.064 0.000 0.774 206 A CB 0.438 19.394 19.000 -0.072 0.000 1.015 206 A HN 0.299 nan 8.150 nan 0.000 0.498 207 Q N 0.769 120.555 119.800 -0.024 0.000 2.354 207 Q HA 0.152 4.491 4.340 -0.000 0.000 0.244 207 Q C -1.605 174.394 176.000 -0.001 0.000 0.969 207 Q CA -1.663 54.128 55.803 -0.021 0.000 0.885 207 Q CB 0.115 28.834 28.738 -0.032 0.000 1.241 207 Q HN 0.447 nan 8.270 nan 0.000 0.461 208 P HA -0.264 nan 4.420 nan 0.000 0.215 208 P C 1.163 178.509 177.300 0.078 0.000 1.163 208 P CA 1.774 64.891 63.100 0.028 0.000 0.894 208 P CB 0.165 31.868 31.700 0.004 0.000 0.791 209 E N -0.173 120.055 120.200 0.047 0.000 2.160 209 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 209 E C 1.931 178.659 176.600 0.215 0.000 0.991 209 E CA 1.259 57.729 56.400 0.116 0.000 0.810 209 E CB -1.307 28.405 29.700 0.019 0.000 0.742 209 E HN 0.207 nan 8.360 nan 0.000 0.466 210 L N 0.760 122.068 121.223 0.141 0.000 2.131 210 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 210 L C 2.435 179.434 176.870 0.215 0.000 1.087 210 L CA 1.157 56.094 54.840 0.161 0.000 0.767 210 L CB -0.404 41.689 42.059 0.057 0.000 0.917 210 L HN 0.078 nan 8.230 nan 0.000 0.441 211 L N -1.091 120.221 121.223 0.148 0.000 2.093 211 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 211 L C 2.594 179.601 176.870 0.227 0.000 1.085 211 L CA 1.413 56.338 54.840 0.141 0.000 0.755 211 L CB -0.762 41.338 42.059 0.069 0.000 0.904 211 L HN 0.425 nan 8.230 nan 0.000 0.435 212 H N -1.019 118.146 119.070 0.160 0.000 2.353 212 H HA -0.273 4.283 4.556 -0.000 0.000 0.300 212 H C 1.991 177.439 175.328 0.200 0.000 1.090 212 H CA 2.025 58.162 56.048 0.149 0.000 1.327 212 H CB -0.238 29.607 29.762 0.139 0.000 1.383 212 H HN 0.380 nan 8.280 nan 0.000 0.508 213 W N 0.170 121.551 121.300 0.134 0.000 2.355 213 W HA -0.283 4.377 4.660 -0.000 0.000 0.309 213 W C 2.079 178.670 176.519 0.120 0.000 1.206 213 W CA 2.022 59.464 57.345 0.161 0.000 1.284 213 W CB -0.846 28.717 29.460 0.173 0.000 1.145 213 W HN 0.307 nan 8.180 nan 0.000 0.502 214 Y N 1.482 121.892 120.300 0.183 0.000 2.165 214 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 214 Y C 2.155 177.935 175.900 -0.200 0.000 1.155 214 Y CA 2.482 60.566 58.100 -0.027 0.000 1.164 214 Y CB -0.664 37.804 38.460 0.013 0.000 0.978 214 Y HN -0.138 nan 8.280 nan 0.000 0.513 215 D N -0.219 120.102 120.400 -0.132 0.000 2.178 215 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 215 D C 1.951 177.996 176.300 -0.425 0.000 0.980 215 D CA 1.582 55.433 54.000 -0.247 0.000 0.842 215 D CB -0.115 40.597 40.800 -0.148 0.000 0.948 215 D HN 0.598 nan 8.370 nan 0.000 0.472 216 Q N -1.772 117.699 119.800 -0.549 0.000 2.226 216 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 216 Q C 1.365 176.787 176.000 -0.964 0.000 0.945 216 Q CA 0.576 55.940 55.803 -0.733 0.000 0.861 216 Q CB 0.164 28.437 28.738 -0.775 0.000 0.953 216 Q HN 0.371 nan 8.270 nan 0.000 0.490 217 W N 0.471 121.252 121.300 -0.865 0.000 2.998 217 W HA 0.322 4.982 4.660 -0.000 0.000 0.336 217 W C 0.799 176.901 176.519 -0.695 0.000 1.112 217 W CA -0.403 56.428 57.345 -0.858 0.000 1.682 217 W CB 0.264 28.953 29.460 -1.284 0.000 1.065 217 W HN -0.048 nan 8.180 nan 0.000 0.570 218 G N 1.858 110.291 108.800 -0.612 0.000 2.224 218 G HA2 0.114 4.073 3.960 -0.000 0.000 0.239 218 G HA3 0.114 4.073 3.960 -0.000 0.000 0.239 218 G C -0.420 174.425 174.900 -0.092 0.000 1.240 218 G CA 0.359 45.180 45.100 -0.465 0.000 0.896 218 G HN -0.054 nan 8.290 nan 0.000 0.496 219 D N -0.225 120.373 120.400 0.330 0.000 2.687 219 D HA 0.312 4.952 4.640 -0.000 0.000 0.264 219 D C 1.921 178.302 176.300 0.136 0.000 1.091 219 D CA 0.052 54.137 54.000 0.142 0.000 1.123 219 D CB 1.599 42.470 40.800 0.118 0.000 1.407 219 D HN 0.304 nan 8.370 nan 0.000 0.591 220 S N -0.159 115.599 115.700 0.096 0.000 2.442 220 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 220 S C 1.533 176.264 174.600 0.218 0.000 1.007 220 S CA 0.946 59.235 58.200 0.149 0.000 0.965 220 S CB -0.330 62.937 63.200 0.111 0.000 0.773 220 S HN 0.573 nan 8.310 nan 0.000 0.504 221 R N 0.727 121.279 120.500 0.086 0.000 2.275 221 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 221 R C -0.252 176.211 176.300 0.272 0.000 0.989 221 R CA 0.282 56.456 56.100 0.122 0.000 1.016 221 R CB -0.567 29.685 30.300 -0.081 0.000 0.918 221 R HN 0.524 nan 8.270 nan 0.000 0.473 222 H N -0.076 119.305 119.070 0.517 0.000 2.517 222 H HA 0.203 4.759 4.556 -0.000 0.000 0.317 222 H C -1.722 173.971 175.328 0.609 0.000 1.080 222 H CA -0.802 55.602 56.048 0.594 0.000 1.301 222 H CB 1.142 31.262 29.762 0.597 0.000 1.425 222 H HN 0.099 nan 8.280 nan 0.000 0.471 223 Y N 3.036 123.638 120.300 0.502 0.000 2.350 223 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 223 Y C -0.537 175.337 175.900 -0.044 0.000 0.961 223 Y CA -1.056 57.134 58.100 0.150 0.000 1.100 223 Y CB 0.833 39.273 38.460 -0.034 0.000 1.179 223 Y HN 0.499 nan 8.280 nan 0.000 0.454 224 R N 5.004 125.056 120.500 -0.748 0.000 2.235 224 R HA 0.475 4.815 4.340 -0.000 0.000 0.338 224 R C -0.463 175.262 176.300 -0.958 0.000 1.087 224 R CA -0.170 55.464 56.100 -0.777 0.000 0.948 224 R CB 0.546 30.397 30.300 -0.747 0.000 1.099 224 R HN 0.834 nan 8.270 nan 0.000 0.483 225 A N 2.743 125.199 122.820 -0.606 0.000 2.386 225 A HA 0.080 4.399 4.320 -0.000 0.000 0.248 225 A C 0.984 178.428 177.584 -0.234 0.000 1.082 225 A CA -0.116 51.711 52.037 -0.351 0.000 0.789 225 A CB 0.599 19.608 19.000 0.015 0.000 1.025 225 A HN 0.758 nan 8.150 nan 0.000 0.490 226 Q N 0.496 120.220 119.800 -0.127 0.000 2.302 226 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 226 Q C 0.309 176.284 176.000 -0.042 0.000 0.936 226 Q CA 0.589 56.340 55.803 -0.086 0.000 0.886 226 Q CB 0.064 28.772 28.738 -0.050 0.000 0.986 226 Q HN 0.720 nan 8.270 nan 0.000 0.487 227 S N 1.383 117.077 115.700 -0.009 0.000 2.601 227 S HA 0.241 4.710 4.470 -0.000 0.000 0.271 227 S C 0.124 174.730 174.600 0.011 0.000 1.305 227 S CA -0.626 57.585 58.200 0.018 0.000 1.022 227 S CB 1.318 64.543 63.200 0.041 0.000 0.940 227 S HN 0.298 nan 8.310 nan 0.000 0.525 228 S N 0.933 116.661 115.700 0.046 0.000 2.638 228 S HA 0.723 5.192 4.470 -0.000 0.000 0.298 228 S C -0.177 174.486 174.600 0.104 0.000 1.111 228 S CA -0.491 57.719 58.200 0.016 0.000 1.027 228 S CB 0.518 63.764 63.200 0.076 0.000 1.064 228 S HN 0.901 nan 8.310 nan 0.000 0.525 229 H N 0.487 119.559 119.070 0.003 0.000 1.452 229 H HA -0.259 4.297 4.556 -0.000 0.000 0.090 229 H C 1.712 177.022 175.328 -0.030 0.000 2.395 229 H CA 1.001 57.047 56.048 -0.004 0.000 1.901 229 H CB -1.603 28.146 29.762 -0.023 0.000 2.257 229 H HN 0.999 nan 8.280 nan 0.000 0.961 230 A N 0.488 123.346 122.820 0.064 0.000 2.024 230 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 230 A C 2.598 180.141 177.584 -0.068 0.000 1.164 230 A CA 2.538 54.492 52.037 -0.140 0.000 0.643 230 A CB -1.379 17.429 19.000 -0.320 0.000 0.806 230 A HN 0.850 nan 8.150 nan 0.000 0.451 231 G N -0.575 108.244 108.800 0.031 0.000 2.450 231 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.220 231 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.220 231 G C 1.633 176.561 174.900 0.047 0.000 1.130 231 G CA 1.268 46.417 45.100 0.082 0.000 0.760 231 G HN 0.817 nan 8.290 nan 0.000 0.557 232 A N 0.589 123.439 122.820 0.050 0.000 1.969 232 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 232 A C 2.341 179.986 177.584 0.102 0.000 1.169 232 A CA 1.056 53.141 52.037 0.080 0.000 0.635 232 A CB -0.244 18.799 19.000 0.072 0.000 0.810 232 A HN 0.410 nan 8.150 nan 0.000 0.445 233 I N -0.677 119.921 120.570 0.046 0.000 2.286 233 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 233 I C 2.318 178.446 176.117 0.018 0.000 1.104 233 I CA 0.827 62.154 61.300 0.045 0.000 1.397 233 I CB -0.323 37.639 38.000 -0.064 0.000 1.072 233 I HN 0.270 nan 8.210 nan 0.000 0.417 234 L N 0.564 121.759 121.223 -0.048 0.000 2.056 234 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 234 L C 2.659 179.479 176.870 -0.084 0.000 1.078 234 L CA 1.479 56.246 54.840 -0.121 0.000 0.749 234 L CB -0.519 41.437 42.059 -0.173 0.000 0.901 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 E N 0.376 120.563 120.200 -0.023 0.000 2.051 235 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 235 E C 2.175 178.752 176.600 -0.037 0.000 0.991 235 E CA 1.338 57.734 56.400 -0.006 0.000 0.799 235 E CB 0.012 29.762 29.700 0.082 0.000 0.748 235 E HN 0.455 nan 8.360 nan 0.000 0.449 236 A N 1.084 123.941 122.820 0.061 0.000 1.898 236 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 236 A C 2.184 179.899 177.584 0.217 0.000 1.181 236 A CA 1.206 53.307 52.037 0.107 0.000 0.620 236 A CB -0.598 18.637 19.000 0.393 0.000 0.819 236 A HN 0.349 nan 8.150 nan 0.000 0.442 237 I N -0.262 120.432 120.570 0.207 0.000 2.208 237 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 237 I C 2.929 179.106 176.117 0.100 0.000 1.097 237 I CA 1.200 62.657 61.300 0.261 0.000 1.363 237 I CB -0.303 37.789 38.000 0.154 0.000 1.051 237 I HN 0.382 nan 8.210 nan 0.000 0.413 238 A N -0.163 122.639 122.820 -0.030 0.000 1.929 238 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 238 A C 2.155 179.640 177.584 -0.164 0.000 1.176 238 A CA 1.806 53.788 52.037 -0.092 0.000 0.628 238 A CB -0.855 18.076 19.000 -0.115 0.000 0.816 238 A HN 0.532 nan 8.150 nan 0.000 0.444 239 H N -1.188 117.660 119.070 -0.369 0.000 2.321 239 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 239 H C 1.198 176.142 175.328 -0.640 0.000 1.087 239 H CA 2.021 57.688 56.048 -0.634 0.000 1.319 239 H CB -0.367 28.663 29.762 -1.220 0.000 1.379 239 H HN 0.459 nan 8.280 nan 0.000 0.501 240 F N 0.029 119.687 119.950 -0.487 0.000 2.797 240 F HA 0.095 4.622 4.527 -0.000 0.000 0.302 240 F C 0.604 175.974 175.800 -0.717 0.000 1.130 240 F CA 0.560 58.135 58.000 -0.708 0.000 1.387 240 F CB 0.083 38.562 39.000 -0.868 0.000 1.107 240 F HN 0.167 nan 8.300 nan 0.000 0.577 241 D N 0.428 120.643 120.400 -0.309 0.000 2.689 241 D HA -0.260 4.380 4.640 -0.000 0.000 0.237 241 D C -0.225 176.015 176.300 -0.100 0.000 1.148 241 D CA 0.396 54.290 54.000 -0.178 0.000 0.656 241 D CB -1.349 39.348 40.800 -0.171 0.000 1.050 241 D HN 0.223 nan 8.370 nan 0.000 0.426 242 F N -0.129 119.869 119.950 0.079 0.000 2.370 242 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 242 F C 1.756 177.607 175.800 0.084 0.000 1.116 242 F CA -0.889 57.160 58.000 0.081 0.000 1.123 242 F CB 0.670 39.726 39.000 0.092 0.000 1.238 242 F HN -0.050 nan 8.300 nan 0.000 0.536 243 L N 1.202 122.615 121.223 0.317 0.000 3.737 243 L HA -0.273 4.067 4.340 -0.000 0.000 0.418 243 L C 0.700 177.669 176.870 0.164 0.000 1.216 243 L CA -0.040 54.922 54.840 0.204 0.000 0.915 243 L CB -2.440 39.747 42.059 0.213 0.000 1.834 243 L HN 0.735 nan 8.230 nan 0.000 0.943 244 S N 0.000 115.781 115.700 0.136 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.251 58.200 0.085 0.000 1.107 244 S CB 0.000 63.235 63.200 0.059 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517