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 1s2o_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 R N -0.573 119.917 120.500 -0.017 0.000 2.922 2 R HA 0.699 5.038 4.340 -0.002 0.000 0.256 2 R C 0.406 176.709 176.300 0.004 0.000 1.138 2 R CA -0.587 55.447 56.100 -0.111 0.000 0.995 2 R CB 1.017 31.095 30.300 -0.369 0.000 1.226 2 R HN 0.507 nan 8.270 nan 0.000 0.481 3 Q N 0.010 119.823 119.800 0.021 0.000 2.187 3 Q HA 0.018 4.357 4.340 -0.002 0.000 0.199 3 Q C 0.089 176.153 176.000 0.107 0.000 0.957 3 Q CA 1.055 56.909 55.803 0.084 0.000 0.857 3 Q CB 0.206 29.011 28.738 0.112 0.000 0.929 3 Q HN 0.212 nan 8.270 nan 0.000 0.453 4 L N -0.221 121.041 121.223 0.065 0.000 2.422 4 L HA 0.484 4.823 4.340 -0.002 0.000 0.264 4 L C -1.935 174.951 176.870 0.026 0.000 0.984 4 L CA -1.070 53.730 54.840 -0.067 0.000 0.819 4 L CB 1.936 43.842 42.059 -0.256 0.000 1.330 4 L HN -0.080 nan 8.230 nan 0.000 0.410 5 L N 5.165 126.354 121.223 -0.058 0.000 2.324 5 L HA 0.594 4.933 4.340 -0.002 0.000 0.274 5 L C -1.673 175.148 176.870 -0.082 0.000 1.012 5 L CA -0.366 54.483 54.840 0.015 0.000 0.859 5 L CB 1.185 43.223 42.059 -0.036 0.000 1.224 5 L HN 0.699 nan 8.230 nan 0.000 0.429 6 L N 6.623 127.843 121.223 -0.004 0.000 2.265 6 L HA 0.601 4.940 4.340 -0.002 0.000 0.289 6 L C -0.897 175.973 176.870 -0.001 0.000 1.033 6 L CA 0.111 54.934 54.840 -0.028 0.000 0.814 6 L CB 0.818 42.883 42.059 0.010 0.000 1.203 6 L HN 0.548 nan 8.230 nan 0.000 0.423 7 I N 4.251 124.804 120.570 -0.028 0.000 2.382 7 I HA 0.429 4.598 4.170 -0.002 0.000 0.286 7 I C -0.260 175.871 176.117 0.023 0.000 1.002 7 I CA -0.278 60.998 61.300 -0.041 0.000 1.135 7 I CB 1.756 39.694 38.000 -0.103 0.000 1.288 7 I HN 0.605 nan 8.210 nan 0.000 0.448 8 S N 4.212 119.966 115.700 0.090 0.000 2.536 8 S HA 0.340 4.809 4.470 -0.002 0.000 0.287 8 S C -0.923 173.770 174.600 0.156 0.000 1.101 8 S CA -0.696 57.618 58.200 0.190 0.000 0.950 8 S CB 1.711 65.196 63.200 0.475 0.000 1.056 8 S HN 0.682 nan 8.310 nan 0.000 0.481 9 D N 2.585 123.070 120.400 0.141 0.000 2.357 9 D HA 0.269 4.908 4.640 -0.002 0.000 0.242 9 D C 1.040 177.418 176.300 0.130 0.000 1.153 9 D CA -0.082 53.986 54.000 0.113 0.000 0.918 9 D CB 0.559 41.425 40.800 0.110 0.000 1.181 9 D HN 0.476 nan 8.370 nan 0.000 0.435 10 L N 0.732 121.994 121.223 0.065 0.000 2.228 10 L HA 0.170 4.509 4.340 -0.002 0.000 0.196 10 L C 0.348 177.277 176.870 0.098 0.000 1.162 10 L CA 0.006 54.859 54.840 0.022 0.000 0.801 10 L CB -0.437 41.564 42.059 -0.096 0.000 0.983 10 L HN 0.432 nan 8.230 nan 0.000 0.471 11 D N 1.533 121.979 120.400 0.077 0.000 2.472 11 D HA 0.001 4.640 4.640 -0.002 0.000 0.248 11 D C 0.207 176.577 176.300 0.116 0.000 1.174 11 D CA 0.434 54.489 54.000 0.092 0.000 0.883 11 D CB 0.087 40.930 40.800 0.071 0.000 1.149 11 D HN 0.249 nan 8.370 nan 0.000 0.488 12 N N 1.112 119.908 118.700 0.160 0.000 2.936 12 N HA -0.185 4.554 4.740 -0.002 0.000 0.236 12 N C 0.404 175.992 175.510 0.129 0.000 0.930 12 N CA 1.399 54.558 53.050 0.182 0.000 0.966 12 N CB -1.020 37.523 38.487 0.094 0.000 1.090 12 N HN 0.444 nan 8.380 nan 0.000 0.592 13 T N -1.538 113.120 114.554 0.175 0.000 3.447 13 T HA 0.075 4.424 4.350 -0.002 0.000 0.218 13 T C 1.155 175.996 174.700 0.235 0.000 0.972 13 T CA 0.392 62.589 62.100 0.161 0.000 1.264 13 T CB 0.241 69.217 68.868 0.179 0.000 1.284 13 T HN 0.317 nan 8.240 nan 0.000 0.361 14 W N 2.690 124.029 121.300 0.064 0.000 2.418 14 W HA 0.199 4.858 4.660 -0.001 0.000 0.292 14 W C -0.185 176.356 176.519 0.037 0.000 1.213 14 W CA 0.812 58.186 57.345 0.047 0.000 1.283 14 W CB -0.055 29.399 29.460 -0.010 0.000 1.119 14 W HN -0.021 nan 8.180 nan 0.000 0.542 15 V N 0.504 120.598 119.914 0.299 0.000 2.547 15 V HA 0.691 4.810 4.120 -0.002 0.000 0.299 15 V C 0.862 177.042 176.094 0.143 0.000 1.040 15 V CA 0.526 62.932 62.300 0.176 0.000 0.913 15 V CB 1.003 32.903 31.823 0.129 0.000 0.992 15 V HN 0.226 nan 8.190 nan 0.000 0.449 16 G N 2.941 111.722 108.800 -0.033 0.000 3.345 16 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.199 16 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.199 16 G C -0.191 174.344 174.900 -0.608 0.000 1.057 16 G CA 0.148 45.083 45.100 -0.275 0.000 0.865 16 G HN 0.634 nan 8.290 nan 0.000 0.449 17 D N 0.807 120.905 120.400 -0.503 0.000 2.446 17 D HA 0.513 5.152 4.640 -0.002 0.000 0.251 17 D C 1.273 177.456 176.300 -0.195 0.000 1.137 17 D CA -0.585 53.205 54.000 -0.349 0.000 0.890 17 D CB 1.708 42.352 40.800 -0.260 0.000 1.071 17 D HN 0.054 nan 8.370 nan 0.000 0.528 18 Q N 2.535 122.240 119.800 -0.158 0.000 2.096 18 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 18 Q C 2.134 178.027 176.000 -0.177 0.000 0.982 18 Q CA 2.853 58.583 55.803 -0.123 0.000 0.850 18 Q CB -0.300 28.386 28.738 -0.087 0.000 0.901 18 Q HN 0.646 nan 8.270 nan 0.000 0.422 19 Q N -0.378 119.294 119.800 -0.214 0.000 2.050 19 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 19 Q C 2.245 177.844 176.000 -0.668 0.000 0.980 19 Q CA 2.210 57.783 55.803 -0.383 0.000 0.840 19 Q CB -1.325 27.272 28.738 -0.235 0.000 0.898 19 Q HN 0.631 nan 8.270 nan 0.000 0.424 20 A N 0.281 122.897 122.820 -0.339 0.000 1.933 20 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 20 A C 2.376 179.828 177.584 -0.220 0.000 1.175 20 A CA 1.513 53.431 52.037 -0.199 0.000 0.628 20 A CB -0.516 18.442 19.000 -0.070 0.000 0.814 20 A HN 0.773 nan 8.150 nan 0.000 0.444 21 L N -0.345 120.748 121.223 -0.218 0.000 2.012 21 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 21 L C 2.422 179.217 176.870 -0.125 0.000 1.073 21 L CA 2.224 56.946 54.840 -0.197 0.000 0.748 21 L CB -0.391 41.618 42.059 -0.083 0.000 0.891 21 L HN 0.508 nan 8.230 nan 0.000 0.431 22 E N -0.982 119.128 120.200 -0.150 0.000 2.077 22 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 22 E C 1.931 178.535 176.600 0.007 0.000 0.989 22 E CA 1.686 58.041 56.400 -0.075 0.000 0.800 22 E CB -0.320 29.307 29.700 -0.121 0.000 0.746 22 E HN 0.719 nan 8.360 nan 0.000 0.452 23 H N 0.194 119.257 119.070 -0.011 0.000 2.353 23 H HA -0.133 4.426 4.556 0.004 0.000 0.300 23 H C 2.258 177.589 175.328 0.005 0.000 1.090 23 H CA 0.897 56.942 56.048 -0.005 0.000 1.327 23 H CB 0.027 29.768 29.762 -0.035 0.000 1.383 23 H HN 0.061 nan 8.280 nan 0.000 0.508 24 L N 1.161 122.413 121.223 0.048 0.000 2.017 24 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 24 L C 2.072 178.987 176.870 0.074 0.000 1.073 24 L CA 1.648 56.468 54.840 -0.034 0.000 0.745 24 L CB -0.450 41.419 42.059 -0.318 0.000 0.894 24 L HN 0.236 nan 8.230 nan 0.000 0.432 25 Q N -0.757 119.096 119.800 0.089 0.000 2.167 25 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 25 Q C 2.115 178.223 176.000 0.180 0.000 0.970 25 Q CA 1.605 57.529 55.803 0.203 0.000 0.855 25 Q CB -0.143 28.743 28.738 0.247 0.000 0.911 25 Q HN 0.697 nan 8.270 nan 0.000 0.438 26 E N 0.157 120.452 120.200 0.158 0.000 2.072 26 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 26 E C 1.787 178.472 176.600 0.143 0.000 0.985 26 E CA 0.779 57.263 56.400 0.140 0.000 0.801 26 E CB -0.099 29.686 29.700 0.141 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 Y N 1.277 121.611 120.300 0.057 0.000 2.114 27 Y HA -0.192 4.355 4.550 -0.005 0.000 0.284 27 Y C 1.949 177.883 175.900 0.056 0.000 1.143 27 Y CA 1.759 59.882 58.100 0.037 0.000 1.135 27 Y CB -0.316 38.146 38.460 0.003 0.000 0.980 27 Y HN 0.019 nan 8.280 nan 0.000 0.499 28 L N -0.389 120.841 121.223 0.012 0.000 2.141 28 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 28 L C 2.683 179.650 176.870 0.161 0.000 1.094 28 L CA 1.147 55.985 54.840 -0.003 0.000 0.763 28 L CB -1.197 40.934 42.059 0.121 0.000 0.908 28 L HN 0.438 nan 8.230 nan 0.000 0.437 29 G N -0.542 108.337 108.800 0.131 0.000 2.448 29 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 29 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 29 G C 1.035 175.956 174.900 0.035 0.000 1.127 29 G CA 0.686 45.848 45.100 0.104 0.000 0.766 29 G HN 0.312 nan 8.290 nan 0.000 0.552 30 D N -0.097 120.290 120.400 -0.021 0.000 2.349 30 D HA 0.086 4.725 4.640 -0.002 0.000 0.224 30 D C 1.544 177.805 176.300 -0.065 0.000 1.029 30 D CA 0.297 54.269 54.000 -0.047 0.000 0.879 30 D CB 0.239 41.002 40.800 -0.062 0.000 0.906 30 D HN 0.328 nan 8.370 nan 0.000 0.528 31 R N -0.411 120.064 120.500 -0.042 0.000 2.637 31 R HA 0.216 4.555 4.340 -0.002 0.000 0.446 31 R C 1.267 177.632 176.300 0.109 0.000 1.024 31 R CA -0.334 55.765 56.100 -0.002 0.000 1.080 31 R CB 0.645 30.900 30.300 -0.075 0.000 1.421 31 R HN -0.210 nan 8.270 nan 0.000 0.593 32 R N 1.217 121.728 120.500 0.018 0.000 2.117 32 R HA -0.080 4.258 4.340 -0.002 0.000 0.243 32 R C 1.783 177.812 176.300 -0.452 0.000 1.143 32 R CA 2.097 58.067 56.100 -0.217 0.000 0.968 32 R CB -0.708 29.494 30.300 -0.163 0.000 0.863 32 R HN 0.364 nan 8.270 nan 0.000 0.444 33 G N -0.837 107.810 108.800 -0.255 0.000 2.744 33 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.211 33 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.211 33 G C 0.755 175.497 174.900 -0.264 0.000 1.143 33 G CA 0.196 45.131 45.100 -0.274 0.000 0.788 33 G HN 0.303 nan 8.290 nan 0.000 0.534 34 N N -0.054 118.550 118.700 -0.160 0.000 2.336 34 N HA 0.164 4.903 4.740 -0.002 0.000 0.189 34 N C -0.336 175.195 175.510 0.036 0.000 1.113 34 N CA 0.118 53.146 53.050 -0.037 0.000 0.858 34 N CB 0.277 38.808 38.487 0.073 0.000 0.970 34 N HN 0.511 nan 8.380 nan 0.000 0.471 35 F N -2.056 117.779 119.950 -0.192 0.000 2.654 35 F HA 0.488 5.011 4.527 -0.008 0.000 0.308 35 F C -1.341 174.329 175.800 -0.218 0.000 1.108 35 F CA -1.721 56.172 58.000 -0.177 0.000 0.957 35 F CB 0.506 39.446 39.000 -0.100 0.000 1.309 35 F HN -0.264 nan 8.300 nan 0.000 0.446 36 Y N 2.151 122.455 120.300 0.006 0.000 2.323 36 Y HA 0.634 5.181 4.550 -0.005 0.000 0.331 36 Y C -0.579 175.368 175.900 0.078 0.000 1.092 36 Y CA -0.908 57.156 58.100 -0.061 0.000 1.150 36 Y CB 1.922 40.365 38.460 -0.027 0.000 1.200 36 Y HN 0.705 nan 8.280 nan 0.000 0.472 37 L N 3.558 124.866 121.223 0.142 0.000 2.362 37 L HA 0.880 5.219 4.340 -0.002 0.000 0.275 37 L C -1.093 175.655 176.870 -0.203 0.000 0.998 37 L CA -0.625 54.229 54.840 0.023 0.000 0.820 37 L CB 1.340 43.390 42.059 -0.015 0.000 1.270 37 L HN 0.613 nan 8.230 nan 0.000 0.415 38 A N 4.007 126.682 122.820 -0.241 0.000 2.374 38 A HA 0.690 5.009 4.320 -0.002 0.000 0.305 38 A C -1.857 175.549 177.584 -0.298 0.000 1.053 38 A CA -0.392 51.485 52.037 -0.266 0.000 0.726 38 A CB 0.721 19.648 19.000 -0.122 0.000 1.229 38 A HN 0.534 nan 8.150 nan 0.000 0.431 39 Y N 0.990 121.096 120.300 -0.323 0.000 2.326 39 Y HA 0.552 5.128 4.550 0.044 0.000 0.337 39 Y C 0.665 176.507 175.900 -0.097 0.000 1.023 39 Y CA -1.029 56.891 58.100 -0.300 0.000 1.143 39 Y CB 1.690 39.875 38.460 -0.458 0.000 1.183 39 Y HN 0.778 nan 8.280 nan 0.000 0.485 40 A N 3.052 125.933 122.820 0.103 0.000 2.277 40 A HA 0.612 4.931 4.320 -0.002 0.000 0.318 40 A C -0.095 177.543 177.584 0.090 0.000 1.339 40 A CA -0.466 51.613 52.037 0.070 0.000 0.875 40 A CB 0.579 19.581 19.000 0.004 0.000 1.158 40 A HN 0.635 nan 8.150 nan 0.000 0.514 41 T N 0.700 115.329 114.554 0.126 0.000 2.906 41 T HA 0.545 4.894 4.350 -0.002 0.000 0.295 41 T C 1.196 175.968 174.700 0.119 0.000 1.061 41 T CA 0.343 62.515 62.100 0.119 0.000 1.000 41 T CB 1.471 70.424 68.868 0.142 0.000 1.103 41 T HN 0.796 nan 8.240 nan 0.000 0.486 42 G N 2.011 110.871 108.800 0.099 0.000 2.650 42 G HA2 0.082 4.041 3.960 -0.002 0.000 0.214 42 G HA3 0.082 4.041 3.960 -0.002 0.000 0.214 42 G C 0.664 175.628 174.900 0.107 0.000 1.136 42 G CA 0.028 45.185 45.100 0.096 0.000 0.789 42 G HN 0.663 nan 8.290 nan 0.000 0.536 43 R N 0.962 121.531 120.500 0.115 0.000 2.694 43 R HA 0.342 4.681 4.340 -0.002 0.000 0.268 43 R C 0.867 177.254 176.300 0.145 0.000 1.061 43 R CA 0.115 56.285 56.100 0.117 0.000 1.133 43 R CB 0.627 30.993 30.300 0.109 0.000 1.020 43 R HN 0.289 nan 8.270 nan 0.000 0.475 44 S N 0.838 116.617 115.700 0.131 0.000 2.600 44 S HA -0.061 4.408 4.470 -0.002 0.000 0.265 44 S C 0.940 175.639 174.600 0.164 0.000 1.325 44 S CA -0.593 57.702 58.200 0.157 0.000 1.002 44 S CB 0.431 63.708 63.200 0.128 0.000 0.921 44 S HN 0.658 nan 8.310 nan 0.000 0.554 45 Y N 1.323 121.610 120.300 -0.022 0.000 2.165 45 Y HA -0.229 4.327 4.550 0.010 0.000 0.286 45 Y C 2.613 178.325 175.900 -0.313 0.000 1.155 45 Y CA 2.429 60.368 58.100 -0.268 0.000 1.164 45 Y CB -0.983 37.113 38.460 -0.606 0.000 0.978 45 Y HN 0.994 nan 8.280 nan 0.000 0.513 46 H N -1.067 117.844 119.070 -0.265 0.000 2.353 46 H HA -0.140 4.427 4.556 0.018 0.000 0.300 46 H C 2.401 177.591 175.328 -0.231 0.000 1.090 46 H CA 1.757 57.609 56.048 -0.326 0.000 1.327 46 H CB -0.342 29.310 29.762 -0.183 0.000 1.383 46 H HN 0.424 nan 8.280 nan 0.000 0.508 47 S N -0.114 115.608 115.700 0.036 0.000 2.383 47 S HA -0.078 4.391 4.470 -0.002 0.000 0.227 47 S C 2.400 176.973 174.600 -0.044 0.000 1.026 47 S CA 1.115 59.333 58.200 0.030 0.000 0.981 47 S CB -0.428 62.817 63.200 0.076 0.000 0.818 47 S HN 0.579 nan 8.310 nan 0.000 0.472 48 A N 2.027 124.820 122.820 -0.045 0.000 1.933 48 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 48 A C 2.251 179.783 177.584 -0.087 0.000 1.175 48 A CA 1.010 53.069 52.037 0.038 0.000 0.628 48 A CB -0.505 18.632 19.000 0.229 0.000 0.814 48 A HN 0.431 nan 8.150 nan 0.000 0.444 49 R N 0.048 120.292 120.500 -0.427 0.000 2.115 49 R HA -0.077 4.262 4.340 -0.002 0.000 0.230 49 R C 1.839 177.971 176.300 -0.279 0.000 1.111 49 R CA 1.431 57.242 56.100 -0.480 0.000 0.976 49 R CB -0.579 29.248 30.300 -0.789 0.000 0.870 49 R HN 0.746 nan 8.270 nan 0.000 0.445 50 E N 0.526 120.562 120.200 -0.272 0.000 2.072 50 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 50 E C 1.918 178.476 176.600 -0.070 0.000 0.985 50 E CA 0.758 57.060 56.400 -0.163 0.000 0.801 50 E CB -0.173 29.463 29.700 -0.107 0.000 0.750 50 E HN 0.030 nan 8.360 nan 0.000 0.452 51 L N 1.527 122.727 121.223 -0.038 0.000 2.083 51 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 51 L C 2.435 179.311 176.870 0.010 0.000 1.083 51 L CA 1.770 56.608 54.840 -0.004 0.000 0.752 51 L CB -0.419 41.646 42.059 0.009 0.000 0.899 51 L HN 0.082 nan 8.230 nan 0.000 0.433 52 Q N -0.508 119.313 119.800 0.035 0.000 2.084 52 Q HA -0.306 4.033 4.340 -0.002 0.000 0.202 52 Q C 2.214 178.240 176.000 0.043 0.000 0.978 52 Q CA 2.100 57.951 55.803 0.081 0.000 0.844 52 Q CB -0.098 28.759 28.738 0.197 0.000 0.898 52 Q HN 0.427 nan 8.270 nan 0.000 0.426 53 K N 0.523 120.923 120.400 -0.000 0.000 2.097 53 K HA -0.182 4.136 4.320 -0.002 0.000 0.205 53 K C 2.028 178.630 176.600 0.002 0.000 1.050 53 K CA 1.751 58.033 56.287 -0.008 0.000 0.938 53 K CB -0.204 32.271 32.500 -0.041 0.000 0.718 53 K HN 0.326 nan 8.250 nan 0.000 0.442 54 Q N -0.018 119.781 119.800 -0.001 0.000 2.061 54 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 54 Q C 1.461 177.469 176.000 0.013 0.000 0.984 54 Q CA 2.165 57.971 55.803 0.004 0.000 0.846 54 Q CB 0.158 28.897 28.738 0.003 0.000 0.902 54 Q HN 0.316 nan 8.270 nan 0.000 0.421 55 V N -4.547 115.382 119.914 0.024 0.000 3.528 55 V HA 0.475 4.594 4.120 -0.002 0.000 0.294 55 V C 0.663 176.792 176.094 0.057 0.000 1.404 55 V CA 0.364 62.685 62.300 0.036 0.000 1.065 55 V CB 0.223 32.072 31.823 0.044 0.000 0.904 55 V HN 0.382 nan 8.190 nan 0.000 0.435 56 G N 1.564 110.400 108.800 0.059 0.000 2.289 56 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.280 56 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.280 56 G C -0.165 174.810 174.900 0.123 0.000 1.089 56 G CA 0.356 45.503 45.100 0.080 0.000 0.939 56 G HN 0.620 nan 8.290 nan 0.000 0.499 57 L N 0.370 121.666 121.223 0.121 0.000 2.490 57 L HA 0.270 4.609 4.340 -0.002 0.000 0.274 57 L C 1.839 178.832 176.870 0.205 0.000 1.201 57 L CA -0.055 54.873 54.840 0.146 0.000 0.869 57 L CB 0.514 42.564 42.059 -0.015 0.000 1.123 57 L HN 0.579 nan 8.230 nan 0.000 0.484 58 M N 0.972 120.736 119.600 0.272 0.000 2.245 58 M HA 0.236 4.715 4.480 -0.002 0.000 0.330 58 M C -0.015 176.366 176.300 0.135 0.000 1.098 58 M CA -0.319 55.109 55.300 0.212 0.000 1.172 58 M CB 0.437 33.195 32.600 0.263 0.000 1.467 58 M HN 0.356 nan 8.290 nan 0.000 0.454 59 E N 3.948 124.196 120.200 0.080 0.000 2.351 59 E HA 0.291 4.640 4.350 -0.002 0.000 0.266 59 E C -2.376 174.117 176.600 -0.178 0.000 1.031 59 E CA -1.175 55.241 56.400 0.027 0.000 0.911 59 E CB 0.431 30.170 29.700 0.065 0.000 0.986 59 E HN 0.426 nan 8.360 nan 0.000 0.446 60 P HA 0.234 nan 4.420 nan 0.000 0.284 60 P C -0.468 176.601 177.300 -0.385 0.000 1.287 60 P CA -0.332 62.359 63.100 -0.681 0.000 0.824 60 P CB 1.119 31.938 31.700 -1.468 0.000 1.180 61 D N -1.400 118.823 120.400 -0.297 0.000 2.271 61 D HA 0.025 4.664 4.640 -0.002 0.000 0.206 61 D C -0.037 176.035 176.300 -0.379 0.000 0.967 61 D CA 1.584 55.460 54.000 -0.206 0.000 0.867 61 D CB 0.177 41.002 40.800 0.043 0.000 0.960 61 D HN 0.376 nan 8.370 nan 0.000 0.509 62 Y N -1.536 118.646 120.300 -0.197 0.000 2.562 62 Y HA 0.322 4.869 4.550 -0.005 0.000 0.345 62 Y C -1.203 174.566 175.900 -0.217 0.000 1.045 62 Y CA -1.196 56.854 58.100 -0.083 0.000 1.028 62 Y CB 1.466 39.879 38.460 -0.077 0.000 1.297 62 Y HN -0.243 nan 8.280 nan 0.000 0.463 63 W N 3.652 125.047 121.300 0.157 0.000 2.475 63 W HA 0.624 5.239 4.660 -0.077 0.000 0.320 63 W C -1.676 174.905 176.519 0.102 0.000 1.022 63 W CA -0.542 56.890 57.345 0.144 0.000 1.240 63 W CB 1.149 30.718 29.460 0.181 0.000 1.328 63 W HN 0.098 nan 8.180 nan 0.000 0.439 64 L N 4.414 125.781 121.223 0.240 0.000 2.272 64 L HA 0.503 4.841 4.340 -0.002 0.000 0.284 64 L C 0.704 177.675 176.870 0.170 0.000 1.045 64 L CA -0.376 54.520 54.840 0.093 0.000 0.842 64 L CB 0.198 42.234 42.059 -0.038 0.000 1.224 64 L HN 0.459 nan 8.230 nan 0.000 0.430 65 T N -0.098 114.578 114.554 0.202 0.000 2.940 65 T HA 0.780 5.129 4.350 -0.002 0.000 0.288 65 T C 0.446 175.259 174.700 0.188 0.000 1.045 65 T CA -0.443 61.794 62.100 0.229 0.000 1.018 65 T CB 1.765 70.819 68.868 0.309 0.000 1.151 65 T HN 0.964 nan 8.240 nan 0.000 0.529 66 A N 0.348 123.275 122.820 0.177 0.000 2.362 66 A HA 0.062 4.381 4.320 -0.002 0.000 0.290 66 A C 0.910 178.572 177.584 0.130 0.000 1.441 66 A CA 0.293 52.421 52.037 0.152 0.000 0.743 66 A CB -2.609 16.495 19.000 0.173 0.000 1.125 66 A HN 2.311 nan 8.150 nan 0.000 0.378 67 V N -2.465 117.516 119.914 0.112 0.000 5.487 67 V HA -0.150 3.969 4.120 -0.002 0.000 0.302 67 V C 2.411 178.570 176.094 0.109 0.000 0.511 67 V CA 2.004 64.362 62.300 0.096 0.000 0.684 67 V CB -2.412 29.462 31.823 0.086 0.000 0.458 67 V HN 2.766 nan 8.190 nan 0.000 1.195 68 G N 0.140 109.013 108.800 0.121 0.000 2.168 68 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.263 68 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.263 68 G C 0.933 176.009 174.900 0.293 0.000 0.977 68 G CA 1.147 46.348 45.100 0.168 0.000 0.659 68 G HN 1.999 nan 8.290 nan 0.000 0.533 69 S N -1.039 114.771 115.700 0.184 0.000 2.461 69 S HA 0.290 4.759 4.470 -0.002 0.000 0.228 69 S C 0.596 175.244 174.600 0.080 0.000 1.005 69 S CA 1.168 59.437 58.200 0.116 0.000 0.942 69 S CB 0.392 63.676 63.200 0.139 0.000 0.776 69 S HN 0.639 nan 8.310 nan 0.000 0.514 70 E N 0.162 120.446 120.200 0.140 0.000 2.278 70 E HA 0.517 4.866 4.350 -0.002 0.000 0.272 70 E C -1.553 175.025 176.600 -0.036 0.000 0.890 70 E CA -0.409 55.994 56.400 0.004 0.000 0.770 70 E CB 2.125 31.880 29.700 0.091 0.000 1.212 70 E HN 0.263 nan 8.360 nan 0.000 0.415 71 I N 3.141 123.598 120.570 -0.189 0.000 2.378 71 I HA 0.374 4.543 4.170 -0.002 0.000 0.291 71 I C -1.081 174.863 176.117 -0.288 0.000 0.992 71 I CA -0.707 60.503 61.300 -0.149 0.000 1.154 71 I CB 0.773 38.644 38.000 -0.216 0.000 1.315 71 I HN 0.441 nan 8.210 nan 0.000 0.448 72 Y N 4.187 124.433 120.300 -0.092 0.000 2.485 72 Y HA 0.489 5.046 4.550 0.011 0.000 0.345 72 Y C 0.005 175.877 175.900 -0.046 0.000 0.998 72 Y CA -0.718 57.216 58.100 -0.277 0.000 1.059 72 Y CB 1.659 39.620 38.460 -0.832 0.000 1.234 72 Y HN 0.592 nan 8.280 nan 0.000 0.461 73 H N -0.868 118.246 119.070 0.074 0.000 2.864 73 H HA 0.533 5.088 4.556 -0.001 0.000 0.354 73 H C -2.562 172.788 175.328 0.036 0.000 1.208 73 H CA -2.962 52.999 56.048 -0.145 0.000 1.191 73 H CB 0.673 30.154 29.762 -0.468 0.000 1.889 73 H HN 0.201 nan 8.280 nan 0.000 0.574 74 P HA -0.160 nan 4.420 nan 0.000 0.218 74 P C 0.397 177.816 177.300 0.198 0.000 1.146 74 P CA 1.435 64.655 63.100 0.199 0.000 0.820 74 P CB 0.257 32.032 31.700 0.125 0.000 0.778 75 E N -0.900 119.516 120.200 0.360 0.000 2.465 75 E HA 0.376 4.725 4.350 -0.002 0.000 0.195 75 E C 1.097 177.768 176.600 0.119 0.000 1.028 75 E CA 0.159 56.709 56.400 0.251 0.000 0.899 75 E CB 0.245 30.105 29.700 0.268 0.000 1.032 75 E HN 0.171 nan 8.360 nan 0.000 0.468 76 G N 0.605 109.300 108.800 -0.175 0.000 2.359 76 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.303 76 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.303 76 G C -1.594 172.997 174.900 -0.515 0.000 1.293 76 G CA -0.897 44.080 45.100 -0.206 0.000 0.964 76 G HN 0.081 nan 8.290 nan 0.000 0.531 77 L N 1.216 122.238 121.223 -0.334 0.000 2.416 77 L HA 0.461 4.800 4.340 -0.002 0.000 0.272 77 L C 0.639 177.306 176.870 -0.338 0.000 1.161 77 L CA -0.374 54.129 54.840 -0.561 0.000 0.845 77 L CB 0.958 42.750 42.059 -0.446 0.000 1.119 77 L HN 0.624 nan 8.230 nan 0.000 0.464 78 D N 3.135 123.373 120.400 -0.271 0.000 2.358 78 D HA -0.043 4.596 4.640 -0.002 0.000 0.258 78 D C 0.409 176.649 176.300 -0.101 0.000 1.223 78 D CA -0.109 53.862 54.000 -0.049 0.000 0.886 78 D CB 1.516 42.353 40.800 0.062 0.000 1.120 78 D HN 0.705 nan 8.370 nan 0.000 0.482 79 Q N 3.043 122.801 119.800 -0.071 0.000 2.245 79 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 79 Q C 1.362 177.388 176.000 0.043 0.000 0.955 79 Q CA 1.496 57.282 55.803 -0.028 0.000 0.870 79 Q CB -0.005 28.747 28.738 0.023 0.000 0.945 79 Q HN 0.690 nan 8.270 nan 0.000 0.461 80 H N -1.926 117.117 119.070 -0.046 0.000 2.357 80 H HA -0.136 4.419 4.556 -0.001 0.000 0.301 80 H C 1.514 176.716 175.328 -0.210 0.000 1.082 80 H CA 0.875 56.888 56.048 -0.058 0.000 1.342 80 H CB -0.150 29.642 29.762 0.049 0.000 1.389 80 H HN 0.429 nan 8.280 nan 0.000 0.511 81 W N 1.917 122.911 121.300 -0.509 0.000 2.381 81 W HA -0.167 4.492 4.660 -0.001 0.000 0.301 81 W C 2.371 178.554 176.519 -0.559 0.000 1.205 81 W CA 1.167 58.031 57.345 -0.802 0.000 1.285 81 W CB -0.064 28.838 29.460 -0.930 0.000 1.133 81 W HN 0.182 nan 8.180 nan 0.000 0.521 82 A N 0.902 123.406 122.820 -0.528 0.000 1.908 82 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 82 A C 1.629 178.934 177.584 -0.464 0.000 1.181 82 A CA 2.191 53.745 52.037 -0.804 0.000 0.627 82 A CB -1.111 17.613 19.000 -0.461 0.000 0.818 82 A HN 0.248 nan 8.150 nan 0.000 0.445 83 D N -1.794 118.486 120.400 -0.201 0.000 2.144 83 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 83 D C 1.664 177.874 176.300 -0.150 0.000 0.984 83 D CA 1.463 55.411 54.000 -0.085 0.000 0.834 83 D CB -0.446 40.346 40.800 -0.013 0.000 0.955 83 D HN 0.604 nan 8.370 nan 0.000 0.465 84 Y N 1.433 121.493 120.300 -0.400 0.000 2.181 84 Y HA -0.122 4.426 4.550 -0.003 0.000 0.288 84 Y C 2.127 177.700 175.900 -0.546 0.000 1.146 84 Y CA 1.282 59.113 58.100 -0.448 0.000 1.164 84 Y CB -0.356 37.772 38.460 -0.554 0.000 0.982 84 Y HN -0.089 nan 8.280 nan 0.000 0.515 85 L N -1.085 119.650 121.223 -0.814 0.000 2.291 85 L HA -0.143 4.196 4.340 -0.002 0.000 0.214 85 L C 2.254 178.898 176.870 -0.377 0.000 1.120 85 L CA 1.151 55.477 54.840 -0.857 0.000 0.799 85 L CB -0.528 40.763 42.059 -1.279 0.000 0.925 85 L HN 0.113 nan 8.230 nan 0.000 0.446 86 S N -0.942 114.689 115.700 -0.115 0.000 2.489 86 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 86 S C 0.855 175.516 174.600 0.101 0.000 0.995 86 S CA 0.161 58.499 58.200 0.230 0.000 0.934 86 S CB -0.234 63.139 63.200 0.290 0.000 0.771 86 S HN 0.368 nan 8.310 nan 0.000 0.522 87 E N 1.779 121.927 120.200 -0.086 0.000 2.491 87 E HA -0.112 4.237 4.350 -0.002 0.000 0.250 87 E C -0.231 176.336 176.600 -0.056 0.000 1.061 87 E CA 0.151 56.445 56.400 -0.177 0.000 0.942 87 E CB -0.148 29.404 29.700 -0.247 0.000 0.957 87 E HN 0.339 nan 8.360 nan 0.000 0.480 88 H N 1.488 120.588 119.070 0.050 0.000 3.211 88 H HA -0.235 4.320 4.556 -0.002 0.000 0.240 88 H C -0.647 174.763 175.328 0.137 0.000 1.148 88 H CA 1.233 57.316 56.048 0.058 0.000 1.160 88 H CB -1.748 28.028 29.762 0.022 0.000 1.232 88 H HN 0.631 nan 8.280 nan 0.000 0.321 89 W N 1.966 123.287 121.300 0.035 0.000 2.316 89 W HA 0.398 5.058 4.660 -0.000 0.000 0.311 89 W C -0.554 175.967 176.519 0.003 0.000 1.217 89 W CA -0.347 57.013 57.345 0.025 0.000 1.199 89 W CB 0.775 30.266 29.460 0.051 0.000 1.202 89 W HN 0.123 nan 8.180 nan 0.000 0.528 90 Q N 5.740 125.171 119.800 -0.614 0.000 2.932 90 Q HA 0.106 4.445 4.340 -0.002 0.000 0.248 90 Q C 1.182 176.678 176.000 -0.840 0.000 0.982 90 Q CA -0.322 55.153 55.803 -0.547 0.000 0.730 90 Q CB 1.844 30.407 28.738 -0.293 0.000 1.249 90 Q HN 0.594 nan 8.270 nan 0.000 0.476 91 R N 1.224 121.159 120.500 -0.942 0.000 2.081 91 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 91 R C 0.579 176.670 176.300 -0.348 0.000 1.131 91 R CA 1.898 57.588 56.100 -0.684 0.000 0.960 91 R CB 0.377 30.488 30.300 -0.314 0.000 0.856 91 R HN 0.523 nan 8.270 nan 0.000 0.436 92 D N 0.558 120.804 120.400 -0.257 0.000 2.104 92 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 92 D C 1.830 178.048 176.300 -0.136 0.000 0.994 92 D CA 1.232 55.138 54.000 -0.156 0.000 0.830 92 D CB -0.242 40.485 40.800 -0.123 0.000 0.959 92 D HN 0.312 nan 8.370 nan 0.000 0.452 93 I N 0.274 120.746 120.570 -0.163 0.000 2.315 93 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 93 I C 2.099 178.145 176.117 -0.118 0.000 1.117 93 I CA 0.633 61.859 61.300 -0.123 0.000 1.404 93 I CB 0.133 38.061 38.000 -0.119 0.000 1.071 93 I HN -0.051 nan 8.210 nan 0.000 0.419 94 L N 0.114 121.224 121.223 -0.188 0.000 2.046 94 L HA -0.256 4.083 4.340 -0.002 0.000 0.208 94 L C 2.623 179.468 176.870 -0.041 0.000 1.077 94 L CA 1.541 56.292 54.840 -0.148 0.000 0.747 94 L CB -0.732 41.158 42.059 -0.281 0.000 0.896 94 L HN 0.382 nan 8.230 nan 0.000 0.432 95 Q N 0.158 119.938 119.800 -0.033 0.000 2.084 95 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 95 Q C 2.280 178.330 176.000 0.083 0.000 0.978 95 Q CA 1.795 57.647 55.803 0.082 0.000 0.844 95 Q CB -0.069 28.689 28.738 0.034 0.000 0.898 95 Q HN 0.510 nan 8.270 nan 0.000 0.426 96 A N 0.807 123.637 122.820 0.016 0.000 1.908 96 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 96 A C 1.982 179.580 177.584 0.023 0.000 1.181 96 A CA 1.415 53.460 52.037 0.013 0.000 0.627 96 A CB -0.625 18.364 19.000 -0.018 0.000 0.818 96 A HN 0.487 nan 8.150 nan 0.000 0.445 97 I N -0.571 120.010 120.570 0.019 0.000 2.233 97 I HA -0.220 3.949 4.170 -0.002 0.000 0.243 97 I C 2.959 179.147 176.117 0.119 0.000 1.093 97 I CA 0.995 62.322 61.300 0.045 0.000 1.380 97 I CB -0.323 37.699 38.000 0.037 0.000 1.067 97 I HN 0.346 nan 8.210 nan 0.000 0.413 98 A N 0.335 123.193 122.820 0.063 0.000 1.933 98 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 98 A C 1.878 179.423 177.584 -0.065 0.000 1.175 98 A CA 1.858 53.852 52.037 -0.071 0.000 0.628 98 A CB -0.546 18.262 19.000 -0.319 0.000 0.814 98 A HN 0.334 nan 8.150 nan 0.000 0.444 99 D N -0.112 120.325 120.400 0.062 0.000 2.218 99 D HA -0.085 4.554 4.640 -0.002 0.000 0.204 99 D C 1.960 178.303 176.300 0.071 0.000 0.976 99 D CA 1.293 55.363 54.000 0.118 0.000 0.853 99 D CB -0.603 40.276 40.800 0.133 0.000 0.939 99 D HN 0.460 nan 8.370 nan 0.000 0.481 100 G N -0.443 108.385 108.800 0.046 0.000 2.498 100 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.219 100 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.219 100 G C 0.331 175.155 174.900 -0.127 0.000 1.119 100 G CA -0.177 44.891 45.100 -0.055 0.000 0.766 100 G HN 0.160 nan 8.290 nan 0.000 0.552 101 F N 1.072 120.959 119.950 -0.106 0.000 2.438 101 F HA 0.444 4.971 4.527 -0.001 0.000 0.360 101 F C 1.689 177.446 175.800 -0.072 0.000 1.118 101 F CA 0.139 58.076 58.000 -0.106 0.000 1.164 101 F CB 0.920 39.823 39.000 -0.163 0.000 1.131 101 F HN 0.240 nan 8.300 nan 0.000 0.527 102 E N 2.847 123.078 120.200 0.052 0.000 2.160 102 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 102 E C 2.089 178.735 176.600 0.077 0.000 0.991 102 E CA 1.319 57.748 56.400 0.048 0.000 0.810 102 E CB -0.609 29.099 29.700 0.012 0.000 0.742 102 E HN 0.718 nan 8.360 nan 0.000 0.466 103 A N -0.497 122.384 122.820 0.101 0.000 2.168 103 A HA 0.380 4.699 4.320 -0.002 0.000 0.215 103 A C 1.177 178.810 177.584 0.082 0.000 1.152 103 A CA 0.232 52.320 52.037 0.085 0.000 0.716 103 A CB -0.072 18.973 19.000 0.076 0.000 0.794 103 A HN 0.422 nan 8.150 nan 0.000 0.465 104 L N 0.250 121.521 121.223 0.079 0.000 2.295 104 L HA 0.571 4.910 4.340 -0.002 0.000 0.285 104 L C 0.267 177.246 176.870 0.182 0.000 1.035 104 L CA -0.502 54.377 54.840 0.065 0.000 0.806 104 L CB 1.597 43.539 42.059 -0.195 0.000 1.214 104 L HN 0.153 nan 8.230 nan 0.000 0.426 105 K N 3.853 124.419 120.400 0.278 0.000 2.345 105 K HA 0.693 5.011 4.320 -0.002 0.000 0.255 105 K C -2.908 173.865 176.600 0.289 0.000 0.934 105 K CA -1.794 54.654 56.287 0.268 0.000 0.801 105 K CB 1.313 33.935 32.500 0.203 0.000 1.137 105 K HN 0.267 nan 8.250 nan 0.000 0.424 106 P HA 0.050 nan 4.420 nan 0.000 0.265 106 P C -0.370 176.851 177.300 -0.132 0.000 1.193 106 P CA -0.091 62.923 63.100 -0.142 0.000 0.765 106 P CB 0.611 32.234 31.700 -0.128 0.000 0.823 107 Q N 0.812 120.434 119.800 -0.295 0.000 2.407 107 Q HA 0.204 4.543 4.340 -0.002 0.000 0.214 107 Q C 0.677 176.605 176.000 -0.120 0.000 1.043 107 Q CA -0.324 55.322 55.803 -0.262 0.000 0.983 107 Q CB 0.327 28.830 28.738 -0.391 0.000 1.211 107 Q HN 0.425 nan 8.270 nan 0.000 0.564 108 S N 0.386 116.061 115.700 -0.042 0.000 2.559 108 S HA -0.017 4.452 4.470 -0.002 0.000 0.282 108 S C -1.762 172.800 174.600 -0.063 0.000 1.336 108 S CA -1.004 57.176 58.200 -0.033 0.000 1.037 108 S CB 0.271 63.464 63.200 -0.011 0.000 0.853 108 S HN 0.331 nan 8.310 nan 0.000 0.523 109 P HA -0.060 nan 4.420 nan 0.000 0.219 109 P C 1.137 178.401 177.300 -0.061 0.000 1.146 109 P CA 1.034 64.096 63.100 -0.062 0.000 0.808 109 P CB -0.004 31.663 31.700 -0.054 0.000 0.779 110 L N -0.722 120.458 121.223 -0.072 0.000 2.265 110 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 110 L C 1.759 178.606 176.870 -0.038 0.000 1.117 110 L CA 1.170 55.958 54.840 -0.087 0.000 0.782 110 L CB -0.608 41.368 42.059 -0.138 0.000 0.914 110 L HN -0.010 nan 8.230 nan 0.000 0.441 111 E N -0.641 119.538 120.200 -0.035 0.000 2.474 111 E HA 0.098 4.447 4.350 -0.002 0.000 0.195 111 E C 0.196 176.786 176.600 -0.017 0.000 1.039 111 E CA 0.162 56.552 56.400 -0.016 0.000 0.881 111 E CB 0.331 30.008 29.700 -0.039 0.000 0.970 111 E HN 0.411 nan 8.360 nan 0.000 0.486 112 Q N 1.291 121.076 119.800 -0.026 0.000 2.266 112 Q HA 0.421 4.760 4.340 -0.002 0.000 0.261 112 Q C -0.020 175.993 176.000 0.021 0.000 0.985 112 Q CA -0.598 55.191 55.803 -0.023 0.000 0.873 112 Q CB 1.856 30.555 28.738 -0.065 0.000 1.306 112 Q HN 0.103 nan 8.270 nan 0.000 0.447 113 N N -1.052 117.671 118.700 0.038 0.000 2.825 113 N HA 0.376 5.114 4.740 -0.002 0.000 0.253 113 N C -2.733 172.739 175.510 -0.065 0.000 1.426 113 N CA -1.503 51.575 53.050 0.048 0.000 0.851 113 N CB 0.914 39.513 38.487 0.187 0.000 1.470 113 N HN -0.044 nan 8.380 nan 0.000 0.517 114 P HA -0.081 nan 4.420 nan 0.000 0.219 114 P C -0.259 176.604 177.300 -0.728 0.000 1.144 114 P CA 1.475 64.112 63.100 -0.771 0.000 0.806 114 P CB 0.030 30.771 31.700 -1.597 0.000 0.771 115 W N -0.929 120.403 121.300 0.053 0.000 2.599 115 W HA 0.399 5.056 4.660 -0.006 0.000 0.396 115 W C 0.236 176.692 176.519 -0.105 0.000 0.944 115 W CA -0.287 56.933 57.345 -0.209 0.000 2.042 115 W CB 0.354 29.527 29.460 -0.479 0.000 1.184 115 W HN -0.084 nan 8.180 nan 0.000 0.604 116 K N 1.662 122.191 120.400 0.216 0.000 2.619 116 K HA 0.383 4.702 4.320 -0.002 0.000 0.251 116 K C -1.305 175.384 176.600 0.147 0.000 0.987 116 K CA -0.324 56.072 56.287 0.182 0.000 0.844 116 K CB 1.166 33.748 32.500 0.137 0.000 1.237 116 K HN -0.054 nan 8.250 nan 0.000 0.447 117 I N 2.960 123.636 120.570 0.177 0.000 2.354 117 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 117 I C -0.510 175.602 176.117 -0.009 0.000 1.007 117 I CA -0.682 60.653 61.300 0.059 0.000 1.167 117 I CB 1.933 40.033 38.000 0.167 0.000 1.320 117 I HN 0.408 nan 8.210 nan 0.000 0.458 118 S N 4.941 120.499 115.700 -0.237 0.000 2.503 118 S HA 0.758 5.227 4.470 -0.002 0.000 0.301 118 S C -1.063 173.218 174.600 -0.533 0.000 1.087 118 S CA -0.587 57.482 58.200 -0.218 0.000 1.042 118 S CB 1.442 64.561 63.200 -0.135 0.000 1.043 118 S HN 0.369 nan 8.310 nan 0.000 0.489 119 Y N 0.155 120.393 120.300 -0.102 0.000 2.638 119 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 119 Y C -0.050 175.755 175.900 -0.158 0.000 1.084 119 Y CA -1.073 56.955 58.100 -0.121 0.000 1.068 119 Y CB 1.149 39.592 38.460 -0.028 0.000 1.294 119 Y HN 0.557 nan 8.280 nan 0.000 0.480 120 H N 1.359 120.579 119.070 0.249 0.000 2.489 120 H HA 0.385 4.938 4.556 -0.004 0.000 0.343 120 H C -1.311 174.118 175.328 0.168 0.000 1.086 120 H CA -0.876 55.278 56.048 0.177 0.000 1.198 120 H CB 2.335 32.169 29.762 0.121 0.000 1.490 120 H HN 0.484 nan 8.280 nan 0.000 0.504 121 L N 1.953 123.357 121.223 0.303 0.000 2.326 121 L HA 0.286 4.625 4.340 -0.002 0.000 0.278 121 L C 0.425 177.393 176.870 0.163 0.000 1.092 121 L CA -0.093 54.862 54.840 0.191 0.000 0.810 121 L CB 0.298 42.475 42.059 0.196 0.000 1.153 121 L HN 0.834 nan 8.230 nan 0.000 0.439 122 D N 5.206 125.676 120.400 0.115 0.000 2.487 122 D HA 0.137 4.776 4.640 -0.002 0.000 0.243 122 D C -1.818 174.532 176.300 0.083 0.000 1.154 122 D CA -0.725 53.329 54.000 0.089 0.000 0.876 122 D CB -0.013 40.830 40.800 0.071 0.000 1.161 122 D HN 0.703 nan 8.370 nan 0.000 0.478 123 P HA -0.147 nan 4.420 nan 0.000 0.221 123 P C 1.173 178.507 177.300 0.056 0.000 1.145 123 P CA 0.831 63.968 63.100 0.062 0.000 0.795 123 P CB 0.392 32.115 31.700 0.039 0.000 0.775 124 Q N -1.592 118.237 119.800 0.049 0.000 2.319 124 Q HA 0.259 4.598 4.340 -0.002 0.000 0.202 124 Q C 0.854 176.879 176.000 0.042 0.000 0.896 124 Q CA -0.036 55.792 55.803 0.041 0.000 0.942 124 Q CB -0.037 28.721 28.738 0.033 0.000 1.083 124 Q HN 0.152 nan 8.270 nan 0.000 0.510 125 A N 0.259 123.109 122.820 0.049 0.000 2.257 125 A HA 0.383 4.702 4.320 -0.002 0.000 0.289 125 A C -0.216 177.392 177.584 0.040 0.000 1.095 125 A CA -0.468 51.594 52.037 0.041 0.000 0.836 125 A CB 0.737 19.761 19.000 0.040 0.000 1.111 125 A HN 0.335 nan 8.150 nan 0.000 0.497 126 C N 0.746 120.060 119.300 0.023 0.000 2.358 126 C HA 0.606 5.065 4.460 -0.002 0.000 0.342 126 C C -1.340 173.637 174.990 -0.023 0.000 1.234 126 C CA -1.552 57.477 59.018 0.018 0.000 1.969 126 C CB 0.601 28.350 27.740 0.015 0.000 2.346 126 C HN 0.707 nan 8.230 nan 0.000 0.525 127 P HA -0.110 nan 4.420 nan 0.000 0.223 127 P C 1.521 178.728 177.300 -0.155 0.000 1.144 127 P CA 2.011 65.040 63.100 -0.119 0.000 0.783 127 P CB -0.054 31.681 31.700 0.057 0.000 0.771 128 T N -4.073 110.440 114.554 -0.068 0.000 2.946 128 T HA -0.112 4.237 4.350 -0.002 0.000 0.271 128 T C 1.712 176.369 174.700 -0.072 0.000 1.104 128 T CA 0.840 62.908 62.100 -0.053 0.000 1.114 128 T CB -1.397 67.463 68.868 -0.012 0.000 0.867 128 T HN -0.071 nan 8.240 nan 0.000 0.513 129 V N 1.154 121.011 119.914 -0.096 0.000 2.407 129 V HA -0.099 4.020 4.120 -0.002 0.000 0.248 129 V C 2.490 178.424 176.094 -0.267 0.000 1.055 129 V CA 1.372 63.619 62.300 -0.087 0.000 1.049 129 V CB -0.636 31.142 31.823 -0.075 0.000 0.662 129 V HN 0.425 nan 8.190 nan 0.000 0.455 130 I N 0.176 120.527 120.570 -0.366 0.000 2.315 130 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 130 I C 2.097 178.055 176.117 -0.265 0.000 1.117 130 I CA 1.354 62.393 61.300 -0.435 0.000 1.404 130 I CB -0.700 36.900 38.000 -0.668 0.000 1.071 130 I HN 0.259 nan 8.210 nan 0.000 0.419 131 D N 0.426 120.722 120.400 -0.174 0.000 2.117 131 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 131 D C 2.230 178.492 176.300 -0.064 0.000 0.987 131 D CA 1.172 55.119 54.000 -0.087 0.000 0.829 131 D CB -0.320 40.452 40.800 -0.046 0.000 0.961 131 D HN 0.455 nan 8.370 nan 0.000 0.460 132 Q N -0.103 119.670 119.800 -0.045 0.000 2.050 132 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 132 Q C 2.265 178.281 176.000 0.026 0.000 0.980 132 Q CA 0.729 56.556 55.803 0.041 0.000 0.840 132 Q CB -0.184 28.655 28.738 0.167 0.000 0.898 132 Q HN 0.178 nan 8.270 nan 0.000 0.424 133 L N 0.534 121.646 121.223 -0.185 0.000 2.017 133 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 133 L C 2.114 178.905 176.870 -0.132 0.000 1.073 133 L CA 2.050 56.708 54.840 -0.302 0.000 0.745 133 L CB -0.859 40.763 42.059 -0.728 0.000 0.894 133 L HN 0.131 nan 8.230 nan 0.000 0.432 134 T N -0.181 114.298 114.554 -0.124 0.000 2.708 134 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 134 T C 1.974 176.661 174.700 -0.022 0.000 1.037 134 T CA 1.825 63.890 62.100 -0.059 0.000 1.146 134 T CB -0.591 68.249 68.868 -0.047 0.000 0.865 134 T HN 0.659 nan 8.240 nan 0.000 0.435 135 E N 1.525 121.717 120.200 -0.014 0.000 2.077 135 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 135 E C 1.942 178.549 176.600 0.011 0.000 0.989 135 E CA 1.481 57.882 56.400 0.003 0.000 0.800 135 E CB -0.761 28.944 29.700 0.008 0.000 0.746 135 E HN 0.614 nan 8.360 nan 0.000 0.452 136 M N -0.321 119.294 119.600 0.024 0.000 2.080 136 M HA -0.077 4.402 4.480 -0.002 0.000 0.260 136 M C 2.430 178.741 176.300 0.019 0.000 1.068 136 M CA 1.638 56.960 55.300 0.036 0.000 1.109 136 M CB -0.172 32.479 32.600 0.085 0.000 1.342 136 M HN 0.374 nan 8.290 nan 0.000 0.405 137 L N -0.237 120.993 121.223 0.010 0.000 2.201 137 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 137 L C 2.165 179.039 176.870 0.006 0.000 1.105 137 L CA 1.109 55.951 54.840 0.004 0.000 0.775 137 L CB -0.564 41.496 42.059 0.001 0.000 0.913 137 L HN 0.297 nan 8.230 nan 0.000 0.440 138 K N 0.233 120.638 120.400 0.007 0.000 2.365 138 K HA -0.093 4.226 4.320 -0.002 0.000 0.199 138 K C 1.934 178.536 176.600 0.002 0.000 1.045 138 K CA 1.055 57.346 56.287 0.007 0.000 0.962 138 K CB -0.020 32.485 32.500 0.008 0.000 0.759 138 K HN 0.383 nan 8.250 nan 0.000 0.469 139 E N 1.467 121.669 120.200 0.002 0.000 2.502 139 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 139 E C 0.798 177.393 176.600 -0.007 0.000 1.062 139 E CA 0.829 57.228 56.400 -0.002 0.000 0.867 139 E CB -0.389 29.312 29.700 0.000 0.000 0.888 139 E HN 0.421 nan 8.360 nan 0.000 0.510 140 T N -5.716 108.833 114.554 -0.009 0.000 2.927 140 T HA 0.579 4.928 4.350 -0.002 0.000 0.286 140 T C 1.234 175.923 174.700 -0.018 0.000 1.040 140 T CA 0.026 62.116 62.100 -0.016 0.000 1.010 140 T CB 1.717 70.573 68.868 -0.020 0.000 1.177 140 T HN 0.169 nan 8.240 nan 0.000 0.546 141 G N -0.002 108.781 108.800 -0.029 0.000 3.141 141 G HA2 0.291 4.250 3.960 -0.002 0.000 0.218 141 G HA3 0.291 4.250 3.960 -0.002 0.000 0.218 141 G C 0.435 175.313 174.900 -0.036 0.000 1.170 141 G CA -0.472 44.603 45.100 -0.041 0.000 0.769 141 G HN 0.777 nan 8.290 nan 0.000 0.546 142 I N 2.628 123.189 120.570 -0.015 0.000 2.517 142 I HA 0.134 4.303 4.170 -0.002 0.000 0.285 142 I C -1.608 174.546 176.117 0.060 0.000 1.106 142 I CA -1.625 59.684 61.300 0.015 0.000 1.402 142 I CB 1.306 39.296 38.000 -0.017 0.000 1.399 142 I HN -0.043 nan 8.210 nan 0.000 0.535 143 P HA 0.077 nan 4.420 nan 0.000 0.237 143 P C -0.499 176.927 177.300 0.210 0.000 1.788 143 P CA 0.217 63.385 63.100 0.114 0.000 1.061 143 P CB 0.437 32.188 31.700 0.085 0.000 1.967 144 V N 3.426 123.459 119.914 0.198 0.000 2.715 144 V HA 0.454 4.572 4.120 -0.002 0.000 0.310 144 V C -0.563 175.626 176.094 0.159 0.000 1.054 144 V CA -0.696 61.774 62.300 0.283 0.000 0.928 144 V CB 2.388 34.378 31.823 0.279 0.000 1.007 144 V HN 0.422 nan 8.190 nan 0.000 0.437 145 Q N 4.418 124.310 119.800 0.154 0.000 2.365 145 Q HA 0.787 5.126 4.340 -0.002 0.000 0.269 145 Q C -1.862 174.205 176.000 0.111 0.000 1.061 145 Q CA -0.886 54.978 55.803 0.102 0.000 0.816 145 Q CB 2.339 31.122 28.738 0.076 0.000 1.325 145 Q HN 0.475 nan 8.270 nan 0.000 0.446 146 V N 4.101 124.066 119.914 0.084 0.000 2.370 146 V HA 0.429 4.548 4.120 -0.002 0.000 0.283 146 V C -0.355 175.800 176.094 0.102 0.000 1.023 146 V CA -0.554 61.795 62.300 0.082 0.000 0.857 146 V CB 1.111 32.950 31.823 0.027 0.000 0.985 146 V HN 0.741 nan 8.190 nan 0.000 0.443 147 I N 5.719 126.366 120.570 0.128 0.000 2.354 147 I HA 0.388 4.556 4.170 -0.002 0.000 0.286 147 I C -0.953 175.295 176.117 0.218 0.000 1.007 147 I CA -0.361 61.026 61.300 0.145 0.000 1.167 147 I CB 1.382 39.450 38.000 0.113 0.000 1.320 147 I HN 0.496 nan 8.210 nan 0.000 0.458 148 F N 7.358 127.330 119.950 0.037 0.000 2.388 148 F HA 0.577 5.104 4.527 -0.000 0.000 0.358 148 F C 0.059 175.886 175.800 0.045 0.000 1.122 148 F CA -0.701 57.321 58.000 0.037 0.000 1.056 148 F CB 1.169 40.181 39.000 0.020 0.000 1.155 148 F HN 0.455 nan 8.300 nan 0.000 0.461 149 S N 2.476 118.008 115.700 -0.279 0.000 2.599 149 S HA 0.567 5.036 4.470 -0.002 0.000 0.287 149 S C 0.048 174.416 174.600 -0.386 0.000 1.105 149 S CA -0.229 57.791 58.200 -0.301 0.000 0.899 149 S CB 1.548 64.697 63.200 -0.085 0.000 1.100 149 S HN 0.815 nan 8.310 nan 0.000 0.482 150 S N 0.449 115.979 115.700 -0.283 0.000 3.319 150 S HA -0.169 4.300 4.470 -0.002 0.000 0.319 150 S C 1.327 175.772 174.600 -0.258 0.000 1.236 150 S CA 1.493 59.574 58.200 -0.197 0.000 0.964 150 S CB -1.948 61.197 63.200 -0.090 0.000 1.040 150 S HN 2.528 nan 8.310 nan 0.000 0.620 151 G N -0.214 108.240 108.800 -0.577 0.000 2.187 151 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.261 151 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.261 151 G C 0.421 175.297 174.900 -0.040 0.000 1.000 151 G CA 1.759 46.590 45.100 -0.449 0.000 0.718 151 G HN 1.614 nan 8.290 nan 0.000 0.519 152 K N -1.560 118.810 120.400 -0.051 0.000 2.705 152 K HA 0.353 4.672 4.320 -0.002 0.000 0.197 152 K C 0.380 177.184 176.600 0.340 0.000 1.624 152 K CA 0.954 57.377 56.287 0.227 0.000 1.197 152 K CB 0.257 32.827 32.500 0.117 0.000 1.603 152 K HN 0.310 nan 8.250 nan 0.000 0.597 153 D N 0.824 121.356 120.400 0.219 0.000 2.210 153 D HA 0.489 5.128 4.640 -0.002 0.000 0.249 153 D C -0.851 175.626 176.300 0.295 0.000 1.078 153 D CA -0.338 53.811 54.000 0.249 0.000 0.875 153 D CB 1.912 42.805 40.800 0.155 0.000 1.175 153 D HN 0.065 nan 8.370 nan 0.000 0.440 154 V N 2.691 122.762 119.914 0.260 0.000 2.483 154 V HA 0.259 4.378 4.120 -0.002 0.000 0.297 154 V C -0.566 175.649 176.094 0.202 0.000 1.027 154 V CA -0.822 61.634 62.300 0.260 0.000 0.855 154 V CB 2.100 34.053 31.823 0.217 0.000 0.995 154 V HN 0.370 nan 8.190 nan 0.000 0.424 155 D N 3.945 124.450 120.400 0.176 0.000 2.362 155 D HA 0.658 5.297 4.640 -0.002 0.000 0.247 155 D C -0.891 175.513 176.300 0.174 0.000 1.050 155 D CA -0.308 53.785 54.000 0.155 0.000 0.839 155 D CB 2.474 43.346 40.800 0.121 0.000 1.283 155 D HN 0.214 nan 8.370 nan 0.000 0.477 156 L N 2.692 124.044 121.223 0.215 0.000 2.298 156 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 156 L C -0.582 176.485 176.870 0.329 0.000 1.013 156 L CA -0.247 54.751 54.840 0.264 0.000 0.824 156 L CB 1.120 43.352 42.059 0.289 0.000 1.221 156 L HN 0.212 nan 8.230 nan 0.000 0.418 157 L N 4.152 125.523 121.223 0.247 0.000 2.359 157 L HA 0.684 5.023 4.340 -0.002 0.000 0.256 157 L C -2.415 174.373 176.870 -0.136 0.000 1.026 157 L CA -1.919 52.927 54.840 0.011 0.000 0.828 157 L CB 2.326 44.380 42.059 -0.007 0.000 1.406 157 L HN 0.304 nan 8.230 nan 0.000 0.413 158 P HA 0.113 nan 4.420 nan 0.000 0.271 158 P C -0.287 176.924 177.300 -0.150 0.000 1.218 158 P CA -0.167 62.681 63.100 -0.421 0.000 0.780 158 P CB 0.560 31.855 31.700 -0.674 0.000 0.901 159 Q N 1.293 121.067 119.800 -0.043 0.000 2.226 159 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 159 Q C 1.641 177.614 176.000 -0.046 0.000 0.975 159 Q CA 1.424 57.216 55.803 -0.017 0.000 0.866 159 Q CB -0.182 28.561 28.738 0.009 0.000 0.915 159 Q HN 0.380 nan 8.270 nan 0.000 0.440 160 R N -0.127 120.291 120.500 -0.137 0.000 2.280 160 R HA 0.049 4.388 4.340 -0.002 0.000 0.207 160 R C 0.650 176.935 176.300 -0.024 0.000 1.043 160 R CA 0.110 56.133 56.100 -0.128 0.000 1.006 160 R CB 0.211 30.247 30.300 -0.441 0.000 0.885 160 R HN -0.093 nan 8.270 nan 0.000 0.467 161 S N 1.623 117.277 115.700 -0.077 0.000 2.416 161 S HA 0.213 4.682 4.470 -0.002 0.000 0.287 161 S C -0.886 173.776 174.600 0.104 0.000 1.139 161 S CA -0.777 57.445 58.200 0.036 0.000 1.058 161 S CB 0.069 63.215 63.200 -0.092 0.000 0.967 161 S HN 0.443 nan 8.310 nan 0.000 0.495 162 N N 2.365 121.174 118.700 0.181 0.000 3.127 162 N HA 0.195 4.934 4.740 -0.002 0.000 0.239 162 N C -0.007 175.558 175.510 0.091 0.000 1.407 162 N CA -0.972 52.147 53.050 0.114 0.000 0.891 162 N CB 0.568 39.104 38.487 0.080 0.000 1.447 162 N HN 0.303 nan 8.380 nan 0.000 0.507 163 K N -0.147 120.279 120.400 0.043 0.000 2.074 163 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 163 K C 1.623 178.192 176.600 -0.050 0.000 1.048 163 K CA 2.181 58.463 56.287 -0.007 0.000 0.926 163 K CB -0.860 31.640 32.500 -0.000 0.000 0.713 163 K HN 0.683 nan 8.250 nan 0.000 0.444 164 G N 0.778 109.561 108.800 -0.028 0.000 2.418 164 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 164 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 164 G C 1.269 176.147 174.900 -0.036 0.000 1.158 164 G CA 0.755 45.827 45.100 -0.046 0.000 0.771 164 G HN 0.295 nan 8.290 nan 0.000 0.545 165 N N 1.305 120.026 118.700 0.035 0.000 2.188 165 N HA -0.043 4.696 4.740 -0.002 0.000 0.184 165 N C 2.433 177.895 175.510 -0.079 0.000 1.018 165 N CA 1.251 54.369 53.050 0.113 0.000 0.858 165 N CB -0.539 38.147 38.487 0.331 0.000 0.989 165 N HN 0.308 nan 8.380 nan 0.000 0.426 166 A N 0.217 122.855 122.820 -0.305 0.000 1.933 166 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 166 A C 2.341 179.606 177.584 -0.533 0.000 1.175 166 A CA 1.826 53.315 52.037 -0.914 0.000 0.628 166 A CB -0.978 17.592 19.000 -0.717 0.000 0.814 166 A HN 0.280 nan 8.150 nan 0.000 0.444 167 T N -0.570 113.800 114.554 -0.307 0.000 2.777 167 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 167 T C 2.578 177.140 174.700 -0.229 0.000 1.040 167 T CA 2.189 64.139 62.100 -0.250 0.000 1.141 167 T CB -0.491 68.266 68.868 -0.185 0.000 0.868 167 T HN 0.749 nan 8.240 nan 0.000 0.444 168 Q N 0.531 120.231 119.800 -0.166 0.000 2.124 168 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 168 Q C 1.952 177.858 176.000 -0.157 0.000 0.977 168 Q CA 2.010 57.738 55.803 -0.124 0.000 0.850 168 Q CB -1.471 27.237 28.738 -0.051 0.000 0.901 168 Q HN 0.842 nan 8.270 nan 0.000 0.429 169 Y N 0.307 120.432 120.300 -0.291 0.000 2.145 169 Y HA -0.114 4.434 4.550 -0.004 0.000 0.286 169 Y C 2.120 177.841 175.900 -0.297 0.000 1.145 169 Y CA 1.813 59.734 58.100 -0.299 0.000 1.148 169 Y CB -0.415 37.782 38.460 -0.439 0.000 0.981 169 Y HN 0.285 nan 8.280 nan 0.000 0.507 170 L N 1.035 121.903 121.223 -0.591 0.000 2.042 170 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 170 L C 2.636 179.185 176.870 -0.537 0.000 1.076 170 L CA 2.357 56.789 54.840 -0.679 0.000 0.749 170 L CB -1.150 40.561 42.059 -0.579 0.000 0.893 170 L HN 0.519 nan 8.230 nan 0.000 0.432 171 Q N -0.971 118.596 119.800 -0.388 0.000 2.061 171 Q HA -0.285 4.054 4.340 -0.002 0.000 0.204 171 Q C 2.191 178.026 176.000 -0.276 0.000 0.984 171 Q CA 2.260 57.889 55.803 -0.290 0.000 0.846 171 Q CB -0.363 28.254 28.738 -0.202 0.000 0.902 171 Q HN 0.736 nan 8.270 nan 0.000 0.421 172 Q N -0.575 119.060 119.800 -0.275 0.000 2.172 172 Q HA -0.237 4.102 4.340 -0.002 0.000 0.200 172 Q C 1.763 177.610 176.000 -0.255 0.000 0.964 172 Q CA 1.869 57.539 55.803 -0.222 0.000 0.855 172 Q CB -0.451 28.185 28.738 -0.170 0.000 0.918 172 Q HN 0.589 nan 8.270 nan 0.000 0.444 173 H N 1.189 119.943 119.070 -0.527 0.000 2.321 173 H HA -0.021 4.533 4.556 -0.003 0.000 0.300 173 H C 1.798 176.909 175.328 -0.362 0.000 1.087 173 H CA 2.025 57.768 56.048 -0.509 0.000 1.319 173 H CB -0.293 28.962 29.762 -0.844 0.000 1.379 173 H HN 0.265 nan 8.280 nan 0.000 0.501 174 L N -0.099 120.798 121.223 -0.544 0.000 2.599 174 L HA 0.199 4.538 4.340 -0.002 0.000 0.230 174 L C 1.256 177.940 176.870 -0.311 0.000 1.141 174 L CA 0.379 54.893 54.840 -0.544 0.000 0.877 174 L CB -0.328 41.336 42.059 -0.659 0.000 1.009 174 L HN 0.506 nan 8.230 nan 0.000 0.447 175 A N -0.060 122.610 122.820 -0.249 0.000 2.822 175 A HA -0.208 4.111 4.320 -0.002 0.000 0.287 175 A C 0.463 177.984 177.584 -0.104 0.000 1.479 175 A CA 0.825 52.772 52.037 -0.149 0.000 0.779 175 A CB -1.658 17.270 19.000 -0.119 0.000 1.022 175 A HN 0.274 nan 8.150 nan 0.000 0.532 176 M N 0.811 120.339 119.600 -0.119 0.000 2.264 176 M HA 0.370 4.849 4.480 -0.002 0.000 0.352 176 M C 0.517 176.784 176.300 -0.055 0.000 1.173 176 M CA -0.260 55.001 55.300 -0.065 0.000 1.075 176 M CB 0.894 33.452 32.600 -0.071 0.000 1.621 176 M HN 0.392 nan 8.290 nan 0.000 0.457 177 E N 3.202 123.389 120.200 -0.022 0.000 2.374 177 E HA 0.208 4.557 4.350 -0.002 0.000 0.260 177 E C -1.698 174.896 176.600 -0.011 0.000 1.101 177 E CA -1.777 54.613 56.400 -0.016 0.000 0.907 177 E CB 0.176 29.877 29.700 0.001 0.000 1.014 177 E HN 0.338 nan 8.360 nan 0.000 0.427 178 P HA -0.180 nan 4.420 nan 0.000 0.216 178 P C 1.324 178.623 177.300 -0.002 0.000 1.153 178 P CA 1.912 65.003 63.100 -0.015 0.000 0.858 178 P CB 0.155 31.849 31.700 -0.010 0.000 0.789 179 S N -1.251 114.455 115.700 0.010 0.000 2.474 179 S HA -0.148 4.321 4.470 -0.002 0.000 0.235 179 S C 1.612 176.295 174.600 0.139 0.000 0.997 179 S CA 0.853 59.065 58.200 0.021 0.000 0.949 179 S CB -0.967 62.233 63.200 -0.000 0.000 0.766 179 S HN 0.279 nan 8.310 nan 0.000 0.517 180 Q N 0.724 120.608 119.800 0.141 0.000 2.247 180 Q HA 0.228 4.567 4.340 -0.002 0.000 0.204 180 Q C -0.451 175.577 176.000 0.046 0.000 0.872 180 Q CA 0.114 56.045 55.803 0.214 0.000 0.951 180 Q CB 0.726 29.531 28.738 0.112 0.000 1.099 180 Q HN 0.420 nan 8.270 nan 0.000 0.501 181 T N 1.222 115.788 114.554 0.019 0.000 2.823 181 T HA 0.525 4.874 4.350 -0.002 0.000 0.279 181 T C -1.202 173.430 174.700 -0.112 0.000 0.998 181 T CA -0.517 61.527 62.100 -0.094 0.000 0.994 181 T CB 1.574 70.394 68.868 -0.081 0.000 0.960 181 T HN -0.024 nan 8.240 nan 0.000 0.448 182 L N 4.806 125.916 121.223 -0.189 0.000 2.404 182 L HA 0.688 5.027 4.340 -0.002 0.000 0.272 182 L C -0.648 176.172 176.870 -0.083 0.000 0.980 182 L CA -0.834 53.936 54.840 -0.116 0.000 0.836 182 L CB 1.376 43.353 42.059 -0.137 0.000 1.238 182 L HN 0.551 nan 8.230 nan 0.000 0.408 183 V N 1.625 121.481 119.914 -0.096 0.000 2.612 183 V HA 0.794 4.913 4.120 -0.002 0.000 0.301 183 V C -0.380 175.640 176.094 -0.124 0.000 1.046 183 V CA -0.528 61.661 62.300 -0.184 0.000 0.946 183 V CB 1.281 32.864 31.823 -0.400 0.000 1.003 183 V HN 0.874 nan 8.190 nan 0.000 0.459 184 C N 3.375 122.643 119.300 -0.054 0.000 2.482 184 C HA 1.017 5.476 4.460 -0.002 0.000 0.317 184 C C 0.629 175.707 174.990 0.147 0.000 1.197 184 C CA 0.112 59.204 59.018 0.123 0.000 1.432 184 C CB 0.403 28.262 27.740 0.197 0.000 2.062 184 C HN 1.494 nan 8.230 nan 0.000 0.471 185 G N 1.462 110.467 108.800 0.341 0.000 2.649 185 G HA2 0.695 4.654 3.960 -0.002 0.000 0.290 185 G HA3 0.695 4.654 3.960 -0.002 0.000 0.290 185 G C -0.497 174.550 174.900 0.245 0.000 1.426 185 G CA -0.041 45.255 45.100 0.326 0.000 0.794 185 G HN 0.656 nan 8.290 nan 0.000 0.483 186 D N -2.295 118.192 120.400 0.144 0.000 2.335 186 D HA 0.083 4.722 4.640 -0.002 0.000 0.284 186 D C 0.915 177.226 176.300 0.019 0.000 1.096 186 D CA 0.787 54.812 54.000 0.041 0.000 0.844 186 D CB 0.549 41.351 40.800 0.004 0.000 1.454 186 D HN 0.597 nan 8.370 nan 0.000 0.526 187 S N -0.686 115.044 115.700 0.051 0.000 2.739 187 S HA 0.572 5.041 4.470 -0.002 0.000 0.306 187 S C 1.460 176.079 174.600 0.032 0.000 1.115 187 S CA -0.029 58.191 58.200 0.033 0.000 0.985 187 S CB 1.452 64.677 63.200 0.041 0.000 1.133 187 S HN 0.037 nan 8.310 nan 0.000 0.541 188 G N 0.667 109.486 108.800 0.032 0.000 2.462 188 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.220 188 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.220 188 G C 0.877 175.792 174.900 0.026 0.000 1.121 188 G CA 0.650 45.771 45.100 0.036 0.000 0.758 188 G HN 0.739 nan 8.290 nan 0.000 0.559 189 N N 0.698 119.419 118.700 0.035 0.000 2.571 189 N HA 0.042 4.781 4.740 -0.002 0.000 0.189 189 N C 0.894 176.424 175.510 0.034 0.000 1.154 189 N CA 0.585 53.656 53.050 0.034 0.000 0.907 189 N CB 0.227 38.739 38.487 0.042 0.000 0.977 189 N HN 0.170 nan 8.380 nan 0.000 0.449 190 D N -0.370 120.062 120.400 0.053 0.000 2.349 190 D HA 0.164 4.803 4.640 -0.002 0.000 0.214 190 D C 1.609 177.975 176.300 0.110 0.000 1.063 190 D CA -0.026 54.033 54.000 0.099 0.000 0.847 190 D CB 0.368 41.298 40.800 0.218 0.000 0.933 190 D HN 0.296 nan 8.370 nan 0.000 0.513 191 I N 1.129 121.673 120.570 -0.044 0.000 2.264 191 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 191 I C 2.483 178.453 176.117 -0.246 0.000 1.111 191 I CA 1.283 62.403 61.300 -0.301 0.000 1.382 191 I CB -0.234 37.551 38.000 -0.358 0.000 1.060 191 I HN 0.040 nan 8.210 nan 0.000 0.418 192 G N 0.906 109.638 108.800 -0.114 0.000 2.442 192 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.219 192 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.219 192 G C 1.691 176.530 174.900 -0.101 0.000 1.141 192 G CA 0.454 45.505 45.100 -0.082 0.000 0.763 192 G HN 0.284 nan 8.290 nan 0.000 0.554 193 L N -0.810 120.333 121.223 -0.134 0.000 2.046 193 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 193 L C 2.497 179.166 176.870 -0.335 0.000 1.077 193 L CA 0.866 55.553 54.840 -0.255 0.000 0.747 193 L CB -0.415 41.415 42.059 -0.382 0.000 0.896 193 L HN 0.161 nan 8.230 nan 0.000 0.432 194 F N -0.010 119.804 119.950 -0.227 0.000 2.699 194 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 194 F C 2.100 177.858 175.800 -0.070 0.000 1.154 194 F CA 0.598 58.465 58.000 -0.222 0.000 1.457 194 F CB -0.300 38.260 39.000 -0.733 0.000 1.106 194 F HN 0.116 nan 8.300 nan 0.000 0.585 195 E N -0.684 119.530 120.200 0.023 0.000 2.479 195 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 195 E C 0.481 177.142 176.600 0.102 0.000 1.049 195 E CA 0.075 56.546 56.400 0.118 0.000 0.870 195 E CB 0.079 29.805 29.700 0.044 0.000 0.944 195 E HN 0.142 nan 8.360 nan 0.000 0.492 196 T N 1.016 115.601 114.554 0.053 0.000 2.913 196 T HA 0.094 4.443 4.350 -0.002 0.000 0.297 196 T C 0.370 175.112 174.700 0.069 0.000 1.029 196 T CA -0.146 61.965 62.100 0.019 0.000 1.104 196 T CB 1.305 70.139 68.868 -0.056 0.000 0.964 196 T HN -0.142 nan 8.240 nan 0.000 0.532 197 S N 2.399 118.122 115.700 0.039 0.000 2.700 197 S HA 0.539 5.008 4.470 -0.002 0.000 0.321 197 S C 0.178 174.785 174.600 0.012 0.000 1.161 197 S CA -0.601 57.626 58.200 0.045 0.000 1.078 197 S CB -0.589 62.625 63.200 0.024 0.000 1.302 197 S HN 0.893 nan 8.310 nan 0.000 0.540 198 A N 3.848 126.681 122.820 0.022 0.000 2.515 198 A HA 0.637 4.956 4.320 -0.002 0.000 0.292 198 A C -0.893 176.657 177.584 -0.056 0.000 1.065 198 A CA -1.088 50.932 52.037 -0.028 0.000 0.641 198 A CB 0.989 19.958 19.000 -0.052 0.000 1.306 198 A HN 0.594 nan 8.150 nan 0.000 0.441 199 R N -0.570 119.844 120.500 -0.143 0.000 2.528 199 R HA 0.600 4.939 4.340 -0.002 0.000 0.271 199 R C 0.303 176.564 176.300 -0.065 0.000 1.056 199 R CA 0.397 56.313 56.100 -0.306 0.000 1.117 199 R CB 1.407 31.189 30.300 -0.863 0.000 1.085 199 R HN 1.079 nan 8.270 nan 0.000 0.530 200 G N -0.180 108.740 108.800 0.199 0.000 2.690 200 G HA2 0.468 4.427 3.960 -0.002 0.000 0.293 200 G HA3 0.468 4.427 3.960 -0.002 0.000 0.293 200 G C -1.889 173.445 174.900 0.723 0.000 1.399 200 G CA -0.435 44.927 45.100 0.438 0.000 0.890 200 G HN 0.417 nan 8.290 nan 0.000 0.485 201 V N 1.701 122.007 119.914 0.652 0.000 2.531 201 V HA 0.650 4.769 4.120 -0.002 0.000 0.301 201 V C -0.747 175.636 176.094 0.482 0.000 1.034 201 V CA -0.931 61.708 62.300 0.565 0.000 0.865 201 V CB 1.255 33.357 31.823 0.465 0.000 0.995 201 V HN 0.615 nan 8.190 nan 0.000 0.424 202 I N 7.653 128.346 120.570 0.205 0.000 2.304 202 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 202 I C 0.288 176.361 176.117 -0.073 0.000 1.018 202 I CA -0.774 60.514 61.300 -0.020 0.000 1.260 202 I CB 1.788 39.593 38.000 -0.326 0.000 1.390 202 I HN 0.637 nan 8.210 nan 0.000 0.475 203 V N 3.936 123.834 119.914 -0.026 0.000 2.963 203 V HA 0.156 4.275 4.120 -0.002 0.000 0.306 203 V C 1.499 177.504 176.094 -0.149 0.000 1.077 203 V CA -0.469 61.783 62.300 -0.080 0.000 1.124 203 V CB 0.831 32.602 31.823 -0.088 0.000 0.987 203 V HN 0.865 nan 8.190 nan 0.000 0.487 204 R N 3.328 123.735 120.500 -0.154 0.000 2.127 204 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 204 R C 1.640 177.850 176.300 -0.149 0.000 1.134 204 R CA 2.095 58.102 56.100 -0.155 0.000 0.975 204 R CB -0.827 29.401 30.300 -0.121 0.000 0.865 204 R HN 1.007 nan 8.270 nan 0.000 0.447 205 N N -0.014 118.575 118.700 -0.185 0.000 2.362 205 N HA 0.050 4.789 4.740 -0.002 0.000 0.211 205 N C -0.423 175.001 175.510 -0.143 0.000 1.170 205 N CA 0.502 53.446 53.050 -0.177 0.000 0.828 205 N CB -0.068 38.245 38.487 -0.291 0.000 1.034 205 N HN 0.186 nan 8.380 nan 0.000 0.475 206 A N 0.800 123.540 122.820 -0.134 0.000 2.520 206 A HA 0.059 4.378 4.320 -0.002 0.000 0.235 206 A C 0.637 178.169 177.584 -0.087 0.000 1.065 206 A CA -0.097 51.877 52.037 -0.106 0.000 0.764 206 A CB 0.369 19.292 19.000 -0.129 0.000 1.002 206 A HN 0.274 nan 8.150 nan 0.000 0.502 207 Q N 1.222 120.987 119.800 -0.059 0.000 2.354 207 Q HA 0.158 4.497 4.340 -0.002 0.000 0.244 207 Q C -1.611 174.348 176.000 -0.068 0.000 0.969 207 Q CA -1.805 53.972 55.803 -0.042 0.000 0.885 207 Q CB 0.038 28.770 28.738 -0.009 0.000 1.241 207 Q HN 0.450 nan 8.270 nan 0.000 0.461 208 P HA -0.223 nan 4.420 nan 0.000 0.216 208 P C 1.035 178.251 177.300 -0.139 0.000 1.153 208 P CA 1.538 64.526 63.100 -0.186 0.000 0.858 208 P CB 0.284 31.943 31.700 -0.068 0.000 0.789 209 E N -0.799 119.433 120.200 0.054 0.000 2.118 209 E HA -0.216 4.132 4.350 -0.002 0.000 0.195 209 E C 1.806 178.496 176.600 0.150 0.000 0.992 209 E CA 0.894 57.389 56.400 0.159 0.000 0.804 209 E CB -0.548 29.229 29.700 0.128 0.000 0.741 209 E HN 0.031 nan 8.360 nan 0.000 0.458 210 L N 0.607 121.865 121.223 0.058 0.000 2.109 210 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 210 L C 2.046 178.980 176.870 0.106 0.000 1.086 210 L CA 1.363 56.234 54.840 0.053 0.000 0.760 210 L CB -0.319 41.698 42.059 -0.069 0.000 0.910 210 L HN 0.230 nan 8.230 nan 0.000 0.437 211 L N -1.201 120.008 121.223 -0.023 0.000 2.046 211 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 211 L C 2.664 179.557 176.870 0.037 0.000 1.077 211 L CA 1.034 55.850 54.840 -0.041 0.000 0.747 211 L CB -1.007 40.933 42.059 -0.199 0.000 0.896 211 L HN 0.391 nan 8.230 nan 0.000 0.432 212 H N -1.765 117.378 119.070 0.122 0.000 2.389 212 H HA -0.214 4.341 4.556 -0.001 0.000 0.299 212 H C 1.865 177.254 175.328 0.102 0.000 1.081 212 H CA 1.617 57.715 56.048 0.082 0.000 1.345 212 H CB -0.415 29.395 29.762 0.080 0.000 1.393 212 H HN 0.506 nan 8.280 nan 0.000 0.520 213 W N 1.299 122.704 121.300 0.175 0.000 2.355 213 W HA -0.270 4.391 4.660 0.002 0.000 0.309 213 W C 2.497 179.093 176.519 0.129 0.000 1.206 213 W CA 1.708 59.181 57.345 0.213 0.000 1.284 213 W CB -0.831 28.727 29.460 0.164 0.000 1.145 213 W HN 0.095 nan 8.180 nan 0.000 0.502 214 Y N 1.905 122.255 120.300 0.083 0.000 2.128 214 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 214 Y C 2.160 177.892 175.900 -0.281 0.000 1.154 214 Y CA 2.604 60.605 58.100 -0.166 0.000 1.149 214 Y CB -0.858 37.603 38.460 0.002 0.000 0.976 214 Y HN -0.089 nan 8.280 nan 0.000 0.505 215 D N -0.332 119.916 120.400 -0.253 0.000 2.218 215 D HA -0.177 4.462 4.640 -0.002 0.000 0.204 215 D C 2.278 178.291 176.300 -0.477 0.000 0.976 215 D CA 1.761 55.557 54.000 -0.341 0.000 0.853 215 D CB -0.315 40.425 40.800 -0.100 0.000 0.939 215 D HN 0.699 nan 8.370 nan 0.000 0.481 216 Q N -0.705 118.737 119.800 -0.597 0.000 2.304 216 Q HA 0.055 4.394 4.340 -0.002 0.000 0.204 216 Q C 1.656 176.963 176.000 -1.155 0.000 0.936 216 Q CA 0.506 55.761 55.803 -0.913 0.000 0.878 216 Q CB -0.897 27.183 28.738 -1.096 0.000 0.983 216 Q HN 0.489 nan 8.270 nan 0.000 0.516 217 W N -0.130 120.721 121.300 -0.747 0.000 2.998 217 W HA 0.504 5.163 4.660 -0.003 0.000 0.336 217 W C 1.194 177.222 176.519 -0.818 0.000 1.112 217 W CA -0.327 56.546 57.345 -0.787 0.000 1.682 217 W CB 0.593 29.479 29.460 -0.957 0.000 1.065 217 W HN 0.404 nan 8.180 nan 0.000 0.570 218 G N 1.715 110.029 108.800 -0.811 0.000 2.491 218 G HA2 0.315 4.274 3.960 -0.002 0.000 0.238 218 G HA3 0.315 4.274 3.960 -0.002 0.000 0.238 218 G C -0.493 174.391 174.900 -0.025 0.000 1.277 218 G CA 0.188 45.037 45.100 -0.419 0.000 0.851 218 G HN 0.198 nan 8.290 nan 0.000 0.573 219 D N -1.623 119.047 120.400 0.450 0.000 2.758 219 D HA 0.366 5.005 4.640 -0.002 0.000 0.262 219 D C 1.631 178.076 176.300 0.242 0.000 1.113 219 D CA 0.099 54.242 54.000 0.238 0.000 1.114 219 D CB 0.255 41.179 40.800 0.206 0.000 1.363 219 D HN 0.341 nan 8.370 nan 0.000 0.617 220 S N -0.896 114.902 115.700 0.163 0.000 2.440 220 S HA -0.236 4.232 4.470 -0.002 0.000 0.238 220 S C 1.570 176.312 174.600 0.236 0.000 1.010 220 S CA 0.759 59.073 58.200 0.190 0.000 0.972 220 S CB -0.603 62.679 63.200 0.137 0.000 0.774 220 S HN 0.451 nan 8.310 nan 0.000 0.501 221 R N 0.399 120.936 120.500 0.062 0.000 2.235 221 R HA 0.113 4.452 4.340 -0.002 0.000 0.213 221 R C -0.148 176.166 176.300 0.024 0.000 1.059 221 R CA 0.700 56.762 56.100 -0.063 0.000 0.997 221 R CB -0.156 29.956 30.300 -0.314 0.000 0.884 221 R HN 0.650 nan 8.270 nan 0.000 0.462 222 H N -0.787 118.623 119.070 0.567 0.000 2.581 222 H HA 0.129 4.684 4.556 -0.003 0.000 0.308 222 H C -1.391 174.320 175.328 0.639 0.000 1.040 222 H CA -0.665 55.785 56.048 0.670 0.000 1.231 222 H CB 0.632 30.832 29.762 0.730 0.000 1.396 222 H HN 0.064 nan 8.280 nan 0.000 0.467 223 Y N 2.943 123.547 120.300 0.506 0.000 2.341 223 Y HA 0.271 4.819 4.550 -0.003 0.000 0.340 223 Y C 0.156 176.037 175.900 -0.031 0.000 0.997 223 Y CA -1.229 56.961 58.100 0.149 0.000 1.149 223 Y CB 0.563 38.992 38.460 -0.051 0.000 1.171 223 Y HN 0.512 nan 8.280 nan 0.000 0.494 224 R N 5.345 125.426 120.500 -0.697 0.000 2.408 224 R HA 0.472 4.811 4.340 -0.002 0.000 0.308 224 R C -0.628 175.091 176.300 -0.969 0.000 1.210 224 R CA -0.075 55.569 56.100 -0.760 0.000 1.115 224 R CB -0.484 29.448 30.300 -0.614 0.000 1.127 224 R HN 0.734 nan 8.270 nan 0.000 0.523 225 A N 2.602 124.950 122.820 -0.786 0.000 2.483 225 A HA 0.298 4.617 4.320 -0.002 0.000 0.238 225 A C 1.181 178.569 177.584 -0.327 0.000 1.070 225 A CA 0.574 52.282 52.037 -0.549 0.000 0.770 225 A CB 0.198 19.119 19.000 -0.132 0.000 1.008 225 A HN 0.924 nan 8.150 nan 0.000 0.497 226 Q N 1.304 120.982 119.800 -0.203 0.000 2.163 226 Q HA 0.155 4.493 4.340 -0.002 0.000 0.198 226 Q C 1.536 177.487 176.000 -0.082 0.000 0.954 226 Q CA 1.503 57.229 55.803 -0.127 0.000 0.851 226 Q CB -0.582 28.112 28.738 -0.075 0.000 0.928 226 Q HN 1.018 nan 8.270 nan 0.000 0.459 227 S N 0.348 116.018 115.700 -0.051 0.000 2.617 227 S HA 0.480 4.949 4.470 -0.002 0.000 0.269 227 S C 0.372 174.951 174.600 -0.036 0.000 1.292 227 S CA 0.045 58.230 58.200 -0.024 0.000 1.010 227 S CB 0.940 64.141 63.200 0.000 0.000 0.944 227 S HN 0.897 nan 8.310 nan 0.000 0.536 228 S N 1.918 117.615 115.700 -0.005 0.000 2.722 228 S HA 0.631 5.100 4.470 -0.002 0.000 0.292 228 S C 0.072 174.691 174.600 0.031 0.000 1.135 228 S CA -0.119 58.052 58.200 -0.048 0.000 1.003 228 S CB 0.349 63.547 63.200 -0.004 0.000 1.067 228 S HN 1.006 nan 8.310 nan 0.000 0.546 229 H N 0.338 119.400 119.070 -0.014 0.000 1.452 229 H HA -0.286 4.267 4.556 -0.004 0.000 0.090 229 H C 1.779 177.077 175.328 -0.051 0.000 1.472 229 H CA 1.286 57.325 56.048 -0.016 0.000 1.901 229 H CB -1.564 28.183 29.762 -0.025 0.000 2.257 229 H HN 0.967 nan 8.280 nan 0.000 0.961 230 A N 0.530 123.379 122.820 0.049 0.000 2.024 230 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 230 A C 2.601 180.114 177.584 -0.118 0.000 1.164 230 A CA 2.323 54.261 52.037 -0.166 0.000 0.643 230 A CB -1.326 17.478 19.000 -0.327 0.000 0.806 230 A HN 0.802 nan 8.150 nan 0.000 0.451 231 G N -0.519 108.262 108.800 -0.031 0.000 2.450 231 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.220 231 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.220 231 G C 1.642 176.535 174.900 -0.011 0.000 1.130 231 G CA 1.263 46.354 45.100 -0.015 0.000 0.760 231 G HN 0.792 nan 8.290 nan 0.000 0.557 232 A N 0.588 123.411 122.820 0.004 0.000 1.969 232 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 232 A C 2.350 179.977 177.584 0.072 0.000 1.169 232 A CA 1.029 53.090 52.037 0.040 0.000 0.635 232 A CB -0.243 18.774 19.000 0.028 0.000 0.810 232 A HN 0.398 nan 8.150 nan 0.000 0.445 233 I N -0.670 119.908 120.570 0.014 0.000 2.286 233 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 233 I C 2.335 178.443 176.117 -0.016 0.000 1.104 233 I CA 0.888 62.196 61.300 0.013 0.000 1.397 233 I CB -0.344 37.598 38.000 -0.096 0.000 1.072 233 I HN 0.269 nan 8.210 nan 0.000 0.417 234 L N 0.531 121.704 121.223 -0.083 0.000 2.046 234 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 234 L C 2.648 179.463 176.870 -0.092 0.000 1.077 234 L CA 1.505 56.263 54.840 -0.137 0.000 0.747 234 L CB -0.513 41.445 42.059 -0.168 0.000 0.896 234 L HN 0.287 nan 8.230 nan 0.000 0.432 235 E N 0.069 120.252 120.200 -0.029 0.000 2.085 235 E HA -0.269 4.079 4.350 -0.002 0.000 0.194 235 E C 2.181 178.759 176.600 -0.036 0.000 0.994 235 E CA 1.294 57.694 56.400 0.000 0.000 0.801 235 E CB -0.008 29.752 29.700 0.099 0.000 0.743 235 E HN 0.487 nan 8.360 nan 0.000 0.453 236 A N 0.824 123.676 122.820 0.053 0.000 1.930 236 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 236 A C 2.129 179.825 177.584 0.188 0.000 1.175 236 A CA 0.975 53.047 52.037 0.059 0.000 0.627 236 A CB -0.503 18.709 19.000 0.354 0.000 0.815 236 A HN 0.299 nan 8.150 nan 0.000 0.443 237 I N -0.270 120.414 120.570 0.190 0.000 2.226 237 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 237 I C 2.962 179.166 176.117 0.145 0.000 1.100 237 I CA 1.143 62.607 61.300 0.273 0.000 1.374 237 I CB -0.310 37.771 38.000 0.135 0.000 1.057 237 I HN 0.378 nan 8.210 nan 0.000 0.413 238 A N 0.011 122.827 122.820 -0.008 0.000 1.873 238 A HA -0.288 4.031 4.320 -0.002 0.000 0.215 238 A C 2.183 179.691 177.584 -0.127 0.000 1.186 238 A CA 1.959 53.957 52.037 -0.066 0.000 0.616 238 A CB -0.970 17.970 19.000 -0.100 0.000 0.823 238 A HN 0.520 nan 8.150 nan 0.000 0.442 239 H N -1.196 117.666 119.070 -0.348 0.000 2.352 239 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 239 H C 1.238 176.244 175.328 -0.537 0.000 1.097 239 H CA 2.104 57.795 56.048 -0.594 0.000 1.311 239 H CB -0.379 28.657 29.762 -1.209 0.000 1.377 239 H HN 0.489 nan 8.280 nan 0.000 0.504 240 F N -0.198 119.551 119.950 -0.335 0.000 2.773 240 F HA 0.082 4.607 4.527 -0.004 0.000 0.304 240 F C 0.663 176.095 175.800 -0.612 0.000 1.129 240 F CA 0.401 58.097 58.000 -0.507 0.000 1.378 240 F CB 0.240 38.978 39.000 -0.436 0.000 1.095 240 F HN 0.172 nan 8.300 nan 0.000 0.565 241 D N 0.245 120.506 120.400 -0.230 0.000 2.723 241 D HA -0.257 4.382 4.640 -0.002 0.000 0.236 241 D C -0.555 175.664 176.300 -0.135 0.000 1.138 241 D CA 0.375 54.274 54.000 -0.169 0.000 0.676 241 D CB -1.442 39.250 40.800 -0.179 0.000 1.069 241 D HN 0.036 nan 8.370 nan 0.000 0.430 242 F N 0.186 120.176 119.950 0.068 0.000 2.379 242 F HA 0.454 4.982 4.527 0.001 0.000 0.332 242 F C 1.801 177.649 175.800 0.081 0.000 1.096 242 F CA -0.498 57.544 58.000 0.070 0.000 1.105 242 F CB 0.747 39.794 39.000 0.077 0.000 1.189 242 F HN 0.053 nan 8.300 nan 0.000 0.515 243 L N 0.171 121.579 121.223 0.309 0.000 4.555 243 L HA -0.311 4.028 4.340 -0.002 0.000 0.431 243 L C 0.711 177.677 176.870 0.159 0.000 1.136 243 L CA 0.507 55.468 54.840 0.201 0.000 0.972 243 L CB -2.351 39.824 42.059 0.194 0.000 1.999 243 L HN 0.673 nan 8.230 nan 0.000 0.900 244 S N 0.000 115.780 115.700 0.134 0.000 2.498 244 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 244 S CA 0.000 58.255 58.200 0.092 0.000 1.107 244 S CB 0.000 63.231 63.200 0.052 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517