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 2nx5_1_D DATA FIRST_RESID 1 DATA SEQUENCE QNIDQXPTEM TATEGAIVQI NcTYQTSGFN GLFWYQQHAG EAPTFLSYNV DATA SEQUENCE LDGLEEKGXX RFSSFLSRSK GYSYLLLKEL QMKDSASYLc AVQASGGSXX DATA SEQUENCE XYIPTFGRGT SLIVHPYIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.056 176.000 0.093 0.000 1.003 1 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 N N 1.649 120.392 118.700 0.073 0.000 2.844 2 N HA -0.182 4.557 4.740 -0.001 0.000 0.298 2 N C -0.866 174.703 175.510 0.097 0.000 1.063 2 N CA 0.241 53.336 53.050 0.075 0.000 0.818 2 N CB -0.158 38.365 38.487 0.061 0.000 0.971 2 N HN 0.077 nan 8.380 nan 0.000 0.596 3 I N 1.001 121.627 120.570 0.093 0.000 2.441 3 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 3 I C 0.563 176.738 176.117 0.097 0.000 1.049 3 I CA -0.469 60.892 61.300 0.102 0.000 1.381 3 I CB 1.171 39.205 38.000 0.056 0.000 1.409 3 I HN 0.353 nan 8.210 nan 0.000 0.523 4 D N 4.303 124.770 120.400 0.112 0.000 2.696 4 D HA 0.464 5.103 4.640 -0.001 0.000 0.251 4 D C -0.563 175.820 176.300 0.138 0.000 1.188 4 D CA -0.275 53.791 54.000 0.110 0.000 0.876 4 D CB 1.814 42.670 40.800 0.093 0.000 1.334 4 D HN 0.796 nan 8.370 nan 0.000 0.540 8 T N -1.073 113.536 114.554 0.093 0.000 2.701 8 T HA -0.029 4.321 4.350 -0.001 0.000 0.263 8 T C 0.362 175.117 174.700 0.091 0.000 1.040 8 T CA 1.208 63.362 62.100 0.090 0.000 1.147 8 T CB 0.030 68.941 68.868 0.072 0.000 0.865 8 T HN 0.573 nan 8.240 nan 0.000 0.426 9 E N -0.124 120.122 120.200 0.077 0.000 2.308 9 E HA 0.505 4.854 4.350 -0.001 0.000 0.275 9 E C -1.588 175.041 176.600 0.049 0.000 0.890 9 E CA -0.400 56.041 56.400 0.067 0.000 0.754 9 E CB 1.509 31.245 29.700 0.061 0.000 1.207 9 E HN 0.197 nan 8.360 nan 0.000 0.426 10 M N 1.290 120.911 119.600 0.035 0.000 2.716 10 M HA 0.481 4.960 4.480 -0.001 0.000 0.307 10 M C -0.884 175.395 176.300 -0.034 0.000 1.223 10 M CA -0.691 54.610 55.300 0.001 0.000 0.871 10 M CB 2.741 35.333 32.600 -0.013 0.000 1.739 10 M HN 0.332 nan 8.290 nan 0.000 0.475 11 T N 1.180 115.700 114.554 -0.056 0.000 3.011 11 T HA 0.788 5.138 4.350 -0.001 0.000 0.303 11 T C -1.378 173.264 174.700 -0.096 0.000 0.997 11 T CA -0.649 61.380 62.100 -0.118 0.000 1.007 11 T CB 1.587 70.414 68.868 -0.069 0.000 1.017 11 T HN 0.768 nan 8.240 nan 0.000 0.443 12 A N 2.537 125.276 122.820 -0.136 0.000 2.564 12 A HA 0.949 5.268 4.320 -0.001 0.000 0.288 12 A C -0.422 177.144 177.584 -0.031 0.000 1.164 12 A CA -0.823 51.175 52.037 -0.065 0.000 0.712 12 A CB 1.460 20.413 19.000 -0.078 0.000 1.303 12 A HN 0.612 nan 8.150 nan 0.000 0.418 13 T N 1.358 115.928 114.554 0.026 0.000 2.945 13 T HA 0.501 4.851 4.350 -0.001 0.000 0.286 13 T C -0.143 174.574 174.700 0.027 0.000 1.025 13 T CA -0.441 61.706 62.100 0.078 0.000 1.039 13 T CB 1.125 70.074 68.868 0.135 0.000 1.068 13 T HN 0.755 nan 8.240 nan 0.000 0.497 14 E N 0.494 120.720 120.200 0.043 0.000 2.414 14 E HA 0.373 4.722 4.350 -0.001 0.000 0.263 14 E C 1.030 177.613 176.600 -0.028 0.000 1.000 14 E CA 0.016 56.422 56.400 0.010 0.000 0.914 14 E CB -0.028 29.688 29.700 0.028 0.000 0.948 14 E HN 0.895 nan 8.360 nan 0.000 0.444 15 G N 1.600 110.375 108.800 -0.042 0.000 2.213 15 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.236 15 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.236 15 G C 0.416 175.271 174.900 -0.074 0.000 0.991 15 G CA 0.052 45.114 45.100 -0.063 0.000 0.629 15 G HN 0.980 nan 8.290 nan 0.000 0.517 16 A N -0.482 122.294 122.820 -0.072 0.000 2.388 16 A HA 0.871 5.190 4.320 -0.001 0.000 0.280 16 A C 0.149 177.670 177.584 -0.105 0.000 1.377 16 A CA 0.027 52.016 52.037 -0.081 0.000 0.863 16 A CB 0.499 19.458 19.000 -0.068 0.000 1.416 16 A HN 0.884 nan 8.150 nan 0.000 0.517 17 I N -0.348 120.151 120.570 -0.119 0.000 2.500 17 I HA 0.390 4.559 4.170 -0.001 0.000 0.286 17 I C -0.966 175.046 176.117 -0.175 0.000 1.063 17 I CA -0.484 60.724 61.300 -0.154 0.000 1.062 17 I CB 1.745 39.660 38.000 -0.142 0.000 1.223 17 I HN 0.324 nan 8.210 nan 0.000 0.435 18 V N 6.545 126.325 119.914 -0.223 0.000 2.513 18 V HA 0.439 4.558 4.120 -0.001 0.000 0.299 18 V C -0.658 175.265 176.094 -0.285 0.000 1.035 18 V CA -0.190 61.972 62.300 -0.231 0.000 0.889 18 V CB 2.141 33.829 31.823 -0.225 0.000 0.988 18 V HN 0.809 nan 8.190 nan 0.000 0.440 19 Q N 5.309 124.952 119.800 -0.261 0.000 2.348 19 Q HA 0.554 4.894 4.340 -0.001 0.000 0.265 19 Q C -1.232 174.654 176.000 -0.190 0.000 0.998 19 Q CA -0.525 55.096 55.803 -0.302 0.000 0.831 19 Q CB 1.541 30.027 28.738 -0.420 0.000 1.251 19 Q HN 0.774 nan 8.270 nan 0.000 0.456 20 I N 3.791 124.255 120.570 -0.177 0.000 2.306 20 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 20 I C -0.177 176.040 176.117 0.165 0.000 1.036 20 I CA -0.430 60.846 61.300 -0.040 0.000 1.221 20 I CB 0.966 38.891 38.000 -0.125 0.000 1.385 20 I HN 0.528 nan 8.210 nan 0.000 0.472 21 N N 5.291 124.140 118.700 0.248 0.000 2.530 21 N HA 0.329 5.068 4.740 -0.001 0.000 0.273 21 N C -0.859 174.911 175.510 0.434 0.000 1.173 21 N CA -0.226 53.065 53.050 0.403 0.000 0.967 21 N CB 1.339 40.077 38.487 0.418 0.000 1.109 21 N HN 0.512 nan 8.380 nan 0.000 0.453 22 c N 2.387 121.250 118.600 0.438 0.000 2.505 22 c HA 0.473 5.042 4.570 -0.001 0.000 0.342 22 c C -0.172 174.091 174.090 0.288 0.000 1.121 22 c CA -0.496 56.022 56.329 0.315 0.000 1.306 22 c CB -0.209 42.408 42.510 0.178 0.000 1.897 22 c HN 0.808 nan 8.230 nan 0.000 0.446 23 T N 3.582 118.280 114.554 0.239 0.000 2.823 23 T HA 0.758 5.107 4.350 -0.001 0.000 0.279 23 T C -0.919 173.855 174.700 0.122 0.000 0.998 23 T CA -0.377 61.811 62.100 0.146 0.000 0.994 23 T CB 1.271 70.200 68.868 0.102 0.000 0.960 23 T HN 1.062 nan 8.240 nan 0.000 0.448 24 Y N 0.630 120.938 120.300 0.013 0.000 2.425 24 Y HA 0.594 5.143 4.550 -0.001 0.000 0.344 24 Y C -0.120 175.772 175.900 -0.014 0.000 0.969 24 Y CA -1.402 56.693 58.100 -0.008 0.000 1.052 24 Y CB 1.792 40.235 38.460 -0.029 0.000 1.215 24 Y HN 0.712 nan 8.280 nan 0.000 0.451 25 Q N 2.896 122.761 119.800 0.110 0.000 2.566 25 Q HA 0.409 4.748 4.340 -0.001 0.000 0.221 25 Q C -1.208 174.877 176.000 0.142 0.000 1.195 25 Q CA -0.184 55.653 55.803 0.056 0.000 0.967 25 Q CB 0.326 29.088 28.738 0.041 0.000 1.337 25 Q HN 0.889 nan 8.270 nan 0.000 0.553 26 T N 1.824 116.499 114.554 0.201 0.000 2.965 26 T HA 0.286 4.636 4.350 -0.001 0.000 0.306 26 T C -0.503 174.327 174.700 0.217 0.000 0.991 26 T CA -0.743 61.520 62.100 0.273 0.000 1.001 26 T CB 1.255 70.396 68.868 0.455 0.000 0.984 26 T HN 0.524 nan 8.240 nan 0.000 0.446 27 S N 1.542 117.334 115.700 0.154 0.000 2.616 27 S HA 0.682 5.151 4.470 -0.001 0.000 0.277 27 S C 1.321 176.022 174.600 0.168 0.000 1.234 27 S CA 0.069 58.356 58.200 0.144 0.000 1.028 27 S CB 1.092 64.346 63.200 0.091 0.000 0.988 27 S HN 1.623 nan 8.310 nan 0.000 0.522 28 G N 0.333 109.242 108.800 0.181 0.000 2.143 28 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 28 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 28 G C -0.215 174.839 174.900 0.257 0.000 0.991 28 G CA 0.063 45.276 45.100 0.190 0.000 0.689 28 G HN 1.054 nan 8.290 nan 0.000 0.522 29 F N 1.517 121.539 119.950 0.121 0.000 2.578 29 F HA 0.433 4.959 4.527 -0.001 0.000 0.381 29 F C 0.812 176.663 175.800 0.086 0.000 1.069 29 F CA 0.337 58.389 58.000 0.085 0.000 1.231 29 F CB 0.457 39.520 39.000 0.106 0.000 1.086 29 F HN 0.100 nan 8.300 nan 0.000 0.564 30 N N 3.945 122.248 118.700 -0.663 0.000 2.536 30 N HA 0.384 5.123 4.740 -0.001 0.000 0.286 30 N C -0.692 174.406 175.510 -0.687 0.000 1.577 30 N CA 0.227 52.943 53.050 -0.558 0.000 0.883 30 N CB 0.084 38.438 38.487 -0.222 0.000 1.390 30 N HN 1.017 nan 8.380 nan 0.000 0.491 31 G N 1.267 109.168 108.800 -1.497 0.000 2.528 31 G HA2 0.022 3.981 3.960 -0.001 0.000 0.681 31 G HA3 0.022 3.981 3.960 -0.001 0.000 0.681 31 G C -1.897 172.718 174.900 -0.475 0.000 1.340 31 G CA -0.927 43.682 45.100 -0.818 0.000 0.855 31 G HN 0.203 nan 8.290 nan 0.000 0.649 32 L N 1.047 122.105 121.223 -0.275 0.000 2.362 32 L HA 0.917 5.256 4.340 -0.001 0.000 0.275 32 L C -0.979 175.707 176.870 -0.306 0.000 0.998 32 L CA -1.098 53.642 54.840 -0.166 0.000 0.820 32 L CB 1.147 43.150 42.059 -0.093 0.000 1.270 32 L HN 0.487 nan 8.230 nan 0.000 0.415 33 F N 2.899 122.786 119.950 -0.104 0.000 2.492 33 F HA 0.484 5.010 4.527 -0.002 0.000 0.327 33 F C -0.810 174.895 175.800 -0.159 0.000 1.079 33 F CA -0.050 57.954 58.000 0.007 0.000 0.967 33 F CB 1.594 40.716 39.000 0.203 0.000 1.169 33 F HN 0.411 nan 8.300 nan 0.000 0.472 34 W N 2.546 123.924 121.300 0.129 0.000 2.632 34 W HA 0.585 5.244 4.660 -0.002 0.000 0.328 34 W C -1.433 175.065 176.519 -0.035 0.000 1.044 34 W CA -0.613 56.800 57.345 0.112 0.000 1.225 34 W CB 1.395 30.887 29.460 0.053 0.000 1.396 34 W HN 0.305 nan 8.180 nan 0.000 0.499 35 Y N 1.429 122.042 120.300 0.520 0.000 2.462 35 Y HA 0.272 4.821 4.550 -0.002 0.000 0.346 35 Y C -0.022 176.040 175.900 0.271 0.000 0.976 35 Y CA -1.237 57.084 58.100 0.368 0.000 1.044 35 Y CB 2.160 40.844 38.460 0.374 0.000 1.230 35 Y HN 0.255 nan 8.280 nan 0.000 0.455 36 Q N 3.432 123.381 119.800 0.248 0.000 2.303 36 Q HA 0.262 4.601 4.340 -0.001 0.000 0.257 36 Q C -1.206 174.735 176.000 -0.098 0.000 0.941 36 Q CA -0.591 55.156 55.803 -0.093 0.000 0.931 36 Q CB 1.130 29.822 28.738 -0.077 0.000 1.215 36 Q HN 0.738 nan 8.270 nan 0.000 0.437 37 Q N 3.954 123.610 119.800 -0.240 0.000 2.327 37 Q HA 0.228 4.567 4.340 -0.001 0.000 0.270 37 Q C -1.199 174.661 176.000 -0.233 0.000 1.022 37 Q CA -0.675 55.046 55.803 -0.137 0.000 0.773 37 Q CB 0.978 29.686 28.738 -0.050 0.000 1.251 37 Q HN 0.686 nan 8.270 nan 0.000 0.457 38 H N 1.315 120.358 119.070 -0.045 0.000 2.629 38 H HA 0.225 4.780 4.556 -0.001 0.000 0.357 38 H C -0.138 175.184 175.328 -0.011 0.000 1.121 38 H CA 0.162 56.195 56.048 -0.025 0.000 1.406 38 H CB 1.321 31.081 29.762 -0.004 0.000 1.456 38 H HN 0.750 nan 8.280 nan 0.000 0.579 39 A N 1.423 124.318 122.820 0.125 0.000 2.520 39 A HA 0.349 4.668 4.320 -0.001 0.000 0.245 39 A C 1.411 179.036 177.584 0.069 0.000 1.072 39 A CA 0.574 52.656 52.037 0.075 0.000 0.761 39 A CB -0.559 18.483 19.000 0.071 0.000 1.004 39 A HN 0.998 nan 8.150 nan 0.000 0.499 40 G N 1.661 110.487 108.800 0.043 0.000 2.148 40 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.254 40 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.254 40 G C -0.044 174.874 174.900 0.030 0.000 0.981 40 G CA 0.821 45.939 45.100 0.030 0.000 0.670 40 G HN 0.935 nan 8.290 nan 0.000 0.528 41 E N -0.864 119.363 120.200 0.044 0.000 2.416 41 E HA 0.725 5.074 4.350 -0.001 0.000 0.273 41 E C 0.349 176.968 176.600 0.032 0.000 0.935 41 E CA -0.405 56.023 56.400 0.047 0.000 0.784 41 E CB 1.668 31.418 29.700 0.082 0.000 1.301 41 E HN 0.733 nan 8.360 nan 0.000 0.454 42 A N 1.734 124.572 122.820 0.029 0.000 2.386 42 A HA 0.440 4.760 4.320 -0.001 0.000 0.248 42 A C -2.289 175.319 177.584 0.040 0.000 1.082 42 A CA -0.985 51.059 52.037 0.011 0.000 0.789 42 A CB -0.300 18.708 19.000 0.014 0.000 1.025 42 A HN 0.257 nan 8.150 nan 0.000 0.490 43 P HA 0.326 nan 4.420 nan 0.000 0.276 43 P C -0.188 177.255 177.300 0.238 0.000 1.230 43 P CA 0.023 63.183 63.100 0.099 0.000 0.776 43 P CB 1.047 32.740 31.700 -0.012 0.000 0.888 44 T N -0.107 114.635 114.554 0.314 0.000 2.912 44 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 44 T C -0.478 174.463 174.700 0.401 0.000 1.030 44 T CA -0.855 61.449 62.100 0.340 0.000 1.020 44 T CB 0.632 69.619 68.868 0.199 0.000 1.056 44 T HN 0.149 nan 8.240 nan 0.000 0.480 45 F N 2.329 122.369 119.950 0.150 0.000 2.484 45 F HA 0.464 4.990 4.527 -0.001 0.000 0.360 45 F C 0.222 175.986 175.800 -0.060 0.000 1.101 45 F CA -0.826 57.099 58.000 -0.125 0.000 1.251 45 F CB 0.293 39.273 39.000 -0.034 0.000 1.132 45 F HN 0.588 nan 8.300 nan 0.000 0.570 46 L N 3.141 123.799 121.223 -0.942 0.000 2.586 46 L HA 0.267 4.606 4.340 -0.001 0.000 0.204 46 L C -0.003 176.320 176.870 -0.912 0.000 1.053 46 L CA 0.449 54.879 54.840 -0.684 0.000 0.856 46 L CB 0.161 42.123 42.059 -0.161 0.000 1.192 46 L HN 0.711 nan 8.230 nan 0.000 0.484 47 S N -1.519 113.612 115.700 -0.947 0.000 2.543 47 S HA 0.386 4.855 4.470 -0.001 0.000 0.274 47 S C -1.608 172.983 174.600 -0.015 0.000 1.149 47 S CA -0.644 57.310 58.200 -0.410 0.000 0.866 47 S CB 1.651 64.805 63.200 -0.078 0.000 1.111 47 S HN 0.126 nan 8.310 nan 0.000 0.457 48 Y N 2.648 122.970 120.300 0.036 0.000 2.335 48 Y HA 0.658 5.207 4.550 -0.001 0.000 0.338 48 Y C -1.127 174.654 175.900 -0.200 0.000 0.977 48 Y CA -0.735 57.201 58.100 -0.274 0.000 1.114 48 Y CB 1.326 39.632 38.460 -0.257 0.000 1.182 48 Y HN 0.817 nan 8.280 nan 0.000 0.463 49 N N 5.611 123.815 118.700 -0.827 0.000 2.346 49 N HA 0.364 5.103 4.740 -0.001 0.000 0.289 49 N C -0.780 174.336 175.510 -0.656 0.000 1.027 49 N CA -0.412 52.275 53.050 -0.605 0.000 0.864 49 N CB 2.581 40.927 38.487 -0.234 0.000 1.370 49 N HN 0.635 nan 8.380 nan 0.000 0.481 50 V N 2.093 121.672 119.914 -0.557 0.000 3.264 50 V HA 0.281 4.401 4.120 -0.001 0.000 0.262 50 V C -0.322 175.720 176.094 -0.087 0.000 1.616 50 V CA 0.346 62.465 62.300 -0.303 0.000 1.033 50 V CB 0.468 32.036 31.823 -0.425 0.000 0.865 50 V HN 0.453 nan 8.190 nan 0.000 0.420 51 L N 1.352 122.487 121.223 -0.146 0.000 2.344 51 L HA 0.556 4.895 4.340 -0.001 0.000 0.272 51 L C -0.368 176.411 176.870 -0.151 0.000 1.035 51 L CA -0.765 54.014 54.840 -0.100 0.000 0.807 51 L CB 0.989 42.995 42.059 -0.089 0.000 1.237 51 L HN 0.112 nan 8.230 nan 0.000 0.442 52 D N 1.653 121.965 120.400 -0.147 0.000 2.424 52 D HA 0.477 5.116 4.640 -0.001 0.000 0.244 52 D C 0.380 176.531 176.300 -0.249 0.000 1.134 52 D CA 0.677 54.532 54.000 -0.242 0.000 0.881 52 D CB 1.508 42.205 40.800 -0.173 0.000 1.191 52 D HN 0.750 nan 8.370 nan 0.000 0.445 53 G N 0.213 108.764 108.800 -0.415 0.000 2.351 53 G HA2 0.180 4.139 3.960 -0.001 0.000 0.353 53 G HA3 0.180 4.139 3.960 -0.001 0.000 0.353 53 G C -1.928 172.851 174.900 -0.201 0.000 1.358 53 G CA -1.036 43.923 45.100 -0.235 0.000 0.995 53 G HN 0.405 nan 8.290 nan 0.000 0.611 54 L N 0.697 121.955 121.223 0.057 0.000 2.272 54 L HA 0.779 5.118 4.340 -0.001 0.000 0.289 54 L C -0.059 176.842 176.870 0.051 0.000 1.032 54 L CA -0.648 54.281 54.840 0.149 0.000 0.810 54 L CB 1.448 43.650 42.059 0.237 0.000 1.205 54 L HN 0.604 nan 8.230 nan 0.000 0.422 55 E N 4.999 125.214 120.200 0.024 0.000 2.145 55 E HA 0.248 4.597 4.350 -0.001 0.000 0.262 55 E C -1.187 175.428 176.600 0.026 0.000 0.883 55 E CA -0.347 56.060 56.400 0.012 0.000 0.748 55 E CB 1.016 30.707 29.700 -0.014 0.000 1.140 55 E HN 0.669 nan 8.360 nan 0.000 0.417 56 E N 3.298 123.518 120.200 0.032 0.000 2.227 56 E HA 0.210 4.560 4.350 -0.001 0.000 0.282 56 E C -0.327 176.295 176.600 0.036 0.000 1.015 56 E CA -0.312 56.111 56.400 0.038 0.000 0.823 56 E CB 1.464 31.186 29.700 0.037 0.000 1.081 56 E HN 0.174 nan 8.360 nan 0.000 0.396 57 K N 2.406 122.833 120.400 0.044 0.000 2.701 57 K HA 0.339 4.658 4.320 -0.001 0.000 0.212 57 K C -0.317 176.307 176.600 0.038 0.000 1.035 57 K CA 0.023 56.327 56.287 0.027 0.000 1.048 57 K CB 0.612 33.111 32.500 -0.002 0.000 1.234 57 K HN 0.743 nan 8.250 nan 0.000 0.540 62 F N 1.602 121.515 119.950 -0.061 0.000 2.458 62 F HA 0.623 5.149 4.527 -0.001 0.000 0.336 62 F C 0.370 176.118 175.800 -0.087 0.000 1.114 62 F CA -1.040 56.902 58.000 -0.098 0.000 0.987 62 F CB 2.241 41.178 39.000 -0.106 0.000 1.130 62 F HN -0.164 nan 8.300 nan 0.000 0.458 63 S N 1.149 116.863 115.700 0.023 0.000 2.532 63 S HA 0.687 5.156 4.470 -0.001 0.000 0.301 63 S C -0.717 173.868 174.600 -0.026 0.000 1.083 63 S CA -0.650 57.563 58.200 0.022 0.000 1.025 63 S CB 1.796 65.023 63.200 0.046 0.000 1.056 63 S HN 0.472 nan 8.310 nan 0.000 0.494 64 S N 1.979 117.668 115.700 -0.019 0.000 2.519 64 S HA 0.634 5.103 4.470 -0.001 0.000 0.309 64 S C -1.366 173.200 174.600 -0.057 0.000 1.100 64 S CA -0.493 57.672 58.200 -0.058 0.000 1.059 64 S CB 0.550 63.740 63.200 -0.016 0.000 1.008 64 S HN 0.554 nan 8.310 nan 0.000 0.478 65 F N 3.852 123.557 119.950 -0.408 0.000 2.508 65 F HA 0.822 5.348 4.527 -0.001 0.000 0.325 65 F C -1.214 174.338 175.800 -0.413 0.000 1.090 65 F CA -0.974 56.693 58.000 -0.556 0.000 0.945 65 F CB 1.123 39.365 39.000 -1.264 0.000 1.156 65 F HN 0.423 nan 8.300 nan 0.000 0.463 66 L N 4.134 124.778 121.223 -0.966 0.000 2.455 66 L HA 0.565 4.904 4.340 -0.001 0.000 0.264 66 L C -1.363 175.046 176.870 -0.767 0.000 0.968 66 L CA -0.159 54.302 54.840 -0.631 0.000 0.827 66 L CB 2.187 44.055 42.059 -0.318 0.000 1.317 66 L HN 0.520 nan 8.230 nan 0.000 0.407 67 S N 3.944 119.408 115.700 -0.393 0.000 2.667 67 S HA 0.483 4.952 4.470 -0.001 0.000 0.304 67 S C 0.926 175.424 174.600 -0.171 0.000 1.135 67 S CA -0.543 57.531 58.200 -0.210 0.000 1.125 67 S CB 0.657 63.890 63.200 0.055 0.000 0.996 67 S HN 0.808 nan 8.310 nan 0.000 0.474 68 R N 2.081 122.482 120.500 -0.165 0.000 2.081 68 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 68 R C 2.183 178.396 176.300 -0.146 0.000 1.131 68 R CA 1.908 57.908 56.100 -0.167 0.000 0.960 68 R CB -0.354 29.910 30.300 -0.061 0.000 0.856 68 R HN 0.599 nan 8.270 nan 0.000 0.436 69 S N 0.694 116.342 115.700 -0.087 0.000 2.383 69 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 69 S C 1.485 176.032 174.600 -0.089 0.000 1.030 69 S CA 1.220 59.382 58.200 -0.063 0.000 1.002 69 S CB 0.021 63.202 63.200 -0.032 0.000 0.829 69 S HN 0.210 nan 8.310 nan 0.000 0.467 70 K N 0.074 120.411 120.400 -0.106 0.000 2.358 70 K HA 0.247 4.566 4.320 -0.001 0.000 0.200 70 K C 0.942 177.413 176.600 -0.215 0.000 1.030 70 K CA 0.493 56.714 56.287 -0.109 0.000 1.097 70 K CB 0.446 32.924 32.500 -0.038 0.000 0.862 70 K HN 0.400 nan 8.250 nan 0.000 0.534 71 G N 2.428 110.984 108.800 -0.406 0.000 2.314 71 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.292 71 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.292 71 G C -0.652 173.844 174.900 -0.675 0.000 1.059 71 G CA 0.486 45.005 45.100 -0.969 0.000 0.982 71 G HN 0.334 nan 8.290 nan 0.000 0.505 72 Y N 0.207 120.251 120.300 -0.426 0.000 2.425 72 Y HA 0.729 5.279 4.550 -0.001 0.000 0.344 72 Y C -0.338 175.582 175.900 0.032 0.000 0.969 72 Y CA -1.409 56.621 58.100 -0.118 0.000 1.052 72 Y CB 2.374 40.834 38.460 0.001 0.000 1.215 72 Y HN 0.603 nan 8.280 nan 0.000 0.451 73 S N 5.966 121.452 115.700 -0.357 0.000 2.546 73 S HA 0.664 5.133 4.470 -0.001 0.000 0.272 73 S C -2.000 172.508 174.600 -0.153 0.000 1.140 73 S CA -0.490 57.560 58.200 -0.248 0.000 0.920 73 S CB 0.387 63.650 63.200 0.105 0.000 1.083 73 S HN 0.689 nan 8.310 nan 0.000 0.476 74 Y N 2.557 122.794 120.300 -0.105 0.000 2.562 74 Y HA 0.874 5.423 4.550 -0.001 0.000 0.343 74 Y C -1.261 174.534 175.900 -0.175 0.000 1.025 74 Y CA -1.748 56.333 58.100 -0.033 0.000 1.082 74 Y CB 0.872 39.252 38.460 -0.134 0.000 1.264 74 Y HN 0.532 nan 8.280 nan 0.000 0.478 75 L N 3.906 124.930 121.223 -0.332 0.000 2.305 75 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 75 L C -1.715 174.919 176.870 -0.393 0.000 1.013 75 L CA -0.855 53.562 54.840 -0.705 0.000 0.819 75 L CB 1.270 42.337 42.059 -1.653 0.000 1.227 75 L HN 0.800 nan 8.230 nan 0.000 0.417 76 L N 6.344 127.431 121.223 -0.227 0.000 2.280 76 L HA 0.547 4.886 4.340 -0.001 0.000 0.287 76 L C -1.227 175.406 176.870 -0.394 0.000 1.023 76 L CA -0.160 54.524 54.840 -0.259 0.000 0.819 76 L CB 1.009 43.005 42.059 -0.106 0.000 1.212 76 L HN 0.548 nan 8.230 nan 0.000 0.420 77 L N 5.338 126.246 121.223 -0.525 0.000 2.272 77 L HA 0.534 4.873 4.340 -0.001 0.000 0.289 77 L C -0.043 176.596 176.870 -0.385 0.000 1.032 77 L CA -0.680 53.762 54.840 -0.664 0.000 0.810 77 L CB 0.937 42.469 42.059 -0.879 0.000 1.205 77 L HN 0.565 nan 8.230 nan 0.000 0.422 78 K N 1.636 121.870 120.400 -0.277 0.000 2.139 78 K HA 0.391 4.710 4.320 -0.001 0.000 0.243 78 K C -0.161 176.372 176.600 -0.112 0.000 0.983 78 K CA -0.839 55.352 56.287 -0.159 0.000 0.890 78 K CB 1.110 33.550 32.500 -0.100 0.000 1.090 78 K HN 0.489 nan 8.250 nan 0.000 0.445 79 E N 0.806 120.958 120.200 -0.081 0.000 2.297 79 E HA -0.232 4.117 4.350 -0.001 0.000 0.228 79 E C -0.727 175.847 176.600 -0.043 0.000 1.213 79 E CA -0.071 56.300 56.400 -0.050 0.000 0.712 79 E CB -1.068 28.620 29.700 -0.020 0.000 1.202 79 E HN 0.214 nan 8.360 nan 0.000 0.376 80 L N 1.278 122.459 121.223 -0.070 0.000 2.578 80 L HA -0.079 4.260 4.340 -0.001 0.000 0.279 80 L C 0.713 177.576 176.870 -0.012 0.000 1.227 80 L CA 1.570 56.372 54.840 -0.063 0.000 0.900 80 L CB 0.349 42.355 42.059 -0.087 0.000 1.144 80 L HN 0.189 nan 8.230 nan 0.000 0.496 81 Q N 3.019 122.833 119.800 0.023 0.000 2.359 81 Q HA 0.307 4.646 4.340 -0.001 0.000 0.275 81 Q C 0.786 176.826 176.000 0.067 0.000 1.082 81 Q CA -1.012 54.821 55.803 0.050 0.000 0.849 81 Q CB 1.874 30.657 28.738 0.076 0.000 1.377 81 Q HN 0.499 nan 8.270 nan 0.000 0.452 82 M N 0.905 120.544 119.600 0.065 0.000 2.108 82 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 82 M C 1.774 178.139 176.300 0.109 0.000 1.066 82 M CA 1.903 57.247 55.300 0.073 0.000 1.107 82 M CB -1.067 31.566 32.600 0.055 0.000 1.356 82 M HN 0.628 nan 8.290 nan 0.000 0.406 83 K N -0.356 120.118 120.400 0.123 0.000 2.362 83 K HA -0.141 4.178 4.320 -0.001 0.000 0.200 83 K C 0.745 177.520 176.600 0.291 0.000 1.046 83 K CA 1.421 57.816 56.287 0.180 0.000 0.952 83 K CB -0.320 32.264 32.500 0.140 0.000 0.753 83 K HN 0.221 nan 8.250 nan 0.000 0.466 84 D N 1.317 121.860 120.400 0.238 0.000 2.348 84 D HA -0.048 4.591 4.640 -0.001 0.000 0.216 84 D C 0.157 176.621 176.300 0.272 0.000 0.970 84 D CA 0.503 54.674 54.000 0.286 0.000 0.889 84 D CB -0.001 40.905 40.800 0.176 0.000 0.912 84 D HN 0.103 nan 8.370 nan 0.000 0.524 85 S N 0.021 115.843 115.700 0.203 0.000 2.555 85 S HA 0.394 4.863 4.470 -0.001 0.000 0.293 85 S C -0.014 174.674 174.600 0.146 0.000 1.248 85 S CA 0.004 58.303 58.200 0.165 0.000 1.096 85 S CB -0.025 63.252 63.200 0.129 0.000 0.881 85 S HN 0.359 nan 8.310 nan 0.000 0.498 86 A N 3.517 126.384 122.820 0.078 0.000 2.441 86 A HA 0.565 4.884 4.320 -0.001 0.000 0.295 86 A C -0.587 176.919 177.584 -0.131 0.000 0.992 86 A CA -0.667 51.273 52.037 -0.161 0.000 0.603 86 A CB 0.361 18.963 19.000 -0.664 0.000 1.385 86 A HN 0.642 nan 8.150 nan 0.000 0.470 87 S N -0.978 114.583 115.700 -0.232 0.000 2.585 87 S HA 0.740 5.209 4.470 -0.001 0.000 0.277 87 S C -1.447 172.969 174.600 -0.307 0.000 1.241 87 S CA -0.085 58.059 58.200 -0.093 0.000 1.041 87 S CB 0.233 63.425 63.200 -0.012 0.000 0.987 87 S HN 0.595 nan 8.310 nan 0.000 0.512 88 Y N 3.322 123.727 120.300 0.174 0.000 2.331 88 Y HA 0.463 5.012 4.550 -0.001 0.000 0.334 88 Y C -0.233 175.921 175.900 0.424 0.000 0.960 88 Y CA -0.770 57.507 58.100 0.295 0.000 1.130 88 Y CB 1.195 39.800 38.460 0.242 0.000 1.164 88 Y HN 0.428 nan 8.280 nan 0.000 0.458 89 L N 3.582 125.146 121.223 0.568 0.000 2.289 89 L HA 0.459 4.799 4.340 -0.001 0.000 0.285 89 L C -0.369 176.703 176.870 0.337 0.000 1.049 89 L CA -0.659 54.473 54.840 0.487 0.000 0.804 89 L CB 1.226 43.618 42.059 0.556 0.000 1.195 89 L HN 0.647 nan 8.230 nan 0.000 0.428 90 c N 3.905 122.510 118.600 0.008 0.000 2.273 90 c HA 0.812 5.382 4.570 -0.001 0.000 0.328 90 c C 0.436 174.318 174.090 -0.346 0.000 1.275 90 c CA -0.416 55.613 56.329 -0.499 0.000 1.704 90 c CB -0.067 42.102 42.510 -0.569 0.000 2.326 90 c HN 0.885 nan 8.230 nan 0.000 0.517 91 A N 5.399 127.961 122.820 -0.430 0.000 2.343 91 A HA 0.814 5.134 4.320 -0.001 0.000 0.316 91 A C -1.133 176.291 177.584 -0.267 0.000 1.104 91 A CA -0.366 51.337 52.037 -0.556 0.000 0.768 91 A CB 1.290 19.704 19.000 -0.975 0.000 1.213 91 A HN 0.774 nan 8.150 nan 0.000 0.456 92 V N 2.639 122.416 119.914 -0.229 0.000 2.588 92 V HA 0.374 4.493 4.120 -0.001 0.000 0.304 92 V C -0.413 175.645 176.094 -0.060 0.000 1.042 92 V CA -0.457 61.760 62.300 -0.139 0.000 0.877 92 V CB 1.756 33.463 31.823 -0.194 0.000 0.996 92 V HN 0.979 nan 8.190 nan 0.000 0.425 93 Q N 2.925 122.711 119.800 -0.023 0.000 2.314 93 Q HA 0.778 5.117 4.340 -0.001 0.000 0.259 93 Q C -0.331 175.693 176.000 0.041 0.000 0.951 93 Q CA -0.249 55.575 55.803 0.035 0.000 0.909 93 Q CB 2.138 30.946 28.738 0.116 0.000 1.236 93 Q HN 0.919 nan 8.270 nan 0.000 0.444 94 A N 1.504 124.342 122.820 0.030 0.000 2.430 94 A HA 0.540 4.859 4.320 -0.001 0.000 0.300 94 A C 0.389 177.792 177.584 -0.302 0.000 1.124 94 A CA -0.641 51.404 52.037 0.012 0.000 0.766 94 A CB 1.582 20.601 19.000 0.031 0.000 1.328 94 A HN 0.682 nan 8.150 nan 0.000 0.424 95 S N 0.434 115.979 115.700 -0.259 0.000 2.383 95 S HA -0.052 4.417 4.470 -0.001 0.000 0.227 95 S C 2.124 176.537 174.600 -0.312 0.000 1.026 95 S CA 1.592 59.490 58.200 -0.503 0.000 0.981 95 S CB -0.546 62.603 63.200 -0.086 0.000 0.818 95 S HN 1.224 nan 8.310 nan 0.000 0.472 96 G N 1.788 110.503 108.800 -0.142 0.000 2.766 96 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.222 96 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.222 96 G C 1.190 176.029 174.900 -0.102 0.000 1.225 96 G CA 1.375 46.426 45.100 -0.081 0.000 0.784 96 G HN 0.601 nan 8.290 nan 0.000 0.631 97 G N -0.928 107.805 108.800 -0.113 0.000 2.561 97 G HA2 0.349 4.308 3.960 -0.001 0.000 0.208 97 G HA3 0.349 4.308 3.960 -0.001 0.000 0.208 97 G C 0.703 175.505 174.900 -0.164 0.000 1.510 97 G CA 1.475 46.515 45.100 -0.101 0.000 0.941 97 G HN 1.050 nan 8.290 nan 0.000 0.478 103 I N 2.986 123.582 120.570 0.044 0.000 2.312 103 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 103 I C -2.307 173.822 176.117 0.021 0.000 1.031 103 I CA -2.796 58.522 61.300 0.030 0.000 1.293 103 I CB 0.704 38.711 38.000 0.012 0.000 1.403 103 I HN -0.038 nan 8.210 nan 0.000 0.484 104 P HA -0.027 nan 4.420 nan 0.000 0.255 104 P C -0.442 176.838 177.300 -0.033 0.000 1.173 104 P CA 0.696 63.759 63.100 -0.061 0.000 0.780 104 P CB 0.058 31.690 31.700 -0.113 0.000 0.758 105 T N 4.652 119.154 114.554 -0.088 0.000 2.795 105 T HA 0.469 4.818 4.350 -0.001 0.000 0.282 105 T C -0.111 174.533 174.700 -0.093 0.000 0.980 105 T CA -0.143 61.961 62.100 0.006 0.000 1.012 105 T CB 0.301 69.175 68.868 0.010 0.000 0.936 105 T HN 0.047 nan 8.240 nan 0.000 0.457 106 F N 1.220 121.164 119.950 -0.010 0.000 2.422 106 F HA 0.595 5.121 4.527 -0.002 0.000 0.333 106 F C 1.237 177.043 175.800 0.010 0.000 1.095 106 F CA -0.567 57.429 58.000 -0.006 0.000 1.038 106 F CB 1.267 40.251 39.000 -0.027 0.000 1.156 106 F HN 0.692 nan 8.300 nan 0.000 0.483 107 G N 1.647 110.545 108.800 0.163 0.000 2.588 107 G HA2 0.223 4.183 3.960 -0.001 0.000 0.281 107 G HA3 0.223 4.183 3.960 -0.001 0.000 0.281 107 G C 0.639 175.637 174.900 0.163 0.000 1.236 107 G CA -0.684 44.496 45.100 0.133 0.000 0.969 107 G HN 0.737 nan 8.290 nan 0.000 0.504 108 R N -0.138 120.439 120.500 0.129 0.000 2.293 108 R HA 0.130 4.469 4.340 -0.001 0.000 0.219 108 R C 1.391 177.768 176.300 0.129 0.000 1.091 108 R CA 0.734 56.902 56.100 0.114 0.000 1.004 108 R CB -0.494 29.863 30.300 0.095 0.000 0.865 108 R HN 0.972 nan 8.270 nan 0.000 0.469 109 G N 0.127 109.029 108.800 0.170 0.000 2.733 109 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 109 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 109 G C -0.654 174.366 174.900 0.200 0.000 1.373 109 G CA -0.667 44.554 45.100 0.201 0.000 0.838 109 G HN 0.112 nan 8.290 nan 0.000 0.588 110 T N 0.842 115.547 114.554 0.252 0.000 2.815 110 T HA 0.573 4.922 4.350 -0.001 0.000 0.289 110 T C 0.414 175.246 174.700 0.221 0.000 1.000 110 T CA 0.391 62.629 62.100 0.228 0.000 0.958 110 T CB 1.477 70.502 68.868 0.261 0.000 0.944 110 T HN 1.302 nan 8.240 nan 0.000 0.442 111 S N 3.617 119.408 115.700 0.153 0.000 2.465 111 S HA 0.357 4.826 4.470 -0.001 0.000 0.280 111 S C -0.194 174.483 174.600 0.129 0.000 1.232 111 S CA -0.713 57.565 58.200 0.129 0.000 1.066 111 S CB -0.311 62.943 63.200 0.091 0.000 0.929 111 S HN 0.535 nan 8.310 nan 0.000 0.494 112 L N 7.327 128.651 121.223 0.168 0.000 2.287 112 L HA 0.638 4.977 4.340 -0.001 0.000 0.287 112 L C -0.928 175.979 176.870 0.061 0.000 1.022 112 L CA -0.272 54.634 54.840 0.111 0.000 0.814 112 L CB 1.043 43.188 42.059 0.143 0.000 1.217 112 L HN 0.661 nan 8.230 nan 0.000 0.420 113 I N 5.762 126.316 120.570 -0.026 0.000 2.336 113 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 113 I C -0.577 175.425 176.117 -0.192 0.000 0.991 113 I CA -0.747 60.497 61.300 -0.093 0.000 1.227 113 I CB 1.690 39.602 38.000 -0.146 0.000 1.366 113 I HN 0.252 nan 8.210 nan 0.000 0.466 114 V N 6.206 126.058 119.914 -0.103 0.000 2.350 114 V HA 0.244 4.363 4.120 -0.001 0.000 0.276 114 V C -0.134 175.946 176.094 -0.025 0.000 1.028 114 V CA -0.517 61.737 62.300 -0.076 0.000 0.860 114 V CB 0.619 32.446 31.823 0.006 0.000 0.990 114 V HN 0.620 nan 8.190 nan 0.000 0.453 115 H N 6.386 125.473 119.070 0.028 0.000 2.502 115 H HA 0.326 4.881 4.556 -0.002 0.000 0.327 115 H C -2.213 173.128 175.328 0.021 0.000 1.099 115 H CA -1.947 54.114 56.048 0.021 0.000 1.323 115 H CB 1.644 31.421 29.762 0.025 0.000 1.450 115 H HN 0.465 nan 8.280 nan 0.000 0.502 116 P HA -0.083 nan 4.420 nan 0.000 0.274 116 P C -1.008 176.334 177.300 0.069 0.000 1.231 116 P CA -0.164 62.971 63.100 0.058 0.000 0.790 116 P CB 0.811 32.492 31.700 -0.031 0.000 0.951 117 Y N 3.202 123.471 120.300 -0.051 0.000 2.452 117 Y HA 0.189 4.738 4.550 -0.002 0.000 0.348 117 Y C 0.197 176.037 175.900 -0.101 0.000 0.985 117 Y CA -0.475 57.590 58.100 -0.058 0.000 1.214 117 Y CB -0.054 38.380 38.460 -0.042 0.000 1.136 117 Y HN 0.139 nan 8.280 nan 0.000 0.523 118 I N 7.219 127.507 120.570 -0.471 0.000 2.281 118 I HA 0.051 4.220 4.170 -0.001 0.000 0.293 118 I C 1.014 176.815 176.117 -0.527 0.000 1.085 118 I CA -0.124 60.922 61.300 -0.423 0.000 1.257 118 I CB 0.839 38.637 38.000 -0.337 0.000 1.430 118 I HN 0.758 nan 8.210 nan 0.000 0.489 119 Q N 5.553 125.150 119.800 -0.339 0.000 1.993 119 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 119 Q C 0.154 176.062 176.000 -0.152 0.000 0.984 119 Q CA 1.887 57.570 55.803 -0.200 0.000 0.837 119 Q CB 0.292 29.014 28.738 -0.027 0.000 0.902 119 Q HN 0.573 nan 8.270 nan 0.000 0.423 120 N N 1.429 120.065 118.700 -0.106 0.000 2.804 120 N HA 0.272 5.011 4.740 -0.001 0.000 0.251 120 N C -2.665 172.813 175.510 -0.052 0.000 1.250 120 N CA -1.043 51.975 53.050 -0.053 0.000 0.820 120 N CB 1.326 39.816 38.487 0.004 0.000 1.156 120 N HN 0.247 nan 8.380 nan 0.000 0.512 121 P HA 0.130 nan 4.420 nan 0.000 0.267 121 P C -0.653 176.644 177.300 -0.004 0.000 1.205 121 P CA 0.200 63.263 63.100 -0.062 0.000 0.765 121 P CB 1.022 32.682 31.700 -0.067 0.000 0.828 122 D N 3.521 123.933 120.400 0.019 0.000 2.468 122 D HA 0.299 4.939 4.640 -0.001 0.000 0.272 122 D C -2.517 173.829 176.300 0.076 0.000 1.221 122 D CA -2.072 51.960 54.000 0.054 0.000 0.860 122 D CB 0.203 41.047 40.800 0.073 0.000 1.190 122 D HN 0.089 nan 8.370 nan 0.000 0.509 123 P HA 0.396 nan 4.420 nan 0.000 0.268 123 P C -1.088 176.296 177.300 0.140 0.000 1.204 123 P CA -0.179 63.031 63.100 0.184 0.000 0.768 123 P CB 1.359 33.212 31.700 0.255 0.000 0.842 124 A N 2.466 125.369 122.820 0.138 0.000 2.612 124 A HA 0.637 4.956 4.320 -0.001 0.000 0.293 124 A C -1.499 175.971 177.584 -0.190 0.000 1.075 124 A CA -0.523 51.437 52.037 -0.129 0.000 0.680 124 A CB 1.276 20.082 19.000 -0.323 0.000 1.279 124 A HN 0.257 nan 8.150 nan 0.000 0.411 125 V N 1.499 121.171 119.914 -0.403 0.000 2.487 125 V HA 0.623 4.742 4.120 -0.001 0.000 0.298 125 V C -1.344 174.502 176.094 -0.412 0.000 1.028 125 V CA -0.392 61.741 62.300 -0.279 0.000 0.860 125 V CB 1.040 32.783 31.823 -0.133 0.000 0.991 125 V HN 0.768 nan 8.190 nan 0.000 0.427 126 Y N 1.893 122.270 120.300 0.128 0.000 2.536 126 Y HA 0.625 5.175 4.550 -0.001 0.000 0.347 126 Y C 0.095 176.069 175.900 0.123 0.000 1.000 126 Y CA -0.938 57.224 58.100 0.103 0.000 1.051 126 Y CB 1.859 40.373 38.460 0.090 0.000 1.259 126 Y HN 0.592 nan 8.280 nan 0.000 0.468 127 Q N 1.980 121.939 119.800 0.265 0.000 2.307 127 Q HA 0.650 4.989 4.340 -0.001 0.000 0.262 127 Q C -2.046 174.056 176.000 0.171 0.000 0.961 127 Q CA -0.710 55.211 55.803 0.197 0.000 0.882 127 Q CB 0.825 29.643 28.738 0.133 0.000 1.264 127 Q HN 0.647 nan 8.270 nan 0.000 0.446 128 L N 3.232 124.554 121.223 0.166 0.000 2.325 128 L HA 0.598 4.938 4.340 -0.001 0.000 0.278 128 L C -0.225 176.708 176.870 0.104 0.000 1.023 128 L CA -0.445 54.467 54.840 0.120 0.000 0.811 128 L CB 1.734 43.863 42.059 0.116 0.000 1.249 128 L HN 0.583 nan 8.230 nan 0.000 0.431 129 R N 0.314 120.858 120.500 0.074 0.000 2.540 129 R HA 0.394 4.733 4.340 -0.001 0.000 0.287 129 R C -0.814 175.514 176.300 0.047 0.000 0.980 129 R CA -0.933 55.206 56.100 0.064 0.000 0.966 129 R CB 1.233 31.565 30.300 0.053 0.000 1.106 129 R HN 0.545 nan 8.270 nan 0.000 0.480 130 D N -0.084 120.342 120.400 0.043 0.000 2.357 130 D HA -0.024 4.616 4.640 -0.001 0.000 0.242 130 D C 0.913 177.225 176.300 0.020 0.000 1.153 130 D CA 0.366 54.382 54.000 0.026 0.000 0.918 130 D CB 1.427 42.242 40.800 0.025 0.000 1.181 130 D HN 0.321 nan 8.370 nan 0.000 0.435 131 S N 1.563 117.269 115.700 0.011 0.000 2.329 131 S HA -0.074 4.395 4.470 -0.001 0.000 0.215 131 S C 0.284 174.890 174.600 0.010 0.000 1.031 131 S CA 0.591 58.796 58.200 0.008 0.000 0.985 131 S CB -0.252 62.949 63.200 0.002 0.000 0.917 131 S HN 0.462 nan 8.310 nan 0.000 0.441 132 K N 1.485 121.890 120.400 0.008 0.000 2.524 132 K HA 0.173 4.492 4.320 -0.001 0.000 0.279 132 K C 0.373 176.982 176.600 0.015 0.000 0.993 132 K CA 0.502 56.794 56.287 0.009 0.000 1.030 132 K CB 0.800 33.304 32.500 0.007 0.000 0.891 132 K HN 0.375 nan 8.250 nan 0.000 0.488 133 S N -0.301 115.409 115.700 0.016 0.000 3.070 133 S HA -0.109 4.360 4.470 -0.001 0.000 0.092 133 S C 0.549 175.158 174.600 0.016 0.000 0.661 133 S CA 0.457 58.665 58.200 0.013 0.000 1.475 133 S CB -0.584 62.623 63.200 0.011 0.000 0.895 133 S HN 0.684 nan 8.310 nan 0.000 0.321 134 S N 0.700 116.412 115.700 0.020 0.000 2.631 134 S HA 0.235 4.704 4.470 -0.001 0.000 0.248 134 S C -1.201 173.417 174.600 0.029 0.000 0.949 134 S CA -0.088 58.126 58.200 0.023 0.000 1.470 134 S CB 0.315 63.528 63.200 0.020 0.000 1.248 134 S HN 0.409 nan 8.310 nan 0.000 0.662 135 D N 2.008 122.425 120.400 0.029 0.000 2.253 135 D HA 0.481 5.120 4.640 -0.001 0.000 0.249 135 D C 0.064 176.391 176.300 0.045 0.000 1.049 135 D CA 0.135 54.156 54.000 0.036 0.000 0.929 135 D CB 1.137 41.954 40.800 0.028 0.000 1.176 135 D HN 0.241 nan 8.370 nan 0.000 0.437 136 K N -0.006 120.431 120.400 0.061 0.000 1.995 136 K HA 0.410 4.729 4.320 -0.001 0.000 0.244 136 K C 0.194 176.855 176.600 0.102 0.000 1.045 136 K CA -0.643 55.691 56.287 0.079 0.000 0.905 136 K CB 0.694 33.246 32.500 0.087 0.000 1.543 136 K HN 0.544 nan 8.250 nan 0.000 0.609 137 S N -0.478 115.305 115.700 0.139 0.000 2.647 137 S HA 0.622 5.091 4.470 -0.001 0.000 0.284 137 S C -0.340 174.399 174.600 0.231 0.000 1.134 137 S CA -0.596 57.701 58.200 0.162 0.000 1.027 137 S CB 1.318 64.615 63.200 0.161 0.000 1.180 137 S HN 0.310 nan 8.310 nan 0.000 0.521 138 V N -1.095 118.973 119.914 0.257 0.000 3.147 138 V HA 0.507 4.626 4.120 -0.001 0.000 0.299 138 V C -1.394 174.911 176.094 0.351 0.000 1.302 138 V CA -0.847 61.658 62.300 0.341 0.000 1.015 138 V CB 1.524 33.493 31.823 0.245 0.000 1.086 138 V HN 1.282 nan 8.190 nan 0.000 0.437 139 c N 4.765 123.631 118.600 0.444 0.000 2.366 139 c HA 0.803 5.372 4.570 -0.001 0.000 0.345 139 c C -0.321 174.063 174.090 0.488 0.000 1.209 139 c CA -0.663 55.931 56.329 0.442 0.000 2.050 139 c CB 0.863 43.675 42.510 0.502 0.000 2.359 139 c HN 0.764 nan 8.230 nan 0.000 0.527 140 L N 3.199 124.676 121.223 0.424 0.000 2.372 140 L HA 0.594 4.933 4.340 -0.001 0.000 0.274 140 L C -1.062 175.983 176.870 0.292 0.000 0.988 140 L CA -0.167 54.899 54.840 0.378 0.000 0.833 140 L CB 0.639 42.890 42.059 0.320 0.000 1.236 140 L HN 0.629 nan 8.230 nan 0.000 0.410 141 F N 4.671 124.571 119.950 -0.084 0.000 2.405 141 F HA 0.731 5.257 4.527 -0.002 0.000 0.355 141 F C -0.023 175.849 175.800 0.119 0.000 1.121 141 F CA -0.138 57.650 58.000 -0.353 0.000 1.112 141 F CB 1.049 39.285 39.000 -1.274 0.000 1.126 141 F HN 0.615 nan 8.300 nan 0.000 0.481 142 T N 3.723 118.316 114.554 0.066 0.000 2.841 142 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 142 T C -0.679 173.950 174.700 -0.119 0.000 1.166 142 T CA -0.358 61.715 62.100 -0.045 0.000 1.007 142 T CB 1.059 69.992 68.868 0.108 0.000 1.253 142 T HN 0.578 nan 8.240 nan 0.000 0.511 143 D N 0.223 120.462 120.400 -0.267 0.000 3.059 143 D HA -0.145 4.494 4.640 -0.001 0.000 0.220 143 D C -0.045 176.126 176.300 -0.215 0.000 1.169 143 D CA 1.376 55.264 54.000 -0.187 0.000 0.902 143 D CB -1.778 39.044 40.800 0.038 0.000 1.116 143 D HN 0.511 nan 8.370 nan 0.000 0.417 144 F N 0.890 120.647 119.950 -0.321 0.000 2.370 144 F HA 0.387 4.913 4.527 -0.001 0.000 0.324 144 F C 1.039 176.694 175.800 -0.242 0.000 1.116 144 F CA -1.396 56.427 58.000 -0.295 0.000 1.123 144 F CB 0.502 39.215 39.000 -0.478 0.000 1.238 144 F HN -0.191 nan 8.300 nan 0.000 0.536 145 D N 0.551 120.957 120.400 0.009 0.000 2.368 145 D HA -0.022 4.617 4.640 -0.001 0.000 0.240 145 D C 0.501 176.764 176.300 -0.063 0.000 1.169 145 D CA -0.194 53.751 54.000 -0.091 0.000 0.906 145 D CB 1.371 42.129 40.800 -0.071 0.000 1.187 145 D HN 0.638 nan 8.370 nan 0.000 0.435 146 S N 0.632 116.222 115.700 -0.183 0.000 2.507 146 S HA -0.144 4.325 4.470 -0.001 0.000 0.235 146 S C 1.242 175.632 174.600 -0.350 0.000 0.988 146 S CA 0.748 58.765 58.200 -0.305 0.000 0.944 146 S CB -0.095 62.885 63.200 -0.368 0.000 0.762 146 S HN 0.459 nan 8.310 nan 0.000 0.526 147 Q N 0.929 120.638 119.800 -0.152 0.000 2.320 147 Q HA 0.208 4.547 4.340 -0.001 0.000 0.201 147 Q C -0.056 175.938 176.000 -0.010 0.000 0.910 147 Q CA 0.215 55.969 55.803 -0.082 0.000 0.946 147 Q CB 0.137 28.858 28.738 -0.029 0.000 1.062 147 Q HN 0.214 nan 8.270 nan 0.000 0.503 148 T N 1.707 116.281 114.554 0.035 0.000 2.761 148 T HA 0.206 4.555 4.350 -0.001 0.000 0.296 148 T C 0.102 174.819 174.700 0.028 0.000 0.934 148 T CA -0.512 61.611 62.100 0.037 0.000 1.091 148 T CB 0.305 69.189 68.868 0.026 0.000 0.896 148 T HN 0.192 nan 8.240 nan 0.000 0.515 149 N N 2.283 120.997 118.700 0.024 0.000 2.530 149 N HA 0.218 4.957 4.740 -0.001 0.000 0.273 149 N C -0.713 174.819 175.510 0.037 0.000 1.173 149 N CA -0.316 52.760 53.050 0.044 0.000 0.967 149 N CB 1.374 39.888 38.487 0.044 0.000 1.109 149 N HN 0.251 nan 8.380 nan 0.000 0.453 150 V N 2.165 122.125 119.914 0.076 0.000 2.328 150 V HA 0.097 4.216 4.120 -0.001 0.000 0.278 150 V C 0.221 176.380 176.094 0.110 0.000 1.021 150 V CA -0.623 61.745 62.300 0.114 0.000 0.838 150 V CB 1.032 32.960 31.823 0.176 0.000 0.999 150 V HN 0.647 nan 8.190 nan 0.000 0.447 151 S N 4.763 120.516 115.700 0.090 0.000 2.573 151 S HA 0.224 4.693 4.470 -0.001 0.000 0.277 151 S C 0.115 174.745 174.600 0.050 0.000 1.346 151 S CA -0.543 57.688 58.200 0.052 0.000 1.034 151 S CB 0.682 63.895 63.200 0.022 0.000 0.879 151 S HN 0.685 nan 8.310 nan 0.000 0.528 152 Q N 0.769 120.583 119.800 0.023 0.000 2.162 152 Q HA 0.442 4.781 4.340 -0.001 0.000 0.197 152 Q C 0.431 176.403 176.000 -0.047 0.000 1.013 152 Q CA -0.420 55.386 55.803 0.004 0.000 1.040 152 Q CB 0.351 29.098 28.738 0.015 0.000 1.114 152 Q HN 0.671 nan 8.270 nan 0.000 0.547 153 S N -0.005 115.650 115.700 -0.075 0.000 2.600 153 S HA 0.321 4.791 4.470 -0.001 0.000 0.265 153 S C -0.011 174.521 174.600 -0.113 0.000 1.325 153 S CA -0.210 57.908 58.200 -0.137 0.000 1.002 153 S CB 0.626 63.714 63.200 -0.188 0.000 0.921 153 S HN 0.259 nan 8.310 nan 0.000 0.554 154 K N -0.310 120.006 120.400 -0.140 0.000 2.430 154 K HA 0.307 4.626 4.320 -0.001 0.000 0.268 154 K C -0.327 176.189 176.600 -0.140 0.000 1.043 154 K CA -0.263 55.957 56.287 -0.112 0.000 0.899 154 K CB 1.293 33.742 32.500 -0.086 0.000 1.472 154 K HN 0.666 nan 8.250 nan 0.000 0.451 155 D N -0.638 119.697 120.400 -0.109 0.000 2.979 155 D HA -0.352 4.287 4.640 -0.001 0.000 0.208 155 D C 0.399 176.616 176.300 -0.139 0.000 1.122 155 D CA 2.017 55.949 54.000 -0.112 0.000 0.992 155 D CB -1.113 39.621 40.800 -0.110 0.000 1.117 155 D HN 0.548 nan 8.370 nan 0.000 0.397 156 S N -1.601 113.997 115.700 -0.171 0.000 2.061 156 S HA -0.330 4.139 4.470 -0.001 0.000 0.236 156 S C 0.871 175.282 174.600 -0.315 0.000 1.096 156 S CA 1.675 59.767 58.200 -0.180 0.000 1.537 156 S CB -1.867 61.277 63.200 -0.094 0.000 1.961 156 S HN 0.550 nan 8.310 nan 0.000 0.571 157 D N 0.971 121.161 120.400 -0.350 0.000 2.363 157 D HA 0.180 4.819 4.640 -0.001 0.000 0.220 157 D C 0.623 176.396 176.300 -0.878 0.000 0.994 157 D CA 1.011 54.725 54.000 -0.476 0.000 0.890 157 D CB 0.164 40.788 40.800 -0.292 0.000 0.906 157 D HN 0.464 nan 8.370 nan 0.000 0.530 158 V N 0.704 120.101 119.914 -0.861 0.000 2.630 158 V HA 0.305 4.424 4.120 -0.001 0.000 0.305 158 V C -0.758 174.646 176.094 -1.150 0.000 1.046 158 V CA -0.789 60.919 62.300 -0.987 0.000 0.934 158 V CB 1.311 32.793 31.823 -0.568 0.000 1.003 158 V HN -0.066 nan 8.190 nan 0.000 0.451 159 Y N 3.304 123.138 120.300 -0.777 0.000 2.373 159 Y HA 0.674 5.223 4.550 -0.001 0.000 0.336 159 Y C -0.330 175.137 175.900 -0.722 0.000 0.979 159 Y CA -1.176 56.411 58.100 -0.855 0.000 1.080 159 Y CB 1.379 39.009 38.460 -1.384 0.000 1.190 159 Y HN 0.304 nan 8.280 nan 0.000 0.446 160 I N 3.158 123.599 120.570 -0.215 0.000 2.404 160 I HA 0.358 4.527 4.170 -0.001 0.000 0.293 160 I C 0.323 176.521 176.117 0.135 0.000 0.992 160 I CA -0.763 60.522 61.300 -0.026 0.000 1.149 160 I CB 1.739 39.721 38.000 -0.030 0.000 1.315 160 I HN 0.700 nan 8.210 nan 0.000 0.446 161 T N 1.167 115.898 114.554 0.296 0.000 2.918 161 T HA 0.321 4.670 4.350 -0.001 0.000 0.283 161 T C 0.156 175.016 174.700 0.268 0.000 1.001 161 T CA -0.703 61.576 62.100 0.299 0.000 1.041 161 T CB 1.568 70.649 68.868 0.355 0.000 1.028 161 T HN 0.422 nan 8.240 nan 0.000 0.511 162 D N 1.256 121.786 120.400 0.217 0.000 2.362 162 D HA 0.096 4.735 4.640 -0.001 0.000 0.238 162 D C 0.594 177.033 176.300 0.232 0.000 1.212 162 D CA -0.003 54.119 54.000 0.203 0.000 0.902 162 D CB 0.672 41.570 40.800 0.163 0.000 1.180 162 D HN 0.744 nan 8.370 nan 0.000 0.445 163 K N -0.605 119.939 120.400 0.239 0.000 2.258 163 K HA 0.297 4.616 4.320 -0.001 0.000 0.264 163 K C -0.593 176.105 176.600 0.164 0.000 1.007 163 K CA -0.587 55.855 56.287 0.257 0.000 0.941 163 K CB 0.965 33.669 32.500 0.340 0.000 0.966 163 K HN 0.354 nan 8.250 nan 0.000 0.480 164 C N 2.346 121.710 119.300 0.106 0.000 2.811 164 C HA 0.414 4.873 4.460 -0.001 0.000 0.352 164 C C -1.167 173.827 174.990 0.006 0.000 1.098 164 C CA -0.651 58.409 59.018 0.070 0.000 1.295 164 C CB 1.014 28.806 27.740 0.087 0.000 1.758 164 C HN 0.682 nan 8.230 nan 0.000 0.488 165 V N 6.617 126.534 119.914 0.005 0.000 2.383 165 V HA 0.482 4.601 4.120 -0.001 0.000 0.275 165 V C 0.139 176.225 176.094 -0.014 0.000 1.036 165 V CA -0.250 62.029 62.300 -0.034 0.000 0.889 165 V CB 0.846 32.660 31.823 -0.016 0.000 0.985 165 V HN 0.812 nan 8.190 nan 0.000 0.459 166 L N 1.889 123.097 121.223 -0.026 0.000 2.331 166 L HA 0.879 5.218 4.340 -0.001 0.000 0.275 166 L C -0.505 176.371 176.870 0.010 0.000 1.022 166 L CA -0.384 54.459 54.840 0.006 0.000 0.812 166 L CB 1.381 43.455 42.059 0.024 0.000 1.257 166 L HN 0.464 nan 8.230 nan 0.000 0.435 167 D N 3.174 123.591 120.400 0.028 0.000 2.453 167 D HA 0.383 5.022 4.640 -0.001 0.000 0.238 167 D C -0.770 175.571 176.300 0.067 0.000 1.088 167 D CA -0.254 53.769 54.000 0.037 0.000 0.854 167 D CB 0.965 41.779 40.800 0.024 0.000 1.076 167 D HN 0.672 nan 8.370 nan 0.000 0.533 168 M N 4.254 123.927 119.600 0.123 0.000 3.011 168 M HA 0.217 4.696 4.480 -0.001 0.000 0.292 168 M C 1.467 177.826 176.300 0.099 0.000 1.440 168 M CA -0.198 55.174 55.300 0.120 0.000 1.552 168 M CB 0.543 33.244 32.600 0.168 0.000 1.187 168 M HN 0.240 nan 8.290 nan 0.000 0.520 169 R N 0.320 120.857 120.500 0.061 0.000 2.103 169 R HA -0.162 4.177 4.340 -0.001 0.000 0.242 169 R C 2.419 178.746 176.300 0.045 0.000 1.142 169 R CA 2.044 58.173 56.100 0.048 0.000 0.960 169 R CB -0.436 29.883 30.300 0.032 0.000 0.858 169 R HN 0.722 nan 8.270 nan 0.000 0.439 170 S N 0.854 116.575 115.700 0.036 0.000 2.359 170 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 170 S C 1.893 176.512 174.600 0.032 0.000 1.035 170 S CA 1.423 59.638 58.200 0.025 0.000 1.018 170 S CB -0.215 62.992 63.200 0.012 0.000 0.876 170 S HN 0.238 nan 8.310 nan 0.000 0.448 171 M N 0.957 120.584 119.600 0.046 0.000 2.495 171 M HA 0.268 4.747 4.480 -0.001 0.000 0.237 171 M C 0.222 176.591 176.300 0.115 0.000 1.131 171 M CA 0.440 55.775 55.300 0.059 0.000 1.032 171 M CB -0.448 32.164 32.600 0.020 0.000 1.513 171 M HN 0.233 nan 8.290 nan 0.000 0.488 172 D N 0.843 121.309 120.400 0.110 0.000 2.746 172 D HA -0.237 4.402 4.640 -0.001 0.000 0.241 172 D C -1.151 175.243 176.300 0.157 0.000 1.140 172 D CA 0.509 54.571 54.000 0.104 0.000 0.707 172 D CB -0.719 40.124 40.800 0.073 0.000 1.034 172 D HN 0.365 nan 8.370 nan 0.000 0.423 173 F N 1.188 121.136 119.950 -0.004 0.000 2.499 173 F HA 0.452 4.978 4.527 -0.001 0.000 0.333 173 F C -0.403 175.384 175.800 -0.021 0.000 1.138 173 F CA -0.781 57.211 58.000 -0.013 0.000 0.945 173 F CB 0.982 39.971 39.000 -0.018 0.000 1.181 173 F HN -0.202 nan 8.300 nan 0.000 0.435 174 K N 3.929 124.049 120.400 -0.468 0.000 2.156 174 K HA 0.757 5.077 4.320 -0.001 0.000 0.254 174 K C -0.945 175.295 176.600 -0.599 0.000 0.950 174 K CA -0.815 55.255 56.287 -0.361 0.000 0.849 174 K CB 1.997 34.367 32.500 -0.217 0.000 1.100 174 K HN 0.662 nan 8.250 nan 0.000 0.434 175 S N 1.105 116.603 115.700 -0.338 0.000 2.547 175 S HA 0.397 4.866 4.470 -0.001 0.000 0.270 175 S C -1.042 173.371 174.600 -0.313 0.000 1.150 175 S CA -1.197 56.800 58.200 -0.338 0.000 0.850 175 S CB 1.235 64.353 63.200 -0.137 0.000 1.118 175 S HN 0.503 nan 8.310 nan 0.000 0.461 176 N N 1.144 119.527 118.700 -0.529 0.000 2.482 176 N HA 0.752 5.491 4.740 -0.001 0.000 0.279 176 N C -0.820 174.285 175.510 -0.675 0.000 1.182 176 N CA -0.360 52.283 53.050 -0.679 0.000 0.969 176 N CB 1.737 39.517 38.487 -1.177 0.000 1.201 176 N HN 0.971 nan 8.380 nan 0.000 0.523 177 S N -1.412 114.086 115.700 -0.337 0.000 2.563 177 S HA 0.690 5.159 4.470 -0.001 0.000 0.279 177 S C -1.243 173.493 174.600 0.226 0.000 1.155 177 S CA -1.061 57.125 58.200 -0.024 0.000 0.928 177 S CB 1.161 64.373 63.200 0.019 0.000 1.107 177 S HN 0.702 nan 8.310 nan 0.000 0.462 178 A N 1.935 124.971 122.820 0.361 0.000 2.330 178 A HA 0.945 5.264 4.320 -0.001 0.000 0.329 178 A C -0.785 177.102 177.584 0.505 0.000 1.135 178 A CA -0.967 51.327 52.037 0.429 0.000 0.817 178 A CB 1.529 20.835 19.000 0.510 0.000 1.269 178 A HN 1.298 nan 8.150 nan 0.000 0.469 179 V N 0.358 120.609 119.914 0.562 0.000 2.588 179 V HA 0.732 4.851 4.120 -0.001 0.000 0.304 179 V C 0.105 176.579 176.094 0.633 0.000 1.042 179 V CA -0.236 62.423 62.300 0.598 0.000 0.877 179 V CB 1.462 33.563 31.823 0.463 0.000 0.996 179 V HN 1.337 nan 8.190 nan 0.000 0.425 180 A N 4.698 127.877 122.820 0.599 0.000 2.356 180 A HA 0.973 5.292 4.320 -0.001 0.000 0.310 180 A C -1.271 176.608 177.584 0.492 0.000 1.075 180 A CA -0.576 51.637 52.037 0.292 0.000 0.746 180 A CB 1.209 20.090 19.000 -0.198 0.000 1.221 180 A HN 1.305 nan 8.150 nan 0.000 0.443 181 W N 1.071 122.407 121.300 0.061 0.000 3.167 181 W HA 0.794 5.454 4.660 -0.001 0.000 0.324 181 W C -0.841 175.489 176.519 -0.315 0.000 1.230 181 W CA -0.656 56.677 57.345 -0.019 0.000 1.184 181 W CB 1.225 30.743 29.460 0.098 0.000 1.414 181 W HN 0.694 nan 8.180 nan 0.000 0.551 182 S N 0.481 115.909 115.700 -0.452 0.000 2.541 182 S HA 0.360 4.829 4.470 -0.001 0.000 0.280 182 S C -0.453 174.039 174.600 -0.180 0.000 1.112 182 S CA -0.833 56.964 58.200 -0.672 0.000 0.925 182 S CB 1.215 63.605 63.200 -1.350 0.000 1.067 182 S HN 0.655 nan 8.310 nan 0.000 0.479 183 N N 1.733 120.371 118.700 -0.104 0.000 2.322 183 N HA 0.115 4.854 4.740 -0.001 0.000 0.216 183 N C -0.443 175.058 175.510 -0.015 0.000 1.144 183 N CA -0.052 53.019 53.050 0.035 0.000 0.830 183 N CB 0.156 38.716 38.487 0.121 0.000 1.034 183 N HN 0.509 nan 8.380 nan 0.000 0.484 184 K N -0.835 119.523 120.400 -0.069 0.000 2.328 184 K HA 0.374 4.693 4.320 -0.001 0.000 0.246 184 K C 0.848 177.469 176.600 0.034 0.000 0.955 184 K CA -0.777 55.494 56.287 -0.027 0.000 0.817 184 K CB 1.646 34.111 32.500 -0.058 0.000 1.208 184 K HN -0.156 nan 8.250 nan 0.000 0.432 185 S N 0.575 116.303 115.700 0.048 0.000 2.348 185 S HA -0.217 4.252 4.470 -0.001 0.000 0.221 185 S C 0.740 175.402 174.600 0.102 0.000 1.033 185 S CA 1.377 59.620 58.200 0.072 0.000 1.010 185 S CB -0.677 62.552 63.200 0.049 0.000 0.891 185 S HN 0.840 nan 8.310 nan 0.000 0.442 186 D N 0.892 121.342 120.400 0.083 0.000 2.429 186 D HA 0.288 4.927 4.640 -0.001 0.000 0.253 186 D C -1.000 175.410 176.300 0.183 0.000 1.294 186 D CA 0.003 54.057 54.000 0.090 0.000 1.063 186 D CB -1.001 39.829 40.800 0.050 0.000 1.096 186 D HN 0.368 nan 8.370 nan 0.000 0.516 187 F N 2.484 122.425 119.950 -0.016 0.000 2.651 187 F HA 0.536 5.062 4.527 -0.002 0.000 0.329 187 F C -1.603 174.194 175.800 -0.006 0.000 1.186 187 F CA -0.682 57.303 58.000 -0.024 0.000 1.046 187 F CB 1.082 40.066 39.000 -0.026 0.000 1.296 187 F HN 0.260 nan 8.300 nan 0.000 0.497 188 A N 3.816 126.236 122.820 -0.667 0.000 2.386 188 A HA 0.528 4.847 4.320 -0.001 0.000 0.311 188 A C 0.051 177.181 177.584 -0.757 0.000 1.068 188 A CA -0.605 51.098 52.037 -0.558 0.000 0.743 188 A CB 1.042 19.890 19.000 -0.254 0.000 1.258 188 A HN 0.992 nan 8.150 nan 0.000 0.429 189 c N 1.123 119.437 118.600 -0.476 0.000 2.456 189 c HA 0.123 4.693 4.570 -0.001 0.000 0.279 189 c C 2.855 176.863 174.090 -0.137 0.000 1.427 189 c CA 1.122 57.283 56.329 -0.280 0.000 1.778 189 c CB -1.456 41.026 42.510 -0.046 0.000 1.842 189 c HN 0.925 nan 8.230 nan 0.000 0.531 190 A N 2.187 124.916 122.820 -0.152 0.000 2.015 190 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 190 A C 1.814 179.335 177.584 -0.105 0.000 1.163 190 A CA 1.763 53.736 52.037 -0.106 0.000 0.646 190 A CB -0.666 18.277 19.000 -0.095 0.000 0.806 190 A HN 0.890 nan 8.150 nan 0.000 0.448 191 N N -1.314 117.301 118.700 -0.142 0.000 2.203 191 N HA 0.329 5.068 4.740 -0.001 0.000 0.207 191 N C 1.417 176.850 175.510 -0.127 0.000 1.130 191 N CA 0.628 53.607 53.050 -0.117 0.000 0.861 191 N CB 0.256 38.681 38.487 -0.103 0.000 1.005 191 N HN 0.261 nan 8.380 nan 0.000 0.507 192 A N 1.232 123.949 122.820 -0.171 0.000 1.898 192 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 192 A C 0.793 178.123 177.584 -0.422 0.000 1.181 192 A CA 0.843 52.729 52.037 -0.251 0.000 0.620 192 A CB -0.617 18.198 19.000 -0.307 0.000 0.819 192 A HN 0.310 nan 8.150 nan 0.000 0.442 193 F N 0.433 120.286 119.950 -0.162 0.000 2.925 193 F HA 0.263 4.789 4.527 -0.002 0.000 0.302 193 F C 0.818 176.482 175.800 -0.226 0.000 1.189 193 F CA -0.856 57.005 58.000 -0.231 0.000 1.346 193 F CB -0.330 38.387 39.000 -0.471 0.000 0.954 193 F HN 0.141 nan 8.300 nan 0.000 0.506 194 N N 0.000 118.663 118.700 -0.061 0.000 1.763 194 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 194 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 194 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667