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 3ib6_1_C DATA FIRST_RESID 2 DATA SEQUENCE LTHVIWDMGE TLNTVPNTRY DHHPLDTYPE VVLRKNAKET LEKVKQLGFK DATA SEQUENCE QAILSNTATS DTEVIKRVLT NFGIIDYFDF IYASNSELQP GKMEKPDKTI DATA SEQUENCE FDFTLNALQI DKTEAVMVGN TFESDIIGAN RAGIHAIWLQ NPEVCLQDER DATA SEQUENCE LPLVAPPFVI PVWDLADVPE ALLLLKKI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.057 176.870 0.311 0.000 1.165 2 L CA 0.000 54.980 54.840 0.234 0.000 0.813 2 L CB 0.000 42.214 42.059 0.257 0.000 0.961 3 T N -1.990 112.760 114.554 0.326 0.000 2.954 3 T HA 0.395 4.747 4.350 0.003 0.000 0.252 3 T C 0.381 175.280 174.700 0.332 0.000 0.983 3 T CA 0.262 62.555 62.100 0.322 0.000 0.941 3 T CB 0.066 69.125 68.868 0.318 0.000 1.141 3 T HN 0.407 nan 8.240 nan 0.000 0.500 4 H N 0.347 119.557 119.070 0.232 0.000 2.529 4 H HA 0.710 5.268 4.556 0.003 0.000 0.348 4 H C -1.191 174.182 175.328 0.074 0.000 1.079 4 H CA -0.639 55.516 56.048 0.178 0.000 1.198 4 H CB 2.064 31.896 29.762 0.117 0.000 1.521 4 H HN 0.035 nan 8.280 nan 0.000 0.514 5 V N 5.152 125.144 119.914 0.130 0.000 2.370 5 V HA 0.305 4.427 4.120 0.003 0.000 0.283 5 V C 0.054 176.153 176.094 0.008 0.000 1.023 5 V CA -0.571 61.676 62.300 -0.088 0.000 0.857 5 V CB 0.970 32.644 31.823 -0.248 0.000 0.985 5 V HN 0.631 nan 8.190 nan 0.000 0.443 6 I N 4.266 124.794 120.570 -0.069 0.000 2.328 6 I HA 0.365 4.537 4.170 0.003 0.000 0.287 6 I C -0.799 175.297 176.117 -0.035 0.000 1.012 6 I CA -0.221 61.117 61.300 0.064 0.000 1.195 6 I CB 1.087 39.154 38.000 0.110 0.000 1.350 6 I HN 0.564 nan 8.210 nan 0.000 0.464 7 W N 4.835 126.193 121.300 0.097 0.000 2.469 7 W HA 0.307 4.969 4.660 0.004 0.000 0.320 7 W C 0.470 176.999 176.519 0.017 0.000 1.086 7 W CA -0.221 57.158 57.345 0.058 0.000 1.211 7 W CB 0.760 30.253 29.460 0.054 0.000 1.298 7 W HN 0.367 nan 8.180 nan 0.000 0.525 8 D N 1.877 122.447 120.400 0.283 0.000 2.357 8 D HA 0.131 4.773 4.640 0.003 0.000 0.242 8 D C 0.436 176.842 176.300 0.176 0.000 1.153 8 D CA 0.363 54.469 54.000 0.177 0.000 0.918 8 D CB 1.170 42.055 40.800 0.142 0.000 1.181 8 D HN 0.328 nan 8.370 nan 0.000 0.435 9 M N 0.744 120.396 119.600 0.086 0.000 2.348 9 M HA 0.187 4.669 4.480 0.003 0.000 0.206 9 M C 1.114 177.450 176.300 0.060 0.000 1.286 9 M CA 0.199 55.539 55.300 0.066 0.000 1.229 9 M CB -0.639 31.985 32.600 0.041 0.000 1.052 9 M HN 0.465 nan 8.290 nan 0.000 0.466 10 G N 2.030 110.851 108.800 0.034 0.000 2.215 10 G HA2 -0.122 3.840 3.960 0.003 0.000 0.266 10 G HA3 -0.122 3.840 3.960 0.003 0.000 0.266 10 G C 0.052 174.961 174.900 0.016 0.000 0.831 10 G CA 0.376 45.481 45.100 0.008 0.000 1.010 10 G HN 0.717 nan 8.290 nan 0.000 0.346 11 E N 0.169 120.373 120.200 0.008 0.000 3.496 11 E HA -0.310 4.042 4.350 0.003 0.000 0.300 11 E C 1.349 177.971 176.600 0.038 0.000 0.877 11 E CA 1.462 57.866 56.400 0.007 0.000 1.050 11 E CB -1.573 28.126 29.700 -0.002 0.000 1.532 11 E HN 0.843 nan 8.360 nan 0.000 0.447 12 T N -2.658 111.938 114.554 0.070 0.000 3.272 12 T HA 0.224 4.576 4.350 0.003 0.000 0.247 12 T C 1.623 176.372 174.700 0.082 0.000 0.990 12 T CA 0.258 62.431 62.100 0.122 0.000 1.213 12 T CB -0.158 68.847 68.868 0.229 0.000 1.124 12 T HN 0.097 nan 8.240 nan 0.000 0.401 13 L N 2.127 123.381 121.223 0.052 0.000 2.209 13 L HA 0.369 4.711 4.340 0.003 0.000 0.207 13 L C 0.857 177.659 176.870 -0.113 0.000 1.094 13 L CA 0.501 55.295 54.840 -0.076 0.000 0.790 13 L CB -0.194 41.793 42.059 -0.119 0.000 0.932 13 L HN 0.614 nan 8.230 nan 0.000 0.447 14 N N -1.419 117.246 118.700 -0.059 0.000 2.610 14 N HA 0.191 4.933 4.740 0.003 0.000 0.264 14 N C -0.581 174.910 175.510 -0.032 0.000 1.348 14 N CA -0.420 52.569 53.050 -0.101 0.000 0.819 14 N CB 1.519 39.983 38.487 -0.038 0.000 1.521 14 N HN -0.174 nan 8.380 nan 0.000 0.497 15 T N -2.190 112.341 114.554 -0.038 0.000 2.754 15 T HA 0.453 4.805 4.350 0.003 0.000 0.286 15 T C 0.101 174.799 174.700 -0.004 0.000 0.997 15 T CA -0.436 61.652 62.100 -0.020 0.000 0.982 15 T CB 0.909 69.766 68.868 -0.019 0.000 1.027 15 T HN 0.344 nan 8.240 nan 0.000 0.529 16 V N 1.904 121.796 119.914 -0.036 0.000 2.864 16 V HA 0.516 4.638 4.120 0.003 0.000 0.314 16 V C -2.267 173.756 176.094 -0.119 0.000 1.073 16 V CA -2.442 59.807 62.300 -0.086 0.000 0.956 16 V CB 2.008 33.775 31.823 -0.094 0.000 1.023 16 V HN 0.880 nan 8.190 nan 0.000 0.435 17 P HA 0.110 nan 4.420 nan 0.000 0.269 17 P C 0.319 177.551 177.300 -0.113 0.000 1.211 17 P CA 0.078 62.999 63.100 -0.299 0.000 0.781 17 P CB 0.434 31.692 31.700 -0.737 0.000 0.877 18 N N 0.215 118.916 118.700 0.001 0.000 2.223 18 N HA -0.110 4.632 4.740 0.003 0.000 0.185 18 N C 1.416 176.951 175.510 0.041 0.000 1.016 18 N CA 1.811 54.884 53.050 0.039 0.000 0.863 18 N CB -0.873 37.667 38.487 0.090 0.000 0.983 18 N HN 0.549 nan 8.380 nan 0.000 0.429 19 T N -2.941 111.655 114.554 0.071 0.000 3.113 19 T HA 0.252 4.604 4.350 0.003 0.000 0.256 19 T C 1.529 176.232 174.700 0.005 0.000 1.131 19 T CA 1.419 63.586 62.100 0.112 0.000 1.074 19 T CB 0.132 69.167 68.868 0.278 0.000 0.944 19 T HN 0.478 nan 8.240 nan 0.000 0.516 20 R N -0.333 120.098 120.500 -0.115 0.000 1.181 20 R HA -0.222 4.120 4.340 0.003 0.000 0.012 20 R C 0.493 176.608 176.300 -0.308 0.000 0.961 20 R CA 1.448 57.405 56.100 -0.237 0.000 1.988 20 R CB -2.674 27.438 30.300 -0.313 0.000 0.117 20 R HN 0.605 nan 8.270 nan 0.000 0.732 21 Y N 4.150 124.309 120.300 -0.235 0.000 2.702 21 Y HA 0.316 4.868 4.550 0.003 0.000 0.336 21 Y C 1.045 176.653 175.900 -0.487 0.000 1.235 21 Y CA 0.511 58.370 58.100 -0.402 0.000 1.492 21 Y CB 0.612 38.692 38.460 -0.634 0.000 1.308 21 Y HN 0.731 nan 8.280 nan 0.000 0.589 22 D N 2.471 122.742 120.400 -0.216 0.000 2.494 22 D HA 0.036 4.678 4.640 0.003 0.000 0.217 22 D C 0.382 176.660 176.300 -0.037 0.000 1.153 22 D CA -0.210 53.697 54.000 -0.154 0.000 0.954 22 D CB 0.038 40.784 40.800 -0.090 0.000 1.034 22 D HN 0.667 nan 8.370 nan 0.000 0.518 23 H N 0.972 120.120 119.070 0.130 0.000 2.428 23 H HA -0.013 4.545 4.556 0.003 0.000 0.296 23 H C 0.583 175.811 175.328 -0.166 0.000 1.062 23 H CA 0.787 56.793 56.048 -0.071 0.000 1.350 23 H CB 0.384 30.025 29.762 -0.202 0.000 1.403 23 H HN 0.539 nan 8.280 nan 0.000 0.533 24 H N -0.114 119.166 119.070 0.350 0.000 2.530 24 H HA 0.255 4.813 4.556 0.003 0.000 0.342 24 H C -2.041 173.403 175.328 0.193 0.000 1.312 24 H CA -2.356 53.778 56.048 0.144 0.000 1.376 24 H CB 0.094 29.790 29.762 -0.109 0.000 1.692 24 H HN -0.021 nan 8.280 nan 0.000 0.622 25 P HA -0.063 nan 4.420 nan 0.000 0.268 25 P C 1.017 178.455 177.300 0.231 0.000 1.204 25 P CA -0.079 63.110 63.100 0.149 0.000 0.768 25 P CB 0.625 32.359 31.700 0.057 0.000 0.842 26 L N 4.064 125.416 121.223 0.215 0.000 2.129 26 L HA -0.216 4.126 4.340 0.003 0.000 0.212 26 L C 1.524 178.525 176.870 0.219 0.000 1.087 26 L CA 2.079 57.075 54.840 0.259 0.000 0.757 26 L CB -0.979 41.118 42.059 0.064 0.000 0.896 26 L HN 0.383 nan 8.230 nan 0.000 0.434 27 D N -2.475 117.968 120.400 0.072 0.000 2.348 27 D HA -0.144 4.498 4.640 0.003 0.000 0.216 27 D C 1.645 177.954 176.300 0.015 0.000 0.970 27 D CA 1.124 55.128 54.000 0.007 0.000 0.889 27 D CB -0.930 39.840 40.800 -0.050 0.000 0.912 27 D HN 0.506 nan 8.370 nan 0.000 0.524 28 T N -3.091 111.454 114.554 -0.016 0.000 3.235 28 T HA 0.109 4.461 4.350 0.003 0.000 0.251 28 T C -0.235 174.320 174.700 -0.242 0.000 1.060 28 T CA -0.639 61.371 62.100 -0.149 0.000 0.949 28 T CB -0.914 67.803 68.868 -0.251 0.000 1.020 28 T HN 0.016 nan 8.240 nan 0.000 0.564 29 Y N 2.306 122.624 120.300 0.030 0.000 2.417 29 Y HA 0.377 4.930 4.550 0.004 0.000 0.336 29 Y C -1.527 174.403 175.900 0.051 0.000 0.961 29 Y CA -2.584 55.545 58.100 0.048 0.000 1.215 29 Y CB 1.979 40.479 38.460 0.067 0.000 1.120 29 Y HN 0.029 nan 8.280 nan 0.000 0.499 30 P HA -0.169 nan 4.420 nan 0.000 0.225 30 P C 0.862 178.242 177.300 0.132 0.000 1.156 30 P CA 1.210 64.380 63.100 0.117 0.000 0.787 30 P CB 0.417 32.158 31.700 0.069 0.000 0.802 31 E N 0.399 120.691 120.200 0.153 0.000 2.338 31 E HA -0.033 4.319 4.350 0.003 0.000 0.197 31 E C 0.273 176.939 176.600 0.110 0.000 1.007 31 E CA 0.461 56.930 56.400 0.115 0.000 0.849 31 E CB -0.647 29.118 29.700 0.107 0.000 0.774 31 E HN 0.069 nan 8.360 nan 0.000 0.506 32 V N 2.465 122.478 119.914 0.164 0.000 2.389 32 V HA 0.189 4.311 4.120 0.003 0.000 0.264 32 V C -0.052 176.202 176.094 0.267 0.000 1.049 32 V CA -0.321 62.092 62.300 0.188 0.000 0.932 32 V CB 1.034 32.986 31.823 0.214 0.000 1.011 32 V HN 0.035 nan 8.190 nan 0.000 0.475 33 V N 5.415 125.395 119.914 0.110 0.000 3.049 33 V HA 0.409 4.531 4.120 0.003 0.000 0.309 33 V C -0.378 175.476 176.094 -0.400 0.000 1.148 33 V CA -1.031 61.225 62.300 -0.073 0.000 0.990 33 V CB 2.329 34.133 31.823 -0.032 0.000 1.039 33 V HN 0.535 nan 8.190 nan 0.000 0.430 34 L N 3.246 124.034 121.223 -0.724 0.000 2.559 34 L HA 0.148 4.490 4.340 0.003 0.000 0.282 34 L C 0.837 177.537 176.870 -0.284 0.000 1.232 34 L CA 0.943 55.423 54.840 -0.600 0.000 0.885 34 L CB -0.350 41.418 42.059 -0.485 0.000 1.131 34 L HN 0.582 nan 8.230 nan 0.000 0.498 35 R N 2.411 122.781 120.500 -0.216 0.000 2.528 35 R HA 0.223 4.565 4.340 0.003 0.000 0.271 35 R C -0.019 176.222 176.300 -0.098 0.000 1.056 35 R CA -1.010 55.018 56.100 -0.120 0.000 1.117 35 R CB 0.585 30.835 30.300 -0.083 0.000 1.085 35 R HN 0.438 nan 8.270 nan 0.000 0.530 36 K N 1.740 122.107 120.400 -0.055 0.000 2.473 36 K HA -0.226 4.096 4.320 0.003 0.000 0.277 36 K C -0.452 176.130 176.600 -0.030 0.000 1.052 36 K CA 1.133 57.400 56.287 -0.033 0.000 1.114 36 K CB -0.171 32.327 32.500 -0.003 0.000 0.869 36 K HN 0.736 nan 8.250 nan 0.000 0.481 37 N N 1.306 119.984 118.700 -0.036 0.000 2.948 37 N HA -0.291 4.451 4.740 0.003 0.000 0.239 37 N C 0.605 176.074 175.510 -0.068 0.000 0.954 37 N CA 0.483 53.514 53.050 -0.031 0.000 0.941 37 N CB -1.006 37.483 38.487 0.002 0.000 1.101 37 N HN 0.654 nan 8.380 nan 0.000 0.579 38 A N 1.038 123.793 122.820 -0.109 0.000 1.841 38 A HA -0.197 4.125 4.320 0.003 0.000 0.216 38 A C 1.913 179.373 177.584 -0.207 0.000 1.199 38 A CA 1.977 53.904 52.037 -0.185 0.000 0.621 38 A CB -0.462 18.412 19.000 -0.210 0.000 0.835 38 A HN 0.352 nan 8.150 nan 0.000 0.445 39 K N -0.626 119.690 120.400 -0.141 0.000 2.052 39 K HA -0.280 4.042 4.320 0.003 0.000 0.215 39 K C 2.022 178.554 176.600 -0.112 0.000 1.053 39 K CA 2.308 58.540 56.287 -0.092 0.000 0.934 39 K CB -0.289 32.205 32.500 -0.010 0.000 0.717 39 K HN 0.583 nan 8.250 nan 0.000 0.450 40 E N -0.488 119.671 120.200 -0.069 0.000 2.077 40 E HA -0.131 4.221 4.350 0.003 0.000 0.193 40 E C 2.010 178.572 176.600 -0.062 0.000 0.989 40 E CA 1.748 58.125 56.400 -0.040 0.000 0.800 40 E CB -0.194 29.498 29.700 -0.014 0.000 0.746 40 E HN 0.259 nan 8.360 nan 0.000 0.452 41 T N 0.760 115.264 114.554 -0.083 0.000 2.857 41 T HA -0.015 4.337 4.350 0.003 0.000 0.266 41 T C 1.832 176.470 174.700 -0.103 0.000 1.048 41 T CA 0.611 62.690 62.100 -0.036 0.000 1.139 41 T CB -0.163 68.722 68.868 0.029 0.000 0.874 41 T HN 0.049 nan 8.240 nan 0.000 0.455 42 L N 0.837 121.859 121.223 -0.335 0.000 2.083 42 L HA -0.106 4.236 4.340 0.003 0.000 0.209 42 L C 2.778 179.299 176.870 -0.582 0.000 1.083 42 L CA 1.185 55.651 54.840 -0.624 0.000 0.752 42 L CB -0.426 40.932 42.059 -1.168 0.000 0.899 42 L HN 0.205 nan 8.230 nan 0.000 0.433 43 E N 0.776 120.772 120.200 -0.341 0.000 2.072 43 E HA -0.191 4.161 4.350 0.003 0.000 0.191 43 E C 2.074 178.702 176.600 0.045 0.000 0.985 43 E CA 1.464 57.853 56.400 -0.018 0.000 0.801 43 E CB 0.067 29.818 29.700 0.086 0.000 0.750 43 E HN 0.283 nan 8.360 nan 0.000 0.452 44 K N -0.356 120.064 120.400 0.033 0.000 2.025 44 K HA -0.070 4.251 4.320 0.003 0.000 0.207 44 K C 2.154 178.837 176.600 0.138 0.000 1.049 44 K CA 1.414 57.749 56.287 0.081 0.000 0.933 44 K CB -0.221 32.327 32.500 0.080 0.000 0.714 44 K HN 0.018 nan 8.250 nan 0.000 0.438 45 V N 2.109 122.118 119.914 0.160 0.000 2.392 45 V HA -0.282 3.840 4.120 0.003 0.000 0.249 45 V C 2.356 178.632 176.094 0.303 0.000 1.059 45 V CA 1.784 64.262 62.300 0.296 0.000 1.051 45 V CB -0.451 31.544 31.823 0.287 0.000 0.658 45 V HN 0.343 nan 8.190 nan 0.000 0.455 46 K N -0.424 120.086 120.400 0.184 0.000 2.147 46 K HA -0.247 4.075 4.320 0.003 0.000 0.205 46 K C 2.217 178.892 176.600 0.124 0.000 1.049 46 K CA 1.551 57.947 56.287 0.180 0.000 0.936 46 K CB -0.019 32.628 32.500 0.246 0.000 0.722 46 K HN 0.346 nan 8.250 nan 0.000 0.446 47 Q N 0.412 120.279 119.800 0.111 0.000 2.269 47 Q HA 0.093 4.435 4.340 0.003 0.000 0.201 47 Q C 1.717 177.738 176.000 0.035 0.000 0.946 47 Q CA 0.732 56.575 55.803 0.065 0.000 0.877 47 Q CB 0.181 28.957 28.738 0.063 0.000 0.963 47 Q HN 0.320 nan 8.270 nan 0.000 0.472 48 L N -1.714 119.549 121.223 0.065 0.000 2.275 48 L HA 0.024 4.366 4.340 0.003 0.000 0.215 48 L C 1.164 177.889 176.870 -0.241 0.000 1.119 48 L CA 0.927 55.753 54.840 -0.023 0.000 0.790 48 L CB -0.176 41.971 42.059 0.147 0.000 0.919 48 L HN 0.495 nan 8.230 nan 0.000 0.443 49 G N -1.109 107.595 108.800 -0.158 0.000 2.168 49 G HA2 -0.233 3.729 3.960 0.003 0.000 0.197 49 G HA3 -0.233 3.729 3.960 0.003 0.000 0.197 49 G C 0.078 174.842 174.900 -0.226 0.000 0.997 49 G CA -0.664 44.318 45.100 -0.197 0.000 0.658 49 G HN 0.134 nan 8.290 nan 0.000 0.513 50 F N 1.888 121.849 119.950 0.018 0.000 2.418 50 F HA 0.518 5.047 4.527 0.003 0.000 0.341 50 F C 1.271 177.050 175.800 -0.035 0.000 1.120 50 F CA -0.296 57.701 58.000 -0.004 0.000 1.232 50 F CB 0.795 39.818 39.000 0.038 0.000 1.175 50 F HN -0.192 nan 8.300 nan 0.000 0.569 51 K N 2.313 122.726 120.400 0.021 0.000 2.098 51 K HA 0.396 4.718 4.320 0.003 0.000 0.257 51 K C -0.701 175.939 176.600 0.067 0.000 0.999 51 K CA -0.672 55.547 56.287 -0.113 0.000 0.924 51 K CB 1.152 33.288 32.500 -0.607 0.000 1.028 51 K HN 0.667 nan 8.250 nan 0.000 0.466 52 Q N -0.196 119.749 119.800 0.242 0.000 2.397 52 Q HA 0.665 5.007 4.340 0.003 0.000 0.275 52 Q C -1.279 175.132 176.000 0.684 0.000 1.090 52 Q CA -0.954 55.152 55.803 0.506 0.000 0.809 52 Q CB 2.533 31.589 28.738 0.531 0.000 1.362 52 Q HN 0.716 nan 8.270 nan 0.000 0.431 53 A N 1.902 125.148 122.820 0.710 0.000 2.566 53 A HA 0.773 5.094 4.320 0.003 0.000 0.292 53 A C -1.434 176.346 177.584 0.327 0.000 1.112 53 A CA -0.580 51.805 52.037 0.581 0.000 0.707 53 A CB 1.508 20.840 19.000 0.554 0.000 1.302 53 A HN 0.584 nan 8.150 nan 0.000 0.409 54 I N 1.382 121.999 120.570 0.079 0.000 2.389 54 I HA 0.447 4.619 4.170 0.003 0.000 0.288 54 I C -1.351 174.834 176.117 0.115 0.000 0.999 54 I CA -0.384 60.870 61.300 -0.076 0.000 1.129 54 I CB 1.356 39.112 38.000 -0.408 0.000 1.288 54 I HN 0.561 nan 8.210 nan 0.000 0.444 55 L N 6.939 128.243 121.223 0.134 0.000 2.406 55 L HA 0.513 4.855 4.340 0.003 0.000 0.270 55 L C -0.754 176.146 176.870 0.049 0.000 0.982 55 L CA 0.131 55.057 54.840 0.144 0.000 0.843 55 L CB 1.578 43.730 42.059 0.154 0.000 1.225 55 L HN 0.555 nan 8.230 nan 0.000 0.412 56 S N 4.141 119.844 115.700 0.005 0.000 2.557 56 S HA 0.646 5.118 4.470 0.003 0.000 0.291 56 S C -0.884 173.675 174.600 -0.069 0.000 1.116 56 S CA -0.769 57.412 58.200 -0.031 0.000 0.992 56 S CB 0.937 64.108 63.200 -0.049 0.000 1.028 56 S HN 0.653 nan 8.310 nan 0.000 0.484 57 N N 2.772 121.438 118.700 -0.056 0.000 2.514 57 N HA 0.488 5.230 4.740 0.003 0.000 0.277 57 N C 0.025 175.492 175.510 -0.071 0.000 1.126 57 N CA 0.067 53.080 53.050 -0.063 0.000 0.978 57 N CB 1.481 39.947 38.487 -0.036 0.000 1.106 57 N HN 0.838 nan 8.380 nan 0.000 0.461 58 T N -2.819 111.684 114.554 -0.084 0.000 2.838 58 T HA 0.787 5.139 4.350 0.003 0.000 0.292 58 T C 0.567 175.240 174.700 -0.046 0.000 1.113 58 T CA -0.692 61.365 62.100 -0.072 0.000 1.008 58 T CB 1.577 70.385 68.868 -0.099 0.000 1.259 58 T HN 0.271 nan 8.240 nan 0.000 0.520 59 A N 0.981 123.781 122.820 -0.033 0.000 1.972 59 A HA 0.311 4.633 4.320 0.003 0.000 0.219 59 A C 2.192 179.749 177.584 -0.045 0.000 1.467 59 A CA 1.174 53.189 52.037 -0.037 0.000 0.631 59 A CB -1.097 17.867 19.000 -0.060 0.000 1.143 59 A HN 1.150 nan 8.150 nan 0.000 0.502 60 T N -2.492 112.046 114.554 -0.028 0.000 3.044 60 T HA 0.206 4.558 4.350 0.003 0.000 0.250 60 T C 0.543 175.234 174.700 -0.016 0.000 1.081 60 T CA 0.570 62.664 62.100 -0.011 0.000 1.040 60 T CB -0.113 68.769 68.868 0.023 0.000 0.962 60 T HN 0.114 nan 8.240 nan 0.000 0.506 61 S N 3.750 119.434 115.700 -0.027 0.000 2.439 61 S HA 0.386 4.858 4.470 0.003 0.000 0.282 61 S C -0.005 174.537 174.600 -0.096 0.000 1.170 61 S CA -0.941 57.235 58.200 -0.040 0.000 1.054 61 S CB 0.627 63.810 63.200 -0.029 0.000 0.956 61 S HN 0.684 nan 8.310 nan 0.000 0.490 62 D N 2.273 122.616 120.400 -0.095 0.000 2.447 62 D HA 0.155 4.797 4.640 0.003 0.000 0.265 62 D C 1.150 177.355 176.300 -0.157 0.000 1.250 62 D CA -0.497 53.419 54.000 -0.140 0.000 1.046 62 D CB -0.225 40.519 40.800 -0.093 0.000 1.095 62 D HN 0.275 nan 8.370 nan 0.000 0.555 63 T N -0.226 114.218 114.554 -0.184 0.000 2.720 63 T HA -0.139 4.213 4.350 0.003 0.000 0.268 63 T C 1.439 176.079 174.700 -0.099 0.000 1.037 63 T CA 1.376 63.377 62.100 -0.165 0.000 1.144 63 T CB -0.150 68.648 68.868 -0.117 0.000 0.864 63 T HN 0.429 nan 8.240 nan 0.000 0.444 64 E N 0.735 120.894 120.200 -0.067 0.000 2.077 64 E HA -0.077 4.275 4.350 0.003 0.000 0.193 64 E C 2.496 179.062 176.600 -0.056 0.000 0.989 64 E CA 0.674 57.045 56.400 -0.048 0.000 0.800 64 E CB -0.641 29.041 29.700 -0.030 0.000 0.746 64 E HN 0.333 nan 8.360 nan 0.000 0.452 65 V N 1.489 121.366 119.914 -0.061 0.000 2.233 65 V HA -0.270 3.852 4.120 0.003 0.000 0.247 65 V C 2.399 178.443 176.094 -0.084 0.000 1.050 65 V CA 1.696 63.960 62.300 -0.059 0.000 1.010 65 V CB -0.456 31.341 31.823 -0.042 0.000 0.637 65 V HN 0.136 nan 8.190 nan 0.000 0.444 66 I N -0.397 120.113 120.570 -0.100 0.000 2.361 66 I HA -0.217 3.955 4.170 0.003 0.000 0.251 66 I C 2.367 178.415 176.117 -0.115 0.000 1.133 66 I CA 1.538 62.766 61.300 -0.121 0.000 1.413 66 I CB -0.594 37.329 38.000 -0.129 0.000 1.073 66 I HN 0.232 nan 8.210 nan 0.000 0.424 67 K N -0.120 120.228 120.400 -0.086 0.000 2.057 67 K HA -0.197 4.125 4.320 0.003 0.000 0.207 67 K C 2.351 178.912 176.600 -0.065 0.000 1.049 67 K CA 1.347 57.601 56.287 -0.055 0.000 0.931 67 K CB -0.164 32.315 32.500 -0.035 0.000 0.714 67 K HN 0.168 nan 8.250 nan 0.000 0.440 68 R N 0.497 120.950 120.500 -0.079 0.000 2.081 68 R HA -0.107 4.235 4.340 0.003 0.000 0.235 68 R C 2.195 178.404 176.300 -0.152 0.000 1.131 68 R CA 1.090 57.138 56.100 -0.087 0.000 0.960 68 R CB -0.182 30.076 30.300 -0.071 0.000 0.856 68 R HN -0.023 nan 8.270 nan 0.000 0.436 69 V N 0.952 120.733 119.914 -0.222 0.000 2.343 69 V HA -0.245 3.877 4.120 0.003 0.000 0.247 69 V C 2.187 177.921 176.094 -0.599 0.000 1.051 69 V CA 1.707 63.731 62.300 -0.461 0.000 1.036 69 V CB -0.404 31.126 31.823 -0.489 0.000 0.654 69 V HN 0.317 nan 8.190 nan 0.000 0.451 70 L N -0.265 120.783 121.223 -0.293 0.000 2.131 70 L HA -0.153 4.189 4.340 0.003 0.000 0.210 70 L C 2.583 179.464 176.870 0.019 0.000 1.092 70 L CA 1.760 56.560 54.840 -0.065 0.000 0.759 70 L CB -0.962 41.149 42.059 0.086 0.000 0.903 70 L HN 0.368 nan 8.230 nan 0.000 0.435 71 T N -0.712 113.823 114.554 -0.030 0.000 2.737 71 T HA -0.148 4.204 4.350 0.003 0.000 0.265 71 T C 1.599 176.304 174.700 0.008 0.000 1.038 71 T CA 1.736 63.838 62.100 0.003 0.000 1.144 71 T CB -0.430 68.431 68.868 -0.011 0.000 0.866 71 T HN 0.447 nan 8.240 nan 0.000 0.434 72 N N 0.509 119.176 118.700 -0.055 0.000 2.166 72 N HA -0.057 4.685 4.740 0.003 0.000 0.186 72 N C 1.429 177.023 175.510 0.140 0.000 1.019 72 N CA 0.834 53.881 53.050 -0.005 0.000 0.856 72 N CB -0.237 38.212 38.487 -0.063 0.000 0.993 72 N HN 0.190 nan 8.380 nan 0.000 0.426 73 F N 0.583 120.556 119.950 0.039 0.000 2.333 73 F HA 0.045 4.573 4.527 0.003 0.000 0.300 73 F C 2.013 177.842 175.800 0.047 0.000 1.083 73 F CA 0.820 58.846 58.000 0.042 0.000 1.395 73 F CB -1.088 37.943 39.000 0.052 0.000 1.056 73 F HN 0.112 nan 8.300 nan 0.000 0.529 74 G N 1.022 109.955 108.800 0.222 0.000 2.212 74 G HA2 -0.271 3.691 3.960 0.003 0.000 0.255 74 G HA3 -0.271 3.691 3.960 0.003 0.000 0.255 74 G C 0.705 175.695 174.900 0.150 0.000 1.062 74 G CA 0.494 45.677 45.100 0.137 0.000 0.815 74 G HN 0.625 nan 8.290 nan 0.000 0.497 75 I N -3.558 117.139 120.570 0.212 0.000 4.541 75 I HA 0.448 4.620 4.170 0.003 0.000 0.337 75 I C 1.811 178.077 176.117 0.249 0.000 1.338 75 I CA -0.248 61.215 61.300 0.272 0.000 1.244 75 I CB -0.134 38.090 38.000 0.374 0.000 1.417 75 I HN 0.103 nan 8.210 nan 0.000 0.501 76 I N 2.564 123.266 120.570 0.219 0.000 2.300 76 I HA -0.314 3.858 4.170 0.003 0.000 0.252 76 I C 1.589 177.792 176.117 0.143 0.000 1.119 76 I CA 2.018 63.469 61.300 0.252 0.000 1.384 76 I CB 0.045 38.127 38.000 0.138 0.000 1.062 76 I HN 0.266 nan 8.210 nan 0.000 0.426 77 D N -0.299 120.079 120.400 -0.036 0.000 2.350 77 D HA -0.157 4.485 4.640 0.003 0.000 0.216 77 D C 1.688 177.828 176.300 -0.267 0.000 0.968 77 D CA 0.987 54.901 54.000 -0.144 0.000 0.894 77 D CB -0.186 40.487 40.800 -0.212 0.000 0.909 77 D HN 0.508 nan 8.370 nan 0.000 0.520 78 Y N -0.881 119.221 120.300 -0.330 0.000 2.439 78 Y HA -0.021 4.531 4.550 0.004 0.000 0.292 78 Y C 0.407 176.007 175.900 -0.500 0.000 1.130 78 Y CA 0.163 57.928 58.100 -0.558 0.000 1.254 78 Y CB 0.087 37.961 38.460 -0.978 0.000 1.000 78 Y HN -0.161 nan 8.280 nan 0.000 0.554 79 F N 0.075 120.161 119.950 0.225 0.000 2.436 79 F HA 0.230 4.759 4.527 0.003 0.000 0.340 79 F C 0.693 176.606 175.800 0.189 0.000 1.113 79 F CA -1.508 56.625 58.000 0.222 0.000 1.022 79 F CB 0.945 40.067 39.000 0.203 0.000 1.128 79 F HN -0.116 nan 8.300 nan 0.000 0.466 80 D N 1.725 122.375 120.400 0.417 0.000 2.354 80 D HA 0.030 4.672 4.640 0.003 0.000 0.209 80 D C -0.478 176.062 176.300 0.400 0.000 1.015 80 D CA 0.974 55.173 54.000 0.331 0.000 0.867 80 D CB 0.383 41.362 40.800 0.298 0.000 0.933 80 D HN 0.306 nan 8.370 nan 0.000 0.520 81 F N 0.625 120.731 119.950 0.260 0.000 2.615 81 F HA 0.443 4.972 4.527 0.003 0.000 0.312 81 F C -1.951 173.957 175.800 0.180 0.000 1.119 81 F CA -0.892 57.222 58.000 0.190 0.000 0.979 81 F CB 1.496 40.588 39.000 0.154 0.000 1.266 81 F HN -0.349 nan 8.300 nan 0.000 0.444 82 I N 6.295 126.503 120.570 -0.604 0.000 2.571 82 I HA 0.353 4.525 4.170 0.003 0.000 0.289 82 I C -1.958 173.876 176.117 -0.471 0.000 1.115 82 I CA -0.877 60.200 61.300 -0.372 0.000 1.045 82 I CB 2.354 40.259 38.000 -0.159 0.000 1.238 82 I HN 0.640 nan 8.210 nan 0.000 0.424 83 Y N 5.517 125.587 120.300 -0.383 0.000 2.442 83 Y HA 0.733 5.285 4.550 0.003 0.000 0.330 83 Y C -1.254 174.583 175.900 -0.106 0.000 1.100 83 Y CA -0.728 57.238 58.100 -0.222 0.000 1.034 83 Y CB 1.901 40.314 38.460 -0.078 0.000 1.285 83 Y HN 0.583 nan 8.280 nan 0.000 0.440 84 A N 3.076 125.393 122.820 -0.838 0.000 2.318 84 A HA 0.499 4.821 4.320 0.003 0.000 0.317 84 A C 0.629 177.644 177.584 -0.948 0.000 1.159 84 A CA -0.024 51.632 52.037 -0.635 0.000 0.799 84 A CB 0.774 19.548 19.000 -0.376 0.000 1.194 84 A HN 1.091 nan 8.150 nan 0.000 0.479 85 S N 2.091 117.476 115.700 -0.526 0.000 2.402 85 S HA -0.173 4.299 4.470 0.003 0.000 0.229 85 S C 0.901 175.363 174.600 -0.230 0.000 1.021 85 S CA 0.998 59.010 58.200 -0.313 0.000 0.974 85 S CB -0.658 62.485 63.200 -0.096 0.000 0.800 85 S HN 1.250 nan 8.310 nan 0.000 0.484 86 N N 0.793 119.371 118.700 -0.203 0.000 2.714 86 N HA -0.225 4.517 4.740 0.003 0.000 0.253 86 N C 0.327 175.786 175.510 -0.085 0.000 1.024 86 N CA 0.601 53.570 53.050 -0.134 0.000 0.726 86 N CB -1.099 37.298 38.487 -0.149 0.000 0.908 86 N HN 0.769 nan 8.380 nan 0.000 0.542 87 S N -2.693 112.966 115.700 -0.067 0.000 2.700 87 S HA 0.225 4.697 4.470 0.003 0.000 0.272 87 S C 1.441 176.024 174.600 -0.029 0.000 1.052 87 S CA 0.662 58.836 58.200 -0.044 0.000 1.317 87 S CB 0.407 63.584 63.200 -0.038 0.000 1.212 87 S HN 0.473 nan 8.310 nan 0.000 0.675 88 E N 2.474 122.663 120.200 -0.019 0.000 2.048 88 E HA 0.024 4.376 4.350 0.003 0.000 0.202 88 E C 1.400 177.989 176.600 -0.018 0.000 1.021 88 E CA 1.881 58.292 56.400 0.018 0.000 0.825 88 E CB -1.042 28.712 29.700 0.090 0.000 0.756 88 E HN 0.699 nan 8.360 nan 0.000 0.454 89 L N 0.707 121.885 121.223 -0.075 0.000 3.073 89 L HA 0.507 4.849 4.340 0.003 0.000 0.242 89 L C 0.874 177.703 176.870 -0.068 0.000 1.317 89 L CA 0.235 55.010 54.840 -0.107 0.000 1.081 89 L CB 0.438 42.374 42.059 -0.206 0.000 1.456 89 L HN 0.455 nan 8.230 nan 0.000 0.525 90 Q N 0.738 120.511 119.800 -0.045 0.000 2.397 90 Q HA 0.509 4.850 4.340 0.003 0.000 0.260 90 Q C -2.738 173.246 176.000 -0.026 0.000 1.002 90 Q CA -1.673 54.109 55.803 -0.035 0.000 0.716 90 Q CB 0.681 29.399 28.738 -0.034 0.000 1.258 90 Q HN -0.027 nan 8.270 nan 0.000 0.477 91 P HA 0.375 nan 4.420 nan 0.000 0.262 91 P C 1.165 178.456 177.300 -0.015 0.000 1.199 91 P CA 2.038 65.128 63.100 -0.016 0.000 0.763 91 P CB 0.879 32.570 31.700 -0.015 0.000 0.790 92 G N 2.151 110.943 108.800 -0.013 0.000 2.253 92 G HA2 -0.191 3.771 3.960 0.003 0.000 0.209 92 G HA3 -0.191 3.771 3.960 0.003 0.000 0.209 92 G C 0.203 175.094 174.900 -0.016 0.000 0.997 92 G CA -0.302 44.790 45.100 -0.013 0.000 0.640 92 G HN 0.626 nan 8.290 nan 0.000 0.496 93 K N 0.775 121.164 120.400 -0.018 0.000 2.098 93 K HA 0.695 5.017 4.320 0.003 0.000 0.258 93 K C 0.764 177.350 176.600 -0.022 0.000 0.973 93 K CA -0.853 55.420 56.287 -0.022 0.000 0.898 93 K CB 0.839 33.324 32.500 -0.025 0.000 1.057 93 K HN 0.244 nan 8.250 nan 0.000 0.447 94 M N 3.819 123.402 119.600 -0.028 0.000 2.188 94 M HA 0.099 4.581 4.480 0.003 0.000 0.354 94 M C -1.059 175.230 176.300 -0.019 0.000 1.342 94 M CA 0.682 55.962 55.300 -0.033 0.000 1.117 94 M CB 0.314 32.868 32.600 -0.076 0.000 1.670 94 M HN 0.672 nan 8.290 nan 0.000 0.466 95 E N 3.498 123.686 120.200 -0.020 0.000 2.445 95 E HA 0.452 4.804 4.350 0.003 0.000 0.279 95 E C -1.631 174.950 176.600 -0.033 0.000 1.018 95 E CA -1.286 55.099 56.400 -0.025 0.000 0.816 95 E CB 1.147 30.837 29.700 -0.016 0.000 1.356 95 E HN 0.611 nan 8.360 nan 0.000 0.462 96 K N 1.061 121.424 120.400 -0.062 0.000 2.436 96 K HA 0.107 4.429 4.320 0.003 0.000 0.275 96 K C -1.742 174.883 176.600 0.041 0.000 0.999 96 K CA -1.197 55.079 56.287 -0.018 0.000 0.980 96 K CB 0.467 32.938 32.500 -0.048 0.000 0.919 96 K HN 0.374 nan 8.250 nan 0.000 0.484 97 P HA 0.054 nan 4.420 nan 0.000 0.258 97 P C -0.967 176.473 177.300 0.234 0.000 1.416 97 P CA -0.119 63.107 63.100 0.211 0.000 0.927 97 P CB 0.216 31.953 31.700 0.061 0.000 1.444 98 D N 1.146 121.628 120.400 0.137 0.000 2.533 98 D HA 0.003 4.645 4.640 0.003 0.000 0.236 98 D C 1.794 178.222 176.300 0.214 0.000 1.137 98 D CA 0.464 54.532 54.000 0.113 0.000 0.867 98 D CB 0.810 41.641 40.800 0.051 0.000 1.170 98 D HN 0.064 nan 8.370 nan 0.000 0.474 99 K N 2.172 122.662 120.400 0.149 0.000 2.074 99 K HA -0.220 4.102 4.320 0.003 0.000 0.209 99 K C 2.022 178.719 176.600 0.161 0.000 1.048 99 K CA 2.146 58.525 56.287 0.153 0.000 0.926 99 K CB -1.375 31.151 32.500 0.044 0.000 0.713 99 K HN 0.565 nan 8.250 nan 0.000 0.444 100 T N 0.674 115.284 114.554 0.092 0.000 2.649 100 T HA -0.206 4.146 4.350 0.003 0.000 0.268 100 T C 1.850 176.590 174.700 0.067 0.000 1.036 100 T CA 1.723 63.860 62.100 0.063 0.000 1.157 100 T CB -0.321 68.559 68.868 0.020 0.000 0.861 100 T HN 0.519 nan 8.240 nan 0.000 0.445 101 I N -0.607 119.978 120.570 0.026 0.000 2.500 101 I HA -0.025 4.147 4.170 0.003 0.000 0.252 101 I C 1.682 177.768 176.117 -0.053 0.000 1.142 101 I CA 1.047 62.307 61.300 -0.068 0.000 1.451 101 I CB -0.023 37.876 38.000 -0.168 0.000 1.093 101 I HN 0.189 nan 8.210 nan 0.000 0.430 102 F N 0.992 120.966 119.950 0.039 0.000 2.163 102 F HA -0.176 4.354 4.527 0.004 0.000 0.297 102 F C 2.108 177.895 175.800 -0.021 0.000 1.094 102 F CA 1.167 59.170 58.000 0.006 0.000 1.290 102 F CB -0.358 38.623 39.000 -0.032 0.000 1.017 102 F HN 0.080 nan 8.300 nan 0.000 0.483 103 D N -0.382 120.120 120.400 0.169 0.000 2.178 103 D HA -0.174 4.468 4.640 0.003 0.000 0.202 103 D C 1.920 178.234 176.300 0.022 0.000 0.974 103 D CA 0.866 54.904 54.000 0.063 0.000 0.841 103 D CB -0.576 40.254 40.800 0.050 0.000 0.953 103 D HN 0.243 nan 8.370 nan 0.000 0.478 104 F N 1.370 121.266 119.950 -0.090 0.000 2.146 104 F HA -0.191 4.338 4.527 0.003 0.000 0.298 104 F C 2.201 177.876 175.800 -0.208 0.000 1.096 104 F CA 1.322 59.240 58.000 -0.136 0.000 1.275 104 F CB -0.376 38.526 39.000 -0.163 0.000 1.008 104 F HN -0.170 nan 8.300 nan 0.000 0.480 105 T N 1.840 116.356 114.554 -0.063 0.000 2.652 105 T HA -0.196 4.156 4.350 0.003 0.000 0.267 105 T C 2.109 176.459 174.700 -0.582 0.000 1.039 105 T CA 1.976 63.818 62.100 -0.430 0.000 1.153 105 T CB -0.609 68.158 68.868 -0.169 0.000 0.863 105 T HN 0.247 nan 8.240 nan 0.000 0.428 106 L N 1.103 122.147 121.223 -0.298 0.000 2.046 106 L HA -0.139 4.203 4.340 0.003 0.000 0.208 106 L C 2.540 179.231 176.870 -0.298 0.000 1.077 106 L CA 1.066 55.746 54.840 -0.267 0.000 0.747 106 L CB -0.636 41.337 42.059 -0.142 0.000 0.896 106 L HN 0.213 nan 8.230 nan 0.000 0.432 107 N N 0.258 118.790 118.700 -0.281 0.000 2.166 107 N HA -0.148 4.593 4.740 0.003 0.000 0.186 107 N C 1.810 177.128 175.510 -0.321 0.000 1.019 107 N CA 1.492 54.386 53.050 -0.259 0.000 0.856 107 N CB -0.331 38.023 38.487 -0.221 0.000 0.993 107 N HN 0.326 nan 8.380 nan 0.000 0.426 108 A N 0.495 123.020 122.820 -0.492 0.000 1.968 108 A HA 0.055 4.377 4.320 0.003 0.000 0.217 108 A C 2.107 179.503 177.584 -0.314 0.000 1.169 108 A CA 0.668 52.444 52.037 -0.436 0.000 0.638 108 A CB -0.425 18.230 19.000 -0.576 0.000 0.812 108 A HN 0.218 nan 8.150 nan 0.000 0.446 109 L N -1.152 119.818 121.223 -0.422 0.000 2.554 109 L HA 0.001 4.343 4.340 0.003 0.000 0.226 109 L C 0.313 177.039 176.870 -0.240 0.000 1.137 109 L CA 0.161 54.815 54.840 -0.310 0.000 0.863 109 L CB -0.336 41.441 42.059 -0.470 0.000 0.985 109 L HN 0.477 nan 8.230 nan 0.000 0.451 110 Q N 1.127 120.801 119.800 -0.209 0.000 2.439 110 Q HA -0.204 4.138 4.340 0.003 0.000 0.325 110 Q C -0.444 175.471 176.000 -0.143 0.000 1.372 110 Q CA 0.638 56.357 55.803 -0.141 0.000 0.909 110 Q CB -1.611 27.079 28.738 -0.080 0.000 1.167 110 Q HN 0.666 nan 8.270 nan 0.000 0.418 111 I N -4.460 115.994 120.570 -0.193 0.000 3.145 111 I HA 0.686 4.858 4.170 0.003 0.000 0.313 111 I C -0.277 175.766 176.117 -0.125 0.000 1.122 111 I CA -1.480 59.723 61.300 -0.162 0.000 0.987 111 I CB 2.101 39.949 38.000 -0.253 0.000 1.236 111 I HN -0.122 nan 8.210 nan 0.000 0.453 112 D N 1.006 121.356 120.400 -0.083 0.000 2.253 112 D HA 0.219 4.861 4.640 0.003 0.000 0.249 112 D C 1.154 177.410 176.300 -0.073 0.000 1.049 112 D CA -0.592 53.367 54.000 -0.070 0.000 0.929 112 D CB 1.571 42.344 40.800 -0.045 0.000 1.176 112 D HN 0.686 nan 8.370 nan 0.000 0.437 113 K N 0.280 120.631 120.400 -0.082 0.000 2.173 113 K HA -0.227 4.095 4.320 0.003 0.000 0.207 113 K C 1.240 177.776 176.600 -0.107 0.000 1.046 113 K CA 1.873 58.099 56.287 -0.100 0.000 0.929 113 K CB -0.829 31.597 32.500 -0.124 0.000 0.720 113 K HN 0.518 nan 8.250 nan 0.000 0.453 114 T N -1.219 113.286 114.554 -0.081 0.000 3.072 114 T HA 0.003 4.355 4.350 0.003 0.000 0.266 114 T C 1.181 175.904 174.700 0.037 0.000 1.127 114 T CA 0.871 62.939 62.100 -0.053 0.000 1.107 114 T CB 0.038 68.894 68.868 -0.019 0.000 0.910 114 T HN 0.436 nan 8.240 nan 0.000 0.513 115 E N 0.668 120.888 120.200 0.035 0.000 2.474 115 E HA 0.496 4.848 4.350 0.003 0.000 0.195 115 E C 0.618 177.299 176.600 0.134 0.000 1.039 115 E CA -0.242 56.215 56.400 0.095 0.000 0.881 115 E CB 0.491 30.233 29.700 0.071 0.000 0.970 115 E HN 0.637 nan 8.360 nan 0.000 0.486 116 A N 0.669 123.540 122.820 0.086 0.000 2.386 116 A HA 0.724 5.046 4.320 0.003 0.000 0.308 116 A C -1.149 176.482 177.584 0.078 0.000 1.128 116 A CA -0.652 51.440 52.037 0.091 0.000 0.789 116 A CB 1.995 21.019 19.000 0.040 0.000 1.325 116 A HN 0.039 nan 8.150 nan 0.000 0.437 117 V N 1.349 121.282 119.914 0.031 0.000 2.733 117 V HA 0.672 4.794 4.120 0.003 0.000 0.306 117 V C -1.127 174.923 176.094 -0.074 0.000 1.084 117 V CA -0.567 61.729 62.300 -0.008 0.000 0.905 117 V CB 1.748 33.542 31.823 -0.048 0.000 1.010 117 V HN 1.096 nan 8.190 nan 0.000 0.424 118 M N 7.331 126.906 119.600 -0.043 0.000 2.144 118 M HA 0.650 5.132 4.480 0.003 0.000 0.356 118 M C -1.240 174.996 176.300 -0.108 0.000 1.217 118 M CA 0.162 55.441 55.300 -0.037 0.000 1.087 118 M CB 1.248 33.884 32.600 0.061 0.000 1.609 118 M HN 0.484 nan 8.290 nan 0.000 0.467 119 V N 5.319 125.107 119.914 -0.211 0.000 2.417 119 V HA 0.992 5.114 4.120 0.003 0.000 0.291 119 V C 0.430 176.516 176.094 -0.013 0.000 1.024 119 V CA -0.224 61.943 62.300 -0.221 0.000 0.861 119 V CB 0.794 32.229 31.823 -0.647 0.000 0.985 119 V HN 1.019 nan 8.190 nan 0.000 0.436 120 G N 3.036 111.891 108.800 0.090 0.000 2.495 120 G HA2 0.309 4.271 3.960 0.003 0.000 0.294 120 G HA3 0.309 4.271 3.960 0.003 0.000 0.294 120 G C -0.076 174.979 174.900 0.258 0.000 1.397 120 G CA 0.050 45.244 45.100 0.156 0.000 0.790 120 G HN 0.553 nan 8.290 nan 0.000 0.486 121 N N -1.612 117.229 118.700 0.235 0.000 2.332 121 N HA 0.072 4.814 4.740 0.003 0.000 0.190 121 N C 0.091 175.842 175.510 0.401 0.000 1.117 121 N CA 0.405 53.637 53.050 0.303 0.000 0.883 121 N CB 0.894 39.467 38.487 0.143 0.000 1.089 121 N HN 0.327 nan 8.380 nan 0.000 0.480 122 T N 1.735 116.420 114.554 0.218 0.000 2.744 122 T HA 0.228 4.580 4.350 0.003 0.000 0.291 122 T C 0.378 175.077 174.700 -0.002 0.000 0.957 122 T CA -0.643 61.549 62.100 0.154 0.000 1.002 122 T CB 1.108 70.017 68.868 0.068 0.000 0.919 122 T HN 0.033 nan 8.240 nan 0.000 0.468 123 F N 2.999 122.851 119.950 -0.164 0.000 2.075 123 F HA -0.069 4.461 4.527 0.005 0.000 0.297 123 F C 1.978 177.593 175.800 -0.309 0.000 1.113 123 F CA 1.627 59.311 58.000 -0.526 0.000 1.218 123 F CB 0.081 38.798 39.000 -0.472 0.000 0.984 123 F HN 0.524 nan 8.300 nan 0.000 0.472 124 E N -0.516 119.623 120.200 -0.102 0.000 2.358 124 E HA -0.067 4.285 4.350 0.003 0.000 0.195 124 E C 2.181 178.699 176.600 -0.136 0.000 1.010 124 E CA 1.102 57.424 56.400 -0.130 0.000 0.856 124 E CB -0.115 29.599 29.700 0.023 0.000 0.795 124 E HN 0.495 nan 8.360 nan 0.000 0.504 125 S N -0.447 115.195 115.700 -0.097 0.000 2.591 125 S HA 0.041 4.512 4.470 0.003 0.000 0.235 125 S C 1.296 175.900 174.600 0.007 0.000 1.074 125 S CA 0.145 58.328 58.200 -0.029 0.000 0.925 125 S CB 0.044 63.245 63.200 0.001 0.000 0.818 125 S HN -0.008 nan 8.310 nan 0.000 0.535 126 D N 1.785 122.157 120.400 -0.047 0.000 2.149 126 D HA 0.152 4.794 4.640 0.003 0.000 0.206 126 D C 1.930 178.153 176.300 -0.128 0.000 0.967 126 D CA 0.705 54.711 54.000 0.011 0.000 0.848 126 D CB -0.108 40.694 40.800 0.005 0.000 0.998 126 D HN 0.290 nan 8.370 nan 0.000 0.474 127 I N 1.097 121.438 120.570 -0.381 0.000 2.296 127 I HA -0.085 4.087 4.170 0.003 0.000 0.242 127 I C 2.461 178.228 176.117 -0.584 0.000 1.087 127 I CA 0.402 61.386 61.300 -0.525 0.000 1.393 127 I CB -0.831 36.648 38.000 -0.868 0.000 1.093 127 I HN -0.040 nan 8.210 nan 0.000 0.421 128 I N 1.377 121.481 120.570 -0.776 0.000 2.179 128 I HA -0.183 3.989 4.170 0.003 0.000 0.242 128 I C 2.669 178.539 176.117 -0.411 0.000 1.088 128 I CA 1.657 62.586 61.300 -0.618 0.000 1.357 128 I CB -1.641 35.975 38.000 -0.641 0.000 1.051 128 I HN 0.206 nan 8.210 nan 0.000 0.409 129 G N 0.646 109.257 108.800 -0.314 0.000 2.469 129 G HA2 -0.268 3.694 3.960 0.003 0.000 0.219 129 G HA3 -0.268 3.694 3.960 0.003 0.000 0.219 129 G C 1.835 176.130 174.900 -1.009 0.000 1.150 129 G CA 1.134 46.041 45.100 -0.321 0.000 0.763 129 G HN 0.506 nan 8.290 nan 0.000 0.561 130 A N 0.671 123.016 122.820 -0.792 0.000 1.897 130 A HA -0.048 4.274 4.320 0.003 0.000 0.215 130 A C 2.203 179.467 177.584 -0.534 0.000 1.181 130 A CA 1.718 53.293 52.037 -0.771 0.000 0.620 130 A CB -0.607 18.190 19.000 -0.338 0.000 0.821 130 A HN 0.438 nan 8.150 nan 0.000 0.443 131 N N -0.160 118.293 118.700 -0.411 0.000 2.104 131 N HA -0.173 4.569 4.740 0.003 0.000 0.190 131 N C 1.892 177.220 175.510 -0.304 0.000 1.024 131 N CA 1.347 54.209 53.050 -0.315 0.000 0.853 131 N CB -0.142 38.184 38.487 -0.268 0.000 1.008 131 N HN 0.492 nan 8.380 nan 0.000 0.424 132 R N 0.018 120.323 120.500 -0.324 0.000 2.189 132 R HA 0.065 4.406 4.340 0.003 0.000 0.218 132 R C 1.785 177.930 176.300 -0.258 0.000 1.074 132 R CA 0.908 56.856 56.100 -0.253 0.000 0.991 132 R CB -0.025 30.146 30.300 -0.214 0.000 0.883 132 R HN 0.176 nan 8.270 nan 0.000 0.457 133 A N 0.114 122.712 122.820 -0.370 0.000 2.251 133 A HA 0.254 4.576 4.320 0.003 0.000 0.209 133 A C 1.307 178.733 177.584 -0.263 0.000 1.187 133 A CA 0.615 52.462 52.037 -0.317 0.000 0.823 133 A CB -0.023 18.692 19.000 -0.474 0.000 0.846 133 A HN 0.404 nan 8.150 nan 0.000 0.486 134 G N -0.880 107.754 108.800 -0.276 0.000 2.143 134 G HA2 -0.222 3.740 3.960 0.003 0.000 0.249 134 G HA3 -0.222 3.740 3.960 0.003 0.000 0.249 134 G C 0.017 174.730 174.900 -0.312 0.000 0.981 134 G CA 0.374 45.318 45.100 -0.261 0.000 0.665 134 G HN 0.484 nan 8.290 nan 0.000 0.528 135 I N 1.736 122.115 120.570 -0.319 0.000 2.392 135 I HA 0.383 4.555 4.170 0.003 0.000 0.295 135 I C 0.913 176.874 176.117 -0.260 0.000 0.985 135 I CA -1.327 59.801 61.300 -0.286 0.000 1.221 135 I CB 0.894 38.778 38.000 -0.194 0.000 1.366 135 I HN 0.025 nan 8.210 nan 0.000 0.467 136 H N 3.948 122.972 119.070 -0.077 0.000 2.913 136 H HA 0.371 4.928 4.556 0.003 0.000 0.365 136 H C -0.073 175.224 175.328 -0.053 0.000 1.155 136 H CA -0.041 55.987 56.048 -0.034 0.000 1.417 136 H CB 0.748 30.532 29.762 0.036 0.000 1.386 136 H HN 0.698 nan 8.280 nan 0.000 0.614 137 A N 2.532 125.420 122.820 0.114 0.000 2.435 137 A HA 0.595 4.916 4.320 0.003 0.000 0.304 137 A C -0.485 177.142 177.584 0.071 0.000 1.064 137 A CA -0.674 51.386 52.037 0.038 0.000 0.727 137 A CB 1.342 20.323 19.000 -0.032 0.000 1.284 137 A HN 0.578 nan 8.150 nan 0.000 0.415 138 I N 1.183 121.776 120.570 0.038 0.000 2.378 138 I HA 0.348 4.520 4.170 0.003 0.000 0.291 138 I C -1.264 174.962 176.117 0.182 0.000 0.992 138 I CA -0.197 61.145 61.300 0.069 0.000 1.154 138 I CB 1.617 39.593 38.000 -0.041 0.000 1.315 138 I HN 0.740 nan 8.210 nan 0.000 0.448 139 W N 8.638 129.943 121.300 0.007 0.000 2.424 139 W HA 0.505 5.165 4.660 0.001 0.000 0.318 139 W C -1.205 175.319 176.519 0.008 0.000 1.016 139 W CA -1.421 55.941 57.345 0.027 0.000 1.268 139 W CB 0.868 30.376 29.460 0.080 0.000 1.297 139 W HN 0.211 nan 8.180 nan 0.000 0.428 140 L N 6.702 127.962 121.223 0.063 0.000 2.462 140 L HA 0.087 4.429 4.340 0.003 0.000 0.272 140 L C 1.215 177.767 176.870 -0.529 0.000 1.166 140 L CA -0.025 54.705 54.840 -0.184 0.000 0.880 140 L CB 0.573 42.572 42.059 -0.099 0.000 1.142 140 L HN 0.422 nan 8.230 nan 0.000 0.473 141 Q N 0.877 120.325 119.800 -0.586 0.000 2.319 141 Q HA 0.064 4.406 4.340 0.003 0.000 0.209 141 Q C 0.262 175.724 176.000 -0.898 0.000 0.884 141 Q CA -0.097 55.279 55.803 -0.712 0.000 0.938 141 Q CB 0.023 28.480 28.738 -0.468 0.000 1.098 141 Q HN 0.583 nan 8.270 nan 0.000 0.517 142 N N 3.239 121.226 118.700 -1.189 0.000 2.417 142 N HA -0.037 4.705 4.740 0.003 0.000 0.272 142 N C -1.963 173.145 175.510 -0.671 0.000 1.304 142 N CA -1.042 51.159 53.050 -1.414 0.000 0.906 142 N CB 1.058 38.908 38.487 -1.063 0.000 1.135 142 N HN -0.095 nan 8.380 nan 0.000 0.483 143 P HA -0.052 nan 4.420 nan 0.000 0.231 143 P C 0.514 177.725 177.300 -0.148 0.000 1.158 143 P CA 0.855 63.814 63.100 -0.234 0.000 0.763 143 P CB 0.279 31.905 31.700 -0.123 0.000 0.805 144 E N -0.527 119.583 120.200 -0.151 0.000 2.118 144 E HA -0.132 4.220 4.350 0.003 0.000 0.195 144 E C 1.640 178.186 176.600 -0.089 0.000 0.992 144 E CA 1.759 58.105 56.400 -0.089 0.000 0.804 144 E CB -0.217 29.440 29.700 -0.073 0.000 0.741 144 E HN 0.282 nan 8.360 nan 0.000 0.458 145 V N -2.568 117.268 119.914 -0.129 0.000 3.539 145 V HA 0.214 4.336 4.120 0.003 0.000 0.262 145 V C 0.880 176.941 176.094 -0.054 0.000 1.381 145 V CA -0.580 61.671 62.300 -0.083 0.000 1.060 145 V CB 0.201 31.978 31.823 -0.077 0.000 0.842 145 V HN 0.193 nan 8.190 nan 0.000 0.445 146 C N 3.404 122.634 119.300 -0.117 0.000 2.627 146 C HA 0.566 5.027 4.460 0.003 0.000 0.404 146 C C 0.086 175.109 174.990 0.055 0.000 1.340 146 C CA -0.392 58.590 59.018 -0.059 0.000 1.758 146 C CB -1.713 25.855 27.740 -0.287 0.000 2.501 146 C HN 0.570 nan 8.230 nan 0.000 0.588 147 L N 6.666 128.012 121.223 0.205 0.000 2.341 147 L HA 0.608 4.950 4.340 0.003 0.000 0.278 147 L C -0.314 176.739 176.870 0.306 0.000 1.005 147 L CA -0.188 54.762 54.840 0.183 0.000 0.818 147 L CB 1.408 43.539 42.059 0.121 0.000 1.259 147 L HN 0.700 nan 8.230 nan 0.000 0.418 148 Q N 1.821 121.750 119.800 0.214 0.000 2.331 148 Q HA 0.168 4.510 4.340 0.003 0.000 0.249 148 Q C -1.033 175.022 176.000 0.092 0.000 0.913 148 Q CA -0.450 55.471 55.803 0.195 0.000 0.874 148 Q CB 2.363 31.220 28.738 0.198 0.000 1.384 148 Q HN 0.648 nan 8.270 nan 0.000 0.427 149 D N 2.287 122.738 120.400 0.084 0.000 2.271 149 D HA 0.069 4.711 4.640 0.003 0.000 0.206 149 D C -0.335 175.983 176.300 0.031 0.000 0.967 149 D CA 0.947 54.978 54.000 0.051 0.000 0.867 149 D CB 0.778 41.609 40.800 0.053 0.000 0.960 149 D HN 0.518 nan 8.370 nan 0.000 0.509 150 E N -0.219 119.999 120.200 0.030 0.000 2.375 150 E HA 0.216 4.568 4.350 0.003 0.000 0.280 150 E C -0.832 175.744 176.600 -0.040 0.000 0.972 150 E CA -0.578 55.827 56.400 0.007 0.000 0.782 150 E CB 1.773 31.494 29.700 0.035 0.000 1.229 150 E HN -0.213 nan 8.360 nan 0.000 0.439 151 R N 3.320 123.777 120.500 -0.071 0.000 3.688 151 R HA 0.179 4.521 4.340 0.003 0.000 0.194 151 R C -0.047 176.269 176.300 0.026 0.000 1.677 151 R CA 0.026 56.058 56.100 -0.114 0.000 1.351 151 R CB -0.731 29.519 30.300 -0.083 0.000 1.338 151 R HN 0.281 nan 8.270 nan 0.000 0.731 152 L N 3.647 124.964 121.223 0.157 0.000 2.456 152 L HA 0.148 4.490 4.340 0.003 0.000 0.272 152 L C -1.457 175.528 176.870 0.192 0.000 1.189 152 L CA -1.577 53.372 54.840 0.182 0.000 0.846 152 L CB 0.039 42.213 42.059 0.192 0.000 1.111 152 L HN 0.151 nan 8.230 nan 0.000 0.475 153 P HA 0.382 nan 4.420 nan 0.000 0.277 153 P C -0.913 176.414 177.300 0.045 0.000 1.240 153 P CA -0.313 62.830 63.100 0.071 0.000 0.798 153 P CB 1.591 33.311 31.700 0.034 0.000 0.979 154 L N 0.590 121.836 121.223 0.039 0.000 2.194 154 L HA 0.695 5.037 4.340 0.003 0.000 0.248 154 L C 0.263 177.122 176.870 -0.019 0.000 1.071 154 L CA -1.233 53.601 54.840 -0.009 0.000 0.901 154 L CB 1.876 43.948 42.059 0.022 0.000 1.497 154 L HN 0.233 nan 8.230 nan 0.000 0.442 155 V N -2.157 117.724 119.914 -0.054 0.000 3.141 155 V HA 1.033 5.155 4.120 0.003 0.000 0.312 155 V C -1.031 175.009 176.094 -0.089 0.000 1.157 155 V CA -0.642 61.622 62.300 -0.061 0.000 1.041 155 V CB 1.807 33.581 31.823 -0.083 0.000 1.071 155 V HN 0.879 nan 8.190 nan 0.000 0.441 156 A N 1.830 124.589 122.820 -0.101 0.000 2.459 156 A HA 0.918 5.239 4.320 0.003 0.000 0.296 156 A C -2.685 174.767 177.584 -0.220 0.000 1.039 156 A CA -1.164 50.756 52.037 -0.194 0.000 0.698 156 A CB 1.095 20.096 19.000 0.002 0.000 1.261 156 A HN 0.954 nan 8.150 nan 0.000 0.405 157 P HA 0.453 nan 4.420 nan 0.000 0.272 157 P C -2.629 174.397 177.300 -0.457 0.000 1.240 157 P CA -0.888 61.708 63.100 -0.841 0.000 0.791 157 P CB -0.217 31.027 31.700 -0.760 0.000 0.978 158 P HA 0.193 nan 4.420 nan 0.000 0.273 158 P C -0.713 176.361 177.300 -0.376 0.000 1.250 158 P CA -0.014 62.791 63.100 -0.492 0.000 0.793 158 P CB 0.382 31.821 31.700 -0.435 0.000 1.011 159 F N -1.040 119.125 119.950 0.359 0.000 2.403 159 F HA 0.370 4.898 4.527 0.002 0.000 0.326 159 F C 0.477 176.355 175.800 0.129 0.000 1.081 159 F CA -0.722 57.386 58.000 0.179 0.000 1.041 159 F CB 1.109 40.161 39.000 0.088 0.000 1.234 159 F HN -0.097 nan 8.300 nan 0.000 0.503 160 V N 4.506 124.607 119.914 0.311 0.000 2.349 160 V HA 0.322 4.444 4.120 0.003 0.000 0.284 160 V C -0.433 175.799 176.094 0.229 0.000 1.014 160 V CA -0.629 61.810 62.300 0.231 0.000 0.826 160 V CB 1.076 33.031 31.823 0.221 0.000 1.009 160 V HN 0.396 nan 8.190 nan 0.000 0.431 161 I N 7.883 128.561 120.570 0.179 0.000 2.325 161 I HA 0.390 4.562 4.170 0.003 0.000 0.291 161 I C -2.109 174.099 176.117 0.150 0.000 1.019 161 I CA -2.697 58.676 61.300 0.122 0.000 1.302 161 I CB 1.530 39.560 38.000 0.050 0.000 1.401 161 I HN 0.365 nan 8.210 nan 0.000 0.485 162 P HA 0.330 nan 4.420 nan 0.000 0.284 162 P C -0.642 176.691 177.300 0.055 0.000 1.253 162 P CA -0.142 63.010 63.100 0.086 0.000 0.800 162 P CB 1.867 33.591 31.700 0.040 0.000 0.961 163 V N 0.764 120.701 119.914 0.038 0.000 3.102 163 V HA 0.401 4.523 4.120 0.003 0.000 0.312 163 V C 0.927 177.067 176.094 0.076 0.000 1.135 163 V CA -0.886 61.457 62.300 0.071 0.000 1.022 163 V CB 2.308 34.174 31.823 0.071 0.000 1.056 163 V HN 0.698 nan 8.190 nan 0.000 0.436 164 W N 0.441 121.715 121.300 -0.044 0.000 2.441 164 W HA 0.149 4.809 4.660 0.001 0.000 0.302 164 W C 0.309 176.806 176.519 -0.037 0.000 1.191 164 W CA 2.037 59.349 57.345 -0.056 0.000 1.327 164 W CB 0.416 29.850 29.460 -0.043 0.000 1.128 164 W HN 0.887 nan 8.180 nan 0.000 0.522 165 D N -2.562 117.902 120.400 0.107 0.000 2.865 165 D HA 0.056 4.698 4.640 0.003 0.000 0.343 165 D C 1.206 177.575 176.300 0.115 0.000 1.372 165 D CA -0.366 53.660 54.000 0.044 0.000 0.862 165 D CB 0.332 41.179 40.800 0.078 0.000 1.425 165 D HN -0.189 nan 8.370 nan 0.000 0.501 166 L N 1.007 122.301 121.223 0.118 0.000 2.043 166 L HA -0.197 4.145 4.340 0.003 0.000 0.212 166 L C 2.469 179.427 176.870 0.145 0.000 1.075 166 L CA 2.029 56.966 54.840 0.162 0.000 0.752 166 L CB -0.522 41.605 42.059 0.113 0.000 0.891 166 L HN 0.426 nan 8.230 nan 0.000 0.432 167 A N -0.088 122.801 122.820 0.114 0.000 2.070 167 A HA -0.221 4.101 4.320 0.003 0.000 0.220 167 A C 1.607 179.248 177.584 0.094 0.000 1.159 167 A CA 2.059 54.152 52.037 0.094 0.000 0.656 167 A CB -0.566 18.481 19.000 0.078 0.000 0.800 167 A HN 0.465 nan 8.150 nan 0.000 0.453 168 D N -1.110 119.354 120.400 0.107 0.000 2.340 168 D HA 0.111 4.753 4.640 0.003 0.000 0.220 168 D C 1.529 177.874 176.300 0.075 0.000 1.039 168 D CA 0.262 54.315 54.000 0.089 0.000 0.866 168 D CB 0.188 41.051 40.800 0.105 0.000 0.913 168 D HN 0.206 nan 8.370 nan 0.000 0.523 169 V N 1.456 121.424 119.914 0.091 0.000 2.343 169 V HA -0.144 3.978 4.120 0.003 0.000 0.247 169 V C -0.648 175.462 176.094 0.027 0.000 1.051 169 V CA 1.617 63.949 62.300 0.052 0.000 1.036 169 V CB -1.047 30.832 31.823 0.094 0.000 0.654 169 V HN 0.184 nan 8.190 nan 0.000 0.451 170 P HA -0.110 nan 4.420 nan 0.000 0.215 170 P C 1.770 179.113 177.300 0.073 0.000 1.153 170 P CA 2.320 65.470 63.100 0.083 0.000 0.853 170 P CB -0.061 31.703 31.700 0.108 0.000 0.788 171 E N 0.182 120.416 120.200 0.058 0.000 2.038 171 E HA -0.239 4.113 4.350 0.003 0.000 0.195 171 E C 2.173 178.789 176.600 0.026 0.000 1.000 171 E CA 1.900 58.327 56.400 0.044 0.000 0.803 171 E CB -1.787 27.934 29.700 0.035 0.000 0.750 171 E HN 0.242 nan 8.360 nan 0.000 0.448 172 A N 0.376 123.202 122.820 0.010 0.000 1.917 172 A HA -0.058 4.264 4.320 0.003 0.000 0.219 172 A C 2.572 180.133 177.584 -0.038 0.000 1.182 172 A CA 1.739 53.767 52.037 -0.014 0.000 0.633 172 A CB -0.526 18.465 19.000 -0.015 0.000 0.819 172 A HN 0.491 nan 8.150 nan 0.000 0.448 173 L N -0.850 120.337 121.223 -0.060 0.000 2.046 173 L HA -0.156 4.186 4.340 0.003 0.000 0.208 173 L C 2.494 179.407 176.870 0.072 0.000 1.077 173 L CA 0.987 55.763 54.840 -0.105 0.000 0.747 173 L CB -0.420 41.441 42.059 -0.330 0.000 0.896 173 L HN 0.372 nan 8.230 nan 0.000 0.432 174 L N -0.586 120.707 121.223 0.116 0.000 2.217 174 L HA -0.185 4.157 4.340 0.003 0.000 0.211 174 L C 2.450 179.355 176.870 0.058 0.000 1.107 174 L CA 0.791 55.711 54.840 0.133 0.000 0.783 174 L CB -0.192 41.932 42.059 0.108 0.000 0.919 174 L HN 0.342 nan 8.230 nan 0.000 0.442 175 L N -0.345 120.887 121.223 0.015 0.000 2.056 175 L HA -0.204 4.138 4.340 0.003 0.000 0.207 175 L C 2.405 179.242 176.870 -0.056 0.000 1.078 175 L CA 1.260 56.083 54.840 -0.028 0.000 0.749 175 L CB 0.023 42.053 42.059 -0.047 0.000 0.901 175 L HN 0.187 nan 8.230 nan 0.000 0.433 176 L N -0.196 120.992 121.223 -0.060 0.000 2.109 176 L HA -0.210 4.132 4.340 0.003 0.000 0.207 176 L C 2.629 179.483 176.870 -0.027 0.000 1.086 176 L CA 1.183 55.957 54.840 -0.110 0.000 0.760 176 L CB -0.435 41.533 42.059 -0.151 0.000 0.910 176 L HN 0.265 nan 8.230 nan 0.000 0.437 177 K N 0.924 121.362 120.400 0.063 0.000 2.063 177 K HA -0.246 4.076 4.320 0.003 0.000 0.208 177 K C 2.491 179.125 176.600 0.057 0.000 1.048 177 K CA 2.087 58.441 56.287 0.111 0.000 0.928 177 K CB -0.061 32.546 32.500 0.179 0.000 0.713 177 K HN 0.180 nan 8.250 nan 0.000 0.442 178 K N 0.909 121.327 120.400 0.029 0.000 2.103 178 K HA -0.096 4.226 4.320 0.003 0.000 0.207 178 K C 1.231 177.833 176.600 0.004 0.000 1.048 178 K CA 1.774 58.068 56.287 0.011 0.000 0.930 178 K CB -1.071 31.428 32.500 -0.002 0.000 0.716 178 K HN 0.445 nan 8.250 nan 0.000 0.444 179 I N 0.000 120.562 120.570 -0.013 0.000 2.984 179 I HA 0.000 4.172 4.170 0.003 0.000 0.288 179 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 179 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494