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 3ogl_1_C DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.017 0.000 0.988 5 K CA 0.000 56.294 56.287 0.012 0.000 0.838 5 K CB 0.000 32.508 32.500 0.013 0.000 1.064 6 I N 1.439 122.024 120.570 0.025 0.000 2.740 6 I HA 0.495 4.562 4.170 -0.171 0.000 0.303 6 I C -0.435 175.712 176.117 0.050 0.000 1.044 6 I CA -1.571 59.747 61.300 0.030 0.000 1.064 6 I CB 2.211 40.225 38.000 0.023 0.000 1.249 6 I HN 0.187 nan 8.210 nan 0.000 0.433 7 V N 5.640 125.585 119.914 0.052 0.000 2.398 7 V HA 0.421 4.438 4.120 -0.171 0.000 0.286 7 V C -0.212 175.934 176.094 0.087 0.000 1.026 7 V CA -0.476 61.869 62.300 0.075 0.000 0.868 7 V CB 1.468 33.326 31.823 0.058 0.000 0.982 7 V HN 0.400 nan 8.190 nan 0.000 0.443 8 L N 5.519 126.823 121.223 0.136 0.000 2.319 8 L HA 0.566 4.803 4.340 -0.171 0.000 0.281 8 L C -0.051 176.929 176.870 0.183 0.000 1.005 8 L CA -0.594 54.321 54.840 0.125 0.000 0.828 8 L CB 1.328 43.438 42.059 0.084 0.000 1.227 8 L HN 0.479 nan 8.230 nan 0.000 0.415 9 K N 2.476 122.957 120.400 0.135 0.000 2.264 9 K HA 0.301 4.518 4.320 -0.171 0.000 0.277 9 K C 0.258 176.944 176.600 0.143 0.000 1.067 9 K CA -0.240 56.135 56.287 0.147 0.000 0.900 9 K CB 1.615 34.174 32.500 0.100 0.000 1.124 9 K HN 0.664 nan 8.250 nan 0.000 0.469 10 S N 1.458 117.273 115.700 0.191 0.000 2.617 10 S HA -0.032 4.335 4.470 -0.171 0.000 0.255 10 S C 1.163 175.830 174.600 0.111 0.000 1.318 10 S CA -0.256 58.032 58.200 0.148 0.000 0.978 10 S CB 1.230 64.555 63.200 0.209 0.000 0.961 10 S HN 0.528 nan 8.310 nan 0.000 0.582 11 S N 0.249 115.999 115.700 0.084 0.000 2.720 11 S HA 0.080 4.447 4.470 -0.171 0.000 0.222 11 S C -0.334 174.297 174.600 0.051 0.000 0.958 11 S CA 0.512 58.745 58.200 0.055 0.000 0.943 11 S CB -1.115 62.099 63.200 0.023 0.000 0.779 11 S HN 0.748 nan 8.310 nan 0.000 0.526 12 D N -0.951 119.491 120.400 0.069 0.000 2.914 12 D HA 0.303 4.840 4.640 -0.171 0.000 0.349 12 D C 0.375 176.713 176.300 0.063 0.000 1.540 12 D CA -0.090 53.945 54.000 0.057 0.000 0.778 12 D CB -0.409 40.424 40.800 0.054 0.000 1.213 12 D HN 0.195 nan 8.370 nan 0.000 0.451 13 G N 0.774 109.616 108.800 0.069 0.000 2.402 13 G HA2 -0.096 3.761 3.960 -0.171 0.000 0.206 13 G HA3 -0.096 3.761 3.960 -0.171 0.000 0.206 13 G C -0.389 174.554 174.900 0.073 0.000 0.637 13 G CA -0.213 44.926 45.100 0.065 0.000 0.974 13 G HN 0.277 nan 8.290 nan 0.000 0.308 14 E N 1.433 121.696 120.200 0.106 0.000 2.777 14 E HA 0.148 4.396 4.350 -0.171 0.000 0.375 14 E C 0.110 176.784 176.600 0.124 0.000 1.093 14 E CA -0.374 56.085 56.400 0.099 0.000 0.755 14 E CB 0.534 30.355 29.700 0.202 0.000 1.595 14 E HN 0.521 nan 8.360 nan 0.000 0.380 15 S N 1.271 116.989 115.700 0.029 0.000 2.558 15 S HA 0.162 4.529 4.470 -0.171 0.000 0.293 15 S C -0.078 174.487 174.600 -0.058 0.000 1.292 15 S CA 0.459 58.686 58.200 0.045 0.000 1.063 15 S CB 0.120 63.323 63.200 0.004 0.000 0.831 15 S HN 0.228 nan 8.310 nan 0.000 0.499 16 F N 1.342 121.309 119.950 0.029 0.000 2.499 16 F HA 0.289 4.713 4.527 -0.171 0.000 0.333 16 F C 0.171 175.986 175.800 0.024 0.000 1.138 16 F CA -0.824 57.195 58.000 0.030 0.000 0.945 16 F CB 1.515 40.538 39.000 0.039 0.000 1.181 16 F HN 0.481 nan 8.300 nan 0.000 0.435 17 E N 4.017 124.292 120.200 0.125 0.000 2.129 17 E HA 0.480 4.728 4.350 -0.171 0.000 0.283 17 E C -1.174 175.494 176.600 0.114 0.000 1.080 17 E CA -0.283 56.170 56.400 0.088 0.000 0.867 17 E CB 0.627 30.347 29.700 0.034 0.000 1.056 17 E HN 0.420 nan 8.360 nan 0.000 0.404 18 V N 1.152 121.124 119.914 0.097 0.000 3.007 18 V HA 0.604 4.621 4.120 -0.171 0.000 0.311 18 V C -0.400 175.719 176.094 0.042 0.000 1.120 18 V CA -1.147 61.199 62.300 0.077 0.000 0.980 18 V CB 1.903 33.776 31.823 0.083 0.000 1.033 18 V HN 0.562 nan 8.190 nan 0.000 0.429 19 E N 1.097 121.312 120.200 0.026 0.000 2.392 19 E HA 0.246 4.494 4.350 -0.171 0.000 0.256 19 E C 0.912 177.514 176.600 0.005 0.000 1.145 19 E CA 0.369 56.775 56.400 0.010 0.000 0.929 19 E CB 0.925 30.623 29.700 -0.002 0.000 0.998 19 E HN 0.958 nan 8.360 nan 0.000 0.442 20 E N 1.592 121.791 120.200 -0.002 0.000 2.013 20 E HA -0.285 3.963 4.350 -0.171 0.000 0.202 20 E C 1.651 178.243 176.600 -0.012 0.000 1.018 20 E CA 2.162 58.558 56.400 -0.007 0.000 0.834 20 E CB -0.363 29.331 29.700 -0.011 0.000 0.770 20 E HN 0.546 nan 8.360 nan 0.000 0.459 21 A N -0.059 122.751 122.820 -0.017 0.000 2.121 21 A HA -0.046 4.172 4.320 -0.171 0.000 0.218 21 A C 2.422 179.992 177.584 -0.022 0.000 1.154 21 A CA 1.257 53.281 52.037 -0.022 0.000 0.679 21 A CB -0.386 18.598 19.000 -0.026 0.000 0.795 21 A HN 0.241 nan 8.150 nan 0.000 0.458 22 V N -0.512 119.392 119.914 -0.018 0.000 2.323 22 V HA -0.164 3.853 4.120 -0.171 0.000 0.244 22 V C 2.949 179.039 176.094 -0.007 0.000 1.041 22 V CA 1.796 64.087 62.300 -0.016 0.000 1.025 22 V CB -0.763 31.054 31.823 -0.009 0.000 0.656 22 V HN 0.575 nan 8.190 nan 0.000 0.451 23 A N -0.827 121.991 122.820 -0.003 0.000 2.119 23 A HA -0.008 4.209 4.320 -0.171 0.000 0.217 23 A C 2.026 179.604 177.584 -0.011 0.000 1.153 23 A CA 1.022 53.057 52.037 -0.003 0.000 0.692 23 A CB -0.396 18.606 19.000 0.003 0.000 0.799 23 A HN 0.520 nan 8.150 nan 0.000 0.458 24 L N -0.525 120.688 121.223 -0.016 0.000 2.554 24 L HA -0.010 4.228 4.340 -0.171 0.000 0.226 24 L C 1.883 178.743 176.870 -0.017 0.000 1.137 24 L CA 0.140 54.966 54.840 -0.023 0.000 0.863 24 L CB -0.237 41.804 42.059 -0.030 0.000 0.985 24 L HN 0.292 nan 8.230 nan 0.000 0.451 25 E N 0.007 120.202 120.200 -0.009 0.000 2.153 25 E HA -0.125 4.122 4.350 -0.171 0.000 0.194 25 E C 1.177 177.782 176.600 0.009 0.000 0.988 25 E CA 0.496 56.898 56.400 0.002 0.000 0.811 25 E CB -0.020 29.685 29.700 0.008 0.000 0.746 25 E HN 0.167 nan 8.360 nan 0.000 0.466 26 S N 1.186 116.887 115.700 0.002 0.000 2.405 26 S HA 0.044 4.411 4.470 -0.171 0.000 0.291 26 S C 0.884 175.485 174.600 0.001 0.000 1.137 26 S CA -0.300 57.898 58.200 -0.003 0.000 1.061 26 S CB 0.520 63.705 63.200 -0.025 0.000 1.001 26 S HN 0.056 nan 8.310 nan 0.000 0.507 27 Q N 3.008 122.825 119.800 0.028 0.000 2.508 27 Q HA -0.071 4.166 4.340 -0.171 0.000 0.214 27 Q C 1.218 177.296 176.000 0.130 0.000 0.979 27 Q CA 1.140 56.997 55.803 0.090 0.000 0.911 27 Q CB -0.058 28.763 28.738 0.138 0.000 0.969 27 Q HN 0.743 nan 8.270 nan 0.000 0.504 28 T N 0.324 114.892 114.554 0.024 0.000 2.937 28 T HA 0.063 4.311 4.350 -0.171 0.000 0.260 28 T C 1.752 176.438 174.700 -0.024 0.000 1.051 28 T CA 0.463 62.550 62.100 -0.023 0.000 1.141 28 T CB 0.153 68.933 68.868 -0.146 0.000 0.879 28 T HN 0.244 nan 8.240 nan 0.000 0.459 29 I N 1.164 121.713 120.570 -0.035 0.000 2.876 29 I HA 0.091 4.158 4.170 -0.171 0.000 0.264 29 I C 2.789 178.891 176.117 -0.024 0.000 1.204 29 I CA 0.334 61.615 61.300 -0.031 0.000 1.485 29 I CB -0.460 37.519 38.000 -0.034 0.000 1.103 29 I HN 0.154 nan 8.210 nan 0.000 0.446 30 A N 0.866 123.667 122.820 -0.032 0.000 1.841 30 A HA -0.179 4.038 4.320 -0.171 0.000 0.214 30 A C 1.982 179.491 177.584 -0.126 0.000 1.195 30 A CA 1.237 53.218 52.037 -0.094 0.000 0.611 30 A CB -0.915 18.001 19.000 -0.141 0.000 0.835 30 A HN 0.397 nan 8.150 nan 0.000 0.443 31 H N -1.687 117.367 119.070 -0.026 0.000 2.566 31 H HA 0.121 4.575 4.556 -0.171 0.000 0.277 31 H C 1.041 176.356 175.328 -0.022 0.000 1.046 31 H CA 1.077 57.112 56.048 -0.023 0.000 1.172 31 H CB -0.028 29.720 29.762 -0.024 0.000 1.319 31 H HN 0.515 nan 8.280 nan 0.000 0.621 32 M N 0.325 119.950 119.600 0.041 0.000 2.347 32 M HA 0.024 4.401 4.480 -0.171 0.000 0.324 32 M C 0.802 177.104 176.300 0.003 0.000 1.028 32 M CA 0.096 55.409 55.300 0.022 0.000 0.988 32 M CB 0.667 33.272 32.600 0.008 0.000 1.528 32 M HN 0.043 nan 8.290 nan 0.000 0.550 33 V N -2.670 117.237 119.914 -0.012 0.000 3.444 33 V HA 0.294 4.311 4.120 -0.171 0.000 0.308 33 V C 1.191 177.276 176.094 -0.015 0.000 1.371 33 V CA -0.034 62.257 62.300 -0.016 0.000 1.141 33 V CB -0.558 31.249 31.823 -0.027 0.000 1.037 33 V HN 0.187 nan 8.190 nan 0.000 0.433 34 E N 2.966 123.162 120.200 -0.007 0.000 2.034 34 E HA -0.020 4.227 4.350 -0.171 0.000 0.192 34 E C 1.039 177.644 176.600 0.009 0.000 0.963 34 E CA 1.526 57.926 56.400 0.001 0.000 0.831 34 E CB -0.742 28.968 29.700 0.017 0.000 0.801 34 E HN 0.900 nan 8.360 nan 0.000 0.463 35 D N 2.788 123.198 120.400 0.017 0.000 2.826 35 D HA -0.005 4.532 4.640 -0.171 0.000 0.247 35 D C -0.861 175.446 176.300 0.012 0.000 1.238 35 D CA -0.121 53.888 54.000 0.015 0.000 0.894 35 D CB -1.079 39.732 40.800 0.019 0.000 1.100 35 D HN -0.014 nan 8.370 nan 0.000 0.453 36 D N -0.498 119.907 120.400 0.008 0.000 2.999 36 D HA -0.176 4.362 4.640 -0.171 0.000 0.276 36 D C 0.279 176.584 176.300 0.009 0.000 1.481 36 D CA -0.258 53.746 54.000 0.006 0.000 1.095 36 D CB -0.326 40.476 40.800 0.002 0.000 1.165 36 D HN 0.318 nan 8.370 nan 0.000 0.599 37 C N 1.892 121.199 119.300 0.012 0.000 2.539 37 C HA -0.039 4.318 4.460 -0.171 0.000 0.271 37 C C 2.286 177.285 174.990 0.015 0.000 1.412 37 C CA -0.349 58.677 59.018 0.014 0.000 1.729 37 C CB -1.177 26.573 27.740 0.017 0.000 1.739 37 C HN 0.649 nan 8.230 nan 0.000 0.570 38 V N 1.326 121.247 119.914 0.012 0.000 3.026 38 V HA -0.192 3.825 4.120 -0.171 0.000 0.265 38 V C 1.798 177.901 176.094 0.015 0.000 1.121 38 V CA 1.869 64.177 62.300 0.014 0.000 1.142 38 V CB -0.770 31.058 31.823 0.009 0.000 0.730 38 V HN 0.493 nan 8.190 nan 0.000 0.503 39 D N 1.208 121.616 120.400 0.013 0.000 2.133 39 D HA -0.146 4.391 4.640 -0.171 0.000 0.195 39 D C 1.482 177.791 176.300 0.015 0.000 0.997 39 D CA 1.488 55.496 54.000 0.013 0.000 0.840 39 D CB -0.291 40.515 40.800 0.011 0.000 0.947 39 D HN 0.443 nan 8.370 nan 0.000 0.452 40 N N -0.141 118.570 118.700 0.018 0.000 2.273 40 N HA 0.328 4.965 4.740 -0.171 0.000 0.231 40 N C 0.139 175.666 175.510 0.028 0.000 1.134 40 N CA 0.507 53.569 53.050 0.022 0.000 0.856 40 N CB 0.870 39.370 38.487 0.022 0.000 1.068 40 N HN 0.162 nan 8.380 nan 0.000 0.510 41 G N 0.302 109.119 108.800 0.028 0.000 2.750 41 G HA2 -0.225 3.633 3.960 -0.171 0.000 0.686 41 G HA3 -0.225 3.633 3.960 -0.171 0.000 0.686 41 G C -0.279 174.643 174.900 0.037 0.000 1.395 41 G CA -0.299 44.823 45.100 0.035 0.000 0.918 41 G HN 0.342 nan 8.290 nan 0.000 0.594 42 V N 3.880 123.816 119.914 0.036 0.000 2.425 42 V HA 0.537 4.555 4.120 -0.171 0.000 0.276 42 V C -1.528 174.593 176.094 0.045 0.000 1.017 42 V CA -0.792 61.526 62.300 0.031 0.000 1.062 42 V CB 0.792 32.624 31.823 0.016 0.000 0.997 42 V HN 0.755 nan 8.190 nan 0.000 0.476 43 P HA 0.454 nan 4.420 nan 0.000 0.293 43 P C -1.225 176.127 177.300 0.086 0.000 1.313 43 P CA -0.448 62.692 63.100 0.066 0.000 0.787 43 P CB 1.004 32.740 31.700 0.059 0.000 0.910 44 L N 2.793 124.086 121.223 0.116 0.000 2.492 44 L HA 0.550 4.788 4.340 -0.171 0.000 0.258 44 L C -2.573 174.424 176.870 0.212 0.000 1.028 44 L CA -1.833 53.132 54.840 0.209 0.000 0.900 44 L CB 1.497 43.670 42.059 0.191 0.000 1.191 44 L HN 0.035 nan 8.230 nan 0.000 0.459 45 P HA 0.239 nan 4.420 nan 0.000 0.253 45 P C -0.047 177.239 177.300 -0.024 0.000 1.459 45 P CA 0.327 63.465 63.100 0.064 0.000 0.908 45 P CB 0.152 31.883 31.700 0.050 0.000 1.470 46 N N -0.878 117.753 118.700 -0.115 0.000 2.187 46 N HA 0.128 4.765 4.740 -0.171 0.000 0.212 46 N C -0.754 174.586 175.510 -0.282 0.000 1.152 46 N CA -0.127 52.687 53.050 -0.393 0.000 0.872 46 N CB 0.871 38.760 38.487 -0.997 0.000 1.025 46 N HN -0.097 nan 8.380 nan 0.000 0.514 47 V N 1.075 120.961 119.914 -0.047 0.000 2.378 47 V HA 0.207 4.224 4.120 -0.171 0.000 0.288 47 V C 0.653 176.755 176.094 0.014 0.000 1.016 47 V CA -0.742 61.568 62.300 0.017 0.000 0.840 47 V CB 1.358 33.240 31.823 0.099 0.000 0.994 47 V HN 0.020 nan 8.190 nan 0.000 0.431 48 T N 3.028 117.585 114.554 0.005 0.000 2.939 48 T HA -0.051 4.197 4.350 -0.171 0.000 0.312 48 T C 1.455 176.176 174.700 0.035 0.000 1.064 48 T CA 1.168 63.281 62.100 0.021 0.000 1.136 48 T CB 0.822 69.700 68.868 0.015 0.000 1.035 48 T HN 0.929 nan 8.240 nan 0.000 0.538 49 S N 2.609 118.354 115.700 0.076 0.000 2.368 49 S HA -0.088 4.279 4.470 -0.171 0.000 0.224 49 S C 2.056 176.731 174.600 0.124 0.000 1.029 49 S CA 1.457 59.740 58.200 0.139 0.000 0.988 49 S CB -0.248 63.097 63.200 0.241 0.000 0.838 49 S HN 0.749 nan 8.310 nan 0.000 0.462 50 K N 0.350 120.812 120.400 0.104 0.000 2.127 50 K HA -0.135 4.082 4.320 -0.171 0.000 0.208 50 K C 1.899 178.533 176.600 0.057 0.000 1.047 50 K CA 1.600 57.939 56.287 0.087 0.000 0.927 50 K CB -0.219 32.314 32.500 0.055 0.000 0.716 50 K HN 0.352 nan 8.250 nan 0.000 0.450 51 I N 1.193 121.780 120.570 0.028 0.000 2.235 51 I HA -0.211 3.856 4.170 -0.171 0.000 0.241 51 I C 2.388 178.503 176.117 -0.004 0.000 1.085 51 I CA 0.583 61.894 61.300 0.017 0.000 1.378 51 I CB -0.990 37.018 38.000 0.014 0.000 1.076 51 I HN 0.264 nan 8.210 nan 0.000 0.415 52 L N 1.791 122.970 121.223 -0.073 0.000 2.081 52 L HA -0.195 4.043 4.340 -0.171 0.000 0.212 52 L C 2.543 179.251 176.870 -0.270 0.000 1.080 52 L CA 2.230 56.949 54.840 -0.202 0.000 0.754 52 L CB -1.052 40.792 42.059 -0.359 0.000 0.893 52 L HN 0.211 nan 8.230 nan 0.000 0.433 53 A N -0.502 122.195 122.820 -0.205 0.000 1.859 53 A HA -0.282 3.936 4.320 -0.171 0.000 0.217 53 A C 2.398 180.047 177.584 0.107 0.000 1.198 53 A CA 2.223 54.262 52.037 0.003 0.000 0.629 53 A CB -0.673 18.441 19.000 0.191 0.000 0.830 53 A HN 0.510 nan 8.150 nan 0.000 0.446 54 K N -0.580 119.906 120.400 0.142 0.000 2.152 54 K HA -0.095 4.123 4.320 -0.171 0.000 0.206 54 K C 1.919 178.717 176.600 0.330 0.000 1.048 54 K CA 1.419 57.870 56.287 0.273 0.000 0.933 54 K CB -0.358 32.265 32.500 0.205 0.000 0.721 54 K HN 0.353 nan 8.250 nan 0.000 0.447 55 V N 1.672 121.695 119.914 0.181 0.000 2.307 55 V HA -0.240 3.777 4.120 -0.171 0.000 0.245 55 V C 2.146 178.331 176.094 0.151 0.000 1.045 55 V CA 1.595 63.994 62.300 0.164 0.000 1.024 55 V CB -0.362 31.505 31.823 0.073 0.000 0.651 55 V HN 0.263 nan 8.190 nan 0.000 0.449 56 I N 0.087 120.703 120.570 0.077 0.000 2.226 56 I HA -0.270 3.797 4.170 -0.171 0.000 0.245 56 I C 2.573 178.748 176.117 0.097 0.000 1.100 56 I CA 1.946 63.284 61.300 0.063 0.000 1.374 56 I CB -0.504 37.516 38.000 0.033 0.000 1.057 56 I HN 0.412 nan 8.210 nan 0.000 0.413 57 E N 0.731 121.025 120.200 0.157 0.000 2.130 57 E HA -0.307 3.940 4.350 -0.171 0.000 0.196 57 E C 2.242 178.917 176.600 0.124 0.000 0.998 57 E CA 1.658 58.170 56.400 0.185 0.000 0.806 57 E CB -0.188 29.712 29.700 0.334 0.000 0.738 57 E HN 0.559 nan 8.360 nan 0.000 0.459 58 Y N 0.465 120.726 120.300 -0.065 0.000 2.133 58 Y HA -0.215 4.232 4.550 -0.171 0.000 0.287 58 Y C 2.352 178.222 175.900 -0.050 0.000 1.134 58 Y CA 1.722 59.717 58.100 -0.175 0.000 1.133 58 Y CB -0.594 37.688 38.460 -0.297 0.000 0.987 58 Y HN 0.162 nan 8.280 nan 0.000 0.502 59 C N 0.628 119.911 119.300 -0.027 0.000 2.429 59 C HA -0.142 4.216 4.460 -0.171 0.000 0.277 59 C C 2.615 177.526 174.990 -0.131 0.000 1.262 59 C CA 1.374 60.329 59.018 -0.104 0.000 1.733 59 C CB -1.096 26.649 27.740 0.008 0.000 2.010 59 C HN 0.549 nan 8.230 nan 0.000 0.483 60 K N 1.474 121.815 120.400 -0.098 0.000 2.015 60 K HA -0.243 3.974 4.320 -0.171 0.000 0.216 60 K C 2.224 178.692 176.600 -0.221 0.000 1.052 60 K CA 2.063 58.276 56.287 -0.122 0.000 0.937 60 K CB -0.340 32.107 32.500 -0.089 0.000 0.719 60 K HN 0.324 nan 8.250 nan 0.000 0.446 61 R N -0.659 119.630 120.500 -0.351 0.000 2.096 61 R HA -0.101 4.136 4.340 -0.171 0.000 0.235 61 R C 1.962 177.983 176.300 -0.465 0.000 1.127 61 R CA 1.935 57.705 56.100 -0.549 0.000 0.968 61 R CB -0.615 29.040 30.300 -1.075 0.000 0.861 61 R HN 0.468 nan 8.270 nan 0.000 0.440 62 H N -1.180 117.599 119.070 -0.486 0.000 2.395 62 H HA 0.051 4.505 4.556 -0.171 0.000 0.299 62 H C 1.762 176.940 175.328 -0.249 0.000 1.070 62 H CA 1.616 57.428 56.048 -0.393 0.000 1.356 62 H CB 0.164 29.620 29.762 -0.509 0.000 1.401 62 H HN -0.024 nan 8.280 nan 0.000 0.524 63 V N 0.777 120.625 119.914 -0.110 0.000 2.490 63 V HA -0.196 3.821 4.120 -0.171 0.000 0.250 63 V C 1.013 177.039 176.094 -0.114 0.000 1.061 63 V CA 1.585 63.830 62.300 -0.092 0.000 1.064 63 V CB -0.327 31.450 31.823 -0.078 0.000 0.670 63 V HN 0.500 nan 8.190 nan 0.000 0.461 64 E N 0.368 120.473 120.200 -0.160 0.000 2.651 64 E HA 0.187 4.434 4.350 -0.171 0.000 0.236 64 E C 1.019 177.514 176.600 -0.174 0.000 1.422 64 E CA 0.354 56.657 56.400 -0.162 0.000 1.534 64 E CB -0.134 29.451 29.700 -0.192 0.000 1.381 64 E HN 0.552 nan 8.360 nan 0.000 0.435 65 A N 0.356 123.087 122.820 -0.149 0.000 2.574 65 A HA 0.459 4.677 4.320 -0.171 0.000 0.283 65 A C 1.713 179.245 177.584 -0.086 0.000 1.270 65 A CA 0.239 52.198 52.037 -0.131 0.000 0.945 65 A CB 0.250 19.166 19.000 -0.139 0.000 1.127 65 A HN 0.361 nan 8.150 nan 0.000 0.522 66 A N 0.698 123.471 122.820 -0.078 0.000 1.841 66 A HA 0.396 4.614 4.320 -0.171 0.000 0.214 66 A C 1.766 179.318 177.584 -0.055 0.000 1.195 66 A CA 1.231 53.233 52.037 -0.058 0.000 0.611 66 A CB -0.987 17.980 19.000 -0.054 0.000 0.835 66 A HN 1.139 nan 8.150 nan 0.000 0.443 81 D N 1.079 121.479 120.400 0.001 0.000 2.117 81 D HA -0.096 4.442 4.640 -0.171 0.000 0.197 81 D C 1.077 177.391 176.300 0.024 0.000 0.987 81 D CA 1.168 55.176 54.000 0.014 0.000 0.829 81 D CB 0.150 40.956 40.800 0.010 0.000 0.961 81 D HN 0.133 nan 8.370 nan 0.000 0.460 82 D N -0.497 119.911 120.400 0.013 0.000 2.340 82 D HA 0.022 4.559 4.640 -0.171 0.000 0.220 82 D C 1.941 178.271 176.300 0.051 0.000 1.039 82 D CA -0.084 53.935 54.000 0.031 0.000 0.866 82 D CB 0.592 41.399 40.800 0.011 0.000 0.913 82 D HN 0.294 nan 8.370 nan 0.000 0.523 83 L N 0.513 121.750 121.223 0.023 0.000 2.071 83 L HA -0.058 4.180 4.340 -0.171 0.000 0.201 83 L C 2.187 179.144 176.870 0.145 0.000 1.076 83 L CA 0.830 55.686 54.840 0.028 0.000 0.755 83 L CB 0.016 42.020 42.059 -0.092 0.000 0.915 83 L HN -0.149 nan 8.230 nan 0.000 0.445 84 K N 0.053 120.524 120.400 0.118 0.000 2.286 84 K HA -0.193 4.025 4.320 -0.171 0.000 0.203 84 K C 1.949 178.633 176.600 0.139 0.000 1.045 84 K CA 1.165 57.535 56.287 0.137 0.000 0.935 84 K CB -0.217 32.342 32.500 0.098 0.000 0.737 84 K HN 0.335 nan 8.250 nan 0.000 0.460 85 A N 2.074 124.975 122.820 0.134 0.000 1.825 85 A HA -0.189 4.028 4.320 -0.171 0.000 0.214 85 A C 1.922 179.617 177.584 0.186 0.000 1.206 85 A CA 1.250 53.367 52.037 0.134 0.000 0.609 85 A CB -1.143 17.927 19.000 0.118 0.000 0.851 85 A HN 0.660 nan 8.150 nan 0.000 0.445 86 W N 1.289 122.622 121.300 0.056 0.000 2.338 86 W HA -0.211 4.346 4.660 -0.171 0.000 0.304 86 W C 1.127 177.751 176.519 0.175 0.000 1.212 86 W CA 2.290 59.686 57.345 0.086 0.000 1.264 86 W CB -0.674 28.803 29.460 0.029 0.000 1.142 86 W HN 0.403 nan 8.180 nan 0.000 0.512 87 D N 0.795 121.382 120.400 0.313 0.000 2.087 87 D HA -0.178 4.359 4.640 -0.171 0.000 0.192 87 D C 2.538 178.919 176.300 0.135 0.000 0.993 87 D CA 2.761 56.938 54.000 0.295 0.000 0.828 87 D CB -0.960 40.077 40.800 0.395 0.000 0.968 87 D HN 0.153 nan 8.370 nan 0.000 0.448 88 A N 0.770 123.652 122.820 0.103 0.000 1.903 88 A HA -0.253 3.965 4.320 -0.171 0.000 0.219 88 A C 2.003 179.575 177.584 -0.020 0.000 1.191 88 A CA 2.273 54.336 52.037 0.044 0.000 0.638 88 A CB -0.693 18.334 19.000 0.046 0.000 0.823 88 A HN 0.167 nan 8.150 nan 0.000 0.451 89 D N -1.776 118.595 120.400 -0.049 0.000 2.224 89 D HA -0.090 4.448 4.640 -0.171 0.000 0.205 89 D C 1.524 177.702 176.300 -0.202 0.000 0.965 89 D CA 0.739 54.673 54.000 -0.110 0.000 0.852 89 D CB -0.260 40.488 40.800 -0.088 0.000 0.947 89 D HN 0.388 nan 8.370 nan 0.000 0.494 90 F N 0.369 120.043 119.950 -0.459 0.000 2.293 90 F HA -0.019 4.405 4.527 -0.171 0.000 0.300 90 F C 1.888 177.535 175.800 -0.255 0.000 1.086 90 F CA 0.887 58.576 58.000 -0.519 0.000 1.375 90 F CB -0.023 38.581 39.000 -0.659 0.000 1.045 90 F HN -0.102 nan 8.300 nan 0.000 0.516 91 M N 0.062 119.509 119.600 -0.255 0.000 2.509 91 M HA 0.039 4.417 4.480 -0.171 0.000 0.250 91 M C 0.558 176.711 176.300 -0.244 0.000 1.132 91 M CA 0.521 55.660 55.300 -0.268 0.000 1.080 91 M CB -0.589 31.951 32.600 -0.101 0.000 1.408 91 M HN -0.059 nan 8.290 nan 0.000 0.484 92 K N 2.672 122.943 120.400 -0.215 0.000 2.307 92 K HA 0.118 4.336 4.320 -0.171 0.000 0.219 92 K C 0.029 176.506 176.600 -0.206 0.000 1.220 92 K CA 0.257 56.438 56.287 -0.176 0.000 1.208 92 K CB -1.035 31.384 32.500 -0.136 0.000 1.270 92 K HN 0.417 nan 8.250 nan 0.000 0.225 93 I N -2.748 117.684 120.570 -0.230 0.000 3.206 93 I HA 0.354 4.422 4.170 -0.171 0.000 0.313 93 I C -0.104 175.884 176.117 -0.214 0.000 1.103 93 I CA -1.468 59.693 61.300 -0.231 0.000 0.985 93 I CB 1.439 39.265 38.000 -0.290 0.000 1.240 93 I HN 0.021 nan 8.210 nan 0.000 0.464 94 D N 1.713 121.990 120.400 -0.205 0.000 2.344 94 D HA 0.066 4.604 4.640 -0.171 0.000 0.244 94 D C 0.401 176.511 176.300 -0.316 0.000 1.134 94 D CA -0.201 53.667 54.000 -0.220 0.000 0.930 94 D CB 1.290 41.984 40.800 -0.177 0.000 1.175 94 D HN 0.779 nan 8.370 nan 0.000 0.437 95 Q N 0.712 120.280 119.800 -0.386 0.000 1.985 95 Q HA -0.228 4.009 4.340 -0.171 0.000 0.207 95 Q C 2.251 177.716 176.000 -0.892 0.000 0.996 95 Q CA 2.372 57.754 55.803 -0.700 0.000 0.851 95 Q CB -0.470 27.904 28.738 -0.606 0.000 0.921 95 Q HN 0.742 nan 8.270 nan 0.000 0.418 96 A N 0.409 122.925 122.820 -0.507 0.000 1.958 96 A HA -0.265 3.952 4.320 -0.171 0.000 0.221 96 A C 2.261 179.715 177.584 -0.217 0.000 1.178 96 A CA 2.273 54.140 52.037 -0.283 0.000 0.642 96 A CB -1.065 17.868 19.000 -0.112 0.000 0.816 96 A HN 0.394 nan 8.150 nan 0.000 0.453 97 T N -0.419 113.999 114.554 -0.227 0.000 2.770 97 T HA -0.083 4.165 4.350 -0.171 0.000 0.263 97 T C 1.829 176.431 174.700 -0.164 0.000 1.039 97 T CA 1.311 63.315 62.100 -0.160 0.000 1.142 97 T CB -0.370 68.400 68.868 -0.163 0.000 0.868 97 T HN 0.343 nan 8.240 nan 0.000 0.435 98 L N 1.134 122.199 121.223 -0.263 0.000 1.997 98 L HA -0.121 4.117 4.340 -0.171 0.000 0.216 98 L C 1.913 178.798 176.870 0.024 0.000 1.074 98 L CA 1.987 56.715 54.840 -0.187 0.000 0.763 98 L CB -1.132 40.767 42.059 -0.268 0.000 0.890 98 L HN 0.180 nan 8.230 nan 0.000 0.434 99 F N 0.184 120.126 119.950 -0.013 0.000 2.102 99 F HA -0.140 4.284 4.527 -0.171 0.000 0.298 99 F C 2.605 178.397 175.800 -0.014 0.000 1.105 99 F CA 1.096 59.095 58.000 -0.002 0.000 1.239 99 F CB -1.395 37.613 39.000 0.012 0.000 0.991 99 F HN 0.173 nan 8.300 nan 0.000 0.474 100 E N 0.295 120.592 120.200 0.161 0.000 2.267 100 E HA -0.168 4.079 4.350 -0.171 0.000 0.197 100 E C 2.483 179.116 176.600 0.055 0.000 0.998 100 E CA 0.573 57.020 56.400 0.078 0.000 0.830 100 E CB -0.427 29.293 29.700 0.033 0.000 0.751 100 E HN 0.418 nan 8.360 nan 0.000 0.491 101 L N -0.034 121.218 121.223 0.048 0.000 2.102 101 L HA -0.058 4.179 4.340 -0.171 0.000 0.202 101 L C 2.421 179.318 176.870 0.044 0.000 1.076 101 L CA 0.482 55.341 54.840 0.032 0.000 0.761 101 L CB -0.206 41.849 42.059 -0.006 0.000 0.921 101 L HN 0.095 nan 8.230 nan 0.000 0.444 102 I N -0.036 120.574 120.570 0.065 0.000 2.127 102 I HA -0.377 3.690 4.170 -0.171 0.000 0.241 102 I C 2.465 178.614 176.117 0.052 0.000 1.075 102 I CA 1.556 62.890 61.300 0.056 0.000 1.334 102 I CB -0.317 37.728 38.000 0.075 0.000 1.040 102 I HN 0.224 nan 8.210 nan 0.000 0.405 103 L N 0.484 121.741 121.223 0.057 0.000 2.081 103 L HA -0.265 3.972 4.340 -0.171 0.000 0.212 103 L C 2.742 179.660 176.870 0.080 0.000 1.080 103 L CA 1.523 56.392 54.840 0.047 0.000 0.754 103 L CB -0.628 41.448 42.059 0.028 0.000 0.893 103 L HN 0.293 nan 8.230 nan 0.000 0.433 104 A N -0.487 122.383 122.820 0.083 0.000 1.872 104 A HA -0.077 4.140 4.320 -0.171 0.000 0.214 104 A C 2.515 180.174 177.584 0.125 0.000 1.187 104 A CA 1.382 53.495 52.037 0.127 0.000 0.614 104 A CB -0.738 18.315 19.000 0.089 0.000 0.826 104 A HN 0.372 nan 8.150 nan 0.000 0.442 105 A N 0.102 122.964 122.820 0.070 0.000 1.940 105 A HA -0.225 3.992 4.320 -0.171 0.000 0.219 105 A C 1.927 179.542 177.584 0.052 0.000 1.176 105 A CA 2.127 54.190 52.037 0.044 0.000 0.631 105 A CB -0.734 18.271 19.000 0.010 0.000 0.814 105 A HN 0.613 nan 8.150 nan 0.000 0.446 106 N N -2.147 116.595 118.700 0.069 0.000 2.331 106 N HA -0.129 4.509 4.740 -0.171 0.000 0.180 106 N C 1.492 177.069 175.510 0.111 0.000 1.019 106 N CA 1.261 54.351 53.050 0.068 0.000 0.881 106 N CB -0.294 38.226 38.487 0.055 0.000 0.972 106 N HN 0.542 nan 8.380 nan 0.000 0.435 107 Y N 0.874 121.175 120.300 0.001 0.000 2.220 107 Y HA 0.146 4.593 4.550 -0.171 0.000 0.291 107 Y C 0.711 176.615 175.900 0.007 0.000 1.129 107 Y CA 0.878 58.980 58.100 0.002 0.000 1.161 107 Y CB -0.271 38.190 38.460 0.002 0.000 0.997 107 Y HN -0.066 nan 8.280 nan 0.000 0.522 108 L N 0.181 121.333 121.223 -0.117 0.000 2.739 108 L HA 0.105 4.342 4.340 -0.171 0.000 0.175 108 L C 0.514 177.346 176.870 -0.064 0.000 1.140 108 L CA -0.202 54.541 54.840 -0.162 0.000 1.033 108 L CB -0.198 41.817 42.059 -0.073 0.000 1.834 108 L HN 0.056 nan 8.230 nan 0.000 0.498 109 N N 0.360 119.042 118.700 -0.030 0.000 2.687 109 N HA 0.300 4.937 4.740 -0.171 0.000 0.275 109 N C -1.158 174.362 175.510 0.017 0.000 1.789 109 N CA -0.091 52.959 53.050 -0.000 0.000 0.806 109 N CB 0.516 39.006 38.487 0.005 0.000 1.256 109 N HN 0.393 nan 8.380 nan 0.000 0.500 110 I N 1.520 122.104 120.570 0.023 0.000 2.276 110 I HA 0.114 4.182 4.170 -0.171 0.000 0.290 110 I C 1.660 177.799 176.117 0.037 0.000 1.109 110 I CA -0.273 61.050 61.300 0.039 0.000 1.229 110 I CB 1.078 39.112 38.000 0.057 0.000 1.452 110 I HN 0.029 nan 8.210 nan 0.000 0.497 111 K N 5.103 125.525 120.400 0.036 0.000 2.097 111 K HA -0.180 4.038 4.320 -0.171 0.000 0.206 111 K C 1.761 178.386 176.600 0.042 0.000 1.049 111 K CA 1.690 57.997 56.287 0.034 0.000 0.933 111 K CB 0.127 32.646 32.500 0.032 0.000 0.717 111 K HN 0.681 nan 8.250 nan 0.000 0.442 112 N N 1.038 119.773 118.700 0.059 0.000 2.364 112 N HA -0.191 4.446 4.740 -0.171 0.000 0.183 112 N C 1.706 177.264 175.510 0.079 0.000 1.022 112 N CA 0.805 53.903 53.050 0.080 0.000 0.883 112 N CB -0.267 38.260 38.487 0.067 0.000 0.965 112 N HN 0.185 nan 8.380 nan 0.000 0.438 113 L N -0.206 121.036 121.223 0.032 0.000 2.509 113 L HA 0.231 4.468 4.340 -0.171 0.000 0.222 113 L C 1.781 178.611 176.870 -0.067 0.000 1.123 113 L CA 0.435 55.190 54.840 -0.142 0.000 0.856 113 L CB -0.221 41.711 42.059 -0.212 0.000 0.985 113 L HN 0.018 nan 8.230 nan 0.000 0.456 114 L N -1.117 120.102 121.223 -0.007 0.000 2.194 114 L HA 0.074 4.311 4.340 -0.171 0.000 0.197 114 L C 1.618 178.499 176.870 0.018 0.000 1.106 114 L CA 1.143 55.987 54.840 0.007 0.000 0.785 114 L CB -0.468 41.599 42.059 0.014 0.000 0.960 114 L HN 0.070 nan 8.230 nan 0.000 0.465 115 D N -0.619 119.797 120.400 0.027 0.000 2.393 115 D HA -0.178 4.360 4.640 -0.171 0.000 0.220 115 D C 1.721 178.047 176.300 0.043 0.000 0.974 115 D CA 0.937 54.958 54.000 0.035 0.000 0.931 115 D CB 0.153 40.977 40.800 0.040 0.000 0.889 115 D HN 0.191 nan 8.370 nan 0.000 0.512 116 L N -0.756 120.490 121.223 0.039 0.000 2.433 116 L HA 0.069 4.306 4.340 -0.171 0.000 0.200 116 L C 2.160 179.050 176.870 0.032 0.000 1.059 116 L CA 1.136 56.005 54.840 0.048 0.000 0.835 116 L CB -0.765 41.333 42.059 0.065 0.000 1.076 116 L HN 0.026 nan 8.230 nan 0.000 0.481 117 T N -2.459 112.098 114.554 0.006 0.000 2.668 117 T HA -0.207 4.040 4.350 -0.171 0.000 0.262 117 T C 1.987 176.713 174.700 0.043 0.000 1.045 117 T CA 1.503 63.612 62.100 0.015 0.000 1.152 117 T CB -1.567 67.301 68.868 0.001 0.000 0.864 117 T HN 0.414 nan 8.240 nan 0.000 0.419 118 C N 1.682 121.003 119.300 0.035 0.000 2.367 118 C HA -0.127 4.231 4.460 -0.171 0.000 0.276 118 C C 2.947 177.964 174.990 0.045 0.000 1.195 118 C CA 1.351 60.390 59.018 0.036 0.000 1.756 118 C CB -1.489 26.262 27.740 0.018 0.000 2.046 118 C HN 0.611 nan 8.230 nan 0.000 0.453 119 Q N 0.470 120.295 119.800 0.042 0.000 2.248 119 Q HA -0.155 4.082 4.340 -0.171 0.000 0.208 119 Q C 1.985 178.019 176.000 0.057 0.000 0.984 119 Q CA 2.210 58.042 55.803 0.047 0.000 0.875 119 Q CB -0.527 28.239 28.738 0.047 0.000 0.910 119 Q HN 0.696 nan 8.270 nan 0.000 0.433 120 T N -1.092 113.499 114.554 0.061 0.000 2.851 120 T HA -0.035 4.212 4.350 -0.171 0.000 0.262 120 T C 1.665 176.417 174.700 0.088 0.000 1.043 120 T CA 1.152 63.290 62.100 0.063 0.000 1.140 120 T CB -0.132 68.766 68.868 0.050 0.000 0.872 120 T HN 0.099 nan 8.240 nan 0.000 0.446 121 V N 1.866 121.851 119.914 0.118 0.000 2.358 121 V HA -0.120 3.898 4.120 -0.171 0.000 0.246 121 V C 2.901 179.092 176.094 0.163 0.000 1.047 121 V CA 1.617 64.032 62.300 0.192 0.000 1.035 121 V CB -1.186 30.760 31.823 0.206 0.000 0.658 121 V HN 0.497 nan 8.190 nan 0.000 0.452 122 A N -0.172 122.706 122.820 0.097 0.000 1.978 122 A HA -0.271 3.946 4.320 -0.171 0.000 0.220 122 A C 1.942 179.574 177.584 0.081 0.000 1.170 122 A CA 2.079 54.160 52.037 0.073 0.000 0.636 122 A CB -0.590 18.437 19.000 0.045 0.000 0.810 122 A HN 0.533 nan 8.150 nan 0.000 0.448 123 D N -0.763 119.683 120.400 0.078 0.000 2.269 123 D HA -0.053 4.485 4.640 -0.171 0.000 0.208 123 D C 1.875 178.218 176.300 0.071 0.000 0.963 123 D CA 0.954 54.992 54.000 0.064 0.000 0.864 123 D CB -0.236 40.595 40.800 0.052 0.000 0.936 123 D HN 0.520 nan 8.370 nan 0.000 0.505 124 M N -0.273 119.388 119.600 0.102 0.000 2.254 124 M HA -0.033 4.345 4.480 -0.171 0.000 0.265 124 M C 1.918 178.304 176.300 0.144 0.000 1.066 124 M CA 0.808 56.171 55.300 0.105 0.000 1.123 124 M CB 0.226 32.906 32.600 0.132 0.000 1.388 124 M HN 0.006 nan 8.290 nan 0.000 0.425 125 I N -0.323 120.352 120.570 0.175 0.000 2.235 125 I HA -0.119 3.949 4.170 -0.171 0.000 0.241 125 I C 0.760 176.931 176.117 0.089 0.000 1.085 125 I CA 0.653 62.044 61.300 0.152 0.000 1.378 125 I CB -0.835 37.235 38.000 0.117 0.000 1.076 125 I HN 0.143 nan 8.210 nan 0.000 0.415 126 K N 2.090 122.533 120.400 0.070 0.000 2.264 126 K HA 0.022 4.239 4.320 -0.171 0.000 0.262 126 K C 0.862 177.488 176.600 0.044 0.000 1.247 126 K CA 0.791 57.108 56.287 0.050 0.000 1.248 126 K CB -0.305 32.221 32.500 0.044 0.000 0.825 126 K HN 0.640 nan 8.250 nan 0.000 0.468 127 G N 2.586 111.410 108.800 0.041 0.000 2.380 127 G HA2 -0.203 3.655 3.960 -0.171 0.000 0.197 127 G HA3 -0.203 3.655 3.960 -0.171 0.000 0.197 127 G C -0.087 174.833 174.900 0.034 0.000 1.001 127 G CA -0.592 44.528 45.100 0.033 0.000 0.668 127 G HN 0.452 nan 8.290 nan 0.000 0.483 128 K N 1.291 121.718 120.400 0.045 0.000 2.138 128 K HA 0.536 4.753 4.320 -0.171 0.000 0.251 128 K C 0.714 177.341 176.600 0.045 0.000 1.015 128 K CA 0.416 56.731 56.287 0.047 0.000 0.917 128 K CB 0.903 33.443 32.500 0.066 0.000 1.021 128 K HN 0.383 nan 8.250 nan 0.000 0.485 129 T N -2.265 112.314 114.554 0.041 0.000 2.936 129 T HA 0.243 4.490 4.350 -0.171 0.000 0.282 129 T C -2.039 172.690 174.700 0.048 0.000 1.003 129 T CA -2.079 60.043 62.100 0.036 0.000 1.005 129 T CB 1.392 70.276 68.868 0.026 0.000 1.097 129 T HN 0.145 nan 8.240 nan 0.000 0.532 130 P HA -0.073 nan 4.420 nan 0.000 0.216 130 P C 1.352 178.692 177.300 0.067 0.000 1.150 130 P CA 0.901 64.037 63.100 0.061 0.000 0.843 130 P CB 0.149 31.884 31.700 0.059 0.000 0.787 131 E N 0.359 120.591 120.200 0.053 0.000 2.015 131 E HA -0.173 4.074 4.350 -0.171 0.000 0.191 131 E C 1.922 178.556 176.600 0.056 0.000 0.991 131 E CA 1.393 57.824 56.400 0.051 0.000 0.802 131 E CB -0.894 28.827 29.700 0.036 0.000 0.759 131 E HN 0.241 nan 8.360 nan 0.000 0.447 132 E N 0.211 120.440 120.200 0.049 0.000 2.169 132 E HA -0.232 4.015 4.350 -0.171 0.000 0.202 132 E C 2.040 178.688 176.600 0.079 0.000 1.016 132 E CA 1.168 57.596 56.400 0.048 0.000 0.817 132 E CB -0.224 29.499 29.700 0.038 0.000 0.736 132 E HN 0.297 nan 8.360 nan 0.000 0.462 133 I N 1.334 121.971 120.570 0.111 0.000 2.072 133 I HA -0.269 3.798 4.170 -0.171 0.000 0.235 133 I C 2.547 178.807 176.117 0.237 0.000 1.058 133 I CA 1.658 63.076 61.300 0.195 0.000 1.320 133 I CB -1.215 36.877 38.000 0.154 0.000 1.047 133 I HN 0.194 nan 8.210 nan 0.000 0.397 134 R N 0.091 120.685 120.500 0.156 0.000 2.285 134 R HA -0.041 4.197 4.340 -0.171 0.000 0.213 134 R C 1.928 178.303 176.300 0.125 0.000 1.068 134 R CA 1.077 57.265 56.100 0.147 0.000 1.004 134 R CB -0.969 29.379 30.300 0.080 0.000 0.873 134 R HN 0.248 nan 8.270 nan 0.000 0.467 135 T N 1.640 116.251 114.554 0.094 0.000 2.612 135 T HA -0.136 4.111 4.350 -0.171 0.000 0.259 135 T C 1.648 176.369 174.700 0.034 0.000 1.065 135 T CA 2.205 64.336 62.100 0.052 0.000 1.167 135 T CB -0.306 68.580 68.868 0.030 0.000 0.863 135 T HN 0.588 nan 8.240 nan 0.000 0.407 136 T N -1.052 113.504 114.554 0.005 0.000 3.509 136 T HA 0.164 4.411 4.350 -0.171 0.000 0.250 136 T C 0.443 174.947 174.700 -0.327 0.000 1.076 136 T CA 0.274 62.286 62.100 -0.147 0.000 0.966 136 T CB -0.741 68.010 68.868 -0.196 0.000 1.046 136 T HN 0.275 nan 8.240 nan 0.000 0.591 137 F N -0.165 119.811 119.950 0.044 0.000 3.064 137 F HA 0.354 4.778 4.527 -0.171 0.000 0.384 137 F C 0.513 176.347 175.800 0.058 0.000 1.083 137 F CA -1.033 57.013 58.000 0.077 0.000 1.037 137 F CB -0.156 38.889 39.000 0.076 0.000 1.322 137 F HN 0.228 nan 8.300 nan 0.000 0.535 138 N N 2.085 120.891 118.700 0.176 0.000 2.608 138 N HA -0.205 4.433 4.740 -0.171 0.000 0.273 138 N C -1.205 174.368 175.510 0.105 0.000 1.133 138 N CA 0.469 53.585 53.050 0.110 0.000 0.726 138 N CB -0.927 37.608 38.487 0.080 0.000 0.890 138 N HN 0.332 nan 8.380 nan 0.000 0.548 139 I N 1.460 122.084 120.570 0.090 0.000 2.466 139 I HA 0.212 4.280 4.170 -0.171 0.000 0.289 139 I C 0.278 176.402 176.117 0.013 0.000 1.026 139 I CA -1.088 60.236 61.300 0.040 0.000 1.078 139 I CB 1.700 39.711 38.000 0.019 0.000 1.249 139 I HN 0.235 nan 8.210 nan 0.000 0.429 140 K N 4.317 124.711 120.400 -0.010 0.000 2.349 140 K HA 0.172 4.390 4.320 -0.171 0.000 0.288 140 K C 0.043 176.613 176.600 -0.049 0.000 1.058 140 K CA -0.479 55.797 56.287 -0.019 0.000 0.953 140 K CB 0.629 33.116 32.500 -0.022 0.000 0.997 140 K HN 0.417 nan 8.250 nan 0.000 0.477 141 N N 3.989 122.672 118.700 -0.029 0.000 2.406 141 N HA -0.076 4.561 4.740 -0.171 0.000 0.274 141 N C -0.646 174.826 175.510 -0.064 0.000 1.249 141 N CA -0.225 52.801 53.050 -0.040 0.000 0.951 141 N CB 0.491 39.005 38.487 0.046 0.000 1.241 141 N HN 0.776 nan 8.380 nan 0.000 0.485 142 D N 3.134 123.425 120.400 -0.180 0.000 2.491 142 D HA 0.014 4.551 4.640 -0.171 0.000 0.228 142 D C -0.195 176.031 176.300 -0.124 0.000 1.183 142 D CA -0.364 53.550 54.000 -0.143 0.000 0.827 142 D CB -0.957 39.746 40.800 -0.161 0.000 0.989 142 D HN 0.291 nan 8.370 nan 0.000 0.494 143 F N 2.147 122.089 119.950 -0.014 0.000 2.445 143 F HA 0.128 4.556 4.527 -0.166 0.000 0.359 143 F C 1.696 177.487 175.800 -0.014 0.000 1.101 143 F CA -0.787 57.203 58.000 -0.016 0.000 1.177 143 F CB 1.032 40.021 39.000 -0.019 0.000 1.110 143 F HN -0.166 nan 8.300 nan 0.000 0.522 144 T N 2.240 116.916 114.554 0.203 0.000 2.932 144 T HA 0.068 4.315 4.350 -0.171 0.000 0.312 144 T C -1.805 172.941 174.700 0.075 0.000 1.071 144 T CA -1.403 60.760 62.100 0.105 0.000 1.128 144 T CB 1.226 70.135 68.868 0.069 0.000 0.984 144 T HN 0.318 nan 8.240 nan 0.000 0.549 145 P HA -0.019 nan 4.420 nan 0.000 0.220 145 P C 1.131 178.412 177.300 -0.033 0.000 1.148 145 P CA 0.883 63.983 63.100 0.001 0.000 0.803 145 P CB 0.094 31.794 31.700 -0.000 0.000 0.782 146 E N 0.004 120.193 120.200 -0.019 0.000 2.047 146 E HA -0.160 4.087 4.350 -0.171 0.000 0.191 146 E C 1.944 178.508 176.600 -0.061 0.000 0.987 146 E CA 1.145 57.525 56.400 -0.034 0.000 0.799 146 E CB -0.752 28.941 29.700 -0.011 0.000 0.752 146 E HN 0.391 nan 8.360 nan 0.000 0.449 147 E N 0.707 120.885 120.200 -0.036 0.000 2.012 147 E HA -0.271 3.976 4.350 -0.171 0.000 0.197 147 E C 2.180 178.618 176.600 -0.269 0.000 1.007 147 E CA 1.331 57.689 56.400 -0.070 0.000 0.816 147 E CB -0.178 29.574 29.700 0.086 0.000 0.762 147 E HN 0.281 nan 8.360 nan 0.000 0.451 148 E N 0.863 120.841 120.200 -0.371 0.000 2.136 148 E HA -0.301 3.946 4.350 -0.171 0.000 0.202 148 E C 2.127 178.519 176.600 -0.346 0.000 1.019 148 E CA 1.585 57.660 56.400 -0.542 0.000 0.819 148 E CB 0.022 29.537 29.700 -0.308 0.000 0.739 148 E HN 0.220 nan 8.360 nan 0.000 0.458 149 E N 0.043 120.106 120.200 -0.228 0.000 2.047 149 E HA -0.229 4.018 4.350 -0.171 0.000 0.191 149 E C 2.098 178.556 176.600 -0.238 0.000 0.987 149 E CA 1.002 57.276 56.400 -0.210 0.000 0.799 149 E CB -0.026 29.586 29.700 -0.146 0.000 0.752 149 E HN 0.311 nan 8.360 nan 0.000 0.449 150 E N -0.047 120.040 120.200 -0.188 0.000 2.058 150 E HA -0.176 4.071 4.350 -0.171 0.000 0.194 150 E C 2.187 178.674 176.600 -0.188 0.000 0.997 150 E CA 1.340 57.644 56.400 -0.160 0.000 0.801 150 E CB 0.155 29.799 29.700 -0.092 0.000 0.746 150 E HN 0.122 nan 8.360 nan 0.000 0.450 151 V N 1.009 120.792 119.914 -0.218 0.000 2.255 151 V HA -0.290 3.728 4.120 -0.171 0.000 0.247 151 V C 2.571 178.535 176.094 -0.217 0.000 1.051 151 V CA 2.218 64.395 62.300 -0.204 0.000 1.018 151 V CB -0.610 31.033 31.823 -0.300 0.000 0.641 151 V HN 0.263 nan 8.190 nan 0.000 0.445 152 R N -0.261 120.074 120.500 -0.274 0.000 2.083 152 R HA -0.233 4.004 4.340 -0.171 0.000 0.237 152 R C 2.520 178.593 176.300 -0.380 0.000 1.137 152 R CA 2.006 57.939 56.100 -0.278 0.000 0.951 152 R CB -0.228 29.908 30.300 -0.273 0.000 0.851 152 R HN 0.335 nan 8.270 nan 0.000 0.434 153 R N 0.528 120.732 120.500 -0.493 0.000 2.094 153 R HA -0.157 4.081 4.340 -0.171 0.000 0.239 153 R C 2.227 178.254 176.300 -0.454 0.000 1.137 153 R CA 2.292 57.934 56.100 -0.763 0.000 0.943 153 R CB -0.249 29.642 30.300 -0.682 0.000 0.850 153 R HN 0.401 nan 8.270 nan 0.000 0.433 154 E N -0.207 119.832 120.200 -0.270 0.000 2.049 154 E HA -0.226 4.021 4.350 -0.171 0.000 0.198 154 E C 1.798 178.281 176.600 -0.195 0.000 1.007 154 E CA 1.429 57.684 56.400 -0.242 0.000 0.809 154 E CB -0.208 29.455 29.700 -0.063 0.000 0.749 154 E HN 0.307 nan 8.360 nan 0.000 0.450 155 N N 0.506 119.140 118.700 -0.111 0.000 2.137 155 N HA -0.182 4.456 4.740 -0.171 0.000 0.190 155 N C 1.533 177.007 175.510 -0.060 0.000 1.017 155 N CA 1.299 54.320 53.050 -0.047 0.000 0.859 155 N CB -0.072 38.379 38.487 -0.060 0.000 1.002 155 N HN 0.225 nan 8.380 nan 0.000 0.428 156 Q N -2.403 117.311 119.800 -0.142 0.000 2.350 156 Q HA 0.118 4.355 4.340 -0.171 0.000 0.225 156 Q C 0.980 177.054 176.000 0.123 0.000 0.878 156 Q CA 0.015 55.778 55.803 -0.067 0.000 0.935 156 Q CB 0.415 29.061 28.738 -0.153 0.000 1.099 156 Q HN 0.346 nan 8.270 nan 0.000 0.527 157 W N -1.246 119.982 121.300 -0.120 0.000 2.777 157 W HA 0.432 5.072 4.660 -0.033 0.000 0.260 157 W C 1.608 178.018 176.519 -0.182 0.000 1.194 157 W CA 0.599 57.864 57.345 -0.133 0.000 1.447 157 W CB -0.217 29.159 29.460 -0.141 0.000 1.009 157 W HN 0.110 nan 8.180 nan 0.000 0.613 158 A N -0.868 121.897 122.820 -0.091 0.000 2.042 158 A HA 0.287 4.505 4.320 -0.171 0.000 0.207 158 A C 0.232 177.716 177.584 -0.167 0.000 1.598 158 A CA 0.249 52.081 52.037 -0.341 0.000 0.818 158 A CB -0.729 17.700 19.000 -0.951 0.000 1.169 158 A HN -0.032 nan 8.150 nan 0.000 0.548 159 F N 0.950 120.933 119.950 0.055 0.000 2.313 159 F HA 0.608 5.048 4.527 -0.143 0.000 0.369 159 F C 0.323 176.138 175.800 0.025 0.000 1.109 159 F CA -0.350 57.669 58.000 0.032 0.000 1.132 159 F CB 0.783 39.795 39.000 0.020 0.000 1.291 159 F HN 0.372 nan 8.300 nan 0.000 0.496 160 E N 0.000 120.321 120.200 0.202 0.000 2.725 160 E HA 0.000 4.247 4.350 -0.171 0.000 0.291 160 E CA 0.000 56.473 56.400 0.121 0.000 0.976 160 E CB 0.000 29.762 29.700 0.104 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440