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 2p7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 2.247 122.808 120.570 -0.014 0.000 2.471 2 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 2 I C 0.966 177.077 176.117 -0.010 0.000 1.079 2 I CA 0.242 61.533 61.300 -0.015 0.000 1.398 2 I CB 0.730 38.715 38.000 -0.025 0.000 1.403 2 I HN 0.894 nan 8.210 nan 0.000 0.530 3 S N 4.153 119.851 115.700 -0.004 0.000 2.371 3 S HA 0.184 4.654 4.470 -0.001 0.000 0.224 3 S C 1.001 175.602 174.600 0.002 0.000 1.029 3 S CA 0.950 59.151 58.200 0.002 0.000 0.978 3 S CB 0.161 63.367 63.200 0.010 0.000 0.833 3 S HN 0.976 nan 8.310 nan 0.000 0.466 4 G N 0.128 108.928 108.800 0.000 0.000 2.360 4 G HA2 0.374 4.333 3.960 -0.001 0.000 0.276 4 G HA3 0.374 4.333 3.960 -0.001 0.000 0.276 4 G C -2.074 172.822 174.900 -0.007 0.000 1.256 4 G CA -0.918 44.181 45.100 -0.002 0.000 0.890 4 G HN 0.191 nan 8.290 nan 0.000 0.486 5 L N 1.249 122.471 121.223 -0.003 0.000 2.331 5 L HA 0.695 5.034 4.340 -0.001 0.000 0.278 5 L C 1.602 178.498 176.870 0.043 0.000 1.106 5 L CA 0.916 55.748 54.840 -0.014 0.000 0.824 5 L CB 1.608 43.653 42.059 -0.023 0.000 1.142 5 L HN 0.693 nan 8.230 nan 0.000 0.443 6 S N 3.733 119.442 115.700 0.016 0.000 2.384 6 S HA 0.187 4.657 4.470 -0.001 0.000 0.217 6 S C 0.155 174.916 174.600 0.268 0.000 1.041 6 S CA 0.703 59.006 58.200 0.173 0.000 0.948 6 S CB -0.102 63.173 63.200 0.125 0.000 0.872 6 S HN 0.894 nan 8.310 nan 0.000 0.512 7 H N -1.624 117.357 119.070 -0.148 0.000 2.894 7 H HA 0.421 4.977 4.556 -0.001 0.000 0.282 7 H C -1.764 173.384 175.328 -0.299 0.000 1.448 7 H CA -0.912 54.948 56.048 -0.314 0.000 1.158 7 H CB -0.029 29.115 29.762 -1.030 0.000 1.818 7 H HN 0.278 nan 8.280 nan 0.000 0.493 8 I N 1.303 121.754 120.570 -0.199 0.000 2.498 8 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 8 I C -0.509 175.532 176.117 -0.126 0.000 1.032 8 I CA -0.448 60.736 61.300 -0.194 0.000 1.073 8 I CB 2.325 40.247 38.000 -0.129 0.000 1.251 8 I HN 0.513 nan 8.210 nan 0.000 0.426 9 T N 6.944 121.427 114.554 -0.119 0.000 2.792 9 T HA 0.629 4.979 4.350 -0.001 0.000 0.280 9 T C -0.331 174.334 174.700 -0.060 0.000 0.990 9 T CA -0.422 61.642 62.100 -0.060 0.000 0.960 9 T CB 0.990 69.838 68.868 -0.034 0.000 0.939 9 T HN 0.253 nan 8.240 nan 0.000 0.439 10 L N 3.691 124.893 121.223 -0.036 0.000 2.333 10 L HA 0.654 4.994 4.340 -0.001 0.000 0.269 10 L C -0.620 176.306 176.870 0.093 0.000 1.010 10 L CA -1.366 53.419 54.840 -0.091 0.000 0.818 10 L CB 1.577 43.434 42.059 -0.336 0.000 1.306 10 L HN 0.364 nan 8.230 nan 0.000 0.430 11 I N 3.193 123.892 120.570 0.214 0.000 2.378 11 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 11 I C -0.077 176.208 176.117 0.279 0.000 0.992 11 I CA -0.650 60.778 61.300 0.213 0.000 1.154 11 I CB 1.667 39.759 38.000 0.153 0.000 1.315 11 I HN 0.290 nan 8.210 nan 0.000 0.448 12 V N 3.588 123.631 119.914 0.216 0.000 3.007 12 V HA 0.541 4.661 4.120 -0.001 0.000 0.311 12 V C 0.771 176.947 176.094 0.137 0.000 1.120 12 V CA -0.941 61.478 62.300 0.197 0.000 0.980 12 V CB 1.961 33.927 31.823 0.238 0.000 1.033 12 V HN 0.819 nan 8.190 nan 0.000 0.429 13 K N 0.568 121.033 120.400 0.108 0.000 2.155 13 K HA 0.068 4.388 4.320 -0.001 0.000 0.203 13 K C 0.308 176.953 176.600 0.075 0.000 1.052 13 K CA 1.429 57.761 56.287 0.076 0.000 0.948 13 K CB 0.224 32.755 32.500 0.051 0.000 0.728 13 K HN 0.709 nan 8.250 nan 0.000 0.448 14 D N 0.777 121.233 120.400 0.094 0.000 2.389 14 D HA 0.069 4.708 4.640 -0.001 0.000 0.256 14 D C 0.337 176.712 176.300 0.126 0.000 1.239 14 D CA -0.433 53.616 54.000 0.081 0.000 0.925 14 D CB 1.600 42.420 40.800 0.033 0.000 1.145 14 D HN 0.051 nan 8.370 nan 0.000 0.542 15 L N 4.944 126.245 121.223 0.130 0.000 2.012 15 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 15 L C 1.649 178.627 176.870 0.180 0.000 1.073 15 L CA 1.792 56.734 54.840 0.169 0.000 0.748 15 L CB -0.400 41.748 42.059 0.148 0.000 0.891 15 L HN 0.357 nan 8.230 nan 0.000 0.431 16 N N -0.222 118.557 118.700 0.131 0.000 2.120 16 N HA -0.228 4.512 4.740 -0.001 0.000 0.188 16 N C 1.869 177.461 175.510 0.138 0.000 1.024 16 N CA 1.444 54.569 53.050 0.125 0.000 0.852 16 N CB -0.288 38.245 38.487 0.077 0.000 1.003 16 N HN 0.429 nan 8.380 nan 0.000 0.424 17 K N 0.416 120.883 120.400 0.111 0.000 2.097 17 K HA -0.009 4.311 4.320 -0.001 0.000 0.205 17 K C 1.559 178.347 176.600 0.314 0.000 1.050 17 K CA 1.099 57.449 56.287 0.105 0.000 0.938 17 K CB 0.048 32.496 32.500 -0.086 0.000 0.718 17 K HN 0.070 nan 8.250 nan 0.000 0.442 18 T N 0.306 115.056 114.554 0.326 0.000 2.867 18 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 18 T C 1.621 176.499 174.700 0.295 0.000 1.057 18 T CA 1.589 63.913 62.100 0.373 0.000 1.136 18 T CB -0.174 68.860 68.868 0.278 0.000 0.874 18 T HN 0.322 nan 8.240 nan 0.000 0.466 19 T N 1.975 116.669 114.554 0.234 0.000 2.746 19 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 19 T C 2.392 177.174 174.700 0.137 0.000 1.039 19 T CA 1.126 63.320 62.100 0.158 0.000 1.142 19 T CB -0.453 68.600 68.868 0.308 0.000 0.866 19 T HN 0.425 nan 8.240 nan 0.000 0.444 20 A N 1.082 124.025 122.820 0.205 0.000 1.902 20 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 20 A C 1.998 179.704 177.584 0.205 0.000 1.181 20 A CA 1.303 53.449 52.037 0.182 0.000 0.623 20 A CB -0.967 18.143 19.000 0.184 0.000 0.818 20 A HN 0.491 nan 8.150 nan 0.000 0.443 21 F N 0.807 120.847 119.950 0.151 0.000 2.069 21 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 21 F C 1.907 177.734 175.800 0.045 0.000 1.113 21 F CA 2.041 60.106 58.000 0.108 0.000 1.214 21 F CB -0.352 38.706 39.000 0.097 0.000 0.978 21 F HN 0.149 nan 8.300 nan 0.000 0.474 22 L N -0.102 121.168 121.223 0.080 0.000 2.046 22 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 22 L C 2.529 179.355 176.870 -0.074 0.000 1.077 22 L CA 1.559 56.359 54.840 -0.065 0.000 0.747 22 L CB -0.918 40.929 42.059 -0.353 0.000 0.896 22 L HN 0.256 nan 8.230 nan 0.000 0.432 23 Q N -0.466 119.295 119.800 -0.065 0.000 2.167 23 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 23 Q C 1.922 177.897 176.000 -0.041 0.000 0.970 23 Q CA 1.026 56.821 55.803 -0.013 0.000 0.855 23 Q CB -0.038 28.729 28.738 0.049 0.000 0.911 23 Q HN 0.483 nan 8.270 nan 0.000 0.438 24 N N 0.416 119.068 118.700 -0.080 0.000 2.173 24 N HA -0.009 4.731 4.740 -0.001 0.000 0.184 24 N C 1.763 177.132 175.510 -0.234 0.000 1.025 24 N CA 0.983 53.958 53.050 -0.125 0.000 0.852 24 N CB 0.082 38.511 38.487 -0.098 0.000 0.998 24 N HN 0.201 nan 8.380 nan 0.000 0.427 25 I N -0.735 119.594 120.570 -0.402 0.000 2.339 25 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 25 I C 0.764 176.521 176.117 -0.600 0.000 1.096 25 I CA 0.900 61.816 61.300 -0.641 0.000 1.408 25 I CB -0.100 37.190 38.000 -1.184 0.000 1.092 25 I HN -0.052 nan 8.210 nan 0.000 0.423 26 F N 0.754 120.508 119.950 -0.326 0.000 2.693 26 F HA 0.205 4.732 4.527 -0.001 0.000 0.303 26 F C 0.431 176.128 175.800 -0.172 0.000 1.097 26 F CA -0.279 57.550 58.000 -0.285 0.000 1.330 26 F CB -0.581 38.151 39.000 -0.446 0.000 1.067 26 F HN 0.017 nan 8.300 nan 0.000 0.565 27 N N 0.317 119.019 118.700 0.004 0.000 2.708 27 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 27 N C 0.125 175.669 175.510 0.056 0.000 1.097 27 N CA 0.547 53.607 53.050 0.018 0.000 0.710 27 N CB -1.379 37.120 38.487 0.020 0.000 1.032 27 N HN 0.325 nan 8.380 nan 0.000 0.551 28 A N 0.189 123.042 122.820 0.054 0.000 2.567 28 A HA 0.096 4.415 4.320 -0.001 0.000 0.240 28 A C 0.665 178.367 177.584 0.196 0.000 1.053 28 A CA 0.300 52.389 52.037 0.087 0.000 0.755 28 A CB 0.220 19.175 19.000 -0.074 0.000 0.978 28 A HN 0.330 nan 8.150 nan 0.000 0.507 29 E N 2.159 122.505 120.200 0.244 0.000 2.046 29 E HA 0.167 4.516 4.350 -0.001 0.000 0.279 29 E C -0.239 176.546 176.600 0.309 0.000 0.989 29 E CA -0.245 56.292 56.400 0.229 0.000 0.798 29 E CB 0.413 30.203 29.700 0.151 0.000 1.086 29 E HN 0.739 nan 8.360 nan 0.000 0.399 30 E N 5.074 125.459 120.200 0.308 0.000 2.299 30 E HA 0.006 4.356 4.350 -0.001 0.000 0.272 30 E C 0.494 177.111 176.600 0.028 0.000 1.043 30 E CA -0.036 56.429 56.400 0.108 0.000 0.895 30 E CB 0.489 30.234 29.700 0.076 0.000 1.011 30 E HN 0.558 nan 8.360 nan 0.000 0.432 31 I N 4.767 125.340 120.570 0.004 0.000 4.240 31 I HA 0.164 4.334 4.170 -0.001 0.000 0.331 31 I C -0.575 175.602 176.117 0.098 0.000 1.381 31 I CA -0.162 61.170 61.300 0.052 0.000 1.136 31 I CB -0.611 37.432 38.000 0.072 0.000 1.137 31 I HN 0.476 nan 8.210 nan 0.000 0.411 32 Y N 0.626 120.829 120.300 -0.162 0.000 2.465 32 Y HA 0.543 5.092 4.550 -0.000 0.000 0.323 32 Y C -1.330 174.349 175.900 -0.367 0.000 1.191 32 Y CA -0.838 57.116 58.100 -0.245 0.000 1.082 32 Y CB 1.608 39.906 38.460 -0.270 0.000 1.334 32 Y HN -0.128 nan 8.280 nan 0.000 0.449 33 S N 2.870 117.880 115.700 -1.151 0.000 2.677 33 S HA 0.339 4.809 4.470 -0.001 0.000 0.283 33 S C 0.433 174.441 174.600 -0.987 0.000 1.159 33 S CA -0.036 57.660 58.200 -0.841 0.000 1.001 33 S CB 0.900 63.849 63.200 -0.419 0.000 1.032 33 S HN 1.004 nan 8.310 nan 0.000 0.487 34 S N 3.471 118.734 115.700 -0.728 0.000 2.440 34 S HA -0.083 4.387 4.470 -0.001 0.000 0.240 34 S C 1.882 176.315 174.600 -0.278 0.000 1.014 34 S CA 1.369 59.321 58.200 -0.413 0.000 0.980 34 S CB -0.799 62.308 63.200 -0.154 0.000 0.775 34 S HN 0.947 nan 8.310 nan 0.000 0.499 35 G N 1.591 110.234 108.800 -0.261 0.000 2.509 35 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.218 35 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.218 35 G C 0.931 175.732 174.900 -0.166 0.000 1.124 35 G CA 0.658 45.659 45.100 -0.165 0.000 0.776 35 G HN 0.486 nan 8.290 nan 0.000 0.547 36 D N 0.513 120.764 120.400 -0.248 0.000 2.311 36 D HA -0.007 4.632 4.640 -0.001 0.000 0.212 36 D C 1.475 177.706 176.300 -0.115 0.000 0.972 36 D CA 1.004 54.890 54.000 -0.191 0.000 0.887 36 D CB 0.179 40.823 40.800 -0.260 0.000 0.915 36 D HN 0.607 nan 8.370 nan 0.000 0.497 37 K N -1.177 119.159 120.400 -0.106 0.000 2.213 37 K HA 0.529 4.848 4.320 -0.001 0.000 0.254 37 K C -0.580 175.996 176.600 -0.040 0.000 1.062 37 K CA -0.919 55.337 56.287 -0.052 0.000 0.884 37 K CB 1.016 33.503 32.500 -0.022 0.000 1.437 37 K HN -0.132 nan 8.250 nan 0.000 0.464 38 T N -3.033 111.509 114.554 -0.020 0.000 2.794 38 T HA 0.554 4.903 4.350 -0.001 0.000 0.280 38 T C 0.095 174.793 174.700 -0.004 0.000 0.987 38 T CA -0.116 61.976 62.100 -0.014 0.000 0.993 38 T CB 0.359 69.222 68.868 -0.009 0.000 0.939 38 T HN 1.281 nan 8.240 nan 0.000 0.449 39 F N -1.047 118.902 119.950 -0.003 0.000 2.168 39 F HA 0.205 4.731 4.527 -0.001 0.000 0.451 39 F C 0.096 175.903 175.800 0.013 0.000 1.209 39 F CA -0.693 57.311 58.000 0.006 0.000 1.469 39 F CB -2.288 36.718 39.000 0.009 0.000 2.294 39 F HN 1.224 nan 8.300 nan 0.000 0.741 40 S N 3.822 119.529 115.700 0.013 0.000 2.594 40 S HA 0.720 5.189 4.470 -0.001 0.000 0.296 40 S C 0.989 175.608 174.600 0.031 0.000 1.124 40 S CA -0.082 58.133 58.200 0.026 0.000 1.011 40 S CB 1.542 64.748 63.200 0.011 0.000 1.016 40 S HN 1.249 nan 8.310 nan 0.000 0.485 41 L N 3.079 124.327 121.223 0.042 0.000 2.197 41 L HA -0.058 4.282 4.340 -0.001 0.000 0.215 41 L C 1.011 177.908 176.870 0.044 0.000 1.095 41 L CA 1.091 55.956 54.840 0.042 0.000 0.764 41 L CB -0.615 41.473 42.059 0.048 0.000 0.897 41 L HN 0.780 nan 8.230 nan 0.000 0.436 42 S N -3.168 112.563 115.700 0.051 0.000 2.588 42 S HA 0.591 5.061 4.470 -0.001 0.000 0.269 42 S C -0.527 174.103 174.600 0.050 0.000 1.157 42 S CA -0.805 57.428 58.200 0.054 0.000 0.824 42 S CB 1.721 64.963 63.200 0.070 0.000 1.126 42 S HN -0.019 nan 8.310 nan 0.000 0.464 43 K N 1.167 121.596 120.400 0.049 0.000 2.292 43 K HA 0.627 4.947 4.320 -0.001 0.000 0.290 43 K C -0.027 176.614 176.600 0.069 0.000 1.083 43 K CA -0.075 56.235 56.287 0.039 0.000 0.918 43 K CB -0.834 31.691 32.500 0.042 0.000 1.089 43 K HN 0.846 nan 8.250 nan 0.000 0.473 44 E N 0.348 120.574 120.200 0.044 0.000 2.413 44 E HA 0.687 5.036 4.350 -0.001 0.000 0.277 44 E C -1.151 175.433 176.600 -0.027 0.000 0.958 44 E CA -1.189 55.268 56.400 0.095 0.000 0.779 44 E CB 1.987 31.800 29.700 0.188 0.000 1.278 44 E HN 0.321 nan 8.360 nan 0.000 0.456 45 K N 1.218 121.661 120.400 0.071 0.000 2.498 45 K HA 0.434 4.753 4.320 -0.001 0.000 0.254 45 K C -1.462 175.201 176.600 0.106 0.000 0.933 45 K CA -0.597 55.603 56.287 -0.144 0.000 0.806 45 K CB 2.020 34.388 32.500 -0.219 0.000 1.301 45 K HN 0.412 nan 8.250 nan 0.000 0.432 46 F N 2.553 122.405 119.950 -0.164 0.000 2.443 46 F HA 0.532 5.058 4.527 -0.001 0.000 0.335 46 F C -0.161 175.459 175.800 -0.299 0.000 1.104 46 F CA -1.093 56.915 58.000 0.013 0.000 1.013 46 F CB 1.032 40.242 39.000 0.350 0.000 1.136 46 F HN 0.290 nan 8.300 nan 0.000 0.470 47 F N 2.124 122.347 119.950 0.455 0.000 2.611 47 F HA 0.569 5.095 4.527 -0.001 0.000 0.324 47 F C -0.627 175.336 175.800 0.272 0.000 1.061 47 F CA -1.001 57.173 58.000 0.290 0.000 0.954 47 F CB 1.723 40.842 39.000 0.198 0.000 1.301 47 F HN 0.160 nan 8.300 nan 0.000 0.482 48 L N 3.114 124.567 121.223 0.384 0.000 2.316 48 L HA 0.542 4.882 4.340 -0.001 0.000 0.280 48 L C -1.132 175.868 176.870 0.217 0.000 1.006 48 L CA -0.353 54.644 54.840 0.262 0.000 0.836 48 L CB 1.184 43.343 42.059 0.167 0.000 1.221 48 L HN 0.524 nan 8.230 nan 0.000 0.418 49 I N 4.375 125.064 120.570 0.199 0.000 2.420 49 I HA 0.316 4.486 4.170 -0.001 0.000 0.282 49 I C 0.708 176.930 176.117 0.175 0.000 1.019 49 I CA -0.520 60.848 61.300 0.115 0.000 1.130 49 I CB 1.666 39.643 38.000 -0.039 0.000 1.262 49 I HN 0.786 nan 8.210 nan 0.000 0.454 50 A N 4.784 127.691 122.820 0.144 0.000 2.466 50 A HA -0.080 4.239 4.320 -0.001 0.000 0.295 50 A C 1.511 179.198 177.584 0.171 0.000 1.465 50 A CA 1.019 53.153 52.037 0.163 0.000 0.744 50 A CB -1.690 17.437 19.000 0.212 0.000 1.098 50 A HN 1.684 nan 8.150 nan 0.000 0.402 51 G N -1.906 106.978 108.800 0.141 0.000 2.458 51 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.237 51 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.237 51 G C 0.389 175.383 174.900 0.157 0.000 1.113 51 G CA 0.385 45.560 45.100 0.125 0.000 0.655 51 G HN 1.543 nan 8.290 nan 0.000 0.513 52 L N -0.043 121.302 121.223 0.204 0.000 2.416 52 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 52 L C 0.626 177.683 176.870 0.312 0.000 1.161 52 L CA -0.731 54.250 54.840 0.236 0.000 0.845 52 L CB 0.493 42.700 42.059 0.246 0.000 1.119 52 L HN 0.318 nan 8.230 nan 0.000 0.464 53 W N 6.165 127.518 121.300 0.088 0.000 2.433 53 W HA 0.345 5.004 4.660 -0.001 0.000 0.331 53 W C -0.846 175.727 176.519 0.091 0.000 1.110 53 W CA -1.053 56.335 57.345 0.070 0.000 1.450 53 W CB 0.141 29.609 29.460 0.014 0.000 1.348 53 W HN 0.162 nan 8.180 nan 0.000 0.415 54 I N 7.137 127.920 120.570 0.355 0.000 2.336 54 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 54 I C -0.114 176.149 176.117 0.244 0.000 0.991 54 I CA -0.829 60.597 61.300 0.210 0.000 1.227 54 I CB 0.291 38.438 38.000 0.244 0.000 1.366 54 I HN 0.203 nan 8.210 nan 0.000 0.466 55 C N 6.952 126.270 119.300 0.030 0.000 2.382 55 C HA 0.641 5.101 4.460 -0.001 0.000 0.327 55 C C 0.124 175.269 174.990 0.259 0.000 1.250 55 C CA -0.659 58.431 59.018 0.119 0.000 1.707 55 C CB 1.395 28.920 27.740 -0.358 0.000 2.272 55 C HN 0.455 nan 8.230 nan 0.000 0.506 56 I N 3.335 124.166 120.570 0.434 0.000 2.465 56 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 56 I C -0.206 176.096 176.117 0.308 0.000 1.014 56 I CA -0.542 60.970 61.300 0.354 0.000 1.093 56 I CB 1.453 39.728 38.000 0.459 0.000 1.267 56 I HN 0.624 nan 8.210 nan 0.000 0.431 57 M N 4.177 123.914 119.600 0.227 0.000 2.395 57 M HA 0.344 4.823 4.480 -0.001 0.000 0.307 57 M C -0.170 176.226 176.300 0.160 0.000 1.091 57 M CA -0.622 54.791 55.300 0.187 0.000 0.919 57 M CB 2.823 35.517 32.600 0.158 0.000 1.662 57 M HN 0.467 nan 8.290 nan 0.000 0.440 58 E N 1.380 121.661 120.200 0.135 0.000 2.290 58 E HA 0.549 4.899 4.350 -0.001 0.000 0.277 58 E C -0.457 176.200 176.600 0.095 0.000 1.035 58 E CA -0.097 56.372 56.400 0.115 0.000 0.873 58 E CB 0.911 30.667 29.700 0.094 0.000 1.029 58 E HN 0.824 nan 8.360 nan 0.000 0.419 59 G N 2.823 111.677 108.800 0.091 0.000 2.645 59 G HA2 0.069 4.029 3.960 -0.001 0.000 0.292 59 G HA3 0.069 4.029 3.960 -0.001 0.000 0.292 59 G C -0.478 174.458 174.900 0.061 0.000 1.415 59 G CA -0.344 44.800 45.100 0.072 0.000 0.785 59 G HN 0.580 nan 8.290 nan 0.000 0.483 60 D N -0.767 119.662 120.400 0.047 0.000 2.388 60 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 60 D C 1.596 177.914 176.300 0.030 0.000 1.035 60 D CA 0.879 54.900 54.000 0.035 0.000 0.875 60 D CB 0.163 40.979 40.800 0.027 0.000 0.984 60 D HN 0.498 nan 8.370 nan 0.000 0.508 61 S N -0.173 115.548 115.700 0.035 0.000 2.555 61 S HA 0.275 4.744 4.470 -0.001 0.000 0.293 61 S C 0.328 174.939 174.600 0.017 0.000 1.248 61 S CA -0.041 58.175 58.200 0.027 0.000 1.096 61 S CB 0.657 63.879 63.200 0.036 0.000 0.881 61 S HN 0.533 nan 8.310 nan 0.000 0.498 62 L N 2.308 123.530 121.223 -0.001 0.000 2.637 62 L HA 0.572 4.912 4.340 -0.001 0.000 0.241 62 L C 0.380 177.228 176.870 -0.036 0.000 1.398 62 L CA -1.429 53.395 54.840 -0.027 0.000 0.895 62 L CB -0.987 41.059 42.059 -0.022 0.000 1.183 62 L HN 0.912 nan 8.230 nan 0.000 0.497 63 Q N -0.387 119.393 119.800 -0.033 0.000 2.380 63 Q HA 0.221 4.561 4.340 -0.001 0.000 0.338 63 Q C 0.181 176.164 176.000 -0.029 0.000 1.193 63 Q CA 0.505 56.294 55.803 -0.023 0.000 1.023 63 Q CB -0.170 28.562 28.738 -0.010 0.000 1.252 63 Q HN 0.785 nan 8.270 nan 0.000 0.422 64 E N 0.557 120.750 120.200 -0.012 0.000 2.410 64 E HA 0.212 4.562 4.350 -0.001 0.000 0.255 64 E C -0.476 176.131 176.600 0.012 0.000 1.194 64 E CA -0.488 55.907 56.400 -0.008 0.000 0.955 64 E CB 0.369 30.069 29.700 -0.000 0.000 0.988 64 E HN 0.394 nan 8.360 nan 0.000 0.461 65 R N 0.530 121.043 120.500 0.022 0.000 2.340 65 R HA 0.386 4.725 4.340 -0.001 0.000 0.300 65 R C -0.147 176.219 176.300 0.110 0.000 1.069 65 R CA 0.041 56.198 56.100 0.096 0.000 0.984 65 R CB 0.555 30.898 30.300 0.072 0.000 1.003 65 R HN 0.795 nan 8.270 nan 0.000 0.459 66 T N -1.507 113.132 114.554 0.143 0.000 2.812 66 T HA 0.113 4.463 4.350 -0.001 0.000 0.294 66 T C -0.273 174.534 174.700 0.179 0.000 1.159 66 T CA -0.725 61.452 62.100 0.128 0.000 1.008 66 T CB 0.791 69.708 68.868 0.082 0.000 1.289 66 T HN 0.551 nan 8.240 nan 0.000 0.514 67 Y N 1.167 121.481 120.300 0.024 0.000 2.477 67 Y HA 0.352 4.902 4.550 -0.001 0.000 0.303 67 Y C 0.558 176.547 175.900 0.150 0.000 1.202 67 Y CA -1.100 57.020 58.100 0.033 0.000 1.282 67 Y CB -0.631 37.828 38.460 -0.001 0.000 1.071 67 Y HN 0.523 nan 8.280 nan 0.000 0.510 68 N N 2.866 121.585 118.700 0.032 0.000 2.475 68 N HA 0.037 4.776 4.740 -0.001 0.000 0.267 68 N C -0.530 174.918 175.510 -0.104 0.000 1.169 68 N CA 0.615 53.610 53.050 -0.091 0.000 0.947 68 N CB 0.225 38.672 38.487 -0.067 0.000 1.061 68 N HN 0.501 nan 8.380 nan 0.000 0.466 69 H N 0.078 118.952 119.070 -0.328 0.000 2.990 69 H HA 0.478 5.034 4.556 -0.001 0.000 0.336 69 H C -1.085 174.046 175.328 -0.330 0.000 1.306 69 H CA -0.754 55.087 56.048 -0.344 0.000 1.118 69 H CB 0.983 30.547 29.762 -0.330 0.000 1.856 69 H HN 0.219 nan 8.280 nan 0.000 0.538 70 I N 1.276 121.687 120.570 -0.265 0.000 2.404 70 I HA 0.569 4.738 4.170 -0.001 0.000 0.293 70 I C -0.179 175.841 176.117 -0.161 0.000 0.992 70 I CA -0.894 60.219 61.300 -0.313 0.000 1.149 70 I CB 1.770 39.566 38.000 -0.341 0.000 1.315 70 I HN 0.724 nan 8.210 nan 0.000 0.446 71 A N 6.512 129.188 122.820 -0.240 0.000 2.318 71 A HA 0.805 5.125 4.320 -0.001 0.000 0.317 71 A C -1.104 176.354 177.584 -0.210 0.000 1.159 71 A CA -0.322 51.658 52.037 -0.096 0.000 0.799 71 A CB 0.567 19.535 19.000 -0.054 0.000 1.194 71 A HN 0.523 nan 8.150 nan 0.000 0.479 72 F N 0.355 120.356 119.950 0.086 0.000 2.432 72 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 72 F C 0.685 176.516 175.800 0.051 0.000 1.076 72 F CA -0.283 57.766 58.000 0.082 0.000 1.018 72 F CB 1.774 40.857 39.000 0.139 0.000 1.201 72 F HN 0.656 nan 8.300 nan 0.000 0.489 73 Q N 3.217 123.148 119.800 0.219 0.000 2.261 73 Q HA 0.667 5.006 4.340 -0.001 0.000 0.252 73 Q C -0.971 175.065 176.000 0.060 0.000 0.915 73 Q CA -0.255 55.618 55.803 0.116 0.000 0.915 73 Q CB 0.977 29.769 28.738 0.090 0.000 1.204 73 Q HN 0.581 nan 8.270 nan 0.000 0.421 74 I N -0.928 119.640 120.570 -0.003 0.000 3.279 74 I HA 0.533 4.702 4.170 -0.001 0.000 0.315 74 I C -1.142 174.963 176.117 -0.020 0.000 1.225 74 I CA -1.421 59.863 61.300 -0.027 0.000 0.947 74 I CB 1.949 39.870 38.000 -0.132 0.000 1.293 74 I HN 0.365 nan 8.210 nan 0.000 0.468 75 Q N 1.311 121.119 119.800 0.014 0.000 2.221 75 Q HA 0.345 4.684 4.340 -0.001 0.000 0.242 75 Q C 0.853 176.855 176.000 0.002 0.000 0.940 75 Q CA -0.217 55.588 55.803 0.004 0.000 0.896 75 Q CB 1.564 30.316 28.738 0.022 0.000 1.226 75 Q HN 0.859 nan 8.270 nan 0.000 0.463 76 S N 0.071 115.763 115.700 -0.014 0.000 2.481 76 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 76 S C 0.834 175.441 174.600 0.012 0.000 0.996 76 S CA 0.987 59.182 58.200 -0.009 0.000 0.942 76 S CB 0.002 63.191 63.200 -0.019 0.000 0.768 76 S HN 0.556 nan 8.310 nan 0.000 0.520 77 E N 1.708 121.917 120.200 0.015 0.000 2.358 77 E HA 0.005 4.355 4.350 -0.001 0.000 0.195 77 E C 1.485 178.102 176.600 0.028 0.000 1.010 77 E CA 0.840 57.249 56.400 0.016 0.000 0.856 77 E CB -0.171 29.535 29.700 0.011 0.000 0.795 77 E HN 0.751 nan 8.360 nan 0.000 0.504 78 E N 0.029 120.264 120.200 0.059 0.000 2.481 78 E HA 0.049 4.399 4.350 -0.001 0.000 0.198 78 E C 1.301 177.998 176.600 0.162 0.000 1.027 78 E CA -0.038 56.428 56.400 0.110 0.000 0.900 78 E CB 0.557 30.383 29.700 0.210 0.000 0.993 78 E HN 0.057 nan 8.360 nan 0.000 0.482 79 V N 1.900 121.870 119.914 0.095 0.000 2.343 79 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 79 V C 1.720 177.857 176.094 0.071 0.000 1.051 79 V CA 1.948 64.300 62.300 0.086 0.000 1.036 79 V CB -0.291 31.558 31.823 0.045 0.000 0.654 79 V HN 0.224 nan 8.190 nan 0.000 0.451 80 D N -0.059 120.362 120.400 0.036 0.000 2.097 80 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 80 D C 2.239 178.529 176.300 -0.016 0.000 0.989 80 D CA 1.286 55.292 54.000 0.010 0.000 0.827 80 D CB -0.224 40.575 40.800 -0.003 0.000 0.966 80 D HN 0.550 nan 8.370 nan 0.000 0.456 81 E N -0.268 119.907 120.200 -0.041 0.000 2.085 81 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 81 E C 2.157 178.637 176.600 -0.199 0.000 0.994 81 E CA 0.827 57.145 56.400 -0.136 0.000 0.801 81 E CB -0.256 29.325 29.700 -0.198 0.000 0.743 81 E HN 0.439 nan 8.360 nan 0.000 0.453 82 Y N 0.975 121.203 120.300 -0.120 0.000 2.242 82 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 82 Y C 2.735 178.517 175.900 -0.196 0.000 1.137 82 Y CA 1.365 59.356 58.100 -0.182 0.000 1.181 82 Y CB -0.093 38.261 38.460 -0.176 0.000 0.989 82 Y HN -0.008 nan 8.280 nan 0.000 0.527 83 T N -0.597 113.967 114.554 0.017 0.000 2.833 83 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 83 T C 1.656 176.321 174.700 -0.059 0.000 1.054 83 T CA 1.614 63.701 62.100 -0.022 0.000 1.135 83 T CB -0.145 68.728 68.868 0.009 0.000 0.869 83 T HN 0.243 nan 8.240 nan 0.000 0.466 84 E N 1.273 121.430 120.200 -0.072 0.000 2.046 84 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 84 E C 2.329 178.860 176.600 -0.115 0.000 0.982 84 E CA 1.120 57.471 56.400 -0.082 0.000 0.800 84 E CB -0.053 29.596 29.700 -0.086 0.000 0.756 84 E HN 0.350 nan 8.360 nan 0.000 0.449 85 R N -0.146 120.253 120.500 -0.169 0.000 2.096 85 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 85 R C 2.443 178.620 176.300 -0.205 0.000 1.127 85 R CA 1.478 57.455 56.100 -0.205 0.000 0.968 85 R CB -0.325 29.796 30.300 -0.298 0.000 0.861 85 R HN 0.287 nan 8.270 nan 0.000 0.440 86 I N 0.606 121.038 120.570 -0.230 0.000 2.333 86 I HA -0.233 3.937 4.170 -0.001 0.000 0.246 86 I C 2.591 178.635 176.117 -0.120 0.000 1.106 86 I CA 1.015 62.154 61.300 -0.268 0.000 1.411 86 I CB -0.182 37.578 38.000 -0.401 0.000 1.082 86 I HN 0.126 nan 8.210 nan 0.000 0.420 87 K N 1.483 121.834 120.400 -0.081 0.000 2.032 87 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 87 K C 2.161 178.750 176.600 -0.019 0.000 1.048 87 K CA 1.718 57.988 56.287 -0.027 0.000 0.927 87 K CB -0.156 32.331 32.500 -0.022 0.000 0.712 87 K HN 0.284 nan 8.250 nan 0.000 0.441 88 A N 1.072 123.867 122.820 -0.042 0.000 2.024 88 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 88 A C 1.908 179.487 177.584 -0.008 0.000 1.164 88 A CA 1.249 53.267 52.037 -0.030 0.000 0.643 88 A CB -0.412 18.556 19.000 -0.053 0.000 0.806 88 A HN 0.370 nan 8.150 nan 0.000 0.451 89 L N -1.211 120.008 121.223 -0.007 0.000 2.591 89 L HA 0.182 4.522 4.340 -0.001 0.000 0.228 89 L C 1.666 178.602 176.870 0.109 0.000 1.133 89 L CA 0.411 55.280 54.840 0.050 0.000 0.880 89 L CB -0.255 41.829 42.059 0.041 0.000 1.033 89 L HN 0.567 nan 8.230 nan 0.000 0.450 90 G N 0.961 109.809 108.800 0.080 0.000 2.168 90 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 90 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 90 G C 0.437 175.431 174.900 0.157 0.000 0.997 90 G CA 0.468 45.632 45.100 0.106 0.000 0.708 90 G HN 0.322 nan 8.290 nan 0.000 0.520 91 V N -1.932 118.082 119.914 0.166 0.000 2.686 91 V HA 0.663 4.783 4.120 -0.001 0.000 0.295 91 V C 0.708 176.930 176.094 0.215 0.000 1.055 91 V CA -0.552 61.885 62.300 0.229 0.000 1.050 91 V CB 1.740 33.730 31.823 0.278 0.000 0.984 91 V HN 0.440 nan 8.190 nan 0.000 0.482 92 E N 4.467 124.823 120.200 0.260 0.000 2.415 92 E HA 0.247 4.597 4.350 -0.001 0.000 0.263 92 E C -0.658 176.152 176.600 0.350 0.000 0.995 92 E CA -0.107 56.451 56.400 0.264 0.000 0.915 92 E CB 0.535 30.383 29.700 0.247 0.000 0.951 92 E HN 0.794 nan 8.360 nan 0.000 0.449 93 M N 4.202 123.967 119.600 0.275 0.000 2.321 93 M HA 0.310 4.789 4.480 -0.001 0.000 0.315 93 M C -0.483 175.967 176.300 0.250 0.000 1.052 93 M CA -1.148 54.327 55.300 0.292 0.000 0.936 93 M CB 1.898 34.623 32.600 0.207 0.000 1.639 93 M HN 0.224 nan 8.290 nan 0.000 0.433 94 K N 1.998 122.562 120.400 0.272 0.000 2.219 94 K HA 0.489 4.808 4.320 -0.001 0.000 0.258 94 K C -2.363 174.335 176.600 0.163 0.000 1.008 94 K CA -1.499 54.907 56.287 0.199 0.000 0.928 94 K CB -0.340 32.253 32.500 0.154 0.000 0.983 94 K HN 0.325 nan 8.250 nan 0.000 0.484 95 P HA 0.048 nan 4.420 nan 0.000 0.274 95 P C -0.644 176.716 177.300 0.101 0.000 1.256 95 P CA -0.510 62.644 63.100 0.090 0.000 0.795 95 P CB 0.284 32.017 31.700 0.056 0.000 1.038 96 E N 0.609 120.866 120.200 0.096 0.000 2.414 96 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 96 E C -0.356 176.289 176.600 0.075 0.000 1.000 96 E CA -0.315 56.151 56.400 0.110 0.000 0.914 96 E CB 0.540 30.294 29.700 0.090 0.000 0.948 96 E HN 0.229 nan 8.360 nan 0.000 0.444 97 R N 3.003 123.558 120.500 0.090 0.000 2.528 97 R HA 0.280 4.620 4.340 -0.001 0.000 0.271 97 R C -2.088 174.235 176.300 0.038 0.000 1.056 97 R CA -1.706 54.409 56.100 0.024 0.000 1.117 97 R CB 0.472 30.771 30.300 -0.000 0.000 1.085 97 R HN 0.516 nan 8.270 nan 0.000 0.530 98 P HA 0.162 nan 4.420 nan 0.000 0.271 98 P C -0.998 176.322 177.300 0.034 0.000 1.218 98 P CA -0.012 63.097 63.100 0.015 0.000 0.780 98 P CB 0.766 32.462 31.700 -0.006 0.000 0.901 99 R N 0.581 121.107 120.500 0.043 0.000 2.725 99 R HA 0.541 4.880 4.340 -0.001 0.000 0.277 99 R C -0.554 175.773 176.300 0.046 0.000 0.987 99 R CA -1.161 54.974 56.100 0.058 0.000 0.901 99 R CB 1.871 32.219 30.300 0.081 0.000 1.207 99 R HN 0.291 nan 8.270 nan 0.000 0.463 100 V N -0.705 119.238 119.914 0.048 0.000 3.295 100 V HA 0.344 4.464 4.120 -0.001 0.000 0.308 100 V C -0.040 176.080 176.094 0.044 0.000 1.068 100 V CA -1.051 61.273 62.300 0.039 0.000 1.062 100 V CB 1.171 33.015 31.823 0.035 0.000 1.162 100 V HN 0.516 nan 8.190 nan 0.000 0.456 101 Q N 1.318 121.139 119.800 0.035 0.000 2.286 101 Q HA 0.425 4.765 4.340 -0.001 0.000 0.267 101 Q C 0.958 176.982 176.000 0.039 0.000 1.028 101 Q CA 1.024 56.847 55.803 0.034 0.000 0.901 101 Q CB 0.500 29.253 28.738 0.026 0.000 1.183 101 Q HN 1.590 nan 8.270 nan 0.000 0.392 102 G N 2.839 111.666 108.800 0.044 0.000 2.143 102 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.175 102 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.175 102 G C 0.645 175.590 174.900 0.075 0.000 1.004 102 G CA 0.270 45.399 45.100 0.048 0.000 0.671 102 G HN 0.561 nan 8.290 nan 0.000 0.512 103 E N -0.161 120.094 120.200 0.092 0.000 2.102 103 E HA 0.447 4.796 4.350 -0.001 0.000 0.190 103 E C 1.451 178.175 176.600 0.207 0.000 0.971 103 E CA 1.642 58.134 56.400 0.153 0.000 0.821 103 E CB 0.107 29.891 29.700 0.140 0.000 0.777 103 E HN 1.850 nan 8.360 nan 0.000 0.460 104 G N 0.408 109.273 108.800 0.107 0.000 2.690 104 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 104 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 104 G C -1.042 173.896 174.900 0.064 0.000 1.277 104 G CA -0.451 44.664 45.100 0.025 0.000 0.799 104 G HN 0.106 nan 8.290 nan 0.000 0.613 105 R N 0.149 120.654 120.500 0.008 0.000 2.543 105 R HA 0.586 4.926 4.340 -0.001 0.000 0.277 105 R C 0.106 176.448 176.300 0.070 0.000 1.074 105 R CA 0.119 56.246 56.100 0.045 0.000 1.076 105 R CB 1.081 31.393 30.300 0.020 0.000 0.993 105 R HN 0.553 nan 8.270 nan 0.000 0.459 106 S N 1.618 117.381 115.700 0.106 0.000 2.588 106 S HA 0.612 5.082 4.470 -0.001 0.000 0.275 106 S C -0.460 174.154 174.600 0.023 0.000 1.130 106 S CA -0.698 57.539 58.200 0.061 0.000 0.855 106 S CB 1.923 65.162 63.200 0.065 0.000 1.116 106 S HN 0.409 nan 8.310 nan 0.000 0.472 107 I N 2.203 122.733 120.570 -0.067 0.000 2.466 107 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 107 I C -1.597 174.515 176.117 -0.009 0.000 1.026 107 I CA -0.578 60.754 61.300 0.052 0.000 1.078 107 I CB 1.453 39.513 38.000 0.100 0.000 1.249 107 I HN 0.561 nan 8.210 nan 0.000 0.429 108 Y N 6.507 126.928 120.300 0.202 0.000 2.364 108 Y HA 0.668 5.217 4.550 -0.001 0.000 0.340 108 Y C -0.302 175.746 175.900 0.247 0.000 0.975 108 Y CA -0.678 57.490 58.100 0.114 0.000 1.089 108 Y CB 1.798 40.252 38.460 -0.008 0.000 1.192 108 Y HN 0.471 nan 8.280 nan 0.000 0.454 109 F N -0.082 119.971 119.950 0.172 0.000 2.713 109 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 109 F C -2.161 173.742 175.800 0.172 0.000 1.141 109 F CA -1.870 56.244 58.000 0.190 0.000 0.939 109 F CB 1.094 40.216 39.000 0.202 0.000 1.325 109 F HN 0.263 nan 8.300 nan 0.000 0.453 110 Y N 0.870 121.389 120.300 0.365 0.000 2.596 110 Y HA 0.445 4.994 4.550 -0.001 0.000 0.326 110 Y C 0.283 176.314 175.900 0.217 0.000 1.167 110 Y CA -0.313 57.934 58.100 0.245 0.000 1.246 110 Y CB 0.937 39.476 38.460 0.131 0.000 1.347 110 Y HN 0.763 nan 8.280 nan 0.000 0.515 111 D N -0.781 119.713 120.400 0.157 0.000 2.466 111 D HA 0.138 4.778 4.640 -0.001 0.000 0.271 111 D C -0.124 175.834 176.300 -0.571 0.000 1.193 111 D CA -0.202 53.336 54.000 -0.770 0.000 1.103 111 D CB -0.149 40.285 40.800 -0.610 0.000 1.184 111 D HN 0.430 nan 8.370 nan 0.000 0.593 112 F N -0.915 118.914 119.950 -0.202 0.000 2.664 112 F HA 0.302 4.829 4.527 -0.001 0.000 0.303 112 F C 0.541 176.310 175.800 -0.052 0.000 1.092 112 F CA -0.381 57.569 58.000 -0.084 0.000 1.305 112 F CB 0.473 39.426 39.000 -0.079 0.000 1.054 112 F HN -0.072 nan 8.300 nan 0.000 0.565 113 D N 0.388 120.815 120.400 0.045 0.000 2.895 113 D HA 0.063 4.703 4.640 -0.001 0.000 0.350 113 D C -0.358 175.764 176.300 -0.297 0.000 1.389 113 D CA -0.003 53.944 54.000 -0.088 0.000 0.812 113 D CB 0.004 40.770 40.800 -0.058 0.000 1.164 113 D HN -0.008 nan 8.370 nan 0.000 0.455 114 N N 1.094 119.733 118.700 -0.102 0.000 2.708 114 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 114 N C -0.796 174.734 175.510 0.032 0.000 1.097 114 N CA 0.896 53.941 53.050 -0.008 0.000 0.710 114 N CB -2.036 36.399 38.487 -0.087 0.000 1.032 114 N HN 0.603 nan 8.380 nan 0.000 0.551 115 H N -0.151 119.037 119.070 0.198 0.000 2.641 115 H HA 0.355 4.911 4.556 -0.001 0.000 0.295 115 H C 0.249 175.484 175.328 -0.155 0.000 1.070 115 H CA -0.950 55.080 56.048 -0.030 0.000 1.257 115 H CB 0.824 30.545 29.762 -0.068 0.000 1.393 115 H HN 0.075 nan 8.280 nan 0.000 0.464 116 L N 4.481 125.587 121.223 -0.195 0.000 2.418 116 L HA 0.217 4.556 4.340 -0.001 0.000 0.274 116 L C -1.292 175.303 176.870 -0.458 0.000 1.135 116 L CA 0.387 54.946 54.840 -0.468 0.000 0.870 116 L CB -0.522 41.291 42.059 -0.410 0.000 1.154 116 L HN 0.412 nan 8.230 nan 0.000 0.462 117 F N 3.507 123.214 119.950 -0.405 0.000 2.523 117 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 117 F C 0.171 175.696 175.800 -0.458 0.000 1.061 117 F CA -0.539 57.227 58.000 -0.389 0.000 0.967 117 F CB 1.679 40.345 39.000 -0.557 0.000 1.218 117 F HN 0.497 nan 8.300 nan 0.000 0.480 118 E N 2.099 122.299 120.200 0.000 0.000 2.314 118 E HA 0.556 4.906 4.350 -0.001 0.000 0.272 118 E C -2.052 174.599 176.600 0.085 0.000 0.884 118 E CA -0.649 55.644 56.400 -0.179 0.000 0.753 118 E CB 1.848 31.291 29.700 -0.428 0.000 1.213 118 E HN 0.622 nan 8.360 nan 0.000 0.432 119 L N 3.987 125.224 121.223 0.023 0.000 2.316 119 L HA 0.389 4.729 4.340 -0.001 0.000 0.280 119 L C -0.807 176.075 176.870 0.019 0.000 1.006 119 L CA -0.901 53.965 54.840 0.044 0.000 0.836 119 L CB 1.248 43.255 42.059 -0.086 0.000 1.221 119 L HN 0.573 nan 8.230 nan 0.000 0.418 120 H N 2.586 121.623 119.070 -0.056 0.000 2.476 120 H HA 0.498 5.054 4.556 -0.001 0.000 0.328 120 H C 0.154 175.469 175.328 -0.021 0.000 1.073 120 H CA -0.399 55.620 56.048 -0.048 0.000 1.229 120 H CB 2.081 31.824 29.762 -0.032 0.000 1.432 120 H HN 0.611 nan 8.280 nan 0.000 0.477 121 A N 3.828 126.423 122.820 -0.375 0.000 2.423 121 A HA 0.383 4.703 4.320 -0.001 0.000 0.246 121 A C 1.062 178.380 177.584 -0.444 0.000 1.278 121 A CA 0.356 52.209 52.037 -0.306 0.000 0.903 121 A CB -0.283 18.632 19.000 -0.142 0.000 0.997 121 A HN 0.741 nan 8.150 nan 0.000 0.510 122 G N -0.897 107.297 108.800 -1.011 0.000 2.753 122 G HA2 0.566 4.526 3.960 -0.001 0.000 0.285 122 G HA3 0.566 4.526 3.960 -0.001 0.000 0.285 122 G C -0.236 174.526 174.900 -0.230 0.000 1.344 122 G CA 0.200 44.979 45.100 -0.534 0.000 1.050 122 G HN 0.598 nan 8.290 nan 0.000 0.532 123 T N -2.575 111.981 114.554 0.003 0.000 2.896 123 T HA 0.391 4.740 4.350 -0.001 0.000 0.297 123 T C 0.790 175.548 174.700 0.097 0.000 1.108 123 T CA -0.582 61.555 62.100 0.061 0.000 1.004 123 T CB 1.714 70.594 68.868 0.020 0.000 1.159 123 T HN 0.472 nan 8.240 nan 0.000 0.499 124 L N 1.014 122.284 121.223 0.078 0.000 2.093 124 L HA 0.138 4.478 4.340 -0.001 0.000 0.208 124 L C 2.479 179.373 176.870 0.040 0.000 1.085 124 L CA 2.033 56.907 54.840 0.056 0.000 0.755 124 L CB -0.973 41.106 42.059 0.032 0.000 0.904 124 L HN 0.988 nan 8.230 nan 0.000 0.435 125 E N -0.726 119.494 120.200 0.032 0.000 2.118 125 E HA -0.304 4.046 4.350 -0.001 0.000 0.195 125 E C 1.957 178.571 176.600 0.025 0.000 0.992 125 E CA 1.294 57.708 56.400 0.023 0.000 0.804 125 E CB 0.006 29.716 29.700 0.017 0.000 0.741 125 E HN 0.564 nan 8.360 nan 0.000 0.458 126 E N 0.177 120.396 120.200 0.031 0.000 2.285 126 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 126 E C 1.779 178.402 176.600 0.038 0.000 0.997 126 E CA 0.650 57.068 56.400 0.030 0.000 0.845 126 E CB 0.035 29.752 29.700 0.028 0.000 0.782 126 E HN -0.003 nan 8.360 nan 0.000 0.491 127 R N -0.423 120.106 120.500 0.047 0.000 2.297 127 R HA 0.220 4.560 4.340 -0.001 0.000 0.197 127 R C 1.140 177.460 176.300 0.033 0.000 0.943 127 R CA 0.637 56.766 56.100 0.048 0.000 1.038 127 R CB -0.015 30.323 30.300 0.063 0.000 0.957 127 R HN 0.279 nan 8.270 nan 0.000 0.484 128 L N -0.894 120.345 121.223 0.026 0.000 2.701 128 L HA 0.274 4.614 4.340 -0.001 0.000 0.238 128 L C 1.466 178.346 176.870 0.016 0.000 1.106 128 L CA -0.136 54.715 54.840 0.018 0.000 0.898 128 L CB 0.071 42.139 42.059 0.015 0.000 1.188 128 L HN -0.035 nan 8.230 nan 0.000 0.508 129 K N 0.948 121.358 120.400 0.017 0.000 2.280 129 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 129 K C 0.830 177.438 176.600 0.013 0.000 1.047 129 K CA 0.880 57.176 56.287 0.014 0.000 0.942 129 K CB 0.093 32.602 32.500 0.015 0.000 0.739 129 K HN 0.041 nan 8.250 nan 0.000 0.457 130 R N -1.184 119.325 120.500 0.015 0.000 2.549 130 R HA 0.208 4.548 4.340 -0.001 0.000 0.267 130 R C 0.899 177.206 176.300 0.011 0.000 1.045 130 R CA -0.012 56.096 56.100 0.014 0.000 1.115 130 R CB -1.093 29.217 30.300 0.016 0.000 1.121 130 R HN 0.074 nan 8.270 nan 0.000 0.543 131 Y N 0.000 120.306 120.300 0.010 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 131 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 131 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758