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 3d4d_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAEIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.045 176.870 0.292 0.000 1.165 7 L CA 0.000 54.989 54.840 0.249 0.000 0.813 7 L CB 0.000 42.203 42.059 0.240 0.000 0.961 8 H N -0.385 118.746 119.070 0.102 0.000 2.759 8 H HA 0.493 5.033 4.556 -0.027 0.000 0.354 8 H C -1.702 173.667 175.328 0.067 0.000 1.074 8 H CA -1.044 55.045 56.048 0.069 0.000 1.226 8 H CB 1.328 31.132 29.762 0.069 0.000 1.648 8 H HN 0.411 nan 8.280 nan 0.000 0.529 9 K N 2.474 122.867 120.400 -0.012 0.000 2.326 9 K HA 0.232 4.536 4.320 -0.026 0.000 0.275 9 K C -0.180 176.400 176.600 -0.033 0.000 1.018 9 K CA -0.064 56.170 56.287 -0.088 0.000 0.962 9 K CB 1.131 33.517 32.500 -0.190 0.000 0.953 9 K HN 0.624 nan 8.250 nan 0.000 0.475 10 E N 2.835 123.024 120.200 -0.018 0.000 2.288 10 E HA 0.285 4.619 4.350 -0.026 0.000 0.268 10 E C -2.502 174.145 176.600 0.079 0.000 0.885 10 E CA -2.292 54.154 56.400 0.077 0.000 0.767 10 E CB 2.098 31.921 29.700 0.204 0.000 1.220 10 E HN 0.360 nan 8.360 nan 0.000 0.427 11 P HA 0.197 nan 4.420 nan 0.000 0.272 11 P C -1.273 176.092 177.300 0.109 0.000 1.223 11 P CA -0.083 63.054 63.100 0.062 0.000 0.784 11 P CB 1.017 32.741 31.700 0.040 0.000 0.923 12 A N 1.577 124.427 122.820 0.050 0.000 2.612 12 A HA 0.666 4.970 4.320 -0.026 0.000 0.293 12 A C -0.880 176.712 177.584 0.012 0.000 1.075 12 A CA -0.445 51.626 52.037 0.056 0.000 0.680 12 A CB 1.083 20.073 19.000 -0.017 0.000 1.279 12 A HN 0.405 nan 8.150 nan 0.000 0.411 13 T N 1.437 116.008 114.554 0.028 0.000 2.855 13 T HA 0.512 4.846 4.350 -0.026 0.000 0.281 13 T C -0.241 174.467 174.700 0.015 0.000 1.007 13 T CA -0.353 61.756 62.100 0.015 0.000 1.009 13 T CB 1.175 70.056 68.868 0.021 0.000 0.983 13 T HN 0.908 nan 8.240 nan 0.000 0.455 14 L N 4.047 125.271 121.223 0.001 0.000 2.455 14 L HA 0.330 4.655 4.340 -0.026 0.000 0.272 14 L C 0.528 177.409 176.870 0.018 0.000 1.174 14 L CA 0.529 55.371 54.840 0.004 0.000 0.869 14 L CB -0.140 41.915 42.059 -0.007 0.000 1.130 14 L HN 0.740 nan 8.230 nan 0.000 0.474 15 I N 2.677 123.265 120.570 0.031 0.000 2.681 15 I HA 0.179 4.333 4.170 -0.026 0.000 0.247 15 I C 0.605 176.733 176.117 0.019 0.000 1.091 15 I CA 0.205 61.523 61.300 0.031 0.000 1.442 15 I CB -0.034 37.994 38.000 0.046 0.000 1.219 15 I HN 0.533 nan 8.210 nan 0.000 0.451 16 K N 0.576 120.989 120.400 0.021 0.000 2.572 16 K HA 0.503 4.807 4.320 -0.026 0.000 0.263 16 K C -1.363 175.244 176.600 0.012 0.000 0.932 16 K CA -0.552 55.741 56.287 0.010 0.000 0.838 16 K CB 2.714 35.216 32.500 0.004 0.000 1.366 16 K HN 0.068 nan 8.250 nan 0.000 0.425 17 A N 2.853 125.676 122.820 0.005 0.000 2.483 17 A HA 0.318 4.622 4.320 -0.026 0.000 0.238 17 A C 0.738 178.324 177.584 0.004 0.000 1.070 17 A CA 0.342 52.384 52.037 0.008 0.000 0.770 17 A CB 0.004 19.009 19.000 0.007 0.000 1.008 17 A HN 0.724 nan 8.150 nan 0.000 0.497 18 I N -0.599 119.978 120.570 0.012 0.000 3.878 18 I HA 0.200 4.354 4.170 -0.026 0.000 0.273 18 I C 0.195 176.316 176.117 0.007 0.000 1.165 18 I CA 0.485 61.785 61.300 -0.001 0.000 1.360 18 I CB 0.299 38.302 38.000 0.004 0.000 1.539 18 I HN 0.866 nan 8.210 nan 0.000 0.447 19 D N -0.768 119.655 120.400 0.038 0.000 3.103 19 D HA 0.127 4.751 4.640 -0.026 0.000 0.337 19 D C 0.960 177.311 176.300 0.085 0.000 1.356 19 D CA 0.184 54.230 54.000 0.078 0.000 0.951 19 D CB 0.089 40.946 40.800 0.096 0.000 1.438 19 D HN -0.034 nan 8.370 nan 0.000 0.562 20 G N -0.597 108.264 108.800 0.102 0.000 2.469 20 G HA2 -0.165 3.780 3.960 -0.026 0.000 0.220 20 G HA3 -0.165 3.780 3.960 -0.026 0.000 0.220 20 G C 0.631 175.573 174.900 0.071 0.000 1.136 20 G CA 1.816 46.972 45.100 0.093 0.000 0.759 20 G HN 0.740 nan 8.290 nan 0.000 0.562 21 D N -1.196 119.238 120.400 0.057 0.000 2.540 21 D HA 0.131 4.755 4.640 -0.026 0.000 0.229 21 D C 0.554 176.877 176.300 0.039 0.000 1.250 21 D CA 0.194 54.220 54.000 0.044 0.000 0.817 21 D CB -0.288 40.538 40.800 0.045 0.000 1.060 21 D HN 0.252 nan 8.370 nan 0.000 0.508 22 T N -2.140 112.439 114.554 0.042 0.000 2.861 22 T HA 0.683 5.017 4.350 -0.026 0.000 0.287 22 T C -0.809 173.922 174.700 0.052 0.000 1.003 22 T CA -0.959 61.168 62.100 0.045 0.000 0.977 22 T CB 2.195 71.078 68.868 0.024 0.000 0.996 22 T HN 0.007 nan 8.240 nan 0.000 0.448 23 V N 1.902 121.863 119.914 0.078 0.000 2.888 23 V HA 0.706 4.810 4.120 -0.026 0.000 0.309 23 V C -1.133 175.034 176.094 0.122 0.000 1.114 23 V CA -1.031 61.312 62.300 0.071 0.000 0.940 23 V CB 2.192 34.037 31.823 0.035 0.000 1.021 23 V HN 1.120 nan 8.190 nan 0.000 0.426 24 K N 6.147 126.603 120.400 0.092 0.000 2.253 24 K HA 0.722 5.026 4.320 -0.026 0.000 0.277 24 K C -1.429 175.243 176.600 0.120 0.000 1.053 24 K CA -0.405 55.955 56.287 0.120 0.000 0.892 24 K CB 0.853 33.397 32.500 0.072 0.000 1.102 24 K HN 0.692 nan 8.250 nan 0.000 0.469 25 L N 3.768 125.109 121.223 0.196 0.000 2.323 25 L HA 0.523 4.848 4.340 -0.026 0.000 0.265 25 L C -0.290 176.702 176.870 0.203 0.000 1.012 25 L CA -1.197 53.729 54.840 0.145 0.000 0.820 25 L CB 1.998 44.080 42.059 0.037 0.000 1.334 25 L HN 0.622 nan 8.230 nan 0.000 0.427 26 M N 2.413 122.101 119.600 0.147 0.000 2.077 26 M HA 0.306 4.770 4.480 -0.026 0.000 0.348 26 M C -1.806 174.629 176.300 0.226 0.000 1.252 26 M CA -0.340 55.058 55.300 0.163 0.000 1.096 26 M CB 0.468 33.123 32.600 0.090 0.000 1.568 26 M HN 0.521 nan 8.290 nan 0.000 0.456 27 Y N 4.993 125.388 120.300 0.158 0.000 2.350 27 Y HA 0.317 4.852 4.550 -0.025 0.000 0.338 27 Y C 0.015 176.002 175.900 0.145 0.000 0.961 27 Y CA -0.621 57.586 58.100 0.179 0.000 1.100 27 Y CB 1.108 39.787 38.460 0.365 0.000 1.179 27 Y HN 0.838 nan 8.280 nan 0.000 0.454 28 K N 4.570 124.656 120.400 -0.524 0.000 3.016 28 K HA -0.233 4.071 4.320 -0.026 0.000 0.262 28 K C 0.821 177.336 176.600 -0.142 0.000 1.043 28 K CA 1.160 57.206 56.287 -0.400 0.000 0.761 28 K CB -1.525 30.655 32.500 -0.532 0.000 1.230 28 K HN 1.391 nan 8.250 nan 0.000 0.485 29 G N -0.825 107.938 108.800 -0.062 0.000 2.159 29 G HA2 -0.295 3.649 3.960 -0.026 0.000 0.256 29 G HA3 -0.295 3.649 3.960 -0.026 0.000 0.256 29 G C -0.310 174.602 174.900 0.021 0.000 0.977 29 G CA 0.524 45.617 45.100 -0.012 0.000 0.652 29 G HN 0.266 nan 8.290 nan 0.000 0.531 30 Q N 0.098 119.931 119.800 0.054 0.000 2.375 30 Q HA 0.475 4.799 4.340 -0.026 0.000 0.271 30 Q C -2.675 173.399 176.000 0.124 0.000 1.074 30 Q CA -2.036 53.813 55.803 0.078 0.000 0.808 30 Q CB 2.668 31.452 28.738 0.076 0.000 1.327 30 Q HN 0.240 nan 8.270 nan 0.000 0.441 31 P HA 0.157 nan 4.420 nan 0.000 0.268 31 P C -0.689 176.685 177.300 0.123 0.000 1.204 31 P CA 0.095 63.260 63.100 0.108 0.000 0.768 31 P CB 0.635 32.376 31.700 0.067 0.000 0.842 32 M N 1.596 121.292 119.600 0.160 0.000 2.294 32 M HA 0.195 4.659 4.480 -0.026 0.000 0.280 32 M C -1.183 175.185 176.300 0.114 0.000 1.085 32 M CA -0.231 55.130 55.300 0.101 0.000 0.969 32 M CB 1.955 34.625 32.600 0.116 0.000 1.770 32 M HN 0.068 nan 8.290 nan 0.000 0.485 33 T N 4.655 119.206 114.554 -0.004 0.000 2.814 33 T HA 0.433 4.767 4.350 -0.026 0.000 0.297 33 T C -1.059 173.579 174.700 -0.102 0.000 0.956 33 T CA 0.458 62.568 62.100 0.015 0.000 1.123 33 T CB -0.130 68.733 68.868 -0.009 0.000 0.902 33 T HN 0.338 nan 8.240 nan 0.000 0.528 34 F N 2.567 122.507 119.950 -0.016 0.000 2.458 34 F HA 0.554 5.064 4.527 -0.028 0.000 0.336 34 F C 0.459 176.233 175.800 -0.043 0.000 1.114 34 F CA -1.172 56.800 58.000 -0.045 0.000 0.987 34 F CB 1.507 40.449 39.000 -0.098 0.000 1.130 34 F HN 0.263 nan 8.300 nan 0.000 0.458 35 R N 3.327 123.880 120.500 0.089 0.000 2.255 35 R HA 0.554 4.878 4.340 -0.026 0.000 0.326 35 R C -1.468 174.864 176.300 0.053 0.000 0.986 35 R CA -0.638 55.490 56.100 0.048 0.000 0.847 35 R CB 0.433 30.735 30.300 0.003 0.000 1.111 35 R HN 0.534 nan 8.270 nan 0.000 0.452 36 L N 5.231 126.476 121.223 0.036 0.000 2.499 36 L HA 0.128 4.452 4.340 -0.026 0.000 0.273 36 L C 0.166 177.054 176.870 0.031 0.000 1.195 36 L CA 0.635 55.483 54.840 0.012 0.000 0.882 36 L CB 0.074 42.135 42.059 0.002 0.000 1.133 36 L HN 0.580 nan 8.230 nan 0.000 0.483 37 L N 5.453 126.691 121.223 0.025 0.000 2.456 37 L HA 0.062 4.386 4.340 -0.026 0.000 0.272 37 L C 0.998 177.921 176.870 0.088 0.000 1.189 37 L CA -0.141 54.742 54.840 0.071 0.000 0.846 37 L CB 0.175 42.273 42.059 0.066 0.000 1.111 37 L HN 0.604 nan 8.230 nan 0.000 0.475 38 L N 1.517 122.829 121.223 0.148 0.000 4.937 38 L HA -0.206 4.118 4.340 -0.026 0.000 0.422 38 L C -0.198 176.752 176.870 0.133 0.000 1.059 38 L CA 0.421 55.347 54.840 0.143 0.000 1.111 38 L CB -1.709 40.416 42.059 0.110 0.000 2.033 38 L HN 0.562 nan 8.230 nan 0.000 0.708 39 V N -4.812 115.192 119.914 0.149 0.000 3.126 39 V HA 0.945 5.050 4.120 -0.026 0.000 0.314 39 V C -0.845 175.369 176.094 0.200 0.000 1.138 39 V CA -0.535 61.846 62.300 0.134 0.000 1.034 39 V CB 2.612 34.479 31.823 0.073 0.000 1.075 39 V HN 0.098 nan 8.190 nan 0.000 0.442 40 D N 1.313 121.803 120.400 0.151 0.000 2.602 40 D HA 0.542 5.166 4.640 -0.026 0.000 0.245 40 D C -0.219 176.122 176.300 0.068 0.000 1.325 40 D CA 0.153 54.251 54.000 0.163 0.000 0.952 40 D CB 1.791 42.720 40.800 0.216 0.000 1.317 40 D HN 1.157 nan 8.370 nan 0.000 0.577 41 T N 1.289 115.877 114.554 0.057 0.000 2.913 41 T HA 0.665 5.000 4.350 -0.026 0.000 0.287 41 T C -2.302 172.416 174.700 0.029 0.000 1.008 41 T CA -1.736 60.377 62.100 0.023 0.000 1.067 41 T CB 1.294 70.181 68.868 0.032 0.000 0.996 41 T HN 0.067 nan 8.240 nan 0.000 0.513 42 P HA 0.119 nan 4.420 nan 0.000 0.266 42 P C 0.398 177.717 177.300 0.033 0.000 1.193 42 P CA -0.160 62.947 63.100 0.011 0.000 0.770 42 P CB 0.408 32.107 31.700 -0.001 0.000 0.836 51 N N 0.656 119.400 118.700 0.074 0.000 2.521 51 N HA 0.039 4.763 4.740 -0.026 0.000 0.188 51 N C -0.074 175.382 175.510 -0.090 0.000 1.146 51 N CA 0.472 53.518 53.050 -0.006 0.000 0.893 51 N CB -0.004 38.519 38.487 0.060 0.000 0.975 51 N HN 0.400 nan 8.380 nan 0.000 0.451 52 E N 0.157 120.289 120.200 -0.114 0.000 2.243 52 E HA 0.168 4.502 4.350 -0.026 0.000 0.260 52 E C -0.929 175.562 176.600 -0.182 0.000 0.985 52 E CA -1.197 55.134 56.400 -0.114 0.000 0.858 52 E CB 1.209 30.872 29.700 -0.062 0.000 1.210 52 E HN 0.057 nan 8.360 nan 0.000 0.411 53 K N 0.894 121.181 120.400 -0.189 0.000 2.447 53 K HA -0.066 4.239 4.320 -0.026 0.000 0.281 53 K C -0.918 175.525 176.600 -0.261 0.000 1.031 53 K CA 0.415 56.504 56.287 -0.330 0.000 1.019 53 K CB -0.063 32.226 32.500 -0.352 0.000 0.918 53 K HN 0.564 nan 8.250 nan 0.000 0.476 54 Y N 0.537 120.749 120.300 -0.147 0.000 4.881 54 Y HA -0.288 4.247 4.550 -0.023 0.000 0.241 54 Y C 1.361 177.179 175.900 -0.137 0.000 0.985 54 Y CA 0.886 58.902 58.100 -0.140 0.000 1.976 54 Y CB -2.121 36.251 38.460 -0.147 0.000 1.528 54 Y HN 0.878 nan 8.280 nan 0.000 0.581 55 G N 0.104 108.846 108.800 -0.098 0.000 2.453 55 G HA2 -0.177 3.767 3.960 -0.026 0.000 0.215 55 G HA3 -0.177 3.767 3.960 -0.026 0.000 0.215 55 G C -0.466 174.349 174.900 -0.142 0.000 1.201 55 G CA 1.596 46.625 45.100 -0.119 0.000 0.784 55 G HN 0.396 nan 8.290 nan 0.000 0.545 56 P HA -0.025 nan 4.420 nan 0.000 0.216 56 P C 1.433 178.754 177.300 0.035 0.000 1.150 56 P CA 1.311 64.263 63.100 -0.247 0.000 0.837 56 P CB 0.078 31.542 31.700 -0.394 0.000 0.786 57 E N -0.549 119.665 120.200 0.024 0.000 2.072 57 E HA -0.057 4.278 4.350 -0.026 0.000 0.190 57 E C 2.145 178.823 176.600 0.130 0.000 0.982 57 E CA 1.311 57.769 56.400 0.098 0.000 0.803 57 E CB -1.099 28.676 29.700 0.126 0.000 0.755 57 E HN 0.108 nan 8.360 nan 0.000 0.453 58 A N 0.307 123.182 122.820 0.092 0.000 1.930 58 A HA -0.152 4.152 4.320 -0.026 0.000 0.217 58 A C 2.315 179.997 177.584 0.162 0.000 1.175 58 A CA 1.653 53.743 52.037 0.088 0.000 0.627 58 A CB -0.594 18.427 19.000 0.035 0.000 0.815 58 A HN 0.174 nan 8.150 nan 0.000 0.443 59 S N -0.160 115.642 115.700 0.170 0.000 2.356 59 S HA -0.079 4.376 4.470 -0.026 0.000 0.223 59 S C 2.336 177.040 174.600 0.173 0.000 1.032 59 S CA 1.319 59.635 58.200 0.193 0.000 1.005 59 S CB -0.471 62.912 63.200 0.304 0.000 0.867 59 S HN 0.796 nan 8.310 nan 0.000 0.449 60 A N 0.589 123.519 122.820 0.183 0.000 1.902 60 A HA -0.053 4.251 4.320 -0.026 0.000 0.217 60 A C 1.905 179.575 177.584 0.143 0.000 1.181 60 A CA 1.325 53.450 52.037 0.145 0.000 0.623 60 A CB -0.849 18.233 19.000 0.137 0.000 0.818 60 A HN 0.507 nan 8.150 nan 0.000 0.443 61 F N 1.134 121.107 119.950 0.039 0.000 2.095 61 F HA -0.182 4.330 4.527 -0.025 0.000 0.298 61 F C 2.566 178.375 175.800 0.015 0.000 1.104 61 F CA 2.387 60.401 58.000 0.023 0.000 1.232 61 F CB -0.487 38.525 39.000 0.019 0.000 0.987 61 F HN 0.207 nan 8.300 nan 0.000 0.475 62 T N 0.411 115.113 114.554 0.246 0.000 2.708 62 T HA -0.249 4.086 4.350 -0.026 0.000 0.266 62 T C 1.953 176.663 174.700 0.017 0.000 1.037 62 T CA 1.740 63.914 62.100 0.123 0.000 1.146 62 T CB -0.359 68.589 68.868 0.133 0.000 0.865 62 T HN 0.236 nan 8.240 nan 0.000 0.435 63 K N 1.284 121.703 120.400 0.032 0.000 2.044 63 K HA -0.236 4.068 4.320 -0.026 0.000 0.210 63 K C 2.303 178.883 176.600 -0.034 0.000 1.049 63 K CA 1.924 58.214 56.287 0.005 0.000 0.927 63 K CB -0.165 32.350 32.500 0.025 0.000 0.713 63 K HN 0.245 nan 8.250 nan 0.000 0.443 64 K N 0.498 120.861 120.400 -0.062 0.000 2.044 64 K HA -0.223 4.081 4.320 -0.026 0.000 0.210 64 K C 2.216 178.732 176.600 -0.139 0.000 1.049 64 K CA 2.085 58.307 56.287 -0.108 0.000 0.927 64 K CB -0.218 32.181 32.500 -0.167 0.000 0.713 64 K HN 0.214 nan 8.250 nan 0.000 0.443 65 M N 0.625 120.111 119.600 -0.192 0.000 2.086 65 M HA -0.161 4.303 4.480 -0.026 0.000 0.261 65 M C 2.023 178.265 176.300 -0.096 0.000 1.067 65 M CA 2.003 57.196 55.300 -0.178 0.000 1.116 65 M CB -0.018 32.462 32.600 -0.201 0.000 1.348 65 M HN 0.235 nan 8.290 nan 0.000 0.407 66 V N -2.559 117.314 119.914 -0.069 0.000 2.379 66 V HA -0.150 3.954 4.120 -0.026 0.000 0.245 66 V C 1.691 177.761 176.094 -0.041 0.000 1.044 66 V CA 1.870 64.141 62.300 -0.049 0.000 1.036 66 V CB -1.273 30.527 31.823 -0.038 0.000 0.664 66 V HN 0.509 nan 8.190 nan 0.000 0.453 67 E N 1.008 121.184 120.200 -0.040 0.000 2.150 67 E HA -0.128 4.206 4.350 -0.026 0.000 0.193 67 E C 1.845 178.425 176.600 -0.033 0.000 0.985 67 E CA 1.367 57.749 56.400 -0.031 0.000 0.814 67 E CB -0.201 29.483 29.700 -0.027 0.000 0.752 67 E HN 0.658 nan 8.360 nan 0.000 0.466 68 N N 0.350 119.023 118.700 -0.044 0.000 2.412 68 N HA 0.050 4.774 4.740 -0.026 0.000 0.184 68 N C 0.004 175.491 175.510 -0.037 0.000 1.101 68 N CA 0.075 53.100 53.050 -0.042 0.000 0.881 68 N CB 0.468 38.923 38.487 -0.053 0.000 0.969 68 N HN -0.021 nan 8.380 nan 0.000 0.459 69 A N 1.058 123.855 122.820 -0.038 0.000 2.440 69 A HA 0.161 4.465 4.320 -0.026 0.000 0.251 69 A C 1.050 178.622 177.584 -0.021 0.000 1.089 69 A CA -0.105 51.915 52.037 -0.029 0.000 0.779 69 A CB 0.582 19.565 19.000 -0.029 0.000 1.022 69 A HN 0.002 nan 8.150 nan 0.000 0.492 70 K N 0.569 120.959 120.400 -0.016 0.000 2.167 70 K HA -0.000 4.304 4.320 -0.026 0.000 0.203 70 K C 0.708 177.302 176.600 -0.011 0.000 1.052 70 K CA 1.363 57.642 56.287 -0.012 0.000 0.956 70 K CB 0.097 32.591 32.500 -0.010 0.000 0.735 70 K HN 0.638 nan 8.250 nan 0.000 0.451 71 K N 0.948 121.342 120.400 -0.010 0.000 2.502 71 K HA 0.249 4.553 4.320 -0.026 0.000 0.254 71 K C -1.346 175.249 176.600 -0.009 0.000 0.947 71 K CA -0.389 55.892 56.287 -0.009 0.000 0.834 71 K CB 0.911 33.406 32.500 -0.008 0.000 1.112 71 K HN -0.155 nan 8.250 nan 0.000 0.427 72 I N 3.761 124.322 120.570 -0.015 0.000 2.354 72 I HA 0.320 4.474 4.170 -0.026 0.000 0.292 72 I C -0.190 175.911 176.117 -0.027 0.000 0.989 72 I CA -0.416 60.868 61.300 -0.026 0.000 1.188 72 I CB 1.613 39.583 38.000 -0.049 0.000 1.342 72 I HN 0.757 nan 8.210 nan 0.000 0.457 73 E N 4.511 124.703 120.200 -0.013 0.000 2.277 73 E HA 0.637 4.972 4.350 -0.026 0.000 0.266 73 E C -1.065 175.502 176.600 -0.055 0.000 0.901 73 E CA -0.788 55.601 56.400 -0.017 0.000 0.782 73 E CB 3.275 32.968 29.700 -0.012 0.000 1.228 73 E HN 0.427 nan 8.360 nan 0.000 0.424 74 V N -1.066 118.767 119.914 -0.136 0.000 2.769 74 V HA 0.655 4.759 4.120 -0.026 0.000 0.312 74 V C -0.675 175.283 176.094 -0.227 0.000 1.061 74 V CA -0.687 61.422 62.300 -0.318 0.000 0.931 74 V CB 1.808 33.198 31.823 -0.721 0.000 1.010 74 V HN 0.803 nan 8.190 nan 0.000 0.433 75 E N 2.743 122.785 120.200 -0.263 0.000 2.316 75 E HA 0.498 4.832 4.350 -0.026 0.000 0.254 75 E C -1.632 174.840 176.600 -0.214 0.000 0.902 75 E CA -0.604 55.719 56.400 -0.129 0.000 0.801 75 E CB 1.292 31.076 29.700 0.141 0.000 1.270 75 E HN 0.672 nan 8.360 nan 0.000 0.414 76 F N 2.177 122.119 119.950 -0.013 0.000 2.410 76 F HA 0.211 4.722 4.527 -0.027 0.000 0.334 76 F C 1.293 177.133 175.800 0.068 0.000 1.134 76 F CA -0.023 57.993 58.000 0.027 0.000 1.227 76 F CB 0.681 39.689 39.000 0.014 0.000 1.194 76 F HN 0.483 nan 8.300 nan 0.000 0.571 77 D N 0.525 121.089 120.400 0.273 0.000 2.530 77 D HA 0.230 4.854 4.640 -0.026 0.000 0.282 77 D C 0.552 176.967 176.300 0.192 0.000 1.204 77 D CA -0.231 53.898 54.000 0.215 0.000 1.093 77 D CB 0.937 41.850 40.800 0.188 0.000 1.154 77 D HN 0.409 nan 8.370 nan 0.000 0.593 78 K N -0.786 119.703 120.400 0.149 0.000 2.367 78 K HA 0.265 4.569 4.320 -0.026 0.000 0.194 78 K C 0.892 177.546 176.600 0.090 0.000 1.027 78 K CA -0.211 56.145 56.287 0.115 0.000 1.075 78 K CB 0.789 33.347 32.500 0.097 0.000 0.845 78 K HN 0.274 nan 8.250 nan 0.000 0.529 79 G N 0.492 109.350 108.800 0.097 0.000 2.641 79 G HA2 0.011 3.955 3.960 -0.026 0.000 0.239 79 G HA3 0.011 3.955 3.960 -0.026 0.000 0.239 79 G C -0.953 173.977 174.900 0.049 0.000 1.402 79 G CA -0.482 44.659 45.100 0.069 0.000 1.046 79 G HN 0.139 nan 8.290 nan 0.000 0.565 80 Q N -0.254 119.553 119.800 0.011 0.000 2.283 80 Q HA 0.010 4.334 4.340 -0.026 0.000 0.301 80 Q C 1.064 177.072 176.000 0.014 0.000 1.063 80 Q CA 0.312 56.100 55.803 -0.025 0.000 0.952 80 Q CB 0.411 29.095 28.738 -0.090 0.000 1.166 80 Q HN 0.493 nan 8.270 nan 0.000 0.381 81 R N 2.076 122.562 120.500 -0.023 0.000 2.223 81 R HA 0.113 4.437 4.340 -0.026 0.000 0.198 81 R C 0.016 176.331 176.300 0.025 0.000 0.984 81 R CA 0.607 56.706 56.100 0.000 0.000 1.018 81 R CB 0.687 30.797 30.300 -0.317 0.000 0.945 81 R HN 0.498 nan 8.270 nan 0.000 0.479 82 T N 1.307 115.830 114.554 -0.052 0.000 2.916 82 T HA 0.130 4.464 4.350 -0.026 0.000 0.298 82 T C -0.885 173.756 174.700 -0.099 0.000 1.031 82 T CA -0.997 61.057 62.100 -0.077 0.000 0.993 82 T CB 2.313 71.121 68.868 -0.099 0.000 1.045 82 T HN 0.144 nan 8.240 nan 0.000 0.454 83 D N 1.138 121.476 120.400 -0.102 0.000 2.478 83 D HA 0.189 4.813 4.640 -0.026 0.000 0.269 83 D C 1.340 177.530 176.300 -0.183 0.000 1.232 83 D CA -0.774 53.139 54.000 -0.145 0.000 1.059 83 D CB 0.647 41.376 40.800 -0.119 0.000 1.104 83 D HN 0.566 nan 8.370 nan 0.000 0.566 84 K N -0.865 119.350 120.400 -0.310 0.000 2.280 84 K HA -0.182 4.123 4.320 -0.026 0.000 0.202 84 K C 1.115 177.482 176.600 -0.388 0.000 1.047 84 K CA 1.132 57.182 56.287 -0.394 0.000 0.942 84 K CB -0.569 31.603 32.500 -0.546 0.000 0.739 84 K HN 0.508 nan 8.250 nan 0.000 0.457 85 Y N 0.573 120.836 120.300 -0.062 0.000 2.461 85 Y HA 0.228 4.761 4.550 -0.027 0.000 0.277 85 Y C 1.327 177.189 175.900 -0.063 0.000 1.182 85 Y CA -0.045 58.022 58.100 -0.055 0.000 1.276 85 Y CB 0.738 39.166 38.460 -0.054 0.000 1.087 85 Y HN 0.375 nan 8.280 nan 0.000 0.519 86 G N 0.995 109.804 108.800 0.015 0.000 2.162 86 G HA2 -0.302 3.642 3.960 -0.026 0.000 0.260 86 G HA3 -0.302 3.642 3.960 -0.026 0.000 0.260 86 G C 0.214 175.078 174.900 -0.060 0.000 0.976 86 G CA -0.398 44.688 45.100 -0.024 0.000 0.655 86 G HN 0.351 nan 8.290 nan 0.000 0.533 87 R N 0.547 121.020 120.500 -0.045 0.000 2.340 87 R HA 0.471 4.796 4.340 -0.026 0.000 0.300 87 R C 1.050 177.232 176.300 -0.198 0.000 1.069 87 R CA 0.133 56.166 56.100 -0.111 0.000 0.984 87 R CB 0.861 31.143 30.300 -0.031 0.000 1.003 87 R HN 0.273 nan 8.270 nan 0.000 0.459 88 G N 3.274 111.798 108.800 -0.461 0.000 2.365 88 G HA2 0.230 4.174 3.960 -0.026 0.000 0.249 88 G HA3 0.230 4.174 3.960 -0.026 0.000 0.249 88 G C -0.122 174.687 174.900 -0.152 0.000 1.288 88 G CA -0.564 44.226 45.100 -0.516 0.000 0.887 88 G HN 0.422 nan 8.290 nan 0.000 0.524 89 L N 2.403 123.685 121.223 0.099 0.000 2.287 89 L HA 0.608 4.932 4.340 -0.026 0.000 0.280 89 L C 0.515 177.440 176.870 0.092 0.000 1.055 89 L CA -0.333 54.570 54.840 0.104 0.000 0.863 89 L CB 0.762 42.872 42.059 0.086 0.000 1.245 89 L HN 0.629 nan 8.230 nan 0.000 0.432 90 A N 2.541 125.360 122.820 -0.001 0.000 2.566 90 A HA 0.732 5.036 4.320 -0.026 0.000 0.292 90 A C -1.012 176.473 177.584 -0.165 0.000 1.112 90 A CA -0.707 51.209 52.037 -0.202 0.000 0.707 90 A CB 1.393 20.088 19.000 -0.509 0.000 1.302 90 A HN 0.531 nan 8.150 nan 0.000 0.409 91 E N 0.769 120.837 120.200 -0.220 0.000 2.289 91 E HA 0.432 4.766 4.350 -0.026 0.000 0.278 91 E C -0.579 175.784 176.600 -0.396 0.000 1.032 91 E CA 0.019 56.220 56.400 -0.333 0.000 0.854 91 E CB 0.723 30.170 29.700 -0.423 0.000 1.046 91 E HN 0.397 nan 8.360 nan 0.000 0.409 92 I N 3.749 124.068 120.570 -0.420 0.000 2.377 92 I HA 0.270 4.425 4.170 -0.026 0.000 0.293 92 I C -0.555 175.321 176.117 -0.402 0.000 0.987 92 I CA -0.778 60.318 61.300 -0.341 0.000 1.185 92 I CB 0.297 38.144 38.000 -0.256 0.000 1.341 92 I HN 0.486 nan 8.210 nan 0.000 0.455 93 Y N 3.489 123.700 120.300 -0.148 0.000 2.393 93 Y HA 0.672 5.206 4.550 -0.027 0.000 0.341 93 Y C 0.297 176.144 175.900 -0.088 0.000 0.988 93 Y CA -0.934 57.104 58.100 -0.104 0.000 1.078 93 Y CB 2.132 40.535 38.460 -0.097 0.000 1.203 93 Y HN 0.644 nan 8.280 nan 0.000 0.453 94 A N 2.523 125.388 122.820 0.075 0.000 2.409 94 A HA 0.526 4.830 4.320 -0.026 0.000 0.300 94 A C -0.688 176.912 177.584 0.027 0.000 1.273 94 A CA -0.734 51.315 52.037 0.020 0.000 0.774 94 A CB 0.025 19.011 19.000 -0.024 0.000 1.144 94 A HN 0.894 nan 8.150 nan 0.000 0.472 95 D N 1.914 122.327 120.400 0.022 0.000 2.708 95 D HA -0.205 4.419 4.640 -0.026 0.000 0.236 95 D C 1.193 177.509 176.300 0.027 0.000 1.146 95 D CA 2.614 56.622 54.000 0.013 0.000 0.662 95 D CB -1.274 39.526 40.800 0.001 0.000 1.059 95 D HN 1.928 nan 8.370 nan 0.000 0.428 96 G N -0.816 108.013 108.800 0.048 0.000 2.199 96 G HA2 -0.345 3.599 3.960 -0.026 0.000 0.254 96 G HA3 -0.345 3.599 3.960 -0.026 0.000 0.254 96 G C 0.199 175.203 174.900 0.174 0.000 0.982 96 G CA 0.551 45.682 45.100 0.053 0.000 0.632 96 G HN 0.451 nan 8.290 nan 0.000 0.529 97 K N 0.623 121.120 120.400 0.162 0.000 2.234 97 K HA 0.501 4.805 4.320 -0.026 0.000 0.277 97 K C 0.209 176.865 176.600 0.094 0.000 1.038 97 K CA -0.737 55.630 56.287 0.133 0.000 0.888 97 K CB 1.648 34.183 32.500 0.058 0.000 1.091 97 K HN 0.243 nan 8.250 nan 0.000 0.467 98 M N 4.020 123.625 119.600 0.008 0.000 2.227 98 M HA -0.035 4.429 4.480 -0.026 0.000 0.349 98 M C 0.928 177.121 176.300 -0.178 0.000 1.443 98 M CA -0.020 55.069 55.300 -0.352 0.000 1.110 98 M CB 0.843 33.179 32.600 -0.440 0.000 1.773 98 M HN 0.456 nan 8.290 nan 0.000 0.463 99 V N 4.719 124.518 119.914 -0.192 0.000 2.515 99 V HA -0.280 3.825 4.120 -0.026 0.000 0.250 99 V C 1.571 177.648 176.094 -0.029 0.000 1.058 99 V CA 1.962 64.231 62.300 -0.052 0.000 1.064 99 V CB -1.020 30.770 31.823 -0.055 0.000 0.675 99 V HN 0.820 nan 8.190 nan 0.000 0.461 100 N N 0.580 119.210 118.700 -0.117 0.000 2.084 100 N HA -0.194 4.530 4.740 -0.026 0.000 0.190 100 N C 1.879 177.368 175.510 -0.035 0.000 1.030 100 N CA 1.600 54.606 53.050 -0.075 0.000 0.849 100 N CB -0.362 38.055 38.487 -0.117 0.000 1.012 100 N HN 0.609 nan 8.380 nan 0.000 0.423 101 E N 0.421 120.592 120.200 -0.048 0.000 2.106 101 E HA -0.071 4.264 4.350 -0.026 0.000 0.192 101 E C 1.815 178.427 176.600 0.020 0.000 0.984 101 E CA 0.819 57.216 56.400 -0.005 0.000 0.806 101 E CB -0.064 29.637 29.700 0.002 0.000 0.750 101 E HN 0.359 nan 8.360 nan 0.000 0.458 102 A N 1.231 124.084 122.820 0.055 0.000 1.883 102 A HA -0.191 4.113 4.320 -0.026 0.000 0.217 102 A C 2.201 179.793 177.584 0.013 0.000 1.186 102 A CA 1.329 53.453 52.037 0.145 0.000 0.624 102 A CB -0.767 18.422 19.000 0.315 0.000 0.822 102 A HN 0.295 nan 8.150 nan 0.000 0.444 103 L N -0.642 120.556 121.223 -0.042 0.000 2.017 103 L HA -0.179 4.146 4.340 -0.026 0.000 0.208 103 L C 2.569 179.324 176.870 -0.192 0.000 1.073 103 L CA 1.297 55.980 54.840 -0.262 0.000 0.745 103 L CB -0.531 41.464 42.059 -0.107 0.000 0.894 103 L HN 0.256 nan 8.230 nan 0.000 0.432 104 V N -0.316 119.560 119.914 -0.063 0.000 2.343 104 V HA -0.286 3.818 4.120 -0.026 0.000 0.247 104 V C 2.640 178.746 176.094 0.019 0.000 1.051 104 V CA 1.882 64.188 62.300 0.009 0.000 1.036 104 V CB -0.621 31.226 31.823 0.040 0.000 0.654 104 V HN 0.409 nan 8.190 nan 0.000 0.451 105 R N 0.385 120.878 120.500 -0.012 0.000 2.148 105 R HA -0.092 4.232 4.340 -0.026 0.000 0.227 105 R C 1.946 178.231 176.300 -0.024 0.000 1.103 105 R CA 1.293 57.391 56.100 -0.003 0.000 0.983 105 R CB -0.297 30.011 30.300 0.013 0.000 0.874 105 R HN 0.456 nan 8.270 nan 0.000 0.451 106 Q N -0.750 118.984 119.800 -0.109 0.000 2.319 106 Q HA 0.258 4.582 4.340 -0.026 0.000 0.202 106 Q C 0.517 176.420 176.000 -0.162 0.000 0.896 106 Q CA 0.677 56.383 55.803 -0.162 0.000 0.942 106 Q CB 0.693 29.214 28.738 -0.362 0.000 1.083 106 Q HN 0.506 nan 8.270 nan 0.000 0.510 107 G N 1.476 110.232 108.800 -0.072 0.000 2.221 107 G HA2 -0.264 3.680 3.960 -0.026 0.000 0.265 107 G HA3 -0.264 3.680 3.960 -0.026 0.000 0.265 107 G C 0.509 175.225 174.900 -0.306 0.000 1.041 107 G CA 0.485 45.553 45.100 -0.053 0.000 0.807 107 G HN 0.411 nan 8.290 nan 0.000 0.502 108 L N -0.815 120.237 121.223 -0.284 0.000 2.616 108 L HA 0.611 4.935 4.340 -0.026 0.000 0.229 108 L C 1.392 178.151 176.870 -0.184 0.000 1.110 108 L CA 0.807 55.480 54.840 -0.278 0.000 0.884 108 L CB 0.354 42.219 42.059 -0.323 0.000 1.115 108 L HN 0.535 nan 8.230 nan 0.000 0.481 109 A N -0.005 122.731 122.820 -0.140 0.000 2.414 109 A HA 0.644 4.949 4.320 -0.026 0.000 0.306 109 A C -0.844 176.732 177.584 -0.015 0.000 1.054 109 A CA -0.610 51.389 52.037 -0.065 0.000 0.724 109 A CB 1.229 20.217 19.000 -0.021 0.000 1.267 109 A HN -0.006 nan 8.150 nan 0.000 0.418 110 K N 0.976 121.374 120.400 -0.005 0.000 2.130 110 K HA 0.518 4.822 4.320 -0.026 0.000 0.268 110 K C -0.532 176.124 176.600 0.094 0.000 0.983 110 K CA -0.643 55.697 56.287 0.088 0.000 0.893 110 K CB 1.802 34.319 32.500 0.030 0.000 1.066 110 K HN 0.453 nan 8.250 nan 0.000 0.450 111 V N 2.249 122.233 119.914 0.118 0.000 2.585 111 V HA 0.334 4.438 4.120 -0.026 0.000 0.296 111 V C 0.201 176.316 176.094 0.035 0.000 1.035 111 V CA 0.315 62.660 62.300 0.075 0.000 1.084 111 V CB 0.485 32.344 31.823 0.060 0.000 0.953 111 V HN 0.985 nan 8.190 nan 0.000 0.483 112 A N 3.598 126.430 122.820 0.021 0.000 2.567 112 A HA 0.656 4.960 4.320 -0.026 0.000 0.291 112 A C -0.884 176.699 177.584 -0.001 0.000 1.048 112 A CA -0.721 51.261 52.037 -0.091 0.000 0.661 112 A CB 0.404 19.315 19.000 -0.148 0.000 1.288 112 A HN 1.067 nan 8.150 nan 0.000 0.424 113 Y N -1.656 118.594 120.300 -0.082 0.000 3.125 113 Y HA -0.176 4.360 4.550 -0.025 0.000 0.200 113 Y C 0.231 175.992 175.900 -0.233 0.000 1.373 113 Y CA 0.611 58.615 58.100 -0.160 0.000 1.180 113 Y CB -1.830 36.683 38.460 0.087 0.000 1.381 113 Y HN 0.576 nan 8.280 nan 0.000 0.501 114 V N 1.745 121.527 119.914 -0.220 0.000 2.356 114 V HA 0.170 4.275 4.120 -0.026 0.000 0.258 114 V C 0.179 176.122 176.094 -0.252 0.000 1.065 114 V CA -0.304 61.920 62.300 -0.126 0.000 0.935 114 V CB -0.364 31.414 31.823 -0.074 0.000 1.061 114 V HN 0.216 nan 8.190 nan 0.000 0.484 115 Y N 3.826 124.179 120.300 0.088 0.000 2.420 115 Y HA 0.424 4.961 4.550 -0.022 0.000 0.334 115 Y C 0.852 176.787 175.900 0.058 0.000 1.094 115 Y CA -1.343 56.799 58.100 0.070 0.000 1.126 115 Y CB 1.103 39.607 38.460 0.074 0.000 1.217 115 Y HN 0.538 nan 8.280 nan 0.000 0.462 116 K N 1.006 121.526 120.400 0.200 0.000 2.527 116 K HA 0.251 4.555 4.320 -0.026 0.000 0.278 116 K C 0.851 177.530 176.600 0.132 0.000 0.981 116 K CA 0.960 57.325 56.287 0.130 0.000 1.009 116 K CB 0.126 32.684 32.500 0.098 0.000 0.895 116 K HN 0.987 nan 8.250 nan 0.000 0.493 117 G N 2.912 111.773 108.800 0.102 0.000 2.812 117 G HA2 -0.291 3.653 3.960 -0.026 0.000 0.219 117 G HA3 -0.291 3.653 3.960 -0.026 0.000 0.219 117 G C 0.353 175.322 174.900 0.116 0.000 1.275 117 G CA 0.211 45.369 45.100 0.096 0.000 0.769 117 G HN 0.660 nan 8.290 nan 0.000 0.527 118 N N 2.398 121.185 118.700 0.145 0.000 2.378 118 N HA 0.198 4.923 4.740 -0.026 0.000 0.243 118 N C 0.791 176.397 175.510 0.160 0.000 1.137 118 N CA 0.643 53.791 53.050 0.163 0.000 0.862 118 N CB 0.051 38.648 38.487 0.184 0.000 1.116 118 N HN 0.761 nan 8.380 nan 0.000 0.499 119 N N -1.291 117.485 118.700 0.127 0.000 2.338 119 N HA 0.068 4.792 4.740 -0.026 0.000 0.251 119 N C 0.621 176.177 175.510 0.077 0.000 1.199 119 N CA -0.166 52.945 53.050 0.103 0.000 0.879 119 N CB -0.163 38.370 38.487 0.076 0.000 1.159 119 N HN -0.223 nan 8.380 nan 0.000 0.514 120 T N 0.125 114.732 114.554 0.088 0.000 2.652 120 T HA -0.131 4.203 4.350 -0.026 0.000 0.267 120 T C 0.860 175.485 174.700 -0.126 0.000 1.039 120 T CA 1.278 63.367 62.100 -0.018 0.000 1.153 120 T CB -0.313 68.555 68.868 0.001 0.000 0.863 120 T HN 0.509 nan 8.240 nan 0.000 0.428 121 H N 0.527 119.632 119.070 0.059 0.000 2.519 121 H HA 0.266 4.806 4.556 -0.026 0.000 0.289 121 H C 1.951 177.302 175.328 0.038 0.000 1.040 121 H CA -0.086 55.992 56.048 0.049 0.000 1.165 121 H CB 0.217 30.009 29.762 0.051 0.000 1.462 121 H HN 0.507 nan 8.280 nan 0.000 0.555 122 E N 1.166 121.429 120.200 0.105 0.000 2.049 122 E HA -0.198 4.137 4.350 -0.026 0.000 0.198 122 E C 1.538 178.166 176.600 0.047 0.000 1.007 122 E CA 1.053 57.495 56.400 0.070 0.000 0.809 122 E CB 0.437 30.166 29.700 0.048 0.000 0.749 122 E HN 0.360 nan 8.360 nan 0.000 0.450 123 Q N 0.303 120.121 119.800 0.029 0.000 2.119 123 Q HA -0.140 4.184 4.340 -0.026 0.000 0.201 123 Q C 2.328 178.343 176.000 0.026 0.000 0.972 123 Q CA 0.651 56.464 55.803 0.015 0.000 0.847 123 Q CB -0.425 28.314 28.738 0.001 0.000 0.903 123 Q HN 0.302 nan 8.270 nan 0.000 0.433 124 L N 0.360 121.612 121.223 0.049 0.000 2.042 124 L HA -0.158 4.166 4.340 -0.026 0.000 0.210 124 L C 2.078 178.984 176.870 0.060 0.000 1.076 124 L CA 1.473 56.355 54.840 0.070 0.000 0.749 124 L CB -0.478 41.663 42.059 0.138 0.000 0.893 124 L HN 0.145 nan 8.230 nan 0.000 0.432 125 L N -0.969 120.295 121.223 0.067 0.000 2.093 125 L HA -0.157 4.167 4.340 -0.026 0.000 0.208 125 L C 2.797 179.686 176.870 0.030 0.000 1.085 125 L CA 1.186 56.056 54.840 0.050 0.000 0.755 125 L CB -0.723 41.372 42.059 0.060 0.000 0.904 125 L HN 0.315 nan 8.230 nan 0.000 0.435 126 R N 0.286 120.799 120.500 0.020 0.000 2.081 126 R HA -0.191 4.133 4.340 -0.026 0.000 0.235 126 R C 2.268 178.552 176.300 -0.027 0.000 1.131 126 R CA 1.112 57.208 56.100 -0.006 0.000 0.960 126 R CB -0.317 29.977 30.300 -0.011 0.000 0.856 126 R HN 0.109 nan 8.270 nan 0.000 0.436 127 K N 1.368 121.759 120.400 -0.015 0.000 2.020 127 K HA -0.148 4.156 4.320 -0.026 0.000 0.212 127 K C 1.937 178.518 176.600 -0.030 0.000 1.050 127 K CA 2.015 58.288 56.287 -0.023 0.000 0.929 127 K CB -0.630 31.867 32.500 -0.005 0.000 0.714 127 K HN 0.164 nan 8.250 nan 0.000 0.443 128 A N 0.482 123.296 122.820 -0.009 0.000 1.978 128 A HA -0.226 4.078 4.320 -0.026 0.000 0.220 128 A C 2.182 179.751 177.584 -0.025 0.000 1.170 128 A CA 2.059 54.092 52.037 -0.007 0.000 0.636 128 A CB -0.598 18.410 19.000 0.014 0.000 0.810 128 A HN 0.622 nan 8.150 nan 0.000 0.448 129 E N -0.226 119.954 120.200 -0.034 0.000 2.047 129 E HA -0.069 4.265 4.350 -0.026 0.000 0.191 129 E C 2.217 178.661 176.600 -0.261 0.000 0.987 129 E CA 0.909 57.265 56.400 -0.073 0.000 0.799 129 E CB -0.280 29.406 29.700 -0.023 0.000 0.752 129 E HN 0.518 nan 8.360 nan 0.000 0.449 130 A N 1.089 123.777 122.820 -0.220 0.000 1.892 130 A HA -0.306 3.998 4.320 -0.026 0.000 0.218 130 A C 2.105 179.557 177.584 -0.218 0.000 1.188 130 A CA 2.029 53.917 52.037 -0.248 0.000 0.631 130 A CB -0.746 18.160 19.000 -0.157 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.447 131 Q N -0.796 118.921 119.800 -0.137 0.000 2.084 131 Q HA -0.118 4.207 4.340 -0.026 0.000 0.202 131 Q C 2.432 178.374 176.000 -0.096 0.000 0.978 131 Q CA 1.418 57.164 55.803 -0.095 0.000 0.844 131 Q CB -0.423 28.284 28.738 -0.052 0.000 0.898 131 Q HN 0.697 nan 8.270 nan 0.000 0.426 132 A N 1.392 124.155 122.820 -0.095 0.000 1.933 132 A HA -0.226 4.078 4.320 -0.026 0.000 0.218 132 A C 2.018 179.530 177.584 -0.120 0.000 1.175 132 A CA 1.671 53.689 52.037 -0.032 0.000 0.628 132 A CB -0.358 18.710 19.000 0.113 0.000 0.814 132 A HN 0.205 nan 8.150 nan 0.000 0.444 133 K N -0.580 119.546 120.400 -0.456 0.000 2.025 133 K HA -0.151 4.153 4.320 -0.026 0.000 0.207 133 K C 1.946 178.405 176.600 -0.236 0.000 1.049 133 K CA 1.523 57.447 56.287 -0.604 0.000 0.933 133 K CB -0.078 31.844 32.500 -0.963 0.000 0.714 133 K HN 0.147 nan 8.250 nan 0.000 0.438 134 K N 1.254 121.540 120.400 -0.191 0.000 2.063 134 K HA -0.124 4.180 4.320 -0.026 0.000 0.208 134 K C 1.512 178.077 176.600 -0.058 0.000 1.048 134 K CA 1.615 57.838 56.287 -0.107 0.000 0.928 134 K CB -0.088 32.356 32.500 -0.094 0.000 0.713 134 K HN 0.311 nan 8.250 nan 0.000 0.442 135 E N 0.775 120.947 120.200 -0.047 0.000 2.511 135 E HA -0.005 4.329 4.350 -0.026 0.000 0.196 135 E C -0.473 176.134 176.600 0.012 0.000 1.066 135 E CA -0.053 56.338 56.400 -0.014 0.000 0.871 135 E CB 0.147 29.841 29.700 -0.009 0.000 0.863 135 E HN 0.061 nan 8.360 nan 0.000 0.520 136 K N 0.613 121.028 120.400 0.026 0.000 3.156 136 K HA -0.210 4.094 4.320 -0.026 0.000 0.266 136 K C -0.648 176.003 176.600 0.086 0.000 0.966 136 K CA 0.638 56.975 56.287 0.082 0.000 0.719 136 K CB -1.839 30.695 32.500 0.055 0.000 1.333 136 K HN 0.312 nan 8.250 nan 0.000 0.468 137 L N 1.223 122.512 121.223 0.111 0.000 2.290 137 L HA 0.068 4.392 4.340 -0.026 0.000 0.284 137 L C 1.557 178.357 176.870 -0.118 0.000 1.078 137 L CA 0.048 54.900 54.840 0.020 0.000 0.815 137 L CB 0.450 42.524 42.059 0.025 0.000 1.162 137 L HN 0.427 nan 8.230 nan 0.000 0.435 138 N N 1.944 120.483 118.700 -0.269 0.000 1.320 138 N HA -0.399 4.326 4.740 -0.026 0.000 0.139 138 N C 1.306 176.198 175.510 -1.031 0.000 0.550 138 N CA 2.107 54.695 53.050 -0.770 0.000 1.036 138 N CB -0.734 37.258 38.487 -0.826 0.000 1.344 138 N HN 0.577 nan 8.380 nan 0.000 0.468 139 I N -0.671 119.171 120.570 -1.214 0.000 2.182 139 I HA -0.305 3.849 4.170 -0.026 0.000 0.248 139 I C 1.542 177.270 176.117 -0.648 0.000 1.073 139 I CA 2.076 62.843 61.300 -0.888 0.000 1.335 139 I CB -0.286 37.123 38.000 -0.984 0.000 1.031 139 I HN 0.430 nan 8.210 nan 0.000 0.420 140 W N 0.509 121.695 121.300 -0.190 0.000 3.256 140 W HA 0.096 4.752 4.660 -0.008 0.000 0.269 140 W C 1.720 178.199 176.519 -0.068 0.000 1.310 140 W CA -0.106 57.178 57.345 -0.102 0.000 1.673 140 W CB -0.406 28.997 29.460 -0.096 0.000 1.115 140 W HN 0.046 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.742 115.700 0.070 0.000 2.498 141 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 141 S CA 0.000 58.244 58.200 0.074 0.000 1.107 141 S CB 0.000 63.231 63.200 0.052 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517