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 1reg_1_X DATA FIRST_RESID 1 DATA SEQUENCE MIEITLKKPE DFLKVKETLT RMGIANNKDK VLYQSCHILQ KKGLYYIVHF DATA SEQUENCE KEMLRMDGRQ VEMTEEDEVR RDSIAWLLED WGLIEIVPGQ RTFMKDLTNN DATA SEQUENCE FRVISFKQKH EWKLVPKYTI GN 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 I N 3.313 123.967 120.570 0.140 0.000 2.354 2 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 2 I C -0.029 176.157 176.117 0.116 0.000 0.989 2 I CA -0.184 61.167 61.300 0.085 0.000 1.188 2 I CB 1.479 39.455 38.000 -0.040 0.000 1.342 2 I HN 0.778 nan 8.210 nan 0.000 0.457 3 E N 5.568 125.802 120.200 0.057 0.000 2.313 3 E HA 0.465 4.815 4.350 -0.000 0.000 0.276 3 E C -1.399 175.117 176.600 -0.141 0.000 1.031 3 E CA -0.390 55.904 56.400 -0.177 0.000 0.857 3 E CB 1.372 30.973 29.700 -0.166 0.000 1.040 3 E HN 0.433 nan 8.360 nan 0.000 0.408 4 I N 2.164 122.640 120.570 -0.157 0.000 2.934 4 I HA 0.241 4.411 4.170 -0.000 0.000 0.306 4 I C -0.605 175.517 176.117 0.007 0.000 1.110 4 I CA -0.356 60.904 61.300 -0.068 0.000 1.019 4 I CB 2.457 40.427 38.000 -0.049 0.000 1.227 4 I HN 0.576 nan 8.210 nan 0.000 0.434 5 T N 3.717 118.281 114.554 0.017 0.000 2.885 5 T HA 0.741 5.091 4.350 -0.000 0.000 0.285 5 T C -0.871 173.844 174.700 0.025 0.000 1.019 5 T CA -0.744 61.397 62.100 0.069 0.000 1.010 5 T CB 1.399 70.290 68.868 0.037 0.000 1.022 5 T HN 0.196 nan 8.240 nan 0.000 0.466 6 L N 2.122 123.352 121.223 0.011 0.000 2.334 6 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 6 L C 1.268 178.124 176.870 -0.024 0.000 1.013 6 L CA -0.899 53.895 54.840 -0.077 0.000 0.816 6 L CB 1.788 43.692 42.059 -0.258 0.000 1.278 6 L HN 0.738 nan 8.230 nan 0.000 0.431 7 K N 1.320 121.707 120.400 -0.022 0.000 2.097 7 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 7 K C -0.185 176.415 176.600 -0.000 0.000 1.049 7 K CA 1.364 57.648 56.287 -0.004 0.000 0.933 7 K CB 0.168 32.667 32.500 -0.003 0.000 0.717 7 K HN 0.656 nan 8.250 nan 0.000 0.442 8 K N -3.334 117.059 120.400 -0.013 0.000 2.568 8 K HA 0.261 4.581 4.320 -0.000 0.000 0.273 8 K C -2.771 173.821 176.600 -0.014 0.000 0.951 8 K CA -1.579 54.707 56.287 -0.002 0.000 0.854 8 K CB 1.796 34.296 32.500 -0.000 0.000 1.424 8 K HN -0.364 nan 8.250 nan 0.000 0.427 9 P HA -0.238 nan 4.420 nan 0.000 0.216 9 P C 0.596 177.900 177.300 0.007 0.000 1.150 9 P CA 1.294 64.397 63.100 0.005 0.000 0.837 9 P CB 0.113 31.833 31.700 0.034 0.000 0.786 10 E N -0.682 119.526 120.200 0.013 0.000 2.516 10 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 10 E C 0.574 177.188 176.600 0.023 0.000 1.069 10 E CA 0.880 57.295 56.400 0.026 0.000 0.876 10 E CB -0.834 28.874 29.700 0.014 0.000 0.843 10 E HN 0.242 nan 8.360 nan 0.000 0.530 11 D N 0.083 120.482 120.400 -0.001 0.000 2.347 11 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 11 D C 1.140 177.430 176.300 -0.018 0.000 0.976 11 D CA 0.164 54.150 54.000 -0.023 0.000 0.884 11 D CB -0.287 40.481 40.800 -0.054 0.000 0.915 11 D HN 0.197 nan 8.370 nan 0.000 0.526 12 F N 0.614 120.472 119.950 -0.153 0.000 2.060 12 F HA -0.135 4.392 4.527 -0.000 0.000 0.295 12 F C 1.946 177.711 175.800 -0.058 0.000 1.120 12 F CA 0.913 58.821 58.000 -0.153 0.000 1.205 12 F CB -0.205 38.708 39.000 -0.146 0.000 0.986 12 F HN -0.052 nan 8.300 nan 0.000 0.470 13 L N 0.984 122.328 121.223 0.202 0.000 2.191 13 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 13 L C 2.325 179.202 176.870 0.011 0.000 1.103 13 L CA 1.717 56.624 54.840 0.112 0.000 0.769 13 L CB -0.956 41.184 42.059 0.136 0.000 0.908 13 L HN 0.177 nan 8.230 nan 0.000 0.438 14 K N -1.203 119.193 120.400 -0.005 0.000 2.057 14 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 14 K C 1.850 178.425 176.600 -0.042 0.000 1.049 14 K CA 1.849 58.122 56.287 -0.024 0.000 0.931 14 K CB -0.049 32.434 32.500 -0.029 0.000 0.714 14 K HN 0.294 nan 8.250 nan 0.000 0.440 15 V N 1.455 121.312 119.914 -0.095 0.000 2.488 15 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 15 V C 2.262 178.274 176.094 -0.137 0.000 1.046 15 V CA 1.856 64.090 62.300 -0.110 0.000 1.053 15 V CB -0.346 31.372 31.823 -0.174 0.000 0.679 15 V HN 0.381 nan 8.190 nan 0.000 0.458 16 K N 1.013 121.285 120.400 -0.214 0.000 2.032 16 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 16 K C 2.122 178.681 176.600 -0.069 0.000 1.048 16 K CA 2.081 58.261 56.287 -0.178 0.000 0.927 16 K CB -0.447 31.934 32.500 -0.197 0.000 0.712 16 K HN 0.393 nan 8.250 nan 0.000 0.441 17 E N 0.009 120.195 120.200 -0.023 0.000 2.047 17 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 17 E C 1.768 178.382 176.600 0.023 0.000 0.987 17 E CA 1.761 58.176 56.400 0.025 0.000 0.799 17 E CB -0.347 29.399 29.700 0.077 0.000 0.752 17 E HN 0.460 nan 8.360 nan 0.000 0.449 18 T N 2.029 116.598 114.554 0.025 0.000 2.699 18 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 18 T C 2.008 176.732 174.700 0.040 0.000 1.036 18 T CA 1.239 63.373 62.100 0.058 0.000 1.147 18 T CB -0.231 68.700 68.868 0.105 0.000 0.862 18 T HN 0.168 nan 8.240 nan 0.000 0.446 19 L N 1.353 122.572 121.223 -0.007 0.000 2.275 19 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 19 L C 2.942 179.768 176.870 -0.073 0.000 1.119 19 L CA 1.339 56.157 54.840 -0.037 0.000 0.790 19 L CB -0.958 41.045 42.059 -0.093 0.000 0.919 19 L HN 0.469 nan 8.230 nan 0.000 0.443 20 T N -3.091 111.419 114.554 -0.073 0.000 2.962 20 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 20 T C 1.615 176.256 174.700 -0.098 0.000 1.088 20 T CA 0.606 62.656 62.100 -0.084 0.000 1.127 20 T CB -0.180 68.653 68.868 -0.059 0.000 0.883 20 T HN 0.300 nan 8.240 nan 0.000 0.493 21 R N 1.541 121.987 120.500 -0.089 0.000 2.702 21 R HA 0.422 4.762 4.340 -0.000 0.000 0.314 21 R C 0.156 176.359 176.300 -0.162 0.000 1.152 21 R CA -0.131 55.880 56.100 -0.148 0.000 1.097 21 R CB -0.050 30.180 30.300 -0.116 0.000 1.343 21 R HN 0.609 nan 8.270 nan 0.000 0.575 22 M N -2.361 117.153 119.600 -0.144 0.000 2.294 22 M HA 0.623 5.103 4.480 -0.000 0.000 0.280 22 M C -1.043 175.135 176.300 -0.204 0.000 1.085 22 M CA -0.614 54.558 55.300 -0.214 0.000 0.969 22 M CB 2.505 35.132 32.600 0.045 0.000 1.770 22 M HN 0.142 nan 8.290 nan 0.000 0.485 23 G N 2.863 111.407 108.800 -0.426 0.000 2.512 23 G HA2 0.320 4.280 3.960 -0.000 0.000 0.181 23 G HA3 0.320 4.280 3.960 -0.000 0.000 0.181 23 G C -1.870 172.935 174.900 -0.158 0.000 1.173 23 G CA -0.976 44.037 45.100 -0.144 0.000 0.988 23 G HN 0.789 nan 8.290 nan 0.000 0.485 24 I N 2.176 122.780 120.570 0.055 0.000 2.325 24 I HA 0.541 4.710 4.170 -0.000 0.000 0.291 24 I C 0.669 176.875 176.117 0.148 0.000 1.019 24 I CA -0.414 60.961 61.300 0.125 0.000 1.302 24 I CB 1.560 39.682 38.000 0.203 0.000 1.401 24 I HN 0.650 nan 8.210 nan 0.000 0.485 25 A N 6.302 129.178 122.820 0.093 0.000 2.260 25 A HA 0.354 4.674 4.320 -0.000 0.000 0.308 25 A C -0.244 177.443 177.584 0.172 0.000 1.254 25 A CA -0.548 51.569 52.037 0.132 0.000 0.874 25 A CB 0.339 19.402 19.000 0.105 0.000 1.153 25 A HN 0.702 nan 8.150 nan 0.000 0.527 26 N N 2.937 121.731 118.700 0.155 0.000 2.439 26 N HA 0.091 4.831 4.740 -0.000 0.000 0.249 26 N C -0.034 175.516 175.510 0.066 0.000 1.003 26 N CA -0.334 52.787 53.050 0.118 0.000 0.942 26 N CB 0.602 39.158 38.487 0.116 0.000 1.115 26 N HN 0.640 nan 8.380 nan 0.000 0.505 27 N N 2.882 121.622 118.700 0.067 0.000 2.354 27 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 27 N C 0.879 176.343 175.510 -0.078 0.000 1.021 27 N CA 0.535 53.584 53.050 -0.002 0.000 0.887 27 N CB 0.342 38.861 38.487 0.052 0.000 0.974 27 N HN 0.583 nan 8.380 nan 0.000 0.437 28 K N 0.774 121.151 120.400 -0.038 0.000 2.362 28 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 28 K C -0.266 176.282 176.600 -0.086 0.000 1.046 28 K CA 1.150 57.404 56.287 -0.054 0.000 0.952 28 K CB 0.129 32.616 32.500 -0.023 0.000 0.753 28 K HN 0.366 nan 8.250 nan 0.000 0.466 29 D N -1.211 119.125 120.400 -0.107 0.000 2.620 29 D HA 0.090 4.730 4.640 -0.000 0.000 0.260 29 D C -1.026 175.135 176.300 -0.232 0.000 1.367 29 D CA -0.481 53.434 54.000 -0.142 0.000 0.805 29 D CB 0.363 41.109 40.800 -0.089 0.000 1.096 29 D HN -0.170 nan 8.370 nan 0.000 0.488 30 K N 0.620 120.812 120.400 -0.346 0.000 3.730 30 K HA -0.174 4.146 4.320 -0.000 0.000 0.276 30 K C -0.750 175.627 176.600 -0.372 0.000 0.904 30 K CA 0.304 56.189 56.287 -0.670 0.000 0.741 30 K CB -0.960 30.890 32.500 -1.083 0.000 1.542 30 K HN 0.372 nan 8.250 nan 0.000 0.446 31 V N 1.800 121.624 119.914 -0.150 0.000 2.495 31 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 31 V C -0.913 175.125 176.094 -0.094 0.000 1.031 31 V CA -1.052 61.151 62.300 -0.161 0.000 0.871 31 V CB 1.683 33.279 31.823 -0.377 0.000 0.988 31 V HN 0.321 nan 8.190 nan 0.000 0.432 32 L N 7.559 128.757 121.223 -0.041 0.000 2.305 32 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 32 L C -1.307 175.434 176.870 -0.214 0.000 1.013 32 L CA -0.141 54.635 54.840 -0.107 0.000 0.819 32 L CB 1.469 43.444 42.059 -0.139 0.000 1.227 32 L HN 0.695 nan 8.230 nan 0.000 0.417 33 Y N 3.777 124.071 120.300 -0.011 0.000 2.367 33 Y HA 0.365 4.915 4.550 0.000 0.000 0.342 33 Y C 0.361 176.221 175.900 -0.068 0.000 0.979 33 Y CA -0.278 57.795 58.100 -0.046 0.000 1.161 33 Y CB 0.851 39.284 38.460 -0.044 0.000 1.155 33 Y HN 0.540 nan 8.280 nan 0.000 0.503 34 Q N 1.786 121.613 119.800 0.046 0.000 2.327 34 Q HA 0.250 4.590 4.340 -0.000 0.000 0.254 34 Q C 0.380 176.350 176.000 -0.050 0.000 0.952 34 Q CA 0.311 56.095 55.803 -0.031 0.000 0.884 34 Q CB 0.923 29.598 28.738 -0.106 0.000 1.224 34 Q HN 0.846 nan 8.270 nan 0.000 0.422 35 S N 1.359 117.051 115.700 -0.013 0.000 2.728 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.257 35 S C -0.144 174.504 174.600 0.080 0.000 1.060 35 S CA -0.485 57.752 58.200 0.062 0.000 1.126 35 S CB 0.304 63.586 63.200 0.136 0.000 1.099 35 S HN 0.534 nan 8.310 nan 0.000 0.617 36 C N 2.824 122.130 119.300 0.010 0.000 2.507 36 C HA 0.746 5.206 4.460 -0.000 0.000 0.319 36 C C -0.349 174.612 174.990 -0.049 0.000 1.208 36 C CA -0.525 58.527 59.018 0.056 0.000 1.619 36 C CB 0.846 28.629 27.740 0.072 0.000 2.230 36 C HN 0.589 nan 8.230 nan 0.000 0.492 37 H N 0.976 120.043 119.070 -0.005 0.000 2.894 37 H HA 0.557 5.113 4.556 -0.000 0.000 0.368 37 H C -0.946 174.359 175.328 -0.039 0.000 1.181 37 H CA -0.503 55.523 56.048 -0.038 0.000 1.146 37 H CB 2.322 32.044 29.762 -0.068 0.000 1.839 37 H HN 0.589 nan 8.280 nan 0.000 0.557 38 I N 2.119 122.699 120.570 0.017 0.000 2.437 38 I HA 0.233 4.403 4.170 -0.000 0.000 0.298 38 I C -1.225 174.946 176.117 0.090 0.000 0.984 38 I CA -0.730 60.535 61.300 -0.058 0.000 1.214 38 I CB 0.932 38.700 38.000 -0.387 0.000 1.365 38 I HN 0.239 nan 8.210 nan 0.000 0.469 39 L N 6.845 128.237 121.223 0.281 0.000 2.365 39 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 39 L C -0.787 176.458 176.870 0.625 0.000 1.000 39 L CA -0.185 54.903 54.840 0.413 0.000 0.819 39 L CB 1.562 43.809 42.059 0.313 0.000 1.284 39 L HN 0.569 nan 8.230 nan 0.000 0.418 40 Q N 4.885 124.997 119.800 0.520 0.000 2.312 40 Q HA 0.452 4.792 4.340 -0.000 0.000 0.263 40 Q C -1.644 174.461 176.000 0.176 0.000 0.995 40 Q CA -0.586 55.401 55.803 0.306 0.000 0.853 40 Q CB 1.769 30.522 28.738 0.026 0.000 1.300 40 Q HN 0.695 nan 8.270 nan 0.000 0.448 41 K N 3.271 123.754 120.400 0.138 0.000 2.616 41 K HA 0.186 4.506 4.320 -0.000 0.000 0.255 41 K C -1.049 175.581 176.600 0.051 0.000 0.995 41 K CA -0.240 56.109 56.287 0.104 0.000 0.860 41 K CB 0.626 33.199 32.500 0.123 0.000 1.264 41 K HN 0.676 nan 8.250 nan 0.000 0.451 42 K N 2.359 122.754 120.400 -0.009 0.000 3.077 42 K HA -0.249 4.071 4.320 -0.000 0.000 0.264 42 K C 0.481 177.033 176.600 -0.080 0.000 1.008 42 K CA 0.899 57.167 56.287 -0.032 0.000 0.740 42 K CB -1.543 30.953 32.500 -0.006 0.000 1.273 42 K HN 1.164 nan 8.250 nan 0.000 0.477 43 G N -0.674 108.037 108.800 -0.147 0.000 2.162 43 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 43 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 43 G C 0.083 174.721 174.900 -0.436 0.000 0.976 43 G CA 0.610 45.561 45.100 -0.248 0.000 0.655 43 G HN 0.267 nan 8.290 nan 0.000 0.533 44 L N -0.996 119.978 121.223 -0.415 0.000 2.322 44 L HA 0.806 5.146 4.340 -0.000 0.000 0.269 44 L C -0.054 176.372 176.870 -0.740 0.000 1.012 44 L CA -1.629 52.872 54.840 -0.564 0.000 0.815 44 L CB 1.403 43.284 42.059 -0.298 0.000 1.295 44 L HN 0.056 nan 8.230 nan 0.000 0.438 45 Y N -0.229 119.855 120.300 -0.361 0.000 2.468 45 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 45 Y C -0.951 174.604 175.900 -0.575 0.000 1.021 45 Y CA -0.879 57.085 58.100 -0.226 0.000 1.079 45 Y CB 1.496 39.960 38.460 0.006 0.000 1.226 45 Y HN 0.211 nan 8.280 nan 0.000 0.460 46 Y N 1.689 122.121 120.300 0.220 0.000 2.492 46 Y HA 0.496 5.046 4.550 -0.000 0.000 0.346 46 Y C -0.862 175.079 175.900 0.068 0.000 0.997 46 Y CA -1.255 56.906 58.100 0.101 0.000 1.025 46 Y CB 1.522 40.022 38.460 0.067 0.000 1.263 46 Y HN 0.302 nan 8.280 nan 0.000 0.454 47 I N 3.751 124.415 120.570 0.157 0.000 2.325 47 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 47 I C -0.412 175.780 176.117 0.127 0.000 1.019 47 I CA -0.545 60.810 61.300 0.092 0.000 1.302 47 I CB 0.941 38.947 38.000 0.010 0.000 1.401 47 I HN 0.373 nan 8.210 nan 0.000 0.485 48 V N 7.325 127.317 119.914 0.131 0.000 2.735 48 V HA 0.382 4.502 4.120 -0.000 0.000 0.310 48 V C -0.618 175.570 176.094 0.157 0.000 1.061 48 V CA -0.659 61.713 62.300 0.120 0.000 0.913 48 V CB 2.306 34.176 31.823 0.077 0.000 1.005 48 V HN 0.805 nan 8.190 nan 0.000 0.428 49 H N 4.377 123.478 119.070 0.052 0.000 2.582 49 H HA 0.268 4.823 4.556 -0.000 0.000 0.345 49 H C 0.845 176.207 175.328 0.056 0.000 1.104 49 H CA 0.439 56.529 56.048 0.069 0.000 1.390 49 H CB 1.023 30.770 29.762 -0.025 0.000 1.461 49 H HN 0.649 nan 8.280 nan 0.000 0.551 50 F N 2.446 122.334 119.950 -0.103 0.000 2.287 50 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 50 F C 1.412 177.293 175.800 0.136 0.000 1.069 50 F CA 1.018 59.029 58.000 0.018 0.000 1.372 50 F CB -0.308 38.761 39.000 0.115 0.000 1.056 50 F HN 0.363 nan 8.300 nan 0.000 0.523 51 K N 0.575 120.646 120.400 -0.548 0.000 2.167 51 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 51 K C 1.878 178.428 176.600 -0.083 0.000 1.052 51 K CA 1.277 57.362 56.287 -0.336 0.000 0.956 51 K CB -0.221 32.090 32.500 -0.314 0.000 0.735 51 K HN 0.438 nan 8.250 nan 0.000 0.451 52 E N 0.581 120.763 120.200 -0.030 0.000 2.150 52 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 52 E C 1.891 178.484 176.600 -0.013 0.000 0.985 52 E CA 1.025 57.414 56.400 -0.018 0.000 0.814 52 E CB 0.005 29.700 29.700 -0.007 0.000 0.752 52 E HN 0.265 nan 8.360 nan 0.000 0.466 53 M N 0.276 119.869 119.600 -0.011 0.000 2.236 53 M HA -0.079 4.401 4.480 -0.000 0.000 0.266 53 M C 2.154 178.541 176.300 0.146 0.000 1.070 53 M CA 1.021 56.310 55.300 -0.019 0.000 1.137 53 M CB 0.023 32.459 32.600 -0.273 0.000 1.378 53 M HN 0.086 nan 8.290 nan 0.000 0.426 54 L N -0.634 120.717 121.223 0.214 0.000 2.046 54 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 54 L C 2.649 179.574 176.870 0.092 0.000 1.077 54 L CA 1.305 56.263 54.840 0.197 0.000 0.747 54 L CB -0.757 41.405 42.059 0.171 0.000 0.896 54 L HN 0.337 nan 8.230 nan 0.000 0.432 55 R N 0.600 121.129 120.500 0.047 0.000 2.082 55 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 55 R C 2.302 178.613 176.300 0.018 0.000 1.136 55 R CA 1.743 57.853 56.100 0.017 0.000 0.935 55 R CB -0.250 30.045 30.300 -0.007 0.000 0.842 55 R HN 0.229 nan 8.270 nan 0.000 0.430 56 M N 0.691 120.300 119.600 0.016 0.000 2.623 56 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 56 M C 0.109 176.427 176.300 0.029 0.000 1.067 56 M CA 1.168 56.473 55.300 0.008 0.000 1.068 56 M CB 0.175 32.769 32.600 -0.011 0.000 1.409 56 M HN 0.138 nan 8.290 nan 0.000 0.504 57 D N -1.273 119.159 120.400 0.054 0.000 2.433 57 D HA 0.239 4.879 4.640 -0.000 0.000 0.211 57 D C 1.318 177.640 176.300 0.037 0.000 1.114 57 D CA 0.701 54.735 54.000 0.058 0.000 0.837 57 D CB 0.826 41.680 40.800 0.091 0.000 0.984 57 D HN 0.411 nan 8.370 nan 0.000 0.505 58 G N 0.864 109.681 108.800 0.028 0.000 2.184 58 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 58 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 58 G C 0.358 175.268 174.900 0.018 0.000 0.995 58 G CA -0.595 44.516 45.100 0.018 0.000 0.651 58 G HN 0.087 nan 8.290 nan 0.000 0.511 59 R N 0.472 120.987 120.500 0.025 0.000 2.531 59 R HA 0.381 4.721 4.340 -0.000 0.000 0.273 59 R C 0.394 176.704 176.300 0.017 0.000 1.070 59 R CA -0.506 55.608 56.100 0.023 0.000 1.112 59 R CB 0.352 30.672 30.300 0.034 0.000 1.049 59 R HN 0.200 nan 8.270 nan 0.000 0.508 60 Q N 1.459 121.267 119.800 0.013 0.000 2.945 60 Q HA 0.117 4.457 4.340 -0.000 0.000 0.323 60 Q C -0.504 175.500 176.000 0.007 0.000 1.188 60 Q CA -0.040 55.767 55.803 0.008 0.000 0.929 60 Q CB 0.151 28.893 28.738 0.007 0.000 1.531 60 Q HN 0.195 nan 8.270 nan 0.000 0.444 61 V N 0.607 120.523 119.914 0.004 0.000 2.547 61 V HA 0.291 4.410 4.120 -0.000 0.000 0.299 61 V C -0.372 175.710 176.094 -0.021 0.000 1.040 61 V CA -0.625 61.673 62.300 -0.003 0.000 0.913 61 V CB 2.088 33.913 31.823 0.003 0.000 0.992 61 V HN 0.316 nan 8.190 nan 0.000 0.449 62 E N 6.156 126.342 120.200 -0.024 0.000 2.133 62 E HA 0.316 4.666 4.350 -0.000 0.000 0.274 62 E C -0.872 175.695 176.600 -0.055 0.000 0.930 62 E CA -0.670 55.710 56.400 -0.032 0.000 0.770 62 E CB 1.287 30.976 29.700 -0.020 0.000 1.104 62 E HN 0.617 nan 8.360 nan 0.000 0.403 63 M N 3.444 122.998 119.600 -0.075 0.000 2.185 63 M HA 0.098 4.578 4.480 -0.000 0.000 0.357 63 M C 0.600 176.848 176.300 -0.087 0.000 1.260 63 M CA -0.001 55.225 55.300 -0.123 0.000 1.124 63 M CB 0.990 33.505 32.600 -0.141 0.000 1.600 63 M HN 0.567 nan 8.290 nan 0.000 0.467 64 T N -0.992 113.506 114.554 -0.093 0.000 2.852 64 T HA 0.240 4.590 4.350 -0.000 0.000 0.281 64 T C 0.967 175.633 174.700 -0.056 0.000 0.993 64 T CA -0.665 61.401 62.100 -0.056 0.000 0.933 64 T CB 1.375 70.216 68.868 -0.046 0.000 1.187 64 T HN 0.735 nan 8.240 nan 0.000 0.559 65 E N -0.128 120.050 120.200 -0.036 0.000 2.072 65 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 65 E C 2.003 178.519 176.600 -0.141 0.000 0.985 65 E CA 1.043 57.420 56.400 -0.038 0.000 0.801 65 E CB -0.087 29.588 29.700 -0.042 0.000 0.750 65 E HN 0.835 nan 8.360 nan 0.000 0.452 66 E N 0.365 120.490 120.200 -0.126 0.000 2.097 66 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 66 E C 1.435 177.969 176.600 -0.112 0.000 1.000 66 E CA 1.634 57.961 56.400 -0.121 0.000 0.804 66 E CB 0.048 29.711 29.700 -0.062 0.000 0.740 66 E HN 0.283 nan 8.360 nan 0.000 0.454 67 D N 0.360 120.671 120.400 -0.148 0.000 2.117 67 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 67 D C 1.799 177.912 176.300 -0.311 0.000 0.982 67 D CA 0.982 54.787 54.000 -0.324 0.000 0.828 67 D CB -0.229 40.210 40.800 -0.601 0.000 0.967 67 D HN 0.379 nan 8.370 nan 0.000 0.464 68 E N 0.506 120.617 120.200 -0.148 0.000 2.047 68 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 68 E C 2.378 179.053 176.600 0.125 0.000 0.987 68 E CA 0.618 57.039 56.400 0.035 0.000 0.799 68 E CB 0.044 29.887 29.700 0.239 0.000 0.752 68 E HN 0.054 nan 8.360 nan 0.000 0.449 69 V N 1.478 121.369 119.914 -0.038 0.000 2.287 69 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 69 V C 2.385 178.470 176.094 -0.015 0.000 1.053 69 V CA 1.970 64.196 62.300 -0.122 0.000 1.027 69 V CB -0.522 31.040 31.823 -0.435 0.000 0.646 69 V HN 0.126 nan 8.190 nan 0.000 0.447 70 R N 0.502 120.995 120.500 -0.012 0.000 2.081 70 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 70 R C 2.412 178.759 176.300 0.079 0.000 1.131 70 R CA 1.798 57.920 56.100 0.037 0.000 0.960 70 R CB -0.722 29.655 30.300 0.130 0.000 0.856 70 R HN 0.481 nan 8.270 nan 0.000 0.436 71 R N -0.015 120.561 120.500 0.126 0.000 2.081 71 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 71 R C 0.999 177.328 176.300 0.047 0.000 1.131 71 R CA 2.038 58.224 56.100 0.143 0.000 0.960 71 R CB -0.258 30.143 30.300 0.168 0.000 0.856 71 R HN 0.235 nan 8.270 nan 0.000 0.436 72 D N -0.265 120.172 120.400 0.061 0.000 2.144 72 D HA -0.062 4.577 4.640 -0.000 0.000 0.200 72 D C 1.881 178.189 176.300 0.014 0.000 0.978 72 D CA 1.313 55.318 54.000 0.009 0.000 0.833 72 D CB -0.119 40.788 40.800 0.178 0.000 0.961 72 D HN 0.161 nan 8.370 nan 0.000 0.470 73 S N 0.215 115.973 115.700 0.095 0.000 2.428 73 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 73 S C 2.135 176.683 174.600 -0.087 0.000 1.014 73 S CA 0.226 58.479 58.200 0.088 0.000 0.957 73 S CB 0.062 63.234 63.200 -0.047 0.000 0.784 73 S HN 0.264 nan 8.310 nan 0.000 0.499 74 I N 1.658 122.152 120.570 -0.126 0.000 2.439 74 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 74 I C 2.650 178.683 176.117 -0.141 0.000 1.139 74 I CA 0.908 62.125 61.300 -0.138 0.000 1.438 74 I CB -0.406 37.582 38.000 -0.021 0.000 1.085 74 I HN 0.276 nan 8.210 nan 0.000 0.427 75 A N 0.336 123.057 122.820 -0.165 0.000 1.898 75 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 75 A C 2.011 179.405 177.584 -0.316 0.000 1.181 75 A CA 1.058 52.941 52.037 -0.257 0.000 0.620 75 A CB -1.005 17.784 19.000 -0.352 0.000 0.819 75 A HN 0.502 nan 8.150 nan 0.000 0.442 76 W N -0.624 120.609 121.300 -0.112 0.000 2.335 76 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 76 W C 2.053 178.443 176.519 -0.216 0.000 1.213 76 W CA 0.844 58.110 57.345 -0.132 0.000 1.274 76 W CB -0.402 28.985 29.460 -0.121 0.000 1.148 76 W HN 0.345 nan 8.180 nan 0.000 0.498 77 L N 0.333 121.488 121.223 -0.113 0.000 1.989 77 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 77 L C 2.189 178.695 176.870 -0.608 0.000 1.071 77 L CA 1.875 56.437 54.840 -0.464 0.000 0.749 77 L CB -1.237 40.463 42.059 -0.598 0.000 0.890 77 L HN 0.023 nan 8.230 nan 0.000 0.431 78 L N -0.849 120.154 121.223 -0.366 0.000 2.079 78 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 78 L C 2.555 179.416 176.870 -0.015 0.000 1.081 78 L CA 1.649 56.420 54.840 -0.116 0.000 0.752 78 L CB -0.580 41.447 42.059 -0.053 0.000 0.896 78 L HN 0.438 nan 8.230 nan 0.000 0.433 79 E N 0.215 120.391 120.200 -0.040 0.000 2.051 79 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 79 E C 1.717 178.370 176.600 0.088 0.000 0.991 79 E CA 1.470 57.893 56.400 0.037 0.000 0.799 79 E CB 0.119 29.860 29.700 0.069 0.000 0.748 79 E HN 0.411 nan 8.360 nan 0.000 0.449 80 D N -0.198 120.238 120.400 0.060 0.000 2.149 80 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 80 D C 1.363 177.785 176.300 0.203 0.000 0.990 80 D CA 0.796 54.845 54.000 0.081 0.000 0.839 80 D CB -0.281 40.520 40.800 0.001 0.000 0.948 80 D HN 0.430 nan 8.370 nan 0.000 0.460 81 W N 0.335 121.662 121.300 0.045 0.000 2.937 81 W HA 0.259 4.919 4.660 0.001 0.000 0.245 81 W C 1.499 178.027 176.519 0.015 0.000 1.306 81 W CA 0.870 58.231 57.345 0.027 0.000 1.470 81 W CB -0.680 28.794 29.460 0.023 0.000 1.132 81 W HN 0.109 nan 8.180 nan 0.000 0.675 82 G N 0.310 109.244 108.800 0.224 0.000 2.143 82 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 82 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 82 G C 0.852 175.815 174.900 0.104 0.000 0.991 82 G CA 0.348 45.525 45.100 0.129 0.000 0.689 82 G HN 0.319 nan 8.290 nan 0.000 0.522 83 L N -0.335 120.969 121.223 0.134 0.000 2.341 83 L HA 0.365 4.705 4.340 -0.000 0.000 0.214 83 L C 1.745 178.630 176.870 0.026 0.000 1.115 83 L CA 1.289 56.177 54.840 0.081 0.000 0.820 83 L CB -0.369 41.764 42.059 0.122 0.000 0.944 83 L HN 0.662 nan 8.230 nan 0.000 0.452 84 I N -4.607 115.975 120.570 0.019 0.000 3.354 84 I HA 0.499 4.669 4.170 -0.000 0.000 0.316 84 I C -1.202 174.909 176.117 -0.009 0.000 1.182 84 I CA -0.887 60.402 61.300 -0.017 0.000 0.942 84 I CB 2.638 40.607 38.000 -0.051 0.000 1.299 84 I HN -0.232 nan 8.210 nan 0.000 0.473 85 E N 1.893 122.077 120.200 -0.026 0.000 2.260 85 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 85 E C -1.299 175.260 176.600 -0.068 0.000 0.887 85 E CA -0.714 55.673 56.400 -0.022 0.000 0.777 85 E CB 2.923 32.623 29.700 -0.000 0.000 1.205 85 E HN 0.464 nan 8.360 nan 0.000 0.414 86 I N 2.594 123.086 120.570 -0.129 0.000 2.588 86 I HA 0.044 4.214 4.170 -0.000 0.000 0.283 86 I C 0.371 176.431 176.117 -0.096 0.000 1.119 86 I CA -0.388 60.802 61.300 -0.183 0.000 1.419 86 I CB 0.850 38.610 38.000 -0.399 0.000 1.394 86 I HN 0.172 nan 8.210 nan 0.000 0.562 87 V N 8.810 128.676 119.914 -0.079 0.000 2.521 87 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 87 V C -1.641 174.437 176.094 -0.026 0.000 1.034 87 V CA -1.227 61.047 62.300 -0.043 0.000 1.045 87 V CB 0.481 32.275 31.823 -0.047 0.000 0.974 87 V HN 0.637 nan 8.190 nan 0.000 0.480 88 P HA 0.151 nan 4.420 nan 0.000 0.267 88 P C 0.685 177.989 177.300 0.006 0.000 1.200 88 P CA 0.900 64.007 63.100 0.012 0.000 0.772 88 P CB 0.672 32.384 31.700 0.019 0.000 0.855 89 G N 0.897 109.704 108.800 0.011 0.000 2.131 89 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.223 89 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.223 89 G C -0.236 174.664 174.900 -0.000 0.000 0.990 89 G CA -0.375 44.728 45.100 0.005 0.000 0.671 89 G HN 0.632 nan 8.290 nan 0.000 0.521 90 Q N -0.453 119.346 119.800 -0.002 0.000 2.353 90 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 90 Q C 0.002 175.993 176.000 -0.015 0.000 1.045 90 Q CA -0.949 54.846 55.803 -0.014 0.000 0.811 90 Q CB 1.886 30.609 28.738 -0.025 0.000 1.305 90 Q HN 0.316 nan 8.270 nan 0.000 0.447 91 R N 1.513 121.990 120.500 -0.039 0.000 2.296 91 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 91 R C -0.245 175.997 176.300 -0.098 0.000 1.067 91 R CA 0.268 56.327 56.100 -0.068 0.000 0.946 91 R CB 0.399 30.635 30.300 -0.107 0.000 0.991 91 R HN 0.633 nan 8.270 nan 0.000 0.448 92 T N -0.436 114.088 114.554 -0.050 0.000 2.906 92 T HA 0.462 4.811 4.350 -0.000 0.000 0.295 92 T C -0.163 174.541 174.700 0.006 0.000 1.061 92 T CA -0.848 61.242 62.100 -0.018 0.000 1.000 92 T CB 0.976 69.919 68.868 0.125 0.000 1.103 92 T HN 0.115 nan 8.240 nan 0.000 0.486 93 F N 1.372 121.410 119.950 0.147 0.000 2.440 93 F HA 0.442 4.969 4.527 -0.000 0.000 0.323 93 F C 1.297 177.230 175.800 0.223 0.000 1.192 93 F CA -1.017 57.062 58.000 0.133 0.000 1.252 93 F CB 0.302 39.351 39.000 0.081 0.000 1.214 93 F HN 0.435 nan 8.300 nan 0.000 0.578 94 M N 1.077 120.864 119.600 0.312 0.000 2.202 94 M HA 0.169 4.649 4.480 -0.000 0.000 0.316 94 M C 0.089 176.420 176.300 0.051 0.000 1.138 94 M CA -0.339 54.982 55.300 0.035 0.000 1.151 94 M CB 0.427 33.010 32.600 -0.030 0.000 1.422 94 M HN 0.402 nan 8.290 nan 0.000 0.471 95 K N 1.672 121.971 120.400 -0.169 0.000 2.339 95 K HA 0.083 4.403 4.320 -0.000 0.000 0.286 95 K C -1.353 175.202 176.600 -0.075 0.000 1.050 95 K CA 0.114 56.378 56.287 -0.037 0.000 0.956 95 K CB 0.408 32.830 32.500 -0.130 0.000 0.990 95 K HN 0.594 nan 8.250 nan 0.000 0.475 96 D N 5.037 125.396 120.400 -0.068 0.000 2.318 96 D HA 0.129 4.769 4.640 -0.000 0.000 0.233 96 D C -1.196 175.032 176.300 -0.120 0.000 1.348 96 D CA -0.397 53.548 54.000 -0.091 0.000 0.983 96 D CB 0.563 41.315 40.800 -0.080 0.000 1.416 96 D HN 0.454 nan 8.370 nan 0.000 0.558 97 L N 3.997 125.128 121.223 -0.153 0.000 2.598 97 L HA 0.292 4.632 4.340 -0.000 0.000 0.241 97 L C 1.304 178.143 176.870 -0.051 0.000 1.244 97 L CA -0.209 54.506 54.840 -0.208 0.000 1.198 97 L CB 0.058 41.864 42.059 -0.422 0.000 1.448 97 L HN 0.382 nan 8.230 nan 0.000 0.406 98 T N -1.543 112.994 114.554 -0.027 0.000 2.688 98 T HA -0.059 4.291 4.350 -0.000 0.000 0.237 98 T C 1.551 176.285 174.700 0.056 0.000 1.120 98 T CA 0.473 62.578 62.100 0.009 0.000 1.469 98 T CB -0.039 68.825 68.868 -0.008 0.000 1.032 98 T HN 0.422 nan 8.240 nan 0.000 0.405 99 N N 2.145 120.876 118.700 0.052 0.000 2.013 99 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 99 N C 0.770 176.341 175.510 0.100 0.000 1.084 99 N CA 1.214 54.304 53.050 0.066 0.000 0.904 99 N CB -0.650 37.871 38.487 0.056 0.000 1.065 99 N HN 0.355 nan 8.380 nan 0.000 0.492 100 N N -0.577 118.199 118.700 0.127 0.000 2.392 100 N HA 0.368 5.108 4.740 -0.000 0.000 0.283 100 N C -1.902 173.738 175.510 0.216 0.000 1.003 100 N CA -0.375 52.758 53.050 0.138 0.000 0.892 100 N CB 0.896 39.451 38.487 0.114 0.000 1.193 100 N HN 0.148 nan 8.380 nan 0.000 0.487 101 F N 2.622 122.598 119.950 0.042 0.000 2.596 101 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 101 F C -1.219 174.593 175.800 0.021 0.000 1.116 101 F CA -0.692 57.328 58.000 0.033 0.000 0.957 101 F CB 1.467 40.481 39.000 0.024 0.000 1.250 101 F HN 0.449 nan 8.300 nan 0.000 0.444 102 R N 3.748 123.666 120.500 -0.970 0.000 2.626 102 R HA 0.802 5.142 4.340 -0.000 0.000 0.274 102 R C -2.348 173.503 176.300 -0.748 0.000 1.031 102 R CA -0.611 55.130 56.100 -0.599 0.000 0.898 102 R CB 2.034 32.119 30.300 -0.357 0.000 1.222 102 R HN 0.475 nan 8.270 nan 0.000 0.455 103 V N 5.746 125.425 119.914 -0.392 0.000 2.513 103 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 103 V C -0.150 175.780 176.094 -0.274 0.000 1.035 103 V CA -0.664 61.501 62.300 -0.225 0.000 0.889 103 V CB 1.506 33.384 31.823 0.092 0.000 0.988 103 V HN 0.750 nan 8.190 nan 0.000 0.440 104 I N 1.769 122.134 120.570 -0.342 0.000 2.646 104 I HA 0.793 4.963 4.170 -0.000 0.000 0.299 104 I C 0.459 176.417 176.117 -0.266 0.000 1.036 104 I CA -0.473 60.571 61.300 -0.427 0.000 1.074 104 I CB 2.117 39.603 38.000 -0.856 0.000 1.258 104 I HN 0.611 nan 8.210 nan 0.000 0.430 105 S N 3.755 119.335 115.700 -0.200 0.000 2.596 105 S HA 0.193 4.663 4.470 -0.000 0.000 0.260 105 S C 0.745 175.293 174.600 -0.087 0.000 1.336 105 S CA -0.163 57.971 58.200 -0.110 0.000 0.993 105 S CB 0.449 63.606 63.200 -0.073 0.000 0.923 105 S HN 0.725 nan 8.310 nan 0.000 0.567 106 F N 2.056 121.920 119.950 -0.144 0.000 2.186 106 F HA -0.025 4.502 4.527 -0.001 0.000 0.299 106 F C 2.417 178.141 175.800 -0.127 0.000 1.090 106 F CA 1.966 59.895 58.000 -0.118 0.000 1.307 106 F CB -0.263 38.683 39.000 -0.089 0.000 1.019 106 F HN 0.811 nan 8.300 nan 0.000 0.489 107 K N -0.331 120.079 120.400 0.016 0.000 2.167 107 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 107 K C 1.965 178.313 176.600 -0.420 0.000 1.052 107 K CA 1.349 57.580 56.287 -0.093 0.000 0.956 107 K CB -0.722 31.789 32.500 0.019 0.000 0.735 107 K HN 0.384 nan 8.250 nan 0.000 0.451 108 Q N 2.044 121.652 119.800 -0.319 0.000 2.389 108 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 108 Q C 1.775 177.606 176.000 -0.281 0.000 0.944 108 Q CA 0.728 56.353 55.803 -0.296 0.000 0.908 108 Q CB 0.158 28.837 28.738 -0.099 0.000 1.002 108 Q HN 0.531 nan 8.270 nan 0.000 0.493 109 K N -0.013 120.182 120.400 -0.342 0.000 2.209 109 K HA -0.186 4.133 4.320 -0.000 0.000 0.204 109 K C 1.558 178.155 176.600 -0.005 0.000 1.048 109 K CA 1.718 57.896 56.287 -0.181 0.000 0.940 109 K CB -0.784 31.531 32.500 -0.307 0.000 0.729 109 K HN 0.455 nan 8.250 nan 0.000 0.451 110 H N 0.215 119.275 119.070 -0.017 0.000 2.568 110 H HA 0.018 4.574 4.556 -0.000 0.000 0.281 110 H C 0.340 175.677 175.328 0.016 0.000 1.028 110 H CA 0.886 56.925 56.048 -0.015 0.000 1.199 110 H CB -0.041 29.694 29.762 -0.045 0.000 1.352 110 H HN 0.497 nan 8.280 nan 0.000 0.605 111 E N -0.225 120.122 120.200 0.244 0.000 2.489 111 E HA 0.092 4.442 4.350 -0.000 0.000 0.204 111 E C -0.613 175.839 176.600 -0.246 0.000 1.006 111 E CA -0.242 56.181 56.400 0.038 0.000 0.936 111 E CB 0.367 30.055 29.700 -0.021 0.000 1.002 111 E HN 0.383 nan 8.360 nan 0.000 0.488 112 W N 1.457 122.714 121.300 -0.071 0.000 2.496 112 W HA 0.374 5.033 4.660 -0.001 0.000 0.327 112 W C -0.244 176.215 176.519 -0.102 0.000 1.086 112 W CA -0.938 56.346 57.345 -0.101 0.000 1.222 112 W CB 0.898 30.281 29.460 -0.128 0.000 1.304 112 W HN -0.378 nan 8.180 nan 0.000 0.547 113 K N 3.363 123.783 120.400 0.033 0.000 2.273 113 K HA 0.322 4.642 4.320 -0.000 0.000 0.287 113 K C -0.495 176.104 176.600 -0.002 0.000 1.089 113 K CA -0.036 56.242 56.287 -0.014 0.000 0.909 113 K CB 0.024 32.478 32.500 -0.076 0.000 1.123 113 K HN 0.303 nan 8.250 nan 0.000 0.473 114 L N 3.187 124.414 121.223 0.006 0.000 2.319 114 L HA 0.360 4.700 4.340 -0.000 0.000 0.280 114 L C -0.404 176.443 176.870 -0.038 0.000 1.099 114 L CA -0.828 53.998 54.840 -0.024 0.000 0.828 114 L CB 0.763 42.808 42.059 -0.024 0.000 1.150 114 L HN 0.216 nan 8.230 nan 0.000 0.442 115 V N 4.962 124.843 119.914 -0.055 0.000 2.488 115 V HA 0.282 4.402 4.120 -0.000 0.000 0.293 115 V C -2.328 173.805 176.094 0.065 0.000 1.027 115 V CA -1.554 60.748 62.300 0.003 0.000 0.862 115 V CB 2.058 33.877 31.823 -0.006 0.000 1.008 115 V HN 0.583 nan 8.190 nan 0.000 0.428 116 P HA 0.230 nan 4.420 nan 0.000 0.271 116 P C 0.698 178.001 177.300 0.004 0.000 1.233 116 P CA -0.256 62.887 63.100 0.071 0.000 0.764 116 P CB 0.647 32.460 31.700 0.187 0.000 0.825 117 K N 2.335 122.620 120.400 -0.192 0.000 2.209 117 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 117 K C 1.555 177.845 176.600 -0.517 0.000 1.048 117 K CA 1.437 57.381 56.287 -0.573 0.000 0.940 117 K CB -0.579 31.130 32.500 -1.319 0.000 0.729 117 K HN 0.503 nan 8.250 nan 0.000 0.451 118 Y N 2.566 122.693 120.300 -0.289 0.000 2.114 118 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 118 Y C 2.331 178.248 175.900 0.027 0.000 1.165 118 Y CA 2.316 60.437 58.100 0.035 0.000 1.148 118 Y CB -0.595 37.925 38.460 0.100 0.000 0.972 118 Y HN 0.174 nan 8.280 nan 0.000 0.504 119 T N -1.518 112.993 114.554 -0.071 0.000 3.067 119 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 119 T C 0.963 175.606 174.700 -0.095 0.000 1.105 119 T CA 0.040 62.048 62.100 -0.153 0.000 1.104 119 T CB -0.794 68.054 68.868 -0.035 0.000 0.925 119 T HN 0.203 nan 8.240 nan 0.000 0.498 120 I N 3.097 123.630 120.570 -0.062 0.000 3.045 120 I HA 0.034 4.204 4.170 -0.000 0.000 0.306 120 I C 1.094 177.188 176.117 -0.039 0.000 1.232 120 I CA 0.239 61.515 61.300 -0.040 0.000 1.415 120 I CB -0.117 37.849 38.000 -0.058 0.000 1.364 120 I HN 0.311 nan 8.210 nan 0.000 0.538 121 G N 6.445 115.229 108.800 -0.026 0.000 2.338 121 G HA2 0.240 4.199 3.960 -0.000 0.000 0.295 121 G HA3 0.240 4.199 3.960 -0.000 0.000 0.295 121 G C -0.032 174.862 174.900 -0.009 0.000 1.132 121 G CA -0.060 45.027 45.100 -0.022 0.000 0.922 121 G HN 0.907 nan 8.290 nan 0.000 0.427 122 N N 0.000 118.697 118.700 -0.005 0.000 1.763 122 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 122 N CA 0.000 53.052 53.050 0.003 0.000 0.885 122 N CB 0.000 38.488 38.487 0.002 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667