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 3pn9_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXSKLQQI LTYLESEKLD VAVVSDPVTI NYLTGFYSDP HERQXFLFVL DATA SEQUENCE ADQEPLLFVP ALEVERASST VSFPVVGYVD SENPWQKIKH ALPQLDFKRV DATA SEQUENCE AVEFDNLILT KYHGLKTVFE TAEFDNLTPR IQRXRLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.009 0.000 1.055 -2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 -1 N N 0.830 119.536 118.700 0.009 0.000 2.314 -1 N HA 0.305 5.043 4.740 -0.003 0.000 0.200 -1 N C 0.460 175.977 175.510 0.011 0.000 1.135 -1 N CA 0.324 53.380 53.050 0.010 0.000 0.835 -1 N CB -0.051 38.442 38.487 0.010 0.000 0.989 -1 N HN 0.920 nan 8.380 nan 0.000 0.478 3 K N -0.033 120.334 120.400 -0.056 0.000 2.097 3 K HA -0.020 4.298 4.320 -0.003 0.000 0.206 3 K C 1.959 178.541 176.600 -0.030 0.000 1.049 3 K CA 1.599 57.842 56.287 -0.075 0.000 0.933 3 K CB -0.432 31.943 32.500 -0.209 0.000 0.717 3 K HN 0.486 nan 8.250 nan 0.000 0.442 4 L N 1.326 122.540 121.223 -0.015 0.000 2.056 4 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 4 L C 2.304 179.179 176.870 0.009 0.000 1.078 4 L CA 1.742 56.581 54.840 -0.001 0.000 0.749 4 L CB -0.594 41.473 42.059 0.013 0.000 0.901 4 L HN 0.170 nan 8.230 nan 0.000 0.433 5 Q N -1.028 118.780 119.800 0.015 0.000 2.167 5 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 5 Q C 2.227 178.246 176.000 0.032 0.000 0.970 5 Q CA 1.635 57.452 55.803 0.022 0.000 0.855 5 Q CB -0.077 28.675 28.738 0.022 0.000 0.911 5 Q HN 0.703 nan 8.270 nan 0.000 0.438 6 Q N -0.038 119.778 119.800 0.027 0.000 2.084 6 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 6 Q C 2.061 178.101 176.000 0.067 0.000 0.978 6 Q CA 1.315 57.142 55.803 0.040 0.000 0.844 6 Q CB 0.000 28.751 28.738 0.021 0.000 0.898 6 Q HN 0.483 nan 8.270 nan 0.000 0.426 7 I N 0.541 121.143 120.570 0.052 0.000 2.315 7 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 7 I C 2.073 178.268 176.117 0.130 0.000 1.117 7 I CA 0.867 62.225 61.300 0.097 0.000 1.404 7 I CB -0.184 37.850 38.000 0.057 0.000 1.071 7 I HN 0.207 nan 8.210 nan 0.000 0.419 8 L N -0.004 121.262 121.223 0.071 0.000 2.042 8 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 8 L C 2.598 179.506 176.870 0.063 0.000 1.076 8 L CA 1.587 56.460 54.840 0.056 0.000 0.749 8 L CB -1.081 40.996 42.059 0.030 0.000 0.893 8 L HN 0.247 nan 8.230 nan 0.000 0.432 9 T N -1.355 113.244 114.554 0.075 0.000 2.746 9 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 9 T C 1.710 176.466 174.700 0.092 0.000 1.039 9 T CA 1.446 63.586 62.100 0.068 0.000 1.142 9 T CB -0.372 68.536 68.868 0.067 0.000 0.866 9 T HN 0.335 nan 8.240 nan 0.000 0.444 10 Y N 1.827 122.125 120.300 -0.003 0.000 2.224 10 Y HA -0.036 4.513 4.550 -0.003 0.000 0.289 10 Y C 1.922 177.815 175.900 -0.012 0.000 1.146 10 Y CA 0.931 59.028 58.100 -0.007 0.000 1.182 10 Y CB -0.542 37.916 38.460 -0.003 0.000 0.983 10 Y HN 0.133 nan 8.280 nan 0.000 0.524 11 L N 0.163 121.382 121.223 -0.006 0.000 2.046 11 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 11 L C 2.570 179.362 176.870 -0.131 0.000 1.077 11 L CA 2.045 56.825 54.840 -0.100 0.000 0.747 11 L CB -0.674 41.385 42.059 -0.000 0.000 0.896 11 L HN 0.310 nan 8.230 nan 0.000 0.432 12 E N 0.419 120.576 120.200 -0.072 0.000 2.072 12 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 12 E C 2.209 178.749 176.600 -0.099 0.000 0.985 12 E CA 1.619 57.977 56.400 -0.069 0.000 0.801 12 E CB 0.084 29.764 29.700 -0.034 0.000 0.750 12 E HN 0.505 nan 8.360 nan 0.000 0.452 13 S N -0.002 115.629 115.700 -0.114 0.000 2.461 13 S HA -0.008 4.460 4.470 -0.003 0.000 0.228 13 S C 1.457 175.951 174.600 -0.177 0.000 1.005 13 S CA 0.449 58.583 58.200 -0.109 0.000 0.942 13 S CB 0.097 63.257 63.200 -0.067 0.000 0.776 13 S HN 0.218 nan 8.310 nan 0.000 0.514 14 E N 1.267 121.279 120.200 -0.313 0.000 2.479 14 E HA 0.162 4.510 4.350 -0.003 0.000 0.193 14 E C -0.362 176.109 176.600 -0.215 0.000 1.049 14 E CA -0.056 56.148 56.400 -0.326 0.000 0.870 14 E CB -0.124 29.230 29.700 -0.578 0.000 0.944 14 E HN 0.570 nan 8.360 nan 0.000 0.492 15 K N 0.591 120.891 120.400 -0.168 0.000 3.150 15 K HA -0.174 4.145 4.320 -0.003 0.000 0.267 15 K C -0.411 176.117 176.600 -0.119 0.000 1.028 15 K CA 0.229 56.445 56.287 -0.118 0.000 0.753 15 K CB -1.644 30.802 32.500 -0.091 0.000 1.288 15 K HN 0.134 nan 8.250 nan 0.000 0.473 16 L N 0.239 121.379 121.223 -0.137 0.000 2.334 16 L HA 0.214 4.552 4.340 -0.003 0.000 0.275 16 L C 1.347 178.173 176.870 -0.072 0.000 1.036 16 L CA -0.616 54.155 54.840 -0.116 0.000 0.807 16 L CB 1.080 43.059 42.059 -0.133 0.000 1.231 16 L HN 0.118 nan 8.230 nan 0.000 0.438 17 D N 0.819 121.190 120.400 -0.050 0.000 2.271 17 D HA 0.066 4.704 4.640 -0.003 0.000 0.206 17 D C 0.049 176.406 176.300 0.095 0.000 0.967 17 D CA 0.975 54.985 54.000 0.017 0.000 0.867 17 D CB 1.303 42.133 40.800 0.050 0.000 0.960 17 D HN 0.174 nan 8.370 nan 0.000 0.509 18 V N -0.430 119.492 119.914 0.012 0.000 3.167 18 V HA 0.596 4.714 4.120 -0.003 0.000 0.293 18 V C -1.940 174.134 176.094 -0.033 0.000 1.379 18 V CA -0.820 61.493 62.300 0.021 0.000 1.019 18 V CB 2.105 33.934 31.823 0.009 0.000 1.115 18 V HN 0.041 nan 8.190 nan 0.000 0.442 19 A N 4.424 127.267 122.820 0.038 0.000 2.330 19 A HA 0.879 5.197 4.320 -0.003 0.000 0.327 19 A C -1.101 176.510 177.584 0.045 0.000 1.155 19 A CA -0.547 51.518 52.037 0.046 0.000 0.803 19 A CB 1.769 20.822 19.000 0.088 0.000 1.208 19 A HN 1.281 nan 8.150 nan 0.000 0.477 20 V N 3.218 123.151 119.914 0.032 0.000 2.378 20 V HA 0.373 4.491 4.120 -0.003 0.000 0.288 20 V C -0.367 175.755 176.094 0.046 0.000 1.016 20 V CA -0.503 61.775 62.300 -0.038 0.000 0.840 20 V CB 1.321 33.144 31.823 -0.000 0.000 0.994 20 V HN 0.623 nan 8.190 nan 0.000 0.431 21 V N 4.575 124.505 119.914 0.026 0.000 2.370 21 V HA 0.363 4.481 4.120 -0.003 0.000 0.279 21 V C 0.926 177.119 176.094 0.166 0.000 1.029 21 V CA 0.328 62.688 62.300 0.101 0.000 0.870 21 V CB 1.521 33.393 31.823 0.082 0.000 0.984 21 V HN 1.024 nan 8.190 nan 0.000 0.451 22 S N 1.365 117.180 115.700 0.191 0.000 2.549 22 S HA 0.130 4.598 4.470 -0.003 0.000 0.225 22 S C 0.411 175.034 174.600 0.040 0.000 1.039 22 S CA -0.216 58.079 58.200 0.157 0.000 0.942 22 S CB 0.245 63.635 63.200 0.318 0.000 0.881 22 S HN 0.670 nan 8.310 nan 0.000 0.503 23 D N 3.041 123.484 120.400 0.071 0.000 2.316 23 D HA 0.372 5.010 4.640 -0.003 0.000 0.245 23 D C -1.963 174.367 176.300 0.049 0.000 1.171 23 D CA -2.197 51.834 54.000 0.051 0.000 0.856 23 D CB 1.746 42.585 40.800 0.065 0.000 1.090 23 D HN -0.043 nan 8.370 nan 0.000 0.476 24 P HA -0.148 nan 4.420 nan 0.000 0.218 24 P C 1.518 178.897 177.300 0.133 0.000 1.148 24 P CA 0.538 63.631 63.100 -0.012 0.000 0.822 24 P CB 0.437 32.061 31.700 -0.127 0.000 0.784 25 V N -0.640 119.372 119.914 0.165 0.000 2.343 25 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 25 V C 2.207 178.400 176.094 0.165 0.000 1.051 25 V CA 2.550 64.954 62.300 0.173 0.000 1.036 25 V CB -1.680 30.199 31.823 0.094 0.000 0.654 25 V HN 0.209 nan 8.190 nan 0.000 0.451 26 T N 0.058 114.695 114.554 0.138 0.000 2.812 26 T HA -0.031 4.317 4.350 -0.003 0.000 0.264 26 T C 1.856 176.691 174.700 0.226 0.000 1.042 26 T CA 1.400 63.610 62.100 0.182 0.000 1.140 26 T CB -0.219 68.727 68.868 0.130 0.000 0.870 26 T HN 0.319 nan 8.240 nan 0.000 0.445 27 I N 1.849 122.525 120.570 0.177 0.000 2.208 27 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 27 I C 2.622 178.872 176.117 0.221 0.000 1.097 27 I CA 1.205 62.620 61.300 0.191 0.000 1.363 27 I CB -0.382 37.721 38.000 0.172 0.000 1.051 27 I HN 0.224 nan 8.210 nan 0.000 0.413 28 N N 0.599 119.434 118.700 0.226 0.000 2.166 28 N HA -0.284 4.454 4.740 -0.003 0.000 0.186 28 N C 1.951 177.587 175.510 0.210 0.000 1.019 28 N CA 1.428 54.614 53.050 0.227 0.000 0.856 28 N CB -0.384 38.276 38.487 0.287 0.000 0.993 28 N HN 0.359 nan 8.380 nan 0.000 0.426 29 Y N 0.852 121.209 120.300 0.094 0.000 2.165 29 Y HA -0.107 4.441 4.550 -0.005 0.000 0.286 29 Y C 1.756 177.702 175.900 0.076 0.000 1.155 29 Y CA 1.665 59.804 58.100 0.065 0.000 1.164 29 Y CB -0.358 38.129 38.460 0.045 0.000 0.978 29 Y HN 0.136 nan 8.280 nan 0.000 0.513 30 L N -0.881 120.332 121.223 -0.016 0.000 2.270 30 L HA -0.031 4.307 4.340 -0.003 0.000 0.210 30 L C 1.973 178.855 176.870 0.019 0.000 1.104 30 L CA 1.569 56.355 54.840 -0.090 0.000 0.804 30 L CB -0.433 41.652 42.059 0.044 0.000 0.937 30 L HN 0.403 nan 8.230 nan 0.000 0.450 31 T N -6.145 108.476 114.554 0.113 0.000 3.009 31 T HA 0.279 4.627 4.350 -0.003 0.000 0.267 31 T C 1.389 176.178 174.700 0.147 0.000 0.942 31 T CA 0.472 62.681 62.100 0.180 0.000 0.883 31 T CB 0.981 70.029 68.868 0.301 0.000 1.192 31 T HN 0.269 nan 8.240 nan 0.000 0.524 32 G N 1.551 110.431 108.800 0.133 0.000 2.162 32 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 32 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 32 G C -0.197 174.811 174.900 0.180 0.000 0.976 32 G CA 0.214 45.387 45.100 0.122 0.000 0.655 32 G HN 0.728 nan 8.290 nan 0.000 0.533 33 F N 1.513 121.507 119.950 0.075 0.000 2.385 33 F HA 0.700 5.226 4.527 -0.001 0.000 0.360 33 F C -0.239 175.618 175.800 0.096 0.000 1.122 33 F CA -2.297 55.739 58.000 0.060 0.000 1.090 33 F CB 0.628 39.641 39.000 0.021 0.000 1.150 33 F HN 0.140 nan 8.300 nan 0.000 0.472 34 Y N 5.186 125.076 120.300 -0.683 0.000 2.341 34 Y HA 0.590 5.138 4.550 -0.004 0.000 0.337 34 Y C -0.770 174.622 175.900 -0.846 0.000 1.014 34 Y CA -0.552 57.215 58.100 -0.556 0.000 1.111 34 Y CB 1.362 39.651 38.460 -0.286 0.000 1.194 34 Y HN 0.585 nan 8.280 nan 0.000 0.462 35 S N 4.546 119.325 115.700 -1.535 0.000 2.543 35 S HA 0.243 4.711 4.470 -0.003 0.000 0.271 35 S C -2.154 171.879 174.600 -0.945 0.000 1.148 35 S CA -0.862 56.725 58.200 -1.023 0.000 0.914 35 S CB 0.984 63.864 63.200 -0.533 0.000 1.096 35 S HN 0.747 nan 8.310 nan 0.000 0.471 36 D N 4.169 124.187 120.400 -0.636 0.000 2.396 36 D HA 0.418 5.056 4.640 -0.003 0.000 0.225 36 D C -1.414 174.612 176.300 -0.457 0.000 1.121 36 D CA -2.018 51.678 54.000 -0.506 0.000 0.853 36 D CB 1.584 42.125 40.800 -0.432 0.000 1.043 36 D HN 0.348 nan 8.370 nan 0.000 0.500 37 P HA -0.008 nan 4.420 nan 0.000 0.249 37 P C 0.466 177.729 177.300 -0.061 0.000 1.229 37 P CA 0.152 63.158 63.100 -0.157 0.000 0.788 37 P CB 0.258 31.897 31.700 -0.102 0.000 1.072 38 H N 1.462 120.509 119.070 -0.038 0.000 1.452 38 H HA -0.214 4.339 4.556 -0.005 0.000 0.090 38 H C 1.367 176.696 175.328 0.002 0.000 0.837 38 H CA 2.327 58.367 56.048 -0.013 0.000 1.901 38 H CB -1.695 28.061 29.762 -0.011 0.000 2.257 38 H HN 0.303 nan 8.280 nan 0.000 0.961 39 E N 3.246 123.555 120.200 0.181 0.000 2.442 39 E HA 0.104 4.452 4.350 -0.003 0.000 0.195 39 E C 0.806 177.470 176.600 0.106 0.000 1.030 39 E CA 0.222 56.691 56.400 0.115 0.000 0.869 39 E CB 0.354 30.112 29.700 0.097 0.000 0.857 39 E HN 0.348 nan 8.360 nan 0.000 0.505 40 R N 1.255 121.813 120.500 0.098 0.000 2.577 40 R HA 0.194 4.532 4.340 -0.003 0.000 0.269 40 R C 0.737 177.101 176.300 0.107 0.000 1.084 40 R CA -0.483 55.700 56.100 0.139 0.000 1.163 40 R CB 0.636 30.982 30.300 0.076 0.000 1.100 40 R HN 0.029 nan 8.270 nan 0.000 0.547 44 L N 2.986 124.219 121.223 0.018 0.000 2.272 44 L HA 0.700 5.038 4.340 -0.003 0.000 0.289 44 L C -1.521 175.243 176.870 -0.177 0.000 1.032 44 L CA -0.192 54.670 54.840 0.037 0.000 0.810 44 L CB 0.396 42.520 42.059 0.108 0.000 1.205 44 L HN 0.394 nan 8.230 nan 0.000 0.422 45 F N 5.112 125.150 119.950 0.146 0.000 2.385 45 F HA 0.459 4.985 4.527 -0.003 0.000 0.360 45 F C -0.005 175.795 175.800 0.000 0.000 1.122 45 F CA -0.631 57.418 58.000 0.082 0.000 1.090 45 F CB 1.534 40.582 39.000 0.080 0.000 1.150 45 F HN 0.108 nan 8.300 nan 0.000 0.472 46 V N 5.938 125.924 119.914 0.120 0.000 2.333 46 V HA 0.305 4.423 4.120 -0.003 0.000 0.274 46 V C 0.184 176.328 176.094 0.084 0.000 1.028 46 V CA -0.640 61.680 62.300 0.034 0.000 0.851 46 V CB 0.827 32.655 31.823 0.009 0.000 1.000 46 V HN 0.574 nan 8.190 nan 0.000 0.456 47 L N 3.320 124.592 121.223 0.083 0.000 2.421 47 L HA 0.489 4.827 4.340 -0.003 0.000 0.263 47 L C 1.670 178.578 176.870 0.063 0.000 1.122 47 L CA -0.129 54.779 54.840 0.114 0.000 0.804 47 L CB 1.186 43.320 42.059 0.126 0.000 1.150 47 L HN 0.673 nan 8.230 nan 0.000 0.457 48 A N 0.433 123.288 122.820 0.057 0.000 1.929 48 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 48 A C 0.984 178.576 177.584 0.013 0.000 1.176 48 A CA 1.340 53.390 52.037 0.022 0.000 0.628 48 A CB -0.136 18.863 19.000 -0.002 0.000 0.816 48 A HN 0.819 nan 8.150 nan 0.000 0.444 49 D N -1.215 119.194 120.400 0.014 0.000 2.599 49 D HA 0.163 4.801 4.640 -0.003 0.000 0.249 49 D C 0.203 176.510 176.300 0.013 0.000 1.313 49 D CA 0.104 54.108 54.000 0.005 0.000 0.815 49 D CB 0.316 41.109 40.800 -0.011 0.000 1.077 49 D HN 0.824 nan 8.370 nan 0.000 0.492 50 Q N -1.203 118.610 119.800 0.023 0.000 2.707 50 Q HA 0.424 4.762 4.340 -0.003 0.000 0.307 50 Q C -0.733 175.280 176.000 0.022 0.000 0.934 50 Q CA -0.869 54.950 55.803 0.028 0.000 0.753 50 Q CB 1.609 30.369 28.738 0.037 0.000 1.478 50 Q HN -0.228 nan 8.270 nan 0.000 0.458 51 E N 0.903 121.122 120.200 0.031 0.000 2.422 51 E HA 0.174 4.523 4.350 -0.003 0.000 0.260 51 E C -2.095 174.470 176.600 -0.058 0.000 1.108 51 E CA -1.346 55.059 56.400 0.008 0.000 0.943 51 E CB 0.349 30.104 29.700 0.091 0.000 0.961 51 E HN 0.326 nan 8.360 nan 0.000 0.443 52 P HA 0.121 nan 4.420 nan 0.000 0.277 52 P C -1.103 176.119 177.300 -0.131 0.000 1.271 52 P CA -0.360 62.526 63.100 -0.357 0.000 0.795 52 P CB 0.476 31.595 31.700 -0.968 0.000 1.101 53 L N 0.859 122.135 121.223 0.088 0.000 2.381 53 L HA 0.564 4.902 4.340 -0.003 0.000 0.274 53 L C -1.565 175.568 176.870 0.439 0.000 0.988 53 L CA -0.827 54.202 54.840 0.314 0.000 0.824 53 L CB 1.365 43.596 42.059 0.287 0.000 1.263 53 L HN 0.067 nan 8.230 nan 0.000 0.410 54 L N 5.400 126.921 121.223 0.497 0.000 2.282 54 L HA 0.558 4.896 4.340 -0.003 0.000 0.288 54 L C -1.451 175.650 176.870 0.385 0.000 1.033 54 L CA 0.023 55.119 54.840 0.427 0.000 0.807 54 L CB 1.006 43.275 42.059 0.351 0.000 1.209 54 L HN 0.635 nan 8.230 nan 0.000 0.423 55 F N 6.787 126.912 119.950 0.291 0.000 2.444 55 F HA 0.713 5.239 4.527 -0.002 0.000 0.342 55 F C -0.568 175.345 175.800 0.188 0.000 1.121 55 F CA -0.410 57.754 58.000 0.273 0.000 0.997 55 F CB 1.394 40.672 39.000 0.462 0.000 1.130 55 F HN 0.450 nan 8.300 nan 0.000 0.454 56 V N 3.169 122.841 119.914 -0.405 0.000 3.159 56 V HA 0.725 4.843 4.120 -0.003 0.000 0.308 56 V C -2.975 172.941 176.094 -0.296 0.000 1.190 56 V CA -2.893 59.277 62.300 -0.217 0.000 1.037 56 V CB 1.634 33.375 31.823 -0.136 0.000 1.060 56 V HN 0.566 nan 8.190 nan 0.000 0.437 57 P HA 0.253 nan 4.420 nan 0.000 0.268 57 P C 0.776 177.889 177.300 -0.311 0.000 1.208 57 P CA 0.728 63.602 63.100 -0.377 0.000 0.777 57 P CB 0.749 32.293 31.700 -0.261 0.000 0.875 58 A N 2.564 125.168 122.820 -0.360 0.000 1.940 58 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 58 A C 1.968 179.460 177.584 -0.153 0.000 1.176 58 A CA 1.550 53.452 52.037 -0.224 0.000 0.631 58 A CB -1.481 17.396 19.000 -0.205 0.000 0.814 58 A HN 0.558 nan 8.150 nan 0.000 0.446 59 L N -0.662 120.475 121.223 -0.144 0.000 2.362 59 L HA -0.089 4.249 4.340 -0.003 0.000 0.219 59 L C 1.789 178.631 176.870 -0.047 0.000 1.134 59 L CA 0.735 55.525 54.840 -0.084 0.000 0.807 59 L CB -0.171 41.844 42.059 -0.072 0.000 0.927 59 L HN 0.325 nan 8.230 nan 0.000 0.447 60 E N -0.971 119.199 120.200 -0.050 0.000 2.472 60 E HA 0.007 4.355 4.350 -0.003 0.000 0.196 60 E C 2.155 178.722 176.600 -0.056 0.000 1.033 60 E CA 0.221 56.636 56.400 0.025 0.000 0.886 60 E CB 0.370 30.137 29.700 0.112 0.000 0.944 60 E HN 0.202 nan 8.360 nan 0.000 0.492 61 V N 1.331 121.183 119.914 -0.103 0.000 2.332 61 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 61 V C 2.434 178.458 176.094 -0.117 0.000 1.055 61 V CA 2.126 64.345 62.300 -0.135 0.000 1.038 61 V CB -0.254 31.503 31.823 -0.110 0.000 0.651 61 V HN 0.295 nan 8.190 nan 0.000 0.450 62 E N -0.046 120.112 120.200 -0.070 0.000 2.051 62 E HA -0.269 4.079 4.350 -0.003 0.000 0.192 62 E C 2.466 179.041 176.600 -0.042 0.000 0.991 62 E CA 1.485 57.855 56.400 -0.051 0.000 0.799 62 E CB -0.102 29.582 29.700 -0.027 0.000 0.748 62 E HN 0.467 nan 8.360 nan 0.000 0.449 63 R N -0.064 120.437 120.500 0.003 0.000 2.075 63 R HA -0.092 4.246 4.340 -0.003 0.000 0.232 63 R C 2.210 178.514 176.300 0.007 0.000 1.126 63 R CA 1.234 57.383 56.100 0.082 0.000 0.963 63 R CB -0.235 30.189 30.300 0.207 0.000 0.858 63 R HN 0.182 nan 8.270 nan 0.000 0.435 64 A N 0.123 122.780 122.820 -0.270 0.000 1.877 64 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 64 A C 2.155 179.494 177.584 -0.408 0.000 1.186 64 A CA 1.922 53.482 52.037 -0.795 0.000 0.620 64 A CB -0.581 17.738 19.000 -1.133 0.000 0.822 64 A HN 0.424 nan 8.150 nan 0.000 0.443 65 S N 0.375 115.919 115.700 -0.261 0.000 2.419 65 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 65 S C 2.104 176.614 174.600 -0.150 0.000 1.016 65 S CA 1.527 59.611 58.200 -0.193 0.000 0.974 65 S CB -0.317 62.809 63.200 -0.123 0.000 0.786 65 S HN 0.880 nan 8.310 nan 0.000 0.492 66 S N 0.441 116.078 115.700 -0.105 0.000 2.528 66 S HA 0.053 4.521 4.470 -0.003 0.000 0.219 66 S C 1.497 176.061 174.600 -0.059 0.000 0.985 66 S CA 0.507 58.668 58.200 -0.065 0.000 0.914 66 S CB -0.355 62.828 63.200 -0.029 0.000 0.776 66 S HN 0.387 nan 8.310 nan 0.000 0.526 67 T N 2.030 116.540 114.554 -0.073 0.000 2.976 67 T HA 0.242 4.590 4.350 -0.003 0.000 0.257 67 T C 0.797 175.421 174.700 -0.127 0.000 1.051 67 T CA 0.822 62.904 62.100 -0.030 0.000 1.141 67 T CB -0.039 68.909 68.868 0.132 0.000 0.881 67 T HN 0.550 nan 8.240 nan 0.000 0.461 68 V N 0.001 119.742 119.914 -0.288 0.000 3.019 68 V HA 0.757 4.875 4.120 -0.003 0.000 0.317 68 V C 0.805 176.614 176.094 -0.476 0.000 1.094 68 V CA -0.428 61.570 62.300 -0.503 0.000 1.000 68 V CB 2.011 33.185 31.823 -1.082 0.000 1.060 68 V HN 0.158 nan 8.190 nan 0.000 0.443 69 S N 0.707 116.142 115.700 -0.441 0.000 2.524 69 S HA 0.306 4.774 4.470 -0.003 0.000 0.215 69 S C 0.414 174.935 174.600 -0.131 0.000 0.986 69 S CA -0.159 57.921 58.200 -0.200 0.000 0.911 69 S CB -0.603 62.568 63.200 -0.049 0.000 0.805 69 S HN 0.968 nan 8.310 nan 0.000 0.501 70 F N 1.111 121.072 119.950 0.018 0.000 2.375 70 F HA 0.847 5.373 4.527 -0.002 0.000 0.317 70 F C -2.935 172.882 175.800 0.028 0.000 1.124 70 F CA -3.467 54.551 58.000 0.031 0.000 1.050 70 F CB -1.280 37.748 39.000 0.048 0.000 1.314 70 F HN -0.248 nan 8.300 nan 0.000 0.511 71 P HA 0.222 nan 4.420 nan 0.000 0.268 71 P C -1.022 176.413 177.300 0.226 0.000 1.205 71 P CA -0.132 63.091 63.100 0.206 0.000 0.771 71 P CB 1.060 32.874 31.700 0.190 0.000 0.858 72 V N 3.978 123.950 119.914 0.096 0.000 2.540 72 V HA 0.402 4.520 4.120 -0.003 0.000 0.302 72 V C -0.100 176.031 176.094 0.062 0.000 1.035 72 V CA -0.567 61.765 62.300 0.054 0.000 0.873 72 V CB 2.353 34.121 31.823 -0.092 0.000 0.992 72 V HN 0.203 nan 8.190 nan 0.000 0.428 73 V N 3.217 123.188 119.914 0.096 0.000 2.656 73 V HA 0.870 4.988 4.120 -0.003 0.000 0.307 73 V C 0.485 176.519 176.094 -0.100 0.000 1.051 73 V CA -0.216 62.135 62.300 0.085 0.000 0.893 73 V CB 2.019 33.992 31.823 0.250 0.000 0.999 73 V HN 0.977 nan 8.190 nan 0.000 0.426 74 G N 2.560 111.283 108.800 -0.129 0.000 2.537 74 G HA2 0.775 4.734 3.960 -0.003 0.000 0.323 74 G HA3 0.775 4.734 3.960 -0.003 0.000 0.323 74 G C -1.541 173.271 174.900 -0.147 0.000 1.207 74 G CA -0.629 44.322 45.100 -0.248 0.000 0.976 74 G HN 0.918 nan 8.290 nan 0.000 0.487 75 Y N -0.868 119.217 120.300 -0.359 0.000 2.534 75 Y HA 0.710 5.259 4.550 -0.003 0.000 0.345 75 Y C -0.355 175.473 175.900 -0.121 0.000 1.031 75 Y CA -1.547 56.452 58.100 -0.169 0.000 1.022 75 Y CB 1.509 39.932 38.460 -0.060 0.000 1.292 75 Y HN 0.666 nan 8.280 nan 0.000 0.459 76 V N -0.551 119.251 119.914 -0.187 0.000 3.096 76 V HA 0.415 4.533 4.120 -0.003 0.000 0.319 76 V C 0.319 176.287 176.094 -0.210 0.000 1.082 76 V CA -0.497 61.638 62.300 -0.275 0.000 1.022 76 V CB 1.629 33.386 31.823 -0.110 0.000 1.103 76 V HN 0.931 nan 8.190 nan 0.000 0.455 77 D N 1.252 121.539 120.400 -0.187 0.000 2.221 77 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 77 D C 2.201 178.526 176.300 0.043 0.000 0.982 77 D CA 2.068 56.030 54.000 -0.063 0.000 0.857 77 D CB -0.095 40.670 40.800 -0.059 0.000 0.934 77 D HN 0.904 nan 8.370 nan 0.000 0.475 78 S N -0.689 115.029 115.700 0.031 0.000 2.527 78 S HA 0.017 4.485 4.470 -0.003 0.000 0.222 78 S C 0.743 175.391 174.600 0.081 0.000 0.985 78 S CA -0.120 58.110 58.200 0.051 0.000 0.921 78 S CB 0.109 63.326 63.200 0.028 0.000 0.772 78 S HN 0.149 nan 8.310 nan 0.000 0.529 79 E N 2.063 122.344 120.200 0.134 0.000 2.283 79 E HA 0.243 4.591 4.350 -0.003 0.000 0.271 79 E C -0.540 176.141 176.600 0.135 0.000 1.031 79 E CA -0.631 55.855 56.400 0.144 0.000 0.868 79 E CB 0.495 30.313 29.700 0.195 0.000 1.094 79 E HN 0.245 nan 8.360 nan 0.000 0.401 80 N N 3.153 121.875 118.700 0.037 0.000 2.408 80 N HA 0.068 4.806 4.740 -0.003 0.000 0.257 80 N C -1.783 173.592 175.510 -0.225 0.000 1.064 80 N CA -1.722 51.306 53.050 -0.036 0.000 0.952 80 N CB 1.093 39.580 38.487 0.000 0.000 1.093 80 N HN 0.266 nan 8.380 nan 0.000 0.490 81 P HA -0.118 nan 4.420 nan 0.000 0.217 81 P C 0.933 177.771 177.300 -0.769 0.000 1.150 81 P CA 1.296 63.866 63.100 -0.884 0.000 0.832 81 P CB -0.040 30.801 31.700 -1.433 0.000 0.787 82 W N 0.450 121.596 121.300 -0.257 0.000 2.338 82 W HA -0.112 4.547 4.660 -0.003 0.000 0.304 82 W C 2.699 179.006 176.519 -0.353 0.000 1.212 82 W CA 0.291 57.457 57.345 -0.298 0.000 1.264 82 W CB -1.389 27.948 29.460 -0.204 0.000 1.142 82 W HN -0.031 nan 8.180 nan 0.000 0.512 83 Q N 0.788 120.502 119.800 -0.144 0.000 2.123 83 Q HA -0.140 4.198 4.340 -0.003 0.000 0.199 83 Q C 1.973 177.645 176.000 -0.546 0.000 0.966 83 Q CA 1.408 56.999 55.803 -0.353 0.000 0.845 83 Q CB -0.587 27.967 28.738 -0.307 0.000 0.907 83 Q HN 0.328 nan 8.270 nan 0.000 0.439 84 K N 0.626 120.819 120.400 -0.345 0.000 2.097 84 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 84 K C 1.978 178.435 176.600 -0.239 0.000 1.050 84 K CA 0.715 56.881 56.287 -0.202 0.000 0.938 84 K CB -0.148 32.384 32.500 0.053 0.000 0.718 84 K HN 0.086 nan 8.250 nan 0.000 0.442 85 I N 0.750 121.016 120.570 -0.506 0.000 2.202 85 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 85 I C 2.445 178.287 176.117 -0.458 0.000 1.091 85 I CA 1.273 62.172 61.300 -0.669 0.000 1.368 85 I CB -0.210 37.300 38.000 -0.818 0.000 1.058 85 I HN 0.208 nan 8.210 nan 0.000 0.410 86 K N 0.053 120.227 120.400 -0.377 0.000 2.103 86 K HA -0.237 4.081 4.320 -0.003 0.000 0.207 86 K C 2.112 178.719 176.600 0.011 0.000 1.048 86 K CA 1.598 57.743 56.287 -0.236 0.000 0.930 86 K CB -0.026 32.383 32.500 -0.152 0.000 0.716 86 K HN 0.362 nan 8.250 nan 0.000 0.444 87 H N -0.825 118.177 119.070 -0.114 0.000 2.470 87 H HA 0.111 4.665 4.556 -0.003 0.000 0.289 87 H C 1.706 177.011 175.328 -0.038 0.000 1.033 87 H CA 0.977 56.995 56.048 -0.050 0.000 1.331 87 H CB -0.153 29.598 29.762 -0.018 0.000 1.414 87 H HN 0.310 nan 8.280 nan 0.000 0.545 88 A N 0.842 123.694 122.820 0.053 0.000 2.016 88 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 88 A C 1.243 178.829 177.584 0.003 0.000 1.162 88 A CA 0.083 52.148 52.037 0.047 0.000 0.662 88 A CB -0.483 18.567 19.000 0.084 0.000 0.812 88 A HN 0.184 nan 8.150 nan 0.000 0.450 89 L N 1.135 122.309 121.223 -0.081 0.000 2.464 89 L HA 0.207 4.545 4.340 -0.003 0.000 0.264 89 L C -1.856 175.065 176.870 0.086 0.000 1.199 89 L CA -1.981 52.832 54.840 -0.045 0.000 0.818 89 L CB 0.215 42.178 42.059 -0.161 0.000 1.102 89 L HN 0.140 nan 8.230 nan 0.000 0.473 90 P HA -0.052 nan 4.420 nan 0.000 0.268 90 P C -1.207 176.173 177.300 0.134 0.000 1.208 90 P CA -0.256 62.911 63.100 0.112 0.000 0.777 90 P CB 0.422 32.175 31.700 0.088 0.000 0.875 91 Q N 1.998 121.828 119.800 0.049 0.000 3.027 91 Q HA 0.293 4.631 4.340 -0.003 0.000 0.260 91 Q C 0.177 176.144 176.000 -0.055 0.000 1.379 91 Q CA 0.084 55.910 55.803 0.039 0.000 1.038 91 Q CB -0.483 28.259 28.738 0.006 0.000 1.578 91 Q HN 0.474 nan 8.270 nan 0.000 0.571 92 L N -0.224 120.878 121.223 -0.202 0.000 2.347 92 L HA 0.436 4.774 4.340 -0.003 0.000 0.268 92 L C 0.388 176.999 176.870 -0.433 0.000 1.019 92 L CA -1.067 53.504 54.840 -0.449 0.000 0.806 92 L CB 0.834 42.375 42.059 -0.864 0.000 1.339 92 L HN 0.125 nan 8.230 nan 0.000 0.463 93 D N 0.452 120.627 120.400 -0.375 0.000 2.428 93 D HA 0.225 4.863 4.640 -0.003 0.000 0.221 93 D C -0.981 175.157 176.300 -0.271 0.000 1.123 93 D CA -0.254 53.623 54.000 -0.205 0.000 0.869 93 D CB 0.140 40.864 40.800 -0.126 0.000 1.032 93 D HN 0.073 nan 8.370 nan 0.000 0.506 94 F N 3.455 123.416 119.950 0.019 0.000 2.464 94 F HA 0.243 4.768 4.527 -0.003 0.000 0.353 94 F C 1.799 177.547 175.800 -0.088 0.000 1.191 94 F CA -0.326 57.645 58.000 -0.048 0.000 1.147 94 F CB 0.958 39.952 39.000 -0.010 0.000 1.294 94 F HN 0.231 nan 8.300 nan 0.000 0.583 95 K N 2.210 122.615 120.400 0.008 0.000 2.262 95 K HA 0.174 4.492 4.320 -0.003 0.000 0.200 95 K C 0.390 176.948 176.600 -0.069 0.000 1.049 95 K CA 0.561 56.836 56.287 -0.020 0.000 0.979 95 K CB 0.412 32.891 32.500 -0.035 0.000 0.773 95 K HN 0.461 nan 8.250 nan 0.000 0.474 96 R N 0.796 121.230 120.500 -0.109 0.000 2.538 96 R HA 0.403 4.741 4.340 -0.003 0.000 0.292 96 R C -1.474 174.676 176.300 -0.251 0.000 1.008 96 R CA -0.477 55.525 56.100 -0.163 0.000 0.896 96 R CB 2.527 32.764 30.300 -0.106 0.000 1.187 96 R HN -0.181 nan 8.270 nan 0.000 0.440 97 V N 1.516 121.194 119.914 -0.393 0.000 2.876 97 V HA 0.750 4.868 4.120 -0.003 0.000 0.312 97 V C -0.587 175.356 176.094 -0.251 0.000 1.085 97 V CA -0.858 61.144 62.300 -0.497 0.000 0.945 97 V CB 2.061 33.245 31.823 -1.065 0.000 1.017 97 V HN 0.903 nan 8.190 nan 0.000 0.428 98 A N 3.470 126.229 122.820 -0.102 0.000 2.337 98 A HA 0.972 5.290 4.320 -0.003 0.000 0.329 98 A C -0.623 177.038 177.584 0.128 0.000 1.146 98 A CA -0.491 51.576 52.037 0.051 0.000 0.800 98 A CB 1.684 20.744 19.000 0.099 0.000 1.220 98 A HN 1.554 nan 8.150 nan 0.000 0.472 99 V N -0.573 119.492 119.914 0.252 0.000 3.130 99 V HA 0.636 4.754 4.120 -0.003 0.000 0.310 99 V C -0.657 175.612 176.094 0.293 0.000 1.158 99 V CA -1.030 61.449 62.300 0.298 0.000 1.029 99 V CB 1.719 33.812 31.823 0.449 0.000 1.057 99 V HN 0.848 nan 8.190 nan 0.000 0.436 100 E N 1.687 122.036 120.200 0.248 0.000 2.070 100 E HA 0.305 4.653 4.350 -0.003 0.000 0.282 100 E C -0.256 176.526 176.600 0.303 0.000 1.104 100 E CA -0.344 56.179 56.400 0.204 0.000 0.876 100 E CB 0.650 30.432 29.700 0.138 0.000 1.055 100 E HN 0.633 nan 8.360 nan 0.000 0.401 101 F N 1.492 121.452 119.950 0.015 0.000 2.269 101 F HA -0.126 4.399 4.527 -0.004 0.000 0.301 101 F C 1.538 177.322 175.800 -0.026 0.000 1.082 101 F CA 0.927 58.912 58.000 -0.025 0.000 1.360 101 F CB -0.068 38.914 39.000 -0.031 0.000 1.041 101 F HN 0.397 nan 8.300 nan 0.000 0.512 102 D N -1.177 119.333 120.400 0.183 0.000 2.355 102 D HA -0.081 4.557 4.640 -0.003 0.000 0.218 102 D C 2.021 178.360 176.300 0.066 0.000 1.004 102 D CA 0.468 54.524 54.000 0.093 0.000 0.880 102 D CB -0.160 40.675 40.800 0.058 0.000 0.911 102 D HN 0.326 nan 8.370 nan 0.000 0.528 103 N N -0.112 118.637 118.700 0.083 0.000 2.445 103 N HA -0.041 4.697 4.740 -0.003 0.000 0.204 103 N C 0.161 175.713 175.510 0.070 0.000 1.098 103 N CA -0.284 52.806 53.050 0.068 0.000 0.859 103 N CB 0.692 39.226 38.487 0.078 0.000 1.249 103 N HN 0.016 nan 8.380 nan 0.000 0.462 104 L N 3.832 125.107 121.223 0.088 0.000 2.433 104 L HA 0.310 4.648 4.340 -0.003 0.000 0.275 104 L C 0.405 177.286 176.870 0.018 0.000 1.128 104 L CA -0.309 54.593 54.840 0.103 0.000 0.875 104 L CB 0.050 42.189 42.059 0.134 0.000 1.171 104 L HN 0.101 nan 8.230 nan 0.000 0.463 105 I N 1.938 122.532 120.570 0.041 0.000 2.945 105 I HA 0.110 4.278 4.170 -0.003 0.000 0.292 105 I C 1.046 177.134 176.117 -0.048 0.000 1.093 105 I CA -0.597 60.701 61.300 -0.004 0.000 1.336 105 I CB 0.551 38.568 38.000 0.029 0.000 1.435 105 I HN 0.640 nan 8.210 nan 0.000 0.593 106 L N 1.630 122.788 121.223 -0.109 0.000 2.131 106 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 106 L C 2.796 179.470 176.870 -0.326 0.000 1.092 106 L CA 1.926 56.609 54.840 -0.262 0.000 0.759 106 L CB -0.730 41.204 42.059 -0.208 0.000 0.903 106 L HN 0.994 nan 8.230 nan 0.000 0.435 107 T N -3.051 111.460 114.554 -0.072 0.000 2.821 107 T HA -0.191 4.157 4.350 -0.003 0.000 0.267 107 T C 1.788 176.499 174.700 0.019 0.000 1.046 107 T CA 0.927 63.047 62.100 0.034 0.000 1.139 107 T CB -0.153 68.794 68.868 0.133 0.000 0.871 107 T HN 0.293 nan 8.240 nan 0.000 0.454 108 K N -0.233 120.232 120.400 0.109 0.000 2.103 108 K HA 0.015 4.333 4.320 -0.003 0.000 0.204 108 K C 2.119 178.718 176.600 -0.001 0.000 1.052 108 K CA 1.075 57.499 56.287 0.227 0.000 0.945 108 K CB -0.367 32.420 32.500 0.478 0.000 0.722 108 K HN 0.371 nan 8.250 nan 0.000 0.443 109 Y N 1.779 121.943 120.300 -0.227 0.000 2.181 109 Y HA -0.239 4.309 4.550 -0.004 0.000 0.288 109 Y C 1.788 177.441 175.900 -0.412 0.000 1.146 109 Y CA 1.642 59.532 58.100 -0.351 0.000 1.164 109 Y CB -0.420 37.763 38.460 -0.461 0.000 0.982 109 Y HN 0.180 nan 8.280 nan 0.000 0.515 110 H N -1.605 117.226 119.070 -0.398 0.000 2.428 110 H HA 0.007 4.561 4.556 -0.003 0.000 0.296 110 H C 2.381 177.285 175.328 -0.707 0.000 1.062 110 H CA 0.485 56.200 56.048 -0.555 0.000 1.350 110 H CB -0.320 29.239 29.762 -0.338 0.000 1.403 110 H HN 0.469 nan 8.280 nan 0.000 0.533 111 G N 0.846 109.113 108.800 -0.889 0.000 2.418 111 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 111 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 111 G C 1.557 175.723 174.900 -1.223 0.000 1.158 111 G CA 0.588 44.517 45.100 -1.951 0.000 0.771 111 G HN 0.246 nan 8.290 nan 0.000 0.545 112 L N -0.148 120.666 121.223 -0.683 0.000 2.201 112 L HA -0.001 4.337 4.340 -0.003 0.000 0.212 112 L C 2.776 179.587 176.870 -0.098 0.000 1.105 112 L CA 0.893 55.603 54.840 -0.216 0.000 0.775 112 L CB -0.234 41.908 42.059 0.138 0.000 0.913 112 L HN 0.176 nan 8.230 nan 0.000 0.440 113 K N -0.306 119.924 120.400 -0.284 0.000 2.362 113 K HA -0.124 4.195 4.320 -0.003 0.000 0.200 113 K C 2.048 178.549 176.600 -0.165 0.000 1.046 113 K CA 1.670 57.848 56.287 -0.181 0.000 0.952 113 K CB -0.148 32.099 32.500 -0.422 0.000 0.753 113 K HN 0.474 nan 8.250 nan 0.000 0.466 114 T N -2.543 111.846 114.554 -0.276 0.000 3.043 114 T HA 0.014 4.362 4.350 -0.003 0.000 0.263 114 T C 1.912 176.490 174.700 -0.203 0.000 1.094 114 T CA 0.342 62.316 62.100 -0.210 0.000 1.127 114 T CB -0.042 68.692 68.868 -0.223 0.000 0.905 114 T HN -0.122 nan 8.240 nan 0.000 0.490 115 V N 0.074 119.794 119.914 -0.322 0.000 2.346 115 V HA 0.217 4.335 4.120 -0.003 0.000 0.244 115 V C 0.604 176.343 176.094 -0.592 0.000 1.037 115 V CA 0.782 62.752 62.300 -0.550 0.000 1.029 115 V CB -0.577 30.688 31.823 -0.931 0.000 0.663 115 V HN 0.471 nan 8.190 nan 0.000 0.454 116 F N 0.522 120.440 119.950 -0.053 0.000 2.319 116 F HA 0.420 4.945 4.527 -0.004 0.000 0.356 116 F C 1.252 177.087 175.800 0.059 0.000 1.100 116 F CA -0.945 57.047 58.000 -0.014 0.000 1.220 116 F CB -0.015 38.925 39.000 -0.100 0.000 1.506 116 F HN 0.065 nan 8.300 nan 0.000 0.512 117 E N 0.187 120.480 120.200 0.154 0.000 2.208 117 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 117 E C 1.137 177.807 176.600 0.117 0.000 0.988 117 E CA 1.436 57.893 56.400 0.095 0.000 0.828 117 E CB 0.127 29.854 29.700 0.045 0.000 0.763 117 E HN 0.535 nan 8.360 nan 0.000 0.478 118 T N -2.007 112.631 114.554 0.139 0.000 3.296 118 T HA 0.552 4.900 4.350 -0.003 0.000 0.285 118 T C 0.132 174.901 174.700 0.115 0.000 1.014 118 T CA -0.434 61.733 62.100 0.112 0.000 0.920 118 T CB 0.684 69.597 68.868 0.075 0.000 1.143 118 T HN 0.068 nan 8.240 nan 0.000 0.522 119 A N 1.520 124.422 122.820 0.138 0.000 2.322 119 A HA 0.566 4.884 4.320 -0.003 0.000 0.269 119 A C 0.199 177.817 177.584 0.057 0.000 1.094 119 A CA -0.727 51.303 52.037 -0.011 0.000 0.807 119 A CB 0.380 19.201 19.000 -0.297 0.000 1.047 119 A HN 0.605 nan 8.150 nan 0.000 0.487 120 E N 0.210 120.413 120.200 0.005 0.000 2.313 120 E HA 0.421 4.769 4.350 -0.003 0.000 0.272 120 E C -1.567 175.049 176.600 0.027 0.000 1.038 120 E CA 0.056 56.532 56.400 0.128 0.000 0.863 120 E CB 0.908 30.659 29.700 0.084 0.000 1.060 120 E HN 0.497 nan 8.360 nan 0.000 0.402 121 F N 1.645 121.687 119.950 0.154 0.000 2.402 121 F HA 0.241 4.766 4.527 -0.004 0.000 0.355 121 F C 0.194 176.147 175.800 0.256 0.000 1.123 121 F CA -0.772 57.355 58.000 0.211 0.000 1.021 121 F CB 1.263 40.452 39.000 0.315 0.000 1.160 121 F HN 0.323 nan 8.300 nan 0.000 0.451 122 D N 1.086 121.632 120.400 0.243 0.000 2.437 122 D HA 0.160 4.798 4.640 -0.003 0.000 0.259 122 D C -0.581 175.685 176.300 -0.057 0.000 1.118 122 D CA -0.469 53.596 54.000 0.107 0.000 1.017 122 D CB 0.773 41.578 40.800 0.008 0.000 1.120 122 D HN 0.263 nan 8.370 nan 0.000 0.541 123 N N 0.791 119.168 118.700 -0.537 0.000 2.426 123 N HA 0.120 4.858 4.740 -0.003 0.000 0.275 123 N C -0.044 175.291 175.510 -0.292 0.000 1.019 123 N CA -0.320 52.164 53.050 -0.943 0.000 0.941 123 N CB 1.080 38.636 38.487 -1.550 0.000 1.123 123 N HN 0.262 nan 8.380 nan 0.000 0.486 124 L N 3.330 124.479 121.223 -0.123 0.000 2.477 124 L HA 0.226 4.564 4.340 -0.003 0.000 0.220 124 L C 1.615 178.433 176.870 -0.087 0.000 1.106 124 L CA 1.105 55.925 54.840 -0.034 0.000 0.851 124 L CB -0.581 41.500 42.059 0.037 0.000 0.994 124 L HN 0.597 nan 8.230 nan 0.000 0.462 125 T N 1.123 115.625 114.554 -0.087 0.000 2.665 125 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 125 T C -0.551 174.095 174.700 -0.090 0.000 1.035 125 T CA 2.223 64.286 62.100 -0.061 0.000 1.151 125 T CB -0.915 67.938 68.868 -0.026 0.000 0.862 125 T HN 0.270 nan 8.240 nan 0.000 0.438 126 P HA -0.029 nan 4.420 nan 0.000 0.217 126 P C 1.477 178.705 177.300 -0.120 0.000 1.150 126 P CA 0.963 64.008 63.100 -0.092 0.000 0.832 126 P CB 0.023 31.675 31.700 -0.080 0.000 0.787 127 R N 0.024 120.411 120.500 -0.188 0.000 2.081 127 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 127 R C 1.986 178.152 176.300 -0.224 0.000 1.131 127 R CA 1.636 57.544 56.100 -0.321 0.000 0.960 127 R CB -1.355 28.444 30.300 -0.834 0.000 0.856 127 R HN 0.061 nan 8.270 nan 0.000 0.436 128 I N 0.798 121.273 120.570 -0.158 0.000 2.286 128 I HA -0.169 3.999 4.170 -0.003 0.000 0.245 128 I C 2.107 178.168 176.117 -0.093 0.000 1.104 128 I CA 1.312 62.567 61.300 -0.076 0.000 1.397 128 I CB -1.247 36.730 38.000 -0.038 0.000 1.072 128 I HN 0.331 nan 8.210 nan 0.000 0.417 129 Q N 0.136 119.874 119.800 -0.102 0.000 2.135 129 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 129 Q C 1.627 177.579 176.000 -0.081 0.000 0.981 129 Q CA 0.995 56.737 55.803 -0.102 0.000 0.856 129 Q CB -0.098 28.593 28.738 -0.079 0.000 0.902 129 Q HN 0.408 nan 8.270 nan 0.000 0.425 133 L N 1.579 122.798 121.223 -0.005 0.000 2.650 133 L HA 0.219 4.557 4.340 -0.003 0.000 0.235 133 L C 0.054 176.933 176.870 0.015 0.000 1.149 133 L CA 0.850 55.690 54.840 -0.001 0.000 0.887 133 L CB -0.092 41.962 42.059 -0.008 0.000 1.021 133 L HN 0.068 nan 8.230 nan 0.000 0.441 134 I N -0.287 120.304 120.570 0.036 0.000 2.437 134 I HA 0.212 4.380 4.170 -0.003 0.000 0.279 134 I C 0.315 176.467 176.117 0.058 0.000 1.028 134 I CA -0.131 61.193 61.300 0.040 0.000 1.142 134 I CB 1.338 39.361 38.000 0.039 0.000 1.266 134 I HN -0.046 nan 8.210 nan 0.000 0.461 135 K N 0.000 120.427 120.400 0.046 0.000 2.780 135 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 135 K CA 0.000 56.318 56.287 0.052 0.000 0.838 135 K CB 0.000 32.518 32.500 0.030 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543