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 1r2b_1_B DATA FIRST_RESID 6 DATA SEQUENCE DSQIQFTRHA SDVLLNLNRL RSRDILTDVV IVVSREQFRA HKTVLMACSG DATA SEQUENCE LFYSIFTDQL KRNLSVINLD PEINPEGFNI LLDFMYTSRL NLREGNIMAV DATA SEQUENCE MATAMYLQME HVVDTCRKFI KAS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.300 176.300 -0.001 0.000 2.045 6 D CA 0.000 54.000 54.000 0.000 0.000 0.868 6 D CB 0.000 40.800 40.800 0.000 0.000 0.688 7 S N 1.364 117.065 115.700 0.001 0.000 2.661 7 S HA 0.754 5.224 4.470 -0.000 0.000 0.285 7 S C -1.370 173.233 174.600 0.005 0.000 1.138 7 S CA -0.856 57.344 58.200 -0.000 0.000 0.855 7 S CB 2.682 65.880 63.200 -0.003 0.000 1.136 7 S HN 0.407 nan 8.310 nan 0.000 0.484 8 Q N 1.507 121.308 119.800 0.002 0.000 2.275 8 Q HA 0.474 4.814 4.340 -0.000 0.000 0.258 8 Q C -1.839 174.161 176.000 -0.000 0.000 0.960 8 Q CA -0.294 55.516 55.803 0.011 0.000 0.801 8 Q CB 0.917 29.662 28.738 0.011 0.000 1.302 8 Q HN 0.691 nan 8.270 nan 0.000 0.433 9 I N 3.619 124.200 120.570 0.018 0.000 2.325 9 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 9 I C -0.229 175.881 176.117 -0.013 0.000 1.019 9 I CA -0.386 60.881 61.300 -0.055 0.000 1.302 9 I CB 1.459 39.416 38.000 -0.072 0.000 1.401 9 I HN 0.514 nan 8.210 nan 0.000 0.485 10 Q N 6.093 125.834 119.800 -0.099 0.000 2.372 10 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 10 Q C -1.264 174.673 176.000 -0.104 0.000 0.993 10 Q CA -0.542 55.256 55.803 -0.009 0.000 0.854 10 Q CB 1.465 30.197 28.738 -0.009 0.000 1.231 10 Q HN 0.431 nan 8.270 nan 0.000 0.462 11 F N 1.783 121.724 119.950 -0.015 0.000 2.405 11 F HA 0.078 4.605 4.527 0.000 0.000 0.358 11 F C 1.629 177.456 175.800 0.045 0.000 1.151 11 F CA -0.327 57.680 58.000 0.012 0.000 1.161 11 F CB 0.670 39.670 39.000 -0.000 0.000 1.245 11 F HN 0.549 nan 8.300 nan 0.000 0.545 12 T N -0.884 113.730 114.554 0.099 0.000 3.007 12 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 12 T C 1.485 176.242 174.700 0.094 0.000 1.107 12 T CA 0.962 63.110 62.100 0.079 0.000 1.118 12 T CB -0.304 68.578 68.868 0.024 0.000 0.889 12 T HN 0.655 nan 8.240 nan 0.000 0.506 13 R N -0.787 119.791 120.500 0.131 0.000 2.472 13 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 13 R C 1.813 178.178 176.300 0.110 0.000 0.953 13 R CA -0.177 55.980 56.100 0.095 0.000 1.088 13 R CB -0.678 29.663 30.300 0.069 0.000 1.197 13 R HN 0.368 nan 8.270 nan 0.000 0.536 14 H N 2.190 121.317 119.070 0.094 0.000 2.289 14 H HA -0.048 4.507 4.556 -0.000 0.000 0.296 14 H C 2.070 177.396 175.328 -0.003 0.000 1.091 14 H CA 2.742 58.818 56.048 0.046 0.000 1.274 14 H CB -0.110 29.681 29.762 0.047 0.000 1.364 14 H HN 0.321 nan 8.280 nan 0.000 0.490 15 A N -0.534 122.215 122.820 -0.119 0.000 1.892 15 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 15 A C 2.719 180.195 177.584 -0.179 0.000 1.188 15 A CA 2.288 54.215 52.037 -0.182 0.000 0.631 15 A CB -1.385 17.580 19.000 -0.059 0.000 0.822 15 A HN 0.553 nan 8.150 nan 0.000 0.447 16 S N -0.509 115.128 115.700 -0.105 0.000 2.368 16 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 16 S C 1.647 176.186 174.600 -0.101 0.000 1.030 16 S CA 1.639 59.787 58.200 -0.087 0.000 0.999 16 S CB -0.529 62.646 63.200 -0.042 0.000 0.844 16 S HN 0.575 nan 8.310 nan 0.000 0.459 17 D N 0.722 121.056 120.400 -0.110 0.000 2.144 17 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 17 D C 2.093 178.300 176.300 -0.156 0.000 0.978 17 D CA 0.883 54.822 54.000 -0.101 0.000 0.833 17 D CB -0.563 40.200 40.800 -0.062 0.000 0.961 17 D HN 0.291 nan 8.370 nan 0.000 0.470 18 V N 1.100 120.846 119.914 -0.280 0.000 2.295 18 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 18 V C 2.502 178.493 176.094 -0.172 0.000 1.049 18 V CA 1.077 63.216 62.300 -0.267 0.000 1.024 18 V CB -0.425 31.170 31.823 -0.379 0.000 0.648 18 V HN 0.131 nan 8.190 nan 0.000 0.447 19 L N -0.381 120.743 121.223 -0.165 0.000 2.079 19 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 19 L C 2.186 179.019 176.870 -0.060 0.000 1.081 19 L CA 1.917 56.679 54.840 -0.130 0.000 0.752 19 L CB -0.637 41.336 42.059 -0.145 0.000 0.896 19 L HN 0.332 nan 8.230 nan 0.000 0.433 20 L N -0.355 120.834 121.223 -0.057 0.000 2.046 20 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 20 L C 2.115 178.977 176.870 -0.012 0.000 1.077 20 L CA 1.719 56.546 54.840 -0.022 0.000 0.747 20 L CB -0.969 41.074 42.059 -0.027 0.000 0.896 20 L HN 0.312 nan 8.230 nan 0.000 0.432 21 N N -0.500 118.177 118.700 -0.038 0.000 2.289 21 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 21 N C 1.798 177.294 175.510 -0.024 0.000 1.016 21 N CA 1.342 54.371 53.050 -0.034 0.000 0.872 21 N CB -0.293 38.162 38.487 -0.053 0.000 0.973 21 N HN 0.400 nan 8.380 nan 0.000 0.433 22 L N -0.135 121.075 121.223 -0.022 0.000 2.179 22 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 22 L C 1.859 178.832 176.870 0.172 0.000 1.096 22 L CA 0.663 55.502 54.840 -0.002 0.000 0.779 22 L CB -0.277 41.747 42.059 -0.058 0.000 0.922 22 L HN 0.103 nan 8.230 nan 0.000 0.443 23 N N -0.054 118.759 118.700 0.187 0.000 2.270 23 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 23 N C 1.966 177.481 175.510 0.008 0.000 1.016 23 N CA 0.824 53.941 53.050 0.110 0.000 0.870 23 N CB 0.153 38.702 38.487 0.104 0.000 0.979 23 N HN 0.029 nan 8.380 nan 0.000 0.431 24 R N 0.512 121.024 120.500 0.020 0.000 2.070 24 R HA -0.033 4.307 4.340 -0.000 0.000 0.233 24 R C 2.165 178.476 176.300 0.018 0.000 1.137 24 R CA 0.783 56.886 56.100 0.006 0.000 0.945 24 R CB -1.181 29.121 30.300 0.002 0.000 0.845 24 R HN 0.350 nan 8.270 nan 0.000 0.430 25 L N 0.349 121.599 121.223 0.046 0.000 2.013 25 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 25 L C 2.900 179.845 176.870 0.124 0.000 1.073 25 L CA 1.410 56.307 54.840 0.095 0.000 0.753 25 L CB -0.536 41.596 42.059 0.121 0.000 0.890 25 L HN 0.207 nan 8.230 nan 0.000 0.432 26 R N 0.361 120.948 120.500 0.144 0.000 2.097 26 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 26 R C 2.633 178.881 176.300 -0.087 0.000 1.135 26 R CA 2.310 58.388 56.100 -0.036 0.000 0.934 26 R CB -0.472 29.615 30.300 -0.356 0.000 0.846 26 R HN 0.525 nan 8.270 nan 0.000 0.431 27 S N 0.098 115.754 115.700 -0.074 0.000 2.419 27 S HA -0.114 4.355 4.470 -0.000 0.000 0.233 27 S C 1.653 176.234 174.600 -0.032 0.000 1.016 27 S CA 0.926 59.094 58.200 -0.053 0.000 0.974 27 S CB -0.193 62.983 63.200 -0.040 0.000 0.786 27 S HN 0.348 nan 8.310 nan 0.000 0.492 28 R N 0.858 121.348 120.500 -0.017 0.000 2.426 28 R HA 0.174 4.514 4.340 -0.000 0.000 0.263 28 R C -0.207 176.085 176.300 -0.013 0.000 0.961 28 R CA 0.386 56.480 56.100 -0.011 0.000 1.086 28 R CB -0.263 30.036 30.300 -0.001 0.000 1.186 28 R HN 0.313 nan 8.270 nan 0.000 0.537 29 D N 1.314 121.697 120.400 -0.028 0.000 2.692 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 29 D C -0.874 175.410 176.300 -0.027 0.000 1.172 29 D CA 0.797 54.768 54.000 -0.048 0.000 0.636 29 D CB -0.842 39.930 40.800 -0.048 0.000 1.028 29 D HN 0.322 nan 8.370 nan 0.000 0.419 30 I N 0.507 121.089 120.570 0.018 0.000 2.359 30 I HA 0.203 4.372 4.170 -0.000 0.000 0.294 30 I C 1.759 177.948 176.117 0.119 0.000 0.987 30 I CA -0.892 60.438 61.300 0.050 0.000 1.225 30 I CB 1.256 39.289 38.000 0.055 0.000 1.366 30 I HN 0.112 nan 8.210 nan 0.000 0.466 31 L N 3.512 124.776 121.223 0.069 0.000 4.739 31 L HA -0.242 4.098 4.340 -0.000 0.000 0.437 31 L C 0.764 177.667 176.870 0.055 0.000 1.117 31 L CA 0.617 55.513 54.840 0.093 0.000 0.970 31 L CB -1.521 40.623 42.059 0.141 0.000 1.965 31 L HN 0.890 nan 8.230 nan 0.000 0.872 32 T N -2.407 112.062 114.554 -0.142 0.000 2.946 32 T HA 0.295 4.645 4.350 -0.000 0.000 0.311 32 T C 0.578 175.164 174.700 -0.189 0.000 1.063 32 T CA 0.177 62.022 62.100 -0.424 0.000 1.139 32 T CB 1.002 69.649 68.868 -0.369 0.000 0.994 32 T HN 0.366 nan 8.240 nan 0.000 0.547 33 D N -0.176 120.111 120.400 -0.187 0.000 2.692 33 D HA 0.421 5.061 4.640 -0.000 0.000 0.290 33 D C -0.206 176.017 176.300 -0.129 0.000 1.455 33 D CA -0.523 53.403 54.000 -0.122 0.000 0.796 33 D CB -0.033 40.707 40.800 -0.099 0.000 1.131 33 D HN 0.571 nan 8.370 nan 0.000 0.467 34 V N -0.975 118.866 119.914 -0.122 0.000 3.279 34 V HA 0.519 4.639 4.120 -0.000 0.000 0.281 34 V C -1.990 174.092 176.094 -0.021 0.000 1.601 34 V CA -0.747 61.514 62.300 -0.065 0.000 1.044 34 V CB 2.254 34.010 31.823 -0.112 0.000 1.205 34 V HN -0.076 nan 8.190 nan 0.000 0.464 35 V N 5.515 125.454 119.914 0.042 0.000 2.525 35 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 35 V C -0.707 175.465 176.094 0.129 0.000 1.034 35 V CA -0.566 61.777 62.300 0.071 0.000 0.863 35 V CB 1.711 33.557 31.823 0.039 0.000 0.999 35 V HN 0.635 nan 8.190 nan 0.000 0.423 36 I N 5.477 126.166 120.570 0.198 0.000 2.315 36 I HA 0.373 4.542 4.170 -0.000 0.000 0.291 36 I C 0.081 176.316 176.117 0.197 0.000 1.006 36 I CA -0.485 60.946 61.300 0.218 0.000 1.265 36 I CB 1.488 39.652 38.000 0.273 0.000 1.387 36 I HN 0.232 nan 8.210 nan 0.000 0.475 37 V N 7.561 127.538 119.914 0.104 0.000 2.383 37 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 37 V C 0.209 176.317 176.094 0.023 0.000 1.036 37 V CA -0.544 61.789 62.300 0.056 0.000 0.889 37 V CB 1.971 33.811 31.823 0.029 0.000 0.985 37 V HN 0.449 nan 8.190 nan 0.000 0.459 38 V N 4.545 124.488 119.914 0.049 0.000 2.380 38 V HA 0.509 4.629 4.120 -0.000 0.000 0.272 38 V C 0.310 176.427 176.094 0.039 0.000 1.011 38 V CA 0.088 62.401 62.300 0.022 0.000 0.826 38 V CB 0.326 32.175 31.823 0.043 0.000 1.040 38 V HN 1.127 nan 8.190 nan 0.000 0.441 39 S N 3.104 118.806 115.700 0.003 0.000 3.704 39 S HA -0.263 4.207 4.470 -0.000 0.000 0.630 39 S C 1.580 176.174 174.600 -0.010 0.000 2.383 39 S CA 1.118 59.317 58.200 -0.001 0.000 3.461 39 S CB -0.559 62.647 63.200 0.011 0.000 0.276 39 S HN 0.805 nan 8.310 nan 0.000 1.191 40 R N 1.958 122.449 120.500 -0.015 0.000 2.148 40 R HA 0.029 4.369 4.340 -0.000 0.000 0.227 40 R C 0.504 176.765 176.300 -0.065 0.000 1.103 40 R CA 1.111 57.191 56.100 -0.032 0.000 0.983 40 R CB -0.244 30.040 30.300 -0.026 0.000 0.874 40 R HN 0.551 nan 8.270 nan 0.000 0.451 41 E N 1.326 121.479 120.200 -0.080 0.000 2.354 41 E HA 0.057 4.407 4.350 -0.000 0.000 0.269 41 E C -0.462 175.950 176.600 -0.313 0.000 1.036 41 E CA 0.102 56.374 56.400 -0.214 0.000 0.876 41 E CB 0.944 30.517 29.700 -0.211 0.000 1.009 41 E HN 0.126 nan 8.360 nan 0.000 0.416 42 Q N 1.534 121.048 119.800 -0.478 0.000 2.348 42 Q HA 0.561 4.901 4.340 -0.000 0.000 0.271 42 Q C -1.248 174.364 176.000 -0.648 0.000 1.067 42 Q CA -0.686 54.896 55.803 -0.367 0.000 0.839 42 Q CB 1.752 30.387 28.738 -0.171 0.000 1.354 42 Q HN 0.373 nan 8.270 nan 0.000 0.447 43 F N 0.289 120.280 119.950 0.068 0.000 2.562 43 F HA 0.448 4.975 4.527 -0.000 0.000 0.319 43 F C -0.177 175.651 175.800 0.047 0.000 1.154 43 F CA -0.857 57.200 58.000 0.095 0.000 0.931 43 F CB 1.542 40.690 39.000 0.246 0.000 1.198 43 F HN 0.177 nan 8.300 nan 0.000 0.444 44 R N 2.114 122.695 120.500 0.135 0.000 2.357 44 R HA 0.886 5.225 4.340 -0.000 0.000 0.296 44 R C -0.432 175.846 176.300 -0.037 0.000 1.052 44 R CA -0.570 55.539 56.100 0.016 0.000 0.988 44 R CB 1.527 31.795 30.300 -0.052 0.000 1.025 44 R HN 0.819 nan 8.270 nan 0.000 0.469 45 A N 1.757 124.514 122.820 -0.106 0.000 2.557 45 A HA 0.461 4.781 4.320 -0.000 0.000 0.292 45 A C -1.675 175.758 177.584 -0.251 0.000 1.139 45 A CA -0.884 51.076 52.037 -0.130 0.000 0.665 45 A CB 1.054 20.094 19.000 0.066 0.000 1.285 45 A HN 0.796 nan 8.150 nan 0.000 0.433 46 H N 0.834 119.956 119.070 0.088 0.000 2.488 46 H HA 0.415 4.971 4.556 -0.000 0.000 0.322 46 H C 0.783 176.022 175.328 -0.148 0.000 1.078 46 H CA -0.438 55.598 56.048 -0.021 0.000 1.260 46 H CB 1.539 31.329 29.762 0.046 0.000 1.425 46 H HN 0.665 nan 8.280 nan 0.000 0.471 47 K N 1.108 121.366 120.400 -0.236 0.000 2.074 47 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 47 K C 1.864 178.329 176.600 -0.226 0.000 1.048 47 K CA 2.066 58.029 56.287 -0.539 0.000 0.926 47 K CB -0.096 31.862 32.500 -0.903 0.000 0.713 47 K HN 0.751 nan 8.250 nan 0.000 0.444 48 T N -0.767 113.722 114.554 -0.110 0.000 2.759 48 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 48 T C 2.077 176.756 174.700 -0.035 0.000 1.042 48 T CA 1.345 63.421 62.100 -0.039 0.000 1.140 48 T CB -0.624 68.219 68.868 -0.043 0.000 0.864 48 T HN -0.058 nan 8.240 nan 0.000 0.455 49 V N 1.794 121.662 119.914 -0.076 0.000 2.307 49 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 49 V C 2.783 178.823 176.094 -0.090 0.000 1.045 49 V CA 1.396 63.585 62.300 -0.185 0.000 1.024 49 V CB -0.801 30.763 31.823 -0.431 0.000 0.651 49 V HN 0.443 nan 8.190 nan 0.000 0.449 50 L N -1.060 120.148 121.223 -0.025 0.000 2.046 50 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 50 L C 2.560 179.601 176.870 0.285 0.000 1.077 50 L CA 1.770 56.658 54.840 0.079 0.000 0.747 50 L CB -0.535 41.389 42.059 -0.226 0.000 0.896 50 L HN 0.308 nan 8.230 nan 0.000 0.432 51 M N -0.590 119.168 119.600 0.264 0.000 2.117 51 M HA -0.170 4.309 4.480 -0.000 0.000 0.262 51 M C 2.547 179.007 176.300 0.266 0.000 1.065 51 M CA 1.786 57.304 55.300 0.364 0.000 1.114 51 M CB -0.481 32.320 32.600 0.335 0.000 1.361 51 M HN 0.324 nan 8.290 nan 0.000 0.408 52 A N -0.530 122.369 122.820 0.132 0.000 1.933 52 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 52 A C 2.153 179.765 177.584 0.048 0.000 1.175 52 A CA 1.751 53.820 52.037 0.054 0.000 0.628 52 A CB -0.995 17.988 19.000 -0.029 0.000 0.814 52 A HN 0.639 nan 8.150 nan 0.000 0.444 53 C N -1.612 117.735 119.300 0.078 0.000 2.551 53 C HA 0.371 4.831 4.460 -0.000 0.000 0.277 53 C C 1.401 176.493 174.990 0.169 0.000 1.349 53 C CA 0.357 59.438 59.018 0.106 0.000 1.750 53 C CB -0.737 27.058 27.740 0.093 0.000 2.058 53 C HN 0.462 nan 8.230 nan 0.000 0.518 54 S N 0.004 115.845 115.700 0.236 0.000 2.502 54 S HA 0.534 5.004 4.470 -0.000 0.000 0.304 54 S C 0.958 175.665 174.600 0.177 0.000 1.097 54 S CA 0.232 58.554 58.200 0.204 0.000 1.045 54 S CB 1.322 64.687 63.200 0.276 0.000 1.019 54 S HN 0.425 nan 8.310 nan 0.000 0.481 55 G N 3.787 112.632 108.800 0.075 0.000 2.418 55 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 55 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 55 G C 1.229 176.166 174.900 0.062 0.000 1.158 55 G CA 0.989 46.135 45.100 0.077 0.000 0.771 55 G HN 0.644 nan 8.290 nan 0.000 0.545 56 L N 0.097 121.252 121.223 -0.113 0.000 1.956 56 L HA -0.025 4.315 4.340 -0.000 0.000 0.216 56 L C 2.706 179.467 176.870 -0.183 0.000 1.073 56 L CA 1.884 56.558 54.840 -0.277 0.000 0.762 56 L CB -0.799 40.894 42.059 -0.609 0.000 0.889 56 L HN 0.294 nan 8.230 nan 0.000 0.433 57 F N -2.239 117.706 119.950 -0.009 0.000 2.202 57 F HA -0.312 4.215 4.527 -0.000 0.000 0.301 57 F C 2.376 178.217 175.800 0.069 0.000 1.082 57 F CA 1.340 59.340 58.000 -0.000 0.000 1.313 57 F CB -0.528 38.624 39.000 0.254 0.000 1.024 57 F HN 0.236 nan 8.300 nan 0.000 0.495 58 Y N 0.929 121.355 120.300 0.209 0.000 2.128 58 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 58 Y C 2.542 178.490 175.900 0.078 0.000 1.154 58 Y CA 1.840 60.035 58.100 0.159 0.000 1.149 58 Y CB -0.716 37.803 38.460 0.098 0.000 0.976 58 Y HN -0.104 nan 8.280 nan 0.000 0.505 59 S N 0.509 116.241 115.700 0.053 0.000 2.368 59 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 59 S C 2.063 176.570 174.600 -0.155 0.000 1.030 59 S CA 1.600 59.763 58.200 -0.062 0.000 0.999 59 S CB -0.502 62.691 63.200 -0.011 0.000 0.844 59 S HN 0.481 nan 8.310 nan 0.000 0.459 60 I N 0.448 120.882 120.570 -0.227 0.000 2.142 60 I HA -0.182 3.987 4.170 -0.000 0.000 0.240 60 I C 1.480 177.356 176.117 -0.402 0.000 1.078 60 I CA 1.543 62.616 61.300 -0.378 0.000 1.343 60 I CB -0.412 37.226 38.000 -0.603 0.000 1.046 60 I HN 0.238 nan 8.210 nan 0.000 0.405 61 F N -0.474 119.484 119.950 0.013 0.000 2.802 61 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 61 F C 2.326 178.060 175.800 -0.109 0.000 1.168 61 F CA 0.311 58.294 58.000 -0.030 0.000 1.433 61 F CB -0.303 38.691 39.000 -0.010 0.000 1.115 61 F HN -0.014 nan 8.300 nan 0.000 0.582 62 T N -1.570 112.923 114.554 -0.102 0.000 3.037 62 T HA -0.061 4.289 4.350 -0.000 0.000 0.251 62 T C 0.538 175.183 174.700 -0.092 0.000 1.079 62 T CA 0.016 62.007 62.100 -0.182 0.000 1.067 62 T CB -0.240 68.387 68.868 -0.401 0.000 0.948 62 T HN -0.001 nan 8.240 nan 0.000 0.496 63 D N 2.183 122.538 120.400 -0.075 0.000 2.342 63 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 63 D C 1.542 177.834 176.300 -0.014 0.000 1.278 63 D CA -0.088 53.885 54.000 -0.046 0.000 0.910 63 D CB 1.175 41.941 40.800 -0.058 0.000 1.079 63 D HN 0.553 nan 8.370 nan 0.000 0.496 64 Q N 2.819 122.614 119.800 -0.008 0.000 2.242 64 Q HA -0.249 4.090 4.340 -0.000 0.000 0.211 64 Q C 1.087 177.095 176.000 0.013 0.000 0.992 64 Q CA 1.056 56.862 55.803 0.006 0.000 0.889 64 Q CB -0.063 28.677 28.738 0.003 0.000 0.913 64 Q HN 0.404 nan 8.270 nan 0.000 0.422 65 L N 1.675 122.902 121.223 0.007 0.000 1.971 65 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 65 L C 1.769 178.652 176.870 0.022 0.000 1.083 65 L CA 2.222 57.069 54.840 0.011 0.000 0.753 65 L CB -0.497 41.564 42.059 0.003 0.000 0.893 65 L HN 0.366 nan 8.230 nan 0.000 0.436 66 K N -0.376 120.031 120.400 0.013 0.000 2.790 66 K HA -0.006 4.314 4.320 -0.000 0.000 0.229 66 K C 1.581 178.224 176.600 0.072 0.000 1.040 66 K CA 0.182 56.484 56.287 0.026 0.000 1.211 66 K CB -0.164 32.327 32.500 -0.016 0.000 1.002 66 K HN 0.188 nan 8.250 nan 0.000 0.479 67 R N 1.145 121.699 120.500 0.090 0.000 2.112 67 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 67 R C 0.642 177.053 176.300 0.185 0.000 1.080 67 R CA 0.804 57.000 56.100 0.159 0.000 0.996 67 R CB 0.169 30.521 30.300 0.087 0.000 0.902 67 R HN 0.330 nan 8.270 nan 0.000 0.449 68 N N 1.053 119.820 118.700 0.112 0.000 2.236 68 N HA 0.089 4.829 4.740 -0.000 0.000 0.196 68 N C 0.058 175.617 175.510 0.082 0.000 1.114 68 N CA -0.030 53.068 53.050 0.080 0.000 0.859 68 N CB 0.557 39.071 38.487 0.046 0.000 0.982 68 N HN 0.154 nan 8.380 nan 0.000 0.493 69 L N 1.131 122.422 121.223 0.113 0.000 2.483 69 L HA 0.063 4.403 4.340 -0.000 0.000 0.276 69 L C 1.319 178.254 176.870 0.109 0.000 1.213 69 L CA 0.090 54.990 54.840 0.101 0.000 0.843 69 L CB 0.123 42.247 42.059 0.109 0.000 1.107 69 L HN 0.020 nan 8.230 nan 0.000 0.487 70 S N -0.159 115.583 115.700 0.070 0.000 2.568 70 S HA 0.408 4.877 4.470 -0.000 0.000 0.232 70 S C 0.039 174.675 174.600 0.061 0.000 0.975 70 S CA -0.504 57.724 58.200 0.047 0.000 0.949 70 S CB 0.120 63.329 63.200 0.016 0.000 0.829 70 S HN 0.357 nan 8.310 nan 0.000 0.479 71 V N 2.229 122.199 119.914 0.093 0.000 2.817 71 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 71 V C -1.360 174.806 176.094 0.120 0.000 1.151 71 V CA -0.715 61.640 62.300 0.093 0.000 0.929 71 V CB 1.954 33.811 31.823 0.057 0.000 1.030 71 V HN 0.312 nan 8.190 nan 0.000 0.427 72 I N 4.063 124.720 120.570 0.144 0.000 2.498 72 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 72 I C -0.605 175.584 176.117 0.121 0.000 1.032 72 I CA -0.570 60.819 61.300 0.148 0.000 1.073 72 I CB 2.470 40.608 38.000 0.230 0.000 1.251 72 I HN 0.603 nan 8.210 nan 0.000 0.426 73 N N 6.761 125.512 118.700 0.085 0.000 2.362 73 N HA 0.627 5.367 4.740 -0.000 0.000 0.298 73 N C -0.756 174.793 175.510 0.063 0.000 1.048 73 N CA -0.509 52.576 53.050 0.059 0.000 0.858 73 N CB 2.796 41.304 38.487 0.035 0.000 1.218 73 N HN 0.398 nan 8.380 nan 0.000 0.488 74 L N -0.163 121.084 121.223 0.040 0.000 2.332 74 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 74 L C 0.846 177.688 176.870 -0.047 0.000 1.016 74 L CA -1.064 53.807 54.840 0.050 0.000 0.809 74 L CB 1.087 43.173 42.059 0.044 0.000 1.280 74 L HN 0.445 nan 8.230 nan 0.000 0.447 75 D N 2.937 123.258 120.400 -0.132 0.000 2.583 75 D HA -0.050 4.590 4.640 -0.000 0.000 0.232 75 D C -1.617 174.594 176.300 -0.149 0.000 1.128 75 D CA -0.821 53.081 54.000 -0.164 0.000 0.859 75 D CB 1.386 42.019 40.800 -0.278 0.000 1.169 75 D HN 0.323 nan 8.370 nan 0.000 0.481 76 P HA -0.115 nan 4.420 nan 0.000 0.228 76 P C 0.494 177.754 177.300 -0.067 0.000 1.151 76 P CA 0.740 63.802 63.100 -0.063 0.000 0.770 76 P CB 0.361 32.037 31.700 -0.040 0.000 0.786 77 E N -0.407 119.735 120.200 -0.096 0.000 2.489 77 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 77 E C 0.835 177.377 176.600 -0.096 0.000 1.057 77 E CA -0.031 56.320 56.400 -0.082 0.000 0.866 77 E CB -0.004 29.646 29.700 -0.083 0.000 0.916 77 E HN 0.311 nan 8.360 nan 0.000 0.500 78 I N 4.328 124.813 120.570 -0.141 0.000 2.389 78 I HA -0.037 4.133 4.170 -0.000 0.000 0.295 78 I C 0.670 176.776 176.117 -0.019 0.000 1.117 78 I CA -0.371 60.852 61.300 -0.128 0.000 1.317 78 I CB -0.716 37.150 38.000 -0.223 0.000 1.431 78 I HN -0.005 nan 8.210 nan 0.000 0.521 79 N N 8.745 127.458 118.700 0.022 0.000 2.475 79 N HA 0.091 4.830 4.740 -0.000 0.000 0.267 79 N C -2.117 173.477 175.510 0.140 0.000 1.169 79 N CA -1.128 51.962 53.050 0.067 0.000 0.947 79 N CB 1.263 39.783 38.487 0.055 0.000 1.061 79 N HN 0.205 nan 8.380 nan 0.000 0.466 80 P HA -0.221 nan 4.420 nan 0.000 0.216 80 P C 1.207 178.694 177.300 0.312 0.000 1.154 80 P CA 1.479 64.781 63.100 0.337 0.000 0.865 80 P CB 0.252 32.148 31.700 0.326 0.000 0.789 81 E N -0.614 119.706 120.200 0.199 0.000 2.051 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 81 E C 2.239 178.902 176.600 0.105 0.000 0.991 81 E CA 1.467 57.953 56.400 0.145 0.000 0.799 81 E CB -0.967 28.792 29.700 0.098 0.000 0.748 81 E HN 0.154 nan 8.360 nan 0.000 0.449 82 G N 0.516 109.378 108.800 0.103 0.000 2.440 82 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 82 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 82 G C 1.376 176.322 174.900 0.076 0.000 1.154 82 G CA 0.812 45.957 45.100 0.075 0.000 0.767 82 G HN 0.373 nan 8.290 nan 0.000 0.552 83 F N 1.792 121.734 119.950 -0.015 0.000 2.146 83 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 83 F C 2.371 178.064 175.800 -0.179 0.000 1.096 83 F CA 1.667 59.624 58.000 -0.072 0.000 1.275 83 F CB -0.310 38.628 39.000 -0.103 0.000 1.008 83 F HN 0.196 nan 8.300 nan 0.000 0.480 84 N N 1.046 119.620 118.700 -0.209 0.000 2.166 84 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 84 N C 2.047 177.453 175.510 -0.173 0.000 1.019 84 N CA 1.808 54.694 53.050 -0.272 0.000 0.856 84 N CB -0.265 38.260 38.487 0.063 0.000 0.993 84 N HN 0.431 nan 8.380 nan 0.000 0.426 85 I N 0.950 121.466 120.570 -0.090 0.000 2.226 85 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 85 I C 2.184 178.277 176.117 -0.040 0.000 1.100 85 I CA 0.790 62.064 61.300 -0.043 0.000 1.374 85 I CB -0.100 37.884 38.000 -0.027 0.000 1.057 85 I HN 0.161 nan 8.210 nan 0.000 0.413 86 L N -0.349 120.802 121.223 -0.120 0.000 2.109 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 86 L C 2.468 179.317 176.870 -0.035 0.000 1.086 86 L CA 0.642 55.447 54.840 -0.058 0.000 0.760 86 L CB -0.393 41.582 42.059 -0.141 0.000 0.910 86 L HN 0.274 nan 8.230 nan 0.000 0.437 87 L N -0.322 120.707 121.223 -0.322 0.000 2.056 87 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 87 L C 2.054 178.930 176.870 0.009 0.000 1.078 87 L CA 1.844 56.537 54.840 -0.246 0.000 0.749 87 L CB -0.630 41.136 42.059 -0.488 0.000 0.901 87 L HN 0.158 nan 8.230 nan 0.000 0.433 88 D N -0.754 119.641 120.400 -0.009 0.000 2.084 88 D HA -0.260 4.380 4.640 -0.000 0.000 0.194 88 D C 2.064 178.409 176.300 0.075 0.000 0.990 88 D CA 1.742 55.770 54.000 0.046 0.000 0.826 88 D CB -0.335 40.485 40.800 0.033 0.000 0.971 88 D HN 0.428 nan 8.370 nan 0.000 0.453 89 F N 1.371 121.306 119.950 -0.025 0.000 2.087 89 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 89 F C 2.336 178.129 175.800 -0.012 0.000 1.100 89 F CA 1.584 59.568 58.000 -0.026 0.000 1.226 89 F CB -0.506 38.462 39.000 -0.052 0.000 0.983 89 F HN -0.110 nan 8.300 nan 0.000 0.479 90 M N -1.089 118.290 119.600 -0.369 0.000 2.082 90 M HA -0.282 4.198 4.480 -0.000 0.000 0.258 90 M C 1.896 177.940 176.300 -0.427 0.000 1.069 90 M CA 2.037 57.064 55.300 -0.455 0.000 1.102 90 M CB -0.846 31.685 32.600 -0.115 0.000 1.336 90 M HN 0.232 nan 8.290 nan 0.000 0.404 91 Y N -0.638 119.522 120.300 -0.232 0.000 2.490 91 Y HA -0.018 4.532 4.550 -0.000 0.000 0.281 91 Y C 2.269 178.072 175.900 -0.162 0.000 1.174 91 Y CA 1.136 59.139 58.100 -0.162 0.000 1.295 91 Y CB 0.011 38.422 38.460 -0.082 0.000 1.062 91 Y HN 0.380 nan 8.280 nan 0.000 0.522 92 T N -7.503 107.002 114.554 -0.080 0.000 3.009 92 T HA 0.190 4.540 4.350 -0.000 0.000 0.267 92 T C 0.965 175.593 174.700 -0.120 0.000 0.942 92 T CA 0.509 62.568 62.100 -0.069 0.000 0.883 92 T CB -0.124 68.738 68.868 -0.011 0.000 1.192 92 T HN -0.025 nan 8.240 nan 0.000 0.524 93 S N 0.284 115.827 115.700 -0.263 0.000 2.857 93 S HA -0.157 4.312 4.470 -0.000 0.000 0.268 93 S C 0.237 174.864 174.600 0.044 0.000 1.297 93 S CA 0.972 59.053 58.200 -0.199 0.000 1.280 93 S CB -1.183 61.958 63.200 -0.099 0.000 1.562 93 S HN 0.802 nan 8.310 nan 0.000 0.661 94 R N 0.190 120.734 120.500 0.074 0.000 2.460 94 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 94 R C -0.782 175.649 176.300 0.219 0.000 0.968 94 R CA -0.657 55.523 56.100 0.133 0.000 0.889 94 R CB 1.309 31.643 30.300 0.057 0.000 1.123 94 R HN 0.154 nan 8.270 nan 0.000 0.455 95 L N 2.955 124.270 121.223 0.154 0.000 2.319 95 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 95 L C -1.084 175.767 176.870 -0.032 0.000 1.005 95 L CA -0.241 54.632 54.840 0.055 0.000 0.828 95 L CB 1.366 43.363 42.059 -0.103 0.000 1.227 95 L HN 0.558 nan 8.230 nan 0.000 0.415 96 N N 6.037 124.724 118.700 -0.021 0.000 2.414 96 N HA 0.571 5.311 4.740 -0.000 0.000 0.256 96 N C -1.313 174.158 175.510 -0.066 0.000 1.029 96 N CA -0.348 52.679 53.050 -0.038 0.000 0.948 96 N CB 0.853 39.336 38.487 -0.007 0.000 1.102 96 N HN 0.475 nan 8.380 nan 0.000 0.496 97 L N 2.215 123.377 121.223 -0.102 0.000 2.365 97 L HA 0.571 4.910 4.340 -0.000 0.000 0.273 97 L C 0.053 176.894 176.870 -0.048 0.000 1.000 97 L CA -0.880 53.896 54.840 -0.106 0.000 0.819 97 L CB 1.888 43.811 42.059 -0.227 0.000 1.284 97 L HN 0.351 nan 8.230 nan 0.000 0.418 98 R N 1.056 121.550 120.500 -0.010 0.000 2.664 98 R HA 0.223 4.563 4.340 -0.000 0.000 0.286 98 R C 0.451 176.779 176.300 0.046 0.000 0.967 98 R CA -0.739 55.375 56.100 0.024 0.000 0.933 98 R CB 2.387 32.701 30.300 0.023 0.000 1.146 98 R HN 0.655 nan 8.270 nan 0.000 0.468 99 E N 1.309 121.551 120.200 0.070 0.000 2.333 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 99 E C 1.339 177.974 176.600 0.058 0.000 1.010 99 E CA 1.429 57.879 56.400 0.084 0.000 0.841 99 E CB 0.070 29.814 29.700 0.073 0.000 0.757 99 E HN 0.851 nan 8.360 nan 0.000 0.508 100 G N 0.149 108.975 108.800 0.043 0.000 2.796 100 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 100 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 100 G C 1.000 175.918 174.900 0.031 0.000 1.146 100 G CA 0.345 45.465 45.100 0.034 0.000 0.779 100 G HN 0.294 nan 8.290 nan 0.000 0.535 101 N N 0.036 118.753 118.700 0.028 0.000 2.171 101 N HA 0.115 4.854 4.740 -0.000 0.000 0.212 101 N C 1.543 177.062 175.510 0.015 0.000 1.184 101 N CA -0.504 52.560 53.050 0.022 0.000 0.888 101 N CB 0.113 38.612 38.487 0.020 0.000 1.038 101 N HN 0.113 nan 8.380 nan 0.000 0.517 102 I N 1.247 121.830 120.570 0.021 0.000 2.099 102 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 102 I C 1.611 177.740 176.117 0.019 0.000 1.066 102 I CA 1.425 62.735 61.300 0.015 0.000 1.324 102 I CB -0.365 37.673 38.000 0.063 0.000 1.037 102 I HN 0.044 nan 8.210 nan 0.000 0.401 103 M N 0.900 120.519 119.600 0.032 0.000 2.106 103 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 103 M C 2.447 178.758 176.300 0.019 0.000 1.068 103 M CA 2.042 57.357 55.300 0.026 0.000 1.100 103 M CB -1.954 30.661 32.600 0.026 0.000 1.351 103 M HN 0.396 nan 8.290 nan 0.000 0.404 104 A N -0.177 122.654 122.820 0.019 0.000 1.908 104 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 104 A C 2.482 180.078 177.584 0.021 0.000 1.181 104 A CA 1.907 53.956 52.037 0.021 0.000 0.627 104 A CB -0.992 18.023 19.000 0.025 0.000 0.818 104 A HN 0.311 nan 8.150 nan 0.000 0.445 105 V N -0.008 119.912 119.914 0.009 0.000 2.295 105 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 105 V C 2.663 178.751 176.094 -0.010 0.000 1.049 105 V CA 2.372 64.667 62.300 -0.008 0.000 1.024 105 V CB -0.772 31.024 31.823 -0.044 0.000 0.648 105 V HN 0.589 nan 8.190 nan 0.000 0.447 106 M N -0.136 119.458 119.600 -0.010 0.000 2.080 106 M HA -0.181 4.298 4.480 -0.000 0.000 0.260 106 M C 2.436 178.743 176.300 0.012 0.000 1.068 106 M CA 2.247 57.542 55.300 -0.008 0.000 1.109 106 M CB -0.687 31.914 32.600 0.001 0.000 1.342 106 M HN 0.401 nan 8.290 nan 0.000 0.405 107 A N 0.230 123.062 122.820 0.021 0.000 1.883 107 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 107 A C 2.212 179.834 177.584 0.063 0.000 1.186 107 A CA 2.463 54.520 52.037 0.033 0.000 0.624 107 A CB -1.304 17.709 19.000 0.022 0.000 0.822 107 A HN 0.526 nan 8.150 nan 0.000 0.444 108 T N 0.326 114.922 114.554 0.070 0.000 2.777 108 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 108 T C 2.204 177.000 174.700 0.159 0.000 1.040 108 T CA 1.539 63.719 62.100 0.132 0.000 1.141 108 T CB -0.513 68.435 68.868 0.133 0.000 0.868 108 T HN 0.610 nan 8.240 nan 0.000 0.444 109 A N 1.896 124.761 122.820 0.074 0.000 1.933 109 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 109 A C 2.326 179.934 177.584 0.040 0.000 1.175 109 A CA 1.275 53.334 52.037 0.037 0.000 0.628 109 A CB -0.634 18.347 19.000 -0.031 0.000 0.814 109 A HN 0.269 nan 8.150 nan 0.000 0.444 110 M N -1.758 117.872 119.600 0.049 0.000 2.108 110 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 110 M C 2.170 178.508 176.300 0.063 0.000 1.066 110 M CA 1.662 56.986 55.300 0.041 0.000 1.107 110 M CB -1.358 31.270 32.600 0.045 0.000 1.356 110 M HN 0.664 nan 8.290 nan 0.000 0.406 111 Y N 1.057 121.345 120.300 -0.020 0.000 2.145 111 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 111 Y C 1.996 177.858 175.900 -0.063 0.000 1.145 111 Y CA 1.621 59.701 58.100 -0.034 0.000 1.148 111 Y CB -0.545 37.903 38.460 -0.020 0.000 0.981 111 Y HN 0.149 nan 8.280 nan 0.000 0.507 112 L N 0.581 121.709 121.223 -0.158 0.000 2.610 112 L HA -0.070 4.269 4.340 -0.000 0.000 0.232 112 L C 0.378 177.135 176.870 -0.188 0.000 1.149 112 L CA 0.780 55.449 54.840 -0.284 0.000 0.872 112 L CB -0.604 41.421 42.059 -0.056 0.000 0.992 112 L HN 0.304 nan 8.230 nan 0.000 0.447 113 Q N 0.061 119.790 119.800 -0.119 0.000 2.454 113 Q HA -0.180 4.160 4.340 -0.000 0.000 0.307 113 Q C -0.222 175.773 176.000 -0.009 0.000 1.430 113 Q CA 0.565 56.329 55.803 -0.065 0.000 0.786 113 Q CB -1.344 27.345 28.738 -0.083 0.000 1.115 113 Q HN 0.490 nan 8.270 nan 0.000 0.389 114 M N 0.166 119.769 119.600 0.005 0.000 2.634 114 M HA 0.142 4.622 4.480 -0.000 0.000 0.211 114 M C 0.549 176.859 176.300 0.016 0.000 1.019 114 M CA -0.283 55.041 55.300 0.040 0.000 0.834 114 M CB 0.798 33.416 32.600 0.030 0.000 1.376 114 M HN 0.064 nan 8.290 nan 0.000 0.465 115 E N 0.168 120.371 120.200 0.005 0.000 2.058 115 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 115 E C 1.307 177.852 176.600 -0.092 0.000 0.997 115 E CA 1.917 58.273 56.400 -0.074 0.000 0.801 115 E CB -0.048 29.556 29.700 -0.159 0.000 0.746 115 E HN 0.595 nan 8.360 nan 0.000 0.450 116 H N -0.962 118.093 119.070 -0.024 0.000 2.353 116 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 116 H C 2.017 177.310 175.328 -0.057 0.000 1.090 116 H CA 1.417 57.451 56.048 -0.024 0.000 1.327 116 H CB -0.236 29.526 29.762 -0.000 0.000 1.383 116 H HN -0.014 nan 8.280 nan 0.000 0.508 117 V N -0.082 119.844 119.914 0.019 0.000 2.407 117 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 117 V C 2.335 178.369 176.094 -0.101 0.000 1.055 117 V CA 1.362 63.579 62.300 -0.139 0.000 1.049 117 V CB -0.435 31.195 31.823 -0.321 0.000 0.662 117 V HN 0.268 nan 8.190 nan 0.000 0.455 118 V N 0.306 120.182 119.914 -0.063 0.000 2.343 118 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 118 V C 2.288 178.366 176.094 -0.027 0.000 1.051 118 V CA 2.481 64.755 62.300 -0.044 0.000 1.036 118 V CB -0.614 31.188 31.823 -0.034 0.000 0.654 118 V HN 0.633 nan 8.190 nan 0.000 0.451 119 D N -0.493 119.890 120.400 -0.029 0.000 2.144 119 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 119 D C 2.156 178.462 176.300 0.011 0.000 0.984 119 D CA 1.662 55.652 54.000 -0.016 0.000 0.834 119 D CB -0.023 40.755 40.800 -0.036 0.000 0.955 119 D HN 0.399 nan 8.370 nan 0.000 0.465 120 T N -1.074 113.486 114.554 0.009 0.000 2.821 120 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 120 T C 2.169 176.900 174.700 0.051 0.000 1.046 120 T CA 1.040 63.154 62.100 0.024 0.000 1.139 120 T CB -0.543 68.319 68.868 -0.009 0.000 0.871 120 T HN 0.296 nan 8.240 nan 0.000 0.454 121 C N 1.088 120.398 119.300 0.018 0.000 2.429 121 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 121 C C 2.867 177.940 174.990 0.138 0.000 1.262 121 C CA 0.403 59.462 59.018 0.067 0.000 1.733 121 C CB -0.932 26.810 27.740 0.003 0.000 2.010 121 C HN 0.535 nan 8.230 nan 0.000 0.483 122 R N 1.485 122.028 120.500 0.071 0.000 2.080 122 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 122 R C 2.253 178.594 176.300 0.067 0.000 1.137 122 R CA 2.101 58.235 56.100 0.057 0.000 0.943 122 R CB -0.411 29.904 30.300 0.024 0.000 0.846 122 R HN 0.525 nan 8.270 nan 0.000 0.431 123 K N -0.513 119.931 120.400 0.072 0.000 2.152 123 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 123 K C 1.894 178.551 176.600 0.094 0.000 1.048 123 K CA 1.636 57.963 56.287 0.067 0.000 0.933 123 K CB -0.304 32.237 32.500 0.068 0.000 0.721 123 K HN 0.175 nan 8.250 nan 0.000 0.447 124 F N 1.385 121.329 119.950 -0.010 0.000 2.084 124 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 124 F C 1.669 177.465 175.800 -0.007 0.000 1.111 124 F CA 1.426 59.421 58.000 -0.008 0.000 1.224 124 F CB -0.227 38.766 39.000 -0.013 0.000 0.991 124 F HN -0.053 nan 8.300 nan 0.000 0.471 125 I N 0.464 121.009 120.570 -0.042 0.000 2.335 125 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 125 I C 2.107 178.130 176.117 -0.156 0.000 1.129 125 I CA 1.322 62.541 61.300 -0.135 0.000 1.402 125 I CB -0.591 37.412 38.000 0.006 0.000 1.069 125 I HN 0.111 nan 8.210 nan 0.000 0.424 126 K N 0.743 121.083 120.400 -0.099 0.000 2.442 126 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 126 K C 1.848 178.381 176.600 -0.112 0.000 1.044 126 K CA 1.198 57.436 56.287 -0.081 0.000 0.948 126 K CB 0.013 32.488 32.500 -0.041 0.000 0.762 126 K HN 0.403 nan 8.250 nan 0.000 0.472 127 A N 0.350 123.057 122.820 -0.188 0.000 1.988 127 A HA 0.153 4.473 4.320 -0.000 0.000 0.201 127 A C 1.152 178.583 177.584 -0.254 0.000 1.410 127 A CA 0.139 52.063 52.037 -0.189 0.000 0.832 127 A CB 0.315 19.207 19.000 -0.180 0.000 0.981 127 A HN 0.055 nan 8.150 nan 0.000 0.492 128 S N 0.000 115.428 115.700 -0.452 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 57.941 58.200 -0.431 0.000 1.107 128 S CB 0.000 62.733 63.200 -0.778 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517