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 3f7n_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWMMP NMDGLELLKT IRADGAMSAL PVLMVTALAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.533 177.584 -0.085 0.000 1.274 2 A CA 0.000 51.833 52.037 -0.341 0.000 0.836 2 A CB 0.000 18.369 19.000 -1.052 0.000 0.831 3 D N 0.758 121.139 120.400 -0.033 0.000 2.472 3 D HA 0.145 4.784 4.640 -0.000 0.000 0.248 3 D C 0.837 177.238 176.300 0.169 0.000 1.174 3 D CA 0.260 54.281 54.000 0.036 0.000 0.883 3 D CB 0.808 41.623 40.800 0.025 0.000 1.149 3 D HN 0.343 nan 8.370 nan 0.000 0.488 4 K N 2.938 123.372 120.400 0.057 0.000 2.504 4 K HA -0.036 4.283 4.320 -0.000 0.000 0.195 4 K C 0.809 177.516 176.600 0.179 0.000 1.036 4 K CA 0.461 56.758 56.287 0.017 0.000 0.984 4 K CB 0.310 32.692 32.500 -0.197 0.000 0.788 4 K HN 0.532 nan 8.250 nan 0.000 0.488 5 E N 0.564 120.850 120.200 0.144 0.000 2.479 5 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 5 E C 0.236 176.931 176.600 0.159 0.000 1.049 5 E CA -0.291 56.188 56.400 0.133 0.000 0.870 5 E CB -0.182 29.554 29.700 0.060 0.000 0.944 5 E HN 0.064 nan 8.360 nan 0.000 0.492 6 L N 2.186 123.539 121.223 0.218 0.000 2.640 6 L HA -0.080 4.260 4.340 -0.000 0.000 0.280 6 L C 0.355 177.314 176.870 0.148 0.000 1.229 6 L CA 0.778 55.691 54.840 0.121 0.000 0.919 6 L CB 0.233 42.330 42.059 0.063 0.000 1.168 6 L HN -0.211 nan 8.230 nan 0.000 0.496 7 K N 5.116 125.528 120.400 0.021 0.000 2.262 7 K HA 0.274 4.594 4.320 -0.000 0.000 0.282 7 K C -1.154 175.509 176.600 0.105 0.000 1.066 7 K CA -0.458 55.866 56.287 0.060 0.000 0.901 7 K CB 0.331 32.742 32.500 -0.148 0.000 1.089 7 K HN 0.437 nan 8.250 nan 0.000 0.476 8 F N 3.825 123.889 119.950 0.189 0.000 2.399 8 F HA 0.334 4.860 4.527 -0.001 0.000 0.334 8 F C -0.017 175.978 175.800 0.326 0.000 1.097 8 F CA -0.907 57.230 58.000 0.229 0.000 1.076 8 F CB 1.075 40.115 39.000 0.067 0.000 1.162 8 F HN 0.317 nan 8.300 nan 0.000 0.495 9 L N 3.998 125.430 121.223 0.348 0.000 2.305 9 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 9 L C -1.134 175.806 176.870 0.118 0.000 1.013 9 L CA -0.567 54.332 54.840 0.099 0.000 0.819 9 L CB 1.418 43.270 42.059 -0.345 0.000 1.227 9 L HN 0.330 nan 8.230 nan 0.000 0.417 10 V N 6.072 126.049 119.914 0.105 0.000 2.357 10 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 10 V C -0.507 175.611 176.094 0.039 0.000 1.018 10 V CA -0.618 61.734 62.300 0.085 0.000 0.841 10 V CB 1.625 33.501 31.823 0.087 0.000 0.991 10 V HN 0.500 nan 8.190 nan 0.000 0.437 11 V N 4.186 124.113 119.914 0.022 0.000 2.444 11 V HA 0.685 4.805 4.120 -0.000 0.000 0.294 11 V C -0.554 175.549 176.094 0.015 0.000 1.022 11 V CA -0.368 61.934 62.300 0.002 0.000 0.850 11 V CB 1.674 33.480 31.823 -0.029 0.000 0.992 11 V HN 0.931 nan 8.190 nan 0.000 0.426 12 D N 2.558 122.971 120.400 0.022 0.000 2.706 12 D HA 0.125 4.764 4.640 -0.000 0.000 0.227 12 D C -0.453 175.866 176.300 0.030 0.000 1.233 12 D CA -0.271 53.749 54.000 0.033 0.000 0.768 12 D CB 2.791 43.619 40.800 0.047 0.000 1.490 12 D HN 0.630 nan 8.370 nan 0.000 0.458 13 D N 0.774 121.194 120.400 0.033 0.000 2.355 13 D HA -0.030 4.610 4.640 -0.000 0.000 0.218 13 D C -0.228 176.088 176.300 0.027 0.000 1.004 13 D CA 0.485 54.502 54.000 0.028 0.000 0.880 13 D CB 0.355 41.173 40.800 0.030 0.000 0.911 13 D HN 0.334 nan 8.370 nan 0.000 0.528 14 E N 0.517 120.736 120.200 0.031 0.000 2.113 14 E HA 0.204 4.553 4.350 -0.000 0.000 0.273 14 E C 0.736 177.352 176.600 0.028 0.000 0.924 14 E CA -0.332 56.084 56.400 0.027 0.000 0.764 14 E CB 1.747 31.463 29.700 0.028 0.000 1.104 14 E HN 0.062 nan 8.360 nan 0.000 0.406 15 S N 1.796 117.510 115.700 0.022 0.000 2.400 15 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 15 S C 1.760 176.374 174.600 0.022 0.000 1.025 15 S CA 1.485 59.699 58.200 0.023 0.000 0.993 15 S CB -0.289 62.922 63.200 0.018 0.000 0.808 15 S HN 0.441 nan 8.310 nan 0.000 0.478 16 T N 2.629 117.193 114.554 0.017 0.000 2.746 16 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 16 T C 1.864 176.575 174.700 0.019 0.000 1.039 16 T CA 1.611 63.718 62.100 0.011 0.000 1.142 16 T CB -0.347 68.522 68.868 0.002 0.000 0.866 16 T HN 0.272 nan 8.240 nan 0.000 0.444 17 M N 1.001 120.622 119.600 0.034 0.000 2.132 17 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 17 M C 2.270 178.616 176.300 0.077 0.000 1.065 17 M CA 1.389 56.727 55.300 0.063 0.000 1.122 17 M CB -1.052 31.598 32.600 0.082 0.000 1.365 17 M HN 0.215 nan 8.290 nan 0.000 0.411 18 R N -0.700 119.835 120.500 0.058 0.000 2.081 18 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 18 R C 2.365 178.694 176.300 0.049 0.000 1.131 18 R CA 1.303 57.436 56.100 0.055 0.000 0.960 18 R CB -0.416 29.910 30.300 0.044 0.000 0.856 18 R HN 0.337 nan 8.270 nan 0.000 0.436 19 R N 0.926 121.448 120.500 0.037 0.000 2.081 19 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 19 R C 2.250 178.566 176.300 0.027 0.000 1.131 19 R CA 1.205 57.321 56.100 0.027 0.000 0.960 19 R CB -0.204 30.106 30.300 0.017 0.000 0.856 19 R HN 0.151 nan 8.270 nan 0.000 0.436 20 I N -0.206 120.382 120.570 0.029 0.000 2.127 20 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 20 I C 2.121 178.281 176.117 0.071 0.000 1.075 20 I CA 1.344 62.660 61.300 0.027 0.000 1.334 20 I CB -0.237 37.761 38.000 -0.004 0.000 1.040 20 I HN 0.047 nan 8.210 nan 0.000 0.405 21 V N 0.595 120.574 119.914 0.109 0.000 2.307 21 V HA -0.272 3.847 4.120 -0.000 0.000 0.245 21 V C 2.599 178.707 176.094 0.023 0.000 1.045 21 V CA 1.901 64.261 62.300 0.099 0.000 1.024 21 V CB -0.823 31.057 31.823 0.095 0.000 0.651 21 V HN 0.408 nan 8.190 nan 0.000 0.449 22 R N 0.397 120.910 120.500 0.022 0.000 2.083 22 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 22 R C 2.128 178.429 176.300 0.001 0.000 1.137 22 R CA 2.427 58.530 56.100 0.005 0.000 0.951 22 R CB -0.342 29.973 30.300 0.025 0.000 0.851 22 R HN 0.604 nan 8.270 nan 0.000 0.434 23 N N 0.071 118.778 118.700 0.012 0.000 2.188 23 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 23 N C 1.785 177.300 175.510 0.008 0.000 1.018 23 N CA 1.171 54.226 53.050 0.008 0.000 0.858 23 N CB -0.047 38.444 38.487 0.007 0.000 0.989 23 N HN 0.159 nan 8.380 nan 0.000 0.426 24 L N 0.368 121.603 121.223 0.019 0.000 2.046 24 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 24 L C 1.995 178.871 176.870 0.010 0.000 1.077 24 L CA 0.968 55.824 54.840 0.027 0.000 0.747 24 L CB -0.466 41.635 42.059 0.070 0.000 0.896 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 L N -0.196 121.007 121.223 -0.034 0.000 2.042 25 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 25 L C 2.719 179.609 176.870 0.033 0.000 1.076 25 L CA 1.440 56.249 54.840 -0.051 0.000 0.749 25 L CB -0.528 41.370 42.059 -0.268 0.000 0.893 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 K N 0.414 120.816 120.400 0.004 0.000 2.032 26 K HA -0.286 4.033 4.320 -0.000 0.000 0.209 26 K C 2.080 178.669 176.600 -0.019 0.000 1.048 26 K CA 1.961 58.248 56.287 -0.000 0.000 0.927 26 K CB -0.023 32.477 32.500 0.001 0.000 0.712 26 K HN 0.086 nan 8.250 nan 0.000 0.441 27 E N 0.861 121.055 120.200 -0.009 0.000 2.118 27 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 27 E C 1.679 178.259 176.600 -0.034 0.000 0.992 27 E CA 1.253 57.643 56.400 -0.016 0.000 0.804 27 E CB -0.137 29.562 29.700 -0.001 0.000 0.741 27 E HN 0.418 nan 8.360 nan 0.000 0.458 28 L N -1.285 119.927 121.223 -0.018 0.000 2.610 28 L HA 0.187 4.526 4.340 -0.000 0.000 0.232 28 L C 1.404 178.099 176.870 -0.292 0.000 1.149 28 L CA 0.513 55.325 54.840 -0.047 0.000 0.872 28 L CB -0.092 42.050 42.059 0.138 0.000 0.992 28 L HN 0.472 nan 8.230 nan 0.000 0.447 29 G N -0.534 108.102 108.800 -0.274 0.000 2.163 29 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.213 29 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.213 29 G C -0.064 174.578 174.900 -0.429 0.000 0.991 29 G CA -0.638 44.241 45.100 -0.369 0.000 0.653 29 G HN 0.159 nan 8.290 nan 0.000 0.518 30 F N 1.602 121.515 119.950 -0.062 0.000 2.361 30 F HA 0.508 5.034 4.527 -0.001 0.000 0.364 30 F C 1.025 176.796 175.800 -0.049 0.000 1.120 30 F CA -1.083 56.886 58.000 -0.052 0.000 1.102 30 F CB 1.165 40.066 39.000 -0.165 0.000 1.183 30 F HN -0.070 nan 8.300 nan 0.000 0.476 31 N N 1.229 120.017 118.700 0.147 0.000 2.220 31 N HA -0.041 4.698 4.740 -0.000 0.000 0.195 31 N C 0.037 175.617 175.510 0.116 0.000 1.123 31 N CA 0.112 53.219 53.050 0.094 0.000 0.874 31 N CB 0.226 38.742 38.487 0.049 0.000 0.995 31 N HN 0.350 nan 8.380 nan 0.000 0.498 32 N N 1.637 120.439 118.700 0.171 0.000 2.807 32 N HA 0.140 4.879 4.740 -0.000 0.000 0.259 32 N C -1.431 174.211 175.510 0.219 0.000 1.149 32 N CA 0.094 53.237 53.050 0.156 0.000 1.042 32 N CB 0.063 38.632 38.487 0.137 0.000 1.367 32 N HN -0.217 nan 8.380 nan 0.000 0.516 33 V N 2.377 122.400 119.914 0.182 0.000 2.623 33 V HA 0.454 4.573 4.120 -0.000 0.000 0.304 33 V C -0.431 175.778 176.094 0.191 0.000 1.054 33 V CA -0.852 61.577 62.300 0.216 0.000 0.882 33 V CB 2.077 33.979 31.823 0.132 0.000 1.002 33 V HN 0.339 nan 8.190 nan 0.000 0.424 34 E N 2.528 122.883 120.200 0.259 0.000 2.359 34 E HA 0.658 5.008 4.350 -0.000 0.000 0.266 34 E C -1.019 175.675 176.600 0.157 0.000 0.920 34 E CA -0.774 55.756 56.400 0.215 0.000 0.788 34 E CB 2.938 32.825 29.700 0.312 0.000 1.279 34 E HN 0.706 nan 8.360 nan 0.000 0.438 35 E N -0.018 120.242 120.200 0.100 0.000 2.244 35 E HA 0.748 5.098 4.350 -0.000 0.000 0.266 35 E C -1.149 175.468 176.600 0.028 0.000 0.914 35 E CA -1.016 55.420 56.400 0.059 0.000 0.794 35 E CB 2.284 32.016 29.700 0.053 0.000 1.210 35 E HN 0.476 nan 8.360 nan 0.000 0.414 36 A N 1.208 124.032 122.820 0.007 0.000 2.515 36 A HA 0.294 4.613 4.320 -0.000 0.000 0.298 36 A C 0.124 177.708 177.584 -0.001 0.000 1.059 36 A CA -0.657 51.374 52.037 -0.010 0.000 0.698 36 A CB 1.121 20.091 19.000 -0.049 0.000 1.289 36 A HN 0.842 nan 8.150 nan 0.000 0.404 37 E N 0.377 120.577 120.200 0.001 0.000 2.452 37 E HA 0.212 4.562 4.350 -0.000 0.000 0.197 37 E C -0.172 176.431 176.600 0.006 0.000 1.022 37 E CA 0.828 57.232 56.400 0.008 0.000 0.890 37 E CB 0.033 29.739 29.700 0.011 0.000 0.918 37 E HN 0.709 nan 8.360 nan 0.000 0.496 38 D N -2.020 118.378 120.400 -0.004 0.000 2.713 38 D HA 0.174 4.814 4.640 -0.000 0.000 0.306 38 D C 0.792 177.078 176.300 -0.023 0.000 1.299 38 D CA -0.303 53.694 54.000 -0.006 0.000 0.823 38 D CB 0.205 41.006 40.800 0.002 0.000 1.353 38 D HN -0.127 nan 8.370 nan 0.000 0.447 39 G N -0.668 108.116 108.800 -0.027 0.000 2.422 39 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 39 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 39 G C 1.257 176.130 174.900 -0.046 0.000 1.140 39 G CA 1.058 46.130 45.100 -0.047 0.000 0.775 39 G HN 0.286 nan 8.290 nan 0.000 0.545 40 V N 1.096 120.992 119.914 -0.031 0.000 2.307 40 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 40 V C 2.506 178.583 176.094 -0.029 0.000 1.045 40 V CA 2.185 64.469 62.300 -0.027 0.000 1.024 40 V CB -0.418 31.395 31.823 -0.016 0.000 0.651 40 V HN 0.354 nan 8.190 nan 0.000 0.449 41 D N 0.315 120.700 120.400 -0.024 0.000 2.116 41 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 41 D C 2.131 178.403 176.300 -0.046 0.000 0.998 41 D CA 1.795 55.781 54.000 -0.024 0.000 0.836 41 D CB -0.203 40.588 40.800 -0.015 0.000 0.951 41 D HN 0.369 nan 8.370 nan 0.000 0.449 42 A N 0.122 122.904 122.820 -0.064 0.000 1.865 42 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 42 A C 2.520 180.032 177.584 -0.120 0.000 1.191 42 A CA 1.518 53.489 52.037 -0.110 0.000 0.623 42 A CB -1.029 17.907 19.000 -0.108 0.000 0.826 42 A HN 0.374 nan 8.150 nan 0.000 0.444 43 L N -0.510 120.662 121.223 -0.084 0.000 2.079 43 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 43 L C 2.361 179.202 176.870 -0.048 0.000 1.081 43 L CA 1.756 56.554 54.840 -0.069 0.000 0.752 43 L CB -0.714 41.314 42.059 -0.053 0.000 0.896 43 L HN 0.519 nan 8.230 nan 0.000 0.433 44 N N -0.277 118.402 118.700 -0.036 0.000 2.069 44 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 44 N C 1.775 177.286 175.510 0.002 0.000 1.031 44 N CA 1.153 54.196 53.050 -0.012 0.000 0.852 44 N CB -0.000 38.484 38.487 -0.005 0.000 1.018 44 N HN 0.313 nan 8.380 nan 0.000 0.423 45 K N 0.827 121.211 120.400 -0.025 0.000 2.057 45 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 45 K C 2.047 178.669 176.600 0.037 0.000 1.050 45 K CA 0.818 57.110 56.287 0.008 0.000 0.935 45 K CB -0.218 32.230 32.500 -0.086 0.000 0.715 45 K HN 0.186 nan 8.250 nan 0.000 0.439 46 L N 1.635 122.790 121.223 -0.113 0.000 2.042 46 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 46 L C 2.971 179.886 176.870 0.076 0.000 1.076 46 L CA 1.329 56.146 54.840 -0.039 0.000 0.749 46 L CB -0.619 41.376 42.059 -0.107 0.000 0.893 46 L HN 0.363 nan 8.230 nan 0.000 0.432 47 Q N 0.777 120.598 119.800 0.035 0.000 2.170 47 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 47 Q C 2.044 178.081 176.000 0.061 0.000 0.976 47 Q CA 1.841 57.667 55.803 0.037 0.000 0.858 47 Q CB -0.120 28.628 28.738 0.016 0.000 0.907 47 Q HN 0.485 nan 8.270 nan 0.000 0.433 48 A N 0.755 123.631 122.820 0.092 0.000 2.015 48 A HA 0.265 4.584 4.320 -0.000 0.000 0.219 48 A C 1.149 178.787 177.584 0.090 0.000 1.163 48 A CA 1.417 53.511 52.037 0.094 0.000 0.646 48 A CB -0.730 18.341 19.000 0.117 0.000 0.806 48 A HN 0.785 nan 8.150 nan 0.000 0.448 49 G N -4.279 104.603 108.800 0.138 0.000 2.619 49 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 49 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 49 G C 0.886 175.781 174.900 -0.007 0.000 1.256 49 G CA 0.326 45.474 45.100 0.080 0.000 0.826 49 G HN 2.044 nan 8.290 nan 0.000 0.619 50 G N -1.366 107.411 108.800 -0.040 0.000 2.234 50 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.235 50 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.235 50 G C 0.597 175.376 174.900 -0.200 0.000 0.997 50 G CA 0.924 45.934 45.100 -0.150 0.000 0.623 50 G HN 1.725 nan 8.290 nan 0.000 0.514 51 Y N 0.669 120.961 120.300 -0.014 0.000 2.411 51 Y HA 0.436 4.986 4.550 -0.000 0.000 0.333 51 Y C 1.661 177.526 175.900 -0.058 0.000 1.186 51 Y CA 1.172 59.255 58.100 -0.028 0.000 1.381 51 Y CB 1.546 39.992 38.460 -0.024 0.000 1.273 51 Y HN 0.147 nan 8.280 nan 0.000 0.546 52 G N 1.856 110.687 108.800 0.052 0.000 3.274 52 G HA2 0.183 4.143 3.960 -0.000 0.000 0.250 52 G HA3 0.183 4.143 3.960 -0.000 0.000 0.250 52 G C -0.960 173.904 174.900 -0.060 0.000 1.024 52 G CA 0.173 45.257 45.100 -0.026 0.000 0.840 52 G HN 0.413 nan 8.290 nan 0.000 0.522 53 F N 0.377 120.154 119.950 -0.289 0.000 2.654 53 F HA 0.539 5.065 4.527 -0.001 0.000 0.314 53 F C -1.427 174.250 175.800 -0.206 0.000 1.116 53 F CA -0.956 56.818 58.000 -0.377 0.000 1.017 53 F CB 1.999 40.439 39.000 -0.932 0.000 1.285 53 F HN -0.126 nan 8.300 nan 0.000 0.448 54 V N 6.297 126.201 119.914 -0.016 0.000 2.540 54 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 54 V C -0.342 175.854 176.094 0.171 0.000 1.035 54 V CA -0.669 61.665 62.300 0.057 0.000 0.873 54 V CB 1.906 33.672 31.823 -0.094 0.000 0.992 54 V HN 0.541 nan 8.190 nan 0.000 0.428 55 I N 3.534 124.228 120.570 0.207 0.000 2.406 55 I HA 0.593 4.762 4.170 -0.000 0.000 0.290 55 I C -0.104 176.033 176.117 0.034 0.000 0.999 55 I CA -0.087 61.295 61.300 0.137 0.000 1.124 55 I CB 1.892 39.983 38.000 0.152 0.000 1.289 55 I HN 0.615 nan 8.210 nan 0.000 0.441 56 S N 4.144 119.831 115.700 -0.022 0.000 2.547 56 S HA 0.321 4.790 4.470 -0.000 0.000 0.281 56 S C -0.903 173.669 174.600 -0.048 0.000 1.118 56 S CA -0.681 57.495 58.200 -0.041 0.000 0.947 56 S CB 1.729 64.885 63.200 -0.074 0.000 1.053 56 S HN 0.664 nan 8.310 nan 0.000 0.482 57 D N 2.136 122.532 120.400 -0.007 0.000 2.363 57 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 57 D C 0.552 176.904 176.300 0.088 0.000 1.236 57 D CA -0.184 53.838 54.000 0.037 0.000 0.927 57 D CB 0.377 41.211 40.800 0.055 0.000 1.150 57 D HN 0.575 nan 8.370 nan 0.000 0.458 58 W N 1.779 123.038 121.300 -0.069 0.000 2.848 58 W HA 0.190 4.849 4.660 -0.002 0.000 0.288 58 W C 0.273 176.779 176.519 -0.021 0.000 1.060 58 W CA 0.094 57.412 57.345 -0.045 0.000 1.712 58 W CB -0.384 29.053 29.460 -0.038 0.000 1.155 58 W HN 0.316 nan 8.180 nan 0.000 0.540 59 M N 2.527 122.327 119.600 0.333 0.000 2.429 59 M HA 0.128 4.608 4.480 -0.000 0.000 0.334 59 M C -0.628 175.748 176.300 0.127 0.000 1.560 59 M CA 1.153 56.570 55.300 0.194 0.000 1.291 59 M CB -0.109 32.525 32.600 0.056 0.000 1.754 59 M HN -0.158 nan 8.290 nan 0.000 0.456 60 M N 4.112 123.785 119.600 0.120 0.000 2.470 60 M HA 0.528 5.008 4.480 -0.000 0.000 0.285 60 M C -2.488 173.846 176.300 0.057 0.000 1.213 60 M CA -1.786 53.556 55.300 0.071 0.000 0.901 60 M CB 2.591 35.224 32.600 0.054 0.000 1.718 60 M HN 0.271 nan 8.290 nan 0.000 0.469 61 P HA 0.382 nan 4.420 nan 0.000 0.274 61 P C -0.331 176.982 177.300 0.022 0.000 1.256 61 P CA 0.093 63.211 63.100 0.030 0.000 0.795 61 P CB 0.562 32.275 31.700 0.023 0.000 1.038 62 N N -2.172 116.539 118.700 0.017 0.000 1.710 62 N HA -0.209 4.530 4.740 -0.000 0.000 0.213 62 N C 0.136 175.648 175.510 0.004 0.000 1.023 62 N CA 1.933 54.988 53.050 0.009 0.000 4.075 62 N CB -1.095 37.394 38.487 0.004 0.000 0.686 62 N HN 0.622 nan 8.380 nan 0.000 0.276 63 M N 1.681 121.282 119.600 0.002 0.000 2.274 63 M HA 0.181 4.660 4.480 -0.000 0.000 0.272 63 M C -1.631 174.665 176.300 -0.007 0.000 1.053 63 M CA -0.581 54.714 55.300 -0.009 0.000 0.978 63 M CB 1.476 34.060 32.600 -0.027 0.000 1.836 63 M HN 0.212 nan 8.290 nan 0.000 0.484 64 D N 3.043 123.445 120.400 0.004 0.000 2.371 64 D HA 0.306 4.946 4.640 -0.000 0.000 0.242 64 D C 1.121 177.360 176.300 -0.102 0.000 1.218 64 D CA 0.224 54.233 54.000 0.015 0.000 0.945 64 D CB 0.702 41.578 40.800 0.128 0.000 1.137 64 D HN 0.664 nan 8.370 nan 0.000 0.464 65 G N -0.401 108.309 108.800 -0.150 0.000 2.448 65 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 65 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 65 G C 1.417 176.044 174.900 -0.455 0.000 1.135 65 G CA 0.176 45.129 45.100 -0.247 0.000 0.784 65 G HN 0.472 nan 8.290 nan 0.000 0.543 66 L N 0.045 120.785 121.223 -0.806 0.000 2.027 66 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 66 L C 2.840 179.488 176.870 -0.369 0.000 1.074 66 L CA 1.281 55.659 54.840 -0.771 0.000 0.745 66 L CB -0.189 41.272 42.059 -0.997 0.000 0.898 66 L HN 0.190 nan 8.230 nan 0.000 0.433 67 E N -0.141 119.903 120.200 -0.261 0.000 2.110 67 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 67 E C 2.037 178.555 176.600 -0.137 0.000 0.988 67 E CA 1.038 57.349 56.400 -0.149 0.000 0.804 67 E CB -0.296 29.350 29.700 -0.091 0.000 0.745 67 E HN 0.337 nan 8.360 nan 0.000 0.458 68 L N 1.068 122.200 121.223 -0.152 0.000 2.017 68 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 68 L C 2.364 179.149 176.870 -0.142 0.000 1.073 68 L CA 1.374 56.135 54.840 -0.132 0.000 0.745 68 L CB -0.798 41.185 42.059 -0.128 0.000 0.894 68 L HN 0.134 nan 8.230 nan 0.000 0.432 69 L N -0.225 120.890 121.223 -0.180 0.000 2.012 69 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 69 L C 2.450 179.237 176.870 -0.138 0.000 1.073 69 L CA 1.943 56.682 54.840 -0.168 0.000 0.748 69 L CB -0.832 41.105 42.059 -0.204 0.000 0.891 69 L HN 0.271 nan 8.230 nan 0.000 0.431 70 K N -1.131 119.185 120.400 -0.140 0.000 2.063 70 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 70 K C 1.879 178.428 176.600 -0.085 0.000 1.048 70 K CA 1.963 58.187 56.287 -0.105 0.000 0.928 70 K CB -0.437 32.003 32.500 -0.101 0.000 0.713 70 K HN 0.448 nan 8.250 nan 0.000 0.442 71 T N 1.684 116.186 114.554 -0.086 0.000 2.708 71 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 71 T C 1.935 176.594 174.700 -0.069 0.000 1.037 71 T CA 1.134 63.193 62.100 -0.070 0.000 1.146 71 T CB -0.199 68.628 68.868 -0.068 0.000 0.865 71 T HN 0.126 nan 8.240 nan 0.000 0.435 72 I N 0.585 121.106 120.570 -0.082 0.000 2.163 72 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 72 I C 2.864 178.936 176.117 -0.075 0.000 1.085 72 I CA 1.199 62.450 61.300 -0.082 0.000 1.347 72 I CB -0.261 37.677 38.000 -0.103 0.000 1.044 72 I HN 0.063 nan 8.210 nan 0.000 0.408 73 R N 0.657 121.109 120.500 -0.080 0.000 2.148 73 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 73 R C 2.119 178.385 176.300 -0.055 0.000 1.103 73 R CA 1.404 57.461 56.100 -0.071 0.000 0.983 73 R CB -0.519 29.736 30.300 -0.074 0.000 0.874 73 R HN 0.380 nan 8.270 nan 0.000 0.451 74 A N 0.557 123.346 122.820 -0.052 0.000 2.132 74 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 74 A C 0.678 178.240 177.584 -0.037 0.000 1.154 74 A CA 0.000 52.012 52.037 -0.042 0.000 0.753 74 A CB 0.065 19.041 19.000 -0.040 0.000 0.826 74 A HN 0.061 nan 8.150 nan 0.000 0.469 75 D N 0.069 120.445 120.400 -0.040 0.000 2.316 75 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 75 D C 1.363 177.645 176.300 -0.031 0.000 1.171 75 D CA 0.516 54.496 54.000 -0.034 0.000 0.856 75 D CB 1.418 42.196 40.800 -0.036 0.000 1.090 75 D HN 0.094 nan 8.370 nan 0.000 0.476 76 G N 3.175 111.960 108.800 -0.025 0.000 2.462 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 76 G C 1.311 176.198 174.900 -0.021 0.000 1.121 76 G CA 0.934 46.021 45.100 -0.022 0.000 0.758 76 G HN 0.589 nan 8.290 nan 0.000 0.559 77 A N 0.462 123.271 122.820 -0.019 0.000 2.119 77 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 77 A C 1.991 179.564 177.584 -0.019 0.000 1.152 77 A CA 1.491 53.519 52.037 -0.015 0.000 0.708 77 A CB -0.261 18.733 19.000 -0.010 0.000 0.805 77 A HN 0.669 nan 8.150 nan 0.000 0.460 78 M N -2.439 117.144 119.600 -0.029 0.000 3.056 78 M HA 0.204 4.684 4.480 -0.000 0.000 0.457 78 M C 0.898 177.165 176.300 -0.054 0.000 1.407 78 M CA 0.585 55.862 55.300 -0.038 0.000 0.797 78 M CB -0.104 32.473 32.600 -0.038 0.000 1.522 78 M HN 0.146 nan 8.290 nan 0.000 0.531 79 S N 1.009 116.680 115.700 -0.048 0.000 2.419 79 S HA 0.013 4.483 4.470 -0.000 0.000 0.233 79 S C 1.538 176.100 174.600 -0.065 0.000 1.016 79 S CA 1.178 59.346 58.200 -0.054 0.000 0.974 79 S CB -0.312 62.862 63.200 -0.043 0.000 0.786 79 S HN 0.670 nan 8.310 nan 0.000 0.492 80 A N 0.251 123.033 122.820 -0.064 0.000 2.387 80 A HA 0.548 4.868 4.320 -0.000 0.000 0.234 80 A C 0.467 177.988 177.584 -0.105 0.000 1.253 80 A CA -0.563 51.429 52.037 -0.074 0.000 0.894 80 A CB -0.245 18.723 19.000 -0.053 0.000 0.963 80 A HN 0.431 nan 8.150 nan 0.000 0.508 81 L N 1.758 122.912 121.223 -0.115 0.000 2.601 81 L HA 0.193 4.533 4.340 -0.000 0.000 0.277 81 L C -2.394 174.319 176.870 -0.262 0.000 1.219 81 L CA -1.418 53.326 54.840 -0.161 0.000 0.915 81 L CB 0.043 42.022 42.059 -0.134 0.000 1.160 81 L HN 0.029 nan 8.230 nan 0.000 0.494 82 P HA 0.113 nan 4.420 nan 0.000 0.267 82 P C -1.267 175.612 177.300 -0.702 0.000 1.205 82 P CA 0.013 62.708 63.100 -0.675 0.000 0.765 82 P CB 0.659 31.621 31.700 -1.231 0.000 0.828 83 V N 4.989 124.623 119.914 -0.466 0.000 2.409 83 V HA 0.230 4.350 4.120 -0.000 0.000 0.290 83 V C -0.267 175.710 176.094 -0.194 0.000 1.017 83 V CA -0.688 61.434 62.300 -0.296 0.000 0.841 83 V CB 1.542 33.246 31.823 -0.198 0.000 1.003 83 V HN 0.348 nan 8.190 nan 0.000 0.426 84 L N 6.623 127.797 121.223 -0.081 0.000 2.257 84 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 84 L C -0.026 176.800 176.870 -0.073 0.000 1.044 84 L CA 0.044 54.881 54.840 -0.006 0.000 0.810 84 L CB 1.135 43.282 42.059 0.146 0.000 1.193 84 L HN 0.496 nan 8.230 nan 0.000 0.425 85 M N 5.797 125.315 119.600 -0.138 0.000 2.185 85 M HA 0.330 4.810 4.480 -0.000 0.000 0.357 85 M C -0.679 175.414 176.300 -0.345 0.000 1.260 85 M CA -0.189 54.954 55.300 -0.262 0.000 1.124 85 M CB 1.061 33.419 32.600 -0.403 0.000 1.600 85 M HN 0.325 nan 8.290 nan 0.000 0.467 86 V N 2.689 122.440 119.914 -0.271 0.000 2.398 86 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 86 V C -0.151 175.868 176.094 -0.125 0.000 1.014 86 V CA -0.437 61.710 62.300 -0.254 0.000 0.838 86 V CB 1.635 33.291 31.823 -0.278 0.000 1.018 86 V HN 0.988 nan 8.190 nan 0.000 0.432 87 T N 2.665 117.147 114.554 -0.119 0.000 2.894 87 T HA 0.624 4.974 4.350 -0.000 0.000 0.309 87 T C 0.923 175.647 174.700 0.040 0.000 1.208 87 T CA 0.467 62.557 62.100 -0.018 0.000 1.016 87 T CB 2.100 70.969 68.868 0.002 0.000 1.192 87 T HN 0.649 nan 8.240 nan 0.000 0.491 88 A N 3.248 126.095 122.820 0.046 0.000 2.121 88 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 88 A C 1.062 178.659 177.584 0.023 0.000 1.154 88 A CA 0.606 52.669 52.037 0.042 0.000 0.679 88 A CB -0.744 18.268 19.000 0.019 0.000 0.795 88 A HN 0.744 nan 8.150 nan 0.000 0.458 89 L N -0.091 121.124 121.223 -0.012 0.000 2.500 89 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 89 L C 1.175 178.100 176.870 0.091 0.000 1.149 89 L CA 0.051 54.855 54.840 -0.061 0.000 0.897 89 L CB 0.842 42.716 42.059 -0.308 0.000 1.178 89 L HN 0.292 nan 8.230 nan 0.000 0.473 90 A N 3.683 126.520 122.820 0.028 0.000 2.419 90 A HA 0.181 4.501 4.320 -0.000 0.000 0.233 90 A C 0.727 178.302 177.584 -0.015 0.000 1.217 90 A CA -0.268 51.797 52.037 0.048 0.000 0.944 90 A CB 0.237 19.262 19.000 0.041 0.000 1.025 90 A HN 0.629 nan 8.150 nan 0.000 0.524 91 K N 0.824 121.197 120.400 -0.044 0.000 2.258 91 K HA 0.177 4.497 4.320 -0.000 0.000 0.264 91 K C 0.377 176.935 176.600 -0.070 0.000 1.007 91 K CA -0.463 55.791 56.287 -0.055 0.000 0.941 91 K CB 0.679 33.142 32.500 -0.062 0.000 0.966 91 K HN -0.079 nan 8.250 nan 0.000 0.480 92 K N 1.851 122.214 120.400 -0.062 0.000 2.147 92 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 92 K C 1.501 178.068 176.600 -0.056 0.000 1.049 92 K CA 1.413 57.657 56.287 -0.072 0.000 0.936 92 K CB 0.060 32.530 32.500 -0.051 0.000 0.722 92 K HN 0.513 nan 8.250 nan 0.000 0.446 93 E N 0.894 121.076 120.200 -0.031 0.000 2.150 93 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 93 E C 1.617 178.243 176.600 0.044 0.000 0.985 93 E CA 0.547 56.948 56.400 0.001 0.000 0.814 93 E CB -0.193 29.509 29.700 0.003 0.000 0.752 93 E HN 0.303 nan 8.360 nan 0.000 0.466 94 N N 0.904 119.613 118.700 0.015 0.000 2.084 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 94 N C 2.160 177.811 175.510 0.236 0.000 1.030 94 N CA 0.822 53.936 53.050 0.107 0.000 0.849 94 N CB -0.311 38.108 38.487 -0.112 0.000 1.012 94 N HN 0.220 nan 8.380 nan 0.000 0.423 95 I N 1.252 121.767 120.570 -0.092 0.000 2.226 95 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 95 I C 2.129 178.177 176.117 -0.115 0.000 1.100 95 I CA 0.874 61.938 61.300 -0.394 0.000 1.374 95 I CB -0.232 37.435 38.000 -0.555 0.000 1.057 95 I HN 0.026 nan 8.210 nan 0.000 0.413 96 I N 0.798 121.343 120.570 -0.042 0.000 2.163 96 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 96 I C 2.844 178.989 176.117 0.048 0.000 1.085 96 I CA 1.490 62.789 61.300 -0.001 0.000 1.347 96 I CB -0.550 37.450 38.000 0.001 0.000 1.044 96 I HN 0.198 nan 8.210 nan 0.000 0.408 97 A N 0.733 123.621 122.820 0.113 0.000 1.883 97 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 97 A C 2.523 180.152 177.584 0.074 0.000 1.186 97 A CA 2.198 54.312 52.037 0.128 0.000 0.624 97 A CB -0.941 18.217 19.000 0.262 0.000 0.822 97 A HN 0.462 nan 8.150 nan 0.000 0.444 98 A N -0.405 122.497 122.820 0.137 0.000 1.898 98 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 98 A C 2.525 180.142 177.584 0.055 0.000 1.181 98 A CA 1.996 54.075 52.037 0.071 0.000 0.620 98 A CB -1.047 18.139 19.000 0.310 0.000 0.819 98 A HN 1.056 nan 8.150 nan 0.000 0.442 99 A N -0.981 121.877 122.820 0.064 0.000 1.858 99 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 99 A C 2.113 179.698 177.584 0.002 0.000 1.190 99 A CA 1.713 53.765 52.037 0.025 0.000 0.617 99 A CB -0.559 18.440 19.000 -0.001 0.000 0.827 99 A HN 0.473 nan 8.150 nan 0.000 0.443 100 Q N -0.617 119.184 119.800 0.001 0.000 2.170 100 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 100 Q C 2.203 178.190 176.000 -0.021 0.000 0.976 100 Q CA 1.508 57.306 55.803 -0.008 0.000 0.858 100 Q CB -0.649 28.089 28.738 -0.001 0.000 0.907 100 Q HN 0.674 nan 8.270 nan 0.000 0.433 101 A N -0.491 122.310 122.820 -0.031 0.000 2.206 101 A HA 0.261 4.580 4.320 -0.000 0.000 0.211 101 A C 1.409 178.955 177.584 -0.063 0.000 1.158 101 A CA 1.190 53.192 52.037 -0.058 0.000 0.761 101 A CB -0.091 18.852 19.000 -0.095 0.000 0.801 101 A HN 0.437 nan 8.150 nan 0.000 0.473 102 G N -2.377 106.394 108.800 -0.048 0.000 2.159 102 G HA2 0.211 4.171 3.960 -0.000 0.000 0.170 102 G HA3 0.211 4.171 3.960 -0.000 0.000 0.170 102 G C 0.328 175.193 174.900 -0.058 0.000 1.007 102 G CA -0.006 45.062 45.100 -0.053 0.000 0.672 102 G HN 1.494 nan 8.290 nan 0.000 0.507 103 A N 0.451 123.247 122.820 -0.040 0.000 2.565 103 A HA 0.582 4.902 4.320 -0.000 0.000 0.237 103 A C 1.601 179.166 177.584 -0.031 0.000 1.053 103 A CA 1.381 53.400 52.037 -0.030 0.000 0.755 103 A CB 0.309 19.339 19.000 0.050 0.000 0.980 103 A HN 1.036 nan 8.150 nan 0.000 0.506 104 S N 1.179 116.838 115.700 -0.068 0.000 2.436 104 S HA 0.315 4.785 4.470 -0.000 0.000 0.228 104 S C 0.989 175.578 174.600 -0.018 0.000 1.014 104 S CA 0.874 59.031 58.200 -0.072 0.000 0.950 104 S CB -0.028 63.077 63.200 -0.158 0.000 0.784 104 S HN 1.459 nan 8.310 nan 0.000 0.504 105 G N -0.810 107.997 108.800 0.011 0.000 2.550 105 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 105 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 105 G C -2.276 172.699 174.900 0.125 0.000 1.402 105 G CA -0.687 44.448 45.100 0.058 0.000 0.784 105 G HN 0.120 nan 8.290 nan 0.000 0.482 106 Y N -0.053 120.234 120.300 -0.021 0.000 2.323 106 Y HA 0.522 5.074 4.550 0.003 0.000 0.322 106 Y C -1.123 174.761 175.900 -0.026 0.000 1.133 106 Y CA -0.738 57.357 58.100 -0.008 0.000 1.093 106 Y CB 1.972 40.446 38.460 0.023 0.000 1.203 106 Y HN 0.479 nan 8.280 nan 0.000 0.427 107 V N 6.639 126.550 119.914 -0.005 0.000 2.495 107 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 107 V C -0.637 175.463 176.094 0.009 0.000 1.031 107 V CA -0.898 61.387 62.300 -0.025 0.000 0.871 107 V CB 1.721 33.380 31.823 -0.273 0.000 0.988 107 V HN 0.540 nan 8.190 nan 0.000 0.432 108 V N 5.141 125.147 119.914 0.153 0.000 2.432 108 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 108 V C 0.364 176.585 176.094 0.213 0.000 1.043 108 V CA -0.843 61.568 62.300 0.185 0.000 0.925 108 V CB 1.223 33.165 31.823 0.198 0.000 0.985 108 V HN 0.801 nan 8.190 nan 0.000 0.466 109 K N 6.121 126.649 120.400 0.215 0.000 2.270 109 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 109 K C -2.214 174.468 176.600 0.136 0.000 1.023 109 K CA -1.182 55.260 56.287 0.259 0.000 0.955 109 K CB 0.524 33.144 32.500 0.200 0.000 0.975 109 K HN 0.508 nan 8.250 nan 0.000 0.471 110 P HA 0.123 nan 4.420 nan 0.000 0.278 110 P C -1.077 176.293 177.300 0.118 0.000 1.238 110 P CA -0.280 62.843 63.100 0.039 0.000 0.794 110 P CB 0.384 32.061 31.700 -0.038 0.000 0.955 111 F N -1.359 118.599 119.950 0.013 0.000 2.577 111 F HA 0.682 5.209 4.527 -0.001 0.000 0.318 111 F C 0.232 176.038 175.800 0.010 0.000 1.065 111 F CA -1.075 56.934 58.000 0.015 0.000 0.929 111 F CB 0.954 39.964 39.000 0.017 0.000 1.237 111 F HN 0.327 nan 8.300 nan 0.000 0.468 112 T N -0.967 113.677 114.554 0.149 0.000 2.874 112 T HA 0.559 4.908 4.350 -0.000 0.000 0.281 112 T C 1.077 175.880 174.700 0.171 0.000 0.994 112 T CA -0.219 61.920 62.100 0.065 0.000 1.015 112 T CB 1.484 70.391 68.868 0.064 0.000 1.028 112 T HN 1.042 nan 8.240 nan 0.000 0.523 113 A N 1.244 124.116 122.820 0.086 0.000 1.908 113 A HA 0.120 4.439 4.320 -0.000 0.000 0.218 113 A C 2.626 180.277 177.584 0.111 0.000 1.181 113 A CA 1.971 54.075 52.037 0.110 0.000 0.627 113 A CB -1.565 17.466 19.000 0.052 0.000 0.818 113 A HN 1.258 nan 8.150 nan 0.000 0.445 114 A N -1.166 121.705 122.820 0.085 0.000 1.902 114 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 114 A C 2.313 179.944 177.584 0.078 0.000 1.181 114 A CA 2.302 54.381 52.037 0.070 0.000 0.623 114 A CB -1.296 17.736 19.000 0.053 0.000 0.818 114 A HN 0.429 nan 8.150 nan 0.000 0.443 115 T N 0.051 114.669 114.554 0.106 0.000 2.684 115 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 115 T C 1.848 176.581 174.700 0.055 0.000 1.036 115 T CA 1.634 63.791 62.100 0.094 0.000 1.148 115 T CB -0.388 68.564 68.868 0.140 0.000 0.863 115 T HN 0.307 nan 8.240 nan 0.000 0.436 116 L N 1.169 122.446 121.223 0.089 0.000 2.017 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 116 L C 2.514 179.370 176.870 -0.023 0.000 1.073 116 L CA 1.934 56.761 54.840 -0.022 0.000 0.745 116 L CB -0.563 41.517 42.059 0.036 0.000 0.894 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 E N -0.603 119.614 120.200 0.029 0.000 2.085 117 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 117 E C 1.964 178.575 176.600 0.019 0.000 0.994 117 E CA 1.626 58.046 56.400 0.034 0.000 0.801 117 E CB -0.082 29.655 29.700 0.063 0.000 0.743 117 E HN 0.650 nan 8.360 nan 0.000 0.453 118 E N -0.021 120.192 120.200 0.022 0.000 2.051 118 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 118 E C 2.124 178.718 176.600 -0.011 0.000 0.991 118 E CA 1.037 57.448 56.400 0.019 0.000 0.799 118 E CB 0.112 29.829 29.700 0.028 0.000 0.748 118 E HN 0.043 nan 8.360 nan 0.000 0.449 119 K N 0.569 120.949 120.400 -0.032 0.000 2.167 119 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 119 K C 2.192 178.726 176.600 -0.110 0.000 1.052 119 K CA 0.587 56.845 56.287 -0.049 0.000 0.956 119 K CB -0.339 32.136 32.500 -0.042 0.000 0.735 119 K HN 0.168 nan 8.250 nan 0.000 0.451 120 L N 1.386 122.496 121.223 -0.187 0.000 2.012 120 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 120 L C 1.942 178.437 176.870 -0.624 0.000 1.073 120 L CA 1.222 55.795 54.840 -0.446 0.000 0.748 120 L CB -0.497 41.282 42.059 -0.467 0.000 0.891 120 L HN 0.185 nan 8.230 nan 0.000 0.431 121 N N 0.061 118.621 118.700 -0.232 0.000 2.223 121 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 121 N C 1.732 177.258 175.510 0.027 0.000 1.016 121 N CA 1.104 54.163 53.050 0.015 0.000 0.863 121 N CB -0.182 38.381 38.487 0.127 0.000 0.983 121 N HN 0.326 nan 8.380 nan 0.000 0.429 122 K N 0.945 121.334 120.400 -0.018 0.000 2.097 122 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 122 K C 1.946 178.558 176.600 0.019 0.000 1.049 122 K CA 0.843 57.139 56.287 0.014 0.000 0.933 122 K CB -0.046 32.458 32.500 0.007 0.000 0.717 122 K HN 0.084 nan 8.250 nan 0.000 0.442 123 I N 0.382 120.932 120.570 -0.034 0.000 2.202 123 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 123 I C 1.884 178.078 176.117 0.129 0.000 1.091 123 I CA 0.883 62.191 61.300 0.013 0.000 1.368 123 I CB -0.330 37.689 38.000 0.032 0.000 1.058 123 I HN 0.063 nan 8.210 nan 0.000 0.410 124 F N 1.439 121.488 119.950 0.165 0.000 2.091 124 F HA -0.275 4.252 4.527 0.000 0.000 0.299 124 F C 2.641 178.497 175.800 0.093 0.000 1.103 124 F CA 1.865 59.949 58.000 0.140 0.000 1.228 124 F CB -1.208 37.872 39.000 0.134 0.000 0.984 124 F HN 0.134 nan 8.300 nan 0.000 0.477 125 E N 1.012 121.374 120.200 0.270 0.000 2.058 125 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 125 E C 2.124 178.794 176.600 0.116 0.000 0.997 125 E CA 1.773 58.270 56.400 0.161 0.000 0.801 125 E CB -0.287 29.486 29.700 0.122 0.000 0.746 125 E HN 0.116 nan 8.360 nan 0.000 0.450 126 K N 0.046 120.505 120.400 0.098 0.000 2.103 126 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 126 K C 1.756 178.396 176.600 0.067 0.000 1.048 126 K CA 1.595 57.921 56.287 0.065 0.000 0.930 126 K CB -0.264 32.263 32.500 0.045 0.000 0.716 126 K HN 0.328 nan 8.250 nan 0.000 0.444 127 L N -0.930 120.351 121.223 0.097 0.000 2.607 127 L HA 0.247 4.587 4.340 -0.000 0.000 0.228 127 L C 0.853 177.775 176.870 0.086 0.000 1.123 127 L CA 0.221 55.111 54.840 0.083 0.000 0.890 127 L CB 0.032 42.146 42.059 0.092 0.000 1.103 127 L HN 0.517 nan 8.230 nan 0.000 0.468 128 G N 0.741 109.600 108.800 0.098 0.000 2.198 128 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 128 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 128 G C 0.231 175.177 174.900 0.077 0.000 1.025 128 G CA 0.352 45.499 45.100 0.078 0.000 0.769 128 G HN 0.271 nan 8.290 nan 0.000 0.507 129 M N 0.000 119.670 119.600 0.117 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.338 55.300 0.063 0.000 0.988 129 M CB 0.000 32.676 32.600 0.126 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411