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 3d7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVcP NSNcISHAEP VSSSFAVRKR ANDIALKcKY cEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 T N 0.089 114.665 114.554 0.036 0.000 2.822 2 T HA -0.175 4.175 4.350 0.001 0.000 0.270 2 T C 1.368 176.126 174.700 0.096 0.000 1.064 2 T CA 1.951 64.076 62.100 0.041 0.000 1.131 2 T CB -0.421 68.454 68.868 0.012 0.000 0.858 2 T HN 0.506 nan 8.240 nan 0.000 0.483 3 H N 0.975 120.046 119.070 0.002 0.000 2.650 3 H HA -0.088 4.468 4.556 0.001 0.000 0.297 3 H C 0.055 175.384 175.328 0.001 0.000 1.038 3 H CA 1.199 57.248 56.048 0.002 0.000 1.103 3 H CB 0.129 29.893 29.762 0.003 0.000 1.451 3 H HN 0.357 nan 8.280 nan 0.000 0.680 4 D N -1.241 119.223 120.400 0.108 0.000 2.350 4 D HA 0.331 4.972 4.640 0.001 0.000 0.238 4 D C -0.552 175.764 176.300 0.026 0.000 0.989 4 D CA -0.502 53.506 54.000 0.013 0.000 0.921 4 D CB 2.150 42.918 40.800 -0.053 0.000 1.297 4 D HN 0.288 nan 8.370 nan 0.000 0.490 5 N N -0.148 118.558 118.700 0.011 0.000 3.533 5 N HA 0.442 5.183 4.740 0.001 0.000 0.283 5 N C -1.652 173.859 175.510 0.002 0.000 1.320 5 N CA -0.614 52.443 53.050 0.011 0.000 0.767 5 N CB 0.894 39.390 38.487 0.015 0.000 3.539 5 N HN 0.286 nan 8.380 nan 0.000 0.417 6 K N 0.563 120.964 120.400 0.001 0.000 2.609 6 K HA 0.242 4.562 4.320 0.001 0.000 0.261 6 K C -0.811 175.785 176.600 -0.005 0.000 0.945 6 K CA -0.224 56.061 56.287 -0.005 0.000 0.898 6 K CB 0.808 33.303 32.500 -0.007 0.000 1.349 6 K HN 0.398 nan 8.250 nan 0.000 0.420 7 L N 1.940 123.158 121.223 -0.008 0.000 2.044 7 L HA -0.014 4.327 4.340 0.001 0.000 0.205 7 L C 0.686 177.549 176.870 -0.010 0.000 1.075 7 L CA 1.226 56.061 54.840 -0.008 0.000 0.747 7 L CB 0.106 42.160 42.059 -0.009 0.000 0.903 7 L HN 0.688 nan 8.230 nan 0.000 0.435 8 Q N -0.535 119.257 119.800 -0.012 0.000 2.272 8 Q HA 0.301 4.641 4.340 0.001 0.000 0.192 8 Q C -0.248 175.743 176.000 -0.015 0.000 1.059 8 Q CA -0.302 55.493 55.803 -0.014 0.000 1.084 8 Q CB 0.919 29.647 28.738 -0.016 0.000 1.139 8 Q HN 0.068 nan 8.270 nan 0.000 0.593 9 V N 0.676 120.580 119.914 -0.016 0.000 4.181 9 V HA -0.185 3.936 4.120 0.001 0.000 0.409 9 V C 0.069 176.159 176.094 -0.006 0.000 0.653 9 V CA 0.615 62.905 62.300 -0.016 0.000 1.746 9 V CB -1.505 30.305 31.823 -0.022 0.000 2.149 9 V HN 0.746 nan 8.190 nan 0.000 0.486 10 E N 2.510 122.709 120.200 -0.002 0.000 3.769 10 E HA 0.890 5.241 4.350 0.001 0.000 0.318 10 E C 0.506 177.116 176.600 0.017 0.000 0.894 10 E CA -0.436 55.966 56.400 0.002 0.000 1.973 10 E CB 1.130 30.829 29.700 -0.001 0.000 1.858 10 E HN 1.522 nan 8.360 nan 0.000 0.628 11 A N 0.452 123.287 122.820 0.025 0.000 2.188 11 A HA 0.291 4.612 4.320 0.001 0.000 0.243 11 A C -1.120 176.516 177.584 0.087 0.000 1.509 11 A CA -0.572 51.500 52.037 0.059 0.000 1.574 11 A CB -0.939 18.102 19.000 0.069 0.000 1.049 11 A HN 0.362 nan 8.150 nan 0.000 0.850 12 I N -1.774 118.841 120.570 0.076 0.000 2.493 12 I HA 0.848 5.018 4.170 0.001 0.000 0.298 12 I C 0.082 176.270 176.117 0.118 0.000 0.998 12 I CA -1.465 59.895 61.300 0.100 0.000 1.137 12 I CB 1.227 39.252 38.000 0.042 0.000 1.310 12 I HN 0.534 nan 8.210 nan 0.000 0.445 13 K N 2.633 123.137 120.400 0.173 0.000 2.622 13 K HA -0.173 4.148 4.320 0.001 0.000 0.591 13 K C -0.312 176.316 176.600 0.047 0.000 2.573 13 K CA 0.570 56.923 56.287 0.109 0.000 1.991 13 K CB 0.315 32.852 32.500 0.061 0.000 2.708 13 K HN 1.053 nan 8.250 nan 0.000 0.211 14 R N 1.615 122.110 120.500 -0.007 0.000 2.480 14 R HA 0.324 4.665 4.340 0.001 0.000 0.303 14 R C 0.203 176.479 176.300 -0.040 0.000 0.985 14 R CA 0.577 56.645 56.100 -0.054 0.000 1.051 14 R CB 0.390 30.633 30.300 -0.094 0.000 0.935 14 R HN 0.731 nan 8.270 nan 0.000 0.410 15 G N 1.899 110.680 108.800 -0.032 0.000 2.380 15 G HA2 0.123 4.083 3.960 0.001 0.000 0.305 15 G HA3 0.123 4.083 3.960 0.001 0.000 0.305 15 G C -0.902 174.020 174.900 0.036 0.000 1.672 15 G CA -0.677 44.419 45.100 -0.006 0.000 0.904 15 G HN 0.677 nan 8.290 nan 0.000 0.686 16 T N -0.918 113.682 114.554 0.076 0.000 2.761 16 T HA 0.645 4.996 4.350 0.001 0.000 0.296 16 T C 0.643 175.384 174.700 0.069 0.000 0.934 16 T CA 0.080 62.246 62.100 0.110 0.000 1.091 16 T CB 1.085 70.067 68.868 0.189 0.000 0.896 16 T HN 1.823 nan 8.240 nan 0.000 0.515 17 V N 1.228 121.176 119.914 0.057 0.000 3.126 17 V HA 0.865 4.985 4.120 0.001 0.000 0.314 17 V C 0.067 176.183 176.094 0.038 0.000 1.138 17 V CA -1.427 60.898 62.300 0.041 0.000 1.034 17 V CB 1.205 33.052 31.823 0.039 0.000 1.075 17 V HN 0.942 nan 8.190 nan 0.000 0.442 18 I N -0.985 119.603 120.570 0.030 0.000 4.202 18 I HA 0.939 5.109 4.170 0.001 0.000 0.242 18 I C -0.348 175.805 176.117 0.060 0.000 1.483 18 I CA -0.342 60.979 61.300 0.035 0.000 1.007 18 I CB 0.608 38.619 38.000 0.018 0.000 1.638 18 I HN 0.809 nan 8.210 nan 0.000 0.682 19 D N -1.483 118.970 120.400 0.088 0.000 2.602 19 D HA 0.251 4.892 4.640 0.001 0.000 0.215 19 D C -1.762 174.705 176.300 0.278 0.000 1.148 19 D CA -0.050 54.046 54.000 0.159 0.000 0.764 19 D CB 0.243 41.203 40.800 0.266 0.000 2.364 19 D HN 0.854 nan 8.370 nan 0.000 0.484 20 H N 1.033 120.112 119.070 0.015 0.000 3.665 20 H HA -0.079 4.478 4.556 0.001 0.000 0.316 20 H C -0.657 174.684 175.328 0.021 0.000 0.870 20 H CA 0.879 56.938 56.048 0.018 0.000 0.947 20 H CB -0.892 28.879 29.762 0.015 0.000 1.453 20 H HN 0.320 nan 8.280 nan 0.000 0.339 21 I N 4.382 125.005 120.570 0.088 0.000 2.548 21 I HA 0.305 4.476 4.170 0.001 0.000 0.287 21 I C -2.141 174.018 176.117 0.070 0.000 1.103 21 I CA -2.194 59.153 61.300 0.077 0.000 1.049 21 I CB 2.521 40.554 38.000 0.056 0.000 1.232 21 I HN 0.210 nan 8.210 nan 0.000 0.429 22 P HA -0.166 nan 4.420 nan 0.000 0.273 22 P C -0.380 176.960 177.300 0.067 0.000 1.193 22 P CA 0.062 63.207 63.100 0.075 0.000 0.777 22 P CB 0.539 32.292 31.700 0.088 0.000 0.803 23 A N 2.492 125.347 122.820 0.058 0.000 2.409 23 A HA 0.133 4.454 4.320 0.001 0.000 0.262 23 A C 1.013 178.635 177.584 0.065 0.000 1.113 23 A CA -0.127 51.941 52.037 0.052 0.000 0.790 23 A CB -0.247 18.776 19.000 0.039 0.000 1.046 23 A HN 0.626 nan 8.150 nan 0.000 0.496 24 Q N -0.364 119.479 119.800 0.073 0.000 2.481 24 Q HA -0.163 4.178 4.340 0.001 0.000 0.258 24 Q C -0.122 175.945 176.000 0.111 0.000 0.961 24 Q CA 1.025 56.884 55.803 0.094 0.000 1.121 24 Q CB -0.866 27.917 28.738 0.076 0.000 1.503 24 Q HN 0.753 nan 8.270 nan 0.000 0.544 25 I N -1.654 118.981 120.570 0.109 0.000 3.171 25 I HA 0.241 4.412 4.170 0.001 0.000 0.329 25 I C 1.310 177.492 176.117 0.108 0.000 1.522 25 I CA 0.867 62.238 61.300 0.119 0.000 0.948 25 I CB 0.549 38.627 38.000 0.130 0.000 1.527 25 I HN 0.111 nan 8.210 nan 0.000 0.547 26 G N 0.111 108.976 108.800 0.108 0.000 2.687 26 G HA2 -0.064 3.896 3.960 0.001 0.000 0.201 26 G HA3 -0.064 3.896 3.960 0.001 0.000 0.201 26 G C 1.095 176.070 174.900 0.126 0.000 1.211 26 G CA 0.162 45.318 45.100 0.092 0.000 0.637 26 G HN 0.167 nan 8.290 nan 0.000 0.900 27 F N 2.726 122.683 119.950 0.011 0.000 2.095 27 F HA -0.019 4.509 4.527 0.001 0.000 0.298 27 F C 2.352 178.154 175.800 0.003 0.000 1.104 27 F CA 1.929 59.934 58.000 0.007 0.000 1.232 27 F CB -0.316 38.688 39.000 0.008 0.000 0.987 27 F HN 0.126 nan 8.300 nan 0.000 0.475 28 K N 0.645 120.893 120.400 -0.254 0.000 2.228 28 K HA -0.172 4.149 4.320 0.001 0.000 0.205 28 K C 1.839 178.269 176.600 -0.282 0.000 1.045 28 K CA 1.998 58.064 56.287 -0.367 0.000 0.931 28 K CB -0.507 31.909 32.500 -0.140 0.000 0.727 28 K HN 0.552 nan 8.250 nan 0.000 0.458 29 L N -0.599 120.535 121.223 -0.148 0.000 2.162 29 L HA -0.021 4.320 4.340 0.001 0.000 0.205 29 L C 2.025 178.924 176.870 0.048 0.000 1.086 29 L CA 0.292 55.103 54.840 -0.049 0.000 0.778 29 L CB -0.559 41.472 42.059 -0.047 0.000 0.928 29 L HN 0.021 nan 8.230 nan 0.000 0.446 30 L N 0.594 121.825 121.223 0.013 0.000 1.989 30 L HA -0.215 4.125 4.340 0.001 0.000 0.211 30 L C 2.924 179.804 176.870 0.016 0.000 1.071 30 L CA 2.129 57.004 54.840 0.059 0.000 0.749 30 L CB -1.017 41.123 42.059 0.135 0.000 0.890 30 L HN 0.382 nan 8.230 nan 0.000 0.431 31 S N -0.249 115.387 115.700 -0.107 0.000 2.361 31 S HA -0.181 4.290 4.470 0.001 0.000 0.214 31 S C 1.966 176.480 174.600 -0.142 0.000 1.034 31 S CA 0.966 59.083 58.200 -0.137 0.000 1.025 31 S CB -1.090 61.942 63.200 -0.280 0.000 0.996 31 S HN 0.129 nan 8.310 nan 0.000 0.422 32 L N 0.739 121.826 121.223 -0.227 0.000 2.123 32 L HA -0.056 4.284 4.340 0.001 0.000 0.217 32 L C 1.158 177.723 176.870 -0.508 0.000 1.081 32 L CA 1.551 56.172 54.840 -0.365 0.000 0.772 32 L CB -1.249 40.526 42.059 -0.474 0.000 0.890 32 L HN 0.363 nan 8.230 nan 0.000 0.437 33 F N 0.656 120.534 119.950 -0.120 0.000 2.732 33 F HA 0.197 4.725 4.527 0.002 0.000 0.312 33 F C 0.708 176.484 175.800 -0.041 0.000 1.240 33 F CA -1.186 56.771 58.000 -0.071 0.000 1.211 33 F CB -0.599 38.356 39.000 -0.076 0.000 1.331 33 F HN 0.024 nan 8.300 nan 0.000 0.537 34 K N 0.159 120.579 120.400 0.033 0.000 4.478 34 K HA -0.239 4.081 4.320 0.001 0.000 0.268 34 K C 0.088 176.730 176.600 0.069 0.000 0.711 34 K CA 0.441 56.749 56.287 0.037 0.000 0.607 34 K CB -1.308 31.205 32.500 0.022 0.000 2.082 34 K HN 0.613 nan 8.250 nan 0.000 0.394 35 L N 0.603 121.872 121.223 0.077 0.000 2.121 35 L HA -0.097 4.244 4.340 0.001 0.000 0.200 35 L C 2.197 179.100 176.870 0.056 0.000 1.132 35 L CA 1.263 56.147 54.840 0.073 0.000 0.782 35 L CB -0.844 41.261 42.059 0.078 0.000 0.940 35 L HN 0.430 nan 8.230 nan 0.000 0.458 36 T N 0.017 114.605 114.554 0.056 0.000 2.836 36 T HA -0.215 4.135 4.350 0.001 0.000 0.268 36 T C 1.216 175.940 174.700 0.039 0.000 1.080 36 T CA 1.144 63.273 62.100 0.049 0.000 1.128 36 T CB -0.447 68.455 68.868 0.056 0.000 0.839 36 T HN 0.324 nan 8.240 nan 0.000 0.507 37 E N 1.856 122.079 120.200 0.038 0.000 2.482 37 E HA -0.074 4.277 4.350 0.001 0.000 0.209 37 E C 0.512 177.130 176.600 0.029 0.000 1.192 37 E CA 0.537 56.956 56.400 0.031 0.000 0.948 37 E CB -0.733 28.985 29.700 0.030 0.000 0.907 37 E HN 0.663 nan 8.360 nan 0.000 0.597 38 T N -1.666 112.906 114.554 0.030 0.000 2.896 38 T HA 0.307 4.657 4.350 0.001 0.000 0.297 38 T C -0.388 174.326 174.700 0.023 0.000 1.108 38 T CA -1.211 60.905 62.100 0.026 0.000 1.004 38 T CB 1.524 70.409 68.868 0.029 0.000 1.159 38 T HN -0.085 nan 8.240 nan 0.000 0.499 39 D N -0.010 120.401 120.400 0.019 0.000 3.168 39 D HA 0.390 5.030 4.640 0.001 0.000 0.255 39 D C 0.154 176.463 176.300 0.014 0.000 1.314 39 D CA -0.480 53.529 54.000 0.016 0.000 0.900 39 D CB 0.351 41.159 40.800 0.013 0.000 1.072 39 D HN 0.320 nan 8.370 nan 0.000 0.487 40 Q N 0.580 120.390 119.800 0.016 0.000 2.333 40 Q HA 0.402 4.743 4.340 0.001 0.000 0.266 40 Q C -0.802 175.207 176.000 0.015 0.000 1.053 40 Q CA -1.054 54.757 55.803 0.014 0.000 0.890 40 Q CB 1.482 30.230 28.738 0.016 0.000 1.337 40 Q HN 0.246 nan 8.270 nan 0.000 0.474 41 R N 1.271 121.778 120.500 0.012 0.000 2.349 41 R HA 0.611 4.952 4.340 0.001 0.000 0.299 41 R C -1.258 175.051 176.300 0.016 0.000 1.027 41 R CA -0.240 55.868 56.100 0.013 0.000 0.958 41 R CB 0.355 30.662 30.300 0.010 0.000 1.047 41 R HN 0.615 nan 8.270 nan 0.000 0.468 42 I N 2.022 122.602 120.570 0.017 0.000 2.710 42 I HA 0.149 4.320 4.170 0.001 0.000 0.290 42 I C -0.608 175.519 176.117 0.016 0.000 1.318 42 I CA -0.273 61.038 61.300 0.019 0.000 1.045 42 I CB 2.584 40.599 38.000 0.024 0.000 1.307 42 I HN 0.538 nan 8.210 nan 0.000 0.424 43 T N 5.863 120.426 114.554 0.015 0.000 2.907 43 T HA 0.805 5.155 4.350 0.001 0.000 0.284 43 T C -0.531 174.175 174.700 0.011 0.000 1.004 43 T CA -0.234 61.872 62.100 0.010 0.000 1.063 43 T CB 0.990 69.862 68.868 0.008 0.000 0.992 43 T HN 0.191 nan 8.240 nan 0.000 0.483 44 I N 1.319 121.892 120.570 0.006 0.000 2.647 44 I HA 0.620 4.791 4.170 0.001 0.000 0.295 44 I C 0.298 176.414 176.117 -0.003 0.000 1.078 44 I CA -0.488 60.816 61.300 0.007 0.000 1.048 44 I CB 2.317 40.325 38.000 0.014 0.000 1.239 44 I HN 0.767 nan 8.210 nan 0.000 0.421 45 G N 5.938 114.736 108.800 -0.003 0.000 2.805 45 G HA2 0.689 4.649 3.960 0.001 0.000 0.283 45 G HA3 0.689 4.649 3.960 0.001 0.000 0.283 45 G C -1.200 173.694 174.900 -0.010 0.000 1.508 45 G CA -0.350 44.743 45.100 -0.011 0.000 1.042 45 G HN 0.401 nan 8.290 nan 0.000 0.543 46 L N 2.002 123.218 121.223 -0.012 0.000 2.325 46 L HA 0.491 4.831 4.340 0.001 0.000 0.278 46 L C 0.639 177.503 176.870 -0.011 0.000 1.023 46 L CA -1.037 53.799 54.840 -0.006 0.000 0.811 46 L CB 1.613 43.667 42.059 -0.007 0.000 1.249 46 L HN 0.591 nan 8.230 nan 0.000 0.431 47 N N 1.261 119.958 118.700 -0.004 0.000 2.901 47 N HA -0.185 4.556 4.740 0.001 0.000 0.248 47 N C -0.543 174.960 175.510 -0.013 0.000 1.044 47 N CA 0.606 53.652 53.050 -0.005 0.000 0.847 47 N CB -0.694 37.788 38.487 -0.008 0.000 1.127 47 N HN 0.486 nan 8.380 nan 0.000 0.562 48 L N 1.935 123.146 121.223 -0.020 0.000 2.281 48 L HA 0.349 4.690 4.340 0.001 0.000 0.285 48 L C -2.158 174.687 176.870 -0.040 0.000 1.074 48 L CA -1.164 53.657 54.840 -0.031 0.000 0.817 48 L CB 0.928 42.964 42.059 -0.038 0.000 1.168 48 L HN -0.234 nan 8.230 nan 0.000 0.434 49 P HA 0.137 nan 4.420 nan 0.000 0.286 49 P C -0.467 176.803 177.300 -0.052 0.000 1.321 49 P CA -0.027 63.054 63.100 -0.031 0.000 0.790 49 P CB 1.387 33.078 31.700 -0.016 0.000 0.897 50 S N 2.880 118.525 115.700 -0.093 0.000 2.625 50 S HA 0.224 4.695 4.470 0.001 0.000 0.258 50 S C 1.904 176.487 174.600 -0.028 0.000 1.256 50 S CA 0.226 58.335 58.200 -0.152 0.000 0.983 50 S CB -0.266 62.638 63.200 -0.494 0.000 1.032 50 S HN 0.503 nan 8.310 nan 0.000 0.572 51 G N -0.560 108.256 108.800 0.027 0.000 2.807 51 G HA2 0.002 3.963 3.960 0.001 0.000 0.207 51 G HA3 0.002 3.963 3.960 0.001 0.000 0.207 51 G C 0.858 175.845 174.900 0.145 0.000 1.151 51 G CA 0.352 45.510 45.100 0.097 0.000 0.800 51 G HN 0.766 nan 8.290 nan 0.000 0.523 52 E N -1.193 119.114 120.200 0.178 0.000 2.601 52 E HA 0.257 4.607 4.350 0.001 0.000 0.219 52 E C 1.699 178.354 176.600 0.093 0.000 0.964 52 E CA -0.135 56.366 56.400 0.167 0.000 1.050 52 E CB 0.076 29.957 29.700 0.302 0.000 1.068 52 E HN 0.178 nan 8.360 nan 0.000 0.496 53 M N -0.845 118.787 119.600 0.053 0.000 2.790 53 M HA -0.216 4.265 4.480 0.001 0.000 0.142 53 M C 0.617 176.933 176.300 0.026 0.000 0.704 53 M CA 1.837 57.154 55.300 0.027 0.000 0.542 53 M CB -2.015 30.600 32.600 0.025 0.000 2.003 53 M HN 0.272 nan 8.290 nan 0.000 0.256 54 G N 4.255 113.082 108.800 0.045 0.000 2.384 54 G HA2 0.168 4.129 3.960 0.001 0.000 0.289 54 G HA3 0.168 4.129 3.960 0.001 0.000 0.289 54 G C 0.185 175.105 174.900 0.033 0.000 0.823 54 G CA 0.683 45.808 45.100 0.042 0.000 1.740 54 G HN 0.848 nan 8.290 nan 0.000 0.422 55 R N 1.490 122.002 120.500 0.019 0.000 3.058 55 R HA -0.130 4.211 4.340 0.001 0.000 0.231 55 R C 0.224 176.534 176.300 0.017 0.000 0.791 55 R CA 1.053 57.160 56.100 0.011 0.000 1.034 55 R CB -0.400 29.908 30.300 0.014 0.000 0.950 55 R HN 0.654 nan 8.270 nan 0.000 0.386 56 K N 1.000 121.400 120.400 0.000 0.000 2.509 56 K HA 0.438 4.759 4.320 0.001 0.000 0.266 56 K C -1.499 175.102 176.600 0.001 0.000 0.987 56 K CA -1.136 55.154 56.287 0.005 0.000 0.868 56 K CB 1.791 34.281 32.500 -0.017 0.000 1.421 56 K HN 0.330 nan 8.250 nan 0.000 0.444 57 D N 0.244 120.656 120.400 0.020 0.000 2.332 57 D HA 0.641 5.281 4.640 0.001 0.000 0.252 57 D C -1.035 175.270 176.300 0.008 0.000 1.050 57 D CA -0.343 53.672 54.000 0.025 0.000 0.970 57 D CB 1.380 42.215 40.800 0.058 0.000 1.141 57 D HN 0.472 nan 8.370 nan 0.000 0.485 58 L N 0.277 121.505 121.223 0.009 0.000 2.591 58 L HA 0.389 4.729 4.340 0.001 0.000 0.257 58 L C -1.203 175.673 176.870 0.011 0.000 0.935 58 L CA -0.398 54.442 54.840 -0.000 0.000 0.873 58 L CB 1.272 43.314 42.059 -0.028 0.000 1.397 58 L HN 0.424 nan 8.230 nan 0.000 0.414 59 I N 1.212 121.791 120.570 0.014 0.000 4.990 59 I HA 0.514 4.684 4.170 0.001 0.000 0.182 59 I C -0.352 175.775 176.117 0.017 0.000 1.490 59 I CA -0.900 60.411 61.300 0.019 0.000 1.387 59 I CB 0.218 38.230 38.000 0.021 0.000 1.621 59 I HN 0.522 nan 8.210 nan 0.000 0.644 60 K N 0.907 121.320 120.400 0.021 0.000 1.911 60 K HA 0.169 4.489 4.320 0.001 0.000 0.431 60 K C -1.732 174.883 176.600 0.025 0.000 1.827 60 K CA -0.152 56.149 56.287 0.023 0.000 0.818 60 K CB -0.107 32.404 32.500 0.020 0.000 1.680 60 K HN 0.208 nan 8.250 nan 0.000 0.343 61 I N 1.478 122.065 120.570 0.027 0.000 2.662 61 I HA 0.168 4.338 4.170 0.001 0.000 0.291 61 I C 0.621 176.752 176.117 0.023 0.000 1.046 61 I CA 0.127 61.443 61.300 0.027 0.000 1.361 61 I CB 0.732 38.751 38.000 0.032 0.000 1.429 61 I HN 0.217 nan 8.210 nan 0.000 0.558 62 E N 3.547 123.757 120.200 0.017 0.000 2.183 62 E HA 0.225 4.576 4.350 0.001 0.000 0.271 62 E C -0.713 175.885 176.600 -0.003 0.000 0.919 62 E CA -0.834 55.569 56.400 0.006 0.000 0.781 62 E CB 1.173 30.876 29.700 0.006 0.000 1.140 62 E HN 0.426 nan 8.360 nan 0.000 0.402 63 N N 1.533 120.217 118.700 -0.027 0.000 2.717 63 N HA -0.196 4.545 4.740 0.001 0.000 0.298 63 N C -1.428 174.070 175.510 -0.020 0.000 1.128 63 N CA 1.213 54.231 53.050 -0.054 0.000 0.778 63 N CB -0.332 38.119 38.487 -0.060 0.000 0.972 63 N HN 0.319 nan 8.380 nan 0.000 0.573 64 T N 2.071 116.630 114.554 0.008 0.000 3.588 64 T HA 0.076 4.426 4.350 0.001 0.000 0.253 64 T C -0.199 174.591 174.700 0.150 0.000 0.887 64 T CA -0.600 61.538 62.100 0.063 0.000 1.582 64 T CB -0.374 68.525 68.868 0.052 0.000 0.810 64 T HN 0.321 nan 8.240 nan 0.000 0.598 65 F N 2.688 122.638 119.950 -0.000 0.000 2.604 65 F HA 0.006 4.533 4.527 0.001 0.000 0.390 65 F C 0.474 176.272 175.800 -0.003 0.000 1.053 65 F CA -0.112 57.887 58.000 -0.003 0.000 1.256 65 F CB 0.473 39.471 39.000 -0.003 0.000 0.996 65 F HN 0.203 nan 8.300 nan 0.000 0.564 66 L N 4.934 126.256 121.223 0.165 0.000 2.344 66 L HA 0.419 4.760 4.340 0.001 0.000 0.272 66 L C -0.259 176.565 176.870 -0.077 0.000 1.035 66 L CA -0.065 54.793 54.840 0.029 0.000 0.807 66 L CB 1.733 43.806 42.059 0.022 0.000 1.237 66 L HN 0.652 nan 8.230 nan 0.000 0.442 67 S N 1.445 117.107 115.700 -0.064 0.000 2.568 67 S HA 0.276 4.746 4.470 0.001 0.000 0.293 67 S C 0.715 175.276 174.600 -0.063 0.000 1.089 67 S CA -0.372 57.774 58.200 -0.090 0.000 0.945 67 S CB 1.881 65.034 63.200 -0.079 0.000 1.077 67 S HN 0.657 nan 8.310 nan 0.000 0.485 68 E N 1.863 122.022 120.200 -0.069 0.000 2.149 68 E HA -0.292 4.058 4.350 0.001 0.000 0.215 68 E C 1.135 177.718 176.600 -0.028 0.000 1.055 68 E CA 2.693 59.064 56.400 -0.048 0.000 0.870 68 E CB -0.398 29.275 29.700 -0.046 0.000 0.764 68 E HN 0.747 nan 8.360 nan 0.000 0.463 69 D N -0.718 119.671 120.400 -0.018 0.000 2.119 69 D HA -0.166 4.474 4.640 0.001 0.000 0.199 69 D C 1.948 178.256 176.300 0.014 0.000 0.987 69 D CA 1.792 55.795 54.000 0.005 0.000 0.858 69 D CB -0.513 40.295 40.800 0.014 0.000 1.008 69 D HN 0.252 nan 8.370 nan 0.000 0.450 70 Q N 0.287 120.097 119.800 0.016 0.000 2.389 70 Q HA -0.093 4.248 4.340 0.001 0.000 0.213 70 Q C 2.030 177.994 176.000 -0.060 0.000 0.989 70 Q CA 0.321 56.134 55.803 0.017 0.000 0.891 70 Q CB -0.494 28.255 28.738 0.019 0.000 0.923 70 Q HN 0.175 nan 8.270 nan 0.000 0.455 71 V N 0.885 120.769 119.914 -0.051 0.000 2.255 71 V HA -0.234 3.886 4.120 0.001 0.000 0.243 71 V C 1.417 177.482 176.094 -0.050 0.000 1.038 71 V CA 2.007 64.266 62.300 -0.069 0.000 1.008 71 V CB -0.411 31.381 31.823 -0.052 0.000 0.645 71 V HN 0.361 nan 8.190 nan 0.000 0.449 72 D N 0.045 120.436 120.400 -0.015 0.000 2.116 72 D HA -0.198 4.442 4.640 0.001 0.000 0.193 72 D C 1.996 178.317 176.300 0.035 0.000 0.998 72 D CA 1.143 55.148 54.000 0.008 0.000 0.836 72 D CB -0.525 40.285 40.800 0.017 0.000 0.951 72 D HN 0.489 nan 8.370 nan 0.000 0.449 73 Q N 0.228 120.064 119.800 0.060 0.000 2.594 73 Q HA -0.032 4.309 4.340 0.001 0.000 0.219 73 Q C 1.774 177.861 176.000 0.144 0.000 0.980 73 Q CA 0.333 56.229 55.803 0.155 0.000 0.962 73 Q CB -0.356 28.529 28.738 0.245 0.000 0.987 73 Q HN 0.449 nan 8.270 nan 0.000 0.553 74 L N -0.900 120.321 121.223 -0.004 0.000 2.616 74 L HA 0.247 4.587 4.340 0.001 0.000 0.229 74 L C 1.513 178.452 176.870 0.116 0.000 1.110 74 L CA -0.046 54.752 54.840 -0.069 0.000 0.884 74 L CB -0.215 41.723 42.059 -0.202 0.000 1.115 74 L HN 0.045 nan 8.230 nan 0.000 0.481 75 A N 0.616 123.505 122.820 0.114 0.000 3.155 75 A HA 0.002 4.323 4.320 0.001 0.000 0.161 75 A C 1.498 179.159 177.584 0.130 0.000 1.282 75 A CA 0.848 52.938 52.037 0.088 0.000 1.112 75 A CB -0.478 18.543 19.000 0.036 0.000 1.427 75 A HN 0.172 nan 8.150 nan 0.000 0.696 76 L N -3.522 117.696 121.223 -0.009 0.000 3.426 76 L HA -0.394 3.947 4.340 0.001 0.000 0.065 76 L C 1.885 178.634 176.870 -0.203 0.000 4.441 76 L CA 3.378 58.105 54.840 -0.189 0.000 0.474 76 L CB -1.810 39.999 42.059 -0.416 0.000 3.550 76 L HN 0.773 nan 8.230 nan 0.000 0.698 77 Y N -0.990 119.354 120.300 0.073 0.000 2.138 77 Y HA 0.364 4.914 4.550 0.001 0.000 0.286 77 Y C 1.696 177.626 175.900 0.050 0.000 1.115 77 Y CA 0.853 58.995 58.100 0.070 0.000 1.105 77 Y CB -0.581 37.930 38.460 0.086 0.000 1.004 77 Y HN 0.386 nan 8.280 nan 0.000 0.494 78 A N 0.694 123.664 122.820 0.251 0.000 2.937 78 A HA 0.384 4.705 4.320 0.001 0.000 0.338 78 A C -2.112 175.526 177.584 0.091 0.000 1.273 78 A CA -1.383 50.735 52.037 0.135 0.000 0.937 78 A CB -0.308 18.757 19.000 0.108 0.000 1.133 78 A HN 0.112 nan 8.150 nan 0.000 0.491 79 P HA -0.196 nan 4.420 nan 0.000 0.212 79 P C 0.292 177.606 177.300 0.023 0.000 1.178 79 P CA 1.232 64.350 63.100 0.030 0.000 0.915 79 P CB 0.081 31.785 31.700 0.007 0.000 0.788 80 Q N 0.470 120.284 119.800 0.023 0.000 2.389 80 Q HA 0.577 4.918 4.340 0.001 0.000 0.244 80 Q C -0.502 175.516 176.000 0.030 0.000 1.056 80 Q CA -0.400 55.411 55.803 0.012 0.000 0.908 80 Q CB 0.707 29.445 28.738 0.000 0.000 1.273 80 Q HN 0.046 nan 8.270 nan 0.000 0.471 81 A N 2.389 125.223 122.820 0.023 0.000 2.581 81 A HA 0.842 5.163 4.320 0.001 0.000 0.290 81 A C -1.003 176.595 177.584 0.023 0.000 1.119 81 A CA -0.621 51.446 52.037 0.049 0.000 0.670 81 A CB 1.798 20.834 19.000 0.061 0.000 1.280 81 A HN 0.555 nan 8.150 nan 0.000 0.425 82 T N 0.129 114.711 114.554 0.045 0.000 2.900 82 T HA 0.600 4.951 4.350 0.001 0.000 0.295 82 T C -1.238 173.479 174.700 0.028 0.000 1.044 82 T CA -0.420 61.695 62.100 0.025 0.000 0.995 82 T CB 1.701 70.580 68.868 0.019 0.000 1.072 82 T HN 0.894 nan 8.240 nan 0.000 0.473 83 V N 3.554 123.475 119.914 0.012 0.000 2.327 83 V HA 0.343 4.463 4.120 0.001 0.000 0.272 83 V C -0.631 175.474 176.094 0.018 0.000 1.019 83 V CA -1.193 61.114 62.300 0.012 0.000 0.814 83 V CB 0.261 32.079 31.823 -0.009 0.000 1.040 83 V HN 0.955 nan 8.190 nan 0.000 0.440 84 N N 3.387 122.109 118.700 0.036 0.000 2.439 84 N HA 0.369 5.110 4.740 0.001 0.000 0.249 84 N C -0.151 175.400 175.510 0.068 0.000 1.003 84 N CA -0.731 52.345 53.050 0.043 0.000 0.942 84 N CB 0.617 39.130 38.487 0.044 0.000 1.115 84 N HN 0.444 nan 8.380 nan 0.000 0.505 85 R N 2.433 122.986 120.500 0.088 0.000 2.543 85 R HA 0.116 4.457 4.340 0.001 0.000 0.348 85 R C -0.047 176.341 176.300 0.148 0.000 0.981 85 R CA 0.193 56.405 56.100 0.187 0.000 1.019 85 R CB -0.385 30.074 30.300 0.266 0.000 0.944 85 R HN 0.606 nan 8.270 nan 0.000 0.425 86 I N 1.275 121.904 120.570 0.100 0.000 2.664 86 I HA 0.166 4.336 4.170 0.001 0.000 0.308 86 I C 0.488 176.586 176.117 -0.032 0.000 0.984 86 I CA -0.401 60.917 61.300 0.031 0.000 1.213 86 I CB 1.385 39.402 38.000 0.029 0.000 1.379 86 I HN 0.443 nan 8.210 nan 0.000 0.501 87 D N 4.370 124.716 120.400 -0.089 0.000 2.849 87 D HA 0.171 4.812 4.640 0.001 0.000 0.314 87 D C -1.221 174.943 176.300 -0.227 0.000 1.210 87 D CA -0.477 53.435 54.000 -0.147 0.000 0.756 87 D CB -0.161 40.556 40.800 -0.138 0.000 1.222 87 D HN 0.621 nan 8.370 nan 0.000 0.521 88 N N 1.869 120.449 118.700 -0.200 0.000 2.438 88 N HA -0.240 4.500 4.740 0.001 0.000 0.279 88 N C -0.261 174.825 175.510 -0.706 0.000 1.343 88 N CA 0.746 53.607 53.050 -0.314 0.000 0.632 88 N CB -1.909 36.321 38.487 -0.429 0.000 0.902 88 N HN 0.450 nan 8.380 nan 0.000 0.518 89 Y N -2.487 117.815 120.300 0.002 0.000 3.220 89 Y HA -0.284 4.266 4.550 0.001 0.000 0.214 89 Y C -0.341 175.565 175.900 0.011 0.000 1.166 89 Y CA 0.766 58.871 58.100 0.008 0.000 1.264 89 Y CB -2.091 36.372 38.460 0.006 0.000 1.324 89 Y HN 0.479 nan 8.280 nan 0.000 0.586 90 E N 0.745 120.871 120.200 -0.122 0.000 2.183 90 E HA 0.485 4.835 4.350 0.001 0.000 0.250 90 E C -0.158 176.431 176.600 -0.018 0.000 0.901 90 E CA -0.467 55.873 56.400 -0.100 0.000 0.741 90 E CB 0.905 30.503 29.700 -0.170 0.000 1.182 90 E HN 0.403 nan 8.360 nan 0.000 0.425 91 V N 1.866 121.790 119.914 0.016 0.000 1.959 91 V HA 0.061 4.181 4.120 0.001 0.000 0.242 91 V C 0.943 177.054 176.094 0.029 0.000 1.613 91 V CA -0.104 62.215 62.300 0.032 0.000 1.566 91 V CB 0.116 31.961 31.823 0.037 0.000 1.547 91 V HN 0.430 nan 8.190 nan 0.000 0.503 92 V N 4.045 123.980 119.914 0.035 0.000 3.564 92 V HA 0.536 4.657 4.120 0.001 0.000 0.283 92 V C 1.172 177.299 176.094 0.055 0.000 1.227 92 V CA 1.325 63.651 62.300 0.044 0.000 1.217 92 V CB -0.782 31.076 31.823 0.058 0.000 0.994 92 V HN 1.238 nan 8.190 nan 0.000 0.446 93 G N -0.153 108.673 108.800 0.044 0.000 2.345 93 G HA2 0.375 4.335 3.960 0.001 0.000 0.285 93 G HA3 0.375 4.335 3.960 0.001 0.000 0.285 93 G C -0.889 174.024 174.900 0.021 0.000 1.297 93 G CA -0.054 45.062 45.100 0.026 0.000 0.875 93 G HN 0.632 nan 8.290 nan 0.000 0.506 94 K N -3.093 117.308 120.400 0.001 0.000 5.036 94 K HA 0.655 4.975 4.320 0.001 0.000 0.687 94 K C -0.226 176.363 176.600 -0.018 0.000 0.896 94 K CA 0.321 56.607 56.287 -0.001 0.000 0.974 94 K CB 0.106 32.611 32.500 0.007 0.000 1.891 94 K HN 2.577 nan 8.250 nan 0.000 0.909 95 S N -0.826 114.865 115.700 -0.015 0.000 2.577 95 S HA 0.319 4.790 4.470 0.001 0.000 0.287 95 S C -1.586 173.002 174.600 -0.019 0.000 1.066 95 S CA -1.063 57.125 58.200 -0.021 0.000 1.189 95 S CB 0.152 63.333 63.200 -0.031 0.000 1.324 95 S HN 0.871 nan 8.310 nan 0.000 0.436 96 R N 0.614 121.101 120.500 -0.021 0.000 2.764 96 R HA 0.619 4.960 4.340 0.001 0.000 0.270 96 R C -3.068 173.221 176.300 -0.019 0.000 1.014 96 R CA -1.916 54.173 56.100 -0.019 0.000 0.904 96 R CB 1.995 32.283 30.300 -0.020 0.000 1.236 96 R HN 0.622 nan 8.270 nan 0.000 0.466 97 P HA 0.051 nan 4.420 nan 0.000 0.256 97 P C -0.534 176.763 177.300 -0.006 0.000 1.689 97 P CA -0.165 62.929 63.100 -0.011 0.000 1.124 97 P CB 0.363 32.059 31.700 -0.006 0.000 1.766 98 S N 3.905 119.600 115.700 -0.008 0.000 2.528 98 S HA 0.183 4.653 4.470 0.001 0.000 0.277 98 S C 0.381 174.982 174.600 0.001 0.000 1.297 98 S CA -0.846 57.350 58.200 -0.007 0.000 1.052 98 S CB 0.467 63.662 63.200 -0.009 0.000 0.917 98 S HN 0.399 nan 8.310 nan 0.000 0.492 99 L N 5.350 126.573 121.223 -0.001 0.000 2.700 99 L HA 0.112 4.453 4.340 0.001 0.000 0.276 99 L C -1.375 175.504 176.870 0.014 0.000 1.200 99 L CA -1.195 53.649 54.840 0.006 0.000 0.951 99 L CB 0.255 42.309 42.059 -0.009 0.000 1.226 99 L HN 0.667 nan 8.230 nan 0.000 0.489 100 P HA -0.014 nan 4.420 nan 0.000 0.274 100 P C -0.134 177.187 177.300 0.034 0.000 1.264 100 P CA -0.131 62.991 63.100 0.037 0.000 0.795 100 P CB 0.759 32.496 31.700 0.062 0.000 1.064 101 E N -0.134 120.087 120.200 0.034 0.000 2.127 101 E HA 0.002 4.353 4.350 0.001 0.000 0.191 101 E C 1.242 177.868 176.600 0.043 0.000 0.964 101 E CA 0.915 57.332 56.400 0.029 0.000 0.832 101 E CB 0.217 29.928 29.700 0.019 0.000 0.790 101 E HN 0.529 nan 8.360 nan 0.000 0.465 102 R N 0.052 120.585 120.500 0.055 0.000 3.234 102 R HA 0.741 5.082 4.340 0.001 0.000 0.223 102 R C 0.017 176.382 176.300 0.110 0.000 1.644 102 R CA -0.755 55.388 56.100 0.072 0.000 1.009 102 R CB 1.236 31.564 30.300 0.048 0.000 1.959 102 R HN -0.046 nan 8.270 nan 0.000 0.534 103 I N 1.203 121.854 120.570 0.135 0.000 2.314 103 I HA 0.051 4.221 4.170 0.001 0.000 0.223 103 I C -2.055 174.180 176.117 0.197 0.000 1.385 103 I CA -0.247 61.156 61.300 0.171 0.000 1.339 103 I CB 0.401 38.511 38.000 0.183 0.000 1.760 103 I HN 0.733 nan 8.210 nan 0.000 0.405 104 D N 4.185 124.669 120.400 0.141 0.000 2.388 104 D HA 0.525 5.166 4.640 0.001 0.000 0.254 104 D C 0.834 177.195 176.300 0.102 0.000 1.111 104 D CA -0.248 53.827 54.000 0.125 0.000 0.993 104 D CB 0.503 41.349 40.800 0.076 0.000 1.118 104 D HN 0.527 nan 8.370 nan 0.000 0.502 105 N N -1.602 117.158 118.700 0.100 0.000 2.887 105 N HA -0.265 4.476 4.740 0.001 0.000 0.219 105 N C 0.999 176.520 175.510 0.018 0.000 0.855 105 N CA 1.608 54.692 53.050 0.057 0.000 1.164 105 N CB -0.925 37.575 38.487 0.022 0.000 0.969 105 N HN 0.350 nan 8.380 nan 0.000 0.610 106 V N -2.997 116.913 119.914 -0.007 0.000 3.471 106 V HA 0.385 4.506 4.120 0.001 0.000 0.258 106 V C 0.970 177.047 176.094 -0.028 0.000 1.192 106 V CA 0.378 62.623 62.300 -0.091 0.000 1.116 106 V CB -0.031 31.624 31.823 -0.280 0.000 0.792 106 V HN 0.210 nan 8.190 nan 0.000 0.459 107 L N 0.030 121.284 121.223 0.052 0.000 2.492 107 L HA 0.700 5.041 4.340 0.001 0.000 0.263 107 L C -0.613 176.310 176.870 0.087 0.000 1.062 107 L CA -0.950 53.876 54.840 -0.024 0.000 0.817 107 L CB 2.005 43.898 42.059 -0.276 0.000 1.441 107 L HN -0.055 nan 8.230 nan 0.000 0.493 108 V N -0.087 119.819 119.914 -0.013 0.000 2.638 108 V HA 0.157 4.278 4.120 0.001 0.000 0.306 108 V C -0.512 175.678 176.094 0.161 0.000 1.052 108 V CA -0.838 61.545 62.300 0.138 0.000 0.885 108 V CB 1.894 33.742 31.823 0.043 0.000 0.999 108 V HN 0.863 nan 8.190 nan 0.000 0.424 109 c N 7.879 126.738 118.600 0.431 0.000 2.651 109 c HA 0.266 4.836 4.570 0.001 0.000 0.410 109 c C -0.778 173.326 174.090 0.023 0.000 1.372 109 c CA -0.772 55.749 56.329 0.320 0.000 1.707 109 c CB 0.207 42.900 42.510 0.306 0.000 2.501 109 c HN 0.819 nan 8.230 nan 0.000 0.598 110 P HA -0.007 nan 4.420 nan 0.000 0.242 110 P C -0.052 177.107 177.300 -0.235 0.000 1.197 110 P CA 0.680 63.519 63.100 -0.436 0.000 0.765 110 P CB -0.367 30.878 31.700 -0.758 0.000 0.936 111 N N 0.334 118.979 118.700 -0.092 0.000 2.405 111 N HA 0.027 4.768 4.740 0.001 0.000 0.260 111 N C 1.451 177.117 175.510 0.259 0.000 1.152 111 N CA -0.083 53.069 53.050 0.170 0.000 0.948 111 N CB 0.425 39.097 38.487 0.308 0.000 1.111 111 N HN -0.141 nan 8.380 nan 0.000 0.485 112 S N 3.131 118.932 115.700 0.168 0.000 2.419 112 S HA -0.171 4.300 4.470 0.001 0.000 0.235 112 S C 1.264 175.996 174.600 0.220 0.000 1.019 112 S CA 1.198 59.491 58.200 0.156 0.000 0.982 112 S CB -0.197 63.045 63.200 0.071 0.000 0.789 112 S HN 0.748 nan 8.310 nan 0.000 0.490 113 N N -0.433 118.365 118.700 0.164 0.000 2.236 113 N HA 0.086 4.826 4.740 0.001 0.000 0.196 113 N C -0.273 175.264 175.510 0.044 0.000 1.114 113 N CA -0.157 52.957 53.050 0.107 0.000 0.859 113 N CB 0.169 38.702 38.487 0.077 0.000 0.982 113 N HN 0.387 nan 8.380 nan 0.000 0.493 114 c N 1.311 119.914 118.600 0.006 0.000 2.590 114 c HA -0.020 4.551 4.570 0.001 0.000 0.411 114 c C 2.218 176.119 174.090 -0.314 0.000 1.420 114 c CA -0.324 55.928 56.329 -0.128 0.000 1.643 114 c CB -1.207 41.225 42.510 -0.130 0.000 2.528 114 c HN 0.445 nan 8.230 nan 0.000 0.606 115 I N 4.872 125.333 120.570 -0.181 0.000 2.423 115 I HA -0.174 3.996 4.170 0.001 0.000 0.254 115 I C 2.425 178.365 176.117 -0.294 0.000 1.151 115 I CA 2.315 63.496 61.300 -0.199 0.000 1.421 115 I CB 0.021 37.924 38.000 -0.162 0.000 1.079 115 I HN 0.927 nan 8.210 nan 0.000 0.431 116 S N 0.257 115.733 115.700 -0.374 0.000 2.381 116 S HA -0.369 4.102 4.470 0.001 0.000 0.230 116 S C 1.954 176.451 174.600 -0.171 0.000 1.052 116 S CA 1.778 59.783 58.200 -0.326 0.000 1.068 116 S CB -1.192 61.909 63.200 -0.165 0.000 0.918 116 S HN 0.567 nan 8.310 nan 0.000 0.448 117 H N 2.916 121.967 119.070 -0.032 0.000 2.385 117 H HA -0.104 4.452 4.556 -0.000 0.000 0.291 117 H C 2.570 177.877 175.328 -0.036 0.000 1.073 117 H CA 1.716 57.751 56.048 -0.022 0.000 1.142 117 H CB -1.450 28.305 29.762 -0.012 0.000 1.377 117 H HN 0.623 nan 8.280 nan 0.000 0.567 118 A N 1.818 124.701 122.820 0.104 0.000 2.239 118 A HA -0.047 4.273 4.320 0.001 0.000 0.209 118 A C 0.559 178.137 177.584 -0.010 0.000 1.171 118 A CA 0.396 52.455 52.037 0.035 0.000 0.768 118 A CB -0.091 18.924 19.000 0.026 0.000 0.790 118 A HN 0.289 nan 8.150 nan 0.000 0.478 119 E N -0.453 119.720 120.200 -0.045 0.000 2.222 119 E HA 0.362 4.712 4.350 0.001 0.000 0.267 119 E C -2.582 173.976 176.600 -0.069 0.000 0.963 119 E CA -2.385 53.970 56.400 -0.075 0.000 0.837 119 E CB 0.235 29.855 29.700 -0.133 0.000 1.183 119 E HN -0.071 nan 8.360 nan 0.000 0.403 120 P HA 0.026 nan 4.420 nan 0.000 0.232 120 P C -0.586 176.689 177.300 -0.043 0.000 1.738 120 P CA 0.232 63.308 63.100 -0.039 0.000 0.948 120 P CB -0.203 31.479 31.700 -0.030 0.000 1.943 121 V N -4.256 115.625 119.914 -0.055 0.000 3.160 121 V HA 0.626 4.746 4.120 0.001 0.000 0.310 121 V C -0.262 175.847 176.094 0.026 0.000 1.181 121 V CA -1.048 61.233 62.300 -0.031 0.000 1.047 121 V CB 2.088 33.836 31.823 -0.124 0.000 1.068 121 V HN -0.163 nan 8.190 nan 0.000 0.441 122 S N 1.995 117.750 115.700 0.091 0.000 2.499 122 S HA 0.520 4.991 4.470 0.001 0.000 0.279 122 S C 0.285 174.988 174.600 0.173 0.000 1.219 122 S CA -0.015 58.249 58.200 0.107 0.000 1.062 122 S CB 1.062 64.312 63.200 0.084 0.000 0.978 122 S HN 1.449 nan 8.310 nan 0.000 0.489 123 S N 2.972 118.765 115.700 0.156 0.000 2.525 123 S HA 0.341 4.812 4.470 0.001 0.000 0.285 123 S C -0.014 174.643 174.600 0.095 0.000 1.283 123 S CA -0.431 57.875 58.200 0.176 0.000 1.072 123 S CB 0.612 63.991 63.200 0.298 0.000 0.867 123 S HN 0.512 nan 8.310 nan 0.000 0.492 124 S N 2.697 118.287 115.700 -0.185 0.000 2.547 124 S HA 0.798 5.269 4.470 0.001 0.000 0.281 124 S C -1.237 172.981 174.600 -0.637 0.000 1.118 124 S CA -0.723 57.341 58.200 -0.225 0.000 0.947 124 S CB 0.399 63.454 63.200 -0.241 0.000 1.053 124 S HN 0.656 nan 8.310 nan 0.000 0.482 125 F N 1.694 121.639 119.950 -0.008 0.000 3.064 125 F HA 0.940 5.467 4.527 0.000 0.000 0.353 125 F C 0.374 176.174 175.800 -0.001 0.000 1.393 125 F CA -0.413 57.593 58.000 0.010 0.000 1.080 125 F CB 0.762 39.795 39.000 0.054 0.000 1.619 125 F HN 0.716 nan 8.300 nan 0.000 0.465 126 A N -0.139 122.837 122.820 0.261 0.000 2.547 126 A HA 0.711 5.031 4.320 0.001 0.000 0.297 126 A C -2.053 175.603 177.584 0.121 0.000 1.056 126 A CA -0.633 51.480 52.037 0.126 0.000 0.688 126 A CB 1.192 20.234 19.000 0.070 0.000 1.282 126 A HN 0.396 nan 8.150 nan 0.000 0.400 127 V N 1.160 121.118 119.914 0.074 0.000 2.513 127 V HA 0.889 5.009 4.120 0.001 0.000 0.299 127 V C 0.187 176.296 176.094 0.026 0.000 1.035 127 V CA -0.605 61.725 62.300 0.051 0.000 0.889 127 V CB 1.537 33.384 31.823 0.041 0.000 0.988 127 V HN 1.038 nan 8.190 nan 0.000 0.440 128 R N 2.187 122.696 120.500 0.014 0.000 2.664 128 R HA 0.547 4.888 4.340 0.001 0.000 0.266 128 R C -1.747 174.546 176.300 -0.013 0.000 1.046 128 R CA -0.911 55.190 56.100 0.001 0.000 0.885 128 R CB 2.080 32.384 30.300 0.007 0.000 1.254 128 R HN 0.698 nan 8.270 nan 0.000 0.465 129 K N 2.277 122.666 120.400 -0.019 0.000 2.206 129 K HA 0.499 4.820 4.320 0.001 0.000 0.264 129 K C -1.139 175.448 176.600 -0.021 0.000 0.967 129 K CA -0.348 55.920 56.287 -0.030 0.000 0.844 129 K CB 1.415 33.894 32.500 -0.036 0.000 1.099 129 K HN 0.509 nan 8.250 nan 0.000 0.441 130 R N 2.101 122.588 120.500 -0.021 0.000 2.912 130 R HA 0.584 4.925 4.340 0.001 0.000 0.262 130 R C 0.747 177.039 176.300 -0.013 0.000 1.057 130 R CA -0.158 55.935 56.100 -0.011 0.000 0.981 130 R CB 1.339 31.640 30.300 0.001 0.000 1.201 130 R HN 0.741 nan 8.270 nan 0.000 0.484 131 A N 1.109 123.925 122.820 -0.007 0.000 1.900 131 A HA -0.357 3.963 4.320 0.001 0.000 0.225 131 A C 0.985 178.565 177.584 -0.008 0.000 1.414 131 A CA 2.941 54.974 52.037 -0.006 0.000 0.702 131 A CB -0.686 18.315 19.000 0.000 0.000 0.845 131 A HN 0.818 nan 8.150 nan 0.000 0.478 132 N N -1.297 117.404 118.700 0.001 0.000 2.239 132 N HA 0.193 4.934 4.740 0.001 0.000 0.208 132 N C -0.652 174.864 175.510 0.010 0.000 1.200 132 N CA 0.453 53.506 53.050 0.006 0.000 0.895 132 N CB 0.292 38.794 38.487 0.025 0.000 1.085 132 N HN 0.500 nan 8.380 nan 0.000 0.500 133 D N 0.065 120.478 120.400 0.021 0.000 2.466 133 D HA 0.418 5.059 4.640 0.001 0.000 0.262 133 D C -0.503 175.775 176.300 -0.037 0.000 1.177 133 D CA -0.177 53.856 54.000 0.055 0.000 1.035 133 D CB 1.240 42.093 40.800 0.089 0.000 1.105 133 D HN -0.145 nan 8.370 nan 0.000 0.551 134 I N 0.618 121.181 120.570 -0.011 0.000 2.476 134 I HA 0.399 4.570 4.170 0.001 0.000 0.281 134 I C -0.361 175.783 176.117 0.047 0.000 1.040 134 I CA -0.817 60.448 61.300 -0.058 0.000 1.094 134 I CB 1.317 39.193 38.000 -0.206 0.000 1.219 134 I HN 0.347 nan 8.210 nan 0.000 0.450 135 A N 7.516 130.357 122.820 0.035 0.000 2.450 135 A HA 0.765 5.085 4.320 0.001 0.000 0.255 135 A C -0.412 177.219 177.584 0.079 0.000 1.096 135 A CA 0.025 52.095 52.037 0.055 0.000 0.778 135 A CB 0.127 19.145 19.000 0.029 0.000 1.031 135 A HN 0.692 nan 8.150 nan 0.000 0.494 136 L N 2.586 123.884 121.223 0.124 0.000 2.406 136 L HA 0.449 4.789 4.340 0.001 0.000 0.272 136 L C 0.046 177.092 176.870 0.293 0.000 0.980 136 L CA -0.388 54.574 54.840 0.205 0.000 0.831 136 L CB 2.048 44.199 42.059 0.154 0.000 1.253 136 L HN 0.753 nan 8.230 nan 0.000 0.406 137 K N 2.855 123.417 120.400 0.269 0.000 2.347 137 K HA 0.253 4.574 4.320 0.001 0.000 0.262 137 K C -0.394 176.303 176.600 0.163 0.000 1.052 137 K CA -0.538 55.853 56.287 0.173 0.000 0.946 137 K CB 1.079 33.601 32.500 0.037 0.000 1.220 137 K HN 0.693 nan 8.250 nan 0.000 0.450 138 c N 5.789 124.562 118.600 0.288 0.000 2.041 138 c HA -0.062 4.508 4.570 0.001 0.000 0.416 138 c C 1.954 175.866 174.090 -0.298 0.000 1.521 138 c CA 0.458 56.685 56.329 -0.171 0.000 1.444 138 c CB -1.108 41.587 42.510 0.308 0.000 2.659 138 c HN 1.054 nan 8.230 nan 0.000 0.615 139 K N 3.949 124.014 120.400 -0.559 0.000 2.127 139 K HA -0.206 4.114 4.320 0.001 0.000 0.208 139 K C 0.902 177.217 176.600 -0.476 0.000 1.047 139 K CA 2.209 58.195 56.287 -0.502 0.000 0.927 139 K CB -0.189 31.907 32.500 -0.674 0.000 0.716 139 K HN 0.858 nan 8.250 nan 0.000 0.450 140 Y N 0.727 120.919 120.300 -0.180 0.000 2.159 140 Y HA -0.123 4.428 4.550 0.002 0.000 0.285 140 Y C 2.885 178.737 175.900 -0.081 0.000 1.106 140 Y CA 0.987 59.015 58.100 -0.120 0.000 1.095 140 Y CB -1.073 37.306 38.460 -0.135 0.000 1.015 140 Y HN 0.384 nan 8.280 nan 0.000 0.491 141 c N 0.180 118.848 118.600 0.113 0.000 2.409 141 c HA -0.084 4.487 4.570 0.001 0.000 0.288 141 c C 1.497 175.617 174.090 0.050 0.000 1.395 141 c CA 0.581 56.961 56.329 0.085 0.000 1.792 141 c CB -1.558 41.030 42.510 0.129 0.000 1.847 141 c HN 0.753 nan 8.230 nan 0.000 0.534 142 E N -0.633 119.572 120.200 0.008 0.000 3.547 142 E HA -0.201 4.150 4.350 0.001 0.000 0.300 142 E C -0.349 176.219 176.600 -0.053 0.000 0.857 142 E CA 0.877 57.259 56.400 -0.030 0.000 1.039 142 E CB -0.566 29.117 29.700 -0.028 0.000 1.524 142 E HN 0.751 nan 8.360 nan 0.000 0.457 143 K N 0.937 121.304 120.400 -0.055 0.000 2.144 143 K HA 0.298 4.619 4.320 0.001 0.000 0.270 143 K C -0.085 176.235 176.600 -0.466 0.000 1.005 143 K CA -0.259 55.864 56.287 -0.274 0.000 0.932 143 K CB 1.441 33.758 32.500 -0.305 0.000 1.021 143 K HN 0.086 nan 8.250 nan 0.000 0.462 144 E N 2.052 121.915 120.200 -0.563 0.000 2.151 144 E HA 0.346 4.697 4.350 0.001 0.000 0.275 144 E C -1.265 175.005 176.600 -0.551 0.000 0.936 144 E CA -0.403 55.771 56.400 -0.378 0.000 0.777 144 E CB 0.589 30.195 29.700 -0.158 0.000 1.108 144 E HN 0.265 nan 8.360 nan 0.000 0.401 145 F N 1.117 121.113 119.950 0.076 0.000 2.639 145 F HA 0.429 4.956 4.527 0.000 0.000 0.339 145 F C 0.470 176.287 175.800 0.029 0.000 1.071 145 F CA -1.133 56.894 58.000 0.044 0.000 0.994 145 F CB 1.673 40.696 39.000 0.039 0.000 1.341 145 F HN 0.255 nan 8.300 nan 0.000 0.498 146 S N 0.193 116.030 115.700 0.228 0.000 2.525 146 S HA 0.117 4.588 4.470 0.001 0.000 0.278 146 S C 1.212 175.856 174.600 0.074 0.000 1.234 146 S CA -0.580 57.702 58.200 0.137 0.000 1.058 146 S CB 0.239 63.495 63.200 0.092 0.000 0.983 146 S HN 0.807 nan 8.310 nan 0.000 0.495 147 H N 5.738 124.801 119.070 -0.012 0.000 2.390 147 H HA -0.148 4.409 4.556 0.001 0.000 0.298 147 H C 1.359 176.638 175.328 -0.082 0.000 1.106 147 H CA 2.358 58.364 56.048 -0.070 0.000 1.297 147 H CB -0.719 28.993 29.762 -0.084 0.000 1.375 147 H HN 0.825 nan 8.280 nan 0.000 0.509 148 N N 1.164 119.263 118.700 -1.001 0.000 2.457 148 N HA -0.065 4.676 4.740 0.001 0.000 0.180 148 N C 1.788 177.112 175.510 -0.310 0.000 1.050 148 N CA 1.058 53.665 53.050 -0.738 0.000 0.906 148 N CB -0.238 37.915 38.487 -0.558 0.000 0.968 148 N HN 0.226 nan 8.380 nan 0.000 0.445 149 V N 1.253 121.051 119.914 -0.194 0.000 2.379 149 V HA -0.141 3.980 4.120 0.001 0.000 0.245 149 V C 2.558 178.561 176.094 -0.152 0.000 1.044 149 V CA 1.036 63.269 62.300 -0.111 0.000 1.036 149 V CB -0.188 31.629 31.823 -0.009 0.000 0.664 149 V HN 0.132 nan 8.190 nan 0.000 0.453 150 V N -0.654 119.151 119.914 -0.181 0.000 2.407 150 V HA -0.107 4.013 4.120 0.001 0.000 0.245 150 V C 2.246 178.230 176.094 -0.184 0.000 1.041 150 V CA 1.135 63.302 62.300 -0.222 0.000 1.040 150 V CB -0.530 31.120 31.823 -0.289 0.000 0.671 150 V HN 0.371 nan 8.190 nan 0.000 0.455 151 L N 0.908 122.020 121.223 -0.185 0.000 2.217 151 L HA 0.055 4.395 4.340 0.001 0.000 0.211 151 L C 2.590 179.399 176.870 -0.103 0.000 1.107 151 L CA 1.734 56.494 54.840 -0.134 0.000 0.783 151 L CB -1.352 40.611 42.059 -0.161 0.000 0.919 151 L HN 0.286 nan 8.230 nan 0.000 0.442 152 A N -0.969 121.779 122.820 -0.121 0.000 2.084 152 A HA -0.132 4.188 4.320 0.001 0.000 0.221 152 A C 1.270 178.813 177.584 -0.069 0.000 1.161 152 A CA 1.347 53.332 52.037 -0.088 0.000 0.653 152 A CB -0.467 18.480 19.000 -0.089 0.000 0.802 152 A HN 0.515 nan 8.150 nan 0.000 0.457 153 N N 0.000 118.652 118.700 -0.080 0.000 1.763 153 N HA 0.000 4.741 4.740 0.001 0.000 0.220 153 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 153 N CB 0.000 38.436 38.487 -0.084 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667