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 3cg0_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLPGVLIVED GRLAAATLRI QLESLGYDVL GVFDNGEEAV RCAPDLRPDI DATA SEQUENCE ALVDIMLCGA LDGVETAARL AAGCNLPIIF ITSSQDVETF QRAKRVNPFG DATA SEQUENCE YLAKPVAADT LHRSIEMAIH KKKLEE 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 0.000 176.289 176.300 -0.018 0.000 2.045 6 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 6 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 7 L N 1.084 122.301 121.223 -0.011 0.000 2.331 7 L HA 0.441 4.782 4.340 0.001 0.000 0.278 7 L C -1.969 174.924 176.870 0.039 0.000 1.106 7 L CA -1.261 53.572 54.840 -0.011 0.000 0.824 7 L CB -0.459 41.602 42.059 0.003 0.000 1.142 7 L HN -0.212 nan 8.230 nan 0.000 0.443 8 P HA 0.232 nan 4.420 nan 0.000 0.271 8 P C -0.004 177.423 177.300 0.212 0.000 1.216 8 P CA -0.275 62.923 63.100 0.164 0.000 0.771 8 P CB 0.824 32.692 31.700 0.279 0.000 0.864 9 G N 1.948 110.821 108.800 0.122 0.000 2.319 9 G HA2 0.492 4.452 3.960 0.001 0.000 0.308 9 G HA3 0.492 4.452 3.960 0.001 0.000 0.308 9 G C -0.834 174.099 174.900 0.055 0.000 1.117 9 G CA -0.377 44.777 45.100 0.089 0.000 0.903 9 G HN 0.363 nan 8.290 nan 0.000 0.436 10 V N 3.510 123.444 119.914 0.035 0.000 2.459 10 V HA 0.460 4.580 4.120 0.001 0.000 0.295 10 V C 0.029 176.131 176.094 0.013 0.000 1.029 10 V CA -0.814 61.474 62.300 -0.021 0.000 0.874 10 V CB 1.538 33.295 31.823 -0.111 0.000 0.985 10 V HN 0.712 nan 8.190 nan 0.000 0.438 11 L N 6.200 127.438 121.223 0.025 0.000 2.295 11 L HA 0.699 5.040 4.340 0.001 0.000 0.285 11 L C -0.846 176.066 176.870 0.070 0.000 1.035 11 L CA -0.093 54.800 54.840 0.089 0.000 0.806 11 L CB 1.154 43.283 42.059 0.116 0.000 1.214 11 L HN 0.572 nan 8.230 nan 0.000 0.426 12 I N 5.462 126.094 120.570 0.103 0.000 2.436 12 I HA 0.352 4.522 4.170 0.001 0.000 0.289 12 I C -0.843 175.365 176.117 0.152 0.000 1.010 12 I CA -0.835 60.510 61.300 0.074 0.000 1.098 12 I CB 1.942 39.952 38.000 0.017 0.000 1.266 12 I HN 0.227 nan 8.210 nan 0.000 0.434 13 V N 4.585 124.573 119.914 0.124 0.000 2.293 13 V HA 0.525 4.645 4.120 0.001 0.000 0.275 13 V C -0.426 175.726 176.094 0.098 0.000 1.021 13 V CA -0.408 61.978 62.300 0.144 0.000 0.815 13 V CB 0.736 32.626 31.823 0.111 0.000 1.025 13 V HN 0.745 nan 8.190 nan 0.000 0.448 14 E N 2.603 122.856 120.200 0.087 0.000 2.307 14 E HA 0.327 4.677 4.350 0.001 0.000 0.280 14 E C -0.125 176.506 176.600 0.052 0.000 0.900 14 E CA -0.346 56.090 56.400 0.060 0.000 0.790 14 E CB 2.008 31.733 29.700 0.040 0.000 1.261 14 E HN 0.414 nan 8.360 nan 0.000 0.405 15 D N 2.534 122.964 120.400 0.050 0.000 2.249 15 D HA 0.128 4.769 4.640 0.001 0.000 0.205 15 D C 0.519 176.836 176.300 0.028 0.000 0.962 15 D CA 0.976 55.001 54.000 0.041 0.000 0.860 15 D CB 0.133 40.958 40.800 0.043 0.000 0.955 15 D HN 0.501 nan 8.370 nan 0.000 0.505 16 G N 0.469 109.285 108.800 0.026 0.000 2.334 16 G HA2 0.027 3.988 3.960 0.001 0.000 0.261 16 G HA3 0.027 3.988 3.960 0.001 0.000 0.261 16 G C 0.835 175.742 174.900 0.011 0.000 1.257 16 G CA -0.402 44.709 45.100 0.018 0.000 0.935 16 G HN 0.165 nan 8.290 nan 0.000 0.480 17 R N 1.822 122.327 120.500 0.008 0.000 2.081 17 R HA -0.092 4.249 4.340 0.001 0.000 0.235 17 R C 2.335 178.635 176.300 0.000 0.000 1.131 17 R CA 0.887 56.989 56.100 0.002 0.000 0.960 17 R CB -0.200 30.101 30.300 0.002 0.000 0.856 17 R HN 0.519 nan 8.270 nan 0.000 0.436 18 L N 0.350 121.574 121.223 0.002 0.000 2.072 18 L HA 0.003 4.344 4.340 0.001 0.000 0.205 18 L C 2.270 179.141 176.870 0.002 0.000 1.079 18 L CA 1.609 56.449 54.840 0.001 0.000 0.752 18 L CB -0.389 41.671 42.059 0.002 0.000 0.906 18 L HN 0.119 nan 8.230 nan 0.000 0.436 19 A N -0.572 122.251 122.820 0.005 0.000 1.930 19 A HA -0.086 4.234 4.320 0.001 0.000 0.217 19 A C 2.399 179.985 177.584 0.003 0.000 1.175 19 A CA 1.595 53.636 52.037 0.006 0.000 0.627 19 A CB -1.039 17.968 19.000 0.012 0.000 0.815 19 A HN 0.517 nan 8.150 nan 0.000 0.443 20 A N -0.355 122.466 122.820 0.001 0.000 1.969 20 A HA 0.254 4.575 4.320 0.001 0.000 0.218 20 A C 2.426 180.003 177.584 -0.012 0.000 1.169 20 A CA 1.807 53.841 52.037 -0.006 0.000 0.635 20 A CB -0.770 18.225 19.000 -0.009 0.000 0.810 20 A HN 0.938 nan 8.150 nan 0.000 0.445 21 A N -0.904 121.910 122.820 -0.009 0.000 1.897 21 A HA -0.001 4.320 4.320 0.001 0.000 0.215 21 A C 2.277 179.859 177.584 -0.005 0.000 1.181 21 A CA 2.045 54.076 52.037 -0.010 0.000 0.620 21 A CB -1.107 17.889 19.000 -0.008 0.000 0.821 21 A HN 0.408 nan 8.150 nan 0.000 0.443 22 T N 0.582 115.135 114.554 -0.002 0.000 2.746 22 T HA -0.075 4.276 4.350 0.001 0.000 0.267 22 T C 1.790 176.492 174.700 0.002 0.000 1.039 22 T CA 1.440 63.541 62.100 0.002 0.000 1.142 22 T CB -0.348 68.522 68.868 0.003 0.000 0.866 22 T HN 0.322 nan 8.240 nan 0.000 0.444 23 L N 0.295 121.517 121.223 -0.001 0.000 2.156 23 L HA 0.019 4.360 4.340 0.001 0.000 0.208 23 L C 2.842 179.709 176.870 -0.005 0.000 1.095 23 L CA 0.964 55.801 54.840 -0.005 0.000 0.770 23 L CB -0.372 41.680 42.059 -0.011 0.000 0.914 23 L HN 0.147 nan 8.230 nan 0.000 0.439 24 R N 0.731 121.227 120.500 -0.006 0.000 2.073 24 R HA -0.174 4.166 4.340 0.001 0.000 0.234 24 R C 2.266 178.572 176.300 0.011 0.000 1.134 24 R CA 1.661 57.759 56.100 -0.003 0.000 0.952 24 R CB -0.242 30.050 30.300 -0.013 0.000 0.850 24 R HN 0.234 nan 8.270 nan 0.000 0.433 25 I N 0.595 121.170 120.570 0.009 0.000 2.179 25 I HA -0.308 3.862 4.170 0.001 0.000 0.242 25 I C 2.574 178.706 176.117 0.026 0.000 1.088 25 I CA 1.499 62.808 61.300 0.015 0.000 1.357 25 I CB -0.375 37.631 38.000 0.009 0.000 1.051 25 I HN 0.340 nan 8.210 nan 0.000 0.409 26 Q N 0.487 120.303 119.800 0.027 0.000 2.045 26 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 26 Q C 2.392 178.436 176.000 0.073 0.000 0.991 26 Q CA 1.718 57.545 55.803 0.040 0.000 0.851 26 Q CB -0.224 28.531 28.738 0.028 0.000 0.911 26 Q HN 0.508 nan 8.270 nan 0.000 0.418 27 L N 0.262 121.529 121.223 0.073 0.000 2.056 27 L HA -0.178 4.162 4.340 0.001 0.000 0.207 27 L C 2.193 179.174 176.870 0.186 0.000 1.078 27 L CA 1.134 56.062 54.840 0.148 0.000 0.749 27 L CB -0.310 41.778 42.059 0.049 0.000 0.901 27 L HN 0.241 nan 8.230 nan 0.000 0.433 28 E N -0.479 119.781 120.200 0.099 0.000 2.153 28 E HA -0.163 4.188 4.350 0.001 0.000 0.194 28 E C 2.296 178.926 176.600 0.050 0.000 0.988 28 E CA 1.221 57.663 56.400 0.071 0.000 0.811 28 E CB 0.040 29.763 29.700 0.039 0.000 0.746 28 E HN 0.363 nan 8.360 nan 0.000 0.466 29 S N 0.861 116.591 115.700 0.050 0.000 2.357 29 S HA -0.054 4.417 4.470 0.001 0.000 0.221 29 S C 1.902 176.518 174.600 0.027 0.000 1.031 29 S CA 0.675 58.895 58.200 0.032 0.000 0.982 29 S CB -0.070 63.148 63.200 0.030 0.000 0.853 29 S HN 0.183 nan 8.310 nan 0.000 0.458 30 L N 0.875 122.136 121.223 0.064 0.000 2.549 30 L HA 0.103 4.443 4.340 0.001 0.000 0.229 30 L C 1.346 178.149 176.870 -0.111 0.000 1.158 30 L CA 0.529 55.390 54.840 0.036 0.000 0.842 30 L CB -0.571 41.587 42.059 0.166 0.000 0.952 30 L HN 0.523 nan 8.230 nan 0.000 0.452 31 G N -1.292 107.448 108.800 -0.101 0.000 2.288 31 G HA2 -0.244 3.716 3.960 0.001 0.000 0.205 31 G HA3 -0.244 3.716 3.960 0.001 0.000 0.205 31 G C -0.516 174.187 174.900 -0.329 0.000 1.071 31 G CA -0.749 44.233 45.100 -0.197 0.000 0.788 31 G HN 0.137 nan 8.290 nan 0.000 0.491 32 Y N -0.292 120.007 120.300 -0.001 0.000 2.509 32 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 32 Y C 0.092 175.991 175.900 -0.001 0.000 1.038 32 Y CA -1.335 56.765 58.100 -0.001 0.000 1.089 32 Y CB 1.763 40.223 38.460 0.000 0.000 1.241 32 Y HN 0.114 nan 8.280 nan 0.000 0.468 33 D N 1.753 122.264 120.400 0.186 0.000 2.380 33 D HA 0.223 4.864 4.640 0.001 0.000 0.230 33 D C -1.048 175.304 176.300 0.088 0.000 1.154 33 D CA -0.056 54.005 54.000 0.101 0.000 0.859 33 D CB 0.892 41.735 40.800 0.071 0.000 1.045 33 D HN 0.236 nan 8.370 nan 0.000 0.495 34 V N 6.047 125.996 119.914 0.059 0.000 2.405 34 V HA -0.000 4.120 4.120 0.001 0.000 0.264 34 V C 1.423 177.523 176.094 0.010 0.000 1.048 34 V CA -0.362 61.953 62.300 0.025 0.000 0.966 34 V CB 1.112 32.938 31.823 0.005 0.000 1.015 34 V HN 0.503 nan 8.190 nan 0.000 0.477 35 L N 4.268 125.503 121.223 0.021 0.000 2.270 35 L HA 0.435 4.776 4.340 0.001 0.000 0.210 35 L C 1.104 177.979 176.870 0.009 0.000 1.104 35 L CA 1.175 56.035 54.840 0.033 0.000 0.804 35 L CB -0.525 41.573 42.059 0.065 0.000 0.937 35 L HN 0.848 nan 8.230 nan 0.000 0.450 36 G N -1.910 106.861 108.800 -0.048 0.000 2.473 36 G HA2 0.458 4.419 3.960 0.001 0.000 0.298 36 G HA3 0.458 4.419 3.960 0.001 0.000 0.298 36 G C -2.069 172.599 174.900 -0.386 0.000 1.575 36 G CA -0.522 44.406 45.100 -0.288 0.000 0.846 36 G HN -0.273 nan 8.290 nan 0.000 0.585 37 V N 1.289 120.844 119.914 -0.598 0.000 2.444 37 V HA 0.715 4.836 4.120 0.001 0.000 0.294 37 V C -0.955 174.798 176.094 -0.568 0.000 1.022 37 V CA -0.605 61.467 62.300 -0.380 0.000 0.850 37 V CB 1.091 32.802 31.823 -0.186 0.000 0.992 37 V HN 0.577 nan 8.190 nan 0.000 0.426 38 F N 2.948 122.899 119.950 0.001 0.000 2.520 38 F HA 0.438 4.964 4.527 -0.001 0.000 0.322 38 F C 1.085 176.890 175.800 0.008 0.000 1.103 38 F CA -0.909 57.094 58.000 0.004 0.000 0.926 38 F CB 1.918 40.920 39.000 0.003 0.000 1.154 38 F HN 0.655 nan 8.300 nan 0.000 0.453 39 D N 0.268 120.772 120.400 0.172 0.000 2.328 39 D HA 0.040 4.680 4.640 0.001 0.000 0.221 39 D C -0.528 175.834 176.300 0.103 0.000 1.072 39 D CA 0.183 54.246 54.000 0.105 0.000 0.850 39 D CB -0.209 40.629 40.800 0.064 0.000 0.922 39 D HN 0.690 nan 8.370 nan 0.000 0.516 40 N N -2.338 116.441 118.700 0.131 0.000 2.396 40 N HA 0.344 5.084 4.740 0.001 0.000 0.275 40 N C 0.786 176.328 175.510 0.053 0.000 1.218 40 N CA -0.874 52.225 53.050 0.081 0.000 0.812 40 N CB 1.533 40.057 38.487 0.062 0.000 1.592 40 N HN -0.230 nan 8.380 nan 0.000 0.480 41 G N 0.148 108.962 108.800 0.023 0.000 2.421 41 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 41 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 41 G C 0.700 175.561 174.900 -0.065 0.000 1.143 41 G CA 0.659 45.750 45.100 -0.015 0.000 0.784 41 G HN 0.691 nan 8.290 nan 0.000 0.541 42 E N 0.869 121.043 120.200 -0.044 0.000 2.051 42 E HA -0.050 4.300 4.350 0.001 0.000 0.192 42 E C 2.297 178.834 176.600 -0.106 0.000 0.991 42 E CA 1.193 57.559 56.400 -0.057 0.000 0.799 42 E CB -0.210 29.476 29.700 -0.024 0.000 0.748 42 E HN 0.511 nan 8.360 nan 0.000 0.449 43 E N 0.341 120.479 120.200 -0.104 0.000 2.110 43 E HA -0.160 4.190 4.350 0.001 0.000 0.193 43 E C 2.059 178.331 176.600 -0.547 0.000 0.988 43 E CA 0.841 57.141 56.400 -0.166 0.000 0.804 43 E CB -0.146 29.574 29.700 0.034 0.000 0.745 43 E HN 0.290 nan 8.360 nan 0.000 0.458 44 A N 0.729 123.136 122.820 -0.689 0.000 1.877 44 A HA -0.165 4.156 4.320 0.001 0.000 0.216 44 A C 2.457 179.718 177.584 -0.539 0.000 1.186 44 A CA 1.295 52.735 52.037 -0.996 0.000 0.620 44 A CB -0.665 18.058 19.000 -0.461 0.000 0.822 44 A HN 0.135 nan 8.150 nan 0.000 0.443 45 V N -0.463 119.272 119.914 -0.297 0.000 2.427 45 V HA -0.205 3.916 4.120 0.001 0.000 0.248 45 V C 2.621 178.619 176.094 -0.160 0.000 1.051 45 V CA 2.193 64.385 62.300 -0.179 0.000 1.048 45 V CB -0.748 31.009 31.823 -0.110 0.000 0.666 45 V HN 0.542 nan 8.190 nan 0.000 0.456 46 R N -0.949 119.446 120.500 -0.174 0.000 2.073 46 R HA -0.103 4.238 4.340 0.001 0.000 0.229 46 R C 2.206 178.437 176.300 -0.114 0.000 1.120 46 R CA 1.786 57.816 56.100 -0.118 0.000 0.967 46 R CB -0.366 29.880 30.300 -0.089 0.000 0.862 46 R HN 0.493 nan 8.270 nan 0.000 0.436 47 C N -0.215 118.973 119.300 -0.186 0.000 2.481 47 C HA 0.180 4.641 4.460 0.001 0.000 0.275 47 C C 2.596 177.552 174.990 -0.056 0.000 1.419 47 C CA 0.205 59.169 59.018 -0.090 0.000 1.773 47 C CB -0.519 27.208 27.740 -0.021 0.000 1.862 47 C HN 0.577 nan 8.230 nan 0.000 0.530 48 A N 2.112 124.862 122.820 -0.117 0.000 1.898 48 A HA -0.064 4.256 4.320 0.001 0.000 0.216 48 A C 0.139 177.710 177.584 -0.022 0.000 1.181 48 A CA 1.579 53.580 52.037 -0.059 0.000 0.620 48 A CB -1.704 17.242 19.000 -0.090 0.000 0.819 48 A HN 0.426 nan 8.150 nan 0.000 0.442 49 P HA -0.104 nan 4.420 nan 0.000 0.218 49 P C 0.437 177.737 177.300 0.000 0.000 1.149 49 P CA 1.286 64.378 63.100 -0.014 0.000 0.817 49 P CB -0.051 31.638 31.700 -0.018 0.000 0.785 50 D N -1.177 119.227 120.400 0.006 0.000 2.234 50 D HA -0.005 4.635 4.640 0.001 0.000 0.205 50 D C 1.862 178.180 176.300 0.030 0.000 0.962 50 D CA 0.827 54.838 54.000 0.018 0.000 0.855 50 D CB -0.259 40.554 40.800 0.022 0.000 0.951 50 D HN 0.221 nan 8.370 nan 0.000 0.500 51 L N -0.305 120.942 121.223 0.040 0.000 2.307 51 L HA 0.100 4.441 4.340 0.001 0.000 0.211 51 L C 0.052 176.946 176.870 0.040 0.000 1.099 51 L CA 0.002 54.875 54.840 0.055 0.000 0.816 51 L CB 0.009 42.124 42.059 0.095 0.000 0.952 51 L HN -0.151 nan 8.230 nan 0.000 0.455 52 R N -0.807 119.709 120.500 0.026 0.000 3.079 52 R HA -0.144 4.196 4.340 0.001 0.000 0.254 52 R C -2.466 173.848 176.300 0.023 0.000 0.900 52 R CA -0.058 56.053 56.100 0.019 0.000 0.641 52 R CB -1.963 28.347 30.300 0.017 0.000 1.307 52 R HN 0.233 nan 8.270 nan 0.000 0.477 53 P HA 0.182 nan 4.420 nan 0.000 0.278 53 P C -0.070 177.239 177.300 0.015 0.000 1.266 53 P CA -0.450 62.665 63.100 0.024 0.000 0.807 53 P CB 0.711 32.425 31.700 0.024 0.000 1.094 54 D N -0.517 119.894 120.400 0.018 0.000 2.366 54 D HA 0.163 4.804 4.640 0.001 0.000 0.205 54 D C 0.429 176.726 176.300 -0.004 0.000 1.022 54 D CA 0.883 54.892 54.000 0.015 0.000 0.868 54 D CB 0.724 41.547 40.800 0.037 0.000 0.953 54 D HN 0.161 nan 8.370 nan 0.000 0.514 55 I N 0.460 121.019 120.570 -0.018 0.000 2.842 55 I HA 0.375 4.545 4.170 0.001 0.000 0.297 55 I C -1.776 174.310 176.117 -0.052 0.000 1.380 55 I CA -0.685 60.588 61.300 -0.046 0.000 1.018 55 I CB 2.231 40.192 38.000 -0.065 0.000 1.311 55 I HN -0.251 nan 8.210 nan 0.000 0.439 56 A N 7.590 130.367 122.820 -0.071 0.000 2.331 56 A HA 0.777 5.098 4.320 0.001 0.000 0.320 56 A C -1.332 176.194 177.584 -0.096 0.000 1.138 56 A CA -0.563 51.433 52.037 -0.069 0.000 0.790 56 A CB 1.122 20.077 19.000 -0.075 0.000 1.206 56 A HN 0.579 nan 8.150 nan 0.000 0.470 57 L N 3.264 124.448 121.223 -0.065 0.000 2.265 57 L HA 0.522 4.862 4.340 0.001 0.000 0.289 57 L C -0.971 175.887 176.870 -0.021 0.000 1.033 57 L CA -0.699 54.106 54.840 -0.058 0.000 0.814 57 L CB 1.354 43.386 42.059 -0.045 0.000 1.203 57 L HN 0.414 nan 8.230 nan 0.000 0.423 58 V N 2.213 122.112 119.914 -0.025 0.000 2.443 58 V HA 0.222 4.342 4.120 0.001 0.000 0.293 58 V C -0.124 176.073 176.094 0.172 0.000 1.021 58 V CA -0.758 61.568 62.300 0.044 0.000 0.848 58 V CB 2.110 33.914 31.823 -0.031 0.000 0.998 58 V HN 0.637 nan 8.190 nan 0.000 0.424 59 D N 2.992 123.479 120.400 0.145 0.000 2.424 59 D HA 0.127 4.768 4.640 0.001 0.000 0.244 59 D C 0.942 177.354 176.300 0.187 0.000 1.134 59 D CA 0.103 54.194 54.000 0.151 0.000 0.881 59 D CB 1.642 42.497 40.800 0.091 0.000 1.191 59 D HN 0.568 nan 8.370 nan 0.000 0.445 60 I N 3.012 123.667 120.570 0.142 0.000 3.001 60 I HA -0.126 4.044 4.170 0.001 0.000 0.268 60 I C 0.752 176.864 176.117 -0.007 0.000 1.267 60 I CA 0.449 61.751 61.300 0.003 0.000 1.472 60 I CB 0.184 38.050 38.000 -0.222 0.000 1.089 60 I HN 0.314 nan 8.210 nan 0.000 0.468 61 M N 1.634 121.250 119.600 0.026 0.000 2.036 61 M HA 0.418 4.898 4.480 0.001 0.000 0.337 61 M C -1.812 174.512 176.300 0.040 0.000 1.012 61 M CA -0.323 54.990 55.300 0.023 0.000 0.962 61 M CB 1.008 33.621 32.600 0.021 0.000 1.423 61 M HN -0.089 nan 8.290 nan 0.000 0.405 62 L N 5.435 126.681 121.223 0.040 0.000 2.441 62 L HA 0.570 4.911 4.340 0.001 0.000 0.270 62 L C -1.185 175.708 176.870 0.038 0.000 0.973 62 L CA -0.030 54.838 54.840 0.047 0.000 0.842 62 L CB 1.595 43.690 42.059 0.060 0.000 1.239 62 L HN 0.809 nan 8.230 nan 0.000 0.406 63 C N 3.026 122.349 119.300 0.038 0.000 2.605 63 C HA 0.908 5.369 4.460 0.001 0.000 0.404 63 C C 1.025 176.035 174.990 0.033 0.000 1.284 63 C CA 0.554 59.592 59.018 0.033 0.000 2.199 63 C CB -0.228 27.531 27.740 0.033 0.000 2.647 63 C HN 1.104 nan 8.230 nan 0.000 0.604 64 G N 0.851 109.668 108.800 0.028 0.000 2.331 64 G HA2 0.416 4.376 3.960 0.001 0.000 0.402 64 G HA3 0.416 4.376 3.960 0.001 0.000 0.402 64 G C 0.287 175.199 174.900 0.020 0.000 1.275 64 G CA -0.017 45.098 45.100 0.025 0.000 1.003 64 G HN 1.091 nan 8.290 nan 0.000 0.500 65 A N -0.599 122.231 122.820 0.016 0.000 1.845 65 A HA 0.378 4.699 4.320 0.001 0.000 0.215 65 A C 1.471 179.063 177.584 0.013 0.000 1.195 65 A CA 1.610 53.654 52.037 0.012 0.000 0.616 65 A CB -0.645 18.359 19.000 0.007 0.000 0.832 65 A HN 1.124 nan 8.150 nan 0.000 0.443 66 L N 1.730 122.961 121.223 0.013 0.000 2.305 66 L HA 0.274 4.614 4.340 0.001 0.000 0.281 66 L C -0.170 176.715 176.870 0.026 0.000 1.085 66 L CA -0.989 53.861 54.840 0.017 0.000 0.813 66 L CB 0.775 42.840 42.059 0.011 0.000 1.157 66 L HN 0.490 nan 8.230 nan 0.000 0.436 67 D N 2.349 122.767 120.400 0.029 0.000 2.398 67 D HA 0.054 4.694 4.640 0.001 0.000 0.247 67 D C 1.248 177.583 176.300 0.059 0.000 1.227 67 D CA -0.118 53.902 54.000 0.035 0.000 0.980 67 D CB 0.960 41.773 40.800 0.021 0.000 1.106 67 D HN 0.532 nan 8.370 nan 0.000 0.493 68 G N -0.553 108.291 108.800 0.073 0.000 2.469 68 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 68 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 68 G C 1.572 176.623 174.900 0.251 0.000 1.150 68 G CA 1.322 46.511 45.100 0.147 0.000 0.763 68 G HN 0.372 nan 8.290 nan 0.000 0.561 69 V N 0.572 120.581 119.914 0.158 0.000 2.307 69 V HA -0.151 3.969 4.120 0.001 0.000 0.245 69 V C 2.639 178.827 176.094 0.157 0.000 1.045 69 V CA 2.249 64.667 62.300 0.196 0.000 1.024 69 V CB -0.618 31.228 31.823 0.037 0.000 0.651 69 V HN 0.449 nan 8.190 nan 0.000 0.449 70 E N -0.002 120.250 120.200 0.086 0.000 2.077 70 E HA -0.192 4.158 4.350 0.001 0.000 0.193 70 E C 2.310 178.939 176.600 0.049 0.000 0.989 70 E CA 1.846 58.279 56.400 0.055 0.000 0.800 70 E CB -0.299 29.421 29.700 0.033 0.000 0.746 70 E HN 0.570 nan 8.360 nan 0.000 0.452 71 T N 0.625 115.214 114.554 0.058 0.000 2.708 71 T HA -0.182 4.168 4.350 0.001 0.000 0.266 71 T C 1.967 176.676 174.700 0.015 0.000 1.037 71 T CA 1.317 63.435 62.100 0.030 0.000 1.146 71 T CB -0.254 68.638 68.868 0.040 0.000 0.865 71 T HN 0.268 nan 8.240 nan 0.000 0.435 72 A N 1.326 124.175 122.820 0.049 0.000 1.930 72 A HA 0.197 4.517 4.320 0.001 0.000 0.217 72 A C 2.639 180.209 177.584 -0.023 0.000 1.175 72 A CA 1.760 53.772 52.037 -0.041 0.000 0.627 72 A CB -1.062 17.850 19.000 -0.146 0.000 0.815 72 A HN 0.500 nan 8.150 nan 0.000 0.443 73 A N -0.040 122.801 122.820 0.035 0.000 1.908 73 A HA -0.195 4.126 4.320 0.001 0.000 0.218 73 A C 2.262 179.845 177.584 -0.002 0.000 1.181 73 A CA 1.620 53.671 52.037 0.023 0.000 0.627 73 A CB -0.451 18.573 19.000 0.040 0.000 0.818 73 A HN 0.561 nan 8.150 nan 0.000 0.445 74 R N -0.832 119.664 120.500 -0.007 0.000 2.115 74 R HA 0.098 4.438 4.340 0.001 0.000 0.226 74 R C 1.968 178.247 176.300 -0.036 0.000 1.100 74 R CA 1.065 57.153 56.100 -0.021 0.000 0.980 74 R CB -0.388 29.898 30.300 -0.024 0.000 0.875 74 R HN 0.488 nan 8.270 nan 0.000 0.445 75 L N 0.106 121.301 121.223 -0.047 0.000 2.156 75 L HA -0.055 4.285 4.340 0.001 0.000 0.208 75 L C 2.461 179.298 176.870 -0.055 0.000 1.095 75 L CA 0.848 55.652 54.840 -0.060 0.000 0.770 75 L CB -0.354 41.660 42.059 -0.076 0.000 0.914 75 L HN 0.207 nan 8.230 nan 0.000 0.439 76 A N -0.545 122.243 122.820 -0.053 0.000 2.119 76 A HA 0.085 4.406 4.320 0.001 0.000 0.217 76 A C 2.257 179.823 177.584 -0.030 0.000 1.153 76 A CA 1.459 53.468 52.037 -0.047 0.000 0.692 76 A CB -0.259 18.713 19.000 -0.047 0.000 0.799 76 A HN 0.400 nan 8.150 nan 0.000 0.458 77 A N -1.241 121.564 122.820 -0.026 0.000 1.983 77 A HA 0.437 4.757 4.320 0.001 0.000 0.207 77 A C 2.223 179.796 177.584 -0.020 0.000 1.412 77 A CA 1.071 53.097 52.037 -0.018 0.000 0.750 77 A CB -0.977 18.015 19.000 -0.013 0.000 1.047 77 A HN 0.615 nan 8.150 nan 0.000 0.504 78 G N -1.250 107.535 108.800 -0.024 0.000 2.572 78 G HA2 -0.015 3.946 3.960 0.001 0.000 0.216 78 G HA3 -0.015 3.946 3.960 0.001 0.000 0.216 78 G C 0.975 175.860 174.900 -0.026 0.000 1.133 78 G CA 1.566 46.652 45.100 -0.024 0.000 0.791 78 G HN 0.541 nan 8.290 nan 0.000 0.538 79 C N -0.782 118.500 119.300 -0.029 0.000 3.559 79 C HA 0.368 4.828 4.460 0.001 0.000 0.314 79 C C 0.838 175.813 174.990 -0.024 0.000 1.419 79 C CA -0.856 58.146 59.018 -0.028 0.000 1.775 79 C CB -0.690 27.028 27.740 -0.036 0.000 2.430 79 C HN 0.477 nan 8.230 nan 0.000 0.686 80 N N 0.855 119.541 118.700 -0.024 0.000 2.727 80 N HA -0.153 4.587 4.740 0.001 0.000 0.251 80 N C -1.139 174.356 175.510 -0.025 0.000 1.040 80 N CA 0.314 53.351 53.050 -0.021 0.000 0.712 80 N CB -1.194 37.285 38.487 -0.014 0.000 0.912 80 N HN 0.314 nan 8.380 nan 0.000 0.545 81 L N 0.920 122.121 121.223 -0.036 0.000 2.325 81 L HA 0.665 5.005 4.340 0.001 0.000 0.278 81 L C -1.687 175.150 176.870 -0.056 0.000 1.023 81 L CA -1.955 52.858 54.840 -0.044 0.000 0.811 81 L CB 0.998 43.025 42.059 -0.053 0.000 1.249 81 L HN 0.085 nan 8.230 nan 0.000 0.431 82 P HA 0.295 nan 4.420 nan 0.000 0.275 82 P C -0.927 176.308 177.300 -0.108 0.000 1.227 82 P CA -0.247 62.813 63.100 -0.068 0.000 0.781 82 P CB 0.683 32.354 31.700 -0.048 0.000 0.906 83 I N 3.698 124.177 120.570 -0.152 0.000 2.433 83 I HA 0.393 4.563 4.170 0.001 0.000 0.292 83 I C 0.279 176.243 176.117 -0.255 0.000 1.001 83 I CA -0.766 60.378 61.300 -0.261 0.000 1.119 83 I CB 1.127 38.869 38.000 -0.431 0.000 1.289 83 I HN 0.271 nan 8.210 nan 0.000 0.438 84 I N 5.791 126.223 120.570 -0.231 0.000 2.389 84 I HA 0.322 4.493 4.170 0.001 0.000 0.288 84 I C -0.573 175.450 176.117 -0.156 0.000 0.999 84 I CA -0.584 60.627 61.300 -0.149 0.000 1.129 84 I CB 1.458 39.416 38.000 -0.070 0.000 1.288 84 I HN 0.211 nan 8.210 nan 0.000 0.444 85 F N 6.267 126.214 119.950 -0.005 0.000 2.412 85 F HA 0.374 4.903 4.527 0.003 0.000 0.348 85 F C 0.469 176.268 175.800 -0.002 0.000 1.102 85 F CA -0.200 57.799 58.000 -0.002 0.000 1.196 85 F CB 0.673 39.673 39.000 0.001 0.000 1.144 85 F HN 0.199 nan 8.300 nan 0.000 0.541 86 I N 2.900 123.598 120.570 0.212 0.000 2.342 86 I HA 0.301 4.472 4.170 0.001 0.000 0.291 86 I C 0.276 176.457 176.117 0.105 0.000 1.010 86 I CA -0.250 61.120 61.300 0.118 0.000 1.308 86 I CB 1.091 39.137 38.000 0.077 0.000 1.400 86 I HN 0.644 nan 8.210 nan 0.000 0.488 87 T N 1.224 115.819 114.554 0.068 0.000 2.940 87 T HA 0.500 4.851 4.350 0.001 0.000 0.288 87 T C -0.167 174.548 174.700 0.026 0.000 1.045 87 T CA -0.786 61.335 62.100 0.035 0.000 1.018 87 T CB 1.846 70.725 68.868 0.019 0.000 1.151 87 T HN 0.420 nan 8.240 nan 0.000 0.529 88 S N -0.356 115.354 115.700 0.017 0.000 2.652 88 S HA 0.505 4.975 4.470 0.001 0.000 0.270 88 S C 0.581 175.190 174.600 0.014 0.000 1.243 88 S CA -0.604 57.605 58.200 0.016 0.000 0.999 88 S CB 0.451 63.662 63.200 0.019 0.000 0.973 88 S HN 0.852 nan 8.310 nan 0.000 0.544 89 S N 1.646 117.351 115.700 0.009 0.000 2.581 89 S HA 0.155 4.625 4.470 0.001 0.000 0.245 89 S C -0.096 174.508 174.600 0.005 0.000 1.115 89 S CA -0.689 57.515 58.200 0.008 0.000 1.093 89 S CB -0.195 63.007 63.200 0.002 0.000 0.853 89 S HN 0.771 nan 8.310 nan 0.000 0.479 90 Q N 1.678 121.490 119.800 0.021 0.000 2.613 90 Q HA 0.201 4.541 4.340 0.001 0.000 0.228 90 Q C -0.765 175.294 176.000 0.098 0.000 1.318 90 Q CA -0.449 55.374 55.803 0.035 0.000 0.907 90 Q CB -0.724 28.063 28.738 0.081 0.000 1.593 90 Q HN 0.470 nan 8.270 nan 0.000 0.559 91 D N 0.320 120.751 120.400 0.051 0.000 2.398 91 D HA 0.004 4.645 4.640 0.001 0.000 0.247 91 D C 0.932 177.325 176.300 0.154 0.000 1.227 91 D CA -0.787 53.258 54.000 0.076 0.000 0.980 91 D CB 0.609 41.429 40.800 0.033 0.000 1.106 91 D HN 0.112 nan 8.370 nan 0.000 0.493 92 V N 0.020 120.015 119.914 0.134 0.000 2.515 92 V HA -0.200 3.920 4.120 0.001 0.000 0.250 92 V C 2.015 178.191 176.094 0.137 0.000 1.058 92 V CA 1.761 64.159 62.300 0.163 0.000 1.064 92 V CB -1.101 30.764 31.823 0.071 0.000 0.675 92 V HN 0.509 nan 8.190 nan 0.000 0.461 93 E N 0.829 121.070 120.200 0.067 0.000 2.204 93 E HA -0.168 4.183 4.350 0.001 0.000 0.195 93 E C 2.269 178.869 176.600 -0.001 0.000 0.990 93 E CA 1.719 58.138 56.400 0.032 0.000 0.821 93 E CB -0.311 29.397 29.700 0.014 0.000 0.750 93 E HN 0.833 nan 8.360 nan 0.000 0.477 94 T N -1.016 113.505 114.554 -0.056 0.000 2.904 94 T HA -0.082 4.268 4.350 0.001 0.000 0.267 94 T C 1.516 176.073 174.700 -0.238 0.000 1.059 94 T CA 0.621 62.612 62.100 -0.182 0.000 1.137 94 T CB -0.325 68.362 68.868 -0.301 0.000 0.879 94 T HN 0.033 nan 8.240 nan 0.000 0.467 95 F N 1.774 121.717 119.950 -0.012 0.000 2.558 95 F HA 0.180 4.707 4.527 0.001 0.000 0.298 95 F C 2.715 178.516 175.800 0.003 0.000 1.119 95 F CA 0.208 58.191 58.000 -0.028 0.000 1.451 95 F CB -0.352 38.570 39.000 -0.130 0.000 1.091 95 F HN 0.059 nan 8.300 nan 0.000 0.563 96 Q N 0.117 120.000 119.800 0.138 0.000 2.137 96 Q HA -0.012 4.329 4.340 0.001 0.000 0.198 96 Q C 2.327 178.368 176.000 0.068 0.000 0.960 96 Q CA 0.892 56.749 55.803 0.090 0.000 0.847 96 Q CB -0.352 28.422 28.738 0.060 0.000 0.915 96 Q HN 0.399 nan 8.270 nan 0.000 0.448 97 R N 0.478 121.003 120.500 0.042 0.000 2.081 97 R HA -0.025 4.316 4.340 0.001 0.000 0.235 97 R C 2.176 178.505 176.300 0.047 0.000 1.131 97 R CA 1.188 57.304 56.100 0.027 0.000 0.960 97 R CB -0.334 29.965 30.300 -0.001 0.000 0.856 97 R HN 0.178 nan 8.270 nan 0.000 0.436 98 A N 1.592 124.455 122.820 0.071 0.000 1.969 98 A HA -0.175 4.145 4.320 0.001 0.000 0.218 98 A C 2.069 179.755 177.584 0.170 0.000 1.169 98 A CA 1.189 53.304 52.037 0.129 0.000 0.635 98 A CB -0.369 18.767 19.000 0.226 0.000 0.810 98 A HN 0.195 nan 8.150 nan 0.000 0.445 99 K N -0.022 120.486 120.400 0.179 0.000 2.074 99 K HA -0.207 4.113 4.320 0.001 0.000 0.209 99 K C 2.067 178.719 176.600 0.085 0.000 1.048 99 K CA 1.731 58.106 56.287 0.146 0.000 0.926 99 K CB -0.178 32.391 32.500 0.115 0.000 0.713 99 K HN 0.467 nan 8.250 nan 0.000 0.444 100 R N -0.013 120.526 120.500 0.064 0.000 2.189 100 R HA -0.044 4.297 4.340 0.001 0.000 0.223 100 R C 2.101 178.421 176.300 0.033 0.000 1.092 100 R CA 0.730 56.854 56.100 0.041 0.000 0.989 100 R CB -0.006 30.313 30.300 0.032 0.000 0.876 100 R HN 0.039 nan 8.270 nan 0.000 0.457 101 V N 0.980 120.915 119.914 0.036 0.000 2.667 101 V HA -0.135 3.985 4.120 0.001 0.000 0.252 101 V C 0.040 176.146 176.094 0.020 0.000 1.065 101 V CA 0.867 63.181 62.300 0.022 0.000 1.083 101 V CB -0.985 30.847 31.823 0.016 0.000 0.692 101 V HN 0.539 nan 8.190 nan 0.000 0.468 102 N N 0.195 118.913 118.700 0.030 0.000 2.614 102 N HA -0.133 4.608 4.740 0.001 0.000 0.276 102 N C -2.337 173.174 175.510 0.003 0.000 1.119 102 N CA 0.167 53.231 53.050 0.023 0.000 0.742 102 N CB -0.836 37.665 38.487 0.023 0.000 0.900 102 N HN 0.488 nan 8.380 nan 0.000 0.549 103 P HA 0.025 nan 4.420 nan 0.000 0.276 103 P C 0.542 177.813 177.300 -0.048 0.000 1.261 103 P CA -0.486 62.566 63.100 -0.081 0.000 0.800 103 P CB 0.560 32.104 31.700 -0.260 0.000 1.066 104 F N 0.482 120.356 119.950 -0.127 0.000 2.186 104 F HA 0.134 4.661 4.527 0.001 0.000 0.299 104 F C 1.048 176.787 175.800 -0.101 0.000 1.090 104 F CA 2.168 60.117 58.000 -0.086 0.000 1.307 104 F CB -0.313 38.651 39.000 -0.061 0.000 1.019 104 F HN 0.606 nan 8.300 nan 0.000 0.489 105 G N -2.102 106.553 108.800 -0.242 0.000 2.325 105 G HA2 0.318 4.279 3.960 0.001 0.000 0.295 105 G HA3 0.318 4.279 3.960 0.001 0.000 0.295 105 G C -2.191 172.491 174.900 -0.364 0.000 1.274 105 G CA -0.778 44.139 45.100 -0.306 0.000 0.857 105 G HN 0.019 nan 8.290 nan 0.000 0.499 106 Y N -0.701 119.626 120.300 0.045 0.000 2.421 106 Y HA 0.707 5.258 4.550 0.001 0.000 0.339 106 Y C -0.111 175.831 175.900 0.070 0.000 0.996 106 Y CA -0.821 57.331 58.100 0.086 0.000 1.046 106 Y CB 2.460 40.986 38.460 0.110 0.000 1.226 106 Y HN 0.391 nan 8.280 nan 0.000 0.445 107 L N 3.238 124.591 121.223 0.216 0.000 2.349 107 L HA 0.788 5.129 4.340 0.001 0.000 0.278 107 L C -0.166 176.785 176.870 0.134 0.000 0.996 107 L CA -1.075 53.853 54.840 0.146 0.000 0.825 107 L CB 1.854 43.981 42.059 0.114 0.000 1.243 107 L HN 0.794 nan 8.230 nan 0.000 0.412 108 A N 3.549 126.431 122.820 0.104 0.000 2.401 108 A HA 0.380 4.701 4.320 0.001 0.000 0.259 108 A C -0.095 177.529 177.584 0.067 0.000 1.103 108 A CA -0.311 51.776 52.037 0.084 0.000 0.789 108 A CB 0.182 19.215 19.000 0.056 0.000 1.035 108 A HN 0.694 nan 8.150 nan 0.000 0.491 109 K N 2.723 123.161 120.400 0.063 0.000 2.350 109 K HA 0.339 4.659 4.320 0.001 0.000 0.279 109 K C -2.192 174.430 176.600 0.037 0.000 1.027 109 K CA -0.974 55.342 56.287 0.049 0.000 0.969 109 K CB 0.361 32.889 32.500 0.047 0.000 0.954 109 K HN 0.561 nan 8.250 nan 0.000 0.474 110 P HA 0.104 nan 4.420 nan 0.000 0.280 110 P C -0.896 176.425 177.300 0.036 0.000 1.244 110 P CA -0.496 62.624 63.100 0.033 0.000 0.784 110 P CB 0.934 32.650 31.700 0.027 0.000 0.913 111 V N 2.385 122.324 119.914 0.041 0.000 2.465 111 V HA 0.463 4.584 4.120 0.001 0.000 0.279 111 V C 0.797 176.916 176.094 0.041 0.000 1.045 111 V CA -0.845 61.483 62.300 0.046 0.000 0.938 111 V CB 0.897 32.752 31.823 0.053 0.000 0.986 111 V HN 0.776 nan 8.190 nan 0.000 0.467 112 A N 3.809 126.654 122.820 0.041 0.000 2.409 112 A HA 0.613 4.934 4.320 0.001 0.000 0.262 112 A C 1.481 179.093 177.584 0.047 0.000 1.113 112 A CA 0.244 52.304 52.037 0.039 0.000 0.790 112 A CB 0.612 19.633 19.000 0.035 0.000 1.046 112 A HN 1.340 nan 8.150 nan 0.000 0.496 113 A N 2.113 124.959 122.820 0.043 0.000 2.076 113 A HA -0.167 4.153 4.320 0.001 0.000 0.220 113 A C 1.480 179.111 177.584 0.079 0.000 1.160 113 A CA 1.970 54.038 52.037 0.051 0.000 0.653 113 A CB -0.519 18.498 19.000 0.030 0.000 0.801 113 A HN 0.836 nan 8.150 nan 0.000 0.455 114 D N 0.032 120.474 120.400 0.071 0.000 2.084 114 D HA -0.126 4.515 4.640 0.001 0.000 0.194 114 D C 1.856 178.209 176.300 0.087 0.000 0.990 114 D CA 1.935 55.987 54.000 0.087 0.000 0.826 114 D CB -1.272 39.563 40.800 0.059 0.000 0.971 114 D HN 0.420 nan 8.370 nan 0.000 0.453 115 T N 1.453 116.047 114.554 0.067 0.000 2.821 115 T HA -0.103 4.247 4.350 0.001 0.000 0.267 115 T C 2.025 176.767 174.700 0.070 0.000 1.046 115 T CA 0.456 62.592 62.100 0.061 0.000 1.139 115 T CB -0.381 68.522 68.868 0.058 0.000 0.871 115 T HN -0.004 nan 8.240 nan 0.000 0.454 116 L N 1.100 122.371 121.223 0.080 0.000 2.012 116 L HA -0.116 4.224 4.340 0.001 0.000 0.210 116 L C 2.410 179.337 176.870 0.095 0.000 1.073 116 L CA 2.018 56.907 54.840 0.082 0.000 0.748 116 L CB -0.830 41.274 42.059 0.076 0.000 0.891 116 L HN 0.326 nan 8.230 nan 0.000 0.431 117 H N -0.376 118.701 119.070 0.012 0.000 2.353 117 H HA -0.098 4.459 4.556 0.001 0.000 0.300 117 H C 2.344 177.669 175.328 -0.004 0.000 1.090 117 H CA 2.005 58.053 56.048 -0.001 0.000 1.327 117 H CB -0.023 29.739 29.762 -0.001 0.000 1.383 117 H HN 0.275 nan 8.280 nan 0.000 0.508 118 R N -0.200 120.180 120.500 -0.200 0.000 2.083 118 R HA -0.091 4.249 4.340 0.001 0.000 0.237 118 R C 2.507 178.736 176.300 -0.119 0.000 1.137 118 R CA 1.646 57.615 56.100 -0.218 0.000 0.951 118 R CB -0.199 30.057 30.300 -0.074 0.000 0.851 118 R HN 0.336 nan 8.270 nan 0.000 0.434 119 S N 0.927 116.616 115.700 -0.018 0.000 2.383 119 S HA -0.063 4.407 4.470 0.001 0.000 0.227 119 S C 2.028 176.519 174.600 -0.181 0.000 1.026 119 S CA 0.922 59.153 58.200 0.051 0.000 0.981 119 S CB -0.166 63.141 63.200 0.178 0.000 0.818 119 S HN 0.217 nan 8.310 nan 0.000 0.472 120 I N 2.306 122.796 120.570 -0.134 0.000 2.163 120 I HA -0.217 3.953 4.170 0.001 0.000 0.240 120 I C 2.883 178.878 176.117 -0.203 0.000 1.081 120 I CA 1.560 62.764 61.300 -0.161 0.000 1.353 120 I CB -0.546 37.427 38.000 -0.045 0.000 1.054 120 I HN 0.461 nan 8.210 nan 0.000 0.407 121 E N 1.134 121.227 120.200 -0.177 0.000 2.110 121 E HA -0.302 4.048 4.350 0.001 0.000 0.193 121 E C 2.261 178.773 176.600 -0.146 0.000 0.988 121 E CA 1.362 57.670 56.400 -0.152 0.000 0.804 121 E CB -0.441 29.148 29.700 -0.184 0.000 0.745 121 E HN 0.483 nan 8.360 nan 0.000 0.458 122 M N 0.652 120.138 119.600 -0.189 0.000 2.254 122 M HA -0.022 4.458 4.480 0.001 0.000 0.265 122 M C 2.254 178.358 176.300 -0.328 0.000 1.066 122 M CA 1.470 56.698 55.300 -0.119 0.000 1.123 122 M CB -0.026 32.592 32.600 0.030 0.000 1.388 122 M HN 0.321 nan 8.290 nan 0.000 0.425 123 A N 0.359 122.714 122.820 -0.775 0.000 1.929 123 A HA -0.067 4.253 4.320 0.001 0.000 0.216 123 A C 1.891 179.262 177.584 -0.353 0.000 1.176 123 A CA 1.118 52.584 52.037 -0.952 0.000 0.628 123 A CB -0.682 17.637 19.000 -1.135 0.000 0.816 123 A HN 0.532 nan 8.150 nan 0.000 0.444 124 I N -1.118 119.319 120.570 -0.223 0.000 2.163 124 I HA -0.240 3.931 4.170 0.001 0.000 0.240 124 I C 2.523 178.611 176.117 -0.048 0.000 1.081 124 I CA 1.781 63.018 61.300 -0.104 0.000 1.353 124 I CB -0.517 37.444 38.000 -0.064 0.000 1.054 124 I HN 0.621 nan 8.210 nan 0.000 0.407 125 H N 1.525 120.531 119.070 -0.106 0.000 2.387 125 H HA -0.221 4.336 4.556 0.001 0.000 0.299 125 H C 2.205 177.508 175.328 -0.043 0.000 1.099 125 H CA 1.959 57.968 56.048 -0.064 0.000 1.315 125 H CB -0.049 29.677 29.762 -0.060 0.000 1.380 125 H HN 0.098 nan 8.280 nan 0.000 0.513 126 K N 0.282 120.549 120.400 -0.222 0.000 2.026 126 K HA -0.201 4.119 4.320 0.001 0.000 0.208 126 K C 2.218 178.730 176.600 -0.147 0.000 1.048 126 K CA 1.726 57.892 56.287 -0.202 0.000 0.929 126 K CB -0.124 32.372 32.500 -0.007 0.000 0.713 126 K HN 0.180 nan 8.250 nan 0.000 0.439 127 K N 1.496 121.836 120.400 -0.100 0.000 2.147 127 K HA -0.100 4.220 4.320 0.001 0.000 0.205 127 K C 1.773 178.333 176.600 -0.068 0.000 1.049 127 K CA 1.475 57.723 56.287 -0.064 0.000 0.936 127 K CB 0.050 32.518 32.500 -0.053 0.000 0.722 127 K HN 0.117 nan 8.250 nan 0.000 0.446 128 K N 0.153 120.502 120.400 -0.085 0.000 2.009 128 K HA -0.142 4.178 4.320 0.001 0.000 0.210 128 K C 2.022 178.576 176.600 -0.077 0.000 1.049 128 K CA 1.973 58.219 56.287 -0.069 0.000 0.929 128 K CB -0.350 32.116 32.500 -0.057 0.000 0.714 128 K HN 0.157 nan 8.250 nan 0.000 0.440 129 L N 0.939 122.086 121.223 -0.126 0.000 2.093 129 L HA -0.128 4.213 4.340 0.001 0.000 0.208 129 L C 1.456 178.287 176.870 -0.065 0.000 1.085 129 L CA 0.971 55.748 54.840 -0.105 0.000 0.755 129 L CB -0.488 41.476 42.059 -0.159 0.000 0.904 129 L HN 0.229 nan 8.230 nan 0.000 0.435 130 E N -0.069 120.095 120.200 -0.061 0.000 3.655 130 E HA 0.134 4.484 4.350 0.001 0.000 0.280 130 E C -0.046 176.537 176.600 -0.027 0.000 1.425 130 E CA -0.816 55.563 56.400 -0.035 0.000 1.341 130 E CB 0.394 30.078 29.700 -0.026 0.000 1.349 130 E HN 0.147 nan 8.360 nan 0.000 0.775 131 E N 0.000 120.189 120.200 -0.018 0.000 2.725 131 E HA 0.000 4.350 4.350 0.001 0.000 0.291 131 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 131 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440