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 1s4i_1_C DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGPFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE L 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.632 177.584 0.081 0.000 1.274 40 A CA 0.000 52.082 52.037 0.076 0.000 0.836 40 A CB 0.000 19.066 19.000 0.110 0.000 0.831 41 F N 1.818 121.805 119.950 0.062 0.000 2.445 41 F HA 0.512 5.038 4.527 -0.002 0.000 0.359 41 F C 1.383 177.236 175.800 0.088 0.000 1.101 41 F CA 1.887 59.944 58.000 0.095 0.000 1.177 41 F CB 1.892 40.962 39.000 0.117 0.000 1.110 41 F HN 0.817 nan 8.300 nan 0.000 0.522 42 G N 1.655 110.592 108.800 0.229 0.000 2.613 42 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.208 42 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.208 42 G C 0.240 175.143 174.900 0.005 0.000 1.318 42 G CA -0.122 45.010 45.100 0.054 0.000 0.559 42 G HN 0.540 nan 8.290 nan 0.000 1.015 43 H N 1.359 120.498 119.070 0.114 0.000 2.680 43 H HA 0.198 4.753 4.556 -0.001 0.000 0.224 43 H C -0.268 175.131 175.328 0.118 0.000 1.866 43 H CA -0.507 55.603 56.048 0.103 0.000 1.302 43 H CB -0.347 29.467 29.762 0.086 0.000 1.709 43 H HN 0.393 nan 8.280 nan 0.000 0.537 44 H N 1.592 120.711 119.070 0.082 0.000 3.192 44 H HA 0.067 4.622 4.556 -0.001 0.000 0.295 44 H C -0.118 175.257 175.328 0.078 0.000 0.943 44 H CA 0.268 56.346 56.048 0.049 0.000 1.416 44 H CB 0.409 30.136 29.762 -0.058 0.000 1.434 44 H HN 0.307 nan 8.280 nan 0.000 0.565 45 V N 4.592 124.444 119.914 -0.104 0.000 2.823 45 V HA 0.406 4.525 4.120 -0.002 0.000 0.312 45 V C -0.911 175.171 176.094 -0.020 0.000 1.072 45 V CA -0.858 61.464 62.300 0.036 0.000 0.937 45 V CB 2.126 34.000 31.823 0.084 0.000 1.013 45 V HN 0.901 nan 8.190 nan 0.000 0.430 46 Q N 5.026 124.889 119.800 0.105 0.000 2.235 46 Q HA 0.647 4.986 4.340 -0.002 0.000 0.256 46 Q C -1.179 174.847 176.000 0.044 0.000 0.951 46 Q CA -0.820 55.046 55.803 0.105 0.000 0.890 46 Q CB 2.530 31.354 28.738 0.143 0.000 1.279 46 Q HN 0.763 nan 8.270 nan 0.000 0.444 47 L N 2.297 123.534 121.223 0.023 0.000 2.287 47 L HA 0.554 4.893 4.340 -0.002 0.000 0.287 47 L C -0.072 176.797 176.870 -0.001 0.000 1.022 47 L CA -1.106 53.723 54.840 -0.018 0.000 0.814 47 L CB 1.114 43.146 42.059 -0.045 0.000 1.217 47 L HN 0.440 nan 8.230 nan 0.000 0.420 48 V N -0.004 119.901 119.914 -0.015 0.000 2.667 48 V HA 0.589 4.708 4.120 -0.002 0.000 0.308 48 V C -0.136 176.029 176.094 0.117 0.000 1.048 48 V CA -0.830 61.507 62.300 0.061 0.000 0.928 48 V CB 1.681 33.572 31.823 0.115 0.000 1.004 48 V HN 0.869 nan 8.190 nan 0.000 0.444 49 N N 3.181 121.970 118.700 0.149 0.000 2.381 49 N HA 0.232 4.971 4.740 -0.002 0.000 0.289 49 N C 0.177 175.859 175.510 0.288 0.000 1.288 49 N CA -0.731 52.435 53.050 0.195 0.000 0.960 49 N CB -0.055 38.491 38.487 0.099 0.000 1.116 49 N HN 0.672 nan 8.380 nan 0.000 0.557 50 R N -0.449 120.143 120.500 0.153 0.000 4.874 50 R HA 0.076 4.415 4.340 -0.002 0.000 0.173 50 R C -0.330 175.960 176.300 -0.017 0.000 2.034 50 R CA 0.425 56.504 56.100 -0.034 0.000 1.630 50 R CB -0.576 29.673 30.300 -0.084 0.000 1.372 50 R HN 0.687 nan 8.270 nan 0.000 0.843 51 E N -1.845 118.390 120.200 0.058 0.000 2.228 51 E HA 0.059 4.408 4.350 -0.002 0.000 0.170 51 E C 0.769 177.409 176.600 0.067 0.000 0.895 51 E CA 0.306 56.731 56.400 0.042 0.000 1.342 51 E CB 0.975 30.692 29.700 0.028 0.000 2.091 51 E HN 0.411 nan 8.360 nan 0.000 0.754 52 G N 1.938 110.808 108.800 0.115 0.000 2.205 52 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.261 52 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.261 52 G C 0.470 175.413 174.900 0.072 0.000 0.980 52 G CA 0.483 45.641 45.100 0.096 0.000 0.632 52 G HN 0.012 nan 8.290 nan 0.000 0.533 53 K N 1.830 122.269 120.400 0.064 0.000 2.253 53 K HA 0.422 4.742 4.320 -0.002 0.000 0.273 53 K C 0.935 177.567 176.600 0.052 0.000 1.118 53 K CA 0.642 56.958 56.287 0.050 0.000 1.100 53 K CB -0.415 32.111 32.500 0.042 0.000 0.932 53 K HN 0.789 nan 8.250 nan 0.000 0.433 54 A N 4.003 126.853 122.820 0.050 0.000 2.505 54 A HA 0.085 4.404 4.320 -0.002 0.000 0.271 54 A C 0.930 178.539 177.584 0.042 0.000 1.112 54 A CA -0.142 51.926 52.037 0.051 0.000 0.781 54 A CB -0.189 18.849 19.000 0.062 0.000 1.059 54 A HN 0.575 nan 8.150 nan 0.000 0.508 55 V N 1.061 120.992 119.914 0.029 0.000 3.043 55 V HA 0.671 4.790 4.120 -0.002 0.000 0.357 55 V C 0.600 176.683 176.094 -0.019 0.000 1.372 55 V CA 0.322 62.626 62.300 0.006 0.000 1.214 55 V CB -1.167 30.654 31.823 -0.004 0.000 1.224 55 V HN 1.953 nan 8.190 nan 0.000 0.507 56 G N 0.680 109.487 108.800 0.011 0.000 2.362 56 G HA2 0.379 4.338 3.960 -0.002 0.000 0.288 56 G HA3 0.379 4.338 3.960 -0.002 0.000 0.288 56 G C -1.298 173.633 174.900 0.051 0.000 1.305 56 G CA -0.246 44.840 45.100 -0.023 0.000 0.910 56 G HN 1.255 nan 8.290 nan 0.000 0.518 57 F N -1.293 118.548 119.950 -0.183 0.000 2.643 57 F HA 0.913 5.440 4.527 -0.001 0.000 0.314 57 F C -1.019 174.553 175.800 -0.381 0.000 1.096 57 F CA -1.504 56.305 58.000 -0.318 0.000 0.953 57 F CB 1.549 40.296 39.000 -0.422 0.000 1.345 57 F HN 0.568 nan 8.300 nan 0.000 0.468 58 I N 1.248 121.725 120.570 -0.155 0.000 2.828 58 I HA 0.460 4.629 4.170 -0.002 0.000 0.302 58 I C -1.053 175.065 176.117 0.002 0.000 1.101 58 I CA -0.699 60.478 61.300 -0.206 0.000 1.031 58 I CB 2.458 40.208 38.000 -0.416 0.000 1.231 58 I HN 0.729 nan 8.210 nan 0.000 0.427 59 E N 4.968 125.244 120.200 0.128 0.000 2.416 59 E HA 0.682 5.031 4.350 -0.002 0.000 0.273 59 E C -1.432 175.383 176.600 0.358 0.000 0.935 59 E CA -0.820 55.743 56.400 0.272 0.000 0.784 59 E CB 3.472 33.428 29.700 0.426 0.000 1.301 59 E HN 0.338 nan 8.360 nan 0.000 0.454 60 I N 1.129 121.900 120.570 0.336 0.000 2.686 60 I HA 0.344 4.513 4.170 -0.002 0.000 0.295 60 I C -0.732 175.359 176.117 -0.044 0.000 1.114 60 I CA -0.768 60.630 61.300 0.164 0.000 1.038 60 I CB 2.285 40.351 38.000 0.110 0.000 1.238 60 I HN 0.202 nan 8.210 nan 0.000 0.420 61 K N 4.959 125.102 120.400 -0.427 0.000 2.376 61 K HA 0.317 4.636 4.320 -0.002 0.000 0.257 61 K C -0.581 175.846 176.600 -0.289 0.000 0.939 61 K CA -0.567 55.347 56.287 -0.622 0.000 0.809 61 K CB 1.830 33.463 32.500 -1.445 0.000 1.121 61 K HN 0.641 nan 8.250 nan 0.000 0.425 62 E N 3.159 123.263 120.200 -0.159 0.000 2.271 62 E HA -0.031 4.319 4.350 -0.002 0.000 0.255 62 E C -0.432 176.106 176.600 -0.103 0.000 1.177 62 E CA 0.136 56.483 56.400 -0.088 0.000 0.946 62 E CB 0.441 30.119 29.700 -0.037 0.000 1.009 62 E HN 0.550 nan 8.360 nan 0.000 0.451 63 S N 3.720 119.368 115.700 -0.086 0.000 2.632 63 S HA 0.264 4.733 4.470 -0.002 0.000 0.267 63 S C -0.833 173.745 174.600 -0.037 0.000 1.193 63 S CA -0.073 58.085 58.200 -0.071 0.000 1.003 63 S CB 0.547 63.719 63.200 -0.047 0.000 1.073 63 S HN 0.669 nan 8.310 nan 0.000 0.553 64 D N 0.888 121.275 120.400 -0.022 0.000 2.668 64 D HA 0.374 5.013 4.640 -0.002 0.000 0.234 64 D C -1.672 174.626 176.300 -0.003 0.000 1.349 64 D CA -0.376 53.617 54.000 -0.011 0.000 0.889 64 D CB -0.697 40.096 40.800 -0.011 0.000 1.520 64 D HN 0.376 nan 8.370 nan 0.000 0.521 65 D N 0.154 120.554 120.400 -0.001 0.000 2.599 65 D HA 0.280 4.920 4.640 -0.002 0.000 0.252 65 D C -0.788 175.514 176.300 0.003 0.000 1.232 65 D CA -0.617 53.382 54.000 -0.001 0.000 0.819 65 D CB 2.081 42.880 40.800 -0.001 0.000 1.401 65 D HN 0.247 nan 8.370 nan 0.000 0.429 66 E N 0.495 120.698 120.200 0.006 0.000 2.264 66 E HA 0.678 5.028 4.350 -0.002 0.000 0.260 66 E C 0.627 177.234 176.600 0.011 0.000 0.961 66 E CA -0.775 55.629 56.400 0.007 0.000 0.834 66 E CB 1.680 31.387 29.700 0.011 0.000 1.230 66 E HN 0.631 nan 8.360 nan 0.000 0.412 67 G N 0.237 109.042 108.800 0.010 0.000 2.503 67 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.235 67 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.235 67 G C -0.895 174.004 174.900 -0.001 0.000 1.179 67 G CA -0.111 44.998 45.100 0.015 0.000 0.944 67 G HN 0.548 nan 8.290 nan 0.000 0.580 68 L N 0.440 121.668 121.223 0.009 0.000 2.371 68 L HA 0.599 4.938 4.340 -0.002 0.000 0.262 68 L C -1.242 175.638 176.870 0.017 0.000 1.006 68 L CA -1.036 53.798 54.840 -0.010 0.000 0.818 68 L CB 2.332 44.393 42.059 0.003 0.000 1.354 68 L HN 0.491 nan 8.230 nan 0.000 0.415 69 D N 2.269 122.655 120.400 -0.025 0.000 2.168 69 D HA 0.573 5.212 4.640 -0.002 0.000 0.246 69 D C -0.562 175.834 176.300 0.160 0.000 1.050 69 D CA -0.004 54.037 54.000 0.067 0.000 0.857 69 D CB 2.262 43.082 40.800 0.034 0.000 1.169 69 D HN 0.222 nan 8.370 nan 0.000 0.453 70 I N 1.665 122.389 120.570 0.258 0.000 2.389 70 I HA 0.149 4.318 4.170 -0.002 0.000 0.288 70 I C -0.041 176.275 176.117 0.332 0.000 0.999 70 I CA -0.686 60.768 61.300 0.257 0.000 1.129 70 I CB 1.733 39.855 38.000 0.204 0.000 1.288 70 I HN 0.262 nan 8.210 nan 0.000 0.444 71 H N 7.834 127.039 119.070 0.226 0.000 2.641 71 H HA 0.442 4.997 4.556 -0.002 0.000 0.295 71 H C -1.336 173.898 175.328 -0.157 0.000 1.070 71 H CA -0.540 55.511 56.048 0.004 0.000 1.257 71 H CB 1.515 31.164 29.762 -0.189 0.000 1.393 71 H HN 0.539 nan 8.280 nan 0.000 0.464 72 I N 4.598 125.022 120.570 -0.242 0.000 2.406 72 I HA 0.201 4.371 4.170 -0.002 0.000 0.290 72 I C -1.072 174.688 176.117 -0.595 0.000 0.999 72 I CA -0.308 60.716 61.300 -0.460 0.000 1.124 72 I CB 1.549 39.338 38.000 -0.351 0.000 1.289 72 I HN 0.438 nan 8.210 nan 0.000 0.441 73 S N 6.544 121.716 115.700 -0.881 0.000 2.789 73 S HA 0.827 5.296 4.470 -0.002 0.000 0.286 73 S C -0.821 173.460 174.600 -0.532 0.000 1.153 73 S CA -0.316 57.434 58.200 -0.750 0.000 1.084 73 S CB 0.912 63.499 63.200 -1.022 0.000 1.036 73 S HN 0.803 nan 8.310 nan 0.000 0.484 74 A N 4.571 127.192 122.820 -0.331 0.000 2.469 74 A HA 0.871 5.190 4.320 -0.002 0.000 0.299 74 A C -0.711 176.788 177.584 -0.142 0.000 1.098 74 A CA -0.868 51.035 52.037 -0.223 0.000 0.737 74 A CB 1.235 20.097 19.000 -0.231 0.000 1.312 74 A HN 0.716 nan 8.150 nan 0.000 0.414 75 N N -0.348 118.298 118.700 -0.090 0.000 2.619 75 N HA 0.505 5.244 4.740 -0.002 0.000 0.294 75 N C 0.210 175.696 175.510 -0.041 0.000 1.279 75 N CA 0.276 53.294 53.050 -0.054 0.000 0.867 75 N CB 1.369 39.839 38.487 -0.028 0.000 1.329 75 N HN 0.898 nan 8.380 nan 0.000 0.557 76 S N -1.413 114.271 115.700 -0.026 0.000 3.257 76 S HA -0.196 4.273 4.470 -0.002 0.000 0.300 76 S C 0.360 174.951 174.600 -0.015 0.000 1.275 76 S CA 0.692 58.883 58.200 -0.014 0.000 1.023 76 S CB -2.058 61.140 63.200 -0.004 0.000 1.180 76 S HN 0.449 nan 8.310 nan 0.000 0.660 77 L N 0.704 121.911 121.223 -0.027 0.000 2.456 77 L HA 0.397 4.736 4.340 -0.002 0.000 0.257 77 L C 1.163 178.023 176.870 -0.017 0.000 1.162 77 L CA -0.766 54.059 54.840 -0.024 0.000 0.808 77 L CB 0.339 42.371 42.059 -0.045 0.000 1.136 77 L HN 0.152 nan 8.230 nan 0.000 0.466 78 R N 2.344 122.838 120.500 -0.010 0.000 2.446 78 R HA 0.110 4.449 4.340 -0.002 0.000 0.325 78 R C -2.273 174.022 176.300 -0.010 0.000 0.997 78 R CA -1.279 54.818 56.100 -0.005 0.000 1.010 78 R CB 0.214 30.515 30.300 0.002 0.000 0.946 78 R HN 0.230 nan 8.270 nan 0.000 0.422 79 P HA -0.029 nan 4.420 nan 0.000 0.260 79 P C 0.374 177.669 177.300 -0.009 0.000 1.172 79 P CA 1.125 64.218 63.100 -0.011 0.000 0.760 79 P CB 0.740 32.434 31.700 -0.009 0.000 0.773 80 G N 2.143 110.936 108.800 -0.012 0.000 2.189 80 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.267 80 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.267 80 G C 0.490 175.385 174.900 -0.007 0.000 0.975 80 G CA 0.070 45.164 45.100 -0.009 0.000 0.644 80 G HN 0.871 nan 8.290 nan 0.000 0.537 81 A N 0.084 122.900 122.820 -0.007 0.000 2.462 81 A HA 0.625 4.944 4.320 -0.002 0.000 0.243 81 A C 0.821 178.403 177.584 -0.003 0.000 1.076 81 A CA 0.974 53.009 52.037 -0.003 0.000 0.773 81 A CB 0.419 19.418 19.000 -0.000 0.000 1.010 81 A HN 1.018 nan 8.150 nan 0.000 0.493 82 S N 1.522 117.222 115.700 0.001 0.000 2.452 82 S HA 0.525 4.994 4.470 -0.002 0.000 0.284 82 S C -0.401 174.211 174.600 0.021 0.000 1.171 82 S CA -0.209 57.996 58.200 0.008 0.000 1.064 82 S CB 0.035 63.233 63.200 -0.002 0.000 0.967 82 S HN 0.502 nan 8.310 nan 0.000 0.484 83 L N 2.473 123.718 121.223 0.036 0.000 2.385 83 L HA 0.540 4.879 4.340 -0.002 0.000 0.273 83 L C 0.939 177.869 176.870 0.101 0.000 0.990 83 L CA -1.075 53.800 54.840 0.058 0.000 0.821 83 L CB 1.550 43.631 42.059 0.038 0.000 1.279 83 L HN 0.745 nan 8.230 nan 0.000 0.412 84 G N 1.820 110.677 108.800 0.095 0.000 2.257 84 G HA2 0.087 4.046 3.960 -0.002 0.000 0.235 84 G HA3 0.087 4.046 3.960 -0.002 0.000 0.235 84 G C -1.081 173.878 174.900 0.099 0.000 1.225 84 G CA 0.337 45.452 45.100 0.025 0.000 0.878 84 G HN 0.391 nan 8.290 nan 0.000 0.505 85 F N 3.341 123.146 119.950 -0.241 0.000 2.671 85 F HA 0.472 4.999 4.527 -0.002 0.000 0.332 85 F C -0.445 175.327 175.800 -0.048 0.000 1.189 85 F CA -1.304 56.655 58.000 -0.069 0.000 0.988 85 F CB 0.932 39.980 39.000 0.081 0.000 1.258 85 F HN 0.645 nan 8.300 nan 0.000 0.471 86 H N 5.095 124.231 119.070 0.111 0.000 2.747 86 H HA 0.633 5.188 4.556 -0.001 0.000 0.371 86 H C -0.710 174.449 175.328 -0.283 0.000 1.161 86 H CA -1.281 54.682 56.048 -0.142 0.000 1.167 86 H CB 2.567 32.232 29.762 -0.162 0.000 1.732 86 H HN 0.395 nan 8.280 nan 0.000 0.544 87 I N 2.680 123.063 120.570 -0.313 0.000 2.342 87 I HA 0.141 4.310 4.170 -0.002 0.000 0.291 87 I C -0.676 175.215 176.117 -0.376 0.000 1.010 87 I CA -0.147 60.869 61.300 -0.473 0.000 1.308 87 I CB 0.213 37.844 38.000 -0.615 0.000 1.400 87 I HN 0.403 nan 8.210 nan 0.000 0.488 88 Y N 3.559 123.764 120.300 -0.158 0.000 2.568 88 Y HA 0.163 4.712 4.550 -0.002 0.000 0.327 88 Y C 1.480 177.363 175.900 -0.028 0.000 1.163 88 Y CA -0.674 57.405 58.100 -0.035 0.000 1.219 88 Y CB 1.009 39.467 38.460 -0.004 0.000 1.308 88 Y HN 0.586 nan 8.280 nan 0.000 0.503 89 E N 0.239 120.555 120.200 0.194 0.000 2.435 89 E HA 0.021 4.370 4.350 -0.002 0.000 0.195 89 E C -0.165 176.495 176.600 0.101 0.000 1.029 89 E CA 0.551 57.051 56.400 0.167 0.000 0.865 89 E CB 0.457 30.236 29.700 0.133 0.000 0.833 89 E HN 0.382 nan 8.360 nan 0.000 0.510 90 K N 0.288 120.738 120.400 0.084 0.000 2.371 90 K HA 0.349 4.668 4.320 -0.002 0.000 0.251 90 K C -0.237 176.383 176.600 0.033 0.000 0.934 90 K CA -0.570 55.747 56.287 0.050 0.000 0.798 90 K CB 1.829 34.359 32.500 0.050 0.000 1.204 90 K HN 0.073 nan 8.250 nan 0.000 0.427 91 G N 1.595 110.408 108.800 0.022 0.000 2.991 91 G HA2 0.018 3.977 3.960 -0.002 0.000 0.262 91 G HA3 0.018 3.977 3.960 -0.002 0.000 0.262 91 G C -0.407 174.515 174.900 0.036 0.000 0.765 91 G CA 0.238 45.353 45.100 0.026 0.000 2.051 91 G HN 0.266 nan 8.290 nan 0.000 0.602 92 S N -0.161 115.560 115.700 0.036 0.000 2.672 92 S HA 0.392 4.861 4.470 -0.002 0.000 0.291 92 S C -0.486 174.155 174.600 0.067 0.000 1.145 92 S CA -0.645 57.587 58.200 0.052 0.000 1.013 92 S CB 0.873 64.106 63.200 0.055 0.000 1.017 92 S HN 0.254 nan 8.310 nan 0.000 0.487 93 c N 5.621 124.274 118.600 0.088 0.000 2.787 93 c HA 0.475 5.044 4.570 -0.002 0.000 0.265 93 c C -0.065 174.210 174.090 0.308 0.000 1.190 93 c CA -0.690 55.730 56.329 0.152 0.000 1.616 93 c CB -1.042 41.433 42.510 -0.058 0.000 1.732 93 c HN 0.699 nan 8.230 nan 0.000 0.433 94 V N 3.324 123.408 119.914 0.284 0.000 2.406 94 V HA 0.343 4.462 4.120 -0.002 0.000 0.272 94 V C 0.457 176.601 176.094 0.083 0.000 1.043 94 V CA -0.346 62.048 62.300 0.157 0.000 0.915 94 V CB 0.808 32.677 31.823 0.078 0.000 0.988 94 V HN 0.676 nan 8.190 nan 0.000 0.466 95 R N 5.706 126.210 120.500 0.006 0.000 2.615 95 R HA 0.333 4.672 4.340 -0.002 0.000 0.270 95 R C -1.163 174.998 176.300 -0.233 0.000 1.081 95 R CA -0.961 55.010 56.100 -0.215 0.000 1.154 95 R CB 0.215 30.472 30.300 -0.071 0.000 1.063 95 R HN 0.534 nan 8.270 nan 0.000 0.519 96 P HA 0.010 nan 4.420 nan 0.000 0.214 96 P C -0.101 176.615 177.300 -0.974 0.000 1.163 96 P CA 0.874 63.642 63.100 -0.553 0.000 0.881 96 P CB 0.084 31.596 31.700 -0.314 0.000 0.775 97 D N -0.478 119.600 120.400 -0.537 0.000 2.311 97 D HA -0.213 4.426 4.640 -0.002 0.000 0.204 97 D C 0.264 176.377 176.300 -0.312 0.000 1.000 97 D CA 0.934 54.703 54.000 -0.384 0.000 0.910 97 D CB -0.888 39.801 40.800 -0.184 0.000 0.900 97 D HN 0.112 nan 8.370 nan 0.000 0.463 98 F N -1.049 118.856 119.950 -0.074 0.000 2.987 98 F HA -0.277 4.250 4.527 -0.002 0.000 0.309 98 F C 1.549 177.274 175.800 -0.126 0.000 0.724 98 F CA 0.614 58.554 58.000 -0.100 0.000 1.079 98 F CB -1.755 37.164 39.000 -0.136 0.000 1.432 98 F HN 0.020 nan 8.300 nan 0.000 0.351 99 E N 0.383 120.592 120.200 0.015 0.000 2.233 99 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 99 E C 1.269 177.875 176.600 0.010 0.000 1.004 99 E CA 1.492 57.886 56.400 -0.009 0.000 0.819 99 E CB -0.393 29.295 29.700 -0.019 0.000 0.738 99 E HN 0.538 nan 8.360 nan 0.000 0.478 100 S N -0.164 115.559 115.700 0.037 0.000 3.158 100 S HA 0.691 5.160 4.470 -0.002 0.000 0.215 100 S C -0.088 174.559 174.600 0.078 0.000 1.359 100 S CA -0.108 58.120 58.200 0.047 0.000 0.974 100 S CB 0.873 64.099 63.200 0.044 0.000 1.336 100 S HN 0.256 nan 8.310 nan 0.000 0.488 101 A N 1.235 124.083 122.820 0.047 0.000 2.550 101 A HA 0.801 5.120 4.320 -0.002 0.000 0.295 101 A C -0.042 177.565 177.584 0.039 0.000 1.001 101 A CA -0.463 51.594 52.037 0.034 0.000 0.660 101 A CB 0.209 19.235 19.000 0.042 0.000 1.308 101 A HN 0.968 nan 8.150 nan 0.000 0.426 102 G N -0.449 108.407 108.800 0.094 0.000 3.356 102 G HA2 0.800 4.759 3.960 -0.002 0.000 0.178 102 G HA3 0.800 4.759 3.960 -0.002 0.000 0.178 102 G C 0.865 175.863 174.900 0.164 0.000 1.175 102 G CA 0.008 45.167 45.100 0.099 0.000 0.840 102 G HN 2.646 nan 8.290 nan 0.000 0.658 103 G N 0.199 109.100 108.800 0.169 0.000 3.414 103 G HA2 0.031 3.990 3.960 -0.002 0.000 0.504 103 G HA3 0.031 3.990 3.960 -0.002 0.000 0.504 103 G C -2.509 172.508 174.900 0.195 0.000 0.936 103 G CA -0.158 45.014 45.100 0.120 0.000 0.748 103 G HN 0.515 nan 8.290 nan 0.000 0.408 104 P HA 0.058 nan 4.420 nan 0.000 0.261 104 P C 0.288 177.423 177.300 -0.274 0.000 1.165 104 P CA 0.193 63.053 63.100 -0.400 0.000 0.759 104 P CB 0.249 31.484 31.700 -0.774 0.000 0.772 105 F N 4.429 124.163 119.950 -0.361 0.000 2.462 105 F HA 0.227 4.753 4.527 -0.001 0.000 0.360 105 F C 0.580 176.255 175.800 -0.209 0.000 1.134 105 F CA 0.106 57.967 58.000 -0.232 0.000 1.148 105 F CB 0.011 38.881 39.000 -0.217 0.000 1.147 105 F HN 0.177 nan 8.300 nan 0.000 0.550 106 N N 7.928 126.200 118.700 -0.713 0.000 2.664 106 N HA 0.273 5.012 4.740 -0.002 0.000 0.287 106 N C -2.007 173.217 175.510 -0.477 0.000 1.869 106 N CA -1.594 51.157 53.050 -0.499 0.000 0.832 106 N CB 0.386 38.657 38.487 -0.361 0.000 1.293 106 N HN 0.241 nan 8.380 nan 0.000 0.498 107 P HA -0.097 nan 4.420 nan 0.000 0.218 107 P C 0.799 177.955 177.300 -0.239 0.000 1.148 107 P CA 0.815 63.660 63.100 -0.425 0.000 0.822 107 P CB 0.513 31.957 31.700 -0.427 0.000 0.784 108 L N -1.182 119.915 121.223 -0.211 0.000 2.629 108 L HA 0.183 4.522 4.340 -0.002 0.000 0.230 108 L C 0.384 177.191 176.870 -0.105 0.000 1.151 108 L CA -0.023 54.735 54.840 -0.136 0.000 0.924 108 L CB -1.781 40.201 42.059 -0.128 0.000 1.137 108 L HN -0.031 nan 8.230 nan 0.000 0.457 109 N N 0.776 119.413 118.700 -0.105 0.000 2.669 109 N HA -0.245 4.494 4.740 -0.002 0.000 0.266 109 N C -0.293 175.197 175.510 -0.034 0.000 1.024 109 N CA 0.709 53.722 53.050 -0.062 0.000 0.766 109 N CB -0.322 38.131 38.487 -0.057 0.000 0.898 109 N HN 0.315 nan 8.380 nan 0.000 0.548 110 K N 0.501 120.899 120.400 -0.004 0.000 2.288 110 K HA 0.390 4.709 4.320 -0.002 0.000 0.234 110 K C 0.162 176.781 176.600 0.031 0.000 1.037 110 K CA -0.834 55.440 56.287 -0.021 0.000 0.914 110 K CB 1.022 33.466 32.500 -0.093 0.000 1.197 110 K HN 0.261 nan 8.250 nan 0.000 0.471 111 E N 0.481 120.646 120.200 -0.059 0.000 2.322 111 E HA 0.064 4.413 4.350 -0.002 0.000 0.257 111 E C -0.706 175.621 176.600 -0.454 0.000 1.155 111 E CA -0.368 55.976 56.400 -0.093 0.000 0.936 111 E CB 0.680 30.347 29.700 -0.055 0.000 1.130 111 E HN 0.367 nan 8.360 nan 0.000 0.465 112 H N -0.781 117.938 119.070 -0.586 0.000 2.525 112 H HA 0.468 5.023 4.556 -0.002 0.000 0.339 112 H C -0.335 174.745 175.328 -0.414 0.000 1.109 112 H CA 0.804 56.330 56.048 -0.871 0.000 1.352 112 H CB 0.901 30.392 29.762 -0.453 0.000 1.461 112 H HN 0.562 nan 8.280 nan 0.000 0.533 113 G N 3.490 111.536 108.800 -1.258 0.000 3.187 113 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.682 113 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.682 113 G C 0.089 174.713 174.900 -0.460 0.000 1.266 113 G CA -0.288 44.264 45.100 -0.913 0.000 0.902 113 G HN 0.647 nan 8.290 nan 0.000 0.589 114 F N 0.656 120.323 119.950 -0.472 0.000 2.408 114 F HA -0.072 4.454 4.527 -0.002 0.000 0.300 114 F C 2.171 177.885 175.800 -0.143 0.000 1.090 114 F CA 0.982 58.741 58.000 -0.402 0.000 1.427 114 F CB 0.152 38.790 39.000 -0.603 0.000 1.070 114 F HN 0.404 nan 8.300 nan 0.000 0.549 115 N N -0.778 117.990 118.700 0.113 0.000 2.220 115 N HA -0.033 4.706 4.740 -0.002 0.000 0.195 115 N C -0.050 175.497 175.510 0.062 0.000 1.123 115 N CA 0.111 53.233 53.050 0.121 0.000 0.874 115 N CB -0.211 38.380 38.487 0.173 0.000 0.995 115 N HN 0.015 nan 8.380 nan 0.000 0.498 116 N N 1.851 120.562 118.700 0.019 0.000 2.458 116 N HA 0.141 4.880 4.740 -0.002 0.000 0.270 116 N C -1.757 173.756 175.510 0.006 0.000 1.102 116 N CA -1.511 51.539 53.050 0.001 0.000 0.967 116 N CB 1.643 40.101 38.487 -0.048 0.000 1.078 116 N HN -0.093 nan 8.380 nan 0.000 0.471 117 P HA -0.066 nan 4.420 nan 0.000 0.217 117 P C 0.776 178.072 177.300 -0.006 0.000 1.148 117 P CA 1.219 64.323 63.100 0.007 0.000 0.828 117 P CB 0.258 31.961 31.700 0.006 0.000 0.783 118 M N -0.922 118.667 119.600 -0.018 0.000 2.637 118 M HA 0.273 4.752 4.480 -0.002 0.000 0.286 118 M C 0.844 177.109 176.300 -0.059 0.000 1.246 118 M CA -0.380 54.900 55.300 -0.032 0.000 0.978 118 M CB -0.721 31.863 32.600 -0.025 0.000 1.417 118 M HN -0.223 nan 8.290 nan 0.000 0.487 119 G N -0.039 108.728 108.800 -0.055 0.000 2.507 119 G HA2 0.399 4.358 3.960 -0.002 0.000 0.271 119 G HA3 0.399 4.358 3.960 -0.002 0.000 0.271 119 G C -0.596 174.247 174.900 -0.095 0.000 1.189 119 G CA -0.070 44.977 45.100 -0.088 0.000 0.859 119 G HN 0.752 nan 8.290 nan 0.000 0.542 120 H N -1.019 117.849 119.070 -0.337 0.000 4.019 120 H HA -0.168 4.387 4.556 -0.002 0.000 0.361 120 H C -0.853 174.358 175.328 -0.194 0.000 0.961 120 H CA 0.123 55.963 56.048 -0.347 0.000 1.100 120 H CB -2.517 27.102 29.762 -0.237 0.000 1.332 120 H HN 0.830 nan 8.280 nan 0.000 0.364 121 H N 3.987 123.024 119.070 -0.055 0.000 2.897 121 H HA 0.385 4.940 4.556 -0.002 0.000 0.347 121 H C 1.515 176.862 175.328 0.032 0.000 1.068 121 H CA 0.024 56.023 56.048 -0.081 0.000 1.426 121 H CB 1.202 30.899 29.762 -0.108 0.000 1.410 121 H HN 0.823 nan 8.280 nan 0.000 0.597 122 A N 3.173 126.060 122.820 0.112 0.000 2.024 122 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 122 A C 2.302 180.065 177.584 0.299 0.000 1.164 122 A CA 1.592 53.745 52.037 0.194 0.000 0.643 122 A CB -0.597 18.512 19.000 0.183 0.000 0.806 122 A HN 0.869 nan 8.150 nan 0.000 0.451 123 G N -0.800 108.168 108.800 0.279 0.000 3.233 123 G HA2 0.250 4.209 3.960 -0.002 0.000 0.227 123 G HA3 0.250 4.209 3.960 -0.002 0.000 0.227 123 G C -0.491 174.422 174.900 0.022 0.000 1.175 123 G CA -0.159 45.022 45.100 0.134 0.000 0.781 123 G HN 0.298 nan 8.290 nan 0.000 0.542 124 D N 0.923 121.355 120.400 0.055 0.000 2.312 124 D HA 0.423 5.062 4.640 -0.002 0.000 0.252 124 D C 0.322 176.610 176.300 -0.021 0.000 1.150 124 D CA 0.326 54.258 54.000 -0.112 0.000 0.870 124 D CB 1.786 42.264 40.800 -0.536 0.000 1.153 124 D HN 0.076 nan 8.370 nan 0.000 0.457 125 L N 3.025 124.289 121.223 0.068 0.000 2.301 125 L HA 0.499 4.839 4.340 -0.002 0.000 0.264 125 L C -2.313 174.762 176.870 0.341 0.000 1.016 125 L CA -2.318 52.659 54.840 0.228 0.000 0.821 125 L CB 1.739 43.826 42.059 0.046 0.000 1.346 125 L HN 0.055 nan 8.230 nan 0.000 0.429 126 P HA 0.063 nan 4.420 nan 0.000 0.269 126 P C -1.043 176.545 177.300 0.481 0.000 1.209 126 P CA -0.172 63.237 63.100 0.515 0.000 0.776 126 P CB 0.227 32.140 31.700 0.356 0.000 0.876 127 N N 0.800 119.797 118.700 0.496 0.000 2.345 127 N HA 0.017 4.756 4.740 -0.002 0.000 0.243 127 N C -0.254 175.378 175.510 0.203 0.000 1.246 127 N CA -0.174 53.056 53.050 0.301 0.000 0.863 127 N CB -0.012 38.581 38.487 0.176 0.000 1.096 127 N HN 0.340 nan 8.380 nan 0.000 0.446 128 L N 1.932 123.220 121.223 0.109 0.000 2.349 128 L HA 0.171 4.510 4.340 -0.002 0.000 0.275 128 L C 0.197 177.067 176.870 -0.001 0.000 1.115 128 L CA -0.237 54.597 54.840 -0.011 0.000 0.820 128 L CB 0.618 42.582 42.059 -0.159 0.000 1.135 128 L HN 0.440 nan 8.230 nan 0.000 0.445 129 E N 3.706 123.901 120.200 -0.008 0.000 2.092 129 E HA 0.290 4.639 4.350 -0.002 0.000 0.271 129 E C -0.793 175.789 176.600 -0.030 0.000 0.919 129 E CA -0.478 55.917 56.400 -0.009 0.000 0.760 129 E CB 2.065 31.769 29.700 0.006 0.000 1.106 129 E HN 0.166 nan 8.360 nan 0.000 0.408 130 V N 2.508 122.404 119.914 -0.031 0.000 2.465 130 V HA 0.383 4.502 4.120 -0.002 0.000 0.279 130 V C 1.054 177.130 176.094 -0.029 0.000 1.045 130 V CA -0.438 61.837 62.300 -0.041 0.000 0.938 130 V CB 1.554 33.354 31.823 -0.039 0.000 0.986 130 V HN 0.733 nan 8.190 nan 0.000 0.467 131 G N 2.830 111.611 108.800 -0.032 0.000 2.653 131 G HA2 0.410 4.369 3.960 -0.002 0.000 0.265 131 G HA3 0.410 4.369 3.960 -0.002 0.000 0.265 131 G C 1.115 176.003 174.900 -0.020 0.000 1.237 131 G CA 0.123 45.209 45.100 -0.024 0.000 0.946 131 G HN 0.986 nan 8.290 nan 0.000 0.522 132 A N -0.633 122.178 122.820 -0.015 0.000 1.972 132 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 132 A C 2.037 179.613 177.584 -0.013 0.000 1.169 132 A CA 2.050 54.080 52.037 -0.012 0.000 0.635 132 A CB -0.605 18.390 19.000 -0.009 0.000 0.810 132 A HN 0.628 nan 8.150 nan 0.000 0.446 133 D N -0.734 119.656 120.400 -0.016 0.000 2.585 133 D HA -0.244 4.395 4.640 -0.002 0.000 0.190 133 D C 1.616 177.904 176.300 -0.021 0.000 1.057 133 D CA 2.490 56.478 54.000 -0.019 0.000 0.900 133 D CB -0.544 40.241 40.800 -0.025 0.000 0.900 133 D HN 0.835 nan 8.370 nan 0.000 0.463 134 G N -0.439 108.346 108.800 -0.024 0.000 2.162 134 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 134 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 134 G C 0.210 175.085 174.900 -0.042 0.000 0.976 134 G CA 0.784 45.867 45.100 -0.028 0.000 0.655 134 G HN 0.455 nan 8.290 nan 0.000 0.533 135 K N -0.535 119.836 120.400 -0.048 0.000 2.267 135 K HA 0.777 5.096 4.320 -0.002 0.000 0.246 135 K C -0.703 175.846 176.600 -0.085 0.000 0.954 135 K CA -0.730 55.516 56.287 -0.069 0.000 0.824 135 K CB 3.144 35.608 32.500 -0.060 0.000 1.167 135 K HN 0.489 nan 8.250 nan 0.000 0.431 136 V N 0.737 120.578 119.914 -0.122 0.000 2.789 136 V HA 0.491 4.610 4.120 -0.002 0.000 0.311 136 V C -1.909 174.085 176.094 -0.165 0.000 1.073 136 V CA -0.388 61.831 62.300 -0.135 0.000 0.921 136 V CB 1.956 33.683 31.823 -0.159 0.000 1.009 136 V HN 0.873 nan 8.190 nan 0.000 0.426 137 D N 4.463 124.789 120.400 -0.124 0.000 2.411 137 D HA 0.492 5.132 4.640 -0.002 0.000 0.239 137 D C -1.029 175.244 176.300 -0.046 0.000 1.307 137 D CA 0.179 54.107 54.000 -0.121 0.000 0.930 137 D CB 1.398 42.148 40.800 -0.084 0.000 1.395 137 D HN 0.941 nan 8.370 nan 0.000 0.536 138 V N -0.352 119.542 119.914 -0.033 0.000 3.159 138 V HA 0.717 4.836 4.120 -0.002 0.000 0.308 138 V C -0.581 175.564 176.094 0.086 0.000 1.190 138 V CA -1.018 61.293 62.300 0.018 0.000 1.037 138 V CB 1.941 33.766 31.823 0.004 0.000 1.060 138 V HN 0.159 nan 8.190 nan 0.000 0.437 139 I N 3.527 124.140 120.570 0.072 0.000 2.339 139 I HA 0.682 4.851 4.170 -0.002 0.000 0.290 139 I C 0.136 176.331 176.117 0.129 0.000 0.994 139 I CA -0.258 61.114 61.300 0.121 0.000 1.191 139 I CB 1.610 39.660 38.000 0.083 0.000 1.343 139 I HN 0.917 nan 8.210 nan 0.000 0.458 140 M N 4.315 124.018 119.600 0.172 0.000 2.716 140 M HA 0.591 5.070 4.480 -0.002 0.000 0.307 140 M C -1.121 175.274 176.300 0.159 0.000 1.223 140 M CA -0.640 54.758 55.300 0.162 0.000 0.871 140 M CB 2.158 34.882 32.600 0.207 0.000 1.739 140 M HN 0.498 nan 8.290 nan 0.000 0.475 141 N N 0.893 119.665 118.700 0.119 0.000 2.399 141 N HA 0.605 5.344 4.740 -0.002 0.000 0.295 141 N C -1.797 173.771 175.510 0.097 0.000 1.048 141 N CA -0.329 52.778 53.050 0.095 0.000 0.886 141 N CB 2.114 40.636 38.487 0.059 0.000 1.185 141 N HN 0.889 nan 8.380 nan 0.000 0.487 142 A N 4.706 127.583 122.820 0.096 0.000 2.654 142 A HA 0.397 4.716 4.320 -0.002 0.000 0.345 142 A C -1.701 175.930 177.584 0.078 0.000 1.368 142 A CA -1.423 50.673 52.037 0.098 0.000 0.895 142 A CB 0.736 19.798 19.000 0.104 0.000 1.143 142 A HN 0.641 nan 8.150 nan 0.000 0.490 143 P HA -0.080 nan 4.420 nan 0.000 0.221 143 P C -0.061 177.282 177.300 0.071 0.000 1.150 143 P CA 1.101 64.236 63.100 0.058 0.000 0.800 143 P CB 0.268 31.996 31.700 0.046 0.000 0.787 144 D N 0.343 120.808 120.400 0.108 0.000 2.722 144 D HA 0.099 4.738 4.640 -0.002 0.000 0.239 144 D C 0.730 177.122 176.300 0.154 0.000 1.249 144 D CA 0.391 54.462 54.000 0.118 0.000 0.830 144 D CB 0.092 40.971 40.800 0.133 0.000 1.025 144 D HN 0.281 nan 8.370 nan 0.000 0.486 145 T N -3.352 111.261 114.554 0.097 0.000 2.887 145 T HA 0.693 5.042 4.350 -0.002 0.000 0.292 145 T C -0.395 174.318 174.700 0.021 0.000 1.087 145 T CA -0.885 61.248 62.100 0.056 0.000 1.009 145 T CB 2.775 71.616 68.868 -0.045 0.000 1.203 145 T HN -0.088 nan 8.240 nan 0.000 0.518 146 S N -0.495 115.197 115.700 -0.014 0.000 2.565 146 S HA 0.553 5.022 4.470 -0.002 0.000 0.269 146 S C -0.526 174.039 174.600 -0.059 0.000 1.153 146 S CA -0.924 57.264 58.200 -0.020 0.000 0.835 146 S CB 1.219 64.426 63.200 0.012 0.000 1.122 146 S HN 0.754 nan 8.310 nan 0.000 0.462 147 L N 1.289 122.476 121.223 -0.060 0.000 2.731 147 L HA 0.385 4.724 4.340 -0.002 0.000 0.240 147 L C 0.066 176.912 176.870 -0.042 0.000 1.120 147 L CA -0.054 54.733 54.840 -0.088 0.000 0.913 147 L CB 0.032 42.007 42.059 -0.139 0.000 1.213 147 L HN 0.454 nan 8.230 nan 0.000 0.515 148 K N 2.021 122.411 120.400 -0.017 0.000 2.338 148 K HA 0.113 4.432 4.320 -0.002 0.000 0.290 148 K C 0.237 176.841 176.600 0.006 0.000 1.069 148 K CA -0.097 56.190 56.287 0.000 0.000 0.941 148 K CB 0.529 33.032 32.500 0.004 0.000 1.023 148 K HN -0.098 nan 8.250 nan 0.000 0.477 149 K N 1.106 121.512 120.400 0.009 0.000 2.518 149 K HA -0.093 4.226 4.320 -0.002 0.000 0.276 149 K C 1.023 177.632 176.600 0.014 0.000 0.974 149 K CA 1.528 57.823 56.287 0.014 0.000 0.986 149 K CB 0.432 32.941 32.500 0.015 0.000 0.901 149 K HN 0.892 nan 8.250 nan 0.000 0.497 150 G N 1.278 110.088 108.800 0.016 0.000 2.176 150 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 150 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 150 G C 0.114 175.023 174.900 0.014 0.000 0.979 150 G CA 0.465 45.573 45.100 0.013 0.000 0.641 150 G HN 0.594 nan 8.290 nan 0.000 0.530 151 S N -0.071 115.641 115.700 0.021 0.000 2.499 151 S HA 0.518 4.987 4.470 -0.002 0.000 0.279 151 S C 1.569 176.193 174.600 0.039 0.000 1.219 151 S CA -0.023 58.193 58.200 0.027 0.000 1.062 151 S CB 1.097 64.317 63.200 0.033 0.000 0.978 151 S HN 0.341 nan 8.310 nan 0.000 0.489 152 K N 3.005 123.421 120.400 0.028 0.000 2.160 152 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 152 K C 0.853 177.497 176.600 0.074 0.000 1.047 152 K CA 1.358 57.658 56.287 0.021 0.000 0.930 152 K CB -0.194 32.299 32.500 -0.010 0.000 0.720 152 K HN 0.602 nan 8.250 nan 0.000 0.450 153 L N 0.919 122.217 121.223 0.125 0.000 2.741 153 L HA 0.103 4.442 4.340 -0.002 0.000 0.237 153 L C 0.352 177.396 176.870 0.290 0.000 1.178 153 L CA -0.612 54.391 54.840 0.271 0.000 0.973 153 L CB -0.299 41.864 42.059 0.172 0.000 1.255 153 L HN 0.059 nan 8.230 nan 0.000 0.498 154 N N 2.039 120.854 118.700 0.192 0.000 2.497 154 N HA 0.048 4.787 4.740 -0.002 0.000 0.268 154 N C 0.758 176.254 175.510 -0.024 0.000 1.171 154 N CA 0.120 53.206 53.050 0.060 0.000 0.948 154 N CB 1.135 39.649 38.487 0.044 0.000 1.069 154 N HN 0.344 nan 8.380 nan 0.000 0.460 155 I N 0.578 121.012 120.570 -0.227 0.000 4.057 155 I HA 0.270 4.439 4.170 -0.002 0.000 0.334 155 I C 0.453 176.437 176.117 -0.222 0.000 1.308 155 I CA -0.063 60.981 61.300 -0.426 0.000 1.125 155 I CB 0.278 37.899 38.000 -0.630 0.000 1.034 155 I HN 0.267 nan 8.210 nan 0.000 0.401 156 L N 3.236 124.378 121.223 -0.135 0.000 3.084 156 L HA 0.446 4.785 4.340 -0.002 0.000 0.238 156 L C -0.326 176.524 176.870 -0.034 0.000 1.327 156 L CA -0.345 54.440 54.840 -0.090 0.000 1.094 156 L CB -0.785 41.197 42.059 -0.127 0.000 1.477 156 L HN 0.406 nan 8.230 nan 0.000 0.514 157 D N -2.661 117.729 120.400 -0.016 0.000 2.588 157 D HA 0.160 4.799 4.640 -0.002 0.000 0.268 157 D C 0.801 177.112 176.300 0.018 0.000 1.176 157 D CA -0.460 53.548 54.000 0.012 0.000 1.080 157 D CB 0.394 41.213 40.800 0.032 0.000 1.186 157 D HN 0.042 nan 8.370 nan 0.000 0.619 158 E N -0.166 120.048 120.200 0.023 0.000 2.464 158 E HA -0.310 4.039 4.350 -0.002 0.000 0.250 158 E C 1.225 177.840 176.600 0.025 0.000 1.063 158 E CA 2.587 59.001 56.400 0.024 0.000 1.155 158 E CB -0.450 29.265 29.700 0.025 0.000 1.041 158 E HN 0.580 nan 8.360 nan 0.000 0.495 159 D N -0.005 120.412 120.400 0.029 0.000 2.234 159 D HA 0.082 4.721 4.640 -0.002 0.000 0.205 159 D C 1.326 177.641 176.300 0.024 0.000 0.962 159 D CA 1.130 55.148 54.000 0.029 0.000 0.855 159 D CB -0.084 40.739 40.800 0.037 0.000 0.951 159 D HN 0.376 nan 8.370 nan 0.000 0.500 160 G N -0.101 108.707 108.800 0.013 0.000 2.741 160 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.222 160 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.222 160 G C -0.301 174.579 174.900 -0.033 0.000 1.364 160 G CA -0.114 44.982 45.100 -0.006 0.000 0.866 160 G HN 0.288 nan 8.290 nan 0.000 0.555 161 S N -1.137 114.521 115.700 -0.070 0.000 2.661 161 S HA 0.926 5.395 4.470 -0.002 0.000 0.285 161 S C 0.046 174.586 174.600 -0.100 0.000 1.138 161 S CA 0.171 58.291 58.200 -0.134 0.000 0.855 161 S CB 1.930 64.922 63.200 -0.347 0.000 1.136 161 S HN 2.155 nan 8.310 nan 0.000 0.484 162 A N 0.919 123.664 122.820 -0.125 0.000 2.371 162 A HA 0.813 5.132 4.320 -0.002 0.000 0.311 162 A C -1.465 176.017 177.584 -0.170 0.000 1.068 162 A CA -0.518 51.486 52.037 -0.055 0.000 0.744 162 A CB 0.344 19.344 19.000 -0.001 0.000 1.239 162 A HN 0.569 nan 8.150 nan 0.000 0.435 163 F N 2.116 122.090 119.950 0.040 0.000 2.410 163 F HA 0.581 5.107 4.527 -0.001 0.000 0.349 163 F C 0.316 176.193 175.800 0.127 0.000 1.117 163 F CA -0.050 58.003 58.000 0.089 0.000 1.104 163 F CB 1.272 40.361 39.000 0.148 0.000 1.122 163 F HN 0.318 nan 8.300 nan 0.000 0.483 164 I N 4.979 125.762 120.570 0.356 0.000 2.582 164 I HA 0.417 4.586 4.170 -0.002 0.000 0.292 164 I C -0.630 175.697 176.117 0.350 0.000 1.066 164 I CA -0.747 60.681 61.300 0.212 0.000 1.053 164 I CB 2.346 40.349 38.000 0.005 0.000 1.241 164 I HN 0.396 nan 8.210 nan 0.000 0.421 165 I N 4.666 125.346 120.570 0.184 0.000 2.437 165 I HA 0.380 4.549 4.170 -0.002 0.000 0.298 165 I C 0.039 176.193 176.117 0.062 0.000 0.984 165 I CA -0.556 60.855 61.300 0.184 0.000 1.214 165 I CB 1.273 39.304 38.000 0.051 0.000 1.365 165 I HN 0.492 nan 8.210 nan 0.000 0.469 166 H N 3.131 122.244 119.070 0.071 0.000 2.649 166 H HA 0.235 4.790 4.556 -0.002 0.000 0.337 166 H C 0.135 175.494 175.328 0.052 0.000 1.282 166 H CA -0.576 55.513 56.048 0.068 0.000 1.333 166 H CB 2.147 31.948 29.762 0.066 0.000 1.787 166 H HN 0.618 nan 8.280 nan 0.000 0.632 167 E N -0.011 120.311 120.200 0.203 0.000 2.230 167 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 167 E C 0.008 176.663 176.600 0.091 0.000 0.987 167 E CA 0.641 57.108 56.400 0.112 0.000 0.841 167 E CB 0.694 30.447 29.700 0.088 0.000 0.783 167 E HN 0.404 nan 8.360 nan 0.000 0.481 168 Q N -1.179 118.683 119.800 0.104 0.000 2.668 168 Q HA 0.598 4.937 4.340 -0.002 0.000 0.298 168 Q C -1.433 174.598 176.000 0.051 0.000 1.071 168 Q CA -0.765 55.074 55.803 0.060 0.000 0.789 168 Q CB 1.878 30.643 28.738 0.046 0.000 1.497 168 Q HN 0.150 nan 8.270 nan 0.000 0.460 169 A N 1.009 123.844 122.820 0.024 0.000 2.445 169 A HA 0.113 4.432 4.320 -0.002 0.000 0.242 169 A C -0.507 177.081 177.584 0.007 0.000 1.075 169 A CA 0.035 52.076 52.037 0.007 0.000 0.777 169 A CB 0.169 19.151 19.000 -0.029 0.000 1.013 169 A HN 0.605 nan 8.150 nan 0.000 0.493 170 D N 0.777 121.198 120.400 0.035 0.000 2.312 170 D HA 0.159 4.798 4.640 -0.002 0.000 0.252 170 D C 0.293 176.580 176.300 -0.022 0.000 1.150 170 D CA -0.191 53.879 54.000 0.116 0.000 0.870 170 D CB 1.071 42.095 40.800 0.372 0.000 1.153 170 D HN 0.529 nan 8.370 nan 0.000 0.457 171 D N 3.081 123.502 120.400 0.036 0.000 2.349 171 D HA -0.127 4.512 4.640 -0.002 0.000 0.224 171 D C 0.405 176.767 176.300 0.102 0.000 1.029 171 D CA 0.050 54.040 54.000 -0.016 0.000 0.879 171 D CB -0.712 40.096 40.800 0.014 0.000 0.906 171 D HN 0.658 nan 8.370 nan 0.000 0.528 172 Y N -0.723 119.623 120.300 0.077 0.000 4.177 172 Y HA -0.280 4.269 4.550 -0.002 0.000 0.227 172 Y C 0.893 176.769 175.900 -0.039 0.000 1.154 172 Y CA 0.086 58.166 58.100 -0.034 0.000 1.887 172 Y CB -1.423 37.034 38.460 -0.005 0.000 1.594 172 Y HN 0.260 nan 8.280 nan 0.000 0.668 173 L N -1.748 119.593 121.223 0.197 0.000 2.463 173 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 173 L C 0.786 177.731 176.870 0.126 0.000 1.082 173 L CA 0.664 55.574 54.840 0.117 0.000 0.997 173 L CB 0.742 42.853 42.059 0.087 0.000 1.953 173 L HN 0.004 nan 8.230 nan 0.000 0.499 174 T N 1.475 116.106 114.554 0.128 0.000 2.910 174 T HA 0.191 4.540 4.350 -0.002 0.000 0.293 174 T C -0.225 174.510 174.700 0.058 0.000 1.015 174 T CA -0.115 62.027 62.100 0.070 0.000 1.094 174 T CB 0.790 69.680 68.868 0.036 0.000 0.968 174 T HN 0.149 nan 8.240 nan 0.000 0.521 175 N N 2.599 121.321 118.700 0.037 0.000 2.524 175 N HA 0.316 5.055 4.740 -0.002 0.000 0.283 175 N C -1.455 174.054 175.510 -0.001 0.000 1.142 175 N CA -1.309 51.758 53.050 0.028 0.000 0.984 175 N CB 0.904 39.420 38.487 0.049 0.000 1.155 175 N HN 0.445 nan 8.380 nan 0.000 0.467 176 P HA 0.223 nan 4.420 nan 0.000 0.267 176 P C -0.594 176.619 177.300 -0.145 0.000 1.289 176 P CA 0.229 63.343 63.100 0.023 0.000 0.866 176 P CB 0.713 32.442 31.700 0.049 0.000 1.309 177 S N -0.708 114.767 115.700 -0.376 0.000 3.041 177 S HA 0.429 4.898 4.470 -0.002 0.000 0.250 177 S C 0.897 175.096 174.600 -0.669 0.000 0.898 177 S CA 0.096 57.841 58.200 -0.759 0.000 1.100 177 S CB 0.270 63.351 63.200 -0.198 0.000 1.149 177 S HN 0.324 nan 8.310 nan 0.000 0.540 178 G N 2.748 111.225 108.800 -0.539 0.000 2.160 178 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.251 178 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.251 178 G C 0.148 175.026 174.900 -0.038 0.000 1.008 178 G CA 0.072 45.104 45.100 -0.113 0.000 0.724 178 G HN 0.485 nan 8.290 nan 0.000 0.514 179 N N -1.550 117.115 118.700 -0.057 0.000 2.735 179 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 179 N C 1.168 176.673 175.510 -0.009 0.000 1.083 179 N CA 1.289 54.330 53.050 -0.014 0.000 0.703 179 N CB -1.348 37.142 38.487 0.003 0.000 1.005 179 N HN 0.611 nan 8.380 nan 0.000 0.550 180 S N -0.896 114.775 115.700 -0.048 0.000 2.593 180 S HA 0.323 4.792 4.470 -0.002 0.000 0.217 180 S C 1.454 176.098 174.600 0.073 0.000 0.966 180 S CA 0.442 58.608 58.200 -0.057 0.000 0.914 180 S CB 0.311 63.306 63.200 -0.341 0.000 0.776 180 S HN 0.970 nan 8.310 nan 0.000 0.523 181 G N 1.754 110.616 108.800 0.103 0.000 2.601 181 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.252 181 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.252 181 G C 0.041 175.093 174.900 0.253 0.000 1.294 181 G CA -0.604 44.585 45.100 0.149 0.000 0.912 181 G HN 0.878 nan 8.290 nan 0.000 0.574 182 A N -0.093 122.819 122.820 0.154 0.000 2.445 182 A HA 0.590 4.909 4.320 -0.002 0.000 0.242 182 A C 0.991 178.625 177.584 0.085 0.000 1.075 182 A CA 0.668 52.769 52.037 0.106 0.000 0.777 182 A CB 0.136 19.163 19.000 0.046 0.000 1.013 182 A HN 0.831 nan 8.150 nan 0.000 0.493 183 R N 1.305 121.785 120.500 -0.033 0.000 2.343 183 R HA 0.234 4.573 4.340 -0.002 0.000 0.326 183 R C 0.642 177.004 176.300 0.103 0.000 1.055 183 R CA 0.290 56.298 56.100 -0.154 0.000 0.961 183 R CB 0.015 30.241 30.300 -0.122 0.000 0.978 183 R HN 0.777 nan 8.270 nan 0.000 0.443 184 I N -0.775 119.848 120.570 0.088 0.000 3.708 184 I HA 0.187 4.356 4.170 -0.002 0.000 0.302 184 I C -0.086 176.183 176.117 0.253 0.000 1.255 184 I CA -0.060 61.340 61.300 0.166 0.000 1.362 184 I CB 0.770 38.822 38.000 0.087 0.000 1.100 184 I HN 0.079 nan 8.210 nan 0.000 0.434 185 V N 1.168 121.134 119.914 0.086 0.000 2.777 185 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 185 V C -1.219 174.696 176.094 -0.299 0.000 1.112 185 V CA -0.757 61.510 62.300 -0.055 0.000 0.917 185 V CB 1.825 33.636 31.823 -0.020 0.000 1.018 185 V HN 0.392 nan 8.190 nan 0.000 0.426 186 c N 3.148 121.433 118.600 -0.525 0.000 2.880 186 c HA 0.977 5.546 4.570 -0.002 0.000 0.320 186 c C 0.077 173.971 174.090 -0.327 0.000 1.176 186 c CA 0.346 56.286 56.329 -0.648 0.000 1.390 186 c CB 1.016 42.551 42.510 -1.625 0.000 1.846 186 c HN 1.356 nan 8.230 nan 0.000 0.478 187 G N 2.840 111.571 108.800 -0.115 0.000 2.740 187 G HA2 0.783 4.742 3.960 -0.002 0.000 0.296 187 G HA3 0.783 4.742 3.960 -0.002 0.000 0.296 187 G C -1.141 173.817 174.900 0.097 0.000 1.439 187 G CA 0.201 45.307 45.100 0.011 0.000 1.066 187 G HN 1.493 nan 8.290 nan 0.000 0.527 188 A N 1.483 124.351 122.820 0.081 0.000 2.292 188 A HA 0.744 5.063 4.320 -0.002 0.000 0.319 188 A C -0.808 176.855 177.584 0.132 0.000 1.206 188 A CA -0.589 51.502 52.037 0.090 0.000 0.835 188 A CB 1.484 20.517 19.000 0.055 0.000 1.164 188 A HN 1.128 nan 8.150 nan 0.000 0.505 189 L N 4.815 126.117 121.223 0.132 0.000 2.280 189 L HA 0.568 4.907 4.340 -0.002 0.000 0.287 189 L C 0.295 177.212 176.870 0.078 0.000 1.023 189 L CA -0.423 54.499 54.840 0.138 0.000 0.819 189 L CB 0.439 42.591 42.059 0.155 0.000 1.212 189 L HN 0.975 nan 8.230 nan 0.000 0.420 190 L N 0.000 121.278 121.223 0.091 0.000 2.949 190 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 190 L CA 0.000 54.884 54.840 0.073 0.000 0.813 190 L CB 0.000 42.107 42.059 0.081 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502