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 2c3i_1_B DATA FIRST_RESID 37 DATA SEQUENCE QYQVGPLLGS GGFGSVYSGI RVSDNLPVAI KHVEKDRISD WGEXXXGTRV DATA SEQUENCE PMEVVLLKKV SSGFSGVIRL LDWFERPDSF VLILERPEPV QDLFDFITER DATA SEQUENCE GALQEELARS FFWQVLEAVR HCHNCGVLHR DIKDENILID LNRGELKLID DATA SEQUENCE FGSGALLKDT VYTDFDGTRV YSPPEWIRYH RYHGRSAAVW SLGILLYDMV DATA SEQUENCE CGDIPFEHDE EIIGGQVFFR QRVSSECQHL IRWCLALRPS DRPTFEEIQN DATA SEQUENCE HPWMQDVLLP QETAEIHLH 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 175.651 176.000 -0.581 0.000 1.003 37 Q CA 0.000 55.589 55.803 -0.357 0.000 1.022 37 Q CB 0.000 28.488 28.738 -0.417 0.000 1.108 38 Y N 1.478 121.775 120.300 -0.004 0.000 2.409 38 Y HA 0.473 5.023 4.550 -0.001 0.000 0.343 38 Y C -0.491 175.411 175.900 0.003 0.000 0.973 38 Y CA -0.686 57.424 58.100 0.017 0.000 1.064 38 Y CB 1.845 40.330 38.460 0.041 0.000 1.207 38 Y HN -0.025 nan 8.280 nan 0.000 0.452 39 Q N 2.900 122.790 119.800 0.149 0.000 2.340 39 Q HA 0.471 4.810 4.340 -0.001 0.000 0.259 39 Q C -1.354 174.708 176.000 0.103 0.000 0.964 39 Q CA -0.648 55.208 55.803 0.089 0.000 0.900 39 Q CB 1.125 29.898 28.738 0.058 0.000 1.228 39 Q HN 0.637 nan 8.270 nan 0.000 0.449 40 V N 4.274 124.231 119.914 0.071 0.000 2.455 40 V HA 0.335 4.454 4.120 -0.001 0.000 0.273 40 V C 0.920 177.062 176.094 0.081 0.000 1.045 40 V CA -0.035 62.302 62.300 0.062 0.000 0.976 40 V CB 0.647 32.451 31.823 -0.032 0.000 0.993 40 V HN 0.874 nan 8.190 nan 0.000 0.475 41 G N 6.043 114.920 108.800 0.128 0.000 2.641 41 G HA2 0.592 4.552 3.960 -0.001 0.000 0.239 41 G HA3 0.592 4.552 3.960 -0.001 0.000 0.239 41 G C -2.514 172.506 174.900 0.199 0.000 1.402 41 G CA -1.120 44.060 45.100 0.132 0.000 1.046 41 G HN 0.604 nan 8.290 nan 0.000 0.565 42 P HA 0.158 nan 4.420 nan 0.000 0.270 42 P C -0.454 176.941 177.300 0.159 0.000 1.223 42 P CA -0.488 62.708 63.100 0.159 0.000 0.785 42 P CB 0.838 32.591 31.700 0.087 0.000 0.923 43 L N 2.180 123.421 121.223 0.030 0.000 2.410 43 L HA 0.047 4.387 4.340 -0.001 0.000 0.273 43 L C 1.079 177.865 176.870 -0.141 0.000 1.144 43 L CA 0.430 55.090 54.840 -0.300 0.000 0.863 43 L CB -0.405 41.420 42.059 -0.391 0.000 1.140 43 L HN 0.296 nan 8.230 nan 0.000 0.463 44 L N 4.729 125.875 121.223 -0.127 0.000 2.307 44 L HA 0.422 4.762 4.340 -0.001 0.000 0.211 44 L C 1.034 177.894 176.870 -0.018 0.000 1.099 44 L CA 0.480 55.300 54.840 -0.034 0.000 0.816 44 L CB -0.474 41.583 42.059 -0.003 0.000 0.952 44 L HN 0.855 nan 8.230 nan 0.000 0.455 45 G N -0.803 107.982 108.800 -0.026 0.000 2.325 45 G HA2 0.386 4.346 3.960 -0.001 0.000 0.297 45 G HA3 0.386 4.346 3.960 -0.001 0.000 0.297 45 G C -1.554 173.415 174.900 0.116 0.000 1.448 45 G CA 0.069 45.209 45.100 0.067 0.000 0.838 45 G HN 0.024 nan 8.290 nan 0.000 0.579 46 S N -1.207 114.533 115.700 0.067 0.000 2.570 46 S HA 1.004 5.474 4.470 -0.001 0.000 0.270 46 S C 0.108 174.386 174.600 -0.537 0.000 1.149 46 S CA 0.521 58.584 58.200 -0.228 0.000 0.837 46 S CB 1.865 64.947 63.200 -0.197 0.000 1.124 46 S HN 2.675 nan 8.310 nan 0.000 0.465 47 G N 0.436 108.549 108.800 -1.145 0.000 2.485 47 G HA2 0.480 4.440 3.960 -0.001 0.000 0.182 47 G HA3 0.480 4.440 3.960 -0.001 0.000 0.182 47 G C 0.653 175.093 174.900 -0.766 0.000 1.172 47 G CA 0.166 44.782 45.100 -0.807 0.000 0.996 47 G HN 1.492 nan 8.290 nan 0.000 0.496 48 G N 0.093 108.620 108.800 -0.454 0.000 2.448 48 G HA2 0.084 4.044 3.960 -0.001 0.000 0.219 48 G HA3 0.084 4.044 3.960 -0.001 0.000 0.219 48 G C 1.535 176.316 174.900 -0.199 0.000 1.127 48 G CA 1.820 46.780 45.100 -0.233 0.000 0.766 48 G HN 0.857 nan 8.290 nan 0.000 0.552 49 F N 0.111 120.022 119.950 -0.065 0.000 2.748 49 F HA 0.449 4.975 4.527 -0.001 0.000 0.299 49 F C 1.264 177.047 175.800 -0.029 0.000 1.154 49 F CA -0.369 57.593 58.000 -0.063 0.000 1.446 49 F CB -0.370 38.592 39.000 -0.063 0.000 1.112 49 F HN 0.390 nan 8.300 nan 0.000 0.584 50 G N 0.157 108.754 108.800 -0.338 0.000 2.416 50 G HA2 0.034 3.994 3.960 -0.001 0.000 0.203 50 G HA3 0.034 3.994 3.960 -0.001 0.000 0.203 50 G C -0.957 173.848 174.900 -0.157 0.000 1.227 50 G CA -0.460 44.567 45.100 -0.123 0.000 1.041 50 G HN 0.378 nan 8.290 nan 0.000 0.546 51 S N -0.681 115.075 115.700 0.094 0.000 2.561 51 S HA 0.668 5.137 4.470 -0.001 0.000 0.303 51 S C -0.312 174.421 174.600 0.222 0.000 1.110 51 S CA -0.426 57.825 58.200 0.085 0.000 1.034 51 S CB 1.884 65.118 63.200 0.057 0.000 1.010 51 S HN 1.178 nan 8.310 nan 0.000 0.482 52 V N 4.248 124.235 119.914 0.121 0.000 2.448 52 V HA 0.494 4.613 4.120 -0.001 0.000 0.295 52 V C -1.322 174.748 176.094 -0.041 0.000 1.025 52 V CA -0.601 61.791 62.300 0.153 0.000 0.859 52 V CB 0.750 32.664 31.823 0.151 0.000 0.988 52 V HN 0.849 nan 8.190 nan 0.000 0.431 53 Y N 1.650 122.036 120.300 0.144 0.000 2.468 53 Y HA 0.513 5.062 4.550 -0.001 0.000 0.342 53 Y C 0.796 176.746 175.900 0.083 0.000 1.021 53 Y CA -0.420 57.747 58.100 0.111 0.000 1.079 53 Y CB 2.105 40.643 38.460 0.131 0.000 1.226 53 Y HN 0.582 nan 8.280 nan 0.000 0.460 54 S N 0.925 116.755 115.700 0.217 0.000 2.585 54 S HA 0.708 5.177 4.470 -0.001 0.000 0.273 54 S C 0.050 174.750 174.600 0.166 0.000 1.339 54 S CA 0.103 58.394 58.200 0.152 0.000 1.028 54 S CB 0.214 63.481 63.200 0.113 0.000 0.906 54 S HN 0.954 nan 8.310 nan 0.000 0.528 55 G N 0.670 109.548 108.800 0.130 0.000 2.677 55 G HA2 0.606 4.565 3.960 -0.001 0.000 0.291 55 G HA3 0.606 4.565 3.960 -0.001 0.000 0.291 55 G C -1.054 173.929 174.900 0.139 0.000 1.435 55 G CA -0.123 45.059 45.100 0.137 0.000 0.826 55 G HN 1.434 nan 8.290 nan 0.000 0.491 56 I N -2.214 118.455 120.570 0.165 0.000 2.619 56 I HA 0.804 4.973 4.170 -0.001 0.000 0.292 56 I C -0.338 175.906 176.117 0.211 0.000 1.100 56 I CA -1.397 59.997 61.300 0.157 0.000 1.043 56 I CB 1.231 39.289 38.000 0.097 0.000 1.239 56 I HN 0.887 nan 8.210 nan 0.000 0.420 57 R N 2.968 123.597 120.500 0.216 0.000 2.316 57 R HA 0.518 4.857 4.340 -0.001 0.000 0.314 57 R C 0.653 176.949 176.300 -0.007 0.000 1.069 57 R CA -0.139 56.031 56.100 0.116 0.000 0.959 57 R CB 1.511 31.896 30.300 0.141 0.000 0.987 57 R HN 0.824 nan 8.270 nan 0.000 0.446 58 V N 2.916 122.773 119.914 -0.095 0.000 2.307 58 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 58 V C 1.937 177.998 176.094 -0.054 0.000 1.045 58 V CA 2.257 64.519 62.300 -0.063 0.000 1.024 58 V CB -0.332 31.439 31.823 -0.088 0.000 0.651 58 V HN 0.931 nan 8.190 nan 0.000 0.449 59 S N 1.342 116.991 115.700 -0.084 0.000 2.428 59 S HA -0.242 4.227 4.470 -0.001 0.000 0.240 59 S C 1.166 175.752 174.600 -0.022 0.000 1.036 59 S CA 1.751 59.918 58.200 -0.056 0.000 1.009 59 S CB -0.374 62.783 63.200 -0.071 0.000 0.803 59 S HN 0.959 nan 8.310 nan 0.000 0.486 60 D N -1.655 118.741 120.400 -0.008 0.000 2.825 60 D HA 0.030 4.670 4.640 -0.001 0.000 0.294 60 D C -0.195 176.119 176.300 0.024 0.000 1.651 60 D CA -0.405 53.601 54.000 0.010 0.000 0.847 60 D CB -1.833 38.978 40.800 0.018 0.000 1.389 60 D HN 0.217 nan 8.370 nan 0.000 0.426 61 N N 0.316 119.032 118.700 0.026 0.000 2.693 61 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 61 N C -0.344 175.199 175.510 0.055 0.000 1.119 61 N CA 0.372 53.446 53.050 0.040 0.000 0.717 61 N CB -0.845 37.660 38.487 0.030 0.000 1.071 61 N HN 0.340 nan 8.380 nan 0.000 0.555 62 L N 2.011 123.274 121.223 0.067 0.000 2.477 62 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 62 L C -1.883 175.045 176.870 0.096 0.000 1.157 62 L CA -0.717 54.170 54.840 0.079 0.000 0.889 62 L CB 0.360 42.474 42.059 0.092 0.000 1.158 62 L HN -0.102 nan 8.230 nan 0.000 0.473 63 P HA 0.150 nan 4.420 nan 0.000 0.267 63 P C -1.081 176.269 177.300 0.084 0.000 1.205 63 P CA 0.003 63.151 63.100 0.079 0.000 0.765 63 P CB 0.813 32.549 31.700 0.059 0.000 0.828 64 V N -0.128 119.840 119.914 0.090 0.000 3.160 64 V HA 0.958 5.078 4.120 -0.001 0.000 0.310 64 V C -0.942 175.184 176.094 0.054 0.000 1.181 64 V CA -1.588 60.751 62.300 0.064 0.000 1.047 64 V CB 1.862 33.716 31.823 0.051 0.000 1.068 64 V HN 0.560 nan 8.190 nan 0.000 0.441 65 A N 2.256 125.094 122.820 0.031 0.000 2.342 65 A HA 0.923 5.242 4.320 -0.001 0.000 0.323 65 A C -0.733 176.867 177.584 0.027 0.000 1.125 65 A CA -0.716 51.350 52.037 0.048 0.000 0.785 65 A CB 0.933 19.956 19.000 0.038 0.000 1.221 65 A HN 0.938 nan 8.150 nan 0.000 0.463 66 I N 1.848 122.472 120.570 0.089 0.000 2.382 66 I HA 0.370 4.540 4.170 -0.001 0.000 0.286 66 I C -0.064 176.159 176.117 0.177 0.000 1.002 66 I CA -0.282 61.057 61.300 0.064 0.000 1.135 66 I CB 1.742 39.787 38.000 0.074 0.000 1.288 66 I HN 0.669 nan 8.210 nan 0.000 0.448 67 K N 5.944 126.381 120.400 0.061 0.000 2.358 67 K HA 0.457 4.777 4.320 -0.001 0.000 0.260 67 K C -1.102 175.527 176.600 0.049 0.000 0.956 67 K CA -0.554 55.817 56.287 0.140 0.000 0.834 67 K CB 0.949 33.517 32.500 0.113 0.000 1.102 67 K HN 0.569 nan 8.250 nan 0.000 0.431 68 H N 2.919 122.115 119.070 0.210 0.000 2.481 68 H HA 0.347 4.902 4.556 -0.001 0.000 0.333 68 H C -0.721 174.693 175.328 0.143 0.000 1.066 68 H CA -0.849 55.309 56.048 0.184 0.000 1.209 68 H CB 1.792 31.672 29.762 0.196 0.000 1.445 68 H HN 0.415 nan 8.280 nan 0.000 0.488 69 V N 0.632 120.684 119.914 0.230 0.000 2.638 69 V HA 0.361 4.481 4.120 -0.001 0.000 0.306 69 V C 0.038 176.235 176.094 0.172 0.000 1.052 69 V CA -1.090 61.302 62.300 0.153 0.000 0.885 69 V CB 2.563 34.435 31.823 0.080 0.000 0.999 69 V HN 0.594 nan 8.190 nan 0.000 0.424 70 E N 2.686 122.961 120.200 0.124 0.000 2.331 70 E HA 0.290 4.640 4.350 -0.001 0.000 0.272 70 E C 0.473 177.169 176.600 0.160 0.000 1.036 70 E CA -0.304 56.175 56.400 0.131 0.000 0.864 70 E CB 2.009 31.763 29.700 0.089 0.000 1.035 70 E HN 0.702 nan 8.360 nan 0.000 0.408 71 K N 1.643 122.180 120.400 0.228 0.000 2.057 71 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 71 K C 1.855 178.642 176.600 0.312 0.000 1.049 71 K CA 1.735 58.242 56.287 0.365 0.000 0.931 71 K CB -0.192 32.568 32.500 0.433 0.000 0.714 71 K HN 0.689 nan 8.250 nan 0.000 0.440 72 D N 1.385 121.905 120.400 0.199 0.000 2.182 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 72 D C 1.933 178.304 176.300 0.118 0.000 0.986 72 D CA 1.276 55.366 54.000 0.150 0.000 0.847 72 D CB -0.363 40.495 40.800 0.096 0.000 0.942 72 D HN 0.286 nan 8.370 nan 0.000 0.467 73 R N -1.005 119.546 120.500 0.086 0.000 2.193 73 R HA 0.264 4.603 4.340 -0.001 0.000 0.213 73 R C 0.599 176.901 176.300 0.003 0.000 1.055 73 R CA -0.101 56.019 56.100 0.033 0.000 0.995 73 R CB 0.082 30.387 30.300 0.007 0.000 0.893 73 R HN 0.411 nan 8.270 nan 0.000 0.459 74 I N 1.115 121.685 120.570 -0.001 0.000 2.496 74 I HA -0.070 4.100 4.170 -0.001 0.000 0.285 74 I C 1.394 177.485 176.117 -0.043 0.000 1.080 74 I CA 0.105 61.312 61.300 -0.155 0.000 1.404 74 I CB 1.629 39.334 38.000 -0.491 0.000 1.403 74 I HN 0.122 nan 8.210 nan 0.000 0.539 75 S N 2.824 118.470 115.700 -0.090 0.000 2.545 75 S HA 0.075 4.545 4.470 -0.001 0.000 0.232 75 S C 0.493 175.127 174.600 0.055 0.000 1.070 75 S CA -0.153 58.075 58.200 0.046 0.000 0.923 75 S CB 0.219 63.431 63.200 0.021 0.000 0.806 75 S HN 0.622 nan 8.310 nan 0.000 0.506 76 D N 0.990 121.309 120.400 -0.135 0.000 2.373 76 D HA 0.457 5.096 4.640 -0.001 0.000 0.227 76 D C -1.436 174.726 176.300 -0.230 0.000 1.091 76 D CA -0.372 53.574 54.000 -0.090 0.000 0.840 76 D CB 0.465 41.204 40.800 -0.102 0.000 1.060 76 D HN 0.350 nan 8.370 nan 0.000 0.502 77 W N 2.109 123.367 121.300 -0.070 0.000 2.594 77 W HA 0.739 5.399 4.660 -0.001 0.000 0.365 77 W C 0.806 177.267 176.519 -0.097 0.000 1.196 77 W CA -0.425 56.862 57.345 -0.096 0.000 1.258 77 W CB 1.616 31.039 29.460 -0.061 0.000 1.405 77 W HN 0.404 nan 8.180 nan 0.000 0.640 78 G N -1.147 107.748 108.800 0.157 0.000 2.645 78 G HA2 0.563 4.523 3.960 -0.001 0.000 0.292 78 G HA3 0.563 4.523 3.960 -0.001 0.000 0.292 78 G C -1.649 173.271 174.900 0.032 0.000 1.415 78 G CA -0.311 44.812 45.100 0.039 0.000 0.785 78 G HN 0.561 nan 8.290 nan 0.000 0.483 84 T N -1.185 113.485 114.554 0.195 0.000 2.769 84 T HA 0.842 5.191 4.350 -0.001 0.000 0.258 84 T C 0.982 175.764 174.700 0.137 0.000 1.008 84 T CA 1.013 63.203 62.100 0.150 0.000 1.021 84 T CB -0.270 68.700 68.868 0.170 0.000 1.788 84 T HN 1.776 nan 8.240 nan 0.000 0.577 85 R N 1.014 121.594 120.500 0.133 0.000 2.446 85 R HA 0.556 4.896 4.340 -0.001 0.000 0.325 85 R C 0.351 176.855 176.300 0.340 0.000 0.997 85 R CA 0.222 56.429 56.100 0.178 0.000 1.010 85 R CB -1.644 28.650 30.300 -0.010 0.000 0.946 85 R HN 1.421 nan 8.270 nan 0.000 0.422 86 V N 0.041 120.052 119.914 0.160 0.000 3.019 86 V HA 0.857 4.977 4.120 -0.001 0.000 0.317 86 V C -2.711 173.162 176.094 -0.369 0.000 1.094 86 V CA -3.520 58.630 62.300 -0.250 0.000 1.000 86 V CB 2.330 33.776 31.823 -0.627 0.000 1.060 86 V HN 0.635 nan 8.190 nan 0.000 0.443 87 P HA 0.194 nan 4.420 nan 0.000 0.269 87 P C 0.548 177.516 177.300 -0.553 0.000 1.209 87 P CA -0.249 62.296 63.100 -0.925 0.000 0.776 87 P CB 0.478 31.587 31.700 -0.984 0.000 0.876 88 M N 2.672 122.023 119.600 -0.414 0.000 2.144 88 M HA -0.221 4.258 4.480 -0.001 0.000 0.260 88 M C 1.816 177.958 176.300 -0.262 0.000 1.067 88 M CA 1.834 56.977 55.300 -0.263 0.000 1.095 88 M CB -1.110 31.380 32.600 -0.183 0.000 1.365 88 M HN 0.504 nan 8.290 nan 0.000 0.406 89 E N -1.043 118.986 120.200 -0.285 0.000 2.130 89 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 89 E C 1.697 178.117 176.600 -0.299 0.000 0.998 89 E CA 1.839 58.105 56.400 -0.224 0.000 0.806 89 E CB -0.075 29.517 29.700 -0.179 0.000 0.738 89 E HN 0.430 nan 8.360 nan 0.000 0.459 90 V N 0.140 119.800 119.914 -0.423 0.000 2.358 90 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 90 V C 2.378 178.221 176.094 -0.418 0.000 1.047 90 V CA 1.386 63.372 62.300 -0.524 0.000 1.035 90 V CB -0.212 31.076 31.823 -0.892 0.000 0.658 90 V HN 0.215 nan 8.190 nan 0.000 0.452 91 V N 0.095 119.799 119.914 -0.350 0.000 2.287 91 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 91 V C 2.289 178.258 176.094 -0.207 0.000 1.053 91 V CA 2.126 64.282 62.300 -0.241 0.000 1.027 91 V CB -0.613 31.104 31.823 -0.177 0.000 0.646 91 V HN 0.444 nan 8.190 nan 0.000 0.447 92 L N -0.986 120.109 121.223 -0.214 0.000 2.072 92 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 92 L C 2.436 179.102 176.870 -0.340 0.000 1.079 92 L CA 1.309 56.023 54.840 -0.210 0.000 0.752 92 L CB -0.584 41.402 42.059 -0.122 0.000 0.906 92 L HN 0.272 nan 8.230 nan 0.000 0.436 93 L N -0.064 120.919 121.223 -0.399 0.000 2.083 93 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 93 L C 2.633 179.345 176.870 -0.263 0.000 1.083 93 L CA 1.437 56.024 54.840 -0.422 0.000 0.752 93 L CB -0.370 41.481 42.059 -0.346 0.000 0.899 93 L HN 0.226 nan 8.230 nan 0.000 0.433 94 K N -0.087 120.185 120.400 -0.213 0.000 2.148 94 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 94 K C 2.078 178.609 176.600 -0.115 0.000 1.050 94 K CA 1.091 57.296 56.287 -0.136 0.000 0.942 94 K CB -0.008 32.423 32.500 -0.115 0.000 0.724 94 K HN 0.231 nan 8.250 nan 0.000 0.446 95 K N 0.506 120.825 120.400 -0.135 0.000 2.148 95 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 95 K C 1.852 178.390 176.600 -0.104 0.000 1.050 95 K CA 1.432 57.654 56.287 -0.108 0.000 0.942 95 K CB 0.166 32.603 32.500 -0.105 0.000 0.724 95 K HN 0.132 nan 8.250 nan 0.000 0.446 96 V N -3.574 116.267 119.914 -0.121 0.000 3.578 96 V HA 0.170 4.290 4.120 -0.001 0.000 0.290 96 V C 1.120 177.261 176.094 0.079 0.000 1.376 96 V CA 0.298 62.590 62.300 -0.013 0.000 1.083 96 V CB 1.002 32.794 31.823 -0.052 0.000 0.911 96 V HN -0.042 nan 8.190 nan 0.000 0.433 97 S N 1.743 117.423 115.700 -0.033 0.000 2.575 97 S HA 0.205 4.674 4.470 -0.001 0.000 0.215 97 S C 0.972 175.558 174.600 -0.024 0.000 0.966 97 S CA 0.533 58.711 58.200 -0.038 0.000 0.911 97 S CB -0.226 62.931 63.200 -0.072 0.000 0.780 97 S HN 0.878 nan 8.310 nan 0.000 0.514 98 S N 1.375 117.073 115.700 -0.002 0.000 2.525 98 S HA 0.713 5.183 4.470 -0.001 0.000 0.278 98 S C 0.531 175.116 174.600 -0.026 0.000 1.234 98 S CA -0.234 57.948 58.200 -0.029 0.000 1.058 98 S CB 1.043 64.225 63.200 -0.029 0.000 0.983 98 S HN 0.618 nan 8.310 nan 0.000 0.495 99 G N 1.460 110.181 108.800 -0.131 0.000 2.787 99 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.685 99 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.685 99 G C -0.678 174.107 174.900 -0.193 0.000 1.437 99 G CA -0.918 44.052 45.100 -0.218 0.000 0.872 99 G HN 0.684 nan 8.290 nan 0.000 0.566 100 F N 1.353 121.274 119.950 -0.049 0.000 2.518 100 F HA 0.567 5.093 4.527 -0.000 0.000 0.359 100 F C 1.376 177.075 175.800 -0.169 0.000 1.118 100 F CA 0.424 58.375 58.000 -0.082 0.000 1.287 100 F CB 1.347 40.315 39.000 -0.053 0.000 1.132 100 F HN 1.210 nan 8.300 nan 0.000 0.587 101 S N 0.124 115.819 115.700 -0.009 0.000 2.683 101 S HA 0.561 5.031 4.470 -0.001 0.000 0.269 101 S C 0.010 174.531 174.600 -0.131 0.000 1.165 101 S CA -0.496 57.580 58.200 -0.206 0.000 0.840 101 S CB 1.000 63.781 63.200 -0.699 0.000 1.169 101 S HN 0.846 nan 8.310 nan 0.000 0.490 102 G N 0.095 108.805 108.800 -0.150 0.000 3.424 102 G HA2 0.481 4.440 3.960 -0.001 0.000 0.263 102 G HA3 0.481 4.440 3.960 -0.001 0.000 0.263 102 G C -0.381 174.478 174.900 -0.069 0.000 1.310 102 G CA -0.060 44.979 45.100 -0.101 0.000 1.089 102 G HN 0.757 nan 8.290 nan 0.000 0.534 103 V N 1.528 121.407 119.914 -0.059 0.000 2.495 103 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 103 V C -0.003 176.099 176.094 0.014 0.000 1.031 103 V CA -1.254 61.065 62.300 0.032 0.000 0.871 103 V CB 2.056 33.925 31.823 0.075 0.000 0.988 103 V HN 0.081 nan 8.190 nan 0.000 0.432 104 I N 5.228 125.827 120.570 0.047 0.000 2.587 104 I HA 0.139 4.308 4.170 -0.001 0.000 0.284 104 I C 0.904 177.021 176.117 -0.002 0.000 1.134 104 I CA 0.495 61.808 61.300 0.022 0.000 1.410 104 I CB 0.469 38.486 38.000 0.029 0.000 1.392 104 I HN 0.779 nan 8.210 nan 0.000 0.545 105 R N 5.942 126.438 120.500 -0.008 0.000 2.500 105 R HA 0.541 4.881 4.340 -0.001 0.000 0.277 105 R C -0.745 175.538 176.300 -0.028 0.000 1.026 105 R CA -0.907 55.176 56.100 -0.029 0.000 1.058 105 R CB 1.052 31.343 30.300 -0.014 0.000 1.078 105 R HN 0.343 nan 8.270 nan 0.000 0.509 106 L N 3.784 124.977 121.223 -0.051 0.000 2.315 106 L HA 0.167 4.506 4.340 -0.001 0.000 0.283 106 L C 0.274 177.142 176.870 -0.003 0.000 1.089 106 L CA 0.065 54.883 54.840 -0.037 0.000 0.833 106 L CB 0.844 42.862 42.059 -0.068 0.000 1.170 106 L HN 0.850 nan 8.230 nan 0.000 0.442 107 L N 2.980 124.209 121.223 0.011 0.000 2.298 107 L HA 0.326 4.665 4.340 -0.001 0.000 0.209 107 L C 0.123 177.014 176.870 0.035 0.000 1.084 107 L CA 0.295 55.156 54.840 0.035 0.000 0.816 107 L CB -0.036 42.061 42.059 0.063 0.000 0.967 107 L HN 0.664 nan 8.230 nan 0.000 0.460 108 D N -1.967 118.435 120.400 0.003 0.000 2.755 108 D HA 0.265 4.905 4.640 -0.001 0.000 0.277 108 D C -2.052 174.178 176.300 -0.117 0.000 1.261 108 D CA -0.419 53.522 54.000 -0.097 0.000 0.759 108 D CB 1.446 42.149 40.800 -0.161 0.000 1.279 108 D HN -0.024 nan 8.370 nan 0.000 0.420 109 W N 0.759 121.708 121.300 -0.586 0.000 3.074 109 W HA 0.728 5.388 4.660 -0.001 0.000 0.332 109 W C -2.068 173.948 176.519 -0.838 0.000 1.253 109 W CA -1.050 55.968 57.345 -0.546 0.000 1.180 109 W CB 0.180 29.521 29.460 -0.197 0.000 1.445 109 W HN 0.286 nan 8.180 nan 0.000 0.573 110 F N 1.120 121.199 119.950 0.214 0.000 2.591 110 F HA 0.342 4.869 4.527 -0.001 0.000 0.309 110 F C -0.109 175.805 175.800 0.190 0.000 1.098 110 F CA -1.044 56.961 58.000 0.007 0.000 0.937 110 F CB 2.410 41.399 39.000 -0.019 0.000 1.250 110 F HN 0.375 nan 8.300 nan 0.000 0.447 111 E N 2.955 123.283 120.200 0.214 0.000 2.216 111 E HA 0.603 4.952 4.350 -0.001 0.000 0.279 111 E C -0.758 175.789 176.600 -0.088 0.000 0.997 111 E CA -0.521 55.808 56.400 -0.117 0.000 0.817 111 E CB 1.195 30.831 29.700 -0.106 0.000 1.096 111 E HN 0.641 nan 8.360 nan 0.000 0.393 112 R N 3.271 123.665 120.500 -0.176 0.000 2.923 112 R HA 0.297 4.636 4.340 -0.001 0.000 0.252 112 R C -1.856 174.382 176.300 -0.104 0.000 1.130 112 R CA -1.906 54.144 56.100 -0.083 0.000 1.043 112 R CB 0.742 31.029 30.300 -0.022 0.000 1.205 112 R HN 0.373 nan 8.270 nan 0.000 0.495 113 P HA -0.147 nan 4.420 nan 0.000 0.215 113 P C -0.088 177.206 177.300 -0.011 0.000 1.153 113 P CA 1.449 64.532 63.100 -0.028 0.000 0.853 113 P CB 0.268 31.962 31.700 -0.011 0.000 0.788 114 D N -1.892 118.510 120.400 0.003 0.000 2.398 114 D HA 0.105 4.744 4.640 -0.001 0.000 0.210 114 D C 0.551 176.892 176.300 0.068 0.000 1.094 114 D CA 0.480 54.505 54.000 0.041 0.000 0.839 114 D CB 0.558 41.383 40.800 0.042 0.000 0.963 114 D HN 0.247 nan 8.370 nan 0.000 0.506 115 S N -0.652 115.061 115.700 0.022 0.000 2.588 115 S HA 0.596 5.066 4.470 -0.001 0.000 0.269 115 S C -1.209 173.347 174.600 -0.073 0.000 1.157 115 S CA -0.894 57.352 58.200 0.076 0.000 0.824 115 S CB 1.424 64.711 63.200 0.145 0.000 1.126 115 S HN -0.113 nan 8.310 nan 0.000 0.464 116 F N 0.528 120.570 119.950 0.154 0.000 2.458 116 F HA 0.720 5.247 4.527 -0.001 0.000 0.330 116 F C -0.241 175.631 175.800 0.121 0.000 1.082 116 F CA -0.672 57.429 58.000 0.169 0.000 0.995 116 F CB 2.211 41.278 39.000 0.112 0.000 1.170 116 F HN 0.486 nan 8.300 nan 0.000 0.478 117 V N 4.427 124.537 119.914 0.327 0.000 2.487 117 V HA 0.453 4.573 4.120 -0.001 0.000 0.298 117 V C -0.828 175.387 176.094 0.200 0.000 1.028 117 V CA -0.701 61.673 62.300 0.122 0.000 0.860 117 V CB 1.599 33.451 31.823 0.048 0.000 0.991 117 V HN 0.406 nan 8.190 nan 0.000 0.427 118 L N 5.794 127.061 121.223 0.074 0.000 2.322 118 L HA 0.588 4.928 4.340 -0.001 0.000 0.281 118 L C -0.385 176.476 176.870 -0.016 0.000 1.014 118 L CA -0.286 54.588 54.840 0.057 0.000 0.815 118 L CB 1.791 43.862 42.059 0.022 0.000 1.247 118 L HN 0.389 nan 8.230 nan 0.000 0.421 119 I N 4.924 125.462 120.570 -0.054 0.000 2.330 119 I HA 0.450 4.620 4.170 -0.001 0.000 0.289 119 I C -0.181 175.896 176.117 -0.067 0.000 1.001 119 I CA -0.391 60.827 61.300 -0.137 0.000 1.193 119 I CB 0.952 38.763 38.000 -0.315 0.000 1.345 119 I HN 0.412 nan 8.210 nan 0.000 0.461 120 L N 4.858 126.054 121.223 -0.045 0.000 2.323 120 L HA 0.473 4.812 4.340 -0.001 0.000 0.265 120 L C 0.552 177.424 176.870 0.003 0.000 1.012 120 L CA -0.855 53.977 54.840 -0.015 0.000 0.820 120 L CB 1.619 43.674 42.059 -0.007 0.000 1.334 120 L HN 0.467 nan 8.230 nan 0.000 0.427 121 E N 1.124 121.333 120.200 0.014 0.000 2.415 121 E HA 0.164 4.514 4.350 -0.001 0.000 0.262 121 E C -0.472 176.142 176.600 0.022 0.000 1.038 121 E CA 0.028 56.444 56.400 0.027 0.000 0.921 121 E CB 0.744 30.461 29.700 0.028 0.000 0.950 121 E HN 0.273 nan 8.360 nan 0.000 0.438 122 R N 3.233 123.751 120.500 0.030 0.000 2.473 122 R HA 0.291 4.630 4.340 -0.001 0.000 0.303 122 R C -2.676 173.638 176.300 0.024 0.000 1.002 122 R CA -1.934 54.182 56.100 0.026 0.000 0.884 122 R CB 0.974 31.297 30.300 0.038 0.000 1.173 122 R HN 0.262 nan 8.270 nan 0.000 0.464 123 P HA 0.105 nan 4.420 nan 0.000 0.272 123 P C -1.376 175.935 177.300 0.018 0.000 1.230 123 P CA -0.214 62.893 63.100 0.010 0.000 0.788 123 P CB 0.751 32.448 31.700 -0.006 0.000 0.949 124 E N 1.329 121.542 120.200 0.021 0.000 2.313 124 E HA 0.316 4.665 4.350 -0.001 0.000 0.280 124 E C -2.605 174.013 176.600 0.029 0.000 0.898 124 E CA -1.661 54.756 56.400 0.028 0.000 0.803 124 E CB 1.335 31.054 29.700 0.031 0.000 1.286 124 E HN 0.333 nan 8.360 nan 0.000 0.401 125 P HA 0.492 nan 4.420 nan 0.000 0.284 125 P C -1.284 176.039 177.300 0.039 0.000 1.287 125 P CA -0.743 62.381 63.100 0.040 0.000 0.824 125 P CB 1.671 33.401 31.700 0.050 0.000 1.180 126 V N -0.061 119.876 119.914 0.039 0.000 2.789 126 V HA 0.365 4.484 4.120 -0.001 0.000 0.300 126 V C -1.505 174.611 176.094 0.037 0.000 1.184 126 V CA -0.271 62.040 62.300 0.020 0.000 0.930 126 V CB 1.783 33.611 31.823 0.009 0.000 1.041 126 V HN 0.778 nan 8.190 nan 0.000 0.430 127 Q N 3.354 123.172 119.800 0.031 0.000 2.359 127 Q HA 0.496 4.836 4.340 -0.001 0.000 0.274 127 Q C -1.350 174.669 176.000 0.033 0.000 1.074 127 Q CA -0.737 55.106 55.803 0.067 0.000 0.810 127 Q CB 2.340 31.166 28.738 0.147 0.000 1.342 127 Q HN 0.985 nan 8.270 nan 0.000 0.427 128 D N 1.857 122.291 120.400 0.057 0.000 2.362 128 D HA -0.008 4.632 4.640 -0.001 0.000 0.242 128 D C 0.815 177.175 176.300 0.100 0.000 1.132 128 D CA -0.483 53.542 54.000 0.043 0.000 0.907 128 D CB 0.866 41.690 40.800 0.040 0.000 1.195 128 D HN 0.503 nan 8.370 nan 0.000 0.429 129 L N 2.170 123.418 121.223 0.043 0.000 2.131 129 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 129 L C 1.757 178.749 176.870 0.204 0.000 1.092 129 L CA 1.477 56.368 54.840 0.085 0.000 0.759 129 L CB -0.909 41.142 42.059 -0.014 0.000 0.903 129 L HN 0.663 nan 8.230 nan 0.000 0.435 130 F N 0.485 120.484 119.950 0.082 0.000 2.069 130 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 130 F C 2.159 178.028 175.800 0.115 0.000 1.113 130 F CA 2.204 60.262 58.000 0.097 0.000 1.214 130 F CB -0.315 38.722 39.000 0.062 0.000 0.978 130 F HN 0.203 nan 8.300 nan 0.000 0.474 131 D N -0.196 120.385 120.400 0.301 0.000 2.144 131 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 131 D C 2.102 178.475 176.300 0.121 0.000 0.978 131 D CA 1.242 55.357 54.000 0.191 0.000 0.833 131 D CB -0.788 40.150 40.800 0.229 0.000 0.961 131 D HN 0.372 nan 8.370 nan 0.000 0.470 132 F N 1.432 121.402 119.950 0.033 0.000 2.126 132 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 132 F C 2.162 177.964 175.800 0.003 0.000 1.096 132 F CA 1.254 59.280 58.000 0.044 0.000 1.255 132 F CB -0.128 38.930 39.000 0.097 0.000 0.997 132 F HN -0.135 nan 8.300 nan 0.000 0.479 133 I N -0.833 119.804 120.570 0.110 0.000 2.286 133 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 133 I C 2.234 178.246 176.117 -0.174 0.000 1.104 133 I CA 1.518 62.800 61.300 -0.030 0.000 1.397 133 I CB -0.812 37.181 38.000 -0.011 0.000 1.072 133 I HN 0.091 nan 8.210 nan 0.000 0.417 134 T N 0.090 114.488 114.554 -0.259 0.000 2.684 134 T HA -0.272 4.077 4.350 -0.001 0.000 0.267 134 T C 1.801 176.415 174.700 -0.144 0.000 1.036 134 T CA 1.791 63.751 62.100 -0.234 0.000 1.148 134 T CB -0.284 68.434 68.868 -0.250 0.000 0.863 134 T HN 0.434 nan 8.240 nan 0.000 0.436 135 E N 0.807 120.925 120.200 -0.137 0.000 2.031 135 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 135 E C 2.235 178.724 176.600 -0.185 0.000 0.994 135 E CA 1.086 57.403 56.400 -0.138 0.000 0.800 135 E CB 0.021 29.636 29.700 -0.142 0.000 0.752 135 E HN 0.369 nan 8.360 nan 0.000 0.447 136 R N -0.315 120.014 120.500 -0.284 0.000 2.300 136 R HA 0.160 4.499 4.340 -0.001 0.000 0.199 136 R C 0.949 177.141 176.300 -0.179 0.000 0.920 136 R CA 0.271 56.199 56.100 -0.287 0.000 1.046 136 R CB 0.645 30.630 30.300 -0.526 0.000 0.984 136 R HN 0.299 nan 8.270 nan 0.000 0.493 137 G N 1.118 109.830 108.800 -0.147 0.000 2.697 137 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.240 137 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.240 137 G C -0.232 174.615 174.900 -0.087 0.000 1.346 137 G CA -0.520 44.517 45.100 -0.104 0.000 0.887 137 G HN 0.441 nan 8.290 nan 0.000 0.569 138 A N -0.565 122.211 122.820 -0.073 0.000 2.598 138 A HA 0.414 4.733 4.320 -0.001 0.000 0.239 138 A C 0.995 178.549 177.584 -0.049 0.000 1.032 138 A CA 0.866 52.864 52.037 -0.067 0.000 0.760 138 A CB -0.311 18.643 19.000 -0.076 0.000 0.946 138 A HN 1.290 nan 8.150 nan 0.000 0.512 139 L N 2.838 124.044 121.223 -0.028 0.000 2.350 139 L HA 0.184 4.523 4.340 -0.001 0.000 0.275 139 L C 0.864 177.715 176.870 -0.032 0.000 1.099 139 L CA -0.422 54.406 54.840 -0.021 0.000 0.808 139 L CB 0.625 42.686 42.059 0.004 0.000 1.149 139 L HN 0.784 nan 8.230 nan 0.000 0.442 140 Q N 1.579 121.356 119.800 -0.039 0.000 2.333 140 Q HA -0.080 4.259 4.340 -0.001 0.000 0.299 140 Q C 0.806 176.793 176.000 -0.021 0.000 1.067 140 Q CA 0.241 56.033 55.803 -0.019 0.000 0.943 140 Q CB 0.768 29.516 28.738 0.016 0.000 1.233 140 Q HN 0.537 nan 8.270 nan 0.000 0.401 141 E N 1.768 122.001 120.200 0.055 0.000 2.118 141 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 141 E C 1.579 178.205 176.600 0.042 0.000 0.992 141 E CA 1.208 57.717 56.400 0.182 0.000 0.804 141 E CB 0.113 29.997 29.700 0.307 0.000 0.741 141 E HN 0.642 nan 8.360 nan 0.000 0.458 142 E N 0.589 120.752 120.200 -0.062 0.000 2.110 142 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 142 E C 2.111 178.541 176.600 -0.284 0.000 0.988 142 E CA 0.696 57.007 56.400 -0.149 0.000 0.804 142 E CB 0.057 29.735 29.700 -0.036 0.000 0.745 142 E HN 0.116 nan 8.360 nan 0.000 0.458 143 L N 0.612 121.559 121.223 -0.460 0.000 2.044 143 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 143 L C 2.271 178.846 176.870 -0.492 0.000 1.075 143 L CA 2.011 56.420 54.840 -0.720 0.000 0.747 143 L CB -0.701 40.783 42.059 -0.958 0.000 0.903 143 L HN 0.141 nan 8.230 nan 0.000 0.435 144 A N -0.100 122.608 122.820 -0.188 0.000 1.940 144 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 144 A C 2.548 180.293 177.584 0.269 0.000 1.176 144 A CA 1.980 54.072 52.037 0.092 0.000 0.631 144 A CB -0.731 18.395 19.000 0.211 0.000 0.814 144 A HN 0.544 nan 8.150 nan 0.000 0.446 145 R N -0.450 120.103 120.500 0.088 0.000 2.073 145 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 145 R C 2.483 178.828 176.300 0.076 0.000 1.134 145 R CA 1.941 57.967 56.100 -0.124 0.000 0.952 145 R CB -0.440 29.465 30.300 -0.657 0.000 0.850 145 R HN 0.496 nan 8.270 nan 0.000 0.433 146 S N -0.301 115.389 115.700 -0.016 0.000 2.356 146 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 146 S C 1.818 176.608 174.600 0.316 0.000 1.032 146 S CA 1.116 59.359 58.200 0.072 0.000 1.005 146 S CB -0.327 62.853 63.200 -0.033 0.000 0.867 146 S HN 0.377 nan 8.310 nan 0.000 0.449 147 F N 0.969 120.966 119.950 0.078 0.000 2.075 147 F HA 0.073 4.599 4.527 -0.001 0.000 0.297 147 F C 2.123 178.032 175.800 0.181 0.000 1.113 147 F CA 0.336 58.386 58.000 0.084 0.000 1.218 147 F CB -1.621 37.411 39.000 0.054 0.000 0.984 147 F HN 0.290 nan 8.300 nan 0.000 0.472 148 F N -0.215 119.927 119.950 0.320 0.000 2.095 148 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 148 F C 2.531 178.456 175.800 0.209 0.000 1.104 148 F CA 1.652 59.801 58.000 0.249 0.000 1.232 148 F CB -0.819 38.384 39.000 0.339 0.000 0.987 148 F HN 0.119 nan 8.300 nan 0.000 0.475 149 W N 1.458 122.815 121.300 0.095 0.000 2.318 149 W HA -0.288 4.371 4.660 -0.001 0.000 0.313 149 W C 2.161 178.614 176.519 -0.109 0.000 1.221 149 W CA 2.393 59.710 57.345 -0.047 0.000 1.266 149 W CB -0.782 28.676 29.460 -0.003 0.000 1.150 149 W HN 0.213 nan 8.180 nan 0.000 0.496 150 Q N -0.314 119.588 119.800 0.169 0.000 2.124 150 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 150 Q C 2.132 178.042 176.000 -0.151 0.000 0.977 150 Q CA 1.897 57.711 55.803 0.019 0.000 0.850 150 Q CB -0.503 28.267 28.738 0.054 0.000 0.901 150 Q HN 0.167 nan 8.270 nan 0.000 0.429 151 V N 0.999 120.807 119.914 -0.176 0.000 2.358 151 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 151 V C 2.190 178.044 176.094 -0.401 0.000 1.047 151 V CA 1.379 63.525 62.300 -0.257 0.000 1.035 151 V CB -0.460 31.244 31.823 -0.198 0.000 0.658 151 V HN 0.315 nan 8.190 nan 0.000 0.452 152 L N -0.318 120.570 121.223 -0.559 0.000 2.042 152 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 152 L C 2.771 179.256 176.870 -0.641 0.000 1.076 152 L CA 1.548 55.980 54.840 -0.680 0.000 0.749 152 L CB -0.615 40.986 42.059 -0.763 0.000 0.893 152 L HN 0.333 nan 8.230 nan 0.000 0.432 153 E N -0.047 119.817 120.200 -0.561 0.000 2.077 153 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 153 E C 2.301 178.733 176.600 -0.280 0.000 0.989 153 E CA 1.392 57.543 56.400 -0.416 0.000 0.800 153 E CB -0.249 29.262 29.700 -0.315 0.000 0.746 153 E HN 0.510 nan 8.360 nan 0.000 0.452 154 A N 1.073 123.745 122.820 -0.247 0.000 1.902 154 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 154 A C 2.617 180.112 177.584 -0.149 0.000 1.181 154 A CA 1.485 53.431 52.037 -0.152 0.000 0.623 154 A CB -0.654 18.262 19.000 -0.139 0.000 0.818 154 A HN 0.135 nan 8.150 nan 0.000 0.443 155 V N -0.135 119.579 119.914 -0.332 0.000 2.427 155 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 155 V C 2.603 178.317 176.094 -0.634 0.000 1.051 155 V CA 2.092 64.119 62.300 -0.456 0.000 1.048 155 V CB -0.822 30.628 31.823 -0.621 0.000 0.666 155 V HN 0.511 nan 8.190 nan 0.000 0.456 156 R N -0.564 119.520 120.500 -0.694 0.000 2.083 156 R HA -0.233 4.107 4.340 -0.001 0.000 0.237 156 R C 2.337 178.530 176.300 -0.178 0.000 1.137 156 R CA 2.108 57.899 56.100 -0.515 0.000 0.951 156 R CB -0.604 29.434 30.300 -0.436 0.000 0.851 156 R HN 0.690 nan 8.270 nan 0.000 0.434 157 H N 0.085 119.043 119.070 -0.186 0.000 2.289 157 H HA -0.177 4.379 4.556 -0.001 0.000 0.296 157 H C 2.019 177.345 175.328 -0.004 0.000 1.091 157 H CA 2.255 58.258 56.048 -0.074 0.000 1.274 157 H CB -0.300 29.423 29.762 -0.064 0.000 1.364 157 H HN 0.190 nan 8.280 nan 0.000 0.490 158 C N 0.327 119.653 119.300 0.043 0.000 2.432 158 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 158 C C 2.580 177.664 174.990 0.157 0.000 1.249 158 C CA 1.260 60.348 59.018 0.117 0.000 1.725 158 C CB -1.168 26.762 27.740 0.316 0.000 2.028 158 C HN 0.719 nan 8.230 nan 0.000 0.477 159 H N 0.571 119.635 119.070 -0.009 0.000 2.353 159 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 159 H C 1.915 177.240 175.328 -0.004 0.000 1.090 159 H CA 1.255 57.326 56.048 0.038 0.000 1.327 159 H CB -0.189 29.644 29.762 0.118 0.000 1.383 159 H HN 0.508 nan 8.280 nan 0.000 0.508 160 N N 0.681 119.426 118.700 0.075 0.000 2.205 160 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 160 N C 1.652 177.123 175.510 -0.066 0.000 1.015 160 N CA 0.907 53.952 53.050 -0.009 0.000 0.862 160 N CB -0.504 37.951 38.487 -0.053 0.000 0.986 160 N HN 0.321 nan 8.380 nan 0.000 0.429 161 C N -0.456 118.764 119.300 -0.134 0.000 2.576 161 C HA 0.347 4.807 4.460 -0.001 0.000 0.267 161 C C 1.598 176.550 174.990 -0.064 0.000 1.364 161 C CA 0.126 59.062 59.018 -0.137 0.000 1.723 161 C CB -1.061 26.541 27.740 -0.231 0.000 1.778 161 C HN 0.623 nan 8.230 nan 0.000 0.572 162 G N 0.319 109.106 108.800 -0.022 0.000 2.131 162 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.223 162 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.223 162 G C -0.151 174.751 174.900 0.004 0.000 0.990 162 G CA 0.211 45.306 45.100 -0.008 0.000 0.671 162 G HN 0.397 nan 8.290 nan 0.000 0.521 163 V N 0.713 120.647 119.914 0.032 0.000 2.448 163 V HA 0.715 4.834 4.120 -0.001 0.000 0.295 163 V C 0.024 176.194 176.094 0.126 0.000 1.025 163 V CA -0.943 61.407 62.300 0.083 0.000 0.859 163 V CB 1.766 33.655 31.823 0.111 0.000 0.988 163 V HN 0.377 nan 8.190 nan 0.000 0.431 164 L N 4.225 125.496 121.223 0.078 0.000 2.272 164 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 164 L C 1.220 178.167 176.870 0.128 0.000 1.032 164 L CA 0.199 55.079 54.840 0.067 0.000 0.810 164 L CB 0.978 43.006 42.059 -0.052 0.000 1.205 164 L HN 0.734 nan 8.230 nan 0.000 0.422 165 H N 5.014 124.114 119.070 0.051 0.000 2.333 165 H HA 0.016 4.571 4.556 -0.001 0.000 0.302 165 H C 0.536 175.762 175.328 -0.170 0.000 1.075 165 H CA 1.754 57.702 56.048 -0.166 0.000 1.348 165 H CB 0.517 30.077 29.762 -0.337 0.000 1.393 165 H HN 0.731 nan 8.280 nan 0.000 0.509 166 R N -0.232 120.334 120.500 0.111 0.000 3.989 166 R HA -0.181 4.158 4.340 -0.001 0.000 0.377 166 R C -0.583 175.766 176.300 0.081 0.000 1.158 166 R CA 1.086 57.223 56.100 0.062 0.000 1.035 166 R CB -1.689 28.590 30.300 -0.036 0.000 1.557 166 R HN 0.340 nan 8.270 nan 0.000 0.551 167 D N 0.238 120.776 120.400 0.229 0.000 3.007 167 D HA 0.246 4.885 4.640 -0.001 0.000 0.363 167 D C -0.340 175.951 176.300 -0.015 0.000 1.474 167 D CA -0.304 53.741 54.000 0.074 0.000 0.767 167 D CB 0.293 41.043 40.800 -0.082 0.000 1.227 167 D HN 0.166 nan 8.370 nan 0.000 0.471 168 I N 2.287 122.777 120.570 -0.134 0.000 2.581 168 I HA 0.086 4.256 4.170 -0.001 0.000 0.285 168 I C 0.582 176.474 176.117 -0.376 0.000 1.129 168 I CA 0.677 61.779 61.300 -0.330 0.000 1.397 168 I CB 0.065 37.948 38.000 -0.195 0.000 1.399 168 I HN 0.075 nan 8.210 nan 0.000 0.537 169 K N 3.259 123.396 120.400 -0.440 0.000 2.615 169 K HA 0.267 4.586 4.320 -0.001 0.000 0.291 169 K C -0.288 176.182 176.600 -0.216 0.000 1.017 169 K CA -0.831 55.066 56.287 -0.650 0.000 0.882 169 K CB 0.852 32.605 32.500 -1.245 0.000 1.522 169 K HN 0.310 nan 8.250 nan 0.000 0.412 170 D N 0.678 121.086 120.400 0.013 0.000 2.182 170 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 170 D C 0.882 177.234 176.300 0.087 0.000 0.986 170 D CA 1.480 55.547 54.000 0.112 0.000 0.847 170 D CB -0.183 40.760 40.800 0.239 0.000 0.942 170 D HN 0.685 nan 8.370 nan 0.000 0.467 171 E N -0.305 119.930 120.200 0.058 0.000 2.268 171 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 171 E C 0.716 177.255 176.600 -0.101 0.000 0.995 171 E CA 0.566 56.957 56.400 -0.015 0.000 0.836 171 E CB -0.140 29.489 29.700 -0.118 0.000 0.763 171 E HN 0.250 nan 8.360 nan 0.000 0.491 172 N N 0.377 118.995 118.700 -0.136 0.000 2.279 172 N HA 0.194 4.933 4.740 -0.001 0.000 0.226 172 N C -0.645 174.769 175.510 -0.160 0.000 1.126 172 N CA 0.275 53.229 53.050 -0.160 0.000 0.846 172 N CB 0.673 39.062 38.487 -0.163 0.000 1.050 172 N HN 0.089 nan 8.380 nan 0.000 0.502 173 I N 1.122 121.612 120.570 -0.132 0.000 2.478 173 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 173 I C -0.571 175.465 176.117 -0.136 0.000 1.042 173 I CA -0.563 60.649 61.300 -0.147 0.000 1.067 173 I CB 2.093 39.998 38.000 -0.158 0.000 1.233 173 I HN -0.313 nan 8.210 nan 0.000 0.431 174 L N 6.600 127.738 121.223 -0.141 0.000 2.325 174 L HA 0.592 4.932 4.340 -0.001 0.000 0.279 174 L C -0.451 176.300 176.870 -0.199 0.000 1.054 174 L CA -0.757 54.004 54.840 -0.132 0.000 0.804 174 L CB 1.749 43.755 42.059 -0.090 0.000 1.200 174 L HN 0.447 nan 8.230 nan 0.000 0.436 175 I N 1.707 122.152 120.570 -0.208 0.000 2.354 175 I HA 0.172 4.342 4.170 -0.001 0.000 0.292 175 I C -0.255 175.781 176.117 -0.135 0.000 0.989 175 I CA -0.438 60.700 61.300 -0.270 0.000 1.188 175 I CB 1.676 39.439 38.000 -0.394 0.000 1.342 175 I HN 0.500 nan 8.210 nan 0.000 0.457 176 D N 7.026 127.360 120.400 -0.109 0.000 2.393 176 D HA 0.169 4.808 4.640 -0.001 0.000 0.232 176 D C 0.835 177.130 176.300 -0.008 0.000 1.192 176 D CA -0.037 53.938 54.000 -0.041 0.000 0.882 176 D CB 1.127 41.906 40.800 -0.034 0.000 1.038 176 D HN 0.482 nan 8.370 nan 0.000 0.499 177 L N 3.423 124.664 121.223 0.030 0.000 2.201 177 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 177 L C 1.775 178.741 176.870 0.159 0.000 1.105 177 L CA 0.518 55.410 54.840 0.085 0.000 0.775 177 L CB -0.175 41.953 42.059 0.116 0.000 0.913 177 L HN 0.311 nan 8.230 nan 0.000 0.440 178 N N 0.127 118.918 118.700 0.152 0.000 2.251 178 N HA -0.037 4.703 4.740 -0.001 0.000 0.181 178 N C 1.801 177.457 175.510 0.243 0.000 1.019 178 N CA 0.957 54.155 53.050 0.247 0.000 0.862 178 N CB -0.010 38.540 38.487 0.104 0.000 0.992 178 N HN 0.244 nan 8.380 nan 0.000 0.429 179 R N -0.075 120.485 120.500 0.101 0.000 2.276 179 R HA 0.155 4.495 4.340 -0.001 0.000 0.196 179 R C 0.689 177.002 176.300 0.022 0.000 0.961 179 R CA 0.524 56.654 56.100 0.049 0.000 1.024 179 R CB 0.128 30.431 30.300 0.005 0.000 0.940 179 R HN 0.192 nan 8.270 nan 0.000 0.480 180 G N 1.988 110.800 108.800 0.019 0.000 2.198 180 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 180 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 180 G C -0.385 174.520 174.900 0.007 0.000 1.025 180 G CA 0.273 45.386 45.100 0.021 0.000 0.769 180 G HN 0.387 nan 8.290 nan 0.000 0.507 181 E N -0.973 119.202 120.200 -0.041 0.000 2.179 181 E HA 0.624 4.974 4.350 -0.001 0.000 0.275 181 E C -0.240 176.274 176.600 -0.143 0.000 0.945 181 E CA -0.972 55.387 56.400 -0.069 0.000 0.792 181 E CB 1.346 31.010 29.700 -0.060 0.000 1.125 181 E HN 0.099 nan 8.360 nan 0.000 0.397 182 L N 3.315 124.433 121.223 -0.175 0.000 2.325 182 L HA 0.373 4.712 4.340 -0.001 0.000 0.279 182 L C -0.411 176.364 176.870 -0.158 0.000 1.054 182 L CA -0.252 54.442 54.840 -0.243 0.000 0.804 182 L CB 0.845 42.715 42.059 -0.315 0.000 1.200 182 L HN 0.295 nan 8.230 nan 0.000 0.436 183 K N 4.173 124.485 120.400 -0.147 0.000 2.443 183 K HA 0.471 4.790 4.320 -0.001 0.000 0.252 183 K C -1.095 175.455 176.600 -0.083 0.000 0.933 183 K CA -0.624 55.608 56.287 -0.091 0.000 0.792 183 K CB 2.273 34.736 32.500 -0.060 0.000 1.185 183 K HN 0.431 nan 8.250 nan 0.000 0.425 184 L N 4.416 125.611 121.223 -0.046 0.000 2.380 184 L HA 0.384 4.724 4.340 -0.001 0.000 0.273 184 L C 0.586 177.508 176.870 0.085 0.000 1.138 184 L CA -0.309 54.509 54.840 -0.037 0.000 0.832 184 L CB 0.287 42.337 42.059 -0.016 0.000 1.124 184 L HN 0.569 nan 8.230 nan 0.000 0.454 185 I N -1.001 119.586 120.570 0.028 0.000 3.108 185 I HA 0.595 4.764 4.170 -0.001 0.000 0.312 185 I C -0.836 175.319 176.117 0.063 0.000 1.095 185 I CA -0.905 60.447 61.300 0.086 0.000 1.000 185 I CB 1.906 39.887 38.000 -0.032 0.000 1.229 185 I HN 0.475 nan 8.210 nan 0.000 0.454 186 D N 1.533 121.966 120.400 0.054 0.000 3.830 186 D HA -0.209 4.431 4.640 -0.001 0.000 0.247 186 D C -0.682 175.423 176.300 -0.325 0.000 1.073 186 D CA 0.688 54.644 54.000 -0.073 0.000 1.116 186 D CB -0.913 39.791 40.800 -0.162 0.000 0.909 186 D HN 0.594 nan 8.370 nan 0.000 0.418 187 F N 0.170 119.952 119.950 -0.281 0.000 2.664 187 F HA 0.314 4.840 4.527 -0.001 0.000 0.301 187 F C 2.335 177.944 175.800 -0.317 0.000 1.126 187 F CA 0.192 57.957 58.000 -0.393 0.000 1.373 187 F CB 0.577 39.426 39.000 -0.251 0.000 1.042 187 F HN 0.400 nan 8.300 nan 0.000 0.535 188 G N -0.662 108.050 108.800 -0.147 0.000 2.498 188 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.219 188 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.219 188 G C 1.467 176.249 174.900 -0.196 0.000 1.119 188 G CA 0.824 45.833 45.100 -0.153 0.000 0.766 188 G HN 0.324 nan 8.290 nan 0.000 0.552 189 S N -0.046 115.500 115.700 -0.257 0.000 2.554 189 S HA 0.361 4.831 4.470 -0.001 0.000 0.226 189 S C 1.331 175.785 174.600 -0.243 0.000 0.980 189 S CA -0.111 57.926 58.200 -0.272 0.000 0.939 189 S CB 0.770 63.763 63.200 -0.344 0.000 0.832 189 S HN 0.522 nan 8.310 nan 0.000 0.486 190 G N 1.217 109.885 108.800 -0.219 0.000 2.588 190 G HA2 0.703 4.663 3.960 -0.001 0.000 0.278 190 G HA3 0.703 4.663 3.960 -0.001 0.000 0.278 190 G C -0.419 174.445 174.900 -0.061 0.000 1.307 190 G CA -0.001 45.016 45.100 -0.138 0.000 1.016 190 G HN 0.514 nan 8.290 nan 0.000 0.503 191 A N -1.464 121.354 122.820 -0.005 0.000 2.599 191 A HA 0.631 4.951 4.320 -0.001 0.000 0.290 191 A C -0.602 177.025 177.584 0.073 0.000 1.101 191 A CA -0.769 51.298 52.037 0.050 0.000 0.674 191 A CB 0.613 19.695 19.000 0.136 0.000 1.277 191 A HN 0.704 nan 8.150 nan 0.000 0.419 192 L N 0.985 122.253 121.223 0.076 0.000 2.453 192 L HA 0.173 4.513 4.340 -0.001 0.000 0.272 192 L C 0.118 177.061 176.870 0.122 0.000 1.182 192 L CA -0.375 54.503 54.840 0.062 0.000 0.858 192 L CB 0.372 42.448 42.059 0.028 0.000 1.120 192 L HN 0.696 nan 8.230 nan 0.000 0.474 193 L N 5.370 126.638 121.223 0.076 0.000 2.416 193 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 193 L C 0.024 176.935 176.870 0.069 0.000 1.161 193 L CA 0.458 55.350 54.840 0.088 0.000 0.845 193 L CB 0.233 42.273 42.059 -0.033 0.000 1.119 193 L HN 0.667 nan 8.230 nan 0.000 0.464 194 K N 2.133 122.584 120.400 0.084 0.000 2.509 194 K HA 0.451 4.771 4.320 -0.001 0.000 0.266 194 K C -0.882 175.711 176.600 -0.011 0.000 0.987 194 K CA -0.834 55.431 56.287 -0.037 0.000 0.868 194 K CB 1.413 33.803 32.500 -0.184 0.000 1.421 194 K HN 0.407 nan 8.250 nan 0.000 0.444 195 D N 1.014 121.402 120.400 -0.020 0.000 2.360 195 D HA 0.004 4.643 4.640 -0.001 0.000 0.210 195 D C 0.258 176.604 176.300 0.077 0.000 1.047 195 D CA 0.533 54.561 54.000 0.047 0.000 0.854 195 D CB 0.643 41.462 40.800 0.031 0.000 0.936 195 D HN 0.728 nan 8.370 nan 0.000 0.514 196 T N -1.648 112.867 114.554 -0.065 0.000 2.849 196 T HA 0.360 4.710 4.350 -0.001 0.000 0.276 196 T C 0.517 174.982 174.700 -0.392 0.000 0.971 196 T CA -0.751 61.277 62.100 -0.120 0.000 0.949 196 T CB 1.948 70.717 68.868 -0.165 0.000 1.093 196 T HN -0.207 nan 8.240 nan 0.000 0.545 197 V N 0.881 120.519 119.914 -0.460 0.000 2.686 197 V HA 0.328 4.448 4.120 -0.001 0.000 0.295 197 V C -1.191 174.533 176.094 -0.617 0.000 1.055 197 V CA -0.603 61.275 62.300 -0.704 0.000 1.050 197 V CB -0.053 31.523 31.823 -0.411 0.000 0.984 197 V HN 0.756 nan 8.190 nan 0.000 0.482 198 Y N 3.385 123.307 120.300 -0.630 0.000 2.342 198 Y HA 0.431 4.981 4.550 -0.001 0.000 0.334 198 Y C 1.205 176.857 175.900 -0.413 0.000 1.067 198 Y CA 0.016 57.760 58.100 -0.594 0.000 1.128 198 Y CB 1.926 39.756 38.460 -1.051 0.000 1.200 198 Y HN 0.718 nan 8.280 nan 0.000 0.464 199 T N -2.952 111.621 114.554 0.032 0.000 3.111 199 T HA 0.140 4.490 4.350 -0.001 0.000 0.284 199 T C -0.517 174.411 174.700 0.379 0.000 0.983 199 T CA -0.452 61.790 62.100 0.236 0.000 0.900 199 T CB -0.229 68.721 68.868 0.136 0.000 1.132 199 T HN 0.627 nan 8.240 nan 0.000 0.531 200 D N 0.500 121.072 120.400 0.288 0.000 2.433 200 D HA 0.568 5.208 4.640 -0.001 0.000 0.236 200 D C -1.338 175.057 176.300 0.159 0.000 1.026 200 D CA -0.863 53.286 54.000 0.248 0.000 0.884 200 D CB 2.331 43.222 40.800 0.151 0.000 1.384 200 D HN 0.128 nan 8.370 nan 0.000 0.477 201 F N -0.556 119.233 119.950 -0.268 0.000 2.670 201 F HA 0.380 4.907 4.527 -0.001 0.000 0.332 201 F C -1.030 174.588 175.800 -0.303 0.000 1.179 201 F CA -0.156 57.528 58.000 -0.527 0.000 1.076 201 F CB 1.553 39.651 39.000 -1.503 0.000 1.322 201 F HN 0.514 nan 8.300 nan 0.000 0.515 202 D N 3.275 123.135 120.400 -0.900 0.000 2.599 202 D HA 0.509 5.149 4.640 -0.001 0.000 0.249 202 D C 0.703 176.473 176.300 -0.884 0.000 1.313 202 D CA 0.284 53.873 54.000 -0.686 0.000 0.815 202 D CB 0.243 40.845 40.800 -0.330 0.000 1.077 202 D HN 0.893 nan 8.370 nan 0.000 0.492 203 G N -0.496 107.263 108.800 -1.734 0.000 2.485 203 G HA2 0.434 4.393 3.960 -0.001 0.000 0.260 203 G HA3 0.434 4.393 3.960 -0.001 0.000 0.260 203 G C 0.404 175.027 174.900 -0.462 0.000 1.459 203 G CA 0.182 44.689 45.100 -0.988 0.000 1.060 203 G HN 0.252 nan 8.290 nan 0.000 0.546 204 T N 0.097 114.639 114.554 -0.020 0.000 2.743 204 T HA 0.251 4.601 4.350 -0.001 0.000 0.293 204 T C 1.448 176.373 174.700 0.376 0.000 0.945 204 T CA -0.341 61.847 62.100 0.148 0.000 1.030 204 T CB 1.767 70.705 68.868 0.117 0.000 0.912 204 T HN 0.499 nan 8.240 nan 0.000 0.483 205 R N 2.546 123.252 120.500 0.343 0.000 2.091 205 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 205 R C 2.199 178.685 176.300 0.310 0.000 1.136 205 R CA 1.704 58.031 56.100 0.379 0.000 0.959 205 R CB -0.440 30.043 30.300 0.306 0.000 0.856 205 R HN 0.641 nan 8.270 nan 0.000 0.437 206 V N -2.289 117.798 119.914 0.288 0.000 3.078 206 V HA -0.127 3.993 4.120 -0.001 0.000 0.265 206 V C 1.024 177.262 176.094 0.241 0.000 1.122 206 V CA 1.260 63.697 62.300 0.229 0.000 1.141 206 V CB -0.760 31.147 31.823 0.140 0.000 0.735 206 V HN 0.273 nan 8.190 nan 0.000 0.498 207 Y N 1.355 121.799 120.300 0.241 0.000 2.458 207 Y HA 0.371 4.920 4.550 -0.001 0.000 0.256 207 Y C 1.629 177.711 175.900 0.302 0.000 1.159 207 Y CA 0.225 58.490 58.100 0.276 0.000 1.261 207 Y CB 0.448 39.026 38.460 0.197 0.000 1.119 207 Y HN 0.399 nan 8.280 nan 0.000 0.524 208 S N 2.028 117.886 115.700 0.264 0.000 2.562 208 S HA 0.418 4.887 4.470 -0.001 0.000 0.275 208 S C -2.660 171.742 174.600 -0.330 0.000 1.281 208 S CA -1.559 56.539 58.200 -0.169 0.000 1.045 208 S CB 1.545 64.532 63.200 -0.355 0.000 0.962 208 S HN -0.053 nan 8.310 nan 0.000 0.503 209 P HA 0.349 nan 4.420 nan 0.000 0.278 209 P C -2.217 174.611 177.300 -0.787 0.000 1.258 209 P CA -1.844 60.477 63.100 -1.298 0.000 0.811 209 P CB 0.391 31.570 31.700 -0.867 0.000 1.063 210 P HA -0.179 nan 4.420 nan 0.000 0.216 210 P C 1.463 178.553 177.300 -0.350 0.000 1.150 210 P CA 1.683 64.458 63.100 -0.542 0.000 0.837 210 P CB -0.228 31.174 31.700 -0.498 0.000 0.786 211 E N -0.463 119.608 120.200 -0.216 0.000 2.204 211 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 211 E C 2.104 178.749 176.600 0.074 0.000 0.990 211 E CA 0.986 57.404 56.400 0.031 0.000 0.821 211 E CB -1.491 28.327 29.700 0.196 0.000 0.750 211 E HN 0.472 nan 8.360 nan 0.000 0.477 212 W N 1.766 122.971 121.300 -0.157 0.000 2.407 212 W HA -0.105 4.555 4.660 -0.001 0.000 0.305 212 W C 1.739 178.188 176.519 -0.117 0.000 1.196 212 W CA 0.540 57.835 57.345 -0.083 0.000 1.311 212 W CB -0.016 29.244 29.460 -0.333 0.000 1.135 212 W HN -0.090 nan 8.180 nan 0.000 0.514 213 I N 1.689 122.038 120.570 -0.369 0.000 2.163 213 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 213 I C 2.458 178.209 176.117 -0.611 0.000 1.085 213 I CA 1.736 62.760 61.300 -0.461 0.000 1.347 213 I CB -1.381 36.450 38.000 -0.282 0.000 1.044 213 I HN 0.076 nan 8.210 nan 0.000 0.408 214 R N -0.988 119.133 120.500 -0.632 0.000 2.127 214 R HA -0.081 4.259 4.340 -0.001 0.000 0.217 214 R C 1.384 177.150 176.300 -0.890 0.000 1.074 214 R CA 1.004 56.599 56.100 -0.842 0.000 0.991 214 R CB 0.008 29.586 30.300 -1.203 0.000 0.895 214 R HN 0.338 nan 8.270 nan 0.000 0.450 215 Y N -1.635 118.447 120.300 -0.364 0.000 2.499 215 Y HA 0.238 4.788 4.550 -0.001 0.000 0.253 215 Y C -0.270 175.489 175.900 -0.235 0.000 1.105 215 Y CA -0.840 57.106 58.100 -0.257 0.000 1.240 215 Y CB -0.133 38.266 38.460 -0.101 0.000 1.289 215 Y HN 0.078 nan 8.280 nan 0.000 0.534 216 H N 0.293 119.205 119.070 -0.263 0.000 2.690 216 H HA -0.191 4.365 4.556 -0.001 0.000 0.309 216 H C -0.252 175.219 175.328 0.239 0.000 1.138 216 H CA 0.547 56.364 56.048 -0.385 0.000 1.142 216 H CB -0.915 28.588 29.762 -0.432 0.000 1.410 216 H HN 0.292 nan 8.280 nan 0.000 0.409 217 R N 0.729 121.504 120.500 0.458 0.000 2.564 217 R HA 0.484 4.824 4.340 -0.001 0.000 0.284 217 R C -1.202 175.347 176.300 0.416 0.000 1.031 217 R CA -0.883 55.426 56.100 0.349 0.000 0.904 217 R CB 1.916 32.326 30.300 0.183 0.000 1.199 217 R HN 0.240 nan 8.270 nan 0.000 0.443 218 Y N -1.551 118.869 120.300 0.200 0.000 2.638 218 Y HA 0.549 5.099 4.550 -0.001 0.000 0.335 218 Y C -1.169 174.774 175.900 0.071 0.000 1.155 218 Y CA -1.383 56.813 58.100 0.160 0.000 1.046 218 Y CB 1.093 39.608 38.460 0.092 0.000 1.303 218 Y HN 0.464 nan 8.280 nan 0.000 0.460 219 H N 0.159 119.379 119.070 0.251 0.000 2.533 219 H HA 0.517 5.073 4.556 -0.001 0.000 0.343 219 H C 0.869 176.390 175.328 0.321 0.000 1.160 219 H CA 0.027 56.215 56.048 0.233 0.000 1.218 219 H CB 2.070 31.908 29.762 0.127 0.000 1.566 219 H HN 1.003 nan 8.280 nan 0.000 0.522 220 G N 0.245 109.290 108.800 0.409 0.000 2.414 220 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.215 220 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.215 220 G C 1.787 176.812 174.900 0.210 0.000 1.188 220 G CA 0.376 45.624 45.100 0.247 0.000 0.783 220 G HN 0.345 nan 8.290 nan 0.000 0.537 221 R N 0.725 121.337 120.500 0.186 0.000 2.075 221 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 221 R C 3.362 179.706 176.300 0.073 0.000 1.126 221 R CA 1.656 57.846 56.100 0.150 0.000 0.963 221 R CB -1.212 29.106 30.300 0.030 0.000 0.858 221 R HN 0.697 nan 8.270 nan 0.000 0.435 222 S N 0.804 116.563 115.700 0.098 0.000 2.402 222 S HA -0.006 4.464 4.470 -0.001 0.000 0.229 222 S C 2.292 176.987 174.600 0.159 0.000 1.021 222 S CA 0.972 59.228 58.200 0.093 0.000 0.974 222 S CB -0.369 62.894 63.200 0.105 0.000 0.800 222 S HN 0.503 nan 8.310 nan 0.000 0.484 223 A N 2.055 124.985 122.820 0.183 0.000 1.930 223 A HA 0.381 4.700 4.320 -0.001 0.000 0.217 223 A C 2.521 180.205 177.584 0.167 0.000 1.175 223 A CA 1.516 53.624 52.037 0.117 0.000 0.627 223 A CB -1.407 17.578 19.000 -0.026 0.000 0.815 223 A HN 0.821 nan 8.150 nan 0.000 0.443 224 A N -0.453 122.487 122.820 0.199 0.000 1.902 224 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 224 A C 2.217 179.948 177.584 0.246 0.000 1.181 224 A CA 1.842 54.029 52.037 0.251 0.000 0.623 224 A CB -0.955 18.282 19.000 0.396 0.000 0.818 224 A HN 0.384 nan 8.150 nan 0.000 0.443 225 V N -0.998 119.029 119.914 0.188 0.000 2.343 225 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 225 V C 2.254 178.453 176.094 0.175 0.000 1.051 225 V CA 1.750 64.130 62.300 0.135 0.000 1.036 225 V CB -0.911 30.896 31.823 -0.028 0.000 0.654 225 V HN 0.859 nan 8.190 nan 0.000 0.451 226 W N 1.647 122.977 121.300 0.050 0.000 2.335 226 W HA -0.275 4.384 4.660 -0.001 0.000 0.311 226 W C 2.797 179.373 176.519 0.094 0.000 1.213 226 W CA 2.678 60.057 57.345 0.056 0.000 1.274 226 W CB -0.618 28.863 29.460 0.034 0.000 1.148 226 W HN 0.505 nan 8.180 nan 0.000 0.498 227 S N 0.783 116.699 115.700 0.360 0.000 2.399 227 S HA -0.240 4.230 4.470 -0.001 0.000 0.231 227 S C 2.097 176.849 174.600 0.254 0.000 1.022 227 S CA 1.582 59.987 58.200 0.343 0.000 0.983 227 S CB -1.041 62.364 63.200 0.341 0.000 0.803 227 S HN 0.365 nan 8.310 nan 0.000 0.480 228 L N 1.323 122.676 121.223 0.217 0.000 2.093 228 L HA 0.053 4.393 4.340 -0.001 0.000 0.208 228 L C 3.052 180.057 176.870 0.225 0.000 1.085 228 L CA 1.119 56.141 54.840 0.303 0.000 0.755 228 L CB -1.247 41.002 42.059 0.318 0.000 0.904 228 L HN 0.531 nan 8.230 nan 0.000 0.435 229 G N 0.518 109.318 108.800 -0.000 0.000 2.446 229 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 229 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 229 G C 1.508 176.250 174.900 -0.263 0.000 1.168 229 G CA 0.533 45.514 45.100 -0.199 0.000 0.771 229 G HN 0.145 nan 8.290 nan 0.000 0.551 230 I N 0.630 121.008 120.570 -0.319 0.000 2.163 230 I HA -0.113 4.056 4.170 -0.001 0.000 0.243 230 I C 2.668 178.703 176.117 -0.136 0.000 1.085 230 I CA 0.843 61.927 61.300 -0.360 0.000 1.347 230 I CB -1.205 36.508 38.000 -0.479 0.000 1.044 230 I HN 0.171 nan 8.210 nan 0.000 0.408 231 L N 0.589 121.875 121.223 0.105 0.000 2.046 231 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 231 L C 2.317 179.238 176.870 0.085 0.000 1.077 231 L CA 1.600 56.580 54.840 0.234 0.000 0.747 231 L CB -0.705 41.556 42.059 0.338 0.000 0.896 231 L HN 0.146 nan 8.230 nan 0.000 0.432 232 L N -1.426 119.743 121.223 -0.090 0.000 2.027 232 L HA -0.206 4.133 4.340 -0.001 0.000 0.206 232 L C 2.366 179.101 176.870 -0.226 0.000 1.074 232 L CA 1.906 56.528 54.840 -0.364 0.000 0.745 232 L CB -1.135 40.390 42.059 -0.890 0.000 0.898 232 L HN 0.454 nan 8.230 nan 0.000 0.433 233 Y N 0.433 120.559 120.300 -0.291 0.000 2.097 233 Y HA -0.340 4.210 4.550 -0.001 0.000 0.282 233 Y C 2.484 178.268 175.900 -0.193 0.000 1.152 233 Y CA 2.243 60.181 58.100 -0.269 0.000 1.136 233 Y CB -0.373 37.840 38.460 -0.412 0.000 0.975 233 Y HN 0.463 nan 8.280 nan 0.000 0.498 234 D N -0.241 120.197 120.400 0.063 0.000 2.133 234 D HA -0.262 4.378 4.640 -0.001 0.000 0.195 234 D C 2.048 178.342 176.300 -0.010 0.000 0.997 234 D CA 2.184 56.213 54.000 0.049 0.000 0.840 234 D CB -0.245 40.617 40.800 0.104 0.000 0.947 234 D HN 0.472 nan 8.370 nan 0.000 0.452 235 M N -0.506 119.094 119.600 -0.000 0.000 2.132 235 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 235 M C 2.204 178.473 176.300 -0.052 0.000 1.065 235 M CA 1.197 56.513 55.300 0.028 0.000 1.122 235 M CB 0.020 32.676 32.600 0.095 0.000 1.365 235 M HN 0.118 nan 8.290 nan 0.000 0.411 236 V N -4.624 115.199 119.914 -0.150 0.000 3.235 236 V HA -0.008 4.112 4.120 -0.001 0.000 0.259 236 V C 1.495 177.453 176.094 -0.226 0.000 1.133 236 V CA 0.591 62.788 62.300 -0.171 0.000 1.128 236 V CB -0.607 31.090 31.823 -0.211 0.000 0.757 236 V HN 0.503 nan 8.190 nan 0.000 0.469 237 C N 0.721 119.817 119.300 -0.340 0.000 3.065 237 C HA 0.685 5.145 4.460 -0.001 0.000 0.285 237 C C 2.156 177.042 174.990 -0.175 0.000 1.257 237 C CA 0.447 59.256 59.018 -0.347 0.000 1.691 237 C CB -0.239 27.041 27.740 -0.767 0.000 2.089 237 C HN 0.919 nan 8.230 nan 0.000 0.630 238 G N 1.093 109.818 108.800 -0.125 0.000 2.199 238 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.254 238 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.254 238 G C -0.387 174.478 174.900 -0.058 0.000 0.982 238 G CA 0.730 45.781 45.100 -0.080 0.000 0.632 238 G HN 0.508 nan 8.290 nan 0.000 0.529 239 D N -0.952 119.438 120.400 -0.016 0.000 2.671 239 D HA 0.487 5.127 4.640 -0.001 0.000 0.273 239 D C 0.509 176.864 176.300 0.091 0.000 1.264 239 D CA -0.117 53.899 54.000 0.026 0.000 0.788 239 D CB 0.922 41.734 40.800 0.019 0.000 1.324 239 D HN 0.734 nan 8.370 nan 0.000 0.424 240 I N -0.885 119.689 120.570 0.007 0.000 2.779 240 I HA 0.392 4.562 4.170 -0.001 0.000 0.285 240 I C -1.533 174.363 176.117 -0.368 0.000 1.134 240 I CA -1.221 59.982 61.300 -0.161 0.000 1.398 240 I CB 0.911 38.751 38.000 -0.267 0.000 1.404 240 I HN 0.196 nan 8.210 nan 0.000 0.587 241 P HA 0.068 nan 4.420 nan 0.000 0.224 241 P C -0.239 176.538 177.300 -0.872 0.000 1.157 241 P CA 1.112 63.374 63.100 -1.396 0.000 0.799 241 P CB 0.071 30.315 31.700 -2.426 0.000 0.809 242 F N -0.495 119.281 119.950 -0.289 0.000 2.540 242 F HA 0.383 4.910 4.527 -0.001 0.000 0.317 242 F C 1.312 177.014 175.800 -0.163 0.000 1.104 242 F CA -0.933 56.964 58.000 -0.172 0.000 0.913 242 F CB 1.619 40.559 39.000 -0.101 0.000 1.170 242 F HN -0.329 nan 8.300 nan 0.000 0.450 243 E N 0.426 120.617 120.200 -0.015 0.000 2.421 243 E HA 0.090 4.440 4.350 -0.001 0.000 0.209 243 E C -0.329 176.059 176.600 -0.352 0.000 0.871 243 E CA 0.403 56.646 56.400 -0.262 0.000 1.064 243 E CB 0.425 29.818 29.700 -0.512 0.000 1.075 243 E HN 0.692 nan 8.360 nan 0.000 0.513 244 H N 0.153 119.280 119.070 0.096 0.000 2.573 244 H HA 0.169 4.724 4.556 -0.001 0.000 0.351 244 H C 0.340 175.671 175.328 0.006 0.000 1.163 244 H CA -0.721 55.356 56.048 0.049 0.000 1.205 244 H CB 1.515 31.297 29.762 0.033 0.000 1.605 244 H HN -0.237 nan 8.280 nan 0.000 0.525 245 D N 1.676 122.146 120.400 0.118 0.000 2.149 245 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 245 D C 1.393 177.659 176.300 -0.057 0.000 1.001 245 D CA 1.631 55.633 54.000 0.004 0.000 0.849 245 D CB 0.018 40.809 40.800 -0.015 0.000 0.939 245 D HN 0.651 nan 8.370 nan 0.000 0.449 246 E N 0.754 120.945 120.200 -0.015 0.000 2.110 246 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 246 E C 2.001 178.550 176.600 -0.085 0.000 0.988 246 E CA 0.951 57.320 56.400 -0.051 0.000 0.804 246 E CB -0.257 29.430 29.700 -0.021 0.000 0.745 246 E HN 0.473 nan 8.360 nan 0.000 0.458 247 E N 0.519 120.685 120.200 -0.056 0.000 2.072 247 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 247 E C 2.118 178.325 176.600 -0.656 0.000 0.985 247 E CA 0.834 57.136 56.400 -0.163 0.000 0.801 247 E CB -0.183 29.568 29.700 0.085 0.000 0.750 247 E HN 0.262 nan 8.360 nan 0.000 0.452 248 I N 1.614 121.840 120.570 -0.572 0.000 2.163 248 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 248 I C 2.664 178.498 176.117 -0.471 0.000 1.085 248 I CA 1.305 62.218 61.300 -0.644 0.000 1.347 248 I CB -0.459 37.398 38.000 -0.239 0.000 1.044 248 I HN 0.200 nan 8.210 nan 0.000 0.408 249 I N -1.764 118.608 120.570 -0.329 0.000 3.059 249 I HA 0.116 4.285 4.170 -0.001 0.000 0.270 249 I C 2.292 178.290 176.117 -0.199 0.000 1.238 249 I CA 1.116 62.259 61.300 -0.262 0.000 1.478 249 I CB -0.808 37.048 38.000 -0.240 0.000 1.097 249 I HN 0.046 nan 8.210 nan 0.000 0.455 250 G N 1.293 109.968 108.800 -0.208 0.000 2.421 250 G HA2 0.061 4.021 3.960 -0.001 0.000 0.217 250 G HA3 0.061 4.021 3.960 -0.001 0.000 0.217 250 G C 1.440 176.269 174.900 -0.118 0.000 1.143 250 G CA 0.504 45.524 45.100 -0.133 0.000 0.784 250 G HN 0.768 nan 8.290 nan 0.000 0.541 251 G N -0.222 108.463 108.800 -0.190 0.000 2.356 251 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.296 251 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.296 251 G C 0.105 174.987 174.900 -0.030 0.000 1.022 251 G CA 0.247 45.316 45.100 -0.051 0.000 0.961 251 G HN 0.503 nan 8.290 nan 0.000 0.510 252 Q N -0.423 119.325 119.800 -0.086 0.000 2.331 252 Q HA 0.442 4.781 4.340 -0.001 0.000 0.257 252 Q C 0.057 175.838 176.000 -0.365 0.000 0.957 252 Q CA -0.497 55.136 55.803 -0.285 0.000 0.923 252 Q CB 2.294 30.806 28.738 -0.377 0.000 1.212 252 Q HN 0.217 nan 8.270 nan 0.000 0.443 253 V N 4.547 124.217 119.914 -0.405 0.000 2.364 253 V HA 0.323 4.442 4.120 -0.001 0.000 0.272 253 V C -0.434 175.321 176.094 -0.565 0.000 1.036 253 V CA -0.375 61.648 62.300 -0.462 0.000 0.880 253 V CB -0.048 31.564 31.823 -0.352 0.000 0.991 253 V HN 0.479 nan 8.190 nan 0.000 0.460 254 F N 4.563 124.400 119.950 -0.188 0.000 2.427 254 F HA 0.580 5.107 4.527 -0.001 0.000 0.346 254 F C -0.078 175.641 175.800 -0.135 0.000 1.120 254 F CA -1.108 56.851 58.000 -0.068 0.000 1.033 254 F CB 1.142 40.132 39.000 -0.016 0.000 1.126 254 F HN 0.296 nan 8.300 nan 0.000 0.462 255 F N 3.585 123.696 119.950 0.268 0.000 2.404 255 F HA 0.332 4.858 4.527 -0.001 0.000 0.358 255 F C 1.543 177.400 175.800 0.095 0.000 1.120 255 F CA -0.505 57.586 58.000 0.152 0.000 1.144 255 F CB 1.112 40.128 39.000 0.026 0.000 1.133 255 F HN 0.473 nan 8.300 nan 0.000 0.495 256 R N 0.910 121.509 120.500 0.165 0.000 2.246 256 R HA 0.184 4.523 4.340 -0.001 0.000 0.199 256 R C -0.041 176.288 176.300 0.048 0.000 0.984 256 R CA 0.365 56.520 56.100 0.093 0.000 1.015 256 R CB 0.224 30.566 30.300 0.070 0.000 0.930 256 R HN 0.458 nan 8.270 nan 0.000 0.475 257 Q N 1.408 121.229 119.800 0.035 0.000 2.416 257 Q HA 0.257 4.597 4.340 -0.001 0.000 0.279 257 Q C -1.091 174.912 176.000 0.005 0.000 1.101 257 Q CA -1.213 54.588 55.803 -0.002 0.000 0.830 257 Q CB 2.254 30.960 28.738 -0.053 0.000 1.402 257 Q HN -0.035 nan 8.270 nan 0.000 0.445 258 R N 0.576 121.063 120.500 -0.022 0.000 2.404 258 R HA 0.281 4.621 4.340 -0.001 0.000 0.315 258 R C -1.347 174.901 176.300 -0.086 0.000 1.032 258 R CA 0.318 56.391 56.100 -0.045 0.000 0.992 258 R CB -0.246 30.033 30.300 -0.034 0.000 0.959 258 R HN 0.283 nan 8.270 nan 0.000 0.428 259 V N 4.797 124.614 119.914 -0.161 0.000 2.709 259 V HA 0.364 4.484 4.120 -0.001 0.000 0.308 259 V C -0.264 175.677 176.094 -0.254 0.000 1.062 259 V CA -0.606 61.549 62.300 -0.241 0.000 0.901 259 V CB 2.031 33.605 31.823 -0.415 0.000 1.003 259 V HN 1.024 nan 8.190 nan 0.000 0.425 260 S N 2.853 118.452 115.700 -0.168 0.000 2.566 260 S HA 0.061 4.531 4.470 -0.001 0.000 0.280 260 S C 1.299 175.797 174.600 -0.171 0.000 1.343 260 S CA 0.315 58.453 58.200 -0.102 0.000 1.036 260 S CB 0.914 64.133 63.200 0.032 0.000 0.866 260 S HN 0.710 nan 8.310 nan 0.000 0.526 261 S N 1.829 117.471 115.700 -0.098 0.000 2.383 261 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 261 S C 1.731 176.317 174.600 -0.025 0.000 1.030 261 S CA 1.785 59.935 58.200 -0.083 0.000 1.002 261 S CB -0.591 62.588 63.200 -0.035 0.000 0.829 261 S HN 0.848 nan 8.310 nan 0.000 0.467 262 E N 0.348 120.575 120.200 0.045 0.000 2.072 262 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 262 E C 2.216 178.870 176.600 0.090 0.000 0.985 262 E CA 0.795 57.311 56.400 0.194 0.000 0.801 262 E CB -0.715 29.169 29.700 0.306 0.000 0.750 262 E HN 0.522 nan 8.360 nan 0.000 0.452 263 C N 0.832 119.950 119.300 -0.303 0.000 2.453 263 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 263 C C 2.450 177.125 174.990 -0.524 0.000 1.262 263 C CA 0.904 59.395 59.018 -0.878 0.000 1.718 263 C CB -0.831 26.180 27.740 -1.215 0.000 2.031 263 C HN 0.427 nan 8.230 nan 0.000 0.480 264 Q N -0.741 118.782 119.800 -0.461 0.000 2.112 264 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 264 Q C 2.231 178.179 176.000 -0.087 0.000 0.987 264 Q CA 2.031 57.572 55.803 -0.438 0.000 0.858 264 Q CB -0.649 27.707 28.738 -0.636 0.000 0.905 264 Q HN 0.816 nan 8.270 nan 0.000 0.420 265 H N 0.827 119.846 119.070 -0.085 0.000 2.321 265 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 265 H C 2.138 177.519 175.328 0.088 0.000 1.087 265 H CA 1.500 57.578 56.048 0.050 0.000 1.319 265 H CB 0.004 29.851 29.762 0.142 0.000 1.379 265 H HN 0.213 nan 8.280 nan 0.000 0.501 266 L N 1.138 122.369 121.223 0.014 0.000 2.017 266 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 266 L C 2.570 179.384 176.870 -0.093 0.000 1.073 266 L CA 1.380 56.121 54.840 -0.165 0.000 0.745 266 L CB -0.896 40.855 42.059 -0.513 0.000 0.894 266 L HN 0.287 nan 8.230 nan 0.000 0.432 267 I N -0.710 119.772 120.570 -0.147 0.000 2.179 267 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 267 I C 2.641 178.729 176.117 -0.049 0.000 1.088 267 I CA 1.336 62.572 61.300 -0.106 0.000 1.357 267 I CB -0.366 37.639 38.000 0.009 0.000 1.051 267 I HN 0.250 nan 8.210 nan 0.000 0.409 268 R N -0.493 120.013 120.500 0.009 0.000 2.120 268 R HA -0.224 4.115 4.340 -0.001 0.000 0.234 268 R C 2.111 178.444 176.300 0.056 0.000 1.123 268 R CA 1.481 57.586 56.100 0.008 0.000 0.975 268 R CB -0.358 29.947 30.300 0.008 0.000 0.866 268 R HN 0.465 nan 8.270 nan 0.000 0.446 269 W N 0.780 121.962 121.300 -0.196 0.000 2.407 269 W HA -0.131 4.528 4.660 -0.001 0.000 0.305 269 W C 1.902 178.391 176.519 -0.051 0.000 1.196 269 W CA 0.031 57.295 57.345 -0.135 0.000 1.311 269 W CB -0.844 28.522 29.460 -0.157 0.000 1.135 269 W HN -0.009 nan 8.180 nan 0.000 0.514 270 C N 0.339 119.647 119.300 0.013 0.000 2.411 270 C HA -0.131 4.328 4.460 -0.001 0.000 0.279 270 C C 2.330 177.278 174.990 -0.071 0.000 1.288 270 C CA 0.728 59.695 59.018 -0.085 0.000 1.764 270 C CB -1.516 26.167 27.740 -0.096 0.000 1.974 270 C HN 0.112 nan 8.230 nan 0.000 0.498 271 L N 0.953 122.090 121.223 -0.144 0.000 2.783 271 L HA 0.261 4.600 4.340 -0.001 0.000 0.236 271 L C 1.091 178.055 176.870 0.156 0.000 1.225 271 L CA -0.466 54.199 54.840 -0.291 0.000 1.026 271 L CB -0.754 40.980 42.059 -0.541 0.000 1.314 271 L HN 0.159 nan 8.230 nan 0.000 0.489 272 A N 0.172 123.133 122.820 0.236 0.000 2.520 272 A HA 0.153 4.473 4.320 -0.001 0.000 0.245 272 A C 1.356 179.137 177.584 0.329 0.000 1.072 272 A CA -0.142 52.050 52.037 0.258 0.000 0.761 272 A CB 0.386 19.539 19.000 0.254 0.000 1.004 272 A HN 0.405 nan 8.150 nan 0.000 0.499 273 L N 1.898 123.262 121.223 0.236 0.000 2.042 273 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 273 L C 1.384 178.317 176.870 0.105 0.000 1.076 273 L CA 1.185 56.117 54.840 0.153 0.000 0.749 273 L CB -0.310 41.793 42.059 0.074 0.000 0.893 273 L HN 0.660 nan 8.230 nan 0.000 0.432 274 R N 0.207 120.776 120.500 0.114 0.000 2.267 274 R HA 0.111 4.450 4.340 -0.001 0.000 0.319 274 R C -1.581 174.788 176.300 0.114 0.000 1.067 274 R CA -1.584 54.574 56.100 0.097 0.000 0.936 274 R CB 0.629 30.979 30.300 0.083 0.000 1.006 274 R HN -0.069 nan 8.270 nan 0.000 0.452 275 P HA -0.221 nan 4.420 nan 0.000 0.216 275 P C 1.274 178.622 177.300 0.080 0.000 1.153 275 P CA 1.508 64.669 63.100 0.101 0.000 0.858 275 P CB 0.203 31.960 31.700 0.095 0.000 0.789 276 S N -1.711 114.026 115.700 0.061 0.000 2.474 276 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 276 S C 1.390 176.051 174.600 0.102 0.000 0.997 276 S CA 1.075 59.307 58.200 0.054 0.000 0.949 276 S CB -0.991 62.229 63.200 0.033 0.000 0.766 276 S HN 0.065 nan 8.310 nan 0.000 0.517 277 D N 1.387 121.868 120.400 0.135 0.000 2.355 277 D HA 0.147 4.786 4.640 -0.001 0.000 0.218 277 D C 0.650 177.134 176.300 0.307 0.000 1.004 277 D CA 0.232 54.360 54.000 0.213 0.000 0.880 277 D CB -0.008 40.906 40.800 0.190 0.000 0.911 277 D HN 0.499 nan 8.370 nan 0.000 0.528 278 R N 1.456 122.052 120.500 0.159 0.000 2.582 278 R HA 0.260 4.600 4.340 -0.001 0.000 0.271 278 R C -2.144 174.018 176.300 -0.231 0.000 1.078 278 R CA -1.285 54.808 56.100 -0.012 0.000 1.127 278 R CB 0.269 30.569 30.300 0.000 0.000 1.038 278 R HN 0.020 nan 8.270 nan 0.000 0.500 279 P HA 0.000 nan 4.420 nan 0.000 0.274 279 P C -0.334 176.698 177.300 -0.446 0.000 1.237 279 P CA -0.291 62.281 63.100 -0.880 0.000 0.793 279 P CB 0.697 31.419 31.700 -1.629 0.000 0.977 280 T N -1.595 112.778 114.554 -0.301 0.000 2.816 280 T HA 0.203 4.553 4.350 -0.001 0.000 0.282 280 T C 1.184 175.736 174.700 -0.247 0.000 0.993 280 T CA -0.245 61.685 62.100 -0.284 0.000 0.994 280 T CB -0.122 68.670 68.868 -0.127 0.000 1.025 280 T HN 0.098 nan 8.240 nan 0.000 0.529 281 F N 0.142 120.041 119.950 -0.085 0.000 2.126 281 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 281 F C 2.667 178.410 175.800 -0.096 0.000 1.096 281 F CA 1.506 59.435 58.000 -0.120 0.000 1.255 281 F CB -0.929 37.985 39.000 -0.143 0.000 0.997 281 F HN 0.832 nan 8.300 nan 0.000 0.479 282 E N 0.504 120.779 120.200 0.124 0.000 2.085 282 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 282 E C 1.979 178.643 176.600 0.108 0.000 0.994 282 E CA 1.653 58.110 56.400 0.095 0.000 0.801 282 E CB -0.124 29.629 29.700 0.088 0.000 0.743 282 E HN 0.517 nan 8.360 nan 0.000 0.453 283 E N 0.197 120.441 120.200 0.074 0.000 2.106 283 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 283 E C 2.201 178.888 176.600 0.143 0.000 0.984 283 E CA 1.086 57.558 56.400 0.119 0.000 0.806 283 E CB -0.065 29.653 29.700 0.030 0.000 0.750 283 E HN 0.394 nan 8.360 nan 0.000 0.458 284 I N 1.196 121.791 120.570 0.042 0.000 2.142 284 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 284 I C 2.443 178.728 176.117 0.280 0.000 1.078 284 I CA 1.363 62.753 61.300 0.149 0.000 1.343 284 I CB -0.251 37.818 38.000 0.114 0.000 1.046 284 I HN 0.091 nan 8.210 nan 0.000 0.405 285 Q N 0.262 120.169 119.800 0.178 0.000 2.291 285 Q HA -0.121 4.219 4.340 -0.001 0.000 0.205 285 Q C 1.382 177.601 176.000 0.366 0.000 0.970 285 Q CA 0.836 56.771 55.803 0.220 0.000 0.876 285 Q CB -0.085 28.608 28.738 -0.075 0.000 0.935 285 Q HN 0.488 nan 8.270 nan 0.000 0.455 286 N N -0.256 118.621 118.700 0.295 0.000 2.336 286 N HA -0.059 4.681 4.740 -0.001 0.000 0.189 286 N C 0.082 175.774 175.510 0.303 0.000 1.113 286 N CA 0.224 53.436 53.050 0.270 0.000 0.858 286 N CB 0.058 38.671 38.487 0.210 0.000 0.970 286 N HN 0.278 nan 8.380 nan 0.000 0.471 287 H N 2.665 121.921 119.070 0.310 0.000 2.897 287 H HA 0.009 4.565 4.556 -0.001 0.000 0.347 287 H C -1.347 174.150 175.328 0.281 0.000 1.068 287 H CA -0.715 55.544 56.048 0.351 0.000 1.426 287 H CB 1.451 31.488 29.762 0.457 0.000 1.410 287 H HN -0.011 nan 8.280 nan 0.000 0.597 288 P HA -0.175 nan 4.420 nan 0.000 0.218 288 P C 1.554 179.015 177.300 0.268 0.000 1.148 288 P CA 1.107 64.245 63.100 0.063 0.000 0.822 288 P CB -0.243 31.409 31.700 -0.079 0.000 0.784 289 W N 0.263 121.813 121.300 0.416 0.000 2.392 289 W HA -0.049 4.611 4.660 -0.000 0.000 0.279 289 W C 1.810 178.470 176.519 0.235 0.000 1.225 289 W CA 1.339 58.866 57.345 0.302 0.000 1.233 289 W CB -0.552 29.085 29.460 0.294 0.000 1.122 289 W HN -0.198 nan 8.180 nan 0.000 0.561 290 M N 0.775 120.544 119.600 0.280 0.000 2.494 290 M HA 0.097 4.576 4.480 -0.001 0.000 0.232 290 M C -0.020 176.270 176.300 -0.017 0.000 1.137 290 M CA 0.556 55.950 55.300 0.156 0.000 1.012 290 M CB -0.708 32.193 32.600 0.500 0.000 1.567 290 M HN -0.021 nan 8.290 nan 0.000 0.486 291 Q N 0.521 120.283 119.800 -0.062 0.000 2.312 291 Q HA 0.125 4.464 4.340 -0.001 0.000 0.236 291 Q C -0.133 175.733 176.000 -0.224 0.000 0.965 291 Q CA -0.368 55.365 55.803 -0.118 0.000 0.894 291 Q CB 0.664 29.366 28.738 -0.061 0.000 1.225 291 Q HN 0.193 nan 8.270 nan 0.000 0.478 292 D N -0.497 119.759 120.400 -0.241 0.000 2.775 292 D HA -0.147 4.493 4.640 -0.001 0.000 0.235 292 D C -0.707 175.418 176.300 -0.292 0.000 1.120 292 D CA 0.353 54.214 54.000 -0.232 0.000 0.708 292 D CB -1.324 39.375 40.800 -0.168 0.000 1.084 292 D HN 0.317 nan 8.370 nan 0.000 0.434 293 V N 0.544 120.203 119.914 -0.426 0.000 2.740 293 V HA 0.117 4.236 4.120 -0.001 0.000 0.303 293 V C 0.964 176.867 176.094 -0.318 0.000 1.054 293 V CA -0.282 61.748 62.300 -0.451 0.000 1.106 293 V CB 0.841 32.194 31.823 -0.783 0.000 0.957 293 V HN 0.165 nan 8.190 nan 0.000 0.486 294 L N 6.461 127.552 121.223 -0.220 0.000 2.467 294 L HA 0.257 4.596 4.340 -0.001 0.000 0.270 294 L C 0.276 177.069 176.870 -0.129 0.000 1.205 294 L CA -0.182 54.573 54.840 -0.142 0.000 0.828 294 L CB 0.265 42.276 42.059 -0.080 0.000 1.101 294 L HN 0.501 nan 8.230 nan 0.000 0.479 295 L N 2.801 123.970 121.223 -0.090 0.000 2.452 295 L HA 0.108 4.448 4.340 -0.001 0.000 0.267 295 L C -1.341 175.514 176.870 -0.025 0.000 1.188 295 L CA -1.504 53.301 54.840 -0.058 0.000 0.821 295 L CB 0.183 42.214 42.059 -0.046 0.000 1.102 295 L HN 0.417 nan 8.230 nan 0.000 0.470 296 P HA -0.192 nan 4.420 nan 0.000 0.215 296 P C 1.159 178.458 177.300 -0.002 0.000 1.153 296 P CA 1.134 64.242 63.100 0.013 0.000 0.853 296 P CB 0.113 31.819 31.700 0.011 0.000 0.788 297 Q N 0.152 119.947 119.800 -0.008 0.000 2.084 297 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 297 Q C 2.033 178.017 176.000 -0.027 0.000 0.978 297 Q CA 1.570 57.369 55.803 -0.006 0.000 0.844 297 Q CB -0.986 27.758 28.738 0.009 0.000 0.898 297 Q HN 0.491 nan 8.270 nan 0.000 0.426 298 E N 0.330 120.515 120.200 -0.026 0.000 2.077 298 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 298 E C 2.051 178.635 176.600 -0.027 0.000 0.989 298 E CA 1.562 57.943 56.400 -0.032 0.000 0.800 298 E CB -0.105 29.576 29.700 -0.033 0.000 0.746 298 E HN 0.331 nan 8.360 nan 0.000 0.452 299 T N 0.900 115.453 114.554 -0.001 0.000 2.746 299 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 299 T C 2.020 176.724 174.700 0.007 0.000 1.039 299 T CA 1.231 63.366 62.100 0.058 0.000 1.142 299 T CB -0.241 68.654 68.868 0.046 0.000 0.866 299 T HN 0.266 nan 8.240 nan 0.000 0.444 300 A N 1.538 124.293 122.820 -0.108 0.000 1.877 300 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 300 A C 2.216 179.414 177.584 -0.644 0.000 1.186 300 A CA 1.668 53.491 52.037 -0.357 0.000 0.620 300 A CB -0.561 18.203 19.000 -0.392 0.000 0.822 300 A HN 0.555 nan 8.150 nan 0.000 0.443 301 E N -0.368 119.586 120.200 -0.410 0.000 2.031 301 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 301 E C 1.903 178.422 176.600 -0.135 0.000 0.994 301 E CA 1.443 57.728 56.400 -0.193 0.000 0.800 301 E CB -0.275 29.410 29.700 -0.025 0.000 0.752 301 E HN 0.699 nan 8.360 nan 0.000 0.447 302 I N 0.128 120.603 120.570 -0.159 0.000 2.353 302 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 302 I C 2.049 177.932 176.117 -0.391 0.000 1.119 302 I CA 1.039 62.166 61.300 -0.289 0.000 1.417 302 I CB -0.102 37.658 38.000 -0.400 0.000 1.078 302 I HN 0.199 nan 8.210 nan 0.000 0.421 303 H N -0.972 118.059 119.070 -0.064 0.000 3.017 303 H HA 0.302 4.858 4.556 -0.000 0.000 0.255 303 H C 1.934 177.294 175.328 0.053 0.000 0.990 303 H CA 0.479 56.519 56.048 -0.013 0.000 1.205 303 H CB 1.075 30.814 29.762 -0.038 0.000 1.460 303 H HN 0.259 nan 8.280 nan 0.000 0.478 304 L N -0.482 120.801 121.223 0.100 0.000 2.467 304 L HA 0.152 4.492 4.340 -0.001 0.000 0.213 304 L C 0.824 177.795 176.870 0.168 0.000 1.053 304 L CA 0.134 55.065 54.840 0.151 0.000 0.847 304 L CB 0.013 42.135 42.059 0.105 0.000 1.075 304 L HN 0.146 nan 8.230 nan 0.000 0.479 305 H N 0.000 119.119 119.070 0.082 0.000 2.539 305 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 305 H CA 0.000 56.079 56.048 0.051 0.000 1.023 305 H CB 0.000 29.780 29.762 0.031 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496