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 3lb6_1_D DATA FIRST_RESID 29 DATA SEQUENCE EIKVNPPQDF EIVDPGYLGY LYLQWQPPLS XXXXXEcTVE YELKYRNIGS DATA SEQUENCE ETWXTIITKN LHYKDGFDLN XGIEAKIHTL LPWQcTNGSE VQSSWAETTY DATA SEQUENCE WISPQGIPET KVQDMDcVYY NWQYLLcSWK PGXXXXLDTN YNLFYWYEGL DATA SEQUENCE DHALQcVDYI KADGQNIGcR FPYLEASDYK DFYICVNGSS ENKPIRSSYF DATA SEQUENCE TFQLQNIVKP LPPVYLTFTR XXXXEIKLKW SIPLGPIPAR cFDYEIEIRE DATA SEQUENCE DDTTLVTATV ENETYTLKTX XXXRQLcFVV RSKVNIYcSD DGIWSEWSDK DATA SEQUENCE QcW 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.587 176.600 -0.021 0.000 1.382 29 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 29 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 30 I N -1.127 119.427 120.570 -0.026 0.000 2.608 30 I HA 1.058 5.227 4.170 -0.001 0.000 0.295 30 I C 0.062 176.155 176.117 -0.040 0.000 1.049 30 I CA -0.033 61.250 61.300 -0.028 0.000 1.063 30 I CB 0.491 38.477 38.000 -0.023 0.000 1.248 30 I HN 1.796 nan 8.210 nan 0.000 0.424 31 K N 3.040 123.416 120.400 -0.041 0.000 2.568 31 K HA 0.980 5.299 4.320 -0.001 0.000 0.273 31 K C -1.445 175.125 176.600 -0.050 0.000 0.951 31 K CA 0.160 56.416 56.287 -0.052 0.000 0.854 31 K CB 1.162 33.634 32.500 -0.046 0.000 1.424 31 K HN 2.428 nan 8.250 nan 0.000 0.427 32 V N 1.317 121.193 119.914 -0.063 0.000 3.078 32 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 32 V C -1.213 174.851 176.094 -0.049 0.000 1.138 32 V CA -0.976 61.294 62.300 -0.050 0.000 1.007 32 V CB 2.294 34.083 31.823 -0.056 0.000 1.045 32 V HN 0.991 nan 8.190 nan 0.000 0.432 33 N N 3.417 122.103 118.700 -0.023 0.000 2.493 33 N HA 0.525 5.264 4.740 -0.001 0.000 0.275 33 N C -2.713 172.792 175.510 -0.007 0.000 1.186 33 N CA -1.183 51.859 53.050 -0.013 0.000 0.978 33 N CB 1.396 39.888 38.487 0.008 0.000 1.184 33 N HN 0.471 nan 8.380 nan 0.000 0.487 34 P HA 0.320 nan 4.420 nan 0.000 0.276 34 P C -2.483 174.822 177.300 0.008 0.000 1.261 34 P CA -1.107 61.979 63.100 -0.023 0.000 0.800 34 P CB -0.218 31.467 31.700 -0.026 0.000 1.066 35 P HA 0.124 nan 4.420 nan 0.000 0.270 35 P C -0.389 176.954 177.300 0.070 0.000 1.223 35 P CA 0.132 63.230 63.100 -0.002 0.000 0.785 35 P CB 0.342 31.890 31.700 -0.254 0.000 0.923 36 Q N 0.723 120.597 119.800 0.124 0.000 2.212 36 Q HA 0.178 4.517 4.340 -0.001 0.000 0.238 36 Q C -0.073 176.037 176.000 0.183 0.000 0.955 36 Q CA -0.519 55.361 55.803 0.128 0.000 0.906 36 Q CB 0.388 29.183 28.738 0.095 0.000 1.215 36 Q HN 0.413 nan 8.270 nan 0.000 0.478 37 D N 0.158 120.649 120.400 0.151 0.000 2.882 37 D HA -0.226 4.413 4.640 -0.001 0.000 0.229 37 D C -0.588 175.844 176.300 0.221 0.000 1.167 37 D CA 0.760 54.841 54.000 0.135 0.000 0.759 37 D CB -1.497 39.353 40.800 0.085 0.000 1.088 37 D HN 0.380 nan 8.370 nan 0.000 0.425 38 F N 2.111 122.126 119.950 0.108 0.000 2.495 38 F HA 0.099 4.625 4.527 -0.001 0.000 0.370 38 F C 0.867 176.719 175.800 0.086 0.000 1.117 38 F CA -0.384 57.700 58.000 0.139 0.000 1.060 38 F CB -0.055 39.000 39.000 0.092 0.000 1.065 38 F HN 0.094 nan 8.300 nan 0.000 0.571 39 E N 5.957 126.080 120.200 -0.128 0.000 2.288 39 E HA 0.555 4.904 4.350 -0.001 0.000 0.268 39 E C -1.316 175.096 176.600 -0.314 0.000 0.885 39 E CA -1.012 55.225 56.400 -0.271 0.000 0.767 39 E CB 2.001 31.619 29.700 -0.136 0.000 1.220 39 E HN 0.500 nan 8.360 nan 0.000 0.427 40 I N 2.320 122.668 120.570 -0.371 0.000 2.331 40 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 40 I C -0.757 175.066 176.117 -0.491 0.000 0.998 40 I CA -1.088 59.976 61.300 -0.394 0.000 1.267 40 I CB 1.642 39.388 38.000 -0.423 0.000 1.386 40 I HN 0.356 nan 8.210 nan 0.000 0.476 41 V N 4.736 124.364 119.914 -0.478 0.000 2.540 41 V HA 0.302 4.421 4.120 -0.001 0.000 0.302 41 V C -0.590 175.083 176.094 -0.702 0.000 1.035 41 V CA -0.630 61.356 62.300 -0.522 0.000 0.873 41 V CB 2.068 33.709 31.823 -0.304 0.000 0.992 41 V HN 0.618 nan 8.190 nan 0.000 0.428 42 D N 5.589 125.537 120.400 -0.754 0.000 2.454 42 D HA 0.436 5.075 4.640 -0.001 0.000 0.225 42 D C -1.726 174.172 176.300 -0.671 0.000 1.081 42 D CA -1.948 51.614 54.000 -0.729 0.000 0.864 42 D CB 2.157 42.576 40.800 -0.636 0.000 1.040 42 D HN 0.251 nan 8.370 nan 0.000 0.517 43 P HA 0.189 nan 4.420 nan 0.000 0.242 43 P C 0.635 177.328 177.300 -1.013 0.000 1.197 43 P CA 0.388 62.869 63.100 -1.031 0.000 0.765 43 P CB 0.346 31.141 31.700 -1.508 0.000 0.936 44 G N -1.369 106.974 108.800 -0.761 0.000 2.142 44 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.225 44 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.225 44 G C 0.294 174.892 174.900 -0.503 0.000 1.015 44 G CA -0.325 44.467 45.100 -0.513 0.000 0.716 44 G HN 0.429 nan 8.290 nan 0.000 0.508 45 Y N -0.578 119.346 120.300 -0.628 0.000 2.583 45 Y HA 0.386 4.936 4.550 -0.001 0.000 0.294 45 Y C 1.686 177.220 175.900 -0.610 0.000 1.170 45 Y CA -0.540 56.966 58.100 -0.991 0.000 1.265 45 Y CB 0.406 37.769 38.460 -1.829 0.000 1.119 45 Y HN 0.196 nan 8.280 nan 0.000 0.522 46 L N 0.345 121.461 121.223 -0.178 0.000 4.040 46 L HA -0.297 4.042 4.340 -0.001 0.000 0.410 46 L C 1.036 177.849 176.870 -0.095 0.000 1.187 46 L CA 1.435 56.306 54.840 0.052 0.000 0.956 46 L CB -1.688 40.527 42.059 0.260 0.000 2.022 46 L HN 0.548 nan 8.230 nan 0.000 0.897 47 G N -2.849 105.741 108.800 -0.350 0.000 2.559 47 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.202 47 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.202 47 G C -0.122 174.618 174.900 -0.267 0.000 0.992 47 G CA -0.148 44.792 45.100 -0.266 0.000 0.764 47 G HN 0.334 nan 8.290 nan 0.000 0.525 48 Y N 2.043 121.945 120.300 -0.665 0.000 2.367 48 Y HA 0.734 5.284 4.550 -0.001 0.000 0.342 48 Y C 0.159 175.888 175.900 -0.285 0.000 0.979 48 Y CA -0.732 57.149 58.100 -0.366 0.000 1.161 48 Y CB 0.445 38.653 38.460 -0.420 0.000 1.155 48 Y HN 0.091 nan 8.280 nan 0.000 0.503 49 L N 6.269 127.251 121.223 -0.402 0.000 2.319 49 L HA 0.503 4.843 4.340 -0.001 0.000 0.267 49 L C -1.097 175.600 176.870 -0.288 0.000 1.011 49 L CA -1.124 53.458 54.840 -0.429 0.000 0.818 49 L CB 2.113 43.980 42.059 -0.321 0.000 1.316 49 L HN 0.576 nan 8.230 nan 0.000 0.432 50 Y N 1.231 121.297 120.300 -0.390 0.000 2.409 50 Y HA 0.557 5.106 4.550 -0.001 0.000 0.339 50 Y C -0.583 175.197 175.900 -0.201 0.000 1.033 50 Y CA -1.176 56.753 58.100 -0.285 0.000 1.094 50 Y CB 2.180 40.478 38.460 -0.271 0.000 1.210 50 Y HN 0.240 nan 8.280 nan 0.000 0.456 51 L N 3.358 124.659 121.223 0.130 0.000 2.341 51 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 51 L C -0.692 176.349 176.870 0.285 0.000 1.005 51 L CA -0.329 54.635 54.840 0.207 0.000 0.818 51 L CB 1.762 44.045 42.059 0.374 0.000 1.259 51 L HN 0.591 nan 8.230 nan 0.000 0.418 52 Q N 2.491 122.448 119.800 0.261 0.000 2.421 52 Q HA 0.737 5.077 4.340 -0.001 0.000 0.280 52 Q C -1.668 174.569 176.000 0.395 0.000 1.085 52 Q CA -0.857 55.013 55.803 0.112 0.000 0.807 52 Q CB 3.038 31.755 28.738 -0.035 0.000 1.405 52 Q HN 0.633 nan 8.270 nan 0.000 0.419 53 W N -0.726 120.626 121.300 0.086 0.000 3.005 53 W HA 0.548 5.207 4.660 -0.001 0.000 0.343 53 W C -1.578 174.915 176.519 -0.043 0.000 1.243 53 W CA -0.799 56.570 57.345 0.041 0.000 1.186 53 W CB 0.797 30.247 29.460 -0.018 0.000 1.453 53 W HN 0.254 nan 8.180 nan 0.000 0.575 54 Q N 1.010 120.907 119.800 0.161 0.000 2.297 54 Q HA 0.529 4.868 4.340 -0.001 0.000 0.269 54 Q C -2.338 173.755 176.000 0.155 0.000 1.051 54 Q CA -2.194 53.647 55.803 0.064 0.000 0.869 54 Q CB 1.525 30.296 28.738 0.055 0.000 1.346 54 Q HN 0.147 nan 8.270 nan 0.000 0.457 55 P HA 0.064 nan 4.420 nan 0.000 0.268 55 P C -2.283 175.118 177.300 0.169 0.000 1.208 55 P CA -0.591 62.639 63.100 0.216 0.000 0.777 55 P CB -0.256 31.552 31.700 0.180 0.000 0.875 56 P HA 0.227 nan 4.420 nan 0.000 0.302 56 P C -0.623 176.726 177.300 0.082 0.000 1.301 56 P CA -0.128 63.043 63.100 0.118 0.000 0.745 56 P CB 0.443 32.212 31.700 0.115 0.000 1.331 57 L N -1.353 119.903 121.223 0.054 0.000 2.334 57 L HA 0.650 4.989 4.340 -0.001 0.000 0.276 57 L C 0.747 177.632 176.870 0.025 0.000 1.014 57 L CA -0.136 54.727 54.840 0.037 0.000 0.815 57 L CB 0.657 42.733 42.059 0.029 0.000 1.268 57 L HN 0.721 nan 8.230 nan 0.000 0.428 65 c N 0.134 118.714 118.600 -0.035 0.000 3.306 65 c HA 0.841 5.410 4.570 -0.001 0.000 0.335 65 c C 0.146 174.198 174.090 -0.064 0.000 1.382 65 c CA 0.497 56.793 56.329 -0.055 0.000 1.254 65 c CB 1.602 44.070 42.510 -0.069 0.000 1.555 65 c HN 0.907 nan 8.230 nan 0.000 0.463 66 T N 2.797 117.300 114.554 -0.085 0.000 2.751 66 T HA 0.490 4.839 4.350 -0.001 0.000 0.290 66 T C -0.376 174.244 174.700 -0.134 0.000 0.919 66 T CA 0.053 62.097 62.100 -0.093 0.000 1.136 66 T CB -0.427 68.383 68.868 -0.097 0.000 0.875 66 T HN 0.660 nan 8.240 nan 0.000 0.532 67 V N 6.153 125.977 119.914 -0.150 0.000 2.481 67 V HA 0.511 4.630 4.120 -0.001 0.000 0.286 67 V C 0.387 176.218 176.094 -0.439 0.000 1.042 67 V CA -0.689 61.448 62.300 -0.273 0.000 0.928 67 V CB 1.466 33.133 31.823 -0.260 0.000 0.986 67 V HN 0.896 nan 8.190 nan 0.000 0.462 68 E N 2.310 122.215 120.200 -0.492 0.000 2.370 68 E HA 0.682 5.031 4.350 -0.001 0.000 0.259 68 E C -1.896 174.279 176.600 -0.708 0.000 0.947 68 E CA -0.802 55.294 56.400 -0.507 0.000 0.809 68 E CB 2.428 32.001 29.700 -0.211 0.000 1.300 68 E HN 0.623 nan 8.360 nan 0.000 0.419 69 Y N 0.251 120.510 120.300 -0.069 0.000 2.396 69 Y HA 0.213 4.763 4.550 -0.001 0.000 0.332 69 Y C -0.633 175.118 175.900 -0.249 0.000 1.034 69 Y CA -0.801 57.172 58.100 -0.213 0.000 1.057 69 Y CB 1.769 40.007 38.460 -0.369 0.000 1.220 69 Y HN 0.402 nan 8.280 nan 0.000 0.440 70 E N 3.983 124.062 120.200 -0.203 0.000 2.109 70 E HA 0.501 4.850 4.350 -0.001 0.000 0.278 70 E C -1.746 174.661 176.600 -0.321 0.000 0.954 70 E CA -0.852 55.394 56.400 -0.257 0.000 0.779 70 E CB 0.969 30.512 29.700 -0.262 0.000 1.093 70 E HN 0.588 nan 8.360 nan 0.000 0.401 71 L N 4.541 125.652 121.223 -0.187 0.000 2.329 71 L HA 0.515 4.854 4.340 -0.001 0.000 0.279 71 L C -1.334 175.523 176.870 -0.021 0.000 1.014 71 L CA -0.370 54.404 54.840 -0.110 0.000 0.814 71 L CB 1.302 43.344 42.059 -0.028 0.000 1.257 71 L HN 0.441 nan 8.230 nan 0.000 0.424 72 K N 5.498 125.880 120.400 -0.029 0.000 2.378 72 K HA 0.559 4.879 4.320 -0.001 0.000 0.252 72 K C -1.747 175.081 176.600 0.379 0.000 0.931 72 K CA -0.582 55.675 56.287 -0.050 0.000 0.794 72 K CB 2.401 34.590 32.500 -0.519 0.000 1.181 72 K HN 0.709 nan 8.250 nan 0.000 0.425 73 Y N -0.734 119.938 120.300 0.620 0.000 2.670 73 Y HA 0.684 5.234 4.550 -0.001 0.000 0.334 73 Y C -0.970 175.167 175.900 0.395 0.000 1.185 73 Y CA -1.377 57.090 58.100 0.613 0.000 1.053 73 Y CB 1.732 40.493 38.460 0.502 0.000 1.298 73 Y HN 0.697 nan 8.280 nan 0.000 0.459 74 R N 0.713 121.478 120.500 0.443 0.000 3.033 74 R HA 0.334 4.673 4.340 -0.001 0.000 0.284 74 R C -2.379 173.997 176.300 0.127 0.000 0.997 74 R CA -0.925 55.275 56.100 0.167 0.000 0.851 74 R CB 0.621 30.698 30.300 -0.371 0.000 1.297 74 R HN 0.873 nan 8.270 nan 0.000 0.518 75 N N 0.966 119.747 118.700 0.135 0.000 2.488 75 N HA 0.276 5.015 4.740 -0.001 0.000 0.274 75 N C -0.206 175.268 175.510 -0.059 0.000 1.111 75 N CA -0.528 52.571 53.050 0.081 0.000 0.974 75 N CB 0.913 39.474 38.487 0.122 0.000 1.089 75 N HN 0.296 nan 8.380 nan 0.000 0.465 76 I N 2.125 122.651 120.570 -0.073 0.000 2.752 76 I HA 0.002 4.171 4.170 -0.001 0.000 0.286 76 I C 1.432 177.485 176.117 -0.108 0.000 1.180 76 I CA 0.543 61.773 61.300 -0.117 0.000 1.404 76 I CB -0.205 37.734 38.000 -0.100 0.000 1.389 76 I HN 0.910 nan 8.210 nan 0.000 0.549 77 G N 3.808 112.533 108.800 -0.125 0.000 2.260 77 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.179 77 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.179 77 G C 0.283 175.127 174.900 -0.093 0.000 1.002 77 G CA -0.069 44.975 45.100 -0.094 0.000 0.677 77 G HN 0.592 nan 8.290 nan 0.000 0.486 78 S N 0.268 115.892 115.700 -0.127 0.000 2.489 78 S HA 0.520 4.989 4.470 -0.001 0.000 0.277 78 S C 1.286 175.785 174.600 -0.168 0.000 1.230 78 S CA 0.150 58.278 58.200 -0.120 0.000 1.053 78 S CB 1.246 64.372 63.200 -0.123 0.000 0.955 78 S HN 0.280 nan 8.310 nan 0.000 0.488 79 E N 2.007 122.145 120.200 -0.103 0.000 2.274 79 E HA 0.012 4.361 4.350 -0.001 0.000 0.194 79 E C 0.788 177.342 176.600 -0.077 0.000 0.996 79 E CA 0.692 57.042 56.400 -0.083 0.000 0.840 79 E CB 0.090 29.772 29.700 -0.030 0.000 0.772 79 E HN 0.727 nan 8.360 nan 0.000 0.491 80 T N -1.987 112.519 114.554 -0.081 0.000 2.767 80 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 80 T C -0.331 174.327 174.700 -0.071 0.000 0.973 80 T CA -0.910 61.179 62.100 -0.019 0.000 0.996 80 T CB 0.615 69.490 68.868 0.012 0.000 0.927 80 T HN 0.013 nan 8.240 nan 0.000 0.456 84 I N 0.183 120.692 120.570 -0.101 0.000 2.865 84 I HA 0.909 5.078 4.170 -0.001 0.000 0.302 84 I C -1.499 174.556 176.117 -0.102 0.000 1.140 84 I CA -1.205 60.020 61.300 -0.124 0.000 1.021 84 I CB 1.794 39.602 38.000 -0.321 0.000 1.233 84 I HN 0.611 nan 8.210 nan 0.000 0.427 85 I N 2.816 123.344 120.570 -0.070 0.000 2.509 85 I HA 0.693 4.862 4.170 -0.001 0.000 0.293 85 I C -0.289 175.827 176.117 -0.001 0.000 1.020 85 I CA -0.413 60.864 61.300 -0.038 0.000 1.088 85 I CB 2.214 40.197 38.000 -0.028 0.000 1.267 85 I HN 0.775 nan 8.210 nan 0.000 0.430 86 T N 3.441 118.035 114.554 0.067 0.000 2.916 86 T HA 0.300 4.649 4.350 -0.001 0.000 0.305 86 T C 0.326 175.142 174.700 0.192 0.000 1.119 86 T CA -0.737 61.445 62.100 0.137 0.000 1.008 86 T CB 1.479 70.480 68.868 0.221 0.000 1.129 86 T HN 0.806 nan 8.240 nan 0.000 0.480 87 K N 2.193 122.672 120.400 0.131 0.000 2.426 87 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 87 K C 0.471 177.216 176.600 0.241 0.000 1.028 87 K CA -0.085 56.278 56.287 0.127 0.000 1.047 87 K CB 0.063 32.583 32.500 0.033 0.000 0.821 87 K HN 0.254 nan 8.250 nan 0.000 0.513 88 N N 1.340 120.158 118.700 0.196 0.000 2.347 88 N HA 0.109 4.848 4.740 -0.001 0.000 0.253 88 N C 0.386 175.888 175.510 -0.013 0.000 1.274 88 N CA -0.217 52.830 53.050 -0.006 0.000 0.941 88 N CB 0.579 38.901 38.487 -0.276 0.000 1.200 88 N HN 0.069 nan 8.380 nan 0.000 0.514 89 L N 0.382 121.300 121.223 -0.509 0.000 2.872 89 L HA 0.226 4.565 4.340 -0.001 0.000 0.245 89 L C -0.515 175.326 176.870 -1.715 0.000 1.211 89 L CA -0.150 53.991 54.840 -1.166 0.000 1.013 89 L CB -0.821 40.870 42.059 -0.615 0.000 1.326 89 L HN 0.700 nan 8.230 nan 0.000 0.525 90 H N -3.665 114.639 119.070 -1.276 0.000 2.969 90 H HA 0.501 5.056 4.556 -0.001 0.000 0.304 90 H C -1.849 173.481 175.328 0.004 0.000 1.400 90 H CA -1.081 54.523 56.048 -0.740 0.000 1.182 90 H CB 0.928 30.410 29.762 -0.466 0.000 1.865 90 H HN -0.044 nan 8.280 nan 0.000 0.512 91 Y N 0.161 120.585 120.300 0.205 0.000 2.670 91 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 91 Y C -1.739 174.241 175.900 0.133 0.000 1.185 91 Y CA -0.992 57.246 58.100 0.230 0.000 1.053 91 Y CB 2.069 40.733 38.460 0.340 0.000 1.298 91 Y HN 0.843 nan 8.280 nan 0.000 0.459 92 K N 2.467 122.533 120.400 -0.556 0.000 2.498 92 K HA 0.485 4.804 4.320 -0.001 0.000 0.254 92 K C -2.100 174.220 176.600 -0.467 0.000 0.933 92 K CA -0.950 55.099 56.287 -0.398 0.000 0.806 92 K CB 2.501 34.820 32.500 -0.302 0.000 1.301 92 K HN 0.568 nan 8.250 nan 0.000 0.432 93 D N -0.427 119.777 120.400 -0.326 0.000 2.692 93 D HA 0.350 4.990 4.640 -0.001 0.000 0.290 93 D C -1.189 174.978 176.300 -0.222 0.000 1.281 93 D CA -0.317 53.543 54.000 -0.234 0.000 0.804 93 D CB 1.885 42.481 40.800 -0.340 0.000 1.331 93 D HN 0.572 nan 8.370 nan 0.000 0.432 94 G N 0.265 108.977 108.800 -0.147 0.000 2.356 94 G HA2 0.585 4.544 3.960 -0.001 0.000 0.298 94 G HA3 0.585 4.544 3.960 -0.001 0.000 0.298 94 G C -0.988 173.690 174.900 -0.370 0.000 1.145 94 G CA -0.120 45.033 45.100 0.089 0.000 0.850 94 G HN 0.177 nan 8.290 nan 0.000 0.487 95 F N -0.171 119.881 119.950 0.171 0.000 2.620 95 F HA 0.353 4.879 4.527 -0.001 0.000 0.320 95 F C -0.162 175.687 175.800 0.082 0.000 1.069 95 F CA -1.097 56.961 58.000 0.097 0.000 0.953 95 F CB 2.296 41.307 39.000 0.019 0.000 1.322 95 F HN 0.304 nan 8.300 nan 0.000 0.479 96 D N 1.821 122.371 120.400 0.249 0.000 2.339 96 D HA 0.220 4.859 4.640 -0.001 0.000 0.241 96 D C 0.330 176.635 176.300 0.008 0.000 1.183 96 D CA 0.127 54.193 54.000 0.111 0.000 0.859 96 D CB 0.887 41.739 40.800 0.088 0.000 1.067 96 D HN 0.512 nan 8.370 nan 0.000 0.484 97 L N 3.123 124.236 121.223 -0.185 0.000 2.612 97 L HA 0.096 4.435 4.340 -0.001 0.000 0.230 97 L C 1.066 177.762 176.870 -0.290 0.000 1.140 97 L CA -0.172 54.422 54.840 -0.410 0.000 0.896 97 L CB -0.390 41.068 42.059 -1.001 0.000 1.065 97 L HN 0.258 nan 8.230 nan 0.000 0.447 101 I N 0.573 121.173 120.570 0.050 0.000 2.545 101 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 101 I C -0.261 175.868 176.117 0.020 0.000 1.040 101 I CA -0.812 60.464 61.300 -0.039 0.000 1.068 101 I CB 2.216 40.053 38.000 -0.272 0.000 1.251 101 I HN 0.734 nan 8.210 nan 0.000 0.424 102 E N 5.040 125.261 120.200 0.035 0.000 2.256 102 E HA 0.940 5.290 4.350 -0.001 0.000 0.267 102 E C -1.345 175.436 176.600 0.302 0.000 0.892 102 E CA -1.274 55.207 56.400 0.136 0.000 0.775 102 E CB 2.489 32.272 29.700 0.138 0.000 1.207 102 E HN 0.595 nan 8.360 nan 0.000 0.420 103 A N 2.608 125.659 122.820 0.384 0.000 2.455 103 A HA 0.590 4.909 4.320 -0.001 0.000 0.300 103 A C -1.211 176.716 177.584 0.571 0.000 1.040 103 A CA -1.027 51.356 52.037 0.578 0.000 0.697 103 A CB 1.421 20.745 19.000 0.541 0.000 1.265 103 A HN 0.686 nan 8.150 nan 0.000 0.407 104 K N 1.759 122.322 120.400 0.272 0.000 2.385 104 K HA 0.883 5.202 4.320 -0.001 0.000 0.248 104 K C -1.478 175.045 176.600 -0.128 0.000 0.955 104 K CA -0.607 55.682 56.287 0.003 0.000 0.816 104 K CB 2.477 34.692 32.500 -0.474 0.000 1.250 104 K HN 0.761 nan 8.250 nan 0.000 0.434 105 I N 1.451 121.941 120.570 -0.132 0.000 2.775 105 I HA 0.357 4.526 4.170 -0.001 0.000 0.295 105 I C -1.568 174.400 176.117 -0.248 0.000 1.287 105 I CA -0.536 60.575 61.300 -0.315 0.000 1.029 105 I CB 2.261 39.617 38.000 -1.072 0.000 1.282 105 I HN 0.987 nan 8.210 nan 0.000 0.426 106 H N 2.676 121.519 119.070 -0.378 0.000 2.895 106 H HA 0.524 5.079 4.556 -0.001 0.000 0.373 106 H C -1.393 173.744 175.328 -0.318 0.000 1.174 106 H CA -0.895 54.852 56.048 -0.502 0.000 1.144 106 H CB 1.592 30.768 29.762 -0.976 0.000 1.793 106 H HN 0.427 nan 8.280 nan 0.000 0.551 107 T N 2.201 116.753 114.554 -0.003 0.000 2.899 107 T HA 0.335 4.684 4.350 -0.001 0.000 0.295 107 T C -0.041 174.603 174.700 -0.094 0.000 1.033 107 T CA -0.461 61.646 62.100 0.011 0.000 1.084 107 T CB 0.797 69.676 68.868 0.018 0.000 0.979 107 T HN 0.314 nan 8.240 nan 0.000 0.532 108 L N 2.314 123.436 121.223 -0.168 0.000 2.410 108 L HA 0.612 4.952 4.340 -0.001 0.000 0.270 108 L C -1.554 175.201 176.870 -0.192 0.000 0.983 108 L CA -0.696 54.041 54.840 -0.171 0.000 0.822 108 L CB 1.917 43.896 42.059 -0.134 0.000 1.285 108 L HN 0.449 nan 8.230 nan 0.000 0.409 109 L N 6.575 127.706 121.223 -0.153 0.000 2.349 109 L HA 0.665 5.005 4.340 -0.001 0.000 0.278 109 L C -2.253 174.548 176.870 -0.114 0.000 0.996 109 L CA -1.723 53.037 54.840 -0.134 0.000 0.825 109 L CB 1.700 43.697 42.059 -0.102 0.000 1.243 109 L HN 0.374 nan 8.230 nan 0.000 0.412 110 P HA -0.005 nan 4.420 nan 0.000 0.270 110 P C 0.491 177.712 177.300 -0.131 0.000 1.223 110 P CA -0.164 62.812 63.100 -0.207 0.000 0.785 110 P CB 0.283 31.789 31.700 -0.323 0.000 0.923 111 W N 0.851 122.119 121.300 -0.054 0.000 2.699 111 W HA -0.063 4.596 4.660 -0.001 0.000 0.249 111 W C 0.562 177.058 176.519 -0.039 0.000 1.280 111 W CA 0.272 57.589 57.345 -0.047 0.000 1.345 111 W CB -1.104 28.331 29.460 -0.042 0.000 1.128 111 W HN 0.304 nan 8.180 nan 0.000 0.642 112 Q N 1.139 120.682 119.800 -0.428 0.000 2.083 112 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 112 Q C 2.535 178.476 176.000 -0.098 0.000 0.969 112 Q CA 2.667 58.283 55.803 -0.312 0.000 0.838 112 Q CB -0.942 27.470 28.738 -0.543 0.000 0.900 112 Q HN 0.196 nan 8.270 nan 0.000 0.436 113 c N 0.174 118.701 118.600 -0.122 0.000 2.393 113 c HA -0.193 4.376 4.570 -0.001 0.000 0.276 113 c C 2.684 176.768 174.090 -0.010 0.000 1.215 113 c CA 1.663 57.953 56.329 -0.065 0.000 1.743 113 c CB -1.178 41.283 42.510 -0.081 0.000 2.044 113 c HN 0.620 nan 8.230 nan 0.000 0.464 114 T N 0.331 114.898 114.554 0.021 0.000 2.720 114 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 114 T C 1.218 175.959 174.700 0.068 0.000 1.037 114 T CA 1.638 63.766 62.100 0.047 0.000 1.144 114 T CB -0.337 68.573 68.868 0.070 0.000 0.864 114 T HN 0.569 nan 8.240 nan 0.000 0.444 115 N N 0.241 119.016 118.700 0.124 0.000 2.946 115 N HA -0.136 4.603 4.740 -0.001 0.000 0.228 115 N C 0.450 176.030 175.510 0.118 0.000 0.873 115 N CA 1.446 54.579 53.050 0.139 0.000 1.029 115 N CB -1.414 37.120 38.487 0.077 0.000 1.047 115 N HN 0.635 nan 8.380 nan 0.000 0.612 116 G N -1.194 107.667 108.800 0.101 0.000 3.135 116 G HA2 0.637 4.596 3.960 -0.001 0.000 0.159 116 G HA3 0.637 4.596 3.960 -0.001 0.000 0.159 116 G C -0.071 174.878 174.900 0.082 0.000 1.244 116 G CA 0.317 45.448 45.100 0.052 0.000 0.965 116 G HN 0.139 nan 8.290 nan 0.000 0.599 117 S N -0.636 115.082 115.700 0.029 0.000 2.612 117 S HA 0.155 4.624 4.470 -0.001 0.000 0.253 117 S C 0.298 174.950 174.600 0.087 0.000 1.346 117 S CA -0.139 58.081 58.200 0.033 0.000 0.976 117 S CB 0.751 63.943 63.200 -0.013 0.000 0.949 117 S HN 0.537 nan 8.310 nan 0.000 0.584 118 E N 0.993 121.243 120.200 0.082 0.000 2.105 118 E HA 0.318 4.667 4.350 -0.001 0.000 0.285 118 E C -0.984 175.602 176.600 -0.024 0.000 1.055 118 E CA -0.323 56.113 56.400 0.061 0.000 0.843 118 E CB 0.655 30.400 29.700 0.075 0.000 1.067 118 E HN 0.285 nan 8.360 nan 0.000 0.398 119 V N 5.068 124.954 119.914 -0.046 0.000 2.539 119 V HA 0.346 4.465 4.120 -0.001 0.000 0.292 119 V C -0.808 175.198 176.094 -0.146 0.000 1.045 119 V CA -0.125 62.121 62.300 -0.090 0.000 0.945 119 V CB 1.526 33.308 31.823 -0.070 0.000 0.993 119 V HN 0.833 nan 8.190 nan 0.000 0.464 120 Q N 4.159 123.834 119.800 -0.207 0.000 2.345 120 Q HA 0.624 4.963 4.340 -0.001 0.000 0.275 120 Q C -0.695 175.106 176.000 -0.331 0.000 1.063 120 Q CA -0.611 55.001 55.803 -0.318 0.000 0.819 120 Q CB 1.906 30.342 28.738 -0.504 0.000 1.356 120 Q HN 0.783 nan 8.270 nan 0.000 0.418 121 S N 1.820 117.329 115.700 -0.318 0.000 2.632 121 S HA 0.459 4.928 4.470 -0.001 0.000 0.267 121 S C 0.098 174.501 174.600 -0.328 0.000 1.193 121 S CA -0.397 57.654 58.200 -0.249 0.000 1.003 121 S CB 0.965 64.075 63.200 -0.149 0.000 1.073 121 S HN 0.621 nan 8.310 nan 0.000 0.553 122 S N -0.003 115.574 115.700 -0.204 0.000 2.601 122 S HA 0.274 4.743 4.470 -0.001 0.000 0.271 122 S C -0.623 173.893 174.600 -0.141 0.000 1.305 122 S CA -0.493 57.601 58.200 -0.178 0.000 1.022 122 S CB -0.064 63.103 63.200 -0.055 0.000 0.940 122 S HN 0.633 nan 8.310 nan 0.000 0.525 123 W N 1.481 122.777 121.300 -0.006 0.000 2.251 123 W HA 0.434 5.093 4.660 -0.001 0.000 0.327 123 W C 0.414 176.907 176.519 -0.043 0.000 1.361 123 W CA -0.395 56.930 57.345 -0.032 0.000 1.234 123 W CB 0.307 29.739 29.460 -0.047 0.000 1.212 123 W HN 0.644 nan 8.180 nan 0.000 0.557 124 A N 3.772 126.692 122.820 0.167 0.000 2.276 124 A HA 0.550 4.870 4.320 -0.001 0.000 0.316 124 A C -0.557 177.186 177.584 0.264 0.000 1.229 124 A CA -0.644 51.477 52.037 0.141 0.000 0.851 124 A CB 0.587 19.614 19.000 0.045 0.000 1.165 124 A HN 0.692 nan 8.150 nan 0.000 0.513 125 E N 0.459 120.849 120.200 0.316 0.000 2.244 125 E HA 0.677 5.026 4.350 -0.001 0.000 0.266 125 E C -0.799 175.990 176.600 0.314 0.000 0.914 125 E CA -0.636 55.985 56.400 0.368 0.000 0.794 125 E CB 2.359 32.190 29.700 0.218 0.000 1.210 125 E HN 0.578 nan 8.360 nan 0.000 0.414 126 T N 0.471 115.161 114.554 0.227 0.000 2.853 126 T HA 0.547 4.896 4.350 -0.001 0.000 0.311 126 T C -1.434 173.250 174.700 -0.028 0.000 1.307 126 T CA -0.492 61.586 62.100 -0.037 0.000 1.019 126 T CB 1.696 70.329 68.868 -0.391 0.000 1.264 126 T HN 0.606 nan 8.240 nan 0.000 0.497 127 T N 0.460 114.971 114.554 -0.072 0.000 2.883 127 T HA 0.756 5.105 4.350 -0.001 0.000 0.296 127 T C -1.721 172.917 174.700 -0.104 0.000 1.117 127 T CA -0.788 61.294 62.100 -0.031 0.000 1.006 127 T CB 1.793 70.707 68.868 0.075 0.000 1.191 127 T HN 0.698 nan 8.240 nan 0.000 0.508 128 Y N 0.902 121.074 120.300 -0.213 0.000 2.479 128 Y HA 0.631 5.180 4.550 -0.001 0.000 0.338 128 Y C -2.206 173.628 175.900 -0.111 0.000 1.055 128 Y CA -1.078 56.837 58.100 -0.308 0.000 1.023 128 Y CB 1.650 39.915 38.460 -0.325 0.000 1.287 128 Y HN 1.148 nan 8.280 nan 0.000 0.447 129 W N 5.523 126.244 121.300 -0.966 0.000 3.066 129 W HA 0.743 5.402 4.660 -0.001 0.000 0.330 129 W C -2.449 173.551 176.519 -0.865 0.000 1.253 129 W CA -1.789 55.110 57.345 -0.744 0.000 1.187 129 W CB 0.371 29.613 29.460 -0.363 0.000 1.434 129 W HN 0.520 nan 8.180 nan 0.000 0.572 130 I N 2.997 123.458 120.570 -0.182 0.000 2.365 130 I HA 0.134 4.304 4.170 -0.001 0.000 0.291 130 I C 1.018 177.191 176.117 0.093 0.000 1.004 130 I CA -0.646 60.571 61.300 -0.140 0.000 1.311 130 I CB 1.648 39.606 38.000 -0.071 0.000 1.401 130 I HN 0.579 nan 8.210 nan 0.000 0.491 131 S N 9.461 125.177 115.700 0.027 0.000 3.570 131 S HA 0.081 4.550 4.470 -0.001 0.000 0.259 131 S C -1.773 172.867 174.600 0.067 0.000 1.150 131 S CA -1.279 56.979 58.200 0.096 0.000 1.139 131 S CB -0.738 62.469 63.200 0.012 0.000 1.624 131 S HN 0.383 nan 8.310 nan 0.000 0.525 132 P HA -0.136 nan 4.420 nan 0.000 0.267 132 P C -0.157 177.150 177.300 0.012 0.000 1.158 132 P CA 0.599 63.707 63.100 0.013 0.000 0.756 132 P CB 0.441 32.120 31.700 -0.033 0.000 0.766 133 Q N 0.814 120.618 119.800 0.006 0.000 2.140 133 Q HA 0.356 4.695 4.340 -0.001 0.000 0.227 133 Q C 0.562 176.560 176.000 -0.004 0.000 0.798 133 Q CA 0.514 56.318 55.803 0.001 0.000 0.987 133 Q CB 0.834 29.571 28.738 -0.002 0.000 1.161 133 Q HN 0.734 nan 8.270 nan 0.000 0.480 134 G N -0.223 108.576 108.800 -0.003 0.000 2.793 134 G HA2 0.410 4.369 3.960 -0.001 0.000 0.248 134 G HA3 0.410 4.369 3.960 -0.001 0.000 0.248 134 G C -1.094 173.804 174.900 -0.003 0.000 1.198 134 G CA -0.401 44.698 45.100 -0.002 0.000 0.865 134 G HN 0.236 nan 8.290 nan 0.000 0.534 135 I N -0.995 119.577 120.570 0.003 0.000 2.677 135 I HA 0.536 4.705 4.170 -0.001 0.000 0.305 135 I C -1.920 174.202 176.117 0.008 0.000 0.988 135 I CA -2.449 58.852 61.300 0.002 0.000 1.260 135 I CB 2.356 40.359 38.000 0.005 0.000 1.410 135 I HN 0.165 nan 8.210 nan 0.000 0.523 136 P HA 0.109 nan 4.420 nan 0.000 0.258 136 P C 0.147 177.459 177.300 0.020 0.000 1.403 136 P CA 0.642 63.745 63.100 0.005 0.000 0.826 136 P CB 0.090 31.786 31.700 -0.007 0.000 1.414 137 E N -1.553 118.664 120.200 0.028 0.000 2.641 137 E HA 0.007 4.356 4.350 -0.001 0.000 0.224 137 E C 1.537 178.172 176.600 0.059 0.000 0.951 137 E CA 0.260 56.684 56.400 0.040 0.000 1.102 137 E CB 0.281 30.000 29.700 0.031 0.000 1.091 137 E HN 0.181 nan 8.360 nan 0.000 0.507 138 T N -1.797 112.794 114.554 0.061 0.000 3.051 138 T HA 0.144 4.494 4.350 -0.001 0.000 0.255 138 T C 0.960 175.735 174.700 0.124 0.000 1.085 138 T CA -0.205 61.952 62.100 0.095 0.000 1.109 138 T CB 0.020 68.929 68.868 0.068 0.000 0.921 138 T HN -0.186 nan 8.240 nan 0.000 0.488 139 K N 2.687 123.132 120.400 0.075 0.000 2.530 139 K HA 0.121 4.440 4.320 -0.001 0.000 0.280 139 K C 0.530 177.168 176.600 0.063 0.000 1.004 139 K CA 0.095 56.416 56.287 0.056 0.000 1.071 139 K CB 0.588 33.107 32.500 0.033 0.000 0.876 139 K HN 0.417 nan 8.250 nan 0.000 0.487 140 V N 1.143 121.060 119.914 0.005 0.000 2.881 140 V HA 0.138 4.257 4.120 -0.001 0.000 0.303 140 V C 0.117 176.236 176.094 0.041 0.000 1.070 140 V CA -0.454 61.798 62.300 -0.079 0.000 1.074 140 V CB 0.990 32.530 31.823 -0.471 0.000 1.012 140 V HN 0.653 nan 8.190 nan 0.000 0.482 141 Q N 0.614 120.469 119.800 0.092 0.000 2.359 141 Q HA 0.392 4.731 4.340 -0.001 0.000 0.275 141 Q C -0.393 175.698 176.000 0.151 0.000 1.082 141 Q CA -0.584 55.293 55.803 0.124 0.000 0.849 141 Q CB 1.507 30.304 28.738 0.097 0.000 1.377 141 Q HN 0.923 nan 8.270 nan 0.000 0.452 142 D N 0.085 120.562 120.400 0.128 0.000 3.079 142 D HA -0.173 4.466 4.640 -0.001 0.000 0.214 142 D C -0.005 176.351 176.300 0.093 0.000 1.145 142 D CA 0.766 54.827 54.000 0.101 0.000 0.958 142 D CB -0.603 40.246 40.800 0.082 0.000 1.117 142 D HN 0.528 nan 8.370 nan 0.000 0.416 143 M N 1.397 121.051 119.600 0.090 0.000 2.234 143 M HA -0.045 4.434 4.480 -0.001 0.000 0.409 143 M C -0.312 175.950 176.300 -0.063 0.000 1.378 143 M CA 0.931 56.203 55.300 -0.048 0.000 0.815 143 M CB 0.297 32.564 32.600 -0.555 0.000 1.971 143 M HN 0.034 nan 8.290 nan 0.000 0.506 144 D N 4.293 124.682 120.400 -0.020 0.000 2.964 144 D HA 0.519 5.158 4.640 -0.001 0.000 0.234 144 D C -1.882 174.397 176.300 -0.034 0.000 1.223 144 D CA -0.281 53.698 54.000 -0.035 0.000 0.889 144 D CB 1.312 42.106 40.800 -0.009 0.000 1.609 144 D HN 0.730 nan 8.370 nan 0.000 0.523 145 c N 2.349 120.871 118.600 -0.131 0.000 2.634 145 c HA 0.869 5.439 4.570 -0.001 0.000 0.313 145 c C -0.691 173.219 174.090 -0.301 0.000 1.198 145 c CA -0.566 55.656 56.329 -0.179 0.000 1.605 145 c CB 1.496 43.830 42.510 -0.294 0.000 2.196 145 c HN 0.449 nan 8.230 nan 0.000 0.486 146 V N 2.344 122.082 119.914 -0.294 0.000 2.808 146 V HA 0.347 4.467 4.120 -0.001 0.000 0.308 146 V C -1.508 174.327 176.094 -0.431 0.000 1.099 146 V CA -0.616 61.382 62.300 -0.502 0.000 0.920 146 V CB 1.923 33.260 31.823 -0.810 0.000 1.014 146 V HN 0.734 nan 8.190 nan 0.000 0.425 147 Y N 4.581 124.528 120.300 -0.588 0.000 2.595 147 Y HA 0.518 5.067 4.550 -0.001 0.000 0.336 147 Y C -0.481 175.213 175.900 -0.344 0.000 0.996 147 Y CA -1.887 55.958 58.100 -0.425 0.000 1.260 147 Y CB 0.251 38.393 38.460 -0.531 0.000 1.108 147 Y HN 0.588 nan 8.280 nan 0.000 0.509 148 Y N 4.566 124.893 120.300 0.045 0.000 2.537 148 Y HA 0.031 4.581 4.550 -0.001 0.000 0.339 148 Y C 1.358 177.213 175.900 -0.075 0.000 1.066 148 Y CA 0.385 58.493 58.100 0.014 0.000 1.357 148 Y CB 0.133 38.671 38.460 0.129 0.000 1.175 148 Y HN 0.698 nan 8.280 nan 0.000 0.525 149 N N 2.690 121.416 118.700 0.044 0.000 2.727 149 N HA -0.265 4.474 4.740 -0.001 0.000 0.249 149 N C -0.131 175.325 175.510 -0.090 0.000 1.048 149 N CA 0.885 53.953 53.050 0.031 0.000 0.714 149 N CB -0.973 37.572 38.487 0.098 0.000 0.959 149 N HN 0.860 nan 8.380 nan 0.000 0.544 150 W N -1.579 119.358 121.300 -0.604 0.000 5.692 150 W HA -0.326 4.334 4.660 -0.002 0.000 0.371 150 W C 1.043 176.892 176.519 -1.118 0.000 1.354 150 W CA 1.732 58.448 57.345 -1.049 0.000 0.955 150 W CB -1.680 27.469 29.460 -0.518 0.000 2.465 150 W HN 0.777 nan 8.180 nan 0.000 1.554 151 Q N -1.632 117.712 119.800 -0.760 0.000 2.536 151 Q HA 0.091 4.431 4.340 -0.001 0.000 0.212 151 Q C -0.245 175.558 176.000 -0.329 0.000 0.743 151 Q CA 0.408 55.924 55.803 -0.478 0.000 0.929 151 Q CB 0.318 28.726 28.738 -0.551 0.000 1.313 151 Q HN 0.122 nan 8.270 nan 0.000 0.524 152 Y N 0.876 121.284 120.300 0.179 0.000 2.350 152 Y HA 0.489 5.038 4.550 -0.001 0.000 0.338 152 Y C -0.859 175.307 175.900 0.444 0.000 0.961 152 Y CA -1.175 57.109 58.100 0.306 0.000 1.100 152 Y CB 1.909 40.498 38.460 0.216 0.000 1.179 152 Y HN 0.143 nan 8.280 nan 0.000 0.454 153 L N 4.889 126.432 121.223 0.534 0.000 2.322 153 L HA 0.718 5.057 4.340 -0.001 0.000 0.279 153 L C -1.398 175.790 176.870 0.530 0.000 1.036 153 L CA -0.575 54.486 54.840 0.367 0.000 0.807 153 L CB 1.059 43.000 42.059 -0.196 0.000 1.226 153 L HN 0.603 nan 8.230 nan 0.000 0.433 154 L N 4.485 125.979 121.223 0.450 0.000 2.493 154 L HA 0.488 4.827 4.340 -0.001 0.000 0.265 154 L C -1.314 175.746 176.870 0.318 0.000 0.954 154 L CA -0.466 54.602 54.840 0.380 0.000 0.844 154 L CB 2.096 44.392 42.059 0.394 0.000 1.302 154 L HN 0.590 nan 8.230 nan 0.000 0.405 155 c N 0.955 119.728 118.600 0.289 0.000 2.561 155 c HA 0.832 5.401 4.570 -0.001 0.000 0.319 155 c C 0.020 174.185 174.090 0.125 0.000 1.198 155 c CA -0.341 56.149 56.329 0.268 0.000 1.665 155 c CB 2.073 44.864 42.510 0.468 0.000 2.258 155 c HN 0.830 nan 8.230 nan 0.000 0.493 156 S N 1.200 116.967 115.700 0.113 0.000 2.547 156 S HA 0.826 5.295 4.470 -0.001 0.000 0.281 156 S C -1.348 173.317 174.600 0.108 0.000 1.118 156 S CA -0.538 57.639 58.200 -0.039 0.000 0.947 156 S CB 1.243 64.421 63.200 -0.036 0.000 1.053 156 S HN 0.828 nan 8.310 nan 0.000 0.482 157 W N 1.292 122.565 121.300 -0.045 0.000 3.025 157 W HA 0.778 5.437 4.660 -0.001 0.000 0.343 157 W C -1.994 174.476 176.519 -0.081 0.000 1.246 157 W CA -0.991 56.311 57.345 -0.072 0.000 1.178 157 W CB 0.410 29.811 29.460 -0.099 0.000 1.463 157 W HN 0.442 nan 8.180 nan 0.000 0.578 158 K N 1.120 121.672 120.400 0.254 0.000 2.340 158 K HA 0.637 4.956 4.320 -0.001 0.000 0.244 158 K C -2.525 174.171 176.600 0.160 0.000 0.973 158 K CA -1.696 54.673 56.287 0.137 0.000 0.828 158 K CB 2.298 34.846 32.500 0.080 0.000 1.226 158 K HN 0.072 nan 8.250 nan 0.000 0.437 159 P HA 0.390 nan 4.420 nan 0.000 0.312 159 P C -0.612 176.776 177.300 0.146 0.000 1.308 159 P CA -0.506 62.665 63.100 0.119 0.000 0.743 159 P CB 0.694 32.558 31.700 0.275 0.000 1.364 166 D N 1.532 121.927 120.400 -0.008 0.000 2.280 166 D HA 0.696 5.336 4.640 -0.001 0.000 0.236 166 D C -0.447 175.825 176.300 -0.046 0.000 1.082 166 D CA 0.236 54.228 54.000 -0.014 0.000 0.834 166 D CB 1.639 42.434 40.800 -0.008 0.000 1.100 166 D HN 0.784 nan 8.370 nan 0.000 0.486 167 T N 1.759 116.269 114.554 -0.073 0.000 2.883 167 T HA 0.463 4.812 4.350 -0.001 0.000 0.296 167 T C -0.419 174.131 174.700 -0.250 0.000 1.117 167 T CA -0.826 61.167 62.100 -0.178 0.000 1.006 167 T CB 1.902 70.617 68.868 -0.256 0.000 1.191 167 T HN 0.082 nan 8.240 nan 0.000 0.508 168 N N -0.114 118.388 118.700 -0.330 0.000 2.272 168 N HA 0.614 5.353 4.740 -0.001 0.000 0.305 168 N C -1.784 173.467 175.510 -0.432 0.000 1.103 168 N CA -0.532 52.353 53.050 -0.275 0.000 0.791 168 N CB 1.211 39.625 38.487 -0.122 0.000 1.356 168 N HN 0.508 nan 8.380 nan 0.000 0.486 169 Y N 0.200 120.542 120.300 0.070 0.000 2.524 169 Y HA 0.504 5.053 4.550 -0.001 0.000 0.344 169 Y C -0.110 175.847 175.900 0.094 0.000 1.012 169 Y CA -0.890 57.272 58.100 0.102 0.000 1.068 169 Y CB 1.605 40.196 38.460 0.219 0.000 1.249 169 Y HN 0.356 nan 8.280 nan 0.000 0.468 170 N N 1.546 120.436 118.700 0.317 0.000 2.238 170 N HA 0.497 5.236 4.740 -0.001 0.000 0.302 170 N C -1.804 173.994 175.510 0.480 0.000 1.072 170 N CA -0.712 52.579 53.050 0.402 0.000 0.792 170 N CB 2.227 41.054 38.487 0.566 0.000 1.425 170 N HN 0.613 nan 8.380 nan 0.000 0.478 171 L N 2.082 123.608 121.223 0.505 0.000 2.307 171 L HA 0.646 4.985 4.340 -0.001 0.000 0.284 171 L C -1.476 175.507 176.870 0.190 0.000 1.023 171 L CA -0.533 54.545 54.840 0.397 0.000 0.810 171 L CB 0.415 42.721 42.059 0.412 0.000 1.231 171 L HN 0.377 nan 8.230 nan 0.000 0.423 172 F N 4.278 124.386 119.950 0.265 0.000 2.551 172 F HA 0.559 5.085 4.527 -0.001 0.000 0.316 172 F C -0.565 175.420 175.800 0.308 0.000 1.089 172 F CA -0.644 57.489 58.000 0.222 0.000 0.915 172 F CB 1.708 40.779 39.000 0.118 0.000 1.186 172 F HN 0.359 nan 8.300 nan 0.000 0.456 173 Y N -0.211 120.286 120.300 0.330 0.000 2.581 173 Y HA 0.767 5.316 4.550 -0.001 0.000 0.345 173 Y C -1.662 174.339 175.900 0.169 0.000 1.036 173 Y CA -2.246 55.945 58.100 0.153 0.000 1.042 173 Y CB 1.833 40.324 38.460 0.053 0.000 1.289 173 Y HN 0.740 nan 8.280 nan 0.000 0.471 174 W N 3.726 124.986 121.300 -0.067 0.000 3.213 174 W HA 0.658 5.317 4.660 -0.001 0.000 0.318 174 W C -2.469 174.034 176.519 -0.026 0.000 1.248 174 W CA -1.368 55.910 57.345 -0.113 0.000 1.187 174 W CB 1.798 31.212 29.460 -0.077 0.000 1.403 174 W HN 0.705 nan 8.180 nan 0.000 0.556 175 Y N 1.939 121.427 120.300 -1.353 0.000 2.521 175 Y HA 0.396 4.946 4.550 -0.001 0.000 0.332 175 Y C -0.408 174.307 175.900 -1.975 0.000 1.121 175 Y CA -1.660 55.593 58.100 -1.413 0.000 1.037 175 Y CB 0.534 38.706 38.460 -0.480 0.000 1.330 175 Y HN 0.663 nan 8.280 nan 0.000 0.452 176 E N 2.010 121.227 120.200 -1.638 0.000 2.653 176 E HA 0.329 4.679 4.350 -0.001 0.000 0.264 176 E C 0.915 177.135 176.600 -0.632 0.000 0.949 176 E CA 1.016 56.849 56.400 -0.944 0.000 0.953 176 E CB 0.275 29.755 29.700 -0.367 0.000 0.925 176 E HN 1.436 nan 8.360 nan 0.000 0.475 177 G N 3.205 111.730 108.800 -0.459 0.000 2.799 177 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.200 177 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.200 177 G C 0.160 174.834 174.900 -0.376 0.000 1.206 177 G CA -0.167 44.732 45.100 -0.334 0.000 0.827 177 G HN 0.487 nan 8.290 nan 0.000 0.511 178 L N 1.991 122.808 121.223 -0.677 0.000 2.490 178 L HA 0.243 4.583 4.340 -0.001 0.000 0.274 178 L C 1.634 178.405 176.870 -0.165 0.000 1.201 178 L CA 0.691 55.225 54.840 -0.511 0.000 0.869 178 L CB 1.000 42.609 42.059 -0.750 0.000 1.123 178 L HN 0.481 nan 8.230 nan 0.000 0.484 179 D N 1.553 121.873 120.400 -0.132 0.000 2.178 179 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 179 D C 0.510 176.983 176.300 0.288 0.000 0.974 179 D CA 1.314 55.365 54.000 0.085 0.000 0.841 179 D CB 0.382 41.272 40.800 0.149 0.000 0.953 179 D HN 0.661 nan 8.370 nan 0.000 0.478 180 H N -3.133 116.094 119.070 0.261 0.000 2.948 180 H HA 0.591 5.147 4.556 -0.001 0.000 0.315 180 H C -1.208 174.317 175.328 0.328 0.000 1.360 180 H CA -0.923 55.315 56.048 0.317 0.000 1.125 180 H CB 0.591 30.455 29.762 0.170 0.000 1.844 180 H HN -0.084 nan 8.280 nan 0.000 0.529 181 A N 1.430 124.498 122.820 0.414 0.000 2.425 181 A HA 0.499 4.819 4.320 -0.001 0.000 0.249 181 A C -0.082 177.635 177.584 0.221 0.000 1.084 181 A CA -0.474 51.744 52.037 0.302 0.000 0.781 181 A CB -0.088 19.082 19.000 0.284 0.000 1.019 181 A HN 0.470 nan 8.150 nan 0.000 0.490 182 L N 1.565 122.711 121.223 -0.128 0.000 2.334 182 L HA 0.476 4.815 4.340 -0.001 0.000 0.273 182 L C 0.396 177.032 176.870 -0.390 0.000 1.013 182 L CA -0.541 54.149 54.840 -0.250 0.000 0.816 182 L CB 1.654 43.441 42.059 -0.453 0.000 1.278 182 L HN 0.893 nan 8.230 nan 0.000 0.431 183 Q N 1.083 120.641 119.800 -0.403 0.000 2.227 183 Q HA 0.246 4.585 4.340 -0.001 0.000 0.245 183 Q C -0.567 175.267 176.000 -0.276 0.000 0.926 183 Q CA -0.656 54.692 55.803 -0.758 0.000 0.895 183 Q CB 1.971 30.078 28.738 -1.052 0.000 1.230 183 Q HN 0.776 nan 8.270 nan 0.000 0.450 184 c N 3.657 122.097 118.600 -0.267 0.000 2.657 184 c HA 0.175 4.744 4.570 -0.001 0.000 0.420 184 c C 1.599 175.384 174.090 -0.508 0.000 1.323 184 c CA 0.142 56.238 56.329 -0.388 0.000 1.894 184 c CB -0.547 41.513 42.510 -0.751 0.000 2.681 184 c HN 0.765 nan 8.230 nan 0.000 0.613 185 V N 1.918 121.640 119.914 -0.319 0.000 2.490 185 V HA 0.195 4.314 4.120 -0.001 0.000 0.238 185 V C 1.006 176.976 176.094 -0.208 0.000 1.056 185 V CA 1.351 63.543 62.300 -0.181 0.000 1.075 185 V CB -0.928 30.869 31.823 -0.043 0.000 0.746 185 V HN 0.841 nan 8.190 nan 0.000 0.479 186 D N 0.276 120.547 120.400 -0.214 0.000 2.483 186 D HA 0.223 4.862 4.640 -0.001 0.000 0.220 186 D C -0.349 175.829 176.300 -0.203 0.000 1.173 186 D CA -0.344 53.572 54.000 -0.140 0.000 0.964 186 D CB -0.627 40.120 40.800 -0.087 0.000 1.046 186 D HN 0.400 nan 8.370 nan 0.000 0.517 187 Y N 1.842 122.116 120.300 -0.042 0.000 2.258 187 Y HA 0.279 4.828 4.550 -0.001 0.000 0.345 187 Y C 0.950 176.802 175.900 -0.080 0.000 1.303 187 Y CA -0.202 57.867 58.100 -0.051 0.000 1.537 187 Y CB 0.686 39.145 38.460 -0.003 0.000 1.383 187 Y HN 0.233 nan 8.280 nan 0.000 0.606 188 I N 2.223 122.850 120.570 0.095 0.000 2.464 188 I HA 0.234 4.403 4.170 -0.001 0.000 0.277 188 I C -0.570 175.516 176.117 -0.052 0.000 1.040 188 I CA -0.680 60.602 61.300 -0.030 0.000 1.153 188 I CB 0.640 38.568 38.000 -0.119 0.000 1.274 188 I HN 0.442 nan 8.210 nan 0.000 0.469 189 K N 4.375 124.766 120.400 -0.016 0.000 2.107 189 K HA 0.808 5.128 4.320 -0.001 0.000 0.251 189 K C -0.233 176.339 176.600 -0.046 0.000 1.012 189 K CA -0.483 55.788 56.287 -0.027 0.000 0.920 189 K CB 1.477 33.975 32.500 -0.004 0.000 1.033 189 K HN 0.661 nan 8.250 nan 0.000 0.478 190 A N 1.670 124.468 122.820 -0.036 0.000 2.547 190 A HA 0.302 4.621 4.320 -0.001 0.000 0.298 190 A C -1.276 176.303 177.584 -0.009 0.000 1.062 190 A CA -0.790 51.228 52.037 -0.032 0.000 0.748 190 A CB 0.752 19.719 19.000 -0.056 0.000 1.288 190 A HN 0.785 nan 8.150 nan 0.000 0.396 191 D N 1.247 121.644 120.400 -0.004 0.000 2.751 191 D HA -0.156 4.483 4.640 -0.001 0.000 0.233 191 D C 1.062 177.369 176.300 0.011 0.000 1.149 191 D CA 3.042 57.047 54.000 0.007 0.000 0.682 191 D CB -1.277 39.532 40.800 0.016 0.000 1.068 191 D HN 2.304 nan 8.370 nan 0.000 0.429 192 G N 0.420 109.223 108.800 0.005 0.000 2.366 192 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.299 192 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.299 192 G C -0.007 174.901 174.900 0.013 0.000 1.020 192 G CA 0.994 46.097 45.100 0.005 0.000 1.026 192 G HN 0.672 nan 8.290 nan 0.000 0.512 193 Q N -0.720 119.092 119.800 0.021 0.000 2.284 193 Q HA 0.354 4.694 4.340 -0.001 0.000 0.269 193 Q C -0.701 175.331 176.000 0.053 0.000 1.026 193 Q CA -1.020 54.820 55.803 0.061 0.000 0.831 193 Q CB 0.911 29.717 28.738 0.113 0.000 1.322 193 Q HN 0.212 nan 8.270 nan 0.000 0.419 194 N N 3.281 122.028 118.700 0.078 0.000 2.452 194 N HA 0.134 4.873 4.740 -0.001 0.000 0.266 194 N C 0.166 175.679 175.510 0.005 0.000 1.209 194 N CA 0.351 53.423 53.050 0.037 0.000 0.929 194 N CB 0.505 38.953 38.487 -0.066 0.000 1.063 194 N HN 0.591 nan 8.380 nan 0.000 0.472 195 I N -1.879 118.451 120.570 -0.399 0.000 4.442 195 I HA 0.540 4.709 4.170 -0.001 0.000 0.331 195 I C 0.682 175.877 176.117 -1.537 0.000 1.364 195 I CA -0.430 60.213 61.300 -1.095 0.000 1.207 195 I CB 0.500 38.148 38.000 -0.588 0.000 1.298 195 I HN 0.331 nan 8.210 nan 0.000 0.463 196 G N -0.588 107.630 108.800 -0.971 0.000 2.687 196 G HA2 0.615 4.574 3.960 -0.001 0.000 0.291 196 G HA3 0.615 4.574 3.960 -0.001 0.000 0.291 196 G C -1.923 172.857 174.900 -0.199 0.000 1.420 196 G CA -0.442 44.283 45.100 -0.624 0.000 0.796 196 G HN 0.228 nan 8.290 nan 0.000 0.485 197 c N -0.241 118.286 118.600 -0.123 0.000 2.891 197 c HA 0.806 5.375 4.570 -0.001 0.000 0.342 197 c C -0.829 173.073 174.090 -0.313 0.000 1.126 197 c CA -0.871 55.305 56.329 -0.255 0.000 1.322 197 c CB 0.939 43.208 42.510 -0.402 0.000 1.763 197 c HN 0.822 nan 8.230 nan 0.000 0.491 198 R N 3.700 124.021 120.500 -0.298 0.000 2.288 198 R HA 0.587 4.926 4.340 -0.001 0.000 0.326 198 R C -1.046 175.157 176.300 -0.162 0.000 0.959 198 R CA -0.196 55.824 56.100 -0.135 0.000 0.834 198 R CB 0.864 31.121 30.300 -0.071 0.000 1.157 198 R HN 0.608 nan 8.270 nan 0.000 0.470 199 F N 3.212 123.178 119.950 0.026 0.000 2.406 199 F HA 0.276 4.802 4.527 -0.001 0.000 0.327 199 F C -1.186 174.665 175.800 0.085 0.000 1.153 199 F CA -1.632 56.363 58.000 -0.008 0.000 1.218 199 F CB 0.075 38.996 39.000 -0.132 0.000 1.215 199 F HN 0.330 nan 8.300 nan 0.000 0.570 200 P HA -0.064 nan 4.420 nan 0.000 0.285 200 P C -1.231 176.265 177.300 0.327 0.000 1.282 200 P CA -0.290 62.984 63.100 0.289 0.000 0.778 200 P CB 0.183 32.058 31.700 0.291 0.000 1.222 201 Y N 0.652 121.074 120.300 0.202 0.000 2.496 201 Y HA 0.181 4.730 4.550 -0.001 0.000 0.334 201 Y C -0.469 175.531 175.900 0.166 0.000 1.080 201 Y CA -0.504 57.698 58.100 0.169 0.000 1.355 201 Y CB 0.015 38.553 38.460 0.130 0.000 1.193 201 Y HN -0.009 nan 8.280 nan 0.000 0.523 202 L N 7.396 128.373 121.223 -0.410 0.000 2.282 202 L HA 0.242 4.581 4.340 -0.001 0.000 0.287 202 L C 0.114 176.582 176.870 -0.669 0.000 1.075 202 L CA -0.114 54.502 54.840 -0.374 0.000 0.839 202 L CB 0.216 42.027 42.059 -0.413 0.000 1.219 202 L HN 0.737 nan 8.230 nan 0.000 0.434 203 E N 3.024 122.975 120.200 -0.415 0.000 2.313 203 E HA 0.391 4.740 4.350 -0.001 0.000 0.276 203 E C 0.441 177.026 176.600 -0.024 0.000 1.031 203 E CA -0.065 56.203 56.400 -0.220 0.000 0.857 203 E CB 0.825 30.621 29.700 0.159 0.000 1.040 203 E HN 0.683 nan 8.360 nan 0.000 0.408 204 A N 3.365 126.179 122.820 -0.010 0.000 2.466 204 A HA -0.204 4.115 4.320 -0.001 0.000 0.295 204 A C 0.726 178.302 177.584 -0.013 0.000 1.465 204 A CA 1.201 53.258 52.037 0.033 0.000 0.744 204 A CB -2.225 16.819 19.000 0.073 0.000 1.098 204 A HN 0.703 nan 8.150 nan 0.000 0.402 205 S N -1.200 114.379 115.700 -0.202 0.000 2.604 205 S HA 0.299 4.768 4.470 -0.001 0.000 0.235 205 S C 0.246 174.589 174.600 -0.428 0.000 1.043 205 S CA 0.552 58.391 58.200 -0.602 0.000 0.997 205 S CB 0.220 62.809 63.200 -1.019 0.000 0.956 205 S HN 0.931 nan 8.310 nan 0.000 0.535 206 D N 0.392 120.697 120.400 -0.159 0.000 2.432 206 D HA 0.245 4.884 4.640 -0.001 0.000 0.258 206 D C -0.305 176.007 176.300 0.020 0.000 1.146 206 D CA -0.701 53.220 54.000 -0.131 0.000 1.015 206 D CB -0.332 40.513 40.800 0.074 0.000 1.107 206 D HN 0.192 nan 8.370 nan 0.000 0.529 207 Y N -1.332 118.956 120.300 -0.020 0.000 3.305 207 Y HA -0.284 4.265 4.550 -0.001 0.000 0.212 207 Y C 0.050 175.936 175.900 -0.023 0.000 1.248 207 Y CA 1.240 59.337 58.100 -0.006 0.000 1.359 207 Y CB -1.895 36.582 38.460 0.028 0.000 1.407 207 Y HN 0.654 nan 8.280 nan 0.000 0.572 208 K N -2.151 118.250 120.400 0.001 0.000 2.610 208 K HA 0.458 4.777 4.320 -0.001 0.000 0.278 208 K C -1.620 174.937 176.600 -0.070 0.000 0.964 208 K CA -1.264 55.018 56.287 -0.008 0.000 0.859 208 K CB 1.281 33.783 32.500 0.002 0.000 1.434 208 K HN -0.206 nan 8.250 nan 0.000 0.410 209 D N 1.223 121.574 120.400 -0.082 0.000 2.458 209 D HA 0.120 4.759 4.640 -0.001 0.000 0.243 209 D C -1.186 174.922 176.300 -0.319 0.000 1.146 209 D CA 0.519 54.375 54.000 -0.241 0.000 0.877 209 D CB 0.224 40.835 40.800 -0.315 0.000 1.176 209 D HN 0.348 nan 8.370 nan 0.000 0.461 210 F N 3.208 122.801 119.950 -0.596 0.000 2.449 210 F HA 0.322 4.848 4.527 -0.001 0.000 0.342 210 F C -1.116 174.316 175.800 -0.612 0.000 1.127 210 F CA -0.785 56.899 58.000 -0.527 0.000 0.975 210 F CB 0.641 39.290 39.000 -0.586 0.000 1.146 210 F HN 0.180 nan 8.300 nan 0.000 0.444 211 Y N 6.128 126.208 120.300 -0.367 0.000 2.387 211 Y HA 0.683 5.233 4.550 -0.001 0.000 0.336 211 Y C -0.270 175.561 175.900 -0.115 0.000 1.067 211 Y CA -0.974 57.061 58.100 -0.109 0.000 1.114 211 Y CB 1.474 40.035 38.460 0.169 0.000 1.208 211 Y HN 0.305 nan 8.280 nan 0.000 0.458 212 I N 2.818 123.529 120.570 0.235 0.000 2.533 212 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 212 I C -1.242 175.077 176.117 0.337 0.000 1.056 212 I CA -0.674 60.819 61.300 0.322 0.000 1.057 212 I CB 1.888 40.107 38.000 0.365 0.000 1.240 212 I HN 0.574 nan 8.210 nan 0.000 0.423 213 C N 6.681 126.127 119.300 0.244 0.000 2.369 213 C HA 0.666 5.125 4.460 -0.001 0.000 0.322 213 C C -0.164 174.847 174.990 0.035 0.000 1.258 213 C CA -0.251 58.725 59.018 -0.071 0.000 1.487 213 C CB 1.039 28.619 27.740 -0.267 0.000 2.165 213 C HN 0.578 nan 8.230 nan 0.000 0.483 214 V N 7.994 127.851 119.914 -0.095 0.000 2.259 214 V HA 0.256 4.375 4.120 -0.001 0.000 0.267 214 V C 0.343 176.397 176.094 -0.067 0.000 1.051 214 V CA -0.202 62.050 62.300 -0.081 0.000 0.830 214 V CB 0.051 31.690 31.823 -0.308 0.000 1.080 214 V HN 0.942 nan 8.190 nan 0.000 0.467 215 N N 2.247 120.963 118.700 0.028 0.000 2.229 215 N HA 0.593 5.332 4.740 -0.001 0.000 0.242 215 N C 0.463 176.023 175.510 0.083 0.000 1.327 215 N CA 0.798 53.851 53.050 0.005 0.000 0.896 215 N CB 0.348 38.835 38.487 -0.000 0.000 1.129 215 N HN 0.803 nan 8.380 nan 0.000 0.490 216 G N -2.401 106.412 108.800 0.021 0.000 2.489 216 G HA2 0.526 4.485 3.960 -0.001 0.000 0.291 216 G HA3 0.526 4.485 3.960 -0.001 0.000 0.291 216 G C -1.606 173.243 174.900 -0.086 0.000 1.487 216 G CA -0.524 44.544 45.100 -0.053 0.000 0.795 216 G HN 0.713 nan 8.290 nan 0.000 0.513 217 S N -1.425 114.189 115.700 -0.143 0.000 2.688 217 S HA 0.894 5.363 4.470 -0.001 0.000 0.275 217 S C -0.913 173.610 174.600 -0.128 0.000 1.175 217 S CA -0.625 57.513 58.200 -0.103 0.000 0.818 217 S CB 1.884 65.045 63.200 -0.066 0.000 1.157 217 S HN 1.676 nan 8.310 nan 0.000 0.482 218 S N 0.259 115.909 115.700 -0.084 0.000 2.652 218 S HA 0.613 5.082 4.470 -0.001 0.000 0.273 218 S C 0.057 174.628 174.600 -0.047 0.000 1.172 218 S CA 1.212 59.367 58.200 -0.074 0.000 1.009 218 S CB 0.107 63.267 63.200 -0.067 0.000 1.094 218 S HN 2.062 nan 8.310 nan 0.000 0.471 219 E N 2.319 122.494 120.200 -0.041 0.000 3.132 219 E HA -0.358 3.991 4.350 -0.001 0.000 0.362 219 E C 0.474 177.057 176.600 -0.028 0.000 1.473 219 E CA 1.608 57.991 56.400 -0.029 0.000 1.471 219 E CB -2.078 27.608 29.700 -0.023 0.000 1.727 219 E HN 2.030 nan 8.360 nan 0.000 0.509 220 N N 1.154 119.840 118.700 -0.023 0.000 2.546 220 N HA 0.580 5.320 4.740 -0.001 0.000 0.286 220 N C 0.253 175.749 175.510 -0.024 0.000 1.259 220 N CA 1.563 54.599 53.050 -0.023 0.000 0.939 220 N CB 0.444 38.920 38.487 -0.018 0.000 1.243 220 N HN 1.533 nan 8.380 nan 0.000 0.511 221 K N 1.316 121.699 120.400 -0.029 0.000 2.621 221 K HA 0.679 4.998 4.320 -0.001 0.000 0.233 221 K C -3.131 173.448 176.600 -0.035 0.000 0.972 221 K CA -1.552 54.718 56.287 -0.028 0.000 0.988 221 K CB 0.628 33.114 32.500 -0.024 0.000 1.187 221 K HN 0.261 nan 8.250 nan 0.000 0.471 222 P HA 0.461 nan 4.420 nan 0.000 0.273 222 P C -0.063 177.220 177.300 -0.030 0.000 1.258 222 P CA -0.307 62.772 63.100 -0.036 0.000 0.802 222 P CB 0.312 31.992 31.700 -0.032 0.000 1.040 223 I N -4.995 115.559 120.570 -0.026 0.000 3.263 223 I HA 0.621 4.790 4.170 -0.001 0.000 0.314 223 I C -0.641 175.479 176.117 0.004 0.000 1.269 223 I CA -1.804 59.492 61.300 -0.007 0.000 0.942 223 I CB 1.400 39.399 38.000 -0.001 0.000 1.305 223 I HN -0.163 nan 8.210 nan 0.000 0.474 224 R N 1.970 122.481 120.500 0.018 0.000 2.457 224 R HA 0.332 4.671 4.340 -0.001 0.000 0.335 224 R C -0.645 175.654 176.300 -0.002 0.000 1.003 224 R CA 0.504 56.612 56.100 0.012 0.000 1.003 224 R CB -0.530 29.779 30.300 0.015 0.000 0.950 224 R HN 0.729 nan 8.270 nan 0.000 0.428 225 S N 2.440 118.120 115.700 -0.034 0.000 2.549 225 S HA 0.107 4.577 4.470 -0.001 0.000 0.286 225 S C -0.198 174.300 174.600 -0.171 0.000 1.314 225 S CA -0.158 57.961 58.200 -0.135 0.000 1.062 225 S CB 0.744 63.823 63.200 -0.200 0.000 0.865 225 S HN 0.629 nan 8.310 nan 0.000 0.498 226 S N 1.791 117.331 115.700 -0.268 0.000 2.608 226 S HA 0.634 5.103 4.470 -0.001 0.000 0.291 226 S C -1.065 173.147 174.600 -0.646 0.000 1.146 226 S CA -0.595 57.384 58.200 -0.368 0.000 1.043 226 S CB 0.567 63.605 63.200 -0.270 0.000 1.037 226 S HN 0.599 nan 8.310 nan 0.000 0.520 227 Y N 0.336 120.246 120.300 -0.650 0.000 2.499 227 Y HA 0.682 5.231 4.550 -0.001 0.000 0.347 227 Y C -0.826 174.587 175.900 -0.811 0.000 0.987 227 Y CA -0.878 56.963 58.100 -0.432 0.000 1.044 227 Y CB 1.449 39.812 38.460 -0.161 0.000 1.245 227 Y HN 0.592 nan 8.280 nan 0.000 0.461 228 F N -0.179 119.918 119.950 0.244 0.000 2.601 228 F HA 0.703 5.229 4.527 -0.001 0.000 0.309 228 F C -0.444 175.403 175.800 0.078 0.000 1.089 228 F CA -0.870 57.234 58.000 0.174 0.000 0.940 228 F CB 2.485 41.596 39.000 0.185 0.000 1.273 228 F HN 0.201 nan 8.300 nan 0.000 0.450 229 T N 2.950 117.622 114.554 0.197 0.000 2.912 229 T HA 0.805 5.154 4.350 -0.001 0.000 0.299 229 T C -1.394 173.281 174.700 -0.041 0.000 1.052 229 T CA -0.625 61.423 62.100 -0.087 0.000 0.996 229 T CB 1.904 70.755 68.868 -0.028 0.000 1.070 229 T HN 0.536 nan 8.240 nan 0.000 0.465 230 F N -0.661 119.271 119.950 -0.030 0.000 2.978 230 F HA 0.636 5.163 4.527 -0.001 0.000 0.324 230 F C -1.986 173.726 175.800 -0.145 0.000 1.157 230 F CA -1.378 56.573 58.000 -0.080 0.000 0.879 230 F CB 1.206 40.157 39.000 -0.082 0.000 1.364 230 F HN 0.393 nan 8.300 nan 0.000 0.465 231 Q N 1.541 121.450 119.800 0.182 0.000 2.310 231 Q HA 0.520 4.860 4.340 -0.001 0.000 0.270 231 Q C 0.426 176.299 176.000 -0.212 0.000 1.025 231 Q CA -0.768 54.998 55.803 -0.062 0.000 0.772 231 Q CB 2.728 31.381 28.738 -0.143 0.000 1.253 231 Q HN 0.781 nan 8.270 nan 0.000 0.450 232 L N 1.807 122.804 121.223 -0.377 0.000 2.081 232 L HA -0.309 4.030 4.340 -0.001 0.000 0.212 232 L C 2.555 179.036 176.870 -0.648 0.000 1.080 232 L CA 1.393 55.865 54.840 -0.613 0.000 0.754 232 L CB -0.627 40.870 42.059 -0.937 0.000 0.893 232 L HN 0.761 nan 8.230 nan 0.000 0.433 233 Q N -0.077 119.282 119.800 -0.735 0.000 2.368 233 Q HA -0.210 4.129 4.340 -0.001 0.000 0.210 233 Q C 0.903 176.450 176.000 -0.756 0.000 0.982 233 Q CA 1.485 56.683 55.803 -1.008 0.000 0.884 233 Q CB -0.574 27.593 28.738 -0.953 0.000 0.933 233 Q HN 0.551 nan 8.270 nan 0.000 0.460 234 N N 0.998 119.371 118.700 -0.544 0.000 2.270 234 N HA 0.165 4.905 4.740 -0.001 0.000 0.198 234 N C 0.942 176.198 175.510 -0.424 0.000 1.117 234 N CA 0.430 53.229 53.050 -0.418 0.000 0.845 234 N CB 0.628 38.938 38.487 -0.296 0.000 0.980 234 N HN 0.621 nan 8.380 nan 0.000 0.486 235 I N -3.760 116.508 120.570 -0.503 0.000 3.578 235 I HA 0.307 4.477 4.170 -0.001 0.000 0.321 235 I C -0.837 174.997 176.117 -0.471 0.000 1.510 235 I CA -0.356 60.651 61.300 -0.489 0.000 1.002 235 I CB 0.237 37.862 38.000 -0.624 0.000 1.427 235 I HN -0.398 nan 8.210 nan 0.000 0.575 236 V N 2.503 122.120 119.914 -0.494 0.000 2.432 236 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 236 V C 0.297 176.180 176.094 -0.352 0.000 1.046 236 V CA -0.133 61.885 62.300 -0.470 0.000 0.945 236 V CB 1.340 32.793 31.823 -0.618 0.000 0.992 236 V HN 0.337 nan 8.190 nan 0.000 0.471 237 K N 7.655 127.871 120.400 -0.307 0.000 2.292 237 K HA 0.429 4.748 4.320 -0.001 0.000 0.270 237 K C -2.580 173.992 176.600 -0.048 0.000 1.062 237 K CA -1.716 54.465 56.287 -0.177 0.000 0.916 237 K CB 1.478 33.868 32.500 -0.183 0.000 1.166 237 K HN 0.379 nan 8.250 nan 0.000 0.458 238 P HA 0.107 nan 4.420 nan 0.000 0.286 238 P C -0.531 176.874 177.300 0.176 0.000 1.293 238 P CA -0.488 62.705 63.100 0.155 0.000 0.770 238 P CB 0.646 32.541 31.700 0.326 0.000 1.206 239 L N 0.823 122.165 121.223 0.198 0.000 2.421 239 L HA 0.399 4.738 4.340 -0.001 0.000 0.263 239 L C -2.076 174.873 176.870 0.132 0.000 1.122 239 L CA -2.049 52.882 54.840 0.152 0.000 0.804 239 L CB 0.590 42.729 42.059 0.133 0.000 1.150 239 L HN 0.224 nan 8.230 nan 0.000 0.457 240 P HA 0.157 nan 4.420 nan 0.000 0.272 240 P C -2.552 174.781 177.300 0.054 0.000 1.223 240 P CA -1.132 62.009 63.100 0.068 0.000 0.784 240 P CB -0.039 31.694 31.700 0.056 0.000 0.923 241 P HA 0.069 nan 4.420 nan 0.000 0.271 241 P C -0.534 176.797 177.300 0.052 0.000 1.218 241 P CA 0.043 63.167 63.100 0.041 0.000 0.780 241 P CB 0.368 32.062 31.700 -0.009 0.000 0.901 242 V N 0.370 120.348 119.914 0.107 0.000 3.181 242 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 242 V C -0.500 175.731 176.094 0.228 0.000 1.173 242 V CA -1.107 61.270 62.300 0.129 0.000 1.052 242 V CB 0.883 32.774 31.823 0.113 0.000 1.123 242 V HN 0.520 nan 8.190 nan 0.000 0.454 243 Y N 0.751 121.082 120.300 0.052 0.000 3.027 243 Y HA -0.185 4.365 4.550 -0.001 0.000 0.195 243 Y C -0.285 175.682 175.900 0.112 0.000 1.381 243 Y CA -0.028 58.110 58.100 0.064 0.000 1.015 243 Y CB -1.209 37.280 38.460 0.049 0.000 1.329 243 Y HN 0.577 nan 8.280 nan 0.000 0.462 244 L N 2.537 123.754 121.223 -0.010 0.000 2.410 244 L HA 0.387 4.726 4.340 -0.001 0.000 0.273 244 L C 0.888 177.705 176.870 -0.089 0.000 1.152 244 L CA 0.803 55.658 54.840 0.026 0.000 0.855 244 L CB 0.799 42.738 42.059 -0.201 0.000 1.129 244 L HN 0.566 nan 8.230 nan 0.000 0.463 245 T N -0.457 114.073 114.554 -0.040 0.000 2.933 245 T HA 0.579 4.928 4.350 -0.001 0.000 0.305 245 T C -0.747 173.878 174.700 -0.124 0.000 1.092 245 T CA -0.686 61.345 62.100 -0.115 0.000 1.008 245 T CB 1.356 70.038 68.868 -0.310 0.000 1.102 245 T HN 0.137 nan 8.240 nan 0.000 0.469 246 F N 1.222 121.209 119.950 0.062 0.000 2.399 246 F HA 0.673 5.199 4.527 -0.001 0.000 0.334 246 F C 1.002 176.799 175.800 -0.006 0.000 1.097 246 F CA -0.297 57.721 58.000 0.029 0.000 1.076 246 F CB 2.246 41.281 39.000 0.057 0.000 1.162 246 F HN 0.660 nan 8.300 nan 0.000 0.495 247 T N 1.624 116.268 114.554 0.151 0.000 2.900 247 T HA 0.777 5.126 4.350 -0.001 0.000 0.295 247 T C 0.054 174.798 174.700 0.073 0.000 1.044 247 T CA -0.777 61.370 62.100 0.079 0.000 0.995 247 T CB 1.577 70.456 68.868 0.018 0.000 1.072 247 T HN 0.801 nan 8.240 nan 0.000 0.473 254 I N 1.480 122.056 120.570 0.010 0.000 2.410 254 I HA 0.699 4.869 4.170 -0.001 0.000 0.286 254 I C 0.643 176.769 176.117 0.014 0.000 1.009 254 I CA -0.521 60.800 61.300 0.035 0.000 1.111 254 I CB 1.275 39.328 38.000 0.087 0.000 1.262 254 I HN 0.794 nan 8.210 nan 0.000 0.443 255 K N 7.847 128.242 120.400 -0.009 0.000 2.715 255 K HA 0.195 4.514 4.320 -0.001 0.000 0.248 255 K C -0.149 176.401 176.600 -0.084 0.000 1.276 255 K CA -0.143 56.112 56.287 -0.053 0.000 1.209 255 K CB -0.705 31.758 32.500 -0.062 0.000 1.509 255 K HN 0.714 nan 8.250 nan 0.000 0.261 256 L N 2.244 123.412 121.223 -0.093 0.000 2.654 256 L HA 0.073 4.412 4.340 -0.001 0.000 0.271 256 L C 0.450 177.156 176.870 -0.273 0.000 1.169 256 L CA 0.437 55.106 54.840 -0.285 0.000 0.947 256 L CB 0.197 42.003 42.059 -0.421 0.000 1.232 256 L HN 0.730 nan 8.230 nan 0.000 0.486 257 K N 4.363 124.596 120.400 -0.278 0.000 2.480 257 K HA 0.724 5.044 4.320 -0.001 0.000 0.258 257 K C -1.443 175.153 176.600 -0.007 0.000 0.990 257 K CA -0.993 55.139 56.287 -0.259 0.000 0.857 257 K CB 1.587 33.887 32.500 -0.333 0.000 1.384 257 K HN 0.613 nan 8.250 nan 0.000 0.446 258 W N -0.330 120.886 121.300 -0.140 0.000 2.962 258 W HA 0.659 5.318 4.660 -0.002 0.000 0.405 258 W C -1.548 174.902 176.519 -0.114 0.000 1.121 258 W CA -0.646 56.641 57.345 -0.097 0.000 1.164 258 W CB 0.517 29.958 29.460 -0.031 0.000 1.489 258 W HN 0.862 nan 8.180 nan 0.000 0.599 259 S N 0.249 116.071 115.700 0.203 0.000 2.579 259 S HA 0.671 5.140 4.470 -0.001 0.000 0.272 259 S C -0.749 173.923 174.600 0.120 0.000 1.141 259 S CA -0.812 57.426 58.200 0.064 0.000 0.843 259 S CB 0.981 64.248 63.200 0.110 0.000 1.122 259 S HN 1.193 nan 8.310 nan 0.000 0.468 260 I N 0.035 120.622 120.570 0.028 0.000 2.754 260 I HA 0.505 4.674 4.170 -0.001 0.000 0.285 260 I C -2.009 174.109 176.117 0.001 0.000 1.166 260 I CA -1.323 59.957 61.300 -0.034 0.000 1.417 260 I CB -0.449 37.506 38.000 -0.075 0.000 1.382 260 I HN 0.529 nan 8.210 nan 0.000 0.588 261 P HA 0.181 nan 4.420 nan 0.000 0.286 261 P C -0.774 176.558 177.300 0.053 0.000 1.293 261 P CA -0.458 62.665 63.100 0.037 0.000 0.770 261 P CB 0.614 32.347 31.700 0.055 0.000 1.206 262 L N -0.167 121.093 121.223 0.062 0.000 2.260 262 L HA 0.610 4.950 4.340 -0.001 0.000 0.289 262 L C 1.005 177.913 176.870 0.065 0.000 1.057 262 L CA 0.322 55.195 54.840 0.054 0.000 0.811 262 L CB 0.292 42.378 42.059 0.046 0.000 1.184 262 L HN 0.738 nan 8.230 nan 0.000 0.429 263 G N 3.727 112.559 108.800 0.053 0.000 2.323 263 G HA2 0.223 4.182 3.960 -0.001 0.000 0.291 263 G HA3 0.223 4.182 3.960 -0.001 0.000 0.291 263 G C -2.697 172.209 174.900 0.010 0.000 1.278 263 G CA -0.408 44.714 45.100 0.038 0.000 0.860 263 G HN 0.341 nan 8.290 nan 0.000 0.504 264 P HA 0.288 nan 4.420 nan 0.000 0.234 264 P C 0.693 177.892 177.300 -0.168 0.000 1.175 264 P CA 0.080 63.111 63.100 -0.115 0.000 0.801 264 P CB 0.277 31.872 31.700 -0.175 0.000 0.891 265 I N 1.887 122.398 120.570 -0.098 0.000 2.598 265 I HA 0.079 4.249 4.170 -0.001 0.000 0.284 265 I C -1.845 174.313 176.117 0.068 0.000 1.140 265 I CA -1.827 59.408 61.300 -0.109 0.000 1.420 265 I CB -0.133 37.907 38.000 0.066 0.000 1.387 265 I HN -0.102 nan 8.210 nan 0.000 0.553 266 P HA 0.101 nan 4.420 nan 0.000 0.275 266 P C 0.330 177.780 177.300 0.250 0.000 1.270 266 P CA -0.301 62.834 63.100 0.058 0.000 0.791 266 P CB 0.678 32.360 31.700 -0.030 0.000 1.089 267 A N 0.715 123.670 122.820 0.225 0.000 1.975 267 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 267 A C 1.912 179.688 177.584 0.320 0.000 1.170 267 A CA 0.839 53.081 52.037 0.342 0.000 0.656 267 A CB -0.851 18.268 19.000 0.198 0.000 0.821 267 A HN 0.593 nan 8.150 nan 0.000 0.449 268 R N -0.847 119.749 120.500 0.160 0.000 2.159 268 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 268 R C 1.355 177.716 176.300 0.102 0.000 1.131 268 R CA 1.611 57.772 56.100 0.101 0.000 0.982 268 R CB -1.193 29.123 30.300 0.026 0.000 0.868 268 R HN 0.374 nan 8.270 nan 0.000 0.453 269 c N 0.462 119.089 118.600 0.045 0.000 2.573 269 c HA 0.305 4.875 4.570 -0.001 0.000 0.273 269 c C -0.145 173.787 174.090 -0.264 0.000 1.346 269 c CA -0.506 55.764 56.329 -0.099 0.000 1.702 269 c CB -1.676 40.712 42.510 -0.204 0.000 1.751 269 c HN 0.277 nan 8.230 nan 0.000 0.583 270 F N 1.015 120.931 119.950 -0.057 0.000 2.469 270 F HA 0.401 4.928 4.527 -0.001 0.000 0.332 270 F C -0.027 175.536 175.800 -0.395 0.000 1.103 270 F CA -0.502 57.341 58.000 -0.262 0.000 0.979 270 F CB 0.937 39.720 39.000 -0.362 0.000 1.137 270 F HN -0.014 nan 8.300 nan 0.000 0.463 271 D N 2.326 122.601 120.400 -0.208 0.000 2.256 271 D HA 0.307 4.946 4.640 -0.001 0.000 0.246 271 D C -1.122 175.074 176.300 -0.172 0.000 1.042 271 D CA -0.195 53.707 54.000 -0.163 0.000 0.841 271 D CB 1.438 42.186 40.800 -0.085 0.000 1.223 271 D HN 0.226 nan 8.370 nan 0.000 0.470 272 Y N 0.119 120.649 120.300 0.382 0.000 2.468 272 Y HA 0.372 4.921 4.550 -0.001 0.000 0.342 272 Y C 0.564 176.629 175.900 0.275 0.000 1.021 272 Y CA -0.870 57.443 58.100 0.356 0.000 1.079 272 Y CB 1.633 40.333 38.460 0.400 0.000 1.226 272 Y HN 0.171 nan 8.280 nan 0.000 0.460 273 E N 3.233 123.577 120.200 0.241 0.000 2.176 273 E HA 0.520 4.869 4.350 -0.001 0.000 0.267 273 E C -1.599 175.016 176.600 0.025 0.000 0.893 273 E CA -0.668 55.734 56.400 0.003 0.000 0.761 273 E CB 1.586 30.981 29.700 -0.508 0.000 1.133 273 E HN 0.717 nan 8.360 nan 0.000 0.409 274 I N 3.344 123.933 120.570 0.032 0.000 2.465 274 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 274 I C -1.108 174.990 176.117 -0.032 0.000 1.014 274 I CA -0.532 60.742 61.300 -0.043 0.000 1.093 274 I CB 1.447 39.281 38.000 -0.276 0.000 1.267 274 I HN 0.548 nan 8.210 nan 0.000 0.431 275 E N 8.330 128.503 120.200 -0.045 0.000 2.185 275 E HA 0.497 4.847 4.350 -0.001 0.000 0.261 275 E C -1.627 174.922 176.600 -0.085 0.000 0.879 275 E CA -0.596 55.717 56.400 -0.146 0.000 0.756 275 E CB 1.486 30.943 29.700 -0.406 0.000 1.152 275 E HN 0.559 nan 8.360 nan 0.000 0.416 276 I N 4.509 125.049 120.570 -0.050 0.000 2.509 276 I HA 0.491 4.660 4.170 -0.001 0.000 0.293 276 I C -0.162 175.970 176.117 0.025 0.000 1.020 276 I CA -0.903 60.418 61.300 0.034 0.000 1.088 276 I CB 1.792 39.811 38.000 0.032 0.000 1.267 276 I HN 0.387 nan 8.210 nan 0.000 0.430 277 R N 3.833 124.364 120.500 0.052 0.000 2.807 277 R HA 0.532 4.871 4.340 -0.001 0.000 0.276 277 R C -0.974 175.346 176.300 0.034 0.000 0.979 277 R CA -0.949 55.163 56.100 0.021 0.000 0.928 277 R CB 2.437 32.729 30.300 -0.012 0.000 1.191 277 R HN 0.533 nan 8.270 nan 0.000 0.471 278 E N 1.692 121.902 120.200 0.016 0.000 2.102 278 E HA 0.292 4.641 4.350 -0.001 0.000 0.263 278 E C -0.023 176.575 176.600 -0.004 0.000 0.894 278 E CA 0.725 57.131 56.400 0.011 0.000 0.746 278 E CB 0.450 30.157 29.700 0.011 0.000 1.129 278 E HN 0.775 nan 8.360 nan 0.000 0.416 279 D N 1.925 122.319 120.400 -0.010 0.000 3.393 279 D HA -0.352 4.288 4.640 -0.001 0.000 0.178 279 D C 0.505 176.792 176.300 -0.022 0.000 1.201 279 D CA 1.142 55.132 54.000 -0.018 0.000 1.086 279 D CB -1.421 39.368 40.800 -0.018 0.000 0.568 279 D HN 0.690 nan 8.370 nan 0.000 0.637 280 D N 0.608 120.993 120.400 -0.024 0.000 2.885 280 D HA 0.555 5.194 4.640 -0.001 0.000 0.234 280 D C 0.786 177.070 176.300 -0.027 0.000 1.129 280 D CA 1.905 55.888 54.000 -0.029 0.000 0.991 280 D CB -1.102 39.682 40.800 -0.028 0.000 1.137 280 D HN 1.654 nan 8.370 nan 0.000 0.459 281 T N -3.459 111.080 114.554 -0.025 0.000 3.393 281 T HA 0.350 4.700 4.350 -0.001 0.000 0.359 281 T C -0.371 174.317 174.700 -0.021 0.000 1.380 281 T CA -0.549 61.537 62.100 -0.023 0.000 1.132 281 T CB 1.123 69.982 68.868 -0.015 0.000 1.284 281 T HN -0.015 nan 8.240 nan 0.000 0.477 282 T N 4.579 119.115 114.554 -0.030 0.000 2.754 282 T HA 0.159 4.508 4.350 -0.001 0.000 0.282 282 T C 1.452 176.148 174.700 -0.007 0.000 0.923 282 T CA -0.331 61.751 62.100 -0.030 0.000 1.164 282 T CB 0.396 69.235 68.868 -0.050 0.000 0.873 282 T HN 0.613 nan 8.240 nan 0.000 0.537 283 L N 6.249 127.477 121.223 0.009 0.000 2.044 283 L HA 0.211 4.550 4.340 -0.001 0.000 0.205 283 L C 0.364 177.256 176.870 0.037 0.000 1.075 283 L CA 1.581 56.438 54.840 0.029 0.000 0.747 283 L CB 0.319 42.407 42.059 0.049 0.000 0.903 283 L HN 0.425 nan 8.230 nan 0.000 0.435 284 V N -1.035 118.896 119.914 0.028 0.000 2.888 284 V HA 0.470 4.590 4.120 -0.001 0.000 0.309 284 V C -0.813 175.268 176.094 -0.021 0.000 1.114 284 V CA -0.625 61.692 62.300 0.029 0.000 0.940 284 V CB 2.045 33.919 31.823 0.084 0.000 1.021 284 V HN 0.175 nan 8.190 nan 0.000 0.426 285 T N 2.552 117.101 114.554 -0.008 0.000 2.848 285 T HA 0.910 5.259 4.350 -0.001 0.000 0.285 285 T C -0.387 174.318 174.700 0.008 0.000 0.995 285 T CA -0.330 61.759 62.100 -0.017 0.000 0.970 285 T CB 1.797 70.661 68.868 -0.006 0.000 0.976 285 T HN 1.241 nan 8.240 nan 0.000 0.441 286 A N 2.143 124.961 122.820 -0.003 0.000 2.601 286 A HA 0.834 5.153 4.320 -0.001 0.000 0.291 286 A C -0.568 177.067 177.584 0.085 0.000 1.075 286 A CA -0.914 51.151 52.037 0.048 0.000 0.671 286 A CB 1.308 20.341 19.000 0.054 0.000 1.277 286 A HN 0.639 nan 8.150 nan 0.000 0.417 287 T N 0.614 115.260 114.554 0.153 0.000 2.925 287 T HA 0.741 5.090 4.350 -0.001 0.000 0.285 287 T C -0.309 174.555 174.700 0.273 0.000 1.021 287 T CA 0.017 62.248 62.100 0.218 0.000 1.042 287 T CB 1.344 70.341 68.868 0.215 0.000 1.037 287 T HN 1.872 nan 8.240 nan 0.000 0.481 288 V N -0.228 119.897 119.914 0.352 0.000 3.087 288 V HA 0.593 4.712 4.120 -0.001 0.000 0.306 288 V C 0.196 176.528 176.094 0.397 0.000 1.187 288 V CA -0.853 61.682 62.300 0.393 0.000 0.999 288 V CB 2.332 34.457 31.823 0.504 0.000 1.049 288 V HN 0.750 nan 8.190 nan 0.000 0.431 289 E N 1.156 121.544 120.200 0.313 0.000 2.400 289 E HA 0.217 4.567 4.350 -0.001 0.000 0.195 289 E C -0.188 176.595 176.600 0.304 0.000 1.012 289 E CA 0.548 57.106 56.400 0.263 0.000 0.875 289 E CB 0.411 30.226 29.700 0.192 0.000 0.859 289 E HN 0.769 nan 8.360 nan 0.000 0.498 290 N N -0.278 118.616 118.700 0.323 0.000 2.647 290 N HA 0.109 4.848 4.740 -0.001 0.000 0.266 290 N C -0.522 175.001 175.510 0.022 0.000 1.373 290 N CA -0.409 52.778 53.050 0.227 0.000 0.807 290 N CB 1.181 39.715 38.487 0.078 0.000 1.513 290 N HN -0.245 nan 8.380 nan 0.000 0.505 291 E N -0.522 119.488 120.200 -0.316 0.000 2.438 291 E HA 0.084 4.433 4.350 -0.001 0.000 0.192 291 E C -0.040 175.721 176.600 -1.397 0.000 1.110 291 E CA 0.321 56.017 56.400 -1.173 0.000 0.893 291 E CB -0.045 29.075 29.700 -0.967 0.000 0.990 291 E HN 0.359 nan 8.360 nan 0.000 0.490 292 T N -0.888 113.232 114.554 -0.724 0.000 2.930 292 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 292 T C -1.924 172.708 174.700 -0.113 0.000 1.052 292 T CA -0.688 61.135 62.100 -0.462 0.000 1.017 292 T CB 0.783 69.496 68.868 -0.259 0.000 1.137 292 T HN 0.105 nan 8.240 nan 0.000 0.511 293 Y N 0.858 121.061 120.300 -0.161 0.000 2.357 293 Y HA 0.395 4.944 4.550 -0.002 0.000 0.319 293 Y C -0.810 175.054 175.900 -0.061 0.000 1.225 293 Y CA -0.581 57.501 58.100 -0.030 0.000 1.095 293 Y CB 1.410 39.932 38.460 0.103 0.000 1.302 293 Y HN 0.725 nan 8.280 nan 0.000 0.429 294 T N 6.355 120.652 114.554 -0.428 0.000 2.907 294 T HA 0.694 5.043 4.350 -0.001 0.000 0.284 294 T C -1.376 173.183 174.700 -0.235 0.000 1.004 294 T CA -0.458 61.495 62.100 -0.246 0.000 1.063 294 T CB 1.527 70.277 68.868 -0.198 0.000 0.992 294 T HN 0.497 nan 8.240 nan 0.000 0.483 295 L N 1.077 122.267 121.223 -0.054 0.000 2.322 295 L HA 0.761 5.100 4.340 -0.001 0.000 0.252 295 L C -0.444 176.435 176.870 0.014 0.000 1.055 295 L CA -0.876 53.978 54.840 0.023 0.000 0.849 295 L CB 1.124 43.257 42.059 0.123 0.000 1.446 295 L HN 0.696 nan 8.230 nan 0.000 0.416 296 K N 0.797 121.215 120.400 0.030 0.000 2.276 296 K HA 0.599 4.918 4.320 -0.001 0.000 0.285 296 K C 0.142 176.753 176.600 0.018 0.000 1.062 296 K CA 0.202 56.499 56.287 0.016 0.000 0.918 296 K CB 0.350 32.861 32.500 0.018 0.000 1.055 296 K HN 0.774 nan 8.250 nan 0.000 0.477 303 Q N 0.329 120.106 119.800 -0.039 0.000 2.235 303 Q HA 0.683 5.022 4.340 -0.001 0.000 0.256 303 Q C -1.193 174.772 176.000 -0.059 0.000 0.951 303 Q CA -1.002 54.762 55.803 -0.065 0.000 0.890 303 Q CB 1.701 30.398 28.738 -0.067 0.000 1.279 303 Q HN 0.444 nan 8.270 nan 0.000 0.444 304 L N 1.644 122.800 121.223 -0.112 0.000 2.287 304 L HA 0.386 4.725 4.340 -0.001 0.000 0.287 304 L C -0.617 176.265 176.870 0.019 0.000 1.022 304 L CA -0.153 54.656 54.840 -0.050 0.000 0.814 304 L CB 1.338 43.341 42.059 -0.093 0.000 1.217 304 L HN 0.648 nan 8.230 nan 0.000 0.420 305 c N 3.465 122.167 118.600 0.170 0.000 2.562 305 c HA 0.858 5.427 4.570 -0.001 0.000 0.332 305 c C -0.452 173.872 174.090 0.390 0.000 1.201 305 c CA -0.817 55.672 56.329 0.266 0.000 1.803 305 c CB 1.365 43.918 42.510 0.072 0.000 2.328 305 c HN 0.729 nan 8.230 nan 0.000 0.500 306 F N 0.244 120.270 119.950 0.127 0.000 2.678 306 F HA 0.840 5.366 4.527 -0.002 0.000 0.308 306 F C -1.542 174.188 175.800 -0.117 0.000 1.118 306 F CA -0.793 57.185 58.000 -0.037 0.000 0.959 306 F CB 0.635 39.590 39.000 -0.077 0.000 1.305 306 F HN 0.331 nan 8.300 nan 0.000 0.443 307 V N 2.347 122.105 119.914 -0.261 0.000 3.040 307 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 307 V C -1.098 174.956 176.094 -0.067 0.000 1.115 307 V CA -0.948 61.160 62.300 -0.319 0.000 0.998 307 V CB 2.173 33.805 31.823 -0.318 0.000 1.042 307 V HN 0.861 nan 8.190 nan 0.000 0.433 308 V N 2.215 122.138 119.914 0.016 0.000 2.808 308 V HA 0.600 4.719 4.120 -0.001 0.000 0.308 308 V C -0.429 175.657 176.094 -0.013 0.000 1.099 308 V CA -0.735 61.524 62.300 -0.069 0.000 0.920 308 V CB 2.108 33.501 31.823 -0.718 0.000 1.014 308 V HN 0.872 nan 8.190 nan 0.000 0.425 309 R N 1.533 121.875 120.500 -0.263 0.000 2.856 309 R HA 0.892 5.231 4.340 -0.001 0.000 0.258 309 R C -0.261 176.084 176.300 0.075 0.000 1.066 309 R CA -0.128 55.684 56.100 -0.479 0.000 1.045 309 R CB 2.071 31.463 30.300 -1.514 0.000 1.178 309 R HN 1.009 nan 8.270 nan 0.000 0.499 310 S N 0.527 116.409 115.700 0.303 0.000 2.651 310 S HA 0.656 5.125 4.470 -0.001 0.000 0.279 310 S C -1.389 173.397 174.600 0.311 0.000 1.148 310 S CA -0.869 57.605 58.200 0.456 0.000 0.837 310 S CB 2.238 65.686 63.200 0.412 0.000 1.138 310 S HN 0.614 nan 8.310 nan 0.000 0.478 311 K N 0.779 121.168 120.400 -0.018 0.000 2.622 311 K HA 0.413 4.732 4.320 -0.001 0.000 0.273 311 K C -1.764 174.595 176.600 -0.402 0.000 0.957 311 K CA -0.793 55.218 56.287 -0.460 0.000 0.861 311 K CB 1.782 33.441 32.500 -1.401 0.000 1.405 311 K HN 0.650 nan 8.250 nan 0.000 0.406 312 V N 3.629 123.284 119.914 -0.432 0.000 2.637 312 V HA 0.050 4.169 4.120 -0.001 0.000 0.296 312 V C 0.582 176.481 176.094 -0.324 0.000 1.046 312 V CA -0.439 61.620 62.300 -0.402 0.000 1.066 312 V CB 0.282 31.919 31.823 -0.310 0.000 0.968 312 V HN 0.907 nan 8.190 nan 0.000 0.483 313 N N 4.503 123.065 118.700 -0.230 0.000 2.374 313 N HA 0.250 4.990 4.740 -0.001 0.000 0.284 313 N C 0.410 175.795 175.510 -0.208 0.000 1.280 313 N CA -0.467 52.465 53.050 -0.197 0.000 0.963 313 N CB 0.305 38.742 38.487 -0.083 0.000 1.141 313 N HN 0.713 nan 8.380 nan 0.000 0.565 314 I N -4.303 116.076 120.570 -0.318 0.000 3.858 314 I HA 0.284 4.453 4.170 -0.001 0.000 0.325 314 I C -0.262 175.650 176.117 -0.341 0.000 1.403 314 I CA -0.179 60.936 61.300 -0.308 0.000 1.169 314 I CB -0.383 37.431 38.000 -0.309 0.000 1.077 314 I HN 0.298 nan 8.210 nan 0.000 0.403 315 Y N -0.513 119.781 120.300 -0.010 0.000 2.497 315 Y HA 0.200 4.749 4.550 -0.002 0.000 0.265 315 Y C 2.116 178.043 175.900 0.045 0.000 1.111 315 Y CA 0.230 58.337 58.100 0.011 0.000 1.288 315 Y CB -0.071 38.390 38.460 0.002 0.000 1.082 315 Y HN 0.379 nan 8.280 nan 0.000 0.536 316 c N -1.501 117.198 118.600 0.164 0.000 3.123 316 c HA 0.363 4.932 4.570 -0.001 0.000 0.399 316 c C 1.201 175.432 174.090 0.236 0.000 1.320 316 c CA 0.434 56.913 56.329 0.250 0.000 1.949 316 c CB -0.544 42.108 42.510 0.238 0.000 2.692 316 c HN 0.445 nan 8.230 nan 0.000 0.623 317 S N -0.411 115.306 115.700 0.029 0.000 2.794 317 S HA 0.497 4.966 4.470 -0.001 0.000 0.299 317 S C -0.706 173.824 174.600 -0.116 0.000 1.179 317 S CA -0.255 57.886 58.200 -0.098 0.000 0.838 317 S CB 1.093 64.144 63.200 -0.248 0.000 1.206 317 S HN 0.091 nan 8.310 nan 0.000 0.523 318 D N 0.088 120.397 120.400 -0.151 0.000 2.422 318 D HA 0.377 5.016 4.640 -0.001 0.000 0.218 318 D C -0.284 175.919 176.300 -0.162 0.000 1.047 318 D CA 0.637 54.558 54.000 -0.131 0.000 0.885 318 D CB 0.280 41.020 40.800 -0.100 0.000 1.035 318 D HN 0.535 nan 8.370 nan 0.000 0.502 319 D N -1.247 119.029 120.400 -0.207 0.000 2.744 319 D HA 0.649 5.288 4.640 -0.001 0.000 0.304 319 D C -0.743 175.378 176.300 -0.298 0.000 1.179 319 D CA -0.675 53.189 54.000 -0.227 0.000 1.024 319 D CB 2.223 42.905 40.800 -0.196 0.000 1.453 319 D HN 0.053 nan 8.370 nan 0.000 0.529 320 G N -0.005 108.604 108.800 -0.318 0.000 2.556 320 G HA2 0.433 4.392 3.960 -0.001 0.000 0.294 320 G HA3 0.433 4.392 3.960 -0.001 0.000 0.294 320 G C -1.197 173.484 174.900 -0.365 0.000 1.516 320 G CA -0.672 44.202 45.100 -0.377 0.000 0.824 320 G HN 0.409 nan 8.290 nan 0.000 0.535 321 I N 0.330 120.705 120.570 -0.326 0.000 2.440 321 I HA 0.350 4.520 4.170 -0.001 0.000 0.294 321 I C 0.059 176.036 176.117 -0.234 0.000 0.995 321 I CA -0.645 60.514 61.300 -0.234 0.000 1.306 321 I CB 1.316 39.204 38.000 -0.187 0.000 1.407 321 I HN 0.510 nan 8.210 nan 0.000 0.501 322 W N 3.702 124.919 121.300 -0.138 0.000 2.150 322 W HA 0.154 4.814 4.660 -0.001 0.000 0.341 322 W C 1.113 177.550 176.519 -0.138 0.000 1.276 322 W CA -0.012 57.239 57.345 -0.157 0.000 1.238 322 W CB 0.727 30.060 29.460 -0.211 0.000 1.128 322 W HN 0.567 nan 8.180 nan 0.000 0.581 323 S N 1.138 116.964 115.700 0.211 0.000 2.614 323 S HA 0.199 4.668 4.470 -0.001 0.000 0.265 323 S C 0.019 174.620 174.600 0.002 0.000 1.303 323 S CA -0.872 57.391 58.200 0.105 0.000 1.000 323 S CB 1.330 64.609 63.200 0.132 0.000 0.935 323 S HN 0.458 nan 8.310 nan 0.000 0.551 324 E N -0.023 120.189 120.200 0.021 0.000 2.425 324 E HA 0.227 4.576 4.350 -0.001 0.000 0.258 324 E C -0.903 175.668 176.600 -0.048 0.000 1.151 324 E CA -0.263 56.140 56.400 0.005 0.000 0.958 324 E CB 0.216 29.959 29.700 0.071 0.000 0.968 324 E HN 0.661 nan 8.360 nan 0.000 0.451 325 W N 1.251 122.537 121.300 -0.023 0.000 2.161 325 W HA 0.183 4.843 4.660 -0.000 0.000 0.344 325 W C 1.006 177.481 176.519 -0.075 0.000 1.262 325 W CA -0.328 56.973 57.345 -0.073 0.000 1.270 325 W CB 0.413 29.807 29.460 -0.110 0.000 1.126 325 W HN 0.470 nan 8.180 nan 0.000 0.598 326 S N 0.431 116.238 115.700 0.179 0.000 2.632 326 S HA 0.276 4.746 4.470 -0.001 0.000 0.267 326 S C -0.229 174.365 174.600 -0.010 0.000 1.193 326 S CA -0.925 57.297 58.200 0.037 0.000 1.003 326 S CB 0.479 63.646 63.200 -0.054 0.000 1.073 326 S HN 0.396 nan 8.310 nan 0.000 0.553 327 D N 0.623 120.985 120.400 -0.064 0.000 2.383 327 D HA 0.275 4.915 4.640 -0.001 0.000 0.248 327 D C 0.109 176.303 176.300 -0.177 0.000 1.170 327 D CA -0.305 53.642 54.000 -0.089 0.000 0.977 327 D CB 0.382 41.146 40.800 -0.060 0.000 1.120 327 D HN 0.436 nan 8.370 nan 0.000 0.481 328 K N 0.392 120.695 120.400 -0.161 0.000 2.455 328 K HA -0.010 4.310 4.320 -0.001 0.000 0.269 328 K C -0.004 176.471 176.600 -0.208 0.000 0.972 328 K CA 0.478 56.653 56.287 -0.187 0.000 0.938 328 K CB 0.283 32.723 32.500 -0.100 0.000 0.931 328 K HN 0.209 nan 8.250 nan 0.000 0.507 329 Q N 1.237 120.912 119.800 -0.208 0.000 2.280 329 Q HA 0.263 4.602 4.340 -0.001 0.000 0.259 329 Q C -1.489 174.782 176.000 0.451 0.000 0.964 329 Q CA -0.348 55.449 55.803 -0.010 0.000 0.844 329 Q CB 1.184 29.753 28.738 -0.282 0.000 1.334 329 Q HN 0.716 nan 8.270 nan 0.000 0.423 330 c N 0.912 119.713 118.600 0.336 0.000 3.156 330 c HA 0.947 5.516 4.570 -0.001 0.000 0.376 330 c C 0.619 174.502 174.090 -0.346 0.000 2.688 330 c CA 0.295 56.664 56.329 0.067 0.000 1.735 330 c CB -0.504 42.003 42.510 -0.004 0.000 2.823 330 c HN 1.081 nan 8.230 nan 0.000 0.483 331 W N 0.000 121.103 121.300 -0.329 0.000 2.388 331 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 331 W CA 0.000 57.128 57.345 -0.362 0.000 1.226 331 W CB 0.000 29.352 29.460 -0.180 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535