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 3jtl_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.063 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 T N 2.479 117.064 114.554 0.052 0.000 2.937 2 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 2 T C -0.398 174.322 174.700 0.034 0.000 0.991 2 T CA -0.722 61.410 62.100 0.054 0.000 0.990 2 T CB 1.565 70.466 68.868 0.054 0.000 0.991 2 T HN 0.896 nan 8.240 nan 0.000 0.440 3 T N 0.012 114.586 114.554 0.033 0.000 2.893 3 T HA 0.858 5.208 4.350 -0.000 0.000 0.291 3 T C -1.036 173.662 174.700 -0.002 0.000 1.028 3 T CA -0.825 61.288 62.100 0.021 0.000 0.995 3 T CB 1.932 70.825 68.868 0.041 0.000 1.051 3 T HN 0.520 nan 8.240 nan 0.000 0.470 4 V N 0.909 120.812 119.914 -0.018 0.000 2.971 4 V HA 0.926 5.046 4.120 -0.000 0.000 0.309 4 V C -0.516 175.560 176.094 -0.031 0.000 1.130 4 V CA 0.022 62.288 62.300 -0.057 0.000 0.964 4 V CB 1.993 33.756 31.823 -0.101 0.000 1.029 4 V HN 1.517 nan 8.190 nan 0.000 0.427 5 G N 5.754 114.534 108.800 -0.033 0.000 2.732 5 G HA2 0.709 4.669 3.960 -0.000 0.000 0.295 5 G HA3 0.709 4.669 3.960 -0.000 0.000 0.295 5 G C -1.282 173.620 174.900 0.003 0.000 1.456 5 G CA -0.336 44.767 45.100 0.004 0.000 1.050 5 G HN 1.386 nan 8.290 nan 0.000 0.525 6 I N -0.152 120.429 120.570 0.018 0.000 2.828 6 I HA 0.900 5.070 4.170 -0.000 0.000 0.302 6 I C -0.136 176.027 176.117 0.077 0.000 1.101 6 I CA -0.966 60.361 61.300 0.045 0.000 1.031 6 I CB 2.766 40.803 38.000 0.063 0.000 1.231 6 I HN 0.505 nan 8.210 nan 0.000 0.427 7 T N 2.974 117.590 114.554 0.103 0.000 2.918 7 T HA 0.793 5.143 4.350 -0.000 0.000 0.286 7 T C -0.390 174.402 174.700 0.153 0.000 1.026 7 T CA -0.567 61.586 62.100 0.088 0.000 1.031 7 T CB 1.919 70.803 68.868 0.027 0.000 1.046 7 T HN 0.709 nan 8.240 nan 0.000 0.479 8 L N 0.427 121.698 121.223 0.079 0.000 2.532 8 L HA 0.559 4.899 4.340 -0.000 0.000 0.245 8 L C 1.751 178.628 176.870 0.011 0.000 1.319 8 L CA -1.231 53.643 54.840 0.056 0.000 1.365 8 L CB 0.743 42.823 42.059 0.035 0.000 1.736 8 L HN 0.631 nan 8.230 nan 0.000 0.517 9 K N -0.079 120.317 120.400 -0.007 0.000 1.973 9 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 9 K C -0.089 176.495 176.600 -0.026 0.000 1.047 9 K CA 1.786 58.061 56.287 -0.020 0.000 0.937 9 K CB 0.179 32.666 32.500 -0.022 0.000 0.721 9 K HN 0.433 nan 8.250 nan 0.000 0.440 10 D N -0.715 119.673 120.400 -0.021 0.000 2.895 10 D HA 0.304 4.944 4.640 -0.000 0.000 0.350 10 D C -1.363 174.929 176.300 -0.014 0.000 1.389 10 D CA 0.036 54.021 54.000 -0.025 0.000 0.812 10 D CB 1.292 42.077 40.800 -0.025 0.000 1.164 10 D HN 0.239 nan 8.370 nan 0.000 0.455 11 A N -0.361 122.456 122.820 -0.006 0.000 2.606 11 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 11 A C -1.320 176.276 177.584 0.019 0.000 1.082 11 A CA -0.585 51.456 52.037 0.007 0.000 0.685 11 A CB 1.779 20.781 19.000 0.003 0.000 1.284 11 A HN -0.048 nan 8.150 nan 0.000 0.408 12 V N 1.395 121.325 119.914 0.027 0.000 2.638 12 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 12 V C -0.813 175.289 176.094 0.014 0.000 1.052 12 V CA -0.194 62.129 62.300 0.038 0.000 0.885 12 V CB 1.609 33.474 31.823 0.069 0.000 0.999 12 V HN 0.705 nan 8.190 nan 0.000 0.424 13 I N 5.265 125.844 120.570 0.015 0.000 2.436 13 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 13 I C -0.458 175.655 176.117 -0.007 0.000 1.010 13 I CA -0.379 60.914 61.300 -0.012 0.000 1.098 13 I CB 1.848 39.843 38.000 -0.009 0.000 1.266 13 I HN 0.400 nan 8.210 nan 0.000 0.434 14 M N 5.463 125.049 119.600 -0.024 0.000 2.395 14 M HA 0.800 5.280 4.480 -0.000 0.000 0.307 14 M C -0.762 175.526 176.300 -0.021 0.000 1.091 14 M CA -0.582 54.716 55.300 -0.003 0.000 0.919 14 M CB 2.509 35.131 32.600 0.036 0.000 1.662 14 M HN 0.667 nan 8.290 nan 0.000 0.440 15 A N 1.534 124.345 122.820 -0.015 0.000 2.515 15 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 15 A C -0.485 177.092 177.584 -0.012 0.000 1.059 15 A CA -0.549 51.475 52.037 -0.022 0.000 0.698 15 A CB 1.864 20.846 19.000 -0.031 0.000 1.289 15 A HN 0.860 nan 8.150 nan 0.000 0.404 16 T N -1.257 113.287 114.554 -0.016 0.000 2.742 16 T HA 0.841 5.191 4.350 -0.000 0.000 0.282 16 T C -0.436 174.255 174.700 -0.015 0.000 1.025 16 T CA -0.232 61.863 62.100 -0.009 0.000 1.020 16 T CB 1.523 70.387 68.868 -0.007 0.000 1.317 16 T HN 0.978 nan 8.240 nan 0.000 0.538 17 E N -0.376 119.819 120.200 -0.007 0.000 2.412 17 E HA 0.613 4.963 4.350 -0.000 0.000 0.255 17 E C -0.159 176.436 176.600 -0.009 0.000 0.933 17 E CA -1.161 55.233 56.400 -0.011 0.000 0.823 17 E CB 0.966 30.663 29.700 -0.005 0.000 1.352 17 E HN 0.526 nan 8.360 nan 0.000 0.406 18 R N -0.218 120.277 120.500 -0.008 0.000 2.629 18 R HA 0.277 4.617 4.340 -0.000 0.000 0.386 18 R C -0.111 176.194 176.300 0.009 0.000 1.071 18 R CA -0.333 55.763 56.100 -0.007 0.000 1.104 18 R CB 0.460 30.750 30.300 -0.017 0.000 1.370 18 R HN 0.429 nan 8.270 nan 0.000 0.574 19 R N 1.070 121.578 120.500 0.013 0.000 2.349 19 R HA 0.340 4.680 4.340 -0.000 0.000 0.299 19 R C -0.893 175.422 176.300 0.025 0.000 1.027 19 R CA -0.192 55.918 56.100 0.017 0.000 0.958 19 R CB 1.152 31.458 30.300 0.010 0.000 1.047 19 R HN -0.186 nan 8.270 nan 0.000 0.468 20 V N 4.192 124.122 119.914 0.028 0.000 2.443 20 V HA 0.307 4.427 4.120 -0.000 0.000 0.293 20 V C -0.372 175.699 176.094 -0.038 0.000 1.021 20 V CA -0.741 61.576 62.300 0.028 0.000 0.848 20 V CB 1.680 33.563 31.823 0.100 0.000 0.998 20 V HN 1.005 nan 8.190 nan 0.000 0.424 21 T N 2.907 117.441 114.554 -0.034 0.000 2.855 21 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 21 T C -0.389 174.277 174.700 -0.057 0.000 1.007 21 T CA -0.855 61.205 62.100 -0.067 0.000 1.009 21 T CB 1.725 70.586 68.868 -0.012 0.000 0.983 21 T HN 0.316 nan 8.240 nan 0.000 0.455 22 M N 2.766 122.310 119.600 -0.094 0.000 2.480 22 M HA 0.449 4.928 4.480 -0.000 0.000 0.320 22 M C 0.230 176.562 176.300 0.053 0.000 1.141 22 M CA -0.125 55.160 55.300 -0.026 0.000 1.102 22 M CB -0.682 31.889 32.600 -0.048 0.000 1.249 22 M HN 1.160 nan 8.290 nan 0.000 0.446 23 E N 2.169 122.400 120.200 0.051 0.000 2.585 23 E HA -0.283 4.067 4.350 -0.000 0.000 0.265 23 E C 0.335 176.981 176.600 0.077 0.000 1.290 23 E CA 1.770 58.211 56.400 0.069 0.000 1.362 23 E CB -0.712 29.038 29.700 0.082 0.000 1.958 23 E HN 0.803 nan 8.360 nan 0.000 0.594 24 N N 0.492 119.251 118.700 0.099 0.000 2.398 24 N HA 0.093 4.833 4.740 -0.000 0.000 0.188 24 N C 0.072 175.679 175.510 0.161 0.000 1.122 24 N CA 0.282 53.389 53.050 0.097 0.000 0.866 24 N CB 0.198 38.727 38.487 0.070 0.000 0.970 24 N HN 0.143 nan 8.380 nan 0.000 0.462 25 F N 2.169 122.110 119.950 -0.014 0.000 2.390 25 F HA 0.442 4.969 4.527 -0.000 0.000 0.361 25 F C -0.351 175.425 175.800 -0.039 0.000 1.124 25 F CA -2.617 55.367 58.000 -0.026 0.000 1.149 25 F CB 0.166 39.148 39.000 -0.030 0.000 1.160 25 F HN -0.075 nan 8.300 nan 0.000 0.501 26 I N 8.553 129.177 120.570 0.090 0.000 2.357 26 I HA -0.042 4.128 4.170 -0.000 0.000 0.300 26 I C 1.522 177.406 176.117 -0.390 0.000 1.159 26 I CA 0.047 61.274 61.300 -0.122 0.000 1.339 26 I CB 0.372 38.366 38.000 -0.011 0.000 1.458 26 I HN 0.685 nan 8.210 nan 0.000 0.577 27 M N 4.088 123.280 119.600 -0.680 0.000 2.156 27 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 27 M C 0.476 176.264 176.300 -0.854 0.000 1.067 27 M CA 1.537 56.260 55.300 -0.962 0.000 1.131 27 M CB -0.104 31.898 32.600 -0.998 0.000 1.368 27 M HN 0.510 nan 8.290 nan 0.000 0.416 28 H N -0.304 118.671 119.070 -0.159 0.000 2.667 28 H HA 0.281 4.837 4.556 -0.000 0.000 0.353 28 H C -0.089 175.204 175.328 -0.058 0.000 1.072 28 H CA -0.367 55.629 56.048 -0.086 0.000 1.214 28 H CB 1.159 30.882 29.762 -0.066 0.000 1.600 28 H HN 0.047 nan 8.280 nan 0.000 0.527 29 K N 0.900 121.344 120.400 0.074 0.000 2.444 29 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 29 K C 0.539 177.159 176.600 0.033 0.000 1.024 29 K CA 0.286 56.595 56.287 0.036 0.000 1.077 29 K CB 0.744 33.258 32.500 0.023 0.000 0.833 29 K HN 0.369 nan 8.250 nan 0.000 0.517 30 N N 0.790 119.517 118.700 0.045 0.000 2.622 30 N HA 0.066 4.806 4.740 -0.000 0.000 0.293 30 N C -0.581 174.922 175.510 -0.011 0.000 1.788 30 N CA -0.075 52.981 53.050 0.010 0.000 0.860 30 N CB 1.130 39.620 38.487 0.005 0.000 1.388 30 N HN 0.114 nan 8.380 nan 0.000 0.496 31 G N 0.514 109.313 108.800 -0.003 0.000 2.563 31 G HA2 0.250 4.210 3.960 -0.000 0.000 0.283 31 G HA3 0.250 4.210 3.960 -0.000 0.000 0.283 31 G C -0.420 174.455 174.900 -0.040 0.000 1.309 31 G CA -0.132 44.955 45.100 -0.022 0.000 1.022 31 G HN 0.167 nan 8.290 nan 0.000 0.501 32 K N -0.500 119.872 120.400 -0.046 0.000 2.463 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 32 K C -0.147 176.357 176.600 -0.160 0.000 0.942 32 K CA -0.584 55.606 56.287 -0.162 0.000 0.814 32 K CB 1.124 33.469 32.500 -0.257 0.000 1.122 32 K HN 0.395 nan 8.250 nan 0.000 0.425 33 K N 3.140 123.430 120.400 -0.184 0.000 2.438 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 33 K C -0.576 175.997 176.600 -0.045 0.000 1.081 33 K CA -0.364 55.918 56.287 -0.009 0.000 1.053 33 K CB 0.655 33.177 32.500 0.037 0.000 0.908 33 K HN 0.269 nan 8.250 nan 0.000 0.556 34 L N 0.793 121.832 121.223 -0.307 0.000 2.333 34 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 34 L C -1.581 175.052 176.870 -0.395 0.000 1.004 34 L CA -0.531 54.217 54.840 -0.153 0.000 0.820 34 L CB 0.740 42.760 42.059 -0.066 0.000 1.247 34 L HN -0.126 nan 8.230 nan 0.000 0.416 35 F N 2.613 122.597 119.950 0.057 0.000 2.578 35 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 35 F C -0.125 175.602 175.800 -0.122 0.000 1.094 35 F CA -0.521 57.466 58.000 -0.022 0.000 0.923 35 F CB 1.964 40.938 39.000 -0.043 0.000 1.230 35 F HN 0.474 nan 8.300 nan 0.000 0.450 36 Q N 3.824 123.504 119.800 -0.201 0.000 2.267 36 Q HA 0.436 4.776 4.340 -0.000 0.000 0.255 36 Q C 0.263 176.124 176.000 -0.230 0.000 0.923 36 Q CA -0.129 55.310 55.803 -0.606 0.000 0.925 36 Q CB 0.973 29.018 28.738 -1.155 0.000 1.195 36 Q HN 0.881 nan 8.270 nan 0.000 0.417 37 I N -0.557 119.917 120.570 -0.159 0.000 4.327 37 I HA 0.515 4.685 4.170 -0.000 0.000 0.331 37 I C -0.198 175.866 176.117 -0.088 0.000 1.348 37 I CA -0.296 60.949 61.300 -0.092 0.000 1.152 37 I CB 0.744 38.713 38.000 -0.053 0.000 1.151 37 I HN 0.394 nan 8.210 nan 0.000 0.410 38 D N 0.130 120.467 120.400 -0.106 0.000 2.921 38 D HA 0.297 4.937 4.640 -0.000 0.000 0.329 38 D C 0.716 176.925 176.300 -0.151 0.000 1.293 38 D CA -0.000 53.945 54.000 -0.091 0.000 0.964 38 D CB 1.781 42.559 40.800 -0.037 0.000 1.435 38 D HN -0.169 nan 8.370 nan 0.000 0.548 39 T N -0.453 113.973 114.554 -0.213 0.000 2.737 39 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 39 T C 0.648 175.023 174.700 -0.540 0.000 1.038 39 T CA 1.474 63.284 62.100 -0.483 0.000 1.144 39 T CB -0.201 68.207 68.868 -0.765 0.000 0.866 39 T HN 0.337 nan 8.240 nan 0.000 0.434 40 Y N 1.137 121.489 120.300 0.086 0.000 2.713 40 Y HA 0.416 4.966 4.550 -0.000 0.000 0.269 40 Y C 0.137 176.120 175.900 0.139 0.000 1.106 40 Y CA -0.831 57.345 58.100 0.125 0.000 1.174 40 Y CB 0.091 38.608 38.460 0.096 0.000 1.186 40 Y HN -0.018 nan 8.280 nan 0.000 0.555 41 T N -0.202 114.472 114.554 0.200 0.000 2.916 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.298 41 T C 0.152 174.946 174.700 0.157 0.000 1.031 41 T CA -0.814 61.389 62.100 0.171 0.000 0.993 41 T CB 1.965 70.884 68.868 0.085 0.000 1.045 41 T HN 0.350 nan 8.240 nan 0.000 0.454 42 G N 1.390 110.327 108.800 0.229 0.000 2.569 42 G HA2 0.776 4.736 3.960 -0.000 0.000 0.300 42 G HA3 0.776 4.736 3.960 -0.000 0.000 0.300 42 G C -1.532 173.476 174.900 0.180 0.000 1.269 42 G CA -0.756 44.493 45.100 0.248 0.000 0.959 42 G HN 0.696 nan 8.290 nan 0.000 0.478 43 M N 1.373 121.082 119.600 0.180 0.000 2.386 43 M HA 0.513 4.993 4.480 -0.000 0.000 0.293 43 M C -0.431 175.987 176.300 0.196 0.000 1.120 43 M CA -0.648 54.742 55.300 0.150 0.000 0.909 43 M CB 2.489 35.145 32.600 0.094 0.000 1.661 43 M HN 0.730 nan 8.290 nan 0.000 0.452 44 T N 2.662 117.307 114.554 0.151 0.000 2.888 44 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 44 T C -0.563 174.216 174.700 0.131 0.000 1.017 44 T CA -0.783 61.406 62.100 0.149 0.000 1.022 44 T CB 1.178 70.106 68.868 0.100 0.000 1.013 44 T HN 0.651 nan 8.240 nan 0.000 0.465 45 I N 0.105 120.764 120.570 0.147 0.000 2.465 45 I HA 0.923 5.093 4.170 -0.000 0.000 0.291 45 I C -0.509 175.661 176.117 0.088 0.000 1.014 45 I CA -1.381 59.983 61.300 0.107 0.000 1.093 45 I CB 1.701 39.769 38.000 0.114 0.000 1.267 45 I HN 0.962 nan 8.210 nan 0.000 0.431 46 A N 3.924 126.784 122.820 0.066 0.000 2.498 46 A HA 1.045 5.365 4.320 -0.000 0.000 0.298 46 A C 0.056 177.671 177.584 0.052 0.000 1.075 46 A CA -0.164 51.909 52.037 0.060 0.000 0.714 46 A CB 1.210 20.247 19.000 0.061 0.000 1.299 46 A HN 2.022 nan 8.150 nan 0.000 0.407 47 G N -0.793 108.036 108.800 0.049 0.000 2.428 47 G HA2 0.355 4.315 3.960 -0.000 0.000 0.202 47 G HA3 0.355 4.315 3.960 -0.000 0.000 0.202 47 G C -0.794 174.130 174.900 0.040 0.000 1.247 47 G CA -0.294 44.832 45.100 0.043 0.000 1.020 47 G HN 1.995 nan 8.290 nan 0.000 0.529 48 L N 1.199 122.445 121.223 0.038 0.000 2.534 48 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 48 L C 2.002 178.890 176.870 0.031 0.000 1.178 48 L CA 0.893 55.752 54.840 0.033 0.000 0.907 48 L CB 0.954 43.031 42.059 0.029 0.000 1.164 48 L HN 0.921 nan 8.230 nan 0.000 0.482 49 V N 5.105 125.037 119.914 0.030 0.000 2.295 49 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 49 V C 2.261 178.362 176.094 0.011 0.000 1.049 49 V CA 1.914 64.231 62.300 0.030 0.000 1.024 49 V CB -1.860 29.985 31.823 0.038 0.000 0.648 49 V HN 0.987 nan 8.190 nan 0.000 0.447 50 G N 0.125 108.930 108.800 0.009 0.000 2.491 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 50 G C 1.280 176.174 174.900 -0.010 0.000 1.180 50 G CA 1.338 46.436 45.100 -0.003 0.000 0.774 50 G HN 0.502 nan 8.290 nan 0.000 0.562 51 D N 0.789 121.201 120.400 0.021 0.000 2.097 51 D HA -0.010 4.630 4.640 -0.000 0.000 0.195 51 D C 2.884 179.180 176.300 -0.007 0.000 0.989 51 D CA 1.234 55.281 54.000 0.078 0.000 0.827 51 D CB -0.576 40.312 40.800 0.147 0.000 0.966 51 D HN 0.283 nan 8.370 nan 0.000 0.456 52 A N 0.886 123.691 122.820 -0.025 0.000 1.892 52 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 52 A C 2.146 179.631 177.584 -0.164 0.000 1.188 52 A CA 1.813 53.805 52.037 -0.075 0.000 0.631 52 A CB -0.747 18.244 19.000 -0.015 0.000 0.822 52 A HN 0.254 nan 8.150 nan 0.000 0.447 53 Q N -0.657 119.057 119.800 -0.142 0.000 2.050 53 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 53 Q C 2.173 178.021 176.000 -0.254 0.000 0.980 53 Q CA 1.676 57.355 55.803 -0.208 0.000 0.840 53 Q CB -0.431 28.238 28.738 -0.116 0.000 0.898 53 Q HN 0.478 nan 8.270 nan 0.000 0.424 54 V N 1.300 121.074 119.914 -0.232 0.000 2.324 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 54 V C 2.178 177.911 176.094 -0.601 0.000 1.060 54 V CA 1.708 63.787 62.300 -0.368 0.000 1.042 54 V CB -0.514 31.114 31.823 -0.326 0.000 0.650 54 V HN 0.356 nan 8.190 nan 0.000 0.450 55 L N -0.942 119.975 121.223 -0.510 0.000 2.156 55 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 55 L C 2.415 179.091 176.870 -0.322 0.000 1.095 55 L CA 0.765 55.310 54.840 -0.491 0.000 0.770 55 L CB -0.456 41.333 42.059 -0.451 0.000 0.914 55 L HN 0.187 nan 8.230 nan 0.000 0.439 56 V N -0.052 119.651 119.914 -0.352 0.000 2.295 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 56 V C 2.628 178.563 176.094 -0.265 0.000 1.049 56 V CA 1.762 63.825 62.300 -0.395 0.000 1.024 56 V CB -0.559 30.793 31.823 -0.785 0.000 0.648 56 V HN 0.422 nan 8.190 nan 0.000 0.447 57 R N -1.214 119.154 120.500 -0.220 0.000 2.073 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 57 R C 2.354 178.694 176.300 0.067 0.000 1.134 57 R CA 1.941 57.994 56.100 -0.078 0.000 0.952 57 R CB -0.547 29.728 30.300 -0.041 0.000 0.850 57 R HN 0.564 nan 8.270 nan 0.000 0.433 58 Y N -0.006 120.221 120.300 -0.121 0.000 2.165 58 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 58 Y C 2.641 178.480 175.900 -0.100 0.000 1.155 58 Y CA 0.273 58.314 58.100 -0.099 0.000 1.164 58 Y CB -0.042 38.351 38.460 -0.112 0.000 0.978 58 Y HN 0.040 nan 8.280 nan 0.000 0.513 59 M N 0.371 119.999 119.600 0.047 0.000 2.077 59 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 59 M C 1.969 178.251 176.300 -0.030 0.000 1.070 59 M CA 1.547 56.835 55.300 -0.020 0.000 1.125 59 M CB -1.032 31.526 32.600 -0.069 0.000 1.339 59 M HN 0.135 nan 8.290 nan 0.000 0.409 60 K N 0.089 120.462 120.400 -0.046 0.000 2.034 60 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 60 K C 2.053 178.640 176.600 -0.022 0.000 1.051 60 K CA 1.938 58.199 56.287 -0.043 0.000 0.931 60 K CB -0.409 32.059 32.500 -0.053 0.000 0.715 60 K HN 0.333 nan 8.250 nan 0.000 0.446 61 A N 1.513 124.329 122.820 -0.007 0.000 1.841 61 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 61 A C 2.120 179.700 177.584 -0.007 0.000 1.199 61 A CA 2.052 54.085 52.037 -0.007 0.000 0.621 61 A CB -0.616 18.380 19.000 -0.006 0.000 0.835 61 A HN 0.341 nan 8.150 nan 0.000 0.445 62 E N 0.056 120.251 120.200 -0.008 0.000 2.268 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 62 E C 1.698 178.316 176.600 0.029 0.000 0.995 62 E CA 0.897 57.297 56.400 0.000 0.000 0.836 62 E CB -0.374 29.315 29.700 -0.018 0.000 0.763 62 E HN 0.612 nan 8.360 nan 0.000 0.491 63 L N -0.099 121.126 121.223 0.005 0.000 2.209 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 63 L C 2.493 179.392 176.870 0.048 0.000 1.094 63 L CA 1.056 55.900 54.840 0.007 0.000 0.790 63 L CB -0.287 41.746 42.059 -0.043 0.000 0.932 63 L HN 0.226 nan 8.230 nan 0.000 0.447 64 E N 0.739 120.953 120.200 0.023 0.000 2.106 64 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 64 E C 2.216 178.840 176.600 0.041 0.000 0.984 64 E CA 0.924 57.337 56.400 0.022 0.000 0.806 64 E CB 0.095 29.794 29.700 -0.001 0.000 0.750 64 E HN 0.274 nan 8.360 nan 0.000 0.458 65 L N 0.215 121.463 121.223 0.042 0.000 2.093 65 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 65 L C 2.145 179.048 176.870 0.055 0.000 1.085 65 L CA 1.594 56.453 54.840 0.031 0.000 0.755 65 L CB -0.625 41.442 42.059 0.014 0.000 0.904 65 L HN 0.252 nan 8.230 nan 0.000 0.435 66 Y N 0.267 120.552 120.300 -0.026 0.000 2.145 66 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 66 Y C 2.902 178.794 175.900 -0.014 0.000 1.145 66 Y CA 2.171 60.258 58.100 -0.021 0.000 1.148 66 Y CB -0.188 38.258 38.460 -0.022 0.000 0.981 66 Y HN 0.157 nan 8.280 nan 0.000 0.507 67 R N 0.054 120.689 120.500 0.225 0.000 2.105 67 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 67 R C 2.053 178.375 176.300 0.038 0.000 1.135 67 R CA 1.912 58.099 56.100 0.146 0.000 0.967 67 R CB -0.396 29.967 30.300 0.105 0.000 0.861 67 R HN 0.458 nan 8.270 nan 0.000 0.442 68 L N -0.127 121.102 121.223 0.009 0.000 2.109 68 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 68 L C 2.418 179.257 176.870 -0.051 0.000 1.086 68 L CA 1.198 56.028 54.840 -0.016 0.000 0.760 68 L CB -0.384 41.666 42.059 -0.014 0.000 0.910 68 L HN 0.252 nan 8.230 nan 0.000 0.437 69 Q N -0.241 119.504 119.800 -0.092 0.000 2.230 69 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 69 Q C 1.950 177.846 176.000 -0.173 0.000 0.963 69 Q CA 1.070 56.792 55.803 -0.136 0.000 0.866 69 Q CB 0.168 28.798 28.738 -0.181 0.000 0.931 69 Q HN 0.291 nan 8.270 nan 0.000 0.452 70 R N -0.670 119.704 120.500 -0.209 0.000 2.344 70 R HA 0.207 4.547 4.340 -0.000 0.000 0.209 70 R C 0.031 176.293 176.300 -0.063 0.000 0.886 70 R CA -0.004 55.979 56.100 -0.196 0.000 1.040 70 R CB 0.583 30.658 30.300 -0.375 0.000 1.114 70 R HN -0.001 nan 8.270 nan 0.000 0.547 71 R N -0.799 119.685 120.500 -0.026 0.000 3.847 71 R HA -0.156 4.183 4.340 -0.000 0.000 0.304 71 R C -0.500 175.830 176.300 0.051 0.000 1.203 71 R CA 1.154 57.263 56.100 0.015 0.000 0.835 71 R CB -2.262 28.042 30.300 0.006 0.000 1.253 71 R HN 0.226 nan 8.270 nan 0.000 0.516 72 V N -3.061 116.905 119.914 0.087 0.000 3.078 72 V HA 0.572 4.692 4.120 -0.000 0.000 0.311 72 V C -0.228 175.984 176.094 0.198 0.000 1.138 72 V CA -1.275 61.103 62.300 0.131 0.000 1.007 72 V CB 2.395 34.292 31.823 0.123 0.000 1.045 72 V HN 0.177 nan 8.190 nan 0.000 0.432 73 N N 2.610 121.416 118.700 0.177 0.000 2.530 73 N HA 0.409 5.149 4.740 -0.000 0.000 0.273 73 N C -0.089 175.476 175.510 0.091 0.000 1.173 73 N CA -0.302 52.840 53.050 0.154 0.000 0.967 73 N CB 0.847 39.434 38.487 0.166 0.000 1.109 73 N HN 0.945 nan 8.380 nan 0.000 0.453 74 M N 2.750 122.291 119.600 -0.098 0.000 2.269 74 M HA 0.106 4.586 4.480 -0.000 0.000 0.350 74 M C -2.170 174.014 176.300 -0.194 0.000 1.429 74 M CA -1.039 53.996 55.300 -0.442 0.000 1.063 74 M CB 0.419 32.554 32.600 -0.775 0.000 1.841 74 M HN 0.329 nan 8.290 nan 0.000 0.455 75 P HA -0.099 nan 4.420 nan 0.000 0.264 75 P C 0.597 177.806 177.300 -0.151 0.000 1.179 75 P CA -0.114 62.928 63.100 -0.097 0.000 0.763 75 P CB 0.290 31.938 31.700 -0.087 0.000 0.806 76 I N 2.015 122.519 120.570 -0.110 0.000 2.286 76 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 76 I C 2.025 177.941 176.117 -0.336 0.000 1.115 76 I CA 1.676 62.903 61.300 -0.121 0.000 1.392 76 I CB -1.165 36.868 38.000 0.055 0.000 1.065 76 I HN 0.561 nan 8.210 nan 0.000 0.418 77 E N 1.077 121.064 120.200 -0.355 0.000 2.153 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 77 E C 2.305 178.647 176.600 -0.429 0.000 0.988 77 E CA 1.211 57.307 56.400 -0.507 0.000 0.811 77 E CB 0.128 29.725 29.700 -0.172 0.000 0.746 77 E HN 0.445 nan 8.360 nan 0.000 0.466 78 A N 0.323 122.968 122.820 -0.292 0.000 1.898 78 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 78 A C 2.373 179.787 177.584 -0.283 0.000 1.181 78 A CA 1.219 53.106 52.037 -0.250 0.000 0.620 78 A CB -0.614 18.247 19.000 -0.231 0.000 0.819 78 A HN 0.210 nan 8.150 nan 0.000 0.442 79 V N -0.021 119.709 119.914 -0.307 0.000 2.287 79 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 79 V C 3.070 178.996 176.094 -0.281 0.000 1.053 79 V CA 2.151 64.293 62.300 -0.262 0.000 1.027 79 V CB -1.236 30.461 31.823 -0.210 0.000 0.646 79 V HN 0.626 nan 8.190 nan 0.000 0.447 80 A N -0.451 122.103 122.820 -0.443 0.000 1.902 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 80 A C 2.391 179.799 177.584 -0.295 0.000 1.181 80 A CA 2.465 54.225 52.037 -0.461 0.000 0.623 80 A CB -1.001 17.401 19.000 -0.997 0.000 0.818 80 A HN 0.518 nan 8.150 nan 0.000 0.443 81 T N 0.221 114.602 114.554 -0.289 0.000 2.746 81 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 81 T C 1.816 176.444 174.700 -0.120 0.000 1.039 81 T CA 1.466 63.466 62.100 -0.166 0.000 1.142 81 T CB -0.390 68.394 68.868 -0.140 0.000 0.866 81 T HN 0.296 nan 8.240 nan 0.000 0.444 82 L N 0.978 122.120 121.223 -0.134 0.000 1.989 82 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 82 L C 2.195 179.018 176.870 -0.079 0.000 1.071 82 L CA 1.636 56.420 54.840 -0.094 0.000 0.749 82 L CB -0.831 41.165 42.059 -0.105 0.000 0.890 82 L HN 0.245 nan 8.230 nan 0.000 0.431 83 L N -1.526 119.636 121.223 -0.101 0.000 2.046 83 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 83 L C 2.591 179.424 176.870 -0.061 0.000 1.077 83 L CA 1.300 56.088 54.840 -0.087 0.000 0.747 83 L CB -0.618 41.382 42.059 -0.100 0.000 0.896 83 L HN 0.255 nan 8.230 nan 0.000 0.432 84 S N -0.040 115.623 115.700 -0.062 0.000 2.368 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 84 S C 1.777 176.364 174.600 -0.022 0.000 1.044 84 S CA 1.704 59.882 58.200 -0.037 0.000 1.062 84 S CB -0.272 62.904 63.200 -0.041 0.000 0.931 84 S HN 0.463 nan 8.310 nan 0.000 0.440 85 N N 0.601 119.286 118.700 -0.024 0.000 2.188 85 N HA 0.040 4.780 4.740 -0.000 0.000 0.184 85 N C 1.740 177.259 175.510 0.014 0.000 1.018 85 N CA 0.956 54.003 53.050 -0.007 0.000 0.858 85 N CB -0.315 38.166 38.487 -0.010 0.000 0.989 85 N HN 0.447 nan 8.380 nan 0.000 0.426 86 M N 0.019 119.628 119.600 0.014 0.000 2.086 86 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 86 M C 1.624 177.988 176.300 0.106 0.000 1.067 86 M CA 1.224 56.557 55.300 0.055 0.000 1.116 86 M CB -0.207 32.402 32.600 0.016 0.000 1.348 86 M HN 0.027 nan 8.290 nan 0.000 0.407 87 L N 0.352 121.615 121.223 0.066 0.000 2.109 87 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 87 L C 2.217 179.128 176.870 0.069 0.000 1.086 87 L CA 1.533 56.443 54.840 0.117 0.000 0.760 87 L CB -1.239 40.854 42.059 0.057 0.000 0.910 87 L HN 0.391 nan 8.230 nan 0.000 0.437 88 N N -0.363 118.351 118.700 0.024 0.000 2.142 88 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 88 N C 1.835 177.343 175.510 -0.003 0.000 1.023 88 N CA 1.098 54.141 53.050 -0.012 0.000 0.852 88 N CB 0.142 38.619 38.487 -0.016 0.000 0.998 88 N HN 0.400 nan 8.380 nan 0.000 0.424 89 Q N -0.010 119.807 119.800 0.028 0.000 2.156 89 Q HA -0.156 4.184 4.340 -0.000 0.000 0.211 89 Q C 1.354 177.378 176.000 0.039 0.000 0.995 89 Q CA 1.903 57.729 55.803 0.039 0.000 0.877 89 Q CB 0.055 28.826 28.738 0.055 0.000 0.920 89 Q HN 0.406 nan 8.270 nan 0.000 0.416 90 V N -1.577 118.365 119.914 0.046 0.000 2.993 90 V HA 0.151 4.271 4.120 -0.000 0.000 0.377 90 V C 1.130 177.208 176.094 -0.028 0.000 1.318 90 V CA -0.003 62.309 62.300 0.019 0.000 1.312 90 V CB -0.146 31.677 31.823 -0.000 0.000 1.342 90 V HN 0.279 nan 8.190 nan 0.000 0.544 91 K N 0.046 120.391 120.400 -0.091 0.000 2.113 91 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 91 K C 1.416 177.862 176.600 -0.257 0.000 1.047 91 K CA 2.136 58.292 56.287 -0.217 0.000 0.928 91 K CB -0.622 31.656 32.500 -0.371 0.000 0.716 91 K HN 0.564 nan 8.250 nan 0.000 0.446 92 Y N 0.172 120.469 120.300 -0.004 0.000 2.490 92 Y HA 0.225 4.775 4.550 -0.000 0.000 0.281 92 Y C 0.960 176.845 175.900 -0.025 0.000 1.174 92 Y CA -0.047 58.046 58.100 -0.011 0.000 1.295 92 Y CB 0.450 38.906 38.460 -0.007 0.000 1.062 92 Y HN 0.002 nan 8.280 nan 0.000 0.522 93 M N 1.187 120.818 119.600 0.052 0.000 3.600 93 M HA 0.235 4.715 4.480 -0.000 0.000 0.397 93 M C -2.831 173.407 176.300 -0.102 0.000 1.860 93 M CA -1.388 53.904 55.300 -0.014 0.000 0.514 93 M CB 1.206 33.794 32.600 -0.020 0.000 1.473 93 M HN -0.146 nan 8.290 nan 0.000 0.485 94 P HA 0.241 nan 4.420 nan 0.000 0.278 94 P C -1.214 175.986 177.300 -0.166 0.000 1.266 94 P CA -0.137 62.902 63.100 -0.102 0.000 0.807 94 P CB 0.518 32.201 31.700 -0.029 0.000 1.094 95 Y N -0.059 120.226 120.300 -0.024 0.000 2.436 95 Y HA 0.213 4.763 4.550 -0.000 0.000 0.336 95 Y C 1.327 177.211 175.900 -0.026 0.000 1.049 95 Y CA 0.038 58.118 58.100 -0.034 0.000 1.294 95 Y CB 0.230 38.661 38.460 -0.049 0.000 1.179 95 Y HN 0.044 nan 8.280 nan 0.000 0.520 96 M N 6.294 125.953 119.600 0.098 0.000 3.176 96 M HA 0.307 4.787 4.480 -0.000 0.000 0.284 96 M C -0.940 175.397 176.300 0.061 0.000 1.392 96 M CA -0.369 54.966 55.300 0.059 0.000 1.520 96 M CB -0.406 32.214 32.600 0.033 0.000 1.100 96 M HN 0.480 nan 8.290 nan 0.000 0.555 97 V N -0.993 118.960 119.914 0.064 0.000 3.160 97 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 97 V C -1.110 175.009 176.094 0.041 0.000 1.181 97 V CA -0.848 61.481 62.300 0.049 0.000 1.047 97 V CB 2.451 34.297 31.823 0.037 0.000 1.068 97 V HN 0.571 nan 8.190 nan 0.000 0.441 98 Q N 1.222 121.046 119.800 0.040 0.000 2.275 98 Q HA 0.654 4.994 4.340 -0.000 0.000 0.266 98 Q C -1.828 174.200 176.000 0.047 0.000 1.002 98 Q CA -0.444 55.386 55.803 0.045 0.000 0.761 98 Q CB 2.308 31.079 28.738 0.054 0.000 1.255 98 Q HN 0.794 nan 8.270 nan 0.000 0.446 99 L N 3.639 124.888 121.223 0.043 0.000 2.334 99 L HA 0.610 4.950 4.340 -0.000 0.000 0.276 99 L C -0.659 176.253 176.870 0.070 0.000 1.014 99 L CA -0.842 54.025 54.840 0.045 0.000 0.815 99 L CB 1.501 43.567 42.059 0.013 0.000 1.268 99 L HN 0.403 nan 8.230 nan 0.000 0.428 100 L N 3.434 124.707 121.223 0.083 0.000 2.322 100 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 100 L C -0.742 176.195 176.870 0.113 0.000 1.014 100 L CA -0.779 54.123 54.840 0.104 0.000 0.815 100 L CB 2.262 44.378 42.059 0.095 0.000 1.247 100 L HN 0.274 nan 8.230 nan 0.000 0.421 101 V N 2.373 122.374 119.914 0.144 0.000 2.378 101 V HA 0.688 4.808 4.120 -0.000 0.000 0.288 101 V C 0.319 176.538 176.094 0.207 0.000 1.016 101 V CA -0.392 61.992 62.300 0.140 0.000 0.840 101 V CB 1.571 33.438 31.823 0.074 0.000 0.994 101 V HN 0.881 nan 8.190 nan 0.000 0.431 102 G N 2.383 111.294 108.800 0.184 0.000 2.524 102 G HA2 0.883 4.843 3.960 -0.000 0.000 0.310 102 G HA3 0.883 4.843 3.960 -0.000 0.000 0.310 102 G C -0.343 174.680 174.900 0.205 0.000 1.279 102 G CA -0.192 45.028 45.100 0.199 0.000 0.974 102 G HN 1.188 nan 8.290 nan 0.000 0.484 103 G N -0.573 108.359 108.800 0.220 0.000 2.320 103 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 103 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 103 G C -1.886 173.148 174.900 0.224 0.000 1.306 103 G CA -0.741 44.493 45.100 0.224 0.000 0.836 103 G HN 0.630 nan 8.290 nan 0.000 0.517 104 I N 1.995 122.689 120.570 0.206 0.000 2.418 104 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 104 I C -0.133 176.049 176.117 0.108 0.000 1.008 104 I CA -0.465 60.911 61.300 0.127 0.000 1.104 104 I CB 1.331 39.331 38.000 -0.001 0.000 1.264 104 I HN 0.871 nan 8.210 nan 0.000 0.438 105 D N 3.261 123.750 120.400 0.148 0.000 3.180 105 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 105 D C 1.524 177.848 176.300 0.039 0.000 1.252 105 D CA 0.602 54.652 54.000 0.084 0.000 1.287 105 D CB -0.329 40.529 40.800 0.097 0.000 0.919 105 D HN 0.448 nan 8.370 nan 0.000 0.186 106 T N -2.127 112.475 114.554 0.079 0.000 2.857 106 T HA 0.351 4.701 4.350 -0.000 0.000 0.266 106 T C 0.963 175.680 174.700 0.027 0.000 1.048 106 T CA 0.761 62.887 62.100 0.044 0.000 1.139 106 T CB -0.434 68.467 68.868 0.056 0.000 0.874 106 T HN 0.513 nan 8.240 nan 0.000 0.455 107 A N 1.641 124.494 122.820 0.055 0.000 2.464 107 A HA 0.875 5.195 4.320 -0.000 0.000 0.268 107 A C -2.902 174.603 177.584 -0.130 0.000 1.244 107 A CA -2.179 49.812 52.037 -0.075 0.000 0.871 107 A CB 0.894 19.799 19.000 -0.157 0.000 1.400 107 A HN 0.315 nan 8.150 nan 0.000 0.455 108 P HA 0.600 nan 4.420 nan 0.000 0.285 108 P C -1.428 175.611 177.300 -0.435 0.000 1.269 108 P CA -0.057 62.937 63.100 -0.176 0.000 0.844 108 P CB 1.091 32.737 31.700 -0.089 0.000 1.094 109 H N -1.096 118.008 119.070 0.057 0.000 3.085 109 H HA 0.385 4.941 4.556 -0.000 0.000 0.356 109 H C -1.335 174.029 175.328 0.060 0.000 1.178 109 H CA -0.633 55.436 56.048 0.035 0.000 1.214 109 H CB 1.891 31.750 29.762 0.161 0.000 1.881 109 H HN 0.066 nan 8.280 nan 0.000 0.538 110 V N 3.501 123.452 119.914 0.061 0.000 2.577 110 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 110 V C -0.845 175.212 176.094 -0.062 0.000 1.042 110 V CA -0.599 61.747 62.300 0.078 0.000 0.872 110 V CB 1.688 33.531 31.823 0.034 0.000 0.998 110 V HN 0.479 nan 8.190 nan 0.000 0.423 111 F N 2.020 122.004 119.950 0.056 0.000 2.532 111 F HA 0.664 5.191 4.527 -0.000 0.000 0.321 111 F C 0.415 176.235 175.800 0.033 0.000 1.089 111 F CA -0.382 57.639 58.000 0.036 0.000 0.926 111 F CB 2.348 41.358 39.000 0.017 0.000 1.168 111 F HN 0.424 nan 8.300 nan 0.000 0.459 112 S N 3.895 119.724 115.700 0.215 0.000 2.478 112 S HA 0.813 5.283 4.470 -0.000 0.000 0.312 112 S C -1.011 173.666 174.600 0.129 0.000 1.094 112 S CA -0.386 57.899 58.200 0.142 0.000 1.081 112 S CB 0.322 63.586 63.200 0.107 0.000 1.007 112 S HN 0.479 nan 8.310 nan 0.000 0.475 113 I N 4.212 124.838 120.570 0.093 0.000 2.466 113 I HA 0.355 4.524 4.170 -0.000 0.000 0.289 113 I C -0.657 175.485 176.117 0.042 0.000 1.026 113 I CA -0.787 60.549 61.300 0.061 0.000 1.078 113 I CB 2.131 40.151 38.000 0.033 0.000 1.249 113 I HN 0.671 nan 8.210 nan 0.000 0.429 114 D N 4.887 125.307 120.400 0.033 0.000 2.432 114 D HA 0.447 5.087 4.640 -0.000 0.000 0.258 114 D C 0.953 177.265 176.300 0.021 0.000 1.146 114 D CA -0.706 53.309 54.000 0.027 0.000 1.015 114 D CB 1.129 41.941 40.800 0.020 0.000 1.107 114 D HN 0.487 nan 8.370 nan 0.000 0.529 115 A N -0.460 122.373 122.820 0.022 0.000 2.216 115 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 115 A C 1.713 179.306 177.584 0.013 0.000 1.160 115 A CA 1.147 53.203 52.037 0.032 0.000 0.725 115 A CB -0.902 18.118 19.000 0.032 0.000 0.784 115 A HN 0.638 nan 8.150 nan 0.000 0.472 116 A N -2.045 120.769 122.820 -0.010 0.000 2.430 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 116 A C 1.532 179.101 177.584 -0.026 0.000 1.254 116 A CA 0.904 52.917 52.037 -0.041 0.000 0.914 116 A CB -0.542 18.418 19.000 -0.067 0.000 0.998 116 A HN 1.720 nan 8.150 nan 0.000 0.515 117 G N -1.080 107.717 108.800 -0.005 0.000 2.136 117 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.242 117 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.242 117 G C 0.642 175.542 174.900 -0.001 0.000 0.989 117 G CA 0.122 45.220 45.100 -0.004 0.000 0.682 117 G HN 1.409 nan 8.290 nan 0.000 0.522 118 G N -0.106 108.696 108.800 0.005 0.000 2.364 118 G HA2 0.559 4.519 3.960 -0.000 0.000 0.267 118 G HA3 0.559 4.519 3.960 -0.000 0.000 0.267 118 G C 0.108 175.030 174.900 0.037 0.000 1.233 118 G CA 0.972 46.081 45.100 0.016 0.000 0.885 118 G HN 1.258 nan 8.290 nan 0.000 0.490 119 S N 1.063 116.797 115.700 0.057 0.000 2.500 119 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 119 S C -0.795 173.905 174.600 0.166 0.000 1.092 119 S CA -0.590 57.679 58.200 0.116 0.000 1.030 119 S CB 1.713 64.965 63.200 0.086 0.000 1.031 119 S HN 0.580 nan 8.310 nan 0.000 0.483 120 V N 4.074 124.106 119.914 0.196 0.000 2.733 120 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 120 V C -0.448 175.637 176.094 -0.015 0.000 1.084 120 V CA -0.803 61.559 62.300 0.102 0.000 0.905 120 V CB 1.910 33.754 31.823 0.035 0.000 1.010 120 V HN 0.960 nan 8.190 nan 0.000 0.424 121 E N 2.593 122.656 120.200 -0.228 0.000 2.249 121 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 121 E C -1.355 175.068 176.600 -0.295 0.000 1.016 121 E CA -0.263 55.787 56.400 -0.584 0.000 0.830 121 E CB 1.497 30.693 29.700 -0.840 0.000 1.081 121 E HN 0.750 nan 8.360 nan 0.000 0.395 122 D N 1.690 121.933 120.400 -0.261 0.000 2.610 122 D HA 0.218 4.858 4.640 -0.000 0.000 0.271 122 D C 0.618 176.786 176.300 -0.219 0.000 1.174 122 D CA -0.582 53.291 54.000 -0.213 0.000 0.949 122 D CB 1.209 41.900 40.800 -0.183 0.000 1.430 122 D HN 0.487 nan 8.370 nan 0.000 0.467 123 I N -1.434 118.974 120.570 -0.269 0.000 3.226 123 I HA 0.232 4.401 4.170 -0.000 0.000 0.277 123 I C -0.333 175.662 176.117 -0.203 0.000 1.243 123 I CA 0.416 61.590 61.300 -0.210 0.000 1.459 123 I CB -0.174 37.732 38.000 -0.157 0.000 1.093 123 I HN 0.259 nan 8.210 nan 0.000 0.453 124 Y N 0.047 120.210 120.300 -0.229 0.000 2.609 124 Y HA 0.887 5.437 4.550 -0.000 0.000 0.336 124 Y C -0.980 174.826 175.900 -0.157 0.000 1.129 124 Y CA -1.742 56.205 58.100 -0.254 0.000 1.040 124 Y CB 0.614 38.803 38.460 -0.451 0.000 1.310 124 Y HN 0.040 nan 8.280 nan 0.000 0.460 125 A N 1.084 123.950 122.820 0.078 0.000 2.604 125 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 125 A C -1.463 176.056 177.584 -0.108 0.000 1.067 125 A CA -0.217 51.854 52.037 0.057 0.000 0.683 125 A CB 1.619 20.677 19.000 0.097 0.000 1.281 125 A HN 1.236 nan 8.150 nan 0.000 0.407 126 S N -0.355 115.258 115.700 -0.145 0.000 2.569 126 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 126 S C -0.496 174.176 174.600 0.120 0.000 1.111 126 S CA 0.354 58.493 58.200 -0.101 0.000 0.887 126 S CB 1.685 64.700 63.200 -0.309 0.000 1.095 126 S HN 2.005 nan 8.310 nan 0.000 0.476 127 T N -0.138 114.467 114.554 0.086 0.000 2.883 127 T HA 0.890 5.240 4.350 -0.000 0.000 0.301 127 T C 0.220 174.972 174.700 0.087 0.000 1.158 127 T CA -0.081 62.081 62.100 0.104 0.000 1.007 127 T CB 0.797 69.717 68.868 0.088 0.000 1.186 127 T HN 2.000 nan 8.240 nan 0.000 0.499 128 G N 0.832 109.683 108.800 0.085 0.000 2.663 128 G HA2 0.064 4.024 3.960 -0.000 0.000 0.686 128 G HA3 0.064 4.024 3.960 -0.000 0.000 0.686 128 G C 0.676 175.629 174.900 0.089 0.000 1.288 128 G CA 0.371 45.518 45.100 0.079 0.000 0.836 128 G HN 1.925 nan 8.290 nan 0.000 0.584 129 S N -1.005 114.748 115.700 0.089 0.000 2.419 129 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 129 S C 2.312 177.011 174.600 0.165 0.000 1.019 129 S CA 2.038 60.300 58.200 0.105 0.000 0.982 129 S CB -0.178 63.082 63.200 0.100 0.000 0.789 129 S HN 2.153 nan 8.310 nan 0.000 0.490 130 G N 1.282 110.195 108.800 0.189 0.000 2.985 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.209 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.209 130 G C 1.423 176.489 174.900 0.277 0.000 1.165 130 G CA 0.478 45.771 45.100 0.322 0.000 0.776 130 G HN 0.692 nan 8.290 nan 0.000 0.541 131 S N 1.701 117.496 115.700 0.158 0.000 2.399 131 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 131 S C 0.206 174.922 174.600 0.193 0.000 1.022 131 S CA 1.140 59.437 58.200 0.162 0.000 0.983 131 S CB -0.828 62.493 63.200 0.202 0.000 0.803 131 S HN 0.285 nan 8.310 nan 0.000 0.480 132 P HA 0.076 nan 4.420 nan 0.000 0.221 132 P C 0.839 178.043 177.300 -0.160 0.000 1.150 132 P CA 0.746 63.779 63.100 -0.112 0.000 0.800 132 P CB -0.266 31.211 31.700 -0.371 0.000 0.787 133 F N -0.788 119.212 119.950 0.083 0.000 2.206 133 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 133 F C 2.397 178.212 175.800 0.026 0.000 1.090 133 F CA 0.859 58.887 58.000 0.047 0.000 1.323 133 F CB -1.763 37.252 39.000 0.025 0.000 1.028 133 F HN -0.281 nan 8.300 nan 0.000 0.492 134 V N -0.938 119.078 119.914 0.169 0.000 2.295 134 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 134 V C 2.096 178.152 176.094 -0.063 0.000 1.049 134 V CA 1.816 64.118 62.300 0.002 0.000 1.024 134 V CB -0.847 30.924 31.823 -0.087 0.000 0.648 134 V HN 0.270 nan 8.190 nan 0.000 0.447 135 Y N 1.269 121.556 120.300 -0.022 0.000 2.256 135 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 135 Y C 2.453 178.337 175.900 -0.026 0.000 1.155 135 Y CA 1.564 59.647 58.100 -0.028 0.000 1.203 135 Y CB -0.989 37.472 38.460 0.001 0.000 0.980 135 Y HN 0.274 nan 8.280 nan 0.000 0.530 136 G N -0.724 108.156 108.800 0.134 0.000 2.433 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 136 G C 1.825 176.757 174.900 0.054 0.000 1.186 136 G CA 1.375 46.529 45.100 0.090 0.000 0.779 136 G HN 0.261 nan 8.290 nan 0.000 0.543 137 V N 1.180 121.114 119.914 0.033 0.000 2.255 137 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 137 V C 2.954 179.018 176.094 -0.051 0.000 1.051 137 V CA 1.662 63.961 62.300 -0.002 0.000 1.018 137 V CB -0.577 31.238 31.823 -0.012 0.000 0.641 137 V HN 0.337 nan 8.190 nan 0.000 0.445 138 L N -0.556 120.576 121.223 -0.153 0.000 2.012 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 138 L C 2.764 179.546 176.870 -0.147 0.000 1.073 138 L CA 1.529 56.178 54.840 -0.318 0.000 0.748 138 L CB -0.824 40.706 42.059 -0.882 0.000 0.891 138 L HN 0.343 nan 8.230 nan 0.000 0.431 139 E N -0.273 119.921 120.200 -0.010 0.000 2.130 139 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 139 E C 2.353 179.018 176.600 0.109 0.000 0.998 139 E CA 1.700 58.181 56.400 0.136 0.000 0.806 139 E CB -0.097 29.690 29.700 0.146 0.000 0.738 139 E HN 0.338 nan 8.360 nan 0.000 0.459 140 S N -0.109 115.629 115.700 0.063 0.000 2.371 140 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 140 S C 1.658 176.289 174.600 0.052 0.000 1.036 140 S CA 0.742 58.975 58.200 0.055 0.000 0.965 140 S CB 0.154 63.377 63.200 0.038 0.000 0.845 140 S HN 0.202 nan 8.310 nan 0.000 0.475 141 Q N -0.893 118.930 119.800 0.039 0.000 2.282 141 Q HA 0.196 4.536 4.340 -0.000 0.000 0.206 141 Q C -0.682 175.345 176.000 0.045 0.000 0.878 141 Q CA -0.226 55.593 55.803 0.027 0.000 0.944 141 Q CB 0.491 29.233 28.738 0.006 0.000 1.100 141 Q HN 0.665 nan 8.270 nan 0.000 0.509 142 Y N 0.616 120.887 120.300 -0.048 0.000 2.304 142 Y HA 0.353 4.903 4.550 -0.000 0.000 0.328 142 Y C -0.582 175.334 175.900 0.026 0.000 1.123 142 Y CA -0.260 57.819 58.100 -0.035 0.000 1.218 142 Y CB 1.359 39.768 38.460 -0.086 0.000 1.207 142 Y HN -0.247 nan 8.280 nan 0.000 0.495 143 S N 3.994 119.255 115.700 -0.732 0.000 2.536 143 S HA 0.266 4.736 4.470 -0.000 0.000 0.287 143 S C 0.367 174.440 174.600 -0.877 0.000 1.101 143 S CA -0.697 57.138 58.200 -0.608 0.000 0.950 143 S CB 1.319 64.355 63.200 -0.274 0.000 1.056 143 S HN 0.933 nan 8.310 nan 0.000 0.481 144 E N 1.838 121.749 120.200 -0.480 0.000 2.204 144 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 144 E C 1.041 177.539 176.600 -0.170 0.000 0.990 144 E CA 0.866 57.128 56.400 -0.230 0.000 0.821 144 E CB 0.109 29.791 29.700 -0.030 0.000 0.750 144 E HN 0.406 nan 8.360 nan 0.000 0.477 145 K N 0.126 120.428 120.400 -0.164 0.000 2.486 145 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 145 K C 0.824 177.355 176.600 -0.114 0.000 1.033 145 K CA 0.287 56.509 56.287 -0.109 0.000 1.004 145 K CB -0.213 32.236 32.500 -0.084 0.000 0.798 145 K HN 0.228 nan 8.250 nan 0.000 0.495 146 M N 2.163 121.662 119.600 -0.169 0.000 2.248 146 M HA -0.068 4.412 4.480 -0.000 0.000 0.343 146 M C 0.941 177.193 176.300 -0.079 0.000 1.243 146 M CA 0.474 55.695 55.300 -0.131 0.000 1.025 146 M CB 0.226 32.725 32.600 -0.168 0.000 1.759 146 M HN 0.131 nan 8.290 nan 0.000 0.452 147 T N 0.086 114.606 114.554 -0.057 0.000 2.766 147 T HA 0.179 4.529 4.350 -0.000 0.000 0.295 147 T C 1.105 175.787 174.700 -0.031 0.000 1.024 147 T CA -1.040 61.037 62.100 -0.038 0.000 1.018 147 T CB 0.828 69.676 68.868 -0.032 0.000 1.002 147 T HN 0.442 nan 8.240 nan 0.000 0.532 148 V N 1.560 121.461 119.914 -0.022 0.000 2.343 148 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 148 V C 2.428 178.510 176.094 -0.020 0.000 1.051 148 V CA 2.348 64.638 62.300 -0.017 0.000 1.036 148 V CB -0.980 30.834 31.823 -0.016 0.000 0.654 148 V HN 0.916 nan 8.190 nan 0.000 0.451 149 D N -0.534 119.854 120.400 -0.021 0.000 2.219 149 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 149 D C 2.187 178.473 176.300 -0.023 0.000 0.970 149 D CA 0.950 54.938 54.000 -0.021 0.000 0.851 149 D CB -0.090 40.698 40.800 -0.020 0.000 0.943 149 D HN 0.531 nan 8.370 nan 0.000 0.488 150 E N -0.006 120.178 120.200 -0.027 0.000 2.106 150 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 150 E C 2.230 178.814 176.600 -0.026 0.000 0.984 150 E CA 0.951 57.333 56.400 -0.031 0.000 0.806 150 E CB -0.126 29.548 29.700 -0.043 0.000 0.750 150 E HN 0.325 nan 8.360 nan 0.000 0.458 151 G N 0.755 109.543 108.800 -0.020 0.000 2.414 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 151 G C 1.732 176.628 174.900 -0.007 0.000 1.188 151 G CA 0.625 45.725 45.100 -0.001 0.000 0.783 151 G HN 0.115 nan 8.290 nan 0.000 0.537 152 V N 1.555 121.460 119.914 -0.015 0.000 2.317 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 152 V C 2.609 178.689 176.094 -0.023 0.000 1.065 152 V CA 2.380 64.667 62.300 -0.022 0.000 1.049 152 V CB -0.437 31.370 31.823 -0.027 0.000 0.651 152 V HN 0.281 nan 8.190 nan 0.000 0.450 153 D N -0.517 119.871 120.400 -0.021 0.000 2.117 153 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 153 D C 1.955 178.242 176.300 -0.021 0.000 0.987 153 D CA 1.103 55.090 54.000 -0.021 0.000 0.829 153 D CB -0.365 40.423 40.800 -0.021 0.000 0.961 153 D HN 0.351 nan 8.370 nan 0.000 0.460 154 L N 0.963 122.175 121.223 -0.019 0.000 2.013 154 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 154 L C 2.377 179.228 176.870 -0.031 0.000 1.073 154 L CA 1.564 56.392 54.840 -0.019 0.000 0.753 154 L CB -0.659 41.398 42.059 -0.002 0.000 0.890 154 L HN 0.081 nan 8.230 nan 0.000 0.432 155 V N -3.021 116.874 119.914 -0.032 0.000 2.453 155 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 155 V C 2.423 178.494 176.094 -0.037 0.000 1.048 155 V CA 1.680 63.954 62.300 -0.044 0.000 1.049 155 V CB -0.941 30.858 31.823 -0.041 0.000 0.672 155 V HN 0.407 nan 8.190 nan 0.000 0.457 156 I N 0.013 120.565 120.570 -0.031 0.000 2.286 156 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 156 I C 3.016 179.117 176.117 -0.027 0.000 1.115 156 I CA 1.958 63.241 61.300 -0.028 0.000 1.392 156 I CB -0.387 37.597 38.000 -0.025 0.000 1.065 156 I HN 0.228 nan 8.210 nan 0.000 0.418 157 R N 0.611 121.095 120.500 -0.026 0.000 2.061 157 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 157 R C 2.488 178.775 176.300 -0.023 0.000 1.140 157 R CA 1.472 57.558 56.100 -0.023 0.000 0.940 157 R CB -0.411 29.877 30.300 -0.021 0.000 0.839 157 R HN 0.345 nan 8.270 nan 0.000 0.429 158 A N 1.479 124.281 122.820 -0.030 0.000 1.896 158 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 158 A C 2.146 179.722 177.584 -0.013 0.000 1.206 158 A CA 1.890 53.910 52.037 -0.029 0.000 0.647 158 A CB -0.824 18.135 19.000 -0.068 0.000 0.828 158 A HN 0.352 nan 8.150 nan 0.000 0.455 159 I N -0.651 119.906 120.570 -0.022 0.000 2.286 159 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 159 I C 2.488 178.592 176.117 -0.021 0.000 1.115 159 I CA 1.455 62.747 61.300 -0.014 0.000 1.392 159 I CB -0.384 37.605 38.000 -0.019 0.000 1.065 159 I HN 0.244 nan 8.210 nan 0.000 0.418 160 S N 0.515 116.199 115.700 -0.027 0.000 2.447 160 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 160 S C 2.128 176.699 174.600 -0.050 0.000 1.006 160 S CA 1.075 59.254 58.200 -0.035 0.000 0.957 160 S CB -0.060 63.122 63.200 -0.030 0.000 0.773 160 S HN 0.522 nan 8.310 nan 0.000 0.507 161 A N 1.589 124.384 122.820 -0.043 0.000 1.854 161 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 161 A C 2.365 179.866 177.584 -0.139 0.000 1.192 161 A CA 1.400 53.400 52.037 -0.062 0.000 0.611 161 A CB -1.211 17.787 19.000 -0.005 0.000 0.832 161 A HN 0.485 nan 8.150 nan 0.000 0.442 162 A N 0.094 122.873 122.820 -0.068 0.000 1.917 162 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 162 A C 2.084 179.556 177.584 -0.187 0.000 1.182 162 A CA 2.102 54.082 52.037 -0.095 0.000 0.633 162 A CB -0.556 18.499 19.000 0.093 0.000 0.819 162 A HN 0.548 nan 8.150 nan 0.000 0.448 163 K N -0.746 119.591 120.400 -0.107 0.000 2.152 163 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 163 K C 2.128 178.649 176.600 -0.131 0.000 1.048 163 K CA 1.452 57.684 56.287 -0.092 0.000 0.933 163 K CB -0.095 32.371 32.500 -0.057 0.000 0.721 163 K HN 0.511 nan 8.250 nan 0.000 0.447 164 Q N -0.215 119.482 119.800 -0.171 0.000 2.389 164 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 164 Q C 0.929 176.790 176.000 -0.232 0.000 0.944 164 Q CA 0.737 56.442 55.803 -0.164 0.000 0.908 164 Q CB 0.612 29.271 28.738 -0.132 0.000 1.002 164 Q HN 0.184 nan 8.270 nan 0.000 0.493 165 R N 0.367 120.614 120.500 -0.423 0.000 2.600 165 R HA 0.199 4.539 4.340 -0.000 0.000 0.392 165 R C -0.720 175.281 176.300 -0.498 0.000 1.032 165 R CA -0.008 55.763 56.100 -0.548 0.000 1.139 165 R CB 0.757 30.475 30.300 -0.969 0.000 1.400 165 R HN -0.008 nan 8.270 nan 0.000 0.566 166 D N 0.084 120.319 120.400 -0.276 0.000 2.602 166 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 166 D C 0.764 177.048 176.300 -0.027 0.000 1.325 166 D CA -0.215 53.750 54.000 -0.059 0.000 0.952 166 D CB 1.452 42.277 40.800 0.041 0.000 1.317 166 D HN -0.037 nan 8.370 nan 0.000 0.577 167 S N 1.986 117.687 115.700 0.002 0.000 2.522 167 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 167 S C 1.796 176.408 174.600 0.019 0.000 0.986 167 S CA 0.504 58.708 58.200 0.006 0.000 0.929 167 S CB 0.121 63.330 63.200 0.015 0.000 0.769 167 S HN 0.411 nan 8.310 nan 0.000 0.529 168 A N 0.881 123.722 122.820 0.034 0.000 2.167 168 A HA 0.378 4.698 4.320 -0.000 0.000 0.214 168 A C 1.093 178.696 177.584 0.031 0.000 1.151 168 A CA 0.165 52.225 52.037 0.038 0.000 0.735 168 A CB -0.154 18.879 19.000 0.055 0.000 0.802 168 A HN 0.441 nan 8.150 nan 0.000 0.467 169 S N -1.410 114.303 115.700 0.022 0.000 2.532 169 S HA 0.733 5.203 4.470 -0.000 0.000 0.301 169 S C 0.078 174.677 174.600 -0.003 0.000 1.083 169 S CA 0.001 58.209 58.200 0.014 0.000 1.025 169 S CB 1.817 65.028 63.200 0.019 0.000 1.056 169 S HN 1.058 nan 8.310 nan 0.000 0.494 170 G N -0.127 108.672 108.800 -0.003 0.000 2.320 170 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 170 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 170 G C -0.362 174.534 174.900 -0.006 0.000 1.306 170 G CA 0.364 45.459 45.100 -0.009 0.000 0.836 170 G HN 1.484 nan 8.290 nan 0.000 0.517 171 G N -1.314 107.482 108.800 -0.008 0.000 2.631 171 G HA2 0.363 4.323 3.960 -0.000 0.000 0.504 171 G HA3 0.363 4.323 3.960 -0.000 0.000 0.504 171 G C 0.011 174.904 174.900 -0.012 0.000 1.306 171 G CA 0.439 45.535 45.100 -0.007 0.000 0.897 171 G HN 2.065 nan 8.290 nan 0.000 0.520 172 M N 0.086 119.678 119.600 -0.013 0.000 2.248 172 M HA 0.576 5.056 4.480 -0.000 0.000 0.337 172 M C 0.618 176.905 176.300 -0.021 0.000 1.121 172 M CA -0.187 55.103 55.300 -0.017 0.000 1.155 172 M CB 0.113 32.702 32.600 -0.018 0.000 1.514 172 M HN 0.436 nan 8.290 nan 0.000 0.452 173 I N 4.183 124.739 120.570 -0.023 0.000 2.352 173 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 173 I C -0.419 175.679 176.117 -0.031 0.000 1.036 173 I CA -0.472 60.812 61.300 -0.026 0.000 1.336 173 I CB 0.534 38.518 38.000 -0.025 0.000 1.407 173 I HN 0.554 nan 8.210 nan 0.000 0.497 174 D N 6.001 126.379 120.400 -0.036 0.000 2.210 174 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 174 D C -0.478 175.797 176.300 -0.042 0.000 1.078 174 D CA -0.028 53.946 54.000 -0.043 0.000 0.875 174 D CB 2.034 42.800 40.800 -0.056 0.000 1.175 174 D HN 0.055 nan 8.370 nan 0.000 0.440 175 V N 0.516 120.400 119.914 -0.049 0.000 2.876 175 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 175 V C -0.467 175.564 176.094 -0.104 0.000 1.085 175 V CA -0.949 61.313 62.300 -0.064 0.000 0.945 175 V CB 1.947 33.736 31.823 -0.057 0.000 1.017 175 V HN 0.687 nan 8.190 nan 0.000 0.428 176 A N 2.803 125.532 122.820 -0.151 0.000 2.422 176 A HA 0.905 5.224 4.320 -0.000 0.000 0.302 176 A C -1.308 176.117 177.584 -0.265 0.000 1.041 176 A CA -0.573 51.276 52.037 -0.313 0.000 0.708 176 A CB 2.002 20.674 19.000 -0.546 0.000 1.257 176 A HN 0.746 nan 8.150 nan 0.000 0.414 177 V N 2.991 122.745 119.914 -0.268 0.000 2.448 177 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 177 V C -0.473 175.528 176.094 -0.155 0.000 1.025 177 V CA -0.185 62.022 62.300 -0.155 0.000 0.859 177 V CB 1.361 33.128 31.823 -0.092 0.000 0.988 177 V HN 0.717 nan 8.190 nan 0.000 0.431 178 I N 4.977 125.507 120.570 -0.067 0.000 2.390 178 I HA 0.477 4.647 4.170 -0.000 0.000 0.283 178 I C 0.224 176.384 176.117 0.070 0.000 1.016 178 I CA -0.097 61.222 61.300 0.031 0.000 1.151 178 I CB 1.764 39.828 38.000 0.107 0.000 1.293 178 I HN 0.736 nan 8.210 nan 0.000 0.458 179 T N 1.207 115.817 114.554 0.092 0.000 2.924 179 T HA 0.419 4.769 4.350 -0.000 0.000 0.291 179 T C 0.703 175.444 174.700 0.069 0.000 1.045 179 T CA -0.890 61.246 62.100 0.060 0.000 1.015 179 T CB 2.562 71.452 68.868 0.036 0.000 1.103 179 T HN 0.478 nan 8.240 nan 0.000 0.496 180 R N 0.973 121.450 120.500 -0.038 0.000 2.096 180 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 180 R C 2.183 178.466 176.300 -0.029 0.000 1.127 180 R CA 1.740 57.744 56.100 -0.159 0.000 0.968 180 R CB -0.405 29.804 30.300 -0.153 0.000 0.861 180 R HN 0.779 nan 8.270 nan 0.000 0.440 181 K N -0.135 120.278 120.400 0.022 0.000 1.967 181 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 181 K C 0.701 177.360 176.600 0.099 0.000 1.044 181 K CA 2.005 58.322 56.287 0.050 0.000 0.942 181 K CB -0.023 32.494 32.500 0.029 0.000 0.726 181 K HN 0.243 nan 8.250 nan 0.000 0.440 182 D N -0.161 120.299 120.400 0.100 0.000 2.349 182 D HA 0.108 4.747 4.640 -0.000 0.000 0.214 182 D C 0.911 177.303 176.300 0.152 0.000 1.063 182 D CA 0.692 54.754 54.000 0.103 0.000 0.847 182 D CB 0.719 41.555 40.800 0.061 0.000 0.933 182 D HN 0.521 nan 8.370 nan 0.000 0.513 183 G N 1.694 110.653 108.800 0.265 0.000 2.598 183 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 183 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 183 G C -0.519 174.518 174.900 0.228 0.000 1.302 183 G CA -0.445 44.855 45.100 0.334 0.000 0.903 183 G HN 0.332 nan 8.290 nan 0.000 0.575 184 Y N 1.028 121.363 120.300 0.059 0.000 2.584 184 Y HA 0.466 5.016 4.550 -0.000 0.000 0.351 184 Y C 0.630 176.543 175.900 0.022 0.000 1.030 184 Y CA -0.098 58.026 58.100 0.040 0.000 1.332 184 Y CB 0.342 38.804 38.460 0.004 0.000 1.148 184 Y HN 0.541 nan 8.280 nan 0.000 0.528 185 V N 6.715 126.553 119.914 -0.126 0.000 2.417 185 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 185 V C -0.305 175.668 176.094 -0.202 0.000 1.024 185 V CA -1.107 61.153 62.300 -0.067 0.000 0.861 185 V CB 1.473 33.273 31.823 -0.039 0.000 0.985 185 V HN 0.650 nan 8.190 nan 0.000 0.436 186 Q N 3.950 123.715 119.800 -0.057 0.000 2.322 186 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 186 Q C -0.704 175.270 176.000 -0.043 0.000 0.960 186 Q CA -0.515 55.252 55.803 -0.061 0.000 0.934 186 Q CB 1.025 29.809 28.738 0.076 0.000 1.200 186 Q HN 0.703 nan 8.270 nan 0.000 0.435 187 L N 7.099 128.283 121.223 -0.066 0.000 2.540 187 L HA 0.133 4.473 4.340 -0.000 0.000 0.276 187 L C -1.764 175.089 176.870 -0.028 0.000 1.212 187 L CA -1.364 53.450 54.840 -0.043 0.000 0.893 187 L CB -0.137 41.893 42.059 -0.048 0.000 1.138 187 L HN 0.484 nan 8.230 nan 0.000 0.491 188 P HA 0.079 nan 4.420 nan 0.000 0.275 188 P C 0.516 177.806 177.300 -0.016 0.000 1.228 188 P CA -0.363 62.729 63.100 -0.013 0.000 0.786 188 P CB 0.947 32.641 31.700 -0.009 0.000 0.927 189 T N 2.125 116.670 114.554 -0.016 0.000 2.570 189 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 189 T C 1.282 175.973 174.700 -0.015 0.000 1.071 189 T CA 2.610 64.700 62.100 -0.016 0.000 1.172 189 T CB -1.170 67.690 68.868 -0.015 0.000 0.864 189 T HN 0.685 nan 8.240 nan 0.000 0.421 190 D N 0.869 121.262 120.400 -0.012 0.000 2.228 190 D HA -0.206 4.434 4.640 -0.000 0.000 0.203 190 D C 1.982 178.275 176.300 -0.012 0.000 0.988 190 D CA 1.434 55.428 54.000 -0.011 0.000 0.864 190 D CB -0.530 40.265 40.800 -0.008 0.000 0.928 190 D HN 0.560 nan 8.370 nan 0.000 0.469 191 Q N -0.260 119.532 119.800 -0.013 0.000 2.245 191 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 191 Q C 2.045 178.034 176.000 -0.017 0.000 0.955 191 Q CA 0.688 56.482 55.803 -0.015 0.000 0.870 191 Q CB -0.007 28.722 28.738 -0.016 0.000 0.945 191 Q HN 0.451 nan 8.270 nan 0.000 0.461 192 I N 0.478 121.036 120.570 -0.019 0.000 2.235 192 I HA -0.202 3.967 4.170 -0.000 0.000 0.241 192 I C 2.093 178.199 176.117 -0.018 0.000 1.085 192 I CA 1.073 62.360 61.300 -0.021 0.000 1.378 192 I CB -0.176 37.810 38.000 -0.024 0.000 1.076 192 I HN 0.222 nan 8.210 nan 0.000 0.415 193 E N 0.392 120.582 120.200 -0.016 0.000 2.097 193 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 193 E C 2.256 178.848 176.600 -0.014 0.000 1.000 193 E CA 1.802 58.194 56.400 -0.014 0.000 0.804 193 E CB -0.142 29.550 29.700 -0.012 0.000 0.740 193 E HN 0.366 nan 8.360 nan 0.000 0.454 194 S N 0.336 116.029 115.700 -0.013 0.000 2.383 194 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 194 S C 1.853 176.445 174.600 -0.013 0.000 1.030 194 S CA 1.127 59.320 58.200 -0.012 0.000 1.002 194 S CB -0.050 63.143 63.200 -0.012 0.000 0.829 194 S HN 0.174 nan 8.310 nan 0.000 0.467 195 R N -0.099 120.392 120.500 -0.015 0.000 2.200 195 R HA 0.232 4.572 4.340 -0.000 0.000 0.208 195 R C 2.239 178.529 176.300 -0.016 0.000 1.033 195 R CA 0.961 57.051 56.100 -0.016 0.000 1.000 195 R CB -0.310 29.979 30.300 -0.018 0.000 0.906 195 R HN 0.486 nan 8.270 nan 0.000 0.462 196 I N 0.375 120.936 120.570 -0.016 0.000 2.252 196 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 196 I C 2.696 178.804 176.117 -0.015 0.000 1.102 196 I CA 1.237 62.527 61.300 -0.016 0.000 1.385 196 I CB -0.208 37.782 38.000 -0.017 0.000 1.064 196 I HN 0.124 nan 8.210 nan 0.000 0.414 197 R N 0.975 121.467 120.500 -0.013 0.000 2.073 197 R HA -0.199 4.140 4.340 -0.000 0.000 0.234 197 R C 2.298 178.591 176.300 -0.011 0.000 1.134 197 R CA 1.607 57.700 56.100 -0.012 0.000 0.952 197 R CB -0.068 30.225 30.300 -0.010 0.000 0.850 197 R HN 0.172 nan 8.270 nan 0.000 0.433 198 K N 0.016 120.409 120.400 -0.012 0.000 2.288 198 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 198 K C 1.702 178.295 176.600 -0.012 0.000 1.048 198 K CA 0.767 57.048 56.287 -0.011 0.000 0.956 198 K CB 0.166 32.659 32.500 -0.012 0.000 0.746 198 K HN 0.169 nan 8.250 nan 0.000 0.461 199 L N -0.537 120.678 121.223 -0.013 0.000 2.509 199 L HA 0.152 4.492 4.340 -0.000 0.000 0.222 199 L C 0.469 177.332 176.870 -0.012 0.000 1.123 199 L CA 0.173 55.005 54.840 -0.013 0.000 0.856 199 L CB 0.342 42.392 42.059 -0.015 0.000 0.985 199 L HN 0.278 nan 8.230 nan 0.000 0.456 200 G N 1.068 109.861 108.800 -0.012 0.000 2.636 200 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.261 200 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.261 200 G C -0.699 174.193 174.900 -0.013 0.000 1.018 200 G CA -0.121 44.972 45.100 -0.012 0.000 1.308 200 G HN 0.142 nan 8.290 nan 0.000 0.514 201 L N 0.090 121.304 121.223 -0.014 0.000 2.363 201 L HA 0.774 5.114 4.340 -0.000 0.000 0.239 201 L C 0.981 177.841 176.870 -0.017 0.000 1.172 201 L CA -1.262 53.568 54.840 -0.017 0.000 1.126 201 L CB 1.235 43.283 42.059 -0.019 0.000 1.616 201 L HN 0.357 nan 8.230 nan 0.000 0.457 202 I N -1.266 119.292 120.570 -0.020 0.000 4.237 202 I HA 0.242 4.412 4.170 -0.000 0.000 0.161 202 I C -0.106 176.000 176.117 -0.019 0.000 0.582 202 I CA -1.004 60.285 61.300 -0.019 0.000 2.408 202 I CB 0.539 38.527 38.000 -0.020 0.000 1.214 202 I HN 0.281 nan 8.210 nan 0.000 0.424 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 203 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502