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_M 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 2.515 117.100 114.554 0.052 0.000 2.937 2 T HA 0.748 5.098 4.350 -0.000 0.000 0.297 2 T C -0.358 174.362 174.700 0.034 0.000 0.991 2 T CA -0.725 61.408 62.100 0.054 0.000 0.990 2 T CB 1.538 70.439 68.868 0.055 0.000 0.991 2 T HN 0.881 nan 8.240 nan 0.000 0.440 3 T N -0.040 114.534 114.554 0.033 0.000 2.907 3 T HA 0.859 5.209 4.350 -0.000 0.000 0.292 3 T C -1.021 173.677 174.700 -0.002 0.000 1.043 3 T CA -0.837 61.275 62.100 0.021 0.000 1.003 3 T CB 1.937 70.830 68.868 0.041 0.000 1.084 3 T HN 0.518 nan 8.240 nan 0.000 0.483 4 V N 0.826 120.729 119.914 -0.018 0.000 3.012 4 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 4 V C -0.517 175.558 176.094 -0.031 0.000 1.166 4 V CA 0.017 62.283 62.300 -0.057 0.000 0.974 4 V CB 1.994 33.757 31.823 -0.101 0.000 1.040 4 V HN 1.515 nan 8.190 nan 0.000 0.428 5 G N 5.765 114.546 108.800 -0.032 0.000 2.732 5 G HA2 0.717 4.677 3.960 -0.000 0.000 0.295 5 G HA3 0.717 4.677 3.960 -0.000 0.000 0.295 5 G C -1.266 173.635 174.900 0.001 0.000 1.456 5 G CA -0.359 44.743 45.100 0.003 0.000 1.050 5 G HN 1.384 nan 8.290 nan 0.000 0.525 6 I N -0.134 120.446 120.570 0.015 0.000 2.828 6 I HA 0.891 5.061 4.170 -0.000 0.000 0.302 6 I C -0.122 176.038 176.117 0.072 0.000 1.101 6 I CA -0.957 60.368 61.300 0.041 0.000 1.031 6 I CB 2.755 40.790 38.000 0.059 0.000 1.231 6 I HN 0.507 nan 8.210 nan 0.000 0.427 7 T N 2.999 117.610 114.554 0.097 0.000 2.925 7 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 7 T C -0.370 174.419 174.700 0.148 0.000 1.021 7 T CA -0.572 61.578 62.100 0.083 0.000 1.042 7 T CB 1.960 70.839 68.868 0.018 0.000 1.037 7 T HN 0.709 nan 8.240 nan 0.000 0.481 8 L N 0.263 121.532 121.223 0.076 0.000 2.311 8 L HA 0.554 4.894 4.340 -0.000 0.000 0.245 8 L C 1.736 178.612 176.870 0.011 0.000 1.181 8 L CA -1.222 53.651 54.840 0.056 0.000 1.167 8 L CB 0.779 42.858 42.059 0.035 0.000 1.646 8 L HN 0.631 nan 8.230 nan 0.000 0.491 9 K N -0.094 120.301 120.400 -0.008 0.000 1.973 9 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 9 K C -0.029 176.556 176.600 -0.026 0.000 1.047 9 K CA 1.804 58.079 56.287 -0.020 0.000 0.937 9 K CB 0.180 32.666 32.500 -0.022 0.000 0.721 9 K HN 0.435 nan 8.250 nan 0.000 0.440 10 D N -0.774 119.613 120.400 -0.021 0.000 2.819 10 D HA 0.287 4.927 4.640 -0.000 0.000 0.326 10 D C -1.325 174.966 176.300 -0.016 0.000 1.408 10 D CA 0.043 54.028 54.000 -0.025 0.000 0.811 10 D CB 1.307 42.091 40.800 -0.025 0.000 1.148 10 D HN 0.231 nan 8.370 nan 0.000 0.457 11 A N -0.289 122.527 122.820 -0.007 0.000 2.587 11 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 11 A C -1.247 176.347 177.584 0.017 0.000 1.087 11 A CA -0.580 51.459 52.037 0.005 0.000 0.692 11 A CB 1.861 20.862 19.000 0.002 0.000 1.291 11 A HN -0.053 nan 8.150 nan 0.000 0.407 12 V N 1.287 121.215 119.914 0.025 0.000 2.638 12 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 12 V C -0.880 175.222 176.094 0.012 0.000 1.052 12 V CA -0.189 62.132 62.300 0.035 0.000 0.885 12 V CB 1.668 33.529 31.823 0.064 0.000 0.999 12 V HN 0.710 nan 8.190 nan 0.000 0.424 13 I N 5.177 125.755 120.570 0.013 0.000 2.436 13 I HA 0.560 4.729 4.170 -0.000 0.000 0.289 13 I C -0.453 175.659 176.117 -0.009 0.000 1.010 13 I CA -0.349 60.943 61.300 -0.014 0.000 1.098 13 I CB 1.812 39.806 38.000 -0.010 0.000 1.266 13 I HN 0.402 nan 8.210 nan 0.000 0.434 14 M N 5.441 125.026 119.600 -0.025 0.000 2.465 14 M HA 0.817 5.297 4.480 -0.000 0.000 0.316 14 M C -0.693 175.593 176.300 -0.023 0.000 1.121 14 M CA -0.609 54.688 55.300 -0.005 0.000 0.934 14 M CB 2.502 35.122 32.600 0.034 0.000 1.692 14 M HN 0.660 nan 8.290 nan 0.000 0.444 15 A N 1.487 124.297 122.820 -0.017 0.000 2.515 15 A HA 0.923 5.243 4.320 -0.000 0.000 0.298 15 A C -0.489 177.087 177.584 -0.013 0.000 1.059 15 A CA -0.553 51.470 52.037 -0.023 0.000 0.698 15 A CB 1.816 20.797 19.000 -0.032 0.000 1.289 15 A HN 0.864 nan 8.150 nan 0.000 0.404 16 T N -1.166 113.378 114.554 -0.016 0.000 2.742 16 T HA 0.844 5.194 4.350 -0.000 0.000 0.282 16 T C -0.428 174.262 174.700 -0.015 0.000 1.025 16 T CA -0.262 61.832 62.100 -0.009 0.000 1.020 16 T CB 1.533 70.396 68.868 -0.008 0.000 1.317 16 T HN 0.974 nan 8.240 nan 0.000 0.538 17 E N -0.393 119.802 120.200 -0.008 0.000 2.370 17 E HA 0.607 4.957 4.350 -0.000 0.000 0.259 17 E C -0.122 176.473 176.600 -0.009 0.000 0.947 17 E CA -1.168 55.226 56.400 -0.011 0.000 0.809 17 E CB 0.995 30.692 29.700 -0.005 0.000 1.300 17 E HN 0.520 nan 8.360 nan 0.000 0.419 18 R N -0.141 120.354 120.500 -0.008 0.000 2.577 18 R HA 0.271 4.611 4.340 -0.000 0.000 0.344 18 R C -0.082 176.223 176.300 0.009 0.000 1.037 18 R CA -0.325 55.770 56.100 -0.008 0.000 1.102 18 R CB 0.391 30.681 30.300 -0.017 0.000 1.313 18 R HN 0.437 nan 8.270 nan 0.000 0.561 19 R N 1.029 121.537 120.500 0.013 0.000 2.404 19 R HA 0.339 4.679 4.340 -0.000 0.000 0.291 19 R C -0.900 175.415 176.300 0.025 0.000 1.025 19 R CA -0.200 55.910 56.100 0.017 0.000 0.991 19 R CB 1.162 31.468 30.300 0.009 0.000 1.053 19 R HN -0.188 nan 8.270 nan 0.000 0.479 20 V N 4.148 124.079 119.914 0.028 0.000 2.443 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.293 20 V C -0.379 175.693 176.094 -0.036 0.000 1.021 20 V CA -0.743 61.574 62.300 0.029 0.000 0.848 20 V CB 1.677 33.560 31.823 0.100 0.000 0.998 20 V HN 1.009 nan 8.190 nan 0.000 0.424 21 T N 2.892 117.427 114.554 -0.033 0.000 2.855 21 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 21 T C -0.386 174.280 174.700 -0.056 0.000 1.007 21 T CA -0.857 61.204 62.100 -0.066 0.000 1.009 21 T CB 1.742 70.602 68.868 -0.012 0.000 0.983 21 T HN 0.316 nan 8.240 nan 0.000 0.455 22 M N 2.751 122.296 119.600 -0.091 0.000 2.480 22 M HA 0.444 4.924 4.480 -0.000 0.000 0.320 22 M C 0.216 176.548 176.300 0.053 0.000 1.141 22 M CA -0.111 55.175 55.300 -0.023 0.000 1.102 22 M CB -0.613 31.961 32.600 -0.044 0.000 1.249 22 M HN 1.155 nan 8.290 nan 0.000 0.446 23 E N 2.134 122.365 120.200 0.052 0.000 2.684 23 E HA -0.289 4.061 4.350 -0.000 0.000 0.278 23 E C 0.375 177.021 176.600 0.078 0.000 1.319 23 E CA 1.812 58.254 56.400 0.069 0.000 1.404 23 E CB -0.670 29.079 29.700 0.082 0.000 1.935 23 E HN 0.817 nan 8.360 nan 0.000 0.581 24 N N 0.500 119.259 118.700 0.098 0.000 2.398 24 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 24 N C 0.134 175.739 175.510 0.157 0.000 1.122 24 N CA 0.372 53.479 53.050 0.096 0.000 0.866 24 N CB 0.164 38.693 38.487 0.070 0.000 0.970 24 N HN 0.150 nan 8.380 nan 0.000 0.462 25 F N 2.209 122.152 119.950 -0.013 0.000 2.390 25 F HA 0.434 4.961 4.527 -0.000 0.000 0.361 25 F C -0.337 175.441 175.800 -0.037 0.000 1.124 25 F CA -2.603 55.382 58.000 -0.025 0.000 1.149 25 F CB 0.109 39.092 39.000 -0.028 0.000 1.160 25 F HN -0.077 nan 8.300 nan 0.000 0.501 26 I N 8.555 129.171 120.570 0.077 0.000 2.357 26 I HA -0.045 4.125 4.170 -0.000 0.000 0.300 26 I C 1.521 177.395 176.117 -0.405 0.000 1.159 26 I CA 0.041 61.262 61.300 -0.130 0.000 1.339 26 I CB 0.368 38.358 38.000 -0.016 0.000 1.458 26 I HN 0.682 nan 8.210 nan 0.000 0.577 27 M N 4.130 123.321 119.600 -0.681 0.000 2.123 27 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 27 M C 0.506 176.303 176.300 -0.839 0.000 1.069 27 M CA 1.553 56.282 55.300 -0.952 0.000 1.133 27 M CB -0.114 31.904 32.600 -0.971 0.000 1.356 27 M HN 0.512 nan 8.290 nan 0.000 0.415 28 H N -0.309 118.666 119.070 -0.159 0.000 2.667 28 H HA 0.280 4.836 4.556 -0.000 0.000 0.353 28 H C -0.118 175.175 175.328 -0.059 0.000 1.072 28 H CA -0.364 55.632 56.048 -0.086 0.000 1.214 28 H CB 1.171 30.894 29.762 -0.065 0.000 1.600 28 H HN 0.049 nan 8.280 nan 0.000 0.527 29 K N 0.898 121.342 120.400 0.073 0.000 2.444 29 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 29 K C 0.531 177.150 176.600 0.032 0.000 1.024 29 K CA 0.254 56.562 56.287 0.035 0.000 1.077 29 K CB 0.740 33.254 32.500 0.022 0.000 0.833 29 K HN 0.370 nan 8.250 nan 0.000 0.517 30 N N 0.791 119.518 118.700 0.045 0.000 2.622 30 N HA 0.065 4.805 4.740 -0.000 0.000 0.293 30 N C -0.618 174.885 175.510 -0.011 0.000 1.788 30 N CA -0.071 52.985 53.050 0.011 0.000 0.860 30 N CB 1.144 39.635 38.487 0.006 0.000 1.388 30 N HN 0.119 nan 8.380 nan 0.000 0.496 31 G N 0.492 109.290 108.800 -0.003 0.000 2.588 31 G HA2 0.271 4.231 3.960 -0.000 0.000 0.281 31 G HA3 0.271 4.231 3.960 -0.000 0.000 0.281 31 G C -0.444 174.432 174.900 -0.040 0.000 1.236 31 G CA -0.150 44.936 45.100 -0.023 0.000 0.969 31 G HN 0.158 nan 8.290 nan 0.000 0.504 32 K N -0.473 119.900 120.400 -0.045 0.000 2.463 32 K HA 0.417 4.737 4.320 -0.000 0.000 0.255 32 K C -0.126 176.385 176.600 -0.148 0.000 0.942 32 K CA -0.590 55.602 56.287 -0.158 0.000 0.814 32 K CB 1.111 33.460 32.500 -0.251 0.000 1.122 32 K HN 0.397 nan 8.250 nan 0.000 0.425 33 K N 3.178 123.471 120.400 -0.178 0.000 2.477 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.208 33 K C -0.585 175.986 176.600 -0.048 0.000 1.117 33 K CA -0.361 55.919 56.287 -0.012 0.000 1.039 33 K CB 0.653 33.174 32.500 0.035 0.000 0.937 33 K HN 0.273 nan 8.250 nan 0.000 0.570 34 L N 0.796 121.834 121.223 -0.308 0.000 2.333 34 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 34 L C -1.561 175.078 176.870 -0.386 0.000 1.004 34 L CA -0.508 54.240 54.840 -0.154 0.000 0.820 34 L CB 0.737 42.757 42.059 -0.065 0.000 1.247 34 L HN -0.127 nan 8.230 nan 0.000 0.416 35 F N 2.535 122.523 119.950 0.062 0.000 2.578 35 F HA 0.467 4.994 4.527 -0.000 0.000 0.311 35 F C -0.149 175.585 175.800 -0.110 0.000 1.094 35 F CA -0.532 57.460 58.000 -0.014 0.000 0.923 35 F CB 1.960 40.936 39.000 -0.040 0.000 1.230 35 F HN 0.467 nan 8.300 nan 0.000 0.450 36 Q N 3.685 123.371 119.800 -0.191 0.000 2.267 36 Q HA 0.442 4.782 4.340 -0.000 0.000 0.255 36 Q C 0.247 176.112 176.000 -0.226 0.000 0.923 36 Q CA -0.142 55.301 55.803 -0.600 0.000 0.925 36 Q CB 0.999 29.047 28.738 -1.150 0.000 1.195 36 Q HN 0.880 nan 8.270 nan 0.000 0.417 37 I N -0.545 119.931 120.570 -0.157 0.000 4.327 37 I HA 0.518 4.688 4.170 -0.000 0.000 0.331 37 I C -0.203 175.860 176.117 -0.089 0.000 1.348 37 I CA -0.283 60.962 61.300 -0.091 0.000 1.152 37 I CB 0.766 38.734 38.000 -0.052 0.000 1.151 37 I HN 0.394 nan 8.210 nan 0.000 0.410 38 D N 0.098 120.434 120.400 -0.107 0.000 2.946 38 D HA 0.286 4.926 4.640 -0.000 0.000 0.337 38 D C 0.675 176.886 176.300 -0.149 0.000 1.332 38 D CA 0.009 53.953 54.000 -0.092 0.000 0.935 38 D CB 1.772 42.548 40.800 -0.040 0.000 1.440 38 D HN -0.164 nan 8.370 nan 0.000 0.540 39 T N -0.430 113.998 114.554 -0.211 0.000 2.777 39 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 39 T C 0.605 174.994 174.700 -0.519 0.000 1.040 39 T CA 1.454 63.273 62.100 -0.467 0.000 1.141 39 T CB -0.165 68.249 68.868 -0.757 0.000 0.868 39 T HN 0.331 nan 8.240 nan 0.000 0.444 40 Y N 1.089 121.440 120.300 0.086 0.000 2.698 40 Y HA 0.411 4.960 4.550 -0.000 0.000 0.261 40 Y C 0.089 176.071 175.900 0.138 0.000 1.104 40 Y CA -0.911 57.264 58.100 0.125 0.000 1.145 40 Y CB 0.083 38.600 38.460 0.095 0.000 1.191 40 Y HN -0.025 nan 8.280 nan 0.000 0.564 41 T N -0.185 114.491 114.554 0.203 0.000 2.921 41 T HA 0.733 5.083 4.350 -0.000 0.000 0.297 41 T C 0.166 174.962 174.700 0.160 0.000 1.013 41 T CA -0.808 61.395 62.100 0.172 0.000 0.990 41 T CB 1.948 70.866 68.868 0.085 0.000 1.023 41 T HN 0.354 nan 8.240 nan 0.000 0.447 42 G N 1.464 110.405 108.800 0.235 0.000 2.569 42 G HA2 0.783 4.743 3.960 -0.000 0.000 0.300 42 G HA3 0.783 4.743 3.960 -0.000 0.000 0.300 42 G C -1.499 173.511 174.900 0.184 0.000 1.269 42 G CA -0.769 44.484 45.100 0.256 0.000 0.959 42 G HN 0.698 nan 8.290 nan 0.000 0.478 43 M N 1.181 120.891 119.600 0.183 0.000 2.446 43 M HA 0.554 5.034 4.480 -0.000 0.000 0.294 43 M C -0.464 175.953 176.300 0.195 0.000 1.158 43 M CA -0.657 54.733 55.300 0.151 0.000 0.899 43 M CB 2.564 35.221 32.600 0.095 0.000 1.687 43 M HN 0.728 nan 8.290 nan 0.000 0.455 44 T N 2.433 117.078 114.554 0.150 0.000 2.885 44 T HA 0.790 5.140 4.350 -0.000 0.000 0.285 44 T C -0.623 174.155 174.700 0.130 0.000 1.019 44 T CA -0.791 61.397 62.100 0.148 0.000 1.010 44 T CB 1.184 70.110 68.868 0.098 0.000 1.022 44 T HN 0.650 nan 8.240 nan 0.000 0.466 45 I N 0.213 120.871 120.570 0.146 0.000 2.465 45 I HA 0.927 5.097 4.170 -0.000 0.000 0.291 45 I C -0.468 175.701 176.117 0.087 0.000 1.014 45 I CA -1.377 59.986 61.300 0.105 0.000 1.093 45 I CB 1.692 39.758 38.000 0.111 0.000 1.267 45 I HN 0.961 nan 8.210 nan 0.000 0.431 46 A N 3.933 126.792 122.820 0.066 0.000 2.498 46 A HA 1.045 5.365 4.320 -0.000 0.000 0.298 46 A C 0.065 177.680 177.584 0.052 0.000 1.075 46 A CA -0.171 51.903 52.037 0.060 0.000 0.714 46 A CB 1.203 20.239 19.000 0.061 0.000 1.299 46 A HN 2.005 nan 8.150 nan 0.000 0.407 47 G N -0.789 108.040 108.800 0.049 0.000 2.447 47 G HA2 0.354 4.314 3.960 -0.000 0.000 0.220 47 G HA3 0.354 4.314 3.960 -0.000 0.000 0.220 47 G C -0.783 174.142 174.900 0.041 0.000 1.261 47 G CA -0.301 44.825 45.100 0.044 0.000 1.000 47 G HN 1.987 nan 8.290 nan 0.000 0.515 48 L N 1.023 122.269 121.223 0.039 0.000 2.513 48 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 48 L C 1.987 178.876 176.870 0.032 0.000 1.187 48 L CA 0.897 55.758 54.840 0.034 0.000 0.895 48 L CB 1.053 43.131 42.059 0.031 0.000 1.147 48 L HN 0.924 nan 8.230 nan 0.000 0.483 49 V N 4.939 124.871 119.914 0.030 0.000 2.307 49 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 49 V C 2.236 178.337 176.094 0.012 0.000 1.045 49 V CA 1.830 64.148 62.300 0.029 0.000 1.024 49 V CB -1.794 30.051 31.823 0.037 0.000 0.651 49 V HN 0.991 nan 8.190 nan 0.000 0.449 50 G N 0.139 108.945 108.800 0.010 0.000 2.476 50 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 50 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 50 G C 1.274 176.169 174.900 -0.008 0.000 1.164 50 G CA 1.290 46.389 45.100 -0.003 0.000 0.768 50 G HN 0.499 nan 8.290 nan 0.000 0.560 51 D N 0.834 121.248 120.400 0.023 0.000 2.097 51 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 51 D C 2.893 179.191 176.300 -0.003 0.000 0.984 51 D CA 1.251 55.300 54.000 0.082 0.000 0.826 51 D CB -0.594 40.295 40.800 0.148 0.000 0.973 51 D HN 0.278 nan 8.370 nan 0.000 0.460 52 A N 0.909 123.716 122.820 -0.023 0.000 1.892 52 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 52 A C 2.143 179.632 177.584 -0.158 0.000 1.188 52 A CA 1.794 53.787 52.037 -0.072 0.000 0.631 52 A CB -0.731 18.261 19.000 -0.014 0.000 0.822 52 A HN 0.257 nan 8.150 nan 0.000 0.447 53 Q N -0.664 119.054 119.800 -0.136 0.000 2.050 53 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 53 Q C 2.180 178.032 176.000 -0.247 0.000 0.980 53 Q CA 1.628 57.311 55.803 -0.201 0.000 0.840 53 Q CB -0.409 28.261 28.738 -0.112 0.000 0.898 53 Q HN 0.486 nan 8.270 nan 0.000 0.424 54 V N 1.350 121.126 119.914 -0.229 0.000 2.324 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 54 V C 2.204 177.946 176.094 -0.587 0.000 1.060 54 V CA 1.707 63.789 62.300 -0.363 0.000 1.042 54 V CB -0.539 31.093 31.823 -0.318 0.000 0.650 54 V HN 0.353 nan 8.190 nan 0.000 0.450 55 L N -0.814 120.104 121.223 -0.509 0.000 2.093 55 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 55 L C 2.447 179.125 176.870 -0.319 0.000 1.085 55 L CA 0.932 55.476 54.840 -0.493 0.000 0.755 55 L CB -0.527 41.259 42.059 -0.455 0.000 0.904 55 L HN 0.190 nan 8.230 nan 0.000 0.435 56 V N -0.065 119.642 119.914 -0.345 0.000 2.332 56 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 56 V C 2.628 178.567 176.094 -0.259 0.000 1.055 56 V CA 1.791 63.859 62.300 -0.386 0.000 1.038 56 V CB -0.603 30.759 31.823 -0.768 0.000 0.651 56 V HN 0.427 nan 8.190 nan 0.000 0.450 57 R N -1.259 119.113 120.500 -0.213 0.000 2.081 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 57 R C 2.354 178.697 176.300 0.072 0.000 1.131 57 R CA 1.889 57.946 56.100 -0.072 0.000 0.960 57 R CB -0.531 29.748 30.300 -0.035 0.000 0.856 57 R HN 0.562 nan 8.270 nan 0.000 0.436 58 Y N 0.030 120.258 120.300 -0.119 0.000 2.165 58 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 58 Y C 2.647 178.487 175.900 -0.099 0.000 1.155 58 Y CA 0.295 58.336 58.100 -0.098 0.000 1.164 58 Y CB -0.042 38.351 38.460 -0.111 0.000 0.978 58 Y HN 0.029 nan 8.280 nan 0.000 0.513 59 M N 0.370 120.001 119.600 0.051 0.000 2.099 59 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 59 M C 1.953 178.235 176.300 -0.030 0.000 1.067 59 M CA 1.552 56.841 55.300 -0.019 0.000 1.124 59 M CB -1.013 31.546 32.600 -0.068 0.000 1.353 59 M HN 0.145 nan 8.290 nan 0.000 0.410 60 K N 0.056 120.428 120.400 -0.045 0.000 2.034 60 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 60 K C 2.061 178.648 176.600 -0.022 0.000 1.051 60 K CA 1.888 58.149 56.287 -0.043 0.000 0.931 60 K CB -0.381 32.087 32.500 -0.053 0.000 0.715 60 K HN 0.327 nan 8.250 nan 0.000 0.446 61 A N 1.529 124.345 122.820 -0.007 0.000 1.841 61 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 61 A C 2.118 179.697 177.584 -0.008 0.000 1.199 61 A CA 2.028 54.060 52.037 -0.008 0.000 0.621 61 A CB -0.619 18.377 19.000 -0.007 0.000 0.835 61 A HN 0.332 nan 8.150 nan 0.000 0.445 62 E N 0.061 120.255 120.200 -0.010 0.000 2.268 62 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 62 E C 1.692 178.310 176.600 0.030 0.000 0.995 62 E CA 0.900 57.299 56.400 -0.001 0.000 0.836 62 E CB -0.371 29.317 29.700 -0.019 0.000 0.763 62 E HN 0.608 nan 8.360 nan 0.000 0.491 63 L N -0.113 121.113 121.223 0.005 0.000 2.209 63 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 63 L C 2.487 179.385 176.870 0.047 0.000 1.094 63 L CA 1.037 55.881 54.840 0.007 0.000 0.790 63 L CB -0.279 41.754 42.059 -0.043 0.000 0.932 63 L HN 0.233 nan 8.230 nan 0.000 0.447 64 E N 0.726 120.940 120.200 0.022 0.000 2.106 64 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 64 E C 2.214 178.838 176.600 0.040 0.000 0.984 64 E CA 0.941 57.353 56.400 0.021 0.000 0.806 64 E CB 0.097 29.795 29.700 -0.003 0.000 0.750 64 E HN 0.271 nan 8.360 nan 0.000 0.458 65 L N 0.217 121.465 121.223 0.041 0.000 2.093 65 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 65 L C 2.143 179.045 176.870 0.053 0.000 1.085 65 L CA 1.557 56.414 54.840 0.029 0.000 0.755 65 L CB -0.606 41.460 42.059 0.012 0.000 0.904 65 L HN 0.249 nan 8.230 nan 0.000 0.435 66 Y N 0.226 120.510 120.300 -0.028 0.000 2.145 66 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 66 Y C 2.889 178.780 175.900 -0.015 0.000 1.145 66 Y CA 2.116 60.202 58.100 -0.023 0.000 1.148 66 Y CB -0.164 38.282 38.460 -0.024 0.000 0.981 66 Y HN 0.159 nan 8.280 nan 0.000 0.507 67 R N 0.028 120.662 120.500 0.224 0.000 2.105 67 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 67 R C 2.055 178.378 176.300 0.039 0.000 1.135 67 R CA 1.893 58.080 56.100 0.145 0.000 0.967 67 R CB -0.387 29.974 30.300 0.101 0.000 0.861 67 R HN 0.449 nan 8.270 nan 0.000 0.442 68 L N -0.069 121.160 121.223 0.010 0.000 2.109 68 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 68 L C 2.399 179.239 176.870 -0.050 0.000 1.086 68 L CA 1.203 56.033 54.840 -0.016 0.000 0.760 68 L CB -0.383 41.668 42.059 -0.014 0.000 0.910 68 L HN 0.254 nan 8.230 nan 0.000 0.437 69 Q N -0.263 119.482 119.800 -0.091 0.000 2.297 69 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 69 Q C 1.912 177.807 176.000 -0.176 0.000 0.962 69 Q CA 1.006 56.727 55.803 -0.136 0.000 0.879 69 Q CB 0.186 28.816 28.738 -0.181 0.000 0.947 69 Q HN 0.294 nan 8.270 nan 0.000 0.462 70 R N -0.695 119.682 120.500 -0.206 0.000 2.344 70 R HA 0.207 4.547 4.340 -0.000 0.000 0.209 70 R C 0.009 176.272 176.300 -0.061 0.000 0.886 70 R CA -0.013 55.971 56.100 -0.194 0.000 1.040 70 R CB 0.599 30.678 30.300 -0.367 0.000 1.114 70 R HN -0.007 nan 8.270 nan 0.000 0.547 71 R N -0.755 119.730 120.500 -0.025 0.000 3.847 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.304 71 R C -0.491 175.840 176.300 0.052 0.000 1.203 71 R CA 1.152 57.261 56.100 0.016 0.000 0.835 71 R CB -2.262 28.042 30.300 0.006 0.000 1.253 71 R HN 0.223 nan 8.270 nan 0.000 0.516 72 V N -3.026 116.942 119.914 0.089 0.000 3.130 72 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 72 V C -0.253 175.959 176.094 0.196 0.000 1.158 72 V CA -1.273 61.106 62.300 0.132 0.000 1.029 72 V CB 2.409 34.307 31.823 0.125 0.000 1.057 72 V HN 0.177 nan 8.190 nan 0.000 0.436 73 N N 2.592 121.395 118.700 0.172 0.000 2.525 73 N HA 0.421 5.161 4.740 -0.000 0.000 0.271 73 N C -0.098 175.460 175.510 0.079 0.000 1.194 73 N CA -0.316 52.821 53.050 0.146 0.000 0.964 73 N CB 0.866 39.445 38.487 0.154 0.000 1.126 73 N HN 0.948 nan 8.380 nan 0.000 0.452 74 M N 2.625 122.156 119.600 -0.116 0.000 2.269 74 M HA 0.111 4.591 4.480 -0.000 0.000 0.350 74 M C -2.179 173.999 176.300 -0.204 0.000 1.429 74 M CA -1.034 53.990 55.300 -0.461 0.000 1.063 74 M CB 0.443 32.573 32.600 -0.783 0.000 1.841 74 M HN 0.326 nan 8.290 nan 0.000 0.455 75 P HA -0.088 nan 4.420 nan 0.000 0.265 75 P C 0.566 177.771 177.300 -0.159 0.000 1.187 75 P CA -0.114 62.922 63.100 -0.105 0.000 0.766 75 P CB 0.294 31.937 31.700 -0.095 0.000 0.820 76 I N 2.091 122.590 120.570 -0.119 0.000 2.286 76 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 76 I C 2.008 177.922 176.117 -0.339 0.000 1.115 76 I CA 1.657 62.882 61.300 -0.126 0.000 1.392 76 I CB -1.149 36.883 38.000 0.053 0.000 1.065 76 I HN 0.559 nan 8.210 nan 0.000 0.418 77 E N 1.111 121.092 120.200 -0.365 0.000 2.153 77 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 77 E C 2.293 178.627 176.600 -0.442 0.000 0.988 77 E CA 1.176 57.258 56.400 -0.529 0.000 0.811 77 E CB 0.144 29.732 29.700 -0.188 0.000 0.746 77 E HN 0.448 nan 8.360 nan 0.000 0.466 78 A N 0.307 122.946 122.820 -0.301 0.000 1.898 78 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 78 A C 2.368 179.781 177.584 -0.286 0.000 1.181 78 A CA 1.169 53.053 52.037 -0.255 0.000 0.620 78 A CB -0.602 18.256 19.000 -0.237 0.000 0.819 78 A HN 0.206 nan 8.150 nan 0.000 0.442 79 V N 0.017 119.746 119.914 -0.309 0.000 2.282 79 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 79 V C 3.069 178.995 176.094 -0.281 0.000 1.057 79 V CA 2.168 64.310 62.300 -0.264 0.000 1.032 79 V CB -1.240 30.456 31.823 -0.212 0.000 0.645 79 V HN 0.626 nan 8.190 nan 0.000 0.447 80 A N -0.408 122.144 122.820 -0.446 0.000 1.902 80 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 80 A C 2.390 179.793 177.584 -0.302 0.000 1.181 80 A CA 2.475 54.227 52.037 -0.474 0.000 0.623 80 A CB -0.995 17.367 19.000 -1.063 0.000 0.818 80 A HN 0.523 nan 8.150 nan 0.000 0.443 81 T N 0.183 114.561 114.554 -0.293 0.000 2.788 81 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 81 T C 1.809 176.437 174.700 -0.120 0.000 1.044 81 T CA 1.404 63.404 62.100 -0.167 0.000 1.139 81 T CB -0.369 68.414 68.868 -0.141 0.000 0.867 81 T HN 0.287 nan 8.240 nan 0.000 0.454 82 L N 1.007 122.150 121.223 -0.134 0.000 2.012 82 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 82 L C 2.187 179.010 176.870 -0.077 0.000 1.073 82 L CA 1.623 56.407 54.840 -0.093 0.000 0.748 82 L CB -0.820 41.177 42.059 -0.103 0.000 0.891 82 L HN 0.240 nan 8.230 nan 0.000 0.431 83 L N -1.539 119.625 121.223 -0.099 0.000 2.046 83 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 83 L C 2.599 179.434 176.870 -0.058 0.000 1.077 83 L CA 1.336 56.125 54.840 -0.085 0.000 0.747 83 L CB -0.643 41.357 42.059 -0.098 0.000 0.896 83 L HN 0.256 nan 8.230 nan 0.000 0.432 84 S N -0.031 115.633 115.700 -0.060 0.000 2.368 84 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 84 S C 1.775 176.363 174.600 -0.020 0.000 1.044 84 S CA 1.743 59.923 58.200 -0.035 0.000 1.062 84 S CB -0.286 62.891 63.200 -0.039 0.000 0.931 84 S HN 0.463 nan 8.310 nan 0.000 0.440 85 N N 0.636 119.322 118.700 -0.023 0.000 2.188 85 N HA 0.019 4.759 4.740 -0.000 0.000 0.184 85 N C 1.756 177.276 175.510 0.017 0.000 1.018 85 N CA 1.030 54.077 53.050 -0.005 0.000 0.858 85 N CB -0.336 38.146 38.487 -0.008 0.000 0.989 85 N HN 0.450 nan 8.380 nan 0.000 0.426 86 M N 0.048 119.659 119.600 0.018 0.000 2.117 86 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 86 M C 1.611 177.979 176.300 0.114 0.000 1.065 86 M CA 1.219 56.556 55.300 0.061 0.000 1.114 86 M CB -0.191 32.423 32.600 0.023 0.000 1.361 86 M HN 0.027 nan 8.290 nan 0.000 0.408 87 L N 0.304 121.570 121.223 0.073 0.000 2.109 87 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 87 L C 2.209 179.122 176.870 0.072 0.000 1.086 87 L CA 1.518 56.433 54.840 0.124 0.000 0.760 87 L CB -1.271 40.825 42.059 0.062 0.000 0.910 87 L HN 0.396 nan 8.230 nan 0.000 0.437 88 N N -0.323 118.393 118.700 0.026 0.000 2.106 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 88 N C 1.838 177.346 175.510 -0.003 0.000 1.029 88 N CA 1.139 54.182 53.050 -0.011 0.000 0.848 88 N CB 0.140 38.617 38.487 -0.015 0.000 1.007 88 N HN 0.398 nan 8.380 nan 0.000 0.423 89 Q N 0.003 119.821 119.800 0.030 0.000 2.133 89 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 89 Q C 1.303 177.328 176.000 0.041 0.000 0.991 89 Q CA 1.845 57.672 55.803 0.040 0.000 0.867 89 Q CB 0.059 28.831 28.738 0.056 0.000 0.911 89 Q HN 0.408 nan 8.270 nan 0.000 0.417 90 V N -1.483 118.459 119.914 0.047 0.000 2.955 90 V HA 0.158 4.278 4.120 -0.000 0.000 0.379 90 V C 1.065 177.142 176.094 -0.028 0.000 1.288 90 V CA -0.053 62.258 62.300 0.018 0.000 1.358 90 V CB -0.118 31.700 31.823 -0.007 0.000 1.406 90 V HN 0.274 nan 8.190 nan 0.000 0.569 91 K N -0.069 120.274 120.400 -0.094 0.000 2.152 91 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 91 K C 1.376 177.819 176.600 -0.261 0.000 1.048 91 K CA 2.027 58.180 56.287 -0.223 0.000 0.933 91 K CB -0.574 31.696 32.500 -0.384 0.000 0.721 91 K HN 0.570 nan 8.250 nan 0.000 0.447 92 Y N 0.212 120.509 120.300 -0.004 0.000 2.490 92 Y HA 0.232 4.782 4.550 -0.000 0.000 0.281 92 Y C 0.952 176.837 175.900 -0.026 0.000 1.174 92 Y CA -0.069 58.024 58.100 -0.011 0.000 1.295 92 Y CB 0.466 38.922 38.460 -0.007 0.000 1.062 92 Y HN -0.010 nan 8.280 nan 0.000 0.522 93 M N 1.234 120.865 119.600 0.052 0.000 3.600 93 M HA 0.242 4.722 4.480 -0.000 0.000 0.397 93 M C -2.843 173.394 176.300 -0.105 0.000 1.860 93 M CA -1.408 53.882 55.300 -0.016 0.000 0.514 93 M CB 1.240 33.826 32.600 -0.023 0.000 1.473 93 M HN -0.149 nan 8.290 nan 0.000 0.485 94 P HA 0.252 nan 4.420 nan 0.000 0.279 94 P C -1.207 175.992 177.300 -0.168 0.000 1.276 94 P CA -0.166 62.874 63.100 -0.100 0.000 0.801 94 P CB 0.526 32.210 31.700 -0.026 0.000 1.127 95 Y N -0.126 120.160 120.300 -0.023 0.000 2.402 95 Y HA 0.216 4.766 4.550 -0.000 0.000 0.333 95 Y C 1.307 177.192 175.900 -0.025 0.000 1.076 95 Y CA 0.048 58.128 58.100 -0.033 0.000 1.299 95 Y CB 0.226 38.658 38.460 -0.048 0.000 1.197 95 Y HN 0.038 nan 8.280 nan 0.000 0.517 96 M N 6.267 125.928 119.600 0.103 0.000 3.117 96 M HA 0.319 4.799 4.480 -0.000 0.000 0.292 96 M C -0.970 175.368 176.300 0.063 0.000 1.357 96 M CA -0.380 54.957 55.300 0.062 0.000 1.463 96 M CB -0.358 32.263 32.600 0.035 0.000 1.105 96 M HN 0.481 nan 8.290 nan 0.000 0.553 97 V N -0.926 119.028 119.914 0.066 0.000 3.160 97 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 97 V C -1.132 174.987 176.094 0.042 0.000 1.181 97 V CA -0.841 61.488 62.300 0.050 0.000 1.047 97 V CB 2.455 34.300 31.823 0.037 0.000 1.068 97 V HN 0.579 nan 8.190 nan 0.000 0.441 98 Q N 1.302 121.126 119.800 0.041 0.000 2.294 98 Q HA 0.646 4.986 4.340 -0.000 0.000 0.264 98 Q C -1.808 174.221 176.000 0.048 0.000 0.992 98 Q CA -0.431 55.399 55.803 0.046 0.000 0.747 98 Q CB 2.257 31.027 28.738 0.054 0.000 1.262 98 Q HN 0.795 nan 8.270 nan 0.000 0.452 99 L N 3.575 124.824 121.223 0.044 0.000 2.334 99 L HA 0.608 4.948 4.340 -0.000 0.000 0.276 99 L C -0.619 176.294 176.870 0.071 0.000 1.014 99 L CA -0.844 54.023 54.840 0.045 0.000 0.815 99 L CB 1.463 43.530 42.059 0.014 0.000 1.268 99 L HN 0.399 nan 8.230 nan 0.000 0.428 100 L N 3.431 124.704 121.223 0.083 0.000 2.313 100 L HA 0.566 4.905 4.340 -0.000 0.000 0.283 100 L C -0.742 176.197 176.870 0.114 0.000 1.013 100 L CA -0.760 54.143 54.840 0.104 0.000 0.816 100 L CB 2.241 44.356 42.059 0.094 0.000 1.236 100 L HN 0.278 nan 8.230 nan 0.000 0.419 101 V N 2.409 122.412 119.914 0.147 0.000 2.378 101 V HA 0.701 4.821 4.120 -0.000 0.000 0.288 101 V C 0.343 176.563 176.094 0.209 0.000 1.016 101 V CA -0.392 61.994 62.300 0.143 0.000 0.840 101 V CB 1.592 33.465 31.823 0.084 0.000 0.994 101 V HN 0.879 nan 8.190 nan 0.000 0.431 102 G N 2.382 111.293 108.800 0.185 0.000 2.524 102 G HA2 0.875 4.835 3.960 -0.000 0.000 0.310 102 G HA3 0.875 4.835 3.960 -0.000 0.000 0.310 102 G C -0.373 174.650 174.900 0.204 0.000 1.279 102 G CA -0.197 45.022 45.100 0.198 0.000 0.974 102 G HN 1.189 nan 8.290 nan 0.000 0.484 103 G N -0.555 108.377 108.800 0.219 0.000 2.320 103 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 103 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 103 G C -1.874 173.160 174.900 0.222 0.000 1.306 103 G CA -0.737 44.497 45.100 0.222 0.000 0.836 103 G HN 0.629 nan 8.290 nan 0.000 0.517 104 I N 2.079 122.771 120.570 0.203 0.000 2.418 104 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 104 I C -0.177 175.997 176.117 0.095 0.000 1.008 104 I CA -0.460 60.914 61.300 0.123 0.000 1.104 104 I CB 1.284 39.283 38.000 -0.002 0.000 1.264 104 I HN 0.858 nan 8.210 nan 0.000 0.438 105 D N 3.387 123.873 120.400 0.143 0.000 3.132 105 D HA 0.050 4.690 4.640 -0.000 0.000 0.233 105 D C 1.540 177.867 176.300 0.045 0.000 1.216 105 D CA 0.589 54.640 54.000 0.085 0.000 1.227 105 D CB -0.315 40.542 40.800 0.095 0.000 0.930 105 D HN 0.444 nan 8.370 nan 0.000 0.202 106 T N -2.233 112.371 114.554 0.084 0.000 2.896 106 T HA 0.364 4.714 4.350 -0.000 0.000 0.263 106 T C 0.975 175.695 174.700 0.033 0.000 1.050 106 T CA 0.742 62.871 62.100 0.048 0.000 1.140 106 T CB -0.424 68.479 68.868 0.059 0.000 0.877 106 T HN 0.510 nan 8.240 nan 0.000 0.457 107 A N 1.663 124.523 122.820 0.065 0.000 2.464 107 A HA 0.872 5.192 4.320 -0.000 0.000 0.268 107 A C -2.915 174.598 177.584 -0.118 0.000 1.244 107 A CA -2.187 49.812 52.037 -0.063 0.000 0.871 107 A CB 0.869 19.785 19.000 -0.139 0.000 1.400 107 A HN 0.305 nan 8.150 nan 0.000 0.455 108 P HA 0.589 nan 4.420 nan 0.000 0.285 108 P C -1.432 175.607 177.300 -0.435 0.000 1.269 108 P CA -0.043 62.954 63.100 -0.171 0.000 0.844 108 P CB 1.075 32.721 31.700 -0.089 0.000 1.094 109 H N -0.900 118.203 119.070 0.055 0.000 3.038 109 H HA 0.391 4.947 4.556 -0.000 0.000 0.362 109 H C -1.291 174.068 175.328 0.052 0.000 1.167 109 H CA -0.661 55.407 56.048 0.034 0.000 1.197 109 H CB 1.969 31.831 29.762 0.167 0.000 1.840 109 H HN 0.066 nan 8.280 nan 0.000 0.540 110 V N 3.639 123.580 119.914 0.045 0.000 2.531 110 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 110 V C -0.801 175.240 176.094 -0.088 0.000 1.034 110 V CA -0.589 61.746 62.300 0.059 0.000 0.865 110 V CB 1.557 33.393 31.823 0.022 0.000 0.995 110 V HN 0.474 nan 8.190 nan 0.000 0.424 111 F N 2.045 122.030 119.950 0.058 0.000 2.508 111 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 111 F C 0.441 176.262 175.800 0.035 0.000 1.090 111 F CA -0.377 57.645 58.000 0.038 0.000 0.945 111 F CB 2.331 41.342 39.000 0.019 0.000 1.156 111 F HN 0.419 nan 8.300 nan 0.000 0.463 112 S N 3.761 119.586 115.700 0.209 0.000 2.478 112 S HA 0.800 5.270 4.470 -0.000 0.000 0.312 112 S C -1.024 173.654 174.600 0.129 0.000 1.094 112 S CA -0.397 57.887 58.200 0.141 0.000 1.081 112 S CB 0.315 63.578 63.200 0.105 0.000 1.007 112 S HN 0.479 nan 8.310 nan 0.000 0.475 113 I N 4.235 124.862 120.570 0.095 0.000 2.466 113 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 113 I C -0.659 175.484 176.117 0.044 0.000 1.026 113 I CA -0.783 60.555 61.300 0.063 0.000 1.078 113 I CB 2.119 40.141 38.000 0.037 0.000 1.249 113 I HN 0.668 nan 8.210 nan 0.000 0.429 114 D N 4.798 125.219 120.400 0.035 0.000 2.437 114 D HA 0.463 5.103 4.640 -0.000 0.000 0.259 114 D C 0.917 177.231 176.300 0.023 0.000 1.118 114 D CA -0.728 53.288 54.000 0.028 0.000 1.017 114 D CB 1.168 41.981 40.800 0.021 0.000 1.120 114 D HN 0.484 nan 8.370 nan 0.000 0.541 115 A N -0.394 122.440 122.820 0.024 0.000 2.216 115 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 115 A C 1.729 179.322 177.584 0.015 0.000 1.160 115 A CA 1.165 53.222 52.037 0.033 0.000 0.725 115 A CB -0.917 18.103 19.000 0.033 0.000 0.784 115 A HN 0.636 nan 8.150 nan 0.000 0.472 116 A N -2.058 120.756 122.820 -0.009 0.000 2.390 116 A HA 0.470 4.790 4.320 -0.000 0.000 0.232 116 A C 1.547 179.116 177.584 -0.025 0.000 1.233 116 A CA 0.922 52.934 52.037 -0.041 0.000 0.907 116 A CB -0.531 18.430 19.000 -0.066 0.000 0.967 116 A HN 1.726 nan 8.150 nan 0.000 0.512 117 G N -1.106 107.692 108.800 -0.003 0.000 2.136 117 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.242 117 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.242 117 G C 0.635 175.535 174.900 0.001 0.000 0.989 117 G CA 0.110 45.209 45.100 -0.002 0.000 0.682 117 G HN 1.403 nan 8.290 nan 0.000 0.522 118 G N -0.057 108.747 108.800 0.006 0.000 2.364 118 G HA2 0.557 4.517 3.960 -0.000 0.000 0.267 118 G HA3 0.557 4.517 3.960 -0.000 0.000 0.267 118 G C 0.123 175.046 174.900 0.039 0.000 1.233 118 G CA 0.975 46.086 45.100 0.018 0.000 0.885 118 G HN 1.261 nan 8.290 nan 0.000 0.490 119 S N 1.181 116.916 115.700 0.059 0.000 2.500 119 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 119 S C -0.745 173.956 174.600 0.168 0.000 1.092 119 S CA -0.592 57.679 58.200 0.119 0.000 1.030 119 S CB 1.674 64.930 63.200 0.093 0.000 1.031 119 S HN 0.565 nan 8.310 nan 0.000 0.483 120 V N 4.176 124.207 119.914 0.195 0.000 2.733 120 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 120 V C -0.399 175.682 176.094 -0.021 0.000 1.084 120 V CA -0.815 61.546 62.300 0.101 0.000 0.905 120 V CB 1.872 33.716 31.823 0.035 0.000 1.010 120 V HN 0.959 nan 8.190 nan 0.000 0.424 121 E N 2.604 122.668 120.200 -0.228 0.000 2.227 121 E HA 0.513 4.863 4.350 -0.000 0.000 0.282 121 E C -1.334 175.090 176.600 -0.293 0.000 1.015 121 E CA -0.252 55.801 56.400 -0.579 0.000 0.823 121 E CB 1.443 30.649 29.700 -0.823 0.000 1.081 121 E HN 0.757 nan 8.360 nan 0.000 0.396 122 D N 1.799 122.042 120.400 -0.262 0.000 2.592 122 D HA 0.226 4.866 4.640 -0.000 0.000 0.263 122 D C 0.712 176.879 176.300 -0.223 0.000 1.132 122 D CA -0.589 53.282 54.000 -0.214 0.000 0.996 122 D CB 1.211 41.903 40.800 -0.180 0.000 1.442 122 D HN 0.493 nan 8.370 nan 0.000 0.486 123 I N -1.421 118.983 120.570 -0.276 0.000 3.059 123 I HA 0.218 4.388 4.170 -0.000 0.000 0.270 123 I C -0.360 175.632 176.117 -0.208 0.000 1.238 123 I CA 0.419 61.587 61.300 -0.221 0.000 1.478 123 I CB -0.207 37.692 38.000 -0.169 0.000 1.097 123 I HN 0.259 nan 8.210 nan 0.000 0.455 124 Y N 0.021 120.181 120.300 -0.233 0.000 2.609 124 Y HA 0.877 5.427 4.550 -0.000 0.000 0.336 124 Y C -1.031 174.772 175.900 -0.162 0.000 1.129 124 Y CA -1.758 56.188 58.100 -0.256 0.000 1.040 124 Y CB 0.592 38.782 38.460 -0.449 0.000 1.310 124 Y HN 0.044 nan 8.280 nan 0.000 0.460 125 A N 1.142 124.012 122.820 0.084 0.000 2.589 125 A HA 0.791 5.111 4.320 -0.000 0.000 0.296 125 A C -1.469 176.053 177.584 -0.103 0.000 1.062 125 A CA -0.197 51.875 52.037 0.058 0.000 0.686 125 A CB 1.621 20.678 19.000 0.095 0.000 1.282 125 A HN 1.252 nan 8.150 nan 0.000 0.404 126 S N -0.338 115.283 115.700 -0.131 0.000 2.569 126 S HA 0.921 5.391 4.470 -0.000 0.000 0.280 126 S C -0.508 174.165 174.600 0.122 0.000 1.111 126 S CA 0.355 58.501 58.200 -0.090 0.000 0.887 126 S CB 1.699 64.726 63.200 -0.289 0.000 1.095 126 S HN 2.019 nan 8.310 nan 0.000 0.476 127 T N -0.174 114.432 114.554 0.087 0.000 2.883 127 T HA 0.885 5.235 4.350 -0.000 0.000 0.301 127 T C 0.214 174.965 174.700 0.086 0.000 1.158 127 T CA -0.075 62.087 62.100 0.103 0.000 1.007 127 T CB 0.781 69.701 68.868 0.087 0.000 1.186 127 T HN 2.005 nan 8.240 nan 0.000 0.499 128 G N 0.858 109.708 108.800 0.083 0.000 2.661 128 G HA2 0.064 4.024 3.960 -0.000 0.000 0.685 128 G HA3 0.064 4.024 3.960 -0.000 0.000 0.685 128 G C 0.702 175.654 174.900 0.087 0.000 1.298 128 G CA 0.403 45.550 45.100 0.078 0.000 0.855 128 G HN 1.942 nan 8.290 nan 0.000 0.560 129 S N -1.002 114.750 115.700 0.088 0.000 2.400 129 S HA 0.029 4.499 4.470 -0.000 0.000 0.232 129 S C 2.359 177.057 174.600 0.164 0.000 1.025 129 S CA 2.108 60.370 58.200 0.104 0.000 0.993 129 S CB -0.289 62.971 63.200 0.100 0.000 0.808 129 S HN 2.185 nan 8.310 nan 0.000 0.478 130 G N 1.261 110.174 108.800 0.189 0.000 2.920 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.208 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.208 130 G C 1.432 176.497 174.900 0.276 0.000 1.159 130 G CA 0.507 45.802 45.100 0.324 0.000 0.784 130 G HN 0.704 nan 8.290 nan 0.000 0.535 131 S N 1.630 117.422 115.700 0.155 0.000 2.399 131 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 131 S C 0.179 174.888 174.600 0.182 0.000 1.022 131 S CA 1.093 59.388 58.200 0.158 0.000 0.983 131 S CB -0.842 62.476 63.200 0.197 0.000 0.803 131 S HN 0.285 nan 8.310 nan 0.000 0.480 132 P HA 0.065 nan 4.420 nan 0.000 0.221 132 P C 0.850 178.051 177.300 -0.164 0.000 1.150 132 P CA 0.777 63.800 63.100 -0.129 0.000 0.800 132 P CB -0.268 31.194 31.700 -0.397 0.000 0.787 133 F N -0.881 119.118 119.950 0.081 0.000 2.206 133 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 133 F C 2.373 178.188 175.800 0.024 0.000 1.090 133 F CA 0.845 58.872 58.000 0.045 0.000 1.323 133 F CB -1.719 37.296 39.000 0.024 0.000 1.028 133 F HN -0.275 nan 8.300 nan 0.000 0.492 134 V N -1.059 118.954 119.914 0.165 0.000 2.295 134 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 134 V C 2.079 178.127 176.094 -0.076 0.000 1.049 134 V CA 1.744 64.042 62.300 -0.003 0.000 1.024 134 V CB -0.834 30.935 31.823 -0.090 0.000 0.648 134 V HN 0.259 nan 8.190 nan 0.000 0.447 135 Y N 1.323 121.607 120.300 -0.027 0.000 2.207 135 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 135 Y C 2.469 178.350 175.900 -0.031 0.000 1.156 135 Y CA 1.610 59.690 58.100 -0.034 0.000 1.182 135 Y CB -0.982 37.476 38.460 -0.003 0.000 0.979 135 Y HN 0.273 nan 8.280 nan 0.000 0.521 136 G N -0.819 108.058 108.800 0.128 0.000 2.421 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 136 G C 1.821 176.753 174.900 0.052 0.000 1.171 136 G CA 1.325 46.477 45.100 0.088 0.000 0.775 136 G HN 0.266 nan 8.290 nan 0.000 0.543 137 V N 1.139 121.071 119.914 0.030 0.000 2.261 137 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 137 V C 2.949 179.012 176.094 -0.052 0.000 1.047 137 V CA 1.590 63.888 62.300 -0.004 0.000 1.015 137 V CB -0.541 31.274 31.823 -0.013 0.000 0.642 137 V HN 0.335 nan 8.190 nan 0.000 0.446 138 L N -0.565 120.565 121.223 -0.154 0.000 2.012 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 138 L C 2.764 179.550 176.870 -0.140 0.000 1.073 138 L CA 1.529 56.181 54.840 -0.314 0.000 0.748 138 L CB -0.829 40.703 42.059 -0.877 0.000 0.891 138 L HN 0.337 nan 8.230 nan 0.000 0.431 139 E N -0.245 119.949 120.200 -0.009 0.000 2.097 139 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 139 E C 2.356 179.021 176.600 0.109 0.000 1.000 139 E CA 1.744 58.225 56.400 0.136 0.000 0.804 139 E CB -0.121 29.665 29.700 0.144 0.000 0.740 139 E HN 0.336 nan 8.360 nan 0.000 0.454 140 S N -0.142 115.597 115.700 0.064 0.000 2.371 140 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 140 S C 1.663 176.294 174.600 0.052 0.000 1.036 140 S CA 0.799 59.032 58.200 0.055 0.000 0.965 140 S CB 0.152 63.374 63.200 0.038 0.000 0.845 140 S HN 0.208 nan 8.310 nan 0.000 0.475 141 Q N -0.964 118.861 119.800 0.040 0.000 2.282 141 Q HA 0.201 4.540 4.340 -0.000 0.000 0.206 141 Q C -0.653 175.376 176.000 0.048 0.000 0.878 141 Q CA -0.235 55.585 55.803 0.028 0.000 0.944 141 Q CB 0.498 29.240 28.738 0.006 0.000 1.100 141 Q HN 0.663 nan 8.270 nan 0.000 0.509 142 Y N 0.777 121.049 120.300 -0.046 0.000 2.304 142 Y HA 0.334 4.884 4.550 -0.000 0.000 0.328 142 Y C -0.569 175.349 175.900 0.030 0.000 1.123 142 Y CA -0.240 57.841 58.100 -0.031 0.000 1.218 142 Y CB 1.304 39.720 38.460 -0.074 0.000 1.207 142 Y HN -0.242 nan 8.280 nan 0.000 0.495 143 S N 4.150 119.417 115.700 -0.722 0.000 2.521 143 S HA 0.264 4.734 4.470 -0.000 0.000 0.295 143 S C 0.410 174.493 174.600 -0.861 0.000 1.098 143 S CA -0.694 57.145 58.200 -0.600 0.000 0.999 143 S CB 1.262 64.299 63.200 -0.272 0.000 1.034 143 S HN 0.937 nan 8.310 nan 0.000 0.483 144 E N 1.995 121.907 120.200 -0.479 0.000 2.209 144 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 144 E C 1.074 177.571 176.600 -0.172 0.000 0.993 144 E CA 0.908 57.171 56.400 -0.228 0.000 0.819 144 E CB 0.107 29.791 29.700 -0.028 0.000 0.745 144 E HN 0.423 nan 8.360 nan 0.000 0.477 145 K N 0.102 120.402 120.400 -0.167 0.000 2.432 145 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 145 K C 0.832 177.363 176.600 -0.115 0.000 1.038 145 K CA 0.294 56.515 56.287 -0.109 0.000 0.986 145 K CB -0.206 32.243 32.500 -0.085 0.000 0.782 145 K HN 0.227 nan 8.250 nan 0.000 0.485 146 M N 2.171 121.669 119.600 -0.170 0.000 2.248 146 M HA -0.071 4.409 4.480 -0.000 0.000 0.343 146 M C 0.977 177.229 176.300 -0.079 0.000 1.243 146 M CA 0.456 55.677 55.300 -0.131 0.000 1.025 146 M CB 0.216 32.715 32.600 -0.168 0.000 1.759 146 M HN 0.140 nan 8.290 nan 0.000 0.452 147 T N 0.069 114.589 114.554 -0.057 0.000 2.726 147 T HA 0.173 4.523 4.350 -0.000 0.000 0.294 147 T C 1.099 175.780 174.700 -0.031 0.000 1.013 147 T CA -1.016 61.061 62.100 -0.039 0.000 0.996 147 T CB 0.763 69.611 68.868 -0.033 0.000 1.016 147 T HN 0.440 nan 8.240 nan 0.000 0.529 148 V N 1.410 121.310 119.914 -0.023 0.000 2.343 148 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 148 V C 2.444 178.526 176.094 -0.020 0.000 1.051 148 V CA 2.291 64.581 62.300 -0.018 0.000 1.036 148 V CB -0.996 30.817 31.823 -0.016 0.000 0.654 148 V HN 0.901 nan 8.190 nan 0.000 0.451 149 D N -0.416 119.971 120.400 -0.021 0.000 2.178 149 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 149 D C 2.189 178.475 176.300 -0.023 0.000 0.974 149 D CA 1.006 54.993 54.000 -0.022 0.000 0.841 149 D CB -0.104 40.684 40.800 -0.020 0.000 0.953 149 D HN 0.523 nan 8.370 nan 0.000 0.478 150 E N -0.018 120.166 120.200 -0.027 0.000 2.106 150 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 150 E C 2.226 178.810 176.600 -0.026 0.000 0.984 150 E CA 1.009 57.390 56.400 -0.031 0.000 0.806 150 E CB -0.144 29.530 29.700 -0.043 0.000 0.750 150 E HN 0.334 nan 8.360 nan 0.000 0.458 151 G N 0.634 109.421 108.800 -0.020 0.000 2.394 151 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 151 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 151 G C 1.729 176.625 174.900 -0.007 0.000 1.176 151 G CA 0.534 45.633 45.100 -0.001 0.000 0.786 151 G HN 0.111 nan 8.290 nan 0.000 0.533 152 V N 1.583 121.488 119.914 -0.016 0.000 2.324 152 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 152 V C 2.609 178.689 176.094 -0.023 0.000 1.060 152 V CA 2.349 64.635 62.300 -0.023 0.000 1.042 152 V CB -0.432 31.375 31.823 -0.027 0.000 0.650 152 V HN 0.275 nan 8.190 nan 0.000 0.450 153 D N -0.415 119.972 120.400 -0.022 0.000 2.097 153 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 153 D C 1.963 178.250 176.300 -0.022 0.000 0.989 153 D CA 1.202 55.190 54.000 -0.022 0.000 0.827 153 D CB -0.398 40.389 40.800 -0.021 0.000 0.966 153 D HN 0.357 nan 8.370 nan 0.000 0.456 154 L N 0.950 122.162 121.223 -0.019 0.000 2.042 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 154 L C 2.361 179.213 176.870 -0.031 0.000 1.076 154 L CA 1.547 56.375 54.840 -0.020 0.000 0.749 154 L CB -0.631 41.427 42.059 -0.002 0.000 0.893 154 L HN 0.080 nan 8.230 nan 0.000 0.432 155 V N -2.948 116.947 119.914 -0.032 0.000 2.453 155 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 155 V C 2.437 178.508 176.094 -0.038 0.000 1.048 155 V CA 1.699 63.972 62.300 -0.045 0.000 1.049 155 V CB -0.978 30.820 31.823 -0.042 0.000 0.672 155 V HN 0.412 nan 8.190 nan 0.000 0.457 156 I N 0.028 120.579 120.570 -0.031 0.000 2.264 156 I HA -0.209 3.960 4.170 -0.000 0.000 0.248 156 I C 3.036 179.137 176.117 -0.027 0.000 1.111 156 I CA 2.059 63.342 61.300 -0.028 0.000 1.382 156 I CB -0.393 37.592 38.000 -0.026 0.000 1.060 156 I HN 0.229 nan 8.210 nan 0.000 0.418 157 R N 0.571 121.055 120.500 -0.027 0.000 2.062 157 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 157 R C 2.480 178.766 176.300 -0.024 0.000 1.136 157 R CA 1.477 57.563 56.100 -0.024 0.000 0.948 157 R CB -0.380 29.907 30.300 -0.021 0.000 0.845 157 R HN 0.353 nan 8.270 nan 0.000 0.430 158 A N 1.380 124.182 122.820 -0.031 0.000 1.884 158 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 158 A C 2.141 179.716 177.584 -0.015 0.000 1.197 158 A CA 1.736 53.755 52.037 -0.030 0.000 0.637 158 A CB -0.738 18.220 19.000 -0.070 0.000 0.827 158 A HN 0.333 nan 8.150 nan 0.000 0.450 159 I N -0.588 119.968 120.570 -0.023 0.000 2.315 159 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 159 I C 2.477 178.581 176.117 -0.022 0.000 1.117 159 I CA 1.413 62.704 61.300 -0.015 0.000 1.404 159 I CB -0.352 37.636 38.000 -0.019 0.000 1.071 159 I HN 0.236 nan 8.210 nan 0.000 0.419 160 S N 0.535 116.219 115.700 -0.027 0.000 2.447 160 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 160 S C 2.133 176.703 174.600 -0.050 0.000 1.006 160 S CA 1.092 59.271 58.200 -0.036 0.000 0.957 160 S CB -0.058 63.123 63.200 -0.030 0.000 0.773 160 S HN 0.523 nan 8.310 nan 0.000 0.507 161 A N 1.545 124.339 122.820 -0.043 0.000 1.874 161 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 161 A C 2.357 179.857 177.584 -0.141 0.000 1.189 161 A CA 1.364 53.363 52.037 -0.064 0.000 0.615 161 A CB -1.160 17.834 19.000 -0.009 0.000 0.830 161 A HN 0.481 nan 8.150 nan 0.000 0.443 162 A N 0.121 122.899 122.820 -0.070 0.000 1.917 162 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 162 A C 2.082 179.555 177.584 -0.185 0.000 1.182 162 A CA 2.075 54.054 52.037 -0.096 0.000 0.633 162 A CB -0.534 18.526 19.000 0.101 0.000 0.819 162 A HN 0.545 nan 8.150 nan 0.000 0.448 163 K N -0.725 119.611 120.400 -0.106 0.000 2.152 163 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 163 K C 2.138 178.660 176.600 -0.131 0.000 1.048 163 K CA 1.458 57.690 56.287 -0.092 0.000 0.933 163 K CB -0.098 32.368 32.500 -0.057 0.000 0.721 163 K HN 0.511 nan 8.250 nan 0.000 0.447 164 Q N -0.207 119.491 119.800 -0.169 0.000 2.389 164 Q HA -0.001 4.338 4.340 -0.000 0.000 0.204 164 Q C 0.971 176.833 176.000 -0.230 0.000 0.944 164 Q CA 0.745 56.451 55.803 -0.162 0.000 0.908 164 Q CB 0.590 29.249 28.738 -0.132 0.000 1.002 164 Q HN 0.185 nan 8.270 nan 0.000 0.493 165 R N 0.327 120.578 120.500 -0.416 0.000 2.600 165 R HA 0.192 4.532 4.340 -0.000 0.000 0.392 165 R C -0.688 175.319 176.300 -0.488 0.000 1.032 165 R CA 0.002 55.777 56.100 -0.543 0.000 1.139 165 R CB 0.773 30.492 30.300 -0.968 0.000 1.400 165 R HN -0.002 nan 8.270 nan 0.000 0.566 166 D N 0.104 120.339 120.400 -0.275 0.000 2.602 166 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 166 D C 0.756 177.039 176.300 -0.027 0.000 1.325 166 D CA -0.228 53.734 54.000 -0.062 0.000 0.952 166 D CB 1.480 42.305 40.800 0.042 0.000 1.317 166 D HN -0.042 nan 8.370 nan 0.000 0.577 167 S N 2.022 117.723 115.700 0.002 0.000 2.522 167 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 167 S C 1.774 176.385 174.600 0.020 0.000 0.986 167 S CA 0.478 58.681 58.200 0.005 0.000 0.929 167 S CB 0.130 63.338 63.200 0.014 0.000 0.769 167 S HN 0.411 nan 8.310 nan 0.000 0.529 168 A N 0.839 123.680 122.820 0.035 0.000 2.167 168 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 168 A C 1.023 178.626 177.584 0.031 0.000 1.151 168 A CA 0.092 52.152 52.037 0.039 0.000 0.735 168 A CB -0.133 18.900 19.000 0.055 0.000 0.802 168 A HN 0.431 nan 8.150 nan 0.000 0.467 169 S N -1.354 114.359 115.700 0.023 0.000 2.503 169 S HA 0.736 5.206 4.470 -0.000 0.000 0.301 169 S C 0.058 174.657 174.600 -0.003 0.000 1.087 169 S CA -0.006 58.203 58.200 0.015 0.000 1.042 169 S CB 1.841 65.053 63.200 0.020 0.000 1.043 169 S HN 1.046 nan 8.310 nan 0.000 0.489 170 G N 0.014 108.812 108.800 -0.003 0.000 2.320 170 G HA2 0.630 4.589 3.960 -0.000 0.000 0.296 170 G HA3 0.630 4.589 3.960 -0.000 0.000 0.296 170 G C -0.353 174.543 174.900 -0.006 0.000 1.306 170 G CA 0.368 45.462 45.100 -0.009 0.000 0.836 170 G HN 1.483 nan 8.290 nan 0.000 0.517 171 G N -1.325 107.470 108.800 -0.008 0.000 2.685 171 G HA2 0.359 4.319 3.960 -0.000 0.000 0.387 171 G HA3 0.359 4.319 3.960 -0.000 0.000 0.387 171 G C 0.027 174.920 174.900 -0.012 0.000 1.324 171 G CA 0.446 45.542 45.100 -0.007 0.000 0.878 171 G HN 2.080 nan 8.290 nan 0.000 0.527 172 M N 0.047 119.639 119.600 -0.013 0.000 2.248 172 M HA 0.570 5.050 4.480 -0.000 0.000 0.337 172 M C 0.621 176.908 176.300 -0.021 0.000 1.121 172 M CA -0.144 55.146 55.300 -0.017 0.000 1.155 172 M CB 0.112 32.701 32.600 -0.018 0.000 1.514 172 M HN 0.440 nan 8.290 nan 0.000 0.452 173 I N 4.192 124.748 120.570 -0.023 0.000 2.352 173 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 173 I C -0.426 175.672 176.117 -0.031 0.000 1.036 173 I CA -0.474 60.810 61.300 -0.026 0.000 1.336 173 I CB 0.537 38.522 38.000 -0.026 0.000 1.407 173 I HN 0.561 nan 8.210 nan 0.000 0.497 174 D N 6.001 126.379 120.400 -0.037 0.000 2.210 174 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 174 D C -0.465 175.809 176.300 -0.043 0.000 1.078 174 D CA -0.023 53.951 54.000 -0.043 0.000 0.875 174 D CB 2.040 42.806 40.800 -0.056 0.000 1.175 174 D HN 0.052 nan 8.370 nan 0.000 0.440 175 V N 0.518 120.402 119.914 -0.050 0.000 2.876 175 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 175 V C -0.474 175.557 176.094 -0.105 0.000 1.085 175 V CA -0.939 61.322 62.300 -0.065 0.000 0.945 175 V CB 1.965 33.754 31.823 -0.057 0.000 1.017 175 V HN 0.689 nan 8.190 nan 0.000 0.428 176 A N 2.735 125.463 122.820 -0.154 0.000 2.422 176 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 176 A C -1.330 176.091 177.584 -0.271 0.000 1.041 176 A CA -0.572 51.273 52.037 -0.320 0.000 0.708 176 A CB 2.011 20.674 19.000 -0.562 0.000 1.257 176 A HN 0.738 nan 8.150 nan 0.000 0.414 177 V N 2.875 122.625 119.914 -0.274 0.000 2.448 177 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 177 V C -0.485 175.513 176.094 -0.160 0.000 1.025 177 V CA -0.204 62.002 62.300 -0.158 0.000 0.859 177 V CB 1.442 33.210 31.823 -0.092 0.000 0.988 177 V HN 0.720 nan 8.190 nan 0.000 0.431 178 I N 4.895 125.423 120.570 -0.070 0.000 2.390 178 I HA 0.466 4.636 4.170 -0.000 0.000 0.283 178 I C 0.274 176.429 176.117 0.065 0.000 1.016 178 I CA -0.097 61.219 61.300 0.028 0.000 1.151 178 I CB 1.747 39.807 38.000 0.101 0.000 1.293 178 I HN 0.750 nan 8.210 nan 0.000 0.458 179 T N 1.197 115.803 114.554 0.086 0.000 2.932 179 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 179 T C 0.715 175.450 174.700 0.057 0.000 1.039 179 T CA -0.870 61.262 62.100 0.053 0.000 1.024 179 T CB 2.543 71.431 68.868 0.032 0.000 1.090 179 T HN 0.485 nan 8.240 nan 0.000 0.496 180 R N 0.870 121.342 120.500 -0.047 0.000 2.092 180 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 180 R C 2.212 178.490 176.300 -0.037 0.000 1.119 180 R CA 1.688 57.686 56.100 -0.170 0.000 0.970 180 R CB -0.416 29.789 30.300 -0.158 0.000 0.864 180 R HN 0.778 nan 8.270 nan 0.000 0.440 181 K N -0.122 120.288 120.400 0.017 0.000 1.973 181 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 181 K C 0.746 177.406 176.600 0.099 0.000 1.045 181 K CA 2.001 58.317 56.287 0.049 0.000 0.937 181 K CB -0.034 32.483 32.500 0.028 0.000 0.721 181 K HN 0.240 nan 8.250 nan 0.000 0.438 182 D N -0.269 120.191 120.400 0.099 0.000 2.339 182 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 182 D C 0.981 177.375 176.300 0.156 0.000 1.050 182 D CA 0.760 54.822 54.000 0.103 0.000 0.856 182 D CB 0.723 41.559 40.800 0.061 0.000 0.922 182 D HN 0.520 nan 8.370 nan 0.000 0.518 183 G N 1.547 110.506 108.800 0.265 0.000 2.553 183 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 183 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 183 G C -0.562 174.484 174.900 0.243 0.000 1.277 183 G CA -0.430 44.876 45.100 0.344 0.000 0.910 183 G HN 0.310 nan 8.290 nan 0.000 0.576 184 Y N 1.151 121.494 120.300 0.073 0.000 2.584 184 Y HA 0.470 5.019 4.550 -0.000 0.000 0.351 184 Y C 0.656 176.572 175.900 0.027 0.000 1.030 184 Y CA -0.086 58.042 58.100 0.047 0.000 1.332 184 Y CB 0.299 38.767 38.460 0.012 0.000 1.148 184 Y HN 0.540 nan 8.280 nan 0.000 0.528 185 V N 6.570 126.411 119.914 -0.122 0.000 2.459 185 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 185 V C -0.315 175.652 176.094 -0.213 0.000 1.029 185 V CA -1.122 61.142 62.300 -0.060 0.000 0.874 185 V CB 1.547 33.350 31.823 -0.034 0.000 0.985 185 V HN 0.639 nan 8.190 nan 0.000 0.438 186 Q N 3.789 123.555 119.800 -0.056 0.000 2.322 186 Q HA 0.465 4.805 4.340 -0.000 0.000 0.256 186 Q C -0.756 175.219 176.000 -0.041 0.000 0.960 186 Q CA -0.525 55.242 55.803 -0.059 0.000 0.934 186 Q CB 1.072 29.858 28.738 0.079 0.000 1.200 186 Q HN 0.700 nan 8.270 nan 0.000 0.435 187 L N 6.991 128.175 121.223 -0.064 0.000 2.540 187 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 187 L C -1.758 175.096 176.870 -0.027 0.000 1.212 187 L CA -1.349 53.465 54.840 -0.042 0.000 0.893 187 L CB -0.119 41.911 42.059 -0.048 0.000 1.138 187 L HN 0.481 nan 8.230 nan 0.000 0.491 188 P HA 0.070 nan 4.420 nan 0.000 0.271 188 P C 0.496 177.786 177.300 -0.016 0.000 1.218 188 P CA -0.344 62.748 63.100 -0.013 0.000 0.780 188 P CB 0.918 32.613 31.700 -0.008 0.000 0.901 189 T N 2.007 116.552 114.554 -0.015 0.000 2.597 189 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 189 T C 1.284 175.975 174.700 -0.014 0.000 1.053 189 T CA 2.572 64.663 62.100 -0.016 0.000 1.165 189 T CB -1.142 67.717 68.868 -0.014 0.000 0.863 189 T HN 0.687 nan 8.240 nan 0.000 0.427 190 D N 0.838 121.231 120.400 -0.012 0.000 2.228 190 D HA -0.199 4.441 4.640 -0.000 0.000 0.203 190 D C 1.971 178.264 176.300 -0.012 0.000 0.988 190 D CA 1.364 55.358 54.000 -0.010 0.000 0.864 190 D CB -0.512 40.283 40.800 -0.008 0.000 0.928 190 D HN 0.550 nan 8.370 nan 0.000 0.469 191 Q N -0.290 119.502 119.800 -0.013 0.000 2.187 191 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 191 Q C 2.049 178.039 176.000 -0.017 0.000 0.957 191 Q CA 0.678 56.473 55.803 -0.015 0.000 0.857 191 Q CB 0.000 28.729 28.738 -0.016 0.000 0.929 191 Q HN 0.446 nan 8.270 nan 0.000 0.453 192 I N 0.473 121.032 120.570 -0.019 0.000 2.277 192 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 192 I C 2.077 178.183 176.117 -0.018 0.000 1.094 192 I CA 1.064 62.351 61.300 -0.021 0.000 1.393 192 I CB -0.179 37.807 38.000 -0.024 0.000 1.078 192 I HN 0.221 nan 8.210 nan 0.000 0.417 193 E N 0.427 120.617 120.200 -0.016 0.000 2.097 193 E HA -0.282 4.068 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 1.790 58.182 56.400 -0.014 0.000 0.804 193 E CB -0.144 29.549 29.700 -0.012 0.000 0.740 193 E HN 0.372 nan 8.360 nan 0.000 0.454 194 S N 0.413 116.105 115.700 -0.013 0.000 2.383 194 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 194 S C 1.860 176.452 174.600 -0.013 0.000 1.030 194 S CA 1.172 59.364 58.200 -0.012 0.000 1.002 194 S CB -0.062 63.131 63.200 -0.012 0.000 0.829 194 S HN 0.176 nan 8.310 nan 0.000 0.467 195 R N -0.128 120.363 120.500 -0.015 0.000 2.200 195 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 195 R C 2.232 178.522 176.300 -0.016 0.000 1.033 195 R CA 0.935 57.026 56.100 -0.016 0.000 1.000 195 R CB -0.297 29.992 30.300 -0.018 0.000 0.906 195 R HN 0.493 nan 8.270 nan 0.000 0.462 196 I N 0.305 120.865 120.570 -0.016 0.000 2.252 196 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 196 I C 2.682 178.790 176.117 -0.015 0.000 1.102 196 I CA 1.172 62.462 61.300 -0.017 0.000 1.385 196 I CB -0.197 37.793 38.000 -0.017 0.000 1.064 196 I HN 0.114 nan 8.210 nan 0.000 0.414 197 R N 0.997 121.489 120.500 -0.013 0.000 2.073 197 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 197 R C 2.288 178.581 176.300 -0.012 0.000 1.134 197 R CA 1.603 57.696 56.100 -0.012 0.000 0.952 197 R CB -0.063 30.231 30.300 -0.011 0.000 0.850 197 R HN 0.169 nan 8.270 nan 0.000 0.433 198 K N 0.008 120.401 120.400 -0.012 0.000 2.288 198 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 198 K C 1.696 178.288 176.600 -0.012 0.000 1.048 198 K CA 0.757 57.037 56.287 -0.012 0.000 0.956 198 K CB 0.171 32.664 32.500 -0.012 0.000 0.746 198 K HN 0.165 nan 8.250 nan 0.000 0.461 199 L N -0.568 120.647 121.223 -0.013 0.000 2.509 199 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 199 L C 0.489 177.352 176.870 -0.013 0.000 1.123 199 L CA 0.187 55.019 54.840 -0.013 0.000 0.856 199 L CB 0.362 42.412 42.059 -0.015 0.000 0.985 199 L HN 0.274 nan 8.230 nan 0.000 0.456 200 G N 1.031 109.823 108.800 -0.013 0.000 2.738 200 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.262 200 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.262 200 G C -0.683 174.209 174.900 -0.014 0.000 1.032 200 G CA -0.127 44.966 45.100 -0.012 0.000 1.278 200 G HN 0.141 nan 8.290 nan 0.000 0.537 201 L N -0.090 121.124 121.223 -0.015 0.000 2.363 201 L HA 0.778 5.118 4.340 -0.000 0.000 0.239 201 L C 0.975 177.834 176.870 -0.017 0.000 1.172 201 L CA -1.271 53.558 54.840 -0.017 0.000 1.126 201 L CB 1.265 43.313 42.059 -0.019 0.000 1.616 201 L HN 0.342 nan 8.230 nan 0.000 0.457 202 I N -1.274 119.284 120.570 -0.020 0.000 4.587 202 I HA 0.242 4.412 4.170 -0.000 0.000 0.181 202 I C -0.115 175.991 176.117 -0.019 0.000 0.749 202 I CA -1.008 60.281 61.300 -0.019 0.000 1.896 202 I CB 0.563 38.551 38.000 -0.021 0.000 1.139 202 I HN 0.282 nan 8.210 nan 0.000 0.374 203 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