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 1yb2_1_A DATA FIRST_RESID 6 DATA SEQUENCE PVILVSEDEY GKFDESTNSI LVXGKXHHLG XSRVIEPGDE LIVSGKSFIV DATA SEQUENCE SDFSPXYFGR VIXXXXXXXX XXXXXXXXXX CGLRPGXDIL EVGVGSGNXS DATA SEQUENCE SYILYALNGK GTLTVVERDE DNLKKAXDNL SEFYDIGNVR TSRSDIADFI DATA SEQUENCE SDQXYDAVIA DIPDPWNHVQ KIASXXKPGS VATFYLPNFD QSEKTVLSLS DATA SEQUENCE ASGXHHLETV ELXKRRILVR EGATRPASDD LTHTAFITFA IKKSGXVYRI 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.457 177.300 0.262 0.000 1.155 6 P CA 0.000 63.214 63.100 0.190 0.000 0.800 6 P CB 0.000 31.806 31.700 0.177 0.000 0.726 7 V N 1.569 121.616 119.914 0.220 0.000 3.426 7 V HA 0.230 4.353 4.120 0.006 0.000 0.271 7 V C -0.122 176.086 176.094 0.190 0.000 1.530 7 V CA 0.368 62.790 62.300 0.204 0.000 1.021 7 V CB 0.409 32.326 31.823 0.157 0.000 0.824 7 V HN 0.449 nan 8.190 nan 0.000 0.432 8 I N 1.792 122.456 120.570 0.156 0.000 2.493 8 I HA 0.445 4.618 4.170 0.006 0.000 0.298 8 I C -0.418 175.678 176.117 -0.035 0.000 0.998 8 I CA -0.680 60.669 61.300 0.082 0.000 1.137 8 I CB 1.567 39.611 38.000 0.073 0.000 1.310 8 I HN 0.007 nan 8.210 nan 0.000 0.445 9 L N 6.268 127.453 121.223 -0.063 0.000 2.280 9 L HA 0.561 4.904 4.340 0.006 0.000 0.287 9 L C 0.027 176.791 176.870 -0.176 0.000 1.023 9 L CA -0.821 53.947 54.840 -0.119 0.000 0.819 9 L CB 1.553 43.486 42.059 -0.210 0.000 1.212 9 L HN 0.433 nan 8.230 nan 0.000 0.420 10 V N 0.815 120.520 119.914 -0.348 0.000 2.994 10 V HA 0.993 5.116 4.120 0.006 0.000 0.318 10 V C -0.049 175.694 176.094 -0.585 0.000 1.085 10 V CA -0.270 61.536 62.300 -0.822 0.000 0.998 10 V CB 1.854 33.168 31.823 -0.847 0.000 1.063 10 V HN 0.887 nan 8.190 nan 0.000 0.447 11 S N 0.156 115.418 115.700 -0.729 0.000 2.683 11 S HA 0.377 4.850 4.470 0.006 0.000 0.269 11 S C 0.343 174.882 174.600 -0.103 0.000 1.165 11 S CA 0.079 58.087 58.200 -0.321 0.000 0.840 11 S CB 1.316 64.227 63.200 -0.482 0.000 1.169 11 S HN 0.928 nan 8.310 nan 0.000 0.490 12 E N 0.394 120.615 120.200 0.035 0.000 2.478 12 E HA -0.079 4.275 4.350 0.006 0.000 0.198 12 E C 0.518 177.143 176.600 0.042 0.000 1.046 12 E CA 1.686 58.081 56.400 -0.009 0.000 0.870 12 E CB 0.025 29.693 29.700 -0.053 0.000 0.818 12 E HN 0.630 nan 8.360 nan 0.000 0.527 13 D N -1.242 119.183 120.400 0.042 0.000 3.001 13 D HA -0.003 4.640 4.640 0.006 0.000 0.183 13 D C 0.290 176.728 176.300 0.231 0.000 1.502 13 D CA -0.185 53.884 54.000 0.115 0.000 1.490 13 D CB -0.336 40.499 40.800 0.059 0.000 1.274 13 D HN -0.133 nan 8.370 nan 0.000 0.269 14 E N 0.055 120.354 120.200 0.165 0.000 2.343 14 E HA 0.325 4.679 4.350 0.006 0.000 0.269 14 E C -0.855 176.025 176.600 0.466 0.000 1.047 14 E CA -0.177 56.416 56.400 0.322 0.000 0.874 14 E CB 1.152 31.032 29.700 0.301 0.000 1.033 14 E HN 0.288 nan 8.360 nan 0.000 0.409 15 Y N -0.597 119.822 120.300 0.199 0.000 2.549 15 Y HA 0.628 5.181 4.550 0.006 0.000 0.339 15 Y C 0.822 176.775 175.900 0.087 0.000 1.053 15 Y CA -0.701 57.496 58.100 0.162 0.000 1.105 15 Y CB 2.216 40.713 38.460 0.062 0.000 1.258 15 Y HN 0.570 nan 8.280 nan 0.000 0.478 16 G N 0.824 109.687 108.800 0.104 0.000 2.866 16 G HA2 0.672 4.636 3.960 0.006 0.000 0.289 16 G HA3 0.672 4.636 3.960 0.006 0.000 0.289 16 G C -1.741 173.150 174.900 -0.016 0.000 1.396 16 G CA -1.167 43.900 45.100 -0.055 0.000 0.848 16 G HN 0.361 nan 8.290 nan 0.000 0.515 17 K N -0.473 119.909 120.400 -0.031 0.000 2.316 17 K HA 0.550 4.874 4.320 0.006 0.000 0.251 17 K C -1.956 174.678 176.600 0.057 0.000 0.934 17 K CA -0.592 55.709 56.287 0.023 0.000 0.802 17 K CB 2.844 35.347 32.500 0.005 0.000 1.171 17 K HN 0.326 nan 8.250 nan 0.000 0.426 18 F N 1.910 121.815 119.950 -0.074 0.000 2.520 18 F HA 0.285 4.816 4.527 0.006 0.000 0.322 18 F C -0.993 174.777 175.800 -0.050 0.000 1.103 18 F CA -0.893 57.059 58.000 -0.080 0.000 0.926 18 F CB 1.481 40.434 39.000 -0.078 0.000 1.154 18 F HN 0.394 nan 8.300 nan 0.000 0.453 19 D N 4.463 124.381 120.400 -0.803 0.000 2.440 19 D HA 0.164 4.807 4.640 0.006 0.000 0.239 19 D C 0.578 176.329 176.300 -0.916 0.000 1.084 19 D CA -0.288 53.355 54.000 -0.596 0.000 0.843 19 D CB 1.199 41.797 40.800 -0.336 0.000 1.097 19 D HN 0.779 nan 8.370 nan 0.000 0.531 20 E N 1.607 121.474 120.200 -0.554 0.000 2.285 20 E HA -0.076 4.277 4.350 0.006 0.000 0.194 20 E C 0.961 177.462 176.600 -0.165 0.000 0.997 20 E CA 0.284 56.506 56.400 -0.296 0.000 0.845 20 E CB 0.093 29.837 29.700 0.074 0.000 0.782 20 E HN 0.189 nan 8.360 nan 0.000 0.491 21 S N 0.321 115.929 115.700 -0.153 0.000 2.382 21 S HA -0.111 4.363 4.470 0.006 0.000 0.228 21 S C 1.885 176.431 174.600 -0.090 0.000 1.027 21 S CA 1.738 59.883 58.200 -0.091 0.000 0.991 21 S CB -0.087 63.068 63.200 -0.075 0.000 0.823 21 S HN 0.411 nan 8.310 nan 0.000 0.469 22 T N 0.307 114.781 114.554 -0.134 0.000 3.040 22 T HA 0.171 4.525 4.350 0.006 0.000 0.266 22 T C -0.141 174.528 174.700 -0.052 0.000 1.005 22 T CA -0.174 61.884 62.100 -0.071 0.000 0.906 22 T CB -0.294 68.553 68.868 -0.036 0.000 1.082 22 T HN 0.223 nan 8.240 nan 0.000 0.531 23 N N 2.465 121.040 118.700 -0.207 0.000 2.727 23 N HA -0.125 4.619 4.740 0.006 0.000 0.249 23 N C -0.308 175.133 175.510 -0.115 0.000 1.048 23 N CA 1.103 54.047 53.050 -0.176 0.000 0.714 23 N CB -1.611 36.910 38.487 0.057 0.000 0.959 23 N HN 0.696 nan 8.380 nan 0.000 0.544 24 S N -0.747 114.753 115.700 -0.334 0.000 2.578 24 S HA 0.744 5.217 4.470 0.006 0.000 0.283 24 S C 0.236 174.696 174.600 -0.233 0.000 1.195 24 S CA -0.792 57.193 58.200 -0.359 0.000 1.050 24 S CB 1.924 64.887 63.200 -0.395 0.000 1.012 24 S HN 0.228 nan 8.310 nan 0.000 0.511 25 I N 2.687 123.162 120.570 -0.158 0.000 2.382 25 I HA 0.385 4.558 4.170 0.006 0.000 0.286 25 I C -1.089 174.973 176.117 -0.092 0.000 1.002 25 I CA -0.731 60.547 61.300 -0.038 0.000 1.135 25 I CB 1.738 39.733 38.000 -0.009 0.000 1.288 25 I HN 0.557 nan 8.210 nan 0.000 0.448 26 L N 8.899 130.062 121.223 -0.100 0.000 2.316 26 L HA 0.664 5.007 4.340 0.006 0.000 0.280 26 L C -0.738 176.072 176.870 -0.100 0.000 1.006 26 L CA -0.154 54.630 54.840 -0.092 0.000 0.836 26 L CB 1.200 43.207 42.059 -0.087 0.000 1.221 26 L HN 0.326 nan 8.230 nan 0.000 0.418 33 H N 0.074 119.217 119.070 0.123 0.000 2.768 33 H HA 0.467 5.027 4.556 0.006 0.000 0.371 33 H C -0.331 175.035 175.328 0.062 0.000 1.151 33 H CA -0.624 55.460 56.048 0.060 0.000 1.165 33 H CB 1.955 31.727 29.762 0.016 0.000 1.722 33 H HN 0.170 nan 8.280 nan 0.000 0.543 34 L N 1.373 122.695 121.223 0.165 0.000 2.379 34 L HA 0.480 4.823 4.340 0.006 0.000 0.269 34 L C 1.254 178.168 176.870 0.072 0.000 1.084 34 L CA -0.551 54.342 54.840 0.088 0.000 0.802 34 L CB 1.065 43.136 42.059 0.020 0.000 1.175 34 L HN 0.743 nan 8.230 nan 0.000 0.448 38 R N 1.160 121.663 120.500 0.004 0.000 2.679 38 R HA 0.487 4.831 4.340 0.006 0.000 0.269 38 R C 0.102 176.401 176.300 -0.002 0.000 1.076 38 R CA -0.063 56.051 56.100 0.024 0.000 1.160 38 R CB 0.586 30.939 30.300 0.090 0.000 1.054 38 R HN 0.191 nan 8.270 nan 0.000 0.507 39 V N 6.271 126.206 119.914 0.035 0.000 2.408 39 V HA 0.260 4.384 4.120 0.006 0.000 0.267 39 V C -0.200 175.920 176.094 0.045 0.000 1.047 39 V CA -0.702 61.625 62.300 0.045 0.000 0.937 39 V CB 0.699 32.554 31.823 0.053 0.000 0.999 39 V HN 0.567 nan 8.190 nan 0.000 0.472 40 I N 6.697 127.288 120.570 0.036 0.000 2.474 40 I HA 0.491 4.665 4.170 0.006 0.000 0.287 40 I C 0.476 176.611 176.117 0.030 0.000 1.048 40 I CA 0.085 61.374 61.300 -0.020 0.000 1.383 40 I CB 0.885 38.793 38.000 -0.153 0.000 1.412 40 I HN 0.638 nan 8.210 nan 0.000 0.531 41 E N 6.511 126.723 120.200 0.020 0.000 2.277 41 E HA 0.476 4.830 4.350 0.006 0.000 0.266 41 E C -2.480 174.121 176.600 0.001 0.000 0.901 41 E CA -2.101 54.318 56.400 0.032 0.000 0.782 41 E CB 1.336 31.066 29.700 0.050 0.000 1.228 41 E HN 0.197 nan 8.360 nan 0.000 0.424 42 P HA -0.001 nan 4.420 nan 0.000 0.265 42 P C 0.798 178.103 177.300 0.009 0.000 1.187 42 P CA 1.234 64.342 63.100 0.013 0.000 0.766 42 P CB 0.337 32.064 31.700 0.045 0.000 0.820 43 G N 1.544 110.340 108.800 -0.007 0.000 2.253 43 G HA2 -0.208 3.755 3.960 0.006 0.000 0.251 43 G HA3 -0.208 3.755 3.960 0.006 0.000 0.251 43 G C -0.019 174.870 174.900 -0.019 0.000 0.998 43 G CA -0.150 44.949 45.100 -0.002 0.000 0.621 43 G HN 0.517 nan 8.290 nan 0.000 0.524 44 D N 1.091 121.479 120.400 -0.021 0.000 2.443 44 D HA 0.419 5.062 4.640 0.006 0.000 0.239 44 D C 0.521 176.801 176.300 -0.034 0.000 1.136 44 D CA 0.316 54.319 54.000 0.004 0.000 0.879 44 D CB 0.977 41.828 40.800 0.085 0.000 1.195 44 D HN 0.564 nan 8.370 nan 0.000 0.443 45 E N 1.849 122.037 120.200 -0.020 0.000 2.156 45 E HA 0.338 4.692 4.350 0.006 0.000 0.279 45 E C -0.954 175.660 176.600 0.023 0.000 0.965 45 E CA -0.622 55.752 56.400 -0.044 0.000 0.789 45 E CB 0.554 30.216 29.700 -0.064 0.000 1.098 45 E HN 0.314 nan 8.360 nan 0.000 0.397 46 L N 6.453 127.688 121.223 0.019 0.000 2.298 46 L HA 0.458 4.801 4.340 0.006 0.000 0.284 46 L C -0.306 176.615 176.870 0.085 0.000 1.013 46 L CA -0.755 54.120 54.840 0.058 0.000 0.824 46 L CB 1.191 43.239 42.059 -0.017 0.000 1.221 46 L HN 0.550 nan 8.230 nan 0.000 0.418 47 I N 4.730 125.338 120.570 0.063 0.000 2.306 47 I HA 0.231 4.405 4.170 0.006 0.000 0.288 47 I C -0.103 176.035 176.117 0.035 0.000 1.036 47 I CA -0.558 60.770 61.300 0.047 0.000 1.221 47 I CB 1.660 39.669 38.000 0.015 0.000 1.385 47 I HN 0.325 nan 8.210 nan 0.000 0.472 48 V N 5.112 125.057 119.914 0.051 0.000 2.334 48 V HA 0.351 4.474 4.120 0.006 0.000 0.281 48 V C 0.642 176.710 176.094 -0.043 0.000 1.016 48 V CA 0.018 62.276 62.300 -0.071 0.000 0.832 48 V CB 1.254 32.920 31.823 -0.262 0.000 0.999 48 V HN 0.893 nan 8.190 nan 0.000 0.439 49 S N 4.812 120.487 115.700 -0.043 0.000 3.614 49 S HA -0.165 4.309 4.470 0.006 0.000 0.360 49 S C 1.419 176.027 174.600 0.014 0.000 1.023 49 S CA 1.566 59.767 58.200 0.001 0.000 1.114 49 S CB -1.524 61.688 63.200 0.021 0.000 0.907 49 S HN 2.726 nan 8.310 nan 0.000 0.470 50 G N -0.023 108.782 108.800 0.008 0.000 2.176 50 G HA2 -0.317 3.647 3.960 0.006 0.000 0.253 50 G HA3 -0.317 3.647 3.960 0.006 0.000 0.253 50 G C -0.157 174.735 174.900 -0.012 0.000 0.979 50 G CA 0.706 45.807 45.100 0.002 0.000 0.641 50 G HN 0.783 nan 8.290 nan 0.000 0.530 51 K N 1.138 121.534 120.400 -0.008 0.000 2.235 51 K HA 0.591 4.915 4.320 0.006 0.000 0.266 51 K C -0.089 176.437 176.600 -0.123 0.000 0.980 51 K CA -0.358 55.882 56.287 -0.078 0.000 0.849 51 K CB 0.827 33.281 32.500 -0.076 0.000 1.098 51 K HN 0.072 nan 8.250 nan 0.000 0.445 52 S N 3.573 119.137 115.700 -0.226 0.000 2.523 52 S HA 0.366 4.839 4.470 0.006 0.000 0.275 52 S C -0.877 173.399 174.600 -0.539 0.000 1.281 52 S CA -0.329 57.729 58.200 -0.238 0.000 1.050 52 S CB 0.082 63.184 63.200 -0.164 0.000 0.937 52 S HN 0.363 nan 8.310 nan 0.000 0.492 53 F N 2.327 122.154 119.950 -0.205 0.000 2.551 53 F HA 0.527 5.058 4.527 0.006 0.000 0.316 53 F C -0.109 175.504 175.800 -0.312 0.000 1.089 53 F CA -1.095 56.743 58.000 -0.271 0.000 0.915 53 F CB 1.127 40.000 39.000 -0.212 0.000 1.186 53 F HN 0.262 nan 8.300 nan 0.000 0.456 54 I N 3.437 123.882 120.570 -0.209 0.000 2.359 54 I HA 0.275 4.449 4.170 0.006 0.000 0.294 54 I C -0.146 175.868 176.117 -0.171 0.000 0.987 54 I CA -0.957 60.216 61.300 -0.211 0.000 1.225 54 I CB 1.221 39.063 38.000 -0.262 0.000 1.366 54 I HN 0.170 nan 8.210 nan 0.000 0.466 55 V N 5.405 125.220 119.914 -0.166 0.000 2.521 55 V HA 0.225 4.348 4.120 0.006 0.000 0.286 55 V C 0.646 176.677 176.094 -0.104 0.000 1.034 55 V CA 0.247 62.435 62.300 -0.186 0.000 1.045 55 V CB 0.961 32.617 31.823 -0.279 0.000 0.974 55 V HN 0.890 nan 8.190 nan 0.000 0.480 56 S N 2.896 118.549 115.700 -0.078 0.000 2.570 56 S HA 0.447 4.920 4.470 0.006 0.000 0.286 56 S C -0.863 173.788 174.600 0.085 0.000 1.099 56 S CA -0.905 57.294 58.200 -0.003 0.000 0.913 56 S CB 1.608 64.765 63.200 -0.072 0.000 1.085 56 S HN 0.775 nan 8.310 nan 0.000 0.480 57 D N 1.804 122.286 120.400 0.137 0.000 2.368 57 D HA 0.182 4.825 4.640 0.006 0.000 0.240 57 D C -0.077 176.389 176.300 0.278 0.000 1.169 57 D CA 0.071 54.187 54.000 0.193 0.000 0.906 57 D CB 0.175 41.076 40.800 0.168 0.000 1.187 57 D HN 0.457 nan 8.370 nan 0.000 0.435 58 F N 1.246 121.307 119.950 0.185 0.000 2.602 58 F HA 0.110 4.641 4.527 0.006 0.000 0.367 58 F C 0.482 176.419 175.800 0.229 0.000 1.126 58 F CA 0.409 58.553 58.000 0.239 0.000 1.321 58 F CB 0.460 39.569 39.000 0.181 0.000 1.094 58 F HN 0.040 nan 8.300 nan 0.000 0.594 59 S N 7.197 122.392 115.700 -0.841 0.000 2.541 59 S HA 0.636 5.109 4.470 0.006 0.000 0.271 59 S C -2.887 170.991 174.600 -1.203 0.000 1.133 59 S CA -1.472 56.250 58.200 -0.797 0.000 0.876 59 S CB 1.808 64.709 63.200 -0.497 0.000 1.105 59 S HN 0.479 nan 8.310 nan 0.000 0.470 63 F N 1.662 121.673 119.950 0.102 0.000 2.065 63 F HA -0.059 4.472 4.527 0.006 0.000 0.298 63 F C 2.189 178.059 175.800 0.116 0.000 1.112 63 F CA 2.586 60.744 58.000 0.264 0.000 1.212 63 F CB -0.443 38.732 39.000 0.292 0.000 0.975 63 F HN 0.068 nan 8.300 nan 0.000 0.476 64 G N 0.019 108.917 108.800 0.162 0.000 2.448 64 G HA2 -0.194 3.769 3.960 0.006 0.000 0.219 64 G HA3 -0.194 3.769 3.960 0.006 0.000 0.219 64 G C 1.715 176.547 174.900 -0.113 0.000 1.127 64 G CA 0.406 45.511 45.100 0.010 0.000 0.766 64 G HN 0.215 nan 8.290 nan 0.000 0.552 65 R N 0.153 120.550 120.500 -0.172 0.000 2.161 65 R HA 0.025 4.368 4.340 0.006 0.000 0.213 65 R C 2.579 178.788 176.300 -0.151 0.000 1.055 65 R CA 1.265 57.186 56.100 -0.298 0.000 0.996 65 R CB -0.657 29.119 30.300 -0.874 0.000 0.901 65 R HN 0.527 nan 8.270 nan 0.000 0.456 66 V N -0.619 119.244 119.914 -0.085 0.000 3.471 66 V HA 0.182 4.306 4.120 0.006 0.000 0.258 66 V C 1.495 177.518 176.094 -0.117 0.000 1.192 66 V CA -0.054 62.232 62.300 -0.024 0.000 1.116 66 V CB -0.702 31.170 31.823 0.083 0.000 0.792 66 V HN 0.096 nan 8.190 nan 0.000 0.459 87 G N 1.490 110.217 108.800 -0.121 0.000 2.716 87 G HA2 0.591 4.555 3.960 0.006 0.000 0.333 87 G HA3 0.591 4.555 3.960 0.006 0.000 0.333 87 G C -1.143 173.735 174.900 -0.037 0.000 1.168 87 G CA -0.132 44.909 45.100 -0.099 0.000 1.064 87 G HN 0.688 nan 8.290 nan 0.000 0.479 88 L N 2.335 123.555 121.223 -0.006 0.000 2.312 88 L HA 0.740 5.084 4.340 0.006 0.000 0.281 88 L C 0.550 177.434 176.870 0.024 0.000 1.070 88 L CA -0.663 54.189 54.840 0.021 0.000 0.805 88 L CB 1.347 43.432 42.059 0.043 0.000 1.174 88 L HN 0.802 nan 8.230 nan 0.000 0.434 89 R N 2.288 122.804 120.500 0.027 0.000 2.707 89 R HA 0.763 5.106 4.340 0.006 0.000 0.272 89 R C -2.865 173.451 176.300 0.027 0.000 1.011 89 R CA -1.797 54.319 56.100 0.028 0.000 0.893 89 R CB 0.281 30.599 30.300 0.030 0.000 1.233 89 R HN 0.224 nan 8.270 nan 0.000 0.464 90 P HA 0.256 nan 4.420 nan 0.000 0.266 90 P C 0.035 177.349 177.300 0.024 0.000 1.193 90 P CA 1.300 64.410 63.100 0.017 0.000 0.770 90 P CB 0.615 32.319 31.700 0.008 0.000 0.836 94 I N 1.484 122.157 120.570 0.171 0.000 2.412 94 I HA 0.395 4.569 4.170 0.006 0.000 0.296 94 I C -0.386 175.682 176.117 -0.081 0.000 0.987 94 I CA -1.076 60.267 61.300 0.071 0.000 1.180 94 I CB 1.970 39.981 38.000 0.019 0.000 1.340 94 I HN 0.149 nan 8.210 nan 0.000 0.455 95 L N 6.528 127.585 121.223 -0.276 0.000 2.296 95 L HA 0.432 4.776 4.340 0.006 0.000 0.286 95 L C -0.376 176.305 176.870 -0.315 0.000 1.023 95 L CA 0.056 54.570 54.840 -0.544 0.000 0.812 95 L CB 1.264 42.750 42.059 -0.956 0.000 1.223 95 L HN 0.599 nan 8.230 nan 0.000 0.421 96 E N 4.318 124.347 120.200 -0.286 0.000 2.155 96 E HA 0.463 4.816 4.350 0.006 0.000 0.264 96 E C -1.687 174.763 176.600 -0.251 0.000 0.886 96 E CA -0.710 55.559 56.400 -0.218 0.000 0.752 96 E CB 1.487 31.090 29.700 -0.162 0.000 1.133 96 E HN 0.512 nan 8.360 nan 0.000 0.414 97 V N 4.208 123.988 119.914 -0.224 0.000 2.318 97 V HA 0.614 4.737 4.120 0.006 0.000 0.271 97 V C 0.347 176.345 176.094 -0.160 0.000 1.030 97 V CA 0.148 62.315 62.300 -0.221 0.000 0.844 97 V CB 0.656 32.358 31.823 -0.201 0.000 1.015 97 V HN 0.919 nan 8.190 nan 0.000 0.460 98 G N 3.286 111.991 108.800 -0.158 0.000 3.409 98 G HA2 -0.053 3.911 3.960 0.006 0.000 0.686 98 G HA3 -0.053 3.911 3.960 0.006 0.000 0.686 98 G C -0.042 174.789 174.900 -0.115 0.000 1.017 98 G CA -0.132 44.896 45.100 -0.119 0.000 0.854 98 G HN 0.797 nan 8.290 nan 0.000 0.508 99 V N 3.674 123.526 119.914 -0.103 0.000 3.125 99 V HA 0.503 4.627 4.120 0.006 0.000 0.249 99 V C 2.390 178.435 176.094 -0.082 0.000 1.113 99 V CA 2.916 65.160 62.300 -0.095 0.000 1.106 99 V CB -0.536 31.236 31.823 -0.086 0.000 0.768 99 V HN 2.918 nan 8.190 nan 0.000 0.468 100 G N 0.972 109.729 108.800 -0.072 0.000 2.611 100 G HA2 -0.431 3.532 3.960 0.006 0.000 0.301 100 G HA3 -0.431 3.532 3.960 0.006 0.000 0.301 100 G C 1.124 175.996 174.900 -0.046 0.000 1.233 100 G CA 1.262 46.325 45.100 -0.061 0.000 0.993 100 G HN 1.314 nan 8.290 nan 0.000 0.553 101 S N 0.179 115.854 115.700 -0.042 0.000 2.527 101 S HA 0.398 4.871 4.470 0.006 0.000 0.222 101 S C 2.248 176.838 174.600 -0.017 0.000 0.985 101 S CA 1.358 59.543 58.200 -0.025 0.000 0.921 101 S CB 0.434 63.621 63.200 -0.022 0.000 0.772 101 S HN 2.845 nan 8.310 nan 0.000 0.529 102 G N 1.178 109.960 108.800 -0.030 0.000 2.176 102 G HA2 -0.266 3.698 3.960 0.006 0.000 0.232 102 G HA3 -0.266 3.698 3.960 0.006 0.000 0.232 102 G C 0.086 174.975 174.900 -0.018 0.000 0.986 102 G CA 0.008 45.093 45.100 -0.025 0.000 0.643 102 G HN 0.636 nan 8.290 nan 0.000 0.522 106 S N 0.903 116.517 115.700 -0.144 0.000 2.355 106 S HA -0.066 4.407 4.470 0.006 0.000 0.222 106 S C 1.564 176.046 174.600 -0.196 0.000 1.031 106 S CA 1.404 59.450 58.200 -0.256 0.000 0.993 106 S CB -0.523 62.640 63.200 -0.062 0.000 0.859 106 S HN 0.541 nan 8.310 nan 0.000 0.453 107 Y N 1.451 121.728 120.300 -0.040 0.000 2.207 107 Y HA -0.077 4.476 4.550 0.005 0.000 0.287 107 Y C 2.260 178.175 175.900 0.025 0.000 1.156 107 Y CA 1.656 59.764 58.100 0.013 0.000 1.182 107 Y CB -0.347 38.110 38.460 -0.006 0.000 0.979 107 Y HN 0.283 nan 8.280 nan 0.000 0.521 108 I N -0.515 120.122 120.570 0.112 0.000 2.179 108 I HA -0.329 3.844 4.170 0.006 0.000 0.242 108 I C 2.139 178.253 176.117 -0.004 0.000 1.088 108 I CA 1.323 62.649 61.300 0.044 0.000 1.357 108 I CB -0.480 37.515 38.000 -0.007 0.000 1.051 108 I HN 0.209 nan 8.210 nan 0.000 0.409 109 L N -0.815 120.325 121.223 -0.138 0.000 2.083 109 L HA -0.253 4.090 4.340 0.006 0.000 0.209 109 L C 2.669 179.539 176.870 -0.000 0.000 1.083 109 L CA 1.430 56.151 54.840 -0.198 0.000 0.752 109 L CB -0.719 40.989 42.059 -0.585 0.000 0.899 109 L HN 0.258 nan 8.230 nan 0.000 0.433 110 Y N 0.699 120.984 120.300 -0.024 0.000 2.181 110 Y HA -0.275 4.278 4.550 0.006 0.000 0.288 110 Y C 2.540 178.495 175.900 0.092 0.000 1.146 110 Y CA 1.424 59.617 58.100 0.154 0.000 1.164 110 Y CB -0.209 38.349 38.460 0.164 0.000 0.982 110 Y HN 0.110 nan 8.280 nan 0.000 0.515 111 A N -0.226 122.704 122.820 0.183 0.000 1.930 111 A HA -0.126 4.197 4.320 0.006 0.000 0.217 111 A C 2.251 179.850 177.584 0.026 0.000 1.175 111 A CA 1.582 53.677 52.037 0.097 0.000 0.627 111 A CB -1.056 18.019 19.000 0.125 0.000 0.815 111 A HN 0.518 nan 8.150 nan 0.000 0.443 112 L N -1.353 119.884 121.223 0.025 0.000 2.131 112 L HA -0.159 4.185 4.340 0.006 0.000 0.210 112 L C 1.144 178.010 176.870 -0.007 0.000 1.092 112 L CA 1.089 55.935 54.840 0.010 0.000 0.759 112 L CB -0.578 41.486 42.059 0.009 0.000 0.903 112 L HN 0.600 nan 8.230 nan 0.000 0.435 113 N N -0.109 118.575 118.700 -0.026 0.000 2.735 113 N HA -0.213 4.530 4.740 0.006 0.000 0.248 113 N C 0.715 176.217 175.510 -0.014 0.000 1.083 113 N CA 0.949 53.968 53.050 -0.052 0.000 0.703 113 N CB -1.064 37.374 38.487 -0.081 0.000 1.005 113 N HN 0.559 nan 8.380 nan 0.000 0.550 114 G N -1.550 107.257 108.800 0.010 0.000 2.179 114 G HA2 -0.343 3.620 3.960 0.006 0.000 0.260 114 G HA3 -0.343 3.620 3.960 0.006 0.000 0.260 114 G C 0.033 174.942 174.900 0.015 0.000 0.977 114 G CA 0.773 45.884 45.100 0.019 0.000 0.641 114 G HN 0.599 nan 8.290 nan 0.000 0.533 115 K N 0.314 120.721 120.400 0.011 0.000 2.323 115 K HA 0.600 4.923 4.320 0.006 0.000 0.259 115 K C 0.667 177.278 176.600 0.019 0.000 0.947 115 K CA 0.279 56.575 56.287 0.014 0.000 0.819 115 K CB 1.724 34.230 32.500 0.011 0.000 1.109 115 K HN 1.401 nan 8.250 nan 0.000 0.429 116 G N 1.152 109.966 108.800 0.024 0.000 2.582 116 G HA2 -0.166 3.797 3.960 0.006 0.000 0.222 116 G HA3 -0.166 3.797 3.960 0.006 0.000 0.222 116 G C -0.746 174.175 174.900 0.035 0.000 1.311 116 G CA -0.491 44.628 45.100 0.033 0.000 0.915 116 G HN 0.738 nan 8.290 nan 0.000 0.528 117 T N -2.843 111.740 114.554 0.048 0.000 2.900 117 T HA 0.714 5.068 4.350 0.006 0.000 0.303 117 T C -1.074 173.658 174.700 0.053 0.000 1.142 117 T CA -0.214 61.917 62.100 0.052 0.000 1.007 117 T CB 2.108 71.020 68.868 0.075 0.000 1.156 117 T HN 2.050 nan 8.240 nan 0.000 0.490 118 L N 1.354 122.593 121.223 0.027 0.000 2.362 118 L HA 0.776 5.120 4.340 0.006 0.000 0.275 118 L C -0.726 176.139 176.870 -0.008 0.000 0.998 118 L CA -0.060 54.777 54.840 -0.004 0.000 0.820 118 L CB 2.127 44.160 42.059 -0.043 0.000 1.270 118 L HN 0.955 nan 8.230 nan 0.000 0.415 119 T N 4.598 119.125 114.554 -0.045 0.000 2.786 119 T HA 0.605 4.958 4.350 0.006 0.000 0.283 119 T C -0.740 173.839 174.700 -0.202 0.000 0.992 119 T CA -0.375 61.676 62.100 -0.082 0.000 0.954 119 T CB 1.333 70.192 68.868 -0.015 0.000 0.934 119 T HN 0.359 nan 8.240 nan 0.000 0.440 120 V N 4.310 124.114 119.914 -0.184 0.000 2.384 120 V HA 0.428 4.551 4.120 0.006 0.000 0.287 120 V C -0.165 175.757 176.094 -0.287 0.000 1.020 120 V CA -0.760 61.410 62.300 -0.217 0.000 0.850 120 V CB 1.685 33.422 31.823 -0.142 0.000 0.987 120 V HN 0.703 nan 8.190 nan 0.000 0.436 121 V N 4.337 124.021 119.914 -0.384 0.000 2.347 121 V HA 0.595 4.719 4.120 0.006 0.000 0.280 121 V C -0.315 175.616 176.094 -0.272 0.000 1.021 121 V CA -0.417 61.617 62.300 -0.443 0.000 0.847 121 V CB 1.481 32.873 31.823 -0.718 0.000 0.990 121 V HN 0.954 nan 8.190 nan 0.000 0.444 122 E N 4.103 124.188 120.200 -0.192 0.000 2.260 122 E HA 0.404 4.757 4.350 0.006 0.000 0.266 122 E C 0.824 177.365 176.600 -0.099 0.000 0.887 122 E CA -0.719 55.601 56.400 -0.133 0.000 0.777 122 E CB 1.521 31.158 29.700 -0.106 0.000 1.205 122 E HN 0.578 nan 8.360 nan 0.000 0.414 123 R N 2.923 123.369 120.500 -0.090 0.000 2.148 123 R HA 0.075 4.419 4.340 0.006 0.000 0.223 123 R C 0.116 176.389 176.300 -0.045 0.000 1.088 123 R CA 0.650 56.712 56.100 -0.064 0.000 0.985 123 R CB 0.074 30.336 30.300 -0.064 0.000 0.880 123 R HN 0.388 nan 8.270 nan 0.000 0.451 124 D N 1.596 121.969 120.400 -0.045 0.000 2.347 124 D HA -0.004 4.640 4.640 0.006 0.000 0.235 124 D C 0.039 176.320 176.300 -0.031 0.000 1.149 124 D CA -0.048 53.933 54.000 -0.033 0.000 0.850 124 D CB 1.438 42.220 40.800 -0.030 0.000 1.061 124 D HN 0.259 nan 8.370 nan 0.000 0.487 125 E N 2.821 123.007 120.200 -0.023 0.000 2.077 125 E HA -0.203 4.151 4.350 0.006 0.000 0.193 125 E C 0.495 177.083 176.600 -0.019 0.000 0.989 125 E CA 1.202 57.590 56.400 -0.020 0.000 0.800 125 E CB 0.418 30.110 29.700 -0.013 0.000 0.746 125 E HN 0.484 nan 8.360 nan 0.000 0.452 126 D N 0.090 120.480 120.400 -0.017 0.000 2.103 126 D HA -0.103 4.541 4.640 0.006 0.000 0.199 126 D C 1.659 177.949 176.300 -0.017 0.000 0.978 126 D CA 0.678 54.669 54.000 -0.014 0.000 0.829 126 D CB -0.425 40.368 40.800 -0.011 0.000 0.981 126 D HN 0.124 nan 8.370 nan 0.000 0.464 127 N N 0.529 119.216 118.700 -0.021 0.000 2.104 127 N HA -0.130 4.613 4.740 0.006 0.000 0.190 127 N C 1.747 177.240 175.510 -0.029 0.000 1.024 127 N CA 0.348 53.383 53.050 -0.025 0.000 0.853 127 N CB -0.437 38.032 38.487 -0.030 0.000 1.008 127 N HN 0.145 nan 8.380 nan 0.000 0.424 128 L N 1.612 122.815 121.223 -0.033 0.000 1.994 128 L HA -0.116 4.228 4.340 0.006 0.000 0.208 128 L C 2.177 179.031 176.870 -0.026 0.000 1.071 128 L CA 1.822 56.640 54.840 -0.037 0.000 0.745 128 L CB -0.733 41.301 42.059 -0.042 0.000 0.892 128 L HN 0.094 nan 8.230 nan 0.000 0.431 129 K N -0.491 119.897 120.400 -0.020 0.000 2.032 129 K HA -0.232 4.091 4.320 0.006 0.000 0.209 129 K C 2.166 178.759 176.600 -0.011 0.000 1.048 129 K CA 1.763 58.041 56.287 -0.015 0.000 0.927 129 K CB -0.144 32.349 32.500 -0.012 0.000 0.712 129 K HN 0.293 nan 8.250 nan 0.000 0.441 130 K N 0.532 120.925 120.400 -0.011 0.000 2.032 130 K HA -0.113 4.211 4.320 0.006 0.000 0.209 130 K C 1.251 177.850 176.600 -0.001 0.000 1.048 130 K CA 0.989 57.273 56.287 -0.006 0.000 0.927 130 K CB -0.310 32.186 32.500 -0.007 0.000 0.712 130 K HN 0.286 nan 8.250 nan 0.000 0.441 134 N N 1.350 120.066 118.700 0.026 0.000 2.069 134 N HA -0.037 4.706 4.740 0.006 0.000 0.191 134 N C 2.056 177.648 175.510 0.138 0.000 1.031 134 N CA 0.841 53.933 53.050 0.070 0.000 0.852 134 N CB -0.198 38.342 38.487 0.088 0.000 1.018 134 N HN 0.254 nan 8.380 nan 0.000 0.423 135 L N 1.015 122.322 121.223 0.140 0.000 2.046 135 L HA -0.150 4.193 4.340 0.006 0.000 0.208 135 L C 2.336 179.346 176.870 0.234 0.000 1.077 135 L CA 1.327 56.312 54.840 0.242 0.000 0.747 135 L CB -0.528 41.602 42.059 0.119 0.000 0.896 135 L HN 0.266 nan 8.230 nan 0.000 0.432 136 S N -1.250 114.504 115.700 0.090 0.000 2.474 136 S HA -0.234 4.239 4.470 0.006 0.000 0.235 136 S C 1.706 176.270 174.600 -0.060 0.000 0.997 136 S CA 1.194 59.418 58.200 0.040 0.000 0.949 136 S CB -0.287 62.917 63.200 0.006 0.000 0.766 136 S HN 0.492 nan 8.310 nan 0.000 0.517 137 E N 0.130 120.222 120.200 -0.180 0.000 2.204 137 E HA -0.045 4.309 4.350 0.006 0.000 0.194 137 E C 0.735 176.911 176.600 -0.706 0.000 0.989 137 E CA 1.030 57.126 56.400 -0.507 0.000 0.824 137 E CB -0.053 29.191 29.700 -0.760 0.000 0.756 137 E HN 0.778 nan 8.360 nan 0.000 0.477 138 F N -1.838 118.071 119.950 -0.069 0.000 2.752 138 F HA 0.253 4.783 4.527 0.005 0.000 0.310 138 F C -0.234 175.302 175.800 -0.441 0.000 1.097 138 F CA -0.519 57.314 58.000 -0.278 0.000 1.238 138 F CB 0.751 39.508 39.000 -0.405 0.000 1.061 138 F HN -0.144 nan 8.300 nan 0.000 0.591 139 Y N 0.004 120.379 120.300 0.125 0.000 2.512 139 Y HA 0.298 4.851 4.550 0.006 0.000 0.348 139 Y C -0.537 175.387 175.900 0.039 0.000 0.990 139 Y CA -2.127 56.027 58.100 0.090 0.000 1.033 139 Y CB 1.038 39.553 38.460 0.091 0.000 1.259 139 Y HN -0.233 nan 8.280 nan 0.000 0.461 140 D N 2.903 123.421 120.400 0.197 0.000 2.401 140 D HA 0.153 4.796 4.640 0.006 0.000 0.254 140 D C 0.474 176.846 176.300 0.121 0.000 1.192 140 D CA 0.115 54.186 54.000 0.118 0.000 0.885 140 D CB 0.500 41.350 40.800 0.083 0.000 1.147 140 D HN 0.550 nan 8.370 nan 0.000 0.478 141 I N 1.132 121.751 120.570 0.081 0.000 3.856 141 I HA 0.411 4.584 4.170 0.006 0.000 0.333 141 I C 1.504 177.640 176.117 0.032 0.000 1.525 141 I CA -0.753 60.578 61.300 0.052 0.000 1.173 141 I CB 0.447 38.472 38.000 0.043 0.000 1.175 141 I HN 0.432 nan 8.210 nan 0.000 0.424 142 G N 2.563 111.384 108.800 0.035 0.000 2.470 142 G HA2 -0.268 3.695 3.960 0.006 0.000 0.220 142 G HA3 -0.268 3.695 3.960 0.006 0.000 0.220 142 G C 1.037 175.952 174.900 0.025 0.000 1.121 142 G CA 0.912 46.029 45.100 0.027 0.000 0.766 142 G HN 0.800 nan 8.290 nan 0.000 0.553 143 N N -0.944 117.771 118.700 0.025 0.000 2.295 143 N HA 0.261 5.005 4.740 0.006 0.000 0.221 143 N C -0.512 175.008 175.510 0.017 0.000 1.129 143 N CA -0.409 52.655 53.050 0.023 0.000 0.836 143 N CB 0.740 39.240 38.487 0.023 0.000 1.040 143 N HN 0.028 nan 8.380 nan 0.000 0.494 144 V N 0.873 120.794 119.914 0.012 0.000 2.459 144 V HA 0.426 4.549 4.120 0.006 0.000 0.295 144 V C -0.044 176.057 176.094 0.012 0.000 1.029 144 V CA -0.790 61.510 62.300 0.001 0.000 0.874 144 V CB 1.515 33.327 31.823 -0.017 0.000 0.985 144 V HN 0.281 nan 8.190 nan 0.000 0.438 145 R N 1.974 122.484 120.500 0.015 0.000 2.670 145 R HA 0.757 5.101 4.340 0.006 0.000 0.289 145 R C -0.526 175.774 176.300 0.000 0.000 0.965 145 R CA -0.563 55.553 56.100 0.028 0.000 0.899 145 R CB 2.379 32.719 30.300 0.068 0.000 1.173 145 R HN 0.881 nan 8.270 nan 0.000 0.456 146 T N -1.945 112.610 114.554 0.002 0.000 2.893 146 T HA 0.465 4.819 4.350 0.006 0.000 0.291 146 T C -0.555 174.141 174.700 -0.007 0.000 1.028 146 T CA -0.778 61.303 62.100 -0.031 0.000 0.995 146 T CB 1.943 70.790 68.868 -0.035 0.000 1.051 146 T HN 0.345 nan 8.240 nan 0.000 0.470 147 S N 1.407 117.072 115.700 -0.058 0.000 2.659 147 S HA 0.460 4.934 4.470 0.006 0.000 0.312 147 S C -0.426 174.142 174.600 -0.053 0.000 1.114 147 S CA -0.840 57.357 58.200 -0.006 0.000 1.063 147 S CB 0.643 63.882 63.200 0.065 0.000 0.996 147 S HN 0.684 nan 8.310 nan 0.000 0.478 148 R N 3.659 124.150 120.500 -0.015 0.000 2.419 148 R HA 0.389 4.733 4.340 0.006 0.000 0.305 148 R C -0.666 175.628 176.300 -0.009 0.000 1.242 148 R CA 0.185 56.270 56.100 -0.026 0.000 1.105 148 R CB -0.656 29.635 30.300 -0.015 0.000 1.116 148 R HN 0.859 nan 8.270 nan 0.000 0.523 149 S N 0.929 116.612 115.700 -0.028 0.000 2.595 149 S HA 0.211 4.685 4.470 0.006 0.000 0.270 149 S C -1.132 173.440 174.600 -0.046 0.000 1.145 149 S CA -1.116 57.082 58.200 -0.004 0.000 0.825 149 S CB 1.592 64.833 63.200 0.068 0.000 1.107 149 S HN 0.403 nan 8.310 nan 0.000 0.461 150 D N 0.011 120.389 120.400 -0.038 0.000 2.382 150 D HA 0.157 4.800 4.640 0.006 0.000 0.245 150 D C 1.186 177.433 176.300 -0.089 0.000 1.120 150 D CA -0.389 53.558 54.000 -0.088 0.000 0.890 150 D CB 1.086 41.846 40.800 -0.068 0.000 1.201 150 D HN 0.511 nan 8.370 nan 0.000 0.433 151 I N 4.396 124.842 120.570 -0.206 0.000 2.315 151 I HA -0.267 3.906 4.170 0.006 0.000 0.251 151 I C 2.121 178.200 176.117 -0.063 0.000 1.125 151 I CA 1.789 62.991 61.300 -0.163 0.000 1.392 151 I CB -0.328 37.499 38.000 -0.288 0.000 1.065 151 I HN 0.545 nan 8.210 nan 0.000 0.424 152 A N -0.179 122.554 122.820 -0.146 0.000 1.908 152 A HA -0.228 4.096 4.320 0.006 0.000 0.218 152 A C 1.944 179.568 177.584 0.068 0.000 1.181 152 A CA 2.206 54.269 52.037 0.044 0.000 0.627 152 A CB -0.766 18.306 19.000 0.120 0.000 0.818 152 A HN 0.543 nan 8.150 nan 0.000 0.445 153 D N -1.816 118.619 120.400 0.059 0.000 2.348 153 D HA 0.074 4.718 4.640 0.006 0.000 0.211 153 D C 0.235 176.592 176.300 0.096 0.000 0.998 153 D CA -0.079 53.959 54.000 0.064 0.000 0.873 153 D CB -0.169 40.661 40.800 0.050 0.000 0.925 153 D HN 0.387 nan 8.370 nan 0.000 0.524 154 F N 2.381 122.315 119.950 -0.026 0.000 2.543 154 F HA 0.116 4.645 4.527 0.004 0.000 0.375 154 F C -0.074 175.732 175.800 0.010 0.000 1.075 154 F CA -0.455 57.535 58.000 -0.015 0.000 1.225 154 F CB 0.337 39.315 39.000 -0.035 0.000 1.099 154 F HN -0.257 nan 8.300 nan 0.000 0.561 155 I N 5.744 125.898 120.570 -0.694 0.000 2.389 155 I HA 0.279 4.452 4.170 0.006 0.000 0.288 155 I C -0.303 175.294 176.117 -0.866 0.000 0.999 155 I CA -0.506 60.444 61.300 -0.583 0.000 1.129 155 I CB 0.887 38.732 38.000 -0.258 0.000 1.288 155 I HN 0.565 nan 8.210 nan 0.000 0.444 156 S N 3.581 118.910 115.700 -0.619 0.000 2.536 156 S HA 0.459 4.933 4.470 0.006 0.000 0.287 156 S C 0.129 174.636 174.600 -0.155 0.000 1.101 156 S CA -0.569 57.417 58.200 -0.357 0.000 0.950 156 S CB 1.335 64.459 63.200 -0.126 0.000 1.056 156 S HN 0.590 nan 8.310 nan 0.000 0.481 157 D N 1.904 122.238 120.400 -0.109 0.000 2.333 157 D HA 0.108 4.751 4.640 0.006 0.000 0.208 157 D C 0.858 177.095 176.300 -0.105 0.000 0.984 157 D CA 0.401 54.349 54.000 -0.086 0.000 0.873 157 D CB 0.152 40.912 40.800 -0.066 0.000 0.935 157 D HN 0.467 nan 8.370 nan 0.000 0.521 161 D N 1.004 121.517 120.400 0.189 0.000 2.323 161 D HA 0.367 5.011 4.640 0.006 0.000 0.209 161 D C 0.152 176.520 176.300 0.113 0.000 0.973 161 D CA 1.182 55.254 54.000 0.120 0.000 0.874 161 D CB 0.597 41.452 40.800 0.091 0.000 0.930 161 D HN 0.510 nan 8.370 nan 0.000 0.521 162 A N -0.026 122.870 122.820 0.127 0.000 2.594 162 A HA 0.509 4.833 4.320 0.006 0.000 0.296 162 A C -1.409 176.196 177.584 0.034 0.000 1.061 162 A CA -0.574 51.507 52.037 0.074 0.000 0.689 162 A CB 1.532 20.563 19.000 0.051 0.000 1.280 162 A HN -0.110 nan 8.150 nan 0.000 0.406 163 V N 1.991 121.892 119.914 -0.022 0.000 2.588 163 V HA 0.581 4.705 4.120 0.006 0.000 0.304 163 V C -0.736 175.261 176.094 -0.162 0.000 1.042 163 V CA -0.235 61.996 62.300 -0.115 0.000 0.877 163 V CB 1.620 33.362 31.823 -0.136 0.000 0.996 163 V HN 0.704 nan 8.190 nan 0.000 0.425 164 I N 3.878 124.352 120.570 -0.159 0.000 2.410 164 I HA 0.750 4.924 4.170 0.006 0.000 0.286 164 I C 0.084 176.112 176.117 -0.149 0.000 1.009 164 I CA -0.364 60.863 61.300 -0.121 0.000 1.111 164 I CB 1.847 39.827 38.000 -0.032 0.000 1.262 164 I HN 0.699 nan 8.210 nan 0.000 0.443 165 A N 4.064 126.783 122.820 -0.169 0.000 2.330 165 A HA 0.664 4.987 4.320 0.006 0.000 0.313 165 A C -0.974 176.640 177.584 0.050 0.000 1.124 165 A CA -0.366 51.602 52.037 -0.114 0.000 0.774 165 A CB 0.962 19.841 19.000 -0.201 0.000 1.198 165 A HN 0.625 nan 8.150 nan 0.000 0.465 166 D N 2.838 123.248 120.400 0.016 0.000 2.552 166 D HA 0.428 5.071 4.640 0.006 0.000 0.285 166 D C -0.601 175.700 176.300 0.002 0.000 1.206 166 D CA -0.030 53.995 54.000 0.042 0.000 0.826 166 D CB -0.034 40.741 40.800 -0.043 0.000 1.179 166 D HN 0.578 nan 8.370 nan 0.000 0.508 167 I N -1.763 118.816 120.570 0.016 0.000 2.892 167 I HA 0.643 4.816 4.170 0.006 0.000 0.306 167 I C -1.763 174.327 176.117 -0.045 0.000 1.078 167 I CA -2.493 58.789 61.300 -0.030 0.000 1.032 167 I CB 1.918 39.882 38.000 -0.061 0.000 1.229 167 I HN -0.239 nan 8.210 nan 0.000 0.435 168 P HA -0.136 nan 4.420 nan 0.000 0.215 168 P C -0.237 176.878 177.300 -0.309 0.000 1.157 168 P CA 1.494 64.542 63.100 -0.087 0.000 0.868 168 P CB -0.107 31.559 31.700 -0.057 0.000 0.788 169 D N -2.816 117.275 120.400 -0.515 0.000 2.607 169 D HA 0.101 4.745 4.640 0.006 0.000 0.318 169 D C -2.131 173.491 176.300 -1.130 0.000 1.212 169 D CA -1.960 51.234 54.000 -1.343 0.000 0.861 169 D CB 0.245 40.493 40.800 -0.919 0.000 1.064 169 D HN 0.144 nan 8.370 nan 0.000 0.500 170 P HA -0.129 nan 4.420 nan 0.000 0.220 170 P C 1.462 178.590 177.300 -0.286 0.000 1.148 170 P CA 0.769 63.725 63.100 -0.240 0.000 0.803 170 P CB -0.270 31.449 31.700 0.031 0.000 0.782 171 W N 0.827 122.048 121.300 -0.132 0.000 2.359 171 W HA -0.067 4.594 4.660 0.000 0.000 0.275 171 W C 1.206 177.617 176.519 -0.181 0.000 1.217 171 W CA 0.732 57.973 57.345 -0.173 0.000 1.196 171 W CB -2.309 27.046 29.460 -0.175 0.000 1.129 171 W HN -0.133 nan 8.180 nan 0.000 0.566 172 N N -0.353 118.027 118.700 -0.534 0.000 2.398 172 N HA -0.066 4.678 4.740 0.006 0.000 0.188 172 N C 0.570 175.642 175.510 -0.729 0.000 1.122 172 N CA 0.874 53.574 53.050 -0.583 0.000 0.866 172 N CB -0.355 37.663 38.487 -0.781 0.000 0.970 172 N HN 0.436 nan 8.380 nan 0.000 0.462 173 H N -1.225 117.803 119.070 -0.070 0.000 3.052 173 H HA 0.152 4.710 4.556 0.004 0.000 0.257 173 H C 1.734 177.095 175.328 0.055 0.000 1.193 173 H CA 0.011 56.056 56.048 -0.006 0.000 1.072 173 H CB 0.266 30.016 29.762 -0.020 0.000 1.685 173 H HN -0.031 nan 8.280 nan 0.000 0.630 174 V N -0.848 119.131 119.914 0.109 0.000 2.343 174 V HA -0.228 3.895 4.120 0.006 0.000 0.247 174 V C 2.244 178.415 176.094 0.129 0.000 1.051 174 V CA 1.722 64.103 62.300 0.135 0.000 1.036 174 V CB -0.394 31.463 31.823 0.056 0.000 0.654 174 V HN 0.159 nan 8.190 nan 0.000 0.451 175 Q N 0.504 120.359 119.800 0.092 0.000 2.079 175 Q HA -0.193 4.151 4.340 0.006 0.000 0.200 175 Q C 2.290 178.351 176.000 0.102 0.000 0.974 175 Q CA 2.044 57.898 55.803 0.085 0.000 0.840 175 Q CB -0.207 28.566 28.738 0.058 0.000 0.898 175 Q HN 0.637 nan 8.270 nan 0.000 0.430 176 K N 0.718 121.190 120.400 0.119 0.000 2.020 176 K HA -0.168 4.155 4.320 0.006 0.000 0.212 176 K C 1.652 178.341 176.600 0.148 0.000 1.050 176 K CA 1.799 58.165 56.287 0.132 0.000 0.929 176 K CB -0.560 32.035 32.500 0.159 0.000 0.714 176 K HN 0.287 nan 8.250 nan 0.000 0.443 177 I N 0.441 121.112 120.570 0.167 0.000 2.163 177 I HA -0.298 3.876 4.170 0.006 0.000 0.243 177 I C 2.329 178.543 176.117 0.162 0.000 1.085 177 I CA 1.343 62.742 61.300 0.166 0.000 1.347 177 I CB -0.506 37.607 38.000 0.188 0.000 1.044 177 I HN 0.314 nan 8.210 nan 0.000 0.408 178 A N 0.679 123.595 122.820 0.159 0.000 1.917 178 A HA -0.191 4.132 4.320 0.006 0.000 0.219 178 A C 1.786 179.442 177.584 0.119 0.000 1.182 178 A CA 1.724 53.845 52.037 0.140 0.000 0.633 178 A CB -0.987 18.087 19.000 0.124 0.000 0.819 178 A HN 0.567 nan 8.150 nan 0.000 0.448 183 P HA 0.002 nan 4.420 nan 0.000 0.265 183 P C 0.667 178.004 177.300 0.062 0.000 1.193 183 P CA 1.126 64.259 63.100 0.056 0.000 0.765 183 P CB 0.519 32.244 31.700 0.042 0.000 0.823 184 G N 1.584 110.424 108.800 0.068 0.000 2.199 184 G HA2 -0.240 3.723 3.960 0.006 0.000 0.254 184 G HA3 -0.240 3.723 3.960 0.006 0.000 0.254 184 G C 0.393 175.358 174.900 0.107 0.000 0.982 184 G CA 0.306 45.451 45.100 0.075 0.000 0.632 184 G HN 0.835 nan 8.290 nan 0.000 0.529 185 S N -0.790 114.973 115.700 0.106 0.000 2.632 185 S HA 0.752 5.226 4.470 0.006 0.000 0.267 185 S C 0.096 174.775 174.600 0.132 0.000 1.276 185 S CA -0.113 58.155 58.200 0.113 0.000 0.998 185 S CB 2.497 65.760 63.200 0.105 0.000 0.953 185 S HN 1.024 nan 8.310 nan 0.000 0.547 186 V N 1.267 121.256 119.914 0.125 0.000 2.513 186 V HA 0.769 4.892 4.120 0.006 0.000 0.299 186 V C 0.314 176.473 176.094 0.107 0.000 1.035 186 V CA -0.556 61.833 62.300 0.149 0.000 0.889 186 V CB 1.285 33.195 31.823 0.146 0.000 0.988 186 V HN 1.206 nan 8.190 nan 0.000 0.440 187 A N 2.948 125.831 122.820 0.104 0.000 2.330 187 A HA 0.816 5.140 4.320 0.006 0.000 0.327 187 A C -0.107 177.402 177.584 -0.125 0.000 1.155 187 A CA -0.457 51.529 52.037 -0.085 0.000 0.803 187 A CB 1.166 20.070 19.000 -0.160 0.000 1.208 187 A HN 0.729 nan 8.150 nan 0.000 0.477 188 T N 2.347 116.721 114.554 -0.299 0.000 2.792 188 T HA 0.591 4.944 4.350 0.006 0.000 0.280 188 T C -1.085 173.315 174.700 -0.500 0.000 0.990 188 T CA 0.166 62.067 62.100 -0.332 0.000 0.960 188 T CB 0.118 68.889 68.868 -0.161 0.000 0.939 188 T HN 0.346 nan 8.240 nan 0.000 0.439 189 F N 2.318 122.110 119.950 -0.262 0.000 2.467 189 F HA 0.504 5.035 4.527 0.005 0.000 0.336 189 F C -0.413 175.245 175.800 -0.236 0.000 1.123 189 F CA -1.077 56.843 58.000 -0.132 0.000 0.964 189 F CB 1.187 40.142 39.000 -0.075 0.000 1.136 189 F HN 0.493 nan 8.300 nan 0.000 0.447 190 Y N 4.226 124.576 120.300 0.083 0.000 2.331 190 Y HA 0.560 5.113 4.550 0.005 0.000 0.338 190 Y C -0.532 175.434 175.900 0.110 0.000 0.976 190 Y CA -0.733 57.404 58.100 0.061 0.000 1.137 190 Y CB 1.014 39.483 38.460 0.016 0.000 1.172 190 Y HN 0.257 nan 8.280 nan 0.000 0.478 191 L N 6.008 127.385 121.223 0.256 0.000 2.370 191 L HA 0.425 4.768 4.340 0.006 0.000 0.266 191 L C -1.835 175.198 176.870 0.272 0.000 1.002 191 L CA -2.137 52.833 54.840 0.218 0.000 0.818 191 L CB 2.363 44.507 42.059 0.142 0.000 1.325 191 L HN 0.368 nan 8.230 nan 0.000 0.418 192 P HA 0.008 nan 4.420 nan 0.000 0.239 192 P C -0.416 177.019 177.300 0.225 0.000 1.188 192 P CA 0.549 63.792 63.100 0.239 0.000 0.794 192 P CB 0.574 32.366 31.700 0.153 0.000 0.937 193 N N -2.607 116.039 118.700 -0.090 0.000 2.732 193 N HA 0.157 4.901 4.740 0.006 0.000 0.259 193 N C 0.156 174.997 175.510 -1.115 0.000 1.402 193 N CA -0.957 51.783 53.050 -0.517 0.000 0.829 193 N CB -0.138 38.254 38.487 -0.157 0.000 1.495 193 N HN -0.315 nan 8.380 nan 0.000 0.511 194 F N 0.533 119.716 119.950 -1.278 0.000 2.102 194 F HA -0.091 4.439 4.527 0.006 0.000 0.298 194 F C 1.296 176.825 175.800 -0.452 0.000 1.105 194 F CA 1.754 59.217 58.000 -0.896 0.000 1.239 194 F CB -0.105 38.662 39.000 -0.387 0.000 0.991 194 F HN 0.483 nan 8.300 nan 0.000 0.474 195 D N 0.012 120.291 120.400 -0.203 0.000 2.144 195 D HA -0.198 4.446 4.640 0.006 0.000 0.199 195 D C 2.211 178.289 176.300 -0.369 0.000 0.984 195 D CA 1.445 55.310 54.000 -0.225 0.000 0.834 195 D CB -0.472 40.268 40.800 -0.099 0.000 0.955 195 D HN 0.512 nan 8.370 nan 0.000 0.465 196 Q N 0.127 119.744 119.800 -0.305 0.000 2.123 196 Q HA -0.072 4.271 4.340 0.006 0.000 0.199 196 Q C 2.233 178.105 176.000 -0.213 0.000 0.966 196 Q CA 0.949 56.622 55.803 -0.218 0.000 0.845 196 Q CB -0.101 28.671 28.738 0.058 0.000 0.907 196 Q HN 0.078 nan 8.270 nan 0.000 0.439 197 S N 0.876 116.386 115.700 -0.317 0.000 2.359 197 S HA -0.259 4.215 4.470 0.006 0.000 0.224 197 S C 1.900 176.255 174.600 -0.410 0.000 1.035 197 S CA 1.709 59.724 58.200 -0.308 0.000 1.018 197 S CB -0.124 62.867 63.200 -0.348 0.000 0.876 197 S HN 0.441 nan 8.310 nan 0.000 0.448 198 E N 0.331 120.170 120.200 -0.603 0.000 2.072 198 E HA -0.184 4.170 4.350 0.006 0.000 0.191 198 E C 2.188 178.534 176.600 -0.424 0.000 0.985 198 E CA 1.165 57.230 56.400 -0.557 0.000 0.801 198 E CB -0.218 29.090 29.700 -0.655 0.000 0.750 198 E HN 0.490 nan 8.360 nan 0.000 0.452 199 K N -0.309 119.808 120.400 -0.471 0.000 2.063 199 K HA -0.128 4.196 4.320 0.006 0.000 0.208 199 K C 2.061 178.449 176.600 -0.352 0.000 1.048 199 K CA 1.845 57.807 56.287 -0.541 0.000 0.928 199 K CB -0.057 31.842 32.500 -1.001 0.000 0.713 199 K HN 0.107 nan 8.250 nan 0.000 0.442 200 T N 0.443 114.872 114.554 -0.207 0.000 2.708 200 T HA -0.124 4.230 4.350 0.006 0.000 0.266 200 T C 1.824 176.354 174.700 -0.283 0.000 1.037 200 T CA 1.471 63.499 62.100 -0.120 0.000 1.146 200 T CB -0.156 68.628 68.868 -0.140 0.000 0.865 200 T HN -0.009 nan 8.240 nan 0.000 0.435 201 V N 1.311 121.017 119.914 -0.347 0.000 2.343 201 V HA -0.098 4.025 4.120 0.006 0.000 0.247 201 V C 2.423 178.324 176.094 -0.323 0.000 1.051 201 V CA 1.200 63.236 62.300 -0.439 0.000 1.036 201 V CB -0.611 30.854 31.823 -0.596 0.000 0.654 201 V HN 0.314 nan 8.190 nan 0.000 0.451 202 L N 1.029 122.090 121.223 -0.271 0.000 2.131 202 L HA -0.120 4.224 4.340 0.006 0.000 0.210 202 L C 2.649 179.427 176.870 -0.154 0.000 1.092 202 L CA 2.297 57.016 54.840 -0.202 0.000 0.759 202 L CB -1.150 40.786 42.059 -0.205 0.000 0.903 202 L HN 0.583 nan 8.230 nan 0.000 0.435 203 S N -1.824 113.789 115.700 -0.144 0.000 2.522 203 S HA -0.045 4.428 4.470 0.006 0.000 0.227 203 S C 1.961 176.515 174.600 -0.077 0.000 0.986 203 S CA 0.316 58.468 58.200 -0.080 0.000 0.929 203 S CB -0.454 62.742 63.200 -0.006 0.000 0.769 203 S HN 0.396 nan 8.310 nan 0.000 0.529 204 L N 2.239 123.394 121.223 -0.114 0.000 1.994 204 L HA -0.119 4.225 4.340 0.006 0.000 0.208 204 L C 3.197 180.055 176.870 -0.019 0.000 1.071 204 L CA 1.609 56.407 54.840 -0.071 0.000 0.745 204 L CB -1.059 40.950 42.059 -0.084 0.000 0.892 204 L HN 0.572 nan 8.230 nan 0.000 0.431 205 S N 0.435 116.114 115.700 -0.035 0.000 2.370 205 S HA -0.229 4.245 4.470 0.006 0.000 0.226 205 S C 2.105 176.709 174.600 0.006 0.000 1.033 205 S CA 1.020 59.215 58.200 -0.008 0.000 1.011 205 S CB -0.686 62.500 63.200 -0.024 0.000 0.852 205 S HN 0.366 nan 8.310 nan 0.000 0.457 206 A N 1.636 124.452 122.820 -0.005 0.000 2.178 206 A HA 0.063 4.386 4.320 0.006 0.000 0.218 206 A C 2.311 179.905 177.584 0.018 0.000 1.157 206 A CA 1.497 53.535 52.037 0.003 0.000 0.689 206 A CB -0.850 18.146 19.000 -0.005 0.000 0.787 206 A HN 0.861 nan 8.150 nan 0.000 0.465 207 S N -1.876 113.841 115.700 0.028 0.000 2.556 207 S HA 0.452 4.925 4.470 0.006 0.000 0.216 207 S C 1.082 175.719 174.600 0.062 0.000 0.970 207 S CA 0.799 59.028 58.200 0.049 0.000 0.912 207 S CB -0.568 62.670 63.200 0.063 0.000 0.790 207 S HN 2.013 nan 8.310 nan 0.000 0.504 211 H N 5.196 124.101 119.070 -0.274 0.000 3.004 211 H HA 0.122 4.682 4.556 0.007 0.000 0.316 211 H C 0.159 175.464 175.328 -0.039 0.000 1.014 211 H CA 0.788 56.765 56.048 -0.118 0.000 1.454 211 H CB 0.628 30.298 29.762 -0.154 0.000 1.472 211 H HN 0.638 nan 8.280 nan 0.000 0.571 212 L N 3.275 124.376 121.223 -0.204 0.000 2.265 212 L HA 0.248 4.592 4.340 0.006 0.000 0.195 212 L C 0.421 177.103 176.870 -0.313 0.000 1.083 212 L CA 0.661 55.448 54.840 -0.089 0.000 0.798 212 L CB 0.038 42.208 42.059 0.185 0.000 0.989 212 L HN 0.789 nan 8.230 nan 0.000 0.472 213 E N -1.628 118.387 120.200 -0.308 0.000 2.396 213 E HA 0.342 4.696 4.350 0.006 0.000 0.280 213 E C -1.432 175.305 176.600 0.228 0.000 1.065 213 E CA -0.775 55.541 56.400 -0.139 0.000 0.831 213 E CB 1.675 31.425 29.700 0.083 0.000 1.272 213 E HN -0.233 nan 8.360 nan 0.000 0.443 214 T N 1.072 115.805 114.554 0.298 0.000 2.881 214 T HA 0.549 4.903 4.350 0.006 0.000 0.290 214 T C -0.788 174.026 174.700 0.191 0.000 1.000 214 T CA -0.579 61.679 62.100 0.264 0.000 0.978 214 T CB 1.405 70.421 68.868 0.248 0.000 0.997 214 T HN 0.691 nan 8.240 nan 0.000 0.443 215 V N 0.835 120.829 119.914 0.133 0.000 2.628 215 V HA 0.712 4.836 4.120 0.006 0.000 0.306 215 V C -0.287 175.796 176.094 -0.018 0.000 1.045 215 V CA -1.068 61.282 62.300 0.083 0.000 0.905 215 V CB 1.907 33.784 31.823 0.090 0.000 0.997 215 V HN 0.924 nan 8.190 nan 0.000 0.436 216 E N 3.466 123.613 120.200 -0.088 0.000 2.167 216 E HA 0.542 4.895 4.350 0.006 0.000 0.284 216 E C -1.261 175.199 176.600 -0.233 0.000 1.016 216 E CA -0.508 55.666 56.400 -0.377 0.000 0.817 216 E CB 1.378 30.844 29.700 -0.389 0.000 1.080 216 E HN 0.811 nan 8.360 nan 0.000 0.397 220 R N 2.723 123.251 120.500 0.047 0.000 2.621 220 R HA 0.481 4.824 4.340 0.006 0.000 0.284 220 R C -1.096 175.232 176.300 0.047 0.000 0.998 220 R CA -1.115 55.009 56.100 0.041 0.000 0.895 220 R CB 1.933 32.224 30.300 -0.016 0.000 1.195 220 R HN 0.542 nan 8.270 nan 0.000 0.450 221 R N 3.672 124.210 120.500 0.064 0.000 2.438 221 R HA 0.344 4.687 4.340 0.006 0.000 0.287 221 R C -0.201 176.116 176.300 0.028 0.000 1.077 221 R CA -0.286 55.843 56.100 0.047 0.000 1.034 221 R CB 0.481 30.816 30.300 0.057 0.000 0.993 221 R HN 0.757 nan 8.270 nan 0.000 0.459 222 I N 0.624 121.206 120.570 0.020 0.000 3.108 222 I HA 0.367 4.540 4.170 0.006 0.000 0.312 222 I C -0.148 175.976 176.117 0.011 0.000 1.095 222 I CA -1.255 60.053 61.300 0.013 0.000 1.000 222 I CB 1.652 39.657 38.000 0.009 0.000 1.229 222 I HN 0.748 nan 8.210 nan 0.000 0.454 223 L N 0.857 122.085 121.223 0.008 0.000 3.717 223 L HA -0.143 4.201 4.340 0.006 0.000 0.411 223 L C -0.323 176.551 176.870 0.007 0.000 1.233 223 L CA -0.233 54.611 54.840 0.007 0.000 0.917 223 L CB -1.843 40.220 42.059 0.006 0.000 1.902 223 L HN 0.513 nan 8.230 nan 0.000 0.894 224 V N 0.409 120.329 119.914 0.009 0.000 2.715 224 V HA 0.105 4.228 4.120 0.006 0.000 0.299 224 V C 1.466 177.564 176.094 0.007 0.000 1.054 224 V CA -0.258 62.047 62.300 0.009 0.000 1.077 224 V CB 1.374 33.204 31.823 0.011 0.000 0.972 224 V HN 0.320 nan 8.190 nan 0.000 0.484 225 R N 4.203 124.706 120.500 0.006 0.000 2.486 225 R HA -0.059 4.285 4.340 0.006 0.000 0.304 225 R C 0.316 176.619 176.300 0.005 0.000 0.913 225 R CA -0.164 55.939 56.100 0.004 0.000 1.124 225 R CB 0.252 30.555 30.300 0.004 0.000 0.891 225 R HN 0.818 nan 8.270 nan 0.000 0.410 226 E N 4.001 124.203 120.200 0.004 0.000 2.585 226 E HA -0.033 4.320 4.350 0.006 0.000 0.252 226 E C 0.923 177.525 176.600 0.003 0.000 0.981 226 E CA 0.798 57.200 56.400 0.004 0.000 0.943 226 E CB 0.181 29.883 29.700 0.003 0.000 0.923 226 E HN 0.831 nan 8.360 nan 0.000 0.486 227 G N 1.854 110.656 108.800 0.004 0.000 2.162 227 G HA2 -0.277 3.686 3.960 0.006 0.000 0.260 227 G HA3 -0.277 3.686 3.960 0.006 0.000 0.260 227 G C 0.463 175.366 174.900 0.004 0.000 0.976 227 G CA 0.215 45.317 45.100 0.004 0.000 0.655 227 G HN 1.019 nan 8.290 nan 0.000 0.533 228 A N 0.156 122.979 122.820 0.005 0.000 2.407 228 A HA 0.651 4.974 4.320 0.006 0.000 0.248 228 A C 0.871 178.458 177.584 0.006 0.000 1.082 228 A CA 0.997 53.037 52.037 0.005 0.000 0.785 228 A CB 0.322 19.325 19.000 0.005 0.000 1.020 228 A HN 0.788 nan 8.150 nan 0.000 0.489 229 T N 2.974 117.532 114.554 0.006 0.000 2.870 229 T HA 0.461 4.814 4.350 0.006 0.000 0.300 229 T C 0.379 175.084 174.700 0.008 0.000 0.989 229 T CA 0.198 62.302 62.100 0.007 0.000 1.139 229 T CB -0.034 68.837 68.868 0.006 0.000 0.920 229 T HN 0.797 nan 8.240 nan 0.000 0.537 230 R N 2.106 122.613 120.500 0.010 0.000 2.799 230 R HA 0.632 4.976 4.340 0.006 0.000 0.270 230 R C -3.241 173.069 176.300 0.016 0.000 1.010 230 R CA -2.138 53.970 56.100 0.013 0.000 0.916 230 R CB -0.041 30.268 30.300 0.015 0.000 1.228 230 R HN 0.274 nan 8.270 nan 0.000 0.469 231 P HA 0.077 nan 4.420 nan 0.000 0.265 231 P C 0.343 177.662 177.300 0.032 0.000 1.193 231 P CA 0.157 63.271 63.100 0.023 0.000 0.765 231 P CB 0.963 32.677 31.700 0.024 0.000 0.823 232 A N 2.957 125.796 122.820 0.032 0.000 1.948 232 A HA -0.235 4.088 4.320 0.006 0.000 0.220 232 A C 2.214 179.832 177.584 0.057 0.000 1.177 232 A CA 2.299 54.357 52.037 0.036 0.000 0.636 232 A CB -1.590 17.429 19.000 0.032 0.000 0.815 232 A HN 0.647 nan 8.150 nan 0.000 0.449 233 S N 0.287 116.036 115.700 0.082 0.000 2.402 233 S HA -0.253 4.220 4.470 0.006 0.000 0.233 233 S C 1.398 176.109 174.600 0.185 0.000 1.030 233 S CA 1.649 59.947 58.200 0.162 0.000 1.003 233 S CB -0.679 62.603 63.200 0.137 0.000 0.813 233 S HN 0.529 nan 8.310 nan 0.000 0.477 234 D N 2.024 122.489 120.400 0.109 0.000 2.182 234 D HA -0.053 4.590 4.640 0.006 0.000 0.201 234 D C 1.088 177.425 176.300 0.062 0.000 0.986 234 D CA 1.233 55.288 54.000 0.092 0.000 0.847 234 D CB -0.431 40.400 40.800 0.052 0.000 0.942 234 D HN 0.455 nan 8.370 nan 0.000 0.467 235 D N -0.452 119.967 120.400 0.032 0.000 2.340 235 D HA 0.030 4.673 4.640 0.006 0.000 0.220 235 D C 0.109 176.381 176.300 -0.047 0.000 1.039 235 D CA -0.083 53.916 54.000 -0.001 0.000 0.866 235 D CB 0.297 41.097 40.800 -0.000 0.000 0.913 235 D HN 0.105 nan 8.370 nan 0.000 0.523 236 L N 0.638 121.807 121.223 -0.090 0.000 2.334 236 L HA 0.230 4.574 4.340 0.006 0.000 0.277 236 L C 0.769 177.354 176.870 -0.475 0.000 1.075 236 L CA -0.368 54.319 54.840 -0.255 0.000 0.804 236 L CB 1.475 43.364 42.059 -0.283 0.000 1.174 236 L HN -0.213 nan 8.230 nan 0.000 0.438 237 T N 1.907 116.245 114.554 -0.360 0.000 2.817 237 T HA 0.422 4.776 4.350 0.006 0.000 0.293 237 T C -0.361 174.083 174.700 -0.426 0.000 0.964 237 T CA -0.283 61.623 62.100 -0.323 0.000 1.085 237 T CB -0.060 68.734 68.868 -0.124 0.000 0.921 237 T HN 0.545 nan 8.240 nan 0.000 0.502 238 H N 2.260 121.340 119.070 0.017 0.000 2.459 238 H HA 0.526 5.085 4.556 0.005 0.000 0.332 238 H C 0.034 175.372 175.328 0.017 0.000 1.094 238 H CA -0.623 55.441 56.048 0.025 0.000 1.224 238 H CB 1.627 31.403 29.762 0.024 0.000 1.449 238 H HN 0.558 nan 8.280 nan 0.000 0.484 239 T N 2.287 116.919 114.554 0.130 0.000 2.812 239 T HA 0.677 5.031 4.350 0.006 0.000 0.282 239 T C -0.536 174.211 174.700 0.079 0.000 0.990 239 T CA -0.745 61.381 62.100 0.044 0.000 0.960 239 T CB 1.147 70.040 68.868 0.041 0.000 0.948 239 T HN 0.734 nan 8.240 nan 0.000 0.438 240 A N 2.839 125.649 122.820 -0.018 0.000 2.374 240 A HA 0.886 5.210 4.320 0.006 0.000 0.317 240 A C -1.270 176.225 177.584 -0.148 0.000 1.094 240 A CA -0.702 51.382 52.037 0.078 0.000 0.765 240 A CB 0.847 19.951 19.000 0.173 0.000 1.268 240 A HN 0.764 nan 8.150 nan 0.000 0.438 241 F N 1.531 121.518 119.950 0.063 0.000 2.402 241 F HA 0.541 5.072 4.527 0.007 0.000 0.355 241 F C -0.111 175.628 175.800 -0.101 0.000 1.123 241 F CA -0.164 57.840 58.000 0.006 0.000 1.021 241 F CB 1.607 40.619 39.000 0.021 0.000 1.160 241 F HN 0.299 nan 8.300 nan 0.000 0.451 242 I N 3.127 123.641 120.570 -0.093 0.000 2.382 242 I HA 0.331 4.504 4.170 0.006 0.000 0.286 242 I C -0.435 175.457 176.117 -0.375 0.000 1.002 242 I CA -0.352 60.696 61.300 -0.420 0.000 1.135 242 I CB 1.853 39.477 38.000 -0.627 0.000 1.288 242 I HN 0.454 nan 8.210 nan 0.000 0.448 243 T N 6.186 120.539 114.554 -0.335 0.000 2.771 243 T HA 0.566 4.920 4.350 0.006 0.000 0.281 243 T C -0.551 174.015 174.700 -0.224 0.000 0.982 243 T CA -0.267 61.771 62.100 -0.104 0.000 0.978 243 T CB 0.559 69.458 68.868 0.050 0.000 0.930 243 T HN 0.113 nan 8.240 nan 0.000 0.447 244 F N 1.840 121.912 119.950 0.203 0.000 2.443 244 F HA 0.727 5.258 4.527 0.007 0.000 0.335 244 F C 0.459 176.403 175.800 0.241 0.000 1.104 244 F CA -0.865 57.240 58.000 0.174 0.000 1.013 244 F CB 1.521 40.573 39.000 0.088 0.000 1.136 244 F HN 0.618 nan 8.300 nan 0.000 0.470 245 A N 3.628 126.709 122.820 0.435 0.000 2.515 245 A HA 0.757 5.080 4.320 0.006 0.000 0.298 245 A C -1.636 176.128 177.584 0.300 0.000 1.059 245 A CA -0.668 51.585 52.037 0.360 0.000 0.698 245 A CB 1.493 20.726 19.000 0.388 0.000 1.289 245 A HN 0.837 nan 8.150 nan 0.000 0.404 246 I N 1.076 121.805 120.570 0.265 0.000 2.377 246 I HA 0.496 4.670 4.170 0.006 0.000 0.293 246 I C 0.007 176.234 176.117 0.183 0.000 0.987 246 I CA -0.837 60.592 61.300 0.214 0.000 1.185 246 I CB 1.312 39.422 38.000 0.184 0.000 1.341 246 I HN 0.658 nan 8.210 nan 0.000 0.455 247 K N 7.487 127.978 120.400 0.152 0.000 2.416 247 K HA 0.159 4.482 4.320 0.006 0.000 0.283 247 K C -0.787 175.868 176.600 0.091 0.000 1.037 247 K CA 0.237 56.599 56.287 0.125 0.000 0.995 247 K CB 0.455 33.023 32.500 0.114 0.000 0.938 247 K HN 0.444 nan 8.250 nan 0.000 0.475 248 K N 2.232 122.680 120.400 0.080 0.000 2.144 248 K HA 0.066 4.390 4.320 0.006 0.000 0.270 248 K C 0.940 177.561 176.600 0.035 0.000 1.005 248 K CA 0.064 56.378 56.287 0.044 0.000 0.932 248 K CB 1.150 33.673 32.500 0.038 0.000 1.021 248 K HN 0.817 nan 8.250 nan 0.000 0.462 249 S N 1.008 116.720 115.700 0.019 0.000 2.453 249 S HA 0.047 4.521 4.470 0.006 0.000 0.231 249 S C 0.995 175.598 174.600 0.005 0.000 1.005 249 S CA 0.265 58.476 58.200 0.017 0.000 0.949 249 S CB -0.453 62.757 63.200 0.017 0.000 0.774 249 S HN 0.981 nan 8.310 nan 0.000 0.510 253 Y N 2.646 122.928 120.300 -0.031 0.000 2.429 253 Y HA 0.808 5.361 4.550 0.006 0.000 0.342 253 Y C 0.445 176.335 175.900 -0.017 0.000 1.004 253 Y CA -0.770 57.318 58.100 -0.020 0.000 1.075 253 Y CB 2.253 40.700 38.460 -0.022 0.000 1.214 253 Y HN 0.508 nan 8.280 nan 0.000 0.455 254 R N 3.397 123.985 120.500 0.146 0.000 2.480 254 R HA 0.714 5.057 4.340 0.006 0.000 0.306 254 R C -1.226 175.121 176.300 0.079 0.000 0.958 254 R CA -0.656 55.491 56.100 0.079 0.000 0.861 254 R CB 1.452 31.778 30.300 0.044 0.000 1.171 254 R HN 0.691 nan 8.270 nan 0.000 0.445 255 I N 0.000 120.598 120.570 0.047 0.000 2.984 255 I HA 0.000 4.173 4.170 0.006 0.000 0.288 255 I CA 0.000 61.324 61.300 0.040 0.000 1.566 255 I CB 0.000 38.027 38.000 0.044 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494