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 3bb1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASQQQTVRGW SGINTFAPAT QTKLLELLGN LKQEDVNSLT ILVMGKGGVG DATA SEQUENCE KSSTVNSIIG ERVVSISPFQ SEGPRPVMVS RSRAGFTLNI IDTPGLIEGG DATA SEQUENCE YINDMALNII KSFLLDKTID VLLYVDRLDA YRVDNLDKLV AKAITDSFGK DATA SEQUENCE GIWNKAIVAL THAQFSPPDG LPYDEFFSKR SEALLQVVRS GASLKXXXXX DATA SEQUENCE SDIPVVLIEN SGRCNKNDSD EKVLPNGIAW IPHLVQTITE VALNKSESIF DATA SEQUENCE VDKNLID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 S N -0.437 115.265 115.700 0.003 0.000 2.543 3 S HA 0.646 5.116 4.470 0.000 0.000 0.271 3 S C -1.336 173.266 174.600 0.004 0.000 1.148 3 S CA -0.368 57.834 58.200 0.004 0.000 0.914 3 S CB 1.302 64.504 63.200 0.004 0.000 1.096 3 S HN 0.849 nan 8.310 nan 0.000 0.471 4 Q N 1.899 121.701 119.800 0.005 0.000 2.445 4 Q HA 0.464 4.804 4.340 0.000 0.000 0.281 4 Q C -1.186 174.817 176.000 0.005 0.000 1.101 4 Q CA -1.086 54.720 55.803 0.004 0.000 0.833 4 Q CB 1.646 30.387 28.738 0.004 0.000 1.416 4 Q HN 0.696 nan 8.270 nan 0.000 0.451 5 Q N 1.408 121.211 119.800 0.005 0.000 2.509 5 Q HA 0.213 4.553 4.340 0.000 0.000 0.236 5 Q C -1.053 174.950 176.000 0.005 0.000 1.073 5 Q CA -0.284 55.522 55.803 0.005 0.000 0.867 5 Q CB 1.062 29.803 28.738 0.004 0.000 1.181 5 Q HN 0.450 nan 8.270 nan 0.000 0.526 6 Q N 1.731 121.536 119.800 0.007 0.000 2.373 6 Q HA 0.343 4.683 4.340 0.000 0.000 0.255 6 Q C -0.668 175.336 176.000 0.007 0.000 0.980 6 Q CA 0.130 55.937 55.803 0.007 0.000 0.882 6 Q CB 1.154 29.898 28.738 0.010 0.000 1.249 6 Q HN 0.704 nan 8.270 nan 0.000 0.438 7 T N 1.657 116.214 114.554 0.004 0.000 2.856 7 T HA 0.736 5.087 4.350 0.000 0.000 0.283 7 T C -0.981 173.720 174.700 0.002 0.000 1.008 7 T CA -0.145 61.957 62.100 0.004 0.000 0.997 7 T CB 0.913 69.782 68.868 0.001 0.000 0.992 7 T HN 0.687 nan 8.240 nan 0.000 0.454 8 V N 2.300 122.217 119.914 0.005 0.000 3.178 8 V HA 0.615 4.735 4.120 0.000 0.000 0.302 8 V C 0.921 177.016 176.094 0.002 0.000 1.262 8 V CA -1.240 61.063 62.300 0.004 0.000 1.030 8 V CB 1.721 33.556 31.823 0.019 0.000 1.074 8 V HN 0.876 nan 8.190 nan 0.000 0.438 9 R N 1.908 122.401 120.500 -0.011 0.000 2.066 9 R HA 0.265 4.606 4.340 0.000 0.000 0.232 9 R C 1.197 177.498 176.300 0.003 0.000 1.131 9 R CA 1.531 57.618 56.100 -0.022 0.000 0.955 9 R CB -0.208 30.053 30.300 -0.064 0.000 0.851 9 R HN 0.989 nan 8.270 nan 0.000 0.432 10 G N -1.959 106.862 108.800 0.035 0.000 2.410 10 G HA2 0.279 4.239 3.960 0.000 0.000 0.330 10 G HA3 0.279 4.239 3.960 0.000 0.000 0.330 10 G C -1.020 174.008 174.900 0.213 0.000 1.142 10 G CA -0.595 44.543 45.100 0.064 0.000 0.902 10 G HN 0.508 nan 8.290 nan 0.000 0.491 11 W N 0.422 121.724 121.300 0.002 0.000 5.822 11 W HA -0.281 4.379 4.660 0.000 0.000 0.422 11 W C 1.663 178.163 176.519 -0.032 0.000 1.673 11 W CA 0.102 57.445 57.345 -0.004 0.000 0.989 11 W CB -0.880 28.596 29.460 0.026 0.000 2.899 11 W HN 0.781 nan 8.180 nan 0.000 1.375 12 S N -1.163 114.707 115.700 0.284 0.000 2.496 12 S HA 0.045 4.515 4.470 0.000 0.000 0.224 12 S C 1.922 176.535 174.600 0.022 0.000 0.996 12 S CA 0.788 59.050 58.200 0.103 0.000 0.927 12 S CB 0.072 63.308 63.200 0.060 0.000 0.774 12 S HN 0.545 nan 8.310 nan 0.000 0.524 13 G N 2.799 111.697 108.800 0.164 0.000 2.442 13 G HA2 -0.127 3.834 3.960 0.000 0.000 0.219 13 G HA3 -0.127 3.834 3.960 0.000 0.000 0.219 13 G C 1.357 175.901 174.900 -0.593 0.000 1.141 13 G CA 1.091 46.173 45.100 -0.029 0.000 0.763 13 G HN 0.582 nan 8.290 nan 0.000 0.554 14 I N 1.185 121.242 120.570 -0.854 0.000 2.286 14 I HA -0.177 3.993 4.170 0.000 0.000 0.248 14 I C 2.178 177.890 176.117 -0.676 0.000 1.115 14 I CA 0.875 61.526 61.300 -1.083 0.000 1.392 14 I CB -0.387 37.057 38.000 -0.926 0.000 1.065 14 I HN 0.101 nan 8.210 nan 0.000 0.418 15 N N 0.780 119.233 118.700 -0.413 0.000 2.364 15 N HA -0.144 4.596 4.740 0.000 0.000 0.183 15 N C 1.857 177.228 175.510 -0.231 0.000 1.022 15 N CA 1.887 54.793 53.050 -0.241 0.000 0.883 15 N CB -0.564 37.834 38.487 -0.147 0.000 0.965 15 N HN 0.489 nan 8.380 nan 0.000 0.438 16 T N -2.162 112.188 114.554 -0.341 0.000 3.160 16 T HA 0.082 4.432 4.350 0.000 0.000 0.257 16 T C 0.507 175.080 174.700 -0.211 0.000 1.147 16 T CA -0.118 61.827 62.100 -0.258 0.000 1.064 16 T CB -0.383 68.337 68.868 -0.247 0.000 0.949 16 T HN -0.177 nan 8.240 nan 0.000 0.526 17 F N 2.199 122.076 119.950 -0.122 0.000 2.368 17 F HA 0.677 5.204 4.527 0.000 0.000 0.315 17 F C 1.145 176.879 175.800 -0.111 0.000 1.145 17 F CA -2.162 55.758 58.000 -0.132 0.000 1.095 17 F CB 0.023 38.915 39.000 -0.179 0.000 1.286 17 F HN 0.139 nan 8.300 nan 0.000 0.530 18 A N 2.429 125.320 122.820 0.119 0.000 2.531 18 A HA 0.194 4.514 4.320 0.000 0.000 0.236 18 A C -1.633 175.959 177.584 0.013 0.000 1.062 18 A CA -0.860 51.193 52.037 0.025 0.000 0.760 18 A CB -0.538 18.451 19.000 -0.018 0.000 0.995 18 A HN 0.579 nan 8.150 nan 0.000 0.501 19 P HA -0.266 nan 4.420 nan 0.000 0.216 19 P C 1.648 178.929 177.300 -0.031 0.000 1.157 19 P CA 2.664 65.754 63.100 -0.018 0.000 0.880 19 P CB 0.102 31.789 31.700 -0.021 0.000 0.791 20 A N -1.544 121.252 122.820 -0.040 0.000 1.972 20 A HA -0.160 4.161 4.320 0.000 0.000 0.219 20 A C 2.226 179.765 177.584 -0.075 0.000 1.169 20 A CA 2.232 54.238 52.037 -0.052 0.000 0.635 20 A CB -1.710 17.260 19.000 -0.050 0.000 0.810 20 A HN 0.172 nan 8.150 nan 0.000 0.446 21 T N 0.238 114.734 114.554 -0.096 0.000 2.770 21 T HA -0.131 4.219 4.350 0.000 0.000 0.263 21 T C 2.064 176.680 174.700 -0.141 0.000 1.039 21 T CA 1.548 63.547 62.100 -0.169 0.000 1.142 21 T CB -0.285 68.413 68.868 -0.282 0.000 0.868 21 T HN 0.681 nan 8.240 nan 0.000 0.435 22 Q N 0.755 120.528 119.800 -0.045 0.000 2.112 22 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 22 Q C 2.504 178.467 176.000 -0.061 0.000 0.987 22 Q CA 1.709 57.502 55.803 -0.017 0.000 0.858 22 Q CB -0.826 27.907 28.738 -0.009 0.000 0.905 22 Q HN 0.404 nan 8.270 nan 0.000 0.420 23 T N 1.601 116.121 114.554 -0.058 0.000 2.635 23 T HA -0.185 4.165 4.350 0.000 0.000 0.267 23 T C 1.692 176.351 174.700 -0.067 0.000 1.040 23 T CA 1.804 63.870 62.100 -0.056 0.000 1.156 23 T CB -0.172 68.668 68.868 -0.047 0.000 0.863 23 T HN 0.282 nan 8.240 nan 0.000 0.430 24 K N 0.384 120.735 120.400 -0.082 0.000 2.057 24 K HA -0.030 4.290 4.320 0.000 0.000 0.207 24 K C 2.157 178.700 176.600 -0.095 0.000 1.049 24 K CA 0.919 57.154 56.287 -0.086 0.000 0.931 24 K CB -0.333 32.108 32.500 -0.099 0.000 0.714 24 K HN 0.095 nan 8.250 nan 0.000 0.440 25 L N 1.105 122.260 121.223 -0.115 0.000 2.017 25 L HA -0.139 4.201 4.340 0.000 0.000 0.208 25 L C 2.080 178.897 176.870 -0.089 0.000 1.073 25 L CA 1.547 56.322 54.840 -0.109 0.000 0.745 25 L CB -0.659 41.326 42.059 -0.123 0.000 0.894 25 L HN 0.175 nan 8.230 nan 0.000 0.432 26 L N -0.966 120.208 121.223 -0.081 0.000 2.043 26 L HA -0.281 4.059 4.340 0.000 0.000 0.212 26 L C 2.519 179.348 176.870 -0.067 0.000 1.075 26 L CA 1.572 56.372 54.840 -0.067 0.000 0.752 26 L CB -0.593 41.433 42.059 -0.055 0.000 0.891 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 E N 0.491 120.651 120.200 -0.067 0.000 2.077 27 E HA -0.221 4.130 4.350 0.000 0.000 0.193 27 E C 2.358 178.911 176.600 -0.078 0.000 0.989 27 E CA 1.049 57.411 56.400 -0.063 0.000 0.800 27 E CB -0.002 29.665 29.700 -0.055 0.000 0.746 27 E HN 0.441 nan 8.360 nan 0.000 0.452 28 L N 0.489 121.656 121.223 -0.092 0.000 2.056 28 L HA -0.174 4.167 4.340 0.000 0.000 0.207 28 L C 2.467 179.237 176.870 -0.167 0.000 1.078 28 L CA 0.709 55.483 54.840 -0.110 0.000 0.749 28 L CB -0.299 41.698 42.059 -0.103 0.000 0.901 28 L HN 0.220 nan 8.230 nan 0.000 0.433 29 L N -0.479 120.627 121.223 -0.196 0.000 2.191 29 L HA -0.142 4.199 4.340 0.000 0.000 0.212 29 L C 2.571 179.302 176.870 -0.231 0.000 1.103 29 L CA 1.212 55.854 54.840 -0.330 0.000 0.769 29 L CB -1.124 40.794 42.059 -0.236 0.000 0.908 29 L HN 0.361 nan 8.230 nan 0.000 0.438 30 G N -0.183 108.541 108.800 -0.125 0.000 2.404 30 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 30 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 30 G C 1.304 176.159 174.900 -0.075 0.000 1.189 30 G CA 0.426 45.481 45.100 -0.075 0.000 0.789 30 G HN 0.284 nan 8.290 nan 0.000 0.533 31 N N 0.761 119.413 118.700 -0.079 0.000 2.073 31 N HA -0.162 4.578 4.740 0.000 0.000 0.199 31 N C 2.219 177.686 175.510 -0.072 0.000 1.023 31 N CA 1.281 54.291 53.050 -0.067 0.000 0.880 31 N CB -0.601 37.845 38.487 -0.069 0.000 1.052 31 N HN 0.335 nan 8.380 nan 0.000 0.449 32 L N 0.751 121.897 121.223 -0.127 0.000 1.976 32 L HA -0.125 4.215 4.340 0.000 0.000 0.209 32 L C 2.259 179.106 176.870 -0.039 0.000 1.071 32 L CA 1.117 55.889 54.840 -0.114 0.000 0.746 32 L CB -0.385 41.505 42.059 -0.282 0.000 0.890 32 L HN 0.042 nan 8.230 nan 0.000 0.432 33 K N 0.126 120.498 120.400 -0.047 0.000 2.160 33 K HA -0.264 4.056 4.320 0.000 0.000 0.206 33 K C 1.968 178.580 176.600 0.019 0.000 1.047 33 K CA 1.373 57.679 56.287 0.032 0.000 0.930 33 K CB -0.415 32.107 32.500 0.037 0.000 0.720 33 K HN 0.426 nan 8.250 nan 0.000 0.450 34 Q N 0.749 120.546 119.800 -0.005 0.000 2.167 34 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 34 Q C 0.318 176.321 176.000 0.005 0.000 0.970 34 Q CA 1.149 56.951 55.803 -0.002 0.000 0.855 34 Q CB 0.304 29.034 28.738 -0.013 0.000 0.911 34 Q HN 0.143 nan 8.270 nan 0.000 0.438 35 E N 1.035 121.239 120.200 0.006 0.000 2.370 35 E HA 0.023 4.373 4.350 0.000 0.000 0.194 35 E C -0.621 175.994 176.600 0.024 0.000 1.057 35 E CA 0.039 56.446 56.400 0.012 0.000 1.011 35 E CB 0.203 29.908 29.700 0.009 0.000 1.132 35 E HN 0.301 nan 8.360 nan 0.000 0.450 36 D N 0.025 120.444 120.400 0.031 0.000 2.911 36 D HA -0.151 4.489 4.640 0.000 0.000 0.227 36 D C -0.398 175.939 176.300 0.062 0.000 1.164 36 D CA 0.501 54.526 54.000 0.042 0.000 0.782 36 D CB -1.328 39.488 40.800 0.027 0.000 1.094 36 D HN 0.066 nan 8.370 nan 0.000 0.425 37 V N 1.793 121.758 119.914 0.086 0.000 2.322 37 V HA 0.115 4.235 4.120 0.000 0.000 0.258 37 V C 1.322 177.578 176.094 0.269 0.000 1.074 37 V CA -0.352 62.033 62.300 0.142 0.000 0.909 37 V CB 1.216 33.121 31.823 0.136 0.000 1.090 37 V HN 0.086 nan 8.190 nan 0.000 0.486 38 N N 2.398 121.220 118.700 0.203 0.000 2.373 38 N HA 0.053 4.793 4.740 0.000 0.000 0.181 38 N C 0.456 175.954 175.510 -0.021 0.000 1.082 38 N CA 0.303 53.467 53.050 0.191 0.000 0.885 38 N CB 0.678 39.207 38.487 0.071 0.000 0.977 38 N HN 0.736 nan 8.380 nan 0.000 0.462 39 S N -0.432 115.215 115.700 -0.088 0.000 2.570 39 S HA 0.595 5.065 4.470 0.000 0.000 0.270 39 S C -1.373 173.143 174.600 -0.139 0.000 1.149 39 S CA -0.879 57.061 58.200 -0.432 0.000 0.837 39 S CB 2.271 65.297 63.200 -0.290 0.000 1.124 39 S HN -0.096 nan 8.310 nan 0.000 0.465 40 L N 1.331 122.443 121.223 -0.185 0.000 2.386 40 L HA 0.705 5.045 4.340 0.000 0.000 0.271 40 L C -0.464 176.384 176.870 -0.036 0.000 0.993 40 L CA 0.000 54.863 54.840 0.038 0.000 0.819 40 L CB 2.153 44.359 42.059 0.246 0.000 1.294 40 L HN 0.986 nan 8.230 nan 0.000 0.414 41 T N 5.040 119.581 114.554 -0.021 0.000 2.758 41 T HA 0.622 4.972 4.350 0.000 0.000 0.285 41 T C -0.029 174.664 174.700 -0.012 0.000 0.981 41 T CA -0.122 61.959 62.100 -0.030 0.000 0.965 41 T CB 0.458 69.300 68.868 -0.043 0.000 0.927 41 T HN 0.272 nan 8.240 nan 0.000 0.448 42 I N 4.213 124.784 120.570 0.001 0.000 2.339 42 I HA 0.359 4.530 4.170 0.000 0.000 0.290 42 I C -0.582 175.531 176.117 -0.008 0.000 0.994 42 I CA -0.974 60.331 61.300 0.007 0.000 1.191 42 I CB 1.492 39.518 38.000 0.043 0.000 1.343 42 I HN 0.332 nan 8.210 nan 0.000 0.458 43 L N 8.846 130.045 121.223 -0.040 0.000 2.275 43 L HA 0.518 4.858 4.340 0.000 0.000 0.288 43 L C -0.676 176.176 176.870 -0.030 0.000 1.046 43 L CA -0.183 54.627 54.840 -0.051 0.000 0.805 43 L CB 1.481 43.457 42.059 -0.139 0.000 1.193 43 L HN 0.302 nan 8.230 nan 0.000 0.426 44 V N 6.845 126.753 119.914 -0.010 0.000 2.334 44 V HA 0.531 4.651 4.120 0.000 0.000 0.281 44 V C 0.130 176.213 176.094 -0.019 0.000 1.016 44 V CA -0.351 61.947 62.300 -0.003 0.000 0.832 44 V CB 1.079 32.908 31.823 0.009 0.000 0.999 44 V HN 0.831 nan 8.190 nan 0.000 0.439 45 M N 3.278 122.858 119.600 -0.033 0.000 2.591 45 M HA 0.899 5.379 4.480 0.000 0.000 0.306 45 M C 0.212 176.396 176.300 -0.193 0.000 1.190 45 M CA -0.378 54.889 55.300 -0.055 0.000 0.889 45 M CB 2.781 35.390 32.600 0.015 0.000 1.728 45 M HN 0.814 nan 8.290 nan 0.000 0.458 46 G N 0.954 109.628 108.800 -0.210 0.000 2.349 46 G HA2 0.286 4.246 3.960 0.000 0.000 0.294 46 G HA3 0.286 4.246 3.960 0.000 0.000 0.294 46 G C -1.810 172.982 174.900 -0.180 0.000 1.380 46 G CA -1.002 43.887 45.100 -0.352 0.000 0.811 46 G HN 0.582 nan 8.290 nan 0.000 0.519 47 K N -0.591 119.705 120.400 -0.174 0.000 2.344 47 K HA 0.387 4.707 4.320 0.000 0.000 0.260 47 K C 0.996 177.550 176.600 -0.077 0.000 0.988 47 K CA 0.543 56.779 56.287 -0.086 0.000 0.909 47 K CB 0.334 32.794 32.500 -0.068 0.000 0.968 47 K HN 0.661 nan 8.250 nan 0.000 0.505 48 G N -1.001 107.768 108.800 -0.052 0.000 2.476 48 G HA2 0.397 4.357 3.960 0.000 0.000 0.269 48 G HA3 0.397 4.357 3.960 0.000 0.000 0.269 48 G C 0.599 175.470 174.900 -0.048 0.000 1.195 48 G CA -0.016 45.058 45.100 -0.043 0.000 0.843 48 G HN 0.748 nan 8.290 nan 0.000 0.545 49 G N -1.050 107.726 108.800 -0.042 0.000 2.160 49 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 49 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 49 G C 0.975 175.848 174.900 -0.045 0.000 1.008 49 G CA 1.065 46.141 45.100 -0.041 0.000 0.724 49 G HN 1.971 nan 8.290 nan 0.000 0.514 50 V N -3.205 116.680 119.914 -0.048 0.000 3.650 50 V HA 0.632 4.753 4.120 0.000 0.000 0.271 50 V C 1.764 177.865 176.094 0.011 0.000 1.281 50 V CA 1.308 63.580 62.300 -0.046 0.000 1.120 50 V CB 0.156 31.930 31.823 -0.081 0.000 0.856 50 V HN 2.205 nan 8.190 nan 0.000 0.443 51 G N 0.749 109.553 108.800 0.007 0.000 2.134 51 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 51 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 51 G C 0.594 175.490 174.900 -0.008 0.000 0.993 51 G CA 0.427 45.531 45.100 0.006 0.000 0.669 51 G HN 0.499 nan 8.290 nan 0.000 0.519 52 K N 0.450 120.838 120.400 -0.020 0.000 2.034 52 K HA -0.144 4.177 4.320 0.000 0.000 0.214 52 K C 2.656 179.257 176.600 0.002 0.000 1.051 52 K CA 2.028 58.306 56.287 -0.016 0.000 0.931 52 K CB -0.310 32.169 32.500 -0.034 0.000 0.715 52 K HN 0.354 nan 8.250 nan 0.000 0.446 53 S N 0.506 116.203 115.700 -0.005 0.000 2.368 53 S HA -0.093 4.378 4.470 0.000 0.000 0.224 53 S C 2.127 176.740 174.600 0.021 0.000 1.029 53 S CA 1.260 59.462 58.200 0.003 0.000 0.988 53 S CB -0.125 63.070 63.200 -0.009 0.000 0.838 53 S HN 0.220 nan 8.310 nan 0.000 0.462 54 S N 1.351 117.059 115.700 0.015 0.000 2.356 54 S HA -0.103 4.367 4.470 0.000 0.000 0.223 54 S C 2.158 176.801 174.600 0.072 0.000 1.032 54 S CA 1.547 59.763 58.200 0.026 0.000 1.005 54 S CB -0.700 62.492 63.200 -0.013 0.000 0.867 54 S HN 0.581 nan 8.310 nan 0.000 0.449 55 T N 2.114 116.708 114.554 0.067 0.000 2.684 55 T HA -0.084 4.266 4.350 0.000 0.000 0.267 55 T C 1.937 176.730 174.700 0.155 0.000 1.036 55 T CA 1.351 63.526 62.100 0.124 0.000 1.148 55 T CB -0.516 68.401 68.868 0.083 0.000 0.863 55 T HN 0.172 nan 8.240 nan 0.000 0.436 56 V N 2.503 122.479 119.914 0.104 0.000 2.295 56 V HA -0.196 3.924 4.120 0.000 0.000 0.246 56 V C 2.480 178.651 176.094 0.128 0.000 1.049 56 V CA 1.586 63.948 62.300 0.103 0.000 1.024 56 V CB -0.652 31.205 31.823 0.056 0.000 0.648 56 V HN 0.449 nan 8.190 nan 0.000 0.447 57 N N 0.089 118.855 118.700 0.109 0.000 2.192 57 N HA -0.146 4.594 4.740 0.000 0.000 0.188 57 N C 2.074 177.695 175.510 0.185 0.000 1.013 57 N CA 1.799 54.921 53.050 0.120 0.000 0.863 57 N CB -0.317 38.221 38.487 0.085 0.000 0.990 57 N HN 0.417 nan 8.380 nan 0.000 0.430 58 S N 0.632 116.470 115.700 0.230 0.000 2.357 58 S HA 0.117 4.588 4.470 0.000 0.000 0.221 58 S C 2.090 176.901 174.600 0.351 0.000 1.031 58 S CA 0.337 58.725 58.200 0.313 0.000 0.982 58 S CB 0.057 63.535 63.200 0.463 0.000 0.853 58 S HN 0.235 nan 8.310 nan 0.000 0.458 59 I N 1.547 122.315 120.570 0.331 0.000 2.179 59 I HA -0.149 4.021 4.170 0.000 0.000 0.242 59 I C 1.852 178.311 176.117 0.569 0.000 1.088 59 I CA 0.976 62.492 61.300 0.361 0.000 1.357 59 I CB -0.278 37.895 38.000 0.288 0.000 1.051 59 I HN 0.251 nan 8.210 nan 0.000 0.409 60 I N 0.825 121.664 120.570 0.448 0.000 2.614 60 I HA -0.108 4.062 4.170 0.000 0.000 0.258 60 I C 1.731 178.176 176.117 0.547 0.000 1.189 60 I CA 1.218 62.825 61.300 0.511 0.000 1.462 60 I CB -1.726 36.357 38.000 0.138 0.000 1.092 60 I HN 0.502 nan 8.210 nan 0.000 0.442 61 G N 2.222 111.225 108.800 0.338 0.000 2.221 61 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 61 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 61 G C -0.057 174.876 174.900 0.055 0.000 1.041 61 G CA 0.279 45.441 45.100 0.103 0.000 0.807 61 G HN 0.547 nan 8.290 nan 0.000 0.502 62 E N -1.203 119.061 120.200 0.107 0.000 2.372 62 E HA 0.379 4.730 4.350 0.000 0.000 0.279 62 E C -0.281 176.356 176.600 0.062 0.000 0.946 62 E CA -1.187 55.253 56.400 0.067 0.000 0.769 62 E CB 1.351 31.093 29.700 0.070 0.000 1.230 62 E HN 0.246 nan 8.360 nan 0.000 0.442 63 R N 1.451 121.976 120.500 0.041 0.000 2.357 63 R HA 0.074 4.414 4.340 0.000 0.000 0.330 63 R C 0.847 177.161 176.300 0.024 0.000 1.102 63 R CA 0.060 56.180 56.100 0.033 0.000 0.974 63 R CB 0.046 30.360 30.300 0.023 0.000 1.002 63 R HN 0.431 nan 8.270 nan 0.000 0.463 64 V N 0.259 120.188 119.914 0.024 0.000 3.572 64 V HA 0.143 4.263 4.120 0.000 0.000 0.260 64 V C 0.568 176.663 176.094 0.001 0.000 1.324 64 V CA -0.115 62.191 62.300 0.009 0.000 1.068 64 V CB 0.655 32.479 31.823 0.002 0.000 0.837 64 V HN 0.297 nan 8.190 nan 0.000 0.450 65 V N -1.832 118.086 119.914 0.006 0.000 2.823 65 V HA 0.803 4.924 4.120 0.000 0.000 0.312 65 V C -0.142 175.951 176.094 -0.002 0.000 1.072 65 V CA -0.414 61.884 62.300 -0.004 0.000 0.937 65 V CB 1.448 33.267 31.823 -0.007 0.000 1.013 65 V HN 0.186 nan 8.190 nan 0.000 0.430 66 S N 2.809 118.504 115.700 -0.008 0.000 2.617 66 S HA 0.752 5.223 4.470 0.000 0.000 0.269 66 S C -0.348 174.245 174.600 -0.012 0.000 1.292 66 S CA -0.242 57.953 58.200 -0.007 0.000 1.010 66 S CB 1.128 64.324 63.200 -0.007 0.000 0.944 66 S HN 0.632 nan 8.310 nan 0.000 0.536 67 I N 1.227 121.788 120.570 -0.015 0.000 2.562 67 I HA 0.420 4.590 4.170 0.000 0.000 0.301 67 I C 0.047 176.138 176.117 -0.043 0.000 1.003 67 I CA 0.100 61.381 61.300 -0.031 0.000 1.127 67 I CB 2.088 40.067 38.000 -0.035 0.000 1.304 67 I HN 0.506 nan 8.210 nan 0.000 0.446 68 S N 5.640 121.300 115.700 -0.068 0.000 2.383 68 S HA 0.380 4.850 4.470 0.000 0.000 0.196 68 S C -1.982 172.521 174.600 -0.161 0.000 1.364 68 S CA -0.600 57.553 58.200 -0.077 0.000 1.212 68 S CB 0.718 63.899 63.200 -0.031 0.000 1.171 68 S HN 0.475 nan 8.310 nan 0.000 0.456 69 P HA 0.233 nan 4.420 nan 0.000 0.241 69 P C 0.151 176.970 177.300 -0.802 0.000 1.191 69 P CA 0.507 63.219 63.100 -0.645 0.000 0.771 69 P CB 0.037 31.149 31.700 -0.981 0.000 0.929 70 F N -0.899 119.055 119.950 0.006 0.000 2.883 70 F HA 0.199 4.726 4.527 0.001 0.000 0.351 70 F C 2.093 177.893 175.800 0.000 0.000 0.970 70 F CA -0.128 57.874 58.000 0.004 0.000 1.130 70 F CB -0.189 38.814 39.000 0.004 0.000 1.015 70 F HN -0.135 nan 8.300 nan 0.000 0.585 71 Q N -1.736 118.154 119.800 0.149 0.000 2.342 71 Q HA 0.439 4.779 4.340 0.000 0.000 0.261 71 Q C 0.780 176.820 176.000 0.067 0.000 0.841 71 Q CA 0.885 56.769 55.803 0.135 0.000 0.969 71 Q CB 1.493 30.332 28.738 0.168 0.000 1.136 71 Q HN 0.085 nan 8.270 nan 0.000 0.528 72 S N 1.030 116.751 115.700 0.036 0.000 4.110 72 S HA -0.284 4.186 4.470 0.000 0.000 0.254 72 S C 1.518 176.122 174.600 0.008 0.000 1.844 72 S CA 1.395 59.605 58.200 0.017 0.000 4.198 72 S CB -1.455 61.756 63.200 0.018 0.000 0.234 72 S HN 0.739 nan 8.310 nan 0.000 0.455 73 E N 2.096 122.304 120.200 0.013 0.000 2.047 73 E HA 0.126 4.477 4.350 0.000 0.000 0.191 73 E C 1.187 177.788 176.600 0.002 0.000 0.987 73 E CA 1.058 57.467 56.400 0.015 0.000 0.799 73 E CB -0.595 29.115 29.700 0.017 0.000 0.752 73 E HN 0.662 nan 8.360 nan 0.000 0.449 74 G N 3.262 112.057 108.800 -0.008 0.000 2.396 74 G HA2 0.164 4.125 3.960 0.000 0.000 0.292 74 G HA3 0.164 4.125 3.960 0.000 0.000 0.292 74 G C -1.398 173.485 174.900 -0.029 0.000 1.106 74 G CA -0.912 44.176 45.100 -0.019 0.000 1.055 74 G HN 0.240 nan 8.290 nan 0.000 0.424 75 P HA 0.033 nan 4.420 nan 0.000 0.245 75 P C 0.269 177.540 177.300 -0.048 0.000 1.212 75 P CA 0.213 63.297 63.100 -0.027 0.000 0.774 75 P CB 0.421 32.112 31.700 -0.015 0.000 0.999 76 R N 0.262 120.718 120.500 -0.074 0.000 2.664 76 R HA 0.641 4.981 4.340 0.000 0.000 0.286 76 R C -2.845 173.338 176.300 -0.194 0.000 0.967 76 R CA -2.705 53.319 56.100 -0.126 0.000 0.933 76 R CB -0.461 29.764 30.300 -0.126 0.000 1.146 76 R HN -0.171 nan 8.270 nan 0.000 0.468 77 P HA 0.024 nan 4.420 nan 0.000 0.266 77 P C -0.714 176.320 177.300 -0.443 0.000 1.195 77 P CA -0.249 62.598 63.100 -0.421 0.000 0.768 77 P CB 0.606 31.842 31.700 -0.773 0.000 0.838 78 V N 4.354 124.111 119.914 -0.262 0.000 2.417 78 V HA 0.401 4.521 4.120 0.000 0.000 0.291 78 V C 0.183 176.213 176.094 -0.106 0.000 1.024 78 V CA -0.598 61.596 62.300 -0.176 0.000 0.861 78 V CB 1.466 33.233 31.823 -0.094 0.000 0.985 78 V HN 0.568 nan 8.190 nan 0.000 0.436 79 M N 5.709 125.295 119.600 -0.023 0.000 2.264 79 M HA 0.653 5.134 4.480 0.000 0.000 0.352 79 M C -1.227 175.078 176.300 0.009 0.000 1.173 79 M CA -0.198 55.140 55.300 0.063 0.000 1.075 79 M CB 1.386 34.111 32.600 0.208 0.000 1.621 79 M HN 0.469 nan 8.290 nan 0.000 0.457 80 V N 3.524 123.426 119.914 -0.020 0.000 2.513 80 V HA 0.656 4.776 4.120 0.000 0.000 0.299 80 V C -0.559 175.475 176.094 -0.101 0.000 1.035 80 V CA -0.619 61.646 62.300 -0.059 0.000 0.889 80 V CB 1.837 33.622 31.823 -0.064 0.000 0.988 80 V HN 0.932 nan 8.190 nan 0.000 0.440 81 S N 4.602 120.220 115.700 -0.137 0.000 2.571 81 S HA 0.777 5.247 4.470 0.000 0.000 0.284 81 S C -0.845 173.604 174.600 -0.252 0.000 1.128 81 S CA -0.919 57.171 58.200 -0.182 0.000 0.970 81 S CB 1.864 64.987 63.200 -0.127 0.000 1.039 81 S HN 0.651 nan 8.310 nan 0.000 0.485 82 R N 1.100 121.376 120.500 -0.373 0.000 2.799 82 R HA 0.769 5.110 4.340 0.000 0.000 0.270 82 R C -0.942 175.114 176.300 -0.407 0.000 1.010 82 R CA -0.752 55.061 56.100 -0.478 0.000 0.916 82 R CB 1.847 31.549 30.300 -0.997 0.000 1.228 82 R HN 0.821 nan 8.270 nan 0.000 0.469 83 S N 0.200 115.764 115.700 -0.226 0.000 2.627 83 S HA 0.850 5.320 4.470 0.000 0.000 0.283 83 S C -1.077 173.671 174.600 0.246 0.000 1.127 83 S CA -0.899 57.290 58.200 -0.020 0.000 0.863 83 S CB 3.090 66.274 63.200 -0.025 0.000 1.121 83 S HN 0.536 nan 8.310 nan 0.000 0.479 84 R N 0.218 120.914 120.500 0.326 0.000 2.536 84 R HA 0.619 4.959 4.340 0.000 0.000 0.269 84 R C -0.198 176.246 176.300 0.240 0.000 1.113 84 R CA 0.575 56.871 56.100 0.326 0.000 0.948 84 R CB 1.181 31.750 30.300 0.449 0.000 1.237 84 R HN 2.164 nan 8.270 nan 0.000 0.441 85 A N 2.523 125.436 122.820 0.156 0.000 2.665 85 A HA -0.049 4.271 4.320 0.000 0.000 0.301 85 A C 1.309 178.975 177.584 0.136 0.000 1.509 85 A CA 2.247 54.355 52.037 0.119 0.000 0.789 85 A CB -2.081 16.977 19.000 0.097 0.000 1.024 85 A HN 2.166 nan 8.150 nan 0.000 0.460 86 G N -2.926 105.952 108.800 0.131 0.000 2.241 86 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 86 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 86 G C 0.144 175.140 174.900 0.160 0.000 0.998 86 G CA 0.466 45.636 45.100 0.116 0.000 0.621 86 G HN 1.983 nan 8.290 nan 0.000 0.519 87 F N 3.029 123.011 119.950 0.053 0.000 2.404 87 F HA 0.665 5.192 4.527 0.000 0.000 0.345 87 F C 0.299 176.125 175.800 0.043 0.000 1.110 87 F CA -0.061 57.971 58.000 0.054 0.000 1.130 87 F CB 1.661 40.710 39.000 0.082 0.000 1.129 87 F HN -0.036 nan 8.300 nan 0.000 0.500 88 T N 7.867 121.942 114.554 -0.797 0.000 2.758 88 T HA 0.390 4.740 4.350 0.000 0.000 0.285 88 T C -1.072 173.074 174.700 -0.924 0.000 0.981 88 T CA -0.415 61.302 62.100 -0.638 0.000 0.965 88 T CB 0.866 69.501 68.868 -0.389 0.000 0.927 88 T HN 0.475 nan 8.240 nan 0.000 0.448 89 L N 4.994 125.909 121.223 -0.515 0.000 2.264 89 L HA 0.521 4.861 4.340 0.000 0.000 0.289 89 L C -0.628 176.095 176.870 -0.245 0.000 1.044 89 L CA -0.366 54.307 54.840 -0.278 0.000 0.807 89 L CB 0.363 42.391 42.059 -0.051 0.000 1.192 89 L HN 0.548 nan 8.230 nan 0.000 0.425 90 N N 5.634 124.235 118.700 -0.165 0.000 2.372 90 N HA 0.626 5.366 4.740 0.000 0.000 0.285 90 N C -1.114 174.364 175.510 -0.053 0.000 1.008 90 N CA -0.499 52.484 53.050 -0.111 0.000 0.880 90 N CB 2.291 40.725 38.487 -0.089 0.000 1.239 90 N HN 0.656 nan 8.380 nan 0.000 0.484 91 I N 2.030 122.576 120.570 -0.039 0.000 2.447 91 I HA 0.491 4.661 4.170 0.000 0.000 0.287 91 I C -1.468 174.656 176.117 0.012 0.000 1.023 91 I CA -0.776 60.523 61.300 -0.002 0.000 1.083 91 I CB 0.936 38.945 38.000 0.014 0.000 1.245 91 I HN 0.492 nan 8.210 nan 0.000 0.434 92 I N 7.113 127.700 120.570 0.029 0.000 2.297 92 I HA 0.291 4.462 4.170 0.000 0.000 0.291 92 I C -0.216 175.907 176.117 0.010 0.000 1.033 92 I CA -0.322 61.006 61.300 0.047 0.000 1.253 92 I CB 0.781 38.849 38.000 0.114 0.000 1.396 92 I HN 0.557 nan 8.210 nan 0.000 0.476 93 D N 5.051 125.441 120.400 -0.016 0.000 2.313 93 D HA 0.461 5.101 4.640 0.000 0.000 0.247 93 D C -0.271 175.998 176.300 -0.051 0.000 1.094 93 D CA 0.097 54.081 54.000 -0.027 0.000 0.925 93 D CB 1.204 41.987 40.800 -0.029 0.000 1.188 93 D HN 0.607 nan 8.370 nan 0.000 0.430 94 T N -0.441 114.087 114.554 -0.042 0.000 2.883 94 T HA 0.647 4.997 4.350 0.000 0.000 0.301 94 T C -2.867 171.810 174.700 -0.039 0.000 1.158 94 T CA -1.718 60.356 62.100 -0.044 0.000 1.007 94 T CB 1.750 70.611 68.868 -0.011 0.000 1.186 94 T HN 0.151 nan 8.240 nan 0.000 0.499 95 P HA 0.333 nan 4.420 nan 0.000 0.275 95 P C 0.622 177.911 177.300 -0.019 0.000 1.228 95 P CA 0.025 63.109 63.100 -0.027 0.000 0.786 95 P CB 0.164 31.850 31.700 -0.023 0.000 0.927 96 G N 2.371 111.157 108.800 -0.023 0.000 2.225 96 G HA2 -0.009 3.951 3.960 0.000 0.000 0.245 96 G HA3 -0.009 3.951 3.960 0.000 0.000 0.245 96 G C 1.020 175.917 174.900 -0.006 0.000 1.249 96 G CA -0.346 44.738 45.100 -0.027 0.000 0.919 96 G HN 0.520 nan 8.290 nan 0.000 0.486 97 L N 2.465 123.688 121.223 0.000 0.000 2.395 97 L HA 0.125 4.465 4.340 0.000 0.000 0.218 97 L C 0.915 177.806 176.870 0.035 0.000 1.130 97 L CA 0.356 55.213 54.840 0.028 0.000 0.826 97 L CB -0.178 41.910 42.059 0.048 0.000 0.941 97 L HN 0.403 nan 8.230 nan 0.000 0.451 98 I N 1.632 122.213 120.570 0.017 0.000 2.321 98 I HA 0.130 4.300 4.170 0.000 0.000 0.291 98 I C 0.139 176.255 176.117 -0.003 0.000 0.998 98 I CA 0.022 61.329 61.300 0.012 0.000 1.227 98 I CB 1.380 39.376 38.000 -0.007 0.000 1.368 98 I HN 0.184 nan 8.210 nan 0.000 0.466 99 E N 6.677 126.884 120.200 0.011 0.000 2.224 99 E HA 0.538 4.888 4.350 0.000 0.000 0.265 99 E C 0.274 176.777 176.600 -0.161 0.000 0.878 99 E CA -0.285 56.104 56.400 -0.019 0.000 0.759 99 E CB 2.091 31.795 29.700 0.008 0.000 1.164 99 E HN 0.783 nan 8.360 nan 0.000 0.414 100 G N 3.607 112.282 108.800 -0.209 0.000 2.591 100 G HA2 -0.417 3.543 3.960 0.000 0.000 0.298 100 G HA3 -0.417 3.543 3.960 0.000 0.000 0.298 100 G C 0.828 175.409 174.900 -0.530 0.000 1.195 100 G CA 0.469 45.337 45.100 -0.386 0.000 0.989 100 G HN 0.951 nan 8.290 nan 0.000 0.551 101 G N -0.622 107.585 108.800 -0.989 0.000 2.623 101 G HA2 0.435 4.395 3.960 0.000 0.000 0.214 101 G HA3 0.435 4.395 3.960 0.000 0.000 0.214 101 G C 0.531 175.162 174.900 -0.448 0.000 1.138 101 G CA 1.542 46.251 45.100 -0.653 0.000 0.794 101 G HN 1.081 nan 8.290 nan 0.000 0.535 102 Y N -1.569 118.737 120.300 0.010 0.000 2.602 102 Y HA 0.709 5.260 4.550 0.000 0.000 0.342 102 Y C -0.169 175.739 175.900 0.013 0.000 1.029 102 Y CA -2.597 55.510 58.100 0.011 0.000 1.080 102 Y CB 0.494 38.959 38.460 0.008 0.000 1.284 102 Y HN -0.234 nan 8.280 nan 0.000 0.485 103 I N 2.218 122.906 120.570 0.196 0.000 2.813 103 I HA -0.014 4.156 4.170 0.000 0.000 0.287 103 I C 0.198 176.399 176.117 0.139 0.000 1.196 103 I CA -0.120 61.256 61.300 0.127 0.000 1.421 103 I CB 0.078 38.132 38.000 0.090 0.000 1.365 103 I HN 0.659 nan 8.210 nan 0.000 0.591 104 N N 4.287 123.045 118.700 0.097 0.000 2.589 104 N HA 0.126 4.866 4.740 0.000 0.000 0.232 104 N C -0.046 175.493 175.510 0.048 0.000 1.015 104 N CA -0.388 52.711 53.050 0.081 0.000 0.931 104 N CB 0.467 38.995 38.487 0.069 0.000 1.150 104 N HN 0.419 nan 8.380 nan 0.000 0.512 105 D N 2.803 123.224 120.400 0.034 0.000 2.317 105 D HA -0.086 4.554 4.640 0.000 0.000 0.211 105 D C 1.781 178.087 176.300 0.011 0.000 0.966 105 D CA 0.472 54.482 54.000 0.016 0.000 0.876 105 D CB 0.219 41.021 40.800 0.003 0.000 0.927 105 D HN 0.481 nan 8.370 nan 0.000 0.519 106 M N 0.976 120.584 119.600 0.013 0.000 2.059 106 M HA -0.171 4.309 4.480 0.000 0.000 0.259 106 M C 2.152 178.461 176.300 0.014 0.000 1.072 106 M CA 1.721 57.028 55.300 0.011 0.000 1.117 106 M CB -0.110 32.496 32.600 0.010 0.000 1.320 106 M HN 0.154 nan 8.290 nan 0.000 0.408 107 A N 0.727 123.558 122.820 0.018 0.000 1.859 107 A HA -0.276 4.044 4.320 0.000 0.000 0.218 107 A C 2.008 179.606 177.584 0.024 0.000 1.209 107 A CA 2.160 54.207 52.037 0.017 0.000 0.639 107 A CB -1.427 17.585 19.000 0.020 0.000 0.835 107 A HN 0.597 nan 8.150 nan 0.000 0.450 108 L N 0.510 121.749 121.223 0.027 0.000 2.013 108 L HA -0.224 4.116 4.340 0.000 0.000 0.212 108 L C 1.947 178.831 176.870 0.023 0.000 1.073 108 L CA 2.461 57.318 54.840 0.029 0.000 0.753 108 L CB -0.932 41.136 42.059 0.015 0.000 0.890 108 L HN 0.424 nan 8.230 nan 0.000 0.432 109 N N -0.435 118.273 118.700 0.013 0.000 2.223 109 N HA -0.182 4.558 4.740 0.000 0.000 0.185 109 N C 1.959 177.489 175.510 0.034 0.000 1.016 109 N CA 1.750 54.805 53.050 0.009 0.000 0.863 109 N CB -0.249 38.239 38.487 0.002 0.000 0.983 109 N HN 0.610 nan 8.380 nan 0.000 0.429 110 I N 0.290 120.885 120.570 0.042 0.000 2.406 110 I HA -0.091 4.079 4.170 0.000 0.000 0.249 110 I C 1.868 178.054 176.117 0.115 0.000 1.122 110 I CA 0.654 61.992 61.300 0.063 0.000 1.431 110 I CB 0.035 38.052 38.000 0.030 0.000 1.087 110 I HN -0.086 nan 8.210 nan 0.000 0.424 111 I N 1.360 121.991 120.570 0.101 0.000 2.118 111 I HA -0.352 3.819 4.170 0.000 0.000 0.241 111 I C 2.544 178.802 176.117 0.234 0.000 1.070 111 I CA 1.762 63.163 61.300 0.169 0.000 1.327 111 I CB -0.572 37.518 38.000 0.150 0.000 1.034 111 I HN 0.189 nan 8.210 nan 0.000 0.405 112 K N 0.287 120.781 120.400 0.158 0.000 2.002 112 K HA -0.142 4.178 4.320 0.000 0.000 0.209 112 K C 2.369 179.032 176.600 0.105 0.000 1.048 112 K CA 1.821 58.181 56.287 0.122 0.000 0.930 112 K CB -0.303 32.182 32.500 -0.025 0.000 0.714 112 K HN 0.180 nan 8.250 nan 0.000 0.438 113 S N 0.953 116.704 115.700 0.086 0.000 2.359 113 S HA -0.166 4.304 4.470 0.000 0.000 0.224 113 S C 1.632 176.286 174.600 0.090 0.000 1.035 113 S CA 1.258 59.498 58.200 0.068 0.000 1.018 113 S CB -0.367 62.873 63.200 0.067 0.000 0.876 113 S HN 0.293 nan 8.310 nan 0.000 0.448 114 F N 1.643 121.601 119.950 0.013 0.000 2.333 114 F HA 0.045 4.573 4.527 0.000 0.000 0.300 114 F C 1.474 177.276 175.800 0.003 0.000 1.083 114 F CA 0.980 58.984 58.000 0.007 0.000 1.395 114 F CB -0.141 38.864 39.000 0.009 0.000 1.056 114 F HN 0.117 nan 8.300 nan 0.000 0.529 115 L N -0.029 121.169 121.223 -0.042 0.000 2.592 115 L HA 0.118 4.458 4.340 0.000 0.000 0.227 115 L C 0.396 177.172 176.870 -0.157 0.000 1.127 115 L CA -0.250 54.520 54.840 -0.116 0.000 0.884 115 L CB -0.244 41.844 42.059 0.048 0.000 1.065 115 L HN -0.074 nan 8.230 nan 0.000 0.457 116 L N 1.220 122.355 121.223 -0.147 0.000 2.540 116 L HA -0.074 4.266 4.340 0.000 0.000 0.276 116 L C 0.676 177.428 176.870 -0.197 0.000 1.212 116 L CA 0.358 55.096 54.840 -0.170 0.000 0.893 116 L CB 0.151 42.140 42.059 -0.117 0.000 1.138 116 L HN 0.286 nan 8.230 nan 0.000 0.491 117 D N 0.044 120.274 120.400 -0.283 0.000 2.837 117 D HA -0.175 4.465 4.640 0.000 0.000 0.195 117 D C 0.266 176.608 176.300 0.071 0.000 1.033 117 D CA 1.303 55.245 54.000 -0.098 0.000 1.021 117 D CB -0.472 40.335 40.800 0.012 0.000 1.101 117 D HN 0.566 nan 8.370 nan 0.000 0.431 118 K N 0.492 120.849 120.400 -0.071 0.000 2.107 118 K HA 0.498 4.818 4.320 0.000 0.000 0.251 118 K C 0.245 176.875 176.600 0.050 0.000 1.012 118 K CA 0.020 56.288 56.287 -0.031 0.000 0.920 118 K CB 0.905 33.324 32.500 -0.136 0.000 1.033 118 K HN -0.131 nan 8.250 nan 0.000 0.478 119 T N 1.584 116.181 114.554 0.073 0.000 2.807 119 T HA 0.405 4.755 4.350 0.000 0.000 0.279 119 T C 0.041 174.732 174.700 -0.015 0.000 0.993 119 T CA -0.654 61.499 62.100 0.089 0.000 0.970 119 T CB 0.664 69.603 68.868 0.119 0.000 0.950 119 T HN 0.324 nan 8.240 nan 0.000 0.441 120 I N 3.081 123.615 120.570 -0.060 0.000 2.312 120 I HA 0.224 4.394 4.170 0.000 0.000 0.291 120 I C 0.595 176.673 176.117 -0.065 0.000 1.031 120 I CA -0.365 60.867 61.300 -0.113 0.000 1.293 120 I CB 1.031 38.887 38.000 -0.240 0.000 1.403 120 I HN 0.648 nan 8.210 nan 0.000 0.484 121 D N 4.865 125.241 120.400 -0.039 0.000 2.277 121 D HA 0.120 4.761 4.640 0.000 0.000 0.209 121 D C 0.196 176.492 176.300 -0.008 0.000 0.970 121 D CA 1.149 55.144 54.000 -0.007 0.000 0.874 121 D CB 0.890 41.703 40.800 0.021 0.000 0.982 121 D HN 0.211 nan 8.370 nan 0.000 0.504 122 V N 1.351 121.253 119.914 -0.020 0.000 2.932 122 V HA 0.275 4.395 4.120 0.000 0.000 0.307 122 V C -1.144 174.923 176.094 -0.046 0.000 1.147 122 V CA -1.073 61.219 62.300 -0.014 0.000 0.951 122 V CB 2.927 34.767 31.823 0.028 0.000 1.031 122 V HN -0.101 nan 8.190 nan 0.000 0.426 123 L N 4.797 125.985 121.223 -0.059 0.000 2.280 123 L HA 0.668 5.008 4.340 0.000 0.000 0.287 123 L C -0.847 176.035 176.870 0.020 0.000 1.023 123 L CA -0.341 54.454 54.840 -0.076 0.000 0.819 123 L CB 1.148 43.095 42.059 -0.187 0.000 1.212 123 L HN 0.643 nan 8.230 nan 0.000 0.420 124 L N 6.397 127.647 121.223 0.044 0.000 2.353 124 L HA 0.327 4.668 4.340 0.000 0.000 0.269 124 L C -1.006 175.940 176.870 0.126 0.000 1.085 124 L CA -0.184 54.716 54.840 0.099 0.000 0.938 124 L CB -0.104 42.005 42.059 0.083 0.000 1.312 124 L HN 0.625 nan 8.230 nan 0.000 0.429 125 Y N 3.624 123.966 120.300 0.070 0.000 2.605 125 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 125 Y C -0.307 175.649 175.900 0.093 0.000 1.111 125 Y CA 0.154 58.316 58.100 0.103 0.000 1.422 125 Y CB 0.459 39.041 38.460 0.202 0.000 1.193 125 Y HN 0.275 nan 8.280 nan 0.000 0.526 126 V N 6.782 126.559 119.914 -0.228 0.000 2.513 126 V HA 0.434 4.554 4.120 0.000 0.000 0.299 126 V C -0.376 175.616 176.094 -0.171 0.000 1.035 126 V CA -0.736 61.501 62.300 -0.105 0.000 0.889 126 V CB 1.661 33.442 31.823 -0.070 0.000 0.988 126 V HN 0.781 nan 8.190 nan 0.000 0.440 127 D N 1.943 122.324 120.400 -0.033 0.000 2.643 127 D HA 0.418 5.058 4.640 0.000 0.000 0.283 127 D C -0.878 175.399 176.300 -0.038 0.000 1.242 127 D CA -0.783 53.198 54.000 -0.032 0.000 0.863 127 D CB 2.754 43.593 40.800 0.066 0.000 1.382 127 D HN 0.382 nan 8.370 nan 0.000 0.444 128 R N 0.775 121.215 120.500 -0.100 0.000 2.457 128 R HA 0.274 4.614 4.340 0.000 0.000 0.284 128 R C 1.021 177.228 176.300 -0.155 0.000 1.024 128 R CA -0.474 55.516 56.100 -0.185 0.000 1.025 128 R CB 1.261 31.350 30.300 -0.352 0.000 1.063 128 R HN 0.262 nan 8.270 nan 0.000 0.493 129 L N 1.977 123.098 121.223 -0.171 0.000 2.102 129 L HA -0.016 4.324 4.340 0.000 0.000 0.202 129 L C 0.484 177.231 176.870 -0.205 0.000 1.076 129 L CA 1.657 56.444 54.840 -0.087 0.000 0.761 129 L CB -0.090 41.943 42.059 -0.044 0.000 0.921 129 L HN 0.666 nan 8.230 nan 0.000 0.444 130 D N 0.662 120.708 120.400 -0.591 0.000 2.994 130 D HA 0.331 4.971 4.640 0.000 0.000 0.240 130 D C -0.004 175.839 176.300 -0.763 0.000 1.195 130 D CA 0.207 53.643 54.000 -0.941 0.000 0.957 130 D CB -0.305 39.715 40.800 -1.299 0.000 1.105 130 D HN 0.308 nan 8.370 nan 0.000 0.477 131 A N 0.457 122.945 122.820 -0.553 0.000 2.374 131 A HA 0.531 4.851 4.320 0.000 0.000 0.317 131 A C -0.779 176.548 177.584 -0.428 0.000 1.094 131 A CA -0.853 50.863 52.037 -0.534 0.000 0.765 131 A CB 0.962 19.797 19.000 -0.275 0.000 1.268 131 A HN 0.211 nan 8.150 nan 0.000 0.438 132 Y N 0.180 120.499 120.300 0.033 0.000 2.467 132 Y HA 0.444 4.995 4.550 0.000 0.000 0.250 132 Y C 0.751 176.648 175.900 -0.004 0.000 1.155 132 Y CA -0.077 58.055 58.100 0.053 0.000 1.249 132 Y CB 0.458 38.971 38.460 0.088 0.000 1.146 132 Y HN 0.571 nan 8.280 nan 0.000 0.524 133 R N -0.426 120.113 120.500 0.066 0.000 2.707 133 R HA 0.767 5.107 4.340 0.000 0.000 0.272 133 R C -2.044 174.253 176.300 -0.006 0.000 1.011 133 R CA -0.999 55.124 56.100 0.039 0.000 0.893 133 R CB 2.053 32.386 30.300 0.054 0.000 1.233 133 R HN -0.185 nan 8.270 nan 0.000 0.464 134 V N 3.730 123.637 119.914 -0.011 0.000 2.711 134 V HA 0.466 4.586 4.120 0.000 0.000 0.304 134 V C -1.191 174.893 176.094 -0.016 0.000 1.097 134 V CA -0.540 61.748 62.300 -0.020 0.000 0.906 134 V CB 1.972 33.774 31.823 -0.035 0.000 1.015 134 V HN 0.983 nan 8.190 nan 0.000 0.427 135 D N 2.809 123.203 120.400 -0.011 0.000 2.867 135 D HA 0.242 4.883 4.640 0.000 0.000 0.308 135 D C 0.500 176.797 176.300 -0.005 0.000 1.202 135 D CA -0.650 53.345 54.000 -0.009 0.000 1.035 135 D CB 0.997 41.793 40.800 -0.007 0.000 1.427 135 D HN 0.183 nan 8.370 nan 0.000 0.570 136 N N -1.193 117.505 118.700 -0.002 0.000 2.396 136 N HA 0.047 4.787 4.740 0.000 0.000 0.180 136 N C 1.692 177.212 175.510 0.015 0.000 1.028 136 N CA 0.539 53.591 53.050 0.004 0.000 0.893 136 N CB -0.079 38.411 38.487 0.006 0.000 0.967 136 N HN 0.310 nan 8.380 nan 0.000 0.440 137 L N 0.190 121.420 121.223 0.011 0.000 2.083 137 L HA -0.185 4.156 4.340 0.000 0.000 0.209 137 L C 1.450 178.347 176.870 0.044 0.000 1.083 137 L CA 1.106 55.956 54.840 0.017 0.000 0.752 137 L CB -0.435 41.620 42.059 -0.006 0.000 0.899 137 L HN 0.313 nan 8.230 nan 0.000 0.433 138 D N 0.069 120.497 120.400 0.046 0.000 2.117 138 D HA -0.197 4.443 4.640 0.000 0.000 0.198 138 D C 2.091 178.445 176.300 0.091 0.000 0.982 138 D CA 1.136 55.190 54.000 0.090 0.000 0.828 138 D CB 0.043 40.883 40.800 0.066 0.000 0.967 138 D HN 0.280 nan 8.370 nan 0.000 0.464 139 K N 1.065 121.487 120.400 0.037 0.000 2.057 139 K HA -0.089 4.232 4.320 0.000 0.000 0.207 139 K C 2.405 179.033 176.600 0.047 0.000 1.049 139 K CA 0.522 56.818 56.287 0.014 0.000 0.931 139 K CB -0.123 32.372 32.500 -0.008 0.000 0.714 139 K HN 0.060 nan 8.250 nan 0.000 0.440 140 L N 0.908 122.164 121.223 0.056 0.000 2.081 140 L HA -0.222 4.119 4.340 0.000 0.000 0.212 140 L C 2.362 179.298 176.870 0.110 0.000 1.080 140 L CA 1.222 56.106 54.840 0.072 0.000 0.754 140 L CB -0.457 41.641 42.059 0.066 0.000 0.893 140 L HN 0.117 nan 8.230 nan 0.000 0.433 141 V N -0.219 119.781 119.914 0.145 0.000 2.307 141 V HA -0.237 3.883 4.120 0.000 0.000 0.245 141 V C 2.750 179.027 176.094 0.306 0.000 1.045 141 V CA 1.658 64.090 62.300 0.219 0.000 1.024 141 V CB -0.943 31.042 31.823 0.271 0.000 0.651 141 V HN 0.472 nan 8.190 nan 0.000 0.449 142 A N 0.187 123.171 122.820 0.274 0.000 1.908 142 A HA -0.288 4.032 4.320 0.000 0.000 0.218 142 A C 2.357 180.118 177.584 0.295 0.000 1.181 142 A CA 2.358 54.574 52.037 0.297 0.000 0.627 142 A CB -0.491 18.496 19.000 -0.022 0.000 0.818 142 A HN 0.567 nan 8.150 nan 0.000 0.445 143 K N -0.372 120.127 120.400 0.165 0.000 2.057 143 K HA -0.005 4.315 4.320 0.000 0.000 0.206 143 K C 2.132 178.815 176.600 0.138 0.000 1.050 143 K CA 1.174 57.538 56.287 0.129 0.000 0.935 143 K CB -0.362 32.181 32.500 0.071 0.000 0.715 143 K HN 0.316 nan 8.250 nan 0.000 0.439 144 A N 1.567 124.466 122.820 0.132 0.000 1.940 144 A HA -0.126 4.195 4.320 0.000 0.000 0.219 144 A C 2.068 179.705 177.584 0.089 0.000 1.176 144 A CA 1.472 53.562 52.037 0.088 0.000 0.631 144 A CB -0.581 18.471 19.000 0.086 0.000 0.814 144 A HN 0.373 nan 8.150 nan 0.000 0.446 145 I N -0.356 120.337 120.570 0.205 0.000 2.252 145 I HA -0.201 3.969 4.170 0.000 0.000 0.245 145 I C 2.551 178.779 176.117 0.185 0.000 1.102 145 I CA 1.781 63.217 61.300 0.225 0.000 1.385 145 I CB -1.117 37.049 38.000 0.277 0.000 1.064 145 I HN 0.292 nan 8.210 nan 0.000 0.414 146 T N 0.206 114.936 114.554 0.294 0.000 2.674 146 T HA -0.182 4.168 4.350 0.000 0.000 0.265 146 T C 1.512 176.275 174.700 0.106 0.000 1.039 146 T CA 1.602 63.871 62.100 0.280 0.000 1.150 146 T CB -0.454 68.619 68.868 0.341 0.000 0.864 146 T HN 0.254 nan 8.240 nan 0.000 0.427 147 D N 1.207 121.640 120.400 0.056 0.000 2.149 147 D HA -0.084 4.556 4.640 0.000 0.000 0.194 147 D C 2.423 178.645 176.300 -0.131 0.000 1.001 147 D CA 1.298 55.286 54.000 -0.021 0.000 0.849 147 D CB -0.436 40.351 40.800 -0.021 0.000 0.939 147 D HN 0.304 nan 8.370 nan 0.000 0.449 148 S N -1.028 114.509 115.700 -0.272 0.000 2.395 148 S HA -0.007 4.463 4.470 0.000 0.000 0.225 148 S C 1.219 175.331 174.600 -0.812 0.000 1.027 148 S CA 0.601 58.404 58.200 -0.663 0.000 0.965 148 S CB 0.055 62.645 63.200 -1.015 0.000 0.812 148 S HN 0.219 nan 8.310 nan 0.000 0.482 149 F N 0.212 120.150 119.950 -0.020 0.000 2.831 149 F HA 0.476 5.003 4.527 0.000 0.000 0.334 149 F C 1.094 176.878 175.800 -0.028 0.000 1.071 149 F CA 0.181 58.154 58.000 -0.046 0.000 1.172 149 F CB 0.359 39.304 39.000 -0.091 0.000 1.054 149 F HN 0.239 nan 8.300 nan 0.000 0.572 150 G N 0.772 109.650 108.800 0.130 0.000 2.515 150 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 150 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 150 G C 0.243 175.239 174.900 0.160 0.000 1.274 150 G CA -0.821 44.349 45.100 0.117 0.000 0.874 150 G HN 0.023 nan 8.290 nan 0.000 0.631 151 K N 0.179 120.687 120.400 0.180 0.000 2.442 151 K HA -0.025 4.295 4.320 0.000 0.000 0.198 151 K C 2.502 179.251 176.600 0.248 0.000 1.042 151 K CA 1.117 57.570 56.287 0.276 0.000 0.958 151 K CB -0.053 32.557 32.500 0.184 0.000 0.766 151 K HN 0.693 nan 8.250 nan 0.000 0.474 152 G N 1.696 110.580 108.800 0.141 0.000 2.448 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 152 G C 1.428 176.355 174.900 0.046 0.000 1.135 152 G CA -0.001 45.158 45.100 0.097 0.000 0.784 152 G HN 0.228 nan 8.290 nan 0.000 0.543 153 I N -0.670 119.877 120.570 -0.039 0.000 2.335 153 I HA -0.171 4.000 4.170 0.000 0.000 0.251 153 I C 2.201 178.183 176.117 -0.225 0.000 1.129 153 I CA 1.082 62.261 61.300 -0.203 0.000 1.402 153 I CB 0.006 37.792 38.000 -0.356 0.000 1.069 153 I HN 0.380 nan 8.210 nan 0.000 0.424 154 W N 0.651 121.976 121.300 0.042 0.000 2.595 154 W HA -0.089 4.571 4.660 0.000 0.000 0.257 154 W C 2.028 178.558 176.519 0.018 0.000 1.267 154 W CA 0.075 57.433 57.345 0.022 0.000 1.300 154 W CB -0.503 28.961 29.460 0.006 0.000 1.120 154 W HN 0.152 nan 8.180 nan 0.000 0.618 155 N N 0.463 119.275 118.700 0.185 0.000 2.520 155 N HA -0.096 4.644 4.740 0.000 0.000 0.185 155 N C 1.160 176.716 175.510 0.077 0.000 1.068 155 N CA 1.001 54.121 53.050 0.116 0.000 0.911 155 N CB -0.231 38.306 38.487 0.084 0.000 0.961 155 N HN 0.102 nan 8.380 nan 0.000 0.446 156 K N -0.074 120.354 120.400 0.046 0.000 2.414 156 K HA 0.303 4.623 4.320 0.000 0.000 0.204 156 K C -0.001 176.613 176.600 0.024 0.000 1.026 156 K CA -0.282 56.017 56.287 0.020 0.000 1.108 156 K CB 0.677 33.165 32.500 -0.021 0.000 0.855 156 K HN 0.001 nan 8.250 nan 0.000 0.517 157 A N 1.503 124.368 122.820 0.075 0.000 2.440 157 A HA 0.482 4.802 4.320 0.000 0.000 0.251 157 A C -0.076 177.600 177.584 0.153 0.000 1.089 157 A CA -0.104 52.010 52.037 0.130 0.000 0.779 157 A CB -0.010 19.210 19.000 0.367 0.000 1.022 157 A HN 0.238 nan 8.150 nan 0.000 0.492 158 I N 2.597 123.259 120.570 0.154 0.000 2.436 158 I HA 0.271 4.441 4.170 0.000 0.000 0.289 158 I C -0.506 175.744 176.117 0.222 0.000 1.010 158 I CA -0.724 60.677 61.300 0.169 0.000 1.098 158 I CB 2.063 40.148 38.000 0.142 0.000 1.266 158 I HN 0.315 nan 8.210 nan 0.000 0.434 159 V N 5.481 125.528 119.914 0.223 0.000 2.498 159 V HA 0.606 4.726 4.120 0.000 0.000 0.279 159 V C 0.350 176.584 176.094 0.233 0.000 1.048 159 V CA -0.299 62.160 62.300 0.264 0.000 0.967 159 V CB 1.350 33.291 31.823 0.196 0.000 0.988 159 V HN 0.824 nan 8.190 nan 0.000 0.473 160 A N 6.825 129.778 122.820 0.222 0.000 2.363 160 A HA 0.722 5.043 4.320 0.000 0.000 0.296 160 A C -0.782 176.872 177.584 0.116 0.000 1.237 160 A CA -0.521 51.613 52.037 0.161 0.000 0.773 160 A CB 0.491 19.569 19.000 0.131 0.000 1.153 160 A HN 0.771 nan 8.150 nan 0.000 0.473 161 L N 3.120 124.415 121.223 0.120 0.000 2.276 161 L HA 0.464 4.804 4.340 0.000 0.000 0.286 161 L C 1.136 178.008 176.870 0.005 0.000 1.061 161 L CA -0.479 54.409 54.840 0.080 0.000 0.807 161 L CB 1.359 43.504 42.059 0.143 0.000 1.177 161 L HN 0.864 nan 8.230 nan 0.000 0.429 162 T N -1.789 112.766 114.554 0.002 0.000 2.888 162 T HA 0.254 4.604 4.350 0.000 0.000 0.283 162 T C 0.401 175.176 174.700 0.126 0.000 1.013 162 T CA -0.468 61.638 62.100 0.010 0.000 0.938 162 T CB 0.447 69.355 68.868 0.067 0.000 1.298 162 T HN 0.717 nan 8.240 nan 0.000 0.580 163 H N -1.374 117.598 119.070 -0.165 0.000 2.594 163 H HA -0.134 4.422 4.556 0.000 0.000 0.316 163 H C 1.382 176.664 175.328 -0.076 0.000 1.107 163 H CA 0.385 56.357 56.048 -0.126 0.000 1.133 163 H CB -2.045 27.632 29.762 -0.141 0.000 1.459 163 H HN 0.876 nan 8.280 nan 0.000 0.411 164 A N 0.087 122.910 122.820 0.005 0.000 2.024 164 A HA -0.217 4.103 4.320 0.000 0.000 0.220 164 A C 1.615 179.332 177.584 0.220 0.000 1.164 164 A CA 1.381 53.470 52.037 0.088 0.000 0.643 164 A CB -0.112 18.855 19.000 -0.055 0.000 0.806 164 A HN 0.605 nan 8.150 nan 0.000 0.451 165 Q N -0.754 119.120 119.800 0.123 0.000 2.513 165 Q HA 0.381 4.722 4.340 0.000 0.000 0.227 165 Q C -1.388 174.766 176.000 0.256 0.000 1.257 165 Q CA -0.192 55.694 55.803 0.139 0.000 0.915 165 Q CB -0.414 28.356 28.738 0.053 0.000 1.507 165 Q HN 0.382 nan 8.270 nan 0.000 0.543 166 F N 1.324 121.361 119.950 0.145 0.000 2.573 166 F HA 0.374 4.901 4.527 0.000 0.000 0.316 166 F C -1.206 174.657 175.800 0.105 0.000 1.148 166 F CA -0.839 57.206 58.000 0.075 0.000 0.940 166 F CB 2.029 41.026 39.000 -0.004 0.000 1.214 166 F HN 0.119 nan 8.300 nan 0.000 0.448 167 S N 7.647 123.067 115.700 -0.466 0.000 2.404 167 S HA 0.498 4.968 4.470 0.000 0.000 0.309 167 S C -2.469 171.543 174.600 -0.979 0.000 1.076 167 S CA -1.338 56.570 58.200 -0.487 0.000 1.095 167 S CB 0.169 63.221 63.200 -0.246 0.000 0.972 167 S HN 0.377 nan 8.310 nan 0.000 0.484 168 P HA 0.203 nan 4.420 nan 0.000 0.267 168 P C -2.436 174.607 177.300 -0.429 0.000 1.200 168 P CA -1.069 61.458 63.100 -0.954 0.000 0.772 168 P CB -0.198 31.186 31.700 -0.527 0.000 0.855 169 P HA 0.012 nan 4.420 nan 0.000 0.274 169 P C 0.063 177.329 177.300 -0.057 0.000 1.237 169 P CA 0.193 63.221 63.100 -0.119 0.000 0.793 169 P CB 0.383 32.043 31.700 -0.066 0.000 0.977 170 D N 0.110 120.482 120.400 -0.047 0.000 2.945 170 D HA -0.184 4.456 4.640 0.000 0.000 0.225 170 D C 1.009 177.301 176.300 -0.014 0.000 1.158 170 D CA 1.737 55.723 54.000 -0.023 0.000 0.805 170 D CB -1.463 39.331 40.800 -0.010 0.000 1.098 170 D HN 0.878 nan 8.370 nan 0.000 0.426 171 G N -0.428 108.354 108.800 -0.029 0.000 2.168 171 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 171 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 171 G C 0.318 175.222 174.900 0.007 0.000 0.977 171 G CA 0.496 45.586 45.100 -0.017 0.000 0.659 171 G HN 0.520 nan 8.290 nan 0.000 0.533 172 L N 2.068 123.304 121.223 0.023 0.000 2.462 172 L HA 0.518 4.858 4.340 0.000 0.000 0.272 172 L C -1.541 175.378 176.870 0.082 0.000 1.166 172 L CA -1.282 53.601 54.840 0.072 0.000 0.880 172 L CB 0.390 42.531 42.059 0.135 0.000 1.142 172 L HN -0.021 nan 8.230 nan 0.000 0.473 173 P HA 0.024 nan 4.420 nan 0.000 0.275 173 P C -0.137 177.281 177.300 0.196 0.000 1.228 173 P CA -0.061 63.112 63.100 0.121 0.000 0.786 173 P CB 0.333 32.097 31.700 0.106 0.000 0.927 174 Y N 3.210 123.555 120.300 0.075 0.000 2.139 174 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 174 Y C 1.924 177.968 175.900 0.241 0.000 1.179 174 Y CA 2.539 60.713 58.100 0.123 0.000 1.161 174 Y CB -0.386 38.101 38.460 0.046 0.000 0.970 174 Y HN 0.458 nan 8.280 nan 0.000 0.511 175 D N -0.849 119.775 120.400 0.373 0.000 2.183 175 D HA -0.203 4.437 4.640 0.000 0.000 0.203 175 D C 1.836 178.291 176.300 0.258 0.000 0.969 175 D CA 1.361 55.568 54.000 0.346 0.000 0.842 175 D CB -0.594 40.369 40.800 0.271 0.000 0.957 175 D HN 0.589 nan 8.370 nan 0.000 0.484 176 E N -0.228 120.091 120.200 0.200 0.000 2.072 176 E HA -0.142 4.208 4.350 0.000 0.000 0.191 176 E C 1.935 178.612 176.600 0.129 0.000 0.985 176 E CA 0.403 56.884 56.400 0.135 0.000 0.801 176 E CB -0.215 29.554 29.700 0.116 0.000 0.750 176 E HN 0.228 nan 8.360 nan 0.000 0.452 177 F N 0.313 120.295 119.950 0.052 0.000 2.126 177 F HA -0.219 4.308 4.527 0.000 0.000 0.299 177 F C 1.902 177.735 175.800 0.055 0.000 1.096 177 F CA 1.409 59.441 58.000 0.053 0.000 1.255 177 F CB -0.251 38.787 39.000 0.062 0.000 0.997 177 F HN 0.121 nan 8.300 nan 0.000 0.479 178 F N -0.108 119.878 119.950 0.060 0.000 2.146 178 F HA -0.073 4.454 4.527 0.000 0.000 0.298 178 F C 2.542 178.303 175.800 -0.064 0.000 1.096 178 F CA 1.668 59.661 58.000 -0.012 0.000 1.275 178 F CB -1.203 37.788 39.000 -0.015 0.000 1.008 178 F HN -0.021 nan 8.300 nan 0.000 0.480 179 S N 0.304 115.896 115.700 -0.179 0.000 2.355 179 S HA -0.143 4.327 4.470 0.000 0.000 0.222 179 S C 2.101 176.533 174.600 -0.280 0.000 1.031 179 S CA 1.289 59.311 58.200 -0.297 0.000 0.993 179 S CB -0.240 62.894 63.200 -0.110 0.000 0.859 179 S HN 0.404 nan 8.310 nan 0.000 0.453 180 K N 0.759 121.018 120.400 -0.235 0.000 2.002 180 K HA -0.106 4.215 4.320 0.000 0.000 0.209 180 K C 2.350 178.767 176.600 -0.305 0.000 1.048 180 K CA 1.245 57.387 56.287 -0.242 0.000 0.930 180 K CB -0.403 31.970 32.500 -0.213 0.000 0.714 180 K HN 0.154 nan 8.250 nan 0.000 0.438 181 R N 1.785 122.026 120.500 -0.432 0.000 2.113 181 R HA -0.149 4.191 4.340 0.000 0.000 0.244 181 R C 2.262 178.409 176.300 -0.254 0.000 1.142 181 R CA 2.300 58.185 56.100 -0.358 0.000 0.953 181 R CB -0.685 29.398 30.300 -0.361 0.000 0.860 181 R HN 0.104 nan 8.270 nan 0.000 0.438 182 S N 0.235 115.736 115.700 -0.331 0.000 2.348 182 S HA -0.219 4.251 4.470 0.000 0.000 0.221 182 S C 1.743 176.206 174.600 -0.228 0.000 1.033 182 S CA 1.487 59.497 58.200 -0.316 0.000 1.010 182 S CB -0.488 62.384 63.200 -0.548 0.000 0.891 182 S HN 0.627 nan 8.310 nan 0.000 0.442 183 E N 1.721 121.784 120.200 -0.228 0.000 2.049 183 E HA -0.213 4.138 4.350 0.000 0.000 0.198 183 E C 2.104 178.617 176.600 -0.146 0.000 1.007 183 E CA 1.285 57.584 56.400 -0.167 0.000 0.809 183 E CB -0.412 29.198 29.700 -0.149 0.000 0.749 183 E HN 0.441 nan 8.360 nan 0.000 0.450 184 A N 0.717 123.448 122.820 -0.149 0.000 1.978 184 A HA -0.157 4.163 4.320 0.000 0.000 0.220 184 A C 2.151 179.666 177.584 -0.115 0.000 1.170 184 A CA 1.545 53.508 52.037 -0.123 0.000 0.636 184 A CB -0.536 18.389 19.000 -0.124 0.000 0.810 184 A HN 0.427 nan 8.150 nan 0.000 0.448 185 L N -1.100 120.049 121.223 -0.122 0.000 2.202 185 L HA 0.193 4.533 4.340 0.000 0.000 0.205 185 L C 2.114 178.893 176.870 -0.152 0.000 1.083 185 L CA 1.001 55.778 54.840 -0.106 0.000 0.790 185 L CB -0.195 41.825 42.059 -0.064 0.000 0.942 185 L HN 0.329 nan 8.230 nan 0.000 0.452 186 L N -0.789 120.339 121.223 -0.159 0.000 2.093 186 L HA -0.205 4.135 4.340 0.000 0.000 0.208 186 L C 2.531 179.283 176.870 -0.196 0.000 1.085 186 L CA 1.235 55.962 54.840 -0.189 0.000 0.755 186 L CB -0.407 41.561 42.059 -0.152 0.000 0.904 186 L HN 0.439 nan 8.230 nan 0.000 0.435 187 Q N -0.329 119.377 119.800 -0.156 0.000 2.014 187 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 187 Q C 2.233 178.140 176.000 -0.155 0.000 0.993 187 Q CA 2.287 58.007 55.803 -0.139 0.000 0.850 187 Q CB -0.048 28.624 28.738 -0.110 0.000 0.916 187 Q HN 0.286 nan 8.270 nan 0.000 0.417 188 V N -0.606 119.220 119.914 -0.146 0.000 2.591 188 V HA -0.168 3.952 4.120 0.000 0.000 0.249 188 V C 2.114 178.097 176.094 -0.186 0.000 1.053 188 V CA 0.965 63.185 62.300 -0.132 0.000 1.068 188 V CB -0.020 31.749 31.823 -0.090 0.000 0.689 188 V HN 0.239 nan 8.190 nan 0.000 0.462 189 V N -0.003 119.746 119.914 -0.275 0.000 2.287 189 V HA -0.273 3.848 4.120 0.000 0.000 0.248 189 V C 2.620 178.407 176.094 -0.511 0.000 1.053 189 V CA 2.133 64.159 62.300 -0.456 0.000 1.027 189 V CB -0.663 30.755 31.823 -0.675 0.000 0.646 189 V HN 0.477 nan 8.190 nan 0.000 0.447 190 R N -0.687 119.563 120.500 -0.416 0.000 2.092 190 R HA -0.128 4.212 4.340 0.000 0.000 0.231 190 R C 2.648 178.793 176.300 -0.258 0.000 1.119 190 R CA 1.519 57.396 56.100 -0.371 0.000 0.970 190 R CB -0.480 29.663 30.300 -0.261 0.000 0.864 190 R HN 0.483 nan 8.270 nan 0.000 0.440 191 S N -0.191 115.392 115.700 -0.195 0.000 2.344 191 S HA -0.109 4.361 4.470 0.000 0.000 0.217 191 S C 2.081 176.613 174.600 -0.113 0.000 1.033 191 S CA 1.592 59.715 58.200 -0.128 0.000 1.017 191 S CB -0.492 62.649 63.200 -0.099 0.000 0.941 191 S HN 0.524 nan 8.310 nan 0.000 0.430 192 G N 0.624 109.356 108.800 -0.113 0.000 2.442 192 G HA2 -0.072 3.889 3.960 0.000 0.000 0.219 192 G HA3 -0.072 3.889 3.960 0.000 0.000 0.219 192 G C 1.537 176.398 174.900 -0.065 0.000 1.141 192 G CA 0.985 46.046 45.100 -0.065 0.000 0.763 192 G HN 0.698 nan 8.290 nan 0.000 0.554 193 A N -0.395 122.316 122.820 -0.181 0.000 2.119 193 A HA 0.352 4.672 4.320 0.000 0.000 0.217 193 A C 1.736 179.261 177.584 -0.098 0.000 1.153 193 A CA 1.374 53.295 52.037 -0.194 0.000 0.692 193 A CB -0.265 18.280 19.000 -0.759 0.000 0.799 193 A HN 0.727 nan 8.150 nan 0.000 0.458 194 S N -1.669 113.970 115.700 -0.101 0.000 3.682 194 S HA -0.149 4.321 4.470 0.000 0.000 0.354 194 S C 0.647 175.209 174.600 -0.062 0.000 1.034 194 S CA 0.877 59.041 58.200 -0.059 0.000 1.084 194 S CB -1.830 61.361 63.200 -0.014 0.000 0.903 194 S HN 0.536 nan 8.310 nan 0.000 0.470 195 L N -0.893 120.260 121.223 -0.116 0.000 2.575 195 L HA 0.503 4.843 4.340 0.000 0.000 0.188 195 L C 0.901 177.724 176.870 -0.079 0.000 1.290 195 L CA -0.110 54.673 54.840 -0.096 0.000 2.165 195 L CB 0.068 42.034 42.059 -0.155 0.000 1.984 195 L HN 0.128 nan 8.230 nan 0.000 1.006 203 D N 2.541 122.976 120.400 0.058 0.000 2.120 203 D HA -0.053 4.587 4.640 0.000 0.000 0.191 203 D C 0.642 176.967 176.300 0.041 0.000 0.994 203 D CA 1.076 55.109 54.000 0.056 0.000 0.838 203 D CB -0.185 40.660 40.800 0.074 0.000 0.976 203 D HN 0.374 nan 8.370 nan 0.000 0.447 204 I N 2.897 123.490 120.570 0.039 0.000 2.352 204 I HA 0.146 4.316 4.170 0.000 0.000 0.290 204 I C -2.261 173.902 176.117 0.076 0.000 1.036 204 I CA -1.893 59.451 61.300 0.074 0.000 1.336 204 I CB 1.305 39.350 38.000 0.074 0.000 1.407 204 I HN -0.231 nan 8.210 nan 0.000 0.497 205 P HA 0.165 nan 4.420 nan 0.000 0.275 205 P C -0.949 176.440 177.300 0.149 0.000 1.228 205 P CA -0.238 62.934 63.100 0.119 0.000 0.786 205 P CB 0.860 32.631 31.700 0.119 0.000 0.927 206 V N 3.236 123.260 119.914 0.184 0.000 2.448 206 V HA 0.511 4.631 4.120 0.000 0.000 0.295 206 V C 0.267 176.587 176.094 0.377 0.000 1.025 206 V CA -0.652 61.796 62.300 0.246 0.000 0.859 206 V CB 1.712 33.637 31.823 0.170 0.000 0.988 206 V HN 0.456 nan 8.190 nan 0.000 0.431 207 V N 3.534 123.647 119.914 0.331 0.000 2.914 207 V HA 0.769 4.889 4.120 0.000 0.000 0.314 207 V C -0.796 175.410 176.094 0.186 0.000 1.084 207 V CA -0.822 61.661 62.300 0.304 0.000 0.963 207 V CB 2.018 34.040 31.823 0.331 0.000 1.025 207 V HN 0.652 nan 8.190 nan 0.000 0.432 208 L N 3.109 124.362 121.223 0.050 0.000 2.334 208 L HA 0.711 5.051 4.340 0.000 0.000 0.270 208 L C -0.561 176.204 176.870 -0.175 0.000 1.018 208 L CA -0.616 54.181 54.840 -0.071 0.000 0.811 208 L CB 1.955 43.898 42.059 -0.195 0.000 1.271 208 L HN 0.596 nan 8.230 nan 0.000 0.443 209 I N 1.186 121.523 120.570 -0.388 0.000 2.656 209 I HA 0.284 4.455 4.170 0.000 0.000 0.292 209 I C -1.227 174.359 176.117 -0.885 0.000 1.144 209 I CA -0.439 60.285 61.300 -0.960 0.000 1.038 209 I CB 2.491 40.103 38.000 -0.647 0.000 1.244 209 I HN 0.461 nan 8.210 nan 0.000 0.420 210 E N 5.085 124.489 120.200 -1.327 0.000 2.279 210 E HA 0.337 4.687 4.350 0.000 0.000 0.252 210 E C -0.516 175.888 176.600 -0.327 0.000 0.894 210 E CA -0.342 55.714 56.400 -0.574 0.000 0.785 210 E CB 0.685 30.209 29.700 -0.293 0.000 1.237 210 E HN 0.405 nan 8.360 nan 0.000 0.418 211 N N 1.947 120.506 118.700 -0.234 0.000 2.467 211 N HA -0.037 4.703 4.740 0.000 0.000 0.184 211 N C 0.059 175.592 175.510 0.039 0.000 1.106 211 N CA 0.128 53.174 53.050 -0.006 0.000 0.892 211 N CB 0.379 38.838 38.487 -0.046 0.000 0.969 211 N HN 0.324 nan 8.380 nan 0.000 0.454 212 S N -0.481 115.208 115.700 -0.019 0.000 2.564 212 S HA 0.265 4.735 4.470 0.000 0.000 0.278 212 S C 1.669 176.298 174.600 0.049 0.000 1.333 212 S CA -0.397 57.797 58.200 -0.010 0.000 1.048 212 S CB 1.060 64.237 63.200 -0.039 0.000 0.900 212 S HN 0.363 nan 8.310 nan 0.000 0.505 213 G N 3.955 112.777 108.800 0.037 0.000 2.505 213 G HA2 -0.262 3.699 3.960 0.000 0.000 0.220 213 G HA3 -0.262 3.699 3.960 0.000 0.000 0.220 213 G C 1.207 176.132 174.900 0.043 0.000 1.145 213 G CA 1.084 46.211 45.100 0.044 0.000 0.761 213 G HN 0.859 nan 8.290 nan 0.000 0.571 214 R N -0.194 120.324 120.500 0.030 0.000 2.423 214 R HA 0.237 4.577 4.340 0.000 0.000 0.248 214 R C 0.509 176.829 176.300 0.033 0.000 1.019 214 R CA -0.388 55.728 56.100 0.026 0.000 1.119 214 R CB -1.233 29.078 30.300 0.017 0.000 1.176 214 R HN 0.204 nan 8.270 nan 0.000 0.526 215 C N 2.173 121.505 119.300 0.054 0.000 2.679 215 C HA 0.114 4.575 4.460 0.000 0.000 0.417 215 C C 0.323 175.346 174.990 0.055 0.000 1.302 215 C CA -0.352 58.709 59.018 0.071 0.000 1.973 215 C CB -0.343 27.485 27.740 0.147 0.000 2.715 215 C HN 0.611 nan 8.230 nan 0.000 0.628 216 N N 3.148 121.873 118.700 0.042 0.000 2.482 216 N HA 0.286 5.026 4.740 0.000 0.000 0.260 216 N C -0.717 174.809 175.510 0.027 0.000 1.236 216 N CA 0.380 53.442 53.050 0.021 0.000 0.938 216 N CB 0.545 39.030 38.487 -0.002 0.000 1.128 216 N HN 0.631 nan 8.380 nan 0.000 0.448 217 K N 0.843 121.248 120.400 0.009 0.000 2.371 217 K HA 0.257 4.577 4.320 0.000 0.000 0.251 217 K C -0.226 176.367 176.600 -0.011 0.000 0.934 217 K CA -0.900 55.387 56.287 0.000 0.000 0.798 217 K CB 1.352 33.852 32.500 -0.001 0.000 1.204 217 K HN 0.581 nan 8.250 nan 0.000 0.427 218 N N 0.264 118.952 118.700 -0.019 0.000 2.285 218 N HA -0.010 4.730 4.740 0.000 0.000 0.262 218 N C 0.039 175.536 175.510 -0.021 0.000 1.299 218 N CA -0.061 52.976 53.050 -0.023 0.000 0.930 218 N CB 0.244 38.714 38.487 -0.028 0.000 1.157 218 N HN 0.398 nan 8.380 nan 0.000 0.532 219 D N -1.502 118.885 120.400 -0.020 0.000 2.350 219 D HA -0.041 4.599 4.640 0.000 0.000 0.216 219 D C 0.395 176.683 176.300 -0.019 0.000 0.968 219 D CA 0.946 54.935 54.000 -0.018 0.000 0.894 219 D CB -0.326 40.465 40.800 -0.016 0.000 0.909 219 D HN 0.483 nan 8.370 nan 0.000 0.520 220 S N 0.016 115.701 115.700 -0.024 0.000 2.577 220 S HA 0.021 4.491 4.470 0.000 0.000 0.219 220 S C 0.166 174.749 174.600 -0.028 0.000 0.962 220 S CA -0.199 57.985 58.200 -0.027 0.000 0.921 220 S CB 0.457 63.637 63.200 -0.033 0.000 0.789 220 S HN 0.082 nan 8.310 nan 0.000 0.497 221 D N 1.621 122.005 120.400 -0.025 0.000 3.068 221 D HA -0.143 4.497 4.640 0.000 0.000 0.218 221 D C -0.497 175.784 176.300 -0.032 0.000 1.145 221 D CA 0.626 54.614 54.000 -0.021 0.000 0.896 221 D CB -1.097 39.694 40.800 -0.014 0.000 1.105 221 D HN 0.533 nan 8.370 nan 0.000 0.423 222 E N 0.735 120.905 120.200 -0.050 0.000 2.331 222 E HA 0.203 4.553 4.350 0.000 0.000 0.272 222 E C 0.233 176.792 176.600 -0.069 0.000 1.036 222 E CA -0.573 55.774 56.400 -0.087 0.000 0.864 222 E CB 0.801 30.435 29.700 -0.110 0.000 1.035 222 E HN 0.162 nan 8.360 nan 0.000 0.408 223 K N 1.752 122.095 120.400 -0.095 0.000 2.472 223 K HA 0.046 4.366 4.320 0.000 0.000 0.280 223 K C -0.041 176.576 176.600 0.028 0.000 1.028 223 K CA -0.005 56.275 56.287 -0.011 0.000 1.045 223 K CB 0.145 32.651 32.500 0.009 0.000 0.902 223 K HN 0.289 nan 8.250 nan 0.000 0.478 224 V N 1.538 121.498 119.914 0.077 0.000 2.715 224 V HA 0.454 4.574 4.120 0.000 0.000 0.310 224 V C 0.061 176.202 176.094 0.077 0.000 1.054 224 V CA -1.291 61.047 62.300 0.063 0.000 0.928 224 V CB 1.192 33.013 31.823 -0.004 0.000 1.007 224 V HN 0.535 nan 8.190 nan 0.000 0.437 225 L N 3.366 124.613 121.223 0.039 0.000 2.472 225 L HA 0.338 4.678 4.340 0.000 0.000 0.260 225 L C -1.314 175.426 176.870 -0.217 0.000 1.209 225 L CA -1.424 53.364 54.840 -0.088 0.000 0.817 225 L CB 0.572 42.560 42.059 -0.118 0.000 1.106 225 L HN 0.435 nan 8.230 nan 0.000 0.479 226 P HA -0.119 nan 4.420 nan 0.000 0.225 226 P C 0.614 177.653 177.300 -0.435 0.000 1.148 226 P CA 0.905 63.726 63.100 -0.465 0.000 0.779 226 P CB -0.099 31.179 31.700 -0.703 0.000 0.780 227 N N -0.890 117.530 118.700 -0.466 0.000 2.461 227 N HA 0.040 4.780 4.740 0.000 0.000 0.188 227 N C 1.304 176.737 175.510 -0.129 0.000 1.134 227 N CA 0.927 53.837 53.050 -0.233 0.000 0.878 227 N CB -1.026 37.384 38.487 -0.128 0.000 0.972 227 N HN 0.185 nan 8.380 nan 0.000 0.456 228 G N -0.500 108.223 108.800 -0.129 0.000 2.195 228 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 228 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 228 G C -0.112 174.754 174.900 -0.057 0.000 0.984 228 G CA 0.159 45.213 45.100 -0.076 0.000 0.633 228 G HN 0.332 nan 8.290 nan 0.000 0.525 229 I N 1.793 122.322 120.570 -0.069 0.000 2.519 229 I HA 0.493 4.663 4.170 0.000 0.000 0.287 229 I C 1.078 177.192 176.117 -0.005 0.000 1.047 229 I CA -0.040 61.228 61.300 -0.053 0.000 1.381 229 I CB 1.496 39.416 38.000 -0.134 0.000 1.417 229 I HN 0.294 nan 8.210 nan 0.000 0.540 230 A N 7.759 130.577 122.820 -0.004 0.000 2.376 230 A HA 0.104 4.424 4.320 0.000 0.000 0.298 230 A C 1.042 178.625 177.584 -0.001 0.000 1.271 230 A CA -0.669 51.348 52.037 -0.034 0.000 0.926 230 A CB -0.163 18.786 19.000 -0.084 0.000 1.141 230 A HN 0.982 nan 8.150 nan 0.000 0.539 231 W N 3.805 125.082 121.300 -0.038 0.000 2.388 231 W HA -0.146 4.514 4.660 0.000 0.000 0.294 231 W C 0.728 177.257 176.519 0.018 0.000 1.212 231 W CA 1.190 58.532 57.345 -0.005 0.000 1.271 231 W CB -0.626 28.821 29.460 -0.022 0.000 1.126 231 W HN 0.571 nan 8.180 nan 0.000 0.535 232 I N 1.858 121.962 120.570 -0.777 0.000 2.179 232 I HA -0.198 3.973 4.170 0.000 0.000 0.242 232 I C -0.425 175.488 176.117 -0.339 0.000 1.088 232 I CA 1.298 62.133 61.300 -0.776 0.000 1.357 232 I CB -2.120 35.219 38.000 -1.101 0.000 1.051 232 I HN -0.147 nan 8.210 nan 0.000 0.409 233 P HA -0.182 nan 4.420 nan 0.000 0.216 233 P C 1.492 178.759 177.300 -0.055 0.000 1.153 233 P CA 1.594 64.594 63.100 -0.167 0.000 0.848 233 P CB -0.097 31.517 31.700 -0.144 0.000 0.787 234 H N -0.422 118.619 119.070 -0.050 0.000 2.319 234 H HA -0.153 4.403 4.556 0.000 0.000 0.299 234 H C 1.827 177.190 175.328 0.059 0.000 1.092 234 H CA 1.614 57.676 56.048 0.023 0.000 1.302 234 H CB -0.926 28.877 29.762 0.069 0.000 1.373 234 H HN -0.107 nan 8.280 nan 0.000 0.497 235 L N -0.054 121.273 121.223 0.173 0.000 1.989 235 L HA -0.146 4.194 4.340 0.000 0.000 0.211 235 L C 2.331 179.222 176.870 0.034 0.000 1.071 235 L CA 1.717 56.649 54.840 0.154 0.000 0.749 235 L CB -0.951 41.281 42.059 0.289 0.000 0.890 235 L HN 0.262 nan 8.230 nan 0.000 0.431 236 V N -0.150 119.763 119.914 -0.001 0.000 2.392 236 V HA -0.348 3.772 4.120 0.000 0.000 0.249 236 V C 2.633 178.703 176.094 -0.040 0.000 1.059 236 V CA 2.088 64.383 62.300 -0.010 0.000 1.051 236 V CB -0.860 30.938 31.823 -0.042 0.000 0.658 236 V HN 0.705 nan 8.190 nan 0.000 0.455 237 Q N -0.080 119.669 119.800 -0.086 0.000 2.119 237 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 237 Q C 2.212 178.143 176.000 -0.115 0.000 0.972 237 Q CA 2.216 57.953 55.803 -0.110 0.000 0.847 237 Q CB -0.163 28.488 28.738 -0.145 0.000 0.903 237 Q HN 0.707 nan 8.270 nan 0.000 0.433 238 T N 1.062 115.526 114.554 -0.150 0.000 2.746 238 T HA -0.112 4.238 4.350 0.000 0.000 0.267 238 T C 1.775 176.467 174.700 -0.013 0.000 1.039 238 T CA 1.259 63.306 62.100 -0.088 0.000 1.142 238 T CB -0.223 68.610 68.868 -0.060 0.000 0.866 238 T HN 0.273 nan 8.240 nan 0.000 0.444 239 I N 1.335 121.911 120.570 0.010 0.000 2.248 239 I HA -0.227 3.943 4.170 0.000 0.000 0.248 239 I C 2.633 178.764 176.117 0.023 0.000 1.107 239 I CA 1.226 62.548 61.300 0.037 0.000 1.373 239 I CB -0.513 37.524 38.000 0.062 0.000 1.055 239 I HN 0.268 nan 8.210 nan 0.000 0.418 240 T N -0.333 114.218 114.554 -0.005 0.000 2.857 240 T HA -0.120 4.231 4.350 0.000 0.000 0.266 240 T C 1.703 176.398 174.700 -0.009 0.000 1.048 240 T CA 1.089 63.179 62.100 -0.016 0.000 1.139 240 T CB -0.116 68.725 68.868 -0.045 0.000 0.874 240 T HN 0.397 nan 8.240 nan 0.000 0.455 241 E N 0.470 120.663 120.200 -0.012 0.000 2.106 241 E HA -0.058 4.292 4.350 0.000 0.000 0.192 241 E C 2.286 178.893 176.600 0.012 0.000 0.984 241 E CA 0.734 57.132 56.400 -0.004 0.000 0.806 241 E CB -0.105 29.589 29.700 -0.009 0.000 0.750 241 E HN 0.217 nan 8.360 nan 0.000 0.458 242 V N 1.293 121.220 119.914 0.021 0.000 2.379 242 V HA -0.226 3.894 4.120 0.000 0.000 0.245 242 V C 2.330 178.443 176.094 0.031 0.000 1.044 242 V CA 1.632 63.952 62.300 0.032 0.000 1.036 242 V CB -0.717 31.131 31.823 0.043 0.000 0.664 242 V HN 0.318 nan 8.190 nan 0.000 0.453 243 A N -0.199 122.641 122.820 0.034 0.000 1.958 243 A HA -0.205 4.116 4.320 0.000 0.000 0.221 243 A C 2.049 179.652 177.584 0.033 0.000 1.178 243 A CA 2.053 54.114 52.037 0.041 0.000 0.642 243 A CB -0.495 18.537 19.000 0.053 0.000 0.816 243 A HN 0.558 nan 8.150 nan 0.000 0.453 244 L N -0.132 121.104 121.223 0.022 0.000 2.640 244 L HA 0.097 4.437 4.340 0.000 0.000 0.230 244 L C 0.750 177.631 176.870 0.018 0.000 1.123 244 L CA -0.244 54.607 54.840 0.017 0.000 0.900 244 L CB -0.467 41.596 42.059 0.008 0.000 1.146 244 L HN 0.513 nan 8.230 nan 0.000 0.484 245 N N -0.054 118.659 118.700 0.021 0.000 2.255 245 N HA -0.082 4.658 4.740 0.000 0.000 0.253 245 N C 0.479 176.003 175.510 0.023 0.000 1.313 245 N CA -0.170 52.894 53.050 0.023 0.000 0.912 245 N CB 0.418 38.922 38.487 0.028 0.000 1.145 245 N HN -0.245 nan 8.380 nan 0.000 0.511 246 K N -0.946 119.468 120.400 0.023 0.000 2.570 246 K HA 0.341 4.661 4.320 0.000 0.000 0.210 246 K C -0.840 175.775 176.600 0.024 0.000 1.048 246 K CA -0.379 55.921 56.287 0.021 0.000 1.167 246 K CB -0.420 32.092 32.500 0.019 0.000 0.892 246 K HN 0.518 nan 8.250 nan 0.000 0.480 247 S N 0.818 116.535 115.700 0.028 0.000 2.654 247 S HA 0.316 4.786 4.470 0.000 0.000 0.283 247 S C -0.530 174.086 174.600 0.027 0.000 1.180 247 S CA -0.834 57.384 58.200 0.031 0.000 1.021 247 S CB 1.086 64.309 63.200 0.038 0.000 1.018 247 S HN 0.148 nan 8.310 nan 0.000 0.532 248 E N 1.651 121.868 120.200 0.028 0.000 2.373 248 E HA 0.230 4.580 4.350 0.000 0.000 0.267 248 E C 0.096 176.712 176.600 0.026 0.000 1.032 248 E CA 0.007 56.423 56.400 0.026 0.000 0.889 248 E CB 0.764 30.483 29.700 0.031 0.000 0.984 248 E HN 0.442 nan 8.360 nan 0.000 0.425 249 S N 1.858 117.572 115.700 0.023 0.000 2.596 249 S HA 0.210 4.680 4.470 0.000 0.000 0.260 249 S C 0.602 175.224 174.600 0.037 0.000 1.336 249 S CA -0.393 57.819 58.200 0.019 0.000 0.993 249 S CB 0.412 63.623 63.200 0.019 0.000 0.923 249 S HN 0.296 nan 8.310 nan 0.000 0.567 250 I N 2.216 122.803 120.570 0.027 0.000 2.339 250 I HA 0.311 4.482 4.170 0.000 0.000 0.290 250 I C -0.466 175.723 176.117 0.120 0.000 0.994 250 I CA -0.339 60.991 61.300 0.050 0.000 1.191 250 I CB 0.676 38.663 38.000 -0.022 0.000 1.343 250 I HN 0.459 nan 8.210 nan 0.000 0.458 251 F N 7.213 127.156 119.950 -0.012 0.000 2.394 251 F HA 0.398 4.925 4.527 0.000 0.000 0.340 251 F C 0.004 175.814 175.800 0.017 0.000 1.105 251 F CA -0.806 57.188 58.000 -0.010 0.000 1.124 251 F CB 1.332 40.328 39.000 -0.007 0.000 1.145 251 F HN 0.115 nan 8.300 nan 0.000 0.505 252 V N 6.243 125.736 119.914 -0.703 0.000 2.247 252 V HA 0.190 4.310 4.120 0.000 0.000 0.262 252 V C -0.099 175.559 176.094 -0.727 0.000 1.096 252 V CA -0.760 61.254 62.300 -0.477 0.000 0.895 252 V CB 0.049 31.764 31.823 -0.181 0.000 1.141 252 V HN 0.619 nan 8.190 nan 0.000 0.478 253 D N 2.350 122.412 120.400 -0.563 0.000 2.398 253 D HA 0.204 4.844 4.640 0.000 0.000 0.247 253 D C 1.187 177.387 176.300 -0.166 0.000 1.227 253 D CA -0.304 53.505 54.000 -0.318 0.000 0.980 253 D CB 1.289 42.021 40.800 -0.113 0.000 1.106 253 D HN 0.253 nan 8.370 nan 0.000 0.493 254 K N 0.244 120.585 120.400 -0.098 0.000 2.097 254 K HA -0.170 4.151 4.320 0.000 0.000 0.206 254 K C 1.582 178.154 176.600 -0.047 0.000 1.049 254 K CA 0.755 57.005 56.287 -0.061 0.000 0.933 254 K CB 0.005 32.482 32.500 -0.037 0.000 0.717 254 K HN 0.225 nan 8.250 nan 0.000 0.442 255 N N 1.140 119.821 118.700 -0.033 0.000 2.104 255 N HA -0.172 4.568 4.740 0.000 0.000 0.190 255 N C 1.629 177.124 175.510 -0.024 0.000 1.024 255 N CA 1.230 54.270 53.050 -0.018 0.000 0.853 255 N CB -0.165 38.324 38.487 0.003 0.000 1.008 255 N HN 0.046 nan 8.380 nan 0.000 0.424 256 L N 0.772 121.976 121.223 -0.032 0.000 2.017 256 L HA -0.068 4.272 4.340 0.000 0.000 0.208 256 L C 2.102 178.935 176.870 -0.062 0.000 1.073 256 L CA 1.218 56.044 54.840 -0.024 0.000 0.745 256 L CB -0.382 41.680 42.059 0.004 0.000 0.894 256 L HN 0.341 nan 8.230 nan 0.000 0.432 257 I N -4.431 116.093 120.570 -0.078 0.000 3.419 257 I HA 0.107 4.277 4.170 0.000 0.000 0.286 257 I C 0.181 176.239 176.117 -0.098 0.000 1.268 257 I CA 0.029 61.258 61.300 -0.119 0.000 1.414 257 I CB -0.309 37.632 38.000 -0.098 0.000 1.074 257 I HN 0.018 nan 8.210 nan 0.000 0.457 258 D N 0.000 120.361 120.400 -0.066 0.000 6.856 258 D HA 0.000 4.640 4.640 0.000 0.000 0.175 258 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 258 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683