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 2wym_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAMW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXKL QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV MQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKMT SADMLRMGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEM DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRGF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.710 121.108 120.400 -0.004 0.000 2.097 3 K HA -0.025 4.295 4.320 0.000 0.000 0.205 3 K C 2.081 178.678 176.600 -0.006 0.000 1.050 3 K CA 1.655 57.941 56.287 -0.002 0.000 0.938 3 K CB -0.567 31.931 32.500 -0.003 0.000 0.718 3 K HN 0.723 nan 8.250 nan 0.000 0.442 4 V N -0.658 119.250 119.914 -0.011 0.000 3.026 4 V HA -0.133 3.987 4.120 0.000 0.000 0.265 4 V C 1.807 177.894 176.094 -0.012 0.000 1.121 4 V CA 1.544 63.834 62.300 -0.016 0.000 1.142 4 V CB -0.293 31.519 31.823 -0.019 0.000 0.730 4 V HN 0.092 nan 8.190 nan 0.000 0.503 5 K N 1.318 121.714 120.400 -0.007 0.000 2.329 5 K HA 0.153 4.473 4.320 0.000 0.000 0.198 5 K C 2.293 178.894 176.600 0.001 0.000 1.085 5 K CA 1.136 57.421 56.287 -0.004 0.000 0.961 5 K CB 0.123 32.621 32.500 -0.004 0.000 0.971 5 K HN 0.674 nan 8.250 nan 0.000 0.502 6 S N 0.295 115.997 115.700 0.003 0.000 2.341 6 S HA 0.077 4.547 4.470 0.000 0.000 0.216 6 S C 0.988 175.597 174.600 0.016 0.000 1.034 6 S CA 0.059 58.263 58.200 0.008 0.000 0.964 6 S CB -0.565 62.639 63.200 0.007 0.000 0.882 6 S HN 0.159 nan 8.310 nan 0.000 0.469 7 I N 3.721 124.303 120.570 0.019 0.000 2.821 7 I HA 0.031 4.201 4.170 0.000 0.000 0.294 7 I C 0.671 176.811 176.117 0.040 0.000 1.210 7 I CA 0.263 61.585 61.300 0.036 0.000 1.430 7 I CB 0.084 38.105 38.000 0.035 0.000 1.356 7 I HN 0.489 nan 8.210 nan 0.000 0.563 8 T N 2.686 117.278 114.554 0.064 0.000 2.940 8 T HA 0.362 4.712 4.350 0.000 0.000 0.288 8 T C 0.875 175.657 174.700 0.136 0.000 1.045 8 T CA -0.966 61.176 62.100 0.071 0.000 1.018 8 T CB 1.917 70.817 68.868 0.052 0.000 1.151 8 T HN 0.592 nan 8.240 nan 0.000 0.529 9 R N 0.228 120.812 120.500 0.140 0.000 2.119 9 R HA -0.187 4.153 4.340 0.000 0.000 0.246 9 R C 1.824 178.282 176.300 0.264 0.000 1.146 9 R CA 2.087 58.337 56.100 0.250 0.000 0.962 9 R CB -0.371 30.035 30.300 0.177 0.000 0.863 9 R HN 0.747 nan 8.270 nan 0.000 0.442 10 E N -0.016 120.265 120.200 0.136 0.000 2.051 10 E HA -0.163 4.187 4.350 0.000 0.000 0.192 10 E C 2.035 178.678 176.600 0.071 0.000 0.991 10 E CA 1.897 58.341 56.400 0.074 0.000 0.799 10 E CB -0.170 29.550 29.700 0.033 0.000 0.748 10 E HN 0.483 nan 8.360 nan 0.000 0.449 11 S N -0.404 115.353 115.700 0.094 0.000 2.383 11 S HA -0.175 4.295 4.470 0.000 0.000 0.227 11 S C 1.954 176.627 174.600 0.121 0.000 1.026 11 S CA 0.876 59.124 58.200 0.080 0.000 0.981 11 S CB -0.752 62.492 63.200 0.073 0.000 0.818 11 S HN 0.527 nan 8.310 nan 0.000 0.472 12 W N 2.333 123.641 121.300 0.012 0.000 2.379 12 W HA 0.131 4.791 4.660 0.000 0.000 0.307 12 W C 1.724 178.273 176.519 0.050 0.000 1.200 12 W CA 0.792 58.145 57.345 0.015 0.000 1.297 12 W CB -0.589 28.887 29.460 0.027 0.000 1.140 12 W HN 0.237 nan 8.180 nan 0.000 0.507 13 I N 0.739 121.174 120.570 -0.224 0.000 2.163 13 I HA -0.349 3.821 4.170 0.000 0.000 0.243 13 I C 2.389 178.420 176.117 -0.143 0.000 1.085 13 I CA 1.577 62.698 61.300 -0.298 0.000 1.347 13 I CB -0.652 37.264 38.000 -0.140 0.000 1.044 13 I HN 0.004 nan 8.210 nan 0.000 0.408 14 L N -0.497 120.662 121.223 -0.108 0.000 2.376 14 L HA -0.087 4.253 4.340 0.000 0.000 0.219 14 L C 2.284 179.088 176.870 -0.111 0.000 1.133 14 L CA 0.648 55.432 54.840 -0.092 0.000 0.816 14 L CB -0.337 41.682 42.059 -0.067 0.000 0.933 14 L HN 0.154 nan 8.230 nan 0.000 0.449 15 S N -1.421 114.193 115.700 -0.142 0.000 2.478 15 S HA -0.032 4.438 4.470 0.000 0.000 0.222 15 S C 1.845 176.308 174.600 -0.229 0.000 1.008 15 S CA 0.999 59.119 58.200 -0.134 0.000 0.928 15 S CB 0.223 63.384 63.200 -0.066 0.000 0.781 15 S HN 0.410 nan 8.310 nan 0.000 0.518 16 T N 0.782 115.073 114.554 -0.437 0.000 3.042 16 T HA 0.343 4.693 4.350 0.000 0.000 0.245 16 T C 0.113 174.387 174.700 -0.709 0.000 1.029 16 T CA 0.295 61.979 62.100 -0.694 0.000 1.120 16 T CB -0.017 68.118 68.868 -1.220 0.000 0.917 16 T HN 0.196 nan 8.240 nan 0.000 0.467 17 F N 2.756 122.534 119.950 -0.288 0.000 2.450 17 F HA 0.501 5.029 4.527 0.000 0.000 0.332 17 F C -2.100 173.587 175.800 -0.187 0.000 1.093 17 F CA -2.665 55.185 58.000 -0.250 0.000 1.003 17 F CB 0.670 39.455 39.000 -0.359 0.000 1.151 17 F HN -0.121 nan 8.300 nan 0.000 0.474 18 P HA 0.193 nan 4.420 nan 0.000 0.277 18 P C -0.092 177.283 177.300 0.125 0.000 1.240 18 P CA -0.264 62.904 63.100 0.114 0.000 0.798 18 P CB 1.267 33.027 31.700 0.101 0.000 0.979 19 E N 0.840 121.153 120.200 0.189 0.000 2.114 19 E HA -0.187 4.163 4.350 0.000 0.000 0.199 19 E C 1.005 177.764 176.600 0.266 0.000 1.008 19 E CA 1.969 58.470 56.400 0.170 0.000 0.810 19 E CB -0.437 29.430 29.700 0.278 0.000 0.739 19 E HN 0.570 nan 8.360 nan 0.000 0.456 20 W N 0.101 121.393 121.300 -0.014 0.000 3.290 20 W HA 0.387 5.047 4.660 0.000 0.000 0.287 20 W C 1.476 178.024 176.519 0.049 0.000 1.288 20 W CA 0.676 58.013 57.345 -0.014 0.000 1.725 20 W CB -0.375 29.099 29.460 0.024 0.000 1.103 20 W HN 0.243 nan 8.180 nan 0.000 0.670 21 G N 1.221 110.160 108.800 0.231 0.000 2.622 21 G HA2 -0.396 3.564 3.960 0.000 0.000 0.307 21 G HA3 -0.396 3.564 3.960 0.000 0.000 0.307 21 G C 0.983 175.987 174.900 0.174 0.000 1.226 21 G CA 1.623 46.813 45.100 0.151 0.000 0.997 21 G HN 0.544 nan 8.290 nan 0.000 0.551 22 S N -0.406 115.382 115.700 0.147 0.000 2.601 22 S HA 0.213 4.683 4.470 0.000 0.000 0.244 22 S C 1.319 175.987 174.600 0.114 0.000 1.001 22 S CA 0.749 59.008 58.200 0.098 0.000 0.984 22 S CB -0.048 63.173 63.200 0.036 0.000 0.842 22 S HN 0.935 nan 8.310 nan 0.000 0.474 23 W N 1.686 123.004 121.300 0.031 0.000 2.333 23 W HA -0.158 4.502 4.660 0.000 0.000 0.316 23 W C 1.295 177.824 176.519 0.017 0.000 1.215 23 W CA 0.869 58.226 57.345 0.019 0.000 1.278 23 W CB -0.596 28.869 29.460 0.008 0.000 1.154 23 W HN 0.499 nan 8.180 nan 0.000 0.486 24 L N 1.968 123.396 121.223 0.342 0.000 2.156 24 L HA -0.135 4.205 4.340 0.000 0.000 0.208 24 L C 2.011 178.694 176.870 -0.311 0.000 1.095 24 L CA 2.241 57.132 54.840 0.086 0.000 0.770 24 L CB -1.181 40.994 42.059 0.194 0.000 0.914 24 L HN -0.068 nan 8.230 nan 0.000 0.439 25 N N -0.369 118.180 118.700 -0.251 0.000 2.069 25 N HA -0.228 4.512 4.740 0.000 0.000 0.191 25 N C 1.665 176.958 175.510 -0.363 0.000 1.031 25 N CA 1.865 54.697 53.050 -0.363 0.000 0.852 25 N CB -0.133 38.233 38.487 -0.203 0.000 1.018 25 N HN 0.430 nan 8.380 nan 0.000 0.423 26 E N 0.444 120.476 120.200 -0.279 0.000 2.058 26 E HA -0.232 4.118 4.350 0.000 0.000 0.194 26 E C 1.862 178.251 176.600 -0.350 0.000 0.997 26 E CA 0.985 57.213 56.400 -0.287 0.000 0.801 26 E CB -0.037 29.494 29.700 -0.282 0.000 0.746 26 E HN 0.422 nan 8.360 nan 0.000 0.450 27 E N 0.702 120.642 120.200 -0.434 0.000 2.051 27 E HA -0.205 4.145 4.350 0.000 0.000 0.192 27 E C 2.100 178.483 176.600 -0.362 0.000 0.991 27 E CA 0.962 57.142 56.400 -0.367 0.000 0.799 27 E CB -0.037 29.480 29.700 -0.305 0.000 0.748 27 E HN 0.225 nan 8.360 nan 0.000 0.449 28 I N 1.035 121.190 120.570 -0.691 0.000 2.179 28 I HA -0.255 3.915 4.170 0.000 0.000 0.242 28 I C 2.642 178.472 176.117 -0.479 0.000 1.088 28 I CA 1.337 62.042 61.300 -0.992 0.000 1.357 28 I CB -0.322 36.742 38.000 -1.561 0.000 1.051 28 I HN 0.237 nan 8.210 nan 0.000 0.409 29 E N 0.563 120.527 120.200 -0.394 0.000 2.209 29 E HA -0.259 4.091 4.350 0.000 0.000 0.196 29 E C 1.620 178.149 176.600 -0.118 0.000 0.993 29 E CA 1.210 57.482 56.400 -0.214 0.000 0.819 29 E CB 0.153 29.734 29.700 -0.198 0.000 0.745 29 E HN 0.557 nan 8.360 nan 0.000 0.477 30 Q N -0.081 119.646 119.800 -0.120 0.000 2.159 30 Q HA 0.065 4.405 4.340 0.000 0.000 0.217 30 Q C -0.701 175.297 176.000 -0.003 0.000 0.818 30 Q CA -0.243 55.525 55.803 -0.059 0.000 1.008 30 Q CB 1.010 29.700 28.738 -0.081 0.000 1.148 30 Q HN 0.005 nan 8.270 nan 0.000 0.491 31 E N 1.970 122.195 120.200 0.041 0.000 2.299 31 E HA -0.032 4.318 4.350 0.000 0.000 0.272 31 E C -0.541 176.145 176.600 0.143 0.000 1.043 31 E CA 0.233 56.728 56.400 0.158 0.000 0.895 31 E CB 0.503 30.437 29.700 0.390 0.000 1.011 31 E HN -0.080 nan 8.360 nan 0.000 0.432 32 Q N 4.020 123.884 119.800 0.107 0.000 2.566 32 Q HA 0.187 4.527 4.340 0.000 0.000 0.221 32 Q C -0.688 175.365 176.000 0.088 0.000 1.195 32 Q CA -0.447 55.405 55.803 0.083 0.000 0.967 32 Q CB 0.681 29.449 28.738 0.051 0.000 1.337 32 Q HN 0.345 nan 8.270 nan 0.000 0.553 33 V N 2.086 122.070 119.914 0.116 0.000 2.425 33 V HA 0.122 4.242 4.120 0.000 0.000 0.276 33 V C 0.886 177.022 176.094 0.071 0.000 1.017 33 V CA -0.378 61.986 62.300 0.106 0.000 1.062 33 V CB -0.067 31.851 31.823 0.157 0.000 0.997 33 V HN 0.684 nan 8.190 nan 0.000 0.476 34 A N 9.275 132.117 122.820 0.037 0.000 2.466 34 A HA 0.448 4.768 4.320 0.000 0.000 0.238 34 A C -1.866 175.736 177.584 0.030 0.000 1.074 34 A CA -0.977 51.071 52.037 0.019 0.000 0.774 34 A CB -0.226 18.766 19.000 -0.014 0.000 1.015 34 A HN 0.698 nan 8.150 nan 0.000 0.498 35 P HA 0.264 nan 4.420 nan 0.000 0.271 35 P C 0.746 178.060 177.300 0.023 0.000 1.220 35 P CA 1.346 64.467 63.100 0.035 0.000 0.768 35 P CB 0.915 32.631 31.700 0.028 0.000 0.848 36 G N 1.753 110.582 108.800 0.048 0.000 2.175 36 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 36 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 36 G C 0.142 175.056 174.900 0.024 0.000 0.982 36 G CA 0.361 45.484 45.100 0.037 0.000 0.641 36 G HN 0.924 nan 8.290 nan 0.000 0.527 37 T N -1.333 113.248 114.554 0.045 0.000 2.906 37 T HA 0.782 5.132 4.350 0.000 0.000 0.295 37 T C -0.493 174.309 174.700 0.171 0.000 1.061 37 T CA -0.387 61.720 62.100 0.012 0.000 1.000 37 T CB 2.521 71.324 68.868 -0.108 0.000 1.103 37 T HN 1.527 nan 8.240 nan 0.000 0.486 38 F N 0.184 120.218 119.950 0.140 0.000 2.563 38 F HA 0.936 5.463 4.527 0.000 0.000 0.316 38 F C -0.598 175.242 175.800 0.067 0.000 1.076 38 F CA -1.480 56.591 58.000 0.118 0.000 0.921 38 F CB 1.256 40.339 39.000 0.138 0.000 1.209 38 F HN 0.905 nan 8.300 nan 0.000 0.462 39 A N 5.463 128.420 122.820 0.228 0.000 2.355 39 A HA 0.913 5.233 4.320 0.000 0.000 0.324 39 A C -0.706 176.901 177.584 0.039 0.000 1.117 39 A CA -0.814 51.196 52.037 -0.045 0.000 0.785 39 A CB 1.400 20.292 19.000 -0.179 0.000 1.254 39 A HN 1.088 nan 8.150 nan 0.000 0.453 40 M N 0.580 120.074 119.600 -0.177 0.000 2.520 40 M HA 0.709 5.189 4.480 0.000 0.000 0.283 40 M C -2.046 174.290 176.300 0.060 0.000 1.237 40 M CA -0.540 54.841 55.300 0.136 0.000 0.885 40 M CB 1.913 34.741 32.600 0.380 0.000 1.727 40 M HN 0.666 nan 8.290 nan 0.000 0.468 41 W N 1.336 122.946 121.300 0.518 0.000 2.736 41 W HA 0.403 5.063 4.660 0.000 0.000 0.335 41 W C -1.620 175.041 176.519 0.237 0.000 1.059 41 W CA -0.422 57.147 57.345 0.374 0.000 1.226 41 W CB 1.944 31.512 29.460 0.179 0.000 1.416 41 W HN 0.775 nan 8.180 nan 0.000 0.505 42 W N 4.623 125.721 121.300 -0.336 0.000 2.332 42 W HA 0.389 5.049 4.660 0.000 0.000 0.306 42 W C -0.159 176.209 176.519 -0.252 0.000 1.149 42 W CA -1.021 56.005 57.345 -0.532 0.000 1.271 42 W CB 0.430 29.055 29.460 -1.391 0.000 1.243 42 W HN 0.297 nan 8.180 nan 0.000 0.459 43 L N 6.576 127.887 121.223 0.146 0.000 2.628 43 L HA 0.402 4.742 4.340 0.000 0.000 0.229 43 L C 1.098 177.860 176.870 -0.180 0.000 1.137 43 L CA 0.308 55.141 54.840 -0.013 0.000 0.909 43 L CB -0.894 41.252 42.059 0.145 0.000 1.137 43 L HN 0.674 nan 8.230 nan 0.000 0.470 44 G N -1.308 107.199 108.800 -0.488 0.000 2.697 44 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 44 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 44 G C -0.050 174.727 174.900 -0.206 0.000 1.179 44 G CA -0.779 43.964 45.100 -0.596 0.000 0.765 44 G HN 0.194 nan 8.290 nan 0.000 0.649 45 C N -0.484 118.664 119.300 -0.254 0.000 0.181 45 C HA -0.303 4.157 4.460 0.000 0.000 0.017 45 C C 2.773 177.611 174.990 -0.254 0.000 0.173 45 C CA 3.606 62.412 59.018 -0.354 0.000 0.500 45 C CB -1.150 26.275 27.740 -0.525 0.000 3.212 45 C HN 2.797 nan 8.230 nan 0.000 1.118 46 T N 0.480 114.751 114.554 -0.471 0.000 3.105 46 T HA 0.438 4.788 4.350 0.000 0.000 0.253 46 T C 0.636 175.490 174.700 0.256 0.000 1.047 46 T CA 1.051 62.833 62.100 -0.530 0.000 0.944 46 T CB -0.247 68.386 68.868 -0.391 0.000 1.016 46 T HN 1.767 nan 8.240 nan 0.000 0.544 47 G N 2.102 111.081 108.800 0.299 0.000 2.354 47 G HA2 0.501 4.462 3.960 0.000 0.000 0.266 47 G HA3 0.501 4.462 3.960 0.000 0.000 0.266 47 G C -0.588 174.620 174.900 0.513 0.000 1.242 47 G CA -0.317 45.038 45.100 0.426 0.000 0.923 47 G HN 0.402 nan 8.290 nan 0.000 0.476 48 I N 2.773 123.603 120.570 0.434 0.000 2.533 48 I HA 0.326 4.496 4.170 0.000 0.000 0.290 48 I C -0.967 175.301 176.117 0.253 0.000 1.056 48 I CA -1.315 60.230 61.300 0.409 0.000 1.057 48 I CB 2.077 40.348 38.000 0.451 0.000 1.240 48 I HN 0.557 nan 8.210 nan 0.000 0.423 49 W N 8.041 129.439 121.300 0.164 0.000 2.376 49 W HA 0.474 5.134 4.660 0.000 0.000 0.312 49 W C -1.701 174.965 176.519 0.244 0.000 1.060 49 W CA -0.776 56.632 57.345 0.105 0.000 1.221 49 W CB 1.766 31.257 29.460 0.050 0.000 1.281 49 W HN 0.340 nan 8.180 nan 0.000 0.456 50 L N 6.667 127.900 121.223 0.017 0.000 2.329 50 L HA 0.528 4.868 4.340 0.000 0.000 0.279 50 L C -0.992 175.979 176.870 0.168 0.000 1.014 50 L CA -0.399 54.492 54.840 0.084 0.000 0.814 50 L CB 1.636 43.511 42.059 -0.307 0.000 1.257 50 L HN 0.437 nan 8.230 nan 0.000 0.424 51 K N 3.098 123.724 120.400 0.375 0.000 2.545 51 K HA 0.532 4.852 4.320 0.000 0.000 0.252 51 K C -0.675 176.087 176.600 0.270 0.000 0.948 51 K CA -0.386 56.120 56.287 0.365 0.000 0.827 51 K CB 1.238 34.103 32.500 0.608 0.000 1.128 51 K HN 0.863 nan 8.250 nan 0.000 0.429 52 S N 1.908 117.709 115.700 0.169 0.000 2.655 52 S HA 0.068 4.538 4.470 0.000 0.000 0.265 52 S C 1.063 175.757 174.600 0.157 0.000 1.240 52 S CA -0.239 58.054 58.200 0.156 0.000 0.986 52 S CB 1.068 64.321 63.200 0.089 0.000 0.985 52 S HN 0.754 nan 8.310 nan 0.000 0.562 53 E N 0.029 120.315 120.200 0.145 0.000 2.338 53 E HA 0.021 4.371 4.350 0.000 0.000 0.197 53 E C 1.340 177.993 176.600 0.088 0.000 1.007 53 E CA 0.857 57.325 56.400 0.114 0.000 0.849 53 E CB -0.703 29.058 29.700 0.103 0.000 0.774 53 E HN 0.768 nan 8.360 nan 0.000 0.506 54 G N 0.500 109.349 108.800 0.081 0.000 3.233 54 G HA2 0.293 4.253 3.960 0.000 0.000 0.227 54 G HA3 0.293 4.253 3.960 0.000 0.000 0.227 54 G C 0.958 175.896 174.900 0.064 0.000 1.175 54 G CA -0.188 44.950 45.100 0.063 0.000 0.781 54 G HN 0.466 nan 8.290 nan 0.000 0.542 55 G N 0.044 108.896 108.800 0.086 0.000 2.160 55 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 55 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 55 G C 0.344 175.294 174.900 0.083 0.000 1.008 55 G CA 0.349 45.505 45.100 0.094 0.000 0.724 55 G HN 0.630 nan 8.290 nan 0.000 0.514 56 T N 0.937 115.531 114.554 0.065 0.000 2.814 56 T HA 0.445 4.795 4.350 0.000 0.000 0.297 56 T C 0.160 174.869 174.700 0.015 0.000 0.956 56 T CA -0.161 61.953 62.100 0.023 0.000 1.123 56 T CB 0.959 69.825 68.868 -0.004 0.000 0.902 56 T HN 0.289 nan 8.240 nan 0.000 0.528 57 N N 2.280 120.962 118.700 -0.029 0.000 2.444 57 N HA 0.516 5.256 4.740 0.000 0.000 0.262 57 N C -1.068 174.171 175.510 -0.451 0.000 0.974 57 N CA -0.412 52.566 53.050 -0.121 0.000 0.933 57 N CB 1.524 40.088 38.487 0.129 0.000 1.137 57 N HN 0.320 nan 8.380 nan 0.000 0.498 58 V N 1.505 121.019 119.914 -0.667 0.000 2.604 58 V HA 0.430 4.550 4.120 0.000 0.000 0.305 58 V C -0.572 174.940 176.094 -0.970 0.000 1.043 58 V CA -0.789 61.087 62.300 -0.707 0.000 0.888 58 V CB 2.091 33.585 31.823 -0.548 0.000 0.995 58 V HN 0.704 nan 8.190 nan 0.000 0.429 59 C N 6.273 125.089 119.300 -0.805 0.000 2.322 59 C HA 0.802 5.262 4.460 0.000 0.000 0.324 59 C C -0.429 174.370 174.990 -0.318 0.000 1.249 59 C CA -0.290 58.347 59.018 -0.634 0.000 1.453 59 C CB 0.197 27.560 27.740 -0.628 0.000 2.145 59 C HN 0.700 nan 8.230 nan 0.000 0.466 60 V N 5.849 125.650 119.914 -0.189 0.000 2.555 60 V HA 0.514 4.634 4.120 0.000 0.000 0.302 60 V C 0.222 176.390 176.094 0.123 0.000 1.038 60 V CA -0.302 61.945 62.300 -0.088 0.000 0.887 60 V CB 1.669 33.354 31.823 -0.230 0.000 0.991 60 V HN 0.907 nan 8.190 nan 0.000 0.434 61 D N 1.247 121.764 120.400 0.194 0.000 2.955 61 D HA -0.269 4.371 4.640 0.000 0.000 0.226 61 D C -0.018 176.477 176.300 0.325 0.000 1.178 61 D CA 1.111 55.283 54.000 0.286 0.000 0.808 61 D CB -0.877 40.137 40.800 0.357 0.000 1.099 61 D HN 0.660 nan 8.370 nan 0.000 0.421 62 F N 0.518 120.562 119.950 0.156 0.000 2.518 62 F HA 0.174 4.701 4.527 0.000 0.000 0.375 62 F C 0.413 176.331 175.800 0.198 0.000 1.097 62 F CA -0.701 57.388 58.000 0.148 0.000 1.108 62 F CB 0.172 39.243 39.000 0.118 0.000 1.078 62 F HN -0.022 nan 8.300 nan 0.000 0.564 63 W N 7.458 128.605 121.300 -0.254 0.000 2.478 63 W HA 0.422 5.082 4.660 0.000 0.000 0.318 63 W C -1.052 175.169 176.519 -0.497 0.000 1.062 63 W CA -1.393 55.745 57.345 -0.344 0.000 1.210 63 W CB 1.354 30.651 29.460 -0.273 0.000 1.325 63 W HN 0.442 nan 8.180 nan 0.000 0.496 64 C N 5.508 124.274 119.300 -0.890 0.000 2.969 64 C HA 0.483 4.943 4.460 0.000 0.000 0.260 64 C C 1.076 175.670 174.990 -0.660 0.000 1.618 64 C CA -0.172 58.479 59.018 -0.612 0.000 1.774 64 C CB -1.004 26.476 27.740 -0.434 0.000 3.063 64 C HN 0.796 nan 8.230 nan 0.000 0.506 65 G N 0.330 108.168 108.800 -1.604 0.000 2.532 65 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 65 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 65 G C -0.393 173.873 174.900 -1.056 0.000 1.349 65 G CA 0.184 44.652 45.100 -1.053 0.000 1.038 65 G HN 0.248 nan 8.290 nan 0.000 0.518 66 T N -2.690 111.688 114.554 -0.293 0.000 2.831 66 T HA 0.642 4.992 4.350 0.000 0.000 0.287 66 T C 0.857 175.823 174.700 0.445 0.000 1.070 66 T CA 0.401 62.506 62.100 0.008 0.000 1.010 66 T CB 1.116 69.996 68.868 0.020 0.000 1.264 66 T HN 0.820 nan 8.240 nan 0.000 0.532 67 G N 0.832 109.930 108.800 0.498 0.000 2.624 67 G HA2 0.402 4.362 3.960 0.000 0.000 0.217 67 G HA3 0.402 4.362 3.960 0.000 0.000 0.217 67 G C -0.475 174.589 174.900 0.273 0.000 1.506 67 G CA -0.387 45.080 45.100 0.612 0.000 1.072 67 G HN 0.681 nan 8.290 nan 0.000 0.568 68 K N 0.145 120.649 120.400 0.174 0.000 2.382 68 K HA 0.124 4.444 4.320 0.000 0.000 0.275 68 K C 0.601 177.228 176.600 0.045 0.000 1.009 68 K CA 0.293 56.619 56.287 0.064 0.000 0.970 68 K CB 1.439 33.934 32.500 -0.009 0.000 0.934 68 K HN 0.508 nan 8.250 nan 0.000 0.479 69 Q N -0.031 119.779 119.800 0.017 0.000 2.189 69 Q HA 0.110 4.450 4.340 0.000 0.000 0.223 69 Q C -0.066 175.934 176.000 0.001 0.000 0.828 69 Q CA -0.121 55.688 55.803 0.011 0.000 0.967 69 Q CB 1.177 29.920 28.738 0.009 0.000 1.139 69 Q HN 0.559 nan 8.270 nan 0.000 0.497 70 S N -1.930 113.753 115.700 -0.028 0.000 2.611 70 S HA 0.254 4.724 4.470 0.000 0.000 0.268 70 S C -0.843 173.707 174.600 -0.084 0.000 1.156 70 S CA -0.577 57.617 58.200 -0.011 0.000 0.817 70 S CB 0.626 63.850 63.200 0.040 0.000 1.122 70 S HN 0.254 nan 8.310 nan 0.000 0.466 71 H N 0.379 119.467 119.070 0.030 0.000 2.551 71 H HA 0.351 4.907 4.556 0.000 0.000 0.266 71 H C 1.117 176.458 175.328 0.021 0.000 0.964 71 H CA 0.978 57.042 56.048 0.026 0.000 1.180 71 H CB 0.276 30.052 29.762 0.023 0.000 1.408 71 H HN 0.547 nan 8.280 nan 0.000 0.563 91 L N 2.675 123.904 121.223 0.011 0.000 2.400 91 L HA 0.534 4.874 4.340 0.000 0.000 0.262 91 L C 0.796 177.667 176.870 0.002 0.000 1.309 91 L CA 0.384 55.231 54.840 0.012 0.000 1.186 91 L CB -1.002 41.077 42.059 0.035 0.000 1.375 91 L HN 0.839 nan 8.230 nan 0.000 0.433 92 Q N 4.133 123.923 119.800 -0.017 0.000 2.286 92 Q HA 0.143 4.483 4.340 0.000 0.000 0.290 92 Q C -1.495 174.487 176.000 -0.030 0.000 1.049 92 Q CA -1.187 54.598 55.803 -0.031 0.000 0.923 92 Q CB 1.035 29.738 28.738 -0.059 0.000 1.183 92 Q HN 0.658 nan 8.270 nan 0.000 0.383 93 P HA 0.014 nan 4.420 nan 0.000 0.232 93 P C -0.958 176.362 177.300 0.034 0.000 1.738 93 P CA 0.034 63.141 63.100 0.010 0.000 0.948 93 P CB -0.424 31.294 31.700 0.030 0.000 1.943 94 N N 1.474 120.169 118.700 -0.008 0.000 2.508 94 N HA 0.184 4.924 4.740 0.000 0.000 0.253 94 N C -0.798 174.836 175.510 0.205 0.000 1.145 94 N CA 0.055 53.084 53.050 -0.036 0.000 0.973 94 N CB -0.305 38.017 38.487 -0.274 0.000 1.305 94 N HN 0.194 nan 8.380 nan 0.000 0.506 95 L N 2.184 123.643 121.223 0.392 0.000 2.356 95 L HA 0.460 4.800 4.340 0.000 0.000 0.277 95 L C 0.577 177.723 176.870 0.460 0.000 0.996 95 L CA -0.905 54.163 54.840 0.380 0.000 0.822 95 L CB 1.983 44.169 42.059 0.211 0.000 1.256 95 L HN 0.251 nan 8.230 nan 0.000 0.413 96 R N 1.181 121.877 120.500 0.325 0.000 2.370 96 R HA 0.127 4.467 4.340 0.000 0.000 0.309 96 R C 0.379 176.688 176.300 0.016 0.000 1.059 96 R CA 0.256 56.374 56.100 0.030 0.000 0.981 96 R CB 0.638 30.908 30.300 -0.050 0.000 0.972 96 R HN 0.774 nan 8.270 nan 0.000 0.437 97 T N -0.590 113.939 114.554 -0.042 0.000 3.174 97 T HA 0.141 4.491 4.350 0.000 0.000 0.269 97 T C -0.071 174.577 174.700 -0.085 0.000 1.017 97 T CA -0.364 61.730 62.100 -0.010 0.000 0.899 97 T CB 0.444 69.341 68.868 0.048 0.000 1.077 97 T HN 0.402 nan 8.240 nan 0.000 0.552 98 T N 4.746 119.186 114.554 -0.190 0.000 2.792 98 T HA 0.540 4.890 4.350 0.000 0.000 0.280 98 T C -2.721 171.814 174.700 -0.274 0.000 0.990 98 T CA -1.363 60.569 62.100 -0.279 0.000 0.960 98 T CB 2.142 70.744 68.868 -0.443 0.000 0.939 98 T HN 0.077 nan 8.240 nan 0.000 0.439 99 P HA 0.302 nan 4.420 nan 0.000 0.273 99 P C -0.889 176.274 177.300 -0.228 0.000 1.250 99 P CA -0.608 62.461 63.100 -0.052 0.000 0.793 99 P CB 0.548 32.264 31.700 0.026 0.000 1.011 100 F N -0.055 119.785 119.950 -0.183 0.000 2.375 100 F HA 0.071 4.598 4.527 0.000 0.000 0.362 100 F C 1.591 177.206 175.800 -0.309 0.000 1.129 100 F CA -0.323 57.547 58.000 -0.218 0.000 1.154 100 F CB 0.312 39.233 39.000 -0.133 0.000 1.205 100 F HN 0.015 nan 8.300 nan 0.000 0.513 101 V N 1.210 120.867 119.914 -0.429 0.000 2.951 101 V HA 0.123 4.243 4.120 0.000 0.000 0.255 101 V C 0.172 176.142 176.094 -0.207 0.000 1.088 101 V CA 0.583 62.392 62.300 -0.819 0.000 1.109 101 V CB -0.340 30.747 31.823 -1.227 0.000 0.724 101 V HN 0.489 nan 8.190 nan 0.000 0.471 102 L N 1.047 122.265 121.223 -0.008 0.000 2.410 102 L HA 0.677 5.017 4.340 0.000 0.000 0.270 102 L C -1.130 175.880 176.870 0.233 0.000 0.983 102 L CA -0.339 54.546 54.840 0.075 0.000 0.822 102 L CB 1.901 43.916 42.059 -0.073 0.000 1.285 102 L HN 0.063 nan 8.230 nan 0.000 0.409 103 D N 6.043 126.540 120.400 0.162 0.000 2.316 103 D HA 0.276 4.916 4.640 0.000 0.000 0.245 103 D C -1.794 174.624 176.300 0.196 0.000 1.171 103 D CA -1.963 52.150 54.000 0.188 0.000 0.856 103 D CB 1.852 42.739 40.800 0.144 0.000 1.090 103 D HN 0.336 nan 8.370 nan 0.000 0.476 104 P HA -0.117 nan 4.420 nan 0.000 0.217 104 P C 1.231 178.494 177.300 -0.061 0.000 1.150 104 P CA 0.807 63.998 63.100 0.152 0.000 0.832 104 P CB -0.006 31.668 31.700 -0.045 0.000 0.787 105 F N -0.050 119.949 119.950 0.082 0.000 2.802 105 F HA 0.167 4.694 4.527 0.000 0.000 0.300 105 F C 2.174 177.992 175.800 0.030 0.000 1.168 105 F CA 0.506 58.533 58.000 0.045 0.000 1.433 105 F CB -0.568 38.440 39.000 0.012 0.000 1.115 105 F HN -0.036 nan 8.300 nan 0.000 0.582 106 A N -0.269 122.640 122.820 0.149 0.000 2.430 106 A HA 0.326 4.646 4.320 0.000 0.000 0.243 106 A C 0.684 178.274 177.584 0.009 0.000 1.254 106 A CA -0.282 51.797 52.037 0.069 0.000 0.914 106 A CB -0.467 18.559 19.000 0.045 0.000 0.998 106 A HN 0.199 nan 8.150 nan 0.000 0.515 107 I N 0.783 121.368 120.570 0.024 0.000 2.533 107 I HA 0.136 4.306 4.170 0.000 0.000 0.284 107 I C 1.256 177.401 176.117 0.047 0.000 1.109 107 I CA -0.380 60.936 61.300 0.027 0.000 1.412 107 I CB 0.805 38.879 38.000 0.123 0.000 1.396 107 I HN 0.229 nan 8.210 nan 0.000 0.543 108 R N 3.422 123.943 120.500 0.035 0.000 2.196 108 R HA 0.176 4.516 4.340 0.000 0.000 0.186 108 R C 0.178 176.513 176.300 0.057 0.000 1.163 108 R CA 0.154 56.276 56.100 0.037 0.000 1.146 108 R CB -0.346 29.960 30.300 0.010 0.000 1.113 108 R HN 0.493 nan 8.270 nan 0.000 0.513 109 Q N 1.239 121.077 119.800 0.064 0.000 2.286 109 Q HA 0.332 4.672 4.340 0.000 0.000 0.265 109 Q C -0.786 175.316 176.000 0.170 0.000 1.080 109 Q CA 0.540 56.398 55.803 0.092 0.000 0.906 109 Q CB 0.387 29.174 28.738 0.083 0.000 1.227 109 Q HN 0.215 nan 8.270 nan 0.000 0.409 110 I N 1.836 122.448 120.570 0.069 0.000 2.680 110 I HA 0.197 4.367 4.170 0.000 0.000 0.291 110 I C -0.870 175.190 176.117 -0.095 0.000 1.244 110 I CA -0.206 61.074 61.300 -0.034 0.000 1.042 110 I CB 1.890 39.851 38.000 -0.065 0.000 1.277 110 I HN 0.581 nan 8.210 nan 0.000 0.423 111 D N 6.075 126.380 120.400 -0.158 0.000 2.454 111 D HA 0.389 5.029 4.640 0.000 0.000 0.214 111 D C -0.028 176.166 176.300 -0.177 0.000 1.088 111 D CA 0.366 54.287 54.000 -0.131 0.000 0.855 111 D CB 1.431 42.172 40.800 -0.099 0.000 1.025 111 D HN 0.481 nan 8.370 nan 0.000 0.502 112 A N 0.281 122.937 122.820 -0.273 0.000 2.594 112 A HA 0.548 4.868 4.320 0.000 0.000 0.296 112 A C -1.543 175.778 177.584 -0.439 0.000 1.061 112 A CA -0.525 51.326 52.037 -0.310 0.000 0.689 112 A CB 1.616 20.470 19.000 -0.244 0.000 1.280 112 A HN -0.118 nan 8.150 nan 0.000 0.406 113 V N 2.088 121.685 119.914 -0.528 0.000 2.483 113 V HA 0.618 4.738 4.120 0.000 0.000 0.297 113 V C -0.845 175.021 176.094 -0.380 0.000 1.027 113 V CA -0.278 61.661 62.300 -0.602 0.000 0.855 113 V CB 1.107 32.248 31.823 -1.137 0.000 0.995 113 V HN 0.765 nan 8.190 nan 0.000 0.424 114 L N 3.509 124.638 121.223 -0.158 0.000 2.301 114 L HA 1.025 5.365 4.340 0.000 0.000 0.264 114 L C 0.020 177.042 176.870 0.253 0.000 1.016 114 L CA -0.429 54.425 54.840 0.022 0.000 0.821 114 L CB 2.166 44.056 42.059 -0.281 0.000 1.346 114 L HN 0.789 nan 8.230 nan 0.000 0.429 115 A N -0.921 122.124 122.820 0.377 0.000 2.517 115 A HA 0.558 4.878 4.320 0.000 0.000 0.297 115 A C 0.283 178.086 177.584 0.365 0.000 1.050 115 A CA 0.188 52.419 52.037 0.324 0.000 0.694 115 A CB 1.232 20.336 19.000 0.173 0.000 1.277 115 A HN 0.817 nan 8.150 nan 0.000 0.400 116 T N -0.526 114.223 114.554 0.324 0.000 2.851 116 T HA 0.205 4.555 4.350 0.000 0.000 0.262 116 T C 0.679 175.458 174.700 0.132 0.000 1.043 116 T CA 1.714 63.939 62.100 0.209 0.000 1.140 116 T CB -0.649 68.384 68.868 0.275 0.000 0.872 116 T HN 1.271 nan 8.240 nan 0.000 0.446 117 H N -1.278 117.733 119.070 -0.099 0.000 2.981 117 H HA 0.486 5.042 4.556 0.000 0.000 0.327 117 H C -0.160 175.117 175.328 -0.084 0.000 1.342 117 H CA -0.539 55.430 56.048 -0.133 0.000 1.123 117 H CB 0.562 30.218 29.762 -0.178 0.000 1.851 117 H HN -0.018 nan 8.280 nan 0.000 0.531 118 D N -0.720 119.627 120.400 -0.090 0.000 2.371 118 D HA -0.163 4.477 4.640 0.000 0.000 0.221 118 D C 0.180 176.414 176.300 -0.109 0.000 0.986 118 D CA 0.266 54.182 54.000 -0.140 0.000 0.899 118 D CB -0.190 40.541 40.800 -0.114 0.000 0.902 118 D HN 0.563 nan 8.370 nan 0.000 0.530 119 H N 1.479 120.378 119.070 -0.286 0.000 2.871 119 H HA -0.063 4.493 4.556 0.000 0.000 0.355 119 H C 1.241 176.501 175.328 -0.114 0.000 1.092 119 H CA 0.394 56.334 56.048 -0.181 0.000 1.420 119 H CB 1.043 30.680 29.762 -0.207 0.000 1.400 119 H HN -0.036 nan 8.280 nan 0.000 0.604 120 N N 2.843 121.142 118.700 -0.668 0.000 2.089 120 N HA -0.239 4.501 4.740 0.000 0.000 0.198 120 N C 0.631 175.807 175.510 -0.557 0.000 1.017 120 N CA 2.315 55.099 53.050 -0.444 0.000 0.880 120 N CB -0.103 38.102 38.487 -0.471 0.000 1.042 120 N HN 0.602 nan 8.380 nan 0.000 0.446 121 D N -1.654 118.344 120.400 -0.671 0.000 2.363 121 D HA -0.035 4.605 4.640 0.000 0.000 0.226 121 D C 0.689 176.353 176.300 -1.059 0.000 1.020 121 D CA 0.701 53.913 54.000 -1.314 0.000 0.892 121 D CB -0.115 40.224 40.800 -0.769 0.000 0.900 121 D HN 0.630 nan 8.370 nan 0.000 0.531 122 H N -1.160 117.697 119.070 -0.355 0.000 3.440 122 H HA 0.322 4.878 4.556 0.000 0.000 0.259 122 H C 0.277 175.627 175.328 0.037 0.000 1.120 122 H CA -0.164 55.812 56.048 -0.120 0.000 1.191 122 H CB 2.059 31.700 29.762 -0.202 0.000 1.537 122 H HN 0.067 nan 8.280 nan 0.000 0.547 123 I N 1.723 122.393 120.570 0.167 0.000 2.533 123 I HA 0.236 4.406 4.170 0.000 0.000 0.290 123 I C -1.521 174.844 176.117 0.414 0.000 1.056 123 I CA -0.582 60.881 61.300 0.271 0.000 1.057 123 I CB 2.554 40.605 38.000 0.086 0.000 1.240 123 I HN -0.068 nan 8.210 nan 0.000 0.423 124 D N 5.459 126.112 120.400 0.421 0.000 2.780 124 D HA 0.251 4.891 4.640 0.000 0.000 0.242 124 D C 0.576 176.845 176.300 -0.053 0.000 1.135 124 D CA -0.430 53.680 54.000 0.184 0.000 0.859 124 D CB 2.755 43.593 40.800 0.064 0.000 1.530 124 D HN 0.339 nan 8.370 nan 0.000 0.493 125 V N 3.567 123.157 119.914 -0.540 0.000 2.379 125 V HA -0.165 3.955 4.120 0.000 0.000 0.245 125 V C 2.106 178.008 176.094 -0.319 0.000 1.044 125 V CA 1.103 62.872 62.300 -0.884 0.000 1.036 125 V CB -0.477 30.696 31.823 -1.084 0.000 0.664 125 V HN 0.602 nan 8.190 nan 0.000 0.453 126 N N 0.624 119.189 118.700 -0.225 0.000 2.244 126 N HA -0.092 4.648 4.740 0.000 0.000 0.183 126 N C 1.872 177.222 175.510 -0.267 0.000 1.016 126 N CA 1.376 54.342 53.050 -0.140 0.000 0.866 126 N CB -0.152 38.297 38.487 -0.063 0.000 0.980 126 N HN 0.407 nan 8.380 nan 0.000 0.430 127 V N 2.012 121.820 119.914 -0.176 0.000 2.307 127 V HA -0.184 3.936 4.120 0.000 0.000 0.245 127 V C 2.633 178.753 176.094 0.044 0.000 1.045 127 V CA 1.790 64.040 62.300 -0.085 0.000 1.024 127 V CB -0.950 30.896 31.823 0.038 0.000 0.651 127 V HN 0.259 nan 8.190 nan 0.000 0.449 128 A N 0.221 123.165 122.820 0.207 0.000 1.883 128 A HA -0.176 4.144 4.320 0.000 0.000 0.217 128 A C 2.452 180.146 177.584 0.183 0.000 1.186 128 A CA 2.355 54.628 52.037 0.394 0.000 0.624 128 A CB -0.945 18.396 19.000 0.569 0.000 0.822 128 A HN 0.586 nan 8.150 nan 0.000 0.444 129 A N -0.227 122.625 122.820 0.054 0.000 1.908 129 A HA 0.111 4.431 4.320 0.000 0.000 0.218 129 A C 2.509 180.101 177.584 0.013 0.000 1.181 129 A CA 2.289 54.351 52.037 0.041 0.000 0.627 129 A CB -1.048 17.995 19.000 0.072 0.000 0.818 129 A HN 1.146 nan 8.150 nan 0.000 0.445 130 A N -0.698 122.000 122.820 -0.204 0.000 1.933 130 A HA 0.019 4.339 4.320 0.000 0.000 0.218 130 A C 2.169 179.726 177.584 -0.046 0.000 1.175 130 A CA 1.794 53.649 52.037 -0.303 0.000 0.628 130 A CB -0.755 17.773 19.000 -0.787 0.000 0.814 130 A HN 0.428 nan 8.150 nan 0.000 0.444 131 V N -0.376 119.553 119.914 0.025 0.000 2.591 131 V HA -0.185 3.935 4.120 0.000 0.000 0.249 131 V C 2.530 178.689 176.094 0.108 0.000 1.053 131 V CA 1.576 63.929 62.300 0.088 0.000 1.068 131 V CB -0.570 31.329 31.823 0.126 0.000 0.689 131 V HN 0.478 nan 8.190 nan 0.000 0.462 132 M N -0.631 119.030 119.600 0.102 0.000 2.288 132 M HA -0.070 4.410 4.480 0.000 0.000 0.266 132 M C 2.155 178.487 176.300 0.052 0.000 1.072 132 M CA 1.503 56.835 55.300 0.053 0.000 1.132 132 M CB -0.833 31.770 32.600 0.005 0.000 1.386 132 M HN 0.409 nan 8.290 nan 0.000 0.432 133 Q N -0.164 119.680 119.800 0.072 0.000 2.123 133 Q HA -0.024 4.316 4.340 0.000 0.000 0.196 133 Q C 1.197 177.244 176.000 0.079 0.000 0.958 133 Q CA 0.893 56.746 55.803 0.084 0.000 0.841 133 Q CB 0.183 29.003 28.738 0.137 0.000 0.915 133 Q HN 0.514 nan 8.270 nan 0.000 0.455 134 N N -1.256 117.493 118.700 0.082 0.000 2.220 134 N HA 0.114 4.855 4.740 0.000 0.000 0.195 134 N C -0.197 175.346 175.510 0.054 0.000 1.123 134 N CA 0.177 53.272 53.050 0.075 0.000 0.874 134 N CB 0.893 39.439 38.487 0.098 0.000 0.995 134 N HN 0.085 nan 8.380 nan 0.000 0.498 135 C N 0.415 119.745 119.300 0.050 0.000 2.771 135 C HA 0.797 5.258 4.460 0.000 0.000 0.333 135 C C 0.773 175.784 174.990 0.035 0.000 1.267 135 C CA -1.406 57.636 59.018 0.041 0.000 1.721 135 C CB 1.121 28.884 27.740 0.040 0.000 2.222 135 C HN 0.353 nan 8.230 nan 0.000 0.485 136 A N 1.411 124.246 122.820 0.025 0.000 2.547 136 A HA 0.180 4.500 4.320 0.000 0.000 0.233 136 A C 1.118 178.716 177.584 0.022 0.000 1.067 136 A CA 0.614 52.663 52.037 0.019 0.000 0.763 136 A CB 0.162 19.168 19.000 0.011 0.000 1.007 136 A HN 0.982 nan 8.150 nan 0.000 0.506 137 D N 0.187 120.596 120.400 0.015 0.000 2.363 137 D HA -0.077 4.564 4.640 0.000 0.000 0.226 137 D C 0.271 176.577 176.300 0.010 0.000 1.020 137 D CA 1.017 55.024 54.000 0.012 0.000 0.892 137 D CB -0.272 40.532 40.800 0.006 0.000 0.900 137 D HN 0.702 nan 8.370 nan 0.000 0.531 138 D N -1.074 119.332 120.400 0.011 0.000 2.535 138 D HA 0.093 4.733 4.640 0.000 0.000 0.229 138 D C -0.296 176.007 176.300 0.006 0.000 1.238 138 D CA -0.570 53.434 54.000 0.006 0.000 0.824 138 D CB 0.292 41.092 40.800 -0.000 0.000 1.045 138 D HN -0.090 nan 8.370 nan 0.000 0.500 139 V N 2.793 122.718 119.914 0.019 0.000 2.415 139 V HA 0.264 4.384 4.120 0.000 0.000 0.267 139 V C -1.856 174.261 176.094 0.037 0.000 1.042 139 V CA -1.298 61.000 62.300 -0.004 0.000 1.000 139 V CB 0.373 32.184 31.823 -0.019 0.000 1.015 139 V HN 0.202 nan 8.190 nan 0.000 0.478 140 P HA 0.206 nan 4.420 nan 0.000 0.275 140 P C -0.892 176.361 177.300 -0.079 0.000 1.227 140 P CA -0.235 62.865 63.100 0.000 0.000 0.781 140 P CB 0.548 32.226 31.700 -0.036 0.000 0.906 141 F N 2.965 122.732 119.950 -0.304 0.000 2.309 141 F HA 0.365 4.892 4.527 0.000 0.000 0.366 141 F C 0.739 176.394 175.800 -0.240 0.000 1.104 141 F CA -0.536 57.114 58.000 -0.584 0.000 1.179 141 F CB 0.022 38.351 39.000 -1.118 0.000 1.437 141 F HN 0.085 nan 8.300 nan 0.000 0.528 142 I N 2.637 123.220 120.570 0.022 0.000 2.365 142 I HA 0.715 4.885 4.170 0.000 0.000 0.291 142 I C 0.669 177.057 176.117 0.452 0.000 1.004 142 I CA -0.104 61.314 61.300 0.195 0.000 1.311 142 I CB 0.905 38.938 38.000 0.054 0.000 1.401 142 I HN 0.621 nan 8.210 nan 0.000 0.491 143 G N 6.334 115.394 108.800 0.433 0.000 2.349 143 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 143 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 143 G C -3.273 171.724 174.900 0.163 0.000 1.380 143 G CA -0.751 44.559 45.100 0.350 0.000 0.811 143 G HN 0.301 nan 8.290 nan 0.000 0.519 144 P HA 0.172 nan 4.420 nan 0.000 0.273 144 P C 0.622 177.905 177.300 -0.028 0.000 1.250 144 P CA -0.217 62.870 63.100 -0.021 0.000 0.793 144 P CB 1.450 33.109 31.700 -0.069 0.000 1.011 145 K N -0.145 120.233 120.400 -0.037 0.000 2.074 145 K HA -0.180 4.140 4.320 0.000 0.000 0.209 145 K C 1.987 178.544 176.600 -0.072 0.000 1.048 145 K CA 2.217 58.481 56.287 -0.038 0.000 0.926 145 K CB -0.662 31.814 32.500 -0.040 0.000 0.713 145 K HN 0.410 nan 8.250 nan 0.000 0.444 146 T N -0.672 113.825 114.554 -0.096 0.000 2.995 146 T HA -0.085 4.265 4.350 0.000 0.000 0.269 146 T C 1.793 176.360 174.700 -0.220 0.000 1.091 146 T CA 1.214 63.235 62.100 -0.131 0.000 1.128 146 T CB -0.221 68.584 68.868 -0.105 0.000 0.891 146 T HN 0.392 nan 8.240 nan 0.000 0.492 147 C N 0.903 120.045 119.300 -0.263 0.000 2.505 147 C HA 0.102 4.562 4.460 0.000 0.000 0.279 147 C C 2.773 177.425 174.990 -0.564 0.000 1.316 147 C CA 0.619 59.325 59.018 -0.519 0.000 1.720 147 C CB -0.852 26.538 27.740 -0.584 0.000 2.050 147 C HN 0.648 nan 8.230 nan 0.000 0.493 148 V N 0.121 119.939 119.914 -0.161 0.000 2.515 148 V HA -0.145 3.975 4.120 0.000 0.000 0.250 148 V C 1.771 177.859 176.094 -0.010 0.000 1.058 148 V CA 2.441 64.826 62.300 0.142 0.000 1.064 148 V CB -0.913 31.041 31.823 0.218 0.000 0.675 148 V HN 0.357 nan 8.190 nan 0.000 0.461 149 D N 0.306 120.635 120.400 -0.118 0.000 2.178 149 D HA -0.092 4.548 4.640 0.000 0.000 0.201 149 D C 1.923 178.058 176.300 -0.275 0.000 0.980 149 D CA 1.367 55.278 54.000 -0.149 0.000 0.842 149 D CB -0.091 40.628 40.800 -0.135 0.000 0.948 149 D HN 0.463 nan 8.370 nan 0.000 0.472 150 L N -0.250 120.697 121.223 -0.461 0.000 2.095 150 L HA -0.030 4.310 4.340 0.000 0.000 0.204 150 L C 2.017 178.205 176.870 -1.137 0.000 1.080 150 L CA 1.012 55.338 54.840 -0.857 0.000 0.759 150 L CB -0.479 40.999 42.059 -0.970 0.000 0.914 150 L HN 0.081 nan 8.230 nan 0.000 0.439 151 W N 0.068 120.965 121.300 -0.672 0.000 2.332 151 W HA -0.183 4.477 4.660 0.000 0.000 0.321 151 W C 2.564 178.964 176.519 -0.199 0.000 1.219 151 W CA 1.260 58.412 57.345 -0.322 0.000 1.277 151 W CB -1.081 28.315 29.460 -0.107 0.000 1.161 151 W HN 0.131 nan 8.180 nan 0.000 0.476 152 I N 0.309 120.913 120.570 0.057 0.000 2.151 152 I HA -0.263 3.907 4.170 0.000 0.000 0.243 152 I C 2.681 178.797 176.117 -0.002 0.000 1.080 152 I CA 1.881 63.187 61.300 0.011 0.000 1.339 152 I CB -1.243 36.755 38.000 -0.004 0.000 1.039 152 I HN -0.031 nan 8.210 nan 0.000 0.409 153 G N -0.002 108.748 108.800 -0.084 0.000 2.450 153 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 153 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 153 G C 1.244 176.200 174.900 0.094 0.000 1.130 153 G CA 0.358 45.425 45.100 -0.056 0.000 0.760 153 G HN 0.333 nan 8.290 nan 0.000 0.557 154 W N -0.095 121.238 121.300 0.056 0.000 2.436 154 W HA 0.288 4.948 4.660 0.000 0.000 0.284 154 W C 1.930 178.468 176.519 0.031 0.000 1.225 154 W CA 1.002 58.381 57.345 0.056 0.000 1.271 154 W CB -0.487 29.034 29.460 0.102 0.000 1.114 154 W HN 0.414 nan 8.180 nan 0.000 0.559 155 G N -1.493 107.441 108.800 0.224 0.000 2.507 155 G HA2 -0.125 3.835 3.960 0.000 0.000 0.205 155 G HA3 -0.125 3.835 3.960 0.000 0.000 0.205 155 G C -0.517 174.401 174.900 0.030 0.000 0.996 155 G CA -0.466 44.697 45.100 0.105 0.000 0.776 155 G HN -0.074 nan 8.290 nan 0.000 0.532 156 V N 2.417 122.335 119.914 0.007 0.000 2.521 156 V HA 0.318 4.438 4.120 0.000 0.000 0.286 156 V C -1.513 174.508 176.094 -0.122 0.000 1.034 156 V CA -0.992 61.206 62.300 -0.170 0.000 1.045 156 V CB 1.045 32.654 31.823 -0.357 0.000 0.974 156 V HN 0.126 nan 8.190 nan 0.000 0.480 157 P HA 0.050 nan 4.420 nan 0.000 0.263 157 P C 0.730 177.983 177.300 -0.077 0.000 1.195 157 P CA -0.116 62.935 63.100 -0.082 0.000 0.762 157 P CB 0.316 31.971 31.700 -0.076 0.000 0.799 158 K N 3.170 123.547 120.400 -0.039 0.000 2.281 158 K HA -0.183 4.137 4.320 0.000 0.000 0.203 158 K C 0.901 177.493 176.600 -0.013 0.000 1.046 158 K CA 1.538 57.815 56.287 -0.018 0.000 0.938 158 K CB -0.254 32.242 32.500 -0.007 0.000 0.737 158 K HN 0.428 nan 8.250 nan 0.000 0.458 159 E N 0.499 120.687 120.200 -0.022 0.000 2.358 159 E HA -0.018 4.332 4.350 0.000 0.000 0.195 159 E C 1.932 178.524 176.600 -0.014 0.000 1.010 159 E CA 0.191 56.583 56.400 -0.014 0.000 0.856 159 E CB 0.184 29.875 29.700 -0.014 0.000 0.795 159 E HN 0.264 nan 8.360 nan 0.000 0.504 160 R N 0.180 120.660 120.500 -0.034 0.000 2.119 160 R HA 0.045 4.386 4.340 0.000 0.000 0.222 160 R C 0.822 177.128 176.300 0.010 0.000 1.088 160 R CA 0.301 56.385 56.100 -0.027 0.000 0.984 160 R CB -0.481 29.759 30.300 -0.100 0.000 0.884 160 R HN 0.136 nan 8.270 nan 0.000 0.447 161 C N 2.072 121.378 119.300 0.011 0.000 2.527 161 C HA 0.395 4.855 4.460 0.000 0.000 0.396 161 C C 0.809 175.849 174.990 0.083 0.000 1.289 161 C CA -0.628 58.439 59.018 0.082 0.000 2.047 161 C CB -0.291 27.529 27.740 0.132 0.000 2.568 161 C HN 0.253 nan 8.230 nan 0.000 0.573 162 I N 3.810 124.444 120.570 0.107 0.000 2.405 162 I HA 0.194 4.364 4.170 0.000 0.000 0.280 162 I C 0.136 176.321 176.117 0.113 0.000 1.027 162 I CA -0.192 61.157 61.300 0.082 0.000 1.161 162 I CB 0.910 38.940 38.000 0.051 0.000 1.300 162 I HN 0.419 nan 8.210 nan 0.000 0.463 163 V N 8.778 128.746 119.914 0.089 0.000 2.446 163 V HA 0.216 4.336 4.120 0.000 0.000 0.276 163 V C 0.239 176.362 176.094 0.049 0.000 1.030 163 V CA -0.026 62.322 62.300 0.079 0.000 1.033 163 V CB 0.918 32.770 31.823 0.048 0.000 0.993 163 V HN 0.484 nan 8.190 nan 0.000 0.477 164 V N 4.329 124.276 119.914 0.055 0.000 2.732 164 V HA 0.714 4.834 4.120 0.000 0.000 0.310 164 V C -0.240 175.838 176.094 -0.026 0.000 1.053 164 V CA -1.024 61.288 62.300 0.020 0.000 0.957 164 V CB 1.594 33.448 31.823 0.052 0.000 1.018 164 V HN 0.920 nan 8.190 nan 0.000 0.452 165 K N 2.386 122.757 120.400 -0.048 0.000 2.426 165 K HA 0.582 4.902 4.320 0.000 0.000 0.251 165 K C -2.971 173.575 176.600 -0.091 0.000 0.941 165 K CA -2.392 53.852 56.287 -0.071 0.000 0.808 165 K CB 2.675 35.144 32.500 -0.051 0.000 1.265 165 K HN 0.495 nan 8.250 nan 0.000 0.432 166 P HA -0.023 nan 4.420 nan 0.000 0.258 166 P C 0.181 177.450 177.300 -0.052 0.000 1.187 166 P CA 1.166 64.201 63.100 -0.108 0.000 0.767 166 P CB 0.399 32.028 31.700 -0.117 0.000 0.770 167 G N 2.488 111.270 108.800 -0.028 0.000 2.278 167 G HA2 -0.158 3.802 3.960 0.000 0.000 0.210 167 G HA3 -0.158 3.802 3.960 0.000 0.000 0.210 167 G C -0.169 174.725 174.900 -0.010 0.000 1.000 167 G CA -0.495 44.612 45.100 0.012 0.000 0.635 167 G HN 0.468 nan 8.290 nan 0.000 0.495 168 D N 0.643 121.017 120.400 -0.044 0.000 2.382 168 D HA 0.524 5.164 4.640 0.000 0.000 0.245 168 D C 0.309 176.540 176.300 -0.115 0.000 1.120 168 D CA 0.189 54.153 54.000 -0.060 0.000 0.890 168 D CB 1.970 42.742 40.800 -0.047 0.000 1.201 168 D HN 0.250 nan 8.370 nan 0.000 0.433 169 V N 2.018 121.842 119.914 -0.149 0.000 2.540 169 V HA 0.437 4.557 4.120 0.000 0.000 0.302 169 V C -0.149 175.848 176.094 -0.163 0.000 1.035 169 V CA -0.804 61.336 62.300 -0.266 0.000 0.873 169 V CB 2.149 33.749 31.823 -0.372 0.000 0.992 169 V HN 0.245 nan 8.190 nan 0.000 0.428 170 V N 3.899 123.721 119.914 -0.154 0.000 2.483 170 V HA 0.473 4.593 4.120 0.000 0.000 0.297 170 V C -0.282 175.764 176.094 -0.080 0.000 1.027 170 V CA -1.006 61.241 62.300 -0.088 0.000 0.855 170 V CB 1.931 33.721 31.823 -0.055 0.000 0.995 170 V HN 0.809 nan 8.190 nan 0.000 0.424 171 K N 3.782 124.148 120.400 -0.057 0.000 2.267 171 K HA 0.542 4.862 4.320 0.000 0.000 0.282 171 K C -0.943 175.640 176.600 -0.029 0.000 1.078 171 K CA -0.112 56.153 56.287 -0.037 0.000 0.903 171 K CB 1.092 33.576 32.500 -0.026 0.000 1.111 171 K HN 0.468 nan 8.250 nan 0.000 0.475 172 V N 7.119 127.018 119.914 -0.026 0.000 2.284 172 V HA 0.236 4.356 4.120 0.000 0.000 0.274 172 V C 0.336 176.418 176.094 -0.021 0.000 1.023 172 V CA -0.714 61.566 62.300 -0.032 0.000 0.808 172 V CB 0.363 32.154 31.823 -0.054 0.000 1.035 172 V HN 0.957 nan 8.190 nan 0.000 0.445 173 K N 2.755 123.147 120.400 -0.013 0.000 1.824 173 K HA -0.282 4.038 4.320 0.000 0.000 0.120 173 K C 1.021 177.626 176.600 0.009 0.000 1.268 173 K CA 2.086 58.372 56.287 -0.001 0.000 0.420 173 K CB -0.708 31.792 32.500 0.000 0.000 0.586 173 K HN 0.911 nan 8.250 nan 0.000 0.907 174 D N 1.552 121.963 120.400 0.018 0.000 2.349 174 D HA 0.049 4.689 4.640 0.000 0.000 0.224 174 D C 0.784 177.103 176.300 0.032 0.000 1.029 174 D CA 0.642 54.660 54.000 0.030 0.000 0.879 174 D CB -0.279 40.545 40.800 0.041 0.000 0.906 174 D HN 0.332 nan 8.370 nan 0.000 0.528 175 I N 1.145 121.727 120.570 0.021 0.000 2.312 175 I HA 0.103 4.273 4.170 0.000 0.000 0.291 175 I C 0.333 176.473 176.117 0.038 0.000 1.031 175 I CA -0.448 60.870 61.300 0.029 0.000 1.293 175 I CB 1.023 39.030 38.000 0.011 0.000 1.403 175 I HN -0.124 nan 8.210 nan 0.000 0.484 176 E N 7.805 128.040 120.200 0.059 0.000 2.014 176 E HA 0.355 4.706 4.350 0.000 0.000 0.275 176 E C -0.693 175.941 176.600 0.056 0.000 0.997 176 E CA -0.579 55.851 56.400 0.050 0.000 0.804 176 E CB 0.692 30.457 29.700 0.108 0.000 1.090 176 E HN 0.498 nan 8.360 nan 0.000 0.401 177 I N 4.511 125.054 120.570 -0.045 0.000 2.371 177 I HA 0.128 4.298 4.170 0.000 0.000 0.290 177 I C 0.235 176.216 176.117 -0.226 0.000 1.028 177 I CA -0.268 60.946 61.300 -0.143 0.000 1.345 177 I CB 0.570 38.489 38.000 -0.136 0.000 1.407 177 I HN 0.401 nan 8.210 nan 0.000 0.501 178 H N 5.655 124.567 119.070 -0.264 0.000 2.638 178 H HA 0.450 5.006 4.556 0.000 0.000 0.317 178 H C -0.349 174.830 175.328 -0.249 0.000 1.006 178 H CA -0.702 55.213 56.048 -0.223 0.000 1.222 178 H CB 1.788 31.381 29.762 -0.282 0.000 1.419 178 H HN 0.695 nan 8.280 nan 0.000 0.489 179 A N 5.636 128.390 122.820 -0.111 0.000 2.354 179 A HA 0.485 4.805 4.320 0.000 0.000 0.281 179 A C -0.154 177.291 177.584 -0.232 0.000 1.174 179 A CA -0.251 51.656 52.037 -0.217 0.000 0.828 179 A CB 0.120 19.027 19.000 -0.155 0.000 1.099 179 A HN 0.623 nan 8.150 nan 0.000 0.516 180 L N 1.282 122.289 121.223 -0.361 0.000 2.230 180 L HA 0.430 4.770 4.340 0.000 0.000 0.255 180 L C -0.293 176.395 176.870 -0.304 0.000 1.039 180 L CA -1.216 53.446 54.840 -0.297 0.000 0.846 180 L CB 1.262 43.004 42.059 -0.530 0.000 1.419 180 L HN 0.590 nan 8.230 nan 0.000 0.435 181 D N 0.933 121.245 120.400 -0.147 0.000 2.414 181 D HA 0.363 5.003 4.640 0.000 0.000 0.242 181 D C -0.380 175.479 176.300 -0.735 0.000 1.129 181 D CA 0.202 54.022 54.000 -0.300 0.000 0.885 181 D CB 1.666 42.377 40.800 -0.150 0.000 1.198 181 D HN 0.521 nan 8.370 nan 0.000 0.437 182 A N 1.794 124.131 122.820 -0.805 0.000 2.350 182 A HA 0.721 5.041 4.320 0.000 0.000 0.318 182 A C -1.198 175.833 177.584 -0.922 0.000 1.132 182 A CA -0.707 50.716 52.037 -1.022 0.000 0.811 182 A CB 0.945 19.604 19.000 -0.569 0.000 1.313 182 A HN 0.408 nan 8.150 nan 0.000 0.454 183 F N 0.284 120.157 119.950 -0.129 0.000 2.540 183 F HA 0.605 5.132 4.527 0.000 0.000 0.317 183 F C 0.189 175.962 175.800 -0.044 0.000 1.104 183 F CA -0.614 57.326 58.000 -0.100 0.000 0.913 183 F CB 2.114 41.055 39.000 -0.097 0.000 1.170 183 F HN 0.581 nan 8.300 nan 0.000 0.450 184 D N 0.253 120.690 120.400 0.062 0.000 2.756 184 D HA 0.308 4.948 4.640 0.000 0.000 0.148 184 D C 0.994 177.176 176.300 -0.197 0.000 1.444 184 D CA 0.379 54.321 54.000 -0.097 0.000 1.556 184 D CB 0.063 40.815 40.800 -0.081 0.000 1.646 184 D HN 0.465 nan 8.370 nan 0.000 0.205 207 D N 0.130 120.478 120.400 -0.086 0.000 2.289 207 D HA 0.133 4.773 4.640 0.000 0.000 0.207 207 D C 1.877 178.129 176.300 -0.079 0.000 0.966 207 D CA 0.503 54.458 54.000 -0.075 0.000 0.868 207 D CB 0.315 41.079 40.800 -0.060 0.000 0.943 207 D HN 0.282 nan 8.370 nan 0.000 0.514 208 R N 0.134 120.584 120.500 -0.082 0.000 2.080 208 R HA 0.286 4.626 4.340 0.000 0.000 0.222 208 R C 0.749 177.007 176.300 -0.069 0.000 1.107 208 R CA 0.643 56.703 56.100 -0.067 0.000 0.980 208 R CB 0.368 30.636 30.300 -0.054 0.000 0.879 208 R HN -0.051 nan 8.270 nan 0.000 0.439 209 A N 0.630 123.373 122.820 -0.128 0.000 2.539 209 A HA 0.608 4.928 4.320 0.000 0.000 0.296 209 A C -0.935 176.493 177.584 -0.260 0.000 1.073 209 A CA -0.699 51.232 52.037 -0.177 0.000 0.700 209 A CB 1.893 20.722 19.000 -0.285 0.000 1.296 209 A HN 0.007 nan 8.150 nan 0.000 0.405 210 V N -0.676 119.045 119.914 -0.322 0.000 3.049 210 V HA 0.717 4.837 4.120 0.000 0.000 0.309 210 V C -0.920 174.823 176.094 -0.585 0.000 1.148 210 V CA -1.220 60.798 62.300 -0.471 0.000 0.990 210 V CB 1.941 33.438 31.823 -0.543 0.000 1.039 210 V HN 0.752 nan 8.190 nan 0.000 0.430 211 N N 0.905 119.237 118.700 -0.613 0.000 2.489 211 N HA 0.685 5.425 4.740 0.000 0.000 0.284 211 N C -1.438 173.593 175.510 -0.797 0.000 1.158 211 N CA -0.264 52.427 53.050 -0.599 0.000 0.965 211 N CB 1.126 39.299 38.487 -0.523 0.000 1.195 211 N HN 0.787 nan 8.380 nan 0.000 0.506 212 Y N 0.126 120.123 120.300 -0.505 0.000 2.446 212 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 212 Y C -0.486 174.918 175.900 -0.825 0.000 0.984 212 Y CA -0.956 56.740 58.100 -0.673 0.000 1.058 212 Y CB 1.579 39.588 38.460 -0.751 0.000 1.220 212 Y HN 0.258 nan 8.280 nan 0.000 0.455 213 L N 4.175 125.035 121.223 -0.605 0.000 2.372 213 L HA 0.613 4.953 4.340 0.000 0.000 0.274 213 L C -1.965 174.616 176.870 -0.482 0.000 0.988 213 L CA -0.766 53.788 54.840 -0.476 0.000 0.833 213 L CB 0.310 42.139 42.059 -0.384 0.000 1.236 213 L HN 0.388 nan 8.230 nan 0.000 0.410 214 F N 4.344 124.215 119.950 -0.132 0.000 2.361 214 F HA 0.486 5.013 4.527 0.000 0.000 0.364 214 F C 0.436 176.124 175.800 -0.186 0.000 1.120 214 F CA -0.544 57.364 58.000 -0.153 0.000 1.102 214 F CB 0.903 39.766 39.000 -0.229 0.000 1.183 214 F HN 0.267 nan 8.300 nan 0.000 0.476 215 K N 2.452 122.880 120.400 0.046 0.000 2.211 215 K HA 0.509 4.829 4.320 0.000 0.000 0.275 215 K C 0.088 176.702 176.600 0.024 0.000 1.024 215 K CA -0.554 55.740 56.287 0.013 0.000 0.887 215 K CB 1.481 34.010 32.500 0.048 0.000 1.084 215 K HN 0.697 nan 8.250 nan 0.000 0.463 216 T N -0.791 113.765 114.554 0.004 0.000 2.916 216 T HA 0.351 4.701 4.350 0.000 0.000 0.292 216 T C -2.233 172.533 174.700 0.110 0.000 1.064 216 T CA -2.164 59.964 62.100 0.046 0.000 1.011 216 T CB 1.660 70.543 68.868 0.024 0.000 1.152 216 T HN 0.158 nan 8.240 nan 0.000 0.510 217 P HA 0.116 nan 4.420 nan 0.000 0.229 217 P C 1.307 178.707 177.300 0.166 0.000 1.150 217 P CA 0.740 63.913 63.100 0.121 0.000 0.765 217 P CB -0.236 31.521 31.700 0.096 0.000 0.783 218 G N -1.590 107.357 108.800 0.245 0.000 2.576 218 G HA2 0.442 4.402 3.960 0.000 0.000 0.210 218 G HA3 0.442 4.402 3.960 0.000 0.000 0.210 218 G C 0.580 175.801 174.900 0.535 0.000 1.143 218 G CA 0.628 45.935 45.100 0.344 0.000 0.819 218 G HN 0.523 nan 8.290 nan 0.000 0.534 219 G N -0.912 108.224 108.800 0.560 0.000 2.320 219 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 219 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 219 G C -0.979 173.992 174.900 0.118 0.000 1.306 219 G CA 0.224 45.622 45.100 0.496 0.000 0.836 219 G HN 0.887 nan 8.290 nan 0.000 0.517 220 S N -1.405 114.262 115.700 -0.055 0.000 2.621 220 S HA 0.840 5.310 4.470 0.000 0.000 0.302 220 S C -0.952 173.489 174.600 -0.264 0.000 1.093 220 S CA -0.770 57.318 58.200 -0.188 0.000 1.017 220 S CB 2.063 65.198 63.200 -0.109 0.000 1.077 220 S HN 1.746 nan 8.310 nan 0.000 0.517 221 L N 1.699 122.796 121.223 -0.210 0.000 2.482 221 L HA 0.524 4.864 4.340 0.000 0.000 0.269 221 L C -1.783 175.119 176.870 0.054 0.000 0.967 221 L CA -0.637 54.141 54.840 -0.103 0.000 0.851 221 L CB 1.512 43.464 42.059 -0.179 0.000 1.242 221 L HN 0.858 nan 8.230 nan 0.000 0.404 222 Y N 4.758 125.006 120.300 -0.088 0.000 2.327 222 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 222 Y C -0.609 175.311 175.900 0.034 0.000 1.035 222 Y CA 0.014 58.084 58.100 -0.049 0.000 1.165 222 Y CB 0.424 38.823 38.460 -0.101 0.000 1.181 222 Y HN 0.659 nan 8.280 nan 0.000 0.494 223 H N 4.835 123.763 119.070 -0.236 0.000 2.718 223 H HA 0.194 4.750 4.556 0.000 0.000 0.295 223 H C 0.238 175.533 175.328 -0.055 0.000 1.051 223 H CA 0.138 56.203 56.048 0.030 0.000 1.260 223 H CB 1.350 31.293 29.762 0.302 0.000 1.403 223 H HN 0.824 nan 8.280 nan 0.000 0.488 224 S N 2.489 118.289 115.700 0.167 0.000 2.603 224 S HA 0.139 4.609 4.470 0.000 0.000 0.220 224 S C 1.413 176.195 174.600 0.304 0.000 0.967 224 S CA 0.359 58.751 58.200 0.319 0.000 0.920 224 S CB 0.120 63.678 63.200 0.596 0.000 0.773 224 S HN 0.953 nan 8.310 nan 0.000 0.529 225 G N 2.301 111.373 108.800 0.452 0.000 2.596 225 G HA2 -0.367 3.593 3.960 0.000 0.000 0.304 225 G HA3 -0.367 3.593 3.960 0.000 0.000 0.304 225 G C -0.001 175.125 174.900 0.376 0.000 1.189 225 G CA 0.573 45.968 45.100 0.493 0.000 0.986 225 G HN 0.561 nan 8.290 nan 0.000 0.548 226 D N 1.083 121.598 120.400 0.191 0.000 2.892 226 D HA 0.504 5.144 4.640 0.000 0.000 0.291 226 D C 0.429 176.714 176.300 -0.026 0.000 1.341 226 D CA 0.335 54.422 54.000 0.144 0.000 0.844 226 D CB -0.231 40.708 40.800 0.231 0.000 1.093 226 D HN 0.366 nan 8.370 nan 0.000 0.480 227 S N 0.191 115.942 115.700 0.085 0.000 2.545 227 S HA 0.226 4.696 4.470 0.000 0.000 0.275 227 S C -0.014 174.754 174.600 0.280 0.000 1.299 227 S CA -0.456 57.851 58.200 0.179 0.000 1.048 227 S CB 0.545 63.893 63.200 0.247 0.000 0.938 227 S HN 0.359 nan 8.310 nan 0.000 0.496 228 H N 0.486 119.704 119.070 0.247 0.000 2.671 228 H HA 0.177 4.733 4.556 0.000 0.000 0.372 228 H C -0.280 175.256 175.328 0.346 0.000 1.227 228 H CA -0.012 56.192 56.048 0.259 0.000 1.426 228 H CB 0.179 30.044 29.762 0.172 0.000 1.480 228 H HN 0.621 nan 8.280 nan 0.000 0.611 229 Y N 0.598 121.100 120.300 0.336 0.000 2.511 229 Y HA 0.228 4.778 4.550 0.000 0.000 0.332 229 Y C 0.247 176.152 175.900 0.009 0.000 1.177 229 Y CA 0.487 58.765 58.100 0.297 0.000 1.422 229 Y CB 0.431 39.013 38.460 0.203 0.000 1.271 229 Y HN 0.511 nan 8.280 nan 0.000 0.550 230 S N 3.609 118.711 115.700 -0.996 0.000 2.588 230 S HA 0.315 4.785 4.470 0.000 0.000 0.275 230 S C 0.198 174.166 174.600 -1.052 0.000 1.130 230 S CA -0.952 56.638 58.200 -1.017 0.000 0.855 230 S CB 1.014 63.333 63.200 -1.469 0.000 1.116 230 S HN 0.819 nan 8.310 nan 0.000 0.472 231 N N 1.075 119.401 118.700 -0.624 0.000 2.381 231 N HA -0.042 4.698 4.740 0.000 0.000 0.182 231 N C 0.724 175.903 175.510 -0.551 0.000 1.025 231 N CA 1.167 53.917 53.050 -0.501 0.000 0.888 231 N CB -0.408 37.815 38.487 -0.439 0.000 0.965 231 N HN 0.634 nan 8.380 nan 0.000 0.438 232 Y N -0.522 119.439 120.300 -0.564 0.000 2.632 232 Y HA -0.037 4.513 4.550 0.000 0.000 0.301 232 Y C 1.350 176.977 175.900 -0.455 0.000 1.172 232 Y CA 0.174 58.010 58.100 -0.441 0.000 1.328 232 Y CB -0.382 37.926 38.460 -0.253 0.000 1.016 232 Y HN 0.036 nan 8.280 nan 0.000 0.529 233 Y N -0.598 119.540 120.300 -0.270 0.000 2.224 233 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 233 Y C 2.444 178.262 175.900 -0.136 0.000 1.146 233 Y CA 0.752 58.775 58.100 -0.129 0.000 1.182 233 Y CB -0.826 37.480 38.460 -0.256 0.000 0.983 233 Y HN 0.129 nan 8.280 nan 0.000 0.524 234 A N -0.197 122.608 122.820 -0.024 0.000 1.969 234 A HA -0.191 4.129 4.320 0.000 0.000 0.218 234 A C 2.289 179.851 177.584 -0.037 0.000 1.169 234 A CA 1.603 53.623 52.037 -0.028 0.000 0.635 234 A CB -0.555 18.410 19.000 -0.058 0.000 0.810 234 A HN 0.394 nan 8.150 nan 0.000 0.445 235 K N -0.758 119.581 120.400 -0.102 0.000 2.009 235 K HA -0.225 4.095 4.320 0.000 0.000 0.210 235 K C 1.835 178.453 176.600 0.030 0.000 1.049 235 K CA 1.931 58.174 56.287 -0.073 0.000 0.929 235 K CB -0.339 32.102 32.500 -0.099 0.000 0.714 235 K HN 0.759 nan 8.250 nan 0.000 0.440 236 H N -1.580 117.596 119.070 0.177 0.000 2.421 236 H HA -0.064 4.492 4.556 0.000 0.000 0.298 236 H C 2.008 177.449 175.328 0.187 0.000 1.087 236 H CA 0.805 57.005 56.048 0.255 0.000 1.330 236 H CB -0.065 29.854 29.762 0.261 0.000 1.388 236 H HN 0.417 nan 8.280 nan 0.000 0.526 237 G N 0.413 109.319 108.800 0.176 0.000 2.448 237 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 237 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 237 G C 1.506 176.447 174.900 0.069 0.000 1.135 237 G CA 0.598 45.750 45.100 0.086 0.000 0.784 237 G HN 0.323 nan 8.290 nan 0.000 0.543 238 N N 0.652 119.384 118.700 0.054 0.000 2.251 238 N HA -0.005 4.735 4.740 0.000 0.000 0.181 238 N C 2.058 177.556 175.510 -0.019 0.000 1.019 238 N CA 0.756 53.815 53.050 0.016 0.000 0.862 238 N CB -0.147 38.341 38.487 0.002 0.000 0.992 238 N HN 0.450 nan 8.380 nan 0.000 0.429 239 E N -0.465 119.710 120.200 -0.042 0.000 2.158 239 E HA -0.028 4.322 4.350 0.000 0.000 0.191 239 E C -0.212 176.097 176.600 -0.485 0.000 0.982 239 E CA 0.759 57.002 56.400 -0.261 0.000 0.823 239 E CB 0.140 29.646 29.700 -0.323 0.000 0.766 239 E HN 0.517 nan 8.360 nan 0.000 0.468 240 H N -0.858 118.227 119.070 0.024 0.000 2.865 240 H HA 0.184 4.740 4.556 0.000 0.000 0.372 240 H C -0.747 174.576 175.328 -0.009 0.000 1.173 240 H CA -1.013 55.024 56.048 -0.019 0.000 1.147 240 H CB 0.981 30.703 29.762 -0.065 0.000 1.805 240 H HN -0.087 nan 8.280 nan 0.000 0.553 241 Q N 1.524 121.387 119.800 0.104 0.000 2.267 241 Q HA 0.528 4.868 4.340 0.000 0.000 0.255 241 Q C -1.070 174.944 176.000 0.023 0.000 0.923 241 Q CA -0.327 55.509 55.803 0.056 0.000 0.925 241 Q CB 1.045 29.813 28.738 0.051 0.000 1.195 241 Q HN 0.521 nan 8.270 nan 0.000 0.417 242 I N 2.952 123.512 120.570 -0.016 0.000 2.465 242 I HA 0.214 4.384 4.170 0.000 0.000 0.291 242 I C -0.148 175.863 176.117 -0.177 0.000 1.014 242 I CA -0.600 60.652 61.300 -0.081 0.000 1.093 242 I CB 1.958 39.914 38.000 -0.075 0.000 1.267 242 I HN 0.789 nan 8.210 nan 0.000 0.431 243 D N 3.709 123.913 120.400 -0.327 0.000 2.527 243 D HA 0.129 4.769 4.640 0.000 0.000 0.249 243 D C 0.201 176.110 176.300 -0.652 0.000 1.029 243 D CA 1.284 54.870 54.000 -0.690 0.000 0.951 243 D CB 0.511 40.509 40.800 -1.337 0.000 1.093 243 D HN 0.132 nan 8.370 nan 0.000 0.464 244 V N 1.027 120.630 119.914 -0.519 0.000 2.459 244 V HA 0.670 4.790 4.120 0.000 0.000 0.295 244 V C -0.322 175.595 176.094 -0.295 0.000 1.029 244 V CA -0.857 61.190 62.300 -0.422 0.000 0.874 244 V CB 1.510 33.086 31.823 -0.411 0.000 0.985 244 V HN 0.207 nan 8.190 nan 0.000 0.438 245 A N 5.887 128.507 122.820 -0.333 0.000 2.330 245 A HA 0.873 5.193 4.320 0.000 0.000 0.313 245 A C -0.959 176.413 177.584 -0.353 0.000 1.124 245 A CA -0.523 51.359 52.037 -0.259 0.000 0.774 245 A CB 0.858 19.659 19.000 -0.331 0.000 1.198 245 A HN 0.797 nan 8.150 nan 0.000 0.465 246 L N 2.482 123.498 121.223 -0.345 0.000 2.282 246 L HA 0.670 5.010 4.340 0.000 0.000 0.288 246 L C 0.687 177.278 176.870 -0.465 0.000 1.033 246 L CA -0.342 54.081 54.840 -0.695 0.000 0.807 246 L CB 1.957 43.285 42.059 -1.219 0.000 1.209 246 L HN 0.801 nan 8.230 nan 0.000 0.423 247 G N 0.672 109.273 108.800 -0.332 0.000 2.513 247 G HA2 0.349 4.309 3.960 0.000 0.000 0.317 247 G HA3 0.349 4.309 3.960 0.000 0.000 0.317 247 G C -0.860 174.287 174.900 0.413 0.000 1.277 247 G CA -0.374 44.763 45.100 0.063 0.000 0.955 247 G HN 0.407 nan 8.290 nan 0.000 0.484 248 S N 1.196 117.207 115.700 0.517 0.000 2.437 248 S HA 0.281 4.751 4.470 0.000 0.000 0.304 248 S C -0.569 174.247 174.600 0.359 0.000 1.167 248 S CA -0.440 58.044 58.200 0.472 0.000 1.106 248 S CB -0.506 62.860 63.200 0.278 0.000 1.099 248 S HN 0.458 nan 8.310 nan 0.000 0.524 249 Y N 3.809 124.286 120.300 0.295 0.000 2.496 249 Y HA 0.751 5.302 4.550 0.000 0.000 0.331 249 Y C 0.308 176.357 175.900 0.249 0.000 1.140 249 Y CA 0.040 58.270 58.100 0.216 0.000 1.166 249 Y CB 1.586 40.148 38.460 0.169 0.000 1.249 249 Y HN 0.731 nan 8.280 nan 0.000 0.479 250 G N 2.918 111.419 108.800 -0.498 0.000 2.340 250 G HA2 0.272 4.232 3.960 0.000 0.000 0.298 250 G HA3 0.272 4.232 3.960 0.000 0.000 0.298 250 G C -2.073 172.702 174.900 -0.210 0.000 1.498 250 G CA -1.142 43.819 45.100 -0.232 0.000 0.847 250 G HN 0.553 nan 8.290 nan 0.000 0.594 251 E N 0.946 121.128 120.200 -0.030 0.000 2.089 251 E HA 0.286 4.636 4.350 0.000 0.000 0.284 251 E C 0.239 176.794 176.600 -0.074 0.000 1.023 251 E CA -0.523 55.846 56.400 -0.052 0.000 0.819 251 E CB 0.174 29.848 29.700 -0.043 0.000 1.076 251 E HN 0.360 nan 8.360 nan 0.000 0.396 252 N N 6.010 124.684 118.700 -0.044 0.000 2.452 252 N HA 0.098 4.838 4.740 0.000 0.000 0.266 252 N C -2.228 173.154 175.510 -0.213 0.000 1.209 252 N CA -0.900 52.091 53.050 -0.099 0.000 0.929 252 N CB 0.518 39.021 38.487 0.026 0.000 1.063 252 N HN 0.351 nan 8.380 nan 0.000 0.472 253 P HA -0.001 nan 4.420 nan 0.000 0.267 253 P C 0.228 177.452 177.300 -0.127 0.000 1.200 253 P CA -0.133 62.810 63.100 -0.263 0.000 0.772 253 P CB 0.636 32.141 31.700 -0.326 0.000 0.855 254 R N 2.127 122.577 120.500 -0.085 0.000 2.488 254 R HA 0.156 4.496 4.340 0.000 0.000 0.317 254 R C 0.967 177.248 176.300 -0.031 0.000 0.941 254 R CA 1.319 57.393 56.100 -0.044 0.000 1.076 254 R CB -1.214 29.067 30.300 -0.031 0.000 0.917 254 R HN 0.864 nan 8.270 nan 0.000 0.407 255 G N 3.655 112.447 108.800 -0.013 0.000 2.141 255 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 255 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 255 G C -0.292 174.615 174.900 0.012 0.000 0.982 255 G CA 0.021 45.122 45.100 0.001 0.000 0.662 255 G HN 0.531 nan 8.290 nan 0.000 0.527 256 I N 0.635 121.212 120.570 0.012 0.000 2.646 256 I HA 0.682 4.852 4.170 0.000 0.000 0.299 256 I C -0.063 176.108 176.117 0.089 0.000 1.036 256 I CA -0.527 60.803 61.300 0.049 0.000 1.074 256 I CB 2.530 40.554 38.000 0.040 0.000 1.258 256 I HN 0.002 nan 8.210 nan 0.000 0.430 257 T N 3.561 118.200 114.554 0.142 0.000 3.068 257 T HA 0.282 4.632 4.350 0.000 0.000 0.364 257 T C -0.216 174.653 174.700 0.281 0.000 1.161 257 T CA -0.256 61.961 62.100 0.194 0.000 1.155 257 T CB 0.772 69.755 68.868 0.192 0.000 1.060 257 T HN 0.604 nan 8.240 nan 0.000 0.513 258 D N 1.251 121.763 120.400 0.187 0.000 2.399 258 D HA 0.170 4.811 4.640 0.000 0.000 0.269 258 D C 0.273 176.424 176.300 -0.248 0.000 1.105 258 D CA 0.361 54.368 54.000 0.012 0.000 0.844 258 D CB 0.608 41.449 40.800 0.069 0.000 1.372 258 D HN 0.131 nan 8.370 nan 0.000 0.517 259 K N 0.401 120.755 120.400 -0.077 0.000 2.340 259 K HA 0.431 4.751 4.320 0.000 0.000 0.244 259 K C -0.260 176.344 176.600 0.007 0.000 0.973 259 K CA -0.655 55.574 56.287 -0.098 0.000 0.828 259 K CB 1.936 34.407 32.500 -0.048 0.000 1.226 259 K HN 0.045 nan 8.250 nan 0.000 0.437 260 M N 1.343 120.988 119.600 0.075 0.000 2.241 260 M HA 0.088 4.568 4.480 0.000 0.000 0.335 260 M C 0.922 177.344 176.300 0.203 0.000 1.122 260 M CA -0.036 55.362 55.300 0.163 0.000 1.164 260 M CB 0.759 33.492 32.600 0.221 0.000 1.459 260 M HN 0.706 nan 8.290 nan 0.000 0.461 261 T N -1.568 113.096 114.554 0.184 0.000 2.824 261 T HA 0.215 4.565 4.350 0.000 0.000 0.277 261 T C 1.208 176.107 174.700 0.332 0.000 0.975 261 T CA -0.370 61.859 62.100 0.214 0.000 0.966 261 T CB 0.823 69.765 68.868 0.124 0.000 1.054 261 T HN 0.759 nan 8.240 nan 0.000 0.533 262 S N 0.589 116.522 115.700 0.389 0.000 2.382 262 S HA -0.097 4.373 4.470 0.000 0.000 0.228 262 S C 2.367 177.022 174.600 0.091 0.000 1.027 262 S CA 0.691 59.023 58.200 0.221 0.000 0.991 262 S CB -1.214 62.110 63.200 0.207 0.000 0.823 262 S HN 1.008 nan 8.310 nan 0.000 0.469 263 A N 2.283 125.156 122.820 0.088 0.000 1.930 263 A HA -0.071 4.249 4.320 0.000 0.000 0.217 263 A C 1.942 179.503 177.584 -0.039 0.000 1.175 263 A CA 1.478 53.541 52.037 0.044 0.000 0.627 263 A CB -0.741 18.280 19.000 0.034 0.000 0.815 263 A HN 0.431 nan 8.150 nan 0.000 0.443 264 D N -0.323 120.040 120.400 -0.061 0.000 2.117 264 D HA -0.139 4.501 4.640 0.000 0.000 0.197 264 D C 1.964 178.190 176.300 -0.124 0.000 0.987 264 D CA 1.115 55.008 54.000 -0.178 0.000 0.829 264 D CB -0.292 40.486 40.800 -0.036 0.000 0.961 264 D HN 0.254 nan 8.370 nan 0.000 0.460 265 M N 0.110 119.679 119.600 -0.052 0.000 2.149 265 M HA -0.106 4.374 4.480 0.000 0.000 0.261 265 M C 2.344 178.511 176.300 -0.222 0.000 1.064 265 M CA 0.912 56.134 55.300 -0.131 0.000 1.102 265 M CB -0.784 31.718 32.600 -0.162 0.000 1.369 265 M HN 0.090 nan 8.290 nan 0.000 0.408 266 L N -1.081 120.075 121.223 -0.112 0.000 2.072 266 L HA -0.167 4.173 4.340 0.000 0.000 0.205 266 L C 2.591 179.376 176.870 -0.141 0.000 1.079 266 L CA 0.958 55.767 54.840 -0.052 0.000 0.752 266 L CB -0.540 41.604 42.059 0.141 0.000 0.906 266 L HN 0.272 nan 8.230 nan 0.000 0.436 267 R N -0.459 119.974 120.500 -0.112 0.000 2.092 267 R HA -0.149 4.191 4.340 0.000 0.000 0.231 267 R C 2.301 178.600 176.300 -0.001 0.000 1.119 267 R CA 1.274 57.331 56.100 -0.073 0.000 0.970 267 R CB -0.284 29.813 30.300 -0.338 0.000 0.864 267 R HN 0.321 nan 8.270 nan 0.000 0.440 268 M N 0.176 119.724 119.600 -0.087 0.000 2.086 268 M HA -0.105 4.375 4.480 0.000 0.000 0.261 268 M C 2.037 178.051 176.300 -0.477 0.000 1.067 268 M CA 2.147 57.273 55.300 -0.290 0.000 1.116 268 M CB -0.342 31.970 32.600 -0.479 0.000 1.348 268 M HN 0.311 nan 8.290 nan 0.000 0.407 269 G N -0.472 107.916 108.800 -0.687 0.000 2.422 269 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 269 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 269 G C 1.335 175.860 174.900 -0.625 0.000 1.140 269 G CA 0.849 45.318 45.100 -1.052 0.000 0.775 269 G HN 0.639 nan 8.290 nan 0.000 0.545 270 E N 0.310 120.356 120.200 -0.256 0.000 2.072 270 E HA 0.027 4.377 4.350 0.000 0.000 0.190 270 E C 2.761 179.402 176.600 0.068 0.000 0.982 270 E CA 0.777 57.268 56.400 0.151 0.000 0.803 270 E CB -0.140 29.752 29.700 0.319 0.000 0.755 270 E HN 0.329 nan 8.360 nan 0.000 0.453 271 A N 0.753 123.580 122.820 0.012 0.000 1.968 271 A HA -0.057 4.263 4.320 0.000 0.000 0.217 271 A C 2.014 179.583 177.584 -0.024 0.000 1.169 271 A CA 0.735 52.788 52.037 0.027 0.000 0.638 271 A CB -0.312 18.733 19.000 0.076 0.000 0.812 271 A HN 0.276 nan 8.150 nan 0.000 0.446 272 L N -1.266 119.879 121.223 -0.130 0.000 2.591 272 L HA 0.069 4.409 4.340 0.000 0.000 0.228 272 L C 0.108 176.922 176.870 -0.093 0.000 1.133 272 L CA 0.225 54.969 54.840 -0.161 0.000 0.880 272 L CB -0.594 41.238 42.059 -0.377 0.000 1.033 272 L HN 0.488 nan 8.230 nan 0.000 0.450 273 N N -0.230 118.446 118.700 -0.040 0.000 2.708 273 N HA -0.198 4.542 4.740 0.000 0.000 0.249 273 N C 0.300 175.812 175.510 0.004 0.000 1.097 273 N CA 0.375 53.441 53.050 0.027 0.000 0.710 273 N CB -0.741 37.773 38.487 0.044 0.000 1.032 273 N HN 0.485 nan 8.380 nan 0.000 0.551 274 A N 0.186 122.957 122.820 -0.082 0.000 2.327 274 A HA 0.287 4.607 4.320 0.000 0.000 0.255 274 A C 1.292 178.887 177.584 0.018 0.000 1.099 274 A CA 0.187 52.149 52.037 -0.125 0.000 0.801 274 A CB 0.516 19.346 19.000 -0.283 0.000 1.062 274 A HN 0.179 nan 8.150 nan 0.000 0.496 275 K N -0.714 119.676 120.400 -0.018 0.000 2.365 275 K HA 0.248 4.568 4.320 0.000 0.000 0.195 275 K C -0.494 176.177 176.600 0.118 0.000 1.079 275 K CA 0.668 57.033 56.287 0.131 0.000 0.979 275 K CB 0.620 33.260 32.500 0.233 0.000 0.929 275 K HN 0.440 nan 8.250 nan 0.000 0.523 276 V N 1.766 121.645 119.914 -0.060 0.000 2.638 276 V HA 0.337 4.457 4.120 0.000 0.000 0.306 276 V C -0.622 175.304 176.094 -0.280 0.000 1.052 276 V CA -1.001 61.218 62.300 -0.134 0.000 0.885 276 V CB 2.425 34.116 31.823 -0.219 0.000 0.999 276 V HN -0.262 nan 8.190 nan 0.000 0.424 277 V N 5.886 125.642 119.914 -0.264 0.000 2.409 277 V HA 0.560 4.680 4.120 0.000 0.000 0.291 277 V C -0.403 175.513 176.094 -0.297 0.000 1.020 277 V CA -0.310 61.766 62.300 -0.372 0.000 0.848 277 V CB 1.659 33.177 31.823 -0.508 0.000 0.990 277 V HN 0.711 nan 8.190 nan 0.000 0.430 278 I N 7.558 127.913 120.570 -0.358 0.000 2.418 278 I HA 0.435 4.605 4.170 0.000 0.000 0.287 278 I C -2.412 173.530 176.117 -0.290 0.000 1.008 278 I CA -2.085 59.035 61.300 -0.301 0.000 1.104 278 I CB 2.808 40.551 38.000 -0.428 0.000 1.264 278 I HN 0.406 nan 8.210 nan 0.000 0.438 279 P HA 0.288 nan 4.420 nan 0.000 0.278 279 P C -1.145 176.303 177.300 0.246 0.000 1.238 279 P CA 0.120 63.236 63.100 0.027 0.000 0.794 279 P CB 0.752 32.360 31.700 -0.153 0.000 0.955 280 F N -0.936 119.130 119.950 0.194 0.000 2.754 280 F HA 0.514 5.041 4.527 0.000 0.000 0.320 280 F C 0.807 176.874 175.800 0.444 0.000 1.156 280 F CA -1.161 56.910 58.000 0.119 0.000 0.950 280 F CB 1.003 39.778 39.000 -0.376 0.000 1.388 280 F HN 0.392 nan 8.300 nan 0.000 0.485 281 H N 0.717 119.921 119.070 0.223 0.000 4.339 281 H HA -0.215 4.341 4.556 0.000 0.000 0.128 281 H C 1.392 176.785 175.328 0.108 0.000 0.719 281 H CA 2.140 58.191 56.048 0.005 0.000 1.252 281 H CB -1.641 28.065 29.762 -0.092 0.000 0.741 281 H HN 0.908 nan 8.280 nan 0.000 0.528 282 H N 0.942 120.283 119.070 0.452 0.000 2.529 282 H HA 0.008 4.564 4.556 0.000 0.000 0.277 282 H C 1.611 177.124 175.328 0.308 0.000 0.999 282 H CA 1.091 57.352 56.048 0.354 0.000 1.256 282 H CB -0.050 29.963 29.762 0.418 0.000 1.402 282 H HN 0.621 nan 8.280 nan 0.000 0.566 283 D N 1.256 121.580 120.400 -0.126 0.000 2.183 283 D HA -0.124 4.516 4.640 0.000 0.000 0.203 283 D C 2.005 178.228 176.300 -0.127 0.000 0.969 283 D CA 0.350 54.259 54.000 -0.152 0.000 0.842 283 D CB -0.344 40.221 40.800 -0.392 0.000 0.957 283 D HN 0.407 nan 8.370 nan 0.000 0.484 284 I N -0.883 119.577 120.570 -0.183 0.000 2.480 284 I HA 0.079 4.249 4.170 0.000 0.000 0.251 284 I C 0.110 175.970 176.117 -0.429 0.000 1.124 284 I CA 0.301 61.332 61.300 -0.448 0.000 1.444 284 I CB 0.212 37.765 38.000 -0.745 0.000 1.098 284 I HN -0.053 nan 8.210 nan 0.000 0.428 285 W N 0.498 121.888 121.300 0.150 0.000 2.429 285 W HA 0.280 4.940 4.660 0.000 0.000 0.314 285 W C 1.817 178.464 176.519 0.213 0.000 1.062 285 W CA -0.264 57.199 57.345 0.198 0.000 1.211 285 W CB 1.275 30.893 29.460 0.263 0.000 1.305 285 W HN -0.007 nan 8.180 nan 0.000 0.476 286 S N 1.063 117.032 115.700 0.450 0.000 2.365 286 S HA -0.350 4.120 4.470 0.000 0.000 0.225 286 S C 1.563 176.309 174.600 0.243 0.000 1.039 286 S CA 1.961 60.330 58.200 0.281 0.000 1.033 286 S CB -0.515 62.820 63.200 0.226 0.000 0.887 286 S HN 0.691 nan 8.310 nan 0.000 0.447 287 N N 1.004 119.855 118.700 0.252 0.000 2.512 287 N HA -0.037 4.703 4.740 0.000 0.000 0.183 287 N C 0.628 176.101 175.510 -0.061 0.000 1.073 287 N CA 0.718 53.809 53.050 0.070 0.000 0.911 287 N CB -0.718 37.762 38.487 -0.011 0.000 0.964 287 N HN 0.571 nan 8.380 nan 0.000 0.447 288 F N 0.764 120.808 119.950 0.157 0.000 2.639 288 F HA 0.243 4.770 4.527 0.000 0.000 0.302 288 F C 0.977 176.846 175.800 0.116 0.000 1.097 288 F CA -0.780 57.293 58.000 0.121 0.000 1.294 288 F CB 0.054 39.153 39.000 0.164 0.000 1.027 288 F HN -0.029 nan 8.300 nan 0.000 0.550 289 Q N 2.415 122.362 119.800 0.246 0.000 2.362 289 Q HA 0.230 4.570 4.340 0.000 0.000 0.305 289 Q C -0.523 175.569 176.000 0.153 0.000 1.120 289 Q CA 0.039 55.964 55.803 0.204 0.000 1.011 289 Q CB 0.473 29.307 28.738 0.160 0.000 1.048 289 Q HN 0.361 nan 8.270 nan 0.000 0.386 290 A N 4.212 127.142 122.820 0.182 0.000 2.386 290 A HA 0.393 4.714 4.320 0.000 0.000 0.308 290 A C -1.220 176.490 177.584 0.211 0.000 1.128 290 A CA -0.790 51.311 52.037 0.107 0.000 0.789 290 A CB 1.677 20.585 19.000 -0.154 0.000 1.325 290 A HN 0.803 nan 8.150 nan 0.000 0.437 291 D N 1.141 121.666 120.400 0.208 0.000 2.412 291 D HA 0.411 5.051 4.640 0.000 0.000 0.224 291 D C -1.543 174.920 176.300 0.271 0.000 1.093 291 D CA -1.896 52.234 54.000 0.216 0.000 0.850 291 D CB 1.254 42.147 40.800 0.154 0.000 1.046 291 D HN 0.140 nan 8.370 nan 0.000 0.507 292 P HA -0.141 nan 4.420 nan 0.000 0.228 292 P C 0.987 178.263 177.300 -0.039 0.000 1.151 292 P CA 0.604 63.691 63.100 -0.022 0.000 0.770 292 P CB 0.471 32.122 31.700 -0.082 0.000 0.786 293 Q N 0.401 120.229 119.800 0.048 0.000 2.291 293 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 293 Q C 1.967 177.997 176.000 0.051 0.000 0.970 293 Q CA 1.044 56.871 55.803 0.040 0.000 0.876 293 Q CB -0.308 28.464 28.738 0.057 0.000 0.935 293 Q HN 0.506 nan 8.270 nan 0.000 0.455 294 E N 0.454 120.702 120.200 0.080 0.000 2.058 294 E HA -0.185 4.165 4.350 0.000 0.000 0.194 294 E C 2.047 178.691 176.600 0.072 0.000 0.997 294 E CA 1.036 57.495 56.400 0.099 0.000 0.801 294 E CB -0.213 29.587 29.700 0.166 0.000 0.746 294 E HN 0.351 nan 8.360 nan 0.000 0.450 295 I N 0.695 121.258 120.570 -0.012 0.000 2.151 295 I HA -0.316 3.854 4.170 0.000 0.000 0.243 295 I C 2.642 178.818 176.117 0.098 0.000 1.080 295 I CA 1.256 62.539 61.300 -0.027 0.000 1.339 295 I CB -0.261 37.609 38.000 -0.218 0.000 1.039 295 I HN 0.009 nan 8.210 nan 0.000 0.409 296 R N 1.093 121.632 120.500 0.065 0.000 2.066 296 R HA -0.100 4.240 4.340 0.000 0.000 0.232 296 R C 2.080 178.507 176.300 0.211 0.000 1.131 296 R CA 1.607 57.782 56.100 0.125 0.000 0.955 296 R CB -0.844 29.471 30.300 0.025 0.000 0.851 296 R HN 0.159 nan 8.270 nan 0.000 0.432 297 V N 0.836 120.829 119.914 0.133 0.000 2.343 297 V HA -0.223 3.897 4.120 0.000 0.000 0.247 297 V C 2.370 178.548 176.094 0.139 0.000 1.051 297 V CA 1.903 64.273 62.300 0.116 0.000 1.036 297 V CB -0.468 31.402 31.823 0.079 0.000 0.654 297 V HN 0.316 nan 8.190 nan 0.000 0.451 298 L N -1.680 119.637 121.223 0.157 0.000 2.056 298 L HA -0.207 4.133 4.340 0.000 0.000 0.207 298 L C 2.315 179.319 176.870 0.224 0.000 1.078 298 L CA 2.122 57.059 54.840 0.161 0.000 0.749 298 L CB -0.492 41.662 42.059 0.158 0.000 0.901 298 L HN 0.541 nan 8.230 nan 0.000 0.433 299 W N 1.293 122.658 121.300 0.108 0.000 2.321 299 W HA -0.235 4.425 4.660 0.000 0.000 0.306 299 W C 2.499 179.076 176.519 0.096 0.000 1.217 299 W CA 1.570 59.004 57.345 0.148 0.000 1.257 299 W CB 0.047 29.582 29.460 0.125 0.000 1.145 299 W HN 0.057 nan 8.180 nan 0.000 0.509 300 E N -0.142 120.199 120.200 0.235 0.000 2.118 300 E HA -0.243 4.107 4.350 0.000 0.000 0.195 300 E C 2.101 178.637 176.600 -0.106 0.000 0.992 300 E CA 1.929 58.339 56.400 0.017 0.000 0.804 300 E CB -0.815 28.948 29.700 0.105 0.000 0.741 300 E HN 0.497 nan 8.360 nan 0.000 0.458 301 M N -0.077 119.497 119.600 -0.045 0.000 2.236 301 M HA -0.082 4.398 4.480 0.000 0.000 0.266 301 M C 2.005 178.224 176.300 -0.134 0.000 1.070 301 M CA 1.232 56.492 55.300 -0.066 0.000 1.137 301 M CB -0.016 32.575 32.600 -0.015 0.000 1.378 301 M HN -0.084 nan 8.290 nan 0.000 0.426 302 K N 0.445 120.748 120.400 -0.162 0.000 2.284 302 K HA -0.019 4.301 4.320 0.000 0.000 0.198 302 K C 1.882 178.167 176.600 -0.525 0.000 1.048 302 K CA 0.495 56.621 56.287 -0.268 0.000 0.987 302 K CB 0.097 32.528 32.500 -0.114 0.000 0.800 302 K HN 0.294 nan 8.250 nan 0.000 0.486 303 K N 1.309 121.340 120.400 -0.616 0.000 2.074 303 K HA -0.203 4.117 4.320 0.000 0.000 0.209 303 K C 1.084 177.354 176.600 -0.550 0.000 1.048 303 K CA 2.076 57.886 56.287 -0.796 0.000 0.926 303 K CB -0.098 31.612 32.500 -1.317 0.000 0.713 303 K HN -0.014 nan 8.250 nan 0.000 0.444 304 D N 0.509 120.665 120.400 -0.406 0.000 2.120 304 D HA -0.085 4.555 4.640 0.000 0.000 0.202 304 D C 2.170 178.320 176.300 -0.250 0.000 0.972 304 D CA 0.831 54.667 54.000 -0.273 0.000 0.837 304 D CB -0.155 40.525 40.800 -0.201 0.000 0.989 304 D HN 0.281 nan 8.370 nan 0.000 0.469 305 R N 0.159 120.505 120.500 -0.258 0.000 2.096 305 R HA -0.098 4.242 4.340 0.000 0.000 0.235 305 R C 1.545 177.694 176.300 -0.252 0.000 1.127 305 R CA 0.889 56.860 56.100 -0.215 0.000 0.968 305 R CB 0.028 30.215 30.300 -0.188 0.000 0.861 305 R HN 0.043 nan 8.270 nan 0.000 0.440 306 L N 0.581 121.562 121.223 -0.403 0.000 2.607 306 L HA 0.181 4.521 4.340 0.000 0.000 0.228 306 L C 0.269 176.888 176.870 -0.419 0.000 1.123 306 L CA 0.731 55.289 54.840 -0.469 0.000 0.890 306 L CB 0.047 41.630 42.059 -0.793 0.000 1.103 306 L HN 0.057 nan 8.230 nan 0.000 0.468 307 K N -0.486 119.699 120.400 -0.359 0.000 3.077 307 K HA -0.246 4.074 4.320 0.000 0.000 0.264 307 K C -0.755 175.785 176.600 -0.100 0.000 1.008 307 K CA 0.210 56.378 56.287 -0.199 0.000 0.740 307 K CB -1.535 30.902 32.500 -0.104 0.000 1.273 307 K HN 0.040 nan 8.250 nan 0.000 0.477 308 Y N 0.113 120.295 120.300 -0.197 0.000 2.810 308 Y HA 0.034 4.584 4.550 0.000 0.000 0.332 308 Y C 1.819 177.638 175.900 -0.134 0.000 1.243 308 Y CA 0.696 58.653 58.100 -0.239 0.000 1.537 308 Y CB 0.506 38.598 38.460 -0.613 0.000 1.265 308 Y HN 0.294 nan 8.280 nan 0.000 0.572 309 G N 3.631 112.551 108.800 0.199 0.000 3.284 309 G HA2 0.247 4.207 3.960 0.000 0.000 0.236 309 G HA3 0.247 4.207 3.960 0.000 0.000 0.236 309 G C -0.395 174.661 174.900 0.260 0.000 1.158 309 G CA -0.105 45.112 45.100 0.195 0.000 0.774 309 G HN 0.463 nan 8.290 nan 0.000 0.545 310 F N -1.395 118.698 119.950 0.238 0.000 2.620 310 F HA 0.837 5.364 4.527 0.000 0.000 0.320 310 F C -0.587 175.351 175.800 0.229 0.000 1.069 310 F CA -1.982 56.105 58.000 0.144 0.000 0.953 310 F CB 1.554 40.555 39.000 0.001 0.000 1.322 310 F HN -0.307 nan 8.300 nan 0.000 0.479 311 K N 2.182 122.673 120.400 0.152 0.000 2.259 311 K HA 0.531 4.851 4.320 0.000 0.000 0.249 311 K C -2.815 173.643 176.600 -0.238 0.000 0.942 311 K CA -1.967 54.121 56.287 -0.332 0.000 0.816 311 K CB 2.201 34.397 32.500 -0.507 0.000 1.155 311 K HN 0.396 nan 8.250 nan 0.000 0.428 312 P HA 0.198 nan 4.420 nan 0.000 0.276 312 P C -1.193 176.079 177.300 -0.048 0.000 1.252 312 P CA -0.292 62.685 63.100 -0.205 0.000 0.802 312 P CB 0.571 32.129 31.700 -0.237 0.000 1.035 313 F N 1.168 121.006 119.950 -0.188 0.000 2.617 313 F HA 0.453 4.980 4.527 0.000 0.000 0.325 313 F C -0.882 174.889 175.800 -0.048 0.000 1.179 313 F CA -0.867 57.064 58.000 -0.115 0.000 0.965 313 F CB 0.932 39.809 39.000 -0.205 0.000 1.232 313 F HN 0.056 nan 8.300 nan 0.000 0.461 314 I N 6.286 126.600 120.570 -0.427 0.000 2.301 314 I HA 0.127 4.297 4.170 0.000 0.000 0.292 314 I C -0.762 175.277 176.117 -0.130 0.000 1.046 314 I CA -0.284 60.915 61.300 -0.169 0.000 1.282 314 I CB 0.303 38.267 38.000 -0.059 0.000 1.409 314 I HN 0.521 nan 8.210 nan 0.000 0.484 315 W N 6.183 127.481 121.300 -0.004 0.000 2.390 315 W HA 0.445 5.105 4.660 0.000 0.000 0.362 315 W C -0.372 176.430 176.519 0.471 0.000 1.206 315 W CA -0.542 56.926 57.345 0.206 0.000 1.355 315 W CB 1.254 30.832 29.460 0.197 0.000 1.278 315 W HN 0.307 nan 8.180 nan 0.000 0.653 316 Q N 1.454 121.513 119.800 0.432 0.000 2.394 316 Q HA 0.359 4.699 4.340 0.000 0.000 0.273 316 Q C -0.853 175.008 176.000 -0.232 0.000 1.089 316 Q CA -1.109 54.779 55.803 0.142 0.000 0.812 316 Q CB 1.899 30.594 28.738 -0.071 0.000 1.353 316 Q HN 0.204 nan 8.270 nan 0.000 0.438 317 V N 1.305 120.889 119.914 -0.550 0.000 2.599 317 V HA 0.275 4.395 4.120 0.000 0.000 0.300 317 V C 1.400 177.262 176.094 -0.388 0.000 1.034 317 V CA 1.766 63.536 62.300 -0.883 0.000 1.115 317 V CB 0.327 31.510 31.823 -1.067 0.000 0.934 317 V HN 1.082 nan 8.190 nan 0.000 0.485 318 G N 3.632 112.178 108.800 -0.424 0.000 2.195 318 G HA2 -0.152 3.808 3.960 0.000 0.000 0.246 318 G HA3 -0.152 3.808 3.960 0.000 0.000 0.246 318 G C 0.574 175.629 174.900 0.259 0.000 0.984 318 G CA -0.103 44.871 45.100 -0.211 0.000 0.633 318 G HN 1.358 nan 8.290 nan 0.000 0.525 319 G N -0.055 108.701 108.800 -0.072 0.000 2.527 319 G HA2 0.482 4.442 3.960 0.000 0.000 0.248 319 G HA3 0.482 4.442 3.960 0.000 0.000 0.248 319 G C -0.106 174.857 174.900 0.104 0.000 1.231 319 G CA 0.367 45.317 45.100 -0.251 0.000 0.838 319 G HN 0.520 nan 8.290 nan 0.000 0.570 320 K N 0.447 120.982 120.400 0.225 0.000 2.182 320 K HA 0.502 4.822 4.320 0.000 0.000 0.262 320 K C -1.563 175.158 176.600 0.201 0.000 0.957 320 K CA -0.732 55.559 56.287 0.007 0.000 0.842 320 K CB 1.089 33.509 32.500 -0.133 0.000 1.099 320 K HN 0.311 nan 8.250 nan 0.000 0.438 321 F N 1.951 121.824 119.950 -0.129 0.000 2.480 321 F HA 0.391 4.918 4.527 0.000 0.000 0.329 321 F C -0.832 174.722 175.800 -0.409 0.000 1.091 321 F CA -0.307 57.446 58.000 -0.410 0.000 0.972 321 F CB 2.150 40.622 39.000 -0.880 0.000 1.150 321 F HN 0.372 nan 8.300 nan 0.000 0.467 322 T N 5.896 119.849 114.554 -1.002 0.000 2.892 322 T HA 0.090 4.440 4.350 0.000 0.000 0.311 322 T C -1.165 172.999 174.700 -0.894 0.000 1.033 322 T CA -0.330 61.337 62.100 -0.722 0.000 0.991 322 T CB 0.357 68.941 68.868 -0.473 0.000 0.981 322 T HN 0.616 nan 8.240 nan 0.000 0.457 323 W N 7.202 127.964 121.300 -0.898 0.000 2.287 323 W HA 0.298 4.958 4.660 0.000 0.000 0.313 323 W C -2.401 173.822 176.519 -0.493 0.000 1.267 323 W CA -2.491 54.442 57.345 -0.688 0.000 1.201 323 W CB 1.565 30.480 29.460 -0.908 0.000 1.196 323 W HN 0.418 nan 8.180 nan 0.000 0.536 324 P HA -0.025 nan 4.420 nan 0.000 0.272 324 P C 1.282 178.141 177.300 -0.735 0.000 1.408 324 P CA 0.033 62.314 63.100 -1.365 0.000 0.996 324 P CB 0.258 30.875 31.700 -1.804 0.000 1.481 325 L N 0.937 121.801 121.223 -0.599 0.000 2.079 325 L HA -0.096 4.244 4.340 0.000 0.000 0.210 325 L C 0.881 177.488 176.870 -0.439 0.000 1.081 325 L CA 2.127 56.701 54.840 -0.443 0.000 0.752 325 L CB -0.811 41.029 42.059 -0.366 0.000 0.896 325 L HN -0.154 nan 8.230 nan 0.000 0.433 326 D N -1.203 118.799 120.400 -0.663 0.000 2.368 326 D HA -0.013 4.627 4.640 0.000 0.000 0.218 326 D C 1.755 177.792 176.300 -0.439 0.000 1.112 326 D CA 0.330 53.934 54.000 -0.660 0.000 0.834 326 D CB 0.069 40.152 40.800 -1.195 0.000 0.953 326 D HN 0.555 nan 8.370 nan 0.000 0.505 327 K N 0.254 120.488 120.400 -0.277 0.000 2.283 327 K HA -0.075 4.245 4.320 0.000 0.000 0.202 327 K C 0.290 176.827 176.600 -0.107 0.000 1.048 327 K CA 1.010 57.283 56.287 -0.025 0.000 0.948 327 K CB 0.237 32.763 32.500 0.042 0.000 0.742 327 K HN -0.172 nan 8.250 nan 0.000 0.458 328 D N 0.283 120.587 120.400 -0.159 0.000 2.431 328 D HA 0.052 4.692 4.640 0.000 0.000 0.213 328 D C 0.448 176.626 176.300 -0.203 0.000 1.130 328 D CA -0.020 53.834 54.000 -0.242 0.000 0.834 328 D CB 0.357 41.072 40.800 -0.141 0.000 0.985 328 D HN 0.178 nan 8.370 nan 0.000 0.504 329 N N 0.145 118.841 118.700 -0.006 0.000 2.459 329 N HA -0.050 4.690 4.740 0.000 0.000 0.181 329 N C 0.673 176.375 175.510 0.319 0.000 1.046 329 N CA 0.157 53.330 53.050 0.204 0.000 0.904 329 N CB 0.030 38.729 38.487 0.353 0.000 0.964 329 N HN 0.070 nan 8.380 nan 0.000 0.444 330 F N -0.584 119.514 119.950 0.248 0.000 2.592 330 F HA -0.353 4.174 4.527 0.000 0.000 0.643 330 F C 0.232 175.914 175.800 -0.197 0.000 0.490 330 F CA 1.561 59.585 58.000 0.040 0.000 0.714 330 F CB -0.743 38.237 39.000 -0.033 0.000 1.611 330 F HN 0.063 nan 8.300 nan 0.000 0.258 331 E N -1.626 118.562 120.200 -0.021 0.000 2.292 331 E HA 0.387 4.737 4.350 0.000 0.000 0.272 331 E C -1.403 175.107 176.600 -0.149 0.000 0.881 331 E CA -0.920 55.330 56.400 -0.250 0.000 0.754 331 E CB 2.244 31.928 29.700 -0.026 0.000 1.201 331 E HN 0.147 nan 8.360 nan 0.000 0.425 332 Y N 2.796 122.888 120.300 -0.346 0.000 2.301 332 Y HA 0.239 4.789 4.550 0.000 0.000 0.325 332 Y C -0.737 175.236 175.900 0.121 0.000 1.203 332 Y CA -0.025 58.130 58.100 0.093 0.000 1.255 332 Y CB 0.783 39.457 38.460 0.356 0.000 1.232 332 Y HN 0.485 nan 8.280 nan 0.000 0.501 333 H N 5.536 124.169 119.070 -0.728 0.000 2.679 333 H HA 0.237 4.793 4.556 0.000 0.000 0.360 333 H C -1.308 173.447 175.328 -0.955 0.000 1.105 333 H CA -0.731 54.937 56.048 -0.635 0.000 1.196 333 H CB 0.806 30.442 29.762 -0.210 0.000 1.636 333 H HN 0.759 nan 8.280 nan 0.000 0.531 334 Y N 3.690 123.608 120.300 -0.635 0.000 2.683 334 Y HA -0.004 4.546 4.550 0.000 0.000 0.340 334 Y C -1.397 174.549 175.900 0.078 0.000 1.245 334 Y CA -1.028 56.995 58.100 -0.128 0.000 1.485 334 Y CB -0.217 38.234 38.460 -0.014 0.000 1.328 334 Y HN 0.467 nan 8.280 nan 0.000 0.603 335 P HA -0.031 nan 4.420 nan 0.000 0.260 335 P C 0.026 177.461 177.300 0.225 0.000 1.172 335 P CA 0.474 63.732 63.100 0.263 0.000 0.760 335 P CB 0.631 32.503 31.700 0.287 0.000 0.773 336 R N 2.555 123.174 120.500 0.199 0.000 2.128 336 R HA 0.115 4.455 4.340 0.000 0.000 0.211 336 R C 0.983 177.367 176.300 0.139 0.000 1.067 336 R CA 0.657 56.855 56.100 0.164 0.000 1.010 336 R CB -0.309 30.064 30.300 0.122 0.000 0.922 336 R HN 0.785 nan 8.270 nan 0.000 0.457 337 G N 2.104 110.994 108.800 0.150 0.000 2.387 337 G HA2 -0.286 3.674 3.960 0.000 0.000 0.270 337 G HA3 -0.286 3.674 3.960 0.000 0.000 0.270 337 G C -0.496 174.539 174.900 0.224 0.000 0.957 337 G CA 0.353 45.545 45.100 0.154 0.000 1.352 337 G HN 0.323 nan 8.290 nan 0.000 0.457 338 F N 0.000 119.968 119.950 0.030 0.000 2.286 338 F HA 0.000 4.527 4.527 0.000 0.000 0.279 338 F CA 0.000 58.012 58.000 0.020 0.000 1.383 338 F CB 0.000 39.008 39.000 0.012 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574