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 1yjh_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPAQLSVHTV SWNSGHERAP TNLEELLGLN SGETPDVIAV AVQGFGFQTD DATA SEQUENCE KPQQGPACVK NFQSLLTSKG YTKLKNTITE TMGLTVYCLE KHLDQNTLKN DATA SEQUENCE ETIIVTVDDQ KKSGGIVTSF TIYNKRFSFT TSRMSDEDVT STNTKYAYDT DATA SEQUENCE RLDYSKKDDP SDFLFWIGDL NVRVETNATH AKSLVDQNNI DGLMAFDQLK DATA SEQUENCE KAKEQKLFDG WTEPQVTFKP TYKFKPNTDE YDLSATPSWT DRALYKSGTG DATA SEQUENCE KTIQPLSYNS LTNYKQTEHR PVLAKFRVTL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.134 177.300 -0.277 0.000 1.155 3 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 3 P CB 0.000 31.757 31.700 0.095 0.000 0.726 4 P HA 0.413 nan 4.420 nan 0.000 0.272 4 P C 0.563 177.758 177.300 -0.175 0.000 1.230 4 P CA -0.511 62.433 63.100 -0.260 0.000 0.788 4 P CB 0.664 32.200 31.700 -0.274 0.000 0.949 5 A N 1.051 123.819 122.820 -0.086 0.000 1.898 5 A HA -0.086 4.223 4.320 -0.018 0.000 0.216 5 A C 0.806 178.374 177.584 -0.027 0.000 1.181 5 A CA 1.356 53.370 52.037 -0.038 0.000 0.620 5 A CB -0.378 18.613 19.000 -0.016 0.000 0.819 5 A HN 0.712 nan 8.150 nan 0.000 0.442 6 Q N -1.712 118.064 119.800 -0.039 0.000 2.484 6 Q HA 0.776 5.106 4.340 -0.018 0.000 0.285 6 Q C -1.680 174.293 176.000 -0.044 0.000 1.097 6 Q CA -0.601 55.188 55.803 -0.023 0.000 0.802 6 Q CB 2.234 30.974 28.738 0.004 0.000 1.444 6 Q HN 0.352 nan 8.270 nan 0.000 0.429 7 L N 0.312 121.515 121.223 -0.033 0.000 2.415 7 L HA 0.580 4.909 4.340 -0.018 0.000 0.256 7 L C -0.740 176.149 176.870 0.031 0.000 1.010 7 L CA -0.848 53.980 54.840 -0.021 0.000 0.826 7 L CB 2.476 44.514 42.059 -0.034 0.000 1.405 7 L HN 0.722 nan 8.230 nan 0.000 0.410 8 S N 0.449 116.182 115.700 0.055 0.000 2.509 8 S HA 0.869 5.328 4.470 -0.018 0.000 0.297 8 S C -0.826 173.848 174.600 0.124 0.000 1.118 8 S CA -0.689 57.577 58.200 0.110 0.000 1.074 8 S CB 1.992 65.253 63.200 0.101 0.000 1.038 8 S HN 0.275 nan 8.310 nan 0.000 0.498 9 V N 3.280 123.326 119.914 0.220 0.000 2.577 9 V HA 0.448 4.558 4.120 -0.018 0.000 0.303 9 V C -0.738 175.588 176.094 0.386 0.000 1.042 9 V CA -0.631 61.788 62.300 0.197 0.000 0.872 9 V CB 1.536 33.392 31.823 0.055 0.000 0.998 9 V HN 1.020 nan 8.190 nan 0.000 0.423 10 H N 2.319 121.425 119.070 0.059 0.000 2.469 10 H HA 0.673 5.214 4.556 -0.024 0.000 0.342 10 H C -0.244 175.116 175.328 0.053 0.000 1.115 10 H CA -0.552 55.528 56.048 0.054 0.000 1.204 10 H CB 2.287 32.049 29.762 -0.000 0.000 1.492 10 H HN 0.724 nan 8.280 nan 0.000 0.499 11 T N 0.243 114.927 114.554 0.217 0.000 2.876 11 T HA 0.509 4.849 4.350 -0.018 0.000 0.289 11 T C -0.834 173.960 174.700 0.157 0.000 1.014 11 T CA -0.861 61.359 62.100 0.201 0.000 0.986 11 T CB 1.703 70.783 68.868 0.353 0.000 1.021 11 T HN 0.316 nan 8.240 nan 0.000 0.458 12 V N 2.453 122.439 119.914 0.120 0.000 2.760 12 V HA 0.850 4.959 4.120 -0.018 0.000 0.309 12 V C -0.664 175.503 176.094 0.123 0.000 1.077 12 V CA -0.164 62.192 62.300 0.094 0.000 0.910 12 V CB 2.164 34.003 31.823 0.026 0.000 1.008 12 V HN 1.458 nan 8.190 nan 0.000 0.424 13 S N 5.558 121.349 115.700 0.151 0.000 2.599 13 S HA 0.888 5.347 4.470 -0.018 0.000 0.287 13 S C -1.632 173.123 174.600 0.258 0.000 1.105 13 S CA -0.633 57.677 58.200 0.183 0.000 0.899 13 S CB 2.291 65.610 63.200 0.197 0.000 1.100 13 S HN 1.191 nan 8.310 nan 0.000 0.482 14 W N 2.472 123.775 121.300 0.005 0.000 3.615 14 W HA 0.414 5.064 4.660 -0.016 0.000 0.319 14 W C -1.585 174.910 176.519 -0.040 0.000 1.172 14 W CA -1.136 56.208 57.345 -0.001 0.000 1.240 14 W CB 1.280 30.738 29.460 -0.004 0.000 1.313 14 W HN 0.820 nan 8.180 nan 0.000 0.487 15 N N 2.962 121.729 118.700 0.111 0.000 2.466 15 N HA 0.043 4.773 4.740 -0.018 0.000 0.263 15 N C 0.782 176.116 175.510 -0.293 0.000 1.178 15 N CA 0.845 53.746 53.050 -0.248 0.000 0.983 15 N CB 0.730 38.751 38.487 -0.776 0.000 1.331 15 N HN 0.348 nan 8.380 nan 0.000 0.500 16 S N 1.226 116.671 115.700 -0.424 0.000 2.517 16 S HA 0.270 4.729 4.470 -0.018 0.000 0.214 16 S C 1.296 175.730 174.600 -0.276 0.000 0.991 16 S CA 0.253 58.005 58.200 -0.746 0.000 0.906 16 S CB -0.039 62.552 63.200 -1.015 0.000 0.789 16 S HN 0.688 nan 8.310 nan 0.000 0.513 17 G N 2.303 111.025 108.800 -0.130 0.000 2.536 17 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.280 17 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.280 17 G C 0.263 175.130 174.900 -0.055 0.000 1.152 17 G CA 0.584 45.707 45.100 0.037 0.000 0.970 17 G HN 0.569 nan 8.290 nan 0.000 0.549 18 H N 2.032 121.131 119.070 0.048 0.000 2.539 18 H HA 0.372 4.917 4.556 -0.018 0.000 0.269 18 H C 1.182 176.478 175.328 -0.054 0.000 0.980 18 H CA 0.673 56.710 56.048 -0.020 0.000 1.152 18 H CB 0.247 30.015 29.762 0.010 0.000 1.407 18 H HN 0.467 nan 8.280 nan 0.000 0.564 19 E N 2.106 122.310 120.200 0.006 0.000 2.384 19 E HA 0.005 4.345 4.350 -0.018 0.000 0.266 19 E C 0.231 176.803 176.600 -0.047 0.000 1.012 19 E CA -0.395 55.984 56.400 -0.035 0.000 0.901 19 E CB 0.738 30.399 29.700 -0.066 0.000 0.967 19 E HN 0.485 nan 8.360 nan 0.000 0.435 20 R N 1.693 122.203 120.500 0.016 0.000 2.694 20 R HA 0.284 4.613 4.340 -0.018 0.000 0.268 20 R C -0.195 176.141 176.300 0.061 0.000 1.061 20 R CA -0.370 55.760 56.100 0.051 0.000 1.133 20 R CB 0.400 30.740 30.300 0.068 0.000 1.020 20 R HN 0.356 nan 8.270 nan 0.000 0.475 21 A N 3.860 126.749 122.820 0.115 0.000 2.565 21 A HA 0.191 4.501 4.320 -0.018 0.000 0.237 21 A C -1.684 176.005 177.584 0.175 0.000 1.053 21 A CA -0.958 51.188 52.037 0.182 0.000 0.755 21 A CB -0.474 18.695 19.000 0.282 0.000 0.980 21 A HN 0.791 nan 8.150 nan 0.000 0.506 22 P HA 0.249 nan 4.420 nan 0.000 0.297 22 P C 0.627 177.998 177.300 0.118 0.000 1.303 22 P CA -0.090 63.151 63.100 0.235 0.000 0.753 22 P CB 0.708 32.661 31.700 0.422 0.000 1.281 23 T N -1.220 113.396 114.554 0.102 0.000 2.988 23 T HA 0.028 4.367 4.350 -0.018 0.000 0.240 23 T C 0.641 175.339 174.700 -0.003 0.000 1.014 23 T CA 0.257 62.372 62.100 0.026 0.000 1.155 23 T CB -0.758 68.126 68.868 0.026 0.000 0.872 23 T HN 0.544 nan 8.240 nan 0.000 0.440 24 N N 3.119 121.848 118.700 0.048 0.000 2.421 24 N HA 0.105 4.834 4.740 -0.018 0.000 0.260 24 N C 0.338 175.915 175.510 0.111 0.000 1.173 24 N CA 0.074 53.152 53.050 0.047 0.000 0.960 24 N CB 0.407 38.906 38.487 0.021 0.000 1.273 24 N HN 0.376 nan 8.380 nan 0.000 0.497 25 L N 0.413 121.616 121.223 -0.034 0.000 2.556 25 L HA 0.140 4.469 4.340 -0.018 0.000 0.226 25 L C 2.002 178.836 176.870 -0.061 0.000 1.089 25 L CA 0.104 54.871 54.840 -0.122 0.000 0.864 25 L CB 0.069 41.865 42.059 -0.439 0.000 1.067 25 L HN 0.439 nan 8.230 nan 0.000 0.477 26 E N 0.723 120.906 120.200 -0.029 0.000 2.051 26 E HA -0.283 4.057 4.350 -0.018 0.000 0.192 26 E C 1.797 178.419 176.600 0.036 0.000 0.991 26 E CA 1.415 57.808 56.400 -0.011 0.000 0.799 26 E CB 0.133 29.825 29.700 -0.013 0.000 0.748 26 E HN 0.441 nan 8.360 nan 0.000 0.449 27 E N 0.678 120.932 120.200 0.090 0.000 2.051 27 E HA -0.217 4.122 4.350 -0.018 0.000 0.192 27 E C 2.231 178.909 176.600 0.131 0.000 0.991 27 E CA 0.659 57.141 56.400 0.137 0.000 0.799 27 E CB -0.025 29.784 29.700 0.182 0.000 0.748 27 E HN 0.055 nan 8.360 nan 0.000 0.449 28 L N 0.750 122.021 121.223 0.080 0.000 2.043 28 L HA -0.182 4.147 4.340 -0.018 0.000 0.212 28 L C 1.943 178.770 176.870 -0.070 0.000 1.075 28 L CA 1.692 56.404 54.840 -0.212 0.000 0.752 28 L CB -0.189 41.681 42.059 -0.315 0.000 0.891 28 L HN 0.233 nan 8.230 nan 0.000 0.432 29 L N -1.049 120.175 121.223 0.003 0.000 2.592 29 L HA 0.312 4.641 4.340 -0.018 0.000 0.227 29 L C 1.287 178.245 176.870 0.146 0.000 1.127 29 L CA 0.380 55.250 54.840 0.049 0.000 0.884 29 L CB -0.746 41.316 42.059 0.004 0.000 1.065 29 L HN 0.464 nan 8.230 nan 0.000 0.457 30 G N 1.062 109.914 108.800 0.087 0.000 2.225 30 G HA2 -0.269 3.681 3.960 -0.018 0.000 0.264 30 G HA3 -0.269 3.681 3.960 -0.018 0.000 0.264 30 G C 0.508 175.518 174.900 0.184 0.000 1.060 30 G CA 0.259 45.421 45.100 0.103 0.000 0.833 30 G HN 0.383 nan 8.290 nan 0.000 0.498 31 L N -0.547 120.734 121.223 0.097 0.000 2.616 31 L HA 0.150 4.479 4.340 -0.018 0.000 0.229 31 L C 2.248 179.143 176.870 0.042 0.000 1.110 31 L CA 0.764 55.642 54.840 0.065 0.000 0.884 31 L CB -0.173 41.897 42.059 0.017 0.000 1.115 31 L HN 0.502 nan 8.230 nan 0.000 0.481 32 N N -0.620 118.101 118.700 0.035 0.000 2.609 32 N HA -0.156 4.573 4.740 -0.018 0.000 0.190 32 N C 1.194 176.712 175.510 0.014 0.000 1.157 32 N CA 0.869 53.929 53.050 0.017 0.000 0.918 32 N CB 0.028 38.522 38.487 0.011 0.000 0.978 32 N HN 0.212 nan 8.380 nan 0.000 0.448 33 S N -1.914 113.801 115.700 0.025 0.000 2.754 33 S HA 0.428 4.887 4.470 -0.018 0.000 0.247 33 S C 1.184 175.799 174.600 0.025 0.000 1.031 33 S CA -0.207 58.005 58.200 0.020 0.000 1.014 33 S CB 0.031 63.242 63.200 0.020 0.000 0.918 33 S HN 0.474 nan 8.310 nan 0.000 0.519 34 G N 0.944 109.759 108.800 0.026 0.000 2.155 34 G HA2 -0.282 3.668 3.960 -0.018 0.000 0.257 34 G HA3 -0.282 3.668 3.960 -0.018 0.000 0.257 34 G C -0.180 174.738 174.900 0.030 0.000 0.983 34 G CA 0.334 45.447 45.100 0.022 0.000 0.676 34 G HN 0.651 nan 8.290 nan 0.000 0.528 35 E N 0.691 120.920 120.200 0.049 0.000 2.418 35 E HA 0.425 4.764 4.350 -0.018 0.000 0.261 35 E C 0.606 177.219 176.600 0.021 0.000 1.070 35 E CA 0.939 57.370 56.400 0.053 0.000 0.931 35 E CB 0.392 30.163 29.700 0.118 0.000 0.954 35 E HN 0.397 nan 8.360 nan 0.000 0.439 36 T N 0.573 115.129 114.554 0.003 0.000 3.241 36 T HA 0.301 4.640 4.350 -0.018 0.000 0.387 36 T C -2.442 172.253 174.700 -0.007 0.000 1.451 36 T CA -1.881 60.227 62.100 0.014 0.000 1.363 36 T CB 0.521 69.384 68.868 -0.009 0.000 1.074 36 T HN 0.194 nan 8.240 nan 0.000 0.598 37 P HA 0.230 nan 4.420 nan 0.000 0.269 37 P C 0.100 177.455 177.300 0.092 0.000 1.209 37 P CA -0.140 62.871 63.100 -0.148 0.000 0.776 37 P CB 1.147 32.467 31.700 -0.633 0.000 0.876 38 D N 0.169 120.627 120.400 0.097 0.000 2.149 38 D HA -0.002 4.627 4.640 -0.018 0.000 0.201 38 D C 0.509 176.918 176.300 0.181 0.000 0.972 38 D CA 1.304 55.408 54.000 0.174 0.000 0.835 38 D CB 0.296 41.141 40.800 0.074 0.000 0.966 38 D HN 0.134 nan 8.370 nan 0.000 0.476 39 V N 1.218 121.183 119.914 0.084 0.000 2.789 39 V HA 0.409 4.518 4.120 -0.018 0.000 0.311 39 V C -0.284 175.786 176.094 -0.039 0.000 1.073 39 V CA -0.746 61.566 62.300 0.021 0.000 0.921 39 V CB 2.827 34.626 31.823 -0.041 0.000 1.009 39 V HN -0.103 nan 8.190 nan 0.000 0.426 40 I N 3.057 123.560 120.570 -0.113 0.000 2.466 40 I HA 0.802 4.962 4.170 -0.018 0.000 0.289 40 I C -0.060 175.938 176.117 -0.197 0.000 1.026 40 I CA -0.657 60.564 61.300 -0.132 0.000 1.078 40 I CB 2.063 39.932 38.000 -0.218 0.000 1.249 40 I HN 0.704 nan 8.210 nan 0.000 0.429 41 A N 6.103 128.779 122.820 -0.241 0.000 2.355 41 A HA 0.861 5.170 4.320 -0.018 0.000 0.317 41 A C -0.971 176.555 177.584 -0.098 0.000 1.094 41 A CA -0.541 51.309 52.037 -0.310 0.000 0.764 41 A CB 1.586 20.238 19.000 -0.580 0.000 1.230 41 A HN 0.427 nan 8.150 nan 0.000 0.448 42 V N 1.463 121.309 119.914 -0.113 0.000 2.444 42 V HA 0.730 4.840 4.120 -0.018 0.000 0.294 42 V C 0.224 176.257 176.094 -0.101 0.000 1.022 42 V CA -0.251 62.005 62.300 -0.073 0.000 0.850 42 V CB 1.264 33.007 31.823 -0.133 0.000 0.992 42 V HN 1.276 nan 8.190 nan 0.000 0.426 43 A N 4.739 127.543 122.820 -0.028 0.000 2.355 43 A HA 0.978 5.288 4.320 -0.018 0.000 0.317 43 A C -0.643 176.918 177.584 -0.038 0.000 1.094 43 A CA -0.611 51.398 52.037 -0.047 0.000 0.764 43 A CB 1.938 20.957 19.000 0.032 0.000 1.230 43 A HN 1.419 nan 8.150 nan 0.000 0.448 44 V N -0.124 119.701 119.914 -0.149 0.000 2.962 44 V HA 0.850 4.959 4.120 -0.018 0.000 0.313 44 V C -0.698 175.308 176.094 -0.146 0.000 1.099 44 V CA -0.702 61.514 62.300 -0.140 0.000 0.971 44 V CB 1.469 33.147 31.823 -0.241 0.000 1.028 44 V HN 1.095 nan 8.190 nan 0.000 0.430 45 Q N 1.147 120.925 119.800 -0.038 0.000 2.372 45 Q HA 0.814 5.143 4.340 -0.018 0.000 0.273 45 Q C -0.366 175.633 176.000 -0.001 0.000 1.078 45 Q CA 0.173 55.972 55.803 -0.005 0.000 0.806 45 Q CB 2.283 30.979 28.738 -0.070 0.000 1.332 45 Q HN 1.559 nan 8.270 nan 0.000 0.435 46 G N 1.702 110.432 108.800 -0.115 0.000 2.441 46 G HA2 0.334 4.284 3.960 -0.018 0.000 0.225 46 G HA3 0.334 4.284 3.960 -0.018 0.000 0.225 46 G C -1.953 172.268 174.900 -1.132 0.000 1.200 46 G CA -0.694 44.070 45.100 -0.561 0.000 0.947 46 G HN 0.457 nan 8.290 nan 0.000 0.484 47 F N 0.430 119.850 119.950 -0.884 0.000 2.557 47 F HA 0.559 5.076 4.527 -0.018 0.000 0.316 47 F C 0.818 176.092 175.800 -0.876 0.000 1.141 47 F CA 0.556 58.086 58.000 -0.782 0.000 0.922 47 F CB 2.529 41.001 39.000 -0.881 0.000 1.194 47 F HN 1.541 nan 8.300 nan 0.000 0.443 48 G N 1.930 110.509 108.800 -0.369 0.000 2.137 48 G HA2 -0.347 3.603 3.960 -0.018 0.000 0.237 48 G HA3 -0.347 3.603 3.960 -0.018 0.000 0.237 48 G C 0.704 175.472 174.900 -0.221 0.000 1.002 48 G CA 0.287 45.254 45.100 -0.222 0.000 0.702 48 G HN 0.645 nan 8.290 nan 0.000 0.515 49 F N -0.055 119.861 119.950 -0.056 0.000 2.126 49 F HA -0.125 4.391 4.527 -0.018 0.000 0.299 49 F C 2.819 178.599 175.800 -0.032 0.000 1.096 49 F CA 2.228 60.196 58.000 -0.053 0.000 1.255 49 F CB -0.266 38.687 39.000 -0.078 0.000 0.997 49 F HN 0.411 nan 8.300 nan 0.000 0.479 50 Q N 0.078 119.970 119.800 0.152 0.000 1.994 50 Q HA -0.145 4.185 4.340 -0.018 0.000 0.198 50 Q C 2.201 178.235 176.000 0.056 0.000 0.976 50 Q CA 2.064 57.920 55.803 0.089 0.000 0.828 50 Q CB -0.238 28.539 28.738 0.066 0.000 0.894 50 Q HN 0.299 nan 8.270 nan 0.000 0.432 51 T N 0.840 115.418 114.554 0.041 0.000 2.635 51 T HA -0.219 4.121 4.350 -0.018 0.000 0.267 51 T C 0.506 175.224 174.700 0.031 0.000 1.040 51 T CA 1.505 63.623 62.100 0.029 0.000 1.156 51 T CB -0.396 68.485 68.868 0.022 0.000 0.863 51 T HN 0.529 nan 8.240 nan 0.000 0.430 52 D N -0.232 120.187 120.400 0.032 0.000 2.718 52 D HA -0.132 4.498 4.640 -0.018 0.000 0.242 52 D C 0.875 177.191 176.300 0.028 0.000 1.123 52 D CA 0.196 54.217 54.000 0.036 0.000 0.690 52 D CB -0.768 40.063 40.800 0.051 0.000 1.059 52 D HN 0.200 nan 8.370 nan 0.000 0.429 53 K N -0.357 120.056 120.400 0.021 0.000 2.147 53 K HA -0.058 4.252 4.320 -0.018 0.000 0.205 53 K C -0.471 176.144 176.600 0.026 0.000 1.049 53 K CA 1.269 57.570 56.287 0.023 0.000 0.936 53 K CB -0.751 31.763 32.500 0.023 0.000 0.722 53 K HN 0.497 nan 8.250 nan 0.000 0.446 54 P HA -0.040 nan 4.420 nan 0.000 0.241 54 P C -0.734 176.586 177.300 0.034 0.000 1.191 54 P CA 0.255 63.375 63.100 0.033 0.000 0.771 54 P CB 0.196 31.920 31.700 0.039 0.000 0.929 55 Q N -0.588 119.232 119.800 0.034 0.000 2.452 55 Q HA -0.202 4.128 4.340 -0.018 0.000 0.318 55 Q C 0.970 176.997 176.000 0.045 0.000 1.386 55 Q CA 0.279 56.104 55.803 0.037 0.000 0.872 55 Q CB -1.341 27.415 28.738 0.030 0.000 1.151 55 Q HN 0.300 nan 8.270 nan 0.000 0.417 56 Q N -1.304 118.529 119.800 0.056 0.000 2.350 56 Q HA 0.067 4.396 4.340 -0.018 0.000 0.225 56 Q C 1.834 177.883 176.000 0.081 0.000 0.878 56 Q CA 1.004 56.848 55.803 0.068 0.000 0.935 56 Q CB 0.353 29.136 28.738 0.075 0.000 1.099 56 Q HN 0.591 nan 8.270 nan 0.000 0.527 57 G N 2.486 111.333 108.800 0.078 0.000 2.649 57 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.220 57 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.220 57 G C -1.049 173.892 174.900 0.068 0.000 1.189 57 G CA 1.068 46.212 45.100 0.072 0.000 0.777 57 G HN 0.381 nan 8.290 nan 0.000 0.602 58 P HA -0.079 nan 4.420 nan 0.000 0.216 58 P C 2.238 179.576 177.300 0.064 0.000 1.153 58 P CA 2.148 65.279 63.100 0.053 0.000 0.858 58 P CB -0.272 31.453 31.700 0.041 0.000 0.789 59 A N -0.976 121.885 122.820 0.068 0.000 1.908 59 A HA -0.247 4.062 4.320 -0.018 0.000 0.218 59 A C 2.437 180.086 177.584 0.109 0.000 1.181 59 A CA 1.921 54.002 52.037 0.073 0.000 0.627 59 A CB -1.791 17.249 19.000 0.067 0.000 0.818 59 A HN 0.219 nan 8.150 nan 0.000 0.445 60 C N -1.260 118.132 119.300 0.153 0.000 2.393 60 C HA -0.111 4.338 4.460 -0.018 0.000 0.276 60 C C 2.728 177.905 174.990 0.312 0.000 1.215 60 C CA 1.175 60.360 59.018 0.278 0.000 1.743 60 C CB -1.436 26.440 27.740 0.225 0.000 2.044 60 C HN 0.470 nan 8.230 nan 0.000 0.464 61 V N 1.040 121.063 119.914 0.182 0.000 2.233 61 V HA -0.285 3.825 4.120 -0.018 0.000 0.247 61 V C 2.512 178.691 176.094 0.142 0.000 1.050 61 V CA 2.322 64.712 62.300 0.150 0.000 1.010 61 V CB -0.794 31.079 31.823 0.083 0.000 0.637 61 V HN 0.551 nan 8.190 nan 0.000 0.444 62 K N 0.082 120.540 120.400 0.097 0.000 2.001 62 K HA -0.259 4.050 4.320 -0.018 0.000 0.214 62 K C 2.058 178.689 176.600 0.052 0.000 1.050 62 K CA 2.219 58.544 56.287 0.064 0.000 0.934 62 K CB -0.243 32.283 32.500 0.044 0.000 0.718 62 K HN 0.486 nan 8.250 nan 0.000 0.443 63 N N 0.012 118.737 118.700 0.041 0.000 2.142 63 N HA -0.126 4.603 4.740 -0.018 0.000 0.186 63 N C 1.777 177.220 175.510 -0.112 0.000 1.023 63 N CA 1.259 54.279 53.050 -0.050 0.000 0.852 63 N CB -0.514 37.913 38.487 -0.100 0.000 0.998 63 N HN 0.144 nan 8.380 nan 0.000 0.424 64 F N 1.909 121.861 119.950 0.003 0.000 2.113 64 F HA -0.081 4.444 4.527 -0.004 0.000 0.297 64 F C 2.517 178.289 175.800 -0.046 0.000 1.103 64 F CA 1.007 58.989 58.000 -0.030 0.000 1.248 64 F CB -0.115 38.911 39.000 0.043 0.000 0.999 64 F HN -0.013 nan 8.300 nan 0.000 0.475 65 Q N -0.017 119.896 119.800 0.188 0.000 2.084 65 Q HA -0.143 4.187 4.340 -0.018 0.000 0.202 65 Q C 2.335 178.365 176.000 0.050 0.000 0.978 65 Q CA 1.686 57.560 55.803 0.118 0.000 0.844 65 Q CB -1.076 27.728 28.738 0.110 0.000 0.898 65 Q HN 0.333 nan 8.270 nan 0.000 0.426 66 S N 1.695 117.411 115.700 0.026 0.000 2.374 66 S HA -0.175 4.284 4.470 -0.018 0.000 0.227 66 S C 1.973 176.560 174.600 -0.023 0.000 1.037 66 S CA 1.512 59.711 58.200 -0.003 0.000 1.024 66 S CB -0.341 62.850 63.200 -0.015 0.000 0.861 66 S HN 0.327 nan 8.310 nan 0.000 0.456 67 L N 0.726 121.917 121.223 -0.054 0.000 2.131 67 L HA 0.212 4.541 4.340 -0.018 0.000 0.206 67 L C 1.827 178.670 176.870 -0.044 0.000 1.087 67 L CA 1.422 56.219 54.840 -0.071 0.000 0.767 67 L CB -0.250 41.728 42.059 -0.135 0.000 0.917 67 L HN 0.239 nan 8.230 nan 0.000 0.441 68 L N -1.468 119.724 121.223 -0.052 0.000 2.202 68 L HA -0.022 4.308 4.340 -0.018 0.000 0.205 68 L C 2.300 179.238 176.870 0.113 0.000 1.083 68 L CA 0.933 55.759 54.840 -0.023 0.000 0.790 68 L CB -0.775 41.104 42.059 -0.300 0.000 0.942 68 L HN 0.165 nan 8.230 nan 0.000 0.452 69 T N -0.112 114.479 114.554 0.062 0.000 2.652 69 T HA -0.217 4.122 4.350 -0.018 0.000 0.267 69 T C 2.026 176.737 174.700 0.018 0.000 1.039 69 T CA 1.969 64.099 62.100 0.050 0.000 1.153 69 T CB -0.321 68.571 68.868 0.040 0.000 0.863 69 T HN 0.503 nan 8.240 nan 0.000 0.428 70 S N 1.005 116.711 115.700 0.010 0.000 2.488 70 S HA -0.087 4.372 4.470 -0.018 0.000 0.246 70 S C 1.642 176.234 174.600 -0.013 0.000 0.992 70 S CA 1.070 59.266 58.200 -0.006 0.000 0.963 70 S CB -0.381 62.814 63.200 -0.008 0.000 0.754 70 S HN 0.465 nan 8.310 nan 0.000 0.519 71 K N 0.136 120.545 120.400 0.014 0.000 2.374 71 K HA 0.310 4.620 4.320 -0.018 0.000 0.196 71 K C 1.182 177.663 176.600 -0.197 0.000 1.023 71 K CA 0.398 56.676 56.287 -0.014 0.000 1.103 71 K CB 0.170 32.754 32.500 0.139 0.000 0.848 71 K HN 0.526 nan 8.250 nan 0.000 0.528 72 G N 0.561 109.254 108.800 -0.178 0.000 2.159 72 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.227 72 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.227 72 G C -0.401 174.281 174.900 -0.364 0.000 0.986 72 G CA -0.392 44.541 45.100 -0.278 0.000 0.651 72 G HN 0.204 nan 8.290 nan 0.000 0.523 73 Y N 1.207 121.469 120.300 -0.063 0.000 2.299 73 Y HA 0.567 5.103 4.550 -0.024 0.000 0.326 73 Y C 1.107 177.008 175.900 0.002 0.000 1.164 73 Y CA 0.168 58.245 58.100 -0.038 0.000 1.234 73 Y CB 1.408 39.828 38.460 -0.066 0.000 1.219 73 Y HN 0.031 nan 8.280 nan 0.000 0.497 74 T N 3.830 118.479 114.554 0.160 0.000 2.794 74 T HA 0.181 4.520 4.350 -0.018 0.000 0.280 74 T C -0.403 174.376 174.700 0.132 0.000 0.987 74 T CA -1.084 61.075 62.100 0.099 0.000 0.993 74 T CB 0.640 69.505 68.868 -0.005 0.000 0.939 74 T HN 0.415 nan 8.240 nan 0.000 0.449 75 K N 4.505 124.971 120.400 0.110 0.000 2.336 75 K HA 0.196 4.506 4.320 -0.018 0.000 0.290 75 K C 0.950 177.423 176.600 -0.212 0.000 1.067 75 K CA -0.244 55.959 56.287 -0.141 0.000 0.962 75 K CB 0.038 32.446 32.500 -0.155 0.000 1.008 75 K HN 0.579 nan 8.250 nan 0.000 0.467 76 L N 2.635 123.677 121.223 -0.303 0.000 2.056 76 L HA -0.084 4.245 4.340 -0.018 0.000 0.207 76 L C 0.588 177.323 176.870 -0.226 0.000 1.078 76 L CA 1.120 55.792 54.840 -0.279 0.000 0.749 76 L CB -0.215 41.595 42.059 -0.415 0.000 0.901 76 L HN 0.592 nan 8.230 nan 0.000 0.433 77 K N -0.532 119.696 120.400 -0.287 0.000 2.610 77 K HA 0.222 4.532 4.320 -0.018 0.000 0.267 77 K C -1.444 174.980 176.600 -0.293 0.000 0.943 77 K CA -0.393 55.760 56.287 -0.224 0.000 0.862 77 K CB 1.081 33.496 32.500 -0.143 0.000 1.376 77 K HN -0.081 nan 8.250 nan 0.000 0.412 78 N N 2.414 120.970 118.700 -0.241 0.000 2.372 78 N HA 0.483 5.212 4.740 -0.018 0.000 0.285 78 N C -1.464 173.942 175.510 -0.172 0.000 1.008 78 N CA -0.246 52.658 53.050 -0.242 0.000 0.880 78 N CB 1.600 39.952 38.487 -0.225 0.000 1.239 78 N HN 0.562 nan 8.380 nan 0.000 0.484 79 T N 4.182 118.632 114.554 -0.174 0.000 2.841 79 T HA 0.480 4.819 4.350 -0.018 0.000 0.285 79 T C -0.073 174.537 174.700 -0.150 0.000 0.991 79 T CA -0.553 61.468 62.100 -0.132 0.000 0.966 79 T CB 0.844 69.644 68.868 -0.113 0.000 0.962 79 T HN 0.532 nan 8.240 nan 0.000 0.438 80 I N 0.392 120.895 120.570 -0.112 0.000 2.689 80 I HA 0.882 5.042 4.170 -0.018 0.000 0.299 80 I C 0.117 176.214 176.117 -0.033 0.000 1.059 80 I CA -0.894 60.341 61.300 -0.108 0.000 1.055 80 I CB 2.482 40.425 38.000 -0.094 0.000 1.243 80 I HN 0.663 nan 8.210 nan 0.000 0.425 81 T N -0.249 114.308 114.554 0.005 0.000 2.676 81 T HA 0.424 4.763 4.350 -0.018 0.000 0.269 81 T C 0.630 175.408 174.700 0.130 0.000 0.952 81 T CA -0.230 61.898 62.100 0.047 0.000 1.040 81 T CB 1.491 70.373 68.868 0.022 0.000 1.352 81 T HN 0.648 nan 8.240 nan 0.000 0.554 82 E N 0.337 120.595 120.200 0.096 0.000 2.208 82 E HA 0.030 4.369 4.350 -0.018 0.000 0.193 82 E C 1.905 178.558 176.600 0.089 0.000 0.988 82 E CA 1.804 58.257 56.400 0.088 0.000 0.828 82 E CB -0.273 29.461 29.700 0.056 0.000 0.763 82 E HN 0.844 nan 8.360 nan 0.000 0.478 83 T N -3.872 110.751 114.554 0.115 0.000 2.975 83 T HA 0.360 4.700 4.350 -0.018 0.000 0.261 83 T C 0.621 175.428 174.700 0.178 0.000 0.984 83 T CA -0.352 61.769 62.100 0.034 0.000 0.911 83 T CB 0.267 69.077 68.868 -0.096 0.000 1.127 83 T HN -0.113 nan 8.240 nan 0.000 0.514 84 M N 0.734 120.410 119.600 0.127 0.000 2.619 84 M HA 0.693 5.163 4.480 -0.018 0.000 0.297 84 M C -0.659 175.427 176.300 -0.357 0.000 1.229 84 M CA -0.961 54.283 55.300 -0.094 0.000 0.860 84 M CB 2.749 35.303 32.600 -0.077 0.000 1.741 84 M HN 0.224 nan 8.290 nan 0.000 0.462 85 G N 1.501 109.994 108.800 -0.512 0.000 2.701 85 G HA2 0.734 4.683 3.960 -0.018 0.000 0.300 85 G HA3 0.734 4.683 3.960 -0.018 0.000 0.300 85 G C -2.524 172.179 174.900 -0.328 0.000 1.410 85 G CA -0.389 44.402 45.100 -0.514 0.000 1.014 85 G HN 0.551 nan 8.290 nan 0.000 0.509 86 L N 1.196 122.260 121.223 -0.264 0.000 2.436 86 L HA 0.859 5.188 4.340 -0.018 0.000 0.268 86 L C -0.553 176.161 176.870 -0.262 0.000 0.974 86 L CA -0.256 54.454 54.840 -0.216 0.000 0.826 86 L CB 2.529 44.500 42.059 -0.147 0.000 1.291 86 L HN 0.500 nan 8.230 nan 0.000 0.406 87 T N 3.914 118.283 114.554 -0.308 0.000 2.881 87 T HA 0.724 5.064 4.350 -0.018 0.000 0.290 87 T C -1.189 173.212 174.700 -0.499 0.000 1.000 87 T CA -0.463 61.368 62.100 -0.448 0.000 0.978 87 T CB 1.804 70.346 68.868 -0.543 0.000 0.997 87 T HN 0.344 nan 8.240 nan 0.000 0.443 88 V N 3.762 123.324 119.914 -0.587 0.000 2.487 88 V HA 0.546 4.656 4.120 -0.018 0.000 0.298 88 V C -1.374 174.317 176.094 -0.671 0.000 1.028 88 V CA -0.929 61.038 62.300 -0.555 0.000 0.860 88 V CB 1.190 32.780 31.823 -0.388 0.000 0.991 88 V HN 0.836 nan 8.190 nan 0.000 0.427 89 Y N 2.530 122.632 120.300 -0.330 0.000 2.468 89 Y HA 0.736 5.282 4.550 -0.007 0.000 0.342 89 Y C 0.132 175.920 175.900 -0.187 0.000 1.021 89 Y CA -0.609 57.350 58.100 -0.235 0.000 1.079 89 Y CB 2.000 40.318 38.460 -0.237 0.000 1.226 89 Y HN 0.693 nan 8.280 nan 0.000 0.460 90 C N 4.085 123.432 119.300 0.078 0.000 2.686 90 C HA 0.555 5.004 4.460 -0.018 0.000 0.318 90 C C -0.557 174.513 174.990 0.133 0.000 1.160 90 C CA -1.084 57.964 59.018 0.049 0.000 1.396 90 C CB 0.132 27.722 27.740 -0.250 0.000 1.924 90 C HN 0.878 nan 8.230 nan 0.000 0.471 91 L N 5.100 126.376 121.223 0.089 0.000 2.628 91 L HA 0.028 4.357 4.340 -0.018 0.000 0.274 91 L C 1.828 178.594 176.870 -0.174 0.000 1.209 91 L CA 0.333 55.038 54.840 -0.226 0.000 0.930 91 L CB 0.358 42.216 42.059 -0.334 0.000 1.183 91 L HN 0.792 nan 8.230 nan 0.000 0.492 92 E N 3.581 123.673 120.200 -0.180 0.000 2.208 92 E HA -0.262 4.077 4.350 -0.018 0.000 0.202 92 E C 1.849 178.354 176.600 -0.160 0.000 1.014 92 E CA 1.900 58.219 56.400 -0.134 0.000 0.819 92 E CB 0.089 29.717 29.700 -0.120 0.000 0.735 92 E HN 0.697 nan 8.360 nan 0.000 0.469 93 K N -0.750 119.485 120.400 -0.275 0.000 2.442 93 K HA -0.116 4.194 4.320 -0.018 0.000 0.198 93 K C 1.349 177.823 176.600 -0.210 0.000 1.042 93 K CA 1.175 57.300 56.287 -0.270 0.000 0.958 93 K CB -0.130 32.178 32.500 -0.322 0.000 0.766 93 K HN 0.146 nan 8.250 nan 0.000 0.474 94 H N 0.527 119.579 119.070 -0.030 0.000 2.592 94 H HA 0.242 4.787 4.556 -0.019 0.000 0.265 94 H C 0.379 175.592 175.328 -0.193 0.000 0.955 94 H CA -0.056 55.949 56.048 -0.072 0.000 1.175 94 H CB 0.198 29.984 29.762 0.040 0.000 1.433 94 H HN 0.093 nan 8.280 nan 0.000 0.537 95 L N 1.708 122.917 121.223 -0.024 0.000 2.371 95 L HA 0.188 4.518 4.340 -0.018 0.000 0.272 95 L C 0.034 176.871 176.870 -0.054 0.000 1.124 95 L CA -0.259 54.556 54.840 -0.041 0.000 0.816 95 L CB 0.795 42.827 42.059 -0.044 0.000 1.129 95 L HN 0.001 nan 8.230 nan 0.000 0.448 96 D N 1.825 122.200 120.400 -0.041 0.000 2.476 96 D HA 0.084 4.713 4.640 -0.018 0.000 0.251 96 D C 0.427 176.725 176.300 -0.004 0.000 1.291 96 D CA -0.461 53.523 54.000 -0.028 0.000 0.939 96 D CB 1.564 42.341 40.800 -0.038 0.000 1.221 96 D HN 0.537 nan 8.370 nan 0.000 0.567 97 Q N 2.737 122.535 119.800 -0.003 0.000 2.248 97 Q HA -0.187 4.142 4.340 -0.018 0.000 0.208 97 Q C 0.620 176.629 176.000 0.015 0.000 0.984 97 Q CA 1.290 57.096 55.803 0.005 0.000 0.875 97 Q CB 0.190 28.928 28.738 0.000 0.000 0.910 97 Q HN 0.397 nan 8.270 nan 0.000 0.433 98 N N -0.926 117.782 118.700 0.013 0.000 2.459 98 N HA -0.074 4.655 4.740 -0.018 0.000 0.181 98 N C 1.045 176.571 175.510 0.027 0.000 1.046 98 N CA 1.308 54.368 53.050 0.018 0.000 0.904 98 N CB 0.273 38.769 38.487 0.014 0.000 0.964 98 N HN 0.176 nan 8.380 nan 0.000 0.444 99 T N -0.942 113.632 114.554 0.033 0.000 3.041 99 T HA 0.154 4.493 4.350 -0.018 0.000 0.276 99 T C 1.313 176.058 174.700 0.074 0.000 0.948 99 T CA -0.289 61.839 62.100 0.046 0.000 0.885 99 T CB -0.027 68.864 68.868 0.039 0.000 1.175 99 T HN -0.076 nan 8.240 nan 0.000 0.529 100 L N 2.113 123.384 121.223 0.080 0.000 2.083 100 L HA 0.249 4.579 4.340 -0.018 0.000 0.209 100 L C 0.757 177.722 176.870 0.159 0.000 1.083 100 L CA 1.699 56.619 54.840 0.134 0.000 0.752 100 L CB -0.547 41.571 42.059 0.099 0.000 0.899 100 L HN 0.089 nan 8.230 nan 0.000 0.433 101 K N 1.517 121.982 120.400 0.109 0.000 3.540 101 K HA -0.263 4.047 4.320 -0.018 0.000 0.274 101 K C -0.074 176.613 176.600 0.146 0.000 0.890 101 K CA 0.682 57.033 56.287 0.107 0.000 0.701 101 K CB -2.460 30.096 32.500 0.094 0.000 1.523 101 K HN 0.541 nan 8.250 nan 0.000 0.450 102 N N 2.603 121.386 118.700 0.138 0.000 2.427 102 N HA -0.017 4.712 4.740 -0.018 0.000 0.269 102 N C -0.636 174.938 175.510 0.107 0.000 1.235 102 N CA 0.596 53.733 53.050 0.145 0.000 0.934 102 N CB 0.463 38.997 38.487 0.079 0.000 1.121 102 N HN 0.203 nan 8.380 nan 0.000 0.480 103 E N 1.850 122.127 120.200 0.129 0.000 2.331 103 E HA 0.372 4.711 4.350 -0.018 0.000 0.275 103 E C -1.013 175.634 176.600 0.078 0.000 0.895 103 E CA -0.809 55.648 56.400 0.095 0.000 0.753 103 E CB 1.828 31.597 29.700 0.115 0.000 1.216 103 E HN 0.341 nan 8.360 nan 0.000 0.434 104 T N 2.378 116.957 114.554 0.041 0.000 2.881 104 T HA 0.527 4.867 4.350 -0.018 0.000 0.290 104 T C -0.191 174.513 174.700 0.006 0.000 1.000 104 T CA -0.640 61.464 62.100 0.005 0.000 0.978 104 T CB 0.760 69.617 68.868 -0.018 0.000 0.997 104 T HN 0.463 nan 8.240 nan 0.000 0.443 105 I N 0.361 120.926 120.570 -0.008 0.000 2.648 105 I HA 0.758 4.917 4.170 -0.018 0.000 0.304 105 I C -1.047 175.050 176.117 -0.035 0.000 1.009 105 I CA -1.285 60.016 61.300 0.002 0.000 1.114 105 I CB 1.532 39.562 38.000 0.050 0.000 1.293 105 I HN 0.524 nan 8.210 nan 0.000 0.449 106 I N 4.901 125.456 120.570 -0.024 0.000 2.433 106 I HA 0.466 4.625 4.170 -0.018 0.000 0.292 106 I C -0.651 175.452 176.117 -0.022 0.000 1.001 106 I CA -0.992 60.288 61.300 -0.034 0.000 1.119 106 I CB 2.032 40.016 38.000 -0.028 0.000 1.289 106 I HN 0.346 nan 8.210 nan 0.000 0.438 107 V N 4.735 124.630 119.914 -0.031 0.000 2.513 107 V HA 0.515 4.625 4.120 -0.018 0.000 0.299 107 V C -0.054 176.034 176.094 -0.011 0.000 1.035 107 V CA -0.308 61.980 62.300 -0.019 0.000 0.889 107 V CB 1.943 33.749 31.823 -0.028 0.000 0.988 107 V HN 0.727 nan 8.190 nan 0.000 0.440 108 T N 2.895 117.448 114.554 -0.001 0.000 2.881 108 T HA 0.381 4.721 4.350 -0.018 0.000 0.290 108 T C 0.493 175.200 174.700 0.011 0.000 1.000 108 T CA -0.215 61.889 62.100 0.007 0.000 0.978 108 T CB 1.710 70.583 68.868 0.008 0.000 0.997 108 T HN 0.626 nan 8.240 nan 0.000 0.443 109 V N -0.173 119.752 119.914 0.018 0.000 3.621 109 V HA 0.359 4.468 4.120 -0.018 0.000 0.263 109 V C 0.401 176.507 176.094 0.022 0.000 1.272 109 V CA 0.081 62.393 62.300 0.020 0.000 1.080 109 V CB -0.064 31.773 31.823 0.024 0.000 0.816 109 V HN 0.797 nan 8.190 nan 0.000 0.451 110 D N 0.552 120.967 120.400 0.024 0.000 2.374 110 D HA 0.210 4.840 4.640 -0.018 0.000 0.239 110 D C 0.390 176.704 176.300 0.023 0.000 0.991 110 D CA 0.126 54.141 54.000 0.025 0.000 0.960 110 D CB 1.547 42.366 40.800 0.032 0.000 1.284 110 D HN 0.201 nan 8.370 nan 0.000 0.512 111 D N -0.752 119.661 120.400 0.022 0.000 2.312 111 D HA -0.191 4.438 4.640 -0.018 0.000 0.211 111 D C 1.097 177.411 176.300 0.023 0.000 0.964 111 D CA 1.077 55.090 54.000 0.020 0.000 0.877 111 D CB -0.159 40.651 40.800 0.017 0.000 0.924 111 D HN 0.398 nan 8.370 nan 0.000 0.515 112 Q N 0.176 119.993 119.800 0.028 0.000 2.425 112 Q HA 0.051 4.381 4.340 -0.018 0.000 0.204 112 Q C 0.085 176.106 176.000 0.034 0.000 0.933 112 Q CA 0.155 55.978 55.803 0.033 0.000 0.939 112 Q CB 0.118 28.881 28.738 0.041 0.000 1.044 112 Q HN 0.376 nan 8.270 nan 0.000 0.513 113 K N 0.462 120.880 120.400 0.030 0.000 3.035 113 K HA -0.213 4.097 4.320 -0.018 0.000 0.262 113 K C 0.487 177.107 176.600 0.033 0.000 1.024 113 K CA 0.544 56.848 56.287 0.027 0.000 0.748 113 K CB -0.872 31.641 32.500 0.022 0.000 1.247 113 K HN 0.194 nan 8.250 nan 0.000 0.482 114 K N -0.008 120.417 120.400 0.041 0.000 2.334 114 K HA 0.080 4.390 4.320 -0.018 0.000 0.195 114 K C 0.407 177.029 176.600 0.038 0.000 1.045 114 K CA 0.371 56.686 56.287 0.048 0.000 1.004 114 K CB 0.613 33.157 32.500 0.073 0.000 0.837 114 K HN 0.088 nan 8.250 nan 0.000 0.510 115 S N -0.640 115.083 115.700 0.039 0.000 2.566 115 S HA 0.728 5.187 4.470 -0.018 0.000 0.298 115 S C 0.096 174.717 174.600 0.035 0.000 1.083 115 S CA -0.289 57.935 58.200 0.041 0.000 0.978 115 S CB 2.238 65.468 63.200 0.050 0.000 1.073 115 S HN 0.476 nan 8.310 nan 0.000 0.491 116 G N 0.299 109.125 108.800 0.043 0.000 2.233 116 G HA2 0.453 4.403 3.960 -0.018 0.000 0.162 116 G HA3 0.453 4.403 3.960 -0.018 0.000 0.162 116 G C -0.405 174.513 174.900 0.030 0.000 1.327 116 G CA 0.024 45.142 45.100 0.030 0.000 1.187 116 G HN 1.324 nan 8.290 nan 0.000 0.479 117 G N -1.315 107.477 108.800 -0.014 0.000 2.554 117 G HA2 0.705 4.654 3.960 -0.018 0.000 0.306 117 G HA3 0.705 4.654 3.960 -0.018 0.000 0.306 117 G C -1.898 172.944 174.900 -0.097 0.000 1.320 117 G CA -0.180 44.888 45.100 -0.053 0.000 0.800 117 G HN 1.182 nan 8.290 nan 0.000 0.481 118 I N -0.317 120.161 120.570 -0.153 0.000 2.656 118 I HA 0.516 4.675 4.170 -0.018 0.000 0.292 118 I C -0.903 175.080 176.117 -0.224 0.000 1.144 118 I CA -1.050 60.159 61.300 -0.152 0.000 1.038 118 I CB 2.598 40.525 38.000 -0.122 0.000 1.244 118 I HN 0.273 nan 8.210 nan 0.000 0.420 119 V N 3.644 123.426 119.914 -0.220 0.000 2.531 119 V HA 0.530 4.639 4.120 -0.018 0.000 0.301 119 V C -0.356 175.624 176.094 -0.189 0.000 1.034 119 V CA -0.412 61.700 62.300 -0.313 0.000 0.865 119 V CB 2.003 33.464 31.823 -0.603 0.000 0.995 119 V HN 0.750 nan 8.190 nan 0.000 0.424 120 T N 3.436 117.944 114.554 -0.077 0.000 2.812 120 T HA 0.616 4.956 4.350 -0.018 0.000 0.282 120 T C -0.306 174.505 174.700 0.185 0.000 0.990 120 T CA -0.339 61.797 62.100 0.061 0.000 0.960 120 T CB 1.479 70.398 68.868 0.085 0.000 0.948 120 T HN 0.661 nan 8.240 nan 0.000 0.438 121 S N 2.544 118.360 115.700 0.193 0.000 2.570 121 S HA 0.932 5.391 4.470 -0.018 0.000 0.286 121 S C -1.200 173.620 174.600 0.367 0.000 1.099 121 S CA -0.852 57.481 58.200 0.222 0.000 0.913 121 S CB 1.175 64.457 63.200 0.136 0.000 1.085 121 S HN 0.718 nan 8.310 nan 0.000 0.480 122 F N -1.500 118.591 119.950 0.235 0.000 2.719 122 F HA 0.725 5.242 4.527 -0.018 0.000 0.309 122 F C -1.082 174.878 175.800 0.266 0.000 1.138 122 F CA -0.780 57.338 58.000 0.197 0.000 0.943 122 F CB 0.911 40.000 39.000 0.148 0.000 1.304 122 F HN 0.363 nan 8.300 nan 0.000 0.445 123 T N 3.610 118.361 114.554 0.330 0.000 2.829 123 T HA 0.766 5.105 4.350 -0.018 0.000 0.280 123 T C -0.599 174.299 174.700 0.330 0.000 0.999 123 T CA -0.553 61.699 62.100 0.254 0.000 0.983 123 T CB 1.369 70.333 68.868 0.159 0.000 0.968 123 T HN 0.780 nan 8.240 nan 0.000 0.446 124 I N -0.192 120.587 120.570 0.349 0.000 2.582 124 I HA 0.501 4.660 4.170 -0.018 0.000 0.292 124 I C -0.828 175.444 176.117 0.258 0.000 1.066 124 I CA -1.447 59.971 61.300 0.197 0.000 1.053 124 I CB 1.373 39.495 38.000 0.202 0.000 1.241 124 I HN 0.739 nan 8.210 nan 0.000 0.421 125 Y N 3.548 123.957 120.300 0.183 0.000 3.589 125 Y HA -0.298 4.241 4.550 -0.019 0.000 0.218 125 Y C 1.104 177.082 175.900 0.130 0.000 1.234 125 Y CA 1.022 59.209 58.100 0.145 0.000 1.576 125 Y CB -2.046 36.501 38.460 0.145 0.000 1.487 125 Y HN 1.054 nan 8.280 nan 0.000 0.616 126 N N -0.992 117.825 118.700 0.195 0.000 2.708 126 N HA -0.211 4.518 4.740 -0.018 0.000 0.251 126 N C -1.004 174.578 175.510 0.120 0.000 1.123 126 N CA 1.613 54.742 53.050 0.133 0.000 0.739 126 N CB -0.126 38.422 38.487 0.102 0.000 1.113 126 N HN 0.368 nan 8.380 nan 0.000 0.561 127 K N 0.630 121.143 120.400 0.188 0.000 2.244 127 K HA 0.378 4.687 4.320 -0.018 0.000 0.260 127 K C -0.081 176.582 176.600 0.104 0.000 0.951 127 K CA -0.563 55.798 56.287 0.124 0.000 0.826 127 K CB 1.754 34.440 32.500 0.310 0.000 1.108 127 K HN 0.233 nan 8.250 nan 0.000 0.433 128 R N 2.559 123.013 120.500 -0.077 0.000 2.255 128 R HA 0.344 4.674 4.340 -0.018 0.000 0.326 128 R C -0.885 175.283 176.300 -0.219 0.000 0.986 128 R CA -0.388 55.671 56.100 -0.068 0.000 0.847 128 R CB 0.385 30.655 30.300 -0.049 0.000 1.111 128 R HN 0.314 nan 8.270 nan 0.000 0.452 129 F N 1.560 121.329 119.950 -0.302 0.000 2.385 129 F HA 0.378 4.895 4.527 -0.016 0.000 0.336 129 F C 0.350 175.971 175.800 -0.298 0.000 1.100 129 F CA 0.088 57.887 58.000 -0.334 0.000 1.116 129 F CB 2.067 40.668 39.000 -0.665 0.000 1.166 129 F HN 0.382 nan 8.300 nan 0.000 0.511 130 S N 2.771 118.379 115.700 -0.153 0.000 2.538 130 S HA 0.648 5.107 4.470 -0.018 0.000 0.288 130 S C -1.358 173.062 174.600 -0.300 0.000 1.108 130 S CA -0.606 57.519 58.200 -0.126 0.000 0.971 130 S CB 0.941 64.053 63.200 -0.147 0.000 1.041 130 S HN 0.320 nan 8.310 nan 0.000 0.483 131 F N 1.428 121.437 119.950 0.099 0.000 2.467 131 F HA 0.517 5.034 4.527 -0.015 0.000 0.336 131 F C 0.666 176.398 175.800 -0.113 0.000 1.123 131 F CA -0.416 57.648 58.000 0.107 0.000 0.964 131 F CB 2.099 41.188 39.000 0.149 0.000 1.136 131 F HN 0.323 nan 8.300 nan 0.000 0.447 132 T N 1.551 116.046 114.554 -0.097 0.000 2.863 132 T HA 0.538 4.877 4.350 -0.018 0.000 0.285 132 T C -0.508 173.970 174.700 -0.370 0.000 1.009 132 T CA -0.597 61.219 62.100 -0.473 0.000 0.989 132 T CB 1.968 70.152 68.868 -1.139 0.000 1.004 132 T HN 0.597 nan 8.240 nan 0.000 0.455 133 T N 1.214 115.598 114.554 -0.283 0.000 2.916 133 T HA 0.805 5.144 4.350 -0.018 0.000 0.292 133 T C -1.100 173.580 174.700 -0.033 0.000 1.055 133 T CA -0.488 61.566 62.100 -0.076 0.000 1.009 133 T CB 1.144 70.010 68.868 -0.004 0.000 1.118 133 T HN 0.805 nan 8.240 nan 0.000 0.497 134 S N 2.599 118.417 115.700 0.197 0.000 2.596 134 S HA 0.832 5.292 4.470 -0.018 0.000 0.270 134 S C -1.536 173.180 174.600 0.193 0.000 1.155 134 S CA -1.064 57.276 58.200 0.233 0.000 0.827 134 S CB 2.093 65.597 63.200 0.508 0.000 1.130 134 S HN 0.759 nan 8.310 nan 0.000 0.467 135 R N 0.700 121.286 120.500 0.143 0.000 2.515 135 R HA 0.609 4.938 4.340 -0.018 0.000 0.278 135 R C -2.173 174.185 176.300 0.096 0.000 1.107 135 R CA -0.390 55.767 56.100 0.094 0.000 0.945 135 R CB 1.774 32.094 30.300 0.034 0.000 1.219 135 R HN 0.929 nan 8.270 nan 0.000 0.434 136 M N 2.169 121.830 119.600 0.103 0.000 2.501 136 M HA 0.419 4.888 4.480 -0.018 0.000 0.293 136 M C -0.967 175.380 176.300 0.078 0.000 1.192 136 M CA -0.260 55.095 55.300 0.091 0.000 0.886 136 M CB 2.182 34.848 32.600 0.110 0.000 1.710 136 M HN 0.565 nan 8.290 nan 0.000 0.457 137 S N 1.545 117.286 115.700 0.068 0.000 2.585 137 S HA 0.404 4.864 4.470 -0.018 0.000 0.277 137 S C 0.170 174.799 174.600 0.048 0.000 1.241 137 S CA -0.599 57.643 58.200 0.070 0.000 1.041 137 S CB 0.939 64.187 63.200 0.079 0.000 0.987 137 S HN 0.737 nan 8.310 nan 0.000 0.512 138 D N 1.402 121.831 120.400 0.049 0.000 2.182 138 D HA -0.097 4.533 4.640 -0.018 0.000 0.201 138 D C 1.409 177.715 176.300 0.011 0.000 0.986 138 D CA 1.512 55.525 54.000 0.022 0.000 0.847 138 D CB -0.041 40.780 40.800 0.036 0.000 0.942 138 D HN 0.826 nan 8.370 nan 0.000 0.467 139 E N 0.149 120.366 120.200 0.027 0.000 2.447 139 E HA -0.007 4.332 4.350 -0.018 0.000 0.195 139 E C -0.121 176.489 176.600 0.018 0.000 1.028 139 E CA -0.175 56.237 56.400 0.021 0.000 0.876 139 E CB 0.336 30.054 29.700 0.030 0.000 0.885 139 E HN 0.207 nan 8.360 nan 0.000 0.500 140 D N 1.367 121.780 120.400 0.021 0.000 2.493 140 D HA -0.029 4.600 4.640 -0.018 0.000 0.240 140 D C -0.192 176.115 176.300 0.012 0.000 1.142 140 D CA 0.311 54.324 54.000 0.021 0.000 0.872 140 D CB 1.071 41.888 40.800 0.029 0.000 1.173 140 D HN -0.185 nan 8.370 nan 0.000 0.467 141 V N 2.926 122.849 119.914 0.014 0.000 2.614 141 V HA 0.326 4.435 4.120 -0.018 0.000 0.291 141 V C 0.881 176.985 176.094 0.016 0.000 1.049 141 V CA 0.090 62.398 62.300 0.012 0.000 1.038 141 V CB 1.097 32.928 31.823 0.013 0.000 0.980 141 V HN 0.769 nan 8.190 nan 0.000 0.481 142 T N -0.218 114.345 114.554 0.016 0.000 2.864 142 T HA 0.321 4.660 4.350 -0.018 0.000 0.299 142 T C 0.949 175.666 174.700 0.028 0.000 1.166 142 T CA 0.026 62.141 62.100 0.024 0.000 1.007 142 T CB 1.646 70.531 68.868 0.028 0.000 1.219 142 T HN 0.667 nan 8.240 nan 0.000 0.506 143 S N 0.184 115.904 115.700 0.033 0.000 2.442 143 S HA -0.129 4.331 4.470 -0.018 0.000 0.236 143 S C 1.709 176.339 174.600 0.049 0.000 1.007 143 S CA 1.577 59.799 58.200 0.037 0.000 0.965 143 S CB -1.246 61.975 63.200 0.035 0.000 0.773 143 S HN 1.125 nan 8.310 nan 0.000 0.504 144 T N -1.866 112.724 114.554 0.059 0.000 3.040 144 T HA 0.274 4.613 4.350 -0.018 0.000 0.250 144 T C 0.700 175.426 174.700 0.043 0.000 1.058 144 T CA 0.260 62.400 62.100 0.066 0.000 0.988 144 T CB -0.904 68.025 68.868 0.102 0.000 0.993 144 T HN 0.586 nan 8.240 nan 0.000 0.519 145 N N 1.624 120.340 118.700 0.027 0.000 2.693 145 N HA -0.202 4.527 4.740 -0.018 0.000 0.249 145 N C -0.257 175.247 175.510 -0.011 0.000 1.119 145 N CA 0.882 53.937 53.050 0.009 0.000 0.717 145 N CB -0.990 37.503 38.487 0.011 0.000 1.071 145 N HN 0.850 nan 8.380 nan 0.000 0.555 146 T N -2.917 111.623 114.554 -0.023 0.000 2.910 146 T HA 0.406 4.745 4.350 -0.018 0.000 0.287 146 T C 0.978 175.568 174.700 -0.183 0.000 1.050 146 T CA -0.423 61.599 62.100 -0.129 0.000 1.011 146 T CB 1.702 70.517 68.868 -0.089 0.000 1.195 146 T HN 0.245 nan 8.240 nan 0.000 0.540 147 K N -0.414 119.752 120.400 -0.390 0.000 2.444 147 K HA 0.100 4.409 4.320 -0.018 0.000 0.193 147 K C -0.517 175.980 176.600 -0.172 0.000 1.024 147 K CA -0.280 55.849 56.287 -0.263 0.000 1.077 147 K CB -0.388 31.954 32.500 -0.263 0.000 0.833 147 K HN 0.665 nan 8.250 nan 0.000 0.517 148 Y N 1.094 121.453 120.300 0.098 0.000 2.326 148 Y HA 0.212 4.751 4.550 -0.018 0.000 0.333 148 Y C 0.994 176.991 175.900 0.162 0.000 1.240 148 Y CA -0.972 57.215 58.100 0.145 0.000 1.365 148 Y CB 0.788 39.360 38.460 0.186 0.000 1.289 148 Y HN 0.038 nan 8.280 nan 0.000 0.548 149 A N 3.540 126.597 122.820 0.394 0.000 3.074 149 A HA 0.145 4.454 4.320 -0.018 0.000 0.251 149 A C -1.052 176.734 177.584 0.337 0.000 1.695 149 A CA -0.021 52.206 52.037 0.318 0.000 1.343 149 A CB -1.344 17.839 19.000 0.305 0.000 1.078 149 A HN 0.666 nan 8.150 nan 0.000 0.644 150 Y N 0.432 120.729 120.300 -0.004 0.000 2.429 150 Y HA 0.579 5.118 4.550 -0.018 0.000 0.342 150 Y C -0.613 175.271 175.900 -0.027 0.000 1.004 150 Y CA -1.108 56.822 58.100 -0.284 0.000 1.075 150 Y CB 1.394 39.295 38.460 -0.932 0.000 1.214 150 Y HN 0.458 nan 8.280 nan 0.000 0.455 151 D N 2.369 122.413 120.400 -0.595 0.000 2.859 151 D HA 0.099 4.728 4.640 -0.018 0.000 0.223 151 D C 0.307 176.212 176.300 -0.658 0.000 1.218 151 D CA -0.036 53.714 54.000 -0.417 0.000 0.850 151 D CB 2.402 43.122 40.800 -0.134 0.000 1.656 151 D HN 0.741 nan 8.370 nan 0.000 0.484 152 T N 0.731 115.090 114.554 -0.325 0.000 2.962 152 T HA -0.049 4.290 4.350 -0.018 0.000 0.270 152 T C 1.587 176.250 174.700 -0.061 0.000 1.088 152 T CA 0.676 62.689 62.100 -0.146 0.000 1.127 152 T CB -0.014 68.900 68.868 0.077 0.000 0.883 152 T HN 0.358 nan 8.240 nan 0.000 0.493 153 R N 0.514 120.975 120.500 -0.065 0.000 2.193 153 R HA 0.195 4.524 4.340 -0.018 0.000 0.229 153 R C 1.865 178.188 176.300 0.039 0.000 1.110 153 R CA 0.836 56.934 56.100 -0.003 0.000 0.988 153 R CB -0.431 29.864 30.300 -0.009 0.000 0.871 153 R HN 0.418 nan 8.270 nan 0.000 0.458 154 L N -0.004 121.170 121.223 -0.082 0.000 2.592 154 L HA 0.094 4.423 4.340 -0.018 0.000 0.227 154 L C 0.270 177.037 176.870 -0.173 0.000 1.127 154 L CA -0.057 54.652 54.840 -0.218 0.000 0.884 154 L CB 0.179 41.976 42.059 -0.436 0.000 1.065 154 L HN -0.018 nan 8.230 nan 0.000 0.457 155 D N -0.685 119.795 120.400 0.134 0.000 2.443 155 D HA 0.048 4.678 4.640 -0.018 0.000 0.221 155 D C 0.194 176.780 176.300 0.476 0.000 1.097 155 D CA -0.426 53.838 54.000 0.440 0.000 0.865 155 D CB 0.730 41.851 40.800 0.535 0.000 1.034 155 D HN -0.030 nan 8.370 nan 0.000 0.511 156 Y N 1.283 121.687 120.300 0.173 0.000 2.477 156 Y HA -0.001 4.539 4.550 -0.017 0.000 0.303 156 Y C 2.236 178.152 175.900 0.026 0.000 1.202 156 Y CA 0.040 58.177 58.100 0.061 0.000 1.282 156 Y CB -0.294 38.170 38.460 0.007 0.000 1.071 156 Y HN 0.365 nan 8.280 nan 0.000 0.510 157 S N -1.455 114.365 115.700 0.201 0.000 2.548 157 S HA 0.072 4.531 4.470 -0.018 0.000 0.215 157 S C 1.001 175.621 174.600 0.034 0.000 0.976 157 S CA -0.095 58.117 58.200 0.020 0.000 0.908 157 S CB -0.054 63.081 63.200 -0.108 0.000 0.781 157 S HN 0.253 nan 8.310 nan 0.000 0.519 158 K N 1.344 121.800 120.400 0.093 0.000 2.981 158 K HA 0.322 4.631 4.320 -0.018 0.000 0.213 158 K C -0.489 176.101 176.600 -0.017 0.000 1.154 158 K CA -0.220 56.101 56.287 0.057 0.000 1.111 158 K CB 0.438 33.012 32.500 0.123 0.000 0.975 158 K HN 0.169 nan 8.250 nan 0.000 0.462 159 K N 0.554 120.913 120.400 -0.069 0.000 2.166 159 K HA 0.169 4.478 4.320 -0.018 0.000 0.245 159 K C 0.252 176.795 176.600 -0.096 0.000 0.967 159 K CA -0.579 55.629 56.287 -0.132 0.000 0.863 159 K CB 1.420 33.783 32.500 -0.229 0.000 1.107 159 K HN -0.040 nan 8.250 nan 0.000 0.436 160 D N 0.636 120.980 120.400 -0.094 0.000 2.144 160 D HA -0.155 4.474 4.640 -0.018 0.000 0.199 160 D C 0.088 176.341 176.300 -0.078 0.000 0.984 160 D CA 1.618 55.574 54.000 -0.074 0.000 0.834 160 D CB 0.200 40.960 40.800 -0.067 0.000 0.955 160 D HN 0.412 nan 8.370 nan 0.000 0.465 161 D N 0.678 121.022 120.400 -0.093 0.000 2.485 161 D HA 0.173 4.802 4.640 -0.018 0.000 0.256 161 D C -2.454 173.782 176.300 -0.108 0.000 1.141 161 D CA -2.045 51.899 54.000 -0.093 0.000 0.942 161 D CB 0.906 41.657 40.800 -0.082 0.000 1.003 161 D HN -0.020 nan 8.370 nan 0.000 0.507 162 P HA 0.150 nan 4.420 nan 0.000 0.275 162 P C -0.053 177.165 177.300 -0.137 0.000 1.228 162 P CA -0.420 62.611 63.100 -0.115 0.000 0.786 162 P CB 0.999 32.623 31.700 -0.127 0.000 0.927 163 S N 1.067 116.700 115.700 -0.112 0.000 2.580 163 S HA -0.004 4.455 4.470 -0.018 0.000 0.266 163 S C 1.218 175.625 174.600 -0.322 0.000 1.354 163 S CA -0.254 57.849 58.200 -0.161 0.000 1.008 163 S CB 0.136 63.282 63.200 -0.090 0.000 0.898 163 S HN 0.483 nan 8.310 nan 0.000 0.555 164 D N -0.047 120.071 120.400 -0.470 0.000 2.137 164 D HA 0.048 4.677 4.640 -0.018 0.000 0.202 164 D C -0.296 175.330 176.300 -1.124 0.000 0.970 164 D CA 1.264 54.769 54.000 -0.826 0.000 0.837 164 D CB 0.138 40.300 40.800 -1.064 0.000 0.981 164 D HN 0.402 nan 8.370 nan 0.000 0.475 165 F N 0.560 120.173 119.950 -0.562 0.000 2.507 165 F HA 0.427 4.945 4.527 -0.015 0.000 0.328 165 F C -0.535 174.876 175.800 -0.649 0.000 1.136 165 F CA -1.011 56.601 58.000 -0.648 0.000 0.930 165 F CB 1.603 40.140 39.000 -0.773 0.000 1.166 165 F HN -0.348 nan 8.300 nan 0.000 0.436 166 L N 3.933 124.749 121.223 -0.678 0.000 2.386 166 L HA 0.657 4.987 4.340 -0.018 0.000 0.271 166 L C -1.170 175.237 176.870 -0.773 0.000 0.993 166 L CA -0.406 54.110 54.840 -0.541 0.000 0.819 166 L CB 1.785 43.617 42.059 -0.378 0.000 1.294 166 L HN 0.416 nan 8.230 nan 0.000 0.414 167 F N 1.454 121.405 119.950 0.002 0.000 2.565 167 F HA 0.533 5.052 4.527 -0.013 0.000 0.313 167 F C -0.935 175.086 175.800 0.369 0.000 1.091 167 F CA -0.540 57.584 58.000 0.208 0.000 0.915 167 F CB 2.292 41.292 39.000 -0.000 0.000 1.208 167 F HN 0.373 nan 8.300 nan 0.000 0.453 168 W N 6.781 128.299 121.300 0.364 0.000 2.647 168 W HA 0.688 5.336 4.660 -0.019 0.000 0.328 168 W C -1.735 174.894 176.519 0.183 0.000 1.018 168 W CA -1.604 55.807 57.345 0.112 0.000 1.245 168 W CB 1.576 30.854 29.460 -0.304 0.000 1.356 168 W HN 0.532 nan 8.180 nan 0.000 0.443 169 I N 4.303 125.184 120.570 0.518 0.000 2.582 169 I HA 0.998 5.157 4.170 -0.018 0.000 0.292 169 I C 0.093 176.413 176.117 0.339 0.000 1.066 169 I CA -0.735 60.815 61.300 0.416 0.000 1.053 169 I CB 1.951 40.175 38.000 0.373 0.000 1.241 169 I HN 0.532 nan 8.210 nan 0.000 0.421 170 G N 3.531 112.506 108.800 0.292 0.000 2.369 170 G HA2 0.047 3.997 3.960 -0.018 0.000 0.293 170 G HA3 0.047 3.997 3.960 -0.018 0.000 0.293 170 G C -2.080 172.934 174.900 0.190 0.000 1.301 170 G CA -0.805 44.426 45.100 0.219 0.000 0.913 170 G HN 0.856 nan 8.290 nan 0.000 0.540 171 D N 0.481 120.960 120.400 0.131 0.000 2.344 171 D HA 0.313 4.942 4.640 -0.018 0.000 0.253 171 D C 1.572 177.948 176.300 0.126 0.000 1.255 171 D CA -0.310 53.752 54.000 0.103 0.000 0.894 171 D CB 0.584 41.392 40.800 0.013 0.000 1.067 171 D HN 0.335 nan 8.370 nan 0.000 0.492 172 L N 3.444 124.733 121.223 0.110 0.000 2.599 172 L HA 0.053 4.383 4.340 -0.018 0.000 0.230 172 L C 0.932 177.918 176.870 0.194 0.000 1.141 172 L CA -0.146 54.762 54.840 0.114 0.000 0.877 172 L CB -0.578 41.413 42.059 -0.114 0.000 1.009 172 L HN 0.481 nan 8.230 nan 0.000 0.447 173 N N -0.318 118.482 118.700 0.167 0.000 2.776 173 N HA -0.168 4.561 4.740 -0.018 0.000 0.250 173 N C -0.573 175.116 175.510 0.298 0.000 1.112 173 N CA 0.398 53.563 53.050 0.192 0.000 0.733 173 N CB -1.131 37.458 38.487 0.171 0.000 1.097 173 N HN 0.047 nan 8.380 nan 0.000 0.558 174 V N 1.117 121.181 119.914 0.249 0.000 2.439 174 V HA 0.585 4.694 4.120 -0.018 0.000 0.282 174 V C 0.683 176.907 176.094 0.216 0.000 1.039 174 V CA -0.344 62.101 62.300 0.242 0.000 0.913 174 V CB 1.669 33.507 31.823 0.026 0.000 0.983 174 V HN 0.108 nan 8.190 nan 0.000 0.460 175 R N 2.697 123.342 120.500 0.243 0.000 2.930 175 R HA 0.627 4.956 4.340 -0.018 0.000 0.257 175 R C -1.265 175.171 176.300 0.227 0.000 1.107 175 R CA -0.909 55.320 56.100 0.215 0.000 0.999 175 R CB 1.946 32.356 30.300 0.185 0.000 1.209 175 R HN 0.385 nan 8.270 nan 0.000 0.486 176 V N 1.644 121.680 119.914 0.204 0.000 2.385 176 V HA 0.127 4.237 4.120 -0.018 0.000 0.269 176 V C 0.654 176.846 176.094 0.164 0.000 1.043 176 V CA -0.180 62.250 62.300 0.218 0.000 0.906 176 V CB 0.930 32.852 31.823 0.165 0.000 0.995 176 V HN 0.608 nan 8.190 nan 0.000 0.467 177 E N 3.736 124.064 120.200 0.214 0.000 1.979 177 E HA 0.331 4.670 4.350 -0.018 0.000 0.285 177 E C 0.010 176.673 176.600 0.104 0.000 1.188 177 E CA 0.036 56.537 56.400 0.168 0.000 1.214 177 E CB 0.275 30.096 29.700 0.202 0.000 1.210 177 E HN 0.788 nan 8.360 nan 0.000 0.477 178 T N 1.451 115.982 114.554 -0.039 0.000 2.739 178 T HA 0.212 4.551 4.350 -0.018 0.000 0.303 178 T C -1.221 173.396 174.700 -0.137 0.000 1.389 178 T CA -0.917 61.063 62.100 -0.200 0.000 1.001 178 T CB 0.694 69.170 68.868 -0.653 0.000 1.436 178 T HN 0.530 nan 8.240 nan 0.000 0.500 179 N N 1.036 119.654 118.700 -0.138 0.000 2.424 179 N HA 0.522 5.251 4.740 -0.018 0.000 0.257 179 N C 1.287 176.736 175.510 -0.102 0.000 1.250 179 N CA 0.122 53.117 53.050 -0.093 0.000 0.946 179 N CB 0.659 39.101 38.487 -0.075 0.000 1.175 179 N HN 0.653 nan 8.380 nan 0.000 0.477 180 A N 0.434 123.197 122.820 -0.095 0.000 1.969 180 A HA -0.115 4.194 4.320 -0.018 0.000 0.218 180 A C 1.904 179.415 177.584 -0.121 0.000 1.169 180 A CA 1.582 53.543 52.037 -0.127 0.000 0.635 180 A CB -1.346 17.585 19.000 -0.116 0.000 0.810 180 A HN 0.821 nan 8.150 nan 0.000 0.445 181 T N -1.079 113.431 114.554 -0.075 0.000 2.674 181 T HA -0.188 4.151 4.350 -0.018 0.000 0.265 181 T C 1.938 176.619 174.700 -0.032 0.000 1.039 181 T CA 1.871 63.941 62.100 -0.050 0.000 1.150 181 T CB -0.508 68.344 68.868 -0.026 0.000 0.864 181 T HN 0.732 nan 8.240 nan 0.000 0.427 182 H N 1.643 120.628 119.070 -0.141 0.000 2.353 182 H HA 0.141 4.687 4.556 -0.017 0.000 0.300 182 H C 2.262 177.493 175.328 -0.161 0.000 1.090 182 H CA 1.501 57.458 56.048 -0.151 0.000 1.327 182 H CB -0.707 28.927 29.762 -0.214 0.000 1.383 182 H HN 0.315 nan 8.280 nan 0.000 0.508 183 A N 0.571 123.249 122.820 -0.237 0.000 1.883 183 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 183 A C 2.294 179.697 177.584 -0.303 0.000 1.186 183 A CA 2.088 53.945 52.037 -0.300 0.000 0.624 183 A CB -0.521 18.318 19.000 -0.270 0.000 0.822 183 A HN 0.389 nan 8.150 nan 0.000 0.444 184 K N 0.225 120.466 120.400 -0.266 0.000 2.097 184 K HA -0.065 4.245 4.320 -0.018 0.000 0.205 184 K C 2.248 178.749 176.600 -0.164 0.000 1.050 184 K CA 1.704 57.841 56.287 -0.250 0.000 0.938 184 K CB -0.600 31.778 32.500 -0.203 0.000 0.718 184 K HN 0.355 nan 8.250 nan 0.000 0.442 185 S N -0.048 115.568 115.700 -0.139 0.000 2.359 185 S HA -0.081 4.378 4.470 -0.018 0.000 0.224 185 S C 1.821 176.355 174.600 -0.110 0.000 1.035 185 S CA 1.358 59.502 58.200 -0.094 0.000 1.018 185 S CB -0.299 62.872 63.200 -0.049 0.000 0.876 185 S HN 0.383 nan 8.310 nan 0.000 0.448 186 L N 0.913 122.019 121.223 -0.196 0.000 2.083 186 L HA -0.063 4.266 4.340 -0.018 0.000 0.209 186 L C 2.484 179.314 176.870 -0.067 0.000 1.083 186 L CA 0.926 55.684 54.840 -0.137 0.000 0.752 186 L CB -0.613 41.335 42.059 -0.186 0.000 0.899 186 L HN 0.236 nan 8.230 nan 0.000 0.433 187 V N -0.221 119.629 119.914 -0.108 0.000 2.343 187 V HA -0.280 3.830 4.120 -0.018 0.000 0.247 187 V C 2.061 178.158 176.094 0.005 0.000 1.051 187 V CA 1.883 64.147 62.300 -0.059 0.000 1.036 187 V CB -0.503 31.223 31.823 -0.161 0.000 0.654 187 V HN 0.424 nan 8.190 nan 0.000 0.451 188 D N -0.190 120.201 120.400 -0.014 0.000 2.178 188 D HA -0.167 4.462 4.640 -0.018 0.000 0.201 188 D C 2.208 178.521 176.300 0.022 0.000 0.980 188 D CA 1.084 55.093 54.000 0.016 0.000 0.842 188 D CB -0.221 40.581 40.800 0.004 0.000 0.948 188 D HN 0.539 nan 8.370 nan 0.000 0.472 189 Q N -0.069 119.738 119.800 0.011 0.000 2.444 189 Q HA 0.016 4.346 4.340 -0.018 0.000 0.206 189 Q C 0.106 176.126 176.000 0.034 0.000 0.948 189 Q CA -0.086 55.729 55.803 0.021 0.000 0.946 189 Q CB 0.017 28.764 28.738 0.015 0.000 1.027 189 Q HN 0.107 nan 8.270 nan 0.000 0.513 190 N N 1.452 120.178 118.700 0.044 0.000 2.708 190 N HA -0.195 4.535 4.740 -0.018 0.000 0.249 190 N C -0.993 174.555 175.510 0.063 0.000 1.097 190 N CA 0.374 53.463 53.050 0.065 0.000 0.710 190 N CB -1.089 37.438 38.487 0.066 0.000 1.032 190 N HN 0.179 nan 8.380 nan 0.000 0.551 191 N N 0.989 119.722 118.700 0.054 0.000 3.034 191 N HA 0.125 4.854 4.740 -0.018 0.000 0.265 191 N C 1.147 176.712 175.510 0.092 0.000 1.166 191 N CA -0.405 52.679 53.050 0.057 0.000 1.081 191 N CB -0.081 38.431 38.487 0.043 0.000 1.378 191 N HN 0.236 nan 8.380 nan 0.000 0.520 192 I N 0.762 121.393 120.570 0.102 0.000 2.252 192 I HA -0.171 3.988 4.170 -0.018 0.000 0.245 192 I C 1.218 177.375 176.117 0.066 0.000 1.102 192 I CA 0.961 62.354 61.300 0.155 0.000 1.385 192 I CB -0.550 37.505 38.000 0.092 0.000 1.064 192 I HN 0.343 nan 8.210 nan 0.000 0.414 193 D N 0.838 121.240 120.400 0.003 0.000 2.178 193 D HA -0.086 4.544 4.640 -0.018 0.000 0.202 193 D C 2.286 178.582 176.300 -0.007 0.000 0.974 193 D CA 1.349 55.324 54.000 -0.042 0.000 0.841 193 D CB -0.383 40.391 40.800 -0.043 0.000 0.953 193 D HN 0.351 nan 8.370 nan 0.000 0.478 194 G N 0.865 109.690 108.800 0.043 0.000 2.421 194 G HA2 -0.213 3.736 3.960 -0.018 0.000 0.216 194 G HA3 -0.213 3.736 3.960 -0.018 0.000 0.216 194 G C 1.575 176.571 174.900 0.161 0.000 1.171 194 G CA 0.426 45.570 45.100 0.074 0.000 0.775 194 G HN 0.228 nan 8.290 nan 0.000 0.543 195 L N -0.052 121.305 121.223 0.223 0.000 2.072 195 L HA 0.182 4.512 4.340 -0.018 0.000 0.205 195 L C 2.634 179.760 176.870 0.427 0.000 1.079 195 L CA 1.743 56.816 54.840 0.389 0.000 0.752 195 L CB -0.429 41.828 42.059 0.330 0.000 0.906 195 L HN 0.217 nan 8.230 nan 0.000 0.436 196 M N -0.169 119.565 119.600 0.223 0.000 2.337 196 M HA -0.144 4.325 4.480 -0.018 0.000 0.261 196 M C 2.111 178.390 176.300 -0.035 0.000 1.067 196 M CA 1.637 56.931 55.300 -0.010 0.000 1.074 196 M CB -0.808 31.621 32.600 -0.285 0.000 1.395 196 M HN 0.340 nan 8.290 nan 0.000 0.431 197 A N -1.102 121.650 122.820 -0.112 0.000 2.032 197 A HA -0.167 4.142 4.320 -0.018 0.000 0.221 197 A C 1.711 179.035 177.584 -0.432 0.000 1.165 197 A CA 1.641 53.477 52.037 -0.335 0.000 0.645 197 A CB -1.134 17.570 19.000 -0.493 0.000 0.807 197 A HN 0.575 nan 8.150 nan 0.000 0.453 198 F N -0.414 119.587 119.950 0.085 0.000 2.727 198 F HA 0.172 4.688 4.527 -0.018 0.000 0.302 198 F C 0.735 176.601 175.800 0.109 0.000 1.097 198 F CA -0.352 57.706 58.000 0.097 0.000 1.330 198 F CB -0.066 39.004 39.000 0.117 0.000 1.084 198 F HN 0.195 nan 8.300 nan 0.000 0.578 199 D N 0.245 120.783 120.400 0.230 0.000 2.372 199 D HA 0.019 4.648 4.640 -0.018 0.000 0.243 199 D C 0.896 177.254 176.300 0.097 0.000 1.121 199 D CA 0.142 54.263 54.000 0.203 0.000 0.898 199 D CB 0.909 41.805 40.800 0.160 0.000 1.202 199 D HN 0.178 nan 8.370 nan 0.000 0.428 200 Q N 1.778 121.636 119.800 0.097 0.000 2.444 200 Q HA 0.042 4.371 4.340 -0.018 0.000 0.206 200 Q C 1.370 177.255 176.000 -0.191 0.000 0.948 200 Q CA -0.193 55.622 55.803 0.020 0.000 0.946 200 Q CB 0.166 29.004 28.738 0.166 0.000 1.027 200 Q HN 0.542 nan 8.270 nan 0.000 0.513 201 L N 1.920 123.037 121.223 -0.178 0.000 2.046 201 L HA -0.229 4.100 4.340 -0.018 0.000 0.208 201 L C 2.164 178.907 176.870 -0.211 0.000 1.077 201 L CA 1.957 56.636 54.840 -0.269 0.000 0.747 201 L CB -0.350 41.566 42.059 -0.239 0.000 0.896 201 L HN 0.129 nan 8.230 nan 0.000 0.432 202 K N -0.789 119.526 120.400 -0.141 0.000 2.097 202 K HA -0.209 4.100 4.320 -0.018 0.000 0.206 202 K C 1.955 178.499 176.600 -0.093 0.000 1.049 202 K CA 1.591 57.813 56.287 -0.107 0.000 0.933 202 K CB -0.483 31.966 32.500 -0.085 0.000 0.717 202 K HN 0.298 nan 8.250 nan 0.000 0.442 203 K N 0.904 121.253 120.400 -0.086 0.000 2.026 203 K HA -0.095 4.214 4.320 -0.018 0.000 0.208 203 K C 2.490 179.047 176.600 -0.070 0.000 1.048 203 K CA 1.390 57.655 56.287 -0.036 0.000 0.929 203 K CB -0.366 32.161 32.500 0.045 0.000 0.713 203 K HN 0.302 nan 8.250 nan 0.000 0.439 204 A N 2.214 124.876 122.820 -0.262 0.000 1.883 204 A HA -0.237 4.072 4.320 -0.018 0.000 0.217 204 A C 1.950 179.451 177.584 -0.138 0.000 1.186 204 A CA 1.810 53.674 52.037 -0.289 0.000 0.624 204 A CB -0.385 18.282 19.000 -0.554 0.000 0.822 204 A HN 0.248 nan 8.150 nan 0.000 0.444 205 K N -0.402 119.926 120.400 -0.120 0.000 2.097 205 K HA -0.123 4.187 4.320 -0.018 0.000 0.205 205 K C 1.896 178.452 176.600 -0.073 0.000 1.050 205 K CA 1.435 57.667 56.287 -0.090 0.000 0.938 205 K CB -0.176 32.282 32.500 -0.070 0.000 0.718 205 K HN 0.617 nan 8.250 nan 0.000 0.442 206 E N 1.105 121.271 120.200 -0.056 0.000 2.153 206 E HA -0.182 4.157 4.350 -0.018 0.000 0.194 206 E C 1.460 178.044 176.600 -0.027 0.000 0.988 206 E CA 0.873 57.252 56.400 -0.034 0.000 0.811 206 E CB 0.083 29.771 29.700 -0.019 0.000 0.746 206 E HN 0.300 nan 8.360 nan 0.000 0.466 207 Q N 0.353 120.139 119.800 -0.023 0.000 2.329 207 Q HA -0.018 4.311 4.340 -0.018 0.000 0.208 207 Q C -0.452 175.513 176.000 -0.058 0.000 0.934 207 Q CA 0.044 55.839 55.803 -0.013 0.000 0.951 207 Q CB 0.342 29.104 28.738 0.040 0.000 1.017 207 Q HN 0.036 nan 8.270 nan 0.000 0.490 208 K N -0.396 119.953 120.400 -0.086 0.000 3.069 208 K HA -0.197 4.112 4.320 -0.018 0.000 0.267 208 K C -0.571 175.861 176.600 -0.279 0.000 1.082 208 K CA 0.819 57.031 56.287 -0.125 0.000 0.782 208 K CB -2.433 30.026 32.500 -0.068 0.000 1.230 208 K HN 0.344 nan 8.250 nan 0.000 0.488 209 L N -0.160 120.826 121.223 -0.396 0.000 2.334 209 L HA 0.467 4.796 4.340 -0.018 0.000 0.275 209 L C 1.087 177.481 176.870 -0.795 0.000 1.036 209 L CA -0.992 53.293 54.840 -0.926 0.000 0.807 209 L CB 0.351 41.967 42.059 -0.737 0.000 1.231 209 L HN 0.161 nan 8.230 nan 0.000 0.438 210 F N -0.083 119.201 119.950 -1.110 0.000 3.091 210 F HA -0.227 4.289 4.527 -0.017 0.000 0.288 210 F C 0.652 176.471 175.800 0.032 0.000 0.907 210 F CA 0.264 57.941 58.000 -0.537 0.000 1.028 210 F CB -1.420 37.248 39.000 -0.554 0.000 1.022 210 F HN 0.603 nan 8.300 nan 0.000 0.665 211 D N 1.122 121.593 120.400 0.117 0.000 2.412 211 D HA 0.356 4.986 4.640 -0.018 0.000 0.257 211 D C 1.240 177.644 176.300 0.173 0.000 1.217 211 D CA 1.821 55.885 54.000 0.106 0.000 0.897 211 D CB 0.701 41.517 40.800 0.026 0.000 1.132 211 D HN 0.625 nan 8.370 nan 0.000 0.493 212 G N 3.141 111.973 108.800 0.054 0.000 2.179 212 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.260 212 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.260 212 G C -0.006 174.791 174.900 -0.172 0.000 0.977 212 G CA 0.114 45.167 45.100 -0.079 0.000 0.641 212 G HN 0.464 nan 8.290 nan 0.000 0.533 213 W N 0.894 122.131 121.300 -0.106 0.000 2.315 213 W HA 0.643 5.292 4.660 -0.019 0.000 0.316 213 W C 0.518 176.877 176.519 -0.266 0.000 1.211 213 W CA -0.091 57.161 57.345 -0.155 0.000 1.201 213 W CB 1.275 30.714 29.460 -0.035 0.000 1.184 213 W HN 0.036 nan 8.180 nan 0.000 0.544 214 T N 2.779 117.173 114.554 -0.267 0.000 2.823 214 T HA 0.254 4.593 4.350 -0.018 0.000 0.279 214 T C -0.811 173.694 174.700 -0.324 0.000 0.998 214 T CA -0.764 61.080 62.100 -0.427 0.000 0.994 214 T CB 1.475 69.842 68.868 -0.834 0.000 0.960 214 T HN 0.355 nan 8.240 nan 0.000 0.448 215 E N 2.859 122.978 120.200 -0.135 0.000 2.204 215 E HA 0.420 4.759 4.350 -0.018 0.000 0.276 215 E C -2.380 174.249 176.600 0.048 0.000 0.974 215 E CA -2.383 53.999 56.400 -0.031 0.000 0.815 215 E CB 0.903 30.585 29.700 -0.030 0.000 1.119 215 E HN 0.253 nan 8.360 nan 0.000 0.393 216 P HA -0.069 nan 4.420 nan 0.000 0.270 216 P C -1.146 176.239 177.300 0.141 0.000 1.223 216 P CA -0.021 63.136 63.100 0.096 0.000 0.785 216 P CB 0.356 31.967 31.700 -0.149 0.000 0.923 217 Q N 1.111 120.995 119.800 0.140 0.000 2.300 217 Q HA 0.134 4.463 4.340 -0.018 0.000 0.280 217 Q C -1.124 174.950 176.000 0.124 0.000 1.033 217 Q CA -0.129 55.723 55.803 0.082 0.000 0.903 217 Q CB 0.221 28.989 28.738 0.049 0.000 1.195 217 Q HN 0.140 nan 8.270 nan 0.000 0.386 218 V N 4.945 124.797 119.914 -0.102 0.000 2.383 218 V HA 0.166 4.275 4.120 -0.018 0.000 0.275 218 V C 0.970 176.839 176.094 -0.376 0.000 1.036 218 V CA 0.297 62.339 62.300 -0.429 0.000 0.889 218 V CB 1.050 32.324 31.823 -0.915 0.000 0.985 218 V HN 1.071 nan 8.190 nan 0.000 0.459 219 T N 0.558 114.961 114.554 -0.251 0.000 3.040 219 T HA 0.279 4.619 4.350 -0.018 0.000 0.266 219 T C 0.181 174.918 174.700 0.061 0.000 1.005 219 T CA -0.170 61.901 62.100 -0.048 0.000 0.906 219 T CB -0.179 68.731 68.868 0.071 0.000 1.082 219 T HN 0.352 nan 8.240 nan 0.000 0.531 220 F N 1.428 121.449 119.950 0.119 0.000 2.378 220 F HA 0.771 5.291 4.527 -0.012 0.000 0.325 220 F C 0.316 176.372 175.800 0.426 0.000 1.097 220 F CA -1.783 56.337 58.000 0.201 0.000 1.079 220 F CB 0.733 39.810 39.000 0.128 0.000 1.240 220 F HN -0.296 nan 8.300 nan 0.000 0.519 221 K N 1.382 122.085 120.400 0.505 0.000 2.230 221 K HA 0.241 4.550 4.320 -0.018 0.000 0.253 221 K C -2.422 174.370 176.600 0.320 0.000 1.008 221 K CA -1.340 55.181 56.287 0.391 0.000 0.910 221 K CB -0.059 32.651 32.500 0.350 0.000 0.994 221 K HN 0.363 nan 8.250 nan 0.000 0.495 222 P HA -0.111 nan 4.420 nan 0.000 0.264 222 P C 0.200 177.568 177.300 0.113 0.000 1.179 222 P CA 0.622 63.277 63.100 -0.742 0.000 0.763 222 P CB 0.392 31.597 31.700 -0.825 0.000 0.806 223 T N -0.320 114.356 114.554 0.202 0.000 3.144 223 T HA 0.162 4.501 4.350 -0.018 0.000 0.249 223 T C -0.143 174.909 174.700 0.587 0.000 1.089 223 T CA 0.122 62.526 62.100 0.506 0.000 0.989 223 T CB -0.605 68.533 68.868 0.451 0.000 0.992 223 T HN 0.412 nan 8.240 nan 0.000 0.540 224 Y N 0.327 120.701 120.300 0.123 0.000 2.592 224 Y HA 0.525 5.064 4.550 -0.019 0.000 0.334 224 Y C -1.536 174.254 175.900 -0.183 0.000 1.136 224 Y CA -1.658 56.392 58.100 -0.082 0.000 1.042 224 Y CB 1.583 39.952 38.460 -0.151 0.000 1.325 224 Y HN -0.045 nan 8.280 nan 0.000 0.457 225 K N 4.580 124.512 120.400 -0.780 0.000 2.235 225 K HA 0.478 4.787 4.320 -0.018 0.000 0.266 225 K C -1.869 174.375 176.600 -0.595 0.000 0.980 225 K CA -0.389 55.270 56.287 -1.046 0.000 0.849 225 K CB 0.600 32.260 32.500 -1.401 0.000 1.098 225 K HN 0.581 nan 8.250 nan 0.000 0.445 226 F N 2.600 122.427 119.950 -0.205 0.000 2.432 226 F HA 0.335 4.854 4.527 -0.013 0.000 0.329 226 F C 0.503 176.243 175.800 -0.100 0.000 1.076 226 F CA -0.634 57.261 58.000 -0.175 0.000 1.018 226 F CB 1.366 40.269 39.000 -0.162 0.000 1.201 226 F HN 0.252 nan 8.300 nan 0.000 0.489 227 K N 3.429 123.904 120.400 0.125 0.000 2.349 227 K HA 0.229 4.538 4.320 -0.018 0.000 0.288 227 K C -2.511 174.154 176.600 0.109 0.000 1.058 227 K CA -1.654 54.682 56.287 0.082 0.000 0.953 227 K CB 0.177 32.704 32.500 0.045 0.000 0.997 227 K HN 0.157 nan 8.250 nan 0.000 0.477 228 P HA -0.118 nan 4.420 nan 0.000 0.263 228 P C -0.581 176.753 177.300 0.058 0.000 1.175 228 P CA 0.658 63.818 63.100 0.100 0.000 0.761 228 P CB 0.219 31.979 31.700 0.099 0.000 0.794 229 N N -1.795 116.929 118.700 0.040 0.000 2.863 229 N HA -0.185 4.544 4.740 -0.018 0.000 0.245 229 N C -0.017 175.479 175.510 -0.025 0.000 1.001 229 N CA 1.609 54.662 53.050 0.004 0.000 0.901 229 N CB -1.916 36.580 38.487 0.015 0.000 1.124 229 N HN 0.622 nan 8.380 nan 0.000 0.582 230 T N -4.257 110.282 114.554 -0.026 0.000 2.910 230 T HA 0.434 4.773 4.350 -0.018 0.000 0.287 230 T C -0.223 174.417 174.700 -0.101 0.000 1.050 230 T CA -0.869 61.210 62.100 -0.035 0.000 1.011 230 T CB 2.009 70.884 68.868 0.012 0.000 1.195 230 T HN -0.044 nan 8.240 nan 0.000 0.540 231 D N 0.370 120.719 120.400 -0.086 0.000 2.427 231 D HA 0.177 4.806 4.640 -0.018 0.000 0.224 231 D C -0.263 176.090 176.300 0.088 0.000 1.157 231 D CA 0.041 53.967 54.000 -0.123 0.000 0.828 231 D CB 0.539 41.274 40.800 -0.109 0.000 0.974 231 D HN 0.584 nan 8.370 nan 0.000 0.498 232 E N 0.425 120.699 120.200 0.124 0.000 2.174 232 E HA 0.184 4.523 4.350 -0.018 0.000 0.282 232 E C -0.622 175.975 176.600 -0.005 0.000 0.992 232 E CA -0.562 55.880 56.400 0.070 0.000 0.803 232 E CB 1.134 30.863 29.700 0.048 0.000 1.090 232 E HN 0.074 nan 8.360 nan 0.000 0.396 233 Y N 1.795 122.052 120.300 -0.072 0.000 2.526 233 Y HA -0.044 4.496 4.550 -0.016 0.000 0.330 233 Y C 0.744 176.516 175.900 -0.213 0.000 1.156 233 Y CA 0.074 57.975 58.100 -0.333 0.000 1.419 233 Y CB 0.431 38.654 38.460 -0.394 0.000 1.250 233 Y HN 0.426 nan 8.280 nan 0.000 0.540 234 D N 4.380 124.718 120.400 -0.103 0.000 2.365 234 D HA 0.098 4.728 4.640 -0.018 0.000 0.237 234 D C 0.013 176.237 176.300 -0.127 0.000 1.190 234 D CA 0.069 54.010 54.000 -0.098 0.000 0.867 234 D CB 0.558 41.287 40.800 -0.119 0.000 1.050 234 D HN 0.597 nan 8.370 nan 0.000 0.491 235 L N 2.967 124.138 121.223 -0.088 0.000 2.627 235 L HA 0.002 4.331 4.340 -0.018 0.000 0.232 235 L C 2.164 178.977 176.870 -0.096 0.000 1.150 235 L CA -0.025 54.751 54.840 -0.108 0.000 0.917 235 L CB -0.274 41.733 42.059 -0.088 0.000 1.104 235 L HN 0.351 nan 8.230 nan 0.000 0.445 236 S N -0.373 115.274 115.700 -0.088 0.000 2.442 236 S HA 0.024 4.483 4.470 -0.018 0.000 0.236 236 S C 0.964 175.520 174.600 -0.072 0.000 1.007 236 S CA 0.427 58.587 58.200 -0.066 0.000 0.965 236 S CB -0.105 63.065 63.200 -0.050 0.000 0.773 236 S HN 0.310 nan 8.310 nan 0.000 0.504 237 A N 0.784 123.528 122.820 -0.126 0.000 2.374 237 A HA 0.666 4.976 4.320 -0.018 0.000 0.317 237 A C -0.061 177.439 177.584 -0.140 0.000 1.094 237 A CA -0.662 51.312 52.037 -0.104 0.000 0.765 237 A CB 0.995 19.921 19.000 -0.123 0.000 1.268 237 A HN 0.171 nan 8.150 nan 0.000 0.438 238 T N 4.135 118.639 114.554 -0.083 0.000 2.867 238 T HA 0.313 4.652 4.350 -0.018 0.000 0.297 238 T C -2.360 172.236 174.700 -0.172 0.000 0.989 238 T CA 0.134 62.158 62.100 -0.128 0.000 1.159 238 T CB -0.086 68.740 68.868 -0.071 0.000 0.928 238 T HN 0.402 nan 8.240 nan 0.000 0.538 239 P HA 0.149 nan 4.420 nan 0.000 0.262 239 P C -0.674 176.426 177.300 -0.333 0.000 1.182 239 P CA 0.198 63.022 63.100 -0.461 0.000 0.761 239 P CB 0.476 31.629 31.700 -0.911 0.000 0.795 240 S N 1.664 117.249 115.700 -0.192 0.000 2.618 240 S HA 0.451 4.910 4.470 -0.018 0.000 0.277 240 S C -1.333 173.192 174.600 -0.125 0.000 1.138 240 S CA -0.609 57.530 58.200 -0.102 0.000 0.844 240 S CB 1.136 64.435 63.200 0.164 0.000 1.127 240 S HN 0.353 nan 8.310 nan 0.000 0.474 241 W N 3.239 124.645 121.300 0.178 0.000 2.367 241 W HA 0.236 4.883 4.660 -0.020 0.000 0.329 241 W C 1.182 177.816 176.519 0.190 0.000 1.066 241 W CA -0.507 56.960 57.345 0.203 0.000 1.435 241 W CB 0.393 29.930 29.460 0.129 0.000 1.296 241 W HN 0.992 nan 8.180 nan 0.000 0.401 242 T N -1.746 113.043 114.554 0.391 0.000 2.914 242 T HA -0.017 4.322 4.350 -0.018 0.000 0.240 242 T C 0.450 175.316 174.700 0.276 0.000 1.025 242 T CA 0.349 62.616 62.100 0.278 0.000 1.198 242 T CB -0.199 68.836 68.868 0.279 0.000 0.892 242 T HN 0.106 nan 8.240 nan 0.000 0.417 243 D N 2.719 123.307 120.400 0.313 0.000 2.425 243 D HA 0.246 4.875 4.640 -0.018 0.000 0.247 243 D C 0.015 176.518 176.300 0.339 0.000 1.147 243 D CA 0.340 54.506 54.000 0.277 0.000 0.879 243 D CB 0.714 41.671 40.800 0.261 0.000 1.179 243 D HN 0.267 nan 8.370 nan 0.000 0.456 244 R N 0.631 121.319 120.500 0.314 0.000 2.836 244 R HA 0.747 5.076 4.340 -0.018 0.000 0.269 244 R C -1.006 175.533 176.300 0.398 0.000 1.010 244 R CA -1.078 55.251 56.100 0.382 0.000 0.930 244 R CB 1.802 32.214 30.300 0.187 0.000 1.218 244 R HN 0.379 nan 8.270 nan 0.000 0.473 245 A N 2.190 125.287 122.820 0.461 0.000 2.353 245 A HA 0.702 5.012 4.320 -0.018 0.000 0.299 245 A C -0.882 176.887 177.584 0.309 0.000 1.089 245 A CA -0.642 51.644 52.037 0.414 0.000 0.736 245 A CB 0.902 20.204 19.000 0.503 0.000 1.195 245 A HN 0.489 nan 8.150 nan 0.000 0.447 246 L N 2.343 123.790 121.223 0.374 0.000 2.341 246 L HA 0.767 5.096 4.340 -0.018 0.000 0.267 246 L C -0.698 176.515 176.870 0.572 0.000 1.009 246 L CA -1.040 54.015 54.840 0.359 0.000 0.819 246 L CB 1.969 44.166 42.059 0.230 0.000 1.323 246 L HN 0.856 nan 8.230 nan 0.000 0.425 247 Y N 0.400 120.861 120.300 0.267 0.000 2.553 247 Y HA 0.822 5.363 4.550 -0.016 0.000 0.347 247 Y C -0.917 174.806 175.900 -0.296 0.000 1.019 247 Y CA -1.226 56.792 58.100 -0.136 0.000 1.032 247 Y CB 1.715 39.940 38.460 -0.391 0.000 1.284 247 Y HN 0.599 nan 8.280 nan 0.000 0.466 248 K N 0.494 120.547 120.400 -0.579 0.000 2.578 248 K HA 0.690 5.000 4.320 -0.018 0.000 0.287 248 K C -1.831 174.442 176.600 -0.545 0.000 1.010 248 K CA -0.942 54.963 56.287 -0.636 0.000 0.889 248 K CB 2.020 33.916 32.500 -1.007 0.000 1.514 248 K HN 0.714 nan 8.250 nan 0.000 0.424 249 S N -0.592 114.860 115.700 -0.414 0.000 2.482 249 S HA 0.468 4.927 4.470 -0.018 0.000 0.303 249 S C 0.660 175.035 174.600 -0.375 0.000 1.091 249 S CA -0.161 57.794 58.200 -0.408 0.000 1.057 249 S CB 1.141 64.146 63.200 -0.325 0.000 1.031 249 S HN 0.779 nan 8.310 nan 0.000 0.485 250 G N 1.555 110.137 108.800 -0.364 0.000 2.650 250 G HA2 0.042 3.991 3.960 -0.018 0.000 0.214 250 G HA3 0.042 3.991 3.960 -0.018 0.000 0.214 250 G C 0.851 175.610 174.900 -0.236 0.000 1.136 250 G CA 0.880 45.817 45.100 -0.272 0.000 0.789 250 G HN 0.882 nan 8.290 nan 0.000 0.536 251 T N -4.388 110.003 114.554 -0.272 0.000 3.288 251 T HA 0.444 4.784 4.350 -0.018 0.000 0.293 251 T C 1.456 176.035 174.700 -0.201 0.000 1.008 251 T CA 0.695 62.657 62.100 -0.230 0.000 0.929 251 T CB 0.451 69.161 68.868 -0.263 0.000 1.152 251 T HN 1.123 nan 8.240 nan 0.000 0.517 252 G N 2.034 110.722 108.800 -0.187 0.000 2.148 252 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.254 252 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.254 252 G C 0.040 174.868 174.900 -0.120 0.000 0.981 252 G CA -0.147 44.872 45.100 -0.134 0.000 0.670 252 G HN 0.582 nan 8.290 nan 0.000 0.528 253 K N 1.101 121.394 120.400 -0.179 0.000 2.326 253 K HA 0.362 4.671 4.320 -0.018 0.000 0.275 253 K C 0.562 177.163 176.600 0.002 0.000 1.018 253 K CA 0.057 56.274 56.287 -0.116 0.000 0.962 253 K CB 0.631 32.933 32.500 -0.330 0.000 0.953 253 K HN 0.155 nan 8.250 nan 0.000 0.475 254 T N 3.459 118.060 114.554 0.080 0.000 2.832 254 T HA 0.364 4.704 4.350 -0.018 0.000 0.296 254 T C 0.502 175.294 174.700 0.153 0.000 0.968 254 T CA -0.182 61.976 62.100 0.097 0.000 1.107 254 T CB 0.172 69.086 68.868 0.078 0.000 0.916 254 T HN 0.305 nan 8.240 nan 0.000 0.517 255 I N 3.464 124.110 120.570 0.127 0.000 2.439 255 I HA 0.293 4.452 4.170 -0.018 0.000 0.285 255 I C -0.450 175.662 176.117 -0.008 0.000 1.021 255 I CA -0.863 60.480 61.300 0.071 0.000 1.091 255 I CB 1.959 39.963 38.000 0.007 0.000 1.242 255 I HN 0.382 nan 8.210 nan 0.000 0.439 256 Q N 9.557 129.383 119.800 0.043 0.000 2.381 256 Q HA 0.459 4.788 4.340 -0.018 0.000 0.263 256 Q C -2.591 173.441 176.000 0.054 0.000 1.030 256 Q CA -2.205 53.621 55.803 0.039 0.000 0.772 256 Q CB 1.601 30.374 28.738 0.058 0.000 1.232 256 Q HN 0.189 nan 8.270 nan 0.000 0.476 257 P HA -0.040 nan 4.420 nan 0.000 0.264 257 P C -0.140 177.098 177.300 -0.103 0.000 1.193 257 P CA 0.421 63.433 63.100 -0.147 0.000 0.763 257 P CB 0.838 32.471 31.700 -0.111 0.000 0.810 258 L N 1.504 122.630 121.223 -0.162 0.000 2.286 258 L HA 0.095 4.424 4.340 -0.018 0.000 0.203 258 L C 1.221 178.046 176.870 -0.075 0.000 1.068 258 L CA 0.838 55.631 54.840 -0.079 0.000 0.811 258 L CB -0.194 41.830 42.059 -0.059 0.000 0.989 258 L HN 0.478 nan 8.230 nan 0.000 0.467 259 S N -2.110 113.508 115.700 -0.137 0.000 2.596 259 S HA 0.559 5.019 4.470 -0.018 0.000 0.270 259 S C -1.619 172.971 174.600 -0.017 0.000 1.155 259 S CA -0.596 57.571 58.200 -0.055 0.000 0.827 259 S CB 2.511 65.672 63.200 -0.065 0.000 1.130 259 S HN 0.063 nan 8.310 nan 0.000 0.467 260 Y N 1.447 121.706 120.300 -0.069 0.000 2.287 260 Y HA 0.557 5.096 4.550 -0.019 0.000 0.321 260 Y C -1.827 174.123 175.900 0.083 0.000 1.173 260 Y CA -1.065 57.042 58.100 0.012 0.000 1.124 260 Y CB 1.010 39.545 38.460 0.126 0.000 1.201 260 Y HN 0.985 nan 8.280 nan 0.000 0.421 261 N N 2.990 121.500 118.700 -0.317 0.000 2.367 261 N HA 0.338 5.067 4.740 -0.018 0.000 0.278 261 N C -1.257 173.667 175.510 -0.976 0.000 1.117 261 N CA -0.637 52.011 53.050 -0.671 0.000 0.867 261 N CB 2.317 40.642 38.487 -0.271 0.000 1.649 261 N HN 0.517 nan 8.380 nan 0.000 0.479 262 S N 0.544 115.452 115.700 -1.321 0.000 2.585 262 S HA 0.428 4.887 4.470 -0.018 0.000 0.273 262 S C 0.243 174.620 174.600 -0.373 0.000 1.339 262 S CA -0.550 57.217 58.200 -0.720 0.000 1.028 262 S CB 0.552 63.476 63.200 -0.459 0.000 0.906 262 S HN 0.426 nan 8.310 nan 0.000 0.528 263 L N 2.581 123.643 121.223 -0.268 0.000 2.371 263 L HA 0.267 4.597 4.340 -0.018 0.000 0.262 263 L C 1.491 178.286 176.870 -0.124 0.000 1.054 263 L CA -0.520 54.239 54.840 -0.135 0.000 0.924 263 L CB 0.328 42.370 42.059 -0.029 0.000 1.295 263 L HN 1.055 nan 8.230 nan 0.000 0.441 264 T N -3.154 111.306 114.554 -0.158 0.000 3.007 264 T HA -0.106 4.234 4.350 -0.018 0.000 0.270 264 T C 1.470 176.043 174.700 -0.212 0.000 1.107 264 T CA 0.650 62.626 62.100 -0.207 0.000 1.118 264 T CB -0.118 68.632 68.868 -0.197 0.000 0.889 264 T HN 0.372 nan 8.240 nan 0.000 0.506 265 N N 1.035 119.610 118.700 -0.208 0.000 2.289 265 N HA -0.041 4.689 4.740 -0.018 0.000 0.184 265 N C -0.424 174.834 175.510 -0.421 0.000 1.016 265 N CA 0.718 53.579 53.050 -0.316 0.000 0.872 265 N CB -0.420 37.834 38.487 -0.390 0.000 0.973 265 N HN 0.588 nan 8.380 nan 0.000 0.433 266 Y N 0.921 121.085 120.300 -0.226 0.000 2.650 266 Y HA 0.190 4.723 4.550 -0.027 0.000 0.343 266 Y C 1.074 176.871 175.900 -0.173 0.000 1.078 266 Y CA -0.232 57.732 58.100 -0.226 0.000 1.356 266 Y CB 0.517 38.684 38.460 -0.489 0.000 1.204 266 Y HN -0.143 nan 8.280 nan 0.000 0.508 267 K N 1.625 122.023 120.400 -0.003 0.000 2.373 267 K HA 0.056 4.365 4.320 -0.018 0.000 0.202 267 K C 0.684 177.349 176.600 0.108 0.000 1.025 267 K CA 0.062 56.337 56.287 -0.021 0.000 1.115 267 K CB 0.507 32.941 32.500 -0.110 0.000 0.858 267 K HN 0.601 nan 8.250 nan 0.000 0.525 268 Q N 0.544 120.482 119.800 0.230 0.000 2.500 268 Q HA -0.005 4.324 4.340 -0.018 0.000 0.213 268 Q C 0.784 176.942 176.000 0.263 0.000 0.974 268 Q CA 0.765 56.709 55.803 0.234 0.000 0.918 268 Q CB 0.309 29.210 28.738 0.271 0.000 0.980 268 Q HN 0.062 nan 8.270 nan 0.000 0.505 269 T N -1.501 113.266 114.554 0.355 0.000 2.696 269 T HA 0.160 4.500 4.350 -0.018 0.000 0.291 269 T C 0.035 174.954 174.700 0.364 0.000 1.095 269 T CA -0.680 61.625 62.100 0.341 0.000 1.026 269 T CB 1.206 70.289 68.868 0.358 0.000 1.390 269 T HN 0.022 nan 8.240 nan 0.000 0.513 270 E N -0.213 120.211 120.200 0.373 0.000 2.150 270 E HA -0.042 4.297 4.350 -0.018 0.000 0.193 270 E C 0.222 177.081 176.600 0.430 0.000 0.985 270 E CA 0.943 57.539 56.400 0.327 0.000 0.814 270 E CB -0.004 29.858 29.700 0.271 0.000 0.752 270 E HN 0.473 nan 8.360 nan 0.000 0.466 271 H N -0.024 119.384 119.070 0.563 0.000 2.533 271 H HA 0.383 4.928 4.556 -0.019 0.000 0.343 271 H C 0.077 175.700 175.328 0.491 0.000 1.160 271 H CA -0.870 55.533 56.048 0.592 0.000 1.218 271 H CB 1.171 31.263 29.762 0.550 0.000 1.566 271 H HN -0.155 nan 8.280 nan 0.000 0.522 272 R N 2.282 123.027 120.500 0.408 0.000 2.460 272 R HA 0.290 4.619 4.340 -0.018 0.000 0.303 272 R C -2.547 173.631 176.300 -0.205 0.000 0.968 272 R CA -2.352 53.743 56.100 -0.008 0.000 0.889 272 R CB 1.164 31.419 30.300 -0.074 0.000 1.123 272 R HN 0.468 nan 8.270 nan 0.000 0.455 273 P HA 0.056 nan 4.420 nan 0.000 0.270 273 P C -0.423 176.699 177.300 -0.297 0.000 1.223 273 P CA -0.172 62.575 63.100 -0.588 0.000 0.785 273 P CB 0.690 31.818 31.700 -0.954 0.000 0.923 274 V N 3.097 122.926 119.914 -0.141 0.000 2.531 274 V HA 0.300 4.409 4.120 -0.018 0.000 0.301 274 V C -0.102 175.964 176.094 -0.047 0.000 1.034 274 V CA -0.651 61.561 62.300 -0.147 0.000 0.865 274 V CB 1.601 33.416 31.823 -0.014 0.000 0.995 274 V HN 0.370 nan 8.190 nan 0.000 0.424 275 L N 5.152 126.310 121.223 -0.108 0.000 2.305 275 L HA 0.932 5.261 4.340 -0.018 0.000 0.284 275 L C 0.032 176.907 176.870 0.008 0.000 1.013 275 L CA -0.142 54.666 54.840 -0.054 0.000 0.819 275 L CB 1.272 43.251 42.059 -0.133 0.000 1.227 275 L HN 0.754 nan 8.230 nan 0.000 0.417 276 A N 5.143 127.990 122.820 0.045 0.000 2.350 276 A HA 0.836 5.145 4.320 -0.018 0.000 0.324 276 A C -0.957 176.404 177.584 -0.372 0.000 1.118 276 A CA -0.717 51.253 52.037 -0.112 0.000 0.783 276 A CB 1.015 19.998 19.000 -0.029 0.000 1.236 276 A HN 0.668 nan 8.150 nan 0.000 0.457 277 K N 1.238 121.269 120.400 -0.615 0.000 2.345 277 K HA 0.673 4.982 4.320 -0.018 0.000 0.255 277 K C -1.782 174.455 176.600 -0.605 0.000 0.934 277 K CA -0.115 55.885 56.287 -0.478 0.000 0.801 277 K CB 1.913 34.168 32.500 -0.409 0.000 1.137 277 K HN 0.557 nan 8.250 nan 0.000 0.424 278 F N 0.634 120.600 119.950 0.026 0.000 2.588 278 F HA 0.499 5.016 4.527 -0.017 0.000 0.314 278 F C -0.026 175.798 175.800 0.040 0.000 1.069 278 F CA -1.032 56.976 58.000 0.013 0.000 0.931 278 F CB 2.008 41.036 39.000 0.047 0.000 1.260 278 F HN 0.273 nan 8.300 nan 0.000 0.465 279 R N 1.986 122.618 120.500 0.220 0.000 2.393 279 R HA 0.722 5.051 4.340 -0.018 0.000 0.315 279 R C -1.760 174.607 176.300 0.111 0.000 0.952 279 R CA -0.677 55.504 56.100 0.135 0.000 0.842 279 R CB 1.508 31.859 30.300 0.086 0.000 1.163 279 R HN 0.654 nan 8.270 nan 0.000 0.450 280 V N 1.287 121.227 119.914 0.044 0.000 2.483 280 V HA 0.574 4.683 4.120 -0.018 0.000 0.295 280 V C -0.413 175.668 176.094 -0.022 0.000 1.035 280 V CA -0.418 61.855 62.300 -0.045 0.000 0.896 280 V CB 1.841 33.385 31.823 -0.465 0.000 0.986 280 V HN 0.707 nan 8.190 nan 0.000 0.447 281 T N 7.174 121.794 114.554 0.110 0.000 2.743 281 T HA 0.617 4.957 4.350 -0.018 0.000 0.292 281 T C -0.047 174.794 174.700 0.235 0.000 0.972 281 T CA -0.167 62.005 62.100 0.121 0.000 0.967 281 T CB 0.704 69.627 68.868 0.093 0.000 0.926 281 T HN 0.572 nan 8.240 nan 0.000 0.459 282 L N 0.000 121.343 121.223 0.200 0.000 2.949 282 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 282 L CA 0.000 55.005 54.840 0.274 0.000 0.813 282 L CB 0.000 42.165 42.059 0.177 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502