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 1pd5_1_D DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.937 174.700 0.394 0.000 1.109 6 T CA 0.000 62.211 62.100 0.184 0.000 1.349 6 T CB 0.000 68.932 68.868 0.107 0.000 0.612 7 G N 0.776 109.730 108.800 0.256 0.000 2.483 7 G HA2 0.578 4.538 3.960 0.000 0.000 0.248 7 G HA3 0.578 4.538 3.960 0.000 0.000 0.248 7 G C -0.742 174.352 174.900 0.325 0.000 1.248 7 G CA -0.590 44.559 45.100 0.082 0.000 0.838 7 G HN 0.943 nan 8.290 nan 0.000 0.566 8 Y N -1.074 119.306 120.300 0.133 0.000 2.698 8 Y HA 0.809 5.359 4.550 0.000 0.000 0.332 8 Y C 0.251 176.125 175.900 -0.042 0.000 1.119 8 Y CA -1.169 56.948 58.100 0.029 0.000 1.109 8 Y CB 1.439 39.771 38.460 -0.213 0.000 1.308 8 Y HN 0.633 nan 8.280 nan 0.000 0.499 9 T N -0.895 113.663 114.554 0.006 0.000 2.912 9 T HA 0.575 4.925 4.350 0.000 0.000 0.288 9 T C -0.811 173.868 174.700 -0.035 0.000 1.030 9 T CA -0.521 61.532 62.100 -0.078 0.000 1.020 9 T CB 1.466 70.281 68.868 -0.089 0.000 1.056 9 T HN 0.725 nan 8.240 nan 0.000 0.480 10 T N 3.081 117.606 114.554 -0.048 0.000 2.837 10 T HA 0.526 4.876 4.350 0.000 0.000 0.285 10 T C 0.000 174.624 174.700 -0.128 0.000 0.984 10 T CA -0.480 61.597 62.100 -0.038 0.000 1.049 10 T CB 1.084 69.955 68.868 0.006 0.000 0.947 10 T HN 0.619 nan 8.240 nan 0.000 0.472 11 V N 2.842 122.639 119.914 -0.195 0.000 2.686 11 V HA 0.227 4.347 4.120 0.000 0.000 0.295 11 V C 0.414 176.370 176.094 -0.231 0.000 1.057 11 V CA -0.577 61.552 62.300 -0.285 0.000 1.012 11 V CB 1.513 33.056 31.823 -0.466 0.000 1.006 11 V HN 0.810 nan 8.190 nan 0.000 0.477 12 D N 2.886 123.150 120.400 -0.227 0.000 2.500 12 D HA 0.272 4.912 4.640 0.000 0.000 0.219 12 D C 1.001 177.203 176.300 -0.162 0.000 1.137 12 D CA -0.454 53.452 54.000 -0.156 0.000 0.946 12 D CB 0.435 41.170 40.800 -0.110 0.000 1.022 12 D HN 0.341 nan 8.370 nan 0.000 0.518 13 I N 1.767 122.249 120.570 -0.146 0.000 2.182 13 I HA -0.363 3.807 4.170 0.000 0.000 0.248 13 I C 2.478 178.644 176.117 0.082 0.000 1.073 13 I CA 1.715 62.995 61.300 -0.032 0.000 1.335 13 I CB -1.452 36.532 38.000 -0.026 0.000 1.031 13 I HN 0.401 nan 8.210 nan 0.000 0.420 14 S N -0.154 115.563 115.700 0.027 0.000 2.400 14 S HA -0.233 4.238 4.470 0.000 0.000 0.232 14 S C 1.839 176.463 174.600 0.040 0.000 1.025 14 S CA 1.210 59.433 58.200 0.038 0.000 0.993 14 S CB -0.448 62.759 63.200 0.013 0.000 0.808 14 S HN 0.530 nan 8.310 nan 0.000 0.478 15 Q N -0.051 119.760 119.800 0.018 0.000 2.237 15 Q HA 0.341 4.681 4.340 0.000 0.000 0.252 15 Q C -1.264 174.756 176.000 0.035 0.000 0.877 15 Q CA -0.359 55.447 55.803 0.005 0.000 1.011 15 Q CB -0.154 28.559 28.738 -0.042 0.000 1.118 15 Q HN 0.697 nan 8.270 nan 0.000 0.458 16 W N 0.510 121.743 121.300 -0.113 0.000 2.332 16 W HA 0.210 4.870 4.660 -0.000 0.000 0.306 16 W C 0.522 177.037 176.519 -0.007 0.000 1.149 16 W CA -0.825 56.454 57.345 -0.109 0.000 1.271 16 W CB 0.518 29.917 29.460 -0.102 0.000 1.243 16 W HN 0.313 nan 8.180 nan 0.000 0.459 17 H N 3.551 122.723 119.070 0.170 0.000 2.472 17 H HA -0.152 4.404 4.556 0.000 0.000 0.296 17 H C 1.563 176.761 175.328 -0.217 0.000 1.120 17 H CA 1.762 57.800 56.048 -0.017 0.000 1.250 17 H CB 0.205 29.975 29.762 0.013 0.000 1.366 17 H HN 0.387 nan 8.280 nan 0.000 0.524 18 R N 0.485 120.612 120.500 -0.622 0.000 2.359 18 R HA 0.027 4.367 4.340 0.000 0.000 0.231 18 R C 1.948 177.931 176.300 -0.529 0.000 0.913 18 R CA -0.116 55.483 56.100 -0.834 0.000 1.075 18 R CB 0.362 29.635 30.300 -1.711 0.000 1.087 18 R HN 0.189 nan 8.270 nan 0.000 0.515 19 K N 1.626 121.902 120.400 -0.205 0.000 2.009 19 K HA -0.195 4.125 4.320 0.000 0.000 0.210 19 K C 1.448 178.066 176.600 0.030 0.000 1.049 19 K CA 1.604 57.906 56.287 0.024 0.000 0.929 19 K CB 0.181 32.743 32.500 0.103 0.000 0.714 19 K HN 0.158 nan 8.250 nan 0.000 0.440 20 E N -0.670 119.506 120.200 -0.040 0.000 2.070 20 E HA -0.240 4.110 4.350 0.000 0.000 0.197 20 E C 2.070 178.539 176.600 -0.218 0.000 1.004 20 E CA 1.816 58.119 56.400 -0.161 0.000 0.805 20 E CB -0.232 29.281 29.700 -0.311 0.000 0.744 20 E HN 0.524 nan 8.360 nan 0.000 0.451 21 H N -0.366 118.637 119.070 -0.111 0.000 2.326 21 H HA -0.088 4.468 4.556 0.000 0.000 0.301 21 H C 1.735 177.086 175.328 0.038 0.000 1.081 21 H CA 1.418 57.416 56.048 -0.085 0.000 1.334 21 H CB -0.466 29.298 29.762 0.003 0.000 1.385 21 H HN 0.161 nan 8.280 nan 0.000 0.504 22 F N 1.792 121.745 119.950 0.005 0.000 2.202 22 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 22 F C 1.857 177.704 175.800 0.079 0.000 1.082 22 F CA 1.378 59.413 58.000 0.057 0.000 1.313 22 F CB 0.050 39.059 39.000 0.015 0.000 1.024 22 F HN 0.140 nan 8.300 nan 0.000 0.495 23 E N 0.246 120.479 120.200 0.056 0.000 2.028 23 E HA -0.111 4.239 4.350 0.000 0.000 0.190 23 E C 2.448 178.944 176.600 -0.174 0.000 0.984 23 E CA 0.957 57.319 56.400 -0.063 0.000 0.800 23 E CB -0.470 29.241 29.700 0.019 0.000 0.758 23 E HN 0.450 nan 8.360 nan 0.000 0.448 24 A N 0.709 123.365 122.820 -0.274 0.000 1.883 24 A HA -0.189 4.131 4.320 0.000 0.000 0.217 24 A C 1.941 179.287 177.584 -0.396 0.000 1.186 24 A CA 1.352 53.146 52.037 -0.405 0.000 0.624 24 A CB -0.912 17.721 19.000 -0.611 0.000 0.822 24 A HN 0.243 nan 8.150 nan 0.000 0.444 25 F N -0.487 119.409 119.950 -0.089 0.000 2.407 25 F HA -0.087 4.440 4.527 0.000 0.000 0.299 25 F C 2.448 178.257 175.800 0.014 0.000 1.097 25 F CA 0.764 58.757 58.000 -0.011 0.000 1.422 25 F CB 0.081 39.102 39.000 0.036 0.000 1.067 25 F HN 0.187 nan 8.300 nan 0.000 0.539 26 Q N 0.135 119.901 119.800 -0.056 0.000 2.515 26 Q HA -0.029 4.312 4.340 0.000 0.000 0.212 26 Q C 1.326 177.312 176.000 -0.024 0.000 0.970 26 Q CA 1.048 56.784 55.803 -0.112 0.000 0.941 26 Q CB 0.029 28.531 28.738 -0.393 0.000 0.998 26 Q HN 0.547 nan 8.270 nan 0.000 0.518 27 S N -2.214 113.474 115.700 -0.020 0.000 4.274 27 S HA 0.016 4.486 4.470 0.000 0.000 0.171 27 S C 1.587 176.178 174.600 -0.015 0.000 1.154 27 S CA 0.357 58.548 58.200 -0.016 0.000 1.145 27 S CB -0.541 62.634 63.200 -0.041 0.000 1.986 27 S HN -0.063 nan 8.310 nan 0.000 0.795 28 V N 2.189 122.071 119.914 -0.054 0.000 2.278 28 V HA 0.005 4.125 4.120 0.000 0.000 0.251 28 V C 2.457 178.536 176.094 -0.024 0.000 1.062 28 V CA 2.175 64.447 62.300 -0.046 0.000 1.038 28 V CB -1.871 29.909 31.823 -0.073 0.000 0.646 28 V HN 0.939 nan 8.190 nan 0.000 0.447 29 A N -1.012 121.775 122.820 -0.055 0.000 2.460 29 A HA 0.241 4.561 4.320 0.000 0.000 0.258 29 A C 1.061 178.767 177.584 0.203 0.000 1.300 29 A CA -0.272 51.765 52.037 -0.001 0.000 0.913 29 A CB -0.431 18.436 19.000 -0.222 0.000 1.031 29 A HN 0.612 nan 8.150 nan 0.000 0.512 30 Q N 0.681 120.597 119.800 0.192 0.000 2.304 30 Q HA 0.200 4.540 4.340 0.000 0.000 0.315 30 Q C -0.263 175.882 176.000 0.241 0.000 1.075 30 Q CA 0.797 56.780 55.803 0.299 0.000 0.988 30 Q CB 0.071 28.953 28.738 0.241 0.000 1.146 30 Q HN 0.789 nan 8.270 nan 0.000 0.383 31 C N 0.510 119.934 119.300 0.207 0.000 3.285 31 C HA 0.770 5.231 4.460 0.000 0.000 0.325 31 C C -0.251 174.656 174.990 -0.139 0.000 1.304 31 C CA -0.987 58.075 59.018 0.074 0.000 1.319 31 C CB 1.635 29.483 27.740 0.180 0.000 1.640 31 C HN 0.749 nan 8.230 nan 0.000 0.477 32 T N 0.547 115.044 114.554 -0.096 0.000 2.949 32 T HA 0.918 5.268 4.350 0.000 0.000 0.287 32 T C -1.315 173.393 174.700 0.013 0.000 1.034 32 T CA -0.200 61.806 62.100 -0.156 0.000 1.018 32 T CB 1.208 70.028 68.868 -0.080 0.000 1.135 32 T HN 1.204 nan 8.240 nan 0.000 0.532 33 Y N -0.438 119.802 120.300 -0.099 0.000 2.624 33 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 33 Y C -1.292 174.580 175.900 -0.045 0.000 1.155 33 Y CA -1.393 56.661 58.100 -0.077 0.000 1.046 33 Y CB 0.935 39.321 38.460 -0.122 0.000 1.316 33 Y HN 0.467 nan 8.280 nan 0.000 0.457 34 N N 1.023 119.793 118.700 0.117 0.000 2.258 34 N HA 0.528 5.269 4.740 0.000 0.000 0.299 34 N C -1.646 173.943 175.510 0.132 0.000 1.047 34 N CA -0.838 52.249 53.050 0.062 0.000 0.814 34 N CB 2.345 40.866 38.487 0.057 0.000 1.413 34 N HN 0.649 nan 8.380 nan 0.000 0.478 35 Q N 0.160 120.030 119.800 0.117 0.000 2.451 35 Q HA 0.621 4.962 4.340 0.000 0.000 0.281 35 Q C -1.252 174.844 176.000 0.161 0.000 1.099 35 Q CA -0.787 55.098 55.803 0.137 0.000 0.806 35 Q CB 2.526 31.346 28.738 0.137 0.000 1.419 35 Q HN 0.439 nan 8.270 nan 0.000 0.427 36 T N 0.875 115.538 114.554 0.182 0.000 2.841 36 T HA 0.459 4.809 4.350 0.000 0.000 0.285 36 T C -1.492 173.326 174.700 0.197 0.000 0.991 36 T CA -0.412 61.840 62.100 0.253 0.000 0.966 36 T CB 1.478 70.542 68.868 0.326 0.000 0.962 36 T HN 0.286 nan 8.240 nan 0.000 0.438 37 V N 3.960 123.990 119.914 0.193 0.000 2.628 37 V HA 0.442 4.563 4.120 0.000 0.000 0.306 37 V C -0.844 175.324 176.094 0.125 0.000 1.045 37 V CA -0.770 61.611 62.300 0.137 0.000 0.905 37 V CB 1.989 33.879 31.823 0.111 0.000 0.997 37 V HN 0.729 nan 8.190 nan 0.000 0.436 38 Q N 5.619 125.480 119.800 0.100 0.000 2.452 38 Q HA 0.319 4.659 4.340 0.000 0.000 0.230 38 Q C -0.221 175.795 176.000 0.026 0.000 1.180 38 Q CA 0.049 55.899 55.803 0.078 0.000 0.914 38 Q CB 0.817 29.625 28.738 0.116 0.000 1.408 38 Q HN 0.638 nan 8.270 nan 0.000 0.520 39 L N 2.045 123.278 121.223 0.016 0.000 2.514 39 L HA -0.026 4.314 4.340 0.000 0.000 0.280 39 L C 0.549 177.401 176.870 -0.029 0.000 1.223 39 L CA 0.394 55.240 54.840 0.010 0.000 0.864 39 L CB 0.556 42.630 42.059 0.024 0.000 1.118 39 L HN 0.438 nan 8.230 nan 0.000 0.494 40 D N 4.934 125.327 120.400 -0.012 0.000 2.456 40 D HA 0.177 4.817 4.640 0.000 0.000 0.219 40 D C 0.604 176.910 176.300 0.009 0.000 1.126 40 D CA -0.279 53.707 54.000 -0.023 0.000 0.890 40 D CB 0.664 41.456 40.800 -0.012 0.000 1.025 40 D HN 0.461 nan 8.370 nan 0.000 0.511 41 I N 0.276 120.847 120.570 0.001 0.000 3.941 41 I HA 0.131 4.301 4.170 0.000 0.000 0.335 41 I C 1.394 177.543 176.117 0.054 0.000 1.402 41 I CA -0.449 60.904 61.300 0.087 0.000 1.112 41 I CB 0.258 38.342 38.000 0.140 0.000 1.043 41 I HN -0.039 nan 8.210 nan 0.000 0.395 42 T N 2.031 116.576 114.554 -0.015 0.000 2.594 42 T HA -0.346 4.005 4.350 0.000 0.000 0.266 42 T C 2.074 176.780 174.700 0.010 0.000 1.070 42 T CA 2.693 64.774 62.100 -0.032 0.000 1.166 42 T CB -0.356 68.497 68.868 -0.025 0.000 0.862 42 T HN 0.665 nan 8.240 nan 0.000 0.436 43 A N 0.691 123.549 122.820 0.063 0.000 1.854 43 A HA 0.065 4.385 4.320 0.000 0.000 0.214 43 A C 2.056 179.728 177.584 0.148 0.000 1.192 43 A CA 1.506 53.598 52.037 0.091 0.000 0.611 43 A CB -1.020 18.043 19.000 0.104 0.000 0.832 43 A HN 0.463 nan 8.150 nan 0.000 0.442 44 F N 0.508 120.481 119.950 0.039 0.000 2.095 44 F HA -0.178 4.349 4.527 0.000 0.000 0.298 44 F C 1.945 177.781 175.800 0.060 0.000 1.104 44 F CA 1.776 59.808 58.000 0.054 0.000 1.232 44 F CB -0.312 38.681 39.000 -0.010 0.000 0.987 44 F HN 0.182 nan 8.300 nan 0.000 0.475 45 L N 0.169 121.382 121.223 -0.016 0.000 2.046 45 L HA -0.269 4.071 4.340 0.000 0.000 0.208 45 L C 2.485 179.280 176.870 -0.124 0.000 1.077 45 L CA 1.817 56.570 54.840 -0.144 0.000 0.747 45 L CB -0.572 41.349 42.059 -0.230 0.000 0.896 45 L HN 0.195 nan 8.230 nan 0.000 0.432 46 K N -0.892 119.468 120.400 -0.067 0.000 2.034 46 K HA -0.214 4.106 4.320 0.000 0.000 0.214 46 K C 1.880 178.469 176.600 -0.019 0.000 1.051 46 K CA 2.451 58.717 56.287 -0.035 0.000 0.931 46 K CB -0.223 32.272 32.500 -0.009 0.000 0.715 46 K HN 0.364 nan 8.250 nan 0.000 0.446 47 T N 0.404 114.957 114.554 -0.002 0.000 2.708 47 T HA -0.117 4.234 4.350 0.000 0.000 0.266 47 T C 1.892 176.633 174.700 0.069 0.000 1.037 47 T CA 1.378 63.507 62.100 0.049 0.000 1.146 47 T CB -0.215 68.737 68.868 0.140 0.000 0.865 47 T HN -0.045 nan 8.240 nan 0.000 0.435 48 V N 1.156 121.046 119.914 -0.040 0.000 2.594 48 V HA -0.126 3.994 4.120 0.000 0.000 0.253 48 V C 2.423 178.560 176.094 0.071 0.000 1.069 48 V CA 1.503 63.825 62.300 0.037 0.000 1.082 48 V CB -0.447 31.261 31.823 -0.191 0.000 0.680 48 V HN 0.417 nan 8.190 nan 0.000 0.469 49 K N -0.287 120.122 120.400 0.014 0.000 2.128 49 K HA -0.063 4.257 4.320 0.000 0.000 0.202 49 K C 2.167 178.773 176.600 0.010 0.000 1.050 49 K CA 0.758 57.053 56.287 0.014 0.000 0.966 49 K CB 0.000 32.492 32.500 -0.014 0.000 0.759 49 K HN 0.333 nan 8.250 nan 0.000 0.454 50 K N 1.156 121.558 120.400 0.003 0.000 1.965 50 K HA -0.117 4.203 4.320 0.000 0.000 0.220 50 K C 0.685 177.276 176.600 -0.015 0.000 1.046 50 K CA 1.382 57.665 56.287 -0.006 0.000 0.974 50 K CB -0.141 32.356 32.500 -0.006 0.000 0.738 50 K HN 0.067 nan 8.250 nan 0.000 0.444 51 N N 1.252 119.939 118.700 -0.023 0.000 2.207 51 N HA -0.052 4.689 4.740 0.000 0.000 0.223 51 N C -0.379 175.076 175.510 -0.093 0.000 1.339 51 N CA 0.629 53.620 53.050 -0.098 0.000 0.889 51 N CB 0.257 38.648 38.487 -0.159 0.000 1.128 51 N HN 0.205 nan 8.380 nan 0.000 0.456 52 K N 0.830 121.140 120.400 -0.149 0.000 2.724 52 K HA 0.202 4.522 4.320 0.000 0.000 0.198 52 K C -0.634 175.983 176.600 0.029 0.000 1.099 52 K CA -0.362 55.907 56.287 -0.029 0.000 1.025 52 K CB 0.213 32.706 32.500 -0.012 0.000 1.509 52 K HN 0.388 nan 8.250 nan 0.000 0.564 53 H N 1.230 120.370 119.070 0.115 0.000 2.547 53 H HA 0.189 4.745 4.556 0.000 0.000 0.362 53 H C 0.235 175.661 175.328 0.163 0.000 1.181 53 H CA 0.053 56.208 56.048 0.178 0.000 1.376 53 H CB 0.976 30.880 29.762 0.238 0.000 1.488 53 H HN -0.005 nan 8.280 nan 0.000 0.583 54 K N 2.598 123.222 120.400 0.373 0.000 2.312 54 K HA -0.026 4.294 4.320 0.000 0.000 0.287 54 K C 0.916 177.650 176.600 0.224 0.000 1.062 54 K CA -0.072 56.376 56.287 0.269 0.000 0.934 54 K CB 0.520 33.159 32.500 0.231 0.000 1.027 54 K HN 0.501 nan 8.250 nan 0.000 0.478 55 F N 3.490 123.499 119.950 0.098 0.000 2.186 55 F HA -0.266 4.261 4.527 0.000 0.000 0.299 55 F C 1.880 177.794 175.800 0.191 0.000 1.090 55 F CA 1.401 59.444 58.000 0.072 0.000 1.307 55 F CB -0.011 39.034 39.000 0.075 0.000 1.019 55 F HN 0.622 nan 8.300 nan 0.000 0.489 56 Y N 2.050 122.449 120.300 0.165 0.000 2.109 56 Y HA 0.023 4.573 4.550 0.000 0.000 0.285 56 Y C -0.751 175.072 175.900 -0.127 0.000 1.131 56 Y CA 0.586 58.736 58.100 0.082 0.000 1.121 56 Y CB -2.166 36.363 38.460 0.116 0.000 0.987 56 Y HN -0.029 nan 8.280 nan 0.000 0.495 57 P HA -0.185 nan 4.420 nan 0.000 0.218 57 P C 1.176 178.495 177.300 0.032 0.000 1.146 57 P CA 2.429 65.210 63.100 -0.531 0.000 0.813 57 P CB -0.315 30.868 31.700 -0.862 0.000 0.778 58 A N -1.269 121.527 122.820 -0.040 0.000 1.874 58 A HA -0.100 4.221 4.320 0.000 0.000 0.214 58 A C 2.100 179.443 177.584 -0.402 0.000 1.189 58 A CA 0.873 52.734 52.037 -0.293 0.000 0.615 58 A CB -1.617 16.733 19.000 -1.082 0.000 0.830 58 A HN 0.123 nan 8.150 nan 0.000 0.443 59 F N 0.619 120.280 119.950 -0.482 0.000 2.146 59 F HA -0.088 4.439 4.527 0.000 0.000 0.298 59 F C 1.940 177.518 175.800 -0.370 0.000 1.096 59 F CA 1.499 59.145 58.000 -0.590 0.000 1.275 59 F CB -0.147 38.490 39.000 -0.604 0.000 1.008 59 F HN 0.156 nan 8.300 nan 0.000 0.480 60 I N -0.541 119.930 120.570 -0.165 0.000 2.264 60 I HA -0.359 3.811 4.170 0.000 0.000 0.248 60 I C 2.618 178.611 176.117 -0.206 0.000 1.111 60 I CA 1.599 62.797 61.300 -0.169 0.000 1.382 60 I CB -0.726 37.168 38.000 -0.176 0.000 1.060 60 I HN 0.285 nan 8.210 nan 0.000 0.418 61 H N 1.273 120.202 119.070 -0.234 0.000 2.321 61 H HA -0.163 4.393 4.556 0.000 0.000 0.300 61 H C 2.426 177.611 175.328 -0.237 0.000 1.087 61 H CA 1.915 57.812 56.048 -0.253 0.000 1.319 61 H CB 0.051 29.882 29.762 0.115 0.000 1.379 61 H HN 0.266 nan 8.280 nan 0.000 0.501 62 I N 0.704 121.061 120.570 -0.355 0.000 2.151 62 I HA -0.350 3.820 4.170 0.000 0.000 0.243 62 I C 2.674 178.508 176.117 -0.473 0.000 1.080 62 I CA 1.086 62.135 61.300 -0.418 0.000 1.339 62 I CB -0.268 37.310 38.000 -0.703 0.000 1.039 62 I HN 0.233 nan 8.210 nan 0.000 0.409 63 L N 0.279 121.092 121.223 -0.684 0.000 1.994 63 L HA -0.219 4.121 4.340 0.000 0.000 0.208 63 L C 2.885 179.399 176.870 -0.594 0.000 1.071 63 L CA 1.490 55.902 54.840 -0.714 0.000 0.745 63 L CB -0.834 40.756 42.059 -0.782 0.000 0.892 63 L HN 0.246 nan 8.230 nan 0.000 0.431 64 A N -0.067 122.530 122.820 -0.371 0.000 1.917 64 A HA -0.244 4.077 4.320 0.000 0.000 0.219 64 A C 2.386 179.546 177.584 -0.706 0.000 1.182 64 A CA 1.682 53.432 52.037 -0.478 0.000 0.633 64 A CB -0.608 18.230 19.000 -0.271 0.000 0.819 64 A HN 0.315 nan 8.150 nan 0.000 0.448 65 R N -0.852 119.347 120.500 -0.501 0.000 2.119 65 R HA -0.174 4.166 4.340 0.000 0.000 0.246 65 R C 2.063 178.228 176.300 -0.225 0.000 1.146 65 R CA 1.781 57.711 56.100 -0.284 0.000 0.962 65 R CB -0.588 29.650 30.300 -0.104 0.000 0.863 65 R HN 0.572 nan 8.270 nan 0.000 0.442 66 L N -0.369 120.699 121.223 -0.259 0.000 2.095 66 L HA -0.128 4.213 4.340 0.000 0.000 0.204 66 L C 2.447 179.177 176.870 -0.234 0.000 1.080 66 L CA 0.640 55.359 54.840 -0.202 0.000 0.759 66 L CB -0.294 41.596 42.059 -0.281 0.000 0.914 66 L HN 0.112 nan 8.230 nan 0.000 0.439 67 M N -0.423 118.891 119.600 -0.478 0.000 2.149 67 M HA -0.185 4.296 4.480 0.000 0.000 0.261 67 M C 1.534 177.673 176.300 -0.268 0.000 1.064 67 M CA 1.519 56.541 55.300 -0.463 0.000 1.102 67 M CB -1.170 30.882 32.600 -0.914 0.000 1.369 67 M HN 0.265 nan 8.290 nan 0.000 0.408 68 N N -0.534 117.933 118.700 -0.388 0.000 2.270 68 N HA 0.222 4.962 4.740 0.000 0.000 0.198 68 N C 0.962 176.364 175.510 -0.180 0.000 1.117 68 N CA 0.397 53.254 53.050 -0.321 0.000 0.845 68 N CB 0.604 38.754 38.487 -0.562 0.000 0.980 68 N HN 0.265 nan 8.380 nan 0.000 0.486 69 A N -0.240 122.467 122.820 -0.188 0.000 2.229 69 A HA 0.106 4.427 4.320 0.000 0.000 0.211 69 A C 0.167 177.559 177.584 -0.322 0.000 1.193 69 A CA 0.358 52.239 52.037 -0.260 0.000 0.879 69 A CB 0.241 19.011 19.000 -0.383 0.000 0.911 69 A HN 0.171 nan 8.150 nan 0.000 0.492 70 H N -0.805 118.305 119.070 0.066 0.000 2.991 70 H HA 0.234 4.790 4.556 0.000 0.000 0.304 70 H C -2.270 173.120 175.328 0.102 0.000 1.040 70 H CA -1.697 54.435 56.048 0.139 0.000 1.410 70 H CB 1.452 31.401 29.762 0.313 0.000 1.529 70 H HN 0.032 nan 8.280 nan 0.000 0.509 71 P HA -0.259 nan 4.420 nan 0.000 0.218 71 P C 1.690 178.948 177.300 -0.070 0.000 1.152 71 P CA 1.526 64.634 63.100 0.015 0.000 0.857 71 P CB 0.432 32.119 31.700 -0.022 0.000 0.787 72 E N -0.547 119.540 120.200 -0.188 0.000 2.267 72 E HA -0.192 4.158 4.350 0.000 0.000 0.197 72 E C 1.050 177.344 176.600 -0.510 0.000 0.998 72 E CA 1.341 57.477 56.400 -0.440 0.000 0.830 72 E CB -1.257 28.029 29.700 -0.689 0.000 0.751 72 E HN 0.371 nan 8.360 nan 0.000 0.491 73 F N 0.578 120.507 119.950 -0.035 0.000 2.660 73 F HA 0.305 4.832 4.527 0.000 0.000 0.302 73 F C 1.535 177.335 175.800 -0.000 0.000 1.103 73 F CA -0.235 57.740 58.000 -0.041 0.000 1.340 73 F CB 0.439 39.393 39.000 -0.076 0.000 1.048 73 F HN -0.185 nan 8.300 nan 0.000 0.551 74 R N 0.095 120.673 120.500 0.130 0.000 2.662 74 R HA 0.333 4.673 4.340 0.000 0.000 0.396 74 R C -0.094 176.270 176.300 0.106 0.000 1.096 74 R CA -0.057 56.147 56.100 0.174 0.000 1.081 74 R CB 0.369 30.748 30.300 0.131 0.000 1.382 74 R HN 0.292 nan 8.270 nan 0.000 0.580 75 M N 0.598 120.234 119.600 0.061 0.000 2.359 75 M HA 0.514 4.994 4.480 0.000 0.000 0.322 75 M C -0.126 176.272 176.300 0.164 0.000 1.166 75 M CA -0.344 54.954 55.300 -0.003 0.000 1.067 75 M CB 1.882 34.412 32.600 -0.116 0.000 1.523 75 M HN 0.055 nan 8.290 nan 0.000 0.467 76 A N 2.256 125.095 122.820 0.032 0.000 2.574 76 A HA 0.711 5.031 4.320 0.000 0.000 0.297 76 A C -1.338 176.260 177.584 0.024 0.000 1.062 76 A CA -0.784 51.285 52.037 0.053 0.000 0.686 76 A CB 1.412 20.314 19.000 -0.164 0.000 1.285 76 A HN 0.697 nan 8.150 nan 0.000 0.403 77 M N 1.977 121.590 119.600 0.022 0.000 2.341 77 M HA 0.265 4.745 4.480 0.000 0.000 0.336 77 M C 0.075 176.325 176.300 -0.083 0.000 1.489 77 M CA 0.146 55.439 55.300 -0.011 0.000 1.278 77 M CB -0.616 31.955 32.600 -0.048 0.000 1.657 77 M HN 0.567 nan 8.290 nan 0.000 0.455 78 K N 3.125 123.429 120.400 -0.160 0.000 2.265 78 K HA 0.222 4.543 4.320 0.000 0.000 0.267 78 K C -0.429 176.107 176.600 -0.106 0.000 0.994 78 K CA -0.314 55.862 56.287 -0.186 0.000 0.860 78 K CB 0.745 32.987 32.500 -0.430 0.000 1.099 78 K HN 0.626 nan 8.250 nan 0.000 0.448 79 D N 3.849 124.218 120.400 -0.051 0.000 2.713 79 D HA -0.236 4.404 4.640 0.000 0.000 0.231 79 D C 0.675 176.970 176.300 -0.008 0.000 1.173 79 D CA 1.635 55.623 54.000 -0.019 0.000 0.628 79 D CB -1.177 39.617 40.800 -0.011 0.000 1.033 79 D HN 1.076 nan 8.370 nan 0.000 0.419 80 G N -0.841 107.958 108.800 -0.001 0.000 2.195 80 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 80 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 80 G C -0.027 174.892 174.900 0.031 0.000 0.984 80 G CA 0.352 45.466 45.100 0.022 0.000 0.633 80 G HN 0.486 nan 8.290 nan 0.000 0.525 81 E N -0.007 120.193 120.200 -0.000 0.000 2.207 81 E HA 0.594 4.944 4.350 0.000 0.000 0.270 81 E C -0.559 176.025 176.600 -0.027 0.000 0.927 81 E CA -1.220 55.175 56.400 -0.009 0.000 0.799 81 E CB 2.361 32.041 29.700 -0.034 0.000 1.172 81 E HN 0.235 nan 8.360 nan 0.000 0.404 82 L N 2.259 123.464 121.223 -0.030 0.000 2.369 82 L HA 0.180 4.520 4.340 0.000 0.000 0.279 82 L C -0.803 175.955 176.870 -0.187 0.000 1.108 82 L CA -0.045 54.742 54.840 -0.089 0.000 0.852 82 L CB 0.591 42.514 42.059 -0.226 0.000 1.169 82 L HN 0.316 nan 8.230 nan 0.000 0.452 83 V N 6.521 126.294 119.914 -0.235 0.000 2.914 83 V HA 0.539 4.659 4.120 0.000 0.000 0.314 83 V C -0.379 175.489 176.094 -0.376 0.000 1.084 83 V CA -0.670 61.450 62.300 -0.300 0.000 0.963 83 V CB 2.504 34.047 31.823 -0.467 0.000 1.025 83 V HN 0.587 nan 8.190 nan 0.000 0.432 84 I N 3.309 123.705 120.570 -0.289 0.000 2.411 84 I HA 0.316 4.486 4.170 0.000 0.000 0.284 84 I C -0.761 175.302 176.117 -0.090 0.000 1.012 84 I CA -0.348 60.821 61.300 -0.219 0.000 1.119 84 I CB 1.368 39.279 38.000 -0.149 0.000 1.261 84 I HN 0.637 nan 8.210 nan 0.000 0.448 85 W N 5.025 126.359 121.300 0.058 0.000 2.209 85 W HA 0.030 4.690 4.660 0.001 0.000 0.344 85 W C 1.075 177.614 176.519 0.034 0.000 1.285 85 W CA -0.465 56.925 57.345 0.074 0.000 1.267 85 W CB 0.307 29.792 29.460 0.042 0.000 1.167 85 W HN 0.475 nan 8.180 nan 0.000 0.574 86 D N 0.714 121.313 120.400 0.332 0.000 2.378 86 D HA -0.012 4.628 4.640 0.000 0.000 0.227 86 D C -0.122 176.237 176.300 0.098 0.000 1.012 86 D CA 0.907 55.007 54.000 0.167 0.000 0.905 86 D CB 0.210 41.095 40.800 0.142 0.000 0.895 86 D HN 0.099 nan 8.370 nan 0.000 0.532 87 S N -0.623 115.114 115.700 0.062 0.000 2.582 87 S HA 0.265 4.735 4.470 0.000 0.000 0.296 87 S C -0.620 173.783 174.600 -0.328 0.000 1.118 87 S CA -0.927 57.168 58.200 -0.175 0.000 0.947 87 S CB 1.335 64.409 63.200 -0.210 0.000 1.131 87 S HN 0.018 nan 8.310 nan 0.000 0.453 88 V N 1.601 121.321 119.914 -0.322 0.000 2.837 88 V HA 0.751 4.871 4.120 0.000 0.000 0.310 88 V C -0.694 175.191 176.094 -0.349 0.000 1.059 88 V CA -0.459 61.690 62.300 -0.252 0.000 1.004 88 V CB 1.362 33.199 31.823 0.024 0.000 1.045 88 V HN 0.888 nan 8.190 nan 0.000 0.465 89 H N 2.164 121.334 119.070 0.166 0.000 2.589 89 H HA 0.517 5.073 4.556 0.000 0.000 0.351 89 H C -2.766 172.630 175.328 0.114 0.000 1.074 89 H CA -1.845 54.337 56.048 0.224 0.000 1.203 89 H CB 2.407 32.263 29.762 0.158 0.000 1.558 89 H HN 0.566 nan 8.280 nan 0.000 0.522 90 P HA 0.026 nan 4.420 nan 0.000 0.276 90 P C -0.153 177.134 177.300 -0.023 0.000 1.235 90 P CA -0.106 62.755 63.100 -0.399 0.000 0.772 90 P CB 0.749 32.461 31.700 0.020 0.000 0.871 91 C N 6.994 126.156 119.300 -0.229 0.000 2.319 91 C HA 0.740 5.200 4.460 0.000 0.000 0.323 91 C C -0.799 174.270 174.990 0.132 0.000 1.277 91 C CA -0.372 58.639 59.018 -0.012 0.000 1.517 91 C CB -1.257 26.431 27.740 -0.086 0.000 2.206 91 C HN 0.657 nan 8.230 nan 0.000 0.486 92 Y N 2.477 122.880 120.300 0.172 0.000 2.609 92 Y HA 0.804 5.354 4.550 0.000 0.000 0.342 92 Y C -0.030 176.055 175.900 0.309 0.000 1.058 92 Y CA -0.939 57.303 58.100 0.238 0.000 1.055 92 Y CB 0.532 39.075 38.460 0.137 0.000 1.292 92 Y HN 0.600 nan 8.280 nan 0.000 0.476 93 T N -0.287 114.658 114.554 0.652 0.000 2.907 93 T HA 0.733 5.083 4.350 0.000 0.000 0.284 93 T C -0.715 174.330 174.700 0.575 0.000 1.004 93 T CA -0.660 61.749 62.100 0.514 0.000 1.063 93 T CB 1.484 70.586 68.868 0.390 0.000 0.992 93 T HN 0.652 nan 8.240 nan 0.000 0.483 94 V N 2.489 122.645 119.914 0.404 0.000 2.769 94 V HA 0.691 4.811 4.120 0.000 0.000 0.312 94 V C -1.011 175.190 176.094 0.177 0.000 1.061 94 V CA -0.954 61.508 62.300 0.269 0.000 0.931 94 V CB 1.871 33.781 31.823 0.143 0.000 1.010 94 V HN 0.921 nan 8.190 nan 0.000 0.433 95 F N 3.103 123.003 119.950 -0.084 0.000 2.532 95 F HA 0.643 5.170 4.527 0.000 0.000 0.321 95 F C -0.314 175.331 175.800 -0.258 0.000 1.089 95 F CA -0.621 57.350 58.000 -0.048 0.000 0.926 95 F CB 1.588 40.660 39.000 0.120 0.000 1.168 95 F HN 0.489 nan 8.300 nan 0.000 0.459 96 H N 5.197 123.811 119.070 -0.761 0.000 2.638 96 H HA 0.199 4.755 4.556 0.000 0.000 0.317 96 H C 0.401 175.268 175.328 -0.768 0.000 1.006 96 H CA -0.151 55.588 56.048 -0.516 0.000 1.222 96 H CB 1.502 31.094 29.762 -0.283 0.000 1.419 96 H HN 0.808 nan 8.280 nan 0.000 0.489 97 E N 1.776 121.793 120.200 -0.305 0.000 2.318 97 E HA -0.074 4.276 4.350 0.000 0.000 0.193 97 E C 0.889 177.475 176.600 -0.022 0.000 0.998 97 E CA 0.297 56.625 56.400 -0.120 0.000 0.859 97 E CB 0.254 30.038 29.700 0.138 0.000 0.812 97 E HN 0.488 nan 8.360 nan 0.000 0.492 98 Q N 0.592 120.379 119.800 -0.023 0.000 2.224 98 Q HA -0.082 4.259 4.340 0.000 0.000 0.203 98 Q C 1.553 177.538 176.000 -0.025 0.000 0.970 98 Q CA 1.998 57.795 55.803 -0.009 0.000 0.865 98 Q CB 0.203 28.937 28.738 -0.007 0.000 0.922 98 Q HN 0.533 nan 8.270 nan 0.000 0.445 99 T N -4.453 110.065 114.554 -0.060 0.000 2.975 99 T HA 0.138 4.488 4.350 0.000 0.000 0.257 99 T C 0.058 174.739 174.700 -0.031 0.000 1.003 99 T CA -0.114 61.959 62.100 -0.046 0.000 0.932 99 T CB 0.402 69.234 68.868 -0.060 0.000 1.087 99 T HN 0.231 nan 8.240 nan 0.000 0.512 100 E N 1.798 121.939 120.200 -0.097 0.000 2.513 100 E HA -0.178 4.172 4.350 0.000 0.000 0.257 100 E C -0.066 176.611 176.600 0.128 0.000 1.098 100 E CA 0.769 57.207 56.400 0.062 0.000 0.752 100 E CB -2.414 27.386 29.700 0.167 0.000 1.324 100 E HN 0.868 nan 8.360 nan 0.000 0.403 101 T N -2.033 112.517 114.554 -0.006 0.000 2.905 101 T HA 0.799 5.149 4.350 0.000 0.000 0.283 101 T C -0.136 174.710 174.700 0.244 0.000 1.031 101 T CA -0.856 61.346 62.100 0.170 0.000 1.002 101 T CB 1.806 70.693 68.868 0.033 0.000 1.200 101 T HN 0.270 nan 8.240 nan 0.000 0.560 102 F N -1.301 118.799 119.950 0.250 0.000 2.640 102 F HA 0.899 5.426 4.527 0.000 0.000 0.324 102 F C -0.837 175.136 175.800 0.287 0.000 1.077 102 F CA -1.087 57.077 58.000 0.274 0.000 0.965 102 F CB 1.476 40.733 39.000 0.428 0.000 1.351 102 F HN 0.666 nan 8.300 nan 0.000 0.487 103 S N -0.190 115.665 115.700 0.260 0.000 2.599 103 S HA 0.651 5.121 4.470 0.000 0.000 0.287 103 S C -1.349 173.319 174.600 0.114 0.000 1.105 103 S CA -0.976 57.287 58.200 0.105 0.000 0.899 103 S CB 1.783 65.071 63.200 0.147 0.000 1.100 103 S HN 0.659 nan 8.310 nan 0.000 0.482 104 S N 1.627 117.157 115.700 -0.283 0.000 2.438 104 S HA 0.579 5.049 4.470 0.000 0.000 0.316 104 S C -0.966 173.392 174.600 -0.404 0.000 1.084 104 S CA -0.495 57.476 58.200 -0.381 0.000 1.107 104 S CB 0.417 63.173 63.200 -0.740 0.000 0.981 104 S HN 0.470 nan 8.310 nan 0.000 0.466 105 L N 5.129 126.085 121.223 -0.445 0.000 2.346 105 L HA 0.750 5.090 4.340 0.000 0.000 0.274 105 L C -0.964 175.487 176.870 -0.699 0.000 1.007 105 L CA -0.572 53.919 54.840 -0.582 0.000 0.818 105 L CB 1.016 42.697 42.059 -0.631 0.000 1.284 105 L HN 0.786 nan 8.230 nan 0.000 0.424 106 W N 2.614 123.694 121.300 -0.367 0.000 2.719 106 W HA 0.845 5.505 4.660 0.001 0.000 0.352 106 W C -1.267 175.250 176.519 -0.003 0.000 1.085 106 W CA -0.983 56.255 57.345 -0.180 0.000 1.187 106 W CB 1.162 30.593 29.460 -0.049 0.000 1.417 106 W HN 0.491 nan 8.180 nan 0.000 0.557 107 S N 0.365 116.388 115.700 0.539 0.000 2.564 107 S HA 0.185 4.655 4.470 0.000 0.000 0.274 107 S C -1.046 173.959 174.600 0.674 0.000 1.124 107 S CA -0.772 57.677 58.200 0.415 0.000 0.869 107 S CB 2.443 65.898 63.200 0.426 0.000 1.105 107 S HN 0.485 nan 8.310 nan 0.000 0.472 108 E N 1.616 122.120 120.200 0.506 0.000 2.290 108 E HA 0.130 4.480 4.350 0.000 0.000 0.277 108 E C -1.105 175.939 176.600 0.740 0.000 1.035 108 E CA -0.365 56.305 56.400 0.450 0.000 0.873 108 E CB 0.413 30.246 29.700 0.222 0.000 1.029 108 E HN 0.602 nan 8.360 nan 0.000 0.419 109 Y N 4.359 125.121 120.300 0.769 0.000 2.597 109 Y HA 0.070 4.621 4.550 0.000 0.000 0.336 109 Y C -0.915 175.292 175.900 0.511 0.000 1.216 109 Y CA 0.584 59.037 58.100 0.589 0.000 1.463 109 Y CB 0.429 39.114 38.460 0.376 0.000 1.303 109 Y HN 0.654 nan 8.280 nan 0.000 0.576 110 H N 4.365 123.152 119.070 -0.472 0.000 2.954 110 H HA 0.175 4.732 4.556 0.000 0.000 0.361 110 H C 0.389 175.322 175.328 -0.659 0.000 1.122 110 H CA -0.797 54.988 56.048 -0.438 0.000 1.217 110 H CB 1.318 31.078 29.762 -0.004 0.000 1.776 110 H HN 0.770 nan 8.280 nan 0.000 0.533 111 D N 1.628 121.968 120.400 -0.100 0.000 2.133 111 D HA -0.179 4.461 4.640 0.000 0.000 0.195 111 D C 0.055 176.542 176.300 0.310 0.000 0.997 111 D CA 1.393 55.444 54.000 0.085 0.000 0.840 111 D CB 0.209 41.129 40.800 0.201 0.000 0.947 111 D HN 0.543 nan 8.370 nan 0.000 0.452 112 D N -0.532 120.035 120.400 0.280 0.000 2.316 112 D HA -0.063 4.577 4.640 0.000 0.000 0.245 112 D C 0.937 177.170 176.300 -0.113 0.000 1.171 112 D CA -0.470 53.554 54.000 0.040 0.000 0.856 112 D CB 0.555 41.261 40.800 -0.156 0.000 1.090 112 D HN -0.034 nan 8.370 nan 0.000 0.476 113 F N 5.134 124.907 119.950 -0.294 0.000 2.202 113 F HA -0.134 4.393 4.527 0.000 0.000 0.301 113 F C 2.031 177.697 175.800 -0.222 0.000 1.082 113 F CA 1.202 58.839 58.000 -0.605 0.000 1.313 113 F CB 0.160 38.959 39.000 -0.335 0.000 1.024 113 F HN 0.334 nan 8.300 nan 0.000 0.495 114 R N 0.210 120.509 120.500 -0.335 0.000 2.066 114 R HA -0.138 4.202 4.340 0.000 0.000 0.232 114 R C 2.438 178.527 176.300 -0.351 0.000 1.131 114 R CA 1.700 57.585 56.100 -0.359 0.000 0.955 114 R CB -0.370 29.843 30.300 -0.144 0.000 0.851 114 R HN 0.281 nan 8.270 nan 0.000 0.432 115 Q N -0.435 119.151 119.800 -0.356 0.000 2.096 115 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 115 Q C 2.012 177.911 176.000 -0.168 0.000 0.982 115 Q CA 1.595 57.194 55.803 -0.340 0.000 0.850 115 Q CB -0.618 27.659 28.738 -0.769 0.000 0.901 115 Q HN 0.367 nan 8.270 nan 0.000 0.422 116 F N 1.272 121.031 119.950 -0.317 0.000 2.134 116 F HA -0.152 4.375 4.527 0.000 0.000 0.299 116 F C 2.107 177.825 175.800 -0.136 0.000 1.097 116 F CA 0.775 58.704 58.000 -0.118 0.000 1.264 116 F CB -0.294 38.727 39.000 0.035 0.000 1.001 116 F HN 0.019 nan 8.300 nan 0.000 0.479 117 L N 0.331 121.245 121.223 -0.516 0.000 2.034 117 L HA -0.359 3.981 4.340 0.000 0.000 0.217 117 L C 2.724 179.451 176.870 -0.238 0.000 1.077 117 L CA 2.511 57.047 54.840 -0.507 0.000 0.769 117 L CB -1.098 40.507 42.059 -0.756 0.000 0.890 117 L HN 0.410 nan 8.230 nan 0.000 0.435 118 H N -0.191 118.726 119.070 -0.255 0.000 2.389 118 H HA -0.156 4.400 4.556 0.000 0.000 0.299 118 H C 2.315 177.557 175.328 -0.143 0.000 1.081 118 H CA 1.901 57.857 56.048 -0.154 0.000 1.345 118 H CB 0.079 29.765 29.762 -0.126 0.000 1.393 118 H HN 0.365 nan 8.280 nan 0.000 0.520 119 I N 0.151 120.645 120.570 -0.127 0.000 2.142 119 I HA -0.315 3.855 4.170 0.000 0.000 0.240 119 I C 2.541 178.518 176.117 -0.234 0.000 1.078 119 I CA 1.512 62.726 61.300 -0.143 0.000 1.343 119 I CB -0.615 37.351 38.000 -0.056 0.000 1.046 119 I HN 0.208 nan 8.210 nan 0.000 0.405 120 Y N 1.441 121.440 120.300 -0.503 0.000 2.151 120 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 120 Y C 2.574 178.330 175.900 -0.239 0.000 1.166 120 Y CA 2.093 59.921 58.100 -0.455 0.000 1.163 120 Y CB -0.248 37.760 38.460 -0.754 0.000 0.974 120 Y HN 0.123 nan 8.280 nan 0.000 0.511 121 S N -0.257 115.327 115.700 -0.193 0.000 2.446 121 S HA -0.113 4.357 4.470 0.000 0.000 0.225 121 S C 1.742 176.199 174.600 -0.239 0.000 1.016 121 S CA 0.593 58.685 58.200 -0.180 0.000 0.943 121 S CB -0.147 63.014 63.200 -0.066 0.000 0.786 121 S HN 0.449 nan 8.310 nan 0.000 0.508 122 Q N 1.764 121.383 119.800 -0.301 0.000 2.046 122 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 122 Q C 1.593 177.476 176.000 -0.195 0.000 0.975 122 Q CA 1.255 56.897 55.803 -0.268 0.000 0.836 122 Q CB -0.633 27.930 28.738 -0.291 0.000 0.896 122 Q HN 0.471 nan 8.270 nan 0.000 0.428 123 D N -0.006 120.284 120.400 -0.182 0.000 2.106 123 D HA -0.138 4.502 4.640 0.000 0.000 0.191 123 D C 2.049 178.327 176.300 -0.037 0.000 0.997 123 D CA 1.162 55.117 54.000 -0.075 0.000 0.834 123 D CB -0.145 40.570 40.800 -0.142 0.000 0.956 123 D HN 0.041 nan 8.370 nan 0.000 0.448 124 V N 1.312 121.112 119.914 -0.189 0.000 2.407 124 V HA -0.229 3.891 4.120 0.000 0.000 0.248 124 V C 2.442 178.498 176.094 -0.063 0.000 1.055 124 V CA 1.815 64.042 62.300 -0.121 0.000 1.049 124 V CB -0.616 31.064 31.823 -0.237 0.000 0.662 124 V HN 0.200 nan 8.190 nan 0.000 0.455 125 A N -1.516 121.238 122.820 -0.109 0.000 1.930 125 A HA -0.178 4.142 4.320 0.000 0.000 0.215 125 A C 2.278 179.774 177.584 -0.146 0.000 1.176 125 A CA 1.655 53.633 52.037 -0.098 0.000 0.632 125 A CB -0.877 18.059 19.000 -0.106 0.000 0.819 125 A HN 0.576 nan 8.150 nan 0.000 0.445 126 C N -2.426 116.735 119.300 -0.232 0.000 2.435 126 C HA -0.010 4.450 4.460 0.000 0.000 0.279 126 C C 1.845 176.470 174.990 -0.609 0.000 1.321 126 C CA 0.841 59.579 59.018 -0.466 0.000 1.752 126 C CB -1.296 26.091 27.740 -0.589 0.000 1.959 126 C HN 0.712 nan 8.230 nan 0.000 0.500 127 Y N -0.888 119.362 120.300 -0.082 0.000 2.563 127 Y HA 0.270 4.820 4.550 0.000 0.000 0.250 127 Y C 2.233 178.137 175.900 0.006 0.000 1.126 127 Y CA 0.412 58.479 58.100 -0.055 0.000 1.231 127 Y CB -0.711 37.692 38.460 -0.095 0.000 1.288 127 Y HN 0.186 nan 8.280 nan 0.000 0.537 128 G N 0.266 109.153 108.800 0.144 0.000 2.470 128 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 128 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 128 G C 1.334 176.383 174.900 0.248 0.000 1.121 128 G CA 0.896 46.101 45.100 0.176 0.000 0.766 128 G HN 0.229 nan 8.290 nan 0.000 0.553 129 E N 0.350 120.631 120.200 0.135 0.000 2.474 129 E HA 0.025 4.375 4.350 0.000 0.000 0.195 129 E C 0.242 176.834 176.600 -0.013 0.000 1.039 129 E CA -0.335 56.110 56.400 0.075 0.000 0.881 129 E CB 0.147 29.862 29.700 0.025 0.000 0.970 129 E HN 0.292 nan 8.360 nan 0.000 0.486 130 N N 1.680 120.403 118.700 0.039 0.000 2.408 130 N HA 0.051 4.791 4.740 0.000 0.000 0.257 130 N C 0.743 176.162 175.510 -0.152 0.000 1.064 130 N CA -0.033 53.015 53.050 -0.003 0.000 0.952 130 N CB 0.783 39.348 38.487 0.130 0.000 1.093 130 N HN 0.052 nan 8.380 nan 0.000 0.490 131 L N 1.924 122.998 121.223 -0.248 0.000 2.622 131 L HA 0.102 4.443 4.340 0.000 0.000 0.233 131 L C 1.332 178.129 176.870 -0.121 0.000 1.156 131 L CA -0.148 54.486 54.840 -0.343 0.000 0.866 131 L CB -0.670 41.227 42.059 -0.271 0.000 0.980 131 L HN 0.473 nan 8.230 nan 0.000 0.448 132 A N -0.631 122.175 122.820 -0.025 0.000 2.492 132 A HA -0.104 4.216 4.320 0.000 0.000 0.236 132 A C 0.884 178.529 177.584 0.101 0.000 1.078 132 A CA 0.011 52.082 52.037 0.056 0.000 0.773 132 A CB 0.033 19.084 19.000 0.085 0.000 1.023 132 A HN 0.260 nan 8.150 nan 0.000 0.504 133 Y N 0.597 120.895 120.300 -0.002 0.000 2.163 133 Y HA 0.023 4.573 4.550 0.000 0.000 0.288 133 Y C 0.140 175.948 175.900 -0.153 0.000 1.136 133 Y CA 1.052 59.098 58.100 -0.091 0.000 1.147 133 Y CB -0.201 38.279 38.460 0.034 0.000 0.987 133 Y HN 0.431 nan 8.280 nan 0.000 0.509 134 F N 1.136 121.065 119.950 -0.034 0.000 2.366 134 F HA 0.369 4.896 4.527 0.000 0.000 0.357 134 F C -1.805 173.961 175.800 -0.057 0.000 1.107 134 F CA -2.461 55.490 58.000 -0.081 0.000 1.208 134 F CB 0.994 39.980 39.000 -0.024 0.000 1.464 134 F HN -0.086 nan 8.300 nan 0.000 0.501 135 P HA -0.181 nan 4.420 nan 0.000 0.216 135 P C 0.948 178.084 177.300 -0.272 0.000 1.150 135 P CA 1.457 64.492 63.100 -0.108 0.000 0.843 135 P CB 0.222 31.834 31.700 -0.147 0.000 0.787 136 K N -0.434 119.741 120.400 -0.375 0.000 2.520 136 K HA 0.216 4.537 4.320 0.000 0.000 0.205 136 K C 1.168 177.836 176.600 0.112 0.000 1.035 136 K CA 0.273 56.358 56.287 -0.337 0.000 1.188 136 K CB -0.309 31.716 32.500 -0.792 0.000 0.894 136 K HN 0.128 nan 8.250 nan 0.000 0.497 137 G N 2.464 111.360 108.800 0.160 0.000 2.574 137 G HA2 -0.323 3.637 3.960 0.000 0.000 0.295 137 G HA3 -0.323 3.637 3.960 0.000 0.000 0.295 137 G C -0.142 175.024 174.900 0.443 0.000 1.300 137 G CA 0.524 45.754 45.100 0.216 0.000 0.944 137 G HN 0.413 nan 8.290 nan 0.000 0.551 138 F N -1.135 118.871 119.950 0.094 0.000 2.613 138 F HA 0.824 5.351 4.527 0.000 0.000 0.310 138 F C -0.043 175.628 175.800 -0.216 0.000 1.085 138 F CA -1.131 56.859 58.000 -0.016 0.000 0.945 138 F CB 1.092 39.911 39.000 -0.302 0.000 1.298 138 F HN 0.919 nan 8.300 nan 0.000 0.455 139 I N -1.031 119.371 120.570 -0.280 0.000 3.133 139 I HA 0.618 4.788 4.170 0.000 0.000 0.311 139 I C 0.225 176.205 176.117 -0.229 0.000 1.072 139 I CA -0.857 60.176 61.300 -0.445 0.000 1.015 139 I CB 2.295 39.762 38.000 -0.888 0.000 1.233 139 I HN 0.808 nan 8.210 nan 0.000 0.473 140 E N 0.780 120.775 120.200 -0.341 0.000 2.230 140 E HA -0.058 4.292 4.350 0.000 0.000 0.192 140 E C -0.053 176.262 176.600 -0.476 0.000 0.987 140 E CA 0.576 56.818 56.400 -0.263 0.000 0.841 140 E CB 0.045 29.534 29.700 -0.351 0.000 0.783 140 E HN 0.705 nan 8.360 nan 0.000 0.481 141 N N 0.917 119.129 118.700 -0.814 0.000 2.908 141 N HA 0.120 4.860 4.740 0.000 0.000 0.316 141 N C -0.667 174.640 175.510 -0.338 0.000 1.619 141 N CA -0.009 52.507 53.050 -0.889 0.000 1.045 141 N CB 0.054 37.681 38.487 -1.433 0.000 1.357 141 N HN -0.009 nan 8.380 nan 0.000 0.501 142 M N 0.556 120.011 119.600 -0.242 0.000 2.537 142 M HA 0.549 5.029 4.480 0.000 0.000 0.324 142 M C -0.540 175.649 176.300 -0.185 0.000 1.187 142 M CA -1.162 53.989 55.300 -0.248 0.000 0.993 142 M CB 1.553 33.891 32.600 -0.438 0.000 1.666 142 M HN 0.218 nan 8.290 nan 0.000 0.461 143 F N -0.579 119.207 119.950 -0.274 0.000 2.579 143 F HA 0.867 5.394 4.527 0.000 0.000 0.324 143 F C -1.795 173.918 175.800 -0.145 0.000 1.058 143 F CA -1.217 56.697 58.000 -0.143 0.000 0.944 143 F CB 1.110 40.144 39.000 0.056 0.000 1.245 143 F HN 0.329 nan 8.300 nan 0.000 0.477 144 F N 1.541 121.581 119.950 0.150 0.000 2.482 144 F HA 0.645 5.172 4.527 0.000 0.000 0.331 144 F C -0.723 175.217 175.800 0.233 0.000 1.115 144 F CA -1.165 56.904 58.000 0.115 0.000 0.955 144 F CB 2.318 41.463 39.000 0.241 0.000 1.136 144 F HN 0.326 nan 8.300 nan 0.000 0.452 145 V N 2.751 122.871 119.914 0.343 0.000 2.305 145 V HA 0.309 4.429 4.120 0.000 0.000 0.275 145 V C -0.355 175.989 176.094 0.417 0.000 1.020 145 V CA -0.535 61.996 62.300 0.386 0.000 0.811 145 V CB 1.239 33.214 31.823 0.253 0.000 1.031 145 V HN 0.754 nan 8.190 nan 0.000 0.439 146 S N 3.978 119.888 115.700 0.349 0.000 2.525 146 S HA 0.827 5.297 4.470 0.000 0.000 0.290 146 S C 0.068 174.766 174.600 0.163 0.000 1.152 146 S CA -0.118 58.231 58.200 0.250 0.000 1.072 146 S CB 1.496 64.774 63.200 0.129 0.000 1.027 146 S HN 1.027 nan 8.310 nan 0.000 0.500 147 A N 3.854 126.727 122.820 0.089 0.000 2.274 147 A HA 0.481 4.801 4.320 0.000 0.000 0.309 147 A C -0.006 177.446 177.584 -0.220 0.000 1.226 147 A CA -0.701 51.260 52.037 -0.126 0.000 0.853 147 A CB -0.022 18.755 19.000 -0.372 0.000 1.146 147 A HN 0.953 nan 8.150 nan 0.000 0.518 148 N N 4.159 122.724 118.700 -0.225 0.000 2.918 148 N HA 0.248 4.988 4.740 0.000 0.000 0.270 148 N C -1.906 173.332 175.510 -0.453 0.000 1.536 148 N CA -1.778 51.157 53.050 -0.190 0.000 0.877 148 N CB 1.316 39.869 38.487 0.111 0.000 1.190 148 N HN 0.419 nan 8.380 nan 0.000 0.492 149 P HA -0.085 nan 4.420 nan 0.000 0.230 149 P C 0.601 177.437 177.300 -0.774 0.000 1.158 149 P CA 0.706 63.246 63.100 -0.933 0.000 0.769 149 P CB 0.054 31.057 31.700 -1.161 0.000 0.807 150 W N -0.008 121.204 121.300 -0.146 0.000 2.770 150 W HA 0.215 4.875 4.660 0.000 0.000 0.256 150 W C 0.263 176.734 176.519 -0.080 0.000 1.291 150 W CA 0.083 57.357 57.345 -0.119 0.000 1.396 150 W CB 0.072 29.466 29.460 -0.109 0.000 1.114 150 W HN -0.273 nan 8.180 nan 0.000 0.637 151 V N 0.624 120.631 119.914 0.155 0.000 2.686 151 V HA 0.158 4.279 4.120 0.000 0.000 0.306 151 V C 0.106 176.221 176.094 0.035 0.000 1.065 151 V CA -0.612 61.776 62.300 0.146 0.000 0.894 151 V CB 2.006 34.012 31.823 0.305 0.000 1.004 151 V HN -0.253 nan 8.190 nan 0.000 0.424 152 S N 5.166 120.837 115.700 -0.048 0.000 3.965 152 S HA 0.354 4.824 4.470 0.000 0.000 0.195 152 S C -0.061 174.440 174.600 -0.165 0.000 1.449 152 S CA -0.472 57.627 58.200 -0.169 0.000 0.965 152 S CB -0.883 62.166 63.200 -0.251 0.000 1.459 152 S HN 0.523 nan 8.310 nan 0.000 0.476 153 F N 0.074 120.059 119.950 0.058 0.000 2.450 153 F HA 0.392 4.920 4.527 0.000 0.000 0.339 153 F C 1.392 177.237 175.800 0.075 0.000 1.146 153 F CA -0.468 57.580 58.000 0.080 0.000 1.267 153 F CB 0.135 39.239 39.000 0.174 0.000 1.178 153 F HN 0.058 nan 8.300 nan 0.000 0.585 154 T N 0.155 114.905 114.554 0.326 0.000 3.023 154 T HA 0.180 4.530 4.350 0.000 0.000 0.253 154 T C 0.020 174.915 174.700 0.325 0.000 1.038 154 T CA 0.270 62.521 62.100 0.252 0.000 0.962 154 T CB -0.209 68.725 68.868 0.110 0.000 1.018 154 T HN 0.641 nan 8.240 nan 0.000 0.521 155 S N 0.370 116.291 115.700 0.368 0.000 2.536 155 S HA 0.733 5.203 4.470 0.000 0.000 0.287 155 S C -1.904 172.713 174.600 0.028 0.000 1.101 155 S CA -0.644 57.677 58.200 0.203 0.000 0.950 155 S CB 1.108 64.336 63.200 0.047 0.000 1.056 155 S HN 0.332 nan 8.310 nan 0.000 0.481 156 F N 3.293 123.066 119.950 -0.295 0.000 2.617 156 F HA 0.464 4.991 4.527 0.000 0.000 0.325 156 F C -1.530 174.117 175.800 -0.255 0.000 1.179 156 F CA -0.570 57.085 58.000 -0.575 0.000 0.965 156 F CB 1.211 39.312 39.000 -1.499 0.000 1.232 156 F HN 0.417 nan 8.300 nan 0.000 0.461 157 D N 7.126 127.210 120.400 -0.527 0.000 2.481 157 D HA 0.242 4.882 4.640 0.000 0.000 0.246 157 D C -0.954 175.211 176.300 -0.225 0.000 1.109 157 D CA -0.354 53.521 54.000 -0.208 0.000 0.845 157 D CB 2.917 43.628 40.800 -0.149 0.000 1.160 157 D HN 0.492 nan 8.370 nan 0.000 0.534 158 L N 2.729 123.951 121.223 -0.001 0.000 2.313 158 L HA 0.222 4.563 4.340 0.000 0.000 0.282 158 L C 0.115 176.986 176.870 0.001 0.000 1.092 158 L CA -0.048 54.816 54.840 0.039 0.000 0.831 158 L CB 0.350 42.499 42.059 0.151 0.000 1.159 158 L HN 0.307 nan 8.230 nan 0.000 0.442 159 N N 4.843 123.525 118.700 -0.031 0.000 2.626 159 N HA 0.207 4.947 4.740 0.000 0.000 0.242 159 N C -1.365 174.129 175.510 -0.026 0.000 1.005 159 N CA -0.593 52.444 53.050 -0.023 0.000 0.905 159 N CB 1.208 39.673 38.487 -0.036 0.000 1.128 159 N HN 0.441 nan 8.380 nan 0.000 0.512 160 V N 3.118 123.020 119.914 -0.021 0.000 2.530 160 V HA 0.177 4.297 4.120 0.000 0.000 0.282 160 V C 1.478 177.538 176.094 -0.057 0.000 1.048 160 V CA 0.108 62.361 62.300 -0.077 0.000 0.997 160 V CB 1.128 32.868 31.823 -0.137 0.000 0.987 160 V HN 0.844 nan 8.190 nan 0.000 0.477 161 A N 5.115 127.895 122.820 -0.067 0.000 1.972 161 A HA -0.036 4.284 4.320 0.000 0.000 0.219 161 A C 0.903 178.470 177.584 -0.029 0.000 1.169 161 A CA 1.204 53.216 52.037 -0.041 0.000 0.635 161 A CB -0.181 18.794 19.000 -0.041 0.000 0.810 161 A HN 0.807 nan 8.150 nan 0.000 0.446 162 N N 0.683 119.353 118.700 -0.051 0.000 2.716 162 N HA 0.347 5.087 4.740 0.000 0.000 0.253 162 N C -0.358 175.147 175.510 -0.009 0.000 1.170 162 N CA -0.140 52.896 53.050 -0.024 0.000 0.807 162 N CB 1.007 39.468 38.487 -0.044 0.000 1.183 162 N HN 0.541 nan 8.380 nan 0.000 0.524 163 M N -0.381 119.267 119.600 0.079 0.000 2.043 163 M HA 0.391 4.871 4.480 0.000 0.000 0.272 163 M C -0.659 175.771 176.300 0.216 0.000 1.279 163 M CA 0.466 55.907 55.300 0.236 0.000 1.109 163 M CB 0.178 32.933 32.600 0.258 0.000 1.377 163 M HN 0.102 nan 8.290 nan 0.000 0.469 164 D N 0.627 121.188 120.400 0.269 0.000 3.473 164 D HA 0.021 4.661 4.640 0.000 0.000 0.121 164 D C -1.047 175.197 176.300 -0.093 0.000 0.800 164 D CA 0.319 54.364 54.000 0.075 0.000 2.009 164 D CB -0.617 40.207 40.800 0.040 0.000 0.933 164 D HN 0.874 nan 8.370 nan 0.000 0.900 165 N N 0.621 119.063 118.700 -0.429 0.000 2.708 165 N HA -0.279 4.461 4.740 0.000 0.000 0.251 165 N C -0.104 174.938 175.510 -0.780 0.000 1.123 165 N CA 0.643 53.013 53.050 -1.133 0.000 0.739 165 N CB -1.540 36.590 38.487 -0.595 0.000 1.113 165 N HN 0.392 nan 8.380 nan 0.000 0.561 166 F N 1.299 121.032 119.950 -0.361 0.000 2.566 166 F HA 0.270 4.797 4.527 0.000 0.000 0.349 166 F C 0.436 176.401 175.800 0.275 0.000 1.245 166 F CA -0.786 57.214 58.000 0.000 0.000 1.169 166 F CB -0.348 38.729 39.000 0.129 0.000 1.470 166 F HN -0.112 nan 8.300 nan 0.000 0.634 167 F N 2.819 122.647 119.950 -0.203 0.000 2.720 167 F HA 0.389 4.916 4.527 -0.000 0.000 0.301 167 F C 1.461 177.175 175.800 -0.143 0.000 1.103 167 F CA -0.383 57.537 58.000 -0.132 0.000 1.291 167 F CB -1.068 37.914 39.000 -0.030 0.000 1.086 167 F HN 0.351 nan 8.300 nan 0.000 0.592 168 A N 2.848 125.636 122.820 -0.054 0.000 2.476 168 A HA 0.337 4.657 4.320 0.000 0.000 0.275 168 A C -2.277 175.342 177.584 0.059 0.000 1.133 168 A CA -0.939 51.141 52.037 0.071 0.000 0.797 168 A CB -0.885 18.247 19.000 0.219 0.000 1.081 168 A HN -0.059 nan 8.150 nan 0.000 0.510 169 P HA 0.250 nan 4.420 nan 0.000 0.269 169 P C -0.720 176.707 177.300 0.211 0.000 1.209 169 P CA -0.062 63.086 63.100 0.079 0.000 0.776 169 P CB 0.934 32.642 31.700 0.013 0.000 0.876 170 V N 4.383 124.345 119.914 0.079 0.000 2.378 170 V HA 0.366 4.486 4.120 0.000 0.000 0.288 170 V C -0.354 175.814 176.094 0.124 0.000 1.016 170 V CA -0.263 62.181 62.300 0.240 0.000 0.840 170 V CB 0.311 32.279 31.823 0.241 0.000 0.994 170 V HN 0.400 nan 8.190 nan 0.000 0.431 171 F N 2.234 122.349 119.950 0.275 0.000 2.422 171 F HA 0.665 5.193 4.527 0.000 0.000 0.333 171 F C 0.721 176.612 175.800 0.151 0.000 1.095 171 F CA -0.242 57.889 58.000 0.217 0.000 1.038 171 F CB 2.240 41.406 39.000 0.276 0.000 1.156 171 F HN 0.316 nan 8.300 nan 0.000 0.483 172 T N 4.296 119.019 114.554 0.281 0.000 2.879 172 T HA 0.450 4.800 4.350 0.000 0.000 0.290 172 T C -0.406 174.424 174.700 0.216 0.000 0.993 172 T CA -0.645 61.484 62.100 0.050 0.000 0.975 172 T CB 1.072 69.623 68.868 -0.528 0.000 0.981 172 T HN 0.372 nan 8.240 nan 0.000 0.439 173 M N 2.661 122.357 119.600 0.160 0.000 2.238 173 M HA 0.545 5.025 4.480 0.000 0.000 0.350 173 M C 0.833 177.166 176.300 0.055 0.000 1.138 173 M CA -0.506 54.852 55.300 0.096 0.000 1.040 173 M CB 1.477 34.075 32.600 -0.004 0.000 1.639 173 M HN 0.798 nan 8.290 nan 0.000 0.451 174 G N 1.740 110.470 108.800 -0.117 0.000 2.828 174 G HA2 0.384 4.345 3.960 0.000 0.000 0.244 174 G HA3 0.384 4.345 3.960 0.000 0.000 0.244 174 G C -1.000 173.741 174.900 -0.264 0.000 1.365 174 G CA -0.653 44.303 45.100 -0.240 0.000 1.041 174 G HN 0.635 nan 8.290 nan 0.000 0.560 175 K N 0.738 120.987 120.400 -0.252 0.000 2.349 175 K HA 0.184 4.504 4.320 0.000 0.000 0.289 175 K C -0.321 176.197 176.600 -0.137 0.000 1.064 175 K CA -0.391 55.735 56.287 -0.268 0.000 0.947 175 K CB 0.055 32.418 32.500 -0.228 0.000 1.007 175 K HN 0.472 nan 8.250 nan 0.000 0.478 176 Y N 3.632 123.823 120.300 -0.181 0.000 2.550 176 Y HA 0.175 4.726 4.550 0.000 0.000 0.343 176 Y C -0.570 175.317 175.900 -0.021 0.000 1.245 176 Y CA -0.615 57.394 58.100 -0.151 0.000 1.462 176 Y CB -0.003 38.310 38.460 -0.245 0.000 1.340 176 Y HN 0.466 nan 8.280 nan 0.000 0.604 177 Y N -1.274 119.103 120.300 0.128 0.000 2.625 177 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 177 Y C -0.996 174.946 175.900 0.070 0.000 1.123 177 Y CA -1.638 56.497 58.100 0.059 0.000 1.046 177 Y CB 0.820 39.268 38.460 -0.021 0.000 1.299 177 Y HN 0.675 nan 8.280 nan 0.000 0.464 178 T N 2.641 117.286 114.554 0.152 0.000 2.856 178 T HA 0.360 4.711 4.350 0.000 0.000 0.292 178 T C -0.934 173.834 174.700 0.113 0.000 0.980 178 T CA -0.402 61.727 62.100 0.049 0.000 1.091 178 T CB 0.920 69.830 68.868 0.069 0.000 0.936 178 T HN 0.656 nan 8.240 nan 0.000 0.503 179 Q N 1.860 121.673 119.800 0.021 0.000 2.414 179 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 179 Q C 0.853 176.869 176.000 0.027 0.000 0.974 179 Q CA 0.052 55.898 55.803 0.072 0.000 0.723 179 Q CB 0.484 29.262 28.738 0.066 0.000 1.281 179 Q HN 0.873 nan 8.270 nan 0.000 0.470 180 G N 3.949 112.771 108.800 0.036 0.000 2.752 180 G HA2 -0.428 3.532 3.960 0.000 0.000 0.349 180 G HA3 -0.428 3.532 3.960 0.000 0.000 0.349 180 G C 0.566 175.471 174.900 0.008 0.000 1.181 180 G CA 0.980 46.093 45.100 0.021 0.000 0.949 180 G HN 0.684 nan 8.290 nan 0.000 0.562 181 D N 1.159 121.559 120.400 0.000 0.000 2.366 181 D HA 0.171 4.811 4.640 0.000 0.000 0.205 181 D C 1.053 177.339 176.300 -0.023 0.000 1.022 181 D CA 0.483 54.479 54.000 -0.008 0.000 0.868 181 D CB 0.151 40.949 40.800 -0.003 0.000 0.953 181 D HN 0.314 nan 8.370 nan 0.000 0.514 182 K N 0.472 120.851 120.400 -0.035 0.000 2.087 182 K HA 0.408 4.728 4.320 0.000 0.000 0.255 182 K C -0.209 176.330 176.600 -0.102 0.000 0.988 182 K CA -0.733 55.517 56.287 -0.061 0.000 0.915 182 K CB 2.176 34.638 32.500 -0.065 0.000 1.043 182 K HN -0.267 nan 8.250 nan 0.000 0.457 183 V N 3.386 123.222 119.914 -0.130 0.000 2.370 183 V HA 0.340 4.460 4.120 0.000 0.000 0.283 183 V C -0.045 175.893 176.094 -0.260 0.000 1.023 183 V CA -0.750 61.432 62.300 -0.197 0.000 0.857 183 V CB 0.974 32.668 31.823 -0.215 0.000 0.985 183 V HN 0.467 nan 8.190 nan 0.000 0.443 184 L N 5.560 126.503 121.223 -0.466 0.000 2.329 184 L HA 0.647 4.987 4.340 0.000 0.000 0.279 184 L C -0.336 176.247 176.870 -0.478 0.000 1.014 184 L CA -0.341 54.175 54.840 -0.540 0.000 0.814 184 L CB 1.903 43.501 42.059 -0.770 0.000 1.257 184 L HN 0.545 nan 8.230 nan 0.000 0.424 185 M N 4.988 124.469 119.600 -0.199 0.000 2.197 185 M HA 0.441 4.921 4.480 0.000 0.000 0.301 185 M C -2.643 173.601 176.300 -0.094 0.000 0.987 185 M CA -1.664 53.583 55.300 -0.089 0.000 0.921 185 M CB 2.764 35.333 32.600 -0.052 0.000 1.569 185 M HN 0.152 nan 8.290 nan 0.000 0.431 186 P HA 0.199 nan 4.420 nan 0.000 0.267 186 P C -1.526 175.681 177.300 -0.155 0.000 1.205 186 P CA -0.185 62.732 63.100 -0.305 0.000 0.765 186 P CB 0.474 31.565 31.700 -1.015 0.000 0.828 187 L N 3.349 124.648 121.223 0.126 0.000 2.439 187 L HA 0.760 5.101 4.340 0.000 0.000 0.270 187 L C -1.121 175.990 176.870 0.401 0.000 0.972 187 L CA -0.526 54.480 54.840 0.278 0.000 0.836 187 L CB 1.567 43.758 42.059 0.220 0.000 1.255 187 L HN 0.372 nan 8.230 nan 0.000 0.404 188 A N 4.640 127.730 122.820 0.450 0.000 2.337 188 A HA 0.890 5.210 4.320 0.000 0.000 0.331 188 A C -1.274 176.438 177.584 0.213 0.000 1.137 188 A CA -0.503 51.721 52.037 0.313 0.000 0.807 188 A CB 1.429 20.580 19.000 0.252 0.000 1.250 188 A HN 0.827 nan 8.150 nan 0.000 0.468 189 I N 0.935 121.549 120.570 0.073 0.000 2.571 189 I HA 0.389 4.560 4.170 0.000 0.000 0.286 189 I C -0.505 175.540 176.117 -0.119 0.000 1.134 189 I CA -0.310 60.891 61.300 -0.164 0.000 1.052 189 I CB 2.028 39.848 38.000 -0.299 0.000 1.237 189 I HN 0.824 nan 8.210 nan 0.000 0.435 190 Q N 7.495 127.236 119.800 -0.098 0.000 2.261 190 Q HA 0.756 5.096 4.340 0.000 0.000 0.252 190 Q C -1.096 174.772 176.000 -0.220 0.000 0.915 190 Q CA -0.443 55.288 55.803 -0.120 0.000 0.915 190 Q CB 1.947 30.688 28.738 0.005 0.000 1.204 190 Q HN 0.706 nan 8.270 nan 0.000 0.421 191 V N -0.755 118.904 119.914 -0.425 0.000 3.160 191 V HA 0.510 4.630 4.120 0.000 0.000 0.310 191 V C -1.025 174.823 176.094 -0.410 0.000 1.181 191 V CA -1.082 60.985 62.300 -0.389 0.000 1.047 191 V CB 1.909 33.495 31.823 -0.395 0.000 1.068 191 V HN 0.989 nan 8.190 nan 0.000 0.441 192 H N 1.203 120.158 119.070 -0.192 0.000 2.604 192 H HA 0.406 4.962 4.556 0.000 0.000 0.306 192 H C 0.673 175.984 175.328 -0.028 0.000 1.075 192 H CA 0.231 56.271 56.048 -0.013 0.000 1.357 192 H CB 1.096 30.982 29.762 0.206 0.000 1.426 192 H HN 0.931 nan 8.280 nan 0.000 0.470 193 H N 4.088 123.121 119.070 -0.061 0.000 2.489 193 H HA -0.064 4.493 4.556 0.000 0.000 0.293 193 H C 1.590 176.823 175.328 -0.157 0.000 1.066 193 H CA 1.369 57.274 56.048 -0.238 0.000 1.305 193 H CB 0.050 29.223 29.762 -0.983 0.000 1.386 193 H HN 0.764 nan 8.280 nan 0.000 0.551 194 A N 0.106 123.185 122.820 0.432 0.000 1.930 194 A HA -0.091 4.229 4.320 0.000 0.000 0.217 194 A C 2.537 180.202 177.584 0.136 0.000 1.175 194 A CA 2.038 54.226 52.037 0.251 0.000 0.627 194 A CB -0.605 18.360 19.000 -0.060 0.000 0.815 194 A HN 0.344 nan 8.150 nan 0.000 0.443 195 V N -5.277 114.586 119.914 -0.085 0.000 3.565 195 V HA 0.271 4.391 4.120 0.000 0.000 0.260 195 V C 0.437 176.395 176.094 -0.227 0.000 1.231 195 V CA -0.107 62.094 62.300 -0.166 0.000 1.100 195 V CB -0.802 30.763 31.823 -0.430 0.000 0.807 195 V HN 0.389 nan 8.190 nan 0.000 0.454 196 C N 1.803 121.028 119.300 -0.125 0.000 2.431 196 C HA 0.676 5.136 4.460 0.000 0.000 0.321 196 C C -0.431 174.654 174.990 0.159 0.000 1.202 196 C CA -0.762 58.169 59.018 -0.145 0.000 1.398 196 C CB 0.943 28.595 27.740 -0.146 0.000 2.047 196 C HN 0.495 nan 8.230 nan 0.000 0.465 197 D N 1.125 121.739 120.400 0.356 0.000 2.387 197 D HA 0.317 4.958 4.640 0.000 0.000 0.251 197 D C 1.274 177.736 176.300 0.270 0.000 1.141 197 D CA 0.003 54.224 54.000 0.368 0.000 0.987 197 D CB 0.883 41.914 40.800 0.385 0.000 1.116 197 D HN 0.710 nan 8.370 nan 0.000 0.491 198 G N -0.034 108.822 108.800 0.093 0.000 2.432 198 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 198 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 198 G C 1.394 176.342 174.900 0.080 0.000 1.135 198 G CA 0.237 45.369 45.100 0.053 0.000 0.767 198 G HN 0.456 nan 8.290 nan 0.000 0.550 199 F N 1.714 121.616 119.950 -0.080 0.000 2.043 199 F HA -0.282 4.245 4.527 0.000 0.000 0.297 199 F C 2.750 178.433 175.800 -0.195 0.000 1.118 199 F CA 2.584 60.471 58.000 -0.188 0.000 1.202 199 F CB -0.345 38.454 39.000 -0.335 0.000 0.965 199 F HN 0.317 nan 8.300 nan 0.000 0.482 200 H N -0.957 118.116 119.070 0.005 0.000 2.352 200 H HA -0.156 4.400 4.556 0.000 0.000 0.299 200 H C 2.228 177.509 175.328 -0.077 0.000 1.097 200 H CA 1.974 57.930 56.048 -0.153 0.000 1.311 200 H CB -0.839 28.817 29.762 -0.178 0.000 1.377 200 H HN 0.232 nan 8.280 nan 0.000 0.504 201 V N 0.147 120.140 119.914 0.132 0.000 2.346 201 V HA -0.117 4.004 4.120 0.000 0.000 0.244 201 V C 2.712 178.808 176.094 0.002 0.000 1.037 201 V CA 1.599 63.990 62.300 0.153 0.000 1.029 201 V CB -1.115 30.805 31.823 0.163 0.000 0.663 201 V HN 0.664 nan 8.190 nan 0.000 0.454 202 G N 0.630 109.398 108.800 -0.054 0.000 2.599 202 G HA2 -0.404 3.556 3.960 0.000 0.000 0.219 202 G HA3 -0.404 3.556 3.960 0.000 0.000 0.219 202 G C 1.686 176.457 174.900 -0.216 0.000 1.193 202 G CA 1.504 46.532 45.100 -0.120 0.000 0.778 202 G HN 0.482 nan 8.290 nan 0.000 0.589 203 R N -0.461 119.790 120.500 -0.415 0.000 2.096 203 R HA -0.011 4.329 4.340 0.000 0.000 0.235 203 R C 2.447 178.573 176.300 -0.290 0.000 1.127 203 R CA 1.632 57.463 56.100 -0.448 0.000 0.968 203 R CB -0.343 29.514 30.300 -0.737 0.000 0.861 203 R HN 0.391 nan 8.270 nan 0.000 0.440 204 M N 0.830 120.292 119.600 -0.230 0.000 2.132 204 M HA -0.126 4.354 4.480 0.000 0.000 0.263 204 M C 1.907 178.119 176.300 -0.147 0.000 1.065 204 M CA 1.619 56.817 55.300 -0.169 0.000 1.122 204 M CB -0.272 32.269 32.600 -0.098 0.000 1.365 204 M HN 0.309 nan 8.290 nan 0.000 0.411 205 L N 0.271 121.441 121.223 -0.088 0.000 2.156 205 L HA -0.205 4.135 4.340 0.000 0.000 0.208 205 L C 1.988 178.808 176.870 -0.083 0.000 1.095 205 L CA 0.765 55.577 54.840 -0.046 0.000 0.770 205 L CB -0.921 41.144 42.059 0.009 0.000 0.914 205 L HN 0.305 nan 8.230 nan 0.000 0.439 206 N N 0.244 118.882 118.700 -0.104 0.000 2.188 206 N HA -0.159 4.581 4.740 0.000 0.000 0.184 206 N C 1.676 177.100 175.510 -0.143 0.000 1.018 206 N CA 1.067 54.058 53.050 -0.099 0.000 0.858 206 N CB -0.169 38.265 38.487 -0.089 0.000 0.989 206 N HN 0.399 nan 8.380 nan 0.000 0.426 207 E N 0.522 120.595 120.200 -0.213 0.000 2.085 207 E HA -0.171 4.179 4.350 0.000 0.000 0.194 207 E C 1.847 178.130 176.600 -0.529 0.000 0.994 207 E CA 0.625 56.802 56.400 -0.371 0.000 0.801 207 E CB -0.229 29.230 29.700 -0.403 0.000 0.743 207 E HN 0.140 nan 8.360 nan 0.000 0.453 208 L N 1.501 122.488 121.223 -0.394 0.000 2.043 208 L HA -0.266 4.075 4.340 0.000 0.000 0.212 208 L C 2.375 179.150 176.870 -0.160 0.000 1.075 208 L CA 1.876 56.533 54.840 -0.305 0.000 0.752 208 L CB -0.493 41.442 42.059 -0.207 0.000 0.891 208 L HN 0.024 nan 8.230 nan 0.000 0.432 209 Q N -0.479 119.259 119.800 -0.103 0.000 2.046 209 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 209 Q C 2.248 178.245 176.000 -0.004 0.000 0.975 209 Q CA 2.035 57.817 55.803 -0.035 0.000 0.836 209 Q CB -0.219 28.507 28.738 -0.020 0.000 0.896 209 Q HN 0.702 nan 8.270 nan 0.000 0.428 210 Q N -1.354 118.435 119.800 -0.018 0.000 2.016 210 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 210 Q C 2.088 178.192 176.000 0.173 0.000 0.978 210 Q CA 1.647 57.486 55.803 0.060 0.000 0.833 210 Q CB -0.368 28.403 28.738 0.054 0.000 0.895 210 Q HN 0.535 nan 8.270 nan 0.000 0.427 211 Y N -0.458 119.818 120.300 -0.041 0.000 2.193 211 Y HA -0.332 4.218 4.550 0.000 0.000 0.285 211 Y C 2.475 178.363 175.900 -0.020 0.000 1.166 211 Y CA 0.163 58.240 58.100 -0.039 0.000 1.181 211 Y CB -0.066 38.318 38.460 -0.127 0.000 0.976 211 Y HN 0.282 nan 8.280 nan 0.000 0.520 212 C N -0.228 119.132 119.300 0.101 0.000 2.448 212 C HA -0.124 4.336 4.460 0.000 0.000 0.280 212 C C 1.857 176.961 174.990 0.190 0.000 1.398 212 C CA 0.870 59.894 59.018 0.010 0.000 1.774 212 C CB -0.766 26.928 27.740 -0.076 0.000 1.888 212 C HN 0.513 nan 8.230 nan 0.000 0.519 213 D N 0.174 120.667 120.400 0.155 0.000 2.346 213 D HA -0.020 4.620 4.640 0.000 0.000 0.206 213 D C 1.821 178.207 176.300 0.145 0.000 1.001 213 D CA 0.595 54.678 54.000 0.138 0.000 0.871 213 D CB -0.169 40.686 40.800 0.091 0.000 0.943 213 D HN 0.748 nan 8.370 nan 0.000 0.518 214 E N -1.177 119.121 120.200 0.164 0.000 2.526 214 E HA 0.003 4.353 4.350 0.000 0.000 0.208 214 E C 0.117 176.789 176.600 0.120 0.000 0.997 214 E CA -0.663 55.808 56.400 0.118 0.000 0.961 214 E CB -0.238 29.512 29.700 0.084 0.000 1.030 214 E HN 0.021 nan 8.360 nan 0.000 0.483 215 W N 2.736 124.047 121.300 0.018 0.000 2.417 215 W HA 0.024 4.684 4.660 0.000 0.000 0.332 215 W C -0.096 176.413 176.519 -0.017 0.000 1.413 215 W CA 0.800 58.140 57.345 -0.007 0.000 1.299 215 W CB 0.556 30.098 29.460 0.136 0.000 1.304 215 W HN 0.060 nan 8.180 nan 0.000 0.565 216 Q N 5.167 124.675 119.800 -0.487 0.000 3.180 216 Q HA 0.369 4.709 4.340 0.000 0.000 0.317 216 Q C 0.502 176.168 176.000 -0.556 0.000 0.824 216 Q CA 0.313 55.907 55.803 -0.347 0.000 0.926 216 Q CB 0.785 29.416 28.738 -0.179 0.000 1.487 216 Q HN 0.847 nan 8.270 nan 0.000 0.389 217 G N -0.241 107.961 108.800 -0.997 0.000 2.662 217 G HA2 0.026 3.986 3.960 0.000 0.000 0.236 217 G HA3 0.026 3.986 3.960 0.000 0.000 0.236 217 G C 0.053 174.383 174.900 -0.949 0.000 1.212 217 G CA -0.426 44.215 45.100 -0.767 0.000 0.968 217 G HN 0.906 nan 8.290 nan 0.000 0.576 218 G N 0.000 108.598 108.800 -0.337 0.000 5.446 218 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 218 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925