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_J 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 Q 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 0.000 174.668 174.700 -0.054 0.000 1.109 6 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 6 T CB 0.000 68.771 68.868 -0.162 0.000 0.612 7 G N 2.287 111.226 108.800 0.232 0.000 3.295 7 G HA2 0.426 4.386 3.960 0.000 0.000 0.231 7 G HA3 0.426 4.386 3.960 0.000 0.000 0.231 7 G C -0.022 175.096 174.900 0.364 0.000 1.277 7 G CA 0.235 45.500 45.100 0.276 0.000 1.013 7 G HN 0.766 nan 8.290 nan 0.000 0.509 8 Y N -2.910 117.451 120.300 0.102 0.000 2.581 8 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 8 Y C -0.533 175.323 175.900 -0.073 0.000 1.108 8 Y CA -1.633 56.476 58.100 0.014 0.000 1.033 8 Y CB 0.870 39.292 38.460 -0.062 0.000 1.318 8 Y HN -0.010 nan 8.280 nan 0.000 0.459 9 T N 0.648 115.233 114.554 0.051 0.000 2.859 9 T HA 0.489 4.839 4.350 0.000 0.000 0.281 9 T C -0.934 173.749 174.700 -0.029 0.000 1.005 9 T CA -0.370 61.711 62.100 -0.031 0.000 1.025 9 T CB 1.315 70.133 68.868 -0.084 0.000 0.977 9 T HN 0.940 nan 8.240 nan 0.000 0.458 10 T N 4.463 118.998 114.554 -0.031 0.000 2.756 10 T HA 0.531 4.881 4.350 0.000 0.000 0.290 10 T C -0.260 174.362 174.700 -0.130 0.000 0.985 10 T CA -0.546 61.524 62.100 -0.051 0.000 0.955 10 T CB 0.070 68.953 68.868 0.025 0.000 0.930 10 T HN 0.610 nan 8.240 nan 0.000 0.451 11 V N 4.873 124.663 119.914 -0.206 0.000 2.732 11 V HA 0.288 4.408 4.120 0.000 0.000 0.297 11 V C 0.743 176.711 176.094 -0.209 0.000 1.060 11 V CA -0.729 61.406 62.300 -0.274 0.000 1.038 11 V CB 1.353 32.903 31.823 -0.455 0.000 1.003 11 V HN 0.795 nan 8.190 nan 0.000 0.481 12 D N 2.822 123.107 120.400 -0.191 0.000 2.479 12 D HA 0.274 4.914 4.640 0.000 0.000 0.218 12 D C 1.142 177.367 176.300 -0.125 0.000 1.131 12 D CA -0.232 53.693 54.000 -0.125 0.000 0.916 12 D CB 0.669 41.416 40.800 -0.089 0.000 1.022 12 D HN 0.457 nan 8.370 nan 0.000 0.515 13 I N 2.044 122.553 120.570 -0.102 0.000 2.191 13 I HA -0.428 3.742 4.170 0.000 0.000 0.248 13 I C 2.476 178.663 176.117 0.116 0.000 1.061 13 I CA 1.780 63.112 61.300 0.053 0.000 1.329 13 I CB -0.367 37.675 38.000 0.070 0.000 1.024 13 I HN 0.383 nan 8.210 nan 0.000 0.423 14 S N -0.414 115.312 115.700 0.044 0.000 2.442 14 S HA -0.233 4.237 4.470 0.000 0.000 0.236 14 S C 1.763 176.386 174.600 0.038 0.000 1.007 14 S CA 1.294 59.521 58.200 0.044 0.000 0.965 14 S CB -0.173 63.037 63.200 0.016 0.000 0.773 14 S HN 0.643 nan 8.310 nan 0.000 0.504 15 Q N -0.799 119.021 119.800 0.032 0.000 2.135 15 Q HA 0.203 4.543 4.340 0.000 0.000 0.222 15 Q C -1.126 174.867 176.000 -0.011 0.000 0.808 15 Q CA -0.646 55.150 55.803 -0.013 0.000 1.049 15 Q CB 0.416 29.129 28.738 -0.041 0.000 1.168 15 Q HN 0.657 nan 8.270 nan 0.000 0.483 16 W N 1.601 122.816 121.300 -0.141 0.000 2.368 16 W HA 0.036 4.696 4.660 -0.000 0.000 0.316 16 W C 0.763 177.220 176.519 -0.104 0.000 1.375 16 W CA 0.179 57.455 57.345 -0.114 0.000 1.261 16 W CB 0.342 29.755 29.460 -0.079 0.000 1.298 16 W HN 0.301 nan 8.180 nan 0.000 0.539 17 H N 4.271 123.479 119.070 0.230 0.000 2.466 17 H HA -0.143 4.413 4.556 0.000 0.000 0.297 17 H C 1.422 176.638 175.328 -0.186 0.000 1.113 17 H CA 1.642 57.712 56.048 0.037 0.000 1.273 17 H CB 0.222 30.013 29.762 0.048 0.000 1.371 17 H HN 0.358 nan 8.280 nan 0.000 0.528 18 R N 1.085 121.171 120.500 -0.689 0.000 2.356 18 R HA 0.001 4.341 4.340 0.000 0.000 0.234 18 R C 2.008 177.893 176.300 -0.691 0.000 0.929 18 R CA -0.046 55.466 56.100 -0.981 0.000 1.084 18 R CB 0.316 29.666 30.300 -1.584 0.000 1.105 18 R HN 0.241 nan 8.270 nan 0.000 0.515 19 K N 2.007 122.228 120.400 -0.298 0.000 2.001 19 K HA -0.198 4.122 4.320 0.000 0.000 0.214 19 K C 1.490 178.101 176.600 0.018 0.000 1.050 19 K CA 1.731 58.004 56.287 -0.023 0.000 0.934 19 K CB 0.095 32.637 32.500 0.071 0.000 0.718 19 K HN 0.110 nan 8.250 nan 0.000 0.443 20 E N -0.484 119.702 120.200 -0.024 0.000 2.023 20 E HA -0.234 4.116 4.350 0.000 0.000 0.196 20 E C 2.125 178.617 176.600 -0.181 0.000 1.003 20 E CA 1.963 58.289 56.400 -0.123 0.000 0.809 20 E CB -0.380 29.175 29.700 -0.241 0.000 0.755 20 E HN 0.533 nan 8.360 nan 0.000 0.449 21 H N 0.200 119.199 119.070 -0.119 0.000 2.265 21 H HA -0.200 4.356 4.556 0.000 0.000 0.293 21 H C 1.852 177.205 175.328 0.042 0.000 1.089 21 H CA 1.854 57.874 56.048 -0.047 0.000 1.244 21 H CB -0.805 29.032 29.762 0.124 0.000 1.355 21 H HN 0.190 nan 8.280 nan 0.000 0.485 22 F N 1.413 121.371 119.950 0.014 0.000 2.087 22 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 22 F C 2.348 178.186 175.800 0.063 0.000 1.100 22 F CA 2.034 60.050 58.000 0.027 0.000 1.226 22 F CB -0.100 38.843 39.000 -0.096 0.000 0.983 22 F HN 0.169 nan 8.300 nan 0.000 0.479 23 E N -0.264 119.924 120.200 -0.019 0.000 2.072 23 E HA -0.121 4.229 4.350 0.000 0.000 0.190 23 E C 2.304 178.794 176.600 -0.183 0.000 0.982 23 E CA 0.871 57.221 56.400 -0.083 0.000 0.803 23 E CB -0.336 29.375 29.700 0.018 0.000 0.755 23 E HN 0.503 nan 8.360 nan 0.000 0.453 24 A N 0.405 123.069 122.820 -0.259 0.000 1.858 24 A HA -0.159 4.161 4.320 0.000 0.000 0.216 24 A C 1.841 179.174 177.584 -0.419 0.000 1.190 24 A CA 1.216 53.012 52.037 -0.402 0.000 0.617 24 A CB -0.854 17.765 19.000 -0.635 0.000 0.827 24 A HN 0.275 nan 8.150 nan 0.000 0.443 25 F N -0.154 119.727 119.950 -0.115 0.000 2.604 25 F HA -0.072 4.455 4.527 0.000 0.000 0.298 25 F C 2.463 178.256 175.800 -0.012 0.000 1.131 25 F CA 0.677 58.657 58.000 -0.035 0.000 1.457 25 F CB 0.027 39.050 39.000 0.039 0.000 1.095 25 F HN 0.197 nan 8.300 nan 0.000 0.574 26 Q N 0.095 119.829 119.800 -0.110 0.000 2.436 26 Q HA -0.057 4.283 4.340 0.000 0.000 0.209 26 Q C 1.821 177.806 176.000 -0.024 0.000 0.965 26 Q CA 1.268 56.995 55.803 -0.127 0.000 0.910 26 Q CB 0.004 28.504 28.738 -0.396 0.000 0.980 26 Q HN 0.541 nan 8.270 nan 0.000 0.491 27 S N -1.344 114.333 115.700 -0.038 0.000 3.420 27 S HA 0.015 4.485 4.470 0.000 0.000 0.173 27 S C 1.624 176.212 174.600 -0.020 0.000 0.800 27 S CA 0.420 58.603 58.200 -0.030 0.000 0.963 27 S CB -0.475 62.694 63.200 -0.052 0.000 1.236 27 S HN 0.005 nan 8.310 nan 0.000 0.827 28 V N 0.898 120.779 119.914 -0.056 0.000 3.129 28 V HA 0.549 4.669 4.120 0.000 0.000 0.259 28 V C 2.098 178.168 176.094 -0.040 0.000 1.116 28 V CA 0.980 63.252 62.300 -0.048 0.000 1.127 28 V CB -0.838 30.942 31.823 -0.072 0.000 0.742 28 V HN 0.775 nan 8.190 nan 0.000 0.474 29 A N -1.361 121.423 122.820 -0.059 0.000 2.508 29 A HA 0.253 4.573 4.320 0.000 0.000 0.257 29 A C 0.986 178.667 177.584 0.161 0.000 1.226 29 A CA -0.302 51.728 52.037 -0.012 0.000 0.947 29 A CB -0.155 18.735 19.000 -0.183 0.000 1.079 29 A HN 0.466 nan 8.150 nan 0.000 0.531 30 Q N 0.876 120.763 119.800 0.145 0.000 2.549 30 Q HA 0.112 4.452 4.340 0.000 0.000 0.347 30 Q C -0.235 175.852 176.000 0.145 0.000 1.081 30 Q CA 1.033 56.959 55.803 0.205 0.000 1.093 30 Q CB -0.001 28.832 28.738 0.158 0.000 1.067 30 Q HN 0.820 nan 8.270 nan 0.000 0.398 31 C N 0.833 120.193 119.300 0.101 0.000 3.311 31 C HA 0.837 5.297 4.460 0.000 0.000 0.325 31 C C -0.099 174.801 174.990 -0.150 0.000 1.352 31 C CA -0.599 58.438 59.018 0.033 0.000 1.308 31 C CB 1.368 29.208 27.740 0.166 0.000 1.619 31 C HN 0.880 nan 8.230 nan 0.000 0.469 32 T N -0.526 113.978 114.554 -0.082 0.000 2.949 32 T HA 0.901 5.251 4.350 0.000 0.000 0.287 32 T C -0.898 173.820 174.700 0.031 0.000 1.034 32 T CA -0.246 61.782 62.100 -0.121 0.000 1.018 32 T CB 1.653 70.489 68.868 -0.054 0.000 1.135 32 T HN 1.964 nan 8.240 nan 0.000 0.532 33 Y N -0.643 119.651 120.300 -0.010 0.000 2.625 33 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 33 Y C -1.279 174.633 175.900 0.021 0.000 1.123 33 Y CA -1.375 56.726 58.100 0.003 0.000 1.046 33 Y CB 1.029 39.479 38.460 -0.016 0.000 1.299 33 Y HN 0.782 nan 8.280 nan 0.000 0.464 34 N N 1.081 119.932 118.700 0.252 0.000 2.371 34 N HA 0.439 5.179 4.740 0.000 0.000 0.291 34 N C -1.948 173.684 175.510 0.202 0.000 1.053 34 N CA -0.750 52.404 53.050 0.173 0.000 0.870 34 N CB 2.182 40.749 38.487 0.133 0.000 1.503 34 N HN 0.638 nan 8.380 nan 0.000 0.485 35 Q N 0.960 120.876 119.800 0.193 0.000 2.315 35 Q HA 0.450 4.790 4.340 0.000 0.000 0.273 35 Q C -1.521 174.597 176.000 0.198 0.000 1.053 35 Q CA -0.686 55.226 55.803 0.181 0.000 0.817 35 Q CB 2.314 31.161 28.738 0.182 0.000 1.326 35 Q HN 0.427 nan 8.270 nan 0.000 0.423 36 T N 1.667 116.343 114.554 0.203 0.000 2.772 36 T HA 0.433 4.783 4.350 0.000 0.000 0.288 36 T C -0.969 173.856 174.700 0.208 0.000 0.994 36 T CA -0.408 61.847 62.100 0.259 0.000 0.951 36 T CB 1.233 70.298 68.868 0.329 0.000 0.933 36 T HN 0.320 nan 8.240 nan 0.000 0.447 37 V N 3.663 123.697 119.914 0.200 0.000 2.630 37 V HA 0.420 4.540 4.120 0.000 0.000 0.305 37 V C -0.777 175.398 176.094 0.135 0.000 1.046 37 V CA -0.809 61.578 62.300 0.145 0.000 0.934 37 V CB 1.929 33.821 31.823 0.115 0.000 1.003 37 V HN 0.720 nan 8.190 nan 0.000 0.451 38 Q N 5.487 125.351 119.800 0.108 0.000 2.490 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.226 38 Q C -0.371 175.655 176.000 0.043 0.000 1.132 38 Q CA -0.073 55.783 55.803 0.088 0.000 0.928 38 Q CB 1.017 29.830 28.738 0.124 0.000 1.299 38 Q HN 0.635 nan 8.270 nan 0.000 0.528 39 L N 2.373 123.612 121.223 0.027 0.000 2.453 39 L HA 0.056 4.396 4.340 0.000 0.000 0.272 39 L C 0.385 177.248 176.870 -0.013 0.000 1.182 39 L CA 0.174 55.026 54.840 0.018 0.000 0.858 39 L CB 0.686 42.765 42.059 0.033 0.000 1.120 39 L HN 0.441 nan 8.230 nan 0.000 0.474 40 D N 5.717 126.116 120.400 -0.002 0.000 2.374 40 D HA 0.095 4.735 4.640 0.000 0.000 0.240 40 D C 0.745 177.053 176.300 0.014 0.000 1.229 40 D CA -0.231 53.765 54.000 -0.007 0.000 0.895 40 D CB 0.546 41.350 40.800 0.006 0.000 1.046 40 D HN 0.514 nan 8.370 nan 0.000 0.498 41 I N 1.007 121.584 120.570 0.012 0.000 3.884 41 I HA 0.129 4.299 4.170 0.000 0.000 0.330 41 I C 1.562 177.727 176.117 0.080 0.000 1.451 41 I CA -0.514 60.842 61.300 0.093 0.000 1.165 41 I CB 0.349 38.437 38.000 0.147 0.000 1.097 41 I HN 0.081 nan 8.210 nan 0.000 0.404 42 T N 1.649 116.224 114.554 0.036 0.000 2.622 42 T HA -0.202 4.148 4.350 0.000 0.000 0.266 42 T C 1.949 176.676 174.700 0.044 0.000 1.047 42 T CA 2.423 64.536 62.100 0.022 0.000 1.159 42 T CB -0.078 68.798 68.868 0.012 0.000 0.863 42 T HN 0.657 nan 8.240 nan 0.000 0.422 43 A N -0.094 122.773 122.820 0.078 0.000 2.014 43 A HA 0.119 4.439 4.320 0.000 0.000 0.218 43 A C 2.002 179.660 177.584 0.124 0.000 1.163 43 A CA 1.281 53.372 52.037 0.091 0.000 0.652 43 A CB -0.823 18.236 19.000 0.100 0.000 0.808 43 A HN 0.651 nan 8.150 nan 0.000 0.449 44 F N 0.169 120.120 119.950 0.003 0.000 2.163 44 F HA -0.023 4.504 4.527 0.000 0.000 0.297 44 F C 1.773 177.545 175.800 -0.046 0.000 1.094 44 F CA 1.233 59.214 58.000 -0.031 0.000 1.290 44 F CB -0.250 38.672 39.000 -0.129 0.000 1.017 44 F HN 0.148 nan 8.300 nan 0.000 0.483 45 L N 0.495 121.581 121.223 -0.229 0.000 2.056 45 L HA -0.194 4.146 4.340 0.000 0.000 0.207 45 L C 2.382 179.157 176.870 -0.159 0.000 1.078 45 L CA 1.527 56.203 54.840 -0.273 0.000 0.749 45 L CB -0.544 41.399 42.059 -0.193 0.000 0.901 45 L HN 0.157 nan 8.230 nan 0.000 0.433 46 K N -0.973 119.387 120.400 -0.066 0.000 2.147 46 K HA -0.142 4.178 4.320 0.000 0.000 0.205 46 K C 1.857 178.453 176.600 -0.005 0.000 1.049 46 K CA 1.731 58.007 56.287 -0.019 0.000 0.936 46 K CB -0.119 32.386 32.500 0.009 0.000 0.722 46 K HN 0.389 nan 8.250 nan 0.000 0.446 47 T N 1.061 115.618 114.554 0.006 0.000 2.732 47 T HA -0.074 4.276 4.350 0.000 0.000 0.261 47 T C 2.100 176.847 174.700 0.078 0.000 1.040 47 T CA 0.963 63.115 62.100 0.086 0.000 1.145 47 T CB -0.183 68.835 68.868 0.250 0.000 0.866 47 T HN -0.081 nan 8.240 nan 0.000 0.427 48 V N 1.809 121.649 119.914 -0.125 0.000 2.332 48 V HA -0.189 3.931 4.120 0.000 0.000 0.248 48 V C 2.621 178.730 176.094 0.025 0.000 1.055 48 V CA 1.530 63.781 62.300 -0.082 0.000 1.038 48 V CB -0.475 31.051 31.823 -0.496 0.000 0.651 48 V HN 0.402 nan 8.190 nan 0.000 0.450 49 K N 0.719 121.105 120.400 -0.024 0.000 2.025 49 K HA -0.202 4.118 4.320 0.000 0.000 0.207 49 K C 2.235 178.839 176.600 0.006 0.000 1.049 49 K CA 1.825 58.115 56.287 0.006 0.000 0.933 49 K CB -0.287 32.212 32.500 -0.001 0.000 0.714 49 K HN 0.659 nan 8.250 nan 0.000 0.438 50 K N 0.512 120.912 120.400 0.001 0.000 2.211 50 K HA -0.031 4.289 4.320 0.000 0.000 0.203 50 K C 1.030 177.609 176.600 -0.034 0.000 1.050 50 K CA 0.899 57.181 56.287 -0.009 0.000 0.945 50 K CB 0.031 32.530 32.500 -0.001 0.000 0.732 50 K HN -0.014 nan 8.250 nan 0.000 0.451 51 N N 1.030 119.694 118.700 -0.059 0.000 2.448 51 N HA 0.144 4.884 4.740 0.000 0.000 0.274 51 N C -0.844 174.576 175.510 -0.150 0.000 1.239 51 N CA -0.474 52.470 53.050 -0.177 0.000 0.982 51 N CB 0.879 39.138 38.487 -0.379 0.000 1.199 51 N HN 0.090 nan 8.380 nan 0.000 0.576 52 K N 1.582 121.863 120.400 -0.199 0.000 2.484 52 K HA 0.289 4.609 4.320 0.000 0.000 0.226 52 K C -1.003 175.616 176.600 0.032 0.000 1.031 52 K CA -0.486 55.776 56.287 -0.040 0.000 1.026 52 K CB 0.566 33.057 32.500 -0.015 0.000 1.412 52 K HN 0.393 nan 8.250 nan 0.000 0.492 53 H N 1.391 120.533 119.070 0.121 0.000 2.495 53 H HA 0.260 4.816 4.556 0.000 0.000 0.348 53 H C -0.467 174.959 175.328 0.163 0.000 1.113 53 H CA -0.864 55.294 56.048 0.184 0.000 1.195 53 H CB 1.570 31.476 29.762 0.240 0.000 1.521 53 H HN 0.202 nan 8.280 nan 0.000 0.509 54 K N 3.329 123.934 120.400 0.341 0.000 2.402 54 K HA -0.036 4.284 4.320 0.000 0.000 0.285 54 K C 0.953 177.695 176.600 0.236 0.000 1.054 54 K CA -0.049 56.407 56.287 0.281 0.000 1.001 54 K CB 0.471 33.151 32.500 0.301 0.000 0.946 54 K HN 0.412 nan 8.250 nan 0.000 0.473 55 F N 3.519 123.526 119.950 0.095 0.000 2.039 55 F HA -0.417 4.110 4.527 -0.000 0.000 0.296 55 F C 1.959 177.862 175.800 0.173 0.000 1.119 55 F CA 1.928 59.960 58.000 0.054 0.000 1.211 55 F CB -0.314 38.703 39.000 0.028 0.000 0.956 55 F HN 0.671 nan 8.300 nan 0.000 0.496 56 Y N 1.698 122.141 120.300 0.238 0.000 2.030 56 Y HA -0.184 4.366 4.550 0.000 0.000 0.274 56 Y C -0.456 175.409 175.900 -0.058 0.000 1.153 56 Y CA 1.772 59.959 58.100 0.145 0.000 1.115 56 Y CB -2.233 36.313 38.460 0.145 0.000 0.969 56 Y HN 0.095 nan 8.280 nan 0.000 0.488 57 P HA -0.076 nan 4.420 nan 0.000 0.218 57 P C 1.430 178.710 177.300 -0.034 0.000 1.152 57 P CA 2.085 64.924 63.100 -0.434 0.000 0.826 57 P CB -0.235 30.976 31.700 -0.816 0.000 0.790 58 A N 0.302 123.088 122.820 -0.057 0.000 1.881 58 A HA -0.247 4.073 4.320 0.000 0.000 0.219 58 A C 2.205 179.539 177.584 -0.418 0.000 1.215 58 A CA 2.039 53.825 52.037 -0.418 0.000 0.648 58 A CB -2.012 16.595 19.000 -0.655 0.000 0.832 58 A HN 0.155 nan 8.150 nan 0.000 0.455 59 F N 0.064 119.748 119.950 -0.442 0.000 2.146 59 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 59 F C 2.030 177.612 175.800 -0.364 0.000 1.096 59 F CA 1.414 59.108 58.000 -0.510 0.000 1.275 59 F CB -0.287 38.468 39.000 -0.408 0.000 1.008 59 F HN 0.178 nan 8.300 nan 0.000 0.480 60 I N -0.470 119.997 120.570 -0.173 0.000 2.185 60 I HA -0.422 3.748 4.170 0.000 0.000 0.246 60 I C 2.649 178.599 176.117 -0.279 0.000 1.088 60 I CA 2.020 63.185 61.300 -0.225 0.000 1.347 60 I CB -0.662 37.156 38.000 -0.302 0.000 1.041 60 I HN 0.292 nan 8.210 nan 0.000 0.415 61 H N 0.802 119.627 119.070 -0.409 0.000 2.436 61 H HA -0.044 4.512 4.556 0.000 0.000 0.294 61 H C 2.336 177.480 175.328 -0.306 0.000 1.048 61 H CA 1.196 56.977 56.048 -0.446 0.000 1.353 61 H CB 0.301 29.903 29.762 -0.267 0.000 1.414 61 H HN 0.285 nan 8.280 nan 0.000 0.536 62 I N 0.831 121.133 120.570 -0.445 0.000 2.142 62 I HA -0.301 3.869 4.170 0.000 0.000 0.240 62 I C 2.652 178.480 176.117 -0.482 0.000 1.078 62 I CA 0.730 61.752 61.300 -0.462 0.000 1.343 62 I CB -0.496 37.073 38.000 -0.720 0.000 1.046 62 I HN 0.252 nan 8.210 nan 0.000 0.405 63 L N 0.936 121.751 121.223 -0.680 0.000 1.991 63 L HA -0.320 4.020 4.340 0.000 0.000 0.221 63 L C 2.891 179.490 176.870 -0.452 0.000 1.079 63 L CA 2.173 56.609 54.840 -0.673 0.000 0.778 63 L CB -0.915 40.756 42.059 -0.647 0.000 0.893 63 L HN 0.317 nan 8.230 nan 0.000 0.437 64 A N 0.576 123.293 122.820 -0.171 0.000 1.930 64 A HA -0.210 4.110 4.320 0.000 0.000 0.217 64 A C 2.266 179.691 177.584 -0.265 0.000 1.175 64 A CA 1.667 53.660 52.037 -0.074 0.000 0.627 64 A CB -0.525 18.583 19.000 0.181 0.000 0.815 64 A HN 0.589 nan 8.150 nan 0.000 0.443 65 R N -0.076 120.305 120.500 -0.198 0.000 2.115 65 R HA 0.051 4.391 4.340 0.000 0.000 0.230 65 R C 1.705 177.931 176.300 -0.123 0.000 1.111 65 R CA 1.528 57.568 56.100 -0.101 0.000 0.976 65 R CB -0.804 29.451 30.300 -0.074 0.000 0.870 65 R HN 0.407 nan 8.270 nan 0.000 0.445 66 L N 0.059 121.162 121.223 -0.201 0.000 2.083 66 L HA -0.115 4.225 4.340 0.000 0.000 0.209 66 L C 2.441 179.128 176.870 -0.306 0.000 1.083 66 L CA 0.950 55.622 54.840 -0.279 0.000 0.752 66 L CB -0.412 41.401 42.059 -0.411 0.000 0.899 66 L HN 0.201 nan 8.230 nan 0.000 0.433 67 M N -0.280 119.033 119.600 -0.479 0.000 2.132 67 M HA -0.128 4.352 4.480 0.000 0.000 0.263 67 M C 1.873 177.993 176.300 -0.299 0.000 1.065 67 M CA 1.485 56.479 55.300 -0.510 0.000 1.122 67 M CB -1.102 30.918 32.600 -0.967 0.000 1.365 67 M HN 0.233 nan 8.290 nan 0.000 0.411 68 N N -0.098 118.369 118.700 -0.388 0.000 2.521 68 N HA 0.055 4.795 4.740 0.000 0.000 0.188 68 N C 1.053 176.435 175.510 -0.213 0.000 1.146 68 N CA 0.832 53.675 53.050 -0.344 0.000 0.893 68 N CB 0.145 38.255 38.487 -0.630 0.000 0.975 68 N HN 0.298 nan 8.380 nan 0.000 0.451 69 A N -0.125 122.562 122.820 -0.222 0.000 2.348 69 A HA 0.081 4.401 4.320 0.000 0.000 0.224 69 A C -0.005 177.324 177.584 -0.425 0.000 1.227 69 A CA 0.202 52.051 52.037 -0.314 0.000 0.885 69 A CB 0.201 18.952 19.000 -0.415 0.000 0.933 69 A HN 0.169 nan 8.150 nan 0.000 0.506 70 H N -0.670 118.406 119.070 0.009 0.000 3.092 70 H HA 0.233 4.789 4.556 -0.000 0.000 0.308 70 H C -2.439 172.928 175.328 0.065 0.000 1.047 70 H CA -1.588 54.513 56.048 0.089 0.000 1.466 70 H CB 1.601 31.517 29.762 0.257 0.000 1.597 70 H HN 0.090 nan 8.280 nan 0.000 0.512 71 P HA -0.128 nan 4.420 nan 0.000 0.225 71 P C 1.556 178.780 177.300 -0.126 0.000 1.156 71 P CA 0.700 63.780 63.100 -0.034 0.000 0.787 71 P CB 0.437 32.086 31.700 -0.084 0.000 0.802 72 E N 0.074 120.155 120.200 -0.197 0.000 2.301 72 E HA -0.220 4.130 4.350 0.000 0.000 0.202 72 E C 0.863 177.120 176.600 -0.572 0.000 1.017 72 E CA 1.344 57.481 56.400 -0.438 0.000 0.831 72 E CB -1.324 28.002 29.700 -0.624 0.000 0.742 72 E HN 0.337 nan 8.360 nan 0.000 0.491 73 F N 0.285 120.173 119.950 -0.103 0.000 2.727 73 F HA 0.299 4.827 4.527 0.000 0.000 0.302 73 F C 1.931 177.695 175.800 -0.061 0.000 1.097 73 F CA -0.189 57.745 58.000 -0.110 0.000 1.330 73 F CB 0.445 39.359 39.000 -0.143 0.000 1.084 73 F HN -0.160 nan 8.300 nan 0.000 0.578 74 R N -0.221 120.311 120.500 0.053 0.000 2.543 74 R HA 0.308 4.648 4.340 0.000 0.000 0.323 74 R C 0.147 176.429 176.300 -0.030 0.000 1.002 74 R CA -0.071 56.096 56.100 0.111 0.000 1.106 74 R CB 0.348 30.696 30.300 0.080 0.000 1.280 74 R HN 0.232 nan 8.270 nan 0.000 0.549 75 M N 0.800 120.342 119.600 -0.097 0.000 2.255 75 M HA 0.435 4.915 4.480 0.000 0.000 0.336 75 M C 0.066 176.383 176.300 0.028 0.000 1.135 75 M CA -0.131 55.056 55.300 -0.188 0.000 1.145 75 M CB 1.512 33.949 32.600 -0.271 0.000 1.473 75 M HN 0.006 nan 8.290 nan 0.000 0.462 76 A N 2.939 125.701 122.820 -0.097 0.000 2.527 76 A HA 0.816 5.136 4.320 0.000 0.000 0.293 76 A C -1.000 176.644 177.584 0.100 0.000 1.117 76 A CA -0.894 51.203 52.037 0.099 0.000 0.723 76 A CB 1.821 20.788 19.000 -0.056 0.000 1.313 76 A HN 0.802 nan 8.150 nan 0.000 0.411 77 M N 1.671 121.300 119.600 0.049 0.000 2.080 77 M HA 0.337 4.817 4.480 0.000 0.000 0.350 77 M C -0.412 175.853 176.300 -0.058 0.000 1.173 77 M CA -0.028 55.269 55.300 -0.005 0.000 1.052 77 M CB 0.640 33.231 32.600 -0.016 0.000 1.577 77 M HN 0.707 nan 8.290 nan 0.000 0.455 78 K N 4.010 124.346 120.400 -0.106 0.000 2.604 78 K HA 0.247 4.567 4.320 0.000 0.000 0.247 78 K C -0.862 175.689 176.600 -0.082 0.000 0.956 78 K CA -0.202 56.008 56.287 -0.129 0.000 0.896 78 K CB 0.844 33.158 32.500 -0.310 0.000 1.131 78 K HN 0.621 nan 8.250 nan 0.000 0.440 79 D N 4.041 124.421 120.400 -0.033 0.000 2.699 79 D HA -0.191 4.449 4.640 0.000 0.000 0.239 79 D C 0.669 176.971 176.300 0.003 0.000 1.136 79 D CA 1.866 55.861 54.000 -0.008 0.000 0.668 79 D CB -1.241 39.558 40.800 -0.002 0.000 1.060 79 D HN 1.128 nan 8.370 nan 0.000 0.429 80 G N -0.381 108.426 108.800 0.012 0.000 2.179 80 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 80 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 80 G C -0.011 174.914 174.900 0.041 0.000 0.977 80 G CA 0.517 45.637 45.100 0.034 0.000 0.641 80 G HN 0.501 nan 8.290 nan 0.000 0.533 81 E N -0.179 120.028 120.200 0.012 0.000 2.176 81 E HA 0.518 4.868 4.350 0.000 0.000 0.267 81 E C -0.426 176.151 176.600 -0.038 0.000 0.893 81 E CA -1.099 55.296 56.400 -0.009 0.000 0.761 81 E CB 2.301 31.986 29.700 -0.025 0.000 1.133 81 E HN 0.157 nan 8.360 nan 0.000 0.409 82 L N 3.656 124.854 121.223 -0.043 0.000 2.499 82 L HA 0.112 4.452 4.340 0.000 0.000 0.273 82 L C -0.748 175.989 176.870 -0.222 0.000 1.195 82 L CA 0.492 55.264 54.840 -0.113 0.000 0.882 82 L CB 0.691 42.598 42.059 -0.253 0.000 1.133 82 L HN 0.337 nan 8.230 nan 0.000 0.483 83 V N 6.100 125.838 119.914 -0.293 0.000 3.102 83 V HA 0.570 4.690 4.120 0.000 0.000 0.312 83 V C -0.637 175.144 176.094 -0.520 0.000 1.135 83 V CA -0.708 61.348 62.300 -0.408 0.000 1.022 83 V CB 2.535 34.012 31.823 -0.576 0.000 1.056 83 V HN 0.618 nan 8.190 nan 0.000 0.436 84 I N 2.351 122.648 120.570 -0.456 0.000 2.468 84 I HA 0.323 4.493 4.170 0.000 0.000 0.285 84 I C -1.037 174.906 176.117 -0.290 0.000 1.039 84 I CA -0.279 60.768 61.300 -0.421 0.000 1.074 84 I CB 1.641 39.483 38.000 -0.263 0.000 1.228 84 I HN 0.612 nan 8.210 nan 0.000 0.436 85 W N 5.326 126.619 121.300 -0.011 0.000 2.223 85 W HA 0.057 4.717 4.660 0.000 0.000 0.334 85 W C 1.190 177.691 176.519 -0.030 0.000 1.334 85 W CA -0.468 56.879 57.345 0.003 0.000 1.246 85 W CB 0.262 29.692 29.460 -0.051 0.000 1.184 85 W HN 0.535 nan 8.180 nan 0.000 0.563 86 D N 1.034 121.577 120.400 0.237 0.000 2.149 86 D HA -0.159 4.481 4.640 0.000 0.000 0.194 86 D C 0.558 176.883 176.300 0.041 0.000 1.001 86 D CA 1.469 55.526 54.000 0.095 0.000 0.849 86 D CB 0.045 40.894 40.800 0.081 0.000 0.939 86 D HN 0.113 nan 8.370 nan 0.000 0.449 87 S N -1.589 114.136 115.700 0.042 0.000 2.549 87 S HA 0.575 5.045 4.470 0.000 0.000 0.280 87 S C -1.080 173.400 174.600 -0.199 0.000 1.109 87 S CA -0.911 57.206 58.200 -0.139 0.000 0.905 87 S CB 1.810 64.880 63.200 -0.217 0.000 1.081 87 S HN -0.006 nan 8.310 nan 0.000 0.477 88 V N 1.580 121.311 119.914 -0.305 0.000 2.715 88 V HA 0.690 4.810 4.120 0.000 0.000 0.310 88 V C -1.115 174.821 176.094 -0.262 0.000 1.054 88 V CA -0.716 61.413 62.300 -0.285 0.000 0.928 88 V CB 1.665 33.475 31.823 -0.023 0.000 1.007 88 V HN 0.898 nan 8.190 nan 0.000 0.437 89 H N 3.967 123.059 119.070 0.037 0.000 2.504 89 H HA 0.484 5.040 4.556 -0.000 0.000 0.322 89 H C -2.636 172.727 175.328 0.059 0.000 1.055 89 H CA -2.012 54.108 56.048 0.121 0.000 1.231 89 H CB 2.236 32.000 29.762 0.003 0.000 1.417 89 H HN 0.556 nan 8.280 nan 0.000 0.472 90 P HA 0.007 nan 4.420 nan 0.000 0.276 90 P C -0.110 177.219 177.300 0.048 0.000 1.243 90 P CA -0.139 62.787 63.100 -0.290 0.000 0.768 90 P CB 0.506 32.193 31.700 -0.021 0.000 0.856 91 C N 7.120 126.347 119.300 -0.121 0.000 2.281 91 C HA 0.741 5.201 4.460 0.000 0.000 0.323 91 C C -0.679 174.409 174.990 0.163 0.000 1.270 91 C CA -0.345 58.692 59.018 0.032 0.000 1.559 91 C CB -1.372 26.424 27.740 0.094 0.000 2.239 91 C HN 0.658 nan 8.230 nan 0.000 0.488 92 Y N 2.371 122.822 120.300 0.253 0.000 2.669 92 Y HA 0.815 5.365 4.550 0.000 0.000 0.335 92 Y C 0.011 176.128 175.900 0.362 0.000 1.116 92 Y CA -1.011 57.257 58.100 0.280 0.000 1.081 92 Y CB 0.478 38.999 38.460 0.101 0.000 1.297 92 Y HN 0.551 nan 8.280 nan 0.000 0.484 93 T N -0.331 114.662 114.554 0.733 0.000 2.875 93 T HA 0.672 5.022 4.350 0.000 0.000 0.284 93 T C -0.969 174.135 174.700 0.674 0.000 0.995 93 T CA -0.738 61.718 62.100 0.593 0.000 1.060 93 T CB 1.612 70.764 68.868 0.473 0.000 0.967 93 T HN 0.770 nan 8.240 nan 0.000 0.476 94 V N 2.638 122.825 119.914 0.456 0.000 2.823 94 V HA 0.663 4.783 4.120 0.000 0.000 0.312 94 V C -1.415 174.803 176.094 0.208 0.000 1.072 94 V CA -1.229 61.301 62.300 0.382 0.000 0.937 94 V CB 2.038 34.084 31.823 0.371 0.000 1.013 94 V HN 0.922 nan 8.190 nan 0.000 0.430 95 F N 4.540 124.550 119.950 0.099 0.000 2.408 95 F HA 0.551 5.078 4.527 -0.000 0.000 0.344 95 F C 0.352 176.214 175.800 0.102 0.000 1.112 95 F CA -0.409 57.637 58.000 0.076 0.000 1.096 95 F CB 0.920 40.008 39.000 0.146 0.000 1.129 95 F HN 0.536 nan 8.300 nan 0.000 0.486 96 H N 4.984 123.788 119.070 -0.443 0.000 2.726 96 H HA 0.102 4.658 4.556 -0.000 0.000 0.244 96 H C 1.234 176.471 175.328 -0.151 0.000 1.669 96 H CA -0.141 55.779 56.048 -0.212 0.000 1.293 96 H CB 0.245 29.881 29.762 -0.210 0.000 1.640 96 H HN 0.784 nan 8.280 nan 0.000 0.553 97 E N 1.719 122.060 120.200 0.235 0.000 2.169 97 E HA -0.293 4.057 4.350 0.000 0.000 0.202 97 E C 1.037 177.755 176.600 0.197 0.000 1.016 97 E CA 1.614 58.211 56.400 0.327 0.000 0.817 97 E CB 0.398 30.271 29.700 0.289 0.000 0.736 97 E HN 0.382 nan 8.360 nan 0.000 0.462 98 Q N -1.183 118.692 119.800 0.125 0.000 2.311 98 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 98 Q C 1.623 177.660 176.000 0.060 0.000 0.954 98 Q CA 1.675 57.526 55.803 0.080 0.000 0.885 98 Q CB 0.493 29.259 28.738 0.047 0.000 0.963 98 Q HN 0.456 nan 8.270 nan 0.000 0.471 99 T N -4.744 109.842 114.554 0.053 0.000 3.058 99 T HA 0.222 4.572 4.350 0.000 0.000 0.278 99 T C -0.222 174.500 174.700 0.036 0.000 0.974 99 T CA -0.187 61.931 62.100 0.030 0.000 0.893 99 T CB 0.159 69.028 68.868 0.002 0.000 1.138 99 T HN 0.217 nan 8.240 nan 0.000 0.529 100 E N 1.821 122.061 120.200 0.067 0.000 2.297 100 E HA -0.178 4.172 4.350 0.000 0.000 0.228 100 E C -0.008 176.615 176.600 0.038 0.000 1.213 100 E CA 0.760 57.249 56.400 0.148 0.000 0.712 100 E CB -2.088 27.726 29.700 0.190 0.000 1.202 100 E HN 0.890 nan 8.360 nan 0.000 0.376 101 T N -2.050 112.380 114.554 -0.206 0.000 2.864 101 T HA 0.799 5.149 4.350 0.000 0.000 0.289 101 T C -0.496 173.847 174.700 -0.595 0.000 1.082 101 T CA -0.938 61.035 62.100 -0.211 0.000 1.009 101 T CB 1.852 70.658 68.868 -0.103 0.000 1.234 101 T HN 0.338 nan 8.240 nan 0.000 0.526 102 F N -1.056 118.594 119.950 -0.500 0.000 2.613 102 F HA 0.869 5.396 4.527 -0.000 0.000 0.310 102 F C -1.002 174.588 175.800 -0.350 0.000 1.085 102 F CA -0.974 56.672 58.000 -0.589 0.000 0.945 102 F CB 1.608 40.566 39.000 -0.069 0.000 1.298 102 F HN 0.647 nan 8.300 nan 0.000 0.455 103 S N 0.647 116.116 115.700 -0.385 0.000 2.566 103 S HA 0.603 5.073 4.470 0.000 0.000 0.298 103 S C -1.015 173.601 174.600 0.027 0.000 1.083 103 S CA -0.902 57.175 58.200 -0.205 0.000 0.978 103 S CB 1.758 64.920 63.200 -0.064 0.000 1.073 103 S HN 0.654 nan 8.310 nan 0.000 0.491 104 S N 2.636 118.213 115.700 -0.205 0.000 2.415 104 S HA 0.416 4.886 4.470 0.000 0.000 0.313 104 S C -0.175 174.297 174.600 -0.213 0.000 1.067 104 S CA -0.700 57.362 58.200 -0.230 0.000 1.099 104 S CB -0.633 62.180 63.200 -0.645 0.000 0.991 104 S HN 0.557 nan 8.310 nan 0.000 0.491 105 L N 1.372 122.459 121.223 -0.226 0.000 2.331 105 L HA 0.809 5.149 4.340 0.000 0.000 0.275 105 L C -0.305 176.283 176.870 -0.469 0.000 1.022 105 L CA -1.096 53.543 54.840 -0.335 0.000 0.812 105 L CB 0.946 42.779 42.059 -0.376 0.000 1.257 105 L HN 0.664 nan 8.230 nan 0.000 0.435 106 W N 1.912 123.070 121.300 -0.237 0.000 2.351 106 W HA 0.620 5.280 4.660 0.000 0.000 0.311 106 W C -1.135 175.376 176.519 -0.013 0.000 1.168 106 W CA -0.767 56.492 57.345 -0.142 0.000 1.200 106 W CB 0.811 30.237 29.460 -0.057 0.000 1.221 106 W HN 0.546 nan 8.180 nan 0.000 0.519 107 S N 2.334 118.322 115.700 0.480 0.000 2.525 107 S HA 0.152 4.622 4.470 0.000 0.000 0.290 107 S C -0.444 174.571 174.600 0.691 0.000 1.152 107 S CA -0.540 57.976 58.200 0.526 0.000 1.072 107 S CB 1.396 64.974 63.200 0.631 0.000 1.027 107 S HN 0.500 nan 8.310 nan 0.000 0.500 108 E N 1.821 122.362 120.200 0.568 0.000 2.366 108 E HA 0.055 4.405 4.350 0.000 0.000 0.266 108 E C -0.978 176.085 176.600 0.770 0.000 1.015 108 E CA -0.088 56.642 56.400 0.550 0.000 0.906 108 E CB 0.341 30.250 29.700 0.349 0.000 0.979 108 E HN 0.534 nan 8.360 nan 0.000 0.443 109 Y N 5.033 125.814 120.300 0.801 0.000 2.620 109 Y HA 0.001 4.551 4.550 0.000 0.000 0.330 109 Y C -0.530 175.665 175.900 0.492 0.000 1.186 109 Y CA 0.536 58.974 58.100 0.562 0.000 1.467 109 Y CB 0.299 38.906 38.460 0.245 0.000 1.262 109 Y HN 0.507 nan 8.280 nan 0.000 0.550 110 H N 5.725 124.649 119.070 -0.244 0.000 2.768 110 H HA 0.142 4.698 4.556 0.000 0.000 0.371 110 H C 0.105 175.031 175.328 -0.669 0.000 1.151 110 H CA -0.341 55.553 56.048 -0.256 0.000 1.165 110 H CB 1.790 31.612 29.762 0.100 0.000 1.722 110 H HN 0.871 nan 8.280 nan 0.000 0.543 111 D N 1.552 121.684 120.400 -0.447 0.000 2.323 111 D HA -0.132 4.508 4.640 0.000 0.000 0.209 111 D C 0.101 176.567 176.300 0.276 0.000 0.973 111 D CA 0.206 54.137 54.000 -0.115 0.000 0.874 111 D CB 0.255 41.068 40.800 0.021 0.000 0.930 111 D HN 0.336 nan 8.370 nan 0.000 0.521 112 D N -0.019 120.634 120.400 0.423 0.000 2.316 112 D HA -0.028 4.612 4.640 0.000 0.000 0.245 112 D C 0.726 177.085 176.300 0.099 0.000 1.171 112 D CA -0.632 53.507 54.000 0.232 0.000 0.856 112 D CB 0.457 41.347 40.800 0.151 0.000 1.090 112 D HN -0.105 nan 8.370 nan 0.000 0.476 113 F N 5.605 125.433 119.950 -0.204 0.000 2.091 113 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 113 F C 1.928 177.609 175.800 -0.198 0.000 1.103 113 F CA 1.595 59.253 58.000 -0.570 0.000 1.228 113 F CB -0.032 38.748 39.000 -0.367 0.000 0.984 113 F HN 0.402 nan 8.300 nan 0.000 0.477 114 R N -0.223 120.047 120.500 -0.383 0.000 2.103 114 R HA -0.212 4.128 4.340 0.000 0.000 0.242 114 R C 2.252 178.339 176.300 -0.354 0.000 1.142 114 R CA 1.770 57.607 56.100 -0.439 0.000 0.960 114 R CB -0.519 29.652 30.300 -0.215 0.000 0.858 114 R HN 0.357 nan 8.270 nan 0.000 0.439 115 Q N -0.436 119.194 119.800 -0.284 0.000 2.083 115 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 115 Q C 1.905 177.795 176.000 -0.183 0.000 0.969 115 Q CA 1.245 56.848 55.803 -0.333 0.000 0.838 115 Q CB -0.289 27.981 28.738 -0.781 0.000 0.900 115 Q HN 0.332 nan 8.270 nan 0.000 0.436 116 F N 1.001 120.822 119.950 -0.215 0.000 2.113 116 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 116 F C 2.064 177.850 175.800 -0.024 0.000 1.103 116 F CA 0.869 58.849 58.000 -0.033 0.000 1.248 116 F CB -0.355 38.667 39.000 0.037 0.000 0.999 116 F HN 0.029 nan 8.300 nan 0.000 0.475 117 L N -0.087 120.926 121.223 -0.349 0.000 2.043 117 L HA -0.318 4.022 4.340 0.000 0.000 0.212 117 L C 2.726 179.481 176.870 -0.190 0.000 1.075 117 L CA 2.030 56.676 54.840 -0.323 0.000 0.752 117 L CB -0.863 40.829 42.059 -0.612 0.000 0.891 117 L HN 0.343 nan 8.230 nan 0.000 0.432 118 H N -0.091 118.823 119.070 -0.260 0.000 2.357 118 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 118 H C 2.311 177.545 175.328 -0.157 0.000 1.082 118 H CA 2.187 58.129 56.048 -0.178 0.000 1.342 118 H CB 0.135 29.798 29.762 -0.164 0.000 1.389 118 H HN 0.361 nan 8.280 nan 0.000 0.511 119 I N 0.102 120.603 120.570 -0.115 0.000 2.127 119 I HA -0.328 3.842 4.170 0.000 0.000 0.241 119 I C 2.508 178.528 176.117 -0.162 0.000 1.075 119 I CA 1.463 62.700 61.300 -0.105 0.000 1.334 119 I CB -0.627 37.366 38.000 -0.012 0.000 1.040 119 I HN 0.222 nan 8.210 nan 0.000 0.405 120 Y N 1.629 121.653 120.300 -0.460 0.000 2.053 120 Y HA -0.350 4.200 4.550 -0.000 0.000 0.277 120 Y C 2.786 178.584 175.900 -0.170 0.000 1.159 120 Y CA 2.018 59.904 58.100 -0.357 0.000 1.125 120 Y CB -0.604 37.494 38.460 -0.603 0.000 0.969 120 Y HN 0.105 nan 8.280 nan 0.000 0.492 121 S N -0.040 115.477 115.700 -0.304 0.000 2.374 121 S HA -0.312 4.158 4.470 0.000 0.000 0.227 121 S C 1.851 176.272 174.600 -0.299 0.000 1.037 121 S CA 1.640 59.652 58.200 -0.314 0.000 1.024 121 S CB -0.464 62.630 63.200 -0.178 0.000 0.861 121 S HN 0.476 nan 8.310 nan 0.000 0.456 122 Q N 1.101 120.713 119.800 -0.312 0.000 2.119 122 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 122 Q C 1.659 177.556 176.000 -0.173 0.000 0.972 122 Q CA 1.245 56.897 55.803 -0.251 0.000 0.847 122 Q CB -0.317 28.271 28.738 -0.249 0.000 0.903 122 Q HN 0.400 nan 8.270 nan 0.000 0.433 123 D N -1.084 119.233 120.400 -0.139 0.000 2.117 123 D HA -0.118 4.522 4.640 0.000 0.000 0.198 123 D C 1.813 178.095 176.300 -0.030 0.000 0.982 123 D CA 0.954 54.947 54.000 -0.011 0.000 0.828 123 D CB 0.013 40.814 40.800 0.001 0.000 0.967 123 D HN 0.091 nan 8.370 nan 0.000 0.464 124 V N 1.496 121.289 119.914 -0.201 0.000 2.237 124 V HA -0.237 3.883 4.120 0.000 0.000 0.245 124 V C 2.481 178.528 176.094 -0.078 0.000 1.046 124 V CA 2.046 64.250 62.300 -0.160 0.000 1.007 124 V CB -0.722 30.896 31.823 -0.342 0.000 0.638 124 V HN 0.191 nan 8.190 nan 0.000 0.445 125 A N -1.611 121.134 122.820 -0.125 0.000 2.119 125 A HA -0.222 4.098 4.320 0.000 0.000 0.217 125 A C 2.272 179.784 177.584 -0.120 0.000 1.153 125 A CA 1.641 53.618 52.037 -0.100 0.000 0.692 125 A CB -0.795 18.142 19.000 -0.106 0.000 0.799 125 A HN 0.681 nan 8.150 nan 0.000 0.458 126 C N -2.893 116.305 119.300 -0.170 0.000 2.551 126 C HA 0.268 4.728 4.460 0.000 0.000 0.277 126 C C 1.780 176.579 174.990 -0.319 0.000 1.349 126 C CA 0.782 59.624 59.018 -0.293 0.000 1.750 126 C CB -0.795 26.693 27.740 -0.421 0.000 2.058 126 C HN 0.618 nan 8.230 nan 0.000 0.518 127 Y N 0.501 120.751 120.300 -0.084 0.000 2.471 127 Y HA 0.452 5.002 4.550 0.000 0.000 0.249 127 Y C 1.598 177.488 175.900 -0.016 0.000 1.116 127 Y CA 0.713 58.771 58.100 -0.070 0.000 1.240 127 Y CB 0.289 38.683 38.460 -0.111 0.000 1.251 127 Y HN 0.504 nan 8.280 nan 0.000 0.527 128 G N 1.008 109.900 108.800 0.153 0.000 2.754 128 G HA2 -0.242 3.718 3.960 0.000 0.000 0.241 128 G HA3 -0.242 3.718 3.960 0.000 0.000 0.241 128 G C 0.507 175.458 174.900 0.084 0.000 1.281 128 G CA 0.117 45.261 45.100 0.074 0.000 0.971 128 G HN 0.146 nan 8.290 nan 0.000 0.569 129 E N 1.718 121.913 120.200 -0.008 0.000 2.403 129 E HA 0.119 4.469 4.350 0.000 0.000 0.188 129 E C 0.676 177.141 176.600 -0.225 0.000 1.056 129 E CA -0.451 55.870 56.400 -0.132 0.000 0.892 129 E CB -0.188 29.444 29.700 -0.114 0.000 1.049 129 E HN 0.370 nan 8.360 nan 0.000 0.465 130 N N 1.930 120.585 118.700 -0.075 0.000 2.454 130 N HA -0.042 4.698 4.740 0.000 0.000 0.260 130 N C 0.478 175.896 175.510 -0.153 0.000 1.218 130 N CA -0.016 53.003 53.050 -0.052 0.000 0.904 130 N CB 0.762 39.298 38.487 0.082 0.000 1.065 130 N HN 0.120 nan 8.380 nan 0.000 0.462 131 L N 2.053 123.174 121.223 -0.170 0.000 2.592 131 L HA 0.222 4.562 4.340 0.000 0.000 0.227 131 L C 0.555 177.424 176.870 -0.002 0.000 1.127 131 L CA 0.315 55.047 54.840 -0.181 0.000 0.884 131 L CB -0.955 41.018 42.059 -0.143 0.000 1.065 131 L HN 0.478 nan 8.230 nan 0.000 0.457 132 A N -1.428 121.408 122.820 0.025 0.000 2.371 132 A HA 0.063 4.383 4.320 0.000 0.000 0.257 132 A C 0.788 178.413 177.584 0.068 0.000 1.089 132 A CA -0.260 51.807 52.037 0.049 0.000 0.794 132 A CB 0.191 19.222 19.000 0.052 0.000 1.029 132 A HN 0.305 nan 8.150 nan 0.000 0.488 133 Y N 1.638 121.878 120.300 -0.101 0.000 2.181 133 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 133 Y C -0.139 175.541 175.900 -0.367 0.000 1.146 133 Y CA 1.116 59.054 58.100 -0.271 0.000 1.164 133 Y CB -0.239 38.123 38.460 -0.163 0.000 0.982 133 Y HN 0.454 nan 8.280 nan 0.000 0.515 134 F N 0.949 120.834 119.950 -0.108 0.000 2.564 134 F HA 0.350 4.877 4.527 0.000 0.000 0.368 134 F C -1.644 174.085 175.800 -0.117 0.000 1.127 134 F CA -2.352 55.554 58.000 -0.156 0.000 1.170 134 F CB 1.095 39.986 39.000 -0.180 0.000 1.397 134 F HN -0.141 nan 8.300 nan 0.000 0.493 135 P HA -0.238 nan 4.420 nan 0.000 0.213 135 P C 1.356 178.479 177.300 -0.296 0.000 1.176 135 P CA 1.693 64.726 63.100 -0.112 0.000 0.919 135 P CB 0.253 31.860 31.700 -0.155 0.000 0.791 136 K N -0.783 119.280 120.400 -0.561 0.000 2.555 136 K HA 0.129 4.449 4.320 0.000 0.000 0.193 136 K C 0.870 177.395 176.600 -0.125 0.000 1.032 136 K CA 0.634 56.506 56.287 -0.692 0.000 1.004 136 K CB -0.689 31.030 32.500 -1.302 0.000 0.804 136 K HN 0.313 nan 8.250 nan 0.000 0.496 137 G N 1.933 110.783 108.800 0.084 0.000 2.787 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.685 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.685 137 G C -0.280 174.876 174.900 0.427 0.000 1.437 137 G CA -0.483 44.762 45.100 0.241 0.000 0.872 137 G HN 0.381 nan 8.290 nan 0.000 0.566 138 F N 0.536 120.406 119.950 -0.132 0.000 2.411 138 F HA 0.746 5.273 4.527 -0.000 0.000 0.355 138 F C 1.033 176.716 175.800 -0.195 0.000 1.117 138 F CA -1.403 56.453 58.000 -0.241 0.000 1.139 138 F CB 0.600 39.264 39.000 -0.561 0.000 1.120 138 F HN 0.687 nan 8.300 nan 0.000 0.493 139 I N 0.841 121.105 120.570 -0.510 0.000 3.078 139 I HA 0.359 4.529 4.170 0.000 0.000 0.318 139 I C 0.583 176.263 176.117 -0.728 0.000 1.016 139 I CA -0.825 60.009 61.300 -0.776 0.000 1.130 139 I CB 1.302 38.715 38.000 -0.977 0.000 1.397 139 I HN 0.696 nan 8.210 nan 0.000 0.570 140 E N 1.191 120.955 120.200 -0.727 0.000 2.216 140 E HA -0.088 4.262 4.350 0.000 0.000 0.192 140 E C -0.043 176.042 176.600 -0.858 0.000 0.988 140 E CA 0.641 56.650 56.400 -0.653 0.000 0.834 140 E CB -0.163 29.185 29.700 -0.587 0.000 0.772 140 E HN 0.725 nan 8.360 nan 0.000 0.479 141 N N 1.034 119.090 118.700 -1.074 0.000 2.908 141 N HA 0.147 4.887 4.740 0.000 0.000 0.316 141 N C -0.639 174.541 175.510 -0.551 0.000 1.619 141 N CA -0.012 52.287 53.050 -1.251 0.000 1.045 141 N CB 0.201 37.684 38.487 -1.674 0.000 1.357 141 N HN -0.025 nan 8.380 nan 0.000 0.501 142 M N 1.158 120.518 119.600 -0.400 0.000 2.364 142 M HA 0.466 4.946 4.480 0.000 0.000 0.334 142 M C -0.751 175.355 176.300 -0.324 0.000 1.107 142 M CA -1.172 53.925 55.300 -0.339 0.000 0.988 142 M CB 1.876 34.179 32.600 -0.495 0.000 1.673 142 M HN 0.280 nan 8.290 nan 0.000 0.441 143 F N 0.515 120.260 119.950 -0.343 0.000 2.523 143 F HA 0.865 5.392 4.527 -0.000 0.000 0.329 143 F C -1.752 173.882 175.800 -0.278 0.000 1.061 143 F CA -1.087 56.732 58.000 -0.302 0.000 0.967 143 F CB 0.946 39.938 39.000 -0.014 0.000 1.218 143 F HN 0.330 nan 8.300 nan 0.000 0.480 144 F N 1.628 121.666 119.950 0.146 0.000 2.469 144 F HA 0.655 5.182 4.527 -0.000 0.000 0.332 144 F C -0.663 175.286 175.800 0.247 0.000 1.103 144 F CA -1.204 56.883 58.000 0.145 0.000 0.979 144 F CB 2.177 41.337 39.000 0.268 0.000 1.137 144 F HN 0.321 nan 8.300 nan 0.000 0.463 145 V N 2.168 122.335 119.914 0.421 0.000 2.398 145 V HA 0.302 4.422 4.120 0.000 0.000 0.282 145 V C -0.645 175.721 176.094 0.453 0.000 1.014 145 V CA -0.778 61.787 62.300 0.441 0.000 0.838 145 V CB 1.122 33.130 31.823 0.307 0.000 1.018 145 V HN 0.768 nan 8.190 nan 0.000 0.432 146 S N 3.611 119.526 115.700 0.358 0.000 2.475 146 S HA 0.668 5.138 4.470 0.000 0.000 0.281 146 S C 0.518 175.246 174.600 0.213 0.000 1.198 146 S CA -0.337 58.009 58.200 0.243 0.000 1.063 146 S CB 1.513 64.742 63.200 0.049 0.000 0.972 146 S HN 0.991 nan 8.310 nan 0.000 0.486 147 A N 3.418 126.360 122.820 0.204 0.000 2.347 147 A HA 0.350 4.670 4.320 0.000 0.000 0.287 147 A C 0.365 177.852 177.584 -0.162 0.000 1.199 147 A CA -0.519 51.479 52.037 -0.065 0.000 0.851 147 A CB -0.290 18.479 19.000 -0.385 0.000 1.118 147 A HN 0.908 nan 8.150 nan 0.000 0.525 148 N N 4.336 122.941 118.700 -0.158 0.000 2.841 148 N HA 0.293 5.033 4.740 0.000 0.000 0.257 148 N C -2.370 172.991 175.510 -0.249 0.000 1.396 148 N CA -1.608 51.380 53.050 -0.103 0.000 0.823 148 N CB 1.445 40.024 38.487 0.153 0.000 1.162 148 N HN 0.328 nan 8.380 nan 0.000 0.503 149 P HA 0.111 nan 4.420 nan 0.000 0.261 149 P C 0.669 177.632 177.300 -0.562 0.000 1.268 149 P CA 0.034 62.755 63.100 -0.632 0.000 0.833 149 P CB -0.016 31.228 31.700 -0.760 0.000 1.231 150 W N -0.242 120.988 121.300 -0.118 0.000 2.576 150 W HA 0.149 4.809 4.660 -0.000 0.000 0.275 150 W C 0.075 176.563 176.519 -0.052 0.000 1.241 150 W CA 0.178 57.466 57.345 -0.096 0.000 1.328 150 W CB -0.124 29.282 29.460 -0.091 0.000 1.092 150 W HN -0.295 nan 8.180 nan 0.000 0.586 151 V N 1.461 121.517 119.914 0.237 0.000 2.334 151 V HA 0.128 4.248 4.120 0.000 0.000 0.281 151 V C 0.675 176.784 176.094 0.025 0.000 1.016 151 V CA -0.373 62.062 62.300 0.224 0.000 0.832 151 V CB 1.334 33.399 31.823 0.404 0.000 0.999 151 V HN -0.135 nan 8.190 nan 0.000 0.439 152 S N 5.944 121.616 115.700 -0.046 0.000 3.870 152 S HA 0.177 4.647 4.470 0.000 0.000 0.198 152 S C 0.203 174.700 174.600 -0.173 0.000 1.336 152 S CA -0.363 57.743 58.200 -0.156 0.000 1.049 152 S CB -1.143 61.967 63.200 -0.151 0.000 1.412 152 S HN 0.544 nan 8.310 nan 0.000 0.448 153 F N -0.334 119.666 119.950 0.084 0.000 2.495 153 F HA 0.335 4.862 4.527 0.000 0.000 0.365 153 F C 1.464 177.321 175.800 0.094 0.000 1.090 153 F CA -0.795 57.263 58.000 0.098 0.000 1.235 153 F CB -0.356 38.752 39.000 0.180 0.000 1.119 153 F HN -0.091 nan 8.300 nan 0.000 0.562 154 T N 0.959 115.649 114.554 0.227 0.000 2.803 154 T HA -0.121 4.229 4.350 0.000 0.000 0.269 154 T C 0.563 175.457 174.700 0.323 0.000 1.052 154 T CA 1.869 64.098 62.100 0.215 0.000 1.136 154 T CB -0.224 68.716 68.868 0.120 0.000 0.864 154 T HN 0.668 nan 8.240 nan 0.000 0.467 155 S N -0.745 115.192 115.700 0.396 0.000 2.543 155 S HA 0.616 5.086 4.470 0.000 0.000 0.271 155 S C -1.996 172.640 174.600 0.061 0.000 1.148 155 S CA -0.891 57.464 58.200 0.258 0.000 0.914 155 S CB 1.010 64.277 63.200 0.110 0.000 1.096 155 S HN 0.238 nan 8.310 nan 0.000 0.471 156 F N 2.799 122.587 119.950 -0.270 0.000 2.547 156 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 156 F C -1.405 174.279 175.800 -0.193 0.000 1.121 156 F CA -0.381 57.316 58.000 -0.504 0.000 0.911 156 F CB 1.679 39.928 39.000 -1.251 0.000 1.179 156 F HN 0.558 nan 8.300 nan 0.000 0.443 157 D N 5.405 125.474 120.400 -0.550 0.000 2.934 157 D HA 0.361 5.001 4.640 0.000 0.000 0.230 157 D C -1.331 174.845 176.300 -0.207 0.000 1.204 157 D CA -0.299 53.590 54.000 -0.187 0.000 0.873 157 D CB 2.633 43.340 40.800 -0.155 0.000 1.645 157 D HN 0.437 nan 8.370 nan 0.000 0.502 158 L N 2.160 123.402 121.223 0.032 0.000 2.289 158 L HA 0.457 4.798 4.340 0.000 0.000 0.285 158 L C -0.324 176.566 176.870 0.033 0.000 1.049 158 L CA -0.352 54.530 54.840 0.071 0.000 0.804 158 L CB 0.989 43.160 42.059 0.186 0.000 1.195 158 L HN 0.464 nan 8.230 nan 0.000 0.428 159 N N 4.204 122.903 118.700 -0.001 0.000 2.844 159 N HA 0.140 4.880 4.740 0.000 0.000 0.268 159 N C -0.840 174.665 175.510 -0.009 0.000 1.574 159 N CA -0.485 52.563 53.050 -0.004 0.000 0.838 159 N CB 1.122 39.594 38.487 -0.025 0.000 1.177 159 N HN 0.297 nan 8.380 nan 0.000 0.495 160 V N 2.506 122.419 119.914 -0.001 0.000 2.584 160 V HA -0.088 4.032 4.120 0.000 0.000 0.303 160 V C 1.635 177.709 176.094 -0.033 0.000 1.035 160 V CA 0.621 62.892 62.300 -0.049 0.000 1.172 160 V CB 0.705 32.491 31.823 -0.062 0.000 0.896 160 V HN 0.695 nan 8.190 nan 0.000 0.486 161 A N 4.953 127.744 122.820 -0.047 0.000 1.872 161 A HA -0.059 4.261 4.320 0.000 0.000 0.214 161 A C 1.266 178.839 177.584 -0.018 0.000 1.187 161 A CA 1.146 53.166 52.037 -0.027 0.000 0.614 161 A CB -0.161 18.823 19.000 -0.027 0.000 0.826 161 A HN 0.802 nan 8.150 nan 0.000 0.442 162 N N 0.609 119.287 118.700 -0.036 0.000 2.564 162 N HA 0.368 5.108 4.740 0.000 0.000 0.248 162 N C 0.146 175.661 175.510 0.009 0.000 0.986 162 N CA -0.296 52.748 53.050 -0.009 0.000 0.921 162 N CB 0.716 39.200 38.487 -0.004 0.000 1.136 162 N HN 0.450 nan 8.380 nan 0.000 0.509 163 M N 0.941 120.584 119.600 0.071 0.000 2.854 163 M HA 0.327 4.807 4.480 0.000 0.000 0.251 163 M C -0.978 175.472 176.300 0.249 0.000 1.301 163 M CA -0.277 55.137 55.300 0.190 0.000 1.059 163 M CB -0.286 32.400 32.600 0.144 0.000 1.419 163 M HN 0.027 nan 8.290 nan 0.000 0.467 164 D N 2.874 123.359 120.400 0.143 0.000 2.371 164 D HA 0.123 4.763 4.640 0.000 0.000 0.256 164 D C 0.399 176.696 176.300 -0.006 0.000 1.193 164 D CA 0.581 54.636 54.000 0.091 0.000 0.881 164 D CB 0.504 41.328 40.800 0.041 0.000 1.143 164 D HN 0.434 nan 8.370 nan 0.000 0.473 165 N N 1.404 119.964 118.700 -0.234 0.000 2.732 165 N HA -0.295 4.445 4.740 0.000 0.000 0.250 165 N C -0.046 174.955 175.510 -0.848 0.000 1.097 165 N CA 0.431 52.916 53.050 -0.941 0.000 0.812 165 N CB -1.649 36.528 38.487 -0.516 0.000 1.148 165 N HN 0.392 nan 8.380 nan 0.000 0.572 166 F N 1.410 121.200 119.950 -0.267 0.000 2.600 166 F HA 0.247 4.774 4.527 -0.000 0.000 0.345 166 F C 0.448 176.428 175.800 0.301 0.000 1.271 166 F CA -0.598 57.432 58.000 0.050 0.000 1.138 166 F CB -0.381 38.715 39.000 0.161 0.000 1.449 166 F HN -0.115 nan 8.300 nan 0.000 0.645 167 F N 3.239 123.114 119.950 -0.124 0.000 2.704 167 F HA 0.411 4.938 4.527 -0.000 0.000 0.304 167 F C 1.288 176.967 175.800 -0.201 0.000 1.094 167 F CA -0.346 57.566 58.000 -0.147 0.000 1.275 167 F CB -0.883 38.083 39.000 -0.057 0.000 1.073 167 F HN 0.381 nan 8.300 nan 0.000 0.586 168 A N 2.980 125.726 122.820 -0.123 0.000 2.366 168 A HA 0.492 4.812 4.320 0.000 0.000 0.272 168 A C -2.165 175.378 177.584 -0.069 0.000 1.135 168 A CA -1.198 50.842 52.037 0.005 0.000 0.804 168 A CB -0.402 18.687 19.000 0.149 0.000 1.064 168 A HN -0.124 nan 8.150 nan 0.000 0.499 169 P HA 0.319 nan 4.420 nan 0.000 0.272 169 P C -0.761 176.669 177.300 0.216 0.000 1.240 169 P CA -0.172 62.939 63.100 0.018 0.000 0.791 169 P CB 0.861 32.500 31.700 -0.102 0.000 0.978 170 V N 2.007 121.956 119.914 0.059 0.000 2.524 170 V HA 0.324 4.444 4.120 0.000 0.000 0.297 170 V C -0.459 175.673 176.094 0.063 0.000 1.035 170 V CA -0.285 62.174 62.300 0.266 0.000 0.867 170 V CB 0.809 32.822 31.823 0.318 0.000 1.004 170 V HN 0.335 nan 8.190 nan 0.000 0.426 171 F N 1.932 122.085 119.950 0.337 0.000 2.425 171 F HA 0.706 5.233 4.527 0.000 0.000 0.331 171 F C 0.762 176.675 175.800 0.188 0.000 1.085 171 F CA -0.416 57.739 58.000 0.258 0.000 1.028 171 F CB 2.107 41.285 39.000 0.296 0.000 1.177 171 F HN 0.288 nan 8.300 nan 0.000 0.487 172 T N 3.740 118.474 114.554 0.300 0.000 2.840 172 T HA 0.463 4.813 4.350 0.000 0.000 0.287 172 T C -0.393 174.450 174.700 0.238 0.000 0.991 172 T CA -0.594 61.546 62.100 0.066 0.000 0.964 172 T CB 1.045 69.607 68.868 -0.509 0.000 0.954 172 T HN 0.406 nan 8.240 nan 0.000 0.438 173 M N 2.502 122.225 119.600 0.204 0.000 2.264 173 M HA 0.568 5.048 4.480 0.000 0.000 0.352 173 M C 0.791 177.155 176.300 0.106 0.000 1.173 173 M CA -0.358 55.032 55.300 0.150 0.000 1.075 173 M CB 1.357 34.013 32.600 0.092 0.000 1.621 173 M HN 0.784 nan 8.290 nan 0.000 0.457 174 G N 1.479 110.209 108.800 -0.116 0.000 2.705 174 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 174 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 174 G C -1.242 173.497 174.900 -0.268 0.000 1.315 174 G CA -0.728 44.155 45.100 -0.362 0.000 1.045 174 G HN 0.689 nan 8.290 nan 0.000 0.517 175 K N -0.068 120.178 120.400 -0.256 0.000 2.316 175 K HA 0.293 4.613 4.320 0.000 0.000 0.289 175 K C -0.123 176.370 176.600 -0.177 0.000 1.070 175 K CA -0.646 55.489 56.287 -0.253 0.000 0.928 175 K CB 0.086 32.449 32.500 -0.228 0.000 1.039 175 K HN 0.542 nan 8.250 nan 0.000 0.480 176 Y N 2.888 123.039 120.300 -0.250 0.000 2.335 176 Y HA 0.312 4.862 4.550 -0.000 0.000 0.348 176 Y C -0.561 175.286 175.900 -0.089 0.000 1.280 176 Y CA -0.572 57.392 58.100 -0.228 0.000 1.504 176 Y CB 0.249 38.515 38.460 -0.323 0.000 1.366 176 Y HN 0.616 nan 8.280 nan 0.000 0.621 177 Y N -1.460 118.830 120.300 -0.018 0.000 2.620 177 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 177 Y C -1.060 174.853 175.900 0.023 0.000 1.173 177 Y CA -1.113 56.946 58.100 -0.069 0.000 1.076 177 Y CB 0.650 39.054 38.460 -0.095 0.000 1.336 177 Y HN 0.975 nan 8.280 nan 0.000 0.459 178 T N 1.021 115.646 114.554 0.117 0.000 2.943 178 T HA 0.566 4.916 4.350 0.000 0.000 0.284 178 T C -0.778 173.981 174.700 0.099 0.000 1.015 178 T CA -0.289 61.838 62.100 0.045 0.000 1.042 178 T CB 1.647 70.547 68.868 0.055 0.000 1.055 178 T HN 0.949 nan 8.240 nan 0.000 0.500 179 Q N 1.997 121.827 119.800 0.051 0.000 3.966 179 Q HA 0.467 4.807 4.340 0.000 0.000 0.198 179 Q C 0.527 176.556 176.000 0.048 0.000 0.872 179 Q CA 0.311 56.160 55.803 0.076 0.000 0.767 179 Q CB -0.130 28.661 28.738 0.089 0.000 1.516 179 Q HN 1.394 nan 8.270 nan 0.000 0.434 180 G N 2.114 110.940 108.800 0.044 0.000 2.622 180 G HA2 -0.429 3.531 3.960 0.000 0.000 0.307 180 G HA3 -0.429 3.531 3.960 0.000 0.000 0.307 180 G C 0.377 175.292 174.900 0.025 0.000 1.226 180 G CA 0.725 45.844 45.100 0.031 0.000 0.997 180 G HN 0.594 nan 8.290 nan 0.000 0.551 181 D N 1.643 122.056 120.400 0.021 0.000 2.346 181 D HA 0.157 4.798 4.640 0.000 0.000 0.206 181 D C 1.031 177.338 176.300 0.012 0.000 1.001 181 D CA 0.618 54.628 54.000 0.017 0.000 0.871 181 D CB 0.132 40.942 40.800 0.017 0.000 0.943 181 D HN 0.442 nan 8.370 nan 0.000 0.518 182 K N 0.866 121.271 120.400 0.008 0.000 2.295 182 K HA 0.253 4.573 4.320 0.000 0.000 0.270 182 K C -0.246 176.337 176.600 -0.029 0.000 1.011 182 K CA -0.232 56.050 56.287 -0.008 0.000 0.953 182 K CB 1.608 34.102 32.500 -0.010 0.000 0.956 182 K HN -0.176 nan 8.250 nan 0.000 0.477 183 V N 3.833 123.717 119.914 -0.050 0.000 2.448 183 V HA 0.422 4.542 4.120 0.000 0.000 0.295 183 V C -0.133 175.857 176.094 -0.174 0.000 1.025 183 V CA -0.927 61.318 62.300 -0.091 0.000 0.859 183 V CB 1.117 32.926 31.823 -0.024 0.000 0.988 183 V HN 0.571 nan 8.190 nan 0.000 0.431 184 L N 4.800 125.786 121.223 -0.395 0.000 2.354 184 L HA 0.733 5.073 4.340 0.000 0.000 0.264 184 L C -0.427 176.200 176.870 -0.405 0.000 1.008 184 L CA -0.572 54.029 54.840 -0.399 0.000 0.819 184 L CB 2.173 43.984 42.059 -0.413 0.000 1.339 184 L HN 0.663 nan 8.230 nan 0.000 0.420 185 M N 2.924 122.418 119.600 -0.177 0.000 2.259 185 M HA 0.543 5.023 4.480 0.000 0.000 0.304 185 M C -2.698 173.546 176.300 -0.092 0.000 1.019 185 M CA -1.647 53.585 55.300 -0.114 0.000 0.922 185 M CB 2.685 35.223 32.600 -0.102 0.000 1.600 185 M HN 0.144 nan 8.290 nan 0.000 0.433 186 P HA 0.079 nan 4.420 nan 0.000 0.258 186 P C -1.419 175.855 177.300 -0.044 0.000 1.187 186 P CA 0.171 63.137 63.100 -0.223 0.000 0.767 186 P CB 0.152 31.289 31.700 -0.938 0.000 0.770 187 L N 3.993 125.316 121.223 0.167 0.000 2.376 187 L HA 0.685 5.025 4.340 0.000 0.000 0.275 187 L C -0.602 176.502 176.870 0.389 0.000 0.987 187 L CA -0.569 54.444 54.840 0.289 0.000 0.828 187 L CB 1.496 43.697 42.059 0.238 0.000 1.249 187 L HN 0.308 nan 8.230 nan 0.000 0.409 188 A N 4.976 128.064 122.820 0.447 0.000 2.305 188 A HA 0.746 5.066 4.320 0.000 0.000 0.322 188 A C -1.016 176.737 177.584 0.282 0.000 1.187 188 A CA -0.409 51.829 52.037 0.334 0.000 0.825 188 A CB 0.875 20.046 19.000 0.285 0.000 1.164 188 A HN 0.610 nan 8.150 nan 0.000 0.498 189 I N 1.590 122.275 120.570 0.192 0.000 2.439 189 I HA 0.276 4.446 4.170 0.000 0.000 0.283 189 I C -0.472 175.642 176.117 -0.005 0.000 1.023 189 I CA -0.393 60.910 61.300 0.006 0.000 1.100 189 I CB 1.665 39.656 38.000 -0.015 0.000 1.238 189 I HN 0.689 nan 8.210 nan 0.000 0.445 190 Q N 7.245 127.030 119.800 -0.024 0.000 2.278 190 Q HA 0.667 5.007 4.340 0.000 0.000 0.257 190 Q C -1.337 174.585 176.000 -0.130 0.000 0.928 190 Q CA -0.372 55.417 55.803 -0.024 0.000 0.932 190 Q CB 1.692 30.489 28.738 0.099 0.000 1.221 190 Q HN 0.618 nan 8.270 nan 0.000 0.434 191 V N 0.868 120.613 119.914 -0.282 0.000 3.160 191 V HA 0.571 4.691 4.120 0.000 0.000 0.310 191 V C -0.970 174.934 176.094 -0.317 0.000 1.181 191 V CA -1.044 61.082 62.300 -0.290 0.000 1.047 191 V CB 2.037 33.675 31.823 -0.308 0.000 1.068 191 V HN 0.858 nan 8.190 nan 0.000 0.441 192 H N 0.752 119.679 119.070 -0.238 0.000 2.459 192 H HA 0.471 5.027 4.556 -0.000 0.000 0.332 192 H C 0.454 175.691 175.328 -0.151 0.000 1.094 192 H CA -0.114 55.889 56.048 -0.074 0.000 1.224 192 H CB 1.608 31.484 29.762 0.190 0.000 1.449 192 H HN 0.943 nan 8.280 nan 0.000 0.484 193 H N 4.107 123.185 119.070 0.014 0.000 2.489 193 H HA -0.040 4.516 4.556 0.000 0.000 0.293 193 H C 1.591 176.806 175.328 -0.189 0.000 1.066 193 H CA 1.324 57.234 56.048 -0.230 0.000 1.305 193 H CB -0.080 29.264 29.762 -0.696 0.000 1.386 193 H HN 0.754 nan 8.280 nan 0.000 0.551 194 A N 0.284 123.350 122.820 0.410 0.000 2.032 194 A HA -0.124 4.196 4.320 0.000 0.000 0.221 194 A C 2.392 180.042 177.584 0.110 0.000 1.165 194 A CA 2.324 54.492 52.037 0.218 0.000 0.645 194 A CB -0.460 18.491 19.000 -0.082 0.000 0.807 194 A HN 0.389 nan 8.150 nan 0.000 0.453 195 V N -6.868 112.976 119.914 -0.116 0.000 3.485 195 V HA 0.365 4.486 4.120 0.000 0.000 0.280 195 V C 0.143 176.009 176.094 -0.381 0.000 1.495 195 V CA -0.149 62.003 62.300 -0.247 0.000 1.018 195 V CB -0.421 31.086 31.823 -0.528 0.000 0.818 195 V HN 0.324 nan 8.190 nan 0.000 0.436 196 C N 2.237 121.342 119.300 -0.326 0.000 2.516 196 C HA 0.705 5.165 4.460 0.000 0.000 0.338 196 C C -0.653 174.246 174.990 -0.152 0.000 1.132 196 C CA -0.721 58.056 59.018 -0.402 0.000 1.310 196 C CB 1.056 28.578 27.740 -0.363 0.000 1.898 196 C HN 0.556 nan 8.230 nan 0.000 0.452 197 D N 1.379 121.862 120.400 0.138 0.000 2.432 197 D HA 0.306 4.946 4.640 0.000 0.000 0.258 197 D C 1.212 177.640 176.300 0.213 0.000 1.146 197 D CA -0.209 53.892 54.000 0.169 0.000 1.015 197 D CB 0.930 41.924 40.800 0.324 0.000 1.107 197 D HN 0.669 nan 8.370 nan 0.000 0.529 198 G N 0.134 108.961 108.800 0.046 0.000 2.440 198 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 198 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 198 G C 1.345 176.289 174.900 0.073 0.000 1.154 198 G CA 0.475 45.589 45.100 0.023 0.000 0.767 198 G HN 0.489 nan 8.290 nan 0.000 0.552 199 F N 1.683 121.591 119.950 -0.072 0.000 2.037 199 F HA -0.351 4.176 4.527 0.000 0.000 0.296 199 F C 2.788 178.475 175.800 -0.188 0.000 1.132 199 F CA 2.731 60.623 58.000 -0.179 0.000 1.211 199 F CB -0.446 38.346 39.000 -0.348 0.000 0.951 199 F HN 0.325 nan 8.300 nan 0.000 0.503 200 H N -0.647 118.318 119.070 -0.176 0.000 2.353 200 H HA -0.179 4.377 4.556 0.000 0.000 0.298 200 H C 2.172 177.390 175.328 -0.182 0.000 1.103 200 H CA 2.026 57.877 56.048 -0.329 0.000 1.293 200 H CB -0.959 28.663 29.762 -0.233 0.000 1.372 200 H HN 0.252 nan 8.280 nan 0.000 0.501 201 V N -0.047 119.917 119.914 0.083 0.000 2.453 201 V HA -0.118 4.002 4.120 0.000 0.000 0.247 201 V C 2.553 178.642 176.094 -0.007 0.000 1.048 201 V CA 1.840 64.213 62.300 0.121 0.000 1.049 201 V CB -0.866 31.060 31.823 0.173 0.000 0.672 201 V HN 0.667 nan 8.190 nan 0.000 0.457 202 G N -0.583 108.170 108.800 -0.079 0.000 2.623 202 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 202 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 202 G C 1.655 176.425 174.900 -0.217 0.000 1.138 202 G CA 0.409 45.445 45.100 -0.107 0.000 0.794 202 G HN 0.427 nan 8.290 nan 0.000 0.535 203 R N -0.482 119.765 120.500 -0.421 0.000 2.092 203 R HA 0.101 4.441 4.340 0.000 0.000 0.231 203 R C 2.293 178.412 176.300 -0.300 0.000 1.119 203 R CA 1.085 56.911 56.100 -0.457 0.000 0.970 203 R CB -0.199 29.640 30.300 -0.768 0.000 0.864 203 R HN 0.317 nan 8.270 nan 0.000 0.440 204 M N 0.276 119.727 119.600 -0.248 0.000 2.193 204 M HA -0.070 4.410 4.480 0.000 0.000 0.265 204 M C 1.721 177.900 176.300 -0.200 0.000 1.071 204 M CA 1.503 56.663 55.300 -0.233 0.000 1.140 204 M CB -0.065 32.415 32.600 -0.199 0.000 1.369 204 M HN 0.269 nan 8.290 nan 0.000 0.423 205 L N 0.306 121.456 121.223 -0.121 0.000 2.156 205 L HA -0.189 4.151 4.340 0.000 0.000 0.208 205 L C 2.013 178.829 176.870 -0.091 0.000 1.095 205 L CA 0.704 55.500 54.840 -0.074 0.000 0.770 205 L CB -0.865 41.190 42.059 -0.006 0.000 0.914 205 L HN 0.313 nan 8.230 nan 0.000 0.439 206 N N 0.248 118.887 118.700 -0.102 0.000 2.188 206 N HA -0.176 4.564 4.740 0.000 0.000 0.184 206 N C 1.728 177.165 175.510 -0.123 0.000 1.018 206 N CA 1.084 54.080 53.050 -0.090 0.000 0.858 206 N CB -0.064 38.375 38.487 -0.080 0.000 0.989 206 N HN 0.345 nan 8.380 nan 0.000 0.426 207 E N 0.359 120.444 120.200 -0.192 0.000 2.085 207 E HA -0.152 4.198 4.350 0.000 0.000 0.194 207 E C 1.800 178.173 176.600 -0.378 0.000 0.994 207 E CA 0.535 56.749 56.400 -0.309 0.000 0.801 207 E CB -0.137 29.307 29.700 -0.426 0.000 0.743 207 E HN 0.081 nan 8.360 nan 0.000 0.453 208 L N 1.179 122.207 121.223 -0.326 0.000 2.043 208 L HA -0.277 4.063 4.340 0.000 0.000 0.212 208 L C 2.254 179.019 176.870 -0.174 0.000 1.075 208 L CA 1.955 56.620 54.840 -0.292 0.000 0.752 208 L CB -0.568 41.354 42.059 -0.228 0.000 0.891 208 L HN 0.087 nan 8.230 nan 0.000 0.432 209 Q N -1.041 118.697 119.800 -0.104 0.000 2.172 209 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 209 Q C 2.237 178.229 176.000 -0.013 0.000 0.964 209 Q CA 1.768 57.544 55.803 -0.045 0.000 0.855 209 Q CB -0.233 28.491 28.738 -0.022 0.000 0.918 209 Q HN 0.715 nan 8.270 nan 0.000 0.444 210 Q N -1.616 118.180 119.800 -0.007 0.000 2.165 210 Q HA -0.099 4.241 4.340 0.000 0.000 0.197 210 Q C 1.312 177.412 176.000 0.167 0.000 0.952 210 Q CA 0.693 56.532 55.803 0.060 0.000 0.848 210 Q CB -0.031 28.732 28.738 0.041 0.000 0.931 210 Q HN 0.414 nan 8.270 nan 0.000 0.470 211 Y N 0.325 120.582 120.300 -0.072 0.000 2.207 211 Y HA -0.222 4.329 4.550 0.000 0.000 0.287 211 Y C 2.513 178.375 175.900 -0.063 0.000 1.156 211 Y CA 0.285 58.347 58.100 -0.065 0.000 1.182 211 Y CB -0.984 37.386 38.460 -0.150 0.000 0.979 211 Y HN 0.279 nan 8.280 nan 0.000 0.521 212 C N 0.036 119.336 119.300 -0.001 0.000 2.413 212 C HA -0.151 4.309 4.460 0.000 0.000 0.292 212 C C 1.856 176.913 174.990 0.112 0.000 1.435 212 C CA 1.333 60.277 59.018 -0.122 0.000 1.791 212 C CB -0.884 26.732 27.740 -0.206 0.000 1.784 212 C HN 0.482 nan 8.230 nan 0.000 0.548 213 D N -1.039 119.444 120.400 0.138 0.000 2.469 213 D HA 0.020 4.660 4.640 0.000 0.000 0.240 213 D C 1.767 178.156 176.300 0.148 0.000 1.087 213 D CA 0.401 54.484 54.000 0.139 0.000 0.876 213 D CB -0.246 40.608 40.800 0.089 0.000 1.160 213 D HN 0.432 nan 8.370 nan 0.000 0.497 214 E N -0.500 119.790 120.200 0.150 0.000 2.489 214 E HA 0.017 4.367 4.350 0.000 0.000 0.193 214 E C -0.207 176.474 176.600 0.136 0.000 1.057 214 E CA -0.352 56.113 56.400 0.107 0.000 0.866 214 E CB 0.321 30.064 29.700 0.071 0.000 0.916 214 E HN 0.138 nan 8.360 nan 0.000 0.500 215 W N 2.418 123.726 121.300 0.012 0.000 2.264 215 W HA -0.011 4.649 4.660 -0.000 0.000 0.331 215 W C 0.346 176.874 176.519 0.015 0.000 1.364 215 W CA 0.570 57.921 57.345 0.011 0.000 1.253 215 W CB 0.455 29.984 29.460 0.116 0.000 1.215 215 W HN -0.011 nan 8.180 nan 0.000 0.561 216 Q N 0.000 119.530 119.800 -0.451 0.000 2.315 216 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 216 Q CA 0.000 55.599 55.803 -0.340 0.000 1.022 216 Q CB 0.000 28.624 28.738 -0.190 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481