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 2ep7_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKVGINGFGR IGRSFFRASW GREEIEIVAI NDLTDAKHLA HLLKYDSVHG DATA SEQUENCE IFKGSVEAKD DSIVVDGKEI KVFAQKDPSQ IPWGDLGVDV VIEATGVFRD DATA SEQUENCE RENASKHLQG GAKKVIITAP AKNPDITVVL GVNEEKYNPK EHNIISNASC DATA SEQUENCE TTNCLAPCVK VLNEAFGVEK GYMVTVHAYT NDQRLLDLPH KDFRRARAAA DATA SEQUENCE INIVPTTTGA AKAIGEVIPE LKGKLDGTAR RVPVPDGSLI DLTVVVNKAP DATA SEQUENCE SSVEEVNEKF REAAQKYRES GKVYLKEILQ YCEDPIVSTD IVGNPHSAIF DATA SEQUENCE DAPLTQVIDN LVHIAAWYDN EWGYSCRLRD LVIYLAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.121 176.117 0.007 0.000 1.063 3 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 3 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 4 K N 3.891 124.301 120.400 0.016 0.000 2.322 4 K HA 0.573 4.892 4.320 -0.002 0.000 0.283 4 K C -0.809 175.811 176.600 0.032 0.000 1.042 4 K CA -0.115 56.196 56.287 0.039 0.000 0.958 4 K CB 0.964 33.496 32.500 0.054 0.000 0.984 4 K HN 0.300 nan 8.250 nan 0.000 0.473 5 V N 1.655 121.607 119.914 0.064 0.000 2.735 5 V HA 0.701 4.820 4.120 -0.002 0.000 0.310 5 V C 0.180 176.317 176.094 0.071 0.000 1.061 5 V CA -1.046 61.284 62.300 0.049 0.000 0.913 5 V CB 2.205 34.115 31.823 0.145 0.000 1.005 5 V HN 0.805 nan 8.190 nan 0.000 0.428 6 G N 3.480 112.216 108.800 -0.106 0.000 2.513 6 G HA2 0.772 4.731 3.960 -0.002 0.000 0.317 6 G HA3 0.772 4.731 3.960 -0.002 0.000 0.317 6 G C -1.148 173.638 174.900 -0.191 0.000 1.277 6 G CA -0.557 44.472 45.100 -0.118 0.000 0.955 6 G HN 0.597 nan 8.290 nan 0.000 0.484 7 I N 1.717 122.380 120.570 0.155 0.000 2.362 7 I HA 0.225 4.394 4.170 -0.002 0.000 0.289 7 I C -0.617 175.693 176.117 0.322 0.000 0.994 7 I CA -0.878 60.530 61.300 0.181 0.000 1.158 7 I CB 2.079 40.302 38.000 0.373 0.000 1.315 7 I HN 0.329 nan 8.210 nan 0.000 0.451 8 N N 5.006 123.840 118.700 0.223 0.000 2.501 8 N HA 0.576 5.315 4.740 -0.002 0.000 0.245 8 N C -0.266 175.432 175.510 0.312 0.000 0.974 8 N CA 0.024 53.300 53.050 0.376 0.000 0.941 8 N CB 1.193 39.938 38.487 0.431 0.000 1.122 8 N HN 0.849 nan 8.380 nan 0.000 0.507 9 G N 3.080 112.076 108.800 0.327 0.000 2.721 9 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.462 9 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.462 9 G C -0.730 174.369 174.900 0.333 0.000 1.062 9 G CA -0.792 44.475 45.100 0.279 0.000 1.233 9 G HN 0.486 nan 8.290 nan 0.000 0.545 10 F N 3.468 123.503 119.950 0.142 0.000 2.752 10 F HA 0.527 5.053 4.527 -0.002 0.000 0.332 10 F C 1.131 176.990 175.800 0.098 0.000 1.188 10 F CA -0.157 57.916 58.000 0.122 0.000 1.296 10 F CB -0.191 38.862 39.000 0.088 0.000 1.526 10 F HN 0.562 nan 8.300 nan 0.000 0.576 11 G N 1.237 110.079 108.800 0.069 0.000 2.773 11 G HA2 0.150 4.109 3.960 -0.002 0.000 0.186 11 G HA3 0.150 4.109 3.960 -0.002 0.000 0.186 11 G C 1.071 175.947 174.900 -0.040 0.000 1.411 11 G CA -0.378 44.725 45.100 0.006 0.000 1.054 11 G HN 0.123 nan 8.290 nan 0.000 0.579 12 R N -0.642 119.874 120.500 0.027 0.000 2.094 12 R HA -0.068 4.271 4.340 -0.002 0.000 0.239 12 R C 2.418 178.777 176.300 0.099 0.000 1.137 12 R CA 0.959 57.097 56.100 0.064 0.000 0.943 12 R CB -1.011 29.348 30.300 0.098 0.000 0.850 12 R HN 0.404 nan 8.270 nan 0.000 0.433 13 I N -0.187 120.457 120.570 0.123 0.000 2.286 13 I HA -0.087 4.082 4.170 -0.002 0.000 0.245 13 I C 2.407 178.650 176.117 0.211 0.000 1.104 13 I CA 1.440 62.851 61.300 0.185 0.000 1.397 13 I CB -1.797 36.317 38.000 0.190 0.000 1.072 13 I HN 0.212 nan 8.210 nan 0.000 0.417 14 G N 1.191 110.094 108.800 0.172 0.000 2.459 14 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 14 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 14 G C 1.862 176.897 174.900 0.225 0.000 1.183 14 G CA 0.413 45.673 45.100 0.266 0.000 0.776 14 G HN 0.320 nan 8.290 nan 0.000 0.552 15 R N 0.275 120.649 120.500 -0.209 0.000 2.115 15 R HA 0.027 4.366 4.340 -0.002 0.000 0.230 15 R C 2.897 179.213 176.300 0.027 0.000 1.111 15 R CA 1.212 57.047 56.100 -0.441 0.000 0.976 15 R CB -0.328 29.518 30.300 -0.756 0.000 0.870 15 R HN 0.291 nan 8.270 nan 0.000 0.445 16 S N 0.777 116.553 115.700 0.126 0.000 2.406 16 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 16 S C 1.422 176.154 174.600 0.221 0.000 1.020 16 S CA 0.840 59.183 58.200 0.237 0.000 0.965 16 S CB -0.198 63.147 63.200 0.241 0.000 0.798 16 S HN 0.305 nan 8.310 nan 0.000 0.488 17 F N 1.490 121.514 119.950 0.123 0.000 2.186 17 F HA -0.011 4.515 4.527 -0.001 0.000 0.299 17 F C 1.742 177.650 175.800 0.179 0.000 1.090 17 F CA 0.847 58.896 58.000 0.082 0.000 1.307 17 F CB -0.473 38.585 39.000 0.096 0.000 1.019 17 F HN 0.215 nan 8.300 nan 0.000 0.489 18 F N 1.583 121.548 119.950 0.025 0.000 2.102 18 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 18 F C 2.484 178.321 175.800 0.061 0.000 1.105 18 F CA 1.863 59.883 58.000 0.034 0.000 1.239 18 F CB -0.551 38.607 39.000 0.263 0.000 0.991 18 F HN -0.167 nan 8.300 nan 0.000 0.474 19 R N -0.032 120.749 120.500 0.469 0.000 2.092 19 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 19 R C 2.401 178.950 176.300 0.415 0.000 1.119 19 R CA 1.127 57.562 56.100 0.558 0.000 0.970 19 R CB -0.834 29.801 30.300 0.559 0.000 0.864 19 R HN 0.379 nan 8.270 nan 0.000 0.440 20 A N 0.972 123.860 122.820 0.113 0.000 1.969 20 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 20 A C 2.005 179.480 177.584 -0.182 0.000 1.169 20 A CA 1.744 53.656 52.037 -0.208 0.000 0.635 20 A CB -0.180 18.416 19.000 -0.673 0.000 0.810 20 A HN 0.403 nan 8.150 nan 0.000 0.445 21 S N -2.761 112.765 115.700 -0.291 0.000 2.540 21 S HA 0.089 4.558 4.470 -0.002 0.000 0.218 21 S C 0.285 174.792 174.600 -0.154 0.000 0.977 21 S CA -0.638 57.382 58.200 -0.299 0.000 0.918 21 S CB -0.344 62.519 63.200 -0.563 0.000 0.806 21 S HN 0.545 nan 8.310 nan 0.000 0.496 22 W N 2.001 123.173 121.300 -0.213 0.000 2.238 22 W HA 0.404 5.062 4.660 -0.002 0.000 0.321 22 W C 1.035 177.520 176.519 -0.056 0.000 1.293 22 W CA 1.110 58.374 57.345 -0.135 0.000 1.204 22 W CB 0.650 30.159 29.460 0.081 0.000 1.167 22 W HN 0.533 nan 8.180 nan 0.000 0.553 23 G N 3.991 112.358 108.800 -0.723 0.000 2.199 23 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.254 23 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.254 23 G C 0.215 174.943 174.900 -0.287 0.000 0.982 23 G CA -0.385 44.443 45.100 -0.453 0.000 0.632 23 G HN 0.432 nan 8.290 nan 0.000 0.529 24 R N 0.873 121.215 120.500 -0.264 0.000 2.202 24 R HA 0.357 4.695 4.340 -0.002 0.000 0.334 24 R C 1.031 177.216 176.300 -0.192 0.000 1.036 24 R CA -0.243 55.749 56.100 -0.179 0.000 0.878 24 R CB 1.116 31.331 30.300 -0.143 0.000 1.067 24 R HN 0.594 nan 8.270 nan 0.000 0.457 25 E N 2.010 122.119 120.200 -0.152 0.000 2.333 25 E HA -0.200 4.149 4.350 -0.002 0.000 0.198 25 E C 0.123 176.662 176.600 -0.101 0.000 1.007 25 E CA 1.240 57.560 56.400 -0.134 0.000 0.845 25 E CB 0.448 30.088 29.700 -0.100 0.000 0.766 25 E HN 0.519 nan 8.360 nan 0.000 0.507 26 E N -0.130 120.020 120.200 -0.084 0.000 2.274 26 E HA 0.023 4.372 4.350 -0.002 0.000 0.194 26 E C 0.177 176.744 176.600 -0.056 0.000 0.996 26 E CA 0.576 56.942 56.400 -0.056 0.000 0.840 26 E CB 0.276 29.955 29.700 -0.035 0.000 0.772 26 E HN 0.263 nan 8.360 nan 0.000 0.491 27 I N 0.593 121.112 120.570 -0.084 0.000 2.530 27 I HA 0.264 4.433 4.170 -0.002 0.000 0.297 27 I C -0.381 175.676 176.117 -0.099 0.000 1.011 27 I CA -0.676 60.582 61.300 -0.070 0.000 1.107 27 I CB 2.065 40.020 38.000 -0.075 0.000 1.285 27 I HN -0.124 nan 8.210 nan 0.000 0.436 28 E N 6.801 126.976 120.200 -0.042 0.000 2.373 28 E HA 0.396 4.745 4.350 -0.002 0.000 0.251 28 E C -1.248 175.382 176.600 0.049 0.000 0.923 28 E CA -0.508 55.876 56.400 -0.027 0.000 0.798 28 E CB 1.281 30.972 29.700 -0.014 0.000 1.303 28 E HN 0.497 nan 8.360 nan 0.000 0.412 29 I N 5.110 125.729 120.570 0.082 0.000 2.396 29 I HA 0.035 4.203 4.170 -0.002 0.000 0.289 29 I C 1.323 177.562 176.117 0.203 0.000 1.056 29 I CA -0.086 61.311 61.300 0.162 0.000 1.365 29 I CB 1.099 39.186 38.000 0.146 0.000 1.407 29 I HN 0.473 nan 8.210 nan 0.000 0.509 30 V N 3.065 123.101 119.914 0.203 0.000 3.635 30 V HA 0.596 4.715 4.120 -0.002 0.000 0.266 30 V C 0.547 176.780 176.094 0.231 0.000 1.316 30 V CA 0.259 62.680 62.300 0.201 0.000 1.060 30 V CB 0.353 32.279 31.823 0.173 0.000 0.820 30 V HN 0.673 nan 8.190 nan 0.000 0.447 31 A N 0.235 123.238 122.820 0.305 0.000 2.520 31 A HA 0.872 5.191 4.320 -0.002 0.000 0.298 31 A C -1.223 176.593 177.584 0.387 0.000 1.051 31 A CA -0.523 51.732 52.037 0.364 0.000 0.690 31 A CB 1.768 21.102 19.000 0.558 0.000 1.281 31 A HN 0.308 nan 8.150 nan 0.000 0.402 32 I N 1.503 122.215 120.570 0.237 0.000 2.582 32 I HA 0.408 4.576 4.170 -0.002 0.000 0.292 32 I C -0.687 175.553 176.117 0.204 0.000 1.066 32 I CA -0.673 60.718 61.300 0.151 0.000 1.053 32 I CB 2.562 40.407 38.000 -0.258 0.000 1.241 32 I HN 0.740 nan 8.210 nan 0.000 0.421 33 N N 3.687 122.564 118.700 0.295 0.000 2.295 33 N HA 0.539 5.277 4.740 -0.002 0.000 0.293 33 N C -1.425 174.238 175.510 0.254 0.000 1.040 33 N CA -0.229 52.987 53.050 0.276 0.000 0.840 33 N CB 2.266 40.924 38.487 0.286 0.000 1.468 33 N HN 0.721 nan 8.380 nan 0.000 0.478 34 D N 1.046 121.565 120.400 0.199 0.000 3.455 34 D HA 0.431 5.070 4.640 -0.002 0.000 0.320 34 D C -0.786 175.598 176.300 0.141 0.000 1.401 34 D CA -0.473 53.641 54.000 0.190 0.000 0.982 34 D CB 0.716 41.636 40.800 0.201 0.000 1.397 34 D HN 0.365 nan 8.370 nan 0.000 0.607 35 L N 0.605 121.894 121.223 0.109 0.000 3.218 35 L HA 0.424 4.763 4.340 -0.002 0.000 0.279 35 L C 0.159 177.048 176.870 0.031 0.000 1.287 35 L CA -0.091 54.791 54.840 0.069 0.000 1.024 35 L CB 0.911 43.005 42.059 0.058 0.000 1.409 35 L HN 0.245 nan 8.230 nan 0.000 0.580 36 T N -1.379 113.195 114.554 0.034 0.000 2.681 36 T HA 0.349 4.698 4.350 -0.002 0.000 0.296 36 T C -1.680 173.028 174.700 0.014 0.000 1.157 36 T CA -0.546 61.544 62.100 -0.016 0.000 1.025 36 T CB 1.743 70.587 68.868 -0.040 0.000 1.441 36 T HN 0.290 nan 8.240 nan 0.000 0.504 37 D N 0.647 121.057 120.400 0.016 0.000 2.387 37 D HA 0.592 5.231 4.640 -0.002 0.000 0.251 37 D C 1.438 177.787 176.300 0.081 0.000 1.141 37 D CA -0.052 53.980 54.000 0.053 0.000 0.987 37 D CB 0.492 41.339 40.800 0.079 0.000 1.116 37 D HN 0.596 nan 8.370 nan 0.000 0.491 38 A N 0.471 123.307 122.820 0.026 0.000 1.917 38 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 38 A C 1.984 179.587 177.584 0.033 0.000 1.182 38 A CA 1.992 54.026 52.037 -0.005 0.000 0.633 38 A CB -0.898 18.074 19.000 -0.047 0.000 0.819 38 A HN 0.680 nan 8.150 nan 0.000 0.448 39 K N -1.486 118.949 120.400 0.059 0.000 2.103 39 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 39 K C 1.888 178.499 176.600 0.019 0.000 1.048 39 K CA 1.852 58.154 56.287 0.026 0.000 0.930 39 K CB -0.239 32.258 32.500 -0.005 0.000 0.716 39 K HN 0.674 nan 8.250 nan 0.000 0.444 40 H N 0.137 119.235 119.070 0.048 0.000 2.395 40 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 40 H C 1.851 177.252 175.328 0.121 0.000 1.070 40 H CA 1.358 57.457 56.048 0.085 0.000 1.356 40 H CB 0.050 29.851 29.762 0.064 0.000 1.401 40 H HN 0.094 nan 8.280 nan 0.000 0.524 41 L N -0.406 120.944 121.223 0.211 0.000 2.056 41 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 41 L C 2.679 179.636 176.870 0.145 0.000 1.078 41 L CA 0.884 55.853 54.840 0.215 0.000 0.749 41 L CB -0.559 41.581 42.059 0.136 0.000 0.901 41 L HN 0.326 nan 8.230 nan 0.000 0.433 42 A N -0.393 122.459 122.820 0.052 0.000 1.908 42 A HA -0.307 4.011 4.320 -0.002 0.000 0.218 42 A C 2.115 179.707 177.584 0.014 0.000 1.181 42 A CA 2.059 54.084 52.037 -0.019 0.000 0.627 42 A CB -0.853 18.135 19.000 -0.020 0.000 0.818 42 A HN 0.476 nan 8.150 nan 0.000 0.445 43 H N -0.317 118.754 119.070 0.002 0.000 2.353 43 H HA 0.040 4.594 4.556 -0.002 0.000 0.300 43 H C 1.757 177.136 175.328 0.086 0.000 1.090 43 H CA 1.797 57.883 56.048 0.064 0.000 1.327 43 H CB -0.218 29.558 29.762 0.024 0.000 1.383 43 H HN 0.370 nan 8.280 nan 0.000 0.508 44 L N -0.564 120.695 121.223 0.059 0.000 2.141 44 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 44 L C 2.253 179.046 176.870 -0.128 0.000 1.094 44 L CA 0.758 55.592 54.840 -0.010 0.000 0.763 44 L CB -0.270 41.813 42.059 0.040 0.000 0.908 44 L HN 0.313 nan 8.230 nan 0.000 0.437 45 L N -0.057 121.066 121.223 -0.168 0.000 2.156 45 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 45 L C 2.396 179.048 176.870 -0.364 0.000 1.095 45 L CA 1.692 56.324 54.840 -0.346 0.000 0.770 45 L CB -0.402 41.396 42.059 -0.436 0.000 0.914 45 L HN 0.019 nan 8.230 nan 0.000 0.439 46 K N -0.780 119.428 120.400 -0.319 0.000 2.031 46 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 46 K C -0.353 175.927 176.600 -0.533 0.000 1.049 46 K CA 1.209 57.255 56.287 -0.402 0.000 0.939 46 K CB -0.195 32.007 32.500 -0.497 0.000 0.717 46 K HN 0.322 nan 8.250 nan 0.000 0.438 47 Y N 1.017 121.187 120.300 -0.218 0.000 2.334 47 Y HA 0.317 4.865 4.550 -0.003 0.000 0.336 47 Y C -0.723 175.102 175.900 -0.125 0.000 0.960 47 Y CA -1.348 56.645 58.100 -0.177 0.000 1.164 47 Y CB 1.337 39.630 38.460 -0.278 0.000 1.155 47 Y HN -0.026 nan 8.280 nan 0.000 0.478 48 D N 1.416 121.848 120.400 0.054 0.000 2.391 48 D HA 0.194 4.833 4.640 -0.002 0.000 0.245 48 D C 0.230 176.544 176.300 0.023 0.000 1.069 48 D CA -0.125 53.897 54.000 0.036 0.000 0.831 48 D CB 1.999 42.834 40.800 0.060 0.000 1.204 48 D HN 0.523 nan 8.370 nan 0.000 0.503 49 S N 1.812 117.517 115.700 0.009 0.000 2.442 49 S HA -0.078 4.391 4.470 -0.002 0.000 0.236 49 S C 1.738 176.293 174.600 -0.075 0.000 1.007 49 S CA 0.566 58.757 58.200 -0.014 0.000 0.965 49 S CB 0.392 63.592 63.200 0.000 0.000 0.773 49 S HN 0.471 nan 8.310 nan 0.000 0.504 50 V N -0.234 119.594 119.914 -0.142 0.000 2.908 50 V HA 0.107 4.226 4.120 -0.002 0.000 0.240 50 V C 0.900 176.701 176.094 -0.489 0.000 1.117 50 V CA 0.853 62.950 62.300 -0.338 0.000 1.133 50 V CB -0.312 31.225 31.823 -0.476 0.000 0.857 50 V HN 0.434 nan 8.190 nan 0.000 0.478 51 H N 0.189 119.211 119.070 -0.080 0.000 2.520 51 H HA 0.539 5.094 4.556 -0.002 0.000 0.284 51 H C 1.086 176.344 175.328 -0.117 0.000 1.037 51 H CA 0.583 56.546 56.048 -0.141 0.000 1.168 51 H CB 0.313 29.965 29.762 -0.183 0.000 1.497 51 H HN 0.506 nan 8.280 nan 0.000 0.547 52 G N 0.814 109.607 108.800 -0.012 0.000 2.725 52 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 52 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 52 G C -0.418 174.488 174.900 0.010 0.000 1.357 52 G CA -0.528 44.569 45.100 -0.006 0.000 0.866 52 G HN 0.219 nan 8.290 nan 0.000 0.548 53 I N 0.447 121.010 120.570 -0.011 0.000 2.416 53 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 53 I C 0.809 176.908 176.117 -0.031 0.000 1.051 53 I CA -0.454 60.806 61.300 -0.067 0.000 1.375 53 I CB 0.865 38.814 38.000 -0.084 0.000 1.407 53 I HN 0.463 nan 8.210 nan 0.000 0.516 54 F N 7.225 127.057 119.950 -0.197 0.000 2.608 54 F HA -0.026 4.500 4.527 -0.002 0.000 0.380 54 F C 1.622 177.357 175.800 -0.109 0.000 1.083 54 F CA -0.258 57.659 58.000 -0.138 0.000 1.266 54 F CB 0.643 39.535 39.000 -0.180 0.000 1.076 54 F HN 0.514 nan 8.300 nan 0.000 0.574 55 K N 3.926 123.983 120.400 -0.571 0.000 2.103 55 K HA 0.140 4.459 4.320 -0.002 0.000 0.204 55 K C 1.148 177.519 176.600 -0.382 0.000 1.052 55 K CA 0.782 56.836 56.287 -0.389 0.000 0.945 55 K CB -0.650 31.672 32.500 -0.296 0.000 0.722 55 K HN 0.648 nan 8.250 nan 0.000 0.443 56 G N 1.336 109.693 108.800 -0.739 0.000 2.712 56 G HA2 0.115 4.074 3.960 -0.002 0.000 0.258 56 G HA3 0.115 4.074 3.960 -0.002 0.000 0.258 56 G C -0.618 174.321 174.900 0.066 0.000 1.241 56 G CA -0.211 44.764 45.100 -0.208 0.000 0.923 56 G HN 0.412 nan 8.290 nan 0.000 0.548 57 S N -1.257 114.529 115.700 0.144 0.000 2.457 57 S HA 0.551 5.020 4.470 -0.002 0.000 0.289 57 S C -0.581 174.094 174.600 0.126 0.000 1.163 57 S CA -0.760 57.509 58.200 0.115 0.000 1.078 57 S CB 1.681 64.934 63.200 0.089 0.000 0.987 57 S HN 0.514 nan 8.310 nan 0.000 0.482 58 V N 3.564 123.522 119.914 0.074 0.000 2.409 58 V HA 0.540 4.659 4.120 -0.002 0.000 0.291 58 V C -0.017 176.080 176.094 0.006 0.000 1.020 58 V CA -0.571 61.733 62.300 0.007 0.000 0.848 58 V CB 1.165 32.943 31.823 -0.074 0.000 0.990 58 V HN 1.021 nan 8.190 nan 0.000 0.430 59 E N 3.698 123.900 120.200 0.004 0.000 2.199 59 E HA 0.780 5.129 4.350 -0.002 0.000 0.269 59 E C -0.761 175.833 176.600 -0.009 0.000 0.899 59 E CA -0.720 55.686 56.400 0.009 0.000 0.772 59 E CB 2.098 31.811 29.700 0.021 0.000 1.155 59 E HN 0.800 nan 8.360 nan 0.000 0.408 60 A N 4.113 126.930 122.820 -0.006 0.000 2.324 60 A HA 0.605 4.923 4.320 -0.002 0.000 0.330 60 A C -0.629 176.947 177.584 -0.014 0.000 1.165 60 A CA -0.585 51.442 52.037 -0.016 0.000 0.813 60 A CB 1.038 20.033 19.000 -0.009 0.000 1.197 60 A HN 0.676 nan 8.150 nan 0.000 0.484 61 K N 0.060 120.446 120.400 -0.024 0.000 2.208 61 K HA 0.302 4.620 4.320 -0.002 0.000 0.241 61 K C -0.296 176.287 176.600 -0.028 0.000 1.087 61 K CA -0.910 55.364 56.287 -0.022 0.000 0.883 61 K CB 0.893 33.378 32.500 -0.026 0.000 1.360 61 K HN 0.595 nan 8.250 nan 0.000 0.496 62 D N 1.113 121.496 120.400 -0.029 0.000 2.078 62 D HA -0.121 4.518 4.640 -0.002 0.000 0.193 62 D C 0.114 176.383 176.300 -0.052 0.000 0.990 62 D CA 1.704 55.686 54.000 -0.030 0.000 0.827 62 D CB 0.144 40.929 40.800 -0.025 0.000 0.975 62 D HN 0.392 nan 8.370 nan 0.000 0.451 63 D N -0.386 119.966 120.400 -0.080 0.000 2.720 63 D HA 0.158 4.797 4.640 -0.002 0.000 0.285 63 D C -0.276 175.910 176.300 -0.190 0.000 1.359 63 D CA 0.057 53.972 54.000 -0.140 0.000 0.818 63 D CB 0.856 41.564 40.800 -0.152 0.000 1.108 63 D HN 0.105 nan 8.370 nan 0.000 0.474 64 S N -0.204 115.415 115.700 -0.135 0.000 2.627 64 S HA 0.556 5.025 4.470 -0.002 0.000 0.268 64 S C -1.056 173.489 174.600 -0.091 0.000 1.130 64 S CA -1.050 57.071 58.200 -0.133 0.000 0.819 64 S CB 1.482 64.618 63.200 -0.107 0.000 1.100 64 S HN 0.164 nan 8.310 nan 0.000 0.465 65 I N -1.097 119.421 120.570 -0.087 0.000 2.689 65 I HA 0.911 5.080 4.170 -0.002 0.000 0.299 65 I C -1.377 174.723 176.117 -0.028 0.000 1.059 65 I CA -1.404 59.851 61.300 -0.074 0.000 1.055 65 I CB 2.159 40.077 38.000 -0.136 0.000 1.243 65 I HN 0.461 nan 8.210 nan 0.000 0.425 66 V N 5.546 125.457 119.914 -0.005 0.000 2.350 66 V HA 0.391 4.510 4.120 -0.002 0.000 0.285 66 V C -0.080 176.050 176.094 0.060 0.000 1.014 66 V CA -0.575 61.753 62.300 0.048 0.000 0.831 66 V CB 1.450 33.304 31.823 0.052 0.000 1.000 66 V HN 0.565 nan 8.190 nan 0.000 0.433 67 V N 3.980 123.959 119.914 0.109 0.000 2.357 67 V HA 0.429 4.548 4.120 -0.002 0.000 0.284 67 V C 0.102 176.407 176.094 0.351 0.000 1.018 67 V CA -0.624 61.745 62.300 0.115 0.000 0.841 67 V CB 1.191 32.922 31.823 -0.153 0.000 0.991 67 V HN 0.959 nan 8.190 nan 0.000 0.437 68 D N 4.541 125.131 120.400 0.317 0.000 2.697 68 D HA -0.201 4.438 4.640 -0.002 0.000 0.235 68 D C 1.391 177.850 176.300 0.265 0.000 1.167 68 D CA 1.626 55.826 54.000 0.332 0.000 0.656 68 D CB -1.044 40.065 40.800 0.513 0.000 1.025 68 D HN 1.380 nan 8.370 nan 0.000 0.419 69 G N -0.908 108.005 108.800 0.188 0.000 2.245 69 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.264 69 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.264 69 G C 0.312 175.304 174.900 0.155 0.000 0.985 69 G CA 0.680 45.865 45.100 0.141 0.000 0.625 69 G HN 0.365 nan 8.290 nan 0.000 0.536 70 K N 1.303 121.845 120.400 0.236 0.000 2.276 70 K HA 0.382 4.701 4.320 -0.002 0.000 0.285 70 K C 0.146 176.865 176.600 0.197 0.000 1.062 70 K CA -0.419 56.013 56.287 0.242 0.000 0.918 70 K CB 1.612 34.354 32.500 0.405 0.000 1.055 70 K HN 0.608 nan 8.250 nan 0.000 0.477 71 E N 4.117 124.397 120.200 0.132 0.000 2.194 71 E HA 0.202 4.551 4.350 -0.002 0.000 0.284 71 E C -0.796 175.860 176.600 0.094 0.000 1.035 71 E CA -0.359 56.094 56.400 0.089 0.000 0.836 71 E CB 0.457 30.190 29.700 0.055 0.000 1.070 71 E HN 0.419 nan 8.360 nan 0.000 0.401 72 I N 4.662 125.274 120.570 0.071 0.000 2.362 72 I HA 0.248 4.417 4.170 -0.002 0.000 0.289 72 I C -0.318 175.782 176.117 -0.027 0.000 0.994 72 I CA -1.193 60.149 61.300 0.069 0.000 1.158 72 I CB 1.506 39.573 38.000 0.111 0.000 1.315 72 I HN 0.333 nan 8.210 nan 0.000 0.451 73 K N 4.604 124.982 120.400 -0.037 0.000 2.412 73 K HA 0.304 4.623 4.320 -0.002 0.000 0.281 73 K C -0.691 175.703 176.600 -0.344 0.000 1.027 73 K CA 0.014 56.171 56.287 -0.218 0.000 0.989 73 K CB 0.703 33.095 32.500 -0.179 0.000 0.935 73 K HN 0.294 nan 8.250 nan 0.000 0.475 74 V N 5.280 124.890 119.914 -0.507 0.000 2.459 74 V HA 0.507 4.626 4.120 -0.002 0.000 0.295 74 V C -0.680 175.028 176.094 -0.644 0.000 1.029 74 V CA -0.664 61.388 62.300 -0.413 0.000 0.874 74 V CB 0.667 32.344 31.823 -0.243 0.000 0.985 74 V HN 0.497 nan 8.190 nan 0.000 0.438 75 F N 1.812 121.729 119.950 -0.056 0.000 2.611 75 F HA 0.788 5.314 4.527 -0.002 0.000 0.324 75 F C 0.378 176.161 175.800 -0.028 0.000 1.061 75 F CA -0.816 57.145 58.000 -0.065 0.000 0.954 75 F CB 2.214 41.134 39.000 -0.133 0.000 1.301 75 F HN 0.438 nan 8.300 nan 0.000 0.482 76 A N 1.468 124.401 122.820 0.187 0.000 3.176 76 A HA 0.406 4.725 4.320 -0.002 0.000 0.265 76 A C -0.966 176.674 177.584 0.093 0.000 0.936 76 A CA -0.419 51.686 52.037 0.113 0.000 1.033 76 A CB -0.098 18.941 19.000 0.066 0.000 1.158 76 A HN 0.472 nan 8.150 nan 0.000 0.485 77 Q N 1.224 121.078 119.800 0.090 0.000 2.368 77 Q HA 0.160 4.499 4.340 -0.002 0.000 0.256 77 Q C 0.905 176.951 176.000 0.075 0.000 0.980 77 Q CA -0.217 55.609 55.803 0.040 0.000 0.887 77 Q CB 1.697 30.405 28.738 -0.048 0.000 1.221 77 Q HN 0.817 nan 8.270 nan 0.000 0.458 78 K N 0.534 120.984 120.400 0.084 0.000 2.283 78 K HA -0.083 4.236 4.320 -0.002 0.000 0.202 78 K C 0.044 176.746 176.600 0.169 0.000 1.048 78 K CA 0.847 57.216 56.287 0.138 0.000 0.948 78 K CB 0.342 32.904 32.500 0.103 0.000 0.742 78 K HN 0.198 nan 8.250 nan 0.000 0.458 79 D N 2.056 122.494 120.400 0.062 0.000 2.359 79 D HA 0.125 4.764 4.640 -0.002 0.000 0.230 79 D C -1.542 174.689 176.300 -0.114 0.000 1.118 79 D CA -2.824 51.169 54.000 -0.013 0.000 0.844 79 D CB 1.591 42.372 40.800 -0.032 0.000 1.059 79 D HN -0.092 nan 8.370 nan 0.000 0.493 80 P HA -0.141 nan 4.420 nan 0.000 0.221 80 P C 0.899 178.024 177.300 -0.291 0.000 1.145 80 P CA 0.658 63.547 63.100 -0.352 0.000 0.795 80 P CB 0.352 31.553 31.700 -0.831 0.000 0.775 81 S N -0.149 115.403 115.700 -0.247 0.000 2.453 81 S HA -0.060 4.409 4.470 -0.002 0.000 0.231 81 S C 1.695 176.190 174.600 -0.175 0.000 1.005 81 S CA 0.810 58.901 58.200 -0.182 0.000 0.949 81 S CB -0.437 62.678 63.200 -0.142 0.000 0.774 81 S HN 0.248 nan 8.310 nan 0.000 0.510 82 Q N 0.517 120.202 119.800 -0.191 0.000 2.444 82 Q HA 0.239 4.578 4.340 -0.002 0.000 0.206 82 Q C 0.128 175.915 176.000 -0.356 0.000 0.948 82 Q CA 0.245 55.922 55.803 -0.210 0.000 0.946 82 Q CB -0.223 28.424 28.738 -0.152 0.000 1.027 82 Q HN 0.552 nan 8.270 nan 0.000 0.513 83 I N 4.069 124.356 120.570 -0.472 0.000 2.312 83 I HA 0.109 4.278 4.170 -0.002 0.000 0.291 83 I C -1.724 173.874 176.117 -0.866 0.000 1.031 83 I CA -1.858 58.906 61.300 -0.893 0.000 1.293 83 I CB 1.288 38.577 38.000 -1.185 0.000 1.403 83 I HN -0.201 nan 8.210 nan 0.000 0.484 84 P HA -0.007 nan 4.420 nan 0.000 0.228 84 P C 0.552 177.698 177.300 -0.256 0.000 1.748 84 P CA -0.064 62.777 63.100 -0.432 0.000 0.909 84 P CB -0.302 31.197 31.700 -0.335 0.000 1.882 85 W N 1.086 122.331 121.300 -0.091 0.000 2.321 85 W HA -0.165 4.494 4.660 -0.002 0.000 0.306 85 W C 2.515 179.033 176.519 -0.002 0.000 1.217 85 W CA 1.006 58.338 57.345 -0.021 0.000 1.257 85 W CB -1.411 28.052 29.460 0.005 0.000 1.145 85 W HN 0.165 nan 8.180 nan 0.000 0.509 86 G N 0.409 109.333 108.800 0.207 0.000 2.459 86 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 86 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 86 G C 1.083 176.036 174.900 0.088 0.000 1.183 86 G CA 1.491 46.665 45.100 0.123 0.000 0.776 86 G HN 0.160 nan 8.290 nan 0.000 0.552 87 D N 0.131 120.566 120.400 0.057 0.000 2.371 87 D HA 0.029 4.668 4.640 -0.002 0.000 0.221 87 D C 2.214 178.563 176.300 0.081 0.000 0.986 87 D CA 0.302 54.333 54.000 0.052 0.000 0.899 87 D CB 0.267 41.082 40.800 0.026 0.000 0.902 87 D HN 0.312 nan 8.370 nan 0.000 0.530 88 L N -0.731 120.563 121.223 0.119 0.000 2.554 88 L HA 0.187 4.526 4.340 -0.002 0.000 0.225 88 L C 1.420 178.377 176.870 0.144 0.000 1.104 88 L CA 0.259 55.194 54.840 0.157 0.000 0.866 88 L CB 0.271 42.471 42.059 0.235 0.000 1.047 88 L HN 0.038 nan 8.230 nan 0.000 0.468 89 G N 0.576 109.452 108.800 0.126 0.000 2.160 89 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 89 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 89 G C 0.141 175.102 174.900 0.103 0.000 1.022 89 G CA 0.009 45.168 45.100 0.098 0.000 0.741 89 G HN 0.076 nan 8.290 nan 0.000 0.508 90 V N 0.975 120.976 119.914 0.144 0.000 2.508 90 V HA 0.209 4.328 4.120 -0.002 0.000 0.281 90 V C 1.234 177.347 176.094 0.032 0.000 1.041 90 V CA 0.469 62.834 62.300 0.107 0.000 1.016 90 V CB 1.300 33.226 31.823 0.173 0.000 0.984 90 V HN 0.344 nan 8.190 nan 0.000 0.478 91 D N 3.068 123.464 120.400 -0.006 0.000 2.197 91 D HA 0.073 4.712 4.640 -0.002 0.000 0.212 91 D C 0.291 176.543 176.300 -0.080 0.000 0.963 91 D CA 1.081 55.065 54.000 -0.027 0.000 0.864 91 D CB 0.612 41.401 40.800 -0.018 0.000 1.009 91 D HN 0.378 nan 8.370 nan 0.000 0.479 92 V N 1.395 121.237 119.914 -0.120 0.000 2.656 92 V HA 0.363 4.482 4.120 -0.002 0.000 0.307 92 V C -0.138 175.760 176.094 -0.327 0.000 1.051 92 V CA -0.817 61.369 62.300 -0.189 0.000 0.893 92 V CB 2.861 34.598 31.823 -0.143 0.000 0.999 92 V HN -0.221 nan 8.190 nan 0.000 0.426 93 V N 5.100 124.738 119.914 -0.461 0.000 2.459 93 V HA 0.464 4.583 4.120 -0.002 0.000 0.295 93 V C -0.310 175.465 176.094 -0.532 0.000 1.029 93 V CA -0.568 61.304 62.300 -0.712 0.000 0.874 93 V CB 1.905 33.010 31.823 -1.197 0.000 0.985 93 V HN 0.602 nan 8.190 nan 0.000 0.438 94 I N 4.238 124.521 120.570 -0.478 0.000 2.291 94 I HA 0.293 4.462 4.170 -0.002 0.000 0.292 94 I C 0.492 176.457 176.117 -0.254 0.000 1.064 94 I CA -0.330 60.734 61.300 -0.392 0.000 1.269 94 I CB 0.922 38.602 38.000 -0.533 0.000 1.418 94 I HN 0.580 nan 8.210 nan 0.000 0.485 95 E N 6.423 126.517 120.200 -0.176 0.000 1.941 95 E HA 0.390 4.738 4.350 -0.002 0.000 0.275 95 E C 0.037 176.681 176.600 0.073 0.000 1.113 95 E CA -0.196 56.205 56.400 0.001 0.000 0.878 95 E CB 0.759 30.513 29.700 0.090 0.000 1.070 95 E HN 0.619 nan 8.360 nan 0.000 0.399 96 A N 3.258 126.144 122.820 0.109 0.000 2.643 96 A HA 0.107 4.426 4.320 -0.002 0.000 0.295 96 A C 1.230 178.890 177.584 0.126 0.000 1.065 96 A CA 0.184 52.288 52.037 0.111 0.000 0.986 96 A CB -0.162 18.902 19.000 0.106 0.000 1.212 96 A HN 0.485 nan 8.150 nan 0.000 0.516 97 T N -4.624 110.014 114.554 0.141 0.000 3.054 97 T HA 0.349 4.698 4.350 -0.002 0.000 0.259 97 T C 1.652 176.341 174.700 -0.018 0.000 1.092 97 T CA 1.294 63.442 62.100 0.081 0.000 1.121 97 T CB 0.021 68.936 68.868 0.078 0.000 0.912 97 T HN 1.683 nan 8.240 nan 0.000 0.489 98 G N 0.702 109.492 108.800 -0.018 0.000 2.199 98 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.254 98 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.254 98 G C 0.873 175.697 174.900 -0.127 0.000 0.982 98 G CA 0.564 45.635 45.100 -0.048 0.000 0.632 98 G HN 1.500 nan 8.290 nan 0.000 0.529 99 V N -3.408 116.327 119.914 -0.298 0.000 3.528 99 V HA 0.686 4.805 4.120 -0.002 0.000 0.294 99 V C 0.864 176.669 176.094 -0.482 0.000 1.404 99 V CA 0.265 62.298 62.300 -0.444 0.000 1.065 99 V CB -0.335 31.114 31.823 -0.623 0.000 0.904 99 V HN 0.292 nan 8.190 nan 0.000 0.435 100 F N 0.723 120.704 119.950 0.052 0.000 2.928 100 F HA 0.567 5.093 4.527 -0.002 0.000 0.337 100 F C 1.591 177.421 175.800 0.051 0.000 1.259 100 F CA -1.011 57.020 58.000 0.053 0.000 1.267 100 F CB 0.082 39.131 39.000 0.082 0.000 0.986 100 F HN -0.026 nan 8.300 nan 0.000 0.507 101 R N 0.339 120.929 120.500 0.149 0.000 2.307 101 R HA -0.013 4.326 4.340 -0.002 0.000 0.199 101 R C -0.080 176.276 176.300 0.093 0.000 1.000 101 R CA 0.416 56.578 56.100 0.103 0.000 1.023 101 R CB -0.420 29.912 30.300 0.054 0.000 0.908 101 R HN 0.473 nan 8.270 nan 0.000 0.473 102 D N -0.842 119.624 120.400 0.110 0.000 2.313 102 D HA 0.026 4.665 4.640 -0.002 0.000 0.247 102 D C 0.846 177.193 176.300 0.078 0.000 1.094 102 D CA -0.644 53.404 54.000 0.081 0.000 0.925 102 D CB 0.919 41.766 40.800 0.079 0.000 1.188 102 D HN -0.248 nan 8.370 nan 0.000 0.430 103 R N 0.608 121.139 120.500 0.052 0.000 2.073 103 R HA -0.219 4.120 4.340 -0.002 0.000 0.234 103 R C 1.880 178.199 176.300 0.031 0.000 1.134 103 R CA 1.922 58.047 56.100 0.041 0.000 0.952 103 R CB -0.195 30.123 30.300 0.030 0.000 0.850 103 R HN 0.832 nan 8.270 nan 0.000 0.433 104 E N -0.444 119.771 120.200 0.026 0.000 2.153 104 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 104 E C 1.440 178.029 176.600 -0.018 0.000 0.988 104 E CA 1.108 57.511 56.400 0.006 0.000 0.811 104 E CB -0.239 29.466 29.700 0.008 0.000 0.746 104 E HN 0.332 nan 8.360 nan 0.000 0.466 105 N N 1.040 119.743 118.700 0.004 0.000 2.207 105 N HA -0.003 4.736 4.740 -0.002 0.000 0.182 105 N C 1.900 177.328 175.510 -0.136 0.000 1.020 105 N CA 1.289 54.297 53.050 -0.070 0.000 0.858 105 N CB -0.144 38.416 38.487 0.122 0.000 0.991 105 N HN 0.309 nan 8.380 nan 0.000 0.427 106 A N 1.045 123.875 122.820 0.017 0.000 1.972 106 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 106 A C 2.255 179.864 177.584 0.042 0.000 1.169 106 A CA 1.848 53.932 52.037 0.080 0.000 0.635 106 A CB -0.608 18.462 19.000 0.117 0.000 0.810 106 A HN 0.430 nan 8.150 nan 0.000 0.446 107 S N -0.327 115.373 115.700 0.001 0.000 2.555 107 S HA -0.047 4.422 4.470 -0.002 0.000 0.230 107 S C 1.552 176.133 174.600 -0.032 0.000 0.978 107 S CA 1.033 59.234 58.200 0.003 0.000 0.934 107 S CB -0.230 62.973 63.200 0.003 0.000 0.766 107 S HN 0.613 nan 8.310 nan 0.000 0.533 108 K N 0.680 121.005 120.400 -0.125 0.000 2.097 108 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 108 K C 1.930 178.469 176.600 -0.100 0.000 1.050 108 K CA 1.308 57.494 56.287 -0.169 0.000 0.938 108 K CB -0.325 31.985 32.500 -0.317 0.000 0.718 108 K HN 0.499 nan 8.250 nan 0.000 0.442 109 H N 0.967 120.054 119.070 0.028 0.000 2.422 109 H HA -0.097 4.458 4.556 -0.002 0.000 0.298 109 H C 2.137 177.516 175.328 0.086 0.000 1.098 109 H CA 1.139 57.258 56.048 0.119 0.000 1.315 109 H CB -0.145 29.592 29.762 -0.042 0.000 1.382 109 H HN 0.157 nan 8.280 nan 0.000 0.523 110 L N 0.413 121.713 121.223 0.128 0.000 2.027 110 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 110 L C 2.177 179.089 176.870 0.070 0.000 1.074 110 L CA 1.036 55.921 54.840 0.076 0.000 0.745 110 L CB -0.527 41.558 42.059 0.044 0.000 0.898 110 L HN 0.184 nan 8.230 nan 0.000 0.433 111 Q N 0.198 120.025 119.800 0.045 0.000 2.561 111 Q HA -0.066 4.273 4.340 -0.002 0.000 0.217 111 Q C 1.644 177.666 176.000 0.037 0.000 0.980 111 Q CA 0.757 56.574 55.803 0.023 0.000 0.927 111 Q CB -0.143 28.591 28.738 -0.008 0.000 0.980 111 Q HN 0.573 nan 8.270 nan 0.000 0.525 112 G N -1.050 107.810 108.800 0.099 0.000 3.192 112 G HA2 0.355 4.314 3.960 -0.002 0.000 0.239 112 G HA3 0.355 4.314 3.960 -0.002 0.000 0.239 112 G C 0.776 175.772 174.900 0.160 0.000 1.084 112 G CA 0.183 45.356 45.100 0.121 0.000 0.784 112 G HN 0.390 nan 8.290 nan 0.000 0.540 113 G N -1.148 107.736 108.800 0.141 0.000 2.192 113 G HA2 0.190 4.149 3.960 -0.002 0.000 0.193 113 G HA3 0.190 4.149 3.960 -0.002 0.000 0.193 113 G C 0.493 175.466 174.900 0.122 0.000 0.999 113 G CA 0.044 45.219 45.100 0.124 0.000 0.659 113 G HN 1.232 nan 8.290 nan 0.000 0.503 114 A N 0.269 123.162 122.820 0.121 0.000 2.354 114 A HA 0.727 5.046 4.320 -0.002 0.000 0.269 114 A C 1.152 178.737 177.584 0.002 0.000 1.109 114 A CA 0.752 52.795 52.037 0.011 0.000 0.800 114 A CB 0.498 19.424 19.000 -0.124 0.000 1.045 114 A HN 0.307 nan 8.150 nan 0.000 0.489 115 K N 0.448 120.837 120.400 -0.019 0.000 2.262 115 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 115 K C -0.101 176.493 176.600 -0.009 0.000 1.049 115 K CA 1.019 57.302 56.287 -0.006 0.000 0.979 115 K CB 0.111 32.608 32.500 -0.005 0.000 0.773 115 K HN 0.646 nan 8.250 nan 0.000 0.474 116 K N 0.483 120.857 120.400 -0.043 0.000 2.546 116 K HA 0.350 4.669 4.320 -0.002 0.000 0.264 116 K C -1.603 174.934 176.600 -0.105 0.000 0.937 116 K CA -0.601 55.662 56.287 -0.039 0.000 0.833 116 K CB 3.075 35.565 32.500 -0.017 0.000 1.378 116 K HN -0.263 nan 8.250 nan 0.000 0.432 117 V N 3.371 123.237 119.914 -0.079 0.000 2.540 117 V HA 0.506 4.625 4.120 -0.002 0.000 0.302 117 V C -0.525 175.507 176.094 -0.104 0.000 1.035 117 V CA -0.788 61.437 62.300 -0.125 0.000 0.873 117 V CB 1.656 33.451 31.823 -0.047 0.000 0.992 117 V HN 0.610 nan 8.190 nan 0.000 0.428 118 I N 5.386 125.862 120.570 -0.156 0.000 2.355 118 I HA 0.446 4.615 4.170 -0.002 0.000 0.288 118 I C -0.412 175.650 176.117 -0.093 0.000 0.999 118 I CA -0.359 60.861 61.300 -0.133 0.000 1.163 118 I CB 1.586 39.469 38.000 -0.195 0.000 1.316 118 I HN 0.430 nan 8.210 nan 0.000 0.454 119 I N 5.705 126.259 120.570 -0.026 0.000 2.337 119 I HA 0.056 4.225 4.170 -0.002 0.000 0.291 119 I C 1.161 177.315 176.117 0.062 0.000 1.046 119 I CA -0.199 61.118 61.300 0.028 0.000 1.324 119 I CB 1.224 39.255 38.000 0.053 0.000 1.409 119 I HN 0.619 nan 8.210 nan 0.000 0.494 120 T N 3.246 117.855 114.554 0.091 0.000 3.953 120 T HA 0.541 4.890 4.350 -0.002 0.000 0.236 120 T C 0.121 174.929 174.700 0.181 0.000 0.861 120 T CA -0.295 61.941 62.100 0.226 0.000 0.909 120 T CB -0.489 68.515 68.868 0.227 0.000 1.240 120 T HN 0.743 nan 8.240 nan 0.000 0.683 121 A N 0.889 123.793 122.820 0.141 0.000 2.522 121 A HA 0.675 4.993 4.320 -0.002 0.000 0.291 121 A C -3.255 174.363 177.584 0.057 0.000 1.039 121 A CA -1.627 50.443 52.037 0.056 0.000 0.643 121 A CB 0.219 19.226 19.000 0.012 0.000 1.310 121 A HN 0.237 nan 8.150 nan 0.000 0.436 122 P HA 0.485 nan 4.420 nan 0.000 0.269 122 P C -0.352 176.964 177.300 0.026 0.000 1.209 122 P CA 0.543 63.659 63.100 0.027 0.000 0.776 122 P CB 1.107 32.814 31.700 0.012 0.000 0.876 123 A N 2.463 125.298 122.820 0.025 0.000 2.485 123 A HA 0.649 4.968 4.320 -0.002 0.000 0.292 123 A C -0.995 176.602 177.584 0.021 0.000 1.147 123 A CA -0.689 51.364 52.037 0.028 0.000 0.750 123 A CB 1.328 20.349 19.000 0.034 0.000 1.331 123 A HN 0.385 nan 8.150 nan 0.000 0.419 124 K N 1.107 121.522 120.400 0.024 0.000 2.367 124 K HA 0.461 4.780 4.320 -0.002 0.000 0.263 124 K C -0.737 175.875 176.600 0.020 0.000 1.000 124 K CA -0.289 56.010 56.287 0.020 0.000 0.891 124 K CB 0.512 33.024 32.500 0.021 0.000 1.117 124 K HN 0.767 nan 8.250 nan 0.000 0.443 125 N N 0.995 119.703 118.700 0.014 0.000 2.862 125 N HA -0.128 4.611 4.740 -0.002 0.000 0.248 125 N C -2.643 172.874 175.510 0.011 0.000 1.116 125 N CA -0.203 52.854 53.050 0.012 0.000 0.727 125 N CB -0.807 37.690 38.487 0.017 0.000 1.083 125 N HN 0.425 nan 8.380 nan 0.000 0.555 126 P HA 0.148 nan 4.420 nan 0.000 0.277 126 P C -0.036 177.251 177.300 -0.022 0.000 1.271 126 P CA -0.109 62.992 63.100 0.001 0.000 0.795 126 P CB 0.784 32.482 31.700 -0.003 0.000 1.101 127 D N -0.532 119.852 120.400 -0.027 0.000 2.224 127 D HA 0.078 4.717 4.640 -0.002 0.000 0.205 127 D C 0.791 176.930 176.300 -0.267 0.000 0.965 127 D CA 1.330 55.289 54.000 -0.067 0.000 0.852 127 D CB 0.343 41.164 40.800 0.035 0.000 0.947 127 D HN 0.318 nan 8.370 nan 0.000 0.494 128 I N -0.652 119.781 120.570 -0.227 0.000 2.746 128 I HA 0.028 4.197 4.170 -0.002 0.000 0.290 128 I C -1.593 174.462 176.117 -0.104 0.000 1.600 128 I CA -0.206 60.943 61.300 -0.251 0.000 1.019 128 I CB 2.181 39.877 38.000 -0.505 0.000 1.426 128 I HN -0.364 nan 8.210 nan 0.000 0.460 129 T N 5.984 120.499 114.554 -0.065 0.000 2.758 129 T HA 0.587 4.936 4.350 -0.002 0.000 0.285 129 T C -0.736 173.949 174.700 -0.025 0.000 0.981 129 T CA -0.318 61.763 62.100 -0.031 0.000 0.965 129 T CB 1.454 70.314 68.868 -0.014 0.000 0.927 129 T HN 0.264 nan 8.240 nan 0.000 0.448 130 V N 4.162 124.056 119.914 -0.034 0.000 2.555 130 V HA 0.580 4.699 4.120 -0.002 0.000 0.302 130 V C -0.443 175.615 176.094 -0.060 0.000 1.038 130 V CA -0.724 61.549 62.300 -0.046 0.000 0.887 130 V CB 2.186 33.964 31.823 -0.075 0.000 0.991 130 V HN 0.642 nan 8.190 nan 0.000 0.434 131 V N 5.683 125.563 119.914 -0.058 0.000 2.409 131 V HA 0.392 4.511 4.120 -0.002 0.000 0.290 131 V C -0.044 175.995 176.094 -0.092 0.000 1.017 131 V CA -0.537 61.727 62.300 -0.060 0.000 0.841 131 V CB 1.694 33.504 31.823 -0.021 0.000 1.003 131 V HN 0.666 nan 8.190 nan 0.000 0.426 132 L N 4.675 125.816 121.223 -0.138 0.000 2.540 132 L HA 0.337 4.676 4.340 -0.002 0.000 0.276 132 L C 1.466 178.266 176.870 -0.117 0.000 1.212 132 L CA 1.440 56.182 54.840 -0.164 0.000 0.893 132 L CB 0.277 42.232 42.059 -0.174 0.000 1.138 132 L HN 1.005 nan 8.230 nan 0.000 0.491 133 G N 2.387 111.149 108.800 -0.063 0.000 2.175 133 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 133 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 133 G C 0.376 175.361 174.900 0.141 0.000 0.982 133 G CA 0.188 45.296 45.100 0.014 0.000 0.641 133 G HN 0.476 nan 8.290 nan 0.000 0.527 134 V N 0.038 119.984 119.914 0.053 0.000 3.102 134 V HA 0.262 4.381 4.120 -0.002 0.000 0.225 134 V C 1.225 177.339 176.094 0.035 0.000 1.301 134 V CA 1.487 63.821 62.300 0.057 0.000 1.308 134 V CB 0.580 32.424 31.823 0.034 0.000 1.129 134 V HN 0.704 nan 8.190 nan 0.000 0.502 135 N N 0.294 119.000 118.700 0.010 0.000 2.381 135 N HA -0.025 4.714 4.740 -0.002 0.000 0.257 135 N C 1.056 176.575 175.510 0.016 0.000 1.409 135 N CA 0.418 53.480 53.050 0.021 0.000 0.836 135 N CB -0.080 38.422 38.487 0.025 0.000 1.384 135 N HN 0.513 nan 8.380 nan 0.000 0.490 136 E N 1.443 121.611 120.200 -0.052 0.000 2.265 136 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 136 E C 0.952 177.597 176.600 0.074 0.000 0.996 136 E CA 1.077 57.401 56.400 -0.126 0.000 0.832 136 E CB -0.092 29.276 29.700 -0.553 0.000 0.756 136 E HN 0.618 nan 8.360 nan 0.000 0.491 137 E N 2.200 122.458 120.200 0.097 0.000 2.274 137 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 137 E C 1.212 177.918 176.600 0.177 0.000 0.996 137 E CA 0.599 57.105 56.400 0.177 0.000 0.840 137 E CB -0.367 29.407 29.700 0.124 0.000 0.772 137 E HN 0.287 nan 8.360 nan 0.000 0.491 138 K N 0.383 120.879 120.400 0.160 0.000 2.551 138 K HA -0.026 4.293 4.320 -0.002 0.000 0.192 138 K C -0.085 176.676 176.600 0.267 0.000 1.027 138 K CA -0.134 56.250 56.287 0.161 0.000 1.059 138 K CB -0.277 32.295 32.500 0.120 0.000 0.831 138 K HN 0.124 nan 8.250 nan 0.000 0.508 139 Y N 1.660 122.072 120.300 0.186 0.000 2.316 139 Y HA 0.190 4.739 4.550 -0.002 0.000 0.331 139 Y C -0.626 175.335 175.900 0.101 0.000 1.083 139 Y CA -1.412 56.848 58.100 0.267 0.000 1.206 139 Y CB 0.568 39.181 38.460 0.255 0.000 1.195 139 Y HN -0.123 nan 8.280 nan 0.000 0.497 140 N N 8.060 126.242 118.700 -0.863 0.000 2.524 140 N HA 0.404 5.143 4.740 -0.002 0.000 0.261 140 N C -2.356 172.462 175.510 -1.153 0.000 0.998 140 N CA -2.392 50.101 53.050 -0.927 0.000 0.915 140 N CB 1.960 40.021 38.487 -0.710 0.000 1.187 140 N HN 0.298 nan 8.380 nan 0.000 0.507 141 P HA -0.292 nan 4.420 nan 0.000 0.218 141 P C 0.557 177.680 177.300 -0.295 0.000 1.165 141 P CA 2.241 65.040 63.100 -0.500 0.000 0.922 141 P CB 0.140 31.693 31.700 -0.245 0.000 0.794 142 K N -0.650 119.586 120.400 -0.273 0.000 2.365 142 K HA -0.048 4.271 4.320 -0.002 0.000 0.199 142 K C 1.631 178.125 176.600 -0.178 0.000 1.045 142 K CA 1.270 57.450 56.287 -0.177 0.000 0.962 142 K CB -0.323 32.092 32.500 -0.142 0.000 0.759 142 K HN 0.233 nan 8.250 nan 0.000 0.469 143 E N 0.328 120.344 120.200 -0.308 0.000 2.389 143 E HA 0.055 4.404 4.350 -0.002 0.000 0.199 143 E C -0.310 176.255 176.600 -0.059 0.000 0.978 143 E CA 0.083 56.338 56.400 -0.242 0.000 0.912 143 E CB 0.358 29.837 29.700 -0.367 0.000 0.907 143 E HN 0.482 nan 8.360 nan 0.000 0.494 144 H N 0.380 119.408 119.070 -0.070 0.000 2.551 144 H HA 0.321 4.876 4.556 -0.002 0.000 0.321 144 H C 0.271 175.670 175.328 0.119 0.000 1.028 144 H CA -0.684 55.395 56.048 0.052 0.000 1.215 144 H CB 0.921 30.773 29.762 0.150 0.000 1.414 144 H HN -0.018 nan 8.280 nan 0.000 0.480 145 N N 2.617 121.436 118.700 0.198 0.000 2.317 145 N HA 0.111 4.850 4.740 -0.002 0.000 0.199 145 N C -0.139 175.423 175.510 0.086 0.000 1.145 145 N CA 0.372 53.495 53.050 0.122 0.000 0.882 145 N CB 1.763 40.292 38.487 0.071 0.000 1.113 145 N HN 0.468 nan 8.380 nan 0.000 0.486 146 I N 2.243 122.862 120.570 0.083 0.000 2.371 146 I HA 0.325 4.494 4.170 -0.002 0.000 0.282 146 I C -0.950 175.186 176.117 0.032 0.000 1.031 146 I CA -0.554 60.773 61.300 0.045 0.000 1.180 146 I CB 0.823 38.847 38.000 0.041 0.000 1.336 146 I HN -0.241 nan 8.210 nan 0.000 0.467 147 I N 4.851 125.426 120.570 0.009 0.000 2.377 147 I HA 0.280 4.449 4.170 -0.002 0.000 0.293 147 I C 0.359 176.458 176.117 -0.029 0.000 0.987 147 I CA -0.118 61.170 61.300 -0.018 0.000 1.185 147 I CB 1.915 39.880 38.000 -0.059 0.000 1.341 147 I HN 0.385 nan 8.210 nan 0.000 0.455 148 S N 4.555 120.242 115.700 -0.022 0.000 2.462 148 S HA 0.306 4.775 4.470 -0.002 0.000 0.294 148 S C 0.434 175.031 174.600 -0.005 0.000 1.144 148 S CA -0.593 57.607 58.200 0.001 0.000 1.088 148 S CB 0.490 63.699 63.200 0.015 0.000 1.009 148 S HN 0.740 nan 8.310 nan 0.000 0.484 149 N N 3.324 122.037 118.700 0.022 0.000 2.295 149 N HA 0.251 4.990 4.740 -0.002 0.000 0.221 149 N C 0.695 176.288 175.510 0.139 0.000 1.129 149 N CA 0.457 53.505 53.050 -0.002 0.000 0.836 149 N CB -0.182 38.222 38.487 -0.137 0.000 1.040 149 N HN 0.893 nan 8.380 nan 0.000 0.494 150 A N 0.442 123.338 122.820 0.128 0.000 5.949 150 A HA -0.251 4.068 4.320 -0.002 0.000 0.275 150 A C 0.273 177.972 177.584 0.192 0.000 2.055 150 A CA 0.874 52.987 52.037 0.126 0.000 0.713 150 A CB -1.889 17.165 19.000 0.089 0.000 1.146 150 A HN 0.617 nan 8.150 nan 0.000 0.370 151 S N -1.559 114.207 115.700 0.110 0.000 2.718 151 S HA 0.517 4.986 4.470 -0.002 0.000 0.300 151 S C 1.434 176.060 174.600 0.044 0.000 1.117 151 S CA 0.225 58.413 58.200 -0.020 0.000 1.002 151 S CB 0.939 64.118 63.200 -0.036 0.000 1.092 151 S HN 2.360 nan 8.310 nan 0.000 0.542 152 C N -0.040 119.187 119.300 -0.122 0.000 2.429 152 C HA -0.024 4.435 4.460 -0.002 0.000 0.277 152 C C 2.557 177.614 174.990 0.112 0.000 1.262 152 C CA 1.289 60.407 59.018 0.166 0.000 1.733 152 C CB -2.329 25.573 27.740 0.271 0.000 2.010 152 C HN 0.903 nan 8.230 nan 0.000 0.483 153 T N 1.491 116.109 114.554 0.107 0.000 2.720 153 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 153 T C 1.840 176.439 174.700 -0.168 0.000 1.037 153 T CA 2.453 64.490 62.100 -0.104 0.000 1.144 153 T CB -0.754 68.161 68.868 0.078 0.000 0.864 153 T HN 0.720 nan 8.240 nan 0.000 0.444 154 T N 2.357 116.883 114.554 -0.047 0.000 2.788 154 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 154 T C 1.884 176.566 174.700 -0.030 0.000 1.044 154 T CA 0.770 62.853 62.100 -0.028 0.000 1.139 154 T CB -0.293 68.584 68.868 0.015 0.000 0.867 154 T HN 0.407 nan 8.240 nan 0.000 0.454 155 N N 0.214 118.912 118.700 -0.002 0.000 2.459 155 N HA -0.042 4.697 4.740 -0.002 0.000 0.181 155 N C 1.924 177.401 175.510 -0.055 0.000 1.046 155 N CA 0.540 53.593 53.050 0.005 0.000 0.904 155 N CB -0.127 38.413 38.487 0.088 0.000 0.964 155 N HN 0.394 nan 8.380 nan 0.000 0.444 156 C N -0.066 119.118 119.300 -0.193 0.000 2.541 156 C HA 0.166 4.625 4.460 -0.002 0.000 0.284 156 C C 2.603 177.529 174.990 -0.107 0.000 1.341 156 C CA -0.207 58.673 59.018 -0.230 0.000 1.732 156 C CB -0.980 26.336 27.740 -0.706 0.000 2.126 156 C HN 0.319 nan 8.230 nan 0.000 0.505 157 L N 2.566 123.711 121.223 -0.131 0.000 1.994 157 L HA 0.109 4.447 4.340 -0.002 0.000 0.208 157 L C 2.644 179.523 176.870 0.015 0.000 1.071 157 L CA 2.845 57.656 54.840 -0.047 0.000 0.745 157 L CB -1.128 40.893 42.059 -0.063 0.000 0.892 157 L HN 0.370 nan 8.230 nan 0.000 0.431 158 A N 0.061 122.886 122.820 0.007 0.000 1.873 158 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 158 A C 0.227 177.850 177.584 0.065 0.000 1.193 158 A CA 2.293 54.348 52.037 0.031 0.000 0.629 158 A CB -2.208 16.803 19.000 0.019 0.000 0.826 158 A HN 0.476 nan 8.150 nan 0.000 0.447 159 P HA -0.109 nan 4.420 nan 0.000 0.215 159 P C 1.566 178.975 177.300 0.181 0.000 1.153 159 P CA 1.456 64.642 63.100 0.144 0.000 0.853 159 P CB -0.261 31.528 31.700 0.149 0.000 0.788 160 C N -1.258 118.185 119.300 0.239 0.000 2.432 160 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 160 C C 2.775 177.934 174.990 0.282 0.000 1.249 160 C CA 0.597 59.865 59.018 0.415 0.000 1.725 160 C CB -1.577 26.404 27.740 0.401 0.000 2.028 160 C HN 0.115 nan 8.230 nan 0.000 0.477 161 V N 1.190 121.203 119.914 0.166 0.000 2.626 161 V HA -0.191 3.928 4.120 -0.002 0.000 0.252 161 V C 2.528 178.658 176.094 0.061 0.000 1.067 161 V CA 2.214 64.584 62.300 0.117 0.000 1.081 161 V CB -0.592 31.276 31.823 0.076 0.000 0.686 161 V HN 0.628 nan 8.190 nan 0.000 0.468 162 K N -0.600 119.823 120.400 0.038 0.000 2.057 162 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 162 K C 1.959 178.501 176.600 -0.096 0.000 1.049 162 K CA 1.997 58.277 56.287 -0.011 0.000 0.931 162 K CB -0.169 32.339 32.500 0.014 0.000 0.714 162 K HN 0.397 nan 8.250 nan 0.000 0.440 163 V N 1.772 121.581 119.914 -0.176 0.000 2.343 163 V HA -0.242 3.876 4.120 -0.002 0.000 0.247 163 V C 2.310 178.202 176.094 -0.337 0.000 1.051 163 V CA 1.606 63.658 62.300 -0.412 0.000 1.036 163 V CB -0.360 30.892 31.823 -0.953 0.000 0.654 163 V HN 0.328 nan 8.190 nan 0.000 0.451 164 L N 0.135 121.282 121.223 -0.127 0.000 2.093 164 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 164 L C 2.403 179.312 176.870 0.065 0.000 1.085 164 L CA 1.866 56.766 54.840 0.100 0.000 0.755 164 L CB -0.683 41.532 42.059 0.261 0.000 0.904 164 L HN 0.413 nan 8.230 nan 0.000 0.435 165 N N 0.320 119.026 118.700 0.009 0.000 2.135 165 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 165 N C 1.736 177.209 175.510 -0.062 0.000 1.027 165 N CA 1.272 54.325 53.050 0.006 0.000 0.849 165 N CB 0.079 38.571 38.487 0.007 0.000 1.002 165 N HN 0.272 nan 8.380 nan 0.000 0.425 166 E N -0.586 119.540 120.200 -0.123 0.000 2.204 166 E HA -0.088 4.261 4.350 -0.002 0.000 0.194 166 E C 1.534 177.989 176.600 -0.243 0.000 0.989 166 E CA 0.957 57.262 56.400 -0.159 0.000 0.824 166 E CB -0.058 29.538 29.700 -0.172 0.000 0.756 166 E HN 0.498 nan 8.360 nan 0.000 0.477 167 A N 0.071 122.658 122.820 -0.388 0.000 1.956 167 A HA 0.060 4.379 4.320 -0.002 0.000 0.212 167 A C 1.360 178.486 177.584 -0.762 0.000 1.188 167 A CA 0.593 52.204 52.037 -0.711 0.000 0.675 167 A CB 0.072 18.383 19.000 -1.150 0.000 0.845 167 A HN 0.166 nan 8.150 nan 0.000 0.455 168 F N -1.246 118.689 119.950 -0.024 0.000 2.834 168 F HA 0.447 4.973 4.527 -0.002 0.000 0.332 168 F C 1.167 176.969 175.800 0.003 0.000 1.056 168 F CA -0.147 57.851 58.000 -0.002 0.000 1.178 168 F CB 0.139 39.149 39.000 0.017 0.000 1.037 168 F HN 0.288 nan 8.300 nan 0.000 0.580 169 G N 2.158 111.037 108.800 0.130 0.000 3.115 169 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.291 169 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.291 169 G C -0.692 174.271 174.900 0.105 0.000 1.012 169 G CA -0.568 44.584 45.100 0.087 0.000 0.929 169 G HN 0.096 nan 8.290 nan 0.000 0.413 170 V N 2.913 122.881 119.914 0.090 0.000 2.470 170 V HA 0.212 4.331 4.120 -0.002 0.000 0.276 170 V C 1.363 177.496 176.094 0.066 0.000 1.040 170 V CA 0.768 63.120 62.300 0.087 0.000 1.008 170 V CB 1.273 33.146 31.823 0.084 0.000 0.990 170 V HN 0.871 nan 8.190 nan 0.000 0.477 171 E N 3.846 124.085 120.200 0.064 0.000 2.127 171 E HA 0.122 4.471 4.350 -0.002 0.000 0.191 171 E C 0.181 176.813 176.600 0.052 0.000 0.964 171 E CA 0.415 56.846 56.400 0.052 0.000 0.832 171 E CB 0.388 30.116 29.700 0.048 0.000 0.790 171 E HN 0.800 nan 8.360 nan 0.000 0.465 172 K N -0.722 119.715 120.400 0.061 0.000 2.625 172 K HA 0.666 4.985 4.320 -0.002 0.000 0.284 172 K C -0.695 175.956 176.600 0.084 0.000 0.984 172 K CA -0.988 55.340 56.287 0.068 0.000 0.865 172 K CB 1.981 34.520 32.500 0.064 0.000 1.468 172 K HN 0.061 nan 8.250 nan 0.000 0.407 173 G N 0.182 109.043 108.800 0.101 0.000 2.559 173 G HA2 0.517 4.476 3.960 -0.002 0.000 0.291 173 G HA3 0.517 4.476 3.960 -0.002 0.000 0.291 173 G C -2.540 172.468 174.900 0.180 0.000 1.424 173 G CA -0.695 44.481 45.100 0.127 0.000 0.786 173 G HN 0.507 nan 8.290 nan 0.000 0.485 174 Y N 0.152 120.480 120.300 0.047 0.000 2.504 174 Y HA 0.762 5.311 4.550 -0.002 0.000 0.344 174 Y C -0.519 175.410 175.900 0.047 0.000 1.023 174 Y CA -1.092 57.034 58.100 0.044 0.000 1.020 174 Y CB 2.443 40.929 38.460 0.043 0.000 1.282 174 Y HN 0.658 nan 8.280 nan 0.000 0.454 175 M N 6.459 125.797 119.600 -0.437 0.000 2.326 175 M HA 0.695 5.174 4.480 -0.002 0.000 0.306 175 M C -2.290 173.887 176.300 -0.206 0.000 1.054 175 M CA -0.813 54.367 55.300 -0.200 0.000 0.922 175 M CB 1.519 34.022 32.600 -0.162 0.000 1.632 175 M HN 0.491 nan 8.290 nan 0.000 0.436 176 V N 3.301 123.222 119.914 0.012 0.000 2.444 176 V HA 0.438 4.557 4.120 -0.002 0.000 0.294 176 V C -0.209 175.913 176.094 0.047 0.000 1.022 176 V CA -0.529 61.810 62.300 0.066 0.000 0.850 176 V CB 1.777 33.691 31.823 0.151 0.000 0.992 176 V HN 0.911 nan 8.190 nan 0.000 0.426 177 T N 4.835 119.424 114.554 0.059 0.000 2.758 177 T HA 0.525 4.874 4.350 -0.002 0.000 0.285 177 T C -0.596 174.167 174.700 0.106 0.000 0.981 177 T CA -0.325 61.837 62.100 0.104 0.000 0.965 177 T CB 1.071 70.059 68.868 0.200 0.000 0.927 177 T HN 0.355 nan 8.240 nan 0.000 0.448 178 V N 6.997 126.945 119.914 0.057 0.000 2.353 178 V HA 0.310 4.429 4.120 -0.002 0.000 0.264 178 V C 0.033 176.153 176.094 0.044 0.000 1.049 178 V CA -0.524 61.799 62.300 0.039 0.000 0.896 178 V CB -0.141 31.668 31.823 -0.022 0.000 1.025 178 V HN 0.916 nan 8.190 nan 0.000 0.475 179 H N 3.370 122.431 119.070 -0.014 0.000 2.524 179 H HA 0.729 5.284 4.556 -0.002 0.000 0.353 179 H C 0.338 175.636 175.328 -0.050 0.000 1.136 179 H CA -0.178 55.843 56.048 -0.045 0.000 1.193 179 H CB 1.560 31.324 29.762 0.004 0.000 1.558 179 H HN 0.786 nan 8.280 nan 0.000 0.515 180 A N 3.220 125.957 122.820 -0.139 0.000 2.448 180 A HA 0.143 4.462 4.320 -0.002 0.000 0.239 180 A C -0.718 176.940 177.584 0.124 0.000 1.080 180 A CA -0.127 51.839 52.037 -0.117 0.000 0.779 180 A CB -0.305 18.523 19.000 -0.287 0.000 1.026 180 A HN 0.704 nan 8.150 nan 0.000 0.499 181 Y N 0.011 120.372 120.300 0.102 0.000 2.314 181 Y HA 0.581 5.129 4.550 -0.002 0.000 0.334 181 Y C 0.650 176.602 175.900 0.087 0.000 1.266 181 Y CA -0.480 57.671 58.100 0.085 0.000 1.391 181 Y CB 0.015 38.499 38.460 0.040 0.000 1.306 181 Y HN 0.785 nan 8.280 nan 0.000 0.558 182 T N -1.903 112.836 114.554 0.310 0.000 2.864 182 T HA 0.316 4.665 4.350 -0.002 0.000 0.289 182 T C 0.199 175.004 174.700 0.174 0.000 1.082 182 T CA -1.090 61.139 62.100 0.214 0.000 1.009 182 T CB 1.195 70.141 68.868 0.131 0.000 1.234 182 T HN 0.597 nan 8.240 nan 0.000 0.526 183 N N 1.337 120.114 118.700 0.129 0.000 2.609 183 N HA -0.050 4.689 4.740 -0.002 0.000 0.190 183 N C 1.086 176.643 175.510 0.079 0.000 1.157 183 N CA 0.703 53.809 53.050 0.094 0.000 0.918 183 N CB -0.226 38.306 38.487 0.076 0.000 0.978 183 N HN 0.794 nan 8.380 nan 0.000 0.448 184 D N -0.885 119.566 120.400 0.085 0.000 2.339 184 D HA -0.033 4.606 4.640 -0.002 0.000 0.217 184 D C 0.211 176.595 176.300 0.141 0.000 1.050 184 D CA 0.133 54.203 54.000 0.116 0.000 0.856 184 D CB 0.431 41.284 40.800 0.090 0.000 0.922 184 D HN 0.208 nan 8.370 nan 0.000 0.518 185 Q N -0.198 119.645 119.800 0.072 0.000 2.286 185 Q HA 0.486 4.825 4.340 -0.002 0.000 0.250 185 Q C -0.244 175.769 176.000 0.021 0.000 1.021 185 Q CA -0.940 54.866 55.803 0.005 0.000 0.930 185 Q CB 1.736 30.470 28.738 -0.007 0.000 1.266 185 Q HN -0.073 nan 8.270 nan 0.000 0.491 186 R N 0.902 121.391 120.500 -0.019 0.000 2.664 186 R HA 0.225 4.564 4.340 -0.002 0.000 0.286 186 R C 0.598 176.853 176.300 -0.076 0.000 0.967 186 R CA -0.552 55.538 56.100 -0.018 0.000 0.933 186 R CB 1.099 31.405 30.300 0.009 0.000 1.146 186 R HN 0.544 nan 8.270 nan 0.000 0.468 187 L N 1.716 122.895 121.223 -0.072 0.000 2.017 187 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 187 L C 0.228 177.047 176.870 -0.084 0.000 1.073 187 L CA 2.010 56.788 54.840 -0.103 0.000 0.745 187 L CB 0.030 42.048 42.059 -0.068 0.000 0.894 187 L HN 0.431 nan 8.230 nan 0.000 0.432 188 L N -0.626 120.567 121.223 -0.049 0.000 2.393 188 L HA 0.313 4.652 4.340 -0.002 0.000 0.260 188 L C -0.892 175.966 176.870 -0.019 0.000 1.002 188 L CA -1.335 53.484 54.840 -0.035 0.000 0.818 188 L CB 1.599 43.642 42.059 -0.025 0.000 1.369 188 L HN -0.179 nan 8.230 nan 0.000 0.412 189 D N 3.334 123.727 120.400 -0.012 0.000 3.061 189 D HA 0.100 4.739 4.640 -0.002 0.000 0.226 189 D C -0.522 175.784 176.300 0.011 0.000 1.168 189 D CA 1.225 55.226 54.000 0.003 0.000 0.822 189 D CB 0.159 40.964 40.800 0.009 0.000 1.152 189 D HN 0.215 nan 8.370 nan 0.000 0.555 190 L N 3.154 124.390 121.223 0.021 0.000 2.409 190 L HA 0.393 4.732 4.340 -0.002 0.000 0.255 190 L C -2.383 174.513 176.870 0.044 0.000 1.027 190 L CA -2.213 52.643 54.840 0.027 0.000 0.834 190 L CB 2.544 44.616 42.059 0.022 0.000 1.426 190 L HN 0.057 nan 8.230 nan 0.000 0.411 191 P HA 0.138 nan 4.420 nan 0.000 0.268 191 P C -1.416 175.913 177.300 0.049 0.000 1.205 191 P CA 0.349 63.464 63.100 0.025 0.000 0.771 191 P CB 0.278 31.977 31.700 -0.001 0.000 0.858 192 H N 1.371 120.383 119.070 -0.097 0.000 3.094 192 H HA 0.120 4.675 4.556 -0.002 0.000 0.346 192 H C 0.530 175.734 175.328 -0.206 0.000 1.238 192 H CA -0.577 55.401 56.048 -0.117 0.000 1.209 192 H CB 1.596 31.305 29.762 -0.089 0.000 1.911 192 H HN 0.277 nan 8.280 nan 0.000 0.540 193 K N 1.345 121.713 120.400 -0.052 0.000 2.074 193 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 193 K C 0.274 176.769 176.600 -0.175 0.000 1.048 193 K CA 1.532 57.750 56.287 -0.114 0.000 0.926 193 K CB 0.061 32.500 32.500 -0.100 0.000 0.713 193 K HN 0.425 nan 8.250 nan 0.000 0.444 194 D N -0.446 120.019 120.400 0.109 0.000 2.295 194 D HA -0.014 4.624 4.640 -0.002 0.000 0.248 194 D C 0.489 176.681 176.300 -0.181 0.000 1.154 194 D CA -0.235 53.700 54.000 -0.108 0.000 0.857 194 D CB 0.527 41.265 40.800 -0.102 0.000 1.117 194 D HN 0.032 nan 8.370 nan 0.000 0.468 195 F N 2.784 122.739 119.950 0.008 0.000 2.250 195 F HA -0.104 4.422 4.527 -0.002 0.000 0.301 195 F C 2.392 178.170 175.800 -0.037 0.000 1.077 195 F CA 0.925 58.923 58.000 -0.004 0.000 1.348 195 F CB -0.070 38.931 39.000 0.002 0.000 1.040 195 F HN 0.340 nan 8.300 nan 0.000 0.509 196 R N -0.261 120.296 120.500 0.095 0.000 2.128 196 R HA 0.093 4.432 4.340 -0.002 0.000 0.211 196 R C 2.060 178.311 176.300 -0.081 0.000 1.067 196 R CA 0.354 56.466 56.100 0.020 0.000 1.010 196 R CB -0.287 30.028 30.300 0.025 0.000 0.922 196 R HN 0.196 nan 8.270 nan 0.000 0.457 197 R N 0.817 121.189 120.500 -0.214 0.000 2.285 197 R HA 0.021 4.360 4.340 -0.002 0.000 0.213 197 R C 1.815 177.902 176.300 -0.356 0.000 1.068 197 R CA 0.876 56.753 56.100 -0.370 0.000 1.004 197 R CB -0.074 29.796 30.300 -0.716 0.000 0.873 197 R HN 0.163 nan 8.270 nan 0.000 0.467 198 A N 1.041 123.732 122.820 -0.214 0.000 2.123 198 A HA 0.011 4.330 4.320 -0.002 0.000 0.214 198 A C 0.631 178.202 177.584 -0.022 0.000 1.152 198 A CA 0.320 52.328 52.037 -0.049 0.000 0.728 198 A CB 0.117 19.134 19.000 0.029 0.000 0.814 198 A HN 0.003 nan 8.150 nan 0.000 0.464 199 R N -0.053 120.426 120.500 -0.035 0.000 2.531 199 R HA 0.474 4.813 4.340 -0.002 0.000 0.273 199 R C 0.283 176.558 176.300 -0.042 0.000 1.070 199 R CA 0.124 56.211 56.100 -0.021 0.000 1.112 199 R CB -0.075 30.220 30.300 -0.009 0.000 1.049 199 R HN 0.206 nan 8.270 nan 0.000 0.508 200 A N 1.844 124.640 122.820 -0.041 0.000 2.558 200 A HA 0.116 4.435 4.320 -0.002 0.000 0.262 200 A C 1.407 178.936 177.584 -0.091 0.000 1.049 200 A CA 0.818 52.815 52.037 -0.067 0.000 0.804 200 A CB -0.266 18.703 19.000 -0.051 0.000 0.957 200 A HN 0.848 nan 8.150 nan 0.000 0.520 201 A N 3.246 125.971 122.820 -0.159 0.000 1.930 201 A HA 0.195 4.513 4.320 -0.002 0.000 0.217 201 A C 2.114 179.557 177.584 -0.236 0.000 1.175 201 A CA 1.764 53.676 52.037 -0.208 0.000 0.627 201 A CB -0.398 18.396 19.000 -0.343 0.000 0.815 201 A HN 1.752 nan 8.150 nan 0.000 0.443 202 A N -0.411 122.224 122.820 -0.308 0.000 2.251 202 A HA 0.399 4.718 4.320 -0.002 0.000 0.209 202 A C 1.339 178.914 177.584 -0.016 0.000 1.187 202 A CA 0.814 52.760 52.037 -0.151 0.000 0.823 202 A CB -0.642 18.253 19.000 -0.176 0.000 0.846 202 A HN 1.003 nan 8.150 nan 0.000 0.486 203 I N -5.462 115.092 120.570 -0.026 0.000 4.026 203 I HA 0.422 4.591 4.170 -0.002 0.000 0.324 203 I C -0.790 175.331 176.117 0.006 0.000 1.474 203 I CA -0.542 60.757 61.300 -0.001 0.000 1.107 203 I CB 0.279 38.272 38.000 -0.012 0.000 1.345 203 I HN -0.087 nan 8.210 nan 0.000 0.531 204 N N 1.634 120.342 118.700 0.013 0.000 2.284 204 N HA 0.564 5.303 4.740 -0.002 0.000 0.289 204 N C -1.243 174.289 175.510 0.037 0.000 1.179 204 N CA -0.453 52.608 53.050 0.018 0.000 0.774 204 N CB 3.250 41.740 38.487 0.005 0.000 1.548 204 N HN 0.072 nan 8.380 nan 0.000 0.473 205 I N 1.671 122.261 120.570 0.033 0.000 2.325 205 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 205 I C -0.295 175.842 176.117 0.033 0.000 1.019 205 I CA -0.608 60.716 61.300 0.040 0.000 1.302 205 I CB 1.082 39.102 38.000 0.032 0.000 1.401 205 I HN 0.017 nan 8.210 nan 0.000 0.485 206 V N 8.891 128.829 119.914 0.039 0.000 2.326 206 V HA 0.296 4.414 4.120 -0.002 0.000 0.281 206 V C -2.308 173.801 176.094 0.025 0.000 1.015 206 V CA -1.826 60.489 62.300 0.025 0.000 0.823 206 V CB 1.280 33.111 31.823 0.013 0.000 1.009 206 V HN 0.560 nan 8.190 nan 0.000 0.436 207 P HA 0.385 nan 4.420 nan 0.000 0.276 207 P C -0.208 177.103 177.300 0.019 0.000 1.230 207 P CA 0.364 63.482 63.100 0.030 0.000 0.776 207 P CB 0.946 32.666 31.700 0.034 0.000 0.888 208 T N 0.459 115.023 114.554 0.016 0.000 2.802 208 T HA 0.514 4.863 4.350 -0.002 0.000 0.311 208 T C -0.700 174.004 174.700 0.006 0.000 1.405 208 T CA -0.487 61.614 62.100 0.002 0.000 1.016 208 T CB 0.653 69.503 68.868 -0.030 0.000 1.352 208 T HN 0.395 nan 8.240 nan 0.000 0.498 209 T N 0.073 114.628 114.554 0.003 0.000 2.816 209 T HA 0.657 5.006 4.350 -0.002 0.000 0.282 209 T C 0.043 174.733 174.700 -0.018 0.000 0.993 209 T CA -0.462 61.640 62.100 0.004 0.000 0.994 209 T CB 1.309 70.184 68.868 0.012 0.000 1.025 209 T HN 0.754 nan 8.240 nan 0.000 0.529 210 T N -0.975 113.566 114.554 -0.021 0.000 2.982 210 T HA 0.571 4.920 4.350 -0.002 0.000 0.321 210 T C 0.759 175.442 174.700 -0.029 0.000 1.229 210 T CA -0.144 61.936 62.100 -0.033 0.000 1.044 210 T CB 1.143 69.989 68.868 -0.038 0.000 1.184 210 T HN 0.937 nan 8.240 nan 0.000 0.477 211 G N 1.377 110.162 108.800 -0.024 0.000 3.189 211 G HA2 0.427 4.386 3.960 -0.002 0.000 0.225 211 G HA3 0.427 4.386 3.960 -0.002 0.000 0.225 211 G C 1.486 176.373 174.900 -0.022 0.000 1.159 211 G CA 0.642 45.730 45.100 -0.018 0.000 0.763 211 G HN 0.980 nan 8.290 nan 0.000 0.549 212 A N 1.272 124.074 122.820 -0.030 0.000 1.892 212 A HA 0.128 4.447 4.320 -0.002 0.000 0.218 212 A C 2.709 180.270 177.584 -0.038 0.000 1.188 212 A CA 2.451 54.470 52.037 -0.031 0.000 0.631 212 A CB -0.618 18.360 19.000 -0.036 0.000 0.822 212 A HN 0.690 nan 8.150 nan 0.000 0.447 213 A N -0.858 121.925 122.820 -0.060 0.000 1.878 213 A HA -0.009 4.310 4.320 -0.002 0.000 0.213 213 A C 2.124 179.686 177.584 -0.036 0.000 1.192 213 A CA 1.673 53.672 52.037 -0.064 0.000 0.619 213 A CB -0.416 18.508 19.000 -0.127 0.000 0.837 213 A HN 0.515 nan 8.150 nan 0.000 0.446 214 K N -0.143 120.238 120.400 -0.032 0.000 2.063 214 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 214 K C 1.476 178.075 176.600 -0.002 0.000 1.048 214 K CA 1.309 57.590 56.287 -0.010 0.000 0.928 214 K CB -0.234 32.264 32.500 -0.004 0.000 0.713 214 K HN 0.362 nan 8.250 nan 0.000 0.442 215 A N 0.591 123.408 122.820 -0.005 0.000 2.370 215 A HA 0.109 4.428 4.320 -0.002 0.000 0.238 215 A C 1.393 178.977 177.584 0.001 0.000 1.289 215 A CA -0.177 51.860 52.037 0.000 0.000 0.885 215 A CB -0.261 18.739 19.000 0.001 0.000 0.961 215 A HN 0.376 nan 8.150 nan 0.000 0.499 216 I N 0.280 120.849 120.570 -0.001 0.000 2.454 216 I HA -0.130 4.039 4.170 -0.002 0.000 0.254 216 I C 2.171 178.292 176.117 0.007 0.000 1.156 216 I CA 1.378 62.679 61.300 0.002 0.000 1.433 216 I CB -0.389 37.612 38.000 0.001 0.000 1.082 216 I HN 0.280 nan 8.210 nan 0.000 0.432 217 G N -0.308 108.497 108.800 0.008 0.000 2.479 217 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.220 217 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.220 217 G C 1.492 176.398 174.900 0.009 0.000 1.115 217 G CA 0.762 45.868 45.100 0.010 0.000 0.757 217 G HN 0.535 nan 8.290 nan 0.000 0.560 218 E N -0.316 119.888 120.200 0.006 0.000 2.208 218 E HA -0.034 4.314 4.350 -0.002 0.000 0.193 218 E C 2.569 179.172 176.600 0.005 0.000 0.988 218 E CA 1.186 57.589 56.400 0.004 0.000 0.828 218 E CB 0.084 29.784 29.700 0.001 0.000 0.763 218 E HN 0.545 nan 8.360 nan 0.000 0.478 219 V N -2.183 117.736 119.914 0.008 0.000 3.570 219 V HA 0.248 4.367 4.120 -0.002 0.000 0.257 219 V C 0.943 177.045 176.094 0.014 0.000 1.272 219 V CA 0.059 62.365 62.300 0.010 0.000 1.079 219 V CB 0.251 32.079 31.823 0.008 0.000 0.829 219 V HN 0.018 nan 8.190 nan 0.000 0.454 220 I N 1.105 121.683 120.570 0.014 0.000 2.796 220 I HA 0.350 4.519 4.170 -0.002 0.000 0.279 220 I C -2.018 174.107 176.117 0.014 0.000 1.289 220 I CA -1.568 59.741 61.300 0.015 0.000 1.021 220 I CB 1.876 39.886 38.000 0.016 0.000 1.414 220 I HN -0.007 nan 8.210 nan 0.000 0.562 221 P HA -0.272 nan 4.420 nan 0.000 0.219 221 P C 1.304 178.612 177.300 0.014 0.000 1.158 221 P CA 1.696 64.804 63.100 0.014 0.000 0.895 221 P CB 0.114 31.823 31.700 0.014 0.000 0.792 222 E N -0.643 119.565 120.200 0.014 0.000 2.472 222 E HA -0.095 4.254 4.350 -0.002 0.000 0.200 222 E C 1.442 178.053 176.600 0.018 0.000 1.046 222 E CA 0.645 57.053 56.400 0.015 0.000 0.871 222 E CB -0.813 28.895 29.700 0.012 0.000 0.806 222 E HN 0.289 nan 8.360 nan 0.000 0.533 223 L N 0.757 121.991 121.223 0.019 0.000 2.607 223 L HA 0.160 4.499 4.340 -0.002 0.000 0.228 223 L C 1.132 178.015 176.870 0.021 0.000 1.123 223 L CA -0.324 54.529 54.840 0.022 0.000 0.890 223 L CB -0.016 42.057 42.059 0.023 0.000 1.103 223 L HN 0.038 nan 8.230 nan 0.000 0.468 224 K N 1.231 121.642 120.400 0.018 0.000 2.511 224 K HA 0.026 4.345 4.320 -0.002 0.000 0.280 224 K C 1.160 177.772 176.600 0.021 0.000 1.008 224 K CA 0.996 57.294 56.287 0.017 0.000 1.050 224 K CB 0.257 32.767 32.500 0.015 0.000 0.889 224 K HN 0.241 nan 8.250 nan 0.000 0.484 225 G N 3.571 112.384 108.800 0.021 0.000 2.166 225 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 225 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 225 G C 0.635 175.555 174.900 0.033 0.000 0.986 225 G CA 0.555 45.671 45.100 0.026 0.000 0.683 225 G HN 0.687 nan 8.290 nan 0.000 0.527 226 K N -0.894 119.525 120.400 0.033 0.000 2.348 226 K HA 0.373 4.692 4.320 -0.002 0.000 0.194 226 K C 1.132 177.762 176.600 0.049 0.000 1.052 226 K CA 0.464 56.775 56.287 0.041 0.000 1.004 226 K CB 0.498 33.021 32.500 0.038 0.000 0.873 226 K HN 0.494 nan 8.250 nan 0.000 0.523 227 L N 0.876 122.120 121.223 0.037 0.000 2.354 227 L HA 0.438 4.777 4.340 -0.002 0.000 0.269 227 L C -0.647 176.228 176.870 0.008 0.000 1.005 227 L CA -0.902 53.954 54.840 0.027 0.000 0.819 227 L CB 1.931 43.990 42.059 -0.000 0.000 1.311 227 L HN -0.174 nan 8.230 nan 0.000 0.423 228 D N 0.213 120.603 120.400 -0.016 0.000 2.547 228 D HA 0.768 5.407 4.640 -0.002 0.000 0.231 228 D C -0.606 175.391 176.300 -0.505 0.000 1.099 228 D CA -0.119 53.837 54.000 -0.074 0.000 0.901 228 D CB 2.835 43.748 40.800 0.187 0.000 1.478 228 D HN 0.705 nan 8.370 nan 0.000 0.471 229 G N -0.957 107.564 108.800 -0.466 0.000 2.682 229 G HA2 0.601 4.560 3.960 -0.002 0.000 0.290 229 G HA3 0.601 4.560 3.960 -0.002 0.000 0.290 229 G C -1.327 173.399 174.900 -0.289 0.000 1.425 229 G CA -0.364 44.360 45.100 -0.627 0.000 0.807 229 G HN 0.413 nan 8.290 nan 0.000 0.482 230 T N -1.871 112.573 114.554 -0.183 0.000 2.769 230 T HA 0.745 5.094 4.350 -0.002 0.000 0.306 230 T C -1.382 173.323 174.700 0.009 0.000 1.400 230 T CA 0.453 62.548 62.100 -0.009 0.000 1.007 230 T CB 1.461 70.402 68.868 0.123 0.000 1.392 230 T HN 1.834 nan 8.240 nan 0.000 0.500 231 A N 2.274 125.110 122.820 0.027 0.000 2.401 231 A HA 0.915 5.234 4.320 -0.002 0.000 0.310 231 A C -0.998 176.615 177.584 0.049 0.000 1.075 231 A CA -0.790 51.269 52.037 0.038 0.000 0.746 231 A CB 1.367 20.367 19.000 -0.000 0.000 1.277 231 A HN 0.601 nan 8.150 nan 0.000 0.425 232 R N 2.175 122.716 120.500 0.068 0.000 2.358 232 R HA 0.335 4.674 4.340 -0.002 0.000 0.309 232 R C -0.962 175.387 176.300 0.082 0.000 1.026 232 R CA -0.663 55.475 56.100 0.064 0.000 0.909 232 R CB 1.170 31.506 30.300 0.059 0.000 1.153 232 R HN 0.640 nan 8.270 nan 0.000 0.515 233 R N 1.810 122.356 120.500 0.076 0.000 2.340 233 R HA 0.311 4.650 4.340 -0.002 0.000 0.300 233 R C 0.463 176.830 176.300 0.112 0.000 1.069 233 R CA -0.339 55.827 56.100 0.109 0.000 0.984 233 R CB 0.959 31.314 30.300 0.092 0.000 1.003 233 R HN 0.447 nan 8.270 nan 0.000 0.459 234 V N 0.401 120.392 119.914 0.128 0.000 3.074 234 V HA 0.545 4.663 4.120 -0.002 0.000 0.314 234 V C -2.422 173.784 176.094 0.187 0.000 1.117 234 V CA -2.716 59.657 62.300 0.121 0.000 1.014 234 V CB 2.368 34.234 31.823 0.072 0.000 1.057 234 V HN 0.434 nan 8.190 nan 0.000 0.438 235 P HA 0.190 nan 4.420 nan 0.000 0.237 235 P C -0.371 177.012 177.300 0.138 0.000 1.701 235 P CA 0.443 63.717 63.100 0.290 0.000 0.955 235 P CB -0.536 31.275 31.700 0.186 0.000 1.937 236 V N -2.632 117.216 119.914 -0.110 0.000 2.656 236 V HA 0.522 4.641 4.120 -0.002 0.000 0.307 236 V C -1.838 173.833 176.094 -0.705 0.000 1.051 236 V CA -2.500 59.653 62.300 -0.246 0.000 0.893 236 V CB 2.329 34.058 31.823 -0.156 0.000 0.999 236 V HN -0.108 nan 8.190 nan 0.000 0.426 237 P HA 0.097 nan 4.420 nan 0.000 0.229 237 P C -0.102 176.948 177.300 -0.417 0.000 1.160 237 P CA 1.134 63.849 63.100 -0.641 0.000 0.777 237 P CB 0.392 31.957 31.700 -0.225 0.000 0.814 238 D N -2.204 118.005 120.400 -0.319 0.000 2.720 238 D HA 0.484 5.123 4.640 -0.002 0.000 0.239 238 D C -1.345 174.838 176.300 -0.195 0.000 1.218 238 D CA 0.409 54.281 54.000 -0.215 0.000 0.748 238 D CB 1.053 41.764 40.800 -0.149 0.000 1.387 238 D HN 0.125 nan 8.370 nan 0.000 0.438 239 G N 0.887 109.565 108.800 -0.203 0.000 3.233 239 G HA2 0.426 4.385 3.960 -0.002 0.000 0.686 239 G HA3 0.426 4.385 3.960 -0.002 0.000 0.686 239 G C -0.854 173.873 174.900 -0.289 0.000 1.153 239 G CA -0.177 44.817 45.100 -0.176 0.000 0.853 239 G HN 0.561 nan 8.290 nan 0.000 0.582 240 S N 0.068 115.499 115.700 -0.449 0.000 2.661 240 S HA 0.898 5.367 4.470 -0.002 0.000 0.285 240 S C -0.869 173.524 174.600 -0.345 0.000 1.138 240 S CA -0.742 57.084 58.200 -0.623 0.000 0.855 240 S CB 2.184 64.559 63.200 -1.374 0.000 1.136 240 S HN 1.748 nan 8.310 nan 0.000 0.484 241 L N 1.899 122.998 121.223 -0.208 0.000 2.445 241 L HA 0.742 5.081 4.340 -0.002 0.000 0.262 241 L C -1.646 175.223 176.870 -0.002 0.000 0.974 241 L CA -0.582 54.127 54.840 -0.218 0.000 0.822 241 L CB 1.561 43.179 42.059 -0.734 0.000 1.339 241 L HN 0.796 nan 8.230 nan 0.000 0.409 242 I N -0.403 120.163 120.570 -0.006 0.000 2.562 242 I HA 0.631 4.800 4.170 -0.002 0.000 0.301 242 I C -1.181 174.861 176.117 -0.125 0.000 1.003 242 I CA -0.440 60.852 61.300 -0.012 0.000 1.127 242 I CB 1.999 39.985 38.000 -0.024 0.000 1.304 242 I HN 0.454 nan 8.210 nan 0.000 0.446 243 D N 5.868 126.226 120.400 -0.070 0.000 2.481 243 D HA 0.426 5.065 4.640 -0.002 0.000 0.246 243 D C -1.472 174.789 176.300 -0.065 0.000 1.109 243 D CA -0.184 53.777 54.000 -0.066 0.000 0.845 243 D CB 2.802 43.683 40.800 0.135 0.000 1.160 243 D HN 0.424 nan 8.370 nan 0.000 0.534 244 L N 2.371 123.430 121.223 -0.273 0.000 2.325 244 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 244 L C -0.807 175.993 176.870 -0.116 0.000 1.004 244 L CA -0.041 54.720 54.840 -0.131 0.000 0.823 244 L CB 1.903 43.913 42.059 -0.081 0.000 1.236 244 L HN 0.095 nan 8.230 nan 0.000 0.415 245 T N 5.332 119.960 114.554 0.123 0.000 2.770 245 T HA 0.677 5.026 4.350 -0.002 0.000 0.283 245 T C -0.610 174.177 174.700 0.145 0.000 0.988 245 T CA -0.358 61.868 62.100 0.209 0.000 0.957 245 T CB 1.205 70.246 68.868 0.288 0.000 0.930 245 T HN 0.586 nan 8.240 nan 0.000 0.443 246 V N 1.102 121.086 119.914 0.116 0.000 2.962 246 V HA 0.872 4.991 4.120 -0.002 0.000 0.313 246 V C -0.668 175.475 176.094 0.081 0.000 1.099 246 V CA -0.977 61.384 62.300 0.102 0.000 0.971 246 V CB 1.957 33.843 31.823 0.105 0.000 1.028 246 V HN 0.533 nan 8.190 nan 0.000 0.430 247 V N 4.090 124.047 119.914 0.072 0.000 2.398 247 V HA 0.661 4.779 4.120 -0.002 0.000 0.286 247 V C 0.300 176.428 176.094 0.058 0.000 1.026 247 V CA -0.049 62.283 62.300 0.053 0.000 0.868 247 V CB 1.331 33.183 31.823 0.048 0.000 0.982 247 V HN 1.096 nan 8.190 nan 0.000 0.443 248 V N 2.195 122.137 119.914 0.047 0.000 2.994 248 V HA 0.541 4.660 4.120 -0.002 0.000 0.318 248 V C 0.905 177.038 176.094 0.065 0.000 1.085 248 V CA -0.498 61.847 62.300 0.074 0.000 0.998 248 V CB 1.810 33.691 31.823 0.096 0.000 1.063 248 V HN 0.739 nan 8.190 nan 0.000 0.447 249 N N 0.467 119.220 118.700 0.088 0.000 2.290 249 N HA 0.037 4.776 4.740 -0.002 0.000 0.179 249 N C 0.506 176.063 175.510 0.079 0.000 1.016 249 N CA 0.441 53.533 53.050 0.071 0.000 0.871 249 N CB 0.201 38.728 38.487 0.067 0.000 0.987 249 N HN 0.681 nan 8.380 nan 0.000 0.431 250 K N 1.512 121.992 120.400 0.132 0.000 2.296 250 K HA 0.309 4.628 4.320 -0.002 0.000 0.257 250 K C -0.950 175.708 176.600 0.098 0.000 1.088 250 K CA -0.493 55.886 56.287 0.154 0.000 0.980 250 K CB 1.562 34.209 32.500 0.245 0.000 1.430 250 K HN 0.137 nan 8.250 nan 0.000 0.441 251 A N 5.092 127.918 122.820 0.011 0.000 2.545 251 A HA 0.109 4.428 4.320 -0.002 0.000 0.253 251 A C -1.779 175.735 177.584 -0.116 0.000 1.074 251 A CA -0.856 51.133 52.037 -0.080 0.000 0.760 251 A CB -0.551 18.425 19.000 -0.039 0.000 1.005 251 A HN 0.446 nan 8.150 nan 0.000 0.506 252 P HA 0.061 nan 4.420 nan 0.000 0.272 252 P C 0.813 178.071 177.300 -0.070 0.000 1.223 252 P CA 0.169 63.114 63.100 -0.258 0.000 0.784 252 P CB 0.961 32.315 31.700 -0.577 0.000 0.923 253 S N 0.660 116.371 115.700 0.018 0.000 2.481 253 S HA 0.036 4.505 4.470 -0.002 0.000 0.231 253 S C 0.786 175.398 174.600 0.020 0.000 0.996 253 S CA 0.635 58.850 58.200 0.026 0.000 0.942 253 S CB -0.660 62.570 63.200 0.049 0.000 0.768 253 S HN 0.813 nan 8.310 nan 0.000 0.520 254 S N -1.612 114.100 115.700 0.021 0.000 2.656 254 S HA 0.384 4.852 4.470 -0.002 0.000 0.265 254 S C 0.338 174.966 174.600 0.047 0.000 1.110 254 S CA -0.277 57.942 58.200 0.031 0.000 0.821 254 S CB 0.749 63.977 63.200 0.047 0.000 1.099 254 S HN 0.016 nan 8.310 nan 0.000 0.471 255 V N 1.109 121.059 119.914 0.060 0.000 2.407 255 V HA -0.085 4.034 4.120 -0.002 0.000 0.248 255 V C 2.746 178.926 176.094 0.145 0.000 1.055 255 V CA 2.644 65.001 62.300 0.094 0.000 1.049 255 V CB -1.017 30.857 31.823 0.085 0.000 0.662 255 V HN 0.990 nan 8.190 nan 0.000 0.455 256 E N 0.624 120.900 120.200 0.127 0.000 2.204 256 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 256 E C 2.148 178.843 176.600 0.158 0.000 0.989 256 E CA 1.615 58.103 56.400 0.147 0.000 0.824 256 E CB -0.235 29.530 29.700 0.110 0.000 0.756 256 E HN 0.701 nan 8.360 nan 0.000 0.477 257 E N -0.668 119.624 120.200 0.152 0.000 2.106 257 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 257 E C 1.884 178.660 176.600 0.293 0.000 0.984 257 E CA 1.205 57.718 56.400 0.187 0.000 0.806 257 E CB 0.119 29.934 29.700 0.192 0.000 0.750 257 E HN 0.191 nan 8.360 nan 0.000 0.458 258 V N 1.930 122.037 119.914 0.321 0.000 2.295 258 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 258 V C 2.061 178.424 176.094 0.449 0.000 1.049 258 V CA 1.904 64.475 62.300 0.453 0.000 1.024 258 V CB -0.651 31.379 31.823 0.345 0.000 0.648 258 V HN 0.335 nan 8.190 nan 0.000 0.447 259 N N 0.132 119.069 118.700 0.395 0.000 2.120 259 N HA -0.194 4.545 4.740 -0.002 0.000 0.188 259 N C 1.893 177.555 175.510 0.253 0.000 1.024 259 N CA 1.567 54.889 53.050 0.453 0.000 0.852 259 N CB -0.384 38.411 38.487 0.515 0.000 1.003 259 N HN 0.584 nan 8.380 nan 0.000 0.424 260 E N 1.650 121.929 120.200 0.131 0.000 2.085 260 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 260 E C 1.452 177.999 176.600 -0.087 0.000 0.994 260 E CA 1.360 57.745 56.400 -0.026 0.000 0.801 260 E CB -0.013 29.690 29.700 0.006 0.000 0.743 260 E HN 0.067 nan 8.360 nan 0.000 0.453 261 K N -0.331 120.043 120.400 -0.044 0.000 2.103 261 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 261 K C 2.152 178.559 176.600 -0.321 0.000 1.048 261 K CA 1.217 57.381 56.287 -0.204 0.000 0.930 261 K CB -0.616 31.730 32.500 -0.258 0.000 0.716 261 K HN 0.268 nan 8.250 nan 0.000 0.444 262 F N 1.014 120.806 119.950 -0.264 0.000 2.206 262 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 262 F C 2.669 178.322 175.800 -0.245 0.000 1.090 262 F CA 0.907 58.703 58.000 -0.339 0.000 1.323 262 F CB -0.198 38.282 39.000 -0.866 0.000 1.028 262 F HN 0.003 nan 8.300 nan 0.000 0.492 263 R N 0.931 121.257 120.500 -0.289 0.000 2.081 263 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 263 R C 1.877 178.029 176.300 -0.247 0.000 1.131 263 R CA 1.998 57.762 56.100 -0.559 0.000 0.960 263 R CB -0.280 29.505 30.300 -0.859 0.000 0.856 263 R HN 0.345 nan 8.270 nan 0.000 0.436 264 E N -0.180 119.889 120.200 -0.219 0.000 2.107 264 E HA -0.121 4.227 4.350 -0.002 0.000 0.191 264 E C 1.958 178.447 176.600 -0.185 0.000 0.982 264 E CA 0.916 57.208 56.400 -0.180 0.000 0.809 264 E CB -0.059 29.532 29.700 -0.181 0.000 0.756 264 E HN 0.442 nan 8.360 nan 0.000 0.459 265 A N 1.784 124.472 122.820 -0.221 0.000 1.898 265 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 265 A C 2.425 179.912 177.584 -0.161 0.000 1.181 265 A CA 1.550 53.418 52.037 -0.280 0.000 0.620 265 A CB -0.547 18.260 19.000 -0.323 0.000 0.819 265 A HN 0.276 nan 8.150 nan 0.000 0.442 266 A N -0.750 122.084 122.820 0.024 0.000 1.902 266 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 266 A C 2.161 179.814 177.584 0.114 0.000 1.181 266 A CA 2.103 54.251 52.037 0.186 0.000 0.623 266 A CB -0.557 18.563 19.000 0.200 0.000 0.818 266 A HN 0.547 nan 8.150 nan 0.000 0.443 267 Q N 0.170 119.978 119.800 0.012 0.000 2.124 267 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 267 Q C 1.992 177.978 176.000 -0.022 0.000 0.977 267 Q CA 2.368 58.168 55.803 -0.005 0.000 0.850 267 Q CB -0.314 28.395 28.738 -0.048 0.000 0.901 267 Q HN 0.661 nan 8.270 nan 0.000 0.429 268 K N -1.280 119.063 120.400 -0.094 0.000 2.057 268 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 268 K C 1.766 178.318 176.600 -0.080 0.000 1.049 268 K CA 1.410 57.613 56.287 -0.140 0.000 0.931 268 K CB -0.220 32.122 32.500 -0.263 0.000 0.714 268 K HN 0.259 nan 8.250 nan 0.000 0.440 269 Y N 0.825 121.107 120.300 -0.030 0.000 2.181 269 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 269 Y C 2.229 178.107 175.900 -0.037 0.000 1.146 269 Y CA 1.324 59.407 58.100 -0.029 0.000 1.164 269 Y CB -0.151 38.310 38.460 0.000 0.000 0.982 269 Y HN 0.036 nan 8.280 nan 0.000 0.515 270 R N 0.286 120.876 120.500 0.150 0.000 2.189 270 R HA -0.113 4.226 4.340 -0.002 0.000 0.218 270 R C 1.499 177.815 176.300 0.027 0.000 1.074 270 R CA 1.407 57.552 56.100 0.075 0.000 0.991 270 R CB -0.231 30.115 30.300 0.078 0.000 0.883 270 R HN 0.598 nan 8.270 nan 0.000 0.457 271 E N 0.207 120.415 120.200 0.014 0.000 2.481 271 E HA 0.009 4.358 4.350 -0.002 0.000 0.198 271 E C 1.143 177.732 176.600 -0.019 0.000 1.027 271 E CA 0.414 56.809 56.400 -0.008 0.000 0.900 271 E CB 0.433 30.123 29.700 -0.017 0.000 0.993 271 E HN 0.105 nan 8.360 nan 0.000 0.482 272 S N 0.443 116.134 115.700 -0.016 0.000 2.453 272 S HA 0.089 4.558 4.470 -0.002 0.000 0.231 272 S C 1.919 176.491 174.600 -0.048 0.000 1.005 272 S CA 0.582 58.766 58.200 -0.027 0.000 0.949 272 S CB -0.311 62.881 63.200 -0.013 0.000 0.774 272 S HN 0.595 nan 8.310 nan 0.000 0.510 273 G N 0.273 109.037 108.800 -0.059 0.000 2.176 273 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 273 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 273 G C -0.075 174.751 174.900 -0.125 0.000 0.979 273 G CA 0.272 45.331 45.100 -0.067 0.000 0.641 273 G HN 0.567 nan 8.290 nan 0.000 0.530 274 K N 0.626 120.891 120.400 -0.226 0.000 2.276 274 K HA 0.576 4.895 4.320 -0.002 0.000 0.285 274 K C 1.252 177.563 176.600 -0.481 0.000 1.062 274 K CA 0.223 56.208 56.287 -0.504 0.000 0.918 274 K CB 1.676 33.615 32.500 -0.936 0.000 1.055 274 K HN 0.254 nan 8.250 nan 0.000 0.477 275 V N 4.493 124.208 119.914 -0.332 0.000 2.490 275 V HA -0.232 3.887 4.120 -0.002 0.000 0.250 275 V C 1.046 177.050 176.094 -0.150 0.000 1.061 275 V CA 1.680 63.881 62.300 -0.165 0.000 1.064 275 V CB -0.411 31.386 31.823 -0.044 0.000 0.670 275 V HN 0.860 nan 8.190 nan 0.000 0.461 276 Y N -1.109 119.174 120.300 -0.028 0.000 2.578 276 Y HA 0.340 4.889 4.550 -0.002 0.000 0.297 276 Y C 1.438 177.262 175.900 -0.126 0.000 1.176 276 Y CA 0.354 58.408 58.100 -0.076 0.000 1.315 276 Y CB -0.624 37.796 38.460 -0.068 0.000 1.031 276 Y HN 0.222 nan 8.280 nan 0.000 0.524 277 L N -0.179 120.888 121.223 -0.259 0.000 2.906 277 L HA 0.275 4.614 4.340 -0.002 0.000 0.255 277 L C 1.546 178.324 176.870 -0.152 0.000 1.166 277 L CA -0.032 54.692 54.840 -0.192 0.000 0.977 277 L CB 0.211 42.187 42.059 -0.138 0.000 1.313 277 L HN 0.044 nan 8.230 nan 0.000 0.549 278 K N 0.914 121.240 120.400 -0.124 0.000 2.288 278 K HA -0.031 4.288 4.320 -0.002 0.000 0.201 278 K C 0.436 177.003 176.600 -0.055 0.000 1.048 278 K CA 0.919 57.170 56.287 -0.060 0.000 0.956 278 K CB 0.218 32.682 32.500 -0.059 0.000 0.746 278 K HN 0.343 nan 8.250 nan 0.000 0.461 279 E N 0.454 120.566 120.200 -0.146 0.000 2.815 279 E HA 0.108 4.457 4.350 -0.002 0.000 0.211 279 E C 0.514 177.028 176.600 -0.143 0.000 1.004 279 E CA -0.188 56.039 56.400 -0.289 0.000 1.173 279 E CB 0.578 30.015 29.700 -0.439 0.000 1.163 279 E HN 0.080 nan 8.360 nan 0.000 0.449 280 I N 0.213 120.718 120.570 -0.109 0.000 2.270 280 I HA 0.036 4.205 4.170 -0.002 0.000 0.239 280 I C 0.746 176.890 176.117 0.045 0.000 1.080 280 I CA 0.722 61.910 61.300 -0.187 0.000 1.383 280 I CB -0.257 37.317 38.000 -0.710 0.000 1.097 280 I HN 0.190 nan 8.210 nan 0.000 0.420 281 L N 0.953 122.259 121.223 0.138 0.000 2.385 281 L HA 0.431 4.770 4.340 -0.002 0.000 0.273 281 L C -0.445 176.564 176.870 0.231 0.000 0.990 281 L CA -0.165 54.832 54.840 0.262 0.000 0.821 281 L CB 1.650 43.927 42.059 0.363 0.000 1.279 281 L HN 0.182 nan 8.230 nan 0.000 0.412 282 Q N 3.342 123.184 119.800 0.070 0.000 2.331 282 Q HA 0.274 4.612 4.340 -0.002 0.000 0.267 282 Q C -1.944 174.141 176.000 0.141 0.000 1.006 282 Q CA -0.770 54.963 55.803 -0.115 0.000 0.818 282 Q CB 1.679 30.032 28.738 -0.642 0.000 1.276 282 Q HN 0.705 nan 8.270 nan 0.000 0.450 283 Y N 3.859 124.208 120.300 0.083 0.000 2.404 283 Y HA 0.383 4.932 4.550 -0.002 0.000 0.344 283 Y C -1.014 174.964 175.900 0.131 0.000 0.970 283 Y CA -0.549 57.652 58.100 0.169 0.000 1.180 283 Y CB 0.759 39.300 38.460 0.135 0.000 1.138 283 Y HN 0.727 nan 8.280 nan 0.000 0.510 284 C N 6.258 125.412 119.300 -0.244 0.000 2.456 284 C HA 0.478 4.937 4.460 -0.002 0.000 0.325 284 C C 0.416 175.230 174.990 -0.293 0.000 1.217 284 C CA -0.297 58.612 59.018 -0.182 0.000 1.687 284 C CB 1.002 28.692 27.740 -0.083 0.000 2.270 284 C HN 1.032 nan 8.230 nan 0.000 0.499 285 E N 1.219 121.334 120.200 -0.142 0.000 2.641 285 E HA 0.131 4.480 4.350 -0.002 0.000 0.224 285 E C -0.730 175.847 176.600 -0.039 0.000 0.951 285 E CA -0.161 56.184 56.400 -0.091 0.000 1.102 285 E CB 0.481 30.183 29.700 0.003 0.000 1.091 285 E HN 0.678 nan 8.360 nan 0.000 0.507 286 D N 2.719 123.093 120.400 -0.042 0.000 2.255 286 D HA 0.122 4.761 4.640 -0.002 0.000 0.249 286 D C -2.177 174.100 176.300 -0.039 0.000 1.078 286 D CA -1.710 52.269 54.000 -0.034 0.000 0.896 286 D CB 1.178 41.953 40.800 -0.041 0.000 1.194 286 D HN -0.044 nan 8.370 nan 0.000 0.429 287 P HA 0.161 nan 4.420 nan 0.000 0.273 287 P C -0.259 177.014 177.300 -0.045 0.000 1.319 287 P CA -0.119 62.972 63.100 -0.014 0.000 0.885 287 P CB 0.061 31.758 31.700 -0.005 0.000 1.015 288 I N 1.863 122.390 120.570 -0.072 0.000 3.100 288 I HA 0.786 4.954 4.170 -0.002 0.000 0.312 288 I C -0.122 175.850 176.117 -0.241 0.000 1.063 288 I CA -1.450 59.726 61.300 -0.205 0.000 1.031 288 I CB 2.143 39.917 38.000 -0.376 0.000 1.243 288 I HN 0.096 nan 8.210 nan 0.000 0.483 289 V N -1.002 118.666 119.914 -0.409 0.000 3.141 289 V HA 0.455 4.574 4.120 -0.002 0.000 0.312 289 V C 1.150 176.814 176.094 -0.717 0.000 1.157 289 V CA 0.039 62.115 62.300 -0.373 0.000 1.041 289 V CB 0.932 32.682 31.823 -0.122 0.000 1.071 289 V HN 1.045 nan 8.190 nan 0.000 0.441 290 S N 0.574 116.011 115.700 -0.438 0.000 2.372 290 S HA -0.291 4.178 4.470 -0.002 0.000 0.227 290 S C 1.843 176.275 174.600 -0.280 0.000 1.044 290 S CA 2.665 60.682 58.200 -0.305 0.000 1.050 290 S CB -1.618 61.615 63.200 0.054 0.000 0.901 290 S HN 1.746 nan 8.310 nan 0.000 0.447 291 T N -0.245 114.185 114.554 -0.206 0.000 2.849 291 T HA -0.129 4.220 4.350 -0.002 0.000 0.270 291 T C 1.290 175.873 174.700 -0.195 0.000 1.066 291 T CA 1.466 63.463 62.100 -0.173 0.000 1.130 291 T CB -0.756 68.034 68.868 -0.131 0.000 0.864 291 T HN 0.380 nan 8.240 nan 0.000 0.481 292 D N 1.847 122.089 120.400 -0.264 0.000 2.264 292 D HA 0.007 4.646 4.640 -0.002 0.000 0.208 292 D C 1.706 177.869 176.300 -0.228 0.000 0.966 292 D CA 0.880 54.733 54.000 -0.246 0.000 0.864 292 D CB -0.186 40.437 40.800 -0.296 0.000 0.933 292 D HN 0.723 nan 8.370 nan 0.000 0.499 293 I N -2.314 118.093 120.570 -0.271 0.000 3.956 293 I HA 0.104 4.273 4.170 -0.002 0.000 0.333 293 I C 0.308 176.406 176.117 -0.031 0.000 1.302 293 I CA -0.321 60.892 61.300 -0.144 0.000 1.122 293 I CB 0.028 37.930 38.000 -0.163 0.000 1.013 293 I HN -0.379 nan 8.210 nan 0.000 0.405 294 V N 3.622 123.494 119.914 -0.071 0.000 2.479 294 V HA 0.471 4.590 4.120 -0.002 0.000 0.281 294 V C 1.475 177.548 176.094 -0.034 0.000 1.031 294 V CA 0.957 63.237 62.300 -0.034 0.000 1.038 294 V CB -0.045 31.710 31.823 -0.113 0.000 0.981 294 V HN 0.780 nan 8.190 nan 0.000 0.478 295 G N 4.170 112.967 108.800 -0.005 0.000 2.176 295 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.232 295 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.232 295 G C 0.336 175.264 174.900 0.047 0.000 0.986 295 G CA 0.058 44.991 45.100 -0.278 0.000 0.643 295 G HN 0.658 nan 8.290 nan 0.000 0.522 296 N N 1.478 120.327 118.700 0.247 0.000 2.470 296 N HA 0.317 5.056 4.740 -0.002 0.000 0.268 296 N C -0.974 174.845 175.510 0.516 0.000 1.136 296 N CA -1.054 52.201 53.050 0.342 0.000 0.961 296 N CB 1.816 40.457 38.487 0.257 0.000 1.067 296 N HN 0.158 nan 8.380 nan 0.000 0.468 297 P HA 0.037 nan 4.420 nan 0.000 0.245 297 P C -0.480 176.793 177.300 -0.046 0.000 1.206 297 P CA 0.304 63.459 63.100 0.092 0.000 0.781 297 P CB 0.223 31.906 31.700 -0.027 0.000 0.994 298 H N -0.349 118.797 119.070 0.127 0.000 2.690 298 H HA 0.172 4.727 4.556 -0.002 0.000 0.365 298 H C 1.695 177.094 175.328 0.118 0.000 1.142 298 H CA 0.522 56.629 56.048 0.098 0.000 1.417 298 H CB 0.498 30.334 29.762 0.124 0.000 1.446 298 H HN -0.127 nan 8.280 nan 0.000 0.599 299 S N 0.944 116.751 115.700 0.178 0.000 2.428 299 S HA 0.175 4.644 4.470 -0.002 0.000 0.230 299 S C 0.543 175.248 174.600 0.175 0.000 1.014 299 S CA 0.763 59.043 58.200 0.134 0.000 0.957 299 S CB 0.348 63.569 63.200 0.035 0.000 0.784 299 S HN 0.762 nan 8.310 nan 0.000 0.499 300 A N 0.718 123.674 122.820 0.227 0.000 2.465 300 A HA 0.676 4.995 4.320 -0.002 0.000 0.292 300 A C -1.333 176.408 177.584 0.261 0.000 1.041 300 A CA -0.626 51.552 52.037 0.234 0.000 0.718 300 A CB 0.780 19.898 19.000 0.196 0.000 1.266 300 A HN 0.175 nan 8.150 nan 0.000 0.403 301 I N 2.858 123.594 120.570 0.277 0.000 2.412 301 I HA 0.252 4.421 4.170 -0.002 0.000 0.279 301 I C -0.357 175.906 176.117 0.242 0.000 1.063 301 I CA -0.188 61.247 61.300 0.225 0.000 1.193 301 I CB 0.567 38.703 38.000 0.226 0.000 1.370 301 I HN 0.616 nan 8.210 nan 0.000 0.479 302 F N 5.595 125.567 119.950 0.037 0.000 2.541 302 F HA 0.076 4.602 4.527 -0.002 0.000 0.378 302 F C 0.869 176.586 175.800 -0.138 0.000 1.068 302 F CA 0.189 58.129 58.000 -0.099 0.000 1.199 302 F CB 0.363 39.280 39.000 -0.139 0.000 1.091 302 F HN 0.405 nan 8.300 nan 0.000 0.555 303 D N 6.143 126.152 120.400 -0.651 0.000 2.524 303 D HA 0.242 4.881 4.640 -0.002 0.000 0.222 303 D C 1.032 176.932 176.300 -0.667 0.000 1.142 303 D CA 0.351 54.098 54.000 -0.422 0.000 0.973 303 D CB 1.043 41.752 40.800 -0.151 0.000 1.025 303 D HN 0.760 nan 8.370 nan 0.000 0.519 304 A N 4.812 127.324 122.820 -0.513 0.000 1.915 304 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 304 A C -0.463 177.052 177.584 -0.115 0.000 1.198 304 A CA 1.238 53.160 52.037 -0.192 0.000 0.647 304 A CB -1.247 17.716 19.000 -0.062 0.000 0.825 304 A HN 0.430 nan 8.150 nan 0.000 0.456 305 P HA -0.075 nan 4.420 nan 0.000 0.223 305 P C 0.928 178.194 177.300 -0.057 0.000 1.144 305 P CA 0.767 63.841 63.100 -0.044 0.000 0.783 305 P CB -0.056 31.626 31.700 -0.030 0.000 0.771 306 L N -2.510 118.636 121.223 -0.128 0.000 2.592 306 L HA 0.089 4.428 4.340 -0.002 0.000 0.227 306 L C 0.543 177.375 176.870 -0.063 0.000 1.127 306 L CA 0.172 54.951 54.840 -0.102 0.000 0.884 306 L CB -0.670 41.297 42.059 -0.153 0.000 1.065 306 L HN -0.135 nan 8.230 nan 0.000 0.457 307 T N 1.664 116.172 114.554 -0.077 0.000 2.916 307 T HA 0.203 4.552 4.350 -0.002 0.000 0.303 307 T C 0.052 174.790 174.700 0.064 0.000 1.025 307 T CA 0.201 62.308 62.100 0.011 0.000 1.142 307 T CB 0.864 69.791 68.868 0.100 0.000 0.947 307 T HN 0.178 nan 8.240 nan 0.000 0.544 308 Q N 1.373 121.231 119.800 0.098 0.000 2.389 308 Q HA 0.665 5.004 4.340 -0.002 0.000 0.277 308 Q C -1.506 174.536 176.000 0.069 0.000 1.082 308 Q CA -0.910 54.937 55.803 0.073 0.000 0.810 308 Q CB 2.952 31.720 28.738 0.051 0.000 1.374 308 Q HN 0.384 nan 8.270 nan 0.000 0.422 309 V N 2.709 122.644 119.914 0.035 0.000 2.686 309 V HA 0.541 4.660 4.120 -0.002 0.000 0.306 309 V C -0.831 175.262 176.094 -0.000 0.000 1.065 309 V CA -0.540 61.766 62.300 0.010 0.000 0.894 309 V CB 2.170 33.983 31.823 -0.017 0.000 1.004 309 V HN 0.666 nan 8.190 nan 0.000 0.424 310 I N 4.111 124.677 120.570 -0.006 0.000 2.521 310 I HA 0.385 4.554 4.170 -0.002 0.000 0.277 310 I C 0.138 176.247 176.117 -0.014 0.000 1.054 310 I CA -0.242 61.053 61.300 -0.008 0.000 1.117 310 I CB 1.258 39.255 38.000 -0.005 0.000 1.217 310 I HN 0.706 nan 8.210 nan 0.000 0.469 311 D N 3.491 123.879 120.400 -0.019 0.000 4.134 311 D HA -0.294 4.345 4.640 -0.002 0.000 0.141 311 D C 0.939 177.214 176.300 -0.041 0.000 0.779 311 D CA 2.159 56.145 54.000 -0.023 0.000 1.126 311 D CB -0.570 40.223 40.800 -0.012 0.000 0.523 311 D HN 0.737 nan 8.370 nan 0.000 0.513 312 N N 1.634 120.316 118.700 -0.029 0.000 2.268 312 N HA 0.101 4.840 4.740 -0.002 0.000 0.204 312 N C 0.134 175.629 175.510 -0.024 0.000 1.124 312 N CA -0.088 52.939 53.050 -0.038 0.000 0.838 312 N CB 0.191 38.670 38.487 -0.013 0.000 0.994 312 N HN 0.305 nan 8.380 nan 0.000 0.489 313 L N 1.259 122.474 121.223 -0.014 0.000 2.264 313 L HA 0.458 4.797 4.340 -0.002 0.000 0.289 313 L C -0.940 175.939 176.870 0.014 0.000 1.044 313 L CA -0.645 54.203 54.840 0.012 0.000 0.807 313 L CB 1.555 43.626 42.059 0.019 0.000 1.192 313 L HN -0.129 nan 8.230 nan 0.000 0.425 314 V N 4.615 124.552 119.914 0.038 0.000 2.540 314 V HA 0.430 4.548 4.120 -0.002 0.000 0.302 314 V C -1.072 175.096 176.094 0.124 0.000 1.035 314 V CA -0.726 61.606 62.300 0.054 0.000 0.873 314 V CB 1.585 33.416 31.823 0.012 0.000 0.992 314 V HN 0.816 nan 8.190 nan 0.000 0.428 315 H N 4.569 123.659 119.070 0.033 0.000 2.589 315 H HA 0.810 5.365 4.556 -0.002 0.000 0.351 315 H C -0.714 174.620 175.328 0.009 0.000 1.074 315 H CA -0.478 55.585 56.048 0.024 0.000 1.203 315 H CB 1.593 31.355 29.762 -0.001 0.000 1.558 315 H HN 0.762 nan 8.280 nan 0.000 0.522 316 I N 1.475 121.726 120.570 -0.533 0.000 3.174 316 I HA 0.951 5.120 4.170 -0.002 0.000 0.313 316 I C -1.487 174.290 176.117 -0.566 0.000 1.155 316 I CA -1.331 59.728 61.300 -0.401 0.000 0.977 316 I CB 2.396 40.308 38.000 -0.146 0.000 1.248 316 I HN 0.671 nan 8.210 nan 0.000 0.453 317 A N 2.434 124.931 122.820 -0.539 0.000 2.449 317 A HA 0.972 5.291 4.320 -0.002 0.000 0.302 317 A C -1.022 176.252 177.584 -0.518 0.000 1.048 317 A CA -0.323 51.434 52.037 -0.466 0.000 0.708 317 A CB 1.682 20.439 19.000 -0.404 0.000 1.274 317 A HN 1.498 nan 8.150 nan 0.000 0.410 318 A N 0.972 123.574 122.820 -0.363 0.000 2.459 318 A HA 0.688 5.007 4.320 -0.002 0.000 0.296 318 A C -1.325 176.216 177.584 -0.072 0.000 1.039 318 A CA -0.496 51.433 52.037 -0.180 0.000 0.698 318 A CB 0.539 19.537 19.000 -0.002 0.000 1.261 318 A HN 0.871 nan 8.150 nan 0.000 0.405 319 W N 0.613 121.964 121.300 0.085 0.000 2.213 319 W HA 0.638 5.298 4.660 -0.000 0.000 0.356 319 W C -0.218 176.503 176.519 0.336 0.000 1.273 319 W CA 0.555 57.994 57.345 0.156 0.000 1.391 319 W CB 0.658 30.144 29.460 0.042 0.000 1.187 319 W HN 0.733 nan 8.180 nan 0.000 0.649 320 Y N -1.055 119.429 120.300 0.307 0.000 2.337 320 Y HA 0.185 4.734 4.550 -0.001 0.000 0.318 320 Y C -1.206 174.799 175.900 0.175 0.000 1.258 320 Y CA -2.121 56.108 58.100 0.215 0.000 1.132 320 Y CB 0.024 38.581 38.460 0.161 0.000 1.307 320 Y HN 0.365 nan 8.280 nan 0.000 0.428 321 D N 4.583 125.118 120.400 0.226 0.000 2.348 321 D HA 0.013 4.652 4.640 -0.002 0.000 0.259 321 D C 0.827 177.236 176.300 0.182 0.000 1.296 321 D CA 0.382 54.476 54.000 0.156 0.000 0.931 321 D CB 0.578 41.560 40.800 0.304 0.000 1.067 321 D HN 0.826 nan 8.370 nan 0.000 0.503 322 N N 3.485 122.168 118.700 -0.028 0.000 2.258 322 N HA -0.220 4.519 4.740 -0.002 0.000 0.187 322 N C 0.811 176.449 175.510 0.214 0.000 1.012 322 N CA 1.135 54.242 53.050 0.095 0.000 0.870 322 N CB 0.049 38.460 38.487 -0.125 0.000 0.977 322 N HN 0.575 nan 8.380 nan 0.000 0.434 323 E N -0.327 120.014 120.200 0.234 0.000 2.079 323 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 323 E C 1.715 178.521 176.600 0.344 0.000 0.961 323 E CA 0.073 56.648 56.400 0.291 0.000 0.823 323 E CB -0.208 29.695 29.700 0.337 0.000 0.789 323 E HN 0.371 nan 8.360 nan 0.000 0.459 324 W N 1.583 122.957 121.300 0.124 0.000 2.408 324 W HA -0.070 4.590 4.660 0.000 0.000 0.311 324 W C 2.088 178.669 176.519 0.103 0.000 1.190 324 W CA 1.607 58.979 57.345 0.045 0.000 1.321 324 W CB -0.175 29.291 29.460 0.011 0.000 1.143 324 W HN 0.112 nan 8.180 nan 0.000 0.501 325 G N -0.513 108.406 108.800 0.198 0.000 2.440 325 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.218 325 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.218 325 G C 1.258 176.185 174.900 0.045 0.000 1.154 325 G CA 1.189 46.342 45.100 0.087 0.000 0.767 325 G HN 0.401 nan 8.290 nan 0.000 0.552 326 Y N 1.813 122.143 120.300 0.049 0.000 2.200 326 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 326 Y C 3.103 178.994 175.900 -0.016 0.000 1.137 326 Y CA 1.764 59.887 58.100 0.038 0.000 1.163 326 Y CB -0.095 38.426 38.460 0.102 0.000 0.988 326 Y HN 0.221 nan 8.280 nan 0.000 0.518 327 S N -1.229 114.503 115.700 0.053 0.000 2.402 327 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 327 S C 2.075 176.555 174.600 -0.199 0.000 1.021 327 S CA 1.251 59.439 58.200 -0.019 0.000 0.974 327 S CB -0.739 62.463 63.200 0.003 0.000 0.800 327 S HN 0.603 nan 8.310 nan 0.000 0.484 328 C N 1.452 120.508 119.300 -0.406 0.000 2.450 328 C HA 0.124 4.583 4.460 -0.002 0.000 0.279 328 C C 2.706 177.548 174.990 -0.248 0.000 1.335 328 C CA 0.190 58.954 59.018 -0.422 0.000 1.749 328 C CB -1.037 26.383 27.740 -0.534 0.000 1.963 328 C HN 0.460 nan 8.230 nan 0.000 0.501 329 R N 0.766 121.118 120.500 -0.246 0.000 2.115 329 R HA 0.069 4.408 4.340 -0.002 0.000 0.226 329 R C 2.008 178.170 176.300 -0.231 0.000 1.100 329 R CA 0.949 56.905 56.100 -0.240 0.000 0.980 329 R CB -0.829 29.294 30.300 -0.296 0.000 0.875 329 R HN 0.543 nan 8.270 nan 0.000 0.445 330 L N 0.231 121.312 121.223 -0.237 0.000 2.093 330 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 330 L C 2.820 179.755 176.870 0.109 0.000 1.085 330 L CA 1.247 56.007 54.840 -0.134 0.000 0.755 330 L CB -0.436 41.564 42.059 -0.098 0.000 0.904 330 L HN 0.148 nan 8.230 nan 0.000 0.435 331 R N 0.326 120.924 120.500 0.164 0.000 2.081 331 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 331 R C 1.634 177.951 176.300 0.028 0.000 1.131 331 R CA 1.883 58.054 56.100 0.118 0.000 0.960 331 R CB -0.161 30.063 30.300 -0.126 0.000 0.856 331 R HN 0.330 nan 8.270 nan 0.000 0.436 332 D N 0.739 121.121 120.400 -0.029 0.000 2.224 332 D HA -0.129 4.509 4.640 -0.002 0.000 0.205 332 D C 1.810 178.109 176.300 -0.002 0.000 0.965 332 D CA 0.566 54.565 54.000 -0.002 0.000 0.852 332 D CB -0.062 40.729 40.800 -0.015 0.000 0.947 332 D HN 0.199 nan 8.370 nan 0.000 0.494 333 L N 0.520 121.707 121.223 -0.059 0.000 2.109 333 L HA -0.073 4.266 4.340 -0.002 0.000 0.207 333 L C 2.092 178.931 176.870 -0.052 0.000 1.086 333 L CA 1.101 55.888 54.840 -0.089 0.000 0.760 333 L CB -0.285 41.678 42.059 -0.160 0.000 0.910 333 L HN -0.174 nan 8.230 nan 0.000 0.437 334 V N -0.179 119.723 119.914 -0.020 0.000 2.358 334 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 334 V C 2.481 178.572 176.094 -0.005 0.000 1.047 334 V CA 2.093 64.386 62.300 -0.010 0.000 1.035 334 V CB -0.418 31.452 31.823 0.080 0.000 0.658 334 V HN 0.401 nan 8.190 nan 0.000 0.452 335 I N -1.007 119.579 120.570 0.026 0.000 2.226 335 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 335 I C 2.440 178.586 176.117 0.048 0.000 1.100 335 I CA 1.943 63.267 61.300 0.040 0.000 1.374 335 I CB -0.475 37.567 38.000 0.070 0.000 1.057 335 I HN 0.365 nan 8.210 nan 0.000 0.413 336 Y N 1.770 121.998 120.300 -0.120 0.000 2.224 336 Y HA -0.206 4.343 4.550 -0.002 0.000 0.289 336 Y C 2.263 178.058 175.900 -0.175 0.000 1.146 336 Y CA 1.474 59.428 58.100 -0.244 0.000 1.182 336 Y CB -0.339 37.822 38.460 -0.497 0.000 0.983 336 Y HN 0.026 nan 8.280 nan 0.000 0.524 337 L N -0.442 120.643 121.223 -0.232 0.000 2.083 337 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 337 L C 2.783 179.555 176.870 -0.163 0.000 1.083 337 L CA 1.111 55.801 54.840 -0.249 0.000 0.752 337 L CB -1.055 40.902 42.059 -0.171 0.000 0.899 337 L HN 0.316 nan 8.230 nan 0.000 0.433 338 A N 0.097 122.852 122.820 -0.110 0.000 1.908 338 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 338 A C 2.162 179.695 177.584 -0.084 0.000 1.181 338 A CA 1.862 53.858 52.037 -0.069 0.000 0.627 338 A CB -0.427 18.551 19.000 -0.036 0.000 0.818 338 A HN 0.487 nan 8.150 nan 0.000 0.445 339 E N -1.792 118.336 120.200 -0.121 0.000 2.208 339 E HA 0.068 4.416 4.350 -0.002 0.000 0.193 339 E C 0.205 176.701 176.600 -0.173 0.000 0.988 339 E CA 0.218 56.550 56.400 -0.113 0.000 0.828 339 E CB 0.070 29.734 29.700 -0.061 0.000 0.763 339 E HN 0.404 nan 8.360 nan 0.000 0.478 340 R N 0.000 120.335 120.500 -0.275 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 340 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535