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 3bqb_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEXXXXXX XXXNVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.304 32.600 -0.494 0.000 1.302 2 K N 3.827 124.172 120.400 -0.091 0.000 2.323 2 K HA 0.666 4.986 4.320 -0.000 0.000 0.259 2 K C -1.532 175.081 176.600 0.022 0.000 0.947 2 K CA -0.973 55.293 56.287 -0.036 0.000 0.819 2 K CB 2.626 35.109 32.500 -0.028 0.000 1.109 2 K HN 0.510 nan 8.250 nan 0.000 0.429 3 L N 5.124 126.382 121.223 0.058 0.000 2.325 3 L HA 0.527 4.866 4.340 -0.000 0.000 0.281 3 L C -1.285 175.704 176.870 0.198 0.000 1.004 3 L CA -0.562 54.317 54.840 0.064 0.000 0.823 3 L CB 0.479 42.529 42.059 -0.014 0.000 1.236 3 L HN 0.601 nan 8.230 nan 0.000 0.415 4 F N 2.963 122.942 119.950 0.047 0.000 2.611 4 F HA 0.821 5.348 4.527 -0.000 0.000 0.324 4 F C -0.762 175.116 175.800 0.130 0.000 1.061 4 F CA -1.133 56.928 58.000 0.103 0.000 0.954 4 F CB 1.443 40.542 39.000 0.165 0.000 1.301 4 F HN 0.496 nan 8.300 nan 0.000 0.482 5 R N 1.765 122.392 120.500 0.212 0.000 2.621 5 R HA 0.757 5.096 4.340 -0.000 0.000 0.284 5 R C -1.650 174.805 176.300 0.257 0.000 0.998 5 R CA -0.915 55.248 56.100 0.103 0.000 0.895 5 R CB 2.330 32.626 30.300 -0.006 0.000 1.195 5 R HN 0.945 nan 8.270 nan 0.000 0.450 6 V N 0.815 120.890 119.914 0.268 0.000 3.103 6 V HA 0.721 4.841 4.120 -0.000 0.000 0.318 6 V C -0.948 175.287 176.094 0.235 0.000 1.114 6 V CA -0.807 61.660 62.300 0.278 0.000 1.020 6 V CB 1.842 33.853 31.823 0.314 0.000 1.085 6 V HN 0.477 nan 8.190 nan 0.000 0.446 7 V N 2.085 122.081 119.914 0.137 0.000 2.384 7 V HA 0.644 4.764 4.120 -0.000 0.000 0.287 7 V C -0.338 175.693 176.094 -0.105 0.000 1.020 7 V CA -0.430 61.860 62.300 -0.018 0.000 0.850 7 V CB 1.062 32.839 31.823 -0.077 0.000 0.987 7 V HN 1.133 nan 8.190 nan 0.000 0.436 8 K N 6.034 126.264 120.400 -0.283 0.000 2.535 8 K HA 0.561 4.881 4.320 -0.000 0.000 0.253 8 K C 0.112 176.309 176.600 -0.672 0.000 0.953 8 K CA -0.728 55.336 56.287 -0.372 0.000 0.863 8 K CB 0.831 33.138 32.500 -0.322 0.000 1.111 8 K HN 0.798 nan 8.250 nan 0.000 0.431 9 R N 2.623 122.913 120.500 -0.351 0.000 3.416 9 R HA -0.252 4.088 4.340 -0.000 0.000 0.263 9 R C 0.684 176.867 176.300 -0.194 0.000 1.053 9 R CA 0.712 56.674 56.100 -0.230 0.000 0.705 9 R CB -1.988 28.244 30.300 -0.114 0.000 1.124 9 R HN 1.201 nan 8.270 nan 0.000 0.444 10 G N -1.325 107.349 108.800 -0.211 0.000 2.234 10 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 10 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 10 G C 0.017 174.832 174.900 -0.141 0.000 0.987 10 G CA 0.768 45.786 45.100 -0.137 0.000 0.625 10 G HN 0.679 nan 8.290 nan 0.000 0.532 11 Y N -0.989 119.221 120.300 -0.150 0.000 2.528 11 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 11 Y C 0.269 176.073 175.900 -0.159 0.000 1.093 11 Y CA -2.731 55.268 58.100 -0.168 0.000 1.134 11 Y CB 0.823 39.244 38.460 -0.064 0.000 1.253 11 Y HN 0.122 nan 8.280 nan 0.000 0.478 12 Y N 1.878 122.266 120.300 0.147 0.000 2.304 12 Y HA 0.555 5.105 4.550 -0.000 0.000 0.327 12 Y C -0.020 175.922 175.900 0.069 0.000 1.209 12 Y CA -0.535 57.600 58.100 0.059 0.000 1.299 12 Y CB 1.038 39.522 38.460 0.041 0.000 1.249 12 Y HN 0.427 nan 8.280 nan 0.000 0.519 13 I N 1.707 122.380 120.570 0.171 0.000 2.569 13 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 13 I C -0.850 175.127 176.117 -0.234 0.000 1.088 13 I CA -0.599 60.667 61.300 -0.057 0.000 1.047 13 I CB 2.137 40.072 38.000 -0.108 0.000 1.237 13 I HN 0.450 nan 8.210 nan 0.000 0.421 14 S N 4.389 119.856 115.700 -0.388 0.000 2.451 14 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 14 S C -1.167 173.020 174.600 -0.689 0.000 1.116 14 S CA -0.379 57.577 58.200 -0.407 0.000 1.093 14 S CB 0.839 63.900 63.200 -0.233 0.000 1.017 14 S HN 0.303 nan 8.310 nan 0.000 0.482 15 Y N 0.642 120.614 120.300 -0.546 0.000 2.524 15 Y HA 0.700 5.250 4.550 -0.000 0.000 0.344 15 Y C 0.133 175.727 175.900 -0.509 0.000 1.012 15 Y CA -1.015 56.728 58.100 -0.595 0.000 1.068 15 Y CB 1.650 39.560 38.460 -0.916 0.000 1.249 15 Y HN 0.686 nan 8.280 nan 0.000 0.468 16 A N 2.780 125.557 122.820 -0.072 0.000 2.343 16 A HA 0.712 5.031 4.320 -0.000 0.000 0.316 16 A C -1.457 176.149 177.584 0.036 0.000 1.104 16 A CA -0.693 51.330 52.037 -0.023 0.000 0.768 16 A CB 0.812 19.790 19.000 -0.037 0.000 1.213 16 A HN 0.800 nan 8.150 nan 0.000 0.456 17 I N 3.109 123.688 120.570 0.016 0.000 2.354 17 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 17 I C -1.343 174.745 176.117 -0.048 0.000 0.989 17 I CA -0.867 60.402 61.300 -0.052 0.000 1.188 17 I CB 0.766 38.603 38.000 -0.272 0.000 1.342 17 I HN 0.506 nan 8.210 nan 0.000 0.457 18 L N 6.996 128.210 121.223 -0.014 0.000 2.416 18 L HA 0.347 4.686 4.340 -0.000 0.000 0.262 18 L C 1.276 178.149 176.870 0.006 0.000 1.093 18 L CA 0.061 54.904 54.840 0.006 0.000 0.801 18 L CB 0.690 42.767 42.059 0.030 0.000 1.191 18 L HN 0.573 nan 8.230 nan 0.000 0.459 19 D N 0.512 120.923 120.400 0.018 0.000 2.190 19 D HA -0.178 4.461 4.640 -0.000 0.000 0.200 19 D C 1.077 177.390 176.300 0.021 0.000 0.992 19 D CA 1.441 55.453 54.000 0.020 0.000 0.854 19 D CB -0.025 40.791 40.800 0.028 0.000 0.936 19 D HN 0.639 nan 8.370 nan 0.000 0.462 20 N N -0.322 118.392 118.700 0.023 0.000 2.515 20 N HA -0.047 4.693 4.740 -0.000 0.000 0.191 20 N C 0.177 175.701 175.510 0.023 0.000 1.182 20 N CA 0.277 53.340 53.050 0.023 0.000 0.879 20 N CB 0.233 38.734 38.487 0.024 0.000 0.984 20 N HN -0.227 nan 8.380 nan 0.000 0.453 21 S N -2.081 113.631 115.700 0.020 0.000 3.228 21 S HA -0.200 4.270 4.470 -0.000 0.000 0.282 21 S C 0.202 174.817 174.600 0.024 0.000 1.286 21 S CA 1.165 59.378 58.200 0.022 0.000 1.066 21 S CB -2.591 60.629 63.200 0.033 0.000 1.277 21 S HN 0.894 nan 8.310 nan 0.000 0.661 22 T N 0.317 114.886 114.554 0.025 0.000 2.884 22 T HA 0.655 5.005 4.350 -0.000 0.000 0.298 22 T C 0.042 174.763 174.700 0.035 0.000 0.998 22 T CA -0.519 61.600 62.100 0.032 0.000 1.124 22 T CB 0.588 69.476 68.868 0.033 0.000 0.931 22 T HN 0.331 nan 8.240 nan 0.000 0.531 23 I N 3.094 123.693 120.570 0.050 0.000 2.412 23 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 23 I C -0.125 176.049 176.117 0.095 0.000 0.987 23 I CA -1.102 60.243 61.300 0.074 0.000 1.180 23 I CB 1.536 39.586 38.000 0.083 0.000 1.340 23 I HN 0.580 nan 8.210 nan 0.000 0.455 24 I N 5.481 126.113 120.570 0.103 0.000 2.465 24 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 24 I C -0.043 176.138 176.117 0.107 0.000 1.014 24 I CA -0.704 60.651 61.300 0.092 0.000 1.093 24 I CB 1.953 39.983 38.000 0.049 0.000 1.267 24 I HN 0.539 nan 8.210 nan 0.000 0.431 25 R N 6.980 127.532 120.500 0.088 0.000 2.234 25 R HA 0.472 4.812 4.340 -0.000 0.000 0.324 25 R C -1.064 175.169 176.300 -0.110 0.000 1.054 25 R CA -0.513 55.545 56.100 -0.070 0.000 0.912 25 R CB 0.626 30.910 30.300 -0.027 0.000 1.030 25 R HN 0.602 nan 8.270 nan 0.000 0.455 26 L N 4.585 125.698 121.223 -0.184 0.000 2.416 26 L HA 0.044 4.383 4.340 -0.000 0.000 0.272 26 L C 0.550 177.363 176.870 -0.095 0.000 1.161 26 L CA -0.198 54.572 54.840 -0.116 0.000 0.845 26 L CB 0.915 42.898 42.059 -0.127 0.000 1.119 26 L HN 0.765 nan 8.230 nan 0.000 0.464 27 D N 1.141 121.509 120.400 -0.053 0.000 2.224 27 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 27 D C 0.546 176.823 176.300 -0.037 0.000 0.965 27 D CA 1.037 55.013 54.000 -0.040 0.000 0.852 27 D CB 0.423 41.209 40.800 -0.022 0.000 0.947 27 D HN 0.583 nan 8.370 nan 0.000 0.494 28 E N 0.544 120.722 120.200 -0.037 0.000 2.232 28 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 28 E C -0.672 175.906 176.600 -0.036 0.000 0.973 28 E CA -0.832 55.552 56.400 -0.028 0.000 0.849 28 E CB 1.444 31.134 29.700 -0.016 0.000 1.198 28 E HN -0.089 nan 8.360 nan 0.000 0.407 29 D N 1.810 122.196 120.400 -0.024 0.000 2.533 29 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 29 D C -1.389 174.890 176.300 -0.033 0.000 1.137 29 D CA -1.030 52.954 54.000 -0.026 0.000 0.867 29 D CB 0.862 41.654 40.800 -0.014 0.000 1.170 29 D HN 0.059 nan 8.370 nan 0.000 0.474 30 P HA -0.155 nan 4.420 nan 0.000 0.218 30 P C 1.544 178.827 177.300 -0.028 0.000 1.149 30 P CA 1.062 64.133 63.100 -0.048 0.000 0.817 30 P CB 0.127 31.789 31.700 -0.063 0.000 0.785 31 I N -0.037 120.518 120.570 -0.024 0.000 2.179 31 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 31 I C 2.593 178.705 176.117 -0.008 0.000 1.088 31 I CA 1.500 62.790 61.300 -0.016 0.000 1.357 31 I CB -0.524 37.468 38.000 -0.014 0.000 1.051 31 I HN -0.096 nan 8.210 nan 0.000 0.409 32 K N 1.619 122.015 120.400 -0.007 0.000 2.147 32 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 32 K C 1.931 178.537 176.600 0.009 0.000 1.049 32 K CA 1.627 57.914 56.287 0.000 0.000 0.936 32 K CB -0.349 32.150 32.500 -0.002 0.000 0.722 32 K HN 0.305 nan 8.250 nan 0.000 0.446 33 A N 0.348 123.171 122.820 0.006 0.000 1.930 33 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 33 A C 2.159 179.775 177.584 0.052 0.000 1.175 33 A CA 1.284 53.334 52.037 0.022 0.000 0.627 33 A CB -0.543 18.455 19.000 -0.003 0.000 0.815 33 A HN 0.301 nan 8.150 nan 0.000 0.443 34 L N -1.077 120.161 121.223 0.027 0.000 2.093 34 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 34 L C 2.817 179.729 176.870 0.070 0.000 1.085 34 L CA 1.322 56.186 54.840 0.039 0.000 0.755 34 L CB -0.432 41.625 42.059 -0.004 0.000 0.904 34 L HN 0.414 nan 8.230 nan 0.000 0.435 35 M N -0.995 118.629 119.600 0.039 0.000 2.132 35 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 35 M C 2.475 178.801 176.300 0.042 0.000 1.065 35 M CA 1.557 56.876 55.300 0.031 0.000 1.122 35 M CB -0.387 32.220 32.600 0.011 0.000 1.365 35 M HN 0.163 nan 8.290 nan 0.000 0.411 36 R N -0.340 120.191 120.500 0.051 0.000 2.066 36 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 36 R C 2.228 178.563 176.300 0.059 0.000 1.131 36 R CA 1.625 57.751 56.100 0.043 0.000 0.955 36 R CB -0.443 29.881 30.300 0.041 0.000 0.851 36 R HN 0.324 nan 8.270 nan 0.000 0.432 37 Y N 1.047 121.342 120.300 -0.009 0.000 2.128 37 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 37 Y C 2.724 178.622 175.900 -0.003 0.000 1.154 37 Y CA 2.144 60.242 58.100 -0.004 0.000 1.149 37 Y CB -0.454 38.006 38.460 -0.000 0.000 0.976 37 Y HN 0.225 nan 8.280 nan 0.000 0.505 38 S N -0.394 115.406 115.700 0.167 0.000 2.407 38 S HA -0.332 4.138 4.470 -0.000 0.000 0.235 38 S C 2.021 176.615 174.600 -0.010 0.000 1.036 38 S CA 2.010 60.256 58.200 0.078 0.000 1.013 38 S CB -0.564 62.673 63.200 0.062 0.000 0.820 38 S HN 0.761 nan 8.310 nan 0.000 0.476 39 E N 1.113 121.296 120.200 -0.030 0.000 2.075 39 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 39 E C 1.019 177.567 176.600 -0.087 0.000 0.969 39 E CA 1.187 57.559 56.400 -0.047 0.000 0.815 39 E CB -0.026 29.656 29.700 -0.030 0.000 0.776 39 E HN 0.807 nan 8.360 nan 0.000 0.457 40 N N -0.550 118.069 118.700 -0.136 0.000 2.217 40 N HA 0.033 4.773 4.740 -0.000 0.000 0.239 40 N C -0.678 174.663 175.510 -0.281 0.000 1.330 40 N CA 0.005 52.959 53.050 -0.161 0.000 0.838 40 N CB 0.289 38.717 38.487 -0.097 0.000 1.287 40 N HN 0.021 nan 8.380 nan 0.000 0.498 41 K N 0.156 120.222 120.400 -0.557 0.000 3.020 41 K HA -0.250 4.070 4.320 -0.000 0.000 0.266 41 K C -0.553 175.737 176.600 -0.516 0.000 1.067 41 K CA 1.103 56.714 56.287 -1.127 0.000 0.780 41 K CB -1.135 30.914 32.500 -0.753 0.000 1.220 41 K HN 0.621 nan 8.250 nan 0.000 0.483 42 E N 0.989 121.068 120.200 -0.202 0.000 2.191 42 E HA 0.325 4.674 4.350 -0.000 0.000 0.278 42 E C -0.839 175.828 176.600 0.112 0.000 0.972 42 E CA -0.762 55.631 56.400 -0.011 0.000 0.804 42 E CB 1.243 30.928 29.700 -0.025 0.000 1.110 42 E HN 0.060 nan 8.360 nan 0.000 0.394 43 V N 5.790 125.779 119.914 0.125 0.000 2.357 43 V HA 0.270 4.390 4.120 -0.000 0.000 0.284 43 V C 0.100 176.225 176.094 0.051 0.000 1.018 43 V CA -0.763 61.601 62.300 0.106 0.000 0.841 43 V CB 1.022 32.906 31.823 0.102 0.000 0.991 43 V HN 0.659 nan 8.190 nan 0.000 0.437 44 L N 5.439 126.681 121.223 0.032 0.000 2.315 44 L HA 0.776 5.115 4.340 -0.000 0.000 0.283 44 L C 0.876 177.748 176.870 0.003 0.000 1.089 44 L CA 0.575 55.423 54.840 0.014 0.000 0.833 44 L CB 0.631 42.694 42.059 0.006 0.000 1.170 44 L HN 0.957 nan 8.230 nan 0.000 0.442 45 G N 2.997 111.801 108.800 0.006 0.000 2.325 45 G HA2 0.202 4.162 3.960 -0.000 0.000 0.295 45 G HA3 0.202 4.162 3.960 -0.000 0.000 0.295 45 G C -2.149 172.759 174.900 0.014 0.000 1.274 45 G CA -0.651 44.449 45.100 0.000 0.000 0.857 45 G HN 0.355 nan 8.290 nan 0.000 0.499 46 D N -0.035 120.378 120.400 0.021 0.000 2.457 46 D HA 0.462 5.102 4.640 -0.000 0.000 0.240 46 D C -0.106 176.225 176.300 0.052 0.000 1.041 46 D CA -0.587 53.433 54.000 0.034 0.000 0.861 46 D CB 2.560 43.380 40.800 0.034 0.000 1.394 46 D HN 0.509 nan 8.370 nan 0.000 0.473 47 R N 1.068 121.598 120.500 0.049 0.000 2.401 47 R HA 0.310 4.650 4.340 -0.000 0.000 0.299 47 R C -0.530 175.810 176.300 0.066 0.000 1.064 47 R CA -0.285 55.849 56.100 0.057 0.000 1.000 47 R CB 0.306 30.633 30.300 0.044 0.000 0.973 47 R HN 0.291 nan 8.270 nan 0.000 0.438 48 V N 1.178 121.142 119.914 0.083 0.000 2.604 48 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 48 V C 0.056 176.184 176.094 0.057 0.000 1.043 48 V CA -0.833 61.518 62.300 0.086 0.000 0.888 48 V CB 1.554 33.463 31.823 0.144 0.000 0.995 48 V HN 0.899 nan 8.190 nan 0.000 0.429 49 T N 0.117 114.698 114.554 0.046 0.000 2.944 49 T HA 0.738 5.087 4.350 -0.000 0.000 0.284 49 T C 1.101 175.816 174.700 0.025 0.000 1.010 49 T CA 0.187 62.306 62.100 0.032 0.000 1.025 49 T CB 1.162 70.047 68.868 0.029 0.000 1.079 49 T HN 2.555 nan 8.240 nan 0.000 0.516 50 G N 0.597 109.406 108.800 0.016 0.000 2.176 50 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 50 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 50 G C 0.072 174.968 174.900 -0.008 0.000 0.979 50 G CA -0.032 45.074 45.100 0.010 0.000 0.641 50 G HN 0.792 nan 8.290 nan 0.000 0.530 51 I N 1.759 122.312 120.570 -0.028 0.000 2.312 51 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 51 I C -0.258 175.859 176.117 -0.000 0.000 1.031 51 I CA -0.825 60.434 61.300 -0.070 0.000 1.293 51 I CB 1.280 39.151 38.000 -0.216 0.000 1.403 51 I HN -0.013 nan 8.210 nan 0.000 0.484 52 D N 6.073 126.475 120.400 0.004 0.000 2.639 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.233 52 D C 1.077 177.379 176.300 0.003 0.000 1.161 52 D CA -0.391 53.613 54.000 0.006 0.000 1.003 52 D CB 0.145 40.934 40.800 -0.018 0.000 1.034 52 D HN 0.437 nan 8.370 nan 0.000 0.514 53 Y N 2.483 122.713 120.300 -0.117 0.000 2.102 53 Y HA -0.306 4.243 4.550 -0.000 0.000 0.280 53 Y C 1.811 177.582 175.900 -0.214 0.000 1.178 53 Y CA 1.907 59.859 58.100 -0.247 0.000 1.146 53 Y CB 0.112 38.421 38.460 -0.252 0.000 0.968 53 Y HN 0.285 nan 8.280 nan 0.000 0.504 54 Q N -0.235 119.382 119.800 -0.304 0.000 2.084 54 Q HA -0.154 4.185 4.340 -0.000 0.000 0.202 54 Q C 2.493 178.320 176.000 -0.288 0.000 0.978 54 Q CA 1.815 57.399 55.803 -0.366 0.000 0.844 54 Q CB -0.708 27.924 28.738 -0.176 0.000 0.898 54 Q HN 0.489 nan 8.270 nan 0.000 0.426 55 S N 1.051 116.637 115.700 -0.189 0.000 2.402 55 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 55 S C 2.106 176.602 174.600 -0.174 0.000 1.021 55 S CA 0.611 58.715 58.200 -0.159 0.000 0.974 55 S CB -0.171 62.968 63.200 -0.102 0.000 0.800 55 S HN 0.261 nan 8.310 nan 0.000 0.484 56 L N 0.952 122.079 121.223 -0.160 0.000 2.046 56 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 56 L C 2.185 179.015 176.870 -0.066 0.000 1.077 56 L CA 1.076 55.863 54.840 -0.088 0.000 0.747 56 L CB -0.535 41.494 42.059 -0.050 0.000 0.896 56 L HN 0.303 nan 8.230 nan 0.000 0.432 57 L N -0.562 120.532 121.223 -0.214 0.000 2.056 57 L HA -0.214 4.125 4.340 -0.000 0.000 0.207 57 L C 2.517 179.380 176.870 -0.012 0.000 1.078 57 L CA 1.459 56.259 54.840 -0.066 0.000 0.749 57 L CB -0.386 41.450 42.059 -0.373 0.000 0.901 57 L HN 0.208 nan 8.230 nan 0.000 0.433 58 K N -0.907 119.352 120.400 -0.235 0.000 2.137 58 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 58 K C 1.903 178.133 176.600 -0.617 0.000 1.052 58 K CA 1.177 57.271 56.287 -0.321 0.000 0.961 58 K CB 0.170 32.533 32.500 -0.229 0.000 0.741 58 K HN 0.117 nan 8.250 nan 0.000 0.452 59 S N -0.684 114.665 115.700 -0.585 0.000 2.520 59 S HA 0.244 4.714 4.470 -0.000 0.000 0.219 59 S C 0.462 174.697 174.600 -0.609 0.000 1.028 59 S CA -0.303 57.531 58.200 -0.610 0.000 0.921 59 S CB 0.086 63.122 63.200 -0.274 0.000 0.844 59 S HN 0.359 nan 8.310 nan 0.000 0.495 60 F N -0.052 119.842 119.950 -0.092 0.000 2.545 60 F HA -0.305 4.222 4.527 -0.000 0.000 0.690 60 F C 0.565 176.343 175.800 -0.036 0.000 0.488 60 F CA 1.246 59.192 58.000 -0.090 0.000 0.791 60 F CB -0.947 37.967 39.000 -0.143 0.000 1.653 60 F HN 0.310 nan 8.300 nan 0.000 0.266 61 Q N 1.879 121.752 119.800 0.122 0.000 2.322 61 Q HA 0.713 5.053 4.340 -0.000 0.000 0.265 61 Q C -1.141 174.871 176.000 0.020 0.000 0.985 61 Q CA -0.325 55.521 55.803 0.071 0.000 0.849 61 Q CB 1.459 30.235 28.738 0.064 0.000 1.274 61 Q HN 0.281 nan 8.270 nan 0.000 0.449 62 I N 3.957 124.540 120.570 0.021 0.000 2.656 62 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 62 I C 0.324 176.448 176.117 0.012 0.000 1.144 62 I CA -0.506 60.796 61.300 0.003 0.000 1.038 62 I CB 1.434 39.429 38.000 -0.008 0.000 1.244 62 I HN 1.009 nan 8.210 nan 0.000 0.420 63 N N 3.132 121.836 118.700 0.006 0.000 1.276 63 N HA -0.307 4.433 4.740 -0.000 0.000 0.137 63 N C 0.159 175.675 175.510 0.010 0.000 0.642 63 N CA 2.468 55.523 53.050 0.009 0.000 0.986 63 N CB -0.576 37.919 38.487 0.013 0.000 1.277 63 N HN 0.865 nan 8.380 nan 0.000 0.495 64 D N 0.600 121.008 120.400 0.013 0.000 2.431 64 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 64 D C 0.088 176.388 176.300 0.000 0.000 1.130 64 D CA -0.043 53.958 54.000 0.002 0.000 0.834 64 D CB -0.589 40.209 40.800 -0.003 0.000 0.985 64 D HN 0.700 nan 8.370 nan 0.000 0.504 65 I N -2.812 117.774 120.570 0.027 0.000 2.441 65 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 65 I C -0.545 175.616 176.117 0.073 0.000 0.994 65 I CA -1.192 60.141 61.300 0.054 0.000 1.144 65 I CB 2.306 40.367 38.000 0.101 0.000 1.314 65 I HN -0.291 nan 8.210 nan 0.000 0.445 66 R N 5.670 126.221 120.500 0.085 0.000 2.561 66 R HA 0.566 4.905 4.340 -0.000 0.000 0.297 66 R C -1.175 175.214 176.300 0.148 0.000 0.969 66 R CA -0.838 55.324 56.100 0.103 0.000 0.879 66 R CB 2.380 32.718 30.300 0.063 0.000 1.178 66 R HN 0.908 nan 8.270 nan 0.000 0.445 67 I N 2.491 123.174 120.570 0.187 0.000 2.696 67 I HA 0.115 4.284 4.170 -0.000 0.000 0.284 67 I C -0.043 176.165 176.117 0.152 0.000 1.129 67 I CA 0.850 62.290 61.300 0.234 0.000 1.410 67 I CB 1.334 39.506 38.000 0.286 0.000 1.399 67 I HN 0.738 nan 8.210 nan 0.000 0.579 68 T N 5.252 119.896 114.554 0.150 0.000 2.618 68 T HA 0.307 4.656 4.350 -0.000 0.000 0.293 68 T C -0.958 173.731 174.700 -0.018 0.000 1.093 68 T CA -0.814 61.321 62.100 0.058 0.000 1.061 68 T CB 0.953 69.885 68.868 0.106 0.000 1.498 68 T HN 0.542 nan 8.240 nan 0.000 0.494 69 K N 2.371 122.676 120.400 -0.159 0.000 2.543 69 K HA 0.041 4.360 4.320 -0.000 0.000 0.279 69 K C -1.612 174.889 176.600 -0.164 0.000 1.001 69 K CA -0.684 55.378 56.287 -0.375 0.000 1.088 69 K CB 0.571 32.814 32.500 -0.429 0.000 0.863 69 K HN 0.360 nan 8.250 nan 0.000 0.488 70 P HA -0.128 nan 4.420 nan 0.000 0.220 70 P C 0.243 177.569 177.300 0.044 0.000 1.148 70 P CA 1.406 64.550 63.100 0.074 0.000 0.803 70 P CB -0.160 31.644 31.700 0.174 0.000 0.782 71 I N -5.625 115.015 120.570 0.116 0.000 3.195 71 I HA 0.521 4.690 4.170 -0.000 0.000 0.313 71 I C -1.545 174.624 176.117 0.086 0.000 1.237 71 I CA -1.316 60.013 61.300 0.049 0.000 0.963 71 I CB 2.161 40.205 38.000 0.074 0.000 1.278 71 I HN -0.458 nan 8.210 nan 0.000 0.460 72 D N 4.319 124.715 120.400 -0.005 0.000 2.428 72 D HA 0.344 4.983 4.640 -0.000 0.000 0.221 72 D C -2.448 173.885 176.300 0.054 0.000 1.123 72 D CA -0.871 53.153 54.000 0.039 0.000 0.869 72 D CB 1.300 42.094 40.800 -0.011 0.000 1.032 72 D HN 0.360 nan 8.370 nan 0.000 0.506 73 P HA 0.238 nan 4.420 nan 0.000 0.287 73 P C -2.169 175.141 177.300 0.016 0.000 1.307 73 P CA -1.557 61.540 63.100 -0.006 0.000 0.777 73 P CB 1.506 33.127 31.700 -0.130 0.000 0.883 74 P HA -0.135 nan 4.420 nan 0.000 0.216 74 P C 0.032 177.388 177.300 0.093 0.000 1.153 74 P CA 1.685 64.823 63.100 0.064 0.000 0.858 74 P CB 0.291 32.033 31.700 0.069 0.000 0.789 75 E N -1.681 118.579 120.200 0.100 0.000 2.312 75 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 75 E C -1.322 175.261 176.600 -0.029 0.000 0.894 75 E CA -0.985 55.486 56.400 0.118 0.000 0.773 75 E CB 2.746 32.685 29.700 0.399 0.000 1.241 75 E HN -0.366 nan 8.360 nan 0.000 0.432 76 V N 1.772 121.490 119.914 -0.327 0.000 2.577 76 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 76 V C -1.310 174.443 176.094 -0.569 0.000 1.042 76 V CA -0.865 61.239 62.300 -0.327 0.000 0.872 76 V CB 0.875 32.492 31.823 -0.343 0.000 0.998 76 V HN 0.628 nan 8.190 nan 0.000 0.423 77 W N 1.794 122.879 121.300 -0.358 0.000 2.820 77 W HA 0.854 5.514 4.660 -0.001 0.000 0.350 77 W C 0.406 176.619 176.519 -0.511 0.000 1.116 77 W CA -0.659 56.447 57.345 -0.399 0.000 1.146 77 W CB 2.060 31.380 29.460 -0.233 0.000 1.433 77 W HN 0.777 nan 8.180 nan 0.000 0.561 78 G N 0.144 108.543 108.800 -0.669 0.000 2.612 78 G HA2 0.522 4.481 3.960 -0.000 0.000 0.298 78 G HA3 0.522 4.481 3.960 -0.000 0.000 0.298 78 G C -1.721 172.756 174.900 -0.705 0.000 1.336 78 G CA -0.705 43.885 45.100 -0.850 0.000 0.953 78 G HN 0.310 nan 8.290 nan 0.000 0.482 79 S N -0.759 114.843 115.700 -0.163 0.000 2.482 79 S HA 0.793 5.262 4.470 -0.000 0.000 0.303 79 S C 0.352 175.119 174.600 0.278 0.000 1.091 79 S CA -0.133 58.118 58.200 0.084 0.000 1.057 79 S CB 1.235 64.475 63.200 0.066 0.000 1.031 79 S HN 1.158 nan 8.310 nan 0.000 0.485 80 G N 2.078 111.093 108.800 0.358 0.000 2.441 80 G HA2 0.614 4.574 3.960 -0.000 0.000 0.334 80 G HA3 0.614 4.574 3.960 -0.000 0.000 0.334 80 G C -0.167 174.874 174.900 0.235 0.000 1.161 80 G CA -0.987 44.300 45.100 0.312 0.000 0.935 80 G HN 1.086 nan 8.290 nan 0.000 0.488 81 I N -0.179 120.517 120.570 0.210 0.000 6.673 81 I HA -0.299 3.871 4.170 -0.000 0.000 0.126 81 I C 1.554 177.819 176.117 0.247 0.000 1.823 81 I CA 0.648 62.070 61.300 0.203 0.000 2.064 81 I CB -1.868 36.265 38.000 0.222 0.000 3.515 81 I HN 0.477 nan 8.210 nan 0.000 0.178 82 S N -1.632 114.207 115.700 0.232 0.000 2.535 82 S HA 0.233 4.703 4.470 -0.000 0.000 0.214 82 S C 0.455 175.076 174.600 0.034 0.000 0.980 82 S CA -0.011 58.268 58.200 0.131 0.000 0.907 82 S CB 0.178 63.412 63.200 0.057 0.000 0.790 82 S HN 0.547 nan 8.310 nan 0.000 0.510 83 Y N 1.961 122.338 120.300 0.128 0.000 2.593 83 Y HA 0.499 5.048 4.550 -0.000 0.000 0.330 83 Y C 1.077 176.985 175.900 0.013 0.000 1.223 83 Y CA -1.242 56.912 58.100 0.090 0.000 1.350 83 Y CB 0.385 38.872 38.460 0.046 0.000 1.499 83 Y HN -0.020 nan 8.280 nan 0.000 0.554 95 V N -1.683 118.292 119.914 0.100 0.000 3.287 95 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 95 V C 0.943 177.073 176.094 0.060 0.000 1.103 95 V CA -0.133 62.241 62.300 0.123 0.000 1.159 95 V CB 0.048 32.012 31.823 0.235 0.000 1.036 95 V HN 0.900 nan 8.190 nan 0.000 0.487 96 A N 3.198 126.029 122.820 0.019 0.000 2.346 96 A HA 0.666 4.986 4.320 -0.000 0.000 0.252 96 A C 0.261 177.815 177.584 -0.050 0.000 1.089 96 A CA -0.125 51.892 52.037 -0.033 0.000 0.797 96 A CB 0.216 19.171 19.000 -0.075 0.000 1.047 96 A HN 1.255 nan 8.150 nan 0.000 0.494 97 K N 0.416 120.789 120.400 -0.046 0.000 2.572 97 K HA 0.513 4.832 4.320 -0.000 0.000 0.263 97 K C -1.966 174.615 176.600 -0.032 0.000 0.932 97 K CA -0.523 55.742 56.287 -0.037 0.000 0.838 97 K CB 1.054 33.550 32.500 -0.006 0.000 1.366 97 K HN 0.443 nan 8.250 nan 0.000 0.425 98 I N 3.326 123.878 120.570 -0.030 0.000 2.339 98 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 98 I C 0.273 176.384 176.117 -0.010 0.000 0.994 98 I CA -1.110 60.176 61.300 -0.022 0.000 1.191 98 I CB 1.148 39.132 38.000 -0.026 0.000 1.343 98 I HN 0.539 nan 8.210 nan 0.000 0.458 99 L N 6.808 128.027 121.223 -0.006 0.000 3.677 99 L HA -0.288 4.051 4.340 -0.000 0.000 0.464 99 L C 1.383 178.256 176.870 0.004 0.000 1.278 99 L CA 1.361 56.200 54.840 -0.001 0.000 0.806 99 L CB -2.403 39.656 42.059 0.000 0.000 1.610 99 L HN 1.170 nan 8.230 nan 0.000 0.867 100 G N -0.767 108.035 108.800 0.005 0.000 2.458 100 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.237 100 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.237 100 G C 0.608 175.518 174.900 0.016 0.000 1.113 100 G CA 0.651 45.757 45.100 0.011 0.000 0.655 100 G HN 0.482 nan 8.290 nan 0.000 0.513 101 K N 1.990 122.399 120.400 0.016 0.000 2.349 101 K HA 0.466 4.785 4.320 -0.000 0.000 0.288 101 K C 0.608 177.219 176.600 0.018 0.000 1.058 101 K CA 0.439 56.741 56.287 0.025 0.000 0.953 101 K CB 0.488 33.003 32.500 0.026 0.000 0.997 101 K HN 0.191 nan 8.250 nan 0.000 0.477 102 T N 3.888 118.464 114.554 0.036 0.000 2.930 102 T HA 0.054 4.403 4.350 -0.000 0.000 0.306 102 T C 1.775 176.467 174.700 -0.014 0.000 1.045 102 T CA -0.285 61.831 62.100 0.027 0.000 1.134 102 T CB 0.209 69.134 68.868 0.095 0.000 0.961 102 T HN 0.587 nan 8.240 nan 0.000 0.545 103 I N 2.484 122.971 120.570 -0.138 0.000 2.315 103 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 103 I C 1.412 177.416 176.117 -0.188 0.000 1.125 103 I CA 1.464 62.633 61.300 -0.220 0.000 1.392 103 I CB -0.700 37.079 38.000 -0.368 0.000 1.065 103 I HN 0.628 nan 8.210 nan 0.000 0.424 104 Y N 2.160 122.486 120.300 0.043 0.000 2.220 104 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 104 Y C 2.834 178.787 175.900 0.088 0.000 1.129 104 Y CA 1.610 59.743 58.100 0.056 0.000 1.161 104 Y CB -0.654 37.829 38.460 0.039 0.000 0.997 104 Y HN 0.434 nan 8.280 nan 0.000 0.522 105 E N 0.270 120.604 120.200 0.223 0.000 2.371 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 105 E C 1.733 178.440 176.600 0.178 0.000 1.012 105 E CA 0.521 57.050 56.400 0.214 0.000 0.860 105 E CB -0.160 29.639 29.700 0.165 0.000 0.811 105 E HN 0.347 nan 8.360 nan 0.000 0.502 106 K N 0.876 121.339 120.400 0.105 0.000 2.057 106 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 106 K C 2.180 178.819 176.600 0.065 0.000 1.050 106 K CA 1.272 57.596 56.287 0.061 0.000 0.935 106 K CB 0.008 32.519 32.500 0.017 0.000 0.715 106 K HN 0.054 nan 8.250 nan 0.000 0.439 107 V N 0.642 120.610 119.914 0.089 0.000 2.343 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 107 V C 2.051 178.220 176.094 0.125 0.000 1.051 107 V CA 1.631 63.984 62.300 0.089 0.000 1.036 107 V CB -0.584 31.310 31.823 0.119 0.000 0.654 107 V HN 0.317 nan 8.190 nan 0.000 0.451 108 Y N 0.982 121.316 120.300 0.056 0.000 2.315 108 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 108 Y C 2.181 178.097 175.900 0.027 0.000 1.154 108 Y CA 1.835 59.965 58.100 0.051 0.000 1.229 108 Y CB 0.133 38.635 38.460 0.070 0.000 0.980 108 Y HN 0.347 nan 8.280 nan 0.000 0.540 109 D N 0.101 120.447 120.400 -0.090 0.000 2.355 109 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 109 D C 0.837 177.075 176.300 -0.102 0.000 1.010 109 D CA 0.687 54.588 54.000 -0.164 0.000 0.875 109 D CB -0.276 40.484 40.800 -0.066 0.000 0.966 109 D HN 0.279 nan 8.370 nan 0.000 0.512 110 A N 1.052 123.839 122.820 -0.055 0.000 2.466 110 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 110 A C 1.844 179.386 177.584 -0.071 0.000 1.074 110 A CA 0.002 52.009 52.037 -0.049 0.000 0.774 110 A CB 0.549 19.528 19.000 -0.036 0.000 1.015 110 A HN 0.046 nan 8.150 nan 0.000 0.498 111 V N 0.365 120.249 119.914 -0.050 0.000 2.427 111 V HA -0.050 4.069 4.120 -0.000 0.000 0.248 111 V C 1.202 177.219 176.094 -0.128 0.000 1.051 111 V CA 1.831 64.112 62.300 -0.032 0.000 1.048 111 V CB -0.863 30.981 31.823 0.034 0.000 0.666 111 V HN 0.771 nan 8.190 nan 0.000 0.456 112 R N 2.597 122.977 120.500 -0.201 0.000 2.234 112 R HA 0.384 4.724 4.340 -0.000 0.000 0.324 112 R C -2.489 173.584 176.300 -0.378 0.000 1.054 112 R CA -1.740 54.065 56.100 -0.492 0.000 0.912 112 R CB 1.038 31.189 30.300 -0.248 0.000 1.030 112 R HN 0.394 nan 8.270 nan 0.000 0.455 113 P HA 0.101 nan 4.420 nan 0.000 0.280 113 P C -1.237 176.010 177.300 -0.087 0.000 1.272 113 P CA -0.531 62.450 63.100 -0.198 0.000 0.819 113 P CB 0.709 32.312 31.700 -0.161 0.000 1.122 114 E N 0.686 120.916 120.200 0.050 0.000 2.290 114 E HA 0.250 4.600 4.350 -0.000 0.000 0.277 114 E C -0.749 175.968 176.600 0.195 0.000 1.035 114 E CA -0.242 56.251 56.400 0.155 0.000 0.873 114 E CB 0.104 29.948 29.700 0.241 0.000 1.029 114 E HN 0.218 nan 8.360 nan 0.000 0.419 115 I N 6.537 127.239 120.570 0.221 0.000 2.478 115 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 115 I C -0.686 175.674 176.117 0.406 0.000 1.042 115 I CA -0.696 60.736 61.300 0.220 0.000 1.067 115 I CB 0.771 38.856 38.000 0.141 0.000 1.233 115 I HN 0.439 nan 8.210 nan 0.000 0.431 116 F N 4.543 124.698 119.950 0.341 0.000 2.588 116 F HA 0.614 5.141 4.527 -0.000 0.000 0.310 116 F C -0.967 174.970 175.800 0.229 0.000 1.082 116 F CA -1.405 56.771 58.000 0.292 0.000 0.929 116 F CB 1.276 40.369 39.000 0.155 0.000 1.254 116 F HN 0.247 nan 8.300 nan 0.000 0.455 117 F N 3.309 123.185 119.950 -0.123 0.000 2.484 117 F HA 0.333 4.860 4.527 -0.000 0.000 0.360 117 F C 0.940 176.613 175.800 -0.211 0.000 1.101 117 F CA 0.196 57.757 58.000 -0.732 0.000 1.251 117 F CB 1.145 39.636 39.000 -0.848 0.000 1.132 117 F HN 0.775 nan 8.300 nan 0.000 0.570 118 K N 4.410 124.259 120.400 -0.919 0.000 2.312 118 K HA 0.580 4.900 4.320 -0.000 0.000 0.206 118 K C -0.837 175.433 176.600 -0.550 0.000 1.121 118 K CA 0.834 56.861 56.287 -0.433 0.000 0.923 118 K CB 0.504 32.827 32.500 -0.297 0.000 1.162 118 K HN 0.654 nan 8.250 nan 0.000 0.478 119 A N -0.517 121.770 122.820 -0.888 0.000 2.599 119 A HA 0.584 4.904 4.320 -0.000 0.000 0.290 119 A C -1.051 176.284 177.584 -0.415 0.000 1.101 119 A CA -0.304 51.440 52.037 -0.487 0.000 0.674 119 A CB 0.780 19.623 19.000 -0.263 0.000 1.277 119 A HN 0.264 nan 8.150 nan 0.000 0.419 120 T N -1.590 112.906 114.554 -0.097 0.000 2.942 120 T HA 0.716 5.066 4.350 -0.000 0.000 0.289 120 T C -2.095 172.617 174.700 0.019 0.000 1.044 120 T CA -1.638 60.476 62.100 0.024 0.000 1.023 120 T CB 1.701 70.637 68.868 0.113 0.000 1.123 120 T HN 0.296 nan 8.240 nan 0.000 0.512 121 P HA -0.185 nan 4.420 nan 0.000 0.216 121 P C 1.338 178.675 177.300 0.061 0.000 1.153 121 P CA 1.447 64.588 63.100 0.069 0.000 0.858 121 P CB -0.162 31.580 31.700 0.070 0.000 0.789 122 N N 0.322 119.054 118.700 0.053 0.000 2.381 122 N HA -0.139 4.600 4.740 -0.000 0.000 0.182 122 N C 1.567 177.092 175.510 0.024 0.000 1.025 122 N CA 0.822 53.898 53.050 0.045 0.000 0.888 122 N CB -0.702 37.813 38.487 0.047 0.000 0.965 122 N HN 0.208 nan 8.380 nan 0.000 0.438 123 R N -0.361 120.145 120.500 0.011 0.000 2.307 123 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 123 R C 0.194 176.466 176.300 -0.046 0.000 1.000 123 R CA 0.029 56.112 56.100 -0.027 0.000 1.023 123 R CB 0.035 30.304 30.300 -0.052 0.000 0.908 123 R HN 0.208 nan 8.270 nan 0.000 0.473 124 C N 0.667 119.966 119.300 -0.001 0.000 2.351 124 C HA 0.619 5.079 4.460 -0.000 0.000 0.359 124 C C 0.602 175.571 174.990 -0.035 0.000 1.193 124 C CA -0.876 58.154 59.018 0.020 0.000 2.270 124 C CB 1.510 29.355 27.740 0.174 0.000 2.369 124 C HN 0.214 nan 8.230 nan 0.000 0.553 125 V N -0.184 119.678 119.914 -0.086 0.000 3.167 125 V HA 1.074 5.194 4.120 -0.000 0.000 0.310 125 V C -0.127 175.821 176.094 -0.244 0.000 1.207 125 V CA -0.121 62.098 62.300 -0.135 0.000 1.059 125 V CB 1.338 33.102 31.823 -0.098 0.000 1.079 125 V HN 1.097 nan 8.190 nan 0.000 0.446 126 G N -1.117 107.552 108.800 -0.218 0.000 3.211 126 G HA2 0.506 4.466 3.960 -0.000 0.000 0.262 126 G HA3 0.506 4.466 3.960 -0.000 0.000 0.262 126 G C -1.195 173.638 174.900 -0.112 0.000 1.352 126 G CA -0.928 44.038 45.100 -0.224 0.000 1.004 126 G HN 1.218 nan 8.290 nan 0.000 0.559 127 H N -0.518 118.459 119.070 -0.155 0.000 3.107 127 H HA 0.359 4.915 4.556 -0.000 0.000 0.301 127 H C 1.476 176.606 175.328 -0.331 0.000 0.981 127 H CA 1.638 57.605 56.048 -0.135 0.000 1.443 127 H CB 0.229 29.994 29.762 0.006 0.000 1.479 127 H HN 1.266 nan 8.280 nan 0.000 0.564 128 G N 3.712 111.940 108.800 -0.954 0.000 2.268 128 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 128 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 128 G C 0.253 174.712 174.900 -0.734 0.000 1.010 128 G CA 0.248 44.399 45.100 -1.583 0.000 0.618 128 G HN 0.637 nan 8.290 nan 0.000 0.516 129 E N 0.635 120.590 120.200 -0.408 0.000 2.283 129 E HA 0.637 4.986 4.350 -0.000 0.000 0.271 129 E C 0.414 176.903 176.600 -0.186 0.000 1.031 129 E CA -0.110 56.147 56.400 -0.238 0.000 0.868 129 E CB 1.407 31.011 29.700 -0.159 0.000 1.094 129 E HN 0.646 nan 8.360 nan 0.000 0.401 130 A N 2.637 125.380 122.820 -0.128 0.000 2.328 130 A HA 0.393 4.713 4.320 -0.000 0.000 0.284 130 A C 0.241 177.790 177.584 -0.058 0.000 1.160 130 A CA -0.548 51.437 52.037 -0.088 0.000 0.818 130 A CB -0.258 18.704 19.000 -0.063 0.000 1.087 130 A HN 0.631 nan 8.150 nan 0.000 0.504 131 I N -0.046 120.498 120.570 -0.043 0.000 3.079 131 I HA 0.699 4.869 4.170 -0.000 0.000 0.295 131 I C 0.329 176.457 176.117 0.019 0.000 1.094 131 I CA -0.577 60.712 61.300 -0.019 0.000 1.295 131 I CB 1.227 39.218 38.000 -0.014 0.000 1.443 131 I HN 0.594 nan 8.210 nan 0.000 0.607 132 A N 3.405 126.269 122.820 0.074 0.000 2.401 132 A HA 0.746 5.066 4.320 -0.000 0.000 0.310 132 A C -0.813 176.906 177.584 0.223 0.000 1.075 132 A CA -0.624 51.498 52.037 0.142 0.000 0.746 132 A CB 1.668 20.781 19.000 0.188 0.000 1.277 132 A HN 0.552 nan 8.150 nan 0.000 0.425 133 V N 2.892 122.864 119.914 0.096 0.000 2.398 133 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 133 V C 0.619 176.647 176.094 -0.110 0.000 1.026 133 V CA -0.668 61.638 62.300 0.011 0.000 0.868 133 V CB 1.224 33.040 31.823 -0.012 0.000 0.982 133 V HN 0.982 nan 8.190 nan 0.000 0.443 134 R N 2.294 122.591 120.500 -0.338 0.000 2.758 134 R HA 0.003 4.342 4.340 -0.000 0.000 0.263 134 R C 1.640 177.825 176.300 -0.192 0.000 1.010 134 R CA 0.616 56.480 56.100 -0.392 0.000 1.114 134 R CB 0.337 30.307 30.300 -0.549 0.000 0.985 134 R HN 0.949 nan 8.270 nan 0.000 0.439 135 S N 0.379 115.988 115.700 -0.151 0.000 2.423 135 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 135 S C 0.749 175.296 174.600 -0.088 0.000 1.014 135 S CA 1.148 59.291 58.200 -0.094 0.000 0.965 135 S CB -0.012 63.144 63.200 -0.073 0.000 0.785 135 S HN 0.758 nan 8.310 nan 0.000 0.495 136 D N 0.752 121.084 120.400 -0.114 0.000 2.738 136 D HA 0.365 5.005 4.640 -0.000 0.000 0.246 136 D C -0.416 175.828 176.300 -0.093 0.000 1.270 136 D CA -0.315 53.627 54.000 -0.097 0.000 0.833 136 D CB 0.028 40.761 40.800 -0.111 0.000 1.040 136 D HN 0.206 nan 8.370 nan 0.000 0.487 137 S N -0.226 115.425 115.700 -0.081 0.000 2.672 137 S HA 0.307 4.776 4.470 -0.000 0.000 0.291 137 S C -0.049 174.551 174.600 0.001 0.000 1.145 137 S CA -0.510 57.660 58.200 -0.050 0.000 1.013 137 S CB 1.556 64.696 63.200 -0.101 0.000 1.017 137 S HN -0.070 nan 8.310 nan 0.000 0.487 138 E N 2.644 122.879 120.200 0.057 0.000 2.474 138 E HA 0.248 4.598 4.350 -0.000 0.000 0.195 138 E C -0.921 175.798 176.600 0.199 0.000 1.039 138 E CA 0.212 56.665 56.400 0.088 0.000 0.881 138 E CB 0.440 30.180 29.700 0.067 0.000 0.970 138 E HN 0.592 nan 8.360 nan 0.000 0.486 139 W N 0.845 122.128 121.300 -0.028 0.000 2.258 139 W HA 0.362 5.022 4.660 -0.000 0.000 0.287 139 W C -1.276 175.231 176.519 -0.021 0.000 1.024 139 W CA -0.754 56.580 57.345 -0.019 0.000 1.377 139 W CB 0.411 29.864 29.460 -0.012 0.000 1.351 139 W HN -0.380 nan 8.180 nan 0.000 0.334 140 T N 5.467 119.982 114.554 -0.065 0.000 2.794 140 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 140 T C -0.505 174.083 174.700 -0.187 0.000 0.987 140 T CA -0.320 61.672 62.100 -0.180 0.000 0.993 140 T CB 1.108 69.936 68.868 -0.066 0.000 0.939 140 T HN 0.180 nan 8.240 nan 0.000 0.449 141 L N 5.379 126.439 121.223 -0.273 0.000 2.362 141 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 141 L C -2.272 174.516 176.870 -0.136 0.000 1.002 141 L CA -2.582 52.134 54.840 -0.207 0.000 0.818 141 L CB 2.644 44.523 42.059 -0.299 0.000 1.298 141 L HN 0.369 nan 8.230 nan 0.000 0.420 142 P HA 0.175 nan 4.420 nan 0.000 0.287 142 P C -1.253 176.002 177.300 -0.075 0.000 1.281 142 P CA -0.375 62.688 63.100 -0.061 0.000 0.781 142 P CB 0.846 32.526 31.700 -0.034 0.000 0.903 143 E N 5.277 125.447 120.200 -0.049 0.000 2.035 143 E HA 0.244 4.593 4.350 -0.000 0.000 0.271 143 E C -2.116 174.481 176.600 -0.005 0.000 0.953 143 E CA -2.204 54.172 56.400 -0.039 0.000 0.777 143 E CB 0.934 30.620 29.700 -0.023 0.000 1.104 143 E HN 0.378 nan 8.360 nan 0.000 0.408 144 P HA 0.060 nan 4.420 nan 0.000 0.276 144 P C -0.840 176.475 177.300 0.025 0.000 1.264 144 P CA 0.136 63.245 63.100 0.016 0.000 0.769 144 P CB 0.814 32.524 31.700 0.017 0.000 0.840 145 E N 1.926 122.161 120.200 0.057 0.000 2.367 145 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 145 E C -0.897 175.763 176.600 0.099 0.000 0.903 145 E CA -1.269 55.187 56.400 0.093 0.000 0.764 145 E CB 1.880 31.642 29.700 0.103 0.000 1.252 145 E HN 0.235 nan 8.360 nan 0.000 0.446 146 L N 1.527 122.826 121.223 0.126 0.000 2.326 146 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 146 L C -0.943 175.987 176.870 0.099 0.000 1.092 146 L CA 0.125 55.035 54.840 0.116 0.000 0.810 146 L CB 0.908 43.040 42.059 0.121 0.000 1.153 146 L HN 0.703 nan 8.230 nan 0.000 0.439 147 A N 4.428 127.297 122.820 0.081 0.000 2.469 147 A HA 0.835 5.155 4.320 -0.000 0.000 0.299 147 A C -1.167 176.401 177.584 -0.027 0.000 1.098 147 A CA -0.182 51.859 52.037 0.008 0.000 0.737 147 A CB 1.770 20.741 19.000 -0.049 0.000 1.312 147 A HN 1.015 nan 8.150 nan 0.000 0.414 148 V N -1.131 118.706 119.914 -0.127 0.000 2.769 148 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 148 V C -0.509 175.450 176.094 -0.226 0.000 1.061 148 V CA -0.843 61.299 62.300 -0.264 0.000 0.931 148 V CB 1.396 33.013 31.823 -0.344 0.000 1.010 148 V HN 0.671 nan 8.190 nan 0.000 0.433 149 V N 4.697 124.468 119.914 -0.238 0.000 2.350 149 V HA 0.453 4.573 4.120 -0.000 0.000 0.276 149 V C -0.184 175.815 176.094 -0.158 0.000 1.028 149 V CA -0.283 61.910 62.300 -0.178 0.000 0.860 149 V CB 0.814 32.553 31.823 -0.139 0.000 0.990 149 V HN 0.678 nan 8.190 nan 0.000 0.453 150 L N 4.984 126.131 121.223 -0.126 0.000 2.344 150 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 150 L C 0.220 177.047 176.870 -0.073 0.000 1.035 150 L CA -0.308 54.470 54.840 -0.104 0.000 0.807 150 L CB 1.527 43.525 42.059 -0.102 0.000 1.237 150 L HN 0.819 nan 8.230 nan 0.000 0.442 151 D N -0.977 119.387 120.400 -0.061 0.000 2.478 151 D HA 0.179 4.819 4.640 -0.000 0.000 0.263 151 D C 0.878 177.151 176.300 -0.044 0.000 1.153 151 D CA -0.051 53.923 54.000 -0.043 0.000 1.038 151 D CB 0.620 41.400 40.800 -0.032 0.000 1.120 151 D HN 0.441 nan 8.370 nan 0.000 0.564 152 S N -0.373 115.308 115.700 -0.033 0.000 2.469 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 152 S C 0.995 175.568 174.600 -0.045 0.000 0.998 152 S CA 0.429 58.608 58.200 -0.034 0.000 0.957 152 S CB -0.511 62.676 63.200 -0.021 0.000 0.764 152 S HN 0.484 nan 8.310 nan 0.000 0.514 153 N N 1.337 120.011 118.700 -0.044 0.000 2.398 153 N HA 0.181 4.921 4.740 -0.000 0.000 0.188 153 N C 1.335 176.810 175.510 -0.058 0.000 1.122 153 N CA 0.831 53.852 53.050 -0.047 0.000 0.866 153 N CB 0.303 38.767 38.487 -0.038 0.000 0.970 153 N HN 0.693 nan 8.380 nan 0.000 0.462 154 G N 1.046 109.807 108.800 -0.066 0.000 2.175 154 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 154 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 154 G C 0.175 175.032 174.900 -0.071 0.000 0.982 154 G CA 0.113 45.167 45.100 -0.077 0.000 0.641 154 G HN 0.432 nan 8.290 nan 0.000 0.527 155 K N 0.889 121.254 120.400 -0.059 0.000 2.401 155 K HA 0.446 4.765 4.320 -0.000 0.000 0.278 155 K C 0.688 177.242 176.600 -0.077 0.000 1.018 155 K CA -0.518 55.736 56.287 -0.054 0.000 0.981 155 K CB 0.120 32.598 32.500 -0.037 0.000 0.933 155 K HN 0.256 nan 8.250 nan 0.000 0.477 156 I N 6.577 127.091 120.570 -0.094 0.000 2.452 156 I HA -0.050 4.119 4.170 -0.000 0.000 0.287 156 I C 0.929 176.971 176.117 -0.125 0.000 1.079 156 I CA -0.039 61.162 61.300 -0.165 0.000 1.387 156 I CB 0.656 38.510 38.000 -0.242 0.000 1.404 156 I HN 0.687 nan 8.210 nan 0.000 0.522 157 L N 6.053 127.198 121.223 -0.131 0.000 2.513 157 L HA 0.403 4.743 4.340 -0.000 0.000 0.222 157 L C 0.973 177.802 176.870 -0.069 0.000 1.096 157 L CA 0.026 54.827 54.840 -0.064 0.000 0.857 157 L CB -0.045 41.985 42.059 -0.048 0.000 1.026 157 L HN 0.828 nan 8.230 nan 0.000 0.469 158 G N -1.656 107.040 108.800 -0.173 0.000 2.320 158 G HA2 0.345 4.305 3.960 -0.000 0.000 0.296 158 G HA3 0.345 4.305 3.960 -0.000 0.000 0.296 158 G C -2.187 172.542 174.900 -0.284 0.000 1.306 158 G CA -0.606 44.424 45.100 -0.117 0.000 0.836 158 G HN -0.196 nan 8.290 nan 0.000 0.517 159 Y N -1.051 119.232 120.300 -0.029 0.000 2.536 159 Y HA 0.821 5.371 4.550 -0.000 0.000 0.347 159 Y C 0.581 176.478 175.900 -0.005 0.000 1.000 159 Y CA -0.519 57.565 58.100 -0.028 0.000 1.051 159 Y CB 2.941 41.382 38.460 -0.032 0.000 1.259 159 Y HN 0.742 nan 8.280 nan 0.000 0.468 160 T N 1.507 116.157 114.554 0.160 0.000 2.792 160 T HA 0.572 4.922 4.350 -0.000 0.000 0.303 160 T C -1.440 173.337 174.700 0.128 0.000 1.310 160 T CA -0.646 61.538 62.100 0.140 0.000 1.007 160 T CB 0.836 69.802 68.868 0.163 0.000 1.335 160 T HN 0.483 nan 8.240 nan 0.000 0.504 161 I N 3.050 123.698 120.570 0.130 0.000 2.416 161 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 161 I C 0.184 176.389 176.117 0.147 0.000 1.051 161 I CA -0.280 61.088 61.300 0.113 0.000 1.375 161 I CB 1.124 39.176 38.000 0.087 0.000 1.407 161 I HN 0.546 nan 8.210 nan 0.000 0.516 162 M N 5.964 125.633 119.600 0.114 0.000 2.535 162 M HA 0.376 4.856 4.480 -0.000 0.000 0.314 162 M C -1.415 174.936 176.300 0.086 0.000 1.153 162 M CA -0.530 54.842 55.300 0.121 0.000 0.924 162 M CB 2.081 34.719 32.600 0.063 0.000 1.710 162 M HN 0.394 nan 8.290 nan 0.000 0.451 163 D N 2.703 123.152 120.400 0.081 0.000 2.464 163 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 163 D C -1.370 174.947 176.300 0.028 0.000 1.104 163 D CA -0.149 53.878 54.000 0.046 0.000 0.883 163 D CB 0.866 41.689 40.800 0.038 0.000 1.050 163 D HN 0.561 nan 8.370 nan 0.000 0.524 164 D N 3.921 124.339 120.400 0.031 0.000 2.498 164 D HA 0.038 4.678 4.640 -0.000 0.000 0.229 164 D C -0.251 176.049 176.300 -0.000 0.000 1.188 164 D CA -0.325 53.694 54.000 0.033 0.000 1.028 164 D CB 0.135 40.992 40.800 0.094 0.000 1.087 164 D HN 0.033 nan 8.370 nan 0.000 0.510 165 V N 2.699 122.598 119.914 -0.024 0.000 2.529 165 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 165 V C 0.508 176.608 176.094 0.009 0.000 1.028 165 V CA 0.013 62.303 62.300 -0.017 0.000 1.074 165 V CB 0.855 32.672 31.823 -0.009 0.000 0.958 165 V HN 0.458 nan 8.190 nan 0.000 0.481 166 S N 3.199 118.889 115.700 -0.018 0.000 2.614 166 S HA 0.636 5.106 4.470 -0.000 0.000 0.288 166 S C 0.061 174.585 174.600 -0.126 0.000 1.137 166 S CA -0.431 57.740 58.200 -0.047 0.000 0.992 166 S CB 1.799 64.917 63.200 -0.136 0.000 1.026 166 S HN 1.052 nan 8.310 nan 0.000 0.486 167 A N 3.370 126.143 122.820 -0.078 0.000 2.797 167 A HA 0.250 4.570 4.320 -0.000 0.000 0.296 167 A C 1.404 178.844 177.584 -0.240 0.000 1.580 167 A CA -0.334 51.606 52.037 -0.162 0.000 1.277 167 A CB -0.156 18.760 19.000 -0.140 0.000 1.101 167 A HN 0.687 nan 8.150 nan 0.000 0.562 168 R N 1.575 121.767 120.500 -0.514 0.000 2.152 168 R HA -0.130 4.209 4.340 -0.000 0.000 0.232 168 R C 1.123 177.237 176.300 -0.310 0.000 1.117 168 R CA 1.529 57.177 56.100 -0.753 0.000 0.981 168 R CB -0.238 28.918 30.300 -1.907 0.000 0.870 168 R HN 0.900 nan 8.270 nan 0.000 0.451 169 D N 0.458 120.874 120.400 0.028 0.000 2.178 169 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 169 D C 1.979 178.379 176.300 0.166 0.000 0.974 169 D CA 0.784 54.972 54.000 0.314 0.000 0.841 169 D CB -0.530 40.463 40.800 0.321 0.000 0.953 169 D HN 0.216 nan 8.370 nan 0.000 0.478 170 L N 0.282 121.548 121.223 0.072 0.000 2.072 170 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 170 L C 2.805 179.797 176.870 0.202 0.000 1.079 170 L CA 1.187 56.083 54.840 0.093 0.000 0.752 170 L CB -0.653 41.400 42.059 -0.010 0.000 0.906 170 L HN 0.059 nan 8.230 nan 0.000 0.436 171 E N 0.915 121.178 120.200 0.106 0.000 2.051 171 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 171 E C 2.247 178.942 176.600 0.158 0.000 0.991 171 E CA 1.359 57.824 56.400 0.108 0.000 0.799 171 E CB 0.026 29.736 29.700 0.018 0.000 0.748 171 E HN 0.423 nan 8.360 nan 0.000 0.449 172 A N 1.134 124.060 122.820 0.178 0.000 1.908 172 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 172 A C 1.971 179.663 177.584 0.180 0.000 1.181 172 A CA 1.758 53.926 52.037 0.219 0.000 0.627 172 A CB -0.612 18.574 19.000 0.310 0.000 0.818 172 A HN 0.362 nan 8.150 nan 0.000 0.445 173 E N -1.001 119.320 120.200 0.201 0.000 2.070 173 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 173 E C 0.102 176.766 176.600 0.106 0.000 1.004 173 E CA 1.070 57.590 56.400 0.199 0.000 0.805 173 E CB 0.020 29.915 29.700 0.326 0.000 0.744 173 E HN 0.508 nan 8.360 nan 0.000 0.451 174 N N -2.045 116.683 118.700 0.046 0.000 2.554 174 N HA 0.041 4.780 4.740 -0.000 0.000 0.271 174 N C -2.513 172.896 175.510 -0.170 0.000 1.081 174 N CA -1.114 51.809 53.050 -0.212 0.000 0.994 174 N CB 1.645 39.712 38.487 -0.700 0.000 1.641 174 N HN -0.278 nan 8.380 nan 0.000 0.511 175 P HA -0.070 nan 4.420 nan 0.000 0.221 175 P C 1.373 178.621 177.300 -0.087 0.000 1.145 175 P CA 0.822 63.879 63.100 -0.072 0.000 0.795 175 P CB 0.548 32.181 31.700 -0.112 0.000 0.775 176 L N -2.405 118.707 121.223 -0.184 0.000 2.465 176 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 176 L C 1.817 178.656 176.870 -0.051 0.000 1.145 176 L CA 0.861 55.611 54.840 -0.150 0.000 0.834 176 L CB -0.912 41.018 42.059 -0.214 0.000 0.944 176 L HN -0.050 nan 8.230 nan 0.000 0.451 177 Y N -1.220 119.083 120.300 0.005 0.000 2.490 177 Y HA 0.003 4.553 4.550 -0.000 0.000 0.281 177 Y C 1.808 177.704 175.900 -0.007 0.000 1.174 177 Y CA -0.630 57.472 58.100 0.003 0.000 1.295 177 Y CB -0.370 38.092 38.460 0.003 0.000 1.062 177 Y HN 0.059 nan 8.280 nan 0.000 0.522 178 L N 1.652 122.937 121.223 0.103 0.000 2.043 178 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 178 L C -0.741 176.139 176.870 0.017 0.000 1.075 178 L CA 2.048 56.897 54.840 0.015 0.000 0.752 178 L CB -1.449 40.580 42.059 -0.050 0.000 0.891 178 L HN 0.004 nan 8.230 nan 0.000 0.432 179 P HA -0.197 nan 4.420 nan 0.000 0.215 179 P C 1.474 178.838 177.300 0.107 0.000 1.153 179 P CA 1.536 64.693 63.100 0.095 0.000 0.853 179 P CB -0.090 31.673 31.700 0.105 0.000 0.788 180 Q N -0.357 119.503 119.800 0.100 0.000 2.124 180 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 180 Q C 2.232 178.274 176.000 0.071 0.000 0.977 180 Q CA 1.951 57.797 55.803 0.073 0.000 0.850 180 Q CB -0.618 28.131 28.738 0.018 0.000 0.901 180 Q HN 0.343 nan 8.270 nan 0.000 0.429 181 S N -0.310 115.427 115.700 0.061 0.000 2.481 181 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 181 S C 1.607 176.293 174.600 0.143 0.000 0.996 181 S CA 0.486 58.712 58.200 0.044 0.000 0.942 181 S CB 0.233 63.428 63.200 -0.009 0.000 0.768 181 S HN 0.127 nan 8.310 nan 0.000 0.520 182 K N 0.422 120.905 120.400 0.138 0.000 2.344 182 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 182 K C 0.197 176.845 176.600 0.081 0.000 1.132 182 K CA 0.287 56.632 56.287 0.096 0.000 0.935 182 K CB 0.268 32.774 32.500 0.010 0.000 1.089 182 K HN 0.404 nan 8.250 nan 0.000 0.496 183 I N 2.801 123.464 120.570 0.156 0.000 2.307 183 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 183 I C -0.779 175.456 176.117 0.197 0.000 1.054 183 I CA -0.837 60.519 61.300 0.093 0.000 1.218 183 I CB 0.313 38.398 38.000 0.141 0.000 1.398 183 I HN 0.076 nan 8.210 nan 0.000 0.475 184 Y N 4.001 124.307 120.300 0.011 0.000 2.818 184 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 184 Y C -0.727 175.175 175.900 0.004 0.000 1.283 184 Y CA -1.801 56.303 58.100 0.007 0.000 1.075 184 Y CB 0.569 39.026 38.460 -0.005 0.000 1.370 184 Y HN 0.342 nan 8.280 nan 0.000 0.448 185 A N 1.020 123.957 122.820 0.196 0.000 2.491 185 A HA 0.460 4.780 4.320 -0.000 0.000 0.261 185 A C 1.334 178.946 177.584 0.048 0.000 1.101 185 A CA 0.665 52.752 52.037 0.083 0.000 0.772 185 A CB -1.369 17.691 19.000 0.101 0.000 1.043 185 A HN 2.356 nan 8.150 nan 0.000 0.501 186 G N 0.774 109.532 108.800 -0.069 0.000 2.160 186 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.251 186 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.251 186 G C 0.963 175.737 174.900 -0.211 0.000 1.008 186 G CA 0.907 45.960 45.100 -0.078 0.000 0.724 186 G HN 2.205 nan 8.290 nan 0.000 0.514 187 C N -1.523 117.459 119.300 -0.529 0.000 2.626 187 C HA 0.693 5.153 4.460 -0.000 0.000 0.266 187 C C 1.265 176.054 174.990 -0.335 0.000 1.317 187 C CA -0.641 57.893 59.018 -0.805 0.000 1.716 187 C CB -1.357 25.517 27.740 -1.444 0.000 1.819 187 C HN 1.192 nan 8.230 nan 0.000 0.578 188 C N 1.519 120.706 119.300 -0.189 0.000 2.782 188 C HA 0.801 5.261 4.460 -0.000 0.000 0.328 188 C C -0.348 174.647 174.990 0.008 0.000 1.145 188 C CA 0.581 59.560 59.018 -0.064 0.000 1.358 188 C CB 0.757 28.465 27.740 -0.053 0.000 1.841 188 C HN 0.897 nan 8.230 nan 0.000 0.477 189 A N 4.367 127.228 122.820 0.067 0.000 2.449 189 A HA 1.003 5.322 4.320 -0.000 0.000 0.302 189 A C -1.109 176.590 177.584 0.192 0.000 1.048 189 A CA -0.411 51.658 52.037 0.053 0.000 0.708 189 A CB 1.079 20.078 19.000 -0.003 0.000 1.274 189 A HN 1.759 nan 8.150 nan 0.000 0.410 190 F N -0.464 119.485 119.950 -0.002 0.000 2.713 190 F HA 0.908 5.435 4.527 -0.000 0.000 0.311 190 F C 0.238 176.056 175.800 0.030 0.000 1.141 190 F CA -0.186 57.820 58.000 0.011 0.000 0.939 190 F CB 0.978 39.977 39.000 -0.002 0.000 1.325 190 F HN 1.931 nan 8.300 nan 0.000 0.453 191 G N 0.640 109.560 108.800 0.200 0.000 2.280 191 G HA2 0.095 4.055 3.960 -0.000 0.000 0.277 191 G HA3 0.095 4.055 3.960 -0.000 0.000 0.277 191 G C -2.881 172.046 174.900 0.045 0.000 1.288 191 G CA -0.276 44.882 45.100 0.096 0.000 1.075 191 G HN 0.628 nan 8.290 nan 0.000 0.480 192 P HA 0.149 nan 4.420 nan 0.000 0.226 192 P C 0.903 178.255 177.300 0.086 0.000 1.153 192 P CA 2.045 65.104 63.100 -0.069 0.000 0.777 192 P CB 0.006 31.493 31.700 -0.354 0.000 0.794 193 V N -3.819 116.163 119.914 0.113 0.000 3.141 193 V HA 0.585 4.704 4.120 -0.000 0.000 0.312 193 V C -0.622 175.565 176.094 0.155 0.000 1.157 193 V CA -1.623 60.781 62.300 0.173 0.000 1.041 193 V CB 2.261 34.185 31.823 0.169 0.000 1.071 193 V HN -0.290 nan 8.190 nan 0.000 0.441 194 I N 2.502 123.155 120.570 0.138 0.000 2.355 194 I HA 0.520 4.689 4.170 -0.000 0.000 0.288 194 I C -0.142 176.009 176.117 0.057 0.000 0.999 194 I CA -0.989 60.372 61.300 0.101 0.000 1.163 194 I CB 1.850 39.897 38.000 0.078 0.000 1.316 194 I HN 0.761 nan 8.210 nan 0.000 0.454 195 V N 2.908 122.863 119.914 0.069 0.000 2.509 195 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 195 V C 0.550 176.668 176.094 0.040 0.000 1.047 195 V CA -0.440 61.882 62.300 0.037 0.000 0.952 195 V CB 0.962 32.816 31.823 0.052 0.000 0.988 195 V HN 0.813 nan 8.190 nan 0.000 0.469 196 T N 1.672 116.188 114.554 -0.062 0.000 2.856 196 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 196 T C 1.323 176.087 174.700 0.107 0.000 1.062 196 T CA 0.477 62.539 62.100 -0.064 0.000 1.083 196 T CB 1.040 69.678 68.868 -0.383 0.000 0.984 196 T HN 0.937 nan 8.240 nan 0.000 0.542 197 S N 1.037 116.838 115.700 0.169 0.000 2.374 197 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 197 S C 1.710 176.427 174.600 0.196 0.000 1.037 197 S CA 1.789 60.139 58.200 0.249 0.000 1.024 197 S CB -0.914 62.395 63.200 0.181 0.000 0.861 197 S HN 0.943 nan 8.310 nan 0.000 0.456 198 D N 0.478 120.986 120.400 0.179 0.000 2.350 198 D HA -0.080 4.559 4.640 -0.000 0.000 0.216 198 D C 1.450 177.803 176.300 0.087 0.000 0.968 198 D CA 0.547 54.628 54.000 0.136 0.000 0.894 198 D CB -0.507 40.396 40.800 0.172 0.000 0.909 198 D HN 0.417 nan 8.370 nan 0.000 0.520 199 E N -0.037 120.206 120.200 0.071 0.000 2.358 199 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 199 E C 0.569 177.157 176.600 -0.021 0.000 1.010 199 E CA 0.264 56.679 56.400 0.025 0.000 0.856 199 E CB 0.765 30.474 29.700 0.015 0.000 0.795 199 E HN 0.478 nan 8.360 nan 0.000 0.504 200 I N 1.835 122.375 120.570 -0.050 0.000 2.420 200 I HA 0.116 4.286 4.170 -0.000 0.000 0.282 200 I C 1.013 177.066 176.117 -0.107 0.000 1.019 200 I CA -0.456 60.747 61.300 -0.162 0.000 1.130 200 I CB 1.518 39.245 38.000 -0.456 0.000 1.262 200 I HN -0.307 nan 8.210 nan 0.000 0.454 201 K N 2.829 123.190 120.400 -0.065 0.000 2.031 201 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 201 K C 0.672 177.254 176.600 -0.030 0.000 1.049 201 K CA 1.146 57.419 56.287 -0.024 0.000 0.939 201 K CB -0.110 32.386 32.500 -0.007 0.000 0.717 201 K HN 0.415 nan 8.250 nan 0.000 0.438 202 N N 0.920 119.585 118.700 -0.058 0.000 2.623 202 N HA 0.136 4.876 4.740 -0.000 0.000 0.256 202 N C -2.223 173.206 175.510 -0.136 0.000 1.045 202 N CA -2.031 50.996 53.050 -0.039 0.000 0.863 202 N CB 1.474 39.971 38.487 0.017 0.000 1.182 202 N HN -0.196 nan 8.380 nan 0.000 0.523 203 P HA -0.088 nan 4.420 nan 0.000 0.222 203 P C 0.193 177.245 177.300 -0.413 0.000 1.147 203 P CA 1.087 63.908 63.100 -0.464 0.000 0.790 203 P CB 0.028 31.377 31.700 -0.586 0.000 0.780 204 Y N -0.633 119.657 120.300 -0.018 0.000 2.537 204 Y HA 0.280 4.830 4.550 -0.001 0.000 0.303 204 Y C 1.301 177.205 175.900 0.008 0.000 1.176 204 Y CA -0.127 57.974 58.100 0.002 0.000 1.273 204 Y CB 0.170 38.631 38.460 0.002 0.000 1.110 204 Y HN -0.087 nan 8.280 nan 0.000 0.518 205 S N 1.111 116.855 115.700 0.074 0.000 2.472 205 S HA 0.461 4.931 4.470 -0.000 0.000 0.191 205 S C -1.090 173.520 174.600 0.017 0.000 1.244 205 S CA -0.405 57.828 58.200 0.057 0.000 1.227 205 S CB -0.640 62.589 63.200 0.048 0.000 1.381 205 S HN 0.263 nan 8.310 nan 0.000 0.394 206 L N 1.599 122.835 121.223 0.020 0.000 2.386 206 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 206 L C -0.590 176.301 176.870 0.034 0.000 0.993 206 L CA -0.974 53.868 54.840 0.003 0.000 0.819 206 L CB 1.788 43.824 42.059 -0.037 0.000 1.294 206 L HN 0.271 nan 8.230 nan 0.000 0.414 207 D N 3.421 123.836 120.400 0.025 0.000 2.302 207 D HA 0.445 5.085 4.640 -0.000 0.000 0.248 207 D C -0.361 175.957 176.300 0.031 0.000 1.094 207 D CA 0.254 54.272 54.000 0.031 0.000 0.897 207 D CB 2.222 43.034 40.800 0.021 0.000 1.200 207 D HN 0.272 nan 8.370 nan 0.000 0.429 208 I N 1.637 122.227 120.570 0.034 0.000 2.439 208 I HA 0.112 4.282 4.170 -0.000 0.000 0.283 208 I C -0.246 175.889 176.117 0.030 0.000 1.023 208 I CA -0.439 60.881 61.300 0.033 0.000 1.100 208 I CB 1.708 39.727 38.000 0.032 0.000 1.238 208 I HN -0.001 nan 8.210 nan 0.000 0.445 209 T N 6.768 121.344 114.554 0.036 0.000 2.758 209 T HA 0.467 4.816 4.350 -0.000 0.000 0.285 209 T C -0.448 174.293 174.700 0.067 0.000 0.981 209 T CA -0.410 61.717 62.100 0.044 0.000 0.965 209 T CB 1.564 70.451 68.868 0.032 0.000 0.927 209 T HN 0.222 nan 8.240 nan 0.000 0.448 210 L N 3.570 124.855 121.223 0.104 0.000 2.325 210 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 210 L C -0.534 176.449 176.870 0.187 0.000 1.054 210 L CA -0.123 54.803 54.840 0.144 0.000 0.804 210 L CB 0.752 42.914 42.059 0.171 0.000 1.200 210 L HN 0.512 nan 8.230 nan 0.000 0.436 211 K N 5.826 126.327 120.400 0.169 0.000 2.482 211 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 211 K C -1.432 175.283 176.600 0.191 0.000 0.936 211 K CA -0.405 55.991 56.287 0.181 0.000 0.791 211 K CB 2.044 34.610 32.500 0.111 0.000 1.213 211 K HN 0.533 nan 8.250 nan 0.000 0.428 212 I N 3.467 124.189 120.570 0.253 0.000 2.371 212 I HA 0.200 4.369 4.170 -0.000 0.000 0.282 212 I C -0.426 175.830 176.117 0.233 0.000 1.031 212 I CA -1.061 60.380 61.300 0.235 0.000 1.180 212 I CB 1.440 39.620 38.000 0.299 0.000 1.336 212 I HN 0.180 nan 8.210 nan 0.000 0.467 213 V N 6.748 126.753 119.914 0.152 0.000 2.530 213 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 213 V C 0.346 176.496 176.094 0.092 0.000 1.048 213 V CA -0.376 61.998 62.300 0.124 0.000 0.997 213 V CB 1.209 33.083 31.823 0.086 0.000 0.987 213 V HN 0.670 nan 8.190 nan 0.000 0.477 214 R N 3.498 124.051 120.500 0.088 0.000 2.422 214 R HA 0.396 4.736 4.340 -0.000 0.000 0.307 214 R C -0.479 175.834 176.300 0.021 0.000 1.004 214 R CA -0.465 55.642 56.100 0.012 0.000 0.882 214 R CB 0.600 30.850 30.300 -0.084 0.000 1.164 214 R HN 0.889 nan 8.270 nan 0.000 0.489 215 E N 2.687 122.892 120.200 0.009 0.000 2.302 215 E HA -0.208 4.141 4.350 -0.000 0.000 0.186 215 E C 0.423 177.038 176.600 0.025 0.000 1.444 215 E CA 0.825 57.232 56.400 0.012 0.000 0.671 215 E CB -1.066 28.636 29.700 0.003 0.000 1.122 215 E HN 1.129 nan 8.360 nan 0.000 0.366 216 G N 1.024 109.842 108.800 0.029 0.000 2.296 216 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.282 216 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.282 216 G C 0.099 175.023 174.900 0.039 0.000 1.014 216 G CA 0.832 45.950 45.100 0.031 0.000 0.812 216 G HN 0.394 nan 8.290 nan 0.000 0.508 217 R N -0.309 120.225 120.500 0.057 0.000 2.533 217 R HA 0.412 4.752 4.340 -0.000 0.000 0.288 217 R C -0.624 175.743 176.300 0.111 0.000 1.039 217 R CA -0.686 55.457 56.100 0.072 0.000 0.909 217 R CB 1.464 31.808 30.300 0.073 0.000 1.195 217 R HN 0.220 nan 8.270 nan 0.000 0.438 218 V N 7.141 127.113 119.914 0.097 0.000 2.377 218 V HA 0.048 4.168 4.120 -0.000 0.000 0.254 218 V C 1.394 177.584 176.094 0.160 0.000 1.060 218 V CA 0.213 62.582 62.300 0.116 0.000 1.068 218 V CB -0.420 31.436 31.823 0.055 0.000 1.113 218 V HN 0.743 nan 8.190 nan 0.000 0.484 219 F N 5.404 125.401 119.950 0.078 0.000 2.259 219 F HA 0.147 4.673 4.527 -0.000 0.000 0.298 219 F C 0.620 176.525 175.800 0.175 0.000 1.088 219 F CA 0.818 58.879 58.000 0.102 0.000 1.358 219 F CB 0.307 39.368 39.000 0.102 0.000 1.040 219 F HN 0.399 nan 8.300 nan 0.000 0.505 220 F N 0.434 120.370 119.950 -0.024 0.000 2.619 220 F HA 0.416 4.943 4.527 -0.000 0.000 0.308 220 F C -1.284 174.503 175.800 -0.023 0.000 1.097 220 F CA -0.784 57.151 58.000 -0.108 0.000 0.953 220 F CB 1.416 40.372 39.000 -0.073 0.000 1.287 220 F HN -0.149 nan 8.300 nan 0.000 0.446 221 E N 3.407 123.158 120.200 -0.748 0.000 2.367 221 E HA 0.547 4.897 4.350 -0.000 0.000 0.292 221 E C -1.566 174.663 176.600 -0.619 0.000 0.900 221 E CA -0.553 55.613 56.400 -0.390 0.000 0.807 221 E CB 1.418 31.010 29.700 -0.180 0.000 1.337 221 E HN 0.970 nan 8.360 nan 0.000 0.394 222 G N 1.447 110.103 108.800 -0.239 0.000 2.630 222 G HA2 0.758 4.718 3.960 -0.000 0.000 0.296 222 G HA3 0.758 4.718 3.960 -0.000 0.000 0.296 222 G C -1.021 173.898 174.900 0.032 0.000 1.285 222 G CA -0.468 44.581 45.100 -0.085 0.000 0.958 222 G HN 0.600 nan 8.290 nan 0.000 0.479 223 S N -2.159 113.547 115.700 0.011 0.000 2.565 223 S HA 0.771 5.241 4.470 -0.000 0.000 0.269 223 S C -1.596 173.007 174.600 0.005 0.000 1.153 223 S CA -0.788 57.421 58.200 0.015 0.000 0.835 223 S CB 1.817 65.021 63.200 0.007 0.000 1.122 223 S HN 1.722 nan 8.310 nan 0.000 0.462 224 V N 1.473 121.389 119.914 0.004 0.000 2.969 224 V HA 0.559 4.678 4.120 -0.000 0.000 0.304 224 V C -1.450 174.673 176.094 0.049 0.000 1.192 224 V CA -0.660 61.645 62.300 0.009 0.000 0.962 224 V CB 2.061 33.851 31.823 -0.055 0.000 1.045 224 V HN 1.087 nan 8.190 nan 0.000 0.428 225 N N 2.194 120.945 118.700 0.086 0.000 2.508 225 N HA 0.240 4.979 4.740 -0.000 0.000 0.285 225 N C 1.016 176.651 175.510 0.209 0.000 1.144 225 N CA 0.457 53.575 53.050 0.114 0.000 0.978 225 N CB 2.152 40.692 38.487 0.088 0.000 1.180 225 N HN 0.903 nan 8.380 nan 0.000 0.484 226 T N -0.769 113.908 114.554 0.205 0.000 3.118 226 T HA -0.102 4.248 4.350 -0.000 0.000 0.260 226 T C 1.201 176.046 174.700 0.243 0.000 1.139 226 T CA 0.566 62.829 62.100 0.272 0.000 1.085 226 T CB -0.419 68.552 68.868 0.172 0.000 0.934 226 T HN 0.655 nan 8.240 nan 0.000 0.518 227 N N 1.711 120.524 118.700 0.189 0.000 2.520 227 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 227 N C 1.362 176.944 175.510 0.120 0.000 1.068 227 N CA 0.541 53.676 53.050 0.142 0.000 0.911 227 N CB -0.318 38.230 38.487 0.102 0.000 0.961 227 N HN 0.222 nan 8.380 nan 0.000 0.446 228 K N -0.156 120.356 120.400 0.187 0.000 2.487 228 K HA 0.088 4.407 4.320 -0.000 0.000 0.192 228 K C 0.334 177.009 176.600 0.124 0.000 1.027 228 K CA -0.106 56.310 56.287 0.214 0.000 1.054 228 K CB -0.125 32.567 32.500 0.320 0.000 0.824 228 K HN 0.419 nan 8.250 nan 0.000 0.510 229 M N 1.606 121.153 119.600 -0.088 0.000 2.184 229 M HA 0.030 4.510 4.480 -0.000 0.000 0.351 229 M C 0.828 177.025 176.300 -0.172 0.000 1.395 229 M CA 0.033 55.072 55.300 -0.434 0.000 1.117 229 M CB 0.634 33.020 32.600 -0.356 0.000 1.708 229 M HN -0.149 nan 8.290 nan 0.000 0.468 230 R N 2.458 122.891 120.500 -0.112 0.000 2.087 230 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 230 R C 0.415 176.677 176.300 -0.064 0.000 1.114 230 R CA 0.635 56.715 56.100 -0.033 0.000 1.002 230 R CB -0.421 29.941 30.300 0.103 0.000 0.903 230 R HN 0.523 nan 8.270 nan 0.000 0.445 231 R N 3.561 124.039 120.500 -0.036 0.000 2.296 231 R HA 0.027 4.367 4.340 -0.000 0.000 0.323 231 R C -0.266 176.036 176.300 0.004 0.000 1.067 231 R CA 0.060 56.151 56.100 -0.014 0.000 0.946 231 R CB 0.309 30.623 30.300 0.024 0.000 0.991 231 R HN 0.062 nan 8.270 nan 0.000 0.448 232 K N 4.468 124.871 120.400 0.005 0.000 2.270 232 K HA 0.086 4.406 4.320 -0.000 0.000 0.276 232 K C 0.552 177.243 176.600 0.153 0.000 1.023 232 K CA -0.327 56.001 56.287 0.069 0.000 0.955 232 K CB 0.837 33.326 32.500 -0.018 0.000 0.975 232 K HN 0.553 nan 8.250 nan 0.000 0.471 233 I N 1.591 122.322 120.570 0.268 0.000 2.208 233 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 233 I C 2.627 178.804 176.117 0.099 0.000 1.097 233 I CA 1.599 62.992 61.300 0.156 0.000 1.363 233 I CB -0.319 37.757 38.000 0.126 0.000 1.051 233 I HN 0.897 nan 8.210 nan 0.000 0.413 234 E N 1.012 121.281 120.200 0.115 0.000 2.118 234 E HA -0.306 4.043 4.350 -0.000 0.000 0.195 234 E C 2.106 178.736 176.600 0.049 0.000 0.992 234 E CA 1.534 57.972 56.400 0.064 0.000 0.804 234 E CB -0.030 29.710 29.700 0.067 0.000 0.741 234 E HN 0.505 nan 8.360 nan 0.000 0.458 235 E N -0.053 120.193 120.200 0.077 0.000 2.112 235 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 235 E C 2.159 178.862 176.600 0.172 0.000 0.979 235 E CA 0.630 57.098 56.400 0.114 0.000 0.814 235 E CB 0.089 29.865 29.700 0.127 0.000 0.762 235 E HN 0.375 nan 8.360 nan 0.000 0.460 236 Q N 0.252 120.122 119.800 0.116 0.000 2.096 236 Q HA -0.188 4.151 4.340 -0.000 0.000 0.204 236 Q C 2.307 178.341 176.000 0.057 0.000 0.982 236 Q CA 1.548 57.407 55.803 0.093 0.000 0.850 236 Q CB -0.126 28.643 28.738 0.053 0.000 0.901 236 Q HN 0.393 nan 8.270 nan 0.000 0.422 237 I N 0.527 121.105 120.570 0.013 0.000 2.252 237 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 237 I C 2.716 178.796 176.117 -0.060 0.000 1.102 237 I CA 1.125 62.397 61.300 -0.047 0.000 1.385 237 I CB -0.389 37.578 38.000 -0.055 0.000 1.064 237 I HN 0.312 nan 8.210 nan 0.000 0.414 238 Q N 0.615 120.388 119.800 -0.045 0.000 2.096 238 Q HA -0.270 4.070 4.340 -0.000 0.000 0.208 238 Q C 2.240 178.124 176.000 -0.194 0.000 0.993 238 Q CA 2.217 57.939 55.803 -0.134 0.000 0.862 238 Q CB -0.202 28.431 28.738 -0.174 0.000 0.915 238 Q HN 0.533 nan 8.270 nan 0.000 0.416 239 Y N -0.270 119.985 120.300 -0.076 0.000 2.337 239 Y HA -0.161 4.389 4.550 -0.000 0.000 0.293 239 Y C 2.034 177.852 175.900 -0.137 0.000 1.123 239 Y CA 0.716 58.769 58.100 -0.078 0.000 1.201 239 Y CB -0.027 38.406 38.460 -0.044 0.000 1.011 239 Y HN 0.234 nan 8.280 nan 0.000 0.545 240 L N 1.064 122.253 121.223 -0.057 0.000 2.017 240 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 240 L C 1.985 178.656 176.870 -0.332 0.000 1.073 240 L CA 1.859 56.528 54.840 -0.285 0.000 0.745 240 L CB -0.782 41.069 42.059 -0.346 0.000 0.894 240 L HN 0.377 nan 8.230 nan 0.000 0.432 241 I N -2.519 117.915 120.570 -0.227 0.000 3.684 241 I HA 0.077 4.247 4.170 -0.000 0.000 0.304 241 I C 1.228 177.257 176.117 -0.146 0.000 1.278 241 I CA -0.218 60.966 61.300 -0.193 0.000 1.272 241 I CB -0.529 37.380 38.000 -0.151 0.000 1.029 241 I HN 0.099 nan 8.210 nan 0.000 0.458 242 R N 3.074 123.491 120.500 -0.139 0.000 2.446 242 R HA -0.070 4.269 4.340 -0.000 0.000 0.314 242 R C -0.163 176.089 176.300 -0.080 0.000 1.003 242 R CA 0.605 56.637 56.100 -0.114 0.000 1.018 242 R CB -0.116 30.110 30.300 -0.122 0.000 0.945 242 R HN 0.374 nan 8.270 nan 0.000 0.419 243 D N 1.883 122.243 120.400 -0.066 0.000 2.882 243 D HA -0.254 4.385 4.640 -0.000 0.000 0.229 243 D C -0.944 175.332 176.300 -0.040 0.000 1.167 243 D CA 1.418 55.392 54.000 -0.043 0.000 0.759 243 D CB -0.721 40.063 40.800 -0.026 0.000 1.088 243 D HN 0.625 nan 8.370 nan 0.000 0.425 244 N N 0.201 118.862 118.700 -0.066 0.000 2.725 244 N HA 0.194 4.934 4.740 -0.000 0.000 0.248 244 N C -2.791 172.670 175.510 -0.082 0.000 1.402 244 N CA -1.273 51.732 53.050 -0.075 0.000 0.766 244 N CB 1.139 39.537 38.487 -0.148 0.000 1.223 244 N HN -0.203 nan 8.380 nan 0.000 0.515 245 P HA 0.117 nan 4.420 nan 0.000 0.264 245 P C -0.265 177.030 177.300 -0.009 0.000 1.193 245 P CA 0.070 63.153 63.100 -0.028 0.000 0.763 245 P CB 0.523 32.219 31.700 -0.008 0.000 0.810 246 I N 1.803 122.358 120.570 -0.026 0.000 2.562 246 I HA 0.655 4.825 4.170 -0.000 0.000 0.301 246 I C -2.531 173.600 176.117 0.023 0.000 1.003 246 I CA -3.365 57.943 61.300 0.014 0.000 1.127 246 I CB 2.102 40.074 38.000 -0.047 0.000 1.304 246 I HN 0.082 nan 8.210 nan 0.000 0.446 247 P HA 0.170 nan 4.420 nan 0.000 0.277 247 P C -1.038 176.273 177.300 0.018 0.000 1.240 247 P CA -0.196 62.926 63.100 0.038 0.000 0.798 247 P CB 0.614 32.349 31.700 0.058 0.000 0.979 248 D N 0.809 121.212 120.400 0.005 0.000 2.493 248 D HA 0.218 4.857 4.640 -0.000 0.000 0.240 248 D C 1.600 177.895 176.300 -0.007 0.000 1.142 248 D CA 1.684 55.680 54.000 -0.007 0.000 0.872 248 D CB -0.073 40.724 40.800 -0.007 0.000 1.173 248 D HN 0.735 nan 8.370 nan 0.000 0.467 249 G N 1.926 110.712 108.800 -0.023 0.000 2.175 249 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 249 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 249 G C 0.639 175.513 174.900 -0.044 0.000 0.982 249 G CA 0.246 45.327 45.100 -0.033 0.000 0.641 249 G HN 0.593 nan 8.290 nan 0.000 0.527 250 T N 1.015 115.556 114.554 -0.023 0.000 2.937 250 T HA 0.440 4.790 4.350 -0.000 0.000 0.316 250 T C 0.738 175.395 174.700 -0.073 0.000 1.079 250 T CA 0.586 62.682 62.100 -0.006 0.000 1.131 250 T CB 0.996 69.892 68.868 0.046 0.000 1.000 250 T HN 0.332 nan 8.240 nan 0.000 0.549 251 I N 2.934 123.446 120.570 -0.097 0.000 2.433 251 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 251 I C -0.731 175.331 176.117 -0.091 0.000 1.001 251 I CA -0.962 60.237 61.300 -0.169 0.000 1.119 251 I CB 1.744 39.538 38.000 -0.344 0.000 1.289 251 I HN 0.318 nan 8.210 nan 0.000 0.438 252 L N 6.158 127.321 121.223 -0.100 0.000 2.305 252 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 252 L C -0.144 176.678 176.870 -0.080 0.000 1.013 252 L CA 0.147 54.945 54.840 -0.070 0.000 0.819 252 L CB 1.647 43.662 42.059 -0.074 0.000 1.227 252 L HN 0.522 nan 8.230 nan 0.000 0.417 253 T N 2.008 116.513 114.554 -0.081 0.000 2.806 253 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 253 T C 1.237 175.940 174.700 0.005 0.000 0.966 253 T CA 0.317 62.395 62.100 -0.037 0.000 1.060 253 T CB 0.735 69.583 68.868 -0.033 0.000 0.927 253 T HN 0.873 nan 8.240 nan 0.000 0.485 254 T N 1.502 116.093 114.554 0.061 0.000 3.067 254 T HA 0.481 4.831 4.350 -0.000 0.000 0.257 254 T C 1.024 175.818 174.700 0.157 0.000 1.105 254 T CA 0.441 62.596 62.100 0.092 0.000 1.104 254 T CB -0.239 68.690 68.868 0.101 0.000 0.925 254 T HN 1.217 nan 8.240 nan 0.000 0.498 255 G N -0.486 108.438 108.800 0.207 0.000 2.362 255 G HA2 0.301 4.261 3.960 -0.000 0.000 0.656 255 G HA3 0.301 4.261 3.960 -0.000 0.000 0.656 255 G C -0.831 174.261 174.900 0.321 0.000 1.376 255 G CA -0.398 44.870 45.100 0.279 0.000 0.971 255 G HN 0.396 nan 8.290 nan 0.000 0.636 256 T N -0.933 113.731 114.554 0.183 0.000 2.932 256 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 256 T C 1.115 175.651 174.700 -0.273 0.000 1.039 256 T CA 0.731 62.803 62.100 -0.048 0.000 1.024 256 T CB 1.554 70.395 68.868 -0.043 0.000 1.090 256 T HN 1.908 nan 8.240 nan 0.000 0.496 257 A N 3.034 125.502 122.820 -0.587 0.000 2.138 257 A HA 0.475 4.795 4.320 -0.000 0.000 0.203 257 A C 0.551 178.002 177.584 -0.222 0.000 1.286 257 A CA -0.026 51.704 52.037 -0.512 0.000 0.929 257 A CB -0.035 18.454 19.000 -0.850 0.000 0.975 257 A HN 0.728 nan 8.150 nan 0.000 0.480 258 I N 1.759 122.228 120.570 -0.168 0.000 2.379 258 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 258 I C -1.017 175.059 176.117 -0.069 0.000 1.063 258 I CA -0.103 61.171 61.300 -0.042 0.000 1.351 258 I CB 1.412 39.429 38.000 0.027 0.000 1.410 258 I HN -0.097 nan 8.210 nan 0.000 0.505 259 V N 7.951 127.839 119.914 -0.043 0.000 2.454 259 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 259 V C -2.049 174.008 176.094 -0.062 0.000 0.993 259 V CA -1.365 60.890 62.300 -0.075 0.000 0.836 259 V CB 0.901 32.699 31.823 -0.042 0.000 1.055 259 V HN 0.616 nan 8.190 nan 0.000 0.452 260 P HA 0.200 nan 4.420 nan 0.000 0.269 260 P C 0.664 177.999 177.300 0.058 0.000 1.211 260 P CA 0.359 63.302 63.100 -0.262 0.000 0.781 260 P CB 0.569 31.874 31.700 -0.658 0.000 0.877 261 G N 0.794 109.654 108.800 0.099 0.000 2.634 261 G HA2 0.022 3.982 3.960 -0.000 0.000 0.255 261 G HA3 0.022 3.982 3.960 -0.000 0.000 0.255 261 G C 0.995 175.942 174.900 0.077 0.000 1.205 261 G CA -0.482 44.672 45.100 0.091 0.000 0.884 261 G HN 0.364 nan 8.290 nan 0.000 0.549 262 R N 0.198 120.548 120.500 -0.250 0.000 2.159 262 R HA -0.182 4.157 4.340 -0.000 0.000 0.252 262 R C 2.046 178.061 176.300 -0.474 0.000 1.144 262 R CA 2.112 57.683 56.100 -0.882 0.000 0.961 262 R CB -0.358 29.490 30.300 -0.754 0.000 0.877 262 R HN 0.810 nan 8.270 nan 0.000 0.444 263 D N 0.196 120.495 120.400 -0.169 0.000 2.363 263 D HA -0.095 4.545 4.640 -0.000 0.000 0.226 263 D C 0.216 176.618 176.300 0.170 0.000 1.020 263 D CA 0.636 54.628 54.000 -0.014 0.000 0.892 263 D CB 0.026 40.830 40.800 0.007 0.000 0.900 263 D HN 0.000 nan 8.370 nan 0.000 0.531 264 K N 1.290 121.818 120.400 0.214 0.000 3.095 264 K HA 0.323 4.643 4.320 -0.000 0.000 0.220 264 K C 0.544 177.368 176.600 0.374 0.000 1.216 264 K CA -0.364 56.157 56.287 0.391 0.000 1.167 264 K CB 0.755 33.372 32.500 0.194 0.000 1.199 264 K HN 0.105 nan 8.250 nan 0.000 0.458 265 G N 0.905 109.908 108.800 0.338 0.000 2.442 265 G HA2 0.236 4.196 3.960 -0.000 0.000 0.249 265 G HA3 0.236 4.196 3.960 -0.000 0.000 0.249 265 G C -0.132 174.850 174.900 0.136 0.000 1.263 265 G CA -0.508 44.777 45.100 0.309 0.000 0.846 265 G HN 0.157 nan 8.290 nan 0.000 0.555 266 L N 1.178 122.450 121.223 0.080 0.000 2.461 266 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 266 L C 0.884 177.749 176.870 -0.008 0.000 1.197 266 L CA 0.372 55.223 54.840 0.018 0.000 0.836 266 L CB 0.905 42.970 42.059 0.010 0.000 1.105 266 L HN 0.782 nan 8.230 nan 0.000 0.477 267 K N 0.208 120.582 120.400 -0.044 0.000 2.509 267 K HA 0.456 4.776 4.320 -0.000 0.000 0.266 267 K C -1.101 175.472 176.600 -0.044 0.000 0.987 267 K CA -1.077 55.181 56.287 -0.047 0.000 0.868 267 K CB 1.054 33.511 32.500 -0.072 0.000 1.421 267 K HN 0.268 nan 8.250 nan 0.000 0.444 268 D N 1.348 121.727 120.400 -0.036 0.000 2.571 268 D HA -0.085 4.555 4.640 -0.000 0.000 0.231 268 D C -0.138 176.142 176.300 -0.034 0.000 1.133 268 D CA 1.589 55.571 54.000 -0.029 0.000 0.862 268 D CB 0.368 41.153 40.800 -0.026 0.000 1.179 268 D HN 0.700 nan 8.370 nan 0.000 0.474 269 E N -0.011 120.173 120.200 -0.026 0.000 4.153 269 E HA -0.183 4.167 4.350 -0.000 0.000 0.376 269 E C -0.512 176.076 176.600 -0.019 0.000 0.598 269 E CA 0.804 57.191 56.400 -0.022 0.000 1.343 269 E CB -1.341 28.344 29.700 -0.024 0.000 1.793 269 E HN 0.589 nan 8.360 nan 0.000 0.392 270 D N 1.097 121.481 120.400 -0.025 0.000 2.399 270 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 270 D C 0.612 176.916 176.300 0.008 0.000 1.133 270 D CA 0.242 54.234 54.000 -0.014 0.000 0.890 270 D CB 0.495 41.281 40.800 -0.023 0.000 1.201 270 D HN 0.005 nan 8.370 nan 0.000 0.432 271 I N 2.234 122.822 120.570 0.030 0.000 2.354 271 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 271 I C -0.134 176.019 176.117 0.061 0.000 1.007 271 I CA -0.742 60.583 61.300 0.041 0.000 1.167 271 I CB 0.990 39.023 38.000 0.054 0.000 1.320 271 I HN -0.028 nan 8.210 nan 0.000 0.458 272 V N 7.050 126.994 119.914 0.050 0.000 2.368 272 V HA 0.235 4.354 4.120 -0.000 0.000 0.266 272 V C 0.444 176.583 176.094 0.075 0.000 1.045 272 V CA -0.550 61.788 62.300 0.063 0.000 0.899 272 V CB 0.576 32.424 31.823 0.041 0.000 1.006 272 V HN 0.631 nan 8.190 nan 0.000 0.470 273 E N 5.954 126.209 120.200 0.092 0.000 2.145 273 E HA 0.599 4.949 4.350 -0.000 0.000 0.270 273 E C -1.018 175.635 176.600 0.089 0.000 0.906 273 E CA -0.445 56.014 56.400 0.098 0.000 0.761 273 E CB 2.290 32.049 29.700 0.098 0.000 1.116 273 E HN 0.560 nan 8.360 nan 0.000 0.408 274 I N 2.013 122.632 120.570 0.081 0.000 2.465 274 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 274 I C -0.342 175.808 176.117 0.055 0.000 1.014 274 I CA -0.653 60.688 61.300 0.068 0.000 1.093 274 I CB 2.197 40.234 38.000 0.063 0.000 1.267 274 I HN 0.326 nan 8.210 nan 0.000 0.431 275 T N 6.680 121.262 114.554 0.046 0.000 2.824 275 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 275 T C -0.328 174.389 174.700 0.029 0.000 0.993 275 T CA -0.382 61.737 62.100 0.031 0.000 0.967 275 T CB 1.468 70.351 68.868 0.026 0.000 0.960 275 T HN 0.281 nan 8.240 nan 0.000 0.441 276 I N 1.723 122.307 120.570 0.022 0.000 2.608 276 I HA 0.337 4.506 4.170 -0.000 0.000 0.295 276 I C 0.291 176.410 176.117 0.004 0.000 1.049 276 I CA -1.003 60.308 61.300 0.018 0.000 1.063 276 I CB 2.278 40.293 38.000 0.025 0.000 1.248 276 I HN 0.524 nan 8.210 nan 0.000 0.424 277 S N 5.075 120.773 115.700 -0.004 0.000 2.549 277 S HA 0.061 4.531 4.470 -0.000 0.000 0.286 277 S C 0.753 175.338 174.600 -0.025 0.000 1.314 277 S CA -0.081 58.112 58.200 -0.012 0.000 1.062 277 S CB 0.153 63.344 63.200 -0.014 0.000 0.865 277 S HN 0.838 nan 8.310 nan 0.000 0.498 278 N N -0.064 118.625 118.700 -0.017 0.000 2.955 278 N HA -0.187 4.553 4.740 -0.000 0.000 0.230 278 N C 0.501 176.008 175.510 -0.005 0.000 0.891 278 N CA 1.760 54.800 53.050 -0.018 0.000 1.002 278 N CB -1.267 37.195 38.487 -0.043 0.000 1.063 278 N HN 0.613 nan 8.380 nan 0.000 0.601 279 I N -0.650 119.921 120.570 0.001 0.000 2.899 279 I HA 0.329 4.499 4.170 -0.000 0.000 0.257 279 I C 1.562 177.693 176.117 0.024 0.000 1.115 279 I CA 1.017 62.330 61.300 0.022 0.000 1.451 279 I CB 0.189 38.208 38.000 0.031 0.000 1.251 279 I HN 0.339 nan 8.210 nan 0.000 0.456 280 G N 0.229 109.032 108.800 0.005 0.000 2.291 280 G HA2 0.048 4.008 3.960 -0.000 0.000 0.249 280 G HA3 0.048 4.008 3.960 -0.000 0.000 0.249 280 G C -1.020 173.862 174.900 -0.030 0.000 1.340 280 G CA -0.510 44.578 45.100 -0.020 0.000 1.017 280 G HN -0.047 nan 8.290 nan 0.000 0.470 281 T N 0.847 115.359 114.554 -0.070 0.000 2.890 281 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 281 T C -0.965 173.696 174.700 -0.066 0.000 0.993 281 T CA -0.278 61.803 62.100 -0.032 0.000 0.979 281 T CB 1.651 70.522 68.868 0.005 0.000 0.967 281 T HN 0.899 nan 8.240 nan 0.000 0.441 282 L N 5.420 126.649 121.223 0.011 0.000 2.260 282 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 282 L C -0.985 176.008 176.870 0.205 0.000 1.057 282 L CA -0.224 54.669 54.840 0.089 0.000 0.811 282 L CB -0.042 42.062 42.059 0.074 0.000 1.184 282 L HN 0.606 nan 8.230 nan 0.000 0.429 283 I N 4.608 125.421 120.570 0.404 0.000 2.404 283 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 283 I C -0.312 175.826 176.117 0.036 0.000 0.992 283 I CA -0.423 61.012 61.300 0.225 0.000 1.149 283 I CB 1.981 40.164 38.000 0.305 0.000 1.315 283 I HN 0.690 nan 8.210 nan 0.000 0.446 284 T N 3.670 118.219 114.554 -0.008 0.000 2.971 284 T HA 0.542 4.892 4.350 -0.000 0.000 0.304 284 T C -2.881 171.783 174.700 -0.060 0.000 1.038 284 T CA -1.919 60.126 62.100 -0.090 0.000 1.007 284 T CB 2.275 71.108 68.868 -0.059 0.000 1.055 284 T HN 0.200 nan 8.240 nan 0.000 0.451 285 P HA 0.491 nan 4.420 nan 0.000 0.275 285 P C -0.745 176.533 177.300 -0.037 0.000 1.266 285 P CA -0.542 62.528 63.100 -0.050 0.000 0.793 285 P CB 0.755 32.418 31.700 -0.062 0.000 1.074 286 V N 0.277 120.178 119.914 -0.022 0.000 2.715 286 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 286 V C 0.019 176.105 176.094 -0.013 0.000 1.054 286 V CA -0.483 61.809 62.300 -0.013 0.000 0.928 286 V CB 1.634 33.453 31.823 -0.007 0.000 1.007 286 V HN 0.516 nan 8.190 nan 0.000 0.437 287 K N 3.231 123.629 120.400 -0.003 0.000 2.604 287 K HA 0.451 4.771 4.320 -0.000 0.000 0.247 287 K C -0.805 175.797 176.600 0.003 0.000 0.956 287 K CA -0.736 55.549 56.287 -0.003 0.000 0.896 287 K CB 1.102 33.600 32.500 -0.003 0.000 1.131 287 K HN 0.497 nan 8.250 nan 0.000 0.440 288 K N 3.427 123.822 120.400 -0.008 0.000 2.379 288 K HA 0.215 4.534 4.320 -0.000 0.000 0.284 288 K C -0.434 176.156 176.600 -0.016 0.000 1.044 288 K CA -0.033 56.245 56.287 -0.015 0.000 0.974 288 K CB 0.501 32.989 32.500 -0.021 0.000 0.962 288 K HN 0.462 nan 8.250 nan 0.000 0.474 289 R N 3.495 123.981 120.500 -0.023 0.000 2.490 289 R HA 0.180 4.520 4.340 -0.000 0.000 0.280 289 R C 0.108 176.390 176.300 -0.030 0.000 1.077 289 R CA -0.320 55.766 56.100 -0.023 0.000 1.065 289 R CB 0.597 30.878 30.300 -0.032 0.000 1.003 289 R HN 0.677 nan 8.270 nan 0.000 0.470 290 R N 1.846 122.332 120.500 -0.023 0.000 2.428 290 R HA 0.218 4.558 4.340 -0.000 0.000 0.294 290 R C -0.100 176.185 176.300 -0.024 0.000 1.000 290 R CA -0.487 55.600 56.100 -0.023 0.000 0.960 290 R CB 1.014 31.304 30.300 -0.017 0.000 1.076 290 R HN 0.441 nan 8.270 nan 0.000 0.475 291 K N 0.000 120.384 120.400 -0.026 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 291 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543