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 1ztc_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXELKILVT GGNVFVPGRL NAHFSTVVYL EHKDRRIIID PGNLSSXDEL DATA SEQUENCE EEKFSELGIS PDDITDVLFT HVHLDHIFNS VLFENATFYV HEVYKTKNYL DATA SEQUENCE SFGTIVGRIY SKVISSWKNV VLLKGEESLF DEKVKVFHTP WHAREHLSFL DATA SEQUENCE LDTENAGRVL ITGDITPNRL SYYDIIKGYG SVQVKNFLDR VGRIDLLVFP DATA SEQUENCE HDAPLKPEV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.222 175.328 -0.176 0.000 0.993 -1 H CA 0.000 55.863 56.048 -0.309 0.000 1.023 -1 H CB 0.000 29.617 29.762 -0.242 0.000 1.292 3 L N 1.992 123.168 121.223 -0.078 0.000 2.317 3 L HA 0.596 4.936 4.340 0.000 0.000 0.281 3 L C -0.811 176.048 176.870 -0.017 0.000 1.024 3 L CA -0.055 54.739 54.840 -0.076 0.000 0.810 3 L CB 1.088 43.106 42.059 -0.068 0.000 1.240 3 L HN 0.453 nan 8.230 nan 0.000 0.427 4 K N 5.234 125.650 120.400 0.027 0.000 2.443 4 K HA 0.510 4.830 4.320 0.000 0.000 0.252 4 K C -1.364 175.272 176.600 0.059 0.000 0.933 4 K CA -0.583 55.741 56.287 0.061 0.000 0.792 4 K CB 1.350 33.917 32.500 0.113 0.000 1.185 4 K HN 0.695 nan 8.250 nan 0.000 0.425 5 I N 6.913 127.504 120.570 0.036 0.000 2.308 5 I HA 0.040 4.210 4.170 0.000 0.000 0.293 5 I C 1.195 177.345 176.117 0.055 0.000 1.078 5 I CA -0.230 61.095 61.300 0.042 0.000 1.292 5 I CB 0.705 38.722 38.000 0.029 0.000 1.423 5 I HN 0.630 nan 8.210 nan 0.000 0.493 6 L N 6.426 127.691 121.223 0.071 0.000 2.179 6 L HA 0.087 4.428 4.340 0.000 0.000 0.208 6 L C 0.309 177.241 176.870 0.103 0.000 1.096 6 L CA 0.862 55.747 54.840 0.075 0.000 0.779 6 L CB -0.158 41.959 42.059 0.096 0.000 0.922 6 L HN 0.342 nan 8.230 nan 0.000 0.443 7 V N -0.639 119.347 119.914 0.120 0.000 2.733 7 V HA 0.211 4.331 4.120 0.000 0.000 0.306 7 V C -0.250 175.926 176.094 0.135 0.000 1.084 7 V CA -0.795 61.598 62.300 0.155 0.000 0.905 7 V CB 1.991 33.939 31.823 0.209 0.000 1.010 7 V HN 0.221 nan 8.190 nan 0.000 0.424 8 T N 1.330 115.971 114.554 0.144 0.000 2.771 8 T HA 0.675 5.025 4.350 0.000 0.000 0.291 8 T C 0.532 175.296 174.700 0.107 0.000 0.954 8 T CA -0.027 62.135 62.100 0.103 0.000 1.045 8 T CB 1.422 70.346 68.868 0.094 0.000 0.917 8 T HN 0.985 nan 8.240 nan 0.000 0.484 9 G N 1.230 109.989 108.800 -0.068 0.000 2.616 9 G HA2 0.645 4.605 3.960 0.000 0.000 0.268 9 G HA3 0.645 4.605 3.960 0.000 0.000 0.268 9 G C 0.136 174.705 174.900 -0.552 0.000 1.213 9 G CA -0.356 44.496 45.100 -0.414 0.000 0.926 9 G HN 1.185 nan 8.290 nan 0.000 0.523 10 G N -0.947 107.167 108.800 -1.144 0.000 2.650 10 G HA2 0.543 4.503 3.960 0.000 0.000 0.310 10 G HA3 0.543 4.503 3.960 0.000 0.000 0.310 10 G C -1.574 173.162 174.900 -0.272 0.000 1.270 10 G CA -0.800 43.979 45.100 -0.535 0.000 0.810 10 G HN 0.660 nan 8.290 nan 0.000 0.493 11 N N -0.509 118.241 118.700 0.082 0.000 2.260 11 N HA 0.565 5.305 4.740 0.000 0.000 0.293 11 N C -1.558 174.151 175.510 0.333 0.000 1.058 11 N CA -0.314 52.933 53.050 0.327 0.000 0.824 11 N CB 2.876 41.513 38.487 0.249 0.000 1.551 11 N HN 0.367 nan 8.380 nan 0.000 0.475 12 V N 2.082 122.151 119.914 0.258 0.000 2.532 12 V HA 0.518 4.638 4.120 0.000 0.000 0.294 12 V C -1.365 174.733 176.094 0.007 0.000 1.036 12 V CA -0.717 61.667 62.300 0.140 0.000 0.876 12 V CB 1.078 32.989 31.823 0.147 0.000 1.012 12 V HN 0.675 nan 8.190 nan 0.000 0.432 13 F N 5.291 125.167 119.950 -0.123 0.000 2.630 13 F HA 0.759 5.286 4.527 0.000 0.000 0.325 13 F C -1.430 174.342 175.800 -0.046 0.000 1.184 13 F CA -0.655 57.251 58.000 -0.157 0.000 1.011 13 F CB 1.845 40.759 39.000 -0.144 0.000 1.268 13 F HN 0.229 nan 8.300 nan 0.000 0.480 14 V N 7.498 127.027 119.914 -0.643 0.000 2.409 14 V HA 0.399 4.519 4.120 0.000 0.000 0.290 14 V C -2.264 173.324 176.094 -0.842 0.000 1.017 14 V CA -2.042 59.893 62.300 -0.608 0.000 0.841 14 V CB 1.670 33.328 31.823 -0.276 0.000 1.003 14 V HN 0.587 nan 8.190 nan 0.000 0.426 15 P HA 0.130 nan 4.420 nan 0.000 0.258 15 P C 1.050 178.194 177.300 -0.260 0.000 1.172 15 P CA 1.675 64.432 63.100 -0.571 0.000 0.762 15 P CB 0.427 31.966 31.700 -0.268 0.000 0.764 16 G N 3.319 112.038 108.800 -0.136 0.000 2.179 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 16 G C 1.075 175.936 174.900 -0.065 0.000 0.977 16 G CA -0.082 44.981 45.100 -0.061 0.000 0.641 16 G HN 0.523 nan 8.290 nan 0.000 0.533 17 R N -1.982 118.455 120.500 -0.104 0.000 2.650 17 R HA 0.408 4.748 4.340 0.000 0.000 0.212 17 R C -0.132 176.125 176.300 -0.072 0.000 0.904 17 R CA 0.770 56.821 56.100 -0.083 0.000 1.021 17 R CB 0.405 30.648 30.300 -0.096 0.000 1.519 17 R HN 0.728 nan 8.270 nan 0.000 0.639 18 L N 1.633 122.797 121.223 -0.098 0.000 2.562 18 L HA 0.496 4.836 4.340 0.000 0.000 0.266 18 L C -1.915 174.951 176.870 -0.008 0.000 0.949 18 L CA -0.413 54.392 54.840 -0.058 0.000 0.879 18 L CB 2.044 44.060 42.059 -0.072 0.000 1.278 18 L HN -0.076 nan 8.230 nan 0.000 0.404 19 N N 4.097 122.817 118.700 0.033 0.000 2.576 19 N HA 0.703 5.443 4.740 0.000 0.000 0.269 19 N C -0.905 174.599 175.510 -0.010 0.000 1.058 19 N CA 0.291 53.374 53.050 0.054 0.000 0.860 19 N CB 1.937 40.498 38.487 0.123 0.000 1.249 19 N HN 0.719 nan 8.380 nan 0.000 0.525 20 A N 2.922 125.712 122.820 -0.051 0.000 2.674 20 A HA 0.211 4.531 4.320 0.000 0.000 0.286 20 A C -0.274 177.426 177.584 0.194 0.000 0.980 20 A CA -0.446 51.615 52.037 0.040 0.000 1.028 20 A CB -0.272 18.743 19.000 0.025 0.000 1.199 20 A HN 0.624 nan 8.150 nan 0.000 0.499 21 H N 0.405 119.616 119.070 0.234 0.000 3.016 21 H HA 0.284 4.840 4.556 0.000 0.000 0.345 21 H C -0.472 175.080 175.328 0.374 0.000 1.066 21 H CA 1.095 57.282 56.048 0.231 0.000 1.390 21 H CB 0.105 29.914 29.762 0.079 0.000 1.344 21 H HN 0.551 nan 8.280 nan 0.000 0.605 22 F N -1.051 119.098 119.950 0.331 0.000 2.588 22 F HA 0.385 4.912 4.527 0.000 0.000 0.318 22 F C -0.400 175.506 175.800 0.176 0.000 1.155 22 F CA -1.212 56.917 58.000 0.215 0.000 0.967 22 F CB 0.682 39.764 39.000 0.138 0.000 1.236 22 F HN 0.375 nan 8.300 nan 0.000 0.455 23 S N 1.641 117.317 115.700 -0.041 0.000 2.617 23 S HA 0.494 4.964 4.470 0.000 0.000 0.269 23 S C 0.014 174.515 174.600 -0.164 0.000 1.292 23 S CA -0.464 57.478 58.200 -0.431 0.000 1.010 23 S CB 0.982 63.670 63.200 -0.853 0.000 0.944 23 S HN 0.830 nan 8.310 nan 0.000 0.536 24 T N 1.964 116.387 114.554 -0.218 0.000 2.946 24 T HA 0.262 4.612 4.350 0.000 0.000 0.312 24 T C -0.239 174.479 174.700 0.030 0.000 1.066 24 T CA -0.070 62.005 62.100 -0.042 0.000 1.138 24 T CB 0.039 68.880 68.868 -0.046 0.000 1.014 24 T HN 0.582 nan 8.240 nan 0.000 0.544 25 V N 4.233 124.200 119.914 0.088 0.000 2.444 25 V HA 0.406 4.526 4.120 0.000 0.000 0.294 25 V C -0.069 176.079 176.094 0.091 0.000 1.022 25 V CA -0.777 61.593 62.300 0.117 0.000 0.850 25 V CB 1.876 33.805 31.823 0.176 0.000 0.992 25 V HN 0.667 nan 8.190 nan 0.000 0.426 26 V N 5.262 125.214 119.914 0.062 0.000 2.435 26 V HA 0.472 4.592 4.120 0.000 0.000 0.290 26 V C -1.018 175.092 176.094 0.027 0.000 1.030 26 V CA -0.690 61.625 62.300 0.026 0.000 0.881 26 V CB 1.762 33.571 31.823 -0.023 0.000 0.983 26 V HN 0.783 nan 8.190 nan 0.000 0.445 27 Y N 5.835 126.062 120.300 -0.122 0.000 2.364 27 Y HA 0.781 5.331 4.550 0.000 0.000 0.340 27 Y C -1.025 174.760 175.900 -0.191 0.000 0.975 27 Y CA -0.989 57.003 58.100 -0.179 0.000 1.089 27 Y CB 1.558 39.908 38.460 -0.184 0.000 1.192 27 Y HN 0.517 nan 8.280 nan 0.000 0.454 28 L N 5.635 126.369 121.223 -0.815 0.000 2.408 28 L HA 0.536 4.876 4.340 0.000 0.000 0.268 28 L C -1.006 175.340 176.870 -0.873 0.000 0.986 28 L CA -0.809 53.615 54.840 -0.694 0.000 0.820 28 L CB 2.409 44.153 42.059 -0.525 0.000 1.303 28 L HN 0.589 nan 8.230 nan 0.000 0.411 29 E N 1.366 121.218 120.200 -0.579 0.000 2.158 29 E HA 0.454 4.804 4.350 0.000 0.000 0.271 29 E C -1.515 174.975 176.600 -0.185 0.000 0.911 29 E CA -0.741 55.422 56.400 -0.397 0.000 0.767 29 E CB 2.201 31.748 29.700 -0.255 0.000 1.120 29 E HN 0.426 nan 8.360 nan 0.000 0.405 30 H N 3.200 122.096 119.070 -0.290 0.000 3.017 30 H HA 0.226 4.782 4.556 0.000 0.000 0.340 30 H C -0.228 175.003 175.328 -0.162 0.000 1.014 30 H CA -0.417 55.511 56.048 -0.199 0.000 1.341 30 H CB 0.429 30.047 29.762 -0.240 0.000 1.739 30 H HN 0.536 nan 8.280 nan 0.000 0.506 31 K N 1.474 121.545 120.400 -0.549 0.000 1.673 31 K HA -0.274 4.046 4.320 0.000 0.000 0.127 31 K C 0.298 176.760 176.600 -0.230 0.000 1.035 31 K CA 2.173 58.198 56.287 -0.437 0.000 0.314 31 K CB -1.054 31.073 32.500 -0.621 0.000 0.670 31 K HN 0.833 nan 8.250 nan 0.000 0.842 32 D N 1.651 121.936 120.400 -0.192 0.000 2.340 32 D HA 0.008 4.648 4.640 0.000 0.000 0.217 32 D C -0.109 176.131 176.300 -0.101 0.000 1.081 32 D CA 0.268 54.197 54.000 -0.118 0.000 0.842 32 D CB 0.177 40.920 40.800 -0.093 0.000 0.934 32 D HN 0.121 nan 8.370 nan 0.000 0.511 33 R N 0.966 121.390 120.500 -0.127 0.000 2.368 33 R HA 0.515 4.855 4.340 0.000 0.000 0.302 33 R C 0.025 176.185 176.300 -0.235 0.000 1.002 33 R CA -0.487 55.526 56.100 -0.145 0.000 0.929 33 R CB 1.177 31.395 30.300 -0.137 0.000 1.073 33 R HN 0.045 nan 8.270 nan 0.000 0.464 34 R N 2.677 123.040 120.500 -0.228 0.000 2.371 34 R HA 0.495 4.835 4.340 0.000 0.000 0.312 34 R C -0.377 175.722 176.300 -0.336 0.000 0.980 34 R CA -0.348 55.583 56.100 -0.281 0.000 0.867 34 R CB 1.165 31.427 30.300 -0.064 0.000 1.163 34 R HN 0.478 nan 8.270 nan 0.000 0.492 35 I N 4.146 124.394 120.570 -0.535 0.000 2.433 35 I HA 0.432 4.602 4.170 0.000 0.000 0.292 35 I C -0.179 175.684 176.117 -0.423 0.000 1.001 35 I CA -0.802 60.183 61.300 -0.526 0.000 1.119 35 I CB 1.754 39.307 38.000 -0.745 0.000 1.289 35 I HN 0.340 nan 8.210 nan 0.000 0.438 36 I N 6.712 127.069 120.570 -0.356 0.000 2.433 36 I HA 0.450 4.620 4.170 0.000 0.000 0.292 36 I C -0.245 175.710 176.117 -0.269 0.000 1.001 36 I CA -0.475 60.679 61.300 -0.243 0.000 1.119 36 I CB 1.970 39.828 38.000 -0.236 0.000 1.289 36 I HN 0.430 nan 8.210 nan 0.000 0.438 37 I N 5.247 125.697 120.570 -0.199 0.000 2.355 37 I HA 0.239 4.409 4.170 0.000 0.000 0.288 37 I C -0.792 175.339 176.117 0.024 0.000 0.999 37 I CA -0.495 60.695 61.300 -0.183 0.000 1.163 37 I CB 0.968 38.809 38.000 -0.264 0.000 1.316 37 I HN 0.506 nan 8.210 nan 0.000 0.454 38 D N 6.925 127.414 120.400 0.148 0.000 4.044 38 D HA -0.115 4.525 4.640 0.000 0.000 0.242 38 D C -1.760 174.699 176.300 0.266 0.000 1.076 38 D CA 0.124 54.310 54.000 0.311 0.000 1.171 38 D CB -0.179 40.814 40.800 0.322 0.000 0.866 38 D HN 0.396 nan 8.370 nan 0.000 0.413 39 P HA -0.047 nan 4.420 nan 0.000 0.226 39 P C 1.023 178.534 177.300 0.352 0.000 1.153 39 P CA 1.794 65.130 63.100 0.393 0.000 0.777 39 P CB 0.422 32.484 31.700 0.604 0.000 0.794 40 G N 0.142 109.125 108.800 0.305 0.000 2.587 40 G HA2 -0.185 3.775 3.960 0.000 0.000 0.212 40 G HA3 -0.185 3.775 3.960 0.000 0.000 0.212 40 G C -0.990 174.092 174.900 0.304 0.000 1.327 40 G CA -0.275 44.979 45.100 0.256 0.000 0.898 40 G HN 0.515 nan 8.290 nan 0.000 0.551 41 N N -1.145 117.722 118.700 0.277 0.000 2.402 41 N HA 0.612 5.352 4.740 0.000 0.000 0.294 41 N C 1.243 176.831 175.510 0.131 0.000 1.203 41 N CA -0.271 52.915 53.050 0.227 0.000 0.838 41 N CB 1.600 40.213 38.487 0.209 0.000 1.306 41 N HN 0.922 nan 8.380 nan 0.000 0.510 42 L N 1.852 123.031 121.223 -0.074 0.000 2.081 42 L HA -0.141 4.199 4.340 0.000 0.000 0.212 42 L C 1.881 178.698 176.870 -0.088 0.000 1.080 42 L CA 2.255 57.015 54.840 -0.134 0.000 0.754 42 L CB -1.088 40.664 42.059 -0.511 0.000 0.893 42 L HN 0.770 nan 8.230 nan 0.000 0.433 43 S N -2.218 113.417 115.700 -0.109 0.000 2.469 43 S HA -0.018 4.452 4.470 0.000 0.000 0.238 43 S C 1.211 175.694 174.600 -0.195 0.000 0.998 43 S CA 0.616 58.724 58.200 -0.154 0.000 0.957 43 S CB -0.645 62.446 63.200 -0.182 0.000 0.764 43 S HN 0.459 nan 8.310 nan 0.000 0.514 47 E N 1.294 121.498 120.200 0.007 0.000 2.072 47 E HA -0.034 4.316 4.350 0.000 0.000 0.191 47 E C 2.125 178.772 176.600 0.079 0.000 0.985 47 E CA 0.743 57.166 56.400 0.039 0.000 0.801 47 E CB 0.086 29.814 29.700 0.046 0.000 0.750 47 E HN 0.155 nan 8.360 nan 0.000 0.452 48 L N 0.611 121.886 121.223 0.086 0.000 2.046 48 L HA -0.190 4.150 4.340 0.000 0.000 0.208 48 L C 2.610 179.563 176.870 0.138 0.000 1.077 48 L CA 1.369 56.298 54.840 0.148 0.000 0.747 48 L CB -0.367 41.743 42.059 0.085 0.000 0.896 48 L HN 0.172 nan 8.230 nan 0.000 0.432 49 E N 0.572 120.791 120.200 0.031 0.000 2.070 49 E HA -0.314 4.036 4.350 0.000 0.000 0.197 49 E C 2.058 178.710 176.600 0.087 0.000 1.004 49 E CA 1.916 58.331 56.400 0.026 0.000 0.805 49 E CB -0.061 29.636 29.700 -0.004 0.000 0.744 49 E HN 0.429 nan 8.360 nan 0.000 0.451 50 E N -0.545 119.698 120.200 0.072 0.000 2.072 50 E HA -0.217 4.133 4.350 0.000 0.000 0.191 50 E C 1.684 178.329 176.600 0.075 0.000 0.985 50 E CA 1.119 57.556 56.400 0.061 0.000 0.801 50 E CB 0.085 29.810 29.700 0.043 0.000 0.750 50 E HN 0.041 nan 8.360 nan 0.000 0.452 51 K N 0.062 120.525 120.400 0.105 0.000 2.062 51 K HA -0.099 4.221 4.320 0.000 0.000 0.205 51 K C 1.998 178.613 176.600 0.024 0.000 1.051 51 K CA 0.827 57.149 56.287 0.058 0.000 0.941 51 K CB -0.561 31.972 32.500 0.055 0.000 0.719 51 K HN 0.180 nan 8.250 nan 0.000 0.440 52 F N 2.114 122.019 119.950 -0.075 0.000 2.134 52 F HA -0.171 4.356 4.527 0.000 0.000 0.299 52 F C 2.576 178.341 175.800 -0.060 0.000 1.097 52 F CA 1.195 59.144 58.000 -0.085 0.000 1.264 52 F CB -0.555 38.426 39.000 -0.031 0.000 1.001 52 F HN -0.047 nan 8.300 nan 0.000 0.479 53 S N -0.407 115.380 115.700 0.145 0.000 2.356 53 S HA -0.215 4.255 4.470 0.000 0.000 0.223 53 S C 1.916 176.528 174.600 0.020 0.000 1.032 53 S CA 1.506 59.748 58.200 0.069 0.000 1.005 53 S CB -0.390 62.843 63.200 0.056 0.000 0.867 53 S HN 0.433 nan 8.310 nan 0.000 0.449 54 E N 0.782 120.985 120.200 0.004 0.000 2.085 54 E HA -0.105 4.245 4.350 0.000 0.000 0.194 54 E C 1.864 178.433 176.600 -0.051 0.000 0.994 54 E CA 0.957 57.345 56.400 -0.021 0.000 0.801 54 E CB -0.253 29.432 29.700 -0.025 0.000 0.743 54 E HN 0.409 nan 8.360 nan 0.000 0.453 55 L N -0.535 120.623 121.223 -0.108 0.000 2.376 55 L HA 0.027 4.367 4.340 0.000 0.000 0.219 55 L C 1.390 178.200 176.870 -0.101 0.000 1.133 55 L CA 0.481 55.227 54.840 -0.157 0.000 0.816 55 L CB -0.198 41.641 42.059 -0.366 0.000 0.933 55 L HN 0.339 nan 8.230 nan 0.000 0.449 56 G N 1.372 110.138 108.800 -0.056 0.000 2.176 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 56 G C 0.164 175.059 174.900 -0.009 0.000 1.024 56 G CA 0.615 45.704 45.100 -0.018 0.000 0.755 56 G HN 0.490 nan 8.290 nan 0.000 0.507 57 I N -2.729 117.828 120.570 -0.023 0.000 2.957 57 I HA 0.932 5.103 4.170 0.000 0.000 0.310 57 I C 0.072 176.312 176.117 0.205 0.000 1.063 57 I CA -0.820 60.493 61.300 0.022 0.000 1.033 57 I CB 2.244 40.179 38.000 -0.108 0.000 1.230 57 I HN 0.253 nan 8.210 nan 0.000 0.447 58 S N 2.048 117.896 115.700 0.247 0.000 2.664 58 S HA 0.624 5.094 4.470 0.000 0.000 0.304 58 S C -2.087 172.789 174.600 0.460 0.000 1.099 58 S CA -1.559 56.828 58.200 0.312 0.000 1.003 58 S CB 1.670 64.965 63.200 0.158 0.000 1.092 58 S HN 0.571 nan 8.310 nan 0.000 0.525 59 P HA -0.078 nan 4.420 nan 0.000 0.217 59 P C 0.411 177.961 177.300 0.416 0.000 1.148 59 P CA 1.174 64.557 63.100 0.472 0.000 0.828 59 P CB -0.032 31.691 31.700 0.039 0.000 0.783 60 D N -0.876 119.664 120.400 0.233 0.000 2.309 60 D HA -0.119 4.521 4.640 0.000 0.000 0.212 60 D C 1.046 177.435 176.300 0.148 0.000 0.968 60 D CA 0.968 55.068 54.000 0.166 0.000 0.882 60 D CB -0.490 40.372 40.800 0.104 0.000 0.918 60 D HN 0.274 nan 8.370 nan 0.000 0.503 61 D N -0.022 120.479 120.400 0.169 0.000 2.349 61 D HA -0.004 4.636 4.640 0.000 0.000 0.215 61 D C 0.707 177.054 176.300 0.078 0.000 1.016 61 D CA -0.059 54.004 54.000 0.105 0.000 0.870 61 D CB 0.826 41.681 40.800 0.091 0.000 0.917 61 D HN 0.154 nan 8.370 nan 0.000 0.524 62 I N 2.152 122.789 120.570 0.112 0.000 2.452 62 I HA -0.027 4.143 4.170 0.000 0.000 0.287 62 I C 1.892 177.967 176.117 -0.071 0.000 1.079 62 I CA 0.417 61.700 61.300 -0.028 0.000 1.387 62 I CB 0.919 38.792 38.000 -0.211 0.000 1.404 62 I HN -0.104 nan 8.210 nan 0.000 0.522 63 T N 1.361 115.846 114.554 -0.114 0.000 3.040 63 T HA 0.182 4.532 4.350 0.000 0.000 0.252 63 T C 0.238 174.859 174.700 -0.132 0.000 1.064 63 T CA 0.036 62.078 62.100 -0.097 0.000 1.110 63 T CB 0.088 68.919 68.868 -0.061 0.000 0.921 63 T HN 0.512 nan 8.240 nan 0.000 0.480 64 D N -0.079 120.205 120.400 -0.192 0.000 2.934 64 D HA 0.624 5.264 4.640 0.000 0.000 0.230 64 D C -1.707 174.401 176.300 -0.320 0.000 1.204 64 D CA -0.549 53.368 54.000 -0.138 0.000 0.873 64 D CB 2.823 43.645 40.800 0.036 0.000 1.645 64 D HN 0.048 nan 8.370 nan 0.000 0.502 65 V N 2.310 122.003 119.914 -0.368 0.000 2.569 65 V HA 0.478 4.598 4.120 0.000 0.000 0.301 65 V C -1.025 174.764 176.094 -0.507 0.000 1.044 65 V CA -0.659 61.364 62.300 -0.462 0.000 0.874 65 V CB 1.342 32.893 31.823 -0.452 0.000 1.002 65 V HN 0.375 nan 8.190 nan 0.000 0.424 66 L N 5.065 125.963 121.223 -0.542 0.000 2.334 66 L HA 0.698 5.038 4.340 0.000 0.000 0.276 66 L C -0.871 175.746 176.870 -0.423 0.000 1.014 66 L CA -0.139 54.383 54.840 -0.530 0.000 0.815 66 L CB 1.465 43.113 42.059 -0.685 0.000 1.268 66 L HN 0.388 nan 8.230 nan 0.000 0.428 67 F N -0.657 119.342 119.950 0.081 0.000 2.467 67 F HA 0.383 4.911 4.527 0.000 0.000 0.336 67 F C 1.447 177.418 175.800 0.285 0.000 1.123 67 F CA -0.958 57.123 58.000 0.135 0.000 0.964 67 F CB 1.526 40.531 39.000 0.008 0.000 1.136 67 F HN 0.662 nan 8.300 nan 0.000 0.447 68 T N -1.307 113.543 114.554 0.493 0.000 2.684 68 T HA -0.101 4.249 4.350 0.000 0.000 0.267 68 T C 0.397 175.126 174.700 0.049 0.000 1.036 68 T CA 2.009 64.213 62.100 0.173 0.000 1.148 68 T CB -0.550 68.393 68.868 0.124 0.000 0.863 68 T HN 0.741 nan 8.240 nan 0.000 0.436 69 H N -2.101 116.946 119.070 -0.039 0.000 2.917 69 H HA 0.428 4.984 4.556 0.000 0.000 0.299 69 H C -1.746 173.589 175.328 0.011 0.000 1.418 69 H CA -1.273 54.757 56.048 -0.029 0.000 1.138 69 H CB 1.104 30.816 29.762 -0.082 0.000 1.830 69 H HN -0.004 nan 8.280 nan 0.000 0.514 70 V N 2.630 122.569 119.914 0.042 0.000 2.125 70 V HA 0.220 4.340 4.120 0.000 0.000 0.263 70 V C -0.139 176.188 176.094 0.390 0.000 1.365 70 V CA 0.054 62.419 62.300 0.108 0.000 1.276 70 V CB -1.566 30.411 31.823 0.258 0.000 1.350 70 V HN 0.593 nan 8.190 nan 0.000 0.487 71 H N 1.647 120.731 119.070 0.023 0.000 2.538 71 H HA 0.267 4.824 4.556 0.000 0.000 0.353 71 H C 0.553 175.987 175.328 0.177 0.000 1.109 71 H CA -1.124 55.083 56.048 0.266 0.000 1.192 71 H CB 2.644 32.516 29.762 0.183 0.000 1.555 71 H HN 0.286 nan 8.280 nan 0.000 0.518 72 L N 2.436 123.813 121.223 0.256 0.000 2.081 72 L HA -0.211 4.129 4.340 0.000 0.000 0.212 72 L C 2.065 179.055 176.870 0.199 0.000 1.080 72 L CA 1.916 56.747 54.840 -0.014 0.000 0.754 72 L CB -0.379 41.587 42.059 -0.154 0.000 0.893 72 L HN 0.788 nan 8.230 nan 0.000 0.433 73 D N -2.835 117.753 120.400 0.314 0.000 2.350 73 D HA -0.217 4.423 4.640 0.000 0.000 0.216 73 D C 1.622 178.074 176.300 0.252 0.000 0.968 73 D CA 1.263 55.459 54.000 0.326 0.000 0.894 73 D CB -0.455 40.590 40.800 0.408 0.000 0.909 73 D HN 0.557 nan 8.370 nan 0.000 0.520 74 H N -0.015 119.180 119.070 0.208 0.000 2.557 74 H HA 0.196 4.752 4.556 0.000 0.000 0.281 74 H C 2.133 177.574 175.328 0.189 0.000 0.990 74 H CA 0.782 56.938 56.048 0.179 0.000 1.278 74 H CB 1.120 30.923 29.762 0.068 0.000 1.451 74 H HN 0.288 nan 8.280 nan 0.000 0.516 75 I N -2.962 117.733 120.570 0.208 0.000 4.035 75 I HA 0.043 4.213 4.170 0.000 0.000 0.321 75 I C 2.036 178.259 176.117 0.176 0.000 1.289 75 I CA -0.012 61.333 61.300 0.076 0.000 1.236 75 I CB -0.244 37.569 38.000 -0.313 0.000 1.076 75 I HN -0.144 nan 8.210 nan 0.000 0.418 76 F N 3.699 123.689 119.950 0.066 0.000 2.091 76 F HA -0.233 4.294 4.527 0.000 0.000 0.299 76 F C 2.029 177.879 175.800 0.084 0.000 1.103 76 F CA 1.979 59.995 58.000 0.027 0.000 1.228 76 F CB -0.395 38.610 39.000 0.007 0.000 0.984 76 F HN 0.094 nan 8.300 nan 0.000 0.477 77 N N 0.386 119.225 118.700 0.231 0.000 2.573 77 N HA -0.128 4.612 4.740 0.000 0.000 0.187 77 N C 2.029 177.588 175.510 0.082 0.000 1.107 77 N CA 1.036 54.164 53.050 0.129 0.000 0.918 77 N CB -0.644 38.004 38.487 0.268 0.000 0.966 77 N HN 0.496 nan 8.380 nan 0.000 0.448 78 S N 0.114 115.983 115.700 0.282 0.000 2.420 78 S HA -0.163 4.307 4.470 0.000 0.000 0.237 78 S C 2.121 176.869 174.600 0.246 0.000 1.023 78 S CA 1.322 59.835 58.200 0.522 0.000 0.991 78 S CB -0.979 62.608 63.200 0.646 0.000 0.792 78 S HN 0.233 nan 8.310 nan 0.000 0.488 79 V N -0.142 119.718 119.914 -0.089 0.000 2.867 79 V HA 0.016 4.136 4.120 0.000 0.000 0.260 79 V C 2.071 178.042 176.094 -0.204 0.000 1.099 79 V CA 1.497 63.690 62.300 -0.178 0.000 1.122 79 V CB -1.158 30.433 31.823 -0.387 0.000 0.708 79 V HN 0.546 nan 8.190 nan 0.000 0.490 80 L N -1.315 119.656 121.223 -0.420 0.000 2.313 80 L HA 0.213 4.553 4.340 0.000 0.000 0.214 80 L C 0.620 177.156 176.870 -0.556 0.000 1.119 80 L CA 0.615 55.078 54.840 -0.628 0.000 0.809 80 L CB -0.235 41.210 42.059 -1.024 0.000 0.933 80 L HN 0.319 nan 8.230 nan 0.000 0.449 81 F N 0.162 120.212 119.950 0.168 0.000 2.300 81 F HA 0.217 4.744 4.527 0.000 0.000 0.364 81 F C 1.318 177.239 175.800 0.202 0.000 1.090 81 F CA -0.872 57.227 58.000 0.164 0.000 1.200 81 F CB 0.168 39.256 39.000 0.147 0.000 1.493 81 F HN -0.064 nan 8.300 nan 0.000 0.518 82 E N 0.529 120.872 120.200 0.237 0.000 2.358 82 E HA -0.055 4.295 4.350 0.000 0.000 0.195 82 E C 0.591 177.290 176.600 0.165 0.000 1.010 82 E CA 0.587 57.103 56.400 0.193 0.000 0.856 82 E CB 0.177 29.943 29.700 0.110 0.000 0.795 82 E HN 0.485 nan 8.360 nan 0.000 0.504 83 N N 0.463 119.243 118.700 0.135 0.000 2.203 83 N HA 0.133 4.873 4.740 0.000 0.000 0.207 83 N C -0.043 175.460 175.510 -0.011 0.000 1.130 83 N CA 0.053 53.142 53.050 0.066 0.000 0.861 83 N CB 0.878 39.402 38.487 0.062 0.000 1.005 83 N HN 0.013 nan 8.380 nan 0.000 0.507 84 A N 0.272 123.038 122.820 -0.090 0.000 2.302 84 A HA 0.557 4.877 4.320 0.000 0.000 0.285 84 A C 0.265 177.553 177.584 -0.494 0.000 1.105 84 A CA -0.151 51.678 52.037 -0.347 0.000 0.816 84 A CB 0.460 19.107 19.000 -0.588 0.000 1.067 84 A HN 0.055 nan 8.150 nan 0.000 0.489 85 T N 1.986 116.287 114.554 -0.421 0.000 2.845 85 T HA 0.512 4.862 4.350 0.000 0.000 0.288 85 T C -0.720 173.590 174.700 -0.651 0.000 0.980 85 T CA 0.416 62.263 62.100 -0.420 0.000 1.071 85 T CB -0.049 68.642 68.868 -0.295 0.000 0.941 85 T HN 0.312 nan 8.240 nan 0.000 0.487 86 F N 2.276 122.022 119.950 -0.341 0.000 2.421 86 F HA 0.534 5.061 4.527 0.000 0.000 0.337 86 F C -0.343 175.142 175.800 -0.526 0.000 1.105 86 F CA -0.958 56.762 58.000 -0.467 0.000 1.049 86 F CB 1.004 39.648 39.000 -0.593 0.000 1.139 86 F HN 0.465 nan 8.300 nan 0.000 0.479 87 Y N 1.893 122.000 120.300 -0.322 0.000 2.376 87 Y HA 0.701 5.251 4.550 0.000 0.000 0.340 87 Y C -0.458 175.364 175.900 -0.130 0.000 0.965 87 Y CA -1.192 56.800 58.100 -0.180 0.000 1.078 87 Y CB 2.008 40.373 38.460 -0.157 0.000 1.193 87 Y HN 0.433 nan 8.280 nan 0.000 0.452 88 V N 2.766 122.759 119.914 0.133 0.000 3.077 88 V HA 0.302 4.422 4.120 0.000 0.000 0.299 88 V C -1.214 175.000 176.094 0.200 0.000 1.276 88 V CA -0.677 61.730 62.300 0.178 0.000 0.993 88 V CB 2.044 33.891 31.823 0.040 0.000 1.076 88 V HN 0.892 nan 8.190 nan 0.000 0.434 89 H N 3.710 122.870 119.070 0.151 0.000 2.848 89 H HA 0.163 4.719 4.556 0.000 0.000 0.341 89 H C 1.268 176.724 175.328 0.213 0.000 1.060 89 H CA 1.120 57.223 56.048 0.092 0.000 1.444 89 H CB 1.515 31.261 29.762 -0.026 0.000 1.446 89 H HN 0.923 nan 8.280 nan 0.000 0.583 90 E N 3.139 123.259 120.200 -0.134 0.000 2.209 90 E HA -0.153 4.197 4.350 0.000 0.000 0.196 90 E C 1.570 178.299 176.600 0.214 0.000 0.993 90 E CA 1.069 57.511 56.400 0.071 0.000 0.819 90 E CB -0.092 29.545 29.700 -0.105 0.000 0.745 90 E HN 0.300 nan 8.360 nan 0.000 0.477 91 V N 1.472 121.634 119.914 0.413 0.000 3.444 91 V HA -0.167 3.954 4.120 0.000 0.000 0.271 91 V C 1.798 178.043 176.094 0.252 0.000 1.188 91 V CA 1.183 63.652 62.300 0.283 0.000 1.168 91 V CB -0.902 31.084 31.823 0.272 0.000 0.810 91 V HN 0.539 nan 8.190 nan 0.000 0.500 92 Y N 0.684 121.138 120.300 0.257 0.000 2.274 92 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 92 Y C 2.095 178.164 175.900 0.281 0.000 1.145 92 Y CA 1.731 60.011 58.100 0.300 0.000 1.203 92 Y CB -0.566 38.106 38.460 0.354 0.000 0.984 92 Y HN 0.189 nan 8.280 nan 0.000 0.533 93 K N 0.245 120.288 120.400 -0.595 0.000 2.360 93 K HA -0.100 4.220 4.320 0.000 0.000 0.201 93 K C 1.819 178.306 176.600 -0.189 0.000 1.046 93 K CA 1.517 57.485 56.287 -0.533 0.000 0.945 93 K CB -0.310 31.944 32.500 -0.411 0.000 0.750 93 K HN 0.663 nan 8.250 nan 0.000 0.464 94 T N -1.743 112.758 114.554 -0.088 0.000 3.129 94 T HA 0.083 4.434 4.350 0.000 0.000 0.251 94 T C 0.535 175.186 174.700 -0.081 0.000 1.117 94 T CA -0.060 62.007 62.100 -0.055 0.000 1.034 94 T CB 0.156 69.017 68.868 -0.010 0.000 0.968 94 T HN -0.073 nan 8.240 nan 0.000 0.526 95 K N 2.443 122.766 120.400 -0.129 0.000 2.143 95 K HA 0.298 4.618 4.320 0.000 0.000 0.272 95 K C -0.580 175.759 176.600 -0.434 0.000 1.001 95 K CA -0.675 55.419 56.287 -0.321 0.000 0.915 95 K CB 0.809 32.965 32.500 -0.574 0.000 1.047 95 K HN 0.034 nan 8.250 nan 0.000 0.458 96 N N 2.985 121.457 118.700 -0.381 0.000 2.558 96 N HA 0.044 4.784 4.740 0.000 0.000 0.233 96 N C -0.048 175.162 175.510 -0.499 0.000 1.038 96 N CA 0.079 52.955 53.050 -0.290 0.000 0.934 96 N CB 0.171 38.578 38.487 -0.135 0.000 1.175 96 N HN 0.458 nan 8.380 nan 0.000 0.512 97 Y N 2.126 122.175 120.300 -0.418 0.000 2.352 97 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 97 Y C 1.937 177.556 175.900 -0.469 0.000 1.136 97 Y CA 0.706 58.317 58.100 -0.816 0.000 1.227 97 Y CB 0.093 38.196 38.460 -0.595 0.000 0.991 97 Y HN 0.485 nan 8.280 nan 0.000 0.545 98 L N -0.397 120.772 121.223 -0.090 0.000 2.265 98 L HA -0.196 4.144 4.340 0.000 0.000 0.215 98 L C 2.268 179.153 176.870 0.025 0.000 1.117 98 L CA 1.574 56.407 54.840 -0.012 0.000 0.782 98 L CB -0.581 41.475 42.059 -0.004 0.000 0.914 98 L HN 0.301 nan 8.230 nan 0.000 0.441 99 S N -1.300 114.411 115.700 0.019 0.000 2.603 99 S HA -0.027 4.443 4.470 0.000 0.000 0.220 99 S C 1.436 176.186 174.600 0.250 0.000 0.967 99 S CA -0.043 58.216 58.200 0.098 0.000 0.920 99 S CB -0.339 62.899 63.200 0.064 0.000 0.773 99 S HN 0.234 nan 8.310 nan 0.000 0.529 100 F N 3.003 122.917 119.950 -0.060 0.000 2.771 100 F HA 0.396 4.923 4.527 0.000 0.000 0.299 100 F C 1.639 177.436 175.800 -0.005 0.000 1.177 100 F CA -0.193 57.769 58.000 -0.063 0.000 1.450 100 F CB -0.884 38.043 39.000 -0.122 0.000 1.114 100 F HN 0.504 nan 8.300 nan 0.000 0.587 101 G N -1.005 107.909 108.800 0.189 0.000 2.465 101 G HA2 -0.107 3.853 3.960 0.000 0.000 0.681 101 G HA3 -0.107 3.853 3.960 0.000 0.000 0.681 101 G C 0.485 175.456 174.900 0.117 0.000 1.340 101 G CA -0.459 44.715 45.100 0.124 0.000 0.884 101 G HN -0.029 nan 8.290 nan 0.000 0.650 102 T N 1.094 115.697 114.554 0.082 0.000 2.652 102 T HA -0.112 4.238 4.350 0.000 0.000 0.267 102 T C 2.541 177.290 174.700 0.081 0.000 1.039 102 T CA 1.969 64.110 62.100 0.069 0.000 1.153 102 T CB -0.210 68.688 68.868 0.049 0.000 0.863 102 T HN 0.457 nan 8.240 nan 0.000 0.428 103 I N 0.470 121.092 120.570 0.086 0.000 2.193 103 I HA -0.115 4.055 4.170 0.000 0.000 0.240 103 I C 2.514 178.711 176.117 0.134 0.000 1.084 103 I CA 0.856 62.211 61.300 0.090 0.000 1.365 103 I CB -0.350 37.694 38.000 0.074 0.000 1.064 103 I HN 0.068 nan 8.210 nan 0.000 0.410 104 V N 1.027 121.047 119.914 0.178 0.000 2.343 104 V HA -0.208 3.912 4.120 0.000 0.000 0.247 104 V C 2.564 178.880 176.094 0.370 0.000 1.051 104 V CA 2.135 64.608 62.300 0.289 0.000 1.036 104 V CB -1.429 30.586 31.823 0.319 0.000 0.654 104 V HN 0.590 nan 8.190 nan 0.000 0.451 105 G N -0.107 108.854 108.800 0.268 0.000 2.422 105 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 105 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 105 G C 1.664 176.654 174.900 0.150 0.000 1.146 105 G CA 1.002 46.218 45.100 0.193 0.000 0.769 105 G HN 0.420 nan 8.290 nan 0.000 0.547 106 R N 0.546 121.117 120.500 0.118 0.000 2.091 106 R HA 0.041 4.381 4.340 0.000 0.000 0.238 106 R C 2.488 178.827 176.300 0.065 0.000 1.136 106 R CA 1.270 57.413 56.100 0.071 0.000 0.959 106 R CB -0.594 29.740 30.300 0.057 0.000 0.856 106 R HN 0.459 nan 8.270 nan 0.000 0.437 107 I N -0.885 119.750 120.570 0.108 0.000 2.252 107 I HA -0.258 3.912 4.170 0.000 0.000 0.245 107 I C 1.701 177.815 176.117 -0.005 0.000 1.102 107 I CA 1.203 62.544 61.300 0.067 0.000 1.385 107 I CB -0.381 37.676 38.000 0.094 0.000 1.064 107 I HN 0.150 nan 8.210 nan 0.000 0.414 108 Y N 1.108 121.395 120.300 -0.021 0.000 2.128 108 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 108 Y C 2.966 178.694 175.900 -0.286 0.000 1.154 108 Y CA 1.996 60.004 58.100 -0.152 0.000 1.149 108 Y CB -0.521 37.858 38.460 -0.136 0.000 0.976 108 Y HN 0.094 nan 8.280 nan 0.000 0.505 109 S N -0.255 115.424 115.700 -0.035 0.000 2.368 109 S HA -0.195 4.275 4.470 0.000 0.000 0.225 109 S C 1.869 176.348 174.600 -0.201 0.000 1.030 109 S CA 1.478 59.602 58.200 -0.126 0.000 0.999 109 S CB -0.240 62.928 63.200 -0.053 0.000 0.844 109 S HN 0.404 nan 8.310 nan 0.000 0.459 110 K N 0.702 121.007 120.400 -0.158 0.000 2.057 110 K HA -0.031 4.289 4.320 0.000 0.000 0.207 110 K C 2.076 178.493 176.600 -0.306 0.000 1.049 110 K CA 1.152 57.329 56.287 -0.183 0.000 0.931 110 K CB -0.405 32.029 32.500 -0.110 0.000 0.714 110 K HN 0.139 nan 8.250 nan 0.000 0.440 111 V N 1.779 121.474 119.914 -0.365 0.000 2.261 111 V HA -0.261 3.859 4.120 0.000 0.000 0.246 111 V C 2.187 177.713 176.094 -0.947 0.000 1.047 111 V CA 1.755 63.744 62.300 -0.518 0.000 1.015 111 V CB -0.396 31.160 31.823 -0.446 0.000 0.642 111 V HN 0.268 nan 8.190 nan 0.000 0.446 112 I N 0.052 119.971 120.570 -1.084 0.000 2.286 112 I HA -0.225 3.945 4.170 0.000 0.000 0.248 112 I C 2.487 177.940 176.117 -1.107 0.000 1.115 112 I CA 1.576 61.878 61.300 -1.664 0.000 1.392 112 I CB -0.378 37.024 38.000 -0.996 0.000 1.065 112 I HN 0.230 nan 8.210 nan 0.000 0.418 113 S N 0.242 115.584 115.700 -0.598 0.000 2.442 113 S HA -0.143 4.327 4.470 0.000 0.000 0.236 113 S C 2.079 176.512 174.600 -0.279 0.000 1.007 113 S CA 1.439 59.440 58.200 -0.332 0.000 0.965 113 S CB -0.310 62.762 63.200 -0.213 0.000 0.773 113 S HN 0.642 nan 8.310 nan 0.000 0.504 114 S N -0.145 115.322 115.700 -0.389 0.000 2.522 114 S HA -0.011 4.459 4.470 0.000 0.000 0.227 114 S C 0.077 174.665 174.600 -0.019 0.000 0.986 114 S CA -0.135 57.952 58.200 -0.190 0.000 0.929 114 S CB -0.317 62.770 63.200 -0.188 0.000 0.769 114 S HN 0.491 nan 8.310 nan 0.000 0.529 115 W N 3.156 124.316 121.300 -0.232 0.000 2.507 115 W HA 0.493 5.153 4.660 0.000 0.000 0.334 115 W C 0.755 177.293 176.519 0.032 0.000 1.165 115 W CA -1.705 55.484 57.345 -0.259 0.000 1.460 115 W CB -0.005 29.203 29.460 -0.420 0.000 1.404 115 W HN 0.185 nan 8.180 nan 0.000 0.435 116 K N 1.929 122.539 120.400 0.350 0.000 2.186 116 K HA -0.043 4.277 4.320 0.000 0.000 0.202 116 K C -0.028 176.699 176.600 0.210 0.000 1.052 116 K CA 0.719 57.140 56.287 0.223 0.000 0.965 116 K CB 0.104 32.705 32.500 0.168 0.000 0.746 116 K HN 0.365 nan 8.250 nan 0.000 0.457 117 N N 0.327 119.183 118.700 0.260 0.000 2.442 117 N HA 0.266 5.006 4.740 0.000 0.000 0.274 117 N C -1.533 174.065 175.510 0.147 0.000 1.002 117 N CA -0.331 52.802 53.050 0.139 0.000 0.910 117 N CB 2.348 40.862 38.487 0.046 0.000 1.244 117 N HN -0.292 nan 8.380 nan 0.000 0.492 118 V N 2.169 122.135 119.914 0.086 0.000 2.588 118 V HA 0.440 4.560 4.120 0.000 0.000 0.304 118 V C -0.400 175.640 176.094 -0.090 0.000 1.042 118 V CA -0.830 61.498 62.300 0.048 0.000 0.877 118 V CB 2.005 33.954 31.823 0.209 0.000 0.996 118 V HN 0.300 nan 8.190 nan 0.000 0.425 119 V N 6.075 125.826 119.914 -0.273 0.000 2.370 119 V HA 0.433 4.553 4.120 0.000 0.000 0.279 119 V C -0.075 175.964 176.094 -0.092 0.000 1.029 119 V CA -0.457 61.687 62.300 -0.259 0.000 0.870 119 V CB 1.560 33.058 31.823 -0.541 0.000 0.984 119 V HN 0.635 nan 8.190 nan 0.000 0.451 120 L N 6.465 127.676 121.223 -0.020 0.000 2.290 120 L HA 0.500 4.840 4.340 0.000 0.000 0.284 120 L C -0.279 176.565 176.870 -0.043 0.000 1.078 120 L CA -0.115 54.735 54.840 0.018 0.000 0.815 120 L CB 0.817 42.897 42.059 0.035 0.000 1.162 120 L HN 0.415 nan 8.230 nan 0.000 0.435 121 L N 3.576 124.757 121.223 -0.069 0.000 2.352 121 L HA 0.430 4.770 4.340 0.000 0.000 0.269 121 L C 0.821 177.441 176.870 -0.418 0.000 1.034 121 L CA -0.560 54.204 54.840 -0.127 0.000 0.806 121 L CB 1.723 43.782 42.059 0.001 0.000 1.244 121 L HN 0.616 nan 8.230 nan 0.000 0.447 122 K N 0.629 120.842 120.400 -0.312 0.000 2.391 122 K HA 0.343 4.663 4.320 0.000 0.000 0.197 122 K C 0.281 176.824 176.600 -0.096 0.000 1.087 122 K CA 0.297 56.367 56.287 -0.362 0.000 1.012 122 K CB 1.182 33.587 32.500 -0.159 0.000 0.925 122 K HN 0.831 nan 8.250 nan 0.000 0.547 123 G N 1.777 110.558 108.800 -0.032 0.000 2.697 123 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 123 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 123 G C -0.283 174.614 174.900 -0.006 0.000 1.179 123 G CA -0.382 44.739 45.100 0.035 0.000 0.765 123 G HN 0.050 nan 8.290 nan 0.000 0.649 124 E N -1.513 118.646 120.200 -0.068 0.000 4.071 124 E HA -0.168 4.182 4.350 0.000 0.000 0.355 124 E C 0.677 177.201 176.600 -0.125 0.000 0.653 124 E CA 2.019 58.356 56.400 -0.106 0.000 1.298 124 E CB -1.284 28.414 29.700 -0.003 0.000 1.712 124 E HN 0.947 nan 8.360 nan 0.000 0.416 125 E N 0.651 120.786 120.200 -0.107 0.000 2.415 125 E HA 0.286 4.636 4.350 0.000 0.000 0.262 125 E C -0.178 176.348 176.600 -0.124 0.000 1.038 125 E CA 0.320 56.663 56.400 -0.095 0.000 0.921 125 E CB 0.681 30.338 29.700 -0.071 0.000 0.950 125 E HN -0.014 nan 8.360 nan 0.000 0.438 126 S N 2.097 117.732 115.700 -0.108 0.000 2.530 126 S HA 0.498 4.968 4.470 0.000 0.000 0.322 126 S C -0.890 173.632 174.600 -0.131 0.000 1.085 126 S CA -0.664 57.473 58.200 -0.106 0.000 1.096 126 S CB 0.094 63.246 63.200 -0.080 0.000 0.988 126 S HN 0.312 nan 8.310 nan 0.000 0.466 127 L N 3.351 124.481 121.223 -0.154 0.000 2.303 127 L HA 0.667 5.007 4.340 0.000 0.000 0.266 127 L C -0.686 176.049 176.870 -0.224 0.000 1.011 127 L CA -1.093 53.554 54.840 -0.322 0.000 0.818 127 L CB 0.750 42.511 42.059 -0.495 0.000 1.326 127 L HN 0.718 nan 8.230 nan 0.000 0.435 128 F N 1.450 121.300 119.950 -0.167 0.000 2.807 128 F HA -0.219 4.308 4.527 0.000 0.000 0.297 128 F C 0.314 175.985 175.800 -0.214 0.000 1.024 128 F CA 0.512 58.396 58.000 -0.193 0.000 1.008 128 F CB -2.014 36.797 39.000 -0.315 0.000 1.142 128 F HN 0.677 nan 8.300 nan 0.000 0.829 129 D N 0.114 120.517 120.400 0.004 0.000 2.708 129 D HA -0.257 4.383 4.640 0.000 0.000 0.236 129 D C 0.778 177.063 176.300 -0.025 0.000 1.146 129 D CA 1.353 55.364 54.000 0.019 0.000 0.662 129 D CB -0.795 40.087 40.800 0.137 0.000 1.059 129 D HN 0.871 nan 8.370 nan 0.000 0.428 130 E N -2.399 117.771 120.200 -0.050 0.000 3.286 130 E HA -0.297 4.053 4.350 0.000 0.000 0.292 130 E C 1.071 177.642 176.600 -0.048 0.000 0.928 130 E CA 0.860 57.233 56.400 -0.046 0.000 0.982 130 E CB -0.582 29.103 29.700 -0.026 0.000 1.500 130 E HN 0.357 nan 8.360 nan 0.000 0.441 131 K N 0.175 120.525 120.400 -0.084 0.000 2.305 131 K HA 0.077 4.398 4.320 0.000 0.000 0.199 131 K C 0.757 177.322 176.600 -0.059 0.000 1.047 131 K CA 0.606 56.828 56.287 -0.108 0.000 0.976 131 K CB 0.677 33.012 32.500 -0.275 0.000 0.765 131 K HN 0.030 nan 8.250 nan 0.000 0.474 132 V N 2.185 122.090 119.914 -0.016 0.000 2.407 132 V HA 0.205 4.325 4.120 0.000 0.000 0.291 132 V C -0.541 175.558 176.094 0.010 0.000 1.018 132 V CA -1.165 61.150 62.300 0.026 0.000 0.842 132 V CB 1.740 33.611 31.823 0.079 0.000 0.996 132 V HN -0.059 nan 8.190 nan 0.000 0.426 133 K N 4.390 124.797 120.400 0.012 0.000 2.213 133 K HA 0.652 4.972 4.320 0.000 0.000 0.270 133 K C -1.060 175.424 176.600 -0.194 0.000 1.002 133 K CA -0.326 55.877 56.287 -0.141 0.000 0.868 133 K CB 1.685 34.069 32.500 -0.194 0.000 1.093 133 K HN 0.410 nan 8.250 nan 0.000 0.454 134 V N 5.627 125.367 119.914 -0.288 0.000 2.439 134 V HA 0.500 4.620 4.120 0.000 0.000 0.282 134 V C -0.768 175.043 176.094 -0.471 0.000 1.039 134 V CA -0.541 61.620 62.300 -0.232 0.000 0.913 134 V CB 0.442 32.237 31.823 -0.047 0.000 0.983 134 V HN 0.591 nan 8.190 nan 0.000 0.460 135 F N 2.290 122.198 119.950 -0.069 0.000 2.507 135 F HA 0.409 4.936 4.527 0.000 0.000 0.325 135 F C 0.293 176.016 175.800 -0.129 0.000 1.116 135 F CA -0.645 57.348 58.000 -0.012 0.000 0.930 135 F CB 1.276 40.355 39.000 0.132 0.000 1.146 135 F HN 0.504 nan 8.300 nan 0.000 0.447 136 H N 2.132 121.191 119.070 -0.018 0.000 2.878 136 H HA 0.298 4.854 4.556 0.000 0.000 0.290 136 H C -0.362 174.674 175.328 -0.487 0.000 1.065 136 H CA -0.089 55.840 56.048 -0.199 0.000 1.477 136 H CB 0.742 30.438 29.762 -0.110 0.000 1.484 136 H HN 0.717 nan 8.280 nan 0.000 0.504 137 T N 3.582 117.731 114.554 -0.674 0.000 3.466 137 T HA 0.187 4.537 4.350 0.000 0.000 0.297 137 T C -2.639 171.225 174.700 -1.393 0.000 1.640 137 T CA -1.786 59.486 62.100 -1.381 0.000 1.631 137 T CB 0.982 69.325 68.868 -0.875 0.000 0.928 137 T HN 0.498 nan 8.240 nan 0.000 0.688 138 P HA 0.191 nan 4.420 nan 0.000 0.237 138 P C -0.704 176.111 177.300 -0.809 0.000 1.723 138 P CA -0.297 62.201 63.100 -1.004 0.000 0.882 138 P CB -0.411 30.740 31.700 -0.916 0.000 1.810 139 W N 0.441 121.608 121.300 -0.222 0.000 1.770 139 W HA 0.275 4.935 4.660 0.000 0.000 0.299 139 W C 0.707 177.143 176.519 -0.138 0.000 0.803 139 W CA -0.275 56.969 57.345 -0.168 0.000 2.429 139 W CB -0.732 28.633 29.460 -0.159 0.000 2.381 139 W HN 0.443 nan 8.180 nan 0.000 0.496 140 H N -0.865 118.107 119.070 -0.164 0.000 1.797 140 H HA 0.318 4.874 4.556 0.000 0.000 0.115 140 H C -0.715 174.548 175.328 -0.109 0.000 1.072 140 H CA 1.035 56.971 56.048 -0.185 0.000 0.424 140 H CB 0.017 29.520 29.762 -0.431 0.000 0.319 140 H HN -0.067 nan 8.280 nan 0.000 0.211 141 A N 0.745 123.467 122.820 -0.165 0.000 2.594 141 A HA 0.494 4.814 4.320 0.000 0.000 0.295 141 A C 0.753 178.317 177.584 -0.033 0.000 1.071 141 A CA -0.207 51.782 52.037 -0.080 0.000 0.685 141 A CB 1.134 20.122 19.000 -0.019 0.000 1.285 141 A HN 0.436 nan 8.150 nan 0.000 0.405 142 R N 0.968 121.470 120.500 0.003 0.000 2.159 142 R HA -0.125 4.215 4.340 0.000 0.000 0.237 142 R C 0.798 177.127 176.300 0.048 0.000 1.131 142 R CA 1.852 57.949 56.100 -0.004 0.000 0.982 142 R CB -0.018 30.303 30.300 0.035 0.000 0.868 142 R HN 0.702 nan 8.270 nan 0.000 0.453 143 E N 1.333 121.592 120.200 0.098 0.000 2.465 143 E HA -0.062 4.288 4.350 0.000 0.000 0.191 143 E C -0.295 176.355 176.600 0.083 0.000 1.053 143 E CA -0.196 56.259 56.400 0.092 0.000 0.869 143 E CB -0.351 29.525 29.700 0.293 0.000 0.977 143 E HN 0.421 nan 8.360 nan 0.000 0.483 144 H N 1.332 120.378 119.070 -0.041 0.000 2.803 144 H HA 0.284 4.840 4.556 0.000 0.000 0.330 144 H C -0.660 174.596 175.328 -0.120 0.000 1.057 144 H CA 0.246 56.237 56.048 -0.095 0.000 1.458 144 H CB 0.509 30.127 29.762 -0.240 0.000 1.470 144 H HN 0.089 nan 8.280 nan 0.000 0.560 145 L N 3.289 124.191 121.223 -0.535 0.000 2.370 145 L HA 0.322 4.662 4.340 0.000 0.000 0.266 145 L C -0.075 176.406 176.870 -0.649 0.000 1.002 145 L CA -0.752 53.801 54.840 -0.479 0.000 0.818 145 L CB 2.229 43.984 42.059 -0.506 0.000 1.325 145 L HN 0.505 nan 8.230 nan 0.000 0.418 146 S N 0.881 116.291 115.700 -0.484 0.000 2.568 146 S HA 0.776 5.246 4.470 0.000 0.000 0.302 146 S C -1.119 173.253 174.600 -0.381 0.000 1.082 146 S CA -0.480 57.561 58.200 -0.264 0.000 1.009 146 S CB 1.559 64.823 63.200 0.106 0.000 1.069 146 S HN 0.256 nan 8.310 nan 0.000 0.500 147 F N 1.505 121.600 119.950 0.242 0.000 2.518 147 F HA 0.548 5.075 4.527 0.000 0.000 0.323 147 F C -0.536 175.383 175.800 0.199 0.000 1.129 147 F CA -0.847 57.262 58.000 0.182 0.000 0.920 147 F CB 1.237 40.271 39.000 0.057 0.000 1.160 147 F HN 0.301 nan 8.300 nan 0.000 0.440 148 L N 5.127 126.588 121.223 0.396 0.000 2.282 148 L HA 0.664 5.004 4.340 0.000 0.000 0.288 148 L C -1.236 175.729 176.870 0.157 0.000 1.033 148 L CA -0.362 54.646 54.840 0.281 0.000 0.807 148 L CB 0.837 43.135 42.059 0.399 0.000 1.209 148 L HN 0.507 nan 8.230 nan 0.000 0.423 149 L N 4.234 125.508 121.223 0.084 0.000 2.341 149 L HA 0.513 4.853 4.340 0.000 0.000 0.278 149 L C -0.824 176.044 176.870 -0.003 0.000 1.005 149 L CA -0.756 54.092 54.840 0.014 0.000 0.818 149 L CB 1.754 43.798 42.059 -0.026 0.000 1.259 149 L HN 0.467 nan 8.230 nan 0.000 0.418 150 D N 2.375 122.763 120.400 -0.020 0.000 2.467 150 D HA 0.231 4.871 4.640 0.000 0.000 0.220 150 D C 0.078 176.361 176.300 -0.029 0.000 1.103 150 D CA 0.055 54.045 54.000 -0.017 0.000 0.886 150 D CB 1.749 42.547 40.800 -0.003 0.000 1.025 150 D HN 0.585 nan 8.370 nan 0.000 0.514 151 T N -1.376 113.159 114.554 -0.033 0.000 2.925 151 T HA 0.257 4.607 4.350 0.000 0.000 0.285 151 T C 1.026 175.705 174.700 -0.036 0.000 1.021 151 T CA -0.739 61.338 62.100 -0.038 0.000 1.042 151 T CB 2.731 71.567 68.868 -0.053 0.000 1.037 151 T HN 0.219 nan 8.240 nan 0.000 0.481 152 E N 1.086 121.263 120.200 -0.038 0.000 2.112 152 E HA -0.133 4.217 4.350 0.000 0.000 0.190 152 E C 1.552 178.100 176.600 -0.087 0.000 0.979 152 E CA 1.107 57.450 56.400 -0.094 0.000 0.814 152 E CB 0.045 29.669 29.700 -0.128 0.000 0.762 152 E HN 0.793 nan 8.360 nan 0.000 0.460 153 N N -0.325 118.339 118.700 -0.060 0.000 2.356 153 N HA 0.028 4.768 4.740 0.000 0.000 0.178 153 N C 0.747 176.232 175.510 -0.042 0.000 1.075 153 N CA 0.782 53.802 53.050 -0.050 0.000 0.889 153 N CB 0.857 39.321 38.487 -0.038 0.000 0.999 153 N HN 0.079 nan 8.380 nan 0.000 0.464 154 A N -0.457 122.337 122.820 -0.043 0.000 2.585 154 A HA 0.646 4.966 4.320 0.000 0.000 0.266 154 A C 1.059 178.619 177.584 -0.040 0.000 1.178 154 A CA 0.269 52.282 52.037 -0.040 0.000 0.966 154 A CB -0.177 18.799 19.000 -0.041 0.000 1.170 154 A HN 0.525 nan 8.150 nan 0.000 0.558 155 G N 0.693 109.469 108.800 -0.040 0.000 2.547 155 G HA2 -0.292 3.668 3.960 0.000 0.000 0.271 155 G HA3 -0.292 3.668 3.960 0.000 0.000 0.271 155 G C 0.137 175.018 174.900 -0.031 0.000 1.209 155 G CA 0.242 45.321 45.100 -0.035 0.000 0.959 155 G HN 1.015 nan 8.290 nan 0.000 0.563 156 R N -0.302 120.183 120.500 -0.026 0.000 2.216 156 R HA 0.544 4.884 4.340 0.000 0.000 0.332 156 R C -0.595 175.687 176.300 -0.029 0.000 1.056 156 R CA -0.432 55.657 56.100 -0.018 0.000 0.901 156 R CB 0.634 30.928 30.300 -0.010 0.000 1.039 156 R HN 0.525 nan 8.270 nan 0.000 0.456 157 V N 6.292 126.193 119.914 -0.022 0.000 2.540 157 V HA 0.321 4.441 4.120 0.000 0.000 0.302 157 V C -0.802 175.289 176.094 -0.006 0.000 1.035 157 V CA -0.992 61.285 62.300 -0.038 0.000 0.873 157 V CB 1.580 33.376 31.823 -0.045 0.000 0.992 157 V HN 0.616 nan 8.190 nan 0.000 0.428 158 L N 6.435 127.636 121.223 -0.036 0.000 2.265 158 L HA 0.554 4.894 4.340 0.000 0.000 0.289 158 L C -0.351 176.523 176.870 0.005 0.000 1.033 158 L CA -0.080 54.770 54.840 0.017 0.000 0.814 158 L CB 0.973 43.019 42.059 -0.021 0.000 1.203 158 L HN 0.428 nan 8.230 nan 0.000 0.423 159 I N 5.412 126.049 120.570 0.112 0.000 2.329 159 I HA 0.103 4.273 4.170 0.000 0.000 0.295 159 I C 1.617 177.848 176.117 0.190 0.000 1.109 159 I CA 0.110 61.494 61.300 0.141 0.000 1.297 159 I CB 0.188 38.337 38.000 0.249 0.000 1.433 159 I HN 0.778 nan 8.210 nan 0.000 0.509 160 T N 2.429 117.066 114.554 0.139 0.000 2.857 160 T HA 0.140 4.490 4.350 0.000 0.000 0.266 160 T C 1.164 176.029 174.700 0.276 0.000 1.048 160 T CA 0.556 62.785 62.100 0.215 0.000 1.139 160 T CB -0.180 68.817 68.868 0.214 0.000 0.874 160 T HN 0.877 nan 8.240 nan 0.000 0.455 161 G N 1.315 110.281 108.800 0.277 0.000 2.645 161 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 161 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 161 G C -0.146 174.905 174.900 0.252 0.000 1.322 161 G CA 0.064 45.380 45.100 0.359 0.000 0.898 161 G HN 0.334 nan 8.290 nan 0.000 0.573 162 D N 0.494 120.958 120.400 0.106 0.000 2.352 162 D HA 0.051 4.691 4.640 0.000 0.000 0.232 162 D C 2.477 178.478 176.300 -0.498 0.000 1.055 162 D CA 0.757 54.546 54.000 -0.352 0.000 0.891 162 D CB -0.227 39.986 40.800 -0.977 0.000 0.897 162 D HN 0.616 nan 8.370 nan 0.000 0.529 163 I N -1.361 118.971 120.570 -0.396 0.000 2.493 163 I HA -0.083 4.087 4.170 0.000 0.000 0.254 163 I C 0.332 176.454 176.117 0.008 0.000 1.160 163 I CA 0.832 62.036 61.300 -0.160 0.000 1.445 163 I CB -0.334 37.654 38.000 -0.020 0.000 1.086 163 I HN -0.123 nan 8.210 nan 0.000 0.433 164 T N -1.481 113.117 114.554 0.074 0.000 3.133 164 T HA 0.434 4.784 4.350 0.000 0.000 0.368 164 T C -2.021 172.743 174.700 0.106 0.000 1.190 164 T CA -1.580 60.587 62.100 0.113 0.000 1.282 164 T CB 1.333 70.364 68.868 0.273 0.000 1.042 164 T HN -0.018 nan 8.240 nan 0.000 0.536 165 P HA -0.022 nan 4.420 nan 0.000 0.221 165 P C 0.089 177.391 177.300 0.003 0.000 1.150 165 P CA 0.979 64.134 63.100 0.092 0.000 0.800 165 P CB 0.051 31.795 31.700 0.072 0.000 0.787 166 N N -2.798 115.731 118.700 -0.284 0.000 3.039 166 N HA 0.217 4.957 4.740 0.000 0.000 0.257 166 N C 0.586 175.471 175.510 -1.041 0.000 1.497 166 N CA -0.985 51.745 53.050 -0.535 0.000 0.861 166 N CB 0.318 38.675 38.487 -0.217 0.000 1.479 166 N HN -0.401 nan 8.380 nan 0.000 0.547 167 R N -0.481 119.448 120.500 -0.951 0.000 2.091 167 R HA 0.107 4.447 4.340 0.000 0.000 0.238 167 R C 1.516 177.303 176.300 -0.854 0.000 1.136 167 R CA 1.431 56.953 56.100 -0.964 0.000 0.959 167 R CB -0.703 29.272 30.300 -0.541 0.000 0.856 167 R HN 0.477 nan 8.270 nan 0.000 0.437 168 L N 0.722 121.694 121.223 -0.418 0.000 2.079 168 L HA -0.197 4.143 4.340 0.000 0.000 0.210 168 L C 2.603 179.396 176.870 -0.128 0.000 1.081 168 L CA 1.696 56.457 54.840 -0.132 0.000 0.752 168 L CB -0.726 41.338 42.059 0.007 0.000 0.896 168 L HN 0.349 nan 8.230 nan 0.000 0.433 169 S N -0.930 114.659 115.700 -0.185 0.000 2.383 169 S HA -0.257 4.213 4.470 0.000 0.000 0.227 169 S C 1.991 176.540 174.600 -0.085 0.000 1.026 169 S CA 0.891 59.031 58.200 -0.101 0.000 0.981 169 S CB -0.793 62.356 63.200 -0.085 0.000 0.818 169 S HN 0.480 nan 8.310 nan 0.000 0.472 170 Y N 1.900 122.019 120.300 -0.302 0.000 2.163 170 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 170 Y C 2.009 177.855 175.900 -0.089 0.000 1.136 170 Y CA 1.200 59.195 58.100 -0.174 0.000 1.147 170 Y CB -0.780 37.587 38.460 -0.155 0.000 0.987 170 Y HN 0.188 nan 8.280 nan 0.000 0.509 171 Y N 0.826 121.002 120.300 -0.207 0.000 2.224 171 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 171 Y C 2.295 177.984 175.900 -0.353 0.000 1.146 171 Y CA 1.139 59.062 58.100 -0.295 0.000 1.182 171 Y CB -1.111 37.281 38.460 -0.114 0.000 0.983 171 Y HN 0.210 nan 8.280 nan 0.000 0.524 172 D N 0.052 120.358 120.400 -0.157 0.000 2.123 172 D HA -0.171 4.469 4.640 0.000 0.000 0.196 172 D C 2.334 178.300 176.300 -0.557 0.000 0.992 172 D CA 1.296 55.031 54.000 -0.442 0.000 0.833 172 D CB -0.487 40.242 40.800 -0.119 0.000 0.954 172 D HN 0.315 nan 8.370 nan 0.000 0.455 173 I N 0.735 121.110 120.570 -0.325 0.000 2.127 173 I HA -0.256 3.914 4.170 0.000 0.000 0.241 173 I C 2.454 178.384 176.117 -0.311 0.000 1.075 173 I CA 0.835 61.971 61.300 -0.273 0.000 1.334 173 I CB -0.154 37.746 38.000 -0.167 0.000 1.040 173 I HN -0.052 nan 8.210 nan 0.000 0.405 174 I N 0.544 120.886 120.570 -0.379 0.000 2.264 174 I HA -0.317 3.853 4.170 0.000 0.000 0.248 174 I C 2.180 178.142 176.117 -0.258 0.000 1.111 174 I CA 1.531 62.643 61.300 -0.312 0.000 1.382 174 I CB -0.335 37.461 38.000 -0.340 0.000 1.060 174 I HN 0.183 nan 8.210 nan 0.000 0.418 175 K N 0.501 120.695 120.400 -0.342 0.000 2.486 175 K HA 0.063 4.383 4.320 0.000 0.000 0.194 175 K C 1.260 177.684 176.600 -0.293 0.000 1.033 175 K CA 0.781 56.878 56.287 -0.317 0.000 1.004 175 K CB 0.136 32.409 32.500 -0.378 0.000 0.798 175 K HN 0.533 nan 8.250 nan 0.000 0.495 176 G N 1.526 110.133 108.800 -0.322 0.000 2.159 176 G HA2 -0.265 3.695 3.960 0.000 0.000 0.227 176 G HA3 -0.265 3.695 3.960 0.000 0.000 0.227 176 G C 0.306 175.164 174.900 -0.069 0.000 0.986 176 G CA 0.332 45.338 45.100 -0.156 0.000 0.651 176 G HN 0.462 nan 8.290 nan 0.000 0.523 177 Y N -0.611 119.663 120.300 -0.043 0.000 2.641 177 Y HA 0.639 5.189 4.550 0.000 0.000 0.248 177 Y C 1.118 176.994 175.900 -0.039 0.000 1.170 177 Y CA -1.005 57.072 58.100 -0.037 0.000 1.201 177 Y CB -0.407 38.036 38.460 -0.028 0.000 1.232 177 Y HN 0.404 nan 8.280 nan 0.000 0.537 178 G N 0.343 109.099 108.800 -0.072 0.000 2.525 178 G HA2 0.276 4.236 3.960 0.000 0.000 0.287 178 G HA3 0.276 4.236 3.960 0.000 0.000 0.287 178 G C -0.603 174.270 174.900 -0.046 0.000 1.350 178 G CA -0.554 44.525 45.100 -0.036 0.000 1.039 178 G HN 0.238 nan 8.290 nan 0.000 0.513 179 S N -1.381 114.283 115.700 -0.061 0.000 2.596 179 S HA -0.019 4.451 4.470 0.000 0.000 0.298 179 S C 1.601 176.102 174.600 -0.165 0.000 1.255 179 S CA -0.363 57.767 58.200 -0.115 0.000 1.083 179 S CB 0.473 63.588 63.200 -0.141 0.000 0.837 179 S HN 0.404 nan 8.310 nan 0.000 0.499 180 V N 5.676 125.488 119.914 -0.170 0.000 2.427 180 V HA -0.163 3.957 4.120 0.000 0.000 0.248 180 V C 2.408 178.331 176.094 -0.285 0.000 1.051 180 V CA 1.972 64.165 62.300 -0.179 0.000 1.048 180 V CB -0.878 30.865 31.823 -0.134 0.000 0.666 180 V HN 0.805 nan 8.190 nan 0.000 0.456 181 Q N -0.229 119.291 119.800 -0.466 0.000 2.079 181 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 181 Q C 2.251 177.679 176.000 -0.953 0.000 0.974 181 Q CA 1.648 56.937 55.803 -0.857 0.000 0.840 181 Q CB -0.557 27.268 28.738 -1.523 0.000 0.898 181 Q HN 0.517 nan 8.270 nan 0.000 0.430 182 V N 1.040 120.548 119.914 -0.677 0.000 2.358 182 V HA -0.232 3.888 4.120 0.000 0.000 0.246 182 V C 2.251 178.292 176.094 -0.088 0.000 1.047 182 V CA 1.634 63.769 62.300 -0.275 0.000 1.035 182 V CB -0.556 31.232 31.823 -0.059 0.000 0.658 182 V HN 0.336 nan 8.190 nan 0.000 0.452 183 K N 0.545 120.865 120.400 -0.133 0.000 2.032 183 K HA -0.222 4.098 4.320 0.000 0.000 0.209 183 K C 1.971 178.519 176.600 -0.087 0.000 1.048 183 K CA 1.849 58.082 56.287 -0.090 0.000 0.927 183 K CB -0.332 32.103 32.500 -0.109 0.000 0.712 183 K HN 0.440 nan 8.250 nan 0.000 0.441 184 N N 0.548 119.175 118.700 -0.121 0.000 2.166 184 N HA -0.163 4.577 4.740 0.000 0.000 0.186 184 N C 1.621 177.113 175.510 -0.030 0.000 1.019 184 N CA 0.900 53.900 53.050 -0.083 0.000 0.856 184 N CB -0.510 37.921 38.487 -0.094 0.000 0.993 184 N HN 0.185 nan 8.380 nan 0.000 0.426 185 F N 1.822 121.672 119.950 -0.167 0.000 2.102 185 F HA -0.020 4.507 4.527 0.000 0.000 0.298 185 F C 2.014 177.755 175.800 -0.098 0.000 1.105 185 F CA 1.020 58.968 58.000 -0.086 0.000 1.239 185 F CB -0.458 38.564 39.000 0.037 0.000 0.991 185 F HN -0.080 nan 8.300 nan 0.000 0.474 186 L N -0.112 120.976 121.223 -0.225 0.000 2.131 186 L HA -0.211 4.129 4.340 0.000 0.000 0.210 186 L C 2.129 178.855 176.870 -0.240 0.000 1.092 186 L CA 1.303 55.973 54.840 -0.283 0.000 0.759 186 L CB -0.871 41.165 42.059 -0.039 0.000 0.903 186 L HN 0.083 nan 8.230 nan 0.000 0.435 187 D N -0.162 120.143 120.400 -0.158 0.000 2.117 187 D HA -0.189 4.451 4.640 0.000 0.000 0.197 187 D C 2.229 178.441 176.300 -0.147 0.000 0.987 187 D CA 0.984 54.912 54.000 -0.120 0.000 0.829 187 D CB -0.123 40.631 40.800 -0.078 0.000 0.961 187 D HN 0.208 nan 8.370 nan 0.000 0.460 188 R N 0.706 121.092 120.500 -0.190 0.000 2.081 188 R HA -0.093 4.247 4.340 0.000 0.000 0.235 188 R C 2.106 178.254 176.300 -0.253 0.000 1.131 188 R CA 0.870 56.865 56.100 -0.176 0.000 0.960 188 R CB -0.203 30.016 30.300 -0.136 0.000 0.856 188 R HN 0.013 nan 8.270 nan 0.000 0.436 189 V N 0.397 120.031 119.914 -0.466 0.000 2.407 189 V HA -0.060 4.060 4.120 0.000 0.000 0.248 189 V C 1.551 177.520 176.094 -0.208 0.000 1.055 189 V CA 1.567 63.608 62.300 -0.432 0.000 1.049 189 V CB -0.952 30.471 31.823 -0.667 0.000 0.662 189 V HN 0.831 nan 8.190 nan 0.000 0.455 190 G N -0.277 108.416 108.800 -0.177 0.000 2.553 190 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 190 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 190 G C 0.036 174.890 174.900 -0.077 0.000 1.277 190 G CA 0.235 45.277 45.100 -0.098 0.000 0.910 190 G HN 0.512 nan 8.290 nan 0.000 0.576 191 R N 0.884 121.356 120.500 -0.047 0.000 2.421 191 R HA 0.437 4.777 4.340 0.000 0.000 0.305 191 R C 0.629 176.907 176.300 -0.037 0.000 1.039 191 R CA 0.653 56.733 56.100 -0.033 0.000 1.003 191 R CB -0.619 29.669 30.300 -0.020 0.000 0.959 191 R HN 0.853 nan 8.270 nan 0.000 0.427 192 I N 0.033 120.578 120.570 -0.042 0.000 3.042 192 I HA 0.358 4.528 4.170 0.000 0.000 0.310 192 I C -0.214 175.876 176.117 -0.045 0.000 1.117 192 I CA -0.990 60.282 61.300 -0.047 0.000 1.003 192 I CB 2.389 40.348 38.000 -0.068 0.000 1.228 192 I HN 0.390 nan 8.210 nan 0.000 0.443 193 D N 1.309 121.681 120.400 -0.047 0.000 2.301 193 D HA 0.233 4.873 4.640 0.000 0.000 0.206 193 D C -0.151 176.110 176.300 -0.064 0.000 0.979 193 D CA 1.233 55.206 54.000 -0.045 0.000 0.874 193 D CB 1.180 41.957 40.800 -0.037 0.000 0.968 193 D HN 0.264 nan 8.370 nan 0.000 0.510 194 L N 0.739 121.906 121.223 -0.093 0.000 2.526 194 L HA 0.328 4.668 4.340 0.000 0.000 0.263 194 L C -1.793 174.950 176.870 -0.213 0.000 0.943 194 L CA -0.459 54.299 54.840 -0.137 0.000 0.859 194 L CB 2.182 44.175 42.059 -0.109 0.000 1.313 194 L HN -0.247 nan 8.230 nan 0.000 0.406 195 L N 5.211 126.225 121.223 -0.349 0.000 2.272 195 L HA 0.595 4.935 4.340 0.000 0.000 0.289 195 L C -0.675 175.756 176.870 -0.732 0.000 1.032 195 L CA -0.713 53.772 54.840 -0.592 0.000 0.810 195 L CB 1.648 43.163 42.059 -0.907 0.000 1.205 195 L HN 0.295 nan 8.230 nan 0.000 0.422 196 V N 4.421 124.019 119.914 -0.527 0.000 2.311 196 V HA 0.325 4.445 4.120 0.000 0.000 0.275 196 V C -0.072 175.824 176.094 -0.331 0.000 1.022 196 V CA -0.431 61.648 62.300 -0.368 0.000 0.830 196 V CB 0.468 32.204 31.823 -0.144 0.000 1.012 196 V HN 0.347 nan 8.190 nan 0.000 0.452 197 F N 6.805 126.735 119.950 -0.033 0.000 2.371 197 F HA 0.422 4.949 4.527 0.000 0.000 0.329 197 F C -0.862 174.903 175.800 -0.058 0.000 1.107 197 F CA -2.341 55.642 58.000 -0.028 0.000 1.137 197 F CB 0.535 39.509 39.000 -0.044 0.000 1.214 197 F HN 0.291 nan 8.300 nan 0.000 0.536 198 P HA -0.081 nan 4.420 nan 0.000 0.231 198 P C 0.176 177.067 177.300 -0.681 0.000 1.168 198 P CA 1.519 64.494 63.100 -0.208 0.000 0.779 198 P CB 0.401 32.082 31.700 -0.032 0.000 0.844 199 H N -1.034 118.053 119.070 0.030 0.000 2.767 199 H HA 0.406 4.962 4.556 0.000 0.000 0.235 199 H C -0.578 174.714 175.328 -0.060 0.000 1.256 199 H CA -0.238 55.752 56.048 -0.096 0.000 0.957 199 H CB 0.768 30.464 29.762 -0.109 0.000 2.117 199 H HN 0.156 nan 8.280 nan 0.000 0.602 200 D N -0.064 120.374 120.400 0.063 0.000 2.671 200 D HA 0.423 5.063 4.640 0.000 0.000 0.273 200 D C -0.600 175.785 176.300 0.141 0.000 1.264 200 D CA -0.464 53.588 54.000 0.087 0.000 0.788 200 D CB 1.848 42.668 40.800 0.033 0.000 1.324 200 D HN 0.155 nan 8.370 nan 0.000 0.424 201 A N 1.334 124.234 122.820 0.134 0.000 2.425 201 A HA 0.548 4.868 4.320 0.000 0.000 0.242 201 A C -2.185 175.507 177.584 0.180 0.000 1.077 201 A CA -0.552 51.561 52.037 0.128 0.000 0.781 201 A CB -0.207 18.857 19.000 0.105 0.000 1.020 201 A HN 0.379 nan 8.150 nan 0.000 0.494 202 P HA 0.447 nan 4.420 nan 0.000 0.274 202 P C -1.036 176.270 177.300 0.010 0.000 1.256 202 P CA -0.241 62.840 63.100 -0.031 0.000 0.795 202 P CB 0.776 32.419 31.700 -0.096 0.000 1.038 203 L N 0.283 121.446 121.223 -0.100 0.000 2.455 203 L HA 0.389 4.729 4.340 0.000 0.000 0.264 203 L C -0.290 176.529 176.870 -0.085 0.000 0.968 203 L CA -0.675 54.162 54.840 -0.005 0.000 0.827 203 L CB 1.886 44.029 42.059 0.140 0.000 1.317 203 L HN 0.184 nan 8.230 nan 0.000 0.407 204 K N 5.908 126.299 120.400 -0.015 0.000 2.412 204 K HA 0.266 4.586 4.320 0.000 0.000 0.284 204 K C -2.187 174.421 176.600 0.014 0.000 1.046 204 K CA -1.385 54.892 56.287 -0.016 0.000 0.999 204 K CB 0.258 32.767 32.500 0.016 0.000 0.941 204 K HN 0.419 nan 8.250 nan 0.000 0.474 205 P HA -0.019 nan 4.420 nan 0.000 0.270 205 P C -0.504 176.877 177.300 0.135 0.000 1.223 205 P CA -0.119 63.022 63.100 0.070 0.000 0.785 205 P CB 0.534 32.251 31.700 0.028 0.000 0.923 206 E N 0.462 120.801 120.200 0.231 0.000 2.413 206 E HA 0.066 4.416 4.350 0.000 0.000 0.263 206 E C 0.646 177.302 176.600 0.094 0.000 1.015 206 E CA -0.142 56.351 56.400 0.155 0.000 0.916 206 E CB 0.111 29.904 29.700 0.155 0.000 0.947 206 E HN 0.296 nan 8.360 nan 0.000 0.440 207 V N 0.000 119.948 119.914 0.057 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.320 62.300 0.034 0.000 1.235 207 V CB 0.000 31.836 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556