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 1wup_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSEST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.794 176.870 -0.127 0.000 1.165 4 L CA 0.000 54.797 54.840 -0.073 0.000 0.813 4 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 5 P HA 0.091 nan 4.420 nan 0.000 0.264 5 P C -0.690 176.478 177.300 -0.219 0.000 1.173 5 P CA 0.048 62.844 63.100 -0.506 0.000 0.761 5 P CB 0.383 31.249 31.700 -1.390 0.000 0.794 6 D N 0.546 120.888 120.400 -0.097 0.000 2.368 6 D HA 0.142 4.782 4.640 0.001 0.000 0.240 6 D C -0.002 176.415 176.300 0.196 0.000 1.169 6 D CA -0.212 53.816 54.000 0.047 0.000 0.906 6 D CB 0.250 41.065 40.800 0.025 0.000 1.187 6 D HN 0.195 nan 8.370 nan 0.000 0.435 7 L N 1.576 122.906 121.223 0.179 0.000 2.453 7 L HA 0.180 4.521 4.340 0.001 0.000 0.272 7 L C -0.397 176.538 176.870 0.109 0.000 1.182 7 L CA 0.588 55.537 54.840 0.182 0.000 0.858 7 L CB 0.126 42.224 42.059 0.066 0.000 1.120 7 L HN 0.251 nan 8.230 nan 0.000 0.474 8 K N 6.103 126.575 120.400 0.121 0.000 2.328 8 K HA 0.605 4.925 4.320 0.001 0.000 0.246 8 K C -1.341 175.206 176.600 -0.088 0.000 0.955 8 K CA -0.865 55.440 56.287 0.031 0.000 0.817 8 K CB 2.195 34.774 32.500 0.131 0.000 1.208 8 K HN 0.410 nan 8.250 nan 0.000 0.432 9 I N 2.755 123.189 120.570 -0.227 0.000 2.493 9 I HA 0.231 4.401 4.170 0.001 0.000 0.279 9 I C -0.863 175.196 176.117 -0.098 0.000 1.045 9 I CA -0.404 60.698 61.300 -0.331 0.000 1.106 9 I CB 1.389 38.675 38.000 -1.190 0.000 1.216 9 I HN 0.635 nan 8.210 nan 0.000 0.459 10 E N 4.789 125.014 120.200 0.041 0.000 2.145 10 E HA 0.294 4.644 4.350 0.001 0.000 0.270 10 E C -0.316 176.327 176.600 0.073 0.000 0.906 10 E CA -0.830 55.610 56.400 0.067 0.000 0.761 10 E CB 2.593 32.300 29.700 0.011 0.000 1.116 10 E HN 0.290 nan 8.360 nan 0.000 0.408 11 K N 3.439 123.840 120.400 0.000 0.000 2.447 11 K HA -0.014 4.306 4.320 0.001 0.000 0.281 11 K C 0.238 176.669 176.600 -0.280 0.000 1.031 11 K CA -0.124 55.882 56.287 -0.469 0.000 1.019 11 K CB 0.539 32.741 32.500 -0.497 0.000 0.918 11 K HN 0.419 nan 8.250 nan 0.000 0.476 12 L N 3.756 124.802 121.223 -0.294 0.000 2.194 12 L HA 0.168 4.509 4.340 0.001 0.000 0.197 12 L C 0.731 177.501 176.870 -0.166 0.000 1.106 12 L CA 1.584 56.322 54.840 -0.170 0.000 0.785 12 L CB -0.164 41.820 42.059 -0.125 0.000 0.960 12 L HN 0.809 nan 8.230 nan 0.000 0.465 13 D N -1.607 118.680 120.400 -0.188 0.000 2.758 13 D HA 0.137 4.777 4.640 0.001 0.000 0.262 13 D C -0.800 175.403 176.300 -0.162 0.000 1.113 13 D CA -0.437 53.477 54.000 -0.144 0.000 1.114 13 D CB 1.081 41.816 40.800 -0.109 0.000 1.363 13 D HN 0.003 nan 8.370 nan 0.000 0.617 14 E N 0.150 120.290 120.200 -0.099 0.000 1.881 14 E HA 0.373 4.723 4.350 0.001 0.000 0.264 14 E C 0.578 177.159 176.600 -0.031 0.000 1.243 14 E CA 0.109 56.474 56.400 -0.059 0.000 0.965 14 E CB -0.016 29.665 29.700 -0.031 0.000 1.055 14 E HN 0.697 nan 8.360 nan 0.000 0.412 15 G N 1.587 110.379 108.800 -0.013 0.000 2.144 15 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 15 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 15 G C -0.067 174.877 174.900 0.073 0.000 0.988 15 G CA 0.050 45.203 45.100 0.089 0.000 0.659 15 G HN 0.591 nan 8.290 nan 0.000 0.522 16 V N 0.031 119.916 119.914 -0.049 0.000 2.532 16 V HA 0.795 4.916 4.120 0.001 0.000 0.294 16 V C -0.544 175.480 176.094 -0.116 0.000 1.036 16 V CA -1.347 60.943 62.300 -0.018 0.000 0.876 16 V CB 0.775 32.557 31.823 -0.068 0.000 1.012 16 V HN 0.353 nan 8.190 nan 0.000 0.432 17 Y N 4.159 124.467 120.300 0.013 0.000 2.496 17 Y HA 0.770 5.321 4.550 0.000 0.000 0.325 17 Y C 0.440 176.312 175.900 -0.047 0.000 1.271 17 Y CA -0.856 57.263 58.100 0.031 0.000 1.368 17 Y CB 1.917 40.485 38.460 0.180 0.000 1.415 17 Y HN 0.444 nan 8.280 nan 0.000 0.527 18 V N 1.258 121.235 119.914 0.106 0.000 2.380 18 V HA 0.164 4.284 4.120 0.001 0.000 0.272 18 V C -1.068 175.005 176.094 -0.035 0.000 1.011 18 V CA -0.948 61.321 62.300 -0.052 0.000 0.826 18 V CB -0.218 31.540 31.823 -0.107 0.000 1.040 18 V HN 0.820 nan 8.190 nan 0.000 0.441 19 H N 1.215 120.279 119.070 -0.010 0.000 2.764 19 H HA 0.647 5.203 4.556 0.001 0.000 0.341 19 H C -0.254 175.064 175.328 -0.017 0.000 1.072 19 H CA -0.257 55.767 56.048 -0.041 0.000 1.444 19 H CB 0.777 30.500 29.762 -0.065 0.000 1.458 19 H HN 0.412 nan 8.280 nan 0.000 0.572 20 T N 3.825 118.461 114.554 0.136 0.000 2.840 20 T HA 0.461 4.811 4.350 0.001 0.000 0.287 20 T C -0.445 174.177 174.700 -0.130 0.000 0.991 20 T CA -0.726 61.386 62.100 0.019 0.000 0.964 20 T CB 0.892 69.820 68.868 0.101 0.000 0.954 20 T HN 0.887 nan 8.240 nan 0.000 0.438 21 S N 2.208 117.741 115.700 -0.279 0.000 2.677 21 S HA 0.926 5.396 4.470 0.001 0.000 0.304 21 S C -1.257 173.086 174.600 -0.428 0.000 1.108 21 S CA -0.795 57.330 58.200 -0.126 0.000 0.944 21 S CB 1.104 64.398 63.200 0.157 0.000 1.127 21 S HN 0.411 nan 8.310 nan 0.000 0.511 22 F N -0.214 119.917 119.950 0.301 0.000 2.599 22 F HA 0.862 5.389 4.527 0.001 0.000 0.311 22 F C 0.214 175.945 175.800 -0.114 0.000 1.076 22 F CA -0.648 57.448 58.000 0.161 0.000 0.937 22 F CB 2.053 41.086 39.000 0.055 0.000 1.282 22 F HN 0.814 nan 8.300 nan 0.000 0.460 23 E N -0.590 119.495 120.200 -0.191 0.000 2.435 23 E HA 0.354 4.704 4.350 0.001 0.000 0.272 23 E C -1.478 174.960 176.600 -0.270 0.000 1.031 23 E CA -0.598 55.516 56.400 -0.477 0.000 0.872 23 E CB 1.220 30.108 29.700 -1.354 0.000 1.588 23 E HN 0.429 nan 8.360 nan 0.000 0.460 24 E N 0.890 120.937 120.200 -0.255 0.000 1.972 24 E HA 0.154 4.505 4.350 0.001 0.000 0.292 24 E C -0.650 175.872 176.600 -0.130 0.000 1.193 24 E CA 0.014 56.328 56.400 -0.144 0.000 1.228 24 E CB 0.120 29.755 29.700 -0.109 0.000 1.167 24 E HN 0.157 nan 8.360 nan 0.000 0.479 25 V N 4.204 124.049 119.914 -0.115 0.000 2.287 25 V HA -0.097 4.024 4.120 0.001 0.000 0.246 25 V C 1.449 177.529 176.094 -0.024 0.000 1.165 25 V CA -0.333 61.919 62.300 -0.081 0.000 1.088 25 V CB -0.539 31.225 31.823 -0.100 0.000 1.242 25 V HN 0.500 nan 8.190 nan 0.000 0.497 26 N N 4.693 123.387 118.700 -0.010 0.000 2.064 26 N HA -0.260 4.480 4.740 0.001 0.000 0.200 26 N C 1.894 177.451 175.510 0.077 0.000 1.028 26 N CA 1.904 54.969 53.050 0.025 0.000 0.880 26 N CB -0.915 37.581 38.487 0.014 0.000 1.062 26 N HN 0.482 nan 8.380 nan 0.000 0.454 27 G N -0.113 108.745 108.800 0.096 0.000 2.855 27 G HA2 -0.260 3.700 3.960 0.001 0.000 0.227 27 G HA3 -0.260 3.700 3.960 0.001 0.000 0.227 27 G C 0.201 175.290 174.900 0.314 0.000 1.245 27 G CA 1.868 47.076 45.100 0.180 0.000 0.781 27 G HN 0.787 nan 8.290 nan 0.000 0.666 28 W N -1.758 119.531 121.300 -0.019 0.000 3.933 28 W HA 0.518 5.178 4.660 0.001 0.000 0.305 28 W C -0.132 176.376 176.519 -0.018 0.000 1.167 28 W CA -1.126 56.210 57.345 -0.015 0.000 1.329 28 W CB -0.453 29.003 29.460 -0.007 0.000 1.147 28 W HN 1.598 nan 8.180 nan 0.000 0.427 29 G N 0.591 109.395 108.800 0.007 0.000 2.375 29 G HA2 0.275 4.235 3.960 0.001 0.000 0.663 29 G HA3 0.275 4.235 3.960 0.001 0.000 0.663 29 G C -2.285 172.575 174.900 -0.066 0.000 1.391 29 G CA -0.574 44.454 45.100 -0.119 0.000 0.949 29 G HN 1.011 nan 8.290 nan 0.000 0.646 30 V N 2.189 122.076 119.914 -0.044 0.000 2.205 30 V HA 0.433 4.554 4.120 0.001 0.000 0.263 30 V C 1.131 177.262 176.094 0.061 0.000 1.138 30 V CA 0.023 62.323 62.300 0.000 0.000 1.059 30 V CB 0.643 32.473 31.823 0.012 0.000 1.232 30 V HN 1.637 nan 8.190 nan 0.000 0.469 31 V N 3.333 123.242 119.914 -0.009 0.000 2.673 31 V HA 0.407 4.527 4.120 0.001 0.000 0.303 31 V C -2.390 173.759 176.094 0.093 0.000 1.046 31 V CA -1.234 61.058 62.300 -0.014 0.000 1.126 31 V CB 0.717 32.417 31.823 -0.206 0.000 0.934 31 V HN 0.543 nan 8.190 nan 0.000 0.487 32 P HA 0.374 nan 4.420 nan 0.000 0.293 32 P C -0.975 176.136 177.300 -0.315 0.000 1.313 32 P CA -0.398 62.457 63.100 -0.409 0.000 0.787 32 P CB 0.871 32.436 31.700 -0.226 0.000 0.910 33 K N 4.154 124.383 120.400 -0.285 0.000 2.334 33 K HA 0.235 4.556 4.320 0.001 0.000 0.265 33 K C -0.663 175.794 176.600 -0.238 0.000 1.039 33 K CA -0.556 55.631 56.287 -0.167 0.000 0.920 33 K CB 0.006 32.414 32.500 -0.153 0.000 1.160 33 K HN 0.613 nan 8.250 nan 0.000 0.451 34 H N 0.840 119.829 119.070 -0.135 0.000 2.610 34 H HA 0.410 4.967 4.556 0.001 0.000 0.336 34 H C 0.685 175.904 175.328 -0.181 0.000 1.087 34 H CA -0.269 55.684 56.048 -0.157 0.000 1.405 34 H CB 1.408 31.128 29.762 -0.070 0.000 1.460 34 H HN 0.780 nan 8.280 nan 0.000 0.538 35 G N 1.698 110.143 108.800 -0.590 0.000 2.866 35 G HA2 0.596 4.556 3.960 0.001 0.000 0.289 35 G HA3 0.596 4.556 3.960 0.001 0.000 0.289 35 G C -1.471 172.790 174.900 -1.064 0.000 1.396 35 G CA -0.836 43.600 45.100 -1.108 0.000 0.848 35 G HN 0.451 nan 8.290 nan 0.000 0.515 36 L N -1.025 119.716 121.223 -0.804 0.000 2.309 36 L HA 0.737 5.078 4.340 0.001 0.000 0.261 36 L C -0.845 175.958 176.870 -0.111 0.000 1.021 36 L CA -1.199 53.426 54.840 -0.357 0.000 0.823 36 L CB 2.570 44.437 42.059 -0.321 0.000 1.366 36 L HN 0.254 nan 8.230 nan 0.000 0.423 37 V N 1.927 121.807 119.914 -0.057 0.000 2.443 37 V HA 0.218 4.338 4.120 0.001 0.000 0.272 37 V C -0.200 175.845 176.094 -0.082 0.000 1.002 37 V CA -0.534 61.652 62.300 -0.190 0.000 0.840 37 V CB 1.647 33.109 31.823 -0.600 0.000 1.042 37 V HN 0.407 nan 8.190 nan 0.000 0.446 38 V N 5.899 125.786 119.914 -0.045 0.000 2.555 38 V HA 0.284 4.404 4.120 0.001 0.000 0.286 38 V C 0.217 176.346 176.094 0.059 0.000 1.044 38 V CA -0.051 62.251 62.300 0.002 0.000 1.026 38 V CB 1.268 33.060 31.823 -0.052 0.000 0.981 38 V HN 0.580 nan 8.190 nan 0.000 0.480 39 L N 5.835 127.118 121.223 0.101 0.000 2.272 39 L HA 0.472 4.812 4.340 0.001 0.000 0.289 39 L C 0.293 177.259 176.870 0.159 0.000 1.032 39 L CA -0.244 54.698 54.840 0.170 0.000 0.810 39 L CB 1.490 43.684 42.059 0.225 0.000 1.205 39 L HN 0.440 nan 8.230 nan 0.000 0.422 40 V N 2.740 122.776 119.914 0.203 0.000 5.806 40 V HA 0.152 4.272 4.120 0.001 0.000 0.274 40 V C 1.406 177.600 176.094 0.167 0.000 1.486 40 V CA -0.278 62.101 62.300 0.132 0.000 0.635 40 V CB 0.456 32.364 31.823 0.142 0.000 1.369 40 V HN 0.821 nan 8.190 nan 0.000 0.377 41 N N 1.570 120.349 118.700 0.133 0.000 2.013 41 N HA -0.111 4.630 4.740 0.001 0.000 0.195 41 N C 0.760 176.352 175.510 0.136 0.000 1.051 41 N CA 1.996 55.111 53.050 0.109 0.000 0.851 41 N CB -0.324 38.203 38.487 0.068 0.000 1.044 41 N HN 0.645 nan 8.380 nan 0.000 0.422 42 A N -0.076 122.827 122.820 0.139 0.000 2.602 42 A HA 0.286 4.606 4.320 0.001 0.000 0.238 42 A C -0.664 177.031 177.584 0.186 0.000 0.863 42 A CA -0.398 51.687 52.037 0.079 0.000 1.148 42 A CB 0.219 19.186 19.000 -0.056 0.000 1.227 42 A HN 0.153 nan 8.150 nan 0.000 0.460 43 E N 0.498 120.863 120.200 0.275 0.000 2.224 43 E HA 0.607 4.958 4.350 0.001 0.000 0.265 43 E C -0.357 176.398 176.600 0.258 0.000 0.878 43 E CA -0.600 55.934 56.400 0.223 0.000 0.759 43 E CB 2.110 31.931 29.700 0.203 0.000 1.164 43 E HN 0.454 nan 8.360 nan 0.000 0.414 44 A N 3.132 126.016 122.820 0.107 0.000 2.310 44 A HA 0.580 4.901 4.320 0.001 0.000 0.299 44 A C -1.373 176.114 177.584 -0.162 0.000 1.147 44 A CA -0.273 51.753 52.037 -0.018 0.000 0.818 44 A CB 0.311 19.195 19.000 -0.195 0.000 1.096 44 A HN 0.557 nan 8.150 nan 0.000 0.495 45 Y N 1.081 121.306 120.300 -0.127 0.000 2.361 45 Y HA 0.435 4.985 4.550 0.001 0.000 0.337 45 Y C -0.161 175.661 175.900 -0.131 0.000 0.965 45 Y CA -0.547 57.502 58.100 -0.086 0.000 1.091 45 Y CB 1.944 40.361 38.460 -0.072 0.000 1.182 45 Y HN 0.508 nan 8.280 nan 0.000 0.450 46 L N 5.484 126.716 121.223 0.015 0.000 2.261 46 L HA 0.353 4.694 4.340 0.001 0.000 0.289 46 L C -0.676 176.207 176.870 0.021 0.000 1.059 46 L CA -0.555 54.274 54.840 -0.018 0.000 0.816 46 L CB 0.414 42.450 42.059 -0.038 0.000 1.191 46 L HN 0.483 nan 8.230 nan 0.000 0.431 47 I N 3.374 123.910 120.570 -0.058 0.000 2.308 47 I HA 0.190 4.360 4.170 0.001 0.000 0.293 47 I C -0.196 175.797 176.117 -0.207 0.000 1.078 47 I CA 0.097 61.300 61.300 -0.162 0.000 1.292 47 I CB -0.101 37.677 38.000 -0.370 0.000 1.423 47 I HN 0.596 nan 8.210 nan 0.000 0.493 48 D N 2.585 122.965 120.400 -0.033 0.000 10.695 48 D HA -0.143 4.497 4.640 0.001 0.000 0.330 48 D C 0.214 176.569 176.300 0.093 0.000 3.085 48 D CA 0.922 54.945 54.000 0.039 0.000 2.708 48 D CB 0.241 41.041 40.800 -0.001 0.000 1.181 48 D HN 0.804 nan 8.370 nan 0.000 0.923 49 T N -0.827 113.742 114.554 0.026 0.000 2.952 49 T HA 0.813 5.164 4.350 0.001 0.000 0.286 49 T C -2.659 171.962 174.700 -0.132 0.000 1.024 49 T CA -1.861 60.193 62.100 -0.077 0.000 1.029 49 T CB 2.277 71.133 68.868 -0.021 0.000 1.094 49 T HN 0.019 nan 8.240 nan 0.000 0.515 50 P HA 0.197 nan 4.420 nan 0.000 0.274 50 P C 0.241 177.473 177.300 -0.113 0.000 1.264 50 P CA -0.378 62.619 63.100 -0.171 0.000 0.795 50 P CB 0.186 31.821 31.700 -0.108 0.000 1.064 51 F N -2.109 117.847 119.950 0.010 0.000 2.512 51 F HA 0.062 4.589 4.527 0.001 0.000 0.296 51 F C 1.136 176.940 175.800 0.006 0.000 1.110 51 F CA 0.805 58.814 58.000 0.015 0.000 1.446 51 F CB -0.988 38.021 39.000 0.015 0.000 1.092 51 F HN 0.050 nan 8.300 nan 0.000 0.554 52 T N -0.279 114.400 114.554 0.210 0.000 2.829 52 T HA 0.574 4.924 4.350 0.001 0.000 0.280 52 T C 1.144 175.839 174.700 -0.007 0.000 0.999 52 T CA -0.263 61.892 62.100 0.092 0.000 0.983 52 T CB 2.005 70.913 68.868 0.068 0.000 0.968 52 T HN 0.067 nan 8.240 nan 0.000 0.446 53 A N 2.596 125.406 122.820 -0.017 0.000 1.986 53 A HA -0.144 4.176 4.320 0.001 0.000 0.220 53 A C 2.324 179.665 177.584 -0.405 0.000 1.171 53 A CA 1.501 53.451 52.037 -0.145 0.000 0.640 53 A CB -0.493 18.509 19.000 0.004 0.000 0.811 53 A HN 0.727 nan 8.150 nan 0.000 0.451 54 K N -0.041 120.228 120.400 -0.219 0.000 1.987 54 K HA -0.232 4.089 4.320 0.001 0.000 0.216 54 K C 1.456 177.921 176.600 -0.225 0.000 1.051 54 K CA 2.226 58.389 56.287 -0.207 0.000 0.942 54 K CB -0.552 31.898 32.500 -0.084 0.000 0.722 54 K HN 0.418 nan 8.250 nan 0.000 0.444 55 D N 0.014 120.336 120.400 -0.130 0.000 2.078 55 D HA -0.102 4.538 4.640 0.001 0.000 0.193 55 D C 1.904 178.087 176.300 -0.194 0.000 0.990 55 D CA 1.730 55.667 54.000 -0.104 0.000 0.827 55 D CB -0.657 40.137 40.800 -0.011 0.000 0.975 55 D HN 0.303 nan 8.370 nan 0.000 0.451 56 T N 1.038 115.462 114.554 -0.217 0.000 2.680 56 T HA -0.276 4.074 4.350 0.001 0.000 0.268 56 T C 1.746 176.192 174.700 -0.422 0.000 1.033 56 T CA 2.040 64.004 62.100 -0.227 0.000 1.152 56 T CB -0.295 68.514 68.868 -0.098 0.000 0.859 56 T HN 0.263 nan 8.240 nan 0.000 0.452 57 E N 1.820 121.526 120.200 -0.825 0.000 2.031 57 E HA -0.152 4.198 4.350 0.001 0.000 0.193 57 E C 1.985 178.351 176.600 -0.391 0.000 0.994 57 E CA 1.625 57.346 56.400 -1.130 0.000 0.800 57 E CB -0.316 28.703 29.700 -1.136 0.000 0.752 57 E HN 0.497 nan 8.360 nan 0.000 0.447 58 K N 0.139 120.404 120.400 -0.225 0.000 2.002 58 K HA -0.135 4.186 4.320 0.001 0.000 0.209 58 K C 2.237 178.884 176.600 0.078 0.000 1.048 58 K CA 1.366 57.632 56.287 -0.036 0.000 0.930 58 K CB -0.627 31.862 32.500 -0.019 0.000 0.714 58 K HN 0.147 nan 8.250 nan 0.000 0.438 59 L N 1.916 123.148 121.223 0.014 0.000 1.978 59 L HA -0.222 4.119 4.340 0.001 0.000 0.218 59 L C 2.175 179.223 176.870 0.296 0.000 1.075 59 L CA 1.643 56.544 54.840 0.102 0.000 0.767 59 L CB -0.793 41.208 42.059 -0.098 0.000 0.890 59 L HN -0.011 nan 8.230 nan 0.000 0.434 60 V N -0.009 120.005 119.914 0.166 0.000 2.214 60 V HA -0.399 3.721 4.120 0.001 0.000 0.247 60 V C 2.790 179.067 176.094 0.305 0.000 1.051 60 V CA 2.925 65.381 62.300 0.259 0.000 1.003 60 V CB -1.343 30.694 31.823 0.357 0.000 0.635 60 V HN 0.824 nan 8.190 nan 0.000 0.447 61 T N -2.849 111.840 114.554 0.225 0.000 2.778 61 T HA -0.350 4.000 4.350 0.001 0.000 0.269 61 T C 1.566 176.367 174.700 0.170 0.000 1.050 61 T CA 2.027 64.237 62.100 0.183 0.000 1.137 61 T CB -0.816 68.126 68.868 0.123 0.000 0.860 61 T HN 0.625 nan 8.240 nan 0.000 0.468 62 W N 0.963 122.283 121.300 0.032 0.000 2.318 62 W HA -0.068 4.592 4.660 0.000 0.000 0.313 62 W C 1.620 178.047 176.519 -0.152 0.000 1.221 62 W CA 1.287 58.587 57.345 -0.075 0.000 1.266 62 W CB -0.494 28.897 29.460 -0.115 0.000 1.150 62 W HN 0.255 nan 8.180 nan 0.000 0.496 63 F N -0.893 119.207 119.950 0.251 0.000 2.234 63 F HA -0.114 4.414 4.527 0.001 0.000 0.296 63 F C 2.206 178.058 175.800 0.086 0.000 1.089 63 F CA 1.353 59.423 58.000 0.117 0.000 1.343 63 F CB -1.048 38.034 39.000 0.136 0.000 1.040 63 F HN -0.354 nan 8.300 nan 0.000 0.498 64 V N -0.330 119.732 119.914 0.248 0.000 2.568 64 V HA -0.276 3.844 4.120 0.001 0.000 0.253 64 V C 2.196 178.322 176.094 0.052 0.000 1.072 64 V CA 1.804 64.198 62.300 0.156 0.000 1.084 64 V CB -0.600 31.307 31.823 0.140 0.000 0.676 64 V HN 0.213 nan 8.190 nan 0.000 0.469 65 E N 0.634 120.812 120.200 -0.038 0.000 2.023 65 E HA -0.178 4.172 4.350 0.001 0.000 0.196 65 E C 2.332 178.835 176.600 -0.162 0.000 1.003 65 E CA 1.103 57.414 56.400 -0.149 0.000 0.809 65 E CB -0.173 29.335 29.700 -0.318 0.000 0.755 65 E HN 0.369 nan 8.360 nan 0.000 0.449 66 R N -0.883 119.492 120.500 -0.208 0.000 2.341 66 R HA 0.015 4.355 4.340 0.001 0.000 0.213 66 R C 1.474 177.768 176.300 -0.010 0.000 1.082 66 R CA 0.958 57.004 56.100 -0.090 0.000 1.017 66 R CB -0.328 29.975 30.300 0.004 0.000 0.860 66 R HN 0.429 nan 8.270 nan 0.000 0.473 67 G N -0.265 108.535 108.800 -0.000 0.000 2.232 67 G HA2 -0.279 3.681 3.960 0.001 0.000 0.226 67 G HA3 -0.279 3.681 3.960 0.001 0.000 0.226 67 G C -0.154 174.707 174.900 -0.066 0.000 0.996 67 G CA -0.203 44.846 45.100 -0.084 0.000 0.626 67 G HN 0.356 nan 8.290 nan 0.000 0.509 68 Y N 2.896 123.234 120.300 0.063 0.000 2.496 68 Y HA 0.401 4.952 4.550 0.000 0.000 0.334 68 Y C 1.286 177.241 175.900 0.092 0.000 1.080 68 Y CA 0.365 58.531 58.100 0.110 0.000 1.355 68 Y CB 0.560 39.151 38.460 0.219 0.000 1.193 68 Y HN 0.346 nan 8.280 nan 0.000 0.523 69 K N 3.317 123.817 120.400 0.167 0.000 2.205 69 K HA 0.411 4.731 4.320 0.001 0.000 0.279 69 K C -0.732 175.906 176.600 0.064 0.000 1.027 69 K CA -0.733 55.612 56.287 0.098 0.000 0.932 69 K CB 1.012 33.538 32.500 0.044 0.000 1.032 69 K HN 0.412 nan 8.250 nan 0.000 0.466 70 I N 3.120 123.714 120.570 0.040 0.000 2.588 70 I HA -0.017 4.153 4.170 0.001 0.000 0.283 70 I C 1.027 177.067 176.117 -0.128 0.000 1.119 70 I CA 0.155 61.429 61.300 -0.043 0.000 1.419 70 I CB 1.116 39.123 38.000 0.011 0.000 1.394 70 I HN 0.854 nan 8.210 nan 0.000 0.562 71 K N 4.012 124.216 120.400 -0.326 0.000 2.344 71 K HA 0.341 4.662 4.320 0.001 0.000 0.200 71 K C 0.417 176.850 176.600 -0.279 0.000 1.132 71 K CA 0.601 56.658 56.287 -0.384 0.000 0.935 71 K CB 0.607 32.677 32.500 -0.717 0.000 1.089 71 K HN 0.827 nan 8.250 nan 0.000 0.496 72 G N -1.266 107.316 108.800 -0.362 0.000 2.682 72 G HA2 0.431 4.392 3.960 0.001 0.000 0.303 72 G HA3 0.431 4.392 3.960 0.001 0.000 0.303 72 G C -1.537 173.414 174.900 0.086 0.000 1.341 72 G CA -0.224 44.907 45.100 0.052 0.000 0.784 72 G HN 0.024 nan 8.290 nan 0.000 0.497 73 S N -0.372 115.486 115.700 0.263 0.000 2.387 73 S HA 0.372 4.842 4.470 0.001 0.000 0.211 73 S C -0.940 173.818 174.600 0.264 0.000 1.055 73 S CA -0.543 57.772 58.200 0.192 0.000 1.133 73 S CB 0.249 63.521 63.200 0.119 0.000 1.235 73 S HN 1.379 nan 8.310 nan 0.000 0.425 74 I N 3.887 124.617 120.570 0.267 0.000 2.529 74 I HA 0.604 4.774 4.170 0.001 0.000 0.284 74 I C -0.248 176.006 176.117 0.230 0.000 1.082 74 I CA 0.723 62.207 61.300 0.307 0.000 1.406 74 I CB 1.488 39.638 38.000 0.249 0.000 1.405 74 I HN 0.507 nan 8.210 nan 0.000 0.548 75 S N 5.126 120.983 115.700 0.260 0.000 2.530 75 S HA 0.199 4.670 4.470 0.001 0.000 0.322 75 S C 1.094 175.872 174.600 0.296 0.000 1.085 75 S CA -0.041 58.294 58.200 0.225 0.000 1.096 75 S CB 1.358 64.653 63.200 0.159 0.000 0.988 75 S HN 0.858 nan 8.310 nan 0.000 0.466 76 S N 2.072 117.994 115.700 0.369 0.000 2.387 76 S HA -0.175 4.296 4.470 0.001 0.000 0.230 76 S C 0.683 175.524 174.600 0.400 0.000 1.035 76 S CA 1.350 59.790 58.200 0.401 0.000 1.014 76 S CB -0.606 62.855 63.200 0.435 0.000 0.836 76 S HN 0.933 nan 8.310 nan 0.000 0.466 77 H N -1.514 117.642 119.070 0.143 0.000 2.981 77 H HA 0.338 4.894 4.556 0.001 0.000 0.327 77 H C 0.377 175.739 175.328 0.056 0.000 1.342 77 H CA -0.984 55.109 56.048 0.074 0.000 1.123 77 H CB -0.230 29.530 29.762 -0.005 0.000 1.851 77 H HN 0.126 nan 8.280 nan 0.000 0.531 78 F N 0.479 120.300 119.950 -0.214 0.000 2.333 78 F HA 0.102 4.629 4.527 0.001 0.000 0.300 78 F C 0.564 176.237 175.800 -0.212 0.000 1.083 78 F CA 0.352 58.227 58.000 -0.209 0.000 1.395 78 F CB -1.057 37.851 39.000 -0.154 0.000 1.056 78 F HN 0.518 nan 8.300 nan 0.000 0.529 79 H N 0.372 118.669 119.070 -1.288 0.000 2.964 79 H HA 0.013 4.569 4.556 0.001 0.000 0.368 79 H C 1.471 176.510 175.328 -0.482 0.000 1.212 79 H CA 0.091 55.529 56.048 -1.017 0.000 1.421 79 H CB 0.691 29.957 29.762 -0.826 0.000 1.385 79 H HN 0.140 nan 8.280 nan 0.000 0.614 80 S N 1.147 116.797 115.700 -0.082 0.000 2.419 80 S HA -0.158 4.312 4.470 0.001 0.000 0.233 80 S C 1.591 176.192 174.600 0.002 0.000 1.016 80 S CA 1.138 59.370 58.200 0.053 0.000 0.974 80 S CB -0.119 63.195 63.200 0.190 0.000 0.786 80 S HN 0.620 nan 8.310 nan 0.000 0.492 81 E N 1.221 121.392 120.200 -0.049 0.000 2.219 81 E HA -0.122 4.228 4.350 0.001 0.000 0.198 81 E C 1.653 178.070 176.600 -0.305 0.000 0.998 81 E CA 1.528 57.689 56.400 -0.398 0.000 0.818 81 E CB -0.083 29.659 29.700 0.069 0.000 0.741 81 E HN 0.463 nan 8.360 nan 0.000 0.477 82 S N -0.798 114.832 115.700 -0.117 0.000 2.665 82 S HA -0.042 4.428 4.470 0.001 0.000 0.240 82 S C 2.027 176.621 174.600 -0.009 0.000 1.081 82 S CA 0.573 58.768 58.200 -0.008 0.000 0.887 82 S CB 0.449 63.735 63.200 0.144 0.000 0.805 82 S HN 0.394 nan 8.310 nan 0.000 0.486 83 T N 0.540 115.074 114.554 -0.033 0.000 3.054 83 T HA 0.159 4.509 4.350 0.001 0.000 0.259 83 T C 2.084 176.805 174.700 0.035 0.000 1.092 83 T CA 1.117 63.227 62.100 0.015 0.000 1.121 83 T CB -0.746 68.133 68.868 0.018 0.000 0.912 83 T HN 0.286 nan 8.240 nan 0.000 0.489 84 G N 2.029 110.845 108.800 0.026 0.000 2.816 84 G HA2 -0.248 3.713 3.960 0.001 0.000 0.229 84 G HA3 -0.248 3.713 3.960 0.001 0.000 0.229 84 G C 1.462 176.415 174.900 0.090 0.000 1.158 84 G CA 0.985 46.130 45.100 0.076 0.000 0.761 84 G HN 0.804 nan 8.290 nan 0.000 0.636 85 G N -0.410 108.436 108.800 0.076 0.000 3.233 85 G HA2 0.369 4.330 3.960 0.001 0.000 0.227 85 G HA3 0.369 4.330 3.960 0.001 0.000 0.227 85 G C 1.451 176.454 174.900 0.172 0.000 1.175 85 G CA 0.139 45.321 45.100 0.137 0.000 0.781 85 G HN 0.477 nan 8.290 nan 0.000 0.542 86 I N 0.090 120.727 120.570 0.113 0.000 2.179 86 I HA -0.194 3.976 4.170 0.001 0.000 0.242 86 I C 2.535 178.704 176.117 0.087 0.000 1.088 86 I CA 1.372 62.725 61.300 0.089 0.000 1.357 86 I CB -0.110 37.925 38.000 0.060 0.000 1.051 86 I HN 0.285 nan 8.210 nan 0.000 0.409 87 E N 0.497 120.757 120.200 0.100 0.000 2.033 87 E HA -0.315 4.035 4.350 0.001 0.000 0.199 87 E C 2.055 178.723 176.600 0.113 0.000 1.011 87 E CA 2.173 58.627 56.400 0.090 0.000 0.815 87 E CB -0.284 29.479 29.700 0.105 0.000 0.755 87 E HN 0.462 nan 8.360 nan 0.000 0.451 88 W N 1.114 122.421 121.300 0.011 0.000 2.332 88 W HA -0.234 4.427 4.660 0.001 0.000 0.321 88 W C 2.018 178.540 176.519 0.004 0.000 1.219 88 W CA 1.999 59.350 57.345 0.010 0.000 1.277 88 W CB -0.725 28.743 29.460 0.013 0.000 1.161 88 W HN 0.105 nan 8.180 nan 0.000 0.476 89 L N 0.633 121.909 121.223 0.088 0.000 2.010 89 L HA -0.381 3.959 4.340 0.001 0.000 0.219 89 L C 2.253 178.993 176.870 -0.217 0.000 1.077 89 L CA 2.352 57.126 54.840 -0.109 0.000 0.773 89 L CB -1.377 40.717 42.059 0.059 0.000 0.892 89 L HN 0.184 nan 8.230 nan 0.000 0.436 90 N N -0.874 117.755 118.700 -0.119 0.000 2.104 90 N HA -0.235 4.505 4.740 0.001 0.000 0.190 90 N C 2.027 177.432 175.510 -0.175 0.000 1.024 90 N CA 1.341 54.319 53.050 -0.120 0.000 0.853 90 N CB -0.181 38.266 38.487 -0.067 0.000 1.008 90 N HN 0.316 nan 8.380 nan 0.000 0.424 91 S N 1.424 116.992 115.700 -0.220 0.000 2.365 91 S HA -0.122 4.348 4.470 0.001 0.000 0.225 91 S C 1.733 176.134 174.600 -0.331 0.000 1.039 91 S CA 1.063 59.112 58.200 -0.252 0.000 1.033 91 S CB -0.070 62.955 63.200 -0.291 0.000 0.887 91 S HN 0.192 nan 8.310 nan 0.000 0.447 92 R N 0.711 120.893 120.500 -0.530 0.000 2.323 92 R HA 0.203 4.544 4.340 0.001 0.000 0.198 92 R C 1.060 177.191 176.300 -0.281 0.000 0.988 92 R CA 0.776 56.584 56.100 -0.488 0.000 1.041 92 R CB -0.892 28.928 30.300 -0.800 0.000 0.926 92 R HN 0.626 nan 8.270 nan 0.000 0.476 93 S N -0.482 115.087 115.700 -0.219 0.000 2.691 93 S HA -0.183 4.288 4.470 0.001 0.000 0.262 93 S C 0.573 175.100 174.600 -0.122 0.000 1.284 93 S CA 0.696 58.811 58.200 -0.141 0.000 1.372 93 S CB -1.580 61.553 63.200 -0.110 0.000 1.693 93 S HN 0.373 nan 8.310 nan 0.000 0.647 94 I N 3.712 124.192 120.570 -0.149 0.000 2.741 94 I HA 0.075 4.246 4.170 0.001 0.000 0.288 94 I C -1.956 174.119 176.117 -0.069 0.000 1.192 94 I CA -1.311 59.930 61.300 -0.098 0.000 1.426 94 I CB 0.157 38.100 38.000 -0.095 0.000 1.367 94 I HN -0.025 nan 8.210 nan 0.000 0.563 95 P HA 0.016 nan 4.420 nan 0.000 0.266 95 P C -0.759 176.519 177.300 -0.035 0.000 1.195 95 P CA 0.076 63.138 63.100 -0.063 0.000 0.768 95 P CB 0.459 32.181 31.700 0.037 0.000 0.838 96 T N 0.249 114.713 114.554 -0.151 0.000 2.881 96 T HA 0.522 4.872 4.350 0.001 0.000 0.291 96 T C -1.137 173.491 174.700 -0.120 0.000 0.990 96 T CA -0.688 61.398 62.100 -0.024 0.000 0.976 96 T CB 0.299 69.164 68.868 -0.004 0.000 0.970 96 T HN 0.078 nan 8.240 nan 0.000 0.438 97 Y N 1.627 122.023 120.300 0.161 0.000 2.341 97 Y HA 0.722 5.272 4.550 0.001 0.000 0.337 97 Y C 0.419 176.494 175.900 0.292 0.000 1.014 97 Y CA -0.746 57.512 58.100 0.263 0.000 1.111 97 Y CB 1.832 40.504 38.460 0.355 0.000 1.194 97 Y HN 1.128 nan 8.280 nan 0.000 0.462 98 A N 1.528 124.507 122.820 0.265 0.000 2.515 98 A HA 0.600 4.920 4.320 0.001 0.000 0.298 98 A C -0.510 176.632 177.584 -0.736 0.000 1.059 98 A CA -0.883 51.144 52.037 -0.017 0.000 0.698 98 A CB 1.202 20.175 19.000 -0.044 0.000 1.289 98 A HN 0.672 nan 8.150 nan 0.000 0.404 99 S N 0.766 115.930 115.700 -0.893 0.000 2.537 99 S HA 0.035 4.505 4.470 0.001 0.000 0.286 99 S C 0.936 175.101 174.600 -0.724 0.000 1.299 99 S CA 0.759 58.201 58.200 -1.263 0.000 1.067 99 S CB 0.454 63.311 63.200 -0.572 0.000 0.864 99 S HN 0.790 nan 8.310 nan 0.000 0.494 100 E N 2.859 122.651 120.200 -0.680 0.000 2.236 100 E HA -0.220 4.131 4.350 0.001 0.000 0.205 100 E C 1.452 177.869 176.600 -0.306 0.000 1.028 100 E CA 1.923 58.090 56.400 -0.388 0.000 0.827 100 E CB -0.190 29.334 29.700 -0.294 0.000 0.735 100 E HN 0.848 nan 8.360 nan 0.000 0.470 101 L N -0.340 120.682 121.223 -0.336 0.000 2.007 101 L HA -0.146 4.195 4.340 0.001 0.000 0.205 101 L C 2.908 179.635 176.870 -0.239 0.000 1.073 101 L CA 1.581 56.256 54.840 -0.274 0.000 0.744 101 L CB -1.211 40.667 42.059 -0.301 0.000 0.898 101 L HN 0.314 nan 8.230 nan 0.000 0.435 102 T N -2.161 112.267 114.554 -0.209 0.000 2.755 102 T HA -0.254 4.096 4.350 0.001 0.000 0.266 102 T C 1.622 176.261 174.700 -0.102 0.000 1.041 102 T CA 2.048 64.093 62.100 -0.092 0.000 1.147 102 T CB -0.481 68.370 68.868 -0.029 0.000 0.847 102 T HN 0.245 nan 8.240 nan 0.000 0.478 103 N N 0.798 119.405 118.700 -0.155 0.000 2.251 103 N HA 0.008 4.748 4.740 0.001 0.000 0.181 103 N C 1.917 177.343 175.510 -0.140 0.000 1.019 103 N CA 1.067 54.041 53.050 -0.126 0.000 0.862 103 N CB -0.481 37.922 38.487 -0.139 0.000 0.992 103 N HN 0.553 nan 8.380 nan 0.000 0.429 104 E N 1.429 121.527 120.200 -0.170 0.000 2.118 104 E HA -0.132 4.218 4.350 0.001 0.000 0.195 104 E C 1.888 178.368 176.600 -0.200 0.000 0.992 104 E CA 0.748 57.051 56.400 -0.163 0.000 0.804 104 E CB -0.139 29.462 29.700 -0.165 0.000 0.741 104 E HN 0.326 nan 8.360 nan 0.000 0.458 105 L N 0.219 121.270 121.223 -0.286 0.000 2.072 105 L HA -0.141 4.200 4.340 0.001 0.000 0.205 105 L C 2.749 179.398 176.870 -0.368 0.000 1.079 105 L CA 0.633 55.179 54.840 -0.490 0.000 0.752 105 L CB -0.317 41.212 42.059 -0.883 0.000 0.906 105 L HN 0.139 nan 8.230 nan 0.000 0.436 106 L N -0.158 120.975 121.223 -0.151 0.000 1.988 106 L HA -0.240 4.100 4.340 0.001 0.000 0.207 106 L C 2.706 179.566 176.870 -0.017 0.000 1.071 106 L CA 1.453 56.307 54.840 0.024 0.000 0.744 106 L CB -0.590 41.502 42.059 0.055 0.000 0.893 106 L HN 0.249 nan 8.230 nan 0.000 0.433 107 K N 1.008 121.377 120.400 -0.052 0.000 2.015 107 K HA -0.299 4.021 4.320 0.001 0.000 0.216 107 K C 2.186 178.756 176.600 -0.050 0.000 1.052 107 K CA 2.091 58.350 56.287 -0.047 0.000 0.937 107 K CB -0.190 32.272 32.500 -0.062 0.000 0.719 107 K HN 0.030 nan 8.250 nan 0.000 0.446 108 K N 0.052 120.402 120.400 -0.084 0.000 2.362 108 K HA -0.180 4.141 4.320 0.001 0.000 0.202 108 K C 0.907 177.473 176.600 -0.055 0.000 1.045 108 K CA 1.757 57.995 56.287 -0.081 0.000 0.936 108 K CB -0.045 32.382 32.500 -0.122 0.000 0.747 108 K HN 0.256 nan 8.250 nan 0.000 0.467 109 D N -1.253 119.124 120.400 -0.038 0.000 2.340 109 D HA 0.089 4.729 4.640 0.001 0.000 0.217 109 D C 0.342 176.669 176.300 0.045 0.000 1.081 109 D CA 0.633 54.650 54.000 0.028 0.000 0.842 109 D CB 0.426 41.292 40.800 0.111 0.000 0.934 109 D HN 0.296 nan 8.370 nan 0.000 0.511 110 G N 1.407 110.219 108.800 0.019 0.000 2.249 110 G HA2 -0.273 3.688 3.960 0.001 0.000 0.273 110 G HA3 -0.273 3.688 3.960 0.001 0.000 0.273 110 G C 0.234 175.155 174.900 0.034 0.000 1.036 110 G CA 0.322 45.435 45.100 0.021 0.000 0.824 110 G HN 0.197 nan 8.290 nan 0.000 0.504 111 K N -0.597 119.829 120.400 0.044 0.000 2.185 111 K HA 0.631 4.952 4.320 0.001 0.000 0.240 111 K C 0.639 177.260 176.600 0.035 0.000 0.983 111 K CA -0.925 55.395 56.287 0.054 0.000 0.873 111 K CB 1.922 34.475 32.500 0.089 0.000 1.118 111 K HN 0.044 nan 8.250 nan 0.000 0.441 112 V N 2.672 122.608 119.914 0.036 0.000 2.637 112 V HA -0.002 4.119 4.120 0.001 0.000 0.296 112 V C 0.528 176.633 176.094 0.017 0.000 1.046 112 V CA -0.019 62.294 62.300 0.021 0.000 1.066 112 V CB 0.518 32.356 31.823 0.025 0.000 0.968 112 V HN 0.560 nan 8.190 nan 0.000 0.483 113 Q N 2.621 122.419 119.800 -0.004 0.000 2.214 113 Q HA 0.685 5.026 4.340 0.001 0.000 0.251 113 Q C -0.031 175.952 176.000 -0.028 0.000 0.936 113 Q CA -0.726 55.067 55.803 -0.017 0.000 0.894 113 Q CB 1.642 30.356 28.738 -0.039 0.000 1.252 113 Q HN 0.865 nan 8.270 nan 0.000 0.448 114 A N 0.879 123.680 122.820 -0.032 0.000 2.477 114 A HA 0.099 4.420 4.320 0.001 0.000 0.246 114 A C 1.204 178.734 177.584 -0.090 0.000 1.078 114 A CA 0.090 52.100 52.037 -0.046 0.000 0.770 114 A CB 0.066 19.053 19.000 -0.021 0.000 1.011 114 A HN 0.896 nan 8.150 nan 0.000 0.494 115 T N 0.154 114.638 114.554 -0.117 0.000 2.977 115 T HA -0.050 4.300 4.350 0.001 0.000 0.271 115 T C 0.516 175.110 174.700 -0.176 0.000 1.105 115 T CA 1.210 63.230 62.100 -0.134 0.000 1.116 115 T CB -0.373 68.415 68.868 -0.133 0.000 0.878 115 T HN 0.561 nan 8.240 nan 0.000 0.509 116 N N 1.482 120.027 118.700 -0.259 0.000 2.442 116 N HA 0.405 5.145 4.740 0.001 0.000 0.274 116 N C -1.398 174.051 175.510 -0.102 0.000 1.002 116 N CA -0.212 52.678 53.050 -0.267 0.000 0.910 116 N CB 2.167 40.219 38.487 -0.725 0.000 1.244 116 N HN 0.178 nan 8.380 nan 0.000 0.492 117 S N 1.742 117.398 115.700 -0.074 0.000 2.687 117 S HA 0.845 5.315 4.470 0.001 0.000 0.283 117 S C -1.002 173.550 174.600 -0.079 0.000 1.170 117 S CA -0.439 57.671 58.200 -0.150 0.000 1.008 117 S CB 0.418 63.520 63.200 -0.164 0.000 1.026 117 S HN 0.436 nan 8.310 nan 0.000 0.541 118 F N -0.236 119.571 119.950 -0.239 0.000 2.725 118 F HA 0.719 5.247 4.527 0.001 0.000 0.309 118 F C -0.682 174.957 175.800 -0.269 0.000 1.132 118 F CA -0.873 56.893 58.000 -0.390 0.000 0.957 118 F CB 0.592 38.980 39.000 -1.021 0.000 1.286 118 F HN 0.578 nan 8.300 nan 0.000 0.440 119 S N 0.488 116.238 115.700 0.084 0.000 2.794 119 S HA 1.027 5.497 4.470 0.001 0.000 0.299 119 S C -0.292 174.400 174.600 0.154 0.000 1.179 119 S CA -0.624 57.603 58.200 0.046 0.000 0.838 119 S CB 1.123 64.295 63.200 -0.046 0.000 1.206 119 S HN 2.795 nan 8.310 nan 0.000 0.523 120 G N -0.794 108.061 108.800 0.091 0.000 2.570 120 G HA2 0.041 4.002 3.960 0.001 0.000 0.686 120 G HA3 0.041 4.002 3.960 0.001 0.000 0.686 120 G C 0.178 175.157 174.900 0.132 0.000 1.257 120 G CA -0.284 44.890 45.100 0.124 0.000 0.846 120 G HN 1.449 nan 8.290 nan 0.000 0.627 121 V N 0.622 120.600 119.914 0.107 0.000 2.427 121 V HA 0.071 4.191 4.120 0.001 0.000 0.248 121 V C 1.267 177.368 176.094 0.012 0.000 1.051 121 V CA 2.669 64.981 62.300 0.020 0.000 1.048 121 V CB -0.658 31.145 31.823 -0.032 0.000 0.666 121 V HN 1.160 nan 8.190 nan 0.000 0.456 122 N N -0.839 117.941 118.700 0.133 0.000 2.296 122 N HA 0.392 5.132 4.740 0.001 0.000 0.294 122 N C -1.214 174.376 175.510 0.134 0.000 1.033 122 N CA -0.669 52.466 53.050 0.141 0.000 0.839 122 N CB 1.340 39.936 38.487 0.182 0.000 1.395 122 N HN 0.258 nan 8.380 nan 0.000 0.479 123 Y N 0.599 120.812 120.300 -0.144 0.000 2.421 123 Y HA 0.559 5.110 4.550 0.001 0.000 0.339 123 Y C -1.797 173.886 175.900 -0.361 0.000 0.996 123 Y CA -1.217 56.782 58.100 -0.168 0.000 1.046 123 Y CB 1.272 39.579 38.460 -0.254 0.000 1.226 123 Y HN 0.635 nan 8.280 nan 0.000 0.445 124 W N 8.121 128.876 121.300 -0.908 0.000 2.342 124 W HA 0.317 4.978 4.660 0.001 0.000 0.310 124 W C 0.528 176.369 176.519 -1.131 0.000 1.128 124 W CA -0.592 56.306 57.345 -0.746 0.000 1.322 124 W CB 1.367 30.579 29.460 -0.413 0.000 1.251 124 W HN 0.634 nan 8.180 nan 0.000 0.439 125 L N 4.258 125.077 121.223 -0.674 0.000 2.217 125 L HA 0.089 4.429 4.340 0.001 0.000 0.211 125 L C 0.319 176.976 176.870 -0.354 0.000 1.107 125 L CA 1.407 55.938 54.840 -0.516 0.000 0.783 125 L CB -0.009 41.834 42.059 -0.360 0.000 0.919 125 L HN 0.105 nan 8.230 nan 0.000 0.442 126 V N -0.022 119.751 119.914 -0.234 0.000 2.655 126 V HA 0.254 4.375 4.120 0.001 0.000 0.301 126 V C 0.583 176.675 176.094 -0.003 0.000 1.082 126 V CA -1.341 60.858 62.300 -0.169 0.000 0.899 126 V CB 1.597 33.218 31.823 -0.337 0.000 1.014 126 V HN 0.108 nan 8.190 nan 0.000 0.429 127 K N 2.760 123.101 120.400 -0.100 0.000 2.152 127 K HA -0.310 4.011 4.320 0.001 0.000 0.206 127 K C 0.727 177.018 176.600 -0.515 0.000 0.754 127 K CA 2.554 58.691 56.287 -0.249 0.000 1.053 127 K CB -0.620 31.758 32.500 -0.203 0.000 0.869 127 K HN 0.725 nan 8.250 nan 0.000 0.660 128 N N 0.187 118.682 118.700 -0.341 0.000 2.194 128 N HA 0.131 4.872 4.740 0.001 0.000 0.231 128 N C 0.839 176.340 175.510 -0.014 0.000 1.247 128 N CA 0.039 52.847 53.050 -0.403 0.000 0.884 128 N CB 1.064 39.357 38.487 -0.324 0.000 1.146 128 N HN 0.318 nan 8.380 nan 0.000 0.516 129 K N -0.022 120.411 120.400 0.055 0.000 2.325 129 K HA 0.318 4.638 4.320 0.001 0.000 0.203 129 K C -0.007 176.554 176.600 -0.065 0.000 1.128 129 K CA 0.521 56.789 56.287 -0.033 0.000 0.931 129 K CB 1.201 33.624 32.500 -0.129 0.000 1.125 129 K HN -0.095 nan 8.250 nan 0.000 0.487 130 I N 2.306 122.833 120.570 -0.071 0.000 2.503 130 I HA 0.124 4.295 4.170 0.001 0.000 0.277 130 I C -0.508 175.463 176.117 -0.243 0.000 1.078 130 I CA -0.274 60.913 61.300 -0.188 0.000 1.184 130 I CB 1.257 39.079 38.000 -0.297 0.000 1.353 130 I HN 0.068 nan 8.210 nan 0.000 0.490 131 E N 4.610 124.554 120.200 -0.427 0.000 2.313 131 E HA 0.485 4.835 4.350 0.001 0.000 0.272 131 E C -1.134 175.227 176.600 -0.398 0.000 1.038 131 E CA -0.504 55.345 56.400 -0.919 0.000 0.863 131 E CB 1.535 30.369 29.700 -1.443 0.000 1.060 131 E HN 0.230 nan 8.360 nan 0.000 0.402 132 V N 5.551 125.254 119.914 -0.352 0.000 2.350 132 V HA 0.269 4.389 4.120 0.001 0.000 0.285 132 V C -0.588 175.579 176.094 0.121 0.000 1.014 132 V CA -0.654 61.619 62.300 -0.046 0.000 0.831 132 V CB 0.591 32.378 31.823 -0.061 0.000 1.000 132 V HN 0.528 nan 8.190 nan 0.000 0.433 133 F N 5.389 125.384 119.950 0.075 0.000 2.422 133 F HA 0.598 5.125 4.527 0.001 0.000 0.333 133 F C -0.712 175.205 175.800 0.195 0.000 1.095 133 F CA -1.056 57.016 58.000 0.119 0.000 1.038 133 F CB 1.416 40.527 39.000 0.185 0.000 1.156 133 F HN 0.519 nan 8.300 nan 0.000 0.483 134 Y N 8.542 128.406 120.300 -0.728 0.000 2.575 134 Y HA 0.445 4.995 4.550 0.001 0.000 0.326 134 Y C -2.167 173.284 175.900 -0.748 0.000 0.979 134 Y CA -3.392 54.418 58.100 -0.484 0.000 1.286 134 Y CB 0.788 39.103 38.460 -0.242 0.000 1.093 134 Y HN 0.424 nan 8.280 nan 0.000 0.501 135 P HA 0.078 nan 4.420 nan 0.000 0.218 135 P C 0.173 177.112 177.300 -0.601 0.000 1.148 135 P CA 2.015 64.838 63.100 -0.462 0.000 0.822 135 P CB 0.280 31.893 31.700 -0.145 0.000 0.784 136 G N -2.610 105.486 108.800 -1.175 0.000 2.371 136 G HA2 -0.020 3.941 3.960 0.001 0.000 0.663 136 G HA3 -0.020 3.941 3.960 0.001 0.000 0.663 136 G C -3.234 171.371 174.900 -0.493 0.000 1.311 136 G CA -1.077 43.334 45.100 -1.149 0.000 0.985 136 G HN -0.228 nan 8.290 nan 0.000 0.566 137 P HA 0.320 nan 4.420 nan 0.000 0.264 137 P C 0.865 177.967 177.300 -0.330 0.000 1.173 137 P CA 1.637 64.668 63.100 -0.116 0.000 0.761 137 P CB 0.856 32.522 31.700 -0.056 0.000 0.794 138 G N 1.197 109.634 108.800 -0.605 0.000 3.554 138 G HA2 -0.033 3.928 3.960 0.001 0.000 0.168 138 G HA3 -0.033 3.928 3.960 0.001 0.000 0.168 138 G C 0.714 174.637 174.900 -1.629 0.000 1.271 138 G CA 0.145 44.296 45.100 -1.582 0.000 1.339 138 G HN 0.504 nan 8.290 nan 0.000 0.731 139 H N 0.849 118.832 119.070 -1.811 0.000 2.457 139 H HA 0.307 4.864 4.556 0.001 0.000 0.294 139 H C 0.396 175.534 175.328 -0.317 0.000 1.064 139 H CA 2.099 57.595 56.048 -0.920 0.000 1.330 139 H CB 0.047 29.511 29.762 -0.498 0.000 1.395 139 H HN 0.360 nan 8.280 nan 0.000 0.541 140 T N -1.099 113.165 114.554 -0.482 0.000 2.816 140 T HA 0.234 4.585 4.350 0.001 0.000 0.299 140 T C -2.256 172.355 174.700 -0.149 0.000 1.230 140 T CA -1.122 60.809 62.100 -0.281 0.000 1.007 140 T CB 2.215 70.953 68.868 -0.217 0.000 1.289 140 T HN -0.156 nan 8.240 nan 0.000 0.508 141 P HA 0.072 nan 4.420 nan 0.000 0.235 141 P C 0.694 178.037 177.300 0.072 0.000 1.177 141 P CA 0.510 63.602 63.100 -0.013 0.000 0.785 141 P CB 0.156 31.827 31.700 -0.048 0.000 0.885 142 D N -1.402 119.018 120.400 0.033 0.000 2.389 142 D HA -0.052 4.588 4.640 0.001 0.000 0.206 142 D C 0.169 176.542 176.300 0.122 0.000 1.055 142 D CA -0.216 53.772 54.000 -0.020 0.000 0.856 142 D CB -1.641 39.120 40.800 -0.066 0.000 0.957 142 D HN 0.240 nan 8.370 nan 0.000 0.509 143 N N 0.991 119.805 118.700 0.191 0.000 2.219 143 N HA 0.079 4.819 4.740 0.001 0.000 0.263 143 N C 0.054 175.771 175.510 0.345 0.000 1.269 143 N CA -0.182 53.000 53.050 0.220 0.000 0.831 143 N CB 0.813 39.351 38.487 0.085 0.000 1.059 143 N HN 0.080 nan 8.380 nan 0.000 0.475 144 V N -0.882 119.210 119.914 0.297 0.000 3.007 144 V HA 0.731 4.851 4.120 0.001 0.000 0.311 144 V C 0.099 176.337 176.094 0.241 0.000 1.120 144 V CA -1.137 61.345 62.300 0.304 0.000 0.980 144 V CB 1.244 33.270 31.823 0.339 0.000 1.033 144 V HN 0.628 nan 8.190 nan 0.000 0.429 145 V N 0.565 120.602 119.914 0.205 0.000 2.881 145 V HA 0.924 5.045 4.120 0.001 0.000 0.316 145 V C -0.327 175.892 176.094 0.208 0.000 1.070 145 V CA -0.751 61.649 62.300 0.166 0.000 0.976 145 V CB 1.744 33.590 31.823 0.039 0.000 1.038 145 V HN 0.909 nan 8.190 nan 0.000 0.446 146 V N 3.210 123.247 119.914 0.205 0.000 2.417 146 V HA 0.348 4.468 4.120 0.001 0.000 0.291 146 V C -0.484 175.658 176.094 0.079 0.000 1.024 146 V CA -0.379 61.998 62.300 0.128 0.000 0.861 146 V CB 1.539 33.435 31.823 0.121 0.000 0.985 146 V HN 1.049 nan 8.190 nan 0.000 0.436 147 W N 6.534 127.637 121.300 -0.329 0.000 2.361 147 W HA 0.542 5.202 4.660 0.001 0.000 0.309 147 W C -1.097 175.239 176.519 -0.304 0.000 1.122 147 W CA -0.948 56.085 57.345 -0.519 0.000 1.208 147 W CB 1.185 30.161 29.460 -0.807 0.000 1.246 147 W HN 0.445 nan 8.180 nan 0.000 0.490 148 L N 9.839 130.713 121.223 -0.582 0.000 2.426 148 L HA 0.182 4.522 4.340 0.001 0.000 0.255 148 L C -1.547 174.665 176.870 -1.097 0.000 1.080 148 L CA -1.789 52.675 54.840 -0.628 0.000 0.960 148 L CB 0.660 42.506 42.059 -0.355 0.000 1.326 148 L HN 0.269 nan 8.230 nan 0.000 0.441 149 P HA -0.285 nan 4.420 nan 0.000 0.214 149 P C 1.247 178.212 177.300 -0.558 0.000 1.164 149 P CA 1.763 64.232 63.100 -1.051 0.000 0.942 149 P CB 0.216 31.668 31.700 -0.413 0.000 0.791 150 E N -0.698 119.300 120.200 -0.337 0.000 2.086 150 E HA -0.253 4.097 4.350 0.001 0.000 0.205 150 E C 1.846 178.317 176.600 -0.214 0.000 1.027 150 E CA 1.138 57.412 56.400 -0.210 0.000 0.830 150 E CB -0.772 28.837 29.700 -0.152 0.000 0.751 150 E HN 0.185 nan 8.360 nan 0.000 0.456 151 R N 0.688 121.028 120.500 -0.266 0.000 2.299 151 R HA 0.108 4.448 4.340 0.001 0.000 0.197 151 R C 0.418 176.580 176.300 -0.229 0.000 0.971 151 R CA 0.245 56.220 56.100 -0.208 0.000 1.030 151 R CB -0.211 29.982 30.300 -0.179 0.000 0.932 151 R HN 0.241 nan 8.270 nan 0.000 0.477 152 K N 0.399 120.542 120.400 -0.428 0.000 3.117 152 K HA -0.155 4.165 4.320 0.001 0.000 0.269 152 K C -0.515 176.031 176.600 -0.088 0.000 1.098 152 K CA 0.532 56.625 56.287 -0.324 0.000 0.785 152 K CB -1.424 31.099 32.500 0.039 0.000 1.242 152 K HN 0.201 nan 8.250 nan 0.000 0.491 153 I N 0.779 121.186 120.570 -0.272 0.000 2.493 153 I HA 0.447 4.618 4.170 0.001 0.000 0.298 153 I C -0.446 175.734 176.117 0.106 0.000 0.998 153 I CA -1.328 59.961 61.300 -0.020 0.000 1.137 153 I CB 1.533 39.486 38.000 -0.079 0.000 1.310 153 I HN -0.018 nan 8.210 nan 0.000 0.445 154 L N 5.917 127.252 121.223 0.186 0.000 2.386 154 L HA 0.520 4.860 4.340 0.001 0.000 0.271 154 L C -1.438 175.496 176.870 0.106 0.000 0.993 154 L CA -0.304 54.634 54.840 0.163 0.000 0.819 154 L CB 1.798 43.881 42.059 0.040 0.000 1.294 154 L HN 0.384 nan 8.230 nan 0.000 0.414 155 F N 3.933 123.871 119.950 -0.021 0.000 2.371 155 F HA 0.597 5.125 4.527 0.001 0.000 0.363 155 F C 0.926 176.716 175.800 -0.016 0.000 1.122 155 F CA -0.286 57.696 58.000 -0.030 0.000 1.129 155 F CB 1.612 40.593 39.000 -0.031 0.000 1.173 155 F HN 0.569 nan 8.300 nan 0.000 0.489 156 G N 3.554 111.999 108.800 -0.591 0.000 2.986 156 G HA2 0.349 4.309 3.960 0.001 0.000 0.213 156 G HA3 0.349 4.309 3.960 0.001 0.000 0.213 156 G C 1.022 175.549 174.900 -0.622 0.000 1.156 156 G CA 0.332 45.181 45.100 -0.417 0.000 0.763 156 G HN 1.239 nan 8.290 nan 0.000 0.547 157 G N 0.211 108.076 108.800 -1.558 0.000 2.652 157 G HA2 -0.426 3.534 3.960 0.001 0.000 0.318 157 G HA3 -0.426 3.534 3.960 0.001 0.000 0.318 157 G C 1.218 175.798 174.900 -0.534 0.000 1.295 157 G CA 0.870 45.255 45.100 -1.192 0.000 0.999 157 G HN 0.703 nan 8.290 nan 0.000 0.548 158 C N -0.009 119.069 119.300 -0.371 0.000 2.573 158 C HA 0.375 4.835 4.460 0.001 0.000 0.273 158 C C 2.101 177.013 174.990 -0.131 0.000 1.346 158 C CA 0.825 59.646 59.018 -0.327 0.000 1.702 158 C CB -1.863 25.619 27.740 -0.429 0.000 1.751 158 C HN 0.497 nan 8.230 nan 0.000 0.583 159 F N 1.571 121.427 119.950 -0.158 0.000 2.179 159 F HA 0.306 4.834 4.527 0.001 0.000 0.292 159 F C 1.145 177.103 175.800 0.264 0.000 1.089 159 F CA 0.745 58.781 58.000 0.060 0.000 1.295 159 F CB -0.110 38.879 39.000 -0.019 0.000 1.041 159 F HN -0.056 nan 8.300 nan 0.000 0.487 160 I N 3.927 124.754 120.570 0.428 0.000 2.389 160 I HA 0.043 4.213 4.170 0.001 0.000 0.295 160 I C -0.318 175.826 176.117 0.044 0.000 1.117 160 I CA 0.306 61.749 61.300 0.238 0.000 1.317 160 I CB -0.383 37.629 38.000 0.021 0.000 1.431 160 I HN 0.103 nan 8.210 nan 0.000 0.521 161 K N 8.285 128.700 120.400 0.025 0.000 2.682 161 K HA 0.295 4.615 4.320 0.001 0.000 0.189 161 K C -1.938 174.562 176.600 -0.167 0.000 1.062 161 K CA -1.411 54.812 56.287 -0.105 0.000 0.997 161 K CB 1.289 33.741 32.500 -0.080 0.000 1.405 161 K HN 0.188 nan 8.250 nan 0.000 0.588 162 P HA -0.130 nan 4.420 nan 0.000 0.220 162 P C 0.230 177.626 177.300 0.159 0.000 1.144 162 P CA 1.272 64.284 63.100 -0.146 0.000 0.800 162 P CB 0.039 31.551 31.700 -0.313 0.000 0.772 163 Y N -2.574 117.707 120.300 -0.031 0.000 2.557 163 Y HA 0.540 5.090 4.550 0.001 0.000 0.247 163 Y C 0.931 176.811 175.900 -0.034 0.000 1.164 163 Y CA -0.780 57.304 58.100 -0.026 0.000 1.218 163 Y CB 1.086 39.540 38.460 -0.010 0.000 1.210 163 Y HN -0.163 nan 8.280 nan 0.000 0.529 164 G N 0.240 109.071 108.800 0.052 0.000 2.282 164 G HA2 0.040 4.000 3.960 0.001 0.000 0.274 164 G HA3 0.040 4.000 3.960 0.001 0.000 0.274 164 G C -0.164 174.695 174.900 -0.070 0.000 1.718 164 G CA -0.932 44.167 45.100 -0.002 0.000 0.927 164 G HN 0.137 nan 8.290 nan 0.000 0.733 165 L N 1.510 122.645 121.223 -0.147 0.000 2.263 165 L HA 0.134 4.474 4.340 0.001 0.000 0.216 165 L C 2.183 179.083 176.870 0.049 0.000 1.111 165 L CA 1.814 56.530 54.840 -0.208 0.000 0.773 165 L CB -0.932 40.955 42.059 -0.287 0.000 0.906 165 L HN 1.733 nan 8.230 nan 0.000 0.439 166 G N 0.730 109.564 108.800 0.057 0.000 2.512 166 G HA2 -0.339 3.622 3.960 0.001 0.000 0.240 166 G HA3 -0.339 3.622 3.960 0.001 0.000 0.240 166 G C -0.127 174.860 174.900 0.145 0.000 1.246 166 G CA 0.017 45.169 45.100 0.087 0.000 0.919 166 G HN 0.608 nan 8.290 nan 0.000 0.577 167 N N 0.735 119.532 118.700 0.162 0.000 2.452 167 N HA 0.414 5.155 4.740 0.001 0.000 0.266 167 N C 0.782 176.461 175.510 0.282 0.000 1.175 167 N CA -0.053 53.114 53.050 0.195 0.000 0.945 167 N CB 0.481 39.071 38.487 0.171 0.000 1.063 167 N HN 0.732 nan 8.380 nan 0.000 0.472 168 L N 2.212 123.569 121.223 0.223 0.000 2.851 168 L HA 0.369 4.710 4.340 0.001 0.000 0.237 168 L C 1.773 178.748 176.870 0.175 0.000 1.257 168 L CA -0.447 54.533 54.840 0.233 0.000 1.061 168 L CB -0.228 41.943 42.059 0.186 0.000 1.372 168 L HN 0.857 nan 8.230 nan 0.000 0.493 169 G N -0.274 108.628 108.800 0.170 0.000 2.394 169 G HA2 -0.149 3.811 3.960 0.001 0.000 0.214 169 G HA3 -0.149 3.811 3.960 0.001 0.000 0.214 169 G C 0.904 175.883 174.900 0.131 0.000 1.176 169 G CA 0.476 45.657 45.100 0.134 0.000 0.786 169 G HN 0.314 nan 8.290 nan 0.000 0.533 170 D N 0.697 121.183 120.400 0.143 0.000 2.501 170 D HA 0.406 5.046 4.640 0.001 0.000 0.226 170 D C 0.578 176.876 176.300 -0.003 0.000 1.198 170 D CA -0.032 54.038 54.000 0.116 0.000 0.830 170 D CB 0.886 41.848 40.800 0.270 0.000 1.014 170 D HN 0.264 nan 8.370 nan 0.000 0.496 171 A N 1.094 123.929 122.820 0.024 0.000 2.301 171 A HA 0.301 4.621 4.320 0.001 0.000 0.312 171 A C 0.255 177.853 177.584 0.024 0.000 1.182 171 A CA -0.575 51.451 52.037 -0.019 0.000 0.826 171 A CB 0.749 19.834 19.000 0.142 0.000 1.134 171 A HN -0.060 nan 8.150 nan 0.000 0.501 172 N N 3.329 122.008 118.700 -0.034 0.000 2.719 172 N HA 0.130 4.870 4.740 0.001 0.000 0.243 172 N C 0.759 176.325 175.510 0.095 0.000 1.104 172 N CA -0.178 52.881 53.050 0.015 0.000 0.981 172 N CB 0.207 38.681 38.487 -0.023 0.000 1.290 172 N HN 0.708 nan 8.380 nan 0.000 0.513 173 I N 2.019 122.679 120.570 0.149 0.000 2.208 173 I HA -0.307 3.863 4.170 0.001 0.000 0.245 173 I C 1.254 177.463 176.117 0.154 0.000 1.097 173 I CA 1.327 62.749 61.300 0.203 0.000 1.363 173 I CB 0.354 38.438 38.000 0.141 0.000 1.051 173 I HN 0.453 nan 8.210 nan 0.000 0.413 174 E N 0.787 121.045 120.200 0.097 0.000 2.118 174 E HA -0.183 4.168 4.350 0.001 0.000 0.195 174 E C 1.819 178.467 176.600 0.081 0.000 0.992 174 E CA 1.463 57.906 56.400 0.072 0.000 0.804 174 E CB -0.287 29.442 29.700 0.048 0.000 0.741 174 E HN 0.527 nan 8.360 nan 0.000 0.458 175 A N -0.400 122.471 122.820 0.084 0.000 2.348 175 A HA 0.030 4.350 4.320 0.001 0.000 0.224 175 A C 1.323 178.986 177.584 0.130 0.000 1.227 175 A CA -0.272 51.809 52.037 0.073 0.000 0.885 175 A CB -0.493 18.521 19.000 0.024 0.000 0.933 175 A HN 0.322 nan 8.150 nan 0.000 0.506 176 W N 2.012 123.281 121.300 -0.052 0.000 2.355 176 W HA -0.035 4.625 4.660 0.001 0.000 0.309 176 W C -1.512 174.991 176.519 -0.027 0.000 1.206 176 W CA 1.707 58.992 57.345 -0.101 0.000 1.284 176 W CB -1.518 27.848 29.460 -0.157 0.000 1.145 176 W HN 0.249 nan 8.180 nan 0.000 0.502 177 P HA -0.216 nan 4.420 nan 0.000 0.213 177 P C 1.787 179.183 177.300 0.161 0.000 1.170 177 P CA 2.585 65.769 63.100 0.140 0.000 0.898 177 P CB -0.213 31.526 31.700 0.066 0.000 0.787 178 K N -0.440 120.034 120.400 0.123 0.000 2.113 178 K HA -0.112 4.208 4.320 0.001 0.000 0.208 178 K C 2.205 178.874 176.600 0.116 0.000 1.047 178 K CA 1.631 57.971 56.287 0.089 0.000 0.928 178 K CB -0.802 31.730 32.500 0.055 0.000 0.716 178 K HN 0.135 nan 8.250 nan 0.000 0.446 179 S N 0.572 116.381 115.700 0.181 0.000 2.371 179 S HA -0.056 4.414 4.470 0.001 0.000 0.224 179 S C 2.096 176.941 174.600 0.408 0.000 1.029 179 S CA 0.970 59.309 58.200 0.231 0.000 0.978 179 S CB -0.077 63.273 63.200 0.249 0.000 0.833 179 S HN 0.428 nan 8.310 nan 0.000 0.466 180 A N 2.272 125.430 122.820 0.563 0.000 1.883 180 A HA -0.199 4.122 4.320 0.001 0.000 0.217 180 A C 2.020 179.731 177.584 0.212 0.000 1.186 180 A CA 1.994 54.343 52.037 0.520 0.000 0.624 180 A CB -0.610 18.616 19.000 0.377 0.000 0.822 180 A HN 0.506 nan 8.150 nan 0.000 0.444 181 K N -0.651 119.833 120.400 0.139 0.000 1.985 181 K HA -0.171 4.149 4.320 0.001 0.000 0.210 181 K C 1.972 178.586 176.600 0.023 0.000 1.047 181 K CA 1.739 58.060 56.287 0.057 0.000 0.932 181 K CB -0.461 32.065 32.500 0.043 0.000 0.716 181 K HN 0.268 nan 8.250 nan 0.000 0.439 182 L N 1.556 122.806 121.223 0.046 0.000 2.021 182 L HA -0.218 4.122 4.340 0.001 0.000 0.215 182 L C 2.386 179.243 176.870 -0.021 0.000 1.074 182 L CA 1.465 56.324 54.840 0.033 0.000 0.760 182 L CB -0.637 41.468 42.059 0.078 0.000 0.889 182 L HN 0.357 nan 8.230 nan 0.000 0.433 183 L N -0.249 120.978 121.223 0.006 0.000 2.017 183 L HA -0.238 4.103 4.340 0.001 0.000 0.208 183 L C 2.597 179.328 176.870 -0.233 0.000 1.073 183 L CA 2.137 56.897 54.840 -0.134 0.000 0.745 183 L CB -0.812 41.128 42.059 -0.198 0.000 0.894 183 L HN 0.364 nan 8.230 nan 0.000 0.432 184 K N -1.195 119.135 120.400 -0.117 0.000 2.152 184 K HA -0.165 4.156 4.320 0.001 0.000 0.206 184 K C 1.936 178.438 176.600 -0.164 0.000 1.048 184 K CA 1.657 57.877 56.287 -0.111 0.000 0.933 184 K CB -0.028 32.444 32.500 -0.046 0.000 0.721 184 K HN 0.421 nan 8.250 nan 0.000 0.447 185 S N 0.949 116.541 115.700 -0.180 0.000 2.335 185 S HA -0.121 4.350 4.470 0.001 0.000 0.217 185 S C 1.786 176.184 174.600 -0.337 0.000 1.032 185 S CA 1.377 59.459 58.200 -0.198 0.000 0.985 185 S CB -0.320 62.793 63.200 -0.146 0.000 0.896 185 S HN 0.261 nan 8.310 nan 0.000 0.445 186 K N 1.168 121.238 120.400 -0.550 0.000 2.044 186 K HA -0.082 4.238 4.320 0.001 0.000 0.210 186 K C 0.234 176.201 176.600 -1.055 0.000 1.049 186 K CA 1.483 57.193 56.287 -0.963 0.000 0.927 186 K CB -0.303 31.163 32.500 -1.723 0.000 0.713 186 K HN 0.547 nan 8.250 nan 0.000 0.443 187 Y N -1.182 118.742 120.300 -0.628 0.000 2.631 187 Y HA 0.307 4.858 4.550 0.001 0.000 0.361 187 Y C 1.219 176.860 175.900 -0.432 0.000 0.941 187 Y CA -0.631 57.039 58.100 -0.718 0.000 1.327 187 Y CB 0.945 38.842 38.460 -0.939 0.000 1.299 187 Y HN 0.122 nan 8.280 nan 0.000 0.578 188 G N 0.437 109.129 108.800 -0.181 0.000 2.623 188 G HA2 -0.144 3.816 3.960 0.001 0.000 0.214 188 G HA3 -0.144 3.816 3.960 0.001 0.000 0.214 188 G C 1.377 176.247 174.900 -0.050 0.000 1.138 188 G CA -0.061 44.978 45.100 -0.100 0.000 0.794 188 G HN 0.458 nan 8.290 nan 0.000 0.535 189 K N 0.620 120.995 120.400 -0.041 0.000 2.551 189 K HA 0.490 4.811 4.320 0.001 0.000 0.192 189 K C 0.925 177.593 176.600 0.114 0.000 1.027 189 K CA 0.165 56.477 56.287 0.041 0.000 1.059 189 K CB 0.194 32.742 32.500 0.080 0.000 0.831 189 K HN 0.121 nan 8.250 nan 0.000 0.508 190 A N 2.156 125.021 122.820 0.075 0.000 2.520 190 A HA 0.048 4.368 4.320 0.001 0.000 0.245 190 A C 0.649 178.305 177.584 0.120 0.000 1.072 190 A CA -0.258 51.879 52.037 0.167 0.000 0.761 190 A CB 0.388 19.430 19.000 0.070 0.000 1.004 190 A HN 0.306 nan 8.150 nan 0.000 0.499 191 K N 1.294 121.774 120.400 0.134 0.000 2.284 191 K HA 0.255 4.576 4.320 0.001 0.000 0.198 191 K C -0.330 176.297 176.600 0.045 0.000 1.048 191 K CA 0.741 57.067 56.287 0.065 0.000 0.987 191 K CB 0.065 32.590 32.500 0.041 0.000 0.800 191 K HN 0.669 nan 8.250 nan 0.000 0.486 192 L N 1.351 122.610 121.223 0.060 0.000 2.505 192 L HA 0.347 4.688 4.340 0.001 0.000 0.266 192 L C -1.146 175.749 176.870 0.042 0.000 0.954 192 L CA -0.866 53.993 54.840 0.032 0.000 0.852 192 L CB 2.621 44.683 42.059 0.005 0.000 1.282 192 L HN -0.298 nan 8.230 nan 0.000 0.403 193 V N 3.772 123.693 119.914 0.012 0.000 2.384 193 V HA 0.372 4.492 4.120 0.001 0.000 0.287 193 V C -0.094 175.977 176.094 -0.038 0.000 1.020 193 V CA -0.617 61.675 62.300 -0.013 0.000 0.850 193 V CB 2.159 33.963 31.823 -0.031 0.000 0.987 193 V HN 0.427 nan 8.190 nan 0.000 0.436 194 V N 7.983 127.870 119.914 -0.044 0.000 2.294 194 V HA 0.336 4.457 4.120 0.001 0.000 0.272 194 V C -2.302 173.661 176.094 -0.218 0.000 1.027 194 V CA -1.769 60.504 62.300 -0.046 0.000 0.823 194 V CB 1.148 33.048 31.823 0.128 0.000 1.030 194 V HN 0.704 nan 8.190 nan 0.000 0.457 195 P HA 0.207 nan 4.420 nan 0.000 0.276 195 P C 0.897 178.036 177.300 -0.269 0.000 1.261 195 P CA -0.150 62.797 63.100 -0.256 0.000 0.800 195 P CB 0.904 32.496 31.700 -0.181 0.000 1.066 196 S N -0.273 115.158 115.700 -0.448 0.000 2.470 196 S HA -0.063 4.408 4.470 0.001 0.000 0.225 196 S C 0.779 174.812 174.600 -0.946 0.000 1.006 196 S CA 0.967 58.775 58.200 -0.653 0.000 0.934 196 S CB -0.533 62.159 63.200 -0.846 0.000 0.778 196 S HN 0.438 nan 8.310 nan 0.000 0.517 197 H N -0.814 118.181 119.070 -0.126 0.000 3.771 197 H HA 0.403 4.959 4.556 0.001 0.000 0.260 197 H C 0.565 175.855 175.328 -0.064 0.000 1.158 197 H CA -0.073 55.855 56.048 -0.199 0.000 1.170 197 H CB 0.064 29.736 29.762 -0.150 0.000 1.539 197 H HN 0.195 nan 8.280 nan 0.000 0.634 198 S N 0.878 116.615 115.700 0.062 0.000 2.623 198 S HA 0.236 4.706 4.470 0.001 0.000 0.278 198 S C 0.664 175.381 174.600 0.194 0.000 1.148 198 S CA -0.785 57.461 58.200 0.076 0.000 1.028 198 S CB 1.575 64.659 63.200 -0.194 0.000 1.145 198 S HN 0.169 nan 8.310 nan 0.000 0.523 199 E N 0.256 120.532 120.200 0.127 0.000 2.292 199 E HA 0.386 4.737 4.350 0.001 0.000 0.258 199 E C -0.789 175.808 176.600 -0.005 0.000 1.115 199 E CA -0.634 55.802 56.400 0.059 0.000 0.929 199 E CB 0.597 30.342 29.700 0.076 0.000 1.161 199 E HN 0.203 nan 8.360 nan 0.000 0.453 200 V N 0.804 120.687 119.914 -0.052 0.000 2.583 200 V HA 0.419 4.539 4.120 0.001 0.000 0.287 200 V C 0.658 176.744 176.094 -0.013 0.000 1.051 200 V CA 0.225 62.497 62.300 -0.048 0.000 1.010 200 V CB 0.945 32.728 31.823 -0.066 0.000 0.988 200 V HN 0.815 nan 8.190 nan 0.000 0.478 201 G N 3.339 112.134 108.800 -0.008 0.000 3.166 201 G HA2 0.673 4.633 3.960 0.001 0.000 0.267 201 G HA3 0.673 4.633 3.960 0.001 0.000 0.267 201 G C -1.292 173.613 174.900 0.008 0.000 1.256 201 G CA -0.397 44.709 45.100 0.011 0.000 0.859 201 G HN 0.710 nan 8.290 nan 0.000 0.590 202 D N -1.611 118.798 120.400 0.015 0.000 2.588 202 D HA 0.519 5.159 4.640 0.001 0.000 0.268 202 D C 1.416 177.724 176.300 0.012 0.000 1.176 202 D CA 0.074 54.084 54.000 0.016 0.000 1.080 202 D CB 0.833 41.643 40.800 0.018 0.000 1.186 202 D HN 0.580 nan 8.370 nan 0.000 0.619 203 A N -0.380 122.448 122.820 0.014 0.000 2.255 203 A HA -0.170 4.151 4.320 0.001 0.000 0.218 203 A C 1.888 179.471 177.584 -0.002 0.000 1.175 203 A CA 2.177 54.215 52.037 0.001 0.000 0.682 203 A CB -1.330 17.669 19.000 -0.000 0.000 0.784 203 A HN 0.573 nan 8.150 nan 0.000 0.482 204 S N -0.018 115.686 115.700 0.008 0.000 2.402 204 S HA -0.076 4.395 4.470 0.001 0.000 0.229 204 S C 1.760 176.369 174.600 0.015 0.000 1.021 204 S CA 1.130 59.337 58.200 0.012 0.000 0.974 204 S CB -0.731 62.483 63.200 0.022 0.000 0.800 204 S HN 0.524 nan 8.310 nan 0.000 0.484 205 L N 0.927 122.156 121.223 0.011 0.000 2.081 205 L HA -0.140 4.200 4.340 0.001 0.000 0.212 205 L C 2.558 179.430 176.870 0.004 0.000 1.080 205 L CA 1.289 56.130 54.840 0.001 0.000 0.754 205 L CB -0.973 41.069 42.059 -0.028 0.000 0.893 205 L HN 0.338 nan 8.230 nan 0.000 0.433 206 L N 0.007 121.231 121.223 0.001 0.000 2.012 206 L HA -0.257 4.083 4.340 0.001 0.000 0.210 206 L C 2.744 179.624 176.870 0.017 0.000 1.073 206 L CA 1.653 56.497 54.840 0.008 0.000 0.748 206 L CB -0.618 41.428 42.059 -0.023 0.000 0.891 206 L HN 0.267 nan 8.230 nan 0.000 0.431 207 K N 0.785 121.188 120.400 0.006 0.000 2.001 207 K HA -0.160 4.161 4.320 0.001 0.000 0.208 207 K C 2.181 178.784 176.600 0.004 0.000 1.048 207 K CA 1.246 57.535 56.287 0.004 0.000 0.932 207 K CB -0.166 32.335 32.500 0.001 0.000 0.715 207 K HN 0.160 nan 8.250 nan 0.000 0.437 208 L N 0.740 121.970 121.223 0.011 0.000 1.990 208 L HA -0.248 4.092 4.340 0.001 0.000 0.213 208 L C 2.582 179.440 176.870 -0.020 0.000 1.072 208 L CA 1.985 56.833 54.840 0.013 0.000 0.755 208 L CB -1.126 40.962 42.059 0.049 0.000 0.889 208 L HN 0.336 nan 8.230 nan 0.000 0.432 209 T N 0.414 114.959 114.554 -0.016 0.000 2.624 209 T HA -0.252 4.098 4.350 0.001 0.000 0.268 209 T C 1.823 176.461 174.700 -0.104 0.000 1.041 209 T CA 1.983 64.057 62.100 -0.044 0.000 1.159 209 T CB -0.393 68.543 68.868 0.114 0.000 0.863 209 T HN 0.177 nan 8.240 nan 0.000 0.434 210 L N 1.323 122.535 121.223 -0.019 0.000 2.042 210 L HA -0.098 4.242 4.340 0.001 0.000 0.210 210 L C 2.250 179.075 176.870 -0.076 0.000 1.076 210 L CA 1.854 56.678 54.840 -0.028 0.000 0.749 210 L CB -0.837 41.232 42.059 0.016 0.000 0.893 210 L HN 0.318 nan 8.230 nan 0.000 0.432 211 E N -0.881 119.284 120.200 -0.059 0.000 2.023 211 E HA -0.308 4.042 4.350 0.001 0.000 0.196 211 E C 2.214 178.756 176.600 -0.096 0.000 1.003 211 E CA 1.814 58.179 56.400 -0.058 0.000 0.809 211 E CB -0.163 29.519 29.700 -0.031 0.000 0.755 211 E HN 0.597 nan 8.360 nan 0.000 0.449 212 Q N 0.103 119.823 119.800 -0.134 0.000 2.050 212 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 212 Q C 2.115 177.946 176.000 -0.283 0.000 0.980 212 Q CA 1.533 57.227 55.803 -0.182 0.000 0.840 212 Q CB -0.264 28.352 28.738 -0.203 0.000 0.898 212 Q HN 0.308 nan 8.270 nan 0.000 0.424 213 A N 0.156 122.719 122.820 -0.428 0.000 1.985 213 A HA -0.277 4.044 4.320 0.001 0.000 0.223 213 A C 2.218 179.651 177.584 -0.251 0.000 1.189 213 A CA 2.256 53.953 52.037 -0.566 0.000 0.658 213 A CB -1.259 17.430 19.000 -0.519 0.000 0.820 213 A HN 0.397 nan 8.150 nan 0.000 0.464 214 V N -2.183 117.641 119.914 -0.150 0.000 2.300 214 V HA 0.068 4.188 4.120 0.001 0.000 0.241 214 V C 1.370 177.425 176.094 -0.066 0.000 1.034 214 V CA 1.665 63.921 62.300 -0.074 0.000 1.021 214 V CB -0.759 31.037 31.823 -0.044 0.000 0.662 214 V HN 0.402 nan 8.190 nan 0.000 0.458 215 K N 1.290 121.647 120.400 -0.072 0.000 2.121 215 K HA 0.380 4.700 4.320 0.001 0.000 0.235 215 K C 0.581 177.140 176.600 -0.069 0.000 1.200 215 K CA 0.698 56.953 56.287 -0.053 0.000 1.115 215 K CB -0.186 32.288 32.500 -0.043 0.000 1.474 215 K HN 0.757 nan 8.250 nan 0.000 0.295 216 G N 2.197 110.962 108.800 -0.059 0.000 4.264 216 G HA2 -0.159 3.801 3.960 0.001 0.000 0.204 216 G HA3 -0.159 3.801 3.960 0.001 0.000 0.204 216 G C 0.413 175.302 174.900 -0.018 0.000 1.003 216 G CA -0.370 44.698 45.100 -0.054 0.000 0.998 216 G HN 0.399 nan 8.290 nan 0.000 0.361 217 L N 2.270 123.481 121.223 -0.021 0.000 2.551 217 L HA 0.280 4.620 4.340 0.001 0.000 0.230 217 L C 0.333 177.207 176.870 0.008 0.000 1.163 217 L CA 0.670 55.516 54.840 0.010 0.000 0.826 217 L CB -1.116 40.951 42.059 0.013 0.000 0.943 217 L HN 0.160 nan 8.230 nan 0.000 0.452 218 N N 1.597 120.295 118.700 -0.003 0.000 3.050 218 N HA 0.187 4.928 4.740 0.001 0.000 0.289 218 N C -0.300 175.213 175.510 0.006 0.000 1.209 218 N CA -0.001 53.048 53.050 -0.000 0.000 1.154 218 N CB -0.136 38.347 38.487 -0.006 0.000 1.444 218 N HN 0.220 nan 8.380 nan 0.000 0.529 219 E N 0.000 120.207 120.200 0.012 0.000 2.725 219 E HA 0.000 4.350 4.350 0.001 0.000 0.291 219 E CA 0.000 56.410 56.400 0.017 0.000 0.976 219 E CB 0.000 29.708 29.700 0.013 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440