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 2gdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XXENSLHFSF HKFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVX XXXXXQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 D N 1.162 121.561 120.400 -0.003 0.000 2.313 2 D HA 0.522 5.154 4.640 -0.013 0.000 0.247 2 D C -0.106 176.205 176.300 0.019 0.000 1.094 2 D CA 0.618 54.613 54.000 -0.008 0.000 0.925 2 D CB 1.215 41.979 40.800 -0.059 0.000 1.188 2 D HN 0.404 nan 8.370 nan 0.000 0.430 3 T N 2.398 116.970 114.554 0.030 0.000 2.733 3 T HA 0.381 4.723 4.350 -0.013 0.000 0.294 3 T C 0.166 174.894 174.700 0.046 0.000 0.956 3 T CA -0.545 61.587 62.100 0.053 0.000 0.987 3 T CB 0.406 69.308 68.868 0.056 0.000 0.920 3 T HN 0.111 nan 8.240 nan 0.000 0.470 4 I N 3.822 124.434 120.570 0.070 0.000 2.433 4 I HA 0.456 4.618 4.170 -0.013 0.000 0.292 4 I C -0.357 175.827 176.117 0.112 0.000 1.001 4 I CA -0.967 60.351 61.300 0.030 0.000 1.119 4 I CB 1.799 39.656 38.000 -0.238 0.000 1.289 4 I HN 0.296 nan 8.210 nan 0.000 0.438 5 V N 5.291 125.256 119.914 0.086 0.000 2.407 5 V HA 0.799 4.911 4.120 -0.013 0.000 0.291 5 V C 0.069 176.227 176.094 0.107 0.000 1.018 5 V CA -0.424 61.938 62.300 0.103 0.000 0.842 5 V CB 1.686 33.555 31.823 0.076 0.000 0.996 5 V HN 0.915 nan 8.190 nan 0.000 0.426 6 A N 4.546 127.452 122.820 0.143 0.000 2.454 6 A HA 0.938 5.250 4.320 -0.013 0.000 0.302 6 A C -1.266 176.434 177.584 0.193 0.000 1.079 6 A CA -0.625 51.502 52.037 0.150 0.000 0.731 6 A CB 2.224 21.280 19.000 0.094 0.000 1.299 6 A HN 0.599 nan 8.150 nan 0.000 0.413 7 V N 2.131 122.191 119.914 0.243 0.000 2.409 7 V HA 0.503 4.616 4.120 -0.013 0.000 0.291 7 V C -0.530 175.647 176.094 0.139 0.000 1.020 7 V CA -0.349 62.081 62.300 0.218 0.000 0.848 7 V CB 1.202 33.205 31.823 0.300 0.000 0.990 7 V HN 1.048 nan 8.190 nan 0.000 0.430 8 E N 5.243 125.479 120.200 0.059 0.000 2.277 8 E HA 0.820 5.162 4.350 -0.013 0.000 0.266 8 E C -1.523 174.973 176.600 -0.173 0.000 0.901 8 E CA -0.953 55.429 56.400 -0.029 0.000 0.782 8 E CB 2.290 31.997 29.700 0.012 0.000 1.228 8 E HN 0.380 nan 8.360 nan 0.000 0.424 9 L N 1.915 122.932 121.223 -0.343 0.000 2.325 9 L HA 0.475 4.808 4.340 -0.013 0.000 0.281 9 L C -0.937 175.706 176.870 -0.377 0.000 1.004 9 L CA -0.400 54.008 54.840 -0.718 0.000 0.823 9 L CB 1.585 42.824 42.059 -1.366 0.000 1.236 9 L HN 0.606 nan 8.230 nan 0.000 0.415 10 D N 0.747 121.029 120.400 -0.197 0.000 2.686 10 D HA 0.248 4.881 4.640 -0.013 0.000 0.249 10 D C 0.135 176.452 176.300 0.028 0.000 1.260 10 D CA -0.061 53.892 54.000 -0.077 0.000 0.910 10 D CB 2.079 42.696 40.800 -0.305 0.000 1.323 10 D HN 0.491 nan 8.370 nan 0.000 0.561 11 S N 2.327 118.069 115.700 0.070 0.000 2.539 11 S HA 0.144 4.606 4.470 -0.013 0.000 0.221 11 S C 0.503 175.029 174.600 -0.124 0.000 0.987 11 S CA -0.396 57.774 58.200 -0.049 0.000 0.929 11 S CB -0.261 62.836 63.200 -0.172 0.000 0.832 11 S HN 0.337 nan 8.310 nan 0.000 0.492 12 Y N 3.018 123.350 120.300 0.053 0.000 2.550 12 Y HA 0.324 4.866 4.550 -0.013 0.000 0.343 12 Y C -2.164 173.794 175.900 0.097 0.000 1.245 12 Y CA -1.618 56.522 58.100 0.066 0.000 1.462 12 Y CB -0.393 38.109 38.460 0.071 0.000 1.340 12 Y HN 0.131 nan 8.280 nan 0.000 0.604 13 P HA -0.014 nan 4.420 nan 0.000 0.267 13 P C -0.707 176.686 177.300 0.155 0.000 1.209 13 P CA -0.009 63.191 63.100 0.165 0.000 0.763 13 P CB 0.410 32.188 31.700 0.131 0.000 0.816 14 N N 2.168 120.933 118.700 0.109 0.000 2.609 14 N HA 0.087 4.820 4.740 -0.013 0.000 0.234 14 N C 0.626 176.141 175.510 0.007 0.000 1.001 14 N CA -0.102 52.981 53.050 0.055 0.000 0.926 14 N CB 0.420 38.920 38.487 0.022 0.000 1.130 14 N HN 0.269 nan 8.380 nan 0.000 0.510 15 T N -1.354 113.206 114.554 0.011 0.000 3.148 15 T HA 0.130 4.473 4.350 -0.013 0.000 0.253 15 T C 0.194 174.885 174.700 -0.017 0.000 1.134 15 T CA -0.028 62.072 62.100 0.001 0.000 1.051 15 T CB 0.016 68.890 68.868 0.010 0.000 0.959 15 T HN 0.146 nan 8.240 nan 0.000 0.525 16 D N 1.314 121.697 120.400 -0.028 0.000 2.302 16 D HA 0.276 4.908 4.640 -0.013 0.000 0.248 16 D C 1.404 177.677 176.300 -0.046 0.000 1.094 16 D CA -0.931 53.047 54.000 -0.037 0.000 0.897 16 D CB 1.090 41.862 40.800 -0.046 0.000 1.200 16 D HN -0.058 nan 8.370 nan 0.000 0.429 17 I N 1.551 122.097 120.570 -0.040 0.000 2.127 17 I HA -0.160 4.003 4.170 -0.013 0.000 0.241 17 I C 2.414 178.500 176.117 -0.052 0.000 1.075 17 I CA 1.207 62.483 61.300 -0.040 0.000 1.334 17 I CB -1.692 36.291 38.000 -0.029 0.000 1.040 17 I HN 0.505 nan 8.210 nan 0.000 0.405 18 G N 1.606 110.374 108.800 -0.054 0.000 2.529 18 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.219 18 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.219 18 G C 0.623 175.472 174.900 -0.085 0.000 1.177 18 G CA 0.762 45.826 45.100 -0.060 0.000 0.773 18 G HN 0.414 nan 8.290 nan 0.000 0.573 19 D N 1.250 121.587 120.400 -0.105 0.000 2.369 19 D HA 0.352 4.985 4.640 -0.013 0.000 0.241 19 D C -1.993 174.186 176.300 -0.202 0.000 1.271 19 D CA -0.972 52.932 54.000 -0.160 0.000 0.942 19 D CB 0.025 40.737 40.800 -0.146 0.000 1.129 19 D HN 0.133 nan 8.370 nan 0.000 0.476 20 P HA 0.268 nan 4.420 nan 0.000 0.284 20 P C -0.004 177.075 177.300 -0.369 0.000 1.287 20 P CA -0.466 62.376 63.100 -0.430 0.000 0.824 20 P CB 0.261 31.589 31.700 -0.620 0.000 1.180 21 N N -1.412 116.977 118.700 -0.519 0.000 2.187 21 N HA 0.219 4.951 4.740 -0.013 0.000 0.212 21 N C -0.138 175.317 175.510 -0.091 0.000 1.152 21 N CA -0.208 52.701 53.050 -0.234 0.000 0.872 21 N CB -0.291 38.127 38.487 -0.116 0.000 1.025 21 N HN 0.549 nan 8.380 nan 0.000 0.514 22 Y N -3.650 116.719 120.300 0.114 0.000 2.644 22 Y HA 0.777 5.319 4.550 -0.013 0.000 0.338 22 Y C -3.114 172.933 175.900 0.246 0.000 1.119 22 Y CA -4.076 54.098 58.100 0.123 0.000 1.060 22 Y CB 0.080 38.589 38.460 0.081 0.000 1.294 22 Y HN -0.228 nan 8.280 nan 0.000 0.472 23 P HA 0.091 nan 4.420 nan 0.000 0.264 23 P C -0.841 176.815 177.300 0.594 0.000 1.183 23 P CA 0.856 64.149 63.100 0.322 0.000 0.763 23 P CB 0.104 31.779 31.700 -0.043 0.000 0.807 24 H N 1.657 121.070 119.070 0.571 0.000 2.928 24 H HA 0.567 5.115 4.556 -0.013 0.000 0.371 24 H C -1.065 174.460 175.328 0.328 0.000 1.186 24 H CA -1.239 55.088 56.048 0.466 0.000 1.134 24 H CB 1.353 31.288 29.762 0.289 0.000 1.824 24 H HN 0.309 nan 8.280 nan 0.000 0.554 25 I N 1.097 121.841 120.570 0.291 0.000 2.377 25 I HA 0.644 4.807 4.170 -0.013 0.000 0.293 25 I C -0.461 175.758 176.117 0.169 0.000 0.987 25 I CA -0.205 61.130 61.300 0.058 0.000 1.185 25 I CB 1.170 39.138 38.000 -0.053 0.000 1.341 25 I HN 0.842 nan 8.210 nan 0.000 0.455 26 G N 7.034 115.916 108.800 0.137 0.000 2.660 26 G HA2 0.601 4.554 3.960 -0.013 0.000 0.294 26 G HA3 0.601 4.554 3.960 -0.013 0.000 0.294 26 G C -1.548 173.409 174.900 0.094 0.000 1.369 26 G CA -0.697 44.487 45.100 0.139 0.000 0.912 26 G HN 0.577 nan 8.290 nan 0.000 0.479 27 I N 1.242 121.845 120.570 0.055 0.000 2.339 27 I HA 0.270 4.433 4.170 -0.013 0.000 0.290 27 I C -1.018 175.082 176.117 -0.029 0.000 0.994 27 I CA -0.634 60.692 61.300 0.044 0.000 1.191 27 I CB 1.825 39.862 38.000 0.061 0.000 1.343 27 I HN 0.185 nan 8.210 nan 0.000 0.458 28 D N 7.588 128.014 120.400 0.043 0.000 2.303 28 D HA 0.435 5.068 4.640 -0.013 0.000 0.236 28 D C -0.416 175.922 176.300 0.063 0.000 1.068 28 D CA -0.121 53.907 54.000 0.046 0.000 0.830 28 D CB 2.027 42.938 40.800 0.186 0.000 1.109 28 D HN 0.154 nan 8.370 nan 0.000 0.496 29 I N 2.904 123.466 120.570 -0.014 0.000 2.405 29 I HA 0.148 4.310 4.170 -0.013 0.000 0.280 29 I C 1.012 177.153 176.117 0.040 0.000 1.027 29 I CA -0.330 60.994 61.300 0.040 0.000 1.161 29 I CB 0.967 38.992 38.000 0.042 0.000 1.300 29 I HN 0.486 nan 8.210 nan 0.000 0.463 30 K N 1.647 122.131 120.400 0.139 0.000 3.572 30 K HA -0.209 4.104 4.320 -0.013 0.000 0.306 30 K C 0.410 177.008 176.600 -0.003 0.000 1.286 30 K CA 1.470 57.849 56.287 0.153 0.000 1.010 30 K CB -0.611 31.932 32.500 0.073 0.000 1.268 30 K HN 0.698 nan 8.250 nan 0.000 0.438 31 S N -0.845 114.678 115.700 -0.295 0.000 2.588 31 S HA 0.467 4.929 4.470 -0.013 0.000 0.275 31 S C 0.437 174.378 174.600 -1.098 0.000 1.130 31 S CA -1.045 56.694 58.200 -0.768 0.000 0.855 31 S CB 1.812 64.786 63.200 -0.378 0.000 1.116 31 S HN 0.122 nan 8.310 nan 0.000 0.472 32 I N 1.401 121.231 120.570 -1.233 0.000 2.830 32 I HA 0.118 4.280 4.170 -0.013 0.000 0.263 32 I C 0.741 176.700 176.117 -0.263 0.000 1.230 32 I CA 0.658 61.579 61.300 -0.633 0.000 1.480 32 I CB -0.532 37.257 38.000 -0.352 0.000 1.095 32 I HN 0.631 nan 8.210 nan 0.000 0.455 33 R N 1.058 121.396 120.500 -0.270 0.000 2.248 33 R HA 0.147 4.480 4.340 -0.013 0.000 0.337 33 R C 0.324 176.533 176.300 -0.153 0.000 1.085 33 R CA -0.146 55.854 56.100 -0.166 0.000 0.934 33 R CB 0.415 30.623 30.300 -0.153 0.000 1.034 33 R HN 0.065 nan 8.270 nan 0.000 0.465 34 S N 3.791 119.427 115.700 -0.108 0.000 2.515 34 S HA -0.008 4.455 4.470 -0.013 0.000 0.285 34 S C 1.032 175.527 174.600 -0.174 0.000 1.265 34 S CA -0.329 57.806 58.200 -0.108 0.000 1.079 34 S CB 0.654 63.836 63.200 -0.031 0.000 0.877 34 S HN 0.429 nan 8.310 nan 0.000 0.493 35 K N 1.514 121.730 120.400 -0.306 0.000 2.362 35 K HA -0.037 4.275 4.320 -0.013 0.000 0.202 35 K C 0.767 177.158 176.600 -0.349 0.000 1.045 35 K CA 0.643 56.632 56.287 -0.497 0.000 0.936 35 K CB -0.209 31.517 32.500 -1.289 0.000 0.747 35 K HN 0.511 nan 8.250 nan 0.000 0.467 36 S N -0.407 115.169 115.700 -0.207 0.000 2.563 36 S HA 0.343 4.805 4.470 -0.013 0.000 0.279 36 S C -0.914 173.697 174.600 0.018 0.000 1.155 36 S CA -0.507 57.679 58.200 -0.024 0.000 0.928 36 S CB 1.256 64.508 63.200 0.087 0.000 1.107 36 S HN 0.290 nan 8.310 nan 0.000 0.462 37 T N 1.093 115.677 114.554 0.051 0.000 2.804 37 T HA 0.983 5.325 4.350 -0.013 0.000 0.290 37 T C -0.468 174.319 174.700 0.145 0.000 1.099 37 T CA -0.309 61.853 62.100 0.104 0.000 1.011 37 T CB 1.378 70.284 68.868 0.063 0.000 1.291 37 T HN 1.650 nan 8.240 nan 0.000 0.523 38 A N 0.608 123.559 122.820 0.218 0.000 2.612 38 A HA 0.795 5.107 4.320 -0.013 0.000 0.293 38 A C -0.604 177.195 177.584 0.358 0.000 1.075 38 A CA -1.037 51.146 52.037 0.243 0.000 0.680 38 A CB 1.469 20.577 19.000 0.181 0.000 1.279 38 A HN 1.053 nan 8.150 nan 0.000 0.411 39 R N 0.071 120.774 120.500 0.339 0.000 2.638 39 R HA 0.195 4.527 4.340 -0.013 0.000 0.268 39 R C -1.022 175.484 176.300 0.344 0.000 1.006 39 R CA 0.458 56.724 56.100 0.276 0.000 1.088 39 R CB 0.079 30.333 30.300 -0.078 0.000 0.950 39 R HN 0.874 nan 8.270 nan 0.000 0.419 40 W N 6.531 127.925 121.300 0.157 0.000 2.499 40 W HA 0.386 5.040 4.660 -0.011 0.000 0.320 40 W C -1.142 175.444 176.519 0.110 0.000 1.010 40 W CA -1.236 56.193 57.345 0.140 0.000 1.267 40 W CB 0.798 30.345 29.460 0.145 0.000 1.316 40 W HN 0.580 nan 8.180 nan 0.000 0.431 41 N N 7.138 125.897 118.700 0.099 0.000 2.671 41 N HA 0.002 4.735 4.740 -0.013 0.000 0.274 41 N C 0.117 175.414 175.510 -0.355 0.000 1.188 41 N CA 0.033 53.002 53.050 -0.134 0.000 1.065 41 N CB 0.453 38.919 38.487 -0.034 0.000 1.415 41 N HN 0.556 nan 8.380 nan 0.000 0.511 42 M N 2.138 121.222 119.600 -0.859 0.000 2.435 42 M HA -0.010 4.463 4.480 -0.013 0.000 0.338 42 M C -0.579 175.380 176.300 -0.568 0.000 1.628 42 M CA 0.298 54.913 55.300 -1.141 0.000 1.215 42 M CB -0.036 31.549 32.600 -1.692 0.000 1.905 42 M HN 0.196 nan 8.290 nan 0.000 0.457 43 Q N 4.247 123.715 119.800 -0.554 0.000 2.430 43 Q HA 0.269 4.601 4.340 -0.013 0.000 0.245 43 Q C -0.397 175.438 176.000 -0.274 0.000 1.021 43 Q CA -0.435 55.021 55.803 -0.579 0.000 0.867 43 Q CB 1.023 29.174 28.738 -0.978 0.000 1.210 43 Q HN 0.616 nan 8.270 nan 0.000 0.487 44 T N 0.823 115.278 114.554 -0.164 0.000 2.926 44 T HA 0.209 4.551 4.350 -0.013 0.000 0.307 44 T C 1.318 175.996 174.700 -0.037 0.000 1.059 44 T CA 0.685 62.756 62.100 -0.049 0.000 1.122 44 T CB 0.752 69.585 68.868 -0.058 0.000 0.972 44 T HN 0.949 nan 8.240 nan 0.000 0.545 45 G N 1.696 110.508 108.800 0.019 0.000 2.186 45 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.266 45 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.266 45 G C 0.066 174.971 174.900 0.009 0.000 0.982 45 G CA 0.239 45.350 45.100 0.018 0.000 0.670 45 G HN 0.575 nan 8.290 nan 0.000 0.533 46 K N -0.046 120.357 120.400 0.005 0.000 2.259 46 K HA 0.665 4.978 4.320 -0.013 0.000 0.249 46 K C 0.105 176.762 176.600 0.094 0.000 0.942 46 K CA -0.984 55.322 56.287 0.031 0.000 0.816 46 K CB 2.342 34.825 32.500 -0.030 0.000 1.155 46 K HN 0.072 nan 8.250 nan 0.000 0.428 47 V N 1.490 121.434 119.914 0.051 0.000 2.530 47 V HA 0.361 4.474 4.120 -0.013 0.000 0.282 47 V C 0.856 176.804 176.094 -0.244 0.000 1.048 47 V CA -0.296 61.947 62.300 -0.096 0.000 0.997 47 V CB 1.033 32.825 31.823 -0.051 0.000 0.987 47 V HN 0.855 nan 8.190 nan 0.000 0.477 48 G N 2.993 111.290 108.800 -0.839 0.000 2.454 48 G HA2 0.652 4.604 3.960 -0.013 0.000 0.329 48 G HA3 0.652 4.604 3.960 -0.013 0.000 0.329 48 G C -0.662 173.774 174.900 -0.774 0.000 1.177 48 G CA -0.446 43.922 45.100 -1.221 0.000 0.951 48 G HN 0.597 nan 8.290 nan 0.000 0.485 49 T N 0.327 114.564 114.554 -0.528 0.000 2.812 49 T HA 0.497 4.840 4.350 -0.013 0.000 0.282 49 T C -0.473 173.931 174.700 -0.492 0.000 0.990 49 T CA -0.314 61.530 62.100 -0.427 0.000 0.960 49 T CB 1.730 70.389 68.868 -0.349 0.000 0.948 49 T HN 0.346 nan 8.240 nan 0.000 0.438 50 V N 4.966 124.455 119.914 -0.709 0.000 2.384 50 V HA 0.415 4.527 4.120 -0.013 0.000 0.287 50 V C -0.422 175.299 176.094 -0.623 0.000 1.020 50 V CA -0.881 61.006 62.300 -0.689 0.000 0.850 50 V CB 0.995 32.263 31.823 -0.926 0.000 0.987 50 V HN 0.848 nan 8.190 nan 0.000 0.436 51 H N 5.206 124.184 119.070 -0.154 0.000 2.489 51 H HA 0.659 5.208 4.556 -0.013 0.000 0.343 51 H C -0.838 174.461 175.328 -0.048 0.000 1.086 51 H CA -0.454 55.542 56.048 -0.087 0.000 1.198 51 H CB 2.409 32.132 29.762 -0.066 0.000 1.490 51 H HN 0.468 nan 8.280 nan 0.000 0.504 52 I N 1.866 122.488 120.570 0.087 0.000 2.608 52 I HA 0.309 4.471 4.170 -0.013 0.000 0.295 52 I C -0.186 175.969 176.117 0.064 0.000 1.049 52 I CA -0.469 60.889 61.300 0.098 0.000 1.063 52 I CB 2.141 40.221 38.000 0.134 0.000 1.248 52 I HN 0.601 nan 8.210 nan 0.000 0.424 53 S N 4.075 119.786 115.700 0.018 0.000 2.550 53 S HA 0.739 5.201 4.470 -0.013 0.000 0.270 53 S C -1.432 173.039 174.600 -0.214 0.000 1.145 53 S CA -0.805 57.316 58.200 -0.132 0.000 0.852 53 S CB 1.927 65.057 63.200 -0.117 0.000 1.119 53 S HN 0.648 nan 8.310 nan 0.000 0.465 54 Y N 1.417 121.309 120.300 -0.681 0.000 2.571 54 Y HA 0.676 5.218 4.550 -0.014 0.000 0.341 54 Y C -1.586 174.061 175.900 -0.423 0.000 1.076 54 Y CA -0.590 57.154 58.100 -0.593 0.000 1.029 54 Y CB 1.884 39.813 38.460 -0.886 0.000 1.308 54 Y HN 0.974 nan 8.280 nan 0.000 0.461 55 N N 1.899 119.973 118.700 -1.045 0.000 2.369 55 N HA 0.118 4.851 4.740 -0.013 0.000 0.287 55 N C -0.426 174.439 175.510 -1.076 0.000 1.067 55 N CA 0.307 52.897 53.050 -0.766 0.000 0.888 55 N CB 2.245 40.484 38.487 -0.414 0.000 1.616 55 N HN 0.787 nan 8.380 nan 0.000 0.482 56 S N 1.607 116.921 115.700 -0.644 0.000 2.522 56 S HA -0.013 4.450 4.470 -0.013 0.000 0.227 56 S C 1.585 176.059 174.600 -0.210 0.000 0.986 56 S CA 0.497 58.465 58.200 -0.387 0.000 0.929 56 S CB -0.009 63.193 63.200 0.002 0.000 0.769 56 S HN 0.303 nan 8.310 nan 0.000 0.529 57 V N 1.910 121.713 119.914 -0.185 0.000 2.346 57 V HA 0.078 4.191 4.120 -0.013 0.000 0.244 57 V C 3.063 179.069 176.094 -0.147 0.000 1.037 57 V CA 1.547 63.777 62.300 -0.117 0.000 1.029 57 V CB -1.218 30.555 31.823 -0.085 0.000 0.663 57 V HN 0.637 nan 8.190 nan 0.000 0.454 58 A N -1.060 121.634 122.820 -0.210 0.000 2.066 58 A HA -0.095 4.217 4.320 -0.013 0.000 0.218 58 A C 1.403 178.884 177.584 -0.171 0.000 1.157 58 A CA 0.903 52.833 52.037 -0.178 0.000 0.670 58 A CB -0.384 18.502 19.000 -0.189 0.000 0.804 58 A HN 0.568 nan 8.150 nan 0.000 0.453 59 K N -1.537 118.715 120.400 -0.246 0.000 3.012 59 K HA -0.211 4.102 4.320 -0.013 0.000 0.259 59 K C 0.093 176.706 176.600 0.022 0.000 0.989 59 K CA 1.139 57.377 56.287 -0.082 0.000 0.728 59 K CB -1.291 31.190 32.500 -0.032 0.000 1.260 59 K HN 0.603 nan 8.250 nan 0.000 0.480 60 R N 1.057 121.537 120.500 -0.032 0.000 2.409 60 R HA 0.378 4.711 4.340 -0.013 0.000 0.313 60 R C -0.978 175.422 176.300 0.166 0.000 0.953 60 R CA -0.643 55.487 56.100 0.050 0.000 0.849 60 R CB 0.919 31.209 30.300 -0.017 0.000 1.171 60 R HN 0.129 nan 8.270 nan 0.000 0.458 61 L N 4.279 125.659 121.223 0.261 0.000 2.275 61 L HA 0.506 4.839 4.340 -0.013 0.000 0.288 61 L C -0.873 176.110 176.870 0.188 0.000 1.046 61 L CA -0.069 54.936 54.840 0.276 0.000 0.805 61 L CB 1.394 43.618 42.059 0.276 0.000 1.193 61 L HN 0.877 nan 8.230 nan 0.000 0.426 62 S N 3.420 119.202 115.700 0.137 0.000 2.618 62 S HA 0.952 5.414 4.470 -0.013 0.000 0.277 62 S C -0.910 173.756 174.600 0.110 0.000 1.138 62 S CA -0.709 57.560 58.200 0.114 0.000 0.844 62 S CB 2.271 65.516 63.200 0.075 0.000 1.127 62 S HN 0.809 nan 8.310 nan 0.000 0.474 63 A N 0.551 123.431 122.820 0.099 0.000 2.549 63 A HA 0.830 5.143 4.320 -0.013 0.000 0.297 63 A C -1.139 176.482 177.584 0.062 0.000 1.061 63 A CA -0.835 51.253 52.037 0.085 0.000 0.690 63 A CB 1.444 20.501 19.000 0.095 0.000 1.287 63 A HN 1.619 nan 8.150 nan 0.000 0.402 64 V N -0.101 119.840 119.914 0.045 0.000 2.789 64 V HA 0.812 4.925 4.120 -0.013 0.000 0.311 64 V C -0.487 175.590 176.094 -0.028 0.000 1.073 64 V CA -0.868 61.456 62.300 0.040 0.000 0.921 64 V CB 1.433 33.310 31.823 0.090 0.000 1.009 64 V HN 0.912 nan 8.190 nan 0.000 0.426 65 V N 1.548 121.451 119.914 -0.020 0.000 2.540 65 V HA 0.930 5.043 4.120 -0.013 0.000 0.302 65 V C 0.026 176.105 176.094 -0.026 0.000 1.035 65 V CA -0.228 62.029 62.300 -0.071 0.000 0.873 65 V CB 1.370 33.168 31.823 -0.042 0.000 0.992 65 V HN 1.212 nan 8.190 nan 0.000 0.428 66 S N 3.371 118.983 115.700 -0.148 0.000 2.607 66 S HA 0.852 5.315 4.470 -0.013 0.000 0.273 66 S C -1.740 172.652 174.600 -0.347 0.000 1.148 66 S CA -0.615 57.526 58.200 -0.099 0.000 0.833 66 S CB 2.052 65.251 63.200 -0.002 0.000 1.130 66 S HN 0.515 nan 8.310 nan 0.000 0.470 67 Y N 0.833 121.145 120.300 0.021 0.000 2.562 67 Y HA 0.587 5.130 4.550 -0.012 0.000 0.343 67 Y C 0.676 176.571 175.900 -0.009 0.000 1.025 67 Y CA -0.772 57.317 58.100 -0.019 0.000 1.082 67 Y CB 2.027 40.479 38.460 -0.014 0.000 1.264 67 Y HN 0.829 nan 8.280 nan 0.000 0.478 68 S N 0.087 115.866 115.700 0.132 0.000 2.572 68 S HA 0.329 4.792 4.470 -0.013 0.000 0.279 68 S C 1.276 175.919 174.600 0.072 0.000 1.341 68 S CA -0.031 58.215 58.200 0.076 0.000 1.043 68 S CB 0.545 63.775 63.200 0.050 0.000 0.887 68 S HN 1.311 nan 8.310 nan 0.000 0.516 69 G N 1.000 109.830 108.800 0.051 0.000 2.230 69 G HA2 -0.334 3.618 3.960 -0.013 0.000 0.270 69 G HA3 -0.334 3.618 3.960 -0.013 0.000 0.270 69 G C 0.284 175.212 174.900 0.048 0.000 0.987 69 G CA 0.835 45.959 45.100 0.040 0.000 0.664 69 G HN 1.404 nan 8.290 nan 0.000 0.539 70 S N -1.360 114.388 115.700 0.079 0.000 2.745 70 S HA 0.798 5.261 4.470 -0.013 0.000 0.292 70 S C 0.304 174.959 174.600 0.092 0.000 1.133 70 S CA 0.601 58.857 58.200 0.094 0.000 0.998 70 S CB 2.160 65.463 63.200 0.172 0.000 1.087 70 S HN 0.867 nan 8.310 nan 0.000 0.551 71 S N 0.221 115.976 115.700 0.090 0.000 2.713 71 S HA 0.723 5.186 4.470 -0.013 0.000 0.283 71 S C -0.167 174.503 174.600 0.117 0.000 1.161 71 S CA -0.394 57.856 58.200 0.083 0.000 0.999 71 S CB 0.758 63.993 63.200 0.058 0.000 1.039 71 S HN 1.136 nan 8.310 nan 0.000 0.548 72 S N 0.678 116.436 115.700 0.096 0.000 2.689 72 S HA 0.849 5.312 4.470 -0.013 0.000 0.306 72 S C -0.771 173.895 174.600 0.110 0.000 1.104 72 S CA -0.569 57.695 58.200 0.106 0.000 0.973 72 S CB 1.418 64.663 63.200 0.076 0.000 1.121 72 S HN 0.880 nan 8.310 nan 0.000 0.523 73 T N -0.732 113.896 114.554 0.123 0.000 2.893 73 T HA 0.751 5.094 4.350 -0.013 0.000 0.293 73 T C -0.324 174.435 174.700 0.099 0.000 1.027 73 T CA -0.602 61.571 62.100 0.122 0.000 0.988 73 T CB 1.185 70.157 68.868 0.173 0.000 1.043 73 T HN 1.089 nan 8.240 nan 0.000 0.461 74 T N -1.118 113.490 114.554 0.091 0.000 2.924 74 T HA 0.819 5.161 4.350 -0.013 0.000 0.291 74 T C -0.880 173.875 174.700 0.092 0.000 1.045 74 T CA -0.905 61.243 62.100 0.080 0.000 1.015 74 T CB 1.867 70.774 68.868 0.065 0.000 1.103 74 T HN 1.046 nan 8.240 nan 0.000 0.496 75 V N 0.913 120.883 119.914 0.093 0.000 2.932 75 V HA 0.781 4.894 4.120 -0.013 0.000 0.307 75 V C -1.302 174.862 176.094 0.117 0.000 1.147 75 V CA -0.357 62.008 62.300 0.109 0.000 0.951 75 V CB 2.385 34.278 31.823 0.117 0.000 1.031 75 V HN 1.295 nan 8.190 nan 0.000 0.426 76 S N 4.713 120.492 115.700 0.132 0.000 2.595 76 S HA 0.806 5.268 4.470 -0.013 0.000 0.281 76 S C -1.843 172.900 174.600 0.237 0.000 1.117 76 S CA -0.516 57.775 58.200 0.151 0.000 0.873 76 S CB 1.965 65.225 63.200 0.100 0.000 1.108 76 S HN 0.904 nan 8.310 nan 0.000 0.477 77 Y N 1.292 121.636 120.300 0.074 0.000 2.401 77 Y HA 0.323 4.865 4.550 -0.013 0.000 0.330 77 Y C -1.701 174.244 175.900 0.074 0.000 1.071 77 Y CA -0.989 57.152 58.100 0.067 0.000 1.049 77 Y CB 1.092 39.594 38.460 0.071 0.000 1.239 77 Y HN 0.591 nan 8.280 nan 0.000 0.437 78 D N 5.202 125.371 120.400 -0.385 0.000 2.343 78 D HA 0.407 5.040 4.640 -0.013 0.000 0.255 78 D C -0.818 175.196 176.300 -0.477 0.000 1.187 78 D CA 0.551 54.365 54.000 -0.311 0.000 0.875 78 D CB 1.803 42.465 40.800 -0.230 0.000 1.136 78 D HN 0.361 nan 8.370 nan 0.000 0.469 79 V N 2.015 121.839 119.914 -0.149 0.000 3.098 79 V HA 0.202 4.315 4.120 -0.013 0.000 0.294 79 V C -1.935 174.205 176.094 0.078 0.000 1.351 79 V CA -0.856 61.417 62.300 -0.045 0.000 0.999 79 V CB 2.735 34.633 31.823 0.124 0.000 1.104 79 V HN 0.420 nan 8.190 nan 0.000 0.438 80 D N 4.808 125.227 120.400 0.033 0.000 2.349 80 D HA 0.388 5.020 4.640 -0.013 0.000 0.232 80 D C 0.731 177.013 176.300 -0.031 0.000 1.071 80 D CA -0.249 53.770 54.000 0.031 0.000 0.832 80 D CB 1.725 42.496 40.800 -0.048 0.000 1.086 80 D HN 0.537 nan 8.370 nan 0.000 0.504 81 L N 3.399 124.587 121.223 -0.059 0.000 2.418 81 L HA -0.012 4.320 4.340 -0.013 0.000 0.218 81 L C 1.984 178.757 176.870 -0.162 0.000 1.125 81 L CA 0.237 54.980 54.840 -0.162 0.000 0.835 81 L CB -0.258 41.570 42.059 -0.385 0.000 0.953 81 L HN 0.499 nan 8.230 nan 0.000 0.454 82 N N -0.862 117.646 118.700 -0.321 0.000 2.571 82 N HA -0.129 4.604 4.740 -0.013 0.000 0.189 82 N C 0.697 176.050 175.510 -0.262 0.000 1.154 82 N CA 0.534 53.287 53.050 -0.496 0.000 0.907 82 N CB -0.080 37.472 38.487 -1.559 0.000 0.977 82 N HN 0.364 nan 8.380 nan 0.000 0.449 83 N N 0.057 118.664 118.700 -0.155 0.000 2.184 83 N HA 0.118 4.850 4.740 -0.013 0.000 0.206 83 N C 1.014 176.514 175.510 -0.018 0.000 1.151 83 N CA 0.067 53.079 53.050 -0.063 0.000 0.878 83 N CB 1.111 39.566 38.487 -0.053 0.000 1.014 83 N HN 0.090 nan 8.380 nan 0.000 0.512 84 V N 0.059 119.961 119.914 -0.020 0.000 3.013 84 V HA 0.291 4.404 4.120 -0.013 0.000 0.238 84 V C 0.705 176.815 176.094 0.027 0.000 1.161 84 V CA 0.507 62.816 62.300 0.014 0.000 1.170 84 V CB 0.721 32.556 31.823 0.021 0.000 0.917 84 V HN 0.002 nan 8.190 nan 0.000 0.478 85 L N 1.954 123.188 121.223 0.019 0.000 2.331 85 L HA 0.483 4.815 4.340 -0.013 0.000 0.275 85 L C -2.141 174.777 176.870 0.080 0.000 1.022 85 L CA -1.797 53.071 54.840 0.047 0.000 0.812 85 L CB 1.612 43.693 42.059 0.038 0.000 1.257 85 L HN 0.105 nan 8.230 nan 0.000 0.435 86 P HA 0.025 nan 4.420 nan 0.000 0.272 86 P C -0.018 177.401 177.300 0.199 0.000 1.254 86 P CA -0.187 63.006 63.100 0.155 0.000 0.795 86 P CB 0.774 32.568 31.700 0.157 0.000 1.022 87 E N -0.889 119.464 120.200 0.255 0.000 2.152 87 E HA -0.101 4.241 4.350 -0.013 0.000 0.192 87 E C -0.122 176.573 176.600 0.158 0.000 0.983 87 E CA 1.168 57.718 56.400 0.250 0.000 0.818 87 E CB 0.042 29.914 29.700 0.285 0.000 0.758 87 E HN 0.458 nan 8.360 nan 0.000 0.467 88 W N 0.657 122.081 121.300 0.206 0.000 2.587 88 W HA 0.337 4.989 4.660 -0.013 0.000 0.324 88 W C -0.318 176.258 176.519 0.096 0.000 1.040 88 W CA -0.726 56.712 57.345 0.155 0.000 1.222 88 W CB 1.423 30.918 29.460 0.058 0.000 1.381 88 W HN -0.273 nan 8.180 nan 0.000 0.483 89 V N 0.350 120.451 119.914 0.312 0.000 3.167 89 V HA 0.706 4.819 4.120 -0.013 0.000 0.310 89 V C -0.791 175.368 176.094 0.109 0.000 1.207 89 V CA -1.796 60.597 62.300 0.155 0.000 1.059 89 V CB 2.231 34.093 31.823 0.064 0.000 1.079 89 V HN 0.545 nan 8.190 nan 0.000 0.446 90 R N 0.480 120.982 120.500 0.003 0.000 2.599 90 R HA 0.776 5.109 4.340 -0.013 0.000 0.295 90 R C -0.862 175.308 176.300 -0.216 0.000 0.963 90 R CA -0.573 55.495 56.100 -0.053 0.000 0.883 90 R CB 2.247 32.512 30.300 -0.059 0.000 1.171 90 R HN 1.001 nan 8.270 nan 0.000 0.450 91 V N -0.588 119.183 119.914 -0.238 0.000 2.716 91 V HA 0.993 5.105 4.120 -0.013 0.000 0.304 91 V C 0.163 176.056 176.094 -0.334 0.000 1.053 91 V CA -0.227 61.818 62.300 -0.424 0.000 0.984 91 V CB 1.542 33.097 31.823 -0.445 0.000 1.021 91 V HN 0.896 nan 8.190 nan 0.000 0.467 92 G N 2.339 110.651 108.800 -0.815 0.000 2.600 92 G HA2 0.625 4.577 3.960 -0.013 0.000 0.293 92 G HA3 0.625 4.577 3.960 -0.013 0.000 0.293 92 G C -1.743 172.628 174.900 -0.880 0.000 1.408 92 G CA -1.077 43.590 45.100 -0.721 0.000 0.782 92 G HN 0.922 nan 8.290 nan 0.000 0.482 93 L N 0.588 121.387 121.223 -0.706 0.000 2.333 93 L HA 0.814 5.146 4.340 -0.013 0.000 0.269 93 L C 0.347 177.151 176.870 -0.111 0.000 1.010 93 L CA -0.908 53.629 54.840 -0.504 0.000 0.818 93 L CB 2.289 43.816 42.059 -0.886 0.000 1.306 93 L HN 0.755 nan 8.230 nan 0.000 0.430 94 S N 0.536 116.166 115.700 -0.116 0.000 2.569 94 S HA 0.971 5.434 4.470 -0.013 0.000 0.280 94 S C -0.906 173.589 174.600 -0.175 0.000 1.111 94 S CA -0.590 57.526 58.200 -0.141 0.000 0.887 94 S CB 2.369 65.421 63.200 -0.246 0.000 1.095 94 S HN 0.914 nan 8.310 nan 0.000 0.476 95 A N 1.077 123.816 122.820 -0.134 0.000 2.594 95 A HA 0.984 5.297 4.320 -0.013 0.000 0.291 95 A C -0.445 177.122 177.584 -0.028 0.000 1.105 95 A CA -0.573 51.414 52.037 -0.084 0.000 0.694 95 A CB 1.492 20.443 19.000 -0.082 0.000 1.291 95 A HN 1.856 nan 8.150 nan 0.000 0.410 96 T N -1.348 113.233 114.554 0.044 0.000 2.956 96 T HA 0.730 5.073 4.350 -0.013 0.000 0.312 96 T C -0.365 174.446 174.700 0.185 0.000 1.151 96 T CA -0.019 62.144 62.100 0.104 0.000 1.024 96 T CB 1.234 70.175 68.868 0.122 0.000 1.140 96 T HN 1.622 nan 8.240 nan 0.000 0.473 97 T N -0.208 114.450 114.554 0.173 0.000 2.925 97 T HA 0.758 5.100 4.350 -0.013 0.000 0.285 97 T C 1.138 176.005 174.700 0.279 0.000 1.021 97 T CA -0.202 62.011 62.100 0.189 0.000 1.042 97 T CB 1.542 70.491 68.868 0.135 0.000 1.037 97 T HN 0.912 nan 8.240 nan 0.000 0.481 98 G N 0.633 109.618 108.800 0.308 0.000 2.620 98 G HA2 0.381 4.334 3.960 -0.013 0.000 0.200 98 G HA3 0.381 4.334 3.960 -0.013 0.000 0.200 98 G C 0.203 175.286 174.900 0.305 0.000 1.710 98 G CA -0.398 44.962 45.100 0.432 0.000 0.919 98 G HN 0.680 nan 8.290 nan 0.000 0.455 99 L N -0.110 121.302 121.223 0.315 0.000 2.928 99 L HA 0.430 4.763 4.340 -0.013 0.000 0.318 99 L C -1.388 175.318 176.870 -0.274 0.000 1.305 99 L CA -0.372 54.460 54.840 -0.013 0.000 0.756 99 L CB 0.713 42.706 42.059 -0.111 0.000 1.155 99 L HN 0.263 nan 8.230 nan 0.000 0.561 100 Y N -0.766 119.551 120.300 0.029 0.000 2.602 100 Y HA 0.383 4.926 4.550 -0.012 0.000 0.342 100 Y C 0.224 176.138 175.900 0.023 0.000 1.029 100 Y CA -1.004 57.106 58.100 0.017 0.000 1.080 100 Y CB 1.736 40.196 38.460 -0.000 0.000 1.284 100 Y HN -0.088 nan 8.280 nan 0.000 0.485 101 K N 2.517 123.018 120.400 0.168 0.000 2.273 101 K HA 0.262 4.574 4.320 -0.013 0.000 0.287 101 K C -1.261 175.413 176.600 0.124 0.000 1.089 101 K CA -0.007 56.349 56.287 0.114 0.000 0.909 101 K CB 0.063 32.609 32.500 0.076 0.000 1.123 101 K HN 0.794 nan 8.250 nan 0.000 0.473 102 E N 1.543 121.810 120.200 0.112 0.000 2.380 102 E HA 0.189 4.531 4.350 -0.013 0.000 0.281 102 E C -1.302 175.352 176.600 0.091 0.000 0.999 102 E CA -1.101 55.357 56.400 0.096 0.000 0.800 102 E CB 1.148 30.898 29.700 0.084 0.000 1.228 102 E HN 0.453 nan 8.360 nan 0.000 0.436 103 T N -0.493 114.115 114.554 0.089 0.000 2.945 103 T HA 0.534 4.877 4.350 -0.013 0.000 0.286 103 T C -0.385 174.371 174.700 0.093 0.000 1.025 103 T CA -0.958 61.193 62.100 0.085 0.000 1.039 103 T CB 0.885 69.801 68.868 0.081 0.000 1.068 103 T HN 0.516 nan 8.240 nan 0.000 0.497 104 N N 0.937 119.675 118.700 0.063 0.000 2.844 104 N HA 0.311 5.044 4.740 -0.013 0.000 0.268 104 N C -0.915 174.617 175.510 0.035 0.000 1.574 104 N CA -0.470 52.620 53.050 0.066 0.000 0.838 104 N CB 1.328 39.825 38.487 0.017 0.000 1.177 104 N HN 0.798 nan 8.380 nan 0.000 0.495 105 T N 1.184 115.792 114.554 0.090 0.000 2.743 105 T HA 0.342 4.685 4.350 -0.013 0.000 0.293 105 T C -0.059 174.720 174.700 0.132 0.000 0.945 105 T CA -0.582 61.550 62.100 0.053 0.000 1.030 105 T CB 0.195 69.091 68.868 0.047 0.000 0.912 105 T HN 0.124 nan 8.240 nan 0.000 0.483 106 I N 6.784 127.394 120.570 0.067 0.000 2.325 106 I HA 0.203 4.366 4.170 -0.013 0.000 0.291 106 I C 0.639 176.956 176.117 0.334 0.000 1.019 106 I CA -0.527 60.886 61.300 0.189 0.000 1.302 106 I CB 1.215 39.234 38.000 0.033 0.000 1.401 106 I HN 0.675 nan 8.210 nan 0.000 0.485 107 L N 4.744 126.188 121.223 0.368 0.000 2.354 107 L HA 0.075 4.407 4.340 -0.013 0.000 0.212 107 L C 0.824 177.919 176.870 0.375 0.000 1.091 107 L CA 0.710 55.758 54.840 0.348 0.000 0.828 107 L CB -0.314 41.879 42.059 0.224 0.000 0.973 107 L HN 0.795 nan 8.230 nan 0.000 0.461 108 S N -2.779 113.175 115.700 0.423 0.000 2.543 108 S HA 0.533 4.995 4.470 -0.013 0.000 0.274 108 S C -1.985 172.940 174.600 0.543 0.000 1.149 108 S CA -0.770 57.591 58.200 0.268 0.000 0.866 108 S CB 1.522 64.720 63.200 -0.003 0.000 1.111 108 S HN 0.107 nan 8.310 nan 0.000 0.457 109 W N 2.868 124.337 121.300 0.282 0.000 3.405 109 W HA 0.675 5.328 4.660 -0.011 0.000 0.329 109 W C -1.212 175.429 176.519 0.202 0.000 1.142 109 W CA -0.212 57.372 57.345 0.398 0.000 1.235 109 W CB 1.566 31.427 29.460 0.668 0.000 1.341 109 W HN 1.241 nan 8.180 nan 0.000 0.481 110 S N 4.427 120.130 115.700 0.004 0.000 2.599 110 S HA 0.911 5.373 4.470 -0.013 0.000 0.294 110 S C -1.537 172.727 174.600 -0.560 0.000 1.094 110 S CA -0.652 57.292 58.200 -0.425 0.000 0.931 110 S CB 2.818 65.903 63.200 -0.192 0.000 1.093 110 S HN 0.728 nan 8.310 nan 0.000 0.488 111 F N 0.176 119.458 119.950 -1.113 0.000 2.650 111 F HA 0.627 5.146 4.527 -0.013 0.000 0.310 111 F C -1.459 173.992 175.800 -0.581 0.000 1.112 111 F CA 0.010 57.447 58.000 -0.939 0.000 0.986 111 F CB 1.885 39.944 39.000 -1.570 0.000 1.285 111 F HN 0.768 nan 8.300 nan 0.000 0.440 112 T N 3.482 117.378 114.554 -1.095 0.000 2.916 112 T HA 0.580 4.923 4.350 -0.013 0.000 0.298 112 T C -1.452 172.704 174.700 -0.907 0.000 1.031 112 T CA -0.780 60.898 62.100 -0.703 0.000 0.993 112 T CB 1.643 70.306 68.868 -0.341 0.000 1.045 112 T HN 0.617 nan 8.240 nan 0.000 0.454 113 S N 2.431 117.844 115.700 -0.477 0.000 2.538 113 S HA 0.704 5.167 4.470 -0.013 0.000 0.288 113 S C -1.406 173.178 174.600 -0.028 0.000 1.108 113 S CA -0.800 57.302 58.200 -0.164 0.000 0.971 113 S CB 0.741 64.011 63.200 0.117 0.000 1.041 113 S HN 0.584 nan 8.310 nan 0.000 0.483 114 K N 2.454 122.857 120.400 0.006 0.000 2.397 114 K HA 0.641 4.953 4.320 -0.013 0.000 0.253 114 K C -1.802 174.805 176.600 0.011 0.000 0.932 114 K CA -0.744 55.540 56.287 -0.005 0.000 0.795 114 K CB 1.976 34.452 32.500 -0.039 0.000 1.159 114 K HN 0.423 nan 8.250 nan 0.000 0.424 115 L N 3.059 124.264 121.223 -0.030 0.000 2.406 115 L HA 0.452 4.785 4.340 -0.013 0.000 0.270 115 L C -1.587 175.222 176.870 -0.102 0.000 0.982 115 L CA -0.332 54.458 54.840 -0.082 0.000 0.843 115 L CB 1.241 43.188 42.059 -0.186 0.000 1.225 115 L HN 0.448 nan 8.230 nan 0.000 0.412 116 K N 2.063 122.405 120.400 -0.097 0.000 2.270 116 K HA 0.815 5.127 4.320 -0.013 0.000 0.255 116 K C -0.264 176.263 176.600 -0.122 0.000 0.936 116 K CA -0.476 55.757 56.287 -0.090 0.000 0.809 116 K CB 1.902 34.367 32.500 -0.058 0.000 1.131 116 K HN 0.723 nan 8.250 nan 0.000 0.427 124 N N 0.400 119.097 118.700 -0.005 0.000 2.493 124 N HA 0.166 4.899 4.740 -0.013 0.000 0.279 124 N C -2.137 173.386 175.510 0.023 0.000 1.082 124 N CA 0.034 53.101 53.050 0.027 0.000 0.963 124 N CB 2.144 40.634 38.487 0.006 0.000 1.627 124 N HN -0.013 nan 8.380 nan 0.000 0.499 125 S N 3.632 119.362 115.700 0.050 0.000 2.541 125 S HA 0.672 5.135 4.470 -0.013 0.000 0.280 125 S C -1.482 173.172 174.600 0.089 0.000 1.112 125 S CA -0.608 57.618 58.200 0.044 0.000 0.925 125 S CB 1.147 64.354 63.200 0.012 0.000 1.067 125 S HN 0.486 nan 8.310 nan 0.000 0.479 126 L N 3.661 124.942 121.223 0.096 0.000 2.401 126 L HA 0.652 4.985 4.340 -0.013 0.000 0.266 126 L C -1.606 175.315 176.870 0.085 0.000 0.991 126 L CA -0.572 54.355 54.840 0.145 0.000 0.818 126 L CB 2.097 44.309 42.059 0.256 0.000 1.321 126 L HN 1.004 nan 8.230 nan 0.000 0.413 127 H N 3.793 122.829 119.070 -0.057 0.000 2.947 127 H HA 0.535 5.083 4.556 -0.013 0.000 0.354 127 H C -1.615 173.604 175.328 -0.181 0.000 1.085 127 H CA -0.533 55.393 56.048 -0.203 0.000 1.253 127 H CB 1.475 31.127 29.762 -0.184 0.000 1.757 127 H HN 0.373 nan 8.280 nan 0.000 0.523 128 F N 1.810 121.200 119.950 -0.933 0.000 2.577 128 F HA 0.795 5.314 4.527 -0.013 0.000 0.318 128 F C -0.919 174.100 175.800 -1.302 0.000 1.065 128 F CA -1.069 56.253 58.000 -1.130 0.000 0.929 128 F CB 1.961 40.205 39.000 -1.260 0.000 1.237 128 F HN 0.479 nan 8.300 nan 0.000 0.468 129 S N 1.889 117.063 115.700 -0.876 0.000 2.614 129 S HA 0.754 5.217 4.470 -0.013 0.000 0.275 129 S C -1.954 172.288 174.600 -0.596 0.000 1.161 129 S CA -0.460 57.349 58.200 -0.653 0.000 0.969 129 S CB 0.450 63.475 63.200 -0.291 0.000 1.059 129 S HN 0.515 nan 8.310 nan 0.000 0.482 130 F N 3.371 123.247 119.950 -0.124 0.000 2.493 130 F HA 0.463 4.983 4.527 -0.012 0.000 0.329 130 F C -0.048 175.470 175.800 -0.471 0.000 1.126 130 F CA -0.749 57.084 58.000 -0.277 0.000 0.937 130 F CB 1.401 40.112 39.000 -0.481 0.000 1.146 130 F HN 0.536 nan 8.300 nan 0.000 0.442 131 H N 2.686 121.733 119.070 -0.038 0.000 2.595 131 H HA 0.512 5.061 4.556 -0.013 0.000 0.313 131 H C -0.323 174.924 175.328 -0.136 0.000 1.023 131 H CA -1.007 55.011 56.048 -0.051 0.000 1.218 131 H CB 1.002 30.770 29.762 0.010 0.000 1.403 131 H HN 0.503 nan 8.280 nan 0.000 0.477 132 K N 0.844 121.175 120.400 -0.115 0.000 1.135 132 K HA -0.229 4.083 4.320 -0.013 0.000 0.764 132 K C -1.201 175.112 176.600 -0.478 0.000 1.864 132 K CA 0.807 57.037 56.287 -0.095 0.000 1.361 132 K CB -0.248 32.305 32.500 0.089 0.000 2.469 132 K HN 0.370 nan 8.250 nan 0.000 0.418 133 F N -0.358 119.628 119.950 0.060 0.000 2.599 133 F HA 0.288 4.807 4.527 -0.013 0.000 0.311 133 F C 0.374 176.169 175.800 -0.010 0.000 1.076 133 F CA -0.681 57.308 58.000 -0.018 0.000 0.937 133 F CB 1.960 40.915 39.000 -0.075 0.000 1.282 133 F HN 0.504 nan 8.300 nan 0.000 0.460 134 S N 0.918 116.697 115.700 0.133 0.000 2.592 134 S HA 0.122 4.584 4.470 -0.013 0.000 0.271 134 S C 0.763 175.415 174.600 0.087 0.000 1.326 134 S CA -0.755 57.497 58.200 0.087 0.000 1.024 134 S CB 1.204 64.434 63.200 0.049 0.000 0.921 134 S HN 0.646 nan 8.310 nan 0.000 0.527 135 Q N 1.108 120.951 119.800 0.073 0.000 2.248 135 Q HA -0.124 4.208 4.340 -0.013 0.000 0.208 135 Q C 0.305 176.336 176.000 0.053 0.000 0.984 135 Q CA 1.408 57.252 55.803 0.069 0.000 0.875 135 Q CB -0.440 28.334 28.738 0.059 0.000 0.910 135 Q HN 0.866 nan 8.270 nan 0.000 0.433 136 N N 0.559 119.280 118.700 0.035 0.000 2.804 136 N HA 0.160 4.892 4.740 -0.013 0.000 0.251 136 N C -2.668 172.842 175.510 0.001 0.000 1.250 136 N CA -1.452 51.608 53.050 0.016 0.000 0.820 136 N CB 1.264 39.755 38.487 0.008 0.000 1.156 136 N HN -0.156 nan 8.380 nan 0.000 0.512 137 P HA 0.165 nan 4.420 nan 0.000 0.256 137 P C -0.036 177.228 177.300 -0.062 0.000 1.689 137 P CA -0.170 62.910 63.100 -0.034 0.000 1.124 137 P CB 0.677 32.354 31.700 -0.039 0.000 1.766 138 K N 1.458 121.813 120.400 -0.074 0.000 2.283 138 K HA -0.105 4.208 4.320 -0.013 0.000 0.202 138 K C 0.912 177.385 176.600 -0.211 0.000 1.048 138 K CA 1.291 57.507 56.287 -0.120 0.000 0.948 138 K CB 0.029 32.454 32.500 -0.126 0.000 0.742 138 K HN 0.444 nan 8.250 nan 0.000 0.458 139 D N 0.006 120.295 120.400 -0.185 0.000 2.328 139 D HA 0.003 4.635 4.640 -0.013 0.000 0.221 139 D C 0.210 176.382 176.300 -0.213 0.000 1.072 139 D CA 0.076 53.919 54.000 -0.263 0.000 0.850 139 D CB 0.011 40.732 40.800 -0.132 0.000 0.922 139 D HN 0.034 nan 8.370 nan 0.000 0.516 140 L N 0.412 121.576 121.223 -0.099 0.000 2.334 140 L HA 0.473 4.805 4.340 -0.013 0.000 0.276 140 L C -0.112 176.766 176.870 0.014 0.000 1.014 140 L CA -1.103 53.716 54.840 -0.034 0.000 0.815 140 L CB 2.395 44.427 42.059 -0.046 0.000 1.268 140 L HN -0.199 nan 8.230 nan 0.000 0.428 141 I N 4.008 124.584 120.570 0.010 0.000 2.306 141 I HA 0.276 4.439 4.170 -0.013 0.000 0.288 141 I C -0.407 175.700 176.117 -0.016 0.000 1.036 141 I CA -0.226 61.071 61.300 -0.004 0.000 1.221 141 I CB 0.913 38.878 38.000 -0.059 0.000 1.385 141 I HN 0.315 nan 8.210 nan 0.000 0.472 142 L N 7.229 128.443 121.223 -0.016 0.000 2.292 142 L HA 0.423 4.755 4.340 -0.013 0.000 0.284 142 L C -0.152 176.708 176.870 -0.016 0.000 1.065 142 L CA -0.365 54.460 54.840 -0.024 0.000 0.806 142 L CB 0.844 42.892 42.059 -0.018 0.000 1.175 142 L HN 0.563 nan 8.230 nan 0.000 0.431 143 Q N 2.094 121.881 119.800 -0.021 0.000 2.365 143 Q HA 0.621 4.953 4.340 -0.013 0.000 0.269 143 Q C 0.371 176.360 176.000 -0.019 0.000 1.061 143 Q CA -0.273 55.518 55.803 -0.020 0.000 0.816 143 Q CB 2.617 31.341 28.738 -0.024 0.000 1.325 143 Q HN 0.831 nan 8.270 nan 0.000 0.446 144 G N 2.393 111.184 108.800 -0.015 0.000 2.527 144 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.268 144 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.268 144 G C -0.097 174.811 174.900 0.014 0.000 1.175 144 G CA 0.155 45.248 45.100 -0.011 0.000 0.962 144 G HN 0.728 nan 8.290 nan 0.000 0.560 145 D N 1.956 122.374 120.400 0.029 0.000 2.349 145 D HA 0.381 5.014 4.640 -0.013 0.000 0.224 145 D C 1.465 177.868 176.300 0.171 0.000 1.029 145 D CA 0.976 55.026 54.000 0.083 0.000 0.879 145 D CB -0.281 40.568 40.800 0.081 0.000 0.906 145 D HN 0.892 nan 8.370 nan 0.000 0.528 146 A N 1.114 123.985 122.820 0.085 0.000 2.492 146 A HA 0.391 4.703 4.320 -0.013 0.000 0.254 146 A C -0.154 177.514 177.584 0.140 0.000 1.091 146 A CA 0.022 52.081 52.037 0.035 0.000 0.768 146 A CB -0.526 18.437 19.000 -0.062 0.000 1.028 146 A HN 0.190 nan 8.150 nan 0.000 0.498 147 F N -0.058 119.843 119.950 -0.080 0.000 2.668 147 F HA 0.696 5.216 4.527 -0.012 0.000 0.309 147 F C -0.128 175.625 175.800 -0.078 0.000 1.117 147 F CA -0.593 57.367 58.000 -0.066 0.000 0.951 147 F CB 1.004 39.981 39.000 -0.038 0.000 1.323 147 F HN 0.505 nan 8.300 nan 0.000 0.451 148 T N 0.052 114.577 114.554 -0.048 0.000 2.806 148 T HA 0.512 4.854 4.350 -0.013 0.000 0.290 148 T C -0.546 174.188 174.700 0.057 0.000 0.966 148 T CA -0.549 61.481 62.100 -0.116 0.000 1.060 148 T CB 1.074 69.932 68.868 -0.016 0.000 0.927 148 T HN 0.830 nan 8.240 nan 0.000 0.485 149 D N 1.760 122.140 120.400 -0.033 0.000 2.451 149 D HA 0.206 4.838 4.640 -0.013 0.000 0.259 149 D C 1.543 177.923 176.300 0.135 0.000 1.201 149 D CA -0.435 53.657 54.000 0.153 0.000 1.028 149 D CB 0.471 41.334 40.800 0.105 0.000 1.095 149 D HN 0.469 nan 8.370 nan 0.000 0.539 150 S N -0.813 114.971 115.700 0.140 0.000 2.419 150 S HA -0.196 4.267 4.470 -0.013 0.000 0.235 150 S C 0.869 175.522 174.600 0.088 0.000 1.019 150 S CA 0.996 59.258 58.200 0.103 0.000 0.982 150 S CB -0.383 62.871 63.200 0.089 0.000 0.789 150 S HN 0.511 nan 8.310 nan 0.000 0.490 151 D N 1.217 121.671 120.400 0.089 0.000 2.340 151 D HA 0.251 4.883 4.640 -0.013 0.000 0.220 151 D C 1.517 177.877 176.300 0.100 0.000 1.039 151 D CA 0.780 54.831 54.000 0.086 0.000 0.866 151 D CB -0.101 40.747 40.800 0.081 0.000 0.913 151 D HN 0.604 nan 8.370 nan 0.000 0.523 152 G N 0.924 109.791 108.800 0.112 0.000 2.159 152 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.256 152 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.256 152 G C 0.277 175.317 174.900 0.233 0.000 0.977 152 G CA -0.302 44.889 45.100 0.152 0.000 0.652 152 G HN 0.216 nan 8.290 nan 0.000 0.531 153 N N 0.018 118.817 118.700 0.165 0.000 2.529 153 N HA 0.459 5.191 4.740 -0.013 0.000 0.278 153 N C -0.023 175.477 175.510 -0.017 0.000 1.146 153 N CA -0.395 52.753 53.050 0.162 0.000 0.980 153 N CB 1.604 40.147 38.487 0.093 0.000 1.124 153 N HN 0.345 nan 8.380 nan 0.000 0.458 154 L N 2.558 123.696 121.223 -0.141 0.000 2.268 154 L HA 0.232 4.565 4.340 -0.013 0.000 0.289 154 L C -0.213 176.419 176.870 -0.397 0.000 1.064 154 L CA -0.160 54.383 54.840 -0.494 0.000 0.824 154 L CB 0.199 41.605 42.059 -1.089 0.000 1.202 154 L HN 0.278 nan 8.230 nan 0.000 0.433 155 E N 6.139 126.009 120.200 -0.550 0.000 2.052 155 E HA 0.116 4.459 4.350 -0.013 0.000 0.283 155 E C 0.817 177.175 176.600 -0.403 0.000 1.071 155 E CA -0.024 56.064 56.400 -0.519 0.000 0.851 155 E CB 1.330 30.499 29.700 -0.884 0.000 1.066 155 E HN 0.773 nan 8.360 nan 0.000 0.396 156 L N 1.551 122.634 121.223 -0.233 0.000 2.156 156 L HA -0.070 4.262 4.340 -0.013 0.000 0.208 156 L C 1.276 178.104 176.870 -0.069 0.000 1.095 156 L CA 1.029 55.769 54.840 -0.167 0.000 0.770 156 L CB -0.115 41.843 42.059 -0.169 0.000 0.914 156 L HN 0.413 nan 8.230 nan 0.000 0.439 157 T N -3.575 110.963 114.554 -0.026 0.000 2.926 157 T HA 0.351 4.693 4.350 -0.013 0.000 0.289 157 T C -0.307 174.471 174.700 0.131 0.000 1.054 157 T CA -1.005 61.125 62.100 0.050 0.000 1.015 157 T CB 1.803 70.700 68.868 0.047 0.000 1.167 157 T HN -0.149 nan 8.240 nan 0.000 0.526 158 K N 0.990 121.478 120.400 0.147 0.000 2.451 158 K HA 0.408 4.720 4.320 -0.013 0.000 0.280 158 K C -0.149 176.552 176.600 0.169 0.000 1.020 158 K CA -0.282 56.113 56.287 0.180 0.000 1.008 158 K CB 0.325 32.883 32.500 0.097 0.000 0.917 158 K HN 0.394 nan 8.250 nan 0.000 0.478 167 G N -0.140 108.693 108.800 0.054 0.000 2.531 167 G HA2 0.353 4.305 3.960 -0.013 0.000 0.253 167 G HA3 0.353 4.305 3.960 -0.013 0.000 0.253 167 G C -0.260 174.685 174.900 0.075 0.000 1.439 167 G CA 0.066 45.217 45.100 0.084 0.000 1.056 167 G HN 0.904 nan 8.290 nan 0.000 0.555 168 N N -1.355 117.404 118.700 0.098 0.000 2.741 168 N HA -0.208 4.524 4.740 -0.013 0.000 0.251 168 N C 0.146 175.688 175.510 0.053 0.000 1.112 168 N CA 0.407 53.503 53.050 0.076 0.000 0.750 168 N CB -1.183 37.335 38.487 0.052 0.000 1.119 168 N HN 0.591 nan 8.380 nan 0.000 0.561 169 S N -0.594 115.144 115.700 0.062 0.000 2.580 169 S HA 0.576 5.038 4.470 -0.013 0.000 0.274 169 S C 0.250 174.871 174.600 0.036 0.000 1.329 169 S CA -0.697 57.531 58.200 0.047 0.000 1.036 169 S CB 2.456 65.692 63.200 0.060 0.000 0.919 169 S HN 0.097 nan 8.310 nan 0.000 0.515 170 V N 1.537 121.458 119.914 0.011 0.000 2.588 170 V HA 0.858 4.971 4.120 -0.013 0.000 0.304 170 V C 0.421 176.501 176.094 -0.023 0.000 1.042 170 V CA -0.299 61.990 62.300 -0.017 0.000 0.877 170 V CB 1.781 33.579 31.823 -0.041 0.000 0.996 170 V HN 1.222 nan 8.190 nan 0.000 0.425 171 G N 4.076 112.851 108.800 -0.042 0.000 2.746 171 G HA2 0.768 4.720 3.960 -0.013 0.000 0.297 171 G HA3 0.768 4.720 3.960 -0.013 0.000 0.297 171 G C -1.429 173.423 174.900 -0.079 0.000 1.426 171 G CA -0.806 44.266 45.100 -0.046 0.000 0.989 171 G HN 0.574 nan 8.290 nan 0.000 0.520 172 R N -0.248 120.212 120.500 -0.067 0.000 2.808 172 R HA 0.830 5.162 4.340 -0.013 0.000 0.272 172 R C -1.109 175.152 176.300 -0.064 0.000 0.995 172 R CA -1.042 55.026 56.100 -0.052 0.000 0.917 172 R CB 2.684 32.989 30.300 0.008 0.000 1.217 172 R HN 0.806 nan 8.270 nan 0.000 0.471 173 A N 2.537 125.302 122.820 -0.090 0.000 2.414 173 A HA 0.532 4.845 4.320 -0.013 0.000 0.286 173 A C -0.958 176.595 177.584 -0.052 0.000 1.073 173 A CA -0.683 51.299 52.037 -0.092 0.000 0.727 173 A CB 0.926 19.822 19.000 -0.174 0.000 1.215 173 A HN 0.518 nan 8.150 nan 0.000 0.430 174 L N 1.890 123.126 121.223 0.022 0.000 2.334 174 L HA 0.548 4.881 4.340 -0.013 0.000 0.275 174 L C -0.150 176.836 176.870 0.194 0.000 1.036 174 L CA -0.742 54.135 54.840 0.062 0.000 0.807 174 L CB 1.401 43.443 42.059 -0.030 0.000 1.231 174 L HN 0.758 nan 8.230 nan 0.000 0.438 175 F N 0.654 120.667 119.950 0.106 0.000 2.471 175 F HA 0.035 4.554 4.527 -0.014 0.000 0.353 175 F C 0.834 176.617 175.800 -0.029 0.000 1.113 175 F CA 0.017 57.959 58.000 -0.097 0.000 1.262 175 F CB 0.579 39.312 39.000 -0.446 0.000 1.146 175 F HN 0.350 nan 8.300 nan 0.000 0.578 176 Y N 4.260 123.923 120.300 -1.061 0.000 2.220 176 Y HA 0.217 4.759 4.550 -0.014 0.000 0.291 176 Y C 0.961 176.603 175.900 -0.431 0.000 1.129 176 Y CA 1.036 58.748 58.100 -0.647 0.000 1.161 176 Y CB -0.490 37.593 38.460 -0.627 0.000 0.997 176 Y HN 0.541 nan 8.280 nan 0.000 0.522 177 A N 1.463 124.122 122.820 -0.269 0.000 2.354 177 A HA 0.424 4.737 4.320 -0.013 0.000 0.269 177 A C -2.475 175.225 177.584 0.193 0.000 1.109 177 A CA -1.518 50.580 52.037 0.102 0.000 0.800 177 A CB -0.385 18.799 19.000 0.307 0.000 1.045 177 A HN 0.197 nan 8.150 nan 0.000 0.489 178 P HA 0.253 nan 4.420 nan 0.000 0.269 178 P C -0.805 176.782 177.300 0.479 0.000 1.209 178 P CA -0.058 63.208 63.100 0.276 0.000 0.776 178 P CB 0.644 32.469 31.700 0.208 0.000 0.876 179 V N 2.789 122.962 119.914 0.431 0.000 2.398 179 V HA 0.185 4.298 4.120 -0.013 0.000 0.286 179 V C 0.215 176.441 176.094 0.220 0.000 1.026 179 V CA -0.448 62.065 62.300 0.355 0.000 0.868 179 V CB 0.792 32.778 31.823 0.271 0.000 0.982 179 V HN 0.576 nan 8.190 nan 0.000 0.443 180 H N 5.173 124.102 119.070 -0.236 0.000 2.911 180 H HA 0.335 4.883 4.556 -0.015 0.000 0.273 180 H C 0.940 176.101 175.328 -0.279 0.000 1.157 180 H CA -0.451 55.116 56.048 -0.802 0.000 1.402 180 H CB 0.913 29.952 29.762 -1.205 0.000 1.463 180 H HN 0.812 nan 8.280 nan 0.000 0.475 181 I N 1.892 122.422 120.570 -0.066 0.000 3.854 181 I HA 0.269 4.431 4.170 -0.013 0.000 0.312 181 I C 0.092 176.326 176.117 0.195 0.000 1.273 181 I CA -0.181 61.181 61.300 0.102 0.000 1.298 181 I CB 0.717 38.842 38.000 0.210 0.000 1.071 181 I HN 0.380 nan 8.210 nan 0.000 0.428 182 W N 2.726 123.899 121.300 -0.212 0.000 3.074 182 W HA 0.496 5.162 4.660 0.010 0.000 0.332 182 W C -1.854 174.513 176.519 -0.254 0.000 1.253 182 W CA -0.579 56.664 57.345 -0.170 0.000 1.180 182 W CB 2.076 31.522 29.460 -0.023 0.000 1.445 182 W HN 0.171 nan 8.180 nan 0.000 0.573 183 E N 0.867 120.439 120.200 -1.046 0.000 2.429 183 E HA 0.233 4.575 4.350 -0.013 0.000 0.280 183 E C -0.442 175.708 176.600 -0.750 0.000 1.068 183 E CA -0.613 55.405 56.400 -0.636 0.000 0.837 183 E CB 1.989 31.427 29.700 -0.436 0.000 1.357 183 E HN 0.379 nan 8.360 nan 0.000 0.455 184 K N 0.419 120.651 120.400 -0.280 0.000 1.991 184 K HA -0.099 4.214 4.320 -0.013 0.000 0.212 184 K C 1.790 178.247 176.600 -0.238 0.000 1.049 184 K CA 2.248 58.446 56.287 -0.149 0.000 0.932 184 K CB -0.320 32.163 32.500 -0.028 0.000 0.717 184 K HN 0.484 nan 8.250 nan 0.000 0.441 185 S N 1.207 116.771 115.700 -0.227 0.000 2.571 185 S HA -0.031 4.431 4.470 -0.013 0.000 0.245 185 S C 0.806 175.226 174.600 -0.300 0.000 0.976 185 S CA 0.367 58.446 58.200 -0.202 0.000 0.954 185 S CB -0.492 62.620 63.200 -0.148 0.000 0.756 185 S HN 0.373 nan 8.310 nan 0.000 0.535 186 A N 1.046 123.523 122.820 -0.572 0.000 2.488 186 A HA 0.454 4.767 4.320 -0.013 0.000 0.249 186 A C 1.159 178.504 177.584 -0.398 0.000 1.083 186 A CA -0.430 51.183 52.037 -0.707 0.000 0.768 186 A CB 0.326 18.402 19.000 -1.540 0.000 1.017 186 A HN 0.144 nan 8.150 nan 0.000 0.496 187 V N 2.507 122.308 119.914 -0.189 0.000 2.521 187 V HA 0.045 4.157 4.120 -0.013 0.000 0.239 187 V C 0.365 176.507 176.094 0.079 0.000 1.053 187 V CA 1.561 63.846 62.300 -0.026 0.000 1.073 187 V CB 0.194 31.996 31.823 -0.035 0.000 0.746 187 V HN 0.761 nan 8.190 nan 0.000 0.476 188 V N -0.884 119.060 119.914 0.050 0.000 2.623 188 V HA 0.913 5.026 4.120 -0.013 0.000 0.304 188 V C -0.572 175.598 176.094 0.127 0.000 1.054 188 V CA -0.817 61.546 62.300 0.105 0.000 0.882 188 V CB 1.174 33.006 31.823 0.014 0.000 1.002 188 V HN 0.190 nan 8.190 nan 0.000 0.424 189 A N 3.258 126.232 122.820 0.258 0.000 2.342 189 A HA 0.995 5.308 4.320 -0.013 0.000 0.323 189 A C 0.027 177.704 177.584 0.155 0.000 1.125 189 A CA -0.160 52.027 52.037 0.249 0.000 0.785 189 A CB 1.617 20.908 19.000 0.485 0.000 1.221 189 A HN 1.624 nan 8.150 nan 0.000 0.463 190 S N 0.803 116.573 115.700 0.116 0.000 2.569 190 S HA 0.913 5.376 4.470 -0.013 0.000 0.280 190 S C -0.698 173.982 174.600 0.133 0.000 1.111 190 S CA -0.641 57.575 58.200 0.026 0.000 0.887 190 S CB 1.341 64.487 63.200 -0.090 0.000 1.095 190 S HN 1.652 nan 8.310 nan 0.000 0.476 191 F N -1.111 118.879 119.950 0.066 0.000 2.643 191 F HA 0.871 5.389 4.527 -0.015 0.000 0.314 191 F C -1.405 174.330 175.800 -0.108 0.000 1.096 191 F CA -0.857 57.088 58.000 -0.091 0.000 0.953 191 F CB 1.335 40.340 39.000 0.008 0.000 1.345 191 F HN 0.546 nan 8.300 nan 0.000 0.468 192 D N 0.852 121.233 120.400 -0.032 0.000 2.756 192 D HA 0.638 5.271 4.640 -0.013 0.000 0.226 192 D C -1.506 174.752 176.300 -0.069 0.000 1.186 192 D CA -0.453 53.516 54.000 -0.052 0.000 0.845 192 D CB 2.465 43.185 40.800 -0.133 0.000 1.610 192 D HN 0.991 nan 8.370 nan 0.000 0.465 193 A N 0.977 123.790 122.820 -0.011 0.000 2.515 193 A HA 0.762 5.075 4.320 -0.013 0.000 0.298 193 A C -0.902 176.699 177.584 0.029 0.000 1.059 193 A CA -0.496 51.511 52.037 -0.049 0.000 0.698 193 A CB 2.128 20.915 19.000 -0.355 0.000 1.289 193 A HN 0.335 nan 8.150 nan 0.000 0.404 194 T N 1.588 116.224 114.554 0.136 0.000 2.893 194 T HA 0.744 5.087 4.350 -0.013 0.000 0.293 194 T C -1.000 173.926 174.700 0.376 0.000 1.027 194 T CA -0.178 62.003 62.100 0.135 0.000 0.988 194 T CB 0.941 69.891 68.868 0.136 0.000 1.043 194 T HN 1.129 nan 8.240 nan 0.000 0.461 195 F N -0.460 119.563 119.950 0.122 0.000 2.626 195 F HA 0.844 5.363 4.527 -0.013 0.000 0.311 195 F C -0.391 175.492 175.800 0.139 0.000 1.088 195 F CA -1.093 57.030 58.000 0.205 0.000 0.949 195 F CB 1.204 40.322 39.000 0.197 0.000 1.322 195 F HN 0.573 nan 8.300 nan 0.000 0.461 196 T N 0.384 115.149 114.554 0.351 0.000 2.912 196 T HA 0.846 5.188 4.350 -0.013 0.000 0.288 196 T C -1.103 173.861 174.700 0.441 0.000 1.030 196 T CA -0.619 61.602 62.100 0.202 0.000 1.020 196 T CB 1.903 70.822 68.868 0.085 0.000 1.056 196 T HN 1.147 nan 8.240 nan 0.000 0.480 197 F N 0.607 120.661 119.950 0.172 0.000 2.631 197 F HA 0.842 5.362 4.527 -0.013 0.000 0.308 197 F C -2.196 173.706 175.800 0.170 0.000 1.097 197 F CA -1.785 56.341 58.000 0.211 0.000 0.952 197 F CB 1.536 40.712 39.000 0.294 0.000 1.307 197 F HN 0.683 nan 8.300 nan 0.000 0.450 198 L N 4.206 125.598 121.223 0.281 0.000 2.404 198 L HA 0.590 4.923 4.340 -0.013 0.000 0.272 198 L C -1.402 175.641 176.870 0.288 0.000 0.980 198 L CA -0.665 54.288 54.840 0.187 0.000 0.836 198 L CB 1.508 43.635 42.059 0.113 0.000 1.238 198 L HN 0.630 nan 8.230 nan 0.000 0.408 199 I N 4.541 125.314 120.570 0.339 0.000 2.322 199 I HA 0.261 4.424 4.170 -0.013 0.000 0.292 199 I C 0.181 176.386 176.117 0.146 0.000 1.060 199 I CA -0.335 61.114 61.300 0.250 0.000 1.309 199 I CB 0.494 38.660 38.000 0.277 0.000 1.415 199 I HN 0.602 nan 8.210 nan 0.000 0.492 200 K N 4.215 124.681 120.400 0.111 0.000 2.227 200 K HA 0.517 4.830 4.320 -0.013 0.000 0.280 200 K C -0.349 176.292 176.600 0.067 0.000 1.041 200 K CA -0.185 56.148 56.287 0.077 0.000 0.905 200 K CB 1.476 34.019 32.500 0.071 0.000 1.068 200 K HN 0.574 nan 8.250 nan 0.000 0.470 201 S N 2.565 118.294 115.700 0.049 0.000 2.548 201 S HA 0.265 4.727 4.470 -0.013 0.000 0.278 201 S C -2.164 172.458 174.600 0.035 0.000 1.150 201 S CA -1.083 57.146 58.200 0.049 0.000 0.907 201 S CB 1.212 64.437 63.200 0.041 0.000 1.108 201 S HN 0.459 nan 8.310 nan 0.000 0.459 202 P HA 0.016 nan 4.420 nan 0.000 0.221 202 P C -0.236 177.085 177.300 0.035 0.000 1.150 202 P CA 0.804 63.925 63.100 0.036 0.000 0.800 202 P CB -0.235 31.490 31.700 0.042 0.000 0.787 203 D N 0.068 120.502 120.400 0.056 0.000 2.358 203 D HA 0.062 4.695 4.640 -0.013 0.000 0.244 203 D C 1.140 177.433 176.300 -0.010 0.000 1.163 203 D CA -0.306 53.724 54.000 0.051 0.000 0.945 203 D CB 1.552 42.430 40.800 0.129 0.000 1.152 203 D HN 0.008 nan 8.370 nan 0.000 0.451 204 R N -0.353 120.127 120.500 -0.034 0.000 2.123 204 R HA 0.020 4.353 4.340 -0.013 0.000 0.209 204 R C 0.355 176.578 176.300 -0.129 0.000 1.078 204 R CA 0.394 56.449 56.100 -0.075 0.000 1.028 204 R CB 0.525 30.786 30.300 -0.064 0.000 0.939 204 R HN 0.432 nan 8.270 nan 0.000 0.463 205 E N 1.770 121.888 120.200 -0.136 0.000 3.588 205 E HA 0.231 4.574 4.350 -0.013 0.000 0.213 205 E C -2.421 173.987 176.600 -0.319 0.000 1.168 205 E CA -1.807 54.470 56.400 -0.205 0.000 1.254 205 E CB 1.466 31.075 29.700 -0.153 0.000 1.302 205 E HN 0.292 nan 8.360 nan 0.000 0.429 206 P HA 0.036 nan 4.420 nan 0.000 0.271 206 P C -0.521 176.258 177.300 -0.869 0.000 1.233 206 P CA -0.234 62.311 63.100 -0.925 0.000 0.789 206 P CB 0.845 32.209 31.700 -0.560 0.000 0.951 207 A N 1.250 123.345 122.820 -1.208 0.000 2.347 207 A HA 0.404 4.716 4.320 -0.013 0.000 0.287 207 A C -0.098 176.985 177.584 -0.835 0.000 1.199 207 A CA 0.214 51.777 52.037 -0.789 0.000 0.851 207 A CB -0.736 18.028 19.000 -0.394 0.000 1.118 207 A HN 0.600 nan 8.150 nan 0.000 0.525 208 D N 0.443 120.301 120.400 -0.903 0.000 2.655 208 D HA 0.626 5.259 4.640 -0.013 0.000 0.229 208 D C -0.380 175.773 176.300 -0.244 0.000 1.229 208 D CA 0.335 54.049 54.000 -0.476 0.000 0.807 208 D CB 1.812 42.526 40.800 -0.143 0.000 1.514 208 D HN 0.736 nan 8.370 nan 0.000 0.444 209 G N 1.241 110.084 108.800 0.071 0.000 2.662 209 G HA2 0.644 4.597 3.960 -0.013 0.000 0.302 209 G HA3 0.644 4.597 3.960 -0.013 0.000 0.302 209 G C -1.518 173.383 174.900 0.001 0.000 1.389 209 G CA -0.537 44.644 45.100 0.134 0.000 0.998 209 G HN 0.554 nan 8.290 nan 0.000 0.502 210 I N 1.661 122.164 120.570 -0.111 0.000 2.644 210 I HA 0.719 4.881 4.170 -0.013 0.000 0.291 210 I C -0.554 175.446 176.117 -0.194 0.000 1.180 210 I CA -0.543 60.642 61.300 -0.192 0.000 1.040 210 I CB 2.511 40.341 38.000 -0.283 0.000 1.255 210 I HN 0.701 nan 8.210 nan 0.000 0.422 211 T N 4.140 118.582 114.554 -0.186 0.000 2.900 211 T HA 0.534 4.877 4.350 -0.013 0.000 0.295 211 T C -1.177 173.452 174.700 -0.119 0.000 1.044 211 T CA -0.541 61.509 62.100 -0.085 0.000 0.995 211 T CB 1.554 70.392 68.868 -0.050 0.000 1.072 211 T HN 0.393 nan 8.240 nan 0.000 0.473 212 F N 5.091 124.989 119.950 -0.086 0.000 2.421 212 F HA 0.756 5.275 4.527 -0.014 0.000 0.337 212 F C -1.228 174.653 175.800 0.135 0.000 1.105 212 F CA -1.483 56.480 58.000 -0.063 0.000 1.049 212 F CB 0.920 40.001 39.000 0.135 0.000 1.139 212 F HN 0.736 nan 8.300 nan 0.000 0.479 213 F N 4.913 124.269 119.950 -0.990 0.000 2.626 213 F HA 0.805 5.325 4.527 -0.012 0.000 0.311 213 F C -2.037 173.279 175.800 -0.806 0.000 1.088 213 F CA -1.725 55.854 58.000 -0.703 0.000 0.949 213 F CB 0.992 39.749 39.000 -0.405 0.000 1.322 213 F HN 0.308 nan 8.300 nan 0.000 0.461 214 I N 2.229 122.575 120.570 -0.373 0.000 2.569 214 I HA 0.890 5.052 4.170 -0.013 0.000 0.296 214 I C -0.298 175.789 176.117 -0.050 0.000 1.028 214 I CA -0.951 60.153 61.300 -0.328 0.000 1.082 214 I CB 1.779 39.617 38.000 -0.271 0.000 1.264 214 I HN 1.052 nan 8.210 nan 0.000 0.429 215 A N 4.086 126.878 122.820 -0.046 0.000 2.581 215 A HA 0.530 4.843 4.320 -0.013 0.000 0.290 215 A C -1.133 176.472 177.584 0.034 0.000 1.119 215 A CA -0.913 51.154 52.037 0.050 0.000 0.670 215 A CB 1.202 20.298 19.000 0.159 0.000 1.280 215 A HN 0.765 nan 8.150 nan 0.000 0.425 216 N N 0.185 118.915 118.700 0.049 0.000 2.374 216 N HA -0.023 4.710 4.740 -0.013 0.000 0.241 216 N C 1.040 176.572 175.510 0.036 0.000 1.262 216 N CA 0.837 53.920 53.050 0.054 0.000 0.880 216 N CB 0.455 38.969 38.487 0.046 0.000 1.105 216 N HN 0.903 nan 8.380 nan 0.000 0.438 217 T N -2.920 111.657 114.554 0.039 0.000 2.962 217 T HA -0.184 4.158 4.350 -0.013 0.000 0.270 217 T C 0.776 175.454 174.700 -0.036 0.000 1.088 217 T CA 1.219 63.322 62.100 0.005 0.000 1.127 217 T CB -0.336 68.534 68.868 0.003 0.000 0.883 217 T HN 0.742 nan 8.240 nan 0.000 0.493 218 D N 0.974 121.358 120.400 -0.026 0.000 2.427 218 D HA 0.061 4.693 4.640 -0.013 0.000 0.224 218 D C 0.538 176.820 176.300 -0.029 0.000 1.157 218 D CA -0.270 53.706 54.000 -0.041 0.000 0.828 218 D CB -0.293 40.485 40.800 -0.036 0.000 0.974 218 D HN 0.309 nan 8.370 nan 0.000 0.498 219 T N 0.537 115.083 114.554 -0.012 0.000 2.903 219 T HA 0.297 4.639 4.350 -0.013 0.000 0.314 219 T C 0.089 174.781 174.700 -0.013 0.000 1.078 219 T CA 0.065 62.165 62.100 -0.000 0.000 1.114 219 T CB 0.719 69.621 68.868 0.057 0.000 0.987 219 T HN 0.381 nan 8.240 nan 0.000 0.548 220 S N 3.223 118.902 115.700 -0.035 0.000 2.625 220 S HA 0.552 5.015 4.470 -0.013 0.000 0.271 220 S C -0.622 173.927 174.600 -0.085 0.000 1.161 220 S CA -1.149 57.022 58.200 -0.048 0.000 0.820 220 S CB 0.560 63.733 63.200 -0.045 0.000 1.137 220 S HN 0.735 nan 8.310 nan 0.000 0.470 221 I N 2.052 122.569 120.570 -0.088 0.000 2.587 221 I HA 0.243 4.406 4.170 -0.013 0.000 0.284 221 I C -2.248 173.810 176.117 -0.098 0.000 1.134 221 I CA -1.338 59.892 61.300 -0.117 0.000 1.410 221 I CB -0.274 37.668 38.000 -0.096 0.000 1.392 221 I HN 0.433 nan 8.210 nan 0.000 0.545 222 P HA 0.106 nan 4.420 nan 0.000 0.281 222 P C -0.290 176.971 177.300 -0.065 0.000 1.252 222 P CA -0.491 62.562 63.100 -0.079 0.000 0.778 222 P CB 0.873 32.526 31.700 -0.080 0.000 0.895 223 S N 2.119 117.791 115.700 -0.047 0.000 2.560 223 S HA 0.369 4.832 4.470 -0.013 0.000 0.284 223 S C 1.329 175.908 174.600 -0.035 0.000 1.327 223 S CA 0.549 58.725 58.200 -0.039 0.000 1.055 223 S CB -0.321 62.861 63.200 -0.030 0.000 0.868 223 S HN 0.975 nan 8.310 nan 0.000 0.506 224 G N 2.119 110.898 108.800 -0.035 0.000 2.234 224 G HA2 -0.323 3.630 3.960 -0.013 0.000 0.235 224 G HA3 -0.323 3.630 3.960 -0.013 0.000 0.235 224 G C 0.863 175.738 174.900 -0.043 0.000 0.997 224 G CA 0.606 45.686 45.100 -0.034 0.000 0.623 224 G HN 1.887 nan 8.290 nan 0.000 0.514 225 S N 0.822 116.490 115.700 -0.054 0.000 2.660 225 S HA 0.500 4.962 4.470 -0.013 0.000 0.223 225 S C 1.463 176.012 174.600 -0.084 0.000 0.963 225 S CA 0.919 59.078 58.200 -0.068 0.000 0.932 225 S CB 0.088 63.226 63.200 -0.102 0.000 0.775 225 S HN 1.589 nan 8.310 nan 0.000 0.531 226 G N 0.504 109.260 108.800 -0.073 0.000 2.667 226 G HA2 0.458 4.411 3.960 -0.013 0.000 0.250 226 G HA3 0.458 4.411 3.960 -0.013 0.000 0.250 226 G C 0.963 175.787 174.900 -0.128 0.000 1.212 226 G CA -0.177 44.881 45.100 -0.071 0.000 0.874 226 G HN 0.989 nan 8.290 nan 0.000 0.561 227 G N 0.840 109.567 108.800 -0.122 0.000 2.660 227 G HA2 -0.408 3.544 3.960 -0.013 0.000 0.321 227 G HA3 -0.408 3.544 3.960 -0.013 0.000 0.321 227 G C 1.471 175.958 174.900 -0.688 0.000 1.246 227 G CA 1.499 46.371 45.100 -0.380 0.000 1.000 227 G HN 1.377 nan 8.290 nan 0.000 0.550 228 R N 0.996 120.965 120.500 -0.884 0.000 2.313 228 R HA 0.337 4.670 4.340 -0.013 0.000 0.199 228 R C 1.897 178.056 176.300 -0.235 0.000 0.958 228 R CA 1.041 56.701 56.100 -0.733 0.000 1.047 228 R CB -0.216 29.759 30.300 -0.541 0.000 0.955 228 R HN 0.494 nan 8.270 nan 0.000 0.481 229 L N 1.098 122.221 121.223 -0.166 0.000 2.607 229 L HA 0.240 4.573 4.340 -0.013 0.000 0.228 229 L C 0.483 177.336 176.870 -0.028 0.000 1.123 229 L CA -0.054 54.781 54.840 -0.008 0.000 0.890 229 L CB -0.142 41.921 42.059 0.007 0.000 1.103 229 L HN 0.193 nan 8.230 nan 0.000 0.468 230 L N -0.117 121.054 121.223 -0.086 0.000 4.625 230 L HA -0.300 4.033 4.340 -0.013 0.000 0.428 230 L C 1.191 177.950 176.870 -0.186 0.000 1.129 230 L CA 0.399 55.183 54.840 -0.092 0.000 0.978 230 L CB -2.449 39.565 42.059 -0.075 0.000 2.043 230 L HN 0.500 nan 8.230 nan 0.000 0.847 231 G N -1.063 107.624 108.800 -0.188 0.000 2.162 231 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.260 231 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.260 231 G C 0.619 175.285 174.900 -0.390 0.000 0.976 231 G CA 0.512 45.469 45.100 -0.239 0.000 0.655 231 G HN 0.389 nan 8.290 nan 0.000 0.533 232 L N -2.022 118.912 121.223 -0.482 0.000 2.467 232 L HA 0.478 4.810 4.340 -0.013 0.000 0.213 232 L C 0.665 177.019 176.870 -0.861 0.000 1.053 232 L CA 0.369 54.699 54.840 -0.851 0.000 0.847 232 L CB 0.162 41.526 42.059 -1.158 0.000 1.075 232 L HN 0.130 nan 8.230 nan 0.000 0.479 233 F N -0.514 119.330 119.950 -0.177 0.000 2.546 233 F HA 0.396 4.915 4.527 -0.013 0.000 0.320 233 F C -1.759 173.978 175.800 -0.106 0.000 1.076 233 F CA -2.228 55.696 58.000 -0.127 0.000 0.928 233 F CB 0.663 39.598 39.000 -0.109 0.000 1.189 233 F HN -0.302 nan 8.300 nan 0.000 0.465 234 P HA 0.002 nan 4.420 nan 0.000 0.217 234 P C -0.406 176.912 177.300 0.030 0.000 1.154 234 P CA 1.161 64.285 63.100 0.040 0.000 0.841 234 P CB 0.338 32.051 31.700 0.021 0.000 0.790 235 D N -0.658 119.762 120.400 0.032 0.000 2.487 235 D HA 0.370 5.002 4.640 -0.013 0.000 0.262 235 D C 0.347 176.616 176.300 -0.051 0.000 1.130 235 D CA -0.823 53.167 54.000 -0.017 0.000 1.038 235 D CB 0.822 41.602 40.800 -0.034 0.000 1.142 235 D HN -0.073 nan 8.370 nan 0.000 0.575 236 A N -0.015 122.759 122.820 -0.075 0.000 2.460 236 A HA 0.124 4.437 4.320 -0.013 0.000 0.258 236 A C 0.561 178.062 177.584 -0.138 0.000 1.300 236 A CA -0.343 51.628 52.037 -0.110 0.000 0.913 236 A CB -0.902 18.050 19.000 -0.080 0.000 1.031 236 A HN 0.471 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.619 118.700 -0.135 0.000 1.763 237 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 237 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 237 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667