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 1yzw_1_A DATA FIRST_RESID 4 DATA SEQUENCE GLLKESMRIK MYMEGTVNGH YFKCEGEGDG NPFAGTQSMR IHVTEGAPLP DATA SEQUENCE FAFDILAPCC XXXSRTFVHH TAEIPDFFKQ SFPEGFTWER TTTYEDGGIL DATA SEQUENCE TAHQDTSLEG NCLIYKVKVH GTNFPADGPV MKNKSGGWEP STEVVYPENG DATA SEQUENCE VLCGRNVMAL KVGDRHLICH HYTSYRSKKA VRALTMPGFH FTDIRLQMLR DATA SEQUENCE KKKDEYFELY EASVARYSDL PEK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.920 174.900 0.033 0.000 0.946 4 G CA 0.000 45.115 45.100 0.025 0.000 0.502 5 L N 1.058 122.305 121.223 0.039 0.000 2.046 5 L HA 0.348 4.689 4.340 0.001 0.000 0.208 5 L C 0.943 177.806 176.870 -0.012 0.000 1.077 5 L CA 1.606 56.463 54.840 0.028 0.000 0.747 5 L CB -0.324 41.765 42.059 0.050 0.000 0.896 5 L HN 0.492 nan 8.230 nan 0.000 0.432 6 L N 0.249 121.477 121.223 0.008 0.000 2.307 6 L HA 0.371 4.712 4.340 0.001 0.000 0.284 6 L C -0.085 176.881 176.870 0.160 0.000 1.023 6 L CA -0.463 54.369 54.840 -0.014 0.000 0.810 6 L CB 1.453 43.440 42.059 -0.120 0.000 1.231 6 L HN -0.036 nan 8.230 nan 0.000 0.423 7 K N 1.158 121.637 120.400 0.132 0.000 2.313 7 K HA 0.246 4.567 4.320 0.001 0.000 0.235 7 K C 0.541 177.284 176.600 0.239 0.000 1.035 7 K CA -0.812 55.569 56.287 0.156 0.000 0.868 7 K CB 2.069 34.614 32.500 0.074 0.000 1.232 7 K HN 0.513 nan 8.250 nan 0.000 0.459 8 E N 0.568 120.869 120.200 0.169 0.000 2.171 8 E HA -0.165 4.185 4.350 0.001 0.000 0.197 8 E C -0.070 176.642 176.600 0.188 0.000 0.997 8 E CA 1.081 57.595 56.400 0.190 0.000 0.810 8 E CB 0.225 29.979 29.700 0.091 0.000 0.738 8 E HN 0.340 nan 8.360 nan 0.000 0.467 9 S N -0.262 115.522 115.700 0.139 0.000 2.561 9 S HA 0.479 4.950 4.470 0.001 0.000 0.303 9 S C -0.758 173.914 174.600 0.120 0.000 1.110 9 S CA -0.993 57.287 58.200 0.134 0.000 1.034 9 S CB 0.963 64.219 63.200 0.094 0.000 1.010 9 S HN 0.097 nan 8.310 nan 0.000 0.482 10 M N 3.602 123.301 119.600 0.166 0.000 2.535 10 M HA 0.521 5.002 4.480 0.001 0.000 0.314 10 M C -0.133 176.248 176.300 0.134 0.000 1.153 10 M CA -0.500 54.883 55.300 0.140 0.000 0.924 10 M CB 1.916 34.611 32.600 0.159 0.000 1.710 10 M HN 0.639 nan 8.290 nan 0.000 0.451 11 R N 1.091 121.633 120.500 0.070 0.000 2.532 11 R HA 0.834 5.174 4.340 0.001 0.000 0.272 11 R C -0.842 175.453 176.300 -0.008 0.000 1.032 11 R CA -0.403 55.713 56.100 0.026 0.000 1.089 11 R CB 1.352 31.658 30.300 0.010 0.000 1.098 11 R HN 0.624 nan 8.270 nan 0.000 0.526 12 I N 1.415 121.939 120.570 -0.077 0.000 2.533 12 I HA 0.352 4.523 4.170 0.001 0.000 0.290 12 I C -0.796 175.191 176.117 -0.217 0.000 1.056 12 I CA -0.759 60.414 61.300 -0.211 0.000 1.057 12 I CB 2.280 40.113 38.000 -0.278 0.000 1.240 12 I HN 0.300 nan 8.210 nan 0.000 0.423 13 K N 6.261 126.495 120.400 -0.277 0.000 2.413 13 K HA 0.615 4.936 4.320 0.001 0.000 0.257 13 K C -1.124 175.251 176.600 -0.375 0.000 0.946 13 K CA -0.461 55.656 56.287 -0.284 0.000 0.823 13 K CB 2.012 34.405 32.500 -0.179 0.000 1.109 13 K HN 0.524 nan 8.250 nan 0.000 0.427 14 M N 4.110 123.476 119.600 -0.390 0.000 2.383 14 M HA 0.416 4.896 4.480 0.001 0.000 0.325 14 M C -1.685 174.361 176.300 -0.423 0.000 1.092 14 M CA -0.725 54.453 55.300 -0.204 0.000 0.961 14 M CB 1.161 33.813 32.600 0.087 0.000 1.672 14 M HN 0.628 nan 8.290 nan 0.000 0.438 15 Y N 4.311 124.694 120.300 0.138 0.000 2.326 15 Y HA 0.508 5.058 4.550 0.001 0.000 0.329 15 Y C -0.403 175.553 175.900 0.093 0.000 0.973 15 Y CA -0.617 57.544 58.100 0.102 0.000 1.162 15 Y CB 1.817 40.318 38.460 0.068 0.000 1.147 15 Y HN 0.669 nan 8.280 nan 0.000 0.456 16 M N 3.881 123.608 119.600 0.211 0.000 2.465 16 M HA 0.545 5.026 4.480 0.001 0.000 0.316 16 M C -1.287 175.002 176.300 -0.019 0.000 1.121 16 M CA -0.283 55.098 55.300 0.134 0.000 0.934 16 M CB 2.186 34.920 32.600 0.224 0.000 1.692 16 M HN 0.814 nan 8.290 nan 0.000 0.444 17 E N 3.247 123.337 120.200 -0.183 0.000 2.390 17 E HA 0.810 5.161 4.350 0.001 0.000 0.277 17 E C -1.303 174.918 176.600 -0.631 0.000 0.939 17 E CA -0.695 55.418 56.400 -0.478 0.000 0.769 17 E CB 2.438 32.028 29.700 -0.184 0.000 1.251 17 E HN 0.947 nan 8.360 nan 0.000 0.450 18 G N 0.647 108.815 108.800 -1.055 0.000 2.323 18 G HA2 0.388 4.349 3.960 0.001 0.000 0.291 18 G HA3 0.388 4.349 3.960 0.001 0.000 0.291 18 G C -1.246 173.438 174.900 -0.359 0.000 1.278 18 G CA -0.132 44.652 45.100 -0.526 0.000 0.860 18 G HN 0.766 nan 8.290 nan 0.000 0.504 19 T N -2.467 112.144 114.554 0.094 0.000 2.881 19 T HA 0.681 5.032 4.350 0.001 0.000 0.290 19 T C -1.123 173.620 174.700 0.071 0.000 1.000 19 T CA -0.719 61.495 62.100 0.189 0.000 0.978 19 T CB 1.886 70.846 68.868 0.152 0.000 0.997 19 T HN 1.120 nan 8.240 nan 0.000 0.443 20 V N 3.567 123.484 119.914 0.005 0.000 2.407 20 V HA 0.421 4.542 4.120 0.001 0.000 0.291 20 V C 0.098 176.064 176.094 -0.214 0.000 1.018 20 V CA -0.917 61.166 62.300 -0.362 0.000 0.842 20 V CB 0.708 31.780 31.823 -1.251 0.000 0.996 20 V HN 1.071 nan 8.190 nan 0.000 0.426 21 N N 4.194 122.833 118.700 -0.101 0.000 2.721 21 N HA -0.228 4.513 4.740 0.001 0.000 0.249 21 N C 1.182 176.726 175.510 0.057 0.000 1.072 21 N CA 1.924 54.977 53.050 0.006 0.000 0.710 21 N CB -1.009 37.490 38.487 0.020 0.000 0.993 21 N HN 1.423 nan 8.380 nan 0.000 0.547 22 G N -1.576 107.261 108.800 0.063 0.000 2.258 22 G HA2 -0.363 3.598 3.960 0.001 0.000 0.233 22 G HA3 -0.363 3.598 3.960 0.001 0.000 0.233 22 G C -0.068 174.946 174.900 0.191 0.000 1.006 22 G CA 0.401 45.572 45.100 0.119 0.000 0.620 22 G HN 0.841 nan 8.290 nan 0.000 0.511 23 H N 0.445 119.606 119.070 0.151 0.000 2.944 23 H HA 0.512 5.069 4.556 0.002 0.000 0.278 23 H C 0.251 175.793 175.328 0.357 0.000 1.083 23 H CA -0.517 55.680 56.048 0.248 0.000 1.479 23 H CB -0.235 29.701 29.762 0.290 0.000 1.486 23 H HN 0.338 nan 8.280 nan 0.000 0.493 24 Y N 6.862 127.064 120.300 -0.162 0.000 2.480 24 Y HA 0.265 4.816 4.550 0.001 0.000 0.338 24 Y C -0.910 174.978 175.900 -0.021 0.000 1.220 24 Y CA 0.032 58.093 58.100 -0.065 0.000 1.430 24 Y CB 0.142 38.543 38.460 -0.098 0.000 1.311 24 Y HN 0.622 nan 8.280 nan 0.000 0.575 25 F N 2.410 121.833 119.950 -0.878 0.000 2.745 25 F HA 0.728 5.256 4.527 0.002 0.000 0.316 25 F C -1.842 173.564 175.800 -0.658 0.000 1.155 25 F CA -1.451 56.255 58.000 -0.489 0.000 0.937 25 F CB 1.776 40.784 39.000 0.013 0.000 1.361 25 F HN 0.376 nan 8.300 nan 0.000 0.472 26 K N 1.464 121.769 120.400 -0.159 0.000 2.575 26 K HA 0.642 4.963 4.320 0.001 0.000 0.255 26 K C -2.118 174.563 176.600 0.136 0.000 0.953 26 K CA -0.419 55.793 56.287 -0.125 0.000 0.840 26 K CB 1.725 34.198 32.500 -0.045 0.000 1.303 26 K HN 1.083 nan 8.250 nan 0.000 0.438 27 C N 0.961 120.377 119.300 0.193 0.000 3.080 27 C HA 0.666 5.127 4.460 0.001 0.000 0.307 27 C C -0.780 174.325 174.990 0.191 0.000 1.311 27 C CA -1.035 58.114 59.018 0.219 0.000 1.533 27 C CB 1.429 29.374 27.740 0.342 0.000 1.970 27 C HN 0.882 nan 8.230 nan 0.000 0.467 28 E N -0.367 119.930 120.200 0.162 0.000 2.248 28 E HA 0.607 4.958 4.350 0.001 0.000 0.267 28 E C -0.443 176.211 176.600 0.089 0.000 0.877 28 E CA -0.146 56.308 56.400 0.090 0.000 0.759 28 E CB 2.283 32.045 29.700 0.104 0.000 1.182 28 E HN 0.991 nan 8.360 nan 0.000 0.418 29 G N 2.074 110.874 108.800 -0.001 0.000 2.452 29 G HA2 0.509 4.470 3.960 0.001 0.000 0.324 29 G HA3 0.509 4.470 3.960 0.001 0.000 0.324 29 G C -1.064 173.806 174.900 -0.050 0.000 1.214 29 G CA -0.621 44.500 45.100 0.035 0.000 0.947 29 G HN 0.473 nan 8.290 nan 0.000 0.478 30 E N 0.643 120.841 120.200 -0.003 0.000 2.234 30 E HA 0.777 5.128 4.350 0.001 0.000 0.266 30 E C 0.038 176.629 176.600 -0.015 0.000 0.877 30 E CA -0.899 55.482 56.400 -0.032 0.000 0.758 30 E CB 1.999 31.695 29.700 -0.007 0.000 1.170 30 E HN 0.778 nan 8.360 nan 0.000 0.415 31 G N 1.477 110.247 108.800 -0.050 0.000 2.721 31 G HA2 0.645 4.606 3.960 0.001 0.000 0.296 31 G HA3 0.645 4.606 3.960 0.001 0.000 0.296 31 G C -1.636 173.222 174.900 -0.070 0.000 1.383 31 G CA -0.398 44.669 45.100 -0.055 0.000 0.788 31 G HN 0.814 nan 8.290 nan 0.000 0.500 32 D N -1.778 118.565 120.400 -0.094 0.000 2.643 32 D HA 0.687 5.328 4.640 0.001 0.000 0.283 32 D C -0.102 176.084 176.300 -0.189 0.000 1.242 32 D CA -0.143 53.811 54.000 -0.077 0.000 0.863 32 D CB 1.620 42.417 40.800 -0.006 0.000 1.382 32 D HN 1.564 nan 8.370 nan 0.000 0.444 33 G N -0.449 108.306 108.800 -0.075 0.000 2.322 33 G HA2 0.283 4.244 3.960 0.001 0.000 0.295 33 G HA3 0.283 4.244 3.960 0.001 0.000 0.295 33 G C -1.954 173.141 174.900 0.325 0.000 1.369 33 G CA -0.832 44.222 45.100 -0.075 0.000 0.821 33 G HN 0.525 nan 8.290 nan 0.000 0.536 34 N N 0.708 119.617 118.700 0.347 0.000 2.558 34 N HA 0.460 5.201 4.740 0.001 0.000 0.242 34 N C -1.621 174.109 175.510 0.367 0.000 0.979 34 N CA -2.208 51.045 53.050 0.339 0.000 0.931 34 N CB 2.387 41.012 38.487 0.230 0.000 1.122 34 N HN -0.010 nan 8.380 nan 0.000 0.508 35 P HA -0.083 nan 4.420 nan 0.000 0.216 35 P C 0.628 177.715 177.300 -0.355 0.000 1.150 35 P CA 1.446 64.260 63.100 -0.477 0.000 0.843 35 P CB 0.100 31.242 31.700 -0.929 0.000 0.787 36 F N -1.230 118.767 119.950 0.078 0.000 2.446 36 F HA 0.215 4.742 4.527 0.001 0.000 0.292 36 F C 2.406 178.342 175.800 0.226 0.000 1.096 36 F CA 0.630 58.710 58.000 0.133 0.000 1.438 36 F CB -1.121 37.935 39.000 0.093 0.000 1.107 36 F HN -0.178 nan 8.300 nan 0.000 0.546 37 A N 0.015 123.018 122.820 0.304 0.000 2.119 37 A HA 0.347 4.668 4.320 0.001 0.000 0.216 37 A C 1.975 179.648 177.584 0.148 0.000 1.152 37 A CA 0.923 53.046 52.037 0.143 0.000 0.708 37 A CB -1.210 17.853 19.000 0.104 0.000 0.805 37 A HN 0.595 nan 8.150 nan 0.000 0.460 38 G N -0.310 108.608 108.800 0.198 0.000 2.182 38 G HA2 -0.177 3.784 3.960 0.001 0.000 0.248 38 G HA3 -0.177 3.784 3.960 0.001 0.000 0.248 38 G C 0.270 175.233 174.900 0.104 0.000 1.042 38 G CA 0.773 45.979 45.100 0.176 0.000 0.775 38 G HN 1.522 nan 8.290 nan 0.000 0.501 39 T N -2.496 112.118 114.554 0.099 0.000 2.885 39 T HA 0.805 5.156 4.350 0.001 0.000 0.285 39 T C -0.551 174.040 174.700 -0.182 0.000 1.019 39 T CA 0.113 62.170 62.100 -0.071 0.000 1.010 39 T CB 2.505 71.395 68.868 0.037 0.000 1.022 39 T HN 1.355 nan 8.240 nan 0.000 0.466 40 Q N 0.305 119.840 119.800 -0.443 0.000 2.578 40 Q HA 0.676 5.017 4.340 0.001 0.000 0.284 40 Q C -1.534 174.240 176.000 -0.376 0.000 0.960 40 Q CA -1.144 54.366 55.803 -0.488 0.000 0.809 40 Q CB 1.607 29.850 28.738 -0.824 0.000 1.462 40 Q HN 0.827 nan 8.270 nan 0.000 0.392 41 S N 1.147 116.744 115.700 -0.172 0.000 2.667 41 S HA 0.914 5.385 4.470 0.001 0.000 0.292 41 S C -0.669 173.913 174.600 -0.031 0.000 1.126 41 S CA -0.865 57.333 58.200 -0.004 0.000 0.881 41 S CB 2.148 65.440 63.200 0.152 0.000 1.132 41 S HN 0.803 nan 8.310 nan 0.000 0.492 42 M N 0.921 120.538 119.600 0.028 0.000 2.373 42 M HA 0.483 4.964 4.480 0.001 0.000 0.290 42 M C -2.237 174.092 176.300 0.047 0.000 1.143 42 M CA -0.359 54.961 55.300 0.033 0.000 0.949 42 M CB 1.958 34.590 32.600 0.053 0.000 1.756 42 M HN 0.741 nan 8.290 nan 0.000 0.494 43 R N 3.575 124.107 120.500 0.054 0.000 2.229 43 R HA 0.644 4.984 4.340 0.001 0.000 0.332 43 R C -1.443 174.909 176.300 0.086 0.000 0.989 43 R CA -0.166 55.965 56.100 0.051 0.000 0.842 43 R CB 0.566 30.979 30.300 0.189 0.000 1.119 43 R HN 0.492 nan 8.270 nan 0.000 0.456 44 I N 2.517 123.098 120.570 0.019 0.000 2.354 44 I HA 0.251 4.422 4.170 0.001 0.000 0.292 44 I C -0.245 175.995 176.117 0.206 0.000 0.989 44 I CA -0.669 60.714 61.300 0.138 0.000 1.188 44 I CB 1.240 39.353 38.000 0.188 0.000 1.342 44 I HN 0.450 nan 8.210 nan 0.000 0.457 45 H N 5.826 124.996 119.070 0.165 0.000 2.505 45 H HA 0.543 5.100 4.556 0.001 0.000 0.338 45 H C -1.160 174.273 175.328 0.175 0.000 1.057 45 H CA -0.952 55.201 56.048 0.174 0.000 1.202 45 H CB 1.430 31.291 29.762 0.164 0.000 1.466 45 H HN 0.312 nan 8.280 nan 0.000 0.499 46 V N 6.309 126.214 119.914 -0.015 0.000 2.415 46 V HA 0.051 4.172 4.120 0.001 0.000 0.267 46 V C 1.420 177.342 176.094 -0.286 0.000 1.042 46 V CA 0.758 63.048 62.300 -0.017 0.000 1.000 46 V CB 0.402 32.304 31.823 0.132 0.000 1.015 46 V HN 1.049 nan 8.190 nan 0.000 0.478 47 T N 1.363 115.818 114.554 -0.164 0.000 3.054 47 T HA 0.193 4.543 4.350 0.001 0.000 0.259 47 T C 0.447 175.142 174.700 -0.008 0.000 1.092 47 T CA 0.264 62.276 62.100 -0.147 0.000 1.121 47 T CB 0.262 69.115 68.868 -0.024 0.000 0.912 47 T HN 0.656 nan 8.240 nan 0.000 0.489 48 E N -0.479 119.759 120.200 0.063 0.000 2.356 48 E HA 0.515 4.865 4.350 0.001 0.000 0.275 48 E C 0.059 176.764 176.600 0.174 0.000 0.904 48 E CA -0.695 55.781 56.400 0.127 0.000 0.757 48 E CB 1.875 31.694 29.700 0.198 0.000 1.232 48 E HN 0.191 nan 8.360 nan 0.000 0.442 49 G N 0.903 109.821 108.800 0.198 0.000 2.136 49 G HA2 -0.231 3.730 3.960 0.001 0.000 0.242 49 G HA3 -0.231 3.730 3.960 0.001 0.000 0.242 49 G C 0.108 175.228 174.900 0.367 0.000 0.989 49 G CA 0.100 45.375 45.100 0.292 0.000 0.682 49 G HN 0.675 nan 8.290 nan 0.000 0.522 50 A N 0.596 123.530 122.820 0.190 0.000 2.304 50 A HA 0.822 5.143 4.320 0.001 0.000 0.301 50 A C -0.931 176.701 177.584 0.079 0.000 1.132 50 A CA -0.854 51.247 52.037 0.107 0.000 0.819 50 A CB 0.621 19.659 19.000 0.064 0.000 1.094 50 A HN 0.357 nan 8.150 nan 0.000 0.492 51 P HA 0.329 nan 4.420 nan 0.000 0.275 51 P C -0.799 176.439 177.300 -0.104 0.000 1.228 51 P CA -0.269 62.815 63.100 -0.026 0.000 0.786 51 P CB 0.508 32.182 31.700 -0.044 0.000 0.927 52 L N 4.153 125.262 121.223 -0.191 0.000 2.410 52 L HA 0.138 4.479 4.340 0.001 0.000 0.273 52 L C -1.157 175.378 176.870 -0.558 0.000 1.152 52 L CA -1.408 53.118 54.840 -0.523 0.000 0.855 52 L CB 0.204 41.780 42.059 -0.806 0.000 1.129 52 L HN 0.310 nan 8.230 nan 0.000 0.463 53 P HA 0.045 nan 4.420 nan 0.000 0.255 53 P C -0.774 176.457 177.300 -0.116 0.000 1.427 53 P CA 0.321 63.242 63.100 -0.298 0.000 0.863 53 P CB -0.339 31.207 31.700 -0.256 0.000 1.444 54 F N -3.180 116.640 119.950 -0.217 0.000 2.741 54 F HA 0.753 5.280 4.527 0.000 0.000 0.313 54 F C -1.113 174.570 175.800 -0.195 0.000 1.153 54 F CA -2.271 55.593 58.000 -0.228 0.000 0.931 54 F CB 0.351 39.157 39.000 -0.323 0.000 1.335 54 F HN -0.202 nan 8.300 nan 0.000 0.460 55 A N 1.179 124.015 122.820 0.027 0.000 2.488 55 A HA 0.320 4.641 4.320 0.001 0.000 0.249 55 A C 0.196 177.762 177.584 -0.030 0.000 1.083 55 A CA -0.215 51.795 52.037 -0.044 0.000 0.768 55 A CB -0.393 18.556 19.000 -0.085 0.000 1.017 55 A HN 0.960 nan 8.150 nan 0.000 0.496 56 F N 1.666 121.435 119.950 -0.302 0.000 2.502 56 F HA -0.082 4.445 4.527 0.001 0.000 0.298 56 F C 1.415 177.078 175.800 -0.229 0.000 1.111 56 F CA 1.538 59.257 58.000 -0.469 0.000 1.445 56 F CB 0.108 38.364 39.000 -1.240 0.000 1.081 56 F HN 0.707 nan 8.300 nan 0.000 0.558 57 D N 1.164 121.512 120.400 -0.086 0.000 2.149 57 D HA -0.265 4.376 4.640 0.001 0.000 0.194 57 D C 2.369 178.796 176.300 0.211 0.000 1.001 57 D CA 2.139 56.136 54.000 -0.004 0.000 0.849 57 D CB -0.555 40.077 40.800 -0.280 0.000 0.939 57 D HN 0.583 nan 8.370 nan 0.000 0.449 58 I N -1.932 118.691 120.570 0.088 0.000 2.454 58 I HA -0.167 4.004 4.170 0.001 0.000 0.254 58 I C 1.939 178.101 176.117 0.076 0.000 1.156 58 I CA 1.140 62.583 61.300 0.238 0.000 1.433 58 I CB -0.333 37.659 38.000 -0.012 0.000 1.082 58 I HN -0.083 nan 8.210 nan 0.000 0.432 59 L N 0.984 122.062 121.223 -0.243 0.000 2.477 59 L HA 0.234 4.574 4.340 0.001 0.000 0.220 59 L C 2.941 179.568 176.870 -0.406 0.000 1.106 59 L CA 0.530 55.146 54.840 -0.374 0.000 0.851 59 L CB -0.519 41.139 42.059 -0.669 0.000 0.994 59 L HN 0.277 nan 8.230 nan 0.000 0.462 60 A N 1.520 124.119 122.820 -0.368 0.000 1.883 60 A HA -0.111 4.210 4.320 0.001 0.000 0.217 60 A C -0.334 177.254 177.584 0.007 0.000 1.186 60 A CA 1.588 53.568 52.037 -0.095 0.000 0.624 60 A CB -1.709 17.392 19.000 0.168 0.000 0.822 60 A HN 0.275 nan 8.150 nan 0.000 0.444 61 P HA 0.052 nan 4.420 nan 0.000 0.242 61 P C 0.678 177.959 177.300 -0.031 0.000 1.197 61 P CA 0.416 63.462 63.100 -0.091 0.000 0.765 61 P CB -0.378 31.206 31.700 -0.193 0.000 0.936 62 C N -2.084 117.265 119.300 0.083 0.000 2.594 62 C HA 0.131 4.591 4.460 0.001 0.000 0.265 62 C C 1.615 176.793 174.990 0.314 0.000 1.351 62 C CA -0.162 59.034 59.018 0.297 0.000 1.744 62 C CB -1.265 26.638 27.740 0.271 0.000 1.890 62 C HN 0.236 nan 8.230 nan 0.000 0.551 68 R N 0.634 121.061 120.500 -0.121 0.000 2.323 68 R HA 0.102 4.442 4.340 0.001 0.000 0.198 68 R C 1.453 177.451 176.300 -0.502 0.000 0.988 68 R CA 0.802 56.526 56.100 -0.627 0.000 1.041 68 R CB -0.857 28.431 30.300 -1.688 0.000 0.926 68 R HN 0.539 nan 8.270 nan 0.000 0.476 69 T N 0.267 114.824 114.554 0.005 0.000 2.915 69 T HA -0.038 4.313 4.350 0.001 0.000 0.269 69 T C 0.455 174.962 174.700 -0.321 0.000 1.071 69 T CA 0.874 62.948 62.100 -0.044 0.000 1.132 69 T CB -0.125 68.726 68.868 -0.027 0.000 0.878 69 T HN 0.064 nan 8.240 nan 0.000 0.479 70 F N 2.266 122.194 119.950 -0.036 0.000 2.541 70 F HA 0.463 4.991 4.527 0.002 0.000 0.351 70 F C -0.320 175.447 175.800 -0.055 0.000 1.209 70 F CA -0.711 57.257 58.000 -0.054 0.000 1.277 70 F CB 0.087 39.066 39.000 -0.035 0.000 1.632 70 F HN -0.197 nan 8.300 nan 0.000 0.619 71 V N 0.806 120.766 119.914 0.076 0.000 2.686 71 V HA 0.178 4.299 4.120 0.001 0.000 0.306 71 V C -0.772 175.443 176.094 0.201 0.000 1.065 71 V CA -1.060 61.300 62.300 0.100 0.000 0.894 71 V CB 1.842 33.700 31.823 0.057 0.000 1.004 71 V HN 0.391 nan 8.190 nan 0.000 0.424 72 H N 4.112 123.226 119.070 0.073 0.000 2.864 72 H HA 0.330 4.887 4.556 0.001 0.000 0.281 72 H C -0.006 175.360 175.328 0.063 0.000 1.093 72 H CA 0.087 56.197 56.048 0.104 0.000 1.453 72 H CB 0.142 29.950 29.762 0.077 0.000 1.462 72 H HN 0.680 nan 8.280 nan 0.000 0.480 73 H N 4.731 123.576 119.070 -0.373 0.000 2.723 73 H HA 0.143 4.700 4.556 0.001 0.000 0.294 73 H C 0.490 175.536 175.328 -0.470 0.000 1.079 73 H CA 0.010 55.855 56.048 -0.340 0.000 1.411 73 H CB 0.777 30.418 29.762 -0.202 0.000 1.439 73 H HN 0.745 nan 8.280 nan 0.000 0.474 74 T N -0.564 113.804 114.554 -0.310 0.000 2.897 74 T HA 0.442 4.792 4.350 0.001 0.000 0.278 74 T C 1.094 175.735 174.700 -0.097 0.000 0.981 74 T CA -0.282 61.710 62.100 -0.179 0.000 0.973 74 T CB 1.461 70.283 68.868 -0.077 0.000 1.092 74 T HN 0.653 nan 8.240 nan 0.000 0.543 75 A N 0.379 123.199 122.820 0.001 0.000 2.798 75 A HA -0.240 4.081 4.320 0.001 0.000 0.282 75 A C 0.759 178.397 177.584 0.090 0.000 1.464 75 A CA 1.663 53.754 52.037 0.090 0.000 0.844 75 A CB -2.667 16.463 19.000 0.218 0.000 1.006 75 A HN 1.309 nan 8.150 nan 0.000 0.577 76 E N -2.951 117.269 120.200 0.032 0.000 2.722 76 E HA -0.239 4.112 4.350 0.001 0.000 0.265 76 E C -0.001 176.611 176.600 0.019 0.000 1.081 76 E CA 0.838 57.257 56.400 0.032 0.000 0.781 76 E CB -1.817 27.913 29.700 0.051 0.000 1.372 76 E HN 0.877 nan 8.360 nan 0.000 0.423 77 I N 1.729 122.274 120.570 -0.041 0.000 2.587 77 I HA 0.059 4.230 4.170 0.001 0.000 0.284 77 I C -1.677 174.425 176.117 -0.026 0.000 1.134 77 I CA -1.584 59.644 61.300 -0.120 0.000 1.410 77 I CB 0.016 37.752 38.000 -0.441 0.000 1.392 77 I HN -0.174 nan 8.210 nan 0.000 0.545 78 P HA -0.067 nan 4.420 nan 0.000 0.267 78 P C -0.696 176.530 177.300 -0.123 0.000 1.201 78 P CA 0.059 63.122 63.100 -0.061 0.000 0.775 78 P CB 0.449 32.137 31.700 -0.020 0.000 0.854 79 D N 1.945 122.201 120.400 -0.240 0.000 2.472 79 D HA 0.095 4.736 4.640 0.001 0.000 0.234 79 D C 0.561 176.740 176.300 -0.201 0.000 1.088 79 D CA -0.569 53.177 54.000 -0.424 0.000 0.882 79 D CB -0.027 40.393 40.800 -0.634 0.000 1.037 79 D HN 0.154 nan 8.370 nan 0.000 0.520 80 F N 3.424 123.150 119.950 -0.375 0.000 2.126 80 F HA -0.191 4.337 4.527 0.001 0.000 0.299 80 F C 1.144 176.588 175.800 -0.593 0.000 1.096 80 F CA 1.650 59.321 58.000 -0.549 0.000 1.255 80 F CB -0.097 38.394 39.000 -0.849 0.000 0.997 80 F HN 0.312 nan 8.300 nan 0.000 0.479 81 F N 0.370 120.193 119.950 -0.213 0.000 2.098 81 F HA -0.049 4.478 4.527 0.001 0.000 0.294 81 F C 2.368 178.176 175.800 0.013 0.000 1.107 81 F CA 1.301 59.100 58.000 -0.335 0.000 1.234 81 F CB -0.851 37.922 39.000 -0.380 0.000 1.002 81 F HN -0.266 nan 8.300 nan 0.000 0.472 82 K N 0.217 120.713 120.400 0.159 0.000 2.097 82 K HA -0.178 4.143 4.320 0.001 0.000 0.205 82 K C 1.981 178.676 176.600 0.158 0.000 1.050 82 K CA 1.250 57.637 56.287 0.167 0.000 0.938 82 K CB -0.343 32.112 32.500 -0.074 0.000 0.718 82 K HN 0.384 nan 8.250 nan 0.000 0.442 83 Q N 0.113 119.904 119.800 -0.016 0.000 2.226 83 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 83 Q C 1.802 177.758 176.000 -0.075 0.000 0.975 83 Q CA 1.036 56.805 55.803 -0.057 0.000 0.866 83 Q CB 0.110 28.766 28.738 -0.137 0.000 0.915 83 Q HN 0.153 nan 8.270 nan 0.000 0.440 84 S N -0.106 115.508 115.700 -0.145 0.000 2.522 84 S HA 0.022 4.493 4.470 0.001 0.000 0.227 84 S C 0.130 174.598 174.600 -0.219 0.000 0.986 84 S CA 0.226 58.276 58.200 -0.249 0.000 0.929 84 S CB 0.036 63.025 63.200 -0.352 0.000 0.769 84 S HN 0.155 nan 8.310 nan 0.000 0.529 85 F N 2.095 122.054 119.950 0.014 0.000 2.382 85 F HA 0.268 4.795 4.527 0.001 0.000 0.331 85 F C -1.018 174.784 175.800 0.004 0.000 1.121 85 F CA -2.112 55.903 58.000 0.024 0.000 1.183 85 F CB 0.290 39.309 39.000 0.032 0.000 1.207 85 F HN -0.067 nan 8.300 nan 0.000 0.555 86 P HA -0.080 nan 4.420 nan 0.000 0.229 86 P C 0.744 178.096 177.300 0.087 0.000 1.160 86 P CA 1.080 64.312 63.100 0.220 0.000 0.777 86 P CB 0.235 32.013 31.700 0.130 0.000 0.814 87 E N 0.356 120.539 120.200 -0.028 0.000 2.058 87 E HA 0.079 4.430 4.350 0.001 0.000 0.194 87 E C 1.404 177.888 176.600 -0.193 0.000 0.997 87 E CA 1.590 57.938 56.400 -0.086 0.000 0.801 87 E CB -0.792 28.857 29.700 -0.086 0.000 0.746 87 E HN 0.363 nan 8.360 nan 0.000 0.450 88 G N -0.880 107.658 108.800 -0.438 0.000 2.582 88 G HA2 0.012 3.973 3.960 0.001 0.000 0.222 88 G HA3 0.012 3.973 3.960 0.001 0.000 0.222 88 G C -0.610 174.113 174.900 -0.296 0.000 1.311 88 G CA -0.531 44.171 45.100 -0.664 0.000 0.915 88 G HN 0.375 nan 8.290 nan 0.000 0.528 89 F N -2.258 117.559 119.950 -0.222 0.000 2.745 89 F HA 0.923 5.451 4.527 0.001 0.000 0.316 89 F C 0.093 175.936 175.800 0.072 0.000 1.155 89 F CA -0.316 57.659 58.000 -0.041 0.000 0.937 89 F CB 1.395 40.427 39.000 0.054 0.000 1.361 89 F HN 1.276 nan 8.300 nan 0.000 0.472 90 T N -1.481 113.305 114.554 0.387 0.000 2.916 90 T HA 0.753 5.103 4.350 0.001 0.000 0.292 90 T C -1.442 173.574 174.700 0.527 0.000 1.064 90 T CA -0.633 61.615 62.100 0.246 0.000 1.011 90 T CB 2.263 71.181 68.868 0.082 0.000 1.152 90 T HN 1.228 nan 8.240 nan 0.000 0.510 91 W N 0.191 121.637 121.300 0.244 0.000 3.029 91 W HA 0.785 5.445 4.660 0.001 0.000 0.339 91 W C -1.562 174.922 176.519 -0.059 0.000 1.198 91 W CA -0.958 56.443 57.345 0.092 0.000 1.148 91 W CB 1.404 30.931 29.460 0.112 0.000 1.451 91 W HN 0.970 nan 8.180 nan 0.000 0.564 92 E N 2.262 122.570 120.200 0.180 0.000 2.274 92 E HA 0.427 4.778 4.350 0.001 0.000 0.269 92 E C -1.567 175.052 176.600 0.033 0.000 0.891 92 E CA -0.634 55.721 56.400 -0.076 0.000 0.784 92 E CB 2.884 32.417 29.700 -0.279 0.000 1.225 92 E HN 0.561 nan 8.360 nan 0.000 0.412 93 R N 2.487 123.048 120.500 0.101 0.000 2.686 93 R HA 0.493 4.834 4.340 0.001 0.000 0.286 93 R C -1.350 174.959 176.300 0.015 0.000 0.969 93 R CA -0.395 55.732 56.100 0.045 0.000 0.898 93 R CB 2.167 32.489 30.300 0.036 0.000 1.183 93 R HN 0.440 nan 8.270 nan 0.000 0.456 94 T N 2.285 116.856 114.554 0.029 0.000 2.779 94 T HA 0.332 4.683 4.350 0.001 0.000 0.280 94 T C -0.857 173.894 174.700 0.086 0.000 0.987 94 T CA -0.364 61.771 62.100 0.059 0.000 0.966 94 T CB 1.665 70.550 68.868 0.028 0.000 0.933 94 T HN 0.453 nan 8.240 nan 0.000 0.442 95 T N 3.156 117.735 114.554 0.043 0.000 2.786 95 T HA 0.539 4.890 4.350 0.001 0.000 0.283 95 T C 0.216 174.973 174.700 0.096 0.000 0.992 95 T CA -0.768 61.335 62.100 0.006 0.000 0.954 95 T CB 0.924 69.705 68.868 -0.145 0.000 0.934 95 T HN 0.715 nan 8.240 nan 0.000 0.440 96 T N 1.544 116.171 114.554 0.122 0.000 2.758 96 T HA 0.602 4.953 4.350 0.001 0.000 0.285 96 T C -0.687 174.060 174.700 0.078 0.000 0.981 96 T CA -0.701 61.482 62.100 0.138 0.000 0.965 96 T CB 0.272 69.250 68.868 0.185 0.000 0.927 96 T HN 0.361 nan 8.240 nan 0.000 0.448 97 Y N 1.551 121.902 120.300 0.085 0.000 2.310 97 Y HA 0.309 4.860 4.550 0.002 0.000 0.326 97 Y C 1.714 177.670 175.900 0.093 0.000 1.151 97 Y CA -0.803 57.360 58.100 0.104 0.000 1.195 97 Y CB 1.147 39.660 38.460 0.088 0.000 1.210 97 Y HN 0.750 nan 8.280 nan 0.000 0.483 98 E N 0.793 121.141 120.200 0.246 0.000 2.472 98 E HA -0.149 4.201 4.350 0.001 0.000 0.200 98 E C 0.417 177.103 176.600 0.143 0.000 1.046 98 E CA 0.955 57.470 56.400 0.192 0.000 0.871 98 E CB 0.102 29.913 29.700 0.185 0.000 0.806 98 E HN 0.695 nan 8.360 nan 0.000 0.533 99 D N -1.281 119.209 120.400 0.151 0.000 2.363 99 D HA 0.057 4.698 4.640 0.001 0.000 0.214 99 D C 1.263 177.590 176.300 0.044 0.000 1.093 99 D CA 0.641 54.696 54.000 0.092 0.000 0.837 99 D CB 0.703 41.558 40.800 0.092 0.000 0.948 99 D HN 0.160 nan 8.370 nan 0.000 0.507 100 G N -0.511 108.307 108.800 0.030 0.000 2.481 100 G HA2 -0.119 3.842 3.960 0.001 0.000 0.200 100 G HA3 -0.119 3.842 3.960 0.001 0.000 0.200 100 G C 0.766 175.557 174.900 -0.181 0.000 1.012 100 G CA -0.125 44.949 45.100 -0.043 0.000 0.676 100 G HN 0.691 nan 8.290 nan 0.000 0.488 101 G N 0.378 108.959 108.800 -0.365 0.000 2.474 101 G HA2 0.443 4.403 3.960 0.001 0.000 0.233 101 G HA3 0.443 4.403 3.960 0.001 0.000 0.233 101 G C -0.165 174.324 174.900 -0.685 0.000 1.278 101 G CA 0.520 44.917 45.100 -1.171 0.000 0.861 101 G HN 0.907 nan 8.290 nan 0.000 0.567 102 I N 1.087 121.207 120.570 -0.749 0.000 2.534 102 I HA 0.327 4.498 4.170 0.001 0.000 0.288 102 I C -0.682 175.484 176.117 0.082 0.000 1.077 102 I CA -0.589 60.627 61.300 -0.140 0.000 1.051 102 I CB 2.225 40.195 38.000 -0.049 0.000 1.234 102 I HN 0.321 nan 8.210 nan 0.000 0.425 103 L N 6.268 127.657 121.223 0.277 0.000 2.356 103 L HA 0.680 5.021 4.340 0.001 0.000 0.277 103 L C -0.248 176.748 176.870 0.210 0.000 0.996 103 L CA -0.002 55.031 54.840 0.321 0.000 0.822 103 L CB 1.922 44.237 42.059 0.428 0.000 1.256 103 L HN 0.744 nan 8.230 nan 0.000 0.413 104 T N 1.990 116.673 114.554 0.215 0.000 2.829 104 T HA 0.916 5.266 4.350 0.001 0.000 0.280 104 T C -0.563 174.267 174.700 0.216 0.000 0.999 104 T CA -0.534 61.675 62.100 0.181 0.000 0.983 104 T CB 1.887 70.867 68.868 0.186 0.000 0.968 104 T HN 0.792 nan 8.240 nan 0.000 0.446 105 A N 2.613 125.536 122.820 0.170 0.000 2.486 105 A HA 0.710 5.030 4.320 0.001 0.000 0.300 105 A C -0.946 176.617 177.584 -0.035 0.000 1.048 105 A CA -0.914 51.218 52.037 0.159 0.000 0.696 105 A CB 1.167 20.295 19.000 0.214 0.000 1.278 105 A HN 0.998 nan 8.150 nan 0.000 0.405 106 H N 1.487 120.438 119.070 -0.198 0.000 2.529 106 H HA 0.510 5.067 4.556 0.001 0.000 0.348 106 H C -1.100 173.915 175.328 -0.522 0.000 1.079 106 H CA -0.541 55.322 56.048 -0.308 0.000 1.198 106 H CB 2.142 31.808 29.762 -0.160 0.000 1.521 106 H HN 0.679 nan 8.280 nan 0.000 0.514 107 Q N 2.657 122.027 119.800 -0.718 0.000 2.305 107 Q HA 0.175 4.515 4.340 0.001 0.000 0.271 107 Q C -1.712 173.999 176.000 -0.482 0.000 1.046 107 Q CA -0.772 54.552 55.803 -0.798 0.000 0.798 107 Q CB 2.939 30.671 28.738 -1.676 0.000 1.286 107 Q HN 0.753 nan 8.270 nan 0.000 0.435 108 D N 1.122 121.368 120.400 -0.256 0.000 2.217 108 D HA 0.396 5.037 4.640 0.001 0.000 0.243 108 D C -1.219 174.997 176.300 -0.140 0.000 1.054 108 D CA -0.008 53.895 54.000 -0.161 0.000 0.838 108 D CB 1.340 42.092 40.800 -0.080 0.000 1.162 108 D HN 0.244 nan 8.370 nan 0.000 0.472 109 T N 2.738 117.135 114.554 -0.261 0.000 2.772 109 T HA 0.502 4.853 4.350 0.001 0.000 0.288 109 T C -0.624 173.967 174.700 -0.182 0.000 0.994 109 T CA -0.566 61.388 62.100 -0.244 0.000 0.951 109 T CB 1.183 69.572 68.868 -0.799 0.000 0.933 109 T HN 0.243 nan 8.240 nan 0.000 0.447 110 S N 2.285 118.010 115.700 0.040 0.000 2.689 110 S HA 0.791 5.261 4.470 0.001 0.000 0.306 110 S C -1.083 173.635 174.600 0.198 0.000 1.104 110 S CA -0.758 57.482 58.200 0.066 0.000 0.973 110 S CB 1.580 64.812 63.200 0.053 0.000 1.121 110 S HN 0.562 nan 8.310 nan 0.000 0.523 111 L N 1.467 122.813 121.223 0.206 0.000 2.362 111 L HA 0.608 4.949 4.340 0.001 0.000 0.271 111 L C -1.205 175.739 176.870 0.123 0.000 1.002 111 L CA -0.003 54.968 54.840 0.218 0.000 0.818 111 L CB 1.603 43.862 42.059 0.334 0.000 1.298 111 L HN 0.706 nan 8.230 nan 0.000 0.420 112 E N 3.920 124.173 120.200 0.088 0.000 2.621 112 E HA 0.483 4.833 4.350 0.001 0.000 0.263 112 E C 0.267 176.895 176.600 0.047 0.000 1.033 112 E CA 0.091 56.529 56.400 0.064 0.000 0.778 112 E CB 1.076 30.812 29.700 0.060 0.000 1.426 112 E HN 0.974 nan 8.360 nan 0.000 0.394 113 G N 3.957 112.783 108.800 0.044 0.000 2.620 113 G HA2 -0.453 3.508 3.960 0.001 0.000 0.315 113 G HA3 -0.453 3.508 3.960 0.001 0.000 0.315 113 G C 0.721 175.634 174.900 0.021 0.000 1.179 113 G CA 0.591 45.710 45.100 0.031 0.000 0.971 113 G HN 0.573 nan 8.290 nan 0.000 0.544 114 N N 0.482 119.194 118.700 0.019 0.000 2.336 114 N HA 0.119 4.860 4.740 0.001 0.000 0.189 114 N C 0.069 175.585 175.510 0.012 0.000 1.113 114 N CA 0.626 53.684 53.050 0.012 0.000 0.858 114 N CB -0.019 38.481 38.487 0.020 0.000 0.970 114 N HN 0.588 nan 8.380 nan 0.000 0.471 115 C N 1.692 121.002 119.300 0.016 0.000 2.303 115 C HA 0.506 4.967 4.460 0.001 0.000 0.326 115 C C 0.052 175.051 174.990 0.015 0.000 1.285 115 C CA -0.865 58.159 59.018 0.011 0.000 1.675 115 C CB -0.406 27.343 27.740 0.015 0.000 2.289 115 C HN 0.207 nan 8.230 nan 0.000 0.512 116 L N 7.021 128.240 121.223 -0.008 0.000 2.326 116 L HA 0.511 4.851 4.340 0.001 0.000 0.278 116 L C -0.115 176.696 176.870 -0.099 0.000 1.092 116 L CA -0.210 54.638 54.840 0.013 0.000 0.810 116 L CB 0.712 42.806 42.059 0.058 0.000 1.153 116 L HN 0.464 nan 8.230 nan 0.000 0.439 117 I N 3.429 124.023 120.570 0.040 0.000 2.355 117 I HA 0.283 4.454 4.170 0.001 0.000 0.288 117 I C -0.610 175.658 176.117 0.252 0.000 0.999 117 I CA -0.585 60.758 61.300 0.071 0.000 1.163 117 I CB 1.008 39.096 38.000 0.146 0.000 1.316 117 I HN 0.318 nan 8.210 nan 0.000 0.454 118 Y N 4.928 125.291 120.300 0.104 0.000 2.330 118 Y HA 0.476 5.027 4.550 0.001 0.000 0.336 118 Y C 0.338 176.316 175.900 0.129 0.000 1.036 118 Y CA -1.568 56.587 58.100 0.091 0.000 1.125 118 Y CB 1.332 39.857 38.460 0.109 0.000 1.194 118 Y HN 0.352 nan 8.280 nan 0.000 0.469 119 K N 3.162 123.700 120.400 0.230 0.000 2.535 119 K HA 0.633 4.954 4.320 0.001 0.000 0.253 119 K C -1.429 175.193 176.600 0.037 0.000 0.953 119 K CA -0.569 55.816 56.287 0.164 0.000 0.863 119 K CB 1.933 34.496 32.500 0.104 0.000 1.111 119 K HN 0.342 nan 8.250 nan 0.000 0.431 120 V N 2.984 122.933 119.914 0.058 0.000 2.628 120 V HA 0.482 4.603 4.120 0.001 0.000 0.306 120 V C -0.441 175.650 176.094 -0.005 0.000 1.045 120 V CA -1.055 61.233 62.300 -0.019 0.000 0.905 120 V CB 1.741 33.592 31.823 0.047 0.000 0.997 120 V HN 0.555 nan 8.190 nan 0.000 0.436 121 K N 2.873 123.257 120.400 -0.027 0.000 2.397 121 K HA 0.772 5.092 4.320 0.001 0.000 0.253 121 K C -1.244 175.389 176.600 0.056 0.000 0.932 121 K CA -0.594 55.687 56.287 -0.011 0.000 0.795 121 K CB 2.589 35.065 32.500 -0.039 0.000 1.159 121 K HN 0.438 nan 8.250 nan 0.000 0.424 122 V N 1.713 121.674 119.914 0.077 0.000 2.769 122 V HA 0.372 4.493 4.120 0.001 0.000 0.312 122 V C -1.146 175.082 176.094 0.224 0.000 1.061 122 V CA -0.864 61.544 62.300 0.179 0.000 0.931 122 V CB 1.958 33.940 31.823 0.266 0.000 1.010 122 V HN 0.827 nan 8.190 nan 0.000 0.433 123 H N 1.427 120.583 119.070 0.144 0.000 3.018 123 H HA 0.667 5.225 4.556 0.002 0.000 0.334 123 H C -0.137 175.290 175.328 0.165 0.000 0.983 123 H CA 0.092 56.220 56.048 0.134 0.000 1.363 123 H CB 1.529 31.353 29.762 0.103 0.000 1.668 123 H HN 0.894 nan 8.280 nan 0.000 0.513 124 G N 2.991 111.696 108.800 -0.158 0.000 2.461 124 G HA2 0.553 4.513 3.960 0.001 0.000 0.323 124 G HA3 0.553 4.513 3.960 0.001 0.000 0.323 124 G C -0.917 173.979 174.900 -0.006 0.000 1.229 124 G CA -0.319 44.838 45.100 0.095 0.000 0.941 124 G HN 0.704 nan 8.290 nan 0.000 0.477 125 T N -1.220 113.403 114.554 0.115 0.000 2.841 125 T HA 0.503 4.854 4.350 0.001 0.000 0.296 125 T C 0.265 174.922 174.700 -0.072 0.000 1.166 125 T CA -0.787 61.343 62.100 0.049 0.000 1.007 125 T CB 1.661 70.559 68.868 0.050 0.000 1.253 125 T HN 0.514 nan 8.240 nan 0.000 0.511 126 N N -1.288 117.395 118.700 -0.028 0.000 2.800 126 N HA -0.141 4.600 4.740 0.001 0.000 0.250 126 N C -1.066 174.348 175.510 -0.160 0.000 1.078 126 N CA 0.625 53.621 53.050 -0.090 0.000 0.804 126 N CB -1.791 36.627 38.487 -0.116 0.000 1.135 126 N HN 0.631 nan 8.380 nan 0.000 0.565 127 F N 0.972 120.885 119.950 -0.063 0.000 2.472 127 F HA 0.268 4.795 4.527 0.001 0.000 0.364 127 F C -1.435 174.328 175.800 -0.060 0.000 1.090 127 F CA -1.804 56.139 58.000 -0.095 0.000 1.188 127 F CB 0.384 39.281 39.000 -0.172 0.000 1.105 127 F HN -0.142 nan 8.300 nan 0.000 0.536 128 P HA -0.021 nan 4.420 nan 0.000 0.265 128 P C 0.167 177.503 177.300 0.060 0.000 1.193 128 P CA 0.224 63.360 63.100 0.059 0.000 0.765 128 P CB 0.869 32.595 31.700 0.043 0.000 0.823 129 A N 3.814 126.661 122.820 0.045 0.000 1.940 129 A HA -0.206 4.115 4.320 0.001 0.000 0.219 129 A C 1.511 179.112 177.584 0.027 0.000 1.176 129 A CA 2.108 54.167 52.037 0.037 0.000 0.631 129 A CB -1.006 18.013 19.000 0.032 0.000 0.814 129 A HN 0.640 nan 8.150 nan 0.000 0.446 130 D N -0.820 119.595 120.400 0.024 0.000 2.339 130 D HA 0.208 4.849 4.640 0.001 0.000 0.217 130 D C 0.935 177.244 176.300 0.015 0.000 1.050 130 D CA 0.513 54.523 54.000 0.016 0.000 0.856 130 D CB -0.788 40.021 40.800 0.015 0.000 0.922 130 D HN 0.295 nan 8.370 nan 0.000 0.518 131 G N 1.109 109.922 108.800 0.022 0.000 2.599 131 G HA2 0.305 4.265 3.960 0.001 0.000 0.264 131 G HA3 0.305 4.265 3.960 0.001 0.000 0.264 131 G C -1.638 173.264 174.900 0.003 0.000 1.200 131 G CA -1.129 43.983 45.100 0.021 0.000 0.896 131 G HN -0.105 nan 8.290 nan 0.000 0.536 132 P HA -0.108 nan 4.420 nan 0.000 0.219 132 P C 1.910 179.175 177.300 -0.059 0.000 1.146 132 P CA 0.350 63.429 63.100 -0.035 0.000 0.808 132 P CB 0.163 31.838 31.700 -0.042 0.000 0.779 133 V N -1.316 118.555 119.914 -0.072 0.000 2.302 133 V HA -0.171 3.950 4.120 0.001 0.000 0.243 133 V C 1.976 178.026 176.094 -0.074 0.000 1.036 133 V CA 1.752 63.975 62.300 -0.128 0.000 1.020 133 V CB -0.799 30.851 31.823 -0.287 0.000 0.657 133 V HN -0.050 nan 8.190 nan 0.000 0.453 134 M N -0.412 119.160 119.600 -0.047 0.000 2.200 134 M HA -0.001 4.479 4.480 0.001 0.000 0.265 134 M C 1.986 178.283 176.300 -0.005 0.000 1.066 134 M CA 1.429 56.725 55.300 -0.007 0.000 1.127 134 M CB -1.236 31.370 32.600 0.010 0.000 1.379 134 M HN 0.236 nan 8.290 nan 0.000 0.420 135 K N 0.259 120.651 120.400 -0.013 0.000 2.486 135 K HA -0.017 4.304 4.320 0.001 0.000 0.194 135 K C 0.452 177.034 176.600 -0.030 0.000 1.033 135 K CA 0.100 56.376 56.287 -0.018 0.000 1.004 135 K CB -0.545 31.946 32.500 -0.015 0.000 0.798 135 K HN 0.330 nan 8.250 nan 0.000 0.495 136 N N 1.305 119.982 118.700 -0.038 0.000 2.754 136 N HA -0.136 4.604 4.740 0.001 0.000 0.248 136 N C -0.902 174.580 175.510 -0.046 0.000 1.093 136 N CA 0.511 53.533 53.050 -0.047 0.000 0.699 136 N CB -0.667 37.790 38.487 -0.051 0.000 1.016 136 N HN 0.063 nan 8.380 nan 0.000 0.552 137 K N -0.093 120.276 120.400 -0.052 0.000 3.010 137 K HA 0.213 4.534 4.320 0.001 0.000 0.211 137 K C 0.187 176.742 176.600 -0.075 0.000 1.146 137 K CA -0.134 56.121 56.287 -0.053 0.000 1.070 137 K CB 0.269 32.744 32.500 -0.042 0.000 0.908 137 K HN 0.426 nan 8.250 nan 0.000 0.463 138 S N -1.541 114.102 115.700 -0.095 0.000 2.638 138 S HA 0.685 5.156 4.470 0.001 0.000 0.298 138 S C 0.673 175.194 174.600 -0.131 0.000 1.111 138 S CA -0.642 57.473 58.200 -0.141 0.000 1.027 138 S CB 1.997 65.075 63.200 -0.204 0.000 1.064 138 S HN 0.211 nan 8.310 nan 0.000 0.525 139 G N -0.019 108.687 108.800 -0.156 0.000 4.637 139 G HA2 0.610 4.571 3.960 0.001 0.000 0.294 139 G HA3 0.610 4.571 3.960 0.001 0.000 0.294 139 G C 0.628 175.452 174.900 -0.126 0.000 1.215 139 G CA -0.072 44.960 45.100 -0.113 0.000 0.943 139 G HN 1.626 nan 8.290 nan 0.000 0.572 140 G N -0.582 108.094 108.800 -0.207 0.000 2.757 140 G HA2 -0.149 3.811 3.960 0.001 0.000 0.638 140 G HA3 -0.149 3.811 3.960 0.001 0.000 0.638 140 G C -0.428 174.292 174.900 -0.300 0.000 1.344 140 G CA -0.709 44.265 45.100 -0.209 0.000 0.855 140 G HN 0.440 nan 8.290 nan 0.000 0.537 141 W N 0.458 121.794 121.300 0.060 0.000 2.512 141 W HA 0.624 5.285 4.660 0.003 0.000 0.335 141 W C 0.722 177.275 176.519 0.056 0.000 1.088 141 W CA -0.751 56.628 57.345 0.057 0.000 1.236 141 W CB 0.987 30.467 29.460 0.034 0.000 1.307 141 W HN 0.518 nan 8.180 nan 0.000 0.567 142 E N 2.067 122.472 120.200 0.342 0.000 2.392 142 E HA 0.172 4.523 4.350 0.001 0.000 0.259 142 E C -1.952 174.736 176.600 0.147 0.000 1.108 142 E CA -1.481 55.042 56.400 0.204 0.000 0.916 142 E CB -0.253 29.533 29.700 0.144 0.000 0.989 142 E HN -0.000 nan 8.360 nan 0.000 0.432 143 P HA 0.012 nan 4.420 nan 0.000 0.271 143 P C -0.559 176.726 177.300 -0.024 0.000 1.233 143 P CA 0.008 63.124 63.100 0.026 0.000 0.789 143 P CB 0.581 32.292 31.700 0.018 0.000 0.951 144 S N -1.171 114.488 115.700 -0.069 0.000 2.651 144 S HA 0.711 5.181 4.470 0.001 0.000 0.279 144 S C -1.124 173.415 174.600 -0.102 0.000 1.148 144 S CA -0.616 57.516 58.200 -0.113 0.000 0.837 144 S CB 1.256 64.336 63.200 -0.200 0.000 1.138 144 S HN 0.247 nan 8.310 nan 0.000 0.478 145 T N 1.458 115.953 114.554 -0.098 0.000 2.864 145 T HA 0.418 4.769 4.350 0.001 0.000 0.299 145 T C -0.848 173.830 174.700 -0.036 0.000 1.011 145 T CA -0.433 61.633 62.100 -0.057 0.000 0.975 145 T CB 1.123 69.957 68.868 -0.057 0.000 0.962 145 T HN 0.710 nan 8.240 nan 0.000 0.448 146 E N 2.702 122.865 120.200 -0.062 0.000 2.338 146 E HA 0.346 4.696 4.350 0.001 0.000 0.272 146 E C -0.542 176.016 176.600 -0.070 0.000 1.029 146 E CA -0.487 55.858 56.400 -0.091 0.000 0.872 146 E CB 0.800 30.419 29.700 -0.134 0.000 1.015 146 E HN 0.276 nan 8.360 nan 0.000 0.417 147 V N 5.103 124.957 119.914 -0.099 0.000 2.461 147 V HA 0.192 4.312 4.120 0.001 0.000 0.275 147 V C -0.265 175.615 176.094 -0.358 0.000 1.047 147 V CA -0.367 61.763 62.300 -0.284 0.000 0.955 147 V CB 1.278 33.040 31.823 -0.101 0.000 0.988 147 V HN 0.423 nan 8.190 nan 0.000 0.471 148 V N 6.686 126.180 119.914 -0.701 0.000 2.588 148 V HA 0.677 4.798 4.120 0.001 0.000 0.304 148 V C -0.906 174.824 176.094 -0.608 0.000 1.042 148 V CA -0.782 61.147 62.300 -0.618 0.000 0.877 148 V CB 1.469 32.814 31.823 -0.796 0.000 0.996 148 V HN 0.885 nan 8.190 nan 0.000 0.425 149 Y N 3.573 123.608 120.300 -0.442 0.000 2.592 149 Y HA 0.857 5.408 4.550 0.001 0.000 0.334 149 Y C -3.225 172.585 175.900 -0.150 0.000 1.136 149 Y CA -2.675 55.283 58.100 -0.236 0.000 1.042 149 Y CB 2.031 40.467 38.460 -0.040 0.000 1.325 149 Y HN 0.434 nan 8.280 nan 0.000 0.457 150 P HA 0.331 nan 4.420 nan 0.000 0.282 150 P C -1.283 176.004 177.300 -0.023 0.000 1.249 150 P CA -0.188 62.837 63.100 -0.126 0.000 0.806 150 P CB 2.208 33.886 31.700 -0.036 0.000 0.984 151 E N 2.086 122.237 120.200 -0.082 0.000 2.404 151 E HA 0.197 4.547 4.350 0.001 0.000 0.298 151 E C -0.636 175.952 176.600 -0.019 0.000 0.908 151 E CA -0.351 56.046 56.400 -0.004 0.000 0.808 151 E CB -0.059 29.650 29.700 0.014 0.000 1.380 151 E HN 0.355 nan 8.360 nan 0.000 0.392 152 N N 3.817 122.522 118.700 0.008 0.000 2.740 152 N HA -0.226 4.515 4.740 0.001 0.000 0.248 152 N C 0.605 176.122 175.510 0.011 0.000 1.062 152 N CA 2.270 55.327 53.050 0.012 0.000 0.704 152 N CB -1.239 37.255 38.487 0.012 0.000 0.968 152 N HN 1.109 nan 8.380 nan 0.000 0.547 153 G N -2.837 105.971 108.800 0.013 0.000 2.184 153 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 153 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 153 G C 0.056 174.986 174.900 0.049 0.000 0.975 153 G CA 0.522 45.649 45.100 0.045 0.000 0.642 153 G HN 0.813 nan 8.290 nan 0.000 0.536 154 V N 1.114 121.002 119.914 -0.043 0.000 2.483 154 V HA 0.679 4.800 4.120 0.001 0.000 0.295 154 V C 0.397 176.286 176.094 -0.343 0.000 1.035 154 V CA -0.901 61.330 62.300 -0.116 0.000 0.896 154 V CB 1.786 33.567 31.823 -0.069 0.000 0.986 154 V HN 0.352 nan 8.190 nan 0.000 0.447 155 L N 5.129 125.965 121.223 -0.645 0.000 2.281 155 L HA 0.422 4.763 4.340 0.001 0.000 0.285 155 L C -0.109 176.534 176.870 -0.379 0.000 1.074 155 L CA 0.538 54.958 54.840 -0.700 0.000 0.817 155 L CB 0.421 41.743 42.059 -1.229 0.000 1.168 155 L HN 0.783 nan 8.230 nan 0.000 0.434 156 C N 3.554 122.508 119.300 -0.577 0.000 2.365 156 C HA 0.846 5.306 4.460 0.001 0.000 0.351 156 C C 0.740 175.452 174.990 -0.463 0.000 1.240 156 C CA -0.572 58.077 59.018 -0.615 0.000 2.062 156 C CB 0.509 27.609 27.740 -1.066 0.000 2.387 156 C HN 0.971 nan 8.230 nan 0.000 0.537 157 G N 2.746 111.426 108.800 -0.199 0.000 2.566 157 G HA2 0.712 4.673 3.960 0.001 0.000 0.311 157 G HA3 0.712 4.673 3.960 0.001 0.000 0.311 157 G C -1.151 173.720 174.900 -0.048 0.000 1.322 157 G CA -0.395 44.672 45.100 -0.055 0.000 0.969 157 G HN 0.611 nan 8.290 nan 0.000 0.490 158 R N 1.261 121.744 120.500 -0.028 0.000 2.628 158 R HA 0.552 4.893 4.340 0.001 0.000 0.288 158 R C -1.424 174.810 176.300 -0.111 0.000 0.980 158 R CA -0.994 55.053 56.100 -0.087 0.000 0.891 158 R CB 2.272 32.556 30.300 -0.028 0.000 1.188 158 R HN 0.592 nan 8.270 nan 0.000 0.450 159 N N 0.746 119.345 118.700 -0.169 0.000 2.367 159 N HA 0.273 5.014 4.740 0.001 0.000 0.278 159 N C -1.678 173.678 175.510 -0.255 0.000 1.117 159 N CA -0.403 52.518 53.050 -0.216 0.000 0.867 159 N CB 2.145 40.436 38.487 -0.327 0.000 1.649 159 N HN 0.192 nan 8.380 nan 0.000 0.479 160 V N 3.623 123.405 119.914 -0.220 0.000 2.394 160 V HA 0.552 4.673 4.120 0.001 0.000 0.282 160 V C 0.241 176.153 176.094 -0.303 0.000 1.031 160 V CA -0.305 61.852 62.300 -0.239 0.000 0.881 160 V CB 1.059 32.808 31.823 -0.123 0.000 0.982 160 V HN 0.610 nan 8.190 nan 0.000 0.451 161 M N 3.651 123.037 119.600 -0.356 0.000 2.535 161 M HA 0.746 5.227 4.480 0.001 0.000 0.314 161 M C -0.399 175.923 176.300 0.036 0.000 1.153 161 M CA -0.616 54.533 55.300 -0.252 0.000 0.924 161 M CB 2.363 34.609 32.600 -0.590 0.000 1.710 161 M HN 0.666 nan 8.290 nan 0.000 0.451 162 A N 3.260 126.213 122.820 0.221 0.000 2.285 162 A HA 0.624 4.945 4.320 0.001 0.000 0.310 162 A C -1.253 176.601 177.584 0.449 0.000 1.266 162 A CA -0.597 51.604 52.037 0.273 0.000 0.832 162 A CB 0.565 19.606 19.000 0.069 0.000 1.163 162 A HN 0.719 nan 8.150 nan 0.000 0.499 163 L N 2.720 124.116 121.223 0.289 0.000 2.278 163 L HA 0.314 4.655 4.340 0.001 0.000 0.287 163 L C 0.246 177.072 176.870 -0.075 0.000 1.072 163 L CA 0.067 54.804 54.840 -0.172 0.000 0.819 163 L CB 0.361 42.208 42.059 -0.354 0.000 1.176 163 L HN 0.606 nan 8.230 nan 0.000 0.435 164 K N 4.436 124.750 120.400 -0.143 0.000 2.412 164 K HA 0.275 4.596 4.320 0.001 0.000 0.284 164 K C -0.877 175.596 176.600 -0.212 0.000 1.046 164 K CA -0.068 56.089 56.287 -0.218 0.000 0.999 164 K CB 0.523 32.926 32.500 -0.162 0.000 0.941 164 K HN 0.464 nan 8.250 nan 0.000 0.474 165 V N 3.330 123.115 119.914 -0.215 0.000 2.276 165 V HA 0.277 4.397 4.120 0.001 0.000 0.268 165 V C 0.873 176.885 176.094 -0.136 0.000 1.032 165 V CA -0.189 62.026 62.300 -0.142 0.000 0.810 165 V CB 0.123 31.892 31.823 -0.090 0.000 1.060 165 V HN 1.160 nan 8.190 nan 0.000 0.446 166 G N 4.153 112.880 108.800 -0.121 0.000 2.596 166 G HA2 -0.305 3.656 3.960 0.001 0.000 0.304 166 G HA3 -0.305 3.656 3.960 0.001 0.000 0.304 166 G C 0.497 175.321 174.900 -0.126 0.000 1.189 166 G CA 0.767 45.809 45.100 -0.098 0.000 0.986 166 G HN 0.534 nan 8.290 nan 0.000 0.548 167 D N 1.648 121.988 120.400 -0.100 0.000 2.349 167 D HA 0.131 4.772 4.640 0.001 0.000 0.215 167 D C 1.682 177.903 176.300 -0.132 0.000 1.016 167 D CA 0.546 54.488 54.000 -0.096 0.000 0.870 167 D CB 0.128 40.903 40.800 -0.042 0.000 0.917 167 D HN 0.290 nan 8.370 nan 0.000 0.524 168 R N -0.028 120.377 120.500 -0.158 0.000 2.719 168 R HA 0.539 4.880 4.340 0.001 0.000 0.233 168 R C -0.274 175.833 176.300 -0.322 0.000 1.257 168 R CA -0.523 55.506 56.100 -0.119 0.000 1.109 168 R CB 0.000 30.281 30.300 -0.032 0.000 1.447 168 R HN 0.058 nan 8.270 nan 0.000 0.537 169 H N -0.799 118.279 119.070 0.013 0.000 2.679 169 H HA 0.381 4.939 4.556 0.002 0.000 0.360 169 H C -1.085 174.265 175.328 0.036 0.000 1.105 169 H CA -0.761 55.299 56.048 0.019 0.000 1.196 169 H CB 1.877 31.654 29.762 0.026 0.000 1.636 169 H HN 0.144 nan 8.280 nan 0.000 0.531 170 L N 4.040 125.355 121.223 0.154 0.000 2.282 170 L HA 0.396 4.736 4.340 0.001 0.000 0.288 170 L C -1.145 175.842 176.870 0.194 0.000 1.033 170 L CA -0.458 54.480 54.840 0.164 0.000 0.807 170 L CB 0.382 42.538 42.059 0.161 0.000 1.209 170 L HN 0.523 nan 8.230 nan 0.000 0.423 171 I N 4.711 125.362 120.570 0.134 0.000 2.396 171 I HA 0.349 4.520 4.170 0.001 0.000 0.292 171 I C 0.194 176.258 176.117 -0.089 0.000 0.999 171 I CA -0.348 60.955 61.300 0.006 0.000 1.310 171 I CB 0.892 38.850 38.000 -0.070 0.000 1.404 171 I HN 0.827 nan 8.210 nan 0.000 0.496 172 C N 5.216 124.354 119.300 -0.271 0.000 2.889 172 C HA 0.675 5.136 4.460 0.001 0.000 0.307 172 C C -0.613 174.047 174.990 -0.549 0.000 1.251 172 C CA -0.686 58.054 59.018 -0.463 0.000 1.593 172 C CB 2.192 29.442 27.740 -0.816 0.000 2.104 172 C HN 0.797 nan 8.230 nan 0.000 0.476 173 H N 0.454 119.486 119.070 -0.063 0.000 2.547 173 H HA 0.447 5.004 4.556 0.001 0.000 0.342 173 H C -0.698 174.641 175.328 0.019 0.000 1.048 173 H CA -0.170 55.845 56.048 -0.056 0.000 1.204 173 H CB 1.119 30.866 29.762 -0.026 0.000 1.493 173 H HN 0.767 nan 8.280 nan 0.000 0.511 174 H N 2.877 121.809 119.070 -0.231 0.000 2.473 174 H HA 0.178 4.734 4.556 0.001 0.000 0.327 174 H C -0.747 174.344 175.328 -0.395 0.000 1.105 174 H CA -0.419 55.499 56.048 -0.217 0.000 1.280 174 H CB 1.113 30.730 29.762 -0.241 0.000 1.450 174 H HN 0.503 nan 8.280 nan 0.000 0.492 175 Y N 1.524 121.827 120.300 0.005 0.000 2.363 175 Y HA 0.219 4.770 4.550 0.001 0.000 0.325 175 Y C 0.004 175.838 175.900 -0.109 0.000 0.984 175 Y CA -0.653 57.429 58.100 -0.030 0.000 1.248 175 Y CB 1.659 40.106 38.460 -0.022 0.000 1.116 175 Y HN 0.496 nan 8.280 nan 0.000 0.470 176 T N 1.464 115.972 114.554 -0.076 0.000 2.887 176 T HA 0.662 5.012 4.350 0.001 0.000 0.288 176 T C -0.505 173.989 174.700 -0.344 0.000 1.021 176 T CA -1.071 60.861 62.100 -0.280 0.000 1.000 176 T CB 1.585 70.132 68.868 -0.535 0.000 1.034 176 T HN 0.378 nan 8.240 nan 0.000 0.467 177 S N 1.452 116.921 115.700 -0.384 0.000 2.756 177 S HA 0.454 4.925 4.470 0.001 0.000 0.303 177 S C -1.376 173.060 174.600 -0.272 0.000 1.135 177 S CA -0.746 57.283 58.200 -0.285 0.000 1.066 177 S CB 0.290 63.415 63.200 -0.125 0.000 1.008 177 S HN 0.577 nan 8.310 nan 0.000 0.482 178 Y N 2.029 122.346 120.300 0.028 0.000 2.326 178 Y HA 0.536 5.086 4.550 0.001 0.000 0.337 178 Y C 0.874 176.886 175.900 0.188 0.000 1.023 178 Y CA -0.718 57.500 58.100 0.197 0.000 1.143 178 Y CB 0.823 39.369 38.460 0.143 0.000 1.183 178 Y HN 0.352 nan 8.280 nan 0.000 0.485 179 R N 1.536 122.311 120.500 0.458 0.000 2.480 179 R HA 0.439 4.780 4.340 0.001 0.000 0.306 179 R C -0.607 175.914 176.300 0.368 0.000 0.958 179 R CA -0.811 55.511 56.100 0.371 0.000 0.861 179 R CB 2.074 32.496 30.300 0.204 0.000 1.171 179 R HN 0.605 nan 8.270 nan 0.000 0.445 180 S N 1.142 116.991 115.700 0.249 0.000 2.584 180 S HA 0.121 4.592 4.470 0.001 0.000 0.273 180 S C 0.877 175.481 174.600 0.007 0.000 1.311 180 S CA -0.420 57.760 58.200 -0.033 0.000 1.034 180 S CB 0.757 63.743 63.200 -0.357 0.000 0.939 180 S HN 0.548 nan 8.310 nan 0.000 0.513 181 K N 1.979 122.362 120.400 -0.029 0.000 2.365 181 K HA 0.066 4.387 4.320 0.001 0.000 0.197 181 K C 0.656 177.223 176.600 -0.055 0.000 1.042 181 K CA 0.361 56.626 56.287 -0.036 0.000 0.987 181 K CB 0.061 32.526 32.500 -0.059 0.000 0.779 181 K HN 0.466 nan 8.250 nan 0.000 0.484 182 K N 1.162 121.506 120.400 -0.092 0.000 2.168 182 K HA 0.216 4.536 4.320 0.001 0.000 0.258 182 K C -0.534 176.029 176.600 -0.061 0.000 1.010 182 K CA -0.344 55.892 56.287 -0.085 0.000 0.929 182 K CB 0.872 33.297 32.500 -0.125 0.000 0.998 182 K HN -0.029 nan 8.250 nan 0.000 0.479 183 A N 2.307 125.103 122.820 -0.040 0.000 2.511 183 A HA 0.056 4.377 4.320 0.001 0.000 0.242 183 A C 1.228 178.800 177.584 -0.021 0.000 1.069 183 A CA -0.338 51.686 52.037 -0.022 0.000 0.763 183 A CB 0.372 19.364 19.000 -0.014 0.000 1.001 183 A HN 0.640 nan 8.150 nan 0.000 0.498 184 V N 3.447 123.361 119.914 -0.000 0.000 2.407 184 V HA -0.313 3.808 4.120 0.001 0.000 0.248 184 V C 2.568 178.669 176.094 0.011 0.000 1.055 184 V CA 2.526 64.837 62.300 0.018 0.000 1.049 184 V CB -1.214 30.631 31.823 0.036 0.000 0.662 184 V HN 1.066 nan 8.190 nan 0.000 0.455 185 R N 1.835 122.338 120.500 0.005 0.000 2.189 185 R HA 0.046 4.387 4.340 0.001 0.000 0.223 185 R C 1.950 178.248 176.300 -0.003 0.000 1.092 185 R CA 1.431 57.534 56.100 0.004 0.000 0.989 185 R CB -0.646 29.656 30.300 0.004 0.000 0.876 185 R HN 0.391 nan 8.270 nan 0.000 0.457 186 A N 1.071 123.883 122.820 -0.013 0.000 2.238 186 A HA 0.262 4.583 4.320 0.001 0.000 0.208 186 A C 0.695 178.261 177.584 -0.030 0.000 1.177 186 A CA 0.032 52.056 52.037 -0.020 0.000 0.804 186 A CB 0.036 19.021 19.000 -0.026 0.000 0.823 186 A HN 0.195 nan 8.150 nan 0.000 0.482 187 L N -0.324 120.881 121.223 -0.030 0.000 2.344 187 L HA 0.368 4.709 4.340 0.001 0.000 0.272 187 L C -0.319 176.549 176.870 -0.003 0.000 1.035 187 L CA -0.494 54.322 54.840 -0.039 0.000 0.807 187 L CB 2.000 44.026 42.059 -0.056 0.000 1.237 187 L HN -0.076 nan 8.230 nan 0.000 0.442 188 T N 3.358 117.910 114.554 -0.003 0.000 2.853 188 T HA 0.381 4.731 4.350 0.001 0.000 0.317 188 T C 0.154 174.877 174.700 0.038 0.000 1.059 188 T CA -0.610 61.499 62.100 0.016 0.000 0.954 188 T CB 0.433 69.305 68.868 0.006 0.000 0.994 188 T HN 0.247 nan 8.240 nan 0.000 0.479 189 M N 5.624 125.260 119.600 0.059 0.000 2.239 189 M HA 0.246 4.727 4.480 0.001 0.000 0.348 189 M C -1.778 174.556 176.300 0.057 0.000 1.239 189 M CA -2.707 52.638 55.300 0.075 0.000 1.114 189 M CB -0.184 32.450 32.600 0.057 0.000 1.641 189 M HN 0.314 nan 8.290 nan 0.000 0.453 190 P HA 0.296 nan 4.420 nan 0.000 0.277 190 P C 0.058 177.430 177.300 0.120 0.000 1.271 190 P CA -0.332 62.807 63.100 0.066 0.000 0.795 190 P CB 0.522 32.251 31.700 0.049 0.000 1.101 191 G N -0.534 108.376 108.800 0.183 0.000 2.510 191 G HA2 0.295 4.256 3.960 0.001 0.000 0.280 191 G HA3 0.295 4.256 3.960 0.001 0.000 0.280 191 G C -0.989 174.109 174.900 0.330 0.000 1.386 191 G CA -0.734 44.515 45.100 0.248 0.000 1.047 191 G HN 0.452 nan 8.290 nan 0.000 0.527 192 F N 2.226 122.278 119.950 0.171 0.000 2.538 192 F HA 0.357 4.885 4.527 0.001 0.000 0.371 192 F C 0.903 176.768 175.800 0.108 0.000 1.087 192 F CA 0.253 58.295 58.000 0.070 0.000 1.250 192 F CB 0.319 39.306 39.000 -0.022 0.000 1.110 192 F HN 0.675 nan 8.300 nan 0.000 0.570 193 H N 3.511 122.182 119.070 -0.664 0.000 2.905 193 H HA 0.430 4.987 4.556 0.001 0.000 0.280 193 H C -1.925 172.823 175.328 -0.966 0.000 1.445 193 H CA -1.163 54.519 56.048 -0.609 0.000 1.165 193 H CB 0.712 30.201 29.762 -0.454 0.000 1.857 193 H HN 0.469 nan 8.280 nan 0.000 0.567 194 F N -0.230 119.611 119.950 -0.182 0.000 2.579 194 F HA 0.574 5.102 4.527 0.001 0.000 0.324 194 F C -0.000 175.711 175.800 -0.147 0.000 1.058 194 F CA -0.691 57.180 58.000 -0.216 0.000 0.944 194 F CB 2.566 41.513 39.000 -0.089 0.000 1.245 194 F HN 0.457 nan 8.300 nan 0.000 0.477 195 T N 0.942 115.504 114.554 0.012 0.000 2.890 195 T HA 0.251 4.602 4.350 0.001 0.000 0.295 195 T C -1.360 173.315 174.700 -0.042 0.000 0.993 195 T CA -0.805 61.268 62.100 -0.045 0.000 0.979 195 T CB 0.840 69.635 68.868 -0.123 0.000 0.967 195 T HN 0.290 nan 8.240 nan 0.000 0.441 196 D N 2.781 123.161 120.400 -0.033 0.000 2.348 196 D HA 0.407 5.048 4.640 0.001 0.000 0.253 196 D C -0.188 176.077 176.300 -0.060 0.000 1.161 196 D CA 0.012 53.985 54.000 -0.044 0.000 0.876 196 D CB 0.859 41.643 40.800 -0.028 0.000 1.160 196 D HN 0.350 nan 8.370 nan 0.000 0.459 197 I N 1.712 122.236 120.570 -0.077 0.000 2.498 197 I HA 0.309 4.480 4.170 0.001 0.000 0.290 197 I C 0.191 176.274 176.117 -0.057 0.000 1.032 197 I CA -0.650 60.599 61.300 -0.084 0.000 1.073 197 I CB 2.044 39.965 38.000 -0.133 0.000 1.251 197 I HN 0.025 nan 8.210 nan 0.000 0.426 198 R N 6.493 126.977 120.500 -0.026 0.000 2.358 198 R HA 0.545 4.886 4.340 0.001 0.000 0.309 198 R C -1.676 174.648 176.300 0.040 0.000 1.026 198 R CA -0.555 55.559 56.100 0.023 0.000 0.909 198 R CB 0.919 31.254 30.300 0.058 0.000 1.153 198 R HN 0.662 nan 8.270 nan 0.000 0.515 199 L N 4.724 125.980 121.223 0.056 0.000 2.264 199 L HA 0.372 4.712 4.340 0.001 0.000 0.289 199 L C -0.819 176.162 176.870 0.186 0.000 1.044 199 L CA -0.318 54.578 54.840 0.093 0.000 0.807 199 L CB 1.326 43.419 42.059 0.056 0.000 1.192 199 L HN 0.677 nan 8.230 nan 0.000 0.425 200 Q N 5.053 124.972 119.800 0.197 0.000 2.365 200 Q HA 0.410 4.751 4.340 0.001 0.000 0.269 200 Q C -0.894 175.223 176.000 0.194 0.000 1.061 200 Q CA -0.532 55.391 55.803 0.200 0.000 0.816 200 Q CB 3.310 32.168 28.738 0.200 0.000 1.325 200 Q HN 0.603 nan 8.270 nan 0.000 0.446 201 M N 4.416 124.115 119.600 0.164 0.000 2.055 201 M HA 0.241 4.722 4.480 0.001 0.000 0.347 201 M C -0.444 175.915 176.300 0.098 0.000 1.123 201 M CA -0.158 55.229 55.300 0.145 0.000 1.035 201 M CB 0.438 33.131 32.600 0.155 0.000 1.484 201 M HN 0.766 nan 8.290 nan 0.000 0.428 202 L N 3.686 124.957 121.223 0.081 0.000 2.179 202 L HA 0.123 4.464 4.340 0.001 0.000 0.208 202 L C 0.564 177.450 176.870 0.027 0.000 1.096 202 L CA 0.754 55.620 54.840 0.043 0.000 0.779 202 L CB -0.204 41.873 42.059 0.031 0.000 0.922 202 L HN 0.662 nan 8.230 nan 0.000 0.443 203 R N 0.241 120.750 120.500 0.016 0.000 2.668 203 R HA 0.482 4.823 4.340 0.001 0.000 0.272 203 R C -1.274 175.000 176.300 -0.044 0.000 1.019 203 R CA -0.789 55.308 56.100 -0.004 0.000 0.894 203 R CB 2.244 32.555 30.300 0.018 0.000 1.228 203 R HN -0.076 nan 8.270 nan 0.000 0.460 204 K N 0.938 121.311 120.400 -0.045 0.000 2.523 204 K HA 0.503 4.824 4.320 0.001 0.000 0.257 204 K C -1.533 174.971 176.600 -0.161 0.000 0.932 204 K CA -1.116 55.081 56.287 -0.149 0.000 0.812 204 K CB 2.899 35.437 32.500 0.062 0.000 1.326 204 K HN 0.423 nan 8.250 nan 0.000 0.433 205 K N 2.360 122.586 120.400 -0.290 0.000 2.578 205 K HA 0.209 4.530 4.320 0.001 0.000 0.250 205 K C -1.024 175.444 176.600 -0.220 0.000 0.955 205 K CA -0.557 55.635 56.287 -0.159 0.000 0.825 205 K CB 0.933 33.414 32.500 -0.033 0.000 1.151 205 K HN 0.753 nan 8.250 nan 0.000 0.432 206 K N 3.208 123.521 120.400 -0.145 0.000 3.071 206 K HA -0.190 4.131 4.320 0.001 0.000 0.265 206 K C -1.020 175.499 176.600 -0.135 0.000 1.060 206 K CA 1.094 57.314 56.287 -0.112 0.000 0.767 206 K CB -1.243 31.209 32.500 -0.080 0.000 1.241 206 K HN 0.932 nan 8.250 nan 0.000 0.486 207 D N -0.322 119.979 120.400 -0.165 0.000 2.702 207 D HA -0.226 4.415 4.640 0.001 0.000 0.233 207 D C 0.676 176.922 176.300 -0.090 0.000 1.164 207 D CA 1.858 55.828 54.000 -0.049 0.000 0.638 207 D CB -0.442 40.348 40.800 -0.017 0.000 1.041 207 D HN 0.826 nan 8.370 nan 0.000 0.422 208 E N -1.381 118.553 120.200 -0.443 0.000 2.701 208 E HA -0.038 4.313 4.350 0.001 0.000 0.201 208 E C -0.414 176.017 176.600 -0.282 0.000 0.961 208 E CA -0.337 55.941 56.400 -0.204 0.000 1.659 208 E CB 0.717 30.392 29.700 -0.041 0.000 1.970 208 E HN 0.178 nan 8.360 nan 0.000 1.021 209 Y N 0.582 120.420 120.300 -0.770 0.000 2.350 209 Y HA 0.570 5.121 4.550 0.001 0.000 0.338 209 Y C -1.807 173.495 175.900 -0.997 0.000 0.961 209 Y CA -0.880 56.862 58.100 -0.596 0.000 1.100 209 Y CB 0.850 39.119 38.460 -0.318 0.000 1.179 209 Y HN -0.134 nan 8.280 nan 0.000 0.454 210 F N 3.695 123.081 119.950 -0.940 0.000 2.565 210 F HA 0.433 4.961 4.527 0.001 0.000 0.313 210 F C -0.503 174.814 175.800 -0.805 0.000 1.091 210 F CA -0.991 56.511 58.000 -0.831 0.000 0.915 210 F CB 2.170 40.611 39.000 -0.932 0.000 1.208 210 F HN 0.442 nan 8.300 nan 0.000 0.453 211 E N 3.656 123.656 120.200 -0.333 0.000 2.155 211 E HA 0.601 4.952 4.350 0.001 0.000 0.264 211 E C -1.645 174.967 176.600 0.021 0.000 0.886 211 E CA -0.407 55.893 56.400 -0.166 0.000 0.752 211 E CB 1.182 30.810 29.700 -0.119 0.000 1.133 211 E HN 0.616 nan 8.360 nan 0.000 0.414 212 L N 4.084 125.354 121.223 0.080 0.000 2.330 212 L HA 0.596 4.937 4.340 0.001 0.000 0.271 212 L C -0.919 176.059 176.870 0.179 0.000 1.013 212 L CA -1.156 53.771 54.840 0.145 0.000 0.816 212 L CB 1.416 43.572 42.059 0.163 0.000 1.287 212 L HN 0.601 nan 8.230 nan 0.000 0.435 213 Y N 1.156 121.482 120.300 0.043 0.000 2.513 213 Y HA 0.494 5.044 4.550 0.001 0.000 0.340 213 Y C -1.134 174.781 175.900 0.024 0.000 1.055 213 Y CA -0.609 57.502 58.100 0.019 0.000 1.020 213 Y CB 2.024 40.493 38.460 0.016 0.000 1.301 213 Y HN 0.634 nan 8.280 nan 0.000 0.453 214 E N 3.998 123.775 120.200 -0.706 0.000 2.321 214 E HA 0.787 5.137 4.350 0.001 0.000 0.278 214 E C -2.066 174.210 176.600 -0.540 0.000 0.902 214 E CA -0.928 55.225 56.400 -0.412 0.000 0.758 214 E CB 1.773 31.346 29.700 -0.212 0.000 1.213 214 E HN 0.844 nan 8.360 nan 0.000 0.426 215 A N 2.483 125.163 122.820 -0.233 0.000 2.371 215 A HA 0.770 5.091 4.320 0.001 0.000 0.311 215 A C -1.082 176.472 177.584 -0.051 0.000 1.068 215 A CA -0.576 51.393 52.037 -0.113 0.000 0.744 215 A CB 1.960 20.972 19.000 0.019 0.000 1.239 215 A HN 0.421 nan 8.150 nan 0.000 0.435 216 S N 0.197 115.883 115.700 -0.023 0.000 2.547 216 S HA 0.685 5.156 4.470 0.001 0.000 0.281 216 S C -1.042 173.567 174.600 0.015 0.000 1.118 216 S CA -0.496 57.690 58.200 -0.025 0.000 0.947 216 S CB 1.823 64.989 63.200 -0.056 0.000 1.053 216 S HN 0.764 nan 8.310 nan 0.000 0.482 217 V N 1.983 121.892 119.914 -0.008 0.000 2.577 217 V HA 0.750 4.871 4.120 0.001 0.000 0.303 217 V C -0.145 175.891 176.094 -0.096 0.000 1.042 217 V CA -0.791 61.508 62.300 -0.002 0.000 0.872 217 V CB 1.711 33.568 31.823 0.056 0.000 0.998 217 V HN 1.024 nan 8.190 nan 0.000 0.423 218 A N 6.052 128.723 122.820 -0.248 0.000 2.301 218 A HA 0.923 5.244 4.320 0.001 0.000 0.298 218 A C 0.078 177.508 177.584 -0.256 0.000 1.185 218 A CA -0.393 51.446 52.037 -0.329 0.000 0.830 218 A CB 0.438 18.912 19.000 -0.877 0.000 1.112 218 A HN 1.023 nan 8.150 nan 0.000 0.508 219 R N 1.277 121.703 120.500 -0.122 0.000 2.716 219 R HA 0.577 4.917 4.340 0.001 0.000 0.271 219 R C -1.622 174.676 176.300 -0.003 0.000 1.028 219 R CA -0.883 55.152 56.100 -0.109 0.000 0.883 219 R CB 0.687 30.995 30.300 0.012 0.000 1.250 219 R HN 0.499 nan 8.270 nan 0.000 0.465 220 Y N 0.055 120.480 120.300 0.208 0.000 2.334 220 Y HA 0.303 4.854 4.550 0.001 0.000 0.325 220 Y C 1.285 177.373 175.900 0.313 0.000 1.308 220 Y CA -0.300 57.995 58.100 0.324 0.000 1.389 220 Y CB 1.277 39.858 38.460 0.201 0.000 1.328 220 Y HN 0.640 nan 8.280 nan 0.000 0.532 221 S N 0.625 116.664 115.700 0.566 0.000 2.558 221 S HA -0.067 4.404 4.470 0.001 0.000 0.288 221 S C 0.559 175.240 174.600 0.135 0.000 1.318 221 S CA -0.559 57.757 58.200 0.193 0.000 1.056 221 S CB 0.148 63.471 63.200 0.206 0.000 0.853 221 S HN 0.648 nan 8.310 nan 0.000 0.505 222 D N 2.659 123.080 120.400 0.036 0.000 2.347 222 D HA 0.097 4.738 4.640 0.001 0.000 0.213 222 D C 0.353 176.670 176.300 0.029 0.000 0.985 222 D CA 0.342 54.364 54.000 0.038 0.000 0.879 222 D CB -0.022 40.782 40.800 0.007 0.000 0.919 222 D HN 0.459 nan 8.370 nan 0.000 0.526 223 L N 2.375 123.612 121.223 0.022 0.000 2.416 223 L HA 0.200 4.541 4.340 0.001 0.000 0.272 223 L C -1.833 175.052 176.870 0.025 0.000 1.161 223 L CA -1.571 53.279 54.840 0.016 0.000 0.845 223 L CB -0.069 41.995 42.059 0.009 0.000 1.119 223 L HN -0.238 nan 8.230 nan 0.000 0.464 224 P HA 0.146 nan 4.420 nan 0.000 0.271 224 P C -0.703 176.601 177.300 0.008 0.000 1.218 224 P CA -0.416 62.691 63.100 0.012 0.000 0.780 224 P CB 0.712 32.417 31.700 0.007 0.000 0.901 225 E N 1.457 121.658 120.200 0.002 0.000 2.283 225 E HA 0.264 4.615 4.350 0.001 0.000 0.267 225 E C -0.395 176.201 176.600 -0.007 0.000 1.045 225 E CA -0.691 55.707 56.400 -0.004 0.000 0.884 225 E CB 0.813 30.505 29.700 -0.013 0.000 1.106 225 E HN 0.269 nan 8.360 nan 0.000 0.408 226 K N 0.000 120.394 120.400 -0.010 0.000 2.780 226 K HA 0.000 4.321 4.320 0.001 0.000 0.191 226 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 226 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543