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 1yau_1_C DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.054 176.117 -0.104 0.000 1.063 12 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 12 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 13 T N -0.154 114.332 114.554 -0.114 0.000 3.313 13 T HA 0.736 5.086 4.350 0.000 0.000 0.263 13 T C -0.225 174.357 174.700 -0.197 0.000 0.983 13 T CA -0.316 61.685 62.100 -0.165 0.000 0.963 13 T CB -0.259 68.525 68.868 -0.141 0.000 1.141 13 T HN 0.093 nan 8.240 nan 0.000 0.526 14 V N 1.703 121.496 119.914 -0.202 0.000 2.604 14 V HA 0.548 4.668 4.120 0.000 0.000 0.305 14 V C -0.692 175.280 176.094 -0.204 0.000 1.043 14 V CA -1.182 61.035 62.300 -0.138 0.000 0.888 14 V CB 1.598 33.400 31.823 -0.035 0.000 0.995 14 V HN 0.540 nan 8.190 nan 0.000 0.429 15 F N 2.869 122.804 119.950 -0.027 0.000 2.429 15 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 15 F C 1.150 176.960 175.800 0.017 0.000 1.109 15 F CA 0.175 58.159 58.000 -0.027 0.000 1.232 15 F CB 1.288 40.269 39.000 -0.033 0.000 1.157 15 F HN 0.579 nan 8.300 nan 0.000 0.564 16 S N 2.535 118.372 115.700 0.228 0.000 2.652 16 S HA 0.363 4.833 4.470 0.000 0.000 0.270 16 S C -1.940 172.769 174.600 0.183 0.000 1.243 16 S CA -1.192 57.148 58.200 0.232 0.000 0.999 16 S CB 1.359 64.788 63.200 0.382 0.000 0.973 16 S HN 0.377 nan 8.310 nan 0.000 0.544 17 P HA -0.077 nan 4.420 nan 0.000 0.217 17 P C 0.281 177.626 177.300 0.076 0.000 1.148 17 P CA 1.221 64.375 63.100 0.090 0.000 0.828 17 P CB -0.046 31.699 31.700 0.075 0.000 0.783 18 D N -2.178 118.284 120.400 0.102 0.000 2.328 18 D HA 0.168 4.808 4.640 0.000 0.000 0.226 18 D C 1.279 177.612 176.300 0.055 0.000 1.066 18 D CA 0.688 54.729 54.000 0.069 0.000 0.861 18 D CB -0.482 40.365 40.800 0.079 0.000 0.912 18 D HN 0.093 nan 8.370 nan 0.000 0.521 19 G N 1.315 110.174 108.800 0.099 0.000 2.149 19 G HA2 -0.312 3.648 3.960 0.000 0.000 0.235 19 G HA3 -0.312 3.648 3.960 0.000 0.000 0.235 19 G C 0.229 175.252 174.900 0.204 0.000 1.018 19 G CA -0.328 44.879 45.100 0.178 0.000 0.728 19 G HN 0.277 nan 8.290 nan 0.000 0.508 20 R N -1.018 119.488 120.500 0.009 0.000 2.598 20 R HA 0.696 5.036 4.340 0.000 0.000 0.279 20 R C 0.276 176.340 176.300 -0.393 0.000 0.984 20 R CA -0.826 55.091 56.100 -0.304 0.000 0.999 20 R CB 1.077 30.952 30.300 -0.708 0.000 1.114 20 R HN 0.169 nan 8.270 nan 0.000 0.493 21 L N 3.530 124.467 121.223 -0.476 0.000 2.360 21 L HA 0.242 4.582 4.340 0.000 0.000 0.265 21 L C 0.322 176.919 176.870 -0.457 0.000 1.066 21 L CA -0.277 54.296 54.840 -0.446 0.000 0.929 21 L CB 0.373 42.191 42.059 -0.401 0.000 1.306 21 L HN 0.676 nan 8.230 nan 0.000 0.434 22 F N 0.177 119.933 119.950 -0.324 0.000 2.134 22 F HA -0.196 4.331 4.527 0.000 0.000 0.299 22 F C 2.481 177.763 175.800 -0.864 0.000 1.097 22 F CA 1.174 58.823 58.000 -0.584 0.000 1.264 22 F CB -0.091 38.555 39.000 -0.589 0.000 1.001 22 F HN 0.529 nan 8.300 nan 0.000 0.479 23 Q N 0.200 119.767 119.800 -0.389 0.000 2.152 23 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 23 Q C 2.564 178.492 176.000 -0.121 0.000 0.985 23 Q CA 1.548 57.219 55.803 -0.219 0.000 0.863 23 Q CB -0.826 27.858 28.738 -0.091 0.000 0.904 23 Q HN 0.313 nan 8.270 nan 0.000 0.422 24 V N 0.972 120.798 119.914 -0.147 0.000 2.358 24 V HA -0.220 3.900 4.120 0.000 0.000 0.246 24 V C 2.095 178.164 176.094 -0.041 0.000 1.047 24 V CA 1.746 64.000 62.300 -0.076 0.000 1.035 24 V CB -0.480 31.284 31.823 -0.098 0.000 0.658 24 V HN 0.374 nan 8.190 nan 0.000 0.452 25 E N -0.812 119.327 120.200 -0.101 0.000 2.110 25 E HA -0.203 4.147 4.350 0.000 0.000 0.193 25 E C 2.134 178.856 176.600 0.204 0.000 0.988 25 E CA 1.544 57.950 56.400 0.010 0.000 0.804 25 E CB -0.233 29.451 29.700 -0.027 0.000 0.745 25 E HN 0.747 nan 8.360 nan 0.000 0.458 26 Y N 0.279 120.630 120.300 0.086 0.000 2.293 26 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 26 Y C 2.580 178.508 175.900 0.046 0.000 1.137 26 Y CA -0.015 58.127 58.100 0.070 0.000 1.202 26 Y CB -0.074 38.428 38.460 0.069 0.000 0.990 26 Y HN 0.097 nan 8.280 nan 0.000 0.537 27 A N 0.846 123.779 122.820 0.188 0.000 1.933 27 A HA -0.200 4.120 4.320 0.000 0.000 0.218 27 A C 2.103 179.747 177.584 0.100 0.000 1.175 27 A CA 1.354 53.463 52.037 0.120 0.000 0.628 27 A CB -0.568 18.485 19.000 0.088 0.000 0.814 27 A HN 0.379 nan 8.150 nan 0.000 0.444 28 R N -0.496 120.062 120.500 0.097 0.000 2.152 28 R HA -0.106 4.234 4.340 0.000 0.000 0.232 28 R C 1.895 178.241 176.300 0.078 0.000 1.117 28 R CA 1.168 57.315 56.100 0.078 0.000 0.981 28 R CB -0.155 30.187 30.300 0.070 0.000 0.870 28 R HN 0.462 nan 8.270 nan 0.000 0.451 29 E N 0.492 120.753 120.200 0.102 0.000 2.118 29 E HA -0.180 4.170 4.350 0.000 0.000 0.195 29 E C 1.937 178.565 176.600 0.047 0.000 0.992 29 E CA 1.485 57.929 56.400 0.073 0.000 0.804 29 E CB -0.240 29.504 29.700 0.074 0.000 0.741 29 E HN 0.364 nan 8.360 nan 0.000 0.458 30 A N 0.796 123.647 122.820 0.052 0.000 1.930 30 A HA -0.122 4.198 4.320 0.000 0.000 0.217 30 A C 2.605 180.206 177.584 0.028 0.000 1.175 30 A CA 1.322 53.380 52.037 0.036 0.000 0.627 30 A CB -0.588 18.439 19.000 0.045 0.000 0.815 30 A HN 0.144 nan 8.150 nan 0.000 0.443 31 V N 0.484 120.418 119.914 0.033 0.000 2.407 31 V HA -0.279 3.841 4.120 0.000 0.000 0.248 31 V C 2.307 178.407 176.094 0.010 0.000 1.055 31 V CA 2.266 64.579 62.300 0.020 0.000 1.049 31 V CB -0.682 31.157 31.823 0.026 0.000 0.662 31 V HN 0.560 nan 8.190 nan 0.000 0.455 32 K N 0.205 120.615 120.400 0.017 0.000 2.280 32 K HA -0.126 4.194 4.320 0.000 0.000 0.202 32 K C 1.823 178.425 176.600 0.002 0.000 1.047 32 K CA 0.790 57.083 56.287 0.010 0.000 0.942 32 K CB -0.126 32.385 32.500 0.018 0.000 0.739 32 K HN 0.444 nan 8.250 nan 0.000 0.457 33 K N 0.543 120.945 120.400 0.003 0.000 2.400 33 K HA 0.048 4.368 4.320 0.000 0.000 0.194 33 K C 1.110 177.705 176.600 -0.008 0.000 1.033 33 K CA 0.196 56.481 56.287 -0.002 0.000 1.021 33 K CB 0.074 32.573 32.500 -0.001 0.000 0.808 33 K HN 0.083 nan 8.250 nan 0.000 0.505 34 G N 1.169 109.963 108.800 -0.010 0.000 2.606 34 G HA2 0.100 4.060 3.960 0.000 0.000 0.252 34 G HA3 0.100 4.060 3.960 0.000 0.000 0.252 34 G C -0.292 174.593 174.900 -0.025 0.000 1.206 34 G CA -0.410 44.679 45.100 -0.018 0.000 0.861 34 G HN 0.017 nan 8.290 nan 0.000 0.561 35 S N -0.668 115.014 115.700 -0.030 0.000 2.579 35 S HA 0.288 4.758 4.470 0.000 0.000 0.275 35 S C 0.797 175.369 174.600 -0.047 0.000 1.345 35 S CA -0.167 58.011 58.200 -0.037 0.000 1.031 35 S CB 0.592 63.769 63.200 -0.038 0.000 0.892 35 S HN 0.640 nan 8.310 nan 0.000 0.529 36 T N 2.979 117.502 114.554 -0.051 0.000 2.884 36 T HA 0.576 4.926 4.350 0.000 0.000 0.298 36 T C 0.056 174.712 174.700 -0.074 0.000 0.998 36 T CA -0.324 61.740 62.100 -0.061 0.000 1.124 36 T CB 0.884 69.715 68.868 -0.062 0.000 0.931 36 T HN 0.719 nan 8.240 nan 0.000 0.531 37 A N 2.550 125.321 122.820 -0.082 0.000 2.594 37 A HA 0.898 5.218 4.320 0.000 0.000 0.291 37 A C -1.478 176.045 177.584 -0.101 0.000 1.105 37 A CA -1.003 50.978 52.037 -0.093 0.000 0.694 37 A CB 1.292 20.235 19.000 -0.094 0.000 1.291 37 A HN 0.873 nan 8.150 nan 0.000 0.410 38 L N -2.173 118.989 121.223 -0.102 0.000 2.568 38 L HA 1.028 5.368 4.340 0.000 0.000 0.257 38 L C -0.193 176.626 176.870 -0.085 0.000 1.024 38 L CA -0.171 54.605 54.840 -0.106 0.000 0.854 38 L CB 1.501 43.497 42.059 -0.105 0.000 1.460 38 L HN 1.334 nan 8.230 nan 0.000 0.409 39 G N 0.924 109.675 108.800 -0.082 0.000 2.619 39 G HA2 0.794 4.754 3.960 0.000 0.000 0.296 39 G HA3 0.794 4.754 3.960 0.000 0.000 0.296 39 G C -1.378 173.501 174.900 -0.034 0.000 1.334 39 G CA -0.575 44.505 45.100 -0.033 0.000 0.934 39 G HN 1.179 nan 8.290 nan 0.000 0.476 40 M N -0.010 119.615 119.600 0.041 0.000 2.413 40 M HA 0.622 5.102 4.480 0.000 0.000 0.287 40 M C -1.653 174.751 176.300 0.174 0.000 1.186 40 M CA -0.930 54.406 55.300 0.060 0.000 0.927 40 M CB 2.379 35.049 32.600 0.117 0.000 1.715 40 M HN 0.284 nan 8.290 nan 0.000 0.478 41 K N 2.713 123.193 120.400 0.134 0.000 2.218 41 K HA 0.648 4.968 4.320 0.000 0.000 0.276 41 K C -0.997 175.767 176.600 0.273 0.000 1.022 41 K CA -0.168 56.171 56.287 0.086 0.000 0.946 41 K CB 0.815 33.334 32.500 0.031 0.000 1.000 41 K HN 0.561 nan 8.250 nan 0.000 0.468 42 F N -0.704 119.315 119.950 0.115 0.000 2.835 42 F HA 0.690 5.217 4.527 0.000 0.000 0.373 42 F C -0.476 175.358 175.800 0.057 0.000 1.209 42 F CA -1.779 56.276 58.000 0.091 0.000 1.082 42 F CB 0.177 39.223 39.000 0.076 0.000 1.472 42 F HN 0.363 nan 8.300 nan 0.000 0.519 43 A N 1.039 124.033 122.820 0.291 0.000 2.505 43 A HA 0.213 4.533 4.320 0.000 0.000 0.271 43 A C 0.179 177.769 177.584 0.009 0.000 1.112 43 A CA 0.412 52.528 52.037 0.131 0.000 0.781 43 A CB -1.978 17.127 19.000 0.174 0.000 1.059 43 A HN 0.926 nan 8.150 nan 0.000 0.508 44 N N 0.310 118.956 118.700 -0.091 0.000 2.725 44 N HA -0.178 4.562 4.740 0.000 0.000 0.249 44 N C 0.266 175.607 175.510 -0.282 0.000 1.103 44 N CA 1.141 54.115 53.050 -0.125 0.000 0.707 44 N CB -0.895 37.573 38.487 -0.031 0.000 1.043 44 N HN 1.300 nan 8.380 nan 0.000 0.553 45 G N -1.776 106.656 108.800 -0.612 0.000 2.548 45 G HA2 0.667 4.627 3.960 0.000 0.000 0.301 45 G HA3 0.667 4.627 3.960 0.000 0.000 0.301 45 G C -1.822 172.390 174.900 -1.145 0.000 1.349 45 G CA -0.041 44.443 45.100 -1.027 0.000 0.792 45 G HN 0.482 nan 8.290 nan 0.000 0.481 46 V N -0.354 119.068 119.914 -0.820 0.000 3.077 46 V HA 0.770 4.890 4.120 0.000 0.000 0.299 46 V C -1.601 174.593 176.094 0.166 0.000 1.276 46 V CA -0.464 61.698 62.300 -0.230 0.000 0.993 46 V CB 1.859 33.626 31.823 -0.094 0.000 1.076 46 V HN 1.595 nan 8.190 nan 0.000 0.434 47 L N 4.256 125.663 121.223 0.306 0.000 2.303 47 L HA 0.905 5.245 4.340 0.000 0.000 0.256 47 L C -1.555 175.392 176.870 0.129 0.000 1.034 47 L CA -0.745 54.249 54.840 0.258 0.000 0.832 47 L CB 2.140 44.333 42.059 0.223 0.000 1.403 47 L HN 0.574 nan 8.230 nan 0.000 0.419 48 L N 1.648 122.911 121.223 0.066 0.000 2.431 48 L HA 0.674 5.014 4.340 0.000 0.000 0.266 48 L C -1.182 175.634 176.870 -0.091 0.000 0.978 48 L CA -0.411 54.426 54.840 -0.005 0.000 0.822 48 L CB 2.386 44.451 42.059 0.010 0.000 1.310 48 L HN 0.603 nan 8.230 nan 0.000 0.409 49 I N 1.432 121.935 120.570 -0.111 0.000 2.569 49 I HA 0.355 4.525 4.170 0.000 0.000 0.290 49 I C -0.648 175.397 176.117 -0.120 0.000 1.088 49 I CA -0.266 60.945 61.300 -0.148 0.000 1.047 49 I CB 2.343 40.237 38.000 -0.177 0.000 1.237 49 I HN 0.430 nan 8.210 nan 0.000 0.421 50 S N 3.738 119.371 115.700 -0.113 0.000 2.502 50 S HA 0.349 4.819 4.470 0.000 0.000 0.304 50 S C -0.902 173.648 174.600 -0.083 0.000 1.097 50 S CA -0.580 57.564 58.200 -0.094 0.000 1.045 50 S CB 1.378 64.526 63.200 -0.087 0.000 1.019 50 S HN 0.606 nan 8.310 nan 0.000 0.481 51 D N 2.681 123.035 120.400 -0.076 0.000 2.362 51 D HA 0.277 4.917 4.640 0.000 0.000 0.242 51 D C -0.609 175.661 176.300 -0.052 0.000 1.132 51 D CA 0.330 54.292 54.000 -0.062 0.000 0.907 51 D CB 0.576 41.340 40.800 -0.060 0.000 1.195 51 D HN 0.462 nan 8.370 nan 0.000 0.429 52 K N 2.310 122.685 120.400 -0.042 0.000 2.463 52 K HA 0.309 4.629 4.320 0.000 0.000 0.255 52 K C -0.519 176.065 176.600 -0.027 0.000 0.942 52 K CA -0.806 55.460 56.287 -0.034 0.000 0.814 52 K CB 1.827 34.309 32.500 -0.030 0.000 1.122 52 K HN 0.141 nan 8.250 nan 0.000 0.425 53 K N 2.376 122.761 120.400 -0.025 0.000 2.110 53 K HA 0.095 4.415 4.320 0.000 0.000 0.260 53 K C -0.387 176.204 176.600 -0.016 0.000 1.126 53 K CA -0.247 56.028 56.287 -0.020 0.000 1.005 53 K CB 0.220 32.709 32.500 -0.019 0.000 1.336 53 K HN 0.310 nan 8.250 nan 0.000 0.369 54 V N 5.034 124.939 119.914 -0.015 0.000 2.421 54 V HA 0.004 4.124 4.120 0.000 0.000 0.271 54 V C 1.514 177.602 176.094 -0.009 0.000 1.031 54 V CA -0.321 61.972 62.300 -0.012 0.000 1.032 54 V CB 0.471 32.288 31.823 -0.010 0.000 1.009 54 V HN 0.670 nan 8.190 nan 0.000 0.477 55 R N 3.488 123.983 120.500 -0.009 0.000 2.109 55 R HA -0.038 4.302 4.340 0.000 0.000 0.227 55 R C 0.941 177.238 176.300 -0.006 0.000 1.132 55 R CA 1.660 57.756 56.100 -0.007 0.000 0.907 55 R CB -0.462 29.835 30.300 -0.007 0.000 0.825 55 R HN 0.855 nan 8.270 nan 0.000 0.432 56 S N -1.352 114.345 115.700 -0.005 0.000 2.672 56 S HA 0.305 4.775 4.470 0.000 0.000 0.271 56 S C 0.434 175.032 174.600 -0.003 0.000 1.171 56 S CA -0.787 57.411 58.200 -0.004 0.000 0.817 56 S CB 1.834 65.032 63.200 -0.003 0.000 1.150 56 S HN 0.348 nan 8.310 nan 0.000 0.478 57 R N 0.085 120.584 120.500 -0.002 0.000 2.280 57 R HA 0.264 4.604 4.340 0.000 0.000 0.207 57 R C 1.292 177.591 176.300 -0.002 0.000 1.043 57 R CA 0.815 56.914 56.100 -0.002 0.000 1.006 57 R CB -0.881 29.418 30.300 -0.001 0.000 0.885 57 R HN 0.599 nan 8.270 nan 0.000 0.467 58 L N 0.647 121.869 121.223 -0.002 0.000 2.313 58 L HA 0.120 4.460 4.340 0.000 0.000 0.214 58 L C 1.060 177.929 176.870 -0.002 0.000 1.119 58 L CA 0.166 55.005 54.840 -0.002 0.000 0.809 58 L CB -0.200 41.858 42.059 -0.002 0.000 0.933 58 L HN 0.175 nan 8.230 nan 0.000 0.449 59 I N 1.334 121.902 120.570 -0.003 0.000 2.556 59 I HA -0.028 4.142 4.170 0.000 0.000 0.284 59 I C 0.553 176.668 176.117 -0.003 0.000 1.114 59 I CA 0.138 61.435 61.300 -0.004 0.000 1.418 59 I CB 1.087 39.084 38.000 -0.005 0.000 1.394 59 I HN 0.075 nan 8.210 nan 0.000 0.552 60 E N 5.274 125.472 120.200 -0.003 0.000 2.180 60 E HA 0.054 4.404 4.350 0.000 0.000 0.283 60 E C 0.571 177.169 176.600 -0.004 0.000 1.061 60 E CA -0.279 56.119 56.400 -0.003 0.000 0.861 60 E CB 0.858 30.556 29.700 -0.003 0.000 1.056 60 E HN 0.370 nan 8.360 nan 0.000 0.407 61 Q N 3.386 123.184 119.800 -0.003 0.000 2.212 61 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 61 Q C 0.641 176.639 176.000 -0.004 0.000 0.950 61 Q CA 1.053 56.853 55.803 -0.004 0.000 0.863 61 Q CB -0.631 28.106 28.738 -0.002 0.000 0.944 61 Q HN 0.566 nan 8.270 nan 0.000 0.465 62 N N 0.573 119.272 118.700 -0.002 0.000 2.731 62 N HA -0.063 4.677 4.740 0.000 0.000 0.199 62 N C -0.305 175.201 175.510 -0.006 0.000 1.206 62 N CA 0.576 53.625 53.050 -0.002 0.000 0.955 62 N CB 0.030 38.517 38.487 -0.001 0.000 0.997 62 N HN 0.069 nan 8.380 nan 0.000 0.449 63 S N -0.370 115.325 115.700 -0.009 0.000 2.651 63 S HA 0.380 4.850 4.470 0.000 0.000 0.279 63 S C -0.130 174.462 174.600 -0.015 0.000 1.148 63 S CA -0.711 57.482 58.200 -0.011 0.000 0.837 63 S CB 1.475 64.670 63.200 -0.008 0.000 1.138 63 S HN 0.072 nan 8.310 nan 0.000 0.478 64 I N 1.804 122.364 120.570 -0.016 0.000 3.775 64 I HA -0.174 3.996 4.170 0.000 0.000 0.126 64 I C 0.032 176.133 176.117 -0.027 0.000 1.037 64 I CA 0.525 61.813 61.300 -0.020 0.000 2.738 64 I CB -1.186 36.805 38.000 -0.016 0.000 1.374 64 I HN 0.423 nan 8.210 nan 0.000 0.342 65 E N 3.514 123.695 120.200 -0.031 0.000 2.452 65 E HA -0.011 4.339 4.350 0.000 0.000 0.261 65 E C 1.401 177.970 176.600 -0.051 0.000 0.987 65 E CA -0.084 56.292 56.400 -0.040 0.000 0.926 65 E CB 0.545 30.220 29.700 -0.043 0.000 0.934 65 E HN 0.219 nan 8.360 nan 0.000 0.452 66 K N 1.584 121.950 120.400 -0.057 0.000 2.103 66 K HA 0.094 4.414 4.320 0.000 0.000 0.204 66 K C 0.840 177.386 176.600 -0.091 0.000 1.052 66 K CA 0.570 56.815 56.287 -0.069 0.000 0.945 66 K CB 0.092 32.552 32.500 -0.066 0.000 0.722 66 K HN 0.479 nan 8.250 nan 0.000 0.443 67 I N 2.872 123.387 120.570 -0.093 0.000 2.352 67 I HA 0.043 4.213 4.170 0.000 0.000 0.290 67 I C -0.042 176.001 176.117 -0.125 0.000 1.036 67 I CA -0.257 60.971 61.300 -0.119 0.000 1.336 67 I CB 0.910 38.840 38.000 -0.116 0.000 1.407 67 I HN -0.106 nan 8.210 nan 0.000 0.497 68 Q N 7.195 126.906 119.800 -0.148 0.000 2.325 68 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 68 Q C -0.719 175.186 176.000 -0.159 0.000 1.020 68 Q CA -0.693 55.033 55.803 -0.128 0.000 0.785 68 Q CB 2.831 31.507 28.738 -0.104 0.000 1.259 68 Q HN 0.605 nan 8.270 nan 0.000 0.452 69 L N 3.112 124.240 121.223 -0.158 0.000 2.380 69 L HA 0.173 4.513 4.340 0.000 0.000 0.273 69 L C 1.162 177.984 176.870 -0.079 0.000 1.138 69 L CA -0.274 54.459 54.840 -0.179 0.000 0.832 69 L CB 0.472 42.431 42.059 -0.167 0.000 1.124 69 L HN 0.537 nan 8.230 nan 0.000 0.454 70 I N 0.534 121.084 120.570 -0.033 0.000 2.810 70 I HA 0.062 4.232 4.170 0.000 0.000 0.262 70 I C 0.598 176.736 176.117 0.036 0.000 1.131 70 I CA 0.936 62.256 61.300 0.034 0.000 1.453 70 I CB -0.669 37.405 38.000 0.123 0.000 1.161 70 I HN 0.704 nan 8.210 nan 0.000 0.444 71 D N -1.314 119.117 120.400 0.051 0.000 2.812 71 D HA 0.078 4.718 4.640 0.000 0.000 0.318 71 D C 0.234 176.551 176.300 0.028 0.000 1.234 71 D CA -0.395 53.638 54.000 0.056 0.000 0.989 71 D CB 0.397 41.261 40.800 0.108 0.000 1.442 71 D HN -0.295 nan 8.370 nan 0.000 0.537 72 D N -1.236 119.143 120.400 -0.036 0.000 2.265 72 D HA -0.103 4.537 4.640 0.000 0.000 0.208 72 D C 0.638 176.726 176.300 -0.352 0.000 0.977 72 D CA 1.327 55.176 54.000 -0.251 0.000 0.871 72 D CB -0.113 40.388 40.800 -0.497 0.000 0.925 72 D HN 0.399 nan 8.370 nan 0.000 0.485 73 Y N -0.783 119.647 120.300 0.217 0.000 2.481 73 Y HA 0.286 4.836 4.550 0.000 0.000 0.247 73 Y C 0.155 176.260 175.900 0.341 0.000 1.151 73 Y CA -0.292 57.944 58.100 0.227 0.000 1.238 73 Y CB 1.103 39.630 38.460 0.111 0.000 1.179 73 Y HN -0.316 nan 8.280 nan 0.000 0.524 74 V N 0.101 120.281 119.914 0.442 0.000 2.851 74 V HA 0.853 4.973 4.120 0.000 0.000 0.307 74 V C -0.611 175.551 176.094 0.113 0.000 1.129 74 V CA -1.156 61.364 62.300 0.367 0.000 0.932 74 V CB 1.524 33.504 31.823 0.262 0.000 1.024 74 V HN 0.066 nan 8.190 nan 0.000 0.426 75 A N 2.890 125.735 122.820 0.042 0.000 2.527 75 A HA 1.083 5.403 4.320 0.000 0.000 0.293 75 A C -0.665 176.871 177.584 -0.080 0.000 1.117 75 A CA -0.166 51.743 52.037 -0.214 0.000 0.723 75 A CB 2.129 20.700 19.000 -0.716 0.000 1.313 75 A HN 1.829 nan 8.150 nan 0.000 0.411 76 A N -0.444 122.260 122.820 -0.194 0.000 2.515 76 A HA 0.862 5.182 4.320 0.000 0.000 0.296 76 A C -1.300 176.117 177.584 -0.278 0.000 1.094 76 A CA -0.531 51.291 52.037 -0.358 0.000 0.718 76 A CB 1.604 20.213 19.000 -0.652 0.000 1.307 76 A HN 2.131 nan 8.150 nan 0.000 0.408 77 V N 0.665 120.407 119.914 -0.287 0.000 2.925 77 V HA 0.857 4.977 4.120 0.000 0.000 0.311 77 V C -0.356 175.612 176.094 -0.211 0.000 1.104 77 V CA 0.437 62.618 62.300 -0.198 0.000 0.954 77 V CB 2.487 34.223 31.823 -0.145 0.000 1.022 77 V HN 1.620 nan 8.190 nan 0.000 0.427 78 T N 1.822 116.282 114.554 -0.156 0.000 2.901 78 T HA 0.792 5.142 4.350 0.000 0.000 0.293 78 T C -0.643 174.004 174.700 -0.087 0.000 1.084 78 T CA -0.623 61.397 62.100 -0.132 0.000 1.008 78 T CB 1.768 70.563 68.868 -0.121 0.000 1.170 78 T HN 1.017 nan 8.240 nan 0.000 0.509 79 S N -0.193 115.468 115.700 -0.066 0.000 2.547 79 S HA 0.838 5.308 4.470 0.000 0.000 0.281 79 S C 0.170 174.758 174.600 -0.021 0.000 1.118 79 S CA 0.640 58.815 58.200 -0.043 0.000 0.947 79 S CB 0.806 63.981 63.200 -0.042 0.000 1.053 79 S HN 2.132 nan 8.310 nan 0.000 0.482 80 G N 2.890 111.684 108.800 -0.012 0.000 2.250 80 G HA2 -0.026 3.934 3.960 0.000 0.000 0.196 80 G HA3 -0.026 3.934 3.960 0.000 0.000 0.196 80 G C -1.309 173.597 174.900 0.010 0.000 1.308 80 G CA -0.582 44.521 45.100 0.006 0.000 1.207 80 G HN 0.998 nan 8.290 nan 0.000 0.505 81 L N 1.819 123.057 121.223 0.025 0.000 2.562 81 L HA 0.136 4.476 4.340 0.000 0.000 0.271 81 L C 2.102 178.986 176.870 0.023 0.000 1.167 81 L CA -0.401 54.456 54.840 0.028 0.000 0.917 81 L CB 0.740 42.825 42.059 0.044 0.000 1.187 81 L HN 0.421 nan 8.230 nan 0.000 0.482 82 V N 3.315 123.236 119.914 0.012 0.000 2.427 82 V HA -0.278 3.842 4.120 0.000 0.000 0.248 82 V C 2.327 178.429 176.094 0.013 0.000 1.051 82 V CA 2.070 64.373 62.300 0.004 0.000 1.048 82 V CB -0.624 31.198 31.823 -0.002 0.000 0.666 82 V HN 1.003 nan 8.190 nan 0.000 0.456 83 A N -0.057 122.777 122.820 0.024 0.000 1.897 83 A HA -0.183 4.137 4.320 0.000 0.000 0.215 83 A C 1.958 179.577 177.584 0.058 0.000 1.181 83 A CA 1.699 53.756 52.037 0.033 0.000 0.620 83 A CB -0.606 18.413 19.000 0.032 0.000 0.821 83 A HN 0.489 nan 8.150 nan 0.000 0.443 84 D N 0.337 120.787 120.400 0.083 0.000 2.133 84 D HA -0.105 4.535 4.640 0.000 0.000 0.195 84 D C 2.187 178.544 176.300 0.094 0.000 0.997 84 D CA 1.696 55.792 54.000 0.162 0.000 0.840 84 D CB -0.318 40.596 40.800 0.189 0.000 0.947 84 D HN 0.420 nan 8.370 nan 0.000 0.452 85 A N 0.474 123.313 122.820 0.032 0.000 1.902 85 A HA -0.191 4.129 4.320 0.000 0.000 0.217 85 A C 2.155 179.724 177.584 -0.025 0.000 1.181 85 A CA 1.639 53.663 52.037 -0.023 0.000 0.623 85 A CB -0.525 18.454 19.000 -0.033 0.000 0.818 85 A HN 0.142 nan 8.150 nan 0.000 0.443 86 R N -0.302 120.197 120.500 -0.002 0.000 2.105 86 R HA -0.111 4.229 4.340 0.000 0.000 0.239 86 R C 1.872 178.182 176.300 0.017 0.000 1.135 86 R CA 1.819 57.920 56.100 0.003 0.000 0.967 86 R CB -0.390 29.916 30.300 0.010 0.000 0.861 86 R HN 0.317 nan 8.270 nan 0.000 0.442 87 V N 1.297 121.231 119.914 0.033 0.000 2.358 87 V HA -0.231 3.889 4.120 0.000 0.000 0.246 87 V C 2.328 178.431 176.094 0.015 0.000 1.047 87 V CA 1.602 63.934 62.300 0.054 0.000 1.035 87 V CB -0.328 31.564 31.823 0.116 0.000 0.658 87 V HN 0.327 nan 8.190 nan 0.000 0.452 88 L N -0.667 120.500 121.223 -0.093 0.000 2.093 88 L HA -0.116 4.224 4.340 0.000 0.000 0.208 88 L C 2.441 179.346 176.870 0.058 0.000 1.085 88 L CA 0.908 55.675 54.840 -0.122 0.000 0.755 88 L CB -0.641 41.248 42.059 -0.283 0.000 0.904 88 L HN 0.173 nan 8.230 nan 0.000 0.435 89 V N -0.141 119.787 119.914 0.024 0.000 2.358 89 V HA -0.266 3.854 4.120 0.000 0.000 0.246 89 V C 2.137 178.266 176.094 0.059 0.000 1.047 89 V CA 1.806 64.129 62.300 0.039 0.000 1.035 89 V CB -0.506 31.307 31.823 -0.016 0.000 0.658 89 V HN 0.444 nan 8.190 nan 0.000 0.452 90 D N -0.298 120.135 120.400 0.055 0.000 2.104 90 D HA -0.217 4.423 4.640 0.000 0.000 0.194 90 D C 1.924 178.259 176.300 0.058 0.000 0.994 90 D CA 1.532 55.562 54.000 0.050 0.000 0.830 90 D CB -0.422 40.411 40.800 0.056 0.000 0.959 90 D HN 0.458 nan 8.370 nan 0.000 0.452 91 F N 1.915 121.850 119.950 -0.025 0.000 2.065 91 F HA -0.245 4.282 4.527 0.000 0.000 0.298 91 F C 2.313 178.103 175.800 -0.016 0.000 1.112 91 F CA 2.009 59.990 58.000 -0.030 0.000 1.212 91 F CB -0.304 38.654 39.000 -0.070 0.000 0.975 91 F HN -0.046 nan 8.300 nan 0.000 0.476 92 A N 0.456 123.340 122.820 0.108 0.000 1.908 92 A HA -0.219 4.101 4.320 0.000 0.000 0.218 92 A C 2.299 179.854 177.584 -0.048 0.000 1.181 92 A CA 1.899 53.964 52.037 0.047 0.000 0.627 92 A CB -0.795 18.356 19.000 0.252 0.000 0.818 92 A HN 0.500 nan 8.150 nan 0.000 0.445 93 R N -0.767 119.719 120.500 -0.023 0.000 2.073 93 R HA -0.064 4.276 4.340 0.000 0.000 0.234 93 R C 2.005 178.255 176.300 -0.083 0.000 1.134 93 R CA 1.719 57.800 56.100 -0.032 0.000 0.952 93 R CB -0.454 29.836 30.300 -0.016 0.000 0.850 93 R HN 0.589 nan 8.270 nan 0.000 0.433 94 I N -0.307 120.179 120.570 -0.140 0.000 2.202 94 I HA -0.261 3.909 4.170 0.000 0.000 0.242 94 I C 2.544 178.523 176.117 -0.231 0.000 1.091 94 I CA 1.054 62.252 61.300 -0.169 0.000 1.368 94 I CB -0.293 37.600 38.000 -0.178 0.000 1.058 94 I HN 0.128 nan 8.210 nan 0.000 0.410 95 S N 0.402 115.869 115.700 -0.388 0.000 2.370 95 S HA -0.239 4.231 4.470 0.000 0.000 0.226 95 S C 2.226 176.718 174.600 -0.181 0.000 1.033 95 S CA 1.555 59.529 58.200 -0.376 0.000 1.011 95 S CB -0.283 62.566 63.200 -0.585 0.000 0.852 95 S HN 0.484 nan 8.310 nan 0.000 0.457 96 A N 1.249 123.992 122.820 -0.129 0.000 1.883 96 A HA -0.146 4.174 4.320 0.000 0.000 0.217 96 A C 2.185 179.748 177.584 -0.035 0.000 1.186 96 A CA 1.650 53.654 52.037 -0.055 0.000 0.624 96 A CB -0.799 18.193 19.000 -0.013 0.000 0.822 96 A HN 0.551 nan 8.150 nan 0.000 0.444 97 Q N -0.248 119.523 119.800 -0.048 0.000 2.170 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 97 Q C 2.112 178.086 176.000 -0.043 0.000 0.976 97 Q CA 1.775 57.558 55.803 -0.034 0.000 0.858 97 Q CB -0.475 28.241 28.738 -0.036 0.000 0.907 97 Q HN 0.844 nan 8.270 nan 0.000 0.433 98 Q N 0.219 119.976 119.800 -0.070 0.000 2.119 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 98 Q C 1.974 177.940 176.000 -0.056 0.000 0.972 98 Q CA 1.129 56.888 55.803 -0.074 0.000 0.847 98 Q CB -0.032 28.648 28.738 -0.097 0.000 0.903 98 Q HN 0.462 nan 8.270 nan 0.000 0.433 99 E N 1.264 121.456 120.200 -0.013 0.000 2.072 99 E HA -0.178 4.172 4.350 0.000 0.000 0.191 99 E C 1.648 178.305 176.600 0.096 0.000 0.985 99 E CA 0.898 57.347 56.400 0.082 0.000 0.801 99 E CB 0.217 29.985 29.700 0.113 0.000 0.750 99 E HN 0.176 nan 8.360 nan 0.000 0.452 100 K N 0.001 120.429 120.400 0.047 0.000 2.097 100 K HA -0.094 4.226 4.320 0.000 0.000 0.205 100 K C 2.143 178.751 176.600 0.012 0.000 1.050 100 K CA 1.229 57.544 56.287 0.046 0.000 0.938 100 K CB 0.046 32.568 32.500 0.036 0.000 0.718 100 K HN 0.052 nan 8.250 nan 0.000 0.442 101 V N 1.221 121.120 119.914 -0.024 0.000 2.343 101 V HA -0.242 3.878 4.120 0.000 0.000 0.247 101 V C 2.138 178.170 176.094 -0.104 0.000 1.051 101 V CA 2.067 64.336 62.300 -0.052 0.000 1.036 101 V CB -0.588 31.200 31.823 -0.058 0.000 0.654 101 V HN 0.388 nan 8.190 nan 0.000 0.451 102 T N -0.883 113.560 114.554 -0.184 0.000 2.737 102 T HA -0.142 4.208 4.350 0.000 0.000 0.265 102 T C 1.502 175.930 174.700 -0.452 0.000 1.038 102 T CA 1.905 63.764 62.100 -0.401 0.000 1.144 102 T CB -0.245 68.239 68.868 -0.639 0.000 0.866 102 T HN 0.586 nan 8.240 nan 0.000 0.434 103 Y N -0.516 119.772 120.300 -0.021 0.000 2.445 103 Y HA 0.464 5.014 4.550 0.000 0.000 0.247 103 Y C 1.935 177.824 175.900 -0.019 0.000 1.129 103 Y CA -0.176 57.912 58.100 -0.020 0.000 1.251 103 Y CB 0.375 38.821 38.460 -0.024 0.000 1.176 103 Y HN 0.300 nan 8.280 nan 0.000 0.522 104 G N 0.569 109.425 108.800 0.094 0.000 2.217 104 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 104 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 104 G C 0.324 175.258 174.900 0.057 0.000 0.990 104 G CA 0.384 45.519 45.100 0.058 0.000 0.627 104 G HN 0.751 nan 8.290 nan 0.000 0.522 105 S N -1.682 114.068 115.700 0.082 0.000 2.655 105 S HA 0.670 5.140 4.470 0.000 0.000 0.266 105 S C -1.313 173.315 174.600 0.047 0.000 1.149 105 S CA -0.213 58.012 58.200 0.041 0.000 0.818 105 S CB 1.740 64.938 63.200 -0.003 0.000 1.130 105 S HN 1.333 nan 8.310 nan 0.000 0.476 106 L N 2.547 123.773 121.223 0.005 0.000 2.324 106 L HA 0.592 4.932 4.340 0.000 0.000 0.274 106 L C 0.067 176.910 176.870 -0.045 0.000 1.012 106 L CA -0.527 54.309 54.840 -0.006 0.000 0.859 106 L CB 1.163 43.231 42.059 0.016 0.000 1.224 106 L HN 0.742 nan 8.230 nan 0.000 0.429 107 V N 3.320 123.189 119.914 -0.075 0.000 2.446 107 V HA 0.060 4.180 4.120 0.000 0.000 0.244 107 V C 0.641 176.696 176.094 -0.065 0.000 1.039 107 V CA 0.914 63.163 62.300 -0.084 0.000 1.045 107 V CB -0.220 31.533 31.823 -0.117 0.000 0.681 107 V HN 0.746 nan 8.190 nan 0.000 0.459 108 N N -0.286 118.372 118.700 -0.069 0.000 2.540 108 N HA 0.316 5.056 4.740 0.000 0.000 0.275 108 N C 0.427 175.900 175.510 -0.061 0.000 1.053 108 N CA -0.243 52.780 53.050 -0.046 0.000 0.876 108 N CB 1.496 39.949 38.487 -0.056 0.000 1.284 108 N HN 0.136 nan 8.380 nan 0.000 0.518 109 I N 1.456 122.015 120.570 -0.018 0.000 2.502 109 I HA -0.247 3.923 4.170 0.000 0.000 0.258 109 I C 2.064 178.020 176.117 -0.268 0.000 1.172 109 I CA 1.042 62.307 61.300 -0.058 0.000 1.430 109 I CB 0.127 38.176 38.000 0.082 0.000 1.086 109 I HN 0.651 nan 8.210 nan 0.000 0.440 110 E N 1.266 121.271 120.200 -0.325 0.000 2.150 110 E HA -0.215 4.135 4.350 0.000 0.000 0.193 110 E C 1.728 178.069 176.600 -0.431 0.000 0.985 110 E CA 1.289 57.287 56.400 -0.670 0.000 0.814 110 E CB 0.047 29.512 29.700 -0.391 0.000 0.752 110 E HN 0.584 nan 8.360 nan 0.000 0.466 111 N N 0.492 119.040 118.700 -0.255 0.000 2.166 111 N HA -0.166 4.574 4.740 0.000 0.000 0.186 111 N C 1.758 177.152 175.510 -0.192 0.000 1.019 111 N CA 0.965 53.905 53.050 -0.184 0.000 0.856 111 N CB -0.159 38.253 38.487 -0.125 0.000 0.993 111 N HN 0.103 nan 8.380 nan 0.000 0.426 112 L N 0.793 121.882 121.223 -0.224 0.000 1.989 112 L HA -0.122 4.218 4.340 0.000 0.000 0.211 112 L C 1.821 178.467 176.870 -0.373 0.000 1.071 112 L CA 1.488 56.181 54.840 -0.246 0.000 0.749 112 L CB -0.592 41.328 42.059 -0.233 0.000 0.890 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.273 119.293 119.914 -0.580 0.000 2.332 113 V HA -0.322 3.798 4.120 0.000 0.000 0.248 113 V C 2.625 178.506 176.094 -0.355 0.000 1.055 113 V CA 2.151 64.031 62.300 -0.700 0.000 1.038 113 V CB -0.735 30.602 31.823 -0.811 0.000 0.651 113 V HN 0.469 nan 8.190 nan 0.000 0.450 114 K N -0.236 119.991 120.400 -0.288 0.000 2.057 114 K HA -0.169 4.151 4.320 0.000 0.000 0.207 114 K C 2.398 178.957 176.600 -0.069 0.000 1.049 114 K CA 1.509 57.706 56.287 -0.150 0.000 0.931 114 K CB -0.252 32.169 32.500 -0.132 0.000 0.714 114 K HN 0.413 nan 8.250 nan 0.000 0.440 115 R N 0.391 120.864 120.500 -0.045 0.000 2.091 115 R HA -0.129 4.211 4.340 0.000 0.000 0.238 115 R C 2.296 178.699 176.300 0.173 0.000 1.136 115 R CA 1.479 57.630 56.100 0.085 0.000 0.959 115 R CB -0.560 29.802 30.300 0.104 0.000 0.856 115 R HN 0.028 nan 8.270 nan 0.000 0.437 116 V N 0.942 120.927 119.914 0.119 0.000 2.343 116 V HA -0.218 3.902 4.120 0.000 0.000 0.247 116 V C 2.418 178.466 176.094 -0.077 0.000 1.051 116 V CA 1.957 64.301 62.300 0.074 0.000 1.036 116 V CB -0.663 31.212 31.823 0.087 0.000 0.654 116 V HN 0.414 nan 8.190 nan 0.000 0.451 117 A N -0.304 122.487 122.820 -0.048 0.000 1.968 117 A HA -0.184 4.136 4.320 0.000 0.000 0.217 117 A C 1.965 179.536 177.584 -0.021 0.000 1.169 117 A CA 1.614 53.633 52.037 -0.030 0.000 0.638 117 A CB -0.498 18.492 19.000 -0.017 0.000 0.812 117 A HN 0.517 nan 8.150 nan 0.000 0.446 118 D N -0.535 119.855 120.400 -0.016 0.000 2.104 118 D HA -0.192 4.449 4.640 0.000 0.000 0.194 118 D C 2.054 178.353 176.300 -0.001 0.000 0.994 118 D CA 1.856 55.863 54.000 0.010 0.000 0.830 118 D CB -0.407 40.411 40.800 0.031 0.000 0.959 118 D HN 0.621 nan 8.370 nan 0.000 0.452 119 Q N 0.184 119.916 119.800 -0.113 0.000 2.096 119 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 119 Q C 2.065 178.022 176.000 -0.071 0.000 0.982 119 Q CA 1.416 57.089 55.803 -0.217 0.000 0.850 119 Q CB -0.186 28.096 28.738 -0.759 0.000 0.901 119 Q HN 0.278 nan 8.270 nan 0.000 0.422 120 M N -0.371 119.177 119.600 -0.087 0.000 2.132 120 M HA -0.146 4.334 4.480 0.000 0.000 0.263 120 M C 2.326 178.720 176.300 0.156 0.000 1.065 120 M CA 1.497 56.841 55.300 0.073 0.000 1.122 120 M CB -0.352 32.248 32.600 -0.001 0.000 1.365 120 M HN 0.277 nan 8.290 nan 0.000 0.411 121 Q N 1.219 121.080 119.800 0.103 0.000 2.096 121 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 121 Q C 1.781 177.883 176.000 0.170 0.000 0.982 121 Q CA 1.884 57.752 55.803 0.110 0.000 0.850 121 Q CB -0.277 28.507 28.738 0.077 0.000 0.901 121 Q HN 0.608 nan 8.270 nan 0.000 0.422 122 Q N -0.930 119.010 119.800 0.234 0.000 2.135 122 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 122 Q C 1.499 177.708 176.000 0.349 0.000 0.981 122 Q CA 1.400 57.400 55.803 0.329 0.000 0.856 122 Q CB -0.117 28.792 28.738 0.284 0.000 0.902 122 Q HN 0.441 nan 8.270 nan 0.000 0.425 123 Y N -0.239 120.120 120.300 0.097 0.000 2.578 123 Y HA -0.060 4.490 4.550 0.000 0.000 0.297 123 Y C 2.191 178.098 175.900 0.012 0.000 1.176 123 Y CA 1.167 59.287 58.100 0.033 0.000 1.315 123 Y CB -0.067 38.356 38.460 -0.063 0.000 1.031 123 Y HN 0.184 nan 8.280 nan 0.000 0.524 124 T N -4.378 110.259 114.554 0.137 0.000 3.069 124 T HA 0.055 4.405 4.350 0.000 0.000 0.252 124 T C 1.450 176.120 174.700 -0.051 0.000 1.053 124 T CA 0.352 62.463 62.100 0.018 0.000 0.964 124 T CB 0.293 69.160 68.868 -0.002 0.000 1.005 124 T HN 0.367 nan 8.240 nan 0.000 0.532 125 Q N -0.775 119.016 119.800 -0.014 0.000 2.477 125 Q HA 0.298 4.638 4.340 0.000 0.000 0.252 125 Q C -0.682 175.122 176.000 -0.327 0.000 0.869 125 Q CA -0.270 55.438 55.803 -0.157 0.000 0.969 125 Q CB 0.546 29.190 28.738 -0.156 0.000 1.144 125 Q HN 0.626 nan 8.270 nan 0.000 0.577 126 Y N 0.247 120.492 120.300 -0.091 0.000 2.304 126 Y HA 0.476 5.026 4.550 0.000 0.000 0.328 126 Y C 0.943 176.763 175.900 -0.133 0.000 1.123 126 Y CA -0.280 57.752 58.100 -0.114 0.000 1.218 126 Y CB 1.175 39.545 38.460 -0.151 0.000 1.207 126 Y HN 0.089 nan 8.280 nan 0.000 0.495 127 G N 0.381 109.181 108.800 0.001 0.000 2.634 127 G HA2 0.393 4.353 3.960 0.000 0.000 0.255 127 G HA3 0.393 4.353 3.960 0.000 0.000 0.255 127 G C 0.840 175.720 174.900 -0.034 0.000 1.205 127 G CA -0.148 44.935 45.100 -0.027 0.000 0.884 127 G HN 1.256 nan 8.290 nan 0.000 0.549 128 G N -2.472 106.300 108.800 -0.046 0.000 2.159 128 G HA2 0.050 4.010 3.960 0.000 0.000 0.256 128 G HA3 0.050 4.010 3.960 0.000 0.000 0.256 128 G C 0.262 175.107 174.900 -0.092 0.000 0.977 128 G CA 1.016 46.083 45.100 -0.057 0.000 0.652 128 G HN 2.087 nan 8.290 nan 0.000 0.531 129 V N -3.039 116.802 119.914 -0.122 0.000 3.159 129 V HA 0.943 5.063 4.120 0.000 0.000 0.308 129 V C -0.070 175.975 176.094 -0.082 0.000 1.190 129 V CA -0.944 61.268 62.300 -0.147 0.000 1.037 129 V CB 1.619 33.209 31.823 -0.388 0.000 1.060 129 V HN 0.894 nan 8.190 nan 0.000 0.437 130 R N 0.929 121.405 120.500 -0.041 0.000 2.674 130 R HA 0.817 5.157 4.340 0.000 0.000 0.266 130 R C -2.852 173.451 176.300 0.005 0.000 1.016 130 R CA -1.875 54.215 56.100 -0.015 0.000 1.062 130 R CB 0.682 30.977 30.300 -0.009 0.000 1.142 130 R HN 0.478 nan 8.270 nan 0.000 0.517 131 P HA -0.044 nan 4.420 nan 0.000 0.270 131 P C -1.116 176.162 177.300 -0.036 0.000 1.223 131 P CA -0.020 63.105 63.100 0.042 0.000 0.785 131 P CB 0.192 31.928 31.700 0.060 0.000 0.923 132 Y N -0.131 120.178 120.300 0.015 0.000 2.442 132 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 132 Y C 1.881 177.781 175.900 0.000 0.000 1.129 132 Y CA 0.313 58.398 58.100 -0.025 0.000 1.365 132 Y CB -0.049 38.355 38.460 -0.093 0.000 1.233 132 Y HN 0.391 nan 8.280 nan 0.000 0.529 133 G N 3.243 112.127 108.800 0.141 0.000 3.541 133 G HA2 0.414 4.374 3.960 0.000 0.000 0.253 133 G HA3 0.414 4.374 3.960 0.000 0.000 0.253 133 G C -0.930 174.018 174.900 0.080 0.000 1.017 133 G CA -0.110 45.047 45.100 0.095 0.000 1.832 133 G HN 0.395 nan 8.290 nan 0.000 0.649 134 V N -0.241 119.723 119.914 0.083 0.000 2.808 134 V HA 0.586 4.706 4.120 0.000 0.000 0.308 134 V C -0.314 175.794 176.094 0.023 0.000 1.099 134 V CA -0.810 61.514 62.300 0.039 0.000 0.920 134 V CB 2.155 33.988 31.823 0.018 0.000 1.014 134 V HN 0.278 nan 8.190 nan 0.000 0.425 135 S N 3.635 119.335 115.700 0.000 0.000 2.536 135 S HA 0.922 5.392 4.470 0.000 0.000 0.298 135 S C -0.993 173.579 174.600 -0.047 0.000 1.083 135 S CA -0.537 57.661 58.200 -0.003 0.000 0.995 135 S CB 1.687 64.888 63.200 0.001 0.000 1.058 135 S HN 0.485 nan 8.310 nan 0.000 0.488 136 L N 2.109 123.303 121.223 -0.047 0.000 2.388 136 L HA 0.657 4.997 4.340 0.000 0.000 0.264 136 L C -0.979 175.820 176.870 -0.119 0.000 0.998 136 L CA -0.351 54.389 54.840 -0.168 0.000 0.817 136 L CB 1.484 43.363 42.059 -0.300 0.000 1.338 136 L HN 0.548 nan 8.230 nan 0.000 0.414 137 I N 1.553 121.994 120.570 -0.216 0.000 2.433 137 I HA 0.439 4.609 4.170 0.000 0.000 0.292 137 I C -1.103 174.885 176.117 -0.216 0.000 1.001 137 I CA -0.295 60.953 61.300 -0.086 0.000 1.119 137 I CB 1.459 39.415 38.000 -0.074 0.000 1.289 137 I HN 0.322 nan 8.210 nan 0.000 0.438 138 F N 4.516 124.545 119.950 0.131 0.000 2.443 138 F HA 0.750 5.277 4.527 0.000 0.000 0.335 138 F C 0.364 176.282 175.800 0.196 0.000 1.104 138 F CA -0.523 57.566 58.000 0.149 0.000 1.013 138 F CB 1.880 40.980 39.000 0.166 0.000 1.136 138 F HN 0.422 nan 8.300 nan 0.000 0.470 139 A N 2.014 125.044 122.820 0.351 0.000 2.455 139 A HA 0.922 5.242 4.320 0.000 0.000 0.300 139 A C -0.491 177.326 177.584 0.388 0.000 1.040 139 A CA -0.129 52.097 52.037 0.315 0.000 0.697 139 A CB 1.460 20.610 19.000 0.249 0.000 1.265 139 A HN 1.078 nan 8.150 nan 0.000 0.407 140 G N 0.333 109.311 108.800 0.297 0.000 2.489 140 G HA2 0.528 4.488 3.960 0.000 0.000 0.305 140 G HA3 0.528 4.488 3.960 0.000 0.000 0.305 140 G C -1.649 173.337 174.900 0.144 0.000 1.311 140 G CA -0.592 44.678 45.100 0.282 0.000 0.813 140 G HN 0.712 nan 8.290 nan 0.000 0.480 141 I N 1.780 122.434 120.570 0.140 0.000 2.404 141 I HA 0.462 4.632 4.170 0.000 0.000 0.293 141 I C -0.781 175.371 176.117 0.058 0.000 0.992 141 I CA -0.545 60.798 61.300 0.072 0.000 1.149 141 I CB 1.452 39.477 38.000 0.042 0.000 1.315 141 I HN 0.819 nan 8.210 nan 0.000 0.446 142 D N 4.112 124.525 120.400 0.021 0.000 2.846 142 D HA 0.205 4.845 4.640 0.000 0.000 0.273 142 D C 0.515 176.791 176.300 -0.040 0.000 1.145 142 D CA -0.480 53.510 54.000 -0.017 0.000 1.091 142 D CB 0.548 41.355 40.800 0.013 0.000 1.364 142 D HN 0.280 nan 8.370 nan 0.000 0.613 143 Q N -0.530 119.241 119.800 -0.048 0.000 2.181 143 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 143 Q C 1.973 177.955 176.000 -0.030 0.000 0.980 143 Q CA 1.096 56.871 55.803 -0.047 0.000 0.862 143 Q CB -0.121 28.588 28.738 -0.050 0.000 0.905 143 Q HN 0.545 nan 8.270 nan 0.000 0.429 144 I N -0.844 119.717 120.570 -0.015 0.000 2.353 144 I HA -0.003 4.167 4.170 0.000 0.000 0.248 144 I C 1.428 177.538 176.117 -0.013 0.000 1.119 144 I CA 1.419 62.714 61.300 -0.008 0.000 1.417 144 I CB -1.046 36.960 38.000 0.011 0.000 1.078 144 I HN 0.204 nan 8.210 nan 0.000 0.421 145 G N 0.430 109.223 108.800 -0.012 0.000 2.302 145 G HA2 0.023 3.983 3.960 0.000 0.000 0.276 145 G HA3 0.023 3.983 3.960 0.000 0.000 0.276 145 G C -3.112 171.776 174.900 -0.020 0.000 1.316 145 G CA -0.933 44.153 45.100 -0.024 0.000 0.988 145 G HN -0.103 nan 8.290 nan 0.000 0.479 146 P HA 0.464 nan 4.420 nan 0.000 0.271 146 P C -0.609 176.674 177.300 -0.029 0.000 1.216 146 P CA 0.040 63.104 63.100 -0.059 0.000 0.771 146 P CB 0.592 32.204 31.700 -0.146 0.000 0.864 147 R N 2.430 122.944 120.500 0.023 0.000 2.744 147 R HA 0.723 5.063 4.340 0.000 0.000 0.279 147 R C -1.249 175.072 176.300 0.036 0.000 0.977 147 R CA -1.080 55.037 56.100 0.027 0.000 0.906 147 R CB 1.475 31.916 30.300 0.235 0.000 1.197 147 R HN 0.363 nan 8.270 nan 0.000 0.463 148 L N 2.498 123.635 121.223 -0.145 0.000 2.541 148 L HA 0.533 4.873 4.340 0.000 0.000 0.266 148 L C -1.779 174.998 176.870 -0.155 0.000 0.966 148 L CA -0.316 54.511 54.840 -0.023 0.000 0.871 148 L CB 1.028 43.082 42.059 -0.010 0.000 1.232 148 L HN 0.510 nan 8.230 nan 0.000 0.408 149 F N 2.409 122.499 119.950 0.233 0.000 2.579 149 F HA 0.674 5.201 4.527 0.000 0.000 0.324 149 F C 0.017 176.003 175.800 0.310 0.000 1.058 149 F CA -0.480 57.683 58.000 0.271 0.000 0.944 149 F CB 1.918 41.036 39.000 0.198 0.000 1.245 149 F HN 0.584 nan 8.300 nan 0.000 0.477 150 D N -0.217 120.506 120.400 0.538 0.000 2.497 150 D HA 0.573 5.213 4.640 0.000 0.000 0.243 150 D C -1.422 175.084 176.300 0.345 0.000 1.039 150 D CA -0.758 53.460 54.000 0.364 0.000 1.052 150 D CB 1.771 42.688 40.800 0.195 0.000 1.344 150 D HN 0.630 nan 8.370 nan 0.000 0.553 151 C N 1.503 120.948 119.300 0.242 0.000 2.871 151 C HA 0.543 5.003 4.460 0.000 0.000 0.378 151 C C -1.705 173.357 174.990 0.121 0.000 1.052 151 C CA -0.426 58.708 59.018 0.193 0.000 1.250 151 C CB 0.468 28.363 27.740 0.258 0.000 1.689 151 C HN 0.802 nan 8.230 nan 0.000 0.506 152 D N 4.526 124.982 120.400 0.094 0.000 2.525 152 D HA 0.544 5.184 4.640 0.000 0.000 0.249 152 D C -2.199 174.137 176.300 0.061 0.000 1.072 152 D CA -1.524 52.517 54.000 0.069 0.000 1.067 152 D CB 0.980 41.821 40.800 0.067 0.000 1.282 152 D HN 0.205 nan 8.370 nan 0.000 0.587 153 P HA -0.034 nan 4.420 nan 0.000 0.220 153 P C 0.946 178.289 177.300 0.072 0.000 1.144 153 P CA 2.143 65.290 63.100 0.079 0.000 0.800 153 P CB 0.008 31.753 31.700 0.076 0.000 0.772 154 A N -1.064 121.785 122.820 0.049 0.000 2.119 154 A HA 0.361 4.681 4.320 0.000 0.000 0.216 154 A C 1.777 179.388 177.584 0.045 0.000 1.152 154 A CA 1.024 53.082 52.037 0.036 0.000 0.708 154 A CB -1.192 17.817 19.000 0.014 0.000 0.805 154 A HN 0.251 nan 8.150 nan 0.000 0.460 155 G N -1.421 107.409 108.800 0.050 0.000 2.141 155 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 155 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 155 G C 0.325 175.252 174.900 0.045 0.000 0.982 155 G CA 0.371 45.497 45.100 0.043 0.000 0.662 155 G HN 0.580 nan 8.290 nan 0.000 0.527 156 T N 1.434 116.021 114.554 0.054 0.000 2.870 156 T HA 0.508 4.858 4.350 0.000 0.000 0.300 156 T C 0.759 175.515 174.700 0.092 0.000 0.989 156 T CA 0.847 62.985 62.100 0.062 0.000 1.139 156 T CB 0.860 69.764 68.868 0.060 0.000 0.920 156 T HN 1.010 nan 8.240 nan 0.000 0.537 157 I N 1.012 121.640 120.570 0.096 0.000 2.689 157 I HA 0.740 4.910 4.170 0.000 0.000 0.299 157 I C -0.878 175.335 176.117 0.160 0.000 1.059 157 I CA -1.093 60.299 61.300 0.152 0.000 1.055 157 I CB 2.374 40.444 38.000 0.117 0.000 1.243 157 I HN 0.400 nan 8.210 nan 0.000 0.425 158 N N 2.768 121.603 118.700 0.224 0.000 2.242 158 N HA 0.330 5.070 4.740 0.000 0.000 0.292 158 N C -1.651 173.866 175.510 0.011 0.000 1.125 158 N CA -0.802 52.262 53.050 0.024 0.000 0.783 158 N CB 2.407 40.772 38.487 -0.204 0.000 1.558 158 N HN 0.706 nan 8.380 nan 0.000 0.472 159 E N 1.336 121.381 120.200 -0.259 0.000 2.249 159 E HA 0.291 4.641 4.350 0.000 0.000 0.280 159 E C -1.221 175.006 176.600 -0.622 0.000 1.016 159 E CA -0.260 55.786 56.400 -0.590 0.000 0.830 159 E CB 0.697 29.975 29.700 -0.703 0.000 1.081 159 E HN 0.439 nan 8.360 nan 0.000 0.395 160 Y N 1.853 121.986 120.300 -0.278 0.000 2.630 160 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 160 Y C 0.965 176.753 175.900 -0.187 0.000 1.051 160 Y CA -0.765 57.225 58.100 -0.183 0.000 1.121 160 Y CB 1.508 39.882 38.460 -0.143 0.000 1.299 160 Y HN 0.434 nan 8.280 nan 0.000 0.498 161 K N 0.804 121.211 120.400 0.013 0.000 2.202 161 K HA 0.503 4.823 4.320 0.000 0.000 0.201 161 K C -0.287 176.144 176.600 -0.281 0.000 1.051 161 K CA 0.770 57.003 56.287 -0.089 0.000 0.977 161 K CB 0.516 32.985 32.500 -0.052 0.000 0.792 161 K HN 0.573 nan 8.250 nan 0.000 0.469 162 A N 0.246 122.877 122.820 -0.314 0.000 2.574 162 A HA 0.623 4.943 4.320 0.000 0.000 0.297 162 A C -0.942 176.479 177.584 -0.272 0.000 1.062 162 A CA -0.499 51.313 52.037 -0.375 0.000 0.686 162 A CB 2.099 20.655 19.000 -0.740 0.000 1.285 162 A HN -0.046 nan 8.150 nan 0.000 0.403 163 T N -0.863 113.512 114.554 -0.297 0.000 2.733 163 T HA 0.775 5.125 4.350 0.000 0.000 0.312 163 T C -1.504 173.028 174.700 -0.279 0.000 1.590 163 T CA 0.435 62.271 62.100 -0.441 0.000 1.005 163 T CB 1.424 69.676 68.868 -1.027 0.000 1.528 163 T HN 2.405 nan 8.240 nan 0.000 0.496 164 A N 1.562 124.225 122.820 -0.261 0.000 2.587 164 A HA 0.942 5.262 4.320 0.000 0.000 0.293 164 A C -1.263 176.236 177.584 -0.142 0.000 1.087 164 A CA -0.764 51.174 52.037 -0.164 0.000 0.692 164 A CB 1.130 20.059 19.000 -0.117 0.000 1.291 164 A HN 1.247 nan 8.150 nan 0.000 0.407 165 I N -2.163 118.344 120.570 -0.104 0.000 3.095 165 I HA 0.953 5.123 4.170 0.000 0.000 0.310 165 I C 0.283 176.365 176.117 -0.060 0.000 1.196 165 I CA -0.355 60.899 61.300 -0.076 0.000 0.985 165 I CB 2.046 40.002 38.000 -0.074 0.000 1.250 165 I HN 2.102 nan 8.210 nan 0.000 0.446 166 G N 2.424 111.199 108.800 -0.042 0.000 2.526 166 G HA2 -0.161 3.799 3.960 0.000 0.000 0.250 166 G HA3 -0.161 3.799 3.960 0.000 0.000 0.250 166 G C 0.320 175.204 174.900 -0.026 0.000 1.289 166 G CA 0.108 45.188 45.100 -0.034 0.000 0.947 166 G HN 1.453 nan 8.290 nan 0.000 0.517 167 S N -0.902 114.784 115.700 -0.023 0.000 2.368 167 S HA 0.153 4.623 4.470 0.000 0.000 0.224 167 S C 2.344 176.933 174.600 -0.017 0.000 1.029 167 S CA 2.009 60.200 58.200 -0.016 0.000 0.988 167 S CB -0.411 62.780 63.200 -0.014 0.000 0.838 167 S HN 2.176 nan 8.310 nan 0.000 0.462 168 G N 1.378 110.162 108.800 -0.026 0.000 3.124 168 G HA2 0.077 4.037 3.960 0.000 0.000 0.212 168 G HA3 0.077 4.037 3.960 0.000 0.000 0.212 168 G C 1.036 175.919 174.900 -0.029 0.000 1.181 168 G CA 0.131 45.215 45.100 -0.027 0.000 0.803 168 G HN 0.583 nan 8.290 nan 0.000 0.529 169 K N 0.655 121.038 120.400 -0.028 0.000 2.020 169 K HA -0.174 4.146 4.320 0.000 0.000 0.212 169 K C 1.670 178.258 176.600 -0.019 0.000 1.050 169 K CA 1.834 58.100 56.287 -0.034 0.000 0.929 169 K CB -0.071 32.410 32.500 -0.033 0.000 0.714 169 K HN 0.120 nan 8.250 nan 0.000 0.443 170 D N 0.217 120.615 120.400 -0.003 0.000 2.117 170 D HA -0.111 4.529 4.640 0.000 0.000 0.198 170 D C 1.840 178.156 176.300 0.026 0.000 0.982 170 D CA 1.313 55.320 54.000 0.012 0.000 0.828 170 D CB -0.321 40.489 40.800 0.017 0.000 0.967 170 D HN 0.396 nan 8.370 nan 0.000 0.464 171 A N 0.849 123.683 122.820 0.024 0.000 1.841 171 A HA -0.181 4.139 4.320 0.000 0.000 0.216 171 A C 2.576 180.197 177.584 0.062 0.000 1.199 171 A CA 1.799 53.861 52.037 0.042 0.000 0.621 171 A CB -1.025 17.988 19.000 0.022 0.000 0.835 171 A HN 0.128 nan 8.150 nan 0.000 0.445 172 V N -0.346 119.576 119.914 0.014 0.000 2.324 172 V HA -0.281 3.839 4.120 0.000 0.000 0.250 172 V C 2.570 178.702 176.094 0.063 0.000 1.060 172 V CA 2.185 64.485 62.300 0.000 0.000 1.042 172 V CB -0.918 30.869 31.823 -0.061 0.000 0.650 172 V HN 0.377 nan 8.190 nan 0.000 0.450 173 V N 0.823 120.756 119.914 0.033 0.000 2.307 173 V HA -0.225 3.895 4.120 0.000 0.000 0.245 173 V C 2.707 178.849 176.094 0.079 0.000 1.045 173 V CA 2.249 64.568 62.300 0.033 0.000 1.024 173 V CB -0.690 31.132 31.823 -0.002 0.000 0.651 173 V HN 0.792 nan 8.190 nan 0.000 0.449 174 S N 0.187 115.939 115.700 0.086 0.000 2.368 174 S HA -0.271 4.199 4.470 0.000 0.000 0.225 174 S C 1.990 176.664 174.600 0.124 0.000 1.030 174 S CA 1.719 59.971 58.200 0.087 0.000 0.999 174 S CB -0.922 62.320 63.200 0.070 0.000 0.844 174 S HN 0.496 nan 8.310 nan 0.000 0.459 175 F N 2.390 122.350 119.950 0.016 0.000 2.120 175 F HA 0.011 4.538 4.527 0.000 0.000 0.300 175 F C 1.945 177.771 175.800 0.045 0.000 1.095 175 F CA 1.330 59.345 58.000 0.025 0.000 1.249 175 F CB -0.355 38.657 39.000 0.019 0.000 0.995 175 F HN 0.159 nan 8.300 nan 0.000 0.480 176 L N -0.471 120.960 121.223 0.348 0.000 2.240 176 L HA -0.113 4.227 4.340 0.000 0.000 0.211 176 L C 2.309 179.280 176.870 0.168 0.000 1.106 176 L CA 1.154 56.168 54.840 0.289 0.000 0.793 176 L CB -0.576 41.588 42.059 0.175 0.000 0.927 176 L HN 0.118 nan 8.230 nan 0.000 0.446 177 E N 0.249 120.511 120.200 0.103 0.000 2.150 177 E HA -0.186 4.164 4.350 0.000 0.000 0.193 177 E C 2.286 178.908 176.600 0.035 0.000 0.985 177 E CA 1.065 57.509 56.400 0.072 0.000 0.814 177 E CB 0.221 29.954 29.700 0.054 0.000 0.752 177 E HN 0.351 nan 8.360 nan 0.000 0.466 178 R N -0.146 120.337 120.500 -0.030 0.000 2.080 178 R HA 0.019 4.359 4.340 0.000 0.000 0.222 178 R C 1.825 178.050 176.300 -0.124 0.000 1.107 178 R CA 0.984 57.027 56.100 -0.095 0.000 0.980 178 R CB 0.035 30.236 30.300 -0.165 0.000 0.879 178 R HN 0.057 nan 8.270 nan 0.000 0.439 179 E N 0.028 120.115 120.200 -0.188 0.000 2.415 179 E HA -0.010 4.340 4.350 0.000 0.000 0.197 179 E C -0.282 176.333 176.600 0.026 0.000 1.007 179 E CA 0.026 56.314 56.400 -0.186 0.000 0.890 179 E CB 0.104 29.493 29.700 -0.517 0.000 0.891 179 E HN 0.184 nan 8.360 nan 0.000 0.496 180 Y N 2.094 122.401 120.300 0.011 0.000 2.425 180 Y HA 0.197 4.747 4.550 0.000 0.000 0.331 180 Y C -0.116 175.808 175.900 0.039 0.000 1.157 180 Y CA -0.176 57.959 58.100 0.058 0.000 1.372 180 Y CB 0.483 38.989 38.460 0.076 0.000 1.253 180 Y HN -0.336 nan 8.280 nan 0.000 0.536 181 K N 5.034 124.921 120.400 -0.854 0.000 2.443 181 K HA 0.274 4.594 4.320 0.000 0.000 0.252 181 K C -1.059 174.969 176.600 -0.954 0.000 0.933 181 K CA -0.598 55.294 56.287 -0.659 0.000 0.792 181 K CB 1.068 33.392 32.500 -0.294 0.000 1.185 181 K HN 0.726 nan 8.250 nan 0.000 0.425 182 E N 2.655 122.551 120.200 -0.508 0.000 2.422 182 E HA 0.004 4.354 4.350 0.000 0.000 0.260 182 E C -0.302 176.242 176.600 -0.095 0.000 1.108 182 E CA -0.020 56.265 56.400 -0.192 0.000 0.943 182 E CB 0.206 29.898 29.700 -0.013 0.000 0.961 182 E HN 0.650 nan 8.360 nan 0.000 0.443 183 N N -0.098 118.615 118.700 0.022 0.000 2.714 183 N HA -0.206 4.534 4.740 0.000 0.000 0.250 183 N C -0.261 175.296 175.510 0.079 0.000 1.117 183 N CA 0.624 53.711 53.050 0.061 0.000 0.719 183 N CB -1.502 37.003 38.487 0.030 0.000 1.081 183 N HN 0.447 nan 8.380 nan 0.000 0.557 184 L N 0.774 122.046 121.223 0.082 0.000 2.499 184 L HA 0.114 4.454 4.340 0.000 0.000 0.281 184 L C -1.468 175.482 176.870 0.133 0.000 1.234 184 L CA -0.916 53.968 54.840 0.074 0.000 0.839 184 L CB -0.068 42.019 42.059 0.046 0.000 1.104 184 L HN -0.120 nan 8.230 nan 0.000 0.500 185 P HA 0.033 nan 4.420 nan 0.000 0.274 185 P C 0.267 177.502 177.300 -0.109 0.000 1.237 185 P CA -0.407 62.725 63.100 0.053 0.000 0.793 185 P CB 0.610 32.329 31.700 0.032 0.000 0.977 186 E N 1.518 121.558 120.200 -0.266 0.000 2.070 186 E HA -0.315 4.035 4.350 0.000 0.000 0.197 186 E C 1.684 178.093 176.600 -0.318 0.000 1.004 186 E CA 1.665 57.630 56.400 -0.725 0.000 0.805 186 E CB -0.161 29.221 29.700 -0.531 0.000 0.744 186 E HN 0.208 nan 8.360 nan 0.000 0.451 187 K N 0.734 121.095 120.400 -0.065 0.000 2.089 187 K HA -0.221 4.099 4.320 0.000 0.000 0.210 187 K C 1.872 178.544 176.600 0.119 0.000 1.048 187 K CA 2.158 58.515 56.287 0.118 0.000 0.926 187 K CB -0.019 32.537 32.500 0.093 0.000 0.714 187 K HN 0.219 nan 8.250 nan 0.000 0.448 188 E N -1.042 119.174 120.200 0.027 0.000 2.170 188 E HA -0.034 4.316 4.350 0.000 0.000 0.191 188 E C 1.903 178.515 176.600 0.020 0.000 0.981 188 E CA 0.584 57.008 56.400 0.041 0.000 0.830 188 E CB -0.008 29.706 29.700 0.024 0.000 0.775 188 E HN 0.431 nan 8.360 nan 0.000 0.470 189 A N 1.057 123.843 122.820 -0.057 0.000 1.858 189 A HA -0.162 4.159 4.320 0.000 0.000 0.216 189 A C 2.487 180.029 177.584 -0.072 0.000 1.190 189 A CA 1.283 53.294 52.037 -0.043 0.000 0.617 189 A CB -0.814 18.102 19.000 -0.140 0.000 0.827 189 A HN 0.108 nan 8.150 nan 0.000 0.443 190 V N -0.244 119.566 119.914 -0.174 0.000 2.287 190 V HA -0.266 3.854 4.120 0.000 0.000 0.248 190 V C 2.735 178.725 176.094 -0.174 0.000 1.053 190 V CA 2.572 64.698 62.300 -0.289 0.000 1.027 190 V CB -1.416 30.070 31.823 -0.561 0.000 0.646 190 V HN 0.612 nan 8.190 nan 0.000 0.447 191 T N 0.315 114.901 114.554 0.054 0.000 2.708 191 T HA -0.187 4.163 4.350 0.000 0.000 0.266 191 T C 1.918 176.667 174.700 0.083 0.000 1.037 191 T CA 1.888 64.092 62.100 0.172 0.000 1.146 191 T CB -0.388 68.617 68.868 0.227 0.000 0.865 191 T HN 0.324 nan 8.240 nan 0.000 0.435 192 L N 1.303 122.579 121.223 0.087 0.000 2.043 192 L HA -0.019 4.321 4.340 0.000 0.000 0.212 192 L C 2.456 179.348 176.870 0.037 0.000 1.075 192 L CA 2.148 57.067 54.840 0.132 0.000 0.752 192 L CB -1.103 41.065 42.059 0.181 0.000 0.891 192 L HN 0.300 nan 8.230 nan 0.000 0.432 193 G N -0.292 108.495 108.800 -0.022 0.000 2.404 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 193 G C 1.521 176.322 174.900 -0.164 0.000 1.174 193 G CA 0.846 45.890 45.100 -0.095 0.000 0.780 193 G HN 0.365 nan 8.290 nan 0.000 0.537 194 I N 1.023 121.506 120.570 -0.144 0.000 2.208 194 I HA -0.141 4.029 4.170 0.000 0.000 0.245 194 I C 2.631 178.652 176.117 -0.160 0.000 1.097 194 I CA 1.258 62.481 61.300 -0.128 0.000 1.363 194 I CB -0.871 37.099 38.000 -0.050 0.000 1.051 194 I HN 0.202 nan 8.210 nan 0.000 0.413 195 K N 0.830 121.129 120.400 -0.168 0.000 2.009 195 K HA -0.166 4.154 4.320 0.000 0.000 0.210 195 K C 2.209 178.376 176.600 -0.723 0.000 1.049 195 K CA 1.739 57.859 56.287 -0.278 0.000 0.929 195 K CB -0.227 32.229 32.500 -0.072 0.000 0.714 195 K HN 0.307 nan 8.250 nan 0.000 0.440 196 A N 1.396 123.614 122.820 -1.004 0.000 1.940 196 A HA -0.179 4.141 4.320 0.000 0.000 0.219 196 A C 2.096 179.372 177.584 -0.512 0.000 1.176 196 A CA 1.219 52.554 52.037 -1.170 0.000 0.631 196 A CB -0.500 18.139 19.000 -0.602 0.000 0.814 196 A HN 0.212 nan 8.150 nan 0.000 0.446 197 L N -0.044 120.981 121.223 -0.329 0.000 1.994 197 L HA -0.143 4.197 4.340 0.000 0.000 0.208 197 L C 2.308 179.081 176.870 -0.162 0.000 1.071 197 L CA 2.268 56.990 54.840 -0.197 0.000 0.745 197 L CB -0.603 41.364 42.059 -0.154 0.000 0.892 197 L HN 0.352 nan 8.230 nan 0.000 0.431 198 K N -0.920 119.383 120.400 -0.161 0.000 2.089 198 K HA -0.247 4.073 4.320 0.000 0.000 0.210 198 K C 2.260 178.808 176.600 -0.087 0.000 1.048 198 K CA 1.697 57.922 56.287 -0.104 0.000 0.926 198 K CB -0.562 31.889 32.500 -0.082 0.000 0.714 198 K HN 0.471 nan 8.250 nan 0.000 0.448 199 S N 1.034 116.653 115.700 -0.136 0.000 2.420 199 S HA -0.158 4.312 4.470 0.000 0.000 0.237 199 S C 1.911 176.498 174.600 -0.021 0.000 1.023 199 S CA 1.961 60.130 58.200 -0.051 0.000 0.991 199 S CB -0.233 62.935 63.200 -0.053 0.000 0.792 199 S HN 0.422 nan 8.310 nan 0.000 0.488 200 S N 0.307 115.975 115.700 -0.053 0.000 2.524 200 S HA 0.327 4.797 4.470 0.000 0.000 0.216 200 S C 0.623 175.209 174.600 -0.025 0.000 0.987 200 S CA -0.470 57.712 58.200 -0.031 0.000 0.909 200 S CB -0.558 62.614 63.200 -0.047 0.000 0.781 200 S HN 0.491 nan 8.310 nan 0.000 0.521 201 L N 1.998 123.203 121.223 -0.029 0.000 2.439 201 L HA 0.362 4.702 4.340 0.000 0.000 0.269 201 L C 0.556 177.420 176.870 -0.010 0.000 1.179 201 L CA -0.498 54.329 54.840 -0.021 0.000 0.828 201 L CB 0.176 42.221 42.059 -0.024 0.000 1.106 201 L HN 0.124 nan 8.230 nan 0.000 0.467 202 E N 2.216 122.411 120.200 -0.007 0.000 2.414 202 E HA -0.035 4.315 4.350 0.000 0.000 0.263 202 E C -0.256 176.344 176.600 -0.000 0.000 1.000 202 E CA -0.186 56.213 56.400 -0.002 0.000 0.914 202 E CB 0.385 30.083 29.700 -0.003 0.000 0.948 202 E HN 0.314 nan 8.360 nan 0.000 0.444 203 E N 2.868 123.070 120.200 0.004 0.000 2.608 203 E HA -0.075 4.275 4.350 0.000 0.000 0.259 203 E C 0.834 177.436 176.600 0.003 0.000 0.951 203 E CA 0.892 57.295 56.400 0.005 0.000 0.945 203 E CB 0.059 29.764 29.700 0.008 0.000 0.916 203 E HN 0.725 nan 8.360 nan 0.000 0.477 204 G N 2.378 111.181 108.800 0.004 0.000 2.184 204 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 204 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 204 G C 0.145 175.045 174.900 0.000 0.000 0.975 204 G CA 0.618 45.719 45.100 0.002 0.000 0.642 204 G HN 0.725 nan 8.290 nan 0.000 0.536 205 E N 0.575 120.774 120.200 -0.002 0.000 2.266 205 E HA 0.481 4.831 4.350 0.000 0.000 0.277 205 E C -0.381 176.215 176.600 -0.006 0.000 1.018 205 E CA -0.561 55.836 56.400 -0.005 0.000 0.840 205 E CB 0.655 30.351 29.700 -0.007 0.000 1.082 205 E HN 0.350 nan 8.360 nan 0.000 0.395 206 E N 4.229 124.425 120.200 -0.006 0.000 2.166 206 E HA 0.160 4.510 4.350 0.000 0.000 0.275 206 E C -0.996 175.599 176.600 -0.009 0.000 0.941 206 E CA -0.951 55.445 56.400 -0.006 0.000 0.784 206 E CB 1.064 30.763 29.700 -0.002 0.000 1.115 206 E HN 0.351 nan 8.360 nan 0.000 0.399 207 L N 6.189 127.405 121.223 -0.011 0.000 2.530 207 L HA 0.003 4.343 4.340 0.000 0.000 0.273 207 L C 1.606 178.472 176.870 -0.008 0.000 1.141 207 L CA 0.593 55.423 54.840 -0.016 0.000 0.905 207 L CB 0.312 42.358 42.059 -0.022 0.000 1.202 207 L HN 0.558 nan 8.230 nan 0.000 0.473 208 K N 4.670 125.064 120.400 -0.011 0.000 2.155 208 K HA 0.259 4.579 4.320 0.000 0.000 0.203 208 K C 0.208 176.808 176.600 -0.000 0.000 1.052 208 K CA 0.770 57.054 56.287 -0.005 0.000 0.948 208 K CB -0.001 32.494 32.500 -0.008 0.000 0.728 208 K HN 0.691 nan 8.250 nan 0.000 0.448 209 A N 2.043 124.859 122.820 -0.005 0.000 0.770 209 A HA 0.111 4.431 4.320 0.000 0.000 0.239 209 A C -2.939 174.635 177.584 -0.016 0.000 0.332 209 A CA -1.204 50.833 52.037 0.001 0.000 0.413 209 A CB -0.820 18.190 19.000 0.017 0.000 1.063 209 A HN 0.243 nan 8.150 nan 0.000 0.350 210 P HA 0.469 nan 4.420 nan 0.000 0.277 210 P C -0.224 177.039 177.300 -0.061 0.000 1.271 210 P CA -0.119 62.945 63.100 -0.060 0.000 0.795 210 P CB 0.701 32.345 31.700 -0.093 0.000 1.101 211 E N -0.102 120.055 120.200 -0.072 0.000 2.313 211 E HA 0.399 4.749 4.350 0.000 0.000 0.276 211 E C -0.317 176.201 176.600 -0.135 0.000 1.031 211 E CA -0.314 56.041 56.400 -0.075 0.000 0.857 211 E CB 0.514 30.175 29.700 -0.066 0.000 1.040 211 E HN 0.333 nan 8.360 nan 0.000 0.408 212 I N 1.379 121.849 120.570 -0.166 0.000 2.730 212 I HA 0.656 4.826 4.170 0.000 0.000 0.298 212 I C -0.691 175.280 176.117 -0.243 0.000 1.089 212 I CA -0.853 60.236 61.300 -0.352 0.000 1.041 212 I CB 2.124 39.659 38.000 -0.775 0.000 1.235 212 I HN 0.477 nan 8.210 nan 0.000 0.423 213 A N 3.305 126.013 122.820 -0.187 0.000 2.540 213 A HA 0.808 5.128 4.320 0.000 0.000 0.297 213 A C -0.879 176.831 177.584 0.210 0.000 1.056 213 A CA -0.474 51.626 52.037 0.106 0.000 0.700 213 A CB 1.931 21.014 19.000 0.138 0.000 1.280 213 A HN 0.754 nan 8.150 nan 0.000 0.398 214 S N 1.333 117.235 115.700 0.337 0.000 2.595 214 S HA 0.870 5.340 4.470 0.000 0.000 0.281 214 S C -0.877 173.718 174.600 -0.008 0.000 1.117 214 S CA -0.595 57.761 58.200 0.260 0.000 0.873 214 S CB 1.602 65.005 63.200 0.339 0.000 1.108 214 S HN 1.598 nan 8.310 nan 0.000 0.477 215 I N 1.960 122.412 120.570 -0.196 0.000 2.619 215 I HA 0.638 4.808 4.170 0.000 0.000 0.292 215 I C -1.021 175.016 176.117 -0.133 0.000 1.100 215 I CA -0.347 60.741 61.300 -0.353 0.000 1.043 215 I CB 2.293 39.717 38.000 -0.960 0.000 1.239 215 I HN 1.071 nan 8.210 nan 0.000 0.420 216 T N 3.400 117.927 114.554 -0.045 0.000 2.908 216 T HA 0.544 4.894 4.350 0.000 0.000 0.290 216 T C -0.255 174.431 174.700 -0.023 0.000 1.034 216 T CA -0.729 61.353 62.100 -0.031 0.000 1.010 216 T CB 1.758 70.677 68.868 0.086 0.000 1.068 216 T HN 0.286 nan 8.240 nan 0.000 0.481 217 V N 2.135 122.028 119.914 -0.035 0.000 2.720 217 V HA 0.358 4.478 4.120 0.000 0.000 0.307 217 V C 1.834 177.941 176.094 0.021 0.000 1.071 217 V CA 1.740 64.033 62.300 -0.011 0.000 1.199 217 V CB -0.074 31.735 31.823 -0.025 0.000 0.900 217 V HN 1.505 nan 8.190 nan 0.000 0.494 218 G N 3.625 112.449 108.800 0.039 0.000 2.217 218 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 218 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 218 G C 0.171 175.134 174.900 0.105 0.000 0.990 218 G CA 0.167 45.301 45.100 0.057 0.000 0.627 218 G HN 0.638 nan 8.290 nan 0.000 0.522 219 N N 0.110 118.879 118.700 0.115 0.000 2.402 219 N HA 0.495 5.236 4.740 0.000 0.000 0.294 219 N C -0.254 175.321 175.510 0.108 0.000 1.203 219 N CA -0.617 52.495 53.050 0.104 0.000 0.838 219 N CB 1.325 39.842 38.487 0.049 0.000 1.306 219 N HN 0.249 nan 8.380 nan 0.000 0.510 220 K N 0.287 120.683 120.400 -0.007 0.000 2.090 220 K HA 0.245 4.565 4.320 0.000 0.000 0.250 220 K C -0.430 176.126 176.600 -0.073 0.000 1.004 220 K CA -0.408 55.771 56.287 -0.180 0.000 0.919 220 K CB 0.641 33.029 32.500 -0.188 0.000 1.045 220 K HN 0.402 nan 8.250 nan 0.000 0.471 221 Y N 1.688 121.921 120.300 -0.113 0.000 2.597 221 Y HA -0.080 4.470 4.550 0.000 0.000 0.336 221 Y C 0.631 176.539 175.900 0.013 0.000 1.216 221 Y CA 0.407 58.498 58.100 -0.015 0.000 1.463 221 Y CB 0.554 39.001 38.460 -0.022 0.000 1.303 221 Y HN 0.407 nan 8.280 nan 0.000 0.576 222 R N 3.453 124.109 120.500 0.261 0.000 2.562 222 R HA 0.640 4.980 4.340 0.000 0.000 0.298 222 R C -1.837 174.645 176.300 0.304 0.000 0.961 222 R CA -0.966 55.266 56.100 0.219 0.000 0.881 222 R CB 1.271 31.656 30.300 0.140 0.000 1.159 222 R HN 0.455 nan 8.270 nan 0.000 0.450 223 I N 3.642 124.341 120.570 0.215 0.000 2.337 223 I HA 0.165 4.335 4.170 0.000 0.000 0.285 223 I C -0.480 175.782 176.117 0.242 0.000 1.041 223 I CA -0.725 60.698 61.300 0.204 0.000 1.199 223 I CB 0.287 38.344 38.000 0.095 0.000 1.370 223 I HN 0.445 nan 8.210 nan 0.000 0.470 224 Y N 4.228 124.548 120.300 0.034 0.000 2.895 224 Y HA -0.037 4.513 4.550 0.000 0.000 0.334 224 Y C 0.934 176.848 175.900 0.023 0.000 1.261 224 Y CA -0.313 57.804 58.100 0.028 0.000 1.560 224 Y CB -0.304 38.161 38.460 0.007 0.000 1.253 224 Y HN 0.645 nan 8.280 nan 0.000 0.582 225 D N 1.109 121.589 120.400 0.133 0.000 2.387 225 D HA 0.077 4.717 4.640 0.000 0.000 0.251 225 D C 1.206 177.566 176.300 0.101 0.000 1.141 225 D CA -0.592 53.462 54.000 0.090 0.000 0.987 225 D CB 0.575 41.404 40.800 0.048 0.000 1.116 225 D HN 0.440 nan 8.370 nan 0.000 0.491 226 Q N 1.091 120.933 119.800 0.070 0.000 2.156 226 Q HA -0.356 3.984 4.340 0.000 0.000 0.211 226 Q C 1.359 177.405 176.000 0.078 0.000 0.995 226 Q CA 2.509 58.351 55.803 0.065 0.000 0.877 226 Q CB -0.885 27.877 28.738 0.041 0.000 0.920 226 Q HN 0.911 nan 8.270 nan 0.000 0.416 227 E N -0.065 120.173 120.200 0.064 0.000 2.435 227 E HA -0.076 4.274 4.350 0.000 0.000 0.195 227 E C 1.651 178.301 176.600 0.082 0.000 1.029 227 E CA 0.585 57.020 56.400 0.059 0.000 0.865 227 E CB -0.043 29.675 29.700 0.031 0.000 0.833 227 E HN 0.589 nan 8.360 nan 0.000 0.510 228 E N 0.596 120.862 120.200 0.110 0.000 2.112 228 E HA -0.079 4.271 4.350 0.000 0.000 0.190 228 E C 1.948 178.773 176.600 0.374 0.000 0.979 228 E CA 0.857 57.353 56.400 0.160 0.000 0.814 228 E CB 0.360 30.100 29.700 0.066 0.000 0.762 228 E HN 0.141 nan 8.360 nan 0.000 0.460 229 V N 0.775 120.887 119.914 0.329 0.000 2.667 229 V HA -0.163 3.957 4.120 0.000 0.000 0.252 229 V C 2.074 178.369 176.094 0.336 0.000 1.065 229 V CA 1.305 63.808 62.300 0.338 0.000 1.083 229 V CB -0.260 31.654 31.823 0.152 0.000 0.692 229 V HN 0.107 nan 8.190 nan 0.000 0.468 230 K N 0.648 121.172 120.400 0.206 0.000 2.103 230 K HA -0.166 4.154 4.320 0.000 0.000 0.207 230 K C 1.712 178.370 176.600 0.098 0.000 1.048 230 K CA 1.134 57.496 56.287 0.124 0.000 0.930 230 K CB -0.176 32.365 32.500 0.069 0.000 0.716 230 K HN 0.156 nan 8.250 nan 0.000 0.444 231 K N -0.643 119.793 120.400 0.060 0.000 2.665 231 K HA -0.006 4.314 4.320 0.000 0.000 0.196 231 K C 0.181 176.551 176.600 -0.383 0.000 1.021 231 K CA 0.678 56.862 56.287 -0.173 0.000 1.066 231 K CB -0.136 32.190 32.500 -0.291 0.000 0.849 231 K HN 0.179 nan 8.250 nan 0.000 0.500 232 F N -2.085 117.879 119.950 0.023 0.000 2.883 232 F HA 0.232 4.759 4.527 0.000 0.000 0.351 232 F C 0.692 176.493 175.800 0.001 0.000 0.970 232 F CA -0.545 57.464 58.000 0.014 0.000 1.130 232 F CB 0.363 39.374 39.000 0.018 0.000 1.015 232 F HN -0.183 nan 8.300 nan 0.000 0.585 233 L N 0.000 121.328 121.223 0.174 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.899 54.840 0.098 0.000 0.813 233 L CB 0.000 42.105 42.059 0.077 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502