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 1kiu_1_K DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 V N 1.380 121.236 119.914 -0.097 0.000 2.313 2 V HA 0.754 4.874 4.120 0.000 0.000 0.278 2 V C 0.474 176.529 176.094 -0.066 0.000 1.017 2 V CA -0.184 62.053 62.300 -0.105 0.000 0.823 2 V CB 1.267 33.010 31.823 -0.134 0.000 1.010 2 V HN 1.394 nan 8.190 nan 0.000 0.443 3 A N 5.965 128.754 122.820 -0.051 0.000 2.943 3 A HA 0.590 4.910 4.320 0.000 0.000 0.327 3 A C -0.338 177.230 177.584 -0.028 0.000 1.141 3 A CA -0.474 51.542 52.037 -0.034 0.000 0.773 3 A CB 0.244 19.230 19.000 -0.024 0.000 1.143 3 A HN 0.796 nan 8.150 nan 0.000 0.463 4 L N 1.576 122.780 121.223 -0.032 0.000 2.667 4 L HA -0.069 4.271 4.340 0.000 0.000 0.278 4 L C 1.831 178.692 176.870 -0.016 0.000 1.217 4 L CA 0.532 55.356 54.840 -0.026 0.000 0.935 4 L CB 0.623 42.663 42.059 -0.031 0.000 1.193 4 L HN 0.822 nan 8.230 nan 0.000 0.493 5 G N 3.347 112.140 108.800 -0.012 0.000 2.499 5 G HA2 -0.069 3.891 3.960 0.000 0.000 0.221 5 G HA3 -0.069 3.891 3.960 0.000 0.000 0.221 5 G C 0.591 175.487 174.900 -0.007 0.000 1.109 5 G CA 0.755 45.850 45.100 -0.009 0.000 0.749 5 G HN 0.723 nan 8.290 nan 0.000 0.568 6 A N -0.668 122.147 122.820 -0.007 0.000 2.356 6 A HA 0.626 4.946 4.320 0.000 0.000 0.310 6 A C 0.762 178.342 177.584 -0.006 0.000 1.075 6 A CA 0.309 52.344 52.037 -0.004 0.000 0.746 6 A CB 1.345 20.342 19.000 -0.005 0.000 1.221 6 A HN 0.300 nan 8.150 nan 0.000 0.443 7 T N -1.265 113.288 114.554 -0.002 0.000 3.023 7 T HA 0.300 4.650 4.350 0.000 0.000 0.253 7 T C 0.366 175.061 174.700 -0.009 0.000 1.038 7 T CA 0.020 62.121 62.100 0.002 0.000 0.962 7 T CB -0.232 68.641 68.868 0.008 0.000 1.018 7 T HN 0.910 nan 8.240 nan 0.000 0.521 8 R N 0.224 120.704 120.500 -0.033 0.000 2.792 8 R HA 0.567 4.907 4.340 0.000 0.000 0.285 8 R C -2.196 174.049 176.300 -0.092 0.000 1.207 8 R CA -0.673 55.368 56.100 -0.097 0.000 1.091 8 R CB 0.604 30.820 30.300 -0.140 0.000 1.263 8 R HN 0.040 nan 8.270 nan 0.000 0.403 9 V N 3.967 123.827 119.914 -0.091 0.000 2.630 9 V HA 0.523 4.643 4.120 0.000 0.000 0.305 9 V C 0.207 176.286 176.094 -0.025 0.000 1.046 9 V CA -1.015 61.263 62.300 -0.036 0.000 0.934 9 V CB 2.027 33.848 31.823 -0.004 0.000 1.003 9 V HN 0.613 nan 8.190 nan 0.000 0.451 10 I N 3.283 123.874 120.570 0.036 0.000 2.355 10 I HA 0.302 4.472 4.170 0.000 0.000 0.288 10 I C -0.839 175.368 176.117 0.149 0.000 0.999 10 I CA -0.585 60.777 61.300 0.103 0.000 1.163 10 I CB 1.197 39.245 38.000 0.081 0.000 1.316 10 I HN 0.649 nan 8.210 nan 0.000 0.454 11 Y N 8.968 129.316 120.300 0.080 0.000 2.404 11 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 11 Y C -2.213 173.719 175.900 0.055 0.000 0.970 11 Y CA -1.985 56.161 58.100 0.077 0.000 1.180 11 Y CB 1.047 39.610 38.460 0.171 0.000 1.138 11 Y HN 0.433 nan 8.280 nan 0.000 0.510 12 P HA 0.178 nan 4.420 nan 0.000 0.274 12 P C -1.215 175.969 177.300 -0.194 0.000 1.260 12 P CA -0.146 62.836 63.100 -0.196 0.000 0.793 12 P CB 0.675 32.257 31.700 -0.196 0.000 1.048 13 A N 0.391 123.135 122.820 -0.127 0.000 2.295 13 A HA 0.558 4.878 4.320 0.000 0.000 0.318 13 A C 1.084 178.679 177.584 0.018 0.000 1.134 13 A CA 0.091 52.110 52.037 -0.031 0.000 0.827 13 A CB -0.602 18.347 19.000 -0.085 0.000 1.136 13 A HN 0.798 nan 8.150 nan 0.000 0.493 14 G N 0.143 109.013 108.800 0.118 0.000 2.179 14 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 14 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 14 G C 0.190 175.116 174.900 0.043 0.000 1.010 14 G CA 0.577 45.728 45.100 0.085 0.000 0.736 14 G HN 0.762 nan 8.290 nan 0.000 0.513 15 Q N -0.667 119.137 119.800 0.006 0.000 2.214 15 Q HA 0.478 4.818 4.340 0.000 0.000 0.251 15 Q C 1.156 177.184 176.000 0.047 0.000 0.936 15 Q CA -0.288 55.461 55.803 -0.090 0.000 0.894 15 Q CB 1.719 30.225 28.738 -0.385 0.000 1.252 15 Q HN 0.442 nan 8.270 nan 0.000 0.448 16 K N 1.247 121.669 120.400 0.037 0.000 2.118 16 K HA 0.009 4.329 4.320 0.000 0.000 0.214 16 K C 0.102 176.786 176.600 0.139 0.000 1.023 16 K CA 0.611 56.961 56.287 0.106 0.000 0.948 16 K CB 0.374 32.910 32.500 0.059 0.000 0.851 16 K HN 0.658 nan 8.250 nan 0.000 0.455 17 Q N 0.492 120.329 119.800 0.062 0.000 2.345 17 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 17 Q C -1.291 174.720 176.000 0.018 0.000 1.054 17 Q CA -1.004 54.836 55.803 0.062 0.000 0.835 17 Q CB 2.548 31.307 28.738 0.036 0.000 1.339 17 Q HN -0.006 nan 8.270 nan 0.000 0.447 18 V N 2.617 122.557 119.914 0.043 0.000 2.340 18 V HA 0.173 4.293 4.120 0.000 0.000 0.277 18 V C -0.291 175.805 176.094 0.002 0.000 1.017 18 V CA -0.643 61.662 62.300 0.008 0.000 0.820 18 V CB 1.006 32.863 31.823 0.056 0.000 1.028 18 V HN 0.787 nan 8.190 nan 0.000 0.436 19 Q N 2.878 122.676 119.800 -0.004 0.000 2.524 19 Q HA 0.529 4.869 4.340 0.000 0.000 0.246 19 Q C -0.768 175.230 176.000 -0.004 0.000 1.063 19 Q CA -0.142 55.660 55.803 -0.002 0.000 0.945 19 Q CB 1.125 29.860 28.738 -0.005 0.000 1.292 19 Q HN 0.480 nan 8.270 nan 0.000 0.518 20 L N -0.306 120.917 121.223 0.001 0.000 2.666 20 L HA 0.503 4.843 4.340 0.000 0.000 0.259 20 L C -1.730 175.146 176.870 0.009 0.000 0.919 20 L CA -0.141 54.699 54.840 -0.000 0.000 0.927 20 L CB 1.393 43.449 42.059 -0.006 0.000 1.423 20 L HN 0.699 nan 8.230 nan 0.000 0.426 21 A N 3.580 126.403 122.820 0.005 0.000 2.351 21 A HA 0.737 5.057 4.320 0.000 0.000 0.257 21 A C -0.745 176.853 177.584 0.022 0.000 1.087 21 A CA -0.189 51.855 52.037 0.012 0.000 0.798 21 A CB 0.761 19.761 19.000 0.001 0.000 1.033 21 A HN 0.928 nan 8.150 nan 0.000 0.488 22 V N 2.298 122.238 119.914 0.045 0.000 2.462 22 V HA 0.357 4.477 4.120 0.000 0.000 0.288 22 V C -0.025 176.102 176.094 0.055 0.000 1.020 22 V CA -0.425 61.908 62.300 0.056 0.000 0.857 22 V CB 1.158 33.055 31.823 0.123 0.000 1.013 22 V HN 0.991 nan 8.190 nan 0.000 0.431 23 T N 3.016 117.584 114.554 0.022 0.000 2.944 23 T HA 0.437 4.787 4.350 0.000 0.000 0.284 23 T C -0.206 174.498 174.700 0.006 0.000 1.010 23 T CA -0.516 61.595 62.100 0.018 0.000 1.025 23 T CB 1.441 70.312 68.868 0.005 0.000 1.079 23 T HN 0.621 nan 8.240 nan 0.000 0.516 24 N N 0.748 119.457 118.700 0.016 0.000 2.573 24 N HA 0.239 4.979 4.740 0.000 0.000 0.262 24 N C 0.245 175.763 175.510 0.012 0.000 1.029 24 N CA -0.444 52.607 53.050 0.001 0.000 0.882 24 N CB 0.700 39.218 38.487 0.052 0.000 1.204 24 N HN 0.473 nan 8.380 nan 0.000 0.519 25 N N 1.782 120.477 118.700 -0.008 0.000 2.573 25 N HA -0.071 4.669 4.740 0.000 0.000 0.187 25 N C -0.763 174.761 175.510 0.024 0.000 1.107 25 N CA 0.576 53.629 53.050 0.005 0.000 0.918 25 N CB 0.115 38.598 38.487 -0.007 0.000 0.966 25 N HN 0.552 nan 8.380 nan 0.000 0.448 26 D N 1.243 121.669 120.400 0.042 0.000 2.338 26 D HA -0.031 4.609 4.640 0.000 0.000 0.255 26 D C 0.860 177.217 176.300 0.094 0.000 1.237 26 D CA 0.035 54.089 54.000 0.091 0.000 0.883 26 D CB 0.999 41.914 40.800 0.192 0.000 1.087 26 D HN 0.236 nan 8.370 nan 0.000 0.485 27 E N 2.463 122.702 120.200 0.066 0.000 2.026 27 E HA -0.191 4.159 4.350 0.000 0.000 0.206 27 E C 0.533 177.169 176.600 0.059 0.000 1.028 27 E CA 1.245 57.676 56.400 0.052 0.000 0.845 27 E CB -0.044 29.678 29.700 0.037 0.000 0.772 27 E HN 0.689 nan 8.360 nan 0.000 0.462 28 N N -0.348 118.386 118.700 0.057 0.000 2.448 28 N HA 0.341 5.081 4.740 0.000 0.000 0.279 28 N C -1.279 174.252 175.510 0.036 0.000 1.025 28 N CA -0.338 52.738 53.050 0.043 0.000 0.898 28 N CB 1.670 40.170 38.487 0.022 0.000 1.303 28 N HN -0.006 nan 8.380 nan 0.000 0.495 29 S N 0.504 116.218 115.700 0.024 0.000 2.714 29 S HA 0.198 4.668 4.470 0.000 0.000 0.297 29 S C -1.288 173.203 174.600 -0.183 0.000 0.993 29 S CA -0.947 57.191 58.200 -0.104 0.000 0.844 29 S CB 1.103 64.261 63.200 -0.071 0.000 1.043 29 S HN 0.412 nan 8.310 nan 0.000 0.457 30 T N 2.712 117.036 114.554 -0.383 0.000 2.823 30 T HA 0.707 5.057 4.350 0.000 0.000 0.279 30 T C -1.587 172.792 174.700 -0.535 0.000 0.998 30 T CA -0.335 61.605 62.100 -0.266 0.000 0.994 30 T CB 0.466 69.266 68.868 -0.114 0.000 0.960 30 T HN 0.565 nan 8.240 nan 0.000 0.448 31 Y N 1.163 121.487 120.300 0.038 0.000 2.386 31 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 31 Y C 0.144 176.053 175.900 0.015 0.000 1.002 31 Y CA -1.251 56.862 58.100 0.023 0.000 1.068 31 Y CB 1.041 39.510 38.460 0.015 0.000 1.203 31 Y HN 0.461 nan 8.280 nan 0.000 0.443 32 L N 5.231 126.528 121.223 0.124 0.000 2.450 32 L HA 0.035 4.375 4.340 0.000 0.000 0.256 32 L C -0.134 176.739 176.870 0.005 0.000 1.374 32 L CA -0.125 54.753 54.840 0.063 0.000 1.210 32 L CB -0.886 41.201 42.059 0.047 0.000 1.394 32 L HN 0.505 nan 8.230 nan 0.000 0.438 33 I N 1.575 122.102 120.570 -0.072 0.000 3.075 33 I HA -0.192 3.978 4.170 0.000 0.000 0.320 33 I C 0.424 176.341 176.117 -0.334 0.000 1.211 33 I CA 1.092 62.210 61.300 -0.302 0.000 1.463 33 I CB -0.337 37.197 38.000 -0.776 0.000 1.308 33 I HN 0.657 nan 8.210 nan 0.000 0.553 34 Q N 4.451 124.132 119.800 -0.199 0.000 2.268 34 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 34 Q C -1.302 174.688 176.000 -0.016 0.000 1.006 34 Q CA -0.494 55.309 55.803 -0.001 0.000 0.824 34 Q CB 1.958 30.853 28.738 0.261 0.000 1.306 34 Q HN 0.823 nan 8.270 nan 0.000 0.424 35 S N 2.278 117.995 115.700 0.029 0.000 2.513 35 S HA 0.942 5.412 4.470 0.000 0.000 0.299 35 S C -1.188 173.524 174.600 0.187 0.000 1.087 35 S CA -0.609 57.541 58.200 -0.082 0.000 1.012 35 S CB 1.070 64.219 63.200 -0.085 0.000 1.044 35 S HN 0.705 nan 8.310 nan 0.000 0.485 36 W N -0.310 121.000 121.300 0.017 0.000 3.161 36 W HA 0.681 5.341 4.660 0.000 0.000 0.314 36 W C -2.675 173.895 176.519 0.085 0.000 1.245 36 W CA -1.150 56.222 57.345 0.046 0.000 1.191 36 W CB 0.152 29.636 29.460 0.040 0.000 1.392 36 W HN 0.527 nan 8.180 nan 0.000 0.568 37 V N 2.091 122.229 119.914 0.374 0.000 2.715 37 V HA 0.472 4.593 4.120 0.000 0.000 0.310 37 V C 0.086 176.459 176.094 0.465 0.000 1.054 37 V CA -0.569 61.944 62.300 0.355 0.000 0.928 37 V CB 1.520 33.557 31.823 0.358 0.000 1.007 37 V HN 0.804 nan 8.190 nan 0.000 0.437 38 E N 2.361 122.824 120.200 0.439 0.000 3.651 38 E HA 0.410 4.760 4.350 0.000 0.000 0.355 38 E C -0.379 176.352 176.600 0.217 0.000 0.603 38 E CA -0.423 56.179 56.400 0.337 0.000 1.746 38 E CB 0.465 30.361 29.700 0.327 0.000 2.323 38 E HN 0.782 nan 8.360 nan 0.000 0.497 39 N N -0.916 117.852 118.700 0.113 0.000 3.227 39 N HA 0.112 4.852 4.740 0.000 0.000 0.241 39 N C 0.055 175.526 175.510 -0.066 0.000 1.480 39 N CA 0.282 53.165 53.050 -0.278 0.000 0.886 39 N CB 0.892 39.193 38.487 -0.309 0.000 1.406 39 N HN 0.271 nan 8.380 nan 0.000 0.514 40 A N 0.344 122.993 122.820 -0.285 0.000 1.948 40 A HA -0.162 4.158 4.320 0.000 0.000 0.220 40 A C 0.727 178.420 177.584 0.181 0.000 1.177 40 A CA 2.286 54.292 52.037 -0.051 0.000 0.636 40 A CB -0.875 18.048 19.000 -0.129 0.000 0.815 40 A HN 0.737 nan 8.150 nan 0.000 0.449 41 D N -0.960 119.479 120.400 0.064 0.000 2.434 41 D HA 0.397 5.037 4.640 0.000 0.000 0.232 41 D C 0.978 177.314 176.300 0.060 0.000 1.166 41 D CA 0.830 54.866 54.000 0.060 0.000 0.830 41 D CB -0.281 40.523 40.800 0.005 0.000 0.960 41 D HN 0.521 nan 8.370 nan 0.000 0.497 42 G N 0.536 109.421 108.800 0.142 0.000 2.366 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.299 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.299 42 G C 0.039 174.981 174.900 0.070 0.000 1.020 42 G CA 0.002 45.156 45.100 0.090 0.000 1.026 42 G HN 0.317 nan 8.290 nan 0.000 0.512 43 V N 0.881 120.836 119.914 0.068 0.000 2.409 43 V HA 0.474 4.594 4.120 0.000 0.000 0.291 43 V C 0.662 176.796 176.094 0.066 0.000 1.020 43 V CA -0.549 61.776 62.300 0.040 0.000 0.848 43 V CB 1.713 33.536 31.823 0.000 0.000 0.990 43 V HN 0.720 nan 8.190 nan 0.000 0.430 44 K N 2.792 123.234 120.400 0.070 0.000 2.168 44 K HA 0.612 4.932 4.320 0.000 0.000 0.258 44 K C -0.517 176.109 176.600 0.043 0.000 1.010 44 K CA -0.001 56.339 56.287 0.089 0.000 0.929 44 K CB 1.235 33.743 32.500 0.014 0.000 0.998 44 K HN 0.742 nan 8.250 nan 0.000 0.479 45 D N -0.173 120.266 120.400 0.065 0.000 1.952 45 D HA 0.129 4.769 4.640 0.000 0.000 0.047 45 D C 0.514 176.849 176.300 0.060 0.000 1.444 45 D CA -0.124 53.900 54.000 0.039 0.000 0.875 45 D CB -0.193 40.621 40.800 0.025 0.000 3.060 45 D HN 0.627 nan 8.370 nan 0.000 0.193 46 G N -1.039 107.810 108.800 0.081 0.000 4.446 46 G HA2 0.051 4.011 3.960 0.000 0.000 0.205 46 G HA3 0.051 4.011 3.960 0.000 0.000 0.205 46 G C 0.423 175.378 174.900 0.091 0.000 0.820 46 G CA -0.453 44.701 45.100 0.090 0.000 0.792 46 G HN 0.072 nan 8.290 nan 0.000 0.525 47 R N 0.112 120.665 120.500 0.089 0.000 2.366 47 R HA 0.420 4.760 4.340 0.000 0.000 0.201 47 R C -0.714 175.541 176.300 -0.075 0.000 1.057 47 R CA 0.423 56.526 56.100 0.005 0.000 1.086 47 R CB -0.352 29.983 30.300 0.058 0.000 0.914 47 R HN 0.162 nan 8.270 nan 0.000 0.476 48 F N -1.389 118.570 119.950 0.015 0.000 2.684 48 F HA 0.231 4.758 4.527 0.000 0.000 0.329 48 F C -0.977 174.824 175.800 0.002 0.000 1.094 48 F CA -1.789 56.162 58.000 -0.082 0.000 1.116 48 F CB 0.523 39.419 39.000 -0.174 0.000 1.366 48 F HN -0.337 nan 8.300 nan 0.000 0.567 49 I N 3.521 124.200 120.570 0.182 0.000 2.577 49 I HA 0.687 4.857 4.170 0.000 0.000 0.305 49 I C -0.413 175.735 176.117 0.053 0.000 0.986 49 I CA -0.936 60.433 61.300 0.115 0.000 1.189 49 I CB 1.774 39.833 38.000 0.098 0.000 1.355 49 I HN 0.204 nan 8.210 nan 0.000 0.476 50 V N 3.017 122.978 119.914 0.078 0.000 2.588 50 V HA 0.762 4.882 4.120 0.000 0.000 0.304 50 V C -0.584 175.559 176.094 0.082 0.000 1.042 50 V CA -0.566 61.770 62.300 0.059 0.000 0.877 50 V CB 1.934 33.801 31.823 0.073 0.000 0.996 50 V HN 0.874 nan 8.190 nan 0.000 0.425 51 T N 2.539 117.139 114.554 0.076 0.000 3.071 51 T HA 0.526 4.876 4.350 0.000 0.000 0.311 51 T C -3.193 171.575 174.700 0.112 0.000 1.042 51 T CA -1.867 60.292 62.100 0.098 0.000 1.028 51 T CB 2.378 71.291 68.868 0.075 0.000 1.068 51 T HN 0.462 nan 8.240 nan 0.000 0.451 52 P HA 0.213 nan 4.420 nan 0.000 0.271 52 P C -1.911 175.546 177.300 0.261 0.000 1.226 52 P CA -1.339 61.914 63.100 0.256 0.000 0.765 52 P CB 1.221 33.136 31.700 0.359 0.000 0.835 53 P HA -0.059 nan 4.420 nan 0.000 0.213 53 P C 0.418 177.742 177.300 0.041 0.000 1.170 53 P CA 1.280 64.450 63.100 0.116 0.000 0.893 53 P CB 0.514 32.282 31.700 0.113 0.000 0.784 54 L N -0.705 120.547 121.223 0.049 0.000 2.436 54 L HA 0.594 4.934 4.340 0.000 0.000 0.268 54 L C -1.430 175.475 176.870 0.058 0.000 0.974 54 L CA -1.088 53.721 54.840 -0.052 0.000 0.826 54 L CB 1.478 43.546 42.059 0.015 0.000 1.291 54 L HN -0.079 nan 8.230 nan 0.000 0.406 55 F N 3.107 123.097 119.950 0.067 0.000 2.713 55 F HA 0.867 5.394 4.527 0.000 0.000 0.311 55 F C -1.065 174.771 175.800 0.060 0.000 1.141 55 F CA -1.053 56.979 58.000 0.054 0.000 0.939 55 F CB 0.962 39.988 39.000 0.044 0.000 1.325 55 F HN 0.479 nan 8.300 nan 0.000 0.453 56 A N 2.229 125.286 122.820 0.396 0.000 2.276 56 A HA 0.660 4.980 4.320 0.000 0.000 0.300 56 A C -0.484 177.305 177.584 0.341 0.000 1.235 56 A CA -0.514 51.688 52.037 0.275 0.000 0.867 56 A CB 0.394 19.485 19.000 0.151 0.000 1.137 56 A HN 0.894 nan 8.150 nan 0.000 0.527 57 M N 3.392 123.193 119.600 0.336 0.000 3.344 57 M HA 0.131 4.611 4.480 0.000 0.000 0.224 57 M C 0.097 176.518 176.300 0.202 0.000 1.164 57 M CA -0.168 55.309 55.300 0.295 0.000 1.135 57 M CB -0.107 32.721 32.600 0.381 0.000 1.228 57 M HN 0.633 nan 8.290 nan 0.000 0.586 58 K N 0.857 121.336 120.400 0.131 0.000 2.580 58 K HA 0.030 4.350 4.320 0.000 0.000 0.278 58 K C 1.033 177.685 176.600 0.087 0.000 0.960 58 K CA 1.496 57.831 56.287 0.081 0.000 0.988 58 K CB 0.268 32.796 32.500 0.047 0.000 0.887 58 K HN 0.735 nan 8.250 nan 0.000 0.509 59 G N 2.480 111.323 108.800 0.070 0.000 2.611 59 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 59 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 59 G C -0.323 174.643 174.900 0.111 0.000 1.233 59 G CA 1.036 46.180 45.100 0.074 0.000 0.993 59 G HN 0.655 nan 8.290 nan 0.000 0.553 60 K N 0.107 120.556 120.400 0.081 0.000 3.084 60 K HA 0.544 4.864 4.320 0.000 0.000 0.210 60 K C 0.481 177.114 176.600 0.056 0.000 1.137 60 K CA -0.425 55.909 56.287 0.077 0.000 1.010 60 K CB 0.765 33.300 32.500 0.058 0.000 0.806 60 K HN 0.504 nan 8.250 nan 0.000 0.460 61 K N 1.061 121.497 120.400 0.060 0.000 2.188 61 K HA 0.045 4.365 4.320 0.000 0.000 0.246 61 K C -0.243 176.377 176.600 0.032 0.000 1.026 61 K CA 0.027 56.334 56.287 0.034 0.000 0.871 61 K CB 0.392 32.904 32.500 0.021 0.000 1.042 61 K HN 0.252 nan 8.250 nan 0.000 0.509 62 E N 2.331 122.534 120.200 0.006 0.000 2.437 62 E HA 0.177 4.527 4.350 0.000 0.000 0.238 62 E C -1.608 174.977 176.600 -0.025 0.000 0.969 62 E CA -0.587 55.816 56.400 0.004 0.000 0.759 62 E CB 0.233 29.932 29.700 -0.002 0.000 1.283 62 E HN 0.383 nan 8.360 nan 0.000 0.416 63 N N 1.986 120.670 118.700 -0.027 0.000 2.446 63 N HA 0.193 4.933 4.740 0.000 0.000 0.265 63 N C 0.255 175.752 175.510 -0.021 0.000 0.975 63 N CA -0.393 52.586 53.050 -0.120 0.000 0.928 63 N CB 1.637 39.876 38.487 -0.414 0.000 1.160 63 N HN 0.387 nan 8.380 nan 0.000 0.495 64 T N 0.173 114.711 114.554 -0.027 0.000 2.895 64 T HA 0.419 4.769 4.350 0.000 0.000 0.386 64 T C 0.229 174.967 174.700 0.063 0.000 1.112 64 T CA -0.115 61.994 62.100 0.016 0.000 1.070 64 T CB 0.218 69.083 68.868 -0.005 0.000 1.319 64 T HN 0.281 nan 8.240 nan 0.000 0.519 65 L N -1.526 119.731 121.223 0.056 0.000 2.720 65 L HA 0.638 4.978 4.340 0.000 0.000 0.261 65 L C -0.972 175.920 176.870 0.037 0.000 1.046 65 L CA -1.417 53.471 54.840 0.080 0.000 0.886 65 L CB 2.361 44.475 42.059 0.092 0.000 1.493 65 L HN 0.573 nan 8.230 nan 0.000 0.407 66 R N 0.553 121.075 120.500 0.036 0.000 2.686 66 R HA 0.635 4.975 4.340 0.000 0.000 0.286 66 R C -1.086 175.208 176.300 -0.010 0.000 0.969 66 R CA -0.383 55.725 56.100 0.015 0.000 0.898 66 R CB 2.061 32.375 30.300 0.024 0.000 1.183 66 R HN 0.419 nan 8.270 nan 0.000 0.456 67 I N 4.666 125.215 120.570 -0.034 0.000 2.316 67 I HA 0.202 4.372 4.170 0.000 0.000 0.286 67 I C -0.231 175.833 176.117 -0.088 0.000 1.107 67 I CA -0.206 61.009 61.300 -0.141 0.000 1.219 67 I CB 0.116 37.980 38.000 -0.226 0.000 1.455 67 I HN 0.315 nan 8.210 nan 0.000 0.498 68 L N 3.994 125.190 121.223 -0.045 0.000 2.479 68 L HA 0.411 4.751 4.340 0.000 0.000 0.248 68 L C -0.004 176.915 176.870 0.083 0.000 1.205 68 L CA -0.180 54.688 54.840 0.046 0.000 0.817 68 L CB 0.448 42.544 42.059 0.061 0.000 1.162 68 L HN 0.412 nan 8.230 nan 0.000 0.486 69 D N -1.131 119.376 120.400 0.177 0.000 2.896 69 D HA 0.509 5.149 4.640 0.000 0.000 0.241 69 D C -0.278 176.110 176.300 0.148 0.000 1.188 69 D CA -0.343 53.808 54.000 0.251 0.000 0.879 69 D CB 2.217 43.225 40.800 0.347 0.000 1.553 69 D HN 0.508 nan 8.370 nan 0.000 0.515 70 A N 2.840 125.726 122.820 0.111 0.000 2.259 70 A HA 0.201 4.521 4.320 0.000 0.000 0.213 70 A C 1.250 178.854 177.584 0.033 0.000 1.209 70 A CA 0.221 52.298 52.037 0.067 0.000 0.910 70 A CB 0.032 19.070 19.000 0.064 0.000 0.946 70 A HN 0.503 nan 8.150 nan 0.000 0.497 71 T N 0.130 114.684 114.554 -0.000 0.000 2.589 71 T HA -0.026 4.324 4.350 0.000 0.000 0.342 71 T C 0.665 175.354 174.700 -0.019 0.000 1.044 71 T CA 0.610 62.685 62.100 -0.042 0.000 1.020 71 T CB -0.045 68.742 68.868 -0.135 0.000 1.070 71 T HN 0.480 nan 8.240 nan 0.000 0.524 72 N N 1.176 119.859 118.700 -0.028 0.000 2.273 72 N HA 0.149 4.889 4.740 0.000 0.000 0.231 72 N C -0.211 175.297 175.510 -0.004 0.000 1.134 72 N CA -0.220 52.826 53.050 -0.006 0.000 0.856 72 N CB 0.051 38.535 38.487 -0.005 0.000 1.068 72 N HN 0.573 nan 8.380 nan 0.000 0.510 73 N N 0.538 119.223 118.700 -0.025 0.000 2.828 73 N HA -0.202 4.538 4.740 0.000 0.000 0.248 73 N C -0.580 174.924 175.510 -0.009 0.000 1.044 73 N CA 0.703 53.753 53.050 -0.001 0.000 0.851 73 N CB -1.181 37.347 38.487 0.069 0.000 1.136 73 N HN 0.453 nan 8.380 nan 0.000 0.572 74 Q N 0.288 120.063 119.800 -0.042 0.000 3.141 74 Q HA 0.217 4.557 4.340 0.000 0.000 0.304 74 Q C -0.438 175.537 176.000 -0.042 0.000 1.305 74 Q CA 0.518 56.304 55.803 -0.028 0.000 0.929 74 Q CB -0.109 28.610 28.738 -0.030 0.000 1.701 74 Q HN 0.434 nan 8.270 nan 0.000 0.483 75 L N 0.153 121.366 121.223 -0.016 0.000 2.401 75 L HA 0.517 4.857 4.340 0.000 0.000 0.266 75 L C -2.380 174.589 176.870 0.164 0.000 0.991 75 L CA -2.816 52.037 54.840 0.021 0.000 0.818 75 L CB 1.723 43.670 42.059 -0.186 0.000 1.321 75 L HN 0.028 nan 8.230 nan 0.000 0.413 76 P HA -0.087 nan 4.420 nan 0.000 0.263 76 P C -0.385 176.987 177.300 0.119 0.000 1.168 76 P CA 0.291 63.447 63.100 0.094 0.000 0.759 76 P CB 0.413 32.144 31.700 0.052 0.000 0.782 77 Q N 1.609 121.435 119.800 0.042 0.000 2.189 77 Q HA 0.013 4.353 4.340 0.000 0.000 0.223 77 Q C 0.703 176.665 176.000 -0.063 0.000 0.828 77 Q CA 0.399 56.200 55.803 -0.003 0.000 0.967 77 Q CB 0.243 28.991 28.738 0.017 0.000 1.139 77 Q HN 0.580 nan 8.270 nan 0.000 0.497 78 D N 0.737 121.097 120.400 -0.067 0.000 2.277 78 D HA -0.053 4.587 4.640 0.000 0.000 0.209 78 D C 0.991 177.195 176.300 -0.159 0.000 0.970 78 D CA 0.504 54.447 54.000 -0.095 0.000 0.874 78 D CB 0.284 41.041 40.800 -0.073 0.000 0.982 78 D HN 0.218 nan 8.370 nan 0.000 0.504 79 R N -0.522 119.880 120.500 -0.163 0.000 3.045 79 R HA 0.606 4.946 4.340 0.000 0.000 0.245 79 R C -0.773 175.402 176.300 -0.207 0.000 1.333 79 R CA -0.928 55.026 56.100 -0.242 0.000 1.036 79 R CB 1.033 31.195 30.300 -0.230 0.000 1.340 79 R HN -0.201 nan 8.270 nan 0.000 0.488 80 E N 0.354 120.408 120.200 -0.243 0.000 2.283 80 E HA 0.293 4.643 4.350 0.000 0.000 0.271 80 E C -0.891 175.759 176.600 0.083 0.000 1.031 80 E CA -0.744 55.599 56.400 -0.094 0.000 0.868 80 E CB 1.850 31.463 29.700 -0.144 0.000 1.094 80 E HN 0.363 nan 8.360 nan 0.000 0.401 81 S N 2.098 117.962 115.700 0.273 0.000 2.622 81 S HA 0.168 4.638 4.470 0.000 0.000 0.283 81 S C -0.592 174.220 174.600 0.353 0.000 1.197 81 S CA -0.631 57.752 58.200 0.306 0.000 1.146 81 S CB 0.186 63.604 63.200 0.363 0.000 1.007 81 S HN 0.349 nan 8.310 nan 0.000 0.478 82 L N 4.250 125.552 121.223 0.132 0.000 2.593 82 L HA 0.243 4.583 4.340 0.000 0.000 0.287 82 L C -0.980 175.805 176.870 -0.141 0.000 1.243 82 L CA 1.353 56.097 54.840 -0.161 0.000 0.890 82 L CB -0.247 41.440 42.059 -0.620 0.000 1.134 82 L HN 0.450 nan 8.230 nan 0.000 0.502 83 F N 3.142 122.893 119.950 -0.333 0.000 2.764 83 F HA 0.624 5.151 4.527 -0.000 0.000 0.347 83 F C -1.051 174.450 175.800 -0.498 0.000 1.151 83 F CA -0.472 57.393 58.000 -0.225 0.000 1.021 83 F CB 1.348 40.374 39.000 0.043 0.000 1.438 83 F HN 0.367 nan 8.300 nan 0.000 0.516 84 W N 1.880 123.354 121.300 0.291 0.000 2.968 84 W HA 0.656 5.316 4.660 0.000 0.000 0.337 84 W C -1.177 175.411 176.519 0.115 0.000 1.060 84 W CA -0.425 57.011 57.345 0.152 0.000 1.240 84 W CB 1.644 31.154 29.460 0.083 0.000 1.370 84 W HN 0.017 nan 8.180 nan 0.000 0.459 85 M N 3.222 122.993 119.600 0.285 0.000 2.300 85 M HA 0.419 4.899 4.480 0.000 0.000 0.348 85 M C -0.812 175.470 176.300 -0.030 0.000 1.151 85 M CA -0.416 54.928 55.300 0.073 0.000 1.046 85 M CB 1.394 34.003 32.600 0.014 0.000 1.647 85 M HN 0.370 nan 8.290 nan 0.000 0.451 86 N N 1.533 120.061 118.700 -0.287 0.000 2.500 86 N HA 0.383 5.123 4.740 0.000 0.000 0.291 86 N C -1.567 173.561 175.510 -0.637 0.000 1.092 86 N CA -0.481 52.332 53.050 -0.396 0.000 0.890 86 N CB 2.194 40.460 38.487 -0.369 0.000 1.466 86 N HN 0.243 nan 8.380 nan 0.000 0.507 87 V N 2.036 121.717 119.914 -0.388 0.000 2.364 87 V HA 0.370 4.490 4.120 0.000 0.000 0.272 87 V C 0.064 175.979 176.094 -0.299 0.000 1.036 87 V CA -0.399 61.688 62.300 -0.356 0.000 0.880 87 V CB 0.873 32.574 31.823 -0.203 0.000 0.991 87 V HN 0.542 nan 8.190 nan 0.000 0.460 88 K N 4.247 124.461 120.400 -0.310 0.000 2.535 88 K HA 0.667 4.987 4.320 0.000 0.000 0.253 88 K C -0.272 176.297 176.600 -0.051 0.000 0.953 88 K CA -0.580 55.633 56.287 -0.124 0.000 0.863 88 K CB 1.473 33.985 32.500 0.020 0.000 1.111 88 K HN 0.726 nan 8.250 nan 0.000 0.431 89 A N 6.855 129.634 122.820 -0.067 0.000 3.015 89 A HA 0.275 4.595 4.320 0.000 0.000 0.293 89 A C 0.214 177.875 177.584 0.128 0.000 1.572 89 A CA -0.615 51.413 52.037 -0.014 0.000 1.274 89 A CB -0.727 18.176 19.000 -0.161 0.000 1.156 89 A HN 0.848 nan 8.150 nan 0.000 0.562 90 I N 3.748 124.394 120.570 0.126 0.000 3.076 90 I HA -0.025 4.145 4.170 0.000 0.000 0.287 90 I C -1.662 174.564 176.117 0.182 0.000 1.204 90 I CA -0.528 60.855 61.300 0.137 0.000 1.370 90 I CB 0.077 38.137 38.000 0.100 0.000 1.444 90 I HN 0.421 nan 8.210 nan 0.000 0.549 91 P HA 0.049 nan 4.420 nan 0.000 0.271 91 P C -0.452 176.861 177.300 0.021 0.000 1.226 91 P CA -0.164 63.032 63.100 0.160 0.000 0.765 91 P CB 0.806 32.642 31.700 0.226 0.000 0.835 92 S N 4.710 120.378 115.700 -0.053 0.000 2.510 92 S HA 0.133 4.603 4.470 0.000 0.000 0.279 92 S C 0.778 175.348 174.600 -0.050 0.000 1.284 92 S CA -0.461 57.715 58.200 -0.040 0.000 1.059 92 S CB -0.007 63.164 63.200 -0.049 0.000 0.901 92 S HN 0.552 nan 8.310 nan 0.000 0.491 93 M N 3.807 123.394 119.600 -0.023 0.000 2.286 93 M HA -0.077 4.403 4.480 0.000 0.000 0.365 93 M C -0.126 176.155 176.300 -0.031 0.000 1.443 93 M CA 0.193 55.480 55.300 -0.020 0.000 0.951 93 M CB 0.129 32.723 32.600 -0.009 0.000 1.961 93 M HN 0.596 nan 8.290 nan 0.000 0.468 94 D N 4.762 125.142 120.400 -0.033 0.000 2.058 94 D HA 0.111 4.751 4.640 0.000 0.000 0.258 94 D C -0.485 175.801 176.300 -0.023 0.000 1.192 94 D CA 0.685 54.663 54.000 -0.035 0.000 0.967 94 D CB 0.331 41.112 40.800 -0.031 0.000 1.217 94 D HN 0.457 nan 8.370 nan 0.000 0.515 95 K N -1.004 119.384 120.400 -0.019 0.000 2.950 95 K HA 0.507 4.827 4.320 0.000 0.000 0.199 95 K C -0.496 176.098 176.600 -0.010 0.000 1.144 95 K CA -0.331 55.948 56.287 -0.014 0.000 0.983 95 K CB 1.388 33.880 32.500 -0.014 0.000 1.187 95 K HN 0.229 nan 8.250 nan 0.000 0.595 96 S N 0.025 115.720 115.700 -0.008 0.000 2.455 96 S HA -0.046 4.424 4.470 0.000 0.000 0.110 96 S C 0.426 175.024 174.600 -0.004 0.000 0.603 96 S CA -0.177 58.020 58.200 -0.006 0.000 1.510 96 S CB -0.186 63.011 63.200 -0.006 0.000 0.940 96 S HN 0.227 nan 8.310 nan 0.000 0.267 97 K N 2.694 123.092 120.400 -0.004 0.000 2.365 97 K HA 0.175 4.495 4.320 0.000 0.000 0.199 97 K C 1.951 178.550 176.600 -0.002 0.000 1.045 97 K CA 0.546 56.832 56.287 -0.002 0.000 0.962 97 K CB -0.555 31.944 32.500 -0.001 0.000 0.759 97 K HN 0.510 nan 8.250 nan 0.000 0.469 98 L N 2.313 123.534 121.223 -0.003 0.000 2.137 98 L HA -0.161 4.179 4.340 0.000 0.000 0.213 98 L C 1.212 178.081 176.870 -0.002 0.000 1.085 98 L CA 2.285 57.123 54.840 -0.003 0.000 0.760 98 L CB -1.186 40.870 42.059 -0.004 0.000 0.893 98 L HN 0.211 nan 8.230 nan 0.000 0.434 99 T N -2.552 112.001 114.554 -0.002 0.000 3.332 99 T HA 0.332 4.682 4.350 0.000 0.000 0.246 99 T C 0.240 174.940 174.700 -0.000 0.000 0.943 99 T CA -0.452 61.647 62.100 -0.001 0.000 0.922 99 T CB 0.029 68.896 68.868 -0.001 0.000 1.086 99 T HN 0.517 nan 8.240 nan 0.000 0.590 100 E N 0.307 120.507 120.200 0.000 0.000 2.454 100 E HA 0.297 4.647 4.350 0.000 0.000 0.279 100 E C -1.304 175.297 176.600 0.001 0.000 1.029 100 E CA -1.211 55.190 56.400 0.001 0.000 0.831 100 E CB 0.825 30.526 29.700 0.001 0.000 1.405 100 E HN 0.065 nan 8.360 nan 0.000 0.463 101 N N 1.593 120.294 118.700 0.002 0.000 2.895 101 N HA 0.072 4.812 4.740 0.000 0.000 0.277 101 N C -0.519 174.993 175.510 0.004 0.000 1.185 101 N CA 0.071 53.123 53.050 0.002 0.000 1.106 101 N CB 0.109 38.597 38.487 0.002 0.000 1.422 101 N HN 0.388 nan 8.380 nan 0.000 0.521 102 T N -1.587 112.970 114.554 0.004 0.000 2.770 102 T HA 0.492 4.842 4.350 0.000 0.000 0.281 102 T C -0.015 174.690 174.700 0.008 0.000 0.981 102 T CA -0.714 61.390 62.100 0.006 0.000 0.955 102 T CB 0.916 69.787 68.868 0.005 0.000 1.060 102 T HN 0.169 nan 8.240 nan 0.000 0.531 103 L N 0.530 121.759 121.223 0.010 0.000 2.628 103 L HA 0.385 4.725 4.340 0.000 0.000 0.258 103 L C -0.827 176.054 176.870 0.019 0.000 1.027 103 L CA -0.213 54.635 54.840 0.013 0.000 0.910 103 L CB 1.524 43.589 42.059 0.012 0.000 1.157 103 L HN 0.866 nan 8.230 nan 0.000 0.452 104 Q N 3.522 123.336 119.800 0.022 0.000 2.290 104 Q HA 0.673 5.013 4.340 0.000 0.000 0.259 104 Q C -1.098 174.927 176.000 0.041 0.000 0.941 104 Q CA -0.556 55.267 55.803 0.033 0.000 0.912 104 Q CB 1.340 30.096 28.738 0.031 0.000 1.244 104 Q HN 0.704 nan 8.270 nan 0.000 0.441 105 L N 1.408 122.661 121.223 0.050 0.000 2.431 105 L HA 0.756 5.096 4.340 0.000 0.000 0.260 105 L C -0.116 176.795 176.870 0.069 0.000 1.098 105 L CA -0.881 53.987 54.840 0.048 0.000 0.800 105 L CB 1.272 43.352 42.059 0.035 0.000 1.210 105 L HN 0.683 nan 8.230 nan 0.000 0.465 106 A N 1.938 124.789 122.820 0.053 0.000 3.266 106 A HA 0.492 4.812 4.320 0.000 0.000 0.310 106 A C -0.634 176.959 177.584 0.015 0.000 1.066 106 A CA -0.496 51.574 52.037 0.054 0.000 0.839 106 A CB -0.177 18.867 19.000 0.073 0.000 1.192 106 A HN 0.434 nan 8.150 nan 0.000 0.496 107 I N 1.860 122.423 120.570 -0.011 0.000 2.828 107 I HA -0.039 4.131 4.170 0.000 0.000 0.292 107 I C 0.404 176.490 176.117 -0.052 0.000 1.206 107 I CA 1.183 62.464 61.300 -0.031 0.000 1.420 107 I CB -0.206 37.767 38.000 -0.044 0.000 1.368 107 I HN 0.443 nan 8.210 nan 0.000 0.556 108 I N 5.223 125.768 120.570 -0.042 0.000 2.822 108 I HA 0.537 4.707 4.170 0.000 0.000 0.312 108 I C 0.105 176.178 176.117 -0.073 0.000 1.011 108 I CA -0.605 60.656 61.300 -0.065 0.000 1.105 108 I CB 1.783 39.761 38.000 -0.036 0.000 1.291 108 I HN 0.621 nan 8.210 nan 0.000 0.474 109 S N 3.208 118.850 115.700 -0.097 0.000 2.542 109 S HA 0.658 5.128 4.470 0.000 0.000 0.293 109 S C -0.691 173.869 174.600 -0.066 0.000 1.089 109 S CA -0.962 57.193 58.200 -0.074 0.000 0.961 109 S CB 2.384 65.542 63.200 -0.070 0.000 1.062 109 S HN 0.660 nan 8.310 nan 0.000 0.483 110 R N 1.781 122.268 120.500 -0.022 0.000 2.435 110 R HA 0.582 4.922 4.340 0.000 0.000 0.308 110 R C -0.773 175.631 176.300 0.173 0.000 0.975 110 R CA -0.646 55.479 56.100 0.042 0.000 0.867 110 R CB 0.639 30.889 30.300 -0.084 0.000 1.171 110 R HN 0.917 nan 8.270 nan 0.000 0.470 111 I N -0.249 120.461 120.570 0.233 0.000 2.982 111 I HA 0.563 4.733 4.170 0.000 0.000 0.312 111 I C -0.601 175.645 176.117 0.215 0.000 1.041 111 I CA -1.277 60.140 61.300 0.194 0.000 1.053 111 I CB 1.871 39.907 38.000 0.059 0.000 1.248 111 I HN 0.191 nan 8.210 nan 0.000 0.471 112 K N 2.961 123.351 120.400 -0.016 0.000 2.227 112 K HA 0.431 4.751 4.320 0.000 0.000 0.280 112 K C -1.049 175.424 176.600 -0.210 0.000 1.041 112 K CA -0.503 55.614 56.287 -0.283 0.000 0.905 112 K CB 2.002 34.235 32.500 -0.444 0.000 1.068 112 K HN 0.534 nan 8.250 nan 0.000 0.470 113 L N 4.996 126.163 121.223 -0.094 0.000 2.445 113 L HA 0.253 4.593 4.340 0.000 0.000 0.252 113 L C -1.378 175.670 176.870 0.296 0.000 1.105 113 L CA -0.573 54.309 54.840 0.070 0.000 0.943 113 L CB 0.087 42.206 42.059 0.099 0.000 1.277 113 L HN 0.316 nan 8.230 nan 0.000 0.465 114 Y N 3.087 123.432 120.300 0.074 0.000 2.637 114 Y HA 0.066 4.616 4.550 0.000 0.000 0.350 114 Y C -0.070 175.974 175.900 0.239 0.000 1.069 114 Y CA -0.531 57.658 58.100 0.150 0.000 1.397 114 Y CB -0.245 38.297 38.460 0.137 0.000 1.163 114 Y HN 0.501 nan 8.280 nan 0.000 0.527 115 Y N 5.259 125.734 120.300 0.291 0.000 2.620 115 Y HA 0.242 4.792 4.550 0.000 0.000 0.352 115 Y C 0.328 176.346 175.900 0.196 0.000 1.140 115 Y CA -0.654 57.592 58.100 0.242 0.000 1.529 115 Y CB -0.038 38.451 38.460 0.048 0.000 1.321 115 Y HN 0.514 nan 8.280 nan 0.000 0.501 116 R N 7.788 128.225 120.500 -0.105 0.000 2.229 116 R HA 0.399 4.739 4.340 0.000 0.000 0.328 116 R C -2.765 173.309 176.300 -0.377 0.000 1.009 116 R CA -2.040 53.941 56.100 -0.199 0.000 0.864 116 R CB 0.706 31.013 30.300 0.012 0.000 1.085 116 R HN 0.413 nan 8.270 nan 0.000 0.453 117 P HA -0.008 nan 4.420 nan 0.000 0.268 117 P C -1.127 176.068 177.300 -0.174 0.000 1.204 117 P CA 0.159 63.071 63.100 -0.314 0.000 0.768 117 P CB 1.075 32.636 31.700 -0.230 0.000 0.842 118 A N 3.446 126.193 122.820 -0.123 0.000 3.078 118 A HA 0.378 4.698 4.320 0.000 0.000 0.279 118 A C 0.553 178.110 177.584 -0.045 0.000 1.594 118 A CA 0.278 52.275 52.037 -0.066 0.000 1.301 118 A CB -0.953 18.017 19.000 -0.051 0.000 1.162 118 A HN 0.421 nan 8.150 nan 0.000 0.585 119 K N 0.775 121.146 120.400 -0.047 0.000 3.460 119 K HA 0.189 4.509 4.320 0.000 0.000 0.151 119 K C -1.523 175.055 176.600 -0.038 0.000 1.214 119 K CA 0.140 56.408 56.287 -0.033 0.000 0.746 119 K CB -0.732 31.749 32.500 -0.032 0.000 0.933 119 K HN 0.462 nan 8.250 nan 0.000 0.424 120 L N 0.907 122.115 121.223 -0.026 0.000 2.307 120 L HA 0.672 5.013 4.340 0.000 0.000 0.284 120 L C 1.283 178.173 176.870 0.033 0.000 1.023 120 L CA -0.600 54.229 54.840 -0.017 0.000 0.810 120 L CB 1.721 43.757 42.059 -0.038 0.000 1.231 120 L HN 0.261 nan 8.230 nan 0.000 0.423 121 A N 3.657 126.495 122.820 0.030 0.000 1.824 121 A HA -0.036 4.284 4.320 0.000 0.000 0.215 121 A C 0.843 178.468 177.584 0.068 0.000 1.244 121 A CA 0.597 52.657 52.037 0.038 0.000 0.604 121 A CB -0.413 18.601 19.000 0.024 0.000 0.900 121 A HN 0.551 nan 8.150 nan 0.000 0.455 122 L N 3.171 124.448 121.223 0.091 0.000 2.678 122 L HA 0.172 4.512 4.340 0.000 0.000 0.276 122 L C -1.944 175.014 176.870 0.147 0.000 1.142 122 L CA -1.699 53.203 54.840 0.104 0.000 0.961 122 L CB -0.172 41.957 42.059 0.116 0.000 1.291 122 L HN 0.243 nan 8.230 nan 0.000 0.476 123 P HA 0.083 nan 4.420 nan 0.000 0.271 123 P C -2.279 174.878 177.300 -0.238 0.000 1.233 123 P CA -1.193 61.904 63.100 -0.005 0.000 0.789 123 P CB -0.084 31.608 31.700 -0.014 0.000 0.951 124 P HA -0.130 nan 4.420 nan 0.000 0.236 124 P C 0.271 177.368 177.300 -0.339 0.000 1.172 124 P CA 1.070 63.782 63.100 -0.646 0.000 0.759 124 P CB -0.020 31.409 31.700 -0.452 0.000 0.843 125 D N 0.032 120.311 120.400 -0.203 0.000 2.162 125 D HA -0.055 4.585 4.640 0.000 0.000 0.205 125 D C 1.380 177.628 176.300 -0.086 0.000 0.964 125 D CA 1.177 55.108 54.000 -0.115 0.000 0.847 125 D CB -0.295 40.467 40.800 -0.064 0.000 0.988 125 D HN 0.240 nan 8.370 nan 0.000 0.480 126 Q N -0.501 119.249 119.800 -0.083 0.000 2.186 126 Q HA 0.480 4.820 4.340 0.000 0.000 0.241 126 Q C 0.733 176.709 176.000 -0.040 0.000 0.849 126 Q CA -0.231 55.549 55.803 -0.040 0.000 1.053 126 Q CB 1.322 30.052 28.738 -0.014 0.000 1.146 126 Q HN 0.154 nan 8.270 nan 0.000 0.475 127 A N 0.423 123.180 122.820 -0.104 0.000 1.942 127 A HA 0.364 4.684 4.320 0.000 0.000 0.209 127 A C 1.512 179.079 177.584 -0.029 0.000 1.214 127 A CA 0.599 52.585 52.037 -0.085 0.000 0.686 127 A CB 0.119 18.941 19.000 -0.297 0.000 0.871 127 A HN 0.289 nan 8.150 nan 0.000 0.460 128 A N 0.892 123.691 122.820 -0.035 0.000 3.117 128 A HA 0.457 4.777 4.320 0.000 0.000 0.255 128 A C 0.446 178.108 177.584 0.130 0.000 1.583 128 A CA 0.464 52.526 52.037 0.041 0.000 1.234 128 A CB -0.955 18.066 19.000 0.035 0.000 1.076 128 A HN 0.634 nan 8.150 nan 0.000 0.653 129 E N -1.368 118.910 120.200 0.129 0.000 2.594 129 E HA 0.087 4.437 4.350 0.000 0.000 0.173 129 E C 0.108 176.814 176.600 0.176 0.000 0.905 129 E CA -0.183 56.333 56.400 0.193 0.000 1.344 129 E CB -0.220 29.542 29.700 0.103 0.000 1.156 129 E HN 0.436 nan 8.360 nan 0.000 0.578 130 K N 0.862 121.333 120.400 0.117 0.000 2.374 130 K HA 0.234 4.554 4.320 0.000 0.000 0.202 130 K C 0.305 176.945 176.600 0.066 0.000 1.040 130 K CA -0.499 55.840 56.287 0.088 0.000 1.085 130 K CB 0.738 33.266 32.500 0.047 0.000 0.873 130 K HN -0.035 nan 8.250 nan 0.000 0.539 131 L N 3.406 124.641 121.223 0.019 0.000 2.810 131 L HA -0.122 4.218 4.340 0.000 0.000 0.279 131 L C -0.242 176.633 176.870 0.008 0.000 1.144 131 L CA 0.976 55.728 54.840 -0.147 0.000 0.998 131 L CB -0.212 41.534 42.059 -0.522 0.000 1.342 131 L HN 0.055 nan 8.230 nan 0.000 0.473 132 R N 4.641 125.101 120.500 -0.066 0.000 2.457 132 R HA 0.473 4.813 4.340 0.000 0.000 0.284 132 R C -1.026 175.230 176.300 -0.073 0.000 1.024 132 R CA -0.630 55.515 56.100 0.075 0.000 1.025 132 R CB 0.935 31.257 30.300 0.037 0.000 1.063 132 R HN 0.358 nan 8.270 nan 0.000 0.493 133 F N 0.879 120.830 119.950 0.001 0.000 2.458 133 F HA 0.397 4.924 4.527 0.000 0.000 0.336 133 F C 1.048 176.851 175.800 0.005 0.000 1.114 133 F CA -0.802 57.199 58.000 0.003 0.000 0.987 133 F CB 1.497 40.509 39.000 0.021 0.000 1.130 133 F HN 0.295 nan 8.300 nan 0.000 0.458 134 R N 2.668 123.240 120.500 0.120 0.000 2.776 134 R HA 0.198 4.538 4.340 0.000 0.000 0.391 134 R C -0.286 176.059 176.300 0.076 0.000 1.116 134 R CA -0.747 55.400 56.100 0.077 0.000 1.056 134 R CB 0.128 30.443 30.300 0.025 0.000 1.369 134 R HN 0.804 nan 8.270 nan 0.000 0.590 135 R N 0.193 120.768 120.500 0.126 0.000 2.538 135 R HA 0.016 4.356 4.340 0.000 0.000 0.273 135 R C -0.754 175.584 176.300 0.063 0.000 0.967 135 R CA 0.588 56.750 56.100 0.104 0.000 1.101 135 R CB 0.325 30.702 30.300 0.128 0.000 0.908 135 R HN -0.041 nan 8.270 nan 0.000 0.411 136 S N 2.142 117.871 115.700 0.047 0.000 2.618 136 S HA 0.617 5.087 4.470 0.000 0.000 0.284 136 S C 1.292 175.911 174.600 0.031 0.000 1.102 136 S CA -0.476 57.744 58.200 0.033 0.000 0.984 136 S CB 0.755 63.969 63.200 0.024 0.000 1.280 136 S HN 0.780 nan 8.310 nan 0.000 0.525 137 A N 2.161 124.996 122.820 0.024 0.000 1.844 137 A HA -0.153 4.167 4.320 0.000 0.000 0.214 137 A C 1.059 178.658 177.584 0.024 0.000 1.217 137 A CA 2.303 54.352 52.037 0.021 0.000 0.644 137 A CB -1.356 17.654 19.000 0.017 0.000 0.850 137 A HN 0.873 nan 8.150 nan 0.000 0.456 138 N N -1.176 117.537 118.700 0.022 0.000 2.453 138 N HA 0.356 5.096 4.740 0.000 0.000 0.270 138 N C -0.652 174.874 175.510 0.027 0.000 1.195 138 N CA 0.261 53.325 53.050 0.024 0.000 0.902 138 N CB 0.741 39.240 38.487 0.019 0.000 1.186 138 N HN 0.176 nan 8.380 nan 0.000 0.510 139 S N -0.432 115.286 115.700 0.031 0.000 2.627 139 S HA 0.514 4.984 4.470 0.000 0.000 0.283 139 S C -0.954 173.674 174.600 0.046 0.000 1.127 139 S CA -0.846 57.373 58.200 0.032 0.000 0.863 139 S CB 1.632 64.845 63.200 0.022 0.000 1.121 139 S HN 0.226 nan 8.310 nan 0.000 0.479 140 L N 2.208 123.458 121.223 0.045 0.000 2.529 140 L HA 0.295 4.635 4.340 0.000 0.000 0.246 140 L C -0.520 176.356 176.870 0.010 0.000 1.394 140 L CA -0.202 54.677 54.840 0.066 0.000 0.906 140 L CB 0.877 42.996 42.059 0.101 0.000 1.170 140 L HN 0.668 nan 8.230 nan 0.000 0.501 141 T N 3.261 117.816 114.554 0.001 0.000 2.891 141 T HA 0.183 4.533 4.350 0.000 0.000 0.258 141 T C 0.412 175.045 174.700 -0.112 0.000 0.942 141 T CA 0.177 62.253 62.100 -0.040 0.000 1.200 141 T CB -0.655 68.201 68.868 -0.019 0.000 0.922 141 T HN 0.246 nan 8.240 nan 0.000 0.585 142 L N 3.988 125.095 121.223 -0.193 0.000 2.326 142 L HA 0.611 4.951 4.340 0.000 0.000 0.278 142 L C 0.236 176.946 176.870 -0.267 0.000 1.092 142 L CA -0.658 53.951 54.840 -0.384 0.000 0.810 142 L CB 0.849 42.638 42.059 -0.450 0.000 1.153 142 L HN 0.508 nan 8.230 nan 0.000 0.439 143 I N 2.850 123.250 120.570 -0.283 0.000 2.582 143 I HA 0.395 4.565 4.170 0.000 0.000 0.292 143 I C -1.182 174.833 176.117 -0.170 0.000 1.066 143 I CA -0.410 60.783 61.300 -0.177 0.000 1.053 143 I CB 2.128 40.059 38.000 -0.114 0.000 1.241 143 I HN 0.682 nan 8.210 nan 0.000 0.421 144 N N 8.587 127.205 118.700 -0.137 0.000 2.399 144 N HA 0.544 5.284 4.740 0.000 0.000 0.280 144 N C -2.479 172.976 175.510 -0.092 0.000 1.008 144 N CA -2.020 50.962 53.050 -0.113 0.000 0.894 144 N CB 2.567 40.984 38.487 -0.116 0.000 1.273 144 N HN 0.247 nan 8.380 nan 0.000 0.486 145 P HA 0.019 nan 4.420 nan 0.000 0.218 145 P C 0.117 177.390 177.300 -0.046 0.000 1.151 145 P CA 0.593 63.662 63.100 -0.052 0.000 0.850 145 P CB -0.368 31.316 31.700 -0.028 0.000 0.801 146 T N -0.223 114.331 114.554 0.000 0.000 2.906 146 T HA 0.016 4.366 4.350 0.000 0.000 0.329 146 T C -1.508 173.177 174.700 -0.025 0.000 1.091 146 T CA -0.646 61.497 62.100 0.072 0.000 1.127 146 T CB -0.376 68.619 68.868 0.211 0.000 1.035 146 T HN 0.098 nan 8.240 nan 0.000 0.547 147 P HA 0.147 nan 4.420 nan 0.000 0.258 147 P C -0.917 176.014 177.300 -0.614 0.000 1.403 147 P CA 0.033 62.882 63.100 -0.418 0.000 0.826 147 P CB -0.420 30.994 31.700 -0.476 0.000 1.414 148 Y N -1.446 118.751 120.300 -0.172 0.000 2.562 148 Y HA 0.404 4.954 4.550 0.000 0.000 0.343 148 Y C 0.380 176.168 175.900 -0.186 0.000 1.025 148 Y CA -1.528 56.495 58.100 -0.128 0.000 1.082 148 Y CB 0.586 39.055 38.460 0.015 0.000 1.264 148 Y HN -0.230 nan 8.280 nan 0.000 0.478 149 Y N 2.404 122.696 120.300 -0.013 0.000 2.627 149 Y HA 0.257 4.807 4.550 0.000 0.000 0.347 149 Y C -0.019 175.970 175.900 0.148 0.000 1.099 149 Y CA -0.363 57.730 58.100 -0.012 0.000 1.408 149 Y CB -0.051 38.310 38.460 -0.164 0.000 1.247 149 Y HN 0.355 nan 8.280 nan 0.000 0.506 150 L N 4.138 125.471 121.223 0.184 0.000 2.574 150 L HA 0.029 4.369 4.340 0.000 0.000 0.281 150 L C 0.505 177.451 176.870 0.126 0.000 1.212 150 L CA 0.003 54.918 54.840 0.125 0.000 1.082 150 L CB -0.889 41.185 42.059 0.025 0.000 1.362 150 L HN 0.546 nan 8.230 nan 0.000 0.451 151 T N 2.086 116.743 114.554 0.173 0.000 2.734 151 T HA 0.040 4.390 4.350 0.000 0.000 0.269 151 T C 0.594 175.353 174.700 0.099 0.000 0.964 151 T CA -0.247 61.940 62.100 0.144 0.000 1.226 151 T CB 0.004 68.953 68.868 0.136 0.000 0.910 151 T HN 0.193 nan 8.240 nan 0.000 0.534 152 V N 5.168 125.125 119.914 0.072 0.000 2.397 152 V HA 0.172 4.292 4.120 0.000 0.000 0.262 152 V C 0.986 177.135 176.094 0.091 0.000 1.047 152 V CA -0.173 62.163 62.300 0.059 0.000 1.003 152 V CB 0.452 32.273 31.823 -0.003 0.000 1.037 152 V HN 0.870 nan 8.190 nan 0.000 0.480 153 T N 3.943 118.567 114.554 0.117 0.000 2.859 153 T HA 0.384 4.734 4.350 0.000 0.000 0.281 153 T C 0.263 175.033 174.700 0.116 0.000 1.005 153 T CA -0.295 61.867 62.100 0.104 0.000 1.025 153 T CB 0.492 69.414 68.868 0.090 0.000 0.977 153 T HN 0.933 nan 8.240 nan 0.000 0.458 154 E N 1.217 121.472 120.200 0.092 0.000 2.271 154 E HA -0.181 4.169 4.350 0.000 0.000 0.223 154 E C -0.448 176.220 176.600 0.114 0.000 1.223 154 E CA -0.093 56.360 56.400 0.087 0.000 0.704 154 E CB -1.418 28.328 29.700 0.076 0.000 1.194 154 E HN 0.414 nan 8.360 nan 0.000 0.375 155 L N 1.821 123.116 121.223 0.120 0.000 2.583 155 L HA 0.033 4.373 4.340 0.000 0.000 0.280 155 L C 0.099 177.048 176.870 0.131 0.000 1.261 155 L CA 0.590 55.520 54.840 0.150 0.000 1.164 155 L CB -0.345 41.788 42.059 0.122 0.000 1.402 155 L HN 0.145 nan 8.230 nan 0.000 0.443 156 N N 3.079 121.857 118.700 0.130 0.000 2.530 156 N HA 0.646 5.386 4.740 0.000 0.000 0.283 156 N C -0.122 175.441 175.510 0.089 0.000 1.238 156 N CA 0.085 53.189 53.050 0.090 0.000 0.971 156 N CB 1.674 40.198 38.487 0.061 0.000 1.195 156 N HN 0.401 nan 8.380 nan 0.000 0.583 157 A N -1.011 121.840 122.820 0.052 0.000 2.585 157 A HA 0.506 4.826 4.320 0.000 0.000 0.281 157 A C 0.886 178.474 177.584 0.006 0.000 0.945 157 A CA 0.267 52.320 52.037 0.026 0.000 1.031 157 A CB -0.574 18.445 19.000 0.032 0.000 1.221 157 A HN 0.811 nan 8.150 nan 0.000 0.496 158 G N -0.344 108.461 108.800 0.008 0.000 2.189 158 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 158 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 158 G C 0.886 175.788 174.900 0.004 0.000 0.975 158 G CA 1.957 47.057 45.100 -0.001 0.000 0.644 158 G HN 1.775 nan 8.290 nan 0.000 0.537 159 T N -3.622 110.940 114.554 0.012 0.000 3.550 159 T HA 0.406 4.756 4.350 0.000 0.000 0.186 159 T C 0.511 175.223 174.700 0.020 0.000 0.864 159 T CA 0.531 62.639 62.100 0.013 0.000 0.981 159 T CB 0.663 69.538 68.868 0.010 0.000 1.099 159 T HN 0.425 nan 8.240 nan 0.000 0.308 160 R N 2.134 122.648 120.500 0.025 0.000 2.242 160 R HA 0.626 4.966 4.340 0.000 0.000 0.334 160 R C -0.551 175.773 176.300 0.040 0.000 1.071 160 R CA -0.364 55.754 56.100 0.030 0.000 0.922 160 R CB 0.472 30.790 30.300 0.030 0.000 1.023 160 R HN 0.444 nan 8.270 nan 0.000 0.458 161 V N 6.763 126.700 119.914 0.038 0.000 2.649 161 V HA 0.336 4.456 4.120 0.000 0.000 0.292 161 V C -0.101 176.021 176.094 0.047 0.000 1.055 161 V CA -0.060 62.267 62.300 0.046 0.000 1.023 161 V CB 0.517 32.364 31.823 0.040 0.000 0.992 161 V HN 0.727 nan 8.190 nan 0.000 0.480 162 L N 3.335 124.592 121.223 0.058 0.000 2.422 162 L HA 0.679 5.019 4.340 0.000 0.000 0.263 162 L C -0.421 176.480 176.870 0.051 0.000 1.110 162 L CA -1.055 53.817 54.840 0.054 0.000 1.065 162 L CB 0.922 43.019 42.059 0.064 0.000 1.701 162 L HN 0.561 nan 8.230 nan 0.000 0.548 163 E N 0.787 121.015 120.200 0.046 0.000 2.301 163 E HA 0.154 4.504 4.350 0.000 0.000 0.275 163 E C -1.023 175.606 176.600 0.049 0.000 1.030 163 E CA -0.365 56.060 56.400 0.043 0.000 0.852 163 E CB 0.628 30.349 29.700 0.035 0.000 1.060 163 E HN 0.279 nan 8.360 nan 0.000 0.401 164 N N 2.960 121.692 118.700 0.052 0.000 2.401 164 N HA 0.314 5.054 4.740 0.000 0.000 0.255 164 N C -0.873 174.672 175.510 0.058 0.000 1.110 164 N CA -0.094 52.992 53.050 0.059 0.000 0.949 164 N CB 1.320 39.847 38.487 0.066 0.000 1.110 164 N HN 0.496 nan 8.380 nan 0.000 0.490 165 A N 1.710 124.559 122.820 0.049 0.000 2.281 165 A HA 0.523 4.843 4.320 0.000 0.000 0.329 165 A C -0.092 177.536 177.584 0.074 0.000 1.122 165 A CA -0.660 51.409 52.037 0.053 0.000 0.850 165 A CB 0.738 19.755 19.000 0.028 0.000 1.207 165 A HN 0.549 nan 8.150 nan 0.000 0.495 166 L N 2.238 123.523 121.223 0.105 0.000 2.475 166 L HA 0.359 4.699 4.340 0.000 0.000 0.253 166 L C -0.478 176.500 176.870 0.181 0.000 1.137 166 L CA -0.126 54.813 54.840 0.165 0.000 1.058 166 L CB -0.038 42.129 42.059 0.180 0.000 1.382 166 L HN 0.344 nan 8.230 nan 0.000 0.416 167 V N 6.285 126.253 119.914 0.090 0.000 2.441 167 V HA 0.074 4.194 4.120 0.000 0.000 0.279 167 V C -1.548 174.555 176.094 0.015 0.000 0.990 167 V CA -0.875 61.433 62.300 0.014 0.000 1.116 167 V CB -0.807 30.969 31.823 -0.078 0.000 0.977 167 V HN 0.602 nan 8.190 nan 0.000 0.470 168 P HA 0.197 nan 4.420 nan 0.000 0.272 168 P C -2.732 174.296 177.300 -0.452 0.000 1.240 168 P CA -1.920 60.974 63.100 -0.344 0.000 0.791 168 P CB -0.011 31.616 31.700 -0.121 0.000 0.978 169 P HA 0.040 nan 4.420 nan 0.000 0.262 169 P C 0.860 178.000 177.300 -0.266 0.000 1.199 169 P CA 0.900 63.728 63.100 -0.454 0.000 0.763 169 P CB -0.233 31.147 31.700 -0.533 0.000 0.790 170 M N 0.264 119.755 119.600 -0.181 0.000 2.820 170 M HA -0.281 4.199 4.480 0.000 0.000 0.153 170 M C 1.229 177.462 176.300 -0.112 0.000 0.690 170 M CA 2.042 57.268 55.300 -0.124 0.000 0.582 170 M CB -1.988 30.544 32.600 -0.113 0.000 2.135 170 M HN 0.570 nan 8.290 nan 0.000 0.263 171 G N 0.116 108.836 108.800 -0.134 0.000 2.608 171 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 171 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 171 G C -0.071 174.771 174.900 -0.097 0.000 1.572 171 G CA 0.676 45.715 45.100 -0.102 0.000 1.064 171 G HN 0.672 nan 8.290 nan 0.000 0.556 172 E N -4.049 116.104 120.200 -0.079 0.000 2.429 172 E HA 0.584 4.934 4.350 0.000 0.000 0.277 172 E C -1.615 174.951 176.600 -0.056 0.000 1.130 172 E CA -0.917 55.433 56.400 -0.083 0.000 0.875 172 E CB 0.851 30.498 29.700 -0.089 0.000 1.443 172 E HN 0.449 nan 8.360 nan 0.000 0.444 173 S N -0.896 114.764 115.700 -0.067 0.000 2.611 173 S HA 0.767 5.237 4.470 0.000 0.000 0.268 173 S C -1.327 173.238 174.600 -0.058 0.000 1.156 173 S CA -0.213 57.963 58.200 -0.040 0.000 0.817 173 S CB 1.686 64.881 63.200 -0.009 0.000 1.122 173 S HN 0.941 nan 8.310 nan 0.000 0.466 174 T N -1.990 112.545 114.554 -0.032 0.000 2.787 174 T HA 0.855 5.205 4.350 0.000 0.000 0.297 174 T C -1.525 173.173 174.700 -0.003 0.000 1.221 174 T CA -0.714 61.369 62.100 -0.028 0.000 1.006 174 T CB 1.135 69.991 68.868 -0.020 0.000 1.328 174 T HN 0.524 nan 8.240 nan 0.000 0.509 175 V N 0.919 120.839 119.914 0.009 0.000 2.841 175 V HA 0.619 4.739 4.120 0.000 0.000 0.310 175 V C -0.445 175.666 176.094 0.028 0.000 1.090 175 V CA -1.232 61.082 62.300 0.022 0.000 0.930 175 V CB 2.055 33.898 31.823 0.033 0.000 1.014 175 V HN 1.083 nan 8.190 nan 0.000 0.425 176 K N 3.439 123.854 120.400 0.026 0.000 2.319 176 K HA 0.062 4.382 4.320 0.000 0.000 0.277 176 K C -0.642 175.977 176.600 0.032 0.000 1.111 176 K CA 0.120 56.422 56.287 0.026 0.000 1.093 176 K CB -0.343 32.170 32.500 0.021 0.000 0.910 176 K HN 0.526 nan 8.250 nan 0.000 0.452 177 L N 8.318 129.563 121.223 0.036 0.000 2.363 177 L HA 0.342 4.682 4.340 0.000 0.000 0.286 177 L C -1.978 174.913 176.870 0.034 0.000 1.106 177 L CA -2.056 52.810 54.840 0.043 0.000 0.859 177 L CB 0.881 42.972 42.059 0.053 0.000 1.223 177 L HN 0.582 nan 8.230 nan 0.000 0.446 178 P HA -0.110 nan 4.420 nan 0.000 0.229 178 P C 0.600 177.913 177.300 0.023 0.000 1.147 178 P CA 1.023 64.138 63.100 0.025 0.000 0.766 178 P CB 0.090 31.804 31.700 0.024 0.000 0.775 179 S N -2.548 113.168 115.700 0.026 0.000 3.380 179 S HA -0.182 4.288 4.470 0.000 0.000 0.300 179 S C 0.544 175.156 174.600 0.020 0.000 1.255 179 S CA 1.334 59.548 58.200 0.023 0.000 0.963 179 S CB -1.787 61.425 63.200 0.019 0.000 1.106 179 S HN 0.391 nan 8.310 nan 0.000 0.629 180 D N -0.211 120.202 120.400 0.021 0.000 2.469 180 D HA 0.483 5.123 4.640 0.000 0.000 0.213 180 D C 1.307 177.618 176.300 0.019 0.000 1.135 180 D CA 0.565 54.576 54.000 0.018 0.000 0.834 180 D CB 0.011 40.822 40.800 0.017 0.000 1.009 180 D HN 0.510 nan 8.370 nan 0.000 0.507 181 A N 0.273 123.107 122.820 0.024 0.000 2.251 181 A HA 0.517 4.837 4.320 0.000 0.000 0.209 181 A C 1.770 179.363 177.584 0.015 0.000 1.187 181 A CA 0.913 52.965 52.037 0.025 0.000 0.823 181 A CB -0.293 18.730 19.000 0.039 0.000 0.846 181 A HN 0.229 nan 8.150 nan 0.000 0.486 182 G N -0.506 108.302 108.800 0.012 0.000 2.846 182 G HA2 -0.347 3.613 3.960 0.000 0.000 0.317 182 G HA3 -0.347 3.613 3.960 0.000 0.000 0.317 182 G C 0.790 175.691 174.900 0.002 0.000 1.210 182 G CA 0.981 46.084 45.100 0.005 0.000 0.972 182 G HN 1.173 nan 8.290 nan 0.000 0.567 183 S N -0.459 115.235 115.700 -0.010 0.000 2.551 183 S HA 0.098 4.568 4.470 0.000 0.000 0.236 183 S C 0.041 174.606 174.600 -0.057 0.000 0.915 183 S CA 0.453 58.638 58.200 -0.025 0.000 1.525 183 S CB 0.182 63.369 63.200 -0.021 0.000 1.256 183 S HN 0.983 nan 8.310 nan 0.000 0.641 184 N N 3.987 122.659 118.700 -0.048 0.000 2.394 184 N HA 0.012 4.752 4.740 0.000 0.000 0.288 184 N C -0.194 175.256 175.510 -0.101 0.000 1.272 184 N CA 0.195 53.206 53.050 -0.065 0.000 1.004 184 N CB -0.238 38.225 38.487 -0.040 0.000 1.393 184 N HN 0.192 nan 8.380 nan 0.000 0.488 185 I N 3.070 123.530 120.570 -0.183 0.000 2.576 185 I HA 0.037 4.207 4.170 0.000 0.000 0.288 185 I C 0.140 176.146 176.117 -0.184 0.000 1.126 185 I CA 0.504 61.609 61.300 -0.325 0.000 1.362 185 I CB -1.160 36.502 38.000 -0.563 0.000 1.419 185 I HN 0.404 nan 8.210 nan 0.000 0.533 186 T N 7.477 121.992 114.554 -0.065 0.000 2.971 186 T HA 0.649 4.999 4.350 0.000 0.000 0.304 186 T C -0.728 174.046 174.700 0.124 0.000 1.038 186 T CA -0.514 61.562 62.100 -0.040 0.000 1.007 186 T CB 1.974 70.818 68.868 -0.041 0.000 1.055 186 T HN 0.497 nan 8.240 nan 0.000 0.451 187 Y N 0.289 120.630 120.300 0.068 0.000 2.744 187 Y HA 0.862 5.412 4.550 0.000 0.000 0.330 187 Y C -1.321 174.624 175.900 0.076 0.000 1.263 187 Y CA -1.619 56.544 58.100 0.106 0.000 1.065 187 Y CB 1.373 39.953 38.460 0.199 0.000 1.306 187 Y HN 0.560 nan 8.280 nan 0.000 0.459 188 R N 0.185 120.914 120.500 0.382 0.000 2.680 188 R HA 0.677 5.017 4.340 0.000 0.000 0.269 188 R C -1.583 174.880 176.300 0.272 0.000 1.026 188 R CA -0.635 55.608 56.100 0.237 0.000 0.889 188 R CB 2.378 32.743 30.300 0.109 0.000 1.241 188 R HN 1.016 nan 8.270 nan 0.000 0.463 189 T N -0.832 113.844 114.554 0.202 0.000 2.903 189 T HA 0.643 4.993 4.350 0.000 0.000 0.299 189 T C -0.224 174.528 174.700 0.088 0.000 1.093 189 T CA -0.771 61.417 62.100 0.146 0.000 1.002 189 T CB 1.167 70.122 68.868 0.146 0.000 1.127 189 T HN 0.373 nan 8.240 nan 0.000 0.488 190 I N 3.023 123.636 120.570 0.072 0.000 2.488 190 I HA 0.442 4.612 4.170 0.000 0.000 0.299 190 I C 0.319 176.443 176.117 0.011 0.000 0.984 190 I CA -0.972 60.353 61.300 0.040 0.000 1.250 190 I CB 1.440 39.465 38.000 0.042 0.000 1.389 190 I HN 0.890 nan 8.210 nan 0.000 0.488 191 N N 1.716 120.393 118.700 -0.038 0.000 2.989 191 N HA 0.294 5.034 4.740 0.000 0.000 0.338 191 N C 0.058 175.468 175.510 -0.165 0.000 1.369 191 N CA -0.693 52.287 53.050 -0.118 0.000 0.794 191 N CB 0.268 38.631 38.487 -0.206 0.000 1.359 191 N HN 0.353 nan 8.380 nan 0.000 0.609 192 D N -0.856 119.374 120.400 -0.284 0.000 2.116 192 D HA -0.172 4.468 4.640 0.000 0.000 0.193 192 D C 1.528 177.789 176.300 -0.065 0.000 0.998 192 D CA 1.860 55.718 54.000 -0.237 0.000 0.836 192 D CB -0.511 40.098 40.800 -0.318 0.000 0.951 192 D HN 0.462 nan 8.370 nan 0.000 0.449 193 Y N -0.176 120.105 120.300 -0.031 0.000 2.133 193 Y HA 0.213 4.763 4.550 0.000 0.000 0.287 193 Y C 2.061 177.946 175.900 -0.026 0.000 1.134 193 Y CA 0.879 58.964 58.100 -0.026 0.000 1.133 193 Y CB -0.599 37.850 38.460 -0.018 0.000 0.987 193 Y HN 0.139 nan 8.280 nan 0.000 0.502 194 G N -1.017 107.853 108.800 0.116 0.000 2.321 194 G HA2 0.262 4.222 3.960 0.000 0.000 0.177 194 G HA3 0.262 4.222 3.960 0.000 0.000 0.177 194 G C -0.577 174.362 174.900 0.064 0.000 1.072 194 G CA -0.417 44.719 45.100 0.060 0.000 0.768 194 G HN 0.550 nan 8.290 nan 0.000 0.481 195 A N 0.522 123.379 122.820 0.062 0.000 2.342 195 A HA 0.860 5.180 4.320 0.000 0.000 0.323 195 A C 0.352 177.959 177.584 0.039 0.000 1.125 195 A CA -0.655 51.418 52.037 0.059 0.000 0.785 195 A CB 0.983 20.036 19.000 0.089 0.000 1.221 195 A HN 0.739 nan 8.150 nan 0.000 0.463 196 L N 2.239 123.486 121.223 0.041 0.000 2.453 196 L HA 0.263 4.603 4.340 0.000 0.000 0.272 196 L C 1.215 178.108 176.870 0.039 0.000 1.182 196 L CA -0.234 54.633 54.840 0.044 0.000 0.858 196 L CB 0.654 42.739 42.059 0.042 0.000 1.120 196 L HN 0.885 nan 8.230 nan 0.000 0.474 197 T N 0.782 115.365 114.554 0.049 0.000 2.904 197 T HA 0.395 4.745 4.350 0.000 0.000 0.290 197 T C -2.199 172.511 174.700 0.017 0.000 1.018 197 T CA -1.758 60.365 62.100 0.038 0.000 1.075 197 T CB 1.121 70.029 68.868 0.067 0.000 0.986 197 T HN 0.394 nan 8.240 nan 0.000 0.523 198 P HA 0.093 nan 4.420 nan 0.000 0.270 198 P C -0.419 176.825 177.300 -0.092 0.000 1.227 198 P CA -0.398 62.680 63.100 -0.036 0.000 0.788 198 P CB 0.530 32.210 31.700 -0.034 0.000 0.926 199 K N 2.001 122.337 120.400 -0.106 0.000 2.360 199 K HA 0.082 4.402 4.320 0.000 0.000 0.225 199 K C 1.037 177.486 176.600 -0.252 0.000 1.246 199 K CA 0.141 56.320 56.287 -0.181 0.000 1.198 199 K CB -0.755 31.676 32.500 -0.116 0.000 1.348 199 K HN 0.436 nan 8.250 nan 0.000 0.232 200 M N -0.060 119.324 119.600 -0.360 0.000 1.675 200 M HA 0.043 4.523 4.480 0.000 0.000 0.143 200 M C 0.757 176.819 176.300 -0.396 0.000 1.189 200 M CA 0.468 55.582 55.300 -0.310 0.000 0.675 200 M CB 0.052 32.514 32.600 -0.230 0.000 0.986 200 M HN 0.144 nan 8.290 nan 0.000 0.353 201 T N -0.615 113.810 114.554 -0.215 0.000 2.932 201 T HA 0.515 4.865 4.350 0.000 0.000 0.289 201 T C -0.079 174.718 174.700 0.160 0.000 1.039 201 T CA -0.800 61.235 62.100 -0.108 0.000 1.024 201 T CB 1.573 70.410 68.868 -0.051 0.000 1.090 201 T HN 0.742 nan 8.240 nan 0.000 0.496 202 G N 0.768 109.671 108.800 0.170 0.000 2.394 202 G HA2 0.411 4.371 3.960 0.000 0.000 0.298 202 G HA3 0.411 4.371 3.960 0.000 0.000 0.298 202 G C 0.223 175.294 174.900 0.285 0.000 1.087 202 G CA -0.468 44.875 45.100 0.405 0.000 1.035 202 G HN 0.685 nan 8.290 nan 0.000 0.420 203 V N 5.136 125.249 119.914 0.332 0.000 2.165 203 V HA -0.058 4.062 4.120 0.000 0.000 0.233 203 V C 1.211 177.425 176.094 0.200 0.000 1.424 203 V CA -0.257 62.162 62.300 0.199 0.000 1.454 203 V CB -1.318 30.597 31.823 0.152 0.000 1.497 203 V HN 0.785 nan 8.190 nan 0.000 0.494 204 M N 2.996 122.709 119.600 0.189 0.000 2.185 204 M HA -0.028 4.452 4.480 0.000 0.000 0.308 204 M C 1.070 177.438 176.300 0.113 0.000 0.967 204 M CA 0.729 56.132 55.300 0.171 0.000 1.027 204 M CB 0.193 32.852 32.600 0.098 0.000 1.463 204 M HN 0.799 nan 8.290 nan 0.000 0.431 205 E N 0.000 120.257 120.200 0.096 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.434 56.400 0.057 0.000 0.976 205 E CB 0.000 29.726 29.700 0.044 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440