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 1wog_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.851 174.900 -0.082 0.000 0.946 3 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 4 P HA 0.623 nan 4.420 nan 0.000 0.271 4 P C -0.424 176.781 177.300 -0.159 0.000 1.216 4 P CA 0.013 63.044 63.100 -0.115 0.000 0.776 4 P CB 1.454 33.085 31.700 -0.116 0.000 0.881 5 A N 2.223 124.950 122.820 -0.155 0.000 2.355 5 A HA 0.449 4.770 4.320 0.002 0.000 0.324 5 A C 0.043 177.520 177.584 -0.178 0.000 1.117 5 A CA -0.753 51.181 52.037 -0.171 0.000 0.785 5 A CB 0.659 19.588 19.000 -0.118 0.000 1.254 5 A HN 0.709 nan 8.150 nan 0.000 0.453 6 H N 1.144 120.135 119.070 -0.132 0.000 2.852 6 H HA 0.124 4.681 4.556 0.002 0.000 0.362 6 H C 0.244 175.432 175.328 -0.233 0.000 1.122 6 H CA 0.439 56.379 56.048 -0.180 0.000 1.419 6 H CB 0.518 30.179 29.762 -0.167 0.000 1.401 6 H HN 0.364 nan 8.280 nan 0.000 0.609 7 L N 3.156 124.249 121.223 -0.217 0.000 2.469 7 L HA 0.119 4.461 4.340 0.002 0.000 0.253 7 L C -0.942 175.709 176.870 -0.365 0.000 1.143 7 L CA -1.755 52.864 54.840 -0.368 0.000 0.804 7 L CB -0.093 41.529 42.059 -0.729 0.000 1.214 7 L HN 0.406 nan 8.230 nan 0.000 0.476 8 P HA -0.177 nan 4.420 nan 0.000 0.217 8 P C 1.068 178.313 177.300 -0.092 0.000 1.148 8 P CA 1.561 64.593 63.100 -0.115 0.000 0.828 8 P CB -0.019 31.676 31.700 -0.009 0.000 0.783 9 Y N -2.231 118.047 120.300 -0.037 0.000 2.529 9 Y HA 0.417 4.968 4.550 0.002 0.000 0.290 9 Y C 1.000 176.850 175.900 -0.083 0.000 1.177 9 Y CA -0.605 57.466 58.100 -0.049 0.000 1.305 9 Y CB -0.926 37.515 38.460 -0.033 0.000 1.047 9 Y HN -0.253 nan 8.280 nan 0.000 0.522 10 G N -0.332 108.287 108.800 -0.303 0.000 2.432 10 G HA2 0.561 4.522 3.960 0.002 0.000 0.331 10 G HA3 0.561 4.522 3.960 0.002 0.000 0.331 10 G C -0.150 174.355 174.900 -0.658 0.000 1.170 10 G CA -0.362 44.505 45.100 -0.389 0.000 0.943 10 G HN 0.818 nan 8.290 nan 0.000 0.483 11 G N -0.387 107.944 108.800 -0.783 0.000 2.746 11 G HA2 0.025 3.986 3.960 0.002 0.000 0.685 11 G HA3 0.025 3.986 3.960 0.002 0.000 0.685 11 G C -0.357 174.395 174.900 -0.246 0.000 1.350 11 G CA -0.630 44.107 45.100 -0.605 0.000 0.837 11 G HN 0.817 nan 8.290 nan 0.000 0.564 12 I N 2.105 122.589 120.570 -0.143 0.000 2.471 12 I HA 0.251 4.422 4.170 0.002 0.000 0.286 12 I C -1.288 174.792 176.117 -0.062 0.000 1.079 12 I CA -2.127 59.128 61.300 -0.074 0.000 1.398 12 I CB 0.588 38.564 38.000 -0.041 0.000 1.403 12 I HN 0.358 nan 8.210 nan 0.000 0.530 13 P HA 0.149 nan 4.420 nan 0.000 0.277 13 P C -0.432 176.877 177.300 0.015 0.000 1.354 13 P CA -0.118 62.971 63.100 -0.019 0.000 0.891 13 P CB 0.027 31.726 31.700 -0.002 0.000 1.058 14 T N 0.277 114.836 114.554 0.008 0.000 2.912 14 T HA 0.419 4.770 4.350 0.002 0.000 0.288 14 T C -0.198 174.546 174.700 0.075 0.000 1.030 14 T CA -0.938 61.192 62.100 0.050 0.000 1.020 14 T CB 0.944 69.824 68.868 0.020 0.000 1.056 14 T HN 0.061 nan 8.240 nan 0.000 0.480 15 F N 2.835 122.787 119.950 0.004 0.000 2.590 15 F HA 0.337 4.865 4.527 0.002 0.000 0.389 15 F C 1.422 177.211 175.800 -0.017 0.000 1.049 15 F CA 0.579 58.590 58.000 0.018 0.000 1.199 15 F CB -0.580 38.457 39.000 0.062 0.000 1.058 15 F HN 1.198 nan 8.300 nan 0.000 0.556 16 A N 4.486 126.912 122.820 -0.656 0.000 2.847 16 A HA -0.331 3.990 4.320 0.002 0.000 0.263 16 A C 1.564 178.943 177.584 -0.342 0.000 1.391 16 A CA 1.326 53.015 52.037 -0.580 0.000 0.866 16 A CB -2.209 16.347 19.000 -0.741 0.000 1.057 16 A HN 1.046 nan 8.150 nan 0.000 0.673 17 R N -3.945 116.430 120.500 -0.209 0.000 3.758 17 R HA -0.227 4.114 4.340 0.002 0.000 0.299 17 R C 0.496 176.738 176.300 -0.096 0.000 1.182 17 R CA 1.129 57.151 56.100 -0.131 0.000 0.809 17 R CB -2.189 28.026 30.300 -0.142 0.000 1.249 17 R HN 2.160 nan 8.270 nan 0.000 0.497 18 A N 1.222 124.004 122.820 -0.063 0.000 2.366 18 A HA 0.490 4.811 4.320 0.002 0.000 0.249 18 A C -1.854 175.720 177.584 -0.017 0.000 1.084 18 A CA -0.915 51.117 52.037 -0.008 0.000 0.794 18 A CB 0.129 19.189 19.000 0.101 0.000 1.034 18 A HN 0.163 nan 8.150 nan 0.000 0.491 19 P HA 0.189 nan 4.420 nan 0.000 0.271 19 P C -0.692 176.552 177.300 -0.093 0.000 1.218 19 P CA -0.232 62.838 63.100 -0.050 0.000 0.780 19 P CB 0.560 32.234 31.700 -0.043 0.000 0.901 20 L N 4.322 125.494 121.223 -0.086 0.000 2.349 20 L HA 0.381 4.722 4.340 0.002 0.000 0.275 20 L C -0.143 176.623 176.870 -0.173 0.000 1.115 20 L CA -0.183 54.590 54.840 -0.111 0.000 0.820 20 L CB 0.813 42.838 42.059 -0.058 0.000 1.135 20 L HN 0.333 nan 8.230 nan 0.000 0.445 21 V N 1.659 121.411 119.914 -0.270 0.000 3.181 21 V HA 0.645 4.766 4.120 0.002 0.000 0.308 21 V C -0.939 175.040 176.094 -0.191 0.000 1.214 21 V CA -0.996 61.095 62.300 -0.349 0.000 1.053 21 V CB 1.937 33.178 31.823 -0.969 0.000 1.069 21 V HN 0.706 nan 8.190 nan 0.000 0.441 22 Q N 1.051 120.838 119.800 -0.022 0.000 2.230 22 Q HA 0.452 4.793 4.340 0.002 0.000 0.253 22 Q C -2.088 174.104 176.000 0.320 0.000 0.919 22 Q CA -2.056 53.816 55.803 0.115 0.000 0.908 22 Q CB 1.936 30.749 28.738 0.126 0.000 1.245 22 Q HN 0.538 nan 8.270 nan 0.000 0.437 23 P HA -0.199 nan 4.420 nan 0.000 0.216 23 P C 0.403 177.897 177.300 0.322 0.000 1.154 23 P CA 1.634 64.942 63.100 0.348 0.000 0.865 23 P CB 0.283 32.103 31.700 0.200 0.000 0.789 24 D N -1.791 118.737 120.400 0.212 0.000 2.463 24 D HA 0.127 4.769 4.640 0.002 0.000 0.224 24 D C 0.820 177.190 176.300 0.116 0.000 1.174 24 D CA -0.266 53.798 54.000 0.108 0.000 0.829 24 D CB -0.475 40.361 40.800 0.061 0.000 0.993 24 D HN -0.019 nan 8.370 nan 0.000 0.497 25 G N 0.019 108.979 108.800 0.267 0.000 2.588 25 G HA2 0.197 4.158 3.960 0.002 0.000 0.281 25 G HA3 0.197 4.158 3.960 0.002 0.000 0.281 25 G C -0.581 174.418 174.900 0.166 0.000 1.236 25 G CA -0.620 44.646 45.100 0.277 0.000 0.969 25 G HN 0.110 nan 8.290 nan 0.000 0.504 26 D N 0.768 121.272 120.400 0.173 0.000 2.494 26 D HA 0.294 4.935 4.640 0.002 0.000 0.217 26 D C 0.003 176.410 176.300 0.179 0.000 1.153 26 D CA -0.525 53.519 54.000 0.072 0.000 0.954 26 D CB -0.064 40.773 40.800 0.062 0.000 1.034 26 D HN 0.410 nan 8.370 nan 0.000 0.518 27 W N 1.632 122.940 121.300 0.014 0.000 3.025 27 W HA 0.562 5.223 4.660 0.002 0.000 0.343 27 W C -1.647 174.880 176.519 0.014 0.000 1.246 27 W CA -0.940 56.415 57.345 0.016 0.000 1.178 27 W CB 0.688 30.161 29.460 0.022 0.000 1.463 27 W HN 0.047 nan 8.180 nan 0.000 0.578 28 Q N 0.993 120.969 119.800 0.293 0.000 2.353 28 Q HA 0.683 5.024 4.340 0.002 0.000 0.275 28 Q C -1.169 175.025 176.000 0.324 0.000 1.029 28 Q CA -0.547 55.331 55.803 0.124 0.000 0.848 28 Q CB 2.971 31.713 28.738 0.006 0.000 1.390 28 Q HN 0.704 nan 8.270 nan 0.000 0.401 29 A N 1.056 124.058 122.820 0.304 0.000 2.612 29 A HA 0.432 4.753 4.320 0.002 0.000 0.293 29 A C -0.617 177.044 177.584 0.127 0.000 1.075 29 A CA -0.586 51.586 52.037 0.225 0.000 0.680 29 A CB 1.219 20.380 19.000 0.268 0.000 1.279 29 A HN 0.732 nan 8.150 nan 0.000 0.411 30 D N -0.380 120.036 120.400 0.027 0.000 2.117 30 D HA 0.025 4.666 4.640 0.002 0.000 0.198 30 D C 0.463 176.760 176.300 -0.004 0.000 0.982 30 D CA 1.962 55.980 54.000 0.031 0.000 0.828 30 D CB 0.133 40.882 40.800 -0.086 0.000 0.967 30 D HN 0.273 nan 8.370 nan 0.000 0.464 31 V N 0.232 119.987 119.914 -0.266 0.000 2.588 31 V HA 0.681 4.802 4.120 0.002 0.000 0.304 31 V C -0.429 175.588 176.094 -0.129 0.000 1.042 31 V CA -0.948 61.166 62.300 -0.311 0.000 0.877 31 V CB 1.906 33.172 31.823 -0.927 0.000 0.996 31 V HN 0.125 nan 8.190 nan 0.000 0.425 32 A N 3.326 126.150 122.820 0.007 0.000 2.374 32 A HA 0.954 5.275 4.320 0.002 0.000 0.305 32 A C -0.303 177.280 177.584 -0.002 0.000 1.053 32 A CA -0.287 51.789 52.037 0.064 0.000 0.726 32 A CB 1.647 20.813 19.000 0.278 0.000 1.229 32 A HN 1.381 nan 8.150 nan 0.000 0.431 33 A N 1.378 124.201 122.820 0.005 0.000 2.312 33 A HA 0.800 5.122 4.320 0.002 0.000 0.328 33 A C -0.916 176.662 177.584 -0.011 0.000 1.158 33 A CA -0.422 51.566 52.037 -0.082 0.000 0.821 33 A CB 0.900 19.819 19.000 -0.135 0.000 1.170 33 A HN 1.773 nan 8.150 nan 0.000 0.490 34 L N 1.630 122.871 121.223 0.029 0.000 2.464 34 L HA 0.741 5.082 4.340 0.002 0.000 0.266 34 L C 0.114 177.090 176.870 0.177 0.000 0.965 34 L CA 0.114 55.053 54.840 0.164 0.000 0.833 34 L CB 1.965 44.236 42.059 0.352 0.000 1.296 34 L HN 0.843 nan 8.230 nan 0.000 0.405 35 G N 3.110 111.985 108.800 0.125 0.000 2.389 35 G HA2 0.603 4.564 3.960 0.002 0.000 0.328 35 G HA3 0.603 4.564 3.960 0.002 0.000 0.328 35 G C -1.396 173.572 174.900 0.114 0.000 1.133 35 G CA -0.510 44.657 45.100 0.111 0.000 0.891 35 G HN 0.533 nan 8.290 nan 0.000 0.485 36 V N 2.997 122.977 119.914 0.110 0.000 2.465 36 V HA 0.257 4.379 4.120 0.002 0.000 0.263 36 V C -2.101 174.070 176.094 0.127 0.000 0.981 36 V CA -1.169 61.191 62.300 0.100 0.000 0.838 36 V CB 1.826 33.688 31.823 0.065 0.000 1.068 36 V HN 0.714 nan 8.190 nan 0.000 0.458 37 P HA 0.122 nan 4.420 nan 0.000 0.231 37 P C -0.619 176.739 177.300 0.097 0.000 1.756 37 P CA 0.164 63.310 63.100 0.077 0.000 0.990 37 P CB -0.306 31.423 31.700 0.049 0.000 1.973 38 F N 3.144 123.076 119.950 -0.029 0.000 2.449 38 F HA 0.341 4.869 4.527 0.002 0.000 0.342 38 F C 0.007 175.791 175.800 -0.026 0.000 1.127 38 F CA -0.621 57.363 58.000 -0.027 0.000 0.975 38 F CB 1.695 40.698 39.000 0.004 0.000 1.146 38 F HN -0.074 nan 8.300 nan 0.000 0.444 39 D N 4.628 124.804 120.400 -0.373 0.000 2.602 39 D HA 0.021 4.662 4.640 0.002 0.000 0.265 39 D C 0.812 176.917 176.300 -0.326 0.000 1.454 39 D CA 0.079 53.943 54.000 -0.227 0.000 0.795 39 D CB -1.005 39.696 40.800 -0.165 0.000 1.140 39 D HN 0.546 nan 8.370 nan 0.000 0.486 40 I N -3.335 116.839 120.570 -0.660 0.000 3.564 40 I HA 0.439 4.610 4.170 0.002 0.000 0.294 40 I C 1.483 177.497 176.117 -0.171 0.000 1.289 40 I CA 0.162 61.216 61.300 -0.411 0.000 1.325 40 I CB 0.228 37.947 38.000 -0.469 0.000 1.039 40 I HN 0.036 nan 8.210 nan 0.000 0.474 41 A N 1.534 124.335 122.820 -0.032 0.000 2.220 41 A HA 0.380 4.701 4.320 0.002 0.000 0.211 41 A C 1.043 178.697 177.584 0.117 0.000 1.176 41 A CA -0.213 51.925 52.037 0.168 0.000 0.834 41 A CB -0.340 18.908 19.000 0.413 0.000 0.868 41 A HN 0.503 nan 8.150 nan 0.000 0.488 42 L N -3.297 117.971 121.223 0.074 0.000 2.464 42 L HA 0.700 5.041 4.340 0.002 0.000 0.264 42 L C 0.943 177.853 176.870 0.067 0.000 1.199 42 L CA 0.567 55.451 54.840 0.073 0.000 0.818 42 L CB 0.221 42.320 42.059 0.067 0.000 1.102 42 L HN -0.030 nan 8.230 nan 0.000 0.473 43 G N -0.294 108.553 108.800 0.078 0.000 3.337 43 G HA2 0.194 4.156 3.960 0.002 0.000 0.246 43 G HA3 0.194 4.156 3.960 0.002 0.000 0.246 43 G C 0.255 175.263 174.900 0.181 0.000 1.131 43 G CA 0.133 45.284 45.100 0.085 0.000 0.773 43 G HN 0.709 nan 8.290 nan 0.000 0.544 44 F N -0.341 119.602 119.950 -0.011 0.000 1.985 44 F HA 0.475 5.002 4.527 0.001 0.000 0.215 44 F C -0.089 175.712 175.800 0.002 0.000 1.274 44 F CA -1.029 56.969 58.000 -0.004 0.000 1.258 44 F CB 0.650 39.649 39.000 -0.001 0.000 1.952 44 F HN -0.261 nan 8.300 nan 0.000 0.131 45 R N 2.018 122.339 120.500 -0.297 0.000 2.207 45 R HA 0.344 4.685 4.340 0.002 0.000 0.334 45 R C -2.657 173.555 176.300 -0.146 0.000 1.013 45 R CA -1.717 54.156 56.100 -0.379 0.000 0.858 45 R CB 1.002 30.921 30.300 -0.634 0.000 1.094 45 R HN 0.062 nan 8.270 nan 0.000 0.457 46 P HA 0.210 nan 4.420 nan 0.000 0.274 46 P C 0.578 177.848 177.300 -0.051 0.000 1.256 46 P CA -0.066 62.987 63.100 -0.078 0.000 0.795 46 P CB 0.893 32.542 31.700 -0.084 0.000 1.038 47 G N -0.983 107.762 108.800 -0.091 0.000 3.033 47 G HA2 -0.075 3.886 3.960 0.002 0.000 0.208 47 G HA3 -0.075 3.886 3.960 0.002 0.000 0.208 47 G C 1.082 175.947 174.900 -0.057 0.000 1.006 47 G CA 0.392 45.492 45.100 0.000 0.000 0.808 47 G HN 0.604 nan 8.290 nan 0.000 0.499 48 A N 1.538 124.318 122.820 -0.067 0.000 2.178 48 A HA 0.066 4.387 4.320 0.002 0.000 0.218 48 A C 2.210 179.742 177.584 -0.086 0.000 1.157 48 A CA 1.974 53.997 52.037 -0.023 0.000 0.689 48 A CB -0.562 18.447 19.000 0.016 0.000 0.787 48 A HN 0.691 nan 8.150 nan 0.000 0.465 49 R N -1.485 118.839 120.500 -0.294 0.000 2.237 49 R HA -0.046 4.295 4.340 0.002 0.000 0.219 49 R C 0.632 176.777 176.300 -0.259 0.000 1.080 49 R CA 1.302 57.204 56.100 -0.330 0.000 0.995 49 R CB -0.561 29.425 30.300 -0.522 0.000 0.875 49 R HN 0.452 nan 8.270 nan 0.000 0.462 50 F N 1.063 121.030 119.950 0.029 0.000 2.776 50 F HA 0.390 4.918 4.527 0.002 0.000 0.300 50 F C 2.437 178.262 175.800 0.042 0.000 1.116 50 F CA -0.238 57.780 58.000 0.030 0.000 1.375 50 F CB -0.143 38.869 39.000 0.019 0.000 1.109 50 F HN 0.061 nan 8.300 nan 0.000 0.585 51 A N 1.174 124.100 122.820 0.177 0.000 1.877 51 A HA -0.103 4.218 4.320 0.002 0.000 0.216 51 A C -0.094 177.568 177.584 0.130 0.000 1.186 51 A CA 1.534 53.655 52.037 0.140 0.000 0.620 51 A CB -1.852 17.211 19.000 0.104 0.000 0.822 51 A HN 0.195 nan 8.150 nan 0.000 0.443 52 P HA -0.186 nan 4.420 nan 0.000 0.216 52 P C 1.761 179.139 177.300 0.129 0.000 1.153 52 P CA 1.648 64.813 63.100 0.109 0.000 0.858 52 P CB -0.093 31.665 31.700 0.097 0.000 0.789 53 R N -0.386 120.196 120.500 0.136 0.000 2.075 53 R HA -0.053 4.288 4.340 0.002 0.000 0.232 53 R C 2.138 178.509 176.300 0.117 0.000 1.126 53 R CA 1.542 57.717 56.100 0.125 0.000 0.963 53 R CB -0.850 29.526 30.300 0.128 0.000 0.858 53 R HN 0.050 nan 8.270 nan 0.000 0.435 54 A N 0.832 123.727 122.820 0.124 0.000 1.933 54 A HA -0.121 4.200 4.320 0.002 0.000 0.218 54 A C 2.137 179.790 177.584 0.115 0.000 1.175 54 A CA 1.152 53.251 52.037 0.102 0.000 0.628 54 A CB -0.493 18.569 19.000 0.103 0.000 0.814 54 A HN 0.342 nan 8.150 nan 0.000 0.444 55 L N -1.165 120.147 121.223 0.150 0.000 2.093 55 L HA -0.162 4.179 4.340 0.002 0.000 0.208 55 L C 2.863 179.897 176.870 0.273 0.000 1.085 55 L CA 1.245 56.211 54.840 0.210 0.000 0.755 55 L CB -0.401 41.791 42.059 0.223 0.000 0.904 55 L HN 0.346 nan 8.230 nan 0.000 0.435 56 R N -0.013 120.642 120.500 0.258 0.000 2.073 56 R HA -0.167 4.174 4.340 0.002 0.000 0.234 56 R C 2.200 178.554 176.300 0.089 0.000 1.134 56 R CA 1.563 57.806 56.100 0.238 0.000 0.952 56 R CB -0.291 30.122 30.300 0.187 0.000 0.850 56 R HN 0.442 nan 8.270 nan 0.000 0.433 57 E N 0.443 120.686 120.200 0.072 0.000 2.051 57 E HA -0.182 4.169 4.350 0.002 0.000 0.192 57 E C 2.020 178.628 176.600 0.014 0.000 0.991 57 E CA 1.268 57.685 56.400 0.029 0.000 0.799 57 E CB -0.137 29.583 29.700 0.033 0.000 0.748 57 E HN 0.357 nan 8.360 nan 0.000 0.449 58 A N 1.414 124.256 122.820 0.036 0.000 1.969 58 A HA -0.172 4.149 4.320 0.002 0.000 0.218 58 A C 2.274 179.847 177.584 -0.019 0.000 1.169 58 A CA 1.635 53.684 52.037 0.020 0.000 0.635 58 A CB -0.586 18.442 19.000 0.046 0.000 0.810 58 A HN 0.316 nan 8.150 nan 0.000 0.445 59 S N 0.027 115.694 115.700 -0.054 0.000 2.507 59 S HA -0.016 4.455 4.470 0.002 0.000 0.235 59 S C 1.567 176.043 174.600 -0.206 0.000 0.988 59 S CA 1.066 59.135 58.200 -0.217 0.000 0.944 59 S CB -0.687 62.151 63.200 -0.603 0.000 0.762 59 S HN 0.488 nan 8.310 nan 0.000 0.526 60 L N 0.185 121.329 121.223 -0.131 0.000 2.551 60 L HA 0.135 4.476 4.340 0.002 0.000 0.228 60 L C 2.701 179.517 176.870 -0.090 0.000 1.153 60 L CA 0.512 55.280 54.840 -0.121 0.000 0.851 60 L CB -0.395 41.608 42.059 -0.093 0.000 0.959 60 L HN 0.273 nan 8.230 nan 0.000 0.451 61 R N -0.652 119.811 120.500 -0.062 0.000 2.300 61 R HA 0.138 4.479 4.340 0.002 0.000 0.199 61 R C 0.429 176.731 176.300 0.005 0.000 0.920 61 R CA 0.224 56.306 56.100 -0.029 0.000 1.046 61 R CB 0.477 30.767 30.300 -0.018 0.000 0.984 61 R HN 0.120 nan 8.270 nan 0.000 0.493 62 S N 0.793 116.492 115.700 -0.002 0.000 2.327 62 S HA 0.215 4.686 4.470 0.002 0.000 0.203 62 S C -0.299 174.350 174.600 0.081 0.000 1.326 62 S CA -0.427 57.867 58.200 0.157 0.000 1.248 62 S CB 1.295 64.550 63.200 0.091 0.000 1.199 62 S HN -0.158 nan 8.310 nan 0.000 0.422 63 V N 4.946 124.776 119.914 -0.140 0.000 2.488 63 V HA 0.305 4.426 4.120 0.002 0.000 0.277 63 V C -1.660 173.987 176.094 -0.745 0.000 1.046 63 V CA -1.658 60.415 62.300 -0.378 0.000 0.986 63 V CB 0.522 32.165 31.823 -0.300 0.000 0.989 63 V HN 0.381 nan 8.190 nan 0.000 0.475 64 P HA 0.373 nan 4.420 nan 0.000 0.276 64 P C -2.537 174.370 177.300 -0.654 0.000 1.252 64 P CA -1.328 61.098 63.100 -1.124 0.000 0.802 64 P CB 0.396 31.658 31.700 -0.730 0.000 1.035 65 P HA 0.362 nan 4.420 nan 0.000 0.279 65 P C -1.133 175.768 177.300 -0.665 0.000 1.282 65 P CA -0.217 62.598 63.100 -0.474 0.000 0.788 65 P CB 0.528 32.124 31.700 -0.174 0.000 1.139 66 F N -1.321 118.612 119.950 -0.028 0.000 2.477 66 F HA 0.299 4.827 4.527 0.002 0.000 0.335 66 F C 0.480 176.276 175.800 -0.007 0.000 1.130 66 F CA -0.482 57.504 58.000 -0.022 0.000 0.948 66 F CB 1.717 40.710 39.000 -0.012 0.000 1.154 66 F HN -0.026 nan 8.300 nan 0.000 0.439 67 T N 2.721 117.359 114.554 0.140 0.000 2.753 67 T HA 0.468 4.820 4.350 0.002 0.000 0.297 67 T C 0.617 175.370 174.700 0.089 0.000 0.981 67 T CA -0.681 61.471 62.100 0.087 0.000 0.956 67 T CB 0.901 69.792 68.868 0.038 0.000 0.936 67 T HN 0.821 nan 8.240 nan 0.000 0.463 68 G N 1.502 110.351 108.800 0.082 0.000 2.653 68 G HA2 0.331 4.293 3.960 0.002 0.000 0.265 68 G HA3 0.331 4.293 3.960 0.002 0.000 0.265 68 G C 1.144 176.067 174.900 0.038 0.000 1.237 68 G CA -0.612 44.522 45.100 0.058 0.000 0.946 68 G HN 0.637 nan 8.290 nan 0.000 0.522 69 L N 0.014 121.253 121.223 0.027 0.000 2.079 69 L HA -0.102 4.240 4.340 0.002 0.000 0.210 69 L C 2.324 179.206 176.870 0.019 0.000 1.081 69 L CA 2.763 57.615 54.840 0.019 0.000 0.752 69 L CB -0.707 41.360 42.059 0.013 0.000 0.896 69 L HN 0.685 nan 8.230 nan 0.000 0.433 70 D N -1.400 119.014 120.400 0.023 0.000 2.371 70 D HA 0.081 4.722 4.640 0.002 0.000 0.221 70 D C 1.711 178.024 176.300 0.022 0.000 0.986 70 D CA 0.853 54.866 54.000 0.022 0.000 0.899 70 D CB -0.444 40.371 40.800 0.025 0.000 0.902 70 D HN 0.463 nan 8.370 nan 0.000 0.530 71 G N -0.324 108.491 108.800 0.025 0.000 2.195 71 G HA2 -0.302 3.659 3.960 0.002 0.000 0.246 71 G HA3 -0.302 3.659 3.960 0.002 0.000 0.246 71 G C 0.154 175.070 174.900 0.027 0.000 0.984 71 G CA 0.120 45.234 45.100 0.023 0.000 0.633 71 G HN 0.473 nan 8.290 nan 0.000 0.525 72 K N 1.093 121.513 120.400 0.034 0.000 2.218 72 K HA 0.526 4.847 4.320 0.002 0.000 0.276 72 K C -0.150 176.482 176.600 0.053 0.000 1.022 72 K CA 0.065 56.375 56.287 0.039 0.000 0.946 72 K CB 0.990 33.514 32.500 0.039 0.000 1.000 72 K HN 0.105 nan 8.250 nan 0.000 0.468 73 T N 2.897 117.483 114.554 0.052 0.000 2.824 73 T HA 0.364 4.716 4.350 0.002 0.000 0.280 73 T C -0.163 174.589 174.700 0.087 0.000 0.995 73 T CA -0.742 61.398 62.100 0.066 0.000 1.009 73 T CB 0.991 69.882 68.868 0.038 0.000 0.955 73 T HN 0.382 nan 8.240 nan 0.000 0.452 74 R N 1.574 122.155 120.500 0.134 0.000 2.803 74 R HA 0.596 4.937 4.340 0.002 0.000 0.276 74 R C 0.046 176.452 176.300 0.177 0.000 0.978 74 R CA -0.925 55.273 56.100 0.164 0.000 0.939 74 R CB 1.315 31.734 30.300 0.197 0.000 1.179 74 R HN 0.634 nan 8.270 nan 0.000 0.472 75 L N 0.255 121.573 121.223 0.159 0.000 4.291 75 L HA -0.253 4.088 4.340 0.002 0.000 0.413 75 L C -0.124 176.772 176.870 0.042 0.000 1.162 75 L CA 0.277 55.182 54.840 0.108 0.000 0.961 75 L CB -1.226 40.944 42.059 0.186 0.000 2.095 75 L HN 0.624 nan 8.230 nan 0.000 0.838 76 Q N 1.011 120.835 119.800 0.041 0.000 2.289 76 Q HA 0.412 4.753 4.340 0.002 0.000 0.273 76 Q C 1.342 177.352 176.000 0.017 0.000 1.029 76 Q CA 1.508 57.319 55.803 0.013 0.000 0.896 76 Q CB 0.984 29.733 28.738 0.019 0.000 1.182 76 Q HN 0.369 nan 8.270 nan 0.000 0.385 77 G N 2.521 111.325 108.800 0.006 0.000 2.205 77 G HA2 -0.251 3.710 3.960 0.002 0.000 0.261 77 G HA3 -0.251 3.710 3.960 0.002 0.000 0.261 77 G C -0.142 174.765 174.900 0.012 0.000 0.980 77 G CA 0.126 45.234 45.100 0.014 0.000 0.632 77 G HN 0.664 nan 8.290 nan 0.000 0.533 78 V N 3.008 122.917 119.914 -0.007 0.000 2.439 78 V HA 0.464 4.585 4.120 0.002 0.000 0.271 78 V C 1.234 177.347 176.094 0.032 0.000 1.040 78 V CA 0.481 62.723 62.300 -0.097 0.000 1.002 78 V CB 0.675 32.316 31.823 -0.303 0.000 1.000 78 V HN 0.694 nan 8.190 nan 0.000 0.477 79 T N 3.035 117.580 114.554 -0.014 0.000 2.889 79 T HA 0.670 5.021 4.350 0.002 0.000 0.291 79 T C -0.724 173.991 174.700 0.025 0.000 0.995 79 T CA -0.354 61.798 62.100 0.087 0.000 1.092 79 T CB 0.775 69.683 68.868 0.067 0.000 0.954 79 T HN 0.189 nan 8.240 nan 0.000 0.506 80 F N 0.553 120.488 119.950 -0.024 0.000 2.579 80 F HA 0.791 5.320 4.527 0.002 0.000 0.324 80 F C 0.323 176.109 175.800 -0.023 0.000 1.058 80 F CA -0.955 57.044 58.000 -0.002 0.000 0.944 80 F CB 2.215 41.211 39.000 -0.006 0.000 1.245 80 F HN 1.030 nan 8.300 nan 0.000 0.477 81 A N 0.986 123.880 122.820 0.123 0.000 2.594 81 A HA 0.579 4.900 4.320 0.002 0.000 0.295 81 A C -2.087 175.447 177.584 -0.084 0.000 1.071 81 A CA -0.589 51.386 52.037 -0.103 0.000 0.685 81 A CB 1.714 20.458 19.000 -0.427 0.000 1.285 81 A HN 0.589 nan 8.150 nan 0.000 0.405 82 D N 1.745 122.065 120.400 -0.134 0.000 2.453 82 D HA 0.532 5.173 4.640 0.002 0.000 0.238 82 D C 0.616 176.822 176.300 -0.156 0.000 1.088 82 D CA 0.243 54.211 54.000 -0.054 0.000 0.854 82 D CB 1.705 42.526 40.800 0.035 0.000 1.076 82 D HN 0.588 nan 8.370 nan 0.000 0.533 83 A N 2.870 125.608 122.820 -0.137 0.000 2.259 83 A HA 0.505 4.826 4.320 0.002 0.000 0.208 83 A C 1.302 178.884 177.584 -0.003 0.000 1.201 83 A CA 0.743 52.720 52.037 -0.100 0.000 0.824 83 A CB -0.719 18.306 19.000 0.042 0.000 0.838 83 A HN 0.919 nan 8.150 nan 0.000 0.485 84 G N -0.439 108.364 108.800 0.005 0.000 2.553 84 G HA2 -0.155 3.806 3.960 0.002 0.000 0.242 84 G HA3 -0.155 3.806 3.960 0.002 0.000 0.242 84 G C -0.879 174.057 174.900 0.061 0.000 1.277 84 G CA 0.050 45.170 45.100 0.033 0.000 0.910 84 G HN 0.402 nan 8.290 nan 0.000 0.576 85 D N -0.649 119.789 120.400 0.063 0.000 2.350 85 D HA 0.564 5.205 4.640 0.002 0.000 0.238 85 D C 0.514 176.855 176.300 0.069 0.000 0.989 85 D CA -0.387 53.657 54.000 0.074 0.000 0.921 85 D CB 1.771 42.613 40.800 0.071 0.000 1.297 85 D HN 0.446 nan 8.370 nan 0.000 0.490 86 V N 1.505 121.461 119.914 0.069 0.000 2.740 86 V HA 0.065 4.186 4.120 0.002 0.000 0.303 86 V C 0.743 176.865 176.094 0.046 0.000 1.054 86 V CA -0.161 62.170 62.300 0.051 0.000 1.106 86 V CB 0.413 32.254 31.823 0.029 0.000 0.957 86 V HN 0.361 nan 8.190 nan 0.000 0.486 87 I N 6.101 126.692 120.570 0.036 0.000 2.347 87 I HA 0.215 4.386 4.170 0.002 0.000 0.294 87 I C -0.043 176.092 176.117 0.029 0.000 1.090 87 I CA 0.171 61.491 61.300 0.033 0.000 1.314 87 I CB 0.130 38.145 38.000 0.027 0.000 1.423 87 I HN 0.397 nan 8.210 nan 0.000 0.503 88 L N 8.592 129.842 121.223 0.045 0.000 2.357 88 L HA 0.532 4.874 4.340 0.002 0.000 0.273 88 L C -1.697 175.198 176.870 0.043 0.000 1.080 88 L CA -1.556 53.319 54.840 0.058 0.000 0.803 88 L CB 0.662 42.792 42.059 0.119 0.000 1.174 88 L HN 0.432 nan 8.230 nan 0.000 0.443 89 P HA 0.302 nan 4.420 nan 0.000 0.297 89 P C -0.968 176.345 177.300 0.022 0.000 1.307 89 P CA -0.574 62.537 63.100 0.018 0.000 0.773 89 P CB 1.106 32.807 31.700 0.002 0.000 1.265 90 S N -0.861 114.841 115.700 0.004 0.000 2.541 90 S HA 0.436 4.907 4.470 0.002 0.000 0.283 90 S C 0.619 175.213 174.600 -0.009 0.000 1.196 90 S CA -0.488 57.705 58.200 -0.011 0.000 1.062 90 S CB -0.192 62.999 63.200 -0.015 0.000 1.009 90 S HN 0.508 nan 8.310 nan 0.000 0.502 91 L N 0.985 122.194 121.223 -0.023 0.000 6.780 91 L HA -0.280 4.061 4.340 0.002 0.000 0.053 91 L C 0.058 176.935 176.870 0.012 0.000 1.778 91 L CA 0.599 55.433 54.840 -0.010 0.000 1.657 91 L CB -0.828 41.225 42.059 -0.010 0.000 2.738 91 L HN 0.649 nan 8.230 nan 0.000 1.065 92 E N -0.751 119.443 120.200 -0.010 0.000 2.183 92 E HA -0.212 4.139 4.350 0.002 0.000 0.196 92 E C -1.621 174.911 176.600 -0.113 0.000 1.364 92 E CA 0.880 57.250 56.400 -0.049 0.000 0.700 92 E CB -1.242 28.431 29.700 -0.045 0.000 1.106 92 E HN 0.533 nan 8.360 nan 0.000 0.347 93 P HA -0.260 nan 4.420 nan 0.000 0.216 93 P C 1.579 178.312 177.300 -0.944 0.000 1.153 93 P CA 1.473 64.333 63.100 -0.400 0.000 0.858 93 P CB 0.196 31.736 31.700 -0.267 0.000 0.789 94 Q N -0.655 118.730 119.800 -0.693 0.000 2.084 94 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 94 Q C 2.262 178.032 176.000 -0.383 0.000 0.978 94 Q CA 1.076 56.512 55.803 -0.612 0.000 0.844 94 Q CB -0.540 27.989 28.738 -0.348 0.000 0.898 94 Q HN 0.072 nan 8.270 nan 0.000 0.426 95 L N 0.498 121.563 121.223 -0.262 0.000 2.046 95 L HA -0.061 4.280 4.340 0.002 0.000 0.208 95 L C 2.167 178.935 176.870 -0.171 0.000 1.077 95 L CA 2.172 56.914 54.840 -0.165 0.000 0.747 95 L CB -0.904 41.092 42.059 -0.104 0.000 0.896 95 L HN 0.237 nan 8.230 nan 0.000 0.432 96 A N -1.110 121.579 122.820 -0.217 0.000 1.908 96 A HA -0.272 4.049 4.320 0.002 0.000 0.218 96 A C 2.146 179.605 177.584 -0.208 0.000 1.181 96 A CA 1.980 53.905 52.037 -0.186 0.000 0.627 96 A CB -1.172 17.727 19.000 -0.169 0.000 0.818 96 A HN 0.735 nan 8.150 nan 0.000 0.445 97 H N -0.495 118.365 119.070 -0.350 0.000 2.319 97 H HA -0.136 4.421 4.556 0.002 0.000 0.299 97 H C 1.645 176.781 175.328 -0.320 0.000 1.092 97 H CA 0.907 56.713 56.048 -0.403 0.000 1.302 97 H CB -0.025 29.453 29.762 -0.473 0.000 1.373 97 H HN 0.437 nan 8.280 nan 0.000 0.497 98 D N 0.483 120.808 120.400 -0.126 0.000 2.117 98 D HA -0.112 4.529 4.640 0.002 0.000 0.197 98 D C 2.183 178.419 176.300 -0.108 0.000 0.987 98 D CA 0.904 54.830 54.000 -0.123 0.000 0.829 98 D CB -0.176 40.562 40.800 -0.103 0.000 0.961 98 D HN 0.357 nan 8.370 nan 0.000 0.460 99 R N 0.110 120.552 120.500 -0.097 0.000 2.092 99 R HA 0.024 4.365 4.340 0.002 0.000 0.231 99 R C 2.558 178.811 176.300 -0.078 0.000 1.119 99 R CA 0.507 56.565 56.100 -0.071 0.000 0.970 99 R CB -0.192 30.077 30.300 -0.052 0.000 0.864 99 R HN 0.250 nan 8.270 nan 0.000 0.440 100 I N 0.161 120.661 120.570 -0.116 0.000 2.226 100 I HA -0.248 3.923 4.170 0.002 0.000 0.245 100 I C 2.074 178.093 176.117 -0.163 0.000 1.100 100 I CA 1.377 62.592 61.300 -0.142 0.000 1.374 100 I CB -0.402 37.475 38.000 -0.205 0.000 1.057 100 I HN 0.144 nan 8.210 nan 0.000 0.413 101 T N -0.212 114.232 114.554 -0.184 0.000 2.746 101 T HA -0.209 4.142 4.350 0.002 0.000 0.267 101 T C 1.785 176.418 174.700 -0.112 0.000 1.039 101 T CA 1.632 63.626 62.100 -0.177 0.000 1.142 101 T CB -0.199 68.549 68.868 -0.199 0.000 0.866 101 T HN 0.290 nan 8.240 nan 0.000 0.444 102 E N 1.725 121.873 120.200 -0.087 0.000 2.051 102 E HA -0.043 4.308 4.350 0.002 0.000 0.192 102 E C 2.224 178.811 176.600 -0.021 0.000 0.991 102 E CA 1.509 57.877 56.400 -0.052 0.000 0.799 102 E CB -0.629 29.045 29.700 -0.042 0.000 0.748 102 E HN 0.410 nan 8.360 nan 0.000 0.449 103 A N 0.776 123.592 122.820 -0.007 0.000 1.902 103 A HA -0.024 4.297 4.320 0.002 0.000 0.217 103 A C 2.451 180.088 177.584 0.089 0.000 1.181 103 A CA 2.113 54.179 52.037 0.048 0.000 0.623 103 A CB -1.035 17.999 19.000 0.056 0.000 0.818 103 A HN 0.403 nan 8.150 nan 0.000 0.443 104 A N -0.227 122.617 122.820 0.041 0.000 1.902 104 A HA -0.157 4.164 4.320 0.002 0.000 0.217 104 A C 2.255 179.884 177.584 0.075 0.000 1.181 104 A CA 1.437 53.538 52.037 0.108 0.000 0.623 104 A CB -0.468 18.454 19.000 -0.130 0.000 0.818 104 A HN 0.537 nan 8.150 nan 0.000 0.443 105 R N -0.530 119.955 120.500 -0.026 0.000 2.073 105 R HA -0.174 4.167 4.340 0.002 0.000 0.234 105 R C 2.476 178.749 176.300 -0.045 0.000 1.134 105 R CA 1.811 57.866 56.100 -0.074 0.000 0.952 105 R CB -0.429 29.824 30.300 -0.079 0.000 0.850 105 R HN 0.716 nan 8.270 nan 0.000 0.433 106 Q N 0.046 119.844 119.800 -0.004 0.000 2.050 106 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 106 Q C 2.257 178.263 176.000 0.010 0.000 0.980 106 Q CA 1.482 57.283 55.803 -0.004 0.000 0.840 106 Q CB -0.111 28.651 28.738 0.039 0.000 0.898 106 Q HN 0.146 nan 8.270 nan 0.000 0.424 107 V N 0.912 120.903 119.914 0.129 0.000 2.358 107 V HA -0.235 3.886 4.120 0.002 0.000 0.246 107 V C 2.327 178.479 176.094 0.097 0.000 1.047 107 V CA 1.548 63.985 62.300 0.228 0.000 1.035 107 V CB -0.526 31.502 31.823 0.342 0.000 0.658 107 V HN 0.306 nan 8.190 nan 0.000 0.452 108 R N 0.218 120.753 120.500 0.058 0.000 2.091 108 R HA -0.149 4.192 4.340 0.002 0.000 0.238 108 R C 2.277 178.524 176.300 -0.089 0.000 1.136 108 R CA 1.643 57.724 56.100 -0.031 0.000 0.959 108 R CB -0.881 29.313 30.300 -0.176 0.000 0.856 108 R HN 0.586 nan 8.270 nan 0.000 0.437 109 G N -0.145 108.583 108.800 -0.120 0.000 2.679 109 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 109 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 109 G C 1.225 175.990 174.900 -0.225 0.000 1.137 109 G CA 0.047 45.056 45.100 -0.152 0.000 0.787 109 G HN 0.306 nan 8.290 nan 0.000 0.534 110 R N -0.940 119.367 120.500 -0.322 0.000 2.508 110 R HA 0.291 4.633 4.340 0.002 0.000 0.300 110 R C 0.214 176.316 176.300 -0.331 0.000 0.970 110 R CA 0.085 55.848 56.100 -0.561 0.000 1.102 110 R CB 0.280 29.750 30.300 -1.385 0.000 1.246 110 R HN 0.443 nan 8.270 nan 0.000 0.539 111 C N -2.735 116.508 119.300 -0.096 0.000 3.285 111 C HA 0.523 4.984 4.460 0.002 0.000 0.320 111 C C 1.158 176.174 174.990 0.042 0.000 1.411 111 C CA -1.090 57.960 59.018 0.052 0.000 1.429 111 C CB 2.247 30.091 27.740 0.174 0.000 1.812 111 C HN 0.328 nan 8.230 nan 0.000 0.454 112 R N 0.369 120.919 120.500 0.083 0.000 2.075 112 R HA 0.382 4.723 4.340 0.002 0.000 0.220 112 R C -0.229 176.119 176.300 0.079 0.000 1.118 112 R CA 1.219 57.366 56.100 0.078 0.000 0.986 112 R CB 0.004 30.377 30.300 0.121 0.000 0.884 112 R HN 0.707 nan 8.270 nan 0.000 0.439 113 V N 3.984 123.970 119.914 0.120 0.000 2.376 113 V HA 0.414 4.535 4.120 0.002 0.000 0.287 113 V C -2.468 173.645 176.094 0.032 0.000 1.015 113 V CA -1.963 60.395 62.300 0.095 0.000 0.834 113 V CB 1.590 33.504 31.823 0.151 0.000 1.001 113 V HN 0.276 nan 8.190 nan 0.000 0.428 114 P HA 0.404 nan 4.420 nan 0.000 0.288 114 P C -0.987 176.030 177.300 -0.471 0.000 1.267 114 P CA -0.385 62.568 63.100 -0.245 0.000 0.815 114 P CB 2.320 33.860 31.700 -0.267 0.000 0.989 115 V N 4.468 124.081 119.914 -0.501 0.000 2.378 115 V HA 0.350 4.471 4.120 0.002 0.000 0.288 115 V C -0.220 175.588 176.094 -0.478 0.000 1.016 115 V CA -0.380 61.667 62.300 -0.422 0.000 0.840 115 V CB 0.548 32.226 31.823 -0.242 0.000 0.994 115 V HN 0.379 nan 8.190 nan 0.000 0.431 116 F N 5.301 125.256 119.950 0.008 0.000 2.415 116 F HA 0.585 5.113 4.527 0.002 0.000 0.348 116 F C 0.103 175.894 175.800 -0.014 0.000 1.119 116 F CA -0.752 57.265 58.000 0.027 0.000 1.069 116 F CB 1.333 40.405 39.000 0.119 0.000 1.124 116 F HN 0.206 nan 8.300 nan 0.000 0.472 117 L N 4.091 125.397 121.223 0.139 0.000 2.276 117 L HA 0.542 4.883 4.340 0.002 0.000 0.286 117 L C 0.627 177.562 176.870 0.109 0.000 1.024 117 L CA -0.565 54.315 54.840 0.066 0.000 0.826 117 L CB 0.842 42.893 42.059 -0.014 0.000 1.211 117 L HN 0.758 nan 8.230 nan 0.000 0.422 118 G N 1.415 110.280 108.800 0.109 0.000 2.557 118 G HA2 0.643 4.604 3.960 0.002 0.000 0.292 118 G HA3 0.643 4.604 3.960 0.002 0.000 0.292 118 G C 0.072 175.027 174.900 0.093 0.000 1.237 118 G CA -0.013 45.152 45.100 0.108 0.000 0.978 118 G HN 0.920 nan 8.290 nan 0.000 0.498 119 G N -0.565 108.289 108.800 0.090 0.000 2.719 119 G HA2 0.277 4.238 3.960 0.002 0.000 0.686 119 G HA3 0.277 4.238 3.960 0.002 0.000 0.686 119 G C -0.346 174.634 174.900 0.134 0.000 1.201 119 G CA 0.181 45.361 45.100 0.132 0.000 0.768 119 G HN 1.256 nan 8.290 nan 0.000 0.629 120 D N -0.731 119.779 120.400 0.183 0.000 2.398 120 D HA 0.303 4.944 4.640 0.002 0.000 0.247 120 D C 1.226 177.654 176.300 0.213 0.000 1.227 120 D CA -0.034 54.071 54.000 0.176 0.000 0.980 120 D CB 0.387 41.295 40.800 0.180 0.000 1.106 120 D HN 0.630 nan 8.370 nan 0.000 0.493 121 H N -1.420 117.724 119.070 0.123 0.000 2.518 121 H HA -0.110 4.447 4.556 0.002 0.000 0.289 121 H C 1.803 177.145 175.328 0.023 0.000 1.051 121 H CA 0.868 56.970 56.048 0.090 0.000 1.280 121 H CB 0.332 30.160 29.762 0.109 0.000 1.380 121 H HN 0.471 nan 8.280 nan 0.000 0.566 122 S N 0.089 115.914 115.700 0.208 0.000 2.442 122 S HA -0.143 4.328 4.470 0.002 0.000 0.236 122 S C 2.251 176.856 174.600 0.007 0.000 1.007 122 S CA 1.006 59.275 58.200 0.114 0.000 0.965 122 S CB -0.818 62.526 63.200 0.240 0.000 0.773 122 S HN 0.387 nan 8.310 nan 0.000 0.504 123 V N -0.249 119.680 119.914 0.025 0.000 2.913 123 V HA -0.012 4.109 4.120 0.002 0.000 0.260 123 V C 2.112 178.146 176.094 -0.100 0.000 1.098 123 V CA 1.782 64.026 62.300 -0.092 0.000 1.121 123 V CB -1.394 30.414 31.823 -0.025 0.000 0.714 123 V HN 0.469 nan 8.190 nan 0.000 0.487 124 S N -0.215 115.474 115.700 -0.018 0.000 2.423 124 S HA -0.108 4.363 4.470 0.002 0.000 0.231 124 S C 1.619 176.118 174.600 -0.168 0.000 1.014 124 S CA 1.704 59.875 58.200 -0.048 0.000 0.965 124 S CB -0.560 62.625 63.200 -0.026 0.000 0.785 124 S HN 0.873 nan 8.310 nan 0.000 0.495 125 Y N 3.983 124.087 120.300 -0.326 0.000 2.092 125 Y HA -0.031 4.521 4.550 0.002 0.000 0.282 125 Y C -1.018 174.709 175.900 -0.290 0.000 1.126 125 Y CA 0.893 58.803 58.100 -0.317 0.000 1.111 125 Y CB -1.582 36.682 38.460 -0.325 0.000 0.987 125 Y HN 0.164 nan 8.280 nan 0.000 0.489 126 P HA -0.149 nan 4.420 nan 0.000 0.220 126 P C 1.848 178.892 177.300 -0.427 0.000 1.148 126 P CA 1.169 63.829 63.100 -0.733 0.000 0.803 126 P CB 0.005 31.345 31.700 -0.601 0.000 0.782 127 L N -0.413 120.597 121.223 -0.356 0.000 2.027 127 L HA -0.075 4.267 4.340 0.002 0.000 0.206 127 L C 2.724 179.522 176.870 -0.120 0.000 1.074 127 L CA 1.585 56.224 54.840 -0.335 0.000 0.745 127 L CB -1.722 40.117 42.059 -0.368 0.000 0.898 127 L HN -0.115 nan 8.230 nan 0.000 0.433 128 L N -1.176 119.922 121.223 -0.209 0.000 2.191 128 L HA -0.193 4.148 4.340 0.002 0.000 0.212 128 L C 2.564 179.460 176.870 0.044 0.000 1.103 128 L CA 0.787 55.517 54.840 -0.183 0.000 0.769 128 L CB -0.396 41.496 42.059 -0.277 0.000 0.908 128 L HN 0.243 nan 8.230 nan 0.000 0.438 129 R N -0.042 120.410 120.500 -0.079 0.000 2.200 129 R HA -0.126 4.216 4.340 0.002 0.000 0.234 129 R C 2.066 178.359 176.300 -0.011 0.000 1.127 129 R CA 1.080 57.137 56.100 -0.071 0.000 0.989 129 R CB -0.358 29.808 30.300 -0.224 0.000 0.869 129 R HN 0.324 nan 8.270 nan 0.000 0.459 130 A N -0.042 122.797 122.820 0.032 0.000 2.235 130 A HA -0.003 4.318 4.320 0.002 0.000 0.208 130 A C 0.606 178.076 177.584 -0.191 0.000 1.172 130 A CA 0.525 52.515 52.037 -0.079 0.000 0.786 130 A CB -0.018 18.900 19.000 -0.136 0.000 0.804 130 A HN 0.171 nan 8.150 nan 0.000 0.479 131 F N -1.157 118.778 119.950 -0.024 0.000 2.855 131 F HA 0.423 4.951 4.527 0.002 0.000 0.317 131 F C 1.787 177.587 175.800 0.000 0.000 1.169 131 F CA -0.239 57.767 58.000 0.009 0.000 1.299 131 F CB -0.132 38.878 39.000 0.016 0.000 0.962 131 F HN 0.188 nan 8.300 nan 0.000 0.506 132 A N 0.178 123.061 122.820 0.105 0.000 2.019 132 A HA -0.194 4.127 4.320 0.002 0.000 0.219 132 A C 1.795 179.415 177.584 0.061 0.000 1.164 132 A CA 1.956 54.036 52.037 0.072 0.000 0.644 132 A CB -0.537 18.484 19.000 0.034 0.000 0.805 132 A HN 0.416 nan 8.150 nan 0.000 0.449 133 D N -0.858 119.570 120.400 0.047 0.000 2.325 133 D HA 0.140 4.781 4.640 0.002 0.000 0.225 133 D C -0.126 176.210 176.300 0.058 0.000 1.096 133 D CA -0.091 53.930 54.000 0.036 0.000 0.844 133 D CB -0.460 40.344 40.800 0.006 0.000 0.925 133 D HN 0.086 nan 8.370 nan 0.000 0.513 134 V N 3.081 123.056 119.914 0.102 0.000 2.368 134 V HA 0.266 4.387 4.120 0.002 0.000 0.266 134 V C -1.969 174.182 176.094 0.096 0.000 1.045 134 V CA -1.604 60.767 62.300 0.119 0.000 0.899 134 V CB 1.041 32.985 31.823 0.202 0.000 1.006 134 V HN 0.117 nan 8.190 nan 0.000 0.470 135 P HA 0.040 nan 4.420 nan 0.000 0.268 135 P C -0.144 177.208 177.300 0.087 0.000 1.204 135 P CA 0.194 63.334 63.100 0.066 0.000 0.768 135 P CB 0.451 32.179 31.700 0.048 0.000 0.842 136 D N -0.234 120.220 120.400 0.090 0.000 2.704 136 D HA -0.196 4.445 4.640 0.002 0.000 0.232 136 D C 0.355 176.777 176.300 0.203 0.000 1.183 136 D CA 0.692 54.769 54.000 0.128 0.000 0.647 136 D CB -0.853 40.037 40.800 0.150 0.000 1.013 136 D HN 0.325 nan 8.370 nan 0.000 0.415 137 L N 1.607 122.909 121.223 0.132 0.000 2.499 137 L HA 0.047 4.388 4.340 0.002 0.000 0.273 137 L C 0.294 177.232 176.870 0.113 0.000 1.195 137 L CA 0.654 55.573 54.840 0.132 0.000 0.882 137 L CB 0.450 42.556 42.059 0.078 0.000 1.133 137 L HN 0.136 nan 8.230 nan 0.000 0.483 138 H N 4.057 123.126 119.070 -0.003 0.000 2.524 138 H HA 0.517 5.074 4.556 0.002 0.000 0.353 138 H C -1.038 174.272 175.328 -0.029 0.000 1.136 138 H CA -0.975 55.072 56.048 -0.002 0.000 1.193 138 H CB 2.015 31.780 29.762 0.004 0.000 1.558 138 H HN 0.411 nan 8.280 nan 0.000 0.515 139 V N 3.835 123.759 119.914 0.017 0.000 2.495 139 V HA 0.171 4.292 4.120 0.002 0.000 0.298 139 V C -0.151 175.935 176.094 -0.014 0.000 1.031 139 V CA -0.722 61.586 62.300 0.014 0.000 0.871 139 V CB 2.043 33.829 31.823 -0.062 0.000 0.988 139 V HN 0.438 nan 8.190 nan 0.000 0.432 140 V N 5.324 125.284 119.914 0.078 0.000 2.334 140 V HA 0.422 4.543 4.120 0.002 0.000 0.281 140 V C -0.102 176.079 176.094 0.146 0.000 1.016 140 V CA -0.378 61.995 62.300 0.121 0.000 0.832 140 V CB 1.404 33.392 31.823 0.275 0.000 0.999 140 V HN 0.941 nan 8.190 nan 0.000 0.439 141 Q N 5.669 125.475 119.800 0.011 0.000 2.322 141 Q HA 0.607 4.948 4.340 0.002 0.000 0.265 141 Q C -1.670 174.344 176.000 0.023 0.000 0.985 141 Q CA -0.695 55.126 55.803 0.030 0.000 0.849 141 Q CB 1.771 30.412 28.738 -0.163 0.000 1.274 141 Q HN 0.697 nan 8.270 nan 0.000 0.449 142 L N 3.969 125.218 121.223 0.043 0.000 2.275 142 L HA 0.578 4.919 4.340 0.002 0.000 0.288 142 L C -0.471 176.410 176.870 0.019 0.000 1.046 142 L CA -0.349 54.461 54.840 -0.050 0.000 0.805 142 L CB 1.177 43.139 42.059 -0.161 0.000 1.193 142 L HN 0.723 nan 8.230 nan 0.000 0.426 143 D N 1.244 121.647 120.400 0.005 0.000 2.720 143 D HA 0.251 4.893 4.640 0.002 0.000 0.239 143 D C -0.147 176.160 176.300 0.012 0.000 1.218 143 D CA -0.303 53.752 54.000 0.092 0.000 0.748 143 D CB 2.070 43.019 40.800 0.248 0.000 1.387 143 D HN 0.432 nan 8.370 nan 0.000 0.438 144 A N 1.616 124.392 122.820 -0.073 0.000 2.132 144 A HA 0.141 4.462 4.320 0.002 0.000 0.213 144 A C 0.276 177.653 177.584 -0.345 0.000 1.154 144 A CA 1.009 52.889 52.037 -0.261 0.000 0.753 144 A CB -0.249 18.481 19.000 -0.451 0.000 0.826 144 A HN 0.546 nan 8.150 nan 0.000 0.469 145 H N -2.831 116.322 119.070 0.137 0.000 2.670 145 H HA 0.509 5.066 4.556 0.002 0.000 0.361 145 H C 0.509 175.963 175.328 0.208 0.000 1.169 145 H CA -0.799 55.323 56.048 0.124 0.000 1.198 145 H CB 1.392 31.189 29.762 0.058 0.000 1.700 145 H HN 0.024 nan 8.280 nan 0.000 0.542 146 L N 0.492 121.939 121.223 0.374 0.000 2.127 146 L HA 0.039 4.380 4.340 0.002 0.000 0.203 146 L C 0.003 177.060 176.870 0.311 0.000 1.080 146 L CA 1.186 56.208 54.840 0.304 0.000 0.768 146 L CB -0.311 41.947 42.059 0.332 0.000 0.924 146 L HN 0.746 nan 8.230 nan 0.000 0.444 147 D N -1.091 119.484 120.400 0.291 0.000 2.723 147 D HA -0.292 4.349 4.640 0.002 0.000 0.236 147 D C 0.015 176.529 176.300 0.357 0.000 1.138 147 D CA 0.880 55.029 54.000 0.249 0.000 0.676 147 D CB -1.653 39.262 40.800 0.192 0.000 1.069 147 D HN 0.344 nan 8.370 nan 0.000 0.430 148 F N 0.199 120.226 119.950 0.127 0.000 2.805 148 F HA 0.178 4.706 4.527 0.002 0.000 0.317 148 F C 0.500 176.319 175.800 0.031 0.000 1.146 148 F CA -0.066 57.994 58.000 0.100 0.000 1.265 148 F CB 0.742 39.806 39.000 0.106 0.000 0.992 148 F HN -0.285 nan 8.300 nan 0.000 0.511 149 T N 0.552 115.088 114.554 -0.030 0.000 2.897 149 T HA 0.031 4.382 4.350 0.002 0.000 0.294 149 T C 0.908 175.481 174.700 -0.211 0.000 1.004 149 T CA -0.055 61.989 62.100 -0.093 0.000 1.106 149 T CB 1.344 70.186 68.868 -0.044 0.000 0.949 149 T HN 0.212 nan 8.240 nan 0.000 0.520 150 D N 1.883 122.159 120.400 -0.207 0.000 2.113 150 D HA -0.014 4.627 4.640 0.002 0.000 0.206 150 D C 0.429 176.592 176.300 -0.228 0.000 0.979 150 D CA 1.137 54.991 54.000 -0.244 0.000 0.862 150 D CB 0.257 40.937 40.800 -0.200 0.000 1.013 150 D HN 0.512 nan 8.370 nan 0.000 0.455 151 T N -0.083 114.366 114.554 -0.175 0.000 2.876 151 T HA 0.558 4.909 4.350 0.002 0.000 0.289 151 T C -0.506 174.124 174.700 -0.116 0.000 1.014 151 T CA -0.749 61.251 62.100 -0.168 0.000 0.986 151 T CB 2.605 71.379 68.868 -0.157 0.000 1.021 151 T HN -0.003 nan 8.240 nan 0.000 0.458 152 R N 1.911 122.348 120.500 -0.106 0.000 2.548 152 R HA 0.319 4.660 4.340 0.002 0.000 0.280 152 R C -0.785 175.480 176.300 -0.058 0.000 1.061 152 R CA -0.502 55.556 56.100 -0.070 0.000 0.915 152 R CB 0.696 30.962 30.300 -0.058 0.000 1.210 152 R HN 0.863 nan 8.270 nan 0.000 0.442 153 N N 3.346 122.019 118.700 -0.045 0.000 2.714 153 N HA -0.217 4.524 4.740 0.002 0.000 0.252 153 N C -1.015 174.474 175.510 -0.036 0.000 1.014 153 N CA 1.355 54.386 53.050 -0.033 0.000 0.735 153 N CB -0.659 37.817 38.487 -0.018 0.000 0.924 153 N HN 0.838 nan 8.380 nan 0.000 0.540 154 D N -2.618 117.751 120.400 -0.052 0.000 3.012 154 D HA -0.203 4.438 4.640 0.002 0.000 0.222 154 D C -0.120 176.132 176.300 -0.080 0.000 1.167 154 D CA 1.893 55.857 54.000 -0.060 0.000 0.854 154 D CB -1.013 39.765 40.800 -0.037 0.000 1.107 154 D HN 0.567 nan 8.370 nan 0.000 0.421 155 T N -1.304 113.184 114.554 -0.110 0.000 2.896 155 T HA 0.340 4.691 4.350 0.002 0.000 0.297 155 T C 0.526 175.039 174.700 -0.312 0.000 1.108 155 T CA -0.600 61.396 62.100 -0.173 0.000 1.004 155 T CB 1.765 70.604 68.868 -0.048 0.000 1.159 155 T HN -0.229 nan 8.240 nan 0.000 0.499 156 K N 1.668 121.681 120.400 -0.645 0.000 2.367 156 K HA 0.133 4.454 4.320 0.002 0.000 0.194 156 K C 0.282 176.479 176.600 -0.672 0.000 1.027 156 K CA 0.273 56.070 56.287 -0.818 0.000 1.075 156 K CB 0.413 32.143 32.500 -1.284 0.000 0.845 156 K HN 0.697 nan 8.250 nan 0.000 0.529 157 W N 2.459 123.769 121.300 0.017 0.000 3.067 157 W HA 0.136 4.797 4.660 0.002 0.000 0.417 157 W C 0.714 177.290 176.519 0.094 0.000 1.029 157 W CA -0.762 56.632 57.345 0.081 0.000 1.992 157 W CB -0.104 29.509 29.460 0.255 0.000 1.122 157 W HN -0.159 nan 8.180 nan 0.000 0.681 158 S N 1.217 117.013 115.700 0.160 0.000 2.634 158 S HA -0.006 4.465 4.470 0.002 0.000 0.261 158 S C 1.314 175.982 174.600 0.113 0.000 1.271 158 S CA -0.131 58.150 58.200 0.136 0.000 0.985 158 S CB 0.580 63.810 63.200 0.051 0.000 0.968 158 S HN 0.337 nan 8.310 nan 0.000 0.568 159 N N 0.097 118.864 118.700 0.111 0.000 2.521 159 N HA -0.009 4.732 4.740 0.002 0.000 0.188 159 N C 0.612 176.143 175.510 0.034 0.000 1.146 159 N CA 0.389 53.500 53.050 0.102 0.000 0.893 159 N CB -0.558 38.019 38.487 0.151 0.000 0.975 159 N HN 0.431 nan 8.380 nan 0.000 0.451 160 S N -0.916 114.787 115.700 0.004 0.000 2.556 160 S HA 0.169 4.640 4.470 0.002 0.000 0.216 160 S C 0.833 175.416 174.600 -0.030 0.000 0.970 160 S CA -0.317 57.877 58.200 -0.011 0.000 0.912 160 S CB 0.262 63.447 63.200 -0.025 0.000 0.790 160 S HN 0.364 nan 8.310 nan 0.000 0.504 161 S N 1.541 117.196 115.700 -0.075 0.000 2.666 161 S HA 0.156 4.627 4.470 0.002 0.000 0.239 161 S C -1.375 173.097 174.600 -0.214 0.000 1.031 161 S CA -0.443 57.668 58.200 -0.148 0.000 1.015 161 S CB 0.057 63.142 63.200 -0.192 0.000 0.981 161 S HN 0.385 nan 8.310 nan 0.000 0.547 162 P HA -0.152 nan 4.420 nan 0.000 0.216 162 P C 0.868 177.903 177.300 -0.442 0.000 1.154 162 P CA 1.418 64.282 63.100 -0.394 0.000 0.865 162 P CB -0.246 31.118 31.700 -0.561 0.000 0.789 163 F N -0.659 119.285 119.950 -0.009 0.000 2.456 163 F HA 0.056 4.584 4.527 0.002 0.000 0.298 163 F C 2.844 178.708 175.800 0.107 0.000 1.104 163 F CA 0.261 58.334 58.000 0.122 0.000 1.435 163 F CB -0.584 38.566 39.000 0.249 0.000 1.078 163 F HN -0.180 nan 8.300 nan 0.000 0.546 164 R N 0.880 121.304 120.500 -0.125 0.000 2.062 164 R HA -0.003 4.338 4.340 0.002 0.000 0.229 164 R C 2.258 178.352 176.300 -0.344 0.000 1.128 164 R CA 1.198 56.932 56.100 -0.610 0.000 0.960 164 R CB -0.288 29.544 30.300 -0.779 0.000 0.855 164 R HN -0.093 nan 8.270 nan 0.000 0.432 165 R N 0.197 120.458 120.500 -0.398 0.000 2.081 165 R HA 0.005 4.346 4.340 0.002 0.000 0.235 165 R C 2.087 178.156 176.300 -0.384 0.000 1.131 165 R CA 1.451 57.193 56.100 -0.598 0.000 0.960 165 R CB -0.934 28.646 30.300 -1.200 0.000 0.856 165 R HN 0.343 nan 8.270 nan 0.000 0.436 166 A N 0.570 123.318 122.820 -0.119 0.000 1.877 166 A HA -0.173 4.148 4.320 0.002 0.000 0.216 166 A C 2.638 180.306 177.584 0.140 0.000 1.186 166 A CA 1.613 53.751 52.037 0.169 0.000 0.620 166 A CB -0.948 18.155 19.000 0.172 0.000 0.822 166 A HN 0.400 nan 8.150 nan 0.000 0.443 167 C N 0.292 119.682 119.300 0.150 0.000 2.425 167 C HA -0.105 4.356 4.460 0.002 0.000 0.277 167 C C 2.671 177.715 174.990 0.091 0.000 1.280 167 C CA 1.195 60.313 59.018 0.167 0.000 1.744 167 C CB -1.354 26.564 27.740 0.297 0.000 1.989 167 C HN 0.837 nan 8.230 nan 0.000 0.491 168 E N 1.430 121.647 120.200 0.028 0.000 2.208 168 E HA -0.022 4.329 4.350 0.002 0.000 0.193 168 E C 1.896 178.527 176.600 0.051 0.000 0.988 168 E CA 1.278 57.686 56.400 0.012 0.000 0.828 168 E CB -0.237 29.433 29.700 -0.049 0.000 0.763 168 E HN 0.599 nan 8.360 nan 0.000 0.478 169 A N 1.111 123.989 122.820 0.096 0.000 2.147 169 A HA 0.238 4.559 4.320 0.002 0.000 0.211 169 A C 0.980 178.627 177.584 0.106 0.000 1.160 169 A CA 0.036 52.155 52.037 0.137 0.000 0.781 169 A CB 0.165 19.330 19.000 0.276 0.000 0.842 169 A HN 0.159 nan 8.150 nan 0.000 0.475 170 L N 0.710 121.993 121.223 0.100 0.000 2.401 170 L HA 0.309 4.650 4.340 0.002 0.000 0.263 170 L C -1.855 175.059 176.870 0.074 0.000 1.004 170 L CA -1.665 53.225 54.840 0.083 0.000 0.881 170 L CB 2.137 44.248 42.059 0.087 0.000 1.219 170 L HN 0.042 nan 8.230 nan 0.000 0.441 171 P HA -0.145 nan 4.420 nan 0.000 0.225 171 P C 0.654 177.987 177.300 0.055 0.000 1.148 171 P CA 1.101 64.234 63.100 0.055 0.000 0.779 171 P CB 0.125 31.851 31.700 0.044 0.000 0.780 172 N N 0.045 118.779 118.700 0.057 0.000 2.463 172 N HA -0.062 4.679 4.740 0.002 0.000 0.181 172 N C 0.813 176.356 175.510 0.054 0.000 1.078 172 N CA 0.069 53.153 53.050 0.057 0.000 0.902 172 N CB -0.806 37.720 38.487 0.064 0.000 0.970 172 N HN 0.235 nan 8.380 nan 0.000 0.451 173 L N 2.738 123.994 121.223 0.054 0.000 2.401 173 L HA 0.098 4.439 4.340 0.002 0.000 0.283 173 L C 1.220 178.105 176.870 0.024 0.000 1.151 173 L CA -0.347 54.513 54.840 0.033 0.000 0.942 173 L CB 0.609 42.703 42.059 0.059 0.000 1.283 173 L HN 0.002 nan 8.230 nan 0.000 0.442 174 V N 0.828 120.725 119.914 -0.030 0.000 3.506 174 V HA 0.178 4.299 4.120 0.002 0.000 0.263 174 V C 0.598 176.658 176.094 -0.056 0.000 1.203 174 V CA 0.262 62.546 62.300 -0.027 0.000 1.133 174 V CB -0.539 31.266 31.823 -0.030 0.000 0.802 174 V HN 0.769 nan 8.190 nan 0.000 0.459 175 H N -0.614 118.213 119.070 -0.405 0.000 3.094 175 H HA 0.612 5.170 4.556 0.002 0.000 0.346 175 H C -2.061 172.884 175.328 -0.637 0.000 1.238 175 H CA -0.694 55.034 56.048 -0.533 0.000 1.209 175 H CB 2.385 31.755 29.762 -0.653 0.000 1.911 175 H HN 0.232 nan 8.280 nan 0.000 0.540 176 I N 2.978 122.667 120.570 -1.469 0.000 2.582 176 I HA 0.194 4.365 4.170 0.002 0.000 0.292 176 I C -0.394 175.210 176.117 -0.854 0.000 1.066 176 I CA -0.566 60.135 61.300 -1.000 0.000 1.053 176 I CB 2.411 39.772 38.000 -1.066 0.000 1.241 176 I HN 0.443 nan 8.210 nan 0.000 0.421 177 T N 3.474 117.810 114.554 -0.364 0.000 2.791 177 T HA 0.384 4.735 4.350 0.002 0.000 0.288 177 T C -0.278 174.323 174.700 -0.164 0.000 0.999 177 T CA -0.417 61.587 62.100 -0.160 0.000 0.952 177 T CB 1.193 70.091 68.868 0.050 0.000 0.938 177 T HN 0.467 nan 8.240 nan 0.000 0.444 178 T N 3.310 117.766 114.554 -0.164 0.000 2.779 178 T HA 0.573 4.924 4.350 0.002 0.000 0.280 178 T C -0.232 174.425 174.700 -0.071 0.000 0.987 178 T CA -0.553 61.472 62.100 -0.124 0.000 0.966 178 T CB 1.055 69.844 68.868 -0.131 0.000 0.933 178 T HN 0.324 nan 8.240 nan 0.000 0.442 179 V N 2.132 122.012 119.914 -0.057 0.000 2.540 179 V HA 0.801 4.922 4.120 0.002 0.000 0.302 179 V C 1.010 177.060 176.094 -0.073 0.000 1.035 179 V CA -0.229 62.035 62.300 -0.061 0.000 0.873 179 V CB 1.237 33.020 31.823 -0.066 0.000 0.992 179 V HN 1.158 nan 8.190 nan 0.000 0.428 180 G N 3.705 112.466 108.800 -0.065 0.000 2.192 180 G HA2 -0.151 3.810 3.960 0.002 0.000 0.193 180 G HA3 -0.151 3.810 3.960 0.002 0.000 0.193 180 G C 0.030 174.913 174.900 -0.027 0.000 0.999 180 G CA -0.435 44.622 45.100 -0.072 0.000 0.659 180 G HN 0.573 nan 8.290 nan 0.000 0.503 181 L N 1.453 122.684 121.223 0.013 0.000 2.559 181 L HA 0.415 4.756 4.340 0.002 0.000 0.282 181 L C 1.175 178.127 176.870 0.136 0.000 1.232 181 L CA 0.741 55.652 54.840 0.119 0.000 0.885 181 L CB 0.195 42.312 42.059 0.097 0.000 1.131 181 L HN 0.649 nan 8.230 nan 0.000 0.498 182 R N 1.966 122.635 120.500 0.280 0.000 2.728 182 R HA 0.795 5.136 4.340 0.002 0.000 0.274 182 R C -0.742 175.704 176.300 0.243 0.000 1.032 182 R CA -0.556 55.677 56.100 0.222 0.000 0.866 182 R CB 1.673 32.016 30.300 0.072 0.000 1.263 182 R HN 0.744 nan 8.270 nan 0.000 0.475 183 G N 0.142 109.071 108.800 0.217 0.000 2.375 183 G HA2 0.048 4.009 3.960 0.002 0.000 0.663 183 G HA3 0.048 4.009 3.960 0.002 0.000 0.663 183 G C -0.104 174.901 174.900 0.175 0.000 1.391 183 G CA -0.489 44.676 45.100 0.109 0.000 0.949 183 G HN 0.462 nan 8.290 nan 0.000 0.646 184 L N -0.563 120.710 121.223 0.082 0.000 2.291 184 L HA 0.212 4.553 4.340 0.002 0.000 0.214 184 L C 1.698 178.636 176.870 0.113 0.000 1.120 184 L CA 0.863 55.759 54.840 0.093 0.000 0.799 184 L CB -0.043 42.043 42.059 0.045 0.000 0.925 184 L HN 0.490 nan 8.230 nan 0.000 0.446 185 R N -0.261 120.259 120.500 0.033 0.000 2.621 185 R HA 0.521 4.862 4.340 0.002 0.000 0.292 185 R C -1.817 174.391 176.300 -0.154 0.000 0.969 185 R CA -0.498 55.614 56.100 0.019 0.000 0.887 185 R CB 1.731 32.012 30.300 -0.032 0.000 1.180 185 R HN -0.210 nan 8.270 nan 0.000 0.450 186 F N 0.739 120.713 119.950 0.039 0.000 2.599 186 F HA 0.190 4.718 4.527 0.002 0.000 0.311 186 F C -0.129 175.693 175.800 0.037 0.000 1.076 186 F CA -0.890 57.139 58.000 0.049 0.000 0.937 186 F CB 1.783 40.809 39.000 0.042 0.000 1.282 186 F HN 0.411 nan 8.300 nan 0.000 0.460 187 D N 4.587 125.110 120.400 0.204 0.000 2.344 187 D HA 0.147 4.788 4.640 0.002 0.000 0.253 187 D C -1.485 174.899 176.300 0.141 0.000 1.255 187 D CA -2.184 51.891 54.000 0.125 0.000 0.894 187 D CB 1.187 42.042 40.800 0.092 0.000 1.067 187 D HN 0.145 nan 8.370 nan 0.000 0.492 188 P HA -0.181 nan 4.420 nan 0.000 0.218 188 P C 1.094 178.429 177.300 0.060 0.000 1.148 188 P CA 0.726 63.871 63.100 0.076 0.000 0.822 188 P CB 0.509 32.239 31.700 0.051 0.000 0.784 189 E N 0.546 120.776 120.200 0.051 0.000 2.072 189 E HA -0.118 4.233 4.350 0.002 0.000 0.191 189 E C 2.037 178.683 176.600 0.075 0.000 0.985 189 E CA 1.278 57.701 56.400 0.040 0.000 0.801 189 E CB -0.518 29.189 29.700 0.012 0.000 0.750 189 E HN 0.106 nan 8.360 nan 0.000 0.452 190 A N 0.746 123.631 122.820 0.108 0.000 1.877 190 A HA -0.128 4.193 4.320 0.002 0.000 0.216 190 A C 2.591 180.318 177.584 0.238 0.000 1.186 190 A CA 1.673 53.836 52.037 0.209 0.000 0.620 190 A CB -0.789 18.336 19.000 0.208 0.000 0.822 190 A HN 0.182 nan 8.150 nan 0.000 0.443 191 V N -0.125 119.880 119.914 0.151 0.000 2.295 191 V HA -0.245 3.876 4.120 0.002 0.000 0.246 191 V C 3.061 179.166 176.094 0.019 0.000 1.049 191 V CA 2.024 64.366 62.300 0.069 0.000 1.024 191 V CB -1.265 30.575 31.823 0.030 0.000 0.648 191 V HN 0.617 nan 8.190 nan 0.000 0.447 192 A N -0.141 122.697 122.820 0.029 0.000 1.933 192 A HA -0.073 4.248 4.320 0.002 0.000 0.218 192 A C 2.412 179.998 177.584 0.003 0.000 1.175 192 A CA 2.007 54.047 52.037 0.004 0.000 0.628 192 A CB -0.739 18.266 19.000 0.008 0.000 0.814 192 A HN 0.563 nan 8.150 nan 0.000 0.444 193 A N -0.035 122.820 122.820 0.057 0.000 1.877 193 A HA 0.164 4.485 4.320 0.002 0.000 0.216 193 A C 2.527 180.111 177.584 -0.001 0.000 1.186 193 A CA 2.108 54.199 52.037 0.089 0.000 0.620 193 A CB -1.089 18.032 19.000 0.202 0.000 0.822 193 A HN 1.052 nan 8.150 nan 0.000 0.443 194 A N -0.133 122.636 122.820 -0.086 0.000 1.883 194 A HA -0.200 4.121 4.320 0.002 0.000 0.217 194 A C 2.262 179.616 177.584 -0.384 0.000 1.186 194 A CA 1.669 53.364 52.037 -0.570 0.000 0.624 194 A CB -0.504 18.179 19.000 -0.528 0.000 0.822 194 A HN 0.558 nan 8.150 nan 0.000 0.444 195 R N -0.680 119.711 120.500 -0.182 0.000 2.081 195 R HA -0.057 4.284 4.340 0.002 0.000 0.235 195 R C 2.395 178.633 176.300 -0.104 0.000 1.131 195 R CA 1.156 57.185 56.100 -0.118 0.000 0.960 195 R CB -0.463 29.793 30.300 -0.073 0.000 0.856 195 R HN 0.506 nan 8.270 nan 0.000 0.436 196 A N 1.068 123.831 122.820 -0.096 0.000 2.067 196 A HA -0.120 4.201 4.320 0.002 0.000 0.219 196 A C 1.814 179.345 177.584 -0.089 0.000 1.158 196 A CA 1.015 53.011 52.037 -0.069 0.000 0.661 196 A CB -0.213 18.761 19.000 -0.044 0.000 0.801 196 A HN 0.214 nan 8.150 nan 0.000 0.452 197 R N -1.623 118.769 120.500 -0.181 0.000 2.310 197 R HA 0.211 4.552 4.340 0.002 0.000 0.202 197 R C 1.273 177.504 176.300 -0.113 0.000 0.933 197 R CA 0.539 56.513 56.100 -0.211 0.000 1.054 197 R CB 0.034 30.050 30.300 -0.474 0.000 0.985 197 R HN 0.644 nan 8.270 nan 0.000 0.489 198 G N 0.765 109.525 108.800 -0.067 0.000 2.175 198 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 198 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 198 G C -0.226 174.771 174.900 0.161 0.000 0.982 198 G CA -0.177 44.965 45.100 0.069 0.000 0.641 198 G HN 0.334 nan 8.290 nan 0.000 0.527 199 H N 0.969 119.912 119.070 -0.212 0.000 2.871 199 H HA 0.464 5.021 4.556 0.002 0.000 0.355 199 H C 0.706 175.880 175.328 -0.256 0.000 1.092 199 H CA 0.936 56.710 56.048 -0.458 0.000 1.420 199 H CB 0.554 29.987 29.762 -0.549 0.000 1.400 199 H HN 0.118 nan 8.280 nan 0.000 0.604 200 T N 4.185 118.639 114.554 -0.166 0.000 2.749 200 T HA 0.439 4.790 4.350 0.002 0.000 0.287 200 T C 0.718 175.365 174.700 -0.087 0.000 0.970 200 T CA -0.549 61.539 62.100 -0.020 0.000 0.980 200 T CB 0.298 69.237 68.868 0.118 0.000 0.924 200 T HN 0.315 nan 8.240 nan 0.000 0.456 201 I N 4.516 125.042 120.570 -0.073 0.000 2.355 201 I HA 0.431 4.603 4.170 0.002 0.000 0.288 201 I C -0.337 175.736 176.117 -0.074 0.000 0.999 201 I CA -0.660 60.587 61.300 -0.089 0.000 1.163 201 I CB 1.258 39.193 38.000 -0.108 0.000 1.316 201 I HN 0.486 nan 8.210 nan 0.000 0.454 202 I N 8.497 129.026 120.570 -0.068 0.000 2.428 202 I HA 0.315 4.487 4.170 0.002 0.000 0.279 202 I C -2.390 173.690 176.117 -0.062 0.000 1.040 202 I CA -1.943 59.323 61.300 -0.057 0.000 1.171 202 I CB 1.235 39.209 38.000 -0.044 0.000 1.312 202 I HN 0.200 nan 8.210 nan 0.000 0.470 203 P HA 0.074 nan 4.420 nan 0.000 0.269 203 P C 0.727 178.000 177.300 -0.046 0.000 1.215 203 P CA -0.379 62.681 63.100 -0.068 0.000 0.780 203 P CB 0.682 32.330 31.700 -0.086 0.000 0.898 204 M N 2.079 121.659 119.600 -0.033 0.000 2.202 204 M HA -0.184 4.297 4.480 0.002 0.000 0.262 204 M C 1.060 177.345 176.300 -0.025 0.000 1.063 204 M CA 1.880 57.161 55.300 -0.032 0.000 1.097 204 M CB -1.169 31.418 32.600 -0.023 0.000 1.382 204 M HN 0.232 nan 8.290 nan 0.000 0.413 205 D N 0.442 120.829 120.400 -0.022 0.000 2.158 205 D HA -0.181 4.460 4.640 0.002 0.000 0.197 205 D C 1.481 177.768 176.300 -0.021 0.000 0.995 205 D CA 1.583 55.572 54.000 -0.018 0.000 0.846 205 D CB -0.390 40.398 40.800 -0.020 0.000 0.941 205 D HN 0.454 nan 8.370 nan 0.000 0.456 206 D N -0.059 120.324 120.400 -0.028 0.000 2.183 206 D HA -0.075 4.566 4.640 0.002 0.000 0.203 206 D C 2.316 178.602 176.300 -0.024 0.000 0.969 206 D CA 0.235 54.218 54.000 -0.027 0.000 0.842 206 D CB -0.187 40.594 40.800 -0.032 0.000 0.957 206 D HN 0.093 nan 8.370 nan 0.000 0.484 207 V N 0.923 120.821 119.914 -0.028 0.000 2.343 207 V HA -0.214 3.907 4.120 0.002 0.000 0.247 207 V C 2.437 178.520 176.094 -0.017 0.000 1.051 207 V CA 1.843 64.127 62.300 -0.027 0.000 1.036 207 V CB -0.763 31.037 31.823 -0.038 0.000 0.654 207 V HN 0.220 nan 8.190 nan 0.000 0.451 208 T N 0.286 114.832 114.554 -0.014 0.000 2.777 208 T HA -0.079 4.272 4.350 0.002 0.000 0.266 208 T C 2.068 176.765 174.700 -0.005 0.000 1.040 208 T CA 1.494 63.591 62.100 -0.006 0.000 1.141 208 T CB -0.357 68.510 68.868 -0.002 0.000 0.868 208 T HN 0.555 nan 8.240 nan 0.000 0.444 209 A N 0.896 123.711 122.820 -0.008 0.000 1.898 209 A HA 0.026 4.347 4.320 0.002 0.000 0.216 209 A C 1.153 178.733 177.584 -0.007 0.000 1.181 209 A CA 1.382 53.414 52.037 -0.008 0.000 0.620 209 A CB -0.050 18.944 19.000 -0.011 0.000 0.819 209 A HN 0.463 nan 8.150 nan 0.000 0.442 210 D N -1.527 118.867 120.400 -0.010 0.000 2.474 210 D HA 0.124 4.765 4.640 0.002 0.000 0.234 210 D C 0.461 176.754 176.300 -0.011 0.000 1.323 210 D CA -0.507 53.488 54.000 -0.009 0.000 0.915 210 D CB -0.014 40.781 40.800 -0.009 0.000 1.487 210 D HN -0.019 nan 8.370 nan 0.000 0.524 211 L N 2.686 123.903 121.223 -0.009 0.000 2.042 211 L HA -0.068 4.273 4.340 0.002 0.000 0.210 211 L C 1.787 178.650 176.870 -0.012 0.000 1.076 211 L CA 2.484 57.316 54.840 -0.012 0.000 0.749 211 L CB -1.029 41.025 42.059 -0.008 0.000 0.893 211 L HN 0.465 nan 8.230 nan 0.000 0.432 212 A N -0.004 122.811 122.820 -0.008 0.000 1.883 212 A HA -0.170 4.151 4.320 0.002 0.000 0.217 212 A C 2.385 179.963 177.584 -0.010 0.000 1.186 212 A CA 1.783 53.815 52.037 -0.008 0.000 0.624 212 A CB -1.379 17.618 19.000 -0.006 0.000 0.822 212 A HN 0.524 nan 8.150 nan 0.000 0.444 213 G N -0.817 107.977 108.800 -0.010 0.000 2.422 213 G HA2 -0.094 3.868 3.960 0.002 0.000 0.218 213 G HA3 -0.094 3.868 3.960 0.002 0.000 0.218 213 G C 1.492 176.384 174.900 -0.013 0.000 1.146 213 G CA 1.217 46.310 45.100 -0.012 0.000 0.769 213 G HN 0.335 nan 8.290 nan 0.000 0.547 214 V N 1.026 120.931 119.914 -0.015 0.000 2.307 214 V HA -0.099 4.022 4.120 0.002 0.000 0.245 214 V C 2.901 178.987 176.094 -0.014 0.000 1.045 214 V CA 1.366 63.656 62.300 -0.017 0.000 1.024 214 V CB -0.410 31.399 31.823 -0.023 0.000 0.651 214 V HN 0.356 nan 8.190 nan 0.000 0.449 215 L N 0.338 121.553 121.223 -0.015 0.000 2.127 215 L HA -0.161 4.180 4.340 0.002 0.000 0.211 215 L C 2.604 179.466 176.870 -0.012 0.000 1.089 215 L CA 1.548 56.380 54.840 -0.013 0.000 0.757 215 L CB -0.841 41.209 42.059 -0.015 0.000 0.899 215 L HN 0.380 nan 8.230 nan 0.000 0.434 216 A N -0.681 122.131 122.820 -0.013 0.000 2.172 216 A HA -0.155 4.166 4.320 0.002 0.000 0.216 216 A C 2.126 179.701 177.584 -0.014 0.000 1.154 216 A CA 1.000 53.029 52.037 -0.014 0.000 0.701 216 A CB -0.248 18.744 19.000 -0.013 0.000 0.789 216 A HN 0.515 nan 8.150 nan 0.000 0.465 217 Q N -0.610 119.185 119.800 -0.009 0.000 2.408 217 Q HA 0.241 4.583 4.340 0.002 0.000 0.205 217 Q C -0.034 175.969 176.000 0.004 0.000 0.919 217 Q CA -0.218 55.583 55.803 -0.003 0.000 0.932 217 Q CB 0.043 28.782 28.738 0.001 0.000 1.058 217 Q HN 0.592 nan 8.270 nan 0.000 0.517 218 L N 2.988 124.213 121.223 0.003 0.000 2.473 218 L HA 0.127 4.468 4.340 0.002 0.000 0.268 218 L C -1.781 175.081 176.870 -0.012 0.000 1.215 218 L CA -1.629 53.219 54.840 0.014 0.000 0.823 218 L CB -0.330 41.740 42.059 0.018 0.000 1.099 218 L HN -0.007 nan 8.230 nan 0.000 0.483 219 P HA 0.190 nan 4.420 nan 0.000 0.272 219 P C -1.187 176.046 177.300 -0.112 0.000 1.230 219 P CA -0.246 62.794 63.100 -0.099 0.000 0.788 219 P CB 0.745 32.361 31.700 -0.139 0.000 0.949 220 R N -0.356 120.055 120.500 -0.148 0.000 2.604 220 R HA 0.502 4.843 4.340 0.002 0.000 0.281 220 R C 0.166 176.383 176.300 -0.138 0.000 1.020 220 R CA -0.394 55.637 56.100 -0.115 0.000 0.899 220 R CB 1.709 31.962 30.300 -0.079 0.000 1.205 220 R HN 0.788 nan 8.270 nan 0.000 0.450 221 G N 2.218 110.950 108.800 -0.114 0.000 2.323 221 G HA2 -0.264 3.697 3.960 0.002 0.000 0.292 221 G HA3 -0.264 3.697 3.960 0.002 0.000 0.292 221 G C -0.169 174.643 174.900 -0.147 0.000 1.040 221 G CA 0.255 45.292 45.100 -0.105 0.000 0.942 221 G HN 0.394 nan 8.290 nan 0.000 0.506 222 Q N -0.737 118.942 119.800 -0.203 0.000 2.496 222 Q HA 0.370 4.711 4.340 0.002 0.000 0.286 222 Q C -0.348 175.552 176.000 -0.167 0.000 1.103 222 Q CA -1.056 54.585 55.803 -0.270 0.000 0.813 222 Q CB 1.063 29.408 28.738 -0.654 0.000 1.444 222 Q HN 0.240 nan 8.270 nan 0.000 0.443 223 N N 0.633 119.278 118.700 -0.091 0.000 2.408 223 N HA 0.290 5.031 4.740 0.002 0.000 0.257 223 N C -0.931 174.562 175.510 -0.030 0.000 1.064 223 N CA 0.034 53.066 53.050 -0.029 0.000 0.952 223 N CB 1.194 39.706 38.487 0.043 0.000 1.093 223 N HN 0.182 nan 8.380 nan 0.000 0.490 224 V N 3.269 123.117 119.914 -0.110 0.000 2.604 224 V HA 0.299 4.420 4.120 0.002 0.000 0.305 224 V C -0.817 175.124 176.094 -0.256 0.000 1.043 224 V CA -0.874 61.315 62.300 -0.185 0.000 0.888 224 V CB 1.594 33.203 31.823 -0.356 0.000 0.995 224 V HN 0.520 nan 8.190 nan 0.000 0.429 225 Y N 4.558 124.673 120.300 -0.309 0.000 2.335 225 Y HA 0.638 5.189 4.550 0.002 0.000 0.338 225 Y C -0.841 174.944 175.900 -0.193 0.000 0.977 225 Y CA -0.889 57.042 58.100 -0.282 0.000 1.114 225 Y CB 1.349 39.637 38.460 -0.287 0.000 1.182 225 Y HN 0.547 nan 8.280 nan 0.000 0.463 226 F N 4.207 123.963 119.950 -0.323 0.000 2.410 226 F HA 0.352 4.880 4.527 0.002 0.000 0.349 226 F C 0.398 176.097 175.800 -0.168 0.000 1.117 226 F CA -0.549 57.353 58.000 -0.164 0.000 1.104 226 F CB 1.487 40.406 39.000 -0.135 0.000 1.122 226 F HN 0.417 nan 8.300 nan 0.000 0.483 227 S N 3.923 119.820 115.700 0.327 0.000 2.669 227 S HA 0.532 5.003 4.470 0.002 0.000 0.315 227 S C -0.970 173.793 174.600 0.271 0.000 1.106 227 S CA -0.585 57.852 58.200 0.395 0.000 1.107 227 S CB 0.588 64.229 63.200 0.735 0.000 0.990 227 S HN 0.349 nan 8.310 nan 0.000 0.471 228 V N 5.343 125.355 119.914 0.162 0.000 2.311 228 V HA 0.366 4.487 4.120 0.002 0.000 0.275 228 V C -0.045 176.090 176.094 0.068 0.000 1.022 228 V CA -0.860 61.505 62.300 0.108 0.000 0.830 228 V CB 1.279 33.161 31.823 0.098 0.000 1.012 228 V HN 0.800 nan 8.190 nan 0.000 0.452 229 D N 4.071 124.508 120.400 0.062 0.000 2.313 229 D HA 0.151 4.792 4.640 0.002 0.000 0.239 229 D C 1.169 177.555 176.300 0.145 0.000 1.142 229 D CA -0.338 53.676 54.000 0.024 0.000 0.847 229 D CB 2.166 43.035 40.800 0.114 0.000 1.082 229 D HN 0.384 nan 8.370 nan 0.000 0.480 230 V N 2.187 122.212 119.914 0.184 0.000 2.688 230 V HA -0.231 3.890 4.120 0.002 0.000 0.256 230 V C 1.302 177.583 176.094 0.312 0.000 1.084 230 V CA 2.041 64.528 62.300 0.312 0.000 1.103 230 V CB -0.788 31.156 31.823 0.202 0.000 0.688 230 V HN 0.560 nan 8.190 nan 0.000 0.480 231 D N 1.074 121.602 120.400 0.214 0.000 2.378 231 D HA 0.072 4.713 4.640 0.002 0.000 0.227 231 D C 1.928 178.289 176.300 0.102 0.000 1.012 231 D CA 0.991 55.104 54.000 0.188 0.000 0.905 231 D CB -0.522 40.418 40.800 0.233 0.000 0.895 231 D HN 0.470 nan 8.370 nan 0.000 0.532 232 G N -0.753 108.072 108.800 0.040 0.000 2.448 232 G HA2 -0.024 3.937 3.960 0.002 0.000 0.218 232 G HA3 -0.024 3.937 3.960 0.002 0.000 0.218 232 G C 0.279 175.044 174.900 -0.226 0.000 1.135 232 G CA -0.172 44.845 45.100 -0.139 0.000 0.784 232 G HN 0.217 nan 8.290 nan 0.000 0.543 233 F N 0.876 120.842 119.950 0.026 0.000 2.382 233 F HA 0.238 4.766 4.527 0.001 0.000 0.331 233 F C 0.861 176.684 175.800 0.037 0.000 1.121 233 F CA -1.085 56.932 58.000 0.027 0.000 1.183 233 F CB 0.701 39.723 39.000 0.037 0.000 1.207 233 F HN -0.108 nan 8.300 nan 0.000 0.555 234 D N 3.234 123.770 120.400 0.228 0.000 2.493 234 D HA -0.010 4.631 4.640 0.002 0.000 0.240 234 D C -1.713 174.675 176.300 0.146 0.000 1.142 234 D CA -1.002 53.085 54.000 0.144 0.000 0.872 234 D CB 1.442 42.315 40.800 0.121 0.000 1.173 234 D HN 0.194 nan 8.370 nan 0.000 0.467 235 P HA -0.113 nan 4.420 nan 0.000 0.221 235 P C 0.789 178.139 177.300 0.083 0.000 1.145 235 P CA 1.103 64.264 63.100 0.101 0.000 0.795 235 P CB 0.174 31.927 31.700 0.089 0.000 0.775 236 A N -0.904 121.962 122.820 0.077 0.000 1.969 236 A HA -0.104 4.217 4.320 0.002 0.000 0.218 236 A C 2.221 179.840 177.584 0.059 0.000 1.169 236 A CA 1.562 53.636 52.037 0.061 0.000 0.635 236 A CB -1.405 17.628 19.000 0.055 0.000 0.810 236 A HN 0.058 nan 8.150 nan 0.000 0.445 237 V N -0.172 119.790 119.914 0.079 0.000 2.331 237 V HA 0.039 4.160 4.120 0.002 0.000 0.242 237 V C 0.728 176.851 176.094 0.049 0.000 1.034 237 V CA 0.930 63.271 62.300 0.068 0.000 1.027 237 V CB -0.230 31.657 31.823 0.107 0.000 0.667 237 V HN 0.427 nan 8.190 nan 0.000 0.457 238 I N 2.392 123.010 120.570 0.080 0.000 2.621 238 I HA 0.251 4.422 4.170 0.002 0.000 0.276 238 I C -1.760 174.409 176.117 0.087 0.000 1.118 238 I CA -1.850 59.490 61.300 0.068 0.000 1.159 238 I CB 0.873 38.920 38.000 0.078 0.000 1.357 238 I HN 0.210 nan 8.210 nan 0.000 0.513 239 P HA -0.028 nan 4.420 nan 0.000 0.225 239 P C 0.958 178.296 177.300 0.065 0.000 1.156 239 P CA 0.595 63.735 63.100 0.067 0.000 0.787 239 P CB 0.525 32.255 31.700 0.050 0.000 0.802 240 G N 0.080 108.916 108.800 0.059 0.000 2.852 240 G HA2 0.272 4.233 3.960 0.002 0.000 0.280 240 G HA3 0.272 4.233 3.960 0.002 0.000 0.280 240 G C -0.433 174.510 174.900 0.072 0.000 0.731 240 G CA 0.282 45.417 45.100 0.057 0.000 2.037 240 G HN 0.245 nan 8.290 nan 0.000 0.560 241 T N -0.239 114.360 114.554 0.074 0.000 2.885 241 T HA 0.352 4.703 4.350 0.002 0.000 0.322 241 T C 1.315 176.062 174.700 0.079 0.000 1.387 241 T CA 0.257 62.411 62.100 0.090 0.000 1.041 241 T CB 1.476 70.421 68.868 0.128 0.000 1.287 241 T HN 0.196 nan 8.240 nan 0.000 0.491 242 S N 1.767 117.513 115.700 0.076 0.000 2.353 242 S HA -0.004 4.468 4.470 0.002 0.000 0.222 242 S C 0.821 175.542 174.600 0.202 0.000 1.035 242 S CA 1.656 59.891 58.200 0.058 0.000 1.025 242 S CB -0.177 63.066 63.200 0.073 0.000 0.902 242 S HN 0.649 nan 8.310 nan 0.000 0.440 243 S N 3.221 119.069 115.700 0.246 0.000 2.150 243 S HA 0.410 4.881 4.470 0.002 0.000 0.171 243 S C -2.663 172.106 174.600 0.282 0.000 1.620 243 S CA -1.088 57.295 58.200 0.304 0.000 1.190 243 S CB 1.532 64.859 63.200 0.213 0.000 1.102 243 S HN 0.527 nan 8.310 nan 0.000 0.464 244 P HA 0.393 nan 4.420 nan 0.000 0.271 244 P C -0.527 176.853 177.300 0.133 0.000 1.218 244 P CA -0.176 63.024 63.100 0.167 0.000 0.780 244 P CB 0.807 32.590 31.700 0.137 0.000 0.901 245 E N 2.824 123.076 120.200 0.086 0.000 2.256 245 E HA 0.413 4.764 4.350 0.002 0.000 0.268 245 E C -2.442 174.184 176.600 0.044 0.000 0.877 245 E CA -2.801 53.626 56.400 0.046 0.000 0.757 245 E CB 1.417 31.104 29.700 -0.021 0.000 1.183 245 E HN 0.305 nan 8.360 nan 0.000 0.418 246 P HA 0.084 nan 4.420 nan 0.000 0.271 246 P C -0.845 176.477 177.300 0.036 0.000 1.233 246 P CA 0.097 63.223 63.100 0.044 0.000 0.789 246 P CB 0.404 32.129 31.700 0.042 0.000 0.951 247 D N -0.966 119.457 120.400 0.039 0.000 2.828 247 D HA -0.114 4.527 4.640 0.002 0.000 0.241 247 D C 0.694 177.009 176.300 0.025 0.000 1.142 247 D CA 1.272 55.291 54.000 0.032 0.000 0.755 247 D CB -1.576 39.240 40.800 0.026 0.000 1.014 247 D HN 0.647 nan 8.370 nan 0.000 0.420 248 G N -0.587 108.234 108.800 0.034 0.000 2.795 248 G HA2 0.682 4.644 3.960 0.002 0.000 0.267 248 G HA3 0.682 4.644 3.960 0.002 0.000 0.267 248 G C 0.290 175.200 174.900 0.016 0.000 1.362 248 G CA -0.951 44.157 45.100 0.014 0.000 1.048 248 G HN 0.204 nan 8.290 nan 0.000 0.547 249 L N 1.086 122.286 121.223 -0.038 0.000 2.426 249 L HA 0.267 4.608 4.340 0.002 0.000 0.271 249 L C 1.427 178.397 176.870 0.167 0.000 1.169 249 L CA -0.527 54.291 54.840 -0.038 0.000 0.836 249 L CB 0.819 42.691 42.059 -0.312 0.000 1.112 249 L HN 0.699 nan 8.230 nan 0.000 0.465 250 T N -1.374 113.282 114.554 0.171 0.000 2.816 250 T HA 0.049 4.400 4.350 0.002 0.000 0.282 250 T C 0.884 175.821 174.700 0.395 0.000 0.993 250 T CA -0.275 61.971 62.100 0.242 0.000 0.994 250 T CB 0.632 69.594 68.868 0.158 0.000 1.025 250 T HN 0.538 nan 8.240 nan 0.000 0.529 251 Y N 1.272 121.693 120.300 0.201 0.000 2.128 251 Y HA -0.037 4.514 4.550 0.002 0.000 0.284 251 Y C 2.724 178.724 175.900 0.168 0.000 1.154 251 Y CA 2.070 60.247 58.100 0.129 0.000 1.149 251 Y CB -0.959 37.461 38.460 -0.067 0.000 0.976 251 Y HN 0.804 nan 8.280 nan 0.000 0.505 252 A N 0.318 123.344 122.820 0.343 0.000 1.917 252 A HA -0.300 4.021 4.320 0.002 0.000 0.219 252 A C 2.089 179.729 177.584 0.093 0.000 1.182 252 A CA 2.178 54.341 52.037 0.210 0.000 0.633 252 A CB -0.838 18.256 19.000 0.157 0.000 0.819 252 A HN 0.706 nan 8.150 nan 0.000 0.448 253 Q N -1.015 118.839 119.800 0.089 0.000 2.050 253 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 253 Q C 2.289 178.275 176.000 -0.024 0.000 0.980 253 Q CA 1.218 57.036 55.803 0.025 0.000 0.840 253 Q CB -0.479 28.268 28.738 0.015 0.000 0.898 253 Q HN 0.684 nan 8.270 nan 0.000 0.424 254 G N 0.766 109.562 108.800 -0.007 0.000 2.418 254 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 254 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 254 G C 1.367 176.209 174.900 -0.096 0.000 1.158 254 G CA 0.950 45.988 45.100 -0.104 0.000 0.771 254 G HN 0.177 nan 8.290 nan 0.000 0.545 255 M N 0.574 120.104 119.600 -0.117 0.000 2.175 255 M HA 0.133 4.614 4.480 0.002 0.000 0.264 255 M C 2.323 178.566 176.300 -0.095 0.000 1.063 255 M CA 1.300 56.501 55.300 -0.166 0.000 1.119 255 M CB -0.275 32.206 32.600 -0.198 0.000 1.377 255 M HN 0.133 nan 8.290 nan 0.000 0.415 256 K N -0.516 119.852 120.400 -0.053 0.000 2.097 256 K HA -0.077 4.244 4.320 0.002 0.000 0.205 256 K C 1.896 178.462 176.600 -0.057 0.000 1.050 256 K CA 1.470 57.734 56.287 -0.038 0.000 0.938 256 K CB -0.294 32.197 32.500 -0.016 0.000 0.718 256 K HN 0.376 nan 8.250 nan 0.000 0.442 257 I N 1.065 121.591 120.570 -0.075 0.000 2.202 257 I HA -0.283 3.888 4.170 0.002 0.000 0.242 257 I C 2.148 178.208 176.117 -0.095 0.000 1.091 257 I CA 1.187 62.443 61.300 -0.073 0.000 1.368 257 I CB -0.208 37.739 38.000 -0.089 0.000 1.058 257 I HN 0.097 nan 8.210 nan 0.000 0.410 258 L N 0.404 121.512 121.223 -0.193 0.000 2.056 258 L HA -0.181 4.160 4.340 0.002 0.000 0.207 258 L C 2.841 179.597 176.870 -0.190 0.000 1.078 258 L CA 1.269 55.884 54.840 -0.374 0.000 0.749 258 L CB -0.748 40.996 42.059 -0.525 0.000 0.901 258 L HN 0.241 nan 8.230 nan 0.000 0.433 259 A N 0.108 122.857 122.820 -0.118 0.000 1.902 259 A HA -0.154 4.167 4.320 0.002 0.000 0.217 259 A C 2.549 180.090 177.584 -0.071 0.000 1.181 259 A CA 1.697 53.694 52.037 -0.067 0.000 0.623 259 A CB -0.682 18.290 19.000 -0.046 0.000 0.818 259 A HN 0.391 nan 8.150 nan 0.000 0.443 260 A N -0.086 122.702 122.820 -0.055 0.000 1.877 260 A HA 0.137 4.458 4.320 0.002 0.000 0.216 260 A C 2.522 180.094 177.584 -0.019 0.000 1.186 260 A CA 2.229 54.236 52.037 -0.050 0.000 0.620 260 A CB -1.069 17.913 19.000 -0.031 0.000 0.822 260 A HN 1.073 nan 8.150 nan 0.000 0.443 261 A N -0.279 122.578 122.820 0.061 0.000 1.930 261 A HA 0.197 4.518 4.320 0.002 0.000 0.217 261 A C 2.459 180.132 177.584 0.148 0.000 1.175 261 A CA 1.954 54.076 52.037 0.142 0.000 0.627 261 A CB -0.946 18.261 19.000 0.345 0.000 0.815 261 A HN 1.096 nan 8.150 nan 0.000 0.443 262 A N -0.385 122.565 122.820 0.216 0.000 2.015 262 A HA 0.233 4.554 4.320 0.002 0.000 0.219 262 A C 2.326 179.903 177.584 -0.013 0.000 1.163 262 A CA 1.749 53.884 52.037 0.163 0.000 0.646 262 A CB -0.672 18.444 19.000 0.193 0.000 0.806 262 A HN 0.981 nan 8.150 nan 0.000 0.448 263 A N -0.357 122.367 122.820 -0.160 0.000 2.016 263 A HA -0.014 4.307 4.320 0.002 0.000 0.217 263 A C 1.446 178.963 177.584 -0.111 0.000 1.162 263 A CA 1.139 52.966 52.037 -0.349 0.000 0.662 263 A CB -0.160 18.497 19.000 -0.573 0.000 0.812 263 A HN 0.512 nan 8.150 nan 0.000 0.450 264 N N 0.184 118.843 118.700 -0.068 0.000 2.200 264 N HA 0.134 4.875 4.740 0.002 0.000 0.224 264 N C -0.790 174.688 175.510 -0.054 0.000 1.179 264 N CA 0.011 53.034 53.050 -0.046 0.000 0.877 264 N CB 0.443 38.901 38.487 -0.048 0.000 1.072 264 N HN 0.428 nan 8.380 nan 0.000 0.519 265 N N -0.249 118.418 118.700 -0.055 0.000 2.647 265 N HA 0.244 4.986 4.740 0.002 0.000 0.266 265 N C -1.038 174.423 175.510 -0.081 0.000 1.373 265 N CA -0.270 52.728 53.050 -0.086 0.000 0.807 265 N CB 1.574 39.986 38.487 -0.124 0.000 1.513 265 N HN -0.258 nan 8.380 nan 0.000 0.505 266 T N 0.938 115.436 114.554 -0.093 0.000 2.762 266 T HA 0.256 4.607 4.350 0.002 0.000 0.303 266 T C 0.240 174.873 174.700 -0.111 0.000 0.977 266 T CA -0.390 61.661 62.100 -0.082 0.000 0.961 266 T CB 0.240 69.075 68.868 -0.055 0.000 0.944 266 T HN 0.124 nan 8.240 nan 0.000 0.481 267 V N 5.406 125.242 119.914 -0.131 0.000 2.427 267 V HA 0.073 4.195 4.120 0.002 0.000 0.268 267 V C 1.490 177.536 176.094 -0.080 0.000 1.046 267 V CA -0.111 62.080 62.300 -0.182 0.000 0.970 267 V CB 0.729 32.470 31.823 -0.136 0.000 1.001 267 V HN 0.862 nan 8.190 nan 0.000 0.476 268 V N 2.122 122.021 119.914 -0.025 0.000 3.650 268 V HA 0.721 4.842 4.120 0.002 0.000 0.271 268 V C 0.775 177.038 176.094 0.282 0.000 1.281 268 V CA 0.851 63.249 62.300 0.163 0.000 1.120 268 V CB -0.260 31.746 31.823 0.305 0.000 0.856 268 V HN 1.023 nan 8.190 nan 0.000 0.443 269 G N -0.460 108.377 108.800 0.062 0.000 2.316 269 G HA2 0.509 4.470 3.960 0.002 0.000 0.296 269 G HA3 0.509 4.470 3.960 0.002 0.000 0.296 269 G C -2.098 172.588 174.900 -0.355 0.000 1.399 269 G CA -0.129 44.972 45.100 0.001 0.000 0.833 269 G HN 0.690 nan 8.290 nan 0.000 0.565 270 L N 0.338 121.357 121.223 -0.340 0.000 2.545 270 L HA 0.737 5.078 4.340 0.002 0.000 0.258 270 L C -1.855 174.939 176.870 -0.126 0.000 0.942 270 L CA -0.839 53.822 54.840 -0.298 0.000 0.855 270 L CB 2.449 44.520 42.059 0.019 0.000 1.374 270 L HN 0.935 nan 8.230 nan 0.000 0.411 271 D N 3.860 124.246 120.400 -0.022 0.000 2.527 271 D HA 0.474 5.115 4.640 0.002 0.000 0.233 271 D C -1.511 174.860 176.300 0.119 0.000 1.063 271 D CA -0.530 53.581 54.000 0.184 0.000 0.880 271 D CB 2.291 43.319 40.800 0.380 0.000 1.457 271 D HN 0.434 nan 8.370 nan 0.000 0.475 272 L N 2.480 123.764 121.223 0.102 0.000 2.377 272 L HA 0.595 4.936 4.340 0.002 0.000 0.270 272 L C -0.982 175.925 176.870 0.062 0.000 0.991 272 L CA -0.730 54.153 54.840 0.072 0.000 0.851 272 L CB 0.675 42.770 42.059 0.061 0.000 1.218 272 L HN 0.649 nan 8.230 nan 0.000 0.420 273 V N 2.164 122.086 119.914 0.013 0.000 3.113 273 V HA 0.727 4.848 4.120 0.002 0.000 0.316 273 V C 0.299 176.395 176.094 0.004 0.000 1.125 273 V CA -0.567 61.725 62.300 -0.014 0.000 1.026 273 V CB 1.952 33.697 31.823 -0.130 0.000 1.080 273 V HN 0.741 nan 8.190 nan 0.000 0.444 274 E N -0.655 119.567 120.200 0.037 0.000 3.496 274 E HA -0.201 4.150 4.350 0.002 0.000 0.300 274 E C -0.129 176.521 176.600 0.083 0.000 0.877 274 E CA 1.042 57.485 56.400 0.071 0.000 1.050 274 E CB -1.125 28.630 29.700 0.091 0.000 1.532 274 E HN 0.763 nan 8.360 nan 0.000 0.447 275 L N 0.564 121.836 121.223 0.081 0.000 2.367 275 L HA 0.337 4.678 4.340 0.002 0.000 0.275 275 L C 0.169 177.090 176.870 0.085 0.000 1.129 275 L CA 0.423 55.315 54.840 0.086 0.000 0.839 275 L CB 0.577 42.689 42.059 0.087 0.000 1.133 275 L HN 0.123 nan 8.230 nan 0.000 0.453 276 A N 6.656 129.527 122.820 0.084 0.000 2.586 276 A HA 0.503 4.824 4.320 0.002 0.000 0.320 276 A C -2.075 175.566 177.584 0.094 0.000 1.281 276 A CA -1.230 50.861 52.037 0.090 0.000 0.775 276 A CB 0.752 19.788 19.000 0.059 0.000 1.122 276 A HN 0.611 nan 8.150 nan 0.000 0.470 277 P HA -0.195 nan 4.420 nan 0.000 0.216 277 P C 1.365 178.699 177.300 0.057 0.000 1.150 277 P CA 1.536 64.686 63.100 0.084 0.000 0.837 277 P CB 0.090 31.849 31.700 0.097 0.000 0.786 278 N N 0.038 118.787 118.700 0.083 0.000 2.443 278 N HA -0.126 4.615 4.740 0.002 0.000 0.184 278 N C 1.256 176.780 175.510 0.023 0.000 1.037 278 N CA 1.076 54.150 53.050 0.040 0.000 0.896 278 N CB -1.140 37.401 38.487 0.090 0.000 0.959 278 N HN 0.265 nan 8.380 nan 0.000 0.442 279 L N -0.497 120.744 121.223 0.030 0.000 2.607 279 L HA 0.204 4.545 4.340 0.002 0.000 0.228 279 L C -0.109 176.771 176.870 0.017 0.000 1.123 279 L CA 0.039 54.887 54.840 0.013 0.000 0.890 279 L CB -0.011 42.052 42.059 0.006 0.000 1.103 279 L HN -0.027 nan 8.230 nan 0.000 0.468 280 D N 0.377 120.789 120.400 0.019 0.000 2.346 280 D HA 0.173 4.814 4.640 0.002 0.000 0.255 280 D C -1.805 174.499 176.300 0.008 0.000 1.276 280 D CA -1.671 52.340 54.000 0.017 0.000 0.941 280 D CB 1.566 42.381 40.800 0.024 0.000 1.199 280 D HN -0.163 nan 8.370 nan 0.000 0.537 281 P HA -0.063 nan 4.420 nan 0.000 0.234 281 P C 1.057 178.353 177.300 -0.006 0.000 1.167 281 P CA 0.654 63.750 63.100 -0.007 0.000 0.763 281 P CB 0.064 31.759 31.700 -0.009 0.000 0.835 282 T N -4.934 109.618 114.554 -0.002 0.000 3.067 282 T HA 0.215 4.566 4.350 0.002 0.000 0.261 282 T C 1.721 176.418 174.700 -0.005 0.000 1.110 282 T CA 0.909 63.006 62.100 -0.004 0.000 1.113 282 T CB -1.022 67.845 68.868 -0.002 0.000 0.917 282 T HN 0.200 nan 8.240 nan 0.000 0.499 283 G N 2.610 111.410 108.800 -0.000 0.000 2.189 283 G HA2 -0.416 3.545 3.960 0.002 0.000 0.267 283 G HA3 -0.416 3.545 3.960 0.002 0.000 0.267 283 G C 1.052 175.953 174.900 0.001 0.000 0.975 283 G CA 0.744 45.845 45.100 0.003 0.000 0.644 283 G HN 0.839 nan 8.290 nan 0.000 0.537 284 R N 0.213 120.711 120.500 -0.003 0.000 2.148 284 R HA 0.156 4.497 4.340 0.002 0.000 0.227 284 R C 2.297 178.591 176.300 -0.010 0.000 1.103 284 R CA 1.788 57.880 56.100 -0.013 0.000 0.983 284 R CB -0.557 29.732 30.300 -0.018 0.000 0.874 284 R HN 0.286 nan 8.270 nan 0.000 0.451 285 S N 1.803 117.506 115.700 0.005 0.000 2.353 285 S HA -0.166 4.305 4.470 0.002 0.000 0.222 285 S C 1.797 176.408 174.600 0.017 0.000 1.035 285 S CA 1.712 59.919 58.200 0.012 0.000 1.025 285 S CB -0.188 63.031 63.200 0.032 0.000 0.902 285 S HN 0.626 nan 8.310 nan 0.000 0.440 286 E N 1.498 121.716 120.200 0.031 0.000 2.152 286 E HA -0.060 4.291 4.350 0.002 0.000 0.192 286 E C 2.064 178.688 176.600 0.039 0.000 0.983 286 E CA 0.670 57.099 56.400 0.048 0.000 0.818 286 E CB -0.624 29.112 29.700 0.060 0.000 0.758 286 E HN 0.436 nan 8.360 nan 0.000 0.467 287 L N 0.092 121.324 121.223 0.015 0.000 2.017 287 L HA -0.180 4.161 4.340 0.002 0.000 0.208 287 L C 2.588 179.451 176.870 -0.012 0.000 1.073 287 L CA 0.793 55.633 54.840 -0.001 0.000 0.745 287 L CB -0.351 41.697 42.059 -0.019 0.000 0.894 287 L HN 0.106 nan 8.230 nan 0.000 0.432 288 L N -1.259 119.947 121.223 -0.028 0.000 2.093 288 L HA -0.147 4.194 4.340 0.002 0.000 0.208 288 L C 2.412 179.317 176.870 0.058 0.000 1.085 288 L CA 1.543 56.363 54.840 -0.033 0.000 0.755 288 L CB -0.535 41.484 42.059 -0.067 0.000 0.904 288 L HN 0.227 nan 8.230 nan 0.000 0.435 289 M N -1.445 118.168 119.600 0.021 0.000 2.288 289 M HA 0.005 4.486 4.480 0.002 0.000 0.266 289 M C 2.397 178.757 176.300 0.101 0.000 1.072 289 M CA 1.358 56.674 55.300 0.028 0.000 1.132 289 M CB -1.312 31.301 32.600 0.023 0.000 1.386 289 M HN 0.263 nan 8.290 nan 0.000 0.432 290 A N 0.151 123.041 122.820 0.117 0.000 1.930 290 A HA -0.171 4.150 4.320 0.002 0.000 0.217 290 A C 2.382 180.048 177.584 0.136 0.000 1.175 290 A CA 1.647 53.791 52.037 0.179 0.000 0.627 290 A CB -0.674 18.401 19.000 0.126 0.000 0.815 290 A HN 0.465 nan 8.150 nan 0.000 0.443 291 R N -0.718 119.831 120.500 0.081 0.000 2.096 291 R HA -0.109 4.232 4.340 0.002 0.000 0.235 291 R C 2.048 178.423 176.300 0.124 0.000 1.127 291 R CA 1.582 57.713 56.100 0.051 0.000 0.968 291 R CB -0.424 29.869 30.300 -0.011 0.000 0.861 291 R HN 0.436 nan 8.270 nan 0.000 0.440 292 L N 0.702 122.038 121.223 0.188 0.000 2.012 292 L HA -0.178 4.163 4.340 0.002 0.000 0.210 292 L C 2.186 179.090 176.870 0.057 0.000 1.073 292 L CA 1.533 56.415 54.840 0.070 0.000 0.748 292 L CB -0.338 41.665 42.059 -0.094 0.000 0.891 292 L HN -0.000 nan 8.230 nan 0.000 0.431 293 V N -0.618 119.371 119.914 0.125 0.000 2.287 293 V HA -0.339 3.782 4.120 0.002 0.000 0.248 293 V C 2.571 178.801 176.094 0.227 0.000 1.053 293 V CA 2.005 64.418 62.300 0.187 0.000 1.027 293 V CB -0.607 31.406 31.823 0.317 0.000 0.646 293 V HN 0.424 nan 8.190 nan 0.000 0.447 294 M N -0.520 119.208 119.600 0.213 0.000 2.132 294 M HA -0.153 4.328 4.480 0.002 0.000 0.263 294 M C 2.180 178.520 176.300 0.067 0.000 1.065 294 M CA 1.641 57.049 55.300 0.181 0.000 1.122 294 M CB -1.233 31.422 32.600 0.092 0.000 1.365 294 M HN 0.509 nan 8.290 nan 0.000 0.411 295 E N -0.293 119.897 120.200 -0.018 0.000 2.106 295 E HA -0.138 4.213 4.350 0.002 0.000 0.192 295 E C 1.667 178.292 176.600 0.041 0.000 0.984 295 E CA 1.535 57.912 56.400 -0.039 0.000 0.806 295 E CB 0.212 29.910 29.700 -0.005 0.000 0.750 295 E HN 0.412 nan 8.360 nan 0.000 0.458 296 T N 1.299 115.880 114.554 0.046 0.000 2.746 296 T HA -0.128 4.224 4.350 0.002 0.000 0.267 296 T C 1.821 176.616 174.700 0.158 0.000 1.039 296 T CA 1.076 63.198 62.100 0.036 0.000 1.142 296 T CB -0.150 68.694 68.868 -0.039 0.000 0.866 296 T HN 0.165 nan 8.240 nan 0.000 0.444 297 L N 0.352 121.718 121.223 0.238 0.000 2.083 297 L HA -0.106 4.235 4.340 0.002 0.000 0.209 297 L C 2.877 179.996 176.870 0.415 0.000 1.083 297 L CA 0.755 55.823 54.840 0.380 0.000 0.752 297 L CB -0.710 41.603 42.059 0.425 0.000 0.899 297 L HN 0.384 nan 8.230 nan 0.000 0.433 298 C N -0.167 119.308 119.300 0.292 0.000 2.413 298 C HA -0.131 4.330 4.460 0.002 0.000 0.276 298 C C 2.769 177.922 174.990 0.271 0.000 1.236 298 C CA 0.588 59.768 59.018 0.269 0.000 1.735 298 C CB -0.653 27.180 27.740 0.157 0.000 2.031 298 C HN 0.507 nan 8.230 nan 0.000 0.474 299 E N 0.504 120.837 120.200 0.222 0.000 2.077 299 E HA -0.136 4.215 4.350 0.002 0.000 0.193 299 E C 2.311 179.081 176.600 0.282 0.000 0.989 299 E CA 1.001 57.541 56.400 0.234 0.000 0.800 299 E CB -0.683 29.093 29.700 0.127 0.000 0.746 299 E HN 0.502 nan 8.360 nan 0.000 0.452 300 V N 0.832 120.895 119.914 0.248 0.000 2.255 300 V HA -0.240 3.881 4.120 0.002 0.000 0.247 300 V C 2.103 178.225 176.094 0.047 0.000 1.051 300 V CA 1.755 64.146 62.300 0.151 0.000 1.018 300 V CB -0.601 31.297 31.823 0.126 0.000 0.641 300 V HN 0.129 nan 8.190 nan 0.000 0.445 301 F N -0.065 119.968 119.950 0.140 0.000 2.604 301 F HA -0.040 4.488 4.527 0.002 0.000 0.298 301 F C 1.988 177.836 175.800 0.080 0.000 1.131 301 F CA 1.044 59.106 58.000 0.104 0.000 1.457 301 F CB -0.337 38.723 39.000 0.100 0.000 1.095 301 F HN 0.189 nan 8.300 nan 0.000 0.574 302 D N -1.494 119.037 120.400 0.217 0.000 2.289 302 D HA -0.054 4.587 4.640 0.002 0.000 0.207 302 D C 0.906 177.065 176.300 -0.237 0.000 0.966 302 D CA 1.146 55.161 54.000 0.024 0.000 0.868 302 D CB -0.048 40.776 40.800 0.040 0.000 0.943 302 D HN 0.298 nan 8.370 nan 0.000 0.514 303 H N -1.512 117.583 119.070 0.041 0.000 2.649 303 H HA 0.307 4.864 4.556 0.002 0.000 0.258 303 H C -0.242 175.071 175.328 -0.025 0.000 1.165 303 H CA -0.382 55.674 56.048 0.013 0.000 1.006 303 H CB 0.501 30.274 29.762 0.018 0.000 1.743 303 H HN -0.190 nan 8.280 nan 0.000 0.609 304 V N 1.855 121.777 119.914 0.014 0.000 2.655 304 V HA -0.013 4.108 4.120 0.002 0.000 0.300 304 V C 0.229 176.306 176.094 -0.027 0.000 1.044 304 V CA 0.112 62.373 62.300 -0.065 0.000 1.095 304 V CB 0.440 32.157 31.823 -0.176 0.000 0.952 304 V HN 0.191 nan 8.190 nan 0.000 0.485 305 L N 0.000 121.204 121.223 -0.032 0.000 2.949 305 L HA 0.000 4.341 4.340 0.002 0.000 0.249 305 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 305 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502