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 1woi_1_E 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 0.001 0.000 0.244 3 G C 0.000 174.852 174.900 -0.079 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 P HA 0.607 nan 4.420 nan 0.000 0.269 4 P C -0.480 176.730 177.300 -0.150 0.000 1.217 4 P CA 0.223 63.257 63.100 -0.110 0.000 0.783 4 P CB 1.138 32.771 31.700 -0.112 0.000 0.898 5 A N 1.199 123.930 122.820 -0.148 0.000 2.374 5 A HA 0.454 4.775 4.320 0.001 0.000 0.317 5 A C -0.076 177.406 177.584 -0.170 0.000 1.094 5 A CA -0.744 51.197 52.037 -0.161 0.000 0.765 5 A CB 0.747 19.680 19.000 -0.112 0.000 1.268 5 A HN 0.711 nan 8.150 nan 0.000 0.438 6 H N 1.169 120.163 119.070 -0.128 0.000 2.790 6 H HA 0.164 4.721 4.556 0.001 0.000 0.358 6 H C 0.183 175.375 175.328 -0.226 0.000 1.103 6 H CA 0.352 56.297 56.048 -0.172 0.000 1.426 6 H CB 0.639 30.304 29.762 -0.161 0.000 1.424 6 H HN 0.359 nan 8.280 nan 0.000 0.599 7 L N 3.623 124.730 121.223 -0.193 0.000 2.469 7 L HA 0.111 4.452 4.340 0.001 0.000 0.253 7 L C -0.939 175.694 176.870 -0.394 0.000 1.143 7 L CA -1.717 52.900 54.840 -0.371 0.000 0.804 7 L CB -0.001 41.617 42.059 -0.735 0.000 1.214 7 L HN 0.427 nan 8.230 nan 0.000 0.476 8 P HA -0.170 nan 4.420 nan 0.000 0.216 8 P C 0.953 178.176 177.300 -0.128 0.000 1.150 8 P CA 1.561 64.571 63.100 -0.149 0.000 0.837 8 P CB -0.011 31.671 31.700 -0.030 0.000 0.786 9 Y N -2.301 117.977 120.300 -0.037 0.000 2.529 9 Y HA 0.463 5.013 4.550 0.001 0.000 0.290 9 Y C 0.958 176.813 175.900 -0.075 0.000 1.177 9 Y CA -0.746 57.326 58.100 -0.047 0.000 1.305 9 Y CB -0.876 37.565 38.460 -0.031 0.000 1.047 9 Y HN -0.258 nan 8.280 nan 0.000 0.522 10 G N -0.174 108.427 108.800 -0.331 0.000 2.420 10 G HA2 0.559 4.520 3.960 0.001 0.000 0.331 10 G HA3 0.559 4.520 3.960 0.001 0.000 0.331 10 G C -0.103 174.400 174.900 -0.662 0.000 1.168 10 G CA -0.304 44.577 45.100 -0.364 0.000 0.936 10 G HN 0.813 nan 8.290 nan 0.000 0.479 11 G N 0.045 108.409 108.800 -0.727 0.000 2.746 11 G HA2 0.012 3.973 3.960 0.001 0.000 0.685 11 G HA3 0.012 3.973 3.960 0.001 0.000 0.685 11 G C -0.323 174.420 174.900 -0.261 0.000 1.350 11 G CA -0.692 44.028 45.100 -0.633 0.000 0.837 11 G HN 0.805 nan 8.290 nan 0.000 0.564 12 I N 2.049 122.523 120.570 -0.160 0.000 2.556 12 I HA 0.242 4.413 4.170 0.001 0.000 0.284 12 I C -1.245 174.829 176.117 -0.071 0.000 1.114 12 I CA -2.035 59.216 61.300 -0.081 0.000 1.418 12 I CB 0.579 38.552 38.000 -0.045 0.000 1.394 12 I HN 0.359 nan 8.210 nan 0.000 0.552 13 P HA 0.154 nan 4.420 nan 0.000 0.274 13 P C -0.429 176.878 177.300 0.012 0.000 1.470 13 P CA -0.195 62.892 63.100 -0.023 0.000 1.001 13 P CB -0.064 31.634 31.700 -0.003 0.000 1.332 14 T N 0.112 114.668 114.554 0.004 0.000 2.940 14 T HA 0.432 4.783 4.350 0.001 0.000 0.288 14 T C -0.152 174.592 174.700 0.075 0.000 1.033 14 T CA -0.916 61.213 62.100 0.049 0.000 1.033 14 T CB 0.933 69.814 68.868 0.022 0.000 1.079 14 T HN 0.051 nan 8.240 nan 0.000 0.496 15 F N 2.500 122.455 119.950 0.007 0.000 2.578 15 F HA 0.356 4.884 4.527 0.001 0.000 0.381 15 F C 1.416 177.219 175.800 0.004 0.000 1.069 15 F CA 0.493 58.510 58.000 0.028 0.000 1.231 15 F CB -0.481 38.560 39.000 0.069 0.000 1.086 15 F HN 1.167 nan 8.300 nan 0.000 0.564 16 A N 4.432 126.864 122.820 -0.646 0.000 2.861 16 A HA -0.341 3.979 4.320 0.001 0.000 0.261 16 A C 1.590 178.978 177.584 -0.326 0.000 1.351 16 A CA 1.380 53.086 52.037 -0.551 0.000 0.904 16 A CB -2.229 16.384 19.000 -0.644 0.000 1.076 16 A HN 1.091 nan 8.150 nan 0.000 0.729 17 R N -3.786 116.594 120.500 -0.200 0.000 3.758 17 R HA -0.204 4.137 4.340 0.001 0.000 0.299 17 R C 0.407 176.654 176.300 -0.089 0.000 1.182 17 R CA 1.215 57.239 56.100 -0.127 0.000 0.809 17 R CB -2.193 28.022 30.300 -0.142 0.000 1.249 17 R HN 2.206 nan 8.270 nan 0.000 0.497 18 A N 1.129 123.920 122.820 -0.048 0.000 2.332 18 A HA 0.520 4.841 4.320 0.001 0.000 0.258 18 A C -1.923 175.655 177.584 -0.009 0.000 1.087 18 A CA -0.920 51.120 52.037 0.006 0.000 0.802 18 A CB 0.162 19.235 19.000 0.121 0.000 1.042 18 A HN 0.231 nan 8.150 nan 0.000 0.489 19 P HA 0.194 nan 4.420 nan 0.000 0.271 19 P C -0.693 176.554 177.300 -0.089 0.000 1.218 19 P CA -0.216 62.857 63.100 -0.044 0.000 0.780 19 P CB 0.594 32.272 31.700 -0.036 0.000 0.901 20 L N 4.472 125.646 121.223 -0.081 0.000 2.326 20 L HA 0.392 4.732 4.340 0.001 0.000 0.278 20 L C -0.211 176.560 176.870 -0.164 0.000 1.092 20 L CA -0.208 54.568 54.840 -0.107 0.000 0.810 20 L CB 0.806 42.832 42.059 -0.056 0.000 1.153 20 L HN 0.333 nan 8.230 nan 0.000 0.439 21 V N 1.732 121.489 119.914 -0.262 0.000 3.181 21 V HA 0.640 4.760 4.120 0.001 0.000 0.308 21 V C -0.894 175.088 176.094 -0.186 0.000 1.214 21 V CA -0.982 61.121 62.300 -0.329 0.000 1.053 21 V CB 1.920 33.195 31.823 -0.913 0.000 1.069 21 V HN 0.723 nan 8.190 nan 0.000 0.441 22 Q N 1.224 121.013 119.800 -0.019 0.000 2.230 22 Q HA 0.447 4.787 4.340 0.001 0.000 0.253 22 Q C -2.064 174.104 176.000 0.280 0.000 0.919 22 Q CA -2.055 53.808 55.803 0.100 0.000 0.908 22 Q CB 1.912 30.720 28.738 0.116 0.000 1.245 22 Q HN 0.548 nan 8.270 nan 0.000 0.437 23 P HA -0.190 nan 4.420 nan 0.000 0.216 23 P C 0.410 177.902 177.300 0.321 0.000 1.154 23 P CA 1.585 64.881 63.100 0.328 0.000 0.865 23 P CB 0.288 32.098 31.700 0.183 0.000 0.789 24 D N -1.938 118.585 120.400 0.206 0.000 2.388 24 D HA 0.113 4.754 4.640 0.001 0.000 0.221 24 D C 0.919 177.291 176.300 0.120 0.000 1.133 24 D CA -0.181 53.886 54.000 0.112 0.000 0.831 24 D CB -0.403 40.433 40.800 0.060 0.000 0.962 24 D HN -0.011 nan 8.370 nan 0.000 0.502 25 G N 0.285 109.241 108.800 0.260 0.000 2.588 25 G HA2 0.137 4.098 3.960 0.001 0.000 0.278 25 G HA3 0.137 4.098 3.960 0.001 0.000 0.278 25 G C -0.585 174.424 174.900 0.181 0.000 1.307 25 G CA -0.539 44.718 45.100 0.263 0.000 1.016 25 G HN 0.104 nan 8.290 nan 0.000 0.503 26 D N 0.658 121.162 120.400 0.173 0.000 2.524 26 D HA 0.310 4.951 4.640 0.001 0.000 0.222 26 D C 0.005 176.406 176.300 0.168 0.000 1.142 26 D CA -0.584 53.459 54.000 0.072 0.000 0.973 26 D CB -0.019 40.815 40.800 0.056 0.000 1.025 26 D HN 0.415 nan 8.370 nan 0.000 0.519 27 W N 1.633 122.941 121.300 0.013 0.000 3.042 27 W HA 0.578 5.238 4.660 0.001 0.000 0.342 27 W C -1.631 174.897 176.519 0.014 0.000 1.240 27 W CA -0.940 56.414 57.345 0.016 0.000 1.166 27 W CB 0.743 30.216 29.460 0.021 0.000 1.469 27 W HN 0.033 nan 8.180 nan 0.000 0.579 28 Q N 0.981 120.941 119.800 0.266 0.000 2.309 28 Q HA 0.671 5.011 4.340 0.001 0.000 0.273 28 Q C -1.210 174.999 176.000 0.348 0.000 1.040 28 Q CA -0.553 55.308 55.803 0.098 0.000 0.834 28 Q CB 2.974 31.710 28.738 -0.005 0.000 1.345 28 Q HN 0.681 nan 8.270 nan 0.000 0.414 29 A N 1.174 124.199 122.820 0.341 0.000 2.612 29 A HA 0.428 4.749 4.320 0.001 0.000 0.293 29 A C -0.553 177.118 177.584 0.145 0.000 1.075 29 A CA -0.575 51.617 52.037 0.258 0.000 0.680 29 A CB 1.276 20.458 19.000 0.304 0.000 1.279 29 A HN 0.739 nan 8.150 nan 0.000 0.411 30 D N -0.289 120.132 120.400 0.036 0.000 2.097 30 D HA 0.016 4.657 4.640 0.001 0.000 0.197 30 D C 0.493 176.791 176.300 -0.004 0.000 0.984 30 D CA 1.929 55.948 54.000 0.032 0.000 0.826 30 D CB 0.151 40.903 40.800 -0.079 0.000 0.973 30 D HN 0.267 nan 8.370 nan 0.000 0.460 31 V N 0.170 119.922 119.914 -0.270 0.000 2.604 31 V HA 0.687 4.808 4.120 0.001 0.000 0.305 31 V C -0.398 175.600 176.094 -0.160 0.000 1.043 31 V CA -0.903 61.202 62.300 -0.326 0.000 0.888 31 V CB 1.928 33.190 31.823 -0.935 0.000 0.995 31 V HN 0.138 nan 8.190 nan 0.000 0.429 32 A N 3.170 125.975 122.820 -0.025 0.000 2.398 32 A HA 0.948 5.269 4.320 0.001 0.000 0.301 32 A C -0.383 177.179 177.584 -0.036 0.000 1.041 32 A CA -0.274 51.780 52.037 0.028 0.000 0.711 32 A CB 1.668 20.816 19.000 0.248 0.000 1.240 32 A HN 1.370 nan 8.150 nan 0.000 0.420 33 A N 1.284 124.082 122.820 -0.036 0.000 2.312 33 A HA 0.813 5.133 4.320 0.001 0.000 0.328 33 A C -0.948 176.614 177.584 -0.037 0.000 1.158 33 A CA -0.441 51.520 52.037 -0.126 0.000 0.821 33 A CB 0.958 19.837 19.000 -0.203 0.000 1.170 33 A HN 1.839 nan 8.150 nan 0.000 0.490 34 L N 1.634 122.864 121.223 0.011 0.000 2.470 34 L HA 0.727 5.068 4.340 0.001 0.000 0.268 34 L C 0.090 177.046 176.870 0.144 0.000 0.964 34 L CA 0.110 55.032 54.840 0.136 0.000 0.839 34 L CB 1.870 44.114 42.059 0.307 0.000 1.276 34 L HN 0.847 nan 8.230 nan 0.000 0.403 35 G N 3.237 112.096 108.800 0.097 0.000 2.389 35 G HA2 0.588 4.549 3.960 0.001 0.000 0.317 35 G HA3 0.588 4.549 3.960 0.001 0.000 0.317 35 G C -1.290 173.665 174.900 0.091 0.000 1.137 35 G CA -0.500 44.654 45.100 0.089 0.000 0.870 35 G HN 0.532 nan 8.290 nan 0.000 0.496 36 V N 3.221 123.189 119.914 0.090 0.000 2.383 36 V HA 0.253 4.374 4.120 0.001 0.000 0.264 36 V C -2.012 174.145 176.094 0.105 0.000 1.001 36 V CA -1.247 61.101 62.300 0.080 0.000 0.828 36 V CB 1.672 33.526 31.823 0.053 0.000 1.069 36 V HN 0.711 nan 8.190 nan 0.000 0.451 37 P HA 0.091 nan 4.420 nan 0.000 0.231 37 P C -0.612 176.729 177.300 0.069 0.000 1.756 37 P CA 0.220 63.341 63.100 0.036 0.000 0.990 37 P CB -0.337 31.353 31.700 -0.017 0.000 1.973 38 F N 3.116 123.040 119.950 -0.044 0.000 2.477 38 F HA 0.337 4.865 4.527 0.002 0.000 0.335 38 F C 0.061 175.850 175.800 -0.019 0.000 1.130 38 F CA -0.651 57.328 58.000 -0.035 0.000 0.948 38 F CB 1.702 40.699 39.000 -0.005 0.000 1.154 38 F HN -0.086 nan 8.300 nan 0.000 0.439 39 D N 4.592 124.758 120.400 -0.389 0.000 2.562 39 D HA 0.009 4.650 4.640 0.001 0.000 0.246 39 D C 0.981 177.080 176.300 -0.334 0.000 1.347 39 D CA 0.136 53.995 54.000 -0.235 0.000 0.800 39 D CB -0.993 39.733 40.800 -0.123 0.000 1.111 39 D HN 0.553 nan 8.370 nan 0.000 0.508 40 I N -3.087 117.074 120.570 -0.680 0.000 3.444 40 I HA 0.374 4.544 4.170 0.001 0.000 0.287 40 I C 1.555 177.549 176.117 -0.205 0.000 1.302 40 I CA 0.357 61.399 61.300 -0.430 0.000 1.368 40 I CB 0.101 37.813 38.000 -0.479 0.000 1.048 40 I HN 0.030 nan 8.210 nan 0.000 0.487 41 A N 1.573 124.338 122.820 -0.092 0.000 2.169 41 A HA 0.350 4.671 4.320 0.001 0.000 0.210 41 A C 1.092 178.746 177.584 0.116 0.000 1.168 41 A CA -0.156 51.973 52.037 0.153 0.000 0.813 41 A CB -0.354 18.902 19.000 0.426 0.000 0.861 41 A HN 0.501 nan 8.150 nan 0.000 0.481 42 L N -3.223 118.044 121.223 0.074 0.000 2.464 42 L HA 0.693 5.034 4.340 0.001 0.000 0.264 42 L C 0.883 177.798 176.870 0.074 0.000 1.199 42 L CA 0.554 55.441 54.840 0.079 0.000 0.818 42 L CB 0.144 42.249 42.059 0.076 0.000 1.102 42 L HN -0.030 nan 8.230 nan 0.000 0.473 43 G N -0.505 108.348 108.800 0.089 0.000 3.502 43 G HA2 0.232 4.192 3.960 0.001 0.000 0.267 43 G HA3 0.232 4.192 3.960 0.001 0.000 0.267 43 G C 0.166 175.184 174.900 0.195 0.000 1.090 43 G CA 0.131 45.289 45.100 0.097 0.000 0.795 43 G HN 0.711 nan 8.290 nan 0.000 0.535 44 F N -0.326 119.623 119.950 -0.000 0.000 1.964 44 F HA 0.472 5.000 4.527 0.001 0.000 0.217 44 F C -0.122 175.685 175.800 0.012 0.000 1.267 44 F CA -1.001 57.002 58.000 0.006 0.000 1.271 44 F CB 0.649 39.654 39.000 0.008 0.000 1.937 44 F HN -0.253 nan 8.300 nan 0.000 0.147 45 R N 2.024 122.338 120.500 -0.311 0.000 2.229 45 R HA 0.352 4.692 4.340 0.001 0.000 0.332 45 R C -2.663 173.557 176.300 -0.133 0.000 0.989 45 R CA -1.716 54.160 56.100 -0.374 0.000 0.842 45 R CB 1.058 30.982 30.300 -0.627 0.000 1.119 45 R HN 0.060 nan 8.270 nan 0.000 0.456 46 P HA 0.189 nan 4.420 nan 0.000 0.274 46 P C 0.605 177.908 177.300 0.006 0.000 1.256 46 P CA -0.004 63.078 63.100 -0.031 0.000 0.795 46 P CB 0.830 32.513 31.700 -0.028 0.000 1.038 47 G N -1.082 107.742 108.800 0.039 0.000 3.033 47 G HA2 -0.088 3.873 3.960 0.001 0.000 0.208 47 G HA3 -0.088 3.873 3.960 0.001 0.000 0.208 47 G C 1.120 176.097 174.900 0.128 0.000 1.006 47 G CA 0.423 45.609 45.100 0.144 0.000 0.808 47 G HN 0.602 nan 8.290 nan 0.000 0.499 48 A N 1.629 124.479 122.820 0.050 0.000 2.070 48 A HA 0.040 4.361 4.320 0.001 0.000 0.220 48 A C 2.241 179.826 177.584 0.001 0.000 1.159 48 A CA 2.131 54.198 52.037 0.050 0.000 0.656 48 A CB -0.575 18.457 19.000 0.053 0.000 0.800 48 A HN 0.748 nan 8.150 nan 0.000 0.453 49 R N -1.646 118.777 120.500 -0.128 0.000 2.193 49 R HA -0.089 4.252 4.340 0.001 0.000 0.229 49 R C 0.785 176.898 176.300 -0.311 0.000 1.110 49 R CA 1.567 57.505 56.100 -0.270 0.000 0.988 49 R CB -0.608 29.401 30.300 -0.486 0.000 0.871 49 R HN 0.440 nan 8.270 nan 0.000 0.458 50 F N 0.992 120.959 119.950 0.028 0.000 2.765 50 F HA 0.372 4.900 4.527 0.001 0.000 0.302 50 F C 2.421 178.245 175.800 0.041 0.000 1.111 50 F CA -0.023 57.995 58.000 0.030 0.000 1.359 50 F CB 0.119 39.130 39.000 0.018 0.000 1.097 50 F HN 0.089 nan 8.300 nan 0.000 0.577 51 A N 1.062 123.987 122.820 0.176 0.000 1.877 51 A HA -0.110 4.211 4.320 0.001 0.000 0.216 51 A C -0.125 177.537 177.584 0.131 0.000 1.186 51 A CA 1.531 53.652 52.037 0.140 0.000 0.620 51 A CB -1.828 17.237 19.000 0.109 0.000 0.822 51 A HN 0.187 nan 8.150 nan 0.000 0.443 52 P HA -0.189 nan 4.420 nan 0.000 0.216 52 P C 1.757 179.135 177.300 0.131 0.000 1.153 52 P CA 1.669 64.834 63.100 0.108 0.000 0.858 52 P CB -0.091 31.660 31.700 0.086 0.000 0.789 53 R N -0.456 120.129 120.500 0.141 0.000 2.075 53 R HA -0.042 4.299 4.340 0.001 0.000 0.232 53 R C 2.144 178.520 176.300 0.126 0.000 1.126 53 R CA 1.514 57.696 56.100 0.137 0.000 0.963 53 R CB -0.832 29.563 30.300 0.158 0.000 0.858 53 R HN 0.050 nan 8.270 nan 0.000 0.435 54 A N 0.855 123.754 122.820 0.131 0.000 1.933 54 A HA -0.120 4.201 4.320 0.001 0.000 0.218 54 A C 2.142 179.794 177.584 0.113 0.000 1.175 54 A CA 1.126 53.225 52.037 0.103 0.000 0.628 54 A CB -0.509 18.551 19.000 0.100 0.000 0.814 54 A HN 0.338 nan 8.150 nan 0.000 0.444 55 L N -1.152 120.160 121.223 0.148 0.000 2.056 55 L HA -0.177 4.163 4.340 0.001 0.000 0.207 55 L C 2.890 179.914 176.870 0.257 0.000 1.078 55 L CA 1.337 56.299 54.840 0.203 0.000 0.749 55 L CB -0.412 41.783 42.059 0.227 0.000 0.901 55 L HN 0.357 nan 8.230 nan 0.000 0.433 56 R N -0.075 120.576 120.500 0.252 0.000 2.073 56 R HA -0.165 4.176 4.340 0.001 0.000 0.234 56 R C 2.187 178.534 176.300 0.079 0.000 1.134 56 R CA 1.483 57.723 56.100 0.233 0.000 0.952 56 R CB -0.266 30.150 30.300 0.194 0.000 0.850 56 R HN 0.447 nan 8.270 nan 0.000 0.433 57 E N 0.482 120.722 120.200 0.068 0.000 2.051 57 E HA -0.177 4.174 4.350 0.001 0.000 0.192 57 E C 2.029 178.633 176.600 0.006 0.000 0.991 57 E CA 1.244 57.659 56.400 0.025 0.000 0.799 57 E CB -0.134 29.586 29.700 0.033 0.000 0.748 57 E HN 0.352 nan 8.360 nan 0.000 0.449 58 A N 1.393 124.229 122.820 0.027 0.000 1.972 58 A HA -0.185 4.136 4.320 0.001 0.000 0.219 58 A C 2.275 179.841 177.584 -0.030 0.000 1.169 58 A CA 1.704 53.747 52.037 0.011 0.000 0.635 58 A CB -0.607 18.415 19.000 0.037 0.000 0.810 58 A HN 0.320 nan 8.150 nan 0.000 0.446 59 S N 0.030 115.687 115.700 -0.071 0.000 2.474 59 S HA -0.021 4.450 4.470 0.001 0.000 0.235 59 S C 1.608 176.087 174.600 -0.201 0.000 0.997 59 S CA 1.057 59.124 58.200 -0.222 0.000 0.949 59 S CB -0.711 62.126 63.200 -0.606 0.000 0.766 59 S HN 0.489 nan 8.310 nan 0.000 0.517 60 L N 0.278 121.418 121.223 -0.137 0.000 2.549 60 L HA 0.094 4.435 4.340 0.001 0.000 0.229 60 L C 2.659 179.471 176.870 -0.097 0.000 1.158 60 L CA 0.616 55.380 54.840 -0.127 0.000 0.842 60 L CB -0.438 41.559 42.059 -0.104 0.000 0.952 60 L HN 0.293 nan 8.230 nan 0.000 0.452 61 R N -0.804 119.655 120.500 -0.068 0.000 2.312 61 R HA 0.144 4.485 4.340 0.001 0.000 0.205 61 R C 0.466 176.767 176.300 0.001 0.000 0.904 61 R CA 0.201 56.280 56.100 -0.035 0.000 1.052 61 R CB 0.514 30.799 30.300 -0.025 0.000 1.014 61 R HN 0.118 nan 8.270 nan 0.000 0.503 62 S N 0.805 116.504 115.700 -0.002 0.000 2.474 62 S HA 0.208 4.678 4.470 0.001 0.000 0.224 62 S C -0.263 174.405 174.600 0.113 0.000 1.209 62 S CA -0.407 57.891 58.200 0.165 0.000 1.212 62 S CB 1.265 64.518 63.200 0.087 0.000 1.137 62 S HN -0.150 nan 8.310 nan 0.000 0.446 63 V N 5.027 124.864 119.914 -0.128 0.000 2.488 63 V HA 0.285 4.406 4.120 0.001 0.000 0.277 63 V C -1.675 173.953 176.094 -0.776 0.000 1.046 63 V CA -1.620 60.453 62.300 -0.379 0.000 0.986 63 V CB 0.522 32.162 31.823 -0.306 0.000 0.989 63 V HN 0.371 nan 8.190 nan 0.000 0.475 64 P HA 0.355 nan 4.420 nan 0.000 0.276 64 P C -2.541 174.349 177.300 -0.682 0.000 1.252 64 P CA -1.344 61.051 63.100 -1.174 0.000 0.802 64 P CB 0.341 31.563 31.700 -0.796 0.000 1.035 65 P HA 0.347 nan 4.420 nan 0.000 0.277 65 P C -1.142 175.769 177.300 -0.648 0.000 1.271 65 P CA -0.194 62.620 63.100 -0.477 0.000 0.795 65 P CB 0.521 32.110 31.700 -0.185 0.000 1.101 66 F N -1.167 118.763 119.950 -0.034 0.000 2.477 66 F HA 0.293 4.820 4.527 0.001 0.000 0.335 66 F C 0.508 176.302 175.800 -0.010 0.000 1.130 66 F CA -0.479 57.505 58.000 -0.026 0.000 0.948 66 F CB 1.728 40.720 39.000 -0.015 0.000 1.154 66 F HN -0.016 nan 8.300 nan 0.000 0.439 67 T N 2.687 117.325 114.554 0.140 0.000 2.753 67 T HA 0.481 4.832 4.350 0.001 0.000 0.297 67 T C 0.604 175.356 174.700 0.088 0.000 0.981 67 T CA -0.675 61.477 62.100 0.086 0.000 0.956 67 T CB 1.031 69.922 68.868 0.038 0.000 0.936 67 T HN 0.807 nan 8.240 nan 0.000 0.463 68 G N 1.387 110.234 108.800 0.078 0.000 2.588 68 G HA2 0.361 4.322 3.960 0.001 0.000 0.278 68 G HA3 0.361 4.322 3.960 0.001 0.000 0.278 68 G C 1.097 176.018 174.900 0.036 0.000 1.307 68 G CA -0.616 44.517 45.100 0.055 0.000 1.016 68 G HN 0.650 nan 8.290 nan 0.000 0.503 69 L N -0.101 121.137 121.223 0.026 0.000 2.079 69 L HA -0.071 4.269 4.340 0.001 0.000 0.210 69 L C 2.344 179.225 176.870 0.019 0.000 1.081 69 L CA 2.687 57.538 54.840 0.018 0.000 0.752 69 L CB -0.603 41.464 42.059 0.013 0.000 0.896 69 L HN 0.672 nan 8.230 nan 0.000 0.433 70 D N -1.340 119.073 120.400 0.022 0.000 2.371 70 D HA 0.065 4.705 4.640 0.001 0.000 0.221 70 D C 1.719 178.032 176.300 0.021 0.000 0.986 70 D CA 0.865 54.877 54.000 0.021 0.000 0.899 70 D CB -0.426 40.388 40.800 0.023 0.000 0.902 70 D HN 0.432 nan 8.370 nan 0.000 0.530 71 G N -0.363 108.451 108.800 0.024 0.000 2.175 71 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 71 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 71 G C 0.145 175.060 174.900 0.026 0.000 0.982 71 G CA 0.131 45.244 45.100 0.022 0.000 0.641 71 G HN 0.484 nan 8.290 nan 0.000 0.527 72 K N 0.960 121.379 120.400 0.032 0.000 2.185 72 K HA 0.577 4.897 4.320 0.001 0.000 0.271 72 K C -0.050 176.580 176.600 0.050 0.000 1.013 72 K CA 0.076 56.385 56.287 0.036 0.000 0.943 72 K CB 1.026 33.547 32.500 0.036 0.000 0.998 72 K HN 0.094 nan 8.250 nan 0.000 0.468 73 T N 2.491 117.075 114.554 0.050 0.000 2.855 73 T HA 0.406 4.757 4.350 0.001 0.000 0.281 73 T C -0.310 174.440 174.700 0.084 0.000 1.007 73 T CA -0.827 61.312 62.100 0.065 0.000 1.009 73 T CB 1.013 69.903 68.868 0.037 0.000 0.983 73 T HN 0.392 nan 8.240 nan 0.000 0.455 74 R N 1.435 122.013 120.500 0.130 0.000 2.854 74 R HA 0.615 4.955 4.340 0.001 0.000 0.271 74 R C 0.101 176.504 176.300 0.172 0.000 0.996 74 R CA -0.971 55.224 56.100 0.158 0.000 0.961 74 R CB 1.293 31.707 30.300 0.191 0.000 1.182 74 R HN 0.620 nan 8.270 nan 0.000 0.479 75 L N -0.014 121.305 121.223 0.160 0.000 4.496 75 L HA -0.260 4.080 4.340 0.001 0.000 0.419 75 L C -0.047 176.847 176.870 0.041 0.000 1.139 75 L CA 0.315 55.220 54.840 0.108 0.000 0.975 75 L CB -1.264 40.907 42.059 0.187 0.000 2.099 75 L HN 0.635 nan 8.230 nan 0.000 0.818 76 Q N 1.132 120.957 119.800 0.041 0.000 2.271 76 Q HA 0.406 4.746 4.340 0.001 0.000 0.273 76 Q C 1.335 177.346 176.000 0.018 0.000 1.051 76 Q CA 1.465 57.276 55.803 0.013 0.000 0.901 76 Q CB 0.943 29.692 28.738 0.019 0.000 1.174 76 Q HN 0.368 nan 8.270 nan 0.000 0.385 77 G N 2.575 111.379 108.800 0.006 0.000 2.184 77 G HA2 -0.246 3.715 3.960 0.001 0.000 0.264 77 G HA3 -0.246 3.715 3.960 0.001 0.000 0.264 77 G C -0.164 174.747 174.900 0.018 0.000 0.975 77 G CA 0.134 45.244 45.100 0.016 0.000 0.642 77 G HN 0.663 nan 8.290 nan 0.000 0.536 78 V N 3.051 122.966 119.914 0.002 0.000 2.405 78 V HA 0.470 4.591 4.120 0.001 0.000 0.264 78 V C 1.245 177.374 176.094 0.059 0.000 1.048 78 V CA 0.362 62.616 62.300 -0.076 0.000 0.966 78 V CB 0.608 32.257 31.823 -0.291 0.000 1.015 78 V HN 0.668 nan 8.190 nan 0.000 0.477 79 T N 2.930 117.497 114.554 0.021 0.000 2.910 79 T HA 0.641 4.992 4.350 0.001 0.000 0.293 79 T C -0.666 174.083 174.700 0.081 0.000 1.015 79 T CA -0.291 61.880 62.100 0.120 0.000 1.094 79 T CB 0.798 69.716 68.868 0.084 0.000 0.968 79 T HN 0.188 nan 8.240 nan 0.000 0.521 80 F N 0.299 120.238 119.950 -0.018 0.000 2.611 80 F HA 0.800 5.328 4.527 0.001 0.000 0.324 80 F C 0.299 176.088 175.800 -0.019 0.000 1.061 80 F CA -0.968 57.033 58.000 0.002 0.000 0.954 80 F CB 2.189 41.188 39.000 -0.002 0.000 1.301 80 F HN 1.044 nan 8.300 nan 0.000 0.482 81 A N 0.932 123.821 122.820 0.114 0.000 2.604 81 A HA 0.561 4.882 4.320 0.001 0.000 0.295 81 A C -2.168 175.349 177.584 -0.112 0.000 1.067 81 A CA -0.592 51.376 52.037 -0.116 0.000 0.683 81 A CB 1.709 20.442 19.000 -0.445 0.000 1.281 81 A HN 0.580 nan 8.150 nan 0.000 0.407 82 D N 1.688 121.994 120.400 -0.157 0.000 2.471 82 D HA 0.547 5.188 4.640 0.001 0.000 0.245 82 D C 0.548 176.740 176.300 -0.181 0.000 1.116 82 D CA 0.280 54.233 54.000 -0.079 0.000 0.853 82 D CB 1.748 42.562 40.800 0.023 0.000 1.123 82 D HN 0.627 nan 8.370 nan 0.000 0.540 83 A N 2.879 125.601 122.820 -0.164 0.000 2.276 83 A HA 0.525 4.846 4.320 0.001 0.000 0.212 83 A C 1.277 178.848 177.584 -0.022 0.000 1.230 83 A CA 0.667 52.629 52.037 -0.125 0.000 0.844 83 A CB -0.727 18.272 19.000 -0.003 0.000 0.860 83 A HN 0.890 nan 8.150 nan 0.000 0.486 84 G N -0.290 108.503 108.800 -0.012 0.000 2.562 84 G HA2 -0.173 3.788 3.960 0.001 0.000 0.250 84 G HA3 -0.173 3.788 3.960 0.001 0.000 0.250 84 G C -0.830 174.096 174.900 0.043 0.000 1.269 84 G CA 0.087 45.198 45.100 0.019 0.000 0.919 84 G HN 0.416 nan 8.290 nan 0.000 0.574 85 D N -0.627 119.800 120.400 0.045 0.000 2.340 85 D HA 0.548 5.189 4.640 0.001 0.000 0.240 85 D C 0.445 176.773 176.300 0.047 0.000 1.001 85 D CA -0.411 53.620 54.000 0.052 0.000 0.888 85 D CB 1.783 42.612 40.800 0.047 0.000 1.310 85 D HN 0.432 nan 8.370 nan 0.000 0.474 86 V N 1.695 121.637 119.914 0.046 0.000 2.655 86 V HA 0.057 4.178 4.120 0.001 0.000 0.300 86 V C 0.757 176.865 176.094 0.024 0.000 1.044 86 V CA -0.184 62.133 62.300 0.028 0.000 1.095 86 V CB 0.340 32.167 31.823 0.007 0.000 0.952 86 V HN 0.360 nan 8.190 nan 0.000 0.485 87 I N 6.507 127.087 120.570 0.017 0.000 2.406 87 I HA 0.180 4.350 4.170 0.001 0.000 0.293 87 I C 0.033 176.156 176.117 0.010 0.000 1.101 87 I CA 0.278 61.587 61.300 0.015 0.000 1.334 87 I CB 0.001 38.008 38.000 0.011 0.000 1.421 87 I HN 0.403 nan 8.210 nan 0.000 0.513 88 L N 8.546 129.782 121.223 0.022 0.000 2.360 88 L HA 0.561 4.902 4.340 0.001 0.000 0.271 88 L C -1.771 175.115 176.870 0.025 0.000 1.057 88 L CA -1.634 53.227 54.840 0.033 0.000 0.803 88 L CB 0.710 42.824 42.059 0.091 0.000 1.207 88 L HN 0.433 nan 8.230 nan 0.000 0.445 89 P HA 0.291 nan 4.420 nan 0.000 0.284 89 P C -1.067 176.244 177.300 0.019 0.000 1.287 89 P CA -0.593 62.512 63.100 0.009 0.000 0.824 89 P CB 1.319 33.014 31.700 -0.007 0.000 1.180 90 S N -0.133 115.569 115.700 0.003 0.000 2.537 90 S HA 0.388 4.859 4.470 0.001 0.000 0.275 90 S C 0.718 175.316 174.600 -0.003 0.000 1.272 90 S CA -0.434 57.761 58.200 -0.008 0.000 1.050 90 S CB -0.393 62.799 63.200 -0.014 0.000 0.961 90 S HN 0.520 nan 8.310 nan 0.000 0.496 91 L N 1.037 122.255 121.223 -0.008 0.000 6.706 91 L HA -0.279 4.062 4.340 0.001 0.000 0.053 91 L C 0.133 177.018 176.870 0.025 0.000 1.950 91 L CA 0.524 55.368 54.840 0.006 0.000 1.620 91 L CB -0.884 41.175 42.059 0.000 0.000 2.781 91 L HN 0.617 nan 8.230 nan 0.000 1.068 92 E N -0.623 119.576 120.200 -0.001 0.000 2.183 92 E HA -0.218 4.133 4.350 0.001 0.000 0.196 92 E C -1.595 174.934 176.600 -0.118 0.000 1.364 92 E CA 0.895 57.268 56.400 -0.046 0.000 0.700 92 E CB -1.268 28.404 29.700 -0.045 0.000 1.106 92 E HN 0.559 nan 8.360 nan 0.000 0.347 93 P HA -0.264 nan 4.420 nan 0.000 0.216 93 P C 1.579 178.289 177.300 -0.984 0.000 1.153 93 P CA 1.491 64.338 63.100 -0.422 0.000 0.858 93 P CB 0.189 31.731 31.700 -0.264 0.000 0.789 94 Q N -0.727 118.647 119.800 -0.711 0.000 2.084 94 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 94 Q C 2.269 178.036 176.000 -0.388 0.000 0.978 94 Q CA 1.056 56.489 55.803 -0.617 0.000 0.844 94 Q CB -0.513 28.026 28.738 -0.332 0.000 0.898 94 Q HN 0.096 nan 8.270 nan 0.000 0.426 95 L N 0.311 121.371 121.223 -0.273 0.000 2.056 95 L HA -0.035 4.306 4.340 0.001 0.000 0.207 95 L C 2.132 178.888 176.870 -0.189 0.000 1.078 95 L CA 2.088 56.822 54.840 -0.176 0.000 0.749 95 L CB -0.832 41.159 42.059 -0.114 0.000 0.901 95 L HN 0.209 nan 8.230 nan 0.000 0.433 96 A N -1.035 121.639 122.820 -0.244 0.000 1.883 96 A HA -0.276 4.044 4.320 0.001 0.000 0.217 96 A C 2.147 179.587 177.584 -0.241 0.000 1.186 96 A CA 1.986 53.888 52.037 -0.226 0.000 0.624 96 A CB -1.209 17.638 19.000 -0.254 0.000 0.822 96 A HN 0.730 nan 8.150 nan 0.000 0.444 97 H N -0.552 118.286 119.070 -0.385 0.000 2.319 97 H HA -0.150 4.406 4.556 0.001 0.000 0.297 97 H C 1.665 176.784 175.328 -0.348 0.000 1.097 97 H CA 0.988 56.774 56.048 -0.437 0.000 1.285 97 H CB -0.014 29.439 29.762 -0.515 0.000 1.368 97 H HN 0.444 nan 8.280 nan 0.000 0.495 98 D N 0.232 120.545 120.400 -0.146 0.000 2.117 98 D HA -0.108 4.533 4.640 0.001 0.000 0.197 98 D C 2.306 178.532 176.300 -0.124 0.000 0.987 98 D CA 0.643 54.559 54.000 -0.140 0.000 0.829 98 D CB -0.093 40.638 40.800 -0.116 0.000 0.961 98 D HN 0.246 nan 8.370 nan 0.000 0.460 99 R N 0.479 120.910 120.500 -0.114 0.000 2.083 99 R HA -0.083 4.258 4.340 0.001 0.000 0.237 99 R C 2.584 178.827 176.300 -0.095 0.000 1.137 99 R CA 0.573 56.621 56.100 -0.087 0.000 0.951 99 R CB -0.858 29.399 30.300 -0.073 0.000 0.851 99 R HN 0.331 nan 8.270 nan 0.000 0.434 100 I N 0.356 120.846 120.570 -0.133 0.000 2.179 100 I HA -0.260 3.911 4.170 0.001 0.000 0.242 100 I C 2.249 178.262 176.117 -0.174 0.000 1.088 100 I CA 1.576 62.783 61.300 -0.156 0.000 1.357 100 I CB -0.583 37.288 38.000 -0.215 0.000 1.051 100 I HN 0.146 nan 8.210 nan 0.000 0.409 101 T N -0.211 114.223 114.554 -0.201 0.000 2.684 101 T HA -0.230 4.120 4.350 0.001 0.000 0.267 101 T C 1.809 176.429 174.700 -0.133 0.000 1.036 101 T CA 1.752 63.734 62.100 -0.196 0.000 1.148 101 T CB -0.232 68.506 68.868 -0.217 0.000 0.863 101 T HN 0.283 nan 8.240 nan 0.000 0.436 102 E N 1.523 121.660 120.200 -0.104 0.000 2.077 102 E HA -0.012 4.339 4.350 0.001 0.000 0.193 102 E C 2.232 178.809 176.600 -0.038 0.000 0.989 102 E CA 1.409 57.768 56.400 -0.069 0.000 0.800 102 E CB -0.637 29.030 29.700 -0.056 0.000 0.746 102 E HN 0.416 nan 8.360 nan 0.000 0.452 103 A N 0.862 123.666 122.820 -0.026 0.000 1.902 103 A HA -0.059 4.261 4.320 0.001 0.000 0.217 103 A C 2.462 180.082 177.584 0.060 0.000 1.181 103 A CA 2.211 54.263 52.037 0.026 0.000 0.623 103 A CB -1.092 17.926 19.000 0.030 0.000 0.818 103 A HN 0.391 nan 8.150 nan 0.000 0.443 104 A N -0.260 122.565 122.820 0.007 0.000 1.883 104 A HA -0.191 4.129 4.320 0.001 0.000 0.217 104 A C 2.278 179.889 177.584 0.046 0.000 1.186 104 A CA 1.549 53.617 52.037 0.050 0.000 0.624 104 A CB -0.506 18.386 19.000 -0.180 0.000 0.822 104 A HN 0.512 nan 8.150 nan 0.000 0.444 105 R N -0.576 119.893 120.500 -0.051 0.000 2.081 105 R HA -0.164 4.176 4.340 0.001 0.000 0.235 105 R C 2.448 178.720 176.300 -0.046 0.000 1.131 105 R CA 1.756 57.802 56.100 -0.090 0.000 0.960 105 R CB -0.491 29.750 30.300 -0.099 0.000 0.856 105 R HN 0.738 nan 8.270 nan 0.000 0.436 106 Q N 0.072 119.868 119.800 -0.007 0.000 2.096 106 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 106 Q C 2.239 178.259 176.000 0.032 0.000 0.982 106 Q CA 1.558 57.364 55.803 0.004 0.000 0.850 106 Q CB -0.148 28.615 28.738 0.042 0.000 0.901 106 Q HN 0.135 nan 8.270 nan 0.000 0.422 107 V N 0.877 120.875 119.914 0.140 0.000 2.358 107 V HA -0.230 3.890 4.120 0.001 0.000 0.246 107 V C 2.280 178.450 176.094 0.128 0.000 1.047 107 V CA 1.544 63.996 62.300 0.253 0.000 1.035 107 V CB -0.524 31.505 31.823 0.344 0.000 0.658 107 V HN 0.303 nan 8.190 nan 0.000 0.452 108 R N 0.290 120.835 120.500 0.075 0.000 2.105 108 R HA -0.136 4.205 4.340 0.001 0.000 0.239 108 R C 2.248 178.508 176.300 -0.067 0.000 1.135 108 R CA 1.609 57.705 56.100 -0.006 0.000 0.967 108 R CB -0.848 29.372 30.300 -0.133 0.000 0.861 108 R HN 0.585 nan 8.270 nan 0.000 0.442 109 G N -0.147 108.591 108.800 -0.104 0.000 2.848 109 G HA2 -0.149 3.812 3.960 0.001 0.000 0.208 109 G HA3 -0.149 3.812 3.960 0.001 0.000 0.208 109 G C 1.198 175.963 174.900 -0.225 0.000 1.152 109 G CA -0.077 44.938 45.100 -0.141 0.000 0.789 109 G HN 0.281 nan 8.290 nan 0.000 0.531 110 R N -1.003 119.305 120.500 -0.320 0.000 2.509 110 R HA 0.283 4.623 4.340 0.001 0.000 0.297 110 R C 0.293 176.345 176.300 -0.413 0.000 0.951 110 R CA 0.104 55.831 56.100 -0.622 0.000 1.103 110 R CB 0.347 29.776 30.300 -1.453 0.000 1.283 110 R HN 0.445 nan 8.270 nan 0.000 0.534 111 C N -2.755 116.477 119.300 -0.112 0.000 3.318 111 C HA 0.532 4.992 4.460 0.001 0.000 0.329 111 C C 1.074 176.092 174.990 0.046 0.000 1.449 111 C CA -1.028 58.024 59.018 0.056 0.000 1.397 111 C CB 2.181 30.043 27.740 0.203 0.000 1.810 111 C HN 0.314 nan 8.230 nan 0.000 0.449 112 R N 0.071 120.625 120.500 0.090 0.000 2.105 112 R HA 0.438 4.779 4.340 0.001 0.000 0.214 112 R C -0.355 175.999 176.300 0.089 0.000 1.091 112 R CA 1.014 57.166 56.100 0.087 0.000 1.007 112 R CB 0.168 30.547 30.300 0.131 0.000 0.912 112 R HN 0.695 nan 8.270 nan 0.000 0.450 113 V N 4.024 124.014 119.914 0.126 0.000 2.409 113 V HA 0.413 4.534 4.120 0.001 0.000 0.290 113 V C -2.510 173.598 176.094 0.023 0.000 1.017 113 V CA -1.910 60.448 62.300 0.097 0.000 0.841 113 V CB 1.688 33.610 31.823 0.164 0.000 1.003 113 V HN 0.240 nan 8.190 nan 0.000 0.426 114 P HA 0.412 nan 4.420 nan 0.000 0.288 114 P C -1.000 175.975 177.300 -0.542 0.000 1.267 114 P CA -0.384 62.549 63.100 -0.278 0.000 0.815 114 P CB 2.307 33.838 31.700 -0.282 0.000 0.989 115 V N 4.609 124.194 119.914 -0.549 0.000 2.378 115 V HA 0.357 4.477 4.120 0.001 0.000 0.288 115 V C -0.163 175.623 176.094 -0.513 0.000 1.016 115 V CA -0.397 61.618 62.300 -0.474 0.000 0.840 115 V CB 0.569 32.213 31.823 -0.298 0.000 0.994 115 V HN 0.376 nan 8.190 nan 0.000 0.431 116 F N 5.202 125.148 119.950 -0.007 0.000 2.415 116 F HA 0.590 5.118 4.527 0.001 0.000 0.348 116 F C 0.097 175.881 175.800 -0.027 0.000 1.119 116 F CA -0.772 57.235 58.000 0.012 0.000 1.069 116 F CB 1.298 40.361 39.000 0.106 0.000 1.124 116 F HN 0.211 nan 8.300 nan 0.000 0.472 117 L N 4.091 125.391 121.223 0.128 0.000 2.277 117 L HA 0.535 4.876 4.340 0.001 0.000 0.284 117 L C 0.634 177.565 176.870 0.101 0.000 1.028 117 L CA -0.559 54.319 54.840 0.064 0.000 0.835 117 L CB 0.786 42.840 42.059 -0.008 0.000 1.215 117 L HN 0.770 nan 8.230 nan 0.000 0.425 118 G N 1.429 110.290 108.800 0.102 0.000 2.588 118 G HA2 0.640 4.601 3.960 0.001 0.000 0.281 118 G HA3 0.640 4.601 3.960 0.001 0.000 0.281 118 G C 0.080 175.035 174.900 0.091 0.000 1.236 118 G CA 0.000 45.161 45.100 0.102 0.000 0.969 118 G HN 0.917 nan 8.290 nan 0.000 0.504 119 G N -0.576 108.280 108.800 0.092 0.000 2.719 119 G HA2 0.297 4.258 3.960 0.001 0.000 0.686 119 G HA3 0.297 4.258 3.960 0.001 0.000 0.686 119 G C -0.358 174.623 174.900 0.136 0.000 1.201 119 G CA 0.180 45.359 45.100 0.132 0.000 0.768 119 G HN 1.258 nan 8.290 nan 0.000 0.629 120 D N -0.559 119.951 120.400 0.184 0.000 2.384 120 D HA 0.267 4.908 4.640 0.001 0.000 0.244 120 D C 1.209 177.638 176.300 0.215 0.000 1.251 120 D CA 0.007 54.114 54.000 0.178 0.000 0.961 120 D CB 0.362 41.271 40.800 0.181 0.000 1.116 120 D HN 0.636 nan 8.370 nan 0.000 0.484 121 H N -1.446 117.698 119.070 0.123 0.000 2.545 121 H HA -0.097 4.459 4.556 0.001 0.000 0.282 121 H C 1.794 177.142 175.328 0.033 0.000 1.020 121 H CA 0.836 56.938 56.048 0.089 0.000 1.243 121 H CB 0.343 30.166 29.762 0.101 0.000 1.377 121 H HN 0.467 nan 8.280 nan 0.000 0.581 122 S N -0.013 115.828 115.700 0.234 0.000 2.419 122 S HA -0.154 4.317 4.470 0.001 0.000 0.233 122 S C 2.299 176.927 174.600 0.047 0.000 1.016 122 S CA 1.025 59.315 58.200 0.150 0.000 0.974 122 S CB -0.876 62.492 63.200 0.281 0.000 0.786 122 S HN 0.390 nan 8.310 nan 0.000 0.492 123 V N -0.074 119.873 119.914 0.055 0.000 2.594 123 V HA -0.076 4.045 4.120 0.001 0.000 0.253 123 V C 2.213 178.256 176.094 -0.084 0.000 1.069 123 V CA 1.986 64.244 62.300 -0.070 0.000 1.082 123 V CB -1.575 30.241 31.823 -0.012 0.000 0.680 123 V HN 0.476 nan 8.190 nan 0.000 0.469 124 S N -0.210 115.492 115.700 0.004 0.000 2.419 124 S HA -0.164 4.306 4.470 0.001 0.000 0.235 124 S C 1.633 176.142 174.600 -0.152 0.000 1.019 124 S CA 1.945 60.124 58.200 -0.036 0.000 0.982 124 S CB -0.598 62.573 63.200 -0.048 0.000 0.789 124 S HN 0.896 nan 8.310 nan 0.000 0.490 125 Y N 3.838 123.953 120.300 -0.310 0.000 2.070 125 Y HA -0.033 4.517 4.550 0.001 0.000 0.279 125 Y C -1.008 174.717 175.900 -0.292 0.000 1.134 125 Y CA 0.933 58.847 58.100 -0.310 0.000 1.113 125 Y CB -1.632 36.638 38.460 -0.318 0.000 0.981 125 Y HN 0.170 nan 8.280 nan 0.000 0.487 126 P HA -0.160 nan 4.420 nan 0.000 0.222 126 P C 1.821 178.865 177.300 -0.427 0.000 1.147 126 P CA 1.221 63.883 63.100 -0.731 0.000 0.790 126 P CB -0.003 31.330 31.700 -0.612 0.000 0.780 127 L N -0.563 120.451 121.223 -0.348 0.000 2.027 127 L HA -0.048 4.293 4.340 0.001 0.000 0.206 127 L C 2.707 179.495 176.870 -0.136 0.000 1.074 127 L CA 1.512 56.152 54.840 -0.332 0.000 0.745 127 L CB -1.714 40.133 42.059 -0.353 0.000 0.898 127 L HN -0.103 nan 8.230 nan 0.000 0.433 128 L N -1.177 119.918 121.223 -0.212 0.000 2.201 128 L HA -0.171 4.169 4.340 0.001 0.000 0.212 128 L C 2.531 179.418 176.870 0.029 0.000 1.105 128 L CA 0.717 55.445 54.840 -0.186 0.000 0.775 128 L CB -0.361 41.537 42.059 -0.269 0.000 0.913 128 L HN 0.231 nan 8.230 nan 0.000 0.440 129 R N -0.072 120.373 120.500 -0.091 0.000 2.241 129 R HA -0.102 4.238 4.340 0.001 0.000 0.224 129 R C 2.087 178.361 176.300 -0.044 0.000 1.101 129 R CA 1.017 57.064 56.100 -0.088 0.000 0.995 129 R CB -0.320 29.839 30.300 -0.235 0.000 0.870 129 R HN 0.312 nan 8.270 nan 0.000 0.463 130 A N -0.040 122.770 122.820 -0.018 0.000 2.235 130 A HA -0.011 4.309 4.320 0.001 0.000 0.208 130 A C 0.721 178.133 177.584 -0.286 0.000 1.172 130 A CA 0.587 52.537 52.037 -0.146 0.000 0.786 130 A CB -0.038 18.836 19.000 -0.210 0.000 0.804 130 A HN 0.180 nan 8.150 nan 0.000 0.479 131 F N -1.267 118.650 119.950 -0.054 0.000 2.708 131 F HA 0.407 4.935 4.527 0.001 0.000 0.300 131 F C 1.849 177.635 175.800 -0.022 0.000 1.118 131 F CA -0.179 57.810 58.000 -0.018 0.000 1.307 131 F CB -0.088 38.898 39.000 -0.024 0.000 0.986 131 F HN 0.185 nan 8.300 nan 0.000 0.522 132 A N 0.155 123.023 122.820 0.080 0.000 2.125 132 A HA -0.171 4.150 4.320 0.001 0.000 0.219 132 A C 1.713 179.321 177.584 0.040 0.000 1.156 132 A CA 1.830 53.898 52.037 0.052 0.000 0.671 132 A CB -0.563 18.448 19.000 0.017 0.000 0.794 132 A HN 0.397 nan 8.150 nan 0.000 0.459 133 D N -0.935 119.481 120.400 0.027 0.000 2.342 133 D HA 0.154 4.795 4.640 0.001 0.000 0.221 133 D C -0.117 176.208 176.300 0.042 0.000 1.101 133 D CA -0.091 53.919 54.000 0.018 0.000 0.837 133 D CB -0.401 40.392 40.800 -0.012 0.000 0.938 133 D HN 0.088 nan 8.370 nan 0.000 0.508 134 V N 2.884 122.848 119.914 0.083 0.000 2.364 134 V HA 0.315 4.436 4.120 0.001 0.000 0.272 134 V C -2.075 174.069 176.094 0.083 0.000 1.036 134 V CA -1.620 60.742 62.300 0.104 0.000 0.880 134 V CB 1.439 33.375 31.823 0.188 0.000 0.991 134 V HN 0.077 nan 8.190 nan 0.000 0.460 135 P HA 0.137 nan 4.420 nan 0.000 0.271 135 P C -0.336 177.006 177.300 0.070 0.000 1.216 135 P CA 0.098 63.231 63.100 0.056 0.000 0.771 135 P CB 0.544 32.271 31.700 0.045 0.000 0.864 136 D N -0.287 120.145 120.400 0.053 0.000 2.697 136 D HA -0.190 4.451 4.640 0.001 0.000 0.235 136 D C 0.203 176.549 176.300 0.076 0.000 1.167 136 D CA 0.649 54.678 54.000 0.048 0.000 0.656 136 D CB -1.011 39.852 40.800 0.105 0.000 1.025 136 D HN 0.304 nan 8.370 nan 0.000 0.419 137 L N 1.952 123.195 121.223 0.033 0.000 2.462 137 L HA 0.083 4.423 4.340 0.001 0.000 0.272 137 L C 0.304 177.153 176.870 -0.035 0.000 1.166 137 L CA 0.503 55.374 54.840 0.052 0.000 0.880 137 L CB 0.434 42.517 42.059 0.041 0.000 1.142 137 L HN 0.114 nan 8.230 nan 0.000 0.473 138 H N 4.178 123.254 119.070 0.009 0.000 2.492 138 H HA 0.525 5.082 4.556 0.001 0.000 0.345 138 H C -1.000 174.314 175.328 -0.024 0.000 1.136 138 H CA -0.846 55.207 56.048 0.007 0.000 1.202 138 H CB 2.042 31.819 29.762 0.024 0.000 1.524 138 H HN 0.386 nan 8.280 nan 0.000 0.506 139 V N 3.731 123.668 119.914 0.039 0.000 2.487 139 V HA 0.131 4.252 4.120 0.001 0.000 0.298 139 V C -0.085 175.999 176.094 -0.017 0.000 1.028 139 V CA -0.745 61.573 62.300 0.030 0.000 0.860 139 V CB 1.923 33.739 31.823 -0.012 0.000 0.991 139 V HN 0.440 nan 8.190 nan 0.000 0.427 140 V N 5.606 125.563 119.914 0.072 0.000 2.311 140 V HA 0.382 4.502 4.120 0.001 0.000 0.275 140 V C 0.055 176.223 176.094 0.123 0.000 1.022 140 V CA -0.303 62.063 62.300 0.110 0.000 0.830 140 V CB 1.306 33.299 31.823 0.285 0.000 1.012 140 V HN 0.946 nan 8.190 nan 0.000 0.452 141 Q N 5.847 125.631 119.800 -0.027 0.000 2.333 141 Q HA 0.564 4.905 4.340 0.001 0.000 0.265 141 Q C -1.542 174.446 176.000 -0.021 0.000 0.989 141 Q CA -0.677 55.110 55.803 -0.027 0.000 0.842 141 Q CB 1.574 30.143 28.738 -0.282 0.000 1.262 141 Q HN 0.685 nan 8.270 nan 0.000 0.451 142 L N 4.083 125.312 121.223 0.009 0.000 2.264 142 L HA 0.554 4.895 4.340 0.001 0.000 0.289 142 L C -0.465 176.401 176.870 -0.006 0.000 1.044 142 L CA -0.303 54.491 54.840 -0.077 0.000 0.807 142 L CB 1.077 43.025 42.059 -0.186 0.000 1.192 142 L HN 0.732 nan 8.230 nan 0.000 0.425 143 D N 1.268 121.659 120.400 -0.015 0.000 2.685 143 D HA 0.278 4.918 4.640 0.001 0.000 0.236 143 D C -0.094 176.212 176.300 0.010 0.000 1.233 143 D CA -0.311 53.738 54.000 0.081 0.000 0.760 143 D CB 2.106 43.031 40.800 0.209 0.000 1.410 143 D HN 0.425 nan 8.370 nan 0.000 0.439 144 A N 1.537 124.346 122.820 -0.018 0.000 2.123 144 A HA 0.135 4.455 4.320 0.001 0.000 0.214 144 A C 0.227 177.548 177.584 -0.439 0.000 1.152 144 A CA 1.036 52.922 52.037 -0.252 0.000 0.728 144 A CB -0.251 18.517 19.000 -0.387 0.000 0.814 144 A HN 0.541 nan 8.150 nan 0.000 0.464 145 H N -2.738 116.352 119.070 0.033 0.000 2.621 145 H HA 0.497 5.054 4.556 0.001 0.000 0.360 145 H C 0.472 175.837 175.328 0.063 0.000 1.163 145 H CA -0.791 55.249 56.048 -0.014 0.000 1.194 145 H CB 1.351 31.102 29.762 -0.017 0.000 1.649 145 H HN 0.016 nan 8.280 nan 0.000 0.532 146 L N 0.582 121.919 121.223 0.189 0.000 2.109 146 L HA 0.003 4.344 4.340 0.001 0.000 0.207 146 L C -0.002 177.006 176.870 0.229 0.000 1.086 146 L CA 1.222 56.170 54.840 0.180 0.000 0.760 146 L CB -0.372 41.818 42.059 0.219 0.000 0.910 146 L HN 0.741 nan 8.230 nan 0.000 0.437 147 D N -0.794 119.745 120.400 0.231 0.000 2.689 147 D HA -0.298 4.343 4.640 0.001 0.000 0.237 147 D C 0.039 176.547 176.300 0.348 0.000 1.148 147 D CA 0.831 54.963 54.000 0.221 0.000 0.656 147 D CB -1.495 39.408 40.800 0.171 0.000 1.050 147 D HN 0.351 nan 8.370 nan 0.000 0.426 148 F N 0.173 120.186 119.950 0.104 0.000 2.791 148 F HA 0.132 4.660 4.527 0.001 0.000 0.316 148 F C 0.597 176.416 175.800 0.033 0.000 1.134 148 F CA -0.063 57.993 58.000 0.093 0.000 1.222 148 F CB 0.767 39.831 39.000 0.108 0.000 1.034 148 F HN -0.282 nan 8.300 nan 0.000 0.516 149 T N 0.610 115.173 114.554 0.015 0.000 2.919 149 T HA 0.007 4.358 4.350 0.001 0.000 0.302 149 T C 0.919 175.518 174.700 -0.168 0.000 1.031 149 T CA 0.164 62.230 62.100 -0.057 0.000 1.127 149 T CB 1.286 70.137 68.868 -0.028 0.000 0.952 149 T HN 0.248 nan 8.240 nan 0.000 0.540 150 D N 1.889 122.187 120.400 -0.171 0.000 2.107 150 D HA -0.008 4.633 4.640 0.001 0.000 0.204 150 D C 0.413 176.591 176.300 -0.203 0.000 0.978 150 D CA 1.069 54.941 54.000 -0.213 0.000 0.852 150 D CB 0.314 41.007 40.800 -0.179 0.000 1.008 150 D HN 0.493 nan 8.370 nan 0.000 0.458 151 T N -0.042 114.419 114.554 -0.155 0.000 2.861 151 T HA 0.539 4.890 4.350 0.001 0.000 0.287 151 T C -0.705 173.933 174.700 -0.105 0.000 1.003 151 T CA -0.717 61.291 62.100 -0.152 0.000 0.977 151 T CB 2.334 71.116 68.868 -0.143 0.000 0.996 151 T HN -0.009 nan 8.240 nan 0.000 0.448 152 R N 2.285 122.727 120.500 -0.098 0.000 2.564 152 R HA 0.319 4.660 4.340 0.001 0.000 0.284 152 R C -0.734 175.534 176.300 -0.053 0.000 1.031 152 R CA -0.510 55.552 56.100 -0.063 0.000 0.904 152 R CB 0.652 30.923 30.300 -0.049 0.000 1.199 152 R HN 0.849 nan 8.270 nan 0.000 0.443 153 N N 3.401 122.077 118.700 -0.041 0.000 2.714 153 N HA -0.212 4.529 4.740 0.001 0.000 0.252 153 N C -1.135 174.354 175.510 -0.035 0.000 1.014 153 N CA 1.374 54.407 53.050 -0.029 0.000 0.735 153 N CB -0.718 37.761 38.487 -0.014 0.000 0.924 153 N HN 0.819 nan 8.380 nan 0.000 0.540 154 D N -2.190 118.179 120.400 -0.053 0.000 2.772 154 D HA -0.206 4.435 4.640 0.001 0.000 0.233 154 D C -0.169 176.079 176.300 -0.086 0.000 1.143 154 D CA 1.878 55.840 54.000 -0.063 0.000 0.700 154 D CB -1.033 39.743 40.800 -0.040 0.000 1.076 154 D HN 0.588 nan 8.370 nan 0.000 0.430 155 T N -1.536 112.943 114.554 -0.125 0.000 2.853 155 T HA 0.304 4.655 4.350 0.001 0.000 0.311 155 T C 0.341 174.845 174.700 -0.328 0.000 1.307 155 T CA -0.623 61.357 62.100 -0.200 0.000 1.019 155 T CB 1.760 70.582 68.868 -0.076 0.000 1.264 155 T HN -0.173 nan 8.240 nan 0.000 0.497 156 K N 1.379 121.377 120.400 -0.669 0.000 2.354 156 K HA 0.137 4.458 4.320 0.001 0.000 0.194 156 K C 0.412 176.661 176.600 -0.586 0.000 1.038 156 K CA 0.193 56.013 56.287 -0.778 0.000 1.052 156 K CB 0.464 32.248 32.500 -1.193 0.000 0.861 156 K HN 0.688 nan 8.250 nan 0.000 0.535 157 W N 2.641 123.965 121.300 0.040 0.000 3.223 157 W HA 0.104 4.765 4.660 0.001 0.000 0.389 157 W C 0.773 177.362 176.519 0.117 0.000 1.118 157 W CA -0.794 56.619 57.345 0.113 0.000 1.902 157 W CB -0.014 29.611 29.460 0.275 0.000 1.094 157 W HN -0.146 nan 8.180 nan 0.000 0.666 158 S N 1.395 117.201 115.700 0.178 0.000 2.608 158 S HA -0.033 4.438 4.470 0.001 0.000 0.261 158 S C 1.382 176.059 174.600 0.128 0.000 1.314 158 S CA -0.176 58.113 58.200 0.148 0.000 0.992 158 S CB 0.706 63.942 63.200 0.060 0.000 0.935 158 S HN 0.349 nan 8.310 nan 0.000 0.564 159 N N 0.758 119.536 118.700 0.130 0.000 2.609 159 N HA -0.060 4.680 4.740 0.001 0.000 0.190 159 N C 0.770 176.303 175.510 0.039 0.000 1.157 159 N CA 0.712 53.832 53.050 0.117 0.000 0.918 159 N CB -0.710 37.872 38.487 0.158 0.000 0.978 159 N HN 0.460 nan 8.380 nan 0.000 0.448 160 S N -0.816 114.890 115.700 0.010 0.000 2.548 160 S HA 0.146 4.617 4.470 0.001 0.000 0.215 160 S C 0.927 175.515 174.600 -0.020 0.000 0.976 160 S CA -0.160 58.033 58.200 -0.011 0.000 0.908 160 S CB 0.186 63.372 63.200 -0.023 0.000 0.781 160 S HN 0.391 nan 8.310 nan 0.000 0.519 161 S N 1.404 117.071 115.700 -0.055 0.000 2.603 161 S HA 0.157 4.628 4.470 0.001 0.000 0.232 161 S C -1.343 173.150 174.600 -0.178 0.000 1.016 161 S CA -0.486 57.644 58.200 -0.117 0.000 0.976 161 S CB 0.015 63.120 63.200 -0.157 0.000 0.921 161 S HN 0.391 nan 8.310 nan 0.000 0.516 162 P HA -0.176 nan 4.420 nan 0.000 0.215 162 P C 0.908 177.978 177.300 -0.383 0.000 1.163 162 P CA 1.504 64.395 63.100 -0.348 0.000 0.894 162 P CB -0.251 31.128 31.700 -0.536 0.000 0.791 163 F N -0.581 119.363 119.950 -0.010 0.000 2.325 163 F HA -0.025 4.502 4.527 0.001 0.000 0.299 163 F C 2.898 178.759 175.800 0.102 0.000 1.090 163 F CA 0.527 58.596 58.000 0.116 0.000 1.392 163 F CB -0.710 38.425 39.000 0.225 0.000 1.053 163 F HN -0.164 nan 8.300 nan 0.000 0.521 164 R N 0.960 121.412 120.500 -0.080 0.000 2.062 164 R HA -0.037 4.304 4.340 0.001 0.000 0.231 164 R C 2.264 178.343 176.300 -0.370 0.000 1.136 164 R CA 1.298 57.025 56.100 -0.621 0.000 0.948 164 R CB -0.379 29.504 30.300 -0.695 0.000 0.845 164 R HN -0.093 nan 8.270 nan 0.000 0.430 165 R N 0.256 120.511 120.500 -0.408 0.000 2.105 165 R HA -0.023 4.318 4.340 0.001 0.000 0.239 165 R C 2.078 178.110 176.300 -0.447 0.000 1.135 165 R CA 1.533 57.261 56.100 -0.621 0.000 0.967 165 R CB -0.970 28.594 30.300 -1.227 0.000 0.861 165 R HN 0.375 nan 8.270 nan 0.000 0.442 166 A N 0.236 122.949 122.820 -0.177 0.000 1.898 166 A HA -0.151 4.170 4.320 0.001 0.000 0.216 166 A C 2.637 180.290 177.584 0.116 0.000 1.181 166 A CA 1.449 53.565 52.037 0.130 0.000 0.620 166 A CB -0.855 18.234 19.000 0.148 0.000 0.819 166 A HN 0.386 nan 8.150 nan 0.000 0.442 167 C N 0.366 119.745 119.300 0.132 0.000 2.429 167 C HA -0.099 4.362 4.460 0.001 0.000 0.277 167 C C 2.618 177.661 174.990 0.088 0.000 1.262 167 C CA 1.202 60.321 59.018 0.169 0.000 1.733 167 C CB -1.234 26.710 27.740 0.341 0.000 2.010 167 C HN 0.833 nan 8.230 nan 0.000 0.483 168 E N 1.070 121.280 120.200 0.016 0.000 2.418 168 E HA 0.024 4.374 4.350 0.001 0.000 0.197 168 E C 1.676 178.296 176.600 0.033 0.000 1.026 168 E CA 1.167 57.567 56.400 0.001 0.000 0.862 168 E CB -0.133 29.532 29.700 -0.060 0.000 0.799 168 E HN 0.622 nan 8.360 nan 0.000 0.518 169 A N 1.074 123.935 122.820 0.069 0.000 2.197 169 A HA 0.288 4.609 4.320 0.001 0.000 0.210 169 A C 0.934 178.572 177.584 0.090 0.000 1.180 169 A CA -0.156 51.947 52.037 0.109 0.000 0.846 169 A CB 0.381 19.517 19.000 0.227 0.000 0.884 169 A HN 0.164 nan 8.150 nan 0.000 0.487 170 L N 0.827 122.102 121.223 0.087 0.000 2.470 170 L HA 0.305 4.646 4.340 0.001 0.000 0.253 170 L C -1.993 174.916 176.870 0.065 0.000 1.163 170 L CA -1.573 53.310 54.840 0.071 0.000 0.932 170 L CB 1.914 44.018 42.059 0.075 0.000 1.213 170 L HN 0.036 nan 8.230 nan 0.000 0.485 171 P HA -0.149 nan 4.420 nan 0.000 0.225 171 P C 0.807 178.132 177.300 0.042 0.000 1.148 171 P CA 1.069 64.198 63.100 0.048 0.000 0.779 171 P CB 0.068 31.791 31.700 0.037 0.000 0.780 172 N N 0.183 118.907 118.700 0.039 0.000 2.512 172 N HA -0.088 4.652 4.740 0.001 0.000 0.183 172 N C 0.731 176.251 175.510 0.018 0.000 1.073 172 N CA 0.136 53.204 53.050 0.031 0.000 0.911 172 N CB -0.781 37.730 38.487 0.040 0.000 0.964 172 N HN 0.246 nan 8.380 nan 0.000 0.447 173 L N 2.551 123.790 121.223 0.026 0.000 2.375 173 L HA 0.118 4.459 4.340 0.001 0.000 0.276 173 L C 1.216 178.086 176.870 -0.001 0.000 1.162 173 L CA -0.418 54.423 54.840 0.002 0.000 0.991 173 L CB 0.646 42.727 42.059 0.036 0.000 1.315 173 L HN -0.016 nan 8.230 nan 0.000 0.431 174 V N 0.988 120.855 119.914 -0.078 0.000 3.461 174 V HA 0.152 4.273 4.120 0.001 0.000 0.267 174 V C 0.579 176.668 176.094 -0.009 0.000 1.186 174 V CA 0.347 62.613 62.300 -0.057 0.000 1.154 174 V CB -0.822 30.937 31.823 -0.107 0.000 0.802 174 V HN 0.804 nan 8.190 nan 0.000 0.474 175 H N -0.720 118.176 119.070 -0.290 0.000 3.121 175 H HA 0.558 5.115 4.556 0.001 0.000 0.337 175 H C -2.057 173.041 175.328 -0.382 0.000 1.198 175 H CA -0.699 55.191 56.048 -0.264 0.000 1.274 175 H CB 2.216 31.854 29.762 -0.206 0.000 1.954 175 H HN 0.229 nan 8.280 nan 0.000 0.531 176 I N 3.255 123.091 120.570 -1.222 0.000 2.533 176 I HA 0.192 4.363 4.170 0.001 0.000 0.290 176 I C -0.385 175.222 176.117 -0.851 0.000 1.056 176 I CA -0.570 60.163 61.300 -0.946 0.000 1.057 176 I CB 2.337 39.680 38.000 -1.094 0.000 1.240 176 I HN 0.446 nan 8.210 nan 0.000 0.423 177 T N 3.584 117.883 114.554 -0.425 0.000 2.809 177 T HA 0.340 4.691 4.350 0.001 0.000 0.296 177 T C -0.186 174.401 174.700 -0.188 0.000 1.015 177 T CA -0.419 61.549 62.100 -0.219 0.000 0.954 177 T CB 1.027 69.886 68.868 -0.015 0.000 0.950 177 T HN 0.464 nan 8.240 nan 0.000 0.450 178 T N 3.341 117.783 114.554 -0.187 0.000 2.767 178 T HA 0.577 4.928 4.350 0.001 0.000 0.284 178 T C -0.137 174.514 174.700 -0.083 0.000 0.973 178 T CA -0.560 61.451 62.100 -0.148 0.000 0.996 178 T CB 1.037 69.812 68.868 -0.156 0.000 0.927 178 T HN 0.315 nan 8.240 nan 0.000 0.456 179 V N 2.027 121.898 119.914 -0.072 0.000 2.588 179 V HA 0.787 4.907 4.120 0.001 0.000 0.304 179 V C 0.948 176.994 176.094 -0.080 0.000 1.042 179 V CA -0.291 61.969 62.300 -0.067 0.000 0.877 179 V CB 1.302 33.082 31.823 -0.072 0.000 0.996 179 V HN 1.151 nan 8.190 nan 0.000 0.425 180 G N 3.764 112.525 108.800 -0.064 0.000 2.192 180 G HA2 -0.154 3.807 3.960 0.001 0.000 0.193 180 G HA3 -0.154 3.807 3.960 0.001 0.000 0.193 180 G C -0.012 174.867 174.900 -0.035 0.000 0.999 180 G CA -0.395 44.661 45.100 -0.073 0.000 0.659 180 G HN 0.587 nan 8.290 nan 0.000 0.503 181 L N 1.342 122.573 121.223 0.013 0.000 2.540 181 L HA 0.453 4.793 4.340 0.001 0.000 0.276 181 L C 1.206 178.163 176.870 0.145 0.000 1.212 181 L CA 0.641 55.544 54.840 0.104 0.000 0.893 181 L CB 0.268 42.452 42.059 0.209 0.000 1.138 181 L HN 0.643 nan 8.230 nan 0.000 0.491 182 R N 2.046 122.654 120.500 0.180 0.000 2.741 182 R HA 0.839 5.180 4.340 0.001 0.000 0.276 182 R C -0.675 175.699 176.300 0.124 0.000 1.028 182 R CA -0.534 55.671 56.100 0.176 0.000 0.865 182 R CB 1.664 31.992 30.300 0.046 0.000 1.268 182 R HN 0.725 nan 8.270 nan 0.000 0.475 183 G N -0.229 108.667 108.800 0.160 0.000 2.357 183 G HA2 0.048 4.008 3.960 0.001 0.000 0.643 183 G HA3 0.048 4.008 3.960 0.001 0.000 0.643 183 G C -0.293 174.725 174.900 0.196 0.000 1.358 183 G CA -0.444 44.703 45.100 0.078 0.000 0.986 183 G HN 0.443 nan 8.290 nan 0.000 0.620 184 L N -0.626 120.661 121.223 0.108 0.000 2.375 184 L HA 0.308 4.649 4.340 0.001 0.000 0.215 184 L C 1.642 178.611 176.870 0.165 0.000 1.108 184 L CA 0.548 55.464 54.840 0.127 0.000 0.830 184 L CB 0.057 42.156 42.059 0.067 0.000 0.959 184 L HN 0.465 nan 8.230 nan 0.000 0.457 185 R N -0.083 120.479 120.500 0.102 0.000 2.599 185 R HA 0.508 4.848 4.340 0.001 0.000 0.295 185 R C -1.814 174.472 176.300 -0.023 0.000 0.963 185 R CA -0.493 55.663 56.100 0.094 0.000 0.883 185 R CB 1.630 31.939 30.300 0.014 0.000 1.171 185 R HN -0.217 nan 8.270 nan 0.000 0.450 186 F N 1.119 121.090 119.950 0.036 0.000 2.578 186 F HA 0.187 4.715 4.527 0.001 0.000 0.311 186 F C -0.041 175.782 175.800 0.038 0.000 1.094 186 F CA -0.927 57.100 58.000 0.045 0.000 0.923 186 F CB 1.867 40.886 39.000 0.032 0.000 1.230 186 F HN 0.376 nan 8.300 nan 0.000 0.450 187 D N 5.405 125.913 120.400 0.181 0.000 2.344 187 D HA 0.125 4.765 4.640 0.001 0.000 0.253 187 D C -1.497 174.885 176.300 0.137 0.000 1.255 187 D CA -1.843 52.229 54.000 0.120 0.000 0.894 187 D CB 1.372 42.222 40.800 0.083 0.000 1.067 187 D HN 0.178 nan 8.370 nan 0.000 0.492 188 P HA -0.199 nan 4.420 nan 0.000 0.216 188 P C 1.155 178.496 177.300 0.068 0.000 1.150 188 P CA 0.807 63.955 63.100 0.080 0.000 0.843 188 P CB 0.529 32.261 31.700 0.052 0.000 0.787 189 E N 0.586 120.819 120.200 0.056 0.000 2.031 189 E HA -0.158 4.192 4.350 0.001 0.000 0.193 189 E C 2.109 178.756 176.600 0.078 0.000 0.994 189 E CA 1.591 58.017 56.400 0.043 0.000 0.800 189 E CB -0.761 28.949 29.700 0.016 0.000 0.752 189 E HN 0.103 nan 8.360 nan 0.000 0.447 190 A N 0.837 123.719 122.820 0.104 0.000 1.883 190 A HA -0.159 4.161 4.320 0.001 0.000 0.217 190 A C 2.650 180.385 177.584 0.251 0.000 1.186 190 A CA 1.892 54.044 52.037 0.193 0.000 0.624 190 A CB -0.901 18.213 19.000 0.189 0.000 0.822 190 A HN 0.202 nan 8.150 nan 0.000 0.444 191 V N -0.198 119.822 119.914 0.177 0.000 2.332 191 V HA -0.277 3.843 4.120 0.001 0.000 0.248 191 V C 3.036 179.174 176.094 0.072 0.000 1.055 191 V CA 2.059 64.433 62.300 0.124 0.000 1.038 191 V CB -1.238 30.645 31.823 0.100 0.000 0.651 191 V HN 0.646 nan 8.190 nan 0.000 0.450 192 A N -0.066 122.796 122.820 0.070 0.000 1.873 192 A HA -0.074 4.247 4.320 0.001 0.000 0.215 192 A C 2.442 180.056 177.584 0.050 0.000 1.186 192 A CA 1.944 54.005 52.037 0.040 0.000 0.616 192 A CB -0.861 18.158 19.000 0.032 0.000 0.823 192 A HN 0.570 nan 8.150 nan 0.000 0.442 193 A N -0.187 122.702 122.820 0.114 0.000 1.940 193 A HA 0.121 4.442 4.320 0.001 0.000 0.219 193 A C 2.452 180.149 177.584 0.188 0.000 1.176 193 A CA 2.188 54.331 52.037 0.175 0.000 0.631 193 A CB -0.890 18.242 19.000 0.221 0.000 0.814 193 A HN 1.016 nan 8.150 nan 0.000 0.446 194 A N -0.271 122.599 122.820 0.083 0.000 1.872 194 A HA -0.099 4.222 4.320 0.001 0.000 0.214 194 A C 2.236 179.619 177.584 -0.335 0.000 1.187 194 A CA 1.317 53.096 52.037 -0.430 0.000 0.614 194 A CB -0.429 18.314 19.000 -0.428 0.000 0.826 194 A HN 0.529 nan 8.150 nan 0.000 0.442 195 R N -0.389 120.027 120.500 -0.140 0.000 2.096 195 R HA -0.062 4.279 4.340 0.001 0.000 0.235 195 R C 2.434 178.679 176.300 -0.092 0.000 1.127 195 R CA 1.073 57.117 56.100 -0.095 0.000 0.968 195 R CB -0.462 29.809 30.300 -0.048 0.000 0.861 195 R HN 0.513 nan 8.270 nan 0.000 0.440 196 A N 1.547 124.319 122.820 -0.080 0.000 1.908 196 A HA -0.176 4.145 4.320 0.001 0.000 0.218 196 A C 1.936 179.468 177.584 -0.087 0.000 1.181 196 A CA 1.251 53.253 52.037 -0.058 0.000 0.627 196 A CB -0.348 18.635 19.000 -0.028 0.000 0.818 196 A HN 0.243 nan 8.150 nan 0.000 0.445 197 R N -1.202 119.188 120.500 -0.184 0.000 2.339 197 R HA 0.161 4.501 4.340 0.001 0.000 0.199 197 R C 1.229 177.443 176.300 -0.142 0.000 1.018 197 R CA 0.512 56.480 56.100 -0.219 0.000 1.036 197 R CB -0.261 29.769 30.300 -0.450 0.000 0.899 197 R HN 0.748 nan 8.270 nan 0.000 0.473 198 G N 1.175 109.915 108.800 -0.099 0.000 2.136 198 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 198 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 198 G C -0.291 174.730 174.900 0.202 0.000 0.989 198 G CA -0.142 44.991 45.100 0.055 0.000 0.682 198 G HN 0.357 nan 8.290 nan 0.000 0.522 199 H N 0.697 119.711 119.070 -0.093 0.000 2.790 199 H HA 0.439 4.995 4.556 0.001 0.000 0.358 199 H C 0.788 176.018 175.328 -0.164 0.000 1.103 199 H CA 0.719 56.586 56.048 -0.302 0.000 1.426 199 H CB 0.572 30.053 29.762 -0.468 0.000 1.424 199 H HN 0.120 nan 8.280 nan 0.000 0.599 200 T N 4.306 118.821 114.554 -0.065 0.000 2.743 200 T HA 0.402 4.753 4.350 0.001 0.000 0.293 200 T C 0.869 175.532 174.700 -0.062 0.000 0.945 200 T CA -0.492 61.620 62.100 0.020 0.000 1.030 200 T CB 0.208 69.151 68.868 0.125 0.000 0.912 200 T HN 0.314 nan 8.240 nan 0.000 0.483 201 I N 4.550 125.094 120.570 -0.043 0.000 2.330 201 I HA 0.426 4.597 4.170 0.001 0.000 0.289 201 I C -0.322 175.769 176.117 -0.043 0.000 1.001 201 I CA -0.604 60.664 61.300 -0.053 0.000 1.193 201 I CB 1.150 39.118 38.000 -0.052 0.000 1.345 201 I HN 0.482 nan 8.210 nan 0.000 0.461 202 I N 8.594 129.140 120.570 -0.040 0.000 2.437 202 I HA 0.325 4.496 4.170 0.001 0.000 0.279 202 I C -2.414 173.683 176.117 -0.033 0.000 1.028 202 I CA -1.909 59.370 61.300 -0.036 0.000 1.142 202 I CB 1.428 39.408 38.000 -0.033 0.000 1.266 202 I HN 0.207 nan 8.210 nan 0.000 0.461 203 P HA 0.113 nan 4.420 nan 0.000 0.272 203 P C 0.722 178.009 177.300 -0.023 0.000 1.230 203 P CA -0.451 62.633 63.100 -0.026 0.000 0.788 203 P CB 0.674 32.341 31.700 -0.055 0.000 0.949 204 M N 1.776 121.368 119.600 -0.014 0.000 2.202 204 M HA -0.183 4.297 4.480 0.001 0.000 0.262 204 M C 1.007 177.296 176.300 -0.017 0.000 1.063 204 M CA 1.859 57.146 55.300 -0.021 0.000 1.097 204 M CB -1.208 31.383 32.600 -0.015 0.000 1.382 204 M HN 0.238 nan 8.290 nan 0.000 0.413 205 D N 0.205 120.596 120.400 -0.015 0.000 2.149 205 D HA -0.180 4.461 4.640 0.001 0.000 0.198 205 D C 1.475 177.764 176.300 -0.018 0.000 0.990 205 D CA 1.673 55.664 54.000 -0.015 0.000 0.839 205 D CB -0.420 40.368 40.800 -0.020 0.000 0.948 205 D HN 0.457 nan 8.370 nan 0.000 0.460 206 D N -0.183 120.203 120.400 -0.023 0.000 2.144 206 D HA -0.089 4.552 4.640 0.001 0.000 0.200 206 D C 2.246 178.534 176.300 -0.020 0.000 0.978 206 D CA 0.310 54.297 54.000 -0.022 0.000 0.833 206 D CB -0.041 40.743 40.800 -0.026 0.000 0.961 206 D HN 0.028 nan 8.370 nan 0.000 0.470 207 V N 0.435 120.335 119.914 -0.023 0.000 2.358 207 V HA -0.229 3.891 4.120 0.001 0.000 0.246 207 V C 2.354 178.440 176.094 -0.014 0.000 1.047 207 V CA 1.910 64.197 62.300 -0.023 0.000 1.035 207 V CB -0.713 31.091 31.823 -0.033 0.000 0.658 207 V HN 0.261 nan 8.190 nan 0.000 0.452 208 T N 0.409 114.956 114.554 -0.010 0.000 2.674 208 T HA -0.144 4.207 4.350 0.001 0.000 0.265 208 T C 2.078 176.776 174.700 -0.004 0.000 1.039 208 T CA 1.677 63.775 62.100 -0.003 0.000 1.150 208 T CB -0.455 68.412 68.868 -0.001 0.000 0.864 208 T HN 0.557 nan 8.240 nan 0.000 0.427 209 A N 0.923 123.739 122.820 -0.007 0.000 1.877 209 A HA -0.003 4.318 4.320 0.001 0.000 0.216 209 A C 1.213 178.793 177.584 -0.006 0.000 1.186 209 A CA 1.586 53.619 52.037 -0.007 0.000 0.620 209 A CB -0.164 18.831 19.000 -0.010 0.000 0.822 209 A HN 0.503 nan 8.150 nan 0.000 0.443 210 D N -1.659 118.736 120.400 -0.009 0.000 2.445 210 D HA 0.166 4.807 4.640 0.001 0.000 0.236 210 D C 0.485 176.779 176.300 -0.010 0.000 1.315 210 D CA -0.505 53.490 54.000 -0.008 0.000 0.924 210 D CB 0.079 40.874 40.800 -0.008 0.000 1.447 210 D HN -0.003 nan 8.370 nan 0.000 0.532 211 L N 2.862 124.080 121.223 -0.009 0.000 2.012 211 L HA -0.066 4.275 4.340 0.001 0.000 0.210 211 L C 1.838 178.701 176.870 -0.011 0.000 1.073 211 L CA 2.476 57.309 54.840 -0.012 0.000 0.748 211 L CB -1.047 41.006 42.059 -0.009 0.000 0.891 211 L HN 0.485 nan 8.230 nan 0.000 0.431 212 A N -0.071 122.744 122.820 -0.008 0.000 1.948 212 A HA -0.191 4.129 4.320 0.001 0.000 0.220 212 A C 2.346 179.924 177.584 -0.009 0.000 1.177 212 A CA 1.807 53.840 52.037 -0.008 0.000 0.636 212 A CB -1.304 17.693 19.000 -0.005 0.000 0.815 212 A HN 0.560 nan 8.150 nan 0.000 0.449 213 G N -0.927 107.867 108.800 -0.010 0.000 2.408 213 G HA2 -0.027 3.934 3.960 0.001 0.000 0.217 213 G HA3 -0.027 3.934 3.960 0.001 0.000 0.217 213 G C 1.465 176.358 174.900 -0.011 0.000 1.150 213 G CA 1.088 46.182 45.100 -0.010 0.000 0.776 213 G HN 0.333 nan 8.290 nan 0.000 0.542 214 V N 1.172 121.078 119.914 -0.013 0.000 2.358 214 V HA -0.106 4.014 4.120 0.001 0.000 0.246 214 V C 2.870 178.956 176.094 -0.012 0.000 1.047 214 V CA 1.288 63.579 62.300 -0.015 0.000 1.035 214 V CB -0.426 31.384 31.823 -0.021 0.000 0.658 214 V HN 0.342 nan 8.190 nan 0.000 0.452 215 L N 0.311 121.526 121.223 -0.014 0.000 2.131 215 L HA -0.117 4.224 4.340 0.001 0.000 0.210 215 L C 2.592 179.455 176.870 -0.012 0.000 1.092 215 L CA 1.394 56.226 54.840 -0.013 0.000 0.759 215 L CB -0.793 41.257 42.059 -0.015 0.000 0.903 215 L HN 0.373 nan 8.230 nan 0.000 0.435 216 A N -0.638 122.175 122.820 -0.012 0.000 2.168 216 A HA -0.138 4.183 4.320 0.001 0.000 0.215 216 A C 2.068 179.644 177.584 -0.013 0.000 1.152 216 A CA 0.878 52.907 52.037 -0.013 0.000 0.716 216 A CB -0.226 18.767 19.000 -0.012 0.000 0.794 216 A HN 0.498 nan 8.150 nan 0.000 0.465 217 Q N -0.580 119.217 119.800 -0.006 0.000 2.360 217 Q HA 0.266 4.607 4.340 0.001 0.000 0.202 217 Q C -0.199 175.808 176.000 0.012 0.000 0.915 217 Q CA -0.201 55.604 55.803 0.002 0.000 0.943 217 Q CB 0.124 28.868 28.738 0.010 0.000 1.064 217 Q HN 0.576 nan 8.270 nan 0.000 0.511 218 L N 2.761 123.986 121.223 0.003 0.000 2.436 218 L HA 0.230 4.570 4.340 0.001 0.000 0.265 218 L C -1.774 175.082 176.870 -0.024 0.000 1.168 218 L CA -1.906 52.940 54.840 0.009 0.000 0.815 218 L CB -0.067 41.999 42.059 0.012 0.000 1.109 218 L HN -0.023 nan 8.230 nan 0.000 0.462 219 P HA 0.152 nan 4.420 nan 0.000 0.271 219 P C -1.192 176.030 177.300 -0.131 0.000 1.233 219 P CA -0.245 62.768 63.100 -0.145 0.000 0.789 219 P CB 0.678 32.221 31.700 -0.263 0.000 0.951 220 R N -0.189 120.218 120.500 -0.155 0.000 2.538 220 R HA 0.496 4.837 4.340 0.001 0.000 0.292 220 R C 0.324 176.554 176.300 -0.118 0.000 1.008 220 R CA -0.225 55.809 56.100 -0.110 0.000 0.896 220 R CB 1.535 31.789 30.300 -0.077 0.000 1.187 220 R HN 0.810 nan 8.270 nan 0.000 0.440 221 G N 2.120 110.863 108.800 -0.094 0.000 2.249 221 G HA2 -0.254 3.707 3.960 0.001 0.000 0.273 221 G HA3 -0.254 3.707 3.960 0.001 0.000 0.273 221 G C -0.119 174.726 174.900 -0.092 0.000 1.036 221 G CA 0.121 45.175 45.100 -0.076 0.000 0.824 221 G HN 0.381 nan 8.290 nan 0.000 0.504 222 Q N -0.524 119.191 119.800 -0.141 0.000 2.378 222 Q HA 0.400 4.741 4.340 0.001 0.000 0.276 222 Q C -0.065 175.891 176.000 -0.073 0.000 1.083 222 Q CA -1.031 54.683 55.803 -0.148 0.000 0.856 222 Q CB 0.745 29.216 28.738 -0.446 0.000 1.383 222 Q HN 0.249 nan 8.270 nan 0.000 0.458 223 N N 0.586 119.297 118.700 0.018 0.000 2.406 223 N HA 0.259 5.000 4.740 0.001 0.000 0.251 223 N C -0.909 174.618 175.510 0.029 0.000 1.069 223 N CA 0.041 53.111 53.050 0.034 0.000 0.947 223 N CB 0.992 39.532 38.487 0.088 0.000 1.111 223 N HN 0.170 nan 8.380 nan 0.000 0.497 224 V N 3.141 123.007 119.914 -0.080 0.000 2.555 224 V HA 0.309 4.430 4.120 0.001 0.000 0.302 224 V C -0.742 175.203 176.094 -0.249 0.000 1.038 224 V CA -0.896 61.302 62.300 -0.170 0.000 0.887 224 V CB 1.599 33.213 31.823 -0.348 0.000 0.991 224 V HN 0.495 nan 8.190 nan 0.000 0.434 225 Y N 4.361 124.472 120.300 -0.316 0.000 2.328 225 Y HA 0.630 5.180 4.550 0.001 0.000 0.336 225 Y C -0.797 174.990 175.900 -0.189 0.000 0.960 225 Y CA -0.935 56.989 58.100 -0.292 0.000 1.134 225 Y CB 1.250 39.524 38.460 -0.310 0.000 1.166 225 Y HN 0.548 nan 8.280 nan 0.000 0.464 226 F N 4.128 123.864 119.950 -0.357 0.000 2.404 226 F HA 0.362 4.890 4.527 0.001 0.000 0.345 226 F C 0.476 176.120 175.800 -0.260 0.000 1.110 226 F CA -0.499 57.374 58.000 -0.212 0.000 1.130 226 F CB 1.463 40.367 39.000 -0.159 0.000 1.129 226 F HN 0.424 nan 8.300 nan 0.000 0.500 227 S N 3.786 119.637 115.700 0.252 0.000 2.669 227 S HA 0.542 5.013 4.470 0.001 0.000 0.315 227 S C -1.059 173.679 174.600 0.229 0.000 1.106 227 S CA -0.588 57.807 58.200 0.327 0.000 1.107 227 S CB 0.655 64.280 63.200 0.708 0.000 0.990 227 S HN 0.351 nan 8.310 nan 0.000 0.471 228 V N 5.311 125.303 119.914 0.130 0.000 2.328 228 V HA 0.383 4.504 4.120 0.001 0.000 0.278 228 V C -0.083 176.052 176.094 0.068 0.000 1.021 228 V CA -0.849 61.505 62.300 0.090 0.000 0.838 228 V CB 1.326 33.202 31.823 0.087 0.000 0.999 228 V HN 0.809 nan 8.190 nan 0.000 0.447 229 D N 3.831 124.273 120.400 0.071 0.000 2.280 229 D HA 0.166 4.807 4.640 0.001 0.000 0.243 229 D C 1.167 177.558 176.300 0.151 0.000 1.129 229 D CA -0.316 53.716 54.000 0.053 0.000 0.848 229 D CB 2.236 43.132 40.800 0.159 0.000 1.107 229 D HN 0.382 nan 8.370 nan 0.000 0.471 230 V N 2.127 122.157 119.914 0.194 0.000 2.568 230 V HA -0.231 3.889 4.120 0.001 0.000 0.253 230 V C 1.344 177.630 176.094 0.321 0.000 1.072 230 V CA 2.044 64.539 62.300 0.325 0.000 1.084 230 V CB -0.792 31.161 31.823 0.216 0.000 0.676 230 V HN 0.565 nan 8.190 nan 0.000 0.469 231 D N 1.201 121.733 120.400 0.221 0.000 2.378 231 D HA 0.057 4.698 4.640 0.001 0.000 0.227 231 D C 1.944 178.317 176.300 0.122 0.000 1.012 231 D CA 1.036 55.156 54.000 0.200 0.000 0.905 231 D CB -0.588 40.358 40.800 0.243 0.000 0.895 231 D HN 0.476 nan 8.370 nan 0.000 0.532 232 G N -0.836 107.989 108.800 0.042 0.000 2.484 232 G HA2 -0.022 3.938 3.960 0.001 0.000 0.218 232 G HA3 -0.022 3.938 3.960 0.001 0.000 0.218 232 G C 0.283 175.043 174.900 -0.233 0.000 1.130 232 G CA -0.137 44.877 45.100 -0.144 0.000 0.784 232 G HN 0.217 nan 8.290 nan 0.000 0.543 233 F N 0.590 120.561 119.950 0.035 0.000 2.380 233 F HA 0.258 4.786 4.527 0.001 0.000 0.325 233 F C 0.822 176.648 175.800 0.043 0.000 1.136 233 F CA -1.076 56.944 58.000 0.033 0.000 1.171 233 F CB 0.714 39.739 39.000 0.043 0.000 1.230 233 F HN -0.128 nan 8.300 nan 0.000 0.554 234 D N 2.525 123.072 120.400 0.245 0.000 2.455 234 D HA 0.029 4.670 4.640 0.001 0.000 0.241 234 D C -1.760 174.629 176.300 0.148 0.000 1.138 234 D CA -1.174 52.917 54.000 0.151 0.000 0.877 234 D CB 1.533 42.407 40.800 0.123 0.000 1.187 234 D HN 0.175 nan 8.370 nan 0.000 0.451 235 P HA -0.116 nan 4.420 nan 0.000 0.219 235 P C 0.788 178.137 177.300 0.081 0.000 1.146 235 P CA 1.118 64.279 63.100 0.101 0.000 0.808 235 P CB 0.191 31.944 31.700 0.089 0.000 0.779 236 A N -0.970 121.894 122.820 0.075 0.000 1.969 236 A HA -0.101 4.219 4.320 0.001 0.000 0.218 236 A C 2.195 179.811 177.584 0.054 0.000 1.169 236 A CA 1.558 53.630 52.037 0.057 0.000 0.635 236 A CB -1.369 17.662 19.000 0.052 0.000 0.810 236 A HN 0.062 nan 8.150 nan 0.000 0.445 237 V N -0.271 119.687 119.914 0.074 0.000 2.426 237 V HA 0.062 4.182 4.120 0.001 0.000 0.242 237 V C 0.633 176.752 176.094 0.043 0.000 1.036 237 V CA 0.875 63.211 62.300 0.060 0.000 1.044 237 V CB -0.189 31.692 31.823 0.096 0.000 0.688 237 V HN 0.422 nan 8.190 nan 0.000 0.462 238 I N 2.377 122.993 120.570 0.077 0.000 2.621 238 I HA 0.261 4.432 4.170 0.001 0.000 0.276 238 I C -1.807 174.362 176.117 0.086 0.000 1.118 238 I CA -2.005 59.335 61.300 0.067 0.000 1.159 238 I CB 0.854 38.907 38.000 0.087 0.000 1.357 238 I HN 0.194 nan 8.210 nan 0.000 0.513 239 P HA -0.020 nan 4.420 nan 0.000 0.231 239 P C 0.958 178.294 177.300 0.059 0.000 1.168 239 P CA 0.581 63.719 63.100 0.063 0.000 0.779 239 P CB 0.539 32.267 31.700 0.045 0.000 0.844 240 G N 0.053 108.886 108.800 0.054 0.000 2.924 240 G HA2 0.261 4.222 3.960 0.001 0.000 0.273 240 G HA3 0.261 4.222 3.960 0.001 0.000 0.273 240 G C -0.452 174.488 174.900 0.067 0.000 0.734 240 G CA 0.275 45.405 45.100 0.050 0.000 2.065 240 G HN 0.229 nan 8.290 nan 0.000 0.580 241 T N -0.236 114.360 114.554 0.069 0.000 2.942 241 T HA 0.349 4.700 4.350 0.001 0.000 0.327 241 T C 1.333 176.076 174.700 0.072 0.000 1.360 241 T CA 0.227 62.379 62.100 0.086 0.000 1.055 241 T CB 1.537 70.480 68.868 0.126 0.000 1.261 241 T HN 0.185 nan 8.240 nan 0.000 0.485 242 S N 2.032 117.772 115.700 0.067 0.000 2.359 242 S HA -0.028 4.443 4.470 0.001 0.000 0.223 242 S C 0.776 175.485 174.600 0.182 0.000 1.039 242 S CA 1.729 59.954 58.200 0.043 0.000 1.042 242 S CB -0.168 63.072 63.200 0.067 0.000 0.915 242 S HN 0.658 nan 8.310 nan 0.000 0.439 243 S N 3.017 118.862 115.700 0.241 0.000 2.252 243 S HA 0.421 4.892 4.470 0.001 0.000 0.187 243 S C -2.643 172.116 174.600 0.264 0.000 1.587 243 S CA -1.078 57.308 58.200 0.311 0.000 1.215 243 S CB 1.712 65.062 63.200 0.251 0.000 1.085 243 S HN 0.516 nan 8.310 nan 0.000 0.466 244 P HA 0.394 nan 4.420 nan 0.000 0.272 244 P C -0.590 176.794 177.300 0.139 0.000 1.223 244 P CA -0.207 62.994 63.100 0.168 0.000 0.784 244 P CB 0.767 32.549 31.700 0.137 0.000 0.923 245 E N 2.209 122.467 120.200 0.096 0.000 2.246 245 E HA 0.386 4.736 4.350 0.001 0.000 0.266 245 E C -2.459 174.169 176.600 0.046 0.000 0.880 245 E CA -2.791 53.639 56.400 0.050 0.000 0.762 245 E CB 1.370 31.056 29.700 -0.023 0.000 1.180 245 E HN 0.294 nan 8.360 nan 0.000 0.416 246 P HA 0.032 nan 4.420 nan 0.000 0.270 246 P C -0.804 176.518 177.300 0.037 0.000 1.227 246 P CA 0.169 63.296 63.100 0.045 0.000 0.788 246 P CB 0.396 32.120 31.700 0.042 0.000 0.926 247 D N -0.899 119.525 120.400 0.039 0.000 2.927 247 D HA -0.126 4.515 4.640 0.001 0.000 0.236 247 D C 0.749 177.065 176.300 0.026 0.000 1.163 247 D CA 1.317 55.337 54.000 0.033 0.000 0.801 247 D CB -1.513 39.303 40.800 0.026 0.000 0.975 247 D HN 0.642 nan 8.370 nan 0.000 0.413 248 G N -0.554 108.269 108.800 0.037 0.000 2.971 248 G HA2 0.677 4.638 3.960 0.001 0.000 0.235 248 G HA3 0.677 4.638 3.960 0.001 0.000 0.235 248 G C 0.243 175.158 174.900 0.025 0.000 1.351 248 G CA -0.945 44.166 45.100 0.019 0.000 1.039 248 G HN 0.211 nan 8.290 nan 0.000 0.563 249 L N 1.130 122.342 121.223 -0.019 0.000 2.426 249 L HA 0.279 4.620 4.340 0.001 0.000 0.271 249 L C 1.388 178.372 176.870 0.189 0.000 1.169 249 L CA -0.530 54.306 54.840 -0.006 0.000 0.836 249 L CB 0.912 42.827 42.059 -0.240 0.000 1.112 249 L HN 0.694 nan 8.230 nan 0.000 0.465 250 T N -1.420 113.242 114.554 0.180 0.000 2.816 250 T HA 0.050 4.401 4.350 0.001 0.000 0.282 250 T C 0.865 175.784 174.700 0.365 0.000 0.993 250 T CA -0.294 61.945 62.100 0.233 0.000 0.994 250 T CB 0.634 69.592 68.868 0.151 0.000 1.025 250 T HN 0.534 nan 8.240 nan 0.000 0.529 251 Y N 1.269 121.670 120.300 0.168 0.000 2.181 251 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 251 Y C 2.693 178.678 175.900 0.142 0.000 1.146 251 Y CA 2.002 60.155 58.100 0.089 0.000 1.164 251 Y CB -0.938 37.469 38.460 -0.088 0.000 0.982 251 Y HN 0.806 nan 8.280 nan 0.000 0.515 252 A N 0.285 123.284 122.820 0.298 0.000 1.908 252 A HA -0.283 4.038 4.320 0.001 0.000 0.218 252 A C 2.096 179.725 177.584 0.074 0.000 1.181 252 A CA 2.112 54.256 52.037 0.179 0.000 0.627 252 A CB -0.815 18.273 19.000 0.146 0.000 0.818 252 A HN 0.690 nan 8.150 nan 0.000 0.445 253 Q N -0.939 118.909 119.800 0.079 0.000 2.050 253 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 253 Q C 2.301 178.288 176.000 -0.022 0.000 0.980 253 Q CA 1.255 57.072 55.803 0.024 0.000 0.840 253 Q CB -0.512 28.238 28.738 0.020 0.000 0.898 253 Q HN 0.680 nan 8.270 nan 0.000 0.424 254 G N 0.874 109.678 108.800 0.007 0.000 2.446 254 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 254 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 254 G C 1.379 176.221 174.900 -0.097 0.000 1.168 254 G CA 1.126 46.174 45.100 -0.087 0.000 0.771 254 G HN 0.197 nan 8.290 nan 0.000 0.551 255 M N 0.483 120.005 119.600 -0.129 0.000 2.159 255 M HA 0.128 4.608 4.480 0.001 0.000 0.263 255 M C 2.336 178.570 176.300 -0.110 0.000 1.063 255 M CA 1.401 56.589 55.300 -0.186 0.000 1.110 255 M CB -0.263 32.187 32.600 -0.250 0.000 1.374 255 M HN 0.144 nan 8.290 nan 0.000 0.411 256 K N -0.380 119.981 120.400 -0.065 0.000 2.097 256 K HA -0.112 4.209 4.320 0.001 0.000 0.206 256 K C 1.869 178.432 176.600 -0.062 0.000 1.049 256 K CA 1.620 57.882 56.287 -0.043 0.000 0.933 256 K CB -0.332 32.156 32.500 -0.020 0.000 0.717 256 K HN 0.390 nan 8.250 nan 0.000 0.442 257 I N 0.948 121.468 120.570 -0.083 0.000 2.202 257 I HA -0.294 3.877 4.170 0.001 0.000 0.242 257 I C 2.134 178.182 176.117 -0.116 0.000 1.091 257 I CA 1.180 62.429 61.300 -0.085 0.000 1.368 257 I CB -0.210 37.729 38.000 -0.101 0.000 1.058 257 I HN 0.113 nan 8.210 nan 0.000 0.410 258 L N 0.449 121.541 121.223 -0.218 0.000 2.046 258 L HA -0.189 4.152 4.340 0.001 0.000 0.208 258 L C 2.845 179.583 176.870 -0.221 0.000 1.077 258 L CA 1.349 55.940 54.840 -0.414 0.000 0.747 258 L CB -0.743 40.995 42.059 -0.535 0.000 0.896 258 L HN 0.237 nan 8.230 nan 0.000 0.432 259 A N 0.004 122.747 122.820 -0.127 0.000 1.933 259 A HA -0.158 4.162 4.320 0.001 0.000 0.218 259 A C 2.532 180.082 177.584 -0.056 0.000 1.175 259 A CA 1.701 53.703 52.037 -0.057 0.000 0.628 259 A CB -0.667 18.314 19.000 -0.031 0.000 0.814 259 A HN 0.403 nan 8.150 nan 0.000 0.444 260 A N -0.108 122.683 122.820 -0.049 0.000 1.877 260 A HA 0.161 4.482 4.320 0.001 0.000 0.216 260 A C 2.505 180.075 177.584 -0.024 0.000 1.186 260 A CA 2.103 54.112 52.037 -0.047 0.000 0.620 260 A CB -1.019 17.963 19.000 -0.031 0.000 0.822 260 A HN 1.061 nan 8.150 nan 0.000 0.443 261 A N -0.361 122.494 122.820 0.057 0.000 1.930 261 A HA 0.231 4.552 4.320 0.001 0.000 0.217 261 A C 2.409 180.085 177.584 0.152 0.000 1.175 261 A CA 1.833 53.956 52.037 0.143 0.000 0.627 261 A CB -0.819 18.392 19.000 0.352 0.000 0.815 261 A HN 1.039 nan 8.150 nan 0.000 0.443 262 A N -0.367 122.578 122.820 0.210 0.000 2.066 262 A HA 0.300 4.621 4.320 0.001 0.000 0.218 262 A C 2.337 179.887 177.584 -0.057 0.000 1.157 262 A CA 1.532 53.661 52.037 0.152 0.000 0.670 262 A CB -0.675 18.448 19.000 0.205 0.000 0.804 262 A HN 0.933 nan 8.150 nan 0.000 0.453 263 A N 0.957 123.631 122.820 -0.243 0.000 2.015 263 A HA -0.086 4.235 4.320 0.001 0.000 0.219 263 A C 1.208 178.637 177.584 -0.258 0.000 1.163 263 A CA 1.528 53.188 52.037 -0.629 0.000 0.646 263 A CB -0.334 18.249 19.000 -0.695 0.000 0.806 263 A HN 0.711 nan 8.150 nan 0.000 0.448 264 N N -0.894 117.731 118.700 -0.125 0.000 2.451 264 N HA 0.171 4.911 4.740 0.001 0.000 0.271 264 N C -1.121 174.354 175.510 -0.059 0.000 1.410 264 N CA -0.497 52.514 53.050 -0.065 0.000 0.884 264 N CB -0.207 38.245 38.487 -0.058 0.000 1.332 264 N HN 0.206 nan 8.380 nan 0.000 0.498 265 N N -0.750 117.914 118.700 -0.060 0.000 2.416 265 N HA 0.303 5.044 4.740 0.001 0.000 0.276 265 N C -1.301 174.163 175.510 -0.076 0.000 1.261 265 N CA -0.279 52.723 53.050 -0.080 0.000 0.790 265 N CB 1.928 40.347 38.487 -0.112 0.000 1.554 265 N HN -0.058 nan 8.380 nan 0.000 0.481 266 T N 0.850 115.357 114.554 -0.078 0.000 2.739 266 T HA 0.242 4.592 4.350 0.001 0.000 0.298 266 T C 0.316 174.956 174.700 -0.100 0.000 0.929 266 T CA -0.335 61.724 62.100 -0.070 0.000 1.014 266 T CB 0.203 69.048 68.868 -0.037 0.000 0.914 266 T HN 0.103 nan 8.240 nan 0.000 0.509 267 V N 5.565 125.404 119.914 -0.124 0.000 2.427 267 V HA 0.088 4.209 4.120 0.001 0.000 0.268 267 V C 1.442 177.495 176.094 -0.068 0.000 1.046 267 V CA -0.155 62.040 62.300 -0.176 0.000 0.970 267 V CB 0.867 32.604 31.823 -0.144 0.000 1.001 267 V HN 0.862 nan 8.190 nan 0.000 0.476 268 V N 2.184 122.094 119.914 -0.007 0.000 3.650 268 V HA 0.724 4.845 4.120 0.001 0.000 0.271 268 V C 0.752 177.039 176.094 0.321 0.000 1.281 268 V CA 0.893 63.307 62.300 0.190 0.000 1.120 268 V CB -0.242 31.781 31.823 0.333 0.000 0.856 268 V HN 1.008 nan 8.190 nan 0.000 0.443 269 G N -0.473 108.383 108.800 0.093 0.000 2.328 269 G HA2 0.524 4.484 3.960 0.001 0.000 0.295 269 G HA3 0.524 4.484 3.960 0.001 0.000 0.295 269 G C -2.071 172.644 174.900 -0.310 0.000 1.413 269 G CA -0.133 44.990 45.100 0.038 0.000 0.817 269 G HN 0.752 nan 8.290 nan 0.000 0.546 270 L N 0.453 121.474 121.223 -0.336 0.000 2.592 270 L HA 0.646 4.986 4.340 0.001 0.000 0.258 270 L C -1.939 174.854 176.870 -0.128 0.000 0.926 270 L CA -0.806 53.853 54.840 -0.301 0.000 0.885 270 L CB 2.332 44.391 42.059 0.002 0.000 1.380 270 L HN 0.948 nan 8.230 nan 0.000 0.415 271 D N 4.201 124.578 120.400 -0.039 0.000 2.457 271 D HA 0.486 5.127 4.640 0.001 0.000 0.240 271 D C -1.417 174.940 176.300 0.096 0.000 1.041 271 D CA -0.545 53.554 54.000 0.165 0.000 0.861 271 D CB 2.335 43.340 40.800 0.343 0.000 1.394 271 D HN 0.419 nan 8.370 nan 0.000 0.473 272 L N 2.581 123.856 121.223 0.087 0.000 2.342 272 L HA 0.586 4.926 4.340 0.001 0.000 0.276 272 L C -0.996 175.906 176.870 0.053 0.000 0.997 272 L CA -0.738 54.142 54.840 0.066 0.000 0.838 272 L CB 0.715 42.815 42.059 0.068 0.000 1.224 272 L HN 0.649 nan 8.230 nan 0.000 0.416 273 V N 2.167 122.081 119.914 0.001 0.000 3.113 273 V HA 0.725 4.846 4.120 0.001 0.000 0.316 273 V C 0.268 176.364 176.094 0.004 0.000 1.125 273 V CA -0.559 61.726 62.300 -0.025 0.000 1.026 273 V CB 1.966 33.691 31.823 -0.164 0.000 1.080 273 V HN 0.750 nan 8.190 nan 0.000 0.444 274 E N -0.568 119.657 120.200 0.042 0.000 3.496 274 E HA -0.189 4.161 4.350 0.001 0.000 0.300 274 E C -0.117 176.536 176.600 0.089 0.000 0.877 274 E CA 0.954 57.400 56.400 0.077 0.000 1.050 274 E CB -1.063 28.694 29.700 0.095 0.000 1.532 274 E HN 0.761 nan 8.360 nan 0.000 0.447 275 L N 0.609 121.884 121.223 0.087 0.000 2.416 275 L HA 0.314 4.655 4.340 0.001 0.000 0.272 275 L C 0.221 177.144 176.870 0.088 0.000 1.161 275 L CA 0.557 55.451 54.840 0.090 0.000 0.845 275 L CB 0.568 42.681 42.059 0.091 0.000 1.119 275 L HN 0.138 nan 8.230 nan 0.000 0.464 276 A N 6.604 129.472 122.820 0.080 0.000 2.646 276 A HA 0.500 4.820 4.320 0.001 0.000 0.312 276 A C -2.074 175.551 177.584 0.068 0.000 1.245 276 A CA -1.199 50.885 52.037 0.077 0.000 0.755 276 A CB 0.795 19.826 19.000 0.050 0.000 1.132 276 A HN 0.595 nan 8.150 nan 0.000 0.458 277 P HA -0.204 nan 4.420 nan 0.000 0.216 277 P C 1.406 178.719 177.300 0.021 0.000 1.153 277 P CA 1.613 64.744 63.100 0.052 0.000 0.858 277 P CB 0.073 31.813 31.700 0.066 0.000 0.789 278 N N 0.057 118.771 118.700 0.024 0.000 2.443 278 N HA -0.130 4.611 4.740 0.001 0.000 0.184 278 N C 1.290 176.794 175.510 -0.010 0.000 1.037 278 N CA 1.125 54.169 53.050 -0.011 0.000 0.896 278 N CB -1.116 37.372 38.487 0.001 0.000 0.959 278 N HN 0.266 nan 8.380 nan 0.000 0.442 279 L N -0.706 120.518 121.223 0.002 0.000 2.607 279 L HA 0.195 4.536 4.340 0.001 0.000 0.228 279 L C -0.026 176.846 176.870 0.003 0.000 1.123 279 L CA 0.080 54.916 54.840 -0.006 0.000 0.890 279 L CB 0.020 42.074 42.059 -0.010 0.000 1.103 279 L HN -0.024 nan 8.230 nan 0.000 0.468 280 D N 0.506 120.910 120.400 0.006 0.000 2.375 280 D HA 0.177 4.817 4.640 0.001 0.000 0.259 280 D C -1.726 174.573 176.300 -0.001 0.000 1.235 280 D CA -1.859 52.145 54.000 0.007 0.000 0.924 280 D CB 1.479 42.288 40.800 0.016 0.000 1.143 280 D HN -0.144 nan 8.370 nan 0.000 0.529 281 P HA -0.083 nan 4.420 nan 0.000 0.230 281 P C 1.105 178.398 177.300 -0.012 0.000 1.158 281 P CA 0.724 63.816 63.100 -0.014 0.000 0.769 281 P CB 0.047 31.738 31.700 -0.016 0.000 0.807 282 T N -4.736 109.813 114.554 -0.008 0.000 3.055 282 T HA 0.194 4.544 4.350 0.001 0.000 0.265 282 T C 1.738 176.433 174.700 -0.010 0.000 1.111 282 T CA 0.980 63.075 62.100 -0.009 0.000 1.118 282 T CB -1.044 67.819 68.868 -0.007 0.000 0.909 282 T HN 0.215 nan 8.240 nan 0.000 0.501 283 G N 2.542 111.338 108.800 -0.006 0.000 2.184 283 G HA2 -0.422 3.539 3.960 0.001 0.000 0.264 283 G HA3 -0.422 3.539 3.960 0.001 0.000 0.264 283 G C 1.077 175.974 174.900 -0.006 0.000 0.975 283 G CA 0.759 45.856 45.100 -0.004 0.000 0.642 283 G HN 0.836 nan 8.290 nan 0.000 0.536 284 R N 0.426 120.920 120.500 -0.011 0.000 2.115 284 R HA 0.109 4.450 4.340 0.001 0.000 0.230 284 R C 2.307 178.596 176.300 -0.019 0.000 1.111 284 R CA 1.920 58.007 56.100 -0.022 0.000 0.976 284 R CB -0.632 29.652 30.300 -0.027 0.000 0.870 284 R HN 0.304 nan 8.270 nan 0.000 0.445 285 S N 1.756 117.454 115.700 -0.002 0.000 2.353 285 S HA -0.173 4.297 4.470 0.001 0.000 0.222 285 S C 1.813 176.420 174.600 0.012 0.000 1.035 285 S CA 1.747 59.951 58.200 0.006 0.000 1.025 285 S CB -0.206 63.010 63.200 0.027 0.000 0.902 285 S HN 0.634 nan 8.310 nan 0.000 0.440 286 E N 1.520 121.735 120.200 0.025 0.000 2.152 286 E HA -0.069 4.282 4.350 0.001 0.000 0.192 286 E C 2.078 178.697 176.600 0.032 0.000 0.983 286 E CA 0.719 57.144 56.400 0.042 0.000 0.818 286 E CB -0.639 29.092 29.700 0.052 0.000 0.758 286 E HN 0.440 nan 8.360 nan 0.000 0.467 287 L N 0.110 121.337 121.223 0.007 0.000 2.017 287 L HA -0.184 4.157 4.340 0.001 0.000 0.208 287 L C 2.603 179.458 176.870 -0.025 0.000 1.073 287 L CA 0.776 55.609 54.840 -0.011 0.000 0.745 287 L CB -0.390 41.651 42.059 -0.029 0.000 0.894 287 L HN 0.102 nan 8.230 nan 0.000 0.432 288 L N -1.199 119.998 121.223 -0.043 0.000 2.093 288 L HA -0.148 4.193 4.340 0.001 0.000 0.208 288 L C 2.453 179.353 176.870 0.050 0.000 1.085 288 L CA 1.611 56.417 54.840 -0.056 0.000 0.755 288 L CB -0.597 41.405 42.059 -0.096 0.000 0.904 288 L HN 0.222 nan 8.230 nan 0.000 0.435 289 M N -1.365 118.247 119.600 0.021 0.000 2.319 289 M HA -0.029 4.452 4.480 0.001 0.000 0.265 289 M C 2.364 178.728 176.300 0.105 0.000 1.068 289 M CA 1.400 56.723 55.300 0.038 0.000 1.118 289 M CB -1.310 31.312 32.600 0.037 0.000 1.395 289 M HN 0.279 nan 8.290 nan 0.000 0.435 290 A N 0.107 122.994 122.820 0.112 0.000 1.930 290 A HA -0.157 4.164 4.320 0.001 0.000 0.217 290 A C 2.366 180.022 177.584 0.121 0.000 1.175 290 A CA 1.547 53.681 52.037 0.162 0.000 0.627 290 A CB -0.643 18.420 19.000 0.105 0.000 0.815 290 A HN 0.470 nan 8.150 nan 0.000 0.443 291 R N -0.670 119.871 120.500 0.070 0.000 2.092 291 R HA -0.100 4.241 4.340 0.001 0.000 0.231 291 R C 2.010 178.381 176.300 0.119 0.000 1.119 291 R CA 1.549 57.673 56.100 0.040 0.000 0.970 291 R CB -0.408 29.875 30.300 -0.029 0.000 0.864 291 R HN 0.425 nan 8.270 nan 0.000 0.440 292 L N 0.664 122.001 121.223 0.189 0.000 2.042 292 L HA -0.159 4.181 4.340 0.001 0.000 0.210 292 L C 2.134 179.044 176.870 0.067 0.000 1.076 292 L CA 1.491 56.385 54.840 0.091 0.000 0.749 292 L CB -0.285 41.747 42.059 -0.046 0.000 0.893 292 L HN 0.004 nan 8.230 nan 0.000 0.432 293 V N -0.633 119.361 119.914 0.133 0.000 2.295 293 V HA -0.327 3.794 4.120 0.001 0.000 0.246 293 V C 2.581 178.811 176.094 0.226 0.000 1.049 293 V CA 1.958 64.373 62.300 0.191 0.000 1.024 293 V CB -0.618 31.398 31.823 0.323 0.000 0.648 293 V HN 0.413 nan 8.190 nan 0.000 0.447 294 M N -0.416 119.310 119.600 0.211 0.000 2.117 294 M HA -0.173 4.308 4.480 0.001 0.000 0.262 294 M C 2.183 178.520 176.300 0.062 0.000 1.065 294 M CA 1.678 57.085 55.300 0.178 0.000 1.114 294 M CB -1.283 31.361 32.600 0.073 0.000 1.361 294 M HN 0.503 nan 8.290 nan 0.000 0.408 295 E N -0.344 119.841 120.200 -0.024 0.000 2.106 295 E HA -0.144 4.207 4.350 0.001 0.000 0.192 295 E C 1.678 178.301 176.600 0.039 0.000 0.984 295 E CA 1.547 57.920 56.400 -0.044 0.000 0.806 295 E CB 0.202 29.896 29.700 -0.010 0.000 0.750 295 E HN 0.424 nan 8.360 nan 0.000 0.458 296 T N 1.236 115.820 114.554 0.050 0.000 2.788 296 T HA -0.111 4.239 4.350 0.001 0.000 0.268 296 T C 1.803 176.604 174.700 0.169 0.000 1.044 296 T CA 0.957 63.086 62.100 0.047 0.000 1.139 296 T CB -0.106 68.750 68.868 -0.019 0.000 0.867 296 T HN 0.168 nan 8.240 nan 0.000 0.454 297 L N 0.304 121.674 121.223 0.246 0.000 2.141 297 L HA -0.088 4.253 4.340 0.001 0.000 0.209 297 L C 2.848 179.978 176.870 0.432 0.000 1.094 297 L CA 0.725 55.801 54.840 0.393 0.000 0.763 297 L CB -0.696 41.621 42.059 0.430 0.000 0.908 297 L HN 0.383 nan 8.230 nan 0.000 0.437 298 C N -0.157 119.322 119.300 0.297 0.000 2.432 298 C HA -0.125 4.336 4.460 0.001 0.000 0.277 298 C C 2.760 177.910 174.990 0.267 0.000 1.249 298 C CA 0.522 59.701 59.018 0.269 0.000 1.725 298 C CB -0.636 27.195 27.740 0.152 0.000 2.028 298 C HN 0.504 nan 8.230 nan 0.000 0.477 299 E N 0.643 120.975 120.200 0.221 0.000 2.051 299 E HA -0.143 4.208 4.350 0.001 0.000 0.192 299 E C 2.309 179.087 176.600 0.296 0.000 0.991 299 E CA 1.070 57.612 56.400 0.237 0.000 0.799 299 E CB -0.754 29.031 29.700 0.141 0.000 0.748 299 E HN 0.502 nan 8.360 nan 0.000 0.449 300 V N 0.823 120.890 119.914 0.254 0.000 2.233 300 V HA -0.242 3.878 4.120 0.001 0.000 0.247 300 V C 2.056 178.177 176.094 0.045 0.000 1.050 300 V CA 1.803 64.190 62.300 0.144 0.000 1.010 300 V CB -0.635 31.247 31.823 0.099 0.000 0.637 300 V HN 0.136 nan 8.190 nan 0.000 0.444 301 F N -0.023 120.013 119.950 0.143 0.000 2.771 301 F HA 0.003 4.531 4.527 0.001 0.000 0.299 301 F C 1.760 177.604 175.800 0.073 0.000 1.177 301 F CA 0.761 58.824 58.000 0.106 0.000 1.450 301 F CB -0.381 38.682 39.000 0.105 0.000 1.114 301 F HN 0.189 nan 8.300 nan 0.000 0.587 302 D N -1.721 118.791 120.400 0.186 0.000 2.354 302 D HA 0.005 4.646 4.640 0.001 0.000 0.209 302 D C 0.442 176.534 176.300 -0.348 0.000 1.015 302 D CA 0.831 54.811 54.000 -0.033 0.000 0.867 302 D CB -0.038 40.743 40.800 -0.030 0.000 0.933 302 D HN 0.291 nan 8.370 nan 0.000 0.520 303 H N -1.251 117.842 119.070 0.039 0.000 2.651 303 H HA 0.304 4.861 4.556 0.001 0.000 0.241 303 H C -0.532 174.779 175.328 -0.028 0.000 1.225 303 H CA -0.366 55.688 56.048 0.010 0.000 0.942 303 H CB 0.472 30.241 29.762 0.012 0.000 1.996 303 H HN -0.213 nan 8.280 nan 0.000 0.600 304 V N 1.780 121.704 119.914 0.017 0.000 2.583 304 V HA 0.071 4.191 4.120 0.001 0.000 0.287 304 V C 0.415 176.507 176.094 -0.003 0.000 1.051 304 V CA -0.524 61.755 62.300 -0.035 0.000 1.010 304 V CB 0.708 32.485 31.823 -0.076 0.000 0.988 304 V HN 0.211 nan 8.190 nan 0.000 0.478 305 L N 0.000 121.217 121.223 -0.009 0.000 2.949 305 L HA 0.000 4.341 4.340 0.001 0.000 0.249 305 L CA 0.000 54.841 54.840 0.002 0.000 0.813 305 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502