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 3n14_1_A DATA FIRST_RESID 2 DATA SEQUENCE SALFEPYTLK DVTLRNRIAI PPMCQYMAED GMINDWHHVH LAGLARGGAG DATA SEQUENCE LLVVEATAVA PEGRITPGCA GIWSDAHAQA FVPVVQAIKA AGSVPGIQIA DATA SEQUENCE HAGRKASANR PWEGDDHIAA DDTRGWETIA PSAIAFGAHL PKVPREMTLD DATA SEQUENCE DIARVKQDFV DAARRARDAG FEWIELHFAH GYLGQSFFSE HSNKRTDAYG DATA SEQUENCE GSFDNRSRFL LETLAAVREV WPENLPLTAR FGVLEYDGRD EQTLEESIEL DATA SEQUENCE ARRFKAGGLD LLSVSVGFTI PDTNIPWGPA FMGPIAERVR REAKLPVTSA DATA SEQUENCE WGFGTPQLAE AALQANQLDL VSVGRAHLAD PHWAYFAAKE LGVEKASWTL DATA SEQUENCE PAPYAHALE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.690 174.600 0.150 0.000 1.055 2 S CA 0.000 58.278 58.200 0.130 0.000 1.107 2 S CB 0.000 63.315 63.200 0.191 0.000 0.593 3 A N 3.616 126.501 122.820 0.108 0.000 1.930 3 A HA 0.065 4.423 4.320 0.062 0.000 0.217 3 A C 1.909 179.522 177.584 0.049 0.000 1.175 3 A CA 1.601 53.683 52.037 0.075 0.000 0.627 3 A CB -0.685 18.346 19.000 0.050 0.000 0.815 3 A HN 1.081 nan 8.150 nan 0.000 0.443 4 L N -1.640 119.608 121.223 0.041 0.000 2.127 4 L HA -0.035 4.342 4.340 0.062 0.000 0.211 4 L C 1.280 177.961 176.870 -0.316 0.000 1.089 4 L CA 1.718 56.480 54.840 -0.130 0.000 0.757 4 L CB -0.511 41.459 42.059 -0.149 0.000 0.899 4 L HN 0.376 nan 8.230 nan 0.000 0.434 5 F N -0.655 119.322 119.950 0.045 0.000 2.641 5 F HA 0.240 4.801 4.527 0.057 0.000 0.302 5 F C 0.942 176.775 175.800 0.054 0.000 1.098 5 F CA -0.606 57.424 58.000 0.050 0.000 1.318 5 F CB -0.154 38.869 39.000 0.038 0.000 1.035 5 F HN 0.021 nan 8.300 nan 0.000 0.551 6 E N 2.900 123.189 120.200 0.148 0.000 2.366 6 E HA 0.130 4.517 4.350 0.062 0.000 0.266 6 E C -2.155 174.515 176.600 0.118 0.000 1.051 6 E CA -1.990 54.484 56.400 0.124 0.000 0.884 6 E CB 0.278 30.040 29.700 0.102 0.000 1.006 6 E HN -0.061 nan 8.360 nan 0.000 0.417 7 P HA 0.001 nan 4.420 nan 0.000 0.274 7 P C -1.329 176.096 177.300 0.208 0.000 1.256 7 P CA -0.034 63.149 63.100 0.139 0.000 0.795 7 P CB 0.473 32.237 31.700 0.107 0.000 1.038 8 Y N -0.512 119.820 120.300 0.052 0.000 2.386 8 Y HA 0.406 4.994 4.550 0.063 0.000 0.334 8 Y C -1.083 174.870 175.900 0.089 0.000 1.002 8 Y CA -0.369 57.771 58.100 0.066 0.000 1.068 8 Y CB 1.529 40.028 38.460 0.065 0.000 1.203 8 Y HN 0.172 nan 8.280 nan 0.000 0.443 9 T N 7.590 121.885 114.554 -0.432 0.000 2.779 9 T HA 0.585 4.972 4.350 0.062 0.000 0.280 9 T C -1.730 172.664 174.700 -0.510 0.000 0.987 9 T CA -0.424 61.479 62.100 -0.328 0.000 0.966 9 T CB 0.876 69.657 68.868 -0.144 0.000 0.933 9 T HN 0.487 nan 8.240 nan 0.000 0.442 10 L N 4.855 125.896 121.223 -0.303 0.000 2.406 10 L HA 0.535 4.912 4.340 0.062 0.000 0.272 10 L C 0.112 176.935 176.870 -0.078 0.000 0.980 10 L CA -0.316 54.403 54.840 -0.202 0.000 0.831 10 L CB 1.022 43.017 42.059 -0.108 0.000 1.253 10 L HN 0.443 nan 8.230 nan 0.000 0.406 11 K N 2.097 122.454 120.400 -0.071 0.000 1.931 11 K HA -0.276 4.081 4.320 0.062 0.000 0.126 11 K C 0.267 176.846 176.600 -0.035 0.000 1.372 11 K CA 1.924 58.184 56.287 -0.045 0.000 0.483 11 K CB -0.914 31.564 32.500 -0.036 0.000 0.562 11 K HN 0.750 nan 8.250 nan 0.000 0.923 12 D N 0.821 121.208 120.400 -0.021 0.000 2.339 12 D HA 0.137 4.814 4.640 0.062 0.000 0.217 12 D C -0.143 176.165 176.300 0.012 0.000 1.050 12 D CA 0.220 54.212 54.000 -0.013 0.000 0.856 12 D CB 0.235 41.021 40.800 -0.022 0.000 0.922 12 D HN 0.081 nan 8.370 nan 0.000 0.518 13 V N 0.791 120.729 119.914 0.041 0.000 2.439 13 V HA 0.303 4.461 4.120 0.062 0.000 0.282 13 V C 0.438 176.576 176.094 0.073 0.000 1.039 13 V CA -0.203 62.154 62.300 0.095 0.000 0.913 13 V CB 1.844 33.795 31.823 0.214 0.000 0.983 13 V HN -0.091 nan 8.190 nan 0.000 0.460 14 T N 6.482 121.077 114.554 0.069 0.000 2.791 14 T HA 0.567 4.955 4.350 0.062 0.000 0.288 14 T C -0.503 174.248 174.700 0.085 0.000 0.999 14 T CA -0.394 61.739 62.100 0.056 0.000 0.952 14 T CB 0.947 69.836 68.868 0.035 0.000 0.938 14 T HN 0.212 nan 8.240 nan 0.000 0.444 15 L N 3.673 124.966 121.223 0.117 0.000 2.350 15 L HA 0.472 4.849 4.340 0.062 0.000 0.275 15 L C 1.938 178.869 176.870 0.101 0.000 1.099 15 L CA -0.211 54.692 54.840 0.105 0.000 0.808 15 L CB 0.656 42.792 42.059 0.129 0.000 1.149 15 L HN 0.626 nan 8.230 nan 0.000 0.442 16 R N 0.925 121.473 120.500 0.080 0.000 2.236 16 R HA 0.052 4.430 4.340 0.062 0.000 0.208 16 R C -0.200 176.166 176.300 0.111 0.000 1.036 16 R CA 0.799 56.956 56.100 0.095 0.000 1.001 16 R CB -0.323 30.034 30.300 0.096 0.000 0.896 16 R HN 0.838 nan 8.270 nan 0.000 0.464 17 N N -1.399 117.345 118.700 0.073 0.000 3.277 17 N HA 0.201 4.978 4.740 0.062 0.000 0.278 17 N C -0.527 174.963 175.510 -0.034 0.000 1.544 17 N CA -1.120 51.938 53.050 0.013 0.000 0.869 17 N CB 0.599 39.035 38.487 -0.085 0.000 1.584 17 N HN -0.265 nan 8.380 nan 0.000 0.564 18 R N -0.265 120.164 120.500 -0.119 0.000 2.334 18 R HA 0.392 4.769 4.340 0.062 0.000 0.220 18 R C -0.210 176.002 176.300 -0.146 0.000 0.917 18 R CA -0.176 55.842 56.100 -0.136 0.000 1.073 18 R CB -0.952 29.257 30.300 -0.153 0.000 1.056 18 R HN 0.626 nan 8.270 nan 0.000 0.506 19 I N 1.461 121.958 120.570 -0.123 0.000 2.352 19 I HA 0.203 4.411 4.170 0.062 0.000 0.290 19 I C 0.277 176.357 176.117 -0.061 0.000 1.036 19 I CA -0.402 60.877 61.300 -0.034 0.000 1.336 19 I CB 1.219 39.278 38.000 0.098 0.000 1.407 19 I HN -0.093 nan 8.210 nan 0.000 0.497 20 A N 7.824 130.591 122.820 -0.089 0.000 2.342 20 A HA 0.757 5.114 4.320 0.062 0.000 0.323 20 A C -0.512 176.998 177.584 -0.124 0.000 1.125 20 A CA -0.576 51.371 52.037 -0.151 0.000 0.785 20 A CB 0.762 19.651 19.000 -0.185 0.000 1.221 20 A HN 0.686 nan 8.150 nan 0.000 0.463 21 I N 4.607 125.067 120.570 -0.184 0.000 2.297 21 I HA 0.282 4.489 4.170 0.062 0.000 0.291 21 I C -1.929 174.125 176.117 -0.105 0.000 1.033 21 I CA -1.898 59.288 61.300 -0.190 0.000 1.253 21 I CB 1.563 39.356 38.000 -0.346 0.000 1.396 21 I HN 0.479 nan 8.210 nan 0.000 0.476 22 P HA 0.195 nan 4.420 nan 0.000 0.274 22 P C -2.603 174.718 177.300 0.036 0.000 1.246 22 P CA -1.773 61.334 63.100 0.012 0.000 0.795 22 P CB -0.195 31.548 31.700 0.072 0.000 1.006 23 P HA 0.128 nan 4.420 nan 0.000 0.263 23 P C -0.491 176.875 177.300 0.109 0.000 1.195 23 P CA 0.864 63.999 63.100 0.057 0.000 0.762 23 P CB 0.166 31.871 31.700 0.007 0.000 0.799 24 M N 3.065 122.743 119.600 0.130 0.000 2.067 24 M HA 0.203 4.721 4.480 0.062 0.000 0.286 24 M C -0.328 176.030 176.300 0.097 0.000 0.922 24 M CA -0.573 54.813 55.300 0.144 0.000 0.937 24 M CB 1.516 34.217 32.600 0.170 0.000 1.550 24 M HN 0.261 nan 8.290 nan 0.000 0.433 25 C N 2.750 122.051 119.300 0.001 0.000 2.597 25 C HA -0.018 4.479 4.460 0.062 0.000 0.412 25 C C 1.614 176.427 174.990 -0.296 0.000 1.348 25 C CA 0.136 58.993 59.018 -0.269 0.000 1.769 25 C CB 0.109 27.442 27.740 -0.677 0.000 2.641 25 C HN 0.755 nan 8.230 nan 0.000 0.612 26 Q N 0.503 120.163 119.800 -0.234 0.000 2.316 26 Q HA 0.104 4.481 4.340 0.062 0.000 0.235 26 Q C 0.219 176.311 176.000 0.153 0.000 0.863 26 Q CA 0.142 55.951 55.803 0.011 0.000 0.939 26 Q CB 0.037 28.819 28.738 0.073 0.000 1.108 26 Q HN 0.919 nan 8.270 nan 0.000 0.522 27 Y N -0.579 119.815 120.300 0.157 0.000 3.825 27 Y HA -0.234 4.353 4.550 0.061 0.000 0.221 27 Y C 0.957 176.909 175.900 0.088 0.000 1.195 27 Y CA 0.662 58.817 58.100 0.092 0.000 1.699 27 Y CB -1.988 36.433 38.460 -0.066 0.000 1.531 27 Y HN 0.145 nan 8.280 nan 0.000 0.640 28 M N -1.163 118.536 119.600 0.165 0.000 2.347 28 M HA 0.442 4.959 4.480 0.062 0.000 0.302 28 M C 1.152 177.619 176.300 0.279 0.000 1.051 28 M CA 0.320 55.661 55.300 0.067 0.000 0.988 28 M CB 0.109 32.501 32.600 -0.348 0.000 1.475 28 M HN 0.288 nan 8.290 nan 0.000 0.530 29 A N 1.316 124.343 122.820 0.344 0.000 2.304 29 A HA 0.487 4.844 4.320 0.062 0.000 0.271 29 A C -0.234 177.442 177.584 0.153 0.000 1.091 29 A CA -0.174 52.007 52.037 0.239 0.000 0.812 29 A CB 0.537 19.598 19.000 0.103 0.000 1.056 29 A HN 0.415 nan 8.150 nan 0.000 0.489 30 E N 0.955 121.214 120.200 0.098 0.000 2.191 30 E HA 0.343 4.731 4.350 0.062 0.000 0.263 30 E C -1.312 175.338 176.600 0.085 0.000 0.881 30 E CA -0.777 55.678 56.400 0.091 0.000 0.757 30 E CB 1.108 30.848 29.700 0.066 0.000 1.147 30 E HN 0.607 nan 8.360 nan 0.000 0.414 31 D N 2.630 123.121 120.400 0.152 0.000 2.751 31 D HA -0.226 4.452 4.640 0.062 0.000 0.233 31 D C 0.953 177.438 176.300 0.308 0.000 1.149 31 D CA 1.645 55.794 54.000 0.248 0.000 0.682 31 D CB -1.157 39.755 40.800 0.188 0.000 1.068 31 D HN 1.028 nan 8.370 nan 0.000 0.429 32 G N -1.470 107.461 108.800 0.219 0.000 2.267 32 G HA2 -0.349 3.649 3.960 0.062 0.000 0.257 32 G HA3 -0.349 3.649 3.960 0.062 0.000 0.257 32 G C 0.384 175.244 174.900 -0.068 0.000 0.998 32 G CA 0.564 45.666 45.100 0.005 0.000 0.620 32 G HN 0.349 nan 8.290 nan 0.000 0.529 33 M N 1.885 121.381 119.600 -0.173 0.000 2.162 33 M HA 0.456 4.974 4.480 0.062 0.000 0.356 33 M C 1.307 177.447 176.300 -0.268 0.000 1.303 33 M CA -0.933 54.172 55.300 -0.324 0.000 1.116 33 M CB 0.305 32.707 32.600 -0.330 0.000 1.632 33 M HN 0.475 nan 8.290 nan 0.000 0.469 34 I N 2.310 122.607 120.570 -0.456 0.000 3.079 34 I HA 0.488 4.695 4.170 0.062 0.000 0.295 34 I C 0.023 176.039 176.117 -0.168 0.000 1.094 34 I CA -0.505 60.452 61.300 -0.572 0.000 1.295 34 I CB 0.743 38.142 38.000 -1.002 0.000 1.443 34 I HN 0.795 nan 8.210 nan 0.000 0.607 35 N N 0.376 119.191 118.700 0.191 0.000 3.574 35 N HA 0.219 4.997 4.740 0.062 0.000 0.340 35 N C -0.164 175.500 175.510 0.256 0.000 1.650 35 N CA -0.548 52.612 53.050 0.184 0.000 0.762 35 N CB -0.044 38.553 38.487 0.182 0.000 2.206 35 N HN 0.629 nan 8.380 nan 0.000 0.621 36 D N -1.411 119.098 120.400 0.183 0.000 2.310 36 D HA -0.082 4.595 4.640 0.062 0.000 0.212 36 D C 0.836 177.248 176.300 0.187 0.000 0.965 36 D CA 0.540 54.636 54.000 0.159 0.000 0.879 36 D CB -0.015 40.838 40.800 0.088 0.000 0.921 36 D HN 0.504 nan 8.370 nan 0.000 0.510 37 W N 0.740 122.077 121.300 0.062 0.000 2.332 37 W HA -0.260 4.436 4.660 0.060 0.000 0.321 37 W C 1.562 178.071 176.519 -0.016 0.000 1.219 37 W CA 1.835 59.153 57.345 -0.045 0.000 1.277 37 W CB -0.680 28.651 29.460 -0.215 0.000 1.161 37 W HN 0.187 nan 8.180 nan 0.000 0.476 38 H N -1.567 117.615 119.070 0.187 0.000 2.319 38 H HA -0.233 4.360 4.556 0.063 0.000 0.299 38 H C 2.427 177.793 175.328 0.064 0.000 1.092 38 H CA 2.401 58.531 56.048 0.136 0.000 1.302 38 H CB -1.151 28.712 29.762 0.170 0.000 1.373 38 H HN 0.268 nan 8.280 nan 0.000 0.497 39 H N 0.699 119.836 119.070 0.111 0.000 2.267 39 H HA -0.121 4.473 4.556 0.063 0.000 0.297 39 H C 2.180 177.489 175.328 -0.031 0.000 1.080 39 H CA 2.033 58.103 56.048 0.037 0.000 1.278 39 H CB -0.200 29.574 29.762 0.019 0.000 1.365 39 H HN 0.217 nan 8.280 nan 0.000 0.489 40 V N 0.905 120.818 119.914 -0.001 0.000 2.343 40 V HA -0.249 3.908 4.120 0.062 0.000 0.247 40 V C 2.539 178.499 176.094 -0.224 0.000 1.051 40 V CA 2.235 64.467 62.300 -0.113 0.000 1.036 40 V CB -0.976 30.793 31.823 -0.091 0.000 0.654 40 V HN 0.552 nan 8.190 nan 0.000 0.451 41 H N 0.370 119.180 119.070 -0.433 0.000 2.290 41 H HA -0.150 4.442 4.556 0.061 0.000 0.298 41 H C 1.990 177.195 175.328 -0.204 0.000 1.087 41 H CA 2.201 57.988 56.048 -0.435 0.000 1.291 41 H CB -0.270 29.111 29.762 -0.636 0.000 1.369 41 H HN 0.338 nan 8.280 nan 0.000 0.492 42 L N -0.339 120.716 121.223 -0.280 0.000 2.072 42 L HA 0.009 4.386 4.340 0.062 0.000 0.205 42 L C 2.943 179.676 176.870 -0.228 0.000 1.079 42 L CA 0.779 55.465 54.840 -0.256 0.000 0.752 42 L CB -0.702 41.338 42.059 -0.032 0.000 0.906 42 L HN 0.446 nan 8.230 nan 0.000 0.436 43 A N 0.753 123.418 122.820 -0.258 0.000 1.865 43 A HA -0.183 4.175 4.320 0.062 0.000 0.217 43 A C 2.426 179.923 177.584 -0.144 0.000 1.191 43 A CA 2.003 53.895 52.037 -0.241 0.000 0.623 43 A CB -1.482 17.299 19.000 -0.366 0.000 0.826 43 A HN 0.430 nan 8.150 nan 0.000 0.444 44 G N -0.292 108.426 108.800 -0.137 0.000 2.469 44 G HA2 -0.226 3.771 3.960 0.062 0.000 0.219 44 G HA3 -0.226 3.771 3.960 0.062 0.000 0.219 44 G C 1.578 176.474 174.900 -0.007 0.000 1.150 44 G CA 1.154 46.228 45.100 -0.043 0.000 0.763 44 G HN 0.443 nan 8.290 nan 0.000 0.561 45 L N 0.569 121.716 121.223 -0.126 0.000 2.046 45 L HA -0.077 4.301 4.340 0.062 0.000 0.208 45 L C 3.451 180.290 176.870 -0.051 0.000 1.077 45 L CA 1.057 55.835 54.840 -0.104 0.000 0.747 45 L CB -0.464 41.431 42.059 -0.274 0.000 0.896 45 L HN 0.322 nan 8.230 nan 0.000 0.432 46 A N 0.255 123.028 122.820 -0.079 0.000 1.908 46 A HA -0.220 4.137 4.320 0.062 0.000 0.218 46 A C 2.332 179.911 177.584 -0.008 0.000 1.181 46 A CA 1.589 53.596 52.037 -0.050 0.000 0.627 46 A CB -0.506 18.455 19.000 -0.066 0.000 0.818 46 A HN 0.356 nan 8.150 nan 0.000 0.445 47 R N -0.772 119.730 120.500 0.003 0.000 2.189 47 R HA -0.058 4.320 4.340 0.062 0.000 0.223 47 R C 2.169 178.476 176.300 0.012 0.000 1.092 47 R CA 0.722 56.824 56.100 0.004 0.000 0.989 47 R CB -0.501 29.809 30.300 0.017 0.000 0.876 47 R HN 0.528 nan 8.270 nan 0.000 0.457 48 G N -0.293 108.567 108.800 0.101 0.000 2.470 48 G HA2 -0.070 3.928 3.960 0.062 0.000 0.220 48 G HA3 -0.070 3.928 3.960 0.062 0.000 0.220 48 G C 0.999 175.993 174.900 0.156 0.000 1.121 48 G CA 0.959 46.155 45.100 0.159 0.000 0.766 48 G HN 0.506 nan 8.290 nan 0.000 0.553 49 G N -1.422 107.460 108.800 0.136 0.000 2.336 49 G HA2 0.201 4.198 3.960 0.062 0.000 0.194 49 G HA3 0.201 4.198 3.960 0.062 0.000 0.194 49 G C 0.592 175.599 174.900 0.179 0.000 0.999 49 G CA 0.313 45.514 45.100 0.169 0.000 0.669 49 G HN 1.317 nan 8.290 nan 0.000 0.482 50 A N 0.790 123.712 122.820 0.170 0.000 2.561 50 A HA 0.541 4.898 4.320 0.062 0.000 0.234 50 A C 1.803 179.404 177.584 0.028 0.000 1.055 50 A CA 1.506 53.606 52.037 0.106 0.000 0.756 50 A CB 0.331 19.335 19.000 0.007 0.000 0.986 50 A HN 1.553 nan 8.150 nan 0.000 0.505 51 G N 0.552 109.353 108.800 0.002 0.000 2.421 51 G HA2 0.254 4.252 3.960 0.062 0.000 0.217 51 G HA3 0.254 4.252 3.960 0.062 0.000 0.217 51 G C 0.316 175.171 174.900 -0.074 0.000 1.143 51 G CA 1.369 46.459 45.100 -0.015 0.000 0.784 51 G HN 1.008 nan 8.290 nan 0.000 0.541 52 L N -0.511 120.625 121.223 -0.146 0.000 2.455 52 L HA 0.745 5.122 4.340 0.062 0.000 0.264 52 L C -1.798 174.931 176.870 -0.235 0.000 0.968 52 L CA -1.154 53.535 54.840 -0.252 0.000 0.827 52 L CB 2.395 44.161 42.059 -0.488 0.000 1.317 52 L HN -0.045 nan 8.230 nan 0.000 0.407 53 L N 6.180 127.286 121.223 -0.195 0.000 2.342 53 L HA 0.658 5.035 4.340 0.062 0.000 0.276 53 L C -1.395 175.414 176.870 -0.103 0.000 0.997 53 L CA -0.365 54.385 54.840 -0.150 0.000 0.838 53 L CB 1.692 43.687 42.059 -0.107 0.000 1.224 53 L HN 0.392 nan 8.230 nan 0.000 0.416 54 V N 5.997 125.844 119.914 -0.113 0.000 2.364 54 V HA 0.332 4.489 4.120 0.062 0.000 0.272 54 V C 0.469 176.573 176.094 0.017 0.000 1.036 54 V CA -0.710 61.557 62.300 -0.055 0.000 0.880 54 V CB 1.285 33.062 31.823 -0.077 0.000 0.991 54 V HN 0.555 nan 8.190 nan 0.000 0.460 55 V N 5.890 125.842 119.914 0.063 0.000 2.763 55 V HA 0.038 4.195 4.120 0.062 0.000 0.306 55 V C 1.046 177.179 176.094 0.064 0.000 1.059 55 V CA -0.299 62.073 62.300 0.121 0.000 1.138 55 V CB 0.635 32.570 31.823 0.187 0.000 0.940 55 V HN 1.088 nan 8.190 nan 0.000 0.489 56 E N 3.944 124.221 120.200 0.129 0.000 2.485 56 E HA 0.089 4.477 4.350 0.062 0.000 0.266 56 E C 0.310 176.935 176.600 0.042 0.000 1.090 56 E CA -0.087 56.368 56.400 0.092 0.000 0.987 56 E CB 0.435 30.205 29.700 0.115 0.000 0.974 56 E HN 0.839 nan 8.360 nan 0.000 0.455 57 A N 3.093 125.938 122.820 0.041 0.000 2.558 57 A HA 0.016 4.373 4.320 0.062 0.000 0.262 57 A C -0.132 177.468 177.584 0.027 0.000 1.049 57 A CA 0.613 52.683 52.037 0.055 0.000 0.804 57 A CB -0.531 18.553 19.000 0.140 0.000 0.957 57 A HN 0.520 nan 8.150 nan 0.000 0.520 58 T N 2.875 117.419 114.554 -0.016 0.000 2.786 58 T HA 0.555 4.942 4.350 0.062 0.000 0.283 58 T C 0.395 175.069 174.700 -0.042 0.000 0.992 58 T CA 0.360 62.453 62.100 -0.012 0.000 0.954 58 T CB 1.370 70.192 68.868 -0.076 0.000 0.934 58 T HN 1.077 nan 8.240 nan 0.000 0.440 59 A N 2.549 125.380 122.820 0.019 0.000 2.450 59 A HA 0.372 4.729 4.320 0.062 0.000 0.255 59 A C 1.601 179.187 177.584 0.004 0.000 1.096 59 A CA -0.495 51.541 52.037 -0.001 0.000 0.778 59 A CB 0.048 19.089 19.000 0.068 0.000 1.031 59 A HN 1.003 nan 8.150 nan 0.000 0.494 60 V N -0.330 119.492 119.914 -0.154 0.000 3.306 60 V HA 0.489 4.646 4.120 0.062 0.000 0.264 60 V C 0.728 176.808 176.094 -0.024 0.000 1.149 60 V CA 1.051 63.248 62.300 -0.172 0.000 1.143 60 V CB -1.444 30.068 31.823 -0.518 0.000 0.767 60 V HN 1.585 nan 8.190 nan 0.000 0.476 61 A N -0.746 122.027 122.820 -0.079 0.000 2.574 61 A HA 0.781 5.138 4.320 0.062 0.000 0.297 61 A C -2.311 174.867 177.584 -0.678 0.000 1.062 61 A CA -0.976 50.887 52.037 -0.289 0.000 0.686 61 A CB 1.077 19.986 19.000 -0.151 0.000 1.285 61 A HN 0.022 nan 8.150 nan 0.000 0.403 62 P HA -0.220 nan 4.420 nan 0.000 0.216 62 P C 1.277 177.892 177.300 -1.141 0.000 1.157 62 P CA 1.958 64.111 63.100 -1.580 0.000 0.880 62 P CB 0.204 31.051 31.700 -1.422 0.000 0.791 63 E N -0.033 119.640 120.200 -0.878 0.000 2.418 63 E HA -0.057 4.331 4.350 0.062 0.000 0.197 63 E C 1.757 178.188 176.600 -0.282 0.000 1.026 63 E CA 1.527 57.508 56.400 -0.697 0.000 0.862 63 E CB -1.426 28.136 29.700 -0.231 0.000 0.799 63 E HN 0.229 nan 8.360 nan 0.000 0.518 64 G N 0.985 109.392 108.800 -0.655 0.000 2.985 64 G HA2 -0.013 3.984 3.960 0.062 0.000 0.209 64 G HA3 -0.013 3.984 3.960 0.062 0.000 0.209 64 G C 0.649 175.350 174.900 -0.332 0.000 1.165 64 G CA -0.553 43.943 45.100 -1.006 0.000 0.776 64 G HN 0.057 nan 8.290 nan 0.000 0.541 65 R N -0.234 120.190 120.500 -0.126 0.000 2.590 65 R HA 0.244 4.622 4.340 0.062 0.000 0.274 65 R C 1.132 177.577 176.300 0.242 0.000 1.061 65 R CA -0.325 55.831 56.100 0.094 0.000 1.081 65 R CB 0.930 31.324 30.300 0.156 0.000 0.984 65 R HN 0.119 nan 8.270 nan 0.000 0.448 66 I N 0.517 121.163 120.570 0.127 0.000 2.202 66 I HA -0.190 4.017 4.170 0.062 0.000 0.242 66 I C 1.287 177.517 176.117 0.188 0.000 1.091 66 I CA 1.326 62.704 61.300 0.130 0.000 1.368 66 I CB -0.207 37.862 38.000 0.114 0.000 1.058 66 I HN 0.723 nan 8.210 nan 0.000 0.410 67 T N -4.172 110.544 114.554 0.269 0.000 2.841 67 T HA 0.363 4.750 4.350 0.062 0.000 0.296 67 T C -2.431 172.489 174.700 0.367 0.000 1.166 67 T CA -1.688 60.555 62.100 0.237 0.000 1.007 67 T CB 1.650 70.630 68.868 0.187 0.000 1.253 67 T HN -0.318 nan 8.240 nan 0.000 0.511 68 P HA 0.162 nan 4.420 nan 0.000 0.231 68 P C 1.196 178.627 177.300 0.218 0.000 1.158 68 P CA 0.692 63.973 63.100 0.301 0.000 0.763 68 P CB -0.221 31.605 31.700 0.211 0.000 0.805 69 G N -2.146 106.777 108.800 0.205 0.000 3.159 69 G HA2 0.026 4.023 3.960 0.062 0.000 0.232 69 G HA3 0.026 4.023 3.960 0.062 0.000 0.232 69 G C 0.097 175.121 174.900 0.208 0.000 1.116 69 G CA -0.019 45.201 45.100 0.200 0.000 0.767 69 G HN 0.222 nan 8.290 nan 0.000 0.547 70 C N 1.670 121.092 119.300 0.203 0.000 2.644 70 C HA 0.630 5.127 4.460 0.062 0.000 0.417 70 C C 1.381 176.458 174.990 0.145 0.000 1.304 70 C CA -0.869 58.234 59.018 0.142 0.000 2.035 70 C CB 0.179 28.001 27.740 0.137 0.000 2.673 70 C HN 0.590 nan 8.230 nan 0.000 0.602 71 A N 2.635 125.520 122.820 0.108 0.000 2.406 71 A HA 0.617 4.975 4.320 0.062 0.000 0.243 71 A C 0.544 178.185 177.584 0.096 0.000 1.082 71 A CA 0.367 52.447 52.037 0.071 0.000 0.786 71 A CB 0.010 19.072 19.000 0.104 0.000 1.029 71 A HN 1.247 nan 8.150 nan 0.000 0.495 72 G N -1.286 107.513 108.800 -0.001 0.000 2.642 72 G HA2 0.555 4.552 3.960 0.062 0.000 0.293 72 G HA3 0.555 4.552 3.960 0.062 0.000 0.293 72 G C -0.707 174.061 174.900 -0.219 0.000 1.341 72 G CA -0.311 44.673 45.100 -0.195 0.000 0.916 72 G HN 0.957 nan 8.290 nan 0.000 0.474 73 I N 0.866 121.292 120.570 -0.240 0.000 3.114 73 I HA 0.239 4.446 4.170 0.062 0.000 0.326 73 I C 0.331 176.345 176.117 -0.172 0.000 1.510 73 I CA -0.768 60.446 61.300 -0.144 0.000 0.918 73 I CB 0.112 38.060 38.000 -0.086 0.000 1.561 73 I HN 0.685 nan 8.210 nan 0.000 0.565 74 W N 1.921 123.025 121.300 -0.327 0.000 3.353 74 W HA 0.466 5.163 4.660 0.062 0.000 0.304 74 W C 0.367 176.788 176.519 -0.163 0.000 1.273 74 W CA -0.175 57.015 57.345 -0.258 0.000 1.773 74 W CB -0.804 28.474 29.460 -0.304 0.000 1.095 74 W HN 0.200 nan 8.180 nan 0.000 0.676 75 S N -1.123 114.495 115.700 -0.136 0.000 2.607 75 S HA 0.255 4.762 4.470 0.062 0.000 0.273 75 S C 0.126 174.774 174.600 0.080 0.000 1.148 75 S CA -0.467 57.773 58.200 0.067 0.000 0.833 75 S CB 1.448 64.751 63.200 0.171 0.000 1.130 75 S HN -0.087 nan 8.310 nan 0.000 0.470 76 D N 1.316 121.766 120.400 0.082 0.000 2.218 76 D HA 0.083 4.761 4.640 0.062 0.000 0.204 76 D C 2.043 178.381 176.300 0.064 0.000 0.976 76 D CA 1.669 55.712 54.000 0.072 0.000 0.853 76 D CB -0.482 40.353 40.800 0.058 0.000 0.939 76 D HN 0.688 nan 8.370 nan 0.000 0.481 77 A N 0.074 122.924 122.820 0.050 0.000 1.929 77 A HA -0.167 4.190 4.320 0.062 0.000 0.216 77 A C 1.747 179.285 177.584 -0.077 0.000 1.176 77 A CA 1.233 53.257 52.037 -0.023 0.000 0.628 77 A CB -0.687 18.274 19.000 -0.065 0.000 0.816 77 A HN 0.235 nan 8.150 nan 0.000 0.444 78 H N -0.109 118.875 119.070 -0.143 0.000 2.353 78 H HA 0.048 4.641 4.556 0.062 0.000 0.300 78 H C 2.452 177.808 175.328 0.047 0.000 1.090 78 H CA 1.694 57.637 56.048 -0.175 0.000 1.327 78 H CB -0.215 29.326 29.762 -0.368 0.000 1.383 78 H HN 0.503 nan 8.280 nan 0.000 0.508 79 A N 0.718 123.676 122.820 0.231 0.000 1.877 79 A HA -0.239 4.118 4.320 0.062 0.000 0.216 79 A C 2.144 179.894 177.584 0.278 0.000 1.186 79 A CA 1.769 53.989 52.037 0.305 0.000 0.620 79 A CB -0.516 18.588 19.000 0.174 0.000 0.822 79 A HN 0.488 nan 8.150 nan 0.000 0.443 80 Q N -0.664 119.216 119.800 0.134 0.000 2.226 80 Q HA -0.068 4.310 4.340 0.062 0.000 0.204 80 Q C 2.275 178.304 176.000 0.048 0.000 0.975 80 Q CA 1.097 56.949 55.803 0.081 0.000 0.866 80 Q CB -0.391 28.366 28.738 0.032 0.000 0.915 80 Q HN 0.701 nan 8.270 nan 0.000 0.440 81 A N 0.121 122.934 122.820 -0.012 0.000 2.019 81 A HA -0.150 4.207 4.320 0.062 0.000 0.219 81 A C 1.545 179.058 177.584 -0.119 0.000 1.164 81 A CA 0.989 52.950 52.037 -0.127 0.000 0.644 81 A CB -0.550 18.281 19.000 -0.281 0.000 0.805 81 A HN 0.321 nan 8.150 nan 0.000 0.449 82 F N -0.715 119.259 119.950 0.040 0.000 2.502 82 F HA -0.049 4.515 4.527 0.061 0.000 0.298 82 F C 2.227 178.032 175.800 0.008 0.000 1.111 82 F CA 0.751 58.801 58.000 0.083 0.000 1.445 82 F CB -0.231 38.912 39.000 0.238 0.000 1.081 82 F HN 0.022 nan 8.300 nan 0.000 0.558 83 V N 1.148 121.150 119.914 0.148 0.000 2.255 83 V HA -0.239 3.918 4.120 0.062 0.000 0.247 83 V C -0.237 175.873 176.094 0.028 0.000 1.051 83 V CA 2.073 64.406 62.300 0.055 0.000 1.018 83 V CB -1.645 30.203 31.823 0.041 0.000 0.641 83 V HN 0.169 nan 8.190 nan 0.000 0.445 84 P HA -0.105 nan 4.420 nan 0.000 0.216 84 P C 1.891 179.277 177.300 0.142 0.000 1.150 84 P CA 1.298 64.444 63.100 0.078 0.000 0.837 84 P CB -0.099 31.631 31.700 0.050 0.000 0.786 85 V N -0.568 119.443 119.914 0.163 0.000 2.358 85 V HA -0.179 3.978 4.120 0.062 0.000 0.246 85 V C 2.501 178.585 176.094 -0.016 0.000 1.047 85 V CA 1.590 63.955 62.300 0.108 0.000 1.035 85 V CB -1.242 30.677 31.823 0.159 0.000 0.658 85 V HN -0.040 nan 8.190 nan 0.000 0.452 86 V N -0.133 119.731 119.914 -0.083 0.000 2.392 86 V HA -0.328 3.830 4.120 0.062 0.000 0.249 86 V C 2.493 178.503 176.094 -0.139 0.000 1.059 86 V CA 2.131 64.281 62.300 -0.249 0.000 1.051 86 V CB -0.683 30.844 31.823 -0.494 0.000 0.658 86 V HN 0.624 nan 8.190 nan 0.000 0.455 87 Q N -0.508 119.248 119.800 -0.074 0.000 2.172 87 Q HA -0.073 4.305 4.340 0.062 0.000 0.200 87 Q C 2.393 178.373 176.000 -0.032 0.000 0.964 87 Q CA 1.461 57.237 55.803 -0.044 0.000 0.855 87 Q CB -0.326 28.401 28.738 -0.017 0.000 0.918 87 Q HN 0.675 nan 8.270 nan 0.000 0.444 88 A N 1.003 123.807 122.820 -0.027 0.000 1.930 88 A HA -0.130 4.227 4.320 0.062 0.000 0.217 88 A C 2.029 179.566 177.584 -0.079 0.000 1.175 88 A CA 0.902 52.907 52.037 -0.053 0.000 0.627 88 A CB -0.499 18.429 19.000 -0.121 0.000 0.815 88 A HN 0.270 nan 8.150 nan 0.000 0.443 89 I N -0.495 120.024 120.570 -0.085 0.000 2.226 89 I HA -0.274 3.934 4.170 0.062 0.000 0.245 89 I C 2.454 178.541 176.117 -0.050 0.000 1.100 89 I CA 1.569 62.826 61.300 -0.072 0.000 1.374 89 I CB -0.263 37.699 38.000 -0.063 0.000 1.057 89 I HN 0.271 nan 8.210 nan 0.000 0.413 90 K N 0.907 121.278 120.400 -0.049 0.000 2.057 90 K HA -0.096 4.261 4.320 0.062 0.000 0.206 90 K C 2.293 178.879 176.600 -0.024 0.000 1.050 90 K CA 1.365 57.634 56.287 -0.031 0.000 0.935 90 K CB -0.279 32.201 32.500 -0.033 0.000 0.715 90 K HN 0.288 nan 8.250 nan 0.000 0.439 91 A N 1.453 124.256 122.820 -0.029 0.000 1.986 91 A HA -0.157 4.200 4.320 0.062 0.000 0.220 91 A C 2.208 179.777 177.584 -0.025 0.000 1.171 91 A CA 1.964 53.986 52.037 -0.024 0.000 0.640 91 A CB -0.557 18.428 19.000 -0.024 0.000 0.811 91 A HN 0.349 nan 8.150 nan 0.000 0.451 92 A N -2.210 120.590 122.820 -0.032 0.000 2.238 92 A HA 0.418 4.776 4.320 0.062 0.000 0.208 92 A C 1.795 179.372 177.584 -0.012 0.000 1.177 92 A CA 1.172 53.191 52.037 -0.031 0.000 0.804 92 A CB -0.804 18.171 19.000 -0.042 0.000 0.823 92 A HN 1.896 nan 8.150 nan 0.000 0.482 93 G N -1.247 107.550 108.800 -0.005 0.000 2.175 93 G HA2 -0.211 3.786 3.960 0.062 0.000 0.244 93 G HA3 -0.211 3.786 3.960 0.062 0.000 0.244 93 G C 0.416 175.324 174.900 0.013 0.000 0.982 93 G CA 0.492 45.599 45.100 0.011 0.000 0.641 93 G HN 0.869 nan 8.290 nan 0.000 0.527 94 S N -0.986 114.713 115.700 -0.002 0.000 2.646 94 S HA 0.661 5.168 4.470 0.062 0.000 0.276 94 S C 0.557 175.151 174.600 -0.009 0.000 1.222 94 S CA -0.222 57.972 58.200 -0.011 0.000 1.014 94 S CB 1.496 64.678 63.200 -0.030 0.000 0.991 94 S HN 0.770 nan 8.310 nan 0.000 0.533 95 V N 5.937 125.841 119.914 -0.016 0.000 2.406 95 V HA 0.374 4.531 4.120 0.062 0.000 0.272 95 V C -2.049 174.055 176.094 0.017 0.000 1.043 95 V CA -1.687 60.622 62.300 0.015 0.000 0.915 95 V CB 1.105 32.945 31.823 0.029 0.000 0.988 95 V HN 0.715 nan 8.190 nan 0.000 0.466 96 P HA 0.345 nan 4.420 nan 0.000 0.287 96 P C -0.099 177.423 177.300 0.369 0.000 1.294 96 P CA 0.178 63.362 63.100 0.139 0.000 0.776 96 P CB 1.536 33.227 31.700 -0.015 0.000 0.889 97 G N 2.983 111.971 108.800 0.313 0.000 2.511 97 G HA2 0.727 4.724 3.960 0.062 0.000 0.318 97 G HA3 0.727 4.724 3.960 0.062 0.000 0.318 97 G C -1.529 173.454 174.900 0.140 0.000 1.210 97 G CA -0.855 44.440 45.100 0.324 0.000 0.969 97 G HN 0.566 nan 8.290 nan 0.000 0.484 98 I N -0.544 119.920 120.570 -0.178 0.000 2.656 98 I HA 0.388 4.596 4.170 0.062 0.000 0.292 98 I C -0.755 175.170 176.117 -0.320 0.000 1.144 98 I CA -0.794 60.216 61.300 -0.482 0.000 1.038 98 I CB 2.373 39.573 38.000 -1.334 0.000 1.244 98 I HN 0.525 nan 8.210 nan 0.000 0.420 99 Q N 7.947 127.611 119.800 -0.227 0.000 2.296 99 Q HA 0.528 4.905 4.340 0.062 0.000 0.257 99 Q C -1.197 174.694 176.000 -0.182 0.000 0.942 99 Q CA -0.717 54.979 55.803 -0.180 0.000 0.939 99 Q CB 1.267 29.923 28.738 -0.137 0.000 1.198 99 Q HN 0.671 nan 8.270 nan 0.000 0.429 100 I N 0.433 120.902 120.570 -0.169 0.000 2.525 100 I HA 0.934 5.142 4.170 0.062 0.000 0.301 100 I C -0.907 175.217 176.117 0.011 0.000 0.992 100 I CA -0.814 60.398 61.300 -0.147 0.000 1.162 100 I CB 1.932 39.798 38.000 -0.223 0.000 1.332 100 I HN 0.625 nan 8.210 nan 0.000 0.458 101 A N 3.945 126.734 122.820 -0.051 0.000 2.606 101 A HA 0.673 5.030 4.320 0.062 0.000 0.293 101 A C -1.707 175.908 177.584 0.053 0.000 1.082 101 A CA -0.469 51.645 52.037 0.128 0.000 0.685 101 A CB 1.608 20.699 19.000 0.153 0.000 1.284 101 A HN 0.904 nan 8.150 nan 0.000 0.408 102 H N 1.242 120.404 119.070 0.154 0.000 3.018 102 H HA 0.570 5.164 4.556 0.062 0.000 0.334 102 H C 0.351 175.751 175.328 0.121 0.000 0.983 102 H CA 0.210 56.338 56.048 0.132 0.000 1.363 102 H CB 1.847 31.785 29.762 0.293 0.000 1.668 102 H HN 0.827 nan 8.280 nan 0.000 0.513 103 A N 3.676 126.522 122.820 0.044 0.000 2.239 103 A HA 0.219 4.576 4.320 0.062 0.000 0.209 103 A C 1.706 179.549 177.584 0.432 0.000 1.171 103 A CA 1.015 53.082 52.037 0.050 0.000 0.768 103 A CB -0.584 18.349 19.000 -0.112 0.000 0.790 103 A HN 1.123 nan 8.150 nan 0.000 0.478 104 G N 1.011 110.148 108.800 0.561 0.000 2.651 104 G HA2 -0.470 3.528 3.960 0.062 0.000 0.315 104 G HA3 -0.470 3.528 3.960 0.062 0.000 0.315 104 G C 1.103 176.178 174.900 0.293 0.000 1.258 104 G CA 1.287 46.626 45.100 0.398 0.000 1.002 104 G HN 1.121 nan 8.290 nan 0.000 0.551 105 R N 0.725 121.357 120.500 0.220 0.000 2.276 105 R HA 0.207 4.584 4.340 0.062 0.000 0.203 105 R C 1.895 178.333 176.300 0.230 0.000 1.017 105 R CA 1.545 57.756 56.100 0.186 0.000 1.010 105 R CB -0.167 30.222 30.300 0.148 0.000 0.900 105 R HN 0.487 nan 8.270 nan 0.000 0.469 106 K N 0.948 121.476 120.400 0.214 0.000 2.444 106 K HA 0.209 4.567 4.320 0.062 0.000 0.193 106 K C 0.553 177.235 176.600 0.137 0.000 1.024 106 K CA 0.146 56.490 56.287 0.095 0.000 1.077 106 K CB 0.628 33.195 32.500 0.111 0.000 0.833 106 K HN 0.236 nan 8.250 nan 0.000 0.517 107 A N 0.978 123.925 122.820 0.211 0.000 2.292 107 A HA 0.159 4.517 4.320 0.062 0.000 0.265 107 A C 0.742 178.283 177.584 -0.072 0.000 1.133 107 A CA 0.086 52.213 52.037 0.150 0.000 0.807 107 A CB 0.207 19.393 19.000 0.310 0.000 1.102 107 A HN 0.212 nan 8.150 nan 0.000 0.502 108 S N -2.513 112.877 115.700 -0.516 0.000 3.631 108 S HA -0.006 4.502 4.470 0.062 0.000 0.366 108 S C 0.067 174.421 174.600 -0.410 0.000 0.993 108 S CA 0.803 58.296 58.200 -1.178 0.000 1.167 108 S CB -1.796 60.490 63.200 -1.523 0.000 0.909 108 S HN 2.338 nan 8.310 nan 0.000 0.478 109 A N 1.838 124.512 122.820 -0.243 0.000 2.350 109 A HA 0.774 5.131 4.320 0.062 0.000 0.318 109 A C 0.171 177.660 177.584 -0.158 0.000 1.132 109 A CA -0.752 51.185 52.037 -0.166 0.000 0.811 109 A CB 0.614 19.488 19.000 -0.210 0.000 1.313 109 A HN 0.573 nan 8.150 nan 0.000 0.454 110 N N 0.677 119.277 118.700 -0.167 0.000 2.444 110 N HA 0.133 4.910 4.740 0.062 0.000 0.255 110 N C -0.127 175.183 175.510 -0.332 0.000 1.255 110 N CA -0.016 52.906 53.050 -0.214 0.000 0.933 110 N CB 0.503 38.870 38.487 -0.199 0.000 1.143 110 N HN 0.567 nan 8.380 nan 0.000 0.453 111 R N 1.308 121.509 120.500 -0.498 0.000 2.756 111 R HA -0.021 4.357 4.340 0.062 0.000 0.264 111 R C -1.342 174.424 176.300 -0.890 0.000 1.026 111 R CA -0.879 54.652 56.100 -0.948 0.000 1.121 111 R CB -0.054 29.427 30.300 -1.364 0.000 0.999 111 R HN 0.401 nan 8.270 nan 0.000 0.449 112 P HA -0.164 nan 4.420 nan 0.000 0.218 112 P C 0.379 177.543 177.300 -0.226 0.000 1.148 112 P CA 1.314 64.147 63.100 -0.445 0.000 0.822 112 P CB 0.007 31.532 31.700 -0.292 0.000 0.784 113 W N -0.694 120.476 121.300 -0.218 0.000 3.345 113 W HA 0.313 5.011 4.660 0.064 0.000 0.282 113 W C 0.247 176.695 176.519 -0.119 0.000 1.302 113 W CA -0.106 57.152 57.345 -0.145 0.000 1.724 113 W CB -0.859 28.524 29.460 -0.129 0.000 1.104 113 W HN -0.051 nan 8.180 nan 0.000 0.694 114 E N 0.321 120.311 120.200 -0.350 0.000 2.995 114 E HA 0.330 4.717 4.350 0.062 0.000 0.203 114 E C 1.331 177.822 176.600 -0.181 0.000 0.980 114 E CA 0.209 56.461 56.400 -0.248 0.000 1.172 114 E CB 0.594 30.078 29.700 -0.361 0.000 1.088 114 E HN 0.364 nan 8.360 nan 0.000 0.463 115 G N 1.608 110.322 108.800 -0.142 0.000 2.307 115 G HA2 -0.300 3.697 3.960 0.062 0.000 0.210 115 G HA3 -0.300 3.697 3.960 0.062 0.000 0.210 115 G C 0.544 175.376 174.900 -0.113 0.000 1.005 115 G CA -0.074 44.964 45.100 -0.104 0.000 0.634 115 G HN 0.389 nan 8.290 nan 0.000 0.496 116 D N 1.117 121.414 120.400 -0.171 0.000 3.039 116 D HA -0.135 4.543 4.640 0.062 0.000 0.222 116 D C 0.202 176.479 176.300 -0.037 0.000 1.179 116 D CA 2.209 56.118 54.000 -0.152 0.000 0.880 116 D CB -0.791 39.917 40.800 -0.154 0.000 1.115 116 D HN 0.981 nan 8.370 nan 0.000 0.416 117 D N -1.615 118.753 120.400 -0.054 0.000 2.450 117 D HA 0.285 4.962 4.640 0.062 0.000 0.238 117 D C 0.146 176.391 176.300 -0.091 0.000 1.020 117 D CA -0.638 53.349 54.000 -0.022 0.000 1.010 117 D CB 0.296 41.111 40.800 0.026 0.000 1.342 117 D HN 0.009 nan 8.370 nan 0.000 0.530 118 H N 0.043 119.054 119.070 -0.099 0.000 3.064 118 H HA 0.113 4.707 4.556 0.063 0.000 0.329 118 H C 0.328 175.572 175.328 -0.140 0.000 1.020 118 H CA 0.224 56.184 56.048 -0.146 0.000 1.402 118 H CB 0.306 29.985 29.762 -0.137 0.000 1.379 118 H HN 0.289 nan 8.280 nan 0.000 0.594 119 I N 2.458 123.012 120.570 -0.026 0.000 2.710 119 I HA -0.015 4.192 4.170 0.062 0.000 0.286 119 I C 1.177 177.249 176.117 -0.074 0.000 1.181 119 I CA -0.165 61.084 61.300 -0.086 0.000 1.430 119 I CB 0.507 38.415 38.000 -0.152 0.000 1.367 119 I HN 0.563 nan 8.210 nan 0.000 0.577 120 A N 4.973 127.761 122.820 -0.053 0.000 2.466 120 A HA 0.350 4.708 4.320 0.062 0.000 0.238 120 A C 1.431 178.984 177.584 -0.053 0.000 1.074 120 A CA 0.375 52.386 52.037 -0.044 0.000 0.774 120 A CB 0.224 19.206 19.000 -0.029 0.000 1.015 120 A HN 0.981 nan 8.150 nan 0.000 0.498 121 A N 1.165 123.956 122.820 -0.048 0.000 1.884 121 A HA -0.202 4.155 4.320 0.062 0.000 0.219 121 A C 1.204 178.770 177.584 -0.031 0.000 1.197 121 A CA 2.258 54.267 52.037 -0.046 0.000 0.637 121 A CB -0.767 18.211 19.000 -0.037 0.000 0.827 121 A HN 0.938 nan 8.150 nan 0.000 0.450 122 D N -0.843 119.544 120.400 -0.021 0.000 2.460 122 D HA 0.163 4.841 4.640 0.062 0.000 0.229 122 D C -0.266 176.030 176.300 -0.007 0.000 1.170 122 D CA -0.282 53.711 54.000 -0.011 0.000 0.827 122 D CB -0.166 40.629 40.800 -0.008 0.000 0.973 122 D HN 0.276 nan 8.370 nan 0.000 0.496 123 D N 0.799 121.191 120.400 -0.013 0.000 2.249 123 D HA 0.022 4.699 4.640 0.062 0.000 0.246 123 D C 1.276 177.581 176.300 0.008 0.000 1.114 123 D CA -0.074 53.922 54.000 -0.007 0.000 0.854 123 D CB 1.548 42.336 40.800 -0.020 0.000 1.132 123 D HN 0.076 nan 8.370 nan 0.000 0.461 124 T N 1.558 116.126 114.554 0.022 0.000 3.098 124 T HA -0.031 4.356 4.350 0.062 0.000 0.266 124 T C 1.444 176.186 174.700 0.070 0.000 1.145 124 T CA 0.606 62.731 62.100 0.040 0.000 1.092 124 T CB -0.008 68.882 68.868 0.037 0.000 0.908 124 T HN 0.378 nan 8.240 nan 0.000 0.526 125 R N 0.646 121.187 120.500 0.070 0.000 2.246 125 R HA 0.293 4.671 4.340 0.062 0.000 0.199 125 R C 1.601 178.016 176.300 0.191 0.000 0.984 125 R CA 0.207 56.383 56.100 0.126 0.000 1.015 125 R CB -0.008 30.348 30.300 0.094 0.000 0.930 125 R HN 0.484 nan 8.270 nan 0.000 0.475 126 G N 0.732 109.576 108.800 0.073 0.000 2.621 126 G HA2 0.270 4.267 3.960 0.062 0.000 0.271 126 G HA3 0.270 4.267 3.960 0.062 0.000 0.271 126 G C -0.877 174.120 174.900 0.162 0.000 1.236 126 G CA -0.481 44.583 45.100 -0.060 0.000 0.958 126 G HN 0.339 nan 8.290 nan 0.000 0.512 127 W N -1.552 119.730 121.300 -0.030 0.000 3.066 127 W HA 0.612 5.309 4.660 0.062 0.000 0.330 127 W C -0.679 175.812 176.519 -0.046 0.000 1.253 127 W CA -1.302 56.019 57.345 -0.040 0.000 1.187 127 W CB 0.893 30.322 29.460 -0.052 0.000 1.434 127 W HN 0.676 nan 8.180 nan 0.000 0.572 128 E N 1.740 122.056 120.200 0.193 0.000 2.384 128 E HA 0.311 4.699 4.350 0.062 0.000 0.266 128 E C 0.301 177.014 176.600 0.188 0.000 1.012 128 E CA 0.094 56.548 56.400 0.091 0.000 0.901 128 E CB 0.915 30.659 29.700 0.074 0.000 0.967 128 E HN 0.468 nan 8.360 nan 0.000 0.435 129 T N 2.243 116.832 114.554 0.059 0.000 2.918 129 T HA 0.559 4.947 4.350 0.062 0.000 0.283 129 T C 0.429 175.199 174.700 0.117 0.000 1.001 129 T CA -0.886 61.291 62.100 0.129 0.000 1.041 129 T CB 0.681 69.576 68.868 0.045 0.000 1.028 129 T HN 0.479 nan 8.240 nan 0.000 0.511 130 I N -1.538 119.129 120.570 0.162 0.000 2.892 130 I HA 0.948 5.155 4.170 0.062 0.000 0.306 130 I C -0.601 175.545 176.117 0.047 0.000 1.078 130 I CA -1.633 59.720 61.300 0.088 0.000 1.032 130 I CB 1.847 39.898 38.000 0.085 0.000 1.229 130 I HN 1.055 nan 8.210 nan 0.000 0.435 131 A N 3.872 126.666 122.820 -0.045 0.000 2.540 131 A HA 0.699 5.057 4.320 0.062 0.000 0.291 131 A C -2.675 174.730 177.584 -0.299 0.000 1.083 131 A CA -1.034 50.913 52.037 -0.150 0.000 0.650 131 A CB 0.632 19.579 19.000 -0.089 0.000 1.292 131 A HN 0.509 nan 8.150 nan 0.000 0.435 132 P HA -0.020 nan 4.420 nan 0.000 0.215 132 P C 0.471 177.586 177.300 -0.308 0.000 1.157 132 P CA 1.691 64.348 63.100 -0.738 0.000 0.874 132 P CB 0.208 31.286 31.700 -1.038 0.000 0.790 133 S N -2.150 113.416 115.700 -0.224 0.000 2.569 133 S HA 0.614 5.122 4.470 0.062 0.000 0.280 133 S C -0.562 173.990 174.600 -0.079 0.000 1.111 133 S CA -0.603 57.526 58.200 -0.119 0.000 0.887 133 S CB 1.869 65.010 63.200 -0.098 0.000 1.095 133 S HN 0.025 nan 8.310 nan 0.000 0.476 134 A N 2.650 125.439 122.820 -0.051 0.000 3.026 134 A HA 0.515 4.873 4.320 0.062 0.000 0.272 134 A C -0.261 177.308 177.584 -0.025 0.000 1.782 134 A CA 0.022 52.039 52.037 -0.034 0.000 1.451 134 A CB -1.146 17.838 19.000 -0.027 0.000 1.081 134 A HN 0.639 nan 8.150 nan 0.000 0.611 135 I N 0.957 121.515 120.570 -0.020 0.000 2.569 135 I HA 0.508 4.715 4.170 0.062 0.000 0.290 135 I C 0.413 176.541 176.117 0.018 0.000 1.088 135 I CA -0.689 60.607 61.300 -0.007 0.000 1.047 135 I CB 2.062 40.056 38.000 -0.010 0.000 1.237 135 I HN 0.403 nan 8.210 nan 0.000 0.421 136 A N 4.197 127.034 122.820 0.027 0.000 2.322 136 A HA 0.362 4.720 4.320 0.062 0.000 0.269 136 A C 0.550 178.194 177.584 0.100 0.000 1.094 136 A CA -0.207 51.875 52.037 0.075 0.000 0.807 136 A CB 0.269 19.306 19.000 0.063 0.000 1.047 136 A HN 0.806 nan 8.150 nan 0.000 0.487 137 F N 2.145 122.103 119.950 0.012 0.000 2.126 137 F HA 0.190 4.754 4.527 0.062 0.000 0.299 137 F C 1.424 177.212 175.800 -0.020 0.000 1.096 137 F CA 2.243 60.236 58.000 -0.012 0.000 1.255 137 F CB -0.206 38.767 39.000 -0.045 0.000 0.997 137 F HN 1.215 nan 8.300 nan 0.000 0.479 138 G N -0.750 108.129 108.800 0.132 0.000 2.548 138 G HA2 0.290 4.287 3.960 0.062 0.000 0.208 138 G HA3 0.290 4.287 3.960 0.062 0.000 0.208 138 G C 0.411 175.411 174.900 0.168 0.000 1.308 138 G CA 0.189 45.318 45.100 0.048 0.000 0.924 138 G HN 1.476 nan 8.290 nan 0.000 0.540 139 A N -1.685 121.205 122.820 0.117 0.000 5.395 139 A HA -0.261 4.096 4.320 0.062 0.000 0.332 139 A C 1.745 179.454 177.584 0.208 0.000 1.754 139 A CA 3.647 55.806 52.037 0.204 0.000 0.716 139 A CB -1.784 17.435 19.000 0.365 0.000 1.411 139 A HN 2.864 nan 8.150 nan 0.000 0.398 140 H N 0.314 119.455 119.070 0.119 0.000 2.555 140 H HA 0.384 4.978 4.556 0.063 0.000 0.269 140 H C 0.622 175.946 175.328 -0.006 0.000 0.988 140 H CA 1.230 57.297 56.048 0.031 0.000 1.178 140 H CB -0.565 29.182 29.762 -0.025 0.000 1.373 140 H HN 0.488 nan 8.280 nan 0.000 0.588 141 L N 2.357 123.401 121.223 -0.298 0.000 2.581 141 L HA 0.280 4.657 4.340 0.062 0.000 0.241 141 L C -2.062 174.969 176.870 0.269 0.000 1.265 141 L CA -1.594 53.102 54.840 -0.241 0.000 0.954 141 L CB 1.694 43.348 42.059 -0.676 0.000 1.269 141 L HN -0.026 nan 8.230 nan 0.000 0.475 142 P HA -0.012 nan 4.420 nan 0.000 0.240 142 P C 0.197 177.539 177.300 0.070 0.000 1.190 142 P CA 0.286 63.472 63.100 0.144 0.000 0.781 142 P CB 0.205 31.954 31.700 0.082 0.000 0.931 143 K N 0.632 121.019 120.400 -0.023 0.000 2.451 143 K HA 0.141 4.499 4.320 0.062 0.000 0.280 143 K C -0.145 176.382 176.600 -0.121 0.000 1.020 143 K CA -0.074 56.062 56.287 -0.252 0.000 1.008 143 K CB 0.623 32.686 32.500 -0.728 0.000 0.917 143 K HN -0.115 nan 8.250 nan 0.000 0.478 144 V N 6.750 126.612 119.914 -0.087 0.000 2.408 144 V HA 0.099 4.256 4.120 0.062 0.000 0.267 144 V C -1.459 174.602 176.094 -0.054 0.000 1.047 144 V CA -1.491 60.783 62.300 -0.044 0.000 0.937 144 V CB 0.596 32.400 31.823 -0.033 0.000 0.999 144 V HN 0.740 nan 8.190 nan 0.000 0.472 145 P HA 0.187 nan 4.420 nan 0.000 0.274 145 P C -0.481 176.808 177.300 -0.018 0.000 1.246 145 P CA -0.683 62.407 63.100 -0.017 0.000 0.795 145 P CB 0.999 32.705 31.700 0.010 0.000 1.006 146 R N 1.163 121.660 120.500 -0.006 0.000 2.390 146 R HA 0.113 4.490 4.340 0.062 0.000 0.291 146 R C 0.324 176.613 176.300 -0.017 0.000 1.070 146 R CA -0.395 55.700 56.100 -0.007 0.000 1.014 146 R CB 0.359 30.664 30.300 0.007 0.000 1.007 146 R HN 0.500 nan 8.270 nan 0.000 0.466 147 E N 5.143 125.329 120.200 -0.024 0.000 2.324 147 E HA 0.003 4.390 4.350 0.062 0.000 0.271 147 E C -0.407 176.178 176.600 -0.024 0.000 1.028 147 E CA -0.179 56.198 56.400 -0.038 0.000 0.890 147 E CB 0.670 30.350 29.700 -0.033 0.000 1.004 147 E HN 0.509 nan 8.360 nan 0.000 0.431 148 M N 3.415 122.995 119.600 -0.034 0.000 2.245 148 M HA 0.046 4.564 4.480 0.062 0.000 0.344 148 M C 0.646 176.948 176.300 0.003 0.000 1.170 148 M CA 0.097 55.392 55.300 -0.009 0.000 1.135 148 M CB 0.773 33.374 32.600 0.002 0.000 1.574 148 M HN 0.591 nan 8.290 nan 0.000 0.452 149 T N -0.312 114.246 114.554 0.006 0.000 2.847 149 T HA 0.370 4.757 4.350 0.062 0.000 0.279 149 T C 1.171 175.873 174.700 0.003 0.000 0.984 149 T CA -0.956 61.152 62.100 0.012 0.000 0.988 149 T CB 0.798 69.674 68.868 0.013 0.000 1.040 149 T HN 0.653 nan 8.240 nan 0.000 0.528 150 L N 0.094 121.328 121.223 0.017 0.000 2.079 150 L HA -0.094 4.283 4.340 0.062 0.000 0.210 150 L C 2.307 179.175 176.870 -0.003 0.000 1.081 150 L CA 1.444 56.291 54.840 0.011 0.000 0.752 150 L CB -0.626 41.471 42.059 0.062 0.000 0.896 150 L HN 0.678 nan 8.230 nan 0.000 0.433 151 D N -0.193 120.213 120.400 0.010 0.000 2.144 151 D HA -0.161 4.517 4.640 0.062 0.000 0.200 151 D C 1.822 178.127 176.300 0.008 0.000 0.978 151 D CA 0.927 54.934 54.000 0.011 0.000 0.833 151 D CB -0.175 40.634 40.800 0.015 0.000 0.961 151 D HN 0.251 nan 8.370 nan 0.000 0.470 152 D N 0.249 120.652 120.400 0.005 0.000 2.123 152 D HA -0.108 4.569 4.640 0.062 0.000 0.196 152 D C 2.250 178.556 176.300 0.010 0.000 0.992 152 D CA 0.547 54.553 54.000 0.010 0.000 0.833 152 D CB -0.113 40.691 40.800 0.007 0.000 0.954 152 D HN 0.298 nan 8.370 nan 0.000 0.455 153 I N 1.043 121.596 120.570 -0.029 0.000 2.252 153 I HA -0.203 4.004 4.170 0.062 0.000 0.245 153 I C 2.535 178.647 176.117 -0.010 0.000 1.102 153 I CA 0.779 62.044 61.300 -0.059 0.000 1.385 153 I CB -0.216 37.601 38.000 -0.305 0.000 1.064 153 I HN -0.092 nan 8.210 nan 0.000 0.414 154 A N 0.921 123.731 122.820 -0.017 0.000 1.883 154 A HA -0.241 4.116 4.320 0.062 0.000 0.217 154 A C 2.480 180.085 177.584 0.036 0.000 1.186 154 A CA 1.532 53.574 52.037 0.009 0.000 0.624 154 A CB -0.598 18.411 19.000 0.016 0.000 0.822 154 A HN 0.268 nan 8.150 nan 0.000 0.444 155 R N 0.031 120.556 120.500 0.042 0.000 2.081 155 R HA -0.091 4.286 4.340 0.062 0.000 0.235 155 R C 1.975 178.333 176.300 0.097 0.000 1.131 155 R CA 1.957 58.090 56.100 0.056 0.000 0.960 155 R CB -0.762 29.562 30.300 0.040 0.000 0.856 155 R HN 0.353 nan 8.270 nan 0.000 0.436 156 V N 1.675 121.669 119.914 0.134 0.000 2.358 156 V HA -0.203 3.954 4.120 0.062 0.000 0.246 156 V C 2.469 178.772 176.094 0.348 0.000 1.047 156 V CA 1.774 64.222 62.300 0.247 0.000 1.035 156 V CB -0.421 31.562 31.823 0.267 0.000 0.658 156 V HN 0.330 nan 8.190 nan 0.000 0.452 157 K N -0.167 120.347 120.400 0.191 0.000 2.044 157 K HA -0.297 4.060 4.320 0.062 0.000 0.210 157 K C 2.305 178.984 176.600 0.132 0.000 1.049 157 K CA 2.005 58.326 56.287 0.057 0.000 0.927 157 K CB -0.222 32.221 32.500 -0.095 0.000 0.713 157 K HN 0.343 nan 8.250 nan 0.000 0.443 158 Q N 1.443 121.305 119.800 0.103 0.000 2.119 158 Q HA -0.160 4.218 4.340 0.062 0.000 0.201 158 Q C 1.339 177.405 176.000 0.110 0.000 0.972 158 Q CA 1.720 57.577 55.803 0.089 0.000 0.847 158 Q CB -0.119 28.656 28.738 0.062 0.000 0.903 158 Q HN 0.198 nan 8.270 nan 0.000 0.433 159 D N -0.711 119.765 120.400 0.128 0.000 2.123 159 D HA -0.164 4.513 4.640 0.062 0.000 0.196 159 D C 1.493 177.819 176.300 0.044 0.000 0.992 159 D CA 1.051 55.098 54.000 0.078 0.000 0.833 159 D CB -0.303 40.536 40.800 0.065 0.000 0.954 159 D HN 0.296 nan 8.370 nan 0.000 0.455 160 F N 0.538 120.514 119.950 0.043 0.000 2.134 160 F HA -0.161 4.403 4.527 0.062 0.000 0.299 160 F C 2.491 178.283 175.800 -0.013 0.000 1.097 160 F CA 0.572 58.579 58.000 0.011 0.000 1.264 160 F CB -0.374 38.622 39.000 -0.006 0.000 1.001 160 F HN -0.162 nan 8.300 nan 0.000 0.479 161 V N -0.205 119.817 119.914 0.179 0.000 2.295 161 V HA -0.285 3.872 4.120 0.062 0.000 0.246 161 V C 1.920 178.064 176.094 0.083 0.000 1.049 161 V CA 2.027 64.391 62.300 0.106 0.000 1.024 161 V CB -0.553 31.317 31.823 0.079 0.000 0.648 161 V HN 0.237 nan 8.190 nan 0.000 0.447 162 D N 0.412 120.854 120.400 0.070 0.000 2.144 162 D HA -0.123 4.554 4.640 0.062 0.000 0.199 162 D C 2.210 178.534 176.300 0.040 0.000 0.984 162 D CA 1.617 55.651 54.000 0.056 0.000 0.834 162 D CB -0.269 40.564 40.800 0.055 0.000 0.955 162 D HN 0.450 nan 8.370 nan 0.000 0.465 163 A N 1.058 123.883 122.820 0.007 0.000 1.873 163 A HA -0.026 4.331 4.320 0.062 0.000 0.215 163 A C 2.325 179.892 177.584 -0.029 0.000 1.186 163 A CA 2.135 54.144 52.037 -0.048 0.000 0.616 163 A CB -0.677 18.235 19.000 -0.146 0.000 0.823 163 A HN 0.234 nan 8.150 nan 0.000 0.442 164 A N -0.766 122.060 122.820 0.010 0.000 1.930 164 A HA -0.129 4.229 4.320 0.062 0.000 0.217 164 A C 2.271 179.978 177.584 0.205 0.000 1.175 164 A CA 1.547 53.620 52.037 0.060 0.000 0.627 164 A CB -0.475 18.562 19.000 0.062 0.000 0.815 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 R N 0.197 120.784 120.500 0.146 0.000 2.066 165 R HA -0.063 4.315 4.340 0.062 0.000 0.232 165 R C 2.224 178.602 176.300 0.129 0.000 1.131 165 R CA 1.664 57.847 56.100 0.138 0.000 0.955 165 R CB -0.427 29.928 30.300 0.092 0.000 0.851 165 R HN 0.589 nan 8.270 nan 0.000 0.432 166 R N -0.207 120.355 120.500 0.102 0.000 2.075 166 R HA -0.035 4.343 4.340 0.062 0.000 0.232 166 R C 2.360 178.751 176.300 0.152 0.000 1.126 166 R CA 1.354 57.516 56.100 0.104 0.000 0.963 166 R CB -0.368 29.976 30.300 0.073 0.000 0.858 166 R HN 0.230 nan 8.270 nan 0.000 0.435 167 A N 1.468 124.374 122.820 0.143 0.000 1.883 167 A HA -0.223 4.134 4.320 0.062 0.000 0.217 167 A C 2.145 180.000 177.584 0.452 0.000 1.186 167 A CA 1.525 53.700 52.037 0.230 0.000 0.624 167 A CB -0.584 18.409 19.000 -0.012 0.000 0.822 167 A HN 0.265 nan 8.150 nan 0.000 0.444 168 R N -0.334 120.425 120.500 0.432 0.000 2.094 168 R HA -0.220 4.157 4.340 0.062 0.000 0.239 168 R C 1.351 177.724 176.300 0.122 0.000 1.137 168 R CA 2.223 58.455 56.100 0.221 0.000 0.943 168 R CB -0.529 29.811 30.300 0.068 0.000 0.850 168 R HN 0.452 nan 8.270 nan 0.000 0.433 169 D N -0.044 120.426 120.400 0.116 0.000 2.219 169 D HA -0.071 4.607 4.640 0.062 0.000 0.205 169 D C 1.468 177.818 176.300 0.083 0.000 0.970 169 D CA 1.234 55.278 54.000 0.073 0.000 0.851 169 D CB -0.068 40.771 40.800 0.065 0.000 0.943 169 D HN 0.431 nan 8.370 nan 0.000 0.488 170 A N -0.288 122.618 122.820 0.142 0.000 2.206 170 A HA 0.351 4.708 4.320 0.062 0.000 0.211 170 A C 1.822 179.402 177.584 -0.007 0.000 1.158 170 A CA 1.302 53.408 52.037 0.114 0.000 0.761 170 A CB -0.102 19.038 19.000 0.234 0.000 0.801 170 A HN 0.273 nan 8.150 nan 0.000 0.473 171 G N -2.357 106.459 108.800 0.026 0.000 2.184 171 G HA2 -0.196 3.802 3.960 0.062 0.000 0.206 171 G HA3 -0.196 3.802 3.960 0.062 0.000 0.206 171 G C 0.033 174.909 174.900 -0.040 0.000 0.995 171 G CA -0.178 44.894 45.100 -0.046 0.000 0.651 171 G HN 0.281 nan 8.290 nan 0.000 0.511 172 F N 1.351 121.373 119.950 0.120 0.000 2.595 172 F HA 0.388 4.951 4.527 0.061 0.000 0.359 172 F C 1.604 177.562 175.800 0.264 0.000 1.147 172 F CA 0.953 59.070 58.000 0.195 0.000 1.341 172 F CB 0.592 39.727 39.000 0.226 0.000 1.104 172 F HN 0.130 nan 8.300 nan 0.000 0.603 173 E N 1.783 122.273 120.200 0.482 0.000 2.548 173 E HA 0.034 4.422 4.350 0.062 0.000 0.206 173 E C -0.896 176.081 176.600 0.628 0.000 1.005 173 E CA -0.014 56.619 56.400 0.389 0.000 0.951 173 E CB 0.804 30.652 29.700 0.247 0.000 1.035 173 E HN 0.494 nan 8.360 nan 0.000 0.470 174 W N 1.038 122.654 121.300 0.526 0.000 4.020 174 W HA 0.408 5.107 4.660 0.065 0.000 0.293 174 W C -2.382 174.159 176.519 0.036 0.000 1.236 174 W CA -0.674 56.864 57.345 0.323 0.000 1.265 174 W CB 0.645 30.212 29.460 0.179 0.000 1.248 174 W HN -0.172 nan 8.180 nan 0.000 0.501 175 I N 4.632 125.005 120.570 -0.328 0.000 2.608 175 I HA 0.395 4.603 4.170 0.062 0.000 0.295 175 I C -0.927 174.903 176.117 -0.477 0.000 1.049 175 I CA -0.478 60.451 61.300 -0.618 0.000 1.063 175 I CB 2.231 39.340 38.000 -1.486 0.000 1.248 175 I HN 0.469 nan 8.210 nan 0.000 0.424 176 E N 7.574 127.591 120.200 -0.306 0.000 2.218 176 E HA 0.415 4.802 4.350 0.062 0.000 0.263 176 E C -1.640 174.777 176.600 -0.306 0.000 0.879 176 E CA -0.683 55.569 56.400 -0.247 0.000 0.762 176 E CB 1.585 31.250 29.700 -0.059 0.000 1.166 176 E HN 0.548 nan 8.360 nan 0.000 0.415 177 L N 3.869 124.829 121.223 -0.438 0.000 2.305 177 L HA 0.215 4.593 4.340 0.062 0.000 0.281 177 L C 0.264 176.874 176.870 -0.433 0.000 1.085 177 L CA -0.657 53.861 54.840 -0.536 0.000 0.813 177 L CB 0.544 41.959 42.059 -1.074 0.000 1.157 177 L HN 0.519 nan 8.230 nan 0.000 0.436 178 H N 4.427 123.379 119.070 -0.197 0.000 2.982 178 H HA 0.169 4.762 4.556 0.063 0.000 0.261 178 H C -0.328 175.179 175.328 0.298 0.000 1.603 178 H CA -0.793 55.283 56.048 0.046 0.000 1.398 178 H CB -0.014 29.848 29.762 0.166 0.000 1.693 178 H HN 0.295 nan 8.280 nan 0.000 0.535 179 F N 1.808 121.969 119.950 0.351 0.000 2.798 179 F HA 0.436 5.001 4.527 0.062 0.000 0.291 179 F C 0.906 176.965 175.800 0.432 0.000 1.174 179 F CA -0.359 57.822 58.000 0.302 0.000 1.392 179 F CB -0.790 38.272 39.000 0.103 0.000 0.966 179 F HN 0.440 nan 8.300 nan 0.000 0.509 180 A N -1.878 121.290 122.820 0.581 0.000 2.443 180 A HA 0.653 5.010 4.320 0.062 0.000 0.278 180 A C 0.093 177.849 177.584 0.286 0.000 1.252 180 A CA -0.626 51.645 52.037 0.388 0.000 0.816 180 A CB 0.440 19.532 19.000 0.153 0.000 1.369 180 A HN 0.561 nan 8.150 nan 0.000 0.446 181 H N -1.112 118.171 119.070 0.355 0.000 2.820 181 H HA -0.210 4.383 4.556 0.062 0.000 0.295 181 H C 1.243 176.440 175.328 -0.218 0.000 1.187 181 H CA 1.033 57.218 56.048 0.228 0.000 1.144 181 H CB -1.472 28.436 29.762 0.245 0.000 1.354 181 H HN 2.289 nan 8.280 nan 0.000 0.395 182 G N -1.821 107.037 108.800 0.096 0.000 2.179 182 G HA2 -0.376 3.622 3.960 0.062 0.000 0.260 182 G HA3 -0.376 3.622 3.960 0.062 0.000 0.260 182 G C 0.142 175.044 174.900 0.004 0.000 0.977 182 G CA 0.562 45.704 45.100 0.070 0.000 0.641 182 G HN 0.483 nan 8.290 nan 0.000 0.533 183 Y N -0.942 119.472 120.300 0.190 0.000 2.330 183 Y HA 0.557 5.144 4.550 0.062 0.000 0.387 183 Y C 1.899 177.921 175.900 0.203 0.000 1.365 183 Y CA -0.493 57.695 58.100 0.147 0.000 1.828 183 Y CB -0.541 37.932 38.460 0.022 0.000 1.696 183 Y HN 0.047 nan 8.280 nan 0.000 0.616 184 L N 1.098 122.590 121.223 0.448 0.000 1.956 184 L HA -0.146 4.232 4.340 0.062 0.000 0.216 184 L C 2.260 179.323 176.870 0.321 0.000 1.073 184 L CA 2.566 57.591 54.840 0.308 0.000 0.762 184 L CB -1.409 40.819 42.059 0.283 0.000 0.889 184 L HN 0.838 nan 8.230 nan 0.000 0.433 185 G N -1.732 107.334 108.800 0.444 0.000 2.491 185 G HA2 -0.418 3.580 3.960 0.062 0.000 0.218 185 G HA3 -0.418 3.580 3.960 0.062 0.000 0.218 185 G C 1.504 176.614 174.900 0.349 0.000 1.180 185 G CA 1.037 46.358 45.100 0.370 0.000 0.774 185 G HN 0.521 nan 8.290 nan 0.000 0.562 186 Q N 1.206 121.255 119.800 0.415 0.000 2.135 186 Q HA -0.132 4.245 4.340 0.062 0.000 0.204 186 Q C 2.688 178.903 176.000 0.359 0.000 0.981 186 Q CA 2.254 58.319 55.803 0.436 0.000 0.856 186 Q CB -0.362 28.605 28.738 0.383 0.000 0.902 186 Q HN 0.568 nan 8.270 nan 0.000 0.425 187 S N -1.370 114.481 115.700 0.252 0.000 2.453 187 S HA -0.063 4.445 4.470 0.062 0.000 0.231 187 S C 1.625 176.229 174.600 0.006 0.000 1.005 187 S CA 0.544 58.812 58.200 0.115 0.000 0.949 187 S CB -0.492 62.728 63.200 0.032 0.000 0.774 187 S HN 0.391 nan 8.310 nan 0.000 0.510 188 F N 0.731 120.708 119.950 0.045 0.000 2.206 188 F HA 0.203 4.767 4.527 0.062 0.000 0.298 188 F C 1.960 177.821 175.800 0.103 0.000 1.090 188 F CA 0.720 58.726 58.000 0.011 0.000 1.323 188 F CB -0.464 38.500 39.000 -0.061 0.000 1.028 188 F HN 0.259 nan 8.300 nan 0.000 0.492 189 F N 0.088 120.174 119.950 0.227 0.000 2.146 189 F HA -0.003 4.561 4.527 0.062 0.000 0.298 189 F C 1.683 177.571 175.800 0.147 0.000 1.096 189 F CA 0.653 58.761 58.000 0.181 0.000 1.275 189 F CB -0.527 38.641 39.000 0.280 0.000 1.008 189 F HN -0.241 nan 8.300 nan 0.000 0.480 190 S N 0.545 116.344 115.700 0.165 0.000 2.548 190 S HA 0.050 4.558 4.470 0.062 0.000 0.277 190 S C 1.049 175.615 174.600 -0.056 0.000 1.315 190 S CA -0.435 57.796 58.200 0.052 0.000 1.050 190 S CB 0.655 63.978 63.200 0.206 0.000 0.918 190 S HN 0.437 nan 8.310 nan 0.000 0.497 191 E N 2.721 122.827 120.200 -0.157 0.000 2.347 191 E HA -0.106 4.281 4.350 0.062 0.000 0.196 191 E C 1.167 177.678 176.600 -0.149 0.000 1.008 191 E CA 0.567 56.861 56.400 -0.176 0.000 0.852 191 E CB -0.071 29.493 29.700 -0.226 0.000 0.783 191 E HN 0.704 nan 8.360 nan 0.000 0.505 192 H N 0.133 119.180 119.070 -0.038 0.000 2.387 192 H HA -0.048 4.545 4.556 0.062 0.000 0.299 192 H C 2.251 177.555 175.328 -0.040 0.000 1.090 192 H CA 1.790 57.816 56.048 -0.037 0.000 1.332 192 H CB 0.219 29.964 29.762 -0.028 0.000 1.386 192 H HN 0.194 nan 8.280 nan 0.000 0.516 193 S N -0.654 115.096 115.700 0.083 0.000 2.520 193 S HA 0.020 4.528 4.470 0.062 0.000 0.219 193 S C 0.722 175.280 174.600 -0.071 0.000 1.028 193 S CA -0.488 57.722 58.200 0.016 0.000 0.921 193 S CB 0.426 63.649 63.200 0.039 0.000 0.844 193 S HN 0.091 nan 8.310 nan 0.000 0.495 194 N N 2.095 120.747 118.700 -0.080 0.000 2.501 194 N HA 0.319 5.097 4.740 0.062 0.000 0.245 194 N C -0.422 175.041 175.510 -0.079 0.000 0.974 194 N CA -0.233 52.744 53.050 -0.122 0.000 0.941 194 N CB 0.904 39.323 38.487 -0.113 0.000 1.122 194 N HN 0.061 nan 8.380 nan 0.000 0.507 195 K N 2.727 123.084 120.400 -0.071 0.000 2.537 195 K HA 0.220 4.577 4.320 0.062 0.000 0.206 195 K C 0.117 176.699 176.600 -0.031 0.000 1.041 195 K CA -0.287 55.972 56.287 -0.047 0.000 1.090 195 K CB 0.762 33.238 32.500 -0.040 0.000 0.833 195 K HN 0.409 nan 8.250 nan 0.000 0.493 196 R N 1.079 121.566 120.500 -0.023 0.000 2.679 196 R HA 0.019 4.396 4.340 0.062 0.000 0.268 196 R C 1.080 177.392 176.300 0.020 0.000 1.044 196 R CA 0.632 56.740 56.100 0.013 0.000 1.105 196 R CB 0.174 30.513 30.300 0.065 0.000 0.989 196 R HN 0.109 nan 8.270 nan 0.000 0.447 197 T N -3.073 111.496 114.554 0.025 0.000 3.085 197 T HA 0.026 4.413 4.350 0.062 0.000 0.264 197 T C 0.228 174.944 174.700 0.027 0.000 1.019 197 T CA -0.454 61.656 62.100 0.017 0.000 0.910 197 T CB -0.141 68.732 68.868 0.009 0.000 1.059 197 T HN 0.644 nan 8.240 nan 0.000 0.542 198 D N 1.407 121.841 120.400 0.056 0.000 2.511 198 D HA 0.541 5.218 4.640 0.062 0.000 0.283 198 D C 1.720 178.041 176.300 0.035 0.000 1.198 198 D CA -0.408 53.630 54.000 0.063 0.000 1.097 198 D CB 0.156 41.025 40.800 0.114 0.000 1.160 198 D HN 0.015 nan 8.370 nan 0.000 0.589 199 A N -1.539 121.280 122.820 -0.001 0.000 2.178 199 A HA -0.102 4.255 4.320 0.062 0.000 0.218 199 A C 1.113 178.492 177.584 -0.343 0.000 1.157 199 A CA 0.919 52.841 52.037 -0.191 0.000 0.689 199 A CB -0.974 17.846 19.000 -0.299 0.000 0.787 199 A HN 0.520 nan 8.150 nan 0.000 0.465 200 Y N -0.928 119.405 120.300 0.056 0.000 2.555 200 Y HA 0.441 5.028 4.550 0.062 0.000 0.259 200 Y C 1.139 177.121 175.900 0.136 0.000 1.179 200 Y CA 0.037 58.201 58.100 0.108 0.000 1.230 200 Y CB 0.492 39.062 38.460 0.182 0.000 1.146 200 Y HN 0.293 nan 8.280 nan 0.000 0.526 201 G N -1.896 106.988 108.800 0.141 0.000 2.690 201 G HA2 0.521 4.518 3.960 0.062 0.000 0.291 201 G HA3 0.521 4.518 3.960 0.062 0.000 0.291 201 G C 0.154 175.062 174.900 0.013 0.000 1.403 201 G CA -0.173 44.972 45.100 0.075 0.000 0.864 201 G HN 0.320 nan 8.290 nan 0.000 0.480 202 G N 0.015 108.807 108.800 -0.014 0.000 3.662 202 G HA2 0.063 4.060 3.960 0.062 0.000 0.251 202 G HA3 0.063 4.060 3.960 0.062 0.000 0.251 202 G C 1.095 175.977 174.900 -0.031 0.000 1.815 202 G CA 0.744 45.829 45.100 -0.025 0.000 1.373 202 G HN 2.274 nan 8.290 nan 0.000 0.571 203 S N 0.642 116.330 115.700 -0.019 0.000 2.634 203 S HA 0.573 5.080 4.470 0.062 0.000 0.261 203 S C 1.146 175.757 174.600 0.017 0.000 1.271 203 S CA 0.674 58.879 58.200 0.009 0.000 0.985 203 S CB 1.126 64.337 63.200 0.019 0.000 0.968 203 S HN 1.448 nan 8.310 nan 0.000 0.568 204 F N 1.210 121.117 119.950 -0.073 0.000 2.102 204 F HA -0.067 4.497 4.527 0.062 0.000 0.298 204 F C 1.730 177.519 175.800 -0.018 0.000 1.105 204 F CA 2.052 60.014 58.000 -0.064 0.000 1.239 204 F CB -0.656 38.326 39.000 -0.031 0.000 0.991 204 F HN 0.568 nan 8.300 nan 0.000 0.474 205 D N 0.331 120.701 120.400 -0.051 0.000 2.123 205 D HA -0.182 4.495 4.640 0.062 0.000 0.196 205 D C 1.870 178.053 176.300 -0.196 0.000 0.992 205 D CA 1.347 55.252 54.000 -0.160 0.000 0.833 205 D CB -0.527 40.258 40.800 -0.025 0.000 0.954 205 D HN 0.309 nan 8.370 nan 0.000 0.455 206 N N 0.355 118.976 118.700 -0.133 0.000 2.171 206 N HA -0.034 4.743 4.740 0.062 0.000 0.184 206 N C 1.748 177.220 175.510 -0.063 0.000 1.021 206 N CA 0.580 53.556 53.050 -0.124 0.000 0.854 206 N CB -0.107 38.333 38.487 -0.079 0.000 0.994 206 N HN 0.181 nan 8.380 nan 0.000 0.426 207 R N 0.041 120.494 120.500 -0.078 0.000 2.115 207 R HA 0.139 4.516 4.340 0.062 0.000 0.226 207 R C 1.882 178.210 176.300 0.045 0.000 1.100 207 R CA 0.872 56.967 56.100 -0.009 0.000 0.980 207 R CB -0.071 30.131 30.300 -0.163 0.000 0.875 207 R HN 0.116 nan 8.270 nan 0.000 0.445 208 S N 0.518 116.134 115.700 -0.141 0.000 2.428 208 S HA -0.073 4.434 4.470 0.062 0.000 0.230 208 S C 1.702 176.232 174.600 -0.118 0.000 1.014 208 S CA 0.627 58.731 58.200 -0.160 0.000 0.957 208 S CB -0.086 62.800 63.200 -0.523 0.000 0.784 208 S HN 0.296 nan 8.310 nan 0.000 0.499 209 R N 0.421 120.863 120.500 -0.096 0.000 2.096 209 R HA -0.170 4.207 4.340 0.062 0.000 0.240 209 R C 2.053 178.358 176.300 0.007 0.000 1.139 209 R CA 1.769 57.815 56.100 -0.090 0.000 0.952 209 R CB -0.472 29.681 30.300 -0.245 0.000 0.854 209 R HN 0.439 nan 8.270 nan 0.000 0.436 210 F N 1.057 120.958 119.950 -0.082 0.000 2.091 210 F HA -0.246 4.318 4.527 0.062 0.000 0.299 210 F C 1.723 177.274 175.800 -0.416 0.000 1.103 210 F CA 1.591 59.369 58.000 -0.370 0.000 1.228 210 F CB -0.322 38.052 39.000 -1.043 0.000 0.984 210 F HN -0.006 nan 8.300 nan 0.000 0.477 211 L N 0.046 121.043 121.223 -0.376 0.000 2.017 211 L HA -0.210 4.167 4.340 0.062 0.000 0.208 211 L C 2.428 179.122 176.870 -0.293 0.000 1.073 211 L CA 1.537 55.964 54.840 -0.688 0.000 0.745 211 L CB -1.158 40.520 42.059 -0.635 0.000 0.894 211 L HN 0.175 nan 8.230 nan 0.000 0.432 212 L N -0.968 120.179 121.223 -0.127 0.000 2.046 212 L HA -0.200 4.177 4.340 0.062 0.000 0.208 212 L C 2.558 179.373 176.870 -0.092 0.000 1.077 212 L CA 1.244 56.069 54.840 -0.025 0.000 0.747 212 L CB -0.526 41.496 42.059 -0.062 0.000 0.896 212 L HN 0.332 nan 8.230 nan 0.000 0.432 213 E N -0.584 119.517 120.200 -0.165 0.000 2.077 213 E HA -0.177 4.211 4.350 0.062 0.000 0.193 213 E C 2.109 178.572 176.600 -0.229 0.000 0.989 213 E CA 1.692 57.995 56.400 -0.162 0.000 0.800 213 E CB -0.115 29.510 29.700 -0.125 0.000 0.746 213 E HN 0.441 nan 8.360 nan 0.000 0.452 214 T N 1.822 116.129 114.554 -0.412 0.000 2.684 214 T HA -0.170 4.217 4.350 0.062 0.000 0.267 214 T C 1.839 176.414 174.700 -0.208 0.000 1.036 214 T CA 0.964 62.803 62.100 -0.436 0.000 1.148 214 T CB -0.304 68.093 68.868 -0.786 0.000 0.863 214 T HN 0.032 nan 8.240 nan 0.000 0.436 215 L N 1.682 122.831 121.223 -0.122 0.000 1.971 215 L HA -0.062 4.316 4.340 0.062 0.000 0.215 215 L C 2.673 179.501 176.870 -0.070 0.000 1.072 215 L CA 2.253 57.037 54.840 -0.093 0.000 0.758 215 L CB -1.261 40.770 42.059 -0.047 0.000 0.889 215 L HN 0.246 nan 8.230 nan 0.000 0.433 216 A N -0.649 122.141 122.820 -0.050 0.000 1.917 216 A HA -0.185 4.173 4.320 0.062 0.000 0.219 216 A C 2.413 179.982 177.584 -0.026 0.000 1.182 216 A CA 2.248 54.267 52.037 -0.030 0.000 0.633 216 A CB -1.263 17.721 19.000 -0.028 0.000 0.819 216 A HN 0.646 nan 8.150 nan 0.000 0.448 217 A N -0.996 121.797 122.820 -0.046 0.000 1.968 217 A HA 0.103 4.460 4.320 0.062 0.000 0.217 217 A C 2.176 179.763 177.584 0.005 0.000 1.169 217 A CA 1.552 53.575 52.037 -0.023 0.000 0.638 217 A CB -0.641 18.335 19.000 -0.039 0.000 0.812 217 A HN 0.369 nan 8.150 nan 0.000 0.446 218 V N -0.230 119.679 119.914 -0.009 0.000 2.453 218 V HA -0.160 3.997 4.120 0.062 0.000 0.247 218 V C 2.529 178.662 176.094 0.064 0.000 1.048 218 V CA 1.869 64.181 62.300 0.020 0.000 1.049 218 V CB -0.704 31.092 31.823 -0.045 0.000 0.672 218 V HN 0.606 nan 8.190 nan 0.000 0.457 219 R N 0.028 120.550 120.500 0.036 0.000 2.159 219 R HA -0.183 4.194 4.340 0.062 0.000 0.237 219 R C 2.127 178.475 176.300 0.080 0.000 1.131 219 R CA 1.492 57.635 56.100 0.072 0.000 0.982 219 R CB -0.065 30.253 30.300 0.031 0.000 0.868 219 R HN 0.626 nan 8.270 nan 0.000 0.453 220 E N -0.448 119.786 120.200 0.056 0.000 2.208 220 E HA -0.125 4.262 4.350 0.062 0.000 0.193 220 E C 1.777 178.410 176.600 0.054 0.000 0.988 220 E CA 1.434 57.859 56.400 0.043 0.000 0.828 220 E CB 0.318 30.035 29.700 0.029 0.000 0.763 220 E HN 0.345 nan 8.360 nan 0.000 0.478 221 V N -2.683 117.284 119.914 0.089 0.000 3.379 221 V HA 0.134 4.292 4.120 0.062 0.000 0.249 221 V C 0.773 176.949 176.094 0.136 0.000 1.184 221 V CA -0.491 61.866 62.300 0.095 0.000 1.106 221 V CB -0.233 31.653 31.823 0.105 0.000 0.826 221 V HN 0.201 nan 8.190 nan 0.000 0.465 222 W N 3.354 124.639 121.300 -0.025 0.000 2.304 222 W HA 0.420 5.117 4.660 0.062 0.000 0.313 222 W C -2.690 173.809 176.519 -0.034 0.000 1.323 222 W CA -2.258 55.068 57.345 -0.033 0.000 1.223 222 W CB 1.037 30.463 29.460 -0.056 0.000 1.237 222 W HN 0.162 nan 8.180 nan 0.000 0.535 223 P HA -0.163 nan 4.420 nan 0.000 0.262 223 P C 0.669 177.763 177.300 -0.342 0.000 1.182 223 P CA 0.757 63.567 63.100 -0.484 0.000 0.761 223 P CB 0.609 31.941 31.700 -0.614 0.000 0.795 224 E N 4.337 124.442 120.200 -0.159 0.000 2.160 224 E HA -0.279 4.108 4.350 0.062 0.000 0.195 224 E C 1.144 177.694 176.600 -0.084 0.000 0.991 224 E CA 1.859 58.213 56.400 -0.077 0.000 0.810 224 E CB -0.510 29.157 29.700 -0.054 0.000 0.742 224 E HN 0.409 nan 8.360 nan 0.000 0.466 225 N N 0.618 119.240 118.700 -0.131 0.000 2.336 225 N HA 0.017 4.795 4.740 0.062 0.000 0.189 225 N C -0.257 175.197 175.510 -0.094 0.000 1.113 225 N CA 0.130 53.121 53.050 -0.098 0.000 0.858 225 N CB -0.023 38.409 38.487 -0.092 0.000 0.970 225 N HN 0.232 nan 8.380 nan 0.000 0.471 226 L N 0.631 121.772 121.223 -0.138 0.000 2.329 226 L HA 0.528 4.906 4.340 0.062 0.000 0.279 226 L C -2.480 174.495 176.870 0.175 0.000 1.014 226 L CA -2.410 52.419 54.840 -0.018 0.000 0.814 226 L CB 1.895 43.835 42.059 -0.199 0.000 1.257 226 L HN -0.277 nan 8.230 nan 0.000 0.424 227 P HA -0.023 nan 4.420 nan 0.000 0.261 227 P C -0.902 176.267 177.300 -0.218 0.000 1.183 227 P CA -0.013 62.942 63.100 -0.242 0.000 0.761 227 P CB 0.453 31.681 31.700 -0.786 0.000 0.785 228 L N 5.337 126.426 121.223 -0.223 0.000 2.298 228 L HA 0.618 4.995 4.340 0.062 0.000 0.284 228 L C 0.010 176.621 176.870 -0.431 0.000 1.013 228 L CA 0.148 54.767 54.840 -0.368 0.000 0.824 228 L CB 0.812 42.775 42.059 -0.160 0.000 1.221 228 L HN 0.459 nan 8.230 nan 0.000 0.418 229 T N 2.126 116.364 114.554 -0.526 0.000 2.831 229 T HA 1.016 5.404 4.350 0.062 0.000 0.287 229 T C -0.606 173.854 174.700 -0.400 0.000 1.070 229 T CA -0.240 61.619 62.100 -0.400 0.000 1.010 229 T CB 1.752 70.417 68.868 -0.337 0.000 1.264 229 T HN 1.067 nan 8.240 nan 0.000 0.532 230 A N 0.389 123.019 122.820 -0.316 0.000 2.609 230 A HA 0.836 5.194 4.320 0.062 0.000 0.291 230 A C -1.005 176.493 177.584 -0.142 0.000 1.096 230 A CA -1.055 50.757 52.037 -0.374 0.000 0.684 230 A CB 1.617 20.221 19.000 -0.660 0.000 1.282 230 A HN 1.026 nan 8.150 nan 0.000 0.412 231 R N 0.099 120.550 120.500 -0.082 0.000 2.589 231 R HA 0.735 5.113 4.340 0.062 0.000 0.293 231 R C -2.048 174.431 176.300 0.297 0.000 0.963 231 R CA -0.404 55.744 56.100 0.079 0.000 0.905 231 R CB 1.196 31.480 30.300 -0.027 0.000 1.144 231 R HN 0.739 nan 8.270 nan 0.000 0.459 232 F N 1.906 121.931 119.950 0.125 0.000 2.605 232 F HA 0.412 4.977 4.527 0.062 0.000 0.320 232 F C -0.725 175.170 175.800 0.158 0.000 1.159 232 F CA -1.054 57.059 58.000 0.188 0.000 0.999 232 F CB 1.914 41.048 39.000 0.225 0.000 1.258 232 F HN 0.603 nan 8.300 nan 0.000 0.464 233 G N 4.232 112.967 108.800 -0.108 0.000 2.365 233 G HA2 0.447 4.445 3.960 0.062 0.000 0.293 233 G HA3 0.447 4.445 3.960 0.062 0.000 0.293 233 G C 0.626 175.123 174.900 -0.671 0.000 1.128 233 G CA 0.018 44.980 45.100 -0.229 0.000 0.971 233 G HN 1.078 nan 8.290 nan 0.000 0.422 234 V N 1.340 120.948 119.914 -0.510 0.000 3.406 234 V HA 0.435 4.592 4.120 0.062 0.000 0.263 234 V C 0.763 176.685 176.094 -0.286 0.000 1.172 234 V CA 0.866 62.870 62.300 -0.494 0.000 1.140 234 V CB -1.480 30.181 31.823 -0.269 0.000 0.784 234 V HN 0.698 nan 8.190 nan 0.000 0.467 235 L N -4.054 117.006 121.223 -0.272 0.000 2.600 235 L HA 0.724 5.102 4.340 0.062 0.000 0.257 235 L C 0.175 176.878 176.870 -0.277 0.000 1.048 235 L CA -0.644 54.028 54.840 -0.280 0.000 0.869 235 L CB 1.852 43.658 42.059 -0.422 0.000 1.482 235 L HN -0.186 nan 8.230 nan 0.000 0.408 236 E N -0.009 120.042 120.200 -0.248 0.000 2.485 236 E HA 0.112 4.500 4.350 0.062 0.000 0.213 236 E C -0.852 175.707 176.600 -0.069 0.000 0.923 236 E CA 0.036 56.352 56.400 -0.140 0.000 1.054 236 E CB 0.463 30.150 29.700 -0.023 0.000 1.077 236 E HN 0.667 nan 8.360 nan 0.000 0.509 237 Y N 2.077 122.302 120.300 -0.125 0.000 3.234 237 Y HA -0.201 4.387 4.550 0.063 0.000 0.207 237 Y C 0.315 176.157 175.900 -0.096 0.000 1.316 237 Y CA 0.800 58.822 58.100 -0.130 0.000 1.309 237 Y CB -1.976 36.357 38.460 -0.211 0.000 1.408 237 Y HN 0.164 nan 8.280 nan 0.000 0.544 238 D N -1.387 119.026 120.400 0.020 0.000 2.501 238 D HA 0.388 5.065 4.640 0.062 0.000 0.224 238 D C 1.550 177.871 176.300 0.035 0.000 1.202 238 D CA 0.334 54.350 54.000 0.027 0.000 0.829 238 D CB 0.226 41.058 40.800 0.054 0.000 1.023 238 D HN 0.589 nan 8.370 nan 0.000 0.499 239 G N 1.278 110.090 108.800 0.019 0.000 2.162 239 G HA2 -0.341 3.656 3.960 0.062 0.000 0.260 239 G HA3 -0.341 3.656 3.960 0.062 0.000 0.260 239 G C 0.703 175.603 174.900 0.000 0.000 0.976 239 G CA 0.025 45.132 45.100 0.011 0.000 0.655 239 G HN 0.448 nan 8.290 nan 0.000 0.533 240 R N -0.225 120.271 120.500 -0.006 0.000 2.727 240 R HA 0.220 4.598 4.340 0.062 0.000 0.410 240 R C 0.468 176.742 176.300 -0.044 0.000 1.101 240 R CA -0.202 55.886 56.100 -0.019 0.000 1.045 240 R CB 0.311 30.605 30.300 -0.010 0.000 1.380 240 R HN 0.149 nan 8.270 nan 0.000 0.587 241 D N 1.204 121.561 120.400 -0.071 0.000 2.123 241 D HA -0.162 4.515 4.640 0.062 0.000 0.200 241 D C 1.709 177.955 176.300 -0.090 0.000 0.976 241 D CA 1.205 55.130 54.000 -0.125 0.000 0.831 241 D CB 0.378 41.062 40.800 -0.193 0.000 0.974 241 D HN 0.156 nan 8.370 nan 0.000 0.469 242 E N 1.052 121.216 120.200 -0.061 0.000 2.051 242 E HA -0.230 4.158 4.350 0.062 0.000 0.192 242 E C 1.984 178.561 176.600 -0.039 0.000 0.991 242 E CA 1.537 57.910 56.400 -0.046 0.000 0.799 242 E CB -0.234 29.446 29.700 -0.034 0.000 0.748 242 E HN 0.170 nan 8.360 nan 0.000 0.449 243 Q N -0.457 119.321 119.800 -0.036 0.000 2.123 243 Q HA -0.064 4.314 4.340 0.062 0.000 0.199 243 Q C 1.981 177.975 176.000 -0.009 0.000 0.966 243 Q CA 2.409 58.193 55.803 -0.031 0.000 0.845 243 Q CB -0.677 28.039 28.738 -0.038 0.000 0.907 243 Q HN 0.273 nan 8.270 nan 0.000 0.439 244 T N 1.029 115.580 114.554 -0.005 0.000 2.746 244 T HA -0.074 4.313 4.350 0.062 0.000 0.267 244 T C 1.700 176.437 174.700 0.062 0.000 1.039 244 T CA 1.293 63.421 62.100 0.047 0.000 1.142 244 T CB -0.273 68.604 68.868 0.016 0.000 0.866 244 T HN 0.216 nan 8.240 nan 0.000 0.444 245 L N 0.662 121.877 121.223 -0.012 0.000 2.017 245 L HA -0.131 4.247 4.340 0.062 0.000 0.208 245 L C 2.853 179.731 176.870 0.013 0.000 1.073 245 L CA 1.557 56.384 54.840 -0.022 0.000 0.745 245 L CB -0.443 41.583 42.059 -0.056 0.000 0.894 245 L HN 0.378 nan 8.230 nan 0.000 0.432 246 E N 0.240 120.440 120.200 -0.000 0.000 2.049 246 E HA -0.289 4.098 4.350 0.062 0.000 0.198 246 E C 1.977 178.575 176.600 -0.003 0.000 1.007 246 E CA 1.794 58.184 56.400 -0.017 0.000 0.809 246 E CB -0.009 29.663 29.700 -0.046 0.000 0.749 246 E HN 0.487 nan 8.360 nan 0.000 0.450 247 E N -0.118 120.113 120.200 0.052 0.000 2.077 247 E HA -0.132 4.256 4.350 0.062 0.000 0.193 247 E C 2.305 179.175 176.600 0.450 0.000 0.989 247 E CA 1.168 57.669 56.400 0.168 0.000 0.800 247 E CB 0.005 29.898 29.700 0.322 0.000 0.746 247 E HN 0.184 nan 8.360 nan 0.000 0.452 248 S N 0.915 116.826 115.700 0.353 0.000 2.368 248 S HA -0.125 4.383 4.470 0.062 0.000 0.225 248 S C 2.041 176.763 174.600 0.204 0.000 1.030 248 S CA 0.788 59.132 58.200 0.240 0.000 0.999 248 S CB -0.131 63.066 63.200 -0.005 0.000 0.844 248 S HN 0.185 nan 8.310 nan 0.000 0.459 249 I N 1.191 121.831 120.570 0.118 0.000 2.252 249 I HA -0.154 4.053 4.170 0.062 0.000 0.245 249 I C 2.655 178.811 176.117 0.065 0.000 1.102 249 I CA 1.120 62.468 61.300 0.081 0.000 1.385 249 I CB -0.235 37.789 38.000 0.040 0.000 1.064 249 I HN 0.195 nan 8.210 nan 0.000 0.414 250 E N 1.051 121.282 120.200 0.052 0.000 2.058 250 E HA -0.267 4.121 4.350 0.062 0.000 0.194 250 E C 1.998 178.676 176.600 0.131 0.000 0.997 250 E CA 1.461 57.884 56.400 0.038 0.000 0.801 250 E CB -0.357 29.249 29.700 -0.157 0.000 0.746 250 E HN 0.283 nan 8.360 nan 0.000 0.450 251 L N 0.246 121.589 121.223 0.200 0.000 2.046 251 L HA -0.041 4.336 4.340 0.062 0.000 0.208 251 L C 2.183 178.734 176.870 -0.532 0.000 1.077 251 L CA 2.284 57.011 54.840 -0.188 0.000 0.747 251 L CB -1.169 40.634 42.059 -0.427 0.000 0.896 251 L HN 0.183 nan 8.230 nan 0.000 0.432 252 A N -0.431 122.268 122.820 -0.203 0.000 1.940 252 A HA -0.254 4.103 4.320 0.062 0.000 0.219 252 A C 2.406 180.005 177.584 0.026 0.000 1.176 252 A CA 1.916 53.957 52.037 0.007 0.000 0.631 252 A CB -0.568 18.539 19.000 0.179 0.000 0.814 252 A HN 0.530 nan 8.150 nan 0.000 0.446 253 R N -0.793 119.710 120.500 0.005 0.000 2.081 253 R HA -0.116 4.262 4.340 0.062 0.000 0.235 253 R C 2.451 178.758 176.300 0.011 0.000 1.131 253 R CA 1.654 57.768 56.100 0.023 0.000 0.960 253 R CB -0.303 30.011 30.300 0.022 0.000 0.856 253 R HN 0.522 nan 8.270 nan 0.000 0.436 254 R N -0.383 120.086 120.500 -0.052 0.000 2.092 254 R HA -0.084 4.294 4.340 0.062 0.000 0.231 254 R C 2.087 178.400 176.300 0.023 0.000 1.119 254 R CA 1.185 57.253 56.100 -0.052 0.000 0.970 254 R CB -0.284 29.948 30.300 -0.113 0.000 0.864 254 R HN 0.118 nan 8.270 nan 0.000 0.440 255 F N 1.623 121.561 119.950 -0.019 0.000 2.069 255 F HA -0.219 4.345 4.527 0.062 0.000 0.298 255 F C 2.432 178.219 175.800 -0.022 0.000 1.113 255 F CA 1.152 59.130 58.000 -0.037 0.000 1.214 255 F CB -0.816 38.155 39.000 -0.049 0.000 0.978 255 F HN -0.038 nan 8.300 nan 0.000 0.474 256 K N 0.318 120.835 120.400 0.195 0.000 2.032 256 K HA -0.173 4.185 4.320 0.062 0.000 0.209 256 K C 2.183 178.826 176.600 0.072 0.000 1.048 256 K CA 1.419 57.770 56.287 0.107 0.000 0.927 256 K CB -0.348 32.204 32.500 0.086 0.000 0.712 256 K HN 0.179 nan 8.250 nan 0.000 0.441 257 A N 0.343 123.202 122.820 0.065 0.000 2.070 257 A HA -0.046 4.311 4.320 0.062 0.000 0.220 257 A C 1.957 179.567 177.584 0.043 0.000 1.159 257 A CA 1.642 53.705 52.037 0.043 0.000 0.656 257 A CB -0.518 18.502 19.000 0.033 0.000 0.800 257 A HN 0.527 nan 8.150 nan 0.000 0.453 258 G N -2.375 106.464 108.800 0.064 0.000 3.371 258 G HA2 0.411 4.409 3.960 0.062 0.000 0.248 258 G HA3 0.411 4.409 3.960 0.062 0.000 0.248 258 G C 0.960 175.882 174.900 0.038 0.000 1.161 258 G CA 0.414 45.546 45.100 0.054 0.000 0.796 258 G HN 1.546 nan 8.290 nan 0.000 0.539 259 G N -0.620 108.199 108.800 0.033 0.000 2.179 259 G HA2 -0.217 3.780 3.960 0.062 0.000 0.220 259 G HA3 -0.217 3.780 3.960 0.062 0.000 0.220 259 G C 0.250 175.141 174.900 -0.014 0.000 0.990 259 G CA 0.013 45.120 45.100 0.011 0.000 0.646 259 G HN 0.582 nan 8.290 nan 0.000 0.517 260 L N 1.692 122.908 121.223 -0.011 0.000 2.462 260 L HA 0.446 4.824 4.340 0.062 0.000 0.272 260 L C 1.061 177.904 176.870 -0.045 0.000 1.166 260 L CA 0.498 55.298 54.840 -0.066 0.000 0.880 260 L CB 0.611 42.633 42.059 -0.063 0.000 1.142 260 L HN 0.159 nan 8.230 nan 0.000 0.473 261 D N 4.162 124.503 120.400 -0.098 0.000 2.277 261 D HA 0.121 4.798 4.640 0.062 0.000 0.209 261 D C 0.029 176.305 176.300 -0.039 0.000 0.970 261 D CA 0.739 54.694 54.000 -0.076 0.000 0.874 261 D CB 0.605 41.323 40.800 -0.136 0.000 0.982 261 D HN 0.386 nan 8.370 nan 0.000 0.504 262 L N 0.167 121.348 121.223 -0.070 0.000 2.506 262 L HA 0.406 4.784 4.340 0.062 0.000 0.257 262 L C -2.185 174.691 176.870 0.010 0.000 0.964 262 L CA -0.868 53.983 54.840 0.018 0.000 0.836 262 L CB 2.529 44.641 42.059 0.089 0.000 1.384 262 L HN -0.249 nan 8.230 nan 0.000 0.410 263 L N 2.687 123.952 121.223 0.071 0.000 2.349 263 L HA 0.548 4.925 4.340 0.062 0.000 0.278 263 L C -0.511 176.425 176.870 0.111 0.000 0.996 263 L CA 0.205 55.099 54.840 0.090 0.000 0.825 263 L CB 1.875 44.028 42.059 0.156 0.000 1.243 263 L HN 0.594 nan 8.230 nan 0.000 0.412 264 S N 4.330 120.094 115.700 0.107 0.000 2.416 264 S HA 0.473 4.981 4.470 0.062 0.000 0.287 264 S C -0.451 174.235 174.600 0.142 0.000 1.139 264 S CA -0.552 57.718 58.200 0.117 0.000 1.058 264 S CB 0.108 63.370 63.200 0.103 0.000 0.967 264 S HN 0.438 nan 8.310 nan 0.000 0.495 265 V N 5.364 125.355 119.914 0.128 0.000 2.406 265 V HA 0.522 4.680 4.120 0.062 0.000 0.272 265 V C 0.556 176.723 176.094 0.122 0.000 1.043 265 V CA -0.165 62.204 62.300 0.116 0.000 0.915 265 V CB 1.033 32.903 31.823 0.077 0.000 0.988 265 V HN 0.865 nan 8.190 nan 0.000 0.466 266 S N 3.652 119.425 115.700 0.122 0.000 2.900 266 S HA 0.777 5.285 4.470 0.062 0.000 0.320 266 S C -0.742 173.889 174.600 0.053 0.000 1.130 266 S CA -0.477 57.834 58.200 0.184 0.000 0.863 266 S CB 2.020 65.484 63.200 0.440 0.000 1.295 266 S HN 0.368 nan 8.310 nan 0.000 0.596 267 V N 1.773 121.708 119.914 0.035 0.000 2.612 267 V HA 0.461 4.619 4.120 0.062 0.000 0.301 267 V C 1.687 177.659 176.094 -0.204 0.000 1.046 267 V CA 0.136 62.293 62.300 -0.238 0.000 0.946 267 V CB 1.128 32.605 31.823 -0.577 0.000 1.003 267 V HN 1.090 nan 8.190 nan 0.000 0.459 268 G N 1.881 110.565 108.800 -0.194 0.000 2.402 268 G HA2 -0.153 3.844 3.960 0.062 0.000 0.216 268 G HA3 -0.153 3.844 3.960 0.062 0.000 0.216 268 G C 0.628 175.624 174.900 0.160 0.000 1.162 268 G CA 0.440 45.551 45.100 0.018 0.000 0.777 268 G HN 0.717 nan 8.290 nan 0.000 0.539 269 F N 0.269 120.321 119.950 0.171 0.000 3.097 269 F HA -0.228 4.335 4.527 0.061 0.000 0.278 269 F C 1.884 177.831 175.800 0.245 0.000 0.917 269 F CA 0.821 58.934 58.000 0.187 0.000 0.962 269 F CB -2.438 36.649 39.000 0.145 0.000 0.964 269 F HN 0.129 nan 8.300 nan 0.000 0.668 270 T N -0.290 114.441 114.554 0.296 0.000 2.857 270 T HA 0.118 4.505 4.350 0.062 0.000 0.266 270 T C 1.020 175.853 174.700 0.222 0.000 1.048 270 T CA 1.513 63.777 62.100 0.272 0.000 1.139 270 T CB 0.011 69.000 68.868 0.201 0.000 0.874 270 T HN 0.546 nan 8.240 nan 0.000 0.455 271 I N -2.087 118.476 120.570 -0.011 0.000 3.042 271 I HA 0.484 4.692 4.170 0.062 0.000 0.310 271 I C -2.342 173.547 176.117 -0.379 0.000 1.117 271 I CA -2.726 58.303 61.300 -0.452 0.000 1.003 271 I CB 2.167 39.860 38.000 -0.512 0.000 1.228 271 I HN -0.336 nan 8.210 nan 0.000 0.443 272 P HA -0.019 nan 4.420 nan 0.000 0.230 272 P C 0.102 177.356 177.300 -0.077 0.000 1.168 272 P CA 0.800 63.793 63.100 -0.178 0.000 0.793 272 P CB 0.080 31.655 31.700 -0.208 0.000 0.851 273 D N 1.634 121.940 120.400 -0.157 0.000 2.558 273 D HA 0.148 4.825 4.640 0.062 0.000 0.221 273 D C -0.097 176.162 176.300 -0.070 0.000 1.143 273 D CA 0.155 54.099 54.000 -0.092 0.000 1.010 273 D CB -0.475 40.262 40.800 -0.106 0.000 1.068 273 D HN 0.146 nan 8.370 nan 0.000 0.511 274 T N -0.539 114.001 114.554 -0.023 0.000 2.812 274 T HA 0.495 4.883 4.350 0.062 0.000 0.294 274 T C -0.350 174.343 174.700 -0.012 0.000 1.159 274 T CA -1.091 61.002 62.100 -0.011 0.000 1.008 274 T CB 1.453 70.322 68.868 0.003 0.000 1.289 274 T HN 0.034 nan 8.240 nan 0.000 0.514 275 N N 1.234 119.910 118.700 -0.040 0.000 2.762 275 N HA 0.325 5.103 4.740 0.062 0.000 0.252 275 N C -0.934 174.383 175.510 -0.322 0.000 1.269 275 N CA -0.287 52.696 53.050 -0.112 0.000 0.799 275 N CB 0.886 39.329 38.487 -0.073 0.000 1.173 275 N HN 0.617 nan 8.380 nan 0.000 0.516 276 I N 2.276 122.535 120.570 -0.519 0.000 2.452 276 I HA 0.139 4.346 4.170 0.062 0.000 0.287 276 I C -1.445 173.874 176.117 -1.331 0.000 1.079 276 I CA -1.368 59.210 61.300 -1.203 0.000 1.387 276 I CB 0.645 37.689 38.000 -1.594 0.000 1.404 276 I HN 0.045 nan 8.210 nan 0.000 0.522 277 P HA -0.010 nan 4.420 nan 0.000 0.226 277 P C -0.794 175.831 177.300 -1.126 0.000 1.783 277 P CA -0.345 62.211 63.100 -0.907 0.000 0.980 277 P CB -0.522 30.790 31.700 -0.647 0.000 1.967 278 W N 1.766 122.478 121.300 -0.979 0.000 2.293 278 W HA 0.326 5.023 4.660 0.062 0.000 0.342 278 W C 1.183 177.456 176.519 -0.410 0.000 1.274 278 W CA 0.906 57.661 57.345 -0.983 0.000 1.290 278 W CB 0.331 29.493 29.460 -0.497 0.000 1.176 278 W HN 0.349 nan 8.180 nan 0.000 0.570 279 G N 2.240 111.152 108.800 0.187 0.000 2.368 279 G HA2 0.382 4.380 3.960 0.062 0.000 0.293 279 G HA3 0.382 4.380 3.960 0.062 0.000 0.293 279 G C -3.214 171.992 174.900 0.510 0.000 1.467 279 G CA -1.476 43.819 45.100 0.325 0.000 0.804 279 G HN 0.051 nan 8.290 nan 0.000 0.535 280 P HA 0.359 nan 4.420 nan 0.000 0.261 280 P C 0.692 178.017 177.300 0.042 0.000 1.203 280 P CA 1.508 64.687 63.100 0.131 0.000 0.767 280 P CB 1.062 32.795 31.700 0.055 0.000 0.785 281 A N 3.846 126.548 122.820 -0.197 0.000 2.832 281 A HA -0.256 4.102 4.320 0.062 0.000 0.280 281 A C 0.995 178.567 177.584 -0.020 0.000 1.464 281 A CA 1.127 52.884 52.037 -0.466 0.000 0.804 281 A CB -2.854 15.841 19.000 -0.508 0.000 1.020 281 A HN 0.655 nan 8.150 nan 0.000 0.563 282 F N -2.335 117.653 119.950 0.063 0.000 2.408 282 F HA 0.044 4.606 4.527 0.060 0.000 0.300 282 F C 1.611 177.463 175.800 0.087 0.000 1.090 282 F CA 1.461 59.495 58.000 0.056 0.000 1.427 282 F CB -0.256 38.740 39.000 -0.007 0.000 1.070 282 F HN 0.276 nan 8.300 nan 0.000 0.549 283 M N 1.145 120.395 119.600 -0.584 0.000 2.541 283 M HA 0.209 4.726 4.480 0.062 0.000 0.252 283 M C 2.327 178.612 176.300 -0.025 0.000 1.125 283 M CA 0.769 55.828 55.300 -0.402 0.000 1.091 283 M CB -1.516 30.847 32.600 -0.395 0.000 1.420 283 M HN 0.402 nan 8.290 nan 0.000 0.486 284 G N 2.359 111.224 108.800 0.108 0.000 2.553 284 G HA2 -0.223 3.774 3.960 0.062 0.000 0.218 284 G HA3 -0.223 3.774 3.960 0.062 0.000 0.218 284 G C -1.010 173.950 174.900 0.100 0.000 1.195 284 G CA 0.685 45.890 45.100 0.174 0.000 0.779 284 G HN 0.319 nan 8.290 nan 0.000 0.577 285 P HA -0.028 nan 4.420 nan 0.000 0.217 285 P C 1.970 179.302 177.300 0.053 0.000 1.150 285 P CA 0.689 63.833 63.100 0.073 0.000 0.832 285 P CB 0.008 31.758 31.700 0.082 0.000 0.787 286 I N -0.313 120.284 120.570 0.044 0.000 2.163 286 I HA -0.178 4.030 4.170 0.062 0.000 0.240 286 I C 2.272 178.400 176.117 0.020 0.000 1.081 286 I CA 1.687 62.998 61.300 0.019 0.000 1.353 286 I CB -1.829 36.171 38.000 -0.000 0.000 1.054 286 I HN -0.084 nan 8.210 nan 0.000 0.407 287 A N 0.414 123.251 122.820 0.027 0.000 1.917 287 A HA -0.269 4.088 4.320 0.062 0.000 0.219 287 A C 2.359 179.967 177.584 0.040 0.000 1.182 287 A CA 2.023 54.082 52.037 0.037 0.000 0.633 287 A CB -0.792 18.234 19.000 0.044 0.000 0.819 287 A HN 0.528 nan 8.150 nan 0.000 0.448 288 E N -0.409 119.817 120.200 0.043 0.000 2.110 288 E HA -0.241 4.146 4.350 0.062 0.000 0.193 288 E C 2.276 178.898 176.600 0.037 0.000 0.988 288 E CA 1.255 57.680 56.400 0.041 0.000 0.804 288 E CB -0.144 29.584 29.700 0.047 0.000 0.745 288 E HN 0.660 nan 8.360 nan 0.000 0.458 289 R N 0.206 120.726 120.500 0.033 0.000 2.092 289 R HA -0.089 4.288 4.340 0.062 0.000 0.231 289 R C 2.236 178.555 176.300 0.031 0.000 1.119 289 R CA 1.199 57.316 56.100 0.028 0.000 0.970 289 R CB -0.096 30.216 30.300 0.019 0.000 0.864 289 R HN 0.046 nan 8.270 nan 0.000 0.440 290 V N 1.378 121.314 119.914 0.036 0.000 2.343 290 V HA -0.232 3.925 4.120 0.062 0.000 0.247 290 V C 2.626 178.754 176.094 0.057 0.000 1.051 290 V CA 2.195 64.526 62.300 0.051 0.000 1.036 290 V CB -0.701 31.162 31.823 0.066 0.000 0.654 290 V HN 0.418 nan 8.190 nan 0.000 0.451 291 R N 0.059 120.591 120.500 0.053 0.000 2.083 291 R HA -0.220 4.158 4.340 0.062 0.000 0.237 291 R C 2.525 178.854 176.300 0.048 0.000 1.137 291 R CA 2.151 58.283 56.100 0.054 0.000 0.951 291 R CB -0.264 30.063 30.300 0.046 0.000 0.851 291 R HN 0.444 nan 8.270 nan 0.000 0.434 292 R N 0.533 121.057 120.500 0.041 0.000 2.070 292 R HA -0.129 4.249 4.340 0.062 0.000 0.233 292 R C 1.793 178.113 176.300 0.034 0.000 1.137 292 R CA 2.132 58.254 56.100 0.036 0.000 0.945 292 R CB -0.049 30.269 30.300 0.031 0.000 0.845 292 R HN 0.353 nan 8.270 nan 0.000 0.430 293 E N -0.893 119.326 120.200 0.032 0.000 2.285 293 E HA -0.036 4.352 4.350 0.062 0.000 0.194 293 E C 1.292 177.912 176.600 0.032 0.000 0.997 293 E CA 0.770 57.187 56.400 0.027 0.000 0.845 293 E CB 0.325 30.038 29.700 0.021 0.000 0.782 293 E HN 0.458 nan 8.360 nan 0.000 0.491 294 A N 0.782 123.629 122.820 0.045 0.000 2.303 294 A HA 0.109 4.466 4.320 0.062 0.000 0.217 294 A C 0.331 177.948 177.584 0.054 0.000 1.205 294 A CA -0.216 51.852 52.037 0.053 0.000 0.875 294 A CB 0.048 19.092 19.000 0.074 0.000 0.910 294 A HN 0.049 nan 8.150 nan 0.000 0.501 295 K N -1.486 118.944 120.400 0.050 0.000 3.257 295 K HA -0.176 4.181 4.320 0.062 0.000 0.270 295 K C -0.932 175.704 176.600 0.059 0.000 0.984 295 K CA 0.643 56.959 56.287 0.049 0.000 0.739 295 K CB -1.595 30.930 32.500 0.041 0.000 1.351 295 K HN 0.419 nan 8.250 nan 0.000 0.463 296 L N -0.508 120.756 121.223 0.068 0.000 2.455 296 L HA 0.556 4.934 4.340 0.062 0.000 0.264 296 L C -2.639 174.281 176.870 0.085 0.000 0.968 296 L CA -2.128 52.760 54.840 0.079 0.000 0.827 296 L CB 1.829 43.943 42.059 0.091 0.000 1.317 296 L HN -0.196 nan 8.230 nan 0.000 0.407 297 P HA 0.316 nan 4.420 nan 0.000 0.269 297 P C -1.364 175.992 177.300 0.093 0.000 1.209 297 P CA -0.122 63.044 63.100 0.111 0.000 0.776 297 P CB 0.836 32.651 31.700 0.191 0.000 0.876 298 V N -1.159 118.792 119.914 0.061 0.000 3.078 298 V HA 0.869 5.026 4.120 0.062 0.000 0.311 298 V C -0.616 175.488 176.094 0.017 0.000 1.138 298 V CA -0.542 61.792 62.300 0.057 0.000 1.007 298 V CB 1.983 33.839 31.823 0.055 0.000 1.045 298 V HN 0.568 nan 8.190 nan 0.000 0.432 299 T N 0.936 115.510 114.554 0.034 0.000 2.907 299 T HA 0.831 5.218 4.350 0.062 0.000 0.290 299 T C -0.556 174.153 174.700 0.016 0.000 1.066 299 T CA 0.357 62.447 62.100 -0.017 0.000 1.012 299 T CB 1.935 70.797 68.868 -0.009 0.000 1.184 299 T HN 1.563 nan 8.240 nan 0.000 0.522 300 S N -0.249 115.443 115.700 -0.015 0.000 2.727 300 S HA 0.904 5.411 4.470 0.062 0.000 0.278 300 S C -1.698 172.990 174.600 0.147 0.000 1.186 300 S CA 0.046 58.298 58.200 0.087 0.000 0.836 300 S CB 1.098 64.363 63.200 0.108 0.000 1.186 300 S HN 1.383 nan 8.310 nan 0.000 0.499 301 A N 0.463 123.488 122.820 0.342 0.000 2.581 301 A HA 0.805 5.162 4.320 0.062 0.000 0.290 301 A C -1.785 176.145 177.584 0.576 0.000 1.119 301 A CA -0.107 52.230 52.037 0.501 0.000 0.670 301 A CB 0.989 20.190 19.000 0.335 0.000 1.280 301 A HN 1.711 nan 8.150 nan 0.000 0.425 302 W N -0.320 121.135 121.300 0.259 0.000 3.066 302 W HA 0.129 4.831 4.660 0.070 0.000 0.454 302 W C 0.561 177.043 176.519 -0.062 0.000 1.792 302 W CA 0.845 58.283 57.345 0.154 0.000 0.466 302 W CB -1.046 28.592 29.460 0.297 0.000 2.864 302 W HN 2.674 nan 8.180 nan 0.000 0.436 303 G N 2.559 111.122 108.800 -0.395 0.000 2.131 303 G HA2 -0.345 3.652 3.960 0.062 0.000 0.223 303 G HA3 -0.345 3.652 3.960 0.062 0.000 0.223 303 G C 0.033 174.756 174.900 -0.295 0.000 0.990 303 G CA 0.249 45.136 45.100 -0.355 0.000 0.671 303 G HN 0.496 nan 8.290 nan 0.000 0.521 304 F N 1.243 121.169 119.950 -0.040 0.000 2.797 304 F HA 0.317 4.880 4.527 0.060 0.000 0.302 304 F C 2.402 178.193 175.800 -0.015 0.000 1.130 304 F CA 0.676 58.679 58.000 0.005 0.000 1.387 304 F CB 0.225 39.227 39.000 0.002 0.000 1.107 304 F HN 0.217 nan 8.300 nan 0.000 0.577 305 G N -0.519 108.271 108.800 -0.016 0.000 2.586 305 G HA2 -0.138 3.860 3.960 0.062 0.000 0.215 305 G HA3 -0.138 3.860 3.960 0.062 0.000 0.215 305 G C 0.677 175.860 174.900 0.472 0.000 1.128 305 G CA 0.469 45.546 45.100 -0.039 0.000 0.774 305 G HN 0.186 nan 8.290 nan 0.000 0.543 306 T N 2.241 116.998 114.554 0.338 0.000 2.747 306 T HA 0.331 4.718 4.350 0.062 0.000 0.301 306 T C -1.474 173.462 174.700 0.395 0.000 0.952 306 T CA -1.038 61.270 62.100 0.346 0.000 0.983 306 T CB 1.942 70.925 68.868 0.191 0.000 0.930 306 T HN -0.058 nan 8.240 nan 0.000 0.494 307 P HA -0.136 nan 4.420 nan 0.000 0.216 307 P C 1.419 178.846 177.300 0.211 0.000 1.150 307 P CA 1.025 64.301 63.100 0.293 0.000 0.843 307 P CB 0.218 31.927 31.700 0.013 0.000 0.787 308 Q N -1.380 118.514 119.800 0.156 0.000 2.224 308 Q HA -0.103 4.274 4.340 0.062 0.000 0.203 308 Q C 1.954 178.052 176.000 0.164 0.000 0.970 308 Q CA 0.876 56.754 55.803 0.126 0.000 0.865 308 Q CB -1.000 27.790 28.738 0.087 0.000 0.922 308 Q HN 0.159 nan 8.270 nan 0.000 0.445 309 L N 0.084 121.433 121.223 0.209 0.000 2.109 309 L HA 0.027 4.404 4.340 0.062 0.000 0.207 309 L C 1.940 179.038 176.870 0.381 0.000 1.086 309 L CA 1.888 56.879 54.840 0.251 0.000 0.760 309 L CB -1.093 41.089 42.059 0.204 0.000 0.910 309 L HN 0.178 nan 8.230 nan 0.000 0.437 310 A N -0.835 122.228 122.820 0.404 0.000 1.898 310 A HA -0.226 4.131 4.320 0.062 0.000 0.216 310 A C 2.248 179.925 177.584 0.155 0.000 1.181 310 A CA 1.615 53.838 52.037 0.309 0.000 0.620 310 A CB -0.571 18.618 19.000 0.316 0.000 0.819 310 A HN 0.488 nan 8.150 nan 0.000 0.442 311 E N 0.336 120.630 120.200 0.158 0.000 2.077 311 E HA -0.064 4.324 4.350 0.062 0.000 0.193 311 E C 1.993 178.649 176.600 0.095 0.000 0.989 311 E CA 1.637 58.100 56.400 0.106 0.000 0.800 311 E CB -0.447 29.316 29.700 0.105 0.000 0.746 311 E HN 0.458 nan 8.360 nan 0.000 0.452 312 A N 0.862 123.755 122.820 0.121 0.000 1.898 312 A HA -0.015 4.342 4.320 0.062 0.000 0.216 312 A C 2.476 180.124 177.584 0.107 0.000 1.181 312 A CA 2.000 54.103 52.037 0.109 0.000 0.620 312 A CB -1.122 17.950 19.000 0.121 0.000 0.819 312 A HN 0.396 nan 8.150 nan 0.000 0.442 313 A N -0.245 122.661 122.820 0.143 0.000 1.917 313 A HA -0.133 4.225 4.320 0.062 0.000 0.219 313 A C 2.198 179.798 177.584 0.027 0.000 1.182 313 A CA 1.720 53.823 52.037 0.110 0.000 0.633 313 A CB -0.618 18.446 19.000 0.107 0.000 0.819 313 A HN 0.491 nan 8.150 nan 0.000 0.448 314 L N -1.356 119.869 121.223 0.004 0.000 2.044 314 L HA -0.205 4.173 4.340 0.062 0.000 0.205 314 L C 2.906 179.785 176.870 0.015 0.000 1.075 314 L CA 1.498 56.328 54.840 -0.016 0.000 0.747 314 L CB -0.563 41.480 42.059 -0.026 0.000 0.903 314 L HN 0.455 nan 8.230 nan 0.000 0.435 315 Q N -0.326 119.495 119.800 0.035 0.000 2.170 315 Q HA -0.155 4.223 4.340 0.062 0.000 0.203 315 Q C 2.068 178.092 176.000 0.041 0.000 0.976 315 Q CA 1.430 57.257 55.803 0.040 0.000 0.858 315 Q CB -0.148 28.618 28.738 0.048 0.000 0.907 315 Q HN 0.539 nan 8.270 nan 0.000 0.433 316 A N 0.795 123.643 122.820 0.046 0.000 2.238 316 A HA -0.035 4.322 4.320 0.062 0.000 0.208 316 A C 0.093 177.700 177.584 0.040 0.000 1.177 316 A CA -0.042 52.023 52.037 0.047 0.000 0.804 316 A CB 0.039 19.075 19.000 0.060 0.000 0.823 316 A HN 0.396 nan 8.150 nan 0.000 0.482 317 N N -0.424 118.293 118.700 0.030 0.000 2.727 317 N HA -0.216 4.561 4.740 0.062 0.000 0.249 317 N C 0.515 176.039 175.510 0.023 0.000 1.048 317 N CA 1.285 54.348 53.050 0.022 0.000 0.714 317 N CB -1.414 37.091 38.487 0.030 0.000 0.959 317 N HN 0.805 nan 8.380 nan 0.000 0.544 318 Q N -0.571 119.243 119.800 0.023 0.000 2.354 318 Q HA 0.245 4.622 4.340 0.062 0.000 0.203 318 Q C 0.438 176.439 176.000 0.001 0.000 0.933 318 Q CA 0.770 56.590 55.803 0.029 0.000 0.901 318 Q CB 0.606 29.380 28.738 0.060 0.000 1.007 318 Q HN 0.430 nan 8.270 nan 0.000 0.495 319 L N -1.136 120.065 121.223 -0.037 0.000 2.465 319 L HA 0.254 4.632 4.340 0.062 0.000 0.257 319 L C -0.747 176.056 176.870 -0.111 0.000 0.988 319 L CA -0.456 54.331 54.840 -0.088 0.000 0.827 319 L CB 2.294 44.245 42.059 -0.179 0.000 1.397 319 L HN -0.082 nan 8.230 nan 0.000 0.410 320 D N 0.652 120.962 120.400 -0.150 0.000 2.379 320 D HA 0.288 4.966 4.640 0.062 0.000 0.218 320 D C -0.300 175.743 176.300 -0.429 0.000 1.006 320 D CA 0.635 54.472 54.000 -0.272 0.000 0.893 320 D CB 0.641 41.278 40.800 -0.273 0.000 1.019 320 D HN 0.138 nan 8.370 nan 0.000 0.503 321 L N 0.606 121.634 121.223 -0.324 0.000 2.354 321 L HA 0.538 4.916 4.340 0.062 0.000 0.264 321 L C -1.039 175.684 176.870 -0.245 0.000 1.008 321 L CA -1.145 53.524 54.840 -0.285 0.000 0.819 321 L CB 2.853 44.772 42.059 -0.232 0.000 1.339 321 L HN -0.279 nan 8.230 nan 0.000 0.420 322 V N 0.907 120.676 119.914 -0.242 0.000 2.370 322 V HA 0.325 4.482 4.120 0.062 0.000 0.283 322 V C 0.000 175.975 176.094 -0.198 0.000 1.023 322 V CA -0.406 61.703 62.300 -0.318 0.000 0.857 322 V CB 1.513 33.143 31.823 -0.322 0.000 0.985 322 V HN 0.755 nan 8.190 nan 0.000 0.443 323 S N 4.089 119.688 115.700 -0.169 0.000 2.452 323 S HA 0.538 5.046 4.470 0.062 0.000 0.284 323 S C -0.229 174.365 174.600 -0.010 0.000 1.171 323 S CA -0.425 57.742 58.200 -0.055 0.000 1.064 323 S CB 1.246 64.452 63.200 0.011 0.000 0.967 323 S HN 0.487 nan 8.310 nan 0.000 0.484 324 V N 3.828 123.708 119.914 -0.058 0.000 2.376 324 V HA 0.501 4.659 4.120 0.062 0.000 0.287 324 V C 0.957 177.028 176.094 -0.038 0.000 1.015 324 V CA -0.479 61.716 62.300 -0.175 0.000 0.834 324 V CB 1.117 32.566 31.823 -0.623 0.000 1.001 324 V HN 0.970 nan 8.190 nan 0.000 0.428 325 G N 3.620 112.388 108.800 -0.053 0.000 2.680 325 G HA2 0.045 4.042 3.960 0.062 0.000 0.224 325 G HA3 0.045 4.042 3.960 0.062 0.000 0.224 325 G C 1.240 176.135 174.900 -0.009 0.000 1.454 325 G CA -0.046 45.065 45.100 0.018 0.000 0.900 325 G HN 0.535 nan 8.290 nan 0.000 0.570 326 R N 0.584 121.039 120.500 -0.075 0.000 2.105 326 R HA -0.030 4.347 4.340 0.062 0.000 0.239 326 R C 2.866 179.098 176.300 -0.114 0.000 1.135 326 R CA 1.210 57.262 56.100 -0.080 0.000 0.967 326 R CB -0.367 29.849 30.300 -0.141 0.000 0.861 326 R HN 0.345 nan 8.270 nan 0.000 0.442 327 A N 0.129 122.805 122.820 -0.240 0.000 1.978 327 A HA -0.207 4.150 4.320 0.062 0.000 0.220 327 A C 1.547 178.988 177.584 -0.239 0.000 1.170 327 A CA 1.535 53.383 52.037 -0.314 0.000 0.636 327 A CB -0.586 18.028 19.000 -0.644 0.000 0.810 327 A HN 0.407 nan 8.150 nan 0.000 0.448 328 H N -0.828 118.154 119.070 -0.147 0.000 2.502 328 H HA 0.150 4.748 4.556 0.070 0.000 0.283 328 H C 1.793 177.142 175.328 0.035 0.000 1.015 328 H CA 1.134 57.176 56.048 -0.009 0.000 1.298 328 H CB -0.003 29.747 29.762 -0.020 0.000 1.411 328 H HN 0.412 nan 8.280 nan 0.000 0.556 329 L N -0.534 120.772 121.223 0.138 0.000 2.131 329 L HA -0.026 4.351 4.340 0.062 0.000 0.206 329 L C 2.637 179.548 176.870 0.069 0.000 1.087 329 L CA 0.762 55.683 54.840 0.135 0.000 0.767 329 L CB -0.311 41.820 42.059 0.119 0.000 0.917 329 L HN 0.300 nan 8.230 nan 0.000 0.441 330 A N -1.024 121.806 122.820 0.016 0.000 1.929 330 A HA -0.137 4.220 4.320 0.062 0.000 0.216 330 A C 0.728 178.302 177.584 -0.017 0.000 1.176 330 A CA 1.317 53.343 52.037 -0.018 0.000 0.628 330 A CB -0.094 18.872 19.000 -0.057 0.000 0.816 330 A HN 0.366 nan 8.150 nan 0.000 0.444 331 D N -2.466 117.940 120.400 0.010 0.000 2.375 331 D HA 0.352 5.029 4.640 0.062 0.000 0.241 331 D C -2.578 173.797 176.300 0.125 0.000 1.361 331 D CA -1.816 52.199 54.000 0.025 0.000 0.995 331 D CB 1.476 42.286 40.800 0.016 0.000 1.312 331 D HN -0.130 nan 8.370 nan 0.000 0.576 332 P HA -0.052 nan 4.420 nan 0.000 0.223 332 P C 0.259 177.831 177.300 0.454 0.000 1.144 332 P CA 1.031 64.259 63.100 0.212 0.000 0.783 332 P CB 0.004 31.729 31.700 0.040 0.000 0.771 333 H N -3.866 115.341 119.070 0.228 0.000 2.524 333 H HA 0.095 4.687 4.556 0.059 0.000 0.299 333 H C 1.136 176.660 175.328 0.328 0.000 1.074 333 H CA -0.627 55.581 56.048 0.267 0.000 1.115 333 H CB -0.348 29.532 29.762 0.196 0.000 1.522 333 H HN 0.175 nan 8.280 nan 0.000 0.543 334 W N 1.813 123.234 121.300 0.202 0.000 2.325 334 W HA -0.279 4.416 4.660 0.057 0.000 0.299 334 W C 2.215 178.869 176.519 0.225 0.000 1.215 334 W CA 1.886 59.263 57.345 0.054 0.000 1.244 334 W CB -0.001 29.209 29.460 -0.418 0.000 1.140 334 W HN 0.247 nan 8.180 nan 0.000 0.523 335 A N -0.631 122.472 122.820 0.472 0.000 1.933 335 A HA -0.272 4.085 4.320 0.062 0.000 0.218 335 A C 1.803 179.537 177.584 0.251 0.000 1.175 335 A CA 1.721 53.971 52.037 0.355 0.000 0.628 335 A CB -1.539 17.747 19.000 0.476 0.000 0.814 335 A HN 0.597 nan 8.150 nan 0.000 0.444 336 Y N -0.582 119.790 120.300 0.120 0.000 2.200 336 Y HA -0.181 4.414 4.550 0.075 0.000 0.290 336 Y C 1.913 177.785 175.900 -0.047 0.000 1.137 336 Y CA 1.509 59.625 58.100 0.026 0.000 1.163 336 Y CB -0.736 37.739 38.460 0.024 0.000 0.988 336 Y HN 0.345 nan 8.280 nan 0.000 0.518 337 F N 0.828 120.548 119.950 -0.383 0.000 2.095 337 F HA -0.176 4.341 4.527 -0.017 0.000 0.298 337 F C 2.326 177.785 175.800 -0.568 0.000 1.104 337 F CA 2.092 59.769 58.000 -0.539 0.000 1.232 337 F CB -0.882 37.861 39.000 -0.428 0.000 0.987 337 F HN 0.068 nan 8.300 nan 0.000 0.475 338 A N 0.557 122.968 122.820 -0.682 0.000 1.902 338 A HA -0.063 4.295 4.320 0.062 0.000 0.217 338 A C 2.421 179.834 177.584 -0.285 0.000 1.181 338 A CA 1.818 53.483 52.037 -0.621 0.000 0.623 338 A CB -1.610 16.916 19.000 -0.791 0.000 0.818 338 A HN 0.566 nan 8.150 nan 0.000 0.443 339 A N -0.239 122.448 122.820 -0.222 0.000 1.877 339 A HA -0.181 4.177 4.320 0.062 0.000 0.216 339 A C 2.136 179.456 177.584 -0.439 0.000 1.186 339 A CA 1.869 53.582 52.037 -0.540 0.000 0.620 339 A CB -0.453 18.157 19.000 -0.651 0.000 0.822 339 A HN 0.533 nan 8.150 nan 0.000 0.443 340 K N -0.873 119.235 120.400 -0.488 0.000 2.026 340 K HA -0.200 4.158 4.320 0.062 0.000 0.208 340 K C 2.152 178.510 176.600 -0.402 0.000 1.048 340 K CA 1.653 57.672 56.287 -0.447 0.000 0.929 340 K CB -0.135 32.022 32.500 -0.572 0.000 0.713 340 K HN 0.514 nan 8.250 nan 0.000 0.439 341 E N 1.133 121.017 120.200 -0.527 0.000 2.110 341 E HA -0.132 4.256 4.350 0.062 0.000 0.193 341 E C 1.480 177.929 176.600 -0.252 0.000 0.988 341 E CA 1.117 57.250 56.400 -0.445 0.000 0.804 341 E CB -0.011 29.311 29.700 -0.631 0.000 0.745 341 E HN 0.221 nan 8.360 nan 0.000 0.458 342 L N -1.227 119.871 121.223 -0.208 0.000 2.592 342 L HA 0.276 4.654 4.340 0.062 0.000 0.227 342 L C 1.284 178.089 176.870 -0.108 0.000 1.127 342 L CA 0.297 55.077 54.840 -0.100 0.000 0.884 342 L CB 0.021 42.083 42.059 0.005 0.000 1.065 342 L HN 0.407 nan 8.230 nan 0.000 0.457 343 G N 0.320 109.025 108.800 -0.159 0.000 2.136 343 G HA2 -0.250 3.747 3.960 0.062 0.000 0.242 343 G HA3 -0.250 3.747 3.960 0.062 0.000 0.242 343 G C 0.288 175.104 174.900 -0.139 0.000 0.989 343 G CA 0.018 45.039 45.100 -0.131 0.000 0.682 343 G HN 0.090 nan 8.290 nan 0.000 0.522 344 V N 1.189 120.973 119.914 -0.216 0.000 2.644 344 V HA 0.078 4.235 4.120 0.062 0.000 0.305 344 V C 1.182 177.185 176.094 -0.153 0.000 1.053 344 V CA 0.122 62.276 62.300 -0.244 0.000 1.186 344 V CB 0.921 32.440 31.823 -0.508 0.000 0.895 344 V HN 0.405 nan 8.190 nan 0.000 0.490 345 E N 5.363 125.504 120.200 -0.098 0.000 2.465 345 E HA 0.003 4.390 4.350 0.062 0.000 0.260 345 E C 0.421 177.009 176.600 -0.020 0.000 0.980 345 E CA -0.038 56.333 56.400 -0.049 0.000 0.927 345 E CB 0.240 29.919 29.700 -0.035 0.000 0.934 345 E HN 0.475 nan 8.360 nan 0.000 0.459 346 K N 1.042 121.459 120.400 0.027 0.000 3.451 346 K HA -0.246 4.111 4.320 0.062 0.000 0.273 346 K C 0.711 177.398 176.600 0.146 0.000 0.944 346 K CA 0.811 57.175 56.287 0.128 0.000 0.734 346 K CB -2.052 30.530 32.500 0.136 0.000 1.437 346 K HN 0.639 nan 8.250 nan 0.000 0.454 347 A N 0.691 123.549 122.820 0.063 0.000 1.978 347 A HA -0.209 4.148 4.320 0.062 0.000 0.220 347 A C 2.223 179.943 177.584 0.227 0.000 1.170 347 A CA 2.226 54.284 52.037 0.034 0.000 0.636 347 A CB -0.349 18.596 19.000 -0.092 0.000 0.810 347 A HN 0.726 nan 8.150 nan 0.000 0.448 348 S N -1.785 114.062 115.700 0.246 0.000 2.442 348 S HA -0.202 4.306 4.470 0.062 0.000 0.236 348 S C 1.349 175.803 174.600 -0.243 0.000 1.007 348 S CA 1.089 59.276 58.200 -0.022 0.000 0.965 348 S CB -0.768 62.334 63.200 -0.163 0.000 0.773 348 S HN 0.681 nan 8.310 nan 0.000 0.504 349 W N 2.152 123.445 121.300 -0.012 0.000 3.377 349 W HA 0.284 4.982 4.660 0.064 0.000 0.277 349 W C 1.991 178.506 176.519 -0.006 0.000 1.311 349 W CA 0.289 57.622 57.345 -0.021 0.000 1.703 349 W CB -0.637 28.816 29.460 -0.012 0.000 1.095 349 W HN 0.252 nan 8.180 nan 0.000 0.715 350 T N 0.666 115.304 114.554 0.140 0.000 2.915 350 T HA -0.054 4.334 4.350 0.062 0.000 0.269 350 T C 0.997 175.727 174.700 0.050 0.000 1.071 350 T CA 0.758 62.941 62.100 0.139 0.000 1.132 350 T CB -0.133 68.858 68.868 0.204 0.000 0.878 350 T HN -0.116 nan 8.240 nan 0.000 0.479 351 L N 0.956 122.117 121.223 -0.104 0.000 2.416 351 L HA 0.400 4.778 4.340 0.062 0.000 0.262 351 L C -2.299 174.459 176.870 -0.185 0.000 1.093 351 L CA -2.705 52.019 54.840 -0.193 0.000 0.801 351 L CB 0.330 42.189 42.059 -0.333 0.000 1.191 351 L HN -0.144 nan 8.230 nan 0.000 0.459 352 P HA 0.075 nan 4.420 nan 0.000 0.272 352 P C 0.001 177.109 177.300 -0.320 0.000 1.230 352 P CA -0.241 62.732 63.100 -0.212 0.000 0.788 352 P CB 0.702 32.234 31.700 -0.281 0.000 0.949 353 A N 3.481 126.183 122.820 -0.197 0.000 1.927 353 A HA -0.155 4.203 4.320 0.062 0.000 0.220 353 A C -0.489 176.992 177.584 -0.172 0.000 1.185 353 A CA 2.057 53.948 52.037 -0.242 0.000 0.639 353 A CB -2.573 16.484 19.000 0.094 0.000 0.820 353 A HN 0.505 nan 8.150 nan 0.000 0.451 354 P HA -0.121 nan 4.420 nan 0.000 0.221 354 P C 0.630 177.973 177.300 0.071 0.000 1.145 354 P CA 1.076 64.151 63.100 -0.041 0.000 0.795 354 P CB -0.062 31.517 31.700 -0.202 0.000 0.775 355 Y N -1.150 119.036 120.300 -0.189 0.000 2.353 355 Y HA 0.323 4.913 4.550 0.066 0.000 0.294 355 Y C 2.522 178.132 175.900 -0.484 0.000 1.135 355 Y CA -0.206 57.713 58.100 -0.302 0.000 1.176 355 Y CB -1.551 36.715 38.460 -0.323 0.000 1.124 355 Y HN -0.156 nan 8.280 nan 0.000 0.537 356 A N 0.844 123.360 122.820 -0.506 0.000 1.908 356 A HA -0.240 4.118 4.320 0.062 0.000 0.218 356 A C 2.192 179.287 177.584 -0.816 0.000 1.181 356 A CA 2.126 53.597 52.037 -0.943 0.000 0.627 356 A CB -1.321 16.599 19.000 -1.800 0.000 0.818 356 A HN 0.694 nan 8.150 nan 0.000 0.445 357 H N -0.731 117.956 119.070 -0.640 0.000 2.387 357 H HA 0.051 4.646 4.556 0.065 0.000 0.299 357 H C 1.997 177.261 175.328 -0.107 0.000 1.090 357 H CA 1.657 57.587 56.048 -0.197 0.000 1.332 357 H CB -0.626 29.118 29.762 -0.030 0.000 1.386 357 H HN 0.374 nan 8.280 nan 0.000 0.516 358 A N 1.336 123.549 122.820 -1.011 0.000 2.014 358 A HA 0.089 4.446 4.320 0.062 0.000 0.218 358 A C 2.580 179.971 177.584 -0.321 0.000 1.163 358 A CA 0.863 52.468 52.037 -0.720 0.000 0.652 358 A CB -0.457 18.171 19.000 -0.620 0.000 0.808 358 A HN 0.422 nan 8.150 nan 0.000 0.449 359 L N -0.017 121.033 121.223 -0.290 0.000 2.590 359 L HA 0.099 4.476 4.340 0.062 0.000 0.227 359 L C 1.205 178.033 176.870 -0.069 0.000 1.099 359 L CA -0.153 54.588 54.840 -0.165 0.000 0.872 359 L CB -0.250 41.678 42.059 -0.219 0.000 1.088 359 L HN 0.559 nan 8.230 nan 0.000 0.479 360 E N 0.000 120.158 120.200 -0.070 0.000 2.725 360 E HA 0.000 4.387 4.350 0.062 0.000 0.291 360 E CA 0.000 56.420 56.400 0.034 0.000 0.976 360 E CB 0.000 29.778 29.700 0.130 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440