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 1lkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGKITPVSVK KVDDKVTLYK TTATADSDKF KISQILTFNF IKDKSYDKDT DATA SEQUENCE LVLKATGNIN SGFVKPNPND YDFSKLYWGA KYNVSISSQS NDSVNVVDYA DATA SEQUENCE PKNQNEEFQV QNTLGYTFGG DISISNGLXX XXXXXTAFSE TINYKQESYR DATA SEQUENCE TTLSRNTNYK NVGWGVEAHK IMNNGWGPYG RDSFHPTYGN ELFLAGRQSS DATA SEQUENCE AYAGQNFIAQ HQMPLLSRSN FNPEFLSVLS HRQDGAKKSK ITVTYQREMD DATA SEQUENCE LYQIRWNGFY WAGANYKNFK TRTFKSTYEI DWENHKVKLL DTKETENNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.437 56.400 0.062 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 G N 0.976 109.814 108.800 0.063 0.000 2.562 2 G HA2 0.752 4.712 3.960 0.000 0.000 0.190 2 G HA3 0.752 4.712 3.960 0.000 0.000 0.190 2 G C -0.667 174.272 174.900 0.064 0.000 1.196 2 G CA 0.249 45.387 45.100 0.063 0.000 0.986 2 G HN 1.200 nan 8.290 nan 0.000 0.512 3 K N -1.269 119.178 120.400 0.079 0.000 2.495 3 K HA 0.808 5.128 4.320 0.000 0.000 0.268 3 K C -1.664 174.992 176.600 0.094 0.000 1.008 3 K CA -0.964 55.366 56.287 0.073 0.000 0.882 3 K CB 2.254 34.783 32.500 0.048 0.000 1.443 3 K HN 0.415 nan 8.250 nan 0.000 0.447 4 I N 1.990 122.607 120.570 0.078 0.000 2.447 4 I HA 0.196 4.367 4.170 0.000 0.000 0.287 4 I C -0.053 176.096 176.117 0.053 0.000 1.023 4 I CA -0.859 60.487 61.300 0.077 0.000 1.083 4 I CB 2.258 40.306 38.000 0.080 0.000 1.245 4 I HN 0.872 nan 8.210 nan 0.000 0.434 5 T N 3.286 117.873 114.554 0.055 0.000 2.813 5 T HA 0.415 4.765 4.350 0.000 0.000 0.297 5 T C -2.402 172.325 174.700 0.044 0.000 1.036 5 T CA -1.197 60.931 62.100 0.047 0.000 1.044 5 T CB 0.714 69.612 68.868 0.050 0.000 0.993 5 T HN 0.190 nan 8.240 nan 0.000 0.535 6 P HA 0.344 nan 4.420 nan 0.000 0.274 6 P C -0.700 176.633 177.300 0.055 0.000 1.256 6 P CA -0.792 62.330 63.100 0.037 0.000 0.795 6 P CB 0.360 32.078 31.700 0.031 0.000 1.038 7 V N 0.842 120.794 119.914 0.063 0.000 2.555 7 V HA 0.207 4.328 4.120 0.000 0.000 0.286 7 V C 0.542 176.697 176.094 0.101 0.000 1.044 7 V CA 0.059 62.420 62.300 0.102 0.000 1.026 7 V CB 0.343 32.238 31.823 0.121 0.000 0.981 7 V HN 0.642 nan 8.190 nan 0.000 0.480 8 S N 4.238 120.000 115.700 0.103 0.000 2.525 8 S HA 0.801 5.272 4.470 0.000 0.000 0.290 8 S C -0.492 174.143 174.600 0.058 0.000 1.152 8 S CA -0.720 57.521 58.200 0.068 0.000 1.072 8 S CB 1.769 64.999 63.200 0.050 0.000 1.027 8 S HN 1.111 nan 8.310 nan 0.000 0.500 9 V N -0.375 119.541 119.914 0.003 0.000 2.628 9 V HA 0.900 5.020 4.120 0.000 0.000 0.306 9 V C -0.809 175.195 176.094 -0.150 0.000 1.045 9 V CA -0.945 61.278 62.300 -0.130 0.000 0.905 9 V CB 1.419 33.190 31.823 -0.087 0.000 0.997 9 V HN 1.096 nan 8.190 nan 0.000 0.436 10 K N 3.293 123.545 120.400 -0.247 0.000 2.640 10 K HA 0.449 4.769 4.320 0.000 0.000 0.245 10 K C -0.764 175.731 176.600 -0.176 0.000 0.962 10 K CA -0.472 55.726 56.287 -0.148 0.000 0.896 10 K CB 1.617 34.068 32.500 -0.082 0.000 1.147 10 K HN 0.875 nan 8.250 nan 0.000 0.445 11 K N 4.141 124.470 120.400 -0.118 0.000 2.349 11 K HA 0.123 4.443 4.320 0.000 0.000 0.288 11 K C 0.303 176.894 176.600 -0.014 0.000 1.058 11 K CA -0.370 55.870 56.287 -0.079 0.000 0.953 11 K CB 0.848 33.323 32.500 -0.042 0.000 0.997 11 K HN 0.491 nan 8.250 nan 0.000 0.477 12 V N 3.578 123.505 119.914 0.022 0.000 2.284 12 V HA -0.098 4.022 4.120 0.000 0.000 0.236 12 V C 0.903 177.087 176.094 0.149 0.000 1.044 12 V CA 1.317 63.679 62.300 0.102 0.000 1.019 12 V CB -0.195 31.713 31.823 0.142 0.000 0.657 12 V HN 0.800 nan 8.190 nan 0.000 0.465 13 D N -0.692 119.826 120.400 0.197 0.000 2.625 13 D HA 0.378 5.018 4.640 0.000 0.000 0.213 13 D C 0.949 177.299 176.300 0.082 0.000 1.271 13 D CA 0.706 54.786 54.000 0.134 0.000 1.161 13 D CB 0.157 41.042 40.800 0.142 0.000 1.173 13 D HN 0.221 nan 8.370 nan 0.000 0.549 14 D N -1.760 118.679 120.400 0.066 0.000 2.500 14 D HA 0.300 4.940 4.640 0.000 0.000 0.217 14 D C 1.156 177.500 176.300 0.074 0.000 1.159 14 D CA 0.829 54.861 54.000 0.053 0.000 0.828 14 D CB -0.116 40.701 40.800 0.029 0.000 1.039 14 D HN 0.221 nan 8.370 nan 0.000 0.512 15 K N -0.256 120.211 120.400 0.111 0.000 2.262 15 K HA 0.615 4.935 4.320 0.000 0.000 0.200 15 K C 0.987 177.697 176.600 0.183 0.000 1.058 15 K CA 0.771 57.146 56.287 0.147 0.000 0.974 15 K CB 0.244 32.846 32.500 0.170 0.000 0.910 15 K HN 0.368 nan 8.250 nan 0.000 0.484 16 V N 2.159 122.206 119.914 0.221 0.000 2.513 16 V HA 0.536 4.656 4.120 0.000 0.000 0.299 16 V C -0.727 175.397 176.094 0.050 0.000 1.035 16 V CA -0.605 61.789 62.300 0.158 0.000 0.889 16 V CB 1.783 33.716 31.823 0.183 0.000 0.988 16 V HN 0.423 nan 8.190 nan 0.000 0.440 17 T N 5.887 120.418 114.554 -0.039 0.000 2.879 17 T HA 0.599 4.949 4.350 0.000 0.000 0.290 17 T C -0.617 173.841 174.700 -0.404 0.000 0.993 17 T CA -0.408 61.548 62.100 -0.239 0.000 0.975 17 T CB 1.154 69.842 68.868 -0.300 0.000 0.981 17 T HN 0.342 nan 8.240 nan 0.000 0.439 18 L N 3.401 124.365 121.223 -0.432 0.000 2.307 18 L HA 0.589 4.929 4.340 0.000 0.000 0.282 18 L C -1.049 175.503 176.870 -0.531 0.000 1.051 18 L CA -0.942 53.690 54.840 -0.346 0.000 0.804 18 L CB 0.661 42.638 42.059 -0.136 0.000 1.197 18 L HN 0.634 nan 8.230 nan 0.000 0.431 19 Y N 2.111 122.359 120.300 -0.087 0.000 2.376 19 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 19 Y C -0.123 175.835 175.900 0.096 0.000 0.965 19 Y CA -0.754 57.320 58.100 -0.043 0.000 1.078 19 Y CB 2.015 40.351 38.460 -0.208 0.000 1.193 19 Y HN 0.419 nan 8.280 nan 0.000 0.452 20 K N 1.490 122.029 120.400 0.231 0.000 2.422 20 K HA 0.737 5.057 4.320 0.000 0.000 0.251 20 K C -1.520 175.194 176.600 0.190 0.000 0.933 20 K CA -0.498 55.904 56.287 0.193 0.000 0.798 20 K CB 2.211 34.782 32.500 0.117 0.000 1.238 20 K HN 0.703 nan 8.250 nan 0.000 0.428 21 T N 1.521 116.196 114.554 0.203 0.000 3.041 21 T HA 0.373 4.723 4.350 0.000 0.000 0.321 21 T C -1.571 173.239 174.700 0.183 0.000 1.184 21 T CA -0.363 61.836 62.100 0.165 0.000 1.050 21 T CB 1.535 70.490 68.868 0.146 0.000 1.159 21 T HN 0.537 nan 8.240 nan 0.000 0.469 22 T N 3.415 118.045 114.554 0.128 0.000 2.792 22 T HA 0.769 5.119 4.350 0.000 0.000 0.280 22 T C -0.392 174.370 174.700 0.104 0.000 0.990 22 T CA -0.555 61.615 62.100 0.116 0.000 0.960 22 T CB 1.346 70.254 68.868 0.067 0.000 0.939 22 T HN 0.876 nan 8.240 nan 0.000 0.439 23 A N 2.610 125.497 122.820 0.112 0.000 2.337 23 A HA 0.799 5.119 4.320 0.000 0.000 0.329 23 A C -0.044 177.603 177.584 0.104 0.000 1.146 23 A CA -0.686 51.411 52.037 0.100 0.000 0.800 23 A CB 1.094 20.090 19.000 -0.007 0.000 1.220 23 A HN 0.676 nan 8.150 nan 0.000 0.472 24 T N 1.426 116.066 114.554 0.142 0.000 2.840 24 T HA 0.654 5.004 4.350 0.000 0.000 0.287 24 T C -0.532 174.273 174.700 0.175 0.000 0.991 24 T CA 0.056 62.231 62.100 0.124 0.000 0.964 24 T CB 1.295 70.208 68.868 0.076 0.000 0.954 24 T HN 1.256 nan 8.240 nan 0.000 0.438 25 A N 3.737 126.682 122.820 0.208 0.000 2.343 25 A HA 0.760 5.080 4.320 0.000 0.000 0.308 25 A C -0.922 176.796 177.584 0.223 0.000 1.092 25 A CA -0.785 51.422 52.037 0.284 0.000 0.751 25 A CB 0.994 20.226 19.000 0.388 0.000 1.203 25 A HN 0.722 nan 8.150 nan 0.000 0.452 26 D N 0.879 121.288 120.400 0.015 0.000 2.419 26 D HA 0.514 5.154 4.640 0.000 0.000 0.234 26 D C -0.855 175.027 176.300 -0.698 0.000 1.014 26 D CA -0.241 53.564 54.000 -0.325 0.000 0.919 26 D CB 2.171 42.873 40.800 -0.163 0.000 1.366 26 D HN 0.373 nan 8.370 nan 0.000 0.490 27 S N 0.676 115.867 115.700 -0.849 0.000 2.718 27 S HA 0.143 4.613 4.470 0.000 0.000 0.294 27 S C 0.325 174.713 174.600 -0.354 0.000 1.157 27 S CA -0.647 57.118 58.200 -0.725 0.000 1.121 27 S CB 0.514 63.181 63.200 -0.888 0.000 1.015 27 S HN 0.200 nan 8.310 nan 0.000 0.479 28 D N 3.550 123.804 120.400 -0.243 0.000 2.144 28 D HA -0.111 4.529 4.640 0.000 0.000 0.199 28 D C 1.733 177.972 176.300 -0.102 0.000 0.984 28 D CA 0.911 54.830 54.000 -0.135 0.000 0.834 28 D CB 0.151 40.891 40.800 -0.100 0.000 0.955 28 D HN 0.630 nan 8.370 nan 0.000 0.465 29 K N 0.064 120.365 120.400 -0.164 0.000 2.009 29 K HA -0.139 4.181 4.320 0.000 0.000 0.210 29 K C 1.591 178.241 176.600 0.083 0.000 1.049 29 K CA 1.063 57.283 56.287 -0.113 0.000 0.929 29 K CB -0.055 32.280 32.500 -0.275 0.000 0.714 29 K HN 0.016 nan 8.250 nan 0.000 0.440 30 F N 0.945 120.869 119.950 -0.043 0.000 2.797 30 F HA 0.202 4.730 4.527 0.000 0.000 0.302 30 F C 0.257 176.056 175.800 -0.003 0.000 1.130 30 F CA 0.133 58.127 58.000 -0.010 0.000 1.387 30 F CB -0.229 38.781 39.000 0.017 0.000 1.107 30 F HN 0.025 nan 8.300 nan 0.000 0.577 31 K N 0.670 121.144 120.400 0.123 0.000 3.096 31 K HA -0.205 4.115 4.320 0.000 0.000 0.266 31 K C -0.507 176.148 176.600 0.092 0.000 1.043 31 K CA 0.315 56.647 56.287 0.075 0.000 0.758 31 K CB -1.829 30.727 32.500 0.092 0.000 1.260 31 K HN 0.242 nan 8.250 nan 0.000 0.481 32 I N 0.356 120.953 120.570 0.046 0.000 2.433 32 I HA 0.197 4.367 4.170 0.000 0.000 0.292 32 I C 0.075 176.160 176.117 -0.053 0.000 1.001 32 I CA -0.690 60.662 61.300 0.087 0.000 1.119 32 I CB 2.008 40.128 38.000 0.199 0.000 1.289 32 I HN 0.075 nan 8.210 nan 0.000 0.438 33 S N 6.327 122.063 115.700 0.060 0.000 2.605 33 S HA 0.453 4.924 4.470 0.000 0.000 0.308 33 S C -0.943 173.709 174.600 0.086 0.000 1.113 33 S CA -0.634 57.576 58.200 0.017 0.000 1.049 33 S CB 1.151 64.361 63.200 0.015 0.000 1.001 33 S HN 0.594 nan 8.310 nan 0.000 0.480 34 Q N 4.018 123.815 119.800 -0.004 0.000 2.307 34 Q HA 0.529 4.869 4.340 0.000 0.000 0.262 34 Q C -0.898 175.108 176.000 0.011 0.000 0.961 34 Q CA -0.385 55.342 55.803 -0.127 0.000 0.882 34 Q CB 1.838 30.403 28.738 -0.289 0.000 1.264 34 Q HN 0.685 nan 8.270 nan 0.000 0.446 35 I N 4.316 124.914 120.570 0.048 0.000 2.411 35 I HA 0.321 4.491 4.170 0.000 0.000 0.284 35 I C -0.832 175.280 176.117 -0.008 0.000 1.012 35 I CA -0.511 60.806 61.300 0.028 0.000 1.119 35 I CB 1.036 39.051 38.000 0.025 0.000 1.261 35 I HN 0.377 nan 8.210 nan 0.000 0.448 36 L N 6.196 127.385 121.223 -0.058 0.000 2.294 36 L HA 0.465 4.805 4.340 0.000 0.000 0.283 36 L C -0.274 176.464 176.870 -0.220 0.000 1.015 36 L CA -0.377 54.332 54.840 -0.218 0.000 0.831 36 L CB 1.562 43.427 42.059 -0.324 0.000 1.217 36 L HN 0.492 nan 8.230 nan 0.000 0.420 37 T N 3.083 117.484 114.554 -0.256 0.000 2.753 37 T HA 0.463 4.813 4.350 0.000 0.000 0.297 37 T C -0.375 174.169 174.700 -0.260 0.000 0.981 37 T CA -0.195 61.828 62.100 -0.129 0.000 0.956 37 T CB 0.118 68.957 68.868 -0.049 0.000 0.936 37 T HN 0.084 nan 8.240 nan 0.000 0.463 38 F N 3.378 123.226 119.950 -0.171 0.000 2.371 38 F HA 0.335 4.863 4.527 0.000 0.000 0.363 38 F C 1.030 176.626 175.800 -0.339 0.000 1.122 38 F CA -0.962 56.830 58.000 -0.347 0.000 1.129 38 F CB 0.643 39.386 39.000 -0.427 0.000 1.173 38 F HN 0.384 nan 8.300 nan 0.000 0.489 39 N N 5.026 123.560 118.700 -0.278 0.000 2.546 39 N HA 0.215 4.955 4.740 0.000 0.000 0.238 39 N C -1.108 174.146 175.510 -0.426 0.000 0.984 39 N CA -0.289 52.584 53.050 -0.295 0.000 0.935 39 N CB 0.860 39.076 38.487 -0.451 0.000 1.122 39 N HN 0.320 nan 8.380 nan 0.000 0.510 40 F N 1.892 121.779 119.950 -0.104 0.000 2.420 40 F HA 0.410 4.937 4.527 0.000 0.000 0.352 40 F C 0.988 176.735 175.800 -0.088 0.000 1.108 40 F CA -0.492 57.480 58.000 -0.046 0.000 1.162 40 F CB 0.940 40.000 39.000 0.100 0.000 1.118 40 F HN 0.175 nan 8.300 nan 0.000 0.510 41 I N 4.992 125.571 120.570 0.016 0.000 2.359 41 I HA 0.260 4.430 4.170 0.000 0.000 0.284 41 I C -0.530 175.602 176.117 0.025 0.000 1.018 41 I CA -0.903 60.304 61.300 -0.154 0.000 1.173 41 I CB 0.839 38.494 38.000 -0.575 0.000 1.326 41 I HN 0.309 nan 8.210 nan 0.000 0.462 42 K N 4.591 125.060 120.400 0.115 0.000 2.264 42 K HA 0.324 4.644 4.320 0.000 0.000 0.277 42 K C -0.886 175.791 176.600 0.128 0.000 1.067 42 K CA -0.422 55.969 56.287 0.174 0.000 0.900 42 K CB 1.377 34.041 32.500 0.273 0.000 1.124 42 K HN 0.410 nan 8.250 nan 0.000 0.469 43 D N 2.516 123.005 120.400 0.148 0.000 2.462 43 D HA 0.181 4.821 4.640 0.000 0.000 0.245 43 D C 0.398 176.801 176.300 0.172 0.000 1.122 43 D CA -0.378 53.737 54.000 0.191 0.000 0.864 43 D CB 0.933 41.905 40.800 0.287 0.000 1.098 43 D HN 0.200 nan 8.370 nan 0.000 0.541 44 K N 0.740 121.230 120.400 0.150 0.000 2.360 44 K HA -0.082 4.238 4.320 0.000 0.000 0.201 44 K C 1.497 178.165 176.600 0.113 0.000 1.046 44 K CA 0.965 57.323 56.287 0.118 0.000 0.945 44 K CB 0.098 32.657 32.500 0.099 0.000 0.750 44 K HN 0.330 nan 8.250 nan 0.000 0.464 45 S N -1.064 114.720 115.700 0.139 0.000 2.631 45 S HA 0.002 4.473 4.470 0.000 0.000 0.217 45 S C 0.276 174.949 174.600 0.121 0.000 0.958 45 S CA -0.629 57.644 58.200 0.122 0.000 0.920 45 S CB -0.478 62.803 63.200 0.135 0.000 0.776 45 S HN 0.305 nan 8.310 nan 0.000 0.517 46 Y N 0.740 121.123 120.300 0.138 0.000 2.477 46 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 46 Y C 0.069 176.037 175.900 0.112 0.000 0.981 46 Y CA -1.293 56.886 58.100 0.131 0.000 1.033 46 Y CB 0.913 39.483 38.460 0.183 0.000 1.245 46 Y HN 0.429 nan 8.280 nan 0.000 0.455 47 D N 0.412 120.865 120.400 0.090 0.000 2.413 47 D HA 0.168 4.808 4.640 0.000 0.000 0.237 47 D C -0.238 176.108 176.300 0.077 0.000 1.171 47 D CA 0.317 54.361 54.000 0.074 0.000 0.839 47 D CB 0.232 41.065 40.800 0.055 0.000 0.950 47 D HN 0.524 nan 8.370 nan 0.000 0.499 48 K N 0.094 120.555 120.400 0.101 0.000 2.502 48 K HA 0.271 4.591 4.320 0.000 0.000 0.257 48 K C -1.360 175.320 176.600 0.133 0.000 0.938 48 K CA -0.826 55.522 56.287 0.102 0.000 0.819 48 K CB 2.061 34.623 32.500 0.103 0.000 1.333 48 K HN -0.124 nan 8.250 nan 0.000 0.434 49 D N 1.531 121.998 120.400 0.111 0.000 2.210 49 D HA 0.250 4.891 4.640 0.000 0.000 0.249 49 D C -0.621 175.870 176.300 0.319 0.000 1.078 49 D CA 0.082 54.204 54.000 0.203 0.000 0.875 49 D CB 1.793 42.710 40.800 0.196 0.000 1.175 49 D HN 0.291 nan 8.370 nan 0.000 0.440 50 T N 1.791 116.540 114.554 0.326 0.000 2.829 50 T HA 0.471 4.821 4.350 0.000 0.000 0.280 50 T C -0.491 174.346 174.700 0.228 0.000 0.999 50 T CA -0.642 61.626 62.100 0.281 0.000 0.983 50 T CB 1.286 70.220 68.868 0.109 0.000 0.968 50 T HN 0.119 nan 8.240 nan 0.000 0.446 51 L N 4.154 125.491 121.223 0.191 0.000 2.349 51 L HA 0.692 5.032 4.340 0.000 0.000 0.278 51 L C -1.230 175.548 176.870 -0.153 0.000 0.996 51 L CA -0.617 54.116 54.840 -0.179 0.000 0.825 51 L CB 1.469 43.256 42.059 -0.454 0.000 1.243 51 L HN 0.442 nan 8.230 nan 0.000 0.412 52 V N 6.387 126.132 119.914 -0.282 0.000 2.311 52 V HA 0.363 4.483 4.120 0.000 0.000 0.275 52 V C -0.294 175.683 176.094 -0.195 0.000 1.022 52 V CA -0.487 61.716 62.300 -0.162 0.000 0.830 52 V CB 1.183 32.907 31.823 -0.164 0.000 1.012 52 V HN 0.670 nan 8.190 nan 0.000 0.452 53 L N 5.897 127.020 121.223 -0.167 0.000 2.264 53 L HA 0.509 4.849 4.340 0.000 0.000 0.289 53 L C -0.052 176.723 176.870 -0.157 0.000 1.044 53 L CA 0.060 54.714 54.840 -0.310 0.000 0.807 53 L CB 0.940 42.767 42.059 -0.387 0.000 1.192 53 L HN 0.580 nan 8.230 nan 0.000 0.425 54 K N 4.665 124.958 120.400 -0.178 0.000 2.293 54 K HA 0.751 5.072 4.320 0.000 0.000 0.267 54 K C -1.056 175.480 176.600 -0.108 0.000 1.010 54 K CA -0.493 55.744 56.287 -0.084 0.000 0.875 54 K CB 1.097 33.571 32.500 -0.044 0.000 1.106 54 K HN 0.788 nan 8.250 nan 0.000 0.450 55 A N 3.496 126.299 122.820 -0.028 0.000 2.258 55 A HA 0.471 4.791 4.320 0.000 0.000 0.316 55 A C -0.116 177.505 177.584 0.061 0.000 1.279 55 A CA -0.450 51.628 52.037 0.068 0.000 0.876 55 A CB 0.682 19.811 19.000 0.216 0.000 1.170 55 A HN 0.871 nan 8.150 nan 0.000 0.520 56 T N -0.422 114.177 114.554 0.075 0.000 2.645 56 T HA 0.955 5.306 4.350 0.000 0.000 0.273 56 T C 0.533 175.297 174.700 0.107 0.000 0.960 56 T CA 0.131 62.227 62.100 -0.007 0.000 1.051 56 T CB 1.236 70.062 68.868 -0.070 0.000 1.366 56 T HN 2.427 nan 8.240 nan 0.000 0.536 57 G N 0.893 109.694 108.800 0.002 0.000 2.317 57 G HA2 0.201 4.161 3.960 0.000 0.000 0.196 57 G HA3 0.201 4.161 3.960 0.000 0.000 0.196 57 G C -1.123 173.764 174.900 -0.022 0.000 1.255 57 G CA -0.116 45.018 45.100 0.057 0.000 1.243 57 G HN 1.183 nan 8.290 nan 0.000 0.535 58 N N -0.782 117.957 118.700 0.065 0.000 2.308 58 N HA 0.688 5.428 4.740 0.000 0.000 0.283 58 N C -1.377 174.199 175.510 0.110 0.000 1.105 58 N CA -0.702 52.346 53.050 -0.003 0.000 0.840 58 N CB 1.758 40.243 38.487 -0.003 0.000 1.633 58 N HN 0.687 nan 8.380 nan 0.000 0.476 59 I N 2.041 122.650 120.570 0.065 0.000 2.476 59 I HA 0.272 4.443 4.170 0.000 0.000 0.281 59 I C -0.124 176.145 176.117 0.253 0.000 1.040 59 I CA -0.800 60.637 61.300 0.227 0.000 1.094 59 I CB 1.417 39.621 38.000 0.339 0.000 1.219 59 I HN 0.562 nan 8.210 nan 0.000 0.450 60 N N 3.054 121.895 118.700 0.235 0.000 2.416 60 N HA -0.029 4.711 4.740 0.000 0.000 0.246 60 N C 1.230 176.944 175.510 0.340 0.000 1.260 60 N CA 0.478 53.664 53.050 0.228 0.000 0.897 60 N CB 1.203 39.790 38.487 0.167 0.000 1.110 60 N HN 0.718 nan 8.380 nan 0.000 0.439 61 S N 1.817 117.714 115.700 0.328 0.000 2.436 61 S HA 0.051 4.521 4.470 0.000 0.000 0.228 61 S C 1.402 176.128 174.600 0.211 0.000 1.014 61 S CA 0.780 59.184 58.200 0.340 0.000 0.950 61 S CB -0.320 63.093 63.200 0.355 0.000 0.784 61 S HN 0.971 nan 8.310 nan 0.000 0.504 62 G N 0.842 109.757 108.800 0.192 0.000 2.143 62 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 62 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 62 G C -0.117 174.875 174.900 0.153 0.000 0.991 62 G CA 0.090 45.259 45.100 0.115 0.000 0.689 62 G HN 0.724 nan 8.290 nan 0.000 0.522 63 F N 0.953 120.965 119.950 0.104 0.000 2.607 63 F HA 0.455 4.982 4.527 0.000 0.000 0.374 63 F C 0.356 176.211 175.800 0.092 0.000 1.104 63 F CA 0.077 58.151 58.000 0.124 0.000 1.296 63 F CB 0.862 39.921 39.000 0.097 0.000 1.085 63 F HN 0.074 nan 8.300 nan 0.000 0.584 64 V N 6.857 126.282 119.914 -0.815 0.000 2.483 64 V HA 0.254 4.374 4.120 0.000 0.000 0.297 64 V C -0.318 175.204 176.094 -0.954 0.000 1.027 64 V CA -1.262 60.683 62.300 -0.591 0.000 0.855 64 V CB 1.591 33.319 31.823 -0.159 0.000 0.995 64 V HN 0.690 nan 8.190 nan 0.000 0.424 65 K N 5.677 125.688 120.400 -0.648 0.000 2.336 65 K HA 0.264 4.584 4.320 0.000 0.000 0.262 65 K C -2.250 174.176 176.600 -0.291 0.000 0.992 65 K CA -0.924 55.145 56.287 -0.363 0.000 0.927 65 K CB 0.163 32.639 32.500 -0.039 0.000 0.956 65 K HN 0.451 nan 8.250 nan 0.000 0.495 66 P HA 0.011 nan 4.420 nan 0.000 0.278 66 P C -1.051 176.206 177.300 -0.072 0.000 1.258 66 P CA -0.503 62.457 63.100 -0.233 0.000 0.811 66 P CB 0.552 32.039 31.700 -0.355 0.000 1.063 67 N N 2.224 120.911 118.700 -0.021 0.000 2.411 67 N HA 0.075 4.815 4.740 0.000 0.000 0.259 67 N C -1.387 174.160 175.510 0.063 0.000 1.103 67 N CA -2.341 50.722 53.050 0.022 0.000 0.954 67 N CB 0.264 38.773 38.487 0.038 0.000 1.085 67 N HN 0.213 nan 8.380 nan 0.000 0.485 68 P HA -0.079 nan 4.420 nan 0.000 0.228 68 P C -0.008 177.320 177.300 0.047 0.000 1.151 68 P CA 0.893 64.017 63.100 0.040 0.000 0.770 68 P CB 0.452 32.144 31.700 -0.014 0.000 0.786 69 N N -0.151 118.607 118.700 0.096 0.000 2.336 69 N HA 0.002 4.742 4.740 0.000 0.000 0.189 69 N C -0.002 175.750 175.510 0.404 0.000 1.113 69 N CA 0.375 53.542 53.050 0.195 0.000 0.858 69 N CB -0.213 38.349 38.487 0.124 0.000 0.970 69 N HN 0.158 nan 8.380 nan 0.000 0.471 70 D N 0.458 121.048 120.400 0.316 0.000 2.401 70 D HA -0.053 4.588 4.640 0.000 0.000 0.254 70 D C 0.792 177.326 176.300 0.390 0.000 1.192 70 D CA 0.037 54.209 54.000 0.286 0.000 0.885 70 D CB 0.818 41.716 40.800 0.163 0.000 1.147 70 D HN 0.152 nan 8.370 nan 0.000 0.478 71 Y N 2.232 122.614 120.300 0.138 0.000 2.239 71 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 71 Y C 1.411 177.352 175.900 0.069 0.000 1.126 71 Y CA 1.118 59.160 58.100 -0.097 0.000 1.128 71 Y CB 0.527 38.776 38.460 -0.351 0.000 1.066 71 Y HN 0.225 nan 8.280 nan 0.000 0.516 72 D N -1.092 119.375 120.400 0.111 0.000 2.389 72 D HA 0.081 4.721 4.640 0.000 0.000 0.206 72 D C -1.048 175.448 176.300 0.328 0.000 1.055 72 D CA 0.491 54.543 54.000 0.086 0.000 0.856 72 D CB 0.436 41.297 40.800 0.103 0.000 0.957 72 D HN 0.121 nan 8.370 nan 0.000 0.509 73 F N 0.430 120.490 119.950 0.184 0.000 2.574 73 F HA 0.538 5.065 4.527 0.000 0.000 0.313 73 F C -1.162 174.758 175.800 0.200 0.000 1.130 73 F CA -0.845 57.267 58.000 0.186 0.000 0.936 73 F CB 1.812 40.884 39.000 0.121 0.000 1.219 73 F HN -0.334 nan 8.300 nan 0.000 0.445 74 S N 4.522 119.895 115.700 -0.546 0.000 2.570 74 S HA 0.799 5.269 4.470 0.000 0.000 0.270 74 S C -1.801 172.609 174.600 -0.317 0.000 1.149 74 S CA -0.760 57.205 58.200 -0.391 0.000 0.837 74 S CB 1.633 64.913 63.200 0.133 0.000 1.124 74 S HN 0.919 nan 8.310 nan 0.000 0.465 75 K N 2.160 122.426 120.400 -0.223 0.000 2.533 75 K HA 0.808 5.129 4.320 0.000 0.000 0.272 75 K C -1.580 174.829 176.600 -0.318 0.000 0.985 75 K CA -1.044 55.120 56.287 -0.206 0.000 0.876 75 K CB 1.544 33.837 32.500 -0.346 0.000 1.452 75 K HN 0.661 nan 8.250 nan 0.000 0.439 76 L N -0.523 120.503 121.223 -0.329 0.000 2.415 76 L HA 0.614 4.954 4.340 0.000 0.000 0.256 76 L C -1.856 174.890 176.870 -0.208 0.000 1.010 76 L CA -0.971 53.653 54.840 -0.360 0.000 0.826 76 L CB 1.931 43.665 42.059 -0.541 0.000 1.405 76 L HN 0.796 nan 8.230 nan 0.000 0.410 77 Y N 1.635 121.866 120.300 -0.114 0.000 2.409 77 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 77 Y C -0.551 175.475 175.900 0.210 0.000 1.033 77 Y CA -0.161 57.983 58.100 0.074 0.000 1.094 77 Y CB 1.801 40.246 38.460 -0.025 0.000 1.210 77 Y HN 0.651 nan 8.280 nan 0.000 0.456 78 W N 0.832 122.299 121.300 0.280 0.000 3.107 78 W HA 0.693 5.353 4.660 0.000 0.000 0.331 78 W C -0.777 175.900 176.519 0.263 0.000 1.204 78 W CA -2.230 55.316 57.345 0.334 0.000 1.184 78 W CB 1.431 31.097 29.460 0.342 0.000 1.421 78 W HN 0.802 nan 8.180 nan 0.000 0.544 79 G N 1.186 110.182 108.800 0.327 0.000 2.508 79 G HA2 0.410 4.370 3.960 0.000 0.000 0.301 79 G HA3 0.410 4.370 3.960 0.000 0.000 0.301 79 G C 0.465 175.335 174.900 -0.051 0.000 0.965 79 G CA 0.217 45.316 45.100 -0.002 0.000 1.339 79 G HN 0.805 nan 8.290 nan 0.000 0.455 80 A N 2.794 125.323 122.820 -0.485 0.000 2.030 80 A HA 0.388 4.708 4.320 0.000 0.000 0.215 80 A C 1.170 178.632 177.584 -0.203 0.000 1.164 80 A CA 0.855 52.540 52.037 -0.588 0.000 0.697 80 A CB 0.251 18.596 19.000 -1.093 0.000 0.827 80 A HN 0.525 nan 8.150 nan 0.000 0.457 81 K N -1.056 119.180 120.400 -0.273 0.000 2.557 81 K HA 0.500 4.820 4.320 0.000 0.000 0.257 81 K C -2.236 174.193 176.600 -0.286 0.000 0.933 81 K CA -0.568 55.633 56.287 -0.144 0.000 0.820 81 K CB 1.164 33.611 32.500 -0.089 0.000 1.330 81 K HN 0.151 nan 8.250 nan 0.000 0.432 82 Y N 1.884 122.191 120.300 0.011 0.000 2.335 82 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 82 Y C -0.058 175.850 175.900 0.014 0.000 0.977 82 Y CA -0.852 57.253 58.100 0.009 0.000 1.114 82 Y CB 1.752 40.175 38.460 -0.060 0.000 1.182 82 Y HN 0.409 nan 8.280 nan 0.000 0.463 83 N N 2.368 121.175 118.700 0.178 0.000 2.354 83 N HA 0.527 5.268 4.740 0.000 0.000 0.287 83 N C -1.531 174.050 175.510 0.118 0.000 1.016 83 N CA -0.504 52.612 53.050 0.110 0.000 0.871 83 N CB 2.666 41.195 38.487 0.070 0.000 1.299 83 N HN 0.282 nan 8.380 nan 0.000 0.482 84 V N 1.385 121.329 119.914 0.051 0.000 2.487 84 V HA 0.490 4.610 4.120 0.000 0.000 0.298 84 V C -0.353 175.821 176.094 0.133 0.000 1.028 84 V CA -0.449 61.894 62.300 0.071 0.000 0.860 84 V CB 1.675 33.389 31.823 -0.181 0.000 0.991 84 V HN 0.621 nan 8.190 nan 0.000 0.427 85 S N 5.689 121.489 115.700 0.167 0.000 2.526 85 S HA 0.733 5.204 4.470 0.000 0.000 0.293 85 S C -0.850 173.817 174.600 0.112 0.000 1.092 85 S CA -0.574 57.669 58.200 0.071 0.000 0.980 85 S CB 1.754 64.968 63.200 0.024 0.000 1.048 85 S HN 0.488 nan 8.310 nan 0.000 0.483 86 I N 2.091 122.690 120.570 0.048 0.000 2.466 86 I HA 0.548 4.719 4.170 0.000 0.000 0.289 86 I C -0.320 175.808 176.117 0.018 0.000 1.026 86 I CA -0.379 60.967 61.300 0.075 0.000 1.078 86 I CB 1.660 39.731 38.000 0.118 0.000 1.249 86 I HN 0.565 nan 8.210 nan 0.000 0.429 87 S N 3.646 119.371 115.700 0.042 0.000 2.614 87 S HA 0.351 4.821 4.470 0.000 0.000 0.288 87 S C -0.601 174.025 174.600 0.043 0.000 1.137 87 S CA -0.288 57.925 58.200 0.021 0.000 0.992 87 S CB 1.663 64.869 63.200 0.010 0.000 1.026 87 S HN 0.598 nan 8.310 nan 0.000 0.486 88 S N 3.561 119.276 115.700 0.025 0.000 2.405 88 S HA 0.205 4.675 4.470 0.000 0.000 0.291 88 S C 0.993 175.599 174.600 0.010 0.000 1.137 88 S CA -0.416 57.808 58.200 0.040 0.000 1.061 88 S CB 0.319 63.526 63.200 0.012 0.000 1.001 88 S HN 0.767 nan 8.310 nan 0.000 0.507 89 Q N 2.218 122.040 119.800 0.037 0.000 2.425 89 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 89 Q C 0.500 176.509 176.000 0.016 0.000 0.933 89 Q CA 0.134 55.950 55.803 0.021 0.000 0.939 89 Q CB 0.324 29.079 28.738 0.029 0.000 1.044 89 Q HN 0.792 nan 8.270 nan 0.000 0.513 90 S N -0.471 115.243 115.700 0.023 0.000 2.636 90 S HA 0.361 4.831 4.470 0.000 0.000 0.266 90 S C -0.894 173.713 174.600 0.012 0.000 1.147 90 S CA -0.896 57.313 58.200 0.015 0.000 0.815 90 S CB 1.356 64.573 63.200 0.029 0.000 1.119 90 S HN 0.140 nan 8.310 nan 0.000 0.470 91 N N 0.562 119.259 118.700 -0.005 0.000 2.454 91 N HA -0.133 4.607 4.740 0.000 0.000 0.280 91 N C -0.316 175.141 175.510 -0.089 0.000 1.515 91 N CA 0.876 53.904 53.050 -0.036 0.000 0.892 91 N CB -0.709 37.771 38.487 -0.011 0.000 0.892 91 N HN 0.865 nan 8.380 nan 0.000 0.475 92 D N 0.887 121.236 120.400 -0.084 0.000 2.392 92 D HA 0.121 4.761 4.640 0.000 0.000 0.228 92 D C 1.108 177.328 176.300 -0.134 0.000 1.003 92 D CA 1.257 55.205 54.000 -0.086 0.000 0.917 92 D CB 0.264 41.044 40.800 -0.033 0.000 0.890 92 D HN 0.496 nan 8.370 nan 0.000 0.532 93 S N -1.081 114.480 115.700 -0.232 0.000 2.528 93 S HA 0.091 4.561 4.470 0.000 0.000 0.219 93 S C 0.535 174.862 174.600 -0.455 0.000 0.985 93 S CA -0.193 57.785 58.200 -0.369 0.000 0.914 93 S CB 0.854 63.702 63.200 -0.587 0.000 0.776 93 S HN 0.007 nan 8.310 nan 0.000 0.526 94 V N 2.867 122.572 119.914 -0.348 0.000 2.427 94 V HA 0.419 4.539 4.120 0.000 0.000 0.286 94 V C -0.292 175.728 176.094 -0.124 0.000 1.034 94 V CA -0.709 61.458 62.300 -0.222 0.000 0.893 94 V CB 1.404 33.201 31.823 -0.043 0.000 0.982 94 V HN 0.296 nan 8.190 nan 0.000 0.452 95 N N 1.926 120.595 118.700 -0.052 0.000 2.284 95 N HA 0.551 5.291 4.740 0.000 0.000 0.289 95 N C -1.399 174.149 175.510 0.064 0.000 1.179 95 N CA -0.809 52.212 53.050 -0.047 0.000 0.774 95 N CB 2.695 41.185 38.487 0.006 0.000 1.548 95 N HN 0.382 nan 8.380 nan 0.000 0.473 96 V N 2.604 122.557 119.914 0.065 0.000 2.372 96 V HA 0.043 4.163 4.120 0.000 0.000 0.261 96 V C 1.247 177.453 176.094 0.187 0.000 1.055 96 V CA -0.099 62.288 62.300 0.146 0.000 0.930 96 V CB 0.687 32.583 31.823 0.122 0.000 1.031 96 V HN 0.660 nan 8.190 nan 0.000 0.479 97 V N 0.580 120.604 119.914 0.184 0.000 3.263 97 V HA 0.388 4.508 4.120 0.000 0.000 0.248 97 V C 0.443 176.592 176.094 0.092 0.000 1.145 97 V CA 0.708 63.095 62.300 0.145 0.000 1.107 97 V CB 0.181 32.078 31.823 0.122 0.000 0.797 97 V HN 0.733 nan 8.190 nan 0.000 0.467 98 D N -0.934 119.534 120.400 0.114 0.000 2.615 98 D HA 0.578 5.218 4.640 0.000 0.000 0.267 98 D C -1.733 174.633 176.300 0.110 0.000 1.236 98 D CA 0.072 54.032 54.000 -0.067 0.000 0.839 98 D CB 2.719 43.509 40.800 -0.015 0.000 1.380 98 D HN 0.372 nan 8.370 nan 0.000 0.433 99 Y N -2.349 118.074 120.300 0.205 0.000 2.774 99 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 99 Y C -1.932 174.177 175.900 0.348 0.000 1.222 99 Y CA -1.344 56.947 58.100 0.318 0.000 1.088 99 Y CB 0.948 39.646 38.460 0.395 0.000 1.354 99 Y HN 0.471 nan 8.280 nan 0.000 0.455 100 A N 1.935 125.138 122.820 0.638 0.000 2.437 100 A HA 0.809 5.129 4.320 0.000 0.000 0.293 100 A C -3.261 174.602 177.584 0.465 0.000 1.038 100 A CA -1.970 50.345 52.037 0.463 0.000 0.708 100 A CB 1.757 20.898 19.000 0.234 0.000 1.251 100 A HN 0.465 nan 8.150 nan 0.000 0.409 101 P HA 0.176 nan 4.420 nan 0.000 0.272 101 P C -0.143 177.596 177.300 0.731 0.000 1.223 101 P CA -0.092 63.320 63.100 0.520 0.000 0.784 101 P CB 0.950 32.912 31.700 0.436 0.000 0.923 102 K N 0.612 121.283 120.400 0.452 0.000 2.355 102 K HA 0.219 4.539 4.320 0.000 0.000 0.198 102 K C 0.448 177.235 176.600 0.312 0.000 1.039 102 K CA -0.083 56.440 56.287 0.393 0.000 1.075 102 K CB 0.659 33.223 32.500 0.107 0.000 0.870 102 K HN 0.316 nan 8.250 nan 0.000 0.540 103 N N 1.078 119.941 118.700 0.271 0.000 2.416 103 N HA 0.019 4.759 4.740 0.000 0.000 0.276 103 N C -1.531 174.097 175.510 0.197 0.000 1.261 103 N CA -0.572 52.593 53.050 0.192 0.000 0.790 103 N CB 2.204 40.768 38.487 0.128 0.000 1.554 103 N HN 0.116 nan 8.380 nan 0.000 0.481 104 Q N 1.662 121.550 119.800 0.146 0.000 2.333 104 Q HA -0.035 4.305 4.340 0.000 0.000 0.299 104 Q C -1.195 174.875 176.000 0.117 0.000 1.067 104 Q CA 0.588 56.467 55.803 0.127 0.000 0.943 104 Q CB 0.388 29.170 28.738 0.074 0.000 1.233 104 Q HN 0.451 nan 8.270 nan 0.000 0.401 105 N N 2.048 120.823 118.700 0.125 0.000 2.542 105 N HA 0.045 4.785 4.740 0.000 0.000 0.288 105 N C -1.289 174.282 175.510 0.102 0.000 1.115 105 N CA -0.237 52.877 53.050 0.106 0.000 0.924 105 N CB 1.427 39.989 38.487 0.125 0.000 1.526 105 N HN 0.816 nan 8.380 nan 0.000 0.515 106 E N 1.147 121.392 120.200 0.074 0.000 2.558 106 E HA 0.188 4.538 4.350 0.000 0.000 0.205 106 E C -0.590 176.106 176.600 0.160 0.000 1.006 106 E CA -0.390 56.078 56.400 0.114 0.000 0.961 106 E CB 0.415 30.157 29.700 0.071 0.000 1.044 106 E HN 0.323 nan 8.360 nan 0.000 0.465 107 E N 0.506 120.765 120.200 0.098 0.000 2.383 107 E HA 0.021 4.371 4.350 0.000 0.000 0.264 107 E C 0.478 177.212 176.600 0.224 0.000 1.050 107 E CA -0.317 56.115 56.400 0.052 0.000 0.896 107 E CB 0.343 30.039 29.700 -0.007 0.000 0.982 107 E HN 0.140 nan 8.360 nan 0.000 0.424 108 F N 0.344 120.322 119.950 0.046 0.000 2.216 108 F HA -0.145 4.382 4.527 0.000 0.000 0.300 108 F C 1.381 177.189 175.800 0.015 0.000 1.085 108 F CA 0.991 59.022 58.000 0.053 0.000 1.326 108 F CB -0.277 38.750 39.000 0.045 0.000 1.027 108 F HN 0.340 nan 8.300 nan 0.000 0.497 109 Q N -0.023 119.867 119.800 0.149 0.000 2.303 109 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 109 Q C -1.336 174.588 176.000 -0.128 0.000 1.011 109 Q CA -0.259 55.542 55.803 -0.002 0.000 0.740 109 Q CB 1.796 30.539 28.738 0.008 0.000 1.250 109 Q HN -0.091 nan 8.270 nan 0.000 0.458 110 V N 5.060 124.765 119.914 -0.347 0.000 2.432 110 V HA 0.379 4.499 4.120 0.000 0.000 0.271 110 V C -0.324 175.521 176.094 -0.415 0.000 1.046 110 V CA -0.181 61.843 62.300 -0.459 0.000 0.945 110 V CB 1.142 32.438 31.823 -0.878 0.000 0.992 110 V HN 0.751 nan 8.190 nan 0.000 0.471 111 Q N 4.734 124.398 119.800 -0.227 0.000 2.274 111 Q HA 0.531 4.872 4.340 0.000 0.000 0.268 111 Q C -1.059 174.879 176.000 -0.103 0.000 1.015 111 Q CA -0.402 55.304 55.803 -0.162 0.000 0.775 111 Q CB 2.623 31.293 28.738 -0.113 0.000 1.256 111 Q HN 0.819 nan 8.270 nan 0.000 0.442 112 N N 0.211 118.860 118.700 -0.085 0.000 2.455 112 N HA 0.577 5.317 4.740 0.000 0.000 0.278 112 N C -1.460 174.030 175.510 -0.034 0.000 1.291 112 N CA -0.584 52.444 53.050 -0.036 0.000 0.780 112 N CB 2.449 40.938 38.487 0.002 0.000 1.520 112 N HN 0.270 nan 8.380 nan 0.000 0.486 113 T N 1.240 115.784 114.554 -0.016 0.000 2.881 113 T HA 0.400 4.751 4.350 0.000 0.000 0.290 113 T C -1.087 173.616 174.700 0.005 0.000 1.000 113 T CA -0.441 61.645 62.100 -0.024 0.000 0.978 113 T CB 1.285 70.132 68.868 -0.036 0.000 0.997 113 T HN 0.257 nan 8.240 nan 0.000 0.443 114 L N 2.920 124.150 121.223 0.013 0.000 2.305 114 L HA 0.815 5.156 4.340 0.000 0.000 0.284 114 L C 0.063 176.967 176.870 0.055 0.000 1.013 114 L CA -0.223 54.655 54.840 0.063 0.000 0.819 114 L CB 0.791 42.923 42.059 0.123 0.000 1.227 114 L HN 0.794 nan 8.230 nan 0.000 0.417 115 G N 2.973 111.815 108.800 0.070 0.000 2.452 115 G HA2 0.381 4.342 3.960 0.000 0.000 0.324 115 G HA3 0.381 4.342 3.960 0.000 0.000 0.324 115 G C -2.236 172.759 174.900 0.159 0.000 1.214 115 G CA -0.382 44.764 45.100 0.077 0.000 0.947 115 G HN 0.529 nan 8.290 nan 0.000 0.478 116 Y N 1.458 121.809 120.300 0.086 0.000 2.335 116 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 116 Y C 0.075 175.960 175.900 -0.025 0.000 0.977 116 Y CA -0.512 57.633 58.100 0.073 0.000 1.114 116 Y CB 1.970 40.514 38.460 0.140 0.000 1.182 116 Y HN 0.472 nan 8.280 nan 0.000 0.463 117 T N 7.059 121.346 114.554 -0.445 0.000 2.867 117 T HA 0.344 4.695 4.350 0.000 0.000 0.282 117 T C -0.767 173.724 174.700 -0.349 0.000 1.000 117 T CA -0.443 61.494 62.100 -0.272 0.000 1.042 117 T CB 0.245 69.038 68.868 -0.125 0.000 0.973 117 T HN 0.414 nan 8.240 nan 0.000 0.465 118 F N 2.294 122.240 119.950 -0.006 0.000 2.593 118 F HA 0.332 4.859 4.527 0.000 0.000 0.393 118 F C 1.684 177.469 175.800 -0.025 0.000 1.037 118 F CA 1.096 59.141 58.000 0.076 0.000 1.195 118 F CB -0.240 38.811 39.000 0.084 0.000 1.034 118 F HN 0.890 nan 8.300 nan 0.000 0.552 119 G N 0.954 109.840 108.800 0.144 0.000 2.336 119 G HA2 0.129 4.090 3.960 0.000 0.000 0.194 119 G HA3 0.129 4.090 3.960 0.000 0.000 0.194 119 G C 0.896 175.781 174.900 -0.025 0.000 0.999 119 G CA -0.165 44.974 45.100 0.065 0.000 0.669 119 G HN 1.685 nan 8.290 nan 0.000 0.482 120 G N -0.381 108.264 108.800 -0.259 0.000 2.201 120 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 120 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 120 G C -0.066 174.623 174.900 -0.351 0.000 0.994 120 G CA 0.821 45.761 45.100 -0.267 0.000 0.644 120 G HN 1.261 nan 8.290 nan 0.000 0.508 121 D N 1.413 121.591 120.400 -0.369 0.000 2.417 121 D HA 0.407 5.047 4.640 0.000 0.000 0.250 121 D C 0.635 176.810 176.300 -0.207 0.000 1.166 121 D CA -0.036 53.838 54.000 -0.211 0.000 0.881 121 D CB 0.210 40.929 40.800 -0.135 0.000 1.164 121 D HN 0.152 nan 8.370 nan 0.000 0.467 122 I N 3.049 123.583 120.570 -0.061 0.000 2.339 122 I HA 0.220 4.391 4.170 0.000 0.000 0.290 122 I C -0.068 176.058 176.117 0.015 0.000 0.994 122 I CA -0.517 60.798 61.300 0.026 0.000 1.191 122 I CB 1.106 39.160 38.000 0.089 0.000 1.343 122 I HN 0.246 nan 8.210 nan 0.000 0.458 123 S N 7.062 122.778 115.700 0.026 0.000 2.502 123 S HA 0.681 5.151 4.470 0.000 0.000 0.304 123 S C -0.318 174.301 174.600 0.030 0.000 1.097 123 S CA -0.462 57.748 58.200 0.017 0.000 1.045 123 S CB 1.987 65.191 63.200 0.006 0.000 1.019 123 S HN 0.359 nan 8.310 nan 0.000 0.481 124 I N 3.035 123.619 120.570 0.024 0.000 2.406 124 I HA 0.465 4.635 4.170 0.000 0.000 0.290 124 I C 0.040 176.170 176.117 0.023 0.000 0.999 124 I CA -0.169 61.150 61.300 0.033 0.000 1.124 124 I CB 1.887 39.913 38.000 0.043 0.000 1.289 124 I HN 0.663 nan 8.210 nan 0.000 0.441 125 S N 3.607 119.317 115.700 0.017 0.000 2.599 125 S HA 0.536 5.006 4.470 0.000 0.000 0.294 125 S C -0.740 173.863 174.600 0.004 0.000 1.094 125 S CA -0.980 57.225 58.200 0.008 0.000 0.931 125 S CB 1.811 65.011 63.200 0.000 0.000 1.093 125 S HN 0.553 nan 8.310 nan 0.000 0.488 126 N N 0.324 119.024 118.700 0.000 0.000 2.508 126 N HA 0.542 5.282 4.740 0.000 0.000 0.264 126 N C 0.581 176.078 175.510 -0.021 0.000 1.216 126 N CA 1.782 54.826 53.050 -0.009 0.000 0.943 126 N CB 0.268 38.751 38.487 -0.007 0.000 1.113 126 N HN 1.407 nan 8.380 nan 0.000 0.447 127 G N 0.512 109.291 108.800 -0.034 0.000 2.728 127 G HA2 -0.168 3.792 3.960 0.000 0.000 0.294 127 G HA3 -0.168 3.792 3.960 0.000 0.000 0.294 127 G C -0.768 174.105 174.900 -0.046 0.000 1.342 127 G CA -0.222 44.853 45.100 -0.041 0.000 0.866 127 G HN 0.602 nan 8.290 nan 0.000 0.534 137 A N 2.100 124.659 122.820 -0.435 0.000 2.021 137 A HA 0.620 4.940 4.320 0.000 0.000 0.216 137 A C 0.335 177.890 177.584 -0.048 0.000 1.163 137 A CA 0.361 52.072 52.037 -0.543 0.000 0.676 137 A CB -0.174 18.271 19.000 -0.924 0.000 0.818 137 A HN 1.187 nan 8.150 nan 0.000 0.453 138 F N -1.447 118.447 119.950 -0.093 0.000 2.608 138 F HA 0.615 5.143 4.527 0.000 0.000 0.309 138 F C -0.775 175.023 175.800 -0.004 0.000 1.103 138 F CA -0.596 57.371 58.000 -0.055 0.000 0.954 138 F CB 1.616 40.560 39.000 -0.094 0.000 1.267 138 F HN -0.151 nan 8.300 nan 0.000 0.444 139 S N 3.518 118.602 115.700 -1.026 0.000 2.536 139 S HA 0.725 5.196 4.470 0.000 0.000 0.271 139 S C -1.826 172.225 174.600 -0.915 0.000 1.134 139 S CA -0.413 57.373 58.200 -0.690 0.000 0.897 139 S CB 1.650 64.651 63.200 -0.331 0.000 1.094 139 S HN 0.717 nan 8.310 nan 0.000 0.473 140 E N 0.916 120.832 120.200 -0.473 0.000 2.413 140 E HA 0.566 4.916 4.350 0.000 0.000 0.277 140 E C -1.193 175.334 176.600 -0.123 0.000 0.958 140 E CA -0.394 55.844 56.400 -0.269 0.000 0.779 140 E CB 2.191 31.833 29.700 -0.095 0.000 1.278 140 E HN 0.780 nan 8.360 nan 0.000 0.456 141 T N -1.505 112.992 114.554 -0.095 0.000 2.916 141 T HA 0.808 5.159 4.350 0.000 0.000 0.292 141 T C -0.114 174.542 174.700 -0.073 0.000 1.055 141 T CA -0.842 61.213 62.100 -0.075 0.000 1.009 141 T CB 0.967 69.784 68.868 -0.084 0.000 1.118 141 T HN 0.377 nan 8.240 nan 0.000 0.497 142 I N -0.569 119.952 120.570 -0.082 0.000 2.509 142 I HA 0.717 4.888 4.170 0.000 0.000 0.293 142 I C -0.746 175.283 176.117 -0.147 0.000 1.020 142 I CA -0.875 60.356 61.300 -0.114 0.000 1.088 142 I CB 2.127 40.053 38.000 -0.124 0.000 1.267 142 I HN 0.895 nan 8.210 nan 0.000 0.430 143 N N 4.860 123.474 118.700 -0.144 0.000 2.542 143 N HA 0.393 5.133 4.740 0.000 0.000 0.288 143 N C -2.119 173.330 175.510 -0.103 0.000 1.115 143 N CA -0.392 52.557 53.050 -0.168 0.000 0.924 143 N CB 1.881 40.298 38.487 -0.116 0.000 1.526 143 N HN 0.813 nan 8.380 nan 0.000 0.515 144 Y N 0.545 120.753 120.300 -0.154 0.000 2.552 144 Y HA 0.504 5.055 4.550 0.000 0.000 0.337 144 Y C -1.359 174.531 175.900 -0.017 0.000 1.094 144 Y CA -1.073 56.946 58.100 -0.134 0.000 1.028 144 Y CB 1.002 39.328 38.460 -0.224 0.000 1.321 144 Y HN 0.231 nan 8.280 nan 0.000 0.456 145 K N 1.955 122.482 120.400 0.211 0.000 2.156 145 K HA 0.392 4.713 4.320 0.000 0.000 0.271 145 K C -0.756 176.008 176.600 0.275 0.000 0.995 145 K CA -0.546 55.837 56.287 0.160 0.000 0.890 145 K CB 0.835 33.376 32.500 0.067 0.000 1.073 145 K HN 0.928 nan 8.250 nan 0.000 0.454 146 Q N 2.091 122.021 119.800 0.217 0.000 2.275 146 Q HA 0.150 4.490 4.340 0.000 0.000 0.314 146 Q C -0.976 175.117 176.000 0.156 0.000 0.851 146 Q CA -0.492 55.416 55.803 0.175 0.000 1.083 146 Q CB 0.423 29.347 28.738 0.309 0.000 1.341 146 Q HN 0.517 nan 8.270 nan 0.000 0.402 147 E N 0.952 121.146 120.200 -0.010 0.000 2.558 147 E HA -0.025 4.326 4.350 0.000 0.000 0.255 147 E C -0.250 176.353 176.600 0.005 0.000 0.968 147 E CA 1.234 57.461 56.400 -0.289 0.000 0.939 147 E CB 0.230 29.558 29.700 -0.619 0.000 0.921 147 E HN 0.556 nan 8.360 nan 0.000 0.477 148 S N 1.084 116.852 115.700 0.114 0.000 2.596 148 S HA -0.217 4.253 4.470 0.000 0.000 0.260 148 S C -0.523 174.350 174.600 0.457 0.000 1.282 148 S CA 1.212 59.594 58.200 0.303 0.000 1.357 148 S CB -1.339 62.017 63.200 0.260 0.000 1.674 148 S HN 0.592 nan 8.310 nan 0.000 0.641 149 Y N 0.609 121.048 120.300 0.231 0.000 2.631 149 Y HA 0.806 5.356 4.550 0.000 0.000 0.328 149 Y C 0.525 176.556 175.900 0.220 0.000 1.118 149 Y CA -1.420 56.821 58.100 0.235 0.000 1.206 149 Y CB 0.756 39.312 38.460 0.160 0.000 1.337 149 Y HN 0.170 nan 8.280 nan 0.000 0.515 150 R N -0.274 120.381 120.500 0.258 0.000 2.621 150 R HA 0.544 4.884 4.340 0.000 0.000 0.284 150 R C -1.564 174.827 176.300 0.153 0.000 0.998 150 R CA -0.464 55.695 56.100 0.099 0.000 0.895 150 R CB 1.546 31.703 30.300 -0.240 0.000 1.195 150 R HN 0.717 nan 8.270 nan 0.000 0.450 151 T N 2.967 117.640 114.554 0.198 0.000 2.799 151 T HA 0.378 4.728 4.350 0.000 0.000 0.286 151 T C -0.439 174.392 174.700 0.218 0.000 0.973 151 T CA -0.301 61.964 62.100 0.276 0.000 1.035 151 T CB 1.318 70.448 68.868 0.438 0.000 0.932 151 T HN 0.700 nan 8.240 nan 0.000 0.469 152 T N 1.096 115.769 114.554 0.198 0.000 2.906 152 T HA 0.647 4.997 4.350 0.000 0.000 0.295 152 T C -0.743 174.026 174.700 0.115 0.000 1.075 152 T CA -1.105 61.075 62.100 0.133 0.000 1.005 152 T CB 1.016 69.922 68.868 0.064 0.000 1.136 152 T HN 0.190 nan 8.240 nan 0.000 0.498 153 L N 3.286 124.533 121.223 0.039 0.000 2.305 153 L HA 0.397 4.738 4.340 0.000 0.000 0.281 153 L C 1.255 178.039 176.870 -0.144 0.000 1.085 153 L CA -0.101 54.658 54.840 -0.135 0.000 0.813 153 L CB 1.173 43.156 42.059 -0.127 0.000 1.157 153 L HN 1.162 nan 8.230 nan 0.000 0.436 154 S N 4.037 119.598 115.700 -0.232 0.000 2.563 154 S HA 0.074 4.544 4.470 0.000 0.000 0.284 154 S C 1.254 175.776 174.600 -0.130 0.000 1.331 154 S CA -0.176 57.928 58.200 -0.159 0.000 1.047 154 S CB 0.786 63.874 63.200 -0.188 0.000 0.859 154 S HN 0.630 nan 8.310 nan 0.000 0.514 155 R N 1.812 122.266 120.500 -0.077 0.000 2.096 155 R HA -0.106 4.234 4.340 0.000 0.000 0.235 155 R C 1.322 177.588 176.300 -0.057 0.000 1.127 155 R CA 1.650 57.718 56.100 -0.053 0.000 0.968 155 R CB -0.640 29.642 30.300 -0.030 0.000 0.861 155 R HN 0.951 nan 8.270 nan 0.000 0.440 156 N N -0.017 118.643 118.700 -0.067 0.000 2.485 156 N HA -0.052 4.688 4.740 0.000 0.000 0.199 156 N C -0.512 174.954 175.510 -0.074 0.000 1.236 156 N CA 0.312 53.329 53.050 -0.055 0.000 0.852 156 N CB -0.030 38.431 38.487 -0.044 0.000 1.018 156 N HN -0.174 nan 8.380 nan 0.000 0.457 157 T N 1.634 116.118 114.554 -0.117 0.000 2.853 157 T HA 0.184 4.534 4.350 0.000 0.000 0.298 157 T C 0.165 174.843 174.700 -0.037 0.000 0.978 157 T CA -0.179 61.830 62.100 -0.152 0.000 1.152 157 T CB 0.122 68.834 68.868 -0.259 0.000 0.914 157 T HN 0.695 nan 8.240 nan 0.000 0.539 158 N N 1.252 119.961 118.700 0.015 0.000 3.506 158 N HA 0.174 4.914 4.740 0.000 0.000 0.331 158 N C 0.434 176.076 175.510 0.220 0.000 1.631 158 N CA -0.975 52.151 53.050 0.125 0.000 0.786 158 N CB 0.013 38.595 38.487 0.158 0.000 2.023 158 N HN 0.382 nan 8.380 nan 0.000 0.621 159 Y N -1.310 119.007 120.300 0.028 0.000 2.680 159 Y HA 0.380 4.931 4.550 0.000 0.000 0.303 159 Y C 0.216 176.144 175.900 0.047 0.000 1.166 159 Y CA 0.559 58.686 58.100 0.045 0.000 1.344 159 Y CB -0.329 38.151 38.460 0.033 0.000 1.002 159 Y HN 0.537 nan 8.280 nan 0.000 0.537 160 K N 0.034 120.361 120.400 -0.121 0.000 2.553 160 K HA 0.238 4.558 4.320 0.000 0.000 0.205 160 K C -0.946 175.612 176.600 -0.070 0.000 1.168 160 K CA -0.077 56.083 56.287 -0.211 0.000 1.043 160 K CB 0.363 32.627 32.500 -0.393 0.000 0.967 160 K HN 0.221 nan 8.250 nan 0.000 0.585 161 N N 0.321 119.000 118.700 -0.036 0.000 2.324 161 N HA 0.358 5.098 4.740 0.000 0.000 0.285 161 N C -2.039 173.362 175.510 -0.182 0.000 1.076 161 N CA -0.586 52.418 53.050 -0.078 0.000 0.864 161 N CB 3.154 41.602 38.487 -0.065 0.000 1.632 161 N HN -0.171 nan 8.380 nan 0.000 0.478 162 V N 0.519 120.254 119.914 -0.298 0.000 2.888 162 V HA 0.975 5.095 4.120 0.000 0.000 0.309 162 V C -0.812 174.834 176.094 -0.746 0.000 1.114 162 V CA -0.185 61.716 62.300 -0.666 0.000 0.940 162 V CB 1.649 32.915 31.823 -0.927 0.000 1.021 162 V HN 0.759 nan 8.190 nan 0.000 0.426 163 G N 4.871 113.088 108.800 -0.972 0.000 2.690 163 G HA2 0.688 4.649 3.960 0.000 0.000 0.293 163 G HA3 0.688 4.649 3.960 0.000 0.000 0.293 163 G C -1.931 172.440 174.900 -0.882 0.000 1.399 163 G CA -0.573 44.087 45.100 -0.733 0.000 0.890 163 G HN 0.691 nan 8.290 nan 0.000 0.485 164 W N -0.098 121.000 121.300 -0.338 0.000 2.936 164 W HA 0.636 5.297 4.660 0.000 0.000 0.338 164 W C -0.118 176.280 176.519 -0.202 0.000 1.121 164 W CA -1.156 56.008 57.345 -0.302 0.000 1.209 164 W CB 2.795 31.906 29.460 -0.582 0.000 1.420 164 W HN 0.890 nan 8.180 nan 0.000 0.516 165 G N 0.811 109.698 108.800 0.145 0.000 2.590 165 G HA2 0.569 4.529 3.960 0.000 0.000 0.310 165 G HA3 0.569 4.529 3.960 0.000 0.000 0.310 165 G C -1.800 173.188 174.900 0.146 0.000 1.347 165 G CA -0.485 44.678 45.100 0.106 0.000 0.963 165 G HN 0.177 nan 8.290 nan 0.000 0.494 166 V N 2.360 122.345 119.914 0.119 0.000 2.304 166 V HA 0.411 4.531 4.120 0.000 0.000 0.278 166 V C -0.042 176.206 176.094 0.258 0.000 1.018 166 V CA -0.618 61.750 62.300 0.113 0.000 0.814 166 V CB 0.931 32.579 31.823 -0.292 0.000 1.021 166 V HN 0.836 nan 8.190 nan 0.000 0.440 167 E N 3.311 123.639 120.200 0.213 0.000 2.227 167 E HA 0.744 5.095 4.350 0.000 0.000 0.268 167 E C 0.071 176.524 176.600 -0.245 0.000 0.907 167 E CA -0.872 55.569 56.400 0.069 0.000 0.786 167 E CB 2.062 31.775 29.700 0.022 0.000 1.191 167 E HN 0.753 nan 8.360 nan 0.000 0.411 168 A N 2.892 125.293 122.820 -0.699 0.000 2.580 168 A HA -0.034 4.286 4.320 0.000 0.000 0.244 168 A C -0.129 177.347 177.584 -0.180 0.000 1.045 168 A CA 0.747 52.261 52.037 -0.871 0.000 0.761 168 A CB 0.016 18.905 19.000 -0.185 0.000 0.962 168 A HN 0.864 nan 8.150 nan 0.000 0.512 169 H N 1.603 120.561 119.070 -0.186 0.000 2.269 169 H HA 0.360 4.916 4.556 0.000 0.000 0.216 169 H C -0.222 175.122 175.328 0.027 0.000 0.985 169 H CA 1.035 57.074 56.048 -0.016 0.000 1.274 169 H CB 0.427 30.220 29.762 0.053 0.000 1.283 169 H HN 0.530 nan 8.280 nan 0.000 0.491 170 K N 1.341 121.662 120.400 -0.131 0.000 2.579 170 K HA 0.373 4.693 4.320 0.000 0.000 0.225 170 K C -1.254 175.333 176.600 -0.022 0.000 0.992 170 K CA -0.152 56.027 56.287 -0.180 0.000 1.018 170 K CB 1.493 33.859 32.500 -0.223 0.000 1.249 170 K HN 0.211 nan 8.250 nan 0.000 0.489 171 I N 4.081 124.630 120.570 -0.033 0.000 2.330 171 I HA 0.285 4.455 4.170 0.000 0.000 0.289 171 I C -0.191 175.906 176.117 -0.034 0.000 1.001 171 I CA -0.746 60.554 61.300 0.001 0.000 1.193 171 I CB 1.094 39.086 38.000 -0.012 0.000 1.345 171 I HN 0.308 nan 8.210 nan 0.000 0.461 172 M N 5.198 124.783 119.600 -0.024 0.000 2.277 172 M HA 0.218 4.698 4.480 0.000 0.000 0.350 172 M C 0.902 177.212 176.300 0.016 0.000 1.180 172 M CA -0.051 55.219 55.300 -0.050 0.000 1.103 172 M CB 0.950 33.527 32.600 -0.038 0.000 1.577 172 M HN 0.557 nan 8.290 nan 0.000 0.459 173 N N 2.433 121.161 118.700 0.047 0.000 2.178 173 N HA -0.069 4.671 4.740 0.000 0.000 0.189 173 N C 0.912 176.435 175.510 0.022 0.000 1.048 173 N CA 2.088 55.180 53.050 0.069 0.000 0.855 173 N CB 0.266 38.832 38.487 0.132 0.000 1.028 173 N HN 0.775 nan 8.380 nan 0.000 0.441 174 N N -1.239 117.469 118.700 0.012 0.000 3.379 174 N HA 0.222 4.962 4.740 0.000 0.000 0.197 174 N C 1.434 176.939 175.510 -0.009 0.000 1.350 174 N CA 0.537 53.587 53.050 -0.000 0.000 1.140 174 N CB -0.891 37.595 38.487 -0.002 0.000 1.164 174 N HN 0.293 nan 8.380 nan 0.000 0.627 175 G N -2.388 106.402 108.800 -0.016 0.000 3.062 175 G HA2 0.387 4.348 3.960 0.000 0.000 0.228 175 G HA3 0.387 4.348 3.960 0.000 0.000 0.228 175 G C 0.566 175.432 174.900 -0.056 0.000 1.094 175 G CA 0.838 45.921 45.100 -0.028 0.000 0.782 175 G HN 0.958 nan 8.290 nan 0.000 0.541 176 W N 0.482 121.752 121.300 -0.049 0.000 2.218 176 W HA 0.620 5.280 4.660 0.000 0.000 0.326 176 W C 0.819 177.144 176.519 -0.324 0.000 1.276 176 W CA -0.507 56.786 57.345 -0.087 0.000 1.210 176 W CB -0.029 29.473 29.460 0.070 0.000 1.143 176 W HN 1.053 nan 8.180 nan 0.000 0.563 177 G N 2.154 110.573 108.800 -0.635 0.000 2.342 177 G HA2 0.257 4.217 3.960 0.000 0.000 0.220 177 G HA3 0.257 4.217 3.960 0.000 0.000 0.220 177 G C -2.031 172.573 174.900 -0.494 0.000 1.243 177 G CA -0.260 44.217 45.100 -1.039 0.000 1.083 177 G HN 1.243 nan 8.290 nan 0.000 0.500 178 P HA 0.595 nan 4.420 nan 0.000 0.274 178 P C -1.386 175.634 177.300 -0.466 0.000 1.237 178 P CA 0.060 62.923 63.100 -0.394 0.000 0.793 178 P CB 0.582 32.153 31.700 -0.214 0.000 0.977 179 Y N -0.850 119.387 120.300 -0.106 0.000 2.562 179 Y HA 0.671 5.221 4.550 0.000 0.000 0.343 179 Y C 1.062 176.895 175.900 -0.112 0.000 1.025 179 Y CA -0.350 57.682 58.100 -0.113 0.000 1.082 179 Y CB 1.927 40.282 38.460 -0.176 0.000 1.264 179 Y HN 0.610 nan 8.280 nan 0.000 0.478 180 G N 0.178 109.056 108.800 0.129 0.000 3.105 180 G HA2 0.408 4.368 3.960 0.000 0.000 0.277 180 G HA3 0.408 4.368 3.960 0.000 0.000 0.277 180 G C -0.059 174.930 174.900 0.149 0.000 1.375 180 G CA -1.018 44.143 45.100 0.100 0.000 0.962 180 G HN 0.572 nan 8.290 nan 0.000 0.541 181 R N -0.290 120.332 120.500 0.203 0.000 2.189 181 R HA -0.005 4.336 4.340 0.000 0.000 0.223 181 R C 1.386 177.803 176.300 0.194 0.000 1.092 181 R CA 1.615 57.871 56.100 0.261 0.000 0.989 181 R CB 0.127 30.535 30.300 0.180 0.000 0.876 181 R HN 0.630 nan 8.270 nan 0.000 0.457 182 D N -0.081 120.410 120.400 0.151 0.000 2.389 182 D HA -0.046 4.594 4.640 0.000 0.000 0.206 182 D C 0.288 176.687 176.300 0.164 0.000 1.055 182 D CA -0.028 54.051 54.000 0.132 0.000 0.856 182 D CB -0.128 40.730 40.800 0.096 0.000 0.957 182 D HN -0.006 nan 8.370 nan 0.000 0.509 183 S N -0.122 115.684 115.700 0.176 0.000 2.558 183 S HA 0.306 4.776 4.470 0.000 0.000 0.288 183 S C -0.362 174.405 174.600 0.278 0.000 1.318 183 S CA -0.560 57.765 58.200 0.209 0.000 1.056 183 S CB 0.268 63.616 63.200 0.247 0.000 0.853 183 S HN 0.246 nan 8.310 nan 0.000 0.505 184 F N 1.461 121.454 119.950 0.072 0.000 2.651 184 F HA 0.310 4.837 4.527 0.000 0.000 0.329 184 F C -0.593 175.254 175.800 0.078 0.000 1.186 184 F CA -0.669 57.367 58.000 0.059 0.000 1.046 184 F CB 1.595 40.609 39.000 0.023 0.000 1.296 184 F HN 0.921 nan 8.300 nan 0.000 0.497 185 H N 6.909 125.877 119.070 -0.171 0.000 2.527 185 H HA 0.380 4.936 4.556 0.000 0.000 0.321 185 H C -1.998 173.251 175.328 -0.133 0.000 1.087 185 H CA -1.647 54.357 56.048 -0.073 0.000 1.337 185 H CB 1.816 31.556 29.762 -0.036 0.000 1.440 185 H HN 0.326 nan 8.280 nan 0.000 0.490 186 P HA -0.173 nan 4.420 nan 0.000 0.217 186 P C 0.585 177.861 177.300 -0.039 0.000 1.148 186 P CA 1.683 64.785 63.100 0.004 0.000 0.834 186 P CB 0.409 32.041 31.700 -0.113 0.000 0.783 187 T N -2.831 111.675 114.554 -0.081 0.000 3.044 187 T HA 0.038 4.388 4.350 0.000 0.000 0.237 187 T C 0.991 175.232 174.700 -0.766 0.000 1.001 187 T CA 0.737 62.507 62.100 -0.549 0.000 1.160 187 T CB -0.600 67.647 68.868 -1.036 0.000 0.889 187 T HN 0.027 nan 8.240 nan 0.000 0.442 188 Y N 1.907 122.047 120.300 -0.267 0.000 2.471 188 Y HA 0.439 4.989 4.550 0.000 0.000 0.286 188 Y C 1.786 177.473 175.900 -0.355 0.000 1.188 188 Y CA -0.439 57.472 58.100 -0.316 0.000 1.286 188 Y CB -0.913 37.312 38.460 -0.392 0.000 1.072 188 Y HN 0.393 nan 8.280 nan 0.000 0.517 189 G N 1.065 109.503 108.800 -0.603 0.000 2.574 189 G HA2 -0.374 3.586 3.960 0.000 0.000 0.282 189 G HA3 -0.374 3.586 3.960 0.000 0.000 0.282 189 G C -0.136 174.344 174.900 -0.699 0.000 1.257 189 G CA -0.065 44.266 45.100 -1.281 0.000 0.956 189 G HN 0.397 nan 8.290 nan 0.000 0.560 190 N N 1.895 120.377 118.700 -0.363 0.000 2.411 190 N HA 0.185 4.925 4.740 0.000 0.000 0.259 190 N C 0.951 176.402 175.510 -0.099 0.000 1.103 190 N CA 0.333 53.323 53.050 -0.100 0.000 0.954 190 N CB 0.542 39.115 38.487 0.144 0.000 1.085 190 N HN 0.607 nan 8.380 nan 0.000 0.485 191 E N 3.160 123.110 120.200 -0.417 0.000 2.444 191 E HA -0.032 4.318 4.350 0.000 0.000 0.191 191 E C 1.302 177.470 176.600 -0.721 0.000 1.041 191 E CA -0.369 55.725 56.400 -0.510 0.000 0.883 191 E CB 0.387 29.709 29.700 -0.628 0.000 1.024 191 E HN 0.467 nan 8.360 nan 0.000 0.470 192 L N 0.316 121.056 121.223 -0.805 0.000 2.011 192 L HA -0.247 4.093 4.340 0.000 0.000 0.225 192 L C 1.095 177.310 176.870 -1.093 0.000 1.084 192 L CA 2.018 56.220 54.840 -1.064 0.000 0.791 192 L CB -0.179 41.006 42.059 -1.457 0.000 0.898 192 L HN 0.150 nan 8.230 nan 0.000 0.440 193 F N -1.692 117.765 119.950 -0.822 0.000 2.735 193 F HA 0.348 4.876 4.527 0.000 0.000 0.304 193 F C 0.151 175.899 175.800 -0.088 0.000 1.119 193 F CA -1.428 56.292 58.000 -0.466 0.000 1.280 193 F CB -0.368 38.286 39.000 -0.577 0.000 0.994 193 F HN -0.123 nan 8.300 nan 0.000 0.520 194 L N 0.928 122.168 121.223 0.029 0.000 2.361 194 L HA 0.531 4.872 4.340 0.000 0.000 0.278 194 L C 1.180 177.984 176.870 -0.109 0.000 1.113 194 L CA 0.094 54.904 54.840 -0.051 0.000 0.849 194 L CB 0.932 42.957 42.059 -0.056 0.000 1.155 194 L HN 0.203 nan 8.230 nan 0.000 0.452 195 A N 3.892 126.604 122.820 -0.180 0.000 1.970 195 A HA 0.479 4.799 4.320 0.000 0.000 0.216 195 A C 0.941 178.438 177.584 -0.147 0.000 1.170 195 A CA 0.947 52.898 52.037 -0.143 0.000 0.645 195 A CB -0.526 18.382 19.000 -0.152 0.000 0.816 195 A HN 0.880 nan 8.150 nan 0.000 0.447 196 G N -2.072 106.608 108.800 -0.201 0.000 2.768 196 G HA2 0.457 4.418 3.960 0.000 0.000 0.297 196 G HA3 0.457 4.418 3.960 0.000 0.000 0.297 196 G C -0.004 174.874 174.900 -0.036 0.000 1.430 196 G CA -0.647 44.383 45.100 -0.117 0.000 1.030 196 G HN 0.100 nan 8.290 nan 0.000 0.553 197 R N 0.100 120.597 120.500 -0.004 0.000 2.148 197 R HA -0.001 4.339 4.340 0.000 0.000 0.223 197 R C 0.940 177.522 176.300 0.471 0.000 1.088 197 R CA 0.948 57.105 56.100 0.096 0.000 0.985 197 R CB 0.212 30.302 30.300 -0.350 0.000 0.880 197 R HN 0.395 nan 8.270 nan 0.000 0.451 198 Q N -0.177 119.860 119.800 0.394 0.000 2.110 198 Q HA 0.216 4.557 4.340 0.000 0.000 0.232 198 Q C -0.588 175.643 176.000 0.386 0.000 0.810 198 Q CA -0.026 56.066 55.803 0.481 0.000 1.083 198 Q CB 1.667 30.576 28.738 0.286 0.000 1.193 198 Q HN 0.022 nan 8.270 nan 0.000 0.471 199 S N 1.386 117.314 115.700 0.380 0.000 2.544 199 S HA 0.021 4.491 4.470 0.000 0.000 0.290 199 S C 0.550 175.242 174.600 0.153 0.000 1.276 199 S CA 0.150 58.449 58.200 0.165 0.000 1.075 199 S CB 0.675 63.833 63.200 -0.070 0.000 0.849 199 S HN 0.164 nan 8.310 nan 0.000 0.494 200 S N 2.851 118.565 115.700 0.023 0.000 3.869 200 S HA 0.545 5.015 4.470 0.000 0.000 0.241 200 S C -0.012 174.580 174.600 -0.013 0.000 1.363 200 S CA -0.390 57.771 58.200 -0.065 0.000 0.894 200 S CB -0.919 62.260 63.200 -0.034 0.000 1.519 200 S HN 0.840 nan 8.310 nan 0.000 0.470 201 A N 3.296 126.114 122.820 -0.004 0.000 2.593 201 A HA 0.701 5.021 4.320 0.000 0.000 0.290 201 A C -1.626 176.002 177.584 0.074 0.000 1.126 201 A CA -0.723 51.349 52.037 0.059 0.000 0.695 201 A CB 0.559 19.539 19.000 -0.033 0.000 1.290 201 A HN 0.547 nan 8.150 nan 0.000 0.414 202 Y N 0.528 120.821 120.300 -0.011 0.000 2.397 202 Y HA 0.355 4.906 4.550 0.000 0.000 0.335 202 Y C 1.732 177.586 175.900 -0.077 0.000 1.213 202 Y CA 0.965 59.086 58.100 0.035 0.000 1.391 202 Y CB 1.178 39.725 38.460 0.144 0.000 1.293 202 Y HN 0.836 nan 8.280 nan 0.000 0.557 203 A N 2.683 125.582 122.820 0.132 0.000 1.908 203 A HA -0.181 4.140 4.320 0.000 0.000 0.218 203 A C 2.337 179.879 177.584 -0.070 0.000 1.181 203 A CA 1.969 53.972 52.037 -0.057 0.000 0.627 203 A CB -1.369 17.774 19.000 0.238 0.000 0.818 203 A HN 1.020 nan 8.150 nan 0.000 0.445 204 G N -1.479 107.431 108.800 0.185 0.000 2.498 204 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 204 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 204 G C 1.219 176.265 174.900 0.244 0.000 1.119 204 G CA 0.814 46.077 45.100 0.272 0.000 0.766 204 G HN 0.658 nan 8.290 nan 0.000 0.552 205 Q N -0.563 119.308 119.800 0.120 0.000 2.157 205 Q HA 0.174 4.515 4.340 0.000 0.000 0.229 205 Q C 0.337 176.283 176.000 -0.090 0.000 0.827 205 Q CA -0.252 55.583 55.803 0.054 0.000 1.055 205 Q CB 0.466 29.227 28.738 0.037 0.000 1.157 205 Q HN 0.250 nan 8.270 nan 0.000 0.482 206 N N 0.017 118.538 118.700 -0.299 0.000 2.338 206 N HA 0.177 4.917 4.740 0.000 0.000 0.251 206 N C -1.301 173.852 175.510 -0.594 0.000 1.199 206 N CA -0.118 52.584 53.050 -0.580 0.000 0.879 206 N CB 0.407 38.212 38.487 -1.137 0.000 1.159 206 N HN -0.024 nan 8.380 nan 0.000 0.514 207 F N 0.569 120.428 119.950 -0.151 0.000 2.497 207 F HA 0.499 5.026 4.527 0.000 0.000 0.331 207 F C 1.187 176.936 175.800 -0.084 0.000 1.060 207 F CA -1.364 56.597 58.000 -0.064 0.000 0.989 207 F CB 0.780 39.777 39.000 -0.005 0.000 1.245 207 F HN -0.117 nan 8.300 nan 0.000 0.486 208 I N 0.722 121.365 120.570 0.122 0.000 3.004 208 I HA 0.574 4.744 4.170 0.000 0.000 0.287 208 I C 0.241 176.317 176.117 -0.068 0.000 1.144 208 I CA -0.921 60.375 61.300 -0.007 0.000 1.353 208 I CB 0.394 38.382 38.000 -0.020 0.000 1.417 208 I HN 0.602 nan 8.210 nan 0.000 0.602 209 A N 3.303 126.018 122.820 -0.175 0.000 2.406 209 A HA 0.101 4.422 4.320 0.000 0.000 0.243 209 A C 1.058 178.440 177.584 -0.336 0.000 1.082 209 A CA -0.120 51.771 52.037 -0.242 0.000 0.786 209 A CB 0.417 19.203 19.000 -0.356 0.000 1.029 209 A HN 0.955 nan 8.150 nan 0.000 0.495 210 Q N -0.535 119.121 119.800 -0.241 0.000 2.135 210 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 210 Q C 1.566 177.402 176.000 -0.274 0.000 0.981 210 Q CA 2.296 57.912 55.803 -0.312 0.000 0.856 210 Q CB -0.261 28.308 28.738 -0.282 0.000 0.902 210 Q HN 1.077 nan 8.270 nan 0.000 0.425 211 H N -1.701 117.284 119.070 -0.140 0.000 2.545 211 H HA 0.001 4.558 4.556 0.000 0.000 0.282 211 H C 1.216 176.490 175.328 -0.089 0.000 1.020 211 H CA 0.935 56.918 56.048 -0.108 0.000 1.243 211 H CB -0.015 29.702 29.762 -0.075 0.000 1.377 211 H HN 0.231 nan 8.280 nan 0.000 0.581 212 Q N 0.059 119.573 119.800 -0.476 0.000 2.392 212 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 212 Q C -0.023 175.886 176.000 -0.151 0.000 0.917 212 Q CA -0.050 55.589 55.803 -0.274 0.000 0.939 212 Q CB 0.468 29.019 28.738 -0.312 0.000 1.063 212 Q HN 0.498 nan 8.270 nan 0.000 0.516 213 M N 0.981 120.460 119.600 -0.201 0.000 2.359 213 M HA 0.316 4.796 4.480 0.000 0.000 0.322 213 M C -2.266 173.984 176.300 -0.082 0.000 1.166 213 M CA -2.194 53.007 55.300 -0.165 0.000 1.067 213 M CB 0.667 33.007 32.600 -0.433 0.000 1.523 213 M HN -0.253 nan 8.290 nan 0.000 0.467 214 P HA -0.021 nan 4.420 nan 0.000 0.269 214 P C 0.477 177.771 177.300 -0.009 0.000 1.209 214 P CA -0.325 62.809 63.100 0.058 0.000 0.776 214 P CB 0.431 32.295 31.700 0.274 0.000 0.876 215 L N 2.118 123.310 121.223 -0.052 0.000 2.079 215 L HA -0.158 4.182 4.340 0.000 0.000 0.210 215 L C 1.976 178.816 176.870 -0.049 0.000 1.081 215 L CA 1.893 56.693 54.840 -0.065 0.000 0.752 215 L CB -1.314 40.706 42.059 -0.065 0.000 0.896 215 L HN 0.506 nan 8.230 nan 0.000 0.433 216 L N -0.711 120.445 121.223 -0.112 0.000 2.201 216 L HA -0.153 4.188 4.340 0.000 0.000 0.212 216 L C 2.638 179.615 176.870 0.178 0.000 1.105 216 L CA 1.349 56.116 54.840 -0.122 0.000 0.775 216 L CB -0.570 41.048 42.059 -0.734 0.000 0.913 216 L HN 0.410 nan 8.230 nan 0.000 0.440 217 S N 1.094 116.953 115.700 0.266 0.000 2.414 217 S HA -0.140 4.330 4.470 0.000 0.000 0.227 217 S C 1.793 176.569 174.600 0.295 0.000 1.022 217 S CA 0.715 59.227 58.200 0.519 0.000 0.958 217 S CB -0.024 63.561 63.200 0.641 0.000 0.797 217 S HN 0.527 nan 8.310 nan 0.000 0.493 218 R N 0.311 120.804 120.500 -0.011 0.000 2.509 218 R HA 0.539 4.879 4.340 0.000 0.000 0.297 218 R C 1.368 177.572 176.300 -0.160 0.000 0.951 218 R CA 0.471 56.375 56.100 -0.327 0.000 1.103 218 R CB -0.590 29.074 30.300 -1.060 0.000 1.283 218 R HN 0.316 nan 8.270 nan 0.000 0.534 219 S N -0.012 115.682 115.700 -0.010 0.000 3.169 219 S HA 0.402 4.872 4.470 0.000 0.000 0.174 219 S C -0.542 174.118 174.600 0.100 0.000 0.696 219 S CA 0.337 58.548 58.200 0.019 0.000 0.819 219 S CB 0.036 63.222 63.200 -0.024 0.000 0.867 219 S HN 0.547 nan 8.310 nan 0.000 0.680 220 N N -0.595 118.155 118.700 0.083 0.000 3.261 220 N HA 0.249 4.989 4.740 0.000 0.000 0.248 220 N C -2.067 173.417 175.510 -0.042 0.000 1.498 220 N CA -0.452 52.651 53.050 0.088 0.000 0.884 220 N CB 0.786 39.297 38.487 0.039 0.000 1.428 220 N HN 0.408 nan 8.380 nan 0.000 0.517 221 F N 0.639 120.326 119.950 -0.440 0.000 2.518 221 F HA 0.532 5.059 4.527 0.000 0.000 0.323 221 F C -1.187 174.375 175.800 -0.397 0.000 1.129 221 F CA -1.040 56.565 58.000 -0.658 0.000 0.920 221 F CB 1.276 39.381 39.000 -1.491 0.000 1.160 221 F HN 0.523 nan 8.300 nan 0.000 0.440 222 N N 7.656 125.815 118.700 -0.902 0.000 2.699 222 N HA 0.318 5.058 4.740 0.000 0.000 0.232 222 N C -2.703 172.055 175.510 -1.254 0.000 1.027 222 N CA -1.482 51.102 53.050 -0.777 0.000 0.920 222 N CB 1.028 39.281 38.487 -0.390 0.000 1.148 222 N HN 0.309 nan 8.380 nan 0.000 0.509 223 P HA 0.068 nan 4.420 nan 0.000 0.271 223 P C -0.892 175.932 177.300 -0.793 0.000 1.218 223 P CA 0.144 62.457 63.100 -1.311 0.000 0.780 223 P CB 1.191 32.441 31.700 -0.750 0.000 0.901 224 E N 1.885 121.493 120.200 -0.986 0.000 2.409 224 E HA 0.365 4.716 4.350 0.000 0.000 0.259 224 E C -1.328 174.746 176.600 -0.876 0.000 0.932 224 E CA -0.249 55.803 56.400 -0.581 0.000 0.809 224 E CB 0.795 30.334 29.700 -0.269 0.000 1.341 224 E HN 0.350 nan 8.360 nan 0.000 0.405 225 F N 1.676 121.428 119.950 -0.329 0.000 2.576 225 F HA 0.532 5.059 4.527 0.000 0.000 0.313 225 F C -0.285 175.361 175.800 -0.257 0.000 1.078 225 F CA -0.748 56.930 58.000 -0.536 0.000 0.921 225 F CB 1.501 39.806 39.000 -1.159 0.000 1.232 225 F HN 0.180 nan 8.300 nan 0.000 0.459 226 L N 2.207 123.482 121.223 0.086 0.000 2.365 226 L HA 0.743 5.083 4.340 0.000 0.000 0.273 226 L C -0.662 176.449 176.870 0.402 0.000 1.000 226 L CA -0.606 54.350 54.840 0.194 0.000 0.819 226 L CB 2.287 44.448 42.059 0.171 0.000 1.284 226 L HN 0.730 nan 8.230 nan 0.000 0.418 227 S N 1.608 117.501 115.700 0.322 0.000 2.547 227 S HA 0.756 5.227 4.470 0.000 0.000 0.281 227 S C -0.930 173.809 174.600 0.232 0.000 1.118 227 S CA -0.779 57.646 58.200 0.375 0.000 0.947 227 S CB 2.026 65.438 63.200 0.353 0.000 1.053 227 S HN 0.187 nan 8.310 nan 0.000 0.482 228 V N 3.423 123.488 119.914 0.251 0.000 2.347 228 V HA 0.480 4.600 4.120 0.000 0.000 0.280 228 V C -0.766 175.455 176.094 0.213 0.000 1.021 228 V CA -0.551 61.865 62.300 0.194 0.000 0.847 228 V CB 0.712 32.649 31.823 0.191 0.000 0.990 228 V HN 0.817 nan 8.190 nan 0.000 0.444 229 L N 3.826 125.187 121.223 0.230 0.000 2.322 229 L HA 0.642 4.982 4.340 0.000 0.000 0.279 229 L C 0.319 177.436 176.870 0.412 0.000 1.036 229 L CA 0.466 55.499 54.840 0.323 0.000 0.807 229 L CB 1.960 44.261 42.059 0.402 0.000 1.226 229 L HN 0.665 nan 8.230 nan 0.000 0.433 230 S N 1.292 117.159 115.700 0.278 0.000 2.500 230 S HA 0.470 4.940 4.470 0.000 0.000 0.301 230 S C -1.270 173.292 174.600 -0.063 0.000 1.092 230 S CA -0.525 57.771 58.200 0.161 0.000 1.030 230 S CB 0.460 63.732 63.200 0.121 0.000 1.031 230 S HN 0.608 nan 8.310 nan 0.000 0.483 231 H N 4.089 122.924 119.070 -0.391 0.000 2.505 231 H HA 0.413 4.969 4.556 0.000 0.000 0.338 231 H C 0.793 175.940 175.328 -0.302 0.000 1.057 231 H CA -0.497 55.173 56.048 -0.629 0.000 1.202 231 H CB 0.965 29.893 29.762 -1.391 0.000 1.466 231 H HN 0.721 nan 8.280 nan 0.000 0.499 232 R N 2.581 122.967 120.500 -0.191 0.000 2.357 232 R HA -0.075 4.266 4.340 0.000 0.000 0.202 232 R C 0.269 176.610 176.300 0.069 0.000 1.047 232 R CA 0.532 56.605 56.100 -0.046 0.000 1.034 232 R CB 0.111 30.347 30.300 -0.106 0.000 0.875 232 R HN 0.790 nan 8.270 nan 0.000 0.473 233 Q N -1.757 118.203 119.800 0.266 0.000 2.503 233 Q HA -0.210 4.130 4.340 0.000 0.000 0.267 233 Q C -0.674 175.380 176.000 0.090 0.000 1.030 233 Q CA 1.019 56.901 55.803 0.132 0.000 1.041 233 Q CB -1.809 26.961 28.738 0.054 0.000 1.406 233 Q HN 0.708 nan 8.270 nan 0.000 0.524 234 D N -1.034 119.427 120.400 0.102 0.000 2.756 234 D HA 0.666 5.307 4.640 0.000 0.000 0.226 234 D C 0.347 176.668 176.300 0.035 0.000 1.186 234 D CA 0.404 54.429 54.000 0.041 0.000 0.845 234 D CB 1.603 42.405 40.800 0.004 0.000 1.610 234 D HN 0.700 nan 8.370 nan 0.000 0.465 235 G N -0.836 107.978 108.800 0.024 0.000 2.828 235 G HA2 0.390 4.350 3.960 0.000 0.000 0.463 235 G HA3 0.390 4.350 3.960 0.000 0.000 0.463 235 G C 0.812 175.748 174.900 0.059 0.000 1.394 235 G CA 0.192 45.297 45.100 0.008 0.000 0.862 235 G HN 2.304 nan 8.290 nan 0.000 0.540 236 A N -0.048 122.797 122.820 0.042 0.000 2.632 236 A HA 0.301 4.621 4.320 0.000 0.000 0.231 236 A C 1.581 179.265 177.584 0.166 0.000 1.027 236 A CA 1.756 53.839 52.037 0.075 0.000 0.759 236 A CB 0.164 19.197 19.000 0.056 0.000 0.939 236 A HN 0.878 nan 8.150 nan 0.000 0.505 237 K N 1.091 121.551 120.400 0.102 0.000 2.418 237 K HA 0.028 4.348 4.320 0.000 0.000 0.195 237 K C 0.199 176.933 176.600 0.223 0.000 1.035 237 K CA 0.946 57.279 56.287 0.078 0.000 1.003 237 K CB 0.072 32.565 32.500 -0.012 0.000 0.793 237 K HN 0.693 nan 8.250 nan 0.000 0.494 238 K N 0.837 121.369 120.400 0.220 0.000 2.267 238 K HA 0.321 4.641 4.320 0.000 0.000 0.246 238 K C -0.268 176.511 176.600 0.297 0.000 0.954 238 K CA -0.560 55.886 56.287 0.266 0.000 0.824 238 K CB 2.063 34.633 32.500 0.116 0.000 1.167 238 K HN -0.057 nan 8.250 nan 0.000 0.431 239 S N 0.682 116.588 115.700 0.342 0.000 2.579 239 S HA 0.438 4.908 4.470 0.000 0.000 0.272 239 S C -1.177 173.545 174.600 0.203 0.000 1.141 239 S CA -1.094 57.277 58.200 0.285 0.000 0.843 239 S CB 1.781 65.235 63.200 0.423 0.000 1.122 239 S HN 0.470 nan 8.310 nan 0.000 0.468 240 K N 0.827 121.314 120.400 0.145 0.000 2.130 240 K HA 0.677 4.997 4.320 0.000 0.000 0.268 240 K C -1.188 175.491 176.600 0.131 0.000 0.983 240 K CA -0.715 55.640 56.287 0.113 0.000 0.893 240 K CB 1.257 33.798 32.500 0.069 0.000 1.066 240 K HN 0.679 nan 8.250 nan 0.000 0.450 241 I N 1.554 122.212 120.570 0.147 0.000 2.722 241 I HA 0.278 4.448 4.170 0.000 0.000 0.295 241 I C -1.079 175.136 176.117 0.164 0.000 1.161 241 I CA -0.404 60.995 61.300 0.165 0.000 1.032 241 I CB 2.392 40.525 38.000 0.222 0.000 1.244 241 I HN 0.707 nan 8.210 nan 0.000 0.421 242 T N 3.723 118.350 114.554 0.122 0.000 2.861 242 T HA 0.734 5.084 4.350 0.000 0.000 0.287 242 T C -0.989 173.775 174.700 0.106 0.000 1.003 242 T CA -0.674 61.483 62.100 0.095 0.000 0.977 242 T CB 1.744 70.633 68.868 0.035 0.000 0.996 242 T HN 0.217 nan 8.240 nan 0.000 0.448 243 V N 3.026 123.004 119.914 0.105 0.000 2.487 243 V HA 0.607 4.727 4.120 0.000 0.000 0.298 243 V C -0.099 176.034 176.094 0.065 0.000 1.028 243 V CA -0.633 61.735 62.300 0.114 0.000 0.860 243 V CB 1.945 33.837 31.823 0.115 0.000 0.991 243 V HN 1.151 nan 8.190 nan 0.000 0.427 244 T N 4.962 119.613 114.554 0.162 0.000 2.809 244 T HA 0.613 4.963 4.350 0.000 0.000 0.284 244 T C -1.192 173.779 174.700 0.453 0.000 0.992 244 T CA -0.322 61.892 62.100 0.191 0.000 0.957 244 T CB 0.758 69.701 68.868 0.125 0.000 0.942 244 T HN 0.373 nan 8.240 nan 0.000 0.439 245 Y N 2.522 122.940 120.300 0.196 0.000 2.352 245 Y HA 0.633 5.183 4.550 0.000 0.000 0.339 245 Y C 0.318 176.364 175.900 0.244 0.000 0.992 245 Y CA -1.520 56.725 58.100 0.241 0.000 1.100 245 Y CB 1.786 40.419 38.460 0.290 0.000 1.192 245 Y HN 0.581 nan 8.280 nan 0.000 0.458 246 Q N 3.429 123.438 119.800 0.349 0.000 2.418 246 Q HA 0.651 4.992 4.340 0.000 0.000 0.282 246 Q C -1.622 174.481 176.000 0.172 0.000 1.044 246 Q CA -1.128 54.810 55.803 0.226 0.000 0.813 246 Q CB 2.751 31.576 28.738 0.144 0.000 1.428 246 Q HN 0.874 nan 8.270 nan 0.000 0.402 247 R N 0.870 121.404 120.500 0.055 0.000 2.621 247 R HA 0.552 4.892 4.340 0.000 0.000 0.292 247 R C -1.207 175.010 176.300 -0.139 0.000 0.969 247 R CA -0.834 55.209 56.100 -0.095 0.000 0.887 247 R CB 2.005 32.243 30.300 -0.103 0.000 1.180 247 R HN 0.442 nan 8.270 nan 0.000 0.450 248 E N 3.824 123.904 120.200 -0.201 0.000 2.133 248 E HA 0.269 4.619 4.350 0.000 0.000 0.274 248 E C -0.779 175.690 176.600 -0.220 0.000 0.930 248 E CA -0.602 55.701 56.400 -0.162 0.000 0.770 248 E CB 1.945 31.561 29.700 -0.139 0.000 1.104 248 E HN 0.427 nan 8.360 nan 0.000 0.403 249 M N 2.534 122.051 119.600 -0.139 0.000 2.205 249 M HA 0.269 4.750 4.480 0.000 0.000 0.344 249 M C -0.822 175.448 176.300 -0.051 0.000 1.085 249 M CA -0.731 54.500 55.300 -0.114 0.000 1.001 249 M CB 1.294 33.893 32.600 -0.003 0.000 1.626 249 M HN 0.252 nan 8.290 nan 0.000 0.442 250 D N 2.495 122.717 120.400 -0.297 0.000 2.175 250 D HA 0.413 5.054 4.640 0.000 0.000 0.248 250 D C -1.129 175.251 176.300 0.133 0.000 1.047 250 D CA -0.412 53.506 54.000 -0.137 0.000 0.883 250 D CB 1.626 42.182 40.800 -0.406 0.000 1.180 250 D HN 0.288 nan 8.370 nan 0.000 0.438 251 L N 3.455 124.782 121.223 0.172 0.000 2.255 251 L HA 0.291 4.631 4.340 0.000 0.000 0.289 251 L C -1.556 175.439 176.870 0.209 0.000 1.046 251 L CA -0.637 54.119 54.840 -0.140 0.000 0.816 251 L CB 0.069 41.783 42.059 -0.574 0.000 1.197 251 L HN 0.267 nan 8.230 nan 0.000 0.427 252 Y N 5.195 125.623 120.300 0.212 0.000 2.335 252 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 252 Y C -0.422 175.615 175.900 0.227 0.000 0.987 252 Y CA -0.337 57.956 58.100 0.323 0.000 1.140 252 Y CB 0.876 39.596 38.460 0.433 0.000 1.173 252 Y HN 0.741 nan 8.280 nan 0.000 0.486 253 Q N 6.991 126.566 119.800 -0.375 0.000 2.397 253 Q HA 0.719 5.059 4.340 0.000 0.000 0.275 253 Q C -1.495 174.367 176.000 -0.230 0.000 1.090 253 Q CA -1.150 54.556 55.803 -0.161 0.000 0.809 253 Q CB 2.871 31.643 28.738 0.057 0.000 1.362 253 Q HN 0.759 nan 8.270 nan 0.000 0.431 254 I N -1.640 118.891 120.570 -0.065 0.000 2.740 254 I HA 0.809 4.979 4.170 0.000 0.000 0.303 254 I C -1.025 175.280 176.117 0.314 0.000 1.044 254 I CA -1.143 60.168 61.300 0.018 0.000 1.064 254 I CB 2.459 40.319 38.000 -0.234 0.000 1.249 254 I HN 0.825 nan 8.210 nan 0.000 0.433 255 R N 4.661 125.436 120.500 0.458 0.000 2.566 255 R HA 0.290 4.630 4.340 0.000 0.000 0.271 255 R C -2.239 174.180 176.300 0.198 0.000 1.071 255 R CA -0.671 55.684 56.100 0.425 0.000 0.915 255 R CB 2.278 32.764 30.300 0.309 0.000 1.228 255 R HN 0.930 nan 8.270 nan 0.000 0.449 256 W N 6.849 127.882 121.300 -0.444 0.000 2.361 256 W HA 0.161 4.821 4.660 0.000 0.000 0.309 256 W C -0.475 175.736 176.519 -0.514 0.000 1.122 256 W CA -0.480 56.289 57.345 -0.959 0.000 1.208 256 W CB 1.227 29.836 29.460 -1.418 0.000 1.246 256 W HN 0.816 nan 8.180 nan 0.000 0.490 257 N N 3.815 121.919 118.700 -0.993 0.000 2.214 257 N HA 0.153 4.893 4.740 0.000 0.000 0.214 257 N C 1.010 175.990 175.510 -0.882 0.000 1.132 257 N CA 0.441 53.047 53.050 -0.739 0.000 0.856 257 N CB 0.448 38.558 38.487 -0.629 0.000 1.020 257 N HN 0.761 nan 8.380 nan 0.000 0.509 258 G N -0.590 107.212 108.800 -1.664 0.000 2.232 258 G HA2 -0.280 3.681 3.960 0.000 0.000 0.226 258 G HA3 -0.280 3.681 3.960 0.000 0.000 0.226 258 G C 0.330 174.266 174.900 -1.606 0.000 0.996 258 G CA 0.340 44.693 45.100 -1.246 0.000 0.626 258 G HN 0.336 nan 8.290 nan 0.000 0.509 259 F N -0.557 118.509 119.950 -1.473 0.000 2.581 259 F HA 0.483 5.010 4.527 0.000 0.000 0.278 259 F C 0.888 176.162 175.800 -0.877 0.000 1.000 259 F CA 0.570 58.027 58.000 -0.906 0.000 1.230 259 F CB 0.294 38.973 39.000 -0.534 0.000 1.008 259 F HN 0.378 nan 8.300 nan 0.000 0.695 260 Y N -3.486 116.316 120.300 -0.831 0.000 2.705 260 Y HA 0.573 5.123 4.550 0.000 0.000 0.332 260 Y C -1.536 174.180 175.900 -0.307 0.000 1.221 260 Y CA -2.778 55.132 58.100 -0.316 0.000 1.059 260 Y CB 0.156 38.688 38.460 0.120 0.000 1.298 260 Y HN -0.094 nan 8.280 nan 0.000 0.459 261 W N 1.097 122.695 121.300 0.496 0.000 2.496 261 W HA 0.813 5.473 4.660 0.000 0.000 0.327 261 W C -0.503 176.245 176.519 0.380 0.000 1.086 261 W CA -0.484 57.078 57.345 0.361 0.000 1.222 261 W CB 2.088 31.687 29.460 0.232 0.000 1.304 261 W HN 0.807 nan 8.180 nan 0.000 0.547 262 A N 1.790 124.899 122.820 0.480 0.000 2.449 262 A HA 0.844 5.164 4.320 0.000 0.000 0.302 262 A C -0.470 177.196 177.584 0.136 0.000 1.048 262 A CA -0.633 51.569 52.037 0.276 0.000 0.708 262 A CB 1.014 20.157 19.000 0.238 0.000 1.274 262 A HN 0.742 nan 8.150 nan 0.000 0.410 263 G N -0.270 108.531 108.800 0.002 0.000 2.441 263 G HA2 0.803 4.763 3.960 0.000 0.000 0.334 263 G HA3 0.803 4.763 3.960 0.000 0.000 0.334 263 G C -0.462 174.360 174.900 -0.129 0.000 1.161 263 G CA -0.083 44.941 45.100 -0.127 0.000 0.935 263 G HN 1.872 nan 8.290 nan 0.000 0.488 264 A N 0.588 123.290 122.820 -0.196 0.000 2.437 264 A HA 0.657 4.977 4.320 0.000 0.000 0.293 264 A C -1.022 176.552 177.584 -0.015 0.000 1.038 264 A CA -0.756 51.266 52.037 -0.025 0.000 0.708 264 A CB 1.777 20.795 19.000 0.031 0.000 1.251 264 A HN 0.641 nan 8.150 nan 0.000 0.409 265 N N 1.026 119.795 118.700 0.115 0.000 2.476 265 N HA 0.530 5.270 4.740 0.000 0.000 0.257 265 N C -1.775 173.816 175.510 0.135 0.000 0.970 265 N CA -0.192 53.032 53.050 0.291 0.000 0.938 265 N CB 0.417 39.192 38.487 0.480 0.000 1.144 265 N HN 0.476 nan 8.380 nan 0.000 0.500 266 Y N 2.304 122.678 120.300 0.123 0.000 2.504 266 Y HA 0.189 4.739 4.550 0.000 0.000 0.351 266 Y C 0.833 176.840 175.900 0.178 0.000 0.988 266 Y CA -0.398 57.767 58.100 0.108 0.000 1.239 266 Y CB 0.499 38.895 38.460 -0.108 0.000 1.128 266 Y HN 0.327 nan 8.280 nan 0.000 0.525 267 K N 3.757 124.305 120.400 0.247 0.000 2.416 267 K HA -0.065 4.255 4.320 0.000 0.000 0.283 267 K C 0.527 177.230 176.600 0.171 0.000 1.037 267 K CA 0.262 56.644 56.287 0.158 0.000 0.995 267 K CB 0.040 32.601 32.500 0.102 0.000 0.938 267 K HN 0.881 nan 8.250 nan 0.000 0.475 268 N N 4.039 122.791 118.700 0.086 0.000 2.688 268 N HA -0.237 4.503 4.740 0.000 0.000 0.258 268 N C -0.281 175.318 175.510 0.148 0.000 1.016 268 N CA -0.001 53.086 53.050 0.062 0.000 0.747 268 N CB -0.486 38.011 38.487 0.016 0.000 0.895 268 N HN 0.575 nan 8.380 nan 0.000 0.543 269 F N 0.556 120.556 119.950 0.083 0.000 2.512 269 F HA 0.216 4.743 4.527 0.000 0.000 0.296 269 F C 0.841 176.693 175.800 0.086 0.000 1.110 269 F CA 0.919 58.995 58.000 0.125 0.000 1.446 269 F CB 0.354 39.470 39.000 0.193 0.000 1.092 269 F HN 0.081 nan 8.300 nan 0.000 0.554 270 K N -0.211 120.266 120.400 0.129 0.000 2.501 270 K HA 0.422 4.742 4.320 0.000 0.000 0.252 270 K C -1.122 175.433 176.600 -0.075 0.000 0.934 270 K CA -0.610 55.662 56.287 -0.025 0.000 0.797 270 K CB 2.281 34.739 32.500 -0.071 0.000 1.270 270 K HN -0.267 nan 8.250 nan 0.000 0.431 271 T N 2.292 116.772 114.554 -0.123 0.000 2.861 271 T HA 0.468 4.818 4.350 0.000 0.000 0.287 271 T C -0.885 173.675 174.700 -0.233 0.000 1.003 271 T CA -0.984 61.035 62.100 -0.136 0.000 0.977 271 T CB 1.200 70.017 68.868 -0.086 0.000 0.996 271 T HN 0.243 nan 8.240 nan 0.000 0.448 272 R N 2.112 122.436 120.500 -0.293 0.000 2.476 272 R HA 0.634 4.974 4.340 0.000 0.000 0.305 272 R C -0.923 175.245 176.300 -0.220 0.000 0.965 272 R CA -0.637 55.097 56.100 -0.609 0.000 0.867 272 R CB 1.691 31.426 30.300 -0.942 0.000 1.176 272 R HN 0.651 nan 8.270 nan 0.000 0.447 273 T N 2.695 117.251 114.554 0.004 0.000 2.841 273 T HA 0.547 4.897 4.350 0.000 0.000 0.283 273 T C -1.142 173.864 174.700 0.510 0.000 1.000 273 T CA -0.487 61.762 62.100 0.249 0.000 0.977 273 T CB 1.353 70.314 68.868 0.156 0.000 0.979 273 T HN 0.350 nan 8.240 nan 0.000 0.446 274 F N 3.065 123.180 119.950 0.276 0.000 2.539 274 F HA 0.608 5.135 4.527 0.000 0.000 0.328 274 F C -0.481 175.390 175.800 0.119 0.000 1.148 274 F CA -0.984 57.139 58.000 0.204 0.000 0.940 274 F CB 1.199 40.317 39.000 0.196 0.000 1.194 274 F HN 0.369 nan 8.300 nan 0.000 0.438 275 K N 4.477 124.589 120.400 -0.480 0.000 2.270 275 K HA 0.695 5.015 4.320 0.000 0.000 0.255 275 K C -1.138 175.092 176.600 -0.617 0.000 0.936 275 K CA -0.540 55.510 56.287 -0.394 0.000 0.809 275 K CB 1.477 33.879 32.500 -0.164 0.000 1.131 275 K HN 0.706 nan 8.250 nan 0.000 0.427 276 S N 1.493 116.948 115.700 -0.409 0.000 2.536 276 S HA 0.531 5.001 4.470 0.000 0.000 0.298 276 S C -0.788 173.717 174.600 -0.159 0.000 1.083 276 S CA -0.652 57.348 58.200 -0.333 0.000 0.995 276 S CB 1.849 64.964 63.200 -0.142 0.000 1.058 276 S HN 0.466 nan 8.310 nan 0.000 0.488 277 T N 2.774 117.168 114.554 -0.267 0.000 2.812 277 T HA 0.548 4.898 4.350 0.000 0.000 0.282 277 T C -1.576 172.958 174.700 -0.277 0.000 0.990 277 T CA -0.189 61.827 62.100 -0.140 0.000 0.960 277 T CB 0.356 69.155 68.868 -0.115 0.000 0.948 277 T HN 0.612 nan 8.240 nan 0.000 0.438 278 Y N 1.138 121.442 120.300 0.007 0.000 2.524 278 Y HA 0.483 5.033 4.550 0.000 0.000 0.344 278 Y C 0.420 176.305 175.900 -0.024 0.000 1.012 278 Y CA -1.146 56.946 58.100 -0.013 0.000 1.068 278 Y CB 1.650 40.111 38.460 0.000 0.000 1.249 278 Y HN 0.558 nan 8.280 nan 0.000 0.468 279 E N 3.295 123.557 120.200 0.104 0.000 2.109 279 E HA 0.425 4.775 4.350 0.000 0.000 0.278 279 E C -1.361 175.240 176.600 0.003 0.000 0.954 279 E CA -0.409 56.023 56.400 0.053 0.000 0.779 279 E CB 0.668 30.380 29.700 0.020 0.000 1.093 279 E HN 0.592 nan 8.360 nan 0.000 0.401 280 I N 3.939 124.509 120.570 0.000 0.000 2.325 280 I HA 0.093 4.264 4.170 0.000 0.000 0.291 280 I C 0.052 176.125 176.117 -0.073 0.000 1.019 280 I CA -0.345 60.881 61.300 -0.123 0.000 1.302 280 I CB 0.950 38.823 38.000 -0.211 0.000 1.401 280 I HN 0.459 nan 8.210 nan 0.000 0.485 281 D N 6.385 126.678 120.400 -0.178 0.000 2.467 281 D HA 0.111 4.752 4.640 0.000 0.000 0.220 281 D C 0.445 176.539 176.300 -0.343 0.000 1.103 281 D CA -0.421 53.477 54.000 -0.170 0.000 0.886 281 D CB 0.548 41.220 40.800 -0.212 0.000 1.025 281 D HN 0.375 nan 8.370 nan 0.000 0.514 282 W N 2.192 123.338 121.300 -0.257 0.000 2.425 282 W HA -0.029 4.632 4.660 0.000 0.000 0.277 282 W C 2.200 178.366 176.519 -0.588 0.000 1.231 282 W CA 0.415 57.560 57.345 -0.333 0.000 1.248 282 W CB -0.001 29.357 29.460 -0.170 0.000 1.117 282 W HN 0.510 nan 8.180 nan 0.000 0.568 283 E N 0.374 120.387 120.200 -0.311 0.000 2.072 283 E HA -0.163 4.187 4.350 0.000 0.000 0.190 283 E C 1.418 177.528 176.600 -0.818 0.000 0.982 283 E CA 1.189 57.329 56.400 -0.433 0.000 0.803 283 E CB -0.249 29.304 29.700 -0.245 0.000 0.755 283 E HN 0.144 nan 8.360 nan 0.000 0.453 284 N N 0.362 118.610 118.700 -0.753 0.000 2.230 284 N HA -0.012 4.728 4.740 0.000 0.000 0.202 284 N C -0.703 174.282 175.510 -0.874 0.000 1.119 284 N CA 0.265 52.876 53.050 -0.732 0.000 0.851 284 N CB 0.324 38.590 38.487 -0.368 0.000 0.990 284 N HN 0.265 nan 8.380 nan 0.000 0.497 285 H N -0.358 118.204 119.070 -0.845 0.000 2.626 285 H HA -0.162 4.394 4.556 0.000 0.000 0.317 285 H C -0.280 174.590 175.328 -0.764 0.000 1.140 285 H CA 0.886 56.096 56.048 -1.397 0.000 1.134 285 H CB -1.985 27.134 29.762 -1.072 0.000 1.486 285 H HN 0.350 nan 8.280 nan 0.000 0.417 286 K N 0.129 120.214 120.400 -0.524 0.000 2.400 286 K HA 0.723 5.044 4.320 0.000 0.000 0.246 286 K C 0.198 176.655 176.600 -0.237 0.000 0.995 286 K CA -0.681 55.459 56.287 -0.244 0.000 0.840 286 K CB 3.153 35.538 32.500 -0.191 0.000 1.293 286 K HN 0.070 nan 8.250 nan 0.000 0.445 287 V N -1.883 117.902 119.914 -0.214 0.000 2.962 287 V HA 0.666 4.786 4.120 0.000 0.000 0.313 287 V C -1.174 174.885 176.094 -0.058 0.000 1.099 287 V CA -0.868 61.278 62.300 -0.257 0.000 0.971 287 V CB 1.866 33.275 31.823 -0.689 0.000 1.028 287 V HN 0.758 nan 8.190 nan 0.000 0.430 288 K N 2.966 123.394 120.400 0.046 0.000 2.507 288 K HA 0.563 4.884 4.320 0.000 0.000 0.251 288 K C -1.584 175.056 176.600 0.067 0.000 0.943 288 K CA -0.888 55.436 56.287 0.062 0.000 0.794 288 K CB 2.290 34.787 32.500 -0.005 0.000 1.188 288 K HN 0.862 nan 8.250 nan 0.000 0.428 289 L N 5.880 127.091 121.223 -0.021 0.000 2.462 289 L HA 0.120 4.460 4.340 0.000 0.000 0.272 289 L C 0.195 176.920 176.870 -0.241 0.000 1.166 289 L CA 0.556 55.175 54.840 -0.367 0.000 0.880 289 L CB 0.380 42.267 42.059 -0.288 0.000 1.142 289 L HN 0.856 nan 8.230 nan 0.000 0.473 290 L N 2.741 123.793 121.223 -0.286 0.000 2.425 290 L HA 0.389 4.729 4.340 0.000 0.000 0.215 290 L C -0.085 176.690 176.870 -0.160 0.000 1.065 290 L CA 0.133 54.875 54.840 -0.164 0.000 0.842 290 L CB 0.188 42.178 42.059 -0.115 0.000 1.033 290 L HN 0.703 nan 8.230 nan 0.000 0.474 291 D N -1.133 119.135 120.400 -0.221 0.000 2.683 291 D HA 0.304 4.944 4.640 0.000 0.000 0.246 291 D C -1.102 175.064 176.300 -0.223 0.000 1.238 291 D CA -0.250 53.645 54.000 -0.174 0.000 0.759 291 D CB 1.784 42.508 40.800 -0.127 0.000 1.349 291 D HN -0.022 nan 8.370 nan 0.000 0.426 292 T N -0.431 114.022 114.554 -0.169 0.000 2.912 292 T HA 0.727 5.077 4.350 0.000 0.000 0.299 292 T C -0.961 173.656 174.700 -0.137 0.000 1.052 292 T CA -0.947 61.024 62.100 -0.216 0.000 0.996 292 T CB 1.832 70.653 68.868 -0.078 0.000 1.070 292 T HN 0.416 nan 8.240 nan 0.000 0.465 293 K N 1.615 121.902 120.400 -0.188 0.000 2.553 293 K HA 0.356 4.676 4.320 0.000 0.000 0.250 293 K C -1.266 175.361 176.600 0.047 0.000 0.953 293 K CA -0.447 55.809 56.287 -0.053 0.000 0.800 293 K CB 1.916 34.384 32.500 -0.053 0.000 1.243 293 K HN 0.787 nan 8.250 nan 0.000 0.435 294 E N 2.203 122.475 120.200 0.119 0.000 2.156 294 E HA 0.250 4.600 4.350 0.000 0.000 0.279 294 E C -0.848 175.915 176.600 0.272 0.000 0.965 294 E CA -0.680 55.851 56.400 0.218 0.000 0.789 294 E CB 1.846 31.457 29.700 -0.147 0.000 1.098 294 E HN 0.623 nan 8.360 nan 0.000 0.397 295 T N 0.272 115.078 114.554 0.420 0.000 2.900 295 T HA 0.529 4.879 4.350 0.000 0.000 0.295 295 T C -0.364 174.482 174.700 0.243 0.000 1.044 295 T CA -1.048 61.212 62.100 0.266 0.000 0.995 295 T CB 1.922 70.873 68.868 0.139 0.000 1.072 295 T HN 0.310 nan 8.240 nan 0.000 0.473 296 E N 1.326 121.607 120.200 0.134 0.000 2.288 296 E HA 0.424 4.774 4.350 0.000 0.000 0.268 296 E C -1.017 175.567 176.600 -0.027 0.000 0.885 296 E CA -1.019 55.380 56.400 -0.002 0.000 0.767 296 E CB 2.285 32.005 29.700 0.034 0.000 1.220 296 E HN 0.628 nan 8.360 nan 0.000 0.427 297 N N 2.153 120.806 118.700 -0.078 0.000 2.258 297 N HA 0.282 5.022 4.740 0.000 0.000 0.299 297 N C -1.613 173.830 175.510 -0.112 0.000 1.047 297 N CA -0.408 52.595 53.050 -0.078 0.000 0.814 297 N CB 1.202 39.647 38.487 -0.071 0.000 1.413 297 N HN 0.443 nan 8.380 nan 0.000 0.478 298 N N 2.669 121.294 118.700 -0.125 0.000 2.558 298 N HA 0.204 4.944 4.740 0.000 0.000 0.285 298 N C -0.849 174.506 175.510 -0.258 0.000 1.112 298 N CA -0.394 52.556 53.050 -0.166 0.000 0.857 298 N CB 2.257 40.683 38.487 -0.102 0.000 1.376 298 N HN 0.450 nan 8.380 nan 0.000 0.526 299 K N 0.000 120.087 120.400 -0.521 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 55.870 56.287 -0.694 0.000 0.838 299 K CB 0.000 31.878 32.500 -1.036 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543