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 1gxf_1_A DATA FIRST_RESID 4 DATA SEQUENCE KIFDLVVIGA GSGGLEAAWN AATLYKKRVA VIDVQMVHGP PFFSALGGTC DATA SEQUENCE VNVGCVPKKL MVTGAQYMEH LRESAGFGWE FDRTTLRAEW KNLIAVKDEA DATA SEQUENCE VLNINKSYDE MFRDTEGLEF FLGWGSLESK NVVNVRESAD PASAVKERLE DATA SEQUENCE TEHILLASGS WPHMPNIPGI EHCISSNEAF YLPEPPRRVL TVGGGFISVE DATA SEQUENCE FAGIFNAYKP KDGQVTLCYR GEMILRGFDH TLREELTKQL TANGIQILTK DATA SEQUENCE ENPAKVELNA DGSKSVTFES GKKMDFDLVM MAIGRSPRTK DLQLQNAGVM DATA SEQUENCE IKNGGVQVDE YSRTNVSNIY AIGDVTNRVM LTPVAINEAA ALVDTVFGTT DATA SEQUENCE PRKTDHTRVA SAVFSIPPIG TCGLIEEVAS KRYEVVAVYL SSFTPLMHKV DATA SEQUENCE SGSKYKTFVA KIITNHSDGT VLGVHLLGDN APEIIQGIGI CLKLNAKISD DATA SEQUENCE FYNTIGVHPT SAEELCSMRT PSYYYVKGEK MEKPS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.600 176.600 0.001 0.000 0.988 4 K CA 0.000 56.298 56.287 0.019 0.000 0.838 4 K CB 0.000 32.518 32.500 0.030 0.000 1.064 5 I N -1.732 118.812 120.570 -0.043 0.000 3.369 5 I HA 0.136 4.312 4.170 0.009 0.000 0.288 5 I C -0.403 175.463 176.117 -0.419 0.000 1.321 5 I CA 0.744 61.923 61.300 -0.201 0.000 1.358 5 I CB -0.375 37.487 38.000 -0.231 0.000 1.038 5 I HN 0.071 nan 8.210 nan 0.000 0.516 6 F N 0.337 120.313 119.950 0.044 0.000 2.628 6 F HA 0.316 4.846 4.527 0.006 0.000 0.309 6 F C 0.391 176.244 175.800 0.089 0.000 1.108 6 F CA -0.974 57.065 58.000 0.064 0.000 0.971 6 F CB 1.461 40.503 39.000 0.070 0.000 1.279 6 F HN -0.225 nan 8.300 nan 0.000 0.441 7 D N 1.040 121.629 120.400 0.314 0.000 2.162 7 D HA 0.093 4.739 4.640 0.009 0.000 0.205 7 D C -0.057 176.487 176.300 0.406 0.000 0.964 7 D CA 1.238 55.407 54.000 0.283 0.000 0.847 7 D CB 0.360 41.217 40.800 0.095 0.000 0.988 7 D HN 0.176 nan 8.370 nan 0.000 0.480 8 L N 0.170 121.590 121.223 0.328 0.000 2.401 8 L HA 0.486 4.831 4.340 0.009 0.000 0.266 8 L C -1.613 175.359 176.870 0.168 0.000 0.991 8 L CA -0.890 54.139 54.840 0.316 0.000 0.818 8 L CB 2.503 44.748 42.059 0.310 0.000 1.321 8 L HN -0.272 nan 8.230 nan 0.000 0.413 9 V N 4.888 124.881 119.914 0.131 0.000 2.443 9 V HA 0.534 4.660 4.120 0.009 0.000 0.293 9 V C -0.698 175.430 176.094 0.056 0.000 1.021 9 V CA -0.723 61.580 62.300 0.005 0.000 0.848 9 V CB 1.789 33.572 31.823 -0.067 0.000 0.998 9 V HN 0.493 nan 8.190 nan 0.000 0.424 10 V N 6.167 126.111 119.914 0.050 0.000 2.370 10 V HA 0.480 4.605 4.120 0.009 0.000 0.283 10 V C -0.025 176.092 176.094 0.038 0.000 1.023 10 V CA -0.403 61.944 62.300 0.078 0.000 0.857 10 V CB 1.688 33.582 31.823 0.118 0.000 0.985 10 V HN 0.715 nan 8.190 nan 0.000 0.443 11 I N 4.926 125.513 120.570 0.028 0.000 2.287 11 I HA 0.681 4.856 4.170 0.009 0.000 0.290 11 I C 0.761 176.884 176.117 0.010 0.000 1.069 11 I CA 0.222 61.519 61.300 -0.005 0.000 1.237 11 I CB 0.826 38.819 38.000 -0.012 0.000 1.418 11 I HN 0.884 nan 8.210 nan 0.000 0.481 12 G N 4.437 113.240 108.800 0.005 0.000 3.101 12 G HA2 0.194 4.159 3.960 0.009 0.000 0.672 12 G HA3 0.194 4.159 3.960 0.009 0.000 0.672 12 G C -0.496 174.443 174.900 0.065 0.000 1.331 12 G CA -0.386 44.726 45.100 0.020 0.000 0.925 12 G HN 0.798 nan 8.290 nan 0.000 0.596 13 A N 1.471 124.330 122.820 0.066 0.000 2.965 13 A HA 0.789 5.114 4.320 0.009 0.000 0.304 13 A C 1.319 178.894 177.584 -0.016 0.000 1.214 13 A CA 1.076 53.156 52.037 0.073 0.000 0.977 13 A CB -0.206 18.866 19.000 0.120 0.000 1.127 13 A HN 2.013 nan 8.150 nan 0.000 0.572 14 G N -0.656 108.153 108.800 0.014 0.000 2.531 14 G HA2 0.359 4.324 3.960 0.009 0.000 0.253 14 G HA3 0.359 4.324 3.960 0.009 0.000 0.253 14 G C 1.116 176.015 174.900 -0.002 0.000 1.439 14 G CA 0.574 45.677 45.100 0.006 0.000 1.056 14 G HN 0.239 nan 8.290 nan 0.000 0.555 15 S N -0.218 115.498 115.700 0.028 0.000 2.343 15 S HA -0.115 4.360 4.470 0.009 0.000 0.219 15 S C 2.513 177.143 174.600 0.051 0.000 1.033 15 S CA 1.701 59.924 58.200 0.038 0.000 1.014 15 S CB -0.826 62.406 63.200 0.054 0.000 0.915 15 S HN 0.769 nan 8.310 nan 0.000 0.435 16 G N 1.146 109.985 108.800 0.064 0.000 2.433 16 G HA2 -0.060 3.905 3.960 0.009 0.000 0.216 16 G HA3 -0.060 3.905 3.960 0.009 0.000 0.216 16 G C 1.478 176.429 174.900 0.085 0.000 1.186 16 G CA 1.020 46.165 45.100 0.075 0.000 0.779 16 G HN 0.567 nan 8.290 nan 0.000 0.543 17 G N 0.909 109.760 108.800 0.085 0.000 2.459 17 G HA2 -0.201 3.765 3.960 0.009 0.000 0.217 17 G HA3 -0.201 3.765 3.960 0.009 0.000 0.217 17 G C 1.839 176.812 174.900 0.121 0.000 1.183 17 G CA 0.880 46.042 45.100 0.104 0.000 0.776 17 G HN 0.399 nan 8.290 nan 0.000 0.552 18 L N 0.085 121.363 121.223 0.092 0.000 2.012 18 L HA -0.119 4.226 4.340 0.009 0.000 0.210 18 L C 2.850 179.805 176.870 0.142 0.000 1.073 18 L CA 1.725 56.625 54.840 0.100 0.000 0.748 18 L CB -0.422 41.628 42.059 -0.014 0.000 0.891 18 L HN 0.293 nan 8.230 nan 0.000 0.431 19 E N 0.394 120.664 120.200 0.116 0.000 2.058 19 E HA -0.235 4.120 4.350 0.009 0.000 0.194 19 E C 2.070 178.788 176.600 0.197 0.000 0.997 19 E CA 1.736 58.225 56.400 0.148 0.000 0.801 19 E CB -0.144 29.615 29.700 0.100 0.000 0.746 19 E HN 0.391 nan 8.360 nan 0.000 0.450 20 A N 0.893 123.807 122.820 0.156 0.000 1.877 20 A HA -0.048 4.278 4.320 0.009 0.000 0.216 20 A C 2.454 180.144 177.584 0.176 0.000 1.186 20 A CA 2.319 54.450 52.037 0.157 0.000 0.620 20 A CB -1.268 17.810 19.000 0.130 0.000 0.822 20 A HN 0.411 nan 8.150 nan 0.000 0.443 21 A N -0.805 122.119 122.820 0.174 0.000 1.842 21 A HA -0.257 4.068 4.320 0.009 0.000 0.217 21 A C 2.126 179.785 177.584 0.124 0.000 1.206 21 A CA 1.698 53.825 52.037 0.149 0.000 0.630 21 A CB -1.470 17.627 19.000 0.160 0.000 0.839 21 A HN 0.871 nan 8.150 nan 0.000 0.447 22 W N 0.956 122.241 121.300 -0.025 0.000 2.277 22 W HA -0.309 4.354 4.660 0.004 0.000 0.327 22 W C 1.871 178.387 176.519 -0.006 0.000 1.284 22 W CA 2.517 59.835 57.345 -0.045 0.000 1.277 22 W CB -0.554 28.887 29.460 -0.032 0.000 1.141 22 W HN 0.430 nan 8.180 nan 0.000 0.482 23 N N 0.513 119.296 118.700 0.139 0.000 2.166 23 N HA -0.140 4.606 4.740 0.009 0.000 0.186 23 N C 1.847 177.382 175.510 0.041 0.000 1.019 23 N CA 2.170 55.264 53.050 0.073 0.000 0.856 23 N CB -0.948 37.661 38.487 0.204 0.000 0.993 23 N HN 0.248 nan 8.380 nan 0.000 0.426 24 A N 0.609 123.477 122.820 0.080 0.000 1.898 24 A HA 0.099 4.424 4.320 0.009 0.000 0.216 24 A C 2.278 179.802 177.584 -0.100 0.000 1.181 24 A CA 1.767 53.839 52.037 0.057 0.000 0.620 24 A CB -0.659 18.367 19.000 0.045 0.000 0.819 24 A HN 0.305 nan 8.150 nan 0.000 0.442 25 A N -1.612 121.102 122.820 -0.176 0.000 2.016 25 A HA 0.058 4.383 4.320 0.009 0.000 0.217 25 A C 2.219 179.607 177.584 -0.328 0.000 1.162 25 A CA 2.025 53.923 52.037 -0.233 0.000 0.662 25 A CB -0.672 18.185 19.000 -0.239 0.000 0.812 25 A HN 0.402 nan 8.150 nan 0.000 0.450 26 T N -0.484 113.782 114.554 -0.481 0.000 2.953 26 T HA 0.078 4.433 4.350 0.009 0.000 0.247 26 T C 1.549 176.040 174.700 -0.348 0.000 1.029 26 T CA 1.033 62.823 62.100 -0.517 0.000 1.144 26 T CB -0.147 68.187 68.868 -0.891 0.000 0.870 26 T HN 0.194 nan 8.240 nan 0.000 0.446 27 L N -0.273 120.742 121.223 -0.347 0.000 2.307 27 L HA 0.223 4.568 4.340 0.009 0.000 0.211 27 L C 1.123 177.636 176.870 -0.595 0.000 1.099 27 L CA 1.363 55.921 54.840 -0.471 0.000 0.816 27 L CB -0.449 41.233 42.059 -0.629 0.000 0.952 27 L HN 0.307 nan 8.230 nan 0.000 0.455 28 Y N -0.994 119.223 120.300 -0.138 0.000 2.481 28 Y HA 0.221 4.776 4.550 0.008 0.000 0.247 28 Y C 0.401 176.190 175.900 -0.185 0.000 1.151 28 Y CA -1.214 56.799 58.100 -0.144 0.000 1.238 28 Y CB 0.233 38.601 38.460 -0.154 0.000 1.179 28 Y HN -0.123 nan 8.280 nan 0.000 0.524 29 K N 1.093 121.439 120.400 -0.089 0.000 3.451 29 K HA -0.196 4.129 4.320 0.009 0.000 0.273 29 K C -0.803 175.729 176.600 -0.112 0.000 0.944 29 K CA 0.602 56.827 56.287 -0.103 0.000 0.734 29 K CB -1.288 31.166 32.500 -0.076 0.000 1.437 29 K HN 0.271 nan 8.250 nan 0.000 0.454 30 K N 0.864 121.168 120.400 -0.161 0.000 2.208 30 K HA 0.346 4.672 4.320 0.009 0.000 0.247 30 K C 0.330 176.884 176.600 -0.077 0.000 0.953 30 K CA -0.870 55.299 56.287 -0.196 0.000 0.837 30 K CB 1.818 34.035 32.500 -0.473 0.000 1.131 30 K HN 0.156 nan 8.250 nan 0.000 0.431 31 R N 1.855 122.361 120.500 0.010 0.000 2.210 31 R HA 0.240 4.585 4.340 0.009 0.000 0.338 31 R C -0.741 175.750 176.300 0.318 0.000 1.062 31 R CA -0.262 55.929 56.100 0.151 0.000 0.902 31 R CB 0.325 30.690 30.300 0.109 0.000 1.050 31 R HN 0.224 nan 8.270 nan 0.000 0.461 32 V N 3.278 123.346 119.914 0.257 0.000 2.483 32 V HA 0.574 4.699 4.120 0.009 0.000 0.295 32 V C -0.065 176.093 176.094 0.106 0.000 1.035 32 V CA -0.854 61.557 62.300 0.184 0.000 0.896 32 V CB 1.676 33.556 31.823 0.095 0.000 0.986 32 V HN 0.854 nan 8.190 nan 0.000 0.447 33 A N 4.242 126.953 122.820 -0.182 0.000 2.318 33 A HA 0.879 5.204 4.320 0.009 0.000 0.324 33 A C -0.924 176.655 177.584 -0.007 0.000 1.170 33 A CA -0.534 51.307 52.037 -0.326 0.000 0.810 33 A CB 1.535 19.842 19.000 -1.155 0.000 1.198 33 A HN 0.666 nan 8.150 nan 0.000 0.484 34 V N 3.523 123.550 119.914 0.189 0.000 2.656 34 V HA 0.501 4.626 4.120 0.009 0.000 0.307 34 V C -0.570 175.543 176.094 0.032 0.000 1.051 34 V CA -0.230 62.193 62.300 0.205 0.000 0.893 34 V CB 1.656 33.773 31.823 0.489 0.000 0.999 34 V HN 0.788 nan 8.190 nan 0.000 0.426 35 I N 3.648 124.189 120.570 -0.049 0.000 2.569 35 I HA 0.680 4.855 4.170 0.009 0.000 0.296 35 I C -0.901 175.131 176.117 -0.142 0.000 1.028 35 I CA -0.306 60.861 61.300 -0.221 0.000 1.082 35 I CB 2.183 40.075 38.000 -0.181 0.000 1.264 35 I HN 0.517 nan 8.210 nan 0.000 0.429 36 D N 2.194 122.470 120.400 -0.207 0.000 2.654 36 D HA 0.211 4.856 4.640 0.009 0.000 0.231 36 D C 0.173 176.349 176.300 -0.207 0.000 1.239 36 D CA -0.375 53.572 54.000 -0.088 0.000 0.790 36 D CB 2.843 43.721 40.800 0.130 0.000 1.480 36 D HN 0.323 nan 8.370 nan 0.000 0.442 37 V N -0.553 119.134 119.914 -0.379 0.000 3.461 37 V HA 0.322 4.448 4.120 0.009 0.000 0.267 37 V C 0.408 176.455 176.094 -0.078 0.000 1.186 37 V CA 0.910 62.905 62.300 -0.509 0.000 1.154 37 V CB -0.220 30.850 31.823 -1.255 0.000 0.802 37 V HN 0.394 nan 8.190 nan 0.000 0.474 38 Q N -1.040 118.791 119.800 0.052 0.000 2.472 38 Q HA 0.490 4.835 4.340 0.009 0.000 0.281 38 Q C -0.117 175.935 176.000 0.087 0.000 0.997 38 Q CA -0.710 55.163 55.803 0.118 0.000 0.828 38 Q CB 2.221 31.047 28.738 0.147 0.000 1.443 38 Q HN 0.110 nan 8.270 nan 0.000 0.390 39 M N 0.154 119.783 119.600 0.047 0.000 2.447 39 M HA 0.117 4.602 4.480 0.009 0.000 0.266 39 M C 0.828 177.118 176.300 -0.017 0.000 1.120 39 M CA 0.885 56.163 55.300 -0.036 0.000 1.166 39 M CB 0.254 32.828 32.600 -0.044 0.000 1.349 39 M HN 0.453 nan 8.290 nan 0.000 0.463 40 V N -0.573 119.343 119.914 0.004 0.000 2.769 40 V HA 0.463 4.589 4.120 0.009 0.000 0.312 40 V C -0.291 175.812 176.094 0.016 0.000 1.061 40 V CA -1.219 61.096 62.300 0.024 0.000 0.931 40 V CB 1.021 32.833 31.823 -0.020 0.000 1.010 40 V HN 0.639 nan 8.190 nan 0.000 0.433 41 H N 2.712 121.818 119.070 0.061 0.000 2.994 41 H HA 0.572 5.133 4.556 0.008 0.000 0.374 41 H C 0.526 175.884 175.328 0.049 0.000 1.305 41 H CA 0.758 56.871 56.048 0.108 0.000 1.431 41 H CB 0.034 29.898 29.762 0.169 0.000 1.399 41 H HN 2.249 nan 8.280 nan 0.000 0.609 42 G N -0.273 108.571 108.800 0.075 0.000 2.661 42 G HA2 -0.109 3.856 3.960 0.009 0.000 0.685 42 G HA3 -0.109 3.856 3.960 0.009 0.000 0.685 42 G C -2.949 171.575 174.900 -0.627 0.000 1.298 42 G CA -0.736 44.098 45.100 -0.443 0.000 0.855 42 G HN 0.825 nan 8.290 nan 0.000 0.560 43 P HA 0.196 nan 4.420 nan 0.000 0.269 43 P C -1.665 175.223 177.300 -0.686 0.000 1.217 43 P CA -0.588 61.867 63.100 -1.075 0.000 0.783 43 P CB 0.587 31.859 31.700 -0.713 0.000 0.898 44 P HA 0.055 nan 4.420 nan 0.000 0.235 44 P C 0.691 177.567 177.300 -0.707 0.000 1.177 44 P CA 0.990 63.608 63.100 -0.802 0.000 0.785 44 P CB 0.045 31.286 31.700 -0.765 0.000 0.885 45 F N -1.865 117.960 119.950 -0.207 0.000 2.727 45 F HA 0.253 4.785 4.527 0.007 0.000 0.302 45 F C 1.334 177.334 175.800 0.333 0.000 1.097 45 F CA -0.584 57.486 58.000 0.118 0.000 1.330 45 F CB -0.915 38.166 39.000 0.135 0.000 1.084 45 F HN -0.280 nan 8.300 nan 0.000 0.578 46 F N -1.635 118.518 119.950 0.337 0.000 2.575 46 F HA -0.380 4.153 4.527 0.010 0.000 0.673 46 F C 1.470 177.450 175.800 0.301 0.000 0.487 46 F CA 1.107 59.286 58.000 0.299 0.000 0.705 46 F CB -1.855 37.331 39.000 0.310 0.000 1.604 46 F HN -0.070 nan 8.300 nan 0.000 0.262 47 S N 0.379 116.394 115.700 0.525 0.000 2.614 47 S HA 0.765 5.241 4.470 0.009 0.000 0.265 47 S C 0.154 174.891 174.600 0.228 0.000 1.303 47 S CA 0.178 58.584 58.200 0.343 0.000 1.000 47 S CB 1.205 64.610 63.200 0.341 0.000 0.935 47 S HN 0.901 nan 8.310 nan 0.000 0.551 48 A N 1.284 124.196 122.820 0.153 0.000 2.806 48 A HA 0.571 4.897 4.320 0.009 0.000 0.310 48 A C -1.479 176.125 177.584 0.034 0.000 1.169 48 A CA -0.788 51.305 52.037 0.093 0.000 0.621 48 A CB -0.140 18.922 19.000 0.104 0.000 1.412 48 A HN 0.706 nan 8.150 nan 0.000 0.576 49 L N 1.141 122.345 121.223 -0.031 0.000 2.628 49 L HA 0.425 4.771 4.340 0.009 0.000 0.274 49 L C 1.296 178.097 176.870 -0.114 0.000 1.209 49 L CA 2.633 57.375 54.840 -0.163 0.000 0.930 49 L CB -0.139 41.760 42.059 -0.267 0.000 1.183 49 L HN 1.952 nan 8.230 nan 0.000 0.492 50 G N 2.051 110.692 108.800 -0.264 0.000 2.481 50 G HA2 0.144 4.110 3.960 0.009 0.000 0.200 50 G HA3 0.144 4.110 3.960 0.009 0.000 0.200 50 G C 0.915 175.785 174.900 -0.050 0.000 1.012 50 G CA 0.092 45.067 45.100 -0.208 0.000 0.676 50 G HN 1.844 nan 8.290 nan 0.000 0.488 51 G N -1.050 107.753 108.800 0.005 0.000 2.741 51 G HA2 0.084 4.049 3.960 0.009 0.000 0.222 51 G HA3 0.084 4.049 3.960 0.009 0.000 0.222 51 G C 0.868 175.820 174.900 0.088 0.000 1.364 51 G CA 0.816 45.950 45.100 0.057 0.000 0.866 51 G HN 1.323 nan 8.290 nan 0.000 0.555 52 T N -0.258 114.362 114.554 0.109 0.000 2.720 52 T HA -0.268 4.087 4.350 0.009 0.000 0.268 52 T C 2.634 177.369 174.700 0.059 0.000 1.037 52 T CA 3.105 65.268 62.100 0.105 0.000 1.144 52 T CB -0.817 68.133 68.868 0.138 0.000 0.864 52 T HN 1.540 nan 8.240 nan 0.000 0.444 53 C N 1.495 120.834 119.300 0.064 0.000 2.398 53 C HA -0.086 4.379 4.460 0.009 0.000 0.276 53 C C 2.669 177.663 174.990 0.006 0.000 1.222 53 C CA 0.753 59.798 59.018 0.044 0.000 1.746 53 C CB -1.340 26.434 27.740 0.057 0.000 2.039 53 C HN 0.371 nan 8.230 nan 0.000 0.470 54 V N 2.338 122.273 119.914 0.036 0.000 2.270 54 V HA -0.145 3.981 4.120 0.009 0.000 0.245 54 V C 2.499 178.567 176.094 -0.044 0.000 1.043 54 V CA 2.524 64.842 62.300 0.030 0.000 1.014 54 V CB -0.721 31.192 31.823 0.149 0.000 0.645 54 V HN 0.622 nan 8.190 nan 0.000 0.447 55 N N 0.453 119.146 118.700 -0.013 0.000 2.336 55 N HA -0.027 4.719 4.740 0.009 0.000 0.177 55 N C 1.025 176.429 175.510 -0.177 0.000 1.018 55 N CA 1.744 54.777 53.050 -0.028 0.000 0.878 55 N CB 0.579 39.155 38.487 0.148 0.000 0.997 55 N HN 0.555 nan 8.380 nan 0.000 0.433 56 V N -3.400 116.381 119.914 -0.220 0.000 3.047 56 V HA 0.667 4.793 4.120 0.009 0.000 0.374 56 V C 0.355 176.251 176.094 -0.330 0.000 1.399 56 V CA -0.369 61.636 62.300 -0.493 0.000 1.251 56 V CB 0.534 32.332 31.823 -0.041 0.000 1.228 56 V HN 0.151 nan 8.190 nan 0.000 0.589 57 G N -0.500 108.149 108.800 -0.251 0.000 3.366 57 G HA2 0.264 4.229 3.960 0.009 0.000 0.179 57 G HA3 0.264 4.229 3.960 0.009 0.000 0.179 57 G C 0.851 175.758 174.900 0.011 0.000 1.143 57 G CA 0.610 45.713 45.100 0.005 0.000 0.810 57 G HN 0.191 nan 8.290 nan 0.000 0.697 58 C N -0.100 119.229 119.300 0.047 0.000 2.336 58 C HA -0.116 4.349 4.460 0.009 0.000 0.272 58 C C 2.937 177.888 174.990 -0.066 0.000 1.160 58 C CA 1.194 60.223 59.018 0.019 0.000 1.783 58 C CB -1.415 26.341 27.740 0.026 0.000 2.050 58 C HN 0.305 nan 8.230 nan 0.000 0.443 59 V N 2.218 122.079 119.914 -0.089 0.000 2.214 59 V HA -0.171 3.955 4.120 0.009 0.000 0.245 59 V C 0.011 176.012 176.094 -0.154 0.000 1.047 59 V CA 2.793 65.018 62.300 -0.125 0.000 0.998 59 V CB -1.990 29.766 31.823 -0.112 0.000 0.633 59 V HN 0.364 nan 8.190 nan 0.000 0.446 60 P HA -0.193 nan 4.420 nan 0.000 0.215 60 P C 1.511 178.798 177.300 -0.020 0.000 1.153 60 P CA 1.808 64.791 63.100 -0.194 0.000 0.853 60 P CB -0.136 31.268 31.700 -0.493 0.000 0.788 61 K N 0.273 120.703 120.400 0.050 0.000 2.148 61 K HA -0.145 4.180 4.320 0.009 0.000 0.204 61 K C 2.002 178.512 176.600 -0.150 0.000 1.050 61 K CA 1.664 57.954 56.287 0.006 0.000 0.942 61 K CB -0.782 31.745 32.500 0.045 0.000 0.724 61 K HN -0.125 nan 8.250 nan 0.000 0.446 62 K N 0.925 121.208 120.400 -0.196 0.000 2.103 62 K HA 0.102 4.427 4.320 0.009 0.000 0.204 62 K C 1.853 178.329 176.600 -0.207 0.000 1.052 62 K CA 1.172 57.277 56.287 -0.303 0.000 0.945 62 K CB -0.240 32.040 32.500 -0.366 0.000 0.722 62 K HN 0.252 nan 8.250 nan 0.000 0.443 63 L N -0.021 121.107 121.223 -0.158 0.000 2.017 63 L HA -0.200 4.145 4.340 0.009 0.000 0.208 63 L C 2.517 179.321 176.870 -0.110 0.000 1.073 63 L CA 1.653 56.419 54.840 -0.122 0.000 0.745 63 L CB -0.480 41.503 42.059 -0.127 0.000 0.894 63 L HN 0.258 nan 8.230 nan 0.000 0.432 64 M N -0.929 118.583 119.600 -0.146 0.000 2.086 64 M HA -0.179 4.306 4.480 0.009 0.000 0.261 64 M C 2.326 178.564 176.300 -0.104 0.000 1.067 64 M CA 1.404 56.600 55.300 -0.174 0.000 1.116 64 M CB -0.489 31.948 32.600 -0.272 0.000 1.348 64 M HN 0.054 nan 8.290 nan 0.000 0.407 65 V N 0.126 119.955 119.914 -0.142 0.000 2.343 65 V HA -0.242 3.883 4.120 0.009 0.000 0.247 65 V C 2.364 178.420 176.094 -0.063 0.000 1.051 65 V CA 2.231 64.472 62.300 -0.098 0.000 1.036 65 V CB -1.059 30.703 31.823 -0.102 0.000 0.654 65 V HN 0.513 nan 8.190 nan 0.000 0.451 66 T N 0.466 114.969 114.554 -0.085 0.000 2.635 66 T HA -0.205 4.151 4.350 0.009 0.000 0.267 66 T C 1.914 176.619 174.700 0.009 0.000 1.040 66 T CA 1.853 63.908 62.100 -0.074 0.000 1.156 66 T CB -0.814 68.024 68.868 -0.050 0.000 0.863 66 T HN 0.637 nan 8.240 nan 0.000 0.430 67 G N 1.096 109.978 108.800 0.138 0.000 2.446 67 G HA2 -0.115 3.851 3.960 0.009 0.000 0.217 67 G HA3 -0.115 3.851 3.960 0.009 0.000 0.217 67 G C 1.848 176.925 174.900 0.295 0.000 1.168 67 G CA 1.036 46.341 45.100 0.342 0.000 0.771 67 G HN 0.612 nan 8.290 nan 0.000 0.551 68 A N -0.396 122.559 122.820 0.224 0.000 1.978 68 A HA -0.098 4.227 4.320 0.009 0.000 0.220 68 A C 2.329 179.883 177.584 -0.051 0.000 1.170 68 A CA 1.978 54.069 52.037 0.090 0.000 0.636 68 A CB -0.354 18.702 19.000 0.094 0.000 0.810 68 A HN 0.342 nan 8.150 nan 0.000 0.448 69 Q N -1.147 118.573 119.800 -0.132 0.000 2.170 69 Q HA -0.181 4.164 4.340 0.009 0.000 0.203 69 Q C 1.678 177.445 176.000 -0.388 0.000 0.976 69 Q CA 1.492 57.109 55.803 -0.310 0.000 0.858 69 Q CB -0.403 28.075 28.738 -0.435 0.000 0.907 69 Q HN 0.876 nan 8.270 nan 0.000 0.433 70 Y N 0.049 120.280 120.300 -0.115 0.000 2.298 70 Y HA -0.262 4.293 4.550 0.008 0.000 0.287 70 Y C 2.452 178.321 175.900 -0.051 0.000 1.164 70 Y CA 1.405 59.480 58.100 -0.043 0.000 1.229 70 Y CB -0.355 38.108 38.460 0.005 0.000 0.977 70 Y HN 0.170 nan 8.280 nan 0.000 0.538 71 M N 0.108 119.718 119.600 0.017 0.000 2.117 71 M HA -0.236 4.250 4.480 0.009 0.000 0.262 71 M C 1.875 178.187 176.300 0.019 0.000 1.065 71 M CA 1.793 57.095 55.300 0.004 0.000 1.114 71 M CB 0.039 32.608 32.600 -0.051 0.000 1.361 71 M HN 0.136 nan 8.290 nan 0.000 0.408 72 E N -0.366 119.796 120.200 -0.063 0.000 2.047 72 E HA -0.208 4.147 4.350 0.009 0.000 0.191 72 E C 1.987 178.615 176.600 0.047 0.000 0.987 72 E CA 1.319 57.691 56.400 -0.047 0.000 0.799 72 E CB -0.810 28.799 29.700 -0.151 0.000 0.752 72 E HN 0.671 nan 8.360 nan 0.000 0.449 73 H N 0.860 119.958 119.070 0.046 0.000 2.353 73 H HA -0.018 4.543 4.556 0.009 0.000 0.300 73 H C 2.422 177.810 175.328 0.099 0.000 1.090 73 H CA 0.798 56.875 56.048 0.048 0.000 1.327 73 H CB -0.451 29.325 29.762 0.024 0.000 1.383 73 H HN 0.086 nan 8.280 nan 0.000 0.508 74 L N -0.016 121.366 121.223 0.264 0.000 2.083 74 L HA -0.147 4.198 4.340 0.009 0.000 0.209 74 L C 2.843 179.868 176.870 0.259 0.000 1.083 74 L CA 1.161 56.166 54.840 0.275 0.000 0.752 74 L CB -0.235 41.979 42.059 0.259 0.000 0.899 74 L HN 0.138 nan 8.230 nan 0.000 0.433 75 R N 0.439 121.051 120.500 0.187 0.000 2.057 75 R HA -0.134 4.211 4.340 0.009 0.000 0.229 75 R C 2.072 178.476 176.300 0.172 0.000 1.136 75 R CA 1.427 57.616 56.100 0.150 0.000 0.952 75 R CB -0.036 30.334 30.300 0.116 0.000 0.848 75 R HN 0.381 nan 8.270 nan 0.000 0.430 76 E N 0.357 120.679 120.200 0.204 0.000 2.268 76 E HA -0.129 4.227 4.350 0.009 0.000 0.195 76 E C 1.861 178.653 176.600 0.320 0.000 0.995 76 E CA 1.169 57.723 56.400 0.255 0.000 0.836 76 E CB 0.052 29.923 29.700 0.286 0.000 0.763 76 E HN 0.435 nan 8.360 nan 0.000 0.491 77 S N 1.407 117.275 115.700 0.280 0.000 2.383 77 S HA -0.223 4.253 4.470 0.009 0.000 0.229 77 S C 2.302 177.164 174.600 0.437 0.000 1.030 77 S CA 0.945 59.338 58.200 0.322 0.000 1.002 77 S CB -0.374 62.946 63.200 0.200 0.000 0.829 77 S HN 0.312 nan 8.310 nan 0.000 0.467 78 A N 2.019 125.018 122.820 0.298 0.000 1.958 78 A HA 0.054 4.379 4.320 0.009 0.000 0.221 78 A C 2.411 180.107 177.584 0.186 0.000 1.178 78 A CA 1.810 53.972 52.037 0.208 0.000 0.642 78 A CB -1.854 17.203 19.000 0.097 0.000 0.816 78 A HN 0.745 nan 8.150 nan 0.000 0.453 79 G N -2.134 106.781 108.800 0.190 0.000 2.470 79 G HA2 -0.050 3.916 3.960 0.009 0.000 0.220 79 G HA3 -0.050 3.916 3.960 0.009 0.000 0.220 79 G C 0.899 175.686 174.900 -0.190 0.000 1.121 79 G CA 0.878 45.970 45.100 -0.012 0.000 0.766 79 G HN 0.488 nan 8.290 nan 0.000 0.553 80 F N -0.000 120.042 119.950 0.154 0.000 2.639 80 F HA 0.411 4.943 4.527 0.009 0.000 0.302 80 F C 1.692 177.542 175.800 0.083 0.000 1.097 80 F CA 0.020 58.110 58.000 0.150 0.000 1.294 80 F CB 0.785 39.929 39.000 0.240 0.000 1.027 80 F HN 0.186 nan 8.300 nan 0.000 0.550 81 G N -0.894 108.004 108.800 0.162 0.000 2.134 81 G HA2 -0.276 3.690 3.960 0.009 0.000 0.209 81 G HA3 -0.276 3.690 3.960 0.009 0.000 0.209 81 G C -0.415 174.433 174.900 -0.087 0.000 0.993 81 G CA -0.788 44.303 45.100 -0.016 0.000 0.669 81 G HN 0.247 nan 8.290 nan 0.000 0.519 82 W N 1.674 123.054 121.300 0.133 0.000 2.335 82 W HA 0.621 5.287 4.660 0.009 0.000 0.307 82 W C 0.488 177.085 176.519 0.128 0.000 1.117 82 W CA -0.536 56.899 57.345 0.150 0.000 1.228 82 W CB 0.754 30.326 29.460 0.187 0.000 1.240 82 W HN 0.372 nan 8.180 nan 0.000 0.468 83 E N 3.191 123.574 120.200 0.305 0.000 2.312 83 E HA 0.836 5.191 4.350 0.009 0.000 0.267 83 E C -0.817 175.961 176.600 0.296 0.000 0.894 83 E CA -1.068 55.424 56.400 0.154 0.000 0.773 83 E CB 2.171 31.898 29.700 0.044 0.000 1.241 83 E HN 0.295 nan 8.360 nan 0.000 0.432 84 F N -1.840 118.177 119.950 0.110 0.000 2.926 84 F HA 0.395 4.927 4.527 0.009 0.000 0.321 84 F C -1.367 174.473 175.800 0.067 0.000 1.168 84 F CA -1.459 56.595 58.000 0.090 0.000 0.890 84 F CB 0.819 39.880 39.000 0.101 0.000 1.357 84 F HN 0.301 nan 8.300 nan 0.000 0.468 85 D N 1.436 122.007 120.400 0.284 0.000 2.470 85 D HA 0.222 4.867 4.640 0.009 0.000 0.226 85 D C 1.090 177.470 176.300 0.134 0.000 1.196 85 D CA 0.023 54.100 54.000 0.129 0.000 0.979 85 D CB 0.451 41.330 40.800 0.132 0.000 1.059 85 D HN 0.584 nan 8.370 nan 0.000 0.515 86 R N 0.866 121.297 120.500 -0.115 0.000 2.185 86 R HA -0.165 4.180 4.340 0.009 0.000 0.247 86 R C 1.861 178.198 176.300 0.062 0.000 1.159 86 R CA 1.714 57.766 56.100 -0.080 0.000 0.988 86 R CB -0.679 29.485 30.300 -0.225 0.000 0.871 86 R HN 0.458 nan 8.270 nan 0.000 0.458 87 T N -1.756 112.828 114.554 0.049 0.000 3.072 87 T HA -0.058 4.297 4.350 0.009 0.000 0.266 87 T C 1.703 176.451 174.700 0.080 0.000 1.127 87 T CA 1.319 63.452 62.100 0.055 0.000 1.107 87 T CB -0.186 68.704 68.868 0.036 0.000 0.910 87 T HN 0.356 nan 8.240 nan 0.000 0.513 88 T N -0.637 113.988 114.554 0.118 0.000 3.086 88 T HA 0.365 4.720 4.350 0.009 0.000 0.250 88 T C 0.372 175.146 174.700 0.122 0.000 1.074 88 T CA -0.634 61.534 62.100 0.112 0.000 0.988 88 T CB -0.303 68.635 68.868 0.117 0.000 0.988 88 T HN 0.262 nan 8.240 nan 0.000 0.530 89 L N 3.836 125.152 121.223 0.156 0.000 2.369 89 L HA 0.462 4.807 4.340 0.009 0.000 0.279 89 L C -0.074 176.854 176.870 0.096 0.000 1.108 89 L CA -0.307 54.624 54.840 0.151 0.000 0.852 89 L CB -0.202 41.992 42.059 0.225 0.000 1.169 89 L HN 0.365 nan 8.230 nan 0.000 0.452 90 R N 4.210 124.755 120.500 0.075 0.000 2.771 90 R HA 0.915 5.261 4.340 0.009 0.000 0.274 90 R C -1.282 175.064 176.300 0.076 0.000 0.987 90 R CA -0.807 55.337 56.100 0.073 0.000 0.908 90 R CB 1.217 31.562 30.300 0.076 0.000 1.213 90 R HN 0.570 nan 8.270 nan 0.000 0.468 91 A N 1.240 124.122 122.820 0.104 0.000 2.288 91 A HA 0.404 4.729 4.320 0.009 0.000 0.320 91 A C -0.678 177.081 177.584 0.292 0.000 1.217 91 A CA -0.666 51.473 52.037 0.171 0.000 0.840 91 A CB 0.810 19.854 19.000 0.072 0.000 1.179 91 A HN 0.626 nan 8.150 nan 0.000 0.504 92 E N 3.078 123.448 120.200 0.284 0.000 2.079 92 E HA 0.002 4.357 4.350 0.009 0.000 0.252 92 E C 0.633 177.388 176.600 0.258 0.000 0.992 92 E CA -0.477 56.067 56.400 0.240 0.000 0.829 92 E CB 0.257 30.038 29.700 0.134 0.000 1.158 92 E HN 0.940 nan 8.360 nan 0.000 0.435 93 W N 4.121 125.499 121.300 0.130 0.000 2.305 93 W HA -0.294 4.372 4.660 0.010 0.000 0.308 93 W C 1.167 177.656 176.519 -0.049 0.000 1.226 93 W CA 1.463 58.783 57.345 -0.042 0.000 1.253 93 W CB 0.201 29.673 29.460 0.020 0.000 1.146 93 W HN 0.293 nan 8.180 nan 0.000 0.507 94 K N 1.078 121.570 120.400 0.152 0.000 2.147 94 K HA -0.188 4.137 4.320 0.009 0.000 0.205 94 K C 1.835 178.399 176.600 -0.059 0.000 1.049 94 K CA 1.569 57.883 56.287 0.045 0.000 0.936 94 K CB -1.051 31.525 32.500 0.127 0.000 0.722 94 K HN 0.149 nan 8.250 nan 0.000 0.446 95 N N 0.154 118.827 118.700 -0.045 0.000 2.109 95 N HA -0.144 4.602 4.740 0.009 0.000 0.188 95 N C 1.709 177.132 175.510 -0.144 0.000 1.034 95 N CA 1.134 54.148 53.050 -0.060 0.000 0.846 95 N CB -0.123 38.353 38.487 -0.017 0.000 1.010 95 N HN 0.127 nan 8.380 nan 0.000 0.425 96 L N 1.716 122.799 121.223 -0.233 0.000 2.043 96 L HA -0.161 4.185 4.340 0.009 0.000 0.212 96 L C 2.076 178.704 176.870 -0.402 0.000 1.075 96 L CA 1.444 56.071 54.840 -0.354 0.000 0.752 96 L CB -0.536 41.150 42.059 -0.622 0.000 0.891 96 L HN 0.166 nan 8.230 nan 0.000 0.432 97 I N -0.307 119.964 120.570 -0.498 0.000 2.315 97 I HA -0.190 3.985 4.170 0.009 0.000 0.248 97 I C 2.665 178.677 176.117 -0.176 0.000 1.117 97 I CA 1.326 62.394 61.300 -0.386 0.000 1.404 97 I CB -2.003 35.764 38.000 -0.389 0.000 1.071 97 I HN 0.370 nan 8.210 nan 0.000 0.419 98 A N 1.318 124.060 122.820 -0.131 0.000 1.858 98 A HA -0.175 4.150 4.320 0.009 0.000 0.216 98 A C 2.450 179.996 177.584 -0.064 0.000 1.190 98 A CA 2.574 54.577 52.037 -0.057 0.000 0.617 98 A CB -1.154 17.824 19.000 -0.036 0.000 0.827 98 A HN 0.333 nan 8.150 nan 0.000 0.443 99 V N -1.755 118.105 119.914 -0.091 0.000 2.515 99 V HA -0.166 3.959 4.120 0.009 0.000 0.250 99 V C 2.173 178.204 176.094 -0.105 0.000 1.058 99 V CA 2.398 64.648 62.300 -0.084 0.000 1.064 99 V CB -0.773 31.000 31.823 -0.083 0.000 0.675 99 V HN 0.489 nan 8.190 nan 0.000 0.461 100 K N 0.866 121.179 120.400 -0.145 0.000 2.032 100 K HA -0.253 4.072 4.320 0.009 0.000 0.209 100 K C 1.858 178.355 176.600 -0.171 0.000 1.048 100 K CA 2.426 58.609 56.287 -0.173 0.000 0.927 100 K CB -0.700 31.671 32.500 -0.214 0.000 0.712 100 K HN 0.591 nan 8.250 nan 0.000 0.441 101 D N 0.717 121.053 120.400 -0.107 0.000 2.144 101 D HA -0.163 4.483 4.640 0.009 0.000 0.199 101 D C 1.922 178.226 176.300 0.007 0.000 0.984 101 D CA 1.110 55.096 54.000 -0.023 0.000 0.834 101 D CB -0.149 40.777 40.800 0.209 0.000 0.955 101 D HN 0.402 nan 8.370 nan 0.000 0.465 102 E N 0.510 120.705 120.200 -0.009 0.000 2.051 102 E HA -0.114 4.241 4.350 0.009 0.000 0.192 102 E C 2.011 178.587 176.600 -0.041 0.000 0.991 102 E CA 1.262 57.658 56.400 -0.007 0.000 0.799 102 E CB -0.108 29.580 29.700 -0.020 0.000 0.748 102 E HN 0.196 nan 8.360 nan 0.000 0.449 103 A N -0.006 122.766 122.820 -0.079 0.000 1.877 103 A HA -0.169 4.156 4.320 0.009 0.000 0.216 103 A C 2.446 179.962 177.584 -0.114 0.000 1.186 103 A CA 1.655 53.633 52.037 -0.097 0.000 0.620 103 A CB -0.804 18.129 19.000 -0.112 0.000 0.822 103 A HN 0.210 nan 8.150 nan 0.000 0.443 104 V N -0.371 119.440 119.914 -0.171 0.000 2.295 104 V HA -0.229 3.897 4.120 0.009 0.000 0.246 104 V C 2.483 178.534 176.094 -0.072 0.000 1.049 104 V CA 1.927 64.103 62.300 -0.208 0.000 1.024 104 V CB -0.819 30.722 31.823 -0.470 0.000 0.648 104 V HN 0.560 nan 8.190 nan 0.000 0.447 105 L N 0.849 122.080 121.223 0.014 0.000 2.013 105 L HA -0.233 4.112 4.340 0.009 0.000 0.212 105 L C 2.169 179.061 176.870 0.036 0.000 1.073 105 L CA 2.147 57.064 54.840 0.129 0.000 0.753 105 L CB -1.119 41.030 42.059 0.151 0.000 0.890 105 L HN 0.401 nan 8.230 nan 0.000 0.432 106 N N -0.708 117.984 118.700 -0.013 0.000 2.149 106 N HA -0.207 4.538 4.740 0.009 0.000 0.188 106 N C 1.865 177.324 175.510 -0.086 0.000 1.019 106 N CA 1.645 54.667 53.050 -0.046 0.000 0.857 106 N CB -0.160 38.291 38.487 -0.059 0.000 0.997 106 N HN 0.432 nan 8.380 nan 0.000 0.426 107 I N 1.054 121.562 120.570 -0.104 0.000 2.333 107 I HA -0.181 3.995 4.170 0.009 0.000 0.246 107 I C 1.598 177.627 176.117 -0.147 0.000 1.106 107 I CA 0.954 62.132 61.300 -0.204 0.000 1.411 107 I CB -0.343 37.542 38.000 -0.193 0.000 1.082 107 I HN 0.126 nan 8.210 nan 0.000 0.420 108 N N 1.025 119.742 118.700 0.028 0.000 2.104 108 N HA -0.206 4.539 4.740 0.009 0.000 0.190 108 N C 1.804 177.350 175.510 0.060 0.000 1.024 108 N CA 1.209 54.334 53.050 0.125 0.000 0.853 108 N CB -0.031 38.526 38.487 0.117 0.000 1.008 108 N HN 0.287 nan 8.380 nan 0.000 0.424 109 K N 0.284 120.687 120.400 0.005 0.000 2.057 109 K HA -0.041 4.284 4.320 0.009 0.000 0.207 109 K C 2.224 178.809 176.600 -0.025 0.000 1.049 109 K CA 0.868 57.149 56.287 -0.010 0.000 0.931 109 K CB -0.188 32.303 32.500 -0.015 0.000 0.714 109 K HN -0.002 nan 8.250 nan 0.000 0.440 110 S N -0.156 115.489 115.700 -0.091 0.000 2.400 110 S HA -0.140 4.335 4.470 0.009 0.000 0.232 110 S C 1.732 176.281 174.600 -0.084 0.000 1.025 110 S CA 1.097 59.215 58.200 -0.136 0.000 0.993 110 S CB -0.205 62.839 63.200 -0.259 0.000 0.808 110 S HN 0.325 nan 8.310 nan 0.000 0.478 111 Y N 0.835 121.126 120.300 -0.015 0.000 2.163 111 Y HA -0.123 4.431 4.550 0.006 0.000 0.288 111 Y C 2.605 178.555 175.900 0.083 0.000 1.136 111 Y CA 1.015 59.130 58.100 0.025 0.000 1.147 111 Y CB -0.218 38.237 38.460 -0.007 0.000 0.987 111 Y HN 0.296 nan 8.280 nan 0.000 0.509 112 D N 0.497 120.979 120.400 0.137 0.000 2.092 112 D HA -0.243 4.403 4.640 0.009 0.000 0.193 112 D C 2.028 178.405 176.300 0.128 0.000 0.994 112 D CA 1.627 55.648 54.000 0.035 0.000 0.828 112 D CB -0.315 40.462 40.800 -0.039 0.000 0.963 112 D HN 0.440 nan 8.370 nan 0.000 0.450 113 E N 0.128 120.383 120.200 0.091 0.000 2.097 113 E HA -0.260 4.096 4.350 0.009 0.000 0.196 113 E C 2.233 178.907 176.600 0.124 0.000 1.000 113 E CA 1.144 57.593 56.400 0.081 0.000 0.804 113 E CB -0.473 29.248 29.700 0.035 0.000 0.740 113 E HN 0.421 nan 8.360 nan 0.000 0.454 114 M N -0.241 119.450 119.600 0.153 0.000 2.108 114 M HA -0.185 4.300 4.480 0.009 0.000 0.261 114 M C 1.835 178.238 176.300 0.172 0.000 1.066 114 M CA 1.641 57.035 55.300 0.157 0.000 1.107 114 M CB -0.226 32.461 32.600 0.146 0.000 1.356 114 M HN 0.109 nan 8.290 nan 0.000 0.406 115 F N 0.489 120.500 119.950 0.101 0.000 2.171 115 F HA -0.140 4.390 4.527 0.003 0.000 0.300 115 F C 2.468 178.316 175.800 0.081 0.000 1.090 115 F CA 1.563 59.623 58.000 0.101 0.000 1.293 115 F CB -0.493 38.548 39.000 0.069 0.000 1.013 115 F HN 0.141 nan 8.300 nan 0.000 0.486 116 R N 0.336 120.972 120.500 0.227 0.000 2.070 116 R HA -0.153 4.192 4.340 0.009 0.000 0.232 116 R C 1.547 177.907 176.300 0.100 0.000 1.138 116 R CA 1.748 57.930 56.100 0.137 0.000 0.936 116 R CB -0.647 29.711 30.300 0.098 0.000 0.839 116 R HN 0.211 nan 8.270 nan 0.000 0.429 117 D N -0.107 120.349 120.400 0.093 0.000 2.378 117 D HA -0.034 4.611 4.640 0.009 0.000 0.227 117 D C 0.005 176.345 176.300 0.066 0.000 1.012 117 D CA 0.830 54.874 54.000 0.073 0.000 0.905 117 D CB 0.077 40.923 40.800 0.076 0.000 0.895 117 D HN 0.111 nan 8.370 nan 0.000 0.532 118 T N 1.301 115.892 114.554 0.062 0.000 2.772 118 T HA 0.128 4.484 4.350 0.009 0.000 0.288 118 T C 0.039 174.726 174.700 -0.021 0.000 0.994 118 T CA -0.654 61.447 62.100 0.002 0.000 0.951 118 T CB 2.316 71.176 68.868 -0.012 0.000 0.933 118 T HN -0.117 nan 8.240 nan 0.000 0.447 119 E N 1.609 121.784 120.200 -0.041 0.000 2.316 119 E HA 0.380 4.735 4.350 0.009 0.000 0.275 119 E C 1.136 177.710 176.600 -0.044 0.000 1.029 119 E CA 0.638 57.023 56.400 -0.025 0.000 0.871 119 E CB 1.006 30.689 29.700 -0.029 0.000 1.022 119 E HN 1.036 nan 8.360 nan 0.000 0.418 120 G N 3.307 112.112 108.800 0.009 0.000 2.175 120 G HA2 -0.251 3.715 3.960 0.009 0.000 0.244 120 G HA3 -0.251 3.715 3.960 0.009 0.000 0.244 120 G C -0.275 174.667 174.900 0.070 0.000 0.982 120 G CA 0.136 45.254 45.100 0.030 0.000 0.641 120 G HN 0.401 nan 8.290 nan 0.000 0.527 121 L N 1.315 122.567 121.223 0.049 0.000 2.319 121 L HA 0.774 5.119 4.340 0.009 0.000 0.281 121 L C -0.261 176.746 176.870 0.228 0.000 1.005 121 L CA -0.901 53.971 54.840 0.054 0.000 0.828 121 L CB 1.533 43.483 42.059 -0.182 0.000 1.227 121 L HN 0.250 nan 8.230 nan 0.000 0.415 122 E N 3.136 123.545 120.200 0.348 0.000 2.222 122 E HA 0.356 4.711 4.350 0.009 0.000 0.267 122 E C -1.723 175.057 176.600 0.300 0.000 0.884 122 E CA -0.679 55.900 56.400 0.298 0.000 0.764 122 E CB 2.312 32.132 29.700 0.200 0.000 1.169 122 E HN 0.389 nan 8.360 nan 0.000 0.413 123 F N 3.380 123.251 119.950 -0.132 0.000 2.443 123 F HA 0.525 5.057 4.527 0.007 0.000 0.335 123 F C -1.459 174.004 175.800 -0.562 0.000 1.104 123 F CA -0.708 57.032 58.000 -0.433 0.000 1.013 123 F CB 0.544 38.970 39.000 -0.957 0.000 1.136 123 F HN 0.323 nan 8.300 nan 0.000 0.470 124 F N 6.942 126.218 119.950 -1.123 0.000 2.507 124 F HA 0.432 4.969 4.527 0.017 0.000 0.328 124 F C -0.759 174.411 175.800 -1.050 0.000 1.136 124 F CA -0.869 56.660 58.000 -0.784 0.000 0.930 124 F CB 1.635 40.384 39.000 -0.419 0.000 1.166 124 F HN 0.311 nan 8.300 nan 0.000 0.436 125 L N 3.768 124.703 121.223 -0.480 0.000 2.290 125 L HA 0.837 5.182 4.340 0.009 0.000 0.284 125 L C 0.213 176.999 176.870 -0.140 0.000 1.078 125 L CA 0.688 55.366 54.840 -0.269 0.000 0.815 125 L CB 0.290 42.341 42.059 -0.013 0.000 1.162 125 L HN 0.806 nan 8.230 nan 0.000 0.435 126 G N 2.891 111.575 108.800 -0.193 0.000 2.369 126 G HA2 -0.026 3.939 3.960 0.009 0.000 0.293 126 G HA3 -0.026 3.939 3.960 0.009 0.000 0.293 126 G C -2.120 172.600 174.900 -0.300 0.000 1.301 126 G CA -0.954 44.065 45.100 -0.136 0.000 0.913 126 G HN 0.493 nan 8.290 nan 0.000 0.540 127 W N 0.740 121.961 121.300 -0.132 0.000 2.338 127 W HA 0.578 5.245 4.660 0.010 0.000 0.307 127 W C 0.772 177.216 176.519 -0.126 0.000 1.167 127 W CA 0.622 57.876 57.345 -0.152 0.000 1.208 127 W CB 1.747 31.103 29.460 -0.174 0.000 1.228 127 W HN 0.846 nan 8.180 nan 0.000 0.499 128 G N 1.888 110.706 108.800 0.031 0.000 2.371 128 G HA2 0.674 4.639 3.960 0.009 0.000 0.326 128 G HA3 0.674 4.639 3.960 0.009 0.000 0.326 128 G C -0.861 174.050 174.900 0.019 0.000 1.127 128 G CA -0.607 44.485 45.100 -0.014 0.000 0.885 128 G HN 0.443 nan 8.290 nan 0.000 0.477 129 S N 0.267 115.963 115.700 -0.007 0.000 2.565 129 S HA 0.568 5.043 4.470 0.009 0.000 0.269 129 S C -1.343 173.243 174.600 -0.023 0.000 1.153 129 S CA -0.895 57.301 58.200 -0.007 0.000 0.835 129 S CB 1.414 64.614 63.200 -0.001 0.000 1.122 129 S HN 0.410 nan 8.310 nan 0.000 0.462 130 L N 1.883 123.093 121.223 -0.022 0.000 2.326 130 L HA 0.551 4.897 4.340 0.009 0.000 0.278 130 L C 1.522 178.376 176.870 -0.026 0.000 1.092 130 L CA 0.156 54.980 54.840 -0.027 0.000 0.810 130 L CB 0.771 42.815 42.059 -0.026 0.000 1.153 130 L HN 1.072 nan 8.230 nan 0.000 0.439 131 E N 1.039 121.222 120.200 -0.028 0.000 2.132 131 E HA 0.079 4.435 4.350 0.009 0.000 0.193 131 E C 0.256 176.840 176.600 -0.025 0.000 0.951 131 E CA 0.656 57.040 56.400 -0.026 0.000 0.843 131 E CB 0.545 30.230 29.700 -0.025 0.000 0.807 131 E HN 0.747 nan 8.360 nan 0.000 0.467 132 S N -1.077 114.607 115.700 -0.027 0.000 2.840 132 S HA 0.235 4.710 4.470 0.009 0.000 0.307 132 S C 0.246 174.825 174.600 -0.034 0.000 1.180 132 S CA -0.563 57.620 58.200 -0.028 0.000 0.846 132 S CB 0.896 64.080 63.200 -0.026 0.000 1.233 132 S HN 0.219 nan 8.310 nan 0.000 0.548 133 K N 0.045 120.421 120.400 -0.040 0.000 2.525 133 K HA 0.098 4.423 4.320 0.009 0.000 0.192 133 K C 0.623 177.191 176.600 -0.054 0.000 1.029 133 K CA 1.161 57.417 56.287 -0.052 0.000 1.029 133 K CB -0.878 31.586 32.500 -0.060 0.000 0.814 133 K HN 0.748 nan 8.250 nan 0.000 0.503 134 N N -0.516 118.161 118.700 -0.039 0.000 2.232 134 N HA 0.105 4.850 4.740 0.009 0.000 0.240 134 N C -1.183 174.319 175.510 -0.014 0.000 1.307 134 N CA -0.634 52.397 53.050 -0.030 0.000 0.859 134 N CB 1.285 39.750 38.487 -0.036 0.000 1.260 134 N HN -0.111 nan 8.380 nan 0.000 0.501 135 V N 1.488 121.390 119.914 -0.020 0.000 2.569 135 V HA 0.412 4.537 4.120 0.009 0.000 0.301 135 V C -0.593 175.482 176.094 -0.032 0.000 1.044 135 V CA -0.716 61.572 62.300 -0.020 0.000 0.874 135 V CB 1.910 33.721 31.823 -0.021 0.000 1.002 135 V HN -0.008 nan 8.190 nan 0.000 0.424 136 V N 4.529 124.416 119.914 -0.044 0.000 2.495 136 V HA 0.508 4.634 4.120 0.009 0.000 0.298 136 V C -0.233 175.809 176.094 -0.086 0.000 1.031 136 V CA -0.782 61.479 62.300 -0.065 0.000 0.871 136 V CB 2.050 33.822 31.823 -0.085 0.000 0.988 136 V HN 0.948 nan 8.190 nan 0.000 0.432 137 N N 2.016 120.673 118.700 -0.071 0.000 2.362 137 N HA 0.656 5.401 4.740 0.009 0.000 0.298 137 N C -1.114 174.354 175.510 -0.071 0.000 1.048 137 N CA -0.628 52.380 53.050 -0.070 0.000 0.858 137 N CB 2.385 40.848 38.487 -0.040 0.000 1.218 137 N HN 0.467 nan 8.380 nan 0.000 0.488 138 V N 2.086 121.949 119.914 -0.084 0.000 2.347 138 V HA 0.445 4.570 4.120 0.009 0.000 0.280 138 V C 0.296 176.389 176.094 -0.002 0.000 1.021 138 V CA -0.584 61.680 62.300 -0.059 0.000 0.847 138 V CB 0.590 32.352 31.823 -0.101 0.000 0.990 138 V HN 0.617 nan 8.190 nan 0.000 0.444 139 R N 2.466 122.995 120.500 0.048 0.000 2.828 139 R HA 0.471 4.817 4.340 0.009 0.000 0.264 139 R C 0.668 177.040 176.300 0.120 0.000 1.022 139 R CA -0.788 55.346 56.100 0.058 0.000 1.021 139 R CB 1.905 32.224 30.300 0.031 0.000 1.163 139 R HN 0.717 nan 8.270 nan 0.000 0.494 140 E N 0.257 120.510 120.200 0.089 0.000 2.358 140 E HA -0.041 4.314 4.350 0.009 0.000 0.195 140 E C 0.546 177.242 176.600 0.160 0.000 1.010 140 E CA 0.604 57.083 56.400 0.131 0.000 0.856 140 E CB 0.298 30.048 29.700 0.084 0.000 0.795 140 E HN 0.506 nan 8.360 nan 0.000 0.504 141 S N -1.104 114.584 115.700 -0.020 0.000 2.720 141 S HA 0.599 5.075 4.470 0.009 0.000 0.287 141 S C 0.584 174.671 174.600 -0.855 0.000 1.168 141 S CA -0.292 57.665 58.200 -0.405 0.000 0.832 141 S CB 1.571 64.616 63.200 -0.259 0.000 1.166 141 S HN -0.026 nan 8.310 nan 0.000 0.493 142 A N -0.031 121.964 122.820 -1.375 0.000 2.168 142 A HA 0.205 4.530 4.320 0.009 0.000 0.215 142 A C 0.621 177.907 177.584 -0.496 0.000 1.152 142 A CA 0.948 52.300 52.037 -1.143 0.000 0.716 142 A CB -1.046 17.133 19.000 -1.368 0.000 0.794 142 A HN 0.820 nan 8.150 nan 0.000 0.465 143 D N 0.125 120.298 120.400 -0.379 0.000 2.343 143 D HA 0.205 4.851 4.640 0.009 0.000 0.255 143 D C -1.457 174.753 176.300 -0.149 0.000 1.187 143 D CA -2.012 51.858 54.000 -0.216 0.000 0.875 143 D CB 1.096 41.796 40.800 -0.168 0.000 1.136 143 D HN 0.053 nan 8.370 nan 0.000 0.469 144 P HA -0.088 nan 4.420 nan 0.000 0.231 144 P C 0.465 177.730 177.300 -0.058 0.000 1.158 144 P CA 0.552 63.608 63.100 -0.073 0.000 0.763 144 P CB 0.244 31.908 31.700 -0.061 0.000 0.805 145 A N 0.082 122.864 122.820 -0.063 0.000 1.997 145 A HA 0.100 4.425 4.320 0.009 0.000 0.212 145 A C 1.359 178.917 177.584 -0.043 0.000 1.178 145 A CA 0.360 52.368 52.037 -0.047 0.000 0.698 145 A CB -1.002 17.970 19.000 -0.046 0.000 0.842 145 A HN 0.338 nan 8.150 nan 0.000 0.458 146 S N 0.245 115.912 115.700 -0.056 0.000 2.553 146 S HA 0.350 4.826 4.470 0.009 0.000 0.271 146 S C 0.583 175.169 174.600 -0.023 0.000 1.362 146 S CA -0.270 57.905 58.200 -0.043 0.000 1.010 146 S CB 0.214 63.379 63.200 -0.059 0.000 0.865 146 S HN 1.319 nan 8.310 nan 0.000 0.543 147 A N 1.776 124.590 122.820 -0.009 0.000 2.545 147 A HA 0.385 4.710 4.320 0.009 0.000 0.253 147 A C 0.325 177.913 177.584 0.006 0.000 1.074 147 A CA -0.535 51.502 52.037 0.000 0.000 0.760 147 A CB -0.487 18.518 19.000 0.008 0.000 1.005 147 A HN 0.868 nan 8.150 nan 0.000 0.506 148 V N 3.802 123.717 119.914 0.001 0.000 2.655 148 V HA 0.056 4.181 4.120 0.009 0.000 0.300 148 V C 1.276 177.376 176.094 0.010 0.000 1.044 148 V CA 1.082 63.382 62.300 0.000 0.000 1.095 148 V CB 0.999 32.818 31.823 -0.007 0.000 0.952 148 V HN 1.041 nan 8.190 nan 0.000 0.485 149 K N 2.586 122.993 120.400 0.013 0.000 2.438 149 K HA 0.551 4.876 4.320 0.009 0.000 0.206 149 K C -0.077 176.539 176.600 0.027 0.000 1.081 149 K CA -0.324 55.979 56.287 0.028 0.000 1.053 149 K CB 1.221 33.747 32.500 0.042 0.000 0.908 149 K HN 0.516 nan 8.250 nan 0.000 0.556 150 E N 0.901 121.097 120.200 -0.007 0.000 2.478 150 E HA 0.269 4.625 4.350 0.009 0.000 0.293 150 E C -1.983 174.569 176.600 -0.079 0.000 1.011 150 E CA -0.382 55.995 56.400 -0.039 0.000 0.834 150 E CB 1.760 31.414 29.700 -0.077 0.000 1.226 150 E HN 0.185 nan 8.360 nan 0.000 0.419 151 R N 3.820 124.280 120.500 -0.066 0.000 2.388 151 R HA 0.541 4.886 4.340 0.009 0.000 0.314 151 R C -1.046 175.217 176.300 -0.061 0.000 0.959 151 R CA -0.492 55.573 56.100 -0.059 0.000 0.851 151 R CB 0.617 30.901 30.300 -0.026 0.000 1.168 151 R HN 0.452 nan 8.270 nan 0.000 0.472 152 L N 4.072 125.241 121.223 -0.089 0.000 2.305 152 L HA 0.445 4.790 4.340 0.009 0.000 0.284 152 L C -0.090 176.797 176.870 0.029 0.000 1.013 152 L CA -0.655 54.165 54.840 -0.034 0.000 0.819 152 L CB 1.800 43.746 42.059 -0.187 0.000 1.227 152 L HN 0.471 nan 8.230 nan 0.000 0.417 153 E N 2.175 122.430 120.200 0.091 0.000 2.216 153 E HA 0.535 4.890 4.350 0.009 0.000 0.279 153 E C -0.494 176.186 176.600 0.132 0.000 0.997 153 E CA -0.323 56.120 56.400 0.071 0.000 0.817 153 E CB 2.551 32.274 29.700 0.038 0.000 1.096 153 E HN 0.490 nan 8.360 nan 0.000 0.393 154 T N 0.417 115.030 114.554 0.098 0.000 2.802 154 T HA 0.088 4.443 4.350 0.009 0.000 0.311 154 T C 0.085 174.826 174.700 0.069 0.000 1.405 154 T CA -0.557 61.627 62.100 0.139 0.000 1.016 154 T CB 1.849 70.822 68.868 0.174 0.000 1.352 154 T HN 0.592 nan 8.240 nan 0.000 0.498 155 E N -0.038 120.211 120.200 0.081 0.000 2.276 155 E HA 0.091 4.446 4.350 0.009 0.000 0.193 155 E C -0.083 176.322 176.600 -0.326 0.000 0.983 155 E CA 0.210 56.547 56.400 -0.104 0.000 0.861 155 E CB 0.273 29.927 29.700 -0.075 0.000 0.817 155 E HN 0.616 nan 8.360 nan 0.000 0.485 156 H N -0.692 118.481 119.070 0.172 0.000 2.851 156 H HA 0.439 5.000 4.556 0.008 0.000 0.372 156 H C -0.830 174.599 175.328 0.168 0.000 1.158 156 H CA -0.716 55.453 56.048 0.201 0.000 1.159 156 H CB 1.785 31.777 29.762 0.383 0.000 1.757 156 H HN -0.025 nan 8.280 nan 0.000 0.546 157 I N 2.677 123.375 120.570 0.214 0.000 2.533 157 I HA 0.122 4.297 4.170 0.009 0.000 0.290 157 I C -1.091 175.136 176.117 0.183 0.000 1.056 157 I CA -0.815 60.567 61.300 0.138 0.000 1.057 157 I CB 2.637 40.651 38.000 0.024 0.000 1.240 157 I HN 0.150 nan 8.210 nan 0.000 0.423 158 L N 7.511 128.851 121.223 0.195 0.000 2.333 158 L HA 0.573 4.918 4.340 0.009 0.000 0.280 158 L C -1.203 175.740 176.870 0.121 0.000 1.004 158 L CA -0.285 54.683 54.840 0.212 0.000 0.820 158 L CB 1.362 43.551 42.059 0.216 0.000 1.247 158 L HN 0.415 nan 8.230 nan 0.000 0.416 159 L N 5.999 127.285 121.223 0.105 0.000 2.264 159 L HA 0.705 5.050 4.340 0.009 0.000 0.289 159 L C 0.385 177.303 176.870 0.080 0.000 1.044 159 L CA -0.303 54.579 54.840 0.071 0.000 0.807 159 L CB 1.342 43.432 42.059 0.052 0.000 1.192 159 L HN 0.856 nan 8.230 nan 0.000 0.425 160 A N 1.094 123.956 122.820 0.070 0.000 2.897 160 A HA 0.214 4.539 4.320 0.009 0.000 0.230 160 A C 1.004 178.627 177.584 0.066 0.000 0.896 160 A CA -0.195 51.887 52.037 0.076 0.000 1.114 160 A CB 0.106 19.156 19.000 0.083 0.000 1.230 160 A HN 0.688 nan 8.150 nan 0.000 0.481 161 S N -0.611 115.123 115.700 0.058 0.000 2.555 161 S HA 0.372 4.847 4.470 0.009 0.000 0.230 161 S C 1.401 176.052 174.600 0.085 0.000 0.978 161 S CA 0.841 59.072 58.200 0.051 0.000 0.934 161 S CB -0.523 62.699 63.200 0.036 0.000 0.766 161 S HN 2.245 nan 8.310 nan 0.000 0.533 162 G N 1.370 110.232 108.800 0.103 0.000 2.645 162 G HA2 -0.152 3.813 3.960 0.009 0.000 0.239 162 G HA3 -0.152 3.813 3.960 0.009 0.000 0.239 162 G C -0.137 174.862 174.900 0.166 0.000 1.331 162 G CA -0.165 45.017 45.100 0.137 0.000 0.890 162 G HN 1.467 nan 8.290 nan 0.000 0.572 163 S N -1.310 114.518 115.700 0.213 0.000 2.759 163 S HA 0.851 5.326 4.470 0.009 0.000 0.310 163 S C -0.591 174.254 174.600 0.409 0.000 1.123 163 S CA 0.005 58.357 58.200 0.253 0.000 0.959 163 S CB 2.643 65.963 63.200 0.199 0.000 1.172 163 S HN 1.561 nan 8.310 nan 0.000 0.539 164 W N 0.523 121.891 121.300 0.113 0.000 3.167 164 W HA 0.416 5.081 4.660 0.007 0.000 0.324 164 W C -3.259 173.329 176.519 0.115 0.000 1.230 164 W CA -2.346 55.073 57.345 0.122 0.000 1.184 164 W CB 1.738 31.279 29.460 0.134 0.000 1.414 164 W HN 0.478 nan 8.180 nan 0.000 0.551 165 P HA -0.050 nan 4.420 nan 0.000 0.267 165 P C -0.972 176.385 177.300 0.095 0.000 1.200 165 P CA 0.711 63.745 63.100 -0.110 0.000 0.772 165 P CB 0.356 31.862 31.700 -0.324 0.000 0.855 166 H N 3.756 122.839 119.070 0.020 0.000 2.556 166 H HA 0.387 4.948 4.556 0.009 0.000 0.310 166 H C -0.688 174.658 175.328 0.031 0.000 1.057 166 H CA -0.444 55.642 56.048 0.063 0.000 1.264 166 H CB 0.213 30.014 29.762 0.064 0.000 1.404 166 H HN 0.134 nan 8.280 nan 0.000 0.462 167 M N 7.432 126.843 119.600 -0.314 0.000 2.157 167 M HA 0.284 4.770 4.480 0.009 0.000 0.354 167 M C -2.368 173.644 176.300 -0.480 0.000 1.170 167 M CA -2.873 52.242 55.300 -0.308 0.000 1.060 167 M CB 0.828 33.357 32.600 -0.119 0.000 1.615 167 M HN 0.583 nan 8.290 nan 0.000 0.460 168 P HA 0.166 nan 4.420 nan 0.000 0.275 168 P C -0.579 176.652 177.300 -0.114 0.000 1.228 168 P CA -0.303 62.647 63.100 -0.251 0.000 0.786 168 P CB 0.504 32.127 31.700 -0.128 0.000 0.927 169 N N 1.826 120.499 118.700 -0.045 0.000 2.807 169 N HA 0.234 4.979 4.740 0.009 0.000 0.259 169 N C -0.297 175.204 175.510 -0.016 0.000 1.149 169 N CA -0.331 52.707 53.050 -0.020 0.000 1.042 169 N CB -0.940 37.551 38.487 0.007 0.000 1.367 169 N HN 0.354 nan 8.380 nan 0.000 0.516 170 I N -1.496 119.057 120.570 -0.029 0.000 2.646 170 I HA 0.722 4.897 4.170 0.009 0.000 0.299 170 I C -2.458 173.645 176.117 -0.023 0.000 1.036 170 I CA -2.862 58.424 61.300 -0.023 0.000 1.074 170 I CB 2.063 40.044 38.000 -0.032 0.000 1.258 170 I HN 0.048 nan 8.210 nan 0.000 0.430 171 P HA 0.177 nan 4.420 nan 0.000 0.262 171 P C 0.732 178.038 177.300 0.009 0.000 1.199 171 P CA 0.880 63.978 63.100 -0.003 0.000 0.763 171 P CB 0.610 32.311 31.700 0.002 0.000 0.790 172 G N 3.173 111.980 108.800 0.012 0.000 2.176 172 G HA2 -0.315 3.650 3.960 0.009 0.000 0.232 172 G HA3 -0.315 3.650 3.960 0.009 0.000 0.232 172 G C 0.821 175.707 174.900 -0.024 0.000 0.986 172 G CA 0.103 45.245 45.100 0.070 0.000 0.643 172 G HN 0.517 nan 8.290 nan 0.000 0.522 173 I N 2.176 122.710 120.570 -0.060 0.000 2.300 173 I HA -0.180 3.996 4.170 0.009 0.000 0.252 173 I C 2.660 178.707 176.117 -0.116 0.000 1.119 173 I CA 2.572 63.827 61.300 -0.075 0.000 1.384 173 I CB -0.030 37.927 38.000 -0.071 0.000 1.062 173 I HN 0.560 nan 8.210 nan 0.000 0.426 174 E N -0.631 119.443 120.200 -0.210 0.000 2.401 174 E HA -0.257 4.099 4.350 0.009 0.000 0.199 174 E C 1.017 177.412 176.600 -0.342 0.000 1.023 174 E CA 1.366 57.598 56.400 -0.279 0.000 0.859 174 E CB -0.733 28.759 29.700 -0.348 0.000 0.780 174 E HN 0.649 nan 8.360 nan 0.000 0.523 175 H N -0.401 118.657 119.070 -0.021 0.000 2.551 175 H HA 0.239 4.801 4.556 0.009 0.000 0.271 175 H C 0.473 175.778 175.328 -0.037 0.000 0.984 175 H CA -0.180 55.854 56.048 -0.023 0.000 1.164 175 H CB 0.113 29.861 29.762 -0.024 0.000 1.437 175 H HN 0.138 nan 8.280 nan 0.000 0.550 176 C N 1.377 120.684 119.300 0.012 0.000 2.423 176 C HA 0.651 5.116 4.460 0.009 0.000 0.378 176 C C 1.034 175.994 174.990 -0.050 0.000 1.244 176 C CA -0.717 58.283 59.018 -0.030 0.000 1.978 176 C CB 1.494 29.200 27.740 -0.057 0.000 2.252 176 C HN 0.428 nan 8.230 nan 0.000 0.526 177 I N -0.369 120.153 120.570 -0.080 0.000 3.322 177 I HA 0.861 5.036 4.170 0.009 0.000 0.313 177 I C -0.171 175.852 176.117 -0.157 0.000 1.129 177 I CA -0.273 60.967 61.300 -0.099 0.000 0.963 177 I CB 1.945 39.891 38.000 -0.090 0.000 1.273 177 I HN 0.684 nan 8.210 nan 0.000 0.473 178 S N -0.026 115.547 115.700 -0.212 0.000 2.806 178 S HA 0.396 4.871 4.470 0.009 0.000 0.315 178 S C 0.895 175.275 174.600 -0.366 0.000 1.127 178 S CA 0.049 58.081 58.200 -0.281 0.000 0.918 178 S CB 1.135 64.146 63.200 -0.315 0.000 1.240 178 S HN 0.921 nan 8.310 nan 0.000 0.552 179 S N 0.749 116.195 115.700 -0.424 0.000 2.400 179 S HA -0.212 4.263 4.470 0.009 0.000 0.232 179 S C 1.369 175.773 174.600 -0.328 0.000 1.025 179 S CA 1.534 59.393 58.200 -0.567 0.000 0.993 179 S CB -1.360 61.580 63.200 -0.434 0.000 0.808 179 S HN 0.754 nan 8.310 nan 0.000 0.478 180 N N 1.762 120.272 118.700 -0.317 0.000 2.018 180 N HA -0.165 4.580 4.740 0.009 0.000 0.196 180 N C 1.720 177.054 175.510 -0.294 0.000 1.043 180 N CA 1.765 54.577 53.050 -0.396 0.000 0.856 180 N CB -0.255 37.609 38.487 -1.038 0.000 1.042 180 N HN 0.454 nan 8.380 nan 0.000 0.423 181 E N 0.658 120.651 120.200 -0.344 0.000 2.153 181 E HA -0.081 4.275 4.350 0.009 0.000 0.194 181 E C 1.870 178.548 176.600 0.129 0.000 0.988 181 E CA 0.850 57.244 56.400 -0.010 0.000 0.811 181 E CB -0.238 29.452 29.700 -0.015 0.000 0.746 181 E HN 0.382 nan 8.360 nan 0.000 0.466 182 A N 0.210 123.002 122.820 -0.047 0.000 1.978 182 A HA -0.179 4.146 4.320 0.009 0.000 0.220 182 A C 1.667 179.295 177.584 0.074 0.000 1.170 182 A CA 1.166 53.196 52.037 -0.012 0.000 0.636 182 A CB -0.789 17.982 19.000 -0.381 0.000 0.810 182 A HN 0.267 nan 8.150 nan 0.000 0.448 183 F N -2.346 117.646 119.950 0.069 0.000 2.699 183 F HA 0.007 4.540 4.527 0.010 0.000 0.298 183 F C 0.962 176.472 175.800 -0.483 0.000 1.154 183 F CA 0.780 58.656 58.000 -0.207 0.000 1.457 183 F CB -0.207 38.553 39.000 -0.400 0.000 1.106 183 F HN 0.319 nan 8.300 nan 0.000 0.585 184 Y N -0.857 119.667 120.300 0.373 0.000 2.641 184 Y HA 0.325 4.880 4.550 0.008 0.000 0.248 184 Y C 0.338 176.433 175.900 0.324 0.000 1.170 184 Y CA -0.919 57.376 58.100 0.325 0.000 1.201 184 Y CB -0.270 38.391 38.460 0.334 0.000 1.232 184 Y HN -0.238 nan 8.280 nan 0.000 0.537 185 L N 4.251 125.766 121.223 0.488 0.000 2.513 185 L HA 0.032 4.377 4.340 0.009 0.000 0.272 185 L C -1.134 176.065 176.870 0.547 0.000 1.187 185 L CA -1.032 54.072 54.840 0.441 0.000 0.895 185 L CB 0.685 42.945 42.059 0.335 0.000 1.147 185 L HN 0.003 nan 8.230 nan 0.000 0.483 186 P HA -0.042 nan 4.420 nan 0.000 0.225 186 P C -0.035 177.440 177.300 0.291 0.000 1.156 186 P CA 1.081 64.359 63.100 0.297 0.000 0.787 186 P CB 0.579 32.388 31.700 0.182 0.000 0.802 187 E N -0.211 120.057 120.200 0.113 0.000 2.366 187 E HA 0.332 4.687 4.350 0.009 0.000 0.278 187 E C -2.852 173.439 176.600 -0.514 0.000 0.923 187 E CA -2.347 54.001 56.400 -0.086 0.000 0.761 187 E CB 2.613 32.287 29.700 -0.044 0.000 1.231 187 E HN -0.005 nan 8.360 nan 0.000 0.443 188 P HA 0.228 nan 4.420 nan 0.000 0.282 188 P C -2.549 174.504 177.300 -0.411 0.000 1.262 188 P CA -1.511 61.094 63.100 -0.824 0.000 0.773 188 P CB 0.012 31.379 31.700 -0.555 0.000 0.879 189 P HA 0.069 nan 4.420 nan 0.000 0.268 189 P C 1.006 178.184 177.300 -0.203 0.000 1.205 189 P CA -0.061 62.857 63.100 -0.303 0.000 0.771 189 P CB 0.893 32.352 31.700 -0.402 0.000 0.858 190 R N 3.327 123.754 120.500 -0.122 0.000 2.062 190 R HA 0.030 4.375 4.340 0.009 0.000 0.226 190 R C 0.256 176.529 176.300 -0.045 0.000 1.125 190 R CA 0.790 56.849 56.100 -0.068 0.000 0.966 190 R CB 0.008 30.281 30.300 -0.045 0.000 0.861 190 R HN 0.276 nan 8.270 nan 0.000 0.433 191 R N 1.134 121.618 120.500 -0.027 0.000 2.360 191 R HA 0.361 4.707 4.340 0.009 0.000 0.318 191 R C -1.351 175.004 176.300 0.092 0.000 0.950 191 R CA -0.488 55.650 56.100 0.064 0.000 0.837 191 R CB 2.439 32.782 30.300 0.070 0.000 1.165 191 R HN 0.215 nan 8.270 nan 0.000 0.458 192 V N 3.432 123.364 119.914 0.031 0.000 2.914 192 V HA 0.726 4.851 4.120 0.009 0.000 0.314 192 V C -1.742 174.211 176.094 -0.235 0.000 1.084 192 V CA -1.002 61.199 62.300 -0.166 0.000 0.963 192 V CB 2.041 33.569 31.823 -0.491 0.000 1.025 192 V HN 0.617 nan 8.190 nan 0.000 0.432 193 L N 4.984 125.914 121.223 -0.488 0.000 2.381 193 L HA 0.860 5.205 4.340 0.009 0.000 0.274 193 L C -0.005 176.674 176.870 -0.318 0.000 0.988 193 L CA 0.285 54.741 54.840 -0.640 0.000 0.824 193 L CB 2.135 43.408 42.059 -1.309 0.000 1.263 193 L HN 1.048 nan 8.230 nan 0.000 0.410 194 T N 2.090 116.546 114.554 -0.162 0.000 2.771 194 T HA 0.711 5.066 4.350 0.009 0.000 0.281 194 T C -0.479 174.184 174.700 -0.061 0.000 0.982 194 T CA -0.717 61.341 62.100 -0.070 0.000 0.978 194 T CB 1.344 70.231 68.868 0.032 0.000 0.930 194 T HN 0.333 nan 8.240 nan 0.000 0.447 195 V N 3.012 122.889 119.914 -0.061 0.000 2.347 195 V HA 0.864 4.989 4.120 0.009 0.000 0.280 195 V C 0.740 176.839 176.094 0.008 0.000 1.021 195 V CA 0.084 62.377 62.300 -0.011 0.000 0.847 195 V CB 0.455 32.263 31.823 -0.024 0.000 0.990 195 V HN 1.489 nan 8.190 nan 0.000 0.444 196 G N 3.202 112.037 108.800 0.059 0.000 2.329 196 G HA2 0.401 4.366 3.960 0.009 0.000 0.308 196 G HA3 0.401 4.366 3.960 0.009 0.000 0.308 196 G C 0.193 175.060 174.900 -0.055 0.000 1.587 196 G CA -0.144 44.980 45.100 0.040 0.000 0.978 196 G HN 0.893 nan 8.290 nan 0.000 0.685 197 G N -0.573 108.050 108.800 -0.295 0.000 2.921 197 G HA2 0.548 4.514 3.960 0.009 0.000 0.213 197 G HA3 0.548 4.514 3.960 0.009 0.000 0.213 197 G C 1.096 175.789 174.900 -0.344 0.000 1.143 197 G CA 1.250 45.963 45.100 -0.646 0.000 0.764 197 G HN 1.373 nan 8.290 nan 0.000 0.542 198 G N 0.307 108.993 108.800 -0.191 0.000 2.631 198 G HA2 0.287 4.252 3.960 0.009 0.000 0.271 198 G HA3 0.287 4.252 3.960 0.009 0.000 0.271 198 G C 0.922 175.805 174.900 -0.027 0.000 1.302 198 G CA 0.045 45.119 45.100 -0.042 0.000 1.002 198 G HN 0.296 nan 8.290 nan 0.000 0.519 199 F N -0.537 119.396 119.950 -0.030 0.000 2.069 199 F HA -0.090 4.442 4.527 0.008 0.000 0.298 199 F C 2.318 178.142 175.800 0.040 0.000 1.113 199 F CA 1.474 59.459 58.000 -0.026 0.000 1.214 199 F CB -0.637 38.371 39.000 0.014 0.000 0.978 199 F HN 0.218 nan 8.300 nan 0.000 0.474 200 I N 0.480 120.513 120.570 -0.895 0.000 2.151 200 I HA -0.347 3.828 4.170 0.009 0.000 0.243 200 I C 2.894 178.961 176.117 -0.083 0.000 1.080 200 I CA 1.857 62.871 61.300 -0.477 0.000 1.339 200 I CB -0.887 36.795 38.000 -0.530 0.000 1.039 200 I HN 0.462 nan 8.210 nan 0.000 0.409 201 S N 0.405 116.031 115.700 -0.123 0.000 2.356 201 S HA -0.128 4.347 4.470 0.009 0.000 0.223 201 S C 2.073 176.681 174.600 0.014 0.000 1.032 201 S CA 1.500 59.676 58.200 -0.040 0.000 1.005 201 S CB -0.253 62.907 63.200 -0.065 0.000 0.867 201 S HN 0.230 nan 8.310 nan 0.000 0.449 202 V N 1.884 121.788 119.914 -0.017 0.000 2.261 202 V HA -0.147 3.978 4.120 0.009 0.000 0.246 202 V C 2.485 178.586 176.094 0.012 0.000 1.047 202 V CA 2.187 64.481 62.300 -0.009 0.000 1.015 202 V CB -0.948 30.848 31.823 -0.046 0.000 0.642 202 V HN 0.526 nan 8.190 nan 0.000 0.446 203 E N -0.366 119.850 120.200 0.027 0.000 2.070 203 E HA -0.241 4.114 4.350 0.009 0.000 0.197 203 E C 2.070 178.599 176.600 -0.119 0.000 1.004 203 E CA 1.777 58.169 56.400 -0.013 0.000 0.805 203 E CB -0.286 29.433 29.700 0.030 0.000 0.744 203 E HN 0.594 nan 8.360 nan 0.000 0.451 204 F N 0.694 120.543 119.950 -0.168 0.000 2.234 204 F HA -0.142 4.390 4.527 0.008 0.000 0.299 204 F C 2.367 178.019 175.800 -0.247 0.000 1.087 204 F CA 0.829 58.629 58.000 -0.335 0.000 1.340 204 F CB -0.257 38.502 39.000 -0.402 0.000 1.031 204 F HN 0.019 nan 8.300 nan 0.000 0.500 205 A N 0.234 123.115 122.820 0.101 0.000 1.908 205 A HA -0.143 4.182 4.320 0.009 0.000 0.218 205 A C 2.561 180.206 177.584 0.102 0.000 1.181 205 A CA 1.909 54.034 52.037 0.147 0.000 0.627 205 A CB -1.593 17.462 19.000 0.092 0.000 0.818 205 A HN 0.401 nan 8.150 nan 0.000 0.445 206 G N -0.238 108.577 108.800 0.025 0.000 2.408 206 G HA2 -0.144 3.821 3.960 0.009 0.000 0.217 206 G HA3 -0.144 3.821 3.960 0.009 0.000 0.217 206 G C 1.525 176.440 174.900 0.025 0.000 1.150 206 G CA 1.037 46.147 45.100 0.017 0.000 0.776 206 G HN 0.485 nan 8.290 nan 0.000 0.542 207 I N -0.089 120.441 120.570 -0.067 0.000 2.113 207 I HA -0.127 4.048 4.170 0.009 0.000 0.238 207 I C 2.461 178.697 176.117 0.198 0.000 1.070 207 I CA 0.952 62.235 61.300 -0.029 0.000 1.332 207 I CB -0.344 37.440 38.000 -0.359 0.000 1.044 207 I HN 0.030 nan 8.210 nan 0.000 0.402 208 F N 1.262 121.328 119.950 0.192 0.000 2.126 208 F HA -0.255 4.277 4.527 0.009 0.000 0.299 208 F C 2.382 178.249 175.800 0.113 0.000 1.096 208 F CA 1.648 59.727 58.000 0.132 0.000 1.255 208 F CB -1.396 37.637 39.000 0.055 0.000 0.997 208 F HN 0.183 nan 8.300 nan 0.000 0.479 209 N N 0.199 119.061 118.700 0.269 0.000 2.289 209 N HA -0.121 4.625 4.740 0.009 0.000 0.184 209 N C 1.630 177.203 175.510 0.105 0.000 1.016 209 N CA 1.210 54.351 53.050 0.152 0.000 0.872 209 N CB -0.173 38.373 38.487 0.097 0.000 0.973 209 N HN 0.200 nan 8.380 nan 0.000 0.433 210 A N -1.321 121.567 122.820 0.112 0.000 1.984 210 A HA 0.081 4.406 4.320 0.009 0.000 0.214 210 A C 0.954 178.448 177.584 -0.150 0.000 1.173 210 A CA 0.538 52.549 52.037 -0.045 0.000 0.673 210 A CB -0.414 18.515 19.000 -0.119 0.000 0.830 210 A HN 0.399 nan 8.150 nan 0.000 0.453 211 Y N 1.018 121.431 120.300 0.188 0.000 2.571 211 Y HA 0.170 4.726 4.550 0.010 0.000 0.275 211 Y C 0.795 176.776 175.900 0.136 0.000 1.179 211 Y CA -0.288 57.945 58.100 0.222 0.000 1.242 211 Y CB 0.108 38.833 38.460 0.442 0.000 1.126 211 Y HN 0.284 nan 8.280 nan 0.000 0.524 212 K N 1.834 122.342 120.400 0.179 0.000 2.298 212 K HA 0.258 4.584 4.320 0.009 0.000 0.280 212 K C -2.617 174.022 176.600 0.065 0.000 1.032 212 K CA -1.630 54.713 56.287 0.093 0.000 0.958 212 K CB 0.515 33.056 32.500 0.069 0.000 0.978 212 K HN -0.052 nan 8.250 nan 0.000 0.472 213 P HA -0.124 nan 4.420 nan 0.000 0.271 213 P C 0.443 177.758 177.300 0.026 0.000 1.244 213 P CA -0.342 62.778 63.100 0.033 0.000 0.793 213 P CB 0.710 32.416 31.700 0.011 0.000 0.984 214 K N 1.552 121.967 120.400 0.026 0.000 1.989 214 K HA -0.266 4.059 4.320 0.009 0.000 0.230 214 K C 0.185 176.794 176.600 0.014 0.000 0.983 214 K CA 2.662 58.962 56.287 0.020 0.000 1.003 214 K CB -1.115 31.396 32.500 0.018 0.000 0.756 214 K HN 0.526 nan 8.250 nan 0.000 0.465 215 D N 1.253 121.657 120.400 0.007 0.000 3.058 215 D HA 0.203 4.848 4.640 0.009 0.000 0.272 215 D C 0.518 176.819 176.300 0.001 0.000 1.350 215 D CA 0.075 54.077 54.000 0.002 0.000 0.863 215 D CB 0.387 41.185 40.800 -0.004 0.000 1.064 215 D HN 0.471 nan 8.370 nan 0.000 0.488 216 G N 0.556 109.360 108.800 0.006 0.000 2.651 216 G HA2 0.288 4.253 3.960 0.009 0.000 0.260 216 G HA3 0.288 4.253 3.960 0.009 0.000 0.260 216 G C -0.302 174.609 174.900 0.017 0.000 1.216 216 G CA -0.043 45.060 45.100 0.005 0.000 0.913 216 G HN 0.168 nan 8.290 nan 0.000 0.535 217 Q N -1.285 118.532 119.800 0.027 0.000 2.327 217 Q HA 0.445 4.790 4.340 0.009 0.000 0.265 217 Q C -1.458 174.584 176.000 0.070 0.000 0.993 217 Q CA -0.509 55.322 55.803 0.048 0.000 0.885 217 Q CB 2.047 30.814 28.738 0.047 0.000 1.379 217 Q HN 0.461 nan 8.270 nan 0.000 0.408 218 V N 3.263 123.221 119.914 0.073 0.000 2.435 218 V HA 0.738 4.863 4.120 0.009 0.000 0.290 218 V C -0.438 175.704 176.094 0.080 0.000 1.030 218 V CA -0.336 62.011 62.300 0.078 0.000 0.881 218 V CB 1.905 33.794 31.823 0.110 0.000 0.983 218 V HN 0.867 nan 8.190 nan 0.000 0.445 219 T N 6.399 120.991 114.554 0.065 0.000 2.824 219 T HA 0.501 4.856 4.350 0.009 0.000 0.282 219 T C -1.046 173.652 174.700 -0.002 0.000 0.993 219 T CA -0.363 61.774 62.100 0.062 0.000 0.967 219 T CB 1.416 70.385 68.868 0.169 0.000 0.960 219 T HN 0.387 nan 8.240 nan 0.000 0.441 220 L N 4.949 126.184 121.223 0.019 0.000 2.313 220 L HA 0.778 5.123 4.340 0.009 0.000 0.283 220 L C -0.416 176.476 176.870 0.036 0.000 1.013 220 L CA -0.831 54.020 54.840 0.018 0.000 0.816 220 L CB 0.197 42.272 42.059 0.026 0.000 1.236 220 L HN 0.978 nan 8.230 nan 0.000 0.419 221 C N 3.963 123.297 119.300 0.057 0.000 2.561 221 C HA 0.797 5.262 4.460 0.009 0.000 0.319 221 C C -0.948 174.157 174.990 0.191 0.000 1.198 221 C CA -0.882 58.197 59.018 0.101 0.000 1.665 221 C CB 1.155 28.965 27.740 0.118 0.000 2.258 221 C HN 0.844 nan 8.230 nan 0.000 0.493 222 Y N 3.215 123.528 120.300 0.020 0.000 2.504 222 Y HA 0.544 5.099 4.550 0.009 0.000 0.344 222 Y C 1.104 177.023 175.900 0.032 0.000 1.023 222 Y CA -1.190 56.927 58.100 0.027 0.000 1.020 222 Y CB 1.460 39.932 38.460 0.020 0.000 1.282 222 Y HN 0.933 nan 8.280 nan 0.000 0.454 223 R N 2.246 122.446 120.500 -0.500 0.000 2.193 223 R HA 0.198 4.544 4.340 0.009 0.000 0.213 223 R C 0.437 176.333 176.300 -0.673 0.000 1.055 223 R CA 0.974 56.806 56.100 -0.447 0.000 0.995 223 R CB -0.273 29.894 30.300 -0.223 0.000 0.893 223 R HN 0.742 nan 8.270 nan 0.000 0.459 224 G N 0.482 108.390 108.800 -1.486 0.000 2.525 224 G HA2 0.059 4.025 3.960 0.009 0.000 0.287 224 G HA3 0.059 4.025 3.960 0.009 0.000 0.287 224 G C 0.044 174.772 174.900 -0.287 0.000 1.350 224 G CA -0.482 44.170 45.100 -0.747 0.000 1.039 224 G HN 0.195 nan 8.290 nan 0.000 0.513 225 E N -1.397 118.784 120.200 -0.032 0.000 2.072 225 E HA 0.001 4.356 4.350 0.009 0.000 0.191 225 E C 0.777 177.448 176.600 0.117 0.000 0.985 225 E CA 0.862 57.285 56.400 0.039 0.000 0.801 225 E CB 0.074 29.803 29.700 0.047 0.000 0.750 225 E HN 0.358 nan 8.360 nan 0.000 0.452 226 M N 0.220 119.959 119.600 0.232 0.000 2.471 226 M HA 0.229 4.714 4.480 0.009 0.000 0.284 226 M C -0.990 175.435 176.300 0.208 0.000 1.203 226 M CA -0.611 54.808 55.300 0.198 0.000 0.915 226 M CB 1.672 34.343 32.600 0.118 0.000 1.734 226 M HN -0.040 nan 8.290 nan 0.000 0.485 227 I N 1.071 121.693 120.570 0.087 0.000 3.332 227 I HA 0.059 4.235 4.170 0.009 0.000 0.280 227 I C 0.019 176.077 176.117 -0.098 0.000 1.285 227 I CA -0.330 60.910 61.300 -0.100 0.000 1.347 227 I CB 0.030 37.970 38.000 -0.100 0.000 1.353 227 I HN 0.939 nan 8.210 nan 0.000 0.611 228 L N 0.561 121.677 121.223 -0.178 0.000 3.713 228 L HA -0.208 4.137 4.340 0.009 0.000 0.499 228 L C 0.690 177.631 176.870 0.118 0.000 1.281 228 L CA 0.431 55.216 54.840 -0.091 0.000 0.796 228 L CB -1.336 40.556 42.059 -0.277 0.000 1.535 228 L HN 0.801 nan 8.230 nan 0.000 0.851 229 R N 1.095 121.642 120.500 0.078 0.000 2.570 229 R HA 0.344 4.690 4.340 0.009 0.000 0.277 229 R C 1.385 177.814 176.300 0.214 0.000 1.039 229 R CA 1.124 57.315 56.100 0.152 0.000 1.065 229 R CB 0.570 30.959 30.300 0.148 0.000 0.964 229 R HN 0.500 nan 8.270 nan 0.000 0.428 230 G N 2.564 111.453 108.800 0.149 0.000 2.213 230 G HA2 -0.251 3.715 3.960 0.009 0.000 0.226 230 G HA3 -0.251 3.715 3.960 0.009 0.000 0.226 230 G C -0.314 174.524 174.900 -0.103 0.000 0.992 230 G CA -0.089 45.028 45.100 0.029 0.000 0.632 230 G HN 0.486 nan 8.290 nan 0.000 0.511 231 F N 1.182 121.122 119.950 -0.016 0.000 2.497 231 F HA 0.576 5.108 4.527 0.008 0.000 0.331 231 F C 0.693 176.428 175.800 -0.108 0.000 1.060 231 F CA -0.568 57.396 58.000 -0.059 0.000 0.989 231 F CB 1.038 40.009 39.000 -0.049 0.000 1.245 231 F HN 0.079 nan 8.300 nan 0.000 0.486 232 D N 0.430 120.783 120.400 -0.078 0.000 2.583 232 D HA -0.101 4.544 4.640 0.009 0.000 0.232 232 D C 1.276 177.536 176.300 -0.067 0.000 1.128 232 D CA 0.592 54.465 54.000 -0.212 0.000 0.859 232 D CB 0.462 40.972 40.800 -0.482 0.000 1.169 232 D HN 0.658 nan 8.370 nan 0.000 0.481 233 H N 0.925 119.987 119.070 -0.012 0.000 2.390 233 H HA -0.154 4.408 4.556 0.009 0.000 0.298 233 H C 1.521 176.862 175.328 0.022 0.000 1.106 233 H CA 1.826 57.887 56.048 0.022 0.000 1.297 233 H CB -0.534 29.249 29.762 0.036 0.000 1.375 233 H HN 0.371 nan 8.280 nan 0.000 0.509 234 T N 1.097 115.369 114.554 -0.470 0.000 2.746 234 T HA -0.069 4.286 4.350 0.009 0.000 0.267 234 T C 2.063 176.697 174.700 -0.110 0.000 1.039 234 T CA 1.471 63.429 62.100 -0.236 0.000 1.142 234 T CB -0.270 68.452 68.868 -0.244 0.000 0.866 234 T HN 0.231 nan 8.240 nan 0.000 0.444 235 L N 0.462 121.619 121.223 -0.111 0.000 2.056 235 L HA -0.032 4.313 4.340 0.009 0.000 0.207 235 L C 2.807 179.641 176.870 -0.061 0.000 1.078 235 L CA 1.338 56.129 54.840 -0.082 0.000 0.749 235 L CB -0.500 41.523 42.059 -0.061 0.000 0.901 235 L HN 0.120 nan 8.230 nan 0.000 0.433 236 R N -0.012 120.473 120.500 -0.025 0.000 2.091 236 R HA -0.192 4.153 4.340 0.009 0.000 0.238 236 R C 2.195 178.495 176.300 0.000 0.000 1.136 236 R CA 1.568 57.663 56.100 -0.008 0.000 0.959 236 R CB -0.388 29.939 30.300 0.044 0.000 0.856 236 R HN 0.410 nan 8.270 nan 0.000 0.437 237 E N 0.302 120.513 120.200 0.018 0.000 2.028 237 E HA -0.152 4.203 4.350 0.009 0.000 0.191 237 E C 2.096 178.697 176.600 0.001 0.000 0.988 237 E CA 0.875 57.290 56.400 0.024 0.000 0.799 237 E CB 0.122 29.851 29.700 0.049 0.000 0.755 237 E HN 0.194 nan 8.360 nan 0.000 0.447 238 E N 0.609 120.799 120.200 -0.016 0.000 2.038 238 E HA -0.205 4.150 4.350 0.009 0.000 0.195 238 E C 2.173 178.755 176.600 -0.031 0.000 1.000 238 E CA 0.671 57.056 56.400 -0.025 0.000 0.803 238 E CB -0.420 29.250 29.700 -0.050 0.000 0.750 238 E HN 0.126 nan 8.360 nan 0.000 0.448 239 L N 1.251 122.443 121.223 -0.052 0.000 2.043 239 L HA -0.194 4.151 4.340 0.009 0.000 0.212 239 L C 2.225 179.071 176.870 -0.039 0.000 1.075 239 L CA 2.022 56.826 54.840 -0.059 0.000 0.752 239 L CB -1.056 40.947 42.059 -0.094 0.000 0.891 239 L HN 0.093 nan 8.230 nan 0.000 0.432 240 T N -0.414 114.122 114.554 -0.029 0.000 2.684 240 T HA -0.216 4.139 4.350 0.009 0.000 0.267 240 T C 1.835 176.523 174.700 -0.021 0.000 1.036 240 T CA 1.900 63.989 62.100 -0.019 0.000 1.148 240 T CB -0.160 68.706 68.868 -0.004 0.000 0.863 240 T HN 0.403 nan 8.240 nan 0.000 0.436 241 K N 1.063 121.454 120.400 -0.015 0.000 2.026 241 K HA -0.095 4.231 4.320 0.009 0.000 0.208 241 K C 2.642 179.220 176.600 -0.036 0.000 1.048 241 K CA 1.236 57.510 56.287 -0.021 0.000 0.929 241 K CB -0.194 32.305 32.500 -0.002 0.000 0.713 241 K HN 0.443 nan 8.250 nan 0.000 0.439 242 Q N 0.807 120.610 119.800 0.004 0.000 2.124 242 Q HA -0.107 4.239 4.340 0.009 0.000 0.202 242 Q C 2.260 178.251 176.000 -0.016 0.000 0.977 242 Q CA 1.105 56.940 55.803 0.054 0.000 0.850 242 Q CB -0.173 28.637 28.738 0.120 0.000 0.901 242 Q HN 0.315 nan 8.270 nan 0.000 0.429 243 L N 0.017 121.224 121.223 -0.027 0.000 2.046 243 L HA -0.181 4.164 4.340 0.009 0.000 0.208 243 L C 2.480 179.312 176.870 -0.063 0.000 1.077 243 L CA 1.144 55.965 54.840 -0.032 0.000 0.747 243 L CB -0.528 41.517 42.059 -0.024 0.000 0.896 243 L HN 0.272 nan 8.230 nan 0.000 0.432 244 T N -0.172 114.338 114.554 -0.074 0.000 2.652 244 T HA -0.207 4.148 4.350 0.009 0.000 0.267 244 T C 1.812 176.421 174.700 -0.151 0.000 1.039 244 T CA 1.524 63.573 62.100 -0.086 0.000 1.153 244 T CB -0.191 68.636 68.868 -0.068 0.000 0.863 244 T HN 0.462 nan 8.240 nan 0.000 0.428 245 A N 1.170 123.837 122.820 -0.255 0.000 2.186 245 A HA -0.073 4.252 4.320 0.009 0.000 0.219 245 A C 1.941 179.243 177.584 -0.470 0.000 1.159 245 A CA 1.377 53.136 52.037 -0.463 0.000 0.680 245 A CB -0.473 18.006 19.000 -0.867 0.000 0.787 245 A HN 0.416 nan 8.150 nan 0.000 0.467 246 N N -1.225 117.312 118.700 -0.271 0.000 2.230 246 N HA 0.221 4.966 4.740 0.009 0.000 0.202 246 N C 0.871 176.341 175.510 -0.067 0.000 1.119 246 N CA 0.937 53.907 53.050 -0.133 0.000 0.851 246 N CB 0.307 38.775 38.487 -0.031 0.000 0.990 246 N HN 0.515 nan 8.380 nan 0.000 0.497 247 G N 0.291 109.046 108.800 -0.076 0.000 2.141 247 G HA2 -0.221 3.744 3.960 0.009 0.000 0.231 247 G HA3 -0.221 3.744 3.960 0.009 0.000 0.231 247 G C -0.148 174.745 174.900 -0.011 0.000 0.984 247 G CA -0.076 45.002 45.100 -0.036 0.000 0.660 247 G HN 0.267 nan 8.290 nan 0.000 0.525 248 I N 0.969 121.531 120.570 -0.013 0.000 2.353 248 I HA 0.365 4.541 4.170 0.009 0.000 0.293 248 I C 0.589 176.709 176.117 0.005 0.000 0.992 248 I CA -0.570 60.737 61.300 0.011 0.000 1.268 248 I CB 1.733 39.744 38.000 0.018 0.000 1.387 248 I HN 0.207 nan 8.210 nan 0.000 0.478 249 Q N 7.034 126.847 119.800 0.021 0.000 2.296 249 Q HA 0.503 4.848 4.340 0.009 0.000 0.257 249 Q C -1.237 174.774 176.000 0.019 0.000 0.942 249 Q CA -0.447 55.366 55.803 0.017 0.000 0.939 249 Q CB 1.096 29.854 28.738 0.034 0.000 1.198 249 Q HN 0.596 nan 8.270 nan 0.000 0.429 250 I N 5.279 125.852 120.570 0.006 0.000 2.355 250 I HA 0.207 4.382 4.170 0.009 0.000 0.288 250 I C -1.095 175.021 176.117 -0.001 0.000 0.999 250 I CA -0.968 60.338 61.300 0.010 0.000 1.163 250 I CB 1.269 39.276 38.000 0.012 0.000 1.316 250 I HN 0.527 nan 8.210 nan 0.000 0.454 251 L N 6.792 128.011 121.223 -0.007 0.000 2.264 251 L HA 0.338 4.683 4.340 0.009 0.000 0.287 251 L C 0.631 177.491 176.870 -0.017 0.000 1.039 251 L CA -0.129 54.680 54.840 -0.051 0.000 0.829 251 L CB 1.119 43.095 42.059 -0.139 0.000 1.211 251 L HN 0.588 nan 8.230 nan 0.000 0.427 252 T N -0.759 113.788 114.554 -0.012 0.000 2.928 252 T HA 0.489 4.845 4.350 0.009 0.000 0.284 252 T C 0.369 175.035 174.700 -0.058 0.000 1.008 252 T CA -0.823 61.279 62.100 0.003 0.000 1.057 252 T CB 1.329 70.219 68.868 0.038 0.000 1.018 252 T HN 0.541 nan 8.240 nan 0.000 0.493 253 K N -0.492 119.849 120.400 -0.099 0.000 3.230 253 K HA -0.116 4.209 4.320 0.009 0.000 0.285 253 K C -0.563 175.989 176.600 -0.080 0.000 1.196 253 K CA 0.663 56.889 56.287 -0.101 0.000 0.838 253 K CB -1.271 31.187 32.500 -0.070 0.000 1.262 253 K HN 0.758 nan 8.250 nan 0.000 0.492 254 E N 1.074 121.230 120.200 -0.074 0.000 2.199 254 E HA 0.328 4.683 4.350 0.009 0.000 0.269 254 E C -0.689 175.977 176.600 0.110 0.000 0.899 254 E CA -0.502 55.879 56.400 -0.032 0.000 0.772 254 E CB 1.667 31.213 29.700 -0.256 0.000 1.155 254 E HN 0.256 nan 8.360 nan 0.000 0.408 255 N N 3.409 122.239 118.700 0.217 0.000 2.549 255 N HA 0.269 5.014 4.740 0.009 0.000 0.281 255 N C -2.717 172.910 175.510 0.196 0.000 1.084 255 N CA -1.755 51.400 53.050 0.175 0.000 0.862 255 N CB 1.496 40.024 38.487 0.068 0.000 1.333 255 N HN -0.054 nan 8.380 nan 0.000 0.523 256 P HA -0.057 nan 4.420 nan 0.000 0.263 256 P C -0.323 176.930 177.300 -0.079 0.000 1.168 256 P CA 0.350 63.368 63.100 -0.136 0.000 0.759 256 P CB 0.950 32.556 31.700 -0.158 0.000 0.782 257 A N 3.931 126.680 122.820 -0.119 0.000 2.013 257 A HA 0.189 4.514 4.320 0.009 0.000 0.204 257 A C 0.523 178.068 177.584 -0.065 0.000 1.262 257 A CA 1.099 53.102 52.037 -0.056 0.000 0.800 257 A CB -0.063 18.922 19.000 -0.026 0.000 0.909 257 A HN 0.615 nan 8.150 nan 0.000 0.472 258 K N -2.135 118.205 120.400 -0.100 0.000 2.642 258 K HA 0.611 4.937 4.320 0.009 0.000 0.290 258 K C -1.907 174.642 176.600 -0.084 0.000 1.006 258 K CA -0.790 55.458 56.287 -0.066 0.000 0.869 258 K CB 1.450 33.929 32.500 -0.035 0.000 1.499 258 K HN -0.051 nan 8.250 nan 0.000 0.403 259 V N 1.224 121.120 119.914 -0.030 0.000 2.531 259 V HA 0.402 4.527 4.120 0.009 0.000 0.301 259 V C -0.967 175.130 176.094 0.005 0.000 1.034 259 V CA -0.650 61.640 62.300 -0.016 0.000 0.865 259 V CB 1.519 33.364 31.823 0.037 0.000 0.995 259 V HN 0.794 nan 8.190 nan 0.000 0.424 260 E N 3.308 123.468 120.200 -0.067 0.000 2.227 260 E HA 0.562 4.918 4.350 0.009 0.000 0.268 260 E C -1.269 175.179 176.600 -0.253 0.000 0.907 260 E CA -1.120 55.205 56.400 -0.125 0.000 0.786 260 E CB 2.927 32.581 29.700 -0.076 0.000 1.191 260 E HN 0.460 nan 8.360 nan 0.000 0.411 261 L N 3.475 124.458 121.223 -0.400 0.000 2.270 261 L HA 0.274 4.620 4.340 0.009 0.000 0.286 261 L C -0.568 176.189 176.870 -0.189 0.000 1.059 261 L CA -0.457 54.149 54.840 -0.391 0.000 0.839 261 L CB -0.243 41.440 42.059 -0.627 0.000 1.221 261 L HN 0.379 nan 8.230 nan 0.000 0.431 262 N N 3.533 122.155 118.700 -0.130 0.000 2.326 262 N HA 0.091 4.837 4.740 0.009 0.000 0.239 262 N C 1.070 176.539 175.510 -0.069 0.000 1.301 262 N CA 0.425 53.424 53.050 -0.085 0.000 0.909 262 N CB 0.645 39.090 38.487 -0.071 0.000 1.156 262 N HN 0.712 nan 8.380 nan 0.000 0.462 263 A N 0.326 123.116 122.820 -0.050 0.000 2.015 263 A HA -0.189 4.136 4.320 0.009 0.000 0.219 263 A C 1.334 178.898 177.584 -0.033 0.000 1.163 263 A CA 1.781 53.796 52.037 -0.037 0.000 0.646 263 A CB -0.568 18.415 19.000 -0.029 0.000 0.806 263 A HN 0.809 nan 8.150 nan 0.000 0.448 264 D N -2.728 117.649 120.400 -0.037 0.000 2.347 264 D HA 0.288 4.933 4.640 0.009 0.000 0.215 264 D C 1.236 177.516 176.300 -0.033 0.000 0.976 264 D CA 1.082 55.063 54.000 -0.032 0.000 0.884 264 D CB -0.199 40.581 40.800 -0.034 0.000 0.915 264 D HN 0.668 nan 8.370 nan 0.000 0.526 265 G N -0.187 108.589 108.800 -0.041 0.000 2.213 265 G HA2 -0.288 3.677 3.960 0.009 0.000 0.226 265 G HA3 -0.288 3.677 3.960 0.009 0.000 0.226 265 G C 0.607 175.479 174.900 -0.048 0.000 0.992 265 G CA 0.221 45.297 45.100 -0.039 0.000 0.632 265 G HN 0.755 nan 8.290 nan 0.000 0.511 266 S N -0.352 115.317 115.700 -0.051 0.000 2.612 266 S HA 0.632 5.107 4.470 0.009 0.000 0.253 266 S C -0.011 174.552 174.600 -0.061 0.000 1.346 266 S CA 0.433 58.604 58.200 -0.048 0.000 0.976 266 S CB 1.260 64.426 63.200 -0.057 0.000 0.949 266 S HN 0.413 nan 8.310 nan 0.000 0.584 267 K N 0.310 120.691 120.400 -0.032 0.000 2.345 267 K HA 0.564 4.890 4.320 0.009 0.000 0.255 267 K C -0.750 175.844 176.600 -0.010 0.000 0.934 267 K CA -0.196 56.069 56.287 -0.037 0.000 0.801 267 K CB 2.039 34.544 32.500 0.007 0.000 1.137 267 K HN 0.546 nan 8.250 nan 0.000 0.424 268 S N 1.588 117.259 115.700 -0.048 0.000 2.508 268 S HA 0.543 5.018 4.470 0.009 0.000 0.284 268 S C -0.843 173.742 174.600 -0.024 0.000 1.192 268 S CA -0.650 57.526 58.200 -0.040 0.000 1.070 268 S CB 0.586 63.750 63.200 -0.059 0.000 1.004 268 S HN 0.292 nan 8.310 nan 0.000 0.493 269 V N 4.663 124.573 119.914 -0.007 0.000 2.448 269 V HA 0.448 4.573 4.120 0.009 0.000 0.295 269 V C -0.238 175.707 176.094 -0.248 0.000 1.025 269 V CA -0.608 61.612 62.300 -0.133 0.000 0.859 269 V CB 1.989 33.728 31.823 -0.140 0.000 0.988 269 V HN 0.941 nan 8.190 nan 0.000 0.431 270 T N 5.870 120.255 114.554 -0.280 0.000 2.758 270 T HA 0.611 4.967 4.350 0.009 0.000 0.285 270 T C -0.485 174.051 174.700 -0.274 0.000 0.981 270 T CA -0.118 61.878 62.100 -0.174 0.000 0.965 270 T CB 0.424 69.257 68.868 -0.059 0.000 0.927 270 T HN 0.255 nan 8.240 nan 0.000 0.448 271 F N 1.651 121.621 119.950 0.033 0.000 2.375 271 F HA 0.301 4.833 4.527 0.009 0.000 0.333 271 F C 1.971 177.778 175.800 0.013 0.000 1.104 271 F CA -0.903 57.111 58.000 0.024 0.000 1.149 271 F CB 0.723 39.739 39.000 0.027 0.000 1.190 271 F HN 0.552 nan 8.300 nan 0.000 0.533 272 E N 0.602 120.906 120.200 0.174 0.000 2.114 272 E HA -0.263 4.092 4.350 0.009 0.000 0.199 272 E C 2.210 178.867 176.600 0.095 0.000 1.008 272 E CA 2.055 58.513 56.400 0.097 0.000 0.810 272 E CB -0.561 29.182 29.700 0.072 0.000 0.739 272 E HN 0.700 nan 8.360 nan 0.000 0.456 273 S N -0.590 115.180 115.700 0.117 0.000 2.465 273 S HA -0.086 4.389 4.470 0.009 0.000 0.241 273 S C 1.700 176.345 174.600 0.074 0.000 1.000 273 S CA 1.531 59.775 58.200 0.073 0.000 0.964 273 S CB -0.112 63.117 63.200 0.047 0.000 0.763 273 S HN 0.468 nan 8.310 nan 0.000 0.512 274 G N 0.395 109.260 108.800 0.109 0.000 2.259 274 G HA2 -0.228 3.737 3.960 0.009 0.000 0.217 274 G HA3 -0.228 3.737 3.960 0.009 0.000 0.217 274 G C 0.073 175.040 174.900 0.113 0.000 1.001 274 G CA -0.013 45.138 45.100 0.085 0.000 0.627 274 G HN 0.612 nan 8.290 nan 0.000 0.501 275 K N 0.765 121.259 120.400 0.157 0.000 2.440 275 K HA 0.424 4.749 4.320 0.009 0.000 0.270 275 K C 0.222 176.993 176.600 0.285 0.000 0.980 275 K CA 0.544 56.939 56.287 0.179 0.000 0.953 275 K CB 0.529 33.101 32.500 0.119 0.000 0.925 275 K HN 0.261 nan 8.250 nan 0.000 0.497 276 K N 3.155 123.672 120.400 0.195 0.000 2.443 276 K HA 0.389 4.715 4.320 0.009 0.000 0.252 276 K C -1.280 175.393 176.600 0.122 0.000 0.933 276 K CA -0.475 55.903 56.287 0.151 0.000 0.792 276 K CB 1.008 33.541 32.500 0.054 0.000 1.185 276 K HN 0.466 nan 8.250 nan 0.000 0.425 277 M N 2.100 121.772 119.600 0.119 0.000 2.531 277 M HA 0.375 4.860 4.480 0.009 0.000 0.286 277 M C -1.408 174.714 176.300 -0.298 0.000 1.232 277 M CA -1.082 54.168 55.300 -0.083 0.000 0.877 277 M CB 2.145 34.703 32.600 -0.069 0.000 1.726 277 M HN 0.433 nan 8.290 nan 0.000 0.463 278 D N 1.187 121.270 120.400 -0.527 0.000 2.198 278 D HA 0.772 5.417 4.640 0.009 0.000 0.247 278 D C -1.392 174.405 176.300 -0.837 0.000 1.010 278 D CA 0.249 53.973 54.000 -0.460 0.000 0.880 278 D CB 1.894 42.540 40.800 -0.255 0.000 1.209 278 D HN 0.268 nan 8.370 nan 0.000 0.451 279 F N -0.426 119.498 119.950 -0.044 0.000 2.631 279 F HA 0.185 4.718 4.527 0.009 0.000 0.308 279 F C 0.680 176.432 175.800 -0.080 0.000 1.097 279 F CA -0.793 57.171 58.000 -0.060 0.000 0.952 279 F CB 1.607 40.572 39.000 -0.058 0.000 1.307 279 F HN 0.083 nan 8.300 nan 0.000 0.450 280 D N 0.643 121.101 120.400 0.097 0.000 2.346 280 D HA 0.211 4.856 4.640 0.009 0.000 0.206 280 D C -0.601 175.680 176.300 -0.033 0.000 1.001 280 D CA 0.675 54.674 54.000 -0.000 0.000 0.871 280 D CB 0.775 41.549 40.800 -0.044 0.000 0.943 280 D HN 0.112 nan 8.370 nan 0.000 0.518 281 L N 0.466 121.664 121.223 -0.042 0.000 2.455 281 L HA 0.445 4.791 4.340 0.009 0.000 0.264 281 L C -1.769 175.010 176.870 -0.151 0.000 0.968 281 L CA -0.866 53.897 54.840 -0.128 0.000 0.827 281 L CB 2.350 44.249 42.059 -0.268 0.000 1.317 281 L HN -0.295 nan 8.230 nan 0.000 0.407 282 V N 5.524 125.359 119.914 -0.132 0.000 2.376 282 V HA 0.500 4.625 4.120 0.009 0.000 0.287 282 V C -0.165 175.837 176.094 -0.154 0.000 1.015 282 V CA -0.349 61.851 62.300 -0.166 0.000 0.834 282 V CB 1.495 33.251 31.823 -0.113 0.000 1.001 282 V HN 0.832 nan 8.190 nan 0.000 0.428 283 M N 6.250 125.745 119.600 -0.175 0.000 2.149 283 M HA 0.574 5.059 4.480 0.009 0.000 0.342 283 M C -1.053 175.160 176.300 -0.145 0.000 1.068 283 M CA -0.410 54.797 55.300 -0.155 0.000 0.991 283 M CB 1.343 33.863 32.600 -0.133 0.000 1.596 283 M HN 0.467 nan 8.290 nan 0.000 0.439 284 M N 4.160 123.672 119.600 -0.146 0.000 2.157 284 M HA 0.427 4.912 4.480 0.009 0.000 0.354 284 M C -0.332 175.884 176.300 -0.139 0.000 1.170 284 M CA -0.141 55.086 55.300 -0.122 0.000 1.060 284 M CB 1.239 33.770 32.600 -0.115 0.000 1.615 284 M HN 0.819 nan 8.290 nan 0.000 0.460 285 A N 4.613 127.368 122.820 -0.108 0.000 3.308 285 A HA 0.441 4.766 4.320 0.009 0.000 0.275 285 A C 0.480 178.030 177.584 -0.057 0.000 0.950 285 A CA -0.463 51.501 52.037 -0.122 0.000 0.987 285 A CB -0.472 18.431 19.000 -0.162 0.000 1.146 285 A HN 0.937 nan 8.150 nan 0.000 0.488 286 I N -2.974 117.592 120.570 -0.007 0.000 3.861 286 I HA 0.621 4.796 4.170 0.009 0.000 0.329 286 I C 0.606 176.792 176.117 0.115 0.000 1.321 286 I CA 0.252 61.592 61.300 0.067 0.000 1.126 286 I CB 0.281 38.341 38.000 0.100 0.000 1.018 286 I HN 0.482 nan 8.210 nan 0.000 0.407 287 G N 1.312 110.162 108.800 0.084 0.000 2.347 287 G HA2 0.193 4.158 3.960 0.009 0.000 0.321 287 G HA3 0.193 4.158 3.960 0.009 0.000 0.321 287 G C -1.503 173.471 174.900 0.124 0.000 1.412 287 G CA -1.188 43.979 45.100 0.112 0.000 0.990 287 G HN 0.228 nan 8.290 nan 0.000 0.637 288 R N -0.187 120.385 120.500 0.120 0.000 2.686 288 R HA 0.786 5.131 4.340 0.009 0.000 0.283 288 R C -0.947 175.431 176.300 0.131 0.000 0.978 288 R CA -0.838 55.345 56.100 0.138 0.000 0.897 288 R CB 2.194 32.575 30.300 0.135 0.000 1.192 288 R HN 0.508 nan 8.270 nan 0.000 0.457 289 S N 2.349 118.147 115.700 0.163 0.000 2.503 289 S HA 0.492 4.968 4.470 0.009 0.000 0.301 289 S C -2.552 172.138 174.600 0.151 0.000 1.087 289 S CA -1.541 56.732 58.200 0.120 0.000 1.042 289 S CB 2.109 65.376 63.200 0.112 0.000 1.043 289 S HN 0.322 nan 8.310 nan 0.000 0.489 290 P HA 0.147 nan 4.420 nan 0.000 0.265 290 P C -0.733 176.631 177.300 0.108 0.000 1.193 290 P CA -0.067 63.097 63.100 0.107 0.000 0.765 290 P CB 0.277 32.020 31.700 0.073 0.000 0.823 291 R N 2.043 122.610 120.500 0.112 0.000 2.429 291 R HA 0.143 4.488 4.340 0.009 0.000 0.302 291 R C 1.146 177.475 176.300 0.048 0.000 1.268 291 R CA 0.190 56.336 56.100 0.076 0.000 1.090 291 R CB -0.295 30.043 30.300 0.063 0.000 1.102 291 R HN 0.577 nan 8.270 nan 0.000 0.522 292 T N -1.724 112.853 114.554 0.038 0.000 3.056 292 T HA -0.060 4.295 4.350 0.009 0.000 0.241 292 T C 1.769 176.476 174.700 0.012 0.000 1.006 292 T CA -0.242 61.873 62.100 0.026 0.000 1.115 292 T CB 0.058 68.942 68.868 0.026 0.000 0.939 292 T HN 0.392 nan 8.240 nan 0.000 0.462 293 K N 1.860 122.263 120.400 0.005 0.000 2.052 293 K HA -0.264 4.061 4.320 0.009 0.000 0.215 293 K C 1.028 177.616 176.600 -0.020 0.000 1.053 293 K CA 2.499 58.780 56.287 -0.010 0.000 0.934 293 K CB -0.881 31.611 32.500 -0.015 0.000 0.717 293 K HN 0.243 nan 8.250 nan 0.000 0.450 294 D N 0.833 121.220 120.400 -0.022 0.000 2.392 294 D HA -0.033 4.613 4.640 0.009 0.000 0.228 294 D C 1.725 178.032 176.300 0.011 0.000 1.003 294 D CA 0.511 54.500 54.000 -0.019 0.000 0.917 294 D CB 0.014 40.822 40.800 0.012 0.000 0.890 294 D HN 0.351 nan 8.370 nan 0.000 0.532 295 L N -0.153 121.076 121.223 0.009 0.000 2.446 295 L HA -0.004 4.341 4.340 0.009 0.000 0.219 295 L C 0.345 177.212 176.870 -0.004 0.000 1.116 295 L CA 0.106 54.952 54.840 0.009 0.000 0.844 295 L CB -0.037 42.029 42.059 0.010 0.000 0.970 295 L HN -0.140 nan 8.230 nan 0.000 0.457 296 Q N -0.396 119.397 119.800 -0.011 0.000 2.478 296 Q HA -0.210 4.136 4.340 0.009 0.000 0.286 296 Q C 1.122 177.112 176.000 -0.016 0.000 1.299 296 Q CA 0.524 56.317 55.803 -0.017 0.000 0.826 296 Q CB -2.299 26.427 28.738 -0.020 0.000 1.199 296 Q HN 0.493 nan 8.270 nan 0.000 0.451 297 L N 0.132 121.348 121.223 -0.012 0.000 2.137 297 L HA -0.300 4.046 4.340 0.009 0.000 0.213 297 L C 2.710 179.570 176.870 -0.017 0.000 1.085 297 L CA 2.443 57.275 54.840 -0.013 0.000 0.760 297 L CB -0.657 41.397 42.059 -0.008 0.000 0.893 297 L HN 0.532 nan 8.230 nan 0.000 0.434 298 Q N 0.767 120.557 119.800 -0.016 0.000 2.181 298 Q HA -0.260 4.085 4.340 0.009 0.000 0.205 298 Q C 1.219 177.207 176.000 -0.019 0.000 0.980 298 Q CA 2.252 58.045 55.803 -0.016 0.000 0.862 298 Q CB -0.951 27.778 28.738 -0.015 0.000 0.905 298 Q HN 0.627 nan 8.270 nan 0.000 0.429 299 N N 0.574 119.262 118.700 -0.021 0.000 2.609 299 N HA 0.066 4.811 4.740 0.009 0.000 0.190 299 N C 0.860 176.355 175.510 -0.026 0.000 1.157 299 N CA 0.580 53.617 53.050 -0.022 0.000 0.918 299 N CB 0.180 38.654 38.487 -0.023 0.000 0.978 299 N HN 0.468 nan 8.380 nan 0.000 0.448 300 A N -0.969 121.835 122.820 -0.027 0.000 2.701 300 A HA 0.505 4.831 4.320 0.009 0.000 0.241 300 A C 1.333 178.897 177.584 -0.033 0.000 1.231 300 A CA 0.236 52.253 52.037 -0.033 0.000 1.003 300 A CB 0.084 19.060 19.000 -0.040 0.000 1.281 300 A HN 0.144 nan 8.150 nan 0.000 0.600 301 G N 0.153 108.937 108.800 -0.026 0.000 2.155 301 G HA2 -0.124 3.841 3.960 0.009 0.000 0.257 301 G HA3 -0.124 3.841 3.960 0.009 0.000 0.257 301 G C 0.518 175.404 174.900 -0.024 0.000 0.983 301 G CA 0.647 45.733 45.100 -0.024 0.000 0.676 301 G HN 1.884 nan 8.290 nan 0.000 0.528 302 V N -1.808 118.090 119.914 -0.026 0.000 2.572 302 V HA 0.672 4.797 4.120 0.009 0.000 0.291 302 V C 0.975 177.061 176.094 -0.014 0.000 1.039 302 V CA -0.472 61.813 62.300 -0.024 0.000 1.055 302 V CB 1.042 32.848 31.823 -0.028 0.000 0.969 302 V HN 0.312 nan 8.190 nan 0.000 0.482 303 M N 5.150 124.744 119.600 -0.010 0.000 2.250 303 M HA 0.508 4.993 4.480 0.009 0.000 0.344 303 M C -0.365 175.935 176.300 0.001 0.000 1.150 303 M CA 0.072 55.370 55.300 -0.004 0.000 1.147 303 M CB 1.112 33.710 32.600 -0.003 0.000 1.498 303 M HN 0.634 nan 8.290 nan 0.000 0.461 304 I N 2.626 123.197 120.570 0.002 0.000 2.378 304 I HA 0.240 4.415 4.170 0.009 0.000 0.291 304 I C 0.211 176.331 176.117 0.005 0.000 0.992 304 I CA -0.459 60.845 61.300 0.006 0.000 1.154 304 I CB 1.840 39.843 38.000 0.006 0.000 1.315 304 I HN 0.660 nan 8.210 nan 0.000 0.448 305 K N 4.634 125.038 120.400 0.006 0.000 2.218 305 K HA 0.216 4.541 4.320 0.009 0.000 0.222 305 K C 0.393 176.995 176.600 0.004 0.000 1.030 305 K CA 1.145 57.435 56.287 0.005 0.000 0.946 305 K CB 0.141 32.644 32.500 0.004 0.000 1.000 305 K HN 0.500 nan 8.250 nan 0.000 0.461 306 N N 0.179 118.882 118.700 0.004 0.000 3.112 306 N HA 0.217 4.962 4.740 0.009 0.000 0.270 306 N C -0.581 174.932 175.510 0.004 0.000 1.385 306 N CA 0.374 53.425 53.050 0.003 0.000 0.986 306 N CB 0.808 39.296 38.487 0.002 0.000 1.261 306 N HN 0.609 nan 8.380 nan 0.000 0.495 307 G N 0.579 109.382 108.800 0.005 0.000 2.304 307 G HA2 -0.256 3.709 3.960 0.009 0.000 0.252 307 G HA3 -0.256 3.709 3.960 0.009 0.000 0.252 307 G C 0.419 175.331 174.900 0.020 0.000 1.014 307 G CA 0.116 45.221 45.100 0.009 0.000 0.619 307 G HN 0.601 nan 8.290 nan 0.000 0.525 308 G N -0.919 107.893 108.800 0.020 0.000 2.471 308 G HA2 0.644 4.610 3.960 0.009 0.000 0.332 308 G HA3 0.644 4.610 3.960 0.009 0.000 0.332 308 G C -0.109 174.804 174.900 0.022 0.000 1.176 308 G CA 0.024 45.139 45.100 0.026 0.000 0.949 308 G HN 0.884 nan 8.290 nan 0.000 0.488 309 V N 1.214 121.144 119.914 0.027 0.000 2.485 309 V HA 0.049 4.175 4.120 0.009 0.000 0.287 309 V C 0.855 176.962 176.094 0.021 0.000 1.022 309 V CA 0.081 62.394 62.300 0.023 0.000 1.067 309 V CB 0.798 32.639 31.823 0.029 0.000 0.967 309 V HN 0.832 nan 8.190 nan 0.000 0.479 310 Q N 5.345 125.154 119.800 0.016 0.000 2.332 310 Q HA 0.491 4.837 4.340 0.009 0.000 0.263 310 Q C -0.653 175.362 176.000 0.024 0.000 0.979 310 Q CA -0.296 55.516 55.803 0.015 0.000 0.885 310 Q CB 1.369 30.113 28.738 0.010 0.000 1.218 310 Q HN 0.727 nan 8.270 nan 0.000 0.405 311 V N 0.239 120.170 119.914 0.030 0.000 3.206 311 V HA 0.578 4.704 4.120 0.009 0.000 0.305 311 V C -1.184 174.941 176.094 0.053 0.000 1.257 311 V CA -1.010 61.321 62.300 0.050 0.000 1.057 311 V CB 1.889 33.751 31.823 0.065 0.000 1.075 311 V HN 0.995 nan 8.190 nan 0.000 0.443 312 D N -0.672 119.778 120.400 0.084 0.000 2.442 312 D HA 0.364 5.010 4.640 0.009 0.000 0.254 312 D C 0.711 177.088 176.300 0.129 0.000 1.069 312 D CA -0.397 53.664 54.000 0.102 0.000 1.017 312 D CB 1.168 42.039 40.800 0.119 0.000 1.172 312 D HN 0.688 nan 8.370 nan 0.000 0.561 313 E N -1.092 119.199 120.200 0.151 0.000 2.233 313 E HA -0.240 4.116 4.350 0.009 0.000 0.199 313 E C 0.582 177.188 176.600 0.011 0.000 1.004 313 E CA 1.289 57.751 56.400 0.102 0.000 0.819 313 E CB -0.330 29.441 29.700 0.118 0.000 0.738 313 E HN 0.455 nan 8.360 nan 0.000 0.478 314 Y N -0.377 119.953 120.300 0.050 0.000 2.461 314 Y HA 0.141 4.697 4.550 0.009 0.000 0.277 314 Y C 0.765 176.693 175.900 0.047 0.000 1.182 314 Y CA -0.005 58.117 58.100 0.037 0.000 1.276 314 Y CB 0.570 39.042 38.460 0.020 0.000 1.087 314 Y HN -0.192 nan 8.280 nan 0.000 0.519 315 S N 0.184 115.980 115.700 0.160 0.000 3.586 315 S HA -0.192 4.283 4.470 0.009 0.000 0.309 315 S C 0.138 174.864 174.600 0.209 0.000 1.195 315 S CA 0.294 58.582 58.200 0.145 0.000 0.895 315 S CB -1.129 62.136 63.200 0.109 0.000 0.983 315 S HN 0.452 nan 8.310 nan 0.000 0.563 316 R N 1.666 122.295 120.500 0.216 0.000 2.368 316 R HA 0.469 4.814 4.340 0.009 0.000 0.302 316 R C 1.076 177.439 176.300 0.106 0.000 1.002 316 R CA 0.022 56.255 56.100 0.222 0.000 0.929 316 R CB 0.854 31.274 30.300 0.200 0.000 1.073 316 R HN 0.482 nan 8.270 nan 0.000 0.464 317 T N -1.433 113.145 114.554 0.040 0.000 2.833 317 T HA 0.010 4.366 4.350 0.009 0.000 0.312 317 T C 1.287 175.982 174.700 -0.007 0.000 1.085 317 T CA -0.601 61.501 62.100 0.004 0.000 0.955 317 T CB 0.391 69.239 68.868 -0.034 0.000 1.353 317 T HN 0.693 nan 8.240 nan 0.000 0.544 318 N N -0.490 118.200 118.700 -0.016 0.000 2.467 318 N HA 0.010 4.755 4.740 0.009 0.000 0.184 318 N C -0.125 175.366 175.510 -0.032 0.000 1.106 318 N CA 0.026 53.066 53.050 -0.016 0.000 0.892 318 N CB -0.056 38.424 38.487 -0.012 0.000 0.969 318 N HN 0.365 nan 8.380 nan 0.000 0.454 319 V N 2.365 122.246 119.914 -0.055 0.000 2.370 319 V HA 0.184 4.309 4.120 0.009 0.000 0.283 319 V C 0.435 176.463 176.094 -0.110 0.000 1.023 319 V CA -1.132 61.124 62.300 -0.073 0.000 0.857 319 V CB 1.193 32.968 31.823 -0.079 0.000 0.985 319 V HN 0.289 nan 8.190 nan 0.000 0.443 320 S N 4.497 120.145 115.700 -0.087 0.000 2.558 320 S HA 0.055 4.530 4.470 0.009 0.000 0.293 320 S C 0.825 175.322 174.600 -0.173 0.000 1.292 320 S CA 0.124 58.269 58.200 -0.092 0.000 1.063 320 S CB -0.032 63.139 63.200 -0.048 0.000 0.831 320 S HN 0.924 nan 8.310 nan 0.000 0.499 321 N N -0.515 118.039 118.700 -0.243 0.000 2.965 321 N HA -0.147 4.598 4.740 0.009 0.000 0.232 321 N C -0.852 174.187 175.510 -0.785 0.000 0.913 321 N CA 1.385 54.218 53.050 -0.361 0.000 0.981 321 N CB -1.520 36.831 38.487 -0.227 0.000 1.077 321 N HN 0.815 nan 8.380 nan 0.000 0.589 322 I N 1.431 121.512 120.570 -0.816 0.000 2.382 322 I HA 0.294 4.470 4.170 0.009 0.000 0.285 322 I C -0.405 175.321 176.117 -0.652 0.000 1.007 322 I CA -0.708 60.235 61.300 -0.594 0.000 1.142 322 I CB 0.658 38.506 38.000 -0.252 0.000 1.289 322 I HN -0.094 nan 8.210 nan 0.000 0.453 323 Y N 4.496 124.819 120.300 0.039 0.000 2.602 323 Y HA 0.847 5.402 4.550 0.008 0.000 0.330 323 Y C 0.209 176.132 175.900 0.037 0.000 1.114 323 Y CA -1.269 56.852 58.100 0.033 0.000 1.182 323 Y CB 1.543 40.017 38.460 0.022 0.000 1.305 323 Y HN 0.515 nan 8.280 nan 0.000 0.502 324 A N 1.623 124.562 122.820 0.199 0.000 2.437 324 A HA 0.790 5.115 4.320 0.009 0.000 0.293 324 A C -1.498 176.157 177.584 0.119 0.000 1.038 324 A CA -0.544 51.569 52.037 0.127 0.000 0.708 324 A CB 0.588 19.638 19.000 0.083 0.000 1.251 324 A HN 0.698 nan 8.150 nan 0.000 0.409 325 I N -0.621 120.013 120.570 0.108 0.000 3.145 325 I HA 1.011 5.186 4.170 0.009 0.000 0.313 325 I C 0.548 176.721 176.117 0.093 0.000 1.122 325 I CA -0.114 61.246 61.300 0.099 0.000 0.987 325 I CB 1.335 39.390 38.000 0.092 0.000 1.236 325 I HN 2.161 nan 8.210 nan 0.000 0.453 326 G N 2.038 110.897 108.800 0.097 0.000 2.681 326 G HA2 -0.200 3.765 3.960 0.009 0.000 0.220 326 G HA3 -0.200 3.765 3.960 0.009 0.000 0.220 326 G C 0.090 175.045 174.900 0.093 0.000 1.353 326 G CA 0.358 45.515 45.100 0.096 0.000 0.872 326 G HN 0.854 nan 8.290 nan 0.000 0.557 327 D N -0.881 119.579 120.400 0.100 0.000 2.172 327 D HA -0.117 4.528 4.640 0.009 0.000 0.196 327 D C 2.546 178.902 176.300 0.093 0.000 0.999 327 D CA 1.607 55.670 54.000 0.105 0.000 0.856 327 D CB -0.299 40.577 40.800 0.128 0.000 0.934 327 D HN 0.567 nan 8.370 nan 0.000 0.453 328 V N 0.765 120.733 119.914 0.089 0.000 2.546 328 V HA -0.231 3.894 4.120 0.009 0.000 0.254 328 V C 2.230 178.360 176.094 0.061 0.000 1.076 328 V CA 2.433 64.779 62.300 0.077 0.000 1.087 328 V CB -0.563 31.303 31.823 0.072 0.000 0.674 328 V HN 0.454 nan 8.190 nan 0.000 0.470 329 T N -3.684 110.904 114.554 0.057 0.000 3.107 329 T HA 0.051 4.406 4.350 0.009 0.000 0.249 329 T C 0.973 175.686 174.700 0.021 0.000 1.096 329 T CA 0.636 62.758 62.100 0.038 0.000 1.012 329 T CB -0.755 68.134 68.868 0.035 0.000 0.977 329 T HN 0.572 nan 8.240 nan 0.000 0.527 330 N N 0.413 119.133 118.700 0.034 0.000 2.727 330 N HA -0.196 4.550 4.740 0.009 0.000 0.249 330 N C 0.783 176.292 175.510 -0.001 0.000 1.048 330 N CA 0.578 53.644 53.050 0.027 0.000 0.714 330 N CB -0.460 38.041 38.487 0.024 0.000 0.959 330 N HN 0.553 nan 8.380 nan 0.000 0.544 331 R N -1.237 119.250 120.500 -0.022 0.000 1.906 331 R HA 0.398 4.743 4.340 0.009 0.000 0.186 331 R C -0.026 176.258 176.300 -0.027 0.000 1.615 331 R CA 0.734 56.779 56.100 -0.092 0.000 1.265 331 R CB 0.390 30.528 30.300 -0.271 0.000 0.976 331 R HN 0.025 nan 8.270 nan 0.000 0.487 332 V N 2.298 122.232 119.914 0.033 0.000 2.376 332 V HA 0.287 4.412 4.120 0.009 0.000 0.287 332 V C -0.433 175.715 176.094 0.089 0.000 1.015 332 V CA -0.329 62.017 62.300 0.077 0.000 0.834 332 V CB 1.580 33.482 31.823 0.132 0.000 1.001 332 V HN 0.368 nan 8.190 nan 0.000 0.428 333 M N 6.820 126.471 119.600 0.085 0.000 3.436 333 M HA 0.409 4.894 4.480 0.009 0.000 0.240 333 M C -0.949 175.407 176.300 0.094 0.000 1.469 333 M CA 0.529 55.893 55.300 0.107 0.000 1.622 333 M CB -0.507 32.178 32.600 0.141 0.000 1.098 333 M HN 0.427 nan 8.290 nan 0.000 0.568 334 L N -0.231 121.038 121.223 0.077 0.000 2.401 334 L HA 0.410 4.755 4.340 0.009 0.000 0.266 334 L C 1.225 178.135 176.870 0.068 0.000 0.991 334 L CA -0.551 54.322 54.840 0.055 0.000 0.818 334 L CB 2.280 44.351 42.059 0.021 0.000 1.321 334 L HN 0.311 nan 8.230 nan 0.000 0.413 335 T N 1.062 115.658 114.554 0.069 0.000 2.635 335 T HA -0.109 4.246 4.350 0.009 0.000 0.267 335 T C -1.086 173.645 174.700 0.050 0.000 1.040 335 T CA 1.871 64.010 62.100 0.065 0.000 1.156 335 T CB -0.700 68.207 68.868 0.064 0.000 0.863 335 T HN 0.499 nan 8.240 nan 0.000 0.430 336 P HA -0.005 nan 4.420 nan 0.000 0.218 336 P C 1.593 178.902 177.300 0.016 0.000 1.148 336 P CA 0.555 63.669 63.100 0.023 0.000 0.822 336 P CB -0.230 31.478 31.700 0.015 0.000 0.784 337 V N 0.195 120.124 119.914 0.025 0.000 2.343 337 V HA -0.243 3.882 4.120 0.009 0.000 0.247 337 V C 2.503 178.622 176.094 0.041 0.000 1.051 337 V CA 2.180 64.492 62.300 0.020 0.000 1.036 337 V CB -1.721 30.145 31.823 0.073 0.000 0.654 337 V HN 0.109 nan 8.190 nan 0.000 0.451 338 A N 0.126 122.984 122.820 0.063 0.000 1.858 338 A HA -0.191 4.134 4.320 0.009 0.000 0.216 338 A C 2.189 179.806 177.584 0.055 0.000 1.190 338 A CA 2.011 54.091 52.037 0.071 0.000 0.617 338 A CB -0.601 18.445 19.000 0.077 0.000 0.827 338 A HN 0.484 nan 8.150 nan 0.000 0.443 339 I N 0.051 120.648 120.570 0.046 0.000 2.194 339 I HA -0.318 3.857 4.170 0.009 0.000 0.246 339 I C 2.562 178.698 176.117 0.031 0.000 1.093 339 I CA 1.664 62.988 61.300 0.041 0.000 1.355 339 I CB -0.446 37.574 38.000 0.033 0.000 1.046 339 I HN 0.516 nan 8.210 nan 0.000 0.413 340 N N 0.793 119.499 118.700 0.010 0.000 2.106 340 N HA -0.209 4.536 4.740 0.009 0.000 0.188 340 N C 1.783 177.284 175.510 -0.015 0.000 1.029 340 N CA 1.430 54.472 53.050 -0.014 0.000 0.848 340 N CB 0.036 38.490 38.487 -0.056 0.000 1.007 340 N HN 0.404 nan 8.380 nan 0.000 0.423 341 E N 0.338 120.535 120.200 -0.005 0.000 2.118 341 E HA -0.170 4.185 4.350 0.009 0.000 0.195 341 E C 1.936 178.548 176.600 0.020 0.000 0.992 341 E CA 1.129 57.536 56.400 0.012 0.000 0.804 341 E CB -0.098 29.644 29.700 0.070 0.000 0.741 341 E HN 0.435 nan 8.360 nan 0.000 0.458 342 A N 1.172 124.016 122.820 0.039 0.000 1.898 342 A HA -0.075 4.250 4.320 0.009 0.000 0.216 342 A C 2.341 179.956 177.584 0.050 0.000 1.181 342 A CA 1.580 53.647 52.037 0.051 0.000 0.620 342 A CB -0.507 18.538 19.000 0.075 0.000 0.819 342 A HN 0.301 nan 8.150 nan 0.000 0.442 343 A N -0.213 122.639 122.820 0.053 0.000 1.897 343 A HA 0.246 4.571 4.320 0.009 0.000 0.215 343 A C 2.487 180.096 177.584 0.042 0.000 1.181 343 A CA 1.843 53.921 52.037 0.068 0.000 0.620 343 A CB -0.940 18.097 19.000 0.063 0.000 0.821 343 A HN 0.967 nan 8.150 nan 0.000 0.443 344 A N -0.108 122.715 122.820 0.003 0.000 1.877 344 A HA -0.044 4.282 4.320 0.009 0.000 0.216 344 A C 2.156 179.715 177.584 -0.041 0.000 1.186 344 A CA 1.541 53.563 52.037 -0.025 0.000 0.620 344 A CB -0.627 18.332 19.000 -0.068 0.000 0.822 344 A HN 0.519 nan 8.150 nan 0.000 0.443 345 L N 0.429 121.619 121.223 -0.054 0.000 1.989 345 L HA -0.149 4.197 4.340 0.009 0.000 0.211 345 L C 2.430 179.174 176.870 -0.209 0.000 1.071 345 L CA 2.460 57.224 54.840 -0.127 0.000 0.749 345 L CB -1.089 40.907 42.059 -0.105 0.000 0.890 345 L HN 0.254 nan 8.230 nan 0.000 0.431 346 V N 0.599 120.450 119.914 -0.105 0.000 2.332 346 V HA -0.297 3.828 4.120 0.009 0.000 0.248 346 V C 2.373 178.402 176.094 -0.109 0.000 1.055 346 V CA 2.041 64.298 62.300 -0.071 0.000 1.038 346 V CB -0.689 31.223 31.823 0.149 0.000 0.651 346 V HN 0.436 nan 8.190 nan 0.000 0.450 347 D N -0.259 120.140 120.400 -0.002 0.000 2.117 347 D HA -0.117 4.528 4.640 0.009 0.000 0.198 347 D C 2.333 178.576 176.300 -0.095 0.000 0.982 347 D CA 1.739 55.757 54.000 0.029 0.000 0.828 347 D CB -0.416 40.441 40.800 0.096 0.000 0.967 347 D HN 0.382 nan 8.370 nan 0.000 0.464 348 T N 0.097 114.589 114.554 -0.103 0.000 2.759 348 T HA -0.093 4.263 4.350 0.009 0.000 0.269 348 T C 2.112 176.668 174.700 -0.240 0.000 1.042 348 T CA 0.712 62.755 62.100 -0.094 0.000 1.140 348 T CB -0.159 68.713 68.868 0.006 0.000 0.864 348 T HN -0.024 nan 8.240 nan 0.000 0.455 349 V N -0.047 119.581 119.914 -0.476 0.000 2.374 349 V HA 0.089 4.214 4.120 0.009 0.000 0.241 349 V C 1.345 176.975 176.094 -0.774 0.000 1.034 349 V CA 1.253 63.103 62.300 -0.751 0.000 1.037 349 V CB -0.286 30.769 31.823 -1.281 0.000 0.682 349 V HN 0.420 nan 8.190 nan 0.000 0.463 350 F N 0.166 119.812 119.950 -0.506 0.000 2.639 350 F HA 0.572 5.105 4.527 0.010 0.000 0.302 350 F C 0.954 176.268 175.800 -0.810 0.000 1.097 350 F CA -0.248 57.365 58.000 -0.645 0.000 1.294 350 F CB -0.250 38.243 39.000 -0.845 0.000 1.027 350 F HN 0.123 nan 8.300 nan 0.000 0.550 351 G N -0.470 108.098 108.800 -0.386 0.000 2.644 351 G HA2 0.383 4.348 3.960 0.009 0.000 0.307 351 G HA3 0.383 4.348 3.960 0.009 0.000 0.307 351 G C 0.797 175.700 174.900 0.005 0.000 1.250 351 G CA 0.046 45.095 45.100 -0.085 0.000 0.996 351 G HN 0.080 nan 8.290 nan 0.000 0.489 352 T N -2.672 111.931 114.554 0.081 0.000 2.951 352 T HA 0.051 4.406 4.350 0.009 0.000 0.268 352 T C 1.019 175.742 174.700 0.038 0.000 1.073 352 T CA 1.588 63.722 62.100 0.056 0.000 1.134 352 T CB -0.460 68.450 68.868 0.071 0.000 0.884 352 T HN 0.839 nan 8.240 nan 0.000 0.479 353 T N 0.567 115.149 114.554 0.047 0.000 2.848 353 T HA 0.653 5.008 4.350 0.009 0.000 0.285 353 T C -3.397 171.337 174.700 0.057 0.000 0.995 353 T CA -2.155 59.974 62.100 0.048 0.000 0.970 353 T CB 1.972 70.874 68.868 0.057 0.000 0.976 353 T HN -0.082 nan 8.240 nan 0.000 0.441 354 P HA 0.447 nan 4.420 nan 0.000 0.276 354 P C -0.553 176.897 177.300 0.251 0.000 1.230 354 P CA -0.530 62.673 63.100 0.172 0.000 0.776 354 P CB 0.591 32.368 31.700 0.129 0.000 0.888 355 R N 1.986 122.607 120.500 0.201 0.000 2.626 355 R HA 0.507 4.852 4.340 0.009 0.000 0.274 355 R C -1.185 174.973 176.300 -0.237 0.000 1.031 355 R CA -0.818 55.287 56.100 0.009 0.000 0.898 355 R CB 1.639 31.945 30.300 0.011 0.000 1.222 355 R HN 0.494 nan 8.270 nan 0.000 0.455 356 K N 1.169 121.337 120.400 -0.386 0.000 2.352 356 K HA 0.518 4.843 4.320 0.009 0.000 0.240 356 K C -0.982 175.474 176.600 -0.240 0.000 1.017 356 K CA -0.928 55.087 56.287 -0.453 0.000 0.851 356 K CB 2.039 34.089 32.500 -0.749 0.000 1.261 356 K HN 0.322 nan 8.250 nan 0.000 0.451 357 T N 0.817 115.246 114.554 -0.209 0.000 2.909 357 T HA 0.095 4.450 4.350 0.009 0.000 0.286 357 T C -0.966 173.563 174.700 -0.285 0.000 1.002 357 T CA -0.274 61.667 62.100 -0.265 0.000 1.074 357 T CB 0.886 69.511 68.868 -0.404 0.000 0.984 357 T HN 0.538 nan 8.240 nan 0.000 0.495 358 D N 0.640 120.888 120.400 -0.254 0.000 2.396 358 D HA 0.182 4.828 4.640 0.009 0.000 0.225 358 D C 0.333 176.502 176.300 -0.217 0.000 1.121 358 D CA -0.337 53.572 54.000 -0.151 0.000 0.853 358 D CB 0.557 41.309 40.800 -0.079 0.000 1.043 358 D HN 0.533 nan 8.370 nan 0.000 0.500 359 H N 0.799 119.856 119.070 -0.022 0.000 2.539 359 H HA 0.117 4.678 4.556 0.009 0.000 0.267 359 H C 0.667 175.987 175.328 -0.012 0.000 0.982 359 H CA 0.332 56.371 56.048 -0.015 0.000 1.146 359 H CB 0.296 30.051 29.762 -0.012 0.000 1.382 359 H HN 0.297 nan 8.280 nan 0.000 0.577 360 T N -1.840 112.750 114.554 0.061 0.000 2.918 360 T HA 0.322 4.678 4.350 0.009 0.000 0.283 360 T C 0.614 175.321 174.700 0.013 0.000 1.001 360 T CA -1.017 61.108 62.100 0.041 0.000 1.041 360 T CB 1.541 70.433 68.868 0.039 0.000 1.028 360 T HN 0.256 nan 8.240 nan 0.000 0.511 361 R N -0.785 119.721 120.500 0.010 0.000 3.627 361 R HA -0.105 4.240 4.340 0.009 0.000 0.281 361 R C -0.317 175.974 176.300 -0.015 0.000 1.140 361 R CA 0.556 56.653 56.100 -0.004 0.000 0.761 361 R CB -2.583 27.716 30.300 -0.001 0.000 1.181 361 R HN 0.570 nan 8.270 nan 0.000 0.472 362 V N 0.933 120.838 119.914 -0.014 0.000 2.455 362 V HA 0.444 4.570 4.120 0.009 0.000 0.273 362 V C 1.261 177.339 176.094 -0.027 0.000 1.045 362 V CA 0.068 62.356 62.300 -0.021 0.000 0.976 362 V CB 1.192 33.007 31.823 -0.013 0.000 0.993 362 V HN 0.420 nan 8.190 nan 0.000 0.475 363 A N 5.064 127.869 122.820 -0.025 0.000 2.366 363 A HA 0.764 5.089 4.320 0.009 0.000 0.249 363 A C 0.457 178.025 177.584 -0.027 0.000 1.084 363 A CA 0.453 52.474 52.037 -0.027 0.000 0.794 363 A CB 0.560 19.547 19.000 -0.020 0.000 1.034 363 A HN 1.366 nan 8.150 nan 0.000 0.491 364 S N -0.935 114.746 115.700 -0.031 0.000 2.636 364 S HA 0.800 5.275 4.470 0.009 0.000 0.266 364 S C -0.730 173.834 174.600 -0.060 0.000 1.147 364 S CA -0.063 58.112 58.200 -0.041 0.000 0.815 364 S CB 0.784 63.952 63.200 -0.053 0.000 1.119 364 S HN 2.512 nan 8.310 nan 0.000 0.470 365 A N 0.119 122.863 122.820 -0.126 0.000 2.593 365 A HA 0.852 5.177 4.320 0.009 0.000 0.290 365 A C -1.550 175.844 177.584 -0.317 0.000 1.126 365 A CA -0.735 51.140 52.037 -0.270 0.000 0.695 365 A CB 1.594 20.249 19.000 -0.575 0.000 1.290 365 A HN 1.520 nan 8.150 nan 0.000 0.414 366 V N 0.827 120.515 119.914 -0.378 0.000 2.407 366 V HA 0.339 4.464 4.120 0.009 0.000 0.291 366 V C -1.001 174.901 176.094 -0.321 0.000 1.018 366 V CA -0.056 62.097 62.300 -0.246 0.000 0.842 366 V CB 0.897 32.573 31.823 -0.245 0.000 0.996 366 V HN 0.722 nan 8.190 nan 0.000 0.426 367 F N 3.178 123.134 119.950 0.011 0.000 2.783 367 F HA 0.185 4.718 4.527 0.010 0.000 0.338 367 F C 1.526 177.304 175.800 -0.038 0.000 1.178 367 F CA -0.165 57.825 58.000 -0.016 0.000 1.343 367 F CB -0.279 38.712 39.000 -0.016 0.000 1.496 367 F HN 0.557 nan 8.300 nan 0.000 0.583 368 S N -0.352 115.363 115.700 0.024 0.000 2.661 368 S HA 0.666 5.141 4.470 0.009 0.000 0.265 368 S C -0.285 174.310 174.600 -0.008 0.000 1.225 368 S CA -0.720 57.476 58.200 -0.007 0.000 0.986 368 S CB 1.614 64.778 63.200 -0.060 0.000 1.008 368 S HN 0.220 nan 8.310 nan 0.000 0.565 369 I N 1.948 122.507 120.570 -0.017 0.000 2.448 369 I HA 0.362 4.537 4.170 0.009 0.000 0.281 369 I C -2.512 173.594 176.117 -0.018 0.000 1.027 369 I CA -2.140 59.148 61.300 -0.020 0.000 1.111 369 I CB 1.796 39.783 38.000 -0.022 0.000 1.236 369 I HN 0.472 nan 8.210 nan 0.000 0.452 370 P HA 0.343 nan 4.420 nan 0.000 0.276 370 P C -2.620 174.642 177.300 -0.064 0.000 1.261 370 P CA -1.467 61.606 63.100 -0.045 0.000 0.800 370 P CB -0.047 31.617 31.700 -0.060 0.000 1.066 371 P HA 0.389 nan 4.420 nan 0.000 0.280 371 P C -0.659 176.541 177.300 -0.167 0.000 1.272 371 P CA -0.192 62.834 63.100 -0.124 0.000 0.819 371 P CB 1.077 32.705 31.700 -0.119 0.000 1.122 372 I N -0.591 119.850 120.570 -0.215 0.000 2.608 372 I HA 0.575 4.750 4.170 0.009 0.000 0.295 372 I C 0.277 176.300 176.117 -0.158 0.000 1.049 372 I CA -0.613 60.584 61.300 -0.172 0.000 1.063 372 I CB 2.316 40.215 38.000 -0.168 0.000 1.248 372 I HN 0.393 nan 8.210 nan 0.000 0.424 373 G N 2.356 111.107 108.800 -0.082 0.000 2.590 373 G HA2 0.623 4.588 3.960 0.009 0.000 0.310 373 G HA3 0.623 4.588 3.960 0.009 0.000 0.310 373 G C -1.246 173.665 174.900 0.018 0.000 1.347 373 G CA -0.329 44.738 45.100 -0.055 0.000 0.963 373 G HN 0.468 nan 8.290 nan 0.000 0.494 374 T N -0.600 113.972 114.554 0.029 0.000 2.894 374 T HA 0.582 4.937 4.350 0.009 0.000 0.309 374 T C -1.592 173.084 174.700 -0.041 0.000 1.208 374 T CA -0.464 61.657 62.100 0.036 0.000 1.016 374 T CB 1.646 70.642 68.868 0.214 0.000 1.192 374 T HN 1.088 nan 8.240 nan 0.000 0.491 375 C N 2.918 122.136 119.300 -0.137 0.000 2.871 375 C HA 0.841 5.307 4.460 0.009 0.000 0.378 375 C C 0.536 175.434 174.990 -0.154 0.000 1.052 375 C CA 1.105 60.056 59.018 -0.111 0.000 1.250 375 C CB 0.040 27.735 27.740 -0.074 0.000 1.689 375 C HN 1.737 nan 8.230 nan 0.000 0.506 376 G N 4.376 113.135 108.800 -0.069 0.000 2.698 376 G HA2 -0.059 3.907 3.960 0.009 0.000 0.225 376 G HA3 -0.059 3.907 3.960 0.009 0.000 0.225 376 G C -0.873 174.049 174.900 0.036 0.000 1.345 376 G CA -0.371 44.708 45.100 -0.034 0.000 0.871 376 G HN 1.184 nan 8.290 nan 0.000 0.540 377 L N 0.612 121.874 121.223 0.064 0.000 2.439 377 L HA 0.510 4.855 4.340 0.009 0.000 0.269 377 L C 1.446 178.446 176.870 0.216 0.000 1.179 377 L CA -0.519 54.386 54.840 0.109 0.000 0.828 377 L CB 0.477 42.590 42.059 0.091 0.000 1.106 377 L HN 0.686 nan 8.230 nan 0.000 0.467 378 I N -1.245 119.393 120.570 0.114 0.000 2.532 378 I HA 0.181 4.356 4.170 0.009 0.000 0.292 378 I C 1.367 177.513 176.117 0.048 0.000 1.014 378 I CA -0.682 60.628 61.300 0.017 0.000 1.340 378 I CB 1.040 38.981 38.000 -0.098 0.000 1.422 378 I HN 0.851 nan 8.210 nan 0.000 0.528 379 E N 3.413 123.652 120.200 0.064 0.000 2.068 379 E HA -0.335 4.020 4.350 0.009 0.000 0.207 379 E C 1.310 177.848 176.600 -0.104 0.000 1.032 379 E CA 2.379 58.802 56.400 0.040 0.000 0.839 379 E CB -0.475 29.336 29.700 0.185 0.000 0.758 379 E HN 0.842 nan 8.360 nan 0.000 0.457 380 E N 0.634 120.783 120.200 -0.086 0.000 2.169 380 E HA -0.199 4.156 4.350 0.009 0.000 0.202 380 E C 2.186 178.735 176.600 -0.085 0.000 1.016 380 E CA 1.764 58.089 56.400 -0.126 0.000 0.817 380 E CB -0.293 29.373 29.700 -0.056 0.000 0.736 380 E HN 0.236 nan 8.360 nan 0.000 0.462 381 V N 0.104 120.001 119.914 -0.028 0.000 2.788 381 V HA -0.053 4.072 4.120 0.009 0.000 0.251 381 V C 2.003 178.127 176.094 0.050 0.000 1.068 381 V CA 1.210 63.514 62.300 0.007 0.000 1.090 381 V CB -0.392 31.445 31.823 0.024 0.000 0.710 381 V HN 0.365 nan 8.190 nan 0.000 0.467 382 A N 1.033 123.888 122.820 0.058 0.000 1.845 382 A HA -0.190 4.135 4.320 0.009 0.000 0.215 382 A C 2.438 180.120 177.584 0.163 0.000 1.195 382 A CA 2.145 54.269 52.037 0.145 0.000 0.616 382 A CB -0.899 18.146 19.000 0.075 0.000 0.832 382 A HN 0.614 nan 8.150 nan 0.000 0.443 383 S N 0.440 116.136 115.700 -0.006 0.000 2.493 383 S HA -0.131 4.344 4.470 0.009 0.000 0.243 383 S C 1.334 175.951 174.600 0.029 0.000 0.991 383 S CA 1.396 59.585 58.200 -0.020 0.000 0.957 383 S CB -0.244 62.781 63.200 -0.292 0.000 0.756 383 S HN 0.660 nan 8.310 nan 0.000 0.521 384 K N 0.557 120.972 120.400 0.024 0.000 2.353 384 K HA 0.239 4.565 4.320 0.009 0.000 0.195 384 K C 1.417 178.019 176.600 0.003 0.000 1.031 384 K CA -0.048 56.246 56.287 0.012 0.000 1.079 384 K CB 0.246 32.742 32.500 -0.007 0.000 0.857 384 K HN 0.357 nan 8.250 nan 0.000 0.535 385 R N -0.081 120.432 120.500 0.022 0.000 2.344 385 R HA 0.172 4.518 4.340 0.009 0.000 0.209 385 R C -0.133 175.941 176.300 -0.376 0.000 0.886 385 R CA 0.240 56.237 56.100 -0.171 0.000 1.040 385 R CB 0.509 30.676 30.300 -0.222 0.000 1.114 385 R HN 0.048 nan 8.270 nan 0.000 0.547 386 Y N 0.019 120.343 120.300 0.039 0.000 2.462 386 Y HA 0.218 4.773 4.550 0.009 0.000 0.346 386 Y C 1.163 177.108 175.900 0.075 0.000 0.976 386 Y CA -0.954 57.181 58.100 0.059 0.000 1.044 386 Y CB 1.991 40.496 38.460 0.074 0.000 1.230 386 Y HN -0.193 nan 8.280 nan 0.000 0.455 387 E N 1.016 121.347 120.200 0.219 0.000 2.072 387 E HA 0.013 4.368 4.350 0.009 0.000 0.190 387 E C -0.614 176.109 176.600 0.205 0.000 0.982 387 E CA 0.844 57.345 56.400 0.168 0.000 0.803 387 E CB 0.391 30.162 29.700 0.119 0.000 0.755 387 E HN 0.362 nan 8.360 nan 0.000 0.453 388 V N 1.672 121.729 119.914 0.238 0.000 2.407 388 V HA 0.337 4.463 4.120 0.009 0.000 0.291 388 V C -0.592 175.670 176.094 0.280 0.000 1.018 388 V CA -0.787 61.669 62.300 0.260 0.000 0.842 388 V CB 1.662 33.636 31.823 0.253 0.000 0.996 388 V HN -0.123 nan 8.190 nan 0.000 0.426 389 V N 3.798 123.891 119.914 0.298 0.000 2.531 389 V HA 0.837 4.962 4.120 0.009 0.000 0.301 389 V C 0.254 176.478 176.094 0.218 0.000 1.034 389 V CA -0.455 61.994 62.300 0.248 0.000 0.865 389 V CB 1.995 33.980 31.823 0.270 0.000 0.995 389 V HN 0.999 nan 8.190 nan 0.000 0.424 390 A N 4.675 127.546 122.820 0.085 0.000 2.317 390 A HA 0.851 5.176 4.320 0.009 0.000 0.327 390 A C -0.813 176.639 177.584 -0.221 0.000 1.178 390 A CA -0.522 51.366 52.037 -0.248 0.000 0.817 390 A CB 1.471 20.255 19.000 -0.362 0.000 1.189 390 A HN 0.666 nan 8.150 nan 0.000 0.489 391 V N 3.343 122.964 119.914 -0.488 0.000 2.357 391 V HA 0.314 4.439 4.120 0.009 0.000 0.284 391 V C -1.307 174.426 176.094 -0.601 0.000 1.018 391 V CA -0.293 61.763 62.300 -0.408 0.000 0.841 391 V CB 0.631 32.093 31.823 -0.600 0.000 0.991 391 V HN 0.755 nan 8.190 nan 0.000 0.437 392 Y N 5.586 125.712 120.300 -0.291 0.000 2.328 392 Y HA 0.705 5.261 4.550 0.009 0.000 0.337 392 Y C -0.154 175.649 175.900 -0.162 0.000 1.008 392 Y CA -0.813 57.152 58.100 -0.226 0.000 1.129 392 Y CB 1.709 40.082 38.460 -0.144 0.000 1.185 392 Y HN 0.553 nan 8.280 nan 0.000 0.476 393 L N 2.594 123.797 121.223 -0.033 0.000 2.409 393 L HA 0.734 5.079 4.340 0.009 0.000 0.272 393 L C -0.892 176.018 176.870 0.067 0.000 0.980 393 L CA -0.263 54.581 54.840 0.008 0.000 0.826 393 L CB 2.132 44.157 42.059 -0.056 0.000 1.268 393 L HN 0.462 nan 8.230 nan 0.000 0.407 394 S N 2.607 118.387 115.700 0.134 0.000 2.513 394 S HA 0.875 5.350 4.470 0.009 0.000 0.299 394 S C -1.005 173.763 174.600 0.280 0.000 1.087 394 S CA -0.359 57.967 58.200 0.209 0.000 1.012 394 S CB 1.318 64.672 63.200 0.257 0.000 1.044 394 S HN 0.768 nan 8.310 nan 0.000 0.485 395 S N 2.724 118.616 115.700 0.319 0.000 2.575 395 S HA 0.849 5.324 4.470 0.009 0.000 0.278 395 S C -1.584 173.269 174.600 0.421 0.000 1.139 395 S CA -0.602 57.764 58.200 0.277 0.000 0.954 395 S CB 0.656 63.943 63.200 0.146 0.000 1.054 395 S HN 0.640 nan 8.310 nan 0.000 0.483 396 F N -0.676 119.365 119.950 0.151 0.000 2.719 396 F HA 0.616 5.149 4.527 0.009 0.000 0.309 396 F C -0.806 175.078 175.800 0.141 0.000 1.138 396 F CA -0.889 57.184 58.000 0.122 0.000 0.943 396 F CB 0.710 39.769 39.000 0.099 0.000 1.304 396 F HN 0.242 nan 8.300 nan 0.000 0.445 397 T N 3.381 118.045 114.554 0.184 0.000 2.738 397 T HA 0.480 4.835 4.350 0.009 0.000 0.298 397 T C -2.619 172.200 174.700 0.199 0.000 0.962 397 T CA -1.075 61.084 62.100 0.098 0.000 0.972 397 T CB 0.825 69.753 68.868 0.100 0.000 0.928 397 T HN 0.332 nan 8.240 nan 0.000 0.474 398 P HA 0.047 nan 4.420 nan 0.000 0.267 398 P C 1.065 178.449 177.300 0.139 0.000 1.201 398 P CA -0.529 62.688 63.100 0.196 0.000 0.775 398 P CB 0.522 32.283 31.700 0.100 0.000 0.854 399 L N 3.772 125.063 121.223 0.113 0.000 1.978 399 L HA -0.243 4.102 4.340 0.009 0.000 0.218 399 L C 2.261 179.165 176.870 0.057 0.000 1.075 399 L CA 2.294 57.180 54.840 0.075 0.000 0.767 399 L CB -1.414 40.679 42.059 0.056 0.000 0.890 399 L HN 0.523 nan 8.230 nan 0.000 0.434 400 M N -2.549 117.068 119.600 0.028 0.000 2.195 400 M HA -0.236 4.249 4.480 0.009 0.000 0.260 400 M C 1.909 178.201 176.300 -0.013 0.000 1.066 400 M CA 2.033 57.374 55.300 0.068 0.000 1.089 400 M CB -1.045 31.530 32.600 -0.041 0.000 1.377 400 M HN 0.255 nan 8.290 nan 0.000 0.411 401 H N 1.106 120.231 119.070 0.091 0.000 2.529 401 H HA 0.122 4.683 4.556 0.009 0.000 0.277 401 H C 1.806 177.139 175.328 0.008 0.000 0.999 401 H CA 0.909 56.973 56.048 0.028 0.000 1.256 401 H CB -0.157 29.581 29.762 -0.040 0.000 1.402 401 H HN 0.508 nan 8.280 nan 0.000 0.566 402 K N 0.681 121.144 120.400 0.105 0.000 2.025 402 K HA -0.059 4.266 4.320 0.009 0.000 0.207 402 K C 2.152 178.759 176.600 0.011 0.000 1.049 402 K CA 1.278 57.599 56.287 0.057 0.000 0.933 402 K CB -0.486 32.040 32.500 0.044 0.000 0.714 402 K HN 0.284 nan 8.250 nan 0.000 0.438 403 V N 0.498 120.390 119.914 -0.037 0.000 3.235 403 V HA -0.051 4.075 4.120 0.009 0.000 0.259 403 V C 2.034 178.020 176.094 -0.179 0.000 1.133 403 V CA 1.771 63.967 62.300 -0.172 0.000 1.128 403 V CB -0.202 31.401 31.823 -0.367 0.000 0.757 403 V HN 0.276 nan 8.190 nan 0.000 0.469 404 S N 0.031 115.747 115.700 0.027 0.000 2.522 404 S HA 0.294 4.769 4.470 0.009 0.000 0.227 404 S C 1.868 176.546 174.600 0.129 0.000 0.986 404 S CA 0.953 59.259 58.200 0.177 0.000 0.929 404 S CB 0.029 63.462 63.200 0.389 0.000 0.769 404 S HN 1.860 nan 8.310 nan 0.000 0.529 405 G N 0.373 109.221 108.800 0.080 0.000 2.175 405 G HA2 -0.228 3.737 3.960 0.009 0.000 0.244 405 G HA3 -0.228 3.737 3.960 0.009 0.000 0.244 405 G C 0.296 175.236 174.900 0.065 0.000 0.982 405 G CA 0.110 45.251 45.100 0.067 0.000 0.641 405 G HN 0.642 nan 8.290 nan 0.000 0.527 406 S N 1.270 116.983 115.700 0.022 0.000 3.700 406 S HA 0.298 4.773 4.470 0.009 0.000 0.192 406 S C 1.472 175.878 174.600 -0.323 0.000 1.430 406 S CA -0.187 57.862 58.200 -0.252 0.000 0.999 406 S CB 0.566 63.466 63.200 -0.499 0.000 1.411 406 S HN 0.528 nan 8.310 nan 0.000 0.491 407 K N 0.732 121.080 120.400 -0.087 0.000 2.442 407 K HA -0.114 4.211 4.320 0.009 0.000 0.198 407 K C 1.042 177.615 176.600 -0.045 0.000 1.042 407 K CA 0.993 57.263 56.287 -0.029 0.000 0.958 407 K CB -0.304 32.226 32.500 0.050 0.000 0.766 407 K HN 0.799 nan 8.250 nan 0.000 0.474 408 Y N 0.315 120.598 120.300 -0.028 0.000 2.490 408 Y HA 0.221 4.776 4.550 0.009 0.000 0.281 408 Y C 0.312 176.167 175.900 -0.075 0.000 1.174 408 Y CA -0.441 57.635 58.100 -0.040 0.000 1.295 408 Y CB -0.188 38.248 38.460 -0.041 0.000 1.062 408 Y HN -0.251 nan 8.280 nan 0.000 0.522 409 K N 2.362 122.453 120.400 -0.515 0.000 2.307 409 K HA 0.155 4.481 4.320 0.009 0.000 0.240 409 K C -0.304 176.185 176.600 -0.184 0.000 1.214 409 K CA -0.080 55.954 56.287 -0.421 0.000 1.149 409 K CB -0.085 31.924 32.500 -0.819 0.000 1.668 409 K HN 0.189 nan 8.250 nan 0.000 0.314 410 T N 1.518 116.014 114.554 -0.096 0.000 2.919 410 T HA 0.087 4.442 4.350 0.009 0.000 0.302 410 T C -0.345 174.275 174.700 -0.134 0.000 1.031 410 T CA -0.091 61.958 62.100 -0.084 0.000 1.127 410 T CB 0.327 69.171 68.868 -0.041 0.000 0.952 410 T HN 0.205 nan 8.240 nan 0.000 0.540 411 F N 3.458 123.153 119.950 -0.425 0.000 2.410 411 F HA 0.542 5.075 4.527 0.009 0.000 0.349 411 F C -0.586 175.005 175.800 -0.348 0.000 1.117 411 F CA -0.678 57.023 58.000 -0.499 0.000 1.104 411 F CB 0.796 39.200 39.000 -0.994 0.000 1.122 411 F HN 0.205 nan 8.300 nan 0.000 0.483 412 V N 5.780 125.364 119.914 -0.549 0.000 2.448 412 V HA 0.759 4.884 4.120 0.009 0.000 0.295 412 V C -0.386 175.586 176.094 -0.203 0.000 1.025 412 V CA -0.720 61.448 62.300 -0.219 0.000 0.859 412 V CB 1.206 32.924 31.823 -0.176 0.000 0.988 412 V HN 0.937 nan 8.190 nan 0.000 0.431 413 A N 4.874 127.764 122.820 0.117 0.000 2.343 413 A HA 0.877 5.202 4.320 0.009 0.000 0.316 413 A C -0.604 177.060 177.584 0.133 0.000 1.104 413 A CA -0.724 51.427 52.037 0.190 0.000 0.768 413 A CB 1.393 20.634 19.000 0.402 0.000 1.213 413 A HN 0.757 nan 8.150 nan 0.000 0.456 414 K N 2.548 123.013 120.400 0.108 0.000 2.482 414 K HA 0.707 5.032 4.320 0.009 0.000 0.251 414 K C -1.738 174.912 176.600 0.083 0.000 0.936 414 K CA -0.407 55.940 56.287 0.101 0.000 0.791 414 K CB 1.349 33.917 32.500 0.113 0.000 1.213 414 K HN 0.691 nan 8.250 nan 0.000 0.428 415 I N 5.528 126.134 120.570 0.060 0.000 2.498 415 I HA 0.413 4.589 4.170 0.009 0.000 0.290 415 I C -0.590 175.567 176.117 0.067 0.000 1.032 415 I CA -0.963 60.320 61.300 -0.028 0.000 1.073 415 I CB 1.827 39.698 38.000 -0.215 0.000 1.251 415 I HN 0.491 nan 8.210 nan 0.000 0.426 416 I N 5.113 125.696 120.570 0.021 0.000 2.474 416 I HA 0.492 4.668 4.170 0.009 0.000 0.294 416 I C 0.074 176.190 176.117 -0.000 0.000 1.005 416 I CA -0.173 61.165 61.300 0.063 0.000 1.113 416 I CB 2.321 40.375 38.000 0.089 0.000 1.289 416 I HN 0.657 nan 8.210 nan 0.000 0.436 417 T N 0.848 115.430 114.554 0.046 0.000 2.865 417 T HA 0.372 4.727 4.350 0.009 0.000 0.294 417 T C -0.657 174.027 174.700 -0.026 0.000 1.119 417 T CA -0.933 61.161 62.100 -0.009 0.000 1.007 417 T CB 1.706 70.627 68.868 0.089 0.000 1.225 417 T HN 0.382 nan 8.240 nan 0.000 0.515 418 N N 0.173 118.812 118.700 -0.102 0.000 2.521 418 N HA 0.151 4.896 4.740 0.009 0.000 0.236 418 N C 0.752 176.320 175.510 0.097 0.000 1.067 418 N CA -0.142 52.838 53.050 -0.116 0.000 0.939 418 N CB 0.178 38.513 38.487 -0.253 0.000 1.201 418 N HN 0.829 nan 8.380 nan 0.000 0.511 419 H N 2.357 121.474 119.070 0.078 0.000 2.394 419 H HA -0.110 4.451 4.556 0.009 0.000 0.297 419 H C 1.347 176.737 175.328 0.103 0.000 1.113 419 H CA 2.183 58.309 56.048 0.131 0.000 1.277 419 H CB 0.207 30.090 29.762 0.201 0.000 1.370 419 H HN 0.499 nan 8.280 nan 0.000 0.506 420 S N -0.384 115.360 115.700 0.073 0.000 2.374 420 S HA -0.175 4.300 4.470 0.009 0.000 0.227 420 S C 1.312 175.899 174.600 -0.022 0.000 1.037 420 S CA 1.724 59.924 58.200 -0.000 0.000 1.024 420 S CB -0.147 63.092 63.200 0.064 0.000 0.861 420 S HN 0.869 nan 8.310 nan 0.000 0.456 421 D N -2.220 118.186 120.400 0.010 0.000 2.500 421 D HA 0.299 4.944 4.640 0.009 0.000 0.217 421 D C 1.055 177.359 176.300 0.007 0.000 1.159 421 D CA 0.714 54.717 54.000 0.005 0.000 0.828 421 D CB -0.315 40.497 40.800 0.020 0.000 1.039 421 D HN 0.357 nan 8.370 nan 0.000 0.512 422 G N 0.078 108.894 108.800 0.027 0.000 2.176 422 G HA2 -0.274 3.691 3.960 0.009 0.000 0.253 422 G HA3 -0.274 3.691 3.960 0.009 0.000 0.253 422 G C 0.412 175.296 174.900 -0.027 0.000 0.979 422 G CA 0.317 45.436 45.100 0.033 0.000 0.641 422 G HN 0.431 nan 8.290 nan 0.000 0.530 423 T N 1.252 115.786 114.554 -0.033 0.000 2.902 423 T HA 0.382 4.737 4.350 0.009 0.000 0.301 423 T C 0.829 175.467 174.700 -0.102 0.000 1.012 423 T CA 0.199 62.265 62.100 -0.057 0.000 1.151 423 T CB 1.902 70.744 68.868 -0.043 0.000 0.946 423 T HN 0.513 nan 8.240 nan 0.000 0.542 424 V N 5.898 125.738 119.914 -0.124 0.000 2.455 424 V HA 0.126 4.251 4.120 0.009 0.000 0.273 424 V C 1.243 177.265 176.094 -0.121 0.000 1.045 424 V CA 0.013 62.207 62.300 -0.176 0.000 0.976 424 V CB 0.594 32.260 31.823 -0.262 0.000 0.993 424 V HN 0.823 nan 8.190 nan 0.000 0.475 425 L N 3.896 125.042 121.223 -0.127 0.000 2.354 425 L HA 0.466 4.811 4.340 0.009 0.000 0.212 425 L C 1.062 177.892 176.870 -0.066 0.000 1.091 425 L CA 0.753 55.534 54.840 -0.098 0.000 0.828 425 L CB 0.167 42.143 42.059 -0.138 0.000 0.973 425 L HN 0.799 nan 8.230 nan 0.000 0.461 426 G N -0.525 108.216 108.800 -0.099 0.000 2.733 426 G HA2 0.508 4.473 3.960 0.009 0.000 0.297 426 G HA3 0.508 4.473 3.960 0.009 0.000 0.297 426 G C -1.911 172.811 174.900 -0.298 0.000 1.452 426 G CA -0.310 44.678 45.100 -0.187 0.000 0.940 426 G HN -0.288 nan 8.290 nan 0.000 0.547 427 V N 3.169 122.805 119.914 -0.462 0.000 2.531 427 V HA 0.582 4.707 4.120 0.009 0.000 0.301 427 V C -0.939 174.826 176.094 -0.548 0.000 1.034 427 V CA -0.863 61.240 62.300 -0.327 0.000 0.865 427 V CB 1.657 33.433 31.823 -0.077 0.000 0.995 427 V HN 0.793 nan 8.190 nan 0.000 0.424 428 H N 5.607 124.686 119.070 0.014 0.000 2.609 428 H HA 0.680 5.241 4.556 0.009 0.000 0.344 428 H C -1.054 174.256 175.328 -0.030 0.000 1.040 428 H CA -0.468 55.580 56.048 -0.000 0.000 1.216 428 H CB 2.327 32.088 29.762 -0.003 0.000 1.529 428 H HN 0.435 nan 8.280 nan 0.000 0.519 429 L N 2.936 124.176 121.223 0.027 0.000 2.354 429 L HA 0.503 4.848 4.340 0.009 0.000 0.264 429 L C -0.895 175.826 176.870 -0.249 0.000 1.008 429 L CA -1.156 53.602 54.840 -0.137 0.000 0.819 429 L CB 2.479 44.488 42.059 -0.083 0.000 1.339 429 L HN 0.238 nan 8.230 nan 0.000 0.420 430 L N 1.397 122.310 121.223 -0.516 0.000 2.438 430 L HA 0.988 5.334 4.340 0.009 0.000 0.270 430 L C -0.344 176.098 176.870 -0.713 0.000 0.972 430 L CA 0.291 54.862 54.840 -0.448 0.000 0.831 430 L CB 1.753 43.626 42.059 -0.310 0.000 1.273 430 L HN 0.770 nan 8.230 nan 0.000 0.405 431 G N 2.675 111.261 108.800 -0.356 0.000 2.326 431 G HA2 0.076 4.041 3.960 0.009 0.000 0.413 431 G HA3 0.076 4.041 3.960 0.009 0.000 0.413 431 G C -1.729 173.233 174.900 0.103 0.000 1.444 431 G CA -0.941 44.095 45.100 -0.106 0.000 1.002 431 G HN 0.629 nan 8.290 nan 0.000 0.649 432 D N 0.366 120.878 120.400 0.186 0.000 2.571 432 D HA 0.116 4.762 4.640 0.009 0.000 0.231 432 D C 1.302 177.709 176.300 0.178 0.000 1.133 432 D CA 1.465 55.560 54.000 0.158 0.000 0.862 432 D CB 0.159 41.064 40.800 0.175 0.000 1.179 432 D HN 0.707 nan 8.370 nan 0.000 0.474 433 N N 0.168 118.941 118.700 0.121 0.000 2.828 433 N HA -0.285 4.460 4.740 0.009 0.000 0.248 433 N C 0.955 176.534 175.510 0.115 0.000 1.044 433 N CA 0.690 53.806 53.050 0.110 0.000 0.851 433 N CB -0.920 37.622 38.487 0.092 0.000 1.136 433 N HN 0.470 nan 8.380 nan 0.000 0.572 434 A N 0.618 123.500 122.820 0.104 0.000 1.883 434 A HA -0.074 4.251 4.320 0.009 0.000 0.217 434 A C -0.252 177.339 177.584 0.011 0.000 1.186 434 A CA 2.018 54.097 52.037 0.070 0.000 0.624 434 A CB -1.166 17.819 19.000 -0.026 0.000 0.822 434 A HN 0.292 nan 8.150 nan 0.000 0.444 435 P HA -0.175 nan 4.420 nan 0.000 0.216 435 P C 1.221 178.536 177.300 0.026 0.000 1.153 435 P CA 1.417 64.472 63.100 -0.076 0.000 0.858 435 P CB -0.058 31.569 31.700 -0.122 0.000 0.789 436 E N -0.673 119.564 120.200 0.062 0.000 2.107 436 E HA -0.082 4.274 4.350 0.009 0.000 0.191 436 E C 2.169 178.793 176.600 0.041 0.000 0.982 436 E CA 0.902 57.337 56.400 0.057 0.000 0.809 436 E CB -0.690 29.045 29.700 0.059 0.000 0.756 436 E HN 0.347 nan 8.360 nan 0.000 0.459 437 I N 0.714 121.316 120.570 0.054 0.000 2.226 437 I HA -0.239 3.936 4.170 0.009 0.000 0.245 437 I C 2.484 178.622 176.117 0.036 0.000 1.100 437 I CA 0.635 61.968 61.300 0.055 0.000 1.374 437 I CB -0.214 37.852 38.000 0.110 0.000 1.057 437 I HN 0.018 nan 8.210 nan 0.000 0.413 438 I N 0.882 121.470 120.570 0.030 0.000 2.454 438 I HA -0.302 3.874 4.170 0.009 0.000 0.254 438 I C 2.482 178.599 176.117 -0.000 0.000 1.156 438 I CA 1.369 62.676 61.300 0.013 0.000 1.433 438 I CB -0.265 37.734 38.000 -0.002 0.000 1.082 438 I HN 0.218 nan 8.210 nan 0.000 0.432 439 Q N 0.603 120.404 119.800 0.001 0.000 2.014 439 Q HA -0.188 4.157 4.340 0.009 0.000 0.207 439 Q C 2.247 178.236 176.000 -0.018 0.000 0.993 439 Q CA 2.519 58.319 55.803 -0.005 0.000 0.850 439 Q CB -1.141 27.598 28.738 0.002 0.000 0.916 439 Q HN 0.488 nan 8.270 nan 0.000 0.417 440 G N 0.380 109.163 108.800 -0.028 0.000 2.432 440 G HA2 -0.172 3.793 3.960 0.009 0.000 0.219 440 G HA3 -0.172 3.793 3.960 0.009 0.000 0.219 440 G C 1.282 176.142 174.900 -0.066 0.000 1.135 440 G CA 0.820 45.890 45.100 -0.050 0.000 0.767 440 G HN 0.392 nan 8.290 nan 0.000 0.550 441 I N 1.847 122.384 120.570 -0.054 0.000 2.493 441 I HA -0.070 4.106 4.170 0.009 0.000 0.254 441 I C 2.907 179.017 176.117 -0.010 0.000 1.160 441 I CA 1.181 62.456 61.300 -0.041 0.000 1.445 441 I CB -1.353 36.654 38.000 0.011 0.000 1.086 441 I HN 0.229 nan 8.210 nan 0.000 0.433 442 G N 1.315 110.106 108.800 -0.016 0.000 2.402 442 G HA2 -0.170 3.796 3.960 0.009 0.000 0.216 442 G HA3 -0.170 3.796 3.960 0.009 0.000 0.216 442 G C 1.785 176.675 174.900 -0.016 0.000 1.162 442 G CA 0.355 45.446 45.100 -0.014 0.000 0.777 442 G HN 0.347 nan 8.290 nan 0.000 0.539 443 I N 0.453 121.007 120.570 -0.026 0.000 2.226 443 I HA -0.198 3.978 4.170 0.009 0.000 0.245 443 I C 2.811 178.912 176.117 -0.027 0.000 1.100 443 I CA 0.508 61.791 61.300 -0.029 0.000 1.374 443 I CB -0.451 37.526 38.000 -0.038 0.000 1.057 443 I HN 0.166 nan 8.210 nan 0.000 0.413 444 C N 0.911 120.188 119.300 -0.038 0.000 2.398 444 C HA -0.170 4.295 4.460 0.009 0.000 0.276 444 C C 2.608 177.616 174.990 0.029 0.000 1.222 444 C CA 0.820 59.823 59.018 -0.025 0.000 1.746 444 C CB -1.085 26.610 27.740 -0.075 0.000 2.039 444 C HN 0.466 nan 8.230 nan 0.000 0.470 445 L N 0.143 121.389 121.223 0.038 0.000 2.551 445 L HA -0.026 4.319 4.340 0.009 0.000 0.228 445 L C 2.289 179.167 176.870 0.013 0.000 1.153 445 L CA 0.753 55.613 54.840 0.033 0.000 0.851 445 L CB -0.541 41.531 42.059 0.022 0.000 0.959 445 L HN 0.228 nan 8.230 nan 0.000 0.451 446 K N 0.419 120.821 120.400 0.003 0.000 2.314 446 K HA 0.152 4.477 4.320 0.009 0.000 0.198 446 K C 1.568 178.168 176.600 -0.000 0.000 1.045 446 K CA 0.764 57.050 56.287 -0.002 0.000 0.988 446 K CB 0.113 32.606 32.500 -0.011 0.000 0.783 446 K HN 0.291 nan 8.250 nan 0.000 0.484 447 L N 1.215 122.438 121.223 0.000 0.000 2.629 447 L HA 0.123 4.469 4.340 0.009 0.000 0.230 447 L C -0.301 176.574 176.870 0.007 0.000 1.151 447 L CA -0.122 54.718 54.840 -0.001 0.000 0.924 447 L CB -0.328 41.725 42.059 -0.010 0.000 1.137 447 L HN 0.194 nan 8.230 nan 0.000 0.457 448 N N 0.867 119.575 118.700 0.014 0.000 2.727 448 N HA -0.174 4.572 4.740 0.009 0.000 0.249 448 N C 0.404 175.925 175.510 0.019 0.000 1.048 448 N CA 0.719 53.779 53.050 0.016 0.000 0.714 448 N CB -0.620 37.875 38.487 0.014 0.000 0.959 448 N HN 0.424 nan 8.380 nan 0.000 0.544 449 A N 0.711 123.556 122.820 0.041 0.000 2.448 449 A HA 0.307 4.632 4.320 0.009 0.000 0.239 449 A C 0.768 178.377 177.584 0.042 0.000 1.080 449 A CA 0.376 52.456 52.037 0.071 0.000 0.779 449 A CB 0.512 19.617 19.000 0.174 0.000 1.026 449 A HN 0.355 nan 8.150 nan 0.000 0.499 450 K N 1.057 121.467 120.400 0.017 0.000 2.385 450 K HA 0.485 4.811 4.320 0.009 0.000 0.248 450 K C 0.354 176.864 176.600 -0.151 0.000 0.955 450 K CA -0.889 55.356 56.287 -0.070 0.000 0.816 450 K CB 1.424 33.888 32.500 -0.061 0.000 1.250 450 K HN 0.324 nan 8.250 nan 0.000 0.434 451 I N 2.278 122.672 120.570 -0.294 0.000 2.227 451 I HA -0.403 3.772 4.170 0.009 0.000 0.250 451 I C 2.172 177.931 176.117 -0.596 0.000 1.087 451 I CA 2.483 63.502 61.300 -0.469 0.000 1.352 451 I CB -0.235 37.506 38.000 -0.433 0.000 1.043 451 I HN 0.883 nan 8.210 nan 0.000 0.425 452 S N -0.737 114.591 115.700 -0.621 0.000 2.402 452 S HA -0.177 4.298 4.470 0.009 0.000 0.229 452 S C 1.776 175.991 174.600 -0.641 0.000 1.021 452 S CA 1.213 58.762 58.200 -1.085 0.000 0.974 452 S CB -0.730 62.205 63.200 -0.441 0.000 0.800 452 S HN 0.556 nan 8.310 nan 0.000 0.484 453 D N 0.628 120.875 120.400 -0.255 0.000 2.178 453 D HA -0.000 4.645 4.640 0.009 0.000 0.202 453 D C 1.340 177.615 176.300 -0.042 0.000 0.974 453 D CA 0.861 54.803 54.000 -0.096 0.000 0.841 453 D CB -0.234 40.560 40.800 -0.010 0.000 0.953 453 D HN 0.391 nan 8.370 nan 0.000 0.478 454 F N 1.268 121.042 119.950 -0.293 0.000 2.009 454 F HA -0.164 4.369 4.527 0.009 0.000 0.293 454 F C 2.421 178.143 175.800 -0.130 0.000 1.156 454 F CA 0.689 58.578 58.000 -0.184 0.000 1.168 454 F CB -1.634 37.269 39.000 -0.161 0.000 0.981 454 F HN 0.018 nan 8.300 nan 0.000 0.475 455 Y N -0.313 120.075 120.300 0.147 0.000 2.639 455 Y HA -0.106 4.449 4.550 0.009 0.000 0.289 455 Y C 1.270 177.187 175.900 0.030 0.000 1.155 455 Y CA 0.746 58.880 58.100 0.056 0.000 1.379 455 Y CB -1.831 36.641 38.460 0.020 0.000 0.967 455 Y HN 0.078 nan 8.280 nan 0.000 0.569 456 N N -0.210 118.538 118.700 0.080 0.000 2.280 456 N HA 0.047 4.792 4.740 0.009 0.000 0.192 456 N C -0.332 175.198 175.510 0.034 0.000 1.109 456 N CA 0.421 53.526 53.050 0.091 0.000 0.855 456 N CB 0.187 38.691 38.487 0.029 0.000 0.974 456 N HN 0.265 nan 8.380 nan 0.000 0.482 457 T N 1.037 115.600 114.554 0.016 0.000 2.889 457 T HA 0.396 4.752 4.350 0.009 0.000 0.291 457 T C 0.759 175.460 174.700 0.002 0.000 0.995 457 T CA -0.312 61.777 62.100 -0.018 0.000 1.092 457 T CB 1.496 70.323 68.868 -0.069 0.000 0.954 457 T HN -0.069 nan 8.240 nan 0.000 0.506 458 I N 2.168 122.732 120.570 -0.009 0.000 2.474 458 I HA 0.363 4.538 4.170 0.009 0.000 0.287 458 I C 1.298 177.409 176.117 -0.010 0.000 1.048 458 I CA -0.162 61.135 61.300 -0.006 0.000 1.383 458 I CB 0.818 38.813 38.000 -0.008 0.000 1.412 458 I HN 0.669 nan 8.210 nan 0.000 0.531 459 G N 5.032 113.828 108.800 -0.006 0.000 2.572 459 G HA2 0.441 4.407 3.960 0.009 0.000 0.261 459 G HA3 0.441 4.407 3.960 0.009 0.000 0.261 459 G C -0.559 174.350 174.900 0.015 0.000 1.197 459 G CA -0.423 44.677 45.100 -0.000 0.000 0.870 459 G HN 0.381 nan 8.290 nan 0.000 0.548 460 V N 1.246 121.172 119.914 0.021 0.000 2.383 460 V HA 0.318 4.443 4.120 0.009 0.000 0.275 460 V C -0.251 175.890 176.094 0.079 0.000 1.036 460 V CA -0.502 61.816 62.300 0.031 0.000 0.889 460 V CB 0.760 32.584 31.823 0.002 0.000 0.985 460 V HN 0.836 nan 8.190 nan 0.000 0.459 461 H N 6.130 125.181 119.070 -0.033 0.000 2.572 461 H HA 0.785 5.346 4.556 0.009 0.000 0.359 461 H C -2.502 172.809 175.328 -0.029 0.000 1.134 461 H CA -1.703 54.324 56.048 -0.035 0.000 1.187 461 H CB 2.233 31.975 29.762 -0.034 0.000 1.597 461 H HN 0.569 nan 8.280 nan 0.000 0.524 462 P HA 0.393 nan 4.420 nan 0.000 0.301 462 P C -1.358 175.824 177.300 -0.197 0.000 1.337 462 P CA -0.617 62.136 63.100 -0.578 0.000 0.889 462 P CB 1.867 33.101 31.700 -0.777 0.000 1.050 463 T N -2.499 112.000 114.554 -0.091 0.000 2.792 463 T HA 0.343 4.699 4.350 0.009 0.000 0.303 463 T C 0.710 175.365 174.700 -0.075 0.000 1.310 463 T CA -0.487 61.571 62.100 -0.071 0.000 1.007 463 T CB 0.886 69.726 68.868 -0.046 0.000 1.335 463 T HN 0.047 nan 8.240 nan 0.000 0.504 464 S N 0.246 115.871 115.700 -0.124 0.000 2.362 464 S HA 0.098 4.573 4.470 0.009 0.000 0.221 464 S C 2.565 177.055 174.600 -0.183 0.000 1.032 464 S CA 1.019 59.059 58.200 -0.267 0.000 0.973 464 S CB -0.935 61.870 63.200 -0.658 0.000 0.849 464 S HN 0.979 nan 8.310 nan 0.000 0.465 465 A N 2.402 125.174 122.820 -0.079 0.000 1.971 465 A HA -0.297 4.028 4.320 0.009 0.000 0.222 465 A C 1.989 179.585 177.584 0.021 0.000 1.182 465 A CA 2.154 54.199 52.037 0.013 0.000 0.649 465 A CB -0.958 18.050 19.000 0.013 0.000 0.818 465 A HN 0.799 nan 8.150 nan 0.000 0.458 466 E N -0.797 119.399 120.200 -0.006 0.000 2.219 466 E HA -0.280 4.076 4.350 0.009 0.000 0.198 466 E C 1.498 178.101 176.600 0.006 0.000 0.998 466 E CA 1.324 57.726 56.400 0.003 0.000 0.818 466 E CB -0.322 29.387 29.700 0.016 0.000 0.741 466 E HN 0.549 nan 8.360 nan 0.000 0.477 467 E N 1.213 121.408 120.200 -0.008 0.000 2.097 467 E HA -0.178 4.178 4.350 0.009 0.000 0.196 467 E C 2.293 178.952 176.600 0.099 0.000 1.000 467 E CA 1.112 57.516 56.400 0.007 0.000 0.804 467 E CB -0.366 29.375 29.700 0.069 0.000 0.740 467 E HN 0.460 nan 8.360 nan 0.000 0.454 468 L N -0.250 121.066 121.223 0.155 0.000 2.129 468 L HA -0.236 4.109 4.340 0.009 0.000 0.212 468 L C 2.227 179.241 176.870 0.240 0.000 1.087 468 L CA 0.931 55.905 54.840 0.223 0.000 0.757 468 L CB -0.410 41.801 42.059 0.254 0.000 0.896 468 L HN 0.132 nan 8.230 nan 0.000 0.434 469 C N -0.698 118.688 119.300 0.143 0.000 2.578 469 C HA 0.096 4.562 4.460 0.009 0.000 0.285 469 C C 1.864 176.936 174.990 0.138 0.000 1.297 469 C CA 0.431 59.534 59.018 0.142 0.000 1.690 469 C CB -1.454 26.321 27.740 0.059 0.000 1.773 469 C HN 0.611 nan 8.230 nan 0.000 0.594 470 S N -1.293 114.470 115.700 0.106 0.000 2.902 470 S HA 0.423 4.899 4.470 0.009 0.000 0.250 470 S C -0.309 174.321 174.600 0.051 0.000 1.046 470 S CA -0.343 57.894 58.200 0.061 0.000 1.069 470 S CB -0.356 62.843 63.200 -0.002 0.000 0.967 470 S HN 0.452 nan 8.310 nan 0.000 0.530 471 M N 2.362 122.015 119.600 0.089 0.000 2.055 471 M HA 0.473 4.959 4.480 0.009 0.000 0.346 471 M C 0.933 177.290 176.300 0.095 0.000 1.074 471 M CA -0.318 55.036 55.300 0.091 0.000 1.009 471 M CB 1.210 33.862 32.600 0.086 0.000 1.423 471 M HN 0.243 nan 8.290 nan 0.000 0.410 472 R N 0.197 120.718 120.500 0.035 0.000 2.250 472 R HA 0.191 4.537 4.340 0.009 0.000 0.194 472 R C -0.055 176.339 176.300 0.157 0.000 0.927 472 R CA 0.515 56.555 56.100 -0.100 0.000 1.052 472 R CB 0.501 30.560 30.300 -0.401 0.000 1.055 472 R HN 0.438 nan 8.270 nan 0.000 0.537 473 T N 3.373 118.022 114.554 0.159 0.000 2.786 473 T HA 0.347 4.702 4.350 0.009 0.000 0.283 473 T C -2.626 171.964 174.700 -0.184 0.000 0.992 473 T CA -1.636 60.491 62.100 0.045 0.000 0.954 473 T CB 2.337 71.198 68.868 -0.011 0.000 0.934 473 T HN -0.123 nan 8.240 nan 0.000 0.440 474 P HA 0.224 nan 4.420 nan 0.000 0.269 474 P C 0.393 177.289 177.300 -0.673 0.000 1.209 474 P CA -0.152 62.268 63.100 -1.132 0.000 0.776 474 P CB 0.584 31.415 31.700 -1.449 0.000 0.876 475 S N 0.959 116.271 115.700 -0.647 0.000 2.425 475 S HA 0.064 4.539 4.470 0.009 0.000 0.225 475 S C 0.252 174.654 174.600 -0.330 0.000 1.024 475 S CA 0.867 58.833 58.200 -0.391 0.000 0.951 475 S CB -0.558 62.446 63.200 -0.327 0.000 0.796 475 S HN 0.688 nan 8.310 nan 0.000 0.498 476 Y N -1.820 118.159 120.300 -0.534 0.000 2.750 476 Y HA 0.714 5.269 4.550 0.009 0.000 0.335 476 Y C -1.721 173.722 175.900 -0.761 0.000 1.252 476 Y CA -2.573 55.241 58.100 -0.476 0.000 1.064 476 Y CB 0.297 38.599 38.460 -0.262 0.000 1.321 476 Y HN -0.073 nan 8.280 nan 0.000 0.451 477 Y N -0.764 119.559 120.300 0.038 0.000 2.669 477 Y HA 0.709 5.264 4.550 0.009 0.000 0.335 477 Y C -1.541 174.266 175.900 -0.155 0.000 1.116 477 Y CA -1.805 56.271 58.100 -0.040 0.000 1.081 477 Y CB 1.787 40.199 38.460 -0.081 0.000 1.297 477 Y HN 0.591 nan 8.280 nan 0.000 0.484 478 Y N 0.275 120.740 120.300 0.275 0.000 2.326 478 Y HA 0.603 5.159 4.550 0.009 0.000 0.329 478 Y C -0.956 175.040 175.900 0.159 0.000 0.973 478 Y CA -1.129 57.078 58.100 0.177 0.000 1.162 478 Y CB 1.785 40.335 38.460 0.150 0.000 1.147 478 Y HN 0.228 nan 8.280 nan 0.000 0.456 479 V N 3.990 124.048 119.914 0.239 0.000 2.334 479 V HA 0.285 4.410 4.120 0.009 0.000 0.281 479 V C -0.070 176.114 176.094 0.150 0.000 1.016 479 V CA -1.731 60.668 62.300 0.166 0.000 0.832 479 V CB 1.182 33.061 31.823 0.093 0.000 0.999 479 V HN 0.750 nan 8.190 nan 0.000 0.439 480 K N 4.008 124.495 120.400 0.145 0.000 3.490 480 K HA -0.251 4.075 4.320 0.009 0.000 0.273 480 K C 1.292 177.962 176.600 0.118 0.000 0.916 480 K CA 0.720 57.072 56.287 0.110 0.000 0.718 480 K CB -1.280 31.266 32.500 0.075 0.000 1.477 480 K HN 1.554 nan 8.250 nan 0.000 0.452 481 G N -0.310 108.586 108.800 0.159 0.000 2.196 481 G HA2 -0.369 3.596 3.960 0.009 0.000 0.268 481 G HA3 -0.369 3.596 3.960 0.009 0.000 0.268 481 G C -0.055 174.996 174.900 0.252 0.000 0.975 481 G CA 1.094 46.294 45.100 0.167 0.000 0.648 481 G HN 0.571 nan 8.290 nan 0.000 0.538 482 E N -0.181 120.142 120.200 0.205 0.000 2.248 482 E HA 0.562 4.917 4.350 0.009 0.000 0.272 482 E C 0.070 176.727 176.600 0.095 0.000 1.008 482 E CA -0.769 55.713 56.400 0.137 0.000 0.856 482 E CB 1.230 30.970 29.700 0.066 0.000 1.120 482 E HN 0.213 nan 8.360 nan 0.000 0.397 483 K N 2.984 123.353 120.400 -0.053 0.000 2.262 483 K HA 0.245 4.570 4.320 0.009 0.000 0.282 483 K C -0.663 175.858 176.600 -0.132 0.000 1.066 483 K CA -0.106 56.014 56.287 -0.280 0.000 0.901 483 K CB 0.447 32.696 32.500 -0.418 0.000 1.089 483 K HN 0.429 nan 8.250 nan 0.000 0.476 484 M N 2.345 121.912 119.600 -0.054 0.000 2.762 484 M HA 0.451 4.936 4.480 0.009 0.000 0.306 484 M C -0.544 175.823 176.300 0.112 0.000 1.223 484 M CA -0.765 54.542 55.300 0.013 0.000 0.896 484 M CB 1.961 34.556 32.600 -0.008 0.000 1.684 484 M HN 0.577 nan 8.290 nan 0.000 0.491 485 E N 0.160 120.412 120.200 0.087 0.000 2.413 485 E HA 0.370 4.725 4.350 0.009 0.000 0.277 485 E C -1.500 175.143 176.600 0.072 0.000 0.958 485 E CA -0.844 55.641 56.400 0.141 0.000 0.779 485 E CB 3.088 32.834 29.700 0.077 0.000 1.278 485 E HN 0.414 nan 8.360 nan 0.000 0.456 486 K N 2.582 123.043 120.400 0.102 0.000 2.262 486 K HA 0.228 4.553 4.320 0.009 0.000 0.282 486 K C -1.419 175.198 176.600 0.028 0.000 1.066 486 K CA -1.350 54.961 56.287 0.040 0.000 0.901 486 K CB 1.023 33.563 32.500 0.066 0.000 1.089 486 K HN 0.373 nan 8.250 nan 0.000 0.476 487 P HA -0.162 nan 4.420 nan 0.000 0.216 487 P C 0.219 177.526 177.300 0.011 0.000 1.153 487 P CA 1.181 64.286 63.100 0.008 0.000 0.858 487 P CB 0.347 32.047 31.700 0.000 0.000 0.789 488 S N 0.000 115.706 115.700 0.010 0.000 2.498 488 S HA 0.000 4.475 4.470 0.009 0.000 0.327 488 S CA 0.000 nan 58.200 nan 0.000 1.107 488 S CB 0.000 nan 63.200 nan 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517