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 2wx2_1_A DATA FIRST_RESID 26 DATA SEQUENCE TTRPTDPPVY PVTVPFLGHI VQFGKNPLEF MQRCKRDLKS GVFTISIGGQ DATA SEQUENCE RVTIVGDPHE HSRFFSPRNE ILSPREVYTI MTPVFGEGVA YAAPYPRMRE DATA SEQUENCE QLNFLAEELT IAKFQNFVPA IQHEVRKFMA ENWKEDEGVI NLLEDCGAMI DATA SEQUENCE INTACQCLFG EDLRKRLNAR HFAQLLSKME SSLIPAAVFM PWLLRLPLPX DATA SEQUENCE XXRCREARAE LQKILGEIIV AREKEXXXXX XXXSDLLGGL LKAVYRDGTR DATA SEQUENCE MSLHEVCGMI VAAMFAGQHT STITTSWSML HLMHPKNKKW LDKLHKEIDE DATA SEQUENCE FPAQLNYDNV MDEMPFAERC VRESIRRDPP LLMVMRMVKA EVKVGSYVVP DATA SEQUENCE KGDIIACSPL LSHHDEEAFP NPRLWDPERD EKVDGAFIGF GAGVHKCIGQ DATA SEQUENCE KFALLQVKTI LATAFREYDF QLLRDEVPDP DYHTMVVGPT LNQCLVKYTR DATA SEQUENCE KK 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.698 174.700 -0.003 0.000 1.109 26 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 26 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 27 T N 0.769 115.322 114.554 -0.001 0.000 2.904 27 T HA 0.739 5.139 4.350 0.084 0.000 0.290 27 T C -0.028 174.677 174.700 0.007 0.000 1.018 27 T CA -0.555 61.547 62.100 0.002 0.000 1.075 27 T CB 1.573 70.443 68.868 0.004 0.000 0.986 27 T HN 0.492 nan 8.240 nan 0.000 0.523 28 R N 2.122 122.629 120.500 0.012 0.000 2.732 28 R HA 0.413 4.804 4.340 0.084 0.000 0.278 28 R C -1.887 174.431 176.300 0.030 0.000 0.976 28 R CA -2.313 53.798 56.100 0.018 0.000 0.963 28 R CB 0.962 31.273 30.300 0.019 0.000 1.150 28 R HN 0.364 nan 8.270 nan 0.000 0.478 29 P HA -0.130 nan 4.420 nan 0.000 0.222 29 P C 0.633 177.973 177.300 0.067 0.000 1.147 29 P CA 1.198 64.323 63.100 0.042 0.000 0.790 29 P CB 0.242 31.962 31.700 0.033 0.000 0.780 30 T N -4.636 109.962 114.554 0.072 0.000 3.040 30 T HA 0.072 4.472 4.350 0.084 0.000 0.250 30 T C 0.237 175.026 174.700 0.149 0.000 1.058 30 T CA -0.443 61.727 62.100 0.117 0.000 0.988 30 T CB -0.835 68.090 68.868 0.095 0.000 0.993 30 T HN 0.127 nan 8.240 nan 0.000 0.519 31 D N 2.323 122.766 120.400 0.072 0.000 2.372 31 D HA 0.374 5.065 4.640 0.084 0.000 0.243 31 D C -2.617 173.607 176.300 -0.128 0.000 1.121 31 D CA -1.957 52.045 54.000 0.004 0.000 0.898 31 D CB -0.103 40.684 40.800 -0.021 0.000 1.202 31 D HN 0.068 nan 8.370 nan 0.000 0.428 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C -2.340 174.728 177.300 -0.388 0.000 1.233 32 P CA -0.806 61.755 63.100 -0.899 0.000 0.795 32 P CB -0.614 30.699 31.700 -0.645 0.000 0.936 33 P HA 0.046 nan 4.420 nan 0.000 0.269 33 P C -0.804 176.501 177.300 0.009 0.000 1.215 33 P CA 0.392 63.451 63.100 -0.069 0.000 0.780 33 P CB 0.390 32.087 31.700 -0.004 0.000 0.898 34 V N 2.976 122.916 119.914 0.043 0.000 2.656 34 V HA 0.267 4.438 4.120 0.084 0.000 0.307 34 V C -0.865 175.308 176.094 0.132 0.000 1.051 34 V CA -0.565 61.789 62.300 0.089 0.000 0.893 34 V CB 1.791 33.640 31.823 0.042 0.000 0.999 34 V HN 0.448 nan 8.190 nan 0.000 0.426 35 Y N 7.071 127.395 120.300 0.040 0.000 2.388 35 Y HA 0.557 5.157 4.550 0.084 0.000 0.328 35 Y C -2.382 173.547 175.900 0.049 0.000 0.963 35 Y CA -2.573 55.539 58.100 0.020 0.000 1.240 35 Y CB 1.981 40.443 38.460 0.003 0.000 1.118 35 Y HN 0.472 nan 8.280 nan 0.000 0.484 36 P HA 0.204 nan 4.420 nan 0.000 0.276 36 P C -1.155 176.092 177.300 -0.088 0.000 1.230 36 P CA 0.047 63.100 63.100 -0.078 0.000 0.776 36 P CB 1.398 33.019 31.700 -0.133 0.000 0.888 37 V N -0.722 119.238 119.914 0.075 0.000 3.007 37 V HA 0.633 4.804 4.120 0.084 0.000 0.311 37 V C -0.018 176.136 176.094 0.099 0.000 1.120 37 V CA -0.710 61.646 62.300 0.093 0.000 0.980 37 V CB 1.630 33.669 31.823 0.359 0.000 1.033 37 V HN 0.452 nan 8.190 nan 0.000 0.429 38 T N 0.945 115.553 114.554 0.091 0.000 2.882 38 T HA 0.316 4.716 4.350 0.084 0.000 0.287 38 T C 1.063 175.878 174.700 0.192 0.000 1.014 38 T CA 0.573 62.742 62.100 0.116 0.000 1.049 38 T CB 1.552 70.473 68.868 0.088 0.000 1.001 38 T HN 1.406 nan 8.240 nan 0.000 0.525 39 V N 3.916 123.924 119.914 0.155 0.000 2.307 39 V HA 0.026 4.196 4.120 0.084 0.000 0.245 39 V C -0.967 175.234 176.094 0.178 0.000 1.045 39 V CA 1.145 63.554 62.300 0.182 0.000 1.024 39 V CB -1.469 30.440 31.823 0.144 0.000 0.651 39 V HN 0.698 nan 8.190 nan 0.000 0.449 40 P HA -0.231 nan 4.420 nan 0.000 0.215 40 P C 1.828 179.198 177.300 0.117 0.000 1.163 40 P CA 2.326 65.495 63.100 0.115 0.000 0.894 40 P CB -0.370 31.382 31.700 0.087 0.000 0.791 41 F N -0.281 119.676 119.950 0.011 0.000 2.134 41 F HA -0.176 4.401 4.527 0.083 0.000 0.299 41 F C 1.978 177.753 175.800 -0.041 0.000 1.097 41 F CA 1.204 59.196 58.000 -0.013 0.000 1.264 41 F CB -0.711 38.287 39.000 -0.004 0.000 1.001 41 F HN -0.217 nan 8.300 nan 0.000 0.479 42 L N 0.504 121.781 121.223 0.090 0.000 2.162 42 L HA 0.216 4.606 4.340 0.084 0.000 0.205 42 L C 2.507 179.237 176.870 -0.233 0.000 1.086 42 L CA 1.827 56.585 54.840 -0.136 0.000 0.778 42 L CB -1.450 40.656 42.059 0.078 0.000 0.928 42 L HN 0.190 nan 8.230 nan 0.000 0.446 43 G N -1.250 107.539 108.800 -0.017 0.000 2.491 43 G HA2 -0.381 3.630 3.960 0.084 0.000 0.218 43 G HA3 -0.381 3.630 3.960 0.084 0.000 0.218 43 G C 1.698 176.558 174.900 -0.068 0.000 1.180 43 G CA 1.111 46.223 45.100 0.020 0.000 0.774 43 G HN 0.597 nan 8.290 nan 0.000 0.562 44 H N 0.660 119.616 119.070 -0.191 0.000 2.319 44 H HA -0.055 4.552 4.556 0.084 0.000 0.299 44 H C 2.719 177.849 175.328 -0.330 0.000 1.092 44 H CA 1.666 57.540 56.048 -0.291 0.000 1.302 44 H CB -0.092 29.415 29.762 -0.424 0.000 1.373 44 H HN 0.369 nan 8.280 nan 0.000 0.497 45 I N 0.141 120.419 120.570 -0.487 0.000 2.208 45 I HA -0.278 3.942 4.170 0.084 0.000 0.245 45 I C 2.709 178.579 176.117 -0.412 0.000 1.097 45 I CA 1.016 62.002 61.300 -0.524 0.000 1.363 45 I CB -0.157 37.440 38.000 -0.671 0.000 1.051 45 I HN 0.094 nan 8.210 nan 0.000 0.413 46 V N 0.137 119.799 119.914 -0.420 0.000 2.270 46 V HA -0.295 3.875 4.120 0.084 0.000 0.245 46 V C 2.380 178.382 176.094 -0.153 0.000 1.043 46 V CA 1.815 63.902 62.300 -0.356 0.000 1.014 46 V CB -0.789 30.719 31.823 -0.525 0.000 0.645 46 V HN 0.447 nan 8.190 nan 0.000 0.447 47 Q N -0.807 118.966 119.800 -0.045 0.000 2.152 47 Q HA -0.192 4.199 4.340 0.084 0.000 0.206 47 Q C 1.949 178.064 176.000 0.192 0.000 0.985 47 Q CA 1.904 57.778 55.803 0.117 0.000 0.863 47 Q CB -0.225 28.638 28.738 0.209 0.000 0.904 47 Q HN 0.649 nan 8.270 nan 0.000 0.422 48 F N -0.544 119.287 119.950 -0.197 0.000 2.773 48 F HA 0.164 4.741 4.527 0.084 0.000 0.304 48 F C 1.298 177.032 175.800 -0.110 0.000 1.129 48 F CA 0.044 57.963 58.000 -0.134 0.000 1.378 48 F CB 0.497 39.268 39.000 -0.382 0.000 1.095 48 F HN 0.152 nan 8.300 nan 0.000 0.565 49 G N 1.189 109.888 108.800 -0.168 0.000 2.283 49 G HA2 -0.338 3.672 3.960 0.084 0.000 0.280 49 G HA3 -0.338 3.672 3.960 0.084 0.000 0.280 49 G C 0.207 174.940 174.900 -0.278 0.000 1.029 49 G CA -0.187 44.550 45.100 -0.605 0.000 0.840 49 G HN 0.094 nan 8.290 nan 0.000 0.505 50 K N 0.496 120.780 120.400 -0.194 0.000 2.524 50 K HA 0.085 4.456 4.320 0.084 0.000 0.279 50 K C 0.855 177.307 176.600 -0.245 0.000 0.993 50 K CA -0.536 55.649 56.287 -0.170 0.000 1.030 50 K CB 0.261 32.637 32.500 -0.207 0.000 0.891 50 K HN 0.363 nan 8.250 nan 0.000 0.488 51 N N 4.469 123.035 118.700 -0.224 0.000 2.374 51 N HA -0.053 4.737 4.740 0.084 0.000 0.269 51 N C -1.896 173.377 175.510 -0.395 0.000 1.310 51 N CA -1.094 51.698 53.050 -0.430 0.000 0.877 51 N CB 0.660 39.010 38.487 -0.229 0.000 1.096 51 N HN 0.253 nan 8.380 nan 0.000 0.484 52 P HA -0.050 nan 4.420 nan 0.000 0.227 52 P C 1.536 178.728 177.300 -0.181 0.000 1.161 52 P CA 0.148 63.080 63.100 -0.280 0.000 0.788 52 P CB 0.340 31.858 31.700 -0.304 0.000 0.822 53 L N 0.916 121.961 121.223 -0.297 0.000 2.046 53 L HA -0.141 4.250 4.340 0.084 0.000 0.208 53 L C 2.492 179.281 176.870 -0.136 0.000 1.077 53 L CA 2.161 56.873 54.840 -0.213 0.000 0.747 53 L CB -1.450 40.429 42.059 -0.299 0.000 0.896 53 L HN -0.112 nan 8.230 nan 0.000 0.432 54 E N -1.042 119.087 120.200 -0.119 0.000 2.106 54 E HA -0.267 4.133 4.350 0.084 0.000 0.192 54 E C 2.112 178.694 176.600 -0.029 0.000 0.984 54 E CA 1.284 57.645 56.400 -0.066 0.000 0.806 54 E CB -0.745 28.929 29.700 -0.044 0.000 0.750 54 E HN 0.639 nan 8.360 nan 0.000 0.458 55 F N 0.619 120.484 119.950 -0.141 0.000 2.146 55 F HA 0.062 4.639 4.527 0.083 0.000 0.298 55 F C 2.226 177.941 175.800 -0.142 0.000 1.096 55 F CA 1.954 59.880 58.000 -0.124 0.000 1.275 55 F CB -0.354 38.579 39.000 -0.112 0.000 1.008 55 F HN 0.150 nan 8.300 nan 0.000 0.480 56 M N -0.265 119.170 119.600 -0.276 0.000 2.200 56 M HA -0.173 4.357 4.480 0.084 0.000 0.265 56 M C 2.162 178.283 176.300 -0.299 0.000 1.066 56 M CA 1.411 56.527 55.300 -0.307 0.000 1.127 56 M CB -0.577 32.001 32.600 -0.037 0.000 1.379 56 M HN 0.225 nan 8.290 nan 0.000 0.420 57 Q N -0.078 119.600 119.800 -0.204 0.000 2.119 57 Q HA -0.159 4.231 4.340 0.084 0.000 0.201 57 Q C 2.112 177.962 176.000 -0.249 0.000 0.972 57 Q CA 1.214 56.912 55.803 -0.174 0.000 0.847 57 Q CB -0.194 28.490 28.738 -0.091 0.000 0.903 57 Q HN 0.443 nan 8.270 nan 0.000 0.433 58 R N 0.160 120.496 120.500 -0.274 0.000 2.115 58 R HA -0.216 4.174 4.340 0.084 0.000 0.239 58 R C 2.374 178.390 176.300 -0.473 0.000 1.133 58 R CA 2.127 58.050 56.100 -0.296 0.000 0.935 58 R CB -0.395 29.755 30.300 -0.251 0.000 0.853 58 R HN 0.331 nan 8.270 nan 0.000 0.433 59 C N 0.194 119.029 119.300 -0.775 0.000 2.432 59 C HA -0.081 4.430 4.460 0.084 0.000 0.277 59 C C 2.541 176.924 174.990 -1.013 0.000 1.249 59 C CA 0.770 59.152 59.018 -1.061 0.000 1.725 59 C CB -0.765 26.142 27.740 -1.387 0.000 2.028 59 C HN 0.555 nan 8.230 nan 0.000 0.477 60 K N 0.439 120.281 120.400 -0.930 0.000 2.152 60 K HA -0.162 4.209 4.320 0.084 0.000 0.206 60 K C 2.239 178.657 176.600 -0.303 0.000 1.048 60 K CA 1.375 57.309 56.287 -0.588 0.000 0.933 60 K CB -0.066 32.300 32.500 -0.223 0.000 0.721 60 K HN 0.526 nan 8.250 nan 0.000 0.447 61 R N -0.075 120.268 120.500 -0.262 0.000 2.075 61 R HA -0.021 4.369 4.340 0.084 0.000 0.220 61 R C 1.812 178.039 176.300 -0.123 0.000 1.118 61 R CA 1.215 57.228 56.100 -0.144 0.000 0.986 61 R CB -0.136 30.098 30.300 -0.110 0.000 0.884 61 R HN 0.170 nan 8.270 nan 0.000 0.439 62 D N 0.945 121.254 120.400 -0.152 0.000 2.219 62 D HA -0.089 4.602 4.640 0.084 0.000 0.205 62 D C 1.562 177.830 176.300 -0.054 0.000 0.970 62 D CA 1.062 55.018 54.000 -0.073 0.000 0.851 62 D CB 0.118 40.905 40.800 -0.022 0.000 0.943 62 D HN 0.200 nan 8.370 nan 0.000 0.488 63 L N 0.554 121.708 121.223 -0.114 0.000 2.607 63 L HA 0.122 4.513 4.340 0.084 0.000 0.228 63 L C 0.296 177.152 176.870 -0.024 0.000 1.123 63 L CA -0.185 54.617 54.840 -0.063 0.000 0.890 63 L CB -0.257 41.741 42.059 -0.102 0.000 1.103 63 L HN -0.027 nan 8.230 nan 0.000 0.468 64 K N 0.452 120.830 120.400 -0.037 0.000 3.213 64 K HA -0.234 4.137 4.320 0.084 0.000 0.266 64 K C 0.033 176.667 176.600 0.058 0.000 0.911 64 K CA 0.634 56.923 56.287 0.004 0.000 0.684 64 K CB -1.978 30.529 32.500 0.012 0.000 1.402 64 K HN 0.290 nan 8.250 nan 0.000 0.465 65 S N -1.503 114.242 115.700 0.075 0.000 2.543 65 S HA 0.542 5.062 4.470 0.084 0.000 0.271 65 S C 1.042 175.787 174.600 0.242 0.000 1.148 65 S CA -0.099 58.212 58.200 0.185 0.000 0.914 65 S CB 1.893 65.254 63.200 0.269 0.000 1.096 65 S HN 0.350 nan 8.310 nan 0.000 0.471 66 G N 1.942 110.888 108.800 0.244 0.000 2.534 66 G HA2 0.144 4.154 3.960 0.084 0.000 0.217 66 G HA3 0.144 4.154 3.960 0.084 0.000 0.217 66 G C 0.071 175.163 174.900 0.319 0.000 1.128 66 G CA 0.666 45.934 45.100 0.280 0.000 0.784 66 G HN 0.699 nan 8.290 nan 0.000 0.542 67 V N 1.319 121.419 119.914 0.311 0.000 2.357 67 V HA 0.685 4.856 4.120 0.084 0.000 0.284 67 V C -0.713 175.448 176.094 0.112 0.000 1.018 67 V CA -0.806 61.584 62.300 0.150 0.000 0.841 67 V CB 0.403 32.403 31.823 0.294 0.000 0.991 67 V HN 0.322 nan 8.190 nan 0.000 0.437 68 F N 1.449 121.356 119.950 -0.072 0.000 2.693 68 F HA 0.804 5.382 4.527 0.086 0.000 0.309 68 F C -0.628 175.128 175.800 -0.073 0.000 1.129 68 F CA -0.808 57.123 58.000 -0.115 0.000 0.948 68 F CB 1.622 40.571 39.000 -0.086 0.000 1.315 68 F HN 0.183 nan 8.300 nan 0.000 0.447 69 T N 2.909 117.532 114.554 0.115 0.000 2.797 69 T HA 0.636 5.037 4.350 0.084 0.000 0.279 69 T C -0.420 174.411 174.700 0.220 0.000 0.991 69 T CA -0.384 61.755 62.100 0.064 0.000 0.979 69 T CB 1.254 70.134 68.868 0.020 0.000 0.943 69 T HN 0.547 nan 8.240 nan 0.000 0.444 70 I N 2.618 123.314 120.570 0.210 0.000 2.304 70 I HA 0.304 4.525 4.170 0.084 0.000 0.291 70 I C 0.582 176.829 176.117 0.217 0.000 1.018 70 I CA -0.367 61.108 61.300 0.293 0.000 1.260 70 I CB 1.336 39.557 38.000 0.368 0.000 1.390 70 I HN 0.476 nan 8.210 nan 0.000 0.475 71 S N 6.643 122.460 115.700 0.195 0.000 2.404 71 S HA 0.488 5.008 4.470 0.084 0.000 0.309 71 S C 0.828 175.516 174.600 0.147 0.000 1.076 71 S CA -0.577 57.700 58.200 0.128 0.000 1.095 71 S CB 0.259 63.505 63.200 0.077 0.000 0.972 71 S HN 0.512 nan 8.310 nan 0.000 0.484 72 I N 4.275 124.934 120.570 0.149 0.000 2.803 72 I HA 0.237 4.458 4.170 0.084 0.000 0.227 72 I C 2.027 178.210 176.117 0.110 0.000 1.053 72 I CA 0.267 61.670 61.300 0.172 0.000 1.413 72 I CB -0.496 37.630 38.000 0.209 0.000 1.247 72 I HN 0.694 nan 8.210 nan 0.000 0.423 73 G N -0.177 108.667 108.800 0.072 0.000 3.882 73 G HA2 0.398 4.409 3.960 0.084 0.000 0.283 73 G HA3 0.398 4.409 3.960 0.084 0.000 0.283 73 G C 0.952 175.866 174.900 0.023 0.000 1.283 73 G CA 0.219 45.346 45.100 0.045 0.000 1.402 73 G HN 0.794 nan 8.290 nan 0.000 0.618 74 G N -0.414 108.402 108.800 0.027 0.000 2.189 74 G HA2 -0.305 3.706 3.960 0.084 0.000 0.267 74 G HA3 -0.305 3.706 3.960 0.084 0.000 0.267 74 G C 0.431 175.337 174.900 0.010 0.000 0.975 74 G CA 0.491 45.600 45.100 0.014 0.000 0.644 74 G HN 0.727 nan 8.290 nan 0.000 0.537 75 Q N 0.494 120.303 119.800 0.015 0.000 2.377 75 Q HA 0.465 4.855 4.340 0.084 0.000 0.249 75 Q C 0.516 176.527 176.000 0.018 0.000 1.005 75 Q CA -0.622 55.176 55.803 -0.008 0.000 0.912 75 Q CB 0.292 29.008 28.738 -0.036 0.000 1.223 75 Q HN 0.456 nan 8.270 nan 0.000 0.459 76 R N 2.222 122.726 120.500 0.006 0.000 2.351 76 R HA 0.203 4.593 4.340 0.084 0.000 0.318 76 R C -0.918 175.400 176.300 0.029 0.000 1.055 76 R CA -0.116 55.998 56.100 0.024 0.000 0.968 76 R CB 0.715 31.018 30.300 0.006 0.000 0.974 76 R HN 0.326 nan 8.270 nan 0.000 0.439 77 V N 3.599 123.555 119.914 0.068 0.000 2.350 77 V HA 0.189 4.360 4.120 0.084 0.000 0.285 77 V C 0.039 176.144 176.094 0.019 0.000 1.014 77 V CA -0.614 61.731 62.300 0.076 0.000 0.831 77 V CB 1.809 33.732 31.823 0.167 0.000 1.000 77 V HN 0.727 nan 8.190 nan 0.000 0.433 78 T N 6.681 121.220 114.554 -0.025 0.000 2.744 78 T HA 0.580 4.981 4.350 0.084 0.000 0.291 78 T C -0.038 174.544 174.700 -0.197 0.000 0.957 78 T CA -0.065 61.968 62.100 -0.112 0.000 1.002 78 T CB 0.633 69.457 68.868 -0.073 0.000 0.919 78 T HN 0.379 nan 8.240 nan 0.000 0.468 79 I N 3.428 123.730 120.570 -0.445 0.000 2.321 79 I HA 0.235 4.456 4.170 0.084 0.000 0.291 79 I C 0.145 175.999 176.117 -0.439 0.000 0.998 79 I CA -0.892 60.098 61.300 -0.516 0.000 1.227 79 I CB 1.548 39.095 38.000 -0.756 0.000 1.368 79 I HN 0.299 nan 8.210 nan 0.000 0.466 80 V N 6.583 126.344 119.914 -0.254 0.000 2.229 80 V HA 0.104 4.274 4.120 0.084 0.000 0.245 80 V C 1.329 177.390 176.094 -0.055 0.000 1.243 80 V CA 0.084 62.317 62.300 -0.111 0.000 1.176 80 V CB 0.082 31.881 31.823 -0.040 0.000 1.323 80 V HN 1.030 nan 8.190 nan 0.000 0.499 81 G N 2.023 110.797 108.800 -0.043 0.000 3.284 81 G HA2 0.036 4.047 3.960 0.084 0.000 0.236 81 G HA3 0.036 4.047 3.960 0.084 0.000 0.236 81 G C 0.239 175.220 174.900 0.136 0.000 1.158 81 G CA -0.115 45.033 45.100 0.080 0.000 0.774 81 G HN 0.590 nan 8.290 nan 0.000 0.545 82 D N 0.376 120.845 120.400 0.115 0.000 2.392 82 D HA 0.314 5.004 4.640 0.084 0.000 0.228 82 D C -1.776 174.506 176.300 -0.030 0.000 1.074 82 D CA -2.202 51.856 54.000 0.096 0.000 0.838 82 D CB 2.484 43.366 40.800 0.136 0.000 1.067 82 D HN -0.079 nan 8.370 nan 0.000 0.511 83 P HA -0.074 nan 4.420 nan 0.000 0.223 83 P C 1.004 177.977 177.300 -0.545 0.000 1.151 83 P CA 0.808 63.487 63.100 -0.701 0.000 0.787 83 P CB 0.122 31.556 31.700 -0.444 0.000 0.788 84 H N -0.417 118.538 119.070 -0.190 0.000 2.521 84 H HA 0.012 4.618 4.556 0.084 0.000 0.286 84 H C 0.934 176.245 175.328 -0.028 0.000 1.034 84 H CA 0.919 56.913 56.048 -0.090 0.000 1.278 84 H CB 0.073 29.806 29.762 -0.048 0.000 1.386 84 H HN 0.232 nan 8.280 nan 0.000 0.567 85 E N -0.105 120.150 120.200 0.093 0.000 2.476 85 E HA 0.017 4.418 4.350 0.084 0.000 0.196 85 E C 1.327 178.089 176.600 0.271 0.000 1.029 85 E CA -0.089 56.407 56.400 0.159 0.000 0.896 85 E CB -0.079 29.709 29.700 0.148 0.000 1.012 85 E HN 0.674 nan 8.360 nan 0.000 0.475 86 H N 0.846 120.047 119.070 0.218 0.000 2.319 86 H HA -0.147 4.460 4.556 0.085 0.000 0.297 86 H C 2.261 177.860 175.328 0.451 0.000 1.097 86 H CA 1.716 57.980 56.048 0.360 0.000 1.285 86 H CB 0.325 30.298 29.762 0.352 0.000 1.368 86 H HN 0.165 nan 8.280 nan 0.000 0.495 87 S N 0.909 116.872 115.700 0.439 0.000 2.399 87 S HA -0.121 4.399 4.470 0.084 0.000 0.231 87 S C 1.930 176.695 174.600 0.276 0.000 1.022 87 S CA 0.635 59.045 58.200 0.349 0.000 0.983 87 S CB -0.065 63.271 63.200 0.227 0.000 0.803 87 S HN 0.313 nan 8.310 nan 0.000 0.480 88 R N 0.232 120.874 120.500 0.236 0.000 2.200 88 R HA 0.095 4.485 4.340 0.084 0.000 0.234 88 R C 1.706 178.100 176.300 0.157 0.000 1.127 88 R CA 0.934 57.135 56.100 0.168 0.000 0.989 88 R CB -0.996 29.395 30.300 0.151 0.000 0.869 88 R HN 0.635 nan 8.270 nan 0.000 0.459 89 F N -0.382 119.566 119.950 -0.004 0.000 2.243 89 F HA 0.057 4.638 4.527 0.090 0.000 0.287 89 F C 1.667 177.320 175.800 -0.246 0.000 1.067 89 F CA 0.647 58.519 58.000 -0.214 0.000 1.304 89 F CB -0.190 38.517 39.000 -0.488 0.000 1.087 89 F HN -0.222 nan 8.300 nan 0.000 0.513 90 F N 0.306 120.436 119.950 0.300 0.000 2.259 90 F HA -0.064 4.514 4.527 0.084 0.000 0.298 90 F C 2.528 178.373 175.800 0.076 0.000 1.088 90 F CA 1.281 59.394 58.000 0.187 0.000 1.358 90 F CB -0.993 38.163 39.000 0.260 0.000 1.040 90 F HN -0.099 nan 8.300 nan 0.000 0.505 91 S N -1.276 114.546 115.700 0.205 0.000 2.446 91 S HA 0.065 4.586 4.470 0.084 0.000 0.225 91 S C -1.551 173.080 174.600 0.052 0.000 1.016 91 S CA -0.056 58.217 58.200 0.122 0.000 0.943 91 S CB -0.962 62.308 63.200 0.116 0.000 0.786 91 S HN 0.079 nan 8.310 nan 0.000 0.508 92 P HA 0.185 nan 4.420 nan 0.000 0.271 92 P C 0.033 177.335 177.300 0.004 0.000 1.216 92 P CA 0.007 63.106 63.100 -0.003 0.000 0.776 92 P CB 0.462 32.142 31.700 -0.034 0.000 0.881 93 R N 1.931 122.438 120.500 0.011 0.000 2.861 93 R HA 0.004 4.394 4.340 0.084 0.000 0.268 93 R C 1.475 177.807 176.300 0.054 0.000 1.027 93 R CA -0.137 55.980 56.100 0.028 0.000 1.163 93 R CB 0.025 30.337 30.300 0.020 0.000 1.060 93 R HN 0.450 nan 8.270 nan 0.000 0.483 94 N N 1.697 120.461 118.700 0.106 0.000 2.137 94 N HA -0.182 4.609 4.740 0.084 0.000 0.190 94 N C 1.038 176.576 175.510 0.046 0.000 1.017 94 N CA 1.518 54.645 53.050 0.127 0.000 0.859 94 N CB -0.088 38.504 38.487 0.174 0.000 1.002 94 N HN 0.480 nan 8.380 nan 0.000 0.428 95 E N -0.362 119.846 120.200 0.013 0.000 2.409 95 E HA 0.006 4.407 4.350 0.084 0.000 0.198 95 E C 1.312 177.897 176.600 -0.025 0.000 1.024 95 E CA 0.411 56.795 56.400 -0.028 0.000 0.861 95 E CB 0.129 29.796 29.700 -0.055 0.000 0.788 95 E HN 0.383 nan 8.360 nan 0.000 0.521 96 I N -0.830 119.730 120.570 -0.017 0.000 3.132 96 I HA 0.102 4.323 4.170 0.084 0.000 0.255 96 I C 0.522 176.615 176.117 -0.040 0.000 1.118 96 I CA 0.443 61.728 61.300 -0.025 0.000 1.463 96 I CB -0.270 37.718 38.000 -0.020 0.000 1.356 96 I HN -0.032 nan 8.210 nan 0.000 0.463 97 L N 1.274 122.465 121.223 -0.054 0.000 2.316 97 L HA 0.365 4.755 4.340 0.084 0.000 0.280 97 L C -0.071 176.760 176.870 -0.066 0.000 1.006 97 L CA -0.147 54.633 54.840 -0.101 0.000 0.836 97 L CB 1.781 43.711 42.059 -0.216 0.000 1.221 97 L HN 0.012 nan 8.230 nan 0.000 0.418 98 S N 4.036 119.703 115.700 -0.054 0.000 2.438 98 S HA 0.451 4.972 4.470 0.084 0.000 0.316 98 S C -1.821 172.759 174.600 -0.033 0.000 1.084 98 S CA -1.462 56.732 58.200 -0.010 0.000 1.107 98 S CB 1.460 64.661 63.200 0.003 0.000 0.981 98 S HN 0.326 nan 8.310 nan 0.000 0.466 99 P HA -0.013 nan 4.420 nan 0.000 0.221 99 P C 1.475 178.808 177.300 0.055 0.000 1.150 99 P CA 0.370 63.479 63.100 0.015 0.000 0.800 99 P CB 0.121 31.841 31.700 0.034 0.000 0.787 100 R N 0.965 121.553 120.500 0.147 0.000 2.103 100 R HA -0.220 4.170 4.340 0.084 0.000 0.234 100 R C 1.822 178.176 176.300 0.090 0.000 1.132 100 R CA 2.015 58.240 56.100 0.209 0.000 0.925 100 R CB -0.589 29.833 30.300 0.204 0.000 0.842 100 R HN 0.029 nan 8.270 nan 0.000 0.430 101 E N -0.062 120.149 120.200 0.018 0.000 2.160 101 E HA -0.164 4.237 4.350 0.084 0.000 0.195 101 E C 1.811 178.363 176.600 -0.079 0.000 0.991 101 E CA 1.640 58.023 56.400 -0.029 0.000 0.810 101 E CB -0.085 29.580 29.700 -0.059 0.000 0.742 101 E HN 0.492 nan 8.360 nan 0.000 0.466 102 V N -2.507 117.315 119.914 -0.154 0.000 3.235 102 V HA -0.027 4.143 4.120 0.084 0.000 0.259 102 V C 1.163 177.141 176.094 -0.194 0.000 1.133 102 V CA 1.016 63.211 62.300 -0.175 0.000 1.128 102 V CB -0.682 30.972 31.823 -0.280 0.000 0.757 102 V HN 0.242 nan 8.190 nan 0.000 0.469 103 Y N -0.337 119.949 120.300 -0.024 0.000 2.481 103 Y HA 0.248 4.846 4.550 0.080 0.000 0.247 103 Y C 2.522 178.456 175.900 0.057 0.000 1.151 103 Y CA 0.435 58.480 58.100 -0.092 0.000 1.238 103 Y CB 0.505 38.576 38.460 -0.647 0.000 1.179 103 Y HN 0.099 nan 8.280 nan 0.000 0.524 104 T N 0.826 115.492 114.554 0.187 0.000 2.869 104 T HA -0.211 4.190 4.350 0.084 0.000 0.270 104 T C 1.871 176.669 174.700 0.162 0.000 1.082 104 T CA 1.264 63.475 62.100 0.186 0.000 1.123 104 T CB -0.383 68.552 68.868 0.113 0.000 0.856 104 T HN 0.484 nan 8.240 nan 0.000 0.499 105 I N 0.202 120.876 120.570 0.173 0.000 2.614 105 I HA -0.073 4.147 4.170 0.084 0.000 0.258 105 I C 1.695 177.873 176.117 0.102 0.000 1.189 105 I CA 1.127 62.513 61.300 0.144 0.000 1.462 105 I CB -0.021 38.101 38.000 0.204 0.000 1.092 105 I HN 0.368 nan 8.210 nan 0.000 0.442 106 M N -0.581 119.091 119.600 0.120 0.000 2.618 106 M HA -0.057 4.474 4.480 0.084 0.000 0.240 106 M C 1.734 177.965 176.300 -0.114 0.000 1.123 106 M CA 0.504 55.786 55.300 -0.030 0.000 1.060 106 M CB -0.254 32.352 32.600 0.011 0.000 1.535 106 M HN 0.098 nan 8.290 nan 0.000 0.507 107 T N 1.478 116.060 114.554 0.046 0.000 2.665 107 T HA -0.120 4.280 4.350 0.084 0.000 0.268 107 T C -0.735 173.957 174.700 -0.013 0.000 1.035 107 T CA 1.492 63.637 62.100 0.076 0.000 1.151 107 T CB -1.325 67.611 68.868 0.112 0.000 0.862 107 T HN 0.262 nan 8.240 nan 0.000 0.438 108 P HA -0.033 nan 4.420 nan 0.000 0.218 108 P C 1.498 178.705 177.300 -0.154 0.000 1.146 108 P CA 0.540 63.605 63.100 -0.058 0.000 0.813 108 P CB -0.239 31.434 31.700 -0.045 0.000 0.778 109 V N -1.759 117.942 119.914 -0.356 0.000 2.307 109 V HA -0.195 3.975 4.120 0.084 0.000 0.245 109 V C 1.827 177.627 176.094 -0.490 0.000 1.045 109 V CA 1.888 63.815 62.300 -0.620 0.000 1.024 109 V CB -1.111 29.970 31.823 -1.236 0.000 0.651 109 V HN 0.014 nan 8.190 nan 0.000 0.449 110 F N -0.044 119.845 119.950 -0.102 0.000 2.678 110 F HA 0.598 5.174 4.527 0.081 0.000 0.291 110 F C 1.246 176.985 175.800 -0.101 0.000 1.123 110 F CA 0.185 58.125 58.000 -0.100 0.000 1.395 110 F CB -0.383 38.566 39.000 -0.085 0.000 1.121 110 F HN 0.272 nan 8.300 nan 0.000 0.592 111 G N 0.543 109.401 108.800 0.097 0.000 2.570 111 G HA2 -0.144 3.867 3.960 0.084 0.000 0.686 111 G HA3 -0.144 3.867 3.960 0.084 0.000 0.686 111 G C 0.328 175.354 174.900 0.210 0.000 1.257 111 G CA -0.590 44.585 45.100 0.125 0.000 0.846 111 G HN -0.051 nan 8.290 nan 0.000 0.627 112 E N -0.013 120.394 120.200 0.344 0.000 2.153 112 E HA -0.024 4.376 4.350 0.084 0.000 0.194 112 E C 1.958 178.669 176.600 0.185 0.000 0.988 112 E CA 1.576 58.106 56.400 0.216 0.000 0.811 112 E CB -0.065 29.724 29.700 0.148 0.000 0.746 112 E HN 1.109 nan 8.360 nan 0.000 0.466 113 G N 0.216 109.149 108.800 0.222 0.000 4.912 113 G HA2 0.353 4.364 3.960 0.084 0.000 0.307 113 G HA3 0.353 4.364 3.960 0.084 0.000 0.307 113 G C 0.664 175.642 174.900 0.130 0.000 1.381 113 G CA -0.311 44.883 45.100 0.156 0.000 1.057 113 G HN 0.006 nan 8.290 nan 0.000 0.593 114 V N -0.475 119.502 119.914 0.106 0.000 2.911 114 V HA 0.454 4.625 4.120 0.084 0.000 0.237 114 V C 1.766 177.847 176.094 -0.022 0.000 1.156 114 V CA 1.734 64.059 62.300 0.041 0.000 1.180 114 V CB 0.661 32.487 31.823 0.005 0.000 0.932 114 V HN 0.494 nan 8.190 nan 0.000 0.483 115 A N -1.695 121.116 122.820 -0.016 0.000 1.758 115 A HA 0.250 4.620 4.320 0.084 0.000 0.172 115 A C 1.464 178.970 177.584 -0.130 0.000 1.924 115 A CA 0.250 52.166 52.037 -0.203 0.000 1.449 115 A CB -0.659 18.042 19.000 -0.498 0.000 1.075 115 A HN 0.240 nan 8.150 nan 0.000 0.777 116 Y N 0.999 121.372 120.300 0.123 0.000 2.556 116 Y HA 0.089 4.685 4.550 0.076 0.000 0.290 116 Y C 2.318 178.304 175.900 0.145 0.000 1.149 116 Y CA 0.903 59.098 58.100 0.158 0.000 1.329 116 Y CB -0.341 38.260 38.460 0.236 0.000 0.975 116 Y HN 0.370 nan 8.280 nan 0.000 0.561 117 A N -0.684 122.279 122.820 0.239 0.000 2.348 117 A HA 0.596 4.966 4.320 0.084 0.000 0.224 117 A C 1.115 178.776 177.584 0.128 0.000 1.227 117 A CA 0.201 52.345 52.037 0.179 0.000 0.885 117 A CB -0.413 18.692 19.000 0.176 0.000 0.933 117 A HN 0.135 nan 8.150 nan 0.000 0.506 118 A N 2.290 125.170 122.820 0.100 0.000 2.302 118 A HA 0.595 4.966 4.320 0.084 0.000 0.295 118 A C -2.286 175.339 177.584 0.069 0.000 1.235 118 A CA -1.511 50.569 52.037 0.071 0.000 0.876 118 A CB -0.073 18.955 19.000 0.046 0.000 1.133 118 A HN 0.273 nan 8.150 nan 0.000 0.533 119 P HA -0.027 nan 4.420 nan 0.000 0.271 119 P C -0.452 176.893 177.300 0.074 0.000 1.244 119 P CA -0.031 63.118 63.100 0.081 0.000 0.793 119 P CB 0.311 32.047 31.700 0.061 0.000 0.984 120 Y N 2.949 123.257 120.300 0.014 0.000 2.620 120 Y HA 0.160 4.713 4.550 0.005 0.000 0.330 120 Y C -1.447 174.445 175.900 -0.013 0.000 1.186 120 Y CA -1.056 57.049 58.100 0.008 0.000 1.467 120 Y CB 0.008 38.476 38.460 0.015 0.000 1.262 120 Y HN 0.260 nan 8.280 nan 0.000 0.550 121 P HA 0.307 nan 4.420 nan 0.000 0.263 121 P C -0.095 177.028 177.300 -0.293 0.000 1.821 121 P CA -0.049 62.586 63.100 -0.775 0.000 1.186 121 P CB 0.396 31.439 31.700 -1.095 0.000 1.623 122 R N -0.544 119.849 120.500 -0.178 0.000 2.148 122 R HA 0.074 4.464 4.340 0.084 0.000 0.223 122 R C 2.210 178.496 176.300 -0.023 0.000 1.088 122 R CA 0.953 57.015 56.100 -0.062 0.000 0.985 122 R CB -0.375 29.885 30.300 -0.066 0.000 0.880 122 R HN 0.256 nan 8.270 nan 0.000 0.451 123 M N 1.663 121.244 119.600 -0.030 0.000 2.066 123 M HA -0.228 4.302 4.480 0.084 0.000 0.259 123 M C 2.362 178.608 176.300 -0.090 0.000 1.074 123 M CA 1.877 57.149 55.300 -0.048 0.000 1.114 123 M CB -0.127 32.483 32.600 0.016 0.000 1.306 123 M HN 0.007 nan 8.290 nan 0.000 0.411 124 R N -0.103 120.366 120.500 -0.052 0.000 2.105 124 R HA -0.152 4.238 4.340 0.084 0.000 0.239 124 R C 1.654 177.836 176.300 -0.197 0.000 1.135 124 R CA 1.950 58.006 56.100 -0.074 0.000 0.967 124 R CB -0.988 29.305 30.300 -0.013 0.000 0.861 124 R HN 0.561 nan 8.270 nan 0.000 0.442 125 E N 1.231 121.282 120.200 -0.248 0.000 2.031 125 E HA -0.204 4.197 4.350 0.084 0.000 0.193 125 E C 2.245 178.266 176.600 -0.965 0.000 0.994 125 E CA 1.626 57.731 56.400 -0.492 0.000 0.800 125 E CB -0.074 29.494 29.700 -0.220 0.000 0.752 125 E HN 0.539 nan 8.360 nan 0.000 0.447 126 Q N 0.409 119.862 119.800 -0.577 0.000 2.124 126 Q HA -0.126 4.264 4.340 0.084 0.000 0.202 126 Q C 2.341 178.172 176.000 -0.280 0.000 0.977 126 Q CA 0.951 56.502 55.803 -0.420 0.000 0.850 126 Q CB -0.082 28.592 28.738 -0.107 0.000 0.901 126 Q HN 0.293 nan 8.270 nan 0.000 0.429 127 L N 0.377 121.456 121.223 -0.241 0.000 2.141 127 L HA -0.168 4.222 4.340 0.084 0.000 0.209 127 L C 2.102 178.898 176.870 -0.124 0.000 1.094 127 L CA 0.899 55.645 54.840 -0.157 0.000 0.763 127 L CB -0.321 41.665 42.059 -0.122 0.000 0.908 127 L HN 0.279 nan 8.230 nan 0.000 0.437 128 N N -0.162 118.418 118.700 -0.200 0.000 2.171 128 N HA -0.162 4.628 4.740 0.084 0.000 0.184 128 N C 1.729 177.226 175.510 -0.021 0.000 1.021 128 N CA 1.076 54.047 53.050 -0.132 0.000 0.854 128 N CB -0.024 38.363 38.487 -0.167 0.000 0.994 128 N HN 0.023 nan 8.380 nan 0.000 0.426 129 F N 0.707 120.612 119.950 -0.075 0.000 2.091 129 F HA -0.138 4.442 4.527 0.090 0.000 0.299 129 F C 2.089 177.848 175.800 -0.068 0.000 1.103 129 F CA 0.578 58.524 58.000 -0.090 0.000 1.228 129 F CB -1.308 37.612 39.000 -0.132 0.000 0.984 129 F HN 0.134 nan 8.300 nan 0.000 0.477 130 L N 0.755 122.049 121.223 0.117 0.000 1.994 130 L HA -0.095 4.296 4.340 0.084 0.000 0.208 130 L C 2.458 179.349 176.870 0.036 0.000 1.071 130 L CA 2.066 56.936 54.840 0.051 0.000 0.745 130 L CB -1.499 40.560 42.059 -0.000 0.000 0.892 130 L HN 0.081 nan 8.230 nan 0.000 0.431 131 A N -0.736 122.097 122.820 0.022 0.000 1.958 131 A HA -0.287 4.083 4.320 0.084 0.000 0.221 131 A C 2.130 179.726 177.584 0.020 0.000 1.178 131 A CA 2.183 54.233 52.037 0.021 0.000 0.642 131 A CB -0.753 18.251 19.000 0.007 0.000 0.816 131 A HN 0.689 nan 8.150 nan 0.000 0.453 132 E N -0.694 119.524 120.200 0.030 0.000 2.358 132 E HA -0.093 4.307 4.350 0.084 0.000 0.195 132 E C 1.296 177.894 176.600 -0.002 0.000 1.010 132 E CA 0.571 56.978 56.400 0.011 0.000 0.856 132 E CB 0.004 29.725 29.700 0.034 0.000 0.795 132 E HN 0.527 nan 8.360 nan 0.000 0.504 133 E N 0.074 120.286 120.200 0.019 0.000 2.435 133 E HA 0.010 4.410 4.350 0.084 0.000 0.195 133 E C 0.940 177.569 176.600 0.049 0.000 1.029 133 E CA 0.466 56.878 56.400 0.020 0.000 0.865 133 E CB 0.387 30.102 29.700 0.025 0.000 0.833 133 E HN 0.288 nan 8.360 nan 0.000 0.510 134 L N 1.265 122.526 121.223 0.063 0.000 3.218 134 L HA 0.172 4.562 4.340 0.084 0.000 0.279 134 L C 0.534 177.454 176.870 0.084 0.000 1.287 134 L CA -0.303 54.658 54.840 0.201 0.000 1.024 134 L CB 0.368 42.537 42.059 0.184 0.000 1.409 134 L HN -0.087 nan 8.230 nan 0.000 0.580 135 T N -4.489 109.952 114.554 -0.189 0.000 2.874 135 T HA 0.424 4.825 4.350 0.084 0.000 0.281 135 T C 1.672 175.733 174.700 -1.066 0.000 0.994 135 T CA 0.065 61.912 62.100 -0.422 0.000 1.015 135 T CB 1.865 70.573 68.868 -0.267 0.000 1.028 135 T HN 0.005 nan 8.240 nan 0.000 0.523 136 I N 0.014 120.005 120.570 -0.965 0.000 2.756 136 I HA 0.337 4.557 4.170 0.084 0.000 0.262 136 I C 2.805 178.437 176.117 -0.809 0.000 1.225 136 I CA 1.540 62.172 61.300 -1.114 0.000 1.472 136 I CB -2.126 35.607 38.000 -0.445 0.000 1.094 136 I HN 1.049 nan 8.210 nan 0.000 0.454 137 A N -0.215 122.267 122.820 -0.563 0.000 2.015 137 A HA -0.099 4.272 4.320 0.084 0.000 0.219 137 A C 2.271 179.626 177.584 -0.381 0.000 1.163 137 A CA 1.212 53.010 52.037 -0.398 0.000 0.646 137 A CB -0.402 18.440 19.000 -0.262 0.000 0.806 137 A HN 0.568 nan 8.150 nan 0.000 0.448 138 K N -0.306 119.818 120.400 -0.459 0.000 2.228 138 K HA 0.065 4.436 4.320 0.084 0.000 0.202 138 K C 1.212 177.504 176.600 -0.515 0.000 1.051 138 K CA 0.726 56.812 56.287 -0.335 0.000 0.960 138 K CB -0.484 31.906 32.500 -0.183 0.000 0.743 138 K HN 0.724 nan 8.250 nan 0.000 0.458 139 F N 2.389 121.865 119.950 -0.789 0.000 2.802 139 F HA -0.171 4.406 4.527 0.083 0.000 0.300 139 F C 2.004 177.460 175.800 -0.574 0.000 1.168 139 F CA -0.515 56.833 58.000 -1.087 0.000 1.433 139 F CB -0.374 38.432 39.000 -0.323 0.000 1.115 139 F HN -0.033 nan 8.300 nan 0.000 0.582 140 Q N 0.402 120.058 119.800 -0.239 0.000 2.310 140 Q HA -0.415 3.975 4.340 0.084 0.000 0.223 140 Q C 1.472 177.512 176.000 0.066 0.000 1.090 140 Q CA 2.157 57.909 55.803 -0.086 0.000 0.968 140 Q CB -1.965 26.739 28.738 -0.056 0.000 1.059 140 Q HN 0.815 nan 8.270 nan 0.000 0.497 141 N N -1.326 117.485 118.700 0.185 0.000 2.351 141 N HA 0.387 5.177 4.740 0.084 0.000 0.254 141 N C 0.802 176.531 175.510 0.364 0.000 1.241 141 N CA 0.302 53.486 53.050 0.222 0.000 0.883 141 N CB 0.018 38.601 38.487 0.159 0.000 1.202 141 N HN 0.245 nan 8.380 nan 0.000 0.512 142 F N 0.551 120.570 119.950 0.115 0.000 2.126 142 F HA -0.103 4.474 4.527 0.083 0.000 0.299 142 F C 2.390 178.212 175.800 0.038 0.000 1.096 142 F CA 1.228 59.280 58.000 0.086 0.000 1.255 142 F CB -0.595 38.460 39.000 0.091 0.000 0.997 142 F HN 0.203 nan 8.300 nan 0.000 0.479 143 V N 0.725 120.785 119.914 0.244 0.000 2.261 143 V HA -0.217 3.953 4.120 0.084 0.000 0.246 143 V C -0.275 175.867 176.094 0.079 0.000 1.047 143 V CA 2.074 64.440 62.300 0.110 0.000 1.015 143 V CB -1.825 30.052 31.823 0.091 0.000 0.642 143 V HN 0.146 nan 8.190 nan 0.000 0.446 144 P HA -0.126 nan 4.420 nan 0.000 0.217 144 P C 1.654 179.004 177.300 0.082 0.000 1.150 144 P CA 1.930 65.076 63.100 0.077 0.000 0.832 144 P CB -0.146 31.597 31.700 0.072 0.000 0.787 145 A N -0.269 122.602 122.820 0.085 0.000 1.933 145 A HA -0.183 4.188 4.320 0.084 0.000 0.218 145 A C 2.115 179.716 177.584 0.028 0.000 1.175 145 A CA 1.781 53.857 52.037 0.064 0.000 0.628 145 A CB -1.601 17.418 19.000 0.031 0.000 0.814 145 A HN 0.296 nan 8.150 nan 0.000 0.444 146 I N -1.357 119.210 120.570 -0.005 0.000 2.353 146 I HA -0.180 4.041 4.170 0.084 0.000 0.248 146 I C 2.093 178.192 176.117 -0.031 0.000 1.119 146 I CA 1.779 63.047 61.300 -0.055 0.000 1.417 146 I CB -0.456 37.471 38.000 -0.121 0.000 1.078 146 I HN 0.350 nan 8.210 nan 0.000 0.421 147 Q N -0.141 119.666 119.800 0.011 0.000 2.084 147 Q HA -0.282 4.109 4.340 0.084 0.000 0.202 147 Q C 2.273 178.315 176.000 0.070 0.000 0.978 147 Q CA 2.074 57.896 55.803 0.032 0.000 0.844 147 Q CB -0.455 28.313 28.738 0.051 0.000 0.898 147 Q HN 0.691 nan 8.270 nan 0.000 0.426 148 H N 1.019 120.083 119.070 -0.010 0.000 2.321 148 H HA -0.107 4.500 4.556 0.084 0.000 0.300 148 H C 1.858 177.176 175.328 -0.017 0.000 1.087 148 H CA 1.625 57.669 56.048 -0.006 0.000 1.319 148 H CB 0.193 29.956 29.762 0.002 0.000 1.379 148 H HN 0.146 nan 8.280 nan 0.000 0.501 149 E N -0.086 120.061 120.200 -0.088 0.000 2.118 149 E HA -0.121 4.279 4.350 0.084 0.000 0.195 149 E C 2.573 179.094 176.600 -0.131 0.000 0.992 149 E CA 1.108 57.421 56.400 -0.145 0.000 0.804 149 E CB -0.472 29.175 29.700 -0.089 0.000 0.741 149 E HN 0.360 nan 8.360 nan 0.000 0.458 150 V N 1.389 121.231 119.914 -0.120 0.000 2.427 150 V HA -0.222 3.948 4.120 0.084 0.000 0.248 150 V C 2.342 178.353 176.094 -0.138 0.000 1.051 150 V CA 1.640 63.850 62.300 -0.150 0.000 1.048 150 V CB -0.353 31.391 31.823 -0.132 0.000 0.666 150 V HN 0.200 nan 8.190 nan 0.000 0.456 151 R N -0.346 120.096 120.500 -0.097 0.000 2.100 151 R HA -0.040 4.351 4.340 0.084 0.000 0.220 151 R C 2.378 178.598 176.300 -0.133 0.000 1.091 151 R CA 0.760 56.817 56.100 -0.071 0.000 0.986 151 R CB -0.243 30.068 30.300 0.019 0.000 0.888 151 R HN 0.433 nan 8.270 nan 0.000 0.444 152 K N 0.477 120.737 120.400 -0.232 0.000 2.020 152 K HA -0.196 4.174 4.320 0.084 0.000 0.212 152 K C 1.849 178.327 176.600 -0.204 0.000 1.050 152 K CA 1.813 57.955 56.287 -0.242 0.000 0.929 152 K CB -0.284 32.029 32.500 -0.313 0.000 0.714 152 K HN 0.013 nan 8.250 nan 0.000 0.443 153 F N 1.497 121.256 119.950 -0.318 0.000 2.043 153 F HA -0.291 4.287 4.527 0.085 0.000 0.297 153 F C 2.207 177.675 175.800 -0.553 0.000 1.121 153 F CA 1.809 59.575 58.000 -0.389 0.000 1.199 153 F CB -0.184 38.556 39.000 -0.434 0.000 0.968 153 F HN -0.007 nan 8.300 nan 0.000 0.478 154 M N -0.048 119.274 119.600 -0.462 0.000 2.144 154 M HA -0.259 4.271 4.480 0.084 0.000 0.260 154 M C 2.337 178.460 176.300 -0.296 0.000 1.067 154 M CA 1.803 56.701 55.300 -0.670 0.000 1.095 154 M CB -0.881 31.470 32.600 -0.415 0.000 1.365 154 M HN 0.371 nan 8.290 nan 0.000 0.406 155 A N 0.257 122.961 122.820 -0.194 0.000 1.968 155 A HA -0.063 4.307 4.320 0.084 0.000 0.217 155 A C 2.112 179.608 177.584 -0.147 0.000 1.169 155 A CA 1.911 53.887 52.037 -0.102 0.000 0.638 155 A CB -0.872 18.087 19.000 -0.067 0.000 0.812 155 A HN 0.566 nan 8.150 nan 0.000 0.446 156 E N -0.290 119.748 120.200 -0.271 0.000 2.340 156 E HA 0.010 4.410 4.350 0.084 0.000 0.194 156 E C 1.440 177.861 176.600 -0.299 0.000 0.996 156 E CA 0.898 57.140 56.400 -0.264 0.000 0.869 156 E CB -0.444 29.078 29.700 -0.297 0.000 0.835 156 E HN 0.726 nan 8.360 nan 0.000 0.493 157 N N -1.844 116.599 118.700 -0.428 0.000 2.325 157 N HA 0.013 4.803 4.740 0.084 0.000 0.220 157 N C -0.167 175.400 175.510 0.096 0.000 1.176 157 N CA 0.006 52.871 53.050 -0.308 0.000 0.861 157 N CB 0.675 38.700 38.487 -0.769 0.000 1.230 157 N HN 0.452 nan 8.380 nan 0.000 0.479 158 W N 2.321 123.420 121.300 -0.335 0.000 1.948 158 W HA 0.464 5.174 4.660 0.084 0.000 0.335 158 W C 1.342 177.774 176.519 -0.145 0.000 0.753 158 W CA -1.191 55.791 57.345 -0.605 0.000 2.601 158 W CB -0.375 28.376 29.460 -1.181 0.000 2.143 158 W HN -0.015 nan 8.180 nan 0.000 0.636 159 K N 0.988 121.538 120.400 0.249 0.000 2.228 159 K HA -0.012 4.359 4.320 0.084 0.000 0.202 159 K C 1.333 178.088 176.600 0.258 0.000 1.051 159 K CA 1.351 57.759 56.287 0.202 0.000 0.960 159 K CB 0.426 32.996 32.500 0.118 0.000 0.743 159 K HN 0.177 nan 8.250 nan 0.000 0.458 160 E N 0.783 121.209 120.200 0.377 0.000 2.351 160 E HA 0.055 4.456 4.350 0.084 0.000 0.255 160 E C 0.298 177.060 176.600 0.270 0.000 1.188 160 E CA 0.145 56.694 56.400 0.249 0.000 0.940 160 E CB 0.013 29.801 29.700 0.147 0.000 1.094 160 E HN 0.233 nan 8.360 nan 0.000 0.474 161 D N -0.014 120.459 120.400 0.121 0.000 2.149 161 D HA -0.073 4.618 4.640 0.084 0.000 0.194 161 D C 0.657 176.984 176.300 0.045 0.000 1.001 161 D CA 2.110 56.153 54.000 0.071 0.000 0.849 161 D CB 0.253 41.059 40.800 0.012 0.000 0.939 161 D HN 0.718 nan 8.370 nan 0.000 0.449 162 E N -1.686 118.463 120.200 -0.085 0.000 2.392 162 E HA 0.617 5.017 4.350 0.084 0.000 0.279 162 E C -0.619 175.571 176.600 -0.684 0.000 0.964 162 E CA -1.114 55.054 56.400 -0.386 0.000 0.777 162 E CB 2.060 31.610 29.700 -0.250 0.000 1.249 162 E HN 0.043 nan 8.360 nan 0.000 0.449 163 G N 0.286 108.308 108.800 -1.298 0.000 2.576 163 G HA2 0.456 4.466 3.960 0.084 0.000 0.290 163 G HA3 0.456 4.466 3.960 0.084 0.000 0.290 163 G C -1.629 172.882 174.900 -0.647 0.000 1.442 163 G CA -0.585 43.962 45.100 -0.921 0.000 0.792 163 G HN 0.383 nan 8.290 nan 0.000 0.491 164 V N 1.333 121.116 119.914 -0.219 0.000 2.459 164 V HA 0.756 4.926 4.120 0.084 0.000 0.295 164 V C 0.289 176.391 176.094 0.014 0.000 1.029 164 V CA -0.509 61.733 62.300 -0.097 0.000 0.874 164 V CB 1.013 32.789 31.823 -0.078 0.000 0.985 164 V HN 0.873 nan 8.190 nan 0.000 0.438 165 I N 1.333 121.912 120.570 0.015 0.000 3.095 165 I HA 0.612 4.832 4.170 0.084 0.000 0.310 165 I C -0.840 175.286 176.117 0.015 0.000 1.196 165 I CA -1.001 60.331 61.300 0.052 0.000 0.985 165 I CB 2.586 40.621 38.000 0.057 0.000 1.250 165 I HN 0.527 nan 8.210 nan 0.000 0.446 166 N N 2.527 121.247 118.700 0.034 0.000 2.437 166 N HA 0.264 5.055 4.740 0.084 0.000 0.243 166 N C 0.617 176.120 175.510 -0.011 0.000 1.041 166 N CA -0.627 52.420 53.050 -0.005 0.000 0.940 166 N CB 1.181 39.663 38.487 -0.008 0.000 1.133 166 N HN 0.747 nan 8.380 nan 0.000 0.506 167 L N 5.022 126.204 121.223 -0.069 0.000 2.012 167 L HA -0.126 4.264 4.340 0.084 0.000 0.210 167 L C 1.708 178.509 176.870 -0.115 0.000 1.073 167 L CA 1.649 56.424 54.840 -0.109 0.000 0.748 167 L CB -0.441 41.500 42.059 -0.197 0.000 0.891 167 L HN 0.716 nan 8.230 nan 0.000 0.431 168 L N -0.741 120.398 121.223 -0.141 0.000 2.043 168 L HA -0.272 4.118 4.340 0.084 0.000 0.212 168 L C 2.494 179.306 176.870 -0.095 0.000 1.075 168 L CA 1.989 56.741 54.840 -0.147 0.000 0.752 168 L CB -0.325 41.636 42.059 -0.164 0.000 0.891 168 L HN 0.491 nan 8.230 nan 0.000 0.432 169 E N -0.578 119.590 120.200 -0.054 0.000 2.076 169 E HA -0.197 4.204 4.350 0.084 0.000 0.190 169 E C 1.630 178.225 176.600 -0.009 0.000 0.979 169 E CA 1.141 57.529 56.400 -0.020 0.000 0.807 169 E CB 0.084 29.793 29.700 0.016 0.000 0.761 169 E HN 0.495 nan 8.360 nan 0.000 0.454 170 D N 0.040 120.456 120.400 0.026 0.000 2.183 170 D HA -0.091 4.600 4.640 0.084 0.000 0.203 170 D C 1.836 177.960 176.300 -0.293 0.000 0.969 170 D CA 0.571 54.569 54.000 -0.004 0.000 0.842 170 D CB -0.265 40.716 40.800 0.301 0.000 0.957 170 D HN 0.161 nan 8.370 nan 0.000 0.484 171 C N 0.404 119.592 119.300 -0.187 0.000 2.446 171 C HA 0.021 4.532 4.460 0.084 0.000 0.277 171 C C 2.795 177.651 174.990 -0.224 0.000 1.275 171 C CA 0.963 59.845 59.018 -0.226 0.000 1.727 171 C CB -1.103 26.537 27.740 -0.166 0.000 2.010 171 C HN 0.449 nan 8.230 nan 0.000 0.486 172 G N 0.473 109.178 108.800 -0.158 0.000 2.442 172 G HA2 -0.111 3.899 3.960 0.084 0.000 0.219 172 G HA3 -0.111 3.899 3.960 0.084 0.000 0.219 172 G C 1.853 176.667 174.900 -0.143 0.000 1.141 172 G CA 1.163 46.190 45.100 -0.122 0.000 0.763 172 G HN 0.620 nan 8.290 nan 0.000 0.554 173 A N 0.542 123.252 122.820 -0.183 0.000 1.877 173 A HA 0.066 4.436 4.320 0.084 0.000 0.216 173 A C 2.458 179.872 177.584 -0.283 0.000 1.186 173 A CA 1.750 53.686 52.037 -0.167 0.000 0.620 173 A CB -0.352 18.612 19.000 -0.060 0.000 0.822 173 A HN 0.374 nan 8.150 nan 0.000 0.443 174 M N -0.555 118.739 119.600 -0.511 0.000 2.159 174 M HA -0.105 4.426 4.480 0.084 0.000 0.263 174 M C 1.890 178.037 176.300 -0.254 0.000 1.063 174 M CA 1.082 56.107 55.300 -0.459 0.000 1.110 174 M CB -0.344 31.922 32.600 -0.557 0.000 1.374 174 M HN 0.329 nan 8.290 nan 0.000 0.411 175 I N -0.105 120.339 120.570 -0.210 0.000 2.202 175 I HA -0.251 3.969 4.170 0.084 0.000 0.242 175 I C 2.423 178.472 176.117 -0.113 0.000 1.091 175 I CA 1.514 62.727 61.300 -0.144 0.000 1.368 175 I CB -0.900 37.032 38.000 -0.113 0.000 1.058 175 I HN 0.281 nan 8.210 nan 0.000 0.410 176 I N 1.475 121.981 120.570 -0.107 0.000 2.163 176 I HA -0.287 3.933 4.170 0.084 0.000 0.240 176 I C 2.190 178.265 176.117 -0.070 0.000 1.081 176 I CA 1.587 62.832 61.300 -0.092 0.000 1.353 176 I CB -0.346 37.617 38.000 -0.062 0.000 1.054 176 I HN 0.173 nan 8.210 nan 0.000 0.407 177 N N 0.371 119.036 118.700 -0.058 0.000 2.061 177 N HA -0.210 4.580 4.740 0.084 0.000 0.193 177 N C 1.938 177.413 175.510 -0.058 0.000 1.030 177 N CA 2.370 55.401 53.050 -0.032 0.000 0.856 177 N CB -1.178 37.293 38.487 -0.025 0.000 1.023 177 N HN 0.604 nan 8.380 nan 0.000 0.424 178 T N -1.835 112.661 114.554 -0.096 0.000 2.857 178 T HA 0.136 4.537 4.350 0.084 0.000 0.266 178 T C 1.992 176.625 174.700 -0.112 0.000 1.048 178 T CA 1.110 63.143 62.100 -0.112 0.000 1.139 178 T CB -0.447 68.335 68.868 -0.143 0.000 0.874 178 T HN 0.194 nan 8.240 nan 0.000 0.455 179 A N 0.905 123.678 122.820 -0.079 0.000 1.877 179 A HA -0.036 4.335 4.320 0.084 0.000 0.216 179 A C 2.770 180.199 177.584 -0.259 0.000 1.186 179 A CA 1.541 53.539 52.037 -0.064 0.000 0.620 179 A CB -1.444 17.518 19.000 -0.063 0.000 0.822 179 A HN 0.695 nan 8.150 nan 0.000 0.443 180 C N -1.331 117.863 119.300 -0.178 0.000 2.440 180 C HA -0.067 4.444 4.460 0.084 0.000 0.278 180 C C 2.843 177.788 174.990 -0.074 0.000 1.295 180 C CA 1.364 60.331 59.018 -0.086 0.000 1.738 180 C CB -1.063 26.782 27.740 0.176 0.000 1.987 180 C HN 0.766 nan 8.230 nan 0.000 0.492 181 Q N 0.133 119.887 119.800 -0.077 0.000 2.170 181 Q HA -0.139 4.251 4.340 0.084 0.000 0.203 181 Q C 2.071 177.959 176.000 -0.187 0.000 0.976 181 Q CA 2.036 57.798 55.803 -0.068 0.000 0.858 181 Q CB -0.634 28.077 28.738 -0.045 0.000 0.907 181 Q HN 0.687 nan 8.270 nan 0.000 0.433 182 C N -0.918 118.158 119.300 -0.374 0.000 2.476 182 C HA 0.054 4.565 4.460 0.084 0.000 0.278 182 C C 2.340 176.918 174.990 -0.686 0.000 1.274 182 C CA 0.551 59.086 59.018 -0.805 0.000 1.713 182 C CB -0.821 26.244 27.740 -1.125 0.000 2.039 182 C HN 0.534 nan 8.230 nan 0.000 0.484 183 L N -1.677 119.188 121.223 -0.597 0.000 2.416 183 L HA 0.217 4.607 4.340 0.084 0.000 0.216 183 L C -0.111 176.531 176.870 -0.379 0.000 1.098 183 L CA 0.503 54.991 54.840 -0.586 0.000 0.840 183 L CB -0.156 41.311 42.059 -0.987 0.000 0.981 183 L HN 0.171 nan 8.230 nan 0.000 0.462 184 F N -0.107 119.827 119.950 -0.026 0.000 2.522 184 F HA 0.608 5.185 4.527 0.083 0.000 0.324 184 F C 0.955 176.771 175.800 0.027 0.000 1.077 184 F CA -1.619 56.394 58.000 0.022 0.000 0.944 184 F CB 0.874 39.907 39.000 0.056 0.000 1.175 184 F HN -0.240 nan 8.300 nan 0.000 0.468 185 G N 0.631 109.589 108.800 0.264 0.000 2.616 185 G HA2 0.149 4.160 3.960 0.084 0.000 0.268 185 G HA3 0.149 4.160 3.960 0.084 0.000 0.268 185 G C 0.655 175.623 174.900 0.114 0.000 1.213 185 G CA -0.261 44.926 45.100 0.145 0.000 0.926 185 G HN 0.650 nan 8.290 nan 0.000 0.523 186 E N -0.063 120.184 120.200 0.079 0.000 2.072 186 E HA -0.154 4.246 4.350 0.084 0.000 0.191 186 E C 2.250 178.876 176.600 0.044 0.000 0.985 186 E CA 1.471 57.908 56.400 0.063 0.000 0.801 186 E CB -0.005 29.725 29.700 0.050 0.000 0.750 186 E HN 0.670 nan 8.360 nan 0.000 0.452 187 D N 1.207 121.625 120.400 0.030 0.000 2.116 187 D HA -0.230 4.460 4.640 0.084 0.000 0.193 187 D C 2.079 178.373 176.300 -0.009 0.000 0.998 187 D CA 0.663 54.668 54.000 0.009 0.000 0.836 187 D CB -0.809 39.991 40.800 0.001 0.000 0.951 187 D HN 0.169 nan 8.370 nan 0.000 0.449 188 L N 0.919 122.131 121.223 -0.018 0.000 1.994 188 L HA -0.081 4.310 4.340 0.084 0.000 0.208 188 L C 2.470 179.324 176.870 -0.026 0.000 1.071 188 L CA 1.677 56.470 54.840 -0.079 0.000 0.745 188 L CB -0.757 41.206 42.059 -0.159 0.000 0.892 188 L HN 0.008 nan 8.230 nan 0.000 0.431 189 R N -0.825 119.706 120.500 0.052 0.000 2.189 189 R HA -0.149 4.242 4.340 0.084 0.000 0.218 189 R C 2.055 178.393 176.300 0.063 0.000 1.074 189 R CA 0.652 56.807 56.100 0.092 0.000 0.991 189 R CB 0.075 30.450 30.300 0.124 0.000 0.883 189 R HN 0.203 nan 8.270 nan 0.000 0.457 190 K N 0.409 120.832 120.400 0.039 0.000 2.044 190 K HA -0.017 4.354 4.320 0.084 0.000 0.204 190 K C 1.948 178.561 176.600 0.022 0.000 1.049 190 K CA 1.362 57.667 56.287 0.029 0.000 0.945 190 K CB 0.045 32.557 32.500 0.021 0.000 0.724 190 K HN -0.016 nan 8.250 nan 0.000 0.440 191 R N -0.710 119.792 120.500 0.003 0.000 2.093 191 R HA 0.083 4.473 4.340 0.084 0.000 0.224 191 R C -0.108 176.199 176.300 0.012 0.000 1.101 191 R CA 0.528 56.626 56.100 -0.004 0.000 0.979 191 R CB 0.051 30.331 30.300 -0.034 0.000 0.877 191 R HN -0.022 nan 8.270 nan 0.000 0.441 192 L N 2.411 123.620 121.223 -0.024 0.000 2.384 192 L HA 0.261 4.651 4.340 0.084 0.000 0.261 192 L C -0.699 176.212 176.870 0.069 0.000 1.024 192 L CA -0.731 54.083 54.840 -0.043 0.000 0.899 192 L CB 0.533 42.422 42.059 -0.283 0.000 1.243 192 L HN 0.165 nan 8.230 nan 0.000 0.449 193 N N 2.587 121.373 118.700 0.144 0.000 2.424 193 N HA 0.219 5.010 4.740 0.084 0.000 0.257 193 N C 0.862 176.509 175.510 0.229 0.000 1.250 193 N CA 0.051 53.197 53.050 0.160 0.000 0.946 193 N CB 1.216 39.772 38.487 0.114 0.000 1.175 193 N HN 0.531 nan 8.380 nan 0.000 0.477 194 A N 1.253 124.198 122.820 0.209 0.000 1.972 194 A HA -0.212 4.159 4.320 0.084 0.000 0.219 194 A C 2.386 180.093 177.584 0.206 0.000 1.169 194 A CA 1.302 53.471 52.037 0.220 0.000 0.635 194 A CB -0.682 18.397 19.000 0.131 0.000 0.810 194 A HN 0.874 nan 8.150 nan 0.000 0.446 195 R N -1.093 119.507 120.500 0.167 0.000 2.070 195 R HA -0.177 4.214 4.340 0.084 0.000 0.232 195 R C 2.165 178.590 176.300 0.209 0.000 1.138 195 R CA 2.061 58.248 56.100 0.146 0.000 0.936 195 R CB -0.690 29.668 30.300 0.096 0.000 0.839 195 R HN 0.804 nan 8.270 nan 0.000 0.429 196 H N -1.208 117.916 119.070 0.090 0.000 2.251 196 H HA -0.227 4.380 4.556 0.085 0.000 0.294 196 H C 2.007 177.415 175.328 0.132 0.000 1.078 196 H CA 1.953 58.044 56.048 0.070 0.000 1.246 196 H CB -0.251 29.523 29.762 0.020 0.000 1.358 196 H HN 0.275 nan 8.280 nan 0.000 0.488 197 F N 0.582 120.578 119.950 0.076 0.000 2.063 197 F HA -0.360 4.217 4.527 0.083 0.000 0.298 197 F C 2.718 178.548 175.800 0.048 0.000 1.105 197 F CA 1.066 59.077 58.000 0.018 0.000 1.215 197 F CB -0.227 38.810 39.000 0.063 0.000 0.972 197 F HN 0.296 nan 8.300 nan 0.000 0.483 198 A N -0.942 122.066 122.820 0.313 0.000 2.067 198 A HA -0.210 4.160 4.320 0.084 0.000 0.219 198 A C 1.850 179.519 177.584 0.142 0.000 1.158 198 A CA 1.528 53.667 52.037 0.170 0.000 0.661 198 A CB -0.569 18.485 19.000 0.091 0.000 0.801 198 A HN 0.539 nan 8.150 nan 0.000 0.452 199 Q N -0.321 119.576 119.800 0.163 0.000 2.083 199 Q HA 0.033 4.424 4.340 0.084 0.000 0.198 199 Q C 1.990 178.063 176.000 0.122 0.000 0.969 199 Q CA 1.319 57.201 55.803 0.131 0.000 0.838 199 Q CB -0.270 28.563 28.738 0.159 0.000 0.900 199 Q HN 0.686 nan 8.270 nan 0.000 0.436 200 L N -0.136 121.166 121.223 0.132 0.000 2.056 200 L HA -0.164 4.226 4.340 0.084 0.000 0.207 200 L C 2.233 179.185 176.870 0.137 0.000 1.078 200 L CA 0.927 55.819 54.840 0.088 0.000 0.749 200 L CB -0.565 41.482 42.059 -0.019 0.000 0.901 200 L HN 0.272 nan 8.230 nan 0.000 0.433 201 L N -0.521 120.830 121.223 0.214 0.000 2.042 201 L HA -0.241 4.149 4.340 0.084 0.000 0.210 201 L C 2.945 179.909 176.870 0.156 0.000 1.076 201 L CA 1.462 56.442 54.840 0.233 0.000 0.749 201 L CB -0.459 41.738 42.059 0.230 0.000 0.893 201 L HN 0.275 nan 8.230 nan 0.000 0.432 202 S N 0.277 116.033 115.700 0.094 0.000 2.370 202 S HA -0.236 4.285 4.470 0.084 0.000 0.226 202 S C 1.933 176.560 174.600 0.045 0.000 1.033 202 S CA 1.897 60.119 58.200 0.036 0.000 1.011 202 S CB -0.187 63.027 63.200 0.023 0.000 0.852 202 S HN 0.405 nan 8.310 nan 0.000 0.457 203 K N 0.343 120.779 120.400 0.060 0.000 2.589 203 K HA 0.410 4.781 4.320 0.084 0.000 0.204 203 K C 1.307 177.940 176.600 0.056 0.000 1.029 203 K CA 0.443 56.759 56.287 0.050 0.000 1.177 203 K CB -0.659 31.868 32.500 0.045 0.000 0.902 203 K HN 0.636 nan 8.250 nan 0.000 0.501 204 M N -0.417 119.234 119.600 0.085 0.000 3.049 204 M HA 0.047 4.578 4.480 0.084 0.000 0.234 204 M C 1.446 177.815 176.300 0.114 0.000 1.632 204 M CA 0.562 55.912 55.300 0.083 0.000 1.259 204 M CB 0.394 33.051 32.600 0.094 0.000 1.199 204 M HN 0.556 nan 8.290 nan 0.000 0.580 205 E N 1.347 121.670 120.200 0.205 0.000 2.495 205 E HA -0.003 4.398 4.350 0.084 0.000 0.204 205 E C 1.271 177.925 176.600 0.090 0.000 1.163 205 E CA 0.797 57.307 56.400 0.182 0.000 0.922 205 E CB -0.578 29.231 29.700 0.182 0.000 0.918 205 E HN 0.506 nan 8.360 nan 0.000 0.537 206 S N 0.828 116.568 115.700 0.067 0.000 2.561 206 S HA 0.076 4.597 4.470 0.084 0.000 0.225 206 S C 1.829 176.456 174.600 0.046 0.000 0.977 206 S CA 0.351 58.577 58.200 0.043 0.000 0.926 206 S CB 0.167 63.386 63.200 0.032 0.000 0.769 206 S HN 0.104 nan 8.310 nan 0.000 0.533 207 S N -0.263 115.471 115.700 0.057 0.000 2.819 207 S HA 0.446 4.967 4.470 0.084 0.000 0.249 207 S C 0.312 174.954 174.600 0.070 0.000 1.030 207 S CA -0.321 57.911 58.200 0.053 0.000 1.052 207 S CB 0.193 63.414 63.200 0.036 0.000 1.017 207 S HN 0.461 nan 8.310 nan 0.000 0.576 208 L N 2.672 123.951 121.223 0.094 0.000 3.154 208 L HA 0.500 4.891 4.340 0.084 0.000 0.266 208 L C -0.307 176.632 176.870 0.115 0.000 1.300 208 L CA -0.138 54.772 54.840 0.116 0.000 1.028 208 L CB 0.247 42.409 42.059 0.172 0.000 1.412 208 L HN 0.332 nan 8.230 nan 0.000 0.564 209 I N -3.720 116.910 120.570 0.100 0.000 2.474 209 I HA 0.271 4.491 4.170 0.084 0.000 0.287 209 I C -1.613 174.572 176.117 0.113 0.000 1.048 209 I CA -2.003 59.360 61.300 0.105 0.000 1.383 209 I CB 0.463 38.520 38.000 0.095 0.000 1.412 209 I HN -0.070 nan 8.210 nan 0.000 0.531 210 P HA -0.245 nan 4.420 nan 0.000 0.216 210 P C 1.609 178.993 177.300 0.140 0.000 1.153 210 P CA 2.138 65.306 63.100 0.114 0.000 0.858 210 P CB 0.145 31.876 31.700 0.051 0.000 0.789 211 A N -0.482 122.411 122.820 0.122 0.000 1.948 211 A HA -0.180 4.191 4.320 0.084 0.000 0.220 211 A C 2.249 179.915 177.584 0.138 0.000 1.177 211 A CA 2.410 54.521 52.037 0.123 0.000 0.636 211 A CB -1.449 17.625 19.000 0.124 0.000 0.815 211 A HN 0.261 nan 8.150 nan 0.000 0.449 212 A N -0.780 122.118 122.820 0.129 0.000 1.942 212 A HA 0.249 4.619 4.320 0.084 0.000 0.209 212 A C 2.185 179.856 177.584 0.144 0.000 1.214 212 A CA 1.222 53.331 52.037 0.120 0.000 0.686 212 A CB -0.755 18.299 19.000 0.089 0.000 0.871 212 A HN 0.986 nan 8.150 nan 0.000 0.460 213 V N -3.273 116.735 119.914 0.158 0.000 2.591 213 V HA -0.070 4.100 4.120 0.084 0.000 0.249 213 V C 2.208 178.440 176.094 0.230 0.000 1.053 213 V CA 1.640 64.041 62.300 0.169 0.000 1.068 213 V CB -1.332 30.575 31.823 0.139 0.000 0.689 213 V HN 0.352 nan 8.190 nan 0.000 0.462 214 F N 2.021 122.046 119.950 0.124 0.000 2.063 214 F HA -0.271 4.308 4.527 0.087 0.000 0.298 214 F C 2.728 178.687 175.800 0.266 0.000 1.109 214 F CA 3.911 62.018 58.000 0.178 0.000 1.212 214 F CB -0.365 38.694 39.000 0.099 0.000 0.973 214 F HN 0.254 nan 8.300 nan 0.000 0.480 215 M N 0.398 120.123 119.600 0.208 0.000 2.098 215 M HA 0.009 4.539 4.480 0.084 0.000 0.262 215 M C -0.238 176.066 176.300 0.008 0.000 1.072 215 M CA 1.994 57.344 55.300 0.083 0.000 1.133 215 M CB -2.950 29.745 32.600 0.159 0.000 1.344 215 M HN 0.106 nan 8.290 nan 0.000 0.414 216 P HA -0.156 nan 4.420 nan 0.000 0.222 216 P C 1.376 178.684 177.300 0.013 0.000 1.147 216 P CA 1.399 64.515 63.100 0.027 0.000 0.790 216 P CB -0.544 31.190 31.700 0.057 0.000 0.780 217 W N 0.576 121.797 121.300 -0.132 0.000 2.409 217 W HA -0.068 4.642 4.660 0.083 0.000 0.299 217 W C 2.114 178.499 176.519 -0.225 0.000 1.203 217 W CA 0.918 58.166 57.345 -0.161 0.000 1.298 217 W CB -0.893 28.470 29.460 -0.161 0.000 1.127 217 W HN -0.231 nan 8.180 nan 0.000 0.528 218 L N 0.931 121.890 121.223 -0.441 0.000 1.973 218 L HA -0.052 4.339 4.340 0.084 0.000 0.208 218 L C 2.124 178.715 176.870 -0.465 0.000 1.073 218 L CA 1.301 55.742 54.840 -0.664 0.000 0.746 218 L CB -1.491 40.291 42.059 -0.462 0.000 0.891 218 L HN 0.066 nan 8.230 nan 0.000 0.433 219 L N 0.210 121.276 121.223 -0.263 0.000 2.456 219 L HA 0.053 4.443 4.340 0.084 0.000 0.266 219 L C 0.755 177.493 176.870 -0.220 0.000 1.258 219 L CA 0.282 55.012 54.840 -0.183 0.000 0.823 219 L CB -0.647 41.353 42.059 -0.098 0.000 1.100 219 L HN 0.329 nan 8.230 nan 0.000 0.531 220 R N 1.084 121.485 120.500 -0.164 0.000 2.396 220 R HA 0.641 5.031 4.340 0.084 0.000 0.292 220 R C -1.504 174.744 176.300 -0.087 0.000 1.240 220 R CA -0.409 55.595 56.100 -0.161 0.000 1.270 220 R CB 0.639 30.839 30.300 -0.167 0.000 1.108 220 R HN 0.564 nan 8.270 nan 0.000 0.573 221 L N 2.331 123.516 121.223 -0.063 0.000 2.354 221 L HA 0.594 4.985 4.340 0.084 0.000 0.264 221 L C -2.265 174.605 176.870 0.000 0.000 1.008 221 L CA -2.632 52.194 54.840 -0.025 0.000 0.819 221 L CB 1.775 43.824 42.059 -0.016 0.000 1.339 221 L HN 0.258 nan 8.230 nan 0.000 0.420 222 P HA 0.085 nan 4.420 nan 0.000 0.269 222 P C -0.421 176.899 177.300 0.034 0.000 1.209 222 P CA -0.488 62.625 63.100 0.021 0.000 0.776 222 P CB 0.398 32.108 31.700 0.017 0.000 0.876 223 L N 4.773 126.020 121.223 0.040 0.000 2.667 223 L HA 0.017 4.408 4.340 0.084 0.000 0.278 223 L C -1.551 175.341 176.870 0.037 0.000 1.217 223 L CA -0.600 54.267 54.840 0.045 0.000 0.935 223 L CB -0.112 41.965 42.059 0.030 0.000 1.193 223 L HN 0.407 nan 8.230 nan 0.000 0.493 229 C N -0.759 118.543 119.300 0.003 0.000 3.931 229 C HA 0.643 5.154 4.460 0.084 0.000 0.378 229 C C 2.319 177.299 174.990 -0.018 0.000 1.554 229 C CA 1.530 60.544 59.018 -0.007 0.000 1.926 229 C CB 0.559 28.290 27.740 -0.016 0.000 2.837 229 C HN 0.906 nan 8.230 nan 0.000 0.701 230 R N 2.129 122.624 120.500 -0.009 0.000 2.200 230 R HA 0.127 4.517 4.340 0.084 0.000 0.208 230 R C 1.940 178.244 176.300 0.007 0.000 1.033 230 R CA 1.607 57.707 56.100 0.000 0.000 1.000 230 R CB -1.230 29.075 30.300 0.008 0.000 0.906 230 R HN 0.931 nan 8.270 nan 0.000 0.462 231 E N -0.133 120.070 120.200 0.006 0.000 2.152 231 E HA 0.015 4.416 4.350 0.084 0.000 0.192 231 E C 2.071 178.672 176.600 0.003 0.000 0.983 231 E CA 1.009 57.413 56.400 0.007 0.000 0.818 231 E CB -0.206 29.499 29.700 0.009 0.000 0.758 231 E HN 0.425 nan 8.360 nan 0.000 0.467 232 A N 1.243 124.065 122.820 0.002 0.000 1.970 232 A HA -0.005 4.366 4.320 0.084 0.000 0.216 232 A C 2.266 179.839 177.584 -0.019 0.000 1.170 232 A CA 0.861 52.896 52.037 -0.004 0.000 0.645 232 A CB -0.329 18.678 19.000 0.012 0.000 0.816 232 A HN 0.127 nan 8.150 nan 0.000 0.447 233 R N -0.524 119.971 120.500 -0.009 0.000 2.061 233 R HA -0.088 4.303 4.340 0.084 0.000 0.230 233 R C 2.484 178.780 176.300 -0.006 0.000 1.140 233 R CA 1.289 57.386 56.100 -0.006 0.000 0.940 233 R CB -0.456 29.851 30.300 0.010 0.000 0.839 233 R HN 0.473 nan 8.270 nan 0.000 0.429 234 A N 0.893 123.718 122.820 0.009 0.000 1.986 234 A HA -0.242 4.128 4.320 0.084 0.000 0.220 234 A C 1.962 179.538 177.584 -0.014 0.000 1.171 234 A CA 1.680 53.723 52.037 0.010 0.000 0.640 234 A CB -0.457 18.552 19.000 0.014 0.000 0.811 234 A HN 0.481 nan 8.150 nan 0.000 0.451 235 E N -0.409 119.774 120.200 -0.029 0.000 2.017 235 E HA -0.164 4.237 4.350 0.084 0.000 0.193 235 E C 1.939 178.480 176.600 -0.098 0.000 0.997 235 E CA 1.134 57.504 56.400 -0.050 0.000 0.804 235 E CB -0.216 29.457 29.700 -0.044 0.000 0.757 235 E HN 0.576 nan 8.360 nan 0.000 0.448 236 L N 0.832 121.975 121.223 -0.135 0.000 2.013 236 L HA -0.289 4.101 4.340 0.084 0.000 0.212 236 L C 2.855 179.642 176.870 -0.138 0.000 1.073 236 L CA 1.925 56.647 54.840 -0.197 0.000 0.753 236 L CB -0.362 41.575 42.059 -0.203 0.000 0.890 236 L HN 0.292 nan 8.230 nan 0.000 0.432 237 Q N -0.210 119.548 119.800 -0.071 0.000 2.084 237 Q HA -0.281 4.109 4.340 0.084 0.000 0.202 237 Q C 2.299 178.278 176.000 -0.036 0.000 0.978 237 Q CA 1.789 57.572 55.803 -0.033 0.000 0.844 237 Q CB -0.031 28.724 28.738 0.028 0.000 0.898 237 Q HN 0.301 nan 8.270 nan 0.000 0.426 238 K N 0.202 120.581 120.400 -0.036 0.000 2.026 238 K HA -0.170 4.201 4.320 0.084 0.000 0.208 238 K C 2.036 178.606 176.600 -0.049 0.000 1.048 238 K CA 1.535 57.804 56.287 -0.031 0.000 0.929 238 K CB -0.184 32.302 32.500 -0.024 0.000 0.713 238 K HN 0.280 nan 8.250 nan 0.000 0.439 239 I N 1.252 121.776 120.570 -0.077 0.000 2.127 239 I HA -0.337 3.884 4.170 0.084 0.000 0.241 239 I C 2.308 178.359 176.117 -0.109 0.000 1.075 239 I CA 1.220 62.460 61.300 -0.099 0.000 1.334 239 I CB -0.236 37.672 38.000 -0.154 0.000 1.040 239 I HN 0.191 nan 8.210 nan 0.000 0.405 240 L N 0.246 121.391 121.223 -0.130 0.000 2.017 240 L HA -0.162 4.228 4.340 0.084 0.000 0.208 240 L C 2.704 179.530 176.870 -0.073 0.000 1.073 240 L CA 1.662 56.429 54.840 -0.121 0.000 0.745 240 L CB -1.322 40.661 42.059 -0.126 0.000 0.894 240 L HN 0.349 nan 8.230 nan 0.000 0.432 241 G N -0.345 108.425 108.800 -0.050 0.000 2.442 241 G HA2 -0.256 3.755 3.960 0.084 0.000 0.219 241 G HA3 -0.256 3.755 3.960 0.084 0.000 0.219 241 G C 1.411 176.294 174.900 -0.029 0.000 1.141 241 G CA 0.796 45.879 45.100 -0.029 0.000 0.763 241 G HN 0.426 nan 8.290 nan 0.000 0.554 242 E N 0.095 120.274 120.200 -0.036 0.000 2.028 242 E HA -0.043 4.357 4.350 0.084 0.000 0.191 242 E C 2.515 179.095 176.600 -0.034 0.000 0.988 242 E CA 0.723 57.104 56.400 -0.031 0.000 0.799 242 E CB -0.198 29.483 29.700 -0.031 0.000 0.755 242 E HN 0.464 nan 8.360 nan 0.000 0.447 243 I N 1.258 121.800 120.570 -0.048 0.000 2.185 243 I HA -0.341 3.879 4.170 0.084 0.000 0.246 243 I C 2.371 178.465 176.117 -0.039 0.000 1.088 243 I CA 1.260 62.530 61.300 -0.050 0.000 1.347 243 I CB -0.396 37.556 38.000 -0.080 0.000 1.041 243 I HN 0.159 nan 8.210 nan 0.000 0.415 244 I N -0.078 120.468 120.570 -0.039 0.000 2.226 244 I HA -0.244 3.976 4.170 0.084 0.000 0.245 244 I C 2.495 178.600 176.117 -0.020 0.000 1.100 244 I CA 1.220 62.502 61.300 -0.029 0.000 1.374 244 I CB -0.361 37.623 38.000 -0.026 0.000 1.057 244 I HN 0.069 nan 8.210 nan 0.000 0.413 245 V N 1.145 121.048 119.914 -0.018 0.000 2.307 245 V HA -0.246 3.924 4.120 0.084 0.000 0.245 245 V C 2.799 178.886 176.094 -0.012 0.000 1.045 245 V CA 1.780 64.072 62.300 -0.013 0.000 1.024 245 V CB -1.108 30.708 31.823 -0.011 0.000 0.651 245 V HN 0.478 nan 8.190 nan 0.000 0.449 246 A N -0.101 122.710 122.820 -0.014 0.000 1.997 246 A HA -0.283 4.087 4.320 0.084 0.000 0.221 246 A C 2.418 179.996 177.584 -0.009 0.000 1.172 246 A CA 2.155 54.185 52.037 -0.011 0.000 0.645 246 A CB -0.498 18.493 19.000 -0.014 0.000 0.813 246 A HN 0.520 nan 8.150 nan 0.000 0.454 247 R N -1.499 118.995 120.500 -0.010 0.000 2.080 247 R HA 0.001 4.391 4.340 0.084 0.000 0.222 247 R C 2.503 178.799 176.300 -0.007 0.000 1.107 247 R CA 1.290 57.386 56.100 -0.008 0.000 0.980 247 R CB -0.373 29.922 30.300 -0.009 0.000 0.879 247 R HN 0.674 nan 8.270 nan 0.000 0.439 248 E N 1.386 121.581 120.200 -0.009 0.000 2.274 248 E HA -0.141 4.259 4.350 0.084 0.000 0.194 248 E C 1.950 178.546 176.600 -0.007 0.000 0.996 248 E CA 1.621 58.016 56.400 -0.009 0.000 0.840 248 E CB -0.579 29.116 29.700 -0.010 0.000 0.772 248 E HN 0.526 nan 8.360 nan 0.000 0.491 249 K N 0.223 120.619 120.400 -0.006 0.000 2.137 249 K HA 0.359 4.729 4.320 0.084 0.000 0.202 249 K C 1.851 178.449 176.600 -0.004 0.000 1.052 249 K CA 1.258 57.542 56.287 -0.005 0.000 0.961 249 K CB -1.069 31.428 32.500 -0.005 0.000 0.741 249 K HN 0.865 nan 8.250 nan 0.000 0.452 260 D N 0.824 121.276 120.400 0.087 0.000 2.376 260 D HA 0.368 5.058 4.640 0.084 0.000 0.268 260 D C 1.411 177.782 176.300 0.119 0.000 1.252 260 D CA -0.151 53.924 54.000 0.125 0.000 1.041 260 D CB -0.188 40.713 40.800 0.168 0.000 1.109 260 D HN 0.342 nan 8.370 nan 0.000 0.552 261 L N -0.677 120.634 121.223 0.146 0.000 2.056 261 L HA -0.036 4.354 4.340 0.084 0.000 0.207 261 L C 2.126 179.086 176.870 0.149 0.000 1.078 261 L CA 1.287 56.199 54.840 0.120 0.000 0.749 261 L CB -0.924 41.171 42.059 0.060 0.000 0.901 261 L HN 0.468 nan 8.230 nan 0.000 0.433 262 L N 0.208 121.564 121.223 0.222 0.000 2.017 262 L HA 0.043 4.433 4.340 0.084 0.000 0.208 262 L C 2.342 179.244 176.870 0.053 0.000 1.073 262 L CA 2.185 57.104 54.840 0.131 0.000 0.745 262 L CB -1.563 40.554 42.059 0.097 0.000 0.894 262 L HN 0.287 nan 8.230 nan 0.000 0.432 263 G N -1.121 107.711 108.800 0.054 0.000 2.432 263 G HA2 -0.186 3.824 3.960 0.084 0.000 0.219 263 G HA3 -0.186 3.824 3.960 0.084 0.000 0.219 263 G C 1.466 176.358 174.900 -0.013 0.000 1.135 263 G CA 0.585 45.694 45.100 0.016 0.000 0.767 263 G HN 0.625 nan 8.290 nan 0.000 0.550 264 G N 0.666 109.464 108.800 -0.003 0.000 2.394 264 G HA2 -0.060 3.950 3.960 0.084 0.000 0.215 264 G HA3 -0.060 3.950 3.960 0.084 0.000 0.215 264 G C 1.781 176.626 174.900 -0.091 0.000 1.165 264 G CA 0.479 45.555 45.100 -0.039 0.000 0.784 264 G HN 0.409 nan 8.290 nan 0.000 0.535 265 L N -0.262 120.924 121.223 -0.062 0.000 2.046 265 L HA -0.016 4.374 4.340 0.084 0.000 0.208 265 L C 2.661 179.431 176.870 -0.166 0.000 1.077 265 L CA 0.213 54.988 54.840 -0.108 0.000 0.747 265 L CB -0.317 41.728 42.059 -0.023 0.000 0.896 265 L HN 0.120 nan 8.230 nan 0.000 0.432 266 L N -0.141 121.021 121.223 -0.102 0.000 2.261 266 L HA -0.211 4.179 4.340 0.084 0.000 0.216 266 L C 2.219 179.007 176.870 -0.137 0.000 1.114 266 L CA 1.726 56.505 54.840 -0.101 0.000 0.777 266 L CB -0.658 41.368 42.059 -0.055 0.000 0.910 266 L HN 0.149 nan 8.230 nan 0.000 0.440 267 K N -1.180 119.123 120.400 -0.161 0.000 2.361 267 K HA 0.256 4.627 4.320 0.084 0.000 0.194 267 K C 0.837 177.273 176.600 -0.274 0.000 1.032 267 K CA 0.216 56.403 56.287 -0.168 0.000 1.048 267 K CB 0.199 32.627 32.500 -0.121 0.000 0.842 267 K HN 0.241 nan 8.250 nan 0.000 0.526 268 A N 0.750 123.299 122.820 -0.451 0.000 2.561 268 A HA 0.044 4.415 4.320 0.084 0.000 0.234 268 A C 1.100 178.246 177.584 -0.729 0.000 1.055 268 A CA 0.057 51.577 52.037 -0.861 0.000 0.756 268 A CB 0.401 18.438 19.000 -1.607 0.000 0.986 268 A HN 0.011 nan 8.150 nan 0.000 0.505 269 V N 1.816 121.381 119.914 -0.581 0.000 2.635 269 V HA 0.278 4.449 4.120 0.084 0.000 0.233 269 V C 0.073 176.180 176.094 0.022 0.000 1.097 269 V CA 1.151 63.325 62.300 -0.209 0.000 1.134 269 V CB -1.005 30.781 31.823 -0.061 0.000 0.841 269 V HN 0.963 nan 8.190 nan 0.000 0.496 270 Y N -1.581 118.899 120.300 0.300 0.000 2.683 270 Y HA -0.194 4.413 4.550 0.095 0.000 0.349 270 Y C 1.213 177.188 175.900 0.126 0.000 1.592 270 Y CA -0.514 57.764 58.100 0.298 0.000 1.689 270 Y CB -0.159 38.414 38.460 0.187 0.000 1.914 270 Y HN 0.083 nan 8.280 nan 0.000 0.477 271 R N 0.746 121.406 120.500 0.267 0.000 2.105 271 R HA -0.180 4.210 4.340 0.084 0.000 0.239 271 R C 1.244 177.602 176.300 0.096 0.000 1.135 271 R CA 1.859 58.034 56.100 0.124 0.000 0.967 271 R CB -0.221 30.111 30.300 0.053 0.000 0.861 271 R HN 0.639 nan 8.270 nan 0.000 0.442 272 D N -1.038 119.417 120.400 0.091 0.000 2.349 272 D HA 0.038 4.729 4.640 0.084 0.000 0.224 272 D C 1.163 177.501 176.300 0.063 0.000 1.029 272 D CA 0.832 54.858 54.000 0.043 0.000 0.879 272 D CB 0.364 41.155 40.800 -0.015 0.000 0.906 272 D HN 0.319 nan 8.370 nan 0.000 0.528 273 G N -0.095 108.768 108.800 0.104 0.000 2.234 273 G HA2 -0.269 3.742 3.960 0.084 0.000 0.235 273 G HA3 -0.269 3.742 3.960 0.084 0.000 0.235 273 G C 0.554 175.515 174.900 0.102 0.000 0.997 273 G CA 0.438 45.588 45.100 0.084 0.000 0.623 273 G HN 0.814 nan 8.290 nan 0.000 0.514 274 T N -0.664 113.979 114.554 0.147 0.000 2.899 274 T HA 0.730 5.130 4.350 0.084 0.000 0.284 274 T C 0.508 175.378 174.700 0.285 0.000 1.004 274 T CA -0.280 61.920 62.100 0.167 0.000 1.043 274 T CB 1.924 70.871 68.868 0.131 0.000 1.013 274 T HN 0.565 nan 8.240 nan 0.000 0.518 275 R N 0.823 121.427 120.500 0.174 0.000 2.608 275 R HA 0.500 4.891 4.340 0.084 0.000 0.255 275 R C 0.395 176.816 176.300 0.201 0.000 1.086 275 R CA -0.985 55.160 56.100 0.074 0.000 1.125 275 R CB 0.780 31.059 30.300 -0.035 0.000 1.193 275 R HN 0.597 nan 8.270 nan 0.000 0.553 276 M N 1.450 121.066 119.600 0.027 0.000 2.239 276 M HA 0.021 4.551 4.480 0.084 0.000 0.348 276 M C 0.595 176.959 176.300 0.106 0.000 1.239 276 M CA 0.282 55.664 55.300 0.137 0.000 1.114 276 M CB 0.824 33.426 32.600 0.002 0.000 1.641 276 M HN 0.708 nan 8.290 nan 0.000 0.453 277 S N 2.459 118.247 115.700 0.146 0.000 2.589 277 S HA 0.080 4.601 4.470 0.084 0.000 0.265 277 S C 0.896 175.550 174.600 0.091 0.000 1.342 277 S CA -0.840 57.428 58.200 0.112 0.000 1.005 277 S CB 0.744 64.027 63.200 0.139 0.000 0.909 277 S HN 0.752 nan 8.310 nan 0.000 0.555 278 L N 1.172 122.440 121.223 0.075 0.000 2.034 278 L HA -0.201 4.189 4.340 0.084 0.000 0.217 278 L C 2.381 179.310 176.870 0.097 0.000 1.077 278 L CA 2.830 57.709 54.840 0.064 0.000 0.769 278 L CB -1.598 40.494 42.059 0.055 0.000 0.890 278 L HN 1.046 nan 8.230 nan 0.000 0.435 279 H N -0.670 118.419 119.070 0.031 0.000 2.387 279 H HA -0.122 4.482 4.556 0.081 0.000 0.299 279 H C 2.083 177.443 175.328 0.054 0.000 1.090 279 H CA 2.228 58.298 56.048 0.037 0.000 1.332 279 H CB 0.049 29.835 29.762 0.040 0.000 1.386 279 H HN 0.611 nan 8.280 nan 0.000 0.516 280 E N -0.637 119.594 120.200 0.052 0.000 2.076 280 E HA -0.088 4.313 4.350 0.084 0.000 0.190 280 E C 2.426 179.026 176.600 -0.001 0.000 0.979 280 E CA 1.062 57.471 56.400 0.014 0.000 0.807 280 E CB 0.135 29.916 29.700 0.134 0.000 0.761 280 E HN 0.263 nan 8.360 nan 0.000 0.454 281 V N 1.511 121.434 119.914 0.015 0.000 2.287 281 V HA -0.343 3.828 4.120 0.084 0.000 0.248 281 V C 2.599 178.694 176.094 0.001 0.000 1.053 281 V CA 1.787 64.091 62.300 0.005 0.000 1.027 281 V CB -0.620 31.201 31.823 -0.003 0.000 0.646 281 V HN 0.555 nan 8.190 nan 0.000 0.447 282 C N 1.311 120.602 119.300 -0.016 0.000 2.388 282 C HA -0.174 4.337 4.460 0.084 0.000 0.277 282 C C 3.027 178.011 174.990 -0.009 0.000 1.210 282 C CA 1.350 60.355 59.018 -0.022 0.000 1.743 282 C CB -1.609 26.111 27.740 -0.033 0.000 2.047 282 C HN 0.626 nan 8.230 nan 0.000 0.458 283 G N 0.221 108.979 108.800 -0.070 0.000 2.469 283 G HA2 -0.223 3.787 3.960 0.084 0.000 0.219 283 G HA3 -0.223 3.787 3.960 0.084 0.000 0.219 283 G C 1.565 176.462 174.900 -0.005 0.000 1.150 283 G CA 1.338 46.413 45.100 -0.040 0.000 0.763 283 G HN 0.528 nan 8.290 nan 0.000 0.561 284 M N 0.088 119.673 119.600 -0.025 0.000 2.200 284 M HA 0.185 4.715 4.480 0.084 0.000 0.265 284 M C 2.642 178.964 176.300 0.036 0.000 1.066 284 M CA 0.614 55.894 55.300 -0.033 0.000 1.127 284 M CB -0.789 31.807 32.600 -0.007 0.000 1.379 284 M HN 0.236 nan 8.290 nan 0.000 0.420 285 I N -0.265 120.362 120.570 0.095 0.000 2.264 285 I HA -0.269 3.951 4.170 0.084 0.000 0.248 285 I C 2.290 178.564 176.117 0.263 0.000 1.111 285 I CA 0.968 62.390 61.300 0.204 0.000 1.382 285 I CB -0.413 37.718 38.000 0.219 0.000 1.060 285 I HN 0.028 nan 8.210 nan 0.000 0.418 286 V N 0.951 121.003 119.914 0.230 0.000 2.244 286 V HA -0.257 3.914 4.120 0.084 0.000 0.244 286 V C 2.787 179.072 176.094 0.319 0.000 1.042 286 V CA 1.832 64.319 62.300 0.312 0.000 1.006 286 V CB -1.265 30.721 31.823 0.271 0.000 0.641 286 V HN 0.479 nan 8.190 nan 0.000 0.446 287 A N 0.421 123.329 122.820 0.147 0.000 1.940 287 A HA -0.301 4.070 4.320 0.084 0.000 0.221 287 A C 2.426 180.052 177.584 0.069 0.000 1.190 287 A CA 2.939 54.881 52.037 -0.159 0.000 0.647 287 A CB -1.028 17.543 19.000 -0.715 0.000 0.821 287 A HN 0.659 nan 8.150 nan 0.000 0.457 288 A N -1.302 121.553 122.820 0.059 0.000 1.858 288 A HA -0.125 4.246 4.320 0.084 0.000 0.216 288 A C 2.181 179.813 177.584 0.081 0.000 1.190 288 A CA 2.162 54.231 52.037 0.053 0.000 0.617 288 A CB -0.452 18.562 19.000 0.023 0.000 0.827 288 A HN 0.452 nan 8.150 nan 0.000 0.443 289 M N -1.982 117.689 119.600 0.118 0.000 2.254 289 M HA 0.054 4.584 4.480 0.084 0.000 0.265 289 M C 2.061 178.423 176.300 0.104 0.000 1.066 289 M CA 0.851 56.155 55.300 0.006 0.000 1.123 289 M CB -1.429 31.066 32.600 -0.175 0.000 1.388 289 M HN 0.536 nan 8.290 nan 0.000 0.425 290 F N 1.456 121.468 119.950 0.103 0.000 2.075 290 F HA -0.128 4.451 4.527 0.086 0.000 0.297 290 F C 2.386 178.273 175.800 0.146 0.000 1.113 290 F CA 1.833 59.929 58.000 0.160 0.000 1.218 290 F CB -0.372 38.810 39.000 0.304 0.000 0.984 290 F HN 0.130 nan 8.300 nan 0.000 0.472 291 A N 0.094 123.085 122.820 0.286 0.000 1.892 291 A HA -0.127 4.243 4.320 0.084 0.000 0.218 291 A C 2.357 179.975 177.584 0.055 0.000 1.188 291 A CA 1.916 54.047 52.037 0.157 0.000 0.631 291 A CB -1.784 17.316 19.000 0.167 0.000 0.822 291 A HN 0.532 nan 8.150 nan 0.000 0.447 292 G N -1.889 106.947 108.800 0.060 0.000 2.777 292 G HA2 0.116 4.127 3.960 0.084 0.000 0.211 292 G HA3 0.116 4.127 3.960 0.084 0.000 0.211 292 G C 1.454 176.370 174.900 0.025 0.000 1.149 292 G CA 0.966 46.107 45.100 0.068 0.000 0.785 292 G HN 0.514 nan 8.290 nan 0.000 0.536 293 Q N 0.408 120.195 119.800 -0.021 0.000 1.969 293 Q HA -0.039 4.352 4.340 0.084 0.000 0.198 293 Q C 2.053 178.059 176.000 0.008 0.000 0.978 293 Q CA 1.657 57.439 55.803 -0.035 0.000 0.830 293 Q CB -0.785 27.910 28.738 -0.070 0.000 0.896 293 Q HN 0.635 nan 8.270 nan 0.000 0.431 294 H N -1.023 117.955 119.070 -0.152 0.000 2.326 294 H HA -0.088 4.518 4.556 0.084 0.000 0.301 294 H C 1.849 177.121 175.328 -0.093 0.000 1.081 294 H CA 1.711 57.675 56.048 -0.139 0.000 1.334 294 H CB 0.239 29.886 29.762 -0.191 0.000 1.385 294 H HN 0.590 nan 8.280 nan 0.000 0.504 295 T N -1.754 112.776 114.554 -0.040 0.000 2.720 295 T HA -0.137 4.264 4.350 0.084 0.000 0.268 295 T C 2.218 176.914 174.700 -0.006 0.000 1.037 295 T CA 1.636 63.705 62.100 -0.052 0.000 1.144 295 T CB -0.511 68.351 68.868 -0.011 0.000 0.864 295 T HN 0.158 nan 8.240 nan 0.000 0.444 296 S N 1.065 116.777 115.700 0.020 0.000 2.371 296 S HA -0.041 4.480 4.470 0.084 0.000 0.224 296 S C 2.366 176.957 174.600 -0.015 0.000 1.029 296 S CA 1.281 59.493 58.200 0.019 0.000 0.978 296 S CB -0.952 62.258 63.200 0.017 0.000 0.833 296 S HN 0.650 nan 8.310 nan 0.000 0.466 297 T N 2.991 117.529 114.554 -0.026 0.000 2.624 297 T HA -0.113 4.287 4.350 0.084 0.000 0.268 297 T C 1.691 176.352 174.700 -0.066 0.000 1.041 297 T CA 1.440 63.511 62.100 -0.048 0.000 1.159 297 T CB -0.499 68.360 68.868 -0.015 0.000 0.863 297 T HN 0.300 nan 8.240 nan 0.000 0.434 298 I N 0.741 121.273 120.570 -0.064 0.000 2.315 298 I HA -0.161 4.060 4.170 0.084 0.000 0.248 298 I C 2.649 178.765 176.117 -0.003 0.000 1.117 298 I CA 1.131 62.365 61.300 -0.109 0.000 1.404 298 I CB -0.502 37.413 38.000 -0.142 0.000 1.071 298 I HN 0.296 nan 8.210 nan 0.000 0.419 299 T N -0.063 114.524 114.554 0.056 0.000 2.777 299 T HA -0.148 4.252 4.350 0.084 0.000 0.266 299 T C 1.869 176.632 174.700 0.105 0.000 1.040 299 T CA 1.960 64.135 62.100 0.126 0.000 1.141 299 T CB -0.397 68.526 68.868 0.091 0.000 0.868 299 T HN 0.361 nan 8.240 nan 0.000 0.444 300 T N 2.080 116.651 114.554 0.028 0.000 2.708 300 T HA -0.093 4.307 4.350 0.084 0.000 0.266 300 T C 2.448 177.131 174.700 -0.028 0.000 1.037 300 T CA 1.457 63.556 62.100 -0.002 0.000 1.146 300 T CB -0.420 68.415 68.868 -0.056 0.000 0.865 300 T HN 0.331 nan 8.240 nan 0.000 0.435 301 S N 0.341 115.986 115.700 -0.091 0.000 2.345 301 S HA -0.092 4.429 4.470 0.084 0.000 0.220 301 S C 1.714 176.231 174.600 -0.138 0.000 1.031 301 S CA 1.034 59.126 58.200 -0.180 0.000 0.996 301 S CB -0.676 62.349 63.200 -0.292 0.000 0.882 301 S HN 0.618 nan 8.310 nan 0.000 0.445 302 W N 2.002 123.224 121.300 -0.130 0.000 2.318 302 W HA -0.184 4.526 4.660 0.083 0.000 0.313 302 W C 2.959 179.393 176.519 -0.142 0.000 1.221 302 W CA 0.946 58.182 57.345 -0.181 0.000 1.266 302 W CB -0.558 28.872 29.460 -0.049 0.000 1.150 302 W HN 0.211 nan 8.180 nan 0.000 0.496 303 S N 0.227 116.064 115.700 0.228 0.000 2.353 303 S HA -0.259 4.262 4.470 0.084 0.000 0.222 303 S C 1.719 176.379 174.600 0.101 0.000 1.035 303 S CA 1.782 60.095 58.200 0.189 0.000 1.025 303 S CB -0.614 62.693 63.200 0.179 0.000 0.902 303 S HN 0.228 nan 8.310 nan 0.000 0.440 304 M N 0.548 120.201 119.600 0.088 0.000 2.159 304 M HA -0.068 4.463 4.480 0.084 0.000 0.263 304 M C 1.957 178.261 176.300 0.007 0.000 1.063 304 M CA 1.252 56.617 55.300 0.108 0.000 1.110 304 M CB -0.586 31.934 32.600 -0.133 0.000 1.374 304 M HN 0.251 nan 8.290 nan 0.000 0.411 305 L N -1.156 119.998 121.223 -0.115 0.000 2.093 305 L HA -0.204 4.187 4.340 0.084 0.000 0.208 305 L C 2.639 179.399 176.870 -0.183 0.000 1.085 305 L CA 0.897 55.644 54.840 -0.155 0.000 0.755 305 L CB -0.908 41.019 42.059 -0.220 0.000 0.904 305 L HN 0.340 nan 8.230 nan 0.000 0.435 306 H N 0.022 118.934 119.070 -0.263 0.000 2.293 306 H HA -0.119 4.487 4.556 0.084 0.000 0.300 306 H C 2.417 177.529 175.328 -0.360 0.000 1.082 306 H CA 1.543 57.217 56.048 -0.623 0.000 1.308 306 H CB -0.356 28.279 29.762 -1.877 0.000 1.375 306 H HN 0.274 nan 8.280 nan 0.000 0.495 307 L N 0.834 121.981 121.223 -0.128 0.000 2.079 307 L HA -0.212 4.178 4.340 0.084 0.000 0.210 307 L C 2.808 179.793 176.870 0.191 0.000 1.081 307 L CA 1.522 56.403 54.840 0.068 0.000 0.752 307 L CB -0.389 41.646 42.059 -0.041 0.000 0.896 307 L HN 0.316 nan 8.230 nan 0.000 0.433 308 M N -2.175 117.575 119.600 0.250 0.000 2.506 308 M HA -0.018 4.513 4.480 0.084 0.000 0.260 308 M C 1.084 177.502 176.300 0.197 0.000 1.104 308 M CA 0.874 56.355 55.300 0.303 0.000 1.112 308 M CB -0.414 32.380 32.600 0.323 0.000 1.401 308 M HN 0.066 nan 8.290 nan 0.000 0.473 309 H N 3.092 122.225 119.070 0.105 0.000 2.886 309 H HA 0.106 4.713 4.556 0.084 0.000 0.329 309 H C -1.881 173.513 175.328 0.110 0.000 1.044 309 H CA -0.727 55.374 56.048 0.088 0.000 1.456 309 H CB 1.089 30.892 29.762 0.067 0.000 1.464 309 H HN 0.068 nan 8.280 nan 0.000 0.573 310 P HA -0.180 nan 4.420 nan 0.000 0.217 310 P C 0.945 178.327 177.300 0.137 0.000 1.148 310 P CA 2.016 65.100 63.100 -0.026 0.000 0.828 310 P CB 0.123 31.755 31.700 -0.114 0.000 0.783 311 K N -1.794 118.815 120.400 0.347 0.000 2.504 311 K HA 0.041 4.411 4.320 0.084 0.000 0.195 311 K C 0.762 177.519 176.600 0.262 0.000 1.036 311 K CA 0.877 57.341 56.287 0.295 0.000 0.984 311 K CB -0.474 32.216 32.500 0.316 0.000 0.788 311 K HN 0.024 nan 8.250 nan 0.000 0.488 312 N N 1.106 119.996 118.700 0.317 0.000 2.275 312 N HA 0.046 4.836 4.740 0.084 0.000 0.236 312 N C 0.480 176.132 175.510 0.236 0.000 1.154 312 N CA -0.036 53.239 53.050 0.374 0.000 0.866 312 N CB 0.661 39.491 38.487 0.572 0.000 1.093 312 N HN 0.143 nan 8.380 nan 0.000 0.515 313 K N 1.742 122.213 120.400 0.119 0.000 2.044 313 K HA -0.181 4.189 4.320 0.084 0.000 0.210 313 K C 1.710 178.303 176.600 -0.010 0.000 1.049 313 K CA 1.213 57.542 56.287 0.070 0.000 0.927 313 K CB 0.111 32.633 32.500 0.037 0.000 0.713 313 K HN 0.215 nan 8.250 nan 0.000 0.443 314 K N -0.224 120.068 120.400 -0.181 0.000 2.034 314 K HA -0.203 4.167 4.320 0.084 0.000 0.214 314 K C 2.074 178.511 176.600 -0.271 0.000 1.051 314 K CA 2.350 58.412 56.287 -0.375 0.000 0.931 314 K CB -0.396 31.678 32.500 -0.710 0.000 0.715 314 K HN 0.276 nan 8.250 nan 0.000 0.446 315 W N 0.719 122.136 121.300 0.195 0.000 2.381 315 W HA -0.134 4.578 4.660 0.085 0.000 0.301 315 W C 2.131 178.805 176.519 0.259 0.000 1.205 315 W CA -0.200 57.335 57.345 0.317 0.000 1.285 315 W CB -0.400 29.385 29.460 0.542 0.000 1.133 315 W HN 0.190 nan 8.180 nan 0.000 0.521 316 L N 1.026 122.471 121.223 0.371 0.000 2.046 316 L HA -0.198 4.193 4.340 0.084 0.000 0.208 316 L C 1.724 178.723 176.870 0.214 0.000 1.077 316 L CA 2.092 57.058 54.840 0.211 0.000 0.747 316 L CB -0.999 41.171 42.059 0.185 0.000 0.896 316 L HN -0.156 nan 8.230 nan 0.000 0.432 317 D N -0.298 120.199 120.400 0.163 0.000 2.117 317 D HA -0.207 4.483 4.640 0.084 0.000 0.197 317 D C 2.186 178.509 176.300 0.038 0.000 0.987 317 D CA 1.279 55.343 54.000 0.108 0.000 0.829 317 D CB -0.009 40.803 40.800 0.019 0.000 0.961 317 D HN 0.340 nan 8.370 nan 0.000 0.460 318 K N 0.028 120.397 120.400 -0.051 0.000 2.026 318 K HA -0.116 4.255 4.320 0.084 0.000 0.208 318 K C 2.069 178.517 176.600 -0.254 0.000 1.048 318 K CA 0.452 56.559 56.287 -0.300 0.000 0.929 318 K CB -0.295 31.810 32.500 -0.658 0.000 0.713 318 K HN -0.020 nan 8.250 nan 0.000 0.439 319 L N 0.939 122.180 121.223 0.031 0.000 2.043 319 L HA -0.271 4.120 4.340 0.084 0.000 0.212 319 L C 2.119 179.011 176.870 0.037 0.000 1.075 319 L CA 1.949 56.897 54.840 0.180 0.000 0.752 319 L CB -0.528 41.604 42.059 0.122 0.000 0.891 319 L HN 0.369 nan 8.230 nan 0.000 0.432 320 H N -0.446 118.672 119.070 0.080 0.000 2.389 320 H HA -0.160 4.446 4.556 0.084 0.000 0.299 320 H C 2.236 177.594 175.328 0.049 0.000 1.081 320 H CA 1.650 57.748 56.048 0.084 0.000 1.345 320 H CB 0.041 29.848 29.762 0.076 0.000 1.393 320 H HN 0.393 nan 8.280 nan 0.000 0.520 321 K N 1.005 121.469 120.400 0.105 0.000 2.113 321 K HA -0.198 4.173 4.320 0.084 0.000 0.208 321 K C 2.174 178.784 176.600 0.017 0.000 1.047 321 K CA 1.768 58.073 56.287 0.029 0.000 0.928 321 K CB 0.161 32.640 32.500 -0.034 0.000 0.716 321 K HN 0.331 nan 8.250 nan 0.000 0.446 322 E N 0.542 120.773 120.200 0.052 0.000 2.033 322 E HA -0.131 4.270 4.350 0.084 0.000 0.189 322 E C 1.952 178.648 176.600 0.160 0.000 0.979 322 E CA 1.264 57.724 56.400 0.100 0.000 0.802 322 E CB -0.107 29.704 29.700 0.185 0.000 0.763 322 E HN 0.545 nan 8.360 nan 0.000 0.449 323 I N -1.649 119.064 120.570 0.239 0.000 3.419 323 I HA 0.036 4.257 4.170 0.084 0.000 0.286 323 I C 0.667 176.969 176.117 0.308 0.000 1.268 323 I CA 0.574 62.116 61.300 0.404 0.000 1.414 323 I CB 0.084 38.258 38.000 0.289 0.000 1.074 323 I HN -0.135 nan 8.210 nan 0.000 0.457 324 D N 1.517 122.021 120.400 0.173 0.000 2.355 324 D HA -0.079 4.612 4.640 0.084 0.000 0.218 324 D C 1.739 178.050 176.300 0.020 0.000 1.004 324 D CA 0.647 54.731 54.000 0.139 0.000 0.880 324 D CB 0.161 41.041 40.800 0.134 0.000 0.911 324 D HN 0.354 nan 8.370 nan 0.000 0.528 325 E N -0.559 119.557 120.200 -0.140 0.000 2.371 325 E HA 0.058 4.459 4.350 0.084 0.000 0.194 325 E C -0.086 176.317 176.600 -0.327 0.000 1.012 325 E CA 0.030 56.243 56.400 -0.313 0.000 0.860 325 E CB 0.082 29.475 29.700 -0.511 0.000 0.811 325 E HN 0.128 nan 8.360 nan 0.000 0.502 326 F N 1.311 121.297 119.950 0.060 0.000 2.377 326 F HA 0.350 4.928 4.527 0.085 0.000 0.328 326 F C -1.320 174.515 175.800 0.058 0.000 1.094 326 F CA -2.419 55.615 58.000 0.056 0.000 1.093 326 F CB 0.109 39.143 39.000 0.057 0.000 1.214 326 F HN -0.119 nan 8.300 nan 0.000 0.518 327 P HA 0.187 nan 4.420 nan 0.000 0.275 327 P C 0.169 177.557 177.300 0.147 0.000 1.266 327 P CA -0.205 62.989 63.100 0.156 0.000 0.793 327 P CB 0.620 32.397 31.700 0.128 0.000 1.074 328 A N 0.349 123.234 122.820 0.109 0.000 1.884 328 A HA -0.184 4.186 4.320 0.084 0.000 0.219 328 A C 1.127 178.765 177.584 0.090 0.000 1.197 328 A CA 1.576 53.671 52.037 0.096 0.000 0.637 328 A CB -0.976 18.069 19.000 0.076 0.000 0.827 328 A HN 0.573 nan 8.150 nan 0.000 0.450 329 Q N 0.380 120.228 119.800 0.081 0.000 2.421 329 Q HA 0.530 4.921 4.340 0.084 0.000 0.242 329 Q C -0.673 175.365 176.000 0.063 0.000 1.024 329 Q CA 0.028 55.871 55.803 0.067 0.000 0.891 329 Q CB 0.739 29.510 28.738 0.056 0.000 1.222 329 Q HN 0.549 nan 8.270 nan 0.000 0.483 330 L N 2.536 123.782 121.223 0.038 0.000 2.452 330 L HA 0.251 4.642 4.340 0.084 0.000 0.267 330 L C 1.093 177.969 176.870 0.010 0.000 1.188 330 L CA -0.148 54.685 54.840 -0.012 0.000 0.821 330 L CB 0.280 42.292 42.059 -0.079 0.000 1.102 330 L HN 0.619 nan 8.230 nan 0.000 0.470 331 N N -0.153 118.548 118.700 0.001 0.000 2.531 331 N HA 0.106 4.896 4.740 0.084 0.000 0.290 331 N C 0.614 176.159 175.510 0.059 0.000 1.257 331 N CA -0.844 52.240 53.050 0.057 0.000 0.863 331 N CB 1.101 39.639 38.487 0.086 0.000 1.320 331 N HN 0.563 nan 8.380 nan 0.000 0.538 332 Y N 0.569 120.875 120.300 0.011 0.000 2.114 332 Y HA -0.291 4.309 4.550 0.084 0.000 0.282 332 Y C 1.511 177.409 175.900 -0.002 0.000 1.165 332 Y CA 2.203 60.315 58.100 0.020 0.000 1.148 332 Y CB -0.298 38.191 38.460 0.048 0.000 0.972 332 Y HN 0.556 nan 8.280 nan 0.000 0.504 333 D N -0.148 120.340 120.400 0.146 0.000 2.117 333 D HA -0.199 4.491 4.640 0.084 0.000 0.197 333 D C 1.761 178.013 176.300 -0.079 0.000 0.987 333 D CA 1.324 55.357 54.000 0.055 0.000 0.829 333 D CB -0.518 40.367 40.800 0.142 0.000 0.961 333 D HN 0.466 nan 8.370 nan 0.000 0.460 334 N N 0.637 119.276 118.700 -0.102 0.000 2.036 334 N HA -0.123 4.668 4.740 0.084 0.000 0.195 334 N C 2.067 177.352 175.510 -0.374 0.000 1.037 334 N CA 0.843 53.722 53.050 -0.285 0.000 0.855 334 N CB -0.455 37.763 38.487 -0.448 0.000 1.033 334 N HN 0.121 nan 8.380 nan 0.000 0.423 335 V N 1.110 120.826 119.914 -0.330 0.000 2.379 335 V HA -0.035 4.135 4.120 0.084 0.000 0.243 335 V C 2.326 178.250 176.094 -0.284 0.000 1.035 335 V CA 0.947 63.065 62.300 -0.305 0.000 1.035 335 V CB -0.248 31.426 31.823 -0.249 0.000 0.673 335 V HN 0.194 nan 8.190 nan 0.000 0.457 336 M N -0.352 119.001 119.600 -0.411 0.000 2.229 336 M HA -0.063 4.468 4.480 0.084 0.000 0.264 336 M C 1.307 177.468 176.300 -0.232 0.000 1.063 336 M CA 1.602 56.660 55.300 -0.403 0.000 1.114 336 M CB -0.782 31.359 32.600 -0.766 0.000 1.387 336 M HN 0.365 nan 8.290 nan 0.000 0.420 337 D N -1.323 118.968 120.400 -0.181 0.000 2.514 337 D HA 0.108 4.798 4.640 0.084 0.000 0.225 337 D C 0.391 176.689 176.300 -0.002 0.000 1.159 337 D CA 0.188 54.147 54.000 -0.068 0.000 0.823 337 D CB 0.718 41.501 40.800 -0.029 0.000 1.097 337 D HN 0.419 nan 8.370 nan 0.000 0.519 338 E N 0.211 120.416 120.200 0.009 0.000 2.758 338 E HA 0.266 4.666 4.350 0.084 0.000 0.215 338 E C 0.129 176.842 176.600 0.188 0.000 0.985 338 E CA 0.021 56.504 56.400 0.139 0.000 1.102 338 E CB 1.052 30.920 29.700 0.279 0.000 1.042 338 E HN 0.034 nan 8.360 nan 0.000 0.480 339 M N 1.846 121.478 119.600 0.054 0.000 2.746 339 M HA 0.222 4.752 4.480 0.084 0.000 0.209 339 M C -2.121 174.211 176.300 0.052 0.000 1.077 339 M CA -1.640 53.711 55.300 0.086 0.000 0.695 339 M CB 1.137 33.745 32.600 0.013 0.000 1.416 339 M HN -0.143 nan 8.290 nan 0.000 0.459 340 P HA -0.143 nan 4.420 nan 0.000 0.218 340 P C 1.223 178.544 177.300 0.035 0.000 1.149 340 P CA 1.300 64.421 63.100 0.035 0.000 0.817 340 P CB 0.117 31.850 31.700 0.055 0.000 0.785 341 F N 1.232 121.173 119.950 -0.015 0.000 2.234 341 F HA 0.131 4.709 4.527 0.085 0.000 0.296 341 F C 2.362 178.140 175.800 -0.036 0.000 1.089 341 F CA 1.068 59.050 58.000 -0.031 0.000 1.343 341 F CB -0.696 38.311 39.000 0.013 0.000 1.040 341 F HN -0.124 nan 8.300 nan 0.000 0.498 342 A N -0.034 122.793 122.820 0.012 0.000 1.933 342 A HA -0.253 4.118 4.320 0.084 0.000 0.218 342 A C 2.141 179.631 177.584 -0.156 0.000 1.175 342 A CA 1.941 53.946 52.037 -0.054 0.000 0.628 342 A CB -0.942 18.074 19.000 0.027 0.000 0.814 342 A HN 0.552 nan 8.150 nan 0.000 0.444 343 E N -0.323 119.790 120.200 -0.145 0.000 2.072 343 E HA -0.171 4.230 4.350 0.084 0.000 0.191 343 E C 2.210 178.669 176.600 -0.235 0.000 0.985 343 E CA 0.996 57.307 56.400 -0.148 0.000 0.801 343 E CB -0.134 29.495 29.700 -0.118 0.000 0.750 343 E HN 0.568 nan 8.360 nan 0.000 0.452 344 R N -0.190 120.104 120.500 -0.344 0.000 2.117 344 R HA -0.172 4.218 4.340 0.084 0.000 0.243 344 R C 2.535 178.497 176.300 -0.563 0.000 1.143 344 R CA 1.494 57.306 56.100 -0.480 0.000 0.968 344 R CB -0.614 29.344 30.300 -0.571 0.000 0.863 344 R HN 0.354 nan 8.270 nan 0.000 0.444 345 C N -0.264 118.692 119.300 -0.573 0.000 2.413 345 C HA -0.090 4.421 4.460 0.084 0.000 0.276 345 C C 2.715 177.697 174.990 -0.013 0.000 1.236 345 C CA 0.596 59.437 59.018 -0.295 0.000 1.735 345 C CB -0.648 26.988 27.740 -0.173 0.000 2.031 345 C HN 0.310 nan 8.230 nan 0.000 0.474 346 V N 0.513 120.400 119.914 -0.044 0.000 2.307 346 V HA -0.207 3.963 4.120 0.084 0.000 0.245 346 V C 2.574 178.679 176.094 0.018 0.000 1.045 346 V CA 2.166 64.489 62.300 0.038 0.000 1.024 346 V CB -0.741 31.103 31.823 0.034 0.000 0.651 346 V HN 0.466 nan 8.190 nan 0.000 0.449 347 R N 0.150 120.592 120.500 -0.095 0.000 2.091 347 R HA -0.243 4.148 4.340 0.084 0.000 0.238 347 R C 2.313 178.488 176.300 -0.207 0.000 1.136 347 R CA 2.062 58.052 56.100 -0.183 0.000 0.959 347 R CB -0.221 29.846 30.300 -0.387 0.000 0.856 347 R HN 0.567 nan 8.270 nan 0.000 0.437 348 E N -0.489 119.529 120.200 -0.304 0.000 2.285 348 E HA -0.034 4.366 4.350 0.084 0.000 0.194 348 E C 1.500 178.018 176.600 -0.137 0.000 0.997 348 E CA 1.251 57.410 56.400 -0.401 0.000 0.845 348 E CB 0.095 29.305 29.700 -0.818 0.000 0.782 348 E HN 0.190 nan 8.360 nan 0.000 0.491 349 S N -0.126 115.645 115.700 0.119 0.000 2.371 349 S HA -0.019 4.501 4.470 0.084 0.000 0.224 349 S C 1.817 176.431 174.600 0.023 0.000 1.029 349 S CA 1.080 59.405 58.200 0.208 0.000 0.978 349 S CB -0.203 63.198 63.200 0.335 0.000 0.833 349 S HN 0.332 nan 8.310 nan 0.000 0.466 350 I N 0.975 121.570 120.570 0.042 0.000 2.394 350 I HA -0.113 4.108 4.170 0.084 0.000 0.251 350 I C 2.769 178.897 176.117 0.019 0.000 1.136 350 I CA 0.751 62.061 61.300 0.016 0.000 1.425 350 I CB -0.277 37.731 38.000 0.013 0.000 1.079 350 I HN 0.165 nan 8.210 nan 0.000 0.425 351 R N 1.572 122.060 120.500 -0.020 0.000 2.075 351 R HA -0.162 4.228 4.340 0.084 0.000 0.230 351 R C 2.403 178.577 176.300 -0.210 0.000 1.140 351 R CA 1.741 57.663 56.100 -0.296 0.000 0.928 351 R CB -0.495 29.499 30.300 -0.510 0.000 0.834 351 R HN 0.255 nan 8.270 nan 0.000 0.429 352 R N 0.071 120.429 120.500 -0.236 0.000 2.073 352 R HA -0.088 4.302 4.340 0.084 0.000 0.234 352 R C -0.221 176.031 176.300 -0.079 0.000 1.134 352 R CA 1.766 57.748 56.100 -0.198 0.000 0.952 352 R CB 0.071 30.267 30.300 -0.173 0.000 0.850 352 R HN 0.194 nan 8.270 nan 0.000 0.433 353 D N 1.281 121.555 120.400 -0.209 0.000 2.513 353 D HA 0.229 4.920 4.640 0.084 0.000 0.295 353 D C -2.537 173.707 176.300 -0.093 0.000 1.202 353 D CA -1.322 52.535 54.000 -0.238 0.000 0.849 353 D CB 1.677 42.008 40.800 -0.782 0.000 1.116 353 D HN 0.251 nan 8.370 nan 0.000 0.502 354 P HA 0.159 nan 4.420 nan 0.000 0.276 354 P C -2.092 175.192 177.300 -0.027 0.000 1.230 354 P CA -1.070 62.005 63.100 -0.042 0.000 0.776 354 P CB 1.512 33.153 31.700 -0.099 0.000 0.888 355 P HA 0.031 nan 4.420 nan 0.000 0.218 355 P C 0.397 177.658 177.300 -0.065 0.000 1.152 355 P CA 1.176 64.246 63.100 -0.051 0.000 0.826 355 P CB 0.222 31.870 31.700 -0.086 0.000 0.790 356 L N 0.670 121.847 121.223 -0.076 0.000 2.268 356 L HA 0.217 4.608 4.340 0.084 0.000 0.289 356 L C 1.490 178.320 176.870 -0.066 0.000 1.064 356 L CA -0.421 54.388 54.840 -0.051 0.000 0.824 356 L CB 0.629 42.665 42.059 -0.037 0.000 1.202 356 L HN -0.104 nan 8.230 nan 0.000 0.433 357 L N 3.167 124.366 121.223 -0.040 0.000 2.395 357 L HA 0.111 4.501 4.340 0.084 0.000 0.218 357 L C 0.466 177.287 176.870 -0.082 0.000 1.130 357 L CA 0.931 55.739 54.840 -0.054 0.000 0.826 357 L CB -0.027 42.023 42.059 -0.015 0.000 0.941 357 L HN 0.648 nan 8.230 nan 0.000 0.451 358 M N -0.883 118.683 119.600 -0.057 0.000 2.426 358 M HA 0.472 5.002 4.480 0.084 0.000 0.289 358 M C -2.186 174.119 176.300 0.009 0.000 1.168 358 M CA -0.145 55.120 55.300 -0.059 0.000 0.933 358 M CB 2.351 34.914 32.600 -0.061 0.000 1.750 358 M HN -0.337 nan 8.290 nan 0.000 0.494 359 V N 5.102 125.025 119.914 0.016 0.000 2.638 359 V HA 0.768 4.938 4.120 0.084 0.000 0.306 359 V C -1.119 175.110 176.094 0.225 0.000 1.052 359 V CA -0.400 62.012 62.300 0.187 0.000 0.885 359 V CB 2.272 34.224 31.823 0.214 0.000 0.999 359 V HN 1.012 nan 8.190 nan 0.000 0.424 360 M N 5.615 125.397 119.600 0.303 0.000 2.690 360 M HA 0.772 5.302 4.480 0.084 0.000 0.302 360 M C -0.665 175.687 176.300 0.086 0.000 1.234 360 M CA -0.489 54.913 55.300 0.169 0.000 0.853 360 M CB 2.460 35.041 32.600 -0.032 0.000 1.748 360 M HN 0.364 nan 8.290 nan 0.000 0.469 361 R N 0.890 121.413 120.500 0.039 0.000 2.707 361 R HA 0.628 5.019 4.340 0.084 0.000 0.272 361 R C -1.616 174.646 176.300 -0.064 0.000 1.011 361 R CA -0.907 55.138 56.100 -0.091 0.000 0.893 361 R CB 1.830 31.991 30.300 -0.231 0.000 1.233 361 R HN 0.755 nan 8.270 nan 0.000 0.464 362 M N 1.703 121.254 119.600 -0.081 0.000 2.108 362 M HA 0.213 4.743 4.480 0.084 0.000 0.354 362 M C -0.837 175.428 176.300 -0.057 0.000 1.229 362 M CA -0.430 54.830 55.300 -0.066 0.000 1.081 362 M CB 1.096 33.653 32.600 -0.071 0.000 1.606 362 M HN 0.321 nan 8.290 nan 0.000 0.467 363 V N 7.632 127.520 119.914 -0.045 0.000 2.421 363 V HA 0.090 4.260 4.120 0.084 0.000 0.271 363 V C 1.137 177.210 176.094 -0.035 0.000 1.031 363 V CA 0.122 62.400 62.300 -0.038 0.000 1.032 363 V CB -0.121 31.688 31.823 -0.022 0.000 1.009 363 V HN 0.858 nan 8.190 nan 0.000 0.477 364 K N 3.187 123.567 120.400 -0.034 0.000 2.308 364 K HA 0.377 4.748 4.320 0.084 0.000 0.197 364 K C 0.543 177.127 176.600 -0.026 0.000 1.049 364 K CA 0.683 56.951 56.287 -0.031 0.000 0.991 364 K CB 1.040 33.521 32.500 -0.032 0.000 0.836 364 K HN 0.714 nan 8.250 nan 0.000 0.500 365 A N 2.235 125.041 122.820 -0.023 0.000 2.422 365 A HA 0.300 4.670 4.320 0.084 0.000 0.302 365 A C -0.701 176.878 177.584 -0.009 0.000 1.041 365 A CA -0.777 51.251 52.037 -0.016 0.000 0.708 365 A CB 0.966 19.957 19.000 -0.015 0.000 1.257 365 A HN 0.223 nan 8.150 nan 0.000 0.414 366 E N 0.901 121.099 120.200 -0.003 0.000 2.467 366 E HA 0.277 4.678 4.350 0.084 0.000 0.264 366 E C -0.726 175.880 176.600 0.011 0.000 1.020 366 E CA -0.149 56.254 56.400 0.005 0.000 0.945 366 E CB 0.826 30.532 29.700 0.010 0.000 0.942 366 E HN 0.518 nan 8.360 nan 0.000 0.449 367 V N 2.172 122.098 119.914 0.020 0.000 2.709 367 V HA 0.254 4.425 4.120 0.084 0.000 0.308 367 V C -1.023 175.099 176.094 0.046 0.000 1.062 367 V CA -1.041 61.275 62.300 0.026 0.000 0.901 367 V CB 2.107 33.940 31.823 0.018 0.000 1.003 367 V HN 0.692 nan 8.190 nan 0.000 0.425 368 K N 3.678 124.107 120.400 0.047 0.000 2.339 368 K HA 0.590 4.960 4.320 0.084 0.000 0.286 368 K C -1.049 175.596 176.600 0.074 0.000 1.050 368 K CA 0.204 56.525 56.287 0.057 0.000 0.956 368 K CB 1.070 33.595 32.500 0.041 0.000 0.990 368 K HN 0.492 nan 8.250 nan 0.000 0.475 369 V N 3.541 123.512 119.914 0.096 0.000 2.567 369 V HA 0.544 4.714 4.120 0.084 0.000 0.298 369 V C 0.610 176.769 176.094 0.108 0.000 1.047 369 V CA -0.323 62.046 62.300 0.115 0.000 0.880 369 V CB 0.961 32.866 31.823 0.137 0.000 1.009 369 V HN 1.004 nan 8.190 nan 0.000 0.429 370 G N 4.814 113.649 108.800 0.058 0.000 2.582 370 G HA2 -0.291 3.720 3.960 0.084 0.000 0.288 370 G HA3 -0.291 3.720 3.960 0.084 0.000 0.288 370 G C 0.989 175.819 174.900 -0.117 0.000 1.247 370 G CA 0.767 45.850 45.100 -0.028 0.000 0.972 370 G HN 1.754 nan 8.290 nan 0.000 0.557 371 S N -0.460 115.048 115.700 -0.321 0.000 2.650 371 S HA 0.416 4.937 4.470 0.084 0.000 0.219 371 S C 0.482 174.882 174.600 -0.333 0.000 0.960 371 S CA 0.784 58.777 58.200 -0.346 0.000 0.925 371 S CB -0.030 62.926 63.200 -0.406 0.000 0.775 371 S HN 0.633 nan 8.310 nan 0.000 0.525 372 Y N 0.360 120.675 120.300 0.025 0.000 2.534 372 Y HA 0.673 5.273 4.550 0.083 0.000 0.329 372 Y C 0.165 176.078 175.900 0.023 0.000 1.154 372 Y CA -1.780 56.335 58.100 0.025 0.000 1.192 372 Y CB 0.935 39.413 38.460 0.030 0.000 1.275 372 Y HN -0.117 nan 8.280 nan 0.000 0.491 373 V N 2.435 122.472 119.914 0.205 0.000 2.459 373 V HA 0.404 4.574 4.120 0.084 0.000 0.295 373 V C -0.721 175.429 176.094 0.092 0.000 1.029 373 V CA -0.993 61.376 62.300 0.114 0.000 0.874 373 V CB 1.669 33.536 31.823 0.074 0.000 0.985 373 V HN 0.502 nan 8.190 nan 0.000 0.438 374 V N 7.716 127.670 119.914 0.068 0.000 2.333 374 V HA 0.336 4.506 4.120 0.084 0.000 0.274 374 V C -2.075 174.032 176.094 0.021 0.000 1.028 374 V CA -1.763 60.560 62.300 0.038 0.000 0.851 374 V CB 1.400 33.245 31.823 0.036 0.000 1.000 374 V HN 0.736 nan 8.190 nan 0.000 0.456 375 P HA 0.107 nan 4.420 nan 0.000 0.271 375 P C -0.208 177.089 177.300 -0.005 0.000 1.218 375 P CA -0.537 62.566 63.100 0.004 0.000 0.780 375 P CB 0.741 32.442 31.700 0.001 0.000 0.901 376 K N 1.507 121.902 120.400 -0.008 0.000 2.548 376 K HA 0.006 4.376 4.320 0.084 0.000 0.277 376 K C 1.228 177.815 176.600 -0.022 0.000 1.001 376 K CA 1.596 57.874 56.287 -0.016 0.000 1.102 376 K CB -0.749 31.741 32.500 -0.016 0.000 0.848 376 K HN 0.842 nan 8.250 nan 0.000 0.487 377 G N 3.158 111.940 108.800 -0.030 0.000 2.232 377 G HA2 -0.217 3.793 3.960 0.084 0.000 0.226 377 G HA3 -0.217 3.793 3.960 0.084 0.000 0.226 377 G C -0.301 174.573 174.900 -0.043 0.000 0.996 377 G CA 0.104 45.180 45.100 -0.040 0.000 0.626 377 G HN 0.707 nan 8.290 nan 0.000 0.509 378 D N 0.764 121.146 120.400 -0.030 0.000 2.399 378 D HA 0.453 5.143 4.640 0.084 0.000 0.241 378 D C 1.109 177.392 176.300 -0.027 0.000 1.133 378 D CA 0.044 54.030 54.000 -0.024 0.000 0.890 378 D CB 0.639 41.432 40.800 -0.012 0.000 1.201 378 D HN 0.381 nan 8.370 nan 0.000 0.432 379 I N 2.623 123.179 120.570 -0.023 0.000 2.416 379 I HA 0.179 4.399 4.170 0.084 0.000 0.288 379 I C 0.419 176.559 176.117 0.037 0.000 1.051 379 I CA -0.259 61.044 61.300 0.004 0.000 1.375 379 I CB 0.618 38.634 38.000 0.028 0.000 1.407 379 I HN 0.181 nan 8.210 nan 0.000 0.516 380 I N 6.113 126.721 120.570 0.063 0.000 2.412 380 I HA 0.712 4.933 4.170 0.084 0.000 0.296 380 I C -0.362 175.880 176.117 0.210 0.000 0.987 380 I CA -0.242 61.125 61.300 0.111 0.000 1.180 380 I CB 1.329 39.407 38.000 0.130 0.000 1.340 380 I HN 0.707 nan 8.210 nan 0.000 0.455 381 A N 6.303 129.160 122.820 0.061 0.000 2.454 381 A HA 0.729 5.099 4.320 0.084 0.000 0.302 381 A C -1.651 175.612 177.584 -0.536 0.000 1.079 381 A CA -0.489 51.478 52.037 -0.116 0.000 0.731 381 A CB 1.639 20.592 19.000 -0.077 0.000 1.299 381 A HN 0.778 nan 8.150 nan 0.000 0.413 382 C N 0.987 119.747 119.300 -0.900 0.000 2.535 382 C HA 0.822 5.332 4.460 0.084 0.000 0.319 382 C C -0.086 174.640 174.990 -0.441 0.000 1.171 382 C CA -0.139 58.366 59.018 -0.856 0.000 1.394 382 C CB 0.864 27.620 27.740 -1.640 0.000 1.990 382 C HN 1.146 nan 8.230 nan 0.000 0.466 383 S N 6.180 121.728 115.700 -0.253 0.000 2.566 383 S HA 0.513 5.034 4.470 0.084 0.000 0.324 383 S C -1.785 172.687 174.600 -0.213 0.000 1.081 383 S CA -1.105 56.987 58.200 -0.180 0.000 1.105 383 S CB 1.427 64.556 63.200 -0.118 0.000 0.981 383 S HN 0.675 nan 8.310 nan 0.000 0.464 384 P HA -0.149 nan 4.420 nan 0.000 0.216 384 P C 1.621 178.533 177.300 -0.648 0.000 1.157 384 P CA 0.691 63.382 63.100 -0.682 0.000 0.880 384 P CB 0.069 31.408 31.700 -0.601 0.000 0.791 385 L N -1.050 120.004 121.223 -0.283 0.000 1.989 385 L HA -0.174 4.217 4.340 0.084 0.000 0.211 385 L C 2.239 179.140 176.870 0.051 0.000 1.071 385 L CA 1.846 56.641 54.840 -0.075 0.000 0.749 385 L CB -1.571 40.448 42.059 -0.066 0.000 0.890 385 L HN -0.128 nan 8.230 nan 0.000 0.431 386 L N -0.967 120.253 121.223 -0.005 0.000 2.017 386 L HA -0.179 4.211 4.340 0.084 0.000 0.208 386 L C 2.482 179.441 176.870 0.149 0.000 1.073 386 L CA 2.234 57.114 54.840 0.066 0.000 0.745 386 L CB -0.928 41.158 42.059 0.045 0.000 0.894 386 L HN 0.360 nan 8.230 nan 0.000 0.432 387 S N -1.755 114.020 115.700 0.124 0.000 2.428 387 S HA -0.119 4.402 4.470 0.084 0.000 0.230 387 S C 1.644 176.498 174.600 0.424 0.000 1.014 387 S CA 0.845 59.209 58.200 0.272 0.000 0.957 387 S CB -0.681 62.760 63.200 0.403 0.000 0.784 387 S HN 0.651 nan 8.310 nan 0.000 0.499 388 H N -0.497 118.652 119.070 0.130 0.000 2.555 388 H HA 0.080 4.687 4.556 0.084 0.000 0.269 388 H C 0.912 176.055 175.328 -0.307 0.000 0.988 388 H CA 0.615 56.543 56.048 -0.199 0.000 1.178 388 H CB 0.146 29.661 29.762 -0.411 0.000 1.373 388 H HN 0.455 nan 8.280 nan 0.000 0.588 389 H N -0.701 118.477 119.070 0.180 0.000 2.672 389 H HA 0.043 4.649 4.556 0.084 0.000 0.277 389 H C 0.183 175.600 175.328 0.149 0.000 1.074 389 H CA -0.347 55.780 56.048 0.132 0.000 1.173 389 H CB 0.419 30.217 29.762 0.059 0.000 1.558 389 H HN 0.251 nan 8.280 nan 0.000 0.539 390 D N 1.080 121.635 120.400 0.258 0.000 2.458 390 D HA -0.087 4.603 4.640 0.084 0.000 0.243 390 D C 0.860 177.240 176.300 0.133 0.000 1.146 390 D CA 0.322 54.425 54.000 0.172 0.000 0.877 390 D CB 1.196 42.079 40.800 0.138 0.000 1.176 390 D HN 0.351 nan 8.370 nan 0.000 0.461 391 E N 2.518 122.769 120.200 0.084 0.000 2.158 391 E HA -0.117 4.284 4.350 0.084 0.000 0.191 391 E C 1.607 178.217 176.600 0.017 0.000 0.982 391 E CA 0.660 57.096 56.400 0.059 0.000 0.823 391 E CB 0.173 29.902 29.700 0.049 0.000 0.766 391 E HN 0.653 nan 8.360 nan 0.000 0.468 392 E N -0.197 120.003 120.200 0.000 0.000 2.028 392 E HA -0.191 4.210 4.350 0.084 0.000 0.191 392 E C 1.951 178.469 176.600 -0.137 0.000 0.988 392 E CA 1.045 57.422 56.400 -0.038 0.000 0.799 392 E CB -0.156 29.545 29.700 0.002 0.000 0.755 392 E HN 0.262 nan 8.360 nan 0.000 0.447 393 A N 0.384 123.073 122.820 -0.219 0.000 1.877 393 A HA -0.093 4.277 4.320 0.084 0.000 0.216 393 A C 0.708 177.819 177.584 -0.788 0.000 1.186 393 A CA 1.115 52.824 52.037 -0.546 0.000 0.620 393 A CB -0.266 18.377 19.000 -0.595 0.000 0.822 393 A HN 0.299 nan 8.150 nan 0.000 0.443 394 F N 0.712 120.629 119.950 -0.056 0.000 2.550 394 F HA 0.331 4.908 4.527 0.083 0.000 0.348 394 F C -2.512 173.246 175.800 -0.071 0.000 1.219 394 F CA -3.082 54.866 58.000 -0.086 0.000 1.203 394 F CB 0.999 39.923 39.000 -0.126 0.000 1.436 394 F HN 0.006 nan 8.300 nan 0.000 0.541 395 P HA -0.077 nan 4.420 nan 0.000 0.266 395 P C 0.194 177.521 177.300 0.044 0.000 1.195 395 P CA 0.299 63.421 63.100 0.037 0.000 0.768 395 P CB 0.657 32.362 31.700 0.009 0.000 0.838 396 N N 2.063 120.790 118.700 0.044 0.000 2.671 396 N HA -0.136 4.654 4.740 0.084 0.000 0.261 396 N C -1.397 174.132 175.510 0.031 0.000 1.053 396 N CA 0.283 53.359 53.050 0.043 0.000 0.732 396 N CB -0.929 37.580 38.487 0.037 0.000 0.887 396 N HN 0.333 nan 8.380 nan 0.000 0.546 397 P HA -0.075 nan 4.420 nan 0.000 0.226 397 P C 1.084 178.340 177.300 -0.074 0.000 1.153 397 P CA 0.706 63.767 63.100 -0.065 0.000 0.777 397 P CB 0.324 31.964 31.700 -0.099 0.000 0.794 398 R N -0.608 119.923 120.500 0.053 0.000 2.240 398 R HA 0.116 4.507 4.340 0.084 0.000 0.203 398 R C 0.899 177.229 176.300 0.050 0.000 1.011 398 R CA -0.368 55.778 56.100 0.078 0.000 1.007 398 R CB -1.387 28.974 30.300 0.103 0.000 0.911 398 R HN 0.255 nan 8.270 nan 0.000 0.468 399 L N 1.208 122.454 121.223 0.037 0.000 2.433 399 L HA 0.102 4.493 4.340 0.084 0.000 0.275 399 L C -0.513 176.370 176.870 0.021 0.000 1.128 399 L CA -0.295 54.580 54.840 0.058 0.000 0.875 399 L CB 0.239 42.332 42.059 0.056 0.000 1.171 399 L HN 0.111 nan 8.230 nan 0.000 0.463 400 W N 7.029 128.227 121.300 -0.171 0.000 2.546 400 W HA 0.291 5.001 4.660 0.084 0.000 0.323 400 W C -0.523 175.832 176.519 -0.274 0.000 1.272 400 W CA -0.280 56.860 57.345 -0.341 0.000 1.404 400 W CB 0.329 29.426 29.460 -0.605 0.000 1.411 400 W HN 0.605 nan 8.180 nan 0.000 0.480 401 D N 8.359 128.355 120.400 -0.673 0.000 2.421 401 D HA 0.281 4.972 4.640 0.084 0.000 0.254 401 D C -1.884 173.746 176.300 -1.117 0.000 1.238 401 D CA -2.482 51.084 54.000 -0.723 0.000 0.919 401 D CB 2.131 42.759 40.800 -0.286 0.000 1.152 401 D HN 0.107 nan 8.370 nan 0.000 0.552 402 P HA -0.023 nan 4.420 nan 0.000 0.225 402 P C 0.608 177.373 177.300 -0.891 0.000 1.148 402 P CA 0.801 63.027 63.100 -1.457 0.000 0.779 402 P CB 0.430 31.090 31.700 -1.732 0.000 0.780 403 E N -0.963 118.789 120.200 -0.746 0.000 2.479 403 E HA 0.017 4.418 4.350 0.084 0.000 0.193 403 E C 0.948 177.412 176.600 -0.227 0.000 1.049 403 E CA -0.324 55.882 56.400 -0.323 0.000 0.870 403 E CB 0.049 29.699 29.700 -0.082 0.000 0.944 403 E HN 0.198 nan 8.360 nan 0.000 0.492 404 R N 1.781 122.106 120.500 -0.291 0.000 2.679 404 R HA -0.016 4.375 4.340 0.084 0.000 0.268 404 R C -0.719 175.488 176.300 -0.156 0.000 1.044 404 R CA 0.497 56.483 56.100 -0.189 0.000 1.105 404 R CB 0.485 30.658 30.300 -0.212 0.000 0.989 404 R HN -0.173 nan 8.270 nan 0.000 0.447 405 D N 2.310 122.651 120.400 -0.097 0.000 2.457 405 D HA 0.082 4.773 4.640 0.084 0.000 0.240 405 D C -0.638 175.616 176.300 -0.077 0.000 1.041 405 D CA -0.538 53.409 54.000 -0.088 0.000 0.861 405 D CB 1.668 42.415 40.800 -0.089 0.000 1.394 405 D HN 0.612 nan 8.370 nan 0.000 0.473 406 E N 0.828 120.988 120.200 -0.067 0.000 2.502 406 E HA -0.061 4.340 4.350 0.084 0.000 0.261 406 E C 0.051 176.462 176.600 -0.315 0.000 0.974 406 E CA 0.004 56.215 56.400 -0.314 0.000 0.936 406 E CB 0.810 30.390 29.700 -0.201 0.000 0.926 406 E HN 0.050 nan 8.360 nan 0.000 0.459 407 K N 2.188 122.328 120.400 -0.434 0.000 2.404 407 K HA 0.181 4.551 4.320 0.084 0.000 0.194 407 K C -0.440 176.005 176.600 -0.259 0.000 1.023 407 K CA -0.028 56.095 56.287 -0.273 0.000 1.094 407 K CB 0.593 32.958 32.500 -0.224 0.000 0.841 407 K HN 0.388 nan 8.250 nan 0.000 0.523 408 V N 2.020 121.731 119.914 -0.338 0.000 2.623 408 V HA 0.137 4.308 4.120 0.084 0.000 0.304 408 V C -0.754 175.203 176.094 -0.229 0.000 1.054 408 V CA -1.347 60.762 62.300 -0.318 0.000 0.882 408 V CB 2.358 33.858 31.823 -0.539 0.000 1.002 408 V HN 0.052 nan 8.190 nan 0.000 0.424 409 D N 3.612 123.934 120.400 -0.131 0.000 2.450 409 D HA 0.346 5.037 4.640 0.084 0.000 0.247 409 D C 1.233 177.524 176.300 -0.015 0.000 1.162 409 D CA 1.719 55.686 54.000 -0.055 0.000 0.879 409 D CB 1.298 42.087 40.800 -0.018 0.000 1.163 409 D HN 1.095 nan 8.370 nan 0.000 0.472 410 G N 1.941 110.772 108.800 0.052 0.000 2.143 410 G HA2 -0.317 3.694 3.960 0.084 0.000 0.248 410 G HA3 -0.317 3.694 3.960 0.084 0.000 0.248 410 G C 1.122 176.185 174.900 0.271 0.000 0.991 410 G CA 0.554 45.745 45.100 0.152 0.000 0.689 410 G HN 0.676 nan 8.290 nan 0.000 0.522 411 A N -0.574 122.348 122.820 0.170 0.000 1.969 411 A HA 0.438 4.809 4.320 0.084 0.000 0.218 411 A C 1.052 179.029 177.584 0.654 0.000 1.169 411 A CA 1.303 53.500 52.037 0.267 0.000 0.635 411 A CB -0.114 18.813 19.000 -0.121 0.000 0.810 411 A HN 1.422 nan 8.150 nan 0.000 0.445 412 F N 0.848 121.057 119.950 0.432 0.000 2.438 412 F HA 0.447 5.024 4.527 0.085 0.000 0.356 412 F C 0.495 176.441 175.800 0.243 0.000 1.099 412 F CA -0.347 57.825 58.000 0.287 0.000 1.185 412 F CB 0.698 39.743 39.000 0.076 0.000 1.115 412 F HN 0.209 nan 8.300 nan 0.000 0.526 413 I N 3.046 123.398 120.570 -0.363 0.000 3.820 413 I HA 0.374 4.595 4.170 0.084 0.000 0.323 413 I C 1.278 177.029 176.117 -0.610 0.000 1.482 413 I CA -0.107 60.903 61.300 -0.482 0.000 1.048 413 I CB 0.193 37.909 38.000 -0.473 0.000 1.436 413 I HN 0.656 nan 8.210 nan 0.000 0.575 414 G N 1.626 109.758 108.800 -1.114 0.000 2.475 414 G HA2 -0.187 3.823 3.960 0.084 0.000 0.220 414 G HA3 -0.187 3.823 3.960 0.084 0.000 0.220 414 G C 0.871 175.386 174.900 -0.641 0.000 1.125 414 G CA 1.123 45.752 45.100 -0.786 0.000 0.755 414 G HN 0.470 nan 8.290 nan 0.000 0.565 415 F N 0.845 120.696 119.950 -0.166 0.000 2.639 415 F HA 0.441 5.018 4.527 0.083 0.000 0.302 415 F C 1.613 177.385 175.800 -0.046 0.000 1.097 415 F CA -0.029 57.961 58.000 -0.016 0.000 1.294 415 F CB 0.429 39.480 39.000 0.084 0.000 1.027 415 F HN 0.390 nan 8.300 nan 0.000 0.550 416 G N 1.055 109.823 108.800 -0.052 0.000 2.593 416 G HA2 0.235 4.246 3.960 0.084 0.000 0.237 416 G HA3 0.235 4.246 3.960 0.084 0.000 0.237 416 G C -0.611 174.082 174.900 -0.344 0.000 1.312 416 G CA -0.393 44.599 45.100 -0.179 0.000 0.896 416 G HN 0.979 nan 8.290 nan 0.000 0.574 417 A N -2.319 120.281 122.820 -0.367 0.000 2.586 417 A HA 1.078 5.448 4.320 0.084 0.000 0.291 417 A C 1.287 178.928 177.584 0.096 0.000 1.062 417 A CA 1.306 53.197 52.037 -0.242 0.000 0.666 417 A CB 0.603 19.276 19.000 -0.544 0.000 1.281 417 A HN 3.183 nan 8.150 nan 0.000 0.421 418 G N -0.621 108.244 108.800 0.108 0.000 2.583 418 G HA2 -0.078 3.933 3.960 0.084 0.000 0.292 418 G HA3 -0.078 3.933 3.960 0.084 0.000 0.292 418 G C 1.197 176.149 174.900 0.088 0.000 1.203 418 G CA 1.362 46.548 45.100 0.143 0.000 0.987 418 G HN 1.821 nan 8.290 nan 0.000 0.554 419 V N 0.974 120.915 119.914 0.044 0.000 2.287 419 V HA -0.139 4.032 4.120 0.084 0.000 0.248 419 V C 1.933 177.841 176.094 -0.310 0.000 1.053 419 V CA 2.678 64.876 62.300 -0.169 0.000 1.027 419 V CB -0.569 31.093 31.823 -0.269 0.000 0.646 419 V HN 0.683 nan 8.190 nan 0.000 0.447 420 H N 0.520 119.693 119.070 0.171 0.000 2.524 420 H HA 0.198 4.802 4.556 0.079 0.000 0.299 420 H C 0.778 176.217 175.328 0.186 0.000 1.074 420 H CA -0.373 55.781 56.048 0.178 0.000 1.115 420 H CB -0.188 29.700 29.762 0.210 0.000 1.522 420 H HN 0.603 nan 8.280 nan 0.000 0.543 421 K N 0.380 120.895 120.400 0.192 0.000 2.469 421 K HA 0.029 4.400 4.320 0.084 0.000 0.274 421 K C 0.268 176.960 176.600 0.153 0.000 0.983 421 K CA -0.310 56.069 56.287 0.155 0.000 0.974 421 K CB 0.697 33.250 32.500 0.089 0.000 0.913 421 K HN 0.056 nan 8.250 nan 0.000 0.493 422 C N 4.598 124.006 119.300 0.181 0.000 2.634 422 C HA 0.131 4.641 4.460 0.084 0.000 0.418 422 C C 1.291 176.342 174.990 0.101 0.000 1.373 422 C CA -0.558 58.569 59.018 0.183 0.000 1.756 422 C CB -1.466 26.462 27.740 0.313 0.000 2.589 422 C HN 0.927 nan 8.230 nan 0.000 0.602 423 I N 3.448 124.076 120.570 0.096 0.000 3.976 423 I HA 0.400 4.621 4.170 0.084 0.000 0.337 423 I C 1.379 177.552 176.117 0.094 0.000 1.359 423 I CA 0.842 62.184 61.300 0.071 0.000 1.098 423 I CB -0.323 37.709 38.000 0.053 0.000 1.027 423 I HN 0.638 nan 8.210 nan 0.000 0.394 424 G N 0.433 109.302 108.800 0.114 0.000 3.192 424 G HA2 -0.007 4.004 3.960 0.084 0.000 0.239 424 G HA3 -0.007 4.004 3.960 0.084 0.000 0.239 424 G C 1.258 176.243 174.900 0.141 0.000 1.084 424 G CA 0.379 45.579 45.100 0.166 0.000 0.784 424 G HN 0.465 nan 8.290 nan 0.000 0.540 425 Q N 1.202 120.994 119.800 -0.014 0.000 2.133 425 Q HA -0.208 4.182 4.340 0.084 0.000 0.208 425 Q C 1.946 177.800 176.000 -0.245 0.000 0.991 425 Q CA 1.695 57.271 55.803 -0.378 0.000 0.867 425 Q CB -0.172 28.108 28.738 -0.764 0.000 0.911 425 Q HN 0.361 nan 8.270 nan 0.000 0.417 426 K N -0.379 120.010 120.400 -0.018 0.000 2.103 426 K HA -0.122 4.249 4.320 0.084 0.000 0.204 426 K C 1.991 178.683 176.600 0.153 0.000 1.052 426 K CA 1.147 57.506 56.287 0.120 0.000 0.945 426 K CB -0.315 32.359 32.500 0.289 0.000 0.722 426 K HN 0.260 nan 8.250 nan 0.000 0.443 427 F N 2.266 122.232 119.950 0.026 0.000 2.146 427 F HA -0.109 4.469 4.527 0.085 0.000 0.298 427 F C 2.281 177.992 175.800 -0.148 0.000 1.096 427 F CA 1.091 58.941 58.000 -0.250 0.000 1.275 427 F CB -0.279 38.617 39.000 -0.174 0.000 1.008 427 F HN -0.028 nan 8.300 nan 0.000 0.480 428 A N 0.794 123.598 122.820 -0.026 0.000 1.883 428 A HA -0.176 4.194 4.320 0.084 0.000 0.217 428 A C 2.295 179.795 177.584 -0.139 0.000 1.186 428 A CA 2.066 54.071 52.037 -0.054 0.000 0.624 428 A CB -1.230 17.870 19.000 0.166 0.000 0.822 428 A HN 0.503 nan 8.150 nan 0.000 0.444 429 L N -1.351 119.805 121.223 -0.111 0.000 2.109 429 L HA -0.092 4.299 4.340 0.084 0.000 0.207 429 L C 2.540 179.310 176.870 -0.167 0.000 1.086 429 L CA 0.933 55.718 54.840 -0.093 0.000 0.760 429 L CB -0.399 41.608 42.059 -0.087 0.000 0.910 429 L HN 0.476 nan 8.230 nan 0.000 0.437 430 L N -0.274 120.805 121.223 -0.241 0.000 2.017 430 L HA -0.266 4.124 4.340 0.084 0.000 0.208 430 L C 2.623 179.293 176.870 -0.333 0.000 1.073 430 L CA 1.737 56.408 54.840 -0.282 0.000 0.745 430 L CB -0.387 41.485 42.059 -0.313 0.000 0.894 430 L HN 0.266 nan 8.230 nan 0.000 0.432 431 Q N -1.022 118.476 119.800 -0.503 0.000 1.993 431 Q HA -0.196 4.194 4.340 0.084 0.000 0.202 431 Q C 2.133 177.983 176.000 -0.251 0.000 0.984 431 Q CA 2.635 58.159 55.803 -0.465 0.000 0.837 431 Q CB -0.147 28.192 28.738 -0.664 0.000 0.902 431 Q HN 0.461 nan 8.270 nan 0.000 0.423 432 V N 1.137 120.941 119.914 -0.183 0.000 2.343 432 V HA -0.272 3.898 4.120 0.084 0.000 0.247 432 V C 2.193 178.250 176.094 -0.062 0.000 1.051 432 V CA 2.101 64.345 62.300 -0.092 0.000 1.036 432 V CB -0.471 31.333 31.823 -0.032 0.000 0.654 432 V HN 0.326 nan 8.190 nan 0.000 0.451 433 K N -0.227 120.125 120.400 -0.079 0.000 2.057 433 K HA -0.120 4.251 4.320 0.084 0.000 0.206 433 K C 2.217 178.785 176.600 -0.053 0.000 1.050 433 K CA 1.786 58.040 56.287 -0.055 0.000 0.935 433 K CB -0.467 31.982 32.500 -0.085 0.000 0.715 433 K HN 0.459 nan 8.250 nan 0.000 0.439 434 T N 1.652 116.149 114.554 -0.096 0.000 2.803 434 T HA -0.120 4.281 4.350 0.084 0.000 0.269 434 T C 1.849 176.526 174.700 -0.038 0.000 1.052 434 T CA 1.091 63.144 62.100 -0.079 0.000 1.136 434 T CB -0.144 68.660 68.868 -0.106 0.000 0.864 434 T HN 0.137 nan 8.240 nan 0.000 0.467 435 I N 0.472 121.011 120.570 -0.051 0.000 2.233 435 I HA -0.072 4.148 4.170 0.084 0.000 0.243 435 I C 2.217 178.360 176.117 0.043 0.000 1.093 435 I CA 0.983 62.260 61.300 -0.038 0.000 1.380 435 I CB -0.302 37.645 38.000 -0.089 0.000 1.067 435 I HN 0.184 nan 8.210 nan 0.000 0.413 436 L N 0.549 121.824 121.223 0.088 0.000 2.081 436 L HA -0.248 4.143 4.340 0.084 0.000 0.212 436 L C 2.730 179.785 176.870 0.309 0.000 1.080 436 L CA 1.546 56.534 54.840 0.247 0.000 0.754 436 L CB -0.814 41.373 42.059 0.213 0.000 0.893 436 L HN 0.274 nan 8.230 nan 0.000 0.433 437 A N -0.824 122.096 122.820 0.168 0.000 1.970 437 A HA -0.095 4.276 4.320 0.084 0.000 0.216 437 A C 2.324 180.021 177.584 0.188 0.000 1.170 437 A CA 1.708 53.841 52.037 0.161 0.000 0.645 437 A CB -0.555 18.481 19.000 0.061 0.000 0.816 437 A HN 0.355 nan 8.150 nan 0.000 0.447 438 T N 0.030 114.670 114.554 0.144 0.000 2.896 438 T HA 0.129 4.530 4.350 0.084 0.000 0.263 438 T C 2.190 177.025 174.700 0.225 0.000 1.050 438 T CA 1.235 63.424 62.100 0.148 0.000 1.140 438 T CB -0.227 68.687 68.868 0.077 0.000 0.877 438 T HN 0.513 nan 8.240 nan 0.000 0.457 439 A N 0.697 123.657 122.820 0.234 0.000 1.898 439 A HA 0.162 4.532 4.320 0.084 0.000 0.214 439 A C 1.813 179.645 177.584 0.414 0.000 1.183 439 A CA 0.892 53.127 52.037 0.330 0.000 0.622 439 A CB -0.789 18.335 19.000 0.207 0.000 0.824 439 A HN 0.438 nan 8.150 nan 0.000 0.444 440 F N 0.037 120.237 119.950 0.416 0.000 2.456 440 F HA 0.036 4.613 4.527 0.084 0.000 0.298 440 F C 2.313 178.342 175.800 0.382 0.000 1.104 440 F CA 1.120 59.365 58.000 0.409 0.000 1.435 440 F CB -0.082 39.044 39.000 0.209 0.000 1.078 440 F HN 0.246 nan 8.300 nan 0.000 0.546 441 R N 0.960 121.734 120.500 0.456 0.000 2.148 441 R HA -0.107 4.284 4.340 0.084 0.000 0.227 441 R C 1.128 177.591 176.300 0.273 0.000 1.103 441 R CA 1.721 58.041 56.100 0.367 0.000 0.983 441 R CB -0.173 30.290 30.300 0.271 0.000 0.874 441 R HN 0.292 nan 8.270 nan 0.000 0.451 442 E N -1.288 119.075 120.200 0.272 0.000 2.490 442 E HA 0.081 4.481 4.350 0.084 0.000 0.209 442 E C -0.531 175.941 176.600 -0.213 0.000 0.971 442 E CA 0.093 56.526 56.400 0.055 0.000 0.988 442 E CB 0.641 30.391 29.700 0.083 0.000 1.029 442 E HN 0.217 nan 8.360 nan 0.000 0.496 443 Y N 0.369 120.702 120.300 0.055 0.000 2.553 443 Y HA 0.305 4.905 4.550 0.084 0.000 0.347 443 Y C -0.117 175.612 175.900 -0.284 0.000 1.019 443 Y CA -1.107 56.867 58.100 -0.209 0.000 1.032 443 Y CB 1.826 40.009 38.460 -0.462 0.000 1.284 443 Y HN -0.233 nan 8.280 nan 0.000 0.466 444 D N 1.161 121.428 120.400 -0.223 0.000 2.272 444 D HA 0.482 5.172 4.640 0.084 0.000 0.247 444 D C -1.426 174.600 176.300 -0.458 0.000 0.990 444 D CA -0.161 53.756 54.000 -0.139 0.000 0.931 444 D CB 1.892 42.709 40.800 0.028 0.000 1.195 444 D HN 0.250 nan 8.370 nan 0.000 0.477 445 F N 0.699 120.730 119.950 0.135 0.000 2.539 445 F HA 0.229 4.807 4.527 0.085 0.000 0.318 445 F C 0.303 176.126 175.800 0.037 0.000 1.135 445 F CA -0.789 57.234 58.000 0.038 0.000 0.915 445 F CB 1.968 40.956 39.000 -0.021 0.000 1.176 445 F HN -0.012 nan 8.300 nan 0.000 0.440 446 Q N 3.626 123.513 119.800 0.145 0.000 2.325 446 Q HA 0.475 4.865 4.340 0.084 0.000 0.262 446 Q C -1.322 174.706 176.000 0.047 0.000 0.968 446 Q CA -1.153 54.690 55.803 0.068 0.000 0.877 446 Q CB 1.824 30.566 28.738 0.006 0.000 1.253 446 Q HN 0.723 nan 8.270 nan 0.000 0.448 447 L N 5.106 126.345 121.223 0.026 0.000 2.367 447 L HA 0.167 4.557 4.340 0.084 0.000 0.275 447 L C -0.550 176.312 176.870 -0.014 0.000 1.129 447 L CA 0.606 55.449 54.840 0.005 0.000 0.839 447 L CB 0.616 42.688 42.059 0.021 0.000 1.133 447 L HN 0.788 nan 8.230 nan 0.000 0.453 448 L N 6.533 127.746 121.223 -0.017 0.000 3.001 448 L HA 0.331 4.721 4.340 0.084 0.000 0.234 448 L C 0.421 177.284 176.870 -0.012 0.000 1.321 448 L CA -0.222 54.606 54.840 -0.020 0.000 1.138 448 L CB -0.885 41.157 42.059 -0.028 0.000 1.503 448 L HN 0.736 nan 8.230 nan 0.000 0.487 449 R N -3.134 117.367 120.500 0.002 0.000 2.781 449 R HA 0.343 4.734 4.340 0.084 0.000 0.268 449 R C -0.732 175.594 176.300 0.042 0.000 1.047 449 R CA -0.871 55.240 56.100 0.018 0.000 0.925 449 R CB 0.912 31.223 30.300 0.018 0.000 1.246 449 R HN -0.210 nan 8.270 nan 0.000 0.456 450 D N 0.018 120.457 120.400 0.064 0.000 2.213 450 D HA 0.043 4.734 4.640 0.084 0.000 0.205 450 D C -0.283 176.164 176.300 0.245 0.000 0.961 450 D CA 1.252 55.314 54.000 0.104 0.000 0.853 450 D CB 0.398 41.248 40.800 0.084 0.000 0.967 450 D HN 0.320 nan 8.370 nan 0.000 0.496 451 E N 0.426 120.741 120.200 0.191 0.000 2.244 451 E HA 0.311 4.712 4.350 0.084 0.000 0.266 451 E C -0.159 176.521 176.600 0.134 0.000 0.914 451 E CA -0.961 55.543 56.400 0.174 0.000 0.794 451 E CB 2.654 32.404 29.700 0.083 0.000 1.210 451 E HN -0.242 nan 8.360 nan 0.000 0.414 452 V N 3.161 123.098 119.914 0.038 0.000 2.814 452 V HA -0.028 4.143 4.120 0.084 0.000 0.307 452 V C -1.934 174.220 176.094 0.099 0.000 1.089 452 V CA -0.530 61.797 62.300 0.045 0.000 1.212 452 V CB -0.246 31.547 31.823 -0.050 0.000 0.912 452 V HN 0.512 nan 8.190 nan 0.000 0.497 453 P HA 0.053 nan 4.420 nan 0.000 0.268 453 P C -0.597 176.829 177.300 0.209 0.000 1.208 453 P CA -0.110 63.020 63.100 0.050 0.000 0.777 453 P CB 0.301 31.899 31.700 -0.170 0.000 0.875 454 D N 3.265 123.734 120.400 0.115 0.000 2.390 454 D HA 0.112 4.802 4.640 0.084 0.000 0.249 454 D C -2.078 174.301 176.300 0.131 0.000 1.144 454 D CA -0.950 53.127 54.000 0.129 0.000 0.880 454 D CB -0.290 40.546 40.800 0.061 0.000 1.182 454 D HN 0.167 nan 8.370 nan 0.000 0.451 455 P HA 0.005 nan 4.420 nan 0.000 0.268 455 P C -0.334 176.768 177.300 -0.330 0.000 1.208 455 P CA -0.037 63.050 63.100 -0.022 0.000 0.777 455 P CB 0.546 32.063 31.700 -0.304 0.000 0.875 456 D N 1.200 121.404 120.400 -0.328 0.000 2.441 456 D HA 0.140 4.831 4.640 0.084 0.000 0.231 456 D C -0.443 175.702 176.300 -0.258 0.000 1.073 456 D CA -0.483 53.380 54.000 -0.227 0.000 0.850 456 D CB 0.174 40.924 40.800 -0.084 0.000 1.062 456 D HN 0.226 nan 8.370 nan 0.000 0.524 457 Y N 1.671 121.952 120.300 -0.030 0.000 2.477 457 Y HA 0.095 4.695 4.550 0.084 0.000 0.303 457 Y C 1.444 177.240 175.900 -0.174 0.000 1.202 457 Y CA 0.230 58.268 58.100 -0.105 0.000 1.282 457 Y CB -0.147 38.220 38.460 -0.154 0.000 1.071 457 Y HN 0.609 nan 8.280 nan 0.000 0.510 458 H N -1.176 117.940 119.070 0.077 0.000 2.551 458 H HA 0.042 4.648 4.556 0.084 0.000 0.266 458 H C 0.896 176.249 175.328 0.042 0.000 0.977 458 H CA 0.696 56.768 56.048 0.041 0.000 1.163 458 H CB 0.334 30.098 29.762 0.004 0.000 1.381 458 H HN 0.148 nan 8.280 nan 0.000 0.581 459 T N -3.395 111.239 114.554 0.133 0.000 2.945 459 T HA 0.191 4.592 4.350 0.084 0.000 0.286 459 T C 1.308 176.068 174.700 0.099 0.000 1.025 459 T CA -0.846 61.329 62.100 0.125 0.000 1.039 459 T CB 1.991 70.954 68.868 0.159 0.000 1.068 459 T HN 0.076 nan 8.240 nan 0.000 0.497 460 M N 1.865 121.531 119.600 0.110 0.000 2.059 460 M HA 0.086 4.617 4.480 0.084 0.000 0.259 460 M C 0.296 176.625 176.300 0.048 0.000 1.072 460 M CA 1.646 56.998 55.300 0.086 0.000 1.117 460 M CB -0.192 32.478 32.600 0.117 0.000 1.320 460 M HN 0.516 nan 8.290 nan 0.000 0.408 461 V N 2.164 122.094 119.914 0.028 0.000 2.432 461 V HA 0.217 4.387 4.120 0.084 0.000 0.271 461 V C -0.421 175.533 176.094 -0.233 0.000 1.046 461 V CA -0.776 61.450 62.300 -0.123 0.000 0.945 461 V CB 0.760 32.455 31.823 -0.213 0.000 0.992 461 V HN 0.111 nan 8.190 nan 0.000 0.471 462 V N 5.148 124.976 119.914 -0.144 0.000 2.432 462 V HA 0.816 4.987 4.120 0.084 0.000 0.275 462 V C 0.757 176.803 176.094 -0.080 0.000 1.043 462 V CA 0.190 62.437 62.300 -0.088 0.000 0.925 462 V CB 1.099 32.929 31.823 0.011 0.000 0.985 462 V HN 0.991 nan 8.190 nan 0.000 0.466 463 G N 4.996 113.730 108.800 -0.111 0.000 2.766 463 G HA2 0.727 4.737 3.960 0.084 0.000 0.288 463 G HA3 0.727 4.737 3.960 0.084 0.000 0.288 463 G C -3.205 171.519 174.900 -0.294 0.000 1.408 463 G CA -1.467 43.527 45.100 -0.177 0.000 0.852 463 G HN 0.496 nan 8.290 nan 0.000 0.487 464 P HA 0.169 nan 4.420 nan 0.000 0.271 464 P C 0.151 177.201 177.300 -0.418 0.000 1.218 464 P CA 0.133 62.708 63.100 -0.875 0.000 0.780 464 P CB 0.430 31.258 31.700 -1.453 0.000 0.901 465 T N 3.521 117.918 114.554 -0.261 0.000 2.822 465 T HA -0.053 4.347 4.350 0.084 0.000 0.288 465 T C 1.562 176.164 174.700 -0.164 0.000 0.991 465 T CA -0.037 61.969 62.100 -0.157 0.000 1.176 465 T CB -0.068 68.744 68.868 -0.094 0.000 0.951 465 T HN 0.328 nan 8.240 nan 0.000 0.526 466 L N 4.828 125.976 121.223 -0.125 0.000 1.963 466 L HA -0.207 4.183 4.340 0.084 0.000 0.220 466 L C 2.465 179.278 176.870 -0.096 0.000 1.076 466 L CA 2.077 56.850 54.840 -0.111 0.000 0.772 466 L CB -0.765 41.248 42.059 -0.077 0.000 0.892 466 L HN 0.865 nan 8.230 nan 0.000 0.435 467 N N -0.835 117.822 118.700 -0.072 0.000 2.443 467 N HA -0.255 4.536 4.740 0.084 0.000 0.184 467 N C 1.472 176.945 175.510 -0.063 0.000 1.037 467 N CA 1.369 54.385 53.050 -0.057 0.000 0.896 467 N CB -0.425 38.036 38.487 -0.043 0.000 0.959 467 N HN 0.676 nan 8.380 nan 0.000 0.442 468 Q N -0.423 119.329 119.800 -0.080 0.000 2.444 468 Q HA 0.133 4.524 4.340 0.084 0.000 0.206 468 Q C 0.555 176.492 176.000 -0.104 0.000 0.948 468 Q CA 0.206 55.961 55.803 -0.080 0.000 0.946 468 Q CB 0.193 28.885 28.738 -0.076 0.000 1.027 468 Q HN 0.464 nan 8.270 nan 0.000 0.513 469 C N 0.730 119.956 119.300 -0.123 0.000 2.589 469 C HA 0.269 4.779 4.460 0.084 0.000 0.307 469 C C 0.355 175.285 174.990 -0.100 0.000 1.328 469 C CA -0.883 58.049 59.018 -0.144 0.000 1.742 469 C CB -1.267 26.357 27.740 -0.193 0.000 2.037 469 C HN 0.357 nan 8.230 nan 0.000 0.592 470 L N 1.841 123.021 121.223 -0.071 0.000 2.455 470 L HA 0.348 4.739 4.340 0.084 0.000 0.272 470 L C -0.215 176.626 176.870 -0.049 0.000 1.174 470 L CA 1.136 55.945 54.840 -0.052 0.000 0.869 470 L CB 0.469 42.504 42.059 -0.040 0.000 1.130 470 L HN 0.079 nan 8.230 nan 0.000 0.474 471 V N 4.776 124.663 119.914 -0.044 0.000 2.888 471 V HA 0.368 4.538 4.120 0.084 0.000 0.309 471 V C -0.482 175.596 176.094 -0.026 0.000 1.114 471 V CA -1.129 61.156 62.300 -0.026 0.000 0.940 471 V CB 2.156 33.960 31.823 -0.031 0.000 1.021 471 V HN 0.675 nan 8.190 nan 0.000 0.426 472 K N 3.679 124.063 120.400 -0.028 0.000 2.248 472 K HA 0.467 4.838 4.320 0.084 0.000 0.281 472 K C -0.838 175.715 176.600 -0.078 0.000 1.054 472 K CA -0.483 55.745 56.287 -0.099 0.000 0.903 472 K CB 0.697 33.126 32.500 -0.119 0.000 1.077 472 K HN 0.682 nan 8.250 nan 0.000 0.474 473 Y N 0.650 120.835 120.300 -0.192 0.000 2.307 473 Y HA 0.483 5.083 4.550 0.084 0.000 0.324 473 Y C -0.629 175.155 175.900 -0.194 0.000 1.238 473 Y CA -0.700 57.197 58.100 -0.339 0.000 1.280 473 Y CB 1.343 39.454 38.460 -0.582 0.000 1.248 473 Y HN 0.307 nan 8.280 nan 0.000 0.508 474 T N 4.286 118.832 114.554 -0.014 0.000 2.965 474 T HA 0.293 4.694 4.350 0.084 0.000 0.306 474 T C -0.730 174.000 174.700 0.049 0.000 0.991 474 T CA -0.812 61.293 62.100 0.007 0.000 1.001 474 T CB 0.604 69.430 68.868 -0.071 0.000 0.984 474 T HN 0.704 nan 8.240 nan 0.000 0.446 475 R N 2.667 123.216 120.500 0.080 0.000 2.522 475 R HA 0.171 4.562 4.340 0.084 0.000 0.284 475 R C 0.026 176.222 176.300 -0.173 0.000 1.032 475 R CA 0.163 56.143 56.100 -0.201 0.000 1.049 475 R CB 0.148 30.398 30.300 -0.083 0.000 0.956 475 R HN 0.428 nan 8.270 nan 0.000 0.422 476 K N 3.215 123.474 120.400 -0.236 0.000 2.401 476 K HA 0.134 4.504 4.320 0.084 0.000 0.278 476 K C 0.475 177.022 176.600 -0.088 0.000 1.018 476 K CA 0.486 56.700 56.287 -0.121 0.000 0.981 476 K CB 0.582 33.031 32.500 -0.086 0.000 0.933 476 K HN 0.713 nan 8.250 nan 0.000 0.477 477 K N 0.000 120.365 120.400 -0.058 0.000 2.780 477 K HA 0.000 4.370 4.320 0.084 0.000 0.191 477 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 477 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543