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 2iby_1_D DATA FIRST_RESID 35 DATA SEQUENCE SKPTLKEVVI VSATRTPIGS FLGSLSLLPA TKLGSIAIQG AIEKAGIPKE DATA SEQUENCE EVKEAYMGNV LQGGEGQAPT RQAVLGAGLP ISTPCTTINK VXASGMKAIM DATA SEQUENCE MASQSLMCGH QDVMVAGGME SMSNVPYVMN RGSTPYGGVK LEDLIVKDGL DATA SEQUENCE TDVYNKIHMG SCAENTAKKL NIARNEQDAY AINSYTRSKA AWEAGKFGNE DATA SEQUENCE VIPVTVTVKG QPDVVVKEDE EYKRVDFSKV PKLKTVFQKE NGTVTAANAS DATA SEQUENCE TLNDGAAALV LMTADAAKRL NVTPLARIVA FADAAVEPID FPIAPVYAAS DATA SEQUENCE MVLKDVGLKK EDIAMWEVNE AFSLVVLANI KMLEIDPQKV NINGGAVSLG DATA SEQUENCE HPIGMSGARI VGHLTHALKQ GEYGLASICN GGGGASAMLI QKL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.595 174.600 -0.009 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 36 K N 2.325 122.718 120.400 -0.012 0.000 2.298 36 K HA 0.442 4.763 4.320 0.000 0.000 0.280 36 K C -2.032 174.559 176.600 -0.016 0.000 1.032 36 K CA -1.391 54.886 56.287 -0.017 0.000 0.958 36 K CB 0.136 32.623 32.500 -0.022 0.000 0.978 36 K HN 0.553 nan 8.250 nan 0.000 0.472 37 P HA 0.022 nan 4.420 nan 0.000 0.269 37 P C -0.779 176.509 177.300 -0.020 0.000 1.215 37 P CA -0.245 62.846 63.100 -0.016 0.000 0.780 37 P CB 0.513 32.203 31.700 -0.017 0.000 0.898 38 T N 2.547 117.090 114.554 -0.017 0.000 2.743 38 T HA 0.480 4.830 4.350 0.000 0.000 0.292 38 T C 0.253 174.939 174.700 -0.022 0.000 0.972 38 T CA -0.347 61.742 62.100 -0.018 0.000 0.967 38 T CB 0.093 68.953 68.868 -0.013 0.000 0.926 38 T HN 0.193 nan 8.240 nan 0.000 0.459 39 L N 2.489 123.697 121.223 -0.025 0.000 2.322 39 L HA 0.562 4.902 4.340 0.000 0.000 0.269 39 L C 0.547 177.403 176.870 -0.023 0.000 1.012 39 L CA -1.346 53.476 54.840 -0.029 0.000 0.815 39 L CB 1.466 43.506 42.059 -0.031 0.000 1.295 39 L HN 0.345 nan 8.230 nan 0.000 0.438 40 K N 1.141 121.527 120.400 -0.023 0.000 2.295 40 K HA 0.134 4.454 4.320 0.000 0.000 0.270 40 K C -0.291 176.305 176.600 -0.006 0.000 1.011 40 K CA -0.315 55.964 56.287 -0.014 0.000 0.953 40 K CB 0.987 33.477 32.500 -0.015 0.000 0.956 40 K HN 0.522 nan 8.250 nan 0.000 0.477 41 E N 1.837 122.035 120.200 -0.004 0.000 2.313 41 E HA 0.128 4.478 4.350 0.000 0.000 0.276 41 E C -1.168 175.437 176.600 0.008 0.000 1.031 41 E CA -0.541 55.859 56.400 0.001 0.000 0.857 41 E CB 0.957 30.655 29.700 -0.003 0.000 1.040 41 E HN 0.143 nan 8.360 nan 0.000 0.408 42 V N 5.608 125.535 119.914 0.022 0.000 2.417 42 V HA 0.322 4.442 4.120 0.000 0.000 0.291 42 V C -0.138 175.968 176.094 0.020 0.000 1.024 42 V CA -0.680 61.637 62.300 0.028 0.000 0.861 42 V CB 1.326 33.186 31.823 0.062 0.000 0.985 42 V HN 0.583 nan 8.190 nan 0.000 0.436 43 V N 3.177 123.094 119.914 0.005 0.000 2.769 43 V HA 0.682 4.802 4.120 0.000 0.000 0.312 43 V C -0.444 175.643 176.094 -0.013 0.000 1.061 43 V CA -0.919 61.377 62.300 -0.007 0.000 0.931 43 V CB 2.011 33.824 31.823 -0.017 0.000 1.010 43 V HN 0.646 nan 8.190 nan 0.000 0.433 44 I N 3.258 123.814 120.570 -0.024 0.000 2.325 44 I HA 0.291 4.461 4.170 0.000 0.000 0.291 44 I C 0.818 176.906 176.117 -0.047 0.000 1.019 44 I CA -0.198 61.081 61.300 -0.035 0.000 1.302 44 I CB 1.762 39.734 38.000 -0.047 0.000 1.401 44 I HN 0.509 nan 8.210 nan 0.000 0.485 45 V N 4.094 123.986 119.914 -0.036 0.000 3.125 45 V HA 0.066 4.186 4.120 0.000 0.000 0.249 45 V C 0.593 176.667 176.094 -0.032 0.000 1.113 45 V CA 0.768 63.048 62.300 -0.033 0.000 1.106 45 V CB 0.154 31.965 31.823 -0.020 0.000 0.768 45 V HN 0.882 nan 8.190 nan 0.000 0.468 46 S N -0.723 114.961 115.700 -0.027 0.000 2.552 46 S HA 0.820 5.290 4.470 0.000 0.000 0.272 46 S C -1.004 173.605 174.600 0.015 0.000 1.150 46 S CA -0.074 58.125 58.200 -0.001 0.000 0.849 46 S CB 2.210 65.430 63.200 0.033 0.000 1.113 46 S HN 0.681 nan 8.310 nan 0.000 0.458 47 A N 1.582 124.454 122.820 0.086 0.000 2.414 47 A HA 0.810 5.130 4.320 0.000 0.000 0.286 47 A C -0.496 177.252 177.584 0.273 0.000 1.073 47 A CA -0.603 51.522 52.037 0.148 0.000 0.727 47 A CB 1.319 20.375 19.000 0.092 0.000 1.215 47 A HN 0.926 nan 8.150 nan 0.000 0.430 48 T N 1.911 116.557 114.554 0.153 0.000 2.900 48 T HA 0.818 5.168 4.350 0.000 0.000 0.295 48 T C -0.329 174.422 174.700 0.086 0.000 1.044 48 T CA -0.716 61.454 62.100 0.116 0.000 0.995 48 T CB 1.765 70.684 68.868 0.086 0.000 1.072 48 T HN 0.986 nan 8.240 nan 0.000 0.473 49 R N -0.622 119.920 120.500 0.071 0.000 2.739 49 R HA 0.740 5.080 4.340 0.000 0.000 0.271 49 R C -0.477 175.858 176.300 0.057 0.000 1.010 49 R CA -1.009 55.127 56.100 0.059 0.000 0.897 49 R CB 0.760 31.093 30.300 0.054 0.000 1.236 49 R HN 0.678 nan 8.270 nan 0.000 0.466 50 T N -0.642 113.942 114.554 0.050 0.000 2.813 50 T HA 0.355 4.705 4.350 0.000 0.000 0.297 50 T C -2.114 172.623 174.700 0.061 0.000 1.036 50 T CA -1.411 60.719 62.100 0.051 0.000 1.044 50 T CB 0.675 69.565 68.868 0.037 0.000 0.993 50 T HN 0.395 nan 8.240 nan 0.000 0.535 51 P HA 0.242 nan 4.420 nan 0.000 0.269 51 P C -0.454 176.869 177.300 0.038 0.000 1.217 51 P CA -0.284 62.856 63.100 0.067 0.000 0.783 51 P CB 0.222 31.933 31.700 0.018 0.000 0.898 52 I N 0.945 121.537 120.570 0.036 0.000 2.325 52 I HA 0.350 4.520 4.170 0.000 0.000 0.291 52 I C 1.162 177.289 176.117 0.017 0.000 1.019 52 I CA -0.063 61.255 61.300 0.030 0.000 1.302 52 I CB 0.876 38.900 38.000 0.039 0.000 1.401 52 I HN 0.301 nan 8.210 nan 0.000 0.485 53 G N 3.985 112.797 108.800 0.019 0.000 2.400 53 G HA2 0.435 4.395 3.960 0.000 0.000 0.301 53 G HA3 0.435 4.395 3.960 0.000 0.000 0.301 53 G C -0.323 174.602 174.900 0.041 0.000 1.154 53 G CA -0.338 44.769 45.100 0.012 0.000 0.852 53 G HN 0.571 nan 8.290 nan 0.000 0.511 54 S N -0.044 115.678 115.700 0.037 0.000 2.600 54 S HA 0.229 4.699 4.470 0.000 0.000 0.265 54 S C -0.104 174.575 174.600 0.131 0.000 1.325 54 S CA -0.374 57.876 58.200 0.083 0.000 1.002 54 S CB 0.727 63.961 63.200 0.057 0.000 0.921 54 S HN 0.443 nan 8.310 nan 0.000 0.554 55 F N 2.543 122.493 119.950 0.001 0.000 2.571 55 F HA 0.146 4.673 4.527 -0.000 0.000 0.384 55 F C 0.970 176.769 175.800 -0.001 0.000 1.058 55 F CA -0.438 57.562 58.000 0.001 0.000 1.200 55 F CB -0.929 38.077 39.000 0.010 0.000 1.077 55 F HN 0.512 nan 8.300 nan 0.000 0.558 56 L N 4.403 125.378 121.223 -0.413 0.000 4.232 56 L HA -0.296 4.044 4.340 0.000 0.000 0.415 56 L C 0.997 177.771 176.870 -0.158 0.000 1.168 56 L CA 0.488 55.110 54.840 -0.364 0.000 0.966 56 L CB -2.302 39.465 42.059 -0.486 0.000 2.052 56 L HN 0.810 nan 8.230 nan 0.000 0.887 57 G N -0.206 108.543 108.800 -0.084 0.000 2.882 57 G HA2 0.362 4.322 3.960 0.000 0.000 0.164 57 G HA3 0.362 4.322 3.960 0.000 0.000 0.164 57 G C 1.036 175.908 174.900 -0.047 0.000 1.429 57 G CA 0.431 45.502 45.100 -0.048 0.000 1.059 57 G HN 0.310 nan 8.290 nan 0.000 0.581 58 S N -0.860 114.816 115.700 -0.040 0.000 2.419 58 S HA 0.024 4.494 4.470 0.000 0.000 0.233 58 S C 1.784 176.365 174.600 -0.032 0.000 1.016 58 S CA 0.983 59.158 58.200 -0.041 0.000 0.974 58 S CB -0.217 62.953 63.200 -0.049 0.000 0.786 58 S HN 0.266 nan 8.310 nan 0.000 0.492 59 L N 1.892 123.101 121.223 -0.024 0.000 2.857 59 L HA 0.276 4.616 4.340 0.000 0.000 0.249 59 L C 2.115 178.974 176.870 -0.018 0.000 1.172 59 L CA 0.382 55.213 54.840 -0.015 0.000 0.980 59 L CB 0.043 42.099 42.059 -0.004 0.000 1.299 59 L HN 0.415 nan 8.230 nan 0.000 0.535 60 S N -0.102 115.578 115.700 -0.033 0.000 2.442 60 S HA -0.111 4.359 4.470 0.000 0.000 0.236 60 S C 1.672 176.247 174.600 -0.042 0.000 1.007 60 S CA 0.814 58.984 58.200 -0.050 0.000 0.965 60 S CB -0.330 62.812 63.200 -0.096 0.000 0.773 60 S HN 0.474 nan 8.310 nan 0.000 0.504 61 L N 0.340 121.543 121.223 -0.034 0.000 2.478 61 L HA 0.289 4.629 4.340 0.000 0.000 0.223 61 L C 0.438 177.299 176.870 -0.016 0.000 1.140 61 L CA 0.275 55.099 54.840 -0.026 0.000 0.842 61 L CB -0.311 41.733 42.059 -0.024 0.000 0.953 61 L HN 0.277 nan 8.230 nan 0.000 0.452 62 L N 1.739 122.955 121.223 -0.012 0.000 2.275 62 L HA 0.358 4.698 4.340 0.000 0.000 0.288 62 L C -2.029 174.840 176.870 -0.002 0.000 1.046 62 L CA -2.024 52.813 54.840 -0.005 0.000 0.805 62 L CB 1.048 43.106 42.059 -0.002 0.000 1.193 62 L HN -0.198 nan 8.230 nan 0.000 0.426 63 P HA 0.041 nan 4.420 nan 0.000 0.272 63 P C 0.347 177.649 177.300 0.005 0.000 1.230 63 P CA -0.266 62.835 63.100 0.002 0.000 0.788 63 P CB 1.027 32.728 31.700 0.002 0.000 0.949 64 A N 2.365 125.188 122.820 0.005 0.000 1.903 64 A HA -0.235 4.085 4.320 0.000 0.000 0.219 64 A C 2.097 179.686 177.584 0.009 0.000 1.191 64 A CA 3.018 55.059 52.037 0.007 0.000 0.638 64 A CB -2.221 16.781 19.000 0.003 0.000 0.823 64 A HN 0.697 nan 8.150 nan 0.000 0.451 65 T N -2.103 112.456 114.554 0.008 0.000 2.788 65 T HA -0.171 4.179 4.350 0.000 0.000 0.268 65 T C 1.815 176.522 174.700 0.011 0.000 1.044 65 T CA 1.774 63.880 62.100 0.010 0.000 1.139 65 T CB -0.202 68.671 68.868 0.009 0.000 0.867 65 T HN 0.403 nan 8.240 nan 0.000 0.454 66 K N 1.411 121.816 120.400 0.009 0.000 2.057 66 K HA 0.178 4.498 4.320 0.000 0.000 0.206 66 K C 2.209 178.816 176.600 0.012 0.000 1.050 66 K CA 1.028 57.321 56.287 0.010 0.000 0.935 66 K CB -0.861 31.643 32.500 0.007 0.000 0.715 66 K HN 0.453 nan 8.250 nan 0.000 0.439 67 L N -0.244 120.987 121.223 0.013 0.000 2.042 67 L HA -0.111 4.229 4.340 0.000 0.000 0.210 67 L C 2.440 179.322 176.870 0.020 0.000 1.076 67 L CA 1.504 56.354 54.840 0.017 0.000 0.749 67 L CB -1.077 40.992 42.059 0.017 0.000 0.893 67 L HN 0.450 nan 8.230 nan 0.000 0.432 68 G N -0.564 108.247 108.800 0.019 0.000 2.476 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 68 G C 1.728 176.640 174.900 0.021 0.000 1.164 68 G CA 1.120 46.233 45.100 0.021 0.000 0.768 68 G HN 0.378 nan 8.290 nan 0.000 0.560 69 S N 0.523 116.234 115.700 0.018 0.000 2.368 69 S HA -0.064 4.406 4.470 0.000 0.000 0.225 69 S C 2.288 176.900 174.600 0.019 0.000 1.030 69 S CA 1.063 59.274 58.200 0.017 0.000 0.999 69 S CB -0.234 62.975 63.200 0.014 0.000 0.844 69 S HN 0.404 nan 8.310 nan 0.000 0.459 70 I N 1.681 122.263 120.570 0.020 0.000 2.179 70 I HA -0.236 3.934 4.170 0.000 0.000 0.242 70 I C 2.728 178.862 176.117 0.028 0.000 1.088 70 I CA 1.256 62.569 61.300 0.023 0.000 1.357 70 I CB -0.523 37.491 38.000 0.023 0.000 1.051 70 I HN 0.276 nan 8.210 nan 0.000 0.409 71 A N 0.865 123.703 122.820 0.030 0.000 1.898 71 A HA -0.144 4.176 4.320 0.000 0.000 0.216 71 A C 2.308 179.912 177.584 0.034 0.000 1.181 71 A CA 1.412 53.471 52.037 0.036 0.000 0.620 71 A CB -0.791 18.233 19.000 0.038 0.000 0.819 71 A HN 0.373 nan 8.150 nan 0.000 0.442 72 I N -0.705 119.881 120.570 0.028 0.000 2.179 72 I HA -0.303 3.867 4.170 0.000 0.000 0.242 72 I C 2.826 178.956 176.117 0.022 0.000 1.088 72 I CA 1.831 63.145 61.300 0.023 0.000 1.357 72 I CB -0.322 37.689 38.000 0.019 0.000 1.051 72 I HN 0.531 nan 8.210 nan 0.000 0.409 73 Q N 0.915 120.728 119.800 0.021 0.000 2.084 73 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 73 Q C 2.246 178.261 176.000 0.025 0.000 0.978 73 Q CA 1.932 57.747 55.803 0.020 0.000 0.844 73 Q CB -0.323 28.426 28.738 0.019 0.000 0.898 73 Q HN 0.549 nan 8.270 nan 0.000 0.426 74 G N 0.465 109.283 108.800 0.030 0.000 2.476 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 74 G C 1.470 176.395 174.900 0.041 0.000 1.164 74 G CA 1.115 46.237 45.100 0.037 0.000 0.768 74 G HN 0.522 nan 8.290 nan 0.000 0.560 75 A N 0.564 123.409 122.820 0.042 0.000 1.902 75 A HA 0.029 4.349 4.320 0.000 0.000 0.217 75 A C 2.435 180.038 177.584 0.031 0.000 1.181 75 A CA 1.450 53.513 52.037 0.044 0.000 0.623 75 A CB -0.353 18.670 19.000 0.039 0.000 0.818 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 I N -0.535 120.049 120.570 0.023 0.000 2.202 76 I HA -0.238 3.932 4.170 0.000 0.000 0.242 76 I C 2.499 178.627 176.117 0.017 0.000 1.091 76 I CA 1.533 62.843 61.300 0.015 0.000 1.368 76 I CB -0.412 37.594 38.000 0.011 0.000 1.058 76 I HN 0.408 nan 8.210 nan 0.000 0.410 77 E N 0.678 120.890 120.200 0.021 0.000 2.077 77 E HA -0.274 4.076 4.350 0.000 0.000 0.193 77 E C 2.092 178.707 176.600 0.025 0.000 0.989 77 E CA 1.176 57.589 56.400 0.021 0.000 0.800 77 E CB -0.051 29.663 29.700 0.022 0.000 0.746 77 E HN 0.207 nan 8.360 nan 0.000 0.452 78 K N 0.671 121.091 120.400 0.033 0.000 2.097 78 K HA -0.086 4.234 4.320 0.000 0.000 0.206 78 K C 1.803 178.424 176.600 0.034 0.000 1.049 78 K CA 1.141 57.453 56.287 0.042 0.000 0.933 78 K CB -0.184 32.354 32.500 0.064 0.000 0.717 78 K HN 0.122 nan 8.250 nan 0.000 0.442 79 A N -0.401 122.434 122.820 0.025 0.000 2.066 79 A HA 0.130 4.450 4.320 0.000 0.000 0.218 79 A C 1.373 178.963 177.584 0.010 0.000 1.157 79 A CA 1.079 53.124 52.037 0.014 0.000 0.670 79 A CB -0.691 18.314 19.000 0.008 0.000 0.804 79 A HN 0.411 nan 8.150 nan 0.000 0.453 80 G N -0.358 108.449 108.800 0.012 0.000 2.246 80 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 80 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 80 G C 0.056 174.959 174.900 0.005 0.000 1.055 80 G CA 0.536 45.642 45.100 0.009 0.000 0.851 80 G HN 1.463 nan 8.290 nan 0.000 0.500 81 I N -3.179 117.394 120.570 0.004 0.000 2.846 81 I HA 0.843 5.013 4.170 0.000 0.000 0.307 81 I C -2.306 173.813 176.117 0.002 0.000 1.053 81 I CA -3.401 57.900 61.300 0.002 0.000 1.050 81 I CB 1.780 39.779 38.000 -0.001 0.000 1.239 81 I HN -0.116 nan 8.210 nan 0.000 0.439 82 P HA 0.224 nan 4.420 nan 0.000 0.271 82 P C -0.169 177.131 177.300 0.000 0.000 1.218 82 P CA -0.377 62.724 63.100 0.001 0.000 0.780 82 P CB 0.727 32.427 31.700 0.001 0.000 0.901 83 K N 1.600 122.001 120.400 0.001 0.000 2.152 83 K HA -0.165 4.155 4.320 0.000 0.000 0.206 83 K C 1.600 178.199 176.600 -0.002 0.000 1.048 83 K CA 1.243 57.530 56.287 0.000 0.000 0.933 83 K CB -0.005 32.496 32.500 0.002 0.000 0.721 83 K HN 0.570 nan 8.250 nan 0.000 0.447 84 E N 0.917 121.116 120.200 -0.002 0.000 2.338 84 E HA -0.188 4.162 4.350 0.000 0.000 0.197 84 E C 1.270 177.867 176.600 -0.005 0.000 1.007 84 E CA 0.873 57.271 56.400 -0.003 0.000 0.849 84 E CB -0.083 29.616 29.700 -0.001 0.000 0.774 84 E HN 0.299 nan 8.360 nan 0.000 0.506 85 E N 1.012 121.209 120.200 -0.005 0.000 2.208 85 E HA 0.011 4.361 4.350 0.000 0.000 0.193 85 E C 0.442 177.035 176.600 -0.013 0.000 0.988 85 E CA 0.155 56.550 56.400 -0.008 0.000 0.828 85 E CB 0.179 29.875 29.700 -0.007 0.000 0.763 85 E HN 0.075 nan 8.360 nan 0.000 0.478 86 V N 3.353 123.258 119.914 -0.015 0.000 2.450 86 V HA -0.049 4.071 4.120 0.000 0.000 0.281 86 V C 1.378 177.455 176.094 -0.027 0.000 1.019 86 V CA 0.376 62.661 62.300 -0.024 0.000 1.062 86 V CB 0.800 32.610 31.823 -0.023 0.000 0.979 86 V HN 0.014 nan 8.190 nan 0.000 0.477 87 K N 3.225 123.602 120.400 -0.037 0.000 2.242 87 K HA 0.235 4.555 4.320 0.000 0.000 0.200 87 K C 0.611 177.183 176.600 -0.046 0.000 1.050 87 K CA 0.501 56.768 56.287 -0.034 0.000 0.981 87 K CB 0.594 33.077 32.500 -0.029 0.000 0.795 87 K HN 0.822 nan 8.250 nan 0.000 0.477 88 E N -1.250 118.901 120.200 -0.081 0.000 2.388 88 E HA 0.535 4.885 4.350 0.000 0.000 0.280 88 E C -2.012 174.485 176.600 -0.172 0.000 1.019 88 E CA -0.569 55.763 56.400 -0.114 0.000 0.806 88 E CB 1.956 31.564 29.700 -0.153 0.000 1.246 88 E HN 0.014 nan 8.360 nan 0.000 0.443 89 A N 2.253 124.990 122.820 -0.138 0.000 2.422 89 A HA 0.706 5.026 4.320 0.000 0.000 0.302 89 A C -2.032 175.582 177.584 0.049 0.000 1.041 89 A CA -0.508 51.470 52.037 -0.097 0.000 0.708 89 A CB 0.937 19.928 19.000 -0.014 0.000 1.257 89 A HN 0.421 nan 8.150 nan 0.000 0.414 90 Y N 1.746 122.044 120.300 -0.003 0.000 2.361 90 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 90 Y C -0.106 175.789 175.900 -0.009 0.000 0.965 90 Y CA -1.811 56.285 58.100 -0.008 0.000 1.091 90 Y CB 1.899 40.350 38.460 -0.015 0.000 1.182 90 Y HN 0.519 nan 8.280 nan 0.000 0.450 91 M N 2.392 122.080 119.600 0.147 0.000 2.321 91 M HA 0.454 4.934 4.480 0.000 0.000 0.315 91 M C 0.455 176.779 176.300 0.041 0.000 1.052 91 M CA -0.789 54.557 55.300 0.076 0.000 0.936 91 M CB 1.890 34.521 32.600 0.053 0.000 1.639 91 M HN 0.795 nan 8.290 nan 0.000 0.433 92 G N 2.167 110.984 108.800 0.028 0.000 2.442 92 G HA2 0.340 4.300 3.960 0.000 0.000 0.249 92 G HA3 0.340 4.300 3.960 0.000 0.000 0.249 92 G C -0.368 174.532 174.900 -0.001 0.000 1.263 92 G CA -0.287 44.816 45.100 0.004 0.000 0.846 92 G HN 0.877 nan 8.290 nan 0.000 0.555 93 N N 1.558 120.249 118.700 -0.015 0.000 2.839 93 N HA 0.074 4.814 4.740 0.000 0.000 0.258 93 N C 0.265 175.755 175.510 -0.033 0.000 1.150 93 N CA -0.699 52.339 53.050 -0.020 0.000 0.957 93 N CB 1.510 39.991 38.487 -0.011 0.000 1.560 93 N HN 0.139 nan 8.380 nan 0.000 0.588 94 V N 3.072 122.959 119.914 -0.046 0.000 2.599 94 V HA 0.130 4.250 4.120 0.000 0.000 0.245 94 V C 0.733 176.793 176.094 -0.057 0.000 1.046 94 V CA 0.870 63.135 62.300 -0.058 0.000 1.065 94 V CB -0.019 31.755 31.823 -0.081 0.000 0.703 94 V HN 0.590 nan 8.190 nan 0.000 0.464 95 L N 0.773 121.963 121.223 -0.055 0.000 2.426 95 L HA 0.361 4.701 4.340 0.000 0.000 0.255 95 L C 0.848 177.696 176.870 -0.037 0.000 1.080 95 L CA 0.097 54.906 54.840 -0.053 0.000 0.960 95 L CB 0.952 42.973 42.059 -0.063 0.000 1.326 95 L HN 0.189 nan 8.230 nan 0.000 0.441 96 Q N 1.285 121.066 119.800 -0.032 0.000 2.424 96 Q HA 0.109 4.449 4.340 0.000 0.000 0.204 96 Q C 1.300 177.290 176.000 -0.018 0.000 0.933 96 Q CA -0.035 55.755 55.803 -0.022 0.000 0.929 96 Q CB 0.551 29.277 28.738 -0.020 0.000 1.037 96 Q HN 0.740 nan 8.270 nan 0.000 0.511 97 G N 0.060 108.847 108.800 -0.021 0.000 2.254 97 G HA2 0.280 4.240 3.960 0.000 0.000 0.253 97 G HA3 0.280 4.240 3.960 0.000 0.000 0.253 97 G C 0.845 175.739 174.900 -0.010 0.000 1.246 97 G CA 0.320 45.410 45.100 -0.015 0.000 0.946 97 G HN 0.346 nan 8.290 nan 0.000 0.474 98 G N 1.945 110.743 108.800 -0.003 0.000 2.179 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 98 G C 0.856 175.756 174.900 0.001 0.000 0.977 98 G CA 0.594 45.695 45.100 0.001 0.000 0.641 98 G HN 0.687 nan 8.290 nan 0.000 0.533 99 E N 0.374 120.573 120.200 -0.002 0.000 2.481 99 E HA 0.386 4.736 4.350 0.000 0.000 0.195 99 E C 1.520 178.121 176.600 0.001 0.000 1.047 99 E CA 0.418 56.817 56.400 -0.001 0.000 0.867 99 E CB 0.130 29.828 29.700 -0.003 0.000 0.858 99 E HN 1.585 nan 8.360 nan 0.000 0.513 100 G N 1.778 110.579 108.800 0.001 0.000 2.712 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.683 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.683 100 G C -0.656 174.245 174.900 0.002 0.000 1.320 100 G CA -0.641 44.460 45.100 0.003 0.000 0.847 100 G HN 0.194 nan 8.290 nan 0.000 0.553 101 Q N 0.148 119.949 119.800 0.003 0.000 2.330 101 Q HA 0.467 4.807 4.340 0.000 0.000 0.279 101 Q C 1.052 177.055 176.000 0.005 0.000 1.024 101 Q CA 0.844 56.649 55.803 0.003 0.000 0.900 101 Q CB 0.294 29.035 28.738 0.004 0.000 1.221 101 Q HN 2.493 nan 8.270 nan 0.000 0.396 102 A N 4.643 127.466 122.820 0.005 0.000 2.136 102 A HA -0.132 4.188 4.320 0.000 0.000 0.274 102 A C -1.970 175.620 177.584 0.010 0.000 1.388 102 A CA 0.144 52.186 52.037 0.008 0.000 0.741 102 A CB -1.232 17.775 19.000 0.012 0.000 1.173 102 A HN 0.814 nan 8.150 nan 0.000 0.329 103 P HA -0.179 nan 4.420 nan 0.000 0.216 103 P C 1.785 179.095 177.300 0.016 0.000 1.154 103 P CA 2.138 65.244 63.100 0.009 0.000 0.865 103 P CB -0.029 31.674 31.700 0.004 0.000 0.789 104 T N -0.902 113.665 114.554 0.023 0.000 2.821 104 T HA -0.154 4.196 4.350 0.000 0.000 0.267 104 T C 1.899 176.617 174.700 0.031 0.000 1.046 104 T CA 1.382 63.503 62.100 0.034 0.000 1.139 104 T CB -0.469 68.433 68.868 0.056 0.000 0.871 104 T HN 0.018 nan 8.240 nan 0.000 0.454 105 R N 1.456 121.972 120.500 0.028 0.000 2.081 105 R HA -0.053 4.287 4.340 0.000 0.000 0.235 105 R C 2.408 178.718 176.300 0.017 0.000 1.131 105 R CA 1.617 57.731 56.100 0.023 0.000 0.960 105 R CB -0.509 29.803 30.300 0.020 0.000 0.856 105 R HN 0.482 nan 8.270 nan 0.000 0.436 106 Q N -0.641 119.168 119.800 0.015 0.000 2.061 106 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 106 Q C 2.136 178.144 176.000 0.013 0.000 0.984 106 Q CA 1.857 57.668 55.803 0.012 0.000 0.846 106 Q CB -0.290 28.454 28.738 0.010 0.000 0.902 106 Q HN 0.483 nan 8.270 nan 0.000 0.421 107 A N 0.321 123.150 122.820 0.016 0.000 1.902 107 A HA -0.138 4.182 4.320 0.000 0.000 0.217 107 A C 2.341 179.935 177.584 0.016 0.000 1.181 107 A CA 1.405 53.452 52.037 0.017 0.000 0.623 107 A CB -0.661 18.351 19.000 0.020 0.000 0.818 107 A HN 0.211 nan 8.150 nan 0.000 0.443 108 V N 0.041 119.966 119.914 0.017 0.000 2.283 108 V HA -0.209 3.911 4.120 0.000 0.000 0.243 108 V C 2.550 178.651 176.094 0.011 0.000 1.039 108 V CA 1.865 64.173 62.300 0.014 0.000 1.016 108 V CB -0.700 31.133 31.823 0.016 0.000 0.650 108 V HN 0.564 nan 8.190 nan 0.000 0.449 109 L N 0.427 121.657 121.223 0.011 0.000 2.141 109 L HA -0.060 4.280 4.340 0.000 0.000 0.209 109 L C 2.559 179.434 176.870 0.009 0.000 1.094 109 L CA 1.545 56.391 54.840 0.009 0.000 0.763 109 L CB -1.057 41.008 42.059 0.009 0.000 0.908 109 L HN 0.487 nan 8.230 nan 0.000 0.437 110 G N -0.432 108.373 108.800 0.010 0.000 2.471 110 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 110 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 110 G C 1.524 176.430 174.900 0.010 0.000 1.125 110 G CA 0.663 45.769 45.100 0.010 0.000 0.775 110 G HN 0.457 nan 8.290 nan 0.000 0.548 111 A N -0.334 122.492 122.820 0.011 0.000 2.251 111 A HA 0.488 4.808 4.320 0.000 0.000 0.209 111 A C 1.920 179.509 177.584 0.009 0.000 1.187 111 A CA 1.147 53.190 52.037 0.011 0.000 0.823 111 A CB -0.375 18.632 19.000 0.012 0.000 0.846 111 A HN 1.494 nan 8.150 nan 0.000 0.486 112 G N -1.226 107.578 108.800 0.008 0.000 2.147 112 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 112 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 112 G C -0.102 174.801 174.900 0.006 0.000 1.005 112 G CA 0.287 45.392 45.100 0.007 0.000 0.713 112 G HN 0.338 nan 8.290 nan 0.000 0.515 113 L N 0.765 121.991 121.223 0.006 0.000 2.453 113 L HA 0.524 4.864 4.340 0.000 0.000 0.261 113 L C -1.372 175.500 176.870 0.003 0.000 1.179 113 L CA -1.698 53.144 54.840 0.004 0.000 0.813 113 L CB 0.145 42.205 42.059 0.002 0.000 1.110 113 L HN -0.074 nan 8.230 nan 0.000 0.466 114 P HA 0.049 nan 4.420 nan 0.000 0.267 114 P C 0.943 178.245 177.300 0.003 0.000 1.200 114 P CA -0.036 63.066 63.100 0.002 0.000 0.772 114 P CB 0.302 32.003 31.700 0.001 0.000 0.855 115 I N -0.153 120.419 120.570 0.004 0.000 2.700 115 I HA -0.189 3.981 4.170 0.000 0.000 0.261 115 I C 1.410 177.530 176.117 0.005 0.000 1.219 115 I CA 1.540 62.843 61.300 0.005 0.000 1.463 115 I CB -0.975 37.028 38.000 0.005 0.000 1.092 115 I HN 0.178 nan 8.210 nan 0.000 0.452 116 S N -0.339 115.363 115.700 0.004 0.000 2.607 116 S HA 0.038 4.508 4.470 0.000 0.000 0.224 116 S C 0.893 175.494 174.600 0.003 0.000 0.969 116 S CA 0.065 58.267 58.200 0.003 0.000 0.927 116 S CB -1.091 62.110 63.200 0.001 0.000 0.772 116 S HN 0.474 nan 8.310 nan 0.000 0.533 117 T N 5.113 119.669 114.554 0.003 0.000 2.739 117 T HA 0.402 4.752 4.350 0.000 0.000 0.298 117 T C -2.640 172.065 174.700 0.009 0.000 0.929 117 T CA -1.185 60.915 62.100 0.001 0.000 1.014 117 T CB 0.825 69.692 68.868 -0.002 0.000 0.914 117 T HN 0.207 nan 8.240 nan 0.000 0.509 118 P HA 0.396 nan 4.420 nan 0.000 0.271 118 P C -0.805 176.524 177.300 0.050 0.000 1.218 118 P CA -0.520 62.600 63.100 0.032 0.000 0.780 118 P CB 0.473 32.195 31.700 0.038 0.000 0.901 119 C N 1.360 120.705 119.300 0.075 0.000 2.698 119 C HA 0.711 5.171 4.460 0.000 0.000 0.309 119 C C -0.399 174.668 174.990 0.128 0.000 1.186 119 C CA -0.164 58.916 59.018 0.104 0.000 1.474 119 C CB 1.813 29.592 27.740 0.064 0.000 2.020 119 C HN 0.501 nan 8.230 nan 0.000 0.474 120 T N 1.699 116.365 114.554 0.186 0.000 2.952 120 T HA 0.515 4.865 4.350 0.000 0.000 0.305 120 T C -0.586 174.140 174.700 0.044 0.000 1.064 120 T CA -0.286 61.864 62.100 0.083 0.000 1.008 120 T CB 1.796 70.661 68.868 -0.006 0.000 1.078 120 T HN 0.650 nan 8.240 nan 0.000 0.459 121 T N 3.897 118.447 114.554 -0.006 0.000 2.795 121 T HA 0.564 4.914 4.350 0.000 0.000 0.282 121 T C -0.213 174.454 174.700 -0.055 0.000 0.980 121 T CA -0.675 61.417 62.100 -0.014 0.000 1.012 121 T CB 0.396 69.261 68.868 -0.005 0.000 0.936 121 T HN 0.305 nan 8.240 nan 0.000 0.457 122 I N 3.718 124.255 120.570 -0.055 0.000 2.404 122 I HA 0.429 4.599 4.170 0.000 0.000 0.293 122 I C 0.040 176.126 176.117 -0.052 0.000 0.992 122 I CA -0.990 60.263 61.300 -0.079 0.000 1.149 122 I CB 1.594 39.538 38.000 -0.094 0.000 1.315 122 I HN 0.547 nan 8.210 nan 0.000 0.446 123 N N 5.427 124.096 118.700 -0.053 0.000 2.623 123 N HA 0.206 4.946 4.740 0.000 0.000 0.256 123 N C -0.522 174.965 175.510 -0.038 0.000 1.045 123 N CA -0.237 52.788 53.050 -0.043 0.000 0.863 123 N CB 1.004 39.467 38.487 -0.041 0.000 1.182 123 N HN 0.576 nan 8.380 nan 0.000 0.523 124 K N 3.863 124.243 120.400 -0.033 0.000 3.010 124 K HA 0.246 4.566 4.320 0.000 0.000 0.211 124 K C -0.414 176.169 176.600 -0.027 0.000 1.146 124 K CA -0.427 55.846 56.287 -0.024 0.000 1.070 124 K CB -0.073 32.417 32.500 -0.017 0.000 0.908 124 K HN 0.333 nan 8.250 nan 0.000 0.463 128 S N 0.424 116.126 115.700 0.004 0.000 2.370 128 S HA -0.099 4.371 4.470 0.000 0.000 0.226 128 S C 2.025 176.625 174.600 -0.000 0.000 1.033 128 S CA 1.994 60.189 58.200 -0.008 0.000 1.011 128 S CB -0.411 62.778 63.200 -0.017 0.000 0.852 128 S HN 1.021 nan 8.310 nan 0.000 0.457 129 G N 0.889 109.698 108.800 0.015 0.000 2.422 129 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 129 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 129 G C 1.362 176.270 174.900 0.014 0.000 1.140 129 G CA 0.785 45.898 45.100 0.022 0.000 0.775 129 G HN 0.449 nan 8.290 nan 0.000 0.545 130 M N -0.317 119.289 119.600 0.010 0.000 2.193 130 M HA 0.159 4.639 4.480 0.000 0.000 0.265 130 M C 2.468 178.736 176.300 -0.055 0.000 1.071 130 M CA 1.482 56.776 55.300 -0.010 0.000 1.140 130 M CB 0.060 32.666 32.600 0.010 0.000 1.369 130 M HN 0.143 nan 8.290 nan 0.000 0.423 131 K N 0.910 121.283 120.400 -0.044 0.000 2.103 131 K HA -0.053 4.267 4.320 0.000 0.000 0.207 131 K C 1.671 178.225 176.600 -0.076 0.000 1.048 131 K CA 1.768 58.011 56.287 -0.073 0.000 0.930 131 K CB -0.555 31.917 32.500 -0.047 0.000 0.716 131 K HN 0.427 nan 8.250 nan 0.000 0.444 132 A N 0.625 123.428 122.820 -0.029 0.000 1.883 132 A HA -0.139 4.181 4.320 0.000 0.000 0.217 132 A C 2.233 179.856 177.584 0.065 0.000 1.186 132 A CA 1.846 53.908 52.037 0.043 0.000 0.624 132 A CB -0.682 18.359 19.000 0.068 0.000 0.822 132 A HN 0.346 nan 8.150 nan 0.000 0.444 133 I N -0.851 119.707 120.570 -0.020 0.000 2.226 133 I HA -0.312 3.858 4.170 0.000 0.000 0.245 133 I C 2.725 178.723 176.117 -0.197 0.000 1.100 133 I CA 1.587 62.847 61.300 -0.067 0.000 1.374 133 I CB -0.333 37.628 38.000 -0.065 0.000 1.057 133 I HN 0.348 nan 8.210 nan 0.000 0.413 134 M N -0.347 119.034 119.600 -0.366 0.000 2.086 134 M HA -0.243 4.237 4.480 0.000 0.000 0.261 134 M C 2.424 178.452 176.300 -0.452 0.000 1.067 134 M CA 2.041 56.834 55.300 -0.845 0.000 1.116 134 M CB -0.383 31.723 32.600 -0.824 0.000 1.348 134 M HN 0.183 nan 8.290 nan 0.000 0.407 135 M N -0.320 119.197 119.600 -0.140 0.000 2.175 135 M HA -0.102 4.378 4.480 0.000 0.000 0.264 135 M C 2.477 178.938 176.300 0.269 0.000 1.063 135 M CA 1.542 56.881 55.300 0.065 0.000 1.119 135 M CB -0.612 31.987 32.600 -0.002 0.000 1.377 135 M HN 0.368 nan 8.290 nan 0.000 0.415 136 A N -0.036 122.946 122.820 0.270 0.000 1.902 136 A HA -0.149 4.171 4.320 0.000 0.000 0.217 136 A C 2.310 179.907 177.584 0.022 0.000 1.181 136 A CA 2.166 54.235 52.037 0.053 0.000 0.623 136 A CB -0.840 18.113 19.000 -0.077 0.000 0.818 136 A HN 0.440 nan 8.150 nan 0.000 0.443 137 S N -0.294 115.412 115.700 0.010 0.000 2.383 137 S HA -0.224 4.246 4.470 0.000 0.000 0.229 137 S C 2.078 176.770 174.600 0.153 0.000 1.030 137 S CA 1.658 59.906 58.200 0.081 0.000 1.002 137 S CB -0.336 62.944 63.200 0.133 0.000 0.829 137 S HN 0.718 nan 8.310 nan 0.000 0.467 138 Q N 0.481 120.388 119.800 0.178 0.000 2.119 138 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 138 Q C 2.446 178.498 176.000 0.087 0.000 0.972 138 Q CA 1.349 57.259 55.803 0.178 0.000 0.847 138 Q CB -0.263 28.594 28.738 0.198 0.000 0.903 138 Q HN 0.492 nan 8.270 nan 0.000 0.433 139 S N 0.525 116.286 115.700 0.103 0.000 2.356 139 S HA -0.106 4.364 4.470 0.000 0.000 0.223 139 S C 1.894 176.495 174.600 0.003 0.000 1.032 139 S CA 0.838 59.088 58.200 0.083 0.000 1.005 139 S CB -0.162 63.106 63.200 0.113 0.000 0.867 139 S HN 0.300 nan 8.310 nan 0.000 0.449 140 L N 0.609 121.837 121.223 0.008 0.000 2.046 140 L HA -0.111 4.229 4.340 0.000 0.000 0.208 140 L C 2.780 179.636 176.870 -0.023 0.000 1.077 140 L CA 1.516 56.352 54.840 -0.006 0.000 0.747 140 L CB -0.507 41.554 42.059 0.004 0.000 0.896 140 L HN 0.391 nan 8.230 nan 0.000 0.432 141 M N -1.290 118.305 119.600 -0.007 0.000 2.159 141 M HA -0.241 4.239 4.480 0.000 0.000 0.263 141 M C 2.299 178.549 176.300 -0.084 0.000 1.063 141 M CA 1.410 56.698 55.300 -0.020 0.000 1.110 141 M CB -0.536 32.076 32.600 0.020 0.000 1.374 141 M HN 0.366 nan 8.290 nan 0.000 0.411 142 C N 0.169 119.363 119.300 -0.176 0.000 2.472 142 C HA 0.116 4.576 4.460 0.000 0.000 0.278 142 C C 1.786 176.563 174.990 -0.355 0.000 1.447 142 C CA 0.745 59.535 59.018 -0.380 0.000 1.773 142 C CB -1.498 25.753 27.740 -0.815 0.000 1.793 142 C HN 0.869 nan 8.230 nan 0.000 0.544 143 G N -0.287 108.408 108.800 -0.176 0.000 2.153 143 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 143 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 143 G C 0.320 175.250 174.900 0.051 0.000 0.994 143 G CA 0.744 45.814 45.100 -0.050 0.000 0.698 143 G HN 0.742 nan 8.290 nan 0.000 0.521 144 H N -0.799 118.280 119.070 0.016 0.000 2.482 144 H HA 0.155 4.711 4.556 0.000 0.000 0.286 144 H C 1.202 176.531 175.328 0.002 0.000 1.017 144 H CA 1.038 57.094 56.048 0.014 0.000 1.322 144 H CB 0.295 30.073 29.762 0.027 0.000 1.426 144 H HN 0.382 nan 8.280 nan 0.000 0.546 145 Q N 0.325 120.186 119.800 0.102 0.000 2.456 145 Q HA 0.060 4.400 4.340 0.000 0.000 0.283 145 Q C -0.304 175.703 176.000 0.012 0.000 1.084 145 Q CA -0.322 55.502 55.803 0.035 0.000 0.801 145 Q CB 2.136 30.870 28.738 -0.006 0.000 1.434 145 Q HN 0.357 nan 8.270 nan 0.000 0.419 146 D N -1.190 119.210 120.400 0.001 0.000 2.423 146 D HA 0.110 4.750 4.640 0.000 0.000 0.212 146 D C 0.237 176.528 176.300 -0.015 0.000 1.060 146 D CA 0.329 54.326 54.000 -0.005 0.000 0.872 146 D CB 0.814 41.614 40.800 -0.001 0.000 1.012 146 D HN 0.140 nan 8.370 nan 0.000 0.503 147 V N 0.774 120.674 119.914 -0.024 0.000 2.733 147 V HA 0.525 4.645 4.120 0.000 0.000 0.306 147 V C -0.545 175.516 176.094 -0.056 0.000 1.084 147 V CA -0.616 61.664 62.300 -0.033 0.000 0.905 147 V CB 2.032 33.840 31.823 -0.024 0.000 1.010 147 V HN 0.066 nan 8.190 nan 0.000 0.424 148 M N 3.200 122.758 119.600 -0.071 0.000 2.575 148 M HA 0.659 5.139 4.480 0.000 0.000 0.284 148 M C -1.477 174.771 176.300 -0.087 0.000 1.253 148 M CA -0.852 54.380 55.300 -0.113 0.000 0.861 148 M CB 2.805 35.291 32.600 -0.190 0.000 1.733 148 M HN 0.361 nan 8.290 nan 0.000 0.462 149 V N 1.369 121.228 119.914 -0.091 0.000 2.483 149 V HA 0.891 5.011 4.120 0.000 0.000 0.295 149 V C -0.430 175.631 176.094 -0.056 0.000 1.035 149 V CA -0.508 61.760 62.300 -0.052 0.000 0.896 149 V CB 1.454 33.262 31.823 -0.025 0.000 0.986 149 V HN 0.917 nan 8.190 nan 0.000 0.447 150 A N 3.054 125.861 122.820 -0.021 0.000 2.475 150 A HA 1.042 5.362 4.320 0.000 0.000 0.301 150 A C 0.045 177.646 177.584 0.029 0.000 1.059 150 A CA 0.139 52.185 52.037 0.015 0.000 0.710 150 A CB 2.120 21.129 19.000 0.015 0.000 1.288 150 A HN 1.390 nan 8.150 nan 0.000 0.408 151 G N -0.568 108.260 108.800 0.046 0.000 2.485 151 G HA2 0.707 4.667 3.960 0.000 0.000 0.182 151 G HA3 0.707 4.667 3.960 0.000 0.000 0.182 151 G C -0.280 174.644 174.900 0.040 0.000 1.172 151 G CA 0.447 45.571 45.100 0.040 0.000 0.996 151 G HN 2.028 nan 8.290 nan 0.000 0.496 152 G N -0.531 108.291 108.800 0.036 0.000 2.703 152 G HA2 0.733 4.693 3.960 0.000 0.000 0.294 152 G HA3 0.733 4.693 3.960 0.000 0.000 0.294 152 G C -0.795 174.120 174.900 0.025 0.000 1.451 152 G CA 0.101 45.218 45.100 0.029 0.000 0.869 152 G HN 1.553 nan 8.290 nan 0.000 0.516 153 M N -0.149 119.460 119.600 0.016 0.000 2.413 153 M HA 0.907 5.387 4.480 0.000 0.000 0.287 153 M C -1.896 174.404 176.300 0.000 0.000 1.186 153 M CA -0.930 54.377 55.300 0.013 0.000 0.927 153 M CB 2.782 35.391 32.600 0.015 0.000 1.715 153 M HN 0.472 nan 8.290 nan 0.000 0.478 154 E N 0.885 121.085 120.200 -0.000 0.000 2.347 154 E HA 0.479 4.829 4.350 0.000 0.000 0.285 154 E C -1.949 174.652 176.600 0.003 0.000 0.925 154 E CA -0.169 56.225 56.400 -0.011 0.000 0.779 154 E CB 2.507 32.185 29.700 -0.036 0.000 1.233 154 E HN 0.721 nan 8.360 nan 0.000 0.414 155 S N 4.944 120.647 115.700 0.006 0.000 2.532 155 S HA 0.287 4.757 4.470 0.000 0.000 0.256 155 S C 0.611 175.237 174.600 0.043 0.000 1.298 155 S CA -0.382 57.832 58.200 0.024 0.000 1.166 155 S CB 0.112 63.322 63.200 0.016 0.000 1.022 155 S HN 0.704 nan 8.310 nan 0.000 0.480 156 M N 2.023 121.668 119.600 0.075 0.000 2.374 156 M HA -0.025 4.455 4.480 0.000 0.000 0.264 156 M C 2.129 178.605 176.300 0.294 0.000 1.067 156 M CA 0.869 56.242 55.300 0.121 0.000 1.103 156 M CB -0.281 32.350 32.600 0.052 0.000 1.402 156 M HN 0.531 nan 8.290 nan 0.000 0.444 157 S N 0.803 116.641 115.700 0.230 0.000 2.399 157 S HA -0.051 4.419 4.470 0.000 0.000 0.231 157 S C 1.383 175.985 174.600 0.003 0.000 1.022 157 S CA 0.989 59.211 58.200 0.038 0.000 0.983 157 S CB -0.251 62.901 63.200 -0.079 0.000 0.803 157 S HN 0.506 nan 8.310 nan 0.000 0.480 158 N N 1.017 119.732 118.700 0.026 0.000 2.230 158 N HA 0.142 4.882 4.740 0.000 0.000 0.202 158 N C -0.476 175.035 175.510 0.002 0.000 1.119 158 N CA 0.079 53.131 53.050 0.005 0.000 0.851 158 N CB 0.587 39.074 38.487 -0.001 0.000 0.990 158 N HN 0.149 nan 8.380 nan 0.000 0.497 159 V N 4.387 124.305 119.914 0.006 0.000 2.529 159 V HA 0.105 4.225 4.120 0.000 0.000 0.292 159 V C -1.488 174.549 176.094 -0.096 0.000 1.028 159 V CA -0.693 61.584 62.300 -0.038 0.000 1.074 159 V CB 0.808 32.603 31.823 -0.047 0.000 0.958 159 V HN 0.133 nan 8.190 nan 0.000 0.481 160 P HA 0.375 nan 4.420 nan 0.000 0.297 160 P C -1.217 175.971 177.300 -0.186 0.000 1.307 160 P CA -0.617 62.438 63.100 -0.075 0.000 0.773 160 P CB 0.864 32.573 31.700 0.015 0.000 1.265 161 Y N -1.199 119.114 120.300 0.022 0.000 2.354 161 Y HA 0.426 4.976 4.550 0.000 0.000 0.322 161 Y C 0.712 176.618 175.900 0.010 0.000 1.253 161 Y CA -0.371 57.740 58.100 0.018 0.000 1.272 161 Y CB 1.248 39.719 38.460 0.019 0.000 1.255 161 Y HN 0.098 nan 8.280 nan 0.000 0.500 162 V N 0.585 120.598 119.914 0.165 0.000 2.735 162 V HA 0.625 4.745 4.120 0.000 0.000 0.310 162 V C -0.709 175.430 176.094 0.075 0.000 1.061 162 V CA -1.156 61.197 62.300 0.088 0.000 0.913 162 V CB 1.943 33.793 31.823 0.044 0.000 1.005 162 V HN 0.848 nan 8.190 nan 0.000 0.428 163 M N 3.608 123.238 119.600 0.050 0.000 2.253 163 M HA 0.561 5.041 4.480 0.000 0.000 0.314 163 M C -0.807 175.507 176.300 0.023 0.000 1.019 163 M CA -0.509 54.810 55.300 0.033 0.000 0.932 163 M CB 1.677 34.292 32.600 0.025 0.000 1.606 163 M HN 0.886 nan 8.290 nan 0.000 0.430 164 N N 3.632 122.343 118.700 0.019 0.000 2.454 164 N HA 0.071 4.811 4.740 0.000 0.000 0.254 164 N C -0.497 175.021 175.510 0.013 0.000 1.228 164 N CA 0.187 53.245 53.050 0.014 0.000 0.900 164 N CB 0.547 39.041 38.487 0.012 0.000 1.089 164 N HN 0.625 nan 8.380 nan 0.000 0.449 165 R N 0.671 121.178 120.500 0.011 0.000 2.491 165 R HA 0.442 4.782 4.340 0.000 0.000 0.283 165 R C 0.522 176.828 176.300 0.010 0.000 1.072 165 R CA 0.308 56.414 56.100 0.010 0.000 1.048 165 R CB 0.003 30.308 30.300 0.008 0.000 0.983 165 R HN 0.763 nan 8.270 nan 0.000 0.450 166 G N 1.285 110.091 108.800 0.011 0.000 2.293 166 G HA2 -0.132 3.828 3.960 0.000 0.000 0.282 166 G HA3 -0.132 3.828 3.960 0.000 0.000 0.282 166 G C -1.342 173.566 174.900 0.013 0.000 1.299 166 G CA -0.750 44.357 45.100 0.012 0.000 1.018 166 G HN 0.575 nan 8.290 nan 0.000 0.478 167 S N 0.695 116.405 115.700 0.016 0.000 2.548 167 S HA 0.530 5.000 4.470 0.000 0.000 0.277 167 S C 0.881 175.495 174.600 0.023 0.000 1.315 167 S CA 0.441 58.653 58.200 0.020 0.000 1.050 167 S CB 0.901 64.115 63.200 0.022 0.000 0.918 167 S HN 1.428 nan 8.310 nan 0.000 0.497 168 T N 2.201 116.769 114.554 0.024 0.000 2.799 168 T HA 0.337 4.687 4.350 0.000 0.000 0.296 168 T C -2.555 172.169 174.700 0.039 0.000 0.947 168 T CA -1.443 60.671 62.100 0.023 0.000 1.141 168 T CB -0.278 68.600 68.868 0.017 0.000 0.891 168 T HN 0.223 nan 8.240 nan 0.000 0.533 169 P HA 0.168 nan 4.420 nan 0.000 0.275 169 P C -0.604 176.742 177.300 0.075 0.000 1.227 169 P CA -0.705 62.431 63.100 0.061 0.000 0.781 169 P CB 0.201 31.926 31.700 0.041 0.000 0.906 170 Y N 2.093 122.395 120.300 0.002 0.000 2.712 170 Y HA 0.267 4.817 4.550 0.000 0.000 0.333 170 Y C 1.635 177.537 175.900 0.002 0.000 1.225 170 Y CA 1.949 60.050 58.100 0.002 0.000 1.499 170 Y CB -0.041 38.420 38.460 0.002 0.000 1.288 170 Y HN 0.812 nan 8.280 nan 0.000 0.575 171 G N 2.203 110.579 108.800 -0.707 0.000 2.194 171 G HA2 0.106 4.066 3.960 0.000 0.000 0.236 171 G HA3 0.106 4.066 3.960 0.000 0.000 0.236 171 G C 0.289 175.053 174.900 -0.227 0.000 0.987 171 G CA -0.123 44.685 45.100 -0.487 0.000 0.635 171 G HN 2.068 nan 8.290 nan 0.000 0.520 172 G N -2.346 106.359 108.800 -0.159 0.000 2.321 172 G HA2 0.499 4.459 3.960 0.000 0.000 0.339 172 G HA3 0.499 4.459 3.960 0.000 0.000 0.339 172 G C -1.152 173.719 174.900 -0.048 0.000 1.518 172 G CA 0.133 45.178 45.100 -0.092 0.000 0.994 172 G HN 1.377 nan 8.290 nan 0.000 0.668 173 V N 2.256 122.149 119.914 -0.036 0.000 2.487 173 V HA 0.611 4.731 4.120 0.000 0.000 0.298 173 V C 0.195 176.281 176.094 -0.013 0.000 1.028 173 V CA -1.035 61.254 62.300 -0.017 0.000 0.860 173 V CB 1.861 33.676 31.823 -0.014 0.000 0.991 173 V HN 0.929 nan 8.190 nan 0.000 0.427 174 K N 5.387 125.787 120.400 -0.001 0.000 2.205 174 K HA 0.489 4.809 4.320 0.000 0.000 0.279 174 K C -1.174 175.437 176.600 0.019 0.000 1.027 174 K CA -0.513 55.779 56.287 0.008 0.000 0.932 174 K CB 1.930 34.440 32.500 0.016 0.000 1.032 174 K HN 0.401 nan 8.250 nan 0.000 0.466 175 L N 3.363 124.600 121.223 0.023 0.000 2.276 175 L HA 0.295 4.635 4.340 0.000 0.000 0.286 175 L C 0.051 176.995 176.870 0.124 0.000 1.024 175 L CA -0.312 54.561 54.840 0.055 0.000 0.826 175 L CB 1.122 43.179 42.059 -0.003 0.000 1.211 175 L HN 0.764 nan 8.230 nan 0.000 0.422 176 E N 1.817 122.100 120.200 0.138 0.000 2.319 176 E HA 0.110 4.460 4.350 0.000 0.000 0.268 176 E C -0.598 176.123 176.600 0.201 0.000 1.050 176 E CA -0.531 55.954 56.400 0.142 0.000 0.878 176 E CB 1.620 31.361 29.700 0.068 0.000 1.066 176 E HN 0.337 nan 8.360 nan 0.000 0.406 177 D N 2.668 123.151 120.400 0.139 0.000 2.313 177 D HA 0.067 4.707 4.640 0.000 0.000 0.239 177 D C 0.803 177.045 176.300 -0.097 0.000 1.142 177 D CA 0.002 53.964 54.000 -0.064 0.000 0.847 177 D CB 0.971 41.760 40.800 -0.019 0.000 1.082 177 D HN 0.442 nan 8.370 nan 0.000 0.480 178 L N 4.083 125.217 121.223 -0.149 0.000 2.191 178 L HA -0.147 4.193 4.340 0.000 0.000 0.212 178 L C 2.260 179.066 176.870 -0.105 0.000 1.103 178 L CA 0.588 55.368 54.840 -0.100 0.000 0.769 178 L CB -0.147 41.859 42.059 -0.090 0.000 0.908 178 L HN 0.560 nan 8.230 nan 0.000 0.438 179 I N -0.908 119.585 120.570 -0.128 0.000 2.163 179 I HA -0.297 3.873 4.170 0.000 0.000 0.243 179 I C 2.426 178.480 176.117 -0.104 0.000 1.085 179 I CA 1.304 62.533 61.300 -0.119 0.000 1.347 179 I CB -0.397 37.524 38.000 -0.133 0.000 1.044 179 I HN 0.032 nan 8.210 nan 0.000 0.408 180 V N 0.839 120.710 119.914 -0.071 0.000 2.323 180 V HA -0.266 3.854 4.120 0.000 0.000 0.244 180 V C 2.514 178.567 176.094 -0.068 0.000 1.041 180 V CA 1.970 64.244 62.300 -0.044 0.000 1.025 180 V CB -0.666 31.172 31.823 0.026 0.000 0.656 180 V HN 0.398 nan 8.190 nan 0.000 0.451 181 K N -0.199 120.168 120.400 -0.054 0.000 2.001 181 K HA -0.184 4.136 4.320 0.000 0.000 0.208 181 K C 1.730 178.282 176.600 -0.080 0.000 1.048 181 K CA 1.958 58.212 56.287 -0.055 0.000 0.932 181 K CB -0.112 32.368 32.500 -0.034 0.000 0.715 181 K HN 0.405 nan 8.250 nan 0.000 0.437 182 D N -1.145 119.205 120.400 -0.084 0.000 2.277 182 D HA 0.028 4.668 4.640 0.000 0.000 0.209 182 D C 1.649 177.882 176.300 -0.111 0.000 0.970 182 D CA 0.951 54.897 54.000 -0.090 0.000 0.874 182 D CB 0.218 40.973 40.800 -0.075 0.000 0.982 182 D HN 0.425 nan 8.370 nan 0.000 0.504 183 G N 0.049 108.774 108.800 -0.125 0.000 2.437 183 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 183 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 183 G C 1.348 176.134 174.900 -0.190 0.000 1.174 183 G CA 0.039 45.049 45.100 -0.149 0.000 0.811 183 G HN 0.211 nan 8.290 nan 0.000 0.537 184 L N 0.646 121.735 121.223 -0.223 0.000 2.858 184 L HA 0.282 4.622 4.340 0.000 0.000 0.251 184 L C 0.057 176.669 176.870 -0.429 0.000 1.149 184 L CA 0.065 54.679 54.840 -0.377 0.000 0.955 184 L CB 0.952 42.723 42.059 -0.480 0.000 1.289 184 L HN -0.053 nan 8.230 nan 0.000 0.542 185 T N 0.016 114.424 114.554 -0.243 0.000 2.758 185 T HA 0.170 4.520 4.350 0.000 0.000 0.285 185 T C -0.558 174.063 174.700 -0.132 0.000 0.981 185 T CA -0.370 61.633 62.100 -0.163 0.000 0.965 185 T CB 1.880 70.689 68.868 -0.100 0.000 0.927 185 T HN -0.017 nan 8.240 nan 0.000 0.448 186 D N 2.544 122.896 120.400 -0.081 0.000 2.383 186 D HA 0.126 4.766 4.640 0.000 0.000 0.252 186 D C 1.260 177.474 176.300 -0.142 0.000 1.166 186 D CA -0.211 53.758 54.000 -0.051 0.000 0.879 186 D CB 0.915 41.758 40.800 0.072 0.000 1.164 186 D HN 0.155 nan 8.370 nan 0.000 0.462 187 V N 3.968 123.666 119.914 -0.359 0.000 2.343 187 V HA -0.276 3.844 4.120 0.000 0.000 0.247 187 V C 1.306 177.106 176.094 -0.492 0.000 1.051 187 V CA 1.647 63.599 62.300 -0.579 0.000 1.036 187 V CB -0.893 30.325 31.823 -1.008 0.000 0.654 187 V HN 0.675 nan 8.190 nan 0.000 0.451 188 Y N -0.045 120.260 120.300 0.009 0.000 2.269 188 Y HA 0.068 4.618 4.550 0.000 0.000 0.294 188 Y C 2.379 178.288 175.900 0.016 0.000 1.120 188 Y CA 0.861 58.968 58.100 0.012 0.000 1.159 188 Y CB -0.517 37.951 38.460 0.014 0.000 1.024 188 Y HN 0.219 nan 8.280 nan 0.000 0.532 189 N N 0.550 119.340 118.700 0.150 0.000 2.422 189 N HA -0.037 4.703 4.740 0.000 0.000 0.181 189 N C -0.110 175.431 175.510 0.052 0.000 1.080 189 N CA 0.519 53.626 53.050 0.095 0.000 0.893 189 N CB 0.039 38.585 38.487 0.098 0.000 0.973 189 N HN 0.274 nan 8.380 nan 0.000 0.456 190 K N 0.843 121.255 120.400 0.020 0.000 3.096 190 K HA -0.161 4.159 4.320 0.000 0.000 0.266 190 K C -0.259 176.360 176.600 0.032 0.000 1.043 190 K CA 0.525 56.815 56.287 0.005 0.000 0.758 190 K CB -1.932 30.573 32.500 0.008 0.000 1.260 190 K HN 0.466 nan 8.250 nan 0.000 0.481 191 I N -4.376 116.219 120.570 0.043 0.000 3.074 191 I HA 0.438 4.608 4.170 0.000 0.000 0.310 191 I C 0.496 176.666 176.117 0.088 0.000 1.153 191 I CA -1.319 60.029 61.300 0.080 0.000 0.993 191 I CB 1.712 39.759 38.000 0.079 0.000 1.237 191 I HN -0.017 nan 8.210 nan 0.000 0.443 192 H N 3.803 122.897 119.070 0.040 0.000 2.771 192 H HA 0.158 4.714 4.556 -0.000 0.000 0.364 192 H C 0.838 176.132 175.328 -0.056 0.000 1.133 192 H CA 0.207 56.261 56.048 0.010 0.000 1.423 192 H CB 1.352 31.154 29.762 0.067 0.000 1.425 192 H HN 0.691 nan 8.280 nan 0.000 0.606 193 M N 3.257 122.823 119.600 -0.057 0.000 2.108 193 M HA -0.168 4.312 4.480 0.000 0.000 0.257 193 M C 2.347 178.649 176.300 0.003 0.000 1.071 193 M CA 1.745 57.145 55.300 0.167 0.000 1.093 193 M CB -1.628 31.087 32.600 0.192 0.000 1.345 193 M HN 0.795 nan 8.290 nan 0.000 0.403 194 G N -0.708 107.933 108.800 -0.265 0.000 2.450 194 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 194 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 194 G C 1.732 176.207 174.900 -0.708 0.000 1.130 194 G CA 1.253 45.582 45.100 -1.284 0.000 0.760 194 G HN 0.499 nan 8.290 nan 0.000 0.557 195 S N -0.487 115.022 115.700 -0.318 0.000 2.406 195 S HA -0.121 4.349 4.470 0.000 0.000 0.228 195 S C 2.434 176.958 174.600 -0.126 0.000 1.020 195 S CA 1.018 59.159 58.200 -0.099 0.000 0.965 195 S CB -0.323 62.899 63.200 0.035 0.000 0.798 195 S HN 0.556 nan 8.310 nan 0.000 0.488 196 C N 1.826 121.054 119.300 -0.120 0.000 2.429 196 C HA 0.038 4.498 4.460 0.000 0.000 0.277 196 C C 3.023 177.798 174.990 -0.357 0.000 1.262 196 C CA 0.379 59.303 59.018 -0.155 0.000 1.733 196 C CB -1.542 26.207 27.740 0.015 0.000 2.010 196 C HN 0.667 nan 8.230 nan 0.000 0.483 197 A N 0.850 123.365 122.820 -0.508 0.000 1.883 197 A HA -0.186 4.134 4.320 0.000 0.000 0.217 197 A C 2.117 179.492 177.584 -0.348 0.000 1.186 197 A CA 1.667 53.355 52.037 -0.582 0.000 0.624 197 A CB -0.524 17.884 19.000 -0.988 0.000 0.822 197 A HN 0.602 nan 8.150 nan 0.000 0.444 198 E N 0.043 120.083 120.200 -0.267 0.000 2.097 198 E HA -0.230 4.120 4.350 0.000 0.000 0.196 198 E C 1.879 178.409 176.600 -0.118 0.000 1.000 198 E CA 1.182 57.499 56.400 -0.138 0.000 0.804 198 E CB -0.553 29.107 29.700 -0.066 0.000 0.740 198 E HN 0.735 nan 8.360 nan 0.000 0.454 199 N N 0.348 118.969 118.700 -0.131 0.000 2.149 199 N HA -0.125 4.615 4.740 0.000 0.000 0.188 199 N C 1.526 176.967 175.510 -0.116 0.000 1.019 199 N CA 1.492 54.479 53.050 -0.105 0.000 0.857 199 N CB 0.127 38.556 38.487 -0.098 0.000 0.997 199 N HN 0.071 nan 8.380 nan 0.000 0.426 200 T N 0.404 114.860 114.554 -0.164 0.000 2.896 200 T HA 0.116 4.466 4.350 0.000 0.000 0.263 200 T C 1.937 176.566 174.700 -0.118 0.000 1.050 200 T CA 0.833 62.841 62.100 -0.153 0.000 1.140 200 T CB -0.219 68.522 68.868 -0.212 0.000 0.877 200 T HN 0.377 nan 8.240 nan 0.000 0.457 201 A N 2.039 124.788 122.820 -0.119 0.000 1.917 201 A HA -0.185 4.135 4.320 0.000 0.000 0.219 201 A C 2.209 179.757 177.584 -0.060 0.000 1.182 201 A CA 1.968 53.955 52.037 -0.082 0.000 0.633 201 A CB -0.555 18.402 19.000 -0.071 0.000 0.819 201 A HN 0.441 nan 8.150 nan 0.000 0.448 202 K N -0.185 120.180 120.400 -0.059 0.000 1.991 202 K HA -0.204 4.116 4.320 0.000 0.000 0.212 202 K C 2.091 178.665 176.600 -0.042 0.000 1.049 202 K CA 1.938 58.199 56.287 -0.043 0.000 0.932 202 K CB -0.268 32.208 32.500 -0.040 0.000 0.717 202 K HN 0.439 nan 8.250 nan 0.000 0.441 203 K N 0.211 120.580 120.400 -0.050 0.000 2.103 203 K HA -0.097 4.223 4.320 0.000 0.000 0.207 203 K C 1.774 178.348 176.600 -0.043 0.000 1.048 203 K CA 1.257 57.518 56.287 -0.044 0.000 0.930 203 K CB 0.004 32.475 32.500 -0.048 0.000 0.716 203 K HN 0.233 nan 8.250 nan 0.000 0.444 204 L N 0.437 121.629 121.223 -0.052 0.000 2.769 204 L HA 0.133 4.473 4.340 0.000 0.000 0.240 204 L C -0.639 176.205 176.870 -0.044 0.000 1.163 204 L CA -0.311 54.498 54.840 -0.051 0.000 0.962 204 L CB -0.245 41.774 42.059 -0.066 0.000 1.258 204 L HN 0.176 nan 8.230 nan 0.000 0.513 205 N N 1.145 119.822 118.700 -0.038 0.000 2.705 205 N HA -0.203 4.537 4.740 0.000 0.000 0.255 205 N C -0.656 174.837 175.510 -0.029 0.000 1.008 205 N CA 0.700 53.732 53.050 -0.030 0.000 0.742 205 N CB -1.291 37.182 38.487 -0.024 0.000 0.906 205 N HN 0.320 nan 8.380 nan 0.000 0.541 206 I N 0.056 120.604 120.570 -0.035 0.000 2.306 206 I HA 0.455 4.625 4.170 0.000 0.000 0.288 206 I C 0.895 177.002 176.117 -0.017 0.000 1.036 206 I CA -0.578 60.704 61.300 -0.030 0.000 1.221 206 I CB 0.966 38.938 38.000 -0.047 0.000 1.385 206 I HN 0.289 nan 8.210 nan 0.000 0.472 207 A N 5.310 128.127 122.820 -0.005 0.000 2.271 207 A HA 0.443 4.763 4.320 0.000 0.000 0.288 207 A C 1.362 178.957 177.584 0.018 0.000 1.094 207 A CA -0.504 51.536 52.037 0.005 0.000 0.828 207 A CB 0.647 19.650 19.000 0.005 0.000 1.091 207 A HN 0.817 nan 8.150 nan 0.000 0.493 208 R N 1.080 121.594 120.500 0.024 0.000 2.113 208 R HA -0.223 4.117 4.340 0.000 0.000 0.244 208 R C 1.814 178.140 176.300 0.044 0.000 1.142 208 R CA 2.866 58.989 56.100 0.038 0.000 0.953 208 R CB -0.615 29.705 30.300 0.034 0.000 0.860 208 R HN 0.921 nan 8.270 nan 0.000 0.438 209 N N 0.247 118.966 118.700 0.033 0.000 2.120 209 N HA -0.254 4.486 4.740 0.000 0.000 0.188 209 N C 1.700 177.234 175.510 0.040 0.000 1.024 209 N CA 1.919 54.988 53.050 0.032 0.000 0.852 209 N CB -0.563 37.937 38.487 0.020 0.000 1.003 209 N HN 0.599 nan 8.380 nan 0.000 0.424 210 E N 0.792 121.016 120.200 0.039 0.000 2.051 210 E HA -0.186 4.164 4.350 0.000 0.000 0.192 210 E C 2.107 178.761 176.600 0.090 0.000 0.991 210 E CA 0.987 57.417 56.400 0.051 0.000 0.799 210 E CB 0.034 29.753 29.700 0.032 0.000 0.748 210 E HN 0.483 nan 8.360 nan 0.000 0.449 211 Q N 0.226 120.076 119.800 0.084 0.000 2.061 211 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 211 Q C 1.899 177.996 176.000 0.162 0.000 0.984 211 Q CA 1.564 57.439 55.803 0.121 0.000 0.846 211 Q CB -0.115 28.682 28.738 0.097 0.000 0.902 211 Q HN 0.319 nan 8.270 nan 0.000 0.421 212 D N 0.437 120.907 120.400 0.117 0.000 2.117 212 D HA -0.110 4.530 4.640 0.000 0.000 0.197 212 D C 1.793 178.140 176.300 0.079 0.000 0.987 212 D CA 1.329 55.393 54.000 0.107 0.000 0.829 212 D CB -0.200 40.644 40.800 0.072 0.000 0.961 212 D HN 0.261 nan 8.370 nan 0.000 0.460 213 A N -0.015 122.841 122.820 0.061 0.000 1.877 213 A HA -0.222 4.098 4.320 0.000 0.000 0.216 213 A C 2.213 179.813 177.584 0.026 0.000 1.186 213 A CA 1.292 53.338 52.037 0.016 0.000 0.620 213 A CB -1.133 17.878 19.000 0.020 0.000 0.822 213 A HN 0.341 nan 8.150 nan 0.000 0.443 214 Y N 0.634 120.942 120.300 0.013 0.000 2.128 214 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 214 Y C 2.683 178.613 175.900 0.050 0.000 1.154 214 Y CA 1.505 59.620 58.100 0.023 0.000 1.149 214 Y CB -0.436 38.040 38.460 0.027 0.000 0.976 214 Y HN 0.329 nan 8.280 nan 0.000 0.505 215 A N 0.357 123.308 122.820 0.217 0.000 1.883 215 A HA -0.218 4.102 4.320 0.000 0.000 0.217 215 A C 2.273 179.988 177.584 0.218 0.000 1.186 215 A CA 2.157 54.335 52.037 0.235 0.000 0.624 215 A CB -1.184 17.999 19.000 0.305 0.000 0.822 215 A HN 0.584 nan 8.150 nan 0.000 0.444 216 I N -0.103 120.502 120.570 0.057 0.000 2.226 216 I HA -0.287 3.883 4.170 0.000 0.000 0.245 216 I C 2.419 178.453 176.117 -0.138 0.000 1.100 216 I CA 1.722 62.922 61.300 -0.167 0.000 1.374 216 I CB -0.472 37.217 38.000 -0.517 0.000 1.057 216 I HN 0.586 nan 8.210 nan 0.000 0.413 217 N N 0.251 118.841 118.700 -0.182 0.000 2.094 217 N HA -0.260 4.480 4.740 0.000 0.000 0.191 217 N C 1.933 177.325 175.510 -0.196 0.000 1.023 217 N CA 2.005 54.926 53.050 -0.216 0.000 0.857 217 N CB -0.141 38.153 38.487 -0.321 0.000 1.013 217 N HN 0.190 nan 8.380 nan 0.000 0.426 218 S N -1.355 114.186 115.700 -0.266 0.000 2.348 218 S HA -0.143 4.327 4.470 0.000 0.000 0.221 218 S C 1.715 176.287 174.600 -0.047 0.000 1.033 218 S CA 1.104 59.183 58.200 -0.202 0.000 1.010 218 S CB -0.673 62.402 63.200 -0.208 0.000 0.891 218 S HN 0.511 nan 8.310 nan 0.000 0.442 219 Y N 1.928 122.290 120.300 0.103 0.000 2.165 219 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 219 Y C 3.007 179.052 175.900 0.241 0.000 1.155 219 Y CA 1.864 60.112 58.100 0.245 0.000 1.164 219 Y CB -1.176 37.543 38.460 0.432 0.000 0.978 219 Y HN 0.271 nan 8.280 nan 0.000 0.513 220 T N -0.113 114.647 114.554 0.343 0.000 2.652 220 T HA -0.212 4.138 4.350 0.000 0.000 0.267 220 T C 1.956 176.735 174.700 0.131 0.000 1.039 220 T CA 1.737 63.977 62.100 0.233 0.000 1.153 220 T CB -0.256 68.672 68.868 0.099 0.000 0.863 220 T HN 0.291 nan 8.240 nan 0.000 0.428 221 R N 0.830 121.366 120.500 0.059 0.000 2.073 221 R HA -0.041 4.299 4.340 0.000 0.000 0.234 221 R C 2.989 179.306 176.300 0.029 0.000 1.134 221 R CA 1.532 57.645 56.100 0.022 0.000 0.952 221 R CB -0.455 29.837 30.300 -0.014 0.000 0.850 221 R HN 0.248 nan 8.270 nan 0.000 0.433 222 S N 0.854 116.577 115.700 0.039 0.000 2.353 222 S HA -0.201 4.269 4.470 0.000 0.000 0.222 222 S C 1.810 176.348 174.600 -0.104 0.000 1.035 222 S CA 1.346 59.553 58.200 0.010 0.000 1.025 222 S CB -0.172 63.028 63.200 0.001 0.000 0.902 222 S HN 0.311 nan 8.310 nan 0.000 0.440 223 K N 1.241 121.598 120.400 -0.072 0.000 2.032 223 K HA -0.139 4.181 4.320 0.000 0.000 0.209 223 K C 2.297 178.948 176.600 0.085 0.000 1.048 223 K CA 1.322 57.616 56.287 0.012 0.000 0.927 223 K CB -0.421 32.246 32.500 0.279 0.000 0.712 223 K HN 0.295 nan 8.250 nan 0.000 0.441 224 A N 1.115 123.980 122.820 0.075 0.000 1.873 224 A HA -0.187 4.133 4.320 0.000 0.000 0.218 224 A C 2.362 179.945 177.584 -0.003 0.000 1.193 224 A CA 2.299 54.364 52.037 0.047 0.000 0.629 224 A CB -0.991 18.026 19.000 0.029 0.000 0.826 224 A HN 0.527 nan 8.150 nan 0.000 0.447 225 A N -1.863 120.921 122.820 -0.061 0.000 1.902 225 A HA -0.160 4.160 4.320 0.000 0.000 0.217 225 A C 2.022 179.456 177.584 -0.249 0.000 1.181 225 A CA 1.386 53.273 52.037 -0.251 0.000 0.623 225 A CB -0.915 17.842 19.000 -0.405 0.000 0.818 225 A HN 0.752 nan 8.150 nan 0.000 0.443 226 W N 0.085 121.382 121.300 -0.004 0.000 2.355 226 W HA -0.118 4.542 4.660 0.000 0.000 0.309 226 W C 2.371 178.927 176.519 0.061 0.000 1.206 226 W CA 1.449 58.855 57.345 0.101 0.000 1.284 226 W CB -0.034 29.406 29.460 -0.033 0.000 1.145 226 W HN 0.418 nan 8.180 nan 0.000 0.502 227 E N -0.578 119.785 120.200 0.272 0.000 2.274 227 E HA -0.102 4.248 4.350 0.000 0.000 0.194 227 E C 2.085 178.746 176.600 0.101 0.000 0.996 227 E CA 0.853 57.367 56.400 0.190 0.000 0.840 227 E CB -0.232 29.564 29.700 0.160 0.000 0.772 227 E HN 0.218 nan 8.360 nan 0.000 0.491 228 A N 0.349 123.190 122.820 0.035 0.000 2.169 228 A HA 0.193 4.513 4.320 0.000 0.000 0.212 228 A C 1.732 179.291 177.584 -0.041 0.000 1.153 228 A CA 0.849 52.874 52.037 -0.019 0.000 0.756 228 A CB -0.232 18.728 19.000 -0.067 0.000 0.813 228 A HN 0.313 nan 8.150 nan 0.000 0.471 229 G N -0.441 108.342 108.800 -0.029 0.000 2.137 229 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 229 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 229 G C 0.769 175.562 174.900 -0.178 0.000 1.002 229 G CA 0.518 45.596 45.100 -0.036 0.000 0.702 229 G HN 0.389 nan 8.290 nan 0.000 0.515 230 K N -0.587 119.588 120.400 -0.375 0.000 2.365 230 K HA 0.108 4.428 4.320 0.000 0.000 0.199 230 K C 1.135 177.313 176.600 -0.704 0.000 1.045 230 K CA 0.754 56.707 56.287 -0.557 0.000 0.962 230 K CB -0.104 31.974 32.500 -0.703 0.000 0.759 230 K HN 0.516 nan 8.250 nan 0.000 0.469 231 F N -0.025 119.660 119.950 -0.442 0.000 2.668 231 F HA 0.240 4.767 4.527 0.000 0.000 0.297 231 F C 1.866 177.485 175.800 -0.303 0.000 1.124 231 F CA -0.517 57.181 58.000 -0.502 0.000 1.353 231 F CB -0.146 38.239 39.000 -1.024 0.000 0.992 231 F HN -0.035 nan 8.300 nan 0.000 0.524 232 G N 0.305 109.045 108.800 -0.100 0.000 2.432 232 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 232 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 232 G C 1.553 176.426 174.900 -0.046 0.000 1.135 232 G CA 0.755 45.838 45.100 -0.028 0.000 0.767 232 G HN 0.251 nan 8.290 nan 0.000 0.550 233 N N -0.466 118.153 118.700 -0.135 0.000 2.220 233 N HA 0.071 4.811 4.740 0.000 0.000 0.195 233 N C 1.628 176.936 175.510 -0.337 0.000 1.123 233 N CA 0.234 53.184 53.050 -0.167 0.000 0.874 233 N CB 0.775 39.197 38.487 -0.109 0.000 0.995 233 N HN 0.562 nan 8.380 nan 0.000 0.498 234 E N 0.232 120.212 120.200 -0.368 0.000 2.099 234 E HA 0.079 4.429 4.350 0.000 0.000 0.191 234 E C -0.182 176.391 176.600 -0.045 0.000 0.962 234 E CA 0.406 56.619 56.400 -0.313 0.000 0.826 234 E CB 0.620 30.234 29.700 -0.143 0.000 0.788 234 E HN -0.162 nan 8.360 nan 0.000 0.461 235 V N 3.280 123.204 119.914 0.017 0.000 2.439 235 V HA 0.265 4.385 4.120 0.000 0.000 0.282 235 V C 0.184 176.340 176.094 0.104 0.000 1.039 235 V CA -0.525 61.831 62.300 0.093 0.000 0.913 235 V CB 1.203 33.153 31.823 0.213 0.000 0.983 235 V HN 0.216 nan 8.190 nan 0.000 0.460 236 I N 4.124 124.747 120.570 0.089 0.000 2.412 236 I HA 0.674 4.844 4.170 0.000 0.000 0.296 236 I C -2.417 173.747 176.117 0.079 0.000 0.987 236 I CA -2.476 58.871 61.300 0.078 0.000 1.180 236 I CB 1.965 39.999 38.000 0.056 0.000 1.340 236 I HN 0.366 nan 8.210 nan 0.000 0.455 237 P HA 0.157 nan 4.420 nan 0.000 0.272 237 P C -0.714 176.608 177.300 0.037 0.000 1.230 237 P CA -0.216 62.918 63.100 0.057 0.000 0.788 237 P CB 1.519 33.251 31.700 0.052 0.000 0.949 238 V N 1.842 121.770 119.914 0.024 0.000 2.487 238 V HA 0.244 4.364 4.120 0.000 0.000 0.298 238 V C 0.291 176.388 176.094 0.006 0.000 1.028 238 V CA -0.359 61.950 62.300 0.015 0.000 0.860 238 V CB 1.686 33.516 31.823 0.012 0.000 0.991 238 V HN 0.502 nan 8.190 nan 0.000 0.427 239 T N 4.712 119.270 114.554 0.006 0.000 2.728 239 T HA 0.398 4.748 4.350 0.000 0.000 0.296 239 T C -0.061 174.638 174.700 -0.002 0.000 0.940 239 T CA -0.168 61.933 62.100 0.002 0.000 1.013 239 T CB 1.000 69.871 68.868 0.004 0.000 0.912 239 T HN 0.366 nan 8.240 nan 0.000 0.484 240 V N 4.851 124.760 119.914 -0.007 0.000 2.383 240 V HA 0.345 4.465 4.120 0.000 0.000 0.275 240 V C 0.545 176.634 176.094 -0.010 0.000 1.036 240 V CA -0.550 61.745 62.300 -0.010 0.000 0.889 240 V CB 1.234 33.048 31.823 -0.015 0.000 0.985 240 V HN 0.901 nan 8.190 nan 0.000 0.459 241 T N 4.981 119.530 114.554 -0.008 0.000 2.770 241 T HA 0.605 4.955 4.350 0.000 0.000 0.283 241 T C -0.382 174.313 174.700 -0.009 0.000 0.988 241 T CA -0.356 61.740 62.100 -0.007 0.000 0.957 241 T CB 1.450 70.315 68.868 -0.004 0.000 0.930 241 T HN 0.363 nan 8.240 nan 0.000 0.443 242 V N 3.575 123.483 119.914 -0.010 0.000 2.540 242 V HA 0.433 4.553 4.120 0.000 0.000 0.302 242 V C 0.291 176.380 176.094 -0.009 0.000 1.035 242 V CA -1.259 61.035 62.300 -0.011 0.000 0.873 242 V CB 1.936 33.751 31.823 -0.014 0.000 0.992 242 V HN 0.763 nan 8.190 nan 0.000 0.428 243 K N 2.532 122.927 120.400 -0.008 0.000 2.472 243 K HA 0.331 4.651 4.320 0.000 0.000 0.280 243 K C 1.295 177.890 176.600 -0.008 0.000 1.028 243 K CA 1.326 57.609 56.287 -0.007 0.000 1.045 243 K CB 0.056 32.552 32.500 -0.006 0.000 0.902 243 K HN 1.160 nan 8.250 nan 0.000 0.478 244 G N 2.512 111.308 108.800 -0.007 0.000 2.267 244 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 244 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 244 G C -0.087 174.808 174.900 -0.009 0.000 0.998 244 G CA -0.031 45.064 45.100 -0.008 0.000 0.620 244 G HN 0.572 nan 8.290 nan 0.000 0.529 245 Q N 0.878 120.672 119.800 -0.010 0.000 2.205 245 Q HA 0.561 4.901 4.340 0.000 0.000 0.249 245 Q C -2.396 173.597 176.000 -0.011 0.000 0.948 245 Q CA -1.712 54.084 55.803 -0.011 0.000 0.895 245 Q CB 0.822 29.552 28.738 -0.014 0.000 1.249 245 Q HN 0.286 nan 8.270 nan 0.000 0.458 246 P HA 0.130 nan 4.420 nan 0.000 0.276 246 P C -0.860 176.433 177.300 -0.011 0.000 1.230 246 P CA -0.373 62.720 63.100 -0.011 0.000 0.776 246 P CB 0.461 32.154 31.700 -0.012 0.000 0.888 247 D N 1.017 121.412 120.400 -0.009 0.000 2.488 247 D HA 0.082 4.722 4.640 0.000 0.000 0.238 247 D C -0.162 176.131 176.300 -0.012 0.000 1.138 247 D CA 0.444 54.439 54.000 -0.009 0.000 0.873 247 D CB 0.307 41.103 40.800 -0.006 0.000 1.183 247 D HN -0.032 nan 8.370 nan 0.000 0.458 248 V N 2.850 122.756 119.914 -0.014 0.000 2.398 248 V HA 0.256 4.376 4.120 0.000 0.000 0.286 248 V C 0.135 176.220 176.094 -0.016 0.000 1.026 248 V CA -0.858 61.431 62.300 -0.018 0.000 0.868 248 V CB 1.836 33.645 31.823 -0.024 0.000 0.982 248 V HN 0.223 nan 8.190 nan 0.000 0.443 249 V N 5.795 125.700 119.914 -0.015 0.000 2.333 249 V HA 0.296 4.416 4.120 0.000 0.000 0.274 249 V C 0.051 176.133 176.094 -0.021 0.000 1.028 249 V CA -0.545 61.748 62.300 -0.011 0.000 0.851 249 V CB 1.453 33.274 31.823 -0.003 0.000 1.000 249 V HN 0.626 nan 8.190 nan 0.000 0.456 250 V N 6.786 126.686 119.914 -0.022 0.000 2.368 250 V HA 0.253 4.373 4.120 0.000 0.000 0.266 250 V C 1.028 177.106 176.094 -0.026 0.000 1.045 250 V CA -0.339 61.938 62.300 -0.039 0.000 0.899 250 V CB 0.762 32.562 31.823 -0.039 0.000 1.006 250 V HN 1.040 nan 8.190 nan 0.000 0.470 251 K N 3.538 123.911 120.400 -0.045 0.000 2.373 251 K HA 0.336 4.656 4.320 0.000 0.000 0.200 251 K C 0.362 176.931 176.600 -0.053 0.000 1.054 251 K CA -0.232 56.053 56.287 -0.002 0.000 1.065 251 K CB 0.941 33.457 32.500 0.026 0.000 0.886 251 K HN 0.760 nan 8.250 nan 0.000 0.546 252 E N 0.756 120.797 120.200 -0.265 0.000 2.429 252 E HA 0.220 4.570 4.350 0.000 0.000 0.276 252 E C -1.479 174.778 176.600 -0.572 0.000 0.953 252 E CA -1.017 54.905 56.400 -0.797 0.000 0.787 252 E CB 1.032 29.995 29.700 -1.228 0.000 1.307 252 E HN -0.121 nan 8.360 nan 0.000 0.458 253 D N 1.430 121.437 120.400 -0.655 0.000 2.493 253 D HA -0.046 4.594 4.640 0.000 0.000 0.240 253 D C 0.411 176.596 176.300 -0.192 0.000 1.142 253 D CA 0.498 54.397 54.000 -0.170 0.000 0.872 253 D CB 1.401 42.284 40.800 0.139 0.000 1.173 253 D HN 0.636 nan 8.370 nan 0.000 0.467 254 E N 1.599 121.726 120.200 -0.122 0.000 2.122 254 E HA -0.152 4.198 4.350 0.000 0.000 0.190 254 E C 1.251 177.767 176.600 -0.141 0.000 0.977 254 E CA 0.355 56.659 56.400 -0.161 0.000 0.820 254 E CB 0.280 29.923 29.700 -0.094 0.000 0.770 254 E HN 0.278 nan 8.360 nan 0.000 0.462 255 E N 0.004 120.196 120.200 -0.014 0.000 2.153 255 E HA -0.215 4.135 4.350 0.000 0.000 0.194 255 E C 1.831 178.516 176.600 0.141 0.000 0.988 255 E CA 1.541 57.980 56.400 0.064 0.000 0.811 255 E CB -0.418 29.343 29.700 0.101 0.000 0.746 255 E HN 0.575 nan 8.360 nan 0.000 0.466 256 Y N -0.473 119.888 120.300 0.102 0.000 2.439 256 Y HA 0.114 4.664 4.550 0.000 0.000 0.292 256 Y C 1.488 177.531 175.900 0.239 0.000 1.130 256 Y CA 0.897 59.139 58.100 0.237 0.000 1.254 256 Y CB -0.185 38.380 38.460 0.175 0.000 1.000 256 Y HN -0.135 nan 8.280 nan 0.000 0.554 257 K N 0.744 120.846 120.400 -0.496 0.000 2.418 257 K HA 0.110 4.430 4.320 0.000 0.000 0.195 257 K C 0.318 176.802 176.600 -0.194 0.000 1.035 257 K CA 0.227 56.269 56.287 -0.408 0.000 1.003 257 K CB 0.056 32.228 32.500 -0.547 0.000 0.793 257 K HN 0.255 nan 8.250 nan 0.000 0.494 258 R N 1.488 121.933 120.500 -0.092 0.000 3.266 258 R HA 0.197 4.537 4.340 0.000 0.000 0.224 258 R C -0.956 175.294 176.300 -0.084 0.000 1.525 258 R CA -0.103 55.960 56.100 -0.061 0.000 1.364 258 R CB 0.428 30.727 30.300 -0.003 0.000 1.276 258 R HN -0.112 nan 8.270 nan 0.000 0.660 259 V N 1.038 120.819 119.914 -0.221 0.000 3.077 259 V HA 0.285 4.405 4.120 0.000 0.000 0.299 259 V C -1.912 173.953 176.094 -0.382 0.000 1.276 259 V CA -0.813 61.250 62.300 -0.395 0.000 0.993 259 V CB 2.805 34.105 31.823 -0.872 0.000 1.076 259 V HN 0.464 nan 8.190 nan 0.000 0.434 260 D N 4.261 124.480 120.400 -0.302 0.000 2.476 260 D HA 0.352 4.992 4.640 0.000 0.000 0.251 260 D C 0.384 176.632 176.300 -0.088 0.000 1.291 260 D CA -0.376 53.480 54.000 -0.240 0.000 0.939 260 D CB 1.144 41.867 40.800 -0.128 0.000 1.221 260 D HN 0.269 nan 8.370 nan 0.000 0.567 261 F N 1.680 121.572 119.950 -0.097 0.000 2.161 261 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 261 F C 2.696 178.474 175.800 -0.037 0.000 1.089 261 F CA 1.278 59.237 58.000 -0.067 0.000 1.282 261 F CB -1.136 37.839 39.000 -0.041 0.000 1.010 261 F HN 0.434 nan 8.300 nan 0.000 0.485 262 S N -0.125 115.659 115.700 0.141 0.000 2.399 262 S HA -0.191 4.279 4.470 0.000 0.000 0.231 262 S C 1.909 176.540 174.600 0.053 0.000 1.022 262 S CA 1.016 59.262 58.200 0.078 0.000 0.983 262 S CB -0.532 62.694 63.200 0.042 0.000 0.803 262 S HN 0.408 nan 8.310 nan 0.000 0.480 263 K N 0.755 121.178 120.400 0.039 0.000 2.155 263 K HA 0.083 4.403 4.320 0.000 0.000 0.203 263 K C 2.080 178.704 176.600 0.040 0.000 1.052 263 K CA 0.962 57.264 56.287 0.025 0.000 0.948 263 K CB -0.507 31.994 32.500 0.001 0.000 0.728 263 K HN 0.276 nan 8.250 nan 0.000 0.448 264 V N 1.938 121.892 119.914 0.066 0.000 2.250 264 V HA -0.240 3.880 4.120 0.000 0.000 0.253 264 V C -1.007 175.124 176.094 0.062 0.000 1.065 264 V CA 2.035 64.382 62.300 0.078 0.000 1.039 264 V CB -1.344 30.545 31.823 0.110 0.000 0.647 264 V HN 0.259 nan 8.190 nan 0.000 0.446 265 P HA -0.057 nan 4.420 nan 0.000 0.229 265 P C 1.289 178.609 177.300 0.032 0.000 1.160 265 P CA 1.103 64.227 63.100 0.040 0.000 0.777 265 P CB -0.067 31.652 31.700 0.033 0.000 0.814 266 K N -0.895 119.523 120.400 0.029 0.000 2.243 266 K HA 0.096 4.416 4.320 0.000 0.000 0.201 266 K C 0.854 177.464 176.600 0.017 0.000 1.051 266 K CA 0.083 56.382 56.287 0.020 0.000 0.970 266 K CB -0.219 32.291 32.500 0.016 0.000 0.755 266 K HN 0.176 nan 8.250 nan 0.000 0.465 267 L N 3.118 124.355 121.223 0.022 0.000 2.499 267 L HA -0.032 4.308 4.340 0.000 0.000 0.281 267 L C 0.499 177.374 176.870 0.008 0.000 1.234 267 L CA 0.020 54.869 54.840 0.015 0.000 0.839 267 L CB 0.028 42.102 42.059 0.026 0.000 1.104 267 L HN 0.198 nan 8.230 nan 0.000 0.500 268 K N 0.005 120.400 120.400 -0.007 0.000 2.185 268 K HA 0.265 4.585 4.320 0.000 0.000 0.271 268 K C -0.157 176.427 176.600 -0.027 0.000 1.013 268 K CA -0.670 55.607 56.287 -0.017 0.000 0.943 268 K CB 0.624 33.106 32.500 -0.029 0.000 0.998 268 K HN 0.610 nan 8.250 nan 0.000 0.468 269 T N -0.631 113.912 114.554 -0.019 0.000 2.855 269 T HA 0.117 4.467 4.350 0.000 0.000 0.290 269 T C 1.196 175.850 174.700 -0.077 0.000 0.941 269 T CA -0.681 61.410 62.100 -0.016 0.000 1.030 269 T CB 0.343 69.225 68.868 0.023 0.000 0.935 269 T HN 0.556 nan 8.240 nan 0.000 0.564 270 V N 0.179 119.969 119.914 -0.207 0.000 2.970 270 V HA 0.110 4.230 4.120 0.000 0.000 0.260 270 V C 1.306 177.104 176.094 -0.493 0.000 1.100 270 V CA 0.792 62.850 62.300 -0.404 0.000 1.122 270 V CB -1.291 30.177 31.823 -0.593 0.000 0.721 270 V HN 0.736 nan 8.190 nan 0.000 0.483 271 F N 0.411 120.339 119.950 -0.038 0.000 2.721 271 F HA 0.494 5.021 4.527 -0.000 0.000 0.301 271 F C 1.075 176.861 175.800 -0.024 0.000 1.096 271 F CA -0.120 57.850 58.000 -0.050 0.000 1.308 271 F CB 0.261 39.220 39.000 -0.069 0.000 1.086 271 F HN 0.249 nan 8.300 nan 0.000 0.587 272 Q N -0.019 119.843 119.800 0.104 0.000 2.352 272 Q HA 0.182 4.522 4.340 0.000 0.000 0.270 272 Q C 0.284 176.303 176.000 0.031 0.000 1.006 272 Q CA -0.405 55.438 55.803 0.068 0.000 0.880 272 Q CB 2.464 31.242 28.738 0.067 0.000 1.392 272 Q HN 0.055 nan 8.270 nan 0.000 0.401 273 K N 1.531 121.945 120.400 0.024 0.000 2.020 273 K HA 0.087 4.407 4.320 0.000 0.000 0.206 273 K C -0.241 176.366 176.600 0.012 0.000 1.038 273 K CA 0.665 56.960 56.287 0.013 0.000 0.947 273 K CB 0.352 32.859 32.500 0.012 0.000 0.744 273 K HN 0.500 nan 8.250 nan 0.000 0.442 274 E N 2.411 122.620 120.200 0.014 0.000 2.220 274 E HA -0.007 4.343 4.350 0.000 0.000 0.272 274 E C -0.946 175.661 176.600 0.011 0.000 1.099 274 E CA 0.167 56.574 56.400 0.010 0.000 0.907 274 E CB 0.259 29.965 29.700 0.009 0.000 1.022 274 E HN 0.379 nan 8.360 nan 0.000 0.428 275 N N 1.150 119.855 118.700 0.009 0.000 2.667 275 N HA -0.200 4.540 4.740 0.000 0.000 0.263 275 N C 0.216 175.733 175.510 0.012 0.000 1.038 275 N CA 0.577 53.632 53.050 0.009 0.000 0.749 275 N CB -0.790 37.700 38.487 0.004 0.000 0.892 275 N HN 0.590 nan 8.380 nan 0.000 0.546 276 G N -0.637 108.174 108.800 0.018 0.000 2.528 276 G HA2 0.546 4.506 3.960 0.000 0.000 0.289 276 G HA3 0.546 4.506 3.960 0.000 0.000 0.289 276 G C 0.937 175.855 174.900 0.031 0.000 1.192 276 G CA 0.133 45.250 45.100 0.029 0.000 0.921 276 G HN 0.373 nan 8.290 nan 0.000 0.512 277 T N -3.761 110.819 114.554 0.043 0.000 3.098 277 T HA 0.135 4.485 4.350 0.000 0.000 0.256 277 T C 0.505 175.257 174.700 0.087 0.000 0.921 277 T CA 0.056 62.186 62.100 0.050 0.000 0.916 277 T CB -0.005 68.881 68.868 0.030 0.000 1.246 277 T HN 0.301 nan 8.240 nan 0.000 0.511 278 V N 4.320 124.307 119.914 0.122 0.000 2.455 278 V HA 0.548 4.668 4.120 0.000 0.000 0.273 278 V C 0.812 177.038 176.094 0.219 0.000 1.045 278 V CA -0.013 62.418 62.300 0.219 0.000 0.976 278 V CB 0.468 32.464 31.823 0.289 0.000 0.993 278 V HN 0.791 nan 8.190 nan 0.000 0.475 279 T N 1.948 116.623 114.554 0.200 0.000 2.927 279 T HA 0.678 5.028 4.350 0.000 0.000 0.286 279 T C 1.187 175.986 174.700 0.164 0.000 1.040 279 T CA -0.084 62.089 62.100 0.121 0.000 1.010 279 T CB 1.972 70.896 68.868 0.093 0.000 1.177 279 T HN 0.614 nan 8.240 nan 0.000 0.546 280 A N 0.584 123.453 122.820 0.082 0.000 1.940 280 A HA 0.152 4.472 4.320 0.000 0.000 0.219 280 A C 2.535 180.219 177.584 0.167 0.000 1.176 280 A CA 2.144 54.245 52.037 0.107 0.000 0.631 280 A CB -1.544 17.484 19.000 0.048 0.000 0.814 280 A HN 1.294 nan 8.150 nan 0.000 0.446 281 A N 0.996 123.916 122.820 0.165 0.000 1.930 281 A HA -0.146 4.174 4.320 0.000 0.000 0.217 281 A C 1.653 179.415 177.584 0.296 0.000 1.175 281 A CA 1.802 53.974 52.037 0.224 0.000 0.627 281 A CB -0.554 18.547 19.000 0.168 0.000 0.815 281 A HN 0.773 nan 8.150 nan 0.000 0.443 282 N N -0.752 118.101 118.700 0.256 0.000 2.236 282 N HA 0.409 5.149 4.740 0.000 0.000 0.196 282 N C 0.143 175.822 175.510 0.282 0.000 1.114 282 N CA 0.568 53.780 53.050 0.270 0.000 0.859 282 N CB -0.032 38.596 38.487 0.235 0.000 0.982 282 N HN 0.373 nan 8.380 nan 0.000 0.493 283 A N 0.231 123.224 122.820 0.289 0.000 2.281 283 A HA 0.693 5.013 4.320 0.000 0.000 0.329 283 A C 0.367 177.987 177.584 0.059 0.000 1.122 283 A CA -0.514 51.665 52.037 0.237 0.000 0.850 283 A CB 0.517 19.784 19.000 0.444 0.000 1.207 283 A HN 0.387 nan 8.150 nan 0.000 0.495 284 S N 0.219 115.827 115.700 -0.152 0.000 2.589 284 S HA 0.470 4.940 4.470 0.000 0.000 0.265 284 S C 0.496 175.097 174.600 0.001 0.000 1.342 284 S CA 0.284 58.434 58.200 -0.083 0.000 1.005 284 S CB 0.277 63.394 63.200 -0.138 0.000 0.909 284 S HN 1.265 nan 8.310 nan 0.000 0.555 285 T N -0.697 113.882 114.554 0.042 0.000 2.922 285 T HA 0.627 4.977 4.350 0.000 0.000 0.281 285 T C -0.063 174.637 174.700 0.001 0.000 1.005 285 T CA -1.171 60.955 62.100 0.043 0.000 0.982 285 T CB 0.208 69.121 68.868 0.076 0.000 1.158 285 T HN 0.577 nan 8.240 nan 0.000 0.566 286 L N 1.551 122.733 121.223 -0.068 0.000 2.292 286 L HA 0.591 4.931 4.340 0.000 0.000 0.284 286 L C -0.220 176.656 176.870 0.010 0.000 1.065 286 L CA -0.714 54.034 54.840 -0.154 0.000 0.806 286 L CB 0.559 42.294 42.059 -0.539 0.000 1.175 286 L HN 0.744 nan 8.230 nan 0.000 0.431 287 N N 0.589 119.309 118.700 0.034 0.000 2.825 287 N HA 0.469 5.209 4.740 0.000 0.000 0.253 287 N C -1.902 173.652 175.510 0.073 0.000 1.426 287 N CA -0.888 52.215 53.050 0.088 0.000 0.851 287 N CB 1.756 40.282 38.487 0.065 0.000 1.470 287 N HN 0.422 nan 8.380 nan 0.000 0.517 288 D N -0.359 120.082 120.400 0.068 0.000 2.498 288 D HA 0.748 5.388 4.640 0.000 0.000 0.247 288 D C -0.234 176.085 176.300 0.033 0.000 1.070 288 D CA -0.286 53.741 54.000 0.046 0.000 0.842 288 D CB 1.854 42.679 40.800 0.042 0.000 1.361 288 D HN 0.665 nan 8.370 nan 0.000 0.484 289 G N -0.652 108.163 108.800 0.026 0.000 2.338 289 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 289 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 289 G C -1.970 172.946 174.900 0.026 0.000 1.461 289 G CA -0.356 44.761 45.100 0.027 0.000 0.817 289 G HN 0.603 nan 8.290 nan 0.000 0.556 290 A N -1.016 121.822 122.820 0.030 0.000 2.539 290 A HA 1.097 5.417 4.320 0.000 0.000 0.296 290 A C -0.259 177.348 177.584 0.039 0.000 1.073 290 A CA 0.161 52.217 52.037 0.031 0.000 0.700 290 A CB 1.655 20.672 19.000 0.028 0.000 1.296 290 A HN 2.533 nan 8.150 nan 0.000 0.405 291 A N 0.021 122.866 122.820 0.042 0.000 2.435 291 A HA 0.983 5.303 4.320 0.000 0.000 0.304 291 A C -0.400 177.212 177.584 0.047 0.000 1.064 291 A CA -0.010 52.057 52.037 0.050 0.000 0.727 291 A CB 1.538 20.572 19.000 0.057 0.000 1.284 291 A HN 2.577 nan 8.150 nan 0.000 0.415 292 A N 1.007 123.858 122.820 0.051 0.000 2.520 292 A HA 0.749 5.069 4.320 0.000 0.000 0.298 292 A C -1.749 175.861 177.584 0.044 0.000 1.051 292 A CA -0.358 51.704 52.037 0.042 0.000 0.690 292 A CB 1.031 20.052 19.000 0.035 0.000 1.281 292 A HN 0.870 nan 8.150 nan 0.000 0.402 293 L N 1.399 122.640 121.223 0.030 0.000 2.365 293 L HA 0.584 4.924 4.340 0.000 0.000 0.273 293 L C -0.299 176.573 176.870 0.004 0.000 1.000 293 L CA -0.567 54.286 54.840 0.020 0.000 0.819 293 L CB 2.039 44.106 42.059 0.013 0.000 1.284 293 L HN 0.437 nan 8.230 nan 0.000 0.418 294 V N 4.492 124.407 119.914 0.001 0.000 2.385 294 V HA 0.400 4.520 4.120 0.000 0.000 0.269 294 V C 0.048 176.132 176.094 -0.017 0.000 1.043 294 V CA -0.389 61.905 62.300 -0.010 0.000 0.906 294 V CB 0.973 32.793 31.823 -0.006 0.000 0.995 294 V HN 0.469 nan 8.190 nan 0.000 0.467 295 L N 6.972 128.181 121.223 -0.025 0.000 2.334 295 L HA 0.801 5.141 4.340 0.000 0.000 0.276 295 L C -0.136 176.720 176.870 -0.024 0.000 1.014 295 L CA -0.462 54.364 54.840 -0.023 0.000 0.815 295 L CB 1.675 43.718 42.059 -0.026 0.000 1.268 295 L HN 0.710 nan 8.230 nan 0.000 0.428 296 M N -0.041 119.549 119.600 -0.017 0.000 2.683 296 M HA 0.540 5.020 4.480 0.000 0.000 0.274 296 M C -0.386 175.908 176.300 -0.009 0.000 1.272 296 M CA -0.806 54.485 55.300 -0.015 0.000 0.833 296 M CB 2.087 34.678 32.600 -0.015 0.000 1.708 296 M HN 0.491 nan 8.290 nan 0.000 0.463 297 T N -0.680 113.870 114.554 -0.008 0.000 2.860 297 T HA 0.513 4.863 4.350 0.000 0.000 0.299 297 T C 1.181 175.876 174.700 -0.007 0.000 1.045 297 T CA -0.052 62.045 62.100 -0.005 0.000 1.071 297 T CB 1.108 69.973 68.868 -0.005 0.000 0.985 297 T HN 0.839 nan 8.240 nan 0.000 0.537 298 A N 1.503 124.319 122.820 -0.007 0.000 1.908 298 A HA -0.126 4.194 4.320 0.000 0.000 0.218 298 A C 2.045 179.624 177.584 -0.009 0.000 1.181 298 A CA 1.868 53.900 52.037 -0.009 0.000 0.627 298 A CB -1.054 17.941 19.000 -0.009 0.000 0.818 298 A HN 0.912 nan 8.150 nan 0.000 0.445 299 D N -0.052 120.344 120.400 -0.007 0.000 2.123 299 D HA -0.075 4.565 4.640 0.000 0.000 0.196 299 D C 2.238 178.534 176.300 -0.006 0.000 0.992 299 D CA 1.637 55.633 54.000 -0.006 0.000 0.833 299 D CB -0.441 40.357 40.800 -0.004 0.000 0.954 299 D HN 0.439 nan 8.370 nan 0.000 0.455 300 A N 0.839 123.655 122.820 -0.006 0.000 1.898 300 A HA -0.003 4.317 4.320 0.000 0.000 0.216 300 A C 2.302 179.881 177.584 -0.008 0.000 1.181 300 A CA 2.089 54.122 52.037 -0.007 0.000 0.620 300 A CB -0.714 18.282 19.000 -0.008 0.000 0.819 300 A HN 0.227 nan 8.150 nan 0.000 0.442 301 A N -0.075 122.739 122.820 -0.010 0.000 1.908 301 A HA -0.185 4.135 4.320 0.000 0.000 0.218 301 A C 2.116 179.694 177.584 -0.010 0.000 1.181 301 A CA 1.889 53.920 52.037 -0.011 0.000 0.627 301 A CB -0.421 18.571 19.000 -0.014 0.000 0.818 301 A HN 0.559 nan 8.150 nan 0.000 0.445 302 K N -0.898 119.496 120.400 -0.009 0.000 2.002 302 K HA -0.159 4.161 4.320 0.000 0.000 0.209 302 K C 2.403 178.999 176.600 -0.007 0.000 1.048 302 K CA 1.501 57.783 56.287 -0.008 0.000 0.930 302 K CB -0.246 32.249 32.500 -0.008 0.000 0.714 302 K HN 0.468 nan 8.250 nan 0.000 0.438 303 R N 0.762 121.258 120.500 -0.006 0.000 2.103 303 R HA -0.163 4.177 4.340 0.000 0.000 0.242 303 R C 1.634 177.932 176.300 -0.004 0.000 1.142 303 R CA 1.377 57.474 56.100 -0.004 0.000 0.960 303 R CB -0.091 30.207 30.300 -0.004 0.000 0.858 303 R HN 0.051 nan 8.270 nan 0.000 0.439 304 L N 1.653 122.873 121.223 -0.005 0.000 2.591 304 L HA 0.078 4.419 4.340 0.000 0.000 0.228 304 L C 0.391 177.258 176.870 -0.005 0.000 1.133 304 L CA 0.777 55.614 54.840 -0.005 0.000 0.880 304 L CB -1.155 40.901 42.059 -0.005 0.000 1.033 304 L HN 0.370 nan 8.230 nan 0.000 0.450 305 N N 0.543 119.240 118.700 -0.006 0.000 2.725 305 N HA -0.176 4.564 4.740 0.000 0.000 0.251 305 N C -0.248 175.258 175.510 -0.006 0.000 1.031 305 N CA 0.629 53.675 53.050 -0.006 0.000 0.720 305 N CB -0.412 38.072 38.487 -0.005 0.000 0.930 305 N HN 0.190 nan 8.380 nan 0.000 0.543 306 V N -1.907 118.002 119.914 -0.008 0.000 2.667 306 V HA 0.597 4.717 4.120 0.000 0.000 0.308 306 V C 0.660 176.746 176.094 -0.013 0.000 1.048 306 V CA -0.547 61.748 62.300 -0.009 0.000 0.928 306 V CB 1.903 33.722 31.823 -0.008 0.000 1.004 306 V HN 0.077 nan 8.190 nan 0.000 0.444 307 T N 6.503 121.049 114.554 -0.014 0.000 2.723 307 T HA 0.422 4.772 4.350 0.000 0.000 0.297 307 T C -2.240 172.444 174.700 -0.026 0.000 0.925 307 T CA -0.417 61.672 62.100 -0.020 0.000 1.030 307 T CB 0.685 69.541 68.868 -0.019 0.000 0.905 307 T HN 0.822 nan 8.240 nan 0.000 0.502 308 P HA 0.208 nan 4.420 nan 0.000 0.275 308 P C 0.296 177.565 177.300 -0.052 0.000 1.228 308 P CA -0.528 62.549 63.100 -0.038 0.000 0.786 308 P CB 1.008 32.688 31.700 -0.033 0.000 0.927 309 L N 1.488 122.670 121.223 -0.068 0.000 2.168 309 L HA 0.285 4.625 4.340 0.000 0.000 0.203 309 L C 1.256 178.067 176.870 -0.097 0.000 1.078 309 L CA 1.416 56.198 54.840 -0.096 0.000 0.780 309 L CB -1.054 40.917 42.059 -0.147 0.000 0.939 309 L HN 0.563 nan 8.230 nan 0.000 0.451 310 A N -1.353 121.417 122.820 -0.083 0.000 2.609 310 A HA 0.675 4.995 4.320 0.000 0.000 0.291 310 A C -0.792 176.764 177.584 -0.046 0.000 1.096 310 A CA -0.628 51.365 52.037 -0.074 0.000 0.684 310 A CB 1.250 20.201 19.000 -0.081 0.000 1.282 310 A HN -0.001 nan 8.150 nan 0.000 0.412 311 R N 0.860 121.338 120.500 -0.036 0.000 2.460 311 R HA 0.661 5.001 4.340 0.000 0.000 0.303 311 R C -1.271 175.042 176.300 0.021 0.000 0.968 311 R CA -0.617 55.478 56.100 -0.009 0.000 0.889 311 R CB 0.794 31.087 30.300 -0.012 0.000 1.123 311 R HN 0.665 nan 8.270 nan 0.000 0.455 312 I N 5.729 126.327 120.570 0.047 0.000 2.322 312 I HA 0.061 4.231 4.170 0.000 0.000 0.292 312 I C 0.912 177.081 176.117 0.087 0.000 1.060 312 I CA -0.340 61.017 61.300 0.095 0.000 1.309 312 I CB 1.577 39.665 38.000 0.147 0.000 1.415 312 I HN 0.565 nan 8.210 nan 0.000 0.492 313 V N 5.978 125.936 119.914 0.073 0.000 2.436 313 V HA 0.246 4.366 4.120 0.000 0.000 0.240 313 V C 0.849 176.904 176.094 -0.064 0.000 1.040 313 V CA 1.077 63.392 62.300 0.026 0.000 1.052 313 V CB -0.006 31.858 31.823 0.067 0.000 0.707 313 V HN 0.857 nan 8.190 nan 0.000 0.469 314 A N -0.196 122.583 122.820 -0.068 0.000 2.599 314 A HA 0.832 5.152 4.320 0.000 0.000 0.290 314 A C -1.619 175.912 177.584 -0.088 0.000 1.101 314 A CA -0.459 51.430 52.037 -0.247 0.000 0.674 314 A CB 1.610 20.498 19.000 -0.186 0.000 1.277 314 A HN 0.481 nan 8.150 nan 0.000 0.419 315 F N -2.915 117.039 119.950 0.006 0.000 2.741 315 F HA 0.922 5.449 4.527 0.000 0.000 0.311 315 F C -0.390 175.422 175.800 0.021 0.000 1.149 315 F CA -0.669 57.340 58.000 0.015 0.000 0.930 315 F CB 1.188 40.201 39.000 0.022 0.000 1.312 315 F HN 1.521 nan 8.300 nan 0.000 0.450 316 A N 0.477 123.470 122.820 0.290 0.000 2.612 316 A HA 0.684 5.004 4.320 0.000 0.000 0.293 316 A C -2.229 175.455 177.584 0.166 0.000 1.075 316 A CA -0.788 51.362 52.037 0.188 0.000 0.680 316 A CB 1.706 20.770 19.000 0.106 0.000 1.279 316 A HN 0.752 nan 8.150 nan 0.000 0.411 317 D N 0.532 121.011 120.400 0.132 0.000 2.362 317 D HA 0.646 5.286 4.640 0.000 0.000 0.247 317 D C -0.286 176.069 176.300 0.091 0.000 1.050 317 D CA 0.116 54.178 54.000 0.103 0.000 0.839 317 D CB 2.183 43.033 40.800 0.083 0.000 1.283 317 D HN 0.839 nan 8.370 nan 0.000 0.477 318 A N 0.711 123.591 122.820 0.099 0.000 2.413 318 A HA 0.873 5.193 4.320 0.000 0.000 0.307 318 A C -1.195 176.439 177.584 0.083 0.000 1.087 318 A CA -0.611 51.484 52.037 0.096 0.000 0.750 318 A CB 1.929 21.023 19.000 0.156 0.000 1.296 318 A HN 0.589 nan 8.150 nan 0.000 0.423 319 A N 0.293 123.142 122.820 0.049 0.000 2.515 319 A HA 0.835 5.155 4.320 0.000 0.000 0.298 319 A C -0.340 177.247 177.584 0.004 0.000 1.059 319 A CA 0.046 52.108 52.037 0.040 0.000 0.698 319 A CB 1.199 20.211 19.000 0.019 0.000 1.289 319 A HN 2.335 nan 8.150 nan 0.000 0.404 320 V N -1.359 118.569 119.914 0.025 0.000 3.084 320 V HA 0.816 4.936 4.120 0.000 0.000 0.311 320 V C -0.070 176.022 176.094 -0.004 0.000 1.311 320 V CA -0.958 61.337 62.300 -0.008 0.000 1.062 320 V CB 0.851 32.694 31.823 0.034 0.000 1.113 320 V HN 0.887 nan 8.190 nan 0.000 0.468 321 E N 1.733 121.923 120.200 -0.016 0.000 2.608 321 E HA 0.152 4.502 4.350 0.000 0.000 0.259 321 E C -1.950 174.668 176.600 0.029 0.000 0.951 321 E CA -0.891 55.498 56.400 -0.019 0.000 0.945 321 E CB 1.013 30.702 29.700 -0.017 0.000 0.916 321 E HN 0.540 nan 8.360 nan 0.000 0.477 322 P HA -0.197 nan 4.420 nan 0.000 0.216 322 P C 1.338 178.767 177.300 0.216 0.000 1.154 322 P CA 1.085 64.264 63.100 0.130 0.000 0.865 322 P CB 0.039 31.823 31.700 0.141 0.000 0.789 323 I N -0.775 119.871 120.570 0.127 0.000 2.567 323 I HA -0.168 4.002 4.170 0.000 0.000 0.257 323 I C 0.458 176.551 176.117 -0.040 0.000 1.184 323 I CA 1.544 62.891 61.300 0.078 0.000 1.451 323 I CB -0.063 37.954 38.000 0.028 0.000 1.089 323 I HN -0.135 nan 8.210 nan 0.000 0.441 324 D N 0.420 120.813 120.400 -0.012 0.000 2.395 324 D HA -0.012 4.628 4.640 0.000 0.000 0.226 324 D C 1.628 177.894 176.300 -0.056 0.000 1.146 324 D CA 0.013 53.968 54.000 -0.076 0.000 0.830 324 D CB -0.069 40.726 40.800 -0.008 0.000 0.958 324 D HN 0.446 nan 8.370 nan 0.000 0.501 325 F N 1.016 120.987 119.950 0.035 0.000 2.192 325 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 325 F C -1.107 174.724 175.800 0.051 0.000 1.079 325 F CA 0.468 58.499 58.000 0.052 0.000 1.303 325 F CB -1.991 37.044 39.000 0.059 0.000 1.024 325 F HN -0.049 nan 8.300 nan 0.000 0.494 326 P HA -0.161 nan 4.420 nan 0.000 0.219 326 P C 1.705 178.956 177.300 -0.082 0.000 1.146 326 P CA 2.129 65.071 63.100 -0.264 0.000 0.808 326 P CB -0.338 31.107 31.700 -0.425 0.000 0.779 327 I N -5.774 114.758 120.570 -0.064 0.000 3.860 327 I HA 0.284 4.454 4.170 0.000 0.000 0.319 327 I C 1.879 178.019 176.117 0.039 0.000 1.279 327 I CA 0.251 61.524 61.300 -0.044 0.000 1.220 327 I CB -0.660 37.315 38.000 -0.042 0.000 1.027 327 I HN -0.244 nan 8.210 nan 0.000 0.428 328 A N 2.747 125.657 122.820 0.151 0.000 1.917 328 A HA -0.087 4.233 4.320 0.000 0.000 0.219 328 A C 0.164 177.847 177.584 0.165 0.000 1.182 328 A CA 1.964 54.139 52.037 0.230 0.000 0.633 328 A CB -1.998 17.132 19.000 0.216 0.000 0.819 328 A HN 0.409 nan 8.150 nan 0.000 0.448 329 P HA -0.074 nan 4.420 nan 0.000 0.222 329 P C 1.514 178.834 177.300 0.032 0.000 1.147 329 P CA 0.984 64.136 63.100 0.087 0.000 0.790 329 P CB -0.133 31.616 31.700 0.081 0.000 0.780 330 V N -1.380 118.477 119.914 -0.094 0.000 2.261 330 V HA -0.271 3.849 4.120 0.000 0.000 0.246 330 V C 2.113 178.084 176.094 -0.205 0.000 1.047 330 V CA 1.911 64.069 62.300 -0.237 0.000 1.015 330 V CB -1.503 30.021 31.823 -0.498 0.000 0.642 330 V HN 0.043 nan 8.190 nan 0.000 0.446 331 Y N 0.710 121.035 120.300 0.041 0.000 2.242 331 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 331 Y C 2.525 178.457 175.900 0.054 0.000 1.137 331 Y CA 1.081 59.205 58.100 0.040 0.000 1.181 331 Y CB -1.161 37.316 38.460 0.029 0.000 0.989 331 Y HN 0.179 nan 8.280 nan 0.000 0.527 332 A N 0.195 123.133 122.820 0.197 0.000 1.898 332 A HA -0.095 4.225 4.320 0.000 0.000 0.216 332 A C 2.476 180.138 177.584 0.131 0.000 1.181 332 A CA 1.809 53.937 52.037 0.152 0.000 0.620 332 A CB -1.232 17.853 19.000 0.141 0.000 0.819 332 A HN 0.391 nan 8.150 nan 0.000 0.442 333 A N -0.488 122.414 122.820 0.137 0.000 1.902 333 A HA -0.072 4.248 4.320 0.000 0.000 0.217 333 A C 2.436 180.099 177.584 0.132 0.000 1.181 333 A CA 2.081 54.216 52.037 0.163 0.000 0.623 333 A CB -0.883 18.290 19.000 0.287 0.000 0.818 333 A HN 0.454 nan 8.150 nan 0.000 0.443 334 S N -0.390 115.378 115.700 0.113 0.000 2.382 334 S HA -0.173 4.298 4.470 0.000 0.000 0.228 334 S C 1.992 176.639 174.600 0.079 0.000 1.027 334 S CA 1.808 60.064 58.200 0.093 0.000 0.991 334 S CB -0.415 62.838 63.200 0.089 0.000 0.823 334 S HN 0.577 nan 8.310 nan 0.000 0.469 335 M N 0.573 120.227 119.600 0.090 0.000 2.117 335 M HA -0.096 4.384 4.480 0.000 0.000 0.262 335 M C 2.118 178.436 176.300 0.029 0.000 1.065 335 M CA 1.187 56.525 55.300 0.062 0.000 1.114 335 M CB -0.549 32.095 32.600 0.074 0.000 1.361 335 M HN 0.153 nan 8.290 nan 0.000 0.408 336 V N 0.545 120.478 119.914 0.032 0.000 2.307 336 V HA -0.239 3.881 4.120 0.000 0.000 0.245 336 V C 2.255 178.325 176.094 -0.039 0.000 1.045 336 V CA 1.573 63.870 62.300 -0.006 0.000 1.024 336 V CB -0.572 31.257 31.823 0.010 0.000 0.651 336 V HN 0.447 nan 8.190 nan 0.000 0.449 337 L N -0.089 121.121 121.223 -0.022 0.000 2.017 337 L HA -0.230 4.110 4.340 0.000 0.000 0.208 337 L C 2.602 179.447 176.870 -0.042 0.000 1.073 337 L CA 2.077 56.890 54.840 -0.046 0.000 0.745 337 L CB -0.644 41.417 42.059 0.004 0.000 0.894 337 L HN 0.315 nan 8.230 nan 0.000 0.432 338 K N 0.177 120.569 120.400 -0.013 0.000 2.097 338 K HA -0.253 4.067 4.320 0.000 0.000 0.206 338 K C 1.785 178.367 176.600 -0.029 0.000 1.049 338 K CA 1.942 58.221 56.287 -0.013 0.000 0.933 338 K CB -0.055 32.449 32.500 0.007 0.000 0.717 338 K HN 0.211 nan 8.250 nan 0.000 0.442 339 D N -0.118 120.260 120.400 -0.037 0.000 2.117 339 D HA -0.121 4.519 4.640 0.000 0.000 0.198 339 D C 1.541 177.800 176.300 -0.068 0.000 0.982 339 D CA 1.170 55.139 54.000 -0.052 0.000 0.828 339 D CB 0.204 40.967 40.800 -0.063 0.000 0.967 339 D HN 0.067 nan 8.370 nan 0.000 0.464 340 V N -0.472 119.391 119.914 -0.085 0.000 3.541 340 V HA 0.246 4.366 4.120 0.000 0.000 0.267 340 V C 1.712 177.750 176.094 -0.094 0.000 1.213 340 V CA 0.661 62.901 62.300 -0.101 0.000 1.149 340 V CB -0.450 31.287 31.823 -0.144 0.000 0.822 340 V HN 0.486 nan 8.190 nan 0.000 0.462 341 G N 0.854 109.608 108.800 -0.078 0.000 2.198 341 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 341 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 341 G C -0.060 174.790 174.900 -0.084 0.000 1.042 341 G CA 0.401 45.462 45.100 -0.064 0.000 0.791 341 G HN 0.448 nan 8.290 nan 0.000 0.502 342 L N -1.075 120.076 121.223 -0.120 0.000 2.358 342 L HA 0.642 4.982 4.340 0.000 0.000 0.268 342 L C 0.791 177.612 176.870 -0.082 0.000 1.032 342 L CA -0.952 53.798 54.840 -0.150 0.000 0.805 342 L CB 1.333 43.210 42.059 -0.302 0.000 1.253 342 L HN 0.038 nan 8.230 nan 0.000 0.452 343 K N 0.257 120.622 120.400 -0.058 0.000 2.156 343 K HA 0.234 4.554 4.320 0.000 0.000 0.250 343 K C 0.647 177.272 176.600 0.041 0.000 0.955 343 K CA -0.747 55.540 56.287 -0.000 0.000 0.855 343 K CB 1.914 34.421 32.500 0.011 0.000 1.101 343 K HN 0.449 nan 8.250 nan 0.000 0.434 344 K N 0.686 121.154 120.400 0.113 0.000 2.113 344 K HA -0.241 4.079 4.320 0.000 0.000 0.208 344 K C 0.747 177.508 176.600 0.269 0.000 1.047 344 K CA 1.782 58.229 56.287 0.267 0.000 0.928 344 K CB -0.037 32.609 32.500 0.243 0.000 0.716 344 K HN 0.434 nan 8.250 nan 0.000 0.446 345 E N 1.353 121.641 120.200 0.148 0.000 2.268 345 E HA -0.119 4.231 4.350 0.000 0.000 0.195 345 E C 1.238 177.903 176.600 0.109 0.000 0.995 345 E CA 1.162 57.638 56.400 0.127 0.000 0.836 345 E CB -0.068 29.677 29.700 0.076 0.000 0.763 345 E HN 0.370 nan 8.360 nan 0.000 0.491 346 D N -0.002 120.440 120.400 0.069 0.000 2.363 346 D HA -0.046 4.594 4.640 0.000 0.000 0.220 346 D C 0.042 176.375 176.300 0.054 0.000 0.994 346 D CA 0.402 54.430 54.000 0.047 0.000 0.890 346 D CB 0.243 41.024 40.800 -0.030 0.000 0.906 346 D HN 0.132 nan 8.370 nan 0.000 0.530 347 I N 1.297 121.876 120.570 0.016 0.000 2.337 347 I HA 0.111 4.281 4.170 0.000 0.000 0.291 347 I C 1.453 177.558 176.117 -0.020 0.000 1.046 347 I CA -0.623 60.601 61.300 -0.127 0.000 1.324 347 I CB 0.791 38.427 38.000 -0.607 0.000 1.409 347 I HN -0.198 nan 8.210 nan 0.000 0.494 348 A N 6.983 129.795 122.820 -0.014 0.000 1.929 348 A HA 0.058 4.378 4.320 0.000 0.000 0.216 348 A C 1.054 178.658 177.584 0.034 0.000 1.176 348 A CA 0.942 52.992 52.037 0.021 0.000 0.628 348 A CB 0.168 19.167 19.000 -0.002 0.000 0.816 348 A HN 0.692 nan 8.150 nan 0.000 0.444 349 M N -1.144 118.429 119.600 -0.043 0.000 2.271 349 M HA 0.467 4.947 4.480 0.000 0.000 0.285 349 M C -2.387 173.882 176.300 -0.052 0.000 1.059 349 M CA -0.479 54.838 55.300 0.028 0.000 0.940 349 M CB 1.481 34.082 32.600 0.002 0.000 1.636 349 M HN 0.305 nan 8.290 nan 0.000 0.460 350 W N 3.202 124.532 121.300 0.050 0.000 2.520 350 W HA 0.462 5.122 4.660 0.000 0.000 0.323 350 W C -0.216 176.346 176.519 0.072 0.000 1.062 350 W CA -0.278 57.100 57.345 0.055 0.000 1.215 350 W CB 1.120 30.608 29.460 0.046 0.000 1.340 350 W HN 0.373 nan 8.180 nan 0.000 0.516 351 E N 2.948 123.316 120.200 0.279 0.000 2.183 351 E HA 0.264 4.614 4.350 0.000 0.000 0.250 351 E C -1.140 175.583 176.600 0.204 0.000 0.901 351 E CA -0.559 55.972 56.400 0.218 0.000 0.741 351 E CB 1.513 31.317 29.700 0.173 0.000 1.182 351 E HN 0.150 nan 8.360 nan 0.000 0.425 352 V N 3.483 123.513 119.914 0.192 0.000 2.333 352 V HA 0.123 4.243 4.120 0.000 0.000 0.274 352 V C 0.496 176.635 176.094 0.074 0.000 1.028 352 V CA -0.958 61.422 62.300 0.133 0.000 0.851 352 V CB 0.916 32.793 31.823 0.091 0.000 1.000 352 V HN 0.463 nan 8.190 nan 0.000 0.456 353 N N 3.883 122.611 118.700 0.047 0.000 2.412 353 N HA -0.043 4.697 4.740 0.000 0.000 0.258 353 N C 0.551 176.027 175.510 -0.057 0.000 1.236 353 N CA 0.380 53.418 53.050 -0.021 0.000 0.882 353 N CB 0.504 38.952 38.487 -0.064 0.000 1.066 353 N HN 0.684 nan 8.380 nan 0.000 0.465 354 E N 2.959 123.109 120.200 -0.083 0.000 2.392 354 E HA 0.088 4.438 4.350 0.000 0.000 0.307 354 E C 0.838 177.339 176.600 -0.166 0.000 1.505 354 E CA -0.336 56.028 56.400 -0.060 0.000 1.716 354 E CB -0.099 29.623 29.700 0.036 0.000 1.450 354 E HN 0.675 nan 8.360 nan 0.000 0.484 355 A N 1.325 124.029 122.820 -0.194 0.000 1.903 355 A HA -0.151 4.169 4.320 0.000 0.000 0.219 355 A C 0.483 177.722 177.584 -0.576 0.000 1.191 355 A CA 1.377 53.221 52.037 -0.321 0.000 0.638 355 A CB -0.060 18.950 19.000 0.017 0.000 0.823 355 A HN 0.349 nan 8.150 nan 0.000 0.451 356 F N -3.450 116.524 119.950 0.040 0.000 2.601 356 F HA 0.401 4.928 4.527 0.000 0.000 0.309 356 F C 1.287 177.077 175.800 -0.017 0.000 1.089 356 F CA -0.343 57.687 58.000 0.049 0.000 0.940 356 F CB 1.608 40.637 39.000 0.049 0.000 1.273 356 F HN -0.102 nan 8.300 nan 0.000 0.450 357 S N 1.421 117.232 115.700 0.185 0.000 2.380 357 S HA -0.177 4.293 4.470 0.000 0.000 0.229 357 S C 2.127 176.652 174.600 -0.124 0.000 1.043 357 S CA 1.237 59.450 58.200 0.021 0.000 1.038 357 S CB -0.254 63.073 63.200 0.211 0.000 0.872 357 S HN 0.658 nan 8.310 nan 0.000 0.456 358 L N 2.071 123.306 121.223 0.021 0.000 2.021 358 L HA -0.162 4.178 4.340 0.000 0.000 0.215 358 L C 2.152 178.968 176.870 -0.091 0.000 1.074 358 L CA 2.033 56.849 54.840 -0.040 0.000 0.760 358 L CB -1.227 40.809 42.059 -0.039 0.000 0.889 358 L HN 0.226 nan 8.230 nan 0.000 0.433 359 V N -0.289 119.610 119.914 -0.025 0.000 2.295 359 V HA -0.279 3.841 4.120 0.000 0.000 0.246 359 V C 2.775 178.791 176.094 -0.129 0.000 1.049 359 V CA 1.671 63.947 62.300 -0.040 0.000 1.024 359 V CB -0.535 31.340 31.823 0.087 0.000 0.648 359 V HN 0.357 nan 8.190 nan 0.000 0.447 360 V N -0.170 119.606 119.914 -0.230 0.000 2.287 360 V HA -0.279 3.841 4.120 0.000 0.000 0.248 360 V C 2.311 178.214 176.094 -0.319 0.000 1.053 360 V CA 2.059 64.161 62.300 -0.330 0.000 1.027 360 V CB -0.669 30.781 31.823 -0.622 0.000 0.646 360 V HN 0.439 nan 8.190 nan 0.000 0.447 361 L N 0.177 121.191 121.223 -0.349 0.000 2.046 361 L HA -0.153 4.187 4.340 0.000 0.000 0.208 361 L C 2.779 179.554 176.870 -0.159 0.000 1.077 361 L CA 1.579 56.289 54.840 -0.217 0.000 0.747 361 L CB -0.863 41.099 42.059 -0.163 0.000 0.896 361 L HN 0.355 nan 8.230 nan 0.000 0.432 362 A N 0.065 122.794 122.820 -0.151 0.000 1.908 362 A HA -0.232 4.088 4.320 0.000 0.000 0.218 362 A C 2.118 179.611 177.584 -0.151 0.000 1.181 362 A CA 1.976 53.931 52.037 -0.136 0.000 0.627 362 A CB -0.674 18.247 19.000 -0.132 0.000 0.818 362 A HN 0.487 nan 8.150 nan 0.000 0.445 363 N N -0.247 118.356 118.700 -0.162 0.000 2.106 363 N HA -0.091 4.649 4.740 0.000 0.000 0.188 363 N C 1.795 177.170 175.510 -0.225 0.000 1.029 363 N CA 1.619 54.560 53.050 -0.182 0.000 0.848 363 N CB -0.276 38.119 38.487 -0.153 0.000 1.007 363 N HN 0.525 nan 8.380 nan 0.000 0.423 364 I N 1.602 122.042 120.570 -0.217 0.000 2.208 364 I HA -0.287 3.883 4.170 0.000 0.000 0.245 364 I C 2.579 178.587 176.117 -0.181 0.000 1.097 364 I CA 1.189 62.356 61.300 -0.222 0.000 1.363 364 I CB -0.200 37.703 38.000 -0.162 0.000 1.051 364 I HN 0.124 nan 8.210 nan 0.000 0.413 365 K N 0.947 121.259 120.400 -0.146 0.000 2.032 365 K HA -0.190 4.130 4.320 0.000 0.000 0.209 365 K C 2.193 178.719 176.600 -0.124 0.000 1.048 365 K CA 1.723 57.940 56.287 -0.117 0.000 0.927 365 K CB -0.049 32.391 32.500 -0.099 0.000 0.712 365 K HN 0.186 nan 8.250 nan 0.000 0.441 366 M N 0.119 119.631 119.600 -0.147 0.000 2.236 366 M HA -0.056 4.424 4.480 0.000 0.000 0.266 366 M C 1.870 178.076 176.300 -0.156 0.000 1.070 366 M CA 1.131 56.341 55.300 -0.149 0.000 1.137 366 M CB 0.117 32.605 32.600 -0.186 0.000 1.378 366 M HN 0.122 nan 8.290 nan 0.000 0.426 367 L N -0.260 120.846 121.223 -0.196 0.000 2.418 367 L HA 0.001 4.341 4.340 0.000 0.000 0.218 367 L C 0.078 176.839 176.870 -0.182 0.000 1.125 367 L CA 0.248 54.964 54.840 -0.207 0.000 0.835 367 L CB -0.266 41.591 42.059 -0.337 0.000 0.953 367 L HN 0.310 nan 8.230 nan 0.000 0.454 368 E N 1.144 121.241 120.200 -0.171 0.000 2.271 368 E HA -0.219 4.131 4.350 0.000 0.000 0.223 368 E C -0.272 176.241 176.600 -0.145 0.000 1.223 368 E CA 0.323 56.646 56.400 -0.129 0.000 0.704 368 E CB -1.717 27.935 29.700 -0.081 0.000 1.194 368 E HN 0.602 nan 8.360 nan 0.000 0.375 369 I N -3.039 117.392 120.570 -0.232 0.000 2.947 369 I HA 0.494 4.664 4.170 0.000 0.000 0.314 369 I C 0.445 176.459 176.117 -0.171 0.000 1.028 369 I CA -1.111 60.032 61.300 -0.262 0.000 1.077 369 I CB 1.178 38.794 38.000 -0.641 0.000 1.274 369 I HN -0.220 nan 8.210 nan 0.000 0.485 370 D N 3.694 124.037 120.400 -0.095 0.000 2.346 370 D HA 0.218 4.858 4.640 0.000 0.000 0.260 370 D C -1.705 174.576 176.300 -0.032 0.000 1.252 370 D CA -2.118 51.863 54.000 -0.032 0.000 0.895 370 D CB 1.361 42.178 40.800 0.028 0.000 1.097 370 D HN 0.285 nan 8.370 nan 0.000 0.489 371 P HA -0.187 nan 4.420 nan 0.000 0.217 371 P C 1.081 178.407 177.300 0.042 0.000 1.151 371 P CA 1.074 64.181 63.100 0.013 0.000 0.849 371 P CB 0.267 31.981 31.700 0.024 0.000 0.787 372 Q N -0.716 119.106 119.800 0.037 0.000 2.437 372 Q HA -0.073 4.267 4.340 0.000 0.000 0.210 372 Q C 1.332 177.376 176.000 0.073 0.000 0.972 372 Q CA 1.131 56.961 55.803 0.045 0.000 0.903 372 Q CB -0.313 28.445 28.738 0.033 0.000 0.967 372 Q HN 0.432 nan 8.270 nan 0.000 0.486 373 K N -0.033 120.429 120.400 0.105 0.000 2.358 373 K HA 0.203 4.523 4.320 0.000 0.000 0.200 373 K C -0.189 176.560 176.600 0.249 0.000 1.030 373 K CA -0.008 56.387 56.287 0.181 0.000 1.097 373 K CB 1.417 34.071 32.500 0.256 0.000 0.862 373 K HN -0.094 nan 8.250 nan 0.000 0.534 374 V N 2.764 122.783 119.914 0.176 0.000 2.398 374 V HA 0.141 4.261 4.120 0.000 0.000 0.286 374 V C -0.148 176.061 176.094 0.191 0.000 1.026 374 V CA -0.988 61.433 62.300 0.202 0.000 0.868 374 V CB 1.180 33.068 31.823 0.109 0.000 0.982 374 V HN 0.400 nan 8.190 nan 0.000 0.443 375 N N 3.407 122.233 118.700 0.210 0.000 2.714 375 N HA -0.172 4.568 4.740 0.000 0.000 0.253 375 N C 0.833 176.420 175.510 0.128 0.000 1.024 375 N CA 0.350 53.509 53.050 0.181 0.000 0.726 375 N CB -0.528 38.085 38.487 0.209 0.000 0.908 375 N HN 0.563 nan 8.380 nan 0.000 0.542 376 I N -0.209 120.443 120.570 0.137 0.000 2.286 376 I HA -0.168 4.002 4.170 0.000 0.000 0.248 376 I C 1.346 177.504 176.117 0.067 0.000 1.115 376 I CA 1.323 62.677 61.300 0.090 0.000 1.392 376 I CB -0.388 37.661 38.000 0.081 0.000 1.065 376 I HN 0.253 nan 8.210 nan 0.000 0.418 377 N N 1.035 119.804 118.700 0.115 0.000 2.389 377 N HA 0.341 5.081 4.740 0.000 0.000 0.260 377 N C 0.736 176.279 175.510 0.055 0.000 1.191 377 N CA 0.694 53.779 53.050 0.059 0.000 0.885 377 N CB 1.052 39.569 38.487 0.049 0.000 1.162 377 N HN 0.414 nan 8.380 nan 0.000 0.512 378 G N -0.836 107.983 108.800 0.031 0.000 2.660 378 G HA2 0.185 4.145 3.960 0.000 0.000 0.247 378 G HA3 0.185 4.145 3.960 0.000 0.000 0.247 378 G C -0.232 174.668 174.900 0.000 0.000 1.328 378 G CA -0.537 44.563 45.100 0.000 0.000 0.884 378 G HN 0.602 nan 8.290 nan 0.000 0.531 379 G N -3.060 105.726 108.800 -0.023 0.000 2.500 379 G HA2 0.732 4.692 3.960 0.000 0.000 0.299 379 G HA3 0.732 4.692 3.960 0.000 0.000 0.299 379 G C 0.961 175.832 174.900 -0.049 0.000 1.242 379 G CA 1.209 46.298 45.100 -0.019 0.000 0.859 379 G HN 2.143 nan 8.290 nan 0.000 0.481 380 A N -0.796 121.987 122.820 -0.061 0.000 2.070 380 A HA 0.208 4.528 4.320 0.000 0.000 0.220 380 A C 2.407 179.945 177.584 -0.076 0.000 1.159 380 A CA 2.370 54.353 52.037 -0.091 0.000 0.656 380 A CB -0.499 18.357 19.000 -0.240 0.000 0.800 380 A HN 0.974 nan 8.150 nan 0.000 0.453 381 V N 0.496 120.368 119.914 -0.070 0.000 2.515 381 V HA -0.182 3.938 4.120 0.000 0.000 0.250 381 V C 2.727 178.679 176.094 -0.236 0.000 1.058 381 V CA 2.327 64.587 62.300 -0.067 0.000 1.064 381 V CB -0.284 31.564 31.823 0.041 0.000 0.675 381 V HN 0.813 nan 8.190 nan 0.000 0.461 382 S N -1.643 113.833 115.700 -0.372 0.000 2.527 382 S HA 0.205 4.675 4.470 0.000 0.000 0.227 382 S C 1.616 176.133 174.600 -0.138 0.000 1.059 382 S CA 0.060 57.872 58.200 -0.647 0.000 0.919 382 S CB -0.010 62.684 63.200 -0.843 0.000 0.805 382 S HN 0.429 nan 8.310 nan 0.000 0.500 383 L N 1.490 122.679 121.223 -0.055 0.000 2.477 383 L HA 0.406 4.746 4.340 0.000 0.000 0.220 383 L C 1.315 178.210 176.870 0.042 0.000 1.106 383 L CA 0.435 55.298 54.840 0.038 0.000 0.851 383 L CB -0.589 41.471 42.059 0.002 0.000 0.994 383 L HN 0.635 nan 8.230 nan 0.000 0.462 384 G N -0.089 108.727 108.800 0.026 0.000 2.663 384 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 384 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 384 G C -0.975 173.986 174.900 0.102 0.000 1.288 384 G CA -0.622 44.515 45.100 0.062 0.000 0.836 384 G HN 0.305 nan 8.290 nan 0.000 0.584 385 H N 0.901 119.954 119.070 -0.028 0.000 2.490 385 H HA 0.542 5.098 4.556 0.000 0.000 0.230 385 H C -2.611 172.695 175.328 -0.036 0.000 1.417 385 H CA -2.026 53.996 56.048 -0.043 0.000 1.449 385 H CB 1.009 30.722 29.762 -0.082 0.000 1.649 385 H HN 0.386 nan 8.280 nan 0.000 0.519 386 P HA 0.076 nan 4.420 nan 0.000 0.274 386 P C 1.695 178.924 177.300 -0.119 0.000 1.291 386 P CA -0.163 62.902 63.100 -0.058 0.000 0.815 386 P CB 0.164 31.868 31.700 0.006 0.000 0.897 387 I N 1.192 121.586 120.570 -0.293 0.000 2.208 387 I HA -0.138 4.032 4.170 0.000 0.000 0.245 387 I C 1.871 177.920 176.117 -0.113 0.000 1.097 387 I CA 1.913 62.975 61.300 -0.397 0.000 1.363 387 I CB -1.339 36.381 38.000 -0.467 0.000 1.051 387 I HN 0.243 nan 8.210 nan 0.000 0.413 388 G N 0.882 109.636 108.800 -0.076 0.000 2.559 388 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 388 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 388 G C 1.638 176.543 174.900 0.008 0.000 1.126 388 G CA 0.659 45.743 45.100 -0.027 0.000 0.778 388 G HN 0.470 nan 8.290 nan 0.000 0.543 389 M N 0.216 119.829 119.600 0.021 0.000 2.545 389 M HA 0.122 4.602 4.480 0.000 0.000 0.264 389 M C 2.205 178.544 176.300 0.066 0.000 1.155 389 M CA 0.743 56.067 55.300 0.040 0.000 1.162 389 M CB -0.060 32.562 32.600 0.037 0.000 1.330 389 M HN 0.135 nan 8.290 nan 0.000 0.479 390 S N 1.021 116.785 115.700 0.107 0.000 2.382 390 S HA -0.057 4.413 4.470 0.000 0.000 0.228 390 S C 1.867 176.516 174.600 0.081 0.000 1.027 390 S CA 1.406 59.678 58.200 0.119 0.000 0.991 390 S CB -0.800 62.530 63.200 0.216 0.000 0.823 390 S HN 0.739 nan 8.310 nan 0.000 0.469 391 G N 1.130 109.977 108.800 0.078 0.000 2.432 391 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 391 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 391 G C 1.466 176.397 174.900 0.052 0.000 1.135 391 G CA 0.895 46.031 45.100 0.059 0.000 0.767 391 G HN 0.576 nan 8.290 nan 0.000 0.550 392 A N 0.604 123.454 122.820 0.051 0.000 1.898 392 A HA 0.117 4.437 4.320 0.000 0.000 0.214 392 A C 2.279 179.903 177.584 0.068 0.000 1.183 392 A CA 1.590 53.657 52.037 0.050 0.000 0.622 392 A CB -0.431 18.596 19.000 0.045 0.000 0.824 392 A HN 0.339 nan 8.150 nan 0.000 0.444 393 R N 0.639 121.181 120.500 0.070 0.000 2.094 393 R HA -0.181 4.159 4.340 0.000 0.000 0.239 393 R C 2.140 178.509 176.300 0.115 0.000 1.137 393 R CA 2.247 58.396 56.100 0.081 0.000 0.943 393 R CB -0.671 29.661 30.300 0.053 0.000 0.850 393 R HN 0.683 nan 8.270 nan 0.000 0.433 394 I N -1.594 119.037 120.570 0.102 0.000 2.361 394 I HA -0.147 4.023 4.170 0.000 0.000 0.251 394 I C 1.907 178.108 176.117 0.140 0.000 1.133 394 I CA 1.118 62.498 61.300 0.133 0.000 1.413 394 I CB -0.404 37.657 38.000 0.103 0.000 1.073 394 I HN -0.035 nan 8.210 nan 0.000 0.424 395 V N 2.393 122.366 119.914 0.099 0.000 2.358 395 V HA -0.125 3.995 4.120 0.000 0.000 0.246 395 V C 2.867 179.008 176.094 0.078 0.000 1.047 395 V CA 2.140 64.483 62.300 0.073 0.000 1.035 395 V CB -1.387 30.465 31.823 0.047 0.000 0.658 395 V HN 0.649 nan 8.190 nan 0.000 0.452 396 G N -1.270 107.597 108.800 0.111 0.000 2.443 396 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 396 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 396 G C 1.449 176.494 174.900 0.241 0.000 1.131 396 G CA 1.116 46.303 45.100 0.146 0.000 0.775 396 G HN 0.627 nan 8.290 nan 0.000 0.547 397 H N 0.343 119.495 119.070 0.137 0.000 2.363 397 H HA 0.184 4.740 4.556 0.000 0.000 0.301 397 H C 2.532 177.922 175.328 0.103 0.000 1.074 397 H CA 0.953 57.094 56.048 0.156 0.000 1.354 397 H CB -0.254 29.593 29.762 0.142 0.000 1.397 397 H HN 0.231 nan 8.280 nan 0.000 0.516 398 L N -0.402 120.821 121.223 0.000 0.000 2.042 398 L HA -0.221 4.119 4.340 0.000 0.000 0.210 398 L C 2.399 179.200 176.870 -0.115 0.000 1.076 398 L CA 1.862 56.652 54.840 -0.084 0.000 0.749 398 L CB -0.730 41.315 42.059 -0.024 0.000 0.893 398 L HN 0.354 nan 8.230 nan 0.000 0.432 399 T N -2.000 112.495 114.554 -0.098 0.000 2.699 399 T HA -0.228 4.122 4.350 0.000 0.000 0.268 399 T C 1.755 176.299 174.700 -0.261 0.000 1.036 399 T CA 1.413 63.401 62.100 -0.186 0.000 1.147 399 T CB -0.329 68.400 68.868 -0.232 0.000 0.862 399 T HN 0.401 nan 8.240 nan 0.000 0.446 400 H N 0.008 119.014 119.070 -0.107 0.000 2.465 400 H HA 0.367 4.923 4.556 0.000 0.000 0.289 400 H C 2.473 177.690 175.328 -0.185 0.000 1.022 400 H CA 1.046 57.022 56.048 -0.119 0.000 1.340 400 H CB -0.089 29.627 29.762 -0.076 0.000 1.437 400 H HN 0.410 nan 8.280 nan 0.000 0.539 401 A N 1.040 123.750 122.820 -0.184 0.000 2.030 401 A HA 0.131 4.451 4.320 0.000 0.000 0.215 401 A C 1.292 178.783 177.584 -0.155 0.000 1.164 401 A CA -0.133 51.759 52.037 -0.243 0.000 0.697 401 A CB -0.304 18.421 19.000 -0.458 0.000 0.827 401 A HN 0.106 nan 8.150 nan 0.000 0.457 402 L N 0.973 122.114 121.223 -0.138 0.000 2.461 402 L HA 0.112 4.452 4.340 0.000 0.000 0.272 402 L C 0.292 177.104 176.870 -0.098 0.000 1.197 402 L CA -0.041 54.733 54.840 -0.110 0.000 0.836 402 L CB 0.572 42.564 42.059 -0.112 0.000 1.105 402 L HN 0.235 nan 8.230 nan 0.000 0.477 403 K N 1.790 122.138 120.400 -0.087 0.000 2.098 403 K HA 0.186 4.506 4.320 0.000 0.000 0.257 403 K C -0.273 176.271 176.600 -0.093 0.000 0.999 403 K CA -0.758 55.482 56.287 -0.079 0.000 0.924 403 K CB 0.727 33.189 32.500 -0.064 0.000 1.028 403 K HN 0.487 nan 8.250 nan 0.000 0.466 404 Q N 0.418 120.167 119.800 -0.085 0.000 2.308 404 Q HA -0.114 4.226 4.340 0.000 0.000 0.313 404 Q C 0.642 176.572 176.000 -0.116 0.000 1.075 404 Q CA 1.493 57.239 55.803 -0.094 0.000 0.995 404 Q CB -0.030 28.664 28.738 -0.074 0.000 1.107 404 Q HN 0.885 nan 8.270 nan 0.000 0.380 405 G N 3.215 111.921 108.800 -0.158 0.000 2.253 405 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 405 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 405 G C -0.187 174.526 174.900 -0.312 0.000 0.998 405 G CA 0.287 45.257 45.100 -0.216 0.000 0.621 405 G HN 0.667 nan 8.290 nan 0.000 0.524 406 E N -0.163 119.897 120.200 -0.233 0.000 2.383 406 E HA 0.411 4.761 4.350 0.000 0.000 0.264 406 E C -0.565 175.857 176.600 -0.297 0.000 1.050 406 E CA -0.245 56.031 56.400 -0.207 0.000 0.896 406 E CB 0.512 30.145 29.700 -0.112 0.000 0.982 406 E HN 0.354 nan 8.360 nan 0.000 0.424 407 Y N 0.040 120.282 120.300 -0.097 0.000 2.320 407 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 407 Y C 0.808 176.598 175.900 -0.183 0.000 1.055 407 Y CA -0.346 57.676 58.100 -0.131 0.000 1.143 407 Y CB 1.844 40.219 38.460 -0.142 0.000 1.193 407 Y HN 0.487 nan 8.280 nan 0.000 0.477 408 G N 3.507 112.295 108.800 -0.020 0.000 2.513 408 G HA2 0.589 4.549 3.960 0.000 0.000 0.317 408 G HA3 0.589 4.549 3.960 0.000 0.000 0.317 408 G C -1.995 172.796 174.900 -0.182 0.000 1.277 408 G CA -0.717 44.306 45.100 -0.129 0.000 0.955 408 G HN 0.624 nan 8.290 nan 0.000 0.484 409 L N 2.195 123.206 121.223 -0.354 0.000 2.325 409 L HA 0.788 5.128 4.340 0.000 0.000 0.281 409 L C 0.203 177.019 176.870 -0.090 0.000 1.004 409 L CA -0.690 53.959 54.840 -0.320 0.000 0.823 409 L CB 1.598 43.236 42.059 -0.702 0.000 1.236 409 L HN 0.621 nan 8.230 nan 0.000 0.415 410 A N 3.400 126.227 122.820 0.010 0.000 2.318 410 A HA 0.808 5.128 4.320 0.000 0.000 0.324 410 A C -0.534 177.117 177.584 0.112 0.000 1.170 410 A CA -0.285 51.804 52.037 0.086 0.000 0.810 410 A CB 1.275 20.320 19.000 0.076 0.000 1.198 410 A HN 0.691 nan 8.150 nan 0.000 0.484 411 S N 1.447 117.232 115.700 0.143 0.000 2.570 411 S HA 0.841 5.311 4.470 0.000 0.000 0.286 411 S C -0.785 173.879 174.600 0.107 0.000 1.099 411 S CA -0.590 57.690 58.200 0.133 0.000 0.913 411 S CB 1.466 64.765 63.200 0.164 0.000 1.085 411 S HN 1.334 nan 8.310 nan 0.000 0.480 412 I N 1.442 122.071 120.570 0.098 0.000 2.685 412 I HA 0.464 4.634 4.170 0.000 0.000 0.289 412 I C -0.653 175.526 176.117 0.103 0.000 1.292 412 I CA -0.667 60.684 61.300 0.085 0.000 1.050 412 I CB 1.278 39.319 38.000 0.067 0.000 1.301 412 I HN 1.229 nan 8.210 nan 0.000 0.425 413 C N 5.358 124.736 119.300 0.130 0.000 2.443 413 C HA 0.723 5.183 4.460 0.000 0.000 0.369 413 C C -0.314 174.731 174.990 0.091 0.000 1.241 413 C CA -0.383 58.744 59.018 0.181 0.000 2.413 413 C CB 0.603 28.565 27.740 0.369 0.000 2.451 413 C HN 0.856 nan 8.230 nan 0.000 0.595 414 N N 0.515 119.234 118.700 0.032 0.000 2.242 414 N HA 0.427 5.167 4.740 0.000 0.000 0.292 414 N C -0.278 175.087 175.510 -0.241 0.000 1.125 414 N CA -0.271 52.722 53.050 -0.095 0.000 0.783 414 N CB 1.780 40.249 38.487 -0.031 0.000 1.558 414 N HN 1.091 nan 8.380 nan 0.000 0.472 415 G N -0.914 107.666 108.800 -0.367 0.000 2.391 415 G HA2 0.340 4.300 3.960 0.000 0.000 0.234 415 G HA3 0.340 4.300 3.960 0.000 0.000 0.234 415 G C 1.145 175.988 174.900 -0.096 0.000 1.284 415 G CA 0.540 45.425 45.100 -0.359 0.000 0.873 415 G HN 1.351 nan 8.290 nan 0.000 0.549 416 G N 0.117 108.936 108.800 0.032 0.000 2.254 416 G HA2 0.238 4.198 3.960 0.000 0.000 0.225 416 G HA3 0.238 4.198 3.960 0.000 0.000 0.225 416 G C 1.291 176.272 174.900 0.135 0.000 1.003 416 G CA 0.886 46.084 45.100 0.164 0.000 0.622 416 G HN 2.666 nan 8.290 nan 0.000 0.507 417 G N -0.860 108.031 108.800 0.151 0.000 2.148 417 G HA2 0.400 4.360 3.960 0.000 0.000 0.157 417 G HA3 0.400 4.360 3.960 0.000 0.000 0.157 417 G C 0.970 175.961 174.900 0.152 0.000 1.012 417 G CA 0.825 46.039 45.100 0.189 0.000 0.677 417 G HN 1.972 nan 8.290 nan 0.000 0.506 418 G N -0.854 108.022 108.800 0.125 0.000 2.521 418 G HA2 1.038 4.998 3.960 0.000 0.000 0.323 418 G HA3 1.038 4.998 3.960 0.000 0.000 0.323 418 G C -0.200 174.778 174.900 0.130 0.000 1.211 418 G CA -0.006 45.157 45.100 0.105 0.000 0.979 418 G HN 1.665 nan 8.290 nan 0.000 0.490 419 A N -0.616 122.274 122.820 0.116 0.000 2.604 419 A HA 0.791 5.111 4.320 0.000 0.000 0.295 419 A C -0.506 177.139 177.584 0.101 0.000 1.067 419 A CA -0.491 51.616 52.037 0.117 0.000 0.683 419 A CB 1.434 20.518 19.000 0.141 0.000 1.281 419 A HN 0.960 nan 8.150 nan 0.000 0.407 420 S N -0.440 115.316 115.700 0.093 0.000 2.568 420 S HA 0.903 5.373 4.470 0.000 0.000 0.302 420 S C -0.231 174.433 174.600 0.106 0.000 1.082 420 S CA 0.038 58.293 58.200 0.092 0.000 1.009 420 S CB 1.776 65.013 63.200 0.060 0.000 1.069 420 S HN 1.881 nan 8.310 nan 0.000 0.500 421 A N 2.126 125.020 122.820 0.124 0.000 2.515 421 A HA 0.866 5.186 4.320 0.000 0.000 0.298 421 A C -1.107 176.567 177.584 0.150 0.000 1.059 421 A CA -0.639 51.473 52.037 0.126 0.000 0.698 421 A CB 1.581 20.658 19.000 0.128 0.000 1.289 421 A HN 0.812 nan 8.150 nan 0.000 0.404 422 M N 1.979 121.652 119.600 0.121 0.000 2.386 422 M HA 0.681 5.161 4.480 0.000 0.000 0.293 422 M C -2.277 174.066 176.300 0.072 0.000 1.120 422 M CA -0.904 54.484 55.300 0.147 0.000 0.909 422 M CB 1.864 34.541 32.600 0.129 0.000 1.661 422 M HN 0.743 nan 8.290 nan 0.000 0.452 423 L N 6.929 128.193 121.223 0.069 0.000 2.313 423 L HA 0.763 5.103 4.340 0.000 0.000 0.283 423 L C -1.279 175.629 176.870 0.063 0.000 1.013 423 L CA -0.389 54.458 54.840 0.013 0.000 0.816 423 L CB 1.438 43.471 42.059 -0.043 0.000 1.236 423 L HN 0.729 nan 8.230 nan 0.000 0.419 424 I N 1.370 121.974 120.570 0.056 0.000 2.892 424 I HA 0.655 4.825 4.170 0.000 0.000 0.306 424 I C -1.135 175.017 176.117 0.059 0.000 1.078 424 I CA -0.724 60.609 61.300 0.056 0.000 1.032 424 I CB 2.058 40.066 38.000 0.015 0.000 1.229 424 I HN 0.762 nan 8.210 nan 0.000 0.435 425 Q N 3.345 123.140 119.800 -0.009 0.000 2.321 425 Q HA 0.378 4.718 4.340 0.000 0.000 0.270 425 Q C -1.070 174.835 176.000 -0.159 0.000 1.032 425 Q CA -0.972 54.729 55.803 -0.170 0.000 0.784 425 Q CB 1.945 30.491 28.738 -0.319 0.000 1.264 425 Q HN 0.639 nan 8.270 nan 0.000 0.448 426 K N 2.861 123.154 120.400 -0.178 0.000 2.412 426 K HA 0.146 4.466 4.320 0.000 0.000 0.281 426 K C -0.856 175.662 176.600 -0.138 0.000 1.027 426 K CA 0.001 56.203 56.287 -0.143 0.000 0.989 426 K CB 0.294 32.713 32.500 -0.136 0.000 0.935 426 K HN 0.480 nan 8.250 nan 0.000 0.475 427 L N 0.000 121.159 121.223 -0.107 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 427 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502