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 3qc9_1_A DATA FIRST_RESID 31 DATA SEQUENCE RDRKYLARLK LPPLSKCEAL RESLDLGFEG MCLEQPIGKR LFQQFLRTHE DATA SEQUENCE QHGPALQLWK DIEDYDTADD ALRPQKAQAL RAAYLEPQAQ LFCSFLDAET DATA SEQUENCE VARARAGAGD GLFQPLLRAV LAHLGQAPFQ EFLDSLYFLR FLQWKWLEAQ DATA SEQUENCE PMGEDWFLDF RVLGRGGFGE VFACQMKATG KLYACKKLNK KRLKKRKGYQ DATA SEQUENCE GAMVEKKILA KVHSRFIVSL AYAFETKTDL CLVMTIMNGG DIRYHIYNVD DATA SEQUENCE EDNPGFQEPR AIFYTAQIVS GLEHLHQRNI IYRDLKPENV LLDDDGNVRI DATA SEQUENCE SDLGLAVELK AGQTKTKGYA GTPGFMAPEL LLGEEYDFSV DYFALGVTLY DATA SEQUENCE EMIAARGPFR ARGEKVENKE LKQRVLEQAV TYPDKFSPAS KDFCEALLQK DATA SEQUENCE DPEKRLGFRD GSCDGLRTHP LFRDISWRQL EAGMLTPPFV PDXXXXXXXX DATA SEQUENCE XXXXXXXXXV KGVAFEKADT EFFQEFASGT CPIPWQEEMI ETGVFGDLNV DATA SEQUENCE WRP 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.297 176.300 -0.005 0.000 0.893 31 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 31 R CB 0.000 30.302 30.300 0.003 0.000 0.687 32 D N 3.806 124.204 120.400 -0.003 0.000 2.382 32 D HA 0.016 4.659 4.640 0.005 0.000 0.259 32 D C 0.915 177.224 176.300 0.014 0.000 1.224 32 D CA 0.236 54.243 54.000 0.012 0.000 0.894 32 D CB 1.008 41.834 40.800 0.044 0.000 1.127 32 D HN 0.565 nan 8.370 nan 0.000 0.487 33 R N 4.208 124.702 120.500 -0.009 0.000 2.092 33 R HA -0.115 4.228 4.340 0.005 0.000 0.231 33 R C 1.998 178.260 176.300 -0.062 0.000 1.119 33 R CA 0.921 57.007 56.100 -0.024 0.000 0.970 33 R CB 0.084 30.367 30.300 -0.027 0.000 0.864 33 R HN 0.398 nan 8.270 nan 0.000 0.440 34 K N -0.379 119.962 120.400 -0.098 0.000 2.063 34 K HA -0.214 4.110 4.320 0.005 0.000 0.208 34 K C 1.516 177.905 176.600 -0.352 0.000 1.048 34 K CA 1.670 57.826 56.287 -0.218 0.000 0.928 34 K CB -0.172 32.167 32.500 -0.268 0.000 0.713 34 K HN 0.253 nan 8.250 nan 0.000 0.442 35 Y N 0.338 120.482 120.300 -0.261 0.000 2.314 35 Y HA -0.135 4.418 4.550 0.005 0.000 0.294 35 Y C 2.092 177.840 175.900 -0.253 0.000 1.119 35 Y CA 0.559 58.398 58.100 -0.434 0.000 1.179 35 Y CB -0.163 37.922 38.460 -0.625 0.000 1.025 35 Y HN 0.058 nan 8.280 nan 0.000 0.541 36 L N 0.687 121.918 121.223 0.013 0.000 2.051 36 L HA -0.261 4.082 4.340 0.005 0.000 0.214 36 L C 2.219 179.118 176.870 0.049 0.000 1.076 36 L CA 2.174 57.049 54.840 0.058 0.000 0.758 36 L CB -1.109 40.975 42.059 0.041 0.000 0.890 36 L HN 0.162 nan 8.230 nan 0.000 0.433 37 A N -1.073 121.736 122.820 -0.017 0.000 2.216 37 A HA -0.117 4.206 4.320 0.005 0.000 0.214 37 A C 2.197 179.784 177.584 0.004 0.000 1.160 37 A CA 1.007 53.032 52.037 -0.019 0.000 0.725 37 A CB -0.574 18.389 19.000 -0.061 0.000 0.784 37 A HN 0.554 nan 8.150 nan 0.000 0.472 38 R N -0.773 119.739 120.500 0.020 0.000 2.310 38 R HA 0.220 4.563 4.340 0.005 0.000 0.202 38 R C -0.500 175.959 176.300 0.264 0.000 0.933 38 R CA 0.066 56.233 56.100 0.112 0.000 1.054 38 R CB -0.049 30.306 30.300 0.092 0.000 0.985 38 R HN 0.392 nan 8.270 nan 0.000 0.489 39 L N 2.276 123.653 121.223 0.257 0.000 2.287 39 L HA 0.321 4.664 4.340 0.005 0.000 0.280 39 L C -0.282 176.682 176.870 0.157 0.000 1.055 39 L CA -0.197 54.817 54.840 0.291 0.000 0.863 39 L CB 0.455 42.721 42.059 0.345 0.000 1.245 39 L HN -0.228 nan 8.230 nan 0.000 0.432 40 K N 4.168 124.646 120.400 0.130 0.000 2.513 40 K HA 0.483 4.806 4.320 0.005 0.000 0.251 40 K C -0.694 175.899 176.600 -0.012 0.000 0.939 40 K CA -0.681 55.619 56.287 0.023 0.000 0.793 40 K CB 3.036 35.546 32.500 0.018 0.000 1.241 40 K HN 0.388 nan 8.250 nan 0.000 0.431 41 L N 4.643 125.769 121.223 -0.161 0.000 2.485 41 L HA 0.131 4.474 4.340 0.005 0.000 0.275 41 L C -1.501 175.227 176.870 -0.237 0.000 1.207 41 L CA -1.119 53.579 54.840 -0.236 0.000 0.855 41 L CB -0.038 41.807 42.059 -0.357 0.000 1.114 41 L HN 0.330 nan 8.230 nan 0.000 0.485 42 P HA 0.338 nan 4.420 nan 0.000 0.278 42 P C -2.670 174.364 177.300 -0.444 0.000 1.258 42 P CA -1.974 60.748 63.100 -0.630 0.000 0.811 42 P CB 0.130 30.979 31.700 -1.418 0.000 1.063 43 P HA 0.029 nan 4.420 nan 0.000 0.265 43 P C 1.209 178.335 177.300 -0.290 0.000 1.193 43 P CA -0.129 62.802 63.100 -0.280 0.000 0.765 43 P CB 0.128 31.687 31.700 -0.235 0.000 0.823 44 L N 2.975 124.079 121.223 -0.198 0.000 2.103 44 L HA -0.249 4.094 4.340 0.005 0.000 0.215 44 L C 2.345 179.126 176.870 -0.150 0.000 1.080 44 L CA 2.466 57.212 54.840 -0.158 0.000 0.764 44 L CB -2.129 39.874 42.059 -0.094 0.000 0.890 44 L HN 0.468 nan 8.230 nan 0.000 0.435 45 S N -1.007 114.609 115.700 -0.141 0.000 2.399 45 S HA -0.223 4.250 4.470 0.005 0.000 0.231 45 S C 1.876 176.402 174.600 -0.124 0.000 1.022 45 S CA 1.000 59.136 58.200 -0.106 0.000 0.983 45 S CB -0.423 62.726 63.200 -0.086 0.000 0.803 45 S HN 0.466 nan 8.310 nan 0.000 0.480 46 K N -0.002 120.265 120.400 -0.221 0.000 2.442 46 K HA 0.099 4.422 4.320 0.005 0.000 0.198 46 K C 1.109 177.595 176.600 -0.189 0.000 1.042 46 K CA 0.893 57.026 56.287 -0.256 0.000 0.958 46 K CB -0.354 31.815 32.500 -0.553 0.000 0.766 46 K HN 0.490 nan 8.250 nan 0.000 0.474 47 C N 0.337 119.540 119.300 -0.162 0.000 2.906 47 C HA 0.146 4.609 4.460 0.005 0.000 0.274 47 C C 1.743 176.739 174.990 0.011 0.000 1.257 47 C CA -0.476 58.516 59.018 -0.043 0.000 1.695 47 C CB -0.549 27.142 27.740 -0.082 0.000 1.958 47 C HN 0.452 nan 8.230 nan 0.000 0.619 48 E N 2.074 122.274 120.200 0.001 0.000 2.072 48 E HA -0.128 4.225 4.350 0.005 0.000 0.191 48 E C 2.361 178.989 176.600 0.047 0.000 0.985 48 E CA 1.455 57.868 56.400 0.022 0.000 0.801 48 E CB -0.088 29.618 29.700 0.010 0.000 0.750 48 E HN 0.663 nan 8.360 nan 0.000 0.452 49 A N 1.559 124.411 122.820 0.054 0.000 1.858 49 A HA -0.134 4.189 4.320 0.005 0.000 0.216 49 A C 2.154 179.780 177.584 0.070 0.000 1.190 49 A CA 1.281 53.354 52.037 0.060 0.000 0.617 49 A CB -0.790 18.249 19.000 0.064 0.000 0.827 49 A HN 0.385 nan 8.150 nan 0.000 0.443 50 L N -1.844 119.431 121.223 0.087 0.000 2.650 50 L HA 0.199 4.542 4.340 0.005 0.000 0.235 50 L C 1.796 178.725 176.870 0.098 0.000 1.149 50 L CA 0.918 55.808 54.840 0.083 0.000 0.887 50 L CB -0.253 41.857 42.059 0.084 0.000 1.021 50 L HN 0.404 nan 8.230 nan 0.000 0.441 51 R N -0.192 120.368 120.500 0.100 0.000 2.275 51 R HA -0.038 4.306 4.340 0.005 0.000 0.199 51 R C 1.304 177.687 176.300 0.138 0.000 0.989 51 R CA 0.712 56.895 56.100 0.138 0.000 1.016 51 R CB 0.304 30.679 30.300 0.126 0.000 0.918 51 R HN 0.419 nan 8.270 nan 0.000 0.473 52 E N -0.626 119.634 120.200 0.100 0.000 2.206 52 E HA 0.004 4.357 4.350 0.005 0.000 0.195 52 E C 1.181 177.829 176.600 0.081 0.000 0.935 52 E CA 0.962 57.412 56.400 0.084 0.000 0.875 52 E CB 0.571 30.307 29.700 0.061 0.000 0.841 52 E HN 0.231 nan 8.360 nan 0.000 0.477 53 S N 0.352 116.096 115.700 0.072 0.000 2.851 53 S HA 0.140 4.614 4.470 0.005 0.000 0.227 53 S C 0.406 175.050 174.600 0.075 0.000 0.958 53 S CA 0.042 58.278 58.200 0.059 0.000 0.990 53 S CB -0.391 62.833 63.200 0.040 0.000 0.790 53 S HN 0.017 nan 8.310 nan 0.000 0.509 54 L N 1.200 122.489 121.223 0.110 0.000 2.365 54 L HA 0.469 4.812 4.340 0.005 0.000 0.273 54 L C -0.571 176.394 176.870 0.158 0.000 1.000 54 L CA -0.865 54.064 54.840 0.148 0.000 0.819 54 L CB 1.892 44.078 42.059 0.212 0.000 1.284 54 L HN 0.086 nan 8.230 nan 0.000 0.418 55 D N 1.829 122.317 120.400 0.146 0.000 2.371 55 D HA 0.125 4.768 4.640 0.005 0.000 0.256 55 D C 1.022 177.430 176.300 0.180 0.000 1.193 55 D CA -0.009 54.068 54.000 0.129 0.000 0.881 55 D CB 0.970 41.822 40.800 0.088 0.000 1.143 55 D HN 0.398 nan 8.370 nan 0.000 0.473 56 L N 3.331 124.656 121.223 0.170 0.000 2.291 56 L HA 0.132 4.475 4.340 0.005 0.000 0.214 56 L C 1.589 178.606 176.870 0.245 0.000 1.120 56 L CA 0.159 55.128 54.840 0.216 0.000 0.799 56 L CB -0.600 41.542 42.059 0.139 0.000 0.925 56 L HN 0.551 nan 8.230 nan 0.000 0.446 57 G N -0.279 108.596 108.800 0.126 0.000 2.134 57 G HA2 -0.253 3.710 3.960 0.005 0.000 0.246 57 G HA3 -0.253 3.710 3.960 0.005 0.000 0.246 57 G C 0.489 175.314 174.900 -0.125 0.000 1.024 57 G CA -0.027 45.092 45.100 0.032 0.000 0.895 57 G HN 0.149 nan 8.290 nan 0.000 0.420 58 F N 2.298 121.914 119.950 -0.556 0.000 2.011 58 F HA -0.205 4.326 4.527 0.007 0.000 0.296 58 F C 2.634 177.997 175.800 -0.728 0.000 1.144 58 F CA 2.544 59.816 58.000 -1.213 0.000 1.185 58 F CB -0.408 37.739 39.000 -1.422 0.000 0.961 58 F HN 0.727 nan 8.300 nan 0.000 0.485 59 E N -0.467 119.210 120.200 -0.873 0.000 2.153 59 E HA -0.070 4.283 4.350 0.005 0.000 0.194 59 E C 2.409 178.686 176.600 -0.539 0.000 0.988 59 E CA 1.125 57.010 56.400 -0.859 0.000 0.811 59 E CB -1.262 28.165 29.700 -0.455 0.000 0.746 59 E HN 0.486 nan 8.360 nan 0.000 0.466 60 G N 1.795 110.381 108.800 -0.357 0.000 2.440 60 G HA2 -0.288 3.676 3.960 0.005 0.000 0.218 60 G HA3 -0.288 3.676 3.960 0.005 0.000 0.218 60 G C 1.685 176.463 174.900 -0.202 0.000 1.154 60 G CA 1.353 46.326 45.100 -0.211 0.000 0.767 60 G HN 0.474 nan 8.290 nan 0.000 0.552 61 M N -1.564 117.873 119.600 -0.271 0.000 2.567 61 M HA 0.277 4.760 4.480 0.005 0.000 0.261 61 M C 1.828 177.895 176.300 -0.389 0.000 1.180 61 M CA 0.762 55.921 55.300 -0.234 0.000 1.143 61 M CB 0.340 32.842 32.600 -0.163 0.000 1.319 61 M HN 0.027 nan 8.290 nan 0.000 0.490 62 C N 0.200 119.137 119.300 -0.605 0.000 2.865 62 C HA 0.299 4.762 4.460 0.005 0.000 0.280 62 C C 2.120 176.848 174.990 -0.436 0.000 1.255 62 C CA -0.209 58.434 59.018 -0.624 0.000 1.705 62 C CB -0.155 26.959 27.740 -1.043 0.000 2.080 62 C HN 0.544 nan 8.230 nan 0.000 0.591 63 L N 0.534 121.444 121.223 -0.521 0.000 2.362 63 L HA 0.189 4.532 4.340 0.005 0.000 0.204 63 L C 2.235 178.993 176.870 -0.186 0.000 1.060 63 L CA 1.613 56.277 54.840 -0.293 0.000 0.827 63 L CB -1.040 40.774 42.059 -0.409 0.000 1.027 63 L HN 0.236 nan 8.230 nan 0.000 0.474 64 E N -0.567 119.499 120.200 -0.222 0.000 2.122 64 E HA -0.014 4.339 4.350 0.005 0.000 0.190 64 E C 0.332 176.843 176.600 -0.149 0.000 0.977 64 E CA 0.198 56.495 56.400 -0.172 0.000 0.820 64 E CB 0.168 29.764 29.700 -0.174 0.000 0.770 64 E HN 0.457 nan 8.360 nan 0.000 0.462 65 Q N 1.282 121.016 119.800 -0.111 0.000 2.337 65 Q HA 0.087 4.430 4.340 0.005 0.000 0.255 65 Q C -2.026 173.946 176.000 -0.047 0.000 0.997 65 Q CA -1.733 54.049 55.803 -0.035 0.000 0.925 65 Q CB 1.158 29.968 28.738 0.120 0.000 1.212 65 Q HN -0.017 nan 8.270 nan 0.000 0.436 66 P HA -0.239 nan 4.420 nan 0.000 0.216 66 P C 0.894 178.079 177.300 -0.192 0.000 1.154 66 P CA 1.478 64.489 63.100 -0.148 0.000 0.865 66 P CB 0.236 31.827 31.700 -0.181 0.000 0.789 67 I N -1.513 118.957 120.570 -0.167 0.000 2.333 67 I HA -0.098 4.075 4.170 0.005 0.000 0.246 67 I C 2.466 178.635 176.117 0.086 0.000 1.106 67 I CA 1.455 62.607 61.300 -0.246 0.000 1.411 67 I CB -1.074 36.737 38.000 -0.314 0.000 1.082 67 I HN 0.004 nan 8.210 nan 0.000 0.420 68 G N 0.966 109.919 108.800 0.256 0.000 2.440 68 G HA2 -0.312 3.651 3.960 0.005 0.000 0.218 68 G HA3 -0.312 3.651 3.960 0.005 0.000 0.218 68 G C 1.706 176.602 174.900 -0.006 0.000 1.154 68 G CA 0.900 46.024 45.100 0.040 0.000 0.767 68 G HN 0.297 nan 8.290 nan 0.000 0.552 69 K N 0.060 120.441 120.400 -0.032 0.000 2.026 69 K HA -0.107 4.216 4.320 0.005 0.000 0.208 69 K C 2.597 179.209 176.600 0.019 0.000 1.048 69 K CA 1.276 57.570 56.287 0.012 0.000 0.929 69 K CB -0.133 32.347 32.500 -0.032 0.000 0.713 69 K HN 0.155 nan 8.250 nan 0.000 0.439 70 R N 0.830 121.303 120.500 -0.045 0.000 2.083 70 R HA -0.043 4.300 4.340 0.005 0.000 0.237 70 R C 2.176 178.559 176.300 0.140 0.000 1.137 70 R CA 1.483 57.561 56.100 -0.037 0.000 0.951 70 R CB -0.440 29.736 30.300 -0.206 0.000 0.851 70 R HN 0.251 nan 8.270 nan 0.000 0.434 71 L N -0.748 120.642 121.223 0.278 0.000 2.217 71 L HA -0.073 4.270 4.340 0.005 0.000 0.211 71 L C 1.992 179.143 176.870 0.469 0.000 1.107 71 L CA 0.729 55.878 54.840 0.515 0.000 0.783 71 L CB -0.340 42.156 42.059 0.729 0.000 0.919 71 L HN 0.207 nan 8.230 nan 0.000 0.442 72 F N 0.565 120.530 119.950 0.025 0.000 2.293 72 F HA -0.120 4.409 4.527 0.004 0.000 0.297 72 F C 2.473 178.270 175.800 -0.005 0.000 1.089 72 F CA 1.199 59.034 58.000 -0.274 0.000 1.377 72 F CB -0.126 38.517 39.000 -0.595 0.000 1.051 72 F HN -0.001 nan 8.300 nan 0.000 0.511 73 Q N -0.106 119.644 119.800 -0.084 0.000 2.167 73 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 73 Q C 2.213 178.117 176.000 -0.160 0.000 0.970 73 Q CA 1.595 57.278 55.803 -0.200 0.000 0.855 73 Q CB -0.181 28.419 28.738 -0.231 0.000 0.911 73 Q HN 0.574 nan 8.270 nan 0.000 0.438 74 Q N -0.222 119.535 119.800 -0.072 0.000 2.020 74 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 74 Q C 1.913 177.665 176.000 -0.414 0.000 0.982 74 Q CA 1.435 57.177 55.803 -0.101 0.000 0.838 74 Q CB -0.269 28.553 28.738 0.140 0.000 0.899 74 Q HN 0.346 nan 8.270 nan 0.000 0.423 75 F N 1.681 121.090 119.950 -0.903 0.000 2.043 75 F HA -0.313 4.217 4.527 0.004 0.000 0.297 75 F C 1.886 177.446 175.800 -0.399 0.000 1.118 75 F CA 1.622 59.092 58.000 -0.883 0.000 1.202 75 F CB -0.429 38.335 39.000 -0.394 0.000 0.965 75 F HN -0.012 nan 8.300 nan 0.000 0.482 76 L N -0.034 120.960 121.223 -0.381 0.000 2.043 76 L HA -0.270 4.074 4.340 0.005 0.000 0.212 76 L C 2.636 179.385 176.870 -0.203 0.000 1.075 76 L CA 1.890 56.525 54.840 -0.342 0.000 0.752 76 L CB -0.769 41.116 42.059 -0.291 0.000 0.891 76 L HN 0.183 nan 8.230 nan 0.000 0.432 77 R N 0.666 121.067 120.500 -0.164 0.000 2.148 77 R HA -0.126 4.218 4.340 0.005 0.000 0.227 77 R C 1.902 178.162 176.300 -0.067 0.000 1.103 77 R CA 1.829 57.878 56.100 -0.085 0.000 0.983 77 R CB -0.642 29.622 30.300 -0.060 0.000 0.874 77 R HN 0.465 nan 8.270 nan 0.000 0.451 78 T N -2.725 111.785 114.554 -0.073 0.000 3.163 78 T HA 0.166 4.519 4.350 0.005 0.000 0.252 78 T C -0.548 174.080 174.700 -0.119 0.000 1.056 78 T CA -0.394 61.679 62.100 -0.044 0.000 0.947 78 T CB -0.273 68.609 68.868 0.024 0.000 1.016 78 T HN 0.141 nan 8.240 nan 0.000 0.554 79 H N 1.189 120.077 119.070 -0.303 0.000 2.860 79 H HA 0.427 4.985 4.556 0.004 0.000 0.312 79 H C 0.756 175.943 175.328 -0.235 0.000 0.995 79 H CA -1.012 54.848 56.048 -0.314 0.000 1.311 79 H CB 1.174 30.635 29.762 -0.501 0.000 1.478 79 H HN 0.205 nan 8.280 nan 0.000 0.508 80 E N 2.075 122.205 120.200 -0.117 0.000 2.095 80 E HA -0.374 3.979 4.350 0.005 0.000 0.212 80 E C 1.166 177.722 176.600 -0.073 0.000 1.044 80 E CA 2.167 58.520 56.400 -0.077 0.000 0.857 80 E CB 0.070 29.726 29.700 -0.073 0.000 0.764 80 E HN 0.648 nan 8.360 nan 0.000 0.462 81 Q N 0.112 119.819 119.800 -0.154 0.000 2.118 81 Q HA -0.210 4.133 4.340 0.005 0.000 0.211 81 Q C 2.005 177.955 176.000 -0.082 0.000 0.998 81 Q CA 1.892 57.591 55.803 -0.173 0.000 0.872 81 Q CB -0.431 28.101 28.738 -0.345 0.000 0.925 81 Q HN 0.447 nan 8.270 nan 0.000 0.414 82 H N -0.590 118.483 119.070 0.006 0.000 2.551 82 H HA 0.191 4.750 4.556 0.005 0.000 0.266 82 H C 2.046 177.379 175.328 0.009 0.000 0.977 82 H CA 0.704 56.745 56.048 -0.012 0.000 1.163 82 H CB -0.547 29.160 29.762 -0.091 0.000 1.381 82 H HN 0.437 nan 8.280 nan 0.000 0.581 83 G N 2.483 111.345 108.800 0.103 0.000 2.574 83 G HA2 -0.270 3.694 3.960 0.005 0.000 0.220 83 G HA3 -0.270 3.694 3.960 0.005 0.000 0.220 83 G C -0.603 174.378 174.900 0.136 0.000 1.173 83 G CA 0.722 45.876 45.100 0.089 0.000 0.772 83 G HN 0.384 nan 8.290 nan 0.000 0.585 84 P HA -0.017 nan 4.420 nan 0.000 0.215 84 P C 2.284 179.699 177.300 0.191 0.000 1.157 84 P CA 2.084 65.329 63.100 0.242 0.000 0.863 84 P CB -0.248 31.607 31.700 0.259 0.000 0.787 85 A N -0.324 122.635 122.820 0.231 0.000 1.865 85 A HA -0.210 4.113 4.320 0.005 0.000 0.217 85 A C 2.195 179.877 177.584 0.163 0.000 1.191 85 A CA 1.875 54.041 52.037 0.215 0.000 0.623 85 A CB -1.790 17.248 19.000 0.064 0.000 0.826 85 A HN 0.186 nan 8.150 nan 0.000 0.444 86 L N -0.679 120.631 121.223 0.146 0.000 2.013 86 L HA -0.241 4.102 4.340 0.005 0.000 0.212 86 L C 2.363 179.274 176.870 0.068 0.000 1.073 86 L CA 2.509 57.435 54.840 0.144 0.000 0.753 86 L CB -0.638 41.445 42.059 0.040 0.000 0.890 86 L HN 0.355 nan 8.230 nan 0.000 0.432 87 Q N -0.657 119.163 119.800 0.033 0.000 2.124 87 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 87 Q C 2.238 178.086 176.000 -0.252 0.000 0.977 87 Q CA 1.749 57.553 55.803 0.001 0.000 0.850 87 Q CB -0.778 28.082 28.738 0.204 0.000 0.901 87 Q HN 0.525 nan 8.270 nan 0.000 0.429 88 L N 0.006 120.887 121.223 -0.570 0.000 1.955 88 L HA -0.169 4.174 4.340 0.005 0.000 0.213 88 L C 1.984 178.739 176.870 -0.191 0.000 1.072 88 L CA 1.937 56.304 54.840 -0.788 0.000 0.755 88 L CB -1.160 40.534 42.059 -0.609 0.000 0.888 88 L HN 0.334 nan 8.230 nan 0.000 0.432 89 W N 1.204 122.384 121.300 -0.200 0.000 2.283 89 W HA -0.347 4.316 4.660 0.005 0.000 0.335 89 W C 2.633 179.107 176.519 -0.076 0.000 1.313 89 W CA 2.802 60.093 57.345 -0.089 0.000 1.263 89 W CB -0.907 28.533 29.460 -0.034 0.000 1.141 89 W HN 0.214 nan 8.180 nan 0.000 0.468 90 K N -0.680 119.693 120.400 -0.046 0.000 2.074 90 K HA -0.225 4.099 4.320 0.005 0.000 0.209 90 K C 1.644 178.221 176.600 -0.039 0.000 1.048 90 K CA 2.022 58.216 56.287 -0.156 0.000 0.926 90 K CB -0.580 31.829 32.500 -0.151 0.000 0.713 90 K HN 0.051 nan 8.250 nan 0.000 0.444 91 D N 0.645 121.030 120.400 -0.025 0.000 2.144 91 D HA -0.109 4.534 4.640 0.005 0.000 0.199 91 D C 1.795 178.129 176.300 0.056 0.000 0.984 91 D CA 0.900 54.912 54.000 0.020 0.000 0.834 91 D CB -0.094 40.724 40.800 0.030 0.000 0.955 91 D HN 0.184 nan 8.370 nan 0.000 0.465 92 I N 0.884 121.481 120.570 0.044 0.000 2.179 92 I HA -0.223 3.950 4.170 0.005 0.000 0.242 92 I C 2.114 178.362 176.117 0.218 0.000 1.088 92 I CA 1.117 62.496 61.300 0.132 0.000 1.357 92 I CB -0.248 37.834 38.000 0.138 0.000 1.051 92 I HN 0.012 nan 8.210 nan 0.000 0.409 93 E N 0.513 120.812 120.200 0.165 0.000 2.153 93 E HA -0.282 4.071 4.350 0.005 0.000 0.194 93 E C 1.611 178.274 176.600 0.105 0.000 0.988 93 E CA 1.555 58.033 56.400 0.130 0.000 0.811 93 E CB -0.183 29.556 29.700 0.065 0.000 0.746 93 E HN 0.483 nan 8.360 nan 0.000 0.466 94 D N 0.025 120.482 120.400 0.096 0.000 2.144 94 D HA -0.216 4.427 4.640 0.005 0.000 0.199 94 D C 1.794 178.179 176.300 0.141 0.000 0.984 94 D CA 0.822 54.877 54.000 0.091 0.000 0.834 94 D CB -0.091 40.756 40.800 0.079 0.000 0.955 94 D HN 0.175 nan 8.370 nan 0.000 0.465 95 Y N 0.839 121.191 120.300 0.086 0.000 2.242 95 Y HA -0.085 4.468 4.550 0.006 0.000 0.291 95 Y C 1.356 177.332 175.900 0.127 0.000 1.137 95 Y CA 1.555 59.733 58.100 0.131 0.000 1.181 95 Y CB -0.153 38.434 38.460 0.212 0.000 0.989 95 Y HN -0.076 nan 8.280 nan 0.000 0.527 96 D N -1.088 119.397 120.400 0.142 0.000 2.378 96 D HA -0.046 4.597 4.640 0.005 0.000 0.227 96 D C 1.065 177.365 176.300 -0.001 0.000 1.012 96 D CA 1.199 55.236 54.000 0.062 0.000 0.905 96 D CB 0.084 40.974 40.800 0.151 0.000 0.895 96 D HN 0.311 nan 8.370 nan 0.000 0.532 97 T N -0.734 113.814 114.554 -0.010 0.000 3.058 97 T HA 0.352 4.706 4.350 0.005 0.000 0.278 97 T C 0.454 175.137 174.700 -0.028 0.000 0.974 97 T CA -0.300 61.795 62.100 -0.008 0.000 0.893 97 T CB 0.870 69.745 68.868 0.012 0.000 1.138 97 T HN 0.065 nan 8.240 nan 0.000 0.529 98 A N 1.351 124.131 122.820 -0.067 0.000 2.351 98 A HA 0.456 4.779 4.320 0.005 0.000 0.257 98 A C 0.002 177.546 177.584 -0.067 0.000 1.087 98 A CA -0.446 51.556 52.037 -0.057 0.000 0.798 98 A CB 0.220 19.182 19.000 -0.063 0.000 1.033 98 A HN 0.210 nan 8.150 nan 0.000 0.488 99 D N 0.851 121.230 120.400 -0.035 0.000 2.472 99 D HA -0.028 4.615 4.640 0.005 0.000 0.237 99 D C 0.472 176.748 176.300 -0.040 0.000 1.141 99 D CA 0.208 54.190 54.000 -0.029 0.000 0.875 99 D CB 0.770 41.562 40.800 -0.012 0.000 1.192 99 D HN 0.514 nan 8.370 nan 0.000 0.450 100 D N 1.873 122.251 120.400 -0.037 0.000 2.190 100 D HA -0.171 4.473 4.640 0.005 0.000 0.200 100 D C 1.774 178.068 176.300 -0.010 0.000 0.992 100 D CA 0.961 54.940 54.000 -0.035 0.000 0.854 100 D CB 0.153 40.940 40.800 -0.020 0.000 0.936 100 D HN 0.487 nan 8.370 nan 0.000 0.462 101 A N 0.240 123.058 122.820 -0.002 0.000 1.940 101 A HA -0.153 4.170 4.320 0.005 0.000 0.219 101 A C 2.159 179.758 177.584 0.025 0.000 1.176 101 A CA 1.052 53.096 52.037 0.011 0.000 0.631 101 A CB -0.472 18.533 19.000 0.008 0.000 0.814 101 A HN 0.227 nan 8.150 nan 0.000 0.446 102 L N -0.955 120.282 121.223 0.024 0.000 2.592 102 L HA 0.112 4.455 4.340 0.005 0.000 0.227 102 L C 2.365 179.289 176.870 0.089 0.000 1.127 102 L CA 0.244 55.114 54.840 0.049 0.000 0.884 102 L CB -0.125 41.959 42.059 0.042 0.000 1.065 102 L HN 0.270 nan 8.230 nan 0.000 0.457 103 R N 0.331 120.873 120.500 0.069 0.000 2.070 103 R HA -0.137 4.206 4.340 0.005 0.000 0.233 103 R C -0.349 176.157 176.300 0.344 0.000 1.137 103 R CA 1.473 57.666 56.100 0.154 0.000 0.945 103 R CB -1.786 28.509 30.300 -0.008 0.000 0.845 103 R HN 0.295 nan 8.270 nan 0.000 0.430 104 P HA -0.245 nan 4.420 nan 0.000 0.216 104 P C 1.169 178.571 177.300 0.171 0.000 1.157 104 P CA 1.727 64.933 63.100 0.177 0.000 0.880 104 P CB -0.118 31.645 31.700 0.106 0.000 0.791 105 Q N -0.322 119.564 119.800 0.143 0.000 2.123 105 Q HA -0.068 4.275 4.340 0.005 0.000 0.199 105 Q C 1.949 178.032 176.000 0.138 0.000 0.966 105 Q CA 1.169 57.040 55.803 0.114 0.000 0.845 105 Q CB -0.752 28.036 28.738 0.083 0.000 0.907 105 Q HN 0.152 nan 8.270 nan 0.000 0.439 106 K N 0.793 121.313 120.400 0.200 0.000 2.147 106 K HA -0.064 4.259 4.320 0.005 0.000 0.205 106 K C 2.189 178.908 176.600 0.197 0.000 1.049 106 K CA 1.167 57.591 56.287 0.229 0.000 0.936 106 K CB -0.208 32.499 32.500 0.345 0.000 0.722 106 K HN 0.347 nan 8.250 nan 0.000 0.446 107 A N 1.249 124.216 122.820 0.245 0.000 1.930 107 A HA -0.215 4.108 4.320 0.005 0.000 0.217 107 A C 2.119 179.787 177.584 0.139 0.000 1.175 107 A CA 1.236 53.385 52.037 0.186 0.000 0.627 107 A CB -0.398 18.740 19.000 0.230 0.000 0.815 107 A HN 0.335 nan 8.150 nan 0.000 0.443 108 Q N -0.345 119.525 119.800 0.118 0.000 1.948 108 Q HA -0.148 4.195 4.340 0.005 0.000 0.205 108 Q C 2.234 178.258 176.000 0.039 0.000 0.992 108 Q CA 1.894 57.742 55.803 0.075 0.000 0.849 108 Q CB -0.424 28.354 28.738 0.067 0.000 0.918 108 Q HN 0.547 nan 8.270 nan 0.000 0.421 109 A N 0.782 123.623 122.820 0.035 0.000 2.042 109 A HA -0.217 4.106 4.320 0.005 0.000 0.222 109 A C 2.042 179.609 177.584 -0.030 0.000 1.167 109 A CA 1.568 53.605 52.037 0.000 0.000 0.649 109 A CB -0.833 18.176 19.000 0.017 0.000 0.809 109 A HN 0.585 nan 8.150 nan 0.000 0.457 110 L N -1.330 119.887 121.223 -0.010 0.000 2.072 110 L HA -0.101 4.242 4.340 0.005 0.000 0.205 110 L C 2.702 179.560 176.870 -0.019 0.000 1.079 110 L CA 1.301 56.129 54.840 -0.019 0.000 0.752 110 L CB -0.197 41.718 42.059 -0.241 0.000 0.906 110 L HN 0.326 nan 8.230 nan 0.000 0.436 111 R N -0.423 120.063 120.500 -0.022 0.000 2.090 111 R HA -0.052 4.291 4.340 0.005 0.000 0.228 111 R C 2.346 178.649 176.300 0.005 0.000 1.110 111 R CA 1.135 57.247 56.100 0.019 0.000 0.973 111 R CB -0.503 29.837 30.300 0.067 0.000 0.869 111 R HN 0.447 nan 8.270 nan 0.000 0.440 112 A N 1.106 123.912 122.820 -0.023 0.000 1.940 112 A HA -0.127 4.196 4.320 0.005 0.000 0.219 112 A C 2.242 179.755 177.584 -0.118 0.000 1.176 112 A CA 1.870 53.878 52.037 -0.049 0.000 0.631 112 A CB -0.510 18.462 19.000 -0.046 0.000 0.814 112 A HN 0.402 nan 8.150 nan 0.000 0.446 113 A N -2.795 119.875 122.820 -0.250 0.000 2.081 113 A HA 0.323 4.646 4.320 0.005 0.000 0.214 113 A C 1.526 178.672 177.584 -0.730 0.000 1.158 113 A CA 1.042 52.740 52.037 -0.565 0.000 0.724 113 A CB -0.178 18.308 19.000 -0.856 0.000 0.826 113 A HN 0.614 nan 8.150 nan 0.000 0.463 114 Y N -2.364 117.930 120.300 -0.010 0.000 2.476 114 Y HA 0.381 4.934 4.550 0.005 0.000 0.261 114 Y C 1.390 177.262 175.900 -0.048 0.000 1.077 114 Y CA -0.181 57.892 58.100 -0.045 0.000 1.240 114 Y CB 0.529 38.919 38.460 -0.116 0.000 1.317 114 Y HN 0.098 nan 8.280 nan 0.000 0.540 115 L N -0.460 120.851 121.223 0.146 0.000 2.609 115 L HA 0.220 4.563 4.340 0.005 0.000 0.230 115 L C 0.165 177.207 176.870 0.286 0.000 1.064 115 L CA 0.215 55.154 54.840 0.164 0.000 0.873 115 L CB 0.411 42.520 42.059 0.083 0.000 1.139 115 L HN -0.025 nan 8.230 nan 0.000 0.490 116 E N 1.809 122.124 120.200 0.190 0.000 2.324 116 E HA 0.038 4.391 4.350 0.005 0.000 0.271 116 E C -1.739 174.859 176.600 -0.004 0.000 1.028 116 E CA -1.632 54.818 56.400 0.084 0.000 0.890 116 E CB 0.842 30.549 29.700 0.012 0.000 1.004 116 E HN -0.019 nan 8.360 nan 0.000 0.431 117 P HA -0.182 nan 4.420 nan 0.000 0.228 117 P C 0.817 177.729 177.300 -0.647 0.000 1.151 117 P CA 0.973 63.370 63.100 -1.172 0.000 0.770 117 P CB 0.279 31.518 31.700 -0.769 0.000 0.786 118 Q N 0.283 119.910 119.800 -0.290 0.000 1.941 118 Q HA -0.025 4.318 4.340 0.005 0.000 0.201 118 Q C 1.241 177.184 176.000 -0.094 0.000 0.982 118 Q CA 0.896 56.602 55.803 -0.161 0.000 0.839 118 Q CB -1.473 27.206 28.738 -0.098 0.000 0.904 118 Q HN 0.141 nan 8.270 nan 0.000 0.427 119 A N 1.576 124.371 122.820 -0.042 0.000 2.632 119 A HA -0.183 4.140 4.320 0.005 0.000 0.229 119 A C 1.222 178.826 177.584 0.034 0.000 1.047 119 A CA 0.539 52.569 52.037 -0.011 0.000 0.754 119 A CB 0.046 19.029 19.000 -0.029 0.000 0.969 119 A HN 0.405 nan 8.150 nan 0.000 0.509 120 Q N 0.654 120.460 119.800 0.010 0.000 2.077 120 Q HA -0.153 4.190 4.340 0.005 0.000 0.206 120 Q C 1.077 177.128 176.000 0.085 0.000 0.989 120 Q CA 1.877 57.701 55.803 0.036 0.000 0.853 120 Q CB -0.265 28.481 28.738 0.013 0.000 0.907 120 Q HN 0.768 nan 8.270 nan 0.000 0.418 121 L N 0.809 122.065 121.223 0.055 0.000 2.715 121 L HA 0.150 4.493 4.340 0.005 0.000 0.238 121 L C 0.128 177.123 176.870 0.208 0.000 1.212 121 L CA -0.803 54.112 54.840 0.125 0.000 1.017 121 L CB -0.347 41.745 42.059 0.055 0.000 1.269 121 L HN 0.145 nan 8.230 nan 0.000 0.452 122 F N 0.473 120.447 119.950 0.039 0.000 2.602 122 F HA -0.040 4.489 4.527 0.004 0.000 0.367 122 F C 0.542 176.370 175.800 0.047 0.000 1.126 122 F CA -0.335 57.682 58.000 0.029 0.000 1.321 122 F CB 0.458 39.452 39.000 -0.010 0.000 1.094 122 F HN -0.049 nan 8.300 nan 0.000 0.594 123 C N 6.466 125.189 119.300 -0.962 0.000 2.125 123 C HA 0.178 4.642 4.460 0.005 0.000 0.355 123 C C 1.553 175.850 174.990 -1.155 0.000 1.047 123 C CA 0.052 58.556 59.018 -0.857 0.000 1.501 123 C CB -1.306 25.879 27.740 -0.924 0.000 1.783 123 C HN 0.963 nan 8.230 nan 0.000 0.455 124 S N 1.230 116.605 115.700 -0.540 0.000 2.469 124 S HA -0.190 4.283 4.470 0.005 0.000 0.238 124 S C 1.159 175.647 174.600 -0.187 0.000 0.998 124 S CA 0.978 59.072 58.200 -0.178 0.000 0.957 124 S CB -0.560 62.735 63.200 0.159 0.000 0.764 124 S HN 0.823 nan 8.310 nan 0.000 0.514 125 F N 0.852 120.642 119.950 -0.266 0.000 2.710 125 F HA 0.454 4.983 4.527 0.004 0.000 0.298 125 F C 0.453 176.102 175.800 -0.252 0.000 1.137 125 F CA -0.726 57.093 58.000 -0.303 0.000 1.444 125 F CB -0.545 38.031 39.000 -0.707 0.000 1.111 125 F HN 0.003 nan 8.300 nan 0.000 0.580 126 L N 3.540 124.279 121.223 -0.806 0.000 2.325 126 L HA 0.156 4.499 4.340 0.005 0.000 0.284 126 L C -0.235 176.491 176.870 -0.240 0.000 1.089 126 L CA -0.661 53.869 54.840 -0.516 0.000 0.836 126 L CB -0.075 41.603 42.059 -0.635 0.000 1.184 126 L HN 0.243 nan 8.230 nan 0.000 0.444 127 D N 2.230 122.562 120.400 -0.114 0.000 2.488 127 D HA 0.067 4.711 4.640 0.005 0.000 0.238 127 D C 1.174 177.449 176.300 -0.042 0.000 1.138 127 D CA 0.166 54.137 54.000 -0.049 0.000 0.873 127 D CB 1.205 41.994 40.800 -0.018 0.000 1.183 127 D HN 0.540 nan 8.370 nan 0.000 0.458 128 A N 2.325 125.140 122.820 -0.009 0.000 1.948 128 A HA -0.326 3.997 4.320 0.005 0.000 0.220 128 A C 2.043 179.628 177.584 0.002 0.000 1.177 128 A CA 1.784 53.827 52.037 0.009 0.000 0.636 128 A CB -0.840 18.176 19.000 0.026 0.000 0.815 128 A HN 0.854 nan 8.150 nan 0.000 0.449 129 E N -0.835 119.364 120.200 -0.001 0.000 2.118 129 E HA -0.181 4.172 4.350 0.005 0.000 0.195 129 E C 1.901 178.499 176.600 -0.003 0.000 0.992 129 E CA 1.689 58.090 56.400 0.000 0.000 0.804 129 E CB -0.144 29.557 29.700 0.001 0.000 0.741 129 E HN 0.580 nan 8.360 nan 0.000 0.458 130 T N 0.367 114.913 114.554 -0.015 0.000 2.777 130 T HA -0.088 4.265 4.350 0.005 0.000 0.266 130 T C 1.941 176.632 174.700 -0.016 0.000 1.040 130 T CA 1.151 63.240 62.100 -0.018 0.000 1.141 130 T CB -0.056 68.790 68.868 -0.038 0.000 0.868 130 T HN 0.033 nan 8.240 nan 0.000 0.444 131 V N 1.889 121.786 119.914 -0.028 0.000 2.343 131 V HA -0.171 3.952 4.120 0.005 0.000 0.247 131 V C 2.874 178.981 176.094 0.022 0.000 1.051 131 V CA 1.623 63.916 62.300 -0.012 0.000 1.036 131 V CB -1.309 30.512 31.823 -0.003 0.000 0.654 131 V HN 0.507 nan 8.190 nan 0.000 0.451 132 A N 0.249 123.080 122.820 0.019 0.000 1.851 132 A HA -0.265 4.058 4.320 0.005 0.000 0.216 132 A C 2.409 180.006 177.584 0.022 0.000 1.195 132 A CA 2.158 54.208 52.037 0.022 0.000 0.622 132 A CB -0.585 18.423 19.000 0.015 0.000 0.831 132 A HN 0.488 nan 8.150 nan 0.000 0.444 133 R N -0.755 119.755 120.500 0.016 0.000 2.083 133 R HA -0.148 4.195 4.340 0.005 0.000 0.237 133 R C 2.475 178.789 176.300 0.024 0.000 1.137 133 R CA 1.357 57.464 56.100 0.012 0.000 0.951 133 R CB -0.553 29.752 30.300 0.007 0.000 0.851 133 R HN 0.536 nan 8.270 nan 0.000 0.434 134 A N 0.834 123.688 122.820 0.056 0.000 1.972 134 A HA -0.188 4.135 4.320 0.005 0.000 0.219 134 A C 2.111 179.786 177.584 0.152 0.000 1.169 134 A CA 1.366 53.483 52.037 0.134 0.000 0.635 134 A CB -0.330 18.768 19.000 0.163 0.000 0.810 134 A HN 0.121 nan 8.150 nan 0.000 0.446 135 R N -0.114 120.441 120.500 0.092 0.000 2.092 135 R HA 0.066 4.409 4.340 0.005 0.000 0.231 135 R C 0.927 177.258 176.300 0.052 0.000 1.119 135 R CA 1.194 57.342 56.100 0.081 0.000 0.970 135 R CB -0.394 29.939 30.300 0.056 0.000 0.864 135 R HN 0.388 nan 8.270 nan 0.000 0.440 136 A N 0.314 123.148 122.820 0.023 0.000 2.478 136 A HA 0.536 4.859 4.320 0.005 0.000 0.327 136 A C 0.009 177.573 177.584 -0.034 0.000 1.431 136 A CA -0.297 51.739 52.037 -0.000 0.000 1.014 136 A CB 0.378 19.377 19.000 -0.000 0.000 1.143 136 A HN 0.327 nan 8.150 nan 0.000 0.532 137 G N 1.767 110.537 108.800 -0.050 0.000 2.360 137 G HA2 0.501 4.464 3.960 0.005 0.000 0.279 137 G HA3 0.501 4.464 3.960 0.005 0.000 0.279 137 G C 0.619 175.465 174.900 -0.090 0.000 1.189 137 G CA 0.408 45.436 45.100 -0.120 0.000 0.941 137 G HN 1.061 nan 8.290 nan 0.000 0.445 138 A N 3.032 125.786 122.820 -0.109 0.000 3.720 138 A HA 0.870 5.193 4.320 0.005 0.000 0.157 138 A C 1.384 178.938 177.584 -0.051 0.000 1.736 138 A CA 0.745 52.743 52.037 -0.065 0.000 1.289 138 A CB -0.453 18.513 19.000 -0.057 0.000 1.598 138 A HN 1.111 nan 8.150 nan 0.000 0.692 139 G N -1.568 107.212 108.800 -0.032 0.000 3.247 139 G HA2 0.457 4.420 3.960 0.005 0.000 0.163 139 G HA3 0.457 4.420 3.960 0.005 0.000 0.163 139 G C -1.192 173.717 174.900 0.015 0.000 1.206 139 G CA -0.205 44.894 45.100 -0.001 0.000 0.918 139 G HN 0.450 nan 8.290 nan 0.000 0.625 140 D N 0.679 121.097 120.400 0.031 0.000 2.434 140 D HA 0.414 5.057 4.640 0.005 0.000 0.252 140 D C 1.093 177.417 176.300 0.040 0.000 1.185 140 D CA 1.753 55.780 54.000 0.046 0.000 0.886 140 D CB 0.806 41.637 40.800 0.051 0.000 1.148 140 D HN 0.958 nan 8.370 nan 0.000 0.483 141 G N 2.027 110.864 108.800 0.062 0.000 2.138 141 G HA2 -0.272 3.691 3.960 0.005 0.000 0.193 141 G HA3 -0.272 3.691 3.960 0.005 0.000 0.193 141 G C 0.906 175.809 174.900 0.006 0.000 0.998 141 G CA 0.204 45.334 45.100 0.050 0.000 0.668 141 G HN 0.474 nan 8.290 nan 0.000 0.516 142 L N 0.157 121.355 121.223 -0.041 0.000 1.956 142 L HA 0.194 4.537 4.340 0.005 0.000 0.216 142 L C 2.122 178.764 176.870 -0.380 0.000 1.073 142 L CA 2.539 57.196 54.840 -0.304 0.000 0.762 142 L CB -0.815 40.917 42.059 -0.545 0.000 0.889 142 L HN 0.292 nan 8.230 nan 0.000 0.433 143 F N -1.001 118.967 119.950 0.029 0.000 2.645 143 F HA 0.143 4.673 4.527 0.005 0.000 0.300 143 F C 2.053 177.872 175.800 0.030 0.000 1.115 143 F CA -0.413 57.582 58.000 -0.008 0.000 1.355 143 F CB -0.216 38.744 39.000 -0.067 0.000 1.026 143 F HN 0.165 nan 8.300 nan 0.000 0.536 144 Q N 1.350 121.241 119.800 0.151 0.000 2.061 144 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 144 Q C -0.291 175.758 176.000 0.080 0.000 0.984 144 Q CA 1.619 57.490 55.803 0.113 0.000 0.846 144 Q CB -1.662 27.122 28.738 0.076 0.000 0.902 144 Q HN 0.287 nan 8.270 nan 0.000 0.421 145 P HA -0.096 nan 4.420 nan 0.000 0.225 145 P C 1.554 178.883 177.300 0.048 0.000 1.156 145 P CA 0.639 63.764 63.100 0.042 0.000 0.787 145 P CB -0.009 31.707 31.700 0.026 0.000 0.802 146 L N 0.202 121.475 121.223 0.084 0.000 1.994 146 L HA -0.109 4.234 4.340 0.005 0.000 0.208 146 L C 2.367 179.262 176.870 0.041 0.000 1.071 146 L CA 1.641 56.522 54.840 0.068 0.000 0.745 146 L CB -1.795 40.339 42.059 0.126 0.000 0.892 146 L HN -0.146 nan 8.230 nan 0.000 0.431 147 L N -0.338 120.924 121.223 0.064 0.000 2.079 147 L HA -0.211 4.132 4.340 0.005 0.000 0.210 147 L C 2.669 179.525 176.870 -0.023 0.000 1.081 147 L CA 1.729 56.584 54.840 0.025 0.000 0.752 147 L CB -0.638 41.464 42.059 0.071 0.000 0.896 147 L HN 0.265 nan 8.230 nan 0.000 0.433 148 R N -1.051 119.449 120.500 0.000 0.000 2.092 148 R HA -0.066 4.277 4.340 0.005 0.000 0.231 148 R C 2.218 178.513 176.300 -0.008 0.000 1.119 148 R CA 1.145 57.236 56.100 -0.015 0.000 0.970 148 R CB -0.377 29.923 30.300 0.001 0.000 0.864 148 R HN 0.548 nan 8.270 nan 0.000 0.440 149 A N 0.172 123.001 122.820 0.015 0.000 1.929 149 A HA -0.076 4.247 4.320 0.005 0.000 0.216 149 A C 2.217 179.867 177.584 0.109 0.000 1.176 149 A CA 1.087 53.151 52.037 0.045 0.000 0.628 149 A CB -0.329 18.688 19.000 0.028 0.000 0.816 149 A HN 0.123 nan 8.150 nan 0.000 0.444 150 V N 0.407 120.379 119.914 0.097 0.000 2.295 150 V HA -0.266 3.857 4.120 0.005 0.000 0.246 150 V C 2.529 178.597 176.094 -0.044 0.000 1.049 150 V CA 1.972 64.359 62.300 0.145 0.000 1.024 150 V CB -0.854 30.998 31.823 0.049 0.000 0.648 150 V HN 0.563 nan 8.190 nan 0.000 0.447 151 L N 0.050 121.177 121.223 -0.161 0.000 2.141 151 L HA -0.086 4.257 4.340 0.005 0.000 0.209 151 L C 2.731 179.529 176.870 -0.119 0.000 1.094 151 L CA 1.320 56.028 54.840 -0.219 0.000 0.763 151 L CB -0.835 41.080 42.059 -0.241 0.000 0.908 151 L HN 0.370 nan 8.230 nan 0.000 0.437 152 A N -0.361 122.421 122.820 -0.064 0.000 1.933 152 A HA -0.281 4.042 4.320 0.005 0.000 0.218 152 A C 2.110 179.631 177.584 -0.104 0.000 1.175 152 A CA 1.867 53.865 52.037 -0.065 0.000 0.628 152 A CB -0.708 18.287 19.000 -0.008 0.000 0.814 152 A HN 0.504 nan 8.150 nan 0.000 0.444 153 H N -0.007 118.966 119.070 -0.161 0.000 2.326 153 H HA 0.043 4.601 4.556 0.004 0.000 0.301 153 H C 1.684 176.795 175.328 -0.361 0.000 1.081 153 H CA 1.883 57.787 56.048 -0.240 0.000 1.334 153 H CB -0.345 29.210 29.762 -0.345 0.000 1.385 153 H HN 0.332 nan 8.280 nan 0.000 0.504 154 L N -0.401 120.528 121.223 -0.490 0.000 2.191 154 L HA -0.072 4.271 4.340 0.005 0.000 0.212 154 L C 2.600 178.959 176.870 -0.851 0.000 1.103 154 L CA 1.061 55.578 54.840 -0.538 0.000 0.769 154 L CB -0.553 41.381 42.059 -0.208 0.000 0.908 154 L HN 0.495 nan 8.230 nan 0.000 0.438 155 G N -1.446 106.659 108.800 -1.160 0.000 2.679 155 G HA2 -0.097 3.866 3.960 0.005 0.000 0.212 155 G HA3 -0.097 3.866 3.960 0.005 0.000 0.212 155 G C 1.308 175.795 174.900 -0.688 0.000 1.137 155 G CA 0.094 44.210 45.100 -1.641 0.000 0.787 155 G HN 0.212 nan 8.290 nan 0.000 0.534 156 Q N 0.339 119.856 119.800 -0.471 0.000 2.790 156 Q HA 0.422 4.765 4.340 0.005 0.000 0.390 156 Q C 2.742 178.624 176.000 -0.197 0.000 1.110 156 Q CA 0.534 56.182 55.803 -0.258 0.000 0.493 156 Q CB -1.094 27.519 28.738 -0.208 0.000 4.965 156 Q HN 0.121 nan 8.270 nan 0.000 0.328 157 A N 1.704 124.414 122.820 -0.182 0.000 1.883 157 A HA -0.126 4.197 4.320 0.005 0.000 0.217 157 A C -0.527 177.001 177.584 -0.092 0.000 1.186 157 A CA 1.886 53.862 52.037 -0.101 0.000 0.624 157 A CB -1.852 17.127 19.000 -0.036 0.000 0.822 157 A HN 0.367 nan 8.150 nan 0.000 0.444 158 P HA -0.185 nan 4.420 nan 0.000 0.216 158 P C 1.446 178.775 177.300 0.049 0.000 1.153 158 P CA 1.243 64.226 63.100 -0.195 0.000 0.858 158 P CB -0.160 31.217 31.700 -0.538 0.000 0.789 159 F N 0.573 120.406 119.950 -0.195 0.000 2.146 159 F HA -0.152 4.378 4.527 0.005 0.000 0.298 159 F C 2.263 177.989 175.800 -0.124 0.000 1.096 159 F CA 1.513 59.397 58.000 -0.193 0.000 1.275 159 F CB -0.979 37.692 39.000 -0.548 0.000 1.008 159 F HN -0.192 nan 8.300 nan 0.000 0.480 160 Q N 0.766 120.392 119.800 -0.289 0.000 2.170 160 Q HA -0.172 4.171 4.340 0.005 0.000 0.203 160 Q C 2.074 177.906 176.000 -0.280 0.000 0.976 160 Q CA 2.005 57.594 55.803 -0.356 0.000 0.858 160 Q CB -0.255 28.374 28.738 -0.182 0.000 0.907 160 Q HN 0.593 nan 8.270 nan 0.000 0.433 161 E N -1.015 119.100 120.200 -0.142 0.000 2.028 161 E HA -0.167 4.186 4.350 0.005 0.000 0.191 161 E C 1.639 178.053 176.600 -0.310 0.000 0.988 161 E CA 0.942 57.312 56.400 -0.051 0.000 0.799 161 E CB -0.337 29.523 29.700 0.268 0.000 0.755 161 E HN 0.355 nan 8.360 nan 0.000 0.447 162 F N 1.992 121.407 119.950 -0.892 0.000 2.063 162 F HA -0.287 4.242 4.527 0.005 0.000 0.298 162 F C 1.873 177.381 175.800 -0.487 0.000 1.105 162 F CA 1.610 58.973 58.000 -1.062 0.000 1.215 162 F CB -0.301 38.342 39.000 -0.595 0.000 0.972 162 F HN -0.066 nan 8.300 nan 0.000 0.483 163 L N -0.412 120.417 121.223 -0.657 0.000 2.261 163 L HA -0.187 4.156 4.340 0.005 0.000 0.216 163 L C 1.303 177.877 176.870 -0.493 0.000 1.114 163 L CA 1.377 55.690 54.840 -0.878 0.000 0.777 163 L CB -0.717 40.775 42.059 -0.945 0.000 0.910 163 L HN 0.138 nan 8.230 nan 0.000 0.440 164 D N -0.512 119.707 120.400 -0.301 0.000 2.368 164 D HA 0.050 4.693 4.640 0.005 0.000 0.218 164 D C 0.723 177.013 176.300 -0.016 0.000 1.112 164 D CA 0.080 54.010 54.000 -0.116 0.000 0.834 164 D CB 0.376 41.136 40.800 -0.067 0.000 0.953 164 D HN 0.224 nan 8.370 nan 0.000 0.505 165 S N -1.462 114.211 115.700 -0.045 0.000 2.726 165 S HA 0.373 4.846 4.470 0.005 0.000 0.308 165 S C 1.303 175.957 174.600 0.091 0.000 1.115 165 S CA -0.720 57.550 58.200 0.116 0.000 0.965 165 S CB 1.155 64.531 63.200 0.292 0.000 1.145 165 S HN 0.014 nan 8.310 nan 0.000 0.532 166 L N 0.014 121.302 121.223 0.107 0.000 2.109 166 L HA -0.023 4.320 4.340 0.005 0.000 0.207 166 L C 2.133 178.989 176.870 -0.023 0.000 1.086 166 L CA 1.182 56.016 54.840 -0.010 0.000 0.760 166 L CB -0.757 41.227 42.059 -0.125 0.000 0.910 166 L HN 0.753 nan 8.230 nan 0.000 0.437 167 Y N -0.778 119.593 120.300 0.119 0.000 2.151 167 Y HA -0.347 4.205 4.550 0.005 0.000 0.284 167 Y C 2.450 178.385 175.900 0.058 0.000 1.166 167 Y CA 1.989 60.213 58.100 0.207 0.000 1.163 167 Y CB -0.680 38.037 38.460 0.428 0.000 0.974 167 Y HN 0.097 nan 8.280 nan 0.000 0.511 168 F N 0.150 119.847 119.950 -0.421 0.000 2.186 168 F HA -0.169 4.362 4.527 0.006 0.000 0.299 168 F C 1.840 177.654 175.800 0.024 0.000 1.090 168 F CA 1.228 58.939 58.000 -0.482 0.000 1.307 168 F CB -0.513 38.016 39.000 -0.786 0.000 1.019 168 F HN -0.068 nan 8.300 nan 0.000 0.489 169 L N -0.103 121.036 121.223 -0.140 0.000 2.131 169 L HA -0.187 4.156 4.340 0.005 0.000 0.210 169 L C 2.549 179.383 176.870 -0.060 0.000 1.092 169 L CA 1.323 56.067 54.840 -0.160 0.000 0.759 169 L CB -0.691 41.348 42.059 -0.034 0.000 0.903 169 L HN 0.112 nan 8.230 nan 0.000 0.435 170 R N 0.459 121.010 120.500 0.084 0.000 2.092 170 R HA -0.203 4.140 4.340 0.005 0.000 0.231 170 R C 2.159 178.686 176.300 0.378 0.000 1.119 170 R CA 1.433 57.662 56.100 0.215 0.000 0.970 170 R CB -0.776 29.722 30.300 0.331 0.000 0.864 170 R HN 0.242 nan 8.270 nan 0.000 0.440 171 F N 0.301 120.395 119.950 0.239 0.000 2.216 171 F HA -0.072 4.458 4.527 0.005 0.000 0.300 171 F C 1.458 177.357 175.800 0.165 0.000 1.085 171 F CA 1.367 59.549 58.000 0.304 0.000 1.326 171 F CB -0.059 39.116 39.000 0.292 0.000 1.027 171 F HN 0.021 nan 8.300 nan 0.000 0.497 172 L N -0.215 120.949 121.223 -0.099 0.000 2.109 172 L HA -0.193 4.150 4.340 0.005 0.000 0.207 172 L C 2.462 179.307 176.870 -0.041 0.000 1.086 172 L CA 1.142 55.883 54.840 -0.165 0.000 0.760 172 L CB -0.798 41.126 42.059 -0.226 0.000 0.910 172 L HN 0.216 nan 8.230 nan 0.000 0.437 173 Q N -0.803 118.986 119.800 -0.017 0.000 2.050 173 Q HA -0.235 4.108 4.340 0.005 0.000 0.202 173 Q C 2.120 178.176 176.000 0.094 0.000 0.980 173 Q CA 2.053 57.840 55.803 -0.026 0.000 0.840 173 Q CB -0.311 28.337 28.738 -0.150 0.000 0.898 173 Q HN 0.513 nan 8.270 nan 0.000 0.424 174 W N 1.392 122.755 121.300 0.105 0.000 2.358 174 W HA -0.146 4.517 4.660 0.005 0.000 0.303 174 W C 2.218 178.784 176.519 0.078 0.000 1.208 174 W CA 0.470 57.927 57.345 0.187 0.000 1.274 174 W CB 0.100 29.693 29.460 0.222 0.000 1.138 174 W HN -0.013 nan 8.180 nan 0.000 0.515 175 K N -0.932 119.511 120.400 0.071 0.000 2.280 175 K HA -0.198 4.126 4.320 0.005 0.000 0.202 175 K C 1.498 178.080 176.600 -0.031 0.000 1.047 175 K CA 1.216 57.442 56.287 -0.102 0.000 0.942 175 K CB -0.945 31.374 32.500 -0.302 0.000 0.739 175 K HN 0.394 nan 8.250 nan 0.000 0.457 176 W N 0.769 122.008 121.300 -0.102 0.000 2.443 176 W HA -0.094 4.569 4.660 0.005 0.000 0.296 176 W C 1.785 178.236 176.519 -0.113 0.000 1.202 176 W CA 0.421 57.703 57.345 -0.105 0.000 1.312 176 W CB -0.234 29.172 29.460 -0.091 0.000 1.120 176 W HN -0.008 nan 8.180 nan 0.000 0.536 177 L N 1.430 122.755 121.223 0.170 0.000 2.083 177 L HA -0.155 4.188 4.340 0.005 0.000 0.209 177 L C 2.356 178.972 176.870 -0.423 0.000 1.083 177 L CA 2.485 57.325 54.840 -0.001 0.000 0.752 177 L CB -1.091 41.187 42.059 0.365 0.000 0.899 177 L HN 0.226 nan 8.230 nan 0.000 0.433 178 E N -0.722 119.114 120.200 -0.606 0.000 2.106 178 E HA -0.196 4.157 4.350 0.005 0.000 0.192 178 E C 1.902 177.983 176.600 -0.865 0.000 0.984 178 E CA 0.979 56.599 56.400 -1.301 0.000 0.806 178 E CB -0.081 29.127 29.700 -0.820 0.000 0.750 178 E HN 0.576 nan 8.360 nan 0.000 0.458 179 A N 0.689 123.140 122.820 -0.616 0.000 2.208 179 A HA 0.001 4.325 4.320 0.005 0.000 0.209 179 A C 0.839 178.094 177.584 -0.548 0.000 1.161 179 A CA 0.028 51.758 52.037 -0.511 0.000 0.782 179 A CB 0.056 18.812 19.000 -0.407 0.000 0.816 179 A HN 0.160 nan 8.150 nan 0.000 0.477 180 Q N 0.943 120.343 119.800 -0.668 0.000 2.421 180 Q HA 0.213 4.556 4.340 0.005 0.000 0.255 180 Q C -2.408 173.335 176.000 -0.429 0.000 1.013 180 Q CA -2.001 53.459 55.803 -0.571 0.000 0.895 180 Q CB -0.090 28.292 28.738 -0.592 0.000 1.271 180 Q HN 0.261 nan 8.270 nan 0.000 0.460 181 P HA 0.044 nan 4.420 nan 0.000 0.266 181 P C -0.737 176.303 177.300 -0.433 0.000 1.215 181 P CA 0.541 63.486 63.100 -0.259 0.000 0.763 181 P CB 0.224 31.852 31.700 -0.120 0.000 0.806 182 M N 3.056 122.292 119.600 -0.606 0.000 1.956 182 M HA 0.369 4.852 4.480 0.005 0.000 0.256 182 M C 0.567 176.534 176.300 -0.555 0.000 0.869 182 M CA -0.235 54.331 55.300 -1.224 0.000 0.886 182 M CB 2.164 33.948 32.600 -1.360 0.000 1.739 182 M HN 0.353 nan 8.290 nan 0.000 0.381 183 G N 1.052 109.598 108.800 -0.422 0.000 3.099 183 G HA2 0.305 4.268 3.960 0.005 0.000 0.151 183 G HA3 0.305 4.268 3.960 0.005 0.000 0.151 183 G C 0.604 175.016 174.900 -0.814 0.000 1.265 183 G CA -0.123 44.556 45.100 -0.702 0.000 0.981 183 G HN 0.735 nan 8.290 nan 0.000 0.601 184 E N 0.359 120.008 120.200 -0.918 0.000 2.085 184 E HA -0.202 4.152 4.350 0.005 0.000 0.194 184 E C 1.454 178.020 176.600 -0.058 0.000 0.994 184 E CA 1.879 58.028 56.400 -0.419 0.000 0.801 184 E CB -0.416 29.218 29.700 -0.111 0.000 0.743 184 E HN 0.501 nan 8.360 nan 0.000 0.453 185 D N -0.155 120.230 120.400 -0.026 0.000 2.378 185 D HA -0.176 4.467 4.640 0.005 0.000 0.222 185 D C 0.795 176.912 176.300 -0.305 0.000 0.980 185 D CA 0.460 54.441 54.000 -0.032 0.000 0.907 185 D CB -0.404 40.447 40.800 0.085 0.000 0.899 185 D HN 0.411 nan 8.370 nan 0.000 0.527 186 W N 0.186 121.172 121.300 -0.523 0.000 3.256 186 W HA 0.278 4.941 4.660 0.005 0.000 0.269 186 W C -0.117 175.743 176.519 -1.097 0.000 1.310 186 W CA -0.277 56.481 57.345 -0.978 0.000 1.673 186 W CB -0.028 28.881 29.460 -0.918 0.000 1.115 186 W HN -0.222 nan 8.180 nan 0.000 0.686 187 F N 0.409 120.267 119.950 -0.154 0.000 2.556 187 F HA 0.401 4.931 4.527 0.005 0.000 0.314 187 F C -0.617 175.165 175.800 -0.030 0.000 1.106 187 F CA -1.368 56.603 58.000 -0.049 0.000 0.911 187 F CB 1.307 40.327 39.000 0.034 0.000 1.190 187 F HN -0.528 nan 8.300 nan 0.000 0.448 188 L N 4.225 125.575 121.223 0.212 0.000 2.295 188 L HA 0.511 4.854 4.340 0.005 0.000 0.281 188 L C -0.740 176.297 176.870 0.278 0.000 1.018 188 L CA -0.385 54.555 54.840 0.167 0.000 0.841 188 L CB 0.161 42.285 42.059 0.109 0.000 1.218 188 L HN 0.413 nan 8.230 nan 0.000 0.424 189 D N 4.586 125.068 120.400 0.138 0.000 2.372 189 D HA 0.204 4.847 4.640 0.005 0.000 0.243 189 D C 0.264 176.699 176.300 0.225 0.000 1.121 189 D CA 0.569 54.608 54.000 0.065 0.000 0.898 189 D CB 0.805 41.415 40.800 -0.316 0.000 1.202 189 D HN 0.557 nan 8.370 nan 0.000 0.428 190 F N -0.880 119.143 119.950 0.121 0.000 3.083 190 F HA 0.348 4.878 4.527 0.005 0.000 0.355 190 F C -0.122 175.761 175.800 0.138 0.000 1.194 190 F CA -0.838 57.228 58.000 0.109 0.000 1.027 190 F CB 0.403 39.451 39.000 0.079 0.000 1.386 190 F HN 0.234 nan 8.300 nan 0.000 0.513 191 R N 0.917 121.362 120.500 -0.093 0.000 2.833 191 R HA 0.481 4.824 4.340 0.005 0.000 0.259 191 R C -2.245 174.037 176.300 -0.030 0.000 1.047 191 R CA -0.615 55.462 56.100 -0.039 0.000 0.916 191 R CB 1.796 32.033 30.300 -0.105 0.000 1.259 191 R HN -0.016 nan 8.270 nan 0.000 0.482 192 V N 5.711 125.589 119.914 -0.060 0.000 2.461 192 V HA 0.220 4.343 4.120 0.005 0.000 0.275 192 V C 1.129 177.111 176.094 -0.188 0.000 1.047 192 V CA -0.147 62.009 62.300 -0.239 0.000 0.955 192 V CB 1.430 33.093 31.823 -0.267 0.000 0.988 192 V HN 0.708 nan 8.190 nan 0.000 0.471 193 L N 4.002 125.098 121.223 -0.213 0.000 2.554 193 L HA 0.504 4.847 4.340 0.005 0.000 0.225 193 L C 0.995 177.786 176.870 -0.132 0.000 1.104 193 L CA 0.749 55.505 54.840 -0.139 0.000 0.866 193 L CB 0.186 42.182 42.059 -0.105 0.000 1.047 193 L HN 0.882 nan 8.230 nan 0.000 0.468 194 G N -0.196 108.501 108.800 -0.172 0.000 2.321 194 G HA2 0.221 4.184 3.960 0.005 0.000 0.298 194 G HA3 0.221 4.184 3.960 0.005 0.000 0.298 194 G C -1.916 172.887 174.900 -0.161 0.000 1.385 194 G CA -0.823 44.196 45.100 -0.135 0.000 0.856 194 G HN -0.093 nan 8.290 nan 0.000 0.584 195 R N -0.385 120.048 120.500 -0.112 0.000 2.670 195 R HA 0.752 5.095 4.340 0.005 0.000 0.289 195 R C -0.066 176.191 176.300 -0.072 0.000 0.965 195 R CA -0.087 55.950 56.100 -0.105 0.000 0.899 195 R CB 1.941 32.189 30.300 -0.088 0.000 1.173 195 R HN 1.209 nan 8.270 nan 0.000 0.456 196 G N 0.010 108.772 108.800 -0.064 0.000 2.642 196 G HA2 0.381 4.344 3.960 0.005 0.000 0.293 196 G HA3 0.381 4.344 3.960 0.005 0.000 0.293 196 G C 0.506 175.352 174.900 -0.090 0.000 1.341 196 G CA -0.375 44.695 45.100 -0.050 0.000 0.916 196 G HN 0.688 nan 8.290 nan 0.000 0.474 197 G N -0.378 108.323 108.800 -0.165 0.000 2.596 197 G HA2 -0.236 3.727 3.960 0.005 0.000 0.223 197 G HA3 -0.236 3.727 3.960 0.005 0.000 0.223 197 G C 0.940 175.487 174.900 -0.588 0.000 1.120 197 G CA 1.192 46.032 45.100 -0.433 0.000 0.752 197 G HN 0.418 nan 8.290 nan 0.000 0.596 198 F N 0.491 120.450 119.950 0.015 0.000 2.683 198 F HA 0.505 5.036 4.527 0.005 0.000 0.306 198 F C 1.148 176.959 175.800 0.019 0.000 1.102 198 F CA 0.241 58.253 58.000 0.020 0.000 1.244 198 F CB 1.238 40.255 39.000 0.027 0.000 1.029 198 F HN 0.415 nan 8.300 nan 0.000 0.545 199 G N -0.036 108.833 108.800 0.115 0.000 2.356 199 G HA2 0.146 4.109 3.960 0.005 0.000 0.300 199 G HA3 0.146 4.109 3.960 0.005 0.000 0.300 199 G C -1.549 173.360 174.900 0.014 0.000 1.331 199 G CA -1.081 44.072 45.100 0.088 0.000 0.905 199 G HN -0.015 nan 8.290 nan 0.000 0.587 200 E N -1.502 118.683 120.200 -0.025 0.000 2.280 200 E HA 0.598 4.951 4.350 0.005 0.000 0.261 200 E C -0.524 175.899 176.600 -0.294 0.000 1.088 200 E CA -0.716 55.528 56.400 -0.260 0.000 0.915 200 E CB 2.168 31.543 29.700 -0.541 0.000 1.141 200 E HN 0.298 nan 8.360 nan 0.000 0.433 201 V N 2.420 122.085 119.914 -0.414 0.000 2.448 201 V HA 0.350 4.473 4.120 0.005 0.000 0.295 201 V C -1.016 174.813 176.094 -0.443 0.000 1.025 201 V CA -0.574 61.573 62.300 -0.254 0.000 0.859 201 V CB 0.539 32.288 31.823 -0.123 0.000 0.988 201 V HN 0.450 nan 8.190 nan 0.000 0.431 202 F N 2.297 122.211 119.950 -0.060 0.000 2.480 202 F HA 0.764 5.294 4.527 0.005 0.000 0.329 202 F C 0.633 176.344 175.800 -0.149 0.000 1.091 202 F CA -0.829 57.106 58.000 -0.108 0.000 0.972 202 F CB 1.594 40.543 39.000 -0.085 0.000 1.150 202 F HN 0.530 nan 8.300 nan 0.000 0.467 203 A N 1.873 124.623 122.820 -0.117 0.000 2.409 203 A HA 0.573 4.896 4.320 0.005 0.000 0.262 203 A C -0.257 177.060 177.584 -0.444 0.000 1.113 203 A CA -0.348 51.515 52.037 -0.291 0.000 0.790 203 A CB -0.465 18.235 19.000 -0.499 0.000 1.046 203 A HN 1.050 nan 8.150 nan 0.000 0.496 204 C N 1.329 120.636 119.300 0.011 0.000 3.171 204 C HA 0.838 5.301 4.460 0.005 0.000 0.308 204 C C -0.730 174.604 174.990 0.573 0.000 1.334 204 C CA -0.752 58.456 59.018 0.317 0.000 1.473 204 C CB 0.947 28.848 27.740 0.268 0.000 1.866 204 C HN 0.986 nan 8.230 nan 0.000 0.465 205 Q N 1.644 121.781 119.800 0.562 0.000 2.312 205 Q HA 0.484 4.827 4.340 0.005 0.000 0.263 205 Q C -0.783 175.429 176.000 0.353 0.000 0.995 205 Q CA -0.637 55.403 55.803 0.396 0.000 0.853 205 Q CB 1.602 30.455 28.738 0.193 0.000 1.300 205 Q HN 0.896 nan 8.270 nan 0.000 0.448 206 M N 4.513 124.318 119.600 0.340 0.000 2.156 206 M HA 0.113 4.596 4.480 0.005 0.000 0.345 206 M C 0.003 176.285 176.300 -0.031 0.000 1.398 206 M CA 0.676 56.021 55.300 0.075 0.000 1.148 206 M CB 0.441 33.225 32.600 0.307 0.000 1.663 206 M HN 0.787 nan 8.290 nan 0.000 0.464 207 K N 3.418 123.681 120.400 -0.229 0.000 2.063 207 K HA -0.161 4.162 4.320 0.005 0.000 0.208 207 K C 1.771 178.328 176.600 -0.072 0.000 1.048 207 K CA 1.828 57.989 56.287 -0.212 0.000 0.928 207 K CB -0.085 32.100 32.500 -0.525 0.000 0.713 207 K HN 0.834 nan 8.250 nan 0.000 0.442 208 A N 0.968 123.780 122.820 -0.014 0.000 1.851 208 A HA -0.219 4.104 4.320 0.005 0.000 0.216 208 A C 2.325 179.978 177.584 0.114 0.000 1.195 208 A CA 2.618 54.723 52.037 0.113 0.000 0.622 208 A CB -1.136 18.057 19.000 0.322 0.000 0.831 208 A HN 0.513 nan 8.150 nan 0.000 0.444 209 T N -5.110 109.526 114.554 0.137 0.000 3.051 209 T HA 0.395 4.748 4.350 0.005 0.000 0.255 209 T C 1.501 176.245 174.700 0.074 0.000 1.085 209 T CA 1.179 63.347 62.100 0.114 0.000 1.109 209 T CB 0.102 69.052 68.868 0.136 0.000 0.921 209 T HN 1.883 nan 8.240 nan 0.000 0.488 210 G N 1.627 110.468 108.800 0.069 0.000 2.162 210 G HA2 -0.299 3.664 3.960 0.005 0.000 0.260 210 G HA3 -0.299 3.664 3.960 0.005 0.000 0.260 210 G C -0.012 174.918 174.900 0.050 0.000 0.976 210 G CA 0.436 45.562 45.100 0.043 0.000 0.655 210 G HN 0.899 nan 8.290 nan 0.000 0.533 211 K N 0.377 120.820 120.400 0.071 0.000 2.382 211 K HA 0.495 4.818 4.320 0.005 0.000 0.275 211 K C 0.605 177.194 176.600 -0.018 0.000 1.009 211 K CA -0.525 55.752 56.287 -0.017 0.000 0.970 211 K CB 0.137 32.590 32.500 -0.079 0.000 0.934 211 K HN 0.204 nan 8.250 nan 0.000 0.479 212 L N 5.362 126.527 121.223 -0.096 0.000 2.276 212 L HA 0.305 4.648 4.340 0.005 0.000 0.286 212 L C -0.631 176.165 176.870 -0.124 0.000 1.061 212 L CA -0.513 54.344 54.840 0.028 0.000 0.807 212 L CB 0.380 42.502 42.059 0.105 0.000 1.177 212 L HN 0.702 nan 8.230 nan 0.000 0.429 213 Y N 1.070 121.501 120.300 0.219 0.000 2.693 213 Y HA 0.676 5.229 4.550 0.005 0.000 0.331 213 Y C 0.119 176.080 175.900 0.101 0.000 1.092 213 Y CA -1.029 57.170 58.100 0.165 0.000 1.131 213 Y CB 1.992 40.572 38.460 0.200 0.000 1.318 213 Y HN 0.515 nan 8.280 nan 0.000 0.510 214 A N 0.594 123.577 122.820 0.273 0.000 2.303 214 A HA 0.535 4.858 4.320 0.005 0.000 0.320 214 A C -1.358 176.278 177.584 0.086 0.000 1.192 214 A CA -0.493 51.624 52.037 0.133 0.000 0.821 214 A CB 0.346 19.398 19.000 0.087 0.000 1.188 214 A HN 0.783 nan 8.150 nan 0.000 0.492 215 C N 3.939 123.287 119.300 0.080 0.000 2.251 215 C HA 0.606 5.069 4.460 0.005 0.000 0.323 215 C C 0.182 175.223 174.990 0.084 0.000 1.241 215 C CA -0.691 58.341 59.018 0.023 0.000 1.601 215 C CB -0.473 27.270 27.740 0.005 0.000 2.251 215 C HN 0.857 nan 8.230 nan 0.000 0.488 216 K N 4.918 125.328 120.400 0.015 0.000 2.234 216 K HA 0.446 4.769 4.320 0.005 0.000 0.277 216 K C -0.548 176.076 176.600 0.041 0.000 1.038 216 K CA -0.242 56.068 56.287 0.038 0.000 0.888 216 K CB 0.464 32.980 32.500 0.027 0.000 1.091 216 K HN 0.590 nan 8.250 nan 0.000 0.467 217 K N 3.741 124.199 120.400 0.097 0.000 2.159 217 K HA 0.398 4.721 4.320 0.005 0.000 0.266 217 K C -0.808 175.840 176.600 0.079 0.000 0.975 217 K CA -0.356 55.983 56.287 0.087 0.000 0.865 217 K CB 1.220 33.830 32.500 0.183 0.000 1.087 217 K HN 0.476 nan 8.250 nan 0.000 0.446 218 L N 3.232 124.466 121.223 0.018 0.000 2.366 218 L HA 0.328 4.671 4.340 0.005 0.000 0.266 218 L C -0.033 176.825 176.870 -0.020 0.000 1.010 218 L CA -0.915 53.942 54.840 0.028 0.000 0.879 218 L CB 1.058 43.057 42.059 -0.099 0.000 1.228 218 L HN 0.681 nan 8.230 nan 0.000 0.439 219 N N 2.846 121.590 118.700 0.073 0.000 2.217 219 N HA -0.123 4.620 4.740 0.005 0.000 0.268 219 N C 0.751 176.283 175.510 0.036 0.000 1.290 219 N CA 0.679 53.770 53.050 0.067 0.000 0.831 219 N CB 1.018 39.584 38.487 0.132 0.000 1.057 219 N HN 0.600 nan 8.380 nan 0.000 0.481 220 K N 3.530 123.930 120.400 -0.001 0.000 2.097 220 K HA -0.090 4.233 4.320 0.005 0.000 0.205 220 K C 1.739 178.548 176.600 0.348 0.000 1.050 220 K CA 1.279 57.568 56.287 0.003 0.000 0.938 220 K CB 0.156 32.486 32.500 -0.284 0.000 0.718 220 K HN 0.542 nan 8.250 nan 0.000 0.442 221 K N 0.355 120.974 120.400 0.364 0.000 2.025 221 K HA -0.093 4.230 4.320 0.005 0.000 0.207 221 K C 2.153 178.873 176.600 0.199 0.000 1.049 221 K CA 1.262 57.730 56.287 0.302 0.000 0.933 221 K CB -0.038 32.546 32.500 0.140 0.000 0.714 221 K HN 0.062 nan 8.250 nan 0.000 0.438 222 R N 0.851 121.465 120.500 0.190 0.000 2.091 222 R HA -0.103 4.240 4.340 0.005 0.000 0.238 222 R C 2.416 178.840 176.300 0.206 0.000 1.136 222 R CA 1.104 57.345 56.100 0.234 0.000 0.959 222 R CB -0.498 30.010 30.300 0.348 0.000 0.856 222 R HN 0.203 nan 8.270 nan 0.000 0.437 223 L N 1.109 122.353 121.223 0.036 0.000 2.013 223 L HA -0.269 4.074 4.340 0.005 0.000 0.212 223 L C 2.672 179.434 176.870 -0.181 0.000 1.073 223 L CA 1.690 56.361 54.840 -0.282 0.000 0.753 223 L CB -0.326 41.641 42.059 -0.153 0.000 0.890 223 L HN 0.244 nan 8.230 nan 0.000 0.432 224 K N 0.073 120.465 120.400 -0.013 0.000 2.001 224 K HA -0.237 4.086 4.320 0.005 0.000 0.208 224 K C 2.201 178.714 176.600 -0.146 0.000 1.048 224 K CA 1.380 57.551 56.287 -0.194 0.000 0.932 224 K CB -0.001 32.578 32.500 0.133 0.000 0.715 224 K HN 0.113 nan 8.250 nan 0.000 0.437 225 K N 0.406 120.799 120.400 -0.012 0.000 2.074 225 K HA -0.137 4.186 4.320 0.005 0.000 0.209 225 K C 1.542 178.138 176.600 -0.006 0.000 1.048 225 K CA 1.444 57.730 56.287 -0.002 0.000 0.926 225 K CB 0.095 32.618 32.500 0.038 0.000 0.713 225 K HN 0.090 nan 8.250 nan 0.000 0.444 226 R N 0.409 120.932 120.500 0.038 0.000 2.426 226 R HA 0.073 4.416 4.340 0.005 0.000 0.263 226 R C -0.450 175.854 176.300 0.007 0.000 0.961 226 R CA -0.053 56.092 56.100 0.075 0.000 1.086 226 R CB 0.589 31.036 30.300 0.245 0.000 1.186 226 R HN 0.028 nan 8.270 nan 0.000 0.537 227 K N -0.305 120.015 120.400 -0.133 0.000 3.077 227 K HA -0.156 4.167 4.320 0.005 0.000 0.264 227 K C 0.517 177.017 176.600 -0.166 0.000 1.008 227 K CA 0.941 57.103 56.287 -0.209 0.000 0.740 227 K CB -2.166 30.266 32.500 -0.113 0.000 1.273 227 K HN 0.551 nan 8.250 nan 0.000 0.477 228 G N -0.972 107.700 108.800 -0.213 0.000 3.502 228 G HA2 0.107 4.070 3.960 0.005 0.000 0.267 228 G HA3 0.107 4.070 3.960 0.005 0.000 0.267 228 G C 1.115 175.973 174.900 -0.070 0.000 1.090 228 G CA -0.376 44.656 45.100 -0.112 0.000 0.795 228 G HN 0.451 nan 8.290 nan 0.000 0.535 229 Y N 1.106 121.231 120.300 -0.292 0.000 2.181 229 Y HA -0.262 4.291 4.550 0.005 0.000 0.288 229 Y C 3.203 179.052 175.900 -0.084 0.000 1.146 229 Y CA 1.105 58.930 58.100 -0.460 0.000 1.164 229 Y CB 0.173 38.011 38.460 -1.037 0.000 0.982 229 Y HN 0.306 nan 8.280 nan 0.000 0.515 230 Q N 0.201 120.073 119.800 0.120 0.000 2.050 230 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 230 Q C 2.401 178.506 176.000 0.175 0.000 0.980 230 Q CA 1.617 57.513 55.803 0.154 0.000 0.840 230 Q CB -1.451 27.346 28.738 0.098 0.000 0.898 230 Q HN 0.443 nan 8.270 nan 0.000 0.424 231 G N 1.378 110.266 108.800 0.147 0.000 2.446 231 G HA2 -0.165 3.799 3.960 0.005 0.000 0.217 231 G HA3 -0.165 3.799 3.960 0.005 0.000 0.217 231 G C 1.701 176.716 174.900 0.192 0.000 1.168 231 G CA 1.734 46.929 45.100 0.159 0.000 0.771 231 G HN 0.574 nan 8.290 nan 0.000 0.551 232 A N 0.130 123.076 122.820 0.211 0.000 1.902 232 A HA -0.005 4.318 4.320 0.005 0.000 0.217 232 A C 2.321 180.152 177.584 0.411 0.000 1.181 232 A CA 2.323 54.518 52.037 0.264 0.000 0.623 232 A CB -0.339 18.763 19.000 0.170 0.000 0.818 232 A HN 0.428 nan 8.150 nan 0.000 0.443 233 M N -0.313 119.543 119.600 0.427 0.000 2.123 233 M HA -0.026 4.457 4.480 0.005 0.000 0.263 233 M C 1.871 178.278 176.300 0.180 0.000 1.069 233 M CA 1.690 57.209 55.300 0.364 0.000 1.133 233 M CB -0.576 32.265 32.600 0.402 0.000 1.356 233 M HN 0.080 nan 8.290 nan 0.000 0.415 234 V N 0.735 120.749 119.914 0.168 0.000 2.370 234 V HA -0.330 3.793 4.120 0.005 0.000 0.252 234 V C 2.425 178.566 176.094 0.080 0.000 1.068 234 V CA 2.431 64.796 62.300 0.109 0.000 1.061 234 V CB -1.128 30.765 31.823 0.116 0.000 0.656 234 V HN 0.646 nan 8.190 nan 0.000 0.455 235 E N -0.025 120.240 120.200 0.107 0.000 2.072 235 E HA -0.240 4.113 4.350 0.005 0.000 0.191 235 E C 2.405 179.008 176.600 0.005 0.000 0.985 235 E CA 1.182 57.625 56.400 0.072 0.000 0.801 235 E CB -0.094 29.674 29.700 0.114 0.000 0.750 235 E HN 0.513 nan 8.360 nan 0.000 0.452 236 K N 0.864 121.256 120.400 -0.013 0.000 2.057 236 K HA -0.157 4.166 4.320 0.005 0.000 0.206 236 K C 1.993 178.482 176.600 -0.185 0.000 1.050 236 K CA 1.205 57.378 56.287 -0.190 0.000 0.935 236 K CB 0.058 32.232 32.500 -0.542 0.000 0.715 236 K HN 0.001 nan 8.250 nan 0.000 0.439 237 K N 0.453 120.778 120.400 -0.124 0.000 2.097 237 K HA -0.065 4.258 4.320 0.005 0.000 0.205 237 K C 2.129 178.672 176.600 -0.095 0.000 1.050 237 K CA 0.960 57.182 56.287 -0.107 0.000 0.938 237 K CB -0.026 32.437 32.500 -0.061 0.000 0.718 237 K HN 0.128 nan 8.250 nan 0.000 0.442 238 I N 1.390 121.918 120.570 -0.071 0.000 2.202 238 I HA -0.234 3.939 4.170 0.005 0.000 0.242 238 I C 2.208 178.249 176.117 -0.126 0.000 1.091 238 I CA 1.471 62.723 61.300 -0.080 0.000 1.368 238 I CB -0.961 37.009 38.000 -0.049 0.000 1.058 238 I HN 0.184 nan 8.210 nan 0.000 0.410 239 L N 0.445 121.597 121.223 -0.119 0.000 2.275 239 L HA -0.139 4.204 4.340 0.005 0.000 0.215 239 L C 2.648 179.419 176.870 -0.165 0.000 1.119 239 L CA 0.986 55.746 54.840 -0.134 0.000 0.790 239 L CB -0.602 41.395 42.059 -0.103 0.000 0.919 239 L HN 0.204 nan 8.230 nan 0.000 0.443 240 A N 1.077 123.796 122.820 -0.168 0.000 1.878 240 A HA -0.131 4.192 4.320 0.005 0.000 0.213 240 A C 2.193 179.663 177.584 -0.190 0.000 1.192 240 A CA 1.029 52.973 52.037 -0.156 0.000 0.619 240 A CB -0.173 18.736 19.000 -0.152 0.000 0.837 240 A HN 0.436 nan 8.150 nan 0.000 0.446 241 K N -0.675 119.596 120.400 -0.215 0.000 2.444 241 K HA 0.282 4.606 4.320 0.005 0.000 0.193 241 K C -0.535 175.777 176.600 -0.479 0.000 1.024 241 K CA 0.183 56.329 56.287 -0.236 0.000 1.077 241 K CB 0.095 32.526 32.500 -0.116 0.000 0.833 241 K HN 0.153 nan 8.250 nan 0.000 0.517 242 V N 2.348 121.898 119.914 -0.607 0.000 2.555 242 V HA 0.222 4.345 4.120 0.005 0.000 0.302 242 V C -1.411 174.240 176.094 -0.739 0.000 1.038 242 V CA -0.884 61.066 62.300 -0.583 0.000 0.887 242 V CB 1.385 33.039 31.823 -0.282 0.000 0.991 242 V HN 0.356 nan 8.190 nan 0.000 0.434 243 H N 2.061 121.049 119.070 -0.136 0.000 2.854 243 H HA 0.619 5.178 4.556 0.005 0.000 0.275 243 H C -0.325 174.862 175.328 -0.236 0.000 1.198 243 H CA -0.147 55.811 56.048 -0.151 0.000 1.489 243 H CB 1.409 31.098 29.762 -0.121 0.000 1.519 243 H HN 0.542 nan 8.280 nan 0.000 0.503 244 S N 1.489 117.081 115.700 -0.180 0.000 2.548 244 S HA 0.270 4.743 4.470 0.005 0.000 0.286 244 S C 0.954 175.409 174.600 -0.242 0.000 1.098 244 S CA -1.122 56.902 58.200 -0.293 0.000 0.930 244 S CB 1.118 64.132 63.200 -0.311 0.000 1.070 244 S HN 0.860 nan 8.310 nan 0.000 0.480 245 R N 1.692 121.954 120.500 -0.397 0.000 2.339 245 R HA 0.152 4.495 4.340 0.005 0.000 0.199 245 R C -0.083 175.816 176.300 -0.668 0.000 1.018 245 R CA 1.244 57.019 56.100 -0.543 0.000 1.036 245 R CB -0.498 29.405 30.300 -0.662 0.000 0.899 245 R HN 0.526 nan 8.270 nan 0.000 0.473 246 F N 0.282 120.236 119.950 0.008 0.000 2.706 246 F HA 0.400 4.930 4.527 0.005 0.000 0.308 246 F C 0.281 176.067 175.800 -0.025 0.000 1.095 246 F CA -0.905 57.103 58.000 0.013 0.000 1.244 246 F CB 0.494 39.523 39.000 0.048 0.000 1.063 246 F HN -0.114 nan 8.300 nan 0.000 0.582 247 I N 1.729 122.332 120.570 0.055 0.000 2.437 247 I HA 0.276 4.449 4.170 0.005 0.000 0.298 247 I C 0.339 176.436 176.117 -0.034 0.000 0.984 247 I CA -1.584 59.702 61.300 -0.025 0.000 1.214 247 I CB 1.222 39.172 38.000 -0.084 0.000 1.365 247 I HN -0.232 nan 8.210 nan 0.000 0.469 248 V N 2.402 122.299 119.914 -0.028 0.000 2.843 248 V HA 0.325 4.448 4.120 0.005 0.000 0.305 248 V C 0.479 176.558 176.094 -0.024 0.000 1.065 248 V CA -0.273 62.022 62.300 -0.010 0.000 1.116 248 V CB 0.984 32.811 31.823 0.006 0.000 0.968 248 V HN 0.818 nan 8.190 nan 0.000 0.487 249 S N 3.491 119.193 115.700 0.004 0.000 2.449 249 S HA 0.603 5.076 4.470 0.005 0.000 0.310 249 S C -0.693 173.910 174.600 0.005 0.000 1.096 249 S CA -0.682 57.518 58.200 -0.000 0.000 1.095 249 S CB 1.040 64.256 63.200 0.027 0.000 1.007 249 S HN 0.905 nan 8.310 nan 0.000 0.474 250 L N 5.549 126.746 121.223 -0.043 0.000 2.319 250 L HA 0.600 4.943 4.340 0.005 0.000 0.280 250 L C 0.761 177.570 176.870 -0.101 0.000 1.099 250 L CA 0.466 55.258 54.840 -0.080 0.000 0.828 250 L CB 0.743 42.729 42.059 -0.122 0.000 1.150 250 L HN 0.808 nan 8.230 nan 0.000 0.442 251 A N 4.392 127.117 122.820 -0.158 0.000 1.963 251 A HA 0.280 4.603 4.320 0.005 0.000 0.207 251 A C -0.238 177.020 177.584 -0.544 0.000 1.243 251 A CA 0.534 52.376 52.037 -0.324 0.000 0.728 251 A CB -0.008 18.745 19.000 -0.413 0.000 0.895 251 A HN 0.626 nan 8.150 nan 0.000 0.467 252 Y N -1.982 118.201 120.300 -0.195 0.000 2.553 252 Y HA 0.661 5.214 4.550 0.005 0.000 0.347 252 Y C -0.174 175.588 175.900 -0.230 0.000 1.019 252 Y CA -0.871 57.152 58.100 -0.128 0.000 1.032 252 Y CB 2.000 40.463 38.460 0.004 0.000 1.284 252 Y HN 0.193 nan 8.280 nan 0.000 0.466 253 A N 2.937 125.741 122.820 -0.027 0.000 2.569 253 A HA 0.751 5.074 4.320 0.005 0.000 0.282 253 A C -1.472 176.074 177.584 -0.064 0.000 1.165 253 A CA -0.506 51.399 52.037 -0.219 0.000 0.747 253 A CB -0.151 18.630 19.000 -0.365 0.000 1.215 253 A HN 0.660 nan 8.150 nan 0.000 0.431 254 F N 0.455 120.402 119.950 -0.006 0.000 2.849 254 F HA 0.915 5.445 4.527 0.005 0.000 0.341 254 F C -0.326 175.493 175.800 0.031 0.000 1.185 254 F CA -1.061 56.945 58.000 0.010 0.000 1.007 254 F CB 0.960 39.960 39.000 -0.000 0.000 1.454 254 F HN 0.543 nan 8.300 nan 0.000 0.518 255 E N -0.182 120.257 120.200 0.399 0.000 2.317 255 E HA 0.639 4.992 4.350 0.005 0.000 0.270 255 E C -1.397 175.320 176.600 0.196 0.000 0.885 255 E CA -0.938 55.560 56.400 0.164 0.000 0.760 255 E CB 2.412 32.118 29.700 0.009 0.000 1.227 255 E HN 0.859 nan 8.360 nan 0.000 0.434 256 T N -0.448 114.157 114.554 0.085 0.000 2.841 256 T HA 0.357 4.710 4.350 0.005 0.000 0.276 256 T C 0.832 175.535 174.700 0.004 0.000 1.003 256 T CA -0.786 61.356 62.100 0.069 0.000 0.995 256 T CB 1.297 70.218 68.868 0.088 0.000 1.260 256 T HN 0.383 nan 8.240 nan 0.000 0.581 257 K N 0.422 120.838 120.400 0.025 0.000 2.074 257 K HA -0.071 4.253 4.320 0.005 0.000 0.209 257 K C 2.276 178.891 176.600 0.024 0.000 1.048 257 K CA 2.477 58.784 56.287 0.033 0.000 0.926 257 K CB -0.724 31.807 32.500 0.051 0.000 0.713 257 K HN 0.854 nan 8.250 nan 0.000 0.444 258 T N -2.274 112.288 114.554 0.015 0.000 3.015 258 T HA 0.160 4.514 4.350 0.005 0.000 0.250 258 T C 0.123 174.799 174.700 -0.041 0.000 1.057 258 T CA -0.214 61.900 62.100 0.023 0.000 1.066 258 T CB 0.308 69.204 68.868 0.048 0.000 0.959 258 T HN -0.080 nan 8.240 nan 0.000 0.488 259 D N 0.858 121.209 120.400 -0.081 0.000 2.547 259 D HA 0.497 5.140 4.640 0.005 0.000 0.231 259 D C -0.696 175.470 176.300 -0.223 0.000 1.099 259 D CA -0.651 53.276 54.000 -0.122 0.000 0.901 259 D CB 2.455 43.236 40.800 -0.031 0.000 1.478 259 D HN 0.144 nan 8.370 nan 0.000 0.471 260 L N 0.424 121.465 121.223 -0.304 0.000 2.399 260 L HA 0.497 4.840 4.340 0.005 0.000 0.266 260 L C -0.245 176.513 176.870 -0.186 0.000 1.114 260 L CA -0.558 54.093 54.840 -0.315 0.000 0.804 260 L CB 1.220 42.863 42.059 -0.693 0.000 1.146 260 L HN 0.298 nan 8.230 nan 0.000 0.451 261 C N 2.780 121.954 119.300 -0.210 0.000 2.698 261 C HA 0.589 5.053 4.460 0.005 0.000 0.309 261 C C -0.246 174.512 174.990 -0.388 0.000 1.186 261 C CA -0.752 58.016 59.018 -0.417 0.000 1.474 261 C CB 1.654 28.810 27.740 -0.974 0.000 2.020 261 C HN 0.574 nan 8.230 nan 0.000 0.474 262 L N 3.280 124.347 121.223 -0.260 0.000 2.342 262 L HA 0.528 4.871 4.340 0.005 0.000 0.276 262 L C -0.680 176.053 176.870 -0.228 0.000 0.997 262 L CA -0.421 54.291 54.840 -0.214 0.000 0.838 262 L CB 1.373 43.391 42.059 -0.068 0.000 1.224 262 L HN 0.402 nan 8.230 nan 0.000 0.416 263 V N 5.222 124.966 119.914 -0.283 0.000 2.383 263 V HA 0.519 4.642 4.120 0.005 0.000 0.275 263 V C 0.268 176.270 176.094 -0.153 0.000 1.036 263 V CA -0.256 61.889 62.300 -0.258 0.000 0.889 263 V CB 1.258 32.817 31.823 -0.439 0.000 0.985 263 V HN 0.839 nan 8.190 nan 0.000 0.459 264 M N 2.117 121.706 119.600 -0.019 0.000 2.683 264 M HA 0.594 5.077 4.480 0.005 0.000 0.274 264 M C -0.288 176.169 176.300 0.261 0.000 1.272 264 M CA -0.712 54.631 55.300 0.071 0.000 0.833 264 M CB 1.892 34.505 32.600 0.022 0.000 1.708 264 M HN 0.292 nan 8.290 nan 0.000 0.463 265 T N 2.152 116.844 114.554 0.230 0.000 2.830 265 T HA 0.088 4.442 4.350 0.005 0.000 0.282 265 T C -0.108 174.684 174.700 0.153 0.000 1.024 265 T CA 0.307 62.529 62.100 0.202 0.000 1.144 265 T CB -0.369 68.560 68.868 0.101 0.000 1.035 265 T HN 0.533 nan 8.240 nan 0.000 0.507 266 I N 4.102 124.750 120.570 0.131 0.000 2.395 266 I HA 0.274 4.447 4.170 0.005 0.000 0.289 266 I C -0.159 175.994 176.117 0.060 0.000 1.023 266 I CA -0.555 60.799 61.300 0.091 0.000 1.350 266 I CB 0.418 38.468 38.000 0.083 0.000 1.409 266 I HN 0.477 nan 8.210 nan 0.000 0.507 267 M N 7.764 127.394 119.600 0.050 0.000 1.999 267 M HA 0.226 4.709 4.480 0.005 0.000 0.299 267 M C 0.054 176.378 176.300 0.039 0.000 0.900 267 M CA -0.106 55.221 55.300 0.046 0.000 0.904 267 M CB 0.659 33.285 32.600 0.044 0.000 1.477 267 M HN 0.618 nan 8.290 nan 0.000 0.403 268 N N 1.269 119.996 118.700 0.046 0.000 2.353 268 N HA 0.078 4.821 4.740 0.005 0.000 0.185 268 N C 1.056 176.596 175.510 0.050 0.000 1.098 268 N CA 0.289 53.362 53.050 0.038 0.000 0.872 268 N CB 0.796 39.311 38.487 0.046 0.000 0.970 268 N HN 0.838 nan 8.380 nan 0.000 0.467 269 G N -0.068 108.781 108.800 0.083 0.000 3.448 269 G HA2 0.399 4.362 3.960 0.005 0.000 0.261 269 G HA3 0.399 4.362 3.960 0.005 0.000 0.261 269 G C 0.577 175.607 174.900 0.217 0.000 1.173 269 G CA 0.229 45.423 45.100 0.155 0.000 0.835 269 G HN 0.380 nan 8.290 nan 0.000 0.534 270 G N 0.736 109.579 108.800 0.073 0.000 2.846 270 G HA2 0.037 4.000 3.960 0.005 0.000 0.660 270 G HA3 0.037 4.000 3.960 0.005 0.000 0.660 270 G C -0.335 174.654 174.900 0.149 0.000 1.464 270 G CA -0.146 44.960 45.100 0.009 0.000 0.891 270 G HN 0.782 nan 8.290 nan 0.000 0.552 271 D N -0.643 119.842 120.400 0.140 0.000 2.332 271 D HA 0.564 5.208 4.640 0.005 0.000 0.252 271 D C 1.784 178.244 176.300 0.267 0.000 1.050 271 D CA -1.008 53.090 54.000 0.163 0.000 0.970 271 D CB 0.525 41.389 40.800 0.107 0.000 1.141 271 D HN 0.251 nan 8.370 nan 0.000 0.485 272 I N 0.153 120.824 120.570 0.169 0.000 2.248 272 I HA -0.255 3.918 4.170 0.005 0.000 0.248 272 I C 2.327 178.586 176.117 0.236 0.000 1.107 272 I CA 1.556 62.985 61.300 0.216 0.000 1.373 272 I CB -1.058 37.019 38.000 0.127 0.000 1.055 272 I HN 0.622 nan 8.210 nan 0.000 0.418 273 R N 0.893 121.504 120.500 0.185 0.000 2.075 273 R HA -0.226 4.117 4.340 0.005 0.000 0.232 273 R C 2.507 178.940 176.300 0.222 0.000 1.126 273 R CA 1.510 57.721 56.100 0.186 0.000 0.963 273 R CB -1.539 28.882 30.300 0.203 0.000 0.858 273 R HN 0.318 nan 8.270 nan 0.000 0.435 274 Y N 0.995 121.356 120.300 0.101 0.000 2.114 274 Y HA -0.304 4.250 4.550 0.005 0.000 0.282 274 Y C 2.077 177.970 175.900 -0.011 0.000 1.165 274 Y CA 2.299 60.417 58.100 0.030 0.000 1.148 274 Y CB -0.327 38.098 38.460 -0.059 0.000 0.972 274 Y HN 0.243 nan 8.280 nan 0.000 0.504 275 H N -0.168 119.072 119.070 0.283 0.000 2.489 275 H HA -0.112 4.447 4.556 0.005 0.000 0.293 275 H C 2.307 177.687 175.328 0.088 0.000 1.066 275 H CA 1.794 57.971 56.048 0.214 0.000 1.305 275 H CB -0.055 29.869 29.762 0.271 0.000 1.386 275 H HN 0.464 nan 8.280 nan 0.000 0.551 276 I N -0.494 120.022 120.570 -0.091 0.000 2.286 276 I HA -0.259 3.914 4.170 0.005 0.000 0.245 276 I C 1.551 177.340 176.117 -0.546 0.000 1.104 276 I CA 1.308 62.240 61.300 -0.613 0.000 1.397 276 I CB -0.116 37.308 38.000 -0.959 0.000 1.072 276 I HN 0.145 nan 8.210 nan 0.000 0.417 277 Y N -0.852 119.342 120.300 -0.178 0.000 2.558 277 Y HA 0.126 4.679 4.550 0.005 0.000 0.273 277 Y C 1.899 177.660 175.900 -0.231 0.000 1.100 277 Y CA 0.292 58.288 58.100 -0.173 0.000 1.276 277 Y CB -0.067 38.310 38.460 -0.138 0.000 1.196 277 Y HN 0.049 nan 8.280 nan 0.000 0.527 278 N N -0.937 117.593 118.700 -0.284 0.000 2.282 278 N HA 0.024 4.767 4.740 0.005 0.000 0.185 278 N C 1.225 176.491 175.510 -0.408 0.000 1.099 278 N CA 0.153 52.913 53.050 -0.483 0.000 0.878 278 N CB 0.543 38.421 38.487 -1.015 0.000 0.993 278 N HN -0.005 nan 8.380 nan 0.000 0.481 279 V N 0.172 119.920 119.914 -0.277 0.000 2.403 279 V HA -0.035 4.088 4.120 0.005 0.000 0.239 279 V C 0.808 176.906 176.094 0.005 0.000 1.041 279 V CA 1.191 63.456 62.300 -0.058 0.000 1.051 279 V CB 0.047 31.922 31.823 0.086 0.000 0.704 279 V HN 0.214 nan 8.190 nan 0.000 0.472 280 D N -0.071 120.334 120.400 0.009 0.000 2.889 280 D HA 0.110 4.753 4.640 0.005 0.000 0.243 280 D C 1.300 177.601 176.300 0.001 0.000 1.270 280 D CA 0.006 54.019 54.000 0.022 0.000 0.838 280 D CB 0.346 41.169 40.800 0.038 0.000 1.040 280 D HN 0.442 nan 8.370 nan 0.000 0.480 281 E N 0.169 120.363 120.200 -0.010 0.000 2.335 281 E HA -0.287 4.066 4.350 0.005 0.000 0.236 281 E C 0.665 177.269 176.600 0.007 0.000 1.103 281 E CA 2.006 58.403 56.400 -0.005 0.000 1.010 281 E CB 0.094 29.790 29.700 -0.006 0.000 0.859 281 E HN 0.365 nan 8.360 nan 0.000 0.473 282 D N -0.906 119.499 120.400 0.007 0.000 2.333 282 D HA 0.005 4.648 4.640 0.005 0.000 0.208 282 D C 0.072 176.374 176.300 0.003 0.000 0.984 282 D CA 0.386 54.391 54.000 0.007 0.000 0.873 282 D CB 0.261 41.065 40.800 0.008 0.000 0.935 282 D HN -0.018 nan 8.370 nan 0.000 0.521 283 N N 0.796 119.495 118.700 -0.001 0.000 2.818 283 N HA 0.223 4.966 4.740 0.005 0.000 0.301 283 N C -2.695 172.797 175.510 -0.030 0.000 1.821 283 N CA -1.309 51.734 53.050 -0.011 0.000 0.930 283 N CB 1.038 39.523 38.487 -0.003 0.000 1.263 283 N HN -0.025 nan 8.380 nan 0.000 0.487 284 P HA 0.398 nan 4.420 nan 0.000 0.271 284 P C 0.407 177.594 177.300 -0.188 0.000 1.216 284 P CA 0.238 63.268 63.100 -0.116 0.000 0.771 284 P CB 0.934 32.592 31.700 -0.070 0.000 0.864 285 G N 1.416 110.052 108.800 -0.273 0.000 2.353 285 G HA2 0.111 4.074 3.960 0.005 0.000 0.424 285 G HA3 0.111 4.074 3.960 0.005 0.000 0.424 285 G C -1.720 173.125 174.900 -0.091 0.000 1.320 285 G CA -0.948 43.952 45.100 -0.333 0.000 0.995 285 G HN 0.324 nan 8.290 nan 0.000 0.580 286 F N 0.750 120.617 119.950 -0.139 0.000 2.495 286 F HA 0.435 4.965 4.527 0.005 0.000 0.327 286 F C 0.756 176.481 175.800 -0.125 0.000 1.103 286 F CA -1.244 56.690 58.000 -0.110 0.000 0.949 286 F CB 2.046 41.004 39.000 -0.071 0.000 1.142 286 F HN 0.219 nan 8.300 nan 0.000 0.457 287 Q N 2.908 122.760 119.800 0.087 0.000 2.330 287 Q HA -0.029 4.314 4.340 0.005 0.000 0.279 287 Q C 1.142 177.131 176.000 -0.019 0.000 1.024 287 Q CA 0.357 56.157 55.803 -0.004 0.000 0.900 287 Q CB 0.843 29.565 28.738 -0.027 0.000 1.221 287 Q HN 0.766 nan 8.270 nan 0.000 0.396 288 E N 3.226 123.400 120.200 -0.044 0.000 2.113 288 E HA -0.252 4.101 4.350 0.005 0.000 0.210 288 E C -0.883 175.692 176.600 -0.042 0.000 1.040 288 E CA 1.858 58.232 56.400 -0.042 0.000 0.847 288 E CB -0.978 28.691 29.700 -0.050 0.000 0.755 288 E HN 0.533 nan 8.360 nan 0.000 0.459 289 P HA -0.195 nan 4.420 nan 0.000 0.215 289 P C 1.444 178.673 177.300 -0.118 0.000 1.157 289 P CA 1.483 64.539 63.100 -0.073 0.000 0.874 289 P CB -0.204 31.444 31.700 -0.088 0.000 0.790 290 R N -0.142 120.234 120.500 -0.206 0.000 2.080 290 R HA -0.160 4.183 4.340 0.005 0.000 0.236 290 R C 2.145 178.172 176.300 -0.455 0.000 1.137 290 R CA 1.986 57.827 56.100 -0.432 0.000 0.943 290 R CB -1.023 28.963 30.300 -0.522 0.000 0.846 290 R HN 0.065 nan 8.270 nan 0.000 0.431 291 A N 0.896 123.639 122.820 -0.129 0.000 1.940 291 A HA -0.155 4.168 4.320 0.005 0.000 0.219 291 A C 2.161 179.817 177.584 0.120 0.000 1.176 291 A CA 1.507 53.625 52.037 0.134 0.000 0.631 291 A CB -0.488 18.645 19.000 0.222 0.000 0.814 291 A HN 0.408 nan 8.150 nan 0.000 0.446 292 I N -2.209 118.393 120.570 0.054 0.000 2.286 292 I HA -0.182 3.991 4.170 0.005 0.000 0.245 292 I C 2.301 178.489 176.117 0.118 0.000 1.104 292 I CA 1.249 62.610 61.300 0.101 0.000 1.397 292 I CB -0.341 37.686 38.000 0.045 0.000 1.072 292 I HN 0.436 nan 8.210 nan 0.000 0.417 293 F N 1.517 121.382 119.950 -0.143 0.000 2.065 293 F HA -0.335 4.196 4.527 0.005 0.000 0.298 293 F C 2.410 178.187 175.800 -0.038 0.000 1.112 293 F CA 1.869 59.763 58.000 -0.177 0.000 1.212 293 F CB -0.520 38.291 39.000 -0.315 0.000 0.975 293 F HN -0.014 nan 8.300 nan 0.000 0.476 294 Y N 0.758 121.145 120.300 0.145 0.000 2.128 294 Y HA -0.225 4.328 4.550 0.005 0.000 0.284 294 Y C 2.788 178.708 175.900 0.033 0.000 1.154 294 Y CA 1.580 59.723 58.100 0.071 0.000 1.149 294 Y CB -1.828 36.732 38.460 0.167 0.000 0.976 294 Y HN 0.055 nan 8.280 nan 0.000 0.505 295 T N 0.187 114.913 114.554 0.286 0.000 2.699 295 T HA -0.246 4.107 4.350 0.005 0.000 0.268 295 T C 2.222 177.038 174.700 0.192 0.000 1.036 295 T CA 1.604 63.887 62.100 0.305 0.000 1.147 295 T CB -0.707 68.408 68.868 0.411 0.000 0.862 295 T HN 0.436 nan 8.240 nan 0.000 0.446 296 A N 1.400 124.241 122.820 0.034 0.000 1.873 296 A HA -0.156 4.167 4.320 0.005 0.000 0.215 296 A C 2.347 179.748 177.584 -0.306 0.000 1.186 296 A CA 1.482 53.379 52.037 -0.233 0.000 0.616 296 A CB -0.670 17.962 19.000 -0.612 0.000 0.823 296 A HN 0.541 nan 8.150 nan 0.000 0.442 297 Q N -0.505 119.031 119.800 -0.439 0.000 2.030 297 Q HA -0.167 4.176 4.340 0.005 0.000 0.204 297 Q C 2.124 177.818 176.000 -0.510 0.000 0.986 297 Q CA 1.722 57.123 55.803 -0.670 0.000 0.843 297 Q CB -0.395 28.119 28.738 -0.373 0.000 0.904 297 Q HN 0.735 nan 8.270 nan 0.000 0.420 298 I N 0.150 120.630 120.570 -0.150 0.000 2.208 298 I HA -0.284 3.890 4.170 0.005 0.000 0.245 298 I C 2.303 178.393 176.117 -0.044 0.000 1.097 298 I CA 0.890 62.173 61.300 -0.029 0.000 1.363 298 I CB -0.323 37.736 38.000 0.099 0.000 1.051 298 I HN 0.048 nan 8.210 nan 0.000 0.413 299 V N 0.200 120.113 119.914 -0.001 0.000 2.469 299 V HA -0.296 3.827 4.120 0.005 0.000 0.251 299 V C 2.490 178.532 176.094 -0.086 0.000 1.064 299 V CA 2.209 64.541 62.300 0.053 0.000 1.066 299 V CB -0.431 31.463 31.823 0.119 0.000 0.667 299 V HN 0.405 nan 8.190 nan 0.000 0.461 300 S N 0.209 115.764 115.700 -0.242 0.000 2.368 300 S HA -0.084 4.389 4.470 0.005 0.000 0.224 300 S C 2.108 176.630 174.600 -0.131 0.000 1.029 300 S CA 1.133 59.155 58.200 -0.296 0.000 0.988 300 S CB -0.620 62.225 63.200 -0.591 0.000 0.838 300 S HN 0.689 nan 8.310 nan 0.000 0.462 301 G N 2.123 110.878 108.800 -0.075 0.000 2.469 301 G HA2 -0.201 3.763 3.960 0.005 0.000 0.219 301 G HA3 -0.201 3.763 3.960 0.005 0.000 0.219 301 G C 1.317 176.148 174.900 -0.115 0.000 1.150 301 G CA 0.856 45.985 45.100 0.048 0.000 0.763 301 G HN 0.434 nan 8.290 nan 0.000 0.561 302 L N -0.113 120.984 121.223 -0.211 0.000 2.027 302 L HA -0.020 4.323 4.340 0.005 0.000 0.206 302 L C 2.756 179.220 176.870 -0.676 0.000 1.074 302 L CA 1.456 55.990 54.840 -0.509 0.000 0.745 302 L CB -0.523 41.276 42.059 -0.433 0.000 0.898 302 L HN 0.332 nan 8.230 nan 0.000 0.433 303 E N -0.455 119.544 120.200 -0.334 0.000 2.118 303 E HA -0.264 4.089 4.350 0.005 0.000 0.195 303 E C 2.187 178.613 176.600 -0.291 0.000 0.992 303 E CA 1.285 57.547 56.400 -0.230 0.000 0.804 303 E CB 0.071 29.687 29.700 -0.140 0.000 0.741 303 E HN 0.510 nan 8.360 nan 0.000 0.458 304 H N 0.461 119.446 119.070 -0.142 0.000 2.293 304 H HA -0.124 4.435 4.556 0.005 0.000 0.300 304 H C 2.435 177.649 175.328 -0.190 0.000 1.082 304 H CA 1.375 57.357 56.048 -0.109 0.000 1.308 304 H CB -0.462 29.272 29.762 -0.046 0.000 1.375 304 H HN 0.238 nan 8.280 nan 0.000 0.495 305 L N 0.003 121.125 121.223 -0.167 0.000 2.012 305 L HA -0.238 4.105 4.340 0.005 0.000 0.210 305 L C 2.489 179.228 176.870 -0.218 0.000 1.073 305 L CA 1.589 56.311 54.840 -0.197 0.000 0.748 305 L CB -0.633 41.276 42.059 -0.250 0.000 0.891 305 L HN 0.426 nan 8.230 nan 0.000 0.431 306 H N -1.280 117.497 119.070 -0.489 0.000 2.423 306 H HA -0.134 4.425 4.556 0.005 0.000 0.297 306 H C 2.286 177.091 175.328 -0.872 0.000 1.075 306 H CA 0.628 55.982 56.048 -1.157 0.000 1.342 306 H CB 0.106 28.605 29.762 -2.105 0.000 1.395 306 H HN 0.395 nan 8.280 nan 0.000 0.530 307 Q N 0.455 120.060 119.800 -0.325 0.000 2.226 307 Q HA -0.069 4.274 4.340 0.005 0.000 0.204 307 Q C 1.139 177.144 176.000 0.008 0.000 0.975 307 Q CA 0.764 56.552 55.803 -0.025 0.000 0.866 307 Q CB 0.339 29.126 28.738 0.083 0.000 0.915 307 Q HN 0.335 nan 8.270 nan 0.000 0.440 308 R N 0.731 121.221 120.500 -0.017 0.000 2.480 308 R HA 0.128 4.471 4.340 0.005 0.000 0.277 308 R C -0.286 176.058 176.300 0.074 0.000 1.008 308 R CA -0.123 55.994 56.100 0.028 0.000 1.090 308 R CB -0.193 30.111 30.300 0.006 0.000 1.234 308 R HN 0.255 nan 8.270 nan 0.000 0.549 309 N N 1.233 120.003 118.700 0.116 0.000 2.725 309 N HA -0.200 4.543 4.740 0.005 0.000 0.251 309 N C -0.608 175.093 175.510 0.319 0.000 1.031 309 N CA 0.932 54.175 53.050 0.321 0.000 0.720 309 N CB -1.034 37.602 38.487 0.248 0.000 0.930 309 N HN 0.366 nan 8.380 nan 0.000 0.543 310 I N 0.959 121.711 120.570 0.304 0.000 2.404 310 I HA 0.416 4.590 4.170 0.005 0.000 0.293 310 I C 0.629 176.994 176.117 0.414 0.000 0.992 310 I CA -0.738 60.715 61.300 0.254 0.000 1.149 310 I CB 1.623 39.692 38.000 0.114 0.000 1.315 310 I HN -0.088 nan 8.210 nan 0.000 0.446 311 I N 5.647 126.411 120.570 0.325 0.000 2.321 311 I HA 0.111 4.285 4.170 0.005 0.000 0.291 311 I C 0.535 176.844 176.117 0.320 0.000 0.998 311 I CA -0.555 60.956 61.300 0.352 0.000 1.227 311 I CB 1.343 39.479 38.000 0.226 0.000 1.368 311 I HN 0.622 nan 8.210 nan 0.000 0.466 312 Y N 6.745 127.142 120.300 0.162 0.000 2.089 312 Y HA -0.207 4.346 4.550 0.005 0.000 0.282 312 Y C 1.879 177.815 175.900 0.061 0.000 1.139 312 Y CA 1.461 59.608 58.100 0.078 0.000 1.123 312 Y CB -0.104 38.379 38.460 0.038 0.000 0.980 312 Y HN 0.637 nan 8.280 nan 0.000 0.493 313 R N -0.941 119.600 120.500 0.067 0.000 3.922 313 R HA -0.226 4.118 4.340 0.005 0.000 0.447 313 R C -0.183 175.954 176.300 -0.273 0.000 1.035 313 R CA 1.273 57.325 56.100 -0.081 0.000 1.289 313 R CB -1.619 28.692 30.300 0.019 0.000 1.906 313 R HN 0.380 nan 8.270 nan 0.000 0.540 314 D N -0.268 119.724 120.400 -0.680 0.000 2.712 314 D HA 0.127 4.770 4.640 0.005 0.000 0.300 314 D C -0.848 174.820 176.300 -1.054 0.000 1.521 314 D CA -0.394 53.194 54.000 -0.688 0.000 0.790 314 D CB 0.408 40.992 40.800 -0.359 0.000 1.155 314 D HN 0.092 nan 8.370 nan 0.000 0.456 315 L N 2.152 122.692 121.223 -1.138 0.000 2.455 315 L HA 0.336 4.679 4.340 0.005 0.000 0.272 315 L C -0.223 176.357 176.870 -0.483 0.000 1.174 315 L CA 0.763 55.220 54.840 -0.639 0.000 0.869 315 L CB -0.016 41.925 42.059 -0.197 0.000 1.130 315 L HN 0.163 nan 8.230 nan 0.000 0.474 316 K N 2.499 122.683 120.400 -0.360 0.000 2.685 316 K HA 0.382 4.705 4.320 0.005 0.000 0.290 316 K C -2.849 173.644 176.600 -0.178 0.000 1.018 316 K CA -1.375 54.600 56.287 -0.519 0.000 0.860 316 K CB 0.507 32.356 32.500 -1.085 0.000 1.498 316 K HN 0.075 nan 8.250 nan 0.000 0.390 317 P HA -0.279 nan 4.420 nan 0.000 0.216 317 P C 0.695 178.023 177.300 0.046 0.000 1.154 317 P CA 1.683 64.813 63.100 0.050 0.000 0.865 317 P CB 0.059 31.829 31.700 0.117 0.000 0.789 318 E N -1.524 118.684 120.200 0.014 0.000 2.418 318 E HA -0.093 4.260 4.350 0.005 0.000 0.197 318 E C 0.921 177.536 176.600 0.026 0.000 1.026 318 E CA 0.863 57.285 56.400 0.036 0.000 0.862 318 E CB -0.950 28.765 29.700 0.026 0.000 0.799 318 E HN 0.301 nan 8.360 nan 0.000 0.518 319 N N 0.423 119.129 118.700 0.010 0.000 2.254 319 N HA 0.079 4.822 4.740 0.005 0.000 0.190 319 N C -0.489 175.069 175.510 0.080 0.000 1.107 319 N CA 0.067 53.148 53.050 0.052 0.000 0.869 319 N CB 1.156 39.689 38.487 0.075 0.000 0.983 319 N HN -0.058 nan 8.380 nan 0.000 0.487 320 V N 2.689 122.640 119.914 0.060 0.000 2.364 320 V HA 0.346 4.469 4.120 0.005 0.000 0.272 320 V C 0.127 176.238 176.094 0.028 0.000 1.036 320 V CA -0.534 61.796 62.300 0.050 0.000 0.880 320 V CB 1.080 32.926 31.823 0.039 0.000 0.991 320 V HN 0.010 nan 8.190 nan 0.000 0.460 321 L N 5.474 126.715 121.223 0.030 0.000 2.344 321 L HA 0.611 4.954 4.340 0.005 0.000 0.272 321 L C -0.388 176.492 176.870 0.017 0.000 1.035 321 L CA -0.678 54.180 54.840 0.031 0.000 0.807 321 L CB 1.575 43.657 42.059 0.039 0.000 1.237 321 L HN 0.343 nan 8.230 nan 0.000 0.442 322 L N 1.577 122.819 121.223 0.032 0.000 2.295 322 L HA 0.322 4.665 4.340 0.005 0.000 0.285 322 L C -0.420 176.493 176.870 0.072 0.000 1.035 322 L CA -0.752 54.113 54.840 0.042 0.000 0.806 322 L CB 1.734 43.816 42.059 0.039 0.000 1.214 322 L HN 0.676 nan 8.230 nan 0.000 0.426 323 D N 0.326 120.774 120.400 0.080 0.000 2.478 323 D HA 0.063 4.706 4.640 0.005 0.000 0.269 323 D C 0.401 176.747 176.300 0.078 0.000 1.232 323 D CA -0.497 53.546 54.000 0.071 0.000 1.059 323 D CB 0.642 41.478 40.800 0.060 0.000 1.104 323 D HN 0.434 nan 8.370 nan 0.000 0.566 324 D N -1.111 119.326 120.400 0.061 0.000 2.221 324 D HA -0.120 4.524 4.640 0.005 0.000 0.204 324 D C 0.769 177.096 176.300 0.046 0.000 0.982 324 D CA 1.201 55.233 54.000 0.054 0.000 0.857 324 D CB -0.025 40.798 40.800 0.038 0.000 0.934 324 D HN 0.372 nan 8.370 nan 0.000 0.475 325 D N -1.128 119.303 120.400 0.052 0.000 2.346 325 D HA 0.125 4.768 4.640 0.005 0.000 0.206 325 D C 1.628 177.968 176.300 0.066 0.000 1.001 325 D CA 0.915 54.940 54.000 0.042 0.000 0.871 325 D CB 0.617 41.445 40.800 0.047 0.000 0.943 325 D HN 0.305 nan 8.370 nan 0.000 0.518 326 G N 1.056 109.925 108.800 0.116 0.000 2.144 326 G HA2 -0.216 3.747 3.960 0.005 0.000 0.218 326 G HA3 -0.216 3.747 3.960 0.005 0.000 0.218 326 G C 0.131 175.197 174.900 0.276 0.000 0.988 326 G CA -0.487 44.724 45.100 0.184 0.000 0.659 326 G HN 0.136 nan 8.290 nan 0.000 0.522 327 N N -0.561 118.284 118.700 0.241 0.000 2.463 327 N HA 0.600 5.343 4.740 0.005 0.000 0.270 327 N C -0.292 175.349 175.510 0.217 0.000 1.205 327 N CA -0.152 53.082 53.050 0.307 0.000 0.974 327 N CB 2.070 40.703 38.487 0.244 0.000 1.197 327 N HN 0.126 nan 8.380 nan 0.000 0.504 328 V N 1.223 121.282 119.914 0.241 0.000 2.735 328 V HA 0.490 4.613 4.120 0.005 0.000 0.310 328 V C -0.489 175.718 176.094 0.189 0.000 1.061 328 V CA -0.581 61.803 62.300 0.141 0.000 0.913 328 V CB 1.872 33.735 31.823 0.066 0.000 1.005 328 V HN 0.577 nan 8.190 nan 0.000 0.428 329 R N 4.151 124.721 120.500 0.117 0.000 2.725 329 R HA 0.608 4.951 4.340 0.005 0.000 0.277 329 R C -0.649 175.693 176.300 0.070 0.000 0.987 329 R CA -0.771 55.400 56.100 0.119 0.000 0.901 329 R CB 2.479 32.821 30.300 0.070 0.000 1.207 329 R HN 0.821 nan 8.270 nan 0.000 0.463 330 I N -0.276 120.321 120.570 0.045 0.000 2.662 330 I HA 0.523 4.697 4.170 0.005 0.000 0.291 330 I C -0.144 175.947 176.117 -0.044 0.000 1.046 330 I CA 0.125 61.423 61.300 -0.003 0.000 1.361 330 I CB 1.482 39.426 38.000 -0.093 0.000 1.429 330 I HN 0.721 nan 8.210 nan 0.000 0.558 331 S N 2.659 118.360 115.700 0.002 0.000 2.656 331 S HA 0.439 4.912 4.470 0.005 0.000 0.273 331 S C -0.810 173.840 174.600 0.083 0.000 1.168 331 S CA -0.668 57.538 58.200 0.011 0.000 0.817 331 S CB 1.535 64.755 63.200 0.033 0.000 1.146 331 S HN 1.030 nan 8.310 nan 0.000 0.475 332 D N -0.491 119.956 120.400 0.078 0.000 4.669 332 D HA -0.110 4.533 4.640 0.005 0.000 0.240 332 D C -0.875 175.541 176.300 0.193 0.000 1.111 332 D CA 0.369 54.443 54.000 0.124 0.000 1.179 332 D CB -1.024 39.850 40.800 0.123 0.000 0.750 332 D HN 0.619 nan 8.370 nan 0.000 0.360 333 L N 2.451 123.760 121.223 0.144 0.000 3.229 333 L HA 0.361 4.704 4.340 0.005 0.000 0.286 333 L C 2.259 179.222 176.870 0.156 0.000 1.239 333 L CA 0.425 55.362 54.840 0.162 0.000 1.035 333 L CB 0.879 42.968 42.059 0.049 0.000 1.408 333 L HN 0.482 nan 8.230 nan 0.000 0.593 334 G N -0.202 108.691 108.800 0.154 0.000 2.498 334 G HA2 -0.149 3.814 3.960 0.005 0.000 0.219 334 G HA3 -0.149 3.814 3.960 0.005 0.000 0.219 334 G C 1.246 176.230 174.900 0.140 0.000 1.119 334 G CA 0.651 45.842 45.100 0.151 0.000 0.766 334 G HN 0.348 nan 8.290 nan 0.000 0.552 335 L N 0.253 121.559 121.223 0.139 0.000 2.640 335 L HA 0.392 4.735 4.340 0.005 0.000 0.230 335 L C 1.796 178.747 176.870 0.135 0.000 1.123 335 L CA -0.418 54.491 54.840 0.115 0.000 0.900 335 L CB 0.088 42.188 42.059 0.068 0.000 1.146 335 L HN 0.188 nan 8.230 nan 0.000 0.484 336 A N 0.427 123.351 122.820 0.173 0.000 2.475 336 A HA 0.328 4.651 4.320 0.005 0.000 0.239 336 A C -0.292 177.375 177.584 0.138 0.000 1.087 336 A CA 0.231 52.377 52.037 0.182 0.000 0.779 336 A CB 0.663 19.762 19.000 0.166 0.000 1.036 336 A HN -0.001 nan 8.150 nan 0.000 0.506 337 V N 0.700 120.696 119.914 0.136 0.000 2.808 337 V HA 0.471 4.595 4.120 0.005 0.000 0.308 337 V C -0.909 175.241 176.094 0.094 0.000 1.099 337 V CA -0.673 61.688 62.300 0.100 0.000 0.920 337 V CB 2.018 33.890 31.823 0.082 0.000 1.014 337 V HN 0.982 nan 8.190 nan 0.000 0.425 338 E N 6.522 126.764 120.200 0.071 0.000 2.115 338 E HA 0.421 4.775 4.350 0.005 0.000 0.282 338 E C -0.867 175.763 176.600 0.050 0.000 0.987 338 E CA -0.529 55.912 56.400 0.069 0.000 0.797 338 E CB 1.779 31.510 29.700 0.052 0.000 1.086 338 E HN 0.588 nan 8.360 nan 0.000 0.397 339 L N 3.830 125.087 121.223 0.057 0.000 2.500 339 L HA 0.076 4.419 4.340 0.005 0.000 0.272 339 L C 0.418 177.309 176.870 0.035 0.000 1.149 339 L CA -0.229 54.626 54.840 0.024 0.000 0.897 339 L CB -0.177 41.889 42.059 0.012 0.000 1.178 339 L HN 0.310 nan 8.230 nan 0.000 0.473 340 K N 2.802 123.212 120.400 0.018 0.000 2.518 340 K HA 0.109 4.432 4.320 0.005 0.000 0.276 340 K C 0.356 176.972 176.600 0.026 0.000 0.974 340 K CA 0.048 56.347 56.287 0.020 0.000 0.986 340 K CB 0.337 32.843 32.500 0.010 0.000 0.901 340 K HN 0.664 nan 8.250 nan 0.000 0.497 341 A N 1.953 124.791 122.820 0.030 0.000 2.567 341 A HA 0.365 4.688 4.320 0.005 0.000 0.240 341 A C 1.500 179.101 177.584 0.029 0.000 1.053 341 A CA 0.766 52.825 52.037 0.036 0.000 0.755 341 A CB -0.883 18.137 19.000 0.032 0.000 0.978 341 A HN 0.950 nan 8.150 nan 0.000 0.507 342 G N 0.659 109.481 108.800 0.036 0.000 2.284 342 G HA2 -0.285 3.678 3.960 0.005 0.000 0.247 342 G HA3 -0.285 3.678 3.960 0.005 0.000 0.247 342 G C 0.506 175.418 174.900 0.019 0.000 1.012 342 G CA 0.608 45.725 45.100 0.028 0.000 0.618 342 G HN 1.216 nan 8.290 nan 0.000 0.521 343 Q N 1.194 121.001 119.800 0.012 0.000 2.304 343 Q HA 0.511 4.854 4.340 0.005 0.000 0.260 343 Q C 1.545 177.532 176.000 -0.021 0.000 0.965 343 Q CA 0.759 56.554 55.803 -0.013 0.000 0.898 343 Q CB 0.663 29.386 28.738 -0.026 0.000 1.196 343 Q HN 0.499 nan 8.270 nan 0.000 0.402 344 T N 0.420 114.946 114.554 -0.047 0.000 2.969 344 T HA 0.325 4.678 4.350 0.005 0.000 0.250 344 T C 0.195 174.794 174.700 -0.169 0.000 1.021 344 T CA -0.047 62.012 62.100 -0.068 0.000 1.003 344 T CB 0.531 69.386 68.868 -0.021 0.000 1.040 344 T HN 0.427 nan 8.240 nan 0.000 0.492 345 K N 0.052 120.350 120.400 -0.169 0.000 2.509 345 K HA 0.701 5.024 4.320 0.005 0.000 0.266 345 K C -1.370 175.066 176.600 -0.273 0.000 0.987 345 K CA -0.695 55.449 56.287 -0.237 0.000 0.868 345 K CB 2.566 34.961 32.500 -0.176 0.000 1.421 345 K HN 0.025 nan 8.250 nan 0.000 0.444 346 T N 0.168 114.459 114.554 -0.438 0.000 2.816 346 T HA 0.480 4.833 4.350 0.005 0.000 0.299 346 T C -1.732 172.559 174.700 -0.682 0.000 1.230 346 T CA -0.725 61.098 62.100 -0.460 0.000 1.007 346 T CB 1.317 69.943 68.868 -0.403 0.000 1.289 346 T HN 0.465 nan 8.240 nan 0.000 0.508 347 K N 0.274 120.434 120.400 -0.400 0.000 2.395 347 K HA 0.781 5.104 4.320 0.005 0.000 0.245 347 K C -0.707 175.877 176.600 -0.027 0.000 1.017 347 K CA -1.084 55.066 56.287 -0.228 0.000 0.852 347 K CB 2.125 34.576 32.500 -0.081 0.000 1.311 347 K HN 1.035 nan 8.250 nan 0.000 0.452 348 G N 1.075 109.982 108.800 0.177 0.000 2.760 348 G HA2 -0.096 3.867 3.960 0.005 0.000 0.540 348 G HA3 -0.096 3.867 3.960 0.005 0.000 0.540 348 G C -1.951 173.109 174.900 0.265 0.000 1.476 348 G CA -1.043 44.178 45.100 0.201 0.000 0.949 348 G HN 0.521 nan 8.290 nan 0.000 0.633 349 Y N 1.818 122.170 120.300 0.087 0.000 2.496 349 Y HA 0.494 5.047 4.550 0.005 0.000 0.334 349 Y C 0.456 176.378 175.900 0.036 0.000 1.080 349 Y CA 1.184 59.307 58.100 0.040 0.000 1.355 349 Y CB 0.667 39.135 38.460 0.014 0.000 1.193 349 Y HN 1.429 nan 8.280 nan 0.000 0.523 350 A N 4.416 127.119 122.820 -0.196 0.000 2.547 350 A HA 0.710 5.033 4.320 0.005 0.000 0.298 350 A C -0.420 177.035 177.584 -0.216 0.000 1.062 350 A CA 0.057 52.040 52.037 -0.090 0.000 0.748 350 A CB 0.712 19.729 19.000 0.029 0.000 1.288 350 A HN 1.578 nan 8.150 nan 0.000 0.396 351 G N -0.170 108.543 108.800 -0.145 0.000 2.340 351 G HA2 0.522 4.485 3.960 0.005 0.000 0.282 351 G HA3 0.522 4.485 3.960 0.005 0.000 0.282 351 G C -0.735 174.120 174.900 -0.074 0.000 1.312 351 G CA 0.005 45.025 45.100 -0.134 0.000 0.942 351 G HN 1.262 nan 8.290 nan 0.000 0.495 352 T N 2.898 117.436 114.554 -0.028 0.000 2.767 352 T HA 0.608 4.961 4.350 0.005 0.000 0.284 352 T C -2.547 172.237 174.700 0.141 0.000 0.973 352 T CA -0.739 61.401 62.100 0.066 0.000 0.996 352 T CB 1.726 70.634 68.868 0.067 0.000 0.927 352 T HN 0.369 nan 8.240 nan 0.000 0.456 353 P HA 0.191 nan 4.420 nan 0.000 0.260 353 P C 1.010 178.363 177.300 0.088 0.000 1.185 353 P CA 1.051 64.192 63.100 0.068 0.000 0.763 353 P CB 0.169 31.910 31.700 0.067 0.000 0.776 354 G N 1.625 110.420 108.800 -0.008 0.000 2.179 354 G HA2 -0.275 3.689 3.960 0.005 0.000 0.220 354 G HA3 -0.275 3.689 3.960 0.005 0.000 0.220 354 G C 0.419 175.108 174.900 -0.351 0.000 0.990 354 G CA -0.292 44.724 45.100 -0.141 0.000 0.646 354 G HN 0.467 nan 8.290 nan 0.000 0.517 355 F N 0.145 120.143 119.950 0.080 0.000 2.876 355 F HA 0.504 5.034 4.527 0.005 0.000 0.344 355 F C 1.524 177.392 175.800 0.113 0.000 1.029 355 F CA -0.351 57.718 58.000 0.114 0.000 1.154 355 F CB 0.252 39.266 39.000 0.023 0.000 1.040 355 F HN 0.031 nan 8.300 nan 0.000 0.576 356 M N 1.453 121.117 119.600 0.106 0.000 2.238 356 M HA 0.343 4.826 4.480 0.005 0.000 0.350 356 M C 0.356 176.527 176.300 -0.215 0.000 1.321 356 M CA -0.216 55.022 55.300 -0.103 0.000 1.097 356 M CB 0.604 33.041 32.600 -0.270 0.000 1.713 356 M HN 0.097 nan 8.290 nan 0.000 0.455 357 A N 5.012 127.610 122.820 -0.371 0.000 2.322 357 A HA 0.464 4.787 4.320 0.005 0.000 0.269 357 A C -1.810 175.388 177.584 -0.643 0.000 1.094 357 A CA -1.569 49.954 52.037 -0.856 0.000 0.807 357 A CB -0.035 18.590 19.000 -0.625 0.000 1.047 357 A HN 0.597 nan 8.150 nan 0.000 0.487 358 P HA -0.258 nan 4.420 nan 0.000 0.216 358 P C 0.872 178.021 177.300 -0.252 0.000 1.167 358 P CA 2.189 65.053 63.100 -0.394 0.000 0.914 358 P CB 0.034 31.533 31.700 -0.336 0.000 0.793 359 E N -0.598 119.475 120.200 -0.211 0.000 2.114 359 E HA -0.203 4.150 4.350 0.005 0.000 0.199 359 E C 2.057 178.607 176.600 -0.083 0.000 1.008 359 E CA 1.000 57.340 56.400 -0.099 0.000 0.810 359 E CB -1.364 28.317 29.700 -0.031 0.000 0.739 359 E HN 0.230 nan 8.360 nan 0.000 0.456 360 L N 0.109 121.196 121.223 -0.226 0.000 2.056 360 L HA -0.115 4.228 4.340 0.005 0.000 0.207 360 L C 2.082 178.870 176.870 -0.135 0.000 1.078 360 L CA 1.203 55.876 54.840 -0.278 0.000 0.749 360 L CB -0.049 41.653 42.059 -0.594 0.000 0.901 360 L HN 0.145 nan 8.230 nan 0.000 0.433 361 L N -0.614 120.510 121.223 -0.166 0.000 2.056 361 L HA -0.213 4.130 4.340 0.005 0.000 0.207 361 L C 2.182 179.043 176.870 -0.016 0.000 1.078 361 L CA 1.009 55.804 54.840 -0.075 0.000 0.749 361 L CB -0.458 41.524 42.059 -0.128 0.000 0.901 361 L HN 0.284 nan 8.230 nan 0.000 0.433 362 L N 0.190 121.387 121.223 -0.043 0.000 2.675 362 L HA 0.028 4.371 4.340 0.005 0.000 0.238 362 L C 1.472 178.349 176.870 0.012 0.000 1.155 362 L CA 0.505 55.332 54.840 -0.021 0.000 0.881 362 L CB -0.934 41.104 42.059 -0.035 0.000 1.008 362 L HN 0.540 nan 8.230 nan 0.000 0.443 363 G N 0.086 108.911 108.800 0.041 0.000 2.166 363 G HA2 -0.289 3.675 3.960 0.005 0.000 0.260 363 G HA3 -0.289 3.675 3.960 0.005 0.000 0.260 363 G C 0.242 175.182 174.900 0.066 0.000 0.986 363 G CA 0.277 45.418 45.100 0.068 0.000 0.683 363 G HN 0.485 nan 8.290 nan 0.000 0.527 364 E N 0.395 120.635 120.200 0.067 0.000 2.405 364 E HA 0.445 4.798 4.350 0.005 0.000 0.253 364 E C 0.712 177.368 176.600 0.094 0.000 1.257 364 E CA -0.102 56.333 56.400 0.058 0.000 0.960 364 E CB 0.359 30.082 29.700 0.039 0.000 1.077 364 E HN 0.688 nan 8.360 nan 0.000 0.512 365 E N 0.643 120.854 120.200 0.020 0.000 2.249 365 E HA 0.294 4.648 4.350 0.005 0.000 0.280 365 E C -1.102 175.470 176.600 -0.046 0.000 1.016 365 E CA -0.589 55.759 56.400 -0.087 0.000 0.830 365 E CB 0.605 30.230 29.700 -0.124 0.000 1.081 365 E HN 0.421 nan 8.360 nan 0.000 0.395 366 Y N -0.007 120.246 120.300 -0.078 0.000 2.633 366 Y HA 0.656 5.209 4.550 0.005 0.000 0.339 366 Y C -0.567 175.243 175.900 -0.151 0.000 1.045 366 Y CA -1.456 56.588 58.100 -0.094 0.000 1.098 366 Y CB 1.061 39.469 38.460 -0.086 0.000 1.296 366 Y HN 0.408 nan 8.280 nan 0.000 0.494 367 D N -0.333 120.102 120.400 0.058 0.000 2.589 367 D HA 0.325 4.968 4.640 0.005 0.000 0.268 367 D C 0.611 176.783 176.300 -0.214 0.000 1.182 367 D CA -0.865 53.031 54.000 -0.173 0.000 1.087 367 D CB 0.623 41.405 40.800 -0.030 0.000 1.186 367 D HN 0.546 nan 8.370 nan 0.000 0.620 368 F N 0.279 120.206 119.950 -0.037 0.000 2.365 368 F HA -0.115 4.415 4.527 0.005 0.000 0.300 368 F C 2.518 178.289 175.800 -0.050 0.000 1.090 368 F CA 0.728 58.557 58.000 -0.286 0.000 1.408 368 F CB -0.540 37.929 39.000 -0.886 0.000 1.060 368 F HN 0.170 nan 8.300 nan 0.000 0.534 369 S N 0.271 116.139 115.700 0.279 0.000 2.381 369 S HA -0.284 4.189 4.470 0.005 0.000 0.230 369 S C 2.085 176.856 174.600 0.284 0.000 1.052 369 S CA 1.539 59.954 58.200 0.359 0.000 1.068 369 S CB -1.435 61.893 63.200 0.213 0.000 0.918 369 S HN 0.220 nan 8.310 nan 0.000 0.448 370 V N 3.107 123.104 119.914 0.138 0.000 2.277 370 V HA -0.310 3.813 4.120 0.005 0.000 0.255 370 V C 2.511 178.671 176.094 0.110 0.000 1.074 370 V CA 2.585 64.912 62.300 0.044 0.000 1.058 370 V CB -0.939 30.820 31.823 -0.106 0.000 0.656 370 V HN 0.512 nan 8.190 nan 0.000 0.449 371 D N -1.774 118.668 120.400 0.070 0.000 2.178 371 D HA -0.149 4.494 4.640 0.005 0.000 0.201 371 D C 1.964 178.235 176.300 -0.047 0.000 0.980 371 D CA 1.338 55.339 54.000 0.001 0.000 0.842 371 D CB -0.223 40.604 40.800 0.044 0.000 0.948 371 D HN 0.647 nan 8.370 nan 0.000 0.472 372 Y N -0.621 119.822 120.300 0.238 0.000 2.314 372 Y HA -0.085 4.468 4.550 0.005 0.000 0.293 372 Y C 2.133 178.129 175.900 0.160 0.000 1.129 372 Y CA 0.287 58.504 58.100 0.195 0.000 1.201 372 Y CB -0.311 38.255 38.460 0.176 0.000 0.999 372 Y HN -0.082 nan 8.280 nan 0.000 0.541 373 F N 0.539 120.594 119.950 0.175 0.000 2.134 373 F HA -0.186 4.344 4.527 0.005 0.000 0.299 373 F C 2.312 178.189 175.800 0.129 0.000 1.097 373 F CA 1.208 59.276 58.000 0.115 0.000 1.264 373 F CB -0.423 38.617 39.000 0.067 0.000 1.001 373 F HN -0.025 nan 8.300 nan 0.000 0.479 374 A N 0.212 123.186 122.820 0.256 0.000 1.930 374 A HA -0.145 4.178 4.320 0.005 0.000 0.217 374 A C 2.070 179.763 177.584 0.181 0.000 1.175 374 A CA 1.553 53.737 52.037 0.244 0.000 0.627 374 A CB -1.190 17.917 19.000 0.178 0.000 0.815 374 A HN 0.493 nan 8.150 nan 0.000 0.443 375 L N 0.311 121.617 121.223 0.138 0.000 2.012 375 L HA -0.070 4.273 4.340 0.005 0.000 0.210 375 L C 2.375 179.329 176.870 0.139 0.000 1.073 375 L CA 2.477 57.416 54.840 0.165 0.000 0.748 375 L CB -1.202 40.984 42.059 0.212 0.000 0.891 375 L HN 0.293 nan 8.230 nan 0.000 0.431 376 G N -1.027 107.785 108.800 0.019 0.000 2.446 376 G HA2 -0.223 3.740 3.960 0.005 0.000 0.217 376 G HA3 -0.223 3.740 3.960 0.005 0.000 0.217 376 G C 1.522 176.404 174.900 -0.030 0.000 1.168 376 G CA 1.196 46.257 45.100 -0.065 0.000 0.771 376 G HN 0.364 nan 8.290 nan 0.000 0.551 377 V N 0.862 120.698 119.914 -0.130 0.000 2.490 377 V HA -0.167 3.956 4.120 0.005 0.000 0.250 377 V C 3.054 179.252 176.094 0.174 0.000 1.061 377 V CA 2.245 64.477 62.300 -0.113 0.000 1.064 377 V CB -0.818 30.864 31.823 -0.235 0.000 0.670 377 V HN 0.379 nan 8.190 nan 0.000 0.461 378 T N 0.402 115.124 114.554 0.280 0.000 2.809 378 T HA -0.083 4.270 4.350 0.005 0.000 0.260 378 T C 1.895 176.758 174.700 0.271 0.000 1.039 378 T CA 1.482 63.776 62.100 0.323 0.000 1.141 378 T CB -0.274 68.752 68.868 0.264 0.000 0.869 378 T HN 0.317 nan 8.240 nan 0.000 0.437 379 L N 0.663 122.053 121.223 0.278 0.000 2.042 379 L HA -0.046 4.297 4.340 0.005 0.000 0.210 379 L C 2.069 179.112 176.870 0.288 0.000 1.076 379 L CA 1.741 56.758 54.840 0.295 0.000 0.749 379 L CB -1.146 41.125 42.059 0.353 0.000 0.893 379 L HN 0.333 nan 8.230 nan 0.000 0.432 380 Y N 0.592 121.016 120.300 0.206 0.000 2.114 380 Y HA -0.342 4.211 4.550 0.005 0.000 0.282 380 Y C 2.735 178.723 175.900 0.147 0.000 1.165 380 Y CA 2.426 60.682 58.100 0.259 0.000 1.148 380 Y CB -0.131 38.382 38.460 0.087 0.000 0.972 380 Y HN 0.481 nan 8.280 nan 0.000 0.504 381 E N -0.299 120.087 120.200 0.310 0.000 2.106 381 E HA -0.236 4.117 4.350 0.005 0.000 0.192 381 E C 2.186 178.738 176.600 -0.080 0.000 0.984 381 E CA 1.299 57.794 56.400 0.159 0.000 0.806 381 E CB -0.219 29.610 29.700 0.215 0.000 0.750 381 E HN 0.556 nan 8.360 nan 0.000 0.458 382 M N -0.001 119.561 119.600 -0.063 0.000 2.279 382 M HA -0.141 4.343 4.480 0.005 0.000 0.264 382 M C 1.817 177.924 176.300 -0.322 0.000 1.062 382 M CA 1.210 56.362 55.300 -0.247 0.000 1.099 382 M CB 0.076 32.724 32.600 0.080 0.000 1.394 382 M HN 0.253 nan 8.290 nan 0.000 0.426 383 I N -1.481 118.932 120.570 -0.263 0.000 2.927 383 I HA -0.009 4.164 4.170 0.005 0.000 0.268 383 I C 2.133 177.954 176.117 -0.492 0.000 1.153 383 I CA 0.410 61.461 61.300 -0.416 0.000 1.459 383 I CB -0.049 37.559 38.000 -0.654 0.000 1.149 383 I HN 0.114 nan 8.210 nan 0.000 0.443 384 A N 0.522 123.082 122.820 -0.433 0.000 2.220 384 A HA 0.496 4.819 4.320 0.005 0.000 0.211 384 A C 1.595 179.081 177.584 -0.164 0.000 1.176 384 A CA 0.557 52.409 52.037 -0.307 0.000 0.834 384 A CB -0.114 18.703 19.000 -0.305 0.000 0.868 384 A HN 0.394 nan 8.150 nan 0.000 0.488 385 A N -0.302 122.388 122.820 -0.216 0.000 2.748 385 A HA -0.187 4.136 4.320 0.005 0.000 0.297 385 A C 0.479 178.154 177.584 0.151 0.000 1.508 385 A CA 1.654 53.570 52.037 -0.201 0.000 0.799 385 A CB -2.081 16.773 19.000 -0.243 0.000 1.011 385 A HN 1.415 nan 8.150 nan 0.000 0.500 386 R N -2.100 118.494 120.500 0.156 0.000 2.716 386 R HA 0.632 4.976 4.340 0.005 0.000 0.271 386 R C 0.200 176.635 176.300 0.225 0.000 1.028 386 R CA -0.482 55.741 56.100 0.205 0.000 0.883 386 R CB 0.253 30.639 30.300 0.144 0.000 1.250 386 R HN 1.054 nan 8.270 nan 0.000 0.465 387 G N 0.556 109.427 108.800 0.119 0.000 2.539 387 G HA2 0.401 4.364 3.960 0.005 0.000 0.258 387 G HA3 0.401 4.364 3.960 0.005 0.000 0.258 387 G C -1.924 172.859 174.900 -0.195 0.000 1.202 387 G CA -1.544 43.542 45.100 -0.023 0.000 0.851 387 G HN 0.462 nan 8.290 nan 0.000 0.556 388 P HA 0.118 nan 4.420 nan 0.000 0.231 388 P C 0.653 177.395 177.300 -0.930 0.000 1.168 388 P CA 0.758 63.104 63.100 -1.257 0.000 0.779 388 P CB 0.187 30.668 31.700 -2.032 0.000 0.844 389 F N -0.537 119.262 119.950 -0.251 0.000 2.728 389 F HA 0.263 4.793 4.527 0.005 0.000 0.314 389 F C 1.372 177.106 175.800 -0.111 0.000 1.094 389 F CA -0.475 57.421 58.000 -0.173 0.000 1.217 389 F CB 0.656 39.558 39.000 -0.163 0.000 1.056 389 F HN -0.219 nan 8.300 nan 0.000 0.577 390 R N 0.228 120.748 120.500 0.033 0.000 2.734 390 R HA 0.826 5.170 4.340 0.005 0.000 0.271 390 R C -1.156 175.146 176.300 0.004 0.000 1.021 390 R CA -0.929 55.183 56.100 0.021 0.000 0.893 390 R CB 1.171 31.487 30.300 0.028 0.000 1.244 390 R HN -0.121 nan 8.270 nan 0.000 0.464 391 A N 1.087 123.910 122.820 0.006 0.000 2.257 391 A HA 0.446 4.769 4.320 0.005 0.000 0.289 391 A C -0.107 177.480 177.584 0.005 0.000 1.095 391 A CA -0.729 51.312 52.037 0.007 0.000 0.836 391 A CB 0.520 19.523 19.000 0.004 0.000 1.111 391 A HN 0.711 nan 8.150 nan 0.000 0.497 392 R N -0.253 120.251 120.500 0.006 0.000 2.458 392 R HA 0.322 4.666 4.340 0.005 0.000 0.303 392 R C 1.246 177.538 176.300 -0.014 0.000 1.013 392 R CA 1.511 57.608 56.100 -0.005 0.000 1.026 392 R CB -0.359 29.941 30.300 -0.001 0.000 0.948 392 R HN 1.615 nan 8.270 nan 0.000 0.417 393 G N 3.063 111.848 108.800 -0.025 0.000 2.253 393 G HA2 -0.361 3.602 3.960 0.005 0.000 0.251 393 G HA3 -0.361 3.602 3.960 0.005 0.000 0.251 393 G C 0.066 174.956 174.900 -0.016 0.000 0.998 393 G CA 0.385 45.470 45.100 -0.025 0.000 0.621 393 G HN 0.697 nan 8.290 nan 0.000 0.524 394 E N 1.683 121.878 120.200 -0.009 0.000 2.498 394 E HA 0.332 4.685 4.350 0.005 0.000 0.252 394 E C 0.088 176.686 176.600 -0.004 0.000 1.025 394 E CA 0.229 56.626 56.400 -0.005 0.000 0.938 394 E CB 0.138 29.838 29.700 0.000 0.000 0.947 394 E HN 0.389 nan 8.360 nan 0.000 0.478 395 K N 4.611 125.008 120.400 -0.005 0.000 2.413 395 K HA 0.339 4.662 4.320 0.005 0.000 0.257 395 K C -0.553 176.046 176.600 -0.003 0.000 0.946 395 K CA -0.833 55.452 56.287 -0.003 0.000 0.823 395 K CB 1.780 34.277 32.500 -0.006 0.000 1.109 395 K HN 0.411 nan 8.250 nan 0.000 0.427 396 V N -1.008 118.905 119.914 -0.002 0.000 3.158 396 V HA 0.478 4.601 4.120 0.005 0.000 0.315 396 V C -0.118 175.973 176.094 -0.005 0.000 1.148 396 V CA -1.127 61.171 62.300 -0.004 0.000 1.042 396 V CB 1.616 33.436 31.823 -0.005 0.000 1.101 396 V HN 0.813 nan 8.190 nan 0.000 0.448 397 E N 0.969 121.164 120.200 -0.008 0.000 2.373 397 E HA 0.275 4.628 4.350 0.005 0.000 0.263 397 E C 0.090 176.685 176.600 -0.009 0.000 1.073 397 E CA -0.523 55.871 56.400 -0.009 0.000 0.894 397 E CB 0.428 30.120 29.700 -0.013 0.000 1.008 397 E HN 0.586 nan 8.360 nan 0.000 0.420 398 N N 2.127 120.824 118.700 -0.004 0.000 2.036 398 N HA -0.211 4.532 4.740 0.005 0.000 0.195 398 N C 1.323 176.827 175.510 -0.009 0.000 1.037 398 N CA 1.464 54.517 53.050 0.004 0.000 0.855 398 N CB -0.278 38.218 38.487 0.016 0.000 1.033 398 N HN 0.487 nan 8.380 nan 0.000 0.423 399 K N 0.784 121.174 120.400 -0.017 0.000 2.107 399 K HA -0.215 4.108 4.320 0.005 0.000 0.211 399 K C 1.976 178.558 176.600 -0.031 0.000 1.049 399 K CA 1.432 57.705 56.287 -0.024 0.000 0.927 399 K CB -0.117 32.368 32.500 -0.025 0.000 0.714 399 K HN 0.398 nan 8.250 nan 0.000 0.452 400 E N 0.498 120.681 120.200 -0.028 0.000 2.051 400 E HA -0.139 4.214 4.350 0.005 0.000 0.189 400 E C 2.022 178.594 176.600 -0.047 0.000 0.979 400 E CA 0.329 56.710 56.400 -0.032 0.000 0.803 400 E CB 0.056 29.743 29.700 -0.021 0.000 0.761 400 E HN 0.078 nan 8.360 nan 0.000 0.451 401 L N 2.003 123.198 121.223 -0.047 0.000 2.079 401 L HA -0.195 4.148 4.340 0.005 0.000 0.210 401 L C 2.246 179.033 176.870 -0.138 0.000 1.081 401 L CA 1.934 56.728 54.840 -0.077 0.000 0.752 401 L CB -0.521 41.505 42.059 -0.055 0.000 0.896 401 L HN 0.028 nan 8.230 nan 0.000 0.433 402 K N -1.274 119.065 120.400 -0.102 0.000 2.009 402 K HA -0.242 4.081 4.320 0.005 0.000 0.210 402 K C 2.103 178.618 176.600 -0.142 0.000 1.049 402 K CA 1.740 57.955 56.287 -0.119 0.000 0.929 402 K CB -0.158 32.308 32.500 -0.057 0.000 0.714 402 K HN 0.344 nan 8.250 nan 0.000 0.440 403 Q N 0.655 120.396 119.800 -0.099 0.000 2.112 403 Q HA -0.181 4.162 4.340 0.005 0.000 0.206 403 Q C 2.174 178.111 176.000 -0.104 0.000 0.987 403 Q CA 1.631 57.383 55.803 -0.086 0.000 0.858 403 Q CB -0.279 28.427 28.738 -0.053 0.000 0.905 403 Q HN 0.404 nan 8.270 nan 0.000 0.420 404 R N -0.304 120.126 120.500 -0.117 0.000 2.073 404 R HA -0.088 4.256 4.340 0.005 0.000 0.234 404 R C 2.447 178.597 176.300 -0.251 0.000 1.134 404 R CA 1.444 57.482 56.100 -0.103 0.000 0.952 404 R CB -0.658 29.615 30.300 -0.046 0.000 0.850 404 R HN 0.082 nan 8.270 nan 0.000 0.433 405 V N 1.850 121.446 119.914 -0.531 0.000 2.332 405 V HA -0.236 3.887 4.120 0.005 0.000 0.248 405 V C 2.387 178.280 176.094 -0.334 0.000 1.055 405 V CA 1.703 63.542 62.300 -0.769 0.000 1.038 405 V CB -0.420 30.980 31.823 -0.707 0.000 0.651 405 V HN 0.284 nan 8.190 nan 0.000 0.450 406 L N 0.031 121.113 121.223 -0.234 0.000 2.056 406 L HA -0.140 4.203 4.340 0.005 0.000 0.207 406 L C 2.372 179.195 176.870 -0.078 0.000 1.078 406 L CA 2.149 56.900 54.840 -0.149 0.000 0.749 406 L CB -0.321 41.666 42.059 -0.121 0.000 0.901 406 L HN 0.600 nan 8.230 nan 0.000 0.433 407 E N -1.222 118.945 120.200 -0.055 0.000 2.606 407 E HA 0.008 4.361 4.350 0.005 0.000 0.224 407 E C 0.805 177.414 176.600 0.015 0.000 0.930 407 E CA -0.319 56.071 56.400 -0.016 0.000 1.125 407 E CB 0.177 29.864 29.700 -0.021 0.000 1.123 407 E HN 0.308 nan 8.360 nan 0.000 0.522 408 Q N 1.919 121.740 119.800 0.035 0.000 2.286 408 Q HA 0.433 4.776 4.340 0.005 0.000 0.257 408 Q C -0.767 175.299 176.000 0.110 0.000 0.941 408 Q CA -0.263 55.585 55.803 0.075 0.000 0.912 408 Q CB 1.161 29.967 28.738 0.114 0.000 1.192 408 Q HN 0.274 nan 8.270 nan 0.000 0.410 409 A N 4.028 126.883 122.820 0.057 0.000 2.331 409 A HA 0.425 4.748 4.320 0.005 0.000 0.283 409 A C -0.369 177.194 177.584 -0.036 0.000 1.142 409 A CA -0.654 51.407 52.037 0.040 0.000 0.812 409 A CB 0.779 19.799 19.000 0.033 0.000 1.074 409 A HN 0.660 nan 8.150 nan 0.000 0.497 410 V N 2.007 121.856 119.914 -0.109 0.000 2.924 410 V HA 0.264 4.387 4.120 0.005 0.000 0.305 410 V C 0.913 176.750 176.094 -0.428 0.000 1.073 410 V CA 0.160 62.221 62.300 -0.398 0.000 1.098 410 V CB 1.352 32.784 31.823 -0.652 0.000 1.000 410 V HN 0.909 nan 8.190 nan 0.000 0.484 411 T N 3.589 117.829 114.554 -0.523 0.000 2.779 411 T HA 0.556 4.909 4.350 0.005 0.000 0.280 411 T C -1.110 173.323 174.700 -0.445 0.000 0.987 411 T CA -0.071 61.828 62.100 -0.334 0.000 0.966 411 T CB 0.368 69.149 68.868 -0.145 0.000 0.933 411 T HN 0.448 nan 8.240 nan 0.000 0.442 412 Y N 4.895 125.138 120.300 -0.095 0.000 2.478 412 Y HA 0.338 4.891 4.550 0.005 0.000 0.329 412 Y C -1.479 174.400 175.900 -0.034 0.000 0.967 412 Y CA -2.251 55.698 58.100 -0.251 0.000 1.255 412 Y CB 0.493 38.656 38.460 -0.494 0.000 1.103 412 Y HN 0.517 nan 8.280 nan 0.000 0.497 413 P HA -0.024 nan 4.420 nan 0.000 0.286 413 P C -0.015 177.445 177.300 0.267 0.000 1.278 413 P CA 0.154 63.385 63.100 0.218 0.000 0.785 413 P CB 1.258 33.069 31.700 0.185 0.000 1.269 414 D N -1.076 119.417 120.400 0.155 0.000 2.249 414 D HA -0.027 4.616 4.640 0.005 0.000 0.205 414 D C 1.729 178.081 176.300 0.087 0.000 0.962 414 D CA 0.863 54.932 54.000 0.114 0.000 0.860 414 D CB -0.267 40.569 40.800 0.059 0.000 0.955 414 D HN 0.370 nan 8.370 nan 0.000 0.505 415 K N -0.177 120.238 120.400 0.025 0.000 2.293 415 K HA -0.107 4.216 4.320 0.005 0.000 0.204 415 K C 0.311 176.791 176.600 -0.199 0.000 1.045 415 K CA 0.562 56.772 56.287 -0.129 0.000 0.933 415 K CB -0.092 32.248 32.500 -0.268 0.000 0.736 415 K HN 0.091 nan 8.250 nan 0.000 0.463 416 F N 0.476 120.409 119.950 -0.028 0.000 2.418 416 F HA 0.038 4.568 4.527 0.005 0.000 0.341 416 F C 1.088 176.877 175.800 -0.018 0.000 1.120 416 F CA -0.643 57.344 58.000 -0.021 0.000 1.232 416 F CB 0.903 39.908 39.000 0.007 0.000 1.175 416 F HN -0.124 nan 8.300 nan 0.000 0.569 417 S N 2.492 118.282 115.700 0.150 0.000 2.651 417 S HA 0.449 4.922 4.470 0.005 0.000 0.291 417 S C -2.065 172.582 174.600 0.078 0.000 1.141 417 S CA -1.424 56.823 58.200 0.079 0.000 1.027 417 S CB 1.863 65.083 63.200 0.033 0.000 1.043 417 S HN 0.304 nan 8.310 nan 0.000 0.530 418 P HA -0.189 nan 4.420 nan 0.000 0.217 418 P C 1.611 178.930 177.300 0.032 0.000 1.158 418 P CA 2.462 65.573 63.100 0.019 0.000 0.887 418 P CB -0.287 31.419 31.700 0.010 0.000 0.792 419 A N -0.769 122.079 122.820 0.047 0.000 1.851 419 A HA -0.224 4.100 4.320 0.005 0.000 0.216 419 A C 2.390 180.035 177.584 0.103 0.000 1.195 419 A CA 2.574 54.662 52.037 0.084 0.000 0.622 419 A CB -1.639 17.381 19.000 0.033 0.000 0.831 419 A HN 0.143 nan 8.150 nan 0.000 0.444 420 S N -0.239 115.514 115.700 0.089 0.000 2.389 420 S HA -0.300 4.173 4.470 0.005 0.000 0.229 420 S C 2.045 176.735 174.600 0.150 0.000 1.048 420 S CA 2.053 60.357 58.200 0.174 0.000 1.117 420 S CB -0.457 62.915 63.200 0.287 0.000 1.020 420 S HN 0.684 nan 8.310 nan 0.000 0.430 421 K N 0.991 121.413 120.400 0.036 0.000 2.059 421 K HA -0.261 4.062 4.320 0.005 0.000 0.212 421 K C 1.869 178.254 176.600 -0.357 0.000 1.050 421 K CA 2.157 58.210 56.287 -0.390 0.000 0.927 421 K CB -0.367 31.899 32.500 -0.389 0.000 0.714 421 K HN 0.327 nan 8.250 nan 0.000 0.447 422 D N -0.714 119.624 120.400 -0.103 0.000 2.144 422 D HA -0.174 4.469 4.640 0.005 0.000 0.200 422 D C 1.738 178.070 176.300 0.053 0.000 0.978 422 D CA 0.862 54.858 54.000 -0.006 0.000 0.833 422 D CB -0.106 40.769 40.800 0.124 0.000 0.961 422 D HN 0.274 nan 8.370 nan 0.000 0.470 423 F N 0.739 120.586 119.950 -0.172 0.000 2.051 423 F HA -0.156 4.374 4.527 0.005 0.000 0.296 423 F C 2.310 178.023 175.800 -0.145 0.000 1.122 423 F CA 1.043 58.827 58.000 -0.360 0.000 1.201 423 F CB -0.812 37.889 39.000 -0.497 0.000 0.978 423 F HN 0.111 nan 8.300 nan 0.000 0.472 424 C N 0.579 119.836 119.300 -0.070 0.000 2.403 424 C HA -0.217 4.246 4.460 0.005 0.000 0.277 424 C C 2.681 177.630 174.990 -0.068 0.000 1.248 424 C CA 1.479 60.465 59.018 -0.052 0.000 1.762 424 C CB -1.334 26.520 27.740 0.190 0.000 2.014 424 C HN 0.534 nan 8.230 nan 0.000 0.486 425 E N 0.549 120.674 120.200 -0.125 0.000 2.106 425 E HA -0.134 4.219 4.350 0.005 0.000 0.192 425 E C 2.309 178.889 176.600 -0.033 0.000 0.984 425 E CA 1.285 57.654 56.400 -0.051 0.000 0.806 425 E CB -0.196 29.438 29.700 -0.111 0.000 0.750 425 E HN 0.706 nan 8.360 nan 0.000 0.458 426 A N 0.579 123.347 122.820 -0.087 0.000 2.016 426 A HA -0.043 4.281 4.320 0.005 0.000 0.217 426 A C 2.048 179.573 177.584 -0.099 0.000 1.162 426 A CA 0.667 52.662 52.037 -0.070 0.000 0.662 426 A CB -0.219 18.749 19.000 -0.054 0.000 0.812 426 A HN 0.112 nan 8.150 nan 0.000 0.450 427 L N -1.021 120.080 121.223 -0.204 0.000 2.209 427 L HA 0.066 4.409 4.340 0.005 0.000 0.207 427 L C 1.850 178.726 176.870 0.011 0.000 1.094 427 L CA 0.525 55.287 54.840 -0.130 0.000 0.790 427 L CB -0.236 41.661 42.059 -0.269 0.000 0.932 427 L HN 0.292 nan 8.230 nan 0.000 0.447 428 L N -0.525 120.683 121.223 -0.024 0.000 2.591 428 L HA 0.037 4.380 4.340 0.005 0.000 0.228 428 L C 0.677 177.714 176.870 0.278 0.000 1.133 428 L CA -0.340 54.529 54.840 0.048 0.000 0.880 428 L CB -0.182 41.836 42.059 -0.068 0.000 1.033 428 L HN 0.172 nan 8.230 nan 0.000 0.450 429 Q N 1.488 121.398 119.800 0.183 0.000 2.478 429 Q HA -0.124 4.219 4.340 0.005 0.000 0.323 429 Q C 1.145 177.254 176.000 0.182 0.000 1.087 429 Q CA 0.603 56.498 55.803 0.153 0.000 1.056 429 Q CB 0.548 29.345 28.738 0.099 0.000 1.018 429 Q HN 0.037 nan 8.270 nan 0.000 0.387 430 K N 2.235 122.715 120.400 0.133 0.000 2.103 430 K HA -0.144 4.179 4.320 0.005 0.000 0.207 430 K C 0.051 176.649 176.600 -0.003 0.000 1.048 430 K CA 1.078 57.395 56.287 0.051 0.000 0.930 430 K CB 0.006 32.521 32.500 0.026 0.000 0.716 430 K HN 0.596 nan 8.250 nan 0.000 0.444 431 D N 1.068 121.483 120.400 0.025 0.000 2.359 431 D HA 0.081 4.724 4.640 0.005 0.000 0.230 431 D C -1.669 174.650 176.300 0.031 0.000 1.118 431 D CA -2.540 51.467 54.000 0.012 0.000 0.844 431 D CB 1.465 42.273 40.800 0.014 0.000 1.059 431 D HN -0.157 nan 8.370 nan 0.000 0.493 432 P HA -0.173 nan 4.420 nan 0.000 0.219 432 P C 0.913 178.245 177.300 0.054 0.000 1.146 432 P CA 0.803 63.935 63.100 0.054 0.000 0.808 432 P CB 0.515 32.243 31.700 0.048 0.000 0.779 433 E N 0.191 120.413 120.200 0.037 0.000 2.265 433 E HA -0.120 4.233 4.350 0.005 0.000 0.196 433 E C 1.416 178.035 176.600 0.031 0.000 0.996 433 E CA 1.081 57.500 56.400 0.032 0.000 0.832 433 E CB -0.298 29.415 29.700 0.022 0.000 0.756 433 E HN 0.302 nan 8.360 nan 0.000 0.491 434 K N -0.427 119.994 120.400 0.035 0.000 2.387 434 K HA 0.175 4.498 4.320 0.005 0.000 0.203 434 K C 0.184 176.807 176.600 0.040 0.000 1.030 434 K CA -0.261 56.046 56.287 0.033 0.000 1.099 434 K CB 1.001 33.520 32.500 0.032 0.000 0.863 434 K HN -0.129 nan 8.250 nan 0.000 0.529 435 R N 2.194 122.724 120.500 0.050 0.000 2.265 435 R HA 0.143 4.486 4.340 0.005 0.000 0.319 435 R C -0.388 175.923 176.300 0.019 0.000 1.006 435 R CA -0.671 55.464 56.100 0.058 0.000 0.880 435 R CB 0.564 30.932 30.300 0.114 0.000 1.077 435 R HN -0.057 nan 8.270 nan 0.000 0.454 436 L N 4.580 125.798 121.223 -0.010 0.000 2.615 436 L HA 0.093 4.436 4.340 0.005 0.000 0.284 436 L C 0.331 177.095 176.870 -0.177 0.000 1.237 436 L CA 1.763 56.569 54.840 -0.056 0.000 0.905 436 L CB 0.591 42.617 42.059 -0.056 0.000 1.149 436 L HN 0.925 nan 8.230 nan 0.000 0.499 437 G N 3.815 112.428 108.800 -0.311 0.000 3.074 437 G HA2 0.114 4.077 3.960 0.005 0.000 0.127 437 G HA3 0.114 4.077 3.960 0.005 0.000 0.127 437 G C -1.291 173.252 174.900 -0.594 0.000 1.216 437 G CA -0.158 44.422 45.100 -0.867 0.000 1.390 437 G HN 0.497 nan 8.290 nan 0.000 0.676 438 F N 3.025 122.731 119.950 -0.407 0.000 2.430 438 F HA 0.787 5.317 4.527 0.005 0.000 0.362 438 F C -0.305 175.485 175.800 -0.017 0.000 1.103 438 F CA -1.021 56.922 58.000 -0.095 0.000 1.045 438 F CB 0.969 40.069 39.000 0.167 0.000 1.276 438 F HN 0.076 nan 8.300 nan 0.000 0.444 439 R N 3.612 123.881 120.500 -0.385 0.000 2.670 439 R HA 0.333 4.676 4.340 0.005 0.000 0.289 439 R C -0.959 175.079 176.300 -0.435 0.000 0.965 439 R CA -0.947 54.971 56.100 -0.304 0.000 0.899 439 R CB 1.089 31.295 30.300 -0.157 0.000 1.173 439 R HN 0.713 nan 8.270 nan 0.000 0.456 440 D N 1.100 121.318 120.400 -0.303 0.000 2.812 440 D HA -0.143 4.500 4.640 0.005 0.000 0.237 440 D C 0.831 176.928 176.300 -0.339 0.000 1.162 440 D CA 1.505 55.362 54.000 -0.238 0.000 0.740 440 D CB -1.042 39.659 40.800 -0.165 0.000 1.000 440 D HN 0.981 nan 8.370 nan 0.000 0.416 441 G N -0.323 108.231 108.800 -0.411 0.000 2.244 441 G HA2 -0.196 3.767 3.960 0.005 0.000 0.274 441 G HA3 -0.196 3.767 3.960 0.005 0.000 0.274 441 G C 0.435 175.103 174.900 -0.385 0.000 1.002 441 G CA 1.461 46.390 45.100 -0.285 0.000 0.740 441 G HN 1.607 nan 8.290 nan 0.000 0.516 442 S N -3.288 111.906 115.700 -0.843 0.000 2.727 442 S HA 0.508 4.981 4.470 0.005 0.000 0.278 442 S C 0.162 174.542 174.600 -0.368 0.000 1.186 442 S CA 0.017 57.987 58.200 -0.383 0.000 0.836 442 S CB 1.235 64.317 63.200 -0.195 0.000 1.186 442 S HN 0.666 nan 8.310 nan 0.000 0.499 443 C N 1.426 120.679 119.300 -0.079 0.000 2.668 443 C HA 0.414 4.877 4.460 0.005 0.000 0.301 443 C C 1.488 176.364 174.990 -0.190 0.000 1.351 443 C CA -0.409 58.570 59.018 -0.065 0.000 1.757 443 C CB -1.768 25.995 27.740 0.039 0.000 2.179 443 C HN 0.820 nan 8.230 nan 0.000 0.586 444 D N 1.944 122.215 120.400 -0.215 0.000 2.116 444 D HA -0.115 4.528 4.640 0.005 0.000 0.193 444 D C 2.286 178.486 176.300 -0.166 0.000 0.998 444 D CA 2.036 55.898 54.000 -0.231 0.000 0.836 444 D CB -0.487 40.205 40.800 -0.180 0.000 0.951 444 D HN 0.548 nan 8.370 nan 0.000 0.449 445 G N 1.089 109.817 108.800 -0.120 0.000 2.505 445 G HA2 -0.266 3.698 3.960 0.005 0.000 0.220 445 G HA3 -0.266 3.698 3.960 0.005 0.000 0.220 445 G C 1.721 176.629 174.900 0.013 0.000 1.145 445 G CA 0.782 45.848 45.100 -0.056 0.000 0.761 445 G HN 0.318 nan 8.290 nan 0.000 0.571 446 L N -0.248 120.983 121.223 0.012 0.000 2.072 446 L HA 0.129 4.472 4.340 0.005 0.000 0.205 446 L C 3.072 180.088 176.870 0.242 0.000 1.079 446 L CA 0.925 55.867 54.840 0.171 0.000 0.752 446 L CB -0.170 41.986 42.059 0.162 0.000 0.906 446 L HN 0.106 nan 8.230 nan 0.000 0.436 447 R N -0.968 119.464 120.500 -0.113 0.000 2.170 447 R HA -0.178 4.165 4.340 0.005 0.000 0.242 447 R C 2.068 178.488 176.300 0.200 0.000 1.145 447 R CA 1.726 57.618 56.100 -0.346 0.000 0.984 447 R CB -0.735 28.782 30.300 -1.304 0.000 0.869 447 R HN 0.374 nan 8.270 nan 0.000 0.455 448 T N -0.106 114.526 114.554 0.130 0.000 2.759 448 T HA -0.186 4.167 4.350 0.005 0.000 0.269 448 T C 0.788 175.629 174.700 0.234 0.000 1.042 448 T CA 0.779 62.972 62.100 0.156 0.000 1.140 448 T CB -0.375 68.538 68.868 0.076 0.000 0.864 448 T HN 0.319 nan 8.240 nan 0.000 0.455 449 H N 1.761 120.955 119.070 0.207 0.000 3.152 449 H HA -0.044 4.515 4.556 0.005 0.000 0.319 449 H C -1.803 173.525 175.328 -0.000 0.000 0.994 449 H CA -1.020 55.076 56.048 0.081 0.000 1.370 449 H CB 0.934 30.702 29.762 0.010 0.000 1.322 449 H HN 0.035 nan 8.280 nan 0.000 0.590 450 P HA -0.179 nan 4.420 nan 0.000 0.223 450 P C 1.556 178.840 177.300 -0.026 0.000 1.140 450 P CA 0.711 63.742 63.100 -0.114 0.000 0.783 450 P CB 0.103 31.662 31.700 -0.236 0.000 0.759 451 L N -2.049 119.170 121.223 -0.007 0.000 2.240 451 L HA 0.078 4.421 4.340 0.005 0.000 0.211 451 L C 1.339 178.010 176.870 -0.332 0.000 1.106 451 L CA 1.429 56.078 54.840 -0.318 0.000 0.793 451 L CB -0.854 40.712 42.059 -0.822 0.000 0.927 451 L HN -0.128 nan 8.230 nan 0.000 0.446 452 F N -0.837 119.129 119.950 0.026 0.000 2.798 452 F HA 0.250 4.780 4.527 0.005 0.000 0.291 452 F C 1.988 177.801 175.800 0.021 0.000 1.174 452 F CA -0.370 57.641 58.000 0.019 0.000 1.392 452 F CB -0.224 38.939 39.000 0.272 0.000 0.966 452 F HN -0.027 nan 8.300 nan 0.000 0.509 453 R N 0.888 121.462 120.500 0.123 0.000 2.096 453 R HA -0.131 4.212 4.340 0.005 0.000 0.235 453 R C 0.500 176.828 176.300 0.046 0.000 1.127 453 R CA 1.525 57.673 56.100 0.080 0.000 0.968 453 R CB -0.078 30.239 30.300 0.029 0.000 0.861 453 R HN 0.264 nan 8.270 nan 0.000 0.440 454 D N -0.027 120.382 120.400 0.014 0.000 2.368 454 D HA 0.119 4.762 4.640 0.005 0.000 0.218 454 D C -0.072 176.187 176.300 -0.068 0.000 1.112 454 D CA -0.030 53.959 54.000 -0.019 0.000 0.834 454 D CB 0.544 41.332 40.800 -0.021 0.000 0.953 454 D HN 0.056 nan 8.370 nan 0.000 0.505 455 I N 1.324 121.814 120.570 -0.134 0.000 2.304 455 I HA 0.051 4.224 4.170 0.005 0.000 0.291 455 I C 0.620 176.490 176.117 -0.410 0.000 1.018 455 I CA -0.443 60.643 61.300 -0.357 0.000 1.260 455 I CB 1.312 38.898 38.000 -0.691 0.000 1.390 455 I HN -0.237 nan 8.210 nan 0.000 0.475 456 S N 6.192 121.732 115.700 -0.266 0.000 2.494 456 S HA 0.096 4.569 4.470 0.005 0.000 0.312 456 S C 0.892 175.387 174.600 -0.175 0.000 1.121 456 S CA -0.423 57.690 58.200 -0.146 0.000 1.068 456 S CB -0.031 63.136 63.200 -0.055 0.000 1.141 456 S HN 0.498 nan 8.310 nan 0.000 0.527 457 W N 4.248 125.529 121.300 -0.032 0.000 2.342 457 W HA -0.093 4.571 4.660 0.005 0.000 0.297 457 W C 2.553 179.061 176.519 -0.018 0.000 1.213 457 W CA 0.947 58.258 57.345 -0.057 0.000 1.251 457 W CB -0.181 29.234 29.460 -0.076 0.000 1.136 457 W HN 0.625 nan 8.180 nan 0.000 0.526 458 R N 0.766 121.384 120.500 0.197 0.000 2.094 458 R HA -0.247 4.096 4.340 0.005 0.000 0.239 458 R C 2.049 178.406 176.300 0.095 0.000 1.137 458 R CA 2.288 58.463 56.100 0.126 0.000 0.943 458 R CB -0.587 29.757 30.300 0.073 0.000 0.850 458 R HN 0.268 nan 8.270 nan 0.000 0.433 459 Q N 0.088 119.921 119.800 0.055 0.000 2.119 459 Q HA -0.163 4.180 4.340 0.005 0.000 0.201 459 Q C 2.225 178.267 176.000 0.070 0.000 0.972 459 Q CA 1.231 57.060 55.803 0.044 0.000 0.847 459 Q CB -0.098 28.651 28.738 0.019 0.000 0.903 459 Q HN 0.303 nan 8.270 nan 0.000 0.433 460 L N 1.072 122.323 121.223 0.047 0.000 2.017 460 L HA -0.179 4.164 4.340 0.005 0.000 0.208 460 L C 1.987 179.003 176.870 0.243 0.000 1.073 460 L CA 1.776 56.651 54.840 0.059 0.000 0.745 460 L CB -0.130 41.842 42.059 -0.145 0.000 0.894 460 L HN 0.043 nan 8.230 nan 0.000 0.432 461 E N -0.605 119.751 120.200 0.261 0.000 2.265 461 E HA -0.093 4.260 4.350 0.005 0.000 0.196 461 E C 1.533 178.270 176.600 0.227 0.000 0.996 461 E CA 1.001 57.608 56.400 0.345 0.000 0.832 461 E CB -0.101 29.759 29.700 0.267 0.000 0.756 461 E HN 0.578 nan 8.360 nan 0.000 0.491 462 A N -0.807 122.101 122.820 0.147 0.000 2.500 462 A HA 0.442 4.765 4.320 0.005 0.000 0.267 462 A C 1.391 179.004 177.584 0.049 0.000 1.290 462 A CA 0.373 52.455 52.037 0.075 0.000 0.928 462 A CB -0.386 18.650 19.000 0.060 0.000 1.066 462 A HN 0.225 nan 8.150 nan 0.000 0.516 463 G N 0.509 109.357 108.800 0.080 0.000 2.296 463 G HA2 -0.357 3.606 3.960 0.005 0.000 0.282 463 G HA3 -0.357 3.606 3.960 0.005 0.000 0.282 463 G C 0.679 175.624 174.900 0.075 0.000 1.014 463 G CA 1.061 46.202 45.100 0.067 0.000 0.812 463 G HN 1.280 nan 8.290 nan 0.000 0.508 464 M N -1.658 117.988 119.600 0.078 0.000 2.356 464 M HA 0.576 5.059 4.480 0.005 0.000 0.262 464 M C 0.520 176.860 176.300 0.067 0.000 1.097 464 M CA -0.195 55.139 55.300 0.057 0.000 0.991 464 M CB 0.421 33.041 32.600 0.033 0.000 1.450 464 M HN 0.063 nan 8.290 nan 0.000 0.495 465 L N 1.562 122.855 121.223 0.116 0.000 2.399 465 L HA 0.370 4.713 4.340 0.005 0.000 0.266 465 L C 0.025 176.963 176.870 0.113 0.000 1.114 465 L CA -0.442 54.477 54.840 0.132 0.000 0.804 465 L CB 1.650 43.853 42.059 0.239 0.000 1.146 465 L HN 0.156 nan 8.230 nan 0.000 0.451 466 T N 2.901 117.465 114.554 0.017 0.000 2.737 466 T HA 0.243 4.597 4.350 0.005 0.000 0.296 466 T C -2.256 172.290 174.700 -0.256 0.000 0.922 466 T CA -0.988 61.069 62.100 -0.072 0.000 1.079 466 T CB 0.609 69.424 68.868 -0.089 0.000 0.892 466 T HN 0.298 nan 8.240 nan 0.000 0.514 467 P HA 0.133 nan 4.420 nan 0.000 0.268 467 P C -1.579 175.367 177.300 -0.591 0.000 1.205 467 P CA -1.368 61.315 63.100 -0.695 0.000 0.771 467 P CB 0.234 31.830 31.700 -0.173 0.000 0.858 468 P HA -0.027 nan 4.420 nan 0.000 0.230 468 P C -0.239 176.950 177.300 -0.184 0.000 1.158 468 P CA 1.052 63.883 63.100 -0.448 0.000 0.769 468 P CB 0.142 31.532 31.700 -0.517 0.000 0.807 469 F N -0.229 119.535 119.950 -0.311 0.000 2.604 469 F HA 0.412 4.942 4.527 0.005 0.000 0.316 469 F C -1.799 173.927 175.800 -0.123 0.000 1.136 469 F CA -1.031 56.854 58.000 -0.191 0.000 0.989 469 F CB 1.723 40.602 39.000 -0.201 0.000 1.258 469 F HN -0.470 nan 8.300 nan 0.000 0.451 470 V N 6.856 126.373 119.914 -0.661 0.000 2.444 470 V HA 0.463 4.586 4.120 0.005 0.000 0.294 470 V C -2.054 173.686 176.094 -0.590 0.000 1.022 470 V CA -1.576 60.482 62.300 -0.402 0.000 0.850 470 V CB 1.299 32.971 31.823 -0.252 0.000 0.992 470 V HN 0.665 nan 8.190 nan 0.000 0.426 471 P HA 0.273 nan 4.420 nan 0.000 0.280 471 P C -0.628 176.660 177.300 -0.019 0.000 1.278 471 P CA -0.186 62.947 63.100 0.055 0.000 0.787 471 P CB 0.653 32.492 31.700 0.231 0.000 1.163 491 K N 2.011 122.407 120.400 -0.007 0.000 2.159 491 K HA 0.681 5.004 4.320 0.005 0.000 0.266 491 K C 0.564 177.144 176.600 -0.034 0.000 0.975 491 K CA -0.021 56.255 56.287 -0.018 0.000 0.865 491 K CB 1.470 33.962 32.500 -0.012 0.000 1.087 491 K HN 1.729 nan 8.250 nan 0.000 0.446 492 G N 0.926 109.698 108.800 -0.047 0.000 2.246 492 G HA2 -0.218 3.745 3.960 0.005 0.000 0.273 492 G HA3 -0.218 3.745 3.960 0.005 0.000 0.273 492 G C -0.264 174.586 174.900 -0.083 0.000 1.055 492 G CA -0.198 44.868 45.100 -0.057 0.000 0.851 492 G HN 0.354 nan 8.290 nan 0.000 0.500 493 V N 0.125 119.960 119.914 -0.133 0.000 2.435 493 V HA 0.814 4.938 4.120 0.005 0.000 0.290 493 V C 0.591 176.497 176.094 -0.313 0.000 1.030 493 V CA -0.103 62.078 62.300 -0.198 0.000 0.881 493 V CB 1.746 33.440 31.823 -0.215 0.000 0.983 493 V HN 1.191 nan 8.190 nan 0.000 0.445 494 A N 5.084 127.759 122.820 -0.242 0.000 2.318 494 A HA 0.808 5.131 4.320 0.005 0.000 0.324 494 A C -0.832 176.672 177.584 -0.134 0.000 1.170 494 A CA -0.469 51.442 52.037 -0.210 0.000 0.810 494 A CB 0.606 19.561 19.000 -0.076 0.000 1.198 494 A HN 0.699 nan 8.150 nan 0.000 0.484 495 F N 2.302 122.293 119.950 0.069 0.000 2.424 495 F HA 0.305 4.836 4.527 0.005 0.000 0.356 495 F C 0.863 176.688 175.800 0.041 0.000 1.110 495 F CA -0.359 57.687 58.000 0.076 0.000 1.161 495 F CB 1.099 40.181 39.000 0.137 0.000 1.115 495 F HN 0.585 nan 8.300 nan 0.000 0.507 496 E N 2.435 122.769 120.200 0.224 0.000 2.961 496 E HA 0.139 4.492 4.350 0.005 0.000 0.254 496 E C 1.131 177.770 176.600 0.065 0.000 1.192 496 E CA -0.618 55.849 56.400 0.113 0.000 1.069 496 E CB 0.440 30.183 29.700 0.071 0.000 1.338 496 E HN 0.463 nan 8.360 nan 0.000 0.596 497 K N 0.464 120.885 120.400 0.036 0.000 2.009 497 K HA -0.172 4.152 4.320 0.005 0.000 0.210 497 K C 1.782 178.368 176.600 -0.023 0.000 1.049 497 K CA 1.748 58.041 56.287 0.010 0.000 0.929 497 K CB -0.322 32.185 32.500 0.012 0.000 0.714 497 K HN 0.398 nan 8.250 nan 0.000 0.440 498 A N 1.492 124.303 122.820 -0.015 0.000 1.978 498 A HA -0.203 4.120 4.320 0.005 0.000 0.220 498 A C 1.660 179.181 177.584 -0.105 0.000 1.170 498 A CA 2.058 54.078 52.037 -0.028 0.000 0.636 498 A CB -0.529 18.474 19.000 0.005 0.000 0.810 498 A HN 0.477 nan 8.150 nan 0.000 0.448 499 D N -0.752 119.558 120.400 -0.150 0.000 2.097 499 D HA -0.078 4.565 4.640 0.005 0.000 0.197 499 D C 1.997 177.787 176.300 -0.850 0.000 0.984 499 D CA 1.838 55.556 54.000 -0.470 0.000 0.826 499 D CB -0.668 39.984 40.800 -0.248 0.000 0.973 499 D HN 0.372 nan 8.370 nan 0.000 0.460 500 T N 0.914 115.232 114.554 -0.393 0.000 2.777 500 T HA -0.120 4.233 4.350 0.005 0.000 0.266 500 T C 1.848 176.444 174.700 -0.172 0.000 1.040 500 T CA 1.117 63.079 62.100 -0.230 0.000 1.141 500 T CB -0.131 68.710 68.868 -0.045 0.000 0.868 500 T HN 0.164 nan 8.240 nan 0.000 0.444 501 E N 0.230 120.350 120.200 -0.134 0.000 2.070 501 E HA -0.136 4.218 4.350 0.005 0.000 0.197 501 E C 1.737 178.274 176.600 -0.104 0.000 1.004 501 E CA 1.225 57.577 56.400 -0.081 0.000 0.805 501 E CB -0.294 29.381 29.700 -0.043 0.000 0.744 501 E HN 0.486 nan 8.360 nan 0.000 0.451 502 F N 0.360 120.110 119.950 -0.333 0.000 2.065 502 F HA -0.247 4.283 4.527 0.005 0.000 0.298 502 F C 1.746 177.431 175.800 -0.192 0.000 1.112 502 F CA 1.670 59.451 58.000 -0.365 0.000 1.212 502 F CB -0.499 38.064 39.000 -0.727 0.000 0.975 502 F HN 0.029 nan 8.300 nan 0.000 0.476 503 F N 0.385 120.176 119.950 -0.265 0.000 2.095 503 F HA -0.306 4.224 4.527 0.005 0.000 0.298 503 F C 2.629 178.301 175.800 -0.213 0.000 1.104 503 F CA 1.266 59.082 58.000 -0.306 0.000 1.232 503 F CB -0.841 38.029 39.000 -0.217 0.000 0.987 503 F HN 0.070 nan 8.300 nan 0.000 0.475 504 Q N 0.145 119.960 119.800 0.025 0.000 2.084 504 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 504 Q C 2.109 178.074 176.000 -0.059 0.000 0.978 504 Q CA 1.652 57.452 55.803 -0.006 0.000 0.844 504 Q CB -0.308 28.422 28.738 -0.013 0.000 0.898 504 Q HN 0.449 nan 8.270 nan 0.000 0.426 505 E N -0.279 119.849 120.200 -0.120 0.000 2.265 505 E HA -0.185 4.168 4.350 0.005 0.000 0.196 505 E C 1.512 178.000 176.600 -0.186 0.000 0.996 505 E CA 0.549 56.862 56.400 -0.145 0.000 0.832 505 E CB 0.046 29.657 29.700 -0.148 0.000 0.756 505 E HN 0.298 nan 8.360 nan 0.000 0.491 506 F N 0.943 120.648 119.950 -0.408 0.000 2.147 506 F HA 0.165 4.695 4.527 0.005 0.000 0.291 506 F C 1.199 176.856 175.800 -0.238 0.000 1.093 506 F CA 0.870 58.624 58.000 -0.409 0.000 1.263 506 F CB -0.074 38.574 39.000 -0.587 0.000 1.036 506 F HN -0.096 nan 8.300 nan 0.000 0.481 507 A N 0.648 123.503 122.820 0.058 0.000 2.981 507 A HA 0.219 4.542 4.320 0.005 0.000 0.280 507 A C 1.152 178.701 177.584 -0.059 0.000 1.797 507 A CA 0.533 52.583 52.037 0.022 0.000 1.456 507 A CB -1.382 17.684 19.000 0.110 0.000 1.057 507 A HN 0.461 nan 8.150 nan 0.000 0.602 508 S N 0.880 116.489 115.700 -0.152 0.000 2.605 508 S HA 0.443 4.916 4.470 0.005 0.000 0.217 508 S C 1.184 175.715 174.600 -0.114 0.000 0.958 508 S CA 0.559 58.676 58.200 -0.138 0.000 0.919 508 S CB -0.628 62.461 63.200 -0.184 0.000 0.780 508 S HN 2.224 nan 8.310 nan 0.000 0.507 509 G N 1.052 109.811 108.800 -0.068 0.000 2.512 509 G HA2 -0.209 3.754 3.960 0.005 0.000 0.240 509 G HA3 -0.209 3.754 3.960 0.005 0.000 0.240 509 G C -0.232 174.624 174.900 -0.074 0.000 1.246 509 G CA -0.292 44.783 45.100 -0.041 0.000 0.919 509 G HN 0.589 nan 8.290 nan 0.000 0.577 510 T N 0.481 114.942 114.554 -0.156 0.000 2.907 510 T HA 0.435 4.788 4.350 0.005 0.000 0.298 510 T C 0.301 174.833 174.700 -0.279 0.000 1.017 510 T CA 0.464 62.386 62.100 -0.296 0.000 1.118 510 T CB 0.877 69.466 68.868 -0.464 0.000 0.948 510 T HN 0.819 nan 8.240 nan 0.000 0.531 511 C N 6.395 125.518 119.300 -0.295 0.000 2.246 511 C HA 0.284 4.747 4.460 0.005 0.000 0.329 511 C C -0.859 174.078 174.990 -0.088 0.000 1.221 511 C CA -1.455 57.465 59.018 -0.163 0.000 1.697 511 C CB 0.358 28.021 27.740 -0.128 0.000 2.312 511 C HN 0.743 nan 8.230 nan 0.000 0.509 512 P HA -0.203 nan 4.420 nan 0.000 0.214 512 P C 1.447 178.773 177.300 0.043 0.000 1.164 512 P CA 1.724 64.826 63.100 0.003 0.000 0.942 512 P CB 0.098 31.791 31.700 -0.012 0.000 0.791 513 I N -0.660 119.886 120.570 -0.041 0.000 2.118 513 I HA -0.198 3.975 4.170 0.005 0.000 0.241 513 I C -0.688 175.415 176.117 -0.024 0.000 1.070 513 I CA 2.486 63.734 61.300 -0.087 0.000 1.327 513 I CB -2.227 35.609 38.000 -0.272 0.000 1.034 513 I HN 0.117 nan 8.210 nan 0.000 0.405 514 P HA -0.187 nan 4.420 nan 0.000 0.218 514 P C 1.468 178.817 177.300 0.083 0.000 1.149 514 P CA 1.235 64.361 63.100 0.043 0.000 0.817 514 P CB -0.178 31.547 31.700 0.041 0.000 0.785 515 W N 0.930 122.162 121.300 -0.113 0.000 2.381 515 W HA -0.128 4.534 4.660 0.005 0.000 0.301 515 W C 2.189 178.696 176.519 -0.020 0.000 1.205 515 W CA 1.491 58.790 57.345 -0.076 0.000 1.285 515 W CB -0.621 28.751 29.460 -0.147 0.000 1.133 515 W HN -0.044 nan 8.180 nan 0.000 0.521 516 Q N -0.065 119.764 119.800 0.048 0.000 2.079 516 Q HA -0.202 4.141 4.340 0.005 0.000 0.200 516 Q C 1.979 177.827 176.000 -0.253 0.000 0.974 516 Q CA 1.788 57.488 55.803 -0.171 0.000 0.840 516 Q CB -0.478 28.217 28.738 -0.072 0.000 0.898 516 Q HN 0.424 nan 8.270 nan 0.000 0.430 517 E N 1.165 121.277 120.200 -0.146 0.000 2.049 517 E HA -0.257 4.096 4.350 0.005 0.000 0.198 517 E C 1.997 178.518 176.600 -0.130 0.000 1.007 517 E CA 1.268 57.591 56.400 -0.129 0.000 0.809 517 E CB -0.042 29.620 29.700 -0.065 0.000 0.749 517 E HN 0.336 nan 8.360 nan 0.000 0.450 518 E N 0.149 120.291 120.200 -0.096 0.000 2.038 518 E HA -0.246 4.107 4.350 0.005 0.000 0.195 518 E C 2.078 178.579 176.600 -0.165 0.000 1.000 518 E CA 1.248 57.607 56.400 -0.069 0.000 0.803 518 E CB 0.059 29.796 29.700 0.062 0.000 0.750 518 E HN 0.139 nan 8.360 nan 0.000 0.448 519 M N 0.374 119.756 119.600 -0.362 0.000 2.106 519 M HA -0.194 4.289 4.480 0.005 0.000 0.259 519 M C 2.324 178.535 176.300 -0.149 0.000 1.068 519 M CA 1.390 56.493 55.300 -0.328 0.000 1.100 519 M CB -0.850 31.401 32.600 -0.582 0.000 1.351 519 M HN 0.260 nan 8.290 nan 0.000 0.404 520 I N -0.607 119.837 120.570 -0.209 0.000 2.235 520 I HA -0.244 3.929 4.170 0.005 0.000 0.241 520 I C 2.197 178.275 176.117 -0.066 0.000 1.085 520 I CA 1.014 62.226 61.300 -0.147 0.000 1.378 520 I CB -0.381 37.458 38.000 -0.268 0.000 1.076 520 I HN 0.300 nan 8.210 nan 0.000 0.415 521 E N -0.069 120.085 120.200 -0.078 0.000 2.118 521 E HA -0.252 4.101 4.350 0.005 0.000 0.195 521 E C 1.949 178.536 176.600 -0.021 0.000 0.992 521 E CA 1.774 58.146 56.400 -0.047 0.000 0.804 521 E CB -0.144 29.525 29.700 -0.051 0.000 0.741 521 E HN 0.286 nan 8.360 nan 0.000 0.458 522 T N -1.754 112.789 114.554 -0.017 0.000 3.148 522 T HA 0.120 4.473 4.350 0.005 0.000 0.253 522 T C 1.265 175.984 174.700 0.031 0.000 1.134 522 T CA 0.906 63.011 62.100 0.007 0.000 1.051 522 T CB -0.134 68.743 68.868 0.015 0.000 0.959 522 T HN 0.432 nan 8.240 nan 0.000 0.525 523 G N 0.099 108.924 108.800 0.042 0.000 2.253 523 G HA2 -0.310 3.653 3.960 0.005 0.000 0.251 523 G HA3 -0.310 3.653 3.960 0.005 0.000 0.251 523 G C 1.150 176.116 174.900 0.109 0.000 0.998 523 G CA 0.497 45.640 45.100 0.071 0.000 0.621 523 G HN 0.478 nan 8.290 nan 0.000 0.524 524 V N 0.574 120.556 119.914 0.114 0.000 2.453 524 V HA -0.137 3.987 4.120 0.005 0.000 0.252 524 V C 2.204 178.461 176.094 0.272 0.000 1.068 524 V CA 2.722 65.124 62.300 0.169 0.000 1.070 524 V CB -0.625 31.298 31.823 0.167 0.000 0.664 524 V HN 0.545 nan 8.190 nan 0.000 0.461 525 F N 1.668 121.668 119.950 0.084 0.000 2.113 525 F HA 0.030 4.560 4.527 0.005 0.000 0.297 525 F C 2.245 178.161 175.800 0.194 0.000 1.103 525 F CA 1.617 59.667 58.000 0.084 0.000 1.248 525 F CB -0.890 37.941 39.000 -0.282 0.000 0.999 525 F HN 0.145 nan 8.300 nan 0.000 0.475 526 G N 0.143 109.071 108.800 0.212 0.000 2.513 526 G HA2 -0.329 3.634 3.960 0.005 0.000 0.219 526 G HA3 -0.329 3.634 3.960 0.005 0.000 0.219 526 G C 1.326 176.249 174.900 0.039 0.000 1.160 526 G CA 1.365 46.531 45.100 0.109 0.000 0.767 526 G HN 0.366 nan 8.290 nan 0.000 0.571 527 D N 0.406 120.849 120.400 0.072 0.000 2.084 527 D HA -0.028 4.615 4.640 0.005 0.000 0.196 527 D C 2.575 178.898 176.300 0.039 0.000 0.985 527 D CA 0.395 54.429 54.000 0.057 0.000 0.826 527 D CB -0.428 40.413 40.800 0.068 0.000 0.978 527 D HN 0.217 nan 8.370 nan 0.000 0.456 528 L N 0.517 121.785 121.223 0.075 0.000 2.549 528 L HA -0.072 4.271 4.340 0.005 0.000 0.229 528 L C 1.517 178.373 176.870 -0.024 0.000 1.158 528 L CA 0.724 55.575 54.840 0.018 0.000 0.842 528 L CB -0.374 41.685 42.059 -0.001 0.000 0.952 528 L HN 0.009 nan 8.230 nan 0.000 0.452 529 N N -0.601 118.074 118.700 -0.042 0.000 2.325 529 N HA -0.034 4.709 4.740 0.005 0.000 0.182 529 N C 0.537 176.074 175.510 0.046 0.000 1.088 529 N CA -0.063 52.953 53.050 -0.057 0.000 0.879 529 N CB 0.585 38.823 38.487 -0.416 0.000 0.983 529 N HN -0.001 nan 8.380 nan 0.000 0.471 530 V N 0.904 120.845 119.914 0.045 0.000 2.843 530 V HA -0.128 3.995 4.120 0.005 0.000 0.305 530 V C 0.942 177.128 176.094 0.154 0.000 1.120 530 V CA 0.567 62.927 62.300 0.101 0.000 1.254 530 V CB 0.549 32.408 31.823 0.059 0.000 0.901 530 V HN 0.453 nan 8.190 nan 0.000 0.503 531 W N 7.045 128.350 121.300 0.008 0.000 2.846 531 W HA 0.213 4.876 4.660 0.006 0.000 0.273 531 W C 0.935 177.452 176.519 -0.003 0.000 1.081 531 W CA 0.649 57.993 57.345 -0.001 0.000 1.692 531 W CB 0.225 29.692 29.460 0.012 0.000 1.106 531 W HN 0.693 nan 8.180 nan 0.000 0.577 532 R N 2.202 122.812 120.500 0.184 0.000 2.409 532 R HA 0.502 4.846 4.340 0.005 0.000 0.313 532 R C -2.664 173.672 176.300 0.059 0.000 0.953 532 R CA -1.241 54.888 56.100 0.047 0.000 0.849 532 R CB 1.028 31.414 30.300 0.143 0.000 1.171 532 R HN -0.183 nan 8.270 nan 0.000 0.458 533 P HA 0.000 nan 4.420 nan 0.000 0.216 533 P CA 0.000 63.108 63.100 0.013 0.000 0.800 533 P CB 0.000 31.693 31.700 -0.012 0.000 0.726