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 3f3g_1_H DATA FIRST_RESID 39 DATA SEQUENCE KRDPVSGAIL VPMTVNDQPI EKNGDKMPLK FKLGPLSYQN MAFITAKDKY DATA SEQUENCE KLYPVRIPRL DTSKEFSAYV SGLFEIYRDL GDDRVFNVXX XXXXXXXFAK DATA SEQUENCE EHNATVNLAM EAILNELEVF IGRVKDQDGR VNRFYELEES LTVLNCLRTM DATA SEQUENCE YFILDGQDVE ENRSEFIESL LNWINRSDGE PDEEYIEQVF SVKDSTAGKK DATA SEQUENCE VFETQYFWKL LNQLVLRGLL SQAIGCIERS DLLPYLSDTC AVSFDAVSDS DATA SEQUENCE IELLKQYPKD SSSTFREWKN LVLKLSQAFG SSATDISGEL RDYIEDFLLV DATA SEQUENCE IGGNQRKILQ YSRTWYESFC GFLLYYIPSL ELSAEYLQMS LEANVVDITN DATA SEQUENCE DWEQPCVDII SGKIHSILPV MESLDSCTAA FTAMICEAKG LIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXEDLFSYR NGMASYMLNS FAFELCSLGD KELWPVAIGL DATA SEQUENCE IALSATGTRS AKKMVIAELL PHYPFVTNDD IEWMLSICVE WRLPEIAKEI DATA SEQUENCE YTTLGNQMLS AHNIIESIAN FSR 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 39 K HA 0.000 nan 4.320 nan 0.000 0.191 39 K C 0.000 176.590 176.600 -0.016 0.000 0.988 39 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 39 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 40 R N 0.835 121.327 120.500 -0.013 0.000 2.664 40 R HA 0.354 4.693 4.340 -0.002 0.000 0.286 40 R C -1.341 174.952 176.300 -0.012 0.000 0.967 40 R CA -0.992 55.101 56.100 -0.013 0.000 0.933 40 R CB 1.424 31.717 30.300 -0.012 0.000 1.146 40 R HN 0.799 nan 8.270 nan 0.000 0.468 41 D N 2.374 122.767 120.400 -0.012 0.000 2.462 41 D HA 0.261 4.900 4.640 -0.002 0.000 0.245 41 D C -2.209 174.083 176.300 -0.014 0.000 1.122 41 D CA -1.699 52.294 54.000 -0.012 0.000 0.864 41 D CB 1.541 42.336 40.800 -0.009 0.000 1.098 41 D HN 0.198 nan 8.370 nan 0.000 0.541 42 P HA 0.054 nan 4.420 nan 0.000 0.275 42 P C 1.222 178.511 177.300 -0.018 0.000 1.266 42 P CA -0.657 62.432 63.100 -0.019 0.000 0.793 42 P CB 1.175 32.860 31.700 -0.024 0.000 1.074 43 V N 0.129 120.032 119.914 -0.019 0.000 2.842 43 V HA -0.215 3.903 4.120 -0.002 0.000 0.267 43 V C 1.717 177.800 176.094 -0.018 0.000 1.144 43 V CA 2.403 64.692 62.300 -0.018 0.000 1.156 43 V CB -1.324 30.488 31.823 -0.019 0.000 0.731 43 V HN 0.597 nan 8.190 nan 0.000 0.509 44 S N -2.073 113.615 115.700 -0.020 0.000 2.666 44 S HA 0.546 5.015 4.470 -0.002 0.000 0.239 44 S C 1.073 175.663 174.600 -0.017 0.000 1.031 44 S CA 0.484 58.673 58.200 -0.019 0.000 1.015 44 S CB 1.474 64.660 63.200 -0.024 0.000 0.981 44 S HN 0.831 nan 8.310 nan 0.000 0.547 45 G N 1.991 110.782 108.800 -0.015 0.000 1.929 45 G HA2 0.035 3.994 3.960 -0.002 0.000 0.219 45 G HA3 0.035 3.994 3.960 -0.002 0.000 0.219 45 G C 0.373 175.267 174.900 -0.011 0.000 2.200 45 G CA -0.149 44.944 45.100 -0.012 0.000 1.552 45 G HN 0.710 nan 8.290 nan 0.000 0.498 46 A N 0.783 123.596 122.820 -0.011 0.000 2.297 46 A HA 0.561 4.880 4.320 -0.002 0.000 0.279 46 A C 0.879 178.456 177.584 -0.012 0.000 1.219 46 A CA 0.670 52.702 52.037 -0.009 0.000 0.827 46 A CB -0.471 18.524 19.000 -0.008 0.000 1.129 46 A HN 1.129 nan 8.150 nan 0.000 0.511 47 I N -0.294 120.270 120.570 -0.010 0.000 2.598 47 I HA 0.065 4.233 4.170 -0.002 0.000 0.284 47 I C -0.214 175.892 176.117 -0.019 0.000 1.140 47 I CA 0.240 61.533 61.300 -0.010 0.000 1.420 47 I CB 0.128 38.125 38.000 -0.004 0.000 1.387 47 I HN 0.411 nan 8.210 nan 0.000 0.553 48 L N 8.866 130.078 121.223 -0.019 0.000 2.280 48 L HA 0.499 4.838 4.340 -0.002 0.000 0.287 48 L C -0.515 176.344 176.870 -0.019 0.000 1.023 48 L CA -0.192 54.633 54.840 -0.025 0.000 0.819 48 L CB 1.311 43.356 42.059 -0.024 0.000 1.212 48 L HN 0.285 nan 8.230 nan 0.000 0.420 49 V N 6.129 126.030 119.914 -0.021 0.000 2.495 49 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 49 V C -1.878 174.210 176.094 -0.010 0.000 1.031 49 V CA -1.321 60.973 62.300 -0.010 0.000 0.871 49 V CB 1.488 33.310 31.823 -0.002 0.000 0.988 49 V HN 0.731 nan 8.190 nan 0.000 0.432 50 P HA 0.275 nan 4.420 nan 0.000 0.271 50 P C 0.688 178.001 177.300 0.022 0.000 1.218 50 P CA -0.345 62.759 63.100 0.006 0.000 0.780 50 P CB 0.646 32.355 31.700 0.014 0.000 0.901 51 M N 0.388 120.003 119.600 0.026 0.000 2.236 51 M HA -0.002 4.477 4.480 -0.002 0.000 0.266 51 M C -0.222 176.139 176.300 0.102 0.000 1.070 51 M CA 1.635 56.973 55.300 0.062 0.000 1.137 51 M CB 0.329 32.955 32.600 0.044 0.000 1.378 51 M HN 0.308 nan 8.290 nan 0.000 0.426 52 T N -1.214 113.396 114.554 0.094 0.000 2.883 52 T HA 0.367 4.715 4.350 -0.002 0.000 0.296 52 T C 0.460 175.202 174.700 0.071 0.000 1.117 52 T CA -0.917 61.247 62.100 0.106 0.000 1.006 52 T CB 2.293 71.255 68.868 0.156 0.000 1.191 52 T HN -0.101 nan 8.240 nan 0.000 0.508 53 V N 0.973 120.924 119.914 0.063 0.000 2.992 53 V HA 0.084 4.203 4.120 -0.002 0.000 0.250 53 V C 1.433 177.553 176.094 0.043 0.000 1.090 53 V CA 0.667 62.994 62.300 0.045 0.000 1.101 53 V CB -0.318 31.527 31.823 0.038 0.000 0.743 53 V HN 0.712 nan 8.190 nan 0.000 0.468 54 N N -0.677 118.055 118.700 0.053 0.000 2.360 54 N HA 0.066 4.804 4.740 -0.002 0.000 0.211 54 N C -0.051 175.497 175.510 0.062 0.000 1.147 54 N CA 0.324 53.403 53.050 0.049 0.000 0.866 54 N CB 0.762 39.274 38.487 0.041 0.000 1.206 54 N HN 0.401 nan 8.380 nan 0.000 0.478 55 D N 2.427 122.881 120.400 0.090 0.000 2.590 55 D HA 0.051 4.690 4.640 -0.002 0.000 0.280 55 D C -0.090 176.305 176.300 0.159 0.000 1.197 55 D CA -0.144 53.932 54.000 0.127 0.000 0.967 55 D CB 0.426 41.316 40.800 0.150 0.000 0.987 55 D HN 0.346 nan 8.370 nan 0.000 0.508 56 Q N 0.584 120.439 119.800 0.092 0.000 2.296 56 Q HA 0.227 4.566 4.340 -0.002 0.000 0.263 56 Q C -1.636 174.392 176.000 0.046 0.000 1.026 56 Q CA -1.060 54.774 55.803 0.053 0.000 0.912 56 Q CB 1.380 30.131 28.738 0.021 0.000 1.198 56 Q HN 0.018 nan 8.270 nan 0.000 0.407 57 P HA -0.110 nan 4.420 nan 0.000 0.213 57 P C 0.243 177.529 177.300 -0.024 0.000 1.170 57 P CA 0.832 63.928 63.100 -0.007 0.000 0.889 57 P CB 0.296 31.881 31.700 -0.191 0.000 0.782 58 I N 0.084 120.618 120.570 -0.061 0.000 2.720 58 I HA 0.052 4.221 4.170 -0.002 0.000 0.287 58 I C 1.361 177.464 176.117 -0.024 0.000 1.090 58 I CA -0.011 61.264 61.300 -0.042 0.000 1.384 58 I CB 0.845 38.810 38.000 -0.057 0.000 1.420 58 I HN 0.088 nan 8.210 nan 0.000 0.575 59 E N 3.798 123.989 120.200 -0.015 0.000 4.286 59 E HA 0.307 4.656 4.350 -0.002 0.000 0.240 59 E C -0.537 176.057 176.600 -0.010 0.000 1.038 59 E CA -0.951 55.444 56.400 -0.008 0.000 1.074 59 E CB 0.124 29.824 29.700 0.000 0.000 2.386 59 E HN 0.347 nan 8.360 nan 0.000 0.487 60 K N 1.926 122.322 120.400 -0.005 0.000 2.584 60 K HA 0.003 4.322 4.320 -0.002 0.000 0.277 60 K C -0.113 176.482 176.600 -0.009 0.000 0.960 60 K CA 0.246 56.529 56.287 -0.005 0.000 0.975 60 K CB -0.068 32.430 32.500 -0.003 0.000 0.885 60 K HN 0.265 nan 8.250 nan 0.000 0.515 61 N N 0.987 119.682 118.700 -0.008 0.000 2.497 61 N HA 0.117 4.856 4.740 -0.002 0.000 0.271 61 N C 0.952 176.457 175.510 -0.008 0.000 1.142 61 N CA 0.728 53.773 53.050 -0.010 0.000 0.965 61 N CB 1.409 39.891 38.487 -0.009 0.000 1.077 61 N HN 0.866 nan 8.380 nan 0.000 0.462 62 G N 1.537 110.331 108.800 -0.009 0.000 2.339 62 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.209 62 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.209 62 G C -0.106 174.790 174.900 -0.008 0.000 1.015 62 G CA -0.326 44.770 45.100 -0.008 0.000 0.635 62 G HN 0.592 nan 8.290 nan 0.000 0.499 63 D N 2.024 122.419 120.400 -0.008 0.000 2.524 63 D HA 0.478 5.117 4.640 -0.002 0.000 0.222 63 D C 0.170 176.462 176.300 -0.013 0.000 1.142 63 D CA -0.053 53.942 54.000 -0.008 0.000 0.973 63 D CB 0.219 41.015 40.800 -0.007 0.000 1.025 63 D HN 0.231 nan 8.370 nan 0.000 0.519 64 K N 2.190 122.583 120.400 -0.013 0.000 2.174 64 K HA 0.459 4.778 4.320 -0.002 0.000 0.275 64 K C 0.275 176.866 176.600 -0.015 0.000 1.015 64 K CA -0.086 56.192 56.287 -0.016 0.000 0.933 64 K CB 1.524 34.015 32.500 -0.015 0.000 1.025 64 K HN 0.283 nan 8.250 nan 0.000 0.463 65 M N 2.633 122.221 119.600 -0.020 0.000 2.457 65 M HA 0.326 4.805 4.480 -0.002 0.000 0.300 65 M C -2.372 173.919 176.300 -0.014 0.000 1.141 65 M CA -2.103 53.187 55.300 -0.017 0.000 0.901 65 M CB 2.030 34.616 32.600 -0.023 0.000 1.687 65 M HN 0.224 nan 8.290 nan 0.000 0.449 66 P HA 0.112 nan 4.420 nan 0.000 0.263 66 P C -1.084 176.223 177.300 0.011 0.000 1.276 66 P CA -0.196 62.910 63.100 0.010 0.000 0.986 66 P CB -0.167 31.551 31.700 0.030 0.000 1.105 67 L N 4.660 125.869 121.223 -0.023 0.000 2.257 67 L HA 0.338 4.677 4.340 -0.002 0.000 0.290 67 L C -0.195 176.612 176.870 -0.105 0.000 1.044 67 L CA -0.176 54.628 54.840 -0.059 0.000 0.810 67 L CB 0.327 42.341 42.059 -0.075 0.000 1.193 67 L HN 0.141 nan 8.230 nan 0.000 0.425 68 K N 5.658 125.907 120.400 -0.251 0.000 2.182 68 K HA 0.501 4.819 4.320 -0.002 0.000 0.262 68 K C -1.471 174.796 176.600 -0.555 0.000 0.957 68 K CA -0.501 55.528 56.287 -0.430 0.000 0.842 68 K CB 2.187 34.342 32.500 -0.576 0.000 1.099 68 K HN 0.486 nan 8.250 nan 0.000 0.438 69 F N 2.377 122.072 119.950 -0.425 0.000 2.562 69 F HA 0.338 4.864 4.527 -0.001 0.000 0.319 69 F C -1.094 174.600 175.800 -0.177 0.000 1.154 69 F CA -0.665 57.157 58.000 -0.297 0.000 0.931 69 F CB 1.359 40.252 39.000 -0.178 0.000 1.198 69 F HN 0.244 nan 8.300 nan 0.000 0.444 70 K N 7.148 127.179 120.400 -0.615 0.000 2.244 70 K HA 0.509 4.828 4.320 -0.002 0.000 0.260 70 K C -1.038 175.276 176.600 -0.475 0.000 0.951 70 K CA -0.838 55.245 56.287 -0.341 0.000 0.826 70 K CB 2.135 34.538 32.500 -0.163 0.000 1.108 70 K HN 0.632 nan 8.250 nan 0.000 0.433 71 L N 2.462 123.610 121.223 -0.125 0.000 2.319 71 L HA 0.234 4.573 4.340 -0.002 0.000 0.280 71 L C 0.999 177.837 176.870 -0.054 0.000 1.099 71 L CA -0.379 54.452 54.840 -0.016 0.000 0.828 71 L CB 0.812 42.938 42.059 0.112 0.000 1.150 71 L HN 0.730 nan 8.230 nan 0.000 0.442 72 G N 3.014 111.771 108.800 -0.072 0.000 2.528 72 G HA2 0.353 4.312 3.960 -0.002 0.000 0.289 72 G HA3 0.353 4.312 3.960 -0.002 0.000 0.289 72 G C -1.874 173.005 174.900 -0.035 0.000 1.192 72 G CA -0.973 44.085 45.100 -0.070 0.000 0.921 72 G HN 0.500 nan 8.290 nan 0.000 0.512 73 P HA 0.087 nan 4.420 nan 0.000 0.226 73 P C 0.136 177.439 177.300 0.004 0.000 1.153 73 P CA 0.685 63.799 63.100 0.023 0.000 0.777 73 P CB 0.254 31.978 31.700 0.040 0.000 0.794 74 L N -0.747 120.422 121.223 -0.091 0.000 2.316 74 L HA 0.224 4.563 4.340 -0.002 0.000 0.280 74 L C 1.306 178.057 176.870 -0.198 0.000 1.006 74 L CA -0.369 54.364 54.840 -0.178 0.000 0.836 74 L CB 1.628 43.422 42.059 -0.442 0.000 1.221 74 L HN -0.175 nan 8.230 nan 0.000 0.418 75 S N 1.863 117.556 115.700 -0.011 0.000 2.399 75 S HA -0.275 4.194 4.470 -0.002 0.000 0.235 75 S C 1.466 176.132 174.600 0.110 0.000 1.063 75 S CA 2.406 60.656 58.200 0.082 0.000 1.070 75 S CB -0.364 62.933 63.200 0.162 0.000 0.904 75 S HN 0.763 nan 8.310 nan 0.000 0.456 76 Y N -0.018 120.321 120.300 0.065 0.000 2.511 76 Y HA 0.434 4.983 4.550 -0.002 0.000 0.279 76 Y C 0.575 176.509 175.900 0.057 0.000 1.157 76 Y CA -0.106 58.033 58.100 0.064 0.000 1.300 76 Y CB -0.107 38.390 38.460 0.061 0.000 1.052 76 Y HN 0.027 nan 8.280 nan 0.000 0.529 77 Q N 2.318 121.911 119.800 -0.345 0.000 2.607 77 Q HA 0.324 4.663 4.340 -0.002 0.000 0.247 77 Q C -1.055 174.855 176.000 -0.151 0.000 1.033 77 Q CA -0.058 55.602 55.803 -0.238 0.000 0.769 77 Q CB 0.699 29.213 28.738 -0.372 0.000 1.169 77 Q HN 0.504 nan 8.270 nan 0.000 0.508 78 N N 0.974 119.623 118.700 -0.085 0.000 2.725 78 N HA 0.596 5.335 4.740 -0.002 0.000 0.312 78 N C -0.714 174.667 175.510 -0.215 0.000 1.295 78 N CA -0.669 52.282 53.050 -0.165 0.000 0.914 78 N CB 1.009 39.425 38.487 -0.117 0.000 1.177 78 N HN 0.245 nan 8.380 nan 0.000 0.601 79 M N 0.410 119.732 119.600 -0.463 0.000 2.322 79 M HA 0.503 4.982 4.480 -0.002 0.000 0.285 79 M C -2.060 173.933 176.300 -0.513 0.000 1.119 79 M CA -0.417 54.702 55.300 -0.301 0.000 0.953 79 M CB 1.898 34.428 32.600 -0.117 0.000 1.701 79 M HN 0.569 nan 8.290 nan 0.000 0.479 80 A N 4.527 127.278 122.820 -0.114 0.000 2.357 80 A HA 0.827 5.146 4.320 -0.002 0.000 0.295 80 A C -1.524 176.154 177.584 0.157 0.000 1.121 80 A CA -0.487 51.552 52.037 0.003 0.000 0.742 80 A CB 0.250 19.435 19.000 0.308 0.000 1.181 80 A HN 0.902 nan 8.150 nan 0.000 0.454 81 F N 0.688 120.707 119.950 0.116 0.000 2.654 81 F HA 0.906 5.432 4.527 -0.002 0.000 0.334 81 F C -0.982 174.858 175.800 0.066 0.000 1.078 81 F CA -2.092 55.995 58.000 0.144 0.000 0.986 81 F CB 1.124 40.185 39.000 0.103 0.000 1.362 81 F HN 0.300 nan 8.300 nan 0.000 0.498 82 I N 1.112 121.964 120.570 0.469 0.000 2.466 82 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 82 I C -0.825 175.417 176.117 0.208 0.000 1.026 82 I CA -0.676 60.773 61.300 0.249 0.000 1.078 82 I CB 2.364 40.410 38.000 0.076 0.000 1.249 82 I HN 0.636 nan 8.210 nan 0.000 0.429 83 T N 5.939 120.604 114.554 0.185 0.000 2.782 83 T HA 0.646 4.994 4.350 -0.002 0.000 0.298 83 T C -0.183 174.515 174.700 -0.002 0.000 0.944 83 T CA -0.318 61.829 62.100 0.078 0.000 1.001 83 T CB 0.171 69.104 68.868 0.109 0.000 0.932 83 T HN 0.721 nan 8.240 nan 0.000 0.524 84 A N 3.564 126.328 122.820 -0.093 0.000 2.590 84 A HA 0.478 4.797 4.320 -0.002 0.000 0.309 84 A C -0.711 176.710 177.584 -0.272 0.000 1.039 84 A CA -1.215 50.750 52.037 -0.120 0.000 0.824 84 A CB 0.737 19.692 19.000 -0.076 0.000 1.247 84 A HN 0.588 nan 8.150 nan 0.000 0.394 85 K N 1.684 121.970 120.400 -0.190 0.000 2.527 85 K HA 0.266 4.585 4.320 -0.002 0.000 0.278 85 K C 0.254 176.702 176.600 -0.253 0.000 0.981 85 K CA 1.206 57.370 56.287 -0.204 0.000 1.009 85 K CB 0.116 32.626 32.500 0.016 0.000 0.895 85 K HN 0.654 nan 8.250 nan 0.000 0.493 86 D N 0.522 120.771 120.400 -0.252 0.000 2.946 86 D HA -0.156 4.483 4.640 -0.002 0.000 0.202 86 D C -0.764 175.476 176.300 -0.098 0.000 1.068 86 D CA 1.199 55.242 54.000 0.072 0.000 1.011 86 D CB -0.132 40.720 40.800 0.086 0.000 1.105 86 D HN 0.426 nan 8.370 nan 0.000 0.425 87 K N 0.754 120.862 120.400 -0.487 0.000 2.679 87 K HA 0.264 4.583 4.320 -0.002 0.000 0.188 87 K C -0.356 176.077 176.600 -0.278 0.000 1.055 87 K CA -0.371 55.800 56.287 -0.194 0.000 1.006 87 K CB -0.057 32.381 32.500 -0.105 0.000 1.317 87 K HN 0.174 nan 8.250 nan 0.000 0.584 88 Y N 0.192 120.544 120.300 0.087 0.000 2.734 88 Y HA 0.276 4.825 4.550 -0.002 0.000 0.278 88 Y C -0.109 175.812 175.900 0.036 0.000 1.108 88 Y CA -0.960 57.172 58.100 0.053 0.000 1.211 88 Y CB 0.436 38.906 38.460 0.016 0.000 1.182 88 Y HN -0.038 nan 8.280 nan 0.000 0.547 89 K N 0.991 121.495 120.400 0.173 0.000 2.123 89 K HA 0.571 4.890 4.320 -0.002 0.000 0.259 89 K C -0.890 175.708 176.600 -0.003 0.000 0.960 89 K CA -0.439 55.839 56.287 -0.016 0.000 0.872 89 K CB 1.663 34.009 32.500 -0.256 0.000 1.079 89 K HN 0.150 nan 8.250 nan 0.000 0.440 90 L N 3.564 124.738 121.223 -0.081 0.000 2.265 90 L HA 0.350 4.689 4.340 -0.002 0.000 0.289 90 L C -0.942 175.894 176.870 -0.057 0.000 1.033 90 L CA -0.803 54.074 54.840 0.062 0.000 0.814 90 L CB 0.384 42.477 42.059 0.057 0.000 1.203 90 L HN 0.547 nan 8.230 nan 0.000 0.423 91 Y N 4.849 125.209 120.300 0.100 0.000 2.595 91 Y HA 0.242 4.791 4.550 -0.002 0.000 0.347 91 Y C -1.879 174.059 175.900 0.064 0.000 1.025 91 Y CA -3.034 55.114 58.100 0.081 0.000 1.295 91 Y CB -0.112 38.404 38.460 0.092 0.000 1.147 91 Y HN 0.364 nan 8.280 nan 0.000 0.515 92 P HA 0.162 nan 4.420 nan 0.000 0.276 92 P C -0.588 176.794 177.300 0.136 0.000 1.230 92 P CA 0.112 63.265 63.100 0.089 0.000 0.776 92 P CB 2.096 33.827 31.700 0.052 0.000 0.888 93 V N 4.094 124.088 119.914 0.134 0.000 2.876 93 V HA 0.533 4.651 4.120 -0.002 0.000 0.312 93 V C 0.348 176.552 176.094 0.183 0.000 1.085 93 V CA -0.905 61.518 62.300 0.205 0.000 0.945 93 V CB 2.341 34.393 31.823 0.381 0.000 1.017 93 V HN 0.616 nan 8.190 nan 0.000 0.428 94 R N 2.821 123.426 120.500 0.176 0.000 2.562 94 R HA 0.721 5.060 4.340 -0.002 0.000 0.298 94 R C -0.799 175.593 176.300 0.154 0.000 0.961 94 R CA -0.808 55.393 56.100 0.168 0.000 0.881 94 R CB 1.463 31.866 30.300 0.173 0.000 1.159 94 R HN 0.601 nan 8.270 nan 0.000 0.450 95 I N 3.457 124.117 120.570 0.150 0.000 2.845 95 I HA -0.028 4.141 4.170 -0.002 0.000 0.290 95 I C -1.727 174.438 176.117 0.081 0.000 1.202 95 I CA -1.194 60.174 61.300 0.114 0.000 1.406 95 I CB -0.057 38.007 38.000 0.106 0.000 1.383 95 I HN 0.371 nan 8.210 nan 0.000 0.549 96 P HA -0.106 nan 4.420 nan 0.000 0.261 96 P C -0.214 177.108 177.300 0.036 0.000 1.158 96 P CA 0.365 63.486 63.100 0.035 0.000 0.758 96 P CB 0.263 31.970 31.700 0.011 0.000 0.763 97 R N -0.894 119.626 120.500 0.033 0.000 3.267 97 R HA -0.210 4.129 4.340 -0.002 0.000 0.254 97 R C -0.229 176.083 176.300 0.019 0.000 0.993 97 R CA 0.093 56.208 56.100 0.024 0.000 0.670 97 R CB -1.760 28.552 30.300 0.019 0.000 1.125 97 R HN 0.308 nan 8.270 nan 0.000 0.434 98 L N 0.486 121.730 121.223 0.034 0.000 2.357 98 L HA 0.410 4.749 4.340 -0.002 0.000 0.273 98 L C 0.049 176.919 176.870 0.001 0.000 1.080 98 L CA -0.026 54.835 54.840 0.034 0.000 0.803 98 L CB 1.407 43.519 42.059 0.088 0.000 1.174 98 L HN 0.045 nan 8.230 nan 0.000 0.443 99 D N 2.050 122.417 120.400 -0.056 0.000 2.441 99 D HA 0.270 4.909 4.640 -0.002 0.000 0.231 99 D C -0.087 176.265 176.300 0.087 0.000 1.073 99 D CA -0.063 53.879 54.000 -0.096 0.000 0.850 99 D CB 1.484 41.954 40.800 -0.549 0.000 1.062 99 D HN 0.704 nan 8.370 nan 0.000 0.524 100 T N 0.519 115.131 114.554 0.096 0.000 3.014 100 T HA 0.038 4.387 4.350 -0.002 0.000 0.250 100 T C 0.855 175.635 174.700 0.134 0.000 1.060 100 T CA -0.124 62.029 62.100 0.087 0.000 1.040 100 T CB 0.207 69.053 68.868 -0.036 0.000 0.971 100 T HN 0.261 nan 8.240 nan 0.000 0.497 101 S N 2.283 118.088 115.700 0.175 0.000 2.806 101 S HA -0.112 4.357 4.470 -0.002 0.000 0.334 101 S C 1.282 175.990 174.600 0.179 0.000 1.226 101 S CA 0.302 58.623 58.200 0.201 0.000 1.017 101 S CB 0.426 63.814 63.200 0.313 0.000 0.712 101 S HN 0.463 nan 8.310 nan 0.000 0.491 102 K N 2.447 122.919 120.400 0.121 0.000 2.217 102 K HA -0.103 4.215 4.320 -0.002 0.000 0.202 102 K C 1.586 178.235 176.600 0.081 0.000 1.051 102 K CA 1.105 57.438 56.287 0.076 0.000 0.952 102 K CB -0.034 32.500 32.500 0.057 0.000 0.736 102 K HN 0.475 nan 8.250 nan 0.000 0.453 103 E N 0.507 120.797 120.200 0.150 0.000 2.106 103 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 103 E C 1.544 178.119 176.600 -0.042 0.000 0.984 103 E CA 0.808 57.314 56.400 0.178 0.000 0.806 103 E CB -0.240 29.702 29.700 0.404 0.000 0.750 103 E HN 0.212 nan 8.360 nan 0.000 0.458 104 F N 1.672 121.512 119.950 -0.184 0.000 2.074 104 F HA -0.127 4.399 4.527 -0.002 0.000 0.293 104 F C 2.085 177.791 175.800 -0.158 0.000 1.116 104 F CA 1.602 59.358 58.000 -0.406 0.000 1.212 104 F CB -0.768 38.191 39.000 -0.068 0.000 0.998 104 F HN 0.027 nan 8.300 nan 0.000 0.471 105 S N 0.230 115.771 115.700 -0.266 0.000 2.584 105 S HA -0.001 4.468 4.470 -0.002 0.000 0.240 105 S C 1.840 176.301 174.600 -0.231 0.000 0.975 105 S CA 0.611 58.614 58.200 -0.328 0.000 0.949 105 S CB -0.933 62.191 63.200 -0.128 0.000 0.761 105 S HN 0.465 nan 8.310 nan 0.000 0.536 106 A N 0.033 122.747 122.820 -0.175 0.000 2.063 106 A HA 0.277 4.596 4.320 -0.002 0.000 0.211 106 A C 1.786 179.304 177.584 -0.111 0.000 1.177 106 A CA 0.351 52.329 52.037 -0.098 0.000 0.759 106 A CB -0.669 18.316 19.000 -0.024 0.000 0.857 106 A HN 0.537 nan 8.150 nan 0.000 0.468 107 Y N 0.564 120.636 120.300 -0.380 0.000 2.206 107 Y HA -0.075 4.473 4.550 -0.002 0.000 0.292 107 Y C 2.221 177.947 175.900 -0.290 0.000 1.123 107 Y CA 1.694 59.567 58.100 -0.378 0.000 1.142 107 Y CB -0.391 37.622 38.460 -0.746 0.000 1.006 107 Y HN 0.031 nan 8.280 nan 0.000 0.518 108 V N -0.259 119.372 119.914 -0.470 0.000 2.332 108 V HA -0.336 3.782 4.120 -0.002 0.000 0.248 108 V C 2.445 178.421 176.094 -0.197 0.000 1.055 108 V CA 2.165 64.269 62.300 -0.326 0.000 1.038 108 V CB -1.054 30.584 31.823 -0.309 0.000 0.651 108 V HN 0.432 nan 8.190 nan 0.000 0.450 109 S N 0.541 116.136 115.700 -0.176 0.000 2.359 109 S HA -0.208 4.260 4.470 -0.002 0.000 0.222 109 S C 2.108 176.685 174.600 -0.040 0.000 1.038 109 S CA 1.646 59.808 58.200 -0.063 0.000 1.051 109 S CB -1.043 62.118 63.200 -0.065 0.000 0.944 109 S HN 0.698 nan 8.310 nan 0.000 0.433 110 G N 1.749 110.474 108.800 -0.125 0.000 2.476 110 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 110 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 110 G C 1.328 176.086 174.900 -0.236 0.000 1.164 110 G CA 0.885 45.903 45.100 -0.137 0.000 0.768 110 G HN 0.444 nan 8.290 nan 0.000 0.560 111 L N -0.772 120.171 121.223 -0.466 0.000 2.191 111 L HA -0.009 4.330 4.340 -0.002 0.000 0.212 111 L C 2.544 179.040 176.870 -0.623 0.000 1.103 111 L CA 0.608 54.981 54.840 -0.777 0.000 0.769 111 L CB -0.376 40.842 42.059 -1.402 0.000 0.908 111 L HN 0.214 nan 8.230 nan 0.000 0.438 112 F N 1.166 120.895 119.950 -0.368 0.000 2.113 112 F HA -0.187 4.339 4.527 -0.002 0.000 0.297 112 F C 2.402 178.234 175.800 0.054 0.000 1.103 112 F CA 1.511 59.503 58.000 -0.014 0.000 1.248 112 F CB -0.213 38.837 39.000 0.084 0.000 0.999 112 F HN 0.054 nan 8.300 nan 0.000 0.475 113 E N 0.573 120.729 120.200 -0.074 0.000 2.033 113 E HA -0.274 4.074 4.350 -0.002 0.000 0.199 113 E C 2.292 178.793 176.600 -0.166 0.000 1.011 113 E CA 2.238 58.550 56.400 -0.146 0.000 0.815 113 E CB -0.527 29.137 29.700 -0.060 0.000 0.755 113 E HN 0.472 nan 8.360 nan 0.000 0.451 114 I N 0.371 120.861 120.570 -0.132 0.000 2.290 114 I HA -0.333 3.836 4.170 -0.002 0.000 0.253 114 I C 2.484 178.571 176.117 -0.050 0.000 1.112 114 I CA 1.382 62.623 61.300 -0.097 0.000 1.377 114 I CB -0.567 37.365 38.000 -0.113 0.000 1.060 114 I HN 0.179 nan 8.210 nan 0.000 0.428 115 Y N 2.728 122.909 120.300 -0.197 0.000 2.130 115 Y HA -0.208 4.341 4.550 -0.002 0.000 0.287 115 Y C 2.889 178.681 175.900 -0.180 0.000 1.124 115 Y CA 1.726 59.757 58.100 -0.115 0.000 1.118 115 Y CB -0.417 38.053 38.460 0.016 0.000 0.994 115 Y HN 0.077 nan 8.280 nan 0.000 0.497 116 R N -0.215 119.984 120.500 -0.503 0.000 2.152 116 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 116 R C 1.189 177.305 176.300 -0.306 0.000 1.117 116 R CA 1.805 57.595 56.100 -0.517 0.000 0.981 116 R CB -0.694 29.285 30.300 -0.534 0.000 0.870 116 R HN 0.304 nan 8.270 nan 0.000 0.451 117 D N 1.249 121.513 120.400 -0.226 0.000 2.277 117 D HA 0.014 4.652 4.640 -0.002 0.000 0.208 117 D C 1.357 177.584 176.300 -0.121 0.000 0.962 117 D CA 0.591 54.507 54.000 -0.140 0.000 0.865 117 D CB 0.088 40.827 40.800 -0.102 0.000 0.939 117 D HN 0.249 nan 8.370 nan 0.000 0.510 118 L N 1.070 122.209 121.223 -0.139 0.000 2.855 118 L HA 0.082 4.421 4.340 -0.002 0.000 0.257 118 L C 1.720 178.532 176.870 -0.096 0.000 1.206 118 L CA -0.366 54.417 54.840 -0.096 0.000 1.042 118 L CB -1.013 41.013 42.059 -0.056 0.000 1.321 118 L HN 0.008 nan 8.230 nan 0.000 0.417 119 G N 1.033 109.771 108.800 -0.103 0.000 2.651 119 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.387 119 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.387 119 G C 0.609 175.473 174.900 -0.059 0.000 1.291 119 G CA 0.877 45.933 45.100 -0.074 0.000 0.958 119 G HN 0.484 nan 8.290 nan 0.000 0.549 120 D N 1.122 121.521 120.400 -0.002 0.000 2.342 120 D HA 0.125 4.764 4.640 -0.002 0.000 0.221 120 D C 1.177 177.528 176.300 0.085 0.000 1.101 120 D CA 0.168 54.187 54.000 0.032 0.000 0.837 120 D CB 0.075 40.906 40.800 0.052 0.000 0.938 120 D HN 0.369 nan 8.370 nan 0.000 0.508 121 D N 1.045 121.498 120.400 0.088 0.000 2.347 121 D HA -0.073 4.566 4.640 -0.002 0.000 0.215 121 D C 1.974 178.406 176.300 0.220 0.000 0.976 121 D CA 0.229 54.350 54.000 0.201 0.000 0.884 121 D CB 0.195 41.032 40.800 0.062 0.000 0.915 121 D HN 0.449 nan 8.370 nan 0.000 0.526 122 R N 0.269 120.845 120.500 0.128 0.000 2.316 122 R HA 0.046 4.385 4.340 -0.002 0.000 0.202 122 R C 0.359 176.787 176.300 0.214 0.000 1.029 122 R CA 0.383 56.582 56.100 0.165 0.000 1.018 122 R CB -0.015 30.359 30.300 0.123 0.000 0.888 122 R HN -0.110 nan 8.270 nan 0.000 0.471 123 V N 1.324 121.363 119.914 0.208 0.000 2.409 123 V HA 0.297 4.416 4.120 -0.002 0.000 0.291 123 V C -1.068 175.156 176.094 0.218 0.000 1.020 123 V CA -1.019 61.400 62.300 0.198 0.000 0.848 123 V CB 1.263 33.163 31.823 0.128 0.000 0.990 123 V HN 0.084 nan 8.190 nan 0.000 0.430 124 F N 4.539 124.544 119.950 0.093 0.000 2.350 124 F HA 0.517 5.043 4.527 -0.002 0.000 0.365 124 F C 0.652 176.451 175.800 -0.003 0.000 1.122 124 F CA -0.719 57.303 58.000 0.038 0.000 1.139 124 F CB 0.424 39.481 39.000 0.094 0.000 1.220 124 F HN 0.583 nan 8.300 nan 0.000 0.499 125 N N 3.846 122.372 118.700 -0.290 0.000 2.357 125 N HA 0.073 4.812 4.740 -0.002 0.000 0.257 125 N C -0.135 175.320 175.510 -0.091 0.000 1.250 125 N CA -0.062 52.880 53.050 -0.180 0.000 0.862 125 N CB 0.654 38.999 38.487 -0.237 0.000 1.066 125 N HN 0.338 nan 8.380 nan 0.000 0.468 137 A N -0.095 122.802 122.820 0.130 0.000 1.935 137 A HA 0.074 4.393 4.320 -0.002 0.000 0.214 137 A C 1.920 179.555 177.584 0.084 0.000 1.178 137 A CA 1.330 53.418 52.037 0.085 0.000 0.640 137 A CB -0.007 19.033 19.000 0.065 0.000 0.825 137 A HN 0.284 nan 8.150 nan 0.000 0.447 138 K N -1.295 119.142 120.400 0.061 0.000 2.399 138 K HA 0.151 4.470 4.320 -0.002 0.000 0.196 138 K C 1.567 178.176 176.600 0.015 0.000 1.117 138 K CA 0.082 56.395 56.287 0.042 0.000 0.965 138 K CB 0.261 32.779 32.500 0.030 0.000 0.983 138 K HN 0.126 nan 8.250 nan 0.000 0.531 139 E N 1.046 121.239 120.200 -0.011 0.000 2.072 139 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 139 E C 1.778 178.326 176.600 -0.086 0.000 0.985 139 E CA 1.334 57.692 56.400 -0.069 0.000 0.801 139 E CB -0.022 29.599 29.700 -0.132 0.000 0.750 139 E HN 0.305 nan 8.360 nan 0.000 0.452 140 H N 1.417 120.374 119.070 -0.188 0.000 2.251 140 H HA -0.131 4.423 4.556 -0.002 0.000 0.294 140 H C 1.751 177.044 175.328 -0.059 0.000 1.078 140 H CA 2.538 58.490 56.048 -0.160 0.000 1.246 140 H CB -0.280 29.412 29.762 -0.118 0.000 1.358 140 H HN 0.060 nan 8.280 nan 0.000 0.488 141 N N 0.439 119.108 118.700 -0.051 0.000 2.023 141 N HA -0.257 4.481 4.740 -0.002 0.000 0.200 141 N C 2.083 177.532 175.510 -0.102 0.000 1.048 141 N CA 2.044 55.039 53.050 -0.091 0.000 0.872 141 N CB -1.098 37.390 38.487 0.002 0.000 1.070 141 N HN 0.567 nan 8.380 nan 0.000 0.441 142 A N 0.222 123.008 122.820 -0.056 0.000 1.882 142 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 142 A C 2.351 179.904 177.584 -0.052 0.000 1.253 142 A CA 3.483 55.496 52.037 -0.040 0.000 0.664 142 A CB -1.854 17.127 19.000 -0.032 0.000 0.838 142 A HN 0.612 nan 8.150 nan 0.000 0.460 143 T N -2.230 112.273 114.554 -0.085 0.000 2.803 143 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 143 T C 1.650 176.303 174.700 -0.078 0.000 1.052 143 T CA 1.651 63.701 62.100 -0.084 0.000 1.136 143 T CB -0.801 68.001 68.868 -0.109 0.000 0.864 143 T HN 0.157 nan 8.240 nan 0.000 0.467 144 V N 2.621 122.463 119.914 -0.120 0.000 2.346 144 V HA -0.105 4.013 4.120 -0.002 0.000 0.244 144 V C 2.619 178.756 176.094 0.070 0.000 1.037 144 V CA 1.499 63.762 62.300 -0.061 0.000 1.029 144 V CB -0.694 31.038 31.823 -0.152 0.000 0.663 144 V HN 0.485 nan 8.190 nan 0.000 0.454 145 N N 0.359 119.101 118.700 0.070 0.000 2.348 145 N HA -0.096 4.642 4.740 -0.002 0.000 0.185 145 N C 1.689 177.272 175.510 0.121 0.000 1.019 145 N CA 1.214 54.373 53.050 0.182 0.000 0.880 145 N CB -0.171 38.382 38.487 0.110 0.000 0.965 145 N HN 0.439 nan 8.380 nan 0.000 0.437 146 L N 0.308 121.563 121.223 0.054 0.000 2.127 146 L HA 0.064 4.403 4.340 -0.002 0.000 0.203 146 L C 2.437 179.318 176.870 0.019 0.000 1.080 146 L CA 0.641 55.496 54.840 0.025 0.000 0.768 146 L CB -0.467 41.592 42.059 0.001 0.000 0.924 146 L HN 0.019 nan 8.230 nan 0.000 0.444 147 A N -0.094 122.739 122.820 0.022 0.000 2.070 147 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 147 A C 2.220 179.813 177.584 0.015 0.000 1.159 147 A CA 1.882 53.926 52.037 0.012 0.000 0.656 147 A CB -0.452 18.560 19.000 0.021 0.000 0.800 147 A HN 0.411 nan 8.150 nan 0.000 0.453 148 M N 0.343 119.969 119.600 0.044 0.000 2.077 148 M HA -0.113 4.365 4.480 -0.002 0.000 0.261 148 M C 1.682 177.953 176.300 -0.049 0.000 1.070 148 M CA 2.280 57.566 55.300 -0.024 0.000 1.125 148 M CB -0.595 31.998 32.600 -0.011 0.000 1.339 148 M HN 0.477 nan 8.290 nan 0.000 0.409 149 E N 0.164 120.354 120.200 -0.016 0.000 2.118 149 E HA -0.173 4.175 4.350 -0.002 0.000 0.195 149 E C 2.032 178.621 176.600 -0.019 0.000 0.992 149 E CA 1.256 57.644 56.400 -0.020 0.000 0.804 149 E CB -0.453 29.244 29.700 -0.005 0.000 0.741 149 E HN 0.682 nan 8.360 nan 0.000 0.458 150 A N 1.385 124.195 122.820 -0.017 0.000 1.865 150 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 150 A C 2.190 179.756 177.584 -0.030 0.000 1.191 150 A CA 1.226 53.249 52.037 -0.023 0.000 0.623 150 A CB -0.637 18.344 19.000 -0.032 0.000 0.826 150 A HN 0.122 nan 8.150 nan 0.000 0.444 151 I N -1.194 119.350 120.570 -0.043 0.000 2.072 151 I HA -0.251 3.918 4.170 -0.002 0.000 0.235 151 I C 2.388 178.508 176.117 0.005 0.000 1.058 151 I CA 1.446 62.716 61.300 -0.049 0.000 1.320 151 I CB -0.461 37.506 38.000 -0.054 0.000 1.047 151 I HN 0.358 nan 8.210 nan 0.000 0.397 152 L N 1.549 122.761 121.223 -0.018 0.000 2.085 152 L HA -0.334 4.005 4.340 -0.002 0.000 0.218 152 L C 2.150 179.032 176.870 0.021 0.000 1.080 152 L CA 2.519 57.352 54.840 -0.012 0.000 0.776 152 L CB -1.032 40.995 42.059 -0.054 0.000 0.891 152 L HN 0.401 nan 8.230 nan 0.000 0.437 153 N N -0.921 117.790 118.700 0.018 0.000 2.062 153 N HA -0.204 4.534 4.740 -0.002 0.000 0.191 153 N C 1.730 177.288 175.510 0.081 0.000 1.042 153 N CA 1.716 54.785 53.050 0.032 0.000 0.845 153 N CB -0.239 38.258 38.487 0.017 0.000 1.024 153 N HN 0.369 nan 8.380 nan 0.000 0.424 154 E N 0.030 120.290 120.200 0.100 0.000 2.136 154 E HA -0.225 4.124 4.350 -0.002 0.000 0.202 154 E C 1.932 178.742 176.600 0.351 0.000 1.019 154 E CA 0.993 57.505 56.400 0.187 0.000 0.819 154 E CB -0.563 29.204 29.700 0.113 0.000 0.739 154 E HN 0.436 nan 8.360 nan 0.000 0.458 155 L N 1.604 123.037 121.223 0.350 0.000 2.131 155 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 155 L C 1.881 178.802 176.870 0.085 0.000 1.092 155 L CA 1.689 56.689 54.840 0.267 0.000 0.759 155 L CB -0.237 41.940 42.059 0.196 0.000 0.903 155 L HN 0.034 nan 8.230 nan 0.000 0.435 156 E N -1.112 119.132 120.200 0.073 0.000 2.107 156 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 156 E C 2.116 178.742 176.600 0.043 0.000 0.982 156 E CA 1.351 57.764 56.400 0.021 0.000 0.809 156 E CB -0.118 29.590 29.700 0.012 0.000 0.756 156 E HN 0.432 nan 8.360 nan 0.000 0.459 157 V N 1.255 121.227 119.914 0.097 0.000 2.307 157 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 157 V C 2.077 178.272 176.094 0.168 0.000 1.045 157 V CA 1.527 63.896 62.300 0.116 0.000 1.024 157 V CB -0.536 31.365 31.823 0.131 0.000 0.651 157 V HN 0.229 nan 8.190 nan 0.000 0.449 158 F N 0.717 120.677 119.950 0.016 0.000 2.186 158 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 158 F C 2.079 177.851 175.800 -0.047 0.000 1.090 158 F CA 1.095 59.073 58.000 -0.037 0.000 1.307 158 F CB -0.428 38.434 39.000 -0.229 0.000 1.019 158 F HN 0.051 nan 8.300 nan 0.000 0.489 159 I N 0.135 120.571 120.570 -0.224 0.000 2.361 159 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 159 I C 2.598 178.681 176.117 -0.056 0.000 1.133 159 I CA 1.159 62.301 61.300 -0.264 0.000 1.413 159 I CB -1.175 36.714 38.000 -0.184 0.000 1.073 159 I HN 0.301 nan 8.210 nan 0.000 0.424 160 G N 0.913 109.708 108.800 -0.008 0.000 2.556 160 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.215 160 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.215 160 G C 1.614 176.519 174.900 0.008 0.000 1.258 160 G CA 0.326 45.438 45.100 0.020 0.000 0.811 160 G HN 0.267 nan 8.290 nan 0.000 0.557 161 R N -0.083 120.445 120.500 0.046 0.000 2.226 161 R HA -0.081 4.258 4.340 -0.002 0.000 0.246 161 R C 2.407 178.722 176.300 0.025 0.000 1.161 161 R CA 0.929 57.065 56.100 0.060 0.000 0.997 161 R CB -0.481 29.901 30.300 0.137 0.000 0.870 161 R HN 0.323 nan 8.270 nan 0.000 0.465 162 V N 0.989 120.886 119.914 -0.028 0.000 2.346 162 V HA -0.203 3.915 4.120 -0.002 0.000 0.244 162 V C 2.387 178.399 176.094 -0.136 0.000 1.037 162 V CA 1.517 63.776 62.300 -0.069 0.000 1.029 162 V CB -0.418 31.314 31.823 -0.152 0.000 0.663 162 V HN 0.271 nan 8.190 nan 0.000 0.454 163 K N -0.112 120.162 120.400 -0.210 0.000 2.113 163 K HA -0.241 4.077 4.320 -0.002 0.000 0.208 163 K C 1.711 178.154 176.600 -0.262 0.000 1.047 163 K CA 1.963 57.969 56.287 -0.467 0.000 0.928 163 K CB -0.194 32.051 32.500 -0.425 0.000 0.716 163 K HN 0.515 nan 8.250 nan 0.000 0.446 164 D N 0.268 120.585 120.400 -0.138 0.000 2.087 164 D HA -0.177 4.462 4.640 -0.002 0.000 0.210 164 D C 1.913 178.173 176.300 -0.068 0.000 0.973 164 D CA 1.006 54.955 54.000 -0.085 0.000 0.882 164 D CB -0.570 40.206 40.800 -0.039 0.000 1.019 164 D HN 0.125 nan 8.370 nan 0.000 0.450 165 Q N 0.791 120.571 119.800 -0.034 0.000 2.065 165 Q HA -0.186 4.152 4.340 -0.002 0.000 0.213 165 Q C 1.083 177.067 176.000 -0.026 0.000 1.012 165 Q CA 2.009 57.803 55.803 -0.014 0.000 0.876 165 Q CB -0.252 28.498 28.738 0.020 0.000 0.954 165 Q HN 0.283 nan 8.270 nan 0.000 0.413 166 D N -2.348 118.026 120.400 -0.043 0.000 2.369 166 D HA 0.209 4.848 4.640 -0.002 0.000 0.211 166 D C 1.036 177.291 176.300 -0.076 0.000 1.077 166 D CA 0.793 54.768 54.000 -0.041 0.000 0.842 166 D CB 0.825 41.615 40.800 -0.016 0.000 0.947 166 D HN 0.412 nan 8.370 nan 0.000 0.509 167 G N 2.291 111.013 108.800 -0.131 0.000 4.951 167 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.295 167 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.295 167 G C 0.567 175.288 174.900 -0.298 0.000 1.540 167 G CA -0.127 44.872 45.100 -0.168 0.000 1.044 167 G HN 0.311 nan 8.290 nan 0.000 0.731 168 R N -0.295 120.100 120.500 -0.174 0.000 2.485 168 R HA 0.424 4.763 4.340 -0.002 0.000 0.235 168 R C 0.044 176.424 176.300 0.132 0.000 1.306 168 R CA -0.056 55.986 56.100 -0.096 0.000 1.397 168 R CB 1.056 31.386 30.300 0.049 0.000 1.416 168 R HN 0.436 nan 8.270 nan 0.000 0.781 169 V N 0.609 120.571 119.914 0.080 0.000 3.611 169 V HA -0.051 4.067 4.120 -0.002 0.000 0.296 169 V C 1.675 177.849 176.094 0.133 0.000 1.091 169 V CA -0.295 62.050 62.300 0.076 0.000 1.103 169 V CB 0.573 32.423 31.823 0.044 0.000 1.157 169 V HN 0.407 nan 8.190 nan 0.000 0.471 170 N N 1.109 119.849 118.700 0.065 0.000 2.036 170 N HA -0.265 4.474 4.740 -0.002 0.000 0.199 170 N C 1.796 177.373 175.510 0.112 0.000 1.036 170 N CA 2.062 55.147 53.050 0.058 0.000 0.870 170 N CB -0.710 37.793 38.487 0.026 0.000 1.055 170 N HN 0.579 nan 8.380 nan 0.000 0.436 171 R N 0.671 121.223 120.500 0.086 0.000 2.204 171 R HA -0.134 4.205 4.340 -0.002 0.000 0.253 171 R C 1.895 178.243 176.300 0.081 0.000 1.172 171 R CA 0.909 57.045 56.100 0.059 0.000 0.994 171 R CB -0.943 29.377 30.300 0.033 0.000 0.874 171 R HN 0.281 nan 8.270 nan 0.000 0.462 172 F N -0.334 119.619 119.950 0.005 0.000 1.983 172 F HA -0.183 4.343 4.527 -0.002 0.000 0.295 172 F C 1.582 177.390 175.800 0.013 0.000 1.197 172 F CA 1.660 59.646 58.000 -0.023 0.000 1.165 172 F CB -1.272 37.762 39.000 0.057 0.000 0.970 172 F HN 0.016 nan 8.300 nan 0.000 0.488 173 Y N 1.332 121.502 120.300 -0.218 0.000 2.172 173 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 173 Y C 2.494 178.251 175.900 -0.239 0.000 1.209 173 Y CA 2.028 59.939 58.100 -0.314 0.000 1.171 173 Y CB -1.287 37.130 38.460 -0.072 0.000 0.965 173 Y HN 0.352 nan 8.280 nan 0.000 0.520 174 E N -0.180 120.034 120.200 0.023 0.000 2.038 174 E HA -0.217 4.131 4.350 -0.002 0.000 0.195 174 E C 2.174 178.723 176.600 -0.084 0.000 1.000 174 E CA 1.600 57.997 56.400 -0.004 0.000 0.803 174 E CB -0.457 29.251 29.700 0.013 0.000 0.750 174 E HN 0.439 nan 8.360 nan 0.000 0.448 175 L N 0.962 122.084 121.223 -0.170 0.000 2.141 175 L HA -0.134 4.204 4.340 -0.002 0.000 0.209 175 L C 2.448 179.144 176.870 -0.290 0.000 1.094 175 L CA 0.736 55.446 54.840 -0.217 0.000 0.763 175 L CB -0.433 41.435 42.059 -0.319 0.000 0.908 175 L HN 0.123 nan 8.230 nan 0.000 0.437 176 E N 0.564 120.488 120.200 -0.459 0.000 2.110 176 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 176 E C 1.998 178.395 176.600 -0.338 0.000 0.988 176 E CA 1.238 57.316 56.400 -0.535 0.000 0.804 176 E CB 0.086 29.275 29.700 -0.852 0.000 0.745 176 E HN 0.598 nan 8.360 nan 0.000 0.458 177 E N 0.158 120.232 120.200 -0.211 0.000 2.076 177 E HA -0.048 4.301 4.350 -0.002 0.000 0.190 177 E C 2.235 178.819 176.600 -0.026 0.000 0.979 177 E CA 0.581 56.926 56.400 -0.091 0.000 0.807 177 E CB 0.008 29.762 29.700 0.090 0.000 0.761 177 E HN 0.024 nan 8.360 nan 0.000 0.454 178 S N 1.567 117.252 115.700 -0.026 0.000 2.374 178 S HA -0.203 4.266 4.470 -0.002 0.000 0.227 178 S C 1.974 176.570 174.600 -0.008 0.000 1.037 178 S CA 1.098 59.304 58.200 0.011 0.000 1.024 178 S CB -0.289 62.917 63.200 0.009 0.000 0.861 178 S HN 0.160 nan 8.310 nan 0.000 0.456 179 L N 1.740 122.921 121.223 -0.069 0.000 1.976 179 L HA -0.112 4.226 4.340 -0.002 0.000 0.209 179 L C 2.274 179.111 176.870 -0.056 0.000 1.071 179 L CA 2.108 56.904 54.840 -0.073 0.000 0.746 179 L CB -1.592 40.389 42.059 -0.130 0.000 0.890 179 L HN 0.201 nan 8.230 nan 0.000 0.432 180 T N -0.441 114.044 114.554 -0.115 0.000 2.565 180 T HA -0.295 4.054 4.350 -0.002 0.000 0.265 180 T C 1.919 176.700 174.700 0.136 0.000 1.082 180 T CA 2.495 64.536 62.100 -0.098 0.000 1.173 180 T CB -0.861 67.737 68.868 -0.449 0.000 0.864 180 T HN 0.251 nan 8.240 nan 0.000 0.425 181 V N 1.363 121.378 119.914 0.169 0.000 2.317 181 V HA -0.201 3.918 4.120 -0.002 0.000 0.251 181 V C 2.509 178.645 176.094 0.070 0.000 1.065 181 V CA 1.692 64.119 62.300 0.211 0.000 1.049 181 V CB -0.739 31.197 31.823 0.189 0.000 0.651 181 V HN 0.425 nan 8.190 nan 0.000 0.450 182 L N -0.362 120.872 121.223 0.018 0.000 2.093 182 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 182 L C 2.301 179.110 176.870 -0.101 0.000 1.085 182 L CA 1.951 56.758 54.840 -0.055 0.000 0.755 182 L CB -0.612 41.416 42.059 -0.052 0.000 0.904 182 L HN 0.464 nan 8.230 nan 0.000 0.435 183 N N -0.975 117.696 118.700 -0.048 0.000 2.069 183 N HA -0.260 4.479 4.740 -0.002 0.000 0.191 183 N C 2.021 177.396 175.510 -0.225 0.000 1.031 183 N CA 1.631 54.644 53.050 -0.061 0.000 0.852 183 N CB -0.388 38.154 38.487 0.090 0.000 1.018 183 N HN 0.396 nan 8.380 nan 0.000 0.423 184 C N 0.719 119.762 119.300 -0.429 0.000 2.413 184 C HA -0.056 4.402 4.460 -0.002 0.000 0.276 184 C C 2.550 177.296 174.990 -0.406 0.000 1.236 184 C CA 0.546 59.007 59.018 -0.928 0.000 1.735 184 C CB -1.258 25.899 27.740 -0.972 0.000 2.031 184 C HN 0.486 nan 8.230 nan 0.000 0.474 185 L N 1.840 122.951 121.223 -0.185 0.000 1.971 185 L HA -0.153 4.186 4.340 -0.002 0.000 0.215 185 L C 2.782 179.667 176.870 0.026 0.000 1.072 185 L CA 2.774 57.602 54.840 -0.021 0.000 0.758 185 L CB -1.151 40.861 42.059 -0.078 0.000 0.889 185 L HN 0.479 nan 8.230 nan 0.000 0.433 186 R N -1.160 119.236 120.500 -0.174 0.000 2.094 186 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 186 R C 2.112 178.416 176.300 0.006 0.000 1.137 186 R CA 2.284 58.319 56.100 -0.108 0.000 0.943 186 R CB -0.737 29.446 30.300 -0.195 0.000 0.850 186 R HN 0.474 nan 8.270 nan 0.000 0.433 187 T N 0.852 115.299 114.554 -0.179 0.000 2.760 187 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 187 T C 1.570 176.102 174.700 -0.280 0.000 1.047 187 T CA 1.612 63.512 62.100 -0.333 0.000 1.139 187 T CB -0.053 68.544 68.868 -0.451 0.000 0.855 187 T HN 0.225 nan 8.240 nan 0.000 0.471 188 M N -0.866 118.623 119.600 -0.185 0.000 2.486 188 M HA 0.210 4.688 4.480 -0.002 0.000 0.264 188 M C 0.759 176.705 176.300 -0.590 0.000 1.125 188 M CA 1.186 56.260 55.300 -0.377 0.000 1.144 188 M CB -0.384 31.924 32.600 -0.486 0.000 1.353 188 M HN 0.365 nan 8.290 nan 0.000 0.466 189 Y N -2.818 117.592 120.300 0.183 0.000 2.666 189 Y HA 0.239 4.788 4.550 -0.002 0.000 0.260 189 Y C 0.312 176.140 175.900 -0.121 0.000 1.089 189 Y CA -0.565 57.554 58.100 0.031 0.000 1.246 189 Y CB 0.304 38.721 38.460 -0.073 0.000 1.353 189 Y HN -0.076 nan 8.280 nan 0.000 0.558 190 F N -0.023 119.969 119.950 0.071 0.000 2.908 190 F HA 0.466 4.992 4.527 -0.002 0.000 0.328 190 F C 0.612 176.410 175.800 -0.002 0.000 1.211 190 F CA -0.546 57.475 58.000 0.036 0.000 1.291 190 F CB -0.113 38.902 39.000 0.024 0.000 0.962 190 F HN -0.016 nan 8.300 nan 0.000 0.505 191 I N -1.621 119.020 120.570 0.119 0.000 3.486 191 I HA 0.082 4.251 4.170 -0.002 0.000 0.263 191 I C 0.140 176.301 176.117 0.074 0.000 1.088 191 I CA -0.066 61.281 61.300 0.078 0.000 1.548 191 I CB 0.548 38.573 38.000 0.042 0.000 1.776 191 I HN -0.301 nan 8.210 nan 0.000 0.397 192 L N 3.239 124.518 121.223 0.092 0.000 2.389 192 L HA 0.211 4.549 4.340 -0.002 0.000 0.265 192 L C 0.588 177.480 176.870 0.035 0.000 1.167 192 L CA -0.352 54.531 54.840 0.072 0.000 1.045 192 L CB -0.109 42.011 42.059 0.102 0.000 1.351 192 L HN 0.222 nan 8.230 nan 0.000 0.419 193 D N 3.138 123.551 120.400 0.023 0.000 2.230 193 D HA -0.214 4.425 4.640 -0.002 0.000 0.189 193 D C 1.658 177.971 176.300 0.021 0.000 1.006 193 D CA 2.235 56.242 54.000 0.013 0.000 0.853 193 D CB 0.283 41.093 40.800 0.016 0.000 0.959 193 D HN 0.690 nan 8.370 nan 0.000 0.449 194 G N -0.974 107.838 108.800 0.021 0.000 3.215 194 G HA2 0.071 4.030 3.960 -0.002 0.000 0.236 194 G HA3 0.071 4.030 3.960 -0.002 0.000 0.236 194 G C 0.513 175.417 174.900 0.008 0.000 1.029 194 G CA -0.221 44.891 45.100 0.020 0.000 0.909 194 G HN 0.121 nan 8.290 nan 0.000 0.543 195 Q N 0.142 119.943 119.800 0.002 0.000 2.333 195 Q HA 0.335 4.673 4.340 -0.002 0.000 0.266 195 Q C -0.874 175.107 176.000 -0.031 0.000 1.053 195 Q CA -0.791 55.003 55.803 -0.014 0.000 0.890 195 Q CB 1.639 30.369 28.738 -0.014 0.000 1.337 195 Q HN 0.073 nan 8.270 nan 0.000 0.474 196 D N 0.077 120.442 120.400 -0.058 0.000 2.414 196 D HA 0.005 4.644 4.640 -0.002 0.000 0.251 196 D C 1.043 177.253 176.300 -0.150 0.000 1.252 196 D CA -0.005 53.931 54.000 -0.108 0.000 0.999 196 D CB 0.865 41.594 40.800 -0.119 0.000 1.093 196 D HN 0.311 nan 8.370 nan 0.000 0.515 197 V N 0.761 120.506 119.914 -0.282 0.000 3.171 197 V HA -0.245 3.874 4.120 -0.002 0.000 0.273 197 V C 1.900 177.854 176.094 -0.232 0.000 1.187 197 V CA 1.659 63.723 62.300 -0.393 0.000 1.191 197 V CB -0.886 30.549 31.823 -0.646 0.000 0.808 197 V HN 0.430 nan 8.190 nan 0.000 0.549 198 E N -0.223 119.890 120.200 -0.145 0.000 2.086 198 E HA -0.133 4.215 4.350 -0.002 0.000 0.190 198 E C 2.141 178.707 176.600 -0.057 0.000 0.975 198 E CA 0.530 56.876 56.400 -0.090 0.000 0.813 198 E CB -0.073 29.591 29.700 -0.060 0.000 0.768 198 E HN 0.610 nan 8.360 nan 0.000 0.457 199 E N 0.470 120.644 120.200 -0.043 0.000 2.510 199 E HA -0.124 4.224 4.350 -0.002 0.000 0.202 199 E C -0.207 176.390 176.600 -0.005 0.000 1.072 199 E CA 0.543 56.932 56.400 -0.018 0.000 0.883 199 E CB 0.011 29.706 29.700 -0.008 0.000 0.818 199 E HN 0.123 nan 8.360 nan 0.000 0.548 200 N N -0.940 117.755 118.700 -0.008 0.000 3.129 200 N HA -0.012 4.727 4.740 -0.002 0.000 0.176 200 N C 0.514 176.036 175.510 0.020 0.000 1.187 200 N CA -0.170 52.889 53.050 0.015 0.000 2.362 200 N CB 0.143 38.658 38.487 0.046 0.000 1.270 200 N HN -0.076 nan 8.380 nan 0.000 0.730 201 R N 0.886 121.363 120.500 -0.037 0.000 2.153 201 R HA -0.231 4.107 4.340 -0.002 0.000 0.252 201 R C 1.867 178.149 176.300 -0.031 0.000 1.158 201 R CA 2.635 58.689 56.100 -0.077 0.000 0.975 201 R CB -0.142 30.076 30.300 -0.137 0.000 0.871 201 R HN 0.399 nan 8.270 nan 0.000 0.450 202 S N -0.029 115.652 115.700 -0.031 0.000 2.353 202 S HA -0.208 4.261 4.470 -0.002 0.000 0.222 202 S C 1.872 176.472 174.600 -0.000 0.000 1.035 202 S CA 1.445 59.625 58.200 -0.032 0.000 1.025 202 S CB -0.425 62.758 63.200 -0.029 0.000 0.902 202 S HN 0.424 nan 8.310 nan 0.000 0.440 203 E N 0.754 120.969 120.200 0.025 0.000 2.047 203 E HA 0.012 4.360 4.350 -0.002 0.000 0.191 203 E C 1.589 178.220 176.600 0.051 0.000 0.987 203 E CA 0.910 57.327 56.400 0.029 0.000 0.799 203 E CB -0.558 29.160 29.700 0.031 0.000 0.752 203 E HN 0.521 nan 8.360 nan 0.000 0.449 204 F N 1.157 121.076 119.950 -0.052 0.000 1.988 204 F HA -0.165 4.361 4.527 -0.002 0.000 0.296 204 F C 1.991 177.758 175.800 -0.055 0.000 1.178 204 F CA 1.953 59.921 58.000 -0.052 0.000 1.174 204 F CB -0.769 38.188 39.000 -0.071 0.000 0.963 204 F HN 0.010 nan 8.300 nan 0.000 0.489 205 I N 0.404 121.266 120.570 0.486 0.000 2.450 205 I HA -0.365 3.803 4.170 -0.002 0.000 0.260 205 I C 2.407 178.564 176.117 0.066 0.000 1.145 205 I CA 1.888 63.342 61.300 0.255 0.000 1.413 205 I CB -0.779 37.235 38.000 0.024 0.000 1.090 205 I HN 0.498 nan 8.210 nan 0.000 0.445 206 E N 0.558 120.768 120.200 0.016 0.000 2.051 206 E HA -0.190 4.159 4.350 -0.002 0.000 0.189 206 E C 2.289 178.868 176.600 -0.034 0.000 0.979 206 E CA 1.286 57.675 56.400 -0.018 0.000 0.803 206 E CB 0.067 29.752 29.700 -0.025 0.000 0.761 206 E HN 0.327 nan 8.360 nan 0.000 0.451 207 S N 0.483 116.132 115.700 -0.085 0.000 2.363 207 S HA -0.198 4.271 4.470 -0.002 0.000 0.218 207 S C 2.071 176.631 174.600 -0.067 0.000 1.035 207 S CA 1.438 59.569 58.200 -0.115 0.000 1.043 207 S CB -0.615 62.449 63.200 -0.226 0.000 0.986 207 S HN 0.362 nan 8.310 nan 0.000 0.423 208 L N 1.999 123.126 121.223 -0.160 0.000 1.991 208 L HA -0.145 4.194 4.340 -0.002 0.000 0.221 208 L C 2.180 179.151 176.870 0.168 0.000 1.079 208 L CA 2.085 56.952 54.840 0.044 0.000 0.778 208 L CB -1.075 41.018 42.059 0.057 0.000 0.893 208 L HN 0.491 nan 8.230 nan 0.000 0.437 209 L N -0.509 120.766 121.223 0.087 0.000 2.187 209 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 209 L C 2.344 179.220 176.870 0.011 0.000 1.100 209 L CA 1.562 56.433 54.840 0.053 0.000 0.765 209 L CB -0.683 41.400 42.059 0.039 0.000 0.904 209 L HN 0.527 nan 8.230 nan 0.000 0.437 210 N N -0.433 118.277 118.700 0.017 0.000 2.062 210 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 210 N C 1.655 177.155 175.510 -0.016 0.000 1.042 210 N CA 1.350 54.392 53.050 -0.014 0.000 0.845 210 N CB -0.316 38.164 38.487 -0.012 0.000 1.024 210 N HN 0.321 nan 8.380 nan 0.000 0.424 211 W N 1.420 122.631 121.300 -0.148 0.000 2.317 211 W HA -0.163 4.495 4.660 -0.003 0.000 0.318 211 W C 1.688 178.066 176.519 -0.236 0.000 1.227 211 W CA 1.316 58.551 57.345 -0.184 0.000 1.269 211 W CB -0.594 28.788 29.460 -0.131 0.000 1.155 211 W HN 0.082 nan 8.180 nan 0.000 0.484 212 I N 1.329 121.647 120.570 -0.420 0.000 2.335 212 I HA -0.306 3.863 4.170 -0.002 0.000 0.251 212 I C 1.252 177.046 176.117 -0.538 0.000 1.129 212 I CA 1.718 62.603 61.300 -0.691 0.000 1.402 212 I CB -1.317 36.511 38.000 -0.288 0.000 1.069 212 I HN 0.212 nan 8.210 nan 0.000 0.424 213 N N 0.161 118.656 118.700 -0.341 0.000 2.205 213 N HA 0.010 4.748 4.740 -0.002 0.000 0.201 213 N C 1.369 176.707 175.510 -0.288 0.000 1.128 213 N CA 0.064 52.952 53.050 -0.270 0.000 0.867 213 N CB 0.453 38.851 38.487 -0.148 0.000 0.996 213 N HN 0.194 nan 8.380 nan 0.000 0.503 214 R N 0.952 121.240 120.500 -0.353 0.000 2.466 214 R HA 0.184 4.523 4.340 -0.002 0.000 0.279 214 R C 1.356 177.354 176.300 -0.504 0.000 0.976 214 R CA 0.107 56.011 56.100 -0.327 0.000 1.081 214 R CB -0.045 30.120 30.300 -0.225 0.000 1.215 214 R HN 0.099 nan 8.270 nan 0.000 0.546 215 S N -1.375 113.906 115.700 -0.698 0.000 2.432 215 S HA 0.091 4.559 4.470 -0.002 0.000 0.203 215 S C 0.333 174.515 174.600 -0.697 0.000 0.987 215 S CA 0.216 57.774 58.200 -1.069 0.000 0.908 215 S CB -0.135 62.103 63.200 -1.603 0.000 0.883 215 S HN 0.349 nan 8.310 nan 0.000 0.577 216 D N -0.239 119.891 120.400 -0.449 0.000 2.433 216 D HA 0.448 5.087 4.640 -0.002 0.000 0.236 216 D C 1.092 177.308 176.300 -0.140 0.000 1.026 216 D CA -0.326 53.562 54.000 -0.187 0.000 0.884 216 D CB 1.367 42.158 40.800 -0.014 0.000 1.384 216 D HN 0.292 nan 8.370 nan 0.000 0.477 217 G N 0.468 109.224 108.800 -0.073 0.000 2.442 217 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 217 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 217 G C 0.618 175.500 174.900 -0.030 0.000 1.141 217 G CA 0.371 45.441 45.100 -0.049 0.000 0.763 217 G HN 0.622 nan 8.290 nan 0.000 0.554 218 E N 1.074 121.267 120.200 -0.012 0.000 2.534 218 E HA 0.048 4.397 4.350 -0.002 0.000 0.264 218 E C -2.314 174.287 176.600 0.001 0.000 0.981 218 E CA -0.865 55.537 56.400 0.004 0.000 0.948 218 E CB 0.439 30.143 29.700 0.006 0.000 0.934 218 E HN 0.131 nan 8.360 nan 0.000 0.459 219 P HA 0.027 nan 4.420 nan 0.000 0.287 219 P C -0.989 176.356 177.300 0.075 0.000 1.294 219 P CA -0.270 62.870 63.100 0.067 0.000 0.776 219 P CB 0.509 32.272 31.700 0.105 0.000 0.889 220 D N 3.024 123.476 120.400 0.087 0.000 2.382 220 D HA -0.045 4.594 4.640 -0.002 0.000 0.245 220 D C 0.952 177.316 176.300 0.105 0.000 1.120 220 D CA -0.293 53.756 54.000 0.081 0.000 0.890 220 D CB 1.161 42.006 40.800 0.075 0.000 1.201 220 D HN 0.492 nan 8.370 nan 0.000 0.433 221 E N 1.071 121.306 120.200 0.059 0.000 2.331 221 E HA -0.290 4.059 4.350 -0.002 0.000 0.199 221 E C 1.241 177.869 176.600 0.046 0.000 1.008 221 E CA 1.034 57.456 56.400 0.037 0.000 0.843 221 E CB -0.197 29.509 29.700 0.009 0.000 0.761 221 E HN 0.719 nan 8.360 nan 0.000 0.507 222 E N -0.255 119.991 120.200 0.077 0.000 2.371 222 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 222 E C 1.279 177.955 176.600 0.126 0.000 1.012 222 E CA 0.267 56.716 56.400 0.081 0.000 0.860 222 E CB 0.035 29.783 29.700 0.079 0.000 0.811 222 E HN 0.399 nan 8.360 nan 0.000 0.502 223 Y N -0.021 120.303 120.300 0.040 0.000 2.503 223 Y HA 0.174 4.723 4.550 -0.002 0.000 0.277 223 Y C 1.444 177.394 175.900 0.084 0.000 1.102 223 Y CA 0.371 58.504 58.100 0.056 0.000 1.261 223 Y CB 0.191 38.681 38.460 0.051 0.000 1.096 223 Y HN -0.017 nan 8.280 nan 0.000 0.546 224 I N 0.410 120.975 120.570 -0.008 0.000 2.113 224 I HA -0.319 3.850 4.170 -0.002 0.000 0.238 224 I C 2.075 178.239 176.117 0.078 0.000 1.070 224 I CA 1.974 63.277 61.300 0.004 0.000 1.332 224 I CB -0.545 37.472 38.000 0.029 0.000 1.044 224 I HN 0.188 nan 8.210 nan 0.000 0.402 225 E N 0.743 120.954 120.200 0.019 0.000 2.187 225 E HA -0.316 4.033 4.350 -0.002 0.000 0.199 225 E C 2.171 178.824 176.600 0.089 0.000 1.004 225 E CA 1.351 57.777 56.400 0.044 0.000 0.813 225 E CB -0.297 29.393 29.700 -0.016 0.000 0.736 225 E HN 0.627 nan 8.360 nan 0.000 0.468 226 Q N 0.341 120.125 119.800 -0.027 0.000 2.084 226 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 226 Q C 2.058 178.007 176.000 -0.086 0.000 0.978 226 Q CA 1.324 57.083 55.803 -0.074 0.000 0.844 226 Q CB -0.039 28.608 28.738 -0.150 0.000 0.898 226 Q HN 0.190 nan 8.270 nan 0.000 0.426 227 V N 0.506 120.335 119.914 -0.141 0.000 3.559 227 V HA -0.099 4.020 4.120 -0.002 0.000 0.272 227 V C 0.240 176.099 176.094 -0.392 0.000 1.235 227 V CA 1.100 63.257 62.300 -0.238 0.000 1.192 227 V CB -0.905 30.727 31.823 -0.318 0.000 0.930 227 V HN 0.238 nan 8.190 nan 0.000 0.492 228 F N -0.833 119.065 119.950 -0.087 0.000 2.859 228 F HA 0.170 4.696 4.527 -0.002 0.000 0.324 228 F C 1.780 177.539 175.800 -0.069 0.000 1.158 228 F CA 0.350 58.315 58.000 -0.058 0.000 1.147 228 F CB 0.319 39.295 39.000 -0.041 0.000 1.137 228 F HN 0.137 nan 8.300 nan 0.000 0.516 229 S N -1.542 114.176 115.700 0.030 0.000 2.503 229 S HA 0.182 4.651 4.470 -0.002 0.000 0.215 229 S C 0.457 175.028 174.600 -0.049 0.000 1.003 229 S CA 0.003 58.202 58.200 -0.003 0.000 0.910 229 S CB -0.126 63.063 63.200 -0.018 0.000 0.790 229 S HN -0.079 nan 8.310 nan 0.000 0.514 230 V N 2.874 122.732 119.914 -0.094 0.000 2.385 230 V HA 0.550 4.669 4.120 -0.002 0.000 0.269 230 V C 0.112 176.113 176.094 -0.154 0.000 1.043 230 V CA -0.398 61.827 62.300 -0.125 0.000 0.906 230 V CB 0.929 32.660 31.823 -0.154 0.000 0.995 230 V HN 0.241 nan 8.190 nan 0.000 0.467 231 K N 3.416 123.738 120.400 -0.129 0.000 2.380 231 K HA 0.355 4.674 4.320 -0.002 0.000 0.243 231 K C 1.214 177.725 176.600 -0.149 0.000 1.071 231 K CA -0.337 55.862 56.287 -0.146 0.000 0.942 231 K CB 0.564 33.009 32.500 -0.093 0.000 1.324 231 K HN 0.542 nan 8.250 nan 0.000 0.517 232 D N -0.661 119.656 120.400 -0.138 0.000 2.182 232 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 232 D C 0.766 177.019 176.300 -0.079 0.000 0.986 232 D CA 1.721 55.652 54.000 -0.115 0.000 0.847 232 D CB -0.186 40.563 40.800 -0.085 0.000 0.942 232 D HN 0.294 nan 8.370 nan 0.000 0.467 233 S N -0.421 115.240 115.700 -0.064 0.000 2.371 233 S HA -0.066 4.403 4.470 -0.002 0.000 0.221 233 S C 2.062 176.631 174.600 -0.053 0.000 1.036 233 S CA 1.206 59.377 58.200 -0.048 0.000 0.965 233 S CB -0.491 62.687 63.200 -0.037 0.000 0.845 233 S HN 0.360 nan 8.310 nan 0.000 0.475 234 T N 1.700 116.217 114.554 -0.062 0.000 2.714 234 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 234 T C 1.322 175.982 174.700 -0.068 0.000 1.036 234 T CA 1.654 63.715 62.100 -0.065 0.000 1.148 234 T CB -0.216 68.606 68.868 -0.077 0.000 0.856 234 T HN 0.518 nan 8.240 nan 0.000 0.462 235 A N -1.786 120.989 122.820 -0.076 0.000 2.709 235 A HA 0.589 4.908 4.320 -0.002 0.000 0.212 235 A C 1.481 179.027 177.584 -0.064 0.000 1.280 235 A CA 0.665 52.660 52.037 -0.070 0.000 1.034 235 A CB -0.045 18.904 19.000 -0.085 0.000 1.255 235 A HN 0.778 nan 8.150 nan 0.000 0.547 236 G N -0.093 108.666 108.800 -0.069 0.000 2.213 236 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.236 236 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.236 236 G C 0.104 174.954 174.900 -0.083 0.000 0.991 236 G CA 0.501 45.565 45.100 -0.059 0.000 0.629 236 G HN 0.643 nan 8.290 nan 0.000 0.517 237 K N 0.554 120.883 120.400 -0.118 0.000 2.259 237 K HA 0.618 4.937 4.320 -0.002 0.000 0.249 237 K C -0.120 176.310 176.600 -0.285 0.000 0.942 237 K CA -0.865 55.317 56.287 -0.175 0.000 0.816 237 K CB 2.043 34.464 32.500 -0.132 0.000 1.155 237 K HN 0.116 nan 8.250 nan 0.000 0.428 238 K N 0.880 121.001 120.400 -0.465 0.000 2.098 238 K HA 0.138 4.457 4.320 -0.002 0.000 0.257 238 K C 1.275 177.382 176.600 -0.821 0.000 0.999 238 K CA -0.585 55.309 56.287 -0.656 0.000 0.924 238 K CB 1.184 33.133 32.500 -0.919 0.000 1.028 238 K HN 0.246 nan 8.250 nan 0.000 0.466 239 V N 1.233 120.728 119.914 -0.697 0.000 2.277 239 V HA -0.337 3.782 4.120 -0.002 0.000 0.261 239 V C 1.538 177.133 176.094 -0.831 0.000 1.091 239 V CA 2.137 64.060 62.300 -0.628 0.000 1.090 239 V CB -0.935 30.614 31.823 -0.456 0.000 0.704 239 V HN 0.789 nan 8.190 nan 0.000 0.455 240 F N 0.174 119.610 119.950 -0.856 0.000 2.777 240 F HA 0.483 5.009 4.527 -0.002 0.000 0.291 240 F C 1.183 176.649 175.800 -0.556 0.000 1.187 240 F CA -0.346 56.883 58.000 -1.285 0.000 1.406 240 F CB -0.856 37.350 39.000 -1.322 0.000 0.982 240 F HN 0.190 nan 8.300 nan 0.000 0.509 241 E N -0.223 119.747 120.200 -0.383 0.000 2.601 241 E HA 0.142 4.490 4.350 -0.002 0.000 0.219 241 E C -0.242 176.380 176.600 0.037 0.000 0.964 241 E CA 0.021 56.393 56.400 -0.046 0.000 1.050 241 E CB 0.815 30.422 29.700 -0.155 0.000 1.068 241 E HN 0.245 nan 8.360 nan 0.000 0.496 242 T N 1.398 115.918 114.554 -0.056 0.000 2.797 242 T HA 0.044 4.393 4.350 -0.002 0.000 0.279 242 T C 1.043 175.809 174.700 0.109 0.000 0.991 242 T CA -0.603 61.541 62.100 0.073 0.000 0.979 242 T CB 1.763 70.663 68.868 0.053 0.000 0.943 242 T HN 0.108 nan 8.240 nan 0.000 0.444 243 Q N 1.802 121.716 119.800 0.191 0.000 2.217 243 Q HA -0.254 4.084 4.340 -0.002 0.000 0.209 243 Q C 0.891 176.975 176.000 0.140 0.000 0.988 243 Q CA 1.943 57.847 55.803 0.169 0.000 0.878 243 Q CB -0.816 28.066 28.738 0.240 0.000 0.909 243 Q HN 0.746 nan 8.270 nan 0.000 0.424 244 Y N -0.180 120.164 120.300 0.073 0.000 2.465 244 Y HA -0.163 4.385 4.550 -0.003 0.000 0.289 244 Y C 1.775 177.669 175.900 -0.011 0.000 1.150 244 Y CA 1.122 59.250 58.100 0.047 0.000 1.293 244 Y CB -0.367 38.102 38.460 0.015 0.000 0.977 244 Y HN 0.304 nan 8.280 nan 0.000 0.556 245 F N -1.587 118.304 119.950 -0.099 0.000 2.148 245 F HA -0.027 4.499 4.527 -0.002 0.000 0.285 245 F C 1.694 177.340 175.800 -0.258 0.000 1.092 245 F CA 0.735 58.538 58.000 -0.329 0.000 1.218 245 F CB -0.852 37.796 39.000 -0.587 0.000 1.059 245 F HN -0.065 nan 8.300 nan 0.000 0.490 246 W N 1.650 123.025 121.300 0.126 0.000 2.335 246 W HA -0.130 4.529 4.660 -0.003 0.000 0.311 246 W C 2.324 178.884 176.519 0.069 0.000 1.213 246 W CA 1.554 58.935 57.345 0.060 0.000 1.274 246 W CB -0.619 28.901 29.460 0.100 0.000 1.148 246 W HN -0.085 nan 8.180 nan 0.000 0.498 247 K N 0.225 120.823 120.400 0.330 0.000 2.360 247 K HA -0.172 4.147 4.320 -0.002 0.000 0.201 247 K C 1.875 178.560 176.600 0.142 0.000 1.046 247 K CA 1.126 57.572 56.287 0.266 0.000 0.940 247 K CB -0.451 32.086 32.500 0.061 0.000 0.748 247 K HN 0.344 nan 8.250 nan 0.000 0.465 248 L N 0.305 121.543 121.223 0.025 0.000 2.200 248 L HA -0.048 4.290 4.340 -0.002 0.000 0.200 248 L C 2.113 178.940 176.870 -0.072 0.000 1.072 248 L CA 0.439 55.265 54.840 -0.023 0.000 0.787 248 L CB -0.083 41.912 42.059 -0.107 0.000 0.957 248 L HN 0.063 nan 8.230 nan 0.000 0.459 249 L N 0.848 121.941 121.223 -0.217 0.000 2.079 249 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 249 L C 2.149 179.080 176.870 0.101 0.000 1.081 249 L CA 1.814 56.555 54.840 -0.165 0.000 0.752 249 L CB -0.996 40.842 42.059 -0.370 0.000 0.896 249 L HN 0.338 nan 8.230 nan 0.000 0.433 250 N N -0.921 117.875 118.700 0.160 0.000 2.331 250 N HA -0.146 4.593 4.740 -0.002 0.000 0.180 250 N C 1.742 177.299 175.510 0.078 0.000 1.019 250 N CA 0.962 54.084 53.050 0.121 0.000 0.881 250 N CB -0.033 38.487 38.487 0.054 0.000 0.972 250 N HN 0.597 nan 8.380 nan 0.000 0.435 251 Q N 0.554 120.408 119.800 0.090 0.000 2.123 251 Q HA 0.068 4.407 4.340 -0.002 0.000 0.199 251 Q C 2.126 178.160 176.000 0.057 0.000 0.966 251 Q CA 0.617 56.460 55.803 0.066 0.000 0.845 251 Q CB 0.077 28.852 28.738 0.062 0.000 0.907 251 Q HN 0.333 nan 8.270 nan 0.000 0.439 252 L N -0.122 121.134 121.223 0.054 0.000 2.201 252 L HA -0.130 4.208 4.340 -0.002 0.000 0.212 252 L C 2.056 178.972 176.870 0.076 0.000 1.105 252 L CA 0.553 55.426 54.840 0.056 0.000 0.775 252 L CB -0.050 42.034 42.059 0.041 0.000 0.913 252 L HN 0.092 nan 8.230 nan 0.000 0.440 253 V N -0.519 119.435 119.914 0.067 0.000 2.951 253 V HA -0.150 3.969 4.120 -0.002 0.000 0.255 253 V C 2.141 178.273 176.094 0.063 0.000 1.088 253 V CA 0.929 63.241 62.300 0.020 0.000 1.109 253 V CB 0.001 31.747 31.823 -0.127 0.000 0.724 253 V HN 0.341 nan 8.190 nan 0.000 0.471 254 L N -0.476 120.794 121.223 0.078 0.000 2.162 254 L HA 0.032 4.370 4.340 -0.002 0.000 0.205 254 L C 2.503 179.471 176.870 0.163 0.000 1.086 254 L CA 1.086 56.018 54.840 0.153 0.000 0.778 254 L CB -0.399 41.694 42.059 0.057 0.000 0.928 254 L HN 0.179 nan 8.230 nan 0.000 0.446 255 R N 0.400 120.963 120.500 0.105 0.000 2.323 255 R HA 0.073 4.412 4.340 -0.002 0.000 0.198 255 R C 1.157 177.514 176.300 0.095 0.000 0.988 255 R CA 0.672 56.816 56.100 0.073 0.000 1.041 255 R CB -0.055 30.264 30.300 0.032 0.000 0.926 255 R HN 0.469 nan 8.270 nan 0.000 0.476 256 G N 1.538 110.432 108.800 0.157 0.000 2.143 256 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.248 256 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.248 256 G C 0.301 175.282 174.900 0.136 0.000 0.991 256 G CA -0.097 45.113 45.100 0.184 0.000 0.689 256 G HN 0.306 nan 8.290 nan 0.000 0.522 257 L N 0.708 121.992 121.223 0.102 0.000 2.955 257 L HA 0.322 4.661 4.340 -0.002 0.000 0.238 257 L C 2.281 179.203 176.870 0.086 0.000 1.359 257 L CA -0.527 54.356 54.840 0.072 0.000 1.214 257 L CB -0.384 41.703 42.059 0.047 0.000 1.600 257 L HN 0.211 nan 8.230 nan 0.000 0.442 258 L N -0.297 120.997 121.223 0.118 0.000 2.079 258 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 258 L C 2.830 179.761 176.870 0.102 0.000 1.081 258 L CA 1.659 56.578 54.840 0.133 0.000 0.752 258 L CB -0.689 41.478 42.059 0.180 0.000 0.896 258 L HN 0.660 nan 8.230 nan 0.000 0.433 259 S N -0.151 115.596 115.700 0.079 0.000 2.374 259 S HA -0.299 4.170 4.470 -0.002 0.000 0.227 259 S C 1.891 176.517 174.600 0.043 0.000 1.037 259 S CA 1.570 59.804 58.200 0.057 0.000 1.024 259 S CB -0.482 62.741 63.200 0.039 0.000 0.861 259 S HN 0.544 nan 8.310 nan 0.000 0.456 260 Q N 1.190 121.012 119.800 0.036 0.000 2.163 260 Q HA 0.326 4.665 4.340 -0.002 0.000 0.198 260 Q C 2.626 178.641 176.000 0.025 0.000 0.954 260 Q CA 0.853 56.667 55.803 0.019 0.000 0.851 260 Q CB -0.539 28.206 28.738 0.010 0.000 0.928 260 Q HN 0.697 nan 8.270 nan 0.000 0.459 261 A N 1.318 124.167 122.820 0.049 0.000 1.927 261 A HA -0.229 4.089 4.320 -0.002 0.000 0.220 261 A C 2.047 179.663 177.584 0.053 0.000 1.185 261 A CA 1.450 53.523 52.037 0.060 0.000 0.639 261 A CB -0.743 18.329 19.000 0.119 0.000 0.820 261 A HN 0.344 nan 8.150 nan 0.000 0.451 262 I N -0.780 119.830 120.570 0.067 0.000 2.286 262 I HA -0.139 4.029 4.170 -0.002 0.000 0.245 262 I C 2.718 178.855 176.117 0.033 0.000 1.104 262 I CA 0.922 62.256 61.300 0.057 0.000 1.397 262 I CB -0.802 37.239 38.000 0.068 0.000 1.072 262 I HN 0.406 nan 8.210 nan 0.000 0.417 263 G N 0.459 109.272 108.800 0.021 0.000 2.469 263 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 263 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 263 G C 1.677 176.584 174.900 0.012 0.000 1.136 263 G CA 1.071 46.172 45.100 0.002 0.000 0.759 263 G HN 0.409 nan 8.290 nan 0.000 0.562 264 C N 0.286 119.604 119.300 0.031 0.000 2.435 264 C HA 0.113 4.571 4.460 -0.002 0.000 0.279 264 C C 2.832 177.956 174.990 0.224 0.000 1.321 264 C CA 0.317 59.417 59.018 0.137 0.000 1.752 264 C CB -0.930 26.826 27.740 0.028 0.000 1.959 264 C HN 0.481 nan 8.230 nan 0.000 0.500 265 I N 0.930 121.558 120.570 0.096 0.000 2.202 265 I HA -0.172 3.996 4.170 -0.002 0.000 0.242 265 I C 2.403 178.564 176.117 0.073 0.000 1.091 265 I CA 1.483 62.827 61.300 0.073 0.000 1.368 265 I CB -0.764 37.215 38.000 -0.035 0.000 1.058 265 I HN 0.377 nan 8.210 nan 0.000 0.410 266 E N 0.781 121.014 120.200 0.056 0.000 2.396 266 E HA -0.188 4.160 4.350 -0.002 0.000 0.200 266 E C 2.093 178.738 176.600 0.074 0.000 1.023 266 E CA 0.456 56.886 56.400 0.050 0.000 0.857 266 E CB -0.040 29.679 29.700 0.032 0.000 0.775 266 E HN 0.375 nan 8.360 nan 0.000 0.525 267 R N 0.228 120.808 120.500 0.132 0.000 2.115 267 R HA -0.026 4.313 4.340 -0.002 0.000 0.226 267 R C 1.892 178.314 176.300 0.204 0.000 1.100 267 R CA 1.132 57.336 56.100 0.174 0.000 0.980 267 R CB -0.007 30.499 30.300 0.344 0.000 0.875 267 R HN 0.195 nan 8.270 nan 0.000 0.445 268 S N 0.036 115.851 115.700 0.192 0.000 3.697 268 S HA -0.010 4.459 4.470 -0.002 0.000 0.184 268 S C 1.246 175.894 174.600 0.080 0.000 1.045 268 S CA -0.001 58.323 58.200 0.205 0.000 1.330 268 S CB -0.304 63.127 63.200 0.385 0.000 1.393 268 S HN 0.158 nan 8.310 nan 0.000 0.855 269 D N 2.006 122.268 120.400 -0.230 0.000 2.203 269 D HA -0.183 4.456 4.640 -0.002 0.000 0.199 269 D C 1.823 178.015 176.300 -0.181 0.000 0.997 269 D CA 1.338 55.010 54.000 -0.546 0.000 0.863 269 D CB -0.747 39.026 40.800 -1.712 0.000 0.928 269 D HN 0.310 nan 8.370 nan 0.000 0.458 270 L N 0.905 122.056 121.223 -0.120 0.000 2.085 270 L HA -0.295 4.044 4.340 -0.002 0.000 0.247 270 L C 2.541 179.524 176.870 0.187 0.000 1.096 270 L CA 2.105 56.949 54.840 0.006 0.000 0.845 270 L CB -1.150 40.913 42.059 0.006 0.000 0.930 270 L HN 0.131 nan 8.230 nan 0.000 0.436 271 L N -0.833 120.501 121.223 0.185 0.000 2.127 271 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 271 L C -0.850 176.075 176.870 0.093 0.000 1.089 271 L CA 0.699 55.663 54.840 0.207 0.000 0.757 271 L CB -1.900 40.234 42.059 0.125 0.000 0.899 271 L HN 0.422 nan 8.230 nan 0.000 0.434 272 P HA -0.057 nan 4.420 nan 0.000 0.331 272 P C 0.775 178.138 177.300 0.105 0.000 1.426 272 P CA -0.296 62.856 63.100 0.087 0.000 0.880 272 P CB -0.036 31.742 31.700 0.129 0.000 2.175 273 Y N -0.047 120.263 120.300 0.018 0.000 1.971 273 Y HA -0.389 4.160 4.550 -0.002 0.000 0.181 273 Y C 2.168 178.068 175.900 0.000 0.000 1.167 273 Y CA 1.990 60.108 58.100 0.030 0.000 0.869 273 Y CB -1.515 36.982 38.460 0.061 0.000 0.693 273 Y HN -0.036 nan 8.280 nan 0.000 0.587 274 L N -0.840 120.442 121.223 0.099 0.000 1.976 274 L HA -0.400 3.939 4.340 -0.002 0.000 0.223 274 L C 2.761 179.645 176.870 0.023 0.000 1.081 274 L CA 2.151 57.035 54.840 0.074 0.000 0.784 274 L CB -1.227 40.951 42.059 0.197 0.000 0.896 274 L HN 0.463 nan 8.230 nan 0.000 0.438 275 S N -0.859 114.843 115.700 0.004 0.000 2.423 275 S HA -0.207 4.262 4.470 -0.002 0.000 0.238 275 S C 1.169 175.593 174.600 -0.293 0.000 1.028 275 S CA 1.850 59.781 58.200 -0.449 0.000 1.000 275 S CB -0.294 62.524 63.200 -0.637 0.000 0.797 275 S HN 0.449 nan 8.310 nan 0.000 0.487 276 D N -0.742 119.540 120.400 -0.196 0.000 2.440 276 D HA 0.224 4.862 4.640 -0.002 0.000 0.216 276 D C 0.797 176.967 176.300 -0.217 0.000 1.150 276 D CA 0.193 54.085 54.000 -0.179 0.000 0.832 276 D CB 0.803 41.525 40.800 -0.130 0.000 0.992 276 D HN 0.383 nan 8.370 nan 0.000 0.502 277 T N -0.916 113.485 114.554 -0.255 0.000 3.232 277 T HA 0.105 4.454 4.350 -0.002 0.000 0.259 277 T C 0.507 175.129 174.700 -0.130 0.000 0.987 277 T CA 0.058 61.987 62.100 -0.284 0.000 1.096 277 T CB 0.952 69.452 68.868 -0.612 0.000 1.131 277 T HN 0.150 nan 8.240 nan 0.000 0.445 278 C N 2.217 121.478 119.300 -0.064 0.000 2.431 278 C HA 0.833 5.292 4.460 -0.002 0.000 0.321 278 C C 1.750 176.788 174.990 0.080 0.000 1.202 278 C CA -0.418 58.614 59.018 0.024 0.000 1.398 278 C CB 0.271 28.056 27.740 0.075 0.000 2.047 278 C HN 0.634 nan 8.230 nan 0.000 0.465 279 A N 4.011 126.872 122.820 0.069 0.000 1.877 279 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 279 A C 1.867 179.550 177.584 0.164 0.000 1.186 279 A CA 2.434 54.534 52.037 0.104 0.000 0.620 279 A CB -0.720 18.317 19.000 0.061 0.000 0.822 279 A HN 1.007 nan 8.150 nan 0.000 0.443 280 V N -0.080 119.921 119.914 0.145 0.000 2.427 280 V HA -0.194 3.924 4.120 -0.002 0.000 0.248 280 V C 2.681 178.924 176.094 0.249 0.000 1.051 280 V CA 2.203 64.613 62.300 0.184 0.000 1.048 280 V CB -0.962 30.960 31.823 0.165 0.000 0.666 280 V HN 0.518 nan 8.190 nan 0.000 0.456 281 S N 0.152 116.009 115.700 0.261 0.000 2.355 281 S HA -0.154 4.315 4.470 -0.002 0.000 0.222 281 S C 1.786 176.446 174.600 0.100 0.000 1.031 281 S CA 1.720 60.054 58.200 0.224 0.000 0.993 281 S CB -0.476 62.863 63.200 0.231 0.000 0.859 281 S HN 0.649 nan 8.310 nan 0.000 0.453 282 F N 2.519 122.478 119.950 0.015 0.000 2.269 282 F HA -0.115 4.411 4.527 -0.002 0.000 0.301 282 F C 1.775 177.567 175.800 -0.014 0.000 1.082 282 F CA 1.163 59.154 58.000 -0.015 0.000 1.360 282 F CB -0.231 38.758 39.000 -0.019 0.000 1.041 282 F HN 0.103 nan 8.300 nan 0.000 0.512 283 D N 0.543 120.895 120.400 -0.080 0.000 2.107 283 D HA -0.080 4.559 4.640 -0.002 0.000 0.204 283 D C 2.425 178.608 176.300 -0.196 0.000 0.978 283 D CA 1.454 55.355 54.000 -0.166 0.000 0.852 283 D CB -0.539 40.284 40.800 0.039 0.000 1.008 283 D HN 0.329 nan 8.370 nan 0.000 0.458 284 A N 0.799 123.553 122.820 -0.110 0.000 2.032 284 A HA -0.159 4.160 4.320 -0.002 0.000 0.221 284 A C 2.420 179.864 177.584 -0.234 0.000 1.165 284 A CA 1.272 53.209 52.037 -0.165 0.000 0.645 284 A CB -0.586 18.267 19.000 -0.245 0.000 0.807 284 A HN 0.185 nan 8.150 nan 0.000 0.453 285 V N -0.850 118.903 119.914 -0.270 0.000 2.788 285 V HA -0.095 4.024 4.120 -0.002 0.000 0.251 285 V C 2.521 178.477 176.094 -0.231 0.000 1.068 285 V CA 1.893 64.057 62.300 -0.226 0.000 1.090 285 V CB -0.158 31.536 31.823 -0.215 0.000 0.710 285 V HN 0.541 nan 8.190 nan 0.000 0.467 286 S N 0.159 115.642 115.700 -0.362 0.000 2.406 286 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 286 S C 1.548 176.041 174.600 -0.178 0.000 1.030 286 S CA 0.990 58.982 58.200 -0.347 0.000 0.958 286 S CB -0.201 62.635 63.200 -0.606 0.000 0.811 286 S HN 0.600 nan 8.310 nan 0.000 0.489 287 D N 1.593 121.898 120.400 -0.157 0.000 2.347 287 D HA 0.009 4.648 4.640 -0.002 0.000 0.215 287 D C 1.995 178.257 176.300 -0.064 0.000 0.976 287 D CA 0.785 54.731 54.000 -0.091 0.000 0.884 287 D CB -0.187 40.562 40.800 -0.085 0.000 0.915 287 D HN 0.513 nan 8.370 nan 0.000 0.526 288 S N 0.170 115.839 115.700 -0.052 0.000 2.387 288 S HA 0.029 4.498 4.470 -0.002 0.000 0.221 288 S C 2.111 176.757 174.600 0.078 0.000 1.041 288 S CA -0.067 58.138 58.200 0.007 0.000 0.959 288 S CB -0.461 62.789 63.200 0.083 0.000 0.843 288 S HN 0.146 nan 8.310 nan 0.000 0.488 289 I N 2.070 122.675 120.570 0.058 0.000 2.567 289 I HA -0.100 4.069 4.170 -0.002 0.000 0.257 289 I C 2.731 178.892 176.117 0.074 0.000 1.184 289 I CA 1.526 62.870 61.300 0.074 0.000 1.451 289 I CB -0.251 37.758 38.000 0.015 0.000 1.089 289 I HN 0.462 nan 8.210 nan 0.000 0.441 290 E N 0.829 121.057 120.200 0.046 0.000 2.340 290 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 290 E C 2.245 178.906 176.600 0.102 0.000 0.996 290 E CA 0.176 56.610 56.400 0.058 0.000 0.869 290 E CB 0.332 30.045 29.700 0.021 0.000 0.835 290 E HN 0.463 nan 8.360 nan 0.000 0.493 291 L N 0.415 121.701 121.223 0.106 0.000 2.209 291 L HA -0.004 4.334 4.340 -0.002 0.000 0.207 291 L C 2.216 179.322 176.870 0.393 0.000 1.094 291 L CA 0.318 55.261 54.840 0.172 0.000 0.790 291 L CB 0.012 42.056 42.059 -0.026 0.000 0.932 291 L HN 0.216 nan 8.230 nan 0.000 0.447 292 L N -0.326 121.079 121.223 0.303 0.000 2.093 292 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 292 L C 2.491 179.534 176.870 0.288 0.000 1.085 292 L CA 1.255 56.303 54.840 0.348 0.000 0.755 292 L CB -0.340 41.871 42.059 0.252 0.000 0.904 292 L HN 0.186 nan 8.230 nan 0.000 0.435 293 K N 0.158 120.685 120.400 0.212 0.000 2.160 293 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 293 K C 0.934 177.631 176.600 0.163 0.000 1.047 293 K CA 1.237 57.619 56.287 0.157 0.000 0.930 293 K CB -0.076 32.493 32.500 0.116 0.000 0.720 293 K HN 0.490 nan 8.250 nan 0.000 0.450 294 Q N 0.068 120.002 119.800 0.223 0.000 2.647 294 Q HA 0.075 4.413 4.340 -0.002 0.000 0.400 294 Q C -1.117 174.994 176.000 0.185 0.000 0.959 294 Q CA -0.643 55.273 55.803 0.187 0.000 1.079 294 Q CB 0.088 28.937 28.738 0.184 0.000 1.351 294 Q HN 0.095 nan 8.270 nan 0.000 0.411 295 Y N 2.277 122.531 120.300 -0.076 0.000 2.436 295 Y HA 0.342 4.891 4.550 -0.002 0.000 0.336 295 Y C -2.463 173.211 175.900 -0.377 0.000 1.049 295 Y CA -2.863 54.934 58.100 -0.504 0.000 1.294 295 Y CB 0.650 38.861 38.460 -0.415 0.000 1.179 295 Y HN 0.252 nan 8.280 nan 0.000 0.520 296 P HA 0.015 nan 4.420 nan 0.000 0.258 296 P C -0.549 176.350 177.300 -0.668 0.000 1.172 296 P CA 0.672 63.539 63.100 -0.389 0.000 0.762 296 P CB 0.392 32.034 31.700 -0.097 0.000 0.764 297 K N 1.780 121.925 120.400 -0.425 0.000 2.477 297 K HA 0.108 4.426 4.320 -0.002 0.000 0.208 297 K C -0.078 176.399 176.600 -0.205 0.000 1.117 297 K CA 0.053 56.110 56.287 -0.383 0.000 1.039 297 K CB 0.834 33.137 32.500 -0.328 0.000 0.937 297 K HN 0.310 nan 8.250 nan 0.000 0.570 298 D N 0.016 120.327 120.400 -0.149 0.000 2.753 298 D HA 0.007 4.646 4.640 -0.002 0.000 0.291 298 D C 0.258 176.521 176.300 -0.062 0.000 1.075 298 D CA 0.327 54.275 54.000 -0.087 0.000 0.946 298 D CB 0.262 41.026 40.800 -0.060 0.000 1.376 298 D HN -0.149 nan 8.370 nan 0.000 0.482 299 S N -0.146 115.526 115.700 -0.048 0.000 2.508 299 S HA 0.320 4.788 4.470 -0.002 0.000 0.284 299 S C 1.075 175.678 174.600 0.004 0.000 1.192 299 S CA -0.407 57.785 58.200 -0.014 0.000 1.070 299 S CB 1.324 64.529 63.200 0.007 0.000 1.004 299 S HN -0.061 nan 8.310 nan 0.000 0.493 300 S N 2.873 118.579 115.700 0.010 0.000 2.395 300 S HA -0.036 4.433 4.470 -0.002 0.000 0.225 300 S C 1.992 176.656 174.600 0.108 0.000 1.027 300 S CA 0.857 59.077 58.200 0.033 0.000 0.965 300 S CB -0.133 63.064 63.200 -0.003 0.000 0.812 300 S HN 0.723 nan 8.310 nan 0.000 0.482 301 S N 1.473 117.220 115.700 0.078 0.000 2.406 301 S HA -0.067 4.402 4.470 -0.002 0.000 0.228 301 S C 2.020 176.687 174.600 0.110 0.000 1.020 301 S CA 1.211 59.461 58.200 0.084 0.000 0.965 301 S CB -0.570 62.662 63.200 0.053 0.000 0.798 301 S HN 0.542 nan 8.310 nan 0.000 0.488 302 T N 1.918 116.538 114.554 0.110 0.000 2.788 302 T HA -0.062 4.287 4.350 -0.002 0.000 0.268 302 T C 1.390 176.214 174.700 0.207 0.000 1.044 302 T CA 1.044 63.221 62.100 0.128 0.000 1.139 302 T CB -0.401 68.519 68.868 0.086 0.000 0.867 302 T HN 0.419 nan 8.240 nan 0.000 0.454 303 F N 2.427 122.425 119.950 0.079 0.000 2.102 303 F HA -0.080 4.446 4.527 -0.002 0.000 0.298 303 F C 2.334 178.274 175.800 0.232 0.000 1.105 303 F CA 1.175 59.264 58.000 0.150 0.000 1.239 303 F CB -0.240 38.799 39.000 0.065 0.000 0.991 303 F HN -0.046 nan 8.300 nan 0.000 0.474 304 R N 0.465 121.045 120.500 0.133 0.000 2.094 304 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 304 R C 2.126 178.417 176.300 -0.014 0.000 1.137 304 R CA 2.107 58.218 56.100 0.019 0.000 0.943 304 R CB -0.835 29.512 30.300 0.078 0.000 0.850 304 R HN 0.419 nan 8.270 nan 0.000 0.433 305 E N -0.409 119.821 120.200 0.050 0.000 2.160 305 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 305 E C 1.690 178.319 176.600 0.049 0.000 0.991 305 E CA 1.155 57.581 56.400 0.045 0.000 0.810 305 E CB -0.185 29.558 29.700 0.071 0.000 0.742 305 E HN 0.418 nan 8.360 nan 0.000 0.466 306 W N 2.226 123.458 121.300 -0.112 0.000 2.380 306 W HA -0.159 4.499 4.660 -0.003 0.000 0.317 306 W C 2.340 178.744 176.519 -0.192 0.000 1.196 306 W CA 1.620 58.897 57.345 -0.114 0.000 1.307 306 W CB -0.106 29.317 29.460 -0.061 0.000 1.157 306 W HN -0.178 nan 8.180 nan 0.000 0.483 307 K N 0.207 120.520 120.400 -0.144 0.000 2.152 307 K HA -0.282 4.037 4.320 -0.002 0.000 0.206 307 K C 1.912 178.365 176.600 -0.244 0.000 1.048 307 K CA 1.856 57.975 56.287 -0.280 0.000 0.933 307 K CB -0.594 31.711 32.500 -0.324 0.000 0.721 307 K HN 0.321 nan 8.250 nan 0.000 0.447 308 N N 0.061 118.658 118.700 -0.172 0.000 2.043 308 N HA -0.166 4.573 4.740 -0.002 0.000 0.193 308 N C 1.783 177.201 175.510 -0.153 0.000 1.037 308 N CA 1.387 54.364 53.050 -0.122 0.000 0.851 308 N CB 0.007 38.452 38.487 -0.070 0.000 1.027 308 N HN 0.101 nan 8.380 nan 0.000 0.422 309 L N 0.058 121.163 121.223 -0.197 0.000 2.027 309 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 309 L C 2.313 179.018 176.870 -0.276 0.000 1.074 309 L CA 0.709 55.425 54.840 -0.206 0.000 0.745 309 L CB -0.790 41.144 42.059 -0.209 0.000 0.898 309 L HN 0.107 nan 8.230 nan 0.000 0.433 310 V N 0.604 120.246 119.914 -0.455 0.000 2.282 310 V HA -0.311 3.807 4.120 -0.002 0.000 0.249 310 V C 2.516 178.447 176.094 -0.271 0.000 1.057 310 V CA 1.841 63.855 62.300 -0.476 0.000 1.032 310 V CB -0.549 30.822 31.823 -0.753 0.000 0.645 310 V HN 0.359 nan 8.190 nan 0.000 0.447 311 L N -0.336 120.758 121.223 -0.214 0.000 2.141 311 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 311 L C 2.559 179.378 176.870 -0.085 0.000 1.094 311 L CA 1.645 56.414 54.840 -0.119 0.000 0.763 311 L CB -0.453 41.556 42.059 -0.085 0.000 0.908 311 L HN 0.307 nan 8.230 nan 0.000 0.437 312 K N 0.625 120.968 120.400 -0.095 0.000 2.155 312 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 312 K C 1.964 178.535 176.600 -0.049 0.000 1.052 312 K CA 1.121 57.371 56.287 -0.061 0.000 0.948 312 K CB -0.165 32.298 32.500 -0.062 0.000 0.728 312 K HN 0.179 nan 8.250 nan 0.000 0.448 313 L N 0.384 121.561 121.223 -0.078 0.000 2.005 313 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 313 L C 1.987 178.859 176.870 0.003 0.000 1.072 313 L CA 1.877 56.686 54.840 -0.052 0.000 0.744 313 L CB -0.510 41.485 42.059 -0.107 0.000 0.895 313 L HN 0.408 nan 8.230 nan 0.000 0.433 314 S N -1.427 114.258 115.700 -0.025 0.000 2.474 314 S HA -0.242 4.227 4.470 -0.002 0.000 0.235 314 S C 1.803 176.438 174.600 0.058 0.000 0.997 314 S CA 1.133 59.354 58.200 0.035 0.000 0.949 314 S CB -0.302 62.885 63.200 -0.022 0.000 0.766 314 S HN 0.618 nan 8.310 nan 0.000 0.517 315 Q N 1.156 120.967 119.800 0.019 0.000 2.062 315 Q HA 0.064 4.402 4.340 -0.002 0.000 0.196 315 Q C 2.318 178.328 176.000 0.017 0.000 0.967 315 Q CA 1.047 56.856 55.803 0.009 0.000 0.832 315 Q CB -0.492 28.242 28.738 -0.008 0.000 0.899 315 Q HN 0.650 nan 8.270 nan 0.000 0.442 316 A N 0.891 123.729 122.820 0.030 0.000 1.841 316 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 316 A C 1.881 179.496 177.584 0.052 0.000 1.199 316 A CA 1.529 53.586 52.037 0.034 0.000 0.621 316 A CB -1.336 17.689 19.000 0.043 0.000 0.835 316 A HN 0.601 nan 8.150 nan 0.000 0.445 317 F N 1.444 121.377 119.950 -0.029 0.000 2.154 317 F HA -0.142 4.384 4.527 -0.002 0.000 0.301 317 F C 2.245 178.031 175.800 -0.022 0.000 1.087 317 F CA 1.525 59.511 58.000 -0.022 0.000 1.274 317 F CB -0.687 38.299 39.000 -0.024 0.000 1.009 317 F HN 0.189 nan 8.300 nan 0.000 0.485 318 G N -1.327 107.441 108.800 -0.053 0.000 2.432 318 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 318 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 318 G C 1.122 175.920 174.900 -0.170 0.000 1.135 318 G CA 0.870 45.892 45.100 -0.130 0.000 0.767 318 G HN 0.491 nan 8.290 nan 0.000 0.550 319 S N -0.975 114.647 115.700 -0.129 0.000 2.581 319 S HA 0.614 5.083 4.470 -0.002 0.000 0.245 319 S C 0.039 174.572 174.600 -0.113 0.000 1.115 319 S CA -0.250 57.886 58.200 -0.107 0.000 1.093 319 S CB 0.752 63.915 63.200 -0.061 0.000 0.853 319 S HN 0.168 nan 8.310 nan 0.000 0.479 320 S N 0.729 116.325 115.700 -0.173 0.000 2.745 320 S HA 0.854 5.323 4.470 -0.002 0.000 0.306 320 S C -0.226 174.277 174.600 -0.161 0.000 1.137 320 S CA -0.412 57.706 58.200 -0.137 0.000 0.900 320 S CB 1.375 64.512 63.200 -0.105 0.000 1.176 320 S HN 0.768 nan 8.310 nan 0.000 0.520 321 A N 1.073 123.832 122.820 -0.102 0.000 2.388 321 A HA 0.606 4.925 4.320 -0.002 0.000 0.257 321 A C -0.195 177.338 177.584 -0.086 0.000 1.095 321 A CA -0.005 51.982 52.037 -0.083 0.000 0.791 321 A CB 0.111 19.085 19.000 -0.043 0.000 1.029 321 A HN 0.625 nan 8.150 nan 0.000 0.489 322 T N 1.470 115.980 114.554 -0.072 0.000 2.881 322 T HA 0.356 4.704 4.350 -0.002 0.000 0.291 322 T C -0.537 174.166 174.700 0.005 0.000 0.990 322 T CA -0.336 61.745 62.100 -0.032 0.000 0.976 322 T CB 1.091 69.921 68.868 -0.063 0.000 0.970 322 T HN 0.623 nan 8.240 nan 0.000 0.438 323 D N 2.299 122.717 120.400 0.030 0.000 2.402 323 D HA 0.197 4.836 4.640 -0.002 0.000 0.216 323 D C 0.888 177.216 176.300 0.047 0.000 1.128 323 D CA 0.073 54.088 54.000 0.026 0.000 0.833 323 D CB 0.495 41.300 40.800 0.008 0.000 0.971 323 D HN 0.636 nan 8.370 nan 0.000 0.503 324 I N -1.980 118.644 120.570 0.089 0.000 2.924 324 I HA 0.404 4.573 4.170 -0.002 0.000 0.316 324 I C 0.526 176.738 176.117 0.159 0.000 1.014 324 I CA -0.855 60.537 61.300 0.153 0.000 1.106 324 I CB 1.073 39.211 38.000 0.230 0.000 1.311 324 I HN -0.369 nan 8.210 nan 0.000 0.502 325 S N 2.042 117.869 115.700 0.213 0.000 2.558 325 S HA -0.025 4.443 4.470 -0.002 0.000 0.297 325 S C 1.279 175.946 174.600 0.113 0.000 1.283 325 S CA 0.342 58.639 58.200 0.162 0.000 1.044 325 S CB 0.573 63.889 63.200 0.193 0.000 0.789 325 S HN 0.976 nan 8.310 nan 0.000 0.500 326 G N 0.582 109.422 108.800 0.068 0.000 2.448 326 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.218 326 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.218 326 G C 1.108 176.012 174.900 0.007 0.000 1.135 326 G CA 0.492 45.610 45.100 0.029 0.000 0.784 326 G HN 0.788 nan 8.290 nan 0.000 0.543 327 E N -0.423 119.789 120.200 0.020 0.000 2.122 327 E HA 0.005 4.354 4.350 -0.002 0.000 0.190 327 E C 2.261 178.848 176.600 -0.021 0.000 0.977 327 E CA 0.191 56.565 56.400 -0.043 0.000 0.820 327 E CB -0.061 29.651 29.700 0.020 0.000 0.770 327 E HN 0.309 nan 8.360 nan 0.000 0.462 328 L N 1.357 122.672 121.223 0.152 0.000 2.217 328 L HA -0.057 4.281 4.340 -0.002 0.000 0.211 328 L C 2.341 179.300 176.870 0.148 0.000 1.107 328 L CA 1.410 56.410 54.840 0.267 0.000 0.783 328 L CB -0.303 41.951 42.059 0.325 0.000 0.919 328 L HN -0.007 nan 8.230 nan 0.000 0.442 329 R N -0.726 119.843 120.500 0.115 0.000 2.115 329 R HA -0.137 4.202 4.340 -0.002 0.000 0.230 329 R C 1.631 177.982 176.300 0.084 0.000 1.111 329 R CA 1.747 57.940 56.100 0.154 0.000 0.976 329 R CB -0.312 30.041 30.300 0.088 0.000 0.870 329 R HN 0.413 nan 8.270 nan 0.000 0.445 330 D N -0.263 120.095 120.400 -0.069 0.000 2.110 330 D HA -0.142 4.496 4.640 -0.002 0.000 0.202 330 D C 1.689 177.857 176.300 -0.221 0.000 0.975 330 D CA 1.205 55.114 54.000 -0.153 0.000 0.839 330 D CB -0.444 40.196 40.800 -0.267 0.000 0.996 330 D HN 0.237 nan 8.370 nan 0.000 0.464 331 Y N 1.501 121.600 120.300 -0.337 0.000 2.228 331 Y HA -0.150 4.399 4.550 -0.003 0.000 0.285 331 Y C 2.451 177.789 175.900 -0.936 0.000 1.178 331 Y CA 0.480 58.091 58.100 -0.814 0.000 1.202 331 Y CB -0.571 36.968 38.460 -1.536 0.000 0.974 331 Y HN 0.037 nan 8.280 nan 0.000 0.527 332 I N -0.632 119.678 120.570 -0.433 0.000 2.333 332 I HA -0.205 3.963 4.170 -0.002 0.000 0.246 332 I C 2.140 178.195 176.117 -0.103 0.000 1.106 332 I CA 1.117 62.236 61.300 -0.300 0.000 1.411 332 I CB -0.351 37.505 38.000 -0.239 0.000 1.082 332 I HN 0.247 nan 8.210 nan 0.000 0.420 333 E N 1.036 121.255 120.200 0.031 0.000 2.051 333 E HA -0.236 4.112 4.350 -0.002 0.000 0.192 333 E C 1.681 178.269 176.600 -0.019 0.000 0.991 333 E CA 1.565 58.018 56.400 0.088 0.000 0.799 333 E CB -0.138 29.629 29.700 0.112 0.000 0.748 333 E HN 0.452 nan 8.360 nan 0.000 0.449 334 D N 0.466 120.827 120.400 -0.066 0.000 2.106 334 D HA -0.188 4.451 4.640 -0.002 0.000 0.191 334 D C 1.583 177.752 176.300 -0.218 0.000 0.997 334 D CA 0.855 54.778 54.000 -0.128 0.000 0.834 334 D CB -0.422 40.307 40.800 -0.117 0.000 0.956 334 D HN 0.062 nan 8.370 nan 0.000 0.448 335 F N 1.155 120.908 119.950 -0.329 0.000 2.043 335 F HA -0.200 4.325 4.527 -0.003 0.000 0.297 335 F C 2.032 177.706 175.800 -0.210 0.000 1.121 335 F CA 1.429 59.282 58.000 -0.246 0.000 1.199 335 F CB -0.502 38.435 39.000 -0.105 0.000 0.968 335 F HN -0.063 nan 8.300 nan 0.000 0.478 336 L N -0.309 120.819 121.223 -0.159 0.000 2.046 336 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 336 L C 2.557 179.289 176.870 -0.230 0.000 1.077 336 L CA 1.310 56.012 54.840 -0.231 0.000 0.747 336 L CB -0.897 41.105 42.059 -0.095 0.000 0.896 336 L HN 0.248 nan 8.230 nan 0.000 0.432 337 L N -0.943 120.187 121.223 -0.154 0.000 2.083 337 L HA -0.192 4.146 4.340 -0.002 0.000 0.209 337 L C 2.499 179.281 176.870 -0.148 0.000 1.083 337 L CA 0.821 55.595 54.840 -0.110 0.000 0.752 337 L CB -0.529 41.495 42.059 -0.058 0.000 0.899 337 L HN 0.084 nan 8.230 nan 0.000 0.433 338 V N 0.199 119.965 119.914 -0.246 0.000 2.307 338 V HA -0.253 3.866 4.120 -0.002 0.000 0.245 338 V C 2.302 178.160 176.094 -0.393 0.000 1.045 338 V CA 1.684 63.813 62.300 -0.285 0.000 1.024 338 V CB -0.323 31.276 31.823 -0.374 0.000 0.651 338 V HN 0.322 nan 8.190 nan 0.000 0.449 339 I N 1.213 121.447 120.570 -0.561 0.000 2.335 339 I HA -0.172 3.997 4.170 -0.002 0.000 0.251 339 I C 2.442 178.425 176.117 -0.222 0.000 1.129 339 I CA 1.722 62.661 61.300 -0.601 0.000 1.402 339 I CB -0.862 36.778 38.000 -0.599 0.000 1.069 339 I HN 0.411 nan 8.210 nan 0.000 0.424 340 G N 0.056 108.753 108.800 -0.173 0.000 2.650 340 G HA2 0.151 4.110 3.960 -0.002 0.000 0.214 340 G HA3 0.151 4.110 3.960 -0.002 0.000 0.214 340 G C 1.313 176.295 174.900 0.137 0.000 1.136 340 G CA 0.542 45.620 45.100 -0.038 0.000 0.789 340 G HN 0.609 nan 8.290 nan 0.000 0.536 341 G N -0.027 108.867 108.800 0.156 0.000 2.171 341 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.238 341 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.238 341 G C 0.068 175.043 174.900 0.125 0.000 1.039 341 G CA 0.125 45.395 45.100 0.284 0.000 0.759 341 G HN 0.709 nan 8.290 nan 0.000 0.501 342 N N 0.470 119.190 118.700 0.033 0.000 2.466 342 N HA 0.127 4.865 4.740 -0.002 0.000 0.263 342 N C 1.757 177.245 175.510 -0.036 0.000 1.178 342 N CA 0.217 53.254 53.050 -0.022 0.000 0.983 342 N CB 0.106 38.591 38.487 -0.004 0.000 1.331 342 N HN 0.596 nan 8.380 nan 0.000 0.500 343 Q N 1.627 121.331 119.800 -0.160 0.000 2.165 343 Q HA -0.338 4.001 4.340 -0.002 0.000 0.215 343 Q C 1.800 177.886 176.000 0.144 0.000 1.010 343 Q CA 2.054 57.883 55.803 0.043 0.000 0.896 343 Q CB -0.190 28.414 28.738 -0.224 0.000 0.956 343 Q HN 0.578 nan 8.270 nan 0.000 0.413 344 R N 1.055 121.584 120.500 0.049 0.000 2.094 344 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 344 R C 1.884 178.229 176.300 0.075 0.000 1.137 344 R CA 1.989 58.125 56.100 0.060 0.000 0.943 344 R CB -0.144 30.176 30.300 0.033 0.000 0.850 344 R HN -0.007 nan 8.270 nan 0.000 0.433 345 K N -0.109 120.333 120.400 0.070 0.000 2.076 345 K HA 0.148 4.467 4.320 -0.002 0.000 0.204 345 K C 1.899 178.568 176.600 0.115 0.000 1.051 345 K CA 1.334 57.691 56.287 0.116 0.000 0.949 345 K CB -0.156 32.390 32.500 0.077 0.000 0.726 345 K HN 0.215 nan 8.250 nan 0.000 0.443 346 I N 0.700 121.281 120.570 0.018 0.000 2.315 346 I HA -0.339 3.830 4.170 -0.002 0.000 0.251 346 I C 1.885 177.934 176.117 -0.113 0.000 1.125 346 I CA 1.143 62.384 61.300 -0.098 0.000 1.392 346 I CB -0.354 37.472 38.000 -0.289 0.000 1.065 346 I HN 0.116 nan 8.210 nan 0.000 0.424 347 L N -0.106 121.094 121.223 -0.038 0.000 1.993 347 L HA -0.220 4.119 4.340 -0.002 0.000 0.206 347 L C 2.693 179.573 176.870 0.016 0.000 1.074 347 L CA 1.451 56.290 54.840 -0.002 0.000 0.746 347 L CB -0.857 41.255 42.059 0.089 0.000 0.896 347 L HN 0.293 nan 8.230 nan 0.000 0.435 348 Q N -0.165 119.658 119.800 0.038 0.000 2.103 348 Q HA -0.292 4.047 4.340 -0.002 0.000 0.213 348 Q C 1.947 177.881 176.000 -0.111 0.000 1.008 348 Q CA 2.422 58.208 55.803 -0.029 0.000 0.879 348 Q CB -0.252 28.484 28.738 -0.003 0.000 0.946 348 Q HN 0.459 nan 8.270 nan 0.000 0.413 349 Y N 0.018 120.306 120.300 -0.019 0.000 2.529 349 Y HA 0.157 4.706 4.550 -0.001 0.000 0.290 349 Y C 0.591 176.470 175.900 -0.035 0.000 1.177 349 Y CA -0.140 57.954 58.100 -0.010 0.000 1.305 349 Y CB 0.547 39.016 38.460 0.015 0.000 1.047 349 Y HN -0.082 nan 8.280 nan 0.000 0.522 350 S N 0.001 115.723 115.700 0.037 0.000 2.565 350 S HA 0.173 4.642 4.470 -0.002 0.000 0.274 350 S C 1.154 175.723 174.600 -0.051 0.000 1.309 350 S CA -0.626 57.561 58.200 -0.022 0.000 1.043 350 S CB 1.613 64.774 63.200 -0.065 0.000 0.939 350 S HN 0.243 nan 8.310 nan 0.000 0.504 351 R N 1.473 121.927 120.500 -0.076 0.000 2.128 351 R HA 0.108 4.447 4.340 -0.002 0.000 0.211 351 R C 1.357 177.571 176.300 -0.144 0.000 1.067 351 R CA 1.231 57.275 56.100 -0.094 0.000 1.010 351 R CB -0.259 29.992 30.300 -0.081 0.000 0.922 351 R HN 0.839 nan 8.270 nan 0.000 0.457 352 T N -3.331 111.068 114.554 -0.259 0.000 2.735 352 T HA 0.178 4.526 4.350 -0.002 0.000 0.262 352 T C 0.972 175.494 174.700 -0.297 0.000 0.955 352 T CA -0.347 61.508 62.100 -0.408 0.000 1.022 352 T CB 0.170 68.403 68.868 -1.059 0.000 1.455 352 T HN 0.344 nan 8.240 nan 0.000 0.583 353 W N 0.452 121.503 121.300 -0.414 0.000 2.630 353 W HA 0.070 4.728 4.660 -0.002 0.000 0.275 353 W C 1.762 178.274 176.519 -0.012 0.000 1.192 353 W CA 0.587 57.843 57.345 -0.149 0.000 1.410 353 W CB -1.146 28.272 29.460 -0.069 0.000 1.075 353 W HN 0.782 nan 8.180 nan 0.000 0.581 354 Y N 1.386 121.134 120.300 -0.920 0.000 2.421 354 Y HA 0.056 4.605 4.550 -0.002 0.000 0.292 354 Y C 2.075 177.865 175.900 -0.184 0.000 1.136 354 Y CA 1.049 58.701 58.100 -0.747 0.000 1.255 354 Y CB -1.329 36.406 38.460 -1.209 0.000 0.991 354 Y HN 0.032 nan 8.280 nan 0.000 0.552 355 E N 1.213 121.314 120.200 -0.166 0.000 2.001 355 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 355 E C 2.419 179.011 176.600 -0.012 0.000 0.994 355 E CA 1.708 58.090 56.400 -0.030 0.000 0.815 355 E CB -0.340 29.296 29.700 -0.107 0.000 0.770 355 E HN 0.614 nan 8.360 nan 0.000 0.453 356 S N 1.332 116.987 115.700 -0.074 0.000 2.392 356 S HA -0.249 4.220 4.470 -0.002 0.000 0.232 356 S C 1.939 176.411 174.600 -0.214 0.000 1.041 356 S CA 1.297 59.347 58.200 -0.250 0.000 1.026 356 S CB -0.704 62.373 63.200 -0.204 0.000 0.845 356 S HN 0.278 nan 8.310 nan 0.000 0.465 357 F N 1.984 121.974 119.950 0.066 0.000 2.095 357 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 357 F C 2.803 178.759 175.800 0.261 0.000 1.104 357 F CA 0.810 59.006 58.000 0.326 0.000 1.232 357 F CB -1.206 38.097 39.000 0.506 0.000 0.987 357 F HN 0.431 nan 8.300 nan 0.000 0.475 358 C N 0.720 120.130 119.300 0.183 0.000 2.436 358 C HA -0.050 4.409 4.460 -0.002 0.000 0.277 358 C C 3.102 178.076 174.990 -0.027 0.000 1.241 358 C CA 1.695 60.757 59.018 0.073 0.000 1.721 358 C CB -1.776 26.052 27.740 0.145 0.000 2.043 358 C HN 0.663 nan 8.230 nan 0.000 0.472 359 G N -0.288 108.492 108.800 -0.032 0.000 2.513 359 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.219 359 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.219 359 G C 1.373 176.276 174.900 0.005 0.000 1.160 359 G CA 1.248 46.365 45.100 0.028 0.000 0.767 359 G HN 0.483 nan 8.290 nan 0.000 0.571 360 F N 0.791 120.651 119.950 -0.150 0.000 2.087 360 F HA -0.074 4.451 4.527 -0.003 0.000 0.299 360 F C 2.729 178.388 175.800 -0.234 0.000 1.100 360 F CA 0.872 58.643 58.000 -0.381 0.000 1.226 360 F CB -0.873 37.433 39.000 -1.157 0.000 0.983 360 F HN 0.045 nan 8.300 nan 0.000 0.479 361 L N -1.038 120.170 121.223 -0.024 0.000 2.141 361 L HA -0.190 4.148 4.340 -0.002 0.000 0.209 361 L C 2.370 179.157 176.870 -0.139 0.000 1.094 361 L CA 0.816 55.651 54.840 -0.008 0.000 0.763 361 L CB -0.540 41.492 42.059 -0.045 0.000 0.908 361 L HN 0.179 nan 8.230 nan 0.000 0.437 362 L N -1.769 119.321 121.223 -0.222 0.000 2.131 362 L HA -0.158 4.181 4.340 -0.002 0.000 0.206 362 L C 1.596 178.058 176.870 -0.680 0.000 1.087 362 L CA 1.237 55.746 54.840 -0.550 0.000 0.767 362 L CB -0.152 41.368 42.059 -0.898 0.000 0.917 362 L HN 0.258 nan 8.230 nan 0.000 0.441 363 Y N -3.997 116.428 120.300 0.208 0.000 2.500 363 Y HA 0.097 4.646 4.550 -0.002 0.000 0.246 363 Y C 1.288 177.462 175.900 0.457 0.000 1.146 363 Y CA -0.553 57.754 58.100 0.345 0.000 1.230 363 Y CB 0.053 38.615 38.460 0.170 0.000 1.214 363 Y HN -0.004 nan 8.280 nan 0.000 0.526 364 Y N 0.262 120.761 120.300 0.333 0.000 2.893 364 Y HA 0.539 5.088 4.550 -0.002 0.000 0.195 364 Y C -0.249 175.832 175.900 0.301 0.000 0.964 364 Y CA -0.630 57.644 58.100 0.291 0.000 1.596 364 Y CB 0.381 38.981 38.460 0.234 0.000 1.247 364 Y HN -0.285 nan 8.280 nan 0.000 0.464 365 I N 3.595 124.212 120.570 0.077 0.000 2.476 365 I HA 0.301 4.470 4.170 -0.002 0.000 0.281 365 I C -2.485 173.663 176.117 0.052 0.000 1.040 365 I CA -1.991 59.288 61.300 -0.035 0.000 1.094 365 I CB 2.226 40.123 38.000 -0.172 0.000 1.219 365 I HN 0.176 nan 8.210 nan 0.000 0.450 366 P HA 0.022 nan 4.420 nan 0.000 0.235 366 P C -0.274 176.875 177.300 -0.250 0.000 1.765 366 P CA 0.189 63.125 63.100 -0.274 0.000 1.034 366 P CB 0.158 31.550 31.700 -0.513 0.000 1.984 367 S N 1.890 117.499 115.700 -0.153 0.000 2.779 367 S HA 0.279 4.748 4.470 -0.002 0.000 0.293 367 S C 0.852 175.348 174.600 -0.173 0.000 1.150 367 S CA -0.653 57.447 58.200 -0.168 0.000 1.057 367 S CB 0.543 63.662 63.200 -0.135 0.000 1.021 367 S HN 0.130 nan 8.310 nan 0.000 0.485 368 L N 3.254 124.399 121.223 -0.131 0.000 2.740 368 L HA -0.022 4.317 4.340 -0.002 0.000 0.242 368 L C 2.242 179.059 176.870 -0.089 0.000 1.175 368 L CA 0.617 55.417 54.840 -0.065 0.000 0.859 368 L CB -0.177 41.877 42.059 -0.008 0.000 0.992 368 L HN 0.647 nan 8.230 nan 0.000 0.454 369 E N 0.947 121.071 120.200 -0.128 0.000 2.076 369 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 369 E C 1.778 178.283 176.600 -0.158 0.000 0.979 369 E CA 1.179 57.513 56.400 -0.109 0.000 0.807 369 E CB -0.057 29.587 29.700 -0.095 0.000 0.761 369 E HN 0.467 nan 8.360 nan 0.000 0.454 370 L N 1.184 122.223 121.223 -0.308 0.000 2.645 370 L HA 0.087 4.426 4.340 -0.002 0.000 0.235 370 L C 1.979 178.542 176.870 -0.513 0.000 1.150 370 L CA 0.537 55.099 54.840 -0.463 0.000 0.911 370 L CB -0.385 41.225 42.059 -0.748 0.000 1.077 370 L HN 0.121 nan 8.230 nan 0.000 0.438 371 S N 0.451 116.011 115.700 -0.232 0.000 2.380 371 S HA -0.320 4.148 4.470 -0.002 0.000 0.229 371 S C 2.208 176.914 174.600 0.176 0.000 1.043 371 S CA 1.250 59.508 58.200 0.097 0.000 1.038 371 S CB -0.411 62.873 63.200 0.141 0.000 0.872 371 S HN 0.429 nan 8.310 nan 0.000 0.456 372 A N 2.059 124.912 122.820 0.054 0.000 1.858 372 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 372 A C 2.342 179.982 177.584 0.094 0.000 1.190 372 A CA 1.521 53.595 52.037 0.063 0.000 0.617 372 A CB -0.721 18.294 19.000 0.025 0.000 0.827 372 A HN 0.479 nan 8.150 nan 0.000 0.443 373 E N -0.653 119.578 120.200 0.052 0.000 2.077 373 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 373 E C 1.948 178.695 176.600 0.245 0.000 0.989 373 E CA 1.161 57.618 56.400 0.094 0.000 0.800 373 E CB -0.490 29.229 29.700 0.032 0.000 0.746 373 E HN 0.708 nan 8.360 nan 0.000 0.452 374 Y N 0.544 120.936 120.300 0.153 0.000 2.128 374 Y HA -0.205 4.344 4.550 -0.002 0.000 0.284 374 Y C 2.452 178.656 175.900 0.507 0.000 1.154 374 Y CA 0.606 58.893 58.100 0.311 0.000 1.149 374 Y CB -1.190 37.609 38.460 0.565 0.000 0.976 374 Y HN 0.063 nan 8.280 nan 0.000 0.505 375 L N 0.488 122.040 121.223 0.548 0.000 1.989 375 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 375 L C 2.570 179.566 176.870 0.211 0.000 1.071 375 L CA 2.215 57.221 54.840 0.277 0.000 0.749 375 L CB -1.131 40.953 42.059 0.042 0.000 0.890 375 L HN 0.324 nan 8.230 nan 0.000 0.431 376 Q N -0.962 118.934 119.800 0.160 0.000 2.077 376 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 376 Q C 2.140 178.229 176.000 0.148 0.000 0.989 376 Q CA 2.586 58.454 55.803 0.108 0.000 0.853 376 Q CB -0.236 28.551 28.738 0.080 0.000 0.907 376 Q HN 0.603 nan 8.270 nan 0.000 0.418 377 M N -0.230 119.501 119.600 0.217 0.000 2.279 377 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 377 M C 2.112 178.592 176.300 0.300 0.000 1.062 377 M CA 1.112 56.559 55.300 0.246 0.000 1.099 377 M CB 0.094 32.861 32.600 0.278 0.000 1.394 377 M HN 0.151 nan 8.290 nan 0.000 0.426 378 S N 0.851 116.770 115.700 0.364 0.000 2.356 378 S HA 0.079 4.548 4.470 -0.002 0.000 0.219 378 S C 1.858 176.597 174.600 0.232 0.000 1.036 378 S CA 0.759 59.163 58.200 0.341 0.000 0.965 378 S CB -0.240 63.255 63.200 0.493 0.000 0.864 378 S HN 0.379 nan 8.310 nan 0.000 0.471 379 L N 1.486 122.802 121.223 0.156 0.000 2.191 379 L HA -0.068 4.270 4.340 -0.002 0.000 0.212 379 L C 2.556 179.441 176.870 0.025 0.000 1.103 379 L CA 1.164 56.016 54.840 0.020 0.000 0.769 379 L CB -0.372 41.618 42.059 -0.115 0.000 0.908 379 L HN 0.386 nan 8.230 nan 0.000 0.438 380 E N 0.073 120.306 120.200 0.056 0.000 2.347 380 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 380 E C 2.028 178.657 176.600 0.048 0.000 1.008 380 E CA 0.788 57.213 56.400 0.043 0.000 0.852 380 E CB 0.206 29.939 29.700 0.055 0.000 0.783 380 E HN 0.477 nan 8.360 nan 0.000 0.505 381 A N 0.561 123.424 122.820 0.072 0.000 1.871 381 A HA 0.091 4.409 4.320 -0.002 0.000 0.211 381 A C 0.351 177.958 177.584 0.038 0.000 1.207 381 A CA 0.530 52.601 52.037 0.057 0.000 0.620 381 A CB 0.170 19.216 19.000 0.076 0.000 0.860 381 A HN 0.167 nan 8.150 nan 0.000 0.450 382 N N -0.933 117.801 118.700 0.057 0.000 2.519 382 N HA 0.464 5.203 4.740 -0.002 0.000 0.286 382 N C -0.855 174.689 175.510 0.057 0.000 1.079 382 N CA -0.387 52.690 53.050 0.044 0.000 0.878 382 N CB 2.182 40.686 38.487 0.029 0.000 1.375 382 N HN 0.055 nan 8.380 nan 0.000 0.514 383 V N 1.038 120.959 119.914 0.011 0.000 3.367 383 V HA 0.012 4.131 4.120 -0.002 0.000 0.304 383 V C 0.687 176.765 176.094 -0.026 0.000 1.131 383 V CA -0.370 61.911 62.300 -0.033 0.000 1.233 383 V CB 0.274 32.074 31.823 -0.037 0.000 1.021 383 V HN 0.343 nan 8.190 nan 0.000 0.497 384 V N 1.827 121.656 119.914 -0.141 0.000 2.715 384 V HA 0.157 4.275 4.120 -0.002 0.000 0.299 384 V C 0.313 176.388 176.094 -0.032 0.000 1.054 384 V CA -0.310 61.901 62.300 -0.148 0.000 1.077 384 V CB 0.921 32.551 31.823 -0.321 0.000 0.972 384 V HN 0.906 nan 8.190 nan 0.000 0.484 385 D N 1.699 122.120 120.400 0.035 0.000 2.283 385 D HA 0.366 5.004 4.640 -0.002 0.000 0.248 385 D C 0.647 176.921 176.300 -0.043 0.000 1.072 385 D CA -0.193 53.808 54.000 0.002 0.000 0.929 385 D CB 1.703 42.519 40.800 0.027 0.000 1.182 385 D HN 0.446 nan 8.370 nan 0.000 0.433 386 I N 0.902 121.451 120.570 -0.034 0.000 3.854 386 I HA -0.077 4.091 4.170 -0.002 0.000 0.312 386 I C 2.060 178.162 176.117 -0.024 0.000 1.273 386 I CA 0.003 61.279 61.300 -0.040 0.000 1.298 386 I CB 0.100 38.081 38.000 -0.031 0.000 1.071 386 I HN 0.292 nan 8.210 nan 0.000 0.428 387 T N 1.173 115.722 114.554 -0.008 0.000 2.803 387 T HA -0.095 4.253 4.350 -0.002 0.000 0.269 387 T C 0.496 175.216 174.700 0.034 0.000 1.052 387 T CA 1.324 63.434 62.100 0.016 0.000 1.136 387 T CB -0.378 68.509 68.868 0.032 0.000 0.864 387 T HN 0.240 nan 8.240 nan 0.000 0.467 388 N N 1.145 119.846 118.700 0.001 0.000 2.479 388 N HA 0.256 4.994 4.740 -0.002 0.000 0.261 388 N C 0.009 175.440 175.510 -0.131 0.000 0.979 388 N CA -0.429 52.629 53.050 0.013 0.000 0.930 388 N CB 1.355 39.900 38.487 0.097 0.000 1.172 388 N HN -0.044 nan 8.380 nan 0.000 0.499 389 D N 1.033 121.453 120.400 0.033 0.000 2.172 389 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 389 D C 1.642 177.973 176.300 0.053 0.000 0.999 389 D CA 1.248 55.276 54.000 0.047 0.000 0.856 389 D CB 0.052 40.921 40.800 0.115 0.000 0.934 389 D HN 0.726 nan 8.370 nan 0.000 0.453 390 W N 1.815 123.168 121.300 0.088 0.000 2.465 390 W HA -0.009 4.651 4.660 -0.000 0.000 0.268 390 W C 1.467 178.114 176.519 0.212 0.000 1.242 390 W CA 0.321 57.739 57.345 0.121 0.000 1.248 390 W CB -0.872 28.645 29.460 0.095 0.000 1.118 390 W HN 0.021 nan 8.180 nan 0.000 0.587 391 E N 1.040 120.843 120.200 -0.663 0.000 2.012 391 E HA -0.318 4.031 4.350 -0.002 0.000 0.197 391 E C 2.147 178.756 176.600 0.014 0.000 1.007 391 E CA 2.144 58.347 56.400 -0.329 0.000 0.816 391 E CB -0.447 29.042 29.700 -0.352 0.000 0.762 391 E HN 0.087 nan 8.360 nan 0.000 0.451 392 Q N 0.631 120.377 119.800 -0.089 0.000 2.045 392 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 392 Q C -0.921 175.058 176.000 -0.035 0.000 0.991 392 Q CA 2.159 57.900 55.803 -0.103 0.000 0.851 392 Q CB -1.215 27.466 28.738 -0.095 0.000 0.911 392 Q HN 0.102 nan 8.270 nan 0.000 0.418 393 P HA -0.158 nan 4.420 nan 0.000 0.217 393 P C 0.964 178.328 177.300 0.106 0.000 1.148 393 P CA 1.418 64.556 63.100 0.064 0.000 0.828 393 P CB -0.112 31.655 31.700 0.112 0.000 0.783 394 C N -1.673 117.760 119.300 0.222 0.000 2.500 394 C HA -0.054 4.405 4.460 -0.002 0.000 0.279 394 C C 2.639 177.729 174.990 0.168 0.000 1.288 394 C CA 0.593 59.796 59.018 0.308 0.000 1.710 394 C CB -1.328 26.849 27.740 0.727 0.000 2.052 394 C HN 0.102 nan 8.230 nan 0.000 0.488 395 V N 1.516 121.444 119.914 0.024 0.000 2.568 395 V HA -0.226 3.892 4.120 -0.002 0.000 0.253 395 V C 1.942 177.955 176.094 -0.135 0.000 1.072 395 V CA 2.139 64.294 62.300 -0.243 0.000 1.084 395 V CB -0.724 30.792 31.823 -0.511 0.000 0.676 395 V HN 0.554 nan 8.190 nan 0.000 0.469 396 D N -0.045 120.306 120.400 -0.081 0.000 2.137 396 D HA -0.011 4.628 4.640 -0.002 0.000 0.202 396 D C 2.196 178.477 176.300 -0.033 0.000 0.970 396 D CA 1.041 54.992 54.000 -0.081 0.000 0.837 396 D CB -0.002 40.740 40.800 -0.097 0.000 0.981 396 D HN 0.382 nan 8.370 nan 0.000 0.475 397 I N 1.429 122.012 120.570 0.021 0.000 2.099 397 I HA -0.247 3.922 4.170 -0.002 0.000 0.239 397 I C 2.668 178.887 176.117 0.171 0.000 1.066 397 I CA 0.886 62.246 61.300 0.101 0.000 1.324 397 I CB -0.210 37.855 38.000 0.109 0.000 1.037 397 I HN -0.017 nan 8.210 nan 0.000 0.401 398 I N 0.914 121.528 120.570 0.074 0.000 2.163 398 I HA -0.333 3.835 4.170 -0.002 0.000 0.243 398 I C 2.689 178.839 176.117 0.055 0.000 1.085 398 I CA 2.192 63.515 61.300 0.039 0.000 1.347 398 I CB -0.044 37.894 38.000 -0.104 0.000 1.044 398 I HN 0.340 nan 8.210 nan 0.000 0.408 399 S N -0.037 115.666 115.700 0.005 0.000 2.507 399 S HA 0.074 4.543 4.470 -0.002 0.000 0.235 399 S C 1.616 176.238 174.600 0.037 0.000 0.988 399 S CA 0.804 59.005 58.200 0.001 0.000 0.944 399 S CB 0.063 63.233 63.200 -0.050 0.000 0.762 399 S HN 0.840 nan 8.310 nan 0.000 0.526 400 G N 2.132 110.979 108.800 0.079 0.000 2.397 400 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.211 400 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.211 400 G C 0.142 175.028 174.900 -0.023 0.000 1.077 400 G CA -0.202 44.947 45.100 0.083 0.000 0.649 400 G HN 0.837 nan 8.290 nan 0.000 0.511 401 K N 2.009 122.361 120.400 -0.079 0.000 2.163 401 K HA 0.502 4.821 4.320 -0.002 0.000 0.267 401 K C 1.183 177.559 176.600 -0.374 0.000 1.098 401 K CA -0.066 56.071 56.287 -0.250 0.000 1.062 401 K CB 0.408 32.745 32.500 -0.272 0.000 1.033 401 K HN 0.406 nan 8.250 nan 0.000 0.396 402 I N 2.787 123.185 120.570 -0.287 0.000 2.277 402 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 402 I C 2.511 178.503 176.117 -0.210 0.000 1.094 402 I CA 0.629 61.809 61.300 -0.199 0.000 1.393 402 I CB -0.465 37.453 38.000 -0.137 0.000 1.078 402 I HN 0.786 nan 8.210 nan 0.000 0.417 403 H N 0.793 119.832 119.070 -0.051 0.000 2.407 403 H HA -0.203 4.351 4.556 -0.002 0.000 0.293 403 H C 2.098 177.406 175.328 -0.034 0.000 1.122 403 H CA 1.794 57.816 56.048 -0.043 0.000 1.232 403 H CB -1.338 28.394 29.762 -0.051 0.000 1.361 403 H HN 0.397 nan 8.280 nan 0.000 0.498 404 S N 1.180 116.692 115.700 -0.313 0.000 2.595 404 S HA -0.012 4.457 4.470 -0.002 0.000 0.235 404 S C 2.076 176.629 174.600 -0.078 0.000 0.974 404 S CA 0.748 58.861 58.200 -0.146 0.000 0.942 404 S CB -0.962 62.115 63.200 -0.205 0.000 0.766 404 S HN 0.730 nan 8.310 nan 0.000 0.536 405 I N -2.225 118.308 120.570 -0.062 0.000 2.927 405 I HA 0.155 4.324 4.170 -0.002 0.000 0.268 405 I C 2.034 178.157 176.117 0.010 0.000 1.153 405 I CA -0.036 61.255 61.300 -0.015 0.000 1.459 405 I CB -0.432 37.568 38.000 -0.000 0.000 1.149 405 I HN 0.126 nan 8.210 nan 0.000 0.443 406 L N 1.500 122.730 121.223 0.012 0.000 1.997 406 L HA -0.196 4.143 4.340 -0.002 0.000 0.227 406 L C 0.061 176.951 176.870 0.032 0.000 1.087 406 L CA 2.422 57.278 54.840 0.026 0.000 0.797 406 L CB -2.516 39.563 42.059 0.032 0.000 0.902 406 L HN 0.214 nan 8.230 nan 0.000 0.441 407 P HA -0.199 nan 4.420 nan 0.000 0.217 407 P C 1.866 179.187 177.300 0.035 0.000 1.162 407 P CA 1.678 64.796 63.100 0.031 0.000 0.901 407 P CB -0.063 31.646 31.700 0.016 0.000 0.793 408 V N -1.346 118.586 119.914 0.029 0.000 2.407 408 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 408 V C 2.362 178.486 176.094 0.050 0.000 1.055 408 V CA 1.805 64.127 62.300 0.036 0.000 1.049 408 V CB -1.219 30.625 31.823 0.034 0.000 0.662 408 V HN 0.145 nan 8.190 nan 0.000 0.455 409 M N -0.239 119.391 119.600 0.051 0.000 2.319 409 M HA -0.153 4.325 4.480 -0.002 0.000 0.265 409 M C 2.246 178.581 176.300 0.059 0.000 1.068 409 M CA 1.676 57.011 55.300 0.058 0.000 1.118 409 M CB -0.443 32.189 32.600 0.054 0.000 1.395 409 M HN 0.514 nan 8.290 nan 0.000 0.435 410 E N 1.004 121.237 120.200 0.055 0.000 2.047 410 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 410 E C 1.801 178.440 176.600 0.065 0.000 0.987 410 E CA 1.813 58.250 56.400 0.062 0.000 0.799 410 E CB 0.077 29.818 29.700 0.068 0.000 0.752 410 E HN 0.467 nan 8.360 nan 0.000 0.449 411 S N -0.208 115.526 115.700 0.056 0.000 2.595 411 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 411 S C 1.727 176.357 174.600 0.050 0.000 0.974 411 S CA 0.493 58.724 58.200 0.051 0.000 0.942 411 S CB -0.131 63.094 63.200 0.041 0.000 0.766 411 S HN 0.298 nan 8.310 nan 0.000 0.536 412 L N 0.133 121.390 121.223 0.056 0.000 2.349 412 L HA 0.393 4.732 4.340 -0.002 0.000 0.200 412 L C 0.113 177.017 176.870 0.056 0.000 1.064 412 L CA 0.522 55.393 54.840 0.052 0.000 0.821 412 L CB 0.052 42.144 42.059 0.056 0.000 1.027 412 L HN 0.314 nan 8.230 nan 0.000 0.476 413 D N -1.383 119.062 120.400 0.075 0.000 2.452 413 D HA 0.063 4.701 4.640 -0.002 0.000 0.226 413 D C 0.757 177.125 176.300 0.113 0.000 1.366 413 D CA 0.108 54.171 54.000 0.105 0.000 0.986 413 D CB 1.171 42.057 40.800 0.145 0.000 1.420 413 D HN 0.048 nan 8.370 nan 0.000 0.583 414 S N 1.892 117.670 115.700 0.130 0.000 2.400 414 S HA -0.245 4.224 4.470 -0.002 0.000 0.232 414 S C 2.262 176.847 174.600 -0.025 0.000 1.025 414 S CA 1.142 59.412 58.200 0.117 0.000 0.993 414 S CB -0.664 62.669 63.200 0.223 0.000 0.808 414 S HN 0.675 nan 8.310 nan 0.000 0.478 415 C N 1.842 121.130 119.300 -0.020 0.000 2.455 415 C HA -0.089 4.370 4.460 -0.002 0.000 0.281 415 C C 2.923 177.841 174.990 -0.120 0.000 1.237 415 C CA 1.743 60.486 59.018 -0.458 0.000 1.726 415 C CB -1.699 26.157 27.740 0.194 0.000 2.068 415 C HN 0.662 nan 8.230 nan 0.000 0.466 416 T N 0.968 115.634 114.554 0.185 0.000 2.607 416 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 416 T C 2.051 176.808 174.700 0.094 0.000 1.049 416 T CA 2.427 64.660 62.100 0.223 0.000 1.162 416 T CB -0.890 68.119 68.868 0.235 0.000 0.863 416 T HN 0.760 nan 8.240 nan 0.000 0.424 417 A N 1.594 124.442 122.820 0.046 0.000 1.896 417 A HA -0.114 4.204 4.320 -0.002 0.000 0.220 417 A C 2.658 180.212 177.584 -0.050 0.000 1.206 417 A CA 2.657 54.702 52.037 0.013 0.000 0.647 417 A CB -1.418 17.595 19.000 0.021 0.000 0.828 417 A HN 0.591 nan 8.150 nan 0.000 0.455 418 A N -1.416 121.302 122.820 -0.170 0.000 1.873 418 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 418 A C 1.985 179.345 177.584 -0.374 0.000 1.193 418 A CA 1.885 53.724 52.037 -0.330 0.000 0.629 418 A CB -0.829 17.809 19.000 -0.603 0.000 0.826 418 A HN 0.513 nan 8.150 nan 0.000 0.447 419 F N 0.422 120.262 119.950 -0.183 0.000 2.259 419 F HA -0.067 4.458 4.527 -0.002 0.000 0.298 419 F C 2.726 178.488 175.800 -0.063 0.000 1.088 419 F CA 1.560 59.476 58.000 -0.140 0.000 1.358 419 F CB -0.961 37.942 39.000 -0.162 0.000 1.040 419 F HN 0.136 nan 8.300 nan 0.000 0.505 420 T N 0.095 114.713 114.554 0.108 0.000 2.622 420 T HA -0.245 4.104 4.350 -0.002 0.000 0.266 420 T C 2.376 177.108 174.700 0.053 0.000 1.047 420 T CA 1.586 63.722 62.100 0.060 0.000 1.159 420 T CB -0.859 68.029 68.868 0.033 0.000 0.863 420 T HN 0.270 nan 8.240 nan 0.000 0.422 421 A N 2.730 125.565 122.820 0.026 0.000 1.896 421 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 421 A C 2.280 179.894 177.584 0.049 0.000 1.206 421 A CA 2.360 54.413 52.037 0.027 0.000 0.647 421 A CB -0.944 18.059 19.000 0.006 0.000 0.828 421 A HN 0.479 nan 8.150 nan 0.000 0.455 422 M N -0.134 119.489 119.600 0.037 0.000 2.255 422 M HA -0.206 4.273 4.480 -0.002 0.000 0.260 422 M C 2.203 178.598 176.300 0.159 0.000 1.069 422 M CA 2.640 57.995 55.300 0.091 0.000 1.089 422 M CB -0.853 31.794 32.600 0.077 0.000 1.269 422 M HN 0.498 nan 8.290 nan 0.000 0.434 423 I N 0.309 120.991 120.570 0.186 0.000 2.264 423 I HA -0.355 3.814 4.170 -0.002 0.000 0.248 423 I C 2.251 178.506 176.117 0.229 0.000 1.111 423 I CA 1.444 62.875 61.300 0.218 0.000 1.382 423 I CB -0.181 37.949 38.000 0.216 0.000 1.060 423 I HN 0.499 nan 8.210 nan 0.000 0.418 424 C N 0.735 120.151 119.300 0.192 0.000 2.430 424 C HA -0.118 4.340 4.460 -0.002 0.000 0.288 424 C C 2.461 177.486 174.990 0.058 0.000 1.448 424 C CA 1.216 60.333 59.018 0.165 0.000 1.784 424 C CB -1.455 26.346 27.740 0.102 0.000 1.776 424 C HN 0.585 nan 8.230 nan 0.000 0.547 425 E N 0.215 120.464 120.200 0.082 0.000 2.276 425 E HA 0.041 4.389 4.350 -0.002 0.000 0.193 425 E C 2.168 178.832 176.600 0.106 0.000 0.983 425 E CA 0.732 57.169 56.400 0.062 0.000 0.861 425 E CB -0.028 29.728 29.700 0.093 0.000 0.817 425 E HN 0.540 nan 8.360 nan 0.000 0.485 426 A N 1.931 124.848 122.820 0.162 0.000 1.845 426 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 426 A C 2.133 179.855 177.584 0.231 0.000 1.195 426 A CA 1.286 53.468 52.037 0.241 0.000 0.616 426 A CB -0.441 18.676 19.000 0.195 0.000 0.832 426 A HN 0.016 nan 8.150 nan 0.000 0.443 427 K N -0.972 119.458 120.400 0.050 0.000 2.286 427 K HA -0.113 4.206 4.320 -0.002 0.000 0.203 427 K C 1.050 177.440 176.600 -0.349 0.000 1.045 427 K CA 0.996 57.201 56.287 -0.137 0.000 0.935 427 K CB -0.815 31.456 32.500 -0.382 0.000 0.737 427 K HN 1.091 nan 8.250 nan 0.000 0.460 428 G N 0.905 109.451 108.800 -0.422 0.000 2.255 428 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.239 428 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.239 428 G C 0.256 174.858 174.900 -0.497 0.000 1.083 428 G CA 0.158 44.760 45.100 -0.830 0.000 0.826 428 G HN 0.286 nan 8.290 nan 0.000 0.493 429 L N -0.190 120.854 121.223 -0.298 0.000 2.700 429 L HA 0.513 4.852 4.340 -0.002 0.000 0.234 429 L C 1.300 178.087 176.870 -0.139 0.000 1.156 429 L CA 0.182 54.868 54.840 -0.257 0.000 0.946 429 L CB -0.381 41.498 42.059 -0.300 0.000 1.216 429 L HN 0.614 nan 8.230 nan 0.000 0.493 453 D N 1.815 122.230 120.400 0.024 0.000 2.781 453 D HA 0.062 4.701 4.640 -0.002 0.000 0.254 453 D C 1.081 177.411 176.300 0.051 0.000 1.213 453 D CA -0.214 53.810 54.000 0.041 0.000 0.994 453 D CB 1.064 41.860 40.800 -0.006 0.000 1.019 453 D HN 0.089 nan 8.370 nan 0.000 0.514 454 L N 0.494 121.769 121.223 0.086 0.000 2.349 454 L HA -0.064 4.275 4.340 -0.002 0.000 0.220 454 L C 0.735 177.689 176.870 0.139 0.000 1.130 454 L CA 1.381 56.278 54.840 0.095 0.000 0.791 454 L CB -0.358 41.762 42.059 0.102 0.000 0.918 454 L HN 0.109 nan 8.230 nan 0.000 0.444 455 F N -0.391 119.548 119.950 -0.018 0.000 2.942 455 F HA 0.394 4.920 4.527 -0.002 0.000 0.324 455 F C 0.859 176.697 175.800 0.064 0.000 1.265 455 F CA -0.516 57.452 58.000 -0.053 0.000 1.255 455 F CB -0.149 38.774 39.000 -0.129 0.000 1.048 455 F HN 0.022 nan 8.300 nan 0.000 0.512 456 S N 0.113 115.784 115.700 -0.048 0.000 2.561 456 S HA 0.274 4.743 4.470 -0.002 0.000 0.282 456 S C 0.478 175.017 174.600 -0.103 0.000 1.123 456 S CA -0.002 58.134 58.200 -0.106 0.000 1.011 456 S CB 0.515 63.577 63.200 -0.230 0.000 1.244 456 S HN 0.410 nan 8.310 nan 0.000 0.503 457 Y N -0.878 119.362 120.300 -0.100 0.000 2.527 457 Y HA 0.591 5.140 4.550 -0.002 0.000 0.247 457 Y C 1.683 177.525 175.900 -0.097 0.000 1.138 457 Y CA -0.403 57.597 58.100 -0.166 0.000 1.228 457 Y CB -0.169 38.169 38.460 -0.204 0.000 1.252 457 Y HN 0.294 nan 8.280 nan 0.000 0.531 458 R N 1.531 121.658 120.500 -0.622 0.000 2.115 458 R HA 0.072 4.410 4.340 -0.002 0.000 0.226 458 R C -0.334 175.880 176.300 -0.142 0.000 1.100 458 R CA 0.630 56.499 56.100 -0.386 0.000 0.980 458 R CB -0.479 29.587 30.300 -0.390 0.000 0.875 458 R HN 0.499 nan 8.270 nan 0.000 0.445 459 N N 0.363 118.997 118.700 -0.110 0.000 2.498 459 N HA 0.169 4.908 4.740 -0.002 0.000 0.287 459 N C 0.077 175.583 175.510 -0.007 0.000 1.097 459 N CA -0.210 52.822 53.050 -0.031 0.000 0.973 459 N CB 1.353 39.836 38.487 -0.007 0.000 1.153 459 N HN 0.026 nan 8.380 nan 0.000 0.472 460 G N 0.816 109.625 108.800 0.016 0.000 2.497 460 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.228 460 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.228 460 G C 1.013 175.928 174.900 0.026 0.000 1.190 460 G CA -0.080 45.032 45.100 0.020 0.000 0.857 460 G HN 0.707 nan 8.290 nan 0.000 0.526 461 M N 2.518 122.114 119.600 -0.006 0.000 2.549 461 M HA 0.043 4.522 4.480 -0.002 0.000 0.260 461 M C 2.258 178.597 176.300 0.064 0.000 1.076 461 M CA 1.688 56.973 55.300 -0.026 0.000 1.090 461 M CB -0.084 32.471 32.600 -0.074 0.000 1.418 461 M HN 0.660 nan 8.290 nan 0.000 0.486 462 A N -0.252 122.599 122.820 0.051 0.000 1.832 462 A HA -0.129 4.189 4.320 -0.002 0.000 0.214 462 A C 2.092 179.705 177.584 0.049 0.000 1.242 462 A CA 1.630 53.695 52.037 0.047 0.000 0.603 462 A CB -1.451 17.580 19.000 0.051 0.000 0.902 462 A HN 0.559 nan 8.150 nan 0.000 0.455 463 S N -1.358 114.377 115.700 0.058 0.000 2.393 463 S HA -0.348 4.120 4.470 -0.002 0.000 0.234 463 S C 1.895 176.516 174.600 0.035 0.000 1.064 463 S CA 2.471 60.703 58.200 0.054 0.000 1.088 463 S CB -0.847 62.394 63.200 0.068 0.000 0.939 463 S HN 0.695 nan 8.310 nan 0.000 0.448 464 Y N 1.319 121.558 120.300 -0.102 0.000 2.128 464 Y HA -0.092 4.456 4.550 -0.002 0.000 0.284 464 Y C 2.320 178.131 175.900 -0.148 0.000 1.154 464 Y CA 2.290 60.270 58.100 -0.200 0.000 1.149 464 Y CB -0.360 37.949 38.460 -0.252 0.000 0.976 464 Y HN 0.309 nan 8.280 nan 0.000 0.505 465 M N -0.259 119.386 119.600 0.075 0.000 2.632 465 M HA -0.114 4.364 4.480 -0.002 0.000 0.256 465 M C 1.554 177.780 176.300 -0.123 0.000 1.080 465 M CA 0.962 56.251 55.300 -0.020 0.000 1.084 465 M CB -0.150 32.481 32.600 0.051 0.000 1.439 465 M HN 0.405 nan 8.290 nan 0.000 0.509 466 L N -0.394 120.746 121.223 -0.138 0.000 2.221 466 L HA -0.046 4.293 4.340 -0.002 0.000 0.202 466 L C 1.273 178.096 176.870 -0.079 0.000 1.074 466 L CA 0.532 55.276 54.840 -0.159 0.000 0.795 466 L CB -0.430 41.527 42.059 -0.169 0.000 0.960 466 L HN 0.262 nan 8.230 nan 0.000 0.458 467 N N -0.587 118.043 118.700 -0.117 0.000 2.501 467 N HA -0.032 4.707 4.740 -0.002 0.000 0.195 467 N C 1.216 176.470 175.510 -0.427 0.000 1.213 467 N CA 0.312 53.230 53.050 -0.220 0.000 0.864 467 N CB 0.305 38.696 38.487 -0.160 0.000 0.999 467 N HN 0.082 nan 8.380 nan 0.000 0.454 468 S N -0.932 114.654 115.700 -0.190 0.000 2.505 468 S HA 0.201 4.670 4.470 -0.002 0.000 0.216 468 S C 0.850 175.462 174.600 0.020 0.000 1.018 468 S CA -0.476 57.644 58.200 -0.133 0.000 0.911 468 S CB 0.352 63.457 63.200 -0.159 0.000 0.818 468 S HN 0.355 nan 8.310 nan 0.000 0.497 469 F N 2.339 122.215 119.950 -0.123 0.000 2.419 469 F HA 0.437 4.963 4.527 -0.002 0.000 0.283 469 F C 2.161 177.932 175.800 -0.048 0.000 1.044 469 F CA 0.654 58.615 58.000 -0.065 0.000 1.376 469 F CB -0.743 38.190 39.000 -0.112 0.000 1.131 469 F HN 0.109 nan 8.300 nan 0.000 0.585 470 A N 0.975 123.812 122.820 0.029 0.000 1.884 470 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 470 A C 2.075 179.638 177.584 -0.035 0.000 1.197 470 A CA 2.285 54.306 52.037 -0.028 0.000 0.637 470 A CB -1.492 17.573 19.000 0.109 0.000 0.827 470 A HN 0.406 nan 8.150 nan 0.000 0.450 471 F N -0.419 119.370 119.950 -0.268 0.000 2.039 471 F HA -0.086 4.440 4.527 -0.002 0.000 0.294 471 F C 2.331 177.946 175.800 -0.308 0.000 1.130 471 F CA 1.130 58.947 58.000 -0.305 0.000 1.189 471 F CB -1.279 37.534 39.000 -0.311 0.000 0.983 471 F HN 0.487 nan 8.300 nan 0.000 0.471 472 E N 0.410 120.599 120.200 -0.018 0.000 2.301 472 E HA -0.249 4.099 4.350 -0.002 0.000 0.202 472 E C 2.127 178.610 176.600 -0.194 0.000 1.017 472 E CA 1.119 57.474 56.400 -0.074 0.000 0.831 472 E CB -0.298 29.396 29.700 -0.010 0.000 0.742 472 E HN 0.445 nan 8.360 nan 0.000 0.491 473 L N -0.158 120.843 121.223 -0.370 0.000 2.005 473 L HA -0.213 4.126 4.340 -0.002 0.000 0.207 473 L C 2.731 179.307 176.870 -0.489 0.000 1.072 473 L CA 1.168 55.727 54.840 -0.469 0.000 0.744 473 L CB -0.426 41.256 42.059 -0.629 0.000 0.895 473 L HN 0.371 nan 8.230 nan 0.000 0.433 474 C N -0.750 118.144 119.300 -0.677 0.000 2.397 474 C HA -0.205 4.254 4.460 -0.002 0.000 0.282 474 C C 2.733 177.590 174.990 -0.222 0.000 1.252 474 C CA 1.127 59.615 59.018 -0.883 0.000 1.811 474 C CB -1.091 26.185 27.740 -0.774 0.000 2.027 474 C HN 0.458 nan 8.230 nan 0.000 0.503 475 S N -0.265 115.357 115.700 -0.130 0.000 2.575 475 S HA 0.130 4.599 4.470 -0.002 0.000 0.215 475 S C 1.248 175.903 174.600 0.091 0.000 0.966 475 S CA -0.018 58.194 58.200 0.019 0.000 0.911 475 S CB -0.053 63.150 63.200 0.005 0.000 0.780 475 S HN 0.496 nan 8.310 nan 0.000 0.514 476 L N 1.364 122.629 121.223 0.069 0.000 2.509 476 L HA 0.336 4.675 4.340 -0.002 0.000 0.222 476 L C 1.426 178.459 176.870 0.273 0.000 1.123 476 L CA 0.781 55.720 54.840 0.166 0.000 0.856 476 L CB -0.645 41.468 42.059 0.089 0.000 0.985 476 L HN 0.382 nan 8.230 nan 0.000 0.456 477 G N -0.018 108.959 108.800 0.295 0.000 2.198 477 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 477 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 477 G C 0.182 175.258 174.900 0.293 0.000 1.025 477 G CA 0.507 45.827 45.100 0.367 0.000 0.769 477 G HN 0.401 nan 8.290 nan 0.000 0.507 478 D N 0.568 121.130 120.400 0.270 0.000 2.477 478 D HA 0.247 4.885 4.640 -0.002 0.000 0.239 478 D C 1.823 178.319 176.300 0.326 0.000 1.102 478 D CA -0.307 53.810 54.000 0.194 0.000 0.901 478 D CB 0.199 41.045 40.800 0.077 0.000 1.026 478 D HN 0.527 nan 8.370 nan 0.000 0.515 479 K N 1.716 122.300 120.400 0.308 0.000 2.374 479 K HA -0.198 4.120 4.320 -0.002 0.000 0.202 479 K C 0.933 177.658 176.600 0.208 0.000 1.044 479 K CA 0.969 57.442 56.287 0.310 0.000 0.933 479 K CB 0.330 32.873 32.500 0.072 0.000 0.745 479 K HN 0.186 nan 8.250 nan 0.000 0.474 480 E N 1.331 121.592 120.200 0.102 0.000 2.072 480 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 480 E C 2.024 178.594 176.600 -0.050 0.000 0.982 480 E CA 0.958 57.352 56.400 -0.010 0.000 0.803 480 E CB -0.090 29.595 29.700 -0.026 0.000 0.755 480 E HN 0.447 nan 8.360 nan 0.000 0.453 481 L N -1.254 119.950 121.223 -0.031 0.000 2.552 481 L HA 0.019 4.358 4.340 -0.002 0.000 0.227 481 L C 1.933 178.714 176.870 -0.148 0.000 1.146 481 L CA 0.050 54.806 54.840 -0.141 0.000 0.858 481 L CB -0.364 41.574 42.059 -0.201 0.000 0.969 481 L HN 0.104 nan 8.230 nan 0.000 0.451 482 W N 1.208 122.428 121.300 -0.133 0.000 2.421 482 W HA -0.065 4.594 4.660 -0.002 0.000 0.270 482 W C -0.540 175.926 176.519 -0.089 0.000 1.233 482 W CA 0.924 58.228 57.345 -0.067 0.000 1.226 482 W CB -1.053 28.459 29.460 0.088 0.000 1.121 482 W HN 0.139 nan 8.180 nan 0.000 0.579 483 P HA -0.100 nan 4.420 nan 0.000 0.224 483 P C 1.598 178.818 177.300 -0.134 0.000 1.157 483 P CA 1.252 64.356 63.100 0.006 0.000 0.799 483 P CB 0.033 31.573 31.700 -0.267 0.000 0.809 484 V N 1.005 120.679 119.914 -0.400 0.000 2.220 484 V HA -0.303 3.815 4.120 -0.002 0.000 0.246 484 V C 2.523 178.361 176.094 -0.426 0.000 1.049 484 V CA 2.526 64.343 62.300 -0.806 0.000 1.003 484 V CB -1.886 29.620 31.823 -0.528 0.000 0.634 484 V HN 0.096 nan 8.190 nan 0.000 0.444 485 A N 0.354 123.018 122.820 -0.259 0.000 1.903 485 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 485 A C 2.151 179.726 177.584 -0.016 0.000 1.191 485 A CA 2.385 54.325 52.037 -0.162 0.000 0.638 485 A CB -0.656 18.160 19.000 -0.307 0.000 0.823 485 A HN 0.459 nan 8.150 nan 0.000 0.451 486 I N -0.326 120.278 120.570 0.057 0.000 2.252 486 I HA -0.169 3.999 4.170 -0.002 0.000 0.245 486 I C 2.697 178.945 176.117 0.218 0.000 1.102 486 I CA 1.600 62.986 61.300 0.144 0.000 1.385 486 I CB -2.094 36.056 38.000 0.249 0.000 1.064 486 I HN 0.367 nan 8.210 nan 0.000 0.414 487 G N 0.798 109.747 108.800 0.247 0.000 2.408 487 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 487 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 487 G C 1.753 176.975 174.900 0.537 0.000 1.150 487 G CA 0.215 45.594 45.100 0.464 0.000 0.776 487 G HN 0.233 nan 8.290 nan 0.000 0.542 488 L N 0.562 122.029 121.223 0.408 0.000 2.046 488 L HA 0.109 4.447 4.340 -0.002 0.000 0.208 488 L C 2.645 179.685 176.870 0.283 0.000 1.077 488 L CA 1.310 56.391 54.840 0.401 0.000 0.747 488 L CB -0.195 41.978 42.059 0.190 0.000 0.896 488 L HN 0.223 nan 8.230 nan 0.000 0.432 489 I N -1.675 119.020 120.570 0.208 0.000 2.716 489 I HA -0.120 4.049 4.170 -0.002 0.000 0.259 489 I C 2.363 178.588 176.117 0.181 0.000 1.172 489 I CA 0.709 62.108 61.300 0.165 0.000 1.478 489 I CB -0.357 37.711 38.000 0.114 0.000 1.104 489 I HN 0.223 nan 8.210 nan 0.000 0.439 490 A N 1.160 124.135 122.820 0.259 0.000 1.872 490 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 490 A C 2.053 179.874 177.584 0.395 0.000 1.187 490 A CA 1.114 53.387 52.037 0.393 0.000 0.614 490 A CB -0.616 18.689 19.000 0.508 0.000 0.826 490 A HN 0.395 nan 8.150 nan 0.000 0.442 491 L N 0.241 121.686 121.223 0.369 0.000 2.612 491 L HA 0.103 4.442 4.340 -0.002 0.000 0.230 491 L C 1.047 178.099 176.870 0.304 0.000 1.140 491 L CA -0.165 54.862 54.840 0.311 0.000 0.896 491 L CB -0.222 42.009 42.059 0.287 0.000 1.065 491 L HN 0.231 nan 8.230 nan 0.000 0.447 492 S N 0.811 116.682 115.700 0.285 0.000 2.507 492 S HA 0.165 4.633 4.470 -0.002 0.000 0.299 492 S C 1.509 176.222 174.600 0.189 0.000 1.214 492 S CA 0.165 58.502 58.200 0.229 0.000 1.137 492 S CB 0.867 64.169 63.200 0.170 0.000 1.009 492 S HN 0.397 nan 8.310 nan 0.000 0.512 493 A N 4.519 127.446 122.820 0.178 0.000 2.084 493 A HA -0.005 4.313 4.320 -0.002 0.000 0.221 493 A C 1.413 179.065 177.584 0.113 0.000 1.161 493 A CA 1.599 53.718 52.037 0.137 0.000 0.653 493 A CB -0.941 18.137 19.000 0.130 0.000 0.802 493 A HN 0.887 nan 8.150 nan 0.000 0.457 494 T N -2.768 111.851 114.554 0.109 0.000 2.845 494 T HA 0.578 4.927 4.350 -0.002 0.000 0.288 494 T C 0.195 174.946 174.700 0.085 0.000 0.980 494 T CA 0.150 62.300 62.100 0.082 0.000 1.071 494 T CB 1.210 70.116 68.868 0.064 0.000 0.941 494 T HN 1.954 nan 8.240 nan 0.000 0.487 495 G N 1.842 110.684 108.800 0.070 0.000 2.423 495 G HA2 0.233 4.191 3.960 -0.002 0.000 0.684 495 G HA3 0.233 4.191 3.960 -0.002 0.000 0.684 495 G C -0.529 174.422 174.900 0.085 0.000 1.309 495 G CA -0.583 44.560 45.100 0.073 0.000 0.950 495 G HN 0.943 nan 8.290 nan 0.000 0.587 496 T N -0.373 114.232 114.554 0.085 0.000 2.927 496 T HA 0.493 4.841 4.350 -0.002 0.000 0.281 496 T C 1.755 176.545 174.700 0.150 0.000 0.998 496 T CA 0.156 62.314 62.100 0.097 0.000 1.019 496 T CB 1.636 70.549 68.868 0.075 0.000 1.061 496 T HN 0.893 nan 8.240 nan 0.000 0.518 497 R N 0.773 121.379 120.500 0.175 0.000 2.241 497 R HA -0.050 4.289 4.340 -0.002 0.000 0.224 497 R C 1.622 178.116 176.300 0.325 0.000 1.101 497 R CA 1.660 57.941 56.100 0.302 0.000 0.995 497 R CB -0.204 30.215 30.300 0.198 0.000 0.870 497 R HN 0.403 nan 8.270 nan 0.000 0.463 498 S N 0.178 115.982 115.700 0.173 0.000 2.412 498 S HA 0.141 4.610 4.470 -0.002 0.000 0.223 498 S C 1.941 176.575 174.600 0.057 0.000 1.048 498 S CA 0.457 58.726 58.200 0.115 0.000 0.954 498 S CB 0.113 63.362 63.200 0.081 0.000 0.840 498 S HN 0.527 nan 8.310 nan 0.000 0.503 499 A N 2.039 124.893 122.820 0.057 0.000 1.997 499 A HA -0.214 4.105 4.320 -0.002 0.000 0.221 499 A C 1.945 179.528 177.584 -0.002 0.000 1.172 499 A CA 1.701 53.760 52.037 0.036 0.000 0.645 499 A CB -0.438 18.594 19.000 0.052 0.000 0.813 499 A HN 0.479 nan 8.150 nan 0.000 0.454 500 K N -0.691 119.690 120.400 -0.031 0.000 2.098 500 K HA -0.050 4.269 4.320 -0.002 0.000 0.203 500 K C 2.171 178.512 176.600 -0.432 0.000 1.051 500 K CA 1.159 57.325 56.287 -0.201 0.000 0.957 500 K CB -0.147 32.233 32.500 -0.200 0.000 0.738 500 K HN 0.506 nan 8.250 nan 0.000 0.447 501 K N 1.379 121.584 120.400 -0.324 0.000 2.074 501 K HA -0.152 4.166 4.320 -0.002 0.000 0.209 501 K C 2.059 178.547 176.600 -0.186 0.000 1.048 501 K CA 1.589 57.724 56.287 -0.253 0.000 0.926 501 K CB -0.020 32.525 32.500 0.075 0.000 0.713 501 K HN 0.062 nan 8.250 nan 0.000 0.444 502 M N 0.192 119.730 119.600 -0.103 0.000 2.254 502 M HA -0.120 4.359 4.480 -0.002 0.000 0.265 502 M C 2.000 178.246 176.300 -0.090 0.000 1.066 502 M CA 0.911 56.171 55.300 -0.067 0.000 1.123 502 M CB 0.180 32.767 32.600 -0.021 0.000 1.388 502 M HN -0.002 nan 8.290 nan 0.000 0.425 503 V N 0.448 120.296 119.914 -0.109 0.000 2.379 503 V HA -0.217 3.901 4.120 -0.002 0.000 0.245 503 V C 2.127 178.107 176.094 -0.189 0.000 1.044 503 V CA 1.551 63.789 62.300 -0.103 0.000 1.036 503 V CB -0.555 31.263 31.823 -0.008 0.000 0.664 503 V HN 0.426 nan 8.190 nan 0.000 0.453 504 I N 0.847 121.267 120.570 -0.250 0.000 2.286 504 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 504 I C 2.707 178.719 176.117 -0.174 0.000 1.104 504 I CA 1.325 62.468 61.300 -0.263 0.000 1.397 504 I CB -0.685 37.032 38.000 -0.471 0.000 1.072 504 I HN 0.259 nan 8.210 nan 0.000 0.417 505 A N 0.487 123.212 122.820 -0.157 0.000 2.032 505 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 505 A C 2.194 179.751 177.584 -0.045 0.000 1.165 505 A CA 1.862 53.849 52.037 -0.083 0.000 0.645 505 A CB -0.503 18.461 19.000 -0.060 0.000 0.807 505 A HN 0.506 nan 8.150 nan 0.000 0.453 506 E N -0.787 119.372 120.200 -0.068 0.000 2.102 506 E HA 0.088 4.437 4.350 -0.002 0.000 0.190 506 E C 1.792 178.377 176.600 -0.026 0.000 0.971 506 E CA 0.429 56.801 56.400 -0.045 0.000 0.821 506 E CB -0.118 29.526 29.700 -0.093 0.000 0.777 506 E HN 0.582 nan 8.360 nan 0.000 0.460 507 L N 1.009 122.175 121.223 -0.095 0.000 2.291 507 L HA -0.108 4.231 4.340 -0.002 0.000 0.214 507 L C 2.275 179.282 176.870 0.228 0.000 1.120 507 L CA 0.001 54.826 54.840 -0.025 0.000 0.799 507 L CB -0.046 41.908 42.059 -0.175 0.000 0.925 507 L HN 0.178 nan 8.230 nan 0.000 0.446 508 L N 1.119 122.416 121.223 0.124 0.000 2.005 508 L HA -0.033 4.306 4.340 -0.002 0.000 0.207 508 L C -0.510 176.447 176.870 0.144 0.000 1.072 508 L CA 1.944 56.852 54.840 0.114 0.000 0.744 508 L CB -1.669 40.382 42.059 -0.013 0.000 0.895 508 L HN 0.047 nan 8.230 nan 0.000 0.433 509 P HA -0.152 nan 4.420 nan 0.000 0.224 509 P C 0.550 177.892 177.300 0.071 0.000 1.142 509 P CA 1.479 64.636 63.100 0.094 0.000 0.778 509 P CB -0.104 31.641 31.700 0.075 0.000 0.764 510 H N -4.272 114.851 119.070 0.089 0.000 2.551 510 H HA 0.091 4.646 4.556 -0.002 0.000 0.271 510 H C 0.255 175.545 175.328 -0.064 0.000 0.984 510 H CA -0.402 55.706 56.048 0.099 0.000 1.164 510 H CB -0.623 29.274 29.762 0.224 0.000 1.437 510 H HN 0.065 nan 8.280 nan 0.000 0.550 511 Y N 3.404 123.496 120.300 -0.347 0.000 2.828 511 Y HA 0.103 4.651 4.550 -0.002 0.000 0.359 511 Y C -2.432 173.183 175.900 -0.475 0.000 1.258 511 Y CA -3.477 54.060 58.100 -0.938 0.000 1.652 511 Y CB 0.256 38.410 38.460 -0.510 0.000 1.232 511 Y HN 0.010 nan 8.280 nan 0.000 0.513 512 P HA 0.052 nan 4.420 nan 0.000 0.263 512 P C -0.991 175.720 177.300 -0.982 0.000 1.601 512 P CA 0.155 62.842 63.100 -0.688 0.000 1.161 512 P CB -0.889 30.618 31.700 -0.321 0.000 1.730 513 F N 1.073 120.392 119.950 -1.052 0.000 2.380 513 F HA 0.495 5.020 4.527 -0.002 0.000 0.325 513 F C 0.670 176.244 175.800 -0.378 0.000 1.136 513 F CA -0.462 56.999 58.000 -0.897 0.000 1.171 513 F CB 0.223 38.835 39.000 -0.647 0.000 1.230 513 F HN -0.025 nan 8.300 nan 0.000 0.554 514 V N -1.143 118.723 119.914 -0.080 0.000 3.837 514 V HA 0.050 4.169 4.120 -0.002 0.000 0.182 514 V C 0.710 176.845 176.094 0.068 0.000 1.356 514 V CA 0.597 62.856 62.300 -0.068 0.000 1.260 514 V CB 0.118 31.877 31.823 -0.107 0.000 1.287 514 V HN 0.907 nan 8.190 nan 0.000 0.572 515 T N 1.385 115.984 114.554 0.074 0.000 2.667 515 T HA 0.018 4.366 4.350 -0.002 0.000 0.305 515 T C 0.993 175.762 174.700 0.116 0.000 1.022 515 T CA 0.863 63.012 62.100 0.081 0.000 0.995 515 T CB 0.360 69.269 68.868 0.069 0.000 1.026 515 T HN 0.414 nan 8.240 nan 0.000 0.527 516 N N 0.183 118.936 118.700 0.088 0.000 2.300 516 N HA -0.078 4.660 4.740 -0.002 0.000 0.179 516 N C 1.236 176.805 175.510 0.098 0.000 1.016 516 N CA 0.925 54.024 53.050 0.082 0.000 0.876 516 N CB -0.034 38.488 38.487 0.058 0.000 0.979 516 N HN 0.440 nan 8.380 nan 0.000 0.432 517 D N -0.061 120.404 120.400 0.108 0.000 2.224 517 D HA -0.090 4.549 4.640 -0.002 0.000 0.205 517 D C 0.840 177.268 176.300 0.212 0.000 0.965 517 D CA 0.784 54.864 54.000 0.133 0.000 0.852 517 D CB -0.255 40.609 40.800 0.107 0.000 0.947 517 D HN 0.367 nan 8.370 nan 0.000 0.494 518 D N 0.674 121.212 120.400 0.231 0.000 2.144 518 D HA -0.083 4.555 4.640 -0.002 0.000 0.199 518 D C 2.166 178.736 176.300 0.450 0.000 0.984 518 D CA 0.592 54.823 54.000 0.386 0.000 0.834 518 D CB -0.080 40.910 40.800 0.318 0.000 0.955 518 D HN 0.262 nan 8.370 nan 0.000 0.465 519 I N 0.708 121.412 120.570 0.223 0.000 2.233 519 I HA -0.155 4.014 4.170 -0.002 0.000 0.243 519 I C 2.215 178.383 176.117 0.086 0.000 1.093 519 I CA 0.826 62.163 61.300 0.062 0.000 1.380 519 I CB -0.258 37.711 38.000 -0.052 0.000 1.067 519 I HN -0.026 nan 8.210 nan 0.000 0.413 520 E N 0.338 120.609 120.200 0.119 0.000 2.070 520 E HA -0.300 4.049 4.350 -0.002 0.000 0.197 520 E C 1.914 178.593 176.600 0.131 0.000 1.004 520 E CA 1.972 58.434 56.400 0.103 0.000 0.805 520 E CB -0.356 29.411 29.700 0.111 0.000 0.744 520 E HN 0.624 nan 8.360 nan 0.000 0.451 521 W N 1.369 122.693 121.300 0.040 0.000 2.358 521 W HA -0.134 4.525 4.660 -0.002 0.000 0.303 521 W C 2.235 178.746 176.519 -0.013 0.000 1.208 521 W CA 1.438 58.797 57.345 0.024 0.000 1.274 521 W CB -0.312 29.169 29.460 0.034 0.000 1.138 521 W HN -0.048 nan 8.180 nan 0.000 0.515 522 M N -0.048 119.478 119.600 -0.125 0.000 2.117 522 M HA -0.209 4.270 4.480 -0.002 0.000 0.262 522 M C 2.074 178.167 176.300 -0.346 0.000 1.065 522 M CA 1.753 56.795 55.300 -0.430 0.000 1.114 522 M CB -0.457 32.130 32.600 -0.022 0.000 1.361 522 M HN 0.132 nan 8.290 nan 0.000 0.408 523 L N -0.421 120.694 121.223 -0.179 0.000 2.046 523 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 523 L C 2.731 179.518 176.870 -0.139 0.000 1.077 523 L CA 1.569 56.333 54.840 -0.128 0.000 0.747 523 L CB -0.696 41.324 42.059 -0.064 0.000 0.896 523 L HN 0.467 nan 8.230 nan 0.000 0.432 524 S N 0.389 115.992 115.700 -0.162 0.000 2.359 524 S HA -0.235 4.234 4.470 -0.002 0.000 0.224 524 S C 1.915 176.420 174.600 -0.159 0.000 1.035 524 S CA 1.232 59.351 58.200 -0.134 0.000 1.018 524 S CB -0.910 62.227 63.200 -0.106 0.000 0.876 524 S HN 0.377 nan 8.310 nan 0.000 0.448 525 I N 1.357 121.742 120.570 -0.309 0.000 2.381 525 I HA -0.260 3.908 4.170 -0.002 0.000 0.255 525 I C 2.305 178.416 176.117 -0.010 0.000 1.140 525 I CA 1.127 62.303 61.300 -0.207 0.000 1.404 525 I CB -0.757 36.957 38.000 -0.477 0.000 1.075 525 I HN 0.478 nan 8.210 nan 0.000 0.433 526 C N -0.700 118.558 119.300 -0.070 0.000 2.492 526 C HA -0.008 4.451 4.460 -0.002 0.000 0.279 526 C C 2.769 177.764 174.990 0.008 0.000 1.335 526 C CA -0.166 58.846 59.018 -0.011 0.000 1.734 526 C CB -0.451 27.261 27.740 -0.048 0.000 2.027 526 C HN 0.307 nan 8.230 nan 0.000 0.496 527 V N 1.353 121.249 119.914 -0.030 0.000 2.214 527 V HA -0.295 3.824 4.120 -0.002 0.000 0.244 527 V C 2.549 178.614 176.094 -0.048 0.000 1.045 527 V CA 2.519 64.796 62.300 -0.038 0.000 0.993 527 V CB -0.939 30.854 31.823 -0.050 0.000 0.633 527 V HN 0.604 nan 8.190 nan 0.000 0.449 528 E N -1.299 118.849 120.200 -0.087 0.000 2.114 528 E HA -0.297 4.052 4.350 -0.002 0.000 0.199 528 E C 1.912 178.321 176.600 -0.319 0.000 1.008 528 E CA 2.457 58.727 56.400 -0.216 0.000 0.810 528 E CB -0.193 29.346 29.700 -0.268 0.000 0.739 528 E HN 0.742 nan 8.360 nan 0.000 0.456 529 W N -0.068 121.205 121.300 -0.044 0.000 2.996 529 W HA 0.311 4.970 4.660 -0.002 0.000 0.270 529 W C -0.045 176.455 176.519 -0.031 0.000 1.280 529 W CA -0.284 57.042 57.345 -0.031 0.000 1.549 529 W CB 0.623 30.062 29.460 -0.033 0.000 1.079 529 W HN -0.150 nan 8.180 nan 0.000 0.629 530 R N 0.891 121.476 120.500 0.142 0.000 2.288 530 R HA -0.168 4.171 4.340 -0.002 0.000 0.345 530 R C -1.212 175.135 176.300 0.078 0.000 1.094 530 R CA 0.413 56.557 56.100 0.074 0.000 0.897 530 R CB -1.877 28.450 30.300 0.044 0.000 2.636 530 R HN 0.158 nan 8.270 nan 0.000 0.491 531 L N 4.170 125.421 121.223 0.047 0.000 2.480 531 L HA 0.227 4.566 4.340 -0.002 0.000 0.253 531 L C -1.103 175.767 176.870 0.000 0.000 1.324 531 L CA -1.537 53.317 54.840 0.024 0.000 0.916 531 L CB 1.455 43.523 42.059 0.015 0.000 1.160 531 L HN 0.262 nan 8.230 nan 0.000 0.503 532 P HA -0.203 nan 4.420 nan 0.000 0.217 532 P C 1.046 178.334 177.300 -0.020 0.000 1.148 532 P CA 1.244 64.331 63.100 -0.021 0.000 0.828 532 P CB 0.674 32.359 31.700 -0.024 0.000 0.783 533 E N 0.257 120.450 120.200 -0.011 0.000 2.031 533 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 533 E C 2.266 178.862 176.600 -0.007 0.000 0.994 533 E CA 0.896 57.292 56.400 -0.006 0.000 0.800 533 E CB -0.862 28.837 29.700 -0.001 0.000 0.752 533 E HN 0.328 nan 8.360 nan 0.000 0.447 534 I N 0.793 121.356 120.570 -0.012 0.000 2.335 534 I HA -0.297 3.872 4.170 -0.002 0.000 0.251 534 I C 2.383 178.484 176.117 -0.027 0.000 1.129 534 I CA 1.043 62.331 61.300 -0.020 0.000 1.402 534 I CB -0.343 37.640 38.000 -0.028 0.000 1.069 534 I HN 0.018 nan 8.210 nan 0.000 0.424 535 A N 1.071 123.876 122.820 -0.026 0.000 1.873 535 A HA -0.208 4.110 4.320 -0.002 0.000 0.215 535 A C 2.330 179.917 177.584 0.005 0.000 1.186 535 A CA 1.569 53.590 52.037 -0.025 0.000 0.616 535 A CB -0.395 18.583 19.000 -0.038 0.000 0.823 535 A HN 0.324 nan 8.150 nan 0.000 0.442 536 K N -0.591 119.812 120.400 0.005 0.000 2.026 536 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 536 K C 2.042 178.689 176.600 0.079 0.000 1.048 536 K CA 1.497 57.813 56.287 0.049 0.000 0.929 536 K CB -0.168 32.345 32.500 0.023 0.000 0.713 536 K HN 0.475 nan 8.250 nan 0.000 0.439 537 E N 1.466 121.684 120.200 0.030 0.000 2.233 537 E HA -0.194 4.155 4.350 -0.002 0.000 0.199 537 E C 1.561 178.161 176.600 -0.000 0.000 1.004 537 E CA 1.335 57.743 56.400 0.014 0.000 0.819 537 E CB -0.157 29.540 29.700 -0.004 0.000 0.738 537 E HN 0.345 nan 8.360 nan 0.000 0.478 538 I N -0.972 119.595 120.570 -0.005 0.000 2.339 538 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 538 I C 2.024 178.150 176.117 0.015 0.000 1.096 538 I CA 0.873 62.146 61.300 -0.045 0.000 1.408 538 I CB -0.474 37.480 38.000 -0.076 0.000 1.092 538 I HN 0.108 nan 8.210 nan 0.000 0.423 539 Y N 2.101 122.365 120.300 -0.060 0.000 2.256 539 Y HA -0.286 4.263 4.550 -0.002 0.000 0.288 539 Y C 2.567 178.447 175.900 -0.034 0.000 1.155 539 Y CA 1.955 60.029 58.100 -0.043 0.000 1.203 539 Y CB -0.609 37.830 38.460 -0.035 0.000 0.980 539 Y HN 0.071 nan 8.280 nan 0.000 0.530 540 T N -0.437 114.138 114.554 0.035 0.000 2.684 540 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 540 T C 1.738 176.382 174.700 -0.094 0.000 1.036 540 T CA 2.160 64.239 62.100 -0.036 0.000 1.148 540 T CB -0.610 68.269 68.868 0.019 0.000 0.863 540 T HN 0.430 nan 8.240 nan 0.000 0.436 541 T N 2.680 117.193 114.554 -0.068 0.000 2.595 541 T HA -0.006 4.343 4.350 -0.002 0.000 0.264 541 T C 2.028 176.674 174.700 -0.089 0.000 1.058 541 T CA 1.091 63.156 62.100 -0.057 0.000 1.166 541 T CB -0.639 68.209 68.868 -0.033 0.000 0.863 541 T HN 0.240 nan 8.240 nan 0.000 0.415 542 L N 0.777 121.929 121.223 -0.119 0.000 2.127 542 L HA -0.050 4.289 4.340 -0.002 0.000 0.211 542 L C 2.926 179.684 176.870 -0.187 0.000 1.089 542 L CA 1.253 56.015 54.840 -0.129 0.000 0.757 542 L CB -1.205 40.782 42.059 -0.120 0.000 0.899 542 L HN 0.383 nan 8.230 nan 0.000 0.434 543 G N 0.454 109.066 108.800 -0.313 0.000 2.604 543 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 543 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 543 G C 1.278 176.075 174.900 -0.172 0.000 1.265 543 G CA 0.794 45.693 45.100 -0.336 0.000 0.804 543 G HN 0.340 nan 8.290 nan 0.000 0.579 544 N N 0.620 119.242 118.700 -0.129 0.000 2.443 544 N HA -0.077 4.662 4.740 -0.002 0.000 0.184 544 N C 2.267 177.746 175.510 -0.052 0.000 1.037 544 N CA 0.713 53.720 53.050 -0.072 0.000 0.896 544 N CB -0.160 38.296 38.487 -0.051 0.000 0.959 544 N HN 0.550 nan 8.380 nan 0.000 0.442 545 Q N 0.226 119.989 119.800 -0.061 0.000 2.049 545 Q HA 0.009 4.348 4.340 -0.002 0.000 0.198 545 Q C 2.081 178.063 176.000 -0.029 0.000 0.971 545 Q CA 0.808 56.589 55.803 -0.038 0.000 0.833 545 Q CB -0.044 28.672 28.738 -0.036 0.000 0.896 545 Q HN 0.356 nan 8.270 nan 0.000 0.434 546 M N 0.686 120.261 119.600 -0.043 0.000 2.229 546 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 546 M C 2.058 178.359 176.300 0.002 0.000 1.063 546 M CA 0.899 56.187 55.300 -0.021 0.000 1.114 546 M CB -0.003 32.574 32.600 -0.039 0.000 1.387 546 M HN 0.310 nan 8.290 nan 0.000 0.420 547 L N -0.403 120.810 121.223 -0.016 0.000 1.970 547 L HA -0.259 4.080 4.340 -0.002 0.000 0.212 547 L C 2.533 179.420 176.870 0.028 0.000 1.071 547 L CA 2.148 56.991 54.840 0.005 0.000 0.751 547 L CB -0.632 41.418 42.059 -0.015 0.000 0.889 547 L HN 0.408 nan 8.230 nan 0.000 0.432 548 S N -0.523 115.182 115.700 0.009 0.000 2.389 548 S HA -0.291 4.178 4.470 -0.002 0.000 0.231 548 S C 1.858 176.470 174.600 0.020 0.000 1.052 548 S CA 1.521 59.726 58.200 0.010 0.000 1.053 548 S CB -0.446 62.753 63.200 -0.002 0.000 0.886 548 S HN 0.676 nan 8.310 nan 0.000 0.456 549 A N 1.198 124.034 122.820 0.027 0.000 1.904 549 A HA -0.101 4.218 4.320 -0.002 0.000 0.207 549 A C 1.761 179.376 177.584 0.053 0.000 1.231 549 A CA 2.121 54.178 52.037 0.034 0.000 0.655 549 A CB -1.942 17.081 19.000 0.037 0.000 0.875 549 A HN 0.802 nan 8.150 nan 0.000 0.478 550 H N 0.158 119.224 119.070 -0.008 0.000 2.355 550 H HA -0.300 4.255 4.556 -0.002 0.000 0.282 550 H C 1.971 177.299 175.328 0.001 0.000 1.131 550 H CA 2.917 58.963 56.048 -0.003 0.000 1.158 550 H CB -0.284 29.476 29.762 -0.004 0.000 1.351 550 H HN 0.613 nan 8.280 nan 0.000 0.469 551 N N 0.081 118.818 118.700 0.062 0.000 2.043 551 N HA -0.144 4.595 4.740 -0.002 0.000 0.193 551 N C 2.047 177.534 175.510 -0.038 0.000 1.037 551 N CA 2.074 55.135 53.050 0.019 0.000 0.851 551 N CB -0.470 38.048 38.487 0.051 0.000 1.027 551 N HN 0.572 nan 8.380 nan 0.000 0.422 552 I N 0.655 121.209 120.570 -0.026 0.000 2.068 552 I HA -0.353 3.815 4.170 -0.002 0.000 0.238 552 I C 2.209 178.296 176.117 -0.050 0.000 1.046 552 I CA 1.445 62.727 61.300 -0.029 0.000 1.306 552 I CB -0.496 37.491 38.000 -0.021 0.000 1.023 552 I HN 0.207 nan 8.210 nan 0.000 0.399 553 I N 0.259 120.778 120.570 -0.085 0.000 2.118 553 I HA -0.348 3.821 4.170 -0.002 0.000 0.241 553 I C 2.665 178.691 176.117 -0.151 0.000 1.070 553 I CA 1.808 63.039 61.300 -0.115 0.000 1.327 553 I CB -0.660 37.240 38.000 -0.168 0.000 1.034 553 I HN 0.364 nan 8.210 nan 0.000 0.405 554 E N 1.019 121.065 120.200 -0.258 0.000 2.033 554 E HA -0.240 4.108 4.350 -0.002 0.000 0.199 554 E C 2.309 178.868 176.600 -0.069 0.000 1.011 554 E CA 2.116 58.390 56.400 -0.210 0.000 0.815 554 E CB 0.029 29.593 29.700 -0.226 0.000 0.755 554 E HN 0.330 nan 8.360 nan 0.000 0.451 555 S N 0.553 116.232 115.700 -0.035 0.000 2.399 555 S HA -0.138 4.331 4.470 -0.002 0.000 0.231 555 S C 1.949 176.585 174.600 0.059 0.000 1.022 555 S CA 0.945 59.159 58.200 0.023 0.000 0.983 555 S CB -0.276 62.937 63.200 0.021 0.000 0.803 555 S HN 0.372 nan 8.310 nan 0.000 0.480 556 I N 1.224 121.808 120.570 0.023 0.000 2.142 556 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 556 I C 2.331 178.491 176.117 0.071 0.000 1.078 556 I CA 1.494 62.820 61.300 0.044 0.000 1.343 556 I CB -0.395 37.607 38.000 0.004 0.000 1.046 556 I HN 0.306 nan 8.210 nan 0.000 0.405 557 A N 1.052 123.887 122.820 0.025 0.000 1.897 557 A HA -0.265 4.054 4.320 -0.002 0.000 0.215 557 A C 2.180 179.776 177.584 0.020 0.000 1.181 557 A CA 1.731 53.778 52.037 0.017 0.000 0.620 557 A CB -1.254 17.739 19.000 -0.011 0.000 0.821 557 A HN 0.733 nan 8.150 nan 0.000 0.443 558 N N -1.214 117.499 118.700 0.022 0.000 2.091 558 N HA -0.260 4.479 4.740 -0.002 0.000 0.193 558 N C 1.754 177.271 175.510 0.012 0.000 1.021 558 N CA 1.992 55.052 53.050 0.015 0.000 0.862 558 N CB -0.380 38.124 38.487 0.029 0.000 1.018 558 N HN 0.404 nan 8.380 nan 0.000 0.429 559 F N 2.225 122.163 119.950 -0.019 0.000 2.084 559 F HA -0.113 4.413 4.527 -0.002 0.000 0.296 559 F C 2.861 178.653 175.800 -0.013 0.000 1.111 559 F CA 2.112 60.103 58.000 -0.015 0.000 1.224 559 F CB -0.641 38.350 39.000 -0.015 0.000 0.991 559 F HN 0.187 nan 8.300 nan 0.000 0.471 560 S N -0.231 115.442 115.700 -0.046 0.000 2.436 560 S HA 0.136 4.605 4.470 -0.002 0.000 0.228 560 S C 0.971 175.516 174.600 -0.092 0.000 1.014 560 S CA 0.055 58.214 58.200 -0.068 0.000 0.950 560 S CB -0.127 63.118 63.200 0.075 0.000 0.784 560 S HN 0.292 nan 8.310 nan 0.000 0.504 561 R N 0.000 120.459 120.500 -0.068 0.000 2.786 561 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 561 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 561 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 561 R HN 0.000 nan 8.270 nan 0.000 0.535