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 3b7q_1_A DATA FIRST_RESID 4 DATA SEQUENCE SILDTYPQIC SPNALPGTPG NLTKEQEEAL LQFRSILLEK NYKERLDDST DATA SEQUENCE LLRFLRARKF DINASVEMFV ETERWREEYG ANTIIEDYEN NKEAEDKERI DATA SEQUENCE KLAKMYPQYY HHVDKDGRPL YFEELGGINL KKMYKITTEK QMLRNLVKEY DATA SEQUENCE ELFATYRVPA CSRRAGYLIE TSCTVLDLKG ISLSNAYHVL SYIKDVADIS DATA SEQUENCE QNYYPERMGK FYIIHSPFGF STMFKMVKPF LDPVTVSKIF ILGSSYKKEL DATA SEQUENCE LKQIPIENLP VKYGGTSVLH NPNDKFYYSD IGPWRDPRYI GPEGEIPNIF DATA SEQUENCE GKFTVTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.620 174.600 0.033 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.207 63.200 0.012 0.000 0.593 5 I N 1.084 121.688 120.570 0.057 0.000 2.394 5 I HA -0.024 4.144 4.170 -0.002 0.000 0.251 5 I C 1.668 177.851 176.117 0.111 0.000 1.136 5 I CA 1.021 62.387 61.300 0.109 0.000 1.425 5 I CB -0.268 37.813 38.000 0.136 0.000 1.079 5 I HN 0.723 nan 8.210 nan 0.000 0.425 6 L N 0.571 121.795 121.223 0.002 0.000 2.349 6 L HA -0.211 4.128 4.340 -0.002 0.000 0.220 6 L C 1.496 178.213 176.870 -0.255 0.000 1.130 6 L CA 0.926 55.623 54.840 -0.239 0.000 0.791 6 L CB -0.731 41.231 42.059 -0.162 0.000 0.918 6 L HN 0.319 nan 8.230 nan 0.000 0.444 7 D N -0.964 119.383 120.400 -0.088 0.000 2.355 7 D HA -0.060 4.579 4.640 -0.002 0.000 0.218 7 D C 1.915 178.210 176.300 -0.009 0.000 1.004 7 D CA 1.343 55.311 54.000 -0.054 0.000 0.880 7 D CB 0.279 41.070 40.800 -0.016 0.000 0.911 7 D HN 0.413 nan 8.370 nan 0.000 0.528 8 T N -1.948 112.635 114.554 0.049 0.000 3.086 8 T HA 0.080 4.429 4.350 -0.002 0.000 0.250 8 T C 0.366 175.208 174.700 0.237 0.000 1.074 8 T CA -0.346 61.835 62.100 0.134 0.000 0.988 8 T CB -0.271 68.694 68.868 0.162 0.000 0.988 8 T HN 0.162 nan 8.240 nan 0.000 0.530 9 Y N -2.111 118.212 120.300 0.038 0.000 2.571 9 Y HA 0.743 5.291 4.550 -0.002 0.000 0.341 9 Y C -3.459 172.467 175.900 0.043 0.000 1.076 9 Y CA -3.812 54.314 58.100 0.043 0.000 1.029 9 Y CB 0.169 38.656 38.460 0.045 0.000 1.308 9 Y HN -0.255 nan 8.280 nan 0.000 0.461 10 P HA 0.022 nan 4.420 nan 0.000 0.261 10 P C -0.142 177.166 177.300 0.013 0.000 1.173 10 P CA 0.413 63.555 63.100 0.069 0.000 0.760 10 P CB 0.622 32.395 31.700 0.122 0.000 0.783 11 Q N 1.955 121.737 119.800 -0.029 0.000 2.247 11 Q HA 0.273 4.612 4.340 -0.002 0.000 0.211 11 Q C 0.357 176.391 176.000 0.056 0.000 0.861 11 Q CA 0.138 55.921 55.803 -0.033 0.000 0.949 11 Q CB 0.494 29.178 28.738 -0.089 0.000 1.115 11 Q HN 0.532 nan 8.270 nan 0.000 0.507 12 I N 0.400 121.033 120.570 0.105 0.000 2.404 12 I HA 0.237 4.406 4.170 -0.002 0.000 0.293 12 I C -0.017 176.215 176.117 0.192 0.000 0.992 12 I CA -0.715 60.666 61.300 0.136 0.000 1.149 12 I CB 1.740 39.830 38.000 0.148 0.000 1.315 12 I HN -0.090 nan 8.210 nan 0.000 0.446 13 C N 3.368 122.736 119.300 0.113 0.000 2.580 13 C HA 0.204 4.662 4.460 -0.002 0.000 0.371 13 C C 1.170 176.062 174.990 -0.164 0.000 1.308 13 C CA -0.277 58.770 59.018 0.048 0.000 2.428 13 C CB 1.097 28.854 27.740 0.029 0.000 2.529 13 C HN 0.821 nan 8.230 nan 0.000 0.657 14 S N 2.787 118.224 115.700 -0.439 0.000 2.558 14 S HA 0.054 4.522 4.470 -0.002 0.000 0.288 14 S C -0.883 173.444 174.600 -0.454 0.000 1.318 14 S CA -0.576 57.030 58.200 -0.991 0.000 1.056 14 S CB 0.575 63.361 63.200 -0.689 0.000 0.853 14 S HN 0.688 nan 8.310 nan 0.000 0.505 15 P HA -0.036 nan 4.420 nan 0.000 0.228 15 P C 0.136 177.369 177.300 -0.113 0.000 1.151 15 P CA 0.753 63.758 63.100 -0.158 0.000 0.770 15 P CB -0.031 31.616 31.700 -0.088 0.000 0.786 16 N N -0.297 118.319 118.700 -0.139 0.000 2.270 16 N HA 0.146 4.884 4.740 -0.002 0.000 0.198 16 N C 0.892 176.368 175.510 -0.057 0.000 1.117 16 N CA -0.017 52.988 53.050 -0.076 0.000 0.845 16 N CB 0.179 38.629 38.487 -0.061 0.000 0.980 16 N HN 0.147 nan 8.380 nan 0.000 0.486 17 A N 0.475 123.253 122.820 -0.070 0.000 2.280 17 A HA 0.457 4.776 4.320 -0.002 0.000 0.268 17 A C 0.615 178.196 177.584 -0.005 0.000 1.111 17 A CA -0.425 51.593 52.037 -0.031 0.000 0.814 17 A CB 0.273 19.254 19.000 -0.030 0.000 1.093 17 A HN 0.188 nan 8.150 nan 0.000 0.498 18 L N 0.329 121.562 121.223 0.017 0.000 2.476 18 L HA 0.209 4.548 4.340 -0.002 0.000 0.264 18 L C -1.916 174.973 176.870 0.032 0.000 1.224 18 L CA -1.420 53.436 54.840 0.027 0.000 0.821 18 L CB -0.044 42.039 42.059 0.039 0.000 1.101 18 L HN 0.436 nan 8.230 nan 0.000 0.488 19 P HA 0.081 nan 4.420 nan 0.000 0.269 19 P C 0.455 177.802 177.300 0.078 0.000 1.215 19 P CA 0.427 63.544 63.100 0.029 0.000 0.780 19 P CB 0.625 32.331 31.700 0.010 0.000 0.898 20 G N 0.428 109.276 108.800 0.079 0.000 2.148 20 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.254 20 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.254 20 G C 0.238 175.276 174.900 0.230 0.000 0.981 20 G CA 0.425 45.660 45.100 0.226 0.000 0.670 20 G HN 0.824 nan 8.290 nan 0.000 0.528 21 T N -1.395 113.238 114.554 0.131 0.000 2.907 21 T HA 0.638 4.987 4.350 -0.002 0.000 0.284 21 T C -2.473 172.288 174.700 0.101 0.000 1.004 21 T CA -1.976 60.191 62.100 0.112 0.000 1.063 21 T CB 2.406 71.319 68.868 0.075 0.000 0.992 21 T HN -0.007 nan 8.240 nan 0.000 0.483 22 P HA 0.146 nan 4.420 nan 0.000 0.259 22 P C 1.196 178.539 177.300 0.073 0.000 1.163 22 P CA 1.660 64.817 63.100 0.094 0.000 0.760 22 P CB -0.152 31.605 31.700 0.095 0.000 0.762 23 G N 3.314 112.153 108.800 0.065 0.000 2.199 23 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 23 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 23 G C 0.657 175.577 174.900 0.033 0.000 0.982 23 G CA -0.168 44.963 45.100 0.051 0.000 0.632 23 G HN 0.573 nan 8.290 nan 0.000 0.529 24 N N 0.372 119.091 118.700 0.032 0.000 2.351 24 N HA 0.283 5.022 4.740 -0.002 0.000 0.254 24 N C 0.605 176.118 175.510 0.006 0.000 1.241 24 N CA -0.033 53.025 53.050 0.013 0.000 0.883 24 N CB 0.506 38.997 38.487 0.007 0.000 1.202 24 N HN 0.433 nan 8.380 nan 0.000 0.512 25 L N 0.972 122.202 121.223 0.012 0.000 2.436 25 L HA 0.258 4.596 4.340 -0.002 0.000 0.265 25 L C 1.389 178.231 176.870 -0.048 0.000 1.168 25 L CA -0.288 54.541 54.840 -0.019 0.000 0.815 25 L CB 0.492 42.559 42.059 0.014 0.000 1.109 25 L HN 0.078 nan 8.230 nan 0.000 0.462 26 T N -1.961 112.533 114.554 -0.101 0.000 2.824 26 T HA 0.175 4.524 4.350 -0.002 0.000 0.277 26 T C 0.842 175.494 174.700 -0.079 0.000 0.975 26 T CA -0.745 61.299 62.100 -0.093 0.000 0.966 26 T CB 1.528 70.318 68.868 -0.130 0.000 1.054 26 T HN 0.487 nan 8.240 nan 0.000 0.533 27 K N 0.256 120.620 120.400 -0.059 0.000 2.057 27 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 27 K C 2.265 178.836 176.600 -0.048 0.000 1.049 27 K CA 1.449 57.712 56.287 -0.040 0.000 0.931 27 K CB -0.467 32.015 32.500 -0.030 0.000 0.714 27 K HN 0.616 nan 8.250 nan 0.000 0.440 28 E N 0.585 120.740 120.200 -0.076 0.000 2.077 28 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 28 E C 2.112 178.650 176.600 -0.102 0.000 0.989 28 E CA 1.313 57.665 56.400 -0.080 0.000 0.800 28 E CB -0.109 29.531 29.700 -0.101 0.000 0.746 28 E HN 0.488 nan 8.360 nan 0.000 0.452 29 Q N 0.331 120.000 119.800 -0.217 0.000 2.124 29 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 29 Q C 2.128 178.144 176.000 0.026 0.000 0.977 29 Q CA 1.172 56.798 55.803 -0.295 0.000 0.850 29 Q CB -0.079 28.302 28.738 -0.596 0.000 0.901 29 Q HN 0.337 nan 8.270 nan 0.000 0.429 30 E N 0.709 120.914 120.200 0.008 0.000 2.051 30 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 30 E C 1.829 178.469 176.600 0.068 0.000 0.991 30 E CA 1.152 57.584 56.400 0.053 0.000 0.799 30 E CB 0.123 29.837 29.700 0.024 0.000 0.748 30 E HN 0.376 nan 8.360 nan 0.000 0.449 31 E N 0.281 120.507 120.200 0.043 0.000 2.106 31 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 31 E C 2.038 178.686 176.600 0.080 0.000 0.984 31 E CA 0.786 57.215 56.400 0.048 0.000 0.806 31 E CB -0.099 29.616 29.700 0.025 0.000 0.750 31 E HN 0.215 nan 8.360 nan 0.000 0.458 32 A N 1.454 124.339 122.820 0.108 0.000 1.933 32 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 32 A C 2.184 179.888 177.584 0.200 0.000 1.175 32 A CA 1.050 53.184 52.037 0.162 0.000 0.628 32 A CB -0.476 18.690 19.000 0.276 0.000 0.814 32 A HN 0.226 nan 8.150 nan 0.000 0.444 33 L N -0.151 121.208 121.223 0.227 0.000 2.056 33 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 33 L C 2.231 179.196 176.870 0.159 0.000 1.078 33 L CA 1.673 56.651 54.840 0.230 0.000 0.749 33 L CB -0.598 41.586 42.059 0.208 0.000 0.901 33 L HN 0.400 nan 8.230 nan 0.000 0.433 34 L N -0.897 120.389 121.223 0.106 0.000 2.083 34 L HA -0.195 4.143 4.340 -0.002 0.000 0.209 34 L C 2.603 179.508 176.870 0.058 0.000 1.083 34 L CA 1.312 56.188 54.840 0.060 0.000 0.752 34 L CB -0.623 41.463 42.059 0.044 0.000 0.899 34 L HN 0.376 nan 8.230 nan 0.000 0.433 35 Q N -0.073 119.779 119.800 0.087 0.000 2.123 35 Q HA -0.209 4.130 4.340 -0.002 0.000 0.199 35 Q C 2.025 178.101 176.000 0.128 0.000 0.966 35 Q CA 1.610 57.464 55.803 0.084 0.000 0.845 35 Q CB -0.325 28.461 28.738 0.080 0.000 0.907 35 Q HN 0.367 nan 8.270 nan 0.000 0.439 36 F N 1.004 120.925 119.950 -0.048 0.000 2.102 36 F HA -0.068 4.457 4.527 -0.002 0.000 0.298 36 F C 2.268 177.973 175.800 -0.158 0.000 1.105 36 F CA 1.881 59.817 58.000 -0.107 0.000 1.239 36 F CB -0.570 38.363 39.000 -0.111 0.000 0.991 36 F HN 0.140 nan 8.300 nan 0.000 0.474 37 R N -0.421 119.980 120.500 -0.164 0.000 2.096 37 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 37 R C 2.581 178.770 176.300 -0.185 0.000 1.127 37 R CA 1.503 57.424 56.100 -0.300 0.000 0.968 37 R CB -0.666 29.528 30.300 -0.176 0.000 0.861 37 R HN 0.336 nan 8.270 nan 0.000 0.440 38 S N 0.252 115.905 115.700 -0.079 0.000 2.368 38 S HA -0.107 4.361 4.470 -0.002 0.000 0.225 38 S C 1.909 176.483 174.600 -0.043 0.000 1.030 38 S CA 1.314 59.487 58.200 -0.045 0.000 0.999 38 S CB -0.179 63.016 63.200 -0.009 0.000 0.844 38 S HN 0.388 nan 8.310 nan 0.000 0.459 39 I N 1.123 121.672 120.570 -0.034 0.000 2.202 39 I HA -0.170 3.998 4.170 -0.002 0.000 0.242 39 I C 2.224 178.318 176.117 -0.037 0.000 1.091 39 I CA 1.108 62.401 61.300 -0.011 0.000 1.368 39 I CB -0.375 37.648 38.000 0.040 0.000 1.058 39 I HN 0.309 nan 8.210 nan 0.000 0.410 40 L N -0.199 120.926 121.223 -0.163 0.000 2.046 40 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 40 L C 2.531 179.412 176.870 0.018 0.000 1.077 40 L CA 1.014 55.761 54.840 -0.153 0.000 0.747 40 L CB -0.565 41.117 42.059 -0.628 0.000 0.896 40 L HN 0.233 nan 8.230 nan 0.000 0.432 41 L N -0.130 121.055 121.223 -0.063 0.000 2.083 41 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 41 L C 2.567 179.429 176.870 -0.013 0.000 1.083 41 L CA 1.612 56.435 54.840 -0.029 0.000 0.752 41 L CB -0.837 41.193 42.059 -0.048 0.000 0.899 41 L HN 0.303 nan 8.230 nan 0.000 0.433 42 E N -0.101 120.093 120.200 -0.009 0.000 2.204 42 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 42 E C 1.484 178.082 176.600 -0.002 0.000 0.989 42 E CA 0.813 57.209 56.400 -0.005 0.000 0.824 42 E CB 0.151 29.852 29.700 0.001 0.000 0.756 42 E HN 0.437 nan 8.360 nan 0.000 0.477 43 K N 0.267 120.685 120.400 0.029 0.000 2.458 43 K HA 0.027 4.346 4.320 -0.002 0.000 0.194 43 K C 0.151 176.654 176.600 -0.162 0.000 1.024 43 K CA 0.127 56.419 56.287 0.009 0.000 1.108 43 K CB 0.155 32.764 32.500 0.181 0.000 0.846 43 K HN 0.040 nan 8.250 nan 0.000 0.518 44 N N -0.068 118.560 118.700 -0.120 0.000 2.815 44 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 44 N C -1.475 173.877 175.510 -0.263 0.000 1.114 44 N CA 0.523 53.468 53.050 -0.175 0.000 0.717 44 N CB -1.431 36.946 38.487 -0.184 0.000 1.074 44 N HN 0.195 nan 8.380 nan 0.000 0.555 45 Y N 0.064 120.348 120.300 -0.026 0.000 2.320 45 Y HA 0.410 4.958 4.550 -0.002 0.000 0.324 45 Y C 1.689 177.577 175.900 -0.021 0.000 1.190 45 Y CA 0.027 58.128 58.100 0.001 0.000 1.215 45 Y CB 1.341 39.813 38.460 0.020 0.000 1.221 45 Y HN -0.012 nan 8.280 nan 0.000 0.486 46 K N 0.296 120.784 120.400 0.148 0.000 2.544 46 K HA 0.172 4.491 4.320 -0.002 0.000 0.213 46 K C -0.366 176.282 176.600 0.081 0.000 1.392 46 K CA 0.023 56.354 56.287 0.073 0.000 0.980 46 K CB 0.935 33.455 32.500 0.033 0.000 1.177 46 K HN 0.621 nan 8.250 nan 0.000 0.570 47 E N 1.209 121.483 120.200 0.124 0.000 2.227 47 E HA 0.360 4.708 4.350 -0.002 0.000 0.268 47 E C -0.724 175.967 176.600 0.151 0.000 0.990 47 E CA -0.711 55.755 56.400 0.109 0.000 0.856 47 E CB 1.265 31.021 29.700 0.093 0.000 1.159 47 E HN 0.007 nan 8.360 nan 0.000 0.401 48 R N 0.804 121.379 120.500 0.125 0.000 3.525 48 R HA -0.197 4.141 4.340 -0.002 0.000 0.276 48 R C 0.162 176.565 176.300 0.171 0.000 1.116 48 R CA 0.186 56.383 56.100 0.162 0.000 0.745 48 R CB -1.793 28.601 30.300 0.156 0.000 1.185 48 R HN 0.519 nan 8.270 nan 0.000 0.454 49 L N 0.632 121.890 121.223 0.057 0.000 2.818 49 L HA 0.116 4.454 4.340 -0.002 0.000 0.243 49 L C 0.967 177.810 176.870 -0.044 0.000 1.185 49 L CA -0.361 54.435 54.840 -0.072 0.000 0.988 49 L CB -0.094 41.896 42.059 -0.115 0.000 1.292 49 L HN 0.236 nan 8.230 nan 0.000 0.519 50 D N -0.954 119.459 120.400 0.023 0.000 2.357 50 D HA -0.053 4.585 4.640 -0.002 0.000 0.242 50 D C 0.137 176.465 176.300 0.046 0.000 1.153 50 D CA -0.372 53.645 54.000 0.028 0.000 0.918 50 D CB 1.519 42.345 40.800 0.043 0.000 1.181 50 D HN -0.080 nan 8.370 nan 0.000 0.435 51 D N 0.429 120.856 120.400 0.045 0.000 2.133 51 D HA -0.205 4.433 4.640 -0.002 0.000 0.195 51 D C 1.833 178.199 176.300 0.110 0.000 0.997 51 D CA 1.447 55.491 54.000 0.073 0.000 0.840 51 D CB -0.396 40.443 40.800 0.064 0.000 0.947 51 D HN 0.462 nan 8.370 nan 0.000 0.452 52 S N -0.298 115.467 115.700 0.108 0.000 2.353 52 S HA -0.167 4.302 4.470 -0.002 0.000 0.222 52 S C 2.056 176.763 174.600 0.178 0.000 1.035 52 S CA 2.133 60.416 58.200 0.137 0.000 1.025 52 S CB -0.405 62.879 63.200 0.139 0.000 0.902 52 S HN 0.224 nan 8.310 nan 0.000 0.440 53 T N 3.088 117.763 114.554 0.203 0.000 2.674 53 T HA -0.004 4.344 4.350 -0.002 0.000 0.265 53 T C 1.803 176.761 174.700 0.429 0.000 1.039 53 T CA 1.629 63.912 62.100 0.305 0.000 1.150 53 T CB -0.503 68.546 68.868 0.302 0.000 0.864 53 T HN 0.336 nan 8.240 nan 0.000 0.427 54 L N 0.407 121.807 121.223 0.295 0.000 2.083 54 L HA -0.018 4.321 4.340 -0.002 0.000 0.209 54 L C 2.489 179.579 176.870 0.368 0.000 1.083 54 L CA 1.056 56.101 54.840 0.340 0.000 0.752 54 L CB -0.657 41.454 42.059 0.087 0.000 0.899 54 L HN 0.254 nan 8.230 nan 0.000 0.433 55 L N -0.669 120.686 121.223 0.220 0.000 2.201 55 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 55 L C 2.815 179.713 176.870 0.047 0.000 1.105 55 L CA 0.920 55.827 54.840 0.112 0.000 0.775 55 L CB -0.397 41.751 42.059 0.148 0.000 0.913 55 L HN 0.227 nan 8.230 nan 0.000 0.440 56 R N -0.719 119.847 120.500 0.110 0.000 2.075 56 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 56 R C 2.270 178.499 176.300 -0.119 0.000 1.126 56 R CA 1.391 57.480 56.100 -0.020 0.000 0.963 56 R CB -0.306 29.960 30.300 -0.056 0.000 0.858 56 R HN 0.206 nan 8.270 nan 0.000 0.435 57 F N 0.862 120.816 119.950 0.007 0.000 2.146 57 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 57 F C 2.239 177.901 175.800 -0.230 0.000 1.096 57 F CA 1.055 59.040 58.000 -0.026 0.000 1.275 57 F CB -0.357 38.763 39.000 0.201 0.000 1.008 57 F HN -0.067 nan 8.300 nan 0.000 0.480 58 L N -0.442 120.668 121.223 -0.188 0.000 2.017 58 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 58 L C 2.638 179.079 176.870 -0.716 0.000 1.073 58 L CA 1.389 55.817 54.840 -0.687 0.000 0.745 58 L CB -0.560 40.831 42.059 -1.113 0.000 0.894 58 L HN 0.035 nan 8.230 nan 0.000 0.432 59 R N -0.136 120.064 120.500 -0.500 0.000 2.091 59 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 59 R C 2.306 178.519 176.300 -0.145 0.000 1.136 59 R CA 1.352 57.324 56.100 -0.213 0.000 0.959 59 R CB -0.526 29.745 30.300 -0.048 0.000 0.856 59 R HN 0.357 nan 8.270 nan 0.000 0.437 60 A N 0.822 123.539 122.820 -0.172 0.000 2.125 60 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 60 A C 1.466 178.970 177.584 -0.132 0.000 1.156 60 A CA 1.157 53.100 52.037 -0.156 0.000 0.671 60 A CB 0.039 18.912 19.000 -0.212 0.000 0.794 60 A HN 0.086 nan 8.150 nan 0.000 0.459 61 R N -0.937 119.473 120.500 -0.149 0.000 2.662 61 R HA 0.182 4.521 4.340 -0.002 0.000 0.396 61 R C -0.503 175.743 176.300 -0.089 0.000 1.096 61 R CA -0.076 55.952 56.100 -0.120 0.000 1.081 61 R CB -0.186 30.033 30.300 -0.135 0.000 1.382 61 R HN 0.579 nan 8.270 nan 0.000 0.580 62 K N 0.535 120.907 120.400 -0.047 0.000 3.071 62 K HA -0.225 4.094 4.320 -0.002 0.000 0.262 62 K C -0.624 176.086 176.600 0.184 0.000 0.977 62 K CA 0.788 57.125 56.287 0.083 0.000 0.721 62 K CB -1.697 30.833 32.500 0.050 0.000 1.293 62 K HN 0.233 nan 8.250 nan 0.000 0.475 63 F N -1.354 118.548 119.950 -0.079 0.000 3.006 63 F HA -0.270 4.255 4.527 -0.002 0.000 0.289 63 F C 0.760 176.490 175.800 -0.118 0.000 0.772 63 F CA 1.358 59.298 58.000 -0.099 0.000 1.162 63 F CB -0.862 38.101 39.000 -0.062 0.000 1.382 63 F HN 0.376 nan 8.300 nan 0.000 0.406 64 D N 1.754 122.127 120.400 -0.044 0.000 2.344 64 D HA 0.169 4.807 4.640 -0.002 0.000 0.253 64 D C 1.316 177.525 176.300 -0.152 0.000 1.255 64 D CA -0.001 53.963 54.000 -0.060 0.000 0.894 64 D CB 0.315 41.081 40.800 -0.056 0.000 1.067 64 D HN 0.335 nan 8.370 nan 0.000 0.492 65 I N 3.365 123.852 120.570 -0.138 0.000 2.208 65 I HA -0.321 3.847 4.170 -0.002 0.000 0.245 65 I C 2.072 178.082 176.117 -0.178 0.000 1.097 65 I CA 0.608 61.776 61.300 -0.221 0.000 1.363 65 I CB -0.237 37.708 38.000 -0.093 0.000 1.051 65 I HN 0.382 nan 8.210 nan 0.000 0.413 66 N N 1.225 119.874 118.700 -0.085 0.000 2.084 66 N HA -0.151 4.587 4.740 -0.002 0.000 0.190 66 N C 1.937 177.415 175.510 -0.052 0.000 1.030 66 N CA 1.774 54.797 53.050 -0.044 0.000 0.849 66 N CB -0.386 38.088 38.487 -0.021 0.000 1.012 66 N HN 0.384 nan 8.380 nan 0.000 0.423 67 A N 0.553 123.327 122.820 -0.075 0.000 1.930 67 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 67 A C 2.494 180.033 177.584 -0.076 0.000 1.175 67 A CA 1.583 53.582 52.037 -0.064 0.000 0.627 67 A CB -0.566 18.392 19.000 -0.069 0.000 0.815 67 A HN 0.262 nan 8.150 nan 0.000 0.443 68 S N -0.462 115.122 115.700 -0.193 0.000 2.383 68 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 68 S C 1.868 176.436 174.600 -0.055 0.000 1.026 68 S CA 1.322 59.358 58.200 -0.275 0.000 0.981 68 S CB -0.381 62.294 63.200 -0.876 0.000 0.818 68 S HN 0.338 nan 8.310 nan 0.000 0.472 69 V N 2.033 121.944 119.914 -0.005 0.000 2.307 69 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 69 V C 2.310 178.490 176.094 0.144 0.000 1.045 69 V CA 1.696 64.134 62.300 0.229 0.000 1.024 69 V CB -0.678 31.239 31.823 0.157 0.000 0.651 69 V HN 0.493 nan 8.190 nan 0.000 0.449 70 E N -0.418 119.831 120.200 0.081 0.000 2.085 70 E HA -0.293 4.055 4.350 -0.002 0.000 0.194 70 E C 2.157 178.812 176.600 0.091 0.000 0.994 70 E CA 1.792 58.236 56.400 0.072 0.000 0.801 70 E CB -0.247 29.476 29.700 0.039 0.000 0.743 70 E HN 0.556 nan 8.360 nan 0.000 0.453 71 M N 0.101 119.769 119.600 0.113 0.000 2.117 71 M HA -0.162 4.316 4.480 -0.002 0.000 0.262 71 M C 2.082 178.507 176.300 0.209 0.000 1.065 71 M CA 1.388 56.788 55.300 0.168 0.000 1.114 71 M CB -0.057 32.677 32.600 0.223 0.000 1.361 71 M HN 0.111 nan 8.290 nan 0.000 0.408 72 F N 0.272 120.180 119.950 -0.070 0.000 2.102 72 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 72 F C 1.910 177.520 175.800 -0.316 0.000 1.105 72 F CA 1.740 59.447 58.000 -0.488 0.000 1.239 72 F CB -0.551 38.067 39.000 -0.637 0.000 0.991 72 F HN -0.099 nan 8.300 nan 0.000 0.474 73 V N 0.590 120.530 119.914 0.043 0.000 2.332 73 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 73 V C 2.219 178.328 176.094 0.025 0.000 1.055 73 V CA 2.433 64.736 62.300 0.004 0.000 1.038 73 V CB -0.715 31.169 31.823 0.101 0.000 0.651 73 V HN 0.385 nan 8.190 nan 0.000 0.450 74 E N -0.430 119.807 120.200 0.061 0.000 2.072 74 E HA -0.172 4.176 4.350 -0.002 0.000 0.191 74 E C 2.287 178.967 176.600 0.133 0.000 0.985 74 E CA 1.700 58.167 56.400 0.113 0.000 0.801 74 E CB -0.316 29.464 29.700 0.133 0.000 0.750 74 E HN 0.574 nan 8.360 nan 0.000 0.452 75 T N 1.373 115.983 114.554 0.094 0.000 2.708 75 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 75 T C 1.611 176.284 174.700 -0.044 0.000 1.037 75 T CA 1.083 63.239 62.100 0.093 0.000 1.146 75 T CB -0.144 68.773 68.868 0.081 0.000 0.865 75 T HN 0.098 nan 8.240 nan 0.000 0.435 76 E N 1.108 121.184 120.200 -0.207 0.000 2.110 76 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 76 E C 2.470 179.068 176.600 -0.003 0.000 0.988 76 E CA 0.875 57.189 56.400 -0.143 0.000 0.804 76 E CB -0.221 29.404 29.700 -0.126 0.000 0.745 76 E HN 0.443 nan 8.360 nan 0.000 0.458 77 R N -0.462 120.064 120.500 0.044 0.000 2.073 77 R HA -0.157 4.181 4.340 -0.002 0.000 0.234 77 R C 2.199 178.517 176.300 0.029 0.000 1.134 77 R CA 1.443 57.577 56.100 0.057 0.000 0.952 77 R CB -0.566 29.786 30.300 0.087 0.000 0.850 77 R HN 0.261 nan 8.270 nan 0.000 0.433 78 W N 2.084 123.270 121.300 -0.189 0.000 2.335 78 W HA -0.194 4.464 4.660 -0.003 0.000 0.311 78 W C 2.087 178.464 176.519 -0.237 0.000 1.213 78 W CA 1.438 58.590 57.345 -0.321 0.000 1.274 78 W CB -0.167 28.780 29.460 -0.854 0.000 1.148 78 W HN -0.086 nan 8.180 nan 0.000 0.498 79 R N -0.075 120.302 120.500 -0.206 0.000 2.103 79 R HA -0.222 4.117 4.340 -0.002 0.000 0.242 79 R C 2.313 178.435 176.300 -0.297 0.000 1.142 79 R CA 1.762 57.651 56.100 -0.351 0.000 0.960 79 R CB -0.783 29.468 30.300 -0.081 0.000 0.858 79 R HN 0.290 nan 8.270 nan 0.000 0.439 80 E N 0.887 120.981 120.200 -0.176 0.000 2.046 80 E HA -0.171 4.177 4.350 -0.002 0.000 0.190 80 E C 1.576 178.086 176.600 -0.150 0.000 0.982 80 E CA 1.134 57.460 56.400 -0.122 0.000 0.800 80 E CB 0.221 29.886 29.700 -0.057 0.000 0.756 80 E HN 0.221 nan 8.360 nan 0.000 0.449 81 E N -0.298 119.804 120.200 -0.163 0.000 2.152 81 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 81 E C 1.819 178.301 176.600 -0.196 0.000 0.983 81 E CA 0.647 56.964 56.400 -0.138 0.000 0.818 81 E CB -0.369 29.285 29.700 -0.076 0.000 0.758 81 E HN 0.378 nan 8.360 nan 0.000 0.467 82 Y N 0.309 120.286 120.300 -0.538 0.000 2.420 82 Y HA 0.124 4.673 4.550 -0.003 0.000 0.292 82 Y C 1.341 176.993 175.900 -0.413 0.000 1.119 82 Y CA 1.330 59.073 58.100 -0.595 0.000 1.229 82 Y CB 0.507 38.206 38.460 -1.269 0.000 1.026 82 Y HN 0.146 nan 8.280 nan 0.000 0.554 83 G N -0.510 108.117 108.800 -0.287 0.000 2.131 83 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.223 83 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.223 83 G C 1.136 175.968 174.900 -0.115 0.000 0.990 83 G CA 0.292 45.272 45.100 -0.201 0.000 0.671 83 G HN 0.759 nan 8.290 nan 0.000 0.521 84 A N 0.367 123.109 122.820 -0.131 0.000 1.972 84 A HA -0.028 4.291 4.320 -0.002 0.000 0.219 84 A C 2.170 179.773 177.584 0.033 0.000 1.169 84 A CA 2.058 54.090 52.037 -0.008 0.000 0.635 84 A CB -0.352 18.593 19.000 -0.091 0.000 0.810 84 A HN 0.477 nan 8.150 nan 0.000 0.446 85 N N -0.149 118.542 118.700 -0.015 0.000 2.364 85 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 85 N C 1.281 176.808 175.510 0.029 0.000 1.022 85 N CA 1.846 54.906 53.050 0.016 0.000 0.883 85 N CB -0.254 38.230 38.487 -0.006 0.000 0.965 85 N HN 0.708 nan 8.380 nan 0.000 0.438 86 T N -3.004 111.560 114.554 0.016 0.000 3.145 86 T HA 0.298 4.647 4.350 -0.002 0.000 0.281 86 T C 1.537 176.265 174.700 0.048 0.000 1.003 86 T CA -0.395 61.722 62.100 0.028 0.000 0.901 86 T CB -0.189 68.682 68.868 0.005 0.000 1.112 86 T HN 0.013 nan 8.240 nan 0.000 0.535 87 I N 1.069 121.676 120.570 0.062 0.000 2.208 87 I HA -0.094 4.075 4.170 -0.002 0.000 0.245 87 I C 2.007 178.204 176.117 0.133 0.000 1.097 87 I CA 1.526 62.878 61.300 0.086 0.000 1.363 87 I CB -0.014 38.054 38.000 0.113 0.000 1.051 87 I HN 0.289 nan 8.210 nan 0.000 0.413 88 I N 0.417 121.076 120.570 0.148 0.000 2.252 88 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 88 I C 2.508 178.747 176.117 0.202 0.000 1.102 88 I CA 1.493 62.917 61.300 0.206 0.000 1.385 88 I CB -0.555 37.570 38.000 0.207 0.000 1.064 88 I HN 0.346 nan 8.210 nan 0.000 0.414 89 E N 1.335 121.612 120.200 0.129 0.000 2.058 89 E HA -0.274 4.074 4.350 -0.002 0.000 0.194 89 E C 1.560 178.199 176.600 0.066 0.000 0.997 89 E CA 1.774 58.225 56.400 0.085 0.000 0.801 89 E CB 0.046 29.780 29.700 0.057 0.000 0.746 89 E HN 0.416 nan 8.360 nan 0.000 0.450 90 D N -0.286 120.158 120.400 0.074 0.000 2.178 90 D HA -0.169 4.470 4.640 -0.002 0.000 0.202 90 D C 1.690 178.041 176.300 0.086 0.000 0.974 90 D CA 0.857 54.891 54.000 0.057 0.000 0.841 90 D CB -0.464 40.362 40.800 0.043 0.000 0.953 90 D HN 0.350 nan 8.370 nan 0.000 0.478 91 Y N 2.047 122.357 120.300 0.016 0.000 2.145 91 Y HA -0.145 4.404 4.550 -0.003 0.000 0.286 91 Y C 1.925 177.831 175.900 0.011 0.000 1.145 91 Y CA 1.572 59.681 58.100 0.015 0.000 1.148 91 Y CB -0.324 38.148 38.460 0.021 0.000 0.981 91 Y HN -0.068 nan 8.280 nan 0.000 0.507 92 E N -0.077 119.960 120.200 -0.272 0.000 2.153 92 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 92 E C 1.719 178.185 176.600 -0.224 0.000 0.988 92 E CA 1.087 57.276 56.400 -0.351 0.000 0.811 92 E CB -0.190 29.435 29.700 -0.125 0.000 0.746 92 E HN 0.512 nan 8.360 nan 0.000 0.466 93 N N 0.798 119.426 118.700 -0.121 0.000 2.309 93 N HA -0.104 4.634 4.740 -0.002 0.000 0.182 93 N C 0.819 176.278 175.510 -0.085 0.000 1.018 93 N CA 0.803 53.806 53.050 -0.077 0.000 0.876 93 N CB 0.027 38.492 38.487 -0.036 0.000 0.972 93 N HN 0.043 nan 8.380 nan 0.000 0.434 94 N N 0.262 118.897 118.700 -0.107 0.000 2.497 94 N HA 0.125 4.863 4.740 -0.002 0.000 0.284 94 N C 0.816 176.251 175.510 -0.125 0.000 1.459 94 N CA -0.115 52.890 53.050 -0.075 0.000 0.899 94 N CB 0.356 38.836 38.487 -0.013 0.000 1.316 94 N HN -0.029 nan 8.380 nan 0.000 0.500 95 K N 0.274 120.510 120.400 -0.274 0.000 2.001 95 K HA -0.162 4.156 4.320 -0.002 0.000 0.214 95 K C 1.039 177.568 176.600 -0.119 0.000 1.050 95 K CA 1.476 57.527 56.287 -0.394 0.000 0.934 95 K CB 0.187 32.415 32.500 -0.453 0.000 0.718 95 K HN 0.169 nan 8.250 nan 0.000 0.443 96 E N 0.210 120.365 120.200 -0.076 0.000 2.086 96 E HA -0.248 4.100 4.350 -0.002 0.000 0.200 96 E C 1.979 178.597 176.600 0.030 0.000 1.012 96 E CA 1.569 57.961 56.400 -0.014 0.000 0.812 96 E CB -0.502 29.188 29.700 -0.018 0.000 0.743 96 E HN 0.477 nan 8.360 nan 0.000 0.453 97 A N 1.793 124.628 122.820 0.026 0.000 1.877 97 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 97 A C 2.076 179.714 177.584 0.089 0.000 1.186 97 A CA 1.502 53.570 52.037 0.052 0.000 0.620 97 A CB -0.314 18.709 19.000 0.039 0.000 0.822 97 A HN 0.114 nan 8.150 nan 0.000 0.443 98 E N 0.664 120.934 120.200 0.116 0.000 2.038 98 E HA -0.198 4.150 4.350 -0.002 0.000 0.195 98 E C 1.597 178.315 176.600 0.198 0.000 1.000 98 E CA 1.480 57.997 56.400 0.195 0.000 0.803 98 E CB -0.620 29.313 29.700 0.388 0.000 0.750 98 E HN 0.584 nan 8.360 nan 0.000 0.448 99 D N 1.082 121.609 120.400 0.212 0.000 2.123 99 D HA -0.149 4.489 4.640 -0.002 0.000 0.196 99 D C 1.891 178.308 176.300 0.194 0.000 0.992 99 D CA 1.079 55.197 54.000 0.196 0.000 0.833 99 D CB -0.221 40.682 40.800 0.172 0.000 0.954 99 D HN 0.193 nan 8.370 nan 0.000 0.455 100 K N 0.470 120.966 120.400 0.160 0.000 2.032 100 K HA -0.147 4.171 4.320 -0.002 0.000 0.209 100 K C 1.960 178.652 176.600 0.154 0.000 1.048 100 K CA 1.000 57.382 56.287 0.157 0.000 0.927 100 K CB 0.022 32.592 32.500 0.116 0.000 0.712 100 K HN 0.126 nan 8.250 nan 0.000 0.441 101 E N 0.550 120.830 120.200 0.133 0.000 2.106 101 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 101 E C 2.008 178.691 176.600 0.140 0.000 0.984 101 E CA 0.914 57.385 56.400 0.119 0.000 0.806 101 E CB -0.149 29.611 29.700 0.099 0.000 0.750 101 E HN 0.102 nan 8.360 nan 0.000 0.458 102 R N 1.155 121.750 120.500 0.159 0.000 2.092 102 R HA 0.025 4.364 4.340 -0.002 0.000 0.231 102 R C 2.265 178.759 176.300 0.324 0.000 1.119 102 R CA 0.804 57.015 56.100 0.184 0.000 0.970 102 R CB -0.649 29.709 30.300 0.097 0.000 0.864 102 R HN 0.179 nan 8.270 nan 0.000 0.440 103 I N 0.405 121.194 120.570 0.366 0.000 2.394 103 I HA -0.258 3.911 4.170 -0.002 0.000 0.251 103 I C 1.848 178.128 176.117 0.273 0.000 1.136 103 I CA 1.284 62.846 61.300 0.437 0.000 1.425 103 I CB -0.170 38.049 38.000 0.365 0.000 1.079 103 I HN 0.153 nan 8.210 nan 0.000 0.425 104 K N 0.203 120.712 120.400 0.181 0.000 2.147 104 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 104 K C 1.811 178.451 176.600 0.067 0.000 1.049 104 K CA 1.151 57.500 56.287 0.104 0.000 0.936 104 K CB -0.042 32.510 32.500 0.087 0.000 0.722 104 K HN 0.158 nan 8.250 nan 0.000 0.446 105 L N 0.046 121.325 121.223 0.094 0.000 2.529 105 L HA 0.160 4.499 4.340 -0.002 0.000 0.223 105 L C 1.913 178.798 176.870 0.024 0.000 1.113 105 L CA 0.501 55.380 54.840 0.064 0.000 0.861 105 L CB -0.119 41.999 42.059 0.099 0.000 1.012 105 L HN 0.044 nan 8.230 nan 0.000 0.461 106 A N -0.157 122.685 122.820 0.038 0.000 1.873 106 A HA -0.322 3.997 4.320 -0.002 0.000 0.218 106 A C 2.401 179.658 177.584 -0.544 0.000 1.193 106 A CA 2.312 54.288 52.037 -0.102 0.000 0.629 106 A CB -0.532 18.436 19.000 -0.053 0.000 0.826 106 A HN 0.407 nan 8.150 nan 0.000 0.447 107 K N -1.087 118.798 120.400 -0.858 0.000 2.057 107 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 107 K C 2.154 178.416 176.600 -0.563 0.000 1.049 107 K CA 1.690 57.197 56.287 -1.300 0.000 0.931 107 K CB -0.227 31.726 32.500 -0.912 0.000 0.714 107 K HN 0.557 nan 8.250 nan 0.000 0.440 108 M N -0.436 118.998 119.600 -0.277 0.000 2.254 108 M HA -0.125 4.354 4.480 -0.002 0.000 0.265 108 M C -0.158 176.147 176.300 0.008 0.000 1.066 108 M CA 1.176 56.407 55.300 -0.115 0.000 1.123 108 M CB 0.335 32.896 32.600 -0.066 0.000 1.388 108 M HN 0.077 nan 8.290 nan 0.000 0.425 109 Y N 1.356 121.580 120.300 -0.127 0.000 2.662 109 Y HA 0.503 5.052 4.550 -0.002 0.000 0.358 109 Y C -2.851 173.050 175.900 0.003 0.000 1.041 109 Y CA -3.898 54.174 58.100 -0.047 0.000 1.184 109 Y CB 0.097 38.543 38.460 -0.024 0.000 1.114 109 Y HN 0.013 nan 8.280 nan 0.000 0.650 110 P HA 0.160 nan 4.420 nan 0.000 0.263 110 P C -1.155 176.231 177.300 0.142 0.000 1.195 110 P CA 0.646 63.861 63.100 0.192 0.000 0.762 110 P CB 0.427 32.303 31.700 0.294 0.000 0.799 111 Q N 3.198 123.091 119.800 0.155 0.000 2.295 111 Q HA 0.477 4.815 4.340 -0.002 0.000 0.259 111 Q C -1.191 174.952 176.000 0.238 0.000 0.966 111 Q CA -0.703 55.075 55.803 -0.041 0.000 0.763 111 Q CB 1.553 30.218 28.738 -0.121 0.000 1.283 111 Q HN 0.496 nan 8.270 nan 0.000 0.445 112 Y N -0.968 119.277 120.300 -0.091 0.000 2.552 112 Y HA 0.578 5.127 4.550 -0.002 0.000 0.337 112 Y C -1.765 174.261 175.900 0.210 0.000 1.094 112 Y CA -1.458 56.755 58.100 0.189 0.000 1.028 112 Y CB 0.769 39.385 38.460 0.261 0.000 1.321 112 Y HN 0.373 nan 8.280 nan 0.000 0.456 113 Y N 1.488 122.136 120.300 0.581 0.000 2.310 113 Y HA 0.510 5.059 4.550 -0.003 0.000 0.326 113 Y C -0.260 176.074 175.900 0.723 0.000 1.151 113 Y CA 0.016 58.492 58.100 0.626 0.000 1.195 113 Y CB 1.246 40.113 38.460 0.680 0.000 1.210 113 Y HN 0.836 nan 8.280 nan 0.000 0.483 114 H N 3.645 123.124 119.070 0.681 0.000 3.162 114 H HA 0.298 4.852 4.556 -0.003 0.000 0.309 114 H C -0.458 175.097 175.328 0.377 0.000 1.156 114 H CA -0.438 55.878 56.048 0.447 0.000 1.586 114 H CB -0.313 29.747 29.762 0.497 0.000 1.740 114 H HN 0.763 nan 8.280 nan 0.000 0.525 115 H N 0.250 119.342 119.070 0.037 0.000 1.452 115 H HA -0.205 4.349 4.556 -0.003 0.000 0.090 115 H C -0.262 175.149 175.328 0.139 0.000 2.690 115 H CA 1.372 57.396 56.048 -0.039 0.000 1.901 115 H CB -1.402 28.290 29.762 -0.117 0.000 2.257 115 H HN 0.536 nan 8.280 nan 0.000 0.961 116 V N -0.817 119.259 119.914 0.270 0.000 3.167 116 V HA 0.597 4.715 4.120 -0.002 0.000 0.310 116 V C 0.001 176.196 176.094 0.169 0.000 1.207 116 V CA -0.173 62.257 62.300 0.216 0.000 1.059 116 V CB 2.324 34.232 31.823 0.141 0.000 1.079 116 V HN 0.960 nan 8.190 nan 0.000 0.446 117 D N 0.139 120.627 120.400 0.147 0.000 2.506 117 D HA 0.309 4.947 4.640 -0.002 0.000 0.272 117 D C 0.666 177.017 176.300 0.085 0.000 1.214 117 D CA -0.498 53.569 54.000 0.112 0.000 1.067 117 D CB 0.841 41.709 40.800 0.114 0.000 1.117 117 D HN 0.596 nan 8.370 nan 0.000 0.578 118 K N -1.042 119.398 120.400 0.067 0.000 2.360 118 K HA -0.065 4.254 4.320 -0.002 0.000 0.201 118 K C 0.360 176.996 176.600 0.060 0.000 1.046 118 K CA 1.021 57.339 56.287 0.052 0.000 0.945 118 K CB 0.026 32.549 32.500 0.038 0.000 0.750 118 K HN 0.375 nan 8.250 nan 0.000 0.464 119 D N -0.881 119.563 120.400 0.073 0.000 2.369 119 D HA 0.065 4.703 4.640 -0.002 0.000 0.211 119 D C 0.952 177.310 176.300 0.096 0.000 1.077 119 D CA 0.537 54.586 54.000 0.081 0.000 0.842 119 D CB 1.131 41.976 40.800 0.076 0.000 0.947 119 D HN 0.337 nan 8.370 nan 0.000 0.509 120 G N 1.776 110.630 108.800 0.091 0.000 2.157 120 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.239 120 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.239 120 G C 0.330 175.303 174.900 0.122 0.000 0.982 120 G CA -0.461 44.690 45.100 0.086 0.000 0.650 120 G HN 0.244 nan 8.290 nan 0.000 0.527 121 R N 0.724 121.315 120.500 0.150 0.000 2.490 121 R HA 0.389 4.727 4.340 -0.002 0.000 0.280 121 R C -2.474 173.985 176.300 0.265 0.000 1.077 121 R CA -1.569 54.653 56.100 0.204 0.000 1.065 121 R CB 0.375 30.794 30.300 0.198 0.000 1.003 121 R HN 0.093 nan 8.270 nan 0.000 0.470 122 P HA -0.061 nan 4.420 nan 0.000 0.268 122 P C -0.889 176.700 177.300 0.482 0.000 1.204 122 P CA -0.106 63.309 63.100 0.526 0.000 0.768 122 P CB 0.459 32.497 31.700 0.563 0.000 0.842 123 L N 5.983 127.492 121.223 0.476 0.000 2.260 123 L HA 0.377 4.715 4.340 -0.002 0.000 0.289 123 L C -1.115 175.862 176.870 0.178 0.000 1.057 123 L CA -0.576 54.407 54.840 0.238 0.000 0.811 123 L CB -0.432 41.788 42.059 0.268 0.000 1.184 123 L HN 0.265 nan 8.230 nan 0.000 0.429 124 Y N 5.378 125.467 120.300 -0.351 0.000 2.352 124 Y HA 0.629 5.178 4.550 -0.002 0.000 0.339 124 Y C -1.404 173.987 175.900 -0.848 0.000 0.992 124 Y CA -0.985 56.746 58.100 -0.615 0.000 1.100 124 Y CB 1.104 39.160 38.460 -0.673 0.000 1.192 124 Y HN 0.489 nan 8.280 nan 0.000 0.458 125 F N 3.760 122.985 119.950 -1.208 0.000 2.508 125 F HA 0.552 5.078 4.527 -0.002 0.000 0.325 125 F C -0.338 174.744 175.800 -1.195 0.000 1.090 125 F CA -0.795 56.516 58.000 -1.149 0.000 0.945 125 F CB 1.950 40.176 39.000 -1.289 0.000 1.156 125 F HN 0.377 nan 8.300 nan 0.000 0.463 126 E N 1.987 121.880 120.200 -0.512 0.000 2.278 126 E HA 0.304 4.652 4.350 -0.002 0.000 0.272 126 E C -1.441 175.160 176.600 0.002 0.000 0.890 126 E CA -0.816 55.448 56.400 -0.226 0.000 0.770 126 E CB 2.550 32.189 29.700 -0.102 0.000 1.212 126 E HN 0.619 nan 8.360 nan 0.000 0.415 127 E N 2.824 123.113 120.200 0.147 0.000 2.176 127 E HA 0.246 4.594 4.350 -0.002 0.000 0.267 127 E C -0.129 176.561 176.600 0.151 0.000 0.893 127 E CA -0.446 56.041 56.400 0.146 0.000 0.761 127 E CB 1.590 31.395 29.700 0.175 0.000 1.133 127 E HN 0.214 nan 8.360 nan 0.000 0.409 128 L N 1.802 123.052 121.223 0.045 0.000 2.731 128 L HA 0.204 4.543 4.340 -0.002 0.000 0.240 128 L C 1.975 178.807 176.870 -0.063 0.000 1.120 128 L CA 0.520 55.330 54.840 -0.050 0.000 0.913 128 L CB 0.088 42.102 42.059 -0.075 0.000 1.213 128 L HN 0.789 nan 8.230 nan 0.000 0.515 129 G N -0.258 108.521 108.800 -0.035 0.000 2.448 129 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.219 129 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.219 129 G C 1.488 176.360 174.900 -0.047 0.000 1.127 129 G CA 0.746 45.819 45.100 -0.045 0.000 0.766 129 G HN 0.468 nan 8.290 nan 0.000 0.552 130 G N -0.051 108.724 108.800 -0.042 0.000 2.985 130 G HA2 0.235 4.194 3.960 -0.002 0.000 0.209 130 G HA3 0.235 4.194 3.960 -0.002 0.000 0.209 130 G C 0.600 175.461 174.900 -0.065 0.000 1.165 130 G CA -0.507 44.563 45.100 -0.050 0.000 0.776 130 G HN 0.395 nan 8.290 nan 0.000 0.541 131 I N 1.741 122.257 120.570 -0.089 0.000 2.598 131 I HA 0.024 4.192 4.170 -0.002 0.000 0.284 131 I C -0.219 175.844 176.117 -0.090 0.000 1.140 131 I CA -0.077 61.151 61.300 -0.121 0.000 1.420 131 I CB 0.691 38.560 38.000 -0.218 0.000 1.387 131 I HN 0.017 nan 8.210 nan 0.000 0.553 132 N N 7.628 126.282 118.700 -0.077 0.000 2.524 132 N HA 0.237 4.976 4.740 -0.002 0.000 0.261 132 N C 0.637 176.121 175.510 -0.044 0.000 0.998 132 N CA -0.404 52.617 53.050 -0.048 0.000 0.915 132 N CB 1.393 39.861 38.487 -0.032 0.000 1.187 132 N HN 0.596 nan 8.380 nan 0.000 0.507 133 L N 2.791 123.997 121.223 -0.028 0.000 2.013 133 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 133 L C 2.481 179.442 176.870 0.151 0.000 1.073 133 L CA 1.466 56.314 54.840 0.013 0.000 0.753 133 L CB -0.273 41.856 42.059 0.116 0.000 0.890 133 L HN 0.582 nan 8.230 nan 0.000 0.432 134 K N 0.721 121.205 120.400 0.140 0.000 2.044 134 K HA -0.245 4.073 4.320 -0.002 0.000 0.210 134 K C 2.097 178.771 176.600 0.123 0.000 1.049 134 K CA 1.827 58.202 56.287 0.147 0.000 0.927 134 K CB 0.009 32.548 32.500 0.066 0.000 0.713 134 K HN 0.264 nan 8.250 nan 0.000 0.443 135 K N -0.318 120.115 120.400 0.056 0.000 2.155 135 K HA -0.033 4.285 4.320 -0.002 0.000 0.203 135 K C 2.258 178.867 176.600 0.014 0.000 1.052 135 K CA 0.969 57.275 56.287 0.031 0.000 0.948 135 K CB -0.024 32.478 32.500 0.004 0.000 0.728 135 K HN 0.173 nan 8.250 nan 0.000 0.448 136 M N 0.000 119.578 119.600 -0.038 0.000 2.065 136 M HA -0.174 4.305 4.480 -0.002 0.000 0.259 136 M C 1.859 178.086 176.300 -0.122 0.000 1.069 136 M CA 1.809 57.030 55.300 -0.132 0.000 1.110 136 M CB -0.785 31.640 32.600 -0.293 0.000 1.328 136 M HN 0.117 nan 8.290 nan 0.000 0.405 137 Y N 0.604 120.900 120.300 -0.007 0.000 2.465 137 Y HA -0.177 4.372 4.550 -0.002 0.000 0.289 137 Y C 2.143 178.050 175.900 0.012 0.000 1.150 137 Y CA 1.194 59.296 58.100 0.003 0.000 1.293 137 Y CB -0.630 37.833 38.460 0.005 0.000 0.977 137 Y HN 0.286 nan 8.280 nan 0.000 0.556 138 K N -0.903 119.578 120.400 0.135 0.000 2.379 138 K HA 0.157 4.475 4.320 -0.002 0.000 0.194 138 K C 1.326 177.964 176.600 0.064 0.000 1.031 138 K CA 0.618 56.959 56.287 0.091 0.000 1.037 138 K CB 0.319 32.861 32.500 0.069 0.000 0.824 138 K HN 0.323 nan 8.250 nan 0.000 0.516 139 I N -0.652 119.948 120.570 0.048 0.000 3.616 139 I HA 0.009 4.177 4.170 -0.002 0.000 0.296 139 I C 0.977 177.120 176.117 0.043 0.000 1.226 139 I CA 0.310 61.635 61.300 0.042 0.000 1.394 139 I CB 1.062 39.081 38.000 0.032 0.000 1.171 139 I HN -0.039 nan 8.210 nan 0.000 0.442 140 T N -0.305 114.265 114.554 0.027 0.000 2.778 140 T HA 0.487 4.835 4.350 -0.002 0.000 0.293 140 T C -0.773 173.946 174.700 0.030 0.000 1.144 140 T CA -0.346 61.771 62.100 0.027 0.000 1.010 140 T CB 1.795 70.670 68.868 0.012 0.000 1.325 140 T HN 0.194 nan 8.240 nan 0.000 0.515 141 T N -0.955 113.626 114.554 0.045 0.000 2.916 141 T HA 0.518 4.866 4.350 -0.002 0.000 0.292 141 T C 0.909 175.642 174.700 0.055 0.000 1.064 141 T CA -0.656 61.491 62.100 0.078 0.000 1.011 141 T CB 1.800 70.730 68.868 0.104 0.000 1.152 141 T HN 0.583 nan 8.240 nan 0.000 0.510 142 E N 0.395 120.649 120.200 0.090 0.000 2.058 142 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 142 E C 1.593 178.312 176.600 0.199 0.000 0.997 142 E CA 1.171 57.639 56.400 0.113 0.000 0.801 142 E CB -0.010 29.801 29.700 0.185 0.000 0.746 142 E HN 0.490 nan 8.360 nan 0.000 0.450 143 K N 0.502 121.010 120.400 0.181 0.000 2.147 143 K HA -0.176 4.142 4.320 -0.002 0.000 0.205 143 K C 2.122 178.838 176.600 0.193 0.000 1.049 143 K CA 0.967 57.373 56.287 0.199 0.000 0.936 143 K CB -0.370 32.224 32.500 0.157 0.000 0.722 143 K HN 0.312 nan 8.250 nan 0.000 0.446 144 Q N 0.301 120.189 119.800 0.145 0.000 2.119 144 Q HA -0.038 4.301 4.340 -0.002 0.000 0.201 144 Q C 2.069 178.158 176.000 0.150 0.000 0.972 144 Q CA 1.114 56.992 55.803 0.125 0.000 0.847 144 Q CB 0.080 28.872 28.738 0.089 0.000 0.903 144 Q HN 0.249 nan 8.270 nan 0.000 0.433 145 M N -0.045 119.653 119.600 0.163 0.000 2.175 145 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 145 M C 2.039 178.525 176.300 0.311 0.000 1.063 145 M CA 1.069 56.494 55.300 0.209 0.000 1.119 145 M CB -0.072 32.607 32.600 0.131 0.000 1.377 145 M HN 0.287 nan 8.290 nan 0.000 0.415 146 L N -0.690 120.743 121.223 0.349 0.000 2.056 146 L HA -0.188 4.150 4.340 -0.002 0.000 0.207 146 L C 2.743 179.802 176.870 0.315 0.000 1.078 146 L CA 0.973 56.004 54.840 0.319 0.000 0.749 146 L CB -0.693 41.552 42.059 0.310 0.000 0.901 146 L HN 0.266 nan 8.230 nan 0.000 0.433 147 R N 0.308 120.998 120.500 0.317 0.000 2.091 147 R HA -0.148 4.190 4.340 -0.002 0.000 0.238 147 R C 2.007 178.431 176.300 0.207 0.000 1.136 147 R CA 1.373 57.654 56.100 0.303 0.000 0.959 147 R CB -0.806 29.605 30.300 0.184 0.000 0.856 147 R HN 0.455 nan 8.270 nan 0.000 0.437 148 N N 1.095 119.883 118.700 0.146 0.000 2.120 148 N HA -0.157 4.581 4.740 -0.002 0.000 0.188 148 N C 1.766 177.310 175.510 0.057 0.000 1.024 148 N CA 0.745 53.836 53.050 0.068 0.000 0.852 148 N CB -0.402 38.118 38.487 0.054 0.000 1.003 148 N HN 0.099 nan 8.380 nan 0.000 0.424 149 L N 0.801 122.089 121.223 0.108 0.000 2.046 149 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 149 L C 1.955 178.885 176.870 0.101 0.000 1.077 149 L CA 1.286 56.157 54.840 0.052 0.000 0.747 149 L CB -0.552 41.578 42.059 0.119 0.000 0.896 149 L HN -0.096 nan 8.230 nan 0.000 0.432 150 V N -0.059 119.993 119.914 0.230 0.000 2.295 150 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 150 V C 2.642 178.867 176.094 0.218 0.000 1.049 150 V CA 2.129 64.615 62.300 0.310 0.000 1.024 150 V CB -0.740 31.355 31.823 0.454 0.000 0.648 150 V HN 0.544 nan 8.190 nan 0.000 0.447 151 K N 0.234 120.724 120.400 0.150 0.000 2.063 151 K HA -0.274 4.045 4.320 -0.002 0.000 0.208 151 K C 2.171 178.781 176.600 0.017 0.000 1.048 151 K CA 1.963 58.293 56.287 0.073 0.000 0.928 151 K CB -0.149 32.341 32.500 -0.017 0.000 0.713 151 K HN 0.402 nan 8.250 nan 0.000 0.442 152 E N -0.035 120.137 120.200 -0.047 0.000 2.106 152 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 152 E C 1.630 178.170 176.600 -0.101 0.000 0.984 152 E CA 1.511 57.848 56.400 -0.105 0.000 0.806 152 E CB -0.405 29.185 29.700 -0.183 0.000 0.750 152 E HN 0.417 nan 8.360 nan 0.000 0.458 153 Y N 1.130 121.327 120.300 -0.172 0.000 2.165 153 Y HA -0.144 4.404 4.550 -0.002 0.000 0.286 153 Y C 2.274 178.170 175.900 -0.008 0.000 1.155 153 Y CA 1.756 59.691 58.100 -0.276 0.000 1.164 153 Y CB -0.075 37.843 38.460 -0.903 0.000 0.978 153 Y HN 0.115 nan 8.280 nan 0.000 0.513 154 E N -0.093 120.233 120.200 0.210 0.000 2.106 154 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 154 E C 2.351 179.052 176.600 0.168 0.000 0.984 154 E CA 0.869 57.404 56.400 0.224 0.000 0.806 154 E CB -0.531 29.295 29.700 0.211 0.000 0.750 154 E HN 0.477 nan 8.360 nan 0.000 0.458 155 L N -0.066 121.239 121.223 0.136 0.000 2.093 155 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 155 L C 2.447 179.353 176.870 0.059 0.000 1.085 155 L CA 0.844 55.772 54.840 0.147 0.000 0.755 155 L CB -0.414 41.665 42.059 0.034 0.000 0.904 155 L HN 0.048 nan 8.230 nan 0.000 0.435 156 F N 0.900 120.776 119.950 -0.124 0.000 2.095 156 F HA -0.277 4.248 4.527 -0.002 0.000 0.298 156 F C 2.423 178.165 175.800 -0.098 0.000 1.104 156 F CA 1.555 59.439 58.000 -0.193 0.000 1.232 156 F CB -0.179 38.730 39.000 -0.152 0.000 0.987 156 F HN -0.001 nan 8.300 nan 0.000 0.475 157 A N -1.060 121.858 122.820 0.165 0.000 1.929 157 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 157 A C 2.196 179.732 177.584 -0.080 0.000 1.176 157 A CA 2.075 54.167 52.037 0.092 0.000 0.628 157 A CB -1.397 17.746 19.000 0.238 0.000 0.816 157 A HN 0.501 nan 8.150 nan 0.000 0.444 158 T N -3.520 110.951 114.554 -0.139 0.000 3.035 158 T HA 0.057 4.406 4.350 -0.002 0.000 0.259 158 T C 1.489 175.828 174.700 -0.602 0.000 1.078 158 T CA 1.279 63.161 62.100 -0.364 0.000 1.132 158 T CB -0.232 68.363 68.868 -0.456 0.000 0.900 158 T HN 0.448 nan 8.240 nan 0.000 0.480 159 Y N 0.309 120.506 120.300 -0.172 0.000 2.673 159 Y HA 0.494 5.043 4.550 -0.002 0.000 0.278 159 Y C 2.720 178.476 175.900 -0.239 0.000 1.127 159 Y CA -0.351 57.645 58.100 -0.172 0.000 1.261 159 Y CB 0.166 38.535 38.460 -0.150 0.000 1.412 159 Y HN -0.023 nan 8.280 nan 0.000 0.496 160 R N -0.132 120.179 120.500 -0.315 0.000 2.062 160 R HA -0.073 4.265 4.340 -0.002 0.000 0.229 160 R C 2.052 178.115 176.300 -0.395 0.000 1.128 160 R CA 1.462 57.279 56.100 -0.472 0.000 0.960 160 R CB -0.780 28.889 30.300 -1.052 0.000 0.855 160 R HN 0.124 nan 8.270 nan 0.000 0.432 161 V N 1.723 121.289 119.914 -0.581 0.000 2.287 161 V HA -0.172 3.946 4.120 -0.002 0.000 0.248 161 V C -0.933 174.896 176.094 -0.441 0.000 1.053 161 V CA 1.938 63.969 62.300 -0.448 0.000 1.027 161 V CB -1.033 30.587 31.823 -0.339 0.000 0.646 161 V HN 0.224 nan 8.190 nan 0.000 0.447 162 P HA -0.136 nan 4.420 nan 0.000 0.214 162 P C 1.730 178.827 177.300 -0.339 0.000 1.162 162 P CA 2.088 64.617 63.100 -0.951 0.000 0.879 162 P CB -0.191 31.045 31.700 -0.774 0.000 0.786 163 A N -0.944 121.802 122.820 -0.124 0.000 1.877 163 A HA -0.237 4.081 4.320 -0.002 0.000 0.216 163 A C 2.426 179.985 177.584 -0.043 0.000 1.186 163 A CA 1.929 53.988 52.037 0.037 0.000 0.620 163 A CB -1.802 17.309 19.000 0.184 0.000 0.822 163 A HN 0.213 nan 8.150 nan 0.000 0.443 164 C N -0.585 118.701 119.300 -0.023 0.000 2.425 164 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 164 C C 3.283 178.243 174.990 -0.051 0.000 1.280 164 C CA 1.337 60.333 59.018 -0.038 0.000 1.744 164 C CB -1.278 26.485 27.740 0.039 0.000 1.989 164 C HN 0.627 nan 8.230 nan 0.000 0.491 165 S N 0.228 115.914 115.700 -0.023 0.000 2.368 165 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 165 S C 1.965 176.606 174.600 0.068 0.000 1.029 165 S CA 1.074 59.321 58.200 0.079 0.000 0.988 165 S CB -0.261 63.071 63.200 0.220 0.000 0.838 165 S HN 0.627 nan 8.310 nan 0.000 0.462 166 R N 0.893 121.425 120.500 0.053 0.000 2.092 166 R HA 0.014 4.352 4.340 -0.002 0.000 0.231 166 R C 2.568 178.866 176.300 -0.003 0.000 1.119 166 R CA 1.125 57.286 56.100 0.101 0.000 0.970 166 R CB -0.227 30.204 30.300 0.219 0.000 0.864 166 R HN 0.295 nan 8.270 nan 0.000 0.440 167 R N 0.717 121.019 120.500 -0.330 0.000 2.073 167 R HA -0.045 4.294 4.340 -0.002 0.000 0.229 167 R C 2.025 178.195 176.300 -0.217 0.000 1.120 167 R CA 1.398 57.114 56.100 -0.641 0.000 0.967 167 R CB -0.109 29.547 30.300 -1.073 0.000 0.862 167 R HN 0.202 nan 8.270 nan 0.000 0.436 168 A N -0.467 122.285 122.820 -0.114 0.000 2.067 168 A HA 0.160 4.478 4.320 -0.002 0.000 0.217 168 A C 1.623 179.191 177.584 -0.027 0.000 1.156 168 A CA 1.018 53.050 52.037 -0.008 0.000 0.683 168 A CB -0.324 18.721 19.000 0.075 0.000 0.808 168 A HN 0.603 nan 8.150 nan 0.000 0.455 169 G N -3.209 105.549 108.800 -0.070 0.000 2.179 169 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.260 169 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.260 169 G C -0.050 174.625 174.900 -0.374 0.000 0.977 169 G CA 0.776 45.745 45.100 -0.219 0.000 0.641 169 G HN 0.567 nan 8.290 nan 0.000 0.533 170 Y N -1.742 118.596 120.300 0.064 0.000 2.588 170 Y HA 0.644 5.193 4.550 -0.002 0.000 0.343 170 Y C 0.122 176.080 175.900 0.097 0.000 1.065 170 Y CA -1.417 56.726 58.100 0.072 0.000 1.038 170 Y CB 1.210 39.707 38.460 0.060 0.000 1.297 170 Y HN 0.241 nan 8.280 nan 0.000 0.467 171 L N 3.763 125.164 121.223 0.297 0.000 2.462 171 L HA 0.299 4.638 4.340 -0.002 0.000 0.272 171 L C -1.004 175.990 176.870 0.207 0.000 1.166 171 L CA 0.274 55.261 54.840 0.244 0.000 0.880 171 L CB -0.281 41.899 42.059 0.201 0.000 1.142 171 L HN 0.308 nan 8.230 nan 0.000 0.473 172 I N 5.586 126.268 120.570 0.187 0.000 2.354 172 I HA 0.262 4.430 4.170 -0.002 0.000 0.292 172 I C 0.649 176.869 176.117 0.172 0.000 0.989 172 I CA 0.033 61.426 61.300 0.156 0.000 1.188 172 I CB 1.355 39.422 38.000 0.112 0.000 1.342 172 I HN 0.767 nan 8.210 nan 0.000 0.457 173 E N 2.664 122.990 120.200 0.210 0.000 2.541 173 E HA 0.071 4.420 4.350 -0.002 0.000 0.219 173 E C 0.224 177.045 176.600 0.368 0.000 0.922 173 E CA 0.105 56.666 56.400 0.268 0.000 1.095 173 E CB 1.096 30.919 29.700 0.204 0.000 1.112 173 E HN 0.774 nan 8.360 nan 0.000 0.516 174 T N -1.104 113.652 114.554 0.336 0.000 2.831 174 T HA 0.592 4.940 4.350 -0.002 0.000 0.287 174 T C -0.036 174.883 174.700 0.366 0.000 1.070 174 T CA -0.753 61.517 62.100 0.284 0.000 1.010 174 T CB 1.892 70.849 68.868 0.149 0.000 1.264 174 T HN -0.009 nan 8.240 nan 0.000 0.532 175 S N -1.028 114.788 115.700 0.193 0.000 2.677 175 S HA 0.652 5.121 4.470 -0.002 0.000 0.304 175 S C -0.683 173.998 174.600 0.136 0.000 1.108 175 S CA -0.992 57.344 58.200 0.228 0.000 0.944 175 S CB 1.286 64.578 63.200 0.153 0.000 1.127 175 S HN 1.123 nan 8.310 nan 0.000 0.511 176 C N 2.671 122.051 119.300 0.134 0.000 2.264 176 C HA 0.729 5.188 4.460 -0.002 0.000 0.322 176 C C 0.011 174.977 174.990 -0.041 0.000 1.210 176 C CA -0.022 59.037 59.018 0.068 0.000 1.539 176 C CB -0.920 26.880 27.740 0.101 0.000 2.167 176 C HN 0.911 nan 8.230 nan 0.000 0.463 177 T N 4.920 119.412 114.554 -0.103 0.000 2.829 177 T HA 0.561 4.909 4.350 -0.002 0.000 0.282 177 T C -0.502 173.911 174.700 -0.477 0.000 0.990 177 T CA -0.331 61.596 62.100 -0.288 0.000 1.028 177 T CB 1.489 70.213 68.868 -0.240 0.000 0.951 177 T HN 0.508 nan 8.240 nan 0.000 0.460 178 V N 4.299 123.831 119.914 -0.636 0.000 2.407 178 V HA 0.415 4.534 4.120 -0.002 0.000 0.291 178 V C -0.377 175.386 176.094 -0.551 0.000 1.018 178 V CA -0.800 61.152 62.300 -0.580 0.000 0.842 178 V CB 1.604 33.017 31.823 -0.684 0.000 0.996 178 V HN 0.726 nan 8.190 nan 0.000 0.426 179 L N 4.152 125.072 121.223 -0.505 0.000 2.262 179 L HA 0.541 4.880 4.340 -0.002 0.000 0.288 179 L C -0.590 176.135 176.870 -0.242 0.000 1.035 179 L CA -0.307 54.334 54.840 -0.331 0.000 0.820 179 L CB 1.288 43.185 42.059 -0.270 0.000 1.204 179 L HN 0.640 nan 8.230 nan 0.000 0.424 180 D N 5.141 125.451 120.400 -0.151 0.000 2.347 180 D HA 0.193 4.831 4.640 -0.002 0.000 0.235 180 D C 0.581 176.853 176.300 -0.046 0.000 1.149 180 D CA -0.147 53.813 54.000 -0.068 0.000 0.850 180 D CB 1.199 42.055 40.800 0.093 0.000 1.061 180 D HN 0.486 nan 8.370 nan 0.000 0.487 181 L N 3.123 124.287 121.223 -0.099 0.000 2.628 181 L HA 0.166 4.505 4.340 -0.002 0.000 0.229 181 L C 1.200 178.019 176.870 -0.086 0.000 1.137 181 L CA -0.301 54.468 54.840 -0.119 0.000 0.909 181 L CB -0.235 41.670 42.059 -0.257 0.000 1.137 181 L HN 0.231 nan 8.230 nan 0.000 0.470 182 K N 1.423 121.790 120.400 -0.054 0.000 2.466 182 K HA 0.078 4.397 4.320 -0.002 0.000 0.278 182 K C 1.202 177.740 176.600 -0.105 0.000 1.048 182 K CA 1.085 57.292 56.287 -0.134 0.000 1.088 182 K CB 0.114 32.417 32.500 -0.328 0.000 0.884 182 K HN 0.289 nan 8.250 nan 0.000 0.478 183 G N 3.601 112.347 108.800 -0.090 0.000 2.176 183 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.253 183 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.253 183 G C 0.284 175.161 174.900 -0.039 0.000 0.979 183 G CA 0.274 45.337 45.100 -0.061 0.000 0.641 183 G HN 0.791 nan 8.290 nan 0.000 0.530 184 I N 0.222 120.768 120.570 -0.039 0.000 2.945 184 I HA 0.695 4.864 4.170 -0.002 0.000 0.292 184 I C 0.593 176.715 176.117 0.008 0.000 1.093 184 I CA -0.084 61.204 61.300 -0.020 0.000 1.336 184 I CB 1.366 39.355 38.000 -0.019 0.000 1.435 184 I HN 0.402 nan 8.210 nan 0.000 0.593 185 S N 4.502 120.216 115.700 0.024 0.000 2.454 185 S HA 0.461 4.930 4.470 -0.002 0.000 0.306 185 S C 0.679 175.328 174.600 0.081 0.000 1.100 185 S CA -0.923 57.309 58.200 0.052 0.000 1.087 185 S CB 1.696 64.922 63.200 0.042 0.000 1.019 185 S HN 0.782 nan 8.310 nan 0.000 0.480 186 L N 2.385 123.677 121.223 0.116 0.000 2.129 186 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 186 L C 2.953 179.941 176.870 0.195 0.000 1.087 186 L CA 1.587 56.503 54.840 0.126 0.000 0.757 186 L CB -0.688 41.490 42.059 0.198 0.000 0.896 186 L HN 0.905 nan 8.230 nan 0.000 0.434 187 S N 0.203 116.046 115.700 0.238 0.000 2.370 187 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 187 S C 1.633 176.399 174.600 0.276 0.000 1.033 187 S CA 2.060 60.441 58.200 0.302 0.000 1.011 187 S CB -0.292 63.006 63.200 0.164 0.000 0.852 187 S HN 0.525 nan 8.310 nan 0.000 0.457 188 N N 0.812 119.586 118.700 0.123 0.000 2.188 188 N HA 0.059 4.797 4.740 -0.002 0.000 0.184 188 N C 1.988 177.587 175.510 0.149 0.000 1.018 188 N CA 0.963 54.063 53.050 0.084 0.000 0.858 188 N CB -0.326 38.172 38.487 0.018 0.000 0.989 188 N HN 0.470 nan 8.380 nan 0.000 0.426 189 A N 0.519 123.396 122.820 0.094 0.000 1.883 189 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 189 A C 1.629 179.234 177.584 0.034 0.000 1.186 189 A CA 1.349 53.403 52.037 0.027 0.000 0.624 189 A CB -1.000 17.956 19.000 -0.073 0.000 0.822 189 A HN 0.338 nan 8.150 nan 0.000 0.444 190 Y N -0.525 119.884 120.300 0.181 0.000 2.224 190 Y HA -0.183 4.365 4.550 -0.002 0.000 0.289 190 Y C 2.409 178.381 175.900 0.121 0.000 1.146 190 Y CA 1.781 59.961 58.100 0.134 0.000 1.182 190 Y CB -0.721 37.806 38.460 0.110 0.000 0.983 190 Y HN 0.503 nan 8.280 nan 0.000 0.524 191 H N -1.365 117.837 119.070 0.221 0.000 2.524 191 H HA -0.014 4.541 4.556 -0.002 0.000 0.282 191 H C 1.732 177.155 175.328 0.158 0.000 1.016 191 H CA 1.314 57.463 56.048 0.168 0.000 1.270 191 H CB -0.121 29.728 29.762 0.144 0.000 1.394 191 H HN 0.260 nan 8.280 nan 0.000 0.568 192 V N -2.015 118.048 119.914 0.248 0.000 3.271 192 V HA 0.153 4.272 4.120 -0.002 0.000 0.327 192 V C 1.586 177.810 176.094 0.216 0.000 1.389 192 V CA 0.082 62.512 62.300 0.215 0.000 1.156 192 V CB -0.654 31.271 31.823 0.170 0.000 1.103 192 V HN 0.234 nan 8.190 nan 0.000 0.453 193 L N 1.617 122.951 121.223 0.185 0.000 2.042 193 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 193 L C 3.007 179.943 176.870 0.111 0.000 1.076 193 L CA 2.251 57.196 54.840 0.175 0.000 0.749 193 L CB -0.395 41.774 42.059 0.184 0.000 0.893 193 L HN 0.693 nan 8.230 nan 0.000 0.432 194 S N -1.264 114.496 115.700 0.101 0.000 2.399 194 S HA -0.283 4.185 4.470 -0.002 0.000 0.231 194 S C 1.966 176.595 174.600 0.048 0.000 1.022 194 S CA 1.164 59.390 58.200 0.042 0.000 0.983 194 S CB -0.795 62.452 63.200 0.078 0.000 0.803 194 S HN 0.484 nan 8.310 nan 0.000 0.480 195 Y N 2.355 122.664 120.300 0.014 0.000 2.184 195 Y HA 0.119 4.667 4.550 -0.002 0.000 0.290 195 Y C 1.971 177.864 175.900 -0.011 0.000 1.129 195 Y CA 0.883 58.995 58.100 0.019 0.000 1.144 195 Y CB -0.511 37.978 38.460 0.048 0.000 0.995 195 Y HN 0.218 nan 8.280 nan 0.000 0.513 196 I N 0.293 120.840 120.570 -0.040 0.000 2.208 196 I HA -0.326 3.842 4.170 -0.002 0.000 0.245 196 I C 2.629 178.569 176.117 -0.296 0.000 1.097 196 I CA 1.545 62.788 61.300 -0.096 0.000 1.363 196 I CB -0.464 37.623 38.000 0.146 0.000 1.051 196 I HN 0.145 nan 8.210 nan 0.000 0.413 197 K N 0.855 120.953 120.400 -0.503 0.000 2.057 197 K HA -0.205 4.113 4.320 -0.002 0.000 0.207 197 K C 1.603 177.852 176.600 -0.584 0.000 1.049 197 K CA 1.723 57.386 56.287 -1.040 0.000 0.931 197 K CB -0.242 31.692 32.500 -0.942 0.000 0.714 197 K HN 0.278 nan 8.250 nan 0.000 0.440 198 D N 0.333 120.509 120.400 -0.374 0.000 2.144 198 D HA -0.117 4.521 4.640 -0.002 0.000 0.200 198 D C 1.999 178.131 176.300 -0.281 0.000 0.978 198 D CA 0.730 54.574 54.000 -0.260 0.000 0.833 198 D CB -0.043 40.676 40.800 -0.135 0.000 0.961 198 D HN -0.018 nan 8.370 nan 0.000 0.470 199 V N 1.460 121.144 119.914 -0.384 0.000 2.307 199 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 199 V C 2.548 178.515 176.094 -0.212 0.000 1.045 199 V CA 1.776 63.893 62.300 -0.305 0.000 1.024 199 V CB -0.718 30.872 31.823 -0.388 0.000 0.651 199 V HN 0.170 nan 8.190 nan 0.000 0.449 200 A N -0.229 122.452 122.820 -0.233 0.000 1.933 200 A HA -0.244 4.074 4.320 -0.002 0.000 0.218 200 A C 1.994 179.439 177.584 -0.232 0.000 1.175 200 A CA 1.991 53.922 52.037 -0.178 0.000 0.628 200 A CB -0.566 18.388 19.000 -0.075 0.000 0.814 200 A HN 0.556 nan 8.150 nan 0.000 0.444 201 D N 0.040 120.266 120.400 -0.290 0.000 2.097 201 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 201 D C 1.922 177.963 176.300 -0.432 0.000 0.984 201 D CA 1.176 54.977 54.000 -0.331 0.000 0.826 201 D CB -0.342 40.281 40.800 -0.295 0.000 0.973 201 D HN 0.512 nan 8.370 nan 0.000 0.460 202 I N 1.025 121.396 120.570 -0.330 0.000 2.142 202 I HA -0.266 3.902 4.170 -0.002 0.000 0.240 202 I C 2.430 178.337 176.117 -0.351 0.000 1.078 202 I CA 0.860 61.962 61.300 -0.330 0.000 1.343 202 I CB -0.176 37.748 38.000 -0.126 0.000 1.046 202 I HN -0.091 nan 8.210 nan 0.000 0.405 203 S N 0.342 115.891 115.700 -0.251 0.000 2.351 203 S HA -0.281 4.188 4.470 -0.002 0.000 0.220 203 S C 1.926 176.341 174.600 -0.309 0.000 1.035 203 S CA 1.531 59.579 58.200 -0.253 0.000 1.031 203 S CB -0.481 62.652 63.200 -0.110 0.000 0.928 203 S HN 0.475 nan 8.310 nan 0.000 0.433 204 Q N 0.739 120.348 119.800 -0.319 0.000 2.119 204 Q HA -0.028 4.311 4.340 -0.002 0.000 0.201 204 Q C 1.756 177.485 176.000 -0.450 0.000 0.972 204 Q CA 1.018 56.623 55.803 -0.330 0.000 0.847 204 Q CB -0.232 28.348 28.738 -0.263 0.000 0.903 204 Q HN 0.468 nan 8.270 nan 0.000 0.433 205 N N -0.531 117.771 118.700 -0.664 0.000 2.290 205 N HA -0.071 4.668 4.740 -0.002 0.000 0.179 205 N C 0.885 175.817 175.510 -0.963 0.000 1.016 205 N CA 1.135 53.638 53.050 -0.911 0.000 0.871 205 N CB 0.129 37.774 38.487 -1.404 0.000 0.987 205 N HN 0.332 nan 8.380 nan 0.000 0.431 206 Y N -1.867 118.061 120.300 -0.620 0.000 2.445 206 Y HA 0.293 4.842 4.550 -0.003 0.000 0.247 206 Y C -0.189 175.057 175.900 -1.090 0.000 1.129 206 Y CA -0.459 57.138 58.100 -0.839 0.000 1.251 206 Y CB 0.067 37.751 38.460 -1.293 0.000 1.176 206 Y HN -0.069 nan 8.280 nan 0.000 0.522 207 Y N 1.686 121.700 120.300 -0.477 0.000 2.501 207 Y HA 0.362 4.911 4.550 -0.002 0.000 0.331 207 Y C -2.550 173.079 175.900 -0.452 0.000 0.950 207 Y CA -3.337 54.465 58.100 -0.496 0.000 1.120 207 Y CB 0.307 38.261 38.460 -0.842 0.000 1.154 207 Y HN -0.109 nan 8.280 nan 0.000 0.630 208 P HA -0.045 nan 4.420 nan 0.000 0.267 208 P C 0.127 177.273 177.300 -0.257 0.000 1.200 208 P CA 0.570 63.429 63.100 -0.401 0.000 0.772 208 P CB 0.968 32.309 31.700 -0.598 0.000 0.855 209 E N 0.332 120.427 120.200 -0.174 0.000 2.539 209 E HA -0.220 4.128 4.350 -0.002 0.000 0.253 209 E C 0.778 177.360 176.600 -0.031 0.000 1.145 209 E CA 0.483 56.830 56.400 -0.089 0.000 0.738 209 E CB -1.083 28.572 29.700 -0.075 0.000 1.308 209 E HN 0.494 nan 8.360 nan 0.000 0.409 210 R N -0.724 119.755 120.500 -0.036 0.000 2.280 210 R HA 0.245 4.584 4.340 -0.002 0.000 0.195 210 R C 1.173 177.456 176.300 -0.029 0.000 0.935 210 R CA 0.248 56.345 56.100 -0.005 0.000 1.033 210 R CB 0.164 30.472 30.300 0.013 0.000 0.964 210 R HN 0.283 nan 8.270 nan 0.000 0.489 211 M N -0.510 119.077 119.600 -0.021 0.000 2.185 211 M HA 0.145 4.624 4.480 -0.002 0.000 0.357 211 M C 1.260 177.580 176.300 0.033 0.000 1.260 211 M CA -0.020 55.280 55.300 -0.000 0.000 1.124 211 M CB 1.698 34.283 32.600 -0.024 0.000 1.600 211 M HN 0.073 nan 8.290 nan 0.000 0.467 212 G N 3.363 112.199 108.800 0.061 0.000 2.764 212 G HA2 0.206 4.165 3.960 -0.002 0.000 0.218 212 G HA3 0.206 4.165 3.960 -0.002 0.000 0.218 212 G C 0.046 174.990 174.900 0.073 0.000 1.304 212 G CA 0.008 45.154 45.100 0.077 0.000 0.847 212 G HN 0.452 nan 8.290 nan 0.000 0.610 213 K N -0.354 120.078 120.400 0.053 0.000 2.468 213 K HA 0.474 4.793 4.320 -0.002 0.000 0.252 213 K C -2.234 174.325 176.600 -0.068 0.000 0.932 213 K CA -0.612 55.654 56.287 -0.036 0.000 0.794 213 K CB 2.620 35.044 32.500 -0.126 0.000 1.241 213 K HN 0.202 nan 8.250 nan 0.000 0.428 214 F N 3.094 122.881 119.950 -0.272 0.000 2.610 214 F HA 0.352 4.878 4.527 -0.002 0.000 0.355 214 F C -1.239 174.415 175.800 -0.242 0.000 1.140 214 F CA -0.658 57.216 58.000 -0.210 0.000 1.037 214 F CB 0.771 39.702 39.000 -0.115 0.000 1.287 214 F HN 0.416 nan 8.300 nan 0.000 0.457 215 Y N 6.212 126.403 120.300 -0.181 0.000 2.330 215 Y HA 0.548 5.097 4.550 -0.002 0.000 0.336 215 Y C 0.032 175.760 175.900 -0.286 0.000 1.036 215 Y CA -0.818 57.207 58.100 -0.124 0.000 1.125 215 Y CB 1.210 39.574 38.460 -0.160 0.000 1.194 215 Y HN 0.295 nan 8.280 nan 0.000 0.469 216 I N 5.998 126.561 120.570 -0.011 0.000 2.355 216 I HA 0.415 4.583 4.170 -0.002 0.000 0.288 216 I C -0.337 175.637 176.117 -0.240 0.000 0.999 216 I CA -0.645 60.562 61.300 -0.156 0.000 1.163 216 I CB 0.812 38.733 38.000 -0.133 0.000 1.316 216 I HN 0.544 nan 8.210 nan 0.000 0.454 217 I N 2.512 122.870 120.570 -0.353 0.000 2.846 217 I HA 0.526 4.694 4.170 -0.002 0.000 0.307 217 I C 0.144 175.980 176.117 -0.468 0.000 1.053 217 I CA -0.637 60.344 61.300 -0.533 0.000 1.050 217 I CB 1.793 39.266 38.000 -0.878 0.000 1.239 217 I HN 0.576 nan 8.210 nan 0.000 0.439 218 H N 0.655 119.463 119.070 -0.437 0.000 2.861 218 H HA -0.138 4.416 4.556 -0.003 0.000 0.289 218 H C 0.237 175.368 175.328 -0.329 0.000 1.176 218 H CA 0.750 56.595 56.048 -0.338 0.000 1.146 218 H CB -1.837 27.757 29.762 -0.280 0.000 1.330 218 H HN 0.864 nan 8.280 nan 0.000 0.379 219 S N 1.276 116.782 115.700 -0.323 0.000 2.562 219 S HA 0.402 4.871 4.470 -0.002 0.000 0.281 219 S C -1.488 172.955 174.600 -0.263 0.000 1.333 219 S CA -1.021 56.912 58.200 -0.445 0.000 1.052 219 S CB 2.246 64.994 63.200 -0.754 0.000 0.884 219 S HN 0.216 nan 8.310 nan 0.000 0.506 220 P HA 0.283 nan 4.420 nan 0.000 0.274 220 P C -0.580 176.706 177.300 -0.024 0.000 1.246 220 P CA -0.658 62.384 63.100 -0.098 0.000 0.795 220 P CB 0.265 31.978 31.700 0.022 0.000 1.006 221 F N -0.083 119.920 119.950 0.088 0.000 2.572 221 F HA 0.306 4.831 4.527 -0.002 0.000 0.370 221 F C 1.997 177.872 175.800 0.124 0.000 1.103 221 F CA 2.031 60.089 58.000 0.097 0.000 1.286 221 F CB -0.639 38.404 39.000 0.072 0.000 1.105 221 F HN 0.719 nan 8.300 nan 0.000 0.583 222 G N 2.830 111.829 108.800 0.332 0.000 2.176 222 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.253 222 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.253 222 G C 0.922 175.952 174.900 0.216 0.000 0.979 222 G CA 0.278 45.522 45.100 0.240 0.000 0.641 222 G HN 0.698 nan 8.290 nan 0.000 0.530 223 F N 2.693 122.692 119.950 0.082 0.000 2.216 223 F HA -0.046 4.480 4.527 -0.002 0.000 0.300 223 F C 2.689 178.533 175.800 0.073 0.000 1.085 223 F CA 2.307 60.330 58.000 0.038 0.000 1.326 223 F CB -0.070 38.922 39.000 -0.013 0.000 1.027 223 F HN 0.396 nan 8.300 nan 0.000 0.497 224 S N -1.011 114.732 115.700 0.072 0.000 2.383 224 S HA -0.238 4.231 4.470 -0.002 0.000 0.229 224 S C 1.896 176.484 174.600 -0.020 0.000 1.030 224 S CA 1.788 59.999 58.200 0.018 0.000 1.002 224 S CB -1.301 61.955 63.200 0.092 0.000 0.829 224 S HN 0.446 nan 8.310 nan 0.000 0.467 225 T N 2.314 116.878 114.554 0.017 0.000 2.746 225 T HA 0.039 4.387 4.350 -0.002 0.000 0.267 225 T C 1.802 176.520 174.700 0.029 0.000 1.039 225 T CA 1.494 63.625 62.100 0.052 0.000 1.142 225 T CB -0.381 68.563 68.868 0.127 0.000 0.866 225 T HN 0.323 nan 8.240 nan 0.000 0.444 226 M N 0.273 119.822 119.600 -0.086 0.000 2.229 226 M HA 0.010 4.488 4.480 -0.002 0.000 0.264 226 M C 1.842 177.941 176.300 -0.335 0.000 1.063 226 M CA 1.395 56.526 55.300 -0.282 0.000 1.114 226 M CB -0.649 31.566 32.600 -0.643 0.000 1.387 226 M HN 0.255 nan 8.290 nan 0.000 0.420 227 F N 1.398 120.966 119.950 -0.638 0.000 2.365 227 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 227 F C 1.896 177.506 175.800 -0.315 0.000 1.090 227 F CA 1.308 58.985 58.000 -0.538 0.000 1.408 227 F CB -0.238 38.434 39.000 -0.546 0.000 1.060 227 F HN 0.128 nan 8.300 nan 0.000 0.534 228 K N -0.781 119.489 120.400 -0.216 0.000 2.283 228 K HA -0.119 4.199 4.320 -0.002 0.000 0.202 228 K C 1.805 178.240 176.600 -0.275 0.000 1.048 228 K CA 0.923 57.075 56.287 -0.224 0.000 0.948 228 K CB -0.093 32.351 32.500 -0.094 0.000 0.742 228 K HN 0.257 nan 8.250 nan 0.000 0.458 229 M N -0.042 119.416 119.600 -0.237 0.000 2.506 229 M HA -0.037 4.441 4.480 -0.002 0.000 0.260 229 M C 1.874 177.926 176.300 -0.413 0.000 1.104 229 M CA 0.952 56.141 55.300 -0.185 0.000 1.112 229 M CB 0.100 32.709 32.600 0.016 0.000 1.401 229 M HN -0.071 nan 8.290 nan 0.000 0.473 230 V N 0.018 119.541 119.914 -0.652 0.000 2.575 230 V HA -0.112 4.007 4.120 -0.002 0.000 0.242 230 V C 2.140 177.409 176.094 -1.375 0.000 1.045 230 V CA 0.973 62.633 62.300 -1.066 0.000 1.065 230 V CB -0.454 30.925 31.823 -0.740 0.000 0.717 230 V HN 0.385 nan 8.190 nan 0.000 0.467 231 K N 0.437 120.177 120.400 -1.100 0.000 2.127 231 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 231 K C -0.184 176.046 176.600 -0.617 0.000 1.047 231 K CA 1.966 57.765 56.287 -0.813 0.000 0.927 231 K CB -1.481 30.657 32.500 -0.605 0.000 0.716 231 K HN 0.423 nan 8.250 nan 0.000 0.450 232 P HA -0.186 nan 4.420 nan 0.000 0.217 232 P C 0.853 177.996 177.300 -0.263 0.000 1.151 232 P CA 1.265 64.146 63.100 -0.365 0.000 0.849 232 P CB -0.081 31.448 31.700 -0.286 0.000 0.787 233 F N -3.212 116.632 119.950 -0.176 0.000 2.684 233 F HA 0.397 4.923 4.527 -0.003 0.000 0.298 233 F C 0.050 175.741 175.800 -0.183 0.000 1.120 233 F CA -1.072 56.831 58.000 -0.162 0.000 1.332 233 F CB -1.036 37.876 39.000 -0.147 0.000 0.986 233 F HN -0.274 nan 8.300 nan 0.000 0.524 234 L N 2.241 123.377 121.223 -0.146 0.000 2.322 234 L HA 0.396 4.735 4.340 -0.002 0.000 0.281 234 L C -0.573 176.216 176.870 -0.136 0.000 1.014 234 L CA -1.148 53.614 54.840 -0.130 0.000 0.815 234 L CB 1.618 43.538 42.059 -0.231 0.000 1.247 234 L HN 0.144 nan 8.230 nan 0.000 0.421 235 D N 2.154 122.484 120.400 -0.116 0.000 2.354 235 D HA 0.231 4.869 4.640 -0.002 0.000 0.247 235 D C -2.065 174.169 176.300 -0.110 0.000 1.138 235 D CA -1.668 52.266 54.000 -0.110 0.000 0.958 235 D CB 0.533 41.268 40.800 -0.108 0.000 1.144 235 D HN 0.142 nan 8.370 nan 0.000 0.458 236 P HA -0.243 nan 4.420 nan 0.000 0.217 236 P C 1.448 178.698 177.300 -0.083 0.000 1.158 236 P CA 1.030 64.080 63.100 -0.084 0.000 0.887 236 P CB 0.095 31.755 31.700 -0.067 0.000 0.792 237 V N -0.860 119.006 119.914 -0.080 0.000 2.343 237 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 237 V C 2.317 178.355 176.094 -0.094 0.000 1.051 237 V CA 2.570 64.825 62.300 -0.075 0.000 1.036 237 V CB -1.782 30.000 31.823 -0.069 0.000 0.654 237 V HN 0.211 nan 8.190 nan 0.000 0.451 238 T N 0.189 114.675 114.554 -0.113 0.000 2.652 238 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 238 T C 1.969 176.581 174.700 -0.146 0.000 1.039 238 T CA 1.816 63.835 62.100 -0.135 0.000 1.153 238 T CB -0.338 68.441 68.868 -0.148 0.000 0.863 238 T HN 0.283 nan 8.240 nan 0.000 0.428 239 V N 2.346 122.183 119.914 -0.129 0.000 2.392 239 V HA -0.195 3.924 4.120 -0.002 0.000 0.249 239 V C 2.784 178.775 176.094 -0.171 0.000 1.059 239 V CA 2.045 64.279 62.300 -0.111 0.000 1.051 239 V CB -1.062 30.707 31.823 -0.090 0.000 0.658 239 V HN 0.702 nan 8.190 nan 0.000 0.455 240 S N -0.402 115.203 115.700 -0.158 0.000 2.469 240 S HA -0.153 4.315 4.470 -0.002 0.000 0.238 240 S C 1.672 176.101 174.600 -0.285 0.000 0.998 240 S CA 0.875 58.964 58.200 -0.184 0.000 0.957 240 S CB -0.245 62.903 63.200 -0.087 0.000 0.764 240 S HN 0.527 nan 8.310 nan 0.000 0.514 241 K N 0.658 120.906 120.400 -0.253 0.000 2.367 241 K HA 0.401 4.720 4.320 -0.002 0.000 0.194 241 K C 0.260 176.646 176.600 -0.357 0.000 1.027 241 K CA -0.008 56.162 56.287 -0.195 0.000 1.075 241 K CB 0.031 32.498 32.500 -0.055 0.000 0.845 241 K HN 0.503 nan 8.250 nan 0.000 0.529 242 I N 1.525 121.802 120.570 -0.489 0.000 2.342 242 I HA 0.199 4.367 4.170 -0.002 0.000 0.291 242 I C -0.624 175.087 176.117 -0.677 0.000 1.010 242 I CA -0.605 60.490 61.300 -0.342 0.000 1.308 242 I CB 0.420 38.332 38.000 -0.146 0.000 1.400 242 I HN -0.219 nan 8.210 nan 0.000 0.488 243 F N 6.582 126.509 119.950 -0.038 0.000 2.460 243 F HA 0.483 5.008 4.527 -0.002 0.000 0.341 243 F C 0.101 175.904 175.800 0.005 0.000 1.130 243 F CA -0.561 57.432 58.000 -0.011 0.000 0.962 243 F CB 1.188 40.211 39.000 0.037 0.000 1.171 243 F HN 0.210 nan 8.300 nan 0.000 0.436 244 I N 5.363 125.973 120.570 0.068 0.000 2.291 244 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 244 I C -0.331 175.814 176.117 0.046 0.000 1.064 244 I CA -0.240 61.057 61.300 -0.006 0.000 1.269 244 I CB 0.385 38.343 38.000 -0.069 0.000 1.418 244 I HN 0.423 nan 8.210 nan 0.000 0.485 245 L N 5.649 126.891 121.223 0.030 0.000 2.375 245 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 245 L C 1.105 177.965 176.870 -0.017 0.000 1.107 245 L CA -0.339 54.523 54.840 0.037 0.000 0.806 245 L CB 0.830 42.922 42.059 0.054 0.000 1.146 245 L HN 0.601 nan 8.230 nan 0.000 0.447 246 G N -0.057 108.759 108.800 0.027 0.000 2.574 246 G HA2 0.179 4.138 3.960 -0.002 0.000 0.248 246 G HA3 0.179 4.138 3.960 -0.002 0.000 0.248 246 G C 0.968 175.904 174.900 0.060 0.000 1.422 246 G CA 0.287 45.399 45.100 0.019 0.000 1.051 246 G HN 0.697 nan 8.290 nan 0.000 0.560 247 S N -0.922 114.815 115.700 0.062 0.000 2.442 247 S HA -0.122 4.347 4.470 -0.002 0.000 0.236 247 S C 1.791 176.443 174.600 0.087 0.000 1.007 247 S CA 1.587 59.846 58.200 0.099 0.000 0.965 247 S CB -0.386 62.855 63.200 0.070 0.000 0.773 247 S HN 0.979 nan 8.310 nan 0.000 0.504 248 S N 0.839 116.559 115.700 0.033 0.000 2.602 248 S HA 0.223 4.692 4.470 -0.002 0.000 0.246 248 S C 1.081 175.618 174.600 -0.105 0.000 1.009 248 S CA -0.460 57.707 58.200 -0.056 0.000 1.052 248 S CB -1.101 62.075 63.200 -0.041 0.000 0.778 248 S HN 0.714 nan 8.310 nan 0.000 0.455 249 Y N 1.545 121.779 120.300 -0.109 0.000 2.256 249 Y HA 0.030 4.579 4.550 -0.003 0.000 0.288 249 Y C 1.773 177.574 175.900 -0.165 0.000 1.155 249 Y CA 1.127 59.132 58.100 -0.158 0.000 1.203 249 Y CB -0.608 37.719 38.460 -0.222 0.000 0.980 249 Y HN 0.190 nan 8.280 nan 0.000 0.530 250 K N 0.903 120.698 120.400 -1.008 0.000 2.063 250 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 250 K C 1.999 178.410 176.600 -0.315 0.000 1.048 250 K CA 1.982 57.871 56.287 -0.663 0.000 0.928 250 K CB -0.181 31.954 32.500 -0.608 0.000 0.713 250 K HN 0.389 nan 8.250 nan 0.000 0.442 251 K N 0.582 120.829 120.400 -0.256 0.000 2.147 251 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 251 K C 1.964 178.473 176.600 -0.150 0.000 1.049 251 K CA 0.998 57.188 56.287 -0.160 0.000 0.936 251 K CB 0.091 32.519 32.500 -0.120 0.000 0.722 251 K HN 0.106 nan 8.250 nan 0.000 0.446 252 E N 0.982 121.080 120.200 -0.171 0.000 2.072 252 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 252 E C 2.102 178.524 176.600 -0.296 0.000 0.982 252 E CA 0.812 57.098 56.400 -0.189 0.000 0.803 252 E CB -0.121 29.483 29.700 -0.160 0.000 0.755 252 E HN 0.298 nan 8.360 nan 0.000 0.453 253 L N 0.480 121.499 121.223 -0.339 0.000 2.083 253 L HA -0.126 4.212 4.340 -0.002 0.000 0.209 253 L C 2.469 179.217 176.870 -0.202 0.000 1.083 253 L CA 0.730 55.341 54.840 -0.380 0.000 0.752 253 L CB -0.415 41.490 42.059 -0.256 0.000 0.899 253 L HN 0.099 nan 8.230 nan 0.000 0.433 254 L N -0.422 120.713 121.223 -0.147 0.000 2.362 254 L HA -0.173 4.165 4.340 -0.002 0.000 0.219 254 L C 2.385 179.211 176.870 -0.072 0.000 1.134 254 L CA 0.960 55.749 54.840 -0.086 0.000 0.807 254 L CB -0.370 41.642 42.059 -0.078 0.000 0.927 254 L HN 0.246 nan 8.230 nan 0.000 0.447 255 K N -0.457 119.887 120.400 -0.094 0.000 2.228 255 K HA -0.169 4.150 4.320 -0.002 0.000 0.202 255 K C 2.028 178.603 176.600 -0.043 0.000 1.051 255 K CA 0.840 57.089 56.287 -0.065 0.000 0.960 255 K CB 0.115 32.571 32.500 -0.074 0.000 0.743 255 K HN 0.087 nan 8.250 nan 0.000 0.458 256 Q N 0.339 120.107 119.800 -0.054 0.000 2.396 256 Q HA 0.203 4.542 4.340 -0.002 0.000 0.220 256 Q C -0.212 175.798 176.000 0.016 0.000 0.900 256 Q CA 0.467 56.269 55.803 -0.001 0.000 0.925 256 Q CB 0.756 29.525 28.738 0.052 0.000 1.065 256 Q HN 0.103 nan 8.270 nan 0.000 0.535 257 I N 1.759 122.326 120.570 -0.005 0.000 2.433 257 I HA 0.413 4.582 4.170 -0.002 0.000 0.292 257 I C -2.312 173.824 176.117 0.032 0.000 1.001 257 I CA -2.851 58.468 61.300 0.033 0.000 1.119 257 I CB 2.038 40.069 38.000 0.050 0.000 1.289 257 I HN -0.080 nan 8.210 nan 0.000 0.438 258 P HA 0.110 nan 4.420 nan 0.000 0.265 258 P C 0.904 178.226 177.300 0.037 0.000 1.193 258 P CA 0.105 63.220 63.100 0.025 0.000 0.765 258 P CB 0.880 32.587 31.700 0.012 0.000 0.823 259 I N 3.257 123.841 120.570 0.023 0.000 2.264 259 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 259 I C 1.947 178.094 176.117 0.050 0.000 1.111 259 I CA 1.519 62.838 61.300 0.032 0.000 1.382 259 I CB -0.043 37.965 38.000 0.013 0.000 1.060 259 I HN 0.442 nan 8.210 nan 0.000 0.418 260 E N 0.014 120.231 120.200 0.028 0.000 2.478 260 E HA -0.191 4.157 4.350 -0.002 0.000 0.198 260 E C 0.877 177.495 176.600 0.031 0.000 1.046 260 E CA 0.825 57.239 56.400 0.022 0.000 0.870 260 E CB -0.419 29.269 29.700 -0.021 0.000 0.818 260 E HN 0.537 nan 8.360 nan 0.000 0.527 261 N N 0.337 119.074 118.700 0.061 0.000 2.322 261 N HA 0.098 4.836 4.740 -0.002 0.000 0.181 261 N C -0.100 175.628 175.510 0.363 0.000 1.088 261 N CA -0.112 53.022 53.050 0.140 0.000 0.885 261 N CB 0.330 38.871 38.487 0.091 0.000 1.013 261 N HN 0.133 nan 8.380 nan 0.000 0.472 262 L N 2.569 123.955 121.223 0.273 0.000 2.281 262 L HA 0.420 4.759 4.340 -0.002 0.000 0.285 262 L C -2.398 174.607 176.870 0.224 0.000 1.074 262 L CA -1.959 53.061 54.840 0.300 0.000 0.817 262 L CB 0.623 42.809 42.059 0.211 0.000 1.168 262 L HN -0.125 nan 8.230 nan 0.000 0.434 263 P HA -0.040 nan 4.420 nan 0.000 0.267 263 P C 0.932 178.221 177.300 -0.019 0.000 1.201 263 P CA -0.119 62.954 63.100 -0.046 0.000 0.775 263 P CB 0.552 31.942 31.700 -0.515 0.000 0.854 264 V N 3.296 123.202 119.914 -0.012 0.000 2.324 264 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 264 V C 2.085 178.129 176.094 -0.083 0.000 1.060 264 V CA 2.369 64.656 62.300 -0.022 0.000 1.042 264 V CB -1.285 30.534 31.823 -0.007 0.000 0.650 264 V HN 0.712 nan 8.190 nan 0.000 0.450 265 K N -1.023 119.246 120.400 -0.218 0.000 2.442 265 K HA -0.143 4.175 4.320 -0.002 0.000 0.198 265 K C 1.257 177.710 176.600 -0.246 0.000 1.042 265 K CA 1.474 57.587 56.287 -0.290 0.000 0.958 265 K CB -0.243 31.984 32.500 -0.456 0.000 0.766 265 K HN 0.488 nan 8.250 nan 0.000 0.474 266 Y N 0.259 120.586 120.300 0.045 0.000 2.555 266 Y HA 0.310 4.859 4.550 -0.002 0.000 0.259 266 Y C 1.257 177.176 175.900 0.031 0.000 1.179 266 Y CA -0.488 57.693 58.100 0.135 0.000 1.230 266 Y CB 1.074 39.614 38.460 0.133 0.000 1.146 266 Y HN 0.350 nan 8.280 nan 0.000 0.526 267 G N -0.826 108.024 108.800 0.084 0.000 2.179 267 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.220 267 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.220 267 G C 0.657 175.567 174.900 0.017 0.000 0.990 267 G CA -0.126 44.973 45.100 -0.001 0.000 0.646 267 G HN 0.729 nan 8.290 nan 0.000 0.517 268 G N -1.073 107.762 108.800 0.057 0.000 2.828 268 G HA2 0.684 4.643 3.960 -0.002 0.000 0.244 268 G HA3 0.684 4.643 3.960 -0.002 0.000 0.244 268 G C 0.876 175.809 174.900 0.054 0.000 1.365 268 G CA 0.986 46.124 45.100 0.064 0.000 1.041 268 G HN 1.165 nan 8.290 nan 0.000 0.560 269 T N -3.115 111.482 114.554 0.071 0.000 3.145 269 T HA 0.341 4.689 4.350 -0.002 0.000 0.281 269 T C 0.752 175.515 174.700 0.106 0.000 1.003 269 T CA 0.240 62.379 62.100 0.065 0.000 0.901 269 T CB 0.261 69.156 68.868 0.045 0.000 1.112 269 T HN 0.445 nan 8.240 nan 0.000 0.535 270 S N 1.922 117.723 115.700 0.169 0.000 2.528 270 S HA 0.581 5.050 4.470 -0.002 0.000 0.277 270 S C 0.132 174.899 174.600 0.279 0.000 1.297 270 S CA -0.348 58.021 58.200 0.280 0.000 1.052 270 S CB 0.250 63.749 63.200 0.498 0.000 0.917 270 S HN 0.762 nan 8.310 nan 0.000 0.492 271 V N 3.555 123.616 119.914 0.245 0.000 3.130 271 V HA 0.664 4.782 4.120 -0.002 0.000 0.310 271 V C -0.728 175.424 176.094 0.097 0.000 1.158 271 V CA -1.225 61.154 62.300 0.131 0.000 1.029 271 V CB 1.402 33.252 31.823 0.044 0.000 1.057 271 V HN 0.764 nan 8.190 nan 0.000 0.436 272 L N 1.056 122.218 121.223 -0.102 0.000 2.375 272 L HA 0.453 4.792 4.340 -0.002 0.000 0.271 272 L C 1.647 178.510 176.870 -0.011 0.000 1.107 272 L CA -0.547 54.234 54.840 -0.098 0.000 0.806 272 L CB 0.649 42.503 42.059 -0.341 0.000 1.146 272 L HN 0.988 nan 8.230 nan 0.000 0.447 273 H N 1.586 120.632 119.070 -0.041 0.000 2.353 273 H HA -0.159 4.396 4.556 -0.003 0.000 0.298 273 H C 0.775 176.072 175.328 -0.052 0.000 1.103 273 H CA 1.642 57.674 56.048 -0.028 0.000 1.293 273 H CB 0.188 29.943 29.762 -0.013 0.000 1.372 273 H HN 0.521 nan 8.280 nan 0.000 0.501 274 N N 0.424 119.066 118.700 -0.096 0.000 2.546 274 N HA 0.076 4.814 4.740 -0.002 0.000 0.238 274 N C -1.976 173.435 175.510 -0.165 0.000 0.984 274 N CA -2.243 50.713 53.050 -0.156 0.000 0.935 274 N CB 1.251 39.685 38.487 -0.088 0.000 1.122 274 N HN 0.170 nan 8.380 nan 0.000 0.510 275 P HA -0.109 nan 4.420 nan 0.000 0.222 275 P C 0.186 177.381 177.300 -0.176 0.000 1.142 275 P CA 0.979 63.977 63.100 -0.168 0.000 0.788 275 P CB 0.538 32.160 31.700 -0.130 0.000 0.767 276 N N -0.469 118.140 118.700 -0.152 0.000 2.353 276 N HA 0.009 4.747 4.740 -0.002 0.000 0.185 276 N C 0.409 175.819 175.510 -0.166 0.000 1.098 276 N CA 0.410 53.377 53.050 -0.138 0.000 0.872 276 N CB -0.185 38.245 38.487 -0.095 0.000 0.970 276 N HN 0.186 nan 8.380 nan 0.000 0.467 277 D N 1.194 121.474 120.400 -0.200 0.000 2.357 277 D HA 0.146 4.785 4.640 -0.002 0.000 0.242 277 D C 0.211 176.281 176.300 -0.384 0.000 1.153 277 D CA 0.352 54.218 54.000 -0.224 0.000 0.918 277 D CB 0.917 41.602 40.800 -0.191 0.000 1.181 277 D HN -0.183 nan 8.370 nan 0.000 0.435 278 K N 0.593 120.732 120.400 -0.435 0.000 2.138 278 K HA 0.282 4.601 4.320 -0.002 0.000 0.263 278 K C 0.622 176.750 176.600 -0.787 0.000 0.965 278 K CA -0.505 55.316 56.287 -0.776 0.000 0.868 278 K CB 0.727 32.406 32.500 -1.368 0.000 1.083 278 K HN 0.284 nan 8.250 nan 0.000 0.443 279 F N 0.793 120.256 119.950 -0.812 0.000 2.234 279 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 279 F C 1.402 176.620 175.800 -0.970 0.000 1.087 279 F CA 0.898 58.340 58.000 -0.931 0.000 1.340 279 F CB -0.012 38.270 39.000 -1.196 0.000 1.031 279 F HN 0.670 nan 8.300 nan 0.000 0.500 280 Y N -3.645 116.327 120.300 -0.547 0.000 2.632 280 Y HA -0.056 4.493 4.550 -0.002 0.000 0.301 280 Y C 0.498 175.939 175.900 -0.766 0.000 1.172 280 Y CA 0.003 57.790 58.100 -0.521 0.000 1.328 280 Y CB -1.623 36.549 38.460 -0.479 0.000 1.016 280 Y HN 0.106 nan 8.280 nan 0.000 0.529 281 Y N 0.331 120.324 120.300 -0.511 0.000 2.588 281 Y HA 0.318 4.866 4.550 -0.003 0.000 0.247 281 Y C 0.638 176.389 175.900 -0.248 0.000 1.157 281 Y CA -1.194 56.475 58.100 -0.719 0.000 1.215 281 Y CB -0.060 38.163 38.460 -0.394 0.000 1.245 281 Y HN 0.139 nan 8.280 nan 0.000 0.534 282 S N -0.723 115.007 115.700 0.049 0.000 2.651 282 S HA 0.584 5.052 4.470 -0.002 0.000 0.291 282 S C -0.746 174.149 174.600 0.491 0.000 1.141 282 S CA -0.526 57.818 58.200 0.240 0.000 1.027 282 S CB 2.493 65.777 63.200 0.139 0.000 1.043 282 S HN 0.175 nan 8.310 nan 0.000 0.530 283 D N 0.811 121.502 120.400 0.485 0.000 2.527 283 D HA 0.356 4.994 4.640 -0.002 0.000 0.242 283 D C -1.276 175.326 176.300 0.503 0.000 1.285 283 D CA -0.186 54.181 54.000 0.612 0.000 0.886 283 D CB 0.158 41.306 40.800 0.580 0.000 1.402 283 D HN 0.625 nan 8.370 nan 0.000 0.528 284 I N 2.170 122.982 120.570 0.402 0.000 2.354 284 I HA 0.853 5.022 4.170 -0.002 0.000 0.292 284 I C 0.905 176.820 176.117 -0.338 0.000 0.989 284 I CA -0.395 60.908 61.300 0.006 0.000 1.188 284 I CB 1.862 39.808 38.000 -0.090 0.000 1.342 284 I HN 0.406 nan 8.210 nan 0.000 0.457 285 G N 5.505 113.811 108.800 -0.822 0.000 2.322 285 G HA2 0.226 4.185 3.960 -0.002 0.000 0.295 285 G HA3 0.226 4.185 3.960 -0.002 0.000 0.295 285 G C -2.850 171.324 174.900 -1.210 0.000 1.369 285 G CA -0.556 43.731 45.100 -1.355 0.000 0.821 285 G HN 0.258 nan 8.290 nan 0.000 0.536 286 P HA -0.083 nan 4.420 nan 0.000 0.217 286 P C 1.411 178.608 177.300 -0.172 0.000 1.148 286 P CA 2.052 64.956 63.100 -0.327 0.000 0.834 286 P CB -0.053 31.494 31.700 -0.255 0.000 0.783 287 W N -1.563 119.758 121.300 0.034 0.000 2.848 287 W HA 0.091 4.750 4.660 -0.002 0.000 0.241 287 W C 1.179 177.727 176.519 0.048 0.000 1.289 287 W CA 0.144 57.509 57.345 0.033 0.000 1.396 287 W CB -0.991 28.457 29.460 -0.020 0.000 1.138 287 W HN -0.202 nan 8.180 nan 0.000 0.677 288 R N 0.603 120.970 120.500 -0.222 0.000 2.437 288 R HA 0.074 4.413 4.340 -0.002 0.000 0.257 288 R C -0.477 175.800 176.300 -0.038 0.000 0.927 288 R CA 0.166 56.219 56.100 -0.078 0.000 1.078 288 R CB -0.266 29.942 30.300 -0.154 0.000 1.161 288 R HN 0.133 nan 8.270 nan 0.000 0.529 289 D N 2.164 122.559 120.400 -0.008 0.000 2.359 289 D HA 0.130 4.769 4.640 -0.002 0.000 0.230 289 D C -1.446 174.859 176.300 0.008 0.000 1.118 289 D CA -2.254 51.760 54.000 0.024 0.000 0.844 289 D CB 1.894 42.780 40.800 0.143 0.000 1.059 289 D HN -0.100 nan 8.370 nan 0.000 0.493 290 P HA -0.230 nan 4.420 nan 0.000 0.217 290 P C 1.331 178.576 177.300 -0.090 0.000 1.148 290 P CA 0.867 63.947 63.100 -0.034 0.000 0.834 290 P CB 0.333 32.010 31.700 -0.039 0.000 0.783 291 R N -0.910 119.460 120.500 -0.217 0.000 2.189 291 R HA -0.127 4.211 4.340 -0.002 0.000 0.223 291 R C 1.302 177.320 176.300 -0.470 0.000 1.092 291 R CA 1.184 57.042 56.100 -0.404 0.000 0.989 291 R CB -0.295 29.617 30.300 -0.646 0.000 0.876 291 R HN 0.189 nan 8.270 nan 0.000 0.457 292 Y N -0.531 119.773 120.300 0.007 0.000 2.481 292 Y HA 0.335 4.884 4.550 -0.002 0.000 0.247 292 Y C 0.157 176.077 175.900 0.033 0.000 1.151 292 Y CA -0.628 57.481 58.100 0.016 0.000 1.238 292 Y CB 0.536 38.998 38.460 0.004 0.000 1.179 292 Y HN -0.112 nan 8.280 nan 0.000 0.524 293 I N 0.437 121.088 120.570 0.134 0.000 2.395 293 I HA 0.406 4.575 4.170 -0.002 0.000 0.289 293 I C 1.018 177.192 176.117 0.095 0.000 1.023 293 I CA -0.132 61.244 61.300 0.128 0.000 1.350 293 I CB 0.947 39.015 38.000 0.114 0.000 1.409 293 I HN 0.176 nan 8.210 nan 0.000 0.507 294 G N 5.877 114.735 108.800 0.096 0.000 3.008 294 G HA2 0.376 4.334 3.960 -0.002 0.000 0.181 294 G HA3 0.376 4.334 3.960 -0.002 0.000 0.181 294 G C -1.792 173.154 174.900 0.077 0.000 1.309 294 G CA -0.492 44.657 45.100 0.082 0.000 1.009 294 G HN 0.428 nan 8.290 nan 0.000 0.584 295 P HA -0.097 nan 4.420 nan 0.000 0.221 295 P C 1.299 178.635 177.300 0.061 0.000 1.145 295 P CA 1.250 64.387 63.100 0.062 0.000 0.795 295 P CB 0.107 31.842 31.700 0.058 0.000 0.775 296 E N 0.853 121.083 120.200 0.049 0.000 2.338 296 E HA -0.015 4.333 4.350 -0.002 0.000 0.197 296 E C 1.129 177.815 176.600 0.144 0.000 1.007 296 E CA 1.118 57.525 56.400 0.011 0.000 0.849 296 E CB -1.065 28.553 29.700 -0.137 0.000 0.774 296 E HN 0.245 nan 8.360 nan 0.000 0.506 297 G N 0.977 109.880 108.800 0.172 0.000 2.760 297 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.246 297 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.246 297 G C -1.119 173.959 174.900 0.297 0.000 1.359 297 G CA -0.060 45.166 45.100 0.209 0.000 0.861 297 G HN 0.333 nan 8.290 nan 0.000 0.541 298 E N -0.866 119.434 120.200 0.166 0.000 2.266 298 E HA 0.482 4.831 4.350 -0.002 0.000 0.277 298 E C 0.936 177.405 176.600 -0.217 0.000 1.018 298 E CA -0.751 55.694 56.400 0.074 0.000 0.840 298 E CB 1.121 30.853 29.700 0.052 0.000 1.082 298 E HN 0.616 nan 8.360 nan 0.000 0.395 299 I N 5.398 125.677 120.570 -0.486 0.000 2.815 299 I HA 0.036 4.205 4.170 -0.002 0.000 0.291 299 I C -1.882 173.992 176.117 -0.405 0.000 1.209 299 I CA -1.345 59.370 61.300 -0.975 0.000 1.431 299 I CB 0.666 38.312 38.000 -0.590 0.000 1.351 299 I HN 0.485 nan 8.210 nan 0.000 0.585 300 P HA 0.057 nan 4.420 nan 0.000 0.272 300 P C -1.433 175.865 177.300 -0.004 0.000 1.230 300 P CA -0.303 62.759 63.100 -0.063 0.000 0.788 300 P CB 0.360 32.122 31.700 0.104 0.000 0.949 301 N N 2.176 120.908 118.700 0.053 0.000 2.415 301 N HA 0.075 4.813 4.740 -0.002 0.000 0.246 301 N C 1.417 176.974 175.510 0.078 0.000 1.078 301 N CA -0.359 52.741 53.050 0.083 0.000 0.942 301 N CB 0.334 38.879 38.487 0.096 0.000 1.140 301 N HN 0.278 nan 8.380 nan 0.000 0.501 302 I N 0.931 121.470 120.570 -0.052 0.000 2.335 302 I HA -0.213 3.955 4.170 -0.002 0.000 0.251 302 I C 0.796 176.664 176.117 -0.414 0.000 1.129 302 I CA 1.385 62.486 61.300 -0.331 0.000 1.402 302 I CB -0.484 37.114 38.000 -0.669 0.000 1.069 302 I HN 0.343 nan 8.210 nan 0.000 0.424 303 F N 0.295 120.369 119.950 0.206 0.000 2.850 303 F HA 0.497 5.022 4.527 -0.002 0.000 0.306 303 F C 1.581 177.482 175.800 0.169 0.000 1.162 303 F CA 0.126 58.263 58.000 0.228 0.000 1.327 303 F CB -0.397 38.785 39.000 0.304 0.000 0.953 303 F HN 0.134 nan 8.300 nan 0.000 0.507 304 G N 1.272 110.196 108.800 0.207 0.000 2.596 304 G HA2 -0.443 3.515 3.960 -0.002 0.000 0.295 304 G HA3 -0.443 3.515 3.960 -0.002 0.000 0.295 304 G C 1.340 176.249 174.900 0.014 0.000 1.240 304 G CA 0.797 45.949 45.100 0.087 0.000 0.985 304 G HN 0.496 nan 8.290 nan 0.000 0.555 305 K N -0.698 119.600 120.400 -0.170 0.000 2.442 305 K HA 0.334 4.652 4.320 -0.002 0.000 0.198 305 K C 2.178 178.590 176.600 -0.313 0.000 1.042 305 K CA 2.227 58.345 56.287 -0.282 0.000 0.958 305 K CB -0.476 31.765 32.500 -0.432 0.000 0.766 305 K HN 0.627 nan 8.250 nan 0.000 0.474 306 F N 1.172 121.100 119.950 -0.036 0.000 2.789 306 F HA 0.067 4.592 4.527 -0.003 0.000 0.300 306 F C 0.825 176.589 175.800 -0.060 0.000 1.132 306 F CA -0.210 57.691 58.000 -0.166 0.000 1.404 306 F CB 0.189 38.910 39.000 -0.465 0.000 1.114 306 F HN -0.084 nan 8.300 nan 0.000 0.584 307 T N 2.054 116.761 114.554 0.255 0.000 2.867 307 T HA 0.124 4.472 4.350 -0.002 0.000 0.297 307 T C 0.131 174.957 174.700 0.211 0.000 0.989 307 T CA 0.010 62.314 62.100 0.339 0.000 1.159 307 T CB 1.009 70.082 68.868 0.342 0.000 0.928 307 T HN -0.254 nan 8.240 nan 0.000 0.538 308 V N 5.001 125.039 119.914 0.206 0.000 2.364 308 V HA 0.280 4.399 4.120 -0.002 0.000 0.272 308 V C 1.354 177.541 176.094 0.156 0.000 1.036 308 V CA -0.379 61.998 62.300 0.127 0.000 0.880 308 V CB 1.123 32.978 31.823 0.054 0.000 0.991 308 V HN 1.141 nan 8.190 nan 0.000 0.460 309 T N -0.206 114.419 114.554 0.119 0.000 3.129 309 T HA 0.344 4.693 4.350 -0.002 0.000 0.267 309 T C 0.399 175.134 174.700 0.059 0.000 1.018 309 T CA 0.328 62.495 62.100 0.113 0.000 0.903 309 T CB 0.125 69.052 68.868 0.097 0.000 1.067 309 T HN 0.788 nan 8.240 nan 0.000 0.549 310 S N 0.000 115.734 115.700 0.057 0.000 2.498 310 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 310 S CA 0.000 58.228 58.200 0.046 0.000 1.107 310 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517