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 2rdz_1_C DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.674 174.700 -0.043 0.000 1.109 37 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 37 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 38 V N 1.675 121.555 119.914 -0.057 0.000 2.488 38 V HA 0.535 4.651 4.120 -0.007 0.000 0.277 38 V C 0.288 176.367 176.094 -0.024 0.000 1.046 38 V CA 0.048 62.316 62.300 -0.054 0.000 0.986 38 V CB 0.750 32.520 31.823 -0.087 0.000 0.989 38 V HN 0.915 nan 8.190 nan 0.000 0.475 39 E N 4.347 124.566 120.200 0.032 0.000 2.042 39 E HA 0.511 4.857 4.350 -0.007 0.000 0.260 39 E C 0.663 177.319 176.600 0.094 0.000 0.975 39 E CA -0.004 56.431 56.400 0.058 0.000 0.799 39 E CB 0.951 30.705 29.700 0.091 0.000 1.131 39 E HN 0.708 nan 8.360 nan 0.000 0.423 40 A N 4.938 127.770 122.820 0.021 0.000 2.167 40 A HA 0.016 4.332 4.320 -0.007 0.000 0.214 40 A C 0.566 178.181 177.584 0.051 0.000 1.151 40 A CA 0.310 52.360 52.037 0.023 0.000 0.735 40 A CB -0.066 18.919 19.000 -0.026 0.000 0.802 40 A HN 0.398 nan 8.150 nan 0.000 0.467 41 K N 1.778 122.195 120.400 0.028 0.000 2.183 41 K HA 0.143 4.459 4.320 -0.007 0.000 0.272 41 K C -0.030 176.599 176.600 0.047 0.000 1.113 41 K CA -0.410 55.892 56.287 0.025 0.000 0.949 41 K CB 0.280 32.762 32.500 -0.031 0.000 1.365 41 K HN 0.301 nan 8.250 nan 0.000 0.420 42 N N 2.590 121.368 118.700 0.129 0.000 2.137 42 N HA -0.198 4.538 4.740 -0.007 0.000 0.190 42 N C 0.825 176.448 175.510 0.188 0.000 1.017 42 N CA 1.438 54.578 53.050 0.150 0.000 0.859 42 N CB 0.172 38.608 38.487 -0.085 0.000 1.002 42 N HN 0.495 nan 8.380 nan 0.000 0.428 43 E N 0.381 120.668 120.200 0.145 0.000 2.187 43 E HA -0.146 4.200 4.350 -0.007 0.000 0.199 43 E C 1.848 178.310 176.600 -0.230 0.000 1.004 43 E CA 1.316 57.683 56.400 -0.056 0.000 0.813 43 E CB -0.755 28.933 29.700 -0.020 0.000 0.736 43 E HN 0.331 nan 8.360 nan 0.000 0.468 44 T N 0.313 114.709 114.554 -0.265 0.000 2.721 44 T HA -0.192 4.154 4.350 -0.007 0.000 0.268 44 T C 1.043 175.428 174.700 -0.525 0.000 1.038 44 T CA 1.430 63.242 62.100 -0.479 0.000 1.145 44 T CB -0.356 68.057 68.868 -0.759 0.000 0.858 44 T HN 0.166 nan 8.240 nan 0.000 0.459 45 F N 0.540 120.434 119.950 -0.092 0.000 2.765 45 F HA 0.492 5.015 4.527 -0.007 0.000 0.302 45 F C 2.163 177.884 175.800 -0.132 0.000 1.111 45 F CA -0.408 57.588 58.000 -0.006 0.000 1.359 45 F CB -0.582 38.501 39.000 0.138 0.000 1.097 45 F HN 0.093 nan 8.300 nan 0.000 0.577 46 A N 1.156 123.790 122.820 -0.309 0.000 1.877 46 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 46 A C -0.073 177.354 177.584 -0.260 0.000 1.186 46 A CA 1.492 53.188 52.037 -0.569 0.000 0.620 46 A CB -1.825 16.504 19.000 -1.118 0.000 0.822 46 A HN 0.191 nan 8.150 nan 0.000 0.443 47 P HA -0.163 nan 4.420 nan 0.000 0.215 47 P C 1.631 178.816 177.300 -0.192 0.000 1.153 47 P CA 1.682 64.677 63.100 -0.175 0.000 0.853 47 P CB 0.011 31.614 31.700 -0.162 0.000 0.788 48 Q N -1.006 118.645 119.800 -0.248 0.000 2.187 48 Q HA -0.103 4.233 4.340 -0.007 0.000 0.199 48 Q C 0.199 175.821 176.000 -0.628 0.000 0.957 48 Q CA 1.470 57.000 55.803 -0.456 0.000 0.857 48 Q CB -0.424 27.967 28.738 -0.578 0.000 0.929 48 Q HN 0.387 nan 8.270 nan 0.000 0.453 49 H N -0.584 118.420 119.070 -0.111 0.000 2.386 49 H HA 0.220 4.772 4.556 -0.007 0.000 0.232 49 H C -1.968 173.308 175.328 -0.087 0.000 1.416 49 H CA -1.699 54.261 56.048 -0.146 0.000 1.285 49 H CB 1.050 30.690 29.762 -0.204 0.000 1.625 49 H HN 0.231 nan 8.280 nan 0.000 0.521 50 P HA -0.157 nan 4.420 nan 0.000 0.217 50 P C 0.689 177.974 177.300 -0.026 0.000 1.150 50 P CA 1.160 64.259 63.100 -0.002 0.000 0.832 50 P CB 0.701 32.369 31.700 -0.053 0.000 0.787 51 D N -0.000 120.277 120.400 -0.204 0.000 2.097 51 D HA -0.132 4.504 4.640 -0.007 0.000 0.197 51 D C 2.156 178.273 176.300 -0.305 0.000 0.984 51 D CA 1.203 54.901 54.000 -0.502 0.000 0.826 51 D CB -0.490 39.594 40.800 -1.194 0.000 0.973 51 D HN 0.169 nan 8.370 nan 0.000 0.460 52 Q N -0.284 119.398 119.800 -0.197 0.000 2.079 52 Q HA -0.139 4.197 4.340 -0.007 0.000 0.200 52 Q C 2.004 177.994 176.000 -0.017 0.000 0.974 52 Q CA 0.903 56.574 55.803 -0.219 0.000 0.840 52 Q CB -0.535 27.880 28.738 -0.538 0.000 0.898 52 Q HN 0.422 nan 8.270 nan 0.000 0.430 53 Y N 0.635 120.918 120.300 -0.028 0.000 2.114 53 Y HA -0.195 4.350 4.550 -0.007 0.000 0.284 53 Y C 1.668 177.740 175.900 0.288 0.000 1.143 53 Y CA 1.474 59.647 58.100 0.122 0.000 1.135 53 Y CB -0.116 38.389 38.460 0.077 0.000 0.980 53 Y HN 0.035 nan 8.280 nan 0.000 0.499 54 L N -0.335 121.030 121.223 0.237 0.000 2.083 54 L HA -0.212 4.124 4.340 -0.007 0.000 0.209 54 L C 2.657 179.599 176.870 0.120 0.000 1.083 54 L CA 1.600 56.536 54.840 0.160 0.000 0.752 54 L CB -0.788 41.363 42.059 0.154 0.000 0.899 54 L HN 0.369 nan 8.230 nan 0.000 0.433 55 S N -1.147 114.662 115.700 0.183 0.000 2.387 55 S HA -0.233 4.233 4.470 -0.007 0.000 0.226 55 S C 1.668 176.408 174.600 0.234 0.000 1.026 55 S CA 0.528 58.865 58.200 0.229 0.000 0.972 55 S CB -0.925 62.492 63.200 0.361 0.000 0.814 55 S HN 0.598 nan 8.310 nan 0.000 0.477 56 W N 2.799 124.149 121.300 0.084 0.000 2.335 56 W HA -0.096 4.559 4.660 -0.008 0.000 0.311 56 W C 2.283 178.767 176.519 -0.058 0.000 1.213 56 W CA 1.789 59.174 57.345 0.067 0.000 1.274 56 W CB -0.275 29.210 29.460 0.042 0.000 1.148 56 W HN 0.267 nan 8.180 nan 0.000 0.498 57 K N 0.202 120.503 120.400 -0.165 0.000 2.147 57 K HA -0.118 4.198 4.320 -0.007 0.000 0.205 57 K C 2.044 178.445 176.600 -0.331 0.000 1.049 57 K CA 1.381 57.378 56.287 -0.484 0.000 0.936 57 K CB -0.472 31.864 32.500 -0.274 0.000 0.722 57 K HN 0.164 nan 8.250 nan 0.000 0.446 58 A N 0.726 123.459 122.820 -0.145 0.000 2.216 58 A HA -0.084 4.232 4.320 -0.007 0.000 0.214 58 A C 1.834 179.370 177.584 -0.080 0.000 1.160 58 A CA 1.589 53.584 52.037 -0.071 0.000 0.725 58 A CB -0.839 18.170 19.000 0.015 0.000 0.784 58 A HN 0.589 nan 8.150 nan 0.000 0.472 59 T N -1.594 112.867 114.554 -0.155 0.000 3.025 59 T HA -0.143 4.202 4.350 -0.007 0.000 0.270 59 T C 1.818 176.473 174.700 -0.074 0.000 1.126 59 T CA 1.588 63.622 62.100 -0.110 0.000 1.105 59 T CB -0.816 67.960 68.868 -0.153 0.000 0.884 59 T HN 0.718 nan 8.240 nan 0.000 0.522 60 S N 1.412 116.993 115.700 -0.199 0.000 2.469 60 S HA -0.106 4.360 4.470 -0.007 0.000 0.238 60 S C 1.727 176.426 174.600 0.166 0.000 0.998 60 S CA 0.888 58.975 58.200 -0.187 0.000 0.957 60 S CB -0.533 62.488 63.200 -0.299 0.000 0.764 60 S HN 0.739 nan 8.310 nan 0.000 0.514 61 E N 0.933 121.193 120.200 0.099 0.000 2.347 61 E HA -0.018 4.328 4.350 -0.007 0.000 0.196 61 E C 0.591 177.270 176.600 0.132 0.000 1.008 61 E CA 0.500 56.966 56.400 0.110 0.000 0.852 61 E CB -0.067 29.670 29.700 0.062 0.000 0.783 61 E HN 0.715 nan 8.360 nan 0.000 0.505 62 Q N 0.654 120.559 119.800 0.175 0.000 3.006 62 Q HA 0.095 4.431 4.340 -0.007 0.000 0.260 62 Q C 0.448 176.519 176.000 0.119 0.000 1.356 62 Q CA -0.212 55.666 55.803 0.125 0.000 1.070 62 Q CB 0.614 29.410 28.738 0.097 0.000 1.507 62 Q HN 0.097 nan 8.270 nan 0.000 0.568 63 S N -0.814 114.875 115.700 -0.019 0.000 2.512 63 S HA 0.025 4.491 4.470 -0.007 0.000 0.216 63 S C 0.526 174.898 174.600 -0.379 0.000 1.006 63 S CA -0.457 57.514 58.200 -0.381 0.000 0.915 63 S CB 0.295 63.391 63.200 -0.174 0.000 0.824 63 S HN 0.533 nan 8.310 nan 0.000 0.497 64 E N 2.068 122.154 120.200 -0.189 0.000 2.366 64 E HA 0.124 4.470 4.350 -0.007 0.000 0.266 64 E C -0.350 176.144 176.600 -0.177 0.000 1.015 64 E CA -0.242 56.066 56.400 -0.154 0.000 0.906 64 E CB 0.462 30.109 29.700 -0.088 0.000 0.979 64 E HN 0.287 nan 8.360 nan 0.000 0.443 65 R N 4.491 124.886 120.500 -0.175 0.000 2.247 65 R HA 0.245 4.581 4.340 -0.007 0.000 0.329 65 R C -1.332 174.897 176.300 -0.118 0.000 1.014 65 R CA -0.566 55.438 56.100 -0.159 0.000 0.907 65 R CB 0.834 31.033 30.300 -0.168 0.000 1.146 65 R HN 0.308 nan 8.270 nan 0.000 0.499 66 V N 3.940 123.782 119.914 -0.120 0.000 2.461 66 V HA 0.040 4.156 4.120 -0.007 0.000 0.275 66 V C 0.204 176.236 176.094 -0.104 0.000 1.047 66 V CA -0.446 61.794 62.300 -0.100 0.000 0.955 66 V CB 1.297 33.061 31.823 -0.098 0.000 0.988 66 V HN 0.650 nan 8.190 nan 0.000 0.471 67 D N 4.214 124.575 120.400 -0.064 0.000 2.338 67 D HA 0.298 4.934 4.640 -0.007 0.000 0.255 67 D C 0.821 177.115 176.300 -0.011 0.000 1.237 67 D CA 0.236 54.213 54.000 -0.039 0.000 0.883 67 D CB 1.779 42.573 40.800 -0.010 0.000 1.087 67 D HN 0.583 nan 8.370 nan 0.000 0.485 68 A N 4.523 127.327 122.820 -0.025 0.000 1.970 68 A HA -0.049 4.267 4.320 -0.007 0.000 0.216 68 A C 2.288 179.999 177.584 0.212 0.000 1.170 68 A CA 0.544 52.625 52.037 0.072 0.000 0.645 68 A CB -0.278 18.711 19.000 -0.017 0.000 0.816 68 A HN 0.701 nan 8.150 nan 0.000 0.447 69 L N -0.692 120.677 121.223 0.242 0.000 2.046 69 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 69 L C 3.076 180.023 176.870 0.127 0.000 1.077 69 L CA 1.062 56.038 54.840 0.226 0.000 0.747 69 L CB -0.659 41.536 42.059 0.227 0.000 0.896 69 L HN 0.421 nan 8.230 nan 0.000 0.432 70 A N -0.025 122.849 122.820 0.089 0.000 1.902 70 A HA -0.270 4.046 4.320 -0.007 0.000 0.217 70 A C 2.281 179.897 177.584 0.052 0.000 1.181 70 A CA 1.963 54.033 52.037 0.055 0.000 0.623 70 A CB -0.527 18.493 19.000 0.033 0.000 0.818 70 A HN 0.474 nan 8.150 nan 0.000 0.443 71 E N -0.899 119.338 120.200 0.061 0.000 2.106 71 E HA -0.180 4.166 4.350 -0.007 0.000 0.192 71 E C -0.321 176.321 176.600 0.069 0.000 0.984 71 E CA 1.150 57.585 56.400 0.058 0.000 0.806 71 E CB 0.114 29.852 29.700 0.064 0.000 0.750 71 E HN 0.419 nan 8.360 nan 0.000 0.458 72 D N -1.141 119.316 120.400 0.094 0.000 2.405 72 D HA 0.164 4.799 4.640 -0.007 0.000 0.264 72 D C -2.280 174.060 176.300 0.067 0.000 1.240 72 D CA -2.112 51.939 54.000 0.084 0.000 0.893 72 D CB 1.335 42.208 40.800 0.121 0.000 1.198 72 D HN -0.110 nan 8.370 nan 0.000 0.514 73 P HA -0.032 nan 4.420 nan 0.000 0.225 73 P C 1.166 178.463 177.300 -0.005 0.000 1.148 73 P CA 0.662 63.782 63.100 0.033 0.000 0.779 73 P CB 0.315 32.030 31.700 0.025 0.000 0.780 74 R N -0.501 119.975 120.500 -0.041 0.000 2.127 74 R HA -0.080 4.255 4.340 -0.007 0.000 0.238 74 R C 2.146 178.324 176.300 -0.203 0.000 1.134 74 R CA 1.044 57.079 56.100 -0.108 0.000 0.975 74 R CB -1.097 29.120 30.300 -0.138 0.000 0.865 74 R HN 0.261 nan 8.270 nan 0.000 0.447 75 L N 0.236 121.329 121.223 -0.218 0.000 2.079 75 L HA -0.208 4.128 4.340 -0.007 0.000 0.210 75 L C 2.314 179.014 176.870 -0.284 0.000 1.081 75 L CA 1.053 55.603 54.840 -0.483 0.000 0.752 75 L CB -0.622 41.216 42.059 -0.368 0.000 0.896 75 L HN 0.042 nan 8.230 nan 0.000 0.433 76 V N -0.052 119.842 119.914 -0.034 0.000 2.332 76 V HA -0.283 3.833 4.120 -0.007 0.000 0.248 76 V C 2.428 178.527 176.094 0.010 0.000 1.055 76 V CA 1.460 63.801 62.300 0.069 0.000 1.038 76 V CB -0.375 31.494 31.823 0.076 0.000 0.651 76 V HN 0.286 nan 8.190 nan 0.000 0.450 77 I N -0.224 120.307 120.570 -0.065 0.000 2.163 77 I HA -0.170 3.996 4.170 -0.007 0.000 0.240 77 I C 2.389 178.350 176.117 -0.258 0.000 1.081 77 I CA 1.618 62.842 61.300 -0.127 0.000 1.353 77 I CB -1.265 36.702 38.000 -0.057 0.000 1.054 77 I HN 0.256 nan 8.210 nan 0.000 0.407 78 L N -0.978 120.057 121.223 -0.313 0.000 2.127 78 L HA -0.194 4.142 4.340 -0.007 0.000 0.211 78 L C 1.738 178.603 176.870 -0.007 0.000 1.089 78 L CA 1.229 55.864 54.840 -0.343 0.000 0.757 78 L CB -0.585 41.127 42.059 -0.579 0.000 0.899 78 L HN 0.394 nan 8.230 nan 0.000 0.434 79 W N 0.508 121.849 121.300 0.069 0.000 3.223 79 W HA 0.412 5.067 4.660 -0.008 0.000 0.389 79 W C 0.847 177.380 176.519 0.024 0.000 1.118 79 W CA -1.323 56.054 57.345 0.053 0.000 1.902 79 W CB -0.899 28.535 29.460 -0.043 0.000 1.094 79 W HN -0.072 nan 8.180 nan 0.000 0.666 80 A N 0.530 123.479 122.820 0.216 0.000 2.546 80 A HA 0.406 4.722 4.320 -0.007 0.000 0.243 80 A C 1.529 179.279 177.584 0.277 0.000 1.063 80 A CA 1.593 53.713 52.037 0.138 0.000 0.757 80 A CB -0.278 18.714 19.000 -0.013 0.000 0.991 80 A HN 0.947 nan 8.150 nan 0.000 0.503 81 G N 0.306 109.210 108.800 0.172 0.000 2.195 81 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.246 81 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.246 81 G C -0.038 174.908 174.900 0.077 0.000 0.984 81 G CA 0.662 45.892 45.100 0.216 0.000 0.633 81 G HN 1.357 nan 8.290 nan 0.000 0.525 82 Y N 0.484 120.540 120.300 -0.407 0.000 2.468 82 Y HA 0.606 5.152 4.550 -0.006 0.000 0.342 82 Y C -1.820 173.881 175.900 -0.332 0.000 1.021 82 Y CA -2.089 55.596 58.100 -0.691 0.000 1.079 82 Y CB 2.145 39.602 38.460 -1.671 0.000 1.226 82 Y HN -0.068 nan 8.280 nan 0.000 0.460 83 P HA -0.137 nan 4.420 nan 0.000 0.221 83 P C 1.154 178.251 177.300 -0.339 0.000 1.145 83 P CA 1.509 64.333 63.100 -0.459 0.000 0.795 83 P CB 0.019 31.372 31.700 -0.578 0.000 0.775 84 F N 0.324 119.984 119.950 -0.482 0.000 2.333 84 F HA -0.149 4.374 4.527 -0.006 0.000 0.300 84 F C 2.341 178.168 175.800 0.045 0.000 1.083 84 F CA 1.649 59.450 58.000 -0.332 0.000 1.395 84 F CB -1.110 37.361 39.000 -0.882 0.000 1.056 84 F HN 0.016 nan 8.300 nan 0.000 0.529 85 S N -0.167 115.667 115.700 0.222 0.000 2.481 85 S HA -0.093 4.373 4.470 -0.007 0.000 0.231 85 S C 1.928 176.601 174.600 0.121 0.000 0.996 85 S CA 0.441 58.782 58.200 0.235 0.000 0.942 85 S CB -0.314 62.989 63.200 0.170 0.000 0.768 85 S HN 0.406 nan 8.310 nan 0.000 0.520 86 R N 0.744 121.261 120.500 0.029 0.000 2.090 86 R HA 0.295 4.631 4.340 -0.007 0.000 0.219 86 R C -0.314 175.987 176.300 0.001 0.000 1.100 86 R CA 0.999 57.092 56.100 -0.011 0.000 0.991 86 R CB -0.015 30.235 30.300 -0.082 0.000 0.893 86 R HN 0.373 nan 8.270 nan 0.000 0.443 87 D N -1.168 119.223 120.400 -0.015 0.000 2.871 87 D HA 0.147 4.783 4.640 -0.007 0.000 0.209 87 D C -2.054 174.264 176.300 0.029 0.000 1.292 87 D CA -0.599 53.396 54.000 -0.009 0.000 0.869 87 D CB 1.133 41.880 40.800 -0.090 0.000 1.663 87 D HN -0.076 nan 8.370 nan 0.000 0.557 88 Y N 3.535 123.819 120.300 -0.026 0.000 2.287 88 Y HA 0.424 4.971 4.550 -0.005 0.000 0.321 88 Y C -1.681 174.269 175.900 0.084 0.000 1.173 88 Y CA -0.699 57.414 58.100 0.022 0.000 1.124 88 Y CB 0.887 39.494 38.460 0.246 0.000 1.201 88 Y HN 0.231 nan 8.280 nan 0.000 0.421 89 N N 4.831 123.352 118.700 -0.298 0.000 2.404 89 N HA 0.410 5.146 4.740 -0.007 0.000 0.297 89 N C -1.022 174.197 175.510 -0.485 0.000 1.163 89 N CA -0.891 51.965 53.050 -0.323 0.000 0.864 89 N CB 1.949 40.337 38.487 -0.166 0.000 1.247 89 N HN 0.562 nan 8.380 nan 0.000 0.510 90 K N 1.211 121.372 120.400 -0.398 0.000 2.258 90 K HA 0.226 4.542 4.320 -0.007 0.000 0.264 90 K C -1.979 174.473 176.600 -0.247 0.000 1.007 90 K CA -0.980 55.029 56.287 -0.464 0.000 0.941 90 K CB 0.068 32.299 32.500 -0.449 0.000 0.966 90 K HN 0.385 nan 8.250 nan 0.000 0.480 91 P HA 0.038 nan 4.420 nan 0.000 0.272 91 P C -0.859 176.427 177.300 -0.024 0.000 1.230 91 P CA -0.007 63.088 63.100 -0.008 0.000 0.788 91 P CB 0.739 32.501 31.700 0.104 0.000 0.949 92 R N -0.095 120.421 120.500 0.026 0.000 3.212 92 R HA 0.730 5.066 4.340 -0.007 0.000 0.240 92 R C 0.303 176.681 176.300 0.130 0.000 1.470 92 R CA -1.063 55.056 56.100 0.033 0.000 1.041 92 R CB -0.329 29.931 30.300 -0.067 0.000 1.494 92 R HN 0.360 nan 8.270 nan 0.000 0.502 93 G N -0.532 108.402 108.800 0.224 0.000 2.484 93 G HA2 -0.000 3.955 3.960 -0.007 0.000 0.235 93 G HA3 -0.000 3.955 3.960 -0.007 0.000 0.235 93 G C 0.070 175.092 174.900 0.203 0.000 1.282 93 G CA -0.161 45.047 45.100 0.179 0.000 0.857 93 G HN 0.731 nan 8.290 nan 0.000 0.571 94 H N 1.567 120.662 119.070 0.042 0.000 2.431 94 H HA -0.226 4.325 4.556 -0.007 0.000 0.297 94 H C 2.800 178.076 175.328 -0.088 0.000 1.115 94 H CA 1.062 57.114 56.048 0.006 0.000 1.277 94 H CB 0.269 30.025 29.762 -0.010 0.000 1.372 94 H HN 0.598 nan 8.280 nan 0.000 0.516 95 A N 0.587 123.317 122.820 -0.150 0.000 2.032 95 A HA -0.184 4.132 4.320 -0.007 0.000 0.221 95 A C 1.472 178.795 177.584 -0.435 0.000 1.165 95 A CA 1.388 53.154 52.037 -0.451 0.000 0.645 95 A CB -0.596 17.963 19.000 -0.736 0.000 0.807 95 A HN 0.350 nan 8.150 nan 0.000 0.453 96 F N -0.997 118.970 119.950 0.028 0.000 2.727 96 F HA 0.353 4.876 4.527 -0.007 0.000 0.302 96 F C 2.291 178.149 175.800 0.097 0.000 1.097 96 F CA -0.031 58.003 58.000 0.056 0.000 1.330 96 F CB -0.259 38.764 39.000 0.037 0.000 1.084 96 F HN 0.223 nan 8.300 nan 0.000 0.578 97 A N 0.279 123.236 122.820 0.227 0.000 1.873 97 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 97 A C 2.353 180.086 177.584 0.249 0.000 1.193 97 A CA 2.403 54.569 52.037 0.215 0.000 0.629 97 A CB -1.130 17.974 19.000 0.173 0.000 0.826 97 A HN 0.159 nan 8.150 nan 0.000 0.447 98 V N 0.088 120.157 119.914 0.260 0.000 2.295 98 V HA -0.230 3.885 4.120 -0.007 0.000 0.246 98 V C 3.035 179.349 176.094 0.367 0.000 1.049 98 V CA 2.539 65.052 62.300 0.355 0.000 1.024 98 V CB -1.294 30.711 31.823 0.303 0.000 0.648 98 V HN 0.859 nan 8.190 nan 0.000 0.447 99 T N -1.482 113.251 114.554 0.298 0.000 2.788 99 T HA -0.231 4.114 4.350 -0.007 0.000 0.268 99 T C 1.591 176.449 174.700 0.263 0.000 1.044 99 T CA 1.861 64.138 62.100 0.295 0.000 1.139 99 T CB -0.408 68.629 68.868 0.282 0.000 0.867 99 T HN 0.442 nan 8.240 nan 0.000 0.454 100 D N 0.520 121.061 120.400 0.235 0.000 2.149 100 D HA -0.014 4.622 4.640 -0.007 0.000 0.201 100 D C 2.245 178.606 176.300 0.102 0.000 0.972 100 D CA 0.817 54.905 54.000 0.146 0.000 0.835 100 D CB -0.619 40.255 40.800 0.123 0.000 0.966 100 D HN 0.335 nan 8.370 nan 0.000 0.476 101 V N 0.872 120.872 119.914 0.143 0.000 2.515 101 V HA -0.209 3.907 4.120 -0.007 0.000 0.250 101 V C 2.258 178.418 176.094 0.109 0.000 1.058 101 V CA 1.569 63.895 62.300 0.042 0.000 1.064 101 V CB -0.108 31.757 31.823 0.071 0.000 0.675 101 V HN 0.073 nan 8.190 nan 0.000 0.461 102 R N -0.355 120.392 120.500 0.412 0.000 2.075 102 R HA -0.102 4.234 4.340 -0.007 0.000 0.232 102 R C 2.173 178.708 176.300 0.391 0.000 1.126 102 R CA 1.883 58.373 56.100 0.650 0.000 0.963 102 R CB -0.178 30.505 30.300 0.639 0.000 0.858 102 R HN 0.597 nan 8.270 nan 0.000 0.435 103 E N -0.261 120.071 120.200 0.220 0.000 2.385 103 E HA -0.019 4.327 4.350 -0.007 0.000 0.194 103 E C 0.398 177.009 176.600 0.018 0.000 1.013 103 E CA 0.122 56.604 56.400 0.138 0.000 0.866 103 E CB 0.348 30.119 29.700 0.119 0.000 0.832 103 E HN 0.056 nan 8.360 nan 0.000 0.500 104 T N 0.540 115.057 114.554 -0.061 0.000 2.940 104 T HA 0.024 4.370 4.350 -0.007 0.000 0.309 104 T C 1.366 175.948 174.700 -0.197 0.000 1.056 104 T CA -0.187 61.827 62.100 -0.144 0.000 1.137 104 T CB 0.495 69.234 68.868 -0.214 0.000 0.976 104 T HN 0.060 nan 8.240 nan 0.000 0.547 105 L N 4.277 125.397 121.223 -0.171 0.000 2.187 105 L HA -0.091 4.245 4.340 -0.007 0.000 0.213 105 L C 2.929 179.637 176.870 -0.270 0.000 1.100 105 L CA 1.145 55.873 54.840 -0.186 0.000 0.765 105 L CB -0.451 41.529 42.059 -0.132 0.000 0.904 105 L HN 0.698 nan 8.230 nan 0.000 0.437 106 R N -0.017 120.282 120.500 -0.334 0.000 2.127 106 R HA -0.146 4.189 4.340 -0.007 0.000 0.238 106 R C 2.139 178.162 176.300 -0.463 0.000 1.134 106 R CA 1.938 57.790 56.100 -0.414 0.000 0.975 106 R CB -0.753 29.240 30.300 -0.512 0.000 0.865 106 R HN 0.523 nan 8.270 nan 0.000 0.447 107 T N -2.368 111.837 114.554 -0.580 0.000 3.100 107 T HA 0.246 4.592 4.350 -0.007 0.000 0.253 107 T C 1.175 175.535 174.700 -0.567 0.000 1.118 107 T CA 0.213 61.830 62.100 -0.806 0.000 1.058 107 T CB 0.229 68.117 68.868 -1.633 0.000 0.953 107 T HN 0.471 nan 8.240 nan 0.000 0.515 108 G N 1.605 110.147 108.800 -0.430 0.000 2.575 108 G HA2 0.084 4.040 3.960 -0.007 0.000 0.267 108 G HA3 0.084 4.040 3.960 -0.007 0.000 0.267 108 G C 0.186 174.787 174.900 -0.499 0.000 1.264 108 G CA -0.115 44.782 45.100 -0.338 0.000 0.935 108 G HN 1.460 nan 8.290 nan 0.000 0.568 109 A N 0.972 123.571 122.820 -0.367 0.000 3.248 109 A HA 0.716 5.031 4.320 -0.007 0.000 0.315 109 A C -1.775 175.736 177.584 -0.121 0.000 0.974 109 A CA -0.073 51.722 52.037 -0.403 0.000 0.939 109 A CB 0.751 19.697 19.000 -0.089 0.000 1.061 109 A HN 0.733 nan 8.150 nan 0.000 0.481 110 P HA 0.139 nan 4.420 nan 0.000 0.271 110 P C 0.064 177.536 177.300 0.286 0.000 1.216 110 P CA 0.050 63.245 63.100 0.159 0.000 0.776 110 P CB 1.174 33.040 31.700 0.277 0.000 0.881 111 K N 1.667 122.189 120.400 0.205 0.000 2.334 111 K HA 0.078 4.394 4.320 -0.007 0.000 0.195 111 K C 0.684 177.391 176.600 0.179 0.000 1.045 111 K CA 0.630 57.024 56.287 0.177 0.000 1.004 111 K CB -0.131 32.438 32.500 0.115 0.000 0.837 111 K HN 0.631 nan 8.250 nan 0.000 0.510 112 N N -1.866 116.952 118.700 0.196 0.000 3.039 112 N HA 0.309 5.045 4.740 -0.007 0.000 0.257 112 N C 0.095 175.724 175.510 0.199 0.000 1.497 112 N CA -0.285 52.875 53.050 0.184 0.000 0.861 112 N CB 0.514 39.075 38.487 0.122 0.000 1.479 112 N HN -0.196 nan 8.380 nan 0.000 0.547 113 A N -0.930 121.981 122.820 0.152 0.000 2.172 113 A HA -0.048 4.268 4.320 -0.007 0.000 0.216 113 A C 0.901 178.545 177.584 0.101 0.000 1.154 113 A CA 1.022 53.129 52.037 0.117 0.000 0.701 113 A CB -0.653 18.384 19.000 0.062 0.000 0.789 113 A HN 0.706 nan 8.150 nan 0.000 0.465 114 E N -0.643 119.616 120.200 0.099 0.000 2.498 114 E HA 0.064 4.410 4.350 -0.007 0.000 0.203 114 E C -0.523 176.127 176.600 0.084 0.000 1.013 114 E CA -0.301 56.145 56.400 0.077 0.000 0.927 114 E CB 0.306 30.043 29.700 0.063 0.000 1.012 114 E HN 0.489 nan 8.360 nan 0.000 0.482 115 D N 0.044 120.513 120.400 0.115 0.000 2.440 115 D HA 0.477 5.113 4.640 -0.007 0.000 0.258 115 D C 0.244 176.621 176.300 0.128 0.000 1.092 115 D CA 0.492 54.558 54.000 0.110 0.000 1.016 115 D CB 1.266 42.139 40.800 0.123 0.000 1.141 115 D HN 0.109 nan 8.370 nan 0.000 0.552 116 G N 0.656 109.508 108.800 0.087 0.000 2.690 116 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.686 116 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.686 116 G C -1.963 172.954 174.900 0.029 0.000 1.277 116 G CA -0.267 44.871 45.100 0.064 0.000 0.799 116 G HN 0.415 nan 8.290 nan 0.000 0.613 117 P HA 0.073 nan 4.420 nan 0.000 0.219 117 P C 0.955 178.236 177.300 -0.030 0.000 1.150 117 P CA 0.981 64.052 63.100 -0.050 0.000 0.814 117 P CB 0.306 31.937 31.700 -0.115 0.000 0.787 118 L N 0.564 121.765 121.223 -0.036 0.000 2.330 118 L HA 0.504 4.839 4.340 -0.007 0.000 0.271 118 L C -2.351 174.549 176.870 0.050 0.000 1.013 118 L CA -2.616 52.213 54.840 -0.020 0.000 0.816 118 L CB 2.086 44.048 42.059 -0.162 0.000 1.287 118 L HN -0.197 nan 8.230 nan 0.000 0.435 119 P HA 0.214 nan 4.420 nan 0.000 0.281 119 P C 0.428 177.732 177.300 0.008 0.000 1.281 119 P CA -0.672 62.398 63.100 -0.051 0.000 0.811 119 P CB 0.919 32.480 31.700 -0.232 0.000 1.154 120 M N 0.224 119.821 119.600 -0.005 0.000 2.192 120 M HA -0.186 4.290 4.480 -0.007 0.000 0.259 120 M C 2.000 178.346 176.300 0.077 0.000 1.071 120 M CA 2.093 57.425 55.300 0.053 0.000 1.082 120 M CB -2.029 30.442 32.600 -0.215 0.000 1.373 120 M HN 0.471 nan 8.290 nan 0.000 0.408 121 A N -0.838 121.961 122.820 -0.034 0.000 2.076 121 A HA -0.198 4.118 4.320 -0.007 0.000 0.220 121 A C 2.402 180.107 177.584 0.202 0.000 1.160 121 A CA 1.655 53.747 52.037 0.092 0.000 0.653 121 A CB -1.217 17.480 19.000 -0.506 0.000 0.801 121 A HN 0.613 nan 8.150 nan 0.000 0.455 122 C N -2.707 116.680 119.300 0.146 0.000 2.422 122 C HA -0.138 4.318 4.460 -0.007 0.000 0.286 122 C C 2.126 177.215 174.990 0.165 0.000 1.412 122 C CA 0.309 59.401 59.018 0.123 0.000 1.786 122 C CB -1.961 25.688 27.740 -0.151 0.000 1.835 122 C HN 0.855 nan 8.230 nan 0.000 0.533 123 W N 0.712 122.239 121.300 0.378 0.000 2.584 123 W HA -0.055 4.601 4.660 -0.007 0.000 0.264 123 W C 2.508 179.185 176.519 0.264 0.000 1.264 123 W CA 0.454 58.000 57.345 0.335 0.000 1.306 123 W CB -0.430 29.198 29.460 0.281 0.000 1.110 123 W HN 0.144 nan 8.180 nan 0.000 0.606 124 S N -0.541 115.460 115.700 0.501 0.000 2.400 124 S HA -0.196 4.270 4.470 -0.007 0.000 0.232 124 S C 1.117 175.875 174.600 0.263 0.000 1.025 124 S CA 1.044 59.484 58.200 0.400 0.000 0.993 124 S CB -0.537 62.909 63.200 0.409 0.000 0.808 124 S HN 0.273 nan 8.310 nan 0.000 0.478 125 C N 1.524 120.945 119.300 0.202 0.000 2.548 125 C HA 0.425 4.881 4.460 -0.007 0.000 0.297 125 C C 1.434 176.478 174.990 0.090 0.000 1.422 125 C CA -0.769 58.313 59.018 0.107 0.000 1.785 125 C CB -0.813 26.942 27.740 0.024 0.000 2.593 125 C HN 0.384 nan 8.230 nan 0.000 0.545 126 K N 0.253 120.754 120.400 0.168 0.000 2.511 126 K HA 0.216 4.532 4.320 -0.007 0.000 0.209 126 K C 0.356 177.063 176.600 0.178 0.000 1.301 126 K CA 0.460 56.866 56.287 0.199 0.000 0.967 126 K CB 0.833 33.535 32.500 0.338 0.000 1.109 126 K HN 0.316 nan 8.250 nan 0.000 0.561 127 S N 0.825 116.611 115.700 0.145 0.000 2.535 127 S HA 0.316 4.782 4.470 -0.007 0.000 0.272 127 S C -2.603 172.010 174.600 0.021 0.000 1.149 127 S CA -1.039 57.219 58.200 0.096 0.000 0.888 127 S CB 1.860 65.118 63.200 0.097 0.000 1.110 127 S HN -0.201 nan 8.310 nan 0.000 0.463 128 P HA 0.040 nan 4.420 nan 0.000 0.230 128 P C 0.644 177.893 177.300 -0.086 0.000 1.158 128 P CA 0.665 63.738 63.100 -0.044 0.000 0.769 128 P CB 0.003 31.692 31.700 -0.018 0.000 0.807 129 D N -0.121 120.228 120.400 -0.084 0.000 2.265 129 D HA -0.093 4.543 4.640 -0.007 0.000 0.208 129 D C 1.938 178.122 176.300 -0.193 0.000 0.977 129 D CA 0.827 54.745 54.000 -0.138 0.000 0.871 129 D CB -0.177 40.522 40.800 -0.169 0.000 0.925 129 D HN 0.052 nan 8.370 nan 0.000 0.485 130 V N 1.606 121.401 119.914 -0.199 0.000 2.295 130 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 130 V C 2.659 178.479 176.094 -0.456 0.000 1.049 130 V CA 1.832 63.901 62.300 -0.384 0.000 1.024 130 V CB -0.775 30.872 31.823 -0.293 0.000 0.648 130 V HN 0.176 nan 8.190 nan 0.000 0.447 131 A N 0.049 122.690 122.820 -0.299 0.000 1.908 131 A HA -0.293 4.022 4.320 -0.007 0.000 0.218 131 A C 2.408 179.853 177.584 -0.232 0.000 1.181 131 A CA 2.285 54.161 52.037 -0.267 0.000 0.627 131 A CB -0.623 18.255 19.000 -0.204 0.000 0.818 131 A HN 0.509 nan 8.150 nan 0.000 0.445 132 R N -0.345 120.040 120.500 -0.191 0.000 2.080 132 R HA -0.105 4.230 4.340 -0.007 0.000 0.236 132 R C 2.052 178.257 176.300 -0.159 0.000 1.137 132 R CA 1.824 57.834 56.100 -0.151 0.000 0.943 132 R CB -0.438 29.786 30.300 -0.127 0.000 0.846 132 R HN 0.521 nan 8.270 nan 0.000 0.431 133 L N 0.490 121.600 121.223 -0.188 0.000 2.083 133 L HA -0.174 4.162 4.340 -0.007 0.000 0.209 133 L C 2.521 179.298 176.870 -0.154 0.000 1.083 133 L CA 1.179 55.934 54.840 -0.141 0.000 0.752 133 L CB -0.372 41.653 42.059 -0.058 0.000 0.899 133 L HN 0.329 nan 8.230 nan 0.000 0.433 134 I N -0.636 119.758 120.570 -0.294 0.000 2.264 134 I HA -0.325 3.841 4.170 -0.007 0.000 0.248 134 I C 2.693 178.720 176.117 -0.151 0.000 1.111 134 I CA 1.288 62.438 61.300 -0.251 0.000 1.382 134 I CB -0.283 37.503 38.000 -0.358 0.000 1.060 134 I HN 0.389 nan 8.210 nan 0.000 0.418 135 Q N 0.611 120.320 119.800 -0.151 0.000 2.050 135 Q HA -0.260 4.076 4.340 -0.007 0.000 0.202 135 Q C 2.325 178.275 176.000 -0.083 0.000 0.980 135 Q CA 1.636 57.373 55.803 -0.110 0.000 0.840 135 Q CB -0.102 28.571 28.738 -0.109 0.000 0.898 135 Q HN 0.409 nan 8.270 nan 0.000 0.424 136 K N 0.225 120.575 120.400 -0.083 0.000 2.025 136 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 136 K C 0.725 177.294 176.600 -0.050 0.000 1.049 136 K CA 1.661 57.908 56.287 -0.065 0.000 0.933 136 K CB 0.237 32.695 32.500 -0.070 0.000 0.714 136 K HN 0.101 nan 8.250 nan 0.000 0.438 137 D N -0.612 119.763 120.400 -0.043 0.000 2.398 137 D HA 0.160 4.796 4.640 -0.007 0.000 0.210 137 D C 0.285 176.578 176.300 -0.011 0.000 1.094 137 D CA 0.738 54.724 54.000 -0.023 0.000 0.839 137 D CB 0.949 41.744 40.800 -0.009 0.000 0.963 137 D HN 0.456 nan 8.370 nan 0.000 0.506 138 G N 1.731 110.518 108.800 -0.021 0.000 2.733 138 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.686 138 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.686 138 G C 0.556 175.466 174.900 0.018 0.000 1.373 138 G CA -0.049 45.047 45.100 -0.008 0.000 0.838 138 G HN 0.121 nan 8.290 nan 0.000 0.588 139 E N -0.257 119.962 120.200 0.031 0.000 2.051 139 E HA -0.170 4.175 4.350 -0.007 0.000 0.192 139 E C 1.887 178.607 176.600 0.201 0.000 0.991 139 E CA 1.658 58.107 56.400 0.081 0.000 0.799 139 E CB -0.053 29.731 29.700 0.140 0.000 0.748 139 E HN 0.547 nan 8.360 nan 0.000 0.449 140 D N -0.376 120.141 120.400 0.196 0.000 2.104 140 D HA -0.144 4.492 4.640 -0.007 0.000 0.194 140 D C 1.847 178.251 176.300 0.174 0.000 0.994 140 D CA 1.397 55.525 54.000 0.213 0.000 0.830 140 D CB -0.760 40.117 40.800 0.129 0.000 0.959 140 D HN 0.379 nan 8.370 nan 0.000 0.452 141 G N -0.296 108.564 108.800 0.100 0.000 2.422 141 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.218 141 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.218 141 G C 1.609 176.552 174.900 0.072 0.000 1.146 141 G CA 0.874 46.012 45.100 0.063 0.000 0.769 141 G HN 0.385 nan 8.290 nan 0.000 0.547 142 Y N 0.397 120.652 120.300 -0.074 0.000 2.145 142 Y HA -0.067 4.478 4.550 -0.008 0.000 0.286 142 Y C 2.281 178.114 175.900 -0.113 0.000 1.145 142 Y CA 1.598 59.595 58.100 -0.172 0.000 1.148 142 Y CB -0.212 38.038 38.460 -0.350 0.000 0.981 142 Y HN 0.129 nan 8.280 nan 0.000 0.507 143 F N -0.216 119.601 119.950 -0.222 0.000 2.325 143 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 143 F C 1.168 176.840 175.800 -0.213 0.000 1.090 143 F CA 1.046 58.850 58.000 -0.327 0.000 1.392 143 F CB -1.257 37.669 39.000 -0.124 0.000 1.053 143 F HN 0.102 nan 8.300 nan 0.000 0.521 144 H N 0.189 119.267 119.070 0.014 0.000 3.034 144 H HA 0.392 4.944 4.556 -0.008 0.000 0.324 144 H C 0.739 176.044 175.328 -0.039 0.000 1.015 144 H CA 0.684 56.728 56.048 -0.006 0.000 1.429 144 H CB -0.157 29.606 29.762 0.002 0.000 1.429 144 H HN 0.395 nan 8.280 nan 0.000 0.585 145 G N 3.592 112.085 108.800 -0.512 0.000 2.627 145 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.214 145 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.214 145 G C -1.047 173.783 174.900 -0.117 0.000 1.331 145 G CA -0.500 44.431 45.100 -0.281 0.000 0.891 145 G HN 0.673 nan 8.290 nan 0.000 0.539 146 K N -0.727 119.658 120.400 -0.024 0.000 2.098 146 K HA 0.299 4.615 4.320 -0.007 0.000 0.261 146 K C 0.986 177.677 176.600 0.152 0.000 0.987 146 K CA -0.262 56.063 56.287 0.063 0.000 0.916 146 K CB 1.361 33.917 32.500 0.095 0.000 1.039 146 K HN 0.659 nan 8.250 nan 0.000 0.455 147 W N 3.072 124.370 121.300 -0.002 0.000 2.305 147 W HA -0.328 4.328 4.660 -0.008 0.000 0.308 147 W C 1.670 178.350 176.519 0.268 0.000 1.226 147 W CA 2.848 60.207 57.345 0.023 0.000 1.253 147 W CB -0.202 29.128 29.460 -0.217 0.000 1.146 147 W HN 0.759 nan 8.180 nan 0.000 0.507 148 A N 0.636 123.605 122.820 0.248 0.000 1.948 148 A HA -0.281 4.035 4.320 -0.007 0.000 0.220 148 A C 2.091 179.647 177.584 -0.046 0.000 1.177 148 A CA 2.108 54.248 52.037 0.172 0.000 0.636 148 A CB -1.118 18.095 19.000 0.355 0.000 0.815 148 A HN 0.493 nan 8.150 nan 0.000 0.449 149 R N -0.622 119.870 120.500 -0.013 0.000 2.117 149 R HA -0.149 4.187 4.340 -0.007 0.000 0.243 149 R C 1.989 178.130 176.300 -0.266 0.000 1.143 149 R CA 1.699 57.745 56.100 -0.091 0.000 0.968 149 R CB -0.587 29.694 30.300 -0.032 0.000 0.863 149 R HN 0.458 nan 8.270 nan 0.000 0.444 150 G N -1.207 107.418 108.800 -0.291 0.000 2.880 150 G HA2 -0.021 3.934 3.960 -0.007 0.000 0.209 150 G HA3 -0.021 3.934 3.960 -0.007 0.000 0.209 150 G C 1.267 175.508 174.900 -1.097 0.000 1.157 150 G CA 0.334 45.061 45.100 -0.621 0.000 0.779 150 G HN 0.474 nan 8.290 nan 0.000 0.539 151 G N 2.089 110.125 108.800 -1.274 0.000 2.529 151 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.219 151 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.219 151 G C -0.006 173.970 174.900 -1.540 0.000 1.177 151 G CA 1.261 44.963 45.100 -2.331 0.000 0.773 151 G HN 0.459 nan 8.290 nan 0.000 0.573 152 P HA 0.183 nan 4.420 nan 0.000 0.253 152 P C 0.934 177.995 177.300 -0.397 0.000 1.260 152 P CA 0.596 63.387 63.100 -0.515 0.000 0.800 152 P CB 0.699 32.214 31.700 -0.308 0.000 1.162 153 E N -0.664 119.216 120.200 -0.535 0.000 2.364 153 E HA 0.159 4.505 4.350 -0.007 0.000 0.203 153 E C 0.601 176.922 176.600 -0.464 0.000 0.888 153 E CA 0.416 56.561 56.400 -0.425 0.000 0.989 153 E CB 0.514 29.971 29.700 -0.406 0.000 0.985 153 E HN 0.200 nan 8.360 nan 0.000 0.499 154 I N 3.082 123.208 120.570 -0.739 0.000 2.361 154 I HA 0.079 4.245 4.170 -0.007 0.000 0.282 154 I C 1.030 176.860 176.117 -0.478 0.000 1.075 154 I CA -0.082 60.782 61.300 -0.727 0.000 1.205 154 I CB 0.578 37.783 38.000 -1.324 0.000 1.406 154 I HN -0.169 nan 8.210 nan 0.000 0.481 155 V N 1.283 121.067 119.914 -0.217 0.000 3.426 155 V HA 0.356 4.472 4.120 -0.007 0.000 0.271 155 V C 0.659 176.764 176.094 0.018 0.000 1.530 155 V CA -0.163 62.093 62.300 -0.073 0.000 1.021 155 V CB 0.154 31.935 31.823 -0.070 0.000 0.824 155 V HN 0.496 nan 8.190 nan 0.000 0.432 156 N N 2.963 121.674 118.700 0.018 0.000 2.498 156 N HA 0.343 5.079 4.740 -0.007 0.000 0.287 156 N C -0.764 174.827 175.510 0.134 0.000 1.097 156 N CA -0.325 52.777 53.050 0.087 0.000 0.973 156 N CB 0.935 39.471 38.487 0.082 0.000 1.153 156 N HN 0.305 nan 8.380 nan 0.000 0.472 157 N N 1.191 120.005 118.700 0.190 0.000 2.407 157 N HA -0.025 4.711 4.740 -0.007 0.000 0.250 157 N C 0.356 176.034 175.510 0.280 0.000 1.236 157 N CA -0.063 53.108 53.050 0.203 0.000 0.879 157 N CB 0.549 39.119 38.487 0.138 0.000 1.088 157 N HN 0.500 nan 8.380 nan 0.000 0.450 158 L N 1.144 122.487 121.223 0.201 0.000 2.747 158 L HA -0.031 4.304 4.340 -0.007 0.000 0.286 158 L C 0.878 177.998 176.870 0.418 0.000 1.216 158 L CA 0.600 55.547 54.840 0.177 0.000 0.930 158 L CB -0.492 41.589 42.059 0.036 0.000 1.216 158 L HN 0.720 nan 8.230 nan 0.000 0.486 159 G N 2.431 111.411 108.800 0.299 0.000 2.731 159 G HA2 0.231 4.187 3.960 -0.007 0.000 0.309 159 G HA3 0.231 4.187 3.960 -0.007 0.000 0.309 159 G C 0.526 175.407 174.900 -0.031 0.000 1.273 159 G CA 0.119 45.365 45.100 0.243 0.000 0.798 159 G HN 0.669 nan 8.290 nan 0.000 0.509 160 C N 0.620 119.776 119.300 -0.239 0.000 2.398 160 C HA 0.070 4.526 4.460 -0.007 0.000 0.276 160 C C 3.378 178.235 174.990 -0.221 0.000 1.222 160 C CA 1.823 60.689 59.018 -0.254 0.000 1.746 160 C CB -1.431 25.977 27.740 -0.553 0.000 2.039 160 C HN 0.840 nan 8.230 nan 0.000 0.470 161 A N 0.449 123.149 122.820 -0.201 0.000 2.172 161 A HA -0.133 4.183 4.320 -0.007 0.000 0.216 161 A C 1.724 179.204 177.584 -0.173 0.000 1.154 161 A CA 1.606 53.527 52.037 -0.192 0.000 0.701 161 A CB -0.475 18.457 19.000 -0.114 0.000 0.789 161 A HN 0.606 nan 8.150 nan 0.000 0.465 162 D N -0.765 119.554 120.400 -0.135 0.000 2.178 162 D HA -0.083 4.553 4.640 -0.007 0.000 0.202 162 D C 1.485 177.668 176.300 -0.194 0.000 0.974 162 D CA 1.451 55.367 54.000 -0.139 0.000 0.841 162 D CB -0.049 40.701 40.800 -0.084 0.000 0.953 162 D HN 0.501 nan 8.370 nan 0.000 0.478 163 C N -0.750 118.409 119.300 -0.236 0.000 3.364 163 C HA 0.188 4.644 4.460 -0.007 0.000 0.340 163 C C 0.566 175.263 174.990 -0.488 0.000 1.336 163 C CA -0.398 58.406 59.018 -0.357 0.000 1.778 163 C CB 0.112 27.610 27.740 -0.404 0.000 2.398 163 C HN 0.235 nan 8.230 nan 0.000 0.667 164 H N 1.284 120.191 119.070 -0.271 0.000 2.538 164 H HA 0.245 4.797 4.556 -0.006 0.000 0.353 164 H C -0.716 174.342 175.328 -0.451 0.000 1.109 164 H CA -0.225 55.589 56.048 -0.391 0.000 1.192 164 H CB 0.921 30.267 29.762 -0.692 0.000 1.555 164 H HN 0.005 nan 8.280 nan 0.000 0.518 165 N N 1.968 120.536 118.700 -0.220 0.000 2.819 165 N HA -0.061 4.675 4.740 -0.007 0.000 0.284 165 N C 1.093 176.388 175.510 -0.359 0.000 1.196 165 N CA 0.081 52.999 53.050 -0.219 0.000 1.114 165 N CB 0.180 38.610 38.487 -0.095 0.000 1.437 165 N HN 0.665 nan 8.380 nan 0.000 0.518 166 T N -1.106 113.116 114.554 -0.553 0.000 2.881 166 T HA -0.094 4.252 4.350 -0.007 0.000 0.270 166 T C 1.687 176.319 174.700 -0.112 0.000 1.068 166 T CA 0.929 62.576 62.100 -0.755 0.000 1.131 166 T CB -0.184 68.252 68.868 -0.720 0.000 0.871 166 T HN 0.287 nan 8.240 nan 0.000 0.479 167 A N 1.274 124.059 122.820 -0.058 0.000 2.121 167 A HA 0.228 4.544 4.320 -0.007 0.000 0.218 167 A C 1.657 179.271 177.584 0.050 0.000 1.154 167 A CA 0.670 52.723 52.037 0.026 0.000 0.679 167 A CB -0.726 18.270 19.000 -0.006 0.000 0.795 167 A HN 0.543 nan 8.150 nan 0.000 0.458 168 S N 0.084 115.811 115.700 0.045 0.000 2.549 168 S HA 0.245 4.711 4.470 -0.007 0.000 0.283 168 S C -1.292 173.384 174.600 0.127 0.000 1.320 168 S CA -1.049 57.197 58.200 0.077 0.000 1.058 168 S CB 0.746 63.993 63.200 0.077 0.000 0.882 168 S HN 0.171 nan 8.310 nan 0.000 0.498 169 P HA -0.068 nan 4.420 nan 0.000 0.218 169 P C 1.125 178.481 177.300 0.093 0.000 1.149 169 P CA 0.818 63.969 63.100 0.084 0.000 0.817 169 P CB 0.116 31.846 31.700 0.050 0.000 0.785 170 E N -1.146 119.111 120.200 0.095 0.000 2.153 170 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 170 E C 1.865 178.536 176.600 0.119 0.000 0.988 170 E CA 0.859 57.312 56.400 0.088 0.000 0.811 170 E CB -1.030 28.718 29.700 0.079 0.000 0.746 170 E HN 0.358 nan 8.360 nan 0.000 0.466 171 F N 1.756 121.711 119.950 0.007 0.000 2.095 171 F HA -0.215 4.309 4.527 -0.006 0.000 0.298 171 F C 2.335 178.189 175.800 0.089 0.000 1.104 171 F CA 1.586 59.569 58.000 -0.030 0.000 1.232 171 F CB -0.092 38.853 39.000 -0.092 0.000 0.987 171 F HN 0.014 nan 8.300 nan 0.000 0.475 172 A N 0.342 123.238 122.820 0.127 0.000 1.978 172 A HA -0.243 4.073 4.320 -0.007 0.000 0.220 172 A C 2.082 179.651 177.584 -0.026 0.000 1.170 172 A CA 1.868 53.943 52.037 0.062 0.000 0.636 172 A CB -0.710 18.338 19.000 0.080 0.000 0.810 172 A HN 0.508 nan 8.150 nan 0.000 0.448 173 K N -1.522 118.871 120.400 -0.011 0.000 2.442 173 K HA 0.109 4.425 4.320 -0.007 0.000 0.198 173 K C 1.079 177.654 176.600 -0.043 0.000 1.042 173 K CA 0.541 56.812 56.287 -0.027 0.000 0.958 173 K CB -0.209 32.289 32.500 -0.004 0.000 0.766 173 K HN 0.753 nan 8.250 nan 0.000 0.474 174 G N 1.753 110.510 108.800 -0.073 0.000 2.134 174 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.209 174 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.209 174 G C -0.447 174.397 174.900 -0.093 0.000 0.993 174 G CA -0.361 44.680 45.100 -0.097 0.000 0.669 174 G HN 0.215 nan 8.290 nan 0.000 0.519 175 K N 0.708 121.069 120.400 -0.064 0.000 2.172 175 K HA 0.436 4.752 4.320 -0.007 0.000 0.276 175 K C -1.106 175.538 176.600 0.073 0.000 1.013 175 K CA -1.700 54.595 56.287 0.013 0.000 0.913 175 K CB 2.171 34.696 32.500 0.042 0.000 1.055 175 K HN -0.027 nan 8.250 nan 0.000 0.461 176 P HA -0.195 nan 4.420 nan 0.000 0.216 176 P C -0.637 176.909 177.300 0.411 0.000 1.153 176 P CA 1.105 64.384 63.100 0.297 0.000 0.848 176 P CB 0.197 32.073 31.700 0.292 0.000 0.787 177 E N -0.614 119.732 120.200 0.244 0.000 2.228 177 E HA -0.180 4.166 4.350 -0.007 0.000 0.213 177 E C -0.036 176.676 176.600 0.186 0.000 1.282 177 E CA 0.421 56.933 56.400 0.187 0.000 0.707 177 E CB -2.171 27.627 29.700 0.163 0.000 1.150 177 E HN 0.456 nan 8.360 nan 0.000 0.362 178 L N -0.007 121.328 121.223 0.186 0.000 2.514 178 L HA 0.077 4.413 4.340 -0.007 0.000 0.280 178 L C 1.153 178.138 176.870 0.190 0.000 1.223 178 L CA 1.062 55.985 54.840 0.138 0.000 0.864 178 L CB 0.350 42.524 42.059 0.192 0.000 1.118 178 L HN 0.138 nan 8.230 nan 0.000 0.494 179 T N 3.291 117.807 114.554 -0.063 0.000 2.843 179 T HA 0.502 4.848 4.350 -0.007 0.000 0.302 179 T C -0.810 173.506 174.700 -0.639 0.000 1.232 179 T CA -0.663 61.251 62.100 -0.309 0.000 1.009 179 T CB 1.115 69.864 68.868 -0.200 0.000 1.254 179 T HN 0.349 nan 8.240 nan 0.000 0.504 180 L N 3.756 124.436 121.223 -0.905 0.000 2.259 180 L HA 0.319 4.655 4.340 -0.007 0.000 0.288 180 L C 1.581 178.179 176.870 -0.454 0.000 1.051 180 L CA -0.529 53.901 54.840 -0.684 0.000 0.824 180 L CB 1.350 42.962 42.059 -0.745 0.000 1.206 180 L HN 0.871 nan 8.230 nan 0.000 0.429 181 S N 1.712 117.190 115.700 -0.370 0.000 2.561 181 S HA 0.086 4.552 4.470 -0.007 0.000 0.225 181 S C 0.795 175.179 174.600 -0.359 0.000 0.977 181 S CA -0.024 57.988 58.200 -0.314 0.000 0.926 181 S CB -0.055 62.988 63.200 -0.262 0.000 0.769 181 S HN 0.472 nan 8.310 nan 0.000 0.533 182 R N 1.735 121.960 120.500 -0.459 0.000 2.288 182 R HA 0.397 4.733 4.340 -0.007 0.000 0.326 182 R C -2.456 173.402 176.300 -0.736 0.000 0.959 182 R CA -2.583 53.092 56.100 -0.709 0.000 0.834 182 R CB 0.693 30.425 30.300 -0.947 0.000 1.157 182 R HN 0.117 nan 8.270 nan 0.000 0.470 183 P HA -0.154 nan 4.420 nan 0.000 0.216 183 P C 0.989 178.089 177.300 -0.334 0.000 1.150 183 P CA 1.268 64.170 63.100 -0.330 0.000 0.837 183 P CB -0.081 31.526 31.700 -0.155 0.000 0.786 184 Y N -0.707 119.477 120.300 -0.193 0.000 2.274 184 Y HA -0.010 4.537 4.550 -0.006 0.000 0.290 184 Y C 2.313 177.802 175.900 -0.684 0.000 1.145 184 Y CA 0.759 58.642 58.100 -0.362 0.000 1.203 184 Y CB -1.957 36.326 38.460 -0.296 0.000 0.984 184 Y HN -0.130 nan 8.280 nan 0.000 0.533 185 A N 1.435 123.789 122.820 -0.776 0.000 1.897 185 A HA 0.050 4.366 4.320 -0.007 0.000 0.215 185 A C 2.528 179.899 177.584 -0.356 0.000 1.181 185 A CA 1.701 53.384 52.037 -0.591 0.000 0.620 185 A CB -1.365 17.453 19.000 -0.304 0.000 0.821 185 A HN 0.600 nan 8.150 nan 0.000 0.443 186 A N 0.111 122.734 122.820 -0.328 0.000 1.883 186 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 186 A C 2.255 179.766 177.584 -0.121 0.000 1.186 186 A CA 1.697 53.620 52.037 -0.190 0.000 0.624 186 A CB -0.537 18.345 19.000 -0.197 0.000 0.822 186 A HN 0.551 nan 8.150 nan 0.000 0.444 187 R N -0.676 119.725 120.500 -0.164 0.000 2.091 187 R HA -0.114 4.222 4.340 -0.007 0.000 0.238 187 R C 2.512 178.757 176.300 -0.091 0.000 1.136 187 R CA 1.262 57.296 56.100 -0.110 0.000 0.959 187 R CB -0.538 29.692 30.300 -0.117 0.000 0.856 187 R HN 0.530 nan 8.270 nan 0.000 0.437 188 A N 1.092 123.782 122.820 -0.217 0.000 1.908 188 A HA -0.166 4.149 4.320 -0.007 0.000 0.218 188 A C 2.150 179.869 177.584 0.226 0.000 1.181 188 A CA 1.353 53.319 52.037 -0.118 0.000 0.627 188 A CB -0.295 18.365 19.000 -0.566 0.000 0.818 188 A HN 0.115 nan 8.150 nan 0.000 0.445 189 M N -0.417 119.283 119.600 0.167 0.000 2.175 189 M HA -0.114 4.362 4.480 -0.007 0.000 0.264 189 M C 1.876 178.295 176.300 0.199 0.000 1.063 189 M CA 1.381 56.834 55.300 0.256 0.000 1.119 189 M CB -1.531 31.191 32.600 0.203 0.000 1.377 189 M HN 0.539 nan 8.290 nan 0.000 0.415 190 E N 0.491 120.767 120.200 0.126 0.000 2.085 190 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 190 E C 2.068 178.739 176.600 0.118 0.000 0.994 190 E CA 1.414 57.876 56.400 0.103 0.000 0.801 190 E CB -0.180 29.557 29.700 0.061 0.000 0.743 190 E HN 0.519 nan 8.360 nan 0.000 0.453 191 A N 1.584 124.487 122.820 0.137 0.000 2.019 191 A HA -0.145 4.171 4.320 -0.007 0.000 0.219 191 A C 2.146 179.835 177.584 0.174 0.000 1.164 191 A CA 1.179 53.304 52.037 0.148 0.000 0.644 191 A CB -0.759 18.334 19.000 0.156 0.000 0.805 191 A HN 0.420 nan 8.150 nan 0.000 0.449 192 I N -4.593 116.112 120.570 0.226 0.000 3.855 192 I HA 0.503 4.669 4.170 -0.007 0.000 0.327 192 I C 1.042 177.236 176.117 0.130 0.000 1.359 192 I CA 0.434 61.839 61.300 0.175 0.000 1.142 192 I CB -0.332 37.779 38.000 0.186 0.000 1.041 192 I HN 0.286 nan 8.210 nan 0.000 0.403 193 G N 2.162 111.035 108.800 0.121 0.000 2.147 193 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.244 193 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.244 193 G C 0.157 175.116 174.900 0.099 0.000 1.005 193 G CA 0.186 45.341 45.100 0.092 0.000 0.713 193 G HN 0.606 nan 8.290 nan 0.000 0.515 194 K N 0.871 121.349 120.400 0.131 0.000 3.163 194 K HA 0.276 4.592 4.320 -0.007 0.000 0.186 194 K C -2.585 174.100 176.600 0.142 0.000 1.111 194 K CA -1.610 54.759 56.287 0.137 0.000 0.918 194 K CB 1.860 34.470 32.500 0.184 0.000 1.059 194 K HN 0.194 nan 8.250 nan 0.000 0.558 195 P HA -0.105 nan 4.420 nan 0.000 0.264 195 P C 0.407 177.793 177.300 0.143 0.000 1.193 195 P CA 0.038 63.212 63.100 0.122 0.000 0.763 195 P CB 0.481 32.231 31.700 0.085 0.000 0.810 196 F N 4.407 124.371 119.950 0.023 0.000 2.120 196 F HA -0.254 4.268 4.527 -0.007 0.000 0.300 196 F C 2.188 177.993 175.800 0.007 0.000 1.095 196 F CA 2.024 60.033 58.000 0.015 0.000 1.249 196 F CB -0.167 38.825 39.000 -0.013 0.000 0.995 196 F HN 0.376 nan 8.300 nan 0.000 0.480 197 E N 0.778 121.081 120.200 0.171 0.000 2.204 197 E HA -0.242 4.104 4.350 -0.007 0.000 0.195 197 E C 1.532 178.113 176.600 -0.033 0.000 0.990 197 E CA 1.553 57.993 56.400 0.068 0.000 0.821 197 E CB -0.695 29.063 29.700 0.097 0.000 0.750 197 E HN 0.491 nan 8.360 nan 0.000 0.477 198 K N 0.470 120.856 120.400 -0.023 0.000 2.393 198 K HA 0.283 4.599 4.320 -0.007 0.000 0.193 198 K C 0.655 177.220 176.600 -0.058 0.000 1.026 198 K CA 0.314 56.585 56.287 -0.028 0.000 1.064 198 K CB 0.702 33.205 32.500 0.006 0.000 0.833 198 K HN 0.112 nan 8.250 nan 0.000 0.521 199 A N 1.428 124.177 122.820 -0.118 0.000 2.340 199 A HA 0.498 4.814 4.320 -0.007 0.000 0.268 199 A C 0.574 178.061 177.584 -0.160 0.000 1.100 199 A CA -0.307 51.659 52.037 -0.120 0.000 0.803 199 A CB 0.408 19.320 19.000 -0.146 0.000 1.043 199 A HN 0.238 nan 8.150 nan 0.000 0.488 200 G N -0.216 108.532 108.800 -0.086 0.000 2.667 200 G HA2 0.265 4.221 3.960 -0.007 0.000 0.250 200 G HA3 0.265 4.221 3.960 -0.007 0.000 0.250 200 G C 0.951 175.738 174.900 -0.189 0.000 1.212 200 G CA 0.083 45.122 45.100 -0.101 0.000 0.874 200 G HN 0.986 nan 8.290 nan 0.000 0.561 201 R N -0.019 120.299 120.500 -0.302 0.000 2.113 201 R HA -0.179 4.157 4.340 -0.007 0.000 0.244 201 R C 2.091 178.149 176.300 -0.404 0.000 1.142 201 R CA 2.041 57.871 56.100 -0.450 0.000 0.953 201 R CB -0.355 29.515 30.300 -0.718 0.000 0.860 201 R HN 0.550 nan 8.270 nan 0.000 0.438 202 F N 0.855 120.807 119.950 0.004 0.000 2.206 202 F HA -0.062 4.461 4.527 -0.007 0.000 0.298 202 F C 2.095 177.939 175.800 0.073 0.000 1.090 202 F CA 1.064 59.087 58.000 0.040 0.000 1.323 202 F CB -0.528 38.503 39.000 0.051 0.000 1.028 202 F HN 0.054 nan 8.300 nan 0.000 0.492 203 D N -0.021 120.499 120.400 0.201 0.000 2.117 203 D HA -0.163 4.473 4.640 -0.007 0.000 0.197 203 D C 2.191 178.568 176.300 0.129 0.000 0.987 203 D CA 1.185 55.303 54.000 0.198 0.000 0.829 203 D CB -0.454 40.431 40.800 0.141 0.000 0.961 203 D HN 0.328 nan 8.370 nan 0.000 0.460 204 Q N 0.042 119.815 119.800 -0.046 0.000 2.170 204 Q HA -0.179 4.157 4.340 -0.007 0.000 0.203 204 Q C 2.193 178.262 176.000 0.116 0.000 0.976 204 Q CA 0.958 56.702 55.803 -0.099 0.000 0.858 204 Q CB -0.101 28.372 28.738 -0.441 0.000 0.907 204 Q HN 0.474 nan 8.270 nan 0.000 0.433 205 Q N -0.062 119.776 119.800 0.063 0.000 2.030 205 Q HA -0.161 4.175 4.340 -0.007 0.000 0.204 205 Q C 2.240 178.264 176.000 0.040 0.000 0.986 205 Q CA 1.700 57.538 55.803 0.058 0.000 0.843 205 Q CB -0.076 28.704 28.738 0.070 0.000 0.904 205 Q HN 0.229 nan 8.270 nan 0.000 0.420 206 S N 0.362 116.080 115.700 0.030 0.000 2.406 206 S HA -0.056 4.410 4.470 -0.007 0.000 0.228 206 S C 1.876 176.574 174.600 0.164 0.000 1.020 206 S CA 0.889 59.041 58.200 -0.081 0.000 0.965 206 S CB -0.077 62.871 63.200 -0.419 0.000 0.798 206 S HN 0.298 nan 8.310 nan 0.000 0.488 207 M N 0.412 120.171 119.600 0.265 0.000 2.213 207 M HA -0.062 4.414 4.480 -0.007 0.000 0.263 207 M C 2.238 178.615 176.300 0.128 0.000 1.062 207 M CA 0.907 56.343 55.300 0.226 0.000 1.105 207 M CB -0.459 32.372 32.600 0.385 0.000 1.385 207 M HN 0.197 nan 8.290 nan 0.000 0.417 208 V N -0.145 119.847 119.914 0.129 0.000 2.343 208 V HA -0.298 3.818 4.120 -0.007 0.000 0.247 208 V C 2.143 178.245 176.094 0.013 0.000 1.051 208 V CA 1.999 64.305 62.300 0.011 0.000 1.036 208 V CB -0.183 31.626 31.823 -0.023 0.000 0.654 208 V HN 0.633 nan 8.190 nan 0.000 0.451 209 C N 0.432 119.756 119.300 0.040 0.000 2.440 209 C HA 0.025 4.481 4.460 -0.007 0.000 0.278 209 C C 2.648 177.739 174.990 0.169 0.000 1.295 209 C CA 0.438 59.504 59.018 0.080 0.000 1.738 209 C CB -1.894 25.822 27.740 -0.040 0.000 1.987 209 C HN 0.672 nan 8.230 nan 0.000 0.492 210 G N -0.194 108.697 108.800 0.152 0.000 2.708 210 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.210 210 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.210 210 G C 1.516 176.497 174.900 0.135 0.000 1.141 210 G CA 0.097 45.270 45.100 0.123 0.000 0.788 210 G HN 0.709 nan 8.290 nan 0.000 0.531 211 Q N -1.055 118.815 119.800 0.117 0.000 2.230 211 Q HA -0.014 4.321 4.340 -0.007 0.000 0.202 211 Q C 1.919 178.071 176.000 0.254 0.000 0.963 211 Q CA 1.107 57.008 55.803 0.163 0.000 0.866 211 Q CB 0.071 28.806 28.738 -0.004 0.000 0.931 211 Q HN 0.597 nan 8.270 nan 0.000 0.452 212 C N -2.168 117.204 119.300 0.119 0.000 3.264 212 C HA 0.133 4.589 4.460 -0.007 0.000 0.555 212 C C 0.901 175.794 174.990 -0.161 0.000 1.349 212 C CA -0.478 58.531 59.018 -0.015 0.000 2.522 212 C CB -0.030 27.644 27.740 -0.111 0.000 3.588 212 C HN 0.405 nan 8.230 nan 0.000 0.547 213 H N 2.178 121.250 119.070 0.003 0.000 2.966 213 H HA 0.402 4.954 4.556 -0.007 0.000 0.217 213 H C -0.058 175.379 175.328 0.181 0.000 1.906 213 H CA 0.796 56.868 56.048 0.041 0.000 1.351 213 H CB -0.196 29.598 29.762 0.052 0.000 1.722 213 H HN 0.447 nan 8.280 nan 0.000 0.562 214 V N -0.907 119.151 119.914 0.239 0.000 3.188 214 V HA 0.387 4.503 4.120 -0.007 0.000 0.305 214 V C -0.279 175.998 176.094 0.304 0.000 1.232 214 V CA -1.372 61.064 62.300 0.228 0.000 1.043 214 V CB 2.769 34.415 31.823 -0.294 0.000 1.068 214 V HN 0.224 nan 8.190 nan 0.000 0.439 215 E N 2.008 122.378 120.200 0.283 0.000 2.354 215 E HA 0.560 4.905 4.350 -0.007 0.000 0.269 215 E C -0.917 175.811 176.600 0.214 0.000 1.036 215 E CA 0.183 56.723 56.400 0.233 0.000 0.876 215 E CB 0.815 30.704 29.700 0.315 0.000 1.009 215 E HN 1.073 nan 8.360 nan 0.000 0.416 216 Y N 1.858 122.241 120.300 0.138 0.000 2.655 216 Y HA 0.670 5.216 4.550 -0.007 0.000 0.336 216 Y C -1.602 174.461 175.900 0.273 0.000 1.154 216 Y CA -1.446 56.762 58.100 0.181 0.000 1.055 216 Y CB 0.813 39.343 38.460 0.117 0.000 1.295 216 Y HN 0.553 nan 8.280 nan 0.000 0.465 217 Y N -0.786 119.591 120.300 0.129 0.000 2.677 217 Y HA 0.811 5.356 4.550 -0.009 0.000 0.334 217 Y C -2.227 173.816 175.900 0.239 0.000 1.154 217 Y CA -2.783 55.288 58.100 -0.049 0.000 1.070 217 Y CB 1.050 39.382 38.460 -0.214 0.000 1.294 217 Y HN 0.489 nan 8.280 nan 0.000 0.475 218 F N 1.757 121.805 119.950 0.162 0.000 2.410 218 F HA 0.416 4.937 4.527 -0.012 0.000 0.349 218 F C -0.262 175.496 175.800 -0.070 0.000 1.117 218 F CA -1.168 56.828 58.000 -0.006 0.000 1.104 218 F CB 1.153 40.236 39.000 0.138 0.000 1.122 218 F HN 0.601 nan 8.300 nan 0.000 0.483 219 D N 1.484 121.821 120.400 -0.104 0.000 2.256 219 D HA 0.577 5.213 4.640 -0.007 0.000 0.246 219 D C 0.288 176.567 176.300 -0.036 0.000 1.042 219 D CA 0.446 54.380 54.000 -0.109 0.000 0.841 219 D CB 1.612 42.208 40.800 -0.340 0.000 1.223 219 D HN 0.851 nan 8.370 nan 0.000 0.470 220 G N 3.073 111.913 108.800 0.067 0.000 2.796 220 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.226 220 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.226 220 G C 0.692 175.617 174.900 0.042 0.000 1.381 220 G CA 0.076 45.205 45.100 0.048 0.000 0.867 220 G HN 0.602 nan 8.290 nan 0.000 0.552 221 K N 0.650 121.071 120.400 0.035 0.000 2.097 221 K HA -0.088 4.228 4.320 -0.007 0.000 0.205 221 K C 2.227 178.824 176.600 -0.004 0.000 1.050 221 K CA 1.564 57.869 56.287 0.030 0.000 0.938 221 K CB -0.185 32.341 32.500 0.043 0.000 0.718 221 K HN 0.604 nan 8.250 nan 0.000 0.442 222 N N 0.948 119.638 118.700 -0.016 0.000 2.398 222 N HA -0.070 4.666 4.740 -0.007 0.000 0.188 222 N C -0.703 174.709 175.510 -0.163 0.000 1.122 222 N CA 0.318 53.340 53.050 -0.047 0.000 0.866 222 N CB 0.176 38.699 38.487 0.060 0.000 0.970 222 N HN -0.039 nan 8.380 nan 0.000 0.462 223 K N 0.112 120.404 120.400 -0.179 0.000 3.619 223 K HA -0.158 4.158 4.320 -0.007 0.000 0.275 223 K C -0.532 175.685 176.600 -0.639 0.000 0.993 223 K CA 0.376 56.493 56.287 -0.284 0.000 0.787 223 K CB -1.607 30.701 32.500 -0.321 0.000 1.431 223 K HN 0.514 nan 8.250 nan 0.000 0.451 224 A N 0.750 123.144 122.820 -0.711 0.000 2.354 224 A HA 0.442 4.758 4.320 -0.007 0.000 0.269 224 A C 0.617 177.654 177.584 -0.911 0.000 1.109 224 A CA -0.600 50.559 52.037 -1.464 0.000 0.800 224 A CB 0.756 19.159 19.000 -0.995 0.000 1.045 224 A HN 0.210 nan 8.150 nan 0.000 0.489 225 V N 2.435 121.743 119.914 -1.009 0.000 2.540 225 V HA 0.164 4.279 4.120 -0.007 0.000 0.297 225 V C 0.523 176.363 176.094 -0.423 0.000 1.024 225 V CA 0.688 62.723 62.300 -0.442 0.000 1.105 225 V CB 0.235 31.637 31.823 -0.702 0.000 0.938 225 V HN 0.893 nan 8.190 nan 0.000 0.482 226 K N 5.211 125.452 120.400 -0.264 0.000 2.468 226 K HA 0.519 4.835 4.320 -0.007 0.000 0.252 226 K C -1.185 175.441 176.600 0.043 0.000 0.932 226 K CA -0.609 55.499 56.287 -0.297 0.000 0.794 226 K CB 1.504 33.661 32.500 -0.572 0.000 1.241 226 K HN 0.503 nan 8.250 nan 0.000 0.428 227 F N 4.662 124.443 119.950 -0.283 0.000 2.411 227 F HA 0.282 4.803 4.527 -0.010 0.000 0.350 227 F C -1.385 174.227 175.800 -0.313 0.000 1.114 227 F CA -2.393 55.338 58.000 -0.448 0.000 1.135 227 F CB 1.283 39.517 39.000 -1.276 0.000 1.120 227 F HN 0.325 nan 8.300 nan 0.000 0.495 228 P HA -0.019 nan 4.420 nan 0.000 0.225 228 P C -0.234 176.949 177.300 -0.195 0.000 1.768 228 P CA 0.114 63.044 63.100 -0.283 0.000 0.943 228 P CB -0.298 31.136 31.700 -0.443 0.000 1.936 229 W N -0.032 121.111 121.300 -0.263 0.000 3.127 229 W HA 0.140 4.794 4.660 -0.010 0.000 0.344 229 W C 1.160 177.592 176.519 -0.145 0.000 1.151 229 W CA -0.363 56.913 57.345 -0.116 0.000 1.765 229 W CB -0.530 28.976 29.460 0.077 0.000 1.085 229 W HN 0.109 nan 8.180 nan 0.000 0.596 230 D N 0.404 120.761 120.400 -0.072 0.000 2.158 230 D HA -0.157 4.479 4.640 -0.007 0.000 0.197 230 D C 0.778 177.108 176.300 0.049 0.000 0.995 230 D CA 1.602 55.609 54.000 0.011 0.000 0.846 230 D CB -0.072 40.758 40.800 0.050 0.000 0.941 230 D HN 0.097 nan 8.370 nan 0.000 0.456 231 D N -0.700 119.710 120.400 0.016 0.000 2.368 231 D HA 0.371 5.006 4.640 -0.007 0.000 0.218 231 D C 0.913 177.234 176.300 0.036 0.000 1.112 231 D CA 0.315 54.350 54.000 0.057 0.000 0.834 231 D CB 0.813 41.673 40.800 0.101 0.000 0.953 231 D HN 0.198 nan 8.370 nan 0.000 0.505 232 G N 0.396 109.211 108.800 0.026 0.000 2.479 232 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.686 232 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.686 232 G C 0.186 175.055 174.900 -0.053 0.000 1.295 232 G CA -0.533 44.560 45.100 -0.011 0.000 0.922 232 G HN 0.054 nan 8.290 nan 0.000 0.582 233 M N 0.118 119.633 119.600 -0.142 0.000 2.371 233 M HA 0.174 4.649 4.480 -0.007 0.000 0.246 233 M C 0.731 176.987 176.300 -0.073 0.000 1.103 233 M CA 0.006 55.172 55.300 -0.224 0.000 1.010 233 M CB 0.111 32.416 32.600 -0.492 0.000 1.457 233 M HN 0.244 nan 8.290 nan 0.000 0.486 234 K N 0.882 121.267 120.400 -0.023 0.000 2.202 234 K HA 0.100 4.416 4.320 -0.007 0.000 0.264 234 K C 1.126 177.782 176.600 0.093 0.000 1.010 234 K CA -0.139 56.156 56.287 0.013 0.000 0.940 234 K CB 1.238 33.742 32.500 0.007 0.000 0.983 234 K HN -0.153 nan 8.250 nan 0.000 0.475 235 V N 1.986 121.953 119.914 0.088 0.000 2.324 235 V HA -0.323 3.792 4.120 -0.007 0.000 0.250 235 V C 1.616 177.890 176.094 0.300 0.000 1.060 235 V CA 2.161 64.566 62.300 0.175 0.000 1.042 235 V CB -0.165 31.664 31.823 0.011 0.000 0.650 235 V HN 0.761 nan 8.190 nan 0.000 0.450 236 E N 0.414 120.714 120.200 0.165 0.000 2.077 236 E HA -0.167 4.179 4.350 -0.007 0.000 0.193 236 E C 2.056 178.734 176.600 0.131 0.000 0.989 236 E CA 1.612 58.093 56.400 0.135 0.000 0.800 236 E CB -0.347 29.393 29.700 0.067 0.000 0.746 236 E HN 0.648 nan 8.360 nan 0.000 0.452 237 N N 0.147 118.916 118.700 0.114 0.000 2.084 237 N HA -0.135 4.601 4.740 -0.007 0.000 0.190 237 N C 1.784 177.366 175.510 0.121 0.000 1.030 237 N CA 1.269 54.376 53.050 0.095 0.000 0.849 237 N CB -0.235 38.289 38.487 0.060 0.000 1.012 237 N HN 0.229 nan 8.380 nan 0.000 0.423 238 M N 0.797 120.504 119.600 0.178 0.000 2.117 238 M HA -0.120 4.356 4.480 -0.007 0.000 0.262 238 M C 2.178 178.535 176.300 0.096 0.000 1.065 238 M CA 1.240 56.628 55.300 0.146 0.000 1.114 238 M CB -0.290 32.572 32.600 0.436 0.000 1.361 238 M HN 0.199 nan 8.290 nan 0.000 0.408 239 E N 0.537 120.871 120.200 0.224 0.000 2.058 239 E HA -0.281 4.065 4.350 -0.007 0.000 0.194 239 E C 2.063 178.685 176.600 0.036 0.000 0.997 239 E CA 1.462 57.889 56.400 0.045 0.000 0.801 239 E CB -0.056 29.769 29.700 0.209 0.000 0.746 239 E HN 0.501 nan 8.360 nan 0.000 0.450 240 Q N -0.682 119.153 119.800 0.059 0.000 2.124 240 Q HA -0.227 4.109 4.340 -0.007 0.000 0.202 240 Q C 2.024 178.047 176.000 0.038 0.000 0.977 240 Q CA 1.596 57.423 55.803 0.039 0.000 0.850 240 Q CB -0.227 28.537 28.738 0.044 0.000 0.901 240 Q HN 0.433 nan 8.270 nan 0.000 0.429 241 Y N -0.149 120.095 120.300 -0.094 0.000 2.097 241 Y HA -0.312 4.256 4.550 0.030 0.000 0.282 241 Y C 1.651 177.443 175.900 -0.181 0.000 1.152 241 Y CA 1.996 59.997 58.100 -0.164 0.000 1.136 241 Y CB -0.491 37.806 38.460 -0.271 0.000 0.975 241 Y HN 0.169 nan 8.280 nan 0.000 0.498 242 Y N 0.659 120.862 120.300 -0.161 0.000 2.242 242 Y HA -0.190 4.348 4.550 -0.020 0.000 0.291 242 Y C 2.283 178.053 175.900 -0.218 0.000 1.137 242 Y CA 1.546 59.467 58.100 -0.299 0.000 1.181 242 Y CB -0.741 37.514 38.460 -0.342 0.000 0.989 242 Y HN 0.224 nan 8.280 nan 0.000 0.527 243 D N -0.285 120.121 120.400 0.010 0.000 2.144 243 D HA -0.115 4.521 4.640 -0.007 0.000 0.200 243 D C 1.942 178.217 176.300 -0.042 0.000 0.978 243 D CA 1.119 55.120 54.000 0.001 0.000 0.833 243 D CB -0.146 40.687 40.800 0.055 0.000 0.961 243 D HN 0.284 nan 8.370 nan 0.000 0.470 244 K N 0.346 120.696 120.400 -0.083 0.000 2.148 244 K HA -0.043 4.273 4.320 -0.007 0.000 0.204 244 K C 1.952 178.479 176.600 -0.122 0.000 1.050 244 K CA 0.742 56.972 56.287 -0.096 0.000 0.942 244 K CB -0.025 32.412 32.500 -0.104 0.000 0.724 244 K HN 0.337 nan 8.250 nan 0.000 0.446 245 I N -3.005 117.454 120.570 -0.185 0.000 3.875 245 I HA 0.308 4.474 4.170 -0.007 0.000 0.329 245 I C 0.348 176.448 176.117 -0.028 0.000 1.295 245 I CA -0.111 61.112 61.300 -0.129 0.000 1.129 245 I CB 0.181 38.048 38.000 -0.220 0.000 1.008 245 I HN -0.084 nan 8.210 nan 0.000 0.413 246 A N 1.223 124.023 122.820 -0.032 0.000 2.704 246 A HA -0.296 4.020 4.320 -0.007 0.000 0.299 246 A C 0.228 177.799 177.584 -0.021 0.000 1.507 246 A CA 0.849 52.866 52.037 -0.033 0.000 0.776 246 A CB -2.786 16.189 19.000 -0.041 0.000 1.027 246 A HN 0.705 nan 8.150 nan 0.000 0.475 247 F N 0.752 120.613 119.950 -0.149 0.000 2.399 247 F HA 0.589 5.097 4.527 -0.030 0.000 0.342 247 F C 0.553 176.197 175.800 -0.261 0.000 1.106 247 F CA 0.548 58.444 58.000 -0.173 0.000 1.196 247 F CB 1.206 40.096 39.000 -0.183 0.000 1.163 247 F HN 0.199 nan 8.300 nan 0.000 0.547 248 S N 5.036 120.054 115.700 -1.138 0.000 2.548 248 S HA 0.195 4.661 4.470 -0.007 0.000 0.276 248 S C 0.048 173.991 174.600 -1.095 0.000 1.129 248 S CA -0.784 56.867 58.200 -0.915 0.000 0.931 248 S CB 1.758 64.626 63.200 -0.552 0.000 1.068 248 S HN 0.695 nan 8.310 nan 0.000 0.480 249 D N 0.871 120.898 120.400 -0.622 0.000 2.149 249 D HA 0.057 4.693 4.640 -0.007 0.000 0.201 249 D C 0.384 176.729 176.300 0.075 0.000 0.972 249 D CA 1.283 55.160 54.000 -0.206 0.000 0.835 249 D CB 0.319 41.079 40.800 -0.066 0.000 0.966 249 D HN 0.702 nan 8.370 nan 0.000 0.476 250 W N -0.847 120.234 121.300 -0.366 0.000 2.937 250 W HA 0.362 5.019 4.660 -0.005 0.000 0.360 250 W C -1.856 174.552 176.519 -0.185 0.000 1.215 250 W CA -0.775 56.456 57.345 -0.189 0.000 1.183 250 W CB 0.569 30.002 29.460 -0.045 0.000 1.458 250 W HN -0.491 nan 8.180 nan 0.000 0.574 251 T N 2.773 117.141 114.554 -0.309 0.000 2.756 251 T HA 0.202 4.548 4.350 -0.007 0.000 0.290 251 T C -0.470 174.024 174.700 -0.344 0.000 0.985 251 T CA -0.433 61.416 62.100 -0.418 0.000 0.955 251 T CB 0.444 69.209 68.868 -0.172 0.000 0.930 251 T HN 0.513 nan 8.240 nan 0.000 0.451 252 N N 2.016 120.399 118.700 -0.528 0.000 2.412 252 N HA -0.037 4.699 4.740 -0.007 0.000 0.258 252 N C 1.455 176.949 175.510 -0.026 0.000 1.236 252 N CA 0.047 53.023 53.050 -0.122 0.000 0.882 252 N CB 0.610 38.977 38.487 -0.198 0.000 1.066 252 N HN 0.539 nan 8.380 nan 0.000 0.465 253 S N 3.011 118.749 115.700 0.063 0.000 2.561 253 S HA -0.020 4.446 4.470 -0.007 0.000 0.225 253 S C 1.423 176.000 174.600 -0.038 0.000 0.977 253 S CA 0.284 58.498 58.200 0.024 0.000 0.926 253 S CB -0.166 63.069 63.200 0.059 0.000 0.769 253 S HN 0.569 nan 8.310 nan 0.000 0.533 254 L N 1.579 122.739 121.223 -0.104 0.000 2.189 254 L HA 0.112 4.448 4.340 -0.007 0.000 0.199 254 L C 2.687 179.507 176.870 -0.083 0.000 1.074 254 L CA 1.157 55.905 54.840 -0.154 0.000 0.783 254 L CB -0.498 41.336 42.059 -0.374 0.000 0.955 254 L HN 0.469 nan 8.230 nan 0.000 0.460 255 S N -1.651 114.030 115.700 -0.032 0.000 2.535 255 S HA 0.085 4.551 4.470 -0.007 0.000 0.214 255 S C 0.878 175.450 174.600 -0.047 0.000 0.980 255 S CA -0.301 57.897 58.200 -0.003 0.000 0.907 255 S CB 0.089 63.346 63.200 0.094 0.000 0.790 255 S HN 0.256 nan 8.310 nan 0.000 0.510 256 K N 1.165 121.526 120.400 -0.065 0.000 3.020 256 K HA -0.126 4.190 4.320 -0.007 0.000 0.266 256 K C -0.764 175.752 176.600 -0.139 0.000 1.067 256 K CA 0.995 57.225 56.287 -0.094 0.000 0.780 256 K CB -2.457 30.001 32.500 -0.070 0.000 1.220 256 K HN 0.502 nan 8.250 nan 0.000 0.483 257 T N 2.712 117.171 114.554 -0.157 0.000 2.834 257 T HA 0.179 4.525 4.350 -0.007 0.000 0.298 257 T C -2.249 172.245 174.700 -0.344 0.000 0.966 257 T CA -1.075 60.895 62.100 -0.215 0.000 1.141 257 T CB 0.770 69.531 68.868 -0.178 0.000 0.905 257 T HN -0.024 nan 8.240 nan 0.000 0.535 258 P HA 0.178 nan 4.420 nan 0.000 0.274 258 P C -0.438 176.566 177.300 -0.494 0.000 1.291 258 P CA -0.200 62.657 63.100 -0.403 0.000 0.815 258 P CB 0.313 31.832 31.700 -0.302 0.000 0.897 259 M N 3.537 122.690 119.600 -0.744 0.000 2.478 259 M HA 0.422 4.898 4.480 -0.007 0.000 0.327 259 M C 0.201 176.139 176.300 -0.603 0.000 1.187 259 M CA -0.782 54.022 55.300 -0.827 0.000 1.022 259 M CB 1.063 32.586 32.600 -1.795 0.000 1.629 259 M HN 0.184 nan 8.290 nan 0.000 0.461 260 L N 1.770 122.798 121.223 -0.325 0.000 2.322 260 L HA 0.475 4.811 4.340 -0.007 0.000 0.281 260 L C -0.222 176.745 176.870 0.162 0.000 1.014 260 L CA -0.776 53.938 54.840 -0.210 0.000 0.815 260 L CB 1.623 43.425 42.059 -0.428 0.000 1.247 260 L HN 0.562 nan 8.230 nan 0.000 0.421 261 K N 2.739 123.197 120.400 0.098 0.000 2.213 261 K HA 0.693 5.009 4.320 -0.007 0.000 0.270 261 K C -0.646 175.973 176.600 0.032 0.000 1.002 261 K CA -0.198 56.094 56.287 0.009 0.000 0.868 261 K CB 1.635 33.892 32.500 -0.405 0.000 1.093 261 K HN 0.600 nan 8.250 nan 0.000 0.454 262 A N 3.856 126.661 122.820 -0.025 0.000 2.293 262 A HA 0.591 4.907 4.320 -0.007 0.000 0.302 262 A C -1.031 176.330 177.584 -0.372 0.000 1.119 262 A CA -0.449 51.510 52.037 -0.131 0.000 0.823 262 A CB 0.688 19.460 19.000 -0.380 0.000 1.097 262 A HN 0.721 nan 8.150 nan 0.000 0.491 263 Q N 0.265 119.854 119.800 -0.351 0.000 2.305 263 Q HA 0.436 4.772 4.340 -0.007 0.000 0.271 263 Q C -1.121 174.613 176.000 -0.444 0.000 1.046 263 Q CA -0.525 54.923 55.803 -0.591 0.000 0.798 263 Q CB 1.415 29.674 28.738 -0.798 0.000 1.286 263 Q HN 0.948 nan 8.270 nan 0.000 0.435 264 H N -0.494 118.625 119.070 0.081 0.000 1.866 264 H HA -0.153 4.400 4.556 -0.006 0.000 0.324 264 H C -2.200 173.232 175.328 0.173 0.000 0.849 264 H CA 0.157 56.292 56.048 0.146 0.000 1.069 264 H CB -1.251 28.641 29.762 0.216 0.000 1.560 264 H HN 0.382 nan 8.280 nan 0.000 0.300 265 P HA 0.066 nan 4.420 nan 0.000 0.218 265 P C 0.176 177.638 177.300 0.270 0.000 1.793 265 P CA -0.172 63.080 63.100 0.253 0.000 0.941 265 P CB 0.503 32.289 31.700 0.143 0.000 1.919 266 E N -0.266 120.127 120.200 0.322 0.000 2.077 266 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 266 E C 1.592 178.328 176.600 0.227 0.000 0.989 266 E CA 1.455 58.001 56.400 0.244 0.000 0.800 266 E CB -0.831 28.974 29.700 0.175 0.000 0.746 266 E HN 0.346 nan 8.360 nan 0.000 0.452 267 Y N 1.380 121.811 120.300 0.219 0.000 2.181 267 Y HA -0.229 4.316 4.550 -0.008 0.000 0.288 267 Y C 1.767 177.816 175.900 0.249 0.000 1.146 267 Y CA 1.840 60.099 58.100 0.265 0.000 1.164 267 Y CB 0.111 38.777 38.460 0.343 0.000 0.982 267 Y HN -0.001 nan 8.280 nan 0.000 0.515 268 E N -0.820 119.515 120.200 0.225 0.000 2.047 268 E HA -0.157 4.189 4.350 -0.007 0.000 0.191 268 E C 2.312 178.898 176.600 -0.023 0.000 0.987 268 E CA 2.165 58.567 56.400 0.002 0.000 0.799 268 E CB -0.590 29.122 29.700 0.020 0.000 0.752 268 E HN 0.611 nan 8.360 nan 0.000 0.449 269 T N -1.696 112.896 114.554 0.063 0.000 2.857 269 T HA -0.185 4.161 4.350 -0.007 0.000 0.266 269 T C 1.751 176.484 174.700 0.055 0.000 1.048 269 T CA 0.835 62.968 62.100 0.056 0.000 1.139 269 T CB -0.729 68.205 68.868 0.110 0.000 0.874 269 T HN 0.422 nan 8.240 nan 0.000 0.455 270 W N 2.550 123.776 121.300 -0.124 0.000 2.321 270 W HA -0.170 4.485 4.660 -0.008 0.000 0.306 270 W C 2.052 178.455 176.519 -0.193 0.000 1.217 270 W CA 1.997 59.231 57.345 -0.186 0.000 1.257 270 W CB -0.814 28.443 29.460 -0.337 0.000 1.145 270 W HN 0.190 nan 8.180 nan 0.000 0.509 271 T N 0.864 115.130 114.554 -0.480 0.000 2.720 271 T HA -0.223 4.123 4.350 -0.007 0.000 0.268 271 T C 1.917 176.331 174.700 -0.478 0.000 1.037 271 T CA 2.149 63.823 62.100 -0.709 0.000 1.144 271 T CB -0.874 67.719 68.868 -0.458 0.000 0.864 271 T HN 0.301 nan 8.240 nan 0.000 0.444 272 A N 1.069 123.717 122.820 -0.287 0.000 2.066 272 A HA 0.381 4.697 4.320 -0.007 0.000 0.218 272 A C 1.509 178.986 177.584 -0.177 0.000 1.157 272 A CA 0.918 52.840 52.037 -0.191 0.000 0.670 272 A CB -0.745 18.188 19.000 -0.111 0.000 0.804 272 A HN 0.505 nan 8.150 nan 0.000 0.453 273 G N -1.431 107.250 108.800 -0.198 0.000 2.547 273 G HA2 0.422 4.378 3.960 -0.007 0.000 0.291 273 G HA3 0.422 4.378 3.960 -0.007 0.000 0.291 273 G C 0.829 175.622 174.900 -0.177 0.000 1.211 273 G CA -0.459 44.566 45.100 -0.124 0.000 0.950 273 G HN -0.026 nan 8.290 nan 0.000 0.504 274 I N -0.257 120.233 120.570 -0.132 0.000 2.226 274 I HA -0.139 4.027 4.170 -0.007 0.000 0.245 274 I C 2.358 178.330 176.117 -0.241 0.000 1.100 274 I CA 1.517 62.700 61.300 -0.194 0.000 1.374 274 I CB -1.146 36.730 38.000 -0.207 0.000 1.057 274 I HN 0.565 nan 8.210 nan 0.000 0.413 275 H N 0.175 119.190 119.070 -0.091 0.000 2.321 275 H HA -0.091 4.460 4.556 -0.007 0.000 0.300 275 H C 2.342 177.539 175.328 -0.217 0.000 1.087 275 H CA 1.688 57.700 56.048 -0.059 0.000 1.319 275 H CB -0.619 29.195 29.762 0.086 0.000 1.379 275 H HN 0.356 nan 8.280 nan 0.000 0.501 276 G N 0.798 109.297 108.800 -0.502 0.000 2.440 276 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.218 276 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.218 276 G C 1.453 175.967 174.900 -0.644 0.000 1.154 276 G CA 0.877 45.259 45.100 -1.197 0.000 0.767 276 G HN 0.330 nan 8.290 nan 0.000 0.552 277 K N 0.289 120.438 120.400 -0.419 0.000 2.152 277 K HA -0.037 4.279 4.320 -0.007 0.000 0.206 277 K C 1.587 178.074 176.600 -0.189 0.000 1.048 277 K CA 0.943 57.068 56.287 -0.270 0.000 0.933 277 K CB -0.057 32.320 32.500 -0.206 0.000 0.721 277 K HN 0.224 nan 8.250 nan 0.000 0.447 278 N N 1.100 119.701 118.700 -0.163 0.000 2.270 278 N HA 0.013 4.749 4.740 -0.007 0.000 0.198 278 N C -0.561 174.914 175.510 -0.058 0.000 1.117 278 N CA 0.134 53.124 53.050 -0.101 0.000 0.845 278 N CB 0.355 38.786 38.487 -0.094 0.000 0.980 278 N HN 0.153 nan 8.380 nan 0.000 0.486 279 N N 0.330 118.999 118.700 -0.052 0.000 2.735 279 N HA -0.146 4.590 4.740 -0.007 0.000 0.248 279 N C -0.707 174.884 175.510 0.134 0.000 1.083 279 N CA 0.365 53.456 53.050 0.068 0.000 0.703 279 N CB -1.486 37.029 38.487 0.048 0.000 1.005 279 N HN 0.006 nan 8.380 nan 0.000 0.550 280 V N 1.447 121.469 119.914 0.181 0.000 2.427 280 V HA 0.155 4.271 4.120 -0.007 0.000 0.268 280 V C 1.375 177.714 176.094 0.408 0.000 1.046 280 V CA -0.078 62.353 62.300 0.219 0.000 0.970 280 V CB 1.119 33.097 31.823 0.259 0.000 1.001 280 V HN 0.377 nan 8.190 nan 0.000 0.476 281 T N 1.560 116.257 114.554 0.239 0.000 2.874 281 T HA 0.141 4.486 4.350 -0.007 0.000 0.281 281 T C 1.382 176.021 174.700 -0.103 0.000 0.994 281 T CA -0.421 61.755 62.100 0.127 0.000 1.015 281 T CB 1.133 70.075 68.868 0.122 0.000 1.028 281 T HN 0.609 nan 8.240 nan 0.000 0.523 282 C N 0.782 119.839 119.300 -0.404 0.000 2.403 282 C HA -0.064 4.392 4.460 -0.007 0.000 0.277 282 C C 2.682 177.629 174.990 -0.072 0.000 1.248 282 C CA 0.120 58.956 59.018 -0.303 0.000 1.762 282 C CB -1.707 25.806 27.740 -0.379 0.000 2.014 282 C HN 0.866 nan 8.230 nan 0.000 0.486 283 I N 1.384 121.916 120.570 -0.063 0.000 2.315 283 I HA -0.148 4.018 4.170 -0.007 0.000 0.248 283 I C 2.099 178.206 176.117 -0.017 0.000 1.117 283 I CA 1.587 62.879 61.300 -0.014 0.000 1.404 283 I CB -0.701 37.305 38.000 0.010 0.000 1.071 283 I HN 0.277 nan 8.210 nan 0.000 0.419 284 D N -0.112 120.278 120.400 -0.017 0.000 2.149 284 D HA -0.203 4.433 4.640 -0.007 0.000 0.194 284 D C 2.210 178.443 176.300 -0.113 0.000 1.001 284 D CA 1.616 55.589 54.000 -0.045 0.000 0.849 284 D CB -0.186 40.597 40.800 -0.028 0.000 0.939 284 D HN 0.385 nan 8.370 nan 0.000 0.449 285 C N -1.011 118.193 119.300 -0.161 0.000 2.525 285 C HA 0.103 4.558 4.460 -0.007 0.000 0.291 285 C C 2.227 177.014 174.990 -0.339 0.000 1.351 285 C CA -0.172 58.663 59.018 -0.305 0.000 1.771 285 C CB -0.495 26.985 27.740 -0.433 0.000 2.177 285 C HN 0.426 nan 8.230 nan 0.000 0.510 286 H N -0.700 118.300 119.070 -0.116 0.000 2.595 286 H HA 0.298 4.850 4.556 -0.007 0.000 0.265 286 H C 0.561 175.840 175.328 -0.082 0.000 0.953 286 H CA 0.768 56.756 56.048 -0.100 0.000 1.197 286 H CB 0.274 29.967 29.762 -0.115 0.000 1.438 286 H HN 0.422 nan 8.280 nan 0.000 0.531 287 M N 2.216 121.827 119.600 0.019 0.000 2.693 287 M HA 0.236 4.712 4.480 -0.007 0.000 0.224 287 M C -2.703 173.581 176.300 -0.027 0.000 1.149 287 M CA -1.600 53.693 55.300 -0.011 0.000 0.622 287 M CB 2.334 34.906 32.600 -0.047 0.000 1.443 287 M HN -0.145 nan 8.290 nan 0.000 0.431 288 P HA 0.101 nan 4.420 nan 0.000 0.272 288 P C -0.821 176.431 177.300 -0.080 0.000 1.223 288 P CA -0.159 62.903 63.100 -0.064 0.000 0.784 288 P CB 0.741 32.392 31.700 -0.082 0.000 0.923 289 K N 1.358 121.716 120.400 -0.070 0.000 2.379 289 K HA 0.286 4.601 4.320 -0.007 0.000 0.284 289 K C 0.349 176.860 176.600 -0.148 0.000 1.044 289 K CA -0.168 56.060 56.287 -0.097 0.000 0.974 289 K CB 0.409 32.888 32.500 -0.034 0.000 0.962 289 K HN 0.378 nan 8.250 nan 0.000 0.474 290 V N -0.059 119.682 119.914 -0.288 0.000 3.141 290 V HA 0.459 4.575 4.120 -0.007 0.000 0.312 290 V C -0.599 175.360 176.094 -0.225 0.000 1.157 290 V CA -1.202 60.940 62.300 -0.264 0.000 1.041 290 V CB 1.940 33.582 31.823 -0.302 0.000 1.071 290 V HN 0.648 nan 8.190 nan 0.000 0.441 291 Q N 2.257 122.029 119.800 -0.047 0.000 2.245 291 Q HA 0.434 4.770 4.340 -0.007 0.000 0.256 291 Q C -0.469 175.676 176.000 0.242 0.000 0.942 291 Q CA -0.654 55.205 55.803 0.094 0.000 0.896 291 Q CB 1.654 30.435 28.738 0.070 0.000 1.272 291 Q HN 0.965 nan 8.270 nan 0.000 0.442 292 N N 0.562 119.466 118.700 0.340 0.000 2.364 292 N HA 0.155 4.891 4.740 -0.007 0.000 0.264 292 N C 0.464 176.055 175.510 0.136 0.000 1.263 292 N CA 0.090 53.300 53.050 0.267 0.000 0.959 292 N CB 0.292 38.859 38.487 0.133 0.000 1.204 292 N HN 0.577 nan 8.380 nan 0.000 0.550 293 A N -0.571 122.304 122.820 0.092 0.000 2.084 293 A HA -0.190 4.126 4.320 -0.007 0.000 0.221 293 A C 1.248 178.862 177.584 0.051 0.000 1.161 293 A CA 1.551 53.626 52.037 0.063 0.000 0.653 293 A CB -0.766 18.262 19.000 0.046 0.000 0.802 293 A HN 0.826 nan 8.150 nan 0.000 0.457 294 E N -1.863 118.367 120.200 0.051 0.000 2.501 294 E HA 0.359 4.705 4.350 -0.007 0.000 0.200 294 E C 0.975 177.604 176.600 0.048 0.000 1.016 294 E CA 0.260 56.683 56.400 0.040 0.000 0.921 294 E CB 0.173 29.889 29.700 0.027 0.000 1.034 294 E HN 0.646 nan 8.360 nan 0.000 0.468 295 G N 1.769 110.608 108.800 0.065 0.000 2.155 295 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.257 295 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.257 295 G C 0.061 175.005 174.900 0.074 0.000 0.983 295 G CA 0.183 45.322 45.100 0.065 0.000 0.676 295 G HN 0.074 nan 8.290 nan 0.000 0.528 296 K N 0.194 120.648 120.400 0.090 0.000 2.322 296 K HA 0.604 4.920 4.320 -0.007 0.000 0.283 296 K C 0.967 177.670 176.600 0.171 0.000 1.042 296 K CA -0.243 56.105 56.287 0.102 0.000 0.958 296 K CB 0.683 33.230 32.500 0.080 0.000 0.984 296 K HN 0.293 nan 8.250 nan 0.000 0.473 297 L N 5.100 126.405 121.223 0.137 0.000 2.349 297 L HA 0.320 4.656 4.340 -0.007 0.000 0.275 297 L C -0.262 176.748 176.870 0.233 0.000 1.115 297 L CA -0.440 54.480 54.840 0.133 0.000 0.820 297 L CB 0.080 42.179 42.059 0.068 0.000 1.135 297 L HN 0.676 nan 8.230 nan 0.000 0.445 298 Y N -0.312 120.024 120.300 0.059 0.000 2.625 298 Y HA 0.484 5.030 4.550 -0.007 0.000 0.338 298 Y C -0.550 175.418 175.900 0.113 0.000 1.123 298 Y CA -1.280 56.866 58.100 0.076 0.000 1.046 298 Y CB 1.039 39.539 38.460 0.066 0.000 1.299 298 Y HN 0.293 nan 8.280 nan 0.000 0.464 299 T N 2.453 117.135 114.554 0.214 0.000 2.761 299 T HA 0.066 4.412 4.350 -0.007 0.000 0.296 299 T C -0.663 174.201 174.700 0.274 0.000 0.934 299 T CA -0.073 62.126 62.100 0.164 0.000 1.091 299 T CB 0.138 69.163 68.868 0.263 0.000 0.896 299 T HN 0.598 nan 8.240 nan 0.000 0.515 300 D N 1.667 122.075 120.400 0.014 0.000 2.382 300 D HA 0.004 4.639 4.640 -0.007 0.000 0.259 300 D C 0.558 177.014 176.300 0.260 0.000 1.224 300 D CA 0.047 54.119 54.000 0.120 0.000 0.894 300 D CB 0.526 41.315 40.800 -0.019 0.000 1.127 300 D HN 0.514 nan 8.370 nan 0.000 0.487 301 H N 2.067 121.279 119.070 0.236 0.000 2.539 301 H HA 0.120 4.671 4.556 -0.007 0.000 0.269 301 H C 0.406 175.854 175.328 0.199 0.000 0.980 301 H CA 0.137 56.336 56.048 0.252 0.000 1.152 301 H CB 0.272 30.241 29.762 0.345 0.000 1.407 301 H HN 0.241 nan 8.280 nan 0.000 0.564 302 K N 1.875 122.410 120.400 0.226 0.000 2.155 302 K HA 0.097 4.413 4.320 -0.007 0.000 0.240 302 K C -0.636 176.000 176.600 0.059 0.000 1.193 302 K CA -0.173 56.182 56.287 0.113 0.000 1.104 302 K CB -0.643 31.918 32.500 0.101 0.000 1.558 302 K HN 0.238 nan 8.250 nan 0.000 0.313 303 I N 3.206 123.786 120.570 0.017 0.000 2.494 303 I HA 0.058 4.224 4.170 -0.007 0.000 0.289 303 I C 0.926 177.005 176.117 -0.064 0.000 1.106 303 I CA 0.164 61.440 61.300 -0.040 0.000 1.369 303 I CB 0.609 38.527 38.000 -0.136 0.000 1.410 303 I HN 0.694 nan 8.210 nan 0.000 0.523 304 G N 5.715 114.545 108.800 0.049 0.000 2.896 304 G HA2 0.093 4.049 3.960 -0.007 0.000 0.247 304 G HA3 0.093 4.049 3.960 -0.007 0.000 0.247 304 G C -1.014 173.993 174.900 0.178 0.000 1.187 304 G CA -0.525 44.619 45.100 0.073 0.000 0.837 304 G HN 0.456 nan 8.290 nan 0.000 0.559 305 N N 1.390 120.168 118.700 0.130 0.000 2.420 305 N HA 0.249 4.985 4.740 -0.007 0.000 0.262 305 N C -1.523 174.018 175.510 0.051 0.000 1.144 305 N CA -1.418 51.712 53.050 0.132 0.000 0.952 305 N CB 1.792 40.376 38.487 0.162 0.000 1.081 305 N HN -0.094 nan 8.380 nan 0.000 0.480 306 P HA -0.099 nan 4.420 nan 0.000 0.218 306 P C 0.914 178.138 177.300 -0.126 0.000 1.146 306 P CA 1.190 64.144 63.100 -0.244 0.000 0.813 306 P CB 0.016 31.410 31.700 -0.510 0.000 0.778 307 F N -0.186 119.791 119.950 0.045 0.000 2.269 307 F HA -0.151 4.372 4.527 -0.007 0.000 0.301 307 F C 1.798 177.665 175.800 0.112 0.000 1.082 307 F CA 0.865 58.942 58.000 0.129 0.000 1.360 307 F CB -0.500 38.557 39.000 0.096 0.000 1.041 307 F HN -0.085 nan 8.300 nan 0.000 0.512 308 D N -0.417 120.122 120.400 0.231 0.000 2.310 308 D HA -0.156 4.480 4.640 -0.007 0.000 0.212 308 D C 0.655 177.031 176.300 0.127 0.000 0.965 308 D CA 1.059 55.151 54.000 0.153 0.000 0.879 308 D CB -0.373 40.494 40.800 0.111 0.000 0.921 308 D HN 0.350 nan 8.370 nan 0.000 0.510 309 N N -0.446 118.322 118.700 0.113 0.000 2.672 309 N HA 0.015 4.751 4.740 -0.007 0.000 0.295 309 N C 0.411 175.977 175.510 0.094 0.000 1.924 309 N CA -0.236 52.868 53.050 0.090 0.000 0.851 309 N CB -0.014 38.494 38.487 0.034 0.000 1.281 309 N HN -0.189 nan 8.380 nan 0.000 0.494 310 F N 1.976 121.944 119.950 0.030 0.000 2.120 310 F HA -0.191 4.331 4.527 -0.007 0.000 0.300 310 F C 2.233 178.039 175.800 0.009 0.000 1.095 310 F CA 2.136 60.149 58.000 0.022 0.000 1.249 310 F CB 0.034 39.106 39.000 0.119 0.000 0.995 310 F HN 0.343 nan 8.300 nan 0.000 0.480 311 A N -0.725 122.213 122.820 0.197 0.000 1.978 311 A HA -0.209 4.106 4.320 -0.007 0.000 0.220 311 A C 1.880 179.440 177.584 -0.040 0.000 1.170 311 A CA 1.795 53.891 52.037 0.097 0.000 0.636 311 A CB -0.442 18.629 19.000 0.119 0.000 0.810 311 A HN 0.531 nan 8.150 nan 0.000 0.448 312 Q N -1.158 118.604 119.800 -0.063 0.000 2.217 312 Q HA 0.089 4.425 4.340 -0.007 0.000 0.217 312 Q C 1.328 177.244 176.000 -0.140 0.000 0.844 312 Q CA 1.045 56.796 55.803 -0.086 0.000 0.957 312 Q CB 0.441 29.147 28.738 -0.055 0.000 1.127 312 Q HN 0.875 nan 8.270 nan 0.000 0.503 313 T N -3.831 110.589 114.554 -0.224 0.000 3.066 313 T HA 0.015 4.361 4.350 -0.007 0.000 0.176 313 T C 1.928 176.406 174.700 -0.370 0.000 0.826 313 T CA 0.608 62.541 62.100 -0.277 0.000 1.280 313 T CB -0.692 67.999 68.868 -0.294 0.000 2.214 313 T HN 0.138 nan 8.240 nan 0.000 0.399 314 C N 2.815 121.764 119.300 -0.584 0.000 2.403 314 C HA 0.243 4.699 4.460 -0.007 0.000 0.277 314 C C 3.335 178.038 174.990 -0.478 0.000 1.248 314 C CA 0.714 59.401 59.018 -0.552 0.000 1.762 314 C CB -1.926 25.337 27.740 -0.796 0.000 2.014 314 C HN 0.818 nan 8.230 nan 0.000 0.486 315 A N 1.232 123.603 122.820 -0.749 0.000 2.172 315 A HA -0.123 4.193 4.320 -0.007 0.000 0.216 315 A C 1.812 179.305 177.584 -0.152 0.000 1.154 315 A CA 1.346 53.174 52.037 -0.349 0.000 0.701 315 A CB -0.506 18.367 19.000 -0.212 0.000 0.789 315 A HN 0.653 nan 8.150 nan 0.000 0.465 316 N N -0.720 117.878 118.700 -0.170 0.000 2.309 316 N HA -0.086 4.650 4.740 -0.007 0.000 0.182 316 N C 1.146 176.591 175.510 -0.108 0.000 1.018 316 N CA 1.550 54.532 53.050 -0.113 0.000 0.876 316 N CB -0.297 38.123 38.487 -0.112 0.000 0.972 316 N HN 0.564 nan 8.380 nan 0.000 0.434 317 C N -1.584 117.637 119.300 -0.132 0.000 3.449 317 C HA 0.264 4.720 4.460 -0.007 0.000 0.404 317 C C 0.397 175.199 174.990 -0.314 0.000 1.383 317 C CA -0.475 58.415 59.018 -0.214 0.000 1.936 317 C CB -0.028 27.558 27.740 -0.256 0.000 2.738 317 C HN 0.311 nan 8.230 nan 0.000 0.663 318 H N 0.956 119.998 119.070 -0.046 0.000 2.492 318 H HA 0.269 4.821 4.556 -0.007 0.000 0.345 318 H C 0.864 176.217 175.328 0.043 0.000 1.136 318 H CA 0.625 56.679 56.048 0.010 0.000 1.202 318 H CB 1.784 31.569 29.762 0.038 0.000 1.524 318 H HN 0.255 nan 8.280 nan 0.000 0.506 319 T N -0.254 114.409 114.554 0.181 0.000 3.057 319 T HA 0.007 4.353 4.350 -0.007 0.000 0.254 319 T C 0.617 175.425 174.700 0.180 0.000 1.094 319 T CA -0.149 62.036 62.100 0.143 0.000 1.088 319 T CB 0.270 69.191 68.868 0.089 0.000 0.934 319 T HN 0.376 nan 8.240 nan 0.000 0.497 320 Q N 3.234 123.167 119.800 0.221 0.000 2.395 320 Q HA 0.348 4.684 4.340 -0.007 0.000 0.271 320 Q C -0.027 176.120 176.000 0.246 0.000 1.026 320 Q CA -0.110 55.808 55.803 0.191 0.000 0.900 320 Q CB 0.342 29.179 28.738 0.165 0.000 1.266 320 Q HN 0.626 nan 8.270 nan 0.000 0.430 321 D N 0.148 120.616 120.400 0.113 0.000 2.383 321 D HA 0.040 4.676 4.640 -0.007 0.000 0.248 321 D C 0.543 176.674 176.300 -0.282 0.000 1.170 321 D CA -0.501 53.498 54.000 -0.001 0.000 0.977 321 D CB 0.673 41.451 40.800 -0.037 0.000 1.120 321 D HN 0.503 nan 8.370 nan 0.000 0.481 322 K N 0.034 119.970 120.400 -0.774 0.000 2.032 322 K HA -0.228 4.087 4.320 -0.007 0.000 0.209 322 K C 1.946 178.261 176.600 -0.475 0.000 1.048 322 K CA 1.517 57.078 56.287 -1.209 0.000 0.927 322 K CB -0.522 31.356 32.500 -1.037 0.000 0.712 322 K HN 0.502 nan 8.250 nan 0.000 0.441 323 A N 1.020 123.659 122.820 -0.303 0.000 1.908 323 A HA -0.138 4.178 4.320 -0.007 0.000 0.218 323 A C 2.348 179.848 177.584 -0.139 0.000 1.181 323 A CA 2.017 53.935 52.037 -0.197 0.000 0.627 323 A CB -0.918 18.000 19.000 -0.138 0.000 0.818 323 A HN 0.525 nan 8.150 nan 0.000 0.445 324 A N -0.252 122.511 122.820 -0.095 0.000 1.865 324 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 324 A C 2.199 179.785 177.584 0.003 0.000 1.191 324 A CA 1.649 53.667 52.037 -0.032 0.000 0.623 324 A CB -0.665 18.336 19.000 0.002 0.000 0.826 324 A HN 0.480 nan 8.150 nan 0.000 0.444 325 L N -1.135 120.120 121.223 0.054 0.000 2.109 325 L HA -0.210 4.126 4.340 -0.007 0.000 0.207 325 L C 2.887 179.858 176.870 0.168 0.000 1.086 325 L CA 1.308 56.259 54.840 0.185 0.000 0.760 325 L CB -0.613 41.680 42.059 0.390 0.000 0.910 325 L HN 0.500 nan 8.230 nan 0.000 0.437 326 Q N 0.213 119.960 119.800 -0.089 0.000 2.096 326 Q HA -0.295 4.041 4.340 -0.007 0.000 0.204 326 Q C 2.180 178.062 176.000 -0.196 0.000 0.982 326 Q CA 2.048 57.579 55.803 -0.452 0.000 0.850 326 Q CB -0.085 28.289 28.738 -0.607 0.000 0.901 326 Q HN 0.290 nan 8.270 nan 0.000 0.422 327 K N 0.299 120.632 120.400 -0.112 0.000 2.057 327 K HA -0.134 4.182 4.320 -0.007 0.000 0.207 327 K C 1.804 178.396 176.600 -0.013 0.000 1.049 327 K CA 1.235 57.485 56.287 -0.062 0.000 0.931 327 K CB -0.221 32.250 32.500 -0.049 0.000 0.714 327 K HN -0.004 nan 8.250 nan 0.000 0.440 328 V N 0.325 120.251 119.914 0.021 0.000 2.295 328 V HA -0.223 3.892 4.120 -0.007 0.000 0.246 328 V C 2.299 178.443 176.094 0.084 0.000 1.049 328 V CA 1.750 64.082 62.300 0.052 0.000 1.024 328 V CB -0.272 31.590 31.823 0.065 0.000 0.648 328 V HN 0.218 nan 8.190 nan 0.000 0.447 329 V N 0.297 120.286 119.914 0.126 0.000 2.343 329 V HA -0.239 3.877 4.120 -0.007 0.000 0.247 329 V C 2.689 178.884 176.094 0.168 0.000 1.051 329 V CA 1.953 64.377 62.300 0.207 0.000 1.036 329 V CB -1.135 30.890 31.823 0.336 0.000 0.654 329 V HN 0.558 nan 8.190 nan 0.000 0.451 330 A N -0.553 122.296 122.820 0.049 0.000 1.933 330 A HA -0.267 4.048 4.320 -0.007 0.000 0.218 330 A C 2.263 179.841 177.584 -0.010 0.000 1.175 330 A CA 1.955 53.984 52.037 -0.013 0.000 0.628 330 A CB -0.486 18.478 19.000 -0.060 0.000 0.814 330 A HN 0.620 nan 8.150 nan 0.000 0.444 331 E N -0.560 119.647 120.200 0.011 0.000 2.058 331 E HA -0.258 4.088 4.350 -0.007 0.000 0.194 331 E C 2.243 178.861 176.600 0.029 0.000 0.997 331 E CA 1.346 57.755 56.400 0.014 0.000 0.801 331 E CB -0.039 29.673 29.700 0.020 0.000 0.746 331 E HN 0.432 nan 8.360 nan 0.000 0.450 332 R N 0.740 121.280 120.500 0.067 0.000 2.105 332 R HA -0.107 4.229 4.340 -0.007 0.000 0.239 332 R C 2.253 178.597 176.300 0.073 0.000 1.135 332 R CA 1.502 57.659 56.100 0.096 0.000 0.967 332 R CB -0.295 30.096 30.300 0.151 0.000 0.861 332 R HN 0.091 nan 8.270 nan 0.000 0.442 333 K N 0.073 120.469 120.400 -0.007 0.000 2.026 333 K HA -0.261 4.055 4.320 -0.007 0.000 0.208 333 K C 2.090 178.620 176.600 -0.116 0.000 1.048 333 K CA 1.828 57.957 56.287 -0.263 0.000 0.929 333 K CB 0.002 32.185 32.500 -0.528 0.000 0.713 333 K HN 0.013 nan 8.250 nan 0.000 0.439 334 Q N 0.603 120.366 119.800 -0.062 0.000 2.084 334 Q HA -0.091 4.245 4.340 -0.007 0.000 0.202 334 Q C 1.869 177.867 176.000 -0.003 0.000 0.978 334 Q CA 2.222 58.007 55.803 -0.030 0.000 0.844 334 Q CB -0.292 28.433 28.738 -0.022 0.000 0.898 334 Q HN 0.234 nan 8.270 nan 0.000 0.426 335 S N 0.041 115.747 115.700 0.010 0.000 2.353 335 S HA -0.151 4.314 4.470 -0.007 0.000 0.222 335 S C 1.877 176.497 174.600 0.033 0.000 1.035 335 S CA 1.547 59.762 58.200 0.024 0.000 1.025 335 S CB -0.429 62.791 63.200 0.032 0.000 0.902 335 S HN 0.447 nan 8.310 nan 0.000 0.440 336 I N 1.906 122.500 120.570 0.040 0.000 2.226 336 I HA -0.204 3.962 4.170 -0.007 0.000 0.245 336 I C 2.489 178.639 176.117 0.055 0.000 1.100 336 I CA 0.975 62.307 61.300 0.055 0.000 1.374 336 I CB -0.427 37.617 38.000 0.074 0.000 1.057 336 I HN 0.387 nan 8.210 nan 0.000 0.413 337 N N 0.757 119.476 118.700 0.033 0.000 2.069 337 N HA -0.285 4.450 4.740 -0.007 0.000 0.191 337 N C 1.654 177.195 175.510 0.051 0.000 1.031 337 N CA 2.191 55.267 53.050 0.043 0.000 0.852 337 N CB -0.078 38.418 38.487 0.014 0.000 1.018 337 N HN 0.334 nan 8.380 nan 0.000 0.423 338 D N 0.277 120.699 120.400 0.036 0.000 2.092 338 D HA -0.177 4.458 4.640 -0.007 0.000 0.193 338 D C 2.120 178.447 176.300 0.045 0.000 0.994 338 D CA 0.870 54.891 54.000 0.034 0.000 0.828 338 D CB -0.201 40.614 40.800 0.024 0.000 0.963 338 D HN 0.178 nan 8.370 nan 0.000 0.450 339 L N 0.911 122.165 121.223 0.052 0.000 2.083 339 L HA -0.082 4.253 4.340 -0.007 0.000 0.209 339 L C 2.155 179.080 176.870 0.092 0.000 1.083 339 L CA 1.817 56.694 54.840 0.062 0.000 0.752 339 L CB -0.861 41.234 42.059 0.060 0.000 0.899 339 L HN 0.055 nan 8.230 nan 0.000 0.433 340 K N -0.193 120.281 120.400 0.124 0.000 2.032 340 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 340 K C 2.123 178.818 176.600 0.159 0.000 1.048 340 K CA 2.270 58.685 56.287 0.214 0.000 0.927 340 K CB -0.366 32.264 32.500 0.216 0.000 0.712 340 K HN 0.432 nan 8.250 nan 0.000 0.441 341 I N 1.248 121.875 120.570 0.096 0.000 2.226 341 I HA -0.284 3.881 4.170 -0.007 0.000 0.245 341 I C 2.328 178.450 176.117 0.008 0.000 1.100 341 I CA 1.392 62.718 61.300 0.043 0.000 1.374 341 I CB -0.180 37.843 38.000 0.037 0.000 1.057 341 I HN 0.216 nan 8.210 nan 0.000 0.413 342 K N 0.328 120.742 120.400 0.023 0.000 2.032 342 K HA -0.165 4.151 4.320 -0.007 0.000 0.209 342 K C 2.048 178.642 176.600 -0.011 0.000 1.048 342 K CA 1.505 57.800 56.287 0.013 0.000 0.927 342 K CB -0.327 32.187 32.500 0.023 0.000 0.712 342 K HN 0.158 nan 8.250 nan 0.000 0.441 343 V N 1.814 121.722 119.914 -0.010 0.000 2.343 343 V HA -0.235 3.881 4.120 -0.007 0.000 0.247 343 V C 2.008 177.967 176.094 -0.225 0.000 1.051 343 V CA 1.791 64.053 62.300 -0.063 0.000 1.036 343 V CB -0.470 31.372 31.823 0.031 0.000 0.654 343 V HN 0.334 nan 8.190 nan 0.000 0.451 344 E N -0.080 119.939 120.200 -0.302 0.000 2.110 344 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 344 E C 1.981 178.431 176.600 -0.250 0.000 0.988 344 E CA 1.406 57.536 56.400 -0.450 0.000 0.804 344 E CB -0.200 29.281 29.700 -0.365 0.000 0.745 344 E HN 0.593 nan 8.360 nan 0.000 0.458 345 D N 0.616 120.940 120.400 -0.127 0.000 2.117 345 D HA -0.149 4.486 4.640 -0.007 0.000 0.197 345 D C 2.075 178.392 176.300 0.028 0.000 0.987 345 D CA 0.868 54.834 54.000 -0.057 0.000 0.829 345 D CB -0.167 40.642 40.800 0.013 0.000 0.961 345 D HN 0.129 nan 8.370 nan 0.000 0.460 346 Q N 0.155 119.967 119.800 0.020 0.000 2.096 346 Q HA -0.096 4.239 4.340 -0.007 0.000 0.204 346 Q C 2.635 178.627 176.000 -0.014 0.000 0.982 346 Q CA 0.714 56.541 55.803 0.041 0.000 0.850 346 Q CB -0.360 28.371 28.738 -0.012 0.000 0.901 346 Q HN 0.388 nan 8.270 nan 0.000 0.422 347 L N -0.169 120.979 121.223 -0.124 0.000 2.109 347 L HA -0.130 4.205 4.340 -0.007 0.000 0.207 347 L C 2.484 179.310 176.870 -0.074 0.000 1.086 347 L CA 0.422 55.155 54.840 -0.177 0.000 0.760 347 L CB -0.464 41.419 42.059 -0.294 0.000 0.910 347 L HN 0.001 nan 8.230 nan 0.000 0.437 348 V N -0.567 119.305 119.914 -0.070 0.000 2.255 348 V HA -0.347 3.769 4.120 -0.007 0.000 0.247 348 V C 2.577 178.734 176.094 0.105 0.000 1.051 348 V CA 1.841 64.146 62.300 0.008 0.000 1.018 348 V CB -0.773 30.998 31.823 -0.087 0.000 0.641 348 V HN 0.460 nan 8.190 nan 0.000 0.445 349 H N 0.128 119.256 119.070 0.096 0.000 2.319 349 H HA -0.156 4.396 4.556 -0.007 0.000 0.297 349 H C 2.381 177.744 175.328 0.058 0.000 1.097 349 H CA 1.921 58.024 56.048 0.091 0.000 1.285 349 H CB -0.565 29.208 29.762 0.019 0.000 1.368 349 H HN 0.475 nan 8.280 nan 0.000 0.495 350 A N 1.281 124.147 122.820 0.078 0.000 1.908 350 A HA -0.208 4.108 4.320 -0.007 0.000 0.218 350 A C 2.166 179.682 177.584 -0.113 0.000 1.181 350 A CA 1.558 53.555 52.037 -0.066 0.000 0.627 350 A CB -0.653 18.233 19.000 -0.190 0.000 0.818 350 A HN 0.462 nan 8.150 nan 0.000 0.445 351 H N -1.970 117.055 119.070 -0.075 0.000 2.353 351 H HA -0.083 4.468 4.556 -0.008 0.000 0.300 351 H C 1.920 177.124 175.328 -0.208 0.000 1.090 351 H CA 1.728 57.663 56.048 -0.188 0.000 1.327 351 H CB -0.373 29.204 29.762 -0.308 0.000 1.383 351 H HN 0.573 nan 8.280 nan 0.000 0.508 352 F N 1.309 121.312 119.950 0.088 0.000 2.206 352 F HA -0.064 4.460 4.527 -0.005 0.000 0.298 352 F C 2.507 178.327 175.800 0.033 0.000 1.090 352 F CA 0.794 58.824 58.000 0.049 0.000 1.323 352 F CB -0.128 38.890 39.000 0.031 0.000 1.028 352 F HN 0.138 nan 8.300 nan 0.000 0.492 353 E N 0.057 120.371 120.200 0.189 0.000 2.077 353 E HA -0.188 4.157 4.350 -0.007 0.000 0.193 353 E C 2.412 179.034 176.600 0.036 0.000 0.989 353 E CA 1.079 57.532 56.400 0.089 0.000 0.800 353 E CB -0.331 29.400 29.700 0.052 0.000 0.746 353 E HN 0.348 nan 8.360 nan 0.000 0.452 354 A N 1.629 124.453 122.820 0.007 0.000 1.902 354 A HA -0.263 4.052 4.320 -0.007 0.000 0.217 354 A C 2.062 179.645 177.584 -0.001 0.000 1.181 354 A CA 1.770 53.795 52.037 -0.020 0.000 0.623 354 A CB -0.433 18.537 19.000 -0.051 0.000 0.818 354 A HN 0.097 nan 8.150 nan 0.000 0.443 355 K N -0.273 120.136 120.400 0.015 0.000 2.032 355 K HA -0.147 4.169 4.320 -0.007 0.000 0.209 355 K C 2.144 178.774 176.600 0.051 0.000 1.048 355 K CA 1.435 57.740 56.287 0.029 0.000 0.927 355 K CB -0.380 32.151 32.500 0.052 0.000 0.712 355 K HN 0.358 nan 8.250 nan 0.000 0.441 356 A N 0.860 123.725 122.820 0.074 0.000 1.940 356 A HA -0.123 4.193 4.320 -0.007 0.000 0.219 356 A C 2.296 179.893 177.584 0.021 0.000 1.176 356 A CA 1.954 54.025 52.037 0.056 0.000 0.631 356 A CB -0.761 18.273 19.000 0.055 0.000 0.814 356 A HN 0.523 nan 8.150 nan 0.000 0.446 357 A N -0.399 122.425 122.820 0.006 0.000 1.898 357 A HA 0.041 4.357 4.320 -0.007 0.000 0.216 357 A C 2.157 179.737 177.584 -0.007 0.000 1.181 357 A CA 1.346 53.377 52.037 -0.009 0.000 0.620 357 A CB -0.548 18.440 19.000 -0.021 0.000 0.819 357 A HN 0.456 nan 8.150 nan 0.000 0.442 358 L N -0.366 120.854 121.223 -0.004 0.000 2.017 358 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 358 L C 2.014 178.886 176.870 0.004 0.000 1.073 358 L CA 1.500 56.337 54.840 -0.005 0.000 0.745 358 L CB -0.649 41.404 42.059 -0.009 0.000 0.894 358 L HN 0.276 nan 8.230 nan 0.000 0.432 359 D N 0.171 120.580 120.400 0.015 0.000 2.221 359 D HA -0.148 4.488 4.640 -0.007 0.000 0.204 359 D C 1.877 178.187 176.300 0.017 0.000 0.982 359 D CA 1.395 55.408 54.000 0.021 0.000 0.857 359 D CB 0.018 40.840 40.800 0.037 0.000 0.934 359 D HN 0.337 nan 8.370 nan 0.000 0.475 360 A N -0.693 122.134 122.820 0.012 0.000 2.307 360 A HA 0.478 4.794 4.320 -0.007 0.000 0.218 360 A C 1.557 179.142 177.584 0.002 0.000 1.228 360 A CA 0.755 52.797 52.037 0.008 0.000 0.857 360 A CB -0.080 18.922 19.000 0.003 0.000 0.897 360 A HN 0.205 nan 8.150 nan 0.000 0.495 361 G N -1.628 107.172 108.800 -0.000 0.000 2.130 361 G HA2 0.135 4.091 3.960 -0.007 0.000 0.216 361 G HA3 0.135 4.091 3.960 -0.007 0.000 0.216 361 G C 0.368 175.263 174.900 -0.009 0.000 0.999 361 G CA 0.099 45.197 45.100 -0.004 0.000 0.686 361 G HN 1.580 nan 8.290 nan 0.000 0.515 362 A N 0.743 123.556 122.820 -0.012 0.000 2.520 362 A HA 0.613 4.929 4.320 -0.007 0.000 0.245 362 A C 1.194 178.766 177.584 -0.020 0.000 1.072 362 A CA 1.317 53.343 52.037 -0.017 0.000 0.761 362 A CB 0.085 19.072 19.000 -0.022 0.000 1.004 362 A HN 1.897 nan 8.150 nan 0.000 0.499 363 T N -0.066 114.475 114.554 -0.021 0.000 2.816 363 T HA 0.273 4.619 4.350 -0.007 0.000 0.282 363 T C 0.985 175.668 174.700 -0.028 0.000 0.993 363 T CA 0.328 62.415 62.100 -0.022 0.000 0.994 363 T CB 0.894 69.750 68.868 -0.020 0.000 1.025 363 T HN 0.735 nan 8.240 nan 0.000 0.529 364 E N 0.757 120.939 120.200 -0.030 0.000 2.086 364 E HA -0.233 4.113 4.350 -0.007 0.000 0.200 364 E C 2.323 178.900 176.600 -0.038 0.000 1.012 364 E CA 1.649 58.027 56.400 -0.037 0.000 0.812 364 E CB -0.687 28.991 29.700 -0.035 0.000 0.743 364 E HN 0.813 nan 8.360 nan 0.000 0.453 365 A N 0.576 123.377 122.820 -0.032 0.000 1.933 365 A HA -0.225 4.090 4.320 -0.007 0.000 0.218 365 A C 1.938 179.503 177.584 -0.032 0.000 1.175 365 A CA 1.719 53.738 52.037 -0.030 0.000 0.628 365 A CB -0.501 18.484 19.000 -0.024 0.000 0.814 365 A HN 0.345 nan 8.150 nan 0.000 0.444 366 E N -0.963 119.219 120.200 -0.030 0.000 2.106 366 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 366 E C 1.895 178.472 176.600 -0.038 0.000 0.984 366 E CA 1.167 57.548 56.400 -0.031 0.000 0.806 366 E CB -0.162 29.522 29.700 -0.027 0.000 0.750 366 E HN 0.461 nan 8.360 nan 0.000 0.458 367 M N 0.572 120.146 119.600 -0.043 0.000 2.388 367 M HA -0.046 4.429 4.480 -0.007 0.000 0.265 367 M C 2.027 178.288 176.300 -0.064 0.000 1.088 367 M CA 0.914 56.182 55.300 -0.053 0.000 1.134 367 M CB -0.472 32.096 32.600 -0.055 0.000 1.384 367 M HN -0.033 nan 8.290 nan 0.000 0.447 368 K N 0.881 121.245 120.400 -0.060 0.000 2.044 368 K HA -0.169 4.147 4.320 -0.007 0.000 0.210 368 K C -0.902 175.655 176.600 -0.073 0.000 1.049 368 K CA 1.637 57.882 56.287 -0.070 0.000 0.927 368 K CB -1.141 31.323 32.500 -0.059 0.000 0.713 368 K HN 0.148 nan 8.250 nan 0.000 0.443 369 P HA -0.090 nan 4.420 nan 0.000 0.217 369 P C 1.422 178.686 177.300 -0.060 0.000 1.150 369 P CA 1.150 64.221 63.100 -0.048 0.000 0.832 369 P CB 0.010 31.690 31.700 -0.033 0.000 0.787 370 I N -0.794 119.736 120.570 -0.067 0.000 2.179 370 I HA -0.286 3.880 4.170 -0.007 0.000 0.242 370 I C 2.497 178.546 176.117 -0.113 0.000 1.088 370 I CA 1.619 62.871 61.300 -0.080 0.000 1.357 370 I CB -0.679 37.276 38.000 -0.075 0.000 1.051 370 I HN -0.047 nan 8.210 nan 0.000 0.409 371 Q N 0.412 120.138 119.800 -0.123 0.000 2.084 371 Q HA -0.232 4.104 4.340 -0.007 0.000 0.202 371 Q C 1.842 177.718 176.000 -0.207 0.000 0.978 371 Q CA 1.659 57.366 55.803 -0.160 0.000 0.844 371 Q CB -0.146 28.502 28.738 -0.150 0.000 0.898 371 Q HN 0.453 nan 8.270 nan 0.000 0.426 372 D N 0.769 121.049 120.400 -0.199 0.000 2.106 372 D HA -0.174 4.462 4.640 -0.007 0.000 0.191 372 D C 1.442 177.551 176.300 -0.318 0.000 0.997 372 D CA 1.332 55.154 54.000 -0.298 0.000 0.834 372 D CB -0.308 40.403 40.800 -0.148 0.000 0.956 372 D HN 0.190 nan 8.370 nan 0.000 0.448 373 D N 0.054 120.379 120.400 -0.126 0.000 2.097 373 D HA -0.088 4.548 4.640 -0.007 0.000 0.195 373 D C 2.332 178.590 176.300 -0.069 0.000 0.989 373 D CA 0.447 54.424 54.000 -0.040 0.000 0.827 373 D CB -0.309 40.473 40.800 -0.030 0.000 0.966 373 D HN 0.275 nan 8.370 nan 0.000 0.456 374 I N 0.530 121.017 120.570 -0.139 0.000 2.179 374 I HA -0.230 3.936 4.170 -0.007 0.000 0.242 374 I C 2.629 178.672 176.117 -0.123 0.000 1.088 374 I CA 0.779 61.974 61.300 -0.175 0.000 1.357 374 I CB -0.217 37.613 38.000 -0.283 0.000 1.051 374 I HN -0.046 nan 8.210 nan 0.000 0.409 375 R N 0.669 121.059 120.500 -0.183 0.000 2.096 375 R HA -0.235 4.101 4.340 -0.007 0.000 0.240 375 R C 2.263 178.570 176.300 0.011 0.000 1.139 375 R CA 2.159 58.154 56.100 -0.175 0.000 0.952 375 R CB -0.447 29.644 30.300 -0.348 0.000 0.854 375 R HN 0.477 nan 8.270 nan 0.000 0.436 376 H N -0.760 118.349 119.070 0.065 0.000 2.363 376 H HA 0.031 4.580 4.556 -0.012 0.000 0.301 376 H C 2.137 177.572 175.328 0.179 0.000 1.074 376 H CA 0.839 56.975 56.048 0.146 0.000 1.354 376 H CB 0.024 29.842 29.762 0.094 0.000 1.397 376 H HN 0.440 nan 8.280 nan 0.000 0.516 377 A N 0.910 123.862 122.820 0.219 0.000 1.865 377 A HA -0.286 4.029 4.320 -0.007 0.000 0.217 377 A C 2.197 179.910 177.584 0.214 0.000 1.191 377 A CA 2.007 54.139 52.037 0.158 0.000 0.623 377 A CB -0.658 18.375 19.000 0.055 0.000 0.826 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 Q N -1.557 118.370 119.800 0.211 0.000 2.172 378 Q HA -0.157 4.179 4.340 -0.007 0.000 0.200 378 Q C 1.976 178.263 176.000 0.480 0.000 0.964 378 Q CA 1.197 57.206 55.803 0.344 0.000 0.855 378 Q CB -0.272 28.632 28.738 0.276 0.000 0.918 378 Q HN 0.868 nan 8.270 nan 0.000 0.444 379 W N 1.308 122.733 121.300 0.208 0.000 2.335 379 W HA -0.246 4.421 4.660 0.011 0.000 0.311 379 W C 1.506 178.122 176.519 0.162 0.000 1.213 379 W CA 1.472 58.917 57.345 0.166 0.000 1.274 379 W CB -0.038 29.509 29.460 0.146 0.000 1.148 379 W HN 0.142 nan 8.180 nan 0.000 0.498 380 R N -0.794 119.733 120.500 0.044 0.000 2.075 380 R HA -0.208 4.127 4.340 -0.007 0.000 0.232 380 R C 2.048 178.304 176.300 -0.073 0.000 1.126 380 R CA 2.215 58.258 56.100 -0.095 0.000 0.963 380 R CB -1.315 29.033 30.300 0.081 0.000 0.858 380 R HN 0.326 nan 8.270 nan 0.000 0.435 381 W N 2.315 123.567 121.300 -0.080 0.000 2.354 381 W HA -0.210 4.444 4.660 -0.010 0.000 0.315 381 W C 1.706 178.174 176.519 -0.085 0.000 1.206 381 W CA 1.698 59.008 57.345 -0.058 0.000 1.290 381 W CB -0.462 28.988 29.460 -0.016 0.000 1.152 381 W HN -0.006 nan 8.180 nan 0.000 0.489 382 D N 0.324 120.482 120.400 -0.403 0.000 2.117 382 D HA -0.206 4.430 4.640 -0.007 0.000 0.197 382 D C 2.144 178.051 176.300 -0.655 0.000 0.987 382 D CA 1.639 55.155 54.000 -0.806 0.000 0.829 382 D CB -0.557 40.127 40.800 -0.193 0.000 0.961 382 D HN 0.221 nan 8.370 nan 0.000 0.460 383 L N 0.354 121.169 121.223 -0.680 0.000 2.131 383 L HA 0.007 4.343 4.340 -0.007 0.000 0.210 383 L C 2.160 178.794 176.870 -0.393 0.000 1.092 383 L CA 1.640 56.103 54.840 -0.628 0.000 0.759 383 L CB -0.627 40.889 42.059 -0.906 0.000 0.903 383 L HN 0.032 nan 8.230 nan 0.000 0.435 384 A N -0.274 122.323 122.820 -0.372 0.000 1.930 384 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 384 A C 1.823 179.277 177.584 -0.216 0.000 1.175 384 A CA 1.887 53.786 52.037 -0.230 0.000 0.627 384 A CB -0.627 18.280 19.000 -0.156 0.000 0.815 384 A HN 0.561 nan 8.150 nan 0.000 0.443 385 I N -4.647 115.704 120.570 -0.364 0.000 4.240 385 I HA 0.525 4.691 4.170 -0.007 0.000 0.331 385 I C 1.669 177.616 176.117 -0.283 0.000 1.381 385 I CA 0.043 61.171 61.300 -0.286 0.000 1.136 385 I CB -0.343 37.487 38.000 -0.283 0.000 1.137 385 I HN 0.014 nan 8.210 nan 0.000 0.411 386 A N 0.387 123.012 122.820 -0.324 0.000 2.070 386 A HA 0.022 4.338 4.320 -0.007 0.000 0.220 386 A C 1.619 179.101 177.584 -0.170 0.000 1.159 386 A CA 1.191 53.079 52.037 -0.247 0.000 0.656 386 A CB -0.620 18.214 19.000 -0.276 0.000 0.800 386 A HN 0.441 nan 8.150 nan 0.000 0.453 387 S N -0.967 114.678 115.700 -0.092 0.000 2.452 387 S HA 0.356 4.822 4.470 -0.007 0.000 0.284 387 S C 0.502 175.096 174.600 -0.011 0.000 1.171 387 S CA -0.519 57.704 58.200 0.039 0.000 1.064 387 S CB 0.050 63.347 63.200 0.161 0.000 0.967 387 S HN 0.536 nan 8.310 nan 0.000 0.484 388 H N 3.068 122.267 119.070 0.216 0.000 2.559 388 H HA 0.135 4.687 4.556 -0.006 0.000 0.273 388 H C 1.854 177.291 175.328 0.180 0.000 1.000 388 H CA 0.967 57.137 56.048 0.203 0.000 1.195 388 H CB 0.275 30.150 29.762 0.190 0.000 1.368 388 H HN 0.673 nan 8.280 nan 0.000 0.592 389 G N -0.370 108.513 108.800 0.139 0.000 3.233 389 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.234 389 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.234 389 G C 1.326 175.958 174.900 -0.447 0.000 1.137 389 G CA -0.141 44.786 45.100 -0.288 0.000 0.763 389 G HN 0.277 nan 8.290 nan 0.000 0.549 390 I N 1.880 122.421 120.570 -0.048 0.000 2.264 390 I HA -0.215 3.950 4.170 -0.007 0.000 0.248 390 I C 2.520 178.621 176.117 -0.025 0.000 1.111 390 I CA 1.778 63.089 61.300 0.019 0.000 1.382 390 I CB -0.231 37.810 38.000 0.068 0.000 1.060 390 I HN 0.536 nan 8.210 nan 0.000 0.418 391 H N -2.073 116.996 119.070 -0.002 0.000 2.521 391 H HA -0.048 4.504 4.556 -0.007 0.000 0.286 391 H C 1.826 177.168 175.328 0.024 0.000 1.034 391 H CA 1.419 57.479 56.048 0.020 0.000 1.278 391 H CB -0.502 29.279 29.762 0.031 0.000 1.386 391 H HN 0.433 nan 8.280 nan 0.000 0.567 392 M N 0.127 119.422 119.600 -0.509 0.000 2.718 392 M HA 0.125 4.600 4.480 -0.007 0.000 0.259 392 M C 1.545 177.815 176.300 -0.050 0.000 1.240 392 M CA 1.423 56.552 55.300 -0.286 0.000 1.210 392 M CB -0.099 32.226 32.600 -0.459 0.000 1.281 392 M HN 0.313 nan 8.290 nan 0.000 0.515 393 H N -0.219 118.852 119.070 0.001 0.000 2.395 393 H HA 0.368 4.920 4.556 -0.007 0.000 0.299 393 H C 0.215 175.597 175.328 0.091 0.000 1.070 393 H CA 0.645 56.755 56.048 0.104 0.000 1.356 393 H CB 0.144 29.991 29.762 0.141 0.000 1.401 393 H HN 0.458 nan 8.280 nan 0.000 0.524 394 A N 0.004 122.919 122.820 0.158 0.000 3.411 394 A HA 0.156 4.472 4.320 -0.007 0.000 0.238 394 A C -2.061 175.557 177.584 0.057 0.000 1.140 394 A CA -0.801 51.286 52.037 0.083 0.000 0.980 394 A CB 0.281 19.314 19.000 0.056 0.000 1.371 394 A HN 0.015 nan 8.150 nan 0.000 0.700 395 P HA -0.239 nan 4.420 nan 0.000 0.215 395 P C 1.368 178.696 177.300 0.046 0.000 1.153 395 P CA 1.884 65.024 63.100 0.067 0.000 0.853 395 P CB 0.198 31.946 31.700 0.080 0.000 0.788 396 E N 1.002 121.220 120.200 0.030 0.000 2.150 396 E HA -0.224 4.121 4.350 -0.007 0.000 0.193 396 E C 1.926 178.532 176.600 0.010 0.000 0.985 396 E CA 1.389 57.799 56.400 0.017 0.000 0.814 396 E CB -0.736 28.967 29.700 0.005 0.000 0.752 396 E HN 0.179 nan 8.360 nan 0.000 0.466 397 E N 1.249 121.453 120.200 0.006 0.000 2.072 397 E HA -0.039 4.307 4.350 -0.007 0.000 0.190 397 E C 2.179 178.778 176.600 -0.000 0.000 0.982 397 E CA 1.713 58.111 56.400 -0.004 0.000 0.803 397 E CB -0.833 28.859 29.700 -0.013 0.000 0.755 397 E HN 0.342 nan 8.360 nan 0.000 0.453 398 G N 0.837 109.644 108.800 0.011 0.000 2.440 398 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.218 398 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.218 398 G C 1.612 176.522 174.900 0.017 0.000 1.154 398 G CA 1.068 46.173 45.100 0.008 0.000 0.767 398 G HN 0.307 nan 8.290 nan 0.000 0.552 399 L N -0.338 120.902 121.223 0.027 0.000 2.056 399 L HA -0.007 4.329 4.340 -0.007 0.000 0.207 399 L C 2.928 179.813 176.870 0.025 0.000 1.078 399 L CA 1.247 56.106 54.840 0.031 0.000 0.749 399 L CB -0.387 41.691 42.059 0.032 0.000 0.901 399 L HN 0.175 nan 8.230 nan 0.000 0.433 400 R N 0.336 120.845 120.500 0.015 0.000 2.080 400 R HA -0.206 4.129 4.340 -0.007 0.000 0.236 400 R C 2.356 178.664 176.300 0.014 0.000 1.137 400 R CA 1.839 57.946 56.100 0.012 0.000 0.943 400 R CB -0.225 30.077 30.300 0.004 0.000 0.846 400 R HN 0.254 nan 8.270 nan 0.000 0.431 401 M N 0.531 120.133 119.600 0.004 0.000 2.080 401 M HA -0.224 4.252 4.480 -0.007 0.000 0.260 401 M C 2.335 178.650 176.300 0.024 0.000 1.068 401 M CA 1.743 57.040 55.300 -0.004 0.000 1.109 401 M CB -0.363 32.210 32.600 -0.046 0.000 1.342 401 M HN 0.196 nan 8.290 nan 0.000 0.405 402 L N -0.369 120.877 121.223 0.039 0.000 2.042 402 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 402 L C 2.718 179.631 176.870 0.071 0.000 1.076 402 L CA 1.380 56.269 54.840 0.082 0.000 0.749 402 L CB -1.304 40.810 42.059 0.092 0.000 0.893 402 L HN 0.457 nan 8.230 nan 0.000 0.432 403 G N -0.334 108.495 108.800 0.048 0.000 2.418 403 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.217 403 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.217 403 G C 1.703 176.627 174.900 0.040 0.000 1.158 403 G CA 1.344 46.468 45.100 0.039 0.000 0.771 403 G HN 0.462 nan 8.290 nan 0.000 0.545 404 T N -0.633 113.946 114.554 0.040 0.000 2.833 404 T HA 0.167 4.513 4.350 -0.007 0.000 0.269 404 T C 2.538 177.277 174.700 0.064 0.000 1.054 404 T CA 1.758 63.885 62.100 0.045 0.000 1.135 404 T CB -0.347 68.545 68.868 0.040 0.000 0.869 404 T HN 0.345 nan 8.240 nan 0.000 0.466 405 A N 1.558 124.426 122.820 0.080 0.000 1.877 405 A HA 0.076 4.391 4.320 -0.007 0.000 0.216 405 A C 2.408 180.036 177.584 0.075 0.000 1.186 405 A CA 1.997 54.098 52.037 0.107 0.000 0.620 405 A CB -0.894 18.200 19.000 0.157 0.000 0.822 405 A HN 0.489 nan 8.150 nan 0.000 0.443 406 M N 0.275 119.911 119.600 0.060 0.000 2.108 406 M HA -0.168 4.308 4.480 -0.007 0.000 0.261 406 M C 1.576 177.891 176.300 0.025 0.000 1.066 406 M CA 2.339 57.659 55.300 0.035 0.000 1.107 406 M CB -0.616 32.004 32.600 0.032 0.000 1.356 406 M HN 0.516 nan 8.290 nan 0.000 0.406 407 D N -0.383 120.036 120.400 0.031 0.000 2.106 407 D HA -0.200 4.436 4.640 -0.007 0.000 0.191 407 D C 1.710 178.026 176.300 0.027 0.000 0.997 407 D CA 1.508 55.523 54.000 0.025 0.000 0.834 407 D CB 0.053 40.869 40.800 0.027 0.000 0.956 407 D HN 0.154 nan 8.370 nan 0.000 0.448 408 K N 0.165 120.591 120.400 0.043 0.000 2.155 408 K HA 0.093 4.409 4.320 -0.007 0.000 0.203 408 K C 2.025 178.635 176.600 0.017 0.000 1.052 408 K CA 0.914 57.230 56.287 0.049 0.000 0.948 408 K CB -0.682 31.878 32.500 0.100 0.000 0.728 408 K HN 0.239 nan 8.250 nan 0.000 0.448 409 A N 1.474 124.298 122.820 0.007 0.000 1.902 409 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 409 A C 2.409 179.978 177.584 -0.026 0.000 1.181 409 A CA 2.065 54.087 52.037 -0.026 0.000 0.623 409 A CB -0.623 18.358 19.000 -0.032 0.000 0.818 409 A HN 0.272 nan 8.150 nan 0.000 0.443 410 A N 0.134 122.946 122.820 -0.013 0.000 1.883 410 A HA -0.219 4.096 4.320 -0.007 0.000 0.217 410 A C 1.798 179.371 177.584 -0.018 0.000 1.186 410 A CA 2.085 54.112 52.037 -0.016 0.000 0.624 410 A CB -0.734 18.261 19.000 -0.008 0.000 0.822 410 A HN 0.452 nan 8.150 nan 0.000 0.444 411 D N -0.053 120.341 120.400 -0.010 0.000 2.104 411 D HA -0.076 4.560 4.640 -0.007 0.000 0.194 411 D C 2.274 178.560 176.300 -0.024 0.000 0.994 411 D CA 1.694 55.688 54.000 -0.011 0.000 0.830 411 D CB -0.488 40.314 40.800 0.004 0.000 0.959 411 D HN 0.417 nan 8.370 nan 0.000 0.452 412 A N 0.789 123.589 122.820 -0.034 0.000 1.883 412 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 412 A C 2.182 179.733 177.584 -0.055 0.000 1.186 412 A CA 1.587 53.590 52.037 -0.056 0.000 0.624 412 A CB -0.456 18.492 19.000 -0.086 0.000 0.822 412 A HN 0.137 nan 8.150 nan 0.000 0.444 413 R N -1.233 119.238 120.500 -0.049 0.000 2.090 413 R HA -0.052 4.284 4.340 -0.007 0.000 0.228 413 R C 2.261 178.535 176.300 -0.043 0.000 1.110 413 R CA 1.617 57.689 56.100 -0.046 0.000 0.973 413 R CB -0.597 29.676 30.300 -0.044 0.000 0.869 413 R HN 0.561 nan 8.270 nan 0.000 0.440 414 T N 1.163 115.694 114.554 -0.037 0.000 2.737 414 T HA -0.103 4.243 4.350 -0.007 0.000 0.265 414 T C 1.669 176.349 174.700 -0.033 0.000 1.038 414 T CA 1.110 63.190 62.100 -0.034 0.000 1.144 414 T CB -0.032 68.820 68.868 -0.027 0.000 0.866 414 T HN 0.228 nan 8.240 nan 0.000 0.434 415 K N 0.664 121.044 120.400 -0.033 0.000 2.074 415 K HA -0.042 4.274 4.320 -0.007 0.000 0.209 415 K C 2.268 178.845 176.600 -0.038 0.000 1.048 415 K CA 1.139 57.406 56.287 -0.033 0.000 0.926 415 K CB -0.426 32.053 32.500 -0.034 0.000 0.713 415 K HN 0.265 nan 8.250 nan 0.000 0.444 416 L N 0.328 121.526 121.223 -0.042 0.000 2.017 416 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 416 L C 2.562 179.405 176.870 -0.045 0.000 1.073 416 L CA 1.228 56.042 54.840 -0.044 0.000 0.745 416 L CB -0.522 41.510 42.059 -0.044 0.000 0.894 416 L HN 0.223 nan 8.230 nan 0.000 0.432 417 A N 0.023 122.815 122.820 -0.047 0.000 1.883 417 A HA -0.245 4.071 4.320 -0.007 0.000 0.217 417 A C 2.372 179.928 177.584 -0.047 0.000 1.186 417 A CA 1.774 53.780 52.037 -0.052 0.000 0.624 417 A CB -0.536 18.434 19.000 -0.049 0.000 0.822 417 A HN 0.341 nan 8.150 nan 0.000 0.444 418 R N -1.281 119.196 120.500 -0.038 0.000 2.073 418 R HA -0.120 4.216 4.340 -0.007 0.000 0.234 418 R C 2.180 178.461 176.300 -0.033 0.000 1.134 418 R CA 1.457 57.538 56.100 -0.032 0.000 0.952 418 R CB -0.699 29.584 30.300 -0.027 0.000 0.850 418 R HN 0.500 nan 8.270 nan 0.000 0.433 419 L N 1.421 122.624 121.223 -0.034 0.000 2.012 419 L HA -0.161 4.175 4.340 -0.007 0.000 0.210 419 L C 2.062 178.910 176.870 -0.036 0.000 1.073 419 L CA 1.641 56.462 54.840 -0.033 0.000 0.748 419 L CB -0.527 41.512 42.059 -0.033 0.000 0.891 419 L HN 0.129 nan 8.230 nan 0.000 0.431 420 L N -0.502 120.693 121.223 -0.045 0.000 2.042 420 L HA -0.248 4.088 4.340 -0.007 0.000 0.210 420 L C 2.690 179.527 176.870 -0.055 0.000 1.076 420 L CA 1.376 56.181 54.840 -0.058 0.000 0.749 420 L CB -0.966 41.041 42.059 -0.085 0.000 0.893 420 L HN 0.424 nan 8.230 nan 0.000 0.432 421 A N 0.038 122.829 122.820 -0.050 0.000 1.908 421 A HA -0.256 4.059 4.320 -0.007 0.000 0.218 421 A C 2.416 179.984 177.584 -0.026 0.000 1.181 421 A CA 2.360 54.374 52.037 -0.038 0.000 0.627 421 A CB -1.100 17.881 19.000 -0.032 0.000 0.818 421 A HN 0.549 nan 8.150 nan 0.000 0.445 422 T N -2.717 111.822 114.554 -0.024 0.000 3.007 422 T HA -0.043 4.303 4.350 -0.007 0.000 0.270 422 T C 1.256 175.947 174.700 -0.015 0.000 1.107 422 T CA 1.367 63.456 62.100 -0.018 0.000 1.118 422 T CB -0.158 68.699 68.868 -0.018 0.000 0.889 422 T HN 0.351 nan 8.240 nan 0.000 0.506 423 K N 0.848 121.237 120.400 -0.018 0.000 2.387 423 K HA 0.350 4.666 4.320 -0.007 0.000 0.198 423 K C 1.506 178.102 176.600 -0.007 0.000 1.022 423 K CA 0.502 56.782 56.287 -0.012 0.000 1.128 423 K CB 0.243 32.734 32.500 -0.014 0.000 0.853 423 K HN 0.561 nan 8.250 nan 0.000 0.523 424 G N 1.828 110.623 108.800 -0.008 0.000 2.141 424 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.242 424 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.242 424 G C 0.003 174.907 174.900 0.007 0.000 0.982 424 G CA -0.238 44.864 45.100 0.003 0.000 0.662 424 G HN 0.296 nan 8.290 nan 0.000 0.527 425 I N 1.652 122.206 120.570 -0.027 0.000 2.330 425 I HA 0.463 4.629 4.170 -0.007 0.000 0.289 425 I C 1.223 177.270 176.117 -0.116 0.000 1.001 425 I CA 0.130 61.379 61.300 -0.083 0.000 1.193 425 I CB 1.822 39.724 38.000 -0.163 0.000 1.345 425 I HN 0.204 nan 8.210 nan 0.000 0.461 426 T N 0.455 114.965 114.554 -0.073 0.000 3.111 426 T HA 0.159 4.505 4.350 -0.007 0.000 0.284 426 T C 0.426 175.113 174.700 -0.021 0.000 0.983 426 T CA -0.269 61.804 62.100 -0.046 0.000 0.900 426 T CB -0.289 68.581 68.868 0.003 0.000 1.132 426 T HN 0.584 nan 8.240 nan 0.000 0.531 427 H N 0.195 119.259 119.070 -0.009 0.000 2.496 427 H HA 0.538 5.090 4.556 -0.006 0.000 0.342 427 H C -0.366 174.955 175.328 -0.013 0.000 1.170 427 H CA -0.623 55.419 56.048 -0.012 0.000 1.274 427 H CB 1.246 31.003 29.762 -0.009 0.000 1.538 427 H HN 0.306 nan 8.280 nan 0.000 0.542 428 E N 1.729 121.990 120.200 0.101 0.000 2.415 428 E HA 0.031 4.377 4.350 -0.007 0.000 0.263 428 E C -0.076 176.592 176.600 0.115 0.000 0.995 428 E CA -0.621 55.803 56.400 0.041 0.000 0.915 428 E CB 0.414 30.128 29.700 0.023 0.000 0.951 428 E HN 0.348 nan 8.360 nan 0.000 0.449 429 I N 4.892 125.486 120.570 0.041 0.000 2.517 429 I HA -0.005 4.160 4.170 -0.007 0.000 0.285 429 I C 0.562 176.739 176.117 0.099 0.000 1.106 429 I CA 0.122 61.473 61.300 0.085 0.000 1.402 429 I CB 0.569 38.608 38.000 0.064 0.000 1.399 429 I HN 0.579 nan 8.210 nan 0.000 0.535 430 Q N 6.116 125.964 119.800 0.080 0.000 2.293 430 Q HA 0.445 4.781 4.340 -0.007 0.000 0.251 430 Q C -0.116 175.823 176.000 -0.102 0.000 0.930 430 Q CA -0.385 55.424 55.803 0.010 0.000 0.893 430 Q CB 2.248 30.985 28.738 -0.002 0.000 1.215 430 Q HN 0.650 nan 8.270 nan 0.000 0.425 431 I N -0.430 120.027 120.570 -0.188 0.000 2.525 431 I HA 0.605 4.770 4.170 -0.007 0.000 0.301 431 I C -2.081 173.779 176.117 -0.429 0.000 0.992 431 I CA -2.331 58.668 61.300 -0.503 0.000 1.162 431 I CB 1.259 38.933 38.000 -0.543 0.000 1.332 431 I HN 0.332 nan 8.210 nan 0.000 0.458 432 P HA 0.064 nan 4.420 nan 0.000 0.272 432 P C -0.832 176.346 177.300 -0.203 0.000 1.240 432 P CA -0.153 62.773 63.100 -0.291 0.000 0.791 432 P CB 0.395 31.955 31.700 -0.233 0.000 0.978 433 D N 0.977 121.309 120.400 -0.113 0.000 2.389 433 D HA 0.012 4.648 4.640 -0.007 0.000 0.263 433 D C 0.505 176.773 176.300 -0.053 0.000 1.255 433 D CA 0.047 54.003 54.000 -0.073 0.000 0.914 433 D CB -0.369 40.404 40.800 -0.046 0.000 1.116 433 D HN 0.333 nan 8.370 nan 0.000 0.502 434 I N 0.840 121.379 120.570 -0.052 0.000 3.569 434 I HA 0.171 4.337 4.170 -0.007 0.000 0.334 434 I C 1.190 177.298 176.117 -0.015 0.000 1.570 434 I CA -0.526 60.761 61.300 -0.020 0.000 1.082 434 I CB 0.242 38.237 38.000 -0.008 0.000 1.323 434 I HN 0.139 nan 8.210 nan 0.000 0.489 435 S N 0.066 115.756 115.700 -0.017 0.000 2.447 435 S HA -0.009 4.457 4.470 -0.007 0.000 0.233 435 S C 1.090 175.690 174.600 0.000 0.000 1.006 435 S CA 0.857 59.050 58.200 -0.011 0.000 0.957 435 S CB -0.792 62.400 63.200 -0.012 0.000 0.773 435 S HN 0.720 nan 8.310 nan 0.000 0.507 436 T N -2.286 112.272 114.554 0.006 0.000 2.901 436 T HA 0.487 4.833 4.350 -0.007 0.000 0.293 436 T C 0.379 175.094 174.700 0.024 0.000 1.084 436 T CA -0.922 61.186 62.100 0.014 0.000 1.008 436 T CB 2.065 70.940 68.868 0.012 0.000 1.170 436 T HN 0.015 nan 8.240 nan 0.000 0.509 437 K N 0.448 120.868 120.400 0.033 0.000 2.044 437 K HA -0.233 4.083 4.320 -0.007 0.000 0.210 437 K C 1.645 178.269 176.600 0.040 0.000 1.049 437 K CA 2.226 58.540 56.287 0.046 0.000 0.927 437 K CB -0.265 32.267 32.500 0.053 0.000 0.713 437 K HN 0.683 nan 8.250 nan 0.000 0.443 438 E N 0.718 120.936 120.200 0.030 0.000 2.051 438 E HA -0.140 4.206 4.350 -0.007 0.000 0.192 438 E C 2.019 178.634 176.600 0.025 0.000 0.991 438 E CA 1.271 57.686 56.400 0.025 0.000 0.799 438 E CB 0.034 29.745 29.700 0.018 0.000 0.748 438 E HN 0.207 nan 8.360 nan 0.000 0.449 439 K N 0.144 120.557 120.400 0.021 0.000 2.057 439 K HA -0.004 4.312 4.320 -0.007 0.000 0.207 439 K C 2.116 178.734 176.600 0.030 0.000 1.049 439 K CA 1.155 57.453 56.287 0.018 0.000 0.931 439 K CB -0.340 32.164 32.500 0.007 0.000 0.714 439 K HN 0.157 nan 8.250 nan 0.000 0.440 440 A N 1.506 124.348 122.820 0.037 0.000 1.933 440 A HA -0.194 4.122 4.320 -0.007 0.000 0.218 440 A C 2.147 179.770 177.584 0.066 0.000 1.175 440 A CA 1.320 53.392 52.037 0.058 0.000 0.628 440 A CB -0.385 18.647 19.000 0.054 0.000 0.814 440 A HN 0.364 nan 8.150 nan 0.000 0.444 441 Q N -0.719 119.114 119.800 0.054 0.000 2.119 441 Q HA -0.207 4.129 4.340 -0.007 0.000 0.201 441 Q C 2.303 178.331 176.000 0.046 0.000 0.972 441 Q CA 1.545 57.379 55.803 0.051 0.000 0.847 441 Q CB -0.196 28.568 28.738 0.044 0.000 0.903 441 Q HN 0.776 nan 8.270 nan 0.000 0.433 442 Q N 0.312 120.136 119.800 0.040 0.000 2.045 442 Q HA -0.202 4.134 4.340 -0.007 0.000 0.206 442 Q C 2.151 178.181 176.000 0.049 0.000 0.991 442 Q CA 1.579 57.404 55.803 0.037 0.000 0.851 442 Q CB -0.302 28.453 28.738 0.028 0.000 0.911 442 Q HN 0.393 nan 8.270 nan 0.000 0.418 443 A N 1.272 124.131 122.820 0.065 0.000 1.972 443 A HA -0.158 4.158 4.320 -0.007 0.000 0.219 443 A C 1.992 179.649 177.584 0.121 0.000 1.169 443 A CA 1.496 53.592 52.037 0.098 0.000 0.635 443 A CB -0.771 18.306 19.000 0.128 0.000 0.810 443 A HN 0.572 nan 8.150 nan 0.000 0.446 444 I N -4.824 115.803 120.570 0.095 0.000 3.812 444 I HA 0.504 4.669 4.170 -0.007 0.000 0.320 444 I C 1.095 177.242 176.117 0.051 0.000 1.276 444 I CA 0.578 61.920 61.300 0.070 0.000 1.164 444 I CB -0.072 37.956 38.000 0.046 0.000 1.009 444 I HN 0.330 nan 8.210 nan 0.000 0.431 445 G N 1.779 110.609 108.800 0.049 0.000 2.132 445 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.234 445 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.234 445 G C -0.030 174.887 174.900 0.028 0.000 0.989 445 G CA -0.079 45.044 45.100 0.037 0.000 0.676 445 G HN 0.384 nan 8.290 nan 0.000 0.522 446 L N 0.850 122.090 121.223 0.028 0.000 2.367 446 L HA 0.311 4.647 4.340 -0.007 0.000 0.275 446 L C 0.677 177.556 176.870 0.015 0.000 1.129 446 L CA -0.741 54.110 54.840 0.018 0.000 0.839 446 L CB 0.830 42.900 42.059 0.018 0.000 1.133 446 L HN 0.145 nan 8.230 nan 0.000 0.453 447 N N 4.123 122.828 118.700 0.008 0.000 2.663 447 N HA 0.088 4.823 4.740 -0.007 0.000 0.250 447 N C 0.673 176.185 175.510 0.003 0.000 1.129 447 N CA -0.227 52.827 53.050 0.007 0.000 0.995 447 N CB 0.751 39.241 38.487 0.005 0.000 1.324 447 N HN 0.561 nan 8.380 nan 0.000 0.512 448 M N 0.975 120.578 119.600 0.005 0.000 2.254 448 M HA -0.066 4.410 4.480 -0.007 0.000 0.265 448 M C 1.652 177.952 176.300 0.000 0.000 1.066 448 M CA 0.934 56.235 55.300 0.002 0.000 1.123 448 M CB -0.639 31.965 32.600 0.008 0.000 1.388 448 M HN 0.550 nan 8.290 nan 0.000 0.425 449 E N 0.357 120.559 120.200 0.003 0.000 2.051 449 E HA -0.242 4.104 4.350 -0.007 0.000 0.192 449 E C 2.095 178.697 176.600 0.002 0.000 0.991 449 E CA 1.469 57.871 56.400 0.004 0.000 0.799 449 E CB 0.002 29.706 29.700 0.005 0.000 0.748 449 E HN 0.540 nan 8.360 nan 0.000 0.449 450 Q N 0.271 120.072 119.800 0.002 0.000 2.050 450 Q HA -0.185 4.151 4.340 -0.007 0.000 0.202 450 Q C 2.235 178.232 176.000 -0.004 0.000 0.980 450 Q CA 1.685 57.488 55.803 0.001 0.000 0.840 450 Q CB -0.123 28.616 28.738 0.001 0.000 0.898 450 Q HN 0.381 nan 8.270 nan 0.000 0.424 451 I N 0.712 121.275 120.570 -0.011 0.000 2.163 451 I HA -0.315 3.851 4.170 -0.007 0.000 0.243 451 I C 2.387 178.491 176.117 -0.022 0.000 1.085 451 I CA 1.461 62.747 61.300 -0.024 0.000 1.347 451 I CB -0.197 37.784 38.000 -0.033 0.000 1.044 451 I HN 0.166 nan 8.210 nan 0.000 0.408 452 K N 0.692 121.085 120.400 -0.012 0.000 2.057 452 K HA -0.082 4.234 4.320 -0.007 0.000 0.206 452 K C 2.293 178.897 176.600 0.007 0.000 1.050 452 K CA 1.345 57.630 56.287 -0.004 0.000 0.935 452 K CB -0.243 32.256 32.500 -0.001 0.000 0.715 452 K HN 0.300 nan 8.250 nan 0.000 0.439 453 A N 1.831 124.656 122.820 0.008 0.000 1.877 453 A HA -0.220 4.096 4.320 -0.007 0.000 0.216 453 A C 1.914 179.512 177.584 0.024 0.000 1.186 453 A CA 1.567 53.613 52.037 0.015 0.000 0.620 453 A CB -0.423 18.584 19.000 0.012 0.000 0.822 453 A HN 0.295 nan 8.150 nan 0.000 0.443 454 E N -0.621 119.590 120.200 0.018 0.000 2.085 454 E HA -0.238 4.108 4.350 -0.007 0.000 0.194 454 E C 2.096 178.729 176.600 0.054 0.000 0.994 454 E CA 1.526 57.943 56.400 0.028 0.000 0.801 454 E CB -0.114 29.589 29.700 0.006 0.000 0.743 454 E HN 0.516 nan 8.360 nan 0.000 0.453 455 K N 0.817 121.236 120.400 0.031 0.000 2.057 455 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 455 K C 2.205 178.884 176.600 0.133 0.000 1.049 455 K CA 1.212 57.538 56.287 0.064 0.000 0.931 455 K CB 0.038 32.542 32.500 0.007 0.000 0.714 455 K HN -0.042 nan 8.250 nan 0.000 0.440 456 Q N 0.657 120.502 119.800 0.076 0.000 2.096 456 Q HA -0.203 4.133 4.340 -0.007 0.000 0.204 456 Q C 1.807 177.843 176.000 0.060 0.000 0.982 456 Q CA 1.977 57.818 55.803 0.062 0.000 0.850 456 Q CB -0.513 28.245 28.738 0.034 0.000 0.901 456 Q HN 0.500 nan 8.270 nan 0.000 0.422 457 D N -0.221 120.218 120.400 0.064 0.000 2.104 457 D HA -0.184 4.452 4.640 -0.007 0.000 0.194 457 D C 1.748 178.079 176.300 0.053 0.000 0.994 457 D CA 1.022 55.051 54.000 0.048 0.000 0.830 457 D CB -0.347 40.483 40.800 0.050 0.000 0.959 457 D HN 0.207 nan 8.370 nan 0.000 0.452 458 F N 0.799 120.720 119.950 -0.048 0.000 2.069 458 F HA -0.112 4.412 4.527 -0.006 0.000 0.298 458 F C 2.144 177.876 175.800 -0.112 0.000 1.113 458 F CA 1.519 59.470 58.000 -0.082 0.000 1.214 458 F CB -0.363 38.606 39.000 -0.052 0.000 0.978 458 F HN -0.003 nan 8.300 nan 0.000 0.474 459 I N 0.452 121.021 120.570 -0.002 0.000 2.208 459 I HA -0.325 3.840 4.170 -0.007 0.000 0.245 459 I C 2.328 178.336 176.117 -0.183 0.000 1.097 459 I CA 1.646 62.880 61.300 -0.110 0.000 1.363 459 I CB -0.514 37.528 38.000 0.071 0.000 1.051 459 I HN 0.162 nan 8.210 nan 0.000 0.413 460 K N -0.193 120.139 120.400 -0.113 0.000 2.155 460 K HA -0.099 4.217 4.320 -0.007 0.000 0.203 460 K C 2.071 178.589 176.600 -0.137 0.000 1.052 460 K CA 1.886 58.117 56.287 -0.094 0.000 0.948 460 K CB -0.037 32.436 32.500 -0.046 0.000 0.728 460 K HN 0.506 nan 8.250 nan 0.000 0.448 461 T N -2.914 111.524 114.554 -0.192 0.000 3.056 461 T HA 0.067 4.413 4.350 -0.007 0.000 0.241 461 T C 2.000 176.518 174.700 -0.304 0.000 1.006 461 T CA 0.043 62.030 62.100 -0.188 0.000 1.115 461 T CB -0.137 68.661 68.868 -0.117 0.000 0.939 461 T HN -0.143 nan 8.240 nan 0.000 0.462 462 V N 2.175 121.763 119.914 -0.543 0.000 2.379 462 V HA 0.033 4.149 4.120 -0.007 0.000 0.243 462 V C 2.724 178.253 176.094 -0.942 0.000 1.035 462 V CA 0.781 62.596 62.300 -0.809 0.000 1.035 462 V CB -0.545 30.568 31.823 -1.183 0.000 0.673 462 V HN 0.358 nan 8.190 nan 0.000 0.457 463 I N 0.594 120.603 120.570 -0.936 0.000 2.113 463 I HA -0.174 3.991 4.170 -0.007 0.000 0.242 463 I C 0.141 176.144 176.117 -0.190 0.000 1.064 463 I CA 2.000 62.989 61.300 -0.517 0.000 1.320 463 I CB -2.881 34.950 38.000 -0.281 0.000 1.028 463 I HN 0.328 nan 8.210 nan 0.000 0.406 464 P HA -0.175 nan 4.420 nan 0.000 0.216 464 P C 1.808 179.090 177.300 -0.030 0.000 1.150 464 P CA 1.515 64.574 63.100 -0.068 0.000 0.843 464 P CB -0.100 31.554 31.700 -0.077 0.000 0.787 465 Q N -2.164 117.594 119.800 -0.070 0.000 2.079 465 Q HA -0.159 4.176 4.340 -0.007 0.000 0.200 465 Q C 2.038 178.126 176.000 0.148 0.000 0.974 465 Q CA 1.130 56.938 55.803 0.008 0.000 0.840 465 Q CB -0.505 28.217 28.738 -0.027 0.000 0.898 465 Q HN 0.286 nan 8.270 nan 0.000 0.430 466 W N 1.689 122.945 121.300 -0.073 0.000 2.318 466 W HA -0.169 4.487 4.660 -0.007 0.000 0.313 466 W C 1.880 178.361 176.519 -0.062 0.000 1.221 466 W CA 1.054 58.356 57.345 -0.072 0.000 1.266 466 W CB -0.718 28.698 29.460 -0.075 0.000 1.150 466 W HN 0.273 nan 8.180 nan 0.000 0.496 467 E N -0.521 119.797 120.200 0.196 0.000 2.106 467 E HA -0.225 4.120 4.350 -0.007 0.000 0.192 467 E C 1.895 178.529 176.600 0.056 0.000 0.984 467 E CA 1.480 57.939 56.400 0.099 0.000 0.806 467 E CB -0.215 29.534 29.700 0.082 0.000 0.750 467 E HN 0.087 nan 8.360 nan 0.000 0.458 468 E N 1.317 121.549 120.200 0.053 0.000 2.072 468 E HA -0.225 4.121 4.350 -0.007 0.000 0.191 468 E C 1.993 178.608 176.600 0.024 0.000 0.985 468 E CA 1.341 57.759 56.400 0.030 0.000 0.801 468 E CB -0.083 29.631 29.700 0.023 0.000 0.750 468 E HN 0.204 nan 8.360 nan 0.000 0.452 469 Q N -0.478 119.344 119.800 0.037 0.000 2.096 469 Q HA -0.188 4.147 4.340 -0.007 0.000 0.204 469 Q C 2.008 178.000 176.000 -0.015 0.000 0.982 469 Q CA 1.787 57.598 55.803 0.014 0.000 0.850 469 Q CB -0.286 28.467 28.738 0.025 0.000 0.901 469 Q HN 0.341 nan 8.270 nan 0.000 0.422 470 A N 0.862 123.670 122.820 -0.019 0.000 1.898 470 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 470 A C 2.059 179.624 177.584 -0.030 0.000 1.181 470 A CA 1.355 53.365 52.037 -0.046 0.000 0.620 470 A CB -0.456 18.511 19.000 -0.055 0.000 0.819 470 A HN 0.363 nan 8.150 nan 0.000 0.442 471 R N -0.509 119.984 120.500 -0.011 0.000 2.080 471 R HA -0.154 4.182 4.340 -0.007 0.000 0.236 471 R C 2.222 178.513 176.300 -0.015 0.000 1.137 471 R CA 1.847 57.941 56.100 -0.009 0.000 0.943 471 R CB -0.312 29.989 30.300 0.001 0.000 0.846 471 R HN 0.355 nan 8.270 nan 0.000 0.431 472 K N 0.416 120.808 120.400 -0.012 0.000 2.113 472 K HA -0.104 4.212 4.320 -0.007 0.000 0.208 472 K C 1.405 177.991 176.600 -0.023 0.000 1.047 472 K CA 1.294 57.572 56.287 -0.015 0.000 0.928 472 K CB -0.049 32.445 32.500 -0.011 0.000 0.716 472 K HN 0.124 nan 8.250 nan 0.000 0.446 473 N N -0.557 118.124 118.700 -0.031 0.000 2.383 473 N HA 0.050 4.786 4.740 -0.007 0.000 0.192 473 N C 0.377 175.861 175.510 -0.043 0.000 1.141 473 N CA 0.950 53.976 53.050 -0.040 0.000 0.851 473 N CB 0.977 39.432 38.487 -0.053 0.000 0.976 473 N HN 0.331 nan 8.380 nan 0.000 0.465 474 G N 0.816 109.593 108.800 -0.037 0.000 2.160 474 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.251 474 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.251 474 G C 0.785 175.658 174.900 -0.044 0.000 1.008 474 G CA 0.224 45.301 45.100 -0.039 0.000 0.724 474 G HN 0.381 nan 8.290 nan 0.000 0.514 475 L N -1.274 119.920 121.223 -0.048 0.000 2.375 475 L HA 0.361 4.697 4.340 -0.007 0.000 0.215 475 L C 2.156 179.003 176.870 -0.039 0.000 1.108 475 L CA 0.257 55.063 54.840 -0.056 0.000 0.830 475 L CB -0.169 41.842 42.059 -0.080 0.000 0.959 475 L HN 0.300 nan 8.230 nan 0.000 0.457 476 L N -2.036 119.172 121.223 -0.025 0.000 2.926 476 L HA 0.341 4.677 4.340 -0.007 0.000 0.183 476 L C 0.501 177.367 176.870 -0.006 0.000 1.766 476 L CA -0.223 54.615 54.840 -0.004 0.000 2.062 476 L CB 0.963 43.027 42.059 0.008 0.000 2.755 476 L HN -0.101 nan 8.230 nan 0.000 0.584 477 S N 0.000 115.702 115.700 0.003 0.000 2.498 477 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 477 S CA 0.000 58.212 58.200 0.019 0.000 1.107 477 S CB 0.000 63.208 63.200 0.014 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517