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 3hzr_1_C DATA FIRST_RESID 8 DATA SEQUENCE PSQLLQSFTT RTTDYNQLIN SVGINAITPQ QIQRIEKLSG KAPHHYLSRG DATA SEQUENCE VFLAEKSLDK FLDDVEAKKP TFIFIQKYPQ KEVALEEYIT LEFARYLQDA DATA SEQUENCE FNIQVIIQIL DDIKVLNREA TINEASKMSN DLMKYILAFG FNEDKTFIYT DATA SEQUENCE DYQYFGKMYR TISLVEKATA YNVVQPFFNF EYSDNIGKLA SPSIMTASMF DATA SEQUENCE SQSYSHFFSS PARCLVLDSI KNVQFHSIID QIATTLNFIQ PTVLFHKMVP DATA SEQUENCE LLSGVTKFDI PSDHNSILLS DNAKQVERKI NKLAFSGGRN TTEEHKKLGG DATA SEQUENCE QCDIDVSFQL LNIFSSDNAQ VKDVEEKYSK GELLSGELKK IVSASMKDFI DATA SEQUENCE VAYDAKKKPI TTAYLKAYIS KTKF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.298 177.300 -0.003 0.000 1.155 8 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 8 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 9 S N -0.189 115.515 115.700 0.007 0.000 3.734 9 S HA 0.265 4.735 4.470 -0.000 0.000 0.531 9 S C -0.032 174.574 174.600 0.008 0.000 0.757 9 S CA 1.260 59.477 58.200 0.028 0.000 1.388 9 S CB -1.564 61.655 63.200 0.032 0.000 0.878 9 S HN 0.797 nan 8.310 nan 0.000 0.735 10 Q N 2.130 121.924 119.800 -0.010 0.000 2.418 10 Q HA 0.865 5.205 4.340 -0.000 0.000 0.276 10 Q C 0.281 176.173 176.000 -0.180 0.000 1.081 10 Q CA -0.314 55.439 55.803 -0.084 0.000 0.864 10 Q CB 0.373 29.056 28.738 -0.093 0.000 1.384 10 Q HN 1.759 nan 8.270 nan 0.000 0.467 11 L N -1.519 119.525 121.223 -0.298 0.000 2.468 11 L HA 0.671 5.011 4.340 -0.000 0.000 0.253 11 L C 1.353 177.927 176.870 -0.493 0.000 1.237 11 L CA 0.478 54.987 54.840 -0.551 0.000 0.823 11 L CB -0.232 41.573 42.059 -0.422 0.000 1.124 11 L HN 1.174 nan 8.230 nan 0.000 0.504 12 L N 1.701 122.546 121.223 -0.629 0.000 3.327 12 L HA 0.013 4.353 4.340 -0.000 0.000 0.271 12 L C 1.632 178.375 176.870 -0.212 0.000 1.182 12 L CA 1.417 56.038 54.840 -0.364 0.000 0.964 12 L CB -2.476 39.380 42.059 -0.338 0.000 1.300 12 L HN 0.926 nan 8.230 nan 0.000 0.416 13 Q N -0.847 118.861 119.800 -0.155 0.000 2.242 13 Q HA 0.206 4.546 4.340 -0.000 0.000 0.246 13 Q C 0.024 176.095 176.000 0.118 0.000 0.883 13 Q CA 0.192 55.999 55.803 0.007 0.000 0.984 13 Q CB -0.201 28.457 28.738 -0.133 0.000 1.096 13 Q HN 0.602 nan 8.270 nan 0.000 0.452 14 S N 1.250 116.963 115.700 0.022 0.000 2.546 14 S HA 0.244 4.714 4.470 -0.000 0.000 0.290 14 S C -0.760 173.935 174.600 0.157 0.000 1.290 14 S CA 0.086 58.309 58.200 0.039 0.000 1.069 14 S CB 0.055 63.220 63.200 -0.058 0.000 0.846 14 S HN 0.404 nan 8.310 nan 0.000 0.495 15 F N 0.930 120.806 119.950 -0.123 0.000 2.593 15 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 15 F C 0.810 176.569 175.800 -0.068 0.000 1.060 15 F CA -0.423 57.529 58.000 -0.081 0.000 0.940 15 F CB 2.355 41.331 39.000 -0.041 0.000 1.268 15 F HN 0.690 nan 8.300 nan 0.000 0.475 16 T N -1.910 112.584 114.554 -0.099 0.000 2.626 16 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 16 T C -0.793 173.848 174.700 -0.099 0.000 1.181 16 T CA -0.618 61.423 62.100 -0.098 0.000 1.053 16 T CB 1.603 70.364 68.868 -0.177 0.000 1.566 16 T HN 0.791 nan 8.240 nan 0.000 0.486 17 T N -1.429 113.069 114.554 -0.094 0.000 3.097 17 T HA 0.637 4.986 4.350 -0.000 0.000 0.332 17 T C 0.193 174.839 174.700 -0.089 0.000 1.269 17 T CA 0.577 62.632 62.100 -0.075 0.000 1.076 17 T CB 1.910 70.768 68.868 -0.018 0.000 1.209 17 T HN 1.417 nan 8.240 nan 0.000 0.474 18 R N 1.232 121.668 120.500 -0.107 0.000 1.633 18 R HA -0.201 4.139 4.340 -0.000 0.000 0.095 18 R C -0.261 175.960 176.300 -0.132 0.000 0.926 18 R CA 2.425 58.461 56.100 -0.107 0.000 1.938 18 R CB -2.295 27.962 30.300 -0.071 0.000 0.482 18 R HN 1.292 nan 8.270 nan 0.000 0.704 19 T N -2.099 112.381 114.554 -0.124 0.000 2.787 19 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 19 T C -0.284 174.318 174.700 -0.164 0.000 1.221 19 T CA -0.171 61.851 62.100 -0.130 0.000 1.006 19 T CB 1.934 70.752 68.868 -0.083 0.000 1.328 19 T HN 0.430 nan 8.240 nan 0.000 0.509 20 T N -1.059 113.359 114.554 -0.227 0.000 2.799 20 T HA 0.327 4.677 4.350 -0.000 0.000 0.286 20 T C 0.648 175.059 174.700 -0.480 0.000 0.973 20 T CA -0.524 61.345 62.100 -0.385 0.000 1.035 20 T CB 1.346 69.912 68.868 -0.504 0.000 0.932 20 T HN 0.733 nan 8.240 nan 0.000 0.469 21 D N 2.007 122.206 120.400 -0.335 0.000 2.084 21 D HA -0.145 4.494 4.640 -0.000 0.000 0.199 21 D C 0.279 176.535 176.300 -0.073 0.000 0.981 21 D CA 1.790 55.691 54.000 -0.163 0.000 0.841 21 D CB -0.019 40.728 40.800 -0.088 0.000 0.997 21 D HN 0.785 nan 8.370 nan 0.000 0.454 22 Y N -1.031 119.241 120.300 -0.047 0.000 2.714 22 Y HA -0.284 4.266 4.550 -0.000 0.000 0.473 22 Y C 1.789 177.660 175.900 -0.048 0.000 1.371 22 Y CA 0.998 59.065 58.100 -0.055 0.000 2.363 22 Y CB -2.007 36.423 38.460 -0.049 0.000 1.027 22 Y HN 0.100 nan 8.280 nan 0.000 0.516 23 N N 0.951 119.724 118.700 0.122 0.000 2.142 23 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 23 N C 1.538 177.065 175.510 0.027 0.000 1.023 23 N CA 1.858 54.944 53.050 0.060 0.000 0.852 23 N CB -0.398 38.116 38.487 0.045 0.000 0.998 23 N HN 0.672 nan 8.380 nan 0.000 0.424 24 Q N 0.054 119.861 119.800 0.012 0.000 2.119 24 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 24 Q C 1.919 177.910 176.000 -0.015 0.000 0.972 24 Q CA 0.619 56.418 55.803 -0.006 0.000 0.847 24 Q CB -0.117 28.612 28.738 -0.015 0.000 0.903 24 Q HN 0.200 nan 8.270 nan 0.000 0.433 25 L N 0.706 121.918 121.223 -0.018 0.000 1.994 25 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 25 L C 1.923 178.776 176.870 -0.029 0.000 1.071 25 L CA 1.666 56.488 54.840 -0.030 0.000 0.745 25 L CB -0.623 41.416 42.059 -0.033 0.000 0.892 25 L HN 0.239 nan 8.230 nan 0.000 0.431 26 I N 0.091 120.658 120.570 -0.005 0.000 2.248 26 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 26 I C 1.938 178.038 176.117 -0.028 0.000 1.107 26 I CA 1.430 62.713 61.300 -0.028 0.000 1.373 26 I CB -0.375 37.624 38.000 -0.001 0.000 1.055 26 I HN 0.448 nan 8.210 nan 0.000 0.418 27 N N 0.184 118.876 118.700 -0.013 0.000 2.173 27 N HA -0.089 4.650 4.740 -0.000 0.000 0.184 27 N C 1.917 177.417 175.510 -0.017 0.000 1.025 27 N CA 1.335 54.378 53.050 -0.011 0.000 0.852 27 N CB -0.392 38.093 38.487 -0.004 0.000 0.998 27 N HN 0.140 nan 8.380 nan 0.000 0.427 28 S N 0.067 115.754 115.700 -0.020 0.000 2.419 28 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 28 S C 2.046 176.629 174.600 -0.028 0.000 1.016 28 S CA 0.513 58.701 58.200 -0.021 0.000 0.974 28 S CB -0.161 63.027 63.200 -0.020 0.000 0.786 28 S HN 0.078 nan 8.310 nan 0.000 0.492 29 V N 0.577 120.465 119.914 -0.044 0.000 2.719 29 V HA 0.165 4.285 4.120 -0.000 0.000 0.252 29 V C 1.448 177.513 176.094 -0.048 0.000 1.065 29 V CA 0.869 63.133 62.300 -0.060 0.000 1.086 29 V CB -1.223 30.531 31.823 -0.114 0.000 0.700 29 V HN 0.622 nan 8.190 nan 0.000 0.467 30 G N 1.731 110.509 108.800 -0.037 0.000 2.470 30 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.286 30 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.286 30 G C -0.358 174.532 174.900 -0.017 0.000 1.115 30 G CA 0.335 45.423 45.100 -0.019 0.000 1.122 30 G HN 0.892 nan 8.290 nan 0.000 0.522 31 I N -2.946 117.610 120.570 -0.023 0.000 2.841 31 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 31 I C -0.457 175.666 176.117 0.010 0.000 1.304 31 I CA -1.567 59.733 61.300 -0.001 0.000 1.019 31 I CB 1.841 39.827 38.000 -0.023 0.000 1.282 31 I HN 0.012 nan 8.210 nan 0.000 0.432 32 N N 2.835 121.557 118.700 0.036 0.000 2.530 32 N HA 0.496 5.236 4.740 -0.000 0.000 0.277 32 N C -0.122 175.416 175.510 0.047 0.000 1.168 32 N CA -0.364 52.708 53.050 0.036 0.000 0.979 32 N CB 2.027 40.538 38.487 0.040 0.000 1.141 32 N HN 0.850 nan 8.380 nan 0.000 0.459 33 A N 1.725 124.567 122.820 0.036 0.000 2.407 33 A HA 0.259 4.579 4.320 -0.000 0.000 0.248 33 A C 0.620 178.234 177.584 0.050 0.000 1.082 33 A CA -0.434 51.625 52.037 0.038 0.000 0.785 33 A CB -0.079 18.935 19.000 0.024 0.000 1.020 33 A HN 0.687 nan 8.150 nan 0.000 0.489 34 I N 2.651 123.258 120.570 0.061 0.000 2.680 34 I HA 0.000 4.170 4.170 -0.000 0.000 0.286 34 I C 1.374 177.527 176.117 0.059 0.000 1.144 34 I CA 0.206 61.549 61.300 0.071 0.000 1.370 34 I CB -0.116 37.939 38.000 0.091 0.000 1.420 34 I HN 0.809 nan 8.210 nan 0.000 0.540 35 T N 4.309 118.897 114.554 0.056 0.000 2.903 35 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 35 T C -1.655 173.079 174.700 0.056 0.000 1.078 35 T CA -1.343 60.787 62.100 0.049 0.000 1.114 35 T CB 1.008 69.903 68.868 0.045 0.000 0.987 35 T HN 0.327 nan 8.240 nan 0.000 0.548 36 P HA -0.068 nan 4.420 nan 0.000 0.218 36 P C 1.777 179.113 177.300 0.060 0.000 1.149 36 P CA 0.982 64.115 63.100 0.055 0.000 0.817 36 P CB 0.027 31.754 31.700 0.046 0.000 0.785 37 Q N -0.229 119.603 119.800 0.053 0.000 2.061 37 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 37 Q C 2.316 178.355 176.000 0.065 0.000 0.984 37 Q CA 1.539 57.374 55.803 0.053 0.000 0.846 37 Q CB -0.564 28.200 28.738 0.044 0.000 0.902 37 Q HN 0.443 nan 8.270 nan 0.000 0.421 38 Q N 0.216 120.058 119.800 0.069 0.000 2.112 38 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 38 Q C 2.129 178.194 176.000 0.108 0.000 0.987 38 Q CA 1.229 57.082 55.803 0.084 0.000 0.858 38 Q CB -0.160 28.628 28.738 0.084 0.000 0.905 38 Q HN 0.460 nan 8.270 nan 0.000 0.420 39 I N 0.590 121.224 120.570 0.107 0.000 2.361 39 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 39 I C 2.180 178.369 176.117 0.121 0.000 1.133 39 I CA 1.234 62.610 61.300 0.126 0.000 1.413 39 I CB -0.458 37.609 38.000 0.112 0.000 1.073 39 I HN 0.331 nan 8.210 nan 0.000 0.424 40 Q N 0.564 120.422 119.800 0.096 0.000 2.016 40 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 40 Q C 2.362 178.420 176.000 0.097 0.000 0.978 40 Q CA 1.323 57.179 55.803 0.087 0.000 0.833 40 Q CB -0.318 28.460 28.738 0.067 0.000 0.895 40 Q HN 0.379 nan 8.270 nan 0.000 0.427 41 R N 0.836 121.392 120.500 0.093 0.000 2.119 41 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 41 R C 2.163 178.545 176.300 0.137 0.000 1.146 41 R CA 1.490 57.647 56.100 0.094 0.000 0.962 41 R CB -0.298 30.049 30.300 0.079 0.000 0.863 41 R HN 0.276 nan 8.270 nan 0.000 0.442 42 I N 0.337 121.012 120.570 0.176 0.000 2.179 42 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 42 I C 2.570 178.802 176.117 0.191 0.000 1.088 42 I CA 1.569 63.020 61.300 0.252 0.000 1.357 42 I CB -0.460 37.698 38.000 0.264 0.000 1.051 42 I HN 0.395 nan 8.210 nan 0.000 0.409 43 E N 1.437 121.728 120.200 0.153 0.000 2.070 43 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 43 E C 2.174 178.835 176.600 0.102 0.000 1.004 43 E CA 1.572 58.046 56.400 0.123 0.000 0.805 43 E CB 0.085 29.849 29.700 0.106 0.000 0.744 43 E HN 0.396 nan 8.360 nan 0.000 0.451 44 K N 0.122 120.580 120.400 0.098 0.000 2.001 44 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 44 K C 2.335 178.988 176.600 0.090 0.000 1.050 44 K CA 1.675 58.010 56.287 0.080 0.000 0.934 44 K CB -0.290 32.252 32.500 0.069 0.000 0.718 44 K HN 0.217 nan 8.250 nan 0.000 0.443 45 L N 1.119 122.419 121.223 0.127 0.000 2.156 45 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 45 L C 2.680 179.651 176.870 0.168 0.000 1.095 45 L CA 1.066 56.002 54.840 0.160 0.000 0.770 45 L CB -0.518 41.666 42.059 0.210 0.000 0.914 45 L HN 0.288 nan 8.230 nan 0.000 0.439 46 S N -0.011 115.760 115.700 0.118 0.000 2.423 46 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 46 S C 1.709 176.312 174.600 0.006 0.000 1.014 46 S CA 0.624 58.808 58.200 -0.027 0.000 0.965 46 S CB -0.535 62.601 63.200 -0.106 0.000 0.785 46 S HN 0.523 nan 8.310 nan 0.000 0.495 47 G N 0.928 109.753 108.800 0.042 0.000 2.249 47 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 47 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 47 G C -0.030 174.893 174.900 0.038 0.000 1.036 47 G CA 0.601 45.724 45.100 0.038 0.000 0.824 47 G HN 1.464 nan 8.290 nan 0.000 0.504 48 K N -2.853 117.578 120.400 0.052 0.000 2.575 48 K HA 0.927 5.247 4.320 -0.000 0.000 0.279 48 K C 0.169 176.823 176.600 0.090 0.000 0.969 48 K CA -0.038 56.289 56.287 0.066 0.000 0.868 48 K CB 0.709 33.253 32.500 0.073 0.000 1.457 48 K HN 1.884 nan 8.250 nan 0.000 0.426 49 A N 1.776 124.643 122.820 0.078 0.000 2.587 49 A HA 0.440 4.760 4.320 -0.000 0.000 0.233 49 A C -1.991 175.652 177.584 0.099 0.000 1.049 49 A CA -0.273 51.807 52.037 0.071 0.000 0.754 49 A CB -1.027 17.998 19.000 0.042 0.000 0.977 49 A HN 0.675 nan 8.150 nan 0.000 0.509 50 P HA 0.138 nan 4.420 nan 0.000 0.274 50 P C -0.046 177.242 177.300 -0.020 0.000 1.231 50 P CA -0.217 62.948 63.100 0.108 0.000 0.790 50 P CB 0.392 32.162 31.700 0.118 0.000 0.951 51 H N 2.499 121.364 119.070 -0.341 0.000 2.707 51 H HA -0.009 4.547 4.556 -0.000 0.000 0.359 51 H C 1.555 176.795 175.328 -0.145 0.000 1.113 51 H CA 0.373 56.137 56.048 -0.472 0.000 1.422 51 H CB 0.826 29.998 29.762 -0.984 0.000 1.443 51 H HN 0.633 nan 8.280 nan 0.000 0.591 52 H N 3.755 122.700 119.070 -0.209 0.000 2.529 52 H HA -0.108 4.448 4.556 -0.000 0.000 0.277 52 H C 1.199 176.641 175.328 0.191 0.000 0.999 52 H CA 0.632 56.676 56.048 -0.007 0.000 1.256 52 H CB -0.430 29.294 29.762 -0.063 0.000 1.402 52 H HN 0.678 nan 8.280 nan 0.000 0.566 53 Y N 1.007 121.085 120.300 -0.370 0.000 2.315 53 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 53 Y C 2.578 178.377 175.900 -0.169 0.000 1.154 53 Y CA 0.419 58.346 58.100 -0.287 0.000 1.229 53 Y CB 0.185 38.422 38.460 -0.371 0.000 0.980 53 Y HN 0.128 nan 8.280 nan 0.000 0.540 54 L N -0.943 120.340 121.223 0.100 0.000 2.102 54 L HA -0.154 4.186 4.340 -0.000 0.000 0.202 54 L C 2.693 179.611 176.870 0.081 0.000 1.076 54 L CA 1.184 56.090 54.840 0.108 0.000 0.761 54 L CB -0.513 41.663 42.059 0.196 0.000 0.921 54 L HN 0.177 nan 8.230 nan 0.000 0.444 55 S N 0.003 115.754 115.700 0.085 0.000 2.368 55 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 55 S C 1.948 176.577 174.600 0.048 0.000 1.029 55 S CA 0.745 58.987 58.200 0.070 0.000 0.988 55 S CB -0.338 62.906 63.200 0.073 0.000 0.838 55 S HN 0.349 nan 8.310 nan 0.000 0.462 56 R N 0.986 121.512 120.500 0.043 0.000 2.310 56 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 56 R C 1.182 177.454 176.300 -0.047 0.000 0.933 56 R CA 0.358 56.461 56.100 0.005 0.000 1.054 56 R CB -0.285 30.018 30.300 0.005 0.000 0.985 56 R HN 0.613 nan 8.270 nan 0.000 0.489 57 G N 1.105 109.880 108.800 -0.042 0.000 2.246 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 57 G C 0.726 175.516 174.900 -0.183 0.000 1.055 57 G CA 0.276 45.328 45.100 -0.080 0.000 0.851 57 G HN 0.191 nan 8.290 nan 0.000 0.500 58 V N -1.136 118.633 119.914 -0.242 0.000 2.343 58 V HA 0.054 4.174 4.120 -0.000 0.000 0.247 58 V C 1.460 177.273 176.094 -0.468 0.000 1.051 58 V CA 1.638 63.667 62.300 -0.452 0.000 1.036 58 V CB -0.356 31.024 31.823 -0.739 0.000 0.654 58 V HN 0.393 nan 8.190 nan 0.000 0.451 59 F N 0.507 120.269 119.950 -0.314 0.000 2.391 59 F HA 0.411 4.938 4.527 -0.000 0.000 0.359 59 F C 0.782 176.504 175.800 -0.129 0.000 1.122 59 F CA -0.422 57.454 58.000 -0.208 0.000 1.120 59 F CB 1.076 39.902 39.000 -0.291 0.000 1.142 59 F HN -0.042 nan 8.300 nan 0.000 0.483 60 L N 1.040 122.269 121.223 0.009 0.000 2.547 60 L HA 0.685 5.025 4.340 -0.000 0.000 0.218 60 L C 0.667 177.565 176.870 0.047 0.000 1.048 60 L CA -0.098 54.726 54.840 -0.027 0.000 0.859 60 L CB -0.234 41.716 42.059 -0.181 0.000 1.128 60 L HN 0.414 nan 8.230 nan 0.000 0.483 61 A N 0.331 123.222 122.820 0.117 0.000 2.313 61 A HA 0.806 5.126 4.320 -0.000 0.000 0.323 61 A C -0.966 176.790 177.584 0.286 0.000 1.133 61 A CA -0.369 51.771 52.037 0.172 0.000 0.847 61 A CB 1.360 20.430 19.000 0.116 0.000 1.308 61 A HN 0.252 nan 8.150 nan 0.000 0.475 62 E N 0.418 120.771 120.200 0.255 0.000 2.352 62 E HA 0.347 4.697 4.350 -0.000 0.000 0.280 62 E C -0.976 175.731 176.600 0.178 0.000 0.930 62 E CA -0.453 56.050 56.400 0.172 0.000 0.765 62 E CB 1.988 31.749 29.700 0.102 0.000 1.219 62 E HN 0.628 nan 8.360 nan 0.000 0.434 63 K N 1.178 121.648 120.400 0.117 0.000 2.274 63 K HA 0.269 4.589 4.320 -0.000 0.000 0.219 63 K C 0.410 177.043 176.600 0.055 0.000 1.058 63 K CA 0.408 56.759 56.287 0.106 0.000 0.920 63 K CB 0.389 32.946 32.500 0.096 0.000 1.124 63 K HN 0.310 nan 8.250 nan 0.000 0.464 64 S N 1.332 117.045 115.700 0.022 0.000 2.617 64 S HA 0.224 4.694 4.470 -0.000 0.000 0.237 64 S C 0.476 175.102 174.600 0.044 0.000 1.142 64 S CA -0.326 57.894 58.200 0.033 0.000 1.167 64 S CB 0.612 63.833 63.200 0.035 0.000 1.068 64 S HN 0.257 nan 8.310 nan 0.000 0.470 65 L N 1.095 122.341 121.223 0.037 0.000 2.056 65 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 65 L C 1.633 178.554 176.870 0.086 0.000 1.078 65 L CA 1.546 56.418 54.840 0.054 0.000 0.749 65 L CB -0.121 41.965 42.059 0.044 0.000 0.901 65 L HN 0.299 nan 8.230 nan 0.000 0.433 66 D N 0.240 120.675 120.400 0.058 0.000 2.104 66 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 66 D C 2.152 178.469 176.300 0.029 0.000 0.994 66 D CA 1.357 55.381 54.000 0.041 0.000 0.830 66 D CB -0.005 40.814 40.800 0.032 0.000 0.959 66 D HN 0.332 nan 8.370 nan 0.000 0.452 67 K N -0.363 120.060 120.400 0.037 0.000 2.057 67 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 67 K C 2.114 178.715 176.600 0.002 0.000 1.049 67 K CA 0.594 56.891 56.287 0.016 0.000 0.931 67 K CB -0.282 32.234 32.500 0.027 0.000 0.714 67 K HN 0.104 nan 8.250 nan 0.000 0.440 68 F N 1.681 121.571 119.950 -0.100 0.000 2.171 68 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 68 F C 1.713 177.397 175.800 -0.194 0.000 1.090 68 F CA 1.179 59.091 58.000 -0.147 0.000 1.293 68 F CB 0.015 38.921 39.000 -0.157 0.000 1.013 68 F HN -0.103 nan 8.300 nan 0.000 0.486 69 L N -0.399 120.802 121.223 -0.036 0.000 2.072 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 69 L C 2.143 178.896 176.870 -0.195 0.000 1.079 69 L CA 1.078 55.824 54.840 -0.157 0.000 0.752 69 L CB -0.835 41.201 42.059 -0.039 0.000 0.906 69 L HN 0.016 nan 8.230 nan 0.000 0.436 70 D N 0.333 120.656 120.400 -0.129 0.000 2.133 70 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 70 D C 1.726 177.918 176.300 -0.180 0.000 0.997 70 D CA 1.471 55.399 54.000 -0.120 0.000 0.840 70 D CB -0.173 40.580 40.800 -0.078 0.000 0.947 70 D HN 0.322 nan 8.370 nan 0.000 0.452 71 D N -0.105 120.134 120.400 -0.267 0.000 2.103 71 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 71 D C 2.400 178.475 176.300 -0.376 0.000 0.978 71 D CA 0.321 54.129 54.000 -0.319 0.000 0.829 71 D CB -0.325 40.233 40.800 -0.403 0.000 0.981 71 D HN 0.051 nan 8.370 nan 0.000 0.464 72 V N 1.152 120.741 119.914 -0.543 0.000 2.287 72 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 72 V C 2.467 178.389 176.094 -0.287 0.000 1.053 72 V CA 2.006 64.006 62.300 -0.500 0.000 1.027 72 V CB -0.522 30.857 31.823 -0.741 0.000 0.646 72 V HN 0.220 nan 8.190 nan 0.000 0.447 73 E N 0.290 120.346 120.200 -0.241 0.000 2.118 73 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 73 E C 1.926 178.461 176.600 -0.107 0.000 0.992 73 E CA 1.303 57.621 56.400 -0.137 0.000 0.804 73 E CB -0.263 29.373 29.700 -0.106 0.000 0.741 73 E HN 0.595 nan 8.360 nan 0.000 0.458 74 A N -0.060 122.685 122.820 -0.124 0.000 2.252 74 A HA 0.171 4.491 4.320 -0.000 0.000 0.207 74 A C 1.274 178.807 177.584 -0.086 0.000 1.194 74 A CA 1.199 53.181 52.037 -0.093 0.000 0.809 74 A CB -0.986 17.957 19.000 -0.094 0.000 0.814 74 A HN 0.348 nan 8.150 nan 0.000 0.482 75 K N -0.125 120.216 120.400 -0.098 0.000 3.016 75 K HA -0.242 4.077 4.320 -0.000 0.000 0.262 75 K C 0.012 176.567 176.600 -0.076 0.000 1.043 75 K CA 2.155 58.396 56.287 -0.077 0.000 0.761 75 K CB -2.778 29.696 32.500 -0.044 0.000 1.230 75 K HN 0.790 nan 8.250 nan 0.000 0.485 76 K N 0.777 121.109 120.400 -0.113 0.000 2.185 76 K HA 0.326 4.646 4.320 -0.000 0.000 0.271 76 K C -2.090 174.452 176.600 -0.096 0.000 1.013 76 K CA -1.663 54.563 56.287 -0.100 0.000 0.943 76 K CB 1.005 33.428 32.500 -0.129 0.000 0.998 76 K HN 0.272 nan 8.250 nan 0.000 0.468 77 P HA -0.041 nan 4.420 nan 0.000 0.263 77 P C -0.903 176.364 177.300 -0.054 0.000 1.195 77 P CA 0.144 63.256 63.100 0.021 0.000 0.762 77 P CB 0.469 32.213 31.700 0.073 0.000 0.799 78 T N 0.715 115.274 114.554 0.009 0.000 2.843 78 T HA 0.794 5.144 4.350 -0.000 0.000 0.302 78 T C -0.760 174.115 174.700 0.292 0.000 1.232 78 T CA -0.836 61.264 62.100 -0.000 0.000 1.009 78 T CB 1.618 70.297 68.868 -0.314 0.000 1.254 78 T HN 0.408 nan 8.240 nan 0.000 0.504 79 F N -0.677 119.371 119.950 0.164 0.000 2.641 79 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 79 F C -2.001 173.908 175.800 0.181 0.000 1.105 79 F CA -1.639 56.483 58.000 0.204 0.000 0.964 79 F CB 0.972 40.118 39.000 0.243 0.000 1.294 79 F HN 0.628 nan 8.300 nan 0.000 0.442 80 I N 3.748 124.444 120.570 0.209 0.000 2.365 80 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 80 I C -1.154 175.077 176.117 0.190 0.000 1.004 80 I CA -0.632 60.687 61.300 0.032 0.000 1.311 80 I CB 1.460 39.471 38.000 0.017 0.000 1.401 80 I HN 0.643 nan 8.210 nan 0.000 0.491 81 F N 7.752 127.654 119.950 -0.080 0.000 2.540 81 F HA 0.743 5.270 4.527 0.000 0.000 0.317 81 F C -1.023 174.778 175.800 0.001 0.000 1.104 81 F CA -0.726 57.294 58.000 0.034 0.000 0.913 81 F CB 1.167 40.218 39.000 0.085 0.000 1.170 81 F HN 0.166 nan 8.300 nan 0.000 0.450 82 I N 4.545 124.509 120.570 -1.009 0.000 2.865 82 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 82 I C -1.438 173.972 176.117 -1.177 0.000 1.140 82 I CA -0.982 59.807 61.300 -0.853 0.000 1.021 82 I CB 2.423 40.203 38.000 -0.367 0.000 1.233 82 I HN 0.626 nan 8.210 nan 0.000 0.427 83 Q N 3.773 123.215 119.800 -0.597 0.000 2.353 83 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 83 Q C -1.659 174.295 176.000 -0.077 0.000 1.045 83 Q CA -1.164 54.481 55.803 -0.264 0.000 0.811 83 Q CB 3.112 31.894 28.738 0.074 0.000 1.305 83 Q HN 0.370 nan 8.270 nan 0.000 0.447 84 K N 2.524 122.898 120.400 -0.044 0.000 2.397 84 K HA 0.265 4.585 4.320 -0.000 0.000 0.253 84 K C -1.794 174.870 176.600 0.106 0.000 0.932 84 K CA -0.721 55.584 56.287 0.030 0.000 0.795 84 K CB 1.866 34.350 32.500 -0.026 0.000 1.159 84 K HN 0.720 nan 8.250 nan 0.000 0.424 85 Y N 5.386 125.701 120.300 0.025 0.000 2.477 85 Y HA 0.213 4.763 4.550 0.000 0.000 0.349 85 Y C -1.997 173.924 175.900 0.034 0.000 0.977 85 Y CA -2.061 56.063 58.100 0.040 0.000 1.214 85 Y CB 0.737 39.233 38.460 0.059 0.000 1.124 85 Y HN 0.356 nan 8.280 nan 0.000 0.521 86 P HA 0.099 nan 4.420 nan 0.000 0.271 86 P C -1.225 175.973 177.300 -0.171 0.000 1.216 86 P CA 0.176 63.188 63.100 -0.146 0.000 0.771 86 P CB 1.306 32.927 31.700 -0.132 0.000 0.864 87 Q N 0.792 120.567 119.800 -0.041 0.000 2.553 87 Q HA 0.257 4.597 4.340 -0.000 0.000 0.293 87 Q C 0.821 176.832 176.000 0.018 0.000 1.038 87 Q CA -0.865 54.941 55.803 0.005 0.000 0.777 87 Q CB 2.347 31.136 28.738 0.086 0.000 1.487 87 Q HN 0.281 nan 8.270 nan 0.000 0.426 88 K N 0.537 120.959 120.400 0.036 0.000 2.021 88 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 88 K C -0.292 176.334 176.600 0.044 0.000 1.047 88 K CA 1.076 57.390 56.287 0.044 0.000 0.943 88 K CB 0.358 32.888 32.500 0.050 0.000 0.725 88 K HN 0.437 nan 8.250 nan 0.000 0.439 89 E N 1.136 121.361 120.200 0.042 0.000 2.194 89 E HA 0.117 4.467 4.350 -0.000 0.000 0.284 89 E C -1.322 175.275 176.600 -0.004 0.000 1.035 89 E CA -0.440 55.978 56.400 0.030 0.000 0.836 89 E CB 1.964 31.693 29.700 0.047 0.000 1.070 89 E HN -0.068 nan 8.360 nan 0.000 0.401 90 V N 3.687 123.560 119.914 -0.068 0.000 2.339 90 V HA 0.255 4.375 4.120 -0.000 0.000 0.261 90 V C 0.508 176.551 176.094 -0.085 0.000 1.058 90 V CA -0.478 61.732 62.300 -0.151 0.000 0.897 90 V CB 0.417 31.954 31.823 -0.476 0.000 1.052 90 V HN 0.742 nan 8.190 nan 0.000 0.480 91 A N 4.308 127.115 122.820 -0.021 0.000 2.346 91 A HA 0.455 4.775 4.320 -0.000 0.000 0.252 91 A C 1.341 178.932 177.584 0.013 0.000 1.089 91 A CA -0.315 51.726 52.037 0.007 0.000 0.797 91 A CB 0.364 19.387 19.000 0.039 0.000 1.047 91 A HN 0.832 nan 8.150 nan 0.000 0.494 92 L N -0.150 121.073 121.223 -0.000 0.000 2.079 92 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 92 L C 2.485 179.428 176.870 0.122 0.000 1.081 92 L CA 2.090 56.914 54.840 -0.027 0.000 0.752 92 L CB -0.487 41.459 42.059 -0.188 0.000 0.896 92 L HN 0.961 nan 8.230 nan 0.000 0.433 93 E N -0.360 119.922 120.200 0.137 0.000 2.136 93 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 93 E C 1.839 178.546 176.600 0.179 0.000 1.019 93 E CA 1.491 57.988 56.400 0.161 0.000 0.819 93 E CB -0.264 29.510 29.700 0.124 0.000 0.739 93 E HN 0.527 nan 8.360 nan 0.000 0.458 94 E N 0.425 120.721 120.200 0.159 0.000 2.219 94 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 94 E C 1.788 178.515 176.600 0.211 0.000 0.998 94 E CA 0.874 57.361 56.400 0.144 0.000 0.818 94 E CB -0.423 29.328 29.700 0.085 0.000 0.741 94 E HN 0.473 nan 8.360 nan 0.000 0.477 95 Y N 0.946 121.367 120.300 0.202 0.000 2.165 95 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 95 Y C 2.117 178.222 175.900 0.341 0.000 1.155 95 Y CA 1.243 59.568 58.100 0.375 0.000 1.164 95 Y CB -0.134 38.598 38.460 0.453 0.000 0.978 95 Y HN -0.065 nan 8.280 nan 0.000 0.513 96 I N -0.043 120.795 120.570 0.447 0.000 2.069 96 I HA -0.397 3.773 4.170 -0.000 0.000 0.237 96 I C 2.750 179.072 176.117 0.341 0.000 1.053 96 I CA 2.468 63.985 61.300 0.362 0.000 1.311 96 I CB -1.195 36.668 38.000 -0.227 0.000 1.030 96 I HN 0.387 nan 8.210 nan 0.000 0.398 97 T N -0.994 113.691 114.554 0.218 0.000 2.833 97 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 97 T C 1.928 176.673 174.700 0.074 0.000 1.054 97 T CA 1.208 63.474 62.100 0.276 0.000 1.135 97 T CB -0.856 68.146 68.868 0.224 0.000 0.869 97 T HN 0.251 nan 8.240 nan 0.000 0.466 98 L N 0.892 122.025 121.223 -0.149 0.000 1.988 98 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 98 L C 3.056 179.584 176.870 -0.570 0.000 1.071 98 L CA 1.922 56.468 54.840 -0.490 0.000 0.744 98 L CB -0.714 40.675 42.059 -1.118 0.000 0.893 98 L HN 0.283 nan 8.230 nan 0.000 0.433 99 E N 0.508 120.359 120.200 -0.581 0.000 2.097 99 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 99 E C 2.032 178.544 176.600 -0.147 0.000 1.000 99 E CA 1.762 58.026 56.400 -0.227 0.000 0.804 99 E CB -0.520 29.201 29.700 0.035 0.000 0.740 99 E HN 0.411 nan 8.360 nan 0.000 0.454 100 F N -0.170 119.639 119.950 -0.235 0.000 2.259 100 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 100 F C 2.107 177.783 175.800 -0.207 0.000 1.088 100 F CA 0.899 58.718 58.000 -0.300 0.000 1.358 100 F CB -0.115 38.800 39.000 -0.141 0.000 1.040 100 F HN 0.195 nan 8.300 nan 0.000 0.505 101 A N 0.671 123.413 122.820 -0.130 0.000 1.898 101 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 101 A C 2.305 179.844 177.584 -0.075 0.000 1.181 101 A CA 1.537 53.509 52.037 -0.109 0.000 0.620 101 A CB -0.840 18.192 19.000 0.054 0.000 0.819 101 A HN 0.411 nan 8.150 nan 0.000 0.442 102 R N -1.608 118.792 120.500 -0.167 0.000 2.083 102 R HA -0.233 4.106 4.340 -0.000 0.000 0.237 102 R C 2.095 178.257 176.300 -0.231 0.000 1.137 102 R CA 2.269 58.142 56.100 -0.378 0.000 0.951 102 R CB -0.633 29.282 30.300 -0.642 0.000 0.851 102 R HN 0.624 nan 8.270 nan 0.000 0.434 103 Y N 1.315 121.405 120.300 -0.351 0.000 2.128 103 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 103 Y C 1.992 177.634 175.900 -0.429 0.000 1.154 103 Y CA 1.731 59.619 58.100 -0.352 0.000 1.149 103 Y CB -0.566 37.610 38.460 -0.472 0.000 0.976 103 Y HN 0.051 nan 8.280 nan 0.000 0.505 104 L N 0.171 120.897 121.223 -0.828 0.000 2.046 104 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 104 L C 2.781 179.323 176.870 -0.546 0.000 1.077 104 L CA 1.893 56.193 54.840 -0.900 0.000 0.747 104 L CB -0.697 40.983 42.059 -0.633 0.000 0.896 104 L HN 0.329 nan 8.230 nan 0.000 0.432 105 Q N 0.279 119.917 119.800 -0.270 0.000 2.030 105 Q HA -0.308 4.032 4.340 -0.000 0.000 0.204 105 Q C 1.833 177.753 176.000 -0.134 0.000 0.986 105 Q CA 2.443 58.198 55.803 -0.081 0.000 0.843 105 Q CB -0.077 28.696 28.738 0.057 0.000 0.904 105 Q HN 0.495 nan 8.270 nan 0.000 0.420 106 D N -0.484 119.795 120.400 -0.201 0.000 2.123 106 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 106 D C 1.728 177.871 176.300 -0.262 0.000 0.992 106 D CA 1.714 55.612 54.000 -0.170 0.000 0.833 106 D CB -0.190 40.530 40.800 -0.133 0.000 0.954 106 D HN 0.381 nan 8.370 nan 0.000 0.455 107 A N -0.882 121.605 122.820 -0.554 0.000 1.933 107 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 107 A C 1.894 179.162 177.584 -0.527 0.000 1.175 107 A CA 1.235 52.834 52.037 -0.730 0.000 0.628 107 A CB -0.765 17.392 19.000 -1.405 0.000 0.814 107 A HN 0.459 nan 8.150 nan 0.000 0.444 108 F N -2.478 117.380 119.950 -0.153 0.000 2.724 108 F HA 0.218 4.745 4.527 -0.000 0.000 0.306 108 F C 0.695 176.470 175.800 -0.042 0.000 1.100 108 F CA 0.077 58.028 58.000 -0.081 0.000 1.255 108 F CB 0.258 39.224 39.000 -0.057 0.000 1.072 108 F HN 0.249 nan 8.300 nan 0.000 0.589 109 N N 2.309 121.072 118.700 0.104 0.000 2.568 109 N HA -0.208 4.532 4.740 -0.000 0.000 0.277 109 N C -1.125 174.455 175.510 0.117 0.000 1.200 109 N CA 0.309 53.411 53.050 0.086 0.000 0.702 109 N CB -1.068 37.458 38.487 0.065 0.000 0.889 109 N HN 0.472 nan 8.380 nan 0.000 0.546 110 I N 0.406 121.058 120.570 0.137 0.000 2.913 110 I HA 0.236 4.406 4.170 -0.000 0.000 0.302 110 I C -0.059 176.163 176.117 0.174 0.000 1.246 110 I CA -0.955 60.446 61.300 0.169 0.000 1.010 110 I CB 1.838 39.975 38.000 0.229 0.000 1.259 110 I HN 0.373 nan 8.210 nan 0.000 0.434 111 Q N 3.341 123.265 119.800 0.206 0.000 2.337 111 Q HA 0.358 4.698 4.340 -0.000 0.000 0.270 111 Q C -1.649 174.472 176.000 0.201 0.000 1.002 111 Q CA 0.195 56.104 55.803 0.176 0.000 0.888 111 Q CB 1.141 29.971 28.738 0.154 0.000 1.222 111 Q HN 0.387 nan 8.270 nan 0.000 0.400 112 V N 6.171 126.152 119.914 0.112 0.000 2.495 112 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 112 V C -0.327 175.768 176.094 0.000 0.000 1.031 112 V CA -0.611 61.734 62.300 0.076 0.000 0.871 112 V CB 1.560 33.379 31.823 -0.006 0.000 0.988 112 V HN 0.748 nan 8.190 nan 0.000 0.432 113 I N 5.785 126.396 120.570 0.069 0.000 2.466 113 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 113 I C -0.848 175.257 176.117 -0.020 0.000 1.026 113 I CA -0.408 60.904 61.300 0.021 0.000 1.078 113 I CB 2.072 40.039 38.000 -0.056 0.000 1.249 113 I HN 0.395 nan 8.210 nan 0.000 0.429 114 I N 5.619 126.056 120.570 -0.221 0.000 2.447 114 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 114 I C -0.410 175.365 176.117 -0.571 0.000 1.023 114 I CA -0.502 60.556 61.300 -0.405 0.000 1.083 114 I CB 1.975 39.734 38.000 -0.403 0.000 1.245 114 I HN 0.588 nan 8.210 nan 0.000 0.434 115 Q N 7.146 126.613 119.800 -0.554 0.000 2.303 115 Q HA 0.522 4.862 4.340 -0.000 0.000 0.257 115 Q C -1.209 174.557 176.000 -0.390 0.000 0.941 115 Q CA -0.521 54.840 55.803 -0.738 0.000 0.931 115 Q CB 1.359 30.060 28.738 -0.062 0.000 1.215 115 Q HN 0.606 nan 8.270 nan 0.000 0.437 116 I N 5.520 125.874 120.570 -0.360 0.000 2.315 116 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 116 I C -0.049 176.044 176.117 -0.039 0.000 1.006 116 I CA -0.579 60.637 61.300 -0.140 0.000 1.265 116 I CB 1.205 39.142 38.000 -0.106 0.000 1.387 116 I HN 0.605 nan 8.210 nan 0.000 0.475 117 L N 6.294 127.520 121.223 0.005 0.000 2.796 117 L HA 0.071 4.411 4.340 -0.000 0.000 0.235 117 L C 1.112 177.952 176.870 -0.051 0.000 1.344 117 L CA -0.375 54.492 54.840 0.046 0.000 1.245 117 L CB -0.691 41.472 42.059 0.174 0.000 1.556 117 L HN 0.663 nan 8.230 nan 0.000 0.423 118 D N 0.022 120.389 120.400 -0.054 0.000 2.097 118 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 118 D C 1.414 177.641 176.300 -0.122 0.000 0.989 118 D CA 1.677 55.650 54.000 -0.044 0.000 0.827 118 D CB -0.154 40.715 40.800 0.116 0.000 0.966 118 D HN 0.494 nan 8.370 nan 0.000 0.456 119 D N 1.391 121.515 120.400 -0.461 0.000 2.123 119 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 119 D C 2.292 178.511 176.300 -0.136 0.000 0.992 119 D CA 0.809 54.449 54.000 -0.599 0.000 0.833 119 D CB -0.883 39.397 40.800 -0.866 0.000 0.954 119 D HN 0.391 nan 8.370 nan 0.000 0.455 120 I N -0.024 120.527 120.570 -0.031 0.000 2.394 120 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 120 I C 2.531 178.751 176.117 0.172 0.000 1.136 120 I CA 0.906 62.275 61.300 0.115 0.000 1.425 120 I CB -0.260 37.881 38.000 0.234 0.000 1.079 120 I HN -0.021 nan 8.210 nan 0.000 0.425 121 K N 1.261 121.673 120.400 0.021 0.000 2.002 121 K HA -0.146 4.173 4.320 -0.000 0.000 0.209 121 K C 1.992 178.626 176.600 0.057 0.000 1.048 121 K CA 1.479 57.732 56.287 -0.056 0.000 0.930 121 K CB -0.284 32.044 32.500 -0.285 0.000 0.714 121 K HN 0.032 nan 8.250 nan 0.000 0.438 122 V N 1.239 121.190 119.914 0.063 0.000 2.380 122 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 122 V C 2.192 178.338 176.094 0.086 0.000 1.063 122 V CA 1.800 64.158 62.300 0.097 0.000 1.055 122 V CB -0.423 31.508 31.823 0.180 0.000 0.657 122 V HN 0.325 nan 8.190 nan 0.000 0.455 123 L N -0.075 121.197 121.223 0.082 0.000 2.313 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 123 L C 1.504 178.423 176.870 0.082 0.000 1.119 123 L CA 0.744 55.624 54.840 0.067 0.000 0.809 123 L CB -0.392 41.696 42.059 0.048 0.000 0.933 123 L HN 0.364 nan 8.230 nan 0.000 0.449 124 N N 1.080 119.855 118.700 0.124 0.000 2.375 124 N HA 0.042 4.782 4.740 -0.000 0.000 0.220 124 N C 0.052 175.629 175.510 0.112 0.000 1.170 124 N CA 0.043 53.175 53.050 0.137 0.000 0.833 124 N CB 0.146 38.759 38.487 0.210 0.000 1.069 124 N HN 0.148 nan 8.380 nan 0.000 0.479 125 R N -0.156 120.394 120.500 0.084 0.000 3.741 125 R HA -0.214 4.126 4.340 -0.000 0.000 0.292 125 R C 0.097 176.439 176.300 0.070 0.000 1.176 125 R CA 0.850 56.990 56.100 0.066 0.000 0.794 125 R CB -1.501 28.830 30.300 0.052 0.000 1.213 125 R HN 0.447 nan 8.270 nan 0.000 0.494 126 E N -0.663 119.589 120.200 0.086 0.000 2.476 126 E HA 0.317 4.667 4.350 -0.000 0.000 0.199 126 E C 0.097 176.730 176.600 0.055 0.000 1.021 126 E CA 0.500 56.950 56.400 0.084 0.000 0.907 126 E CB 0.921 30.700 29.700 0.131 0.000 0.974 126 E HN 0.445 nan 8.360 nan 0.000 0.489 127 A N 0.579 123.427 122.820 0.046 0.000 2.594 127 A HA 0.369 4.689 4.320 -0.000 0.000 0.296 127 A C -0.159 177.448 177.584 0.038 0.000 1.056 127 A CA -0.879 51.179 52.037 0.034 0.000 0.693 127 A CB 0.747 19.758 19.000 0.018 0.000 1.278 127 A HN 0.057 nan 8.150 nan 0.000 0.408 128 T N -0.425 114.145 114.554 0.027 0.000 2.788 128 T HA 0.479 4.829 4.350 -0.000 0.000 0.287 128 T C 1.391 176.103 174.700 0.021 0.000 1.007 128 T CA 0.032 62.144 62.100 0.019 0.000 1.005 128 T CB 0.206 69.077 68.868 0.004 0.000 1.012 128 T HN 0.497 nan 8.240 nan 0.000 0.530 129 I N 1.316 121.881 120.570 -0.009 0.000 2.264 129 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 129 I C 2.168 178.263 176.117 -0.036 0.000 1.111 129 I CA 1.444 62.713 61.300 -0.051 0.000 1.382 129 I CB -0.539 37.327 38.000 -0.222 0.000 1.060 129 I HN 0.636 nan 8.210 nan 0.000 0.418 130 N N 0.723 119.405 118.700 -0.031 0.000 2.135 130 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 130 N C 1.679 177.194 175.510 0.008 0.000 1.027 130 N CA 1.036 54.077 53.050 -0.015 0.000 0.849 130 N CB -0.260 38.218 38.487 -0.016 0.000 1.002 130 N HN 0.308 nan 8.380 nan 0.000 0.425 131 E N 0.613 120.820 120.200 0.012 0.000 2.065 131 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 131 E C 1.912 178.527 176.600 0.025 0.000 1.016 131 E CA 1.434 57.846 56.400 0.020 0.000 0.818 131 E CB -0.216 29.496 29.700 0.020 0.000 0.749 131 E HN 0.415 nan 8.360 nan 0.000 0.453 132 A N 0.741 123.581 122.820 0.033 0.000 1.933 132 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 132 A C 2.234 179.850 177.584 0.054 0.000 1.175 132 A CA 1.863 53.924 52.037 0.040 0.000 0.628 132 A CB -0.604 18.449 19.000 0.088 0.000 0.814 132 A HN 0.258 nan 8.150 nan 0.000 0.444 133 S N -0.505 115.231 115.700 0.060 0.000 2.368 133 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 133 S C 2.090 176.721 174.600 0.052 0.000 1.029 133 S CA 1.825 60.063 58.200 0.063 0.000 0.988 133 S CB -0.311 62.915 63.200 0.044 0.000 0.838 133 S HN 0.590 nan 8.310 nan 0.000 0.462 134 K N 0.036 120.460 120.400 0.041 0.000 2.147 134 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 134 K C 2.193 178.825 176.600 0.053 0.000 1.049 134 K CA 1.575 57.888 56.287 0.043 0.000 0.936 134 K CB -0.184 32.338 32.500 0.036 0.000 0.722 134 K HN 0.470 nan 8.250 nan 0.000 0.446 135 M N -0.341 119.287 119.600 0.046 0.000 2.156 135 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 135 M C 2.177 178.511 176.300 0.056 0.000 1.067 135 M CA 1.391 56.720 55.300 0.049 0.000 1.131 135 M CB -0.033 32.576 32.600 0.016 0.000 1.368 135 M HN 0.026 nan 8.290 nan 0.000 0.416 136 S N 0.826 116.552 115.700 0.043 0.000 2.368 136 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 136 S C 1.637 176.274 174.600 0.063 0.000 1.030 136 S CA 1.264 59.490 58.200 0.044 0.000 0.999 136 S CB -0.517 62.712 63.200 0.048 0.000 0.844 136 S HN 0.424 nan 8.310 nan 0.000 0.459 137 N N 1.810 120.551 118.700 0.068 0.000 2.058 137 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 137 N C 1.287 176.845 175.510 0.080 0.000 1.037 137 N CA 1.337 54.429 53.050 0.070 0.000 0.848 137 N CB -0.754 37.771 38.487 0.063 0.000 1.021 137 N HN 0.287 nan 8.380 nan 0.000 0.422 138 D N 0.697 121.156 120.400 0.098 0.000 2.116 138 D HA -0.148 4.491 4.640 -0.000 0.000 0.193 138 D C 2.045 178.498 176.300 0.254 0.000 0.998 138 D CA 0.518 54.603 54.000 0.142 0.000 0.836 138 D CB -0.491 40.423 40.800 0.189 0.000 0.951 138 D HN 0.105 nan 8.370 nan 0.000 0.449 139 L N 0.571 121.938 121.223 0.240 0.000 1.990 139 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 139 L C 2.300 179.294 176.870 0.206 0.000 1.072 139 L CA 1.658 56.653 54.840 0.259 0.000 0.755 139 L CB -0.675 41.449 42.059 0.107 0.000 0.889 139 L HN 0.035 nan 8.230 nan 0.000 0.432 140 M N -0.910 118.749 119.600 0.098 0.000 2.108 140 M HA -0.303 4.177 4.480 -0.000 0.000 0.257 140 M C 2.185 178.501 176.300 0.027 0.000 1.071 140 M CA 1.984 57.301 55.300 0.029 0.000 1.093 140 M CB -0.491 32.116 32.600 0.012 0.000 1.345 140 M HN 0.243 nan 8.290 nan 0.000 0.403 141 K N -0.586 119.829 120.400 0.026 0.000 2.057 141 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 141 K C 1.769 178.331 176.600 -0.063 0.000 1.049 141 K CA 1.520 57.760 56.287 -0.078 0.000 0.931 141 K CB -0.312 32.096 32.500 -0.154 0.000 0.714 141 K HN 0.308 nan 8.250 nan 0.000 0.440 142 Y N 1.163 121.514 120.300 0.084 0.000 2.224 142 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 142 Y C 2.118 178.237 175.900 0.365 0.000 1.146 142 Y CA 1.054 59.292 58.100 0.229 0.000 1.182 142 Y CB -0.258 38.369 38.460 0.279 0.000 0.983 142 Y HN -0.008 nan 8.280 nan 0.000 0.524 143 I N -0.655 120.158 120.570 0.405 0.000 2.163 143 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 143 I C 2.031 178.420 176.117 0.454 0.000 1.081 143 I CA 1.260 62.796 61.300 0.392 0.000 1.353 143 I CB -0.512 37.536 38.000 0.081 0.000 1.054 143 I HN 0.159 nan 8.210 nan 0.000 0.407 144 L N 0.648 121.971 121.223 0.166 0.000 2.191 144 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 144 L C 2.797 179.715 176.870 0.080 0.000 1.103 144 L CA 0.949 55.849 54.840 0.100 0.000 0.769 144 L CB -0.717 41.283 42.059 -0.099 0.000 0.908 144 L HN 0.257 nan 8.230 nan 0.000 0.438 145 A N 0.116 122.936 122.820 -0.001 0.000 1.978 145 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 145 A C 1.959 179.443 177.584 -0.167 0.000 1.170 145 A CA 1.503 53.406 52.037 -0.223 0.000 0.636 145 A CB -0.868 17.840 19.000 -0.487 0.000 0.810 145 A HN 0.377 nan 8.150 nan 0.000 0.448 146 F N -0.107 119.845 119.950 0.003 0.000 2.494 146 F HA 0.164 4.691 4.527 0.000 0.000 0.298 146 F C 1.757 177.416 175.800 -0.235 0.000 1.106 146 F CA 0.993 58.919 58.000 -0.122 0.000 1.452 146 F CB -0.413 38.435 39.000 -0.253 0.000 1.085 146 F HN 0.389 nan 8.300 nan 0.000 0.569 147 G N 0.578 109.404 108.800 0.044 0.000 2.473 147 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.289 147 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.289 147 G C -0.111 174.785 174.900 -0.008 0.000 1.084 147 G CA -0.626 44.493 45.100 0.032 0.000 1.215 147 G HN 0.194 nan 8.290 nan 0.000 0.527 148 F N -0.046 119.961 119.950 0.095 0.000 2.368 148 F HA 0.420 4.946 4.527 -0.000 0.000 0.308 148 F C 1.151 177.006 175.800 0.091 0.000 1.198 148 F CA -0.525 57.521 58.000 0.077 0.000 1.130 148 F CB 0.521 39.557 39.000 0.060 0.000 1.300 148 F HN 0.237 nan 8.300 nan 0.000 0.537 149 N N 1.431 120.311 118.700 0.299 0.000 2.421 149 N HA -0.009 4.731 4.740 -0.000 0.000 0.260 149 N C 0.491 176.149 175.510 0.246 0.000 1.173 149 N CA 0.281 53.459 53.050 0.213 0.000 0.960 149 N CB 0.069 38.649 38.487 0.156 0.000 1.273 149 N HN 0.544 nan 8.380 nan 0.000 0.497 150 E N 1.385 121.741 120.200 0.260 0.000 2.338 150 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 150 E C 0.069 176.825 176.600 0.259 0.000 1.007 150 E CA 0.662 57.258 56.400 0.327 0.000 0.849 150 E CB 0.290 30.222 29.700 0.388 0.000 0.774 150 E HN 0.592 nan 8.360 nan 0.000 0.506 151 D N 0.862 121.369 120.400 0.179 0.000 2.312 151 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 151 D C 0.747 177.130 176.300 0.138 0.000 0.964 151 D CA 0.945 55.024 54.000 0.132 0.000 0.877 151 D CB 0.158 41.013 40.800 0.091 0.000 0.924 151 D HN 0.112 nan 8.370 nan 0.000 0.515 152 K N -0.072 120.421 120.400 0.155 0.000 2.676 152 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 152 K C -0.483 176.201 176.600 0.139 0.000 1.084 152 K CA -0.049 56.321 56.287 0.138 0.000 1.057 152 K CB 1.361 33.933 32.500 0.120 0.000 0.791 152 K HN -0.155 nan 8.250 nan 0.000 0.484 153 T N 1.024 115.687 114.554 0.183 0.000 2.847 153 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 153 T C -1.456 173.400 174.700 0.260 0.000 0.998 153 T CA -0.518 61.653 62.100 0.118 0.000 0.967 153 T CB 0.705 69.579 68.868 0.009 0.000 0.954 153 T HN 0.070 nan 8.240 nan 0.000 0.441 154 F N 5.090 125.022 119.950 -0.030 0.000 2.375 154 F HA 0.654 5.181 4.527 -0.000 0.000 0.361 154 F C -1.013 174.814 175.800 0.045 0.000 1.117 154 F CA -1.775 56.251 58.000 0.043 0.000 1.037 154 F CB 0.289 39.166 39.000 -0.205 0.000 1.192 154 F HN 0.440 nan 8.300 nan 0.000 0.452 155 I N 8.379 128.810 120.570 -0.231 0.000 2.362 155 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 155 I C -1.107 174.769 176.117 -0.402 0.000 0.994 155 I CA -0.932 60.166 61.300 -0.336 0.000 1.158 155 I CB 1.038 38.928 38.000 -0.183 0.000 1.315 155 I HN 0.564 nan 8.210 nan 0.000 0.451 156 Y N 3.111 123.108 120.300 -0.506 0.000 2.581 156 Y HA 0.808 5.357 4.550 -0.000 0.000 0.345 156 Y C -0.320 175.529 175.900 -0.086 0.000 1.036 156 Y CA -1.260 56.626 58.100 -0.358 0.000 1.042 156 Y CB 1.207 39.320 38.460 -0.578 0.000 1.289 156 Y HN 0.524 nan 8.280 nan 0.000 0.471 157 T N -1.244 113.446 114.554 0.227 0.000 2.895 157 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 157 T C 0.026 174.986 174.700 0.433 0.000 1.014 157 T CA -0.485 61.741 62.100 0.211 0.000 1.037 157 T CB 1.534 70.506 68.868 0.173 0.000 1.006 157 T HN 0.688 nan 8.240 nan 0.000 0.468 158 D N 0.798 121.405 120.400 0.345 0.000 2.092 158 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 158 D C 1.617 178.141 176.300 0.372 0.000 0.994 158 D CA 1.671 55.927 54.000 0.427 0.000 0.828 158 D CB -0.460 40.488 40.800 0.247 0.000 0.963 158 D HN 0.779 nan 8.370 nan 0.000 0.450 159 Y N 0.805 121.244 120.300 0.233 0.000 2.193 159 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 159 Y C 2.658 178.654 175.900 0.160 0.000 1.166 159 Y CA 1.181 59.356 58.100 0.126 0.000 1.181 159 Y CB 0.042 38.535 38.460 0.055 0.000 0.976 159 Y HN 0.051 nan 8.280 nan 0.000 0.520 160 Q N -0.718 119.297 119.800 0.357 0.000 2.187 160 Q HA -0.211 4.129 4.340 -0.000 0.000 0.199 160 Q C 1.245 177.424 176.000 0.298 0.000 0.957 160 Q CA 1.281 57.248 55.803 0.274 0.000 0.857 160 Q CB -0.217 28.665 28.738 0.239 0.000 0.929 160 Q HN 0.659 nan 8.270 nan 0.000 0.453 161 Y N -0.463 119.970 120.300 0.222 0.000 2.467 161 Y HA 0.145 4.695 4.550 -0.000 0.000 0.250 161 Y C 1.343 177.324 175.900 0.133 0.000 1.155 161 Y CA -0.661 57.511 58.100 0.120 0.000 1.249 161 Y CB -0.051 38.401 38.460 -0.015 0.000 1.146 161 Y HN 0.061 nan 8.280 nan 0.000 0.524 162 F N 0.328 120.296 119.950 0.030 0.000 2.091 162 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 162 F C 2.416 178.156 175.800 -0.099 0.000 1.103 162 F CA 2.265 60.262 58.000 -0.005 0.000 1.228 162 F CB -0.634 38.390 39.000 0.041 0.000 0.984 162 F HN 0.118 nan 8.300 nan 0.000 0.477 163 G N 0.091 108.947 108.800 0.092 0.000 2.469 163 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 163 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 163 G C 1.691 176.513 174.900 -0.131 0.000 1.150 163 G CA 0.895 46.005 45.100 0.018 0.000 0.763 163 G HN 0.218 nan 8.290 nan 0.000 0.561 164 K N -0.452 119.733 120.400 -0.360 0.000 2.442 164 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 164 K C 2.027 178.382 176.600 -0.409 0.000 1.044 164 K CA 0.768 56.795 56.287 -0.434 0.000 0.948 164 K CB -0.044 31.992 32.500 -0.773 0.000 0.762 164 K HN 0.500 nan 8.250 nan 0.000 0.472 165 M N -1.192 118.147 119.600 -0.435 0.000 2.279 165 M HA 0.015 4.495 4.480 -0.000 0.000 0.299 165 M C 1.517 177.670 176.300 -0.245 0.000 0.970 165 M CA 0.068 55.159 55.300 -0.348 0.000 1.065 165 M CB 0.275 32.640 32.600 -0.393 0.000 1.669 165 M HN -0.065 nan 8.290 nan 0.000 0.582 166 Y N 1.574 121.667 120.300 -0.346 0.000 2.145 166 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 166 Y C 1.983 177.806 175.900 -0.129 0.000 1.145 166 Y CA 2.012 59.943 58.100 -0.282 0.000 1.148 166 Y CB -0.398 38.008 38.460 -0.090 0.000 0.981 166 Y HN 0.151 nan 8.280 nan 0.000 0.507 167 R N -0.494 119.861 120.500 -0.242 0.000 2.133 167 R HA -0.219 4.121 4.340 -0.000 0.000 0.245 167 R C 2.607 178.769 176.300 -0.230 0.000 1.137 167 R CA 2.581 58.514 56.100 -0.279 0.000 0.947 167 R CB -1.140 29.086 30.300 -0.124 0.000 0.865 167 R HN 0.535 nan 8.270 nan 0.000 0.437 168 T N -1.240 113.229 114.554 -0.141 0.000 3.067 168 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 168 T C 1.802 176.488 174.700 -0.024 0.000 1.110 168 T CA 0.507 62.581 62.100 -0.044 0.000 1.113 168 T CB -0.101 68.742 68.868 -0.041 0.000 0.917 168 T HN 0.155 nan 8.240 nan 0.000 0.499 169 I N 2.363 122.876 120.570 -0.096 0.000 2.142 169 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 169 I C 3.045 179.133 176.117 -0.049 0.000 1.078 169 I CA 1.662 62.939 61.300 -0.038 0.000 1.343 169 I CB -0.483 37.490 38.000 -0.044 0.000 1.046 169 I HN 0.456 nan 8.210 nan 0.000 0.405 170 S N 1.042 116.609 115.700 -0.221 0.000 2.400 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 170 S C 1.963 176.501 174.600 -0.103 0.000 1.025 170 S CA 1.017 59.091 58.200 -0.209 0.000 0.993 170 S CB -0.655 62.271 63.200 -0.457 0.000 0.808 170 S HN 0.233 nan 8.310 nan 0.000 0.478 171 L N 1.459 122.625 121.223 -0.095 0.000 2.046 171 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 171 L C 2.783 179.622 176.870 -0.052 0.000 1.077 171 L CA 1.084 55.880 54.840 -0.073 0.000 0.747 171 L CB -1.058 40.964 42.059 -0.061 0.000 0.896 171 L HN 0.244 nan 8.230 nan 0.000 0.432 172 V N -0.661 119.257 119.914 0.007 0.000 2.343 172 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 172 V C 2.402 178.532 176.094 0.060 0.000 1.051 172 V CA 1.537 63.867 62.300 0.050 0.000 1.036 172 V CB -0.542 31.368 31.823 0.145 0.000 0.654 172 V HN 0.485 nan 8.190 nan 0.000 0.451 173 E N 0.129 120.367 120.200 0.064 0.000 2.038 173 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 173 E C 2.309 178.941 176.600 0.054 0.000 1.000 173 E CA 1.476 57.924 56.400 0.081 0.000 0.803 173 E CB -0.239 29.515 29.700 0.089 0.000 0.750 173 E HN 0.494 nan 8.360 nan 0.000 0.448 174 K N 0.473 120.882 120.400 0.016 0.000 2.113 174 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 174 K C 1.899 178.499 176.600 -0.001 0.000 1.047 174 K CA 1.265 57.553 56.287 0.000 0.000 0.928 174 K CB -0.055 32.426 32.500 -0.032 0.000 0.716 174 K HN 0.084 nan 8.250 nan 0.000 0.446 175 A N 0.475 123.288 122.820 -0.012 0.000 2.178 175 A HA -0.006 4.314 4.320 -0.000 0.000 0.211 175 A C 0.822 178.417 177.584 0.018 0.000 1.157 175 A CA 0.843 52.865 52.037 -0.024 0.000 0.780 175 A CB -0.055 18.900 19.000 -0.075 0.000 0.828 175 A HN 0.420 nan 8.150 nan 0.000 0.476 176 T N -1.462 113.127 114.554 0.059 0.000 2.772 176 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 176 T C -0.177 174.594 174.700 0.119 0.000 0.994 176 T CA -0.092 62.066 62.100 0.096 0.000 0.951 176 T CB 1.217 70.169 68.868 0.141 0.000 0.933 176 T HN 0.587 nan 8.240 nan 0.000 0.447 177 A N 3.692 126.580 122.820 0.113 0.000 2.371 177 A HA 0.431 4.750 4.320 -0.000 0.000 0.257 177 A C 0.791 178.492 177.584 0.196 0.000 1.089 177 A CA -0.724 51.396 52.037 0.138 0.000 0.794 177 A CB -0.044 19.018 19.000 0.104 0.000 1.029 177 A HN 1.043 nan 8.150 nan 0.000 0.488 178 Y N 2.889 123.259 120.300 0.116 0.000 2.165 178 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 178 Y C 2.119 178.130 175.900 0.185 0.000 1.155 178 Y CA 2.908 61.103 58.100 0.159 0.000 1.164 178 Y CB -0.245 38.288 38.460 0.122 0.000 0.978 178 Y HN 0.861 nan 8.280 nan 0.000 0.513 179 N N -0.172 118.555 118.700 0.045 0.000 2.289 179 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 179 N C 1.469 176.959 175.510 -0.033 0.000 1.016 179 N CA 1.735 54.756 53.050 -0.049 0.000 0.872 179 N CB -1.168 37.355 38.487 0.060 0.000 0.973 179 N HN 0.325 nan 8.380 nan 0.000 0.433 180 V N -0.430 119.501 119.914 0.027 0.000 2.759 180 V HA -0.037 4.083 4.120 -0.000 0.000 0.256 180 V C 1.983 178.124 176.094 0.078 0.000 1.080 180 V CA 0.978 63.309 62.300 0.052 0.000 1.101 180 V CB -0.124 31.742 31.823 0.072 0.000 0.698 180 V HN 0.266 nan 8.190 nan 0.000 0.477 181 V N -1.203 118.764 119.914 0.089 0.000 3.307 181 V HA 0.030 4.150 4.120 -0.000 0.000 0.244 181 V C 2.525 178.700 176.094 0.134 0.000 1.196 181 V CA 1.254 63.693 62.300 0.232 0.000 1.132 181 V CB 0.260 32.328 31.823 0.409 0.000 0.875 181 V HN 0.555 nan 8.190 nan 0.000 0.468 182 Q N 0.442 120.161 119.800 -0.135 0.000 2.594 182 Q HA -0.067 4.273 4.340 -0.000 0.000 0.219 182 Q C -0.862 175.064 176.000 -0.124 0.000 0.980 182 Q CA 1.316 56.987 55.803 -0.220 0.000 0.962 182 Q CB -1.316 27.010 28.738 -0.688 0.000 0.987 182 Q HN 0.662 nan 8.270 nan 0.000 0.553 183 P HA 0.140 nan 4.420 nan 0.000 0.218 183 P C 0.988 178.217 177.300 -0.118 0.000 1.140 183 P CA -0.036 63.022 63.100 -0.070 0.000 0.883 183 P CB -0.038 31.646 31.700 -0.026 0.000 0.828 184 F N 0.002 119.796 119.950 -0.261 0.000 2.293 184 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 184 F C 0.268 175.595 175.800 -0.788 0.000 1.086 184 F CA 0.971 58.676 58.000 -0.491 0.000 1.375 184 F CB -0.063 38.594 39.000 -0.571 0.000 1.045 184 F HN -0.287 nan 8.300 nan 0.000 0.516 185 F N -0.446 119.271 119.950 -0.389 0.000 2.507 185 F HA 0.326 4.853 4.527 -0.000 0.000 0.327 185 F C 0.380 175.841 175.800 -0.566 0.000 1.068 185 F CA -1.258 56.372 58.000 -0.617 0.000 0.965 185 F CB 0.345 38.739 39.000 -1.011 0.000 1.192 185 F HN -0.372 nan 8.300 nan 0.000 0.476 186 N N 2.603 121.188 118.700 -0.192 0.000 3.124 186 N HA 0.179 4.918 4.740 -0.000 0.000 0.284 186 N C -1.021 174.537 175.510 0.080 0.000 1.209 186 N CA -0.045 52.962 53.050 -0.070 0.000 1.149 186 N CB -0.113 38.357 38.487 -0.028 0.000 1.434 186 N HN 0.452 nan 8.380 nan 0.000 0.529 187 F N 0.361 120.419 119.950 0.180 0.000 2.504 187 F HA 0.034 4.561 4.527 -0.000 0.000 0.369 187 F C 1.715 177.668 175.800 0.256 0.000 1.082 187 F CA -0.128 58.009 58.000 0.228 0.000 1.216 187 F CB 1.094 40.297 39.000 0.339 0.000 1.108 187 F HN 0.249 nan 8.300 nan 0.000 0.554 188 E N 2.697 123.152 120.200 0.424 0.000 2.538 188 E HA -0.045 4.305 4.350 -0.000 0.000 0.207 188 E C 0.316 177.138 176.600 0.370 0.000 1.002 188 E CA -0.122 56.478 56.400 0.334 0.000 0.952 188 E CB 0.164 29.982 29.700 0.198 0.000 1.031 188 E HN 0.787 nan 8.360 nan 0.000 0.476 189 Y N -1.038 119.347 120.300 0.142 0.000 4.776 189 Y HA -0.400 4.150 4.550 -0.000 0.000 0.268 189 Y C 1.215 177.129 175.900 0.023 0.000 0.987 189 Y CA 1.445 59.574 58.100 0.049 0.000 1.944 189 Y CB -2.176 36.313 38.460 0.048 0.000 1.281 189 Y HN 0.137 nan 8.280 nan 0.000 0.480 190 S N -0.764 114.712 115.700 -0.373 0.000 2.503 190 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 190 S C 0.430 174.965 174.600 -0.108 0.000 0.999 190 S CA 0.324 58.346 58.200 -0.297 0.000 0.914 190 S CB 0.028 63.072 63.200 -0.261 0.000 0.782 190 S HN 0.490 nan 8.310 nan 0.000 0.520 191 D N 3.798 124.185 120.400 -0.022 0.000 2.449 191 D HA 0.141 4.781 4.640 -0.000 0.000 0.236 191 D C 0.233 176.510 176.300 -0.038 0.000 1.149 191 D CA 0.373 54.381 54.000 0.012 0.000 0.878 191 D CB 0.259 41.114 40.800 0.091 0.000 1.198 191 D HN 0.705 nan 8.370 nan 0.000 0.446 192 N N 1.149 119.826 118.700 -0.038 0.000 2.508 192 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 192 N C 1.293 176.750 175.510 -0.088 0.000 1.216 192 N CA -0.364 52.654 53.050 -0.052 0.000 0.943 192 N CB 0.658 39.126 38.487 -0.031 0.000 1.113 192 N HN 0.414 nan 8.380 nan 0.000 0.447 193 I N 0.570 121.093 120.570 -0.079 0.000 2.113 193 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 193 I C 2.245 178.301 176.117 -0.100 0.000 1.057 193 I CA 2.142 63.388 61.300 -0.091 0.000 1.314 193 I CB -0.822 37.145 38.000 -0.056 0.000 1.022 193 I HN 0.915 nan 8.210 nan 0.000 0.408 194 G N 0.105 108.865 108.800 -0.067 0.000 2.418 194 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 194 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 194 G C 1.689 176.541 174.900 -0.080 0.000 1.158 194 G CA 0.881 45.951 45.100 -0.050 0.000 0.771 194 G HN 0.326 nan 8.290 nan 0.000 0.545 195 K N -0.050 120.287 120.400 -0.105 0.000 2.063 195 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 195 K C 2.489 178.839 176.600 -0.417 0.000 1.048 195 K CA 0.979 57.180 56.287 -0.143 0.000 0.928 195 K CB -0.253 32.203 32.500 -0.074 0.000 0.713 195 K HN 0.348 nan 8.250 nan 0.000 0.442 196 L N -0.276 120.611 121.223 -0.560 0.000 2.093 196 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 196 L C 2.422 179.081 176.870 -0.352 0.000 1.085 196 L CA 1.145 55.480 54.840 -0.841 0.000 0.755 196 L CB -0.464 41.312 42.059 -0.471 0.000 0.904 196 L HN 0.236 nan 8.230 nan 0.000 0.435 197 A N -0.498 122.231 122.820 -0.153 0.000 2.169 197 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 197 A C 2.391 180.010 177.584 0.058 0.000 1.153 197 A CA 0.900 52.939 52.037 0.002 0.000 0.756 197 A CB -0.264 18.762 19.000 0.043 0.000 0.813 197 A HN 0.373 nan 8.150 nan 0.000 0.471 198 S N 1.542 117.247 115.700 0.009 0.000 2.378 198 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 198 S C -0.363 174.316 174.600 0.131 0.000 1.052 198 S CA 1.976 60.215 58.200 0.066 0.000 1.084 198 S CB -1.805 61.399 63.200 0.007 0.000 0.950 198 S HN 0.476 nan 8.310 nan 0.000 0.440 199 P HA -0.093 nan 4.420 nan 0.000 0.217 199 P C 1.538 179.057 177.300 0.365 0.000 1.148 199 P CA 1.391 64.665 63.100 0.290 0.000 0.834 199 P CB -0.229 31.703 31.700 0.385 0.000 0.783 200 S N -0.567 115.294 115.700 0.269 0.000 2.359 200 S HA -0.198 4.271 4.470 -0.000 0.000 0.223 200 S C 1.823 176.575 174.600 0.253 0.000 1.039 200 S CA 1.429 59.776 58.200 0.245 0.000 1.042 200 S CB -1.206 62.119 63.200 0.208 0.000 0.915 200 S HN 0.146 nan 8.310 nan 0.000 0.439 201 I N 1.242 121.970 120.570 0.264 0.000 2.335 201 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 201 I C 2.269 178.567 176.117 0.302 0.000 1.129 201 I CA 1.243 62.712 61.300 0.282 0.000 1.402 201 I CB -0.340 37.861 38.000 0.336 0.000 1.069 201 I HN 0.313 nan 8.210 nan 0.000 0.424 202 M N -0.466 119.331 119.600 0.329 0.000 2.388 202 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 202 M C 2.366 178.888 176.300 0.369 0.000 1.088 202 M CA 1.741 57.272 55.300 0.385 0.000 1.134 202 M CB -0.482 32.368 32.600 0.418 0.000 1.384 202 M HN 0.422 nan 8.290 nan 0.000 0.447 203 T N -1.614 113.128 114.554 0.313 0.000 2.983 203 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 203 T C 1.936 176.719 174.700 0.139 0.000 1.037 203 T CA 0.716 62.907 62.100 0.151 0.000 1.142 203 T CB -0.253 68.680 68.868 0.108 0.000 0.876 203 T HN 0.259 nan 8.240 nan 0.000 0.455 204 A N 2.317 125.280 122.820 0.239 0.000 2.024 204 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 204 A C 2.567 180.234 177.584 0.137 0.000 1.164 204 A CA 2.062 54.270 52.037 0.285 0.000 0.643 204 A CB -1.165 17.938 19.000 0.172 0.000 0.806 204 A HN 0.808 nan 8.150 nan 0.000 0.451 205 S N -0.915 114.820 115.700 0.058 0.000 2.603 205 S HA 0.081 4.551 4.470 -0.000 0.000 0.229 205 S C 1.139 175.496 174.600 -0.406 0.000 0.972 205 S CA 0.920 59.115 58.200 -0.008 0.000 0.935 205 S CB -0.479 62.892 63.200 0.285 0.000 0.769 205 S HN 0.551 nan 8.310 nan 0.000 0.536 206 M N 0.764 120.054 119.600 -0.518 0.000 2.549 206 M HA 0.431 4.911 4.480 -0.000 0.000 0.273 206 M C -1.200 174.671 176.300 -0.716 0.000 1.213 206 M CA -0.033 54.824 55.300 -0.739 0.000 0.976 206 M CB 0.051 32.194 32.600 -0.763 0.000 1.457 206 M HN 0.163 nan 8.290 nan 0.000 0.485 207 F N -0.890 119.083 119.950 0.039 0.000 2.556 207 F HA 0.281 4.808 4.527 -0.000 0.000 0.314 207 F C 1.334 177.163 175.800 0.047 0.000 1.106 207 F CA -1.178 56.796 58.000 -0.043 0.000 0.911 207 F CB 1.507 40.299 39.000 -0.346 0.000 1.190 207 F HN 0.020 nan 8.300 nan 0.000 0.448 208 S N 0.757 116.613 115.700 0.260 0.000 2.400 208 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 208 S C 1.498 176.185 174.600 0.146 0.000 1.025 208 S CA 1.455 59.768 58.200 0.188 0.000 0.993 208 S CB -0.349 62.784 63.200 -0.112 0.000 0.808 208 S HN 0.750 nan 8.310 nan 0.000 0.478 209 Q N 1.467 121.210 119.800 -0.096 0.000 2.308 209 Q HA 0.048 4.388 4.340 -0.000 0.000 0.209 209 Q C 2.168 178.088 176.000 -0.133 0.000 0.985 209 Q CA 1.540 57.242 55.803 -0.169 0.000 0.881 209 Q CB -0.579 27.873 28.738 -0.476 0.000 0.917 209 Q HN 0.653 nan 8.270 nan 0.000 0.443 210 S N -0.804 114.768 115.700 -0.214 0.000 2.561 210 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 210 S C -0.385 173.974 174.600 -0.402 0.000 0.977 210 S CA 0.333 58.295 58.200 -0.397 0.000 0.926 210 S CB 0.131 62.929 63.200 -0.671 0.000 0.769 210 S HN 0.350 nan 8.310 nan 0.000 0.533 211 Y N 0.846 121.274 120.300 0.214 0.000 2.480 211 Y HA 0.274 4.824 4.550 -0.000 0.000 0.356 211 Y C 1.313 177.349 175.900 0.227 0.000 0.922 211 Y CA -1.194 57.082 58.100 0.293 0.000 1.146 211 Y CB -0.375 38.194 38.460 0.182 0.000 1.185 211 Y HN 0.142 nan 8.280 nan 0.000 0.624 212 S N -2.244 113.596 115.700 0.234 0.000 2.474 212 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 212 S C 1.633 176.232 174.600 -0.002 0.000 0.997 212 S CA 1.495 59.765 58.200 0.117 0.000 0.949 212 S CB -0.365 62.875 63.200 0.066 0.000 0.766 212 S HN 0.704 nan 8.310 nan 0.000 0.517 213 H N 0.591 119.549 119.070 -0.186 0.000 2.495 213 H HA 0.160 4.716 4.556 -0.000 0.000 0.287 213 H C 0.882 175.691 175.328 -0.865 0.000 1.033 213 H CA 1.192 56.846 56.048 -0.656 0.000 1.307 213 H CB -0.198 28.786 29.762 -1.297 0.000 1.401 213 H HN 0.528 nan 8.280 nan 0.000 0.555 214 F N -1.774 117.818 119.950 -0.597 0.000 2.694 214 F HA 0.260 4.787 4.527 -0.000 0.000 0.292 214 F C -0.353 174.835 175.800 -1.019 0.000 1.121 214 F CA -0.276 57.151 58.000 -0.955 0.000 1.352 214 F CB 0.622 38.856 39.000 -1.275 0.000 1.107 214 F HN -0.086 nan 8.300 nan 0.000 0.597 215 F N -1.176 118.786 119.950 0.020 0.000 2.576 215 F HA 0.429 4.956 4.527 -0.000 0.000 0.313 215 F C 0.851 176.639 175.800 -0.019 0.000 1.078 215 F CA -1.076 56.929 58.000 0.009 0.000 0.921 215 F CB 1.681 40.710 39.000 0.047 0.000 1.232 215 F HN -0.401 nan 8.300 nan 0.000 0.459 216 S N -0.754 115.052 115.700 0.178 0.000 2.575 216 S HA 0.164 4.634 4.470 -0.000 0.000 0.230 216 S C 0.304 174.951 174.600 0.078 0.000 1.062 216 S CA -0.098 58.150 58.200 0.081 0.000 0.913 216 S CB 0.381 63.597 63.200 0.027 0.000 0.837 216 S HN 0.455 nan 8.310 nan 0.000 0.487 217 S N 2.392 118.148 115.700 0.092 0.000 2.718 217 S HA 0.581 5.051 4.470 -0.000 0.000 0.300 217 S C -2.777 171.848 174.600 0.043 0.000 1.117 217 S CA -1.232 57.000 58.200 0.053 0.000 1.002 217 S CB 0.464 63.683 63.200 0.032 0.000 1.092 217 S HN 0.032 nan 8.310 nan 0.000 0.542 218 P HA 0.332 nan 4.420 nan 0.000 0.267 218 P C -1.457 175.799 177.300 -0.073 0.000 1.200 218 P CA 0.011 63.100 63.100 -0.018 0.000 0.772 218 P CB 0.280 31.986 31.700 0.010 0.000 0.855 219 A N 2.695 125.421 122.820 -0.156 0.000 2.381 219 A HA 0.443 4.763 4.320 -0.000 0.000 0.299 219 A C -0.145 177.371 177.584 -0.114 0.000 1.049 219 A CA -0.783 51.114 52.037 -0.234 0.000 0.715 219 A CB 1.196 19.784 19.000 -0.687 0.000 1.222 219 A HN 0.369 nan 8.150 nan 0.000 0.428 220 R N 0.303 120.748 120.500 -0.091 0.000 2.698 220 R HA 0.138 4.478 4.340 -0.000 0.000 0.266 220 R C -0.435 175.776 176.300 -0.149 0.000 1.026 220 R CA 0.410 56.479 56.100 -0.051 0.000 1.102 220 R CB 0.682 30.970 30.300 -0.020 0.000 0.978 220 R HN 0.734 nan 8.270 nan 0.000 0.436 221 C N 5.505 124.650 119.300 -0.258 0.000 2.345 221 C HA 0.423 4.883 4.460 -0.000 0.000 0.323 221 C C -0.657 174.076 174.990 -0.429 0.000 1.276 221 C CA -0.956 57.651 59.018 -0.685 0.000 1.543 221 C CB 0.448 27.740 27.740 -0.746 0.000 2.211 221 C HN 0.639 nan 8.230 nan 0.000 0.493 222 L N 8.437 129.325 121.223 -0.559 0.000 2.283 222 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 222 L C -0.429 176.216 176.870 -0.375 0.000 1.033 222 L CA 0.108 54.551 54.840 -0.660 0.000 0.848 222 L CB 0.803 42.071 42.059 -1.319 0.000 1.226 222 L HN 0.553 nan 8.230 nan 0.000 0.429 223 V N 5.966 125.731 119.914 -0.249 0.000 2.686 223 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 223 V C 0.335 176.336 176.094 -0.155 0.000 1.057 223 V CA -0.570 61.694 62.300 -0.059 0.000 1.012 223 V CB 1.553 33.440 31.823 0.107 0.000 1.006 223 V HN 0.597 nan 8.190 nan 0.000 0.477 224 L N 3.996 125.190 121.223 -0.049 0.000 2.329 224 L HA 0.763 5.103 4.340 -0.000 0.000 0.279 224 L C -0.697 176.235 176.870 0.103 0.000 1.014 224 L CA -0.238 54.633 54.840 0.053 0.000 0.814 224 L CB 1.796 43.947 42.059 0.153 0.000 1.257 224 L HN 0.628 nan 8.230 nan 0.000 0.424 225 D N 0.312 120.773 120.400 0.101 0.000 2.683 225 D HA 0.106 4.746 4.640 -0.000 0.000 0.246 225 D C -1.248 174.934 176.300 -0.197 0.000 1.238 225 D CA -0.343 53.687 54.000 0.050 0.000 0.759 225 D CB 2.373 43.249 40.800 0.127 0.000 1.349 225 D HN 0.322 nan 8.370 nan 0.000 0.426 226 S N 1.227 116.716 115.700 -0.352 0.000 2.564 226 S HA 0.127 4.597 4.470 -0.000 0.000 0.278 226 S C 1.717 176.259 174.600 -0.097 0.000 1.333 226 S CA -0.368 57.422 58.200 -0.682 0.000 1.048 226 S CB 0.388 63.382 63.200 -0.343 0.000 0.900 226 S HN 0.459 nan 8.310 nan 0.000 0.505 227 I N 5.096 125.606 120.570 -0.100 0.000 2.315 227 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 227 I C 2.355 178.439 176.117 -0.055 0.000 1.125 227 I CA 1.799 63.069 61.300 -0.050 0.000 1.392 227 I CB -0.302 37.647 38.000 -0.085 0.000 1.065 227 I HN 0.931 nan 8.210 nan 0.000 0.424 228 K N 0.512 120.882 120.400 -0.050 0.000 2.277 228 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 228 K C 0.686 177.326 176.600 0.066 0.000 1.044 228 K CA 2.147 58.407 56.287 -0.045 0.000 0.932 228 K CB -0.216 32.253 32.500 -0.052 0.000 0.726 228 K HN 0.486 nan 8.250 nan 0.000 0.473 229 N N -0.156 118.661 118.700 0.196 0.000 2.235 229 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 229 N C 0.945 176.681 175.510 0.377 0.000 1.177 229 N CA 0.156 53.451 53.050 0.408 0.000 0.874 229 N CB 0.992 39.760 38.487 0.467 0.000 1.097 229 N HN -0.045 nan 8.380 nan 0.000 0.518 230 V N 1.136 121.129 119.914 0.132 0.000 2.380 230 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 230 V C 2.376 178.523 176.094 0.087 0.000 1.063 230 V CA 1.710 63.977 62.300 -0.056 0.000 1.055 230 V CB -0.428 31.145 31.823 -0.418 0.000 0.657 230 V HN 0.349 nan 8.190 nan 0.000 0.455 231 Q N -1.085 118.774 119.800 0.097 0.000 2.084 231 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 231 Q C 2.221 178.168 176.000 -0.089 0.000 0.978 231 Q CA 1.909 57.744 55.803 0.052 0.000 0.844 231 Q CB -0.321 28.511 28.738 0.156 0.000 0.898 231 Q HN 0.650 nan 8.270 nan 0.000 0.426 232 F N 1.244 120.833 119.950 -0.601 0.000 2.161 232 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 232 F C 2.099 177.691 175.800 -0.346 0.000 1.089 232 F CA 1.579 59.066 58.000 -0.856 0.000 1.282 232 F CB -0.277 37.906 39.000 -1.361 0.000 1.010 232 F HN 0.184 nan 8.300 nan 0.000 0.485 233 H N -1.010 117.956 119.070 -0.174 0.000 2.423 233 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 233 H C 2.368 177.630 175.328 -0.110 0.000 1.075 233 H CA 1.439 57.407 56.048 -0.133 0.000 1.342 233 H CB -0.272 29.571 29.762 0.136 0.000 1.395 233 H HN 0.260 nan 8.280 nan 0.000 0.530 234 S N 0.520 116.241 115.700 0.035 0.000 2.402 234 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 234 S C 2.329 176.903 174.600 -0.043 0.000 1.021 234 S CA 0.477 58.683 58.200 0.009 0.000 0.974 234 S CB -0.014 63.192 63.200 0.011 0.000 0.800 234 S HN 0.309 nan 8.310 nan 0.000 0.484 235 I N 1.455 121.954 120.570 -0.118 0.000 2.163 235 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 235 I C 2.083 178.125 176.117 -0.125 0.000 1.081 235 I CA 1.318 62.548 61.300 -0.116 0.000 1.353 235 I CB -0.509 37.404 38.000 -0.145 0.000 1.054 235 I HN 0.248 nan 8.210 nan 0.000 0.407 236 I N 0.952 121.372 120.570 -0.250 0.000 2.248 236 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 236 I C 2.027 178.172 176.117 0.046 0.000 1.107 236 I CA 1.393 62.608 61.300 -0.143 0.000 1.373 236 I CB -0.529 37.293 38.000 -0.296 0.000 1.055 236 I HN 0.240 nan 8.210 nan 0.000 0.418 237 D N 0.531 120.948 120.400 0.029 0.000 2.123 237 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 237 D C 2.251 178.583 176.300 0.053 0.000 0.992 237 D CA 1.267 55.309 54.000 0.070 0.000 0.833 237 D CB -0.230 40.602 40.800 0.053 0.000 0.954 237 D HN 0.382 nan 8.370 nan 0.000 0.455 238 Q N -0.356 119.456 119.800 0.020 0.000 2.167 238 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 238 Q C 2.309 178.304 176.000 -0.008 0.000 0.970 238 Q CA 0.618 56.423 55.803 0.005 0.000 0.855 238 Q CB 0.059 28.797 28.738 -0.001 0.000 0.911 238 Q HN 0.353 nan 8.270 nan 0.000 0.438 239 I N 0.213 120.787 120.570 0.007 0.000 2.163 239 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 239 I C 2.392 178.459 176.117 -0.084 0.000 1.081 239 I CA 0.933 62.220 61.300 -0.021 0.000 1.353 239 I CB -0.490 37.535 38.000 0.042 0.000 1.054 239 I HN 0.176 nan 8.210 nan 0.000 0.407 240 A N 1.074 123.914 122.820 0.033 0.000 1.927 240 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 240 A C 2.440 179.977 177.584 -0.079 0.000 1.185 240 A CA 3.049 55.094 52.037 0.012 0.000 0.639 240 A CB -1.423 17.739 19.000 0.271 0.000 0.820 240 A HN 0.572 nan 8.150 nan 0.000 0.451 241 T N -2.016 112.514 114.554 -0.040 0.000 2.701 241 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 241 T C 1.888 176.518 174.700 -0.117 0.000 1.040 241 T CA 2.106 64.171 62.100 -0.058 0.000 1.147 241 T CB -1.550 67.303 68.868 -0.025 0.000 0.865 241 T HN 0.709 nan 8.240 nan 0.000 0.426 242 T N 0.081 114.561 114.554 -0.124 0.000 3.098 242 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 242 T C 1.578 176.135 174.700 -0.238 0.000 1.145 242 T CA 0.504 62.519 62.100 -0.142 0.000 1.092 242 T CB -0.568 68.238 68.868 -0.103 0.000 0.908 242 T HN 0.398 nan 8.240 nan 0.000 0.526 243 L N -0.037 120.955 121.223 -0.384 0.000 2.766 243 L HA 0.328 4.668 4.340 -0.000 0.000 0.242 243 L C 0.343 176.824 176.870 -0.647 0.000 1.136 243 L CA -0.255 54.184 54.840 -0.668 0.000 0.933 243 L CB -0.117 41.205 42.059 -1.228 0.000 1.241 243 L HN 0.165 nan 8.230 nan 0.000 0.522 244 N N -0.385 118.106 118.700 -0.348 0.000 2.741 244 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 244 N C -0.271 175.227 175.510 -0.020 0.000 1.115 244 N CA 0.912 53.866 53.050 -0.160 0.000 0.724 244 N CB -1.242 37.182 38.487 -0.105 0.000 1.090 244 N HN 0.123 nan 8.380 nan 0.000 0.558 245 F N 0.842 120.684 119.950 -0.180 0.000 2.362 245 F HA 0.476 5.002 4.527 -0.000 0.000 0.311 245 F C 1.671 177.460 175.800 -0.018 0.000 1.161 245 F CA -1.243 56.644 58.000 -0.188 0.000 1.085 245 F CB 0.295 38.921 39.000 -0.623 0.000 1.311 245 F HN -0.177 nan 8.300 nan 0.000 0.524 246 I N 1.089 121.850 120.570 0.319 0.000 2.371 246 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 246 I C 0.021 176.327 176.117 0.315 0.000 1.028 246 I CA -0.550 60.891 61.300 0.236 0.000 1.345 246 I CB 0.473 38.565 38.000 0.154 0.000 1.407 246 I HN 0.371 nan 8.210 nan 0.000 0.501 247 Q N 7.297 127.220 119.800 0.205 0.000 2.255 247 Q HA 0.111 4.451 4.340 -0.000 0.000 0.280 247 Q C -2.198 173.862 176.000 0.099 0.000 1.068 247 Q CA -1.484 54.423 55.803 0.173 0.000 0.911 247 Q CB 0.077 28.880 28.738 0.108 0.000 1.157 247 Q HN 0.319 nan 8.270 nan 0.000 0.380 248 P HA -0.038 nan 4.420 nan 0.000 0.271 248 P C -0.486 176.781 177.300 -0.055 0.000 1.220 248 P CA -0.144 62.919 63.100 -0.061 0.000 0.768 248 P CB 0.666 32.283 31.700 -0.139 0.000 0.848 249 T N 0.835 115.336 114.554 -0.087 0.000 2.884 249 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 249 T C -0.227 174.326 174.700 -0.245 0.000 0.998 249 T CA -0.302 61.726 62.100 -0.120 0.000 1.124 249 T CB 0.000 68.815 68.868 -0.089 0.000 0.931 249 T HN 0.082 nan 8.240 nan 0.000 0.531 250 V N 4.677 124.420 119.914 -0.286 0.000 2.760 250 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 250 V C -0.293 175.447 176.094 -0.590 0.000 1.077 250 V CA -0.995 60.979 62.300 -0.543 0.000 0.910 250 V CB 1.820 33.140 31.823 -0.839 0.000 1.008 250 V HN 0.904 nan 8.190 nan 0.000 0.424 251 L N 4.361 125.262 121.223 -0.537 0.000 2.322 251 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 251 L C -1.198 175.559 176.870 -0.188 0.000 1.014 251 L CA -0.248 54.450 54.840 -0.238 0.000 0.815 251 L CB 1.667 43.691 42.059 -0.060 0.000 1.247 251 L HN 0.472 nan 8.230 nan 0.000 0.421 252 F N 0.789 120.834 119.950 0.159 0.000 2.443 252 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 252 F C 0.414 176.133 175.800 -0.136 0.000 1.104 252 F CA -0.725 57.266 58.000 -0.015 0.000 1.013 252 F CB 1.208 40.146 39.000 -0.103 0.000 1.136 252 F HN 0.490 nan 8.300 nan 0.000 0.470 253 H N -0.269 118.647 119.070 -0.257 0.000 2.567 253 H HA 0.760 5.316 4.556 -0.000 0.000 0.345 253 H C -0.243 174.849 175.328 -0.394 0.000 1.169 253 H CA -1.204 54.431 56.048 -0.689 0.000 1.227 253 H CB 0.291 29.247 29.762 -1.342 0.000 1.607 253 H HN 0.677 nan 8.280 nan 0.000 0.534 254 K N 2.465 122.706 120.400 -0.265 0.000 2.380 254 K HA 0.184 4.504 4.320 -0.000 0.000 0.267 254 K C 0.403 177.030 176.600 0.046 0.000 0.990 254 K CA -0.340 55.805 56.287 -0.236 0.000 0.946 254 K CB -0.237 32.043 32.500 -0.368 0.000 0.937 254 K HN 0.676 nan 8.250 nan 0.000 0.491 255 M N 1.685 121.379 119.600 0.156 0.000 2.248 255 M HA 0.084 4.564 4.480 -0.000 0.000 0.345 255 M C -0.188 176.165 176.300 0.087 0.000 1.243 255 M CA -0.361 55.033 55.300 0.157 0.000 1.090 255 M CB 0.403 33.128 32.600 0.208 0.000 1.683 255 M HN 0.341 nan 8.290 nan 0.000 0.450 256 V N 7.396 127.351 119.914 0.069 0.000 2.408 256 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 256 V C -1.631 174.507 176.094 0.074 0.000 1.047 256 V CA -1.256 61.063 62.300 0.032 0.000 0.937 256 V CB 0.768 32.626 31.823 0.058 0.000 0.999 256 V HN 0.700 nan 8.190 nan 0.000 0.472 257 P HA 0.295 nan 4.420 nan 0.000 0.278 257 P C -0.306 177.011 177.300 0.028 0.000 1.238 257 P CA -0.399 62.722 63.100 0.034 0.000 0.794 257 P CB 1.088 32.789 31.700 0.002 0.000 0.955 258 L N 2.023 123.250 121.223 0.008 0.000 2.476 258 L HA 0.118 4.458 4.340 -0.000 0.000 0.255 258 L C 2.097 178.972 176.870 0.009 0.000 1.218 258 L CA -0.524 54.323 54.840 0.011 0.000 0.819 258 L CB -0.073 41.987 42.059 0.002 0.000 1.119 258 L HN 0.330 nan 8.230 nan 0.000 0.485 259 L N 0.356 121.597 121.223 0.030 0.000 2.633 259 L HA -0.083 4.257 4.340 -0.000 0.000 0.235 259 L C 1.722 178.651 176.870 0.098 0.000 1.163 259 L CA 0.402 55.276 54.840 0.056 0.000 0.859 259 L CB -0.257 41.832 42.059 0.049 0.000 0.973 259 L HN 0.635 nan 8.230 nan 0.000 0.451 260 S N -0.348 115.385 115.700 0.056 0.000 2.575 260 S HA 0.344 4.813 4.470 -0.000 0.000 0.215 260 S C 0.861 175.410 174.600 -0.086 0.000 0.966 260 S CA 0.415 58.659 58.200 0.074 0.000 0.911 260 S CB 0.299 63.506 63.200 0.012 0.000 0.780 260 S HN 0.564 nan 8.310 nan 0.000 0.514 261 G N 0.157 108.852 108.800 -0.176 0.000 2.907 261 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 261 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 261 G C 0.036 174.758 174.900 -0.296 0.000 1.115 261 G CA -0.664 44.196 45.100 -0.399 0.000 0.760 261 G HN 0.723 nan 8.290 nan 0.000 0.620 262 V N -0.142 119.614 119.914 -0.264 0.000 0.511 262 V HA -0.352 3.768 4.120 -0.000 0.000 0.092 262 V C 2.556 178.433 176.094 -0.363 0.000 2.268 262 V CA 3.189 65.345 62.300 -0.240 0.000 3.585 262 V CB -1.822 29.852 31.823 -0.248 0.000 0.872 262 V HN 2.682 nan 8.190 nan 0.000 0.913 263 T N -2.187 112.063 114.554 -0.506 0.000 3.069 263 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 263 T C 0.265 174.294 174.700 -1.118 0.000 1.053 263 T CA 0.528 62.195 62.100 -0.722 0.000 0.964 263 T CB 0.044 68.636 68.868 -0.459 0.000 1.005 263 T HN 0.576 nan 8.240 nan 0.000 0.532 264 K N 0.977 120.863 120.400 -0.858 0.000 2.235 264 K HA 0.481 4.801 4.320 -0.000 0.000 0.266 264 K C -1.115 175.153 176.600 -0.553 0.000 0.980 264 K CA -0.726 55.182 56.287 -0.632 0.000 0.849 264 K CB 1.066 33.391 32.500 -0.292 0.000 1.098 264 K HN 0.086 nan 8.250 nan 0.000 0.445 265 F N 0.872 120.795 119.950 -0.046 0.000 2.735 265 F HA 0.151 4.678 4.527 -0.000 0.000 0.304 265 F C 0.335 176.132 175.800 -0.005 0.000 1.119 265 F CA -0.854 57.127 58.000 -0.033 0.000 1.280 265 F CB 0.028 39.003 39.000 -0.042 0.000 0.994 265 F HN 0.426 nan 8.300 nan 0.000 0.520 266 D N 0.655 121.127 120.400 0.119 0.000 2.273 266 D HA 0.006 4.646 4.640 -0.000 0.000 0.247 266 D C 0.361 176.710 176.300 0.082 0.000 1.313 266 D CA 0.051 54.102 54.000 0.085 0.000 0.974 266 D CB 0.961 41.788 40.800 0.046 0.000 1.157 266 D HN 0.082 nan 8.370 nan 0.000 0.533 267 I N 0.991 121.597 120.570 0.061 0.000 2.315 267 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 267 I C -2.301 173.856 176.117 0.066 0.000 1.006 267 I CA -2.161 59.175 61.300 0.060 0.000 1.265 267 I CB 1.269 39.298 38.000 0.049 0.000 1.387 267 I HN -0.019 nan 8.210 nan 0.000 0.475 268 P HA 0.049 nan 4.420 nan 0.000 0.262 268 P C -0.984 176.360 177.300 0.074 0.000 1.182 268 P CA 0.153 63.295 63.100 0.071 0.000 0.761 268 P CB 0.588 32.330 31.700 0.070 0.000 0.795 269 S N 1.015 116.764 115.700 0.081 0.000 2.776 269 S HA 0.326 4.796 4.470 -0.000 0.000 0.292 269 S C 0.800 175.454 174.600 0.091 0.000 1.187 269 S CA -0.476 57.782 58.200 0.097 0.000 0.834 269 S CB 1.126 64.402 63.200 0.126 0.000 1.199 269 S HN 0.255 nan 8.310 nan 0.000 0.514 270 D N 0.047 120.499 120.400 0.088 0.000 2.149 270 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 270 D C 1.643 177.933 176.300 -0.017 0.000 0.990 270 D CA 1.854 55.864 54.000 0.016 0.000 0.839 270 D CB -0.383 40.402 40.800 -0.024 0.000 0.948 270 D HN 0.624 nan 8.370 nan 0.000 0.460 271 H N -0.468 118.614 119.070 0.020 0.000 2.387 271 H HA -0.067 4.489 4.556 0.000 0.000 0.299 271 H C 1.617 176.956 175.328 0.019 0.000 1.099 271 H CA 1.436 57.495 56.048 0.019 0.000 1.315 271 H CB 0.144 29.919 29.762 0.021 0.000 1.380 271 H HN 0.266 nan 8.280 nan 0.000 0.513 272 N N 0.339 119.122 118.700 0.139 0.000 2.349 272 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 272 N C 1.118 176.658 175.510 0.051 0.000 1.024 272 N CA 0.670 53.771 53.050 0.085 0.000 0.869 272 N CB 0.310 38.842 38.487 0.074 0.000 1.022 272 N HN 0.203 nan 8.380 nan 0.000 0.433 273 S N -0.274 115.449 115.700 0.040 0.000 2.704 273 S HA 0.574 5.044 4.470 -0.000 0.000 0.296 273 S C -0.484 174.113 174.600 -0.005 0.000 1.138 273 S CA -0.925 57.285 58.200 0.016 0.000 0.875 273 S CB 1.205 64.418 63.200 0.021 0.000 1.151 273 S HN 0.021 nan 8.310 nan 0.000 0.500 274 I N 1.833 122.383 120.570 -0.032 0.000 2.634 274 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 274 I C -0.715 175.380 176.117 -0.037 0.000 1.124 274 I CA -0.639 60.633 61.300 -0.047 0.000 1.417 274 I CB 0.388 38.332 38.000 -0.092 0.000 1.396 274 I HN 0.414 nan 8.210 nan 0.000 0.571 275 L N 6.205 127.418 121.223 -0.017 0.000 2.322 275 L HA 0.286 4.626 4.340 -0.000 0.000 0.279 275 L C 0.851 177.728 176.870 0.012 0.000 1.036 275 L CA -0.162 54.676 54.840 -0.004 0.000 0.807 275 L CB 1.324 43.392 42.059 0.015 0.000 1.226 275 L HN 0.541 nan 8.230 nan 0.000 0.433 276 L N 1.043 122.272 121.223 0.010 0.000 2.549 276 L HA -0.128 4.212 4.340 -0.000 0.000 0.230 276 L C 1.587 178.603 176.870 0.243 0.000 1.162 276 L CA 0.929 55.815 54.840 0.076 0.000 0.834 276 L CB -0.403 41.682 42.059 0.043 0.000 0.947 276 L HN 0.864 nan 8.230 nan 0.000 0.452 277 S N -3.229 112.590 115.700 0.199 0.000 2.597 277 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 277 S C 0.327 174.993 174.600 0.110 0.000 0.955 277 S CA -0.662 57.665 58.200 0.211 0.000 0.933 277 S CB -0.171 63.157 63.200 0.213 0.000 0.788 277 S HN 0.137 nan 8.310 nan 0.000 0.488 278 D N 2.840 123.286 120.400 0.078 0.000 2.264 278 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 278 D C 0.072 176.392 176.300 0.032 0.000 1.070 278 D CA -0.261 53.763 54.000 0.040 0.000 0.912 278 D CB 0.617 41.428 40.800 0.018 0.000 1.193 278 D HN 0.136 nan 8.370 nan 0.000 0.427 279 N N 0.090 118.801 118.700 0.018 0.000 2.307 279 N HA 0.020 4.760 4.740 -0.000 0.000 0.230 279 N C 0.943 176.456 175.510 0.006 0.000 1.297 279 N CA -0.021 53.035 53.050 0.009 0.000 0.884 279 N CB 0.413 38.902 38.487 0.002 0.000 1.115 279 N HN 0.441 nan 8.380 nan 0.000 0.436 280 A N 1.915 124.736 122.820 0.003 0.000 1.865 280 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 280 A C 1.803 179.385 177.584 -0.003 0.000 1.191 280 A CA 2.159 54.196 52.037 0.001 0.000 0.623 280 A CB -0.564 18.434 19.000 -0.002 0.000 0.826 280 A HN 0.824 nan 8.150 nan 0.000 0.444 281 K N -0.439 119.958 120.400 -0.005 0.000 2.097 281 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 281 K C 2.033 178.626 176.600 -0.011 0.000 1.049 281 K CA 1.566 57.849 56.287 -0.008 0.000 0.933 281 K CB -0.366 32.130 32.500 -0.008 0.000 0.717 281 K HN 0.590 nan 8.250 nan 0.000 0.442 282 Q N 1.056 120.851 119.800 -0.009 0.000 2.079 282 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 282 Q C 2.320 178.310 176.000 -0.017 0.000 0.974 282 Q CA 1.502 57.297 55.803 -0.014 0.000 0.840 282 Q CB -0.154 28.578 28.738 -0.010 0.000 0.898 282 Q HN 0.159 nan 8.270 nan 0.000 0.430 283 V N 1.224 121.130 119.914 -0.014 0.000 2.261 283 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 283 V C 2.214 178.294 176.094 -0.024 0.000 1.047 283 V CA 2.135 64.422 62.300 -0.021 0.000 1.015 283 V CB -0.626 31.187 31.823 -0.017 0.000 0.642 283 V HN 0.433 nan 8.190 nan 0.000 0.446 284 E N 0.214 120.403 120.200 -0.018 0.000 2.070 284 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 284 E C 2.528 179.117 176.600 -0.019 0.000 1.004 284 E CA 1.614 58.004 56.400 -0.018 0.000 0.805 284 E CB -0.194 29.498 29.700 -0.014 0.000 0.744 284 E HN 0.341 nan 8.360 nan 0.000 0.451 285 R N 1.103 121.593 120.500 -0.018 0.000 2.083 285 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 285 R C 2.088 178.376 176.300 -0.020 0.000 1.137 285 R CA 1.925 58.013 56.100 -0.019 0.000 0.951 285 R CB -0.246 30.042 30.300 -0.020 0.000 0.851 285 R HN 0.137 nan 8.270 nan 0.000 0.434 286 K N 0.099 120.486 120.400 -0.022 0.000 2.026 286 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 286 K C 2.197 178.788 176.600 -0.015 0.000 1.048 286 K CA 1.387 57.662 56.287 -0.019 0.000 0.929 286 K CB -0.167 32.319 32.500 -0.024 0.000 0.713 286 K HN 0.163 nan 8.250 nan 0.000 0.439 287 I N 2.028 122.585 120.570 -0.021 0.000 2.226 287 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 287 I C 1.798 177.907 176.117 -0.014 0.000 1.100 287 I CA 1.483 62.772 61.300 -0.019 0.000 1.374 287 I CB -1.060 36.922 38.000 -0.029 0.000 1.057 287 I HN 0.227 nan 8.210 nan 0.000 0.413 288 N N 0.868 119.558 118.700 -0.017 0.000 2.171 288 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 288 N C 1.856 177.354 175.510 -0.019 0.000 1.021 288 N CA 1.220 54.259 53.050 -0.018 0.000 0.854 288 N CB -0.002 38.474 38.487 -0.018 0.000 0.994 288 N HN 0.402 nan 8.380 nan 0.000 0.426 289 K N -0.406 119.984 120.400 -0.017 0.000 2.214 289 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 289 K C 1.470 178.061 176.600 -0.014 0.000 1.049 289 K CA 0.107 56.383 56.287 -0.019 0.000 0.978 289 K CB 0.418 32.908 32.500 -0.017 0.000 0.842 289 K HN -0.039 nan 8.250 nan 0.000 0.474 290 L N 0.766 121.987 121.223 -0.004 0.000 2.354 290 L HA 0.216 4.556 4.340 -0.000 0.000 0.212 290 L C 0.746 177.636 176.870 0.034 0.000 1.091 290 L CA 0.436 55.285 54.840 0.014 0.000 0.828 290 L CB -0.600 41.468 42.059 0.017 0.000 0.973 290 L HN -0.015 nan 8.230 nan 0.000 0.461 291 A N 0.418 123.255 122.820 0.029 0.000 2.444 291 A HA 0.040 4.360 4.320 -0.000 0.000 0.273 291 A C -0.170 177.470 177.584 0.094 0.000 1.136 291 A CA -0.311 51.764 52.037 0.063 0.000 0.799 291 A CB -0.793 18.230 19.000 0.037 0.000 1.081 291 A HN 0.150 nan 8.150 nan 0.000 0.509 292 F N 3.340 123.291 119.950 0.002 0.000 2.635 292 F HA 0.167 4.694 4.527 -0.000 0.000 0.379 292 F C 1.030 176.846 175.800 0.027 0.000 1.094 292 F CA 1.591 59.597 58.000 0.009 0.000 1.300 292 F CB 0.592 39.592 39.000 -0.000 0.000 1.035 292 F HN 0.501 nan 8.300 nan 0.000 0.581 293 S N 3.219 118.857 115.700 -0.103 0.000 2.549 293 S HA 0.611 5.081 4.470 -0.000 0.000 0.297 293 S C 0.617 175.338 174.600 0.203 0.000 1.115 293 S CA -0.153 58.090 58.200 0.072 0.000 1.059 293 S CB 1.375 64.566 63.200 -0.016 0.000 1.046 293 S HN 0.912 nan 8.310 nan 0.000 0.506 294 G N 2.365 111.356 108.800 0.319 0.000 3.393 294 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 294 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 294 G C 0.572 175.610 174.900 0.229 0.000 1.097 294 G CA 0.009 45.298 45.100 0.314 0.000 0.780 294 G HN 0.890 nan 8.290 nan 0.000 0.540 295 G N 0.110 109.069 108.800 0.265 0.000 2.588 295 G HA2 0.478 4.438 3.960 -0.000 0.000 0.278 295 G HA3 0.478 4.438 3.960 -0.000 0.000 0.278 295 G C 0.202 175.192 174.900 0.150 0.000 1.307 295 G CA -0.634 44.616 45.100 0.250 0.000 1.016 295 G HN 0.141 nan 8.290 nan 0.000 0.503 296 R N -0.961 119.667 120.500 0.214 0.000 2.603 296 R HA 0.325 4.664 4.340 -0.000 0.000 0.231 296 R C 0.736 177.073 176.300 0.062 0.000 1.263 296 R CA -0.815 55.339 56.100 0.090 0.000 1.102 296 R CB -0.144 30.191 30.300 0.059 0.000 1.527 296 R HN 0.514 nan 8.270 nan 0.000 0.554 297 N N 0.483 119.199 118.700 0.027 0.000 2.288 297 N HA -0.044 4.696 4.740 -0.000 0.000 0.199 297 N C -0.261 175.251 175.510 0.004 0.000 1.043 297 N CA 1.202 54.255 53.050 0.005 0.000 0.947 297 N CB -0.827 37.658 38.487 -0.003 0.000 1.140 297 N HN 0.620 nan 8.380 nan 0.000 0.490 298 T N 0.029 114.586 114.554 0.004 0.000 2.866 298 T HA -0.014 4.336 4.350 -0.000 0.000 0.293 298 T C 1.176 175.886 174.700 0.018 0.000 1.005 298 T CA 0.240 62.342 62.100 0.003 0.000 1.162 298 T CB 0.320 69.189 68.868 0.002 0.000 0.968 298 T HN 0.436 nan 8.240 nan 0.000 0.530 299 T N -0.075 114.479 114.554 0.000 0.000 3.051 299 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 299 T C 1.450 176.171 174.700 0.035 0.000 1.127 299 T CA 0.417 62.516 62.100 -0.001 0.000 1.107 299 T CB -0.138 68.700 68.868 -0.050 0.000 0.898 299 T HN 0.642 nan 8.240 nan 0.000 0.517 300 E N 1.774 121.986 120.200 0.021 0.000 2.028 300 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 300 E C 2.690 179.302 176.600 0.021 0.000 0.984 300 E CA 1.617 58.027 56.400 0.017 0.000 0.800 300 E CB -1.044 28.658 29.700 0.004 0.000 0.758 300 E HN 0.844 nan 8.360 nan 0.000 0.448 301 E N 1.438 121.649 120.200 0.018 0.000 2.118 301 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 301 E C 1.874 178.471 176.600 -0.006 0.000 0.992 301 E CA 1.912 58.312 56.400 0.000 0.000 0.804 301 E CB -1.243 28.456 29.700 -0.002 0.000 0.741 301 E HN 0.548 nan 8.360 nan 0.000 0.458 302 H N 0.076 119.105 119.070 -0.068 0.000 2.352 302 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 302 H C 2.574 177.841 175.328 -0.103 0.000 1.097 302 H CA 3.553 59.541 56.048 -0.100 0.000 1.311 302 H CB -0.053 29.654 29.762 -0.090 0.000 1.377 302 H HN 0.496 nan 8.280 nan 0.000 0.504 303 K N 0.433 120.874 120.400 0.069 0.000 2.001 303 K HA 0.076 4.396 4.320 -0.000 0.000 0.208 303 K C 1.944 178.518 176.600 -0.043 0.000 1.048 303 K CA 1.734 58.030 56.287 0.015 0.000 0.932 303 K CB -1.118 31.398 32.500 0.026 0.000 0.715 303 K HN 0.524 nan 8.250 nan 0.000 0.437 304 K N 0.505 120.882 120.400 -0.038 0.000 3.129 304 K HA 0.701 5.021 4.320 -0.000 0.000 0.241 304 K C 0.746 177.307 176.600 -0.065 0.000 1.239 304 K CA 0.363 56.622 56.287 -0.046 0.000 1.239 304 K CB -0.714 31.769 32.500 -0.028 0.000 1.347 304 K HN 0.444 nan 8.250 nan 0.000 0.435 305 L N -3.054 118.107 121.223 -0.103 0.000 3.583 305 L HA 0.228 4.568 4.340 -0.000 0.000 0.402 305 L C 1.000 177.757 176.870 -0.189 0.000 0.981 305 L CA 0.279 55.047 54.840 -0.119 0.000 1.807 305 L CB 0.372 42.374 42.059 -0.096 0.000 2.565 305 L HN 0.786 nan 8.230 nan 0.000 0.547 306 G N 0.003 108.628 108.800 -0.291 0.000 2.408 306 G HA2 0.234 4.194 3.960 -0.000 0.000 0.204 306 G HA3 0.234 4.194 3.960 -0.000 0.000 0.204 306 G C -0.309 174.144 174.900 -0.745 0.000 1.186 306 G CA -0.121 44.725 45.100 -0.424 0.000 1.139 306 G HN 0.689 nan 8.290 nan 0.000 0.563 307 G N -0.969 107.407 108.800 -0.708 0.000 2.746 307 G HA2 0.642 4.602 3.960 -0.000 0.000 0.297 307 G HA3 0.642 4.602 3.960 -0.000 0.000 0.297 307 G C -1.011 173.629 174.900 -0.434 0.000 1.426 307 G CA -0.234 44.329 45.100 -0.894 0.000 0.989 307 G HN 0.619 nan 8.290 nan 0.000 0.520 308 Q N 1.400 121.111 119.800 -0.148 0.000 2.465 308 Q HA 0.259 4.599 4.340 -0.000 0.000 0.237 308 Q C 0.590 176.652 176.000 0.103 0.000 1.051 308 Q CA -0.784 55.009 55.803 -0.016 0.000 0.874 308 Q CB 1.252 29.991 28.738 0.001 0.000 1.207 308 Q HN 0.623 nan 8.270 nan 0.000 0.508 309 C N 1.391 120.700 119.300 0.015 0.000 2.442 309 C HA -0.169 4.291 4.460 -0.000 0.000 0.279 309 C C 1.882 176.924 174.990 0.088 0.000 1.237 309 C CA 0.789 59.760 59.018 -0.078 0.000 1.722 309 C CB -0.458 26.962 27.740 -0.534 0.000 2.056 309 C HN 1.022 nan 8.230 nan 0.000 0.469 310 D N 0.626 121.060 120.400 0.056 0.000 2.947 310 D HA -0.273 4.367 4.640 -0.000 0.000 0.540 310 D C 0.868 177.194 176.300 0.042 0.000 0.783 310 D CA 2.962 56.988 54.000 0.044 0.000 1.558 310 D CB -0.843 39.965 40.800 0.014 0.000 0.353 310 D HN 0.586 nan 8.370 nan 0.000 0.433 311 I N -0.904 119.697 120.570 0.052 0.000 4.139 311 I HA 0.158 4.328 4.170 -0.000 0.000 0.335 311 I C 0.402 176.582 176.117 0.106 0.000 1.327 311 I CA -0.284 61.019 61.300 0.004 0.000 1.112 311 I CB 0.190 38.156 38.000 -0.056 0.000 1.058 311 I HN 0.027 nan 8.210 nan 0.000 0.396 312 D N 2.545 123.065 120.400 0.199 0.000 2.348 312 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 312 D C 1.305 177.721 176.300 0.194 0.000 1.296 312 D CA 0.260 54.409 54.000 0.248 0.000 0.931 312 D CB 1.437 42.373 40.800 0.227 0.000 1.067 312 D HN -0.074 nan 8.370 nan 0.000 0.503 313 V N 3.727 123.746 119.914 0.174 0.000 2.332 313 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 313 V C 2.461 178.600 176.094 0.075 0.000 1.055 313 V CA 1.864 64.225 62.300 0.103 0.000 1.038 313 V CB -0.455 31.430 31.823 0.103 0.000 0.651 313 V HN 0.532 nan 8.190 nan 0.000 0.450 314 S N -0.222 115.524 115.700 0.076 0.000 2.383 314 S HA -0.235 4.234 4.470 -0.000 0.000 0.229 314 S C 1.749 176.353 174.600 0.007 0.000 1.030 314 S CA 2.086 60.299 58.200 0.022 0.000 1.002 314 S CB -0.505 62.697 63.200 0.004 0.000 0.829 314 S HN 0.636 nan 8.310 nan 0.000 0.467 315 F N 2.620 122.509 119.950 -0.103 0.000 2.098 315 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 315 F C 2.502 178.262 175.800 -0.066 0.000 1.107 315 F CA 1.298 59.227 58.000 -0.118 0.000 1.234 315 F CB -0.541 38.368 39.000 -0.152 0.000 1.002 315 F HN 0.005 nan 8.300 nan 0.000 0.472 316 Q N 0.971 120.749 119.800 -0.037 0.000 2.062 316 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 316 Q C 2.482 178.341 176.000 -0.235 0.000 0.996 316 Q CA 2.335 58.054 55.803 -0.139 0.000 0.859 316 Q CB -1.140 27.604 28.738 0.009 0.000 0.920 316 Q HN 0.518 nan 8.270 nan 0.000 0.415 317 L N 0.231 121.385 121.223 -0.115 0.000 2.012 317 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 317 L C 2.453 179.270 176.870 -0.090 0.000 1.073 317 L CA 0.828 55.658 54.840 -0.016 0.000 0.748 317 L CB -0.652 41.411 42.059 0.006 0.000 0.891 317 L HN 0.265 nan 8.230 nan 0.000 0.431 318 L N 0.566 121.655 121.223 -0.222 0.000 2.042 318 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 318 L C 2.153 178.809 176.870 -0.357 0.000 1.076 318 L CA 2.213 56.894 54.840 -0.265 0.000 0.749 318 L CB -0.987 40.907 42.059 -0.274 0.000 0.893 318 L HN 0.412 nan 8.230 nan 0.000 0.432 319 N N -0.096 118.257 118.700 -0.578 0.000 2.453 319 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 319 N C 1.724 177.024 175.510 -0.350 0.000 1.041 319 N CA 0.975 53.714 53.050 -0.519 0.000 0.900 319 N CB -0.046 38.027 38.487 -0.691 0.000 0.961 319 N HN 0.471 nan 8.380 nan 0.000 0.443 320 I N -1.475 118.845 120.570 -0.415 0.000 2.429 320 I HA -0.063 4.106 4.170 -0.000 0.000 0.247 320 I C 0.641 176.412 176.117 -0.578 0.000 1.099 320 I CA 0.703 61.613 61.300 -0.651 0.000 1.422 320 I CB -0.053 37.315 38.000 -1.053 0.000 1.112 320 I HN 0.009 nan 8.210 nan 0.000 0.430 321 F N 0.088 119.903 119.950 -0.225 0.000 2.749 321 F HA 0.191 4.718 4.527 0.000 0.000 0.300 321 F C 1.516 177.234 175.800 -0.138 0.000 1.103 321 F CA -0.129 57.741 58.000 -0.216 0.000 1.342 321 F CB -0.066 38.479 39.000 -0.759 0.000 1.098 321 F HN -0.158 nan 8.300 nan 0.000 0.586 322 S N -0.691 114.966 115.700 -0.071 0.000 2.592 322 S HA 0.170 4.640 4.470 -0.000 0.000 0.271 322 S C 1.411 175.757 174.600 -0.423 0.000 1.326 322 S CA -0.223 57.879 58.200 -0.164 0.000 1.024 322 S CB 1.170 64.267 63.200 -0.171 0.000 0.921 322 S HN 0.145 nan 8.310 nan 0.000 0.527 323 S N 1.561 117.079 115.700 -0.303 0.000 2.355 323 S HA 0.028 4.498 4.470 -0.000 0.000 0.216 323 S C 0.094 174.502 174.600 -0.321 0.000 1.037 323 S CA 0.876 58.848 58.200 -0.380 0.000 0.955 323 S CB -0.391 62.727 63.200 -0.137 0.000 0.877 323 S HN 0.966 nan 8.310 nan 0.000 0.488 324 D N 0.860 121.152 120.400 -0.179 0.000 2.295 324 D HA 0.223 4.863 4.640 -0.000 0.000 0.248 324 D C 0.243 176.480 176.300 -0.106 0.000 1.154 324 D CA -0.344 53.586 54.000 -0.117 0.000 0.857 324 D CB 0.521 41.282 40.800 -0.065 0.000 1.117 324 D HN -0.075 nan 8.370 nan 0.000 0.468 325 N N 2.752 121.403 118.700 -0.082 0.000 2.381 325 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 325 N C 1.814 177.314 175.510 -0.018 0.000 1.025 325 N CA 1.043 54.066 53.050 -0.045 0.000 0.888 325 N CB -0.177 38.300 38.487 -0.017 0.000 0.965 325 N HN 0.624 nan 8.380 nan 0.000 0.438 326 A N 1.466 124.276 122.820 -0.018 0.000 1.859 326 A HA -0.296 4.023 4.320 -0.000 0.000 0.217 326 A C 2.168 179.755 177.584 0.005 0.000 1.198 326 A CA 2.206 54.241 52.037 -0.003 0.000 0.629 326 A CB -0.847 18.149 19.000 -0.006 0.000 0.830 326 A HN 0.529 nan 8.150 nan 0.000 0.446 327 Q N -0.814 118.983 119.800 -0.004 0.000 2.389 327 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 327 Q C 1.417 177.429 176.000 0.020 0.000 0.944 327 Q CA 1.343 57.151 55.803 0.007 0.000 0.908 327 Q CB -0.483 28.253 28.738 -0.003 0.000 1.002 327 Q HN 0.267 nan 8.270 nan 0.000 0.493 328 V N 1.066 120.981 119.914 0.002 0.000 2.307 328 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 328 V C 2.304 178.464 176.094 0.111 0.000 1.045 328 V CA 1.922 64.234 62.300 0.019 0.000 1.024 328 V CB -0.486 31.309 31.823 -0.045 0.000 0.651 328 V HN 0.340 nan 8.190 nan 0.000 0.449 329 K N -0.140 120.307 120.400 0.078 0.000 2.097 329 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 329 K C 1.949 178.600 176.600 0.085 0.000 1.050 329 K CA 1.682 58.023 56.287 0.090 0.000 0.938 329 K CB -0.529 32.004 32.500 0.056 0.000 0.718 329 K HN 0.525 nan 8.250 nan 0.000 0.442 330 D N 0.572 121.012 120.400 0.067 0.000 2.104 330 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 330 D C 1.831 178.179 176.300 0.081 0.000 0.994 330 D CA 1.086 55.121 54.000 0.059 0.000 0.830 330 D CB 0.126 40.953 40.800 0.044 0.000 0.959 330 D HN -0.127 nan 8.370 nan 0.000 0.452 331 V N 0.483 120.464 119.914 0.111 0.000 2.261 331 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 331 V C 2.759 178.940 176.094 0.145 0.000 1.047 331 V CA 2.615 65.003 62.300 0.145 0.000 1.015 331 V CB -1.358 30.576 31.823 0.185 0.000 0.642 331 V HN 0.485 nan 8.190 nan 0.000 0.446 332 E N 0.082 120.399 120.200 0.195 0.000 2.086 332 E HA -0.391 3.959 4.350 -0.000 0.000 0.200 332 E C 2.091 178.687 176.600 -0.006 0.000 1.012 332 E CA 2.188 58.599 56.400 0.018 0.000 0.812 332 E CB -0.764 29.026 29.700 0.150 0.000 0.743 332 E HN 0.816 nan 8.360 nan 0.000 0.453 333 E N -0.083 120.141 120.200 0.039 0.000 2.015 333 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 333 E C 2.380 178.992 176.600 0.021 0.000 0.991 333 E CA 1.402 57.815 56.400 0.021 0.000 0.802 333 E CB -0.076 29.641 29.700 0.028 0.000 0.759 333 E HN 0.495 nan 8.360 nan 0.000 0.447 334 K N -0.652 119.780 120.400 0.053 0.000 2.097 334 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 334 K C 2.145 178.797 176.600 0.086 0.000 1.050 334 K CA 1.163 57.487 56.287 0.062 0.000 0.938 334 K CB -0.254 32.294 32.500 0.079 0.000 0.718 334 K HN 0.215 nan 8.250 nan 0.000 0.442 335 Y N 1.746 122.022 120.300 -0.041 0.000 2.242 335 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 335 Y C 2.274 178.096 175.900 -0.131 0.000 1.137 335 Y CA 1.154 59.219 58.100 -0.058 0.000 1.181 335 Y CB -0.097 38.301 38.460 -0.103 0.000 0.989 335 Y HN -0.056 nan 8.280 nan 0.000 0.527 336 S N -0.439 115.200 115.700 -0.101 0.000 2.368 336 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 336 S C 1.552 176.041 174.600 -0.185 0.000 1.030 336 S CA 1.644 59.738 58.200 -0.175 0.000 0.999 336 S CB -0.409 62.727 63.200 -0.107 0.000 0.844 336 S HN 0.439 nan 8.310 nan 0.000 0.459 337 K N 0.610 120.939 120.400 -0.118 0.000 2.708 337 K HA 0.518 4.838 4.320 -0.000 0.000 0.219 337 K C 0.994 177.535 176.600 -0.099 0.000 1.068 337 K CA 0.428 56.657 56.287 -0.098 0.000 1.212 337 K CB -0.760 31.710 32.500 -0.051 0.000 0.978 337 K HN 0.582 nan 8.250 nan 0.000 0.475 338 G N 0.413 109.107 108.800 -0.177 0.000 2.196 338 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.268 338 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.268 338 G C 0.783 175.706 174.900 0.040 0.000 0.975 338 G CA 0.724 45.745 45.100 -0.132 0.000 0.648 338 G HN 0.611 nan 8.290 nan 0.000 0.538 339 E N -0.955 119.265 120.200 0.034 0.000 2.435 339 E HA 0.350 4.700 4.350 -0.000 0.000 0.195 339 E C 0.770 177.431 176.600 0.100 0.000 1.029 339 E CA 0.056 56.492 56.400 0.059 0.000 0.865 339 E CB 0.074 29.797 29.700 0.039 0.000 0.833 339 E HN 0.498 nan 8.360 nan 0.000 0.510 340 L N 2.001 123.328 121.223 0.173 0.000 2.372 340 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 340 L C -0.611 176.437 176.870 0.297 0.000 0.989 340 L CA -0.907 54.067 54.840 0.224 0.000 0.841 340 L CB 1.335 43.569 42.059 0.292 0.000 1.225 340 L HN 0.044 nan 8.230 nan 0.000 0.414 341 L N 0.739 121.985 121.223 0.039 0.000 2.464 341 L HA 0.337 4.677 4.340 -0.000 0.000 0.264 341 L C 1.529 178.397 176.870 -0.003 0.000 1.199 341 L CA -0.080 54.593 54.840 -0.278 0.000 0.818 341 L CB 0.558 42.437 42.059 -0.300 0.000 1.102 341 L HN 0.672 nan 8.230 nan 0.000 0.473 342 S N 1.673 117.365 115.700 -0.014 0.000 2.370 342 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 342 S C 1.859 176.487 174.600 0.045 0.000 1.033 342 S CA 1.105 59.407 58.200 0.170 0.000 1.011 342 S CB -1.204 62.091 63.200 0.158 0.000 0.852 342 S HN 0.983 nan 8.310 nan 0.000 0.457 343 G N 1.157 109.953 108.800 -0.007 0.000 2.469 343 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 343 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 343 G C 1.411 176.308 174.900 -0.006 0.000 1.150 343 G CA 1.022 46.112 45.100 -0.015 0.000 0.763 343 G HN 0.708 nan 8.290 nan 0.000 0.561 344 E N -0.421 119.781 120.200 0.004 0.000 2.150 344 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 344 E C 2.365 178.975 176.600 0.018 0.000 0.985 344 E CA 0.472 56.880 56.400 0.014 0.000 0.814 344 E CB -0.104 29.612 29.700 0.027 0.000 0.752 344 E HN 0.376 nan 8.360 nan 0.000 0.466 345 L N 1.667 122.902 121.223 0.020 0.000 2.027 345 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 345 L C 1.839 178.684 176.870 -0.043 0.000 1.074 345 L CA 1.804 56.620 54.840 -0.039 0.000 0.745 345 L CB -0.091 41.854 42.059 -0.189 0.000 0.898 345 L HN -0.128 nan 8.230 nan 0.000 0.433 346 K N -0.034 120.347 120.400 -0.032 0.000 2.211 346 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 346 K C 2.235 178.823 176.600 -0.021 0.000 1.050 346 K CA 1.441 57.712 56.287 -0.027 0.000 0.945 346 K CB -0.382 32.107 32.500 -0.019 0.000 0.732 346 K HN 0.476 nan 8.250 nan 0.000 0.451 347 K N 1.836 122.227 120.400 -0.015 0.000 2.002 347 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 347 K C 1.983 178.575 176.600 -0.013 0.000 1.048 347 K CA 1.433 57.713 56.287 -0.012 0.000 0.930 347 K CB -0.945 31.551 32.500 -0.007 0.000 0.714 347 K HN 0.103 nan 8.250 nan 0.000 0.438 348 I N 0.737 121.300 120.570 -0.011 0.000 2.286 348 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 348 I C 2.385 178.489 176.117 -0.022 0.000 1.115 348 I CA 1.092 62.386 61.300 -0.011 0.000 1.392 348 I CB -0.075 37.923 38.000 -0.003 0.000 1.065 348 I HN 0.147 nan 8.210 nan 0.000 0.418 349 V N -0.194 119.701 119.914 -0.032 0.000 2.379 349 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 349 V C 2.497 178.564 176.094 -0.044 0.000 1.044 349 V CA 1.823 64.095 62.300 -0.047 0.000 1.036 349 V CB -0.429 31.362 31.823 -0.053 0.000 0.664 349 V HN 0.345 nan 8.190 nan 0.000 0.453 350 S N 0.434 116.114 115.700 -0.033 0.000 2.365 350 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 350 S C 2.233 176.821 174.600 -0.020 0.000 1.039 350 S CA 1.699 59.882 58.200 -0.028 0.000 1.033 350 S CB -0.561 62.627 63.200 -0.021 0.000 0.887 350 S HN 0.665 nan 8.310 nan 0.000 0.447 351 A N 0.662 123.472 122.820 -0.016 0.000 1.877 351 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 351 A C 2.325 179.907 177.584 -0.004 0.000 1.186 351 A CA 2.047 54.079 52.037 -0.008 0.000 0.620 351 A CB -1.128 17.868 19.000 -0.007 0.000 0.822 351 A HN 0.461 nan 8.150 nan 0.000 0.443 352 S N -1.228 114.464 115.700 -0.015 0.000 2.368 352 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 352 S C 2.063 176.668 174.600 0.008 0.000 1.030 352 S CA 1.789 59.982 58.200 -0.012 0.000 0.999 352 S CB -0.342 62.832 63.200 -0.044 0.000 0.844 352 S HN 0.413 nan 8.310 nan 0.000 0.459 353 M N 1.191 120.775 119.600 -0.026 0.000 2.254 353 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 353 M C 1.889 178.222 176.300 0.055 0.000 1.066 353 M CA 1.193 56.482 55.300 -0.018 0.000 1.123 353 M CB -1.253 31.292 32.600 -0.092 0.000 1.388 353 M HN 0.239 nan 8.290 nan 0.000 0.425 354 K N 0.524 120.939 120.400 0.025 0.000 2.020 354 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 354 K C 1.591 178.216 176.600 0.042 0.000 1.050 354 K CA 1.650 57.952 56.287 0.025 0.000 0.929 354 K CB -0.216 32.289 32.500 0.009 0.000 0.714 354 K HN 0.296 nan 8.250 nan 0.000 0.443 355 D N 0.145 120.575 120.400 0.050 0.000 2.144 355 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 355 D C 1.697 178.044 176.300 0.077 0.000 0.984 355 D CA 0.897 54.927 54.000 0.050 0.000 0.834 355 D CB -0.284 40.546 40.800 0.050 0.000 0.955 355 D HN 0.107 nan 8.370 nan 0.000 0.465 356 F N 1.536 121.455 119.950 -0.051 0.000 2.075 356 F HA -0.177 4.350 4.527 0.000 0.000 0.297 356 F C 2.135 177.907 175.800 -0.048 0.000 1.113 356 F CA 1.144 59.102 58.000 -0.070 0.000 1.218 356 F CB -0.101 38.807 39.000 -0.153 0.000 0.984 356 F HN -0.178 nan 8.300 nan 0.000 0.472 357 I N -0.266 120.309 120.570 0.008 0.000 2.252 357 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 357 I C 2.519 178.615 176.117 -0.034 0.000 1.102 357 I CA 1.022 62.294 61.300 -0.046 0.000 1.385 357 I CB -1.373 36.651 38.000 0.040 0.000 1.064 357 I HN 0.053 nan 8.210 nan 0.000 0.414 358 V N 1.465 121.367 119.914 -0.021 0.000 2.332 358 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 358 V C 2.842 178.900 176.094 -0.059 0.000 1.055 358 V CA 1.880 64.162 62.300 -0.030 0.000 1.038 358 V CB -1.040 30.772 31.823 -0.018 0.000 0.651 358 V HN 0.457 nan 8.190 nan 0.000 0.450 359 A N -0.956 121.821 122.820 -0.071 0.000 1.883 359 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 359 A C 2.165 179.678 177.584 -0.118 0.000 1.186 359 A CA 2.291 54.276 52.037 -0.087 0.000 0.624 359 A CB -0.825 18.131 19.000 -0.074 0.000 0.822 359 A HN 0.639 nan 8.150 nan 0.000 0.444 360 Y N 0.823 120.947 120.300 -0.294 0.000 2.114 360 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 360 Y C 2.106 177.877 175.900 -0.216 0.000 1.143 360 Y CA 2.130 60.050 58.100 -0.299 0.000 1.135 360 Y CB -0.560 37.682 38.460 -0.363 0.000 0.980 360 Y HN 0.439 nan 8.280 nan 0.000 0.499 361 D N -0.081 120.222 120.400 -0.162 0.000 2.158 361 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 361 D C 2.134 178.281 176.300 -0.255 0.000 0.995 361 D CA 1.517 55.392 54.000 -0.209 0.000 0.846 361 D CB -0.402 40.353 40.800 -0.075 0.000 0.941 361 D HN 0.460 nan 8.370 nan 0.000 0.456 362 A N 0.172 122.870 122.820 -0.203 0.000 1.969 362 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 362 A C 2.097 179.545 177.584 -0.227 0.000 1.169 362 A CA 1.136 53.068 52.037 -0.176 0.000 0.635 362 A CB -0.298 18.629 19.000 -0.123 0.000 0.810 362 A HN 0.083 nan 8.150 nan 0.000 0.445 363 K N -0.282 119.929 120.400 -0.316 0.000 2.217 363 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 363 K C 1.810 178.145 176.600 -0.441 0.000 1.051 363 K CA 0.865 56.939 56.287 -0.355 0.000 0.952 363 K CB -0.091 32.162 32.500 -0.412 0.000 0.736 363 K HN 0.368 nan 8.250 nan 0.000 0.453 364 K N 1.545 121.608 120.400 -0.562 0.000 2.211 364 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 364 K C 1.913 178.284 176.600 -0.382 0.000 1.052 364 K CA 0.570 56.520 56.287 -0.561 0.000 0.973 364 K CB 0.189 32.264 32.500 -0.709 0.000 0.766 364 K HN -0.039 nan 8.250 nan 0.000 0.466 365 K N 1.020 121.240 120.400 -0.299 0.000 2.044 365 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 365 K C -0.922 175.572 176.600 -0.177 0.000 1.049 365 K CA 1.614 57.778 56.287 -0.205 0.000 0.927 365 K CB -0.544 31.863 32.500 -0.155 0.000 0.713 365 K HN 0.132 nan 8.250 nan 0.000 0.443 366 P HA -0.041 nan 4.420 nan 0.000 0.233 366 P C -0.063 177.114 177.300 -0.205 0.000 1.167 366 P CA 0.524 63.543 63.100 -0.135 0.000 0.770 366 P CB 0.008 31.647 31.700 -0.101 0.000 0.837 367 I N 2.402 122.749 120.570 -0.372 0.000 2.366 367 I HA 0.022 4.192 4.170 -0.000 0.000 0.302 367 I C 1.391 177.385 176.117 -0.204 0.000 1.194 367 I CA 0.064 61.060 61.300 -0.507 0.000 1.667 367 I CB -1.126 36.542 38.000 -0.554 0.000 1.501 367 I HN -0.018 nan 8.210 nan 0.000 0.776 368 T N -0.566 113.962 114.554 -0.044 0.000 2.770 368 T HA 0.177 4.527 4.350 -0.000 0.000 0.281 368 T C 1.487 176.222 174.700 0.058 0.000 0.981 368 T CA -0.395 61.708 62.100 0.006 0.000 0.955 368 T CB 0.647 69.538 68.868 0.039 0.000 1.060 368 T HN 0.370 nan 8.240 nan 0.000 0.531 369 T N 0.987 115.568 114.554 0.045 0.000 2.684 369 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 369 T C 2.382 177.139 174.700 0.096 0.000 1.036 369 T CA 1.693 63.830 62.100 0.062 0.000 1.148 369 T CB -1.067 67.825 68.868 0.041 0.000 0.863 369 T HN 0.775 nan 8.240 nan 0.000 0.436 370 A N 0.256 123.129 122.820 0.088 0.000 1.927 370 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 370 A C 2.058 179.714 177.584 0.120 0.000 1.185 370 A CA 2.016 54.104 52.037 0.085 0.000 0.639 370 A CB -1.150 17.890 19.000 0.067 0.000 0.820 370 A HN 0.683 nan 8.150 nan 0.000 0.451 371 Y N -0.463 119.856 120.300 0.032 0.000 2.114 371 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 371 Y C 2.176 178.128 175.900 0.088 0.000 1.143 371 Y CA 1.863 59.992 58.100 0.050 0.000 1.135 371 Y CB -0.238 38.236 38.460 0.023 0.000 0.980 371 Y HN 0.288 nan 8.280 nan 0.000 0.499 372 L N 1.106 122.559 121.223 0.384 0.000 2.079 372 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 372 L C 2.088 179.104 176.870 0.243 0.000 1.081 372 L CA 1.892 56.915 54.840 0.305 0.000 0.752 372 L CB -0.712 41.452 42.059 0.175 0.000 0.896 372 L HN 0.123 nan 8.230 nan 0.000 0.433 373 K N -0.588 119.908 120.400 0.160 0.000 2.057 373 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 373 K C 2.092 178.743 176.600 0.085 0.000 1.049 373 K CA 1.264 57.617 56.287 0.110 0.000 0.931 373 K CB -0.363 32.181 32.500 0.073 0.000 0.714 373 K HN 0.511 nan 8.250 nan 0.000 0.440 374 A N 0.777 123.631 122.820 0.056 0.000 1.902 374 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 374 A C 2.063 179.655 177.584 0.015 0.000 1.181 374 A CA 1.396 53.430 52.037 -0.005 0.000 0.623 374 A CB -0.786 18.157 19.000 -0.094 0.000 0.818 374 A HN 0.462 nan 8.150 nan 0.000 0.443 375 Y N 0.393 120.677 120.300 -0.027 0.000 2.145 375 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 375 Y C 1.979 177.927 175.900 0.081 0.000 1.145 375 Y CA 1.823 59.945 58.100 0.037 0.000 1.148 375 Y CB -0.268 38.264 38.460 0.121 0.000 0.981 375 Y HN 0.260 nan 8.280 nan 0.000 0.507 376 I N -0.742 119.897 120.570 0.115 0.000 2.163 376 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 376 I C 2.822 178.914 176.117 -0.042 0.000 1.085 376 I CA 1.699 63.025 61.300 0.044 0.000 1.347 376 I CB -0.674 37.410 38.000 0.140 0.000 1.044 376 I HN 0.266 nan 8.210 nan 0.000 0.408 377 S N 0.744 116.433 115.700 -0.019 0.000 2.353 377 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 377 S C 2.062 176.634 174.600 -0.046 0.000 1.035 377 S CA 1.588 59.775 58.200 -0.022 0.000 1.025 377 S CB -0.140 63.055 63.200 -0.009 0.000 0.902 377 S HN 0.297 nan 8.310 nan 0.000 0.440 378 K N -0.258 120.090 120.400 -0.087 0.000 2.059 378 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 378 K C 2.297 178.848 176.600 -0.081 0.000 1.050 378 K CA 1.842 58.074 56.287 -0.091 0.000 0.927 378 K CB -0.736 31.688 32.500 -0.126 0.000 0.714 378 K HN 0.326 nan 8.250 nan 0.000 0.447 379 T N 1.103 115.547 114.554 -0.184 0.000 2.915 379 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 379 T C 0.822 175.618 174.700 0.159 0.000 1.071 379 T CA 1.077 63.161 62.100 -0.027 0.000 1.132 379 T CB -0.197 68.571 68.868 -0.167 0.000 0.878 379 T HN 0.393 nan 8.240 nan 0.000 0.479 380 K N 1.233 121.666 120.400 0.056 0.000 2.469 380 K HA 0.470 4.790 4.320 -0.000 0.000 0.274 380 K C -0.145 176.498 176.600 0.073 0.000 0.983 380 K CA 0.083 56.377 56.287 0.012 0.000 0.974 380 K CB -0.675 31.819 32.500 -0.010 0.000 0.913 380 K HN 0.552 nan 8.250 nan 0.000 0.493 381 F N 0.000 119.887 119.950 -0.105 0.000 2.286 381 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 381 F CA 0.000 57.867 58.000 -0.222 0.000 1.383 381 F CB 0.000 38.658 39.000 -0.570 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574