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 3kum_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 K N 4.387 124.790 120.400 0.005 0.000 2.426 2 K HA 0.643 4.962 4.320 -0.001 0.000 0.251 2 K C -1.231 175.351 176.600 -0.030 0.000 0.941 2 K CA -0.827 55.453 56.287 -0.013 0.000 0.808 2 K CB 2.743 35.235 32.500 -0.013 0.000 1.265 2 K HN 0.649 nan 8.250 nan 0.000 0.432 3 I N 3.060 123.603 120.570 -0.044 0.000 2.396 3 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 3 I C 1.421 177.505 176.117 -0.055 0.000 1.056 3 I CA 0.197 61.461 61.300 -0.060 0.000 1.365 3 I CB 0.786 38.742 38.000 -0.074 0.000 1.407 3 I HN 0.660 nan 8.210 nan 0.000 0.509 4 K N 4.734 125.101 120.400 -0.055 0.000 2.063 4 K HA 0.018 4.337 4.320 -0.001 0.000 0.204 4 K C 0.518 177.071 176.600 -0.078 0.000 1.039 4 K CA 0.852 57.109 56.287 -0.049 0.000 0.957 4 K CB 0.385 32.868 32.500 -0.029 0.000 0.764 4 K HN 0.582 nan 8.250 nan 0.000 0.447 5 Q N -0.122 119.604 119.800 -0.123 0.000 2.416 5 Q HA 0.339 4.679 4.340 -0.001 0.000 0.281 5 Q C -2.050 173.747 176.000 -0.338 0.000 1.067 5 Q CA -0.732 54.926 55.803 -0.242 0.000 0.809 5 Q CB 2.570 31.121 28.738 -0.311 0.000 1.418 5 Q HN -0.003 nan 8.270 nan 0.000 0.411 6 V N 4.212 123.911 119.914 -0.358 0.000 2.357 6 V HA 0.458 4.577 4.120 -0.001 0.000 0.284 6 V C -0.811 175.093 176.094 -0.317 0.000 1.018 6 V CA -0.677 61.467 62.300 -0.261 0.000 0.841 6 V CB 1.143 32.895 31.823 -0.118 0.000 0.991 6 V HN 0.747 nan 8.190 nan 0.000 0.437 7 H N 3.256 122.325 119.070 -0.001 0.000 2.459 7 H HA 0.687 5.243 4.556 -0.000 0.000 0.332 7 H C -0.603 174.732 175.328 0.013 0.000 1.094 7 H CA -0.391 55.662 56.048 0.009 0.000 1.224 7 H CB 2.393 32.167 29.762 0.020 0.000 1.449 7 H HN 0.459 nan 8.280 nan 0.000 0.484 8 V N 5.084 125.074 119.914 0.128 0.000 2.709 8 V HA 0.608 4.728 4.120 -0.001 0.000 0.308 8 V C -0.902 175.225 176.094 0.055 0.000 1.062 8 V CA -0.703 61.640 62.300 0.071 0.000 0.901 8 V CB 2.305 34.148 31.823 0.035 0.000 1.003 8 V HN 0.983 nan 8.190 nan 0.000 0.425 9 R N 5.092 125.614 120.500 0.036 0.000 2.774 9 R HA 0.914 5.254 4.340 -0.001 0.000 0.272 9 R C -0.971 175.332 176.300 0.006 0.000 1.000 9 R CA -0.512 55.600 56.100 0.020 0.000 0.906 9 R CB 2.034 32.344 30.300 0.018 0.000 1.227 9 R HN 0.915 nan 8.270 nan 0.000 0.468 10 A N 0.909 123.728 122.820 -0.000 0.000 2.327 10 A HA 0.529 4.849 4.320 -0.001 0.000 0.283 10 A C -0.503 177.076 177.584 -0.010 0.000 1.127 10 A CA -0.436 51.597 52.037 -0.007 0.000 0.810 10 A CB 1.211 20.207 19.000 -0.007 0.000 1.066 10 A HN 0.655 nan 8.150 nan 0.000 0.492 11 S N 1.163 116.855 115.700 -0.014 0.000 2.557 11 S HA 0.618 5.087 4.470 -0.001 0.000 0.291 11 S C -1.057 173.533 174.600 -0.016 0.000 1.116 11 S CA -0.708 57.482 58.200 -0.018 0.000 0.992 11 S CB 0.625 63.809 63.200 -0.026 0.000 1.028 11 S HN 0.599 nan 8.310 nan 0.000 0.484 12 K N 4.186 124.578 120.400 -0.013 0.000 2.545 12 K HA 0.574 4.894 4.320 -0.001 0.000 0.252 12 K C -1.307 175.288 176.600 -0.008 0.000 0.948 12 K CA -0.374 55.908 56.287 -0.009 0.000 0.827 12 K CB 1.701 34.200 32.500 -0.003 0.000 1.128 12 K HN 0.573 nan 8.250 nan 0.000 0.429 13 I N 2.817 123.382 120.570 -0.009 0.000 2.478 13 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 13 I C -0.200 175.916 176.117 -0.001 0.000 1.042 13 I CA -0.902 60.393 61.300 -0.007 0.000 1.067 13 I CB 1.873 39.864 38.000 -0.015 0.000 1.233 13 I HN 0.457 nan 8.210 nan 0.000 0.431 14 K N 6.339 126.742 120.400 0.004 0.000 2.276 14 K HA 0.467 4.786 4.320 -0.001 0.000 0.259 14 K C -0.915 175.691 176.600 0.010 0.000 1.001 14 K CA -0.253 56.041 56.287 0.011 0.000 0.927 14 K CB 0.818 33.325 32.500 0.012 0.000 0.969 14 K HN 0.522 nan 8.250 nan 0.000 0.490 15 L N 3.460 124.694 121.223 0.018 0.000 2.352 15 L HA 0.242 4.582 4.340 -0.001 0.000 0.269 15 L C 1.410 178.294 176.870 0.023 0.000 1.034 15 L CA -1.179 53.672 54.840 0.017 0.000 0.806 15 L CB 1.267 43.340 42.059 0.025 0.000 1.244 15 L HN 0.674 nan 8.230 nan 0.000 0.447 16 K N 1.295 121.708 120.400 0.022 0.000 2.052 16 K HA -0.178 4.142 4.320 -0.001 0.000 0.215 16 K C -0.057 176.561 176.600 0.030 0.000 1.053 16 K CA 1.686 57.987 56.287 0.024 0.000 0.934 16 K CB -0.410 32.105 32.500 0.025 0.000 0.717 16 K HN 0.753 nan 8.250 nan 0.000 0.450 17 E N -1.512 118.713 120.200 0.042 0.000 2.380 17 E HA 0.163 4.513 4.350 -0.001 0.000 0.281 17 E C -1.124 175.525 176.600 0.081 0.000 0.999 17 E CA -0.703 55.728 56.400 0.051 0.000 0.800 17 E CB 0.458 30.184 29.700 0.043 0.000 1.228 17 E HN 0.093 nan 8.360 nan 0.000 0.436 18 T N -0.315 114.285 114.554 0.077 0.000 2.860 18 T HA 0.018 4.368 4.350 -0.001 0.000 0.295 18 T C -0.186 174.617 174.700 0.172 0.000 1.041 18 T CA -0.141 62.021 62.100 0.103 0.000 1.132 18 T CB -0.002 68.900 68.868 0.056 0.000 1.072 18 T HN 0.417 nan 8.240 nan 0.000 0.504 19 F N 2.393 122.350 119.950 0.012 0.000 2.444 19 F HA 0.539 5.065 4.527 -0.001 0.000 0.342 19 F C -0.164 175.640 175.800 0.007 0.000 1.121 19 F CA -0.856 57.151 58.000 0.011 0.000 0.997 19 F CB 1.800 40.814 39.000 0.022 0.000 1.130 19 F HN 0.772 nan 8.300 nan 0.000 0.454 20 T N 7.921 122.149 114.554 -0.543 0.000 2.812 20 T HA 0.655 5.005 4.350 -0.001 0.000 0.282 20 T C -0.245 174.090 174.700 -0.608 0.000 0.990 20 T CA -0.424 61.401 62.100 -0.459 0.000 0.960 20 T CB 1.026 69.745 68.868 -0.248 0.000 0.948 20 T HN 0.582 nan 8.240 nan 0.000 0.438 21 I N -0.398 119.905 120.570 -0.445 0.000 3.206 21 I HA 0.835 5.005 4.170 -0.001 0.000 0.313 21 I C 1.371 177.350 176.117 -0.231 0.000 1.103 21 I CA -1.497 59.607 61.300 -0.328 0.000 0.985 21 I CB 1.148 39.022 38.000 -0.210 0.000 1.240 21 I HN 0.556 nan 8.210 nan 0.000 0.464 22 A N 1.608 124.323 122.820 -0.175 0.000 1.978 22 A HA -0.033 4.286 4.320 -0.001 0.000 0.220 22 A C 1.916 179.404 177.584 -0.160 0.000 1.170 22 A CA 1.611 53.560 52.037 -0.147 0.000 0.636 22 A CB -0.983 17.935 19.000 -0.137 0.000 0.810 22 A HN 0.739 nan 8.150 nan 0.000 0.448 23 L N -1.955 119.161 121.223 -0.178 0.000 2.554 23 L HA 0.312 4.652 4.340 -0.001 0.000 0.226 23 L C 1.319 177.832 176.870 -0.595 0.000 1.137 23 L CA 0.398 55.087 54.840 -0.251 0.000 0.863 23 L CB -0.350 41.693 42.059 -0.028 0.000 0.985 23 L HN 0.626 nan 8.230 nan 0.000 0.451 24 G N -0.586 107.871 108.800 -0.572 0.000 2.334 24 G HA2 0.168 4.128 3.960 -0.001 0.000 0.249 24 G HA3 0.168 4.128 3.960 -0.001 0.000 0.249 24 G C -0.923 173.712 174.900 -0.443 0.000 1.327 24 G CA -0.145 44.595 45.100 -0.599 0.000 0.979 24 G HN 0.025 nan 8.290 nan 0.000 0.471 25 T N -2.038 112.322 114.554 -0.323 0.000 2.883 25 T HA 0.767 5.117 4.350 -0.001 0.000 0.301 25 T C -0.905 173.836 174.700 0.068 0.000 1.158 25 T CA -0.330 61.708 62.100 -0.103 0.000 1.007 25 T CB 2.192 71.014 68.868 -0.077 0.000 1.186 25 T HN 1.661 nan 8.240 nan 0.000 0.499 26 I N 0.570 121.237 120.570 0.161 0.000 2.619 26 I HA 0.464 4.634 4.170 -0.001 0.000 0.292 26 I C -0.023 176.182 176.117 0.147 0.000 1.100 26 I CA -0.771 60.648 61.300 0.198 0.000 1.043 26 I CB 2.276 40.441 38.000 0.274 0.000 1.239 26 I HN 0.943 nan 8.210 nan 0.000 0.420 27 E N 3.336 123.597 120.200 0.102 0.000 2.364 27 E HA 0.119 4.469 4.350 -0.001 0.000 0.203 27 E C -0.192 176.442 176.600 0.057 0.000 0.888 27 E CA 0.074 56.518 56.400 0.074 0.000 0.989 27 E CB 0.688 30.419 29.700 0.052 0.000 0.985 27 E HN 0.636 nan 8.360 nan 0.000 0.499 28 S N 0.233 115.965 115.700 0.052 0.000 2.536 28 S HA 0.708 5.178 4.470 -0.001 0.000 0.287 28 S C -0.536 174.079 174.600 0.024 0.000 1.101 28 S CA -0.997 57.221 58.200 0.031 0.000 0.950 28 S CB 2.046 65.260 63.200 0.023 0.000 1.056 28 S HN 0.116 nan 8.310 nan 0.000 0.481 29 A N 2.476 125.299 122.820 0.004 0.000 2.391 29 A HA 0.547 4.867 4.320 -0.001 0.000 0.316 29 A C -0.726 176.848 177.584 -0.016 0.000 1.381 29 A CA -0.590 51.440 52.037 -0.013 0.000 0.998 29 A CB -0.274 18.706 19.000 -0.032 0.000 1.147 29 A HN 0.764 nan 8.150 nan 0.000 0.545 30 D N 2.504 122.895 120.400 -0.015 0.000 2.392 30 D HA 0.447 5.087 4.640 -0.001 0.000 0.228 30 D C 0.011 176.294 176.300 -0.028 0.000 1.074 30 D CA 0.180 54.170 54.000 -0.017 0.000 0.838 30 D CB 1.578 42.373 40.800 -0.008 0.000 1.067 30 D HN 0.519 nan 8.370 nan 0.000 0.511 31 S N -0.029 115.653 115.700 -0.030 0.000 2.671 31 S HA 0.845 5.315 4.470 -0.001 0.000 0.299 31 S C -0.571 174.013 174.600 -0.026 0.000 1.116 31 S CA -1.070 57.110 58.200 -0.034 0.000 0.912 31 S CB 2.116 65.292 63.200 -0.040 0.000 1.130 31 S HN 0.361 nan 8.310 nan 0.000 0.501 32 A N 1.291 124.097 122.820 -0.024 0.000 2.260 32 A HA 0.701 5.020 4.320 -0.001 0.000 0.314 32 A C -0.351 177.231 177.584 -0.003 0.000 1.257 32 A CA -0.802 51.227 52.037 -0.013 0.000 0.871 32 A CB -0.203 18.787 19.000 -0.016 0.000 1.166 32 A HN 0.797 nan 8.150 nan 0.000 0.522 33 I N 3.208 123.780 120.570 0.004 0.000 2.331 33 I HA 0.335 4.504 4.170 -0.001 0.000 0.292 33 I C -0.494 175.652 176.117 0.049 0.000 0.998 33 I CA -0.532 60.779 61.300 0.020 0.000 1.267 33 I CB 1.632 39.633 38.000 0.001 0.000 1.386 33 I HN 0.293 nan 8.210 nan 0.000 0.476 34 V N 6.139 126.094 119.914 0.070 0.000 2.581 34 V HA 0.389 4.508 4.120 -0.001 0.000 0.303 34 V C -0.287 175.868 176.094 0.102 0.000 1.041 34 V CA -0.641 61.705 62.300 0.076 0.000 0.907 34 V CB 1.968 33.820 31.823 0.048 0.000 0.994 34 V HN 0.687 nan 8.190 nan 0.000 0.442 35 E N 4.152 124.405 120.200 0.089 0.000 2.279 35 E HA 0.474 4.824 4.350 -0.001 0.000 0.252 35 E C -1.290 175.315 176.600 0.008 0.000 0.894 35 E CA -0.348 56.072 56.400 0.033 0.000 0.785 35 E CB 2.194 31.958 29.700 0.106 0.000 1.237 35 E HN 0.541 nan 8.360 nan 0.000 0.418 36 I N 3.607 124.132 120.570 -0.074 0.000 2.304 36 I HA 0.104 4.274 4.170 -0.001 0.000 0.291 36 I C 0.370 176.434 176.117 -0.090 0.000 1.018 36 I CA -0.347 60.902 61.300 -0.085 0.000 1.260 36 I CB 0.740 38.681 38.000 -0.097 0.000 1.390 36 I HN 0.476 nan 8.210 nan 0.000 0.475 37 E N 5.083 125.248 120.200 -0.057 0.000 2.175 37 E HA 0.420 4.770 4.350 -0.001 0.000 0.278 37 E C -0.529 176.042 176.600 -0.048 0.000 0.969 37 E CA -0.818 55.561 56.400 -0.035 0.000 0.796 37 E CB 1.416 31.140 29.700 0.040 0.000 1.104 37 E HN 0.575 nan 8.360 nan 0.000 0.395 38 T N 0.118 114.644 114.554 -0.046 0.000 2.913 38 T HA 0.084 4.434 4.350 -0.001 0.000 0.287 38 T C 1.046 175.733 174.700 -0.023 0.000 1.008 38 T CA -0.345 61.732 62.100 -0.039 0.000 1.067 38 T CB 1.351 70.197 68.868 -0.036 0.000 0.996 38 T HN 0.715 nan 8.240 nan 0.000 0.513 39 E N 0.982 121.170 120.200 -0.019 0.000 2.401 39 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 39 E C 1.370 177.966 176.600 -0.007 0.000 1.023 39 E CA 1.036 57.429 56.400 -0.012 0.000 0.859 39 E CB -0.099 29.594 29.700 -0.012 0.000 0.780 39 E HN 0.861 nan 8.360 nan 0.000 0.523 40 E N 0.492 120.688 120.200 -0.007 0.000 2.479 40 E HA 0.075 4.424 4.350 -0.001 0.000 0.193 40 E C 1.284 177.881 176.600 -0.005 0.000 1.049 40 E CA 0.648 57.046 56.400 -0.004 0.000 0.870 40 E CB 0.812 30.512 29.700 -0.000 0.000 0.944 40 E HN 0.376 nan 8.360 nan 0.000 0.492 41 G N 1.266 110.061 108.800 -0.008 0.000 2.278 41 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.210 41 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.210 41 G C 0.228 175.117 174.900 -0.017 0.000 1.000 41 G CA -0.002 45.093 45.100 -0.009 0.000 0.635 41 G HN 0.197 nan 8.290 nan 0.000 0.495 42 L N 1.491 122.699 121.223 -0.024 0.000 2.456 42 L HA 0.505 4.844 4.340 -0.001 0.000 0.272 42 L C 0.362 177.187 176.870 -0.074 0.000 1.189 42 L CA -0.306 54.508 54.840 -0.042 0.000 0.846 42 L CB 1.259 43.295 42.059 -0.039 0.000 1.111 42 L HN 0.005 nan 8.230 nan 0.000 0.475 43 V N 1.765 121.608 119.914 -0.118 0.000 2.487 43 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 43 V C 0.431 176.305 176.094 -0.367 0.000 1.028 43 V CA -0.576 61.592 62.300 -0.220 0.000 0.860 43 V CB 1.589 33.269 31.823 -0.238 0.000 0.991 43 V HN 0.870 nan 8.190 nan 0.000 0.427 44 G N 3.023 111.626 108.800 -0.330 0.000 2.356 44 G HA2 0.602 4.562 3.960 -0.001 0.000 0.322 44 G HA3 0.602 4.562 3.960 -0.001 0.000 0.322 44 G C -1.446 173.254 174.900 -0.334 0.000 1.125 44 G CA -0.315 44.612 45.100 -0.289 0.000 0.885 44 G HN 0.471 nan 8.290 nan 0.000 0.467 45 Y N 0.741 121.044 120.300 0.005 0.000 2.320 45 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 45 Y C 0.920 176.821 175.900 0.001 0.000 1.055 45 Y CA -0.203 57.897 58.100 0.000 0.000 1.143 45 Y CB 2.214 40.671 38.460 -0.005 0.000 1.193 45 Y HN 0.720 nan 8.280 nan 0.000 0.477 46 G N 1.421 110.315 108.800 0.157 0.000 2.818 46 G HA2 0.684 4.643 3.960 -0.001 0.000 0.286 46 G HA3 0.684 4.643 3.960 -0.001 0.000 0.286 46 G C -1.769 173.170 174.900 0.065 0.000 1.364 46 G CA -0.790 44.362 45.100 0.087 0.000 0.938 46 G HN 0.519 nan 8.290 nan 0.000 0.490 47 E N -1.585 118.635 120.200 0.033 0.000 2.388 47 E HA 0.538 4.887 4.350 -0.001 0.000 0.280 47 E C -1.217 175.379 176.600 -0.007 0.000 1.019 47 E CA -0.929 55.477 56.400 0.010 0.000 0.806 47 E CB 1.915 31.613 29.700 -0.004 0.000 1.246 47 E HN 0.922 nan 8.360 nan 0.000 0.443 48 G N 0.824 109.613 108.800 -0.019 0.000 2.760 48 G HA2 0.563 4.522 3.960 -0.001 0.000 0.285 48 G HA3 0.563 4.522 3.960 -0.001 0.000 0.285 48 G C -0.624 174.245 174.900 -0.052 0.000 1.496 48 G CA -0.403 44.676 45.100 -0.036 0.000 1.026 48 G HN 0.422 nan 8.290 nan 0.000 0.536 49 G N 3.769 112.528 108.800 -0.069 0.000 3.005 49 G HA2 0.613 4.573 3.960 -0.001 0.000 0.342 49 G HA3 0.613 4.573 3.960 -0.001 0.000 0.342 49 G C -2.329 172.509 174.900 -0.104 0.000 1.101 49 G CA -1.337 43.715 45.100 -0.080 0.000 1.225 49 G HN 0.432 nan 8.290 nan 0.000 0.462 50 P HA 0.205 nan 4.420 nan 0.000 0.276 50 P C 0.325 177.536 177.300 -0.147 0.000 1.253 50 P CA 0.045 63.074 63.100 -0.117 0.000 0.766 50 P CB 1.876 33.522 31.700 -0.089 0.000 0.845 51 G N 3.741 112.417 108.800 -0.206 0.000 2.504 51 G HA2 0.185 4.144 3.960 -0.001 0.000 0.326 51 G HA3 0.185 4.144 3.960 -0.001 0.000 0.326 51 G C 0.915 175.619 174.900 -0.328 0.000 1.073 51 G CA -0.601 44.285 45.100 -0.358 0.000 1.030 51 G HN 0.570 nan 8.290 nan 0.000 0.448 52 I N 2.565 122.995 120.570 -0.234 0.000 2.194 52 I HA -0.185 3.984 4.170 -0.001 0.000 0.246 52 I C 1.939 178.060 176.117 0.007 0.000 1.093 52 I CA 1.334 62.598 61.300 -0.060 0.000 1.355 52 I CB 0.145 38.171 38.000 0.044 0.000 1.046 52 I HN 0.620 nan 8.210 nan 0.000 0.413 53 F N -1.029 118.951 119.950 0.050 0.000 2.693 53 F HA 0.349 4.876 4.527 -0.000 0.000 0.303 53 F C 1.263 177.106 175.800 0.072 0.000 1.143 53 F CA -0.066 57.965 58.000 0.053 0.000 1.389 53 F CB -0.610 38.410 39.000 0.033 0.000 1.060 53 F HN -0.072 nan 8.300 nan 0.000 0.535 54 I N -0.143 120.387 120.570 -0.067 0.000 3.739 54 I HA -0.027 4.142 4.170 -0.001 0.000 0.272 54 I C 2.000 178.219 176.117 0.169 0.000 1.167 54 I CA 1.022 62.341 61.300 0.032 0.000 1.386 54 I CB 0.267 38.183 38.000 -0.140 0.000 1.490 54 I HN 0.224 nan 8.210 nan 0.000 0.452 55 T N -2.762 111.849 114.554 0.096 0.000 2.985 55 T HA 0.339 4.689 4.350 -0.001 0.000 0.254 55 T C 1.514 176.402 174.700 0.313 0.000 1.021 55 T CA 0.628 62.896 62.100 0.280 0.000 0.957 55 T CB 1.071 70.006 68.868 0.112 0.000 1.047 55 T HN 0.459 nan 8.240 nan 0.000 0.511 56 G N 1.411 110.309 108.800 0.163 0.000 2.176 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.253 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.253 56 G C -0.186 174.783 174.900 0.115 0.000 0.979 56 G CA 0.093 45.283 45.100 0.151 0.000 0.641 56 G HN 0.661 nan 8.290 nan 0.000 0.530 57 E N 1.221 121.466 120.200 0.075 0.000 2.366 57 E HA 0.495 4.845 4.350 -0.001 0.000 0.266 57 E C 0.690 177.282 176.600 -0.014 0.000 1.051 57 E CA 0.596 57.001 56.400 0.009 0.000 0.884 57 E CB 0.760 30.420 29.700 -0.066 0.000 1.006 57 E HN 0.450 nan 8.360 nan 0.000 0.417 58 T N -0.452 114.092 114.554 -0.016 0.000 2.907 58 T HA 0.221 4.571 4.350 -0.001 0.000 0.292 58 T C 0.621 175.303 174.700 -0.030 0.000 1.043 58 T CA -0.913 61.177 62.100 -0.016 0.000 1.003 58 T CB 1.262 70.130 68.868 0.001 0.000 1.084 58 T HN 0.312 nan 8.240 nan 0.000 0.483 59 L N 2.137 123.344 121.223 -0.026 0.000 2.013 59 L HA 0.066 4.405 4.340 -0.001 0.000 0.212 59 L C 2.764 179.615 176.870 -0.030 0.000 1.073 59 L CA 2.699 57.521 54.840 -0.029 0.000 0.753 59 L CB -1.359 40.688 42.059 -0.020 0.000 0.890 59 L HN 0.965 nan 8.230 nan 0.000 0.432 60 A N -0.804 122.003 122.820 -0.023 0.000 1.902 60 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 60 A C 2.324 179.885 177.584 -0.037 0.000 1.181 60 A CA 1.663 53.685 52.037 -0.024 0.000 0.623 60 A CB -1.520 17.471 19.000 -0.015 0.000 0.818 60 A HN 0.549 nan 8.150 nan 0.000 0.443 61 G N -1.470 107.307 108.800 -0.038 0.000 2.394 61 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.215 61 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.215 61 G C 1.552 176.401 174.900 -0.084 0.000 1.165 61 G CA 1.505 46.573 45.100 -0.052 0.000 0.784 61 G HN 0.418 nan 8.290 nan 0.000 0.535 62 T N 1.481 115.989 114.554 -0.077 0.000 2.788 62 T HA -0.034 4.315 4.350 -0.001 0.000 0.268 62 T C 2.422 177.065 174.700 -0.095 0.000 1.044 62 T CA 0.849 62.894 62.100 -0.091 0.000 1.139 62 T CB -0.172 68.654 68.868 -0.070 0.000 0.867 62 T HN 0.137 nan 8.240 nan 0.000 0.454 63 L N 0.641 121.821 121.223 -0.072 0.000 2.027 63 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 63 L C 2.786 179.603 176.870 -0.088 0.000 1.074 63 L CA 1.538 56.341 54.840 -0.062 0.000 0.745 63 L CB -0.513 41.523 42.059 -0.040 0.000 0.898 63 L HN 0.328 nan 8.230 nan 0.000 0.433 64 E N -0.348 119.795 120.200 -0.095 0.000 2.153 64 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 64 E C 1.860 178.347 176.600 -0.188 0.000 0.988 64 E CA 1.683 58.017 56.400 -0.111 0.000 0.811 64 E CB 0.115 29.762 29.700 -0.088 0.000 0.746 64 E HN 0.395 nan 8.360 nan 0.000 0.466 65 T N 1.033 115.430 114.554 -0.262 0.000 2.770 65 T HA -0.047 4.303 4.350 -0.001 0.000 0.263 65 T C 1.886 176.194 174.700 -0.655 0.000 1.039 65 T CA 1.151 62.941 62.100 -0.516 0.000 1.142 65 T CB -0.167 68.382 68.868 -0.532 0.000 0.868 65 T HN 0.179 nan 8.240 nan 0.000 0.435 66 I N 1.236 121.605 120.570 -0.335 0.000 2.248 66 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 66 I C 2.627 178.702 176.117 -0.071 0.000 1.107 66 I CA 1.493 62.725 61.300 -0.113 0.000 1.373 66 I CB -0.429 37.559 38.000 -0.020 0.000 1.055 66 I HN 0.378 nan 8.210 nan 0.000 0.418 67 E N 0.645 120.783 120.200 -0.104 0.000 2.110 67 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 67 E C 2.341 178.905 176.600 -0.060 0.000 0.988 67 E CA 1.090 57.452 56.400 -0.062 0.000 0.804 67 E CB -0.086 29.579 29.700 -0.059 0.000 0.745 67 E HN 0.508 nan 8.360 nan 0.000 0.458 68 L N 0.047 121.192 121.223 -0.131 0.000 2.093 68 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 68 L C 2.299 179.200 176.870 0.050 0.000 1.085 68 L CA 0.659 55.447 54.840 -0.087 0.000 0.755 68 L CB -0.342 41.614 42.059 -0.170 0.000 0.904 68 L HN 0.088 nan 8.230 nan 0.000 0.435 69 F N 0.632 120.553 119.950 -0.048 0.000 2.084 69 F HA -0.051 4.476 4.527 -0.001 0.000 0.296 69 F C 2.585 178.344 175.800 -0.068 0.000 1.111 69 F CA 0.937 58.900 58.000 -0.062 0.000 1.224 69 F CB -1.663 37.292 39.000 -0.074 0.000 0.991 69 F HN 0.008 nan 8.300 nan 0.000 0.471 70 G N -0.385 108.497 108.800 0.137 0.000 2.513 70 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 70 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 70 G C 1.534 176.434 174.900 -0.001 0.000 1.160 70 G CA 0.698 45.816 45.100 0.030 0.000 0.767 70 G HN 0.266 nan 8.290 nan 0.000 0.571 71 Q N 0.169 119.973 119.800 0.007 0.000 2.369 71 Q HA 0.145 4.485 4.340 -0.001 0.000 0.206 71 Q C 2.633 178.635 176.000 0.003 0.000 0.963 71 Q CA 1.012 56.812 55.803 -0.006 0.000 0.894 71 Q CB -0.176 28.558 28.738 -0.007 0.000 0.965 71 Q HN 0.522 nan 8.270 nan 0.000 0.475 72 A N 0.772 123.607 122.820 0.025 0.000 2.081 72 A HA 0.045 4.364 4.320 -0.001 0.000 0.214 72 A C 1.823 179.400 177.584 -0.012 0.000 1.158 72 A CA 0.236 52.284 52.037 0.019 0.000 0.724 72 A CB -0.223 18.810 19.000 0.054 0.000 0.826 72 A HN 0.416 nan 8.150 nan 0.000 0.463 73 I N -3.330 117.225 120.570 -0.026 0.000 3.883 73 I HA 0.348 4.518 4.170 -0.001 0.000 0.326 73 I C -0.049 176.036 176.117 -0.053 0.000 1.283 73 I CA -0.353 60.914 61.300 -0.055 0.000 1.161 73 I CB -0.104 37.845 38.000 -0.085 0.000 1.012 73 I HN -0.044 nan 8.210 nan 0.000 0.421 74 I N 3.878 124.422 120.570 -0.044 0.000 2.741 74 I HA 0.065 4.234 4.170 -0.001 0.000 0.288 74 I C 1.451 177.545 176.117 -0.038 0.000 1.192 74 I CA 1.520 62.793 61.300 -0.046 0.000 1.426 74 I CB 0.166 38.141 38.000 -0.042 0.000 1.367 74 I HN 0.590 nan 8.210 nan 0.000 0.563 75 G N 5.291 114.068 108.800 -0.038 0.000 2.141 75 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 75 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 75 G C -0.108 174.775 174.900 -0.029 0.000 0.982 75 G CA -0.475 44.608 45.100 -0.029 0.000 0.662 75 G HN 0.469 nan 8.290 nan 0.000 0.527 76 L N 0.159 121.359 121.223 -0.039 0.000 2.334 76 L HA 0.511 4.851 4.340 -0.001 0.000 0.272 76 L C 0.411 177.259 176.870 -0.037 0.000 1.020 76 L CA -1.256 53.560 54.840 -0.039 0.000 0.812 76 L CB 1.340 43.365 42.059 -0.056 0.000 1.264 76 L HN 0.112 nan 8.230 nan 0.000 0.439 77 N N 2.005 120.694 118.700 -0.018 0.000 2.488 77 N HA 0.156 4.895 4.740 -0.001 0.000 0.274 77 N C -2.008 173.482 175.510 -0.033 0.000 1.111 77 N CA -1.601 51.456 53.050 0.010 0.000 0.974 77 N CB 1.822 40.348 38.487 0.064 0.000 1.089 77 N HN 0.249 nan 8.380 nan 0.000 0.465 78 P HA -0.029 nan 4.420 nan 0.000 0.221 78 P C 0.668 177.765 177.300 -0.339 0.000 1.145 78 P CA 1.021 63.979 63.100 -0.238 0.000 0.795 78 P CB 0.046 31.560 31.700 -0.311 0.000 0.775 79 F N -1.341 118.528 119.950 -0.135 0.000 2.558 79 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 79 F C 1.398 177.123 175.800 -0.126 0.000 1.119 79 F CA 0.657 58.571 58.000 -0.143 0.000 1.451 79 F CB -0.680 38.259 39.000 -0.101 0.000 1.091 79 F HN -0.136 nan 8.300 nan 0.000 0.563 80 N N 1.347 120.068 118.700 0.034 0.000 3.243 80 N HA -0.026 4.713 4.740 -0.001 0.000 0.310 80 N C 1.371 176.842 175.510 -0.066 0.000 1.313 80 N CA 0.113 53.161 53.050 -0.002 0.000 1.204 80 N CB -0.496 37.986 38.487 -0.009 0.000 1.483 80 N HN 0.173 nan 8.380 nan 0.000 0.553 81 I N 0.445 120.962 120.570 -0.088 0.000 2.454 81 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 81 I C 1.813 177.844 176.117 -0.143 0.000 1.156 81 I CA 1.304 62.530 61.300 -0.124 0.000 1.433 81 I CB 0.176 38.111 38.000 -0.109 0.000 1.082 81 I HN 0.280 nan 8.210 nan 0.000 0.432 82 E N 0.546 120.701 120.200 -0.075 0.000 2.028 82 E HA -0.285 4.065 4.350 -0.001 0.000 0.191 82 E C 2.160 178.725 176.600 -0.060 0.000 0.988 82 E CA 1.348 57.714 56.400 -0.057 0.000 0.799 82 E CB -0.381 29.339 29.700 0.034 0.000 0.755 82 E HN 0.526 nan 8.360 nan 0.000 0.447 83 K N 0.814 121.184 120.400 -0.050 0.000 2.148 83 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 83 K C 2.250 178.794 176.600 -0.094 0.000 1.050 83 K CA 0.633 56.888 56.287 -0.053 0.000 0.942 83 K CB -0.072 32.403 32.500 -0.041 0.000 0.724 83 K HN 0.026 nan 8.250 nan 0.000 0.446 84 I N 0.544 121.030 120.570 -0.139 0.000 2.179 84 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 84 I C 2.332 178.264 176.117 -0.308 0.000 1.088 84 I CA 1.183 62.348 61.300 -0.226 0.000 1.357 84 I CB -0.393 37.444 38.000 -0.271 0.000 1.051 84 I HN 0.331 nan 8.210 nan 0.000 0.409 85 H N 0.202 119.116 119.070 -0.259 0.000 2.423 85 H HA -0.162 4.393 4.556 -0.001 0.000 0.297 85 H C 2.088 177.308 175.328 -0.179 0.000 1.075 85 H CA 1.473 57.369 56.048 -0.254 0.000 1.342 85 H CB 0.020 29.599 29.762 -0.304 0.000 1.395 85 H HN 0.471 nan 8.280 nan 0.000 0.530 86 E N 0.898 121.079 120.200 -0.032 0.000 2.051 86 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 86 E C 2.210 178.782 176.600 -0.046 0.000 0.991 86 E CA 1.225 57.613 56.400 -0.021 0.000 0.799 86 E CB 0.172 29.862 29.700 -0.016 0.000 0.748 86 E HN 0.112 nan 8.360 nan 0.000 0.449 87 V N 1.329 121.190 119.914 -0.088 0.000 2.358 87 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 87 V C 2.527 178.553 176.094 -0.114 0.000 1.047 87 V CA 1.884 64.135 62.300 -0.082 0.000 1.035 87 V CB -0.469 31.299 31.823 -0.093 0.000 0.658 87 V HN 0.376 nan 8.190 nan 0.000 0.452 88 M N -0.291 119.130 119.600 -0.297 0.000 2.117 88 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 88 M C 1.961 178.185 176.300 -0.127 0.000 1.065 88 M CA 1.719 56.681 55.300 -0.563 0.000 1.114 88 M CB -0.707 31.236 32.600 -1.095 0.000 1.361 88 M HN 0.327 nan 8.290 nan 0.000 0.408 89 D N 0.335 120.701 120.400 -0.058 0.000 2.178 89 D HA -0.119 4.521 4.640 -0.001 0.000 0.202 89 D C 1.978 178.324 176.300 0.078 0.000 0.974 89 D CA 0.929 54.960 54.000 0.051 0.000 0.841 89 D CB -0.277 40.557 40.800 0.056 0.000 0.953 89 D HN 0.118 nan 8.370 nan 0.000 0.478 90 K N 0.742 121.174 120.400 0.054 0.000 2.148 90 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 90 K C 2.118 178.772 176.600 0.090 0.000 1.050 90 K CA 0.345 56.669 56.287 0.061 0.000 0.942 90 K CB -0.163 32.360 32.500 0.038 0.000 0.724 90 K HN 0.249 nan 8.250 nan 0.000 0.446 91 I N -0.576 120.080 120.570 0.142 0.000 2.339 91 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 91 I C 1.029 177.247 176.117 0.168 0.000 1.096 91 I CA 0.353 61.759 61.300 0.177 0.000 1.408 91 I CB 0.077 38.259 38.000 0.302 0.000 1.092 91 I HN -0.091 nan 8.210 nan 0.000 0.423 92 S N -0.087 115.760 115.700 0.246 0.000 2.519 92 S HA 0.600 5.070 4.470 -0.001 0.000 0.309 92 S C 0.518 175.231 174.600 0.188 0.000 1.100 92 S CA -0.473 57.842 58.200 0.192 0.000 1.059 92 S CB 1.782 65.105 63.200 0.205 0.000 1.008 92 S HN 0.221 nan 8.310 nan 0.000 0.478 93 A N 3.824 126.745 122.820 0.169 0.000 2.167 93 A HA 0.379 4.699 4.320 -0.001 0.000 0.214 93 A C 0.187 177.953 177.584 0.304 0.000 1.151 93 A CA 0.473 52.623 52.037 0.188 0.000 0.735 93 A CB -0.239 18.849 19.000 0.147 0.000 0.802 93 A HN 0.961 nan 8.150 nan 0.000 0.467 94 F N -1.800 118.211 119.950 0.102 0.000 2.911 94 F HA 0.491 5.017 4.527 -0.001 0.000 0.349 94 F C -0.726 175.138 175.800 0.106 0.000 1.222 94 F CA -0.350 57.714 58.000 0.108 0.000 1.164 94 F CB 0.814 39.871 39.000 0.095 0.000 1.454 94 F HN 0.214 nan 8.300 nan 0.000 0.616 95 A N 7.248 129.771 122.820 -0.495 0.000 2.778 95 A HA 0.369 4.688 4.320 -0.001 0.000 0.249 95 A C -2.629 174.796 177.584 -0.264 0.000 1.317 95 A CA -0.428 51.366 52.037 -0.405 0.000 1.170 95 A CB -0.161 18.776 19.000 -0.105 0.000 1.341 95 A HN 0.372 nan 8.150 nan 0.000 0.785 96 P HA -0.099 nan 4.420 nan 0.000 0.223 96 P C 1.469 178.690 177.300 -0.131 0.000 1.151 96 P CA 1.582 64.562 63.100 -0.200 0.000 0.787 96 P CB 0.309 31.872 31.700 -0.228 0.000 0.788 97 A N 0.811 123.532 122.820 -0.165 0.000 1.872 97 A HA 0.049 4.369 4.320 -0.001 0.000 0.214 97 A C 2.516 180.079 177.584 -0.036 0.000 1.187 97 A CA 1.884 53.858 52.037 -0.105 0.000 0.614 97 A CB -1.458 17.470 19.000 -0.120 0.000 0.826 97 A HN 0.225 nan 8.150 nan 0.000 0.442 98 A N -0.035 122.784 122.820 -0.002 0.000 1.898 98 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 98 A C 2.092 179.803 177.584 0.211 0.000 1.181 98 A CA 1.673 53.771 52.037 0.102 0.000 0.620 98 A CB -0.415 18.625 19.000 0.068 0.000 0.819 98 A HN 0.519 nan 8.150 nan 0.000 0.442 99 K N -0.134 120.386 120.400 0.200 0.000 2.097 99 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 99 K C 2.204 178.802 176.600 -0.004 0.000 1.049 99 K CA 1.073 57.371 56.287 0.018 0.000 0.933 99 K CB -0.302 32.197 32.500 -0.001 0.000 0.717 99 K HN 0.433 nan 8.250 nan 0.000 0.442 100 A N 1.516 124.351 122.820 0.026 0.000 1.969 100 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 100 A C 2.348 179.942 177.584 0.017 0.000 1.169 100 A CA 1.618 53.669 52.037 0.023 0.000 0.635 100 A CB -0.513 18.482 19.000 -0.009 0.000 0.810 100 A HN 0.318 nan 8.150 nan 0.000 0.445 101 A N 0.114 122.946 122.820 0.020 0.000 1.873 101 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 101 A C 2.029 179.625 177.584 0.020 0.000 1.186 101 A CA 1.549 53.601 52.037 0.025 0.000 0.616 101 A CB -0.435 18.584 19.000 0.032 0.000 0.823 101 A HN 0.385 nan 8.150 nan 0.000 0.442 102 I N 0.485 121.057 120.570 0.003 0.000 2.163 102 I HA -0.202 3.967 4.170 -0.001 0.000 0.240 102 I C 2.359 178.440 176.117 -0.061 0.000 1.081 102 I CA 1.831 63.102 61.300 -0.048 0.000 1.353 102 I CB -1.401 36.526 38.000 -0.122 0.000 1.054 102 I HN 0.494 nan 8.210 nan 0.000 0.407 103 D N 1.398 121.758 120.400 -0.067 0.000 2.126 103 D HA -0.236 4.404 4.640 -0.001 0.000 0.190 103 D C 2.292 178.702 176.300 0.183 0.000 1.001 103 D CA 1.771 55.808 54.000 0.061 0.000 0.841 103 D CB -0.030 40.870 40.800 0.165 0.000 0.949 103 D HN 0.323 nan 8.370 nan 0.000 0.446 104 I N 1.107 121.738 120.570 0.102 0.000 2.208 104 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 104 I C 2.803 178.980 176.117 0.101 0.000 1.097 104 I CA 1.134 62.492 61.300 0.096 0.000 1.363 104 I CB -0.372 37.657 38.000 0.049 0.000 1.051 104 I HN 0.043 nan 8.210 nan 0.000 0.413 105 A N 0.038 122.889 122.820 0.052 0.000 1.877 105 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 105 A C 2.474 180.036 177.584 -0.036 0.000 1.186 105 A CA 1.958 54.000 52.037 0.008 0.000 0.620 105 A CB -1.285 17.702 19.000 -0.021 0.000 0.822 105 A HN 0.543 nan 8.150 nan 0.000 0.443 106 C N -2.255 117.015 119.300 -0.049 0.000 2.413 106 C HA -0.136 4.324 4.460 -0.001 0.000 0.276 106 C C 2.521 177.381 174.990 -0.216 0.000 1.248 106 C CA 1.040 59.964 59.018 -0.157 0.000 1.742 106 C CB -1.687 25.941 27.740 -0.185 0.000 2.017 106 C HN 0.695 nan 8.230 nan 0.000 0.481 107 Y N 0.796 121.014 120.300 -0.137 0.000 2.293 107 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 107 Y C 2.197 178.008 175.900 -0.148 0.000 1.137 107 Y CA 2.031 60.049 58.100 -0.135 0.000 1.202 107 Y CB -0.507 37.917 38.460 -0.059 0.000 0.990 107 Y HN 0.364 nan 8.280 nan 0.000 0.537 108 D N -0.026 120.393 120.400 0.031 0.000 2.117 108 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 108 D C 2.006 178.255 176.300 -0.085 0.000 0.987 108 D CA 1.266 55.258 54.000 -0.015 0.000 0.829 108 D CB -0.257 40.557 40.800 0.023 0.000 0.961 108 D HN 0.279 nan 8.370 nan 0.000 0.460 109 L N -0.387 120.748 121.223 -0.146 0.000 2.046 109 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 109 L C 2.713 179.422 176.870 -0.268 0.000 1.077 109 L CA 0.907 55.633 54.840 -0.191 0.000 0.747 109 L CB -0.373 41.552 42.059 -0.224 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 M N -0.682 118.644 119.600 -0.456 0.000 2.080 110 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 110 M C 2.321 178.536 176.300 -0.143 0.000 1.068 110 M CA 2.052 56.964 55.300 -0.648 0.000 1.109 110 M CB -0.973 31.166 32.600 -0.767 0.000 1.342 110 M HN 0.373 nan 8.290 nan 0.000 0.405 111 G N -0.426 108.312 108.800 -0.104 0.000 2.442 111 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 111 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 111 G C 1.389 176.275 174.900 -0.023 0.000 1.141 111 G CA 0.668 45.737 45.100 -0.050 0.000 0.763 111 G HN 0.495 nan 8.290 nan 0.000 0.554 112 Q N -0.276 119.505 119.800 -0.032 0.000 1.990 112 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 112 Q C 2.541 178.556 176.000 0.026 0.000 0.980 112 Q CA 1.454 57.252 55.803 -0.008 0.000 0.832 112 Q CB -0.190 28.534 28.738 -0.023 0.000 0.897 112 Q HN 0.299 nan 8.270 nan 0.000 0.427 113 K N 0.827 121.260 120.400 0.055 0.000 2.160 113 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 113 K C 1.487 178.165 176.600 0.129 0.000 1.047 113 K CA 1.526 57.887 56.287 0.124 0.000 0.930 113 K CB -0.268 32.391 32.500 0.265 0.000 0.720 113 K HN 0.233 nan 8.250 nan 0.000 0.450 114 A N -0.298 122.611 122.820 0.149 0.000 2.238 114 A HA 0.077 4.397 4.320 -0.001 0.000 0.210 114 A C -0.118 177.488 177.584 0.037 0.000 1.179 114 A CA 0.481 52.574 52.037 0.094 0.000 0.827 114 A CB -0.152 18.925 19.000 0.129 0.000 0.856 114 A HN 0.453 nan 8.150 nan 0.000 0.488 115 Q N -1.294 118.522 119.800 0.028 0.000 2.463 115 Q HA -0.158 4.181 4.340 -0.001 0.000 0.299 115 Q C -1.204 174.789 176.000 -0.012 0.000 1.353 115 Q CA 0.663 56.470 55.803 0.007 0.000 0.828 115 Q CB -1.851 26.892 28.738 0.008 0.000 1.157 115 Q HN 0.638 nan 8.270 nan 0.000 0.436 116 L N 0.095 121.300 121.223 -0.030 0.000 2.422 116 L HA 0.623 4.962 4.340 -0.001 0.000 0.264 116 L C -2.171 174.618 176.870 -0.135 0.000 0.984 116 L CA -2.326 52.466 54.840 -0.080 0.000 0.819 116 L CB 1.998 44.014 42.059 -0.072 0.000 1.330 116 L HN -0.117 nan 8.230 nan 0.000 0.410 117 P HA 0.009 nan 4.420 nan 0.000 0.271 117 P C 0.626 177.704 177.300 -0.371 0.000 1.218 117 P CA -0.454 62.492 63.100 -0.257 0.000 0.780 117 P CB 1.381 32.927 31.700 -0.258 0.000 0.901 118 L N 4.197 125.159 121.223 -0.436 0.000 2.051 118 L HA -0.246 4.094 4.340 -0.001 0.000 0.214 118 L C 2.504 179.305 176.870 -0.114 0.000 1.076 118 L CA 2.082 56.716 54.840 -0.345 0.000 0.758 118 L CB -2.023 39.700 42.059 -0.560 0.000 0.890 118 L HN 0.471 nan 8.230 nan 0.000 0.433 119 Y N -1.719 118.638 120.300 0.096 0.000 2.465 119 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 119 Y C 2.034 178.007 175.900 0.123 0.000 1.150 119 Y CA 1.080 59.298 58.100 0.196 0.000 1.293 119 Y CB -1.107 37.526 38.460 0.289 0.000 0.977 119 Y HN 0.295 nan 8.280 nan 0.000 0.556 120 Q N 0.544 120.168 119.800 -0.293 0.000 2.331 120 Q HA 0.124 4.464 4.340 -0.001 0.000 0.203 120 Q C 1.968 177.964 176.000 -0.005 0.000 0.944 120 Q CA 0.833 56.547 55.803 -0.148 0.000 0.892 120 Q CB 0.119 28.688 28.738 -0.283 0.000 0.983 120 Q HN 0.627 nan 8.270 nan 0.000 0.482 121 L N -0.316 120.914 121.223 0.011 0.000 2.529 121 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 121 L C 1.577 178.522 176.870 0.125 0.000 1.113 121 L CA 0.232 55.118 54.840 0.077 0.000 0.861 121 L CB 0.168 42.284 42.059 0.095 0.000 1.012 121 L HN 0.079 nan 8.230 nan 0.000 0.461 122 L N -1.277 120.024 121.223 0.130 0.000 2.640 122 L HA 0.358 4.697 4.340 -0.001 0.000 0.230 122 L C 1.319 178.264 176.870 0.124 0.000 1.123 122 L CA 0.599 55.518 54.840 0.132 0.000 0.900 122 L CB 0.388 42.518 42.059 0.118 0.000 1.146 122 L HN 0.337 nan 8.230 nan 0.000 0.484 123 G N -1.384 107.502 108.800 0.143 0.000 3.382 123 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.214 123 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.214 123 G C 0.953 175.973 174.900 0.200 0.000 1.025 123 G CA -0.081 45.108 45.100 0.147 0.000 0.869 123 G HN 0.227 nan 8.290 nan 0.000 0.458 124 G N -0.244 108.712 108.800 0.261 0.000 2.212 124 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.267 124 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.267 124 G C 0.928 175.984 174.900 0.259 0.000 1.002 124 G CA 1.365 46.653 45.100 0.313 0.000 0.729 124 G HN 1.318 nan 8.290 nan 0.000 0.517 125 Y N 0.585 120.949 120.300 0.107 0.000 2.224 125 Y HA 0.200 4.749 4.550 -0.001 0.000 0.289 125 Y C 1.340 177.249 175.900 0.014 0.000 1.146 125 Y CA 1.901 60.032 58.100 0.052 0.000 1.182 125 Y CB 0.395 38.875 38.460 0.034 0.000 0.983 125 Y HN 0.369 nan 8.280 nan 0.000 0.524 126 D N -2.294 118.088 120.400 -0.030 0.000 2.643 126 D HA 0.118 4.757 4.640 -0.001 0.000 0.283 126 D C -0.747 175.317 176.300 -0.393 0.000 1.242 126 D CA -0.226 53.660 54.000 -0.191 0.000 0.863 126 D CB 0.846 41.564 40.800 -0.137 0.000 1.382 126 D HN 0.173 nan 8.370 nan 0.000 0.444 127 N N 0.003 118.412 118.700 -0.485 0.000 2.197 127 N HA 0.052 4.791 4.740 -0.001 0.000 0.228 127 N C -0.283 174.953 175.510 -0.457 0.000 1.212 127 N CA -0.094 52.439 53.050 -0.861 0.000 0.883 127 N CB 0.800 38.896 38.487 -0.651 0.000 1.107 127 N HN 0.567 nan 8.380 nan 0.000 0.519 128 Q N -1.524 118.105 119.800 -0.285 0.000 2.626 128 Q HA 0.729 5.069 4.340 -0.001 0.000 0.300 128 Q C -1.786 174.142 176.000 -0.119 0.000 0.988 128 Q CA -1.121 54.578 55.803 -0.174 0.000 0.761 128 Q CB 2.348 31.010 28.738 -0.126 0.000 1.494 128 Q HN -0.109 nan 8.270 nan 0.000 0.439 129 V N 0.771 120.637 119.914 -0.079 0.000 2.924 129 V HA 0.504 4.623 4.120 -0.001 0.000 0.300 129 V C -1.886 174.198 176.094 -0.017 0.000 1.227 129 V CA -0.610 61.666 62.300 -0.040 0.000 0.954 129 V CB 2.076 33.877 31.823 -0.036 0.000 1.055 129 V HN 0.819 nan 8.190 nan 0.000 0.429 130 I N 5.520 126.091 120.570 0.001 0.000 2.312 130 I HA 0.424 4.594 4.170 -0.001 0.000 0.290 130 I C 0.386 176.539 176.117 0.060 0.000 1.008 130 I CA -0.084 61.226 61.300 0.016 0.000 1.226 130 I CB 1.669 39.673 38.000 0.006 0.000 1.371 130 I HN 0.714 nan 8.210 nan 0.000 0.468 131 T N 3.846 118.468 114.554 0.114 0.000 2.952 131 T HA 0.372 4.722 4.350 -0.001 0.000 0.286 131 T C -0.450 174.444 174.700 0.323 0.000 1.024 131 T CA -0.649 61.557 62.100 0.177 0.000 1.029 131 T CB 1.311 70.283 68.868 0.173 0.000 1.094 131 T HN 0.701 nan 8.240 nan 0.000 0.515 132 D N 1.343 121.897 120.400 0.257 0.000 2.529 132 D HA 0.497 5.136 4.640 -0.001 0.000 0.273 132 D C -0.520 175.869 176.300 0.149 0.000 1.197 132 D CA -0.671 53.487 54.000 0.264 0.000 1.070 132 D CB 0.574 41.446 40.800 0.120 0.000 1.134 132 D HN 0.554 nan 8.370 nan 0.000 0.590 133 I N -0.982 119.511 120.570 -0.128 0.000 2.533 133 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 133 I C -1.045 174.984 176.117 -0.147 0.000 1.056 133 I CA -0.569 60.553 61.300 -0.297 0.000 1.057 133 I CB 1.948 39.400 38.000 -0.913 0.000 1.240 133 I HN 0.300 nan 8.210 nan 0.000 0.423 134 T N 7.949 122.453 114.554 -0.083 0.000 2.729 134 T HA 0.376 4.725 4.350 -0.001 0.000 0.296 134 T C -0.297 174.471 174.700 0.113 0.000 0.928 134 T CA -0.285 61.831 62.100 0.027 0.000 1.045 134 T CB 0.313 69.225 68.868 0.073 0.000 0.902 134 T HN 0.187 nan 8.240 nan 0.000 0.500 135 L N 4.141 125.425 121.223 0.102 0.000 2.278 135 L HA 0.439 4.779 4.340 -0.001 0.000 0.287 135 L C 1.242 178.193 176.870 0.137 0.000 1.072 135 L CA 0.035 54.939 54.840 0.107 0.000 0.819 135 L CB 0.368 42.445 42.059 0.030 0.000 1.176 135 L HN 0.750 nan 8.230 nan 0.000 0.435 136 G N 3.958 112.876 108.800 0.197 0.000 2.699 136 G HA2 0.294 4.253 3.960 -0.001 0.000 0.246 136 G HA3 0.294 4.253 3.960 -0.001 0.000 0.246 136 G C 0.195 175.015 174.900 -0.133 0.000 1.219 136 G CA -0.678 44.350 45.100 -0.120 0.000 0.866 136 G HN 0.537 nan 8.290 nan 0.000 0.572 137 I N 1.103 121.539 120.570 -0.224 0.000 2.533 137 I HA 0.171 4.341 4.170 -0.001 0.000 0.284 137 I C 0.315 176.377 176.117 -0.092 0.000 1.109 137 I CA 0.525 61.742 61.300 -0.137 0.000 1.412 137 I CB 0.577 38.485 38.000 -0.153 0.000 1.396 137 I HN 0.436 nan 8.210 nan 0.000 0.543 138 D N 4.302 124.668 120.400 -0.056 0.000 2.851 138 D HA 0.176 4.815 4.640 -0.001 0.000 0.339 138 D C -1.011 175.272 176.300 -0.028 0.000 1.347 138 D CA -0.484 53.493 54.000 -0.038 0.000 0.888 138 D CB 1.615 42.400 40.800 -0.026 0.000 1.431 138 D HN 0.269 nan 8.370 nan 0.000 0.509 139 E N 1.390 121.576 120.200 -0.022 0.000 2.383 139 E HA 0.161 4.511 4.350 -0.001 0.000 0.264 139 E C -1.495 175.093 176.600 -0.020 0.000 1.050 139 E CA -1.186 55.203 56.400 -0.019 0.000 0.896 139 E CB 0.793 30.484 29.700 -0.016 0.000 0.982 139 E HN 0.232 nan 8.360 nan 0.000 0.424 140 P HA -0.256 nan 4.420 nan 0.000 0.214 140 P C 0.966 178.251 177.300 -0.024 0.000 1.169 140 P CA 1.687 64.771 63.100 -0.027 0.000 0.908 140 P CB -0.031 31.651 31.700 -0.030 0.000 0.791 141 N N 0.442 119.130 118.700 -0.020 0.000 2.192 141 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 141 N C 1.695 177.197 175.510 -0.014 0.000 1.013 141 N CA 1.559 54.599 53.050 -0.016 0.000 0.863 141 N CB -1.554 36.926 38.487 -0.012 0.000 0.990 141 N HN 0.102 nan 8.380 nan 0.000 0.430 142 V N 1.644 121.550 119.914 -0.013 0.000 2.283 142 V HA -0.128 3.991 4.120 -0.001 0.000 0.243 142 V C 2.765 178.853 176.094 -0.010 0.000 1.039 142 V CA 1.709 64.003 62.300 -0.010 0.000 1.016 142 V CB -0.550 31.267 31.823 -0.009 0.000 0.650 142 V HN 0.197 nan 8.190 nan 0.000 0.449 143 M N 0.167 119.759 119.600 -0.014 0.000 2.149 143 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 143 M C 2.290 178.580 176.300 -0.016 0.000 1.064 143 M CA 2.069 57.361 55.300 -0.013 0.000 1.102 143 M CB -0.613 31.976 32.600 -0.018 0.000 1.369 143 M HN 0.412 nan 8.290 nan 0.000 0.408 144 A N -0.369 122.438 122.820 -0.020 0.000 2.019 144 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 144 A C 2.119 179.694 177.584 -0.015 0.000 1.164 144 A CA 1.186 53.209 52.037 -0.023 0.000 0.644 144 A CB -0.367 18.617 19.000 -0.027 0.000 0.805 144 A HN 0.438 nan 8.150 nan 0.000 0.449 145 Q N 0.123 119.917 119.800 -0.011 0.000 1.994 145 Q HA -0.091 4.249 4.340 -0.001 0.000 0.198 145 Q C 1.912 177.910 176.000 -0.004 0.000 0.976 145 Q CA 1.593 57.393 55.803 -0.006 0.000 0.828 145 Q CB -0.408 28.327 28.738 -0.004 0.000 0.894 145 Q HN 0.714 nan 8.270 nan 0.000 0.432 146 K N 0.587 120.984 120.400 -0.004 0.000 2.211 146 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 146 K C 2.045 178.640 176.600 -0.009 0.000 1.047 146 K CA 0.928 57.212 56.287 -0.004 0.000 0.935 146 K CB -0.131 32.368 32.500 -0.001 0.000 0.728 146 K HN 0.129 nan 8.250 nan 0.000 0.452 147 A N 1.221 124.035 122.820 -0.010 0.000 1.841 147 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 147 A C 2.379 179.966 177.584 0.004 0.000 1.199 147 A CA 1.778 53.810 52.037 -0.009 0.000 0.621 147 A CB -0.902 18.090 19.000 -0.014 0.000 0.835 147 A HN 0.071 nan 8.150 nan 0.000 0.445 148 V N 0.315 120.231 119.914 0.003 0.000 2.469 148 V HA -0.278 3.842 4.120 -0.001 0.000 0.251 148 V C 2.485 178.590 176.094 0.019 0.000 1.064 148 V CA 2.335 64.641 62.300 0.011 0.000 1.066 148 V CB -0.877 30.948 31.823 0.005 0.000 0.667 148 V HN 0.758 nan 8.190 nan 0.000 0.461 149 E N 0.129 120.336 120.200 0.013 0.000 2.077 149 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 149 E C 2.159 178.778 176.600 0.031 0.000 0.989 149 E CA 1.055 57.465 56.400 0.015 0.000 0.800 149 E CB 0.093 29.796 29.700 0.006 0.000 0.746 149 E HN 0.432 nan 8.360 nan 0.000 0.452 150 K N 0.096 120.512 120.400 0.025 0.000 2.186 150 K HA -0.006 4.314 4.320 -0.001 0.000 0.202 150 K C 2.148 178.857 176.600 0.182 0.000 1.052 150 K CA 0.460 56.777 56.287 0.051 0.000 0.965 150 K CB -0.210 32.229 32.500 -0.100 0.000 0.746 150 K HN 0.103 nan 8.250 nan 0.000 0.457 151 V N 1.933 121.916 119.914 0.115 0.000 2.407 151 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 151 V C 2.494 178.645 176.094 0.095 0.000 1.055 151 V CA 1.669 64.043 62.300 0.123 0.000 1.049 151 V CB -0.409 31.455 31.823 0.069 0.000 0.662 151 V HN 0.337 nan 8.190 nan 0.000 0.455 152 K N -0.243 120.197 120.400 0.067 0.000 2.283 152 K HA -0.137 4.183 4.320 -0.001 0.000 0.202 152 K C 1.782 178.404 176.600 0.036 0.000 1.048 152 K CA 1.043 57.353 56.287 0.039 0.000 0.948 152 K CB -0.087 32.428 32.500 0.026 0.000 0.742 152 K HN 0.297 nan 8.250 nan 0.000 0.458 153 L N -0.156 121.116 121.223 0.081 0.000 2.551 153 L HA 0.080 4.419 4.340 -0.001 0.000 0.228 153 L C 1.445 178.284 176.870 -0.051 0.000 1.153 153 L CA 1.631 56.506 54.840 0.059 0.000 0.851 153 L CB 0.199 42.370 42.059 0.187 0.000 0.959 153 L HN 0.550 nan 8.230 nan 0.000 0.451 154 G N -2.594 106.186 108.800 -0.033 0.000 2.231 154 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.206 154 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.206 154 G C 0.300 175.097 174.900 -0.172 0.000 0.996 154 G CA -0.540 44.475 45.100 -0.141 0.000 0.645 154 G HN 0.110 nan 8.290 nan 0.000 0.498 155 F N 2.367 122.308 119.950 -0.016 0.000 2.538 155 F HA 0.413 4.940 4.527 -0.001 0.000 0.371 155 F C 1.471 177.278 175.800 0.013 0.000 1.087 155 F CA 0.671 58.674 58.000 0.006 0.000 1.250 155 F CB 1.044 40.053 39.000 0.015 0.000 1.110 155 F HN 0.248 nan 8.300 nan 0.000 0.570 156 D N -1.398 119.108 120.400 0.177 0.000 2.407 156 D HA 0.093 4.733 4.640 -0.001 0.000 0.208 156 D C -0.074 176.303 176.300 0.128 0.000 1.083 156 D CA 0.094 54.165 54.000 0.117 0.000 0.844 156 D CB 0.160 41.000 40.800 0.066 0.000 0.967 156 D HN 0.301 nan 8.370 nan 0.000 0.506 157 T N 0.595 115.254 114.554 0.176 0.000 2.879 157 T HA 0.552 4.901 4.350 -0.001 0.000 0.290 157 T C -0.763 174.011 174.700 0.124 0.000 0.993 157 T CA -0.631 61.550 62.100 0.135 0.000 0.975 157 T CB 1.646 70.589 68.868 0.126 0.000 0.981 157 T HN 0.020 nan 8.240 nan 0.000 0.439 158 L N 2.737 124.002 121.223 0.070 0.000 2.362 158 L HA 0.577 4.917 4.340 -0.001 0.000 0.275 158 L C 0.017 176.902 176.870 0.025 0.000 0.998 158 L CA -0.954 53.902 54.840 0.026 0.000 0.820 158 L CB 2.146 44.212 42.059 0.011 0.000 1.270 158 L HN 0.415 nan 8.230 nan 0.000 0.415 159 K N 4.439 124.848 120.400 0.014 0.000 2.268 159 K HA 0.502 4.822 4.320 -0.001 0.000 0.276 159 K C -0.846 175.770 176.600 0.026 0.000 1.080 159 K CA -0.402 55.900 56.287 0.025 0.000 0.910 159 K CB 0.598 33.115 32.500 0.028 0.000 1.163 159 K HN 0.532 nan 8.250 nan 0.000 0.465 160 I N 5.406 125.988 120.570 0.020 0.000 2.312 160 I HA 0.151 4.320 4.170 -0.001 0.000 0.291 160 I C 0.243 176.358 176.117 -0.003 0.000 1.031 160 I CA -0.705 60.602 61.300 0.012 0.000 1.293 160 I CB 0.949 38.954 38.000 0.009 0.000 1.403 160 I HN 0.310 nan 8.210 nan 0.000 0.484 161 K N 6.565 126.957 120.400 -0.014 0.000 2.276 161 K HA 0.485 4.804 4.320 -0.001 0.000 0.283 161 K C -0.232 176.327 176.600 -0.068 0.000 1.044 161 K CA -0.169 56.082 56.287 -0.060 0.000 0.944 161 K CB 1.841 34.275 32.500 -0.111 0.000 1.012 161 K HN 0.547 nan 8.250 nan 0.000 0.472 162 V N -2.037 117.822 119.914 -0.091 0.000 3.156 162 V HA 0.930 5.049 4.120 -0.001 0.000 0.310 162 V C 0.311 176.340 176.094 -0.108 0.000 1.234 162 V CA -0.247 62.027 62.300 -0.042 0.000 1.065 162 V CB 1.814 33.682 31.823 0.075 0.000 1.088 162 V HN 0.811 nan 8.190 nan 0.000 0.451 163 G N -0.181 108.624 108.800 0.008 0.000 2.223 163 G HA2 0.039 3.998 3.960 -0.001 0.000 0.200 163 G HA3 0.039 3.998 3.960 -0.001 0.000 0.200 163 G C 0.270 175.204 174.900 0.056 0.000 1.061 163 G CA 0.750 45.837 45.100 -0.022 0.000 0.790 163 G HN 1.892 nan 8.290 nan 0.000 0.498 164 T N -2.552 112.065 114.554 0.105 0.000 2.971 164 T HA 0.582 4.931 4.350 -0.001 0.000 0.252 164 T C 1.101 175.855 174.700 0.090 0.000 1.022 164 T CA 0.680 62.817 62.100 0.063 0.000 0.980 164 T CB 1.591 70.474 68.868 0.024 0.000 1.044 164 T HN 1.956 nan 8.240 nan 0.000 0.501 165 G N 1.514 110.405 108.800 0.151 0.000 2.146 165 G HA2 0.290 4.250 3.960 -0.001 0.000 0.261 165 G HA3 0.290 4.250 3.960 -0.001 0.000 0.261 165 G C 0.365 175.299 174.900 0.056 0.000 1.745 165 G CA -0.388 44.769 45.100 0.094 0.000 0.905 165 G HN 0.481 nan 8.290 nan 0.000 0.746 166 I N -0.286 120.241 120.570 -0.071 0.000 2.300 166 I HA -0.245 3.925 4.170 -0.001 0.000 0.252 166 I C 2.058 178.109 176.117 -0.110 0.000 1.119 166 I CA 2.179 63.347 61.300 -0.219 0.000 1.384 166 I CB -0.353 37.399 38.000 -0.414 0.000 1.062 166 I HN 0.523 nan 8.210 nan 0.000 0.426 167 E N 2.802 122.963 120.200 -0.066 0.000 2.023 167 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 167 E C 2.400 178.984 176.600 -0.026 0.000 1.003 167 E CA 1.749 58.122 56.400 -0.045 0.000 0.809 167 E CB -0.774 28.908 29.700 -0.030 0.000 0.755 167 E HN 0.622 nan 8.360 nan 0.000 0.449 168 A N 1.400 124.217 122.820 -0.006 0.000 1.898 168 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 168 A C 1.769 179.362 177.584 0.015 0.000 1.181 168 A CA 1.675 53.713 52.037 0.002 0.000 0.620 168 A CB -0.603 18.403 19.000 0.010 0.000 0.819 168 A HN 0.131 nan 8.150 nan 0.000 0.442 169 D N 0.308 120.741 120.400 0.056 0.000 2.104 169 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 169 D C 1.860 178.189 176.300 0.050 0.000 0.994 169 D CA 1.420 55.487 54.000 0.111 0.000 0.830 169 D CB -0.379 40.601 40.800 0.301 0.000 0.959 169 D HN 0.529 nan 8.370 nan 0.000 0.452 170 I N 1.236 121.801 120.570 -0.008 0.000 2.286 170 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 170 I C 2.538 178.600 176.117 -0.092 0.000 1.115 170 I CA 0.828 62.093 61.300 -0.059 0.000 1.392 170 I CB -0.198 37.758 38.000 -0.074 0.000 1.065 170 I HN -0.081 nan 8.210 nan 0.000 0.418 171 A N 1.056 123.840 122.820 -0.061 0.000 1.877 171 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 171 A C 2.405 179.943 177.584 -0.076 0.000 1.186 171 A CA 1.414 53.412 52.037 -0.065 0.000 0.620 171 A CB -0.529 18.449 19.000 -0.037 0.000 0.822 171 A HN 0.301 nan 8.150 nan 0.000 0.443 172 R N -0.626 119.843 120.500 -0.051 0.000 2.082 172 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 172 R C 2.081 178.334 176.300 -0.079 0.000 1.136 172 R CA 1.680 57.752 56.100 -0.047 0.000 0.935 172 R CB -0.881 29.409 30.300 -0.018 0.000 0.842 172 R HN 0.379 nan 8.270 nan 0.000 0.430 173 V N 1.831 121.690 119.914 -0.091 0.000 2.282 173 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 173 V C 2.260 178.197 176.094 -0.262 0.000 1.057 173 V CA 1.887 64.105 62.300 -0.136 0.000 1.032 173 V CB -0.497 31.255 31.823 -0.119 0.000 0.645 173 V HN 0.355 nan 8.190 nan 0.000 0.447 174 K N 0.219 120.389 120.400 -0.384 0.000 2.032 174 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 174 K C 2.362 178.825 176.600 -0.227 0.000 1.048 174 K CA 1.561 57.540 56.287 -0.514 0.000 0.927 174 K CB -0.521 31.709 32.500 -0.450 0.000 0.712 174 K HN 0.477 nan 8.250 nan 0.000 0.441 175 A N 1.730 124.464 122.820 -0.144 0.000 1.883 175 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 175 A C 2.168 179.704 177.584 -0.080 0.000 1.186 175 A CA 1.491 53.478 52.037 -0.083 0.000 0.624 175 A CB -0.692 18.272 19.000 -0.060 0.000 0.822 175 A HN 0.197 nan 8.150 nan 0.000 0.444 176 I N -1.179 119.337 120.570 -0.089 0.000 2.179 176 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 176 I C 2.647 178.707 176.117 -0.095 0.000 1.088 176 I CA 1.772 63.027 61.300 -0.075 0.000 1.357 176 I CB -0.306 37.657 38.000 -0.062 0.000 1.051 176 I HN 0.286 nan 8.210 nan 0.000 0.409 177 R N 1.512 121.932 120.500 -0.133 0.000 2.152 177 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 177 R C 1.858 178.042 176.300 -0.194 0.000 1.117 177 R CA 1.545 57.536 56.100 -0.183 0.000 0.981 177 R CB -0.361 29.844 30.300 -0.158 0.000 0.870 177 R HN 0.441 nan 8.270 nan 0.000 0.451 178 E N -0.791 119.343 120.200 -0.110 0.000 2.072 178 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 178 E C 1.693 178.258 176.600 -0.058 0.000 0.982 178 E CA 1.113 57.474 56.400 -0.065 0.000 0.803 178 E CB -0.134 29.552 29.700 -0.023 0.000 0.755 178 E HN 0.428 nan 8.360 nan 0.000 0.453 179 A N 0.896 123.684 122.820 -0.053 0.000 2.206 179 A HA -0.023 4.296 4.320 -0.001 0.000 0.211 179 A C 2.086 179.649 177.584 -0.035 0.000 1.158 179 A CA 1.046 53.062 52.037 -0.035 0.000 0.761 179 A CB -0.102 18.881 19.000 -0.028 0.000 0.801 179 A HN 0.234 nan 8.150 nan 0.000 0.473 180 V N -5.348 114.532 119.914 -0.057 0.000 3.497 180 V HA 0.581 4.701 4.120 -0.001 0.000 0.272 180 V C 0.943 177.004 176.094 -0.054 0.000 1.474 180 V CA 0.464 62.739 62.300 -0.042 0.000 1.025 180 V CB -0.824 30.979 31.823 -0.032 0.000 0.820 180 V HN 1.632 nan 8.190 nan 0.000 0.437 181 G N 0.610 109.336 108.800 -0.123 0.000 2.781 181 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.683 181 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.683 181 G C -0.462 174.330 174.900 -0.179 0.000 1.390 181 G CA -0.037 44.981 45.100 -0.136 0.000 0.850 181 G HN 0.386 nan 8.290 nan 0.000 0.557 182 F N 0.347 120.327 119.950 0.051 0.000 2.795 182 F HA 0.178 4.705 4.527 -0.001 0.000 0.303 182 F C 2.016 177.841 175.800 0.042 0.000 1.186 182 F CA 0.799 58.830 58.000 0.050 0.000 1.415 182 F CB 0.311 39.335 39.000 0.040 0.000 1.106 182 F HN 0.400 nan 8.300 nan 0.000 0.558 183 D N -0.183 120.307 120.400 0.150 0.000 2.354 183 D HA 0.065 4.705 4.640 -0.001 0.000 0.209 183 D C 0.869 177.220 176.300 0.085 0.000 1.015 183 D CA 0.614 54.680 54.000 0.110 0.000 0.867 183 D CB 0.750 41.598 40.800 0.080 0.000 0.933 183 D HN 0.065 nan 8.370 nan 0.000 0.520 184 I N 1.325 121.938 120.570 0.071 0.000 2.385 184 I HA 0.170 4.340 4.170 -0.001 0.000 0.294 184 I C 0.630 176.792 176.117 0.074 0.000 0.988 184 I CA -0.697 60.641 61.300 0.064 0.000 1.265 184 I CB 1.526 39.551 38.000 0.042 0.000 1.388 184 I HN -0.353 nan 8.210 nan 0.000 0.480 185 K N 6.107 126.555 120.400 0.079 0.000 2.234 185 K HA 0.574 4.893 4.320 -0.001 0.000 0.282 185 K C -1.245 175.398 176.600 0.072 0.000 1.039 185 K CA -0.393 55.943 56.287 0.082 0.000 0.928 185 K CB 0.788 33.336 32.500 0.079 0.000 1.039 185 K HN 0.465 nan 8.250 nan 0.000 0.470 186 L N 5.706 126.972 121.223 0.073 0.000 2.381 186 L HA 0.519 4.858 4.340 -0.001 0.000 0.274 186 L C -0.433 176.476 176.870 0.064 0.000 0.988 186 L CA -0.935 53.941 54.840 0.059 0.000 0.824 186 L CB 1.761 43.849 42.059 0.048 0.000 1.263 186 L HN 0.643 nan 8.230 nan 0.000 0.410 187 R N 3.704 124.236 120.500 0.054 0.000 2.562 187 R HA 0.810 5.149 4.340 -0.001 0.000 0.298 187 R C -1.454 174.871 176.300 0.041 0.000 0.961 187 R CA -0.851 55.280 56.100 0.051 0.000 0.881 187 R CB 1.739 32.067 30.300 0.046 0.000 1.159 187 R HN 0.465 nan 8.270 nan 0.000 0.450 188 L N 1.572 122.821 121.223 0.043 0.000 2.344 188 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 188 L C -0.470 176.385 176.870 -0.024 0.000 1.035 188 L CA -0.859 53.995 54.840 0.024 0.000 0.807 188 L CB 1.566 43.667 42.059 0.069 0.000 1.237 188 L HN 0.693 nan 8.230 nan 0.000 0.442 189 D N 0.930 121.287 120.400 -0.072 0.000 2.479 189 D HA 0.382 5.021 4.640 -0.001 0.000 0.246 189 D C 0.031 176.200 176.300 -0.220 0.000 1.336 189 D CA -0.365 53.567 54.000 -0.113 0.000 0.967 189 D CB 2.130 42.903 40.800 -0.047 0.000 1.275 189 D HN 0.563 nan 8.370 nan 0.000 0.577 190 A N 3.432 126.013 122.820 -0.398 0.000 2.238 190 A HA 0.121 4.441 4.320 -0.001 0.000 0.210 190 A C 0.814 178.163 177.584 -0.390 0.000 1.179 190 A CA 0.004 51.673 52.037 -0.613 0.000 0.827 190 A CB -0.550 17.608 19.000 -1.404 0.000 0.856 190 A HN 0.729 nan 8.150 nan 0.000 0.488 191 N N -0.017 118.544 118.700 -0.230 0.000 2.705 191 N HA -0.258 4.482 4.740 -0.001 0.000 0.255 191 N C 0.038 175.478 175.510 -0.117 0.000 1.008 191 N CA 0.965 53.944 53.050 -0.118 0.000 0.742 191 N CB -1.413 37.034 38.487 -0.067 0.000 0.906 191 N HN 0.689 nan 8.380 nan 0.000 0.541 192 Q N -4.433 115.283 119.800 -0.141 0.000 2.424 192 Q HA -0.332 4.007 4.340 -0.001 0.000 0.234 192 Q C 1.158 177.101 176.000 -0.096 0.000 0.748 192 Q CA 1.007 56.757 55.803 -0.089 0.000 1.286 192 Q CB -1.653 27.070 28.738 -0.025 0.000 1.494 192 Q HN 0.689 nan 8.270 nan 0.000 0.683 193 A N -0.484 122.210 122.820 -0.209 0.000 2.066 193 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 193 A C 0.388 178.030 177.584 0.098 0.000 1.157 193 A CA 0.672 52.638 52.037 -0.119 0.000 0.670 193 A CB 0.035 18.921 19.000 -0.190 0.000 0.804 193 A HN 0.398 nan 8.150 nan 0.000 0.453 194 W N 0.393 121.700 121.300 0.011 0.000 2.509 194 W HA 0.496 5.156 4.660 -0.001 0.000 0.351 194 W C 0.567 177.095 176.519 0.015 0.000 1.107 194 W CA -0.682 56.671 57.345 0.013 0.000 1.264 194 W CB -0.105 29.368 29.460 0.022 0.000 1.312 194 W HN 0.160 nan 8.180 nan 0.000 0.608 195 T N -1.382 113.321 114.554 0.249 0.000 2.828 195 T HA 0.212 4.562 4.350 -0.001 0.000 0.290 195 T C -1.777 173.013 174.700 0.151 0.000 1.019 195 T CA -1.303 60.874 62.100 0.129 0.000 1.031 195 T CB 1.625 70.529 68.868 0.059 0.000 1.001 195 T HN 0.017 nan 8.240 nan 0.000 0.531 196 P HA -0.036 nan 4.420 nan 0.000 0.215 196 P C 1.375 178.802 177.300 0.212 0.000 1.153 196 P CA 1.241 64.434 63.100 0.155 0.000 0.853 196 P CB 0.084 31.789 31.700 0.008 0.000 0.788 197 K N -0.998 119.456 120.400 0.090 0.000 2.217 197 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 197 K C 1.517 178.152 176.600 0.058 0.000 1.051 197 K CA 1.012 57.376 56.287 0.128 0.000 0.952 197 K CB -0.372 32.151 32.500 0.038 0.000 0.736 197 K HN 0.107 nan 8.250 nan 0.000 0.453 198 D N 0.883 121.290 120.400 0.012 0.000 2.149 198 D HA -0.077 4.563 4.640 -0.001 0.000 0.201 198 D C 1.825 177.991 176.300 -0.223 0.000 0.972 198 D CA 0.983 54.914 54.000 -0.115 0.000 0.835 198 D CB -0.052 40.671 40.800 -0.128 0.000 0.966 198 D HN 0.138 nan 8.370 nan 0.000 0.476 199 A N 0.603 123.417 122.820 -0.009 0.000 1.883 199 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 199 A C 2.515 180.113 177.584 0.024 0.000 1.186 199 A CA 1.487 53.596 52.037 0.121 0.000 0.624 199 A CB -0.819 18.453 19.000 0.452 0.000 0.822 199 A HN 0.152 nan 8.150 nan 0.000 0.444 200 V N 0.266 120.224 119.914 0.073 0.000 2.343 200 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 200 V C 2.524 178.608 176.094 -0.017 0.000 1.051 200 V CA 2.394 64.720 62.300 0.044 0.000 1.036 200 V CB -0.714 31.155 31.823 0.077 0.000 0.654 200 V HN 0.688 nan 8.190 nan 0.000 0.451 201 K N 0.367 120.734 120.400 -0.054 0.000 2.026 201 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 201 K C 2.243 178.767 176.600 -0.127 0.000 1.048 201 K CA 1.588 57.827 56.287 -0.081 0.000 0.929 201 K CB -0.359 32.082 32.500 -0.098 0.000 0.713 201 K HN 0.408 nan 8.250 nan 0.000 0.439 202 A N 1.429 124.095 122.820 -0.257 0.000 1.877 202 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 202 A C 2.111 179.620 177.584 -0.124 0.000 1.186 202 A CA 1.589 53.439 52.037 -0.312 0.000 0.620 202 A CB -0.639 17.892 19.000 -0.782 0.000 0.822 202 A HN 0.367 nan 8.150 nan 0.000 0.443 203 I N -0.509 120.026 120.570 -0.058 0.000 2.286 203 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 203 I C 2.726 178.870 176.117 0.045 0.000 1.115 203 I CA 1.582 62.911 61.300 0.049 0.000 1.392 203 I CB -0.430 37.621 38.000 0.085 0.000 1.065 203 I HN 0.468 nan 8.210 nan 0.000 0.418 204 Q N 0.408 120.217 119.800 0.016 0.000 2.172 204 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 204 Q C 2.454 178.477 176.000 0.038 0.000 0.964 204 Q CA 1.326 57.142 55.803 0.022 0.000 0.855 204 Q CB -0.159 28.581 28.738 0.003 0.000 0.918 204 Q HN 0.563 nan 8.270 nan 0.000 0.444 205 A N 0.652 123.491 122.820 0.032 0.000 1.930 205 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 205 A C 1.639 179.326 177.584 0.172 0.000 1.175 205 A CA 1.069 53.144 52.037 0.064 0.000 0.627 205 A CB -0.176 18.834 19.000 0.017 0.000 0.815 205 A HN 0.231 nan 8.150 nan 0.000 0.443 206 L N -0.139 121.195 121.223 0.184 0.000 2.645 206 L HA 0.234 4.574 4.340 -0.001 0.000 0.235 206 L C 2.377 179.438 176.870 0.319 0.000 1.150 206 L CA 0.622 55.680 54.840 0.364 0.000 0.911 206 L CB -1.300 40.879 42.059 0.200 0.000 1.077 206 L HN 0.373 nan 8.230 nan 0.000 0.438 207 A N 1.403 124.322 122.820 0.164 0.000 1.859 207 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 207 A C 1.694 179.309 177.584 0.050 0.000 1.242 207 A CA 2.287 54.374 52.037 0.084 0.000 0.661 207 A CB -1.061 17.959 19.000 0.033 0.000 0.842 207 A HN 0.591 nan 8.150 nan 0.000 0.455 208 D N -2.420 117.943 120.400 -0.062 0.000 2.368 208 D HA -0.021 4.619 4.640 -0.001 0.000 0.250 208 D C 0.470 176.665 176.300 -0.174 0.000 1.142 208 D CA 0.429 54.334 54.000 -0.159 0.000 0.925 208 D CB -0.523 40.134 40.800 -0.239 0.000 0.896 208 D HN 0.560 nan 8.370 nan 0.000 0.525 209 Y N 0.021 120.439 120.300 0.196 0.000 2.467 209 Y HA 0.215 4.765 4.550 -0.001 0.000 0.250 209 Y C 0.785 176.870 175.900 0.307 0.000 1.155 209 Y CA -0.445 57.824 58.100 0.280 0.000 1.249 209 Y CB -0.130 38.409 38.460 0.132 0.000 1.146 209 Y HN 0.049 nan 8.280 nan 0.000 0.524 210 Q N 1.387 121.383 119.800 0.327 0.000 2.454 210 Q HA -0.188 4.151 4.340 -0.001 0.000 0.341 210 Q C -1.131 174.996 176.000 0.210 0.000 1.437 210 Q CA -0.157 55.794 55.803 0.247 0.000 0.935 210 Q CB -1.000 27.930 28.738 0.320 0.000 1.164 210 Q HN 0.215 nan 8.270 nan 0.000 0.373 211 I N 2.041 122.718 120.570 0.178 0.000 2.416 211 I HA -0.012 4.158 4.170 -0.001 0.000 0.288 211 I C 1.656 177.838 176.117 0.109 0.000 1.051 211 I CA 0.602 61.986 61.300 0.141 0.000 1.375 211 I CB 1.073 39.157 38.000 0.139 0.000 1.407 211 I HN 0.561 nan 8.210 nan 0.000 0.516 212 E N 6.723 126.981 120.200 0.096 0.000 2.031 212 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 212 E C -0.270 176.371 176.600 0.068 0.000 0.994 212 E CA 1.289 57.735 56.400 0.077 0.000 0.800 212 E CB 0.381 30.123 29.700 0.070 0.000 0.752 212 E HN 0.583 nan 8.360 nan 0.000 0.447 213 L N -3.382 117.883 121.223 0.069 0.000 2.838 213 L HA 0.542 4.882 4.340 -0.001 0.000 0.266 213 L C -1.373 175.537 176.870 0.068 0.000 1.040 213 L CA -1.172 53.706 54.840 0.063 0.000 0.906 213 L CB 1.879 43.968 42.059 0.049 0.000 1.501 213 L HN -0.280 nan 8.230 nan 0.000 0.407 214 V N 0.335 120.289 119.914 0.067 0.000 2.483 214 V HA 0.538 4.657 4.120 -0.001 0.000 0.297 214 V C -0.424 175.686 176.094 0.027 0.000 1.027 214 V CA -0.338 62.000 62.300 0.063 0.000 0.855 214 V CB 1.406 33.303 31.823 0.124 0.000 0.995 214 V HN 0.864 nan 8.190 nan 0.000 0.424 215 E N 2.697 122.891 120.200 -0.011 0.000 2.249 215 E HA 0.340 4.689 4.350 -0.001 0.000 0.280 215 E C -0.095 176.469 176.600 -0.059 0.000 1.016 215 E CA -0.694 55.694 56.400 -0.021 0.000 0.830 215 E CB 0.845 30.535 29.700 -0.016 0.000 1.081 215 E HN 0.651 nan 8.360 nan 0.000 0.395 216 Q N 3.645 123.429 119.800 -0.027 0.000 2.402 216 Q HA -0.172 4.167 4.340 -0.001 0.000 0.370 216 Q C -1.950 173.994 176.000 -0.094 0.000 1.334 216 Q CA 0.547 56.330 55.803 -0.033 0.000 1.151 216 Q CB -0.135 28.592 28.738 -0.019 0.000 1.324 216 Q HN 0.431 nan 8.270 nan 0.000 0.332 217 P HA -0.081 nan 4.420 nan 0.000 0.223 217 P C 0.403 177.700 177.300 -0.006 0.000 1.151 217 P CA 1.444 64.496 63.100 -0.080 0.000 0.787 217 P CB 0.139 31.928 31.700 0.148 0.000 0.788 218 V N -4.691 115.241 119.914 0.030 0.000 3.164 218 V HA 0.547 4.667 4.120 -0.001 0.000 0.313 218 V C -0.045 176.060 176.094 0.017 0.000 1.188 218 V CA -1.651 60.679 62.300 0.050 0.000 1.058 218 V CB 1.399 33.272 31.823 0.084 0.000 1.110 218 V HN -0.351 nan 8.190 nan 0.000 0.453 219 K N 1.475 121.887 120.400 0.021 0.000 2.527 219 K HA 0.045 4.364 4.320 -0.001 0.000 0.278 219 K C 1.599 178.200 176.600 0.001 0.000 0.981 219 K CA 0.737 57.029 56.287 0.008 0.000 1.009 219 K CB 0.546 33.050 32.500 0.006 0.000 0.895 219 K HN 0.906 nan 8.250 nan 0.000 0.493 220 R N 2.265 122.762 120.500 -0.005 0.000 2.159 220 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 220 R C 0.947 177.217 176.300 -0.051 0.000 1.131 220 R CA 1.047 57.133 56.100 -0.024 0.000 0.982 220 R CB 0.012 30.291 30.300 -0.035 0.000 0.868 220 R HN 0.306 nan 8.270 nan 0.000 0.453 221 R N 0.734 121.204 120.500 -0.050 0.000 2.317 221 R HA 0.041 4.381 4.340 -0.001 0.000 0.208 221 R C -0.089 176.192 176.300 -0.033 0.000 0.914 221 R CA 0.318 56.384 56.100 -0.056 0.000 1.060 221 R CB -0.176 30.088 30.300 -0.060 0.000 1.015 221 R HN 0.234 nan 8.270 nan 0.000 0.498 222 D N 1.219 121.610 120.400 -0.016 0.000 2.741 222 D HA 0.100 4.739 4.640 -0.001 0.000 0.233 222 D C 1.171 177.477 176.300 0.009 0.000 1.160 222 D CA -0.060 53.938 54.000 -0.003 0.000 1.003 222 D CB -0.041 40.762 40.800 0.005 0.000 1.064 222 D HN -0.001 nan 8.370 nan 0.000 0.503 223 L N 0.687 121.912 121.223 0.003 0.000 2.141 223 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 223 L C 2.002 178.891 176.870 0.032 0.000 1.094 223 L CA 0.914 55.762 54.840 0.013 0.000 0.763 223 L CB -0.116 41.944 42.059 0.001 0.000 0.908 223 L HN 0.286 nan 8.230 nan 0.000 0.437 224 E N 0.219 120.435 120.200 0.028 0.000 2.072 224 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 224 E C 2.262 178.908 176.600 0.076 0.000 0.982 224 E CA 1.047 57.473 56.400 0.043 0.000 0.803 224 E CB -0.247 29.466 29.700 0.021 0.000 0.755 224 E HN 0.484 nan 8.360 nan 0.000 0.453 225 G N 0.947 109.778 108.800 0.052 0.000 2.422 225 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 225 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 225 G C 1.503 176.495 174.900 0.153 0.000 1.140 225 G CA 0.422 45.566 45.100 0.073 0.000 0.775 225 G HN 0.127 nan 8.290 nan 0.000 0.545 226 L N 0.809 122.096 121.223 0.106 0.000 2.027 226 L HA 0.122 4.461 4.340 -0.001 0.000 0.206 226 L C 2.638 179.574 176.870 0.109 0.000 1.074 226 L CA 2.353 57.254 54.840 0.102 0.000 0.745 226 L CB -0.576 41.520 42.059 0.062 0.000 0.898 226 L HN 0.246 nan 8.230 nan 0.000 0.433 227 K N -1.853 118.606 120.400 0.099 0.000 2.097 227 K HA -0.280 4.040 4.320 -0.001 0.000 0.206 227 K C 2.268 178.932 176.600 0.107 0.000 1.049 227 K CA 1.734 58.071 56.287 0.083 0.000 0.933 227 K CB -0.462 32.080 32.500 0.070 0.000 0.717 227 K HN 0.427 nan 8.250 nan 0.000 0.442 228 Y N 1.124 121.439 120.300 0.026 0.000 2.097 228 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 228 Y C 1.879 177.800 175.900 0.035 0.000 1.152 228 Y CA 1.852 59.968 58.100 0.027 0.000 1.136 228 Y CB -0.479 37.998 38.460 0.027 0.000 0.975 228 Y HN -0.153 nan 8.280 nan 0.000 0.498 229 V N -0.182 119.818 119.914 0.144 0.000 2.287 229 V HA -0.385 3.734 4.120 -0.001 0.000 0.248 229 V C 2.297 178.378 176.094 -0.022 0.000 1.053 229 V CA 2.565 64.897 62.300 0.054 0.000 1.027 229 V CB -1.304 30.611 31.823 0.153 0.000 0.646 229 V HN 0.530 nan 8.190 nan 0.000 0.447 230 T N 0.524 115.086 114.554 0.013 0.000 2.720 230 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 230 T C 1.919 176.597 174.700 -0.036 0.000 1.037 230 T CA 1.946 64.047 62.100 0.002 0.000 1.144 230 T CB -0.351 68.528 68.868 0.019 0.000 0.864 230 T HN 0.731 nan 8.240 nan 0.000 0.444 231 S N 0.435 116.093 115.700 -0.070 0.000 2.562 231 S HA 0.081 4.550 4.470 -0.001 0.000 0.221 231 S C 1.778 176.286 174.600 -0.153 0.000 0.975 231 S CA 0.033 58.179 58.200 -0.090 0.000 0.918 231 S CB -0.059 63.099 63.200 -0.071 0.000 0.772 231 S HN 0.256 nan 8.310 nan 0.000 0.531 232 Q N 0.976 120.639 119.800 -0.228 0.000 2.391 232 Q HA 0.293 4.632 4.340 -0.001 0.000 0.211 232 Q C 0.803 176.726 176.000 -0.129 0.000 0.908 232 Q CA 0.471 56.120 55.803 -0.258 0.000 0.920 232 Q CB 0.901 29.356 28.738 -0.473 0.000 1.056 232 Q HN 0.698 nan 8.270 nan 0.000 0.523 233 V N -2.049 117.818 119.914 -0.078 0.000 3.040 233 V HA 0.469 4.588 4.120 -0.001 0.000 0.312 233 V C 0.637 176.722 176.094 -0.015 0.000 1.115 233 V CA -0.945 61.336 62.300 -0.032 0.000 0.998 233 V CB 1.984 33.806 31.823 -0.003 0.000 1.042 233 V HN -0.023 nan 8.190 nan 0.000 0.433 234 N N 0.700 119.398 118.700 -0.003 0.000 2.446 234 N HA -0.025 4.715 4.740 -0.001 0.000 0.179 234 N C 0.604 176.124 175.510 0.017 0.000 1.054 234 N CA 0.573 53.625 53.050 0.003 0.000 0.905 234 N CB 0.178 38.667 38.487 0.003 0.000 0.973 234 N HN 0.867 nan 8.380 nan 0.000 0.448 235 T N 1.200 115.771 114.554 0.028 0.000 2.928 235 T HA 0.013 4.363 4.350 -0.001 0.000 0.305 235 T C 0.035 174.759 174.700 0.041 0.000 1.035 235 T CA 0.314 62.440 62.100 0.044 0.000 1.145 235 T CB 0.805 69.711 68.868 0.063 0.000 0.963 235 T HN 0.053 nan 8.240 nan 0.000 0.545 236 T N 4.940 119.520 114.554 0.043 0.000 2.888 236 T HA 0.217 4.567 4.350 -0.001 0.000 0.301 236 T C 0.242 174.969 174.700 0.045 0.000 1.001 236 T CA -0.254 61.868 62.100 0.038 0.000 1.147 236 T CB 0.006 68.896 68.868 0.037 0.000 0.931 236 T HN 0.262 nan 8.240 nan 0.000 0.541 237 I N 3.799 124.393 120.570 0.040 0.000 2.433 237 I HA 0.428 4.598 4.170 -0.001 0.000 0.292 237 I C -0.004 176.135 176.117 0.036 0.000 1.001 237 I CA -0.786 60.541 61.300 0.045 0.000 1.119 237 I CB 1.568 39.598 38.000 0.049 0.000 1.289 237 I HN 0.636 nan 8.210 nan 0.000 0.438 238 M N 5.021 124.641 119.600 0.033 0.000 2.456 238 M HA 0.752 5.231 4.480 -0.001 0.000 0.324 238 M C -0.922 175.395 176.300 0.028 0.000 1.124 238 M CA -0.540 54.777 55.300 0.028 0.000 0.959 238 M CB 2.208 34.823 32.600 0.025 0.000 1.692 238 M HN 0.690 nan 8.290 nan 0.000 0.444 239 A N 2.711 125.550 122.820 0.031 0.000 2.312 239 A HA 0.504 4.824 4.320 -0.001 0.000 0.326 239 A C -0.591 177.021 177.584 0.047 0.000 1.172 239 A CA -0.455 51.605 52.037 0.038 0.000 0.821 239 A CB 1.016 20.040 19.000 0.040 0.000 1.166 239 A HN 0.957 nan 8.150 nan 0.000 0.493 240 D N 0.299 120.735 120.400 0.059 0.000 3.054 240 D HA 0.033 4.672 4.640 -0.001 0.000 0.209 240 D C 1.220 177.610 176.300 0.150 0.000 1.527 240 D CA 0.457 54.505 54.000 0.079 0.000 1.427 240 D CB -0.191 40.642 40.800 0.055 0.000 1.059 240 D HN 0.448 nan 8.370 nan 0.000 0.243 241 E N 0.217 120.514 120.200 0.162 0.000 2.265 241 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 241 E C 1.848 178.556 176.600 0.179 0.000 0.996 241 E CA 0.826 57.395 56.400 0.283 0.000 0.832 241 E CB -0.056 29.765 29.700 0.201 0.000 0.756 241 E HN 0.043 nan 8.360 nan 0.000 0.491 242 S N -0.625 115.126 115.700 0.085 0.000 2.515 242 S HA -0.017 4.453 4.470 -0.001 0.000 0.231 242 S C 0.444 175.058 174.600 0.024 0.000 0.987 242 S CA 0.185 58.389 58.200 0.006 0.000 0.936 242 S CB 0.021 63.228 63.200 0.012 0.000 0.766 242 S HN 0.329 nan 8.310 nan 0.000 0.528 243 C N 1.430 120.815 119.300 0.142 0.000 2.455 243 C HA 0.572 5.032 4.460 -0.001 0.000 0.321 243 C C 0.583 175.804 174.990 0.386 0.000 1.102 243 C CA -0.886 58.238 59.018 0.176 0.000 1.413 243 C CB -1.311 26.495 27.740 0.109 0.000 1.952 243 C HN 0.362 nan 8.230 nan 0.000 0.428 244 F N 2.343 122.316 119.950 0.039 0.000 2.315 244 F HA 0.220 4.747 4.527 -0.001 0.000 0.284 244 F C 1.394 177.228 175.800 0.057 0.000 1.049 244 F CA 0.869 58.908 58.000 0.065 0.000 1.323 244 F CB -0.348 38.720 39.000 0.113 0.000 1.113 244 F HN 0.625 nan 8.300 nan 0.000 0.544 245 D N -1.524 119.036 120.400 0.267 0.000 2.689 245 D HA 0.482 5.121 4.640 -0.001 0.000 0.255 245 D C 1.078 177.431 176.300 0.088 0.000 1.113 245 D CA -0.128 53.962 54.000 0.150 0.000 1.115 245 D CB 0.137 41.032 40.800 0.159 0.000 1.334 245 D HN 0.003 nan 8.370 nan 0.000 0.621 246 A N -0.765 122.087 122.820 0.053 0.000 1.933 246 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 246 A C 2.025 179.627 177.584 0.029 0.000 1.175 246 A CA 1.798 53.850 52.037 0.026 0.000 0.628 246 A CB -1.003 17.999 19.000 0.004 0.000 0.814 246 A HN 0.596 nan 8.150 nan 0.000 0.444 247 Q N -0.464 119.359 119.800 0.039 0.000 2.079 247 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 247 Q C 1.484 177.498 176.000 0.024 0.000 0.974 247 Q CA 1.431 57.251 55.803 0.029 0.000 0.840 247 Q CB -0.155 28.602 28.738 0.032 0.000 0.898 247 Q HN 0.602 nan 8.270 nan 0.000 0.430 248 D N 0.450 120.871 120.400 0.035 0.000 2.097 248 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 248 D C 1.821 178.135 176.300 0.024 0.000 0.989 248 D CA 1.353 55.367 54.000 0.022 0.000 0.827 248 D CB -0.239 40.584 40.800 0.039 0.000 0.966 248 D HN 0.251 nan 8.370 nan 0.000 0.456 249 A N 0.991 123.831 122.820 0.034 0.000 1.917 249 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 249 A C 2.197 179.790 177.584 0.015 0.000 1.182 249 A CA 1.259 53.311 52.037 0.025 0.000 0.633 249 A CB -0.790 18.224 19.000 0.022 0.000 0.819 249 A HN 0.248 nan 8.150 nan 0.000 0.448 250 L N 0.041 121.271 121.223 0.012 0.000 2.046 250 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 250 L C 2.318 179.191 176.870 0.006 0.000 1.077 250 L CA 2.710 57.554 54.840 0.007 0.000 0.747 250 L CB -0.641 41.422 42.059 0.007 0.000 0.896 250 L HN 0.624 nan 8.230 nan 0.000 0.432 251 E N -0.693 119.510 120.200 0.006 0.000 2.110 251 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 251 E C 2.197 178.800 176.600 0.004 0.000 0.988 251 E CA 1.298 57.699 56.400 0.002 0.000 0.804 251 E CB -0.174 29.523 29.700 -0.004 0.000 0.745 251 E HN 0.608 nan 8.360 nan 0.000 0.458 252 L N 0.640 121.868 121.223 0.007 0.000 2.093 252 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 252 L C 2.715 179.591 176.870 0.011 0.000 1.085 252 L CA 1.038 55.885 54.840 0.011 0.000 0.755 252 L CB -0.468 41.601 42.059 0.016 0.000 0.904 252 L HN 0.222 nan 8.230 nan 0.000 0.435 253 V N -2.881 117.038 119.914 0.009 0.000 2.453 253 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 253 V C 2.313 178.411 176.094 0.006 0.000 1.048 253 V CA 1.290 63.594 62.300 0.007 0.000 1.049 253 V CB -0.698 31.127 31.823 0.004 0.000 0.672 253 V HN 0.356 nan 8.190 nan 0.000 0.457 254 K N 0.805 121.208 120.400 0.006 0.000 2.057 254 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 254 K C 2.214 178.818 176.600 0.007 0.000 1.049 254 K CA 1.928 58.218 56.287 0.005 0.000 0.931 254 K CB -0.245 32.257 32.500 0.004 0.000 0.714 254 K HN 0.493 nan 8.250 nan 0.000 0.440 255 K N -0.502 119.903 120.400 0.008 0.000 2.418 255 K HA 0.038 4.358 4.320 -0.001 0.000 0.195 255 K C 0.776 177.385 176.600 0.014 0.000 1.035 255 K CA 0.520 56.813 56.287 0.011 0.000 1.003 255 K CB 0.469 32.977 32.500 0.012 0.000 0.793 255 K HN 0.324 nan 8.250 nan 0.000 0.494 256 G N 1.907 110.715 108.800 0.012 0.000 2.249 256 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.273 256 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.273 256 G C 0.688 175.598 174.900 0.017 0.000 1.036 256 G CA 0.749 45.857 45.100 0.013 0.000 0.824 256 G HN 0.277 nan 8.290 nan 0.000 0.504 257 T N -1.436 113.130 114.554 0.020 0.000 2.720 257 T HA 0.168 4.518 4.350 -0.001 0.000 0.268 257 T C 1.490 176.207 174.700 0.028 0.000 1.037 257 T CA 1.957 64.072 62.100 0.026 0.000 1.144 257 T CB -0.148 68.735 68.868 0.024 0.000 0.864 257 T HN 1.628 nan 8.240 nan 0.000 0.444 258 V N -1.864 118.064 119.914 0.024 0.000 3.165 258 V HA 0.532 4.651 4.120 -0.001 0.000 0.309 258 V C -0.535 175.571 176.094 0.020 0.000 1.267 258 V CA -0.957 61.358 62.300 0.025 0.000 1.067 258 V CB 1.985 33.825 31.823 0.029 0.000 1.082 258 V HN -0.119 nan 8.190 nan 0.000 0.451 259 D N -0.172 120.241 120.400 0.021 0.000 2.338 259 D HA 0.262 4.902 4.640 -0.001 0.000 0.208 259 D C 0.296 176.605 176.300 0.016 0.000 0.997 259 D CA 1.066 55.076 54.000 0.017 0.000 0.880 259 D CB 1.513 42.325 40.800 0.019 0.000 0.980 259 D HN 0.369 nan 8.370 nan 0.000 0.509 260 V N 1.519 121.445 119.914 0.019 0.000 3.007 260 V HA 0.328 4.448 4.120 -0.001 0.000 0.311 260 V C -0.883 175.223 176.094 0.020 0.000 1.120 260 V CA -0.845 61.465 62.300 0.018 0.000 0.980 260 V CB 3.299 35.133 31.823 0.020 0.000 1.033 260 V HN -0.091 nan 8.190 nan 0.000 0.429 261 I N 3.097 123.678 120.570 0.017 0.000 2.465 261 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 261 I C -0.254 175.875 176.117 0.019 0.000 1.014 261 I CA -0.541 60.772 61.300 0.022 0.000 1.093 261 I CB 1.899 39.911 38.000 0.021 0.000 1.267 261 I HN 0.658 nan 8.210 nan 0.000 0.431 262 N N 7.381 126.096 118.700 0.025 0.000 2.419 262 N HA 0.384 5.124 4.740 -0.001 0.000 0.264 262 N C -0.970 174.548 175.510 0.014 0.000 1.031 262 N CA -0.184 52.876 53.050 0.016 0.000 0.951 262 N CB 0.929 39.428 38.487 0.019 0.000 1.101 262 N HN 0.462 nan 8.380 nan 0.000 0.488 263 I N 2.755 123.324 120.570 -0.002 0.000 2.359 263 I HA 0.306 4.475 4.170 -0.001 0.000 0.294 263 I C 0.243 176.341 176.117 -0.032 0.000 0.987 263 I CA -0.588 60.705 61.300 -0.012 0.000 1.225 263 I CB 1.296 39.285 38.000 -0.017 0.000 1.366 263 I HN 0.226 nan 8.210 nan 0.000 0.466 264 K N 5.860 126.231 120.400 -0.048 0.000 2.471 264 K HA 0.424 4.743 4.320 -0.001 0.000 0.252 264 K C 0.463 177.014 176.600 -0.081 0.000 0.938 264 K CA -0.660 55.583 56.287 -0.074 0.000 0.796 264 K CB 2.492 34.930 32.500 -0.103 0.000 1.161 264 K HN 0.550 nan 8.250 nan 0.000 0.425 265 L N 1.954 123.133 121.223 -0.073 0.000 2.127 265 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 265 L C 1.840 178.664 176.870 -0.078 0.000 1.089 265 L CA 1.121 55.921 54.840 -0.065 0.000 0.757 265 L CB -0.252 41.773 42.059 -0.058 0.000 0.899 265 L HN 0.698 nan 8.230 nan 0.000 0.434 266 M N -0.610 118.927 119.600 -0.105 0.000 2.394 266 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 266 M C 2.042 178.223 176.300 -0.200 0.000 1.073 266 M CA 1.465 56.683 55.300 -0.135 0.000 1.111 266 M CB -0.764 31.751 32.600 -0.142 0.000 1.401 266 M HN 0.148 nan 8.290 nan 0.000 0.448 267 K N -0.230 120.035 120.400 -0.225 0.000 2.098 267 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 267 K C 2.050 178.542 176.600 -0.180 0.000 1.051 267 K CA 1.470 57.537 56.287 -0.365 0.000 0.957 267 K CB 0.082 32.360 32.500 -0.371 0.000 0.738 267 K HN 0.531 nan 8.250 nan 0.000 0.447 268 C N -1.667 117.590 119.300 -0.072 0.000 2.634 268 C HA 0.431 4.890 4.460 -0.001 0.000 0.268 268 C C 1.342 176.346 174.990 0.023 0.000 1.322 268 C CA -0.079 58.946 59.018 0.012 0.000 1.737 268 C CB -0.436 27.309 27.740 0.009 0.000 1.976 268 C HN 0.561 nan 8.230 nan 0.000 0.547 269 G N -0.113 108.686 108.800 -0.002 0.000 2.141 269 G HA2 0.439 4.399 3.960 -0.001 0.000 0.195 269 G HA3 0.439 4.399 3.960 -0.001 0.000 0.195 269 G C 0.574 175.542 174.900 0.113 0.000 1.012 269 G CA 0.161 45.290 45.100 0.048 0.000 0.696 269 G HN 2.476 nan 8.290 nan 0.000 0.508 270 G N -1.531 107.296 108.800 0.045 0.000 2.462 270 G HA2 0.142 4.102 3.960 -0.001 0.000 0.685 270 G HA3 0.142 4.102 3.960 -0.001 0.000 0.685 270 G C 0.774 175.658 174.900 -0.027 0.000 1.295 270 G CA -0.143 44.985 45.100 0.046 0.000 0.941 270 G HN 0.897 nan 8.290 nan 0.000 0.554 271 I N -0.111 120.378 120.570 -0.134 0.000 2.226 271 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 271 I C 2.419 178.411 176.117 -0.208 0.000 1.100 271 I CA 1.697 62.816 61.300 -0.301 0.000 1.374 271 I CB -0.326 37.214 38.000 -0.768 0.000 1.057 271 I HN 0.711 nan 8.210 nan 0.000 0.413 272 H N 1.230 120.206 119.070 -0.157 0.000 2.352 272 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 272 H C 2.027 177.259 175.328 -0.159 0.000 1.097 272 H CA 1.715 57.724 56.048 -0.066 0.000 1.311 272 H CB 0.283 29.984 29.762 -0.103 0.000 1.377 272 H HN 0.290 nan 8.280 nan 0.000 0.504 273 E N 0.375 120.505 120.200 -0.116 0.000 2.076 273 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 273 E C 2.383 178.925 176.600 -0.096 0.000 0.979 273 E CA 0.795 57.128 56.400 -0.112 0.000 0.807 273 E CB -0.313 29.361 29.700 -0.045 0.000 0.761 273 E HN 0.530 nan 8.360 nan 0.000 0.454 274 A N 1.134 123.904 122.820 -0.083 0.000 1.978 274 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 274 A C 2.345 179.880 177.584 -0.081 0.000 1.170 274 A CA 1.013 53.008 52.037 -0.071 0.000 0.636 274 A CB -0.634 18.321 19.000 -0.075 0.000 0.810 274 A HN 0.195 nan 8.150 nan 0.000 0.448 275 L N -0.877 120.278 121.223 -0.114 0.000 2.056 275 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 275 L C 2.588 179.398 176.870 -0.100 0.000 1.078 275 L CA 1.677 56.455 54.840 -0.104 0.000 0.749 275 L CB -0.405 41.583 42.059 -0.119 0.000 0.901 275 L HN 0.371 nan 8.230 nan 0.000 0.433 276 K N 0.254 120.576 120.400 -0.130 0.000 2.032 276 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 276 K C 2.038 178.604 176.600 -0.058 0.000 1.048 276 K CA 1.407 57.634 56.287 -0.101 0.000 0.927 276 K CB -0.266 32.168 32.500 -0.109 0.000 0.712 276 K HN 0.236 nan 8.250 nan 0.000 0.441 277 I N 1.468 122.010 120.570 -0.047 0.000 2.127 277 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 277 I C 2.327 178.429 176.117 -0.025 0.000 1.075 277 I CA 1.411 62.697 61.300 -0.023 0.000 1.334 277 I CB -0.468 37.525 38.000 -0.012 0.000 1.040 277 I HN 0.239 nan 8.210 nan 0.000 0.405 278 N N 0.375 119.055 118.700 -0.034 0.000 2.166 278 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 278 N C 1.911 177.400 175.510 -0.035 0.000 1.019 278 N CA 1.250 54.281 53.050 -0.033 0.000 0.856 278 N CB 0.041 38.505 38.487 -0.038 0.000 0.993 278 N HN 0.237 nan 8.380 nan 0.000 0.426 279 Q N 0.235 120.011 119.800 -0.040 0.000 2.050 279 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 279 Q C 2.259 178.241 176.000 -0.029 0.000 0.980 279 Q CA 1.157 56.938 55.803 -0.037 0.000 0.840 279 Q CB -0.341 28.371 28.738 -0.042 0.000 0.898 279 Q HN 0.546 nan 8.270 nan 0.000 0.424 280 I N 0.121 120.675 120.570 -0.025 0.000 2.179 280 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 280 I C 2.569 178.678 176.117 -0.013 0.000 1.088 280 I CA 0.872 62.162 61.300 -0.017 0.000 1.357 280 I CB -0.379 37.614 38.000 -0.012 0.000 1.051 280 I HN 0.180 nan 8.210 nan 0.000 0.409 281 C N 0.383 119.675 119.300 -0.014 0.000 2.432 281 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 281 C C 2.810 177.790 174.990 -0.015 0.000 1.249 281 C CA 1.177 60.189 59.018 -0.011 0.000 1.725 281 C CB -1.044 26.690 27.740 -0.009 0.000 2.028 281 C HN 0.539 nan 8.230 nan 0.000 0.477 282 E N 0.482 120.668 120.200 -0.023 0.000 2.085 282 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 282 E C 1.907 178.493 176.600 -0.023 0.000 0.994 282 E CA 1.865 58.247 56.400 -0.029 0.000 0.801 282 E CB -0.122 29.552 29.700 -0.042 0.000 0.743 282 E HN 0.594 nan 8.360 nan 0.000 0.453 283 T N 0.146 114.688 114.554 -0.020 0.000 2.788 283 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 283 T C 1.621 176.315 174.700 -0.011 0.000 1.044 283 T CA 1.188 63.279 62.100 -0.015 0.000 1.139 283 T CB -0.139 68.721 68.868 -0.013 0.000 0.867 283 T HN 0.310 nan 8.240 nan 0.000 0.454 284 A N 0.217 123.032 122.820 -0.009 0.000 2.238 284 A HA 0.522 4.841 4.320 -0.001 0.000 0.208 284 A C 1.849 179.430 177.584 -0.005 0.000 1.177 284 A CA 0.738 52.772 52.037 -0.005 0.000 0.804 284 A CB -0.673 18.326 19.000 -0.003 0.000 0.823 284 A HN 0.707 nan 8.150 nan 0.000 0.482 285 G N -0.878 107.917 108.800 -0.008 0.000 2.136 285 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 285 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 285 G C -0.008 174.889 174.900 -0.005 0.000 0.989 285 G CA 0.312 45.407 45.100 -0.007 0.000 0.682 285 G HN 0.476 nan 8.290 nan 0.000 0.522 286 I N 1.007 121.574 120.570 -0.006 0.000 2.339 286 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 286 I C 0.587 176.700 176.117 -0.006 0.000 0.994 286 I CA -0.694 60.605 61.300 -0.002 0.000 1.191 286 I CB 1.265 39.266 38.000 0.001 0.000 1.343 286 I HN 0.117 nan 8.210 nan 0.000 0.458 287 E N 4.282 124.480 120.200 -0.004 0.000 2.374 287 E HA 0.345 4.695 4.350 -0.001 0.000 0.260 287 E C -1.038 175.560 176.600 -0.003 0.000 1.101 287 E CA -0.436 55.960 56.400 -0.007 0.000 0.907 287 E CB 1.422 31.120 29.700 -0.002 0.000 1.014 287 E HN 0.533 nan 8.360 nan 0.000 0.427 288 C N 1.811 121.108 119.300 -0.006 0.000 2.614 288 C HA 0.559 5.019 4.460 -0.001 0.000 0.320 288 C C -0.272 174.719 174.990 0.000 0.000 1.200 288 C CA -0.680 58.336 59.018 -0.003 0.000 1.700 288 C CB 0.972 28.707 27.740 -0.009 0.000 2.275 288 C HN 0.727 nan 8.230 nan 0.000 0.492 289 M N 2.917 122.519 119.600 0.003 0.000 2.253 289 M HA 0.606 5.086 4.480 -0.001 0.000 0.314 289 M C -1.089 175.208 176.300 -0.004 0.000 1.019 289 M CA -0.532 54.771 55.300 0.004 0.000 0.932 289 M CB 1.039 33.645 32.600 0.010 0.000 1.606 289 M HN 0.721 nan 8.290 nan 0.000 0.430 290 I N 4.577 125.142 120.570 -0.009 0.000 2.441 290 I HA 0.612 4.781 4.170 -0.001 0.000 0.287 290 I C 0.106 176.206 176.117 -0.028 0.000 1.049 290 I CA 0.557 61.845 61.300 -0.020 0.000 1.381 290 I CB 0.938 38.925 38.000 -0.022 0.000 1.409 290 I HN 0.755 nan 8.210 nan 0.000 0.523 291 G N 5.679 114.456 108.800 -0.037 0.000 3.175 291 G HA2 0.752 4.711 3.960 -0.001 0.000 0.255 291 G HA3 0.752 4.711 3.960 -0.001 0.000 0.255 291 G C -1.348 173.510 174.900 -0.069 0.000 1.352 291 G CA -0.111 44.960 45.100 -0.047 0.000 1.037 291 G HN 1.031 nan 8.290 nan 0.000 0.556 292 C N -2.075 117.178 119.300 -0.080 0.000 3.312 292 C HA 0.791 5.251 4.460 -0.001 0.000 0.332 292 C C -0.469 174.463 174.990 -0.097 0.000 1.340 292 C CA -1.244 57.715 59.018 -0.100 0.000 1.265 292 C CB 0.828 28.491 27.740 -0.128 0.000 1.563 292 C HN 0.691 nan 8.230 nan 0.000 0.471 293 M N 1.959 121.495 119.600 -0.107 0.000 2.359 293 M HA 0.459 4.939 4.480 -0.001 0.000 0.322 293 M C 1.192 177.426 176.300 -0.109 0.000 1.166 293 M CA -0.073 55.164 55.300 -0.104 0.000 1.067 293 M CB 1.170 33.694 32.600 -0.127 0.000 1.523 293 M HN 1.060 nan 8.290 nan 0.000 0.467 294 A N 0.885 123.656 122.820 -0.081 0.000 2.167 294 A HA 0.001 4.321 4.320 -0.001 0.000 0.214 294 A C 1.350 178.887 177.584 -0.079 0.000 1.151 294 A CA 0.949 52.925 52.037 -0.101 0.000 0.735 294 A CB -0.390 18.598 19.000 -0.019 0.000 0.802 294 A HN 0.871 nan 8.150 nan 0.000 0.467 295 E N 0.542 120.696 120.200 -0.076 0.000 2.465 295 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 295 E C 0.222 176.779 176.600 -0.072 0.000 1.053 295 E CA 0.194 56.555 56.400 -0.066 0.000 0.869 295 E CB 0.163 29.819 29.700 -0.074 0.000 0.977 295 E HN 0.883 nan 8.360 nan 0.000 0.483 296 E N -0.415 119.734 120.200 -0.085 0.000 2.221 296 E HA 0.473 4.823 4.350 -0.001 0.000 0.268 296 E C 0.069 176.620 176.600 -0.082 0.000 0.933 296 E CA -0.774 55.579 56.400 -0.078 0.000 0.809 296 E CB 1.683 31.334 29.700 -0.082 0.000 1.190 296 E HN -0.013 nan 8.360 nan 0.000 0.406 297 T N -1.206 113.307 114.554 -0.068 0.000 2.688 297 T HA 0.220 4.569 4.350 -0.001 0.000 0.249 297 T C 1.306 175.969 174.700 -0.062 0.000 0.944 297 T CA 0.182 62.242 62.100 -0.067 0.000 1.058 297 T CB 0.142 68.977 68.868 -0.055 0.000 1.673 297 T HN 0.396 nan 8.240 nan 0.000 0.565 298 T N 1.415 115.938 114.554 -0.053 0.000 2.649 298 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 298 T C 1.941 176.622 174.700 -0.032 0.000 1.036 298 T CA 2.137 64.212 62.100 -0.042 0.000 1.157 298 T CB -0.734 68.106 68.868 -0.047 0.000 0.861 298 T HN 0.447 nan 8.240 nan 0.000 0.445 299 I N 1.503 122.052 120.570 -0.034 0.000 2.127 299 I HA -0.061 4.109 4.170 -0.001 0.000 0.241 299 I C 2.882 179.002 176.117 0.006 0.000 1.075 299 I CA 1.651 62.949 61.300 -0.003 0.000 1.334 299 I CB -1.229 36.775 38.000 0.007 0.000 1.040 299 I HN 0.324 nan 8.210 nan 0.000 0.405 300 G N 0.947 109.736 108.800 -0.018 0.000 2.459 300 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 300 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 300 G C 1.651 176.530 174.900 -0.034 0.000 1.183 300 G CA 0.733 45.817 45.100 -0.028 0.000 0.776 300 G HN 0.254 nan 8.290 nan 0.000 0.552 301 I N 1.470 122.008 120.570 -0.053 0.000 2.286 301 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 301 I C 2.882 178.977 176.117 -0.037 0.000 1.115 301 I CA 1.524 62.782 61.300 -0.070 0.000 1.392 301 I CB -1.475 36.461 38.000 -0.108 0.000 1.065 301 I HN 0.131 nan 8.210 nan 0.000 0.418 302 T N 1.312 115.865 114.554 -0.002 0.000 2.701 302 T HA -0.088 4.262 4.350 -0.001 0.000 0.263 302 T C 2.094 176.870 174.700 0.128 0.000 1.040 302 T CA 1.549 63.676 62.100 0.046 0.000 1.147 302 T CB -0.322 68.601 68.868 0.093 0.000 0.865 302 T HN 0.440 nan 8.240 nan 0.000 0.426 303 A N 1.445 124.334 122.820 0.115 0.000 1.940 303 A HA 0.078 4.398 4.320 -0.001 0.000 0.219 303 A C 2.591 180.219 177.584 0.074 0.000 1.176 303 A CA 1.954 54.060 52.037 0.115 0.000 0.631 303 A CB -1.030 17.996 19.000 0.043 0.000 0.814 303 A HN 0.520 nan 8.150 nan 0.000 0.446 304 A N -0.441 122.390 122.820 0.019 0.000 1.929 304 A HA 0.275 4.595 4.320 -0.001 0.000 0.216 304 A C 2.459 180.041 177.584 -0.003 0.000 1.176 304 A CA 1.716 53.747 52.037 -0.009 0.000 0.628 304 A CB -0.855 18.122 19.000 -0.038 0.000 0.816 304 A HN 1.004 nan 8.150 nan 0.000 0.444 305 A N -1.059 121.747 122.820 -0.023 0.000 1.930 305 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 305 A C 2.072 179.619 177.584 -0.062 0.000 1.175 305 A CA 1.529 53.524 52.037 -0.071 0.000 0.627 305 A CB -0.865 18.055 19.000 -0.134 0.000 0.815 305 A HN 0.638 nan 8.150 nan 0.000 0.443 306 H N -1.008 118.094 119.070 0.052 0.000 2.293 306 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 306 H C 2.152 177.536 175.328 0.094 0.000 1.082 306 H CA 1.902 58.018 56.048 0.114 0.000 1.308 306 H CB -0.545 29.296 29.762 0.131 0.000 1.375 306 H HN 0.431 nan 8.280 nan 0.000 0.495 307 L N 1.066 122.386 121.223 0.162 0.000 2.012 307 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 307 L C 2.565 179.472 176.870 0.062 0.000 1.073 307 L CA 2.018 56.903 54.840 0.076 0.000 0.748 307 L CB -0.889 41.169 42.059 -0.002 0.000 0.891 307 L HN 0.191 nan 8.230 nan 0.000 0.431 308 A N -0.454 122.389 122.820 0.039 0.000 1.877 308 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 308 A C 2.463 180.073 177.584 0.043 0.000 1.186 308 A CA 2.009 54.060 52.037 0.024 0.000 0.620 308 A CB -1.297 17.705 19.000 0.003 0.000 0.822 308 A HN 0.609 nan 8.150 nan 0.000 0.443 309 A N -0.314 122.526 122.820 0.033 0.000 1.933 309 A HA 0.169 4.488 4.320 -0.001 0.000 0.218 309 A C 2.457 180.103 177.584 0.102 0.000 1.175 309 A CA 2.063 54.108 52.037 0.014 0.000 0.628 309 A CB -0.894 18.043 19.000 -0.106 0.000 0.814 309 A HN 1.063 nan 8.150 nan 0.000 0.444 310 A N -1.573 121.342 122.820 0.157 0.000 1.968 310 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 310 A C 1.200 178.891 177.584 0.178 0.000 1.169 310 A CA 0.687 52.853 52.037 0.216 0.000 0.638 310 A CB -0.094 19.042 19.000 0.226 0.000 0.812 310 A HN 0.456 nan 8.150 nan 0.000 0.446 311 Q N -0.210 119.648 119.800 0.096 0.000 2.331 311 Q HA 0.192 4.532 4.340 -0.001 0.000 0.257 311 Q C 0.495 176.443 176.000 -0.086 0.000 0.957 311 Q CA -0.158 55.645 55.803 0.001 0.000 0.923 311 Q CB 1.698 30.428 28.738 -0.013 0.000 1.212 311 Q HN 0.588 nan 8.270 nan 0.000 0.443 312 K N 3.055 123.250 120.400 -0.341 0.000 2.103 312 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 312 K C 1.101 177.547 176.600 -0.256 0.000 1.048 312 K CA 1.630 57.548 56.287 -0.614 0.000 0.930 312 K CB 0.267 32.116 32.500 -1.085 0.000 0.716 312 K HN 0.362 nan 8.250 nan 0.000 0.444 313 N N 0.507 119.102 118.700 -0.175 0.000 2.550 313 N HA -0.014 4.726 4.740 -0.001 0.000 0.186 313 N C -0.220 175.258 175.510 -0.053 0.000 1.110 313 N CA 0.332 53.324 53.050 -0.097 0.000 0.912 313 N CB 0.097 38.537 38.487 -0.078 0.000 0.968 313 N HN 0.170 nan 8.380 nan 0.000 0.448 314 I N 1.089 121.633 120.570 -0.043 0.000 2.276 314 I HA 0.066 4.236 4.170 -0.001 0.000 0.290 314 I C 0.896 177.014 176.117 0.001 0.000 1.109 314 I CA -0.180 61.111 61.300 -0.015 0.000 1.229 314 I CB 0.690 38.685 38.000 -0.008 0.000 1.452 314 I HN 0.140 nan 8.210 nan 0.000 0.497 315 T N 2.033 116.589 114.554 0.003 0.000 3.107 315 T HA 0.257 4.607 4.350 -0.001 0.000 0.249 315 T C 0.849 175.565 174.700 0.026 0.000 1.096 315 T CA -0.004 62.108 62.100 0.019 0.000 1.012 315 T CB 0.175 69.052 68.868 0.016 0.000 0.977 315 T HN 0.403 nan 8.240 nan 0.000 0.527 316 R N 0.105 120.617 120.500 0.021 0.000 2.795 316 R HA 0.800 5.139 4.340 -0.001 0.000 0.275 316 R C -1.578 174.734 176.300 0.020 0.000 0.981 316 R CA -0.872 55.244 56.100 0.026 0.000 0.917 316 R CB 2.339 32.655 30.300 0.026 0.000 1.202 316 R HN 0.236 nan 8.270 nan 0.000 0.469 317 A N 0.899 123.735 122.820 0.026 0.000 2.422 317 A HA 0.423 4.742 4.320 -0.001 0.000 0.302 317 A C -1.498 176.097 177.584 0.019 0.000 1.041 317 A CA -0.547 51.499 52.037 0.015 0.000 0.708 317 A CB 1.667 20.676 19.000 0.016 0.000 1.257 317 A HN 0.697 nan 8.150 nan 0.000 0.414 318 D N 2.342 122.736 120.400 -0.010 0.000 2.613 318 D HA 0.396 5.036 4.640 -0.001 0.000 0.312 318 D C -1.263 174.984 176.300 -0.087 0.000 1.202 318 D CA 0.087 54.070 54.000 -0.028 0.000 0.825 318 D CB -0.020 40.768 40.800 -0.020 0.000 1.113 318 D HN 0.343 nan 8.370 nan 0.000 0.502 319 L N 2.475 123.628 121.223 -0.117 0.000 2.426 319 L HA 0.404 4.744 4.340 -0.001 0.000 0.255 319 L C -0.133 176.465 176.870 -0.454 0.000 1.080 319 L CA -0.410 54.303 54.840 -0.212 0.000 0.960 319 L CB 0.977 42.947 42.059 -0.148 0.000 1.326 319 L HN 0.141 nan 8.230 nan 0.000 0.441 320 D N 0.253 120.331 120.400 -0.538 0.000 2.563 320 D HA 0.093 4.733 4.640 -0.001 0.000 0.237 320 D C 1.392 177.289 176.300 -0.671 0.000 1.282 320 D CA -0.047 53.371 54.000 -0.970 0.000 0.816 320 D CB 0.644 41.127 40.800 -0.528 0.000 1.066 320 D HN 0.238 nan 8.370 nan 0.000 0.501 321 A N 0.819 123.366 122.820 -0.455 0.000 2.070 321 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 321 A C 2.178 179.625 177.584 -0.228 0.000 1.159 321 A CA 2.043 53.897 52.037 -0.304 0.000 0.656 321 A CB -0.863 18.005 19.000 -0.221 0.000 0.800 321 A HN 0.404 nan 8.150 nan 0.000 0.453 322 T N -4.276 110.128 114.554 -0.250 0.000 3.054 322 T HA 0.066 4.415 4.350 -0.001 0.000 0.259 322 T C 1.265 176.046 174.700 0.136 0.000 1.092 322 T CA 0.390 62.457 62.100 -0.055 0.000 1.121 322 T CB -0.454 68.414 68.868 -0.001 0.000 0.912 322 T HN 0.195 nan 8.240 nan 0.000 0.489 323 F N 2.424 122.343 119.950 -0.051 0.000 2.583 323 F HA 0.340 4.867 4.527 -0.001 0.000 0.297 323 F C 2.147 177.912 175.800 -0.059 0.000 1.131 323 F CA -0.193 57.785 58.000 -0.038 0.000 1.467 323 F CB -0.993 37.984 39.000 -0.039 0.000 1.097 323 F HN 0.460 nan 8.300 nan 0.000 0.586 324 G N -0.863 107.987 108.800 0.083 0.000 3.274 324 G HA2 0.314 4.274 3.960 -0.001 0.000 0.250 324 G HA3 0.314 4.274 3.960 -0.001 0.000 0.250 324 G C 0.378 175.282 174.900 0.007 0.000 1.024 324 G CA -0.167 44.943 45.100 0.017 0.000 0.840 324 G HN 0.073 nan 8.290 nan 0.000 0.522 325 L N 0.467 121.699 121.223 0.015 0.000 2.418 325 L HA 0.357 4.697 4.340 -0.001 0.000 0.265 325 L C 1.191 178.070 176.870 0.015 0.000 1.143 325 L CA -0.416 54.427 54.840 0.005 0.000 0.809 325 L CB 1.430 43.488 42.059 -0.003 0.000 1.124 325 L HN 0.125 nan 8.230 nan 0.000 0.456 326 E N -0.022 120.183 120.200 0.008 0.000 2.190 326 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 326 E C 0.359 176.963 176.600 0.006 0.000 0.978 326 E CA 0.551 56.956 56.400 0.009 0.000 0.839 326 E CB 0.595 30.299 29.700 0.007 0.000 0.787 326 E HN 0.644 nan 8.360 nan 0.000 0.473 327 T N -0.891 113.663 114.554 0.001 0.000 2.812 327 T HA 0.634 4.984 4.350 -0.001 0.000 0.294 327 T C -1.887 172.807 174.700 -0.011 0.000 1.159 327 T CA -0.609 61.488 62.100 -0.004 0.000 1.008 327 T CB 1.783 70.647 68.868 -0.007 0.000 1.289 327 T HN 0.014 nan 8.240 nan 0.000 0.514 328 A N 2.530 125.339 122.820 -0.018 0.000 2.331 328 A HA 0.733 5.053 4.320 -0.001 0.000 0.320 328 A C -1.803 175.752 177.584 -0.048 0.000 1.138 328 A CA -1.550 50.468 52.037 -0.031 0.000 0.790 328 A CB 1.210 20.193 19.000 -0.029 0.000 1.206 328 A HN 0.714 nan 8.150 nan 0.000 0.470 329 P HA 0.105 nan 4.420 nan 0.000 0.245 329 P C 0.037 177.256 177.300 -0.134 0.000 1.212 329 P CA 0.660 63.710 63.100 -0.083 0.000 0.774 329 P CB 0.256 31.909 31.700 -0.078 0.000 0.999 330 V N -1.384 118.443 119.914 -0.145 0.000 3.242 330 V HA 0.338 4.458 4.120 -0.001 0.000 0.298 330 V C -1.135 174.873 176.094 -0.143 0.000 1.352 330 V CA -0.524 61.647 62.300 -0.216 0.000 1.052 330 V CB 2.371 33.971 31.823 -0.372 0.000 1.101 330 V HN -0.165 nan 8.190 nan 0.000 0.446 331 T N 3.012 117.486 114.554 -0.133 0.000 2.837 331 T HA 0.762 5.111 4.350 -0.001 0.000 0.285 331 T C 0.134 174.800 174.700 -0.057 0.000 0.984 331 T CA 0.728 62.790 62.100 -0.063 0.000 1.049 331 T CB 0.887 69.743 68.868 -0.020 0.000 0.947 331 T HN 1.893 nan 8.240 nan 0.000 0.472 332 G N 1.364 110.150 108.800 -0.023 0.000 2.610 332 G HA2 0.396 4.356 3.960 -0.001 0.000 0.304 332 G HA3 0.396 4.356 3.960 -0.001 0.000 0.304 332 G C 0.199 175.103 174.900 0.006 0.000 1.309 332 G CA -0.306 44.796 45.100 0.003 0.000 0.906 332 G HN 1.788 nan 8.290 nan 0.000 0.521 333 G N -2.122 106.700 108.800 0.038 0.000 2.598 333 G HA2 0.208 4.167 3.960 -0.001 0.000 0.244 333 G HA3 0.208 4.167 3.960 -0.001 0.000 0.244 333 G C 0.929 175.846 174.900 0.029 0.000 1.302 333 G CA 0.976 46.103 45.100 0.046 0.000 0.903 333 G HN 2.314 nan 8.290 nan 0.000 0.575 334 V N 0.946 120.871 119.914 0.018 0.000 2.572 334 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 334 V C 1.301 177.425 176.094 0.049 0.000 1.039 334 V CA 1.069 63.385 62.300 0.026 0.000 1.055 334 V CB 1.074 32.904 31.823 0.013 0.000 0.969 334 V HN 1.968 nan 8.190 nan 0.000 0.482 335 S N 4.872 120.614 115.700 0.070 0.000 2.593 335 S HA 0.208 4.678 4.470 -0.001 0.000 0.269 335 S C 0.755 175.436 174.600 0.135 0.000 1.334 335 S CA -0.376 57.868 58.200 0.073 0.000 1.015 335 S CB 0.925 64.154 63.200 0.049 0.000 0.912 335 S HN 0.681 nan 8.310 nan 0.000 0.541 336 L N 2.134 123.419 121.223 0.103 0.000 2.478 336 L HA 0.282 4.622 4.340 -0.001 0.000 0.223 336 L C 1.331 178.280 176.870 0.132 0.000 1.140 336 L CA 0.679 55.607 54.840 0.146 0.000 0.842 336 L CB -0.827 41.279 42.059 0.078 0.000 0.953 336 L HN 0.773 nan 8.230 nan 0.000 0.452 337 E N 1.060 121.283 120.200 0.039 0.000 2.465 337 E HA 0.096 4.446 4.350 -0.001 0.000 0.260 337 E C 0.265 176.665 176.600 -0.333 0.000 0.980 337 E CA -0.017 56.333 56.400 -0.083 0.000 0.927 337 E CB 0.674 30.329 29.700 -0.075 0.000 0.934 337 E HN 0.253 nan 8.360 nan 0.000 0.459 338 A N 6.207 128.750 122.820 -0.462 0.000 2.906 338 A HA 0.128 4.448 4.320 -0.001 0.000 0.289 338 A C -0.464 176.800 177.584 -0.532 0.000 1.675 338 A CA -0.195 51.285 52.037 -0.929 0.000 1.372 338 A CB -0.475 18.286 19.000 -0.398 0.000 1.091 338 A HN 0.531 nan 8.150 nan 0.000 0.579 339 K N 1.943 121.943 120.400 -0.667 0.000 2.371 339 K HA 0.587 4.906 4.320 -0.001 0.000 0.251 339 K C -2.681 173.590 176.600 -0.548 0.000 0.934 339 K CA -1.984 53.989 56.287 -0.522 0.000 0.798 339 K CB 2.537 34.864 32.500 -0.288 0.000 1.204 339 K HN 0.094 nan 8.250 nan 0.000 0.427 340 P HA -0.137 nan 4.420 nan 0.000 0.219 340 P C 0.279 177.480 177.300 -0.165 0.000 1.150 340 P CA 0.519 63.238 63.100 -0.636 0.000 0.814 340 P CB 0.208 31.431 31.700 -0.794 0.000 0.787 341 L N 0.926 122.040 121.223 -0.181 0.000 2.290 341 L HA 0.264 4.603 4.340 -0.001 0.000 0.284 341 L C -0.404 176.443 176.870 -0.039 0.000 1.078 341 L CA -0.232 54.555 54.840 -0.089 0.000 0.815 341 L CB -0.006 41.993 42.059 -0.101 0.000 1.162 341 L HN -0.172 nan 8.230 nan 0.000 0.435 342 L N 5.924 127.135 121.223 -0.020 0.000 2.353 342 L HA 0.452 4.792 4.340 -0.001 0.000 0.270 342 L C -0.305 176.532 176.870 -0.056 0.000 1.003 342 L CA -0.412 54.420 54.840 -0.013 0.000 0.862 342 L CB 1.107 43.170 42.059 0.007 0.000 1.221 342 L HN 0.623 nan 8.230 nan 0.000 0.430 343 E N 4.057 124.225 120.200 -0.052 0.000 2.249 343 E HA 0.500 4.850 4.350 -0.001 0.000 0.280 343 E C -0.876 175.686 176.600 -0.063 0.000 1.016 343 E CA -0.599 55.761 56.400 -0.067 0.000 0.830 343 E CB 2.094 31.766 29.700 -0.046 0.000 1.081 343 E HN 0.430 nan 8.360 nan 0.000 0.395 344 L N 2.329 123.500 121.223 -0.087 0.000 2.295 344 L HA 0.414 4.754 4.340 -0.001 0.000 0.285 344 L C 0.843 177.777 176.870 0.107 0.000 1.035 344 L CA -0.734 54.091 54.840 -0.024 0.000 0.806 344 L CB 1.331 43.336 42.059 -0.090 0.000 1.214 344 L HN 0.627 nan 8.230 nan 0.000 0.426 345 G N 1.108 109.995 108.800 0.146 0.000 2.588 345 G HA2 0.146 4.106 3.960 -0.001 0.000 0.278 345 G HA3 0.146 4.106 3.960 -0.001 0.000 0.278 345 G C 0.414 175.447 174.900 0.223 0.000 1.307 345 G CA -0.293 44.898 45.100 0.151 0.000 1.016 345 G HN 0.651 nan 8.290 nan 0.000 0.503 346 E N -0.310 119.982 120.200 0.153 0.000 2.479 346 E HA 0.210 4.559 4.350 -0.001 0.000 0.193 346 E C 1.503 178.149 176.600 0.078 0.000 1.049 346 E CA -0.065 56.410 56.400 0.124 0.000 0.870 346 E CB 0.154 29.907 29.700 0.090 0.000 0.944 346 E HN 0.501 nan 8.360 nan 0.000 0.492 347 A N 1.306 124.181 122.820 0.092 0.000 2.492 347 A HA 0.360 4.679 4.320 -0.001 0.000 0.236 347 A C 0.585 178.194 177.584 0.041 0.000 1.078 347 A CA 0.380 52.458 52.037 0.068 0.000 0.773 347 A CB 0.252 19.302 19.000 0.085 0.000 1.023 347 A HN 0.180 nan 8.150 nan 0.000 0.504 348 A N 0.852 123.685 122.820 0.022 0.000 2.407 348 A HA 0.589 4.909 4.320 -0.001 0.000 0.248 348 A C 1.504 179.077 177.584 -0.019 0.000 1.082 348 A CA 0.693 52.725 52.037 -0.009 0.000 0.785 348 A CB -0.688 18.312 19.000 0.000 0.000 1.020 348 A HN 2.882 nan 8.150 nan 0.000 0.489 349 G N 0.100 108.856 108.800 -0.073 0.000 2.583 349 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.292 349 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.292 349 G C 0.824 175.636 174.900 -0.147 0.000 1.203 349 G CA 0.659 45.700 45.100 -0.099 0.000 0.987 349 G HN 1.135 nan 8.290 nan 0.000 0.554 350 L N 2.151 123.357 121.223 -0.027 0.000 2.418 350 L HA 0.344 4.683 4.340 -0.001 0.000 0.218 350 L C 2.291 179.265 176.870 0.174 0.000 1.125 350 L CA 0.983 55.868 54.840 0.076 0.000 0.835 350 L CB -0.515 41.626 42.059 0.135 0.000 0.953 350 L HN 1.981 nan 8.230 nan 0.000 0.454 351 G N 1.383 110.260 108.800 0.128 0.000 2.246 351 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.273 351 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.273 351 G C -0.090 174.881 174.900 0.117 0.000 1.055 351 G CA 0.085 45.263 45.100 0.129 0.000 0.851 351 G HN 0.303 nan 8.290 nan 0.000 0.500 352 I N 0.263 120.917 120.570 0.140 0.000 2.689 352 I HA 0.726 4.896 4.170 -0.001 0.000 0.299 352 I C 0.360 176.543 176.117 0.111 0.000 1.059 352 I CA -0.391 60.945 61.300 0.060 0.000 1.055 352 I CB 2.396 40.388 38.000 -0.012 0.000 1.243 352 I HN 0.463 nan 8.210 nan 0.000 0.425 353 S N 1.960 117.607 115.700 -0.089 0.000 2.615 353 S HA 0.502 4.972 4.470 -0.001 0.000 0.269 353 S C -0.645 173.891 174.600 -0.108 0.000 1.161 353 S CA -1.006 57.225 58.200 0.052 0.000 0.817 353 S CB 1.178 64.507 63.200 0.215 0.000 1.131 353 S HN 0.584 nan 8.310 nan 0.000 0.467 354 H N 0.000 119.029 119.070 -0.069 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 354 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 354 H CB 0.000 29.775 29.762 0.022 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496