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_H 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 GIS 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 K N 4.055 124.459 120.400 0.007 0.000 2.468 2 K HA 0.614 4.934 4.320 0.000 0.000 0.252 2 K C -1.294 175.290 176.600 -0.027 0.000 0.932 2 K CA -0.732 55.548 56.287 -0.011 0.000 0.794 2 K CB 2.533 35.027 32.500 -0.010 0.000 1.241 2 K HN 0.631 nan 8.250 nan 0.000 0.428 3 I N 3.420 123.965 120.570 -0.041 0.000 2.533 3 I HA -0.026 4.144 4.170 0.000 0.000 0.284 3 I C 1.393 177.484 176.117 -0.043 0.000 1.109 3 I CA 0.399 61.669 61.300 -0.051 0.000 1.412 3 I CB 0.741 38.701 38.000 -0.066 0.000 1.396 3 I HN 0.685 nan 8.210 nan 0.000 0.543 4 K N 4.649 125.026 120.400 -0.038 0.000 2.190 4 K HA 0.067 4.387 4.320 0.000 0.000 0.202 4 K C 0.439 177.004 176.600 -0.059 0.000 1.045 4 K CA 0.599 56.865 56.287 -0.035 0.000 0.976 4 K CB 0.508 32.999 32.500 -0.015 0.000 0.849 4 K HN 0.572 nan 8.250 nan 0.000 0.468 5 Q N -0.037 119.717 119.800 -0.077 0.000 2.435 5 Q HA 0.350 4.690 4.340 0.000 0.000 0.282 5 Q C -2.113 173.741 176.000 -0.243 0.000 1.020 5 Q CA -0.731 54.958 55.803 -0.190 0.000 0.820 5 Q CB 2.581 31.161 28.738 -0.263 0.000 1.436 5 Q HN -0.021 nan 8.270 nan 0.000 0.395 6 V N 3.612 123.333 119.914 -0.321 0.000 2.444 6 V HA 0.522 4.642 4.120 0.000 0.000 0.294 6 V C -1.158 174.757 176.094 -0.300 0.000 1.022 6 V CA -0.692 61.486 62.300 -0.203 0.000 0.850 6 V CB 1.274 33.040 31.823 -0.095 0.000 0.992 6 V HN 0.812 nan 8.190 nan 0.000 0.426 7 H N 2.621 121.669 119.070 -0.036 0.000 2.469 7 H HA 0.808 5.364 4.556 0.000 0.000 0.342 7 H C -0.508 174.811 175.328 -0.015 0.000 1.115 7 H CA -0.744 55.289 56.048 -0.024 0.000 1.204 7 H CB 2.030 31.778 29.762 -0.025 0.000 1.492 7 H HN 0.471 nan 8.280 nan 0.000 0.499 8 V N 3.594 123.567 119.914 0.098 0.000 2.841 8 V HA 0.692 4.812 4.120 0.000 0.000 0.310 8 V C -1.289 174.831 176.094 0.045 0.000 1.090 8 V CA -0.731 61.603 62.300 0.057 0.000 0.930 8 V CB 1.677 33.512 31.823 0.020 0.000 1.014 8 V HN 1.026 nan 8.190 nan 0.000 0.425 9 R N 4.951 125.472 120.500 0.036 0.000 2.707 9 R HA 0.895 5.235 4.340 0.000 0.000 0.272 9 R C -0.860 175.448 176.300 0.012 0.000 1.011 9 R CA -0.510 55.605 56.100 0.024 0.000 0.893 9 R CB 1.978 32.296 30.300 0.029 0.000 1.233 9 R HN 0.920 nan 8.270 nan 0.000 0.464 10 A N 1.021 123.844 122.820 0.003 0.000 2.340 10 A HA 0.488 4.808 4.320 0.000 0.000 0.268 10 A C -0.385 177.198 177.584 -0.003 0.000 1.100 10 A CA -0.365 51.670 52.037 -0.004 0.000 0.803 10 A CB 1.058 20.052 19.000 -0.009 0.000 1.043 10 A HN 0.631 nan 8.150 nan 0.000 0.488 11 S N 1.227 116.922 115.700 -0.007 0.000 2.733 11 S HA 0.480 4.950 4.470 0.000 0.000 0.294 11 S C -0.983 173.608 174.600 -0.014 0.000 1.149 11 S CA -0.688 57.507 58.200 -0.009 0.000 1.034 11 S CB 0.304 63.499 63.200 -0.008 0.000 1.015 11 S HN 0.581 nan 8.310 nan 0.000 0.486 12 K N 4.963 125.355 120.400 -0.012 0.000 2.449 12 K HA 0.506 4.826 4.320 0.000 0.000 0.257 12 K C -1.061 175.532 176.600 -0.012 0.000 0.989 12 K CA -0.327 55.952 56.287 -0.014 0.000 0.916 12 K CB 1.233 33.725 32.500 -0.012 0.000 1.136 12 K HN 0.581 nan 8.250 nan 0.000 0.439 13 I N 3.366 123.928 120.570 -0.014 0.000 2.389 13 I HA 0.229 4.399 4.170 0.000 0.000 0.288 13 I C 0.028 176.140 176.117 -0.009 0.000 0.999 13 I CA -0.937 60.356 61.300 -0.011 0.000 1.129 13 I CB 1.520 39.511 38.000 -0.015 0.000 1.288 13 I HN 0.282 nan 8.210 nan 0.000 0.444 14 K N 6.122 126.520 120.400 -0.003 0.000 2.382 14 K HA 0.369 4.689 4.320 0.000 0.000 0.275 14 K C -0.570 176.032 176.600 0.004 0.000 1.009 14 K CA -0.280 56.008 56.287 0.003 0.000 0.970 14 K CB 0.855 33.358 32.500 0.006 0.000 0.934 14 K HN 0.461 nan 8.250 nan 0.000 0.479 15 L N 2.933 124.162 121.223 0.011 0.000 2.399 15 L HA 0.147 4.487 4.340 0.000 0.000 0.266 15 L C 1.361 178.243 176.870 0.020 0.000 1.114 15 L CA -0.291 54.556 54.840 0.012 0.000 0.804 15 L CB 0.816 42.889 42.059 0.024 0.000 1.146 15 L HN 0.590 nan 8.230 nan 0.000 0.451 16 K N 0.690 121.101 120.400 0.019 0.000 2.283 16 K HA -0.050 4.270 4.320 0.000 0.000 0.202 16 K C -0.439 176.180 176.600 0.032 0.000 1.048 16 K CA 1.017 57.318 56.287 0.023 0.000 0.948 16 K CB 0.141 32.655 32.500 0.023 0.000 0.742 16 K HN 0.509 nan 8.250 nan 0.000 0.458 17 E N -0.705 119.522 120.200 0.044 0.000 2.363 17 E HA 0.066 4.416 4.350 0.000 0.000 0.281 17 E C -1.414 175.243 176.600 0.095 0.000 0.953 17 E CA -0.573 55.864 56.400 0.062 0.000 0.778 17 E CB 1.695 31.435 29.700 0.065 0.000 1.220 17 E HN 0.031 nan 8.360 nan 0.000 0.431 18 T N -0.325 114.285 114.554 0.092 0.000 2.934 18 T HA 0.194 4.544 4.350 0.000 0.000 0.306 18 T C -0.238 174.578 174.700 0.194 0.000 1.042 18 T CA -0.282 61.889 62.100 0.118 0.000 1.145 18 T CB 0.146 69.060 68.868 0.077 0.000 0.982 18 T HN 0.289 nan 8.240 nan 0.000 0.544 19 F N 2.509 122.480 119.950 0.034 0.000 2.427 19 F HA 0.501 5.028 4.527 0.000 0.000 0.346 19 F C -0.096 175.736 175.800 0.052 0.000 1.120 19 F CA -0.911 57.110 58.000 0.036 0.000 1.033 19 F CB 1.342 40.365 39.000 0.039 0.000 1.126 19 F HN 0.672 nan 8.300 nan 0.000 0.462 20 T N 8.002 122.286 114.554 -0.451 0.000 2.807 20 T HA 0.654 5.004 4.350 0.000 0.000 0.279 20 T C -0.145 174.185 174.700 -0.618 0.000 0.993 20 T CA -0.398 61.460 62.100 -0.404 0.000 0.970 20 T CB 1.006 69.756 68.868 -0.196 0.000 0.950 20 T HN 0.584 nan 8.240 nan 0.000 0.441 21 I N -0.359 119.922 120.570 -0.482 0.000 3.294 21 I HA 0.839 5.009 4.170 0.000 0.000 0.311 21 I C 1.334 177.247 176.117 -0.340 0.000 1.111 21 I CA -1.436 59.606 61.300 -0.431 0.000 0.976 21 I CB 1.048 38.807 38.000 -0.403 0.000 1.260 21 I HN 0.553 nan 8.210 nan 0.000 0.474 22 A N 1.182 123.817 122.820 -0.307 0.000 1.972 22 A HA 0.019 4.339 4.320 0.000 0.000 0.219 22 A C 1.949 179.350 177.584 -0.306 0.000 1.169 22 A CA 1.492 53.371 52.037 -0.262 0.000 0.635 22 A CB -0.986 17.867 19.000 -0.245 0.000 0.810 22 A HN 0.728 nan 8.150 nan 0.000 0.446 23 L N -1.810 119.130 121.223 -0.472 0.000 2.395 23 L HA 0.281 4.621 4.340 0.000 0.000 0.218 23 L C 1.296 177.746 176.870 -0.701 0.000 1.130 23 L CA 0.428 54.889 54.840 -0.633 0.000 0.826 23 L CB -0.612 40.878 42.059 -0.948 0.000 0.941 23 L HN 0.608 nan 8.230 nan 0.000 0.451 24 G N -0.534 107.922 108.800 -0.573 0.000 2.350 24 G HA2 0.117 4.077 3.960 0.000 0.000 0.282 24 G HA3 0.117 4.077 3.960 0.000 0.000 0.282 24 G C -0.842 174.049 174.900 -0.015 0.000 1.314 24 G CA -0.245 44.736 45.100 -0.200 0.000 0.915 24 G HN 0.001 nan 8.290 nan 0.000 0.499 25 T N -1.774 112.893 114.554 0.188 0.000 2.950 25 T HA 0.776 5.126 4.350 0.000 0.000 0.288 25 T C -0.515 174.342 174.700 0.261 0.000 1.035 25 T CA -0.846 61.355 62.100 0.169 0.000 1.028 25 T CB 2.135 71.050 68.868 0.080 0.000 1.109 25 T HN 1.454 nan 8.240 nan 0.000 0.514 26 I N 2.089 122.785 120.570 0.209 0.000 2.569 26 I HA 0.430 4.600 4.170 0.000 0.000 0.290 26 I C -0.427 175.764 176.117 0.123 0.000 1.088 26 I CA -1.001 60.386 61.300 0.144 0.000 1.047 26 I CB 2.234 40.334 38.000 0.166 0.000 1.237 26 I HN 1.049 nan 8.210 nan 0.000 0.421 27 E N 4.479 124.719 120.200 0.067 0.000 2.514 27 E HA 0.261 4.611 4.350 0.000 0.000 0.215 27 E C 0.019 176.638 176.600 0.032 0.000 0.946 27 E CA -0.202 56.231 56.400 0.055 0.000 1.038 27 E CB 0.488 30.214 29.700 0.042 0.000 1.069 27 E HN 0.321 nan 8.360 nan 0.000 0.503 28 S N -0.058 115.651 115.700 0.015 0.000 2.536 28 S HA 0.709 5.179 4.470 0.000 0.000 0.271 28 S C -1.522 173.068 174.600 -0.017 0.000 1.134 28 S CA -0.473 57.726 58.200 -0.001 0.000 0.897 28 S CB 1.309 64.505 63.200 -0.006 0.000 1.094 28 S HN 0.303 nan 8.310 nan 0.000 0.473 29 A N 3.575 126.381 122.820 -0.022 0.000 2.621 29 A HA 0.521 4.841 4.320 0.000 0.000 0.329 29 A C -0.943 176.621 177.584 -0.034 0.000 1.458 29 A CA -0.459 51.557 52.037 -0.035 0.000 1.052 29 A CB -0.258 18.718 19.000 -0.039 0.000 1.142 29 A HN 0.696 nan 8.150 nan 0.000 0.523 30 D N 2.200 122.576 120.400 -0.040 0.000 2.373 30 D HA 0.467 5.107 4.640 0.000 0.000 0.227 30 D C 0.164 176.440 176.300 -0.040 0.000 1.091 30 D CA 0.266 54.244 54.000 -0.036 0.000 0.840 30 D CB 1.483 42.261 40.800 -0.037 0.000 1.060 30 D HN 0.505 nan 8.370 nan 0.000 0.502 31 S N 0.084 115.765 115.700 -0.031 0.000 2.667 31 S HA 0.853 5.323 4.470 0.000 0.000 0.292 31 S C -0.732 173.856 174.600 -0.019 0.000 1.126 31 S CA -1.103 57.079 58.200 -0.029 0.000 0.881 31 S CB 1.986 65.169 63.200 -0.028 0.000 1.132 31 S HN 0.351 nan 8.310 nan 0.000 0.492 32 A N 1.153 123.964 122.820 -0.016 0.000 2.260 32 A HA 0.737 5.057 4.320 0.000 0.000 0.314 32 A C -0.500 177.092 177.584 0.012 0.000 1.257 32 A CA -0.778 51.255 52.037 -0.006 0.000 0.871 32 A CB -0.183 18.809 19.000 -0.014 0.000 1.166 32 A HN 0.790 nan 8.150 nan 0.000 0.522 33 I N 3.123 123.708 120.570 0.025 0.000 2.354 33 I HA 0.368 4.538 4.170 0.000 0.000 0.292 33 I C -0.590 175.567 176.117 0.067 0.000 0.989 33 I CA -0.619 60.712 61.300 0.052 0.000 1.188 33 I CB 1.809 39.843 38.000 0.057 0.000 1.342 33 I HN 0.307 nan 8.210 nan 0.000 0.457 34 V N 6.192 126.153 119.914 0.078 0.000 2.581 34 V HA 0.392 4.512 4.120 0.000 0.000 0.303 34 V C -0.314 175.816 176.094 0.059 0.000 1.041 34 V CA -0.638 61.703 62.300 0.069 0.000 0.907 34 V CB 2.005 33.856 31.823 0.048 0.000 0.994 34 V HN 0.673 nan 8.190 nan 0.000 0.442 35 E N 4.427 124.650 120.200 0.039 0.000 2.216 35 E HA 0.516 4.866 4.350 0.000 0.000 0.260 35 E C -1.256 175.359 176.600 0.025 0.000 0.880 35 E CA -0.418 55.931 56.400 -0.086 0.000 0.765 35 E CB 2.447 32.047 29.700 -0.166 0.000 1.174 35 E HN 0.521 nan 8.360 nan 0.000 0.417 36 I N 2.794 123.319 120.570 -0.075 0.000 2.312 36 I HA 0.168 4.338 4.170 0.000 0.000 0.290 36 I C 0.196 176.280 176.117 -0.055 0.000 1.008 36 I CA -0.342 60.935 61.300 -0.037 0.000 1.226 36 I CB 1.080 39.033 38.000 -0.078 0.000 1.371 36 I HN 0.475 nan 8.210 nan 0.000 0.468 37 E N 5.590 125.806 120.200 0.026 0.000 2.216 37 E HA 0.363 4.713 4.350 0.000 0.000 0.279 37 E C -0.506 176.084 176.600 -0.016 0.000 0.997 37 E CA -0.544 55.863 56.400 0.012 0.000 0.817 37 E CB 1.405 31.179 29.700 0.124 0.000 1.096 37 E HN 0.652 nan 8.360 nan 0.000 0.393 38 T N 1.105 115.640 114.554 -0.032 0.000 2.944 38 T HA 0.231 4.582 4.350 0.000 0.000 0.284 38 T C 0.990 175.681 174.700 -0.015 0.000 1.010 38 T CA -0.827 61.256 62.100 -0.029 0.000 1.025 38 T CB 1.380 70.228 68.868 -0.034 0.000 1.079 38 T HN 0.420 nan 8.240 nan 0.000 0.516 39 E N 0.780 120.973 120.200 -0.013 0.000 2.153 39 E HA -0.163 4.187 4.350 0.000 0.000 0.194 39 E C 2.007 178.604 176.600 -0.004 0.000 0.988 39 E CA 1.574 57.969 56.400 -0.007 0.000 0.811 39 E CB -0.108 29.588 29.700 -0.007 0.000 0.746 39 E HN 0.965 nan 8.360 nan 0.000 0.466 40 E N -0.535 119.662 120.200 -0.004 0.000 2.427 40 E HA 0.001 4.351 4.350 0.000 0.000 0.196 40 E C 1.244 177.841 176.600 -0.004 0.000 1.028 40 E CA 0.828 57.227 56.400 -0.001 0.000 0.864 40 E CB 0.169 29.871 29.700 0.004 0.000 0.813 40 E HN 0.202 nan 8.360 nan 0.000 0.514 41 G N 1.030 109.825 108.800 -0.010 0.000 2.255 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.196 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.196 41 G C 0.175 175.060 174.900 -0.025 0.000 0.998 41 G CA -0.060 45.032 45.100 -0.014 0.000 0.656 41 G HN 0.144 nan 8.290 nan 0.000 0.490 42 L N 1.484 122.689 121.223 -0.029 0.000 2.426 42 L HA 0.541 4.881 4.340 0.000 0.000 0.271 42 L C 0.345 177.166 176.870 -0.082 0.000 1.169 42 L CA -0.421 54.392 54.840 -0.045 0.000 0.836 42 L CB 1.359 43.395 42.059 -0.038 0.000 1.112 42 L HN -0.029 nan 8.230 nan 0.000 0.465 43 V N 1.752 121.591 119.914 -0.126 0.000 2.487 43 V HA 0.565 4.685 4.120 0.000 0.000 0.298 43 V C 0.436 176.328 176.094 -0.337 0.000 1.028 43 V CA -0.573 61.587 62.300 -0.235 0.000 0.860 43 V CB 1.661 33.299 31.823 -0.308 0.000 0.991 43 V HN 0.879 nan 8.190 nan 0.000 0.427 44 G N 2.874 111.481 108.800 -0.321 0.000 2.379 44 G HA2 0.609 4.569 3.960 0.000 0.000 0.327 44 G HA3 0.609 4.569 3.960 0.000 0.000 0.327 44 G C -1.478 173.207 174.900 -0.360 0.000 1.145 44 G CA -0.330 44.607 45.100 -0.271 0.000 0.905 44 G HN 0.486 nan 8.290 nan 0.000 0.466 45 Y N 0.560 120.849 120.300 -0.018 0.000 2.330 45 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 45 Y C 0.911 176.810 175.900 -0.002 0.000 1.036 45 Y CA -0.074 58.020 58.100 -0.009 0.000 1.125 45 Y CB 2.333 40.787 38.460 -0.011 0.000 1.194 45 Y HN 0.729 nan 8.280 nan 0.000 0.469 46 G N 1.535 110.422 108.800 0.146 0.000 2.680 46 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 46 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 46 G C -1.892 173.058 174.900 0.083 0.000 1.355 46 G CA -0.820 44.336 45.100 0.093 0.000 0.903 46 G HN 0.519 nan 8.290 nan 0.000 0.474 47 E N -0.929 119.305 120.200 0.056 0.000 2.352 47 E HA 0.557 4.907 4.350 0.000 0.000 0.280 47 E C -0.938 175.673 176.600 0.018 0.000 0.930 47 E CA -0.989 55.432 56.400 0.035 0.000 0.765 47 E CB 1.953 31.667 29.700 0.023 0.000 1.219 47 E HN 0.823 nan 8.360 nan 0.000 0.434 48 G N 1.592 110.395 108.800 0.005 0.000 2.660 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 48 G C -0.433 174.449 174.900 -0.029 0.000 1.329 48 G CA -0.502 44.592 45.100 -0.011 0.000 1.000 48 G HN 0.413 nan 8.290 nan 0.000 0.514 49 G N 4.066 112.843 108.800 -0.040 0.000 2.655 49 G HA2 0.619 4.579 3.960 0.000 0.000 0.334 49 G HA3 0.619 4.579 3.960 0.000 0.000 0.334 49 G C -2.349 172.511 174.900 -0.067 0.000 1.099 49 G CA -1.272 43.797 45.100 -0.052 0.000 1.075 49 G HN 0.447 nan 8.290 nan 0.000 0.463 50 P HA 0.267 nan 4.420 nan 0.000 0.280 50 P C 0.187 177.424 177.300 -0.106 0.000 1.244 50 P CA -0.104 62.946 63.100 -0.083 0.000 0.784 50 P CB 2.125 33.780 31.700 -0.074 0.000 0.913 51 G N 3.214 111.949 108.800 -0.108 0.000 2.788 51 G HA2 0.218 4.178 3.960 0.000 0.000 0.327 51 G HA3 0.218 4.178 3.960 0.000 0.000 0.327 51 G C 0.828 175.635 174.900 -0.156 0.000 1.249 51 G CA -0.542 44.451 45.100 -0.178 0.000 1.063 51 G HN 0.565 nan 8.290 nan 0.000 0.497 52 I N 2.418 122.861 120.570 -0.213 0.000 2.194 52 I HA -0.190 3.980 4.170 0.000 0.000 0.246 52 I C 2.093 178.226 176.117 0.027 0.000 1.093 52 I CA 1.440 62.685 61.300 -0.092 0.000 1.355 52 I CB 0.126 38.069 38.000 -0.096 0.000 1.046 52 I HN 0.661 nan 8.210 nan 0.000 0.413 53 F N -1.372 118.608 119.950 0.049 0.000 2.773 53 F HA 0.183 4.710 4.527 -0.000 0.000 0.304 53 F C 1.467 177.310 175.800 0.072 0.000 1.129 53 F CA -0.372 57.659 58.000 0.051 0.000 1.378 53 F CB -0.222 38.795 39.000 0.029 0.000 1.095 53 F HN -0.086 nan 8.300 nan 0.000 0.565 54 I N 0.996 121.798 120.570 0.387 0.000 3.345 54 I HA -0.033 4.137 4.170 0.000 0.000 0.258 54 I C 2.300 178.619 176.117 0.336 0.000 1.134 54 I CA 1.548 63.041 61.300 0.323 0.000 1.457 54 I CB -0.721 37.404 38.000 0.208 0.000 1.425 54 I HN 0.263 nan 8.210 nan 0.000 0.461 55 T N -2.600 112.107 114.554 0.255 0.000 2.985 55 T HA 0.346 4.696 4.350 0.000 0.000 0.254 55 T C 1.498 176.424 174.700 0.375 0.000 1.021 55 T CA 0.692 63.033 62.100 0.402 0.000 0.957 55 T CB 0.812 69.831 68.868 0.252 0.000 1.047 55 T HN 0.467 nan 8.240 nan 0.000 0.511 56 G N 1.366 110.299 108.800 0.222 0.000 2.199 56 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 56 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 56 G C -0.168 174.804 174.900 0.120 0.000 0.982 56 G CA 0.113 45.316 45.100 0.172 0.000 0.632 56 G HN 0.663 nan 8.290 nan 0.000 0.529 57 E N 1.327 121.583 120.200 0.093 0.000 2.383 57 E HA 0.482 4.832 4.350 0.000 0.000 0.264 57 E C 0.822 177.412 176.600 -0.017 0.000 1.050 57 E CA 0.644 57.055 56.400 0.019 0.000 0.896 57 E CB 0.686 30.361 29.700 -0.042 0.000 0.982 57 E HN 0.467 nan 8.360 nan 0.000 0.424 58 T N -0.586 113.953 114.554 -0.025 0.000 2.926 58 T HA 0.241 4.591 4.350 0.000 0.000 0.289 58 T C 0.582 175.255 174.700 -0.046 0.000 1.054 58 T CA -0.920 61.159 62.100 -0.036 0.000 1.015 58 T CB 1.098 69.952 68.868 -0.023 0.000 1.167 58 T HN 0.294 nan 8.240 nan 0.000 0.526 59 L N 1.456 122.652 121.223 -0.045 0.000 2.056 59 L HA 0.206 4.546 4.340 0.000 0.000 0.207 59 L C 2.725 179.569 176.870 -0.043 0.000 1.078 59 L CA 2.382 57.195 54.840 -0.044 0.000 0.749 59 L CB -1.481 40.554 42.059 -0.039 0.000 0.901 59 L HN 0.944 nan 8.230 nan 0.000 0.433 60 A N -0.500 122.297 122.820 -0.038 0.000 1.883 60 A HA -0.102 4.218 4.320 0.000 0.000 0.217 60 A C 2.344 179.899 177.584 -0.049 0.000 1.186 60 A CA 1.692 53.707 52.037 -0.037 0.000 0.624 60 A CB -1.615 17.368 19.000 -0.028 0.000 0.822 60 A HN 0.511 nan 8.150 nan 0.000 0.444 61 G N -1.442 107.329 108.800 -0.048 0.000 2.422 61 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 61 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 61 G C 1.540 176.383 174.900 -0.095 0.000 1.146 61 G CA 1.618 46.681 45.100 -0.061 0.000 0.769 61 G HN 0.443 nan 8.290 nan 0.000 0.547 62 T N 1.305 115.806 114.554 -0.088 0.000 2.821 62 T HA 0.012 4.362 4.350 0.000 0.000 0.267 62 T C 2.423 177.054 174.700 -0.115 0.000 1.046 62 T CA 0.701 62.737 62.100 -0.106 0.000 1.139 62 T CB -0.144 68.678 68.868 -0.077 0.000 0.871 62 T HN 0.148 nan 8.240 nan 0.000 0.454 63 L N 0.689 121.860 121.223 -0.086 0.000 2.017 63 L HA -0.080 4.260 4.340 0.000 0.000 0.208 63 L C 2.806 179.612 176.870 -0.106 0.000 1.073 63 L CA 1.464 56.257 54.840 -0.078 0.000 0.745 63 L CB -0.478 41.550 42.059 -0.052 0.000 0.894 63 L HN 0.320 nan 8.230 nan 0.000 0.432 64 E N -0.297 119.836 120.200 -0.111 0.000 2.077 64 E HA -0.205 4.145 4.350 0.000 0.000 0.193 64 E C 1.972 178.449 176.600 -0.204 0.000 0.989 64 E CA 1.796 58.122 56.400 -0.124 0.000 0.800 64 E CB 0.113 29.754 29.700 -0.098 0.000 0.746 64 E HN 0.402 nan 8.360 nan 0.000 0.452 65 T N 1.196 115.579 114.554 -0.285 0.000 2.737 65 T HA -0.109 4.241 4.350 0.000 0.000 0.265 65 T C 1.906 176.150 174.700 -0.760 0.000 1.038 65 T CA 1.225 62.992 62.100 -0.556 0.000 1.144 65 T CB -0.179 68.341 68.868 -0.579 0.000 0.866 65 T HN 0.182 nan 8.240 nan 0.000 0.434 66 I N 0.923 121.239 120.570 -0.424 0.000 2.208 66 I HA -0.178 3.992 4.170 0.000 0.000 0.245 66 I C 2.817 178.864 176.117 -0.115 0.000 1.097 66 I CA 1.360 62.542 61.300 -0.197 0.000 1.363 66 I CB -0.335 37.630 38.000 -0.058 0.000 1.051 66 I HN 0.330 nan 8.210 nan 0.000 0.413 67 E N 1.114 121.235 120.200 -0.130 0.000 2.077 67 E HA -0.217 4.133 4.350 0.000 0.000 0.193 67 E C 2.390 178.948 176.600 -0.071 0.000 0.989 67 E CA 1.154 57.506 56.400 -0.081 0.000 0.800 67 E CB 0.012 29.666 29.700 -0.077 0.000 0.746 67 E HN 0.476 nan 8.360 nan 0.000 0.452 68 L N 0.087 121.230 121.223 -0.134 0.000 2.046 68 L HA -0.193 4.147 4.340 0.000 0.000 0.208 68 L C 2.486 179.396 176.870 0.068 0.000 1.077 68 L CA 0.918 55.711 54.840 -0.079 0.000 0.747 68 L CB -0.461 41.505 42.059 -0.155 0.000 0.896 68 L HN 0.155 nan 8.230 nan 0.000 0.432 69 F N 0.359 120.280 119.950 -0.049 0.000 2.102 69 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 69 F C 2.574 178.332 175.800 -0.070 0.000 1.105 69 F CA 0.944 58.907 58.000 -0.062 0.000 1.239 69 F CB -1.761 37.194 39.000 -0.073 0.000 0.991 69 F HN 0.015 nan 8.300 nan 0.000 0.474 70 G N -0.730 108.150 108.800 0.134 0.000 2.476 70 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 70 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 70 G C 1.578 176.477 174.900 -0.003 0.000 1.164 70 G CA 0.926 46.043 45.100 0.029 0.000 0.768 70 G HN 0.441 nan 8.290 nan 0.000 0.560 71 Q N 0.196 119.997 119.800 0.002 0.000 2.291 71 Q HA 0.108 4.448 4.340 0.000 0.000 0.205 71 Q C 2.483 178.482 176.000 -0.002 0.000 0.970 71 Q CA 1.279 57.075 55.803 -0.012 0.000 0.876 71 Q CB -0.210 28.521 28.738 -0.012 0.000 0.935 71 Q HN 0.447 nan 8.270 nan 0.000 0.455 72 A N 0.834 123.667 122.820 0.021 0.000 2.147 72 A HA 0.084 4.404 4.320 0.000 0.000 0.211 72 A C 1.692 179.265 177.584 -0.018 0.000 1.160 72 A CA 0.348 52.392 52.037 0.011 0.000 0.781 72 A CB -0.174 18.851 19.000 0.041 0.000 0.842 72 A HN 0.582 nan 8.150 nan 0.000 0.475 73 I N -3.164 117.388 120.570 -0.030 0.000 3.904 73 I HA 0.325 4.495 4.170 0.000 0.000 0.333 73 I C -0.529 175.555 176.117 -0.054 0.000 1.361 73 I CA -0.608 60.658 61.300 -0.057 0.000 1.116 73 I CB 0.026 37.974 38.000 -0.088 0.000 1.028 73 I HN -0.151 nan 8.210 nan 0.000 0.398 74 I N 3.722 124.266 120.570 -0.045 0.000 2.668 74 I HA 0.125 4.295 4.170 0.000 0.000 0.285 74 I C 1.523 177.616 176.117 -0.039 0.000 1.168 74 I CA 1.436 62.708 61.300 -0.046 0.000 1.424 74 I CB -0.145 37.829 38.000 -0.043 0.000 1.377 74 I HN 0.640 nan 8.210 nan 0.000 0.560 75 G N 5.665 114.442 108.800 -0.039 0.000 2.234 75 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 75 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 75 G C 0.329 175.210 174.900 -0.031 0.000 0.997 75 G CA -0.375 44.707 45.100 -0.031 0.000 0.623 75 G HN 0.458 nan 8.290 nan 0.000 0.514 76 L N 0.823 122.021 121.223 -0.042 0.000 2.453 76 L HA 0.377 4.717 4.340 0.000 0.000 0.261 76 L C 0.697 177.543 176.870 -0.041 0.000 1.179 76 L CA -0.839 53.975 54.840 -0.044 0.000 0.813 76 L CB 0.522 42.543 42.059 -0.064 0.000 1.110 76 L HN 0.187 nan 8.230 nan 0.000 0.466 77 N N 1.836 120.521 118.700 -0.024 0.000 2.444 77 N HA 0.158 4.898 4.740 0.000 0.000 0.271 77 N C -1.948 173.537 175.510 -0.042 0.000 1.069 77 N CA -1.782 51.272 53.050 0.006 0.000 0.965 77 N CB 1.744 40.267 38.487 0.062 0.000 1.092 77 N HN 0.217 nan 8.380 nan 0.000 0.476 78 P HA -0.053 nan 4.420 nan 0.000 0.219 78 P C 0.761 177.862 177.300 -0.332 0.000 1.146 78 P CA 1.093 64.042 63.100 -0.252 0.000 0.808 78 P CB 0.042 31.543 31.700 -0.332 0.000 0.779 79 F N -1.227 118.640 119.950 -0.138 0.000 2.407 79 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 79 F C 1.436 177.154 175.800 -0.136 0.000 1.097 79 F CA 0.747 58.664 58.000 -0.139 0.000 1.422 79 F CB -0.824 38.124 39.000 -0.087 0.000 1.067 79 F HN -0.117 nan 8.300 nan 0.000 0.539 80 N N 1.358 120.073 118.700 0.025 0.000 3.243 80 N HA -0.039 4.701 4.740 0.000 0.000 0.310 80 N C 1.349 176.793 175.510 -0.110 0.000 1.313 80 N CA 0.122 53.157 53.050 -0.025 0.000 1.204 80 N CB -0.490 37.983 38.487 -0.024 0.000 1.483 80 N HN 0.173 nan 8.380 nan 0.000 0.553 81 I N 0.455 120.930 120.570 -0.159 0.000 2.614 81 I HA -0.137 4.033 4.170 0.000 0.000 0.258 81 I C 1.809 177.757 176.117 -0.283 0.000 1.189 81 I CA 1.212 62.359 61.300 -0.255 0.000 1.462 81 I CB 0.176 37.980 38.000 -0.326 0.000 1.092 81 I HN 0.264 nan 8.210 nan 0.000 0.442 82 E N 0.423 120.513 120.200 -0.185 0.000 2.047 82 E HA -0.262 4.088 4.350 0.000 0.000 0.191 82 E C 2.115 178.669 176.600 -0.077 0.000 0.987 82 E CA 1.098 57.425 56.400 -0.121 0.000 0.799 82 E CB -0.235 29.464 29.700 -0.002 0.000 0.752 82 E HN 0.518 nan 8.360 nan 0.000 0.449 83 K N 0.755 121.110 120.400 -0.075 0.000 2.103 83 K HA -0.027 4.293 4.320 0.000 0.000 0.204 83 K C 2.256 178.789 176.600 -0.112 0.000 1.052 83 K CA 0.446 56.692 56.287 -0.068 0.000 0.945 83 K CB -0.016 32.450 32.500 -0.056 0.000 0.722 83 K HN 0.006 nan 8.250 nan 0.000 0.443 84 I N 0.659 121.129 120.570 -0.166 0.000 2.208 84 I HA -0.312 3.858 4.170 0.000 0.000 0.245 84 I C 2.277 178.188 176.117 -0.342 0.000 1.097 84 I CA 1.206 62.352 61.300 -0.257 0.000 1.363 84 I CB -0.344 37.474 38.000 -0.302 0.000 1.051 84 I HN 0.332 nan 8.210 nan 0.000 0.413 85 H N 0.048 118.973 119.070 -0.241 0.000 2.428 85 H HA -0.140 4.416 4.556 0.000 0.000 0.296 85 H C 2.091 177.334 175.328 -0.141 0.000 1.062 85 H CA 1.406 57.333 56.048 -0.201 0.000 1.350 85 H CB 0.049 29.713 29.762 -0.163 0.000 1.403 85 H HN 0.459 nan 8.280 nan 0.000 0.533 86 E N 0.849 121.043 120.200 -0.010 0.000 2.051 86 E HA -0.122 4.228 4.350 0.000 0.000 0.192 86 E C 2.268 178.840 176.600 -0.046 0.000 0.991 86 E CA 1.149 57.544 56.400 -0.008 0.000 0.799 86 E CB 0.141 29.837 29.700 -0.007 0.000 0.748 86 E HN 0.073 nan 8.360 nan 0.000 0.449 87 V N 1.184 121.041 119.914 -0.094 0.000 2.295 87 V HA -0.300 3.820 4.120 0.000 0.000 0.246 87 V C 2.499 178.507 176.094 -0.143 0.000 1.049 87 V CA 2.103 64.343 62.300 -0.100 0.000 1.024 87 V CB -0.421 31.331 31.823 -0.118 0.000 0.648 87 V HN 0.406 nan 8.190 nan 0.000 0.447 88 M N -0.625 118.778 119.600 -0.329 0.000 2.175 88 M HA -0.159 4.321 4.480 0.000 0.000 0.264 88 M C 1.908 178.109 176.300 -0.165 0.000 1.063 88 M CA 1.661 56.602 55.300 -0.599 0.000 1.119 88 M CB -0.638 31.258 32.600 -1.172 0.000 1.377 88 M HN 0.317 nan 8.290 nan 0.000 0.415 89 D N 0.438 120.796 120.400 -0.070 0.000 2.178 89 D HA -0.127 4.513 4.640 0.000 0.000 0.202 89 D C 1.845 178.187 176.300 0.070 0.000 0.974 89 D CA 1.121 55.149 54.000 0.047 0.000 0.841 89 D CB -0.216 40.624 40.800 0.066 0.000 0.953 89 D HN 0.342 nan 8.370 nan 0.000 0.478 90 K N 0.468 120.894 120.400 0.044 0.000 2.155 90 K HA -0.032 4.288 4.320 0.000 0.000 0.203 90 K C 2.099 178.749 176.600 0.083 0.000 1.052 90 K CA 0.576 56.895 56.287 0.054 0.000 0.948 90 K CB 0.029 32.548 32.500 0.033 0.000 0.728 90 K HN 0.064 nan 8.250 nan 0.000 0.448 91 I N -0.066 120.575 120.570 0.119 0.000 2.233 91 I HA -0.129 4.041 4.170 0.000 0.000 0.243 91 I C 1.088 177.315 176.117 0.183 0.000 1.093 91 I CA 0.537 61.941 61.300 0.174 0.000 1.380 91 I CB 0.123 38.306 38.000 0.305 0.000 1.067 91 I HN 0.049 nan 8.210 nan 0.000 0.413 92 S N -0.526 115.323 115.700 0.249 0.000 2.532 92 S HA 0.602 5.072 4.470 0.000 0.000 0.299 92 S C 0.484 175.202 174.600 0.196 0.000 1.105 92 S CA -0.371 57.953 58.200 0.208 0.000 1.018 92 S CB 1.852 65.196 63.200 0.240 0.000 1.021 92 S HN 0.209 nan 8.310 nan 0.000 0.483 93 A N 3.605 126.532 122.820 0.178 0.000 2.067 93 A HA 0.362 4.682 4.320 0.000 0.000 0.217 93 A C 0.225 177.997 177.584 0.315 0.000 1.156 93 A CA 0.617 52.772 52.037 0.196 0.000 0.683 93 A CB -0.211 18.881 19.000 0.153 0.000 0.808 93 A HN 0.966 nan 8.150 nan 0.000 0.455 94 F N -1.811 118.207 119.950 0.113 0.000 2.881 94 F HA 0.509 5.036 4.527 0.000 0.000 0.348 94 F C -0.602 175.273 175.800 0.125 0.000 1.240 94 F CA -0.402 57.673 58.000 0.125 0.000 1.130 94 F CB 1.028 40.094 39.000 0.111 0.000 1.417 94 F HN 0.144 nan 8.300 nan 0.000 0.585 95 A N 7.422 130.010 122.820 -0.387 0.000 3.192 95 A HA 0.366 4.686 4.320 0.000 0.000 0.225 95 A C -2.481 174.962 177.584 -0.234 0.000 1.208 95 A CA -0.481 51.362 52.037 -0.323 0.000 1.176 95 A CB -0.239 18.728 19.000 -0.056 0.000 1.318 95 A HN 0.385 nan 8.150 nan 0.000 0.804 96 P HA -0.218 nan 4.420 nan 0.000 0.216 96 P C 1.590 178.835 177.300 -0.092 0.000 1.150 96 P CA 2.048 65.039 63.100 -0.181 0.000 0.843 96 P CB 0.221 31.791 31.700 -0.215 0.000 0.787 97 A N 0.594 123.338 122.820 -0.127 0.000 1.898 97 A HA -0.010 4.310 4.320 0.000 0.000 0.216 97 A C 2.545 180.124 177.584 -0.007 0.000 1.181 97 A CA 2.113 54.110 52.037 -0.067 0.000 0.620 97 A CB -1.512 17.437 19.000 -0.085 0.000 0.819 97 A HN 0.238 nan 8.150 nan 0.000 0.442 98 A N -0.188 122.637 122.820 0.008 0.000 1.898 98 A HA -0.134 4.186 4.320 0.000 0.000 0.216 98 A C 2.106 179.854 177.584 0.274 0.000 1.181 98 A CA 1.765 53.857 52.037 0.091 0.000 0.620 98 A CB -0.388 18.591 19.000 -0.035 0.000 0.819 98 A HN 0.537 nan 8.150 nan 0.000 0.442 99 K N -0.301 120.263 120.400 0.273 0.000 2.097 99 K HA 0.022 4.342 4.320 0.000 0.000 0.205 99 K C 2.280 178.919 176.600 0.066 0.000 1.050 99 K CA 0.953 57.315 56.287 0.125 0.000 0.938 99 K CB -0.274 32.276 32.500 0.083 0.000 0.718 99 K HN 0.430 nan 8.250 nan 0.000 0.442 100 A N 1.686 124.555 122.820 0.081 0.000 1.902 100 A HA -0.119 4.201 4.320 0.000 0.000 0.217 100 A C 2.393 180.016 177.584 0.065 0.000 1.181 100 A CA 1.775 53.859 52.037 0.077 0.000 0.623 100 A CB -0.727 18.298 19.000 0.041 0.000 0.818 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 A N 0.269 123.124 122.820 0.058 0.000 1.873 101 A HA -0.160 4.160 4.320 0.000 0.000 0.218 101 A C 2.052 179.664 177.584 0.045 0.000 1.193 101 A CA 1.878 53.948 52.037 0.054 0.000 0.629 101 A CB -0.590 18.443 19.000 0.054 0.000 0.826 101 A HN 0.419 nan 8.150 nan 0.000 0.447 102 I N 0.440 121.033 120.570 0.038 0.000 2.179 102 I HA -0.198 3.972 4.170 0.000 0.000 0.242 102 I C 2.377 178.460 176.117 -0.057 0.000 1.088 102 I CA 1.931 63.216 61.300 -0.024 0.000 1.357 102 I CB -1.419 36.532 38.000 -0.080 0.000 1.051 102 I HN 0.515 nan 8.210 nan 0.000 0.409 103 D N 1.430 121.804 120.400 -0.044 0.000 2.092 103 D HA -0.214 4.426 4.640 0.000 0.000 0.193 103 D C 2.275 178.689 176.300 0.190 0.000 0.994 103 D CA 1.579 55.617 54.000 0.065 0.000 0.828 103 D CB -0.070 40.871 40.800 0.234 0.000 0.963 103 D HN 0.342 nan 8.370 nan 0.000 0.450 104 I N 1.174 121.836 120.570 0.153 0.000 2.226 104 I HA -0.248 3.922 4.170 0.000 0.000 0.245 104 I C 2.780 178.962 176.117 0.109 0.000 1.100 104 I CA 1.162 62.553 61.300 0.152 0.000 1.374 104 I CB -0.318 37.736 38.000 0.090 0.000 1.057 104 I HN 0.022 nan 8.210 nan 0.000 0.413 105 A N -0.274 122.575 122.820 0.049 0.000 1.972 105 A HA -0.230 4.090 4.320 0.000 0.000 0.219 105 A C 2.426 179.973 177.584 -0.061 0.000 1.169 105 A CA 1.792 53.826 52.037 -0.004 0.000 0.635 105 A CB -1.158 17.825 19.000 -0.029 0.000 0.810 105 A HN 0.550 nan 8.150 nan 0.000 0.446 106 C N -2.367 116.880 119.300 -0.089 0.000 2.446 106 C HA -0.056 4.404 4.460 0.000 0.000 0.277 106 C C 2.460 177.283 174.990 -0.278 0.000 1.275 106 C CA 0.861 59.745 59.018 -0.222 0.000 1.727 106 C CB -1.601 25.961 27.740 -0.298 0.000 2.010 106 C HN 0.721 nan 8.230 nan 0.000 0.486 107 Y N 0.944 121.166 120.300 -0.130 0.000 2.242 107 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 107 Y C 2.298 178.109 175.900 -0.148 0.000 1.137 107 Y CA 1.931 59.953 58.100 -0.131 0.000 1.181 107 Y CB -0.422 38.003 38.460 -0.059 0.000 0.989 107 Y HN 0.321 nan 8.280 nan 0.000 0.527 108 D N 0.270 120.686 120.400 0.027 0.000 2.092 108 D HA -0.192 4.448 4.640 0.000 0.000 0.193 108 D C 2.052 178.305 176.300 -0.080 0.000 0.994 108 D CA 1.396 55.384 54.000 -0.020 0.000 0.828 108 D CB -0.332 40.479 40.800 0.018 0.000 0.963 108 D HN 0.276 nan 8.370 nan 0.000 0.450 109 L N -0.374 120.765 121.223 -0.140 0.000 2.079 109 L HA -0.172 4.168 4.340 0.000 0.000 0.210 109 L C 2.759 179.463 176.870 -0.277 0.000 1.081 109 L CA 0.880 55.605 54.840 -0.191 0.000 0.752 109 L CB -0.320 41.603 42.059 -0.228 0.000 0.896 109 L HN 0.174 nan 8.230 nan 0.000 0.433 110 M N -0.887 118.451 119.600 -0.436 0.000 2.086 110 M HA -0.152 4.328 4.480 0.000 0.000 0.261 110 M C 2.320 178.547 176.300 -0.122 0.000 1.067 110 M CA 2.009 56.927 55.300 -0.637 0.000 1.116 110 M CB -0.908 31.302 32.600 -0.650 0.000 1.348 110 M HN 0.363 nan 8.290 nan 0.000 0.407 111 G N -0.430 108.330 108.800 -0.066 0.000 2.422 111 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 111 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 111 G C 1.409 176.307 174.900 -0.003 0.000 1.146 111 G CA 0.517 45.608 45.100 -0.014 0.000 0.769 111 G HN 0.494 nan 8.290 nan 0.000 0.547 112 Q N -0.273 119.514 119.800 -0.022 0.000 2.046 112 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 112 Q C 2.516 178.533 176.000 0.029 0.000 0.975 112 Q CA 1.385 57.188 55.803 -0.001 0.000 0.836 112 Q CB -0.127 28.602 28.738 -0.015 0.000 0.896 112 Q HN 0.336 nan 8.270 nan 0.000 0.428 113 K N 1.163 121.595 120.400 0.053 0.000 2.057 113 K HA -0.091 4.229 4.320 0.000 0.000 0.207 113 K C 1.678 178.363 176.600 0.142 0.000 1.049 113 K CA 1.521 57.883 56.287 0.125 0.000 0.931 113 K CB -0.380 32.271 32.500 0.252 0.000 0.714 113 K HN 0.166 nan 8.250 nan 0.000 0.440 114 A N 0.043 122.971 122.820 0.180 0.000 2.119 114 A HA -0.004 4.316 4.320 0.000 0.000 0.216 114 A C 0.081 177.701 177.584 0.060 0.000 1.152 114 A CA 0.889 53.002 52.037 0.127 0.000 0.708 114 A CB -0.302 18.796 19.000 0.164 0.000 0.805 114 A HN 0.512 nan 8.150 nan 0.000 0.460 115 Q N -1.693 118.134 119.800 0.046 0.000 2.470 115 Q HA -0.145 4.195 4.340 0.000 0.000 0.294 115 Q C -1.231 174.772 176.000 0.005 0.000 1.356 115 Q CA 0.622 56.438 55.803 0.022 0.000 0.805 115 Q CB -1.732 27.019 28.738 0.021 0.000 1.157 115 Q HN 0.644 nan 8.270 nan 0.000 0.431 116 L N -0.890 120.327 121.223 -0.009 0.000 2.434 116 L HA 0.612 4.952 4.340 0.000 0.000 0.260 116 L C -2.402 174.406 176.870 -0.103 0.000 0.983 116 L CA -2.372 52.436 54.840 -0.053 0.000 0.820 116 L CB 2.167 44.199 42.059 -0.045 0.000 1.361 116 L HN -0.161 nan 8.230 nan 0.000 0.410 117 P HA 0.040 nan 4.420 nan 0.000 0.269 117 P C 0.415 177.545 177.300 -0.283 0.000 1.209 117 P CA -0.386 62.579 63.100 -0.225 0.000 0.776 117 P CB 0.771 32.228 31.700 -0.405 0.000 0.876 118 L N 4.482 125.560 121.223 -0.240 0.000 2.042 118 L HA -0.217 4.123 4.340 0.000 0.000 0.210 118 L C 2.084 178.987 176.870 0.055 0.000 1.076 118 L CA 1.963 56.705 54.840 -0.163 0.000 0.749 118 L CB -1.707 40.110 42.059 -0.404 0.000 0.893 118 L HN 0.470 nan 8.230 nan 0.000 0.432 119 Y N -1.631 118.914 120.300 0.407 0.000 2.315 119 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 119 Y C 2.120 178.108 175.900 0.146 0.000 1.154 119 Y CA 1.246 59.496 58.100 0.251 0.000 1.229 119 Y CB -1.252 37.318 38.460 0.184 0.000 0.980 119 Y HN 0.272 nan 8.280 nan 0.000 0.540 120 Q N 0.741 120.383 119.800 -0.262 0.000 2.172 120 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 120 Q C 2.243 178.259 176.000 0.026 0.000 0.964 120 Q CA 1.190 56.937 55.803 -0.093 0.000 0.855 120 Q CB -0.166 28.437 28.738 -0.224 0.000 0.918 120 Q HN 0.624 nan 8.270 nan 0.000 0.444 121 L N -0.085 121.156 121.223 0.030 0.000 2.418 121 L HA 0.006 4.346 4.340 0.000 0.000 0.218 121 L C 1.676 178.616 176.870 0.117 0.000 1.125 121 L CA 0.325 55.220 54.840 0.092 0.000 0.835 121 L CB 0.000 42.136 42.059 0.128 0.000 0.953 121 L HN 0.100 nan 8.230 nan 0.000 0.454 122 L N -1.102 120.186 121.223 0.108 0.000 2.628 122 L HA 0.307 4.647 4.340 0.000 0.000 0.229 122 L C 1.311 178.239 176.870 0.096 0.000 1.137 122 L CA 0.539 55.432 54.840 0.088 0.000 0.909 122 L CB 0.240 42.328 42.059 0.047 0.000 1.137 122 L HN 0.350 nan 8.230 nan 0.000 0.470 123 G N -1.435 107.439 108.800 0.122 0.000 3.110 123 G HA2 -0.128 3.833 3.960 0.000 0.000 0.205 123 G HA3 -0.128 3.833 3.960 0.000 0.000 0.205 123 G C 0.937 175.945 174.900 0.180 0.000 1.019 123 G CA -0.164 45.011 45.100 0.125 0.000 0.826 123 G HN 0.271 nan 8.290 nan 0.000 0.481 124 G N -0.251 108.689 108.800 0.232 0.000 2.233 124 G HA2 -0.363 3.597 3.960 0.000 0.000 0.270 124 G HA3 -0.363 3.597 3.960 0.000 0.000 0.270 124 G C 0.888 175.936 174.900 0.246 0.000 1.011 124 G CA 1.374 46.646 45.100 0.285 0.000 0.762 124 G HN 1.352 nan 8.290 nan 0.000 0.511 125 Y N 0.422 120.772 120.300 0.083 0.000 2.224 125 Y HA 0.209 4.759 4.550 0.000 0.000 0.289 125 Y C 1.364 177.262 175.900 -0.004 0.000 1.146 125 Y CA 1.866 59.987 58.100 0.035 0.000 1.182 125 Y CB 0.406 38.878 38.460 0.021 0.000 0.983 125 Y HN 0.371 nan 8.280 nan 0.000 0.524 126 D N -2.257 118.143 120.400 -0.000 0.000 2.643 126 D HA 0.133 4.773 4.640 0.000 0.000 0.283 126 D C -0.926 175.144 176.300 -0.383 0.000 1.242 126 D CA -0.271 53.626 54.000 -0.173 0.000 0.863 126 D CB 0.865 41.594 40.800 -0.118 0.000 1.382 126 D HN 0.146 nan 8.370 nan 0.000 0.444 127 N N -0.174 118.221 118.700 -0.508 0.000 2.241 127 N HA 0.110 4.850 4.740 0.000 0.000 0.238 127 N C -0.571 174.625 175.510 -0.523 0.000 1.244 127 N CA -0.206 52.282 53.050 -0.938 0.000 0.880 127 N CB 0.458 38.466 38.487 -0.798 0.000 1.179 127 N HN 0.512 nan 8.380 nan 0.000 0.513 128 Q N -1.914 117.692 119.800 -0.324 0.000 2.630 128 Q HA 0.684 5.024 4.340 0.000 0.000 0.295 128 Q C -1.930 173.992 176.000 -0.130 0.000 0.944 128 Q CA -1.167 54.516 55.803 -0.201 0.000 0.766 128 Q CB 2.046 30.696 28.738 -0.147 0.000 1.471 128 Q HN -0.087 nan 8.270 nan 0.000 0.416 129 V N 1.021 120.884 119.914 -0.084 0.000 2.932 129 V HA 0.607 4.727 4.120 0.000 0.000 0.307 129 V C -1.761 174.326 176.094 -0.012 0.000 1.147 129 V CA -0.749 61.528 62.300 -0.039 0.000 0.951 129 V CB 2.149 33.954 31.823 -0.029 0.000 1.031 129 V HN 0.834 nan 8.190 nan 0.000 0.426 130 I N 4.924 125.498 120.570 0.007 0.000 2.336 130 I HA 0.442 4.612 4.170 0.000 0.000 0.292 130 I C 0.303 176.464 176.117 0.073 0.000 0.991 130 I CA -0.106 61.209 61.300 0.025 0.000 1.227 130 I CB 1.820 39.827 38.000 0.012 0.000 1.366 130 I HN 0.725 nan 8.210 nan 0.000 0.466 131 T N 3.832 118.467 114.554 0.136 0.000 2.945 131 T HA 0.356 4.706 4.350 0.000 0.000 0.286 131 T C -0.450 174.438 174.700 0.315 0.000 1.025 131 T CA -0.700 61.517 62.100 0.196 0.000 1.039 131 T CB 1.200 70.202 68.868 0.224 0.000 1.068 131 T HN 0.700 nan 8.240 nan 0.000 0.497 132 D N 1.742 122.287 120.400 0.241 0.000 2.511 132 D HA 0.479 5.119 4.640 0.000 0.000 0.276 132 D C -0.424 175.970 176.300 0.157 0.000 1.220 132 D CA -0.601 53.540 54.000 0.235 0.000 1.077 132 D CB 0.518 41.385 40.800 0.112 0.000 1.126 132 D HN 0.554 nan 8.370 nan 0.000 0.583 133 I N -1.133 119.379 120.570 -0.096 0.000 2.569 133 I HA 0.285 4.455 4.170 0.000 0.000 0.290 133 I C -1.067 174.961 176.117 -0.149 0.000 1.088 133 I CA -0.477 60.656 61.300 -0.279 0.000 1.047 133 I CB 1.965 39.365 38.000 -1.001 0.000 1.237 133 I HN 0.329 nan 8.210 nan 0.000 0.421 134 T N 7.567 122.072 114.554 -0.082 0.000 2.889 134 T HA 0.498 4.848 4.350 0.000 0.000 0.291 134 T C -0.285 174.450 174.700 0.058 0.000 0.995 134 T CA -0.327 61.780 62.100 0.012 0.000 1.092 134 T CB 0.847 69.764 68.868 0.081 0.000 0.954 134 T HN 0.319 nan 8.240 nan 0.000 0.506 135 L N 2.654 123.938 121.223 0.102 0.000 2.305 135 L HA 0.533 4.873 4.340 0.000 0.000 0.284 135 L C 1.146 178.123 176.870 0.177 0.000 1.013 135 L CA -1.015 53.893 54.840 0.114 0.000 0.819 135 L CB 1.178 43.261 42.059 0.039 0.000 1.227 135 L HN 0.743 nan 8.230 nan 0.000 0.417 136 G N 3.259 112.219 108.800 0.267 0.000 2.636 136 G HA2 0.340 4.300 3.960 0.000 0.000 0.246 136 G HA3 0.340 4.300 3.960 0.000 0.000 0.246 136 G C 0.090 174.953 174.900 -0.062 0.000 1.216 136 G CA -0.641 44.476 45.100 0.029 0.000 0.854 136 G HN 0.519 nan 8.290 nan 0.000 0.572 137 I N 1.404 121.875 120.570 -0.165 0.000 2.668 137 I HA 0.069 4.239 4.170 0.000 0.000 0.285 137 I C 0.274 176.353 176.117 -0.064 0.000 1.168 137 I CA 0.812 62.047 61.300 -0.108 0.000 1.424 137 I CB 0.303 38.220 38.000 -0.139 0.000 1.377 137 I HN 0.396 nan 8.210 nan 0.000 0.560 138 D N 4.800 125.179 120.400 -0.035 0.000 2.713 138 D HA 0.157 4.797 4.640 0.000 0.000 0.306 138 D C -0.874 175.418 176.300 -0.014 0.000 1.299 138 D CA -0.536 53.452 54.000 -0.020 0.000 0.823 138 D CB 1.589 42.385 40.800 -0.007 0.000 1.353 138 D HN 0.240 nan 8.370 nan 0.000 0.447 139 E N 0.886 121.081 120.200 -0.009 0.000 2.442 139 E HA 0.100 4.450 4.350 0.000 0.000 0.262 139 E C -1.607 174.989 176.600 -0.008 0.000 1.004 139 E CA -1.022 55.373 56.400 -0.008 0.000 0.928 139 E CB 0.624 30.321 29.700 -0.005 0.000 0.937 139 E HN 0.172 nan 8.360 nan 0.000 0.446 140 P HA -0.248 nan 4.420 nan 0.000 0.217 140 P C 0.892 178.186 177.300 -0.010 0.000 1.162 140 P CA 2.113 65.205 63.100 -0.014 0.000 0.901 140 P CB 0.117 31.806 31.700 -0.018 0.000 0.793 141 N N -1.110 117.586 118.700 -0.006 0.000 2.166 141 N HA -0.128 4.612 4.740 0.000 0.000 0.186 141 N C 1.347 176.857 175.510 -0.001 0.000 1.019 141 N CA 1.392 54.440 53.050 -0.003 0.000 0.856 141 N CB -1.543 36.944 38.487 -0.001 0.000 0.993 141 N HN -0.008 nan 8.380 nan 0.000 0.426 142 V N 0.759 120.672 119.914 -0.001 0.000 2.307 142 V HA -0.156 3.964 4.120 0.000 0.000 0.245 142 V C 2.463 178.559 176.094 0.002 0.000 1.045 142 V CA 1.705 64.007 62.300 0.002 0.000 1.024 142 V CB -0.637 31.188 31.823 0.003 0.000 0.651 142 V HN 0.348 nan 8.190 nan 0.000 0.449 143 M N 0.006 119.606 119.600 -0.000 0.000 2.108 143 M HA -0.182 4.298 4.480 0.000 0.000 0.261 143 M C 2.411 178.710 176.300 -0.002 0.000 1.066 143 M CA 2.142 57.442 55.300 0.000 0.000 1.107 143 M CB -0.648 31.950 32.600 -0.003 0.000 1.356 143 M HN 0.424 nan 8.290 nan 0.000 0.406 144 A N -0.111 122.706 122.820 -0.005 0.000 1.908 144 A HA -0.259 4.061 4.320 0.000 0.000 0.218 144 A C 2.019 179.602 177.584 -0.002 0.000 1.181 144 A CA 1.997 54.031 52.037 -0.006 0.000 0.627 144 A CB -0.883 18.114 19.000 -0.006 0.000 0.818 144 A HN 0.599 nan 8.150 nan 0.000 0.445 145 Q N -0.640 119.161 119.800 0.001 0.000 2.050 145 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 145 Q C 1.817 177.820 176.000 0.004 0.000 0.980 145 Q CA 1.635 57.440 55.803 0.003 0.000 0.840 145 Q CB -0.072 28.668 28.738 0.004 0.000 0.898 145 Q HN 0.425 nan 8.270 nan 0.000 0.424 146 K N 0.098 120.499 120.400 0.003 0.000 2.147 146 K HA -0.091 4.229 4.320 0.000 0.000 0.205 146 K C 1.939 178.536 176.600 -0.005 0.000 1.049 146 K CA 1.063 57.351 56.287 0.001 0.000 0.936 146 K CB -0.398 32.104 32.500 0.004 0.000 0.722 146 K HN 0.314 nan 8.250 nan 0.000 0.446 147 A N 1.039 123.857 122.820 -0.004 0.000 1.902 147 A HA -0.119 4.201 4.320 0.000 0.000 0.217 147 A C 2.480 180.069 177.584 0.008 0.000 1.181 147 A CA 1.570 53.605 52.037 -0.004 0.000 0.623 147 A CB -0.613 18.384 19.000 -0.005 0.000 0.818 147 A HN 0.062 nan 8.150 nan 0.000 0.443 148 V N 0.005 119.924 119.914 0.009 0.000 2.427 148 V HA -0.253 3.867 4.120 0.000 0.000 0.248 148 V C 2.359 178.466 176.094 0.022 0.000 1.051 148 V CA 2.198 64.507 62.300 0.015 0.000 1.048 148 V CB -0.846 30.983 31.823 0.011 0.000 0.666 148 V HN 0.628 nan 8.190 nan 0.000 0.456 149 E N -0.107 120.103 120.200 0.016 0.000 2.110 149 E HA -0.205 4.145 4.350 0.000 0.000 0.193 149 E C 2.281 178.903 176.600 0.037 0.000 0.988 149 E CA 1.006 57.417 56.400 0.019 0.000 0.804 149 E CB -0.045 29.661 29.700 0.009 0.000 0.745 149 E HN 0.444 nan 8.360 nan 0.000 0.458 150 K N 0.278 120.698 120.400 0.033 0.000 2.103 150 K HA -0.036 4.284 4.320 0.000 0.000 0.204 150 K C 2.173 178.893 176.600 0.200 0.000 1.052 150 K CA 0.577 56.910 56.287 0.076 0.000 0.945 150 K CB -0.526 31.929 32.500 -0.074 0.000 0.722 150 K HN 0.059 nan 8.250 nan 0.000 0.443 151 V N 1.975 121.962 119.914 0.120 0.000 2.490 151 V HA -0.187 3.933 4.120 0.000 0.000 0.250 151 V C 2.452 178.595 176.094 0.082 0.000 1.061 151 V CA 1.514 63.884 62.300 0.116 0.000 1.064 151 V CB -0.433 31.430 31.823 0.066 0.000 0.670 151 V HN 0.344 nan 8.190 nan 0.000 0.461 152 K N -0.050 120.388 120.400 0.064 0.000 2.211 152 K HA -0.034 4.286 4.320 0.000 0.000 0.203 152 K C 1.798 178.413 176.600 0.026 0.000 1.050 152 K CA 0.954 57.261 56.287 0.034 0.000 0.945 152 K CB -0.056 32.459 32.500 0.025 0.000 0.732 152 K HN 0.432 nan 8.250 nan 0.000 0.451 153 L N -0.562 120.702 121.223 0.069 0.000 2.599 153 L HA 0.092 4.433 4.340 0.000 0.000 0.230 153 L C 1.153 177.962 176.870 -0.103 0.000 1.141 153 L CA 0.643 55.503 54.840 0.032 0.000 0.877 153 L CB 0.131 42.289 42.059 0.166 0.000 1.009 153 L HN 0.535 nan 8.230 nan 0.000 0.447 154 G N -0.746 108.011 108.800 -0.072 0.000 2.179 154 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 154 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 154 G C 0.078 174.845 174.900 -0.222 0.000 0.990 154 G CA -0.670 44.328 45.100 -0.171 0.000 0.646 154 G HN 0.128 nan 8.290 nan 0.000 0.517 155 F N 1.760 121.692 119.950 -0.031 0.000 2.495 155 F HA 0.409 4.936 4.527 0.000 0.000 0.365 155 F C 1.188 176.988 175.800 -0.000 0.000 1.090 155 F CA 0.128 58.120 58.000 -0.013 0.000 1.235 155 F CB 0.898 39.893 39.000 -0.009 0.000 1.119 155 F HN -0.043 nan 8.300 nan 0.000 0.562 156 D N 1.119 121.614 120.400 0.159 0.000 2.398 156 D HA 0.067 4.707 4.640 0.000 0.000 0.210 156 D C -0.051 176.318 176.300 0.114 0.000 1.094 156 D CA 0.587 54.649 54.000 0.104 0.000 0.839 156 D CB 0.634 41.468 40.800 0.055 0.000 0.963 156 D HN 0.392 nan 8.370 nan 0.000 0.506 157 T N 1.156 115.806 114.554 0.160 0.000 2.879 157 T HA 0.501 4.851 4.350 0.000 0.000 0.290 157 T C -0.233 174.534 174.700 0.111 0.000 0.993 157 T CA -0.494 61.679 62.100 0.121 0.000 0.975 157 T CB 1.965 70.902 68.868 0.115 0.000 0.981 157 T HN -0.130 nan 8.240 nan 0.000 0.439 158 L N 2.820 124.080 121.223 0.062 0.000 2.356 158 L HA 0.580 4.920 4.340 0.000 0.000 0.277 158 L C 0.037 176.919 176.870 0.021 0.000 0.996 158 L CA -1.003 53.849 54.840 0.021 0.000 0.822 158 L CB 2.060 44.123 42.059 0.008 0.000 1.256 158 L HN 0.433 nan 8.230 nan 0.000 0.413 159 K N 4.435 124.843 120.400 0.013 0.000 2.267 159 K HA 0.522 4.843 4.320 0.000 0.000 0.282 159 K C -0.885 175.731 176.600 0.027 0.000 1.078 159 K CA -0.344 55.958 56.287 0.025 0.000 0.903 159 K CB 0.627 33.145 32.500 0.031 0.000 1.111 159 K HN 0.518 nan 8.250 nan 0.000 0.475 160 I N 5.169 125.752 120.570 0.021 0.000 2.312 160 I HA 0.199 4.369 4.170 0.000 0.000 0.290 160 I C 0.104 176.219 176.117 -0.003 0.000 1.008 160 I CA -0.898 60.411 61.300 0.015 0.000 1.226 160 I CB 1.215 39.223 38.000 0.012 0.000 1.371 160 I HN 0.333 nan 8.210 nan 0.000 0.468 161 K N 6.590 126.983 120.400 -0.011 0.000 2.297 161 K HA 0.474 4.794 4.320 0.000 0.000 0.286 161 K C -0.297 176.257 176.600 -0.077 0.000 1.053 161 K CA -0.201 56.046 56.287 -0.067 0.000 0.940 161 K CB 1.744 34.176 32.500 -0.113 0.000 1.019 161 K HN 0.551 nan 8.250 nan 0.000 0.475 162 V N -1.806 118.042 119.914 -0.110 0.000 3.158 162 V HA 0.944 5.064 4.120 0.000 0.000 0.311 162 V C 0.516 176.520 176.094 -0.149 0.000 1.181 162 V CA -0.301 61.962 62.300 -0.061 0.000 1.054 162 V CB 1.854 33.716 31.823 0.065 0.000 1.085 162 V HN 0.800 nan 8.190 nan 0.000 0.446 163 G N -0.082 108.700 108.800 -0.031 0.000 2.731 163 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 163 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 163 G C 0.441 175.354 174.900 0.021 0.000 0.989 163 G CA 0.772 45.821 45.100 -0.084 0.000 0.871 163 G HN 1.729 nan 8.290 nan 0.000 0.591 164 T N -1.857 112.739 114.554 0.070 0.000 3.044 164 T HA 0.555 4.905 4.350 0.000 0.000 0.250 164 T C 1.100 175.850 174.700 0.084 0.000 1.081 164 T CA 0.785 62.913 62.100 0.047 0.000 1.040 164 T CB 1.289 70.166 68.868 0.015 0.000 0.962 164 T HN 1.911 nan 8.240 nan 0.000 0.506 165 G N 1.315 110.209 108.800 0.156 0.000 2.226 165 G HA2 0.268 4.228 3.960 0.000 0.000 0.257 165 G HA3 0.268 4.228 3.960 0.000 0.000 0.257 165 G C 0.339 175.281 174.900 0.070 0.000 1.732 165 G CA -0.406 44.760 45.100 0.110 0.000 0.914 165 G HN 0.473 nan 8.290 nan 0.000 0.742 166 I N -0.764 119.766 120.570 -0.067 0.000 2.236 166 I HA -0.186 3.984 4.170 0.000 0.000 0.249 166 I C 1.972 178.014 176.117 -0.125 0.000 1.102 166 I CA 1.810 62.970 61.300 -0.232 0.000 1.365 166 I CB -0.154 37.610 38.000 -0.393 0.000 1.051 166 I HN 0.517 nan 8.210 nan 0.000 0.420 167 E N 1.662 121.816 120.200 -0.077 0.000 2.012 167 E HA -0.236 4.114 4.350 0.000 0.000 0.197 167 E C 2.407 178.984 176.600 -0.038 0.000 1.007 167 E CA 1.982 58.348 56.400 -0.056 0.000 0.816 167 E CB -0.307 29.370 29.700 -0.037 0.000 0.762 167 E HN 0.645 nan 8.360 nan 0.000 0.451 168 A N 1.709 124.522 122.820 -0.012 0.000 1.858 168 A HA -0.201 4.119 4.320 0.000 0.000 0.216 168 A C 1.875 179.464 177.584 0.009 0.000 1.190 168 A CA 1.974 54.011 52.037 -0.001 0.000 0.617 168 A CB -0.623 18.384 19.000 0.011 0.000 0.827 168 A HN 0.176 nan 8.150 nan 0.000 0.443 169 D N 0.158 120.591 120.400 0.054 0.000 2.158 169 D HA -0.171 4.469 4.640 0.000 0.000 0.197 169 D C 1.813 178.135 176.300 0.037 0.000 0.995 169 D CA 1.369 55.434 54.000 0.110 0.000 0.846 169 D CB -0.400 40.593 40.800 0.322 0.000 0.941 169 D HN 0.554 nan 8.370 nan 0.000 0.456 170 I N 0.943 121.490 120.570 -0.038 0.000 2.252 170 I HA -0.211 3.959 4.170 0.000 0.000 0.245 170 I C 2.485 178.522 176.117 -0.134 0.000 1.102 170 I CA 0.852 62.086 61.300 -0.110 0.000 1.385 170 I CB -0.182 37.735 38.000 -0.139 0.000 1.064 170 I HN -0.074 nan 8.210 nan 0.000 0.414 171 A N 0.946 123.713 122.820 -0.088 0.000 1.933 171 A HA -0.194 4.126 4.320 0.000 0.000 0.218 171 A C 2.382 179.922 177.584 -0.073 0.000 1.175 171 A CA 1.354 53.343 52.037 -0.080 0.000 0.628 171 A CB -0.514 18.458 19.000 -0.046 0.000 0.814 171 A HN 0.309 nan 8.150 nan 0.000 0.444 172 R N -0.645 119.826 120.500 -0.049 0.000 2.080 172 R HA -0.107 4.233 4.340 0.000 0.000 0.236 172 R C 2.084 178.351 176.300 -0.056 0.000 1.137 172 R CA 1.629 57.707 56.100 -0.036 0.000 0.943 172 R CB -0.756 29.538 30.300 -0.010 0.000 0.846 172 R HN 0.390 nan 8.270 nan 0.000 0.431 173 V N 1.705 121.574 119.914 -0.076 0.000 2.295 173 V HA -0.281 3.839 4.120 0.000 0.000 0.246 173 V C 2.207 178.195 176.094 -0.177 0.000 1.049 173 V CA 1.827 64.065 62.300 -0.103 0.000 1.024 173 V CB -0.487 31.272 31.823 -0.108 0.000 0.648 173 V HN 0.327 nan 8.190 nan 0.000 0.447 174 K N 0.350 120.563 120.400 -0.313 0.000 2.044 174 K HA -0.216 4.104 4.320 0.000 0.000 0.210 174 K C 2.342 178.896 176.600 -0.077 0.000 1.049 174 K CA 1.706 57.784 56.287 -0.349 0.000 0.927 174 K CB -0.559 31.731 32.500 -0.350 0.000 0.713 174 K HN 0.477 nan 8.250 nan 0.000 0.443 175 A N 1.474 124.255 122.820 -0.065 0.000 1.883 175 A HA -0.189 4.131 4.320 0.000 0.000 0.217 175 A C 2.166 179.737 177.584 -0.021 0.000 1.186 175 A CA 1.518 53.540 52.037 -0.024 0.000 0.624 175 A CB -0.683 18.303 19.000 -0.024 0.000 0.822 175 A HN 0.211 nan 8.150 nan 0.000 0.444 176 I N -1.144 119.406 120.570 -0.033 0.000 2.179 176 I HA -0.257 3.913 4.170 0.000 0.000 0.242 176 I C 2.692 178.783 176.117 -0.043 0.000 1.088 176 I CA 1.809 63.092 61.300 -0.030 0.000 1.357 176 I CB -0.278 37.706 38.000 -0.027 0.000 1.051 176 I HN 0.314 nan 8.210 nan 0.000 0.409 177 R N 1.416 121.885 120.500 -0.051 0.000 2.081 177 R HA -0.214 4.126 4.340 0.000 0.000 0.235 177 R C 2.048 178.270 176.300 -0.129 0.000 1.131 177 R CA 1.759 57.785 56.100 -0.123 0.000 0.960 177 R CB -0.543 29.717 30.300 -0.066 0.000 0.856 177 R HN 0.371 nan 8.270 nan 0.000 0.436 178 E N -0.880 119.305 120.200 -0.026 0.000 2.118 178 E HA -0.172 4.178 4.350 0.000 0.000 0.195 178 E C 1.576 178.170 176.600 -0.009 0.000 0.992 178 E CA 1.298 57.702 56.400 0.006 0.000 0.804 178 E CB -0.121 29.606 29.700 0.045 0.000 0.741 178 E HN 0.500 nan 8.360 nan 0.000 0.458 179 A N 0.131 122.941 122.820 -0.017 0.000 1.935 179 A HA -0.056 4.264 4.320 0.000 0.000 0.214 179 A C 2.142 179.718 177.584 -0.013 0.000 1.178 179 A CA 1.236 53.267 52.037 -0.009 0.000 0.640 179 A CB -0.027 18.969 19.000 -0.007 0.000 0.825 179 A HN 0.284 nan 8.150 nan 0.000 0.447 180 V N -4.162 115.733 119.914 -0.033 0.000 3.643 180 V HA 0.564 4.684 4.120 0.000 0.000 0.280 180 V C 1.013 177.086 176.094 -0.035 0.000 1.351 180 V CA 0.360 62.646 62.300 -0.024 0.000 1.073 180 V CB -1.043 30.771 31.823 -0.016 0.000 0.863 180 V HN 1.645 nan 8.190 nan 0.000 0.436 181 G N 0.552 109.301 108.800 -0.085 0.000 2.796 181 G HA2 -0.231 3.729 3.960 0.000 0.000 0.571 181 G HA3 -0.231 3.729 3.960 0.000 0.000 0.571 181 G C -0.383 174.410 174.900 -0.177 0.000 1.370 181 G CA 0.055 45.110 45.100 -0.076 0.000 0.856 181 G HN 0.316 nan 8.290 nan 0.000 0.538 182 F N 0.273 120.239 119.950 0.026 0.000 2.797 182 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 182 F C 2.055 177.871 175.800 0.026 0.000 1.130 182 F CA 0.886 58.901 58.000 0.025 0.000 1.387 182 F CB 0.351 39.356 39.000 0.008 0.000 1.107 182 F HN 0.386 nan 8.300 nan 0.000 0.577 183 D N -0.074 120.413 120.400 0.144 0.000 2.317 183 D HA -0.013 4.627 4.640 0.000 0.000 0.211 183 D C 0.628 176.972 176.300 0.073 0.000 0.966 183 D CA 0.821 54.881 54.000 0.100 0.000 0.876 183 D CB 0.301 41.145 40.800 0.073 0.000 0.927 183 D HN -0.020 nan 8.370 nan 0.000 0.519 184 I N 1.407 122.009 120.570 0.053 0.000 2.353 184 I HA 0.158 4.328 4.170 0.000 0.000 0.293 184 I C 0.518 176.665 176.117 0.049 0.000 0.992 184 I CA -0.720 60.607 61.300 0.046 0.000 1.268 184 I CB 1.151 39.169 38.000 0.029 0.000 1.387 184 I HN -0.226 nan 8.210 nan 0.000 0.478 185 K N 6.666 127.102 120.400 0.061 0.000 2.276 185 K HA 0.530 4.850 4.320 0.000 0.000 0.283 185 K C -0.854 175.779 176.600 0.054 0.000 1.044 185 K CA -0.480 55.845 56.287 0.063 0.000 0.944 185 K CB 1.220 33.760 32.500 0.066 0.000 1.012 185 K HN 0.424 nan 8.250 nan 0.000 0.472 186 L N 4.656 125.910 121.223 0.052 0.000 2.325 186 L HA 0.454 4.794 4.340 0.000 0.000 0.281 186 L C -0.059 176.843 176.870 0.052 0.000 1.004 186 L CA -0.868 53.998 54.840 0.044 0.000 0.823 186 L CB 1.383 43.461 42.059 0.031 0.000 1.236 186 L HN 0.563 nan 8.230 nan 0.000 0.415 187 R N 4.002 124.529 120.500 0.046 0.000 2.494 187 R HA 0.778 5.118 4.340 0.000 0.000 0.305 187 R C -1.345 174.977 176.300 0.036 0.000 0.959 187 R CA -0.836 55.291 56.100 0.045 0.000 0.864 187 R CB 1.561 31.886 30.300 0.041 0.000 1.159 187 R HN 0.468 nan 8.270 nan 0.000 0.446 188 L N 1.675 122.921 121.223 0.039 0.000 2.360 188 L HA 0.458 4.798 4.340 0.000 0.000 0.271 188 L C -0.415 176.439 176.870 -0.026 0.000 1.057 188 L CA -0.866 53.986 54.840 0.021 0.000 0.803 188 L CB 1.389 43.489 42.059 0.067 0.000 1.207 188 L HN 0.685 nan 8.230 nan 0.000 0.445 189 D N 0.704 121.059 120.400 -0.075 0.000 2.575 189 D HA 0.415 5.055 4.640 0.000 0.000 0.250 189 D C 0.044 176.199 176.300 -0.242 0.000 1.279 189 D CA -0.386 53.540 54.000 -0.123 0.000 0.925 189 D CB 2.167 42.930 40.800 -0.062 0.000 1.261 189 D HN 0.561 nan 8.370 nan 0.000 0.567 190 A N 3.481 126.058 122.820 -0.405 0.000 2.238 190 A HA 0.135 4.455 4.320 0.000 0.000 0.210 190 A C 0.830 178.146 177.584 -0.446 0.000 1.179 190 A CA 0.031 51.678 52.037 -0.649 0.000 0.827 190 A CB -0.626 17.582 19.000 -1.320 0.000 0.856 190 A HN 0.778 nan 8.150 nan 0.000 0.488 191 N N 0.050 118.578 118.700 -0.286 0.000 2.699 191 N HA -0.271 4.469 4.740 0.000 0.000 0.256 191 N C -0.022 175.364 175.510 -0.207 0.000 0.993 191 N CA 0.778 53.705 53.050 -0.205 0.000 0.759 191 N CB -1.183 37.178 38.487 -0.210 0.000 0.906 191 N HN 0.682 nan 8.380 nan 0.000 0.541 192 Q N -4.422 115.257 119.800 -0.201 0.000 2.362 192 Q HA -0.346 3.994 4.340 0.000 0.000 0.220 192 Q C 1.314 177.222 176.000 -0.154 0.000 0.713 192 Q CA 0.995 56.713 55.803 -0.143 0.000 1.345 192 Q CB -1.630 27.059 28.738 -0.083 0.000 1.570 192 Q HN 0.697 nan 8.270 nan 0.000 0.701 193 A N -0.249 122.402 122.820 -0.281 0.000 2.019 193 A HA -0.096 4.224 4.320 0.000 0.000 0.219 193 A C 0.496 178.085 177.584 0.007 0.000 1.164 193 A CA 0.997 52.903 52.037 -0.217 0.000 0.644 193 A CB -0.088 18.704 19.000 -0.345 0.000 0.805 193 A HN 0.421 nan 8.150 nan 0.000 0.449 194 W N 0.071 121.364 121.300 -0.012 0.000 2.509 194 W HA 0.502 5.162 4.660 -0.000 0.000 0.351 194 W C 0.519 177.042 176.519 0.008 0.000 1.107 194 W CA -0.587 56.757 57.345 -0.002 0.000 1.264 194 W CB -0.147 29.316 29.460 0.005 0.000 1.312 194 W HN 0.166 nan 8.180 nan 0.000 0.608 195 T N -1.559 113.148 114.554 0.255 0.000 2.849 195 T HA 0.217 4.567 4.350 0.000 0.000 0.284 195 T C -1.797 173.010 174.700 0.179 0.000 1.004 195 T CA -1.346 60.842 62.100 0.146 0.000 1.021 195 T CB 1.616 70.533 68.868 0.081 0.000 1.013 195 T HN 0.003 nan 8.240 nan 0.000 0.527 196 P HA -0.056 nan 4.420 nan 0.000 0.215 196 P C 1.430 178.916 177.300 0.309 0.000 1.153 196 P CA 1.260 64.511 63.100 0.251 0.000 0.853 196 P CB 0.091 31.904 31.700 0.189 0.000 0.788 197 K N -0.942 119.582 120.400 0.207 0.000 2.103 197 K HA -0.105 4.215 4.320 0.000 0.000 0.204 197 K C 1.582 178.222 176.600 0.068 0.000 1.052 197 K CA 1.217 57.617 56.287 0.189 0.000 0.945 197 K CB -0.452 32.108 32.500 0.100 0.000 0.722 197 K HN 0.081 nan 8.250 nan 0.000 0.443 198 D N 0.691 121.105 120.400 0.023 0.000 2.178 198 D HA -0.070 4.570 4.640 0.000 0.000 0.202 198 D C 1.718 177.886 176.300 -0.221 0.000 0.974 198 D CA 0.864 54.797 54.000 -0.113 0.000 0.841 198 D CB -0.014 40.718 40.800 -0.115 0.000 0.953 198 D HN 0.165 nan 8.370 nan 0.000 0.478 199 A N 0.311 123.131 122.820 0.000 0.000 1.858 199 A HA -0.148 4.172 4.320 0.000 0.000 0.216 199 A C 2.482 180.057 177.584 -0.015 0.000 1.190 199 A CA 1.349 53.449 52.037 0.105 0.000 0.617 199 A CB -0.829 18.377 19.000 0.344 0.000 0.827 199 A HN 0.139 nan 8.150 nan 0.000 0.443 200 V N 0.395 120.318 119.914 0.014 0.000 2.332 200 V HA -0.288 3.832 4.120 0.000 0.000 0.248 200 V C 2.554 178.606 176.094 -0.071 0.000 1.055 200 V CA 2.431 64.710 62.300 -0.034 0.000 1.038 200 V CB -0.696 31.097 31.823 -0.050 0.000 0.651 200 V HN 0.669 nan 8.190 nan 0.000 0.450 201 K N 0.159 120.502 120.400 -0.094 0.000 2.026 201 K HA -0.201 4.119 4.320 0.000 0.000 0.208 201 K C 2.230 178.723 176.600 -0.178 0.000 1.048 201 K CA 1.681 57.897 56.287 -0.120 0.000 0.929 201 K CB -0.342 32.082 32.500 -0.127 0.000 0.713 201 K HN 0.426 nan 8.250 nan 0.000 0.439 202 A N 1.356 123.982 122.820 -0.324 0.000 1.877 202 A HA -0.137 4.183 4.320 0.000 0.000 0.216 202 A C 2.112 179.573 177.584 -0.205 0.000 1.186 202 A CA 1.519 53.316 52.037 -0.401 0.000 0.620 202 A CB -0.595 17.846 19.000 -0.931 0.000 0.822 202 A HN 0.349 nan 8.150 nan 0.000 0.443 203 I N -0.438 120.055 120.570 -0.129 0.000 2.208 203 I HA -0.337 3.833 4.170 0.000 0.000 0.245 203 I C 2.781 178.900 176.117 0.003 0.000 1.097 203 I CA 1.678 62.975 61.300 -0.005 0.000 1.363 203 I CB -0.467 37.557 38.000 0.040 0.000 1.051 203 I HN 0.451 nan 8.210 nan 0.000 0.413 204 Q N 0.475 120.262 119.800 -0.021 0.000 2.167 204 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 204 Q C 2.399 178.409 176.000 0.016 0.000 0.970 204 Q CA 1.467 57.269 55.803 -0.002 0.000 0.855 204 Q CB -0.247 28.479 28.738 -0.019 0.000 0.911 204 Q HN 0.578 nan 8.270 nan 0.000 0.438 205 A N 0.249 123.062 122.820 -0.011 0.000 2.067 205 A HA -0.096 4.224 4.320 0.000 0.000 0.219 205 A C 1.494 179.127 177.584 0.081 0.000 1.158 205 A CA 0.974 53.016 52.037 0.008 0.000 0.661 205 A CB 0.057 19.024 19.000 -0.055 0.000 0.801 205 A HN 0.209 nan 8.150 nan 0.000 0.452 206 L N -1.101 120.175 121.223 0.089 0.000 2.700 206 L HA 0.338 4.678 4.340 0.000 0.000 0.234 206 L C 2.276 179.325 176.870 0.299 0.000 1.156 206 L CA 0.573 55.543 54.840 0.217 0.000 0.946 206 L CB -0.556 41.549 42.059 0.075 0.000 1.216 206 L HN 0.315 nan 8.230 nan 0.000 0.493 207 A N -0.559 122.370 122.820 0.181 0.000 1.986 207 A HA -0.200 4.120 4.320 0.000 0.000 0.220 207 A C 1.638 179.292 177.584 0.115 0.000 1.171 207 A CA 1.909 54.020 52.037 0.123 0.000 0.640 207 A CB -0.275 18.766 19.000 0.068 0.000 0.811 207 A HN 0.382 nan 8.150 nan 0.000 0.451 208 D N -2.260 118.207 120.400 0.111 0.000 2.328 208 D HA 0.111 4.751 4.640 0.000 0.000 0.221 208 D C 0.113 176.316 176.300 -0.162 0.000 1.072 208 D CA 0.342 54.304 54.000 -0.063 0.000 0.850 208 D CB -0.047 40.649 40.800 -0.174 0.000 0.922 208 D HN 0.660 nan 8.370 nan 0.000 0.516 209 Y N 0.465 120.872 120.300 0.178 0.000 2.458 209 Y HA 0.110 4.660 4.550 0.000 0.000 0.256 209 Y C 0.747 176.776 175.900 0.214 0.000 1.159 209 Y CA -0.262 57.957 58.100 0.197 0.000 1.261 209 Y CB 0.321 38.820 38.460 0.066 0.000 1.119 209 Y HN -0.120 nan 8.280 nan 0.000 0.524 210 Q N 1.463 121.442 119.800 0.300 0.000 2.459 210 Q HA -0.181 4.159 4.340 0.000 0.000 0.322 210 Q C -1.151 174.954 176.000 0.176 0.000 1.427 210 Q CA -0.262 55.685 55.803 0.239 0.000 0.861 210 Q CB -0.990 27.961 28.738 0.356 0.000 1.137 210 Q HN 0.250 nan 8.270 nan 0.000 0.394 211 I N 1.963 122.626 120.570 0.154 0.000 2.452 211 I HA -0.029 4.141 4.170 0.000 0.000 0.287 211 I C 1.671 177.845 176.117 0.096 0.000 1.079 211 I CA 0.685 62.057 61.300 0.119 0.000 1.387 211 I CB 0.915 38.986 38.000 0.118 0.000 1.404 211 I HN 0.543 nan 8.210 nan 0.000 0.522 212 E N 6.415 126.665 120.200 0.082 0.000 2.047 212 E HA -0.120 4.230 4.350 0.000 0.000 0.191 212 E C -0.266 176.370 176.600 0.061 0.000 0.987 212 E CA 1.162 57.603 56.400 0.069 0.000 0.799 212 E CB 0.407 30.145 29.700 0.062 0.000 0.752 212 E HN 0.597 nan 8.360 nan 0.000 0.449 213 L N -3.553 117.707 121.223 0.061 0.000 2.775 213 L HA 0.493 4.833 4.340 0.000 0.000 0.263 213 L C -1.394 175.511 176.870 0.059 0.000 1.017 213 L CA -1.084 53.789 54.840 0.055 0.000 0.891 213 L CB 1.839 43.924 42.059 0.044 0.000 1.482 213 L HN -0.316 nan 8.230 nan 0.000 0.410 214 V N 0.752 120.702 119.914 0.059 0.000 2.444 214 V HA 0.529 4.649 4.120 0.000 0.000 0.294 214 V C -0.397 175.712 176.094 0.024 0.000 1.022 214 V CA -0.295 62.040 62.300 0.058 0.000 0.850 214 V CB 1.416 33.309 31.823 0.117 0.000 0.992 214 V HN 0.880 nan 8.190 nan 0.000 0.426 215 E N 3.228 123.421 120.200 -0.013 0.000 2.227 215 E HA 0.345 4.695 4.350 0.000 0.000 0.282 215 E C -0.151 176.409 176.600 -0.065 0.000 1.015 215 E CA -0.678 55.708 56.400 -0.024 0.000 0.823 215 E CB 0.804 30.492 29.700 -0.021 0.000 1.081 215 E HN 0.630 nan 8.360 nan 0.000 0.396 216 Q N 3.819 123.598 119.800 -0.034 0.000 2.410 216 Q HA -0.169 4.171 4.340 0.000 0.000 0.369 216 Q C -1.994 173.940 176.000 -0.109 0.000 1.342 216 Q CA 0.589 56.366 55.803 -0.045 0.000 1.133 216 Q CB -0.184 28.532 28.738 -0.036 0.000 1.288 216 Q HN 0.476 nan 8.270 nan 0.000 0.320 217 P HA -0.081 nan 4.420 nan 0.000 0.221 217 P C 0.449 177.732 177.300 -0.028 0.000 1.150 217 P CA 1.479 64.529 63.100 -0.083 0.000 0.800 217 P CB 0.148 31.939 31.700 0.151 0.000 0.787 218 V N -4.657 115.266 119.914 0.016 0.000 3.181 218 V HA 0.546 4.666 4.120 0.000 0.000 0.314 218 V C -0.002 176.092 176.094 -0.001 0.000 1.173 218 V CA -1.654 60.667 62.300 0.035 0.000 1.052 218 V CB 1.252 33.123 31.823 0.080 0.000 1.123 218 V HN -0.341 nan 8.190 nan 0.000 0.454 219 K N 1.267 121.669 120.400 0.004 0.000 2.527 219 K HA 0.044 4.364 4.320 0.000 0.000 0.278 219 K C 1.314 177.909 176.600 -0.009 0.000 0.981 219 K CA 0.560 56.842 56.287 -0.009 0.000 1.009 219 K CB 0.276 32.772 32.500 -0.008 0.000 0.895 219 K HN 0.844 nan 8.250 nan 0.000 0.493 220 R N 2.900 123.391 120.500 -0.014 0.000 2.113 220 R HA -0.209 4.131 4.340 0.000 0.000 0.244 220 R C 1.242 177.516 176.300 -0.043 0.000 1.142 220 R CA 1.662 57.749 56.100 -0.020 0.000 0.953 220 R CB 0.153 30.436 30.300 -0.028 0.000 0.860 220 R HN 0.407 nan 8.270 nan 0.000 0.438 221 R N 0.253 120.723 120.500 -0.050 0.000 2.240 221 R HA -0.019 4.321 4.340 0.000 0.000 0.203 221 R C 0.354 176.634 176.300 -0.033 0.000 1.011 221 R CA 0.363 56.429 56.100 -0.056 0.000 1.007 221 R CB -0.442 29.820 30.300 -0.063 0.000 0.911 221 R HN 0.206 nan 8.270 nan 0.000 0.468 222 D N 1.772 122.161 120.400 -0.017 0.000 2.671 222 D HA 0.035 4.675 4.640 0.000 0.000 0.228 222 D C 1.235 177.540 176.300 0.008 0.000 1.102 222 D CA -0.004 53.993 54.000 -0.005 0.000 1.044 222 D CB -0.142 40.660 40.800 0.004 0.000 1.113 222 D HN 0.061 nan 8.370 nan 0.000 0.480 223 L N 0.809 122.032 121.223 0.001 0.000 2.131 223 L HA -0.120 4.220 4.340 0.000 0.000 0.210 223 L C 2.050 178.937 176.870 0.028 0.000 1.092 223 L CA 0.927 55.774 54.840 0.012 0.000 0.759 223 L CB -0.161 41.899 42.059 0.002 0.000 0.903 223 L HN 0.327 nan 8.230 nan 0.000 0.435 224 E N 0.117 120.330 120.200 0.022 0.000 2.072 224 E HA -0.124 4.226 4.350 0.000 0.000 0.190 224 E C 2.245 178.883 176.600 0.064 0.000 0.982 224 E CA 0.993 57.413 56.400 0.033 0.000 0.803 224 E CB -0.199 29.505 29.700 0.006 0.000 0.755 224 E HN 0.534 nan 8.360 nan 0.000 0.453 225 G N 1.393 110.222 108.800 0.049 0.000 2.422 225 G HA2 -0.210 3.751 3.960 0.000 0.000 0.218 225 G HA3 -0.210 3.751 3.960 0.000 0.000 0.218 225 G C 1.547 176.541 174.900 0.157 0.000 1.140 225 G CA 0.269 45.421 45.100 0.086 0.000 0.775 225 G HN 0.107 nan 8.290 nan 0.000 0.545 226 L N 0.775 122.061 121.223 0.104 0.000 2.044 226 L HA 0.171 4.511 4.340 0.000 0.000 0.205 226 L C 2.593 179.523 176.870 0.101 0.000 1.075 226 L CA 2.258 57.155 54.840 0.095 0.000 0.747 226 L CB -0.607 41.487 42.059 0.058 0.000 0.903 226 L HN 0.224 nan 8.230 nan 0.000 0.435 227 K N -1.812 118.645 120.400 0.095 0.000 2.097 227 K HA -0.275 4.045 4.320 0.000 0.000 0.206 227 K C 2.274 178.943 176.600 0.114 0.000 1.049 227 K CA 1.680 58.018 56.287 0.085 0.000 0.933 227 K CB -0.451 32.092 32.500 0.072 0.000 0.717 227 K HN 0.423 nan 8.250 nan 0.000 0.442 228 Y N 1.189 121.502 120.300 0.023 0.000 2.097 228 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 228 Y C 1.829 177.747 175.900 0.030 0.000 1.152 228 Y CA 1.744 59.858 58.100 0.023 0.000 1.136 228 Y CB -0.513 37.960 38.460 0.023 0.000 0.975 228 Y HN -0.152 nan 8.280 nan 0.000 0.498 229 V N -0.203 119.730 119.914 0.032 0.000 2.287 229 V HA -0.374 3.746 4.120 0.000 0.000 0.248 229 V C 2.313 178.363 176.094 -0.074 0.000 1.053 229 V CA 2.557 64.823 62.300 -0.057 0.000 1.027 229 V CB -1.331 30.543 31.823 0.085 0.000 0.646 229 V HN 0.513 nan 8.190 nan 0.000 0.447 230 T N 0.639 115.186 114.554 -0.012 0.000 2.720 230 T HA -0.167 4.183 4.350 0.000 0.000 0.268 230 T C 1.802 176.481 174.700 -0.035 0.000 1.037 230 T CA 1.941 64.036 62.100 -0.008 0.000 1.144 230 T CB -0.343 68.535 68.868 0.016 0.000 0.864 230 T HN 0.716 nan 8.240 nan 0.000 0.444 231 S N 0.187 115.854 115.700 -0.055 0.000 2.631 231 S HA 0.156 4.626 4.470 0.000 0.000 0.217 231 S C 1.543 176.074 174.600 -0.115 0.000 0.958 231 S CA -0.147 58.017 58.200 -0.059 0.000 0.920 231 S CB 0.060 63.246 63.200 -0.023 0.000 0.776 231 S HN 0.232 nan 8.310 nan 0.000 0.517 232 Q N 0.870 120.555 119.800 -0.192 0.000 2.280 232 Q HA 0.314 4.654 4.340 0.000 0.000 0.228 232 Q C 0.404 176.321 176.000 -0.139 0.000 0.857 232 Q CA 0.304 55.966 55.803 -0.236 0.000 0.939 232 Q CB 1.454 29.894 28.738 -0.496 0.000 1.114 232 Q HN 0.664 nan 8.270 nan 0.000 0.514 233 V N -2.089 117.770 119.914 -0.092 0.000 2.876 233 V HA 0.460 4.580 4.120 0.000 0.000 0.312 233 V C 0.617 176.699 176.094 -0.021 0.000 1.085 233 V CA -0.912 61.361 62.300 -0.046 0.000 0.945 233 V CB 2.002 33.808 31.823 -0.027 0.000 1.017 233 V HN 0.005 nan 8.190 nan 0.000 0.428 234 N N 1.264 119.960 118.700 -0.007 0.000 2.459 234 N HA -0.048 4.692 4.740 0.000 0.000 0.181 234 N C 0.579 176.098 175.510 0.015 0.000 1.046 234 N CA 0.774 53.825 53.050 0.003 0.000 0.904 234 N CB 0.201 38.692 38.487 0.006 0.000 0.964 234 N HN 0.876 nan 8.380 nan 0.000 0.444 235 T N 1.050 115.618 114.554 0.023 0.000 2.930 235 T HA 0.025 4.375 4.350 0.000 0.000 0.306 235 T C 0.027 174.747 174.700 0.034 0.000 1.045 235 T CA 0.184 62.306 62.100 0.037 0.000 1.134 235 T CB 1.068 69.968 68.868 0.053 0.000 0.961 235 T HN 0.027 nan 8.240 nan 0.000 0.545 236 T N 4.955 119.531 114.554 0.038 0.000 2.888 236 T HA 0.197 4.547 4.350 0.000 0.000 0.301 236 T C 0.295 175.018 174.700 0.039 0.000 1.001 236 T CA -0.251 61.870 62.100 0.034 0.000 1.147 236 T CB -0.042 68.847 68.868 0.034 0.000 0.931 236 T HN 0.271 nan 8.240 nan 0.000 0.541 237 I N 3.934 124.524 120.570 0.034 0.000 2.404 237 I HA 0.424 4.594 4.170 0.000 0.000 0.293 237 I C 0.046 176.183 176.117 0.032 0.000 0.992 237 I CA -0.758 60.565 61.300 0.038 0.000 1.149 237 I CB 1.516 39.540 38.000 0.039 0.000 1.315 237 I HN 0.636 nan 8.210 nan 0.000 0.446 238 M N 5.136 124.753 119.600 0.030 0.000 2.456 238 M HA 0.728 5.208 4.480 0.000 0.000 0.324 238 M C -0.878 175.438 176.300 0.026 0.000 1.124 238 M CA -0.537 54.778 55.300 0.026 0.000 0.959 238 M CB 2.127 34.741 32.600 0.024 0.000 1.692 238 M HN 0.688 nan 8.290 nan 0.000 0.444 239 A N 2.881 125.720 122.820 0.032 0.000 2.306 239 A HA 0.488 4.808 4.320 0.000 0.000 0.314 239 A C -0.583 177.031 177.584 0.050 0.000 1.164 239 A CA -0.420 51.641 52.037 0.040 0.000 0.822 239 A CB 0.936 19.962 19.000 0.044 0.000 1.130 239 A HN 0.963 nan 8.150 nan 0.000 0.496 240 D N 0.411 120.847 120.400 0.061 0.000 3.054 240 D HA 0.038 4.678 4.640 0.000 0.000 0.209 240 D C 1.242 177.633 176.300 0.152 0.000 1.527 240 D CA 0.477 54.526 54.000 0.080 0.000 1.427 240 D CB -0.225 40.607 40.800 0.053 0.000 1.059 240 D HN 0.430 nan 8.370 nan 0.000 0.243 241 E N 0.141 120.438 120.200 0.163 0.000 2.267 241 E HA -0.021 4.329 4.350 0.000 0.000 0.197 241 E C 1.845 178.586 176.600 0.235 0.000 0.998 241 E CA 0.910 57.487 56.400 0.295 0.000 0.830 241 E CB -0.098 29.725 29.700 0.205 0.000 0.751 241 E HN 0.049 nan 8.360 nan 0.000 0.491 242 S N -0.690 115.080 115.700 0.117 0.000 2.515 242 S HA -0.023 4.447 4.470 0.000 0.000 0.231 242 S C 0.410 175.051 174.600 0.070 0.000 0.987 242 S CA 0.218 58.445 58.200 0.045 0.000 0.936 242 S CB 0.002 63.220 63.200 0.030 0.000 0.766 242 S HN 0.336 nan 8.310 nan 0.000 0.528 243 C N 1.413 120.822 119.300 0.182 0.000 2.455 243 C HA 0.552 5.012 4.460 0.000 0.000 0.321 243 C C 0.650 175.874 174.990 0.391 0.000 1.102 243 C CA -0.929 58.210 59.018 0.203 0.000 1.413 243 C CB -1.482 26.332 27.740 0.123 0.000 1.952 243 C HN 0.372 nan 8.230 nan 0.000 0.428 244 F N 2.335 122.321 119.950 0.061 0.000 2.243 244 F HA 0.206 4.733 4.527 0.000 0.000 0.287 244 F C 1.428 177.278 175.800 0.083 0.000 1.067 244 F CA 1.007 59.063 58.000 0.094 0.000 1.304 244 F CB -0.262 38.828 39.000 0.151 0.000 1.087 244 F HN 0.622 nan 8.300 nan 0.000 0.513 245 D N -1.669 118.902 120.400 0.286 0.000 2.689 245 D HA 0.479 5.119 4.640 0.000 0.000 0.255 245 D C 1.067 177.425 176.300 0.097 0.000 1.113 245 D CA -0.125 53.974 54.000 0.165 0.000 1.115 245 D CB 0.166 41.071 40.800 0.175 0.000 1.334 245 D HN 0.005 nan 8.370 nan 0.000 0.621 246 A N -0.683 122.171 122.820 0.057 0.000 1.940 246 A HA -0.237 4.083 4.320 0.000 0.000 0.219 246 A C 1.992 179.595 177.584 0.031 0.000 1.176 246 A CA 1.837 53.890 52.037 0.026 0.000 0.631 246 A CB -1.036 17.962 19.000 -0.003 0.000 0.814 246 A HN 0.603 nan 8.150 nan 0.000 0.446 247 Q N -0.504 119.321 119.800 0.041 0.000 2.124 247 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 247 Q C 1.386 177.403 176.000 0.028 0.000 0.977 247 Q CA 1.356 57.177 55.803 0.031 0.000 0.850 247 Q CB -0.189 28.569 28.738 0.034 0.000 0.901 247 Q HN 0.608 nan 8.270 nan 0.000 0.429 248 D N 0.525 120.950 120.400 0.043 0.000 2.117 248 D HA -0.106 4.534 4.640 0.000 0.000 0.198 248 D C 1.835 178.155 176.300 0.033 0.000 0.982 248 D CA 1.286 55.306 54.000 0.033 0.000 0.828 248 D CB -0.152 40.683 40.800 0.058 0.000 0.967 248 D HN 0.237 nan 8.370 nan 0.000 0.464 249 A N 1.003 123.848 122.820 0.041 0.000 1.908 249 A HA -0.161 4.159 4.320 0.000 0.000 0.218 249 A C 2.160 179.755 177.584 0.019 0.000 1.181 249 A CA 1.024 53.080 52.037 0.031 0.000 0.627 249 A CB -0.702 18.314 19.000 0.027 0.000 0.818 249 A HN 0.228 nan 8.150 nan 0.000 0.445 250 L N 0.177 121.410 121.223 0.015 0.000 2.083 250 L HA -0.141 4.199 4.340 0.000 0.000 0.209 250 L C 2.264 179.139 176.870 0.009 0.000 1.083 250 L CA 2.647 57.493 54.840 0.010 0.000 0.752 250 L CB -0.689 41.375 42.059 0.008 0.000 0.899 250 L HN 0.632 nan 8.230 nan 0.000 0.433 251 E N -0.684 119.521 120.200 0.009 0.000 2.077 251 E HA -0.223 4.127 4.350 0.000 0.000 0.193 251 E C 2.210 178.815 176.600 0.008 0.000 0.989 251 E CA 1.429 57.832 56.400 0.006 0.000 0.800 251 E CB -0.187 29.513 29.700 0.000 0.000 0.746 251 E HN 0.596 nan 8.360 nan 0.000 0.452 252 L N 0.733 121.963 121.223 0.012 0.000 2.056 252 L HA -0.145 4.195 4.340 0.000 0.000 0.207 252 L C 2.765 179.643 176.870 0.014 0.000 1.078 252 L CA 1.145 55.994 54.840 0.015 0.000 0.749 252 L CB -0.616 41.456 42.059 0.021 0.000 0.901 252 L HN 0.223 nan 8.230 nan 0.000 0.433 253 V N -2.430 117.492 119.914 0.012 0.000 2.358 253 V HA -0.230 3.890 4.120 0.000 0.000 0.246 253 V C 2.324 178.423 176.094 0.009 0.000 1.047 253 V CA 1.484 63.790 62.300 0.010 0.000 1.035 253 V CB -0.790 31.037 31.823 0.007 0.000 0.658 253 V HN 0.360 nan 8.190 nan 0.000 0.452 254 K N 0.713 121.118 120.400 0.008 0.000 2.097 254 K HA -0.092 4.228 4.320 0.000 0.000 0.206 254 K C 2.201 178.806 176.600 0.009 0.000 1.049 254 K CA 1.861 58.152 56.287 0.007 0.000 0.933 254 K CB -0.250 32.254 32.500 0.006 0.000 0.717 254 K HN 0.510 nan 8.250 nan 0.000 0.442 255 K N -0.552 119.855 120.400 0.010 0.000 2.400 255 K HA 0.062 4.382 4.320 0.000 0.000 0.194 255 K C 0.664 177.273 176.600 0.016 0.000 1.033 255 K CA 0.511 56.806 56.287 0.013 0.000 1.021 255 K CB 0.630 33.138 32.500 0.013 0.000 0.808 255 K HN 0.300 nan 8.250 nan 0.000 0.505 256 G N 2.141 110.950 108.800 0.015 0.000 2.273 256 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 256 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 256 G C 0.630 175.543 174.900 0.021 0.000 1.047 256 G CA 0.748 45.858 45.100 0.016 0.000 0.869 256 G HN 0.268 nan 8.290 nan 0.000 0.502 257 T N -1.506 113.061 114.554 0.023 0.000 2.821 257 T HA 0.227 4.577 4.350 0.000 0.000 0.267 257 T C 1.484 176.201 174.700 0.030 0.000 1.046 257 T CA 1.768 63.885 62.100 0.029 0.000 1.139 257 T CB -0.039 68.845 68.868 0.027 0.000 0.871 257 T HN 1.586 nan 8.240 nan 0.000 0.454 258 V N -1.804 118.126 119.914 0.025 0.000 3.165 258 V HA 0.556 4.676 4.120 0.000 0.000 0.309 258 V C -0.587 175.519 176.094 0.021 0.000 1.267 258 V CA -0.944 61.372 62.300 0.026 0.000 1.067 258 V CB 1.990 33.830 31.823 0.028 0.000 1.082 258 V HN -0.147 nan 8.190 nan 0.000 0.451 259 D N -0.229 120.184 120.400 0.021 0.000 2.380 259 D HA 0.293 4.933 4.640 0.000 0.000 0.212 259 D C 0.288 176.599 176.300 0.017 0.000 1.021 259 D CA 1.002 55.013 54.000 0.018 0.000 0.884 259 D CB 1.580 42.391 40.800 0.019 0.000 1.001 259 D HN 0.385 nan 8.370 nan 0.000 0.506 260 V N 1.002 120.928 119.914 0.020 0.000 3.114 260 V HA 0.441 4.561 4.120 0.000 0.000 0.308 260 V C -0.731 175.376 176.094 0.022 0.000 1.168 260 V CA -0.818 61.493 62.300 0.019 0.000 1.015 260 V CB 3.293 35.128 31.823 0.020 0.000 1.050 260 V HN -0.118 nan 8.190 nan 0.000 0.433 261 I N 2.614 123.197 120.570 0.020 0.000 2.466 261 I HA 0.377 4.547 4.170 0.000 0.000 0.289 261 I C -0.602 175.530 176.117 0.024 0.000 1.026 261 I CA -0.537 60.779 61.300 0.026 0.000 1.078 261 I CB 2.059 40.075 38.000 0.027 0.000 1.249 261 I HN 0.616 nan 8.210 nan 0.000 0.429 262 N N 7.929 126.648 118.700 0.030 0.000 2.430 262 N HA 0.358 5.098 4.740 0.000 0.000 0.265 262 N C -1.016 174.508 175.510 0.023 0.000 1.100 262 N CA -0.011 53.054 53.050 0.025 0.000 0.961 262 N CB 0.827 39.330 38.487 0.027 0.000 1.075 262 N HN 0.474 nan 8.380 nan 0.000 0.478 263 I N 3.041 123.618 120.570 0.010 0.000 2.359 263 I HA 0.281 4.451 4.170 0.000 0.000 0.294 263 I C 0.253 176.363 176.117 -0.012 0.000 0.987 263 I CA -0.540 60.761 61.300 0.002 0.000 1.225 263 I CB 1.182 39.179 38.000 -0.004 0.000 1.366 263 I HN 0.232 nan 8.210 nan 0.000 0.466 264 K N 6.076 126.461 120.400 -0.025 0.000 2.471 264 K HA 0.419 4.739 4.320 0.000 0.000 0.252 264 K C 0.465 177.037 176.600 -0.046 0.000 0.938 264 K CA -0.686 55.575 56.287 -0.043 0.000 0.796 264 K CB 2.591 35.051 32.500 -0.065 0.000 1.161 264 K HN 0.544 nan 8.250 nan 0.000 0.425 265 L N 1.866 123.068 121.223 -0.035 0.000 2.131 265 L HA -0.175 4.165 4.340 0.000 0.000 0.210 265 L C 1.783 178.633 176.870 -0.033 0.000 1.092 265 L CA 1.169 55.996 54.840 -0.021 0.000 0.759 265 L CB -0.244 41.809 42.059 -0.010 0.000 0.903 265 L HN 0.690 nan 8.230 nan 0.000 0.435 266 M N -0.654 118.911 119.600 -0.059 0.000 2.476 266 M HA -0.101 4.379 4.480 0.000 0.000 0.262 266 M C 1.920 178.131 176.300 -0.149 0.000 1.079 266 M CA 1.357 56.606 55.300 -0.086 0.000 1.104 266 M CB -0.736 31.813 32.600 -0.085 0.000 1.409 266 M HN 0.195 nan 8.290 nan 0.000 0.467 267 K N -0.367 119.927 120.400 -0.177 0.000 2.202 267 K HA 0.000 4.320 4.320 0.000 0.000 0.201 267 K C 1.911 178.427 176.600 -0.139 0.000 1.051 267 K CA 1.233 57.326 56.287 -0.323 0.000 0.977 267 K CB 0.223 32.488 32.500 -0.391 0.000 0.792 267 K HN 0.513 nan 8.250 nan 0.000 0.469 268 C N -1.255 118.021 119.300 -0.040 0.000 2.799 268 C HA 0.437 4.897 4.460 0.000 0.000 0.267 268 C C 1.327 176.353 174.990 0.060 0.000 1.257 268 C CA -0.057 58.987 59.018 0.042 0.000 1.702 268 C CB -0.460 27.301 27.740 0.035 0.000 1.934 268 C HN 0.571 nan 8.230 nan 0.000 0.594 269 G N -0.008 108.817 108.800 0.042 0.000 2.130 269 G HA2 0.414 4.374 3.960 0.000 0.000 0.216 269 G HA3 0.414 4.374 3.960 0.000 0.000 0.216 269 G C 0.631 175.639 174.900 0.181 0.000 0.999 269 G CA 0.227 45.389 45.100 0.103 0.000 0.686 269 G HN 2.523 nan 8.290 nan 0.000 0.515 270 G N -1.681 107.188 108.800 0.116 0.000 2.423 270 G HA2 0.174 4.134 3.960 0.000 0.000 0.684 270 G HA3 0.174 4.134 3.960 0.000 0.000 0.684 270 G C 0.714 175.670 174.900 0.093 0.000 1.309 270 G CA -0.130 45.060 45.100 0.150 0.000 0.950 270 G HN 0.863 nan 8.290 nan 0.000 0.587 271 I N -0.110 120.498 120.570 0.064 0.000 2.226 271 I HA -0.200 3.970 4.170 0.000 0.000 0.245 271 I C 2.412 178.509 176.117 -0.033 0.000 1.100 271 I CA 1.761 62.990 61.300 -0.118 0.000 1.374 271 I CB -0.280 37.391 38.000 -0.549 0.000 1.057 271 I HN 0.723 nan 8.210 nan 0.000 0.413 272 H N 0.764 119.886 119.070 0.087 0.000 2.319 272 H HA -0.260 4.296 4.556 0.000 0.000 0.297 272 H C 2.121 177.388 175.328 -0.103 0.000 1.097 272 H CA 2.293 58.368 56.048 0.045 0.000 1.285 272 H CB 0.274 29.998 29.762 -0.062 0.000 1.368 272 H HN 0.292 nan 8.280 nan 0.000 0.495 273 E N 0.385 120.501 120.200 -0.139 0.000 2.112 273 E HA -0.013 4.337 4.350 0.000 0.000 0.190 273 E C 2.290 178.833 176.600 -0.096 0.000 0.979 273 E CA 1.066 57.377 56.400 -0.147 0.000 0.814 273 E CB -0.280 29.384 29.700 -0.060 0.000 0.762 273 E HN 0.486 nan 8.360 nan 0.000 0.460 274 A N 0.618 123.400 122.820 -0.063 0.000 1.908 274 A HA -0.165 4.155 4.320 0.000 0.000 0.218 274 A C 2.234 179.777 177.584 -0.069 0.000 1.181 274 A CA 1.461 53.467 52.037 -0.052 0.000 0.627 274 A CB -0.818 18.154 19.000 -0.047 0.000 0.818 274 A HN 0.346 nan 8.150 nan 0.000 0.445 275 L N -0.681 120.485 121.223 -0.095 0.000 2.042 275 L HA -0.242 4.098 4.340 0.000 0.000 0.210 275 L C 2.610 179.425 176.870 -0.093 0.000 1.076 275 L CA 1.852 56.638 54.840 -0.091 0.000 0.749 275 L CB -0.413 41.589 42.059 -0.095 0.000 0.893 275 L HN 0.376 nan 8.230 nan 0.000 0.432 276 K N 0.121 120.443 120.400 -0.129 0.000 2.026 276 K HA -0.151 4.169 4.320 0.000 0.000 0.208 276 K C 2.071 178.634 176.600 -0.061 0.000 1.048 276 K CA 1.364 57.587 56.287 -0.107 0.000 0.929 276 K CB -0.250 32.170 32.500 -0.133 0.000 0.713 276 K HN 0.245 nan 8.250 nan 0.000 0.439 277 I N 1.481 122.023 120.570 -0.048 0.000 2.163 277 I HA -0.309 3.861 4.170 0.000 0.000 0.243 277 I C 2.277 178.381 176.117 -0.022 0.000 1.085 277 I CA 1.266 62.553 61.300 -0.021 0.000 1.347 277 I CB -0.377 37.619 38.000 -0.005 0.000 1.044 277 I HN 0.229 nan 8.210 nan 0.000 0.408 278 N N 0.528 119.209 118.700 -0.031 0.000 2.188 278 N HA -0.227 4.513 4.740 0.000 0.000 0.184 278 N C 1.854 177.343 175.510 -0.034 0.000 1.018 278 N CA 1.246 54.277 53.050 -0.031 0.000 0.858 278 N CB 0.011 38.476 38.487 -0.037 0.000 0.989 278 N HN 0.179 nan 8.380 nan 0.000 0.426 279 Q N 0.194 119.971 119.800 -0.038 0.000 2.050 279 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 279 Q C 1.958 177.942 176.000 -0.026 0.000 0.980 279 Q CA 1.520 57.302 55.803 -0.035 0.000 0.840 279 Q CB -0.191 28.524 28.738 -0.038 0.000 0.898 279 Q HN 0.476 nan 8.270 nan 0.000 0.424 280 I N -0.750 119.806 120.570 -0.023 0.000 2.127 280 I HA -0.387 3.783 4.170 0.000 0.000 0.241 280 I C 2.222 178.332 176.117 -0.011 0.000 1.075 280 I CA 0.969 62.260 61.300 -0.015 0.000 1.334 280 I CB -0.306 37.688 38.000 -0.011 0.000 1.040 280 I HN 0.337 nan 8.210 nan 0.000 0.405 281 C N 0.306 119.600 119.300 -0.011 0.000 2.432 281 C HA -0.190 4.270 4.460 0.000 0.000 0.277 281 C C 2.795 177.777 174.990 -0.013 0.000 1.249 281 C CA 1.190 60.203 59.018 -0.008 0.000 1.725 281 C CB -1.038 26.698 27.740 -0.007 0.000 2.028 281 C HN 0.540 nan 8.230 nan 0.000 0.477 282 E N 0.521 120.708 120.200 -0.021 0.000 2.058 282 E HA -0.234 4.117 4.350 0.000 0.000 0.194 282 E C 1.907 178.494 176.600 -0.021 0.000 0.997 282 E CA 1.941 58.325 56.400 -0.028 0.000 0.801 282 E CB -0.146 29.530 29.700 -0.040 0.000 0.746 282 E HN 0.584 nan 8.360 nan 0.000 0.450 283 T N 0.078 114.622 114.554 -0.017 0.000 2.833 283 T HA -0.083 4.267 4.350 0.000 0.000 0.269 283 T C 1.533 176.228 174.700 -0.008 0.000 1.054 283 T CA 1.194 63.286 62.100 -0.012 0.000 1.135 283 T CB -0.124 68.737 68.868 -0.011 0.000 0.869 283 T HN 0.309 nan 8.240 nan 0.000 0.466 284 A N 0.195 123.011 122.820 -0.007 0.000 2.307 284 A HA 0.556 4.876 4.320 0.000 0.000 0.218 284 A C 1.745 179.328 177.584 -0.002 0.000 1.228 284 A CA 0.554 52.590 52.037 -0.003 0.000 0.857 284 A CB -0.619 18.381 19.000 -0.000 0.000 0.897 284 A HN 0.663 nan 8.150 nan 0.000 0.495 285 G N -0.444 108.352 108.800 -0.006 0.000 2.176 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.252 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.252 285 G C -0.148 174.751 174.900 -0.003 0.000 1.024 285 G CA 0.308 45.405 45.100 -0.005 0.000 0.755 285 G HN 0.346 nan 8.290 nan 0.000 0.507 286 I N 1.044 121.612 120.570 -0.004 0.000 2.355 286 I HA 0.354 4.524 4.170 0.000 0.000 0.288 286 I C 0.646 176.760 176.117 -0.004 0.000 0.999 286 I CA -1.100 60.200 61.300 -0.000 0.000 1.163 286 I CB 1.070 39.072 38.000 0.003 0.000 1.316 286 I HN 0.191 nan 8.210 nan 0.000 0.454 287 E N 4.023 124.221 120.200 -0.002 0.000 2.374 287 E HA 0.341 4.691 4.350 0.000 0.000 0.260 287 E C -0.880 175.719 176.600 -0.001 0.000 1.101 287 E CA -0.263 56.133 56.400 -0.006 0.000 0.907 287 E CB 1.376 31.075 29.700 -0.001 0.000 1.014 287 E HN 0.522 nan 8.360 nan 0.000 0.427 288 C N 2.022 121.318 119.300 -0.005 0.000 2.561 288 C HA 0.535 4.995 4.460 0.000 0.000 0.319 288 C C -0.184 174.808 174.990 0.003 0.000 1.198 288 C CA -0.680 58.337 59.018 -0.000 0.000 1.665 288 C CB 0.848 28.584 27.740 -0.007 0.000 2.258 288 C HN 0.729 nan 8.230 nan 0.000 0.493 289 M N 3.139 122.744 119.600 0.008 0.000 2.383 289 M HA 0.655 5.135 4.480 0.000 0.000 0.325 289 M C -1.159 175.145 176.300 0.006 0.000 1.092 289 M CA -0.512 54.795 55.300 0.011 0.000 0.961 289 M CB 1.076 33.686 32.600 0.017 0.000 1.672 289 M HN 0.731 nan 8.290 nan 0.000 0.438 290 I N 4.489 125.061 120.570 0.003 0.000 2.342 290 I HA 0.662 4.832 4.170 0.000 0.000 0.291 290 I C 0.031 176.143 176.117 -0.008 0.000 1.010 290 I CA 0.421 61.719 61.300 -0.004 0.000 1.308 290 I CB 1.087 39.083 38.000 -0.006 0.000 1.400 290 I HN 0.777 nan 8.210 nan 0.000 0.488 291 G N 5.549 114.341 108.800 -0.014 0.000 3.175 291 G HA2 0.744 4.704 3.960 0.000 0.000 0.255 291 G HA3 0.744 4.704 3.960 0.000 0.000 0.255 291 G C -1.270 173.608 174.900 -0.036 0.000 1.352 291 G CA -0.108 44.980 45.100 -0.020 0.000 1.037 291 G HN 0.987 nan 8.290 nan 0.000 0.556 292 C N -2.358 116.917 119.300 -0.042 0.000 3.321 292 C HA 0.816 5.276 4.460 0.000 0.000 0.329 292 C C -0.632 174.333 174.990 -0.042 0.000 1.394 292 C CA -1.214 57.771 59.018 -0.056 0.000 1.291 292 C CB 0.895 28.581 27.740 -0.091 0.000 1.606 292 C HN 0.659 nan 8.230 nan 0.000 0.463 293 M N 1.782 121.353 119.600 -0.048 0.000 2.478 293 M HA 0.469 4.949 4.480 0.000 0.000 0.327 293 M C 1.230 177.499 176.300 -0.051 0.000 1.187 293 M CA -0.133 55.150 55.300 -0.028 0.000 1.022 293 M CB 1.316 33.889 32.600 -0.044 0.000 1.629 293 M HN 1.078 nan 8.290 nan 0.000 0.461 294 A N 1.491 124.298 122.820 -0.022 0.000 2.015 294 A HA -0.090 4.230 4.320 0.000 0.000 0.219 294 A C 1.566 179.110 177.584 -0.067 0.000 1.163 294 A CA 1.435 53.434 52.037 -0.064 0.000 0.646 294 A CB -0.420 18.597 19.000 0.027 0.000 0.806 294 A HN 0.874 nan 8.150 nan 0.000 0.448 295 E N 0.701 120.865 120.200 -0.059 0.000 2.478 295 E HA 0.012 4.362 4.350 0.000 0.000 0.198 295 E C 0.284 176.848 176.600 -0.060 0.000 1.046 295 E CA 0.268 56.631 56.400 -0.062 0.000 0.870 295 E CB 0.023 29.678 29.700 -0.074 0.000 0.818 295 E HN 0.720 nan 8.360 nan 0.000 0.527 296 E N 0.194 120.354 120.200 -0.067 0.000 2.349 296 E HA 0.241 4.591 4.350 0.000 0.000 0.262 296 E C 0.390 176.949 176.600 -0.067 0.000 1.088 296 E CA -0.024 56.338 56.400 -0.062 0.000 0.899 296 E CB 1.180 30.841 29.700 -0.065 0.000 1.044 296 E HN 0.120 nan 8.360 nan 0.000 0.420 297 T N -2.439 112.083 114.554 -0.053 0.000 2.644 297 T HA 0.168 4.518 4.350 0.000 0.000 0.253 297 T C 1.260 175.930 174.700 -0.049 0.000 0.910 297 T CA -0.294 61.774 62.100 -0.052 0.000 1.066 297 T CB 0.501 69.345 68.868 -0.039 0.000 1.484 297 T HN 0.312 nan 8.240 nan 0.000 0.560 298 T N 1.076 115.606 114.554 -0.041 0.000 2.699 298 T HA -0.062 4.288 4.350 0.000 0.000 0.268 298 T C 1.965 176.653 174.700 -0.019 0.000 1.036 298 T CA 1.770 63.851 62.100 -0.032 0.000 1.147 298 T CB -0.728 68.119 68.868 -0.036 0.000 0.862 298 T HN 0.488 nan 8.240 nan 0.000 0.446 299 I N 1.318 121.877 120.570 -0.020 0.000 2.113 299 I HA -0.116 4.054 4.170 0.000 0.000 0.238 299 I C 3.030 179.158 176.117 0.017 0.000 1.070 299 I CA 1.547 62.851 61.300 0.006 0.000 1.332 299 I CB -1.036 36.977 38.000 0.022 0.000 1.044 299 I HN 0.326 nan 8.210 nan 0.000 0.402 300 G N 1.449 110.250 108.800 0.002 0.000 2.446 300 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 300 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 300 G C 1.606 176.501 174.900 -0.009 0.000 1.168 300 G CA 0.572 45.670 45.100 -0.004 0.000 0.771 300 G HN 0.196 nan 8.290 nan 0.000 0.551 301 I N 1.442 121.996 120.570 -0.028 0.000 2.226 301 I HA -0.117 4.053 4.170 0.000 0.000 0.245 301 I C 2.895 179.016 176.117 0.005 0.000 1.100 301 I CA 1.519 62.796 61.300 -0.039 0.000 1.374 301 I CB -1.495 36.453 38.000 -0.086 0.000 1.057 301 I HN 0.123 nan 8.210 nan 0.000 0.413 302 T N 1.275 115.852 114.554 0.039 0.000 2.777 302 T HA -0.081 4.270 4.350 0.000 0.000 0.266 302 T C 2.065 176.887 174.700 0.204 0.000 1.040 302 T CA 1.435 63.606 62.100 0.118 0.000 1.141 302 T CB -0.233 68.712 68.868 0.128 0.000 0.868 302 T HN 0.442 nan 8.240 nan 0.000 0.444 303 A N 1.516 124.407 122.820 0.119 0.000 1.877 303 A HA 0.180 4.500 4.320 0.000 0.000 0.216 303 A C 2.661 180.296 177.584 0.084 0.000 1.186 303 A CA 1.779 53.874 52.037 0.096 0.000 0.620 303 A CB -1.142 17.882 19.000 0.039 0.000 0.822 303 A HN 0.495 nan 8.150 nan 0.000 0.443 304 A N -0.104 122.742 122.820 0.043 0.000 1.908 304 A HA 0.126 4.446 4.320 0.000 0.000 0.218 304 A C 2.498 180.099 177.584 0.029 0.000 1.181 304 A CA 2.192 54.239 52.037 0.017 0.000 0.627 304 A CB -1.006 17.989 19.000 -0.008 0.000 0.818 304 A HN 1.072 nan 8.150 nan 0.000 0.445 305 A N -1.381 121.460 122.820 0.035 0.000 1.902 305 A HA -0.186 4.134 4.320 0.000 0.000 0.217 305 A C 2.071 179.651 177.584 -0.007 0.000 1.181 305 A CA 1.523 53.559 52.037 -0.002 0.000 0.623 305 A CB -0.917 18.064 19.000 -0.031 0.000 0.818 305 A HN 0.685 nan 8.150 nan 0.000 0.443 306 H N -1.218 117.881 119.070 0.048 0.000 2.353 306 H HA -0.112 4.444 4.556 0.000 0.000 0.300 306 H C 2.129 177.502 175.328 0.075 0.000 1.090 306 H CA 1.865 57.975 56.048 0.103 0.000 1.327 306 H CB -0.193 29.633 29.762 0.108 0.000 1.383 306 H HN 0.449 nan 8.280 nan 0.000 0.508 307 L N 0.994 122.296 121.223 0.131 0.000 2.027 307 L HA -0.057 4.283 4.340 0.000 0.000 0.206 307 L C 2.573 179.467 176.870 0.040 0.000 1.074 307 L CA 1.876 56.745 54.840 0.048 0.000 0.745 307 L CB -0.828 41.222 42.059 -0.015 0.000 0.898 307 L HN 0.133 nan 8.230 nan 0.000 0.433 308 A N -0.344 122.493 122.820 0.028 0.000 1.902 308 A HA -0.084 4.236 4.320 0.000 0.000 0.217 308 A C 2.452 180.053 177.584 0.029 0.000 1.181 308 A CA 1.835 53.882 52.037 0.017 0.000 0.623 308 A CB -1.216 17.788 19.000 0.006 0.000 0.818 308 A HN 0.598 nan 8.150 nan 0.000 0.443 309 A N -0.233 122.596 122.820 0.015 0.000 1.933 309 A HA 0.189 4.509 4.320 0.000 0.000 0.218 309 A C 2.465 180.099 177.584 0.083 0.000 1.175 309 A CA 1.964 53.999 52.037 -0.002 0.000 0.628 309 A CB -0.906 18.015 19.000 -0.131 0.000 0.814 309 A HN 1.040 nan 8.150 nan 0.000 0.444 310 A N -1.456 121.439 122.820 0.126 0.000 1.969 310 A HA -0.009 4.311 4.320 0.000 0.000 0.218 310 A C 1.213 178.883 177.584 0.143 0.000 1.169 310 A CA 0.757 52.903 52.037 0.181 0.000 0.635 310 A CB -0.113 18.997 19.000 0.183 0.000 0.810 310 A HN 0.486 nan 8.150 nan 0.000 0.445 311 Q N -0.403 119.435 119.800 0.064 0.000 2.314 311 Q HA 0.204 4.544 4.340 0.000 0.000 0.259 311 Q C 0.431 176.354 176.000 -0.128 0.000 0.951 311 Q CA -0.239 55.545 55.803 -0.032 0.000 0.909 311 Q CB 1.799 30.516 28.738 -0.034 0.000 1.236 311 Q HN 0.578 nan 8.270 nan 0.000 0.444 312 K N 3.033 123.196 120.400 -0.395 0.000 2.063 312 K HA -0.217 4.103 4.320 0.000 0.000 0.208 312 K C 1.148 177.580 176.600 -0.281 0.000 1.048 312 K CA 1.755 57.637 56.287 -0.675 0.000 0.928 312 K CB 0.233 32.056 32.500 -1.128 0.000 0.713 312 K HN 0.386 nan 8.250 nan 0.000 0.442 313 N N 0.524 119.110 118.700 -0.191 0.000 2.512 313 N HA -0.031 4.709 4.740 0.000 0.000 0.183 313 N C -0.113 175.362 175.510 -0.059 0.000 1.073 313 N CA 0.397 53.384 53.050 -0.104 0.000 0.911 313 N CB 0.059 38.498 38.487 -0.081 0.000 0.964 313 N HN 0.181 nan 8.380 nan 0.000 0.447 314 I N 1.132 121.671 120.570 -0.052 0.000 2.256 314 I HA 0.048 4.218 4.170 0.000 0.000 0.294 314 I C 1.020 177.134 176.117 -0.006 0.000 1.127 314 I CA -0.160 61.128 61.300 -0.021 0.000 1.247 314 I CB 0.588 38.580 38.000 -0.013 0.000 1.460 314 I HN 0.160 nan 8.210 nan 0.000 0.511 315 T N 2.171 116.725 114.554 -0.001 0.000 3.065 315 T HA 0.225 4.575 4.350 0.000 0.000 0.252 315 T C 0.905 175.620 174.700 0.025 0.000 1.099 315 T CA 0.108 62.217 62.100 0.016 0.000 1.063 315 T CB 0.205 69.081 68.868 0.013 0.000 0.948 315 T HN 0.408 nan 8.240 nan 0.000 0.506 316 R N 0.071 120.585 120.500 0.022 0.000 2.837 316 R HA 0.818 5.158 4.340 0.000 0.000 0.271 316 R C -1.573 174.743 176.300 0.026 0.000 0.993 316 R CA -0.897 55.221 56.100 0.029 0.000 0.931 316 R CB 2.295 32.613 30.300 0.030 0.000 1.206 316 R HN 0.233 nan 8.270 nan 0.000 0.474 317 A N 0.820 123.661 122.820 0.034 0.000 2.488 317 A HA 0.387 4.707 4.320 0.000 0.000 0.298 317 A C -1.652 175.953 177.584 0.036 0.000 1.044 317 A CA -0.584 51.470 52.037 0.028 0.000 0.693 317 A CB 1.714 20.730 19.000 0.026 0.000 1.272 317 A HN 0.710 nan 8.150 nan 0.000 0.402 318 D N 2.468 122.876 120.400 0.013 0.000 2.607 318 D HA 0.394 5.034 4.640 0.000 0.000 0.318 318 D C -1.055 175.217 176.300 -0.048 0.000 1.212 318 D CA 0.055 54.056 54.000 0.002 0.000 0.861 318 D CB -0.036 40.766 40.800 0.003 0.000 1.064 318 D HN 0.340 nan 8.370 nan 0.000 0.500 319 L N 2.531 123.717 121.223 -0.062 0.000 2.603 319 L HA 0.354 4.694 4.340 0.000 0.000 0.242 319 L C 0.183 176.843 176.870 -0.350 0.000 1.169 319 L CA -0.340 54.411 54.840 -0.148 0.000 1.029 319 L CB 0.696 42.700 42.059 -0.091 0.000 1.361 319 L HN 0.216 nan 8.230 nan 0.000 0.439 320 D N -0.152 119.981 120.400 -0.445 0.000 2.479 320 D HA 0.071 4.711 4.640 0.000 0.000 0.218 320 D C 1.415 177.254 176.300 -0.769 0.000 1.177 320 D CA 0.079 53.542 54.000 -0.896 0.000 0.830 320 D CB 0.670 41.269 40.800 -0.335 0.000 1.014 320 D HN 0.241 nan 8.370 nan 0.000 0.503 321 A N 1.177 123.698 122.820 -0.498 0.000 1.933 321 A HA -0.166 4.154 4.320 0.000 0.000 0.218 321 A C 2.298 179.710 177.584 -0.286 0.000 1.175 321 A CA 2.328 54.163 52.037 -0.337 0.000 0.628 321 A CB -1.183 17.683 19.000 -0.224 0.000 0.814 321 A HN 0.411 nan 8.150 nan 0.000 0.444 322 T N -3.206 111.149 114.554 -0.331 0.000 2.962 322 T HA -0.079 4.271 4.350 0.000 0.000 0.270 322 T C 1.410 176.131 174.700 0.036 0.000 1.088 322 T CA 1.169 63.188 62.100 -0.135 0.000 1.127 322 T CB -0.595 68.232 68.868 -0.069 0.000 0.883 322 T HN 0.235 nan 8.240 nan 0.000 0.493 323 F N 2.284 122.207 119.950 -0.045 0.000 2.293 323 F HA 0.294 4.821 4.527 0.000 0.000 0.300 323 F C 2.489 178.254 175.800 -0.059 0.000 1.086 323 F CA -0.040 57.937 58.000 -0.038 0.000 1.375 323 F CB -1.231 37.743 39.000 -0.043 0.000 1.045 323 F HN 0.413 nan 8.300 nan 0.000 0.516 324 G N -0.325 108.511 108.800 0.060 0.000 3.088 324 G HA2 0.246 4.206 3.960 0.000 0.000 0.217 324 G HA3 0.246 4.206 3.960 0.000 0.000 0.217 324 G C 0.520 175.418 174.900 -0.003 0.000 1.159 324 G CA -0.193 44.906 45.100 -0.001 0.000 0.760 324 G HN 0.105 nan 8.290 nan 0.000 0.550 325 L N 0.684 121.910 121.223 0.006 0.000 2.349 325 L HA 0.282 4.622 4.340 0.000 0.000 0.275 325 L C 1.270 178.148 176.870 0.013 0.000 1.115 325 L CA -0.644 54.196 54.840 0.000 0.000 0.820 325 L CB 1.372 43.426 42.059 -0.009 0.000 1.135 325 L HN 0.058 nan 8.230 nan 0.000 0.445 326 E N 1.040 121.244 120.200 0.007 0.000 2.152 326 E HA -0.046 4.304 4.350 0.000 0.000 0.192 326 E C 0.517 177.122 176.600 0.007 0.000 0.983 326 E CA 1.082 57.488 56.400 0.009 0.000 0.818 326 E CB 0.314 30.017 29.700 0.006 0.000 0.758 326 E HN 0.821 nan 8.360 nan 0.000 0.467 327 T N -2.734 111.822 114.554 0.002 0.000 2.841 327 T HA 0.701 5.051 4.350 0.000 0.000 0.296 327 T C -0.968 173.728 174.700 -0.006 0.000 1.166 327 T CA -0.869 61.230 62.100 -0.001 0.000 1.007 327 T CB 2.265 71.130 68.868 -0.004 0.000 1.253 327 T HN 0.012 nan 8.240 nan 0.000 0.511 328 A N 1.930 124.744 122.820 -0.010 0.000 2.318 328 A HA 0.756 5.076 4.320 0.000 0.000 0.324 328 A C -1.329 176.237 177.584 -0.029 0.000 1.170 328 A CA -1.779 50.246 52.037 -0.019 0.000 0.810 328 A CB 0.751 19.741 19.000 -0.017 0.000 1.198 328 A HN 0.776 nan 8.150 nan 0.000 0.484 329 P HA 0.054 nan 4.420 nan 0.000 0.231 329 P C 0.199 177.457 177.300 -0.070 0.000 1.168 329 P CA 1.154 64.229 63.100 -0.042 0.000 0.779 329 P CB -0.183 31.496 31.700 -0.035 0.000 0.844 330 V N -3.666 116.190 119.914 -0.097 0.000 3.181 330 V HA 0.679 4.799 4.120 0.000 0.000 0.308 330 V C -0.277 175.744 176.094 -0.122 0.000 1.214 330 V CA -0.835 61.371 62.300 -0.157 0.000 1.053 330 V CB 1.214 32.860 31.823 -0.295 0.000 1.069 330 V HN 0.080 nan 8.190 nan 0.000 0.441 331 T N -0.796 113.680 114.554 -0.129 0.000 2.902 331 T HA 0.810 5.160 4.350 0.000 0.000 0.280 331 T C 0.682 175.333 174.700 -0.081 0.000 0.992 331 T CA 0.350 62.401 62.100 -0.081 0.000 1.015 331 T CB 0.831 69.664 68.868 -0.059 0.000 1.044 331 T HN 2.842 nan 8.240 nan 0.000 0.520 332 G N -0.004 108.772 108.800 -0.040 0.000 2.693 332 G HA2 0.353 4.313 3.960 0.000 0.000 0.226 332 G HA3 0.353 4.313 3.960 0.000 0.000 0.226 332 G C 0.419 175.314 174.900 -0.009 0.000 1.354 332 G CA 0.030 45.119 45.100 -0.018 0.000 0.873 332 G HN 2.662 nan 8.290 nan 0.000 0.562 333 G N -2.635 106.179 108.800 0.023 0.000 2.752 333 G HA2 0.189 4.149 3.960 0.000 0.000 0.234 333 G HA3 0.189 4.149 3.960 0.000 0.000 0.234 333 G C 0.332 175.256 174.900 0.040 0.000 1.367 333 G CA 0.390 45.517 45.100 0.045 0.000 0.879 333 G HN 2.082 nan 8.290 nan 0.000 0.563 334 V N 1.527 121.466 119.914 0.042 0.000 2.599 334 V HA 0.400 4.520 4.120 0.000 0.000 0.300 334 V C 1.527 177.651 176.094 0.050 0.000 1.034 334 V CA 0.674 63.001 62.300 0.045 0.000 1.115 334 V CB 0.631 32.474 31.823 0.033 0.000 0.934 334 V HN 1.571 nan 8.190 nan 0.000 0.485 335 S N 5.507 121.250 115.700 0.071 0.000 2.634 335 S HA 0.381 4.851 4.470 0.000 0.000 0.261 335 S C 0.843 175.518 174.600 0.125 0.000 1.271 335 S CA -0.618 57.625 58.200 0.072 0.000 0.985 335 S CB 0.635 63.868 63.200 0.055 0.000 0.968 335 S HN 0.482 nan 8.310 nan 0.000 0.568 336 L N -0.063 121.222 121.223 0.104 0.000 2.478 336 L HA 0.173 4.513 4.340 0.000 0.000 0.223 336 L C 1.466 178.448 176.870 0.187 0.000 1.140 336 L CA 0.467 55.393 54.840 0.143 0.000 0.842 336 L CB -0.591 41.515 42.059 0.078 0.000 0.953 336 L HN 0.801 nan 8.230 nan 0.000 0.452 337 E N 1.993 122.260 120.200 0.112 0.000 2.417 337 E HA 0.109 4.459 4.350 0.000 0.000 0.261 337 E C 0.042 176.566 176.600 -0.127 0.000 1.000 337 E CA -0.290 56.119 56.400 0.015 0.000 0.919 337 E CB 0.832 30.525 29.700 -0.011 0.000 0.955 337 E HN 0.210 nan 8.360 nan 0.000 0.455 338 A N 6.171 128.797 122.820 -0.324 0.000 2.457 338 A HA 0.198 4.518 4.320 0.000 0.000 0.298 338 A C -0.531 176.759 177.584 -0.491 0.000 1.288 338 A CA -0.111 51.407 52.037 -0.864 0.000 0.956 338 A CB -0.241 18.480 19.000 -0.463 0.000 1.135 338 A HN 0.612 nan 8.150 nan 0.000 0.535 339 K N 2.707 122.767 120.400 -0.568 0.000 2.527 339 K HA 0.560 4.880 4.320 0.000 0.000 0.260 339 K C -2.897 173.422 176.600 -0.468 0.000 0.937 339 K CA -1.731 54.268 56.287 -0.480 0.000 0.826 339 K CB 2.224 34.569 32.500 -0.258 0.000 1.359 339 K HN 0.134 nan 8.250 nan 0.000 0.434 340 P HA -0.106 nan 4.420 nan 0.000 0.220 340 P C 0.229 177.460 177.300 -0.115 0.000 1.152 340 P CA 0.496 63.318 63.100 -0.464 0.000 0.812 340 P CB 0.258 31.571 31.700 -0.645 0.000 0.792 341 L N 1.189 122.327 121.223 -0.141 0.000 2.265 341 L HA 0.270 4.610 4.340 0.000 0.000 0.288 341 L C -0.383 176.474 176.870 -0.023 0.000 1.058 341 L CA -0.390 54.408 54.840 -0.069 0.000 0.809 341 L CB 0.060 42.066 42.059 -0.089 0.000 1.179 341 L HN -0.184 nan 8.230 nan 0.000 0.429 342 L N 5.864 127.084 121.223 -0.005 0.000 2.301 342 L HA 0.455 4.795 4.340 0.000 0.000 0.278 342 L C -0.206 176.635 176.870 -0.049 0.000 1.022 342 L CA -0.402 54.440 54.840 0.002 0.000 0.854 342 L CB 0.829 42.902 42.059 0.023 0.000 1.226 342 L HN 0.592 nan 8.230 nan 0.000 0.429 343 E N 4.513 124.684 120.200 -0.048 0.000 2.174 343 E HA 0.451 4.801 4.350 0.000 0.000 0.282 343 E C -0.841 175.717 176.600 -0.069 0.000 0.992 343 E CA -0.549 55.807 56.400 -0.073 0.000 0.803 343 E CB 1.967 31.635 29.700 -0.053 0.000 1.090 343 E HN 0.461 nan 8.360 nan 0.000 0.396 344 L N 2.618 123.767 121.223 -0.123 0.000 2.292 344 L HA 0.367 4.707 4.340 0.000 0.000 0.284 344 L C 1.050 177.951 176.870 0.051 0.000 1.065 344 L CA -0.570 54.224 54.840 -0.077 0.000 0.806 344 L CB 1.022 42.923 42.059 -0.263 0.000 1.175 344 L HN 0.646 nan 8.230 nan 0.000 0.431 345 G N 1.261 110.134 108.800 0.123 0.000 2.514 345 G HA2 0.130 4.090 3.960 0.000 0.000 0.245 345 G HA3 0.130 4.090 3.960 0.000 0.000 0.245 345 G C 0.453 175.483 174.900 0.217 0.000 1.488 345 G CA -0.188 44.992 45.100 0.133 0.000 1.063 345 G HN 0.666 nan 8.290 nan 0.000 0.557 346 E N -0.195 120.094 120.200 0.149 0.000 2.498 346 E HA 0.264 4.614 4.350 0.000 0.000 0.203 346 E C 1.162 177.814 176.600 0.086 0.000 1.013 346 E CA -0.126 56.351 56.400 0.129 0.000 0.927 346 E CB 0.488 30.241 29.700 0.090 0.000 1.012 346 E HN 0.443 nan 8.360 nan 0.000 0.482 347 A N 1.673 124.551 122.820 0.095 0.000 2.498 347 A HA 0.399 4.719 4.320 0.000 0.000 0.239 347 A C 0.638 178.251 177.584 0.048 0.000 1.068 347 A CA 0.285 52.362 52.037 0.067 0.000 0.766 347 A CB 0.212 19.256 19.000 0.073 0.000 1.003 347 A HN 0.176 nan 8.150 nan 0.000 0.497 348 A N 2.184 125.017 122.820 0.023 0.000 2.483 348 A HA 0.528 4.848 4.320 0.000 0.000 0.238 348 A C 1.601 179.172 177.584 -0.021 0.000 1.070 348 A CA 0.852 52.887 52.037 -0.004 0.000 0.770 348 A CB -0.798 18.204 19.000 0.005 0.000 1.008 348 A HN 2.910 nan 8.150 nan 0.000 0.497 349 G N 0.306 109.067 108.800 -0.066 0.000 2.583 349 G HA2 -0.296 3.664 3.960 0.000 0.000 0.292 349 G HA3 -0.296 3.664 3.960 0.000 0.000 0.292 349 G C 0.896 175.663 174.900 -0.222 0.000 1.203 349 G CA 0.616 45.648 45.100 -0.112 0.000 0.987 349 G HN 1.146 nan 8.290 nan 0.000 0.554 350 L N 1.870 123.005 121.223 -0.148 0.000 2.217 350 L HA 0.296 4.636 4.340 0.000 0.000 0.211 350 L C 2.410 179.303 176.870 0.037 0.000 1.107 350 L CA 1.247 56.003 54.840 -0.141 0.000 0.783 350 L CB -0.643 41.410 42.059 -0.009 0.000 0.919 350 L HN 2.083 nan 8.230 nan 0.000 0.442 351 G N 1.012 109.840 108.800 0.047 0.000 2.182 351 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 351 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 351 G C -0.041 174.889 174.900 0.050 0.000 1.042 351 G CA -0.148 44.999 45.100 0.078 0.000 0.775 351 G HN 0.274 nan 8.290 nan 0.000 0.501 352 I N 0.508 121.093 120.570 0.025 0.000 2.441 352 I HA 0.521 4.691 4.170 0.000 0.000 0.295 352 I C 1.074 177.130 176.117 -0.101 0.000 0.994 352 I CA -0.417 60.840 61.300 -0.072 0.000 1.144 352 I CB 1.670 39.579 38.000 -0.151 0.000 1.314 352 I HN 0.304 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.609 115.700 -0.152 0.000 2.498 353 S HA 0.000 4.470 4.470 0.000 0.000 0.327 353 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 353 S CB 0.000 63.075 63.200 -0.209 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517