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 3ktj_1_F DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.260 176.300 -0.066 0.000 2.045 18 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 18 D CB 0.000 40.839 40.800 0.065 0.000 0.688 19 I N 1.669 122.130 120.570 -0.182 0.000 2.286 19 I HA -0.106 4.079 4.170 0.025 0.000 0.248 19 I C 1.041 176.950 176.117 -0.346 0.000 1.115 19 I CA 1.686 62.792 61.300 -0.323 0.000 1.392 19 I CB -0.325 37.362 38.000 -0.522 0.000 1.065 19 I HN 0.514 nan 8.210 nan 0.000 0.418 20 Y N -0.370 119.919 120.300 -0.018 0.000 2.457 20 Y HA 0.009 4.572 4.550 0.022 0.000 0.292 20 Y C 2.666 178.547 175.900 -0.032 0.000 1.125 20 Y CA 0.951 59.034 58.100 -0.028 0.000 1.254 20 Y CB -0.915 37.532 38.460 -0.023 0.000 1.012 20 Y HN 0.081 nan 8.280 nan 0.000 0.555 21 S N -0.111 115.637 115.700 0.080 0.000 2.371 21 S HA -0.158 4.327 4.470 0.025 0.000 0.224 21 S C 2.055 176.664 174.600 0.016 0.000 1.029 21 S CA 1.141 59.365 58.200 0.039 0.000 0.978 21 S CB -0.194 63.019 63.200 0.021 0.000 0.833 21 S HN 0.283 nan 8.310 nan 0.000 0.466 22 R N 1.581 122.075 120.500 -0.010 0.000 2.120 22 R HA 0.072 4.427 4.340 0.025 0.000 0.234 22 R C 1.925 178.215 176.300 -0.017 0.000 1.123 22 R CA 1.104 57.194 56.100 -0.018 0.000 0.975 22 R CB -0.750 29.526 30.300 -0.040 0.000 0.866 22 R HN 0.385 nan 8.270 nan 0.000 0.446 23 L N -0.408 120.802 121.223 -0.022 0.000 2.046 23 L HA -0.164 4.191 4.340 0.025 0.000 0.208 23 L C 2.101 178.955 176.870 -0.027 0.000 1.077 23 L CA 0.859 55.674 54.840 -0.041 0.000 0.747 23 L CB -0.484 41.555 42.059 -0.033 0.000 0.896 23 L HN 0.244 nan 8.230 nan 0.000 0.432 24 L N -0.066 121.165 121.223 0.013 0.000 2.156 24 L HA -0.141 4.214 4.340 0.025 0.000 0.208 24 L C 2.336 179.247 176.870 0.069 0.000 1.095 24 L CA 1.617 56.484 54.840 0.044 0.000 0.770 24 L CB -0.443 41.654 42.059 0.063 0.000 0.914 24 L HN -0.012 nan 8.230 nan 0.000 0.439 25 K N -0.421 120.012 120.400 0.055 0.000 2.281 25 K HA -0.135 4.200 4.320 0.025 0.000 0.203 25 K C 0.991 177.612 176.600 0.036 0.000 1.046 25 K CA 1.161 57.485 56.287 0.061 0.000 0.938 25 K CB -0.146 32.377 32.500 0.039 0.000 0.737 25 K HN 0.274 nan 8.250 nan 0.000 0.458 26 D N -0.646 119.763 120.400 0.014 0.000 2.462 26 D HA 0.162 4.817 4.640 0.025 0.000 0.221 26 D C -0.715 175.581 176.300 -0.007 0.000 1.173 26 D CA 0.019 54.020 54.000 0.000 0.000 0.831 26 D CB 0.317 41.111 40.800 -0.010 0.000 1.001 26 D HN 0.058 nan 8.370 nan 0.000 0.499 27 R N -0.134 120.368 120.500 0.004 0.000 3.527 27 R HA -0.145 4.210 4.340 0.025 0.000 0.288 27 R C -0.397 175.883 176.300 -0.034 0.000 1.146 27 R CA 0.451 56.552 56.100 0.001 0.000 0.778 27 R CB -2.330 27.971 30.300 0.002 0.000 1.289 27 R HN 0.232 nan 8.270 nan 0.000 0.454 28 I N 1.722 122.241 120.570 -0.084 0.000 2.420 28 I HA 0.366 4.551 4.170 0.025 0.000 0.282 28 I C 0.547 176.553 176.117 -0.185 0.000 1.019 28 I CA -0.718 60.448 61.300 -0.223 0.000 1.130 28 I CB 1.282 39.031 38.000 -0.418 0.000 1.262 28 I HN 0.048 nan 8.210 nan 0.000 0.454 29 I N 5.990 126.486 120.570 -0.123 0.000 2.440 29 I HA 0.353 4.538 4.170 0.025 0.000 0.294 29 I C 0.032 176.117 176.117 -0.053 0.000 0.995 29 I CA -0.464 60.806 61.300 -0.050 0.000 1.306 29 I CB 1.357 39.364 38.000 0.011 0.000 1.407 29 I HN 0.404 nan 8.210 nan 0.000 0.501 30 M N 6.243 125.833 119.600 -0.016 0.000 2.294 30 M HA 0.367 4.862 4.480 0.025 0.000 0.335 30 M C -1.191 175.117 176.300 0.013 0.000 1.079 30 M CA -0.786 54.527 55.300 0.020 0.000 0.982 30 M CB 1.669 34.287 32.600 0.030 0.000 1.651 30 M HN 0.322 nan 8.290 nan 0.000 0.437 31 L N 4.128 125.383 121.223 0.054 0.000 2.433 31 L HA 0.600 4.955 4.340 0.025 0.000 0.256 31 L C -0.108 176.787 176.870 0.041 0.000 1.063 31 L CA 0.190 55.053 54.840 0.039 0.000 0.922 31 L CB 0.902 43.001 42.059 0.066 0.000 1.238 31 L HN 0.771 nan 8.230 nan 0.000 0.466 32 G N 2.035 110.838 108.800 0.005 0.000 4.975 32 G HA2 0.538 4.513 3.960 0.025 0.000 0.312 32 G HA3 0.538 4.513 3.960 0.025 0.000 0.312 32 G C -0.571 174.329 174.900 -0.001 0.000 1.425 32 G CA 0.434 45.543 45.100 0.015 0.000 1.076 32 G HN 0.747 nan 8.290 nan 0.000 0.586 33 S N -1.359 114.344 115.700 0.005 0.000 2.627 33 S HA 0.703 5.188 4.470 0.025 0.000 0.268 33 S C -0.226 174.381 174.600 0.011 0.000 1.130 33 S CA -0.326 57.875 58.200 0.002 0.000 0.819 33 S CB 0.929 64.119 63.200 -0.017 0.000 1.100 33 S HN 1.351 nan 8.310 nan 0.000 0.465 34 A N 1.232 124.059 122.820 0.011 0.000 2.567 34 A HA 0.452 4.787 4.320 0.025 0.000 0.240 34 A C 0.369 177.961 177.584 0.013 0.000 1.053 34 A CA -0.216 51.831 52.037 0.015 0.000 0.755 34 A CB -0.837 18.172 19.000 0.015 0.000 0.978 34 A HN 0.753 nan 8.150 nan 0.000 0.507 35 I N 3.500 124.081 120.570 0.019 0.000 2.452 35 I HA 0.214 4.399 4.170 0.025 0.000 0.287 35 I C 0.046 176.170 176.117 0.012 0.000 1.079 35 I CA -0.056 61.255 61.300 0.019 0.000 1.387 35 I CB 0.291 38.309 38.000 0.030 0.000 1.404 35 I HN 0.814 nan 8.210 nan 0.000 0.522 36 D N 4.016 124.421 120.400 0.008 0.000 2.559 36 D HA 0.142 4.797 4.640 0.025 0.000 0.250 36 D C 0.136 176.439 176.300 0.004 0.000 1.135 36 D CA -0.600 53.402 54.000 0.004 0.000 0.955 36 D CB 1.208 42.009 40.800 0.001 0.000 1.442 36 D HN 0.268 nan 8.370 nan 0.000 0.471 37 D N -0.204 120.197 120.400 0.002 0.000 2.239 37 D HA -0.161 4.494 4.640 0.025 0.000 0.202 37 D C 1.237 177.537 176.300 0.000 0.000 0.993 37 D CA 1.083 55.084 54.000 0.002 0.000 0.874 37 D CB 0.111 40.910 40.800 -0.001 0.000 0.922 37 D HN 0.321 nan 8.370 nan 0.000 0.464 38 N N -0.297 118.401 118.700 -0.003 0.000 2.148 38 N HA -0.072 4.683 4.740 0.025 0.000 0.186 38 N C 2.073 177.578 175.510 -0.008 0.000 1.031 38 N CA 0.512 53.557 53.050 -0.007 0.000 0.848 38 N CB -0.385 38.096 38.487 -0.011 0.000 1.005 38 N HN 0.066 nan 8.380 nan 0.000 0.427 39 V N 2.078 121.987 119.914 -0.008 0.000 2.392 39 V HA -0.210 3.925 4.120 0.025 0.000 0.249 39 V C 2.462 178.558 176.094 0.003 0.000 1.059 39 V CA 1.814 64.109 62.300 -0.009 0.000 1.051 39 V CB -1.032 30.787 31.823 -0.007 0.000 0.658 39 V HN 0.276 nan 8.190 nan 0.000 0.455 40 A N 0.682 123.509 122.820 0.011 0.000 1.877 40 A HA -0.227 4.108 4.320 0.025 0.000 0.216 40 A C 2.077 179.672 177.584 0.019 0.000 1.186 40 A CA 2.111 54.162 52.037 0.023 0.000 0.620 40 A CB -0.660 18.355 19.000 0.025 0.000 0.822 40 A HN 0.592 nan 8.150 nan 0.000 0.443 41 N N 0.015 118.720 118.700 0.009 0.000 2.188 41 N HA -0.117 4.638 4.740 0.025 0.000 0.184 41 N C 2.026 177.538 175.510 0.004 0.000 1.018 41 N CA 1.498 54.551 53.050 0.005 0.000 0.858 41 N CB -0.571 37.915 38.487 -0.001 0.000 0.989 41 N HN 0.531 nan 8.380 nan 0.000 0.426 42 S N 1.009 116.707 115.700 -0.002 0.000 2.348 42 S HA -0.014 4.471 4.470 0.025 0.000 0.221 42 S C 1.969 176.571 174.600 0.004 0.000 1.033 42 S CA 0.666 58.861 58.200 -0.008 0.000 1.010 42 S CB -0.313 62.875 63.200 -0.020 0.000 0.891 42 S HN 0.238 nan 8.310 nan 0.000 0.442 43 I N 1.329 121.906 120.570 0.013 0.000 2.335 43 I HA -0.133 4.052 4.170 0.025 0.000 0.251 43 I C 2.308 178.449 176.117 0.041 0.000 1.129 43 I CA 0.982 62.298 61.300 0.028 0.000 1.402 43 I CB -0.400 37.621 38.000 0.036 0.000 1.069 43 I HN 0.248 nan 8.210 nan 0.000 0.424 44 V N 0.878 120.815 119.914 0.037 0.000 2.307 44 V HA -0.258 3.877 4.120 0.025 0.000 0.245 44 V C 2.606 178.728 176.094 0.047 0.000 1.045 44 V CA 2.193 64.517 62.300 0.040 0.000 1.024 44 V CB -0.854 30.985 31.823 0.026 0.000 0.651 44 V HN 0.558 nan 8.190 nan 0.000 0.449 45 S N 0.209 115.932 115.700 0.038 0.000 2.356 45 S HA -0.326 4.159 4.470 0.025 0.000 0.223 45 S C 1.935 176.590 174.600 0.092 0.000 1.032 45 S CA 1.673 59.902 58.200 0.049 0.000 1.005 45 S CB -0.671 62.539 63.200 0.016 0.000 0.867 45 S HN 0.666 nan 8.310 nan 0.000 0.449 46 Q N 1.026 120.871 119.800 0.073 0.000 2.152 46 Q HA -0.040 4.315 4.340 0.025 0.000 0.206 46 Q C 2.329 178.430 176.000 0.168 0.000 0.985 46 Q CA 1.567 57.441 55.803 0.118 0.000 0.863 46 Q CB -0.574 28.204 28.738 0.067 0.000 0.904 46 Q HN 0.545 nan 8.270 nan 0.000 0.422 47 L N 0.200 121.492 121.223 0.114 0.000 2.017 47 L HA -0.213 4.142 4.340 0.025 0.000 0.208 47 L C 2.281 179.219 176.870 0.113 0.000 1.073 47 L CA 1.048 55.949 54.840 0.101 0.000 0.745 47 L CB -0.384 41.724 42.059 0.082 0.000 0.894 47 L HN 0.287 nan 8.230 nan 0.000 0.432 48 L N -1.511 119.787 121.223 0.124 0.000 2.191 48 L HA -0.231 4.124 4.340 0.025 0.000 0.212 48 L C 2.500 179.454 176.870 0.141 0.000 1.103 48 L CA 0.957 55.872 54.840 0.126 0.000 0.769 48 L CB -0.547 41.576 42.059 0.107 0.000 0.908 48 L HN 0.215 nan 8.230 nan 0.000 0.438 49 F N 1.212 121.178 119.950 0.027 0.000 2.060 49 F HA -0.163 4.366 4.527 0.003 0.000 0.295 49 F C 2.193 178.005 175.800 0.019 0.000 1.120 49 F CA 1.450 59.462 58.000 0.020 0.000 1.205 49 F CB -0.348 38.660 39.000 0.013 0.000 0.986 49 F HN -0.168 nan 8.300 nan 0.000 0.470 50 L N 0.243 121.422 121.223 -0.075 0.000 2.261 50 L HA -0.191 4.164 4.340 0.025 0.000 0.216 50 L C 2.599 179.376 176.870 -0.155 0.000 1.114 50 L CA 1.030 55.762 54.840 -0.180 0.000 0.777 50 L CB -1.339 40.726 42.059 0.009 0.000 0.910 50 L HN 0.328 nan 8.230 nan 0.000 0.440 51 A N -0.132 122.640 122.820 -0.080 0.000 2.016 51 A HA 0.092 4.427 4.320 0.025 0.000 0.217 51 A C 2.531 180.065 177.584 -0.083 0.000 1.162 51 A CA 1.177 53.183 52.037 -0.052 0.000 0.662 51 A CB -0.289 18.718 19.000 0.012 0.000 0.812 51 A HN 0.360 nan 8.150 nan 0.000 0.450 52 A N 0.266 123.007 122.820 -0.132 0.000 1.854 52 A HA -0.118 4.217 4.320 0.025 0.000 0.214 52 A C 1.859 179.339 177.584 -0.174 0.000 1.192 52 A CA 1.403 53.361 52.037 -0.132 0.000 0.611 52 A CB -0.540 18.381 19.000 -0.132 0.000 0.832 52 A HN 0.554 nan 8.150 nan 0.000 0.442 53 E N -0.856 119.166 120.200 -0.297 0.000 2.160 53 E HA -0.147 4.218 4.350 0.025 0.000 0.195 53 E C -0.417 176.098 176.600 -0.142 0.000 0.991 53 E CA 1.237 57.490 56.400 -0.244 0.000 0.810 53 E CB -0.031 29.464 29.700 -0.342 0.000 0.742 53 E HN 0.603 nan 8.360 nan 0.000 0.466 54 D N -1.777 118.548 120.400 -0.124 0.000 2.266 54 D HA 0.031 4.686 4.640 0.025 0.000 0.218 54 D C -2.272 173.988 176.300 -0.067 0.000 1.311 54 D CA -0.833 53.119 54.000 -0.080 0.000 0.918 54 D CB 1.117 41.877 40.800 -0.067 0.000 1.530 54 D HN -0.234 nan 8.370 nan 0.000 0.514 55 P HA -0.104 nan 4.420 nan 0.000 0.231 55 P C 0.528 177.801 177.300 -0.045 0.000 1.158 55 P CA 0.726 63.796 63.100 -0.051 0.000 0.763 55 P CB 0.631 32.301 31.700 -0.050 0.000 0.805 56 E N 0.454 120.630 120.200 -0.039 0.000 2.079 56 E HA 0.060 4.425 4.350 0.025 0.000 0.191 56 E C 0.877 177.462 176.600 -0.024 0.000 0.961 56 E CA 0.358 56.739 56.400 -0.031 0.000 0.823 56 E CB -0.319 29.364 29.700 -0.027 0.000 0.789 56 E HN 0.306 nan 8.360 nan 0.000 0.459 57 K N 2.114 122.499 120.400 -0.024 0.000 2.469 57 K HA -0.021 4.314 4.320 0.025 0.000 0.274 57 K C 0.658 177.252 176.600 -0.010 0.000 0.983 57 K CA 0.188 56.465 56.287 -0.016 0.000 0.974 57 K CB 0.439 32.927 32.500 -0.019 0.000 0.913 57 K HN 0.174 nan 8.250 nan 0.000 0.493 58 E N 2.343 122.544 120.200 0.003 0.000 2.385 58 E HA 0.410 4.775 4.350 0.025 0.000 0.254 58 E C -0.278 176.333 176.600 0.018 0.000 1.228 58 E CA -0.609 55.799 56.400 0.014 0.000 0.956 58 E CB 0.779 30.497 29.700 0.030 0.000 1.116 58 E HN 0.331 nan 8.360 nan 0.000 0.507 59 I N 0.129 120.718 120.570 0.032 0.000 2.730 59 I HA 0.275 4.460 4.170 0.025 0.000 0.298 59 I C -0.830 175.326 176.117 0.066 0.000 1.089 59 I CA -1.034 60.288 61.300 0.037 0.000 1.041 59 I CB 2.458 40.478 38.000 0.034 0.000 1.235 59 I HN 0.421 nan 8.210 nan 0.000 0.423 60 S N 4.439 120.180 115.700 0.068 0.000 2.482 60 S HA 0.598 5.083 4.470 0.025 0.000 0.303 60 S C -0.911 173.771 174.600 0.136 0.000 1.091 60 S CA -0.445 57.842 58.200 0.143 0.000 1.057 60 S CB 1.847 65.189 63.200 0.238 0.000 1.031 60 S HN 0.385 nan 8.310 nan 0.000 0.485 61 L N 4.669 126.027 121.223 0.225 0.000 2.324 61 L HA 0.509 4.864 4.340 0.025 0.000 0.274 61 L C -1.734 175.353 176.870 0.361 0.000 1.012 61 L CA -0.392 54.575 54.840 0.211 0.000 0.859 61 L CB 0.017 42.164 42.059 0.147 0.000 1.224 61 L HN 0.517 nan 8.230 nan 0.000 0.429 62 Y N 5.472 125.806 120.300 0.056 0.000 2.316 62 Y HA 0.502 5.069 4.550 0.029 0.000 0.331 62 Y C 0.360 176.293 175.900 0.056 0.000 1.083 62 Y CA -0.918 57.215 58.100 0.054 0.000 1.206 62 Y CB 0.787 39.278 38.460 0.052 0.000 1.195 62 Y HN 0.407 nan 8.280 nan 0.000 0.497 63 I N 3.004 123.684 120.570 0.183 0.000 2.569 63 I HA 0.356 4.541 4.170 0.025 0.000 0.296 63 I C -0.569 175.603 176.117 0.091 0.000 1.028 63 I CA -0.884 60.490 61.300 0.123 0.000 1.082 63 I CB 2.189 40.251 38.000 0.103 0.000 1.264 63 I HN 0.516 nan 8.210 nan 0.000 0.429 64 N N 3.015 121.762 118.700 0.078 0.000 3.153 64 N HA 0.188 4.943 4.740 0.025 0.000 0.208 64 N C -1.775 173.766 175.510 0.051 0.000 1.462 64 N CA -0.140 52.947 53.050 0.061 0.000 0.754 64 N CB 1.119 39.646 38.487 0.066 0.000 1.558 64 N HN 0.600 nan 8.380 nan 0.000 0.605 65 S N 2.163 117.891 115.700 0.046 0.000 2.540 65 S HA 0.630 5.115 4.470 0.025 0.000 0.275 65 S C -2.410 172.209 174.600 0.031 0.000 1.123 65 S CA -1.213 57.009 58.200 0.038 0.000 0.907 65 S CB 1.681 64.906 63.200 0.041 0.000 1.081 65 S HN 0.293 nan 8.310 nan 0.000 0.476 66 P HA 0.291 nan 4.420 nan 0.000 0.253 66 P C 0.832 178.138 177.300 0.010 0.000 1.260 66 P CA 0.799 63.912 63.100 0.021 0.000 0.800 66 P CB -0.402 31.316 31.700 0.031 0.000 1.162 67 G N -1.239 107.571 108.800 0.016 0.000 2.428 67 G HA2 0.286 4.261 3.960 0.025 0.000 0.202 67 G HA3 0.286 4.261 3.960 0.025 0.000 0.202 67 G C -0.285 174.632 174.900 0.028 0.000 1.247 67 G CA -0.361 44.751 45.100 0.020 0.000 1.020 67 G HN 0.604 nan 8.290 nan 0.000 0.529 68 G N -1.743 107.075 108.800 0.029 0.000 2.404 68 G HA2 0.598 4.573 3.960 0.025 0.000 0.253 68 G HA3 0.598 4.573 3.960 0.025 0.000 0.253 68 G C 0.080 174.984 174.900 0.007 0.000 1.253 68 G CA 0.897 46.008 45.100 0.020 0.000 0.917 68 G HN 2.255 nan 8.290 nan 0.000 0.480 69 S N -0.441 115.259 115.700 -0.001 0.000 2.549 69 S HA 0.322 4.807 4.470 0.025 0.000 0.283 69 S C 1.809 176.391 174.600 -0.030 0.000 1.320 69 S CA -0.033 58.159 58.200 -0.014 0.000 1.058 69 S CB 0.173 63.367 63.200 -0.010 0.000 0.882 69 S HN 0.492 nan 8.310 nan 0.000 0.498 70 I N 3.765 124.303 120.570 -0.053 0.000 2.252 70 I HA -0.163 4.022 4.170 0.025 0.000 0.245 70 I C 2.614 178.687 176.117 -0.072 0.000 1.102 70 I CA 1.592 62.837 61.300 -0.093 0.000 1.385 70 I CB -0.714 37.220 38.000 -0.110 0.000 1.064 70 I HN 0.830 nan 8.210 nan 0.000 0.414 71 T N -0.763 113.766 114.554 -0.042 0.000 2.857 71 T HA -0.007 4.358 4.350 0.025 0.000 0.266 71 T C 2.048 176.748 174.700 0.000 0.000 1.048 71 T CA 0.822 62.910 62.100 -0.020 0.000 1.139 71 T CB -0.482 68.377 68.868 -0.015 0.000 0.874 71 T HN 0.324 nan 8.240 nan 0.000 0.455 72 A N 1.980 124.800 122.820 0.001 0.000 1.902 72 A HA 0.208 4.543 4.320 0.025 0.000 0.217 72 A C 2.708 180.314 177.584 0.036 0.000 1.181 72 A CA 1.719 53.766 52.037 0.016 0.000 0.623 72 A CB -1.605 17.402 19.000 0.012 0.000 0.818 72 A HN 0.599 nan 8.150 nan 0.000 0.443 73 G N -1.138 107.678 108.800 0.027 0.000 2.408 73 G HA2 -0.150 3.825 3.960 0.025 0.000 0.217 73 G HA3 -0.150 3.825 3.960 0.025 0.000 0.217 73 G C 1.438 176.409 174.900 0.118 0.000 1.150 73 G CA 1.181 46.319 45.100 0.063 0.000 0.776 73 G HN 0.329 nan 8.290 nan 0.000 0.542 74 M N 1.276 120.920 119.600 0.073 0.000 2.213 74 M HA 0.110 4.605 4.480 0.025 0.000 0.263 74 M C 2.909 179.329 176.300 0.201 0.000 1.062 74 M CA 0.884 56.271 55.300 0.145 0.000 1.105 74 M CB -1.244 31.394 32.600 0.063 0.000 1.385 74 M HN 0.314 nan 8.290 nan 0.000 0.417 75 A N 0.760 123.654 122.820 0.123 0.000 1.858 75 A HA -0.141 4.194 4.320 0.025 0.000 0.216 75 A C 2.268 179.924 177.584 0.119 0.000 1.190 75 A CA 1.452 53.548 52.037 0.098 0.000 0.617 75 A CB -0.855 18.179 19.000 0.057 0.000 0.827 75 A HN 0.440 nan 8.150 nan 0.000 0.443 76 I N -1.837 118.812 120.570 0.132 0.000 2.118 76 I HA -0.335 3.850 4.170 0.025 0.000 0.241 76 I C 2.518 178.735 176.117 0.166 0.000 1.070 76 I CA 2.239 63.619 61.300 0.134 0.000 1.327 76 I CB -0.607 37.479 38.000 0.143 0.000 1.034 76 I HN 0.560 nan 8.210 nan 0.000 0.405 77 Y N 1.912 122.284 120.300 0.121 0.000 2.128 77 Y HA -0.329 4.237 4.550 0.026 0.000 0.284 77 Y C 2.216 178.181 175.900 0.109 0.000 1.154 77 Y CA 1.955 60.136 58.100 0.134 0.000 1.149 77 Y CB -0.390 38.209 38.460 0.231 0.000 0.976 77 Y HN 0.171 nan 8.280 nan 0.000 0.505 78 D N -0.858 119.605 120.400 0.106 0.000 2.178 78 D HA -0.138 4.517 4.640 0.025 0.000 0.201 78 D C 2.035 178.333 176.300 -0.004 0.000 0.980 78 D CA 1.833 55.844 54.000 0.018 0.000 0.842 78 D CB -0.220 40.650 40.800 0.115 0.000 0.948 78 D HN 0.415 nan 8.370 nan 0.000 0.472 79 T N 0.063 114.632 114.554 0.024 0.000 2.985 79 T HA 0.017 4.382 4.350 0.025 0.000 0.266 79 T C 2.040 176.775 174.700 0.059 0.000 1.076 79 T CA 0.427 62.563 62.100 0.059 0.000 1.135 79 T CB 0.031 68.930 68.868 0.052 0.000 0.890 79 T HN 0.127 nan 8.240 nan 0.000 0.480 80 M N 0.925 120.517 119.600 -0.013 0.000 2.213 80 M HA -0.071 4.424 4.480 0.025 0.000 0.263 80 M C 2.280 178.542 176.300 -0.063 0.000 1.062 80 M CA 1.147 56.428 55.300 -0.032 0.000 1.105 80 M CB -0.182 32.381 32.600 -0.062 0.000 1.385 80 M HN 0.053 nan 8.290 nan 0.000 0.417 81 Q N -1.018 118.711 119.800 -0.117 0.000 2.331 81 Q HA -0.005 4.350 4.340 0.025 0.000 0.203 81 Q C 1.787 177.784 176.000 -0.005 0.000 0.944 81 Q CA 1.097 56.837 55.803 -0.106 0.000 0.892 81 Q CB -0.356 28.269 28.738 -0.189 0.000 0.983 81 Q HN 0.500 nan 8.270 nan 0.000 0.482 82 F N 2.114 122.021 119.950 -0.072 0.000 2.094 82 F HA 0.040 4.580 4.527 0.022 0.000 0.291 82 F C 1.277 177.058 175.800 -0.031 0.000 1.109 82 F CA -0.023 57.952 58.000 -0.041 0.000 1.221 82 F CB -0.051 38.934 39.000 -0.025 0.000 1.014 82 F HN -0.019 nan 8.300 nan 0.000 0.473 83 I N 0.144 120.751 120.570 0.062 0.000 3.003 83 I HA -0.082 4.103 4.170 0.025 0.000 0.294 83 I C 1.065 177.102 176.117 -0.133 0.000 1.237 83 I CA -0.119 61.162 61.300 -0.032 0.000 1.417 83 I CB 0.547 38.585 38.000 0.065 0.000 1.340 83 I HN 0.192 nan 8.210 nan 0.000 0.594 84 K N 2.561 122.882 120.400 -0.131 0.000 2.167 84 K HA 0.146 4.481 4.320 0.025 0.000 0.203 84 K C -1.642 174.917 176.600 -0.068 0.000 1.052 84 K CA 0.391 56.609 56.287 -0.115 0.000 0.956 84 K CB -1.139 31.297 32.500 -0.106 0.000 0.735 84 K HN 0.558 nan 8.250 nan 0.000 0.451 85 P HA 0.023 nan 4.420 nan 0.000 0.271 85 P C -0.983 176.306 177.300 -0.017 0.000 1.216 85 P CA 0.209 63.293 63.100 -0.027 0.000 0.776 85 P CB 0.650 32.340 31.700 -0.018 0.000 0.881 86 K N 1.369 121.764 120.400 -0.009 0.000 2.368 86 K HA 0.282 4.617 4.320 0.025 0.000 0.282 86 K C -0.532 176.080 176.600 0.021 0.000 1.035 86 K CA -0.448 55.840 56.287 0.001 0.000 0.973 86 K CB 0.502 33.006 32.500 0.007 0.000 0.957 86 K HN 0.172 nan 8.250 nan 0.000 0.474 87 V N 3.223 123.152 119.914 0.025 0.000 2.347 87 V HA 0.107 4.242 4.120 0.025 0.000 0.280 87 V C 0.069 176.209 176.094 0.076 0.000 1.021 87 V CA -0.647 61.682 62.300 0.049 0.000 0.847 87 V CB 1.137 32.985 31.823 0.041 0.000 0.990 87 V HN 0.910 nan 8.190 nan 0.000 0.444 88 S N 3.380 119.150 115.700 0.117 0.000 2.646 88 S HA 0.812 5.297 4.470 0.025 0.000 0.276 88 S C -0.035 174.681 174.600 0.194 0.000 1.222 88 S CA -0.560 57.746 58.200 0.176 0.000 1.014 88 S CB 1.755 65.107 63.200 0.254 0.000 0.991 88 S HN 0.857 nan 8.310 nan 0.000 0.533 89 T N -0.911 113.774 114.554 0.217 0.000 2.893 89 T HA 0.707 5.072 4.350 0.025 0.000 0.293 89 T C -0.950 173.875 174.700 0.209 0.000 1.027 89 T CA -0.703 61.513 62.100 0.193 0.000 0.988 89 T CB 0.704 69.651 68.868 0.131 0.000 1.043 89 T HN 0.431 nan 8.240 nan 0.000 0.461 90 I N 2.238 122.876 120.570 0.113 0.000 2.448 90 I HA 0.339 4.524 4.170 0.025 0.000 0.281 90 I C 0.307 176.417 176.117 -0.013 0.000 1.027 90 I CA -0.779 60.515 61.300 -0.010 0.000 1.111 90 I CB 1.277 39.045 38.000 -0.386 0.000 1.236 90 I HN 1.004 nan 8.210 nan 0.000 0.452 91 C N 8.207 127.524 119.300 0.029 0.000 2.576 91 C HA 0.655 5.130 4.460 0.025 0.000 0.401 91 C C 0.223 175.215 174.990 0.003 0.000 1.314 91 C CA -0.434 58.602 59.018 0.029 0.000 1.855 91 C CB -1.094 26.668 27.740 0.037 0.000 2.537 91 C HN 0.786 nan 8.230 nan 0.000 0.578 92 I N 7.186 127.763 120.570 0.012 0.000 2.499 92 I HA 0.670 4.855 4.170 0.025 0.000 0.288 92 I C 0.580 176.714 176.117 0.029 0.000 1.048 92 I CA 0.886 62.189 61.300 0.006 0.000 1.062 92 I CB 1.502 39.497 38.000 -0.008 0.000 1.238 92 I HN 1.048 nan 8.210 nan 0.000 0.426 93 G N 6.390 115.205 108.800 0.025 0.000 4.951 93 G HA2 -0.305 3.670 3.960 0.025 0.000 0.295 93 G HA3 -0.305 3.670 3.960 0.025 0.000 0.295 93 G C -0.301 174.620 174.900 0.035 0.000 1.540 93 G CA 0.663 45.781 45.100 0.030 0.000 1.044 93 G HN 1.012 nan 8.290 nan 0.000 0.731 94 M N 0.357 119.981 119.600 0.041 0.000 2.575 94 M HA 0.844 5.339 4.480 0.025 0.000 0.284 94 M C -1.061 175.263 176.300 0.042 0.000 1.253 94 M CA 0.266 55.594 55.300 0.046 0.000 0.861 94 M CB 2.213 34.846 32.600 0.054 0.000 1.733 94 M HN 2.167 nan 8.290 nan 0.000 0.462 95 A N 2.656 125.496 122.820 0.034 0.000 2.872 95 A HA 0.826 5.161 4.320 0.025 0.000 0.305 95 A C -1.034 176.546 177.584 -0.007 0.000 1.171 95 A CA -0.122 51.930 52.037 0.026 0.000 0.782 95 A CB -0.058 18.963 19.000 0.034 0.000 1.329 95 A HN 1.295 nan 8.150 nan 0.000 0.432 96 A N 0.824 123.629 122.820 -0.027 0.000 2.282 96 A HA 0.874 5.209 4.320 0.025 0.000 0.319 96 A C 1.169 178.677 177.584 -0.127 0.000 1.121 96 A CA 0.561 52.529 52.037 -0.115 0.000 0.836 96 A CB 0.620 19.554 19.000 -0.110 0.000 1.146 96 A HN 2.191 nan 8.150 nan 0.000 0.494 97 S N -0.379 115.164 115.700 -0.262 0.000 4.106 97 S HA -0.281 4.204 4.470 0.025 0.000 0.541 97 S C 1.675 176.274 174.600 -0.001 0.000 1.846 97 S CA 1.856 59.957 58.200 -0.166 0.000 4.137 97 S CB -0.964 62.188 63.200 -0.080 0.000 0.892 97 S HN 0.803 nan 8.310 nan 0.000 0.535 98 M N 1.507 121.121 119.600 0.023 0.000 2.346 98 M HA -0.078 4.417 4.480 0.025 0.000 0.263 98 M C 2.184 178.556 176.300 0.120 0.000 1.064 98 M CA 1.936 57.264 55.300 0.046 0.000 1.083 98 M CB -2.079 30.523 32.600 0.003 0.000 1.399 98 M HN 0.712 nan 8.290 nan 0.000 0.435 99 G N -0.456 108.389 108.800 0.075 0.000 2.394 99 G HA2 -0.026 3.949 3.960 0.025 0.000 0.215 99 G HA3 -0.026 3.949 3.960 0.025 0.000 0.215 99 G C 1.600 176.558 174.900 0.097 0.000 1.165 99 G CA 0.875 46.024 45.100 0.082 0.000 0.784 99 G HN 0.543 nan 8.290 nan 0.000 0.535 100 A N 0.086 122.952 122.820 0.076 0.000 2.014 100 A HA 0.186 4.521 4.320 0.025 0.000 0.218 100 A C 2.052 179.705 177.584 0.115 0.000 1.163 100 A CA 1.161 53.238 52.037 0.068 0.000 0.652 100 A CB -0.434 18.577 19.000 0.018 0.000 0.808 100 A HN 0.342 nan 8.150 nan 0.000 0.449 101 F N 0.733 120.684 119.950 0.001 0.000 2.026 101 F HA -0.179 4.363 4.527 0.024 0.000 0.296 101 F C 1.964 177.788 175.800 0.041 0.000 1.133 101 F CA 1.987 59.987 58.000 0.000 0.000 1.188 101 F CB -0.439 38.543 39.000 -0.030 0.000 0.968 101 F HN 0.145 nan 8.300 nan 0.000 0.476 102 L N -0.231 121.126 121.223 0.223 0.000 2.043 102 L HA -0.249 4.106 4.340 0.025 0.000 0.212 102 L C 2.477 179.394 176.870 0.078 0.000 1.075 102 L CA 1.176 56.118 54.840 0.171 0.000 0.752 102 L CB -0.954 41.237 42.059 0.220 0.000 0.891 102 L HN 0.329 nan 8.230 nan 0.000 0.432 103 L N 0.508 121.775 121.223 0.074 0.000 2.043 103 L HA -0.225 4.130 4.340 0.025 0.000 0.212 103 L C 2.491 179.370 176.870 0.015 0.000 1.075 103 L CA 2.228 57.101 54.840 0.055 0.000 0.752 103 L CB -0.773 41.318 42.059 0.054 0.000 0.891 103 L HN 0.167 nan 8.230 nan 0.000 0.432 104 A N -0.956 121.841 122.820 -0.037 0.000 2.119 104 A HA 0.209 4.544 4.320 0.025 0.000 0.217 104 A C 2.218 179.749 177.584 -0.088 0.000 1.153 104 A CA 0.983 52.974 52.037 -0.076 0.000 0.692 104 A CB -0.896 18.031 19.000 -0.122 0.000 0.799 104 A HN 0.564 nan 8.150 nan 0.000 0.458 105 A N -0.130 122.650 122.820 -0.067 0.000 2.235 105 A HA 0.435 4.770 4.320 0.025 0.000 0.208 105 A C 1.338 178.937 177.584 0.025 0.000 1.172 105 A CA 0.565 52.624 52.037 0.037 0.000 0.786 105 A CB -0.877 18.258 19.000 0.225 0.000 0.804 105 A HN 0.615 nan 8.150 nan 0.000 0.479 106 G N -0.391 108.419 108.800 0.017 0.000 2.569 106 G HA2 0.382 4.357 3.960 0.025 0.000 0.249 106 G HA3 0.382 4.357 3.960 0.025 0.000 0.249 106 G C -0.121 174.779 174.900 -0.000 0.000 1.216 106 G CA -0.295 44.819 45.100 0.023 0.000 0.845 106 G HN 0.396 nan 8.290 nan 0.000 0.568 107 E N 0.059 120.262 120.200 0.006 0.000 2.529 107 E HA 0.067 4.432 4.350 0.025 0.000 0.259 107 E C 0.180 176.765 176.600 -0.025 0.000 0.966 107 E CA 0.130 56.526 56.400 -0.007 0.000 0.937 107 E CB 0.351 30.057 29.700 0.009 0.000 0.923 107 E HN 0.217 nan 8.360 nan 0.000 0.468 108 K N 3.005 123.386 120.400 -0.032 0.000 2.472 108 K HA 0.260 4.595 4.320 0.025 0.000 0.280 108 K C 0.937 177.503 176.600 -0.057 0.000 1.028 108 K CA 1.368 57.627 56.287 -0.046 0.000 1.045 108 K CB 0.305 32.782 32.500 -0.038 0.000 0.902 108 K HN 0.763 nan 8.250 nan 0.000 0.478 109 G N 2.652 111.396 108.800 -0.092 0.000 2.195 109 G HA2 -0.233 3.742 3.960 0.025 0.000 0.246 109 G HA3 -0.233 3.742 3.960 0.025 0.000 0.246 109 G C 0.196 174.997 174.900 -0.164 0.000 0.984 109 G CA -0.061 44.974 45.100 -0.110 0.000 0.633 109 G HN 0.479 nan 8.290 nan 0.000 0.525 110 K N 0.337 120.641 120.400 -0.160 0.000 2.972 110 K HA 0.263 4.598 4.320 0.025 0.000 0.209 110 K C 0.380 176.876 176.600 -0.174 0.000 1.128 110 K CA -0.277 55.934 56.287 -0.127 0.000 1.024 110 K CB 0.809 33.365 32.500 0.093 0.000 0.754 110 K HN 0.420 nan 8.250 nan 0.000 0.454 111 R N 0.469 120.728 120.500 -0.401 0.000 2.393 111 R HA 0.433 4.788 4.340 0.025 0.000 0.315 111 R C -0.742 175.330 176.300 -0.379 0.000 0.952 111 R CA -0.536 55.445 56.100 -0.198 0.000 0.842 111 R CB 1.029 31.267 30.300 -0.104 0.000 1.163 111 R HN -0.059 nan 8.270 nan 0.000 0.450 112 Y N 0.627 120.917 120.300 -0.016 0.000 2.805 112 Y HA 0.847 5.412 4.550 0.025 0.000 0.321 112 Y C 0.024 175.903 175.900 -0.034 0.000 1.203 112 Y CA -1.184 56.898 58.100 -0.030 0.000 1.165 112 Y CB 1.678 40.105 38.460 -0.054 0.000 1.371 112 Y HN 0.643 nan 8.280 nan 0.000 0.564 113 A N 0.199 123.110 122.820 0.151 0.000 2.594 113 A HA 0.509 4.844 4.320 0.025 0.000 0.301 113 A C -1.938 175.674 177.584 0.047 0.000 1.022 113 A CA -0.809 51.266 52.037 0.063 0.000 0.738 113 A CB 0.216 19.242 19.000 0.044 0.000 1.263 113 A HN 0.633 nan 8.150 nan 0.000 0.409 114 L N 2.088 123.321 121.223 0.016 0.000 2.456 114 L HA 0.331 4.686 4.340 0.025 0.000 0.257 114 L C -1.277 175.601 176.870 0.015 0.000 1.162 114 L CA -1.918 52.927 54.840 0.008 0.000 0.808 114 L CB 0.855 42.908 42.059 -0.009 0.000 1.136 114 L HN 0.553 nan 8.230 nan 0.000 0.466 115 P HA -0.182 nan 4.420 nan 0.000 0.217 115 P C 0.230 177.537 177.300 0.012 0.000 1.158 115 P CA 1.589 64.697 63.100 0.013 0.000 0.887 115 P CB 0.103 31.808 31.700 0.010 0.000 0.792 116 N N -1.863 116.843 118.700 0.010 0.000 2.251 116 N HA 0.099 4.854 4.740 0.025 0.000 0.217 116 N C -0.341 175.177 175.510 0.013 0.000 1.124 116 N CA -0.006 53.050 53.050 0.010 0.000 0.843 116 N CB -0.044 38.447 38.487 0.006 0.000 1.024 116 N HN 0.012 nan 8.380 nan 0.000 0.501 117 S N 0.521 116.231 115.700 0.016 0.000 2.593 117 S HA 0.091 4.576 4.470 0.025 0.000 0.269 117 S C 0.218 174.835 174.600 0.029 0.000 1.334 117 S CA -0.266 57.947 58.200 0.022 0.000 1.015 117 S CB 1.282 64.495 63.200 0.021 0.000 0.912 117 S HN 0.292 nan 8.310 nan 0.000 0.541 118 E N 0.740 120.963 120.200 0.039 0.000 2.238 118 E HA 0.623 4.988 4.350 0.025 0.000 0.267 118 E C -1.781 174.852 176.600 0.055 0.000 0.887 118 E CA -0.685 55.750 56.400 0.059 0.000 0.769 118 E CB 1.288 31.035 29.700 0.079 0.000 1.187 118 E HN 0.350 nan 8.360 nan 0.000 0.416 119 V N 4.565 124.506 119.914 0.045 0.000 2.760 119 V HA 0.511 4.646 4.120 0.025 0.000 0.309 119 V C -0.512 175.547 176.094 -0.059 0.000 1.077 119 V CA -0.836 61.464 62.300 -0.001 0.000 0.910 119 V CB 1.889 33.705 31.823 -0.012 0.000 1.008 119 V HN 0.754 nan 8.190 nan 0.000 0.424 120 M N 6.407 125.920 119.600 -0.146 0.000 2.446 120 M HA 0.694 5.189 4.480 0.025 0.000 0.294 120 M C -1.785 174.314 176.300 -0.335 0.000 1.158 120 M CA -0.525 54.567 55.300 -0.346 0.000 0.899 120 M CB 2.158 34.381 32.600 -0.628 0.000 1.687 120 M HN 0.817 nan 8.290 nan 0.000 0.455 121 I N 1.383 121.754 120.570 -0.332 0.000 2.785 121 I HA 0.774 4.959 4.170 0.025 0.000 0.302 121 I C -1.079 174.951 176.117 -0.146 0.000 1.069 121 I CA -0.542 60.634 61.300 -0.207 0.000 1.045 121 I CB 2.566 40.505 38.000 -0.101 0.000 1.236 121 I HN 0.974 nan 8.210 nan 0.000 0.429 122 H N 1.863 120.861 119.070 -0.120 0.000 2.917 122 H HA 0.414 4.985 4.556 0.025 0.000 0.269 122 H C -1.778 173.506 175.328 -0.072 0.000 1.488 122 H CA -1.192 54.792 56.048 -0.106 0.000 1.173 122 H CB 1.152 30.837 29.762 -0.128 0.000 1.868 122 H HN 0.783 nan 8.280 nan 0.000 0.600 123 Q N 0.439 120.190 119.800 -0.082 0.000 2.193 123 Q HA 0.559 4.914 4.340 0.025 0.000 0.246 123 Q C -2.779 173.045 176.000 -0.293 0.000 0.959 123 Q CA -2.010 53.711 55.803 -0.137 0.000 0.904 123 Q CB 1.623 30.300 28.738 -0.101 0.000 1.238 123 Q HN 0.305 nan 8.270 nan 0.000 0.469 124 P HA 0.033 nan 4.420 nan 0.000 0.268 124 P C -1.064 176.118 177.300 -0.196 0.000 1.208 124 P CA 0.225 63.218 63.100 -0.179 0.000 0.777 124 P CB 0.429 32.059 31.700 -0.117 0.000 0.875 125 L N 1.095 122.219 121.223 -0.165 0.000 2.341 125 L HA 0.885 5.240 4.340 0.025 0.000 0.267 125 L C 0.723 177.546 176.870 -0.078 0.000 1.009 125 L CA -0.314 54.450 54.840 -0.128 0.000 0.819 125 L CB 2.233 44.215 42.059 -0.129 0.000 1.323 125 L HN 0.581 nan 8.230 nan 0.000 0.425 126 G N 0.132 108.896 108.800 -0.061 0.000 2.427 126 G HA2 0.635 4.610 3.960 0.025 0.000 0.306 126 G HA3 0.635 4.610 3.960 0.025 0.000 0.306 126 G C -1.604 173.275 174.900 -0.035 0.000 1.280 126 G CA 0.040 45.114 45.100 -0.044 0.000 0.837 126 G HN 0.884 nan 8.290 nan 0.000 0.482 127 G N -1.821 106.962 108.800 -0.028 0.000 2.684 127 G HA2 0.970 4.945 3.960 0.025 0.000 0.290 127 G HA3 0.970 4.945 3.960 0.025 0.000 0.290 127 G C -1.174 173.715 174.900 -0.020 0.000 1.425 127 G CA 0.335 45.422 45.100 -0.022 0.000 0.822 127 G HN 2.010 nan 8.290 nan 0.000 0.482 128 A N -0.236 122.574 122.820 -0.017 0.000 2.566 128 A HA 0.841 5.176 4.320 0.025 0.000 0.297 128 A C -1.195 176.382 177.584 -0.012 0.000 1.059 128 A CA -0.470 51.558 52.037 -0.014 0.000 0.691 128 A CB 2.317 21.308 19.000 -0.015 0.000 1.282 128 A HN 0.759 nan 8.150 nan 0.000 0.401 129 Q N -0.203 119.591 119.800 -0.010 0.000 2.416 129 Q HA 0.745 5.100 4.340 0.025 0.000 0.281 129 Q C 0.108 176.103 176.000 -0.008 0.000 1.067 129 Q CA 0.754 56.552 55.803 -0.009 0.000 0.809 129 Q CB 2.326 31.060 28.738 -0.008 0.000 1.418 129 Q HN 2.577 nan 8.270 nan 0.000 0.411 130 G N 1.004 109.800 108.800 -0.007 0.000 2.341 130 G HA2 -0.125 3.850 3.960 0.025 0.000 0.196 130 G HA3 -0.125 3.850 3.960 0.025 0.000 0.196 130 G C -1.212 173.684 174.900 -0.006 0.000 1.231 130 G CA -0.810 44.286 45.100 -0.006 0.000 1.155 130 G HN 0.552 nan 8.290 nan 0.000 0.529 131 Q N 0.271 120.067 119.800 -0.006 0.000 2.373 131 Q HA 0.502 4.857 4.340 0.025 0.000 0.255 131 Q C 1.760 177.757 176.000 -0.006 0.000 0.980 131 Q CA 0.118 55.918 55.803 -0.005 0.000 0.882 131 Q CB 1.355 30.090 28.738 -0.005 0.000 1.249 131 Q HN 1.242 nan 8.270 nan 0.000 0.438 132 A N 2.275 125.092 122.820 -0.006 0.000 1.940 132 A HA -0.250 4.085 4.320 0.025 0.000 0.221 132 A C 1.996 179.576 177.584 -0.006 0.000 1.190 132 A CA 2.504 54.537 52.037 -0.006 0.000 0.647 132 A CB -0.822 18.175 19.000 -0.005 0.000 0.821 132 A HN 0.839 nan 8.150 nan 0.000 0.457 133 T N -0.429 114.122 114.554 -0.006 0.000 2.867 133 T HA -0.105 4.260 4.350 0.025 0.000 0.268 133 T C 1.717 176.413 174.700 -0.007 0.000 1.057 133 T CA 1.601 63.697 62.100 -0.006 0.000 1.136 133 T CB -0.193 68.672 68.868 -0.005 0.000 0.874 133 T HN 0.704 nan 8.240 nan 0.000 0.466 134 E N 0.524 120.720 120.200 -0.007 0.000 2.076 134 E HA 0.047 4.412 4.350 0.025 0.000 0.190 134 E C 2.073 178.668 176.600 -0.009 0.000 0.979 134 E CA 0.675 57.070 56.400 -0.008 0.000 0.807 134 E CB -0.152 29.543 29.700 -0.007 0.000 0.761 134 E HN 0.465 nan 8.360 nan 0.000 0.454 135 I N 1.222 121.786 120.570 -0.009 0.000 2.493 135 I HA -0.212 3.973 4.170 0.025 0.000 0.254 135 I C 2.480 178.590 176.117 -0.012 0.000 1.160 135 I CA 0.895 62.188 61.300 -0.011 0.000 1.445 135 I CB -0.144 37.849 38.000 -0.010 0.000 1.086 135 I HN 0.139 nan 8.210 nan 0.000 0.433 136 E N 1.579 121.772 120.200 -0.010 0.000 2.028 136 E HA -0.186 4.179 4.350 0.025 0.000 0.191 136 E C 2.379 178.972 176.600 -0.011 0.000 0.988 136 E CA 1.160 57.554 56.400 -0.010 0.000 0.799 136 E CB 0.037 29.732 29.700 -0.008 0.000 0.755 136 E HN 0.438 nan 8.360 nan 0.000 0.447 137 I N 1.070 121.634 120.570 -0.011 0.000 2.248 137 I HA -0.308 3.877 4.170 0.025 0.000 0.248 137 I C 2.550 178.659 176.117 -0.014 0.000 1.107 137 I CA 1.129 62.423 61.300 -0.011 0.000 1.373 137 I CB -0.377 37.617 38.000 -0.010 0.000 1.055 137 I HN 0.157 nan 8.210 nan 0.000 0.418 138 A N 0.707 123.518 122.820 -0.015 0.000 1.897 138 A HA -0.060 4.275 4.320 0.025 0.000 0.215 138 A C 2.584 180.156 177.584 -0.021 0.000 1.181 138 A CA 1.564 53.590 52.037 -0.018 0.000 0.620 138 A CB -0.780 18.209 19.000 -0.018 0.000 0.821 138 A HN 0.408 nan 8.150 nan 0.000 0.443 139 A N 0.028 122.837 122.820 -0.019 0.000 1.908 139 A HA -0.184 4.151 4.320 0.025 0.000 0.218 139 A C 2.117 179.689 177.584 -0.021 0.000 1.181 139 A CA 1.856 53.881 52.037 -0.020 0.000 0.627 139 A CB -0.432 18.558 19.000 -0.017 0.000 0.818 139 A HN 0.544 nan 8.150 nan 0.000 0.445 140 K N -0.925 119.465 120.400 -0.017 0.000 2.057 140 K HA -0.142 4.193 4.320 0.025 0.000 0.206 140 K C 2.386 178.974 176.600 -0.019 0.000 1.050 140 K CA 1.454 57.731 56.287 -0.016 0.000 0.935 140 K CB -0.166 32.326 32.500 -0.013 0.000 0.715 140 K HN 0.514 nan 8.250 nan 0.000 0.439 141 R N 1.147 121.635 120.500 -0.021 0.000 2.062 141 R HA -0.131 4.224 4.340 0.025 0.000 0.231 141 R C 2.290 178.571 176.300 -0.031 0.000 1.136 141 R CA 1.137 57.223 56.100 -0.024 0.000 0.948 141 R CB -0.370 29.916 30.300 -0.023 0.000 0.845 141 R HN 0.050 nan 8.270 nan 0.000 0.430 142 I N 1.209 121.759 120.570 -0.034 0.000 2.118 142 I HA -0.274 3.911 4.170 0.025 0.000 0.241 142 I C 1.894 177.985 176.117 -0.044 0.000 1.070 142 I CA 1.622 62.896 61.300 -0.043 0.000 1.327 142 I CB -0.239 37.735 38.000 -0.043 0.000 1.034 142 I HN 0.282 nan 8.210 nan 0.000 0.405 143 L N -0.781 120.420 121.223 -0.035 0.000 2.131 143 L HA -0.208 4.147 4.340 0.025 0.000 0.210 143 L C 2.516 179.368 176.870 -0.031 0.000 1.092 143 L CA 0.978 55.798 54.840 -0.032 0.000 0.759 143 L CB -0.640 41.404 42.059 -0.025 0.000 0.903 143 L HN 0.310 nan 8.230 nan 0.000 0.435 144 L N -0.448 120.757 121.223 -0.029 0.000 2.093 144 L HA -0.199 4.156 4.340 0.025 0.000 0.208 144 L C 2.468 179.317 176.870 -0.036 0.000 1.085 144 L CA 1.148 55.973 54.840 -0.026 0.000 0.755 144 L CB -0.154 41.892 42.059 -0.021 0.000 0.904 144 L HN 0.290 nan 8.230 nan 0.000 0.435 145 L N -0.792 120.402 121.223 -0.048 0.000 2.093 145 L HA -0.205 4.150 4.340 0.025 0.000 0.208 145 L C 2.729 179.552 176.870 -0.078 0.000 1.085 145 L CA 0.928 55.727 54.840 -0.069 0.000 0.755 145 L CB -0.650 41.361 42.059 -0.080 0.000 0.904 145 L HN 0.290 nan 8.230 nan 0.000 0.435 146 R N 0.601 121.062 120.500 -0.065 0.000 2.159 146 R HA -0.224 4.131 4.340 0.025 0.000 0.237 146 R C 1.488 177.765 176.300 -0.039 0.000 1.131 146 R CA 2.090 58.154 56.100 -0.059 0.000 0.982 146 R CB -0.188 30.082 30.300 -0.050 0.000 0.868 146 R HN 0.376 nan 8.270 nan 0.000 0.453 147 D N -0.255 120.126 120.400 -0.032 0.000 2.137 147 D HA -0.089 4.566 4.640 0.025 0.000 0.202 147 D C 1.899 178.193 176.300 -0.010 0.000 0.970 147 D CA 0.980 54.971 54.000 -0.015 0.000 0.837 147 D CB 0.209 41.002 40.800 -0.012 0.000 0.981 147 D HN 0.136 nan 8.370 nan 0.000 0.475 148 K N 0.001 120.387 120.400 -0.024 0.000 2.155 148 K HA -0.033 4.302 4.320 0.025 0.000 0.203 148 K C 1.940 178.530 176.600 -0.016 0.000 1.052 148 K CA 0.567 56.844 56.287 -0.016 0.000 0.948 148 K CB 0.066 32.549 32.500 -0.028 0.000 0.728 148 K HN 0.153 nan 8.250 nan 0.000 0.448 149 L N 0.997 122.177 121.223 -0.071 0.000 2.056 149 L HA -0.176 4.179 4.340 0.025 0.000 0.207 149 L C 1.899 178.817 176.870 0.081 0.000 1.078 149 L CA 0.968 55.746 54.840 -0.103 0.000 0.749 149 L CB -0.489 41.426 42.059 -0.241 0.000 0.901 149 L HN 0.225 nan 8.230 nan 0.000 0.433 150 N N 0.320 119.046 118.700 0.044 0.000 2.244 150 N HA -0.148 4.607 4.740 0.025 0.000 0.183 150 N C 1.695 177.250 175.510 0.074 0.000 1.016 150 N CA 1.109 54.201 53.050 0.070 0.000 0.866 150 N CB -0.106 38.404 38.487 0.039 0.000 0.980 150 N HN 0.330 nan 8.380 nan 0.000 0.430 151 K N 0.136 120.572 120.400 0.058 0.000 2.155 151 K HA 0.053 4.388 4.320 0.025 0.000 0.203 151 K C 1.784 178.420 176.600 0.060 0.000 1.052 151 K CA 0.545 56.862 56.287 0.049 0.000 0.948 151 K CB 0.155 32.677 32.500 0.037 0.000 0.728 151 K HN -0.017 nan 8.250 nan 0.000 0.448 152 V N 1.667 121.637 119.914 0.093 0.000 2.488 152 V HA -0.158 3.977 4.120 0.025 0.000 0.246 152 V C 2.168 178.273 176.094 0.018 0.000 1.046 152 V CA 1.105 63.446 62.300 0.068 0.000 1.053 152 V CB -0.322 31.555 31.823 0.090 0.000 0.679 152 V HN 0.289 nan 8.190 nan 0.000 0.458 153 L N 0.389 121.670 121.223 0.098 0.000 2.013 153 L HA -0.235 4.120 4.340 0.025 0.000 0.212 153 L C 2.594 179.475 176.870 0.019 0.000 1.073 153 L CA 2.003 56.876 54.840 0.054 0.000 0.753 153 L CB -0.524 41.636 42.059 0.168 0.000 0.890 153 L HN 0.402 nan 8.230 nan 0.000 0.432 154 A N -0.939 121.899 122.820 0.029 0.000 2.067 154 A HA -0.192 4.143 4.320 0.025 0.000 0.219 154 A C 1.980 179.553 177.584 -0.018 0.000 1.158 154 A CA 1.402 53.437 52.037 -0.003 0.000 0.661 154 A CB -0.305 18.698 19.000 0.005 0.000 0.801 154 A HN 0.538 nan 8.150 nan 0.000 0.452 155 E N -0.989 119.207 120.200 -0.007 0.000 2.250 155 E HA -0.015 4.350 4.350 0.025 0.000 0.192 155 E C 2.100 178.688 176.600 -0.020 0.000 0.986 155 E CA 0.130 56.525 56.400 -0.007 0.000 0.849 155 E CB 0.048 29.757 29.700 0.014 0.000 0.797 155 E HN 0.350 nan 8.360 nan 0.000 0.482 156 R N 0.198 120.678 120.500 -0.033 0.000 2.100 156 R HA -0.017 4.338 4.340 0.025 0.000 0.220 156 R C 2.480 178.751 176.300 -0.049 0.000 1.091 156 R CA 1.677 57.749 56.100 -0.046 0.000 0.986 156 R CB -0.621 29.627 30.300 -0.087 0.000 0.888 156 R HN 0.269 nan 8.270 nan 0.000 0.444 157 T N -3.313 111.209 114.554 -0.053 0.000 3.009 157 T HA 0.128 4.493 4.350 0.025 0.000 0.258 157 T C 1.542 176.181 174.700 -0.100 0.000 1.063 157 T CA 1.103 63.158 62.100 -0.074 0.000 1.139 157 T CB 0.279 69.087 68.868 -0.099 0.000 0.890 157 T HN 0.377 nan 8.240 nan 0.000 0.471 158 G N 0.679 109.428 108.800 -0.086 0.000 2.195 158 G HA2 -0.210 3.765 3.960 0.025 0.000 0.246 158 G HA3 -0.210 3.765 3.960 0.025 0.000 0.246 158 G C 0.056 174.892 174.900 -0.105 0.000 0.984 158 G CA -0.051 45.000 45.100 -0.081 0.000 0.633 158 G HN 0.634 nan 8.290 nan 0.000 0.525 159 Q N 1.273 120.980 119.800 -0.154 0.000 2.394 159 Q HA 0.364 4.719 4.340 0.025 0.000 0.248 159 Q C -2.045 173.895 176.000 -0.101 0.000 0.992 159 Q CA -1.021 54.670 55.803 -0.186 0.000 0.888 159 Q CB 1.047 29.583 28.738 -0.337 0.000 1.257 159 Q HN 0.383 nan 8.270 nan 0.000 0.462 160 P HA 0.017 nan 4.420 nan 0.000 0.278 160 P C 0.649 177.937 177.300 -0.021 0.000 1.238 160 P CA -0.373 62.703 63.100 -0.040 0.000 0.794 160 P CB 0.843 32.524 31.700 -0.031 0.000 0.955 161 L N 2.608 123.828 121.223 -0.006 0.000 2.043 161 L HA -0.212 4.143 4.340 0.025 0.000 0.212 161 L C 2.330 179.209 176.870 0.015 0.000 1.075 161 L CA 2.118 56.963 54.840 0.009 0.000 0.752 161 L CB -1.419 40.646 42.059 0.010 0.000 0.891 161 L HN 0.382 nan 8.230 nan 0.000 0.432 162 E N -1.011 119.195 120.200 0.010 0.000 2.130 162 E HA -0.194 4.171 4.350 0.025 0.000 0.196 162 E C 2.041 178.656 176.600 0.024 0.000 0.998 162 E CA 1.685 58.093 56.400 0.014 0.000 0.806 162 E CB -0.210 29.495 29.700 0.008 0.000 0.738 162 E HN 0.421 nan 8.360 nan 0.000 0.459 163 V N 0.636 120.565 119.914 0.024 0.000 2.323 163 V HA -0.227 3.908 4.120 0.025 0.000 0.244 163 V C 2.263 178.411 176.094 0.090 0.000 1.041 163 V CA 1.398 63.728 62.300 0.049 0.000 1.025 163 V CB -0.463 31.375 31.823 0.025 0.000 0.656 163 V HN 0.311 nan 8.190 nan 0.000 0.451 164 I N 0.485 121.107 120.570 0.087 0.000 2.163 164 I HA -0.252 3.933 4.170 0.025 0.000 0.243 164 I C 2.566 178.732 176.117 0.082 0.000 1.085 164 I CA 1.817 63.189 61.300 0.121 0.000 1.347 164 I CB -1.341 36.716 38.000 0.096 0.000 1.044 164 I HN 0.491 nan 8.210 nan 0.000 0.408 165 E N 0.635 120.867 120.200 0.053 0.000 2.033 165 E HA -0.287 4.078 4.350 0.025 0.000 0.199 165 E C 2.303 178.922 176.600 0.032 0.000 1.011 165 E CA 1.695 58.115 56.400 0.034 0.000 0.815 165 E CB -0.383 29.330 29.700 0.022 0.000 0.755 165 E HN 0.455 nan 8.360 nan 0.000 0.451 166 R N 1.111 121.633 120.500 0.036 0.000 2.092 166 R HA -0.149 4.206 4.340 0.025 0.000 0.231 166 R C 1.338 177.659 176.300 0.035 0.000 1.119 166 R CA 1.787 57.906 56.100 0.031 0.000 0.970 166 R CB 0.005 30.325 30.300 0.032 0.000 0.864 166 R HN 0.017 nan 8.270 nan 0.000 0.440 167 D N -0.142 120.291 120.400 0.054 0.000 2.371 167 D HA -0.065 4.590 4.640 0.025 0.000 0.221 167 D C 0.847 177.154 176.300 0.011 0.000 0.986 167 D CA 1.470 55.497 54.000 0.044 0.000 0.899 167 D CB 0.352 41.209 40.800 0.096 0.000 0.902 167 D HN 0.477 nan 8.370 nan 0.000 0.530 168 T N -3.273 111.294 114.554 0.022 0.000 3.129 168 T HA 0.081 4.446 4.350 0.025 0.000 0.267 168 T C 1.131 175.836 174.700 0.008 0.000 1.018 168 T CA -0.399 61.710 62.100 0.015 0.000 0.903 168 T CB 0.524 69.410 68.868 0.031 0.000 1.067 168 T HN -0.226 nan 8.240 nan 0.000 0.549 169 D N 1.688 122.091 120.400 0.005 0.000 2.218 169 D HA -0.014 4.641 4.640 0.025 0.000 0.204 169 D C 0.970 177.267 176.300 -0.005 0.000 0.976 169 D CA 0.995 54.994 54.000 -0.003 0.000 0.853 169 D CB 0.350 41.152 40.800 0.002 0.000 0.939 169 D HN 0.444 nan 8.370 nan 0.000 0.481 170 R N -0.575 119.927 120.500 0.003 0.000 2.810 170 R HA 0.237 4.592 4.340 0.025 0.000 0.266 170 R C -1.165 175.140 176.300 0.009 0.000 1.061 170 R CA -0.891 55.216 56.100 0.012 0.000 0.943 170 R CB 0.779 31.091 30.300 0.020 0.000 1.237 170 R HN -0.062 nan 8.270 nan 0.000 0.459 171 D N 1.765 122.174 120.400 0.014 0.000 2.487 171 D HA -0.035 4.620 4.640 0.025 0.000 0.243 171 D C -0.400 175.782 176.300 -0.197 0.000 1.154 171 D CA 0.908 54.836 54.000 -0.119 0.000 0.876 171 D CB 0.329 41.072 40.800 -0.095 0.000 1.161 171 D HN 0.348 nan 8.370 nan 0.000 0.478 172 N N 2.788 121.269 118.700 -0.364 0.000 2.573 172 N HA 0.175 4.930 4.740 0.025 0.000 0.262 172 N C -1.170 174.105 175.510 -0.393 0.000 1.029 172 N CA -0.550 52.343 53.050 -0.262 0.000 0.882 172 N CB 0.482 38.856 38.487 -0.188 0.000 1.204 172 N HN 0.048 nan 8.380 nan 0.000 0.519 173 F N 2.355 122.264 119.950 -0.069 0.000 2.410 173 F HA 0.400 4.942 4.527 0.025 0.000 0.348 173 F C 0.613 176.367 175.800 -0.076 0.000 1.106 173 F CA -0.257 57.702 58.000 -0.069 0.000 1.163 173 F CB 1.177 40.148 39.000 -0.047 0.000 1.129 173 F HN 0.120 nan 8.300 nan 0.000 0.516 174 K N 1.666 122.107 120.400 0.068 0.000 2.371 174 K HA 0.464 4.799 4.320 0.025 0.000 0.251 174 K C -0.465 176.155 176.600 0.035 0.000 0.934 174 K CA -0.889 55.404 56.287 0.010 0.000 0.798 174 K CB 2.153 34.604 32.500 -0.083 0.000 1.204 174 K HN 0.704 nan 8.250 nan 0.000 0.427 175 S N 0.638 116.355 115.700 0.028 0.000 2.624 175 S HA 0.226 4.711 4.470 0.025 0.000 0.263 175 S C 1.240 175.854 174.600 0.022 0.000 1.287 175 S CA -0.129 58.087 58.200 0.027 0.000 0.990 175 S CB 1.355 64.568 63.200 0.021 0.000 0.950 175 S HN 0.696 nan 8.310 nan 0.000 0.561 176 A N 0.442 123.276 122.820 0.022 0.000 1.972 176 A HA -0.053 4.282 4.320 0.025 0.000 0.219 176 A C 2.066 179.664 177.584 0.023 0.000 1.169 176 A CA 1.485 53.536 52.037 0.022 0.000 0.635 176 A CB -0.950 18.063 19.000 0.022 0.000 0.810 176 A HN 0.939 nan 8.150 nan 0.000 0.446 177 E N -0.231 119.982 120.200 0.022 0.000 2.072 177 E HA -0.155 4.210 4.350 0.025 0.000 0.190 177 E C 1.826 178.445 176.600 0.033 0.000 0.982 177 E CA 1.180 57.594 56.400 0.024 0.000 0.803 177 E CB -0.172 29.541 29.700 0.021 0.000 0.755 177 E HN 0.730 nan 8.360 nan 0.000 0.453 178 E N 0.602 120.821 120.200 0.032 0.000 2.338 178 E HA -0.125 4.240 4.350 0.025 0.000 0.197 178 E C 1.854 178.487 176.600 0.056 0.000 1.007 178 E CA 0.628 57.052 56.400 0.041 0.000 0.849 178 E CB 0.014 29.724 29.700 0.017 0.000 0.774 178 E HN 0.207 nan 8.360 nan 0.000 0.506 179 A N 1.179 124.024 122.820 0.041 0.000 1.874 179 A HA -0.091 4.244 4.320 0.025 0.000 0.214 179 A C 2.120 179.750 177.584 0.077 0.000 1.189 179 A CA 0.590 52.658 52.037 0.052 0.000 0.615 179 A CB -0.422 18.596 19.000 0.028 0.000 0.830 179 A HN 0.233 nan 8.150 nan 0.000 0.443 180 L N 0.500 121.752 121.223 0.047 0.000 2.012 180 L HA -0.175 4.180 4.340 0.025 0.000 0.210 180 L C 2.034 178.929 176.870 0.042 0.000 1.073 180 L CA 2.592 57.450 54.840 0.030 0.000 0.748 180 L CB -0.818 41.250 42.059 0.014 0.000 0.891 180 L HN 0.531 nan 8.230 nan 0.000 0.431 181 E N -1.875 118.361 120.200 0.060 0.000 2.150 181 E HA -0.254 4.111 4.350 0.025 0.000 0.193 181 E C 1.894 178.547 176.600 0.087 0.000 0.985 181 E CA 1.281 57.718 56.400 0.061 0.000 0.814 181 E CB -0.253 29.486 29.700 0.064 0.000 0.752 181 E HN 0.614 nan 8.360 nan 0.000 0.466 182 Y N -0.015 120.280 120.300 -0.009 0.000 2.516 182 Y HA 0.029 4.594 4.550 0.025 0.000 0.291 182 Y C 1.487 177.378 175.900 -0.014 0.000 1.131 182 Y CA 1.235 59.330 58.100 -0.009 0.000 1.281 182 Y CB 0.593 39.050 38.460 -0.006 0.000 1.013 182 Y HN 0.098 nan 8.280 nan 0.000 0.554 183 G N -0.609 108.227 108.800 0.061 0.000 2.159 183 G HA2 -0.266 3.709 3.960 0.025 0.000 0.227 183 G HA3 -0.266 3.709 3.960 0.025 0.000 0.227 183 G C 0.900 175.820 174.900 0.035 0.000 0.986 183 G CA 0.353 45.450 45.100 -0.005 0.000 0.651 183 G HN 0.388 nan 8.290 nan 0.000 0.523 184 L N 0.235 121.522 121.223 0.106 0.000 2.156 184 L HA 0.316 4.671 4.340 0.025 0.000 0.208 184 L C 1.851 178.731 176.870 0.017 0.000 1.095 184 L CA 1.560 56.445 54.840 0.074 0.000 0.770 184 L CB -0.322 41.796 42.059 0.097 0.000 0.914 184 L HN 0.662 nan 8.230 nan 0.000 0.439 185 I N -5.684 114.889 120.570 0.005 0.000 3.294 185 I HA 0.386 4.571 4.170 0.025 0.000 0.311 185 I C -0.260 175.815 176.117 -0.069 0.000 1.111 185 I CA -0.759 60.520 61.300 -0.035 0.000 0.976 185 I CB 1.873 39.859 38.000 -0.024 0.000 1.260 185 I HN -0.247 nan 8.210 nan 0.000 0.474 186 D N 0.177 120.493 120.400 -0.139 0.000 2.473 186 D HA 0.190 4.845 4.640 0.025 0.000 0.230 186 D C -0.158 176.042 176.300 -0.166 0.000 1.097 186 D CA 0.617 54.523 54.000 -0.158 0.000 0.861 186 D CB 1.160 41.836 40.800 -0.207 0.000 1.114 186 D HN 0.488 nan 8.370 nan 0.000 0.500 187 K N 0.779 121.062 120.400 -0.196 0.000 2.572 187 K HA 0.327 4.662 4.320 0.025 0.000 0.263 187 K C -1.762 174.832 176.600 -0.009 0.000 0.932 187 K CA -0.489 55.731 56.287 -0.111 0.000 0.838 187 K CB 1.838 34.252 32.500 -0.143 0.000 1.366 187 K HN -0.205 nan 8.250 nan 0.000 0.425 188 I N 4.584 125.175 120.570 0.035 0.000 2.385 188 I HA 0.275 4.460 4.170 0.025 0.000 0.294 188 I C -0.202 175.970 176.117 0.092 0.000 0.988 188 I CA -1.006 60.332 61.300 0.064 0.000 1.265 188 I CB 1.206 39.227 38.000 0.035 0.000 1.388 188 I HN 0.392 nan 8.210 nan 0.000 0.480 189 L N 6.151 127.432 121.223 0.097 0.000 2.260 189 L HA 0.270 4.625 4.340 0.025 0.000 0.289 189 L C 1.082 177.968 176.870 0.026 0.000 1.057 189 L CA -0.123 54.755 54.840 0.064 0.000 0.811 189 L CB 1.081 43.150 42.059 0.017 0.000 1.184 189 L HN 0.794 nan 8.230 nan 0.000 0.429 190 T N -1.964 112.604 114.554 0.023 0.000 3.395 190 T HA 0.235 4.600 4.350 0.025 0.000 0.230 190 T C 0.471 175.174 174.700 0.005 0.000 0.958 190 T CA 0.609 62.717 62.100 0.013 0.000 1.377 190 T CB 0.283 69.160 68.868 0.015 0.000 1.124 190 T HN 0.662 nan 8.240 nan 0.000 0.425 191 H N 0.000 119.074 119.070 0.006 0.000 2.539 191 H HA 0.000 4.571 4.556 0.025 0.000 0.296 191 H CA 0.000 56.049 56.048 0.002 0.000 1.023 191 H CB 0.000 29.762 29.762 0.001 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496