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_B 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 0.000 176.323 176.300 0.039 0.000 2.045 18 D CA 0.000 54.037 54.000 0.062 0.000 0.868 18 D CB 0.000 40.865 40.800 0.109 0.000 0.688 19 I N 1.426 122.000 120.570 0.007 0.000 2.439 19 I HA 0.023 4.194 4.170 0.001 0.000 0.251 19 I C 1.089 177.100 176.117 -0.176 0.000 1.139 19 I CA 1.422 62.645 61.300 -0.128 0.000 1.438 19 I CB -0.326 37.517 38.000 -0.261 0.000 1.085 19 I HN 0.520 nan 8.210 nan 0.000 0.427 20 Y N -0.163 120.146 120.300 0.015 0.000 2.516 20 Y HA -0.031 4.520 4.550 0.001 0.000 0.291 20 Y C 2.636 178.540 175.900 0.006 0.000 1.131 20 Y CA 1.041 59.149 58.100 0.013 0.000 1.281 20 Y CB -0.633 37.834 38.460 0.012 0.000 1.013 20 Y HN 0.082 nan 8.280 nan 0.000 0.554 21 S N -0.133 115.644 115.700 0.129 0.000 2.402 21 S HA -0.173 4.298 4.470 0.001 0.000 0.229 21 S C 1.991 176.622 174.600 0.051 0.000 1.021 21 S CA 1.126 59.371 58.200 0.075 0.000 0.974 21 S CB -0.190 63.040 63.200 0.050 0.000 0.800 21 S HN 0.300 nan 8.310 nan 0.000 0.484 22 R N 1.392 121.908 120.500 0.027 0.000 2.189 22 R HA 0.169 4.510 4.340 0.001 0.000 0.223 22 R C 1.739 178.048 176.300 0.014 0.000 1.092 22 R CA 0.942 57.049 56.100 0.011 0.000 0.989 22 R CB -0.497 29.795 30.300 -0.013 0.000 0.876 22 R HN 0.382 nan 8.270 nan 0.000 0.457 23 L N -0.704 120.533 121.223 0.023 0.000 2.162 23 L HA 0.008 4.349 4.340 0.001 0.000 0.205 23 L C 1.765 178.651 176.870 0.026 0.000 1.086 23 L CA 0.326 55.178 54.840 0.021 0.000 0.778 23 L CB -0.301 41.781 42.059 0.038 0.000 0.928 23 L HN 0.216 nan 8.230 nan 0.000 0.446 24 L N 0.262 121.521 121.223 0.059 0.000 2.291 24 L HA -0.126 4.215 4.340 0.001 0.000 0.214 24 L C 2.316 179.239 176.870 0.088 0.000 1.120 24 L CA 1.497 56.384 54.840 0.078 0.000 0.799 24 L CB -0.427 41.695 42.059 0.106 0.000 0.925 24 L HN 0.006 nan 8.230 nan 0.000 0.446 25 K N -0.001 120.441 120.400 0.070 0.000 2.147 25 K HA -0.127 4.194 4.320 0.001 0.000 0.205 25 K C 0.739 177.361 176.600 0.036 0.000 1.049 25 K CA 1.629 57.955 56.287 0.064 0.000 0.936 25 K CB -0.141 32.387 32.500 0.046 0.000 0.722 25 K HN 0.368 nan 8.250 nan 0.000 0.446 26 D N -0.628 119.785 120.400 0.021 0.000 2.463 26 D HA 0.190 4.830 4.640 0.001 0.000 0.224 26 D C -0.802 175.492 176.300 -0.010 0.000 1.174 26 D CA -0.045 53.957 54.000 0.004 0.000 0.829 26 D CB 0.329 41.130 40.800 0.003 0.000 0.993 26 D HN 0.081 nan 8.370 nan 0.000 0.497 27 R N 0.076 120.574 120.500 -0.005 0.000 3.418 27 R HA -0.147 4.193 4.340 0.001 0.000 0.274 27 R C -0.757 175.505 176.300 -0.062 0.000 1.108 27 R CA 0.451 56.538 56.100 -0.020 0.000 0.741 27 R CB -2.294 27.990 30.300 -0.027 0.000 1.223 27 R HN 0.331 nan 8.270 nan 0.000 0.434 28 I N 1.189 121.707 120.570 -0.086 0.000 2.465 28 I HA 0.476 4.646 4.170 0.001 0.000 0.291 28 I C 0.370 176.398 176.117 -0.148 0.000 1.014 28 I CA -0.966 60.205 61.300 -0.215 0.000 1.093 28 I CB 1.870 39.679 38.000 -0.320 0.000 1.267 28 I HN 0.021 nan 8.210 nan 0.000 0.431 29 I N 5.931 126.396 120.570 -0.176 0.000 2.474 29 I HA 0.412 4.583 4.170 0.001 0.000 0.294 29 I C -0.404 175.680 176.117 -0.054 0.000 1.005 29 I CA -0.652 60.608 61.300 -0.066 0.000 1.113 29 I CB 1.966 39.951 38.000 -0.025 0.000 1.289 29 I HN 0.391 nan 8.210 nan 0.000 0.436 30 M N 6.703 126.319 119.600 0.027 0.000 2.066 30 M HA 0.308 4.789 4.480 0.001 0.000 0.340 30 M C -1.136 175.181 176.300 0.028 0.000 1.053 30 M CA -0.852 54.502 55.300 0.091 0.000 0.983 30 M CB 1.372 34.094 32.600 0.204 0.000 1.520 30 M HN 0.328 nan 8.290 nan 0.000 0.428 31 L N 5.038 126.301 121.223 0.067 0.000 2.353 31 L HA 0.593 4.934 4.340 0.001 0.000 0.269 31 L C 0.195 177.095 176.870 0.050 0.000 1.085 31 L CA 0.220 55.084 54.840 0.040 0.000 0.938 31 L CB 0.552 42.646 42.059 0.058 0.000 1.312 31 L HN 0.740 nan 8.230 nan 0.000 0.429 32 G N 2.599 111.410 108.800 0.017 0.000 4.928 32 G HA2 0.520 4.480 3.960 0.001 0.000 0.321 32 G HA3 0.520 4.480 3.960 0.001 0.000 0.321 32 G C -0.537 174.370 174.900 0.012 0.000 1.455 32 G CA 0.412 45.531 45.100 0.032 0.000 1.081 32 G HN 0.806 nan 8.290 nan 0.000 0.569 33 S N -1.090 114.618 115.700 0.012 0.000 2.615 33 S HA 0.757 5.228 4.470 0.001 0.000 0.268 33 S C -0.081 174.527 174.600 0.014 0.000 1.146 33 S CA -0.223 57.982 58.200 0.008 0.000 0.818 33 S CB 0.989 64.183 63.200 -0.009 0.000 1.111 33 S HN 1.353 nan 8.310 nan 0.000 0.465 34 A N 0.858 123.686 122.820 0.014 0.000 2.507 34 A HA 0.539 4.859 4.320 0.001 0.000 0.235 34 A C 0.135 177.728 177.584 0.016 0.000 1.070 34 A CA -0.244 51.803 52.037 0.016 0.000 0.768 34 A CB -0.564 18.445 19.000 0.015 0.000 1.011 34 A HN 0.796 nan 8.150 nan 0.000 0.502 35 I N 2.253 122.835 120.570 0.020 0.000 2.315 35 I HA 0.330 4.500 4.170 0.001 0.000 0.291 35 I C -0.585 175.541 176.117 0.015 0.000 1.006 35 I CA -0.357 60.956 61.300 0.021 0.000 1.265 35 I CB 1.083 39.103 38.000 0.033 0.000 1.387 35 I HN 0.822 nan 8.210 nan 0.000 0.475 36 D N 3.777 124.184 120.400 0.011 0.000 2.570 36 D HA 0.170 4.811 4.640 0.001 0.000 0.244 36 D C 0.136 176.440 176.300 0.006 0.000 1.178 36 D CA -0.614 53.390 54.000 0.007 0.000 0.881 36 D CB 1.209 42.011 40.800 0.003 0.000 1.453 36 D HN 0.247 nan 8.370 nan 0.000 0.447 37 D N 0.308 120.711 120.400 0.004 0.000 2.200 37 D HA -0.225 4.415 4.640 0.001 0.000 0.192 37 D C 1.261 177.562 176.300 0.001 0.000 1.008 37 D CA 1.559 55.561 54.000 0.003 0.000 0.872 37 D CB -0.115 40.685 40.800 0.000 0.000 0.923 37 D HN 0.376 nan 8.370 nan 0.000 0.447 38 N N -0.252 118.447 118.700 -0.002 0.000 2.028 38 N HA -0.112 4.629 4.740 0.001 0.000 0.194 38 N C 1.965 177.470 175.510 -0.008 0.000 1.050 38 N CA 0.854 53.900 53.050 -0.007 0.000 0.848 38 N CB -0.574 37.907 38.487 -0.009 0.000 1.038 38 N HN 0.001 nan 8.380 nan 0.000 0.423 39 V N 1.235 121.145 119.914 -0.007 0.000 2.370 39 V HA -0.285 3.836 4.120 0.001 0.000 0.252 39 V C 2.230 178.325 176.094 0.001 0.000 1.068 39 V CA 1.955 64.249 62.300 -0.009 0.000 1.061 39 V CB -1.122 30.698 31.823 -0.005 0.000 0.656 39 V HN 0.392 nan 8.190 nan 0.000 0.455 40 A N 0.482 123.308 122.820 0.009 0.000 1.858 40 A HA -0.231 4.089 4.320 0.001 0.000 0.216 40 A C 2.088 179.680 177.584 0.013 0.000 1.190 40 A CA 2.037 54.085 52.037 0.019 0.000 0.617 40 A CB -0.710 18.305 19.000 0.025 0.000 0.827 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 N N 0.215 118.918 118.700 0.004 0.000 2.036 41 N HA -0.162 4.578 4.740 0.001 0.000 0.195 41 N C 2.073 177.580 175.510 -0.004 0.000 1.037 41 N CA 1.730 54.779 53.050 -0.002 0.000 0.855 41 N CB -0.797 37.685 38.487 -0.007 0.000 1.033 41 N HN 0.484 nan 8.380 nan 0.000 0.423 42 S N 0.649 116.344 115.700 -0.009 0.000 2.359 42 S HA -0.024 4.446 4.470 0.001 0.000 0.224 42 S C 2.009 176.606 174.600 -0.005 0.000 1.035 42 S CA 0.762 58.953 58.200 -0.015 0.000 1.018 42 S CB -0.284 62.901 63.200 -0.026 0.000 0.876 42 S HN 0.255 nan 8.310 nan 0.000 0.448 43 I N 0.943 121.515 120.570 0.002 0.000 2.286 43 I HA -0.120 4.051 4.170 0.001 0.000 0.248 43 I C 2.276 178.407 176.117 0.023 0.000 1.115 43 I CA 0.817 62.125 61.300 0.014 0.000 1.392 43 I CB -0.410 37.602 38.000 0.021 0.000 1.065 43 I HN 0.208 nan 8.210 nan 0.000 0.418 44 V N 0.337 120.263 119.914 0.019 0.000 2.332 44 V HA -0.310 3.810 4.120 0.001 0.000 0.248 44 V C 2.544 178.650 176.094 0.020 0.000 1.055 44 V CA 2.239 64.549 62.300 0.017 0.000 1.038 44 V CB -0.539 31.287 31.823 0.004 0.000 0.651 44 V HN 0.394 nan 8.190 nan 0.000 0.450 45 S N -0.710 115.001 115.700 0.018 0.000 2.348 45 S HA -0.279 4.191 4.470 0.001 0.000 0.221 45 S C 1.966 176.612 174.600 0.077 0.000 1.033 45 S CA 1.712 59.930 58.200 0.031 0.000 1.010 45 S CB -0.369 62.834 63.200 0.005 0.000 0.891 45 S HN 0.672 nan 8.310 nan 0.000 0.442 46 Q N 0.568 120.409 119.800 0.069 0.000 2.152 46 Q HA -0.078 4.262 4.340 0.001 0.000 0.206 46 Q C 2.166 178.253 176.000 0.145 0.000 0.985 46 Q CA 1.071 56.949 55.803 0.126 0.000 0.863 46 Q CB -0.399 28.384 28.738 0.076 0.000 0.904 46 Q HN 0.460 nan 8.270 nan 0.000 0.422 47 L N 0.078 121.352 121.223 0.086 0.000 2.046 47 L HA -0.200 4.140 4.340 0.001 0.000 0.208 47 L C 2.157 179.070 176.870 0.072 0.000 1.077 47 L CA 0.972 55.851 54.840 0.065 0.000 0.747 47 L CB -0.217 41.870 42.059 0.047 0.000 0.896 47 L HN 0.288 nan 8.230 nan 0.000 0.432 48 L N -1.839 119.434 121.223 0.083 0.000 2.156 48 L HA -0.196 4.144 4.340 0.001 0.000 0.208 48 L C 2.439 179.374 176.870 0.108 0.000 1.095 48 L CA 0.782 55.670 54.840 0.080 0.000 0.770 48 L CB -0.456 41.637 42.059 0.055 0.000 0.914 48 L HN 0.204 nan 8.230 nan 0.000 0.439 49 F N 0.790 120.742 119.950 0.004 0.000 2.128 49 F HA -0.147 4.381 4.527 0.001 0.000 0.295 49 F C 2.143 177.947 175.800 0.006 0.000 1.100 49 F CA 1.382 59.385 58.000 0.004 0.000 1.260 49 F CB -0.178 38.822 39.000 0.000 0.000 1.009 49 F HN -0.148 nan 8.300 nan 0.000 0.476 50 L N -0.116 121.022 121.223 -0.142 0.000 2.141 50 L HA -0.152 4.188 4.340 0.001 0.000 0.209 50 L C 2.680 179.433 176.870 -0.195 0.000 1.094 50 L CA 1.110 55.809 54.840 -0.235 0.000 0.763 50 L CB -0.988 41.044 42.059 -0.045 0.000 0.908 50 L HN 0.278 nan 8.230 nan 0.000 0.437 51 A N -0.353 122.406 122.820 -0.102 0.000 1.968 51 A HA -0.015 4.305 4.320 0.001 0.000 0.217 51 A C 2.467 180.000 177.584 -0.085 0.000 1.169 51 A CA 1.284 53.283 52.037 -0.063 0.000 0.638 51 A CB -0.403 18.598 19.000 0.002 0.000 0.812 51 A HN 0.377 nan 8.150 nan 0.000 0.446 52 A N -0.086 122.664 122.820 -0.117 0.000 1.929 52 A HA -0.101 4.220 4.320 0.001 0.000 0.216 52 A C 1.870 179.358 177.584 -0.161 0.000 1.176 52 A CA 1.392 53.366 52.037 -0.105 0.000 0.628 52 A CB -0.396 18.562 19.000 -0.071 0.000 0.816 52 A HN 0.583 nan 8.150 nan 0.000 0.444 53 E N -1.062 118.961 120.200 -0.296 0.000 2.268 53 E HA -0.086 4.265 4.350 0.001 0.000 0.195 53 E C -0.481 176.025 176.600 -0.157 0.000 0.995 53 E CA 0.860 57.099 56.400 -0.270 0.000 0.836 53 E CB 0.180 29.627 29.700 -0.422 0.000 0.763 53 E HN 0.480 nan 8.360 nan 0.000 0.491 54 D N -1.375 118.945 120.400 -0.134 0.000 2.251 54 D HA 0.014 4.654 4.640 0.001 0.000 0.210 54 D C -2.414 173.845 176.300 -0.068 0.000 1.304 54 D CA -0.991 52.958 54.000 -0.085 0.000 0.912 54 D CB 1.195 41.948 40.800 -0.077 0.000 1.553 54 D HN -0.183 nan 8.370 nan 0.000 0.526 55 P HA 0.019 nan 4.420 nan 0.000 0.242 55 P C 0.622 177.900 177.300 -0.036 0.000 1.197 55 P CA 0.464 63.539 63.100 -0.041 0.000 0.765 55 P CB 0.823 32.502 31.700 -0.035 0.000 0.936 56 E N -0.169 120.010 120.200 -0.035 0.000 2.162 56 E HA 0.079 4.429 4.350 0.001 0.000 0.193 56 E C 0.793 177.379 176.600 -0.024 0.000 0.953 56 E CA 0.453 56.836 56.400 -0.028 0.000 0.849 56 E CB -0.113 29.572 29.700 -0.025 0.000 0.810 56 E HN 0.228 nan 8.360 nan 0.000 0.470 57 K N 2.462 122.845 120.400 -0.028 0.000 2.355 57 K HA 0.046 4.367 4.320 0.001 0.000 0.270 57 K C 0.637 177.225 176.600 -0.020 0.000 1.003 57 K CA 0.139 56.413 56.287 -0.023 0.000 0.957 57 K CB 0.549 33.031 32.500 -0.030 0.000 0.939 57 K HN 0.232 nan 8.250 nan 0.000 0.482 58 E N 2.060 122.255 120.200 -0.009 0.000 2.312 58 E HA 0.453 4.804 4.350 0.001 0.000 0.259 58 E C -0.163 176.433 176.600 -0.006 0.000 1.122 58 E CA -0.658 55.741 56.400 -0.002 0.000 0.922 58 E CB 0.831 30.540 29.700 0.015 0.000 1.109 58 E HN 0.334 nan 8.360 nan 0.000 0.442 59 I N 0.450 121.019 120.570 -0.002 0.000 2.797 59 I HA 0.319 4.490 4.170 0.001 0.000 0.307 59 I C -0.448 175.664 176.117 -0.008 0.000 1.033 59 I CA -1.079 60.214 61.300 -0.013 0.000 1.071 59 I CB 2.248 40.242 38.000 -0.010 0.000 1.255 59 I HN 0.413 nan 8.210 nan 0.000 0.445 60 S N 3.861 119.527 115.700 -0.055 0.000 2.532 60 S HA 0.556 5.027 4.470 0.001 0.000 0.299 60 S C -0.945 173.562 174.600 -0.156 0.000 1.105 60 S CA -0.410 57.745 58.200 -0.076 0.000 1.018 60 S CB 1.694 64.819 63.200 -0.125 0.000 1.021 60 S HN 0.397 nan 8.310 nan 0.000 0.483 61 L N 5.254 126.465 121.223 -0.019 0.000 2.337 61 L HA 0.524 4.864 4.340 0.001 0.000 0.269 61 L C -1.665 175.320 176.870 0.191 0.000 1.018 61 L CA -0.368 54.487 54.840 0.025 0.000 0.876 61 L CB -0.053 42.044 42.059 0.064 0.000 1.236 61 L HN 0.505 nan 8.230 nan 0.000 0.436 62 Y N 5.160 125.503 120.300 0.072 0.000 2.377 62 Y HA 0.432 4.982 4.550 0.000 0.000 0.330 62 Y C 0.406 176.347 175.900 0.069 0.000 1.108 62 Y CA -0.918 57.225 58.100 0.072 0.000 1.308 62 Y CB 0.523 39.027 38.460 0.073 0.000 1.216 62 Y HN 0.390 nan 8.280 nan 0.000 0.518 63 I N 3.266 123.967 120.570 0.218 0.000 2.509 63 I HA 0.311 4.482 4.170 0.001 0.000 0.293 63 I C -0.450 175.729 176.117 0.103 0.000 1.020 63 I CA -0.754 60.630 61.300 0.140 0.000 1.088 63 I CB 1.953 40.024 38.000 0.117 0.000 1.267 63 I HN 0.538 nan 8.210 nan 0.000 0.430 64 N N 3.829 122.581 118.700 0.087 0.000 2.839 64 N HA 0.250 4.990 4.740 0.001 0.000 0.230 64 N C -1.625 173.918 175.510 0.056 0.000 1.388 64 N CA -0.200 52.890 53.050 0.067 0.000 0.747 64 N CB 1.088 39.617 38.487 0.070 0.000 1.411 64 N HN 0.638 nan 8.380 nan 0.000 0.556 65 S N 1.823 117.552 115.700 0.048 0.000 2.550 65 S HA 0.614 5.084 4.470 0.001 0.000 0.270 65 S C -2.503 172.113 174.600 0.027 0.000 1.145 65 S CA -1.027 57.196 58.200 0.038 0.000 0.852 65 S CB 1.796 65.020 63.200 0.040 0.000 1.119 65 S HN 0.215 nan 8.310 nan 0.000 0.465 66 P HA 0.302 nan 4.420 nan 0.000 0.249 66 P C 0.972 178.269 177.300 -0.006 0.000 1.229 66 P CA 1.143 64.246 63.100 0.005 0.000 0.788 66 P CB -0.225 31.484 31.700 0.016 0.000 1.072 67 G N -1.041 107.767 108.800 0.012 0.000 2.451 67 G HA2 0.251 4.212 3.960 0.001 0.000 0.208 67 G HA3 0.251 4.212 3.960 0.001 0.000 0.208 67 G C -0.119 174.796 174.900 0.025 0.000 1.248 67 G CA -0.195 44.917 45.100 0.020 0.000 0.989 67 G HN 0.609 nan 8.290 nan 0.000 0.559 68 G N -1.555 107.261 108.800 0.027 0.000 2.553 68 G HA2 0.561 4.521 3.960 0.001 0.000 0.106 68 G HA3 0.561 4.521 3.960 0.001 0.000 0.106 68 G C 0.320 175.226 174.900 0.011 0.000 1.126 68 G CA 1.053 46.165 45.100 0.021 0.000 1.075 68 G HN 2.308 nan 8.290 nan 0.000 0.472 69 S N -0.127 115.576 115.700 0.005 0.000 2.572 69 S HA 0.385 4.855 4.470 0.001 0.000 0.279 69 S C 1.746 176.334 174.600 -0.019 0.000 1.341 69 S CA 0.056 58.252 58.200 -0.007 0.000 1.043 69 S CB 0.236 63.434 63.200 -0.003 0.000 0.887 69 S HN 0.457 nan 8.310 nan 0.000 0.516 70 I N 3.129 123.676 120.570 -0.039 0.000 2.193 70 I HA -0.125 4.045 4.170 0.001 0.000 0.240 70 I C 2.678 178.766 176.117 -0.049 0.000 1.084 70 I CA 1.476 62.734 61.300 -0.071 0.000 1.365 70 I CB -0.893 37.050 38.000 -0.095 0.000 1.064 70 I HN 0.848 nan 8.210 nan 0.000 0.410 71 T N -0.410 114.127 114.554 -0.028 0.000 2.881 71 T HA -0.081 4.269 4.350 0.001 0.000 0.270 71 T C 1.912 176.622 174.700 0.017 0.000 1.068 71 T CA 1.004 63.100 62.100 -0.005 0.000 1.131 71 T CB -0.426 68.439 68.868 -0.004 0.000 0.871 71 T HN 0.344 nan 8.240 nan 0.000 0.479 72 A N 1.558 124.387 122.820 0.015 0.000 1.968 72 A HA 0.361 4.682 4.320 0.001 0.000 0.217 72 A C 2.638 180.255 177.584 0.054 0.000 1.169 72 A CA 1.271 53.326 52.037 0.029 0.000 0.638 72 A CB -1.379 17.633 19.000 0.020 0.000 0.812 72 A HN 0.586 nan 8.150 nan 0.000 0.446 73 G N -0.645 108.187 108.800 0.053 0.000 2.404 73 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 73 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 73 G C 1.481 176.484 174.900 0.171 0.000 1.174 73 G CA 1.151 46.312 45.100 0.102 0.000 0.780 73 G HN 0.317 nan 8.290 nan 0.000 0.537 74 M N 1.428 121.107 119.600 0.133 0.000 2.149 74 M HA 0.017 4.498 4.480 0.001 0.000 0.261 74 M C 2.966 179.399 176.300 0.223 0.000 1.064 74 M CA 1.211 56.636 55.300 0.208 0.000 1.102 74 M CB -1.394 31.276 32.600 0.117 0.000 1.369 74 M HN 0.315 nan 8.290 nan 0.000 0.408 75 A N 0.406 123.305 122.820 0.131 0.000 1.902 75 A HA -0.131 4.189 4.320 0.001 0.000 0.217 75 A C 2.291 179.934 177.584 0.098 0.000 1.181 75 A CA 1.423 53.515 52.037 0.092 0.000 0.623 75 A CB -0.810 18.221 19.000 0.051 0.000 0.818 75 A HN 0.470 nan 8.150 nan 0.000 0.443 76 I N -2.134 118.509 120.570 0.122 0.000 2.252 76 I HA -0.221 3.949 4.170 0.001 0.000 0.245 76 I C 2.465 178.667 176.117 0.142 0.000 1.102 76 I CA 1.569 62.937 61.300 0.113 0.000 1.385 76 I CB -0.378 37.694 38.000 0.119 0.000 1.064 76 I HN 0.550 nan 8.210 nan 0.000 0.414 77 Y N 1.987 122.342 120.300 0.093 0.000 2.200 77 Y HA -0.277 4.273 4.550 0.001 0.000 0.290 77 Y C 2.052 178.003 175.900 0.084 0.000 1.137 77 Y CA 1.706 59.864 58.100 0.097 0.000 1.163 77 Y CB -0.269 38.292 38.460 0.169 0.000 0.988 77 Y HN 0.154 nan 8.280 nan 0.000 0.518 78 D N -0.903 119.524 120.400 0.045 0.000 2.219 78 D HA -0.110 4.530 4.640 0.001 0.000 0.205 78 D C 2.018 178.301 176.300 -0.027 0.000 0.970 78 D CA 1.607 55.587 54.000 -0.034 0.000 0.851 78 D CB -0.149 40.703 40.800 0.087 0.000 0.943 78 D HN 0.397 nan 8.370 nan 0.000 0.488 79 T N 0.260 114.811 114.554 -0.005 0.000 2.809 79 T HA -0.027 4.324 4.350 0.001 0.000 0.260 79 T C 2.123 176.840 174.700 0.028 0.000 1.039 79 T CA 0.596 62.710 62.100 0.023 0.000 1.141 79 T CB -0.079 68.797 68.868 0.013 0.000 0.869 79 T HN 0.106 nan 8.240 nan 0.000 0.437 80 M N 1.080 120.661 119.600 -0.030 0.000 2.144 80 M HA -0.175 4.305 4.480 0.001 0.000 0.260 80 M C 2.561 178.815 176.300 -0.076 0.000 1.067 80 M CA 1.421 56.694 55.300 -0.045 0.000 1.095 80 M CB -0.374 32.186 32.600 -0.067 0.000 1.365 80 M HN 0.139 nan 8.290 nan 0.000 0.406 81 Q N -0.442 119.265 119.800 -0.154 0.000 2.016 81 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 81 Q C 1.999 177.976 176.000 -0.038 0.000 0.978 81 Q CA 1.619 57.332 55.803 -0.149 0.000 0.833 81 Q CB -0.885 27.701 28.738 -0.254 0.000 0.895 81 Q HN 0.506 nan 8.270 nan 0.000 0.427 82 F N 2.327 122.216 119.950 -0.103 0.000 2.025 82 F HA -0.175 4.353 4.527 0.001 0.000 0.297 82 F C 1.442 177.213 175.800 -0.049 0.000 1.132 82 F CA 0.802 58.765 58.000 -0.062 0.000 1.191 82 F CB -0.363 38.611 39.000 -0.045 0.000 0.963 82 F HN 0.072 nan 8.300 nan 0.000 0.481 83 I N -0.256 120.436 120.570 0.204 0.000 3.205 83 I HA -0.114 4.056 4.170 0.001 0.000 0.287 83 I C 1.153 177.237 176.117 -0.055 0.000 1.266 83 I CA -0.175 61.175 61.300 0.083 0.000 1.378 83 I CB 0.390 38.455 38.000 0.108 0.000 1.347 83 I HN 0.202 nan 8.210 nan 0.000 0.603 84 K N 2.013 122.380 120.400 -0.056 0.000 2.067 84 K HA 0.176 4.496 4.320 0.001 0.000 0.203 84 K C -1.539 175.035 176.600 -0.043 0.000 1.048 84 K CA 0.318 56.564 56.287 -0.068 0.000 0.954 84 K CB -1.345 31.116 32.500 -0.065 0.000 0.737 84 K HN 0.546 nan 8.250 nan 0.000 0.444 85 P HA -0.041 nan 4.420 nan 0.000 0.265 85 P C -0.947 176.343 177.300 -0.016 0.000 1.187 85 P CA 0.494 63.581 63.100 -0.021 0.000 0.766 85 P CB 0.431 32.120 31.700 -0.019 0.000 0.820 86 K N 1.171 121.564 120.400 -0.011 0.000 2.350 86 K HA 0.306 4.626 4.320 0.001 0.000 0.279 86 K C -0.548 176.057 176.600 0.009 0.000 1.027 86 K CA -0.445 55.839 56.287 -0.005 0.000 0.969 86 K CB 0.523 33.025 32.500 0.003 0.000 0.954 86 K HN 0.140 nan 8.250 nan 0.000 0.474 87 V N 3.391 123.312 119.914 0.011 0.000 2.334 87 V HA 0.113 4.233 4.120 0.001 0.000 0.281 87 V C -0.208 175.917 176.094 0.051 0.000 1.016 87 V CA -0.660 61.656 62.300 0.026 0.000 0.832 87 V CB 1.016 32.849 31.823 0.017 0.000 0.999 87 V HN 0.907 nan 8.190 nan 0.000 0.439 88 S N 3.331 119.085 115.700 0.090 0.000 2.585 88 S HA 0.714 5.184 4.470 0.001 0.000 0.277 88 S C 0.084 174.797 174.600 0.188 0.000 1.241 88 S CA -0.540 57.755 58.200 0.157 0.000 1.041 88 S CB 1.561 64.918 63.200 0.261 0.000 0.987 88 S HN 0.845 nan 8.310 nan 0.000 0.512 89 T N -0.517 114.163 114.554 0.209 0.000 2.885 89 T HA 0.745 5.095 4.350 0.001 0.000 0.285 89 T C -0.734 174.153 174.700 0.311 0.000 1.019 89 T CA -0.760 61.472 62.100 0.220 0.000 1.010 89 T CB 0.598 69.547 68.868 0.134 0.000 1.022 89 T HN 0.463 nan 8.240 nan 0.000 0.466 90 I N 1.942 122.688 120.570 0.293 0.000 2.478 90 I HA 0.379 4.550 4.170 0.001 0.000 0.287 90 I C -0.237 175.954 176.117 0.125 0.000 1.042 90 I CA -0.617 60.810 61.300 0.212 0.000 1.067 90 I CB 1.736 39.775 38.000 0.066 0.000 1.233 90 I HN 0.995 nan 8.210 nan 0.000 0.431 91 C N 8.059 127.415 119.300 0.093 0.000 2.265 91 C HA 0.704 5.164 4.460 0.001 0.000 0.332 91 C C -0.115 174.890 174.990 0.026 0.000 1.248 91 C CA -0.545 58.512 59.018 0.065 0.000 1.727 91 C CB -0.888 26.890 27.740 0.064 0.000 2.348 91 C HN 0.775 nan 8.230 nan 0.000 0.519 92 I N 7.355 127.933 120.570 0.015 0.000 2.447 92 I HA 0.635 4.806 4.170 0.001 0.000 0.287 92 I C 0.779 176.906 176.117 0.017 0.000 1.023 92 I CA 1.264 62.559 61.300 -0.008 0.000 1.083 92 I CB 1.212 39.179 38.000 -0.055 0.000 1.245 92 I HN 1.015 nan 8.210 nan 0.000 0.434 93 G N 6.607 115.417 108.800 0.017 0.000 4.933 93 G HA2 -0.275 3.685 3.960 0.001 0.000 0.285 93 G HA3 -0.275 3.685 3.960 0.001 0.000 0.285 93 G C -0.308 174.613 174.900 0.035 0.000 1.596 93 G CA 0.438 45.554 45.100 0.026 0.000 1.081 93 G HN 0.907 nan 8.290 nan 0.000 0.710 94 M N 0.315 119.940 119.600 0.041 0.000 2.365 94 M HA 0.816 5.297 4.480 0.001 0.000 0.288 94 M C -1.264 175.060 176.300 0.040 0.000 1.152 94 M CA 0.331 55.658 55.300 0.045 0.000 0.948 94 M CB 1.945 34.578 32.600 0.054 0.000 1.729 94 M HN 2.113 nan 8.290 nan 0.000 0.487 95 A N 3.610 126.450 122.820 0.032 0.000 2.363 95 A HA 0.950 5.270 4.320 0.001 0.000 0.296 95 A C -0.975 176.603 177.584 -0.011 0.000 1.237 95 A CA -0.094 51.959 52.037 0.026 0.000 0.773 95 A CB 0.421 19.446 19.000 0.042 0.000 1.153 95 A HN 1.424 nan 8.150 nan 0.000 0.473 96 A N 2.152 124.952 122.820 -0.034 0.000 2.342 96 A HA 0.855 5.176 4.320 0.001 0.000 0.323 96 A C 0.775 178.288 177.584 -0.117 0.000 1.125 96 A CA 0.371 52.336 52.037 -0.121 0.000 0.785 96 A CB 0.882 19.787 19.000 -0.158 0.000 1.221 96 A HN 2.199 nan 8.150 nan 0.000 0.463 97 S N 0.463 116.054 115.700 -0.182 0.000 4.139 97 S HA -0.259 4.212 4.470 0.001 0.000 0.603 97 S C 1.638 176.256 174.600 0.029 0.000 1.897 97 S CA 1.654 59.800 58.200 -0.091 0.000 4.241 97 S CB -1.064 62.095 63.200 -0.068 0.000 0.221 97 S HN 0.895 nan 8.310 nan 0.000 0.488 98 M N 1.645 121.266 119.600 0.035 0.000 2.267 98 M HA -0.025 4.455 4.480 0.001 0.000 0.263 98 M C 2.242 178.627 176.300 0.142 0.000 1.063 98 M CA 2.136 57.480 55.300 0.073 0.000 1.090 98 M CB -2.156 30.462 32.600 0.030 0.000 1.392 98 M HN 0.698 nan 8.290 nan 0.000 0.422 99 G N -0.578 108.273 108.800 0.086 0.000 2.408 99 G HA2 -0.027 3.934 3.960 0.001 0.000 0.217 99 G HA3 -0.027 3.934 3.960 0.001 0.000 0.217 99 G C 1.590 176.549 174.900 0.098 0.000 1.150 99 G CA 0.919 46.071 45.100 0.087 0.000 0.776 99 G HN 0.549 nan 8.290 nan 0.000 0.542 100 A N -0.057 122.814 122.820 0.085 0.000 2.066 100 A HA 0.217 4.538 4.320 0.001 0.000 0.218 100 A C 2.041 179.702 177.584 0.129 0.000 1.157 100 A CA 1.049 53.134 52.037 0.080 0.000 0.670 100 A CB -0.392 18.630 19.000 0.036 0.000 0.804 100 A HN 0.350 nan 8.150 nan 0.000 0.453 101 F N 0.319 120.271 119.950 0.002 0.000 2.163 101 F HA -0.006 4.522 4.527 0.001 0.000 0.297 101 F C 1.788 177.601 175.800 0.021 0.000 1.094 101 F CA 1.337 59.331 58.000 -0.010 0.000 1.290 101 F CB -0.135 38.840 39.000 -0.042 0.000 1.017 101 F HN 0.127 nan 8.300 nan 0.000 0.483 102 L N -0.580 120.720 121.223 0.129 0.000 2.156 102 L HA -0.153 4.187 4.340 0.001 0.000 0.208 102 L C 2.324 179.223 176.870 0.048 0.000 1.095 102 L CA 0.539 55.437 54.840 0.096 0.000 0.770 102 L CB -0.673 41.483 42.059 0.161 0.000 0.914 102 L HN 0.250 nan 8.230 nan 0.000 0.439 103 L N 0.527 121.780 121.223 0.051 0.000 2.017 103 L HA -0.147 4.194 4.340 0.001 0.000 0.208 103 L C 2.602 179.475 176.870 0.005 0.000 1.073 103 L CA 2.096 56.964 54.840 0.047 0.000 0.745 103 L CB -0.758 41.335 42.059 0.056 0.000 0.894 103 L HN 0.132 nan 8.230 nan 0.000 0.432 104 A N -0.618 122.178 122.820 -0.040 0.000 2.076 104 A HA -0.024 4.297 4.320 0.001 0.000 0.220 104 A C 2.234 179.760 177.584 -0.097 0.000 1.160 104 A CA 1.473 53.462 52.037 -0.079 0.000 0.653 104 A CB -1.021 17.907 19.000 -0.119 0.000 0.801 104 A HN 0.602 nan 8.150 nan 0.000 0.455 105 A N -0.428 122.340 122.820 -0.087 0.000 2.251 105 A HA 0.469 4.790 4.320 0.001 0.000 0.209 105 A C 1.375 178.966 177.584 0.012 0.000 1.187 105 A CA 0.584 52.624 52.037 0.005 0.000 0.823 105 A CB -0.818 18.283 19.000 0.168 0.000 0.846 105 A HN 0.676 nan 8.150 nan 0.000 0.486 106 G N -0.312 108.491 108.800 0.005 0.000 2.636 106 G HA2 0.343 4.303 3.960 0.001 0.000 0.246 106 G HA3 0.343 4.303 3.960 0.001 0.000 0.246 106 G C -0.099 174.792 174.900 -0.015 0.000 1.216 106 G CA -0.257 44.849 45.100 0.010 0.000 0.854 106 G HN 0.341 nan 8.290 nan 0.000 0.572 107 E N -0.066 120.127 120.200 -0.012 0.000 2.480 107 E HA 0.083 4.434 4.350 0.001 0.000 0.258 107 E C 0.379 176.951 176.600 -0.047 0.000 0.984 107 E CA 0.140 56.525 56.400 -0.025 0.000 0.930 107 E CB 0.313 30.007 29.700 -0.010 0.000 0.936 107 E HN 0.267 nan 8.360 nan 0.000 0.466 108 K N 2.803 123.175 120.400 -0.048 0.000 2.491 108 K HA 0.178 4.499 4.320 0.001 0.000 0.279 108 K C 1.006 177.562 176.600 -0.074 0.000 1.026 108 K CA 1.522 57.773 56.287 -0.061 0.000 1.070 108 K CB 0.126 32.598 32.500 -0.047 0.000 0.887 108 K HN 0.775 nan 8.250 nan 0.000 0.481 109 G N 2.772 111.506 108.800 -0.110 0.000 2.213 109 G HA2 -0.229 3.731 3.960 0.001 0.000 0.236 109 G HA3 -0.229 3.731 3.960 0.001 0.000 0.236 109 G C 0.317 175.086 174.900 -0.218 0.000 0.991 109 G CA -0.008 45.016 45.100 -0.127 0.000 0.629 109 G HN 0.512 nan 8.290 nan 0.000 0.517 110 K N 0.304 120.559 120.400 -0.241 0.000 2.646 110 K HA 0.249 4.570 4.320 0.001 0.000 0.206 110 K C 0.508 176.825 176.600 -0.472 0.000 1.069 110 K CA -0.333 55.751 56.287 -0.340 0.000 1.067 110 K CB 0.822 33.330 32.500 0.013 0.000 0.807 110 K HN 0.377 nan 8.250 nan 0.000 0.482 111 R N 1.040 121.255 120.500 -0.476 0.000 2.233 111 R HA 0.291 4.631 4.340 0.001 0.000 0.334 111 R C -0.523 175.579 176.300 -0.330 0.000 1.037 111 R CA -0.339 55.608 56.100 -0.255 0.000 0.920 111 R CB 0.320 30.545 30.300 -0.125 0.000 1.137 111 R HN -0.028 nan 8.270 nan 0.000 0.492 112 Y N 0.917 121.236 120.300 0.032 0.000 2.534 112 Y HA 0.725 5.275 4.550 0.001 0.000 0.338 112 Y C 0.512 176.421 175.900 0.016 0.000 1.279 112 Y CA -1.066 57.046 58.100 0.021 0.000 1.436 112 Y CB 1.087 39.557 38.460 0.017 0.000 1.573 112 Y HN 0.504 nan 8.280 nan 0.000 0.567 113 A N 0.341 123.276 122.820 0.193 0.000 2.562 113 A HA 0.464 4.785 4.320 0.001 0.000 0.305 113 A C -1.549 176.076 177.584 0.067 0.000 1.059 113 A CA -0.807 51.288 52.037 0.097 0.000 0.835 113 A CB 0.075 19.117 19.000 0.070 0.000 1.299 113 A HN 0.650 nan 8.150 nan 0.000 0.392 114 L N 2.728 123.968 121.223 0.029 0.000 2.472 114 L HA 0.231 4.572 4.340 0.001 0.000 0.260 114 L C -1.157 175.722 176.870 0.016 0.000 1.209 114 L CA -1.644 53.201 54.840 0.007 0.000 0.817 114 L CB 0.549 42.594 42.059 -0.023 0.000 1.106 114 L HN 0.539 nan 8.230 nan 0.000 0.479 115 P HA -0.202 nan 4.420 nan 0.000 0.217 115 P C 0.210 177.518 177.300 0.013 0.000 1.158 115 P CA 1.705 64.812 63.100 0.013 0.000 0.887 115 P CB 0.077 31.781 31.700 0.006 0.000 0.792 116 N N -1.799 116.906 118.700 0.009 0.000 2.279 116 N HA 0.128 4.868 4.740 0.001 0.000 0.226 116 N C -0.294 175.226 175.510 0.017 0.000 1.126 116 N CA -0.172 52.884 53.050 0.011 0.000 0.846 116 N CB 0.066 38.556 38.487 0.006 0.000 1.050 116 N HN 0.023 nan 8.380 nan 0.000 0.502 117 S N 0.621 116.334 115.700 0.021 0.000 2.587 117 S HA 0.068 4.539 4.470 0.001 0.000 0.260 117 S C 0.233 174.855 174.600 0.037 0.000 1.353 117 S CA -0.040 58.176 58.200 0.028 0.000 0.995 117 S CB 1.067 64.286 63.200 0.031 0.000 0.912 117 S HN 0.296 nan 8.310 nan 0.000 0.568 118 E N -0.062 120.165 120.200 0.046 0.000 2.340 118 E HA 0.609 4.960 4.350 0.001 0.000 0.273 118 E C -1.966 174.668 176.600 0.057 0.000 0.891 118 E CA -0.627 55.811 56.400 0.063 0.000 0.757 118 E CB 1.521 31.273 29.700 0.087 0.000 1.231 118 E HN 0.331 nan 8.360 nan 0.000 0.439 119 V N 4.260 124.204 119.914 0.050 0.000 2.709 119 V HA 0.501 4.622 4.120 0.001 0.000 0.308 119 V C -0.600 175.457 176.094 -0.062 0.000 1.062 119 V CA -0.789 61.514 62.300 0.005 0.000 0.901 119 V CB 1.882 33.712 31.823 0.011 0.000 1.003 119 V HN 0.718 nan 8.190 nan 0.000 0.425 120 M N 6.977 126.482 119.600 -0.158 0.000 2.263 120 M HA 0.657 5.137 4.480 0.001 0.000 0.295 120 M C -1.483 174.621 176.300 -0.328 0.000 1.028 120 M CA -0.579 54.494 55.300 -0.378 0.000 0.921 120 M CB 1.732 33.928 32.600 -0.674 0.000 1.601 120 M HN 0.766 nan 8.290 nan 0.000 0.440 121 I N 2.842 123.235 120.570 -0.295 0.000 2.498 121 I HA 0.709 4.879 4.170 0.001 0.000 0.290 121 I C -1.004 175.063 176.117 -0.083 0.000 1.032 121 I CA -0.528 60.681 61.300 -0.152 0.000 1.073 121 I CB 2.157 40.129 38.000 -0.047 0.000 1.251 121 I HN 0.916 nan 8.210 nan 0.000 0.426 122 H N 2.884 121.884 119.070 -0.117 0.000 2.928 122 H HA 0.500 5.056 4.556 0.001 0.000 0.285 122 H C -1.536 173.748 175.328 -0.074 0.000 1.438 122 H CA -1.240 54.749 56.048 -0.100 0.000 1.176 122 H CB 1.240 30.931 29.762 -0.118 0.000 1.864 122 H HN 0.748 nan 8.280 nan 0.000 0.567 123 Q N 0.107 119.835 119.800 -0.120 0.000 2.249 123 Q HA 0.496 4.836 4.340 0.001 0.000 0.226 123 Q C -2.612 173.170 176.000 -0.363 0.000 0.983 123 Q CA -1.926 53.766 55.803 -0.184 0.000 0.930 123 Q CB 0.568 29.233 28.738 -0.122 0.000 1.193 123 Q HN 0.334 nan 8.270 nan 0.000 0.508 124 P HA 0.107 nan 4.420 nan 0.000 0.271 124 P C -1.081 176.087 177.300 -0.221 0.000 1.244 124 P CA -0.091 62.880 63.100 -0.215 0.000 0.793 124 P CB 0.449 32.066 31.700 -0.139 0.000 0.984 125 L N 0.203 121.325 121.223 -0.168 0.000 2.408 125 L HA 0.820 5.161 4.340 0.001 0.000 0.268 125 L C 0.545 177.370 176.870 -0.076 0.000 0.986 125 L CA -0.232 54.534 54.840 -0.124 0.000 0.820 125 L CB 2.227 44.217 42.059 -0.115 0.000 1.303 125 L HN 0.590 nan 8.230 nan 0.000 0.411 126 G N 0.824 109.588 108.800 -0.060 0.000 2.578 126 G HA2 0.744 4.704 3.960 0.001 0.000 0.302 126 G HA3 0.744 4.704 3.960 0.001 0.000 0.302 126 G C -1.462 173.418 174.900 -0.033 0.000 1.243 126 G CA -0.040 45.035 45.100 -0.043 0.000 0.843 126 G HN 0.854 nan 8.290 nan 0.000 0.486 127 G N -1.726 107.058 108.800 -0.027 0.000 2.673 127 G HA2 0.813 4.774 3.960 0.001 0.000 0.292 127 G HA3 0.813 4.774 3.960 0.001 0.000 0.292 127 G C -1.286 173.602 174.900 -0.019 0.000 1.450 127 G CA 0.546 45.633 45.100 -0.021 0.000 0.837 127 G HN 1.801 nan 8.290 nan 0.000 0.505 128 A N 0.223 123.034 122.820 -0.016 0.000 2.449 128 A HA 0.909 5.230 4.320 0.001 0.000 0.302 128 A C -0.845 176.732 177.584 -0.011 0.000 1.048 128 A CA -0.603 51.426 52.037 -0.014 0.000 0.708 128 A CB 2.437 21.428 19.000 -0.014 0.000 1.274 128 A HN 0.786 nan 8.150 nan 0.000 0.410 129 Q N 0.123 119.917 119.800 -0.010 0.000 2.340 129 Q HA 0.652 4.993 4.340 0.001 0.000 0.276 129 Q C -0.044 175.952 176.000 -0.007 0.000 1.048 129 Q CA 0.727 56.525 55.803 -0.008 0.000 0.832 129 Q CB 2.213 30.946 28.738 -0.007 0.000 1.373 129 Q HN 2.338 nan 8.270 nan 0.000 0.409 130 G N 1.595 110.391 108.800 -0.006 0.000 2.225 130 G HA2 -0.084 3.877 3.960 0.001 0.000 0.203 130 G HA3 -0.084 3.877 3.960 0.001 0.000 0.203 130 G C -1.178 173.718 174.900 -0.005 0.000 1.335 130 G CA -0.716 44.381 45.100 -0.006 0.000 1.183 130 G HN 0.553 nan 8.290 nan 0.000 0.488 131 Q N 0.042 119.839 119.800 -0.005 0.000 2.382 131 Q HA 0.557 4.898 4.340 0.001 0.000 0.229 131 Q C 1.730 177.727 176.000 -0.005 0.000 1.006 131 Q CA -0.051 55.749 55.803 -0.005 0.000 0.916 131 Q CB 1.364 30.100 28.738 -0.004 0.000 1.235 131 Q HN 1.039 nan 8.270 nan 0.000 0.512 132 A N 0.948 123.765 122.820 -0.005 0.000 1.940 132 A HA -0.186 4.135 4.320 0.001 0.000 0.219 132 A C 2.032 179.613 177.584 -0.006 0.000 1.176 132 A CA 2.233 54.266 52.037 -0.005 0.000 0.631 132 A CB -0.781 18.216 19.000 -0.005 0.000 0.814 132 A HN 0.804 nan 8.150 nan 0.000 0.446 133 T N -0.173 114.378 114.554 -0.005 0.000 2.788 133 T HA -0.115 4.235 4.350 0.001 0.000 0.268 133 T C 1.723 176.420 174.700 -0.006 0.000 1.044 133 T CA 1.671 63.768 62.100 -0.005 0.000 1.139 133 T CB -0.193 68.672 68.868 -0.005 0.000 0.867 133 T HN 0.683 nan 8.240 nan 0.000 0.454 134 E N 0.317 120.513 120.200 -0.006 0.000 2.112 134 E HA 0.043 4.393 4.350 0.001 0.000 0.190 134 E C 2.093 178.688 176.600 -0.008 0.000 0.979 134 E CA 0.596 56.992 56.400 -0.007 0.000 0.814 134 E CB -0.149 29.547 29.700 -0.007 0.000 0.762 134 E HN 0.441 nan 8.360 nan 0.000 0.460 135 I N 1.425 121.990 120.570 -0.008 0.000 2.226 135 I HA -0.257 3.913 4.170 0.001 0.000 0.245 135 I C 2.568 178.679 176.117 -0.011 0.000 1.100 135 I CA 1.145 62.440 61.300 -0.010 0.000 1.374 135 I CB -0.108 37.887 38.000 -0.009 0.000 1.057 135 I HN 0.105 nan 8.210 nan 0.000 0.413 136 E N 1.316 121.510 120.200 -0.009 0.000 2.118 136 E HA -0.233 4.118 4.350 0.001 0.000 0.195 136 E C 2.279 178.873 176.600 -0.010 0.000 0.992 136 E CA 1.306 57.700 56.400 -0.010 0.000 0.804 136 E CB -0.022 29.673 29.700 -0.008 0.000 0.741 136 E HN 0.499 nan 8.360 nan 0.000 0.458 137 I N 0.632 121.196 120.570 -0.010 0.000 2.315 137 I HA -0.198 3.973 4.170 0.001 0.000 0.248 137 I C 2.491 178.600 176.117 -0.013 0.000 1.117 137 I CA 0.873 62.166 61.300 -0.010 0.000 1.404 137 I CB -0.221 37.773 38.000 -0.009 0.000 1.071 137 I HN 0.162 nan 8.210 nan 0.000 0.419 138 A N 0.675 123.487 122.820 -0.014 0.000 1.969 138 A HA -0.076 4.245 4.320 0.001 0.000 0.218 138 A C 2.520 180.092 177.584 -0.020 0.000 1.169 138 A CA 1.569 53.596 52.037 -0.017 0.000 0.635 138 A CB -0.633 18.356 19.000 -0.017 0.000 0.810 138 A HN 0.409 nan 8.150 nan 0.000 0.445 139 A N 0.302 123.111 122.820 -0.018 0.000 1.858 139 A HA -0.163 4.157 4.320 0.001 0.000 0.216 139 A C 2.094 179.666 177.584 -0.020 0.000 1.190 139 A CA 1.772 53.797 52.037 -0.019 0.000 0.617 139 A CB -0.486 18.504 19.000 -0.016 0.000 0.827 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 K N -0.790 119.600 120.400 -0.017 0.000 2.103 140 K HA -0.167 4.154 4.320 0.001 0.000 0.207 140 K C 2.376 178.965 176.600 -0.019 0.000 1.048 140 K CA 1.453 57.730 56.287 -0.016 0.000 0.930 140 K CB -0.177 32.316 32.500 -0.012 0.000 0.716 140 K HN 0.478 nan 8.250 nan 0.000 0.444 141 R N 1.249 121.737 120.500 -0.020 0.000 2.062 141 R HA -0.060 4.280 4.340 0.001 0.000 0.231 141 R C 2.307 178.588 176.300 -0.031 0.000 1.136 141 R CA 1.231 57.317 56.100 -0.023 0.000 0.948 141 R CB -0.292 29.994 30.300 -0.022 0.000 0.845 141 R HN 0.155 nan 8.270 nan 0.000 0.430 142 I N 0.972 121.521 120.570 -0.035 0.000 2.361 142 I HA -0.251 3.920 4.170 0.001 0.000 0.251 142 I C 1.900 177.989 176.117 -0.047 0.000 1.133 142 I CA 1.043 62.316 61.300 -0.046 0.000 1.413 142 I CB 0.114 38.085 38.000 -0.048 0.000 1.073 142 I HN 0.292 nan 8.210 nan 0.000 0.424 143 L N -0.212 120.989 121.223 -0.037 0.000 2.201 143 L HA -0.190 4.150 4.340 0.001 0.000 0.212 143 L C 2.327 179.178 176.870 -0.031 0.000 1.105 143 L CA 0.878 55.698 54.840 -0.033 0.000 0.775 143 L CB -0.326 41.718 42.059 -0.025 0.000 0.913 143 L HN 0.325 nan 8.230 nan 0.000 0.440 144 L N -0.644 120.561 121.223 -0.030 0.000 2.131 144 L HA -0.162 4.179 4.340 0.001 0.000 0.206 144 L C 2.372 179.219 176.870 -0.037 0.000 1.087 144 L CA 0.935 55.759 54.840 -0.027 0.000 0.767 144 L CB -0.125 41.921 42.059 -0.022 0.000 0.917 144 L HN 0.274 nan 8.230 nan 0.000 0.441 145 L N -0.804 120.390 121.223 -0.049 0.000 2.265 145 L HA -0.207 4.133 4.340 0.001 0.000 0.215 145 L C 2.722 179.541 176.870 -0.086 0.000 1.117 145 L CA 0.837 55.635 54.840 -0.070 0.000 0.782 145 L CB -0.471 41.541 42.059 -0.078 0.000 0.914 145 L HN 0.257 nan 8.230 nan 0.000 0.441 146 R N 0.279 120.738 120.500 -0.070 0.000 2.062 146 R HA -0.136 4.205 4.340 0.001 0.000 0.229 146 R C 1.789 178.060 176.300 -0.049 0.000 1.128 146 R CA 1.724 57.783 56.100 -0.067 0.000 0.960 146 R CB -0.089 30.179 30.300 -0.053 0.000 0.855 146 R HN 0.277 nan 8.270 nan 0.000 0.432 147 D N 0.255 120.635 120.400 -0.034 0.000 2.123 147 D HA -0.193 4.448 4.640 0.001 0.000 0.196 147 D C 1.754 178.045 176.300 -0.015 0.000 0.992 147 D CA 1.370 55.360 54.000 -0.017 0.000 0.833 147 D CB -0.018 40.775 40.800 -0.012 0.000 0.954 147 D HN 0.187 nan 8.370 nan 0.000 0.455 148 K N 0.294 120.677 120.400 -0.028 0.000 2.001 148 K HA -0.061 4.259 4.320 0.001 0.000 0.208 148 K C 2.050 178.632 176.600 -0.030 0.000 1.048 148 K CA 0.784 57.059 56.287 -0.021 0.000 0.932 148 K CB -0.144 32.338 32.500 -0.031 0.000 0.715 148 K HN 0.110 nan 8.250 nan 0.000 0.437 149 L N 1.143 122.305 121.223 -0.102 0.000 2.141 149 L HA -0.150 4.190 4.340 0.001 0.000 0.209 149 L C 1.913 178.781 176.870 -0.003 0.000 1.094 149 L CA 0.800 55.525 54.840 -0.191 0.000 0.763 149 L CB -0.466 41.363 42.059 -0.383 0.000 0.908 149 L HN 0.239 nan 8.230 nan 0.000 0.437 150 N N 0.138 118.839 118.700 0.002 0.000 2.331 150 N HA -0.103 4.637 4.740 0.001 0.000 0.180 150 N C 1.707 177.253 175.510 0.060 0.000 1.019 150 N CA 0.926 54.004 53.050 0.045 0.000 0.881 150 N CB 0.045 38.545 38.487 0.022 0.000 0.972 150 N HN 0.325 nan 8.380 nan 0.000 0.435 151 K N 0.011 120.441 120.400 0.050 0.000 2.076 151 K HA 0.080 4.400 4.320 0.001 0.000 0.204 151 K C 1.862 178.499 176.600 0.061 0.000 1.051 151 K CA 0.443 56.757 56.287 0.045 0.000 0.949 151 K CB 0.100 32.621 32.500 0.035 0.000 0.726 151 K HN -0.097 nan 8.250 nan 0.000 0.443 152 V N 1.840 121.813 119.914 0.098 0.000 2.295 152 V HA -0.238 3.882 4.120 0.001 0.000 0.246 152 V C 2.191 178.315 176.094 0.051 0.000 1.049 152 V CA 1.555 63.909 62.300 0.089 0.000 1.024 152 V CB -0.389 31.513 31.823 0.131 0.000 0.648 152 V HN 0.320 nan 8.190 nan 0.000 0.447 153 L N -0.143 121.167 121.223 0.145 0.000 2.127 153 L HA -0.206 4.134 4.340 0.001 0.000 0.211 153 L C 2.656 179.541 176.870 0.025 0.000 1.089 153 L CA 1.513 56.406 54.840 0.088 0.000 0.757 153 L CB -0.628 41.553 42.059 0.202 0.000 0.899 153 L HN 0.421 nan 8.230 nan 0.000 0.434 154 A N -0.066 122.770 122.820 0.028 0.000 1.877 154 A HA -0.234 4.087 4.320 0.001 0.000 0.216 154 A C 2.065 179.631 177.584 -0.030 0.000 1.186 154 A CA 1.682 53.712 52.037 -0.012 0.000 0.620 154 A CB -0.379 18.622 19.000 0.001 0.000 0.822 154 A HN 0.463 nan 8.150 nan 0.000 0.443 155 E N -0.741 119.451 120.200 -0.012 0.000 2.106 155 E HA -0.132 4.218 4.350 0.001 0.000 0.192 155 E C 2.216 178.797 176.600 -0.031 0.000 0.984 155 E CA 0.746 57.136 56.400 -0.016 0.000 0.806 155 E CB -0.092 29.611 29.700 0.005 0.000 0.750 155 E HN 0.298 nan 8.360 nan 0.000 0.458 156 R N 0.104 120.579 120.500 -0.041 0.000 2.148 156 R HA -0.042 4.298 4.340 0.001 0.000 0.223 156 R C 2.314 178.576 176.300 -0.064 0.000 1.088 156 R CA 1.667 57.733 56.100 -0.057 0.000 0.985 156 R CB -0.531 29.713 30.300 -0.092 0.000 0.880 156 R HN 0.371 nan 8.270 nan 0.000 0.451 157 T N -5.030 109.476 114.554 -0.079 0.000 3.038 157 T HA 0.265 4.616 4.350 0.001 0.000 0.244 157 T C 1.470 176.087 174.700 -0.137 0.000 1.016 157 T CA 0.854 62.883 62.100 -0.118 0.000 1.098 157 T CB 0.694 69.445 68.868 -0.195 0.000 0.954 157 T HN 0.290 nan 8.240 nan 0.000 0.469 158 G N 0.855 109.580 108.800 -0.124 0.000 2.231 158 G HA2 -0.151 3.809 3.960 0.001 0.000 0.206 158 G HA3 -0.151 3.809 3.960 0.001 0.000 0.206 158 G C -0.035 174.786 174.900 -0.131 0.000 0.996 158 G CA -0.355 44.680 45.100 -0.108 0.000 0.645 158 G HN 0.584 nan 8.290 nan 0.000 0.498 159 Q N 1.870 121.549 119.800 -0.203 0.000 2.332 159 Q HA 0.355 4.695 4.340 0.001 0.000 0.263 159 Q C -2.173 173.769 176.000 -0.097 0.000 0.979 159 Q CA -1.247 54.434 55.803 -0.202 0.000 0.885 159 Q CB 1.448 29.963 28.738 -0.373 0.000 1.218 159 Q HN 0.419 nan 8.270 nan 0.000 0.405 160 P HA -0.010 nan 4.420 nan 0.000 0.275 160 P C 0.788 178.084 177.300 -0.006 0.000 1.228 160 P CA -0.353 62.732 63.100 -0.025 0.000 0.786 160 P CB 0.955 32.645 31.700 -0.017 0.000 0.927 161 L N 3.006 124.231 121.223 0.003 0.000 2.030 161 L HA -0.281 4.060 4.340 0.001 0.000 0.222 161 L C 2.480 179.364 176.870 0.023 0.000 1.082 161 L CA 2.277 57.126 54.840 0.015 0.000 0.785 161 L CB -1.136 40.931 42.059 0.013 0.000 0.895 161 L HN 0.452 nan 8.230 nan 0.000 0.439 162 E N -1.327 118.884 120.200 0.019 0.000 2.085 162 E HA -0.223 4.127 4.350 0.001 0.000 0.194 162 E C 2.109 178.731 176.600 0.037 0.000 0.994 162 E CA 1.806 58.220 56.400 0.023 0.000 0.801 162 E CB -0.149 29.562 29.700 0.017 0.000 0.743 162 E HN 0.442 nan 8.360 nan 0.000 0.453 163 V N 1.086 121.026 119.914 0.042 0.000 2.407 163 V HA -0.256 3.864 4.120 0.001 0.000 0.248 163 V C 2.109 178.274 176.094 0.118 0.000 1.055 163 V CA 1.191 63.535 62.300 0.074 0.000 1.049 163 V CB -0.371 31.491 31.823 0.066 0.000 0.662 163 V HN 0.365 nan 8.190 nan 0.000 0.455 164 I N -0.291 120.341 120.570 0.103 0.000 2.394 164 I HA -0.174 3.996 4.170 0.001 0.000 0.251 164 I C 2.445 178.616 176.117 0.089 0.000 1.136 164 I CA 1.388 62.768 61.300 0.134 0.000 1.425 164 I CB -1.007 37.053 38.000 0.101 0.000 1.079 164 I HN 0.466 nan 8.210 nan 0.000 0.425 165 E N 0.906 121.140 120.200 0.057 0.000 2.023 165 E HA -0.267 4.084 4.350 0.001 0.000 0.196 165 E C 2.398 179.017 176.600 0.033 0.000 1.003 165 E CA 1.433 57.854 56.400 0.035 0.000 0.809 165 E CB -0.044 29.670 29.700 0.024 0.000 0.755 165 E HN 0.308 nan 8.360 nan 0.000 0.449 166 R N 0.556 121.079 120.500 0.039 0.000 2.075 166 R HA -0.145 4.195 4.340 0.001 0.000 0.232 166 R C 1.504 177.824 176.300 0.034 0.000 1.126 166 R CA 1.907 58.026 56.100 0.033 0.000 0.963 166 R CB -0.001 30.320 30.300 0.035 0.000 0.858 166 R HN 0.074 nan 8.270 nan 0.000 0.435 167 D N -0.252 120.178 120.400 0.051 0.000 2.264 167 D HA -0.095 4.545 4.640 0.001 0.000 0.208 167 D C 1.149 177.451 176.300 0.003 0.000 0.966 167 D CA 1.663 55.678 54.000 0.027 0.000 0.864 167 D CB 0.112 40.942 40.800 0.051 0.000 0.933 167 D HN 0.446 nan 8.370 nan 0.000 0.499 168 T N -2.951 111.617 114.554 0.023 0.000 3.214 168 T HA 0.135 4.486 4.350 0.001 0.000 0.264 168 T C 0.976 175.685 174.700 0.015 0.000 1.012 168 T CA -0.404 61.708 62.100 0.020 0.000 0.901 168 T CB 0.459 69.348 68.868 0.036 0.000 1.070 168 T HN -0.216 nan 8.240 nan 0.000 0.561 169 D N 1.589 121.996 120.400 0.012 0.000 2.183 169 D HA 0.026 4.666 4.640 0.001 0.000 0.203 169 D C 0.998 177.302 176.300 0.007 0.000 0.969 169 D CA 0.798 54.801 54.000 0.005 0.000 0.842 169 D CB 0.404 41.209 40.800 0.008 0.000 0.957 169 D HN 0.437 nan 8.370 nan 0.000 0.484 170 R N -0.143 120.370 120.500 0.020 0.000 2.905 170 R HA 0.316 4.656 4.340 0.001 0.000 0.260 170 R C -1.086 175.243 176.300 0.049 0.000 1.086 170 R CA -0.931 55.191 56.100 0.036 0.000 0.978 170 R CB 0.692 31.016 30.300 0.039 0.000 1.215 170 R HN -0.063 nan 8.270 nan 0.000 0.480 171 D N 1.376 121.821 120.400 0.075 0.000 2.525 171 D HA -0.016 4.624 4.640 0.001 0.000 0.235 171 D C -0.341 175.965 176.300 0.010 0.000 1.137 171 D CA 0.961 54.971 54.000 0.017 0.000 0.868 171 D CB 0.290 41.153 40.800 0.106 0.000 1.180 171 D HN 0.383 nan 8.370 nan 0.000 0.465 172 N N 2.104 120.708 118.700 -0.160 0.000 2.609 172 N HA 0.207 4.948 4.740 0.001 0.000 0.268 172 N C -1.371 174.036 175.510 -0.171 0.000 1.106 172 N CA -0.525 52.476 53.050 -0.081 0.000 0.823 172 N CB 0.411 38.831 38.487 -0.112 0.000 1.263 172 N HN 0.111 nan 8.380 nan 0.000 0.533 173 F N 2.132 122.042 119.950 -0.068 0.000 2.404 173 F HA 0.443 4.970 4.527 0.001 0.000 0.345 173 F C 0.588 176.348 175.800 -0.066 0.000 1.110 173 F CA -0.494 57.468 58.000 -0.064 0.000 1.130 173 F CB 1.251 40.223 39.000 -0.047 0.000 1.129 173 F HN 0.066 nan 8.300 nan 0.000 0.500 174 K N 1.364 121.819 120.400 0.092 0.000 2.328 174 K HA 0.517 4.837 4.320 0.001 0.000 0.246 174 K C -0.480 176.151 176.600 0.051 0.000 0.955 174 K CA -0.992 55.317 56.287 0.036 0.000 0.817 174 K CB 2.152 34.633 32.500 -0.032 0.000 1.208 174 K HN 0.685 nan 8.250 nan 0.000 0.432 175 S N 0.221 115.944 115.700 0.038 0.000 2.661 175 S HA 0.297 4.767 4.470 0.001 0.000 0.265 175 S C 1.245 175.866 174.600 0.035 0.000 1.225 175 S CA -0.181 58.040 58.200 0.036 0.000 0.986 175 S CB 1.249 64.465 63.200 0.026 0.000 1.008 175 S HN 0.690 nan 8.310 nan 0.000 0.565 176 A N 0.417 123.256 122.820 0.033 0.000 1.933 176 A HA -0.060 4.261 4.320 0.001 0.000 0.218 176 A C 1.918 179.523 177.584 0.035 0.000 1.175 176 A CA 1.746 53.804 52.037 0.035 0.000 0.628 176 A CB -1.127 17.892 19.000 0.032 0.000 0.814 176 A HN 0.854 nan 8.150 nan 0.000 0.444 177 E N 0.165 120.384 120.200 0.031 0.000 2.208 177 E HA -0.077 4.273 4.350 0.001 0.000 0.193 177 E C 1.742 178.365 176.600 0.039 0.000 0.988 177 E CA 1.259 57.678 56.400 0.032 0.000 0.828 177 E CB -0.188 29.528 29.700 0.026 0.000 0.763 177 E HN 0.777 nan 8.360 nan 0.000 0.478 178 E N 0.028 120.251 120.200 0.039 0.000 2.318 178 E HA 0.091 4.442 4.350 0.001 0.000 0.193 178 E C 1.797 178.439 176.600 0.071 0.000 0.998 178 E CA 0.550 56.978 56.400 0.046 0.000 0.859 178 E CB 0.121 29.835 29.700 0.023 0.000 0.812 178 E HN 0.242 nan 8.360 nan 0.000 0.492 179 A N 1.161 124.018 122.820 0.062 0.000 1.930 179 A HA -0.092 4.229 4.320 0.001 0.000 0.215 179 A C 2.095 179.732 177.584 0.089 0.000 1.176 179 A CA 0.556 52.643 52.037 0.083 0.000 0.632 179 A CB -0.310 18.725 19.000 0.058 0.000 0.819 179 A HN 0.208 nan 8.150 nan 0.000 0.445 180 L N 0.356 121.615 121.223 0.060 0.000 2.046 180 L HA -0.157 4.184 4.340 0.001 0.000 0.208 180 L C 2.084 178.983 176.870 0.049 0.000 1.077 180 L CA 2.426 57.291 54.840 0.042 0.000 0.747 180 L CB -0.609 41.468 42.059 0.030 0.000 0.896 180 L HN 0.533 nan 8.230 nan 0.000 0.432 181 E N -1.950 118.292 120.200 0.070 0.000 2.051 181 E HA -0.235 4.116 4.350 0.001 0.000 0.189 181 E C 2.056 178.720 176.600 0.107 0.000 0.979 181 E CA 1.183 57.628 56.400 0.074 0.000 0.803 181 E CB -0.388 29.358 29.700 0.078 0.000 0.761 181 E HN 0.480 nan 8.360 nan 0.000 0.451 182 Y N 0.549 120.851 120.300 0.004 0.000 2.315 182 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 182 Y C 1.469 177.368 175.900 -0.001 0.000 1.154 182 Y CA 1.703 59.805 58.100 0.004 0.000 1.229 182 Y CB 0.080 38.545 38.460 0.007 0.000 0.980 182 Y HN 0.164 nan 8.280 nan 0.000 0.540 183 G N -1.178 107.646 108.800 0.040 0.000 2.138 183 G HA2 -0.228 3.733 3.960 0.001 0.000 0.193 183 G HA3 -0.228 3.733 3.960 0.001 0.000 0.193 183 G C 0.762 175.659 174.900 -0.005 0.000 0.998 183 G CA 0.251 45.332 45.100 -0.030 0.000 0.668 183 G HN 0.395 nan 8.290 nan 0.000 0.516 184 L N -0.060 121.198 121.223 0.058 0.000 2.307 184 L HA 0.429 4.770 4.340 0.001 0.000 0.211 184 L C 1.644 178.521 176.870 0.012 0.000 1.099 184 L CA 1.235 56.105 54.840 0.050 0.000 0.816 184 L CB -0.100 42.019 42.059 0.100 0.000 0.952 184 L HN 0.623 nan 8.230 nan 0.000 0.455 185 I N -6.146 114.427 120.570 0.006 0.000 3.239 185 I HA 0.400 4.571 4.170 0.001 0.000 0.314 185 I C -0.394 175.692 176.117 -0.051 0.000 1.126 185 I CA -0.790 60.495 61.300 -0.025 0.000 0.973 185 I CB 1.822 39.821 38.000 -0.002 0.000 1.252 185 I HN -0.252 nan 8.210 nan 0.000 0.463 186 D N 0.309 120.646 120.400 -0.105 0.000 2.470 186 D HA 0.166 4.807 4.640 0.001 0.000 0.238 186 D C -0.015 176.229 176.300 -0.093 0.000 1.054 186 D CA 0.688 54.618 54.000 -0.116 0.000 0.896 186 D CB 1.150 41.839 40.800 -0.184 0.000 1.118 186 D HN 0.495 nan 8.370 nan 0.000 0.497 187 K N 0.584 120.927 120.400 -0.094 0.000 2.546 187 K HA 0.434 4.754 4.320 0.001 0.000 0.264 187 K C -1.784 174.868 176.600 0.087 0.000 0.937 187 K CA -0.541 55.748 56.287 0.004 0.000 0.833 187 K CB 2.164 34.685 32.500 0.035 0.000 1.378 187 K HN -0.222 nan 8.250 nan 0.000 0.432 188 I N 4.767 125.389 120.570 0.087 0.000 2.321 188 I HA 0.240 4.410 4.170 0.001 0.000 0.291 188 I C -0.139 176.034 176.117 0.093 0.000 0.998 188 I CA -0.914 60.439 61.300 0.088 0.000 1.227 188 I CB 1.270 39.301 38.000 0.052 0.000 1.368 188 I HN 0.429 nan 8.210 nan 0.000 0.466 189 L N 7.107 128.386 121.223 0.093 0.000 2.454 189 L HA 0.072 4.412 4.340 0.001 0.000 0.284 189 L C 1.494 178.373 176.870 0.014 0.000 1.139 189 L CA -0.185 54.680 54.840 0.041 0.000 0.911 189 L CB 0.110 42.156 42.059 -0.021 0.000 1.262 189 L HN 0.802 nan 8.230 nan 0.000 0.453 190 T N -0.751 113.814 114.554 0.018 0.000 4.316 190 T HA -0.067 4.284 4.350 0.001 0.000 0.203 190 T C 0.823 175.520 174.700 -0.004 0.000 0.852 190 T CA 0.682 62.787 62.100 0.008 0.000 2.337 190 T CB -0.100 68.775 68.868 0.012 0.000 1.461 190 T HN 0.607 nan 8.240 nan 0.000 0.301 191 H N 0.000 119.067 119.070 -0.005 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496