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 3kti_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 0.000 176.277 176.300 -0.038 0.000 2.045 18 D CA 0.000 54.001 54.000 0.001 0.000 0.868 18 D CB 0.000 40.825 40.800 0.042 0.000 0.688 19 I N 3.348 123.848 120.570 -0.118 0.000 2.353 19 I HA -0.089 4.080 4.170 -0.000 0.000 0.248 19 I C 1.484 177.460 176.117 -0.234 0.000 1.119 19 I CA 1.329 62.496 61.300 -0.222 0.000 1.417 19 I CB -0.293 37.488 38.000 -0.366 0.000 1.078 19 I HN 0.447 nan 8.210 nan 0.000 0.421 20 Y N -0.321 119.971 120.300 -0.014 0.000 2.293 20 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 20 Y C 2.964 178.845 175.900 -0.031 0.000 1.137 20 Y CA 1.536 59.621 58.100 -0.024 0.000 1.202 20 Y CB -1.131 37.316 38.460 -0.021 0.000 0.990 20 Y HN 0.217 nan 8.280 nan 0.000 0.537 21 S N -0.164 115.595 115.700 0.098 0.000 2.406 21 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 21 S C 2.226 176.840 174.600 0.023 0.000 1.020 21 S CA 1.111 59.338 58.200 0.044 0.000 0.965 21 S CB -0.120 63.093 63.200 0.023 0.000 0.798 21 S HN 0.383 nan 8.310 nan 0.000 0.488 22 R N 0.265 120.766 120.500 0.002 0.000 2.092 22 R HA 0.131 4.471 4.340 -0.000 0.000 0.231 22 R C 1.818 178.113 176.300 -0.009 0.000 1.119 22 R CA 1.289 57.383 56.100 -0.010 0.000 0.970 22 R CB -0.612 29.668 30.300 -0.034 0.000 0.864 22 R HN 0.364 nan 8.270 nan 0.000 0.440 23 L N 0.065 121.278 121.223 -0.017 0.000 2.156 23 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 23 L C 1.951 178.810 176.870 -0.019 0.000 1.095 23 L CA 1.027 55.848 54.840 -0.031 0.000 0.770 23 L CB -0.768 41.264 42.059 -0.045 0.000 0.914 23 L HN 0.229 nan 8.230 nan 0.000 0.439 24 L N -0.467 120.768 121.223 0.020 0.000 2.141 24 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 24 L C 2.325 179.235 176.870 0.068 0.000 1.094 24 L CA 1.649 56.515 54.840 0.043 0.000 0.763 24 L CB -0.537 41.553 42.059 0.052 0.000 0.908 24 L HN 0.187 nan 8.230 nan 0.000 0.437 25 K N -0.607 119.825 120.400 0.055 0.000 2.211 25 K HA -0.129 4.190 4.320 -0.000 0.000 0.203 25 K C 0.853 177.474 176.600 0.035 0.000 1.050 25 K CA 1.554 57.877 56.287 0.060 0.000 0.945 25 K CB -0.170 32.355 32.500 0.042 0.000 0.732 25 K HN 0.369 nan 8.250 nan 0.000 0.451 26 D N 0.111 120.519 120.400 0.013 0.000 2.325 26 D HA 0.086 4.725 4.640 -0.000 0.000 0.225 26 D C -0.567 175.728 176.300 -0.008 0.000 1.096 26 D CA 0.005 54.005 54.000 -0.001 0.000 0.844 26 D CB 0.224 41.017 40.800 -0.012 0.000 0.925 26 D HN 0.037 nan 8.370 nan 0.000 0.513 27 R N -0.223 120.280 120.500 0.005 0.000 3.531 27 R HA -0.172 4.168 4.340 -0.000 0.000 0.280 27 R C -0.692 175.584 176.300 -0.039 0.000 1.130 27 R CA 0.372 56.475 56.100 0.006 0.000 0.757 27 R CB -2.229 28.076 30.300 0.008 0.000 1.218 27 R HN 0.340 nan 8.270 nan 0.000 0.454 28 I N 1.362 121.876 120.570 -0.094 0.000 2.362 28 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 28 I C 0.520 176.525 176.117 -0.186 0.000 0.994 28 I CA -0.723 60.425 61.300 -0.254 0.000 1.158 28 I CB 1.446 39.174 38.000 -0.453 0.000 1.315 28 I HN 0.026 nan 8.210 nan 0.000 0.451 29 I N 6.406 126.881 120.570 -0.158 0.000 2.377 29 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 29 I C -0.235 175.850 176.117 -0.054 0.000 0.987 29 I CA -0.597 60.666 61.300 -0.061 0.000 1.185 29 I CB 1.632 39.633 38.000 0.001 0.000 1.341 29 I HN 0.391 nan 8.210 nan 0.000 0.455 30 M N 6.844 126.437 119.600 -0.011 0.000 2.101 30 M HA 0.291 4.770 4.480 -0.000 0.000 0.340 30 M C -0.968 175.337 176.300 0.009 0.000 1.057 30 M CA -0.791 54.532 55.300 0.039 0.000 0.984 30 M CB 1.385 34.039 32.600 0.089 0.000 1.560 30 M HN 0.301 nan 8.290 nan 0.000 0.435 31 L N 4.654 125.915 121.223 0.062 0.000 2.426 31 L HA 0.541 4.880 4.340 -0.000 0.000 0.255 31 L C 0.450 177.350 176.870 0.051 0.000 1.080 31 L CA 0.275 55.141 54.840 0.044 0.000 0.960 31 L CB 0.473 42.575 42.059 0.072 0.000 1.326 31 L HN 0.770 nan 8.230 nan 0.000 0.441 32 G N 1.736 110.545 108.800 0.015 0.000 4.098 32 G HA2 0.460 4.420 3.960 -0.000 0.000 0.300 32 G HA3 0.460 4.420 3.960 -0.000 0.000 0.300 32 G C -0.170 174.738 174.900 0.014 0.000 1.187 32 G CA 0.506 45.625 45.100 0.032 0.000 0.964 32 G HN 0.677 nan 8.290 nan 0.000 0.559 33 S N -1.578 114.129 115.700 0.011 0.000 2.672 33 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 33 S C -0.121 174.489 174.600 0.016 0.000 1.171 33 S CA -0.302 57.903 58.200 0.009 0.000 0.817 33 S CB 1.146 64.340 63.200 -0.011 0.000 1.150 33 S HN 0.984 nan 8.310 nan 0.000 0.478 34 A N 0.528 123.358 122.820 0.016 0.000 2.466 34 A HA 0.550 4.869 4.320 -0.000 0.000 0.238 34 A C 0.059 177.652 177.584 0.016 0.000 1.074 34 A CA -0.360 51.689 52.037 0.019 0.000 0.774 34 A CB -0.630 18.381 19.000 0.018 0.000 1.015 34 A HN 0.737 nan 8.150 nan 0.000 0.498 35 I N 2.321 122.903 120.570 0.020 0.000 2.297 35 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 35 I C -0.537 175.587 176.117 0.011 0.000 1.033 35 I CA -0.393 60.918 61.300 0.019 0.000 1.253 35 I CB 0.806 38.824 38.000 0.029 0.000 1.396 35 I HN 0.825 nan 8.210 nan 0.000 0.476 36 D N 3.052 123.456 120.400 0.006 0.000 2.585 36 D HA 0.251 4.890 4.640 -0.000 0.000 0.254 36 D C 0.298 176.599 176.300 0.001 0.000 1.067 36 D CA -0.657 53.344 54.000 0.002 0.000 1.090 36 D CB 0.697 41.496 40.800 -0.001 0.000 1.408 36 D HN 0.175 nan 8.370 nan 0.000 0.554 37 D N -0.621 119.778 120.400 -0.002 0.000 2.133 37 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 37 D C 1.353 177.651 176.300 -0.004 0.000 0.997 37 D CA 1.120 55.119 54.000 -0.002 0.000 0.840 37 D CB -0.144 40.653 40.800 -0.005 0.000 0.947 37 D HN 0.340 nan 8.370 nan 0.000 0.452 38 N N 0.272 118.967 118.700 -0.007 0.000 2.084 38 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 38 N C 2.104 177.606 175.510 -0.013 0.000 1.030 38 N CA 0.653 53.697 53.050 -0.012 0.000 0.849 38 N CB -0.483 37.995 38.487 -0.015 0.000 1.012 38 N HN 0.104 nan 8.380 nan 0.000 0.423 39 V N 1.997 121.904 119.914 -0.012 0.000 2.287 39 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 39 V C 2.539 178.631 176.094 -0.002 0.000 1.053 39 V CA 1.864 64.156 62.300 -0.013 0.000 1.027 39 V CB -1.035 30.782 31.823 -0.008 0.000 0.646 39 V HN 0.296 nan 8.190 nan 0.000 0.447 40 A N 0.714 123.538 122.820 0.007 0.000 1.865 40 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 40 A C 2.053 179.645 177.584 0.013 0.000 1.191 40 A CA 2.217 54.265 52.037 0.018 0.000 0.623 40 A CB -0.794 18.218 19.000 0.021 0.000 0.826 40 A HN 0.602 nan 8.150 nan 0.000 0.444 41 N N 0.003 118.705 118.700 0.004 0.000 2.205 41 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 41 N C 1.977 177.485 175.510 -0.003 0.000 1.015 41 N CA 1.481 54.531 53.050 -0.001 0.000 0.862 41 N CB -0.528 37.955 38.487 -0.007 0.000 0.986 41 N HN 0.526 nan 8.380 nan 0.000 0.429 42 S N 0.715 116.409 115.700 -0.010 0.000 2.355 42 S HA 0.070 4.540 4.470 -0.000 0.000 0.222 42 S C 1.977 176.573 174.600 -0.008 0.000 1.031 42 S CA 0.434 58.623 58.200 -0.020 0.000 0.993 42 S CB -0.148 63.031 63.200 -0.035 0.000 0.859 42 S HN 0.200 nan 8.310 nan 0.000 0.453 43 I N 1.214 121.786 120.570 0.003 0.000 2.286 43 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 43 I C 2.276 178.415 176.117 0.037 0.000 1.115 43 I CA 0.841 62.154 61.300 0.021 0.000 1.392 43 I CB -0.387 37.632 38.000 0.031 0.000 1.065 43 I HN 0.206 nan 8.210 nan 0.000 0.418 44 V N 0.259 120.193 119.914 0.033 0.000 2.343 44 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 44 V C 2.535 178.655 176.094 0.043 0.000 1.051 44 V CA 2.178 64.500 62.300 0.036 0.000 1.036 44 V CB -0.559 31.277 31.823 0.021 0.000 0.654 44 V HN 0.383 nan 8.190 nan 0.000 0.451 45 S N -0.692 115.029 115.700 0.034 0.000 2.356 45 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 45 S C 1.983 176.640 174.600 0.093 0.000 1.032 45 S CA 1.594 59.822 58.200 0.047 0.000 1.005 45 S CB -0.330 62.876 63.200 0.009 0.000 0.867 45 S HN 0.665 nan 8.310 nan 0.000 0.449 46 Q N 0.507 120.349 119.800 0.070 0.000 2.124 46 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 46 Q C 2.190 178.290 176.000 0.166 0.000 0.977 46 Q CA 1.039 56.911 55.803 0.116 0.000 0.850 46 Q CB -0.365 28.407 28.738 0.058 0.000 0.901 46 Q HN 0.475 nan 8.270 nan 0.000 0.429 47 L N 0.190 121.479 121.223 0.111 0.000 2.056 47 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 47 L C 2.268 179.202 176.870 0.106 0.000 1.078 47 L CA 0.942 55.841 54.840 0.098 0.000 0.749 47 L CB -0.341 41.765 42.059 0.080 0.000 0.901 47 L HN 0.267 nan 8.230 nan 0.000 0.433 48 L N -1.560 119.732 121.223 0.114 0.000 2.093 48 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 48 L C 2.534 179.475 176.870 0.118 0.000 1.085 48 L CA 1.084 55.988 54.840 0.107 0.000 0.755 48 L CB -0.563 41.549 42.059 0.088 0.000 0.904 48 L HN 0.177 nan 8.230 nan 0.000 0.435 49 F N 1.055 121.017 119.950 0.019 0.000 2.051 49 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 49 F C 2.259 178.068 175.800 0.016 0.000 1.122 49 F CA 1.582 59.591 58.000 0.015 0.000 1.201 49 F CB -0.333 38.672 39.000 0.009 0.000 0.978 49 F HN -0.166 nan 8.300 nan 0.000 0.472 50 L N 0.103 121.332 121.223 0.010 0.000 2.079 50 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 50 L C 2.722 179.519 176.870 -0.122 0.000 1.081 50 L CA 1.237 56.019 54.840 -0.097 0.000 0.752 50 L CB -1.261 40.828 42.059 0.049 0.000 0.896 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 A N -0.275 122.515 122.820 -0.050 0.000 2.067 51 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 51 A C 2.465 180.008 177.584 -0.068 0.000 1.158 51 A CA 1.535 53.553 52.037 -0.032 0.000 0.661 51 A CB -0.430 18.587 19.000 0.027 0.000 0.801 51 A HN 0.419 nan 8.150 nan 0.000 0.452 52 A N -0.419 122.327 122.820 -0.123 0.000 1.878 52 A HA -0.022 4.297 4.320 -0.000 0.000 0.213 52 A C 1.873 179.345 177.584 -0.188 0.000 1.192 52 A CA 1.189 53.145 52.037 -0.135 0.000 0.619 52 A CB -0.357 18.558 19.000 -0.143 0.000 0.837 52 A HN 0.390 nan 8.150 nan 0.000 0.446 53 E N -0.186 119.822 120.200 -0.320 0.000 2.171 53 E HA -0.148 4.201 4.350 -0.000 0.000 0.197 53 E C -0.380 176.128 176.600 -0.153 0.000 0.997 53 E CA 1.374 57.603 56.400 -0.285 0.000 0.810 53 E CB -0.043 29.428 29.700 -0.381 0.000 0.738 53 E HN 0.558 nan 8.360 nan 0.000 0.467 54 D N -1.882 118.445 120.400 -0.122 0.000 2.192 54 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 54 D C -2.447 173.819 176.300 -0.057 0.000 1.281 54 D CA -0.936 53.019 54.000 -0.074 0.000 0.895 54 D CB 1.073 41.836 40.800 -0.061 0.000 1.643 54 D HN -0.201 nan 8.370 nan 0.000 0.510 55 P HA 0.016 nan 4.420 nan 0.000 0.242 55 P C 0.541 177.821 177.300 -0.034 0.000 1.197 55 P CA 0.491 63.567 63.100 -0.039 0.000 0.765 55 P CB 0.764 32.440 31.700 -0.040 0.000 0.936 56 E N -0.375 119.807 120.200 -0.030 0.000 2.162 56 E HA 0.066 4.415 4.350 -0.000 0.000 0.193 56 E C 0.856 177.447 176.600 -0.016 0.000 0.953 56 E CA 0.435 56.821 56.400 -0.023 0.000 0.849 56 E CB -0.253 29.434 29.700 -0.022 0.000 0.810 56 E HN 0.095 nan 8.360 nan 0.000 0.470 57 K N 2.468 122.859 120.400 -0.016 0.000 2.401 57 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 57 K C 0.221 176.821 176.600 0.000 0.000 1.018 57 K CA 0.205 56.488 56.287 -0.007 0.000 0.981 57 K CB 0.374 32.867 32.500 -0.011 0.000 0.933 57 K HN 0.079 nan 8.250 nan 0.000 0.477 58 E N 2.142 122.349 120.200 0.013 0.000 2.422 58 E HA 0.104 4.454 4.350 -0.000 0.000 0.260 58 E C -0.029 176.589 176.600 0.030 0.000 1.108 58 E CA 0.097 56.512 56.400 0.026 0.000 0.943 58 E CB 0.648 30.374 29.700 0.044 0.000 0.961 58 E HN 0.380 nan 8.360 nan 0.000 0.443 59 I N 1.015 121.609 120.570 0.041 0.000 2.545 59 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 59 I C -0.560 175.598 176.117 0.069 0.000 1.040 59 I CA -0.556 60.770 61.300 0.042 0.000 1.068 59 I CB 2.112 40.135 38.000 0.039 0.000 1.251 59 I HN 0.278 nan 8.210 nan 0.000 0.424 60 S N 6.041 121.777 115.700 0.060 0.000 2.433 60 S HA 0.494 4.964 4.470 -0.000 0.000 0.310 60 S C -0.659 174.001 174.600 0.100 0.000 1.097 60 S CA -0.437 57.841 58.200 0.130 0.000 1.103 60 S CB 1.374 64.692 63.200 0.196 0.000 0.992 60 S HN 0.368 nan 8.310 nan 0.000 0.469 61 L N 5.372 126.716 121.223 0.202 0.000 2.277 61 L HA 0.491 4.830 4.340 -0.000 0.000 0.284 61 L C -1.582 175.508 176.870 0.367 0.000 1.028 61 L CA -0.387 54.568 54.840 0.192 0.000 0.835 61 L CB -0.036 42.110 42.059 0.146 0.000 1.215 61 L HN 0.493 nan 8.230 nan 0.000 0.425 62 Y N 5.879 126.222 120.300 0.071 0.000 2.316 62 Y HA 0.473 5.023 4.550 -0.000 0.000 0.331 62 Y C 0.216 176.157 175.900 0.067 0.000 1.083 62 Y CA -1.042 57.100 58.100 0.070 0.000 1.206 62 Y CB 0.827 39.329 38.460 0.070 0.000 1.195 62 Y HN 0.415 nan 8.280 nan 0.000 0.497 63 I N 3.897 124.583 120.570 0.193 0.000 2.418 63 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 63 I C -0.390 175.783 176.117 0.094 0.000 1.008 63 I CA -0.667 60.711 61.300 0.130 0.000 1.104 63 I CB 1.690 39.755 38.000 0.110 0.000 1.264 63 I HN 0.452 nan 8.210 nan 0.000 0.438 64 N N 4.366 123.119 118.700 0.088 0.000 2.675 64 N HA 0.323 5.062 4.740 -0.000 0.000 0.254 64 N C -1.679 173.867 175.510 0.060 0.000 1.224 64 N CA -0.103 52.988 53.050 0.069 0.000 0.777 64 N CB 1.390 39.921 38.487 0.074 0.000 1.256 64 N HN 0.582 nan 8.380 nan 0.000 0.531 65 S N 2.216 117.948 115.700 0.054 0.000 2.541 65 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 65 S C -2.468 172.155 174.600 0.037 0.000 1.133 65 S CA -1.135 57.092 58.200 0.046 0.000 0.876 65 S CB 1.696 64.926 63.200 0.049 0.000 1.105 65 S HN 0.314 nan 8.310 nan 0.000 0.470 66 P HA 0.294 nan 4.420 nan 0.000 0.255 66 P C 0.898 178.208 177.300 0.017 0.000 1.248 66 P CA 0.832 63.948 63.100 0.027 0.000 0.807 66 P CB -0.170 31.553 31.700 0.038 0.000 1.150 67 G N -0.687 108.129 108.800 0.027 0.000 2.466 67 G HA2 0.229 4.189 3.960 -0.000 0.000 0.218 67 G HA3 0.229 4.189 3.960 -0.000 0.000 0.218 67 G C -0.087 174.834 174.900 0.034 0.000 1.237 67 G CA -0.193 44.926 45.100 0.033 0.000 0.954 67 G HN 0.643 nan 8.290 nan 0.000 0.580 68 G N -1.809 107.011 108.800 0.035 0.000 2.334 68 G HA2 0.534 4.494 3.960 -0.000 0.000 0.249 68 G HA3 0.534 4.494 3.960 -0.000 0.000 0.249 68 G C 0.328 175.232 174.900 0.007 0.000 1.327 68 G CA 1.016 46.130 45.100 0.023 0.000 0.979 68 G HN 2.372 nan 8.290 nan 0.000 0.471 69 S N -0.240 115.458 115.700 -0.002 0.000 2.563 69 S HA 0.165 4.634 4.470 -0.000 0.000 0.294 69 S C 1.864 176.443 174.600 -0.036 0.000 1.279 69 S CA 0.427 58.617 58.200 -0.018 0.000 1.069 69 S CB -0.130 63.062 63.200 -0.013 0.000 0.828 69 S HN 0.590 nan 8.310 nan 0.000 0.497 70 I N 4.030 124.563 120.570 -0.062 0.000 2.202 70 I HA -0.151 4.018 4.170 -0.000 0.000 0.242 70 I C 2.791 178.853 176.117 -0.091 0.000 1.091 70 I CA 1.573 62.807 61.300 -0.110 0.000 1.368 70 I CB -0.934 36.989 38.000 -0.129 0.000 1.058 70 I HN 0.889 nan 8.210 nan 0.000 0.410 71 T N -0.455 114.065 114.554 -0.056 0.000 2.788 71 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 71 T C 2.002 176.696 174.700 -0.010 0.000 1.044 71 T CA 1.066 63.147 62.100 -0.033 0.000 1.139 71 T CB -0.505 68.349 68.868 -0.022 0.000 0.867 71 T HN 0.333 nan 8.240 nan 0.000 0.454 72 A N 1.796 124.612 122.820 -0.008 0.000 1.902 72 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 72 A C 2.752 180.354 177.584 0.030 0.000 1.181 72 A CA 1.653 53.696 52.037 0.010 0.000 0.623 72 A CB -1.608 17.396 19.000 0.007 0.000 0.818 72 A HN 0.629 nan 8.150 nan 0.000 0.443 73 G N -0.921 107.889 108.800 0.017 0.000 2.418 73 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 73 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 73 G C 1.450 176.413 174.900 0.105 0.000 1.158 73 G CA 1.260 46.391 45.100 0.052 0.000 0.771 73 G HN 0.330 nan 8.290 nan 0.000 0.545 74 M N 1.249 120.876 119.600 0.044 0.000 2.213 74 M HA 0.109 4.588 4.480 -0.000 0.000 0.263 74 M C 2.919 179.329 176.300 0.183 0.000 1.062 74 M CA 0.877 56.252 55.300 0.125 0.000 1.105 74 M CB -1.220 31.400 32.600 0.033 0.000 1.385 74 M HN 0.318 nan 8.290 nan 0.000 0.417 75 A N 0.365 123.249 122.820 0.107 0.000 1.933 75 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 75 A C 2.276 179.923 177.584 0.105 0.000 1.175 75 A CA 1.289 53.376 52.037 0.084 0.000 0.628 75 A CB -0.715 18.312 19.000 0.045 0.000 0.814 75 A HN 0.453 nan 8.150 nan 0.000 0.444 76 I N -2.184 118.465 120.570 0.131 0.000 2.202 76 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 76 I C 2.453 178.684 176.117 0.189 0.000 1.091 76 I CA 1.581 62.964 61.300 0.139 0.000 1.368 76 I CB -0.482 37.603 38.000 0.141 0.000 1.058 76 I HN 0.511 nan 8.210 nan 0.000 0.410 77 Y N 2.260 122.645 120.300 0.141 0.000 2.081 77 Y HA -0.355 4.195 4.550 -0.000 0.000 0.280 77 Y C 2.190 178.168 175.900 0.130 0.000 1.163 77 Y CA 1.983 60.184 58.100 0.169 0.000 1.135 77 Y CB -0.472 38.171 38.460 0.304 0.000 0.970 77 Y HN 0.188 nan 8.280 nan 0.000 0.498 78 D N -0.858 119.613 120.400 0.119 0.000 2.149 78 D HA -0.155 4.484 4.640 -0.000 0.000 0.198 78 D C 2.141 178.448 176.300 0.012 0.000 0.990 78 D CA 1.955 55.962 54.000 0.012 0.000 0.839 78 D CB -0.431 40.431 40.800 0.103 0.000 0.948 78 D HN 0.421 nan 8.370 nan 0.000 0.460 79 T N 0.405 114.983 114.554 0.041 0.000 2.777 79 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 79 T C 2.124 176.868 174.700 0.072 0.000 1.040 79 T CA 0.768 62.909 62.100 0.067 0.000 1.141 79 T CB -0.122 68.777 68.868 0.052 0.000 0.868 79 T HN 0.129 nan 8.240 nan 0.000 0.444 80 M N 0.882 120.490 119.600 0.013 0.000 2.108 80 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 80 M C 2.529 178.790 176.300 -0.064 0.000 1.066 80 M CA 1.373 56.664 55.300 -0.015 0.000 1.107 80 M CB -0.289 32.295 32.600 -0.028 0.000 1.356 80 M HN 0.082 nan 8.290 nan 0.000 0.406 81 Q N -0.830 118.880 119.800 -0.150 0.000 2.123 81 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 81 Q C 1.915 177.891 176.000 -0.039 0.000 0.966 81 Q CA 1.411 57.120 55.803 -0.157 0.000 0.845 81 Q CB -0.596 27.973 28.738 -0.283 0.000 0.907 81 Q HN 0.526 nan 8.270 nan 0.000 0.439 82 F N 1.974 121.869 119.950 -0.092 0.000 2.113 82 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 82 F C 1.225 177.002 175.800 -0.039 0.000 1.103 82 F CA 0.173 58.142 58.000 -0.052 0.000 1.248 82 F CB 0.035 39.014 39.000 -0.034 0.000 0.999 82 F HN -0.012 nan 8.300 nan 0.000 0.475 83 I N -0.364 120.268 120.570 0.103 0.000 2.754 83 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 83 I C 1.127 177.192 176.117 -0.087 0.000 1.166 83 I CA -0.736 60.575 61.300 0.019 0.000 1.417 83 I CB 0.622 38.675 38.000 0.087 0.000 1.382 83 I HN -0.027 nan 8.210 nan 0.000 0.588 84 K N 3.182 123.523 120.400 -0.098 0.000 2.057 84 K HA 0.130 4.450 4.320 -0.000 0.000 0.206 84 K C -1.389 175.179 176.600 -0.053 0.000 1.050 84 K CA 0.590 56.821 56.287 -0.094 0.000 0.935 84 K CB -1.869 30.578 32.500 -0.088 0.000 0.715 84 K HN 0.558 nan 8.250 nan 0.000 0.439 85 P HA -0.007 nan 4.420 nan 0.000 0.266 85 P C -0.443 176.852 177.300 -0.009 0.000 1.195 85 P CA 0.393 63.484 63.100 -0.015 0.000 0.768 85 P CB 0.392 32.089 31.700 -0.005 0.000 0.838 86 K N 1.320 121.719 120.400 -0.001 0.000 2.298 86 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 86 K C -0.618 175.998 176.600 0.027 0.000 1.032 86 K CA -0.571 55.720 56.287 0.006 0.000 0.958 86 K CB 0.657 33.164 32.500 0.010 0.000 0.978 86 K HN 0.161 nan 8.250 nan 0.000 0.472 87 V N 3.260 123.192 119.914 0.031 0.000 2.328 87 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 87 V C -0.058 176.085 176.094 0.081 0.000 1.021 87 V CA -0.720 61.614 62.300 0.056 0.000 0.838 87 V CB 0.973 32.826 31.823 0.050 0.000 0.999 87 V HN 0.882 nan 8.190 nan 0.000 0.447 88 S N 3.386 119.161 115.700 0.125 0.000 2.586 88 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 88 S C 0.078 174.807 174.600 0.214 0.000 1.281 88 S CA -0.563 57.750 58.200 0.188 0.000 1.035 88 S CB 1.584 64.957 63.200 0.289 0.000 0.962 88 S HN 0.866 nan 8.310 nan 0.000 0.512 89 T N -0.702 113.987 114.554 0.226 0.000 2.893 89 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 89 T C -0.570 174.278 174.700 0.246 0.000 1.028 89 T CA -0.851 61.376 62.100 0.212 0.000 0.995 89 T CB 0.638 69.586 68.868 0.132 0.000 1.051 89 T HN 0.655 nan 8.240 nan 0.000 0.470 90 I N 1.478 122.150 120.570 0.170 0.000 2.499 90 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 90 I C -0.188 175.943 176.117 0.023 0.000 1.048 90 I CA -0.999 60.336 61.300 0.058 0.000 1.062 90 I CB 1.948 39.812 38.000 -0.226 0.000 1.238 90 I HN 0.830 nan 8.210 nan 0.000 0.426 91 C N 8.234 127.554 119.300 0.033 0.000 2.281 91 C HA 0.566 5.026 4.460 -0.000 0.000 0.336 91 C C 0.067 175.057 174.990 0.000 0.000 1.217 91 C CA -0.301 58.734 59.018 0.029 0.000 1.730 91 C CB -1.258 26.505 27.740 0.039 0.000 2.338 91 C HN 0.616 nan 8.230 nan 0.000 0.521 92 I N 7.606 128.178 120.570 0.003 0.000 2.354 92 I HA 0.506 4.676 4.170 -0.000 0.000 0.286 92 I C 1.093 177.223 176.117 0.022 0.000 1.007 92 I CA 0.810 62.107 61.300 -0.006 0.000 1.167 92 I CB 1.078 39.070 38.000 -0.013 0.000 1.320 92 I HN 1.019 nan 8.210 nan 0.000 0.458 93 G N 6.028 114.840 108.800 0.019 0.000 5.356 93 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.309 93 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.309 93 G C -0.155 174.767 174.900 0.036 0.000 1.451 93 G CA 0.555 45.672 45.100 0.027 0.000 0.978 93 G HN 0.531 nan 8.290 nan 0.000 0.771 94 M N 0.825 120.452 119.600 0.044 0.000 2.378 94 M HA 0.820 5.300 4.480 -0.000 0.000 0.289 94 M C -0.940 175.389 176.300 0.048 0.000 1.136 94 M CA 0.101 55.433 55.300 0.053 0.000 0.917 94 M CB 2.134 34.774 32.600 0.066 0.000 1.669 94 M HN 1.913 nan 8.290 nan 0.000 0.461 95 A N 3.756 126.600 122.820 0.040 0.000 2.409 95 A HA 0.935 5.255 4.320 -0.000 0.000 0.300 95 A C -1.016 176.568 177.584 0.000 0.000 1.273 95 A CA -0.144 51.913 52.037 0.032 0.000 0.774 95 A CB 0.262 19.286 19.000 0.040 0.000 1.144 95 A HN 1.248 nan 8.150 nan 0.000 0.472 96 A N 1.793 124.601 122.820 -0.020 0.000 2.356 96 A HA 0.895 5.214 4.320 -0.000 0.000 0.323 96 A C 0.807 178.323 177.584 -0.113 0.000 1.119 96 A CA 0.352 52.324 52.037 -0.109 0.000 0.790 96 A CB 0.946 19.872 19.000 -0.124 0.000 1.273 96 A HN 2.300 nan 8.150 nan 0.000 0.452 97 S N -0.105 115.458 115.700 -0.229 0.000 4.112 97 S HA -0.262 4.208 4.470 -0.000 0.000 0.602 97 S C 1.574 176.194 174.600 0.033 0.000 1.939 97 S CA 1.764 59.889 58.200 -0.125 0.000 4.230 97 S CB -1.063 62.120 63.200 -0.029 0.000 0.245 97 S HN 0.918 nan 8.310 nan 0.000 0.530 98 M N 1.693 121.325 119.600 0.052 0.000 2.358 98 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 98 M C 2.217 178.602 176.300 0.142 0.000 1.064 98 M CA 1.940 57.288 55.300 0.079 0.000 1.093 98 M CB -2.155 30.454 32.600 0.015 0.000 1.401 98 M HN 0.690 nan 8.290 nan 0.000 0.440 99 G N -0.514 108.339 108.800 0.087 0.000 2.403 99 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 99 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 99 G C 1.616 176.571 174.900 0.093 0.000 1.154 99 G CA 0.836 45.988 45.100 0.087 0.000 0.784 99 G HN 0.535 nan 8.290 nan 0.000 0.538 100 A N 0.152 123.016 122.820 0.073 0.000 1.968 100 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 100 A C 2.054 179.699 177.584 0.102 0.000 1.169 100 A CA 1.074 53.147 52.037 0.059 0.000 0.638 100 A CB -0.415 18.588 19.000 0.006 0.000 0.812 100 A HN 0.344 nan 8.150 nan 0.000 0.446 101 F N 0.681 120.628 119.950 -0.005 0.000 2.113 101 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 101 F C 1.843 177.657 175.800 0.024 0.000 1.103 101 F CA 1.674 59.667 58.000 -0.012 0.000 1.248 101 F CB -0.188 38.788 39.000 -0.040 0.000 0.999 101 F HN 0.129 nan 8.300 nan 0.000 0.475 102 L N -0.385 120.958 121.223 0.200 0.000 2.141 102 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 102 L C 2.350 179.260 176.870 0.066 0.000 1.094 102 L CA 0.671 55.600 54.840 0.148 0.000 0.763 102 L CB -0.756 41.423 42.059 0.200 0.000 0.908 102 L HN 0.291 nan 8.230 nan 0.000 0.437 103 L N 0.564 121.821 121.223 0.056 0.000 2.017 103 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 103 L C 2.548 179.416 176.870 -0.003 0.000 1.073 103 L CA 2.046 56.911 54.840 0.042 0.000 0.745 103 L CB -0.659 41.427 42.059 0.044 0.000 0.894 103 L HN 0.113 nan 8.230 nan 0.000 0.432 104 A N -0.793 121.995 122.820 -0.053 0.000 2.172 104 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 104 A C 2.210 179.721 177.584 -0.122 0.000 1.154 104 A CA 1.162 53.142 52.037 -0.094 0.000 0.701 104 A CB -0.909 18.016 19.000 -0.126 0.000 0.789 104 A HN 0.575 nan 8.150 nan 0.000 0.465 105 A N -0.375 122.378 122.820 -0.112 0.000 2.218 105 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 105 A C 1.423 179.021 177.584 0.022 0.000 1.168 105 A CA 0.578 52.606 52.037 -0.015 0.000 0.804 105 A CB -0.738 18.339 19.000 0.127 0.000 0.834 105 A HN 0.651 nan 8.150 nan 0.000 0.482 106 G N -0.187 108.621 108.800 0.012 0.000 2.664 106 G HA2 0.328 4.287 3.960 -0.000 0.000 0.242 106 G HA3 0.328 4.287 3.960 -0.000 0.000 0.242 106 G C -0.052 174.844 174.900 -0.005 0.000 1.225 106 G CA -0.189 44.924 45.100 0.022 0.000 0.849 106 G HN 0.363 nan 8.290 nan 0.000 0.581 107 E N -0.211 119.989 120.200 0.000 0.000 2.529 107 E HA 0.068 4.418 4.350 -0.000 0.000 0.259 107 E C 0.290 176.865 176.600 -0.041 0.000 0.966 107 E CA 0.043 56.434 56.400 -0.015 0.000 0.937 107 E CB 0.402 30.103 29.700 0.001 0.000 0.923 107 E HN 0.215 nan 8.360 nan 0.000 0.468 108 K N 2.904 123.278 120.400 -0.044 0.000 2.466 108 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 108 K C 0.921 177.477 176.600 -0.074 0.000 1.048 108 K CA 1.426 57.678 56.287 -0.060 0.000 1.088 108 K CB 0.033 32.505 32.500 -0.046 0.000 0.884 108 K HN 0.729 nan 8.250 nan 0.000 0.478 109 G N 3.265 111.996 108.800 -0.116 0.000 2.234 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 109 G C 0.218 174.970 174.900 -0.246 0.000 0.997 109 G CA 0.178 45.194 45.100 -0.141 0.000 0.623 109 G HN 0.550 nan 8.290 nan 0.000 0.514 110 K N 0.418 120.674 120.400 -0.239 0.000 2.726 110 K HA 0.291 4.611 4.320 -0.000 0.000 0.209 110 K C 0.309 176.664 176.600 -0.407 0.000 1.082 110 K CA -0.423 55.676 56.287 -0.314 0.000 1.081 110 K CB 0.835 33.362 32.500 0.045 0.000 0.830 110 K HN 0.221 nan 8.250 nan 0.000 0.470 111 R N 1.080 121.282 120.500 -0.497 0.000 2.246 111 R HA 0.320 4.659 4.340 -0.000 0.000 0.332 111 R C -0.964 175.110 176.300 -0.375 0.000 0.974 111 R CA -0.444 55.501 56.100 -0.259 0.000 0.837 111 R CB 0.603 30.822 30.300 -0.136 0.000 1.145 111 R HN 0.028 nan 8.270 nan 0.000 0.467 112 Y N 0.559 120.859 120.300 -0.001 0.000 2.621 112 Y HA 0.783 5.333 4.550 -0.000 0.000 0.334 112 Y C 0.133 176.019 175.900 -0.023 0.000 1.074 112 Y CA -1.223 56.868 58.100 -0.015 0.000 1.149 112 Y CB 1.903 40.345 38.460 -0.030 0.000 1.302 112 Y HN 0.546 nan 8.280 nan 0.000 0.501 113 A N 1.077 123.992 122.820 0.158 0.000 2.540 113 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 113 A C -1.921 175.689 177.584 0.043 0.000 1.056 113 A CA -0.631 51.447 52.037 0.069 0.000 0.700 113 A CB 0.884 19.914 19.000 0.049 0.000 1.280 113 A HN 0.513 nan 8.150 nan 0.000 0.398 114 L N 2.466 123.693 121.223 0.007 0.000 2.452 114 L HA 0.320 4.659 4.340 -0.000 0.000 0.267 114 L C -1.226 175.649 176.870 0.008 0.000 1.188 114 L CA -1.216 53.620 54.840 -0.006 0.000 0.821 114 L CB -0.139 41.904 42.059 -0.027 0.000 1.102 114 L HN 0.516 nan 8.230 nan 0.000 0.470 115 P HA -0.186 nan 4.420 nan 0.000 0.218 115 P C 0.214 177.519 177.300 0.009 0.000 1.154 115 P CA 1.682 64.787 63.100 0.009 0.000 0.872 115 P CB 0.170 31.873 31.700 0.005 0.000 0.790 116 N N -2.210 116.493 118.700 0.006 0.000 2.238 116 N HA 0.112 4.852 4.740 -0.000 0.000 0.222 116 N C -0.300 175.217 175.510 0.011 0.000 1.133 116 N CA -0.086 52.968 53.050 0.007 0.000 0.854 116 N CB 0.124 38.612 38.487 0.002 0.000 1.041 116 N HN -0.023 nan 8.380 nan 0.000 0.510 117 S N 0.688 116.397 115.700 0.015 0.000 2.584 117 S HA 0.115 4.585 4.470 -0.000 0.000 0.270 117 S C 0.294 174.913 174.600 0.032 0.000 1.346 117 S CA 0.033 58.246 58.200 0.022 0.000 1.018 117 S CB 1.005 64.218 63.200 0.021 0.000 0.899 117 S HN 0.193 nan 8.310 nan 0.000 0.542 118 E N 0.250 120.477 120.200 0.045 0.000 2.277 118 E HA 0.630 4.980 4.350 -0.000 0.000 0.266 118 E C -1.494 175.144 176.600 0.065 0.000 0.901 118 E CA -0.727 55.715 56.400 0.070 0.000 0.782 118 E CB 1.976 31.740 29.700 0.106 0.000 1.228 118 E HN 0.265 nan 8.360 nan 0.000 0.424 119 V N 3.206 123.155 119.914 0.058 0.000 2.623 119 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 119 V C -0.697 175.368 176.094 -0.049 0.000 1.054 119 V CA -0.722 61.583 62.300 0.009 0.000 0.882 119 V CB 1.867 33.692 31.823 0.003 0.000 1.002 119 V HN 0.620 nan 8.190 nan 0.000 0.424 120 M N 7.365 126.876 119.600 -0.149 0.000 2.326 120 M HA 0.687 5.167 4.480 -0.000 0.000 0.306 120 M C -1.496 174.588 176.300 -0.361 0.000 1.054 120 M CA -0.566 54.506 55.300 -0.381 0.000 0.922 120 M CB 1.875 34.005 32.600 -0.783 0.000 1.632 120 M HN 0.778 nan 8.290 nan 0.000 0.436 121 I N 2.470 122.846 120.570 -0.322 0.000 2.569 121 I HA 0.737 4.907 4.170 -0.000 0.000 0.296 121 I C -0.879 175.156 176.117 -0.136 0.000 1.028 121 I CA -0.535 60.649 61.300 -0.194 0.000 1.082 121 I CB 2.293 40.252 38.000 -0.067 0.000 1.264 121 I HN 0.955 nan 8.210 nan 0.000 0.429 122 H N 2.407 121.412 119.070 -0.109 0.000 3.054 122 H HA 0.483 5.039 4.556 -0.000 0.000 0.271 122 H C -1.610 173.681 175.328 -0.061 0.000 1.551 122 H CA -1.248 54.741 56.048 -0.098 0.000 1.196 122 H CB 1.030 30.718 29.762 -0.124 0.000 1.867 122 H HN 0.729 nan 8.280 nan 0.000 0.637 123 Q N 0.073 119.828 119.800 -0.075 0.000 2.180 123 Q HA 0.531 4.871 4.340 -0.000 0.000 0.241 123 Q C -2.775 173.052 176.000 -0.288 0.000 0.970 123 Q CA -2.071 53.652 55.803 -0.133 0.000 0.919 123 Q CB 1.078 29.758 28.738 -0.097 0.000 1.222 123 Q HN 0.295 nan 8.270 nan 0.000 0.482 124 P HA 0.081 nan 4.420 nan 0.000 0.269 124 P C -1.095 176.090 177.300 -0.191 0.000 1.215 124 P CA 0.113 63.110 63.100 -0.171 0.000 0.780 124 P CB 0.460 32.093 31.700 -0.112 0.000 0.898 125 L N 1.306 122.429 121.223 -0.167 0.000 2.354 125 L HA 0.879 5.219 4.340 -0.000 0.000 0.269 125 L C 0.766 177.587 176.870 -0.081 0.000 1.005 125 L CA -0.217 54.544 54.840 -0.132 0.000 0.819 125 L CB 2.181 44.159 42.059 -0.136 0.000 1.311 125 L HN 0.581 nan 8.230 nan 0.000 0.423 126 G N 0.333 109.095 108.800 -0.063 0.000 2.428 126 G HA2 0.670 4.630 3.960 -0.000 0.000 0.305 126 G HA3 0.670 4.630 3.960 -0.000 0.000 0.305 126 G C -1.406 173.472 174.900 -0.036 0.000 1.260 126 G CA 0.096 45.169 45.100 -0.046 0.000 0.853 126 G HN 0.906 nan 8.290 nan 0.000 0.480 127 G N -1.997 106.786 108.800 -0.029 0.000 2.606 127 G HA2 0.956 4.916 3.960 -0.000 0.000 0.300 127 G HA3 0.956 4.916 3.960 -0.000 0.000 0.300 127 G C -1.257 173.631 174.900 -0.020 0.000 1.360 127 G CA 0.344 45.429 45.100 -0.024 0.000 0.783 127 G HN 2.204 nan 8.290 nan 0.000 0.484 128 A N -0.309 122.501 122.820 -0.017 0.000 2.572 128 A HA 0.683 5.003 4.320 -0.000 0.000 0.303 128 A C -1.462 176.115 177.584 -0.012 0.000 1.059 128 A CA -0.429 51.599 52.037 -0.015 0.000 0.788 128 A CB 1.467 20.457 19.000 -0.016 0.000 1.282 128 A HN 1.663 nan 8.150 nan 0.000 0.397 129 Q N 1.195 120.989 119.800 -0.010 0.000 2.289 129 Q HA 0.854 5.194 4.340 -0.000 0.000 0.270 129 Q C 0.028 176.023 176.000 -0.008 0.000 1.038 129 Q CA -0.154 55.644 55.803 -0.009 0.000 0.812 129 Q CB 1.762 30.495 28.738 -0.008 0.000 1.300 129 Q HN 2.466 nan 8.270 nan 0.000 0.427 130 G N 0.999 109.795 108.800 -0.007 0.000 2.403 130 G HA2 0.062 4.021 3.960 -0.000 0.000 0.223 130 G HA3 0.062 4.021 3.960 -0.000 0.000 0.223 130 G C -1.370 173.527 174.900 -0.006 0.000 1.287 130 G CA -0.930 44.166 45.100 -0.006 0.000 0.982 130 G HN 0.618 nan 8.290 nan 0.000 0.471 131 Q N 0.105 119.901 119.800 -0.006 0.000 2.417 131 Q HA 0.508 4.848 4.340 -0.000 0.000 0.241 131 Q C 1.709 177.705 176.000 -0.006 0.000 1.008 131 Q CA 0.080 55.880 55.803 -0.005 0.000 0.901 131 Q CB 1.410 30.145 28.738 -0.005 0.000 1.259 131 Q HN 0.997 nan 8.270 nan 0.000 0.489 132 A N 1.764 124.581 122.820 -0.006 0.000 1.903 132 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 132 A C 2.083 179.663 177.584 -0.006 0.000 1.191 132 A CA 2.541 54.575 52.037 -0.006 0.000 0.638 132 A CB -1.115 17.882 19.000 -0.005 0.000 0.823 132 A HN 0.856 nan 8.150 nan 0.000 0.451 133 T N -0.391 114.159 114.554 -0.006 0.000 2.699 133 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 133 T C 1.777 176.473 174.700 -0.007 0.000 1.036 133 T CA 1.876 63.973 62.100 -0.006 0.000 1.147 133 T CB -0.276 68.589 68.868 -0.005 0.000 0.862 133 T HN 0.697 nan 8.240 nan 0.000 0.446 134 E N 0.170 120.366 120.200 -0.007 0.000 2.107 134 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 134 E C 2.200 178.794 176.600 -0.009 0.000 0.982 134 E CA 0.632 57.027 56.400 -0.008 0.000 0.809 134 E CB -0.056 29.640 29.700 -0.008 0.000 0.756 134 E HN 0.338 nan 8.360 nan 0.000 0.459 135 I N 1.414 121.978 120.570 -0.009 0.000 2.286 135 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 135 I C 2.448 178.558 176.117 -0.011 0.000 1.115 135 I CA 1.416 62.709 61.300 -0.011 0.000 1.392 135 I CB -1.005 36.989 38.000 -0.010 0.000 1.065 135 I HN 0.231 nan 8.210 nan 0.000 0.418 136 E N 1.416 121.610 120.200 -0.010 0.000 2.077 136 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 136 E C 2.413 179.007 176.600 -0.011 0.000 0.989 136 E CA 1.124 57.518 56.400 -0.010 0.000 0.800 136 E CB -0.018 29.677 29.700 -0.008 0.000 0.746 136 E HN 0.431 nan 8.360 nan 0.000 0.452 137 I N 0.938 121.502 120.570 -0.010 0.000 2.226 137 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 137 I C 2.557 178.666 176.117 -0.014 0.000 1.100 137 I CA 1.091 62.385 61.300 -0.011 0.000 1.374 137 I CB -0.298 37.696 38.000 -0.010 0.000 1.057 137 I HN 0.218 nan 8.210 nan 0.000 0.413 138 A N 0.546 123.358 122.820 -0.015 0.000 1.898 138 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 138 A C 2.526 180.098 177.584 -0.020 0.000 1.181 138 A CA 1.664 53.690 52.037 -0.018 0.000 0.620 138 A CB -0.756 18.233 19.000 -0.018 0.000 0.819 138 A HN 0.422 nan 8.150 nan 0.000 0.442 139 A N 0.060 122.869 122.820 -0.018 0.000 1.858 139 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 139 A C 2.110 179.683 177.584 -0.019 0.000 1.190 139 A CA 1.827 53.852 52.037 -0.020 0.000 0.617 139 A CB -0.510 18.481 19.000 -0.016 0.000 0.827 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 K N -0.860 119.530 120.400 -0.016 0.000 2.063 140 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 140 K C 2.409 178.999 176.600 -0.018 0.000 1.048 140 K CA 1.568 57.846 56.287 -0.015 0.000 0.928 140 K CB -0.206 32.287 32.500 -0.012 0.000 0.713 140 K HN 0.454 nan 8.250 nan 0.000 0.442 141 R N 1.173 121.661 120.500 -0.020 0.000 2.066 141 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 141 R C 2.291 178.572 176.300 -0.030 0.000 1.131 141 R CA 1.241 57.327 56.100 -0.023 0.000 0.955 141 R CB -0.238 30.049 30.300 -0.023 0.000 0.851 141 R HN 0.213 nan 8.270 nan 0.000 0.432 142 I N 0.826 121.376 120.570 -0.033 0.000 2.394 142 I HA -0.233 3.936 4.170 -0.000 0.000 0.251 142 I C 1.806 177.898 176.117 -0.042 0.000 1.136 142 I CA 0.950 62.224 61.300 -0.043 0.000 1.425 142 I CB 0.130 38.103 38.000 -0.046 0.000 1.079 142 I HN 0.271 nan 8.210 nan 0.000 0.425 143 L N -0.015 121.188 121.223 -0.033 0.000 2.156 143 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 143 L C 2.366 179.220 176.870 -0.026 0.000 1.095 143 L CA 0.907 55.730 54.840 -0.028 0.000 0.770 143 L CB -0.372 41.675 42.059 -0.021 0.000 0.914 143 L HN 0.296 nan 8.230 nan 0.000 0.439 144 L N -0.664 120.544 121.223 -0.025 0.000 2.072 144 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 144 L C 2.470 179.322 176.870 -0.031 0.000 1.079 144 L CA 1.024 55.851 54.840 -0.022 0.000 0.752 144 L CB -0.301 41.747 42.059 -0.018 0.000 0.906 144 L HN 0.272 nan 8.230 nan 0.000 0.436 145 L N -0.495 120.702 121.223 -0.043 0.000 2.083 145 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 145 L C 2.814 179.640 176.870 -0.073 0.000 1.083 145 L CA 1.199 56.000 54.840 -0.065 0.000 0.752 145 L CB -0.526 41.487 42.059 -0.076 0.000 0.899 145 L HN 0.283 nan 8.230 nan 0.000 0.433 146 R N 0.181 120.646 120.500 -0.058 0.000 2.081 146 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 146 R C 1.879 178.162 176.300 -0.029 0.000 1.131 146 R CA 1.797 57.867 56.100 -0.049 0.000 0.960 146 R CB -0.117 30.159 30.300 -0.040 0.000 0.856 146 R HN 0.322 nan 8.270 nan 0.000 0.436 147 D N 0.353 120.741 120.400 -0.021 0.000 2.117 147 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 147 D C 1.697 177.996 176.300 -0.001 0.000 0.987 147 D CA 1.168 55.164 54.000 -0.006 0.000 0.829 147 D CB -0.067 40.730 40.800 -0.004 0.000 0.961 147 D HN 0.259 nan 8.370 nan 0.000 0.460 148 K N 0.466 120.856 120.400 -0.015 0.000 2.057 148 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 148 K C 2.296 178.891 176.600 -0.008 0.000 1.049 148 K CA 0.726 57.007 56.287 -0.011 0.000 0.931 148 K CB -0.078 32.404 32.500 -0.029 0.000 0.714 148 K HN 0.081 nan 8.250 nan 0.000 0.440 149 L N 0.851 122.040 121.223 -0.057 0.000 2.109 149 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 149 L C 2.013 178.955 176.870 0.121 0.000 1.086 149 L CA 0.850 55.657 54.840 -0.055 0.000 0.760 149 L CB -0.475 41.451 42.059 -0.222 0.000 0.910 149 L HN 0.212 nan 8.230 nan 0.000 0.437 150 N N 0.312 119.049 118.700 0.060 0.000 2.244 150 N HA -0.137 4.602 4.740 -0.000 0.000 0.183 150 N C 1.733 177.283 175.510 0.066 0.000 1.016 150 N CA 1.073 54.167 53.050 0.073 0.000 0.866 150 N CB -0.061 38.452 38.487 0.043 0.000 0.980 150 N HN 0.294 nan 8.380 nan 0.000 0.430 151 K N 0.138 120.570 120.400 0.053 0.000 2.097 151 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 151 K C 1.845 178.474 176.600 0.049 0.000 1.050 151 K CA 0.619 56.932 56.287 0.043 0.000 0.938 151 K CB 0.013 32.535 32.500 0.037 0.000 0.718 151 K HN -0.042 nan 8.250 nan 0.000 0.442 152 V N 1.747 121.709 119.914 0.079 0.000 2.358 152 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 152 V C 2.170 178.255 176.094 -0.015 0.000 1.047 152 V CA 1.458 63.787 62.300 0.047 0.000 1.035 152 V CB -0.341 31.518 31.823 0.060 0.000 0.658 152 V HN 0.285 nan 8.190 nan 0.000 0.452 153 L N -0.067 121.182 121.223 0.043 0.000 2.083 153 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 153 L C 2.734 179.595 176.870 -0.015 0.000 1.083 153 L CA 1.496 56.337 54.840 0.002 0.000 0.752 153 L CB -0.738 41.381 42.059 0.100 0.000 0.899 153 L HN 0.381 nan 8.230 nan 0.000 0.433 154 A N 0.107 122.927 122.820 0.001 0.000 1.865 154 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 154 A C 2.128 179.687 177.584 -0.041 0.000 1.191 154 A CA 1.939 53.961 52.037 -0.026 0.000 0.623 154 A CB -0.547 18.449 19.000 -0.007 0.000 0.826 154 A HN 0.456 nan 8.150 nan 0.000 0.444 155 E N -0.813 119.374 120.200 -0.022 0.000 2.058 155 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 155 E C 2.324 178.901 176.600 -0.038 0.000 0.997 155 E CA 1.079 57.466 56.400 -0.021 0.000 0.801 155 E CB -0.165 29.538 29.700 0.004 0.000 0.746 155 E HN 0.343 nan 8.360 nan 0.000 0.450 156 R N 0.070 120.539 120.500 -0.052 0.000 2.115 156 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 156 R C 2.485 178.740 176.300 -0.076 0.000 1.111 156 R CA 1.752 57.812 56.100 -0.067 0.000 0.976 156 R CB -0.811 29.424 30.300 -0.108 0.000 0.870 156 R HN 0.376 nan 8.270 nan 0.000 0.445 157 T N -4.266 110.233 114.554 -0.092 0.000 3.040 157 T HA 0.211 4.561 4.350 -0.000 0.000 0.252 157 T C 1.456 176.062 174.700 -0.157 0.000 1.064 157 T CA 0.891 62.912 62.100 -0.132 0.000 1.110 157 T CB 0.535 69.281 68.868 -0.204 0.000 0.921 157 T HN 0.347 nan 8.240 nan 0.000 0.480 158 G N 0.850 109.570 108.800 -0.133 0.000 2.179 158 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 158 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 158 G C -0.079 174.734 174.900 -0.145 0.000 0.990 158 G CA -0.240 44.789 45.100 -0.118 0.000 0.646 158 G HN 0.609 nan 8.290 nan 0.000 0.517 159 Q N 1.265 120.942 119.800 -0.206 0.000 2.259 159 Q HA 0.447 4.787 4.340 -0.000 0.000 0.249 159 Q C -2.100 173.837 176.000 -0.105 0.000 0.914 159 Q CA -1.682 53.997 55.803 -0.208 0.000 0.904 159 Q CB 1.633 30.157 28.738 -0.357 0.000 1.213 159 Q HN 0.380 nan 8.270 nan 0.000 0.428 160 P HA -0.000 nan 4.420 nan 0.000 0.274 160 P C 0.753 178.044 177.300 -0.015 0.000 1.237 160 P CA -0.424 62.656 63.100 -0.033 0.000 0.793 160 P CB 0.917 32.603 31.700 -0.022 0.000 0.977 161 L N 2.343 123.564 121.223 -0.003 0.000 2.013 161 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 161 L C 2.129 179.010 176.870 0.019 0.000 1.073 161 L CA 2.058 56.904 54.840 0.011 0.000 0.753 161 L CB -1.360 40.706 42.059 0.011 0.000 0.890 161 L HN 0.394 nan 8.230 nan 0.000 0.432 162 E N -1.307 118.902 120.200 0.015 0.000 2.338 162 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 162 E C 2.122 178.740 176.600 0.031 0.000 1.007 162 E CA 0.985 57.397 56.400 0.020 0.000 0.849 162 E CB -0.060 29.648 29.700 0.014 0.000 0.774 162 E HN 0.456 nan 8.360 nan 0.000 0.506 163 V N 1.340 121.274 119.914 0.033 0.000 2.446 163 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 163 V C 2.144 178.299 176.094 0.102 0.000 1.039 163 V CA 0.862 63.198 62.300 0.059 0.000 1.045 163 V CB -0.178 31.669 31.823 0.040 0.000 0.681 163 V HN 0.259 nan 8.190 nan 0.000 0.459 164 I N 0.500 121.124 120.570 0.090 0.000 2.151 164 I HA -0.281 3.888 4.170 -0.000 0.000 0.243 164 I C 2.529 178.702 176.117 0.094 0.000 1.080 164 I CA 2.019 63.395 61.300 0.127 0.000 1.339 164 I CB -1.130 36.924 38.000 0.090 0.000 1.039 164 I HN 0.529 nan 8.210 nan 0.000 0.409 165 E N 1.016 121.252 120.200 0.060 0.000 2.058 165 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 165 E C 2.494 179.116 176.600 0.037 0.000 0.997 165 E CA 1.365 57.789 56.400 0.040 0.000 0.801 165 E CB -0.116 29.600 29.700 0.026 0.000 0.746 165 E HN 0.300 nan 8.360 nan 0.000 0.450 166 R N 0.168 120.693 120.500 0.042 0.000 2.081 166 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 166 R C 1.326 177.648 176.300 0.037 0.000 1.131 166 R CA 1.954 58.075 56.100 0.036 0.000 0.960 166 R CB -0.079 30.245 30.300 0.040 0.000 0.856 166 R HN 0.189 nan 8.270 nan 0.000 0.436 167 D N -0.767 119.667 120.400 0.057 0.000 2.348 167 D HA -0.065 4.574 4.640 -0.000 0.000 0.216 167 D C 1.186 177.487 176.300 0.002 0.000 0.970 167 D CA 1.369 55.389 54.000 0.033 0.000 0.889 167 D CB 0.308 41.154 40.800 0.077 0.000 0.912 167 D HN 0.427 nan 8.370 nan 0.000 0.524 168 T N -3.246 111.323 114.554 0.024 0.000 3.085 168 T HA 0.076 4.426 4.350 -0.000 0.000 0.264 168 T C 1.234 175.944 174.700 0.017 0.000 1.019 168 T CA -0.277 61.836 62.100 0.021 0.000 0.910 168 T CB 0.489 69.384 68.868 0.045 0.000 1.059 168 T HN -0.186 nan 8.240 nan 0.000 0.542 169 D N 2.100 122.507 120.400 0.011 0.000 2.133 169 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 169 D C 0.942 177.243 176.300 0.002 0.000 0.997 169 D CA 1.125 55.127 54.000 0.004 0.000 0.840 169 D CB 0.296 41.100 40.800 0.006 0.000 0.947 169 D HN 0.445 nan 8.370 nan 0.000 0.452 170 R N 0.079 120.584 120.500 0.009 0.000 2.888 170 R HA 0.315 4.655 4.340 -0.000 0.000 0.266 170 R C -1.000 175.310 176.300 0.016 0.000 1.020 170 R CA -0.934 55.176 56.100 0.017 0.000 0.963 170 R CB 0.637 30.951 30.300 0.023 0.000 1.197 170 R HN -0.053 nan 8.270 nan 0.000 0.481 171 D N 1.682 122.099 120.400 0.028 0.000 2.581 171 D HA -0.084 4.555 4.640 -0.000 0.000 0.238 171 D C -0.262 175.959 176.300 -0.133 0.000 1.145 171 D CA 1.055 55.013 54.000 -0.071 0.000 0.866 171 D CB 0.114 40.901 40.800 -0.022 0.000 1.151 171 D HN 0.387 nan 8.370 nan 0.000 0.500 172 N N 2.765 121.303 118.700 -0.270 0.000 2.626 172 N HA 0.197 4.937 4.740 -0.000 0.000 0.242 172 N C -1.102 174.235 175.510 -0.288 0.000 1.005 172 N CA -0.599 52.333 53.050 -0.196 0.000 0.905 172 N CB 0.348 38.733 38.487 -0.169 0.000 1.128 172 N HN 0.080 nan 8.380 nan 0.000 0.512 173 F N 2.320 122.228 119.950 -0.071 0.000 2.420 173 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 173 F C 0.615 176.370 175.800 -0.075 0.000 1.108 173 F CA -0.206 57.753 58.000 -0.069 0.000 1.162 173 F CB 1.080 40.051 39.000 -0.047 0.000 1.118 173 F HN 0.128 nan 8.300 nan 0.000 0.510 174 K N 1.708 122.160 120.400 0.086 0.000 2.375 174 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 174 K C -0.468 176.159 176.600 0.045 0.000 0.942 174 K CA -0.930 55.372 56.287 0.025 0.000 0.806 174 K CB 2.097 34.565 32.500 -0.053 0.000 1.227 174 K HN 0.671 nan 8.250 nan 0.000 0.430 175 S N 0.449 116.168 115.700 0.032 0.000 2.661 175 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 175 S C 1.278 175.894 174.600 0.026 0.000 1.225 175 S CA -0.225 57.992 58.200 0.029 0.000 0.986 175 S CB 1.218 64.430 63.200 0.020 0.000 1.008 175 S HN 0.697 nan 8.310 nan 0.000 0.565 176 A N 0.445 123.280 122.820 0.025 0.000 1.933 176 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 176 A C 2.002 179.602 177.584 0.027 0.000 1.175 176 A CA 1.749 53.802 52.037 0.027 0.000 0.628 176 A CB -1.175 17.841 19.000 0.026 0.000 0.814 176 A HN 0.838 nan 8.150 nan 0.000 0.444 177 E N 0.347 120.562 120.200 0.024 0.000 2.051 177 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 177 E C 1.915 178.534 176.600 0.032 0.000 0.991 177 E CA 1.630 58.045 56.400 0.025 0.000 0.799 177 E CB -0.347 29.366 29.700 0.021 0.000 0.748 177 E HN 0.777 nan 8.360 nan 0.000 0.449 178 E N 0.312 120.529 120.200 0.029 0.000 2.106 178 E HA -0.107 4.242 4.350 -0.000 0.000 0.192 178 E C 2.008 178.641 176.600 0.055 0.000 0.984 178 E CA 0.862 57.282 56.400 0.034 0.000 0.806 178 E CB -0.151 29.554 29.700 0.008 0.000 0.750 178 E HN 0.262 nan 8.360 nan 0.000 0.458 179 A N 1.300 124.146 122.820 0.043 0.000 1.902 179 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 179 A C 2.170 179.806 177.584 0.086 0.000 1.181 179 A CA 1.011 53.086 52.037 0.063 0.000 0.623 179 A CB -0.487 18.536 19.000 0.038 0.000 0.818 179 A HN 0.227 nan 8.150 nan 0.000 0.443 180 L N -0.059 121.197 121.223 0.055 0.000 1.994 180 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 180 L C 2.299 179.199 176.870 0.050 0.000 1.071 180 L CA 2.809 57.672 54.840 0.037 0.000 0.745 180 L CB -0.672 41.401 42.059 0.022 0.000 0.892 180 L HN 0.457 nan 8.230 nan 0.000 0.431 181 E N -1.362 118.878 120.200 0.066 0.000 2.118 181 E HA -0.319 4.031 4.350 -0.000 0.000 0.195 181 E C 2.056 178.722 176.600 0.110 0.000 0.992 181 E CA 1.596 58.040 56.400 0.072 0.000 0.804 181 E CB -0.536 29.209 29.700 0.075 0.000 0.741 181 E HN 0.632 nan 8.360 nan 0.000 0.458 182 Y N -0.745 119.550 120.300 -0.008 0.000 2.457 182 Y HA 0.128 4.677 4.550 -0.000 0.000 0.292 182 Y C 1.477 177.366 175.900 -0.017 0.000 1.125 182 Y CA 1.477 59.571 58.100 -0.010 0.000 1.254 182 Y CB 0.400 38.855 38.460 -0.008 0.000 1.012 182 Y HN 0.182 nan 8.280 nan 0.000 0.555 183 G N -0.574 108.252 108.800 0.043 0.000 2.134 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 183 G C 0.814 175.712 174.900 -0.003 0.000 0.993 183 G CA 0.342 45.423 45.100 -0.033 0.000 0.669 183 G HN 0.390 nan 8.290 nan 0.000 0.519 184 L N -0.012 121.253 121.223 0.070 0.000 2.270 184 L HA 0.404 4.743 4.340 -0.000 0.000 0.210 184 L C 1.660 178.533 176.870 0.004 0.000 1.104 184 L CA 1.268 56.140 54.840 0.053 0.000 0.804 184 L CB -0.154 41.964 42.059 0.099 0.000 0.937 184 L HN 0.630 nan 8.230 nan 0.000 0.450 185 I N -6.100 114.467 120.570 -0.004 0.000 3.264 185 I HA 0.391 4.560 4.170 -0.000 0.000 0.315 185 I C -0.384 175.692 176.117 -0.069 0.000 1.154 185 I CA -0.798 60.477 61.300 -0.041 0.000 0.962 185 I CB 1.862 39.850 38.000 -0.020 0.000 1.265 185 I HN -0.244 nan 8.210 nan 0.000 0.463 186 D N 0.457 120.776 120.400 -0.135 0.000 2.431 186 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 186 D C 0.016 176.245 176.300 -0.119 0.000 1.030 186 D CA 0.750 54.665 54.000 -0.142 0.000 0.897 186 D CB 1.082 41.756 40.800 -0.210 0.000 1.058 186 D HN 0.462 nan 8.370 nan 0.000 0.500 187 K N 0.466 120.784 120.400 -0.136 0.000 2.527 187 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 187 K C -1.664 174.976 176.600 0.067 0.000 0.937 187 K CA -0.551 55.722 56.287 -0.024 0.000 0.826 187 K CB 2.373 34.879 32.500 0.009 0.000 1.359 187 K HN -0.216 nan 8.250 nan 0.000 0.434 188 I N 4.656 125.270 120.570 0.073 0.000 2.336 188 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 188 I C -0.298 175.871 176.117 0.085 0.000 0.991 188 I CA -0.912 60.434 61.300 0.076 0.000 1.227 188 I CB 1.269 39.295 38.000 0.043 0.000 1.366 188 I HN 0.410 nan 8.210 nan 0.000 0.466 189 L N 6.770 128.041 121.223 0.080 0.000 2.342 189 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 189 L C 1.540 178.417 176.870 0.012 0.000 1.095 189 L CA -0.231 54.631 54.840 0.036 0.000 0.843 189 L CB 0.642 42.689 42.059 -0.020 0.000 1.201 189 L HN 0.778 nan 8.230 nan 0.000 0.445 190 T N -1.001 113.562 114.554 0.014 0.000 2.571 190 T HA -0.077 4.273 4.350 -0.000 0.000 0.255 190 T C 0.816 175.513 174.700 -0.004 0.000 1.100 190 T CA 0.687 62.791 62.100 0.006 0.000 1.199 190 T CB -0.063 68.811 68.868 0.009 0.000 0.870 190 T HN 0.503 nan 8.240 nan 0.000 0.399 191 H N 0.000 119.066 119.070 -0.007 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.008 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496