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 3ktk_1_M 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 0.000 176.282 176.300 -0.030 0.000 2.045 18 D CA 0.000 54.005 54.000 0.007 0.000 0.868 18 D CB 0.000 40.832 40.800 0.053 0.000 0.688 19 I N 3.466 123.966 120.570 -0.116 0.000 2.226 19 I HA -0.134 4.037 4.170 0.001 0.000 0.245 19 I C 1.110 177.093 176.117 -0.224 0.000 1.100 19 I CA 1.688 62.857 61.300 -0.219 0.000 1.374 19 I CB -0.298 37.478 38.000 -0.373 0.000 1.057 19 I HN 0.580 nan 8.210 nan 0.000 0.413 20 Y N -0.495 119.812 120.300 0.012 0.000 2.263 20 Y HA -0.137 4.413 4.550 0.001 0.000 0.292 20 Y C 2.974 178.874 175.900 -0.000 0.000 1.130 20 Y CA 1.542 59.647 58.100 0.008 0.000 1.179 20 Y CB -1.281 37.184 38.460 0.008 0.000 0.998 20 Y HN 0.183 nan 8.280 nan 0.000 0.532 21 S N -0.095 115.687 115.700 0.136 0.000 2.419 21 S HA -0.224 4.247 4.470 0.001 0.000 0.233 21 S C 2.251 176.881 174.600 0.051 0.000 1.016 21 S CA 1.354 59.599 58.200 0.075 0.000 0.974 21 S CB -0.173 63.056 63.200 0.048 0.000 0.786 21 S HN 0.340 nan 8.310 nan 0.000 0.492 22 R N 1.113 121.631 120.500 0.029 0.000 2.073 22 R HA 0.188 4.528 4.340 0.001 0.000 0.229 22 R C 2.115 178.426 176.300 0.018 0.000 1.120 22 R CA 1.437 57.545 56.100 0.013 0.000 0.967 22 R CB -0.877 29.416 30.300 -0.012 0.000 0.862 22 R HN 0.483 nan 8.270 nan 0.000 0.436 23 L N 0.094 121.330 121.223 0.023 0.000 2.141 23 L HA -0.112 4.229 4.340 0.001 0.000 0.209 23 L C 2.135 179.010 176.870 0.009 0.000 1.094 23 L CA 0.663 55.510 54.840 0.012 0.000 0.763 23 L CB -0.522 41.554 42.059 0.029 0.000 0.908 23 L HN 0.221 nan 8.230 nan 0.000 0.437 24 L N 0.134 121.383 121.223 0.044 0.000 2.141 24 L HA -0.164 4.177 4.340 0.001 0.000 0.209 24 L C 2.331 179.246 176.870 0.074 0.000 1.094 24 L CA 1.686 56.562 54.840 0.060 0.000 0.763 24 L CB -0.413 41.695 42.059 0.081 0.000 0.908 24 L HN -0.014 nan 8.230 nan 0.000 0.437 25 K N -0.153 120.285 120.400 0.063 0.000 2.280 25 K HA -0.075 4.246 4.320 0.001 0.000 0.202 25 K C 1.008 177.628 176.600 0.032 0.000 1.047 25 K CA 1.106 57.429 56.287 0.060 0.000 0.942 25 K CB -0.201 32.326 32.500 0.045 0.000 0.739 25 K HN 0.384 nan 8.250 nan 0.000 0.457 26 D N 0.125 120.534 120.400 0.015 0.000 2.525 26 D HA 0.122 4.762 4.640 0.001 0.000 0.229 26 D C -0.696 175.593 176.300 -0.019 0.000 1.202 26 D CA -0.012 53.987 54.000 -0.002 0.000 0.828 26 D CB 0.341 41.139 40.800 -0.005 0.000 1.008 26 D HN 0.066 nan 8.370 nan 0.000 0.493 27 R N 0.253 120.747 120.500 -0.010 0.000 3.422 27 R HA -0.159 4.182 4.340 0.001 0.000 0.267 27 R C -0.332 175.926 176.300 -0.070 0.000 1.074 27 R CA 0.572 56.659 56.100 -0.021 0.000 0.718 27 R CB -2.048 28.239 30.300 -0.023 0.000 1.157 27 R HN 0.314 nan 8.270 nan 0.000 0.440 28 I N 1.367 121.874 120.570 -0.105 0.000 2.410 28 I HA 0.390 4.560 4.170 0.001 0.000 0.286 28 I C 0.426 176.440 176.117 -0.171 0.000 1.009 28 I CA -0.804 60.344 61.300 -0.253 0.000 1.111 28 I CB 1.588 39.342 38.000 -0.409 0.000 1.262 28 I HN 0.037 nan 8.210 nan 0.000 0.443 29 I N 6.230 126.708 120.570 -0.154 0.000 2.359 29 I HA 0.362 4.532 4.170 0.001 0.000 0.294 29 I C -0.136 175.953 176.117 -0.047 0.000 0.987 29 I CA -0.569 60.695 61.300 -0.059 0.000 1.225 29 I CB 1.618 39.611 38.000 -0.012 0.000 1.366 29 I HN 0.406 nan 8.210 nan 0.000 0.466 30 M N 6.960 126.558 119.600 -0.002 0.000 2.088 30 M HA 0.279 4.759 4.480 0.001 0.000 0.346 30 M C -0.998 175.302 176.300 -0.000 0.000 1.111 30 M CA -0.848 54.480 55.300 0.046 0.000 1.017 30 M CB 1.217 33.863 32.600 0.075 0.000 1.568 30 M HN 0.318 nan 8.290 nan 0.000 0.445 31 L N 5.087 126.341 121.223 0.052 0.000 2.360 31 L HA 0.565 4.905 4.340 0.001 0.000 0.265 31 L C 0.348 177.241 176.870 0.038 0.000 1.066 31 L CA 0.281 55.140 54.840 0.032 0.000 0.929 31 L CB 0.484 42.578 42.059 0.059 0.000 1.306 31 L HN 0.759 nan 8.230 nan 0.000 0.434 32 G N 2.046 110.845 108.800 -0.001 0.000 4.547 32 G HA2 0.474 4.434 3.960 0.001 0.000 0.301 32 G HA3 0.474 4.434 3.960 0.001 0.000 0.301 32 G C -0.386 174.514 174.900 0.000 0.000 1.240 32 G CA 0.447 45.556 45.100 0.016 0.000 0.970 32 G HN 0.718 nan 8.290 nan 0.000 0.574 33 S N -1.292 114.408 115.700 0.000 0.000 2.587 33 S HA 0.776 5.246 4.470 0.001 0.000 0.269 33 S C -0.048 174.558 174.600 0.010 0.000 1.154 33 S CA -0.194 58.006 58.200 0.000 0.000 0.824 33 S CB 1.240 64.429 63.200 -0.019 0.000 1.118 33 S HN 1.172 nan 8.310 nan 0.000 0.462 34 A N 1.009 123.836 122.820 0.013 0.000 2.507 34 A HA 0.491 4.811 4.320 0.001 0.000 0.235 34 A C 0.217 177.810 177.584 0.014 0.000 1.070 34 A CA -0.247 51.800 52.037 0.017 0.000 0.768 34 A CB -0.599 18.412 19.000 0.017 0.000 1.011 34 A HN 0.805 nan 8.150 nan 0.000 0.502 35 I N 2.488 123.070 120.570 0.020 0.000 2.301 35 I HA 0.257 4.427 4.170 0.001 0.000 0.292 35 I C -0.409 175.716 176.117 0.014 0.000 1.046 35 I CA -0.367 60.945 61.300 0.020 0.000 1.282 35 I CB 0.565 38.584 38.000 0.032 0.000 1.409 35 I HN 0.811 nan 8.210 nan 0.000 0.484 36 D N 3.650 124.055 120.400 0.008 0.000 2.533 36 D HA 0.202 4.842 4.640 0.001 0.000 0.247 36 D C 0.287 176.589 176.300 0.004 0.000 1.056 36 D CA -0.655 53.347 54.000 0.004 0.000 1.054 36 D CB 0.926 41.727 40.800 0.001 0.000 1.400 36 D HN 0.192 nan 8.370 nan 0.000 0.533 37 D N -0.366 120.034 120.400 0.001 0.000 2.158 37 D HA -0.167 4.473 4.640 0.001 0.000 0.197 37 D C 1.360 177.659 176.300 -0.002 0.000 0.995 37 D CA 1.096 55.097 54.000 0.001 0.000 0.846 37 D CB -0.054 40.745 40.800 -0.002 0.000 0.941 37 D HN 0.330 nan 8.370 nan 0.000 0.456 38 N N 0.130 118.827 118.700 -0.005 0.000 2.039 38 N HA -0.110 4.630 4.740 0.001 0.000 0.193 38 N C 2.091 177.594 175.510 -0.011 0.000 1.044 38 N CA 0.665 53.710 53.050 -0.009 0.000 0.847 38 N CB -0.543 37.937 38.487 -0.012 0.000 1.030 38 N HN 0.070 nan 8.380 nan 0.000 0.422 39 V N 1.926 121.834 119.914 -0.010 0.000 2.282 39 V HA -0.257 3.863 4.120 0.001 0.000 0.249 39 V C 2.470 178.564 176.094 -0.000 0.000 1.057 39 V CA 1.969 64.263 62.300 -0.011 0.000 1.032 39 V CB -1.068 30.751 31.823 -0.007 0.000 0.645 39 V HN 0.323 nan 8.190 nan 0.000 0.447 40 A N 0.510 123.335 122.820 0.009 0.000 1.883 40 A HA -0.255 4.065 4.320 0.001 0.000 0.217 40 A C 2.061 179.653 177.584 0.014 0.000 1.186 40 A CA 2.183 54.232 52.037 0.020 0.000 0.624 40 A CB -0.736 18.278 19.000 0.023 0.000 0.822 40 A HN 0.608 nan 8.150 nan 0.000 0.444 41 N N -0.083 118.619 118.700 0.004 0.000 2.166 41 N HA -0.117 4.623 4.740 0.001 0.000 0.186 41 N C 2.013 177.521 175.510 -0.003 0.000 1.019 41 N CA 1.461 54.511 53.050 -0.001 0.000 0.856 41 N CB -0.519 37.964 38.487 -0.007 0.000 0.993 41 N HN 0.505 nan 8.380 nan 0.000 0.426 42 S N 0.727 116.422 115.700 -0.009 0.000 2.345 42 S HA -0.003 4.468 4.470 0.001 0.000 0.220 42 S C 1.914 176.512 174.600 -0.004 0.000 1.031 42 S CA 0.518 58.708 58.200 -0.016 0.000 0.996 42 S CB -0.088 63.096 63.200 -0.028 0.000 0.882 42 S HN 0.084 nan 8.310 nan 0.000 0.445 43 I N 1.769 122.342 120.570 0.005 0.000 2.163 43 I HA -0.114 4.057 4.170 0.001 0.000 0.243 43 I C 2.461 178.598 176.117 0.034 0.000 1.085 43 I CA 1.077 62.389 61.300 0.020 0.000 1.347 43 I CB -1.682 36.336 38.000 0.030 0.000 1.044 43 I HN 0.209 nan 8.210 nan 0.000 0.408 44 V N 0.726 120.658 119.914 0.031 0.000 2.287 44 V HA -0.269 3.852 4.120 0.001 0.000 0.248 44 V C 2.659 178.777 176.094 0.040 0.000 1.053 44 V CA 2.082 64.402 62.300 0.033 0.000 1.027 44 V CB -0.699 31.136 31.823 0.019 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.731 114.987 115.700 0.029 0.000 2.356 45 S HA -0.278 4.192 4.470 0.001 0.000 0.223 45 S C 1.982 176.634 174.600 0.087 0.000 1.032 45 S CA 1.662 59.885 58.200 0.039 0.000 1.005 45 S CB -0.336 62.864 63.200 0.000 0.000 0.867 45 S HN 0.667 nan 8.310 nan 0.000 0.449 46 Q N 0.543 120.386 119.800 0.070 0.000 2.084 46 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 46 Q C 2.212 178.313 176.000 0.167 0.000 0.978 46 Q CA 1.104 56.982 55.803 0.126 0.000 0.844 46 Q CB -0.383 28.397 28.738 0.070 0.000 0.898 46 Q HN 0.470 nan 8.270 nan 0.000 0.426 47 L N 0.210 121.496 121.223 0.106 0.000 2.046 47 L HA -0.210 4.130 4.340 0.001 0.000 0.208 47 L C 2.295 179.227 176.870 0.103 0.000 1.077 47 L CA 0.992 55.886 54.840 0.090 0.000 0.747 47 L CB -0.379 41.722 42.059 0.071 0.000 0.896 47 L HN 0.271 nan 8.230 nan 0.000 0.432 48 L N -1.529 119.764 121.223 0.117 0.000 2.056 48 L HA -0.237 4.103 4.340 0.001 0.000 0.207 48 L C 2.553 179.506 176.870 0.139 0.000 1.078 48 L CA 1.097 56.009 54.840 0.120 0.000 0.749 48 L CB -0.578 41.540 42.059 0.098 0.000 0.901 48 L HN 0.174 nan 8.230 nan 0.000 0.433 49 F N 1.077 121.039 119.950 0.020 0.000 2.046 49 F HA -0.240 4.288 4.527 0.001 0.000 0.297 49 F C 2.244 178.053 175.800 0.014 0.000 1.123 49 F CA 1.629 59.638 58.000 0.015 0.000 1.199 49 F CB -0.422 38.583 39.000 0.009 0.000 0.972 49 F HN -0.151 nan 8.300 nan 0.000 0.474 50 L N 0.034 121.220 121.223 -0.061 0.000 2.079 50 L HA -0.232 4.108 4.340 0.001 0.000 0.210 50 L C 2.738 179.518 176.870 -0.149 0.000 1.081 50 L CA 1.260 55.998 54.840 -0.169 0.000 0.752 50 L CB -1.295 40.760 42.059 -0.008 0.000 0.896 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 A N -0.177 122.605 122.820 -0.062 0.000 1.969 51 A HA -0.064 4.257 4.320 0.001 0.000 0.218 51 A C 2.512 180.057 177.584 -0.066 0.000 1.169 51 A CA 1.493 53.506 52.037 -0.039 0.000 0.635 51 A CB -0.486 18.527 19.000 0.022 0.000 0.810 51 A HN 0.400 nan 8.150 nan 0.000 0.445 52 A N -0.234 122.529 122.820 -0.095 0.000 1.897 52 A HA -0.099 4.222 4.320 0.001 0.000 0.215 52 A C 1.918 179.406 177.584 -0.159 0.000 1.181 52 A CA 1.438 53.416 52.037 -0.098 0.000 0.620 52 A CB -0.419 18.537 19.000 -0.072 0.000 0.821 52 A HN 0.587 nan 8.150 nan 0.000 0.443 53 E N -1.014 119.014 120.200 -0.287 0.000 2.106 53 E HA -0.117 4.233 4.350 0.001 0.000 0.192 53 E C -0.294 176.213 176.600 -0.155 0.000 0.984 53 E CA 1.084 57.323 56.400 -0.269 0.000 0.806 53 E CB 0.168 29.620 29.700 -0.413 0.000 0.750 53 E HN 0.477 nan 8.360 nan 0.000 0.458 54 D N -1.479 118.842 120.400 -0.132 0.000 2.318 54 D HA 0.045 4.685 4.640 0.001 0.000 0.233 54 D C -2.379 173.880 176.300 -0.069 0.000 1.348 54 D CA -1.394 52.555 54.000 -0.085 0.000 0.983 54 D CB 1.337 42.093 40.800 -0.075 0.000 1.416 54 D HN -0.159 nan 8.370 nan 0.000 0.558 55 P HA 0.015 nan 4.420 nan 0.000 0.242 55 P C 0.537 177.809 177.300 -0.046 0.000 1.197 55 P CA 0.446 63.516 63.100 -0.051 0.000 0.765 55 P CB 0.872 32.542 31.700 -0.050 0.000 0.936 56 E N 0.380 120.555 120.200 -0.041 0.000 2.152 56 E HA 0.100 4.450 4.350 0.001 0.000 0.195 56 E C 0.645 177.229 176.600 -0.027 0.000 0.934 56 E CA 0.355 56.735 56.400 -0.033 0.000 0.869 56 E CB -0.284 29.398 29.700 -0.030 0.000 0.842 56 E HN 0.314 nan 8.360 nan 0.000 0.472 57 K N 2.946 123.329 120.400 -0.028 0.000 2.447 57 K HA -0.004 4.316 4.320 0.001 0.000 0.281 57 K C 0.652 177.242 176.600 -0.017 0.000 1.031 57 K CA 0.135 56.409 56.287 -0.021 0.000 1.019 57 K CB 0.377 32.862 32.500 -0.026 0.000 0.918 57 K HN 0.219 nan 8.250 nan 0.000 0.476 58 E N 3.388 123.585 120.200 -0.005 0.000 2.409 58 E HA 0.147 4.498 4.350 0.001 0.000 0.257 58 E C -0.468 176.134 176.600 0.003 0.000 1.150 58 E CA -0.252 56.151 56.400 0.004 0.000 0.942 58 E CB 0.608 30.322 29.700 0.023 0.000 0.979 58 E HN 0.372 nan 8.360 nan 0.000 0.447 59 I N 1.003 121.579 120.570 0.009 0.000 2.646 59 I HA 0.220 4.390 4.170 0.001 0.000 0.299 59 I C -0.607 175.519 176.117 0.015 0.000 1.036 59 I CA -1.041 60.260 61.300 0.002 0.000 1.074 59 I CB 2.252 40.254 38.000 0.004 0.000 1.258 59 I HN 0.432 nan 8.210 nan 0.000 0.430 60 S N 5.301 120.988 115.700 -0.022 0.000 2.456 60 S HA 0.494 4.965 4.470 0.001 0.000 0.316 60 S C -0.738 173.819 174.600 -0.070 0.000 1.089 60 S CA -0.418 57.775 58.200 -0.010 0.000 1.101 60 S CB 1.296 64.469 63.200 -0.044 0.000 0.995 60 S HN 0.349 nan 8.310 nan 0.000 0.468 61 L N 5.588 126.852 121.223 0.069 0.000 2.277 61 L HA 0.496 4.836 4.340 0.001 0.000 0.284 61 L C -1.579 175.449 176.870 0.264 0.000 1.028 61 L CA -0.384 54.508 54.840 0.087 0.000 0.835 61 L CB -0.004 42.112 42.059 0.095 0.000 1.215 61 L HN 0.491 nan 8.230 nan 0.000 0.425 62 Y N 5.907 126.248 120.300 0.067 0.000 2.336 62 Y HA 0.451 5.001 4.550 0.000 0.000 0.335 62 Y C 0.277 176.214 175.900 0.062 0.000 1.046 62 Y CA -1.059 57.081 58.100 0.067 0.000 1.198 62 Y CB 0.775 39.277 38.460 0.070 0.000 1.182 62 Y HN 0.418 nan 8.280 nan 0.000 0.502 63 I N 3.568 124.263 120.570 0.209 0.000 2.406 63 I HA 0.294 4.464 4.170 0.001 0.000 0.290 63 I C -0.298 175.875 176.117 0.092 0.000 0.999 63 I CA -0.657 60.722 61.300 0.132 0.000 1.124 63 I CB 1.724 39.790 38.000 0.111 0.000 1.289 63 I HN 0.480 nan 8.210 nan 0.000 0.441 64 N N 3.881 122.630 118.700 0.081 0.000 2.751 64 N HA 0.214 4.955 4.740 0.001 0.000 0.234 64 N C -1.599 173.943 175.510 0.053 0.000 1.403 64 N CA -0.141 52.946 53.050 0.062 0.000 0.747 64 N CB 1.095 39.620 38.487 0.064 0.000 1.326 64 N HN 0.576 nan 8.380 nan 0.000 0.532 65 S N 1.324 117.053 115.700 0.049 0.000 2.549 65 S HA 0.641 5.111 4.470 0.001 0.000 0.280 65 S C -2.300 172.320 174.600 0.033 0.000 1.109 65 S CA -1.364 56.860 58.200 0.040 0.000 0.905 65 S CB 1.676 64.901 63.200 0.043 0.000 1.081 65 S HN 0.273 nan 8.310 nan 0.000 0.477 66 P HA 0.294 nan 4.420 nan 0.000 0.251 66 P C 0.868 178.175 177.300 0.013 0.000 1.223 66 P CA 0.881 63.995 63.100 0.023 0.000 0.796 66 P CB -0.088 31.633 31.700 0.035 0.000 1.068 67 G N -1.041 107.773 108.800 0.024 0.000 2.416 67 G HA2 0.278 4.238 3.960 0.001 0.000 0.203 67 G HA3 0.278 4.238 3.960 0.001 0.000 0.203 67 G C -0.192 174.727 174.900 0.033 0.000 1.227 67 G CA -0.247 44.871 45.100 0.030 0.000 1.041 67 G HN 0.599 nan 8.290 nan 0.000 0.546 68 G N -1.624 107.196 108.800 0.034 0.000 2.491 68 G HA2 0.567 4.527 3.960 0.001 0.000 0.183 68 G HA3 0.567 4.527 3.960 0.001 0.000 0.183 68 G C 0.277 175.183 174.900 0.011 0.000 1.221 68 G CA 0.987 46.101 45.100 0.024 0.000 0.996 68 G HN 2.306 nan 8.290 nan 0.000 0.474 69 S N -0.094 115.608 115.700 0.004 0.000 2.546 69 S HA 0.240 4.710 4.470 0.001 0.000 0.290 69 S C 1.809 176.396 174.600 -0.022 0.000 1.290 69 S CA 0.160 58.355 58.200 -0.009 0.000 1.069 69 S CB -0.016 63.180 63.200 -0.005 0.000 0.846 69 S HN 0.492 nan 8.310 nan 0.000 0.495 70 I N 3.904 124.447 120.570 -0.044 0.000 2.252 70 I HA -0.149 4.021 4.170 0.001 0.000 0.245 70 I C 2.682 178.761 176.117 -0.062 0.000 1.102 70 I CA 1.587 62.838 61.300 -0.081 0.000 1.385 70 I CB -0.769 37.169 38.000 -0.105 0.000 1.064 70 I HN 0.860 nan 8.210 nan 0.000 0.414 71 T N -0.924 113.608 114.554 -0.036 0.000 2.915 71 T HA -0.009 4.342 4.350 0.001 0.000 0.269 71 T C 1.904 176.607 174.700 0.005 0.000 1.071 71 T CA 0.878 62.969 62.100 -0.016 0.000 1.132 71 T CB -0.272 68.589 68.868 -0.012 0.000 0.878 71 T HN 0.326 nan 8.240 nan 0.000 0.479 72 A N 1.718 124.542 122.820 0.005 0.000 1.897 72 A HA 0.368 4.688 4.320 0.001 0.000 0.215 72 A C 2.694 180.306 177.584 0.045 0.000 1.181 72 A CA 1.295 53.345 52.037 0.021 0.000 0.620 72 A CB -1.464 17.545 19.000 0.015 0.000 0.821 72 A HN 0.576 nan 8.150 nan 0.000 0.443 73 G N -0.840 107.984 108.800 0.041 0.000 2.402 73 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 73 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 73 G C 1.461 176.450 174.900 0.149 0.000 1.162 73 G CA 1.182 46.334 45.100 0.087 0.000 0.777 73 G HN 0.323 nan 8.290 nan 0.000 0.539 74 M N 1.167 120.824 119.600 0.096 0.000 2.296 74 M HA 0.112 4.592 4.480 0.001 0.000 0.265 74 M C 2.914 179.331 176.300 0.196 0.000 1.064 74 M CA 0.948 56.351 55.300 0.172 0.000 1.109 74 M CB -1.052 31.593 32.600 0.074 0.000 1.396 74 M HN 0.323 nan 8.290 nan 0.000 0.430 75 A N 0.677 123.567 122.820 0.117 0.000 1.902 75 A HA -0.120 4.201 4.320 0.001 0.000 0.217 75 A C 2.246 179.892 177.584 0.104 0.000 1.181 75 A CA 1.272 53.361 52.037 0.085 0.000 0.623 75 A CB -0.707 18.323 19.000 0.049 0.000 0.818 75 A HN 0.433 nan 8.150 nan 0.000 0.443 76 I N -2.056 118.590 120.570 0.127 0.000 2.142 76 I HA -0.256 3.914 4.170 0.001 0.000 0.240 76 I C 2.494 178.712 176.117 0.168 0.000 1.078 76 I CA 1.863 63.241 61.300 0.129 0.000 1.343 76 I CB -0.533 37.548 38.000 0.135 0.000 1.046 76 I HN 0.532 nan 8.210 nan 0.000 0.405 77 Y N 2.190 122.563 120.300 0.122 0.000 2.081 77 Y HA -0.351 4.200 4.550 0.001 0.000 0.280 77 Y C 2.224 178.192 175.900 0.114 0.000 1.163 77 Y CA 1.997 60.181 58.100 0.140 0.000 1.135 77 Y CB -0.441 38.172 38.460 0.255 0.000 0.970 77 Y HN 0.190 nan 8.280 nan 0.000 0.498 78 D N -0.855 119.618 120.400 0.121 0.000 2.149 78 D HA -0.157 4.483 4.640 0.001 0.000 0.198 78 D C 2.110 178.413 176.300 0.005 0.000 0.990 78 D CA 1.944 55.958 54.000 0.024 0.000 0.839 78 D CB -0.369 40.495 40.800 0.106 0.000 0.948 78 D HN 0.428 nan 8.370 nan 0.000 0.460 79 T N 0.319 114.891 114.554 0.030 0.000 2.857 79 T HA -0.047 4.304 4.350 0.001 0.000 0.266 79 T C 2.126 176.860 174.700 0.057 0.000 1.048 79 T CA 0.651 62.788 62.100 0.061 0.000 1.139 79 T CB -0.074 68.823 68.868 0.048 0.000 0.874 79 T HN 0.132 nan 8.240 nan 0.000 0.455 80 M N 0.917 120.507 119.600 -0.016 0.000 2.108 80 M HA -0.148 4.333 4.480 0.001 0.000 0.261 80 M C 2.549 178.796 176.300 -0.089 0.000 1.066 80 M CA 1.405 56.676 55.300 -0.047 0.000 1.107 80 M CB -0.303 32.253 32.600 -0.074 0.000 1.356 80 M HN 0.091 nan 8.290 nan 0.000 0.406 81 Q N -0.722 118.973 119.800 -0.175 0.000 2.123 81 Q HA -0.080 4.260 4.340 0.001 0.000 0.199 81 Q C 1.937 177.913 176.000 -0.040 0.000 0.966 81 Q CA 1.415 57.123 55.803 -0.160 0.000 0.845 81 Q CB -0.680 27.902 28.738 -0.261 0.000 0.907 81 Q HN 0.521 nan 8.270 nan 0.000 0.439 82 F N 2.265 122.157 119.950 -0.097 0.000 2.075 82 F HA -0.080 4.448 4.527 0.001 0.000 0.297 82 F C 1.281 177.054 175.800 -0.044 0.000 1.113 82 F CA 0.375 58.341 58.000 -0.056 0.000 1.218 82 F CB -0.121 38.857 39.000 -0.036 0.000 0.984 82 F HN 0.014 nan 8.300 nan 0.000 0.472 83 I N -0.383 120.218 120.570 0.051 0.000 2.892 83 I HA 0.058 4.229 4.170 0.001 0.000 0.287 83 I C 1.146 177.182 176.117 -0.135 0.000 1.205 83 I CA -0.654 60.618 61.300 -0.047 0.000 1.409 83 I CB 0.698 38.738 38.000 0.068 0.000 1.367 83 I HN -0.046 nan 8.210 nan 0.000 0.597 84 K N 3.316 123.633 120.400 -0.139 0.000 2.031 84 K HA 0.149 4.470 4.320 0.001 0.000 0.205 84 K C -1.686 174.871 176.600 -0.072 0.000 1.049 84 K CA 0.824 57.041 56.287 -0.118 0.000 0.939 84 K CB -1.789 30.647 32.500 -0.108 0.000 0.717 84 K HN 0.583 nan 8.250 nan 0.000 0.438 85 P HA -0.054 nan 4.420 nan 0.000 0.265 85 P C -0.848 176.437 177.300 -0.026 0.000 1.187 85 P CA 0.469 63.549 63.100 -0.033 0.000 0.766 85 P CB 0.410 32.096 31.700 -0.024 0.000 0.820 86 K N 1.466 121.856 120.400 -0.017 0.000 2.276 86 K HA 0.308 4.628 4.320 0.001 0.000 0.283 86 K C -0.601 176.003 176.600 0.008 0.000 1.044 86 K CA -0.593 55.688 56.287 -0.010 0.000 0.944 86 K CB 0.658 33.156 32.500 -0.003 0.000 1.012 86 K HN 0.167 nan 8.250 nan 0.000 0.472 87 V N 3.383 123.303 119.914 0.009 0.000 2.350 87 V HA 0.106 4.226 4.120 0.001 0.000 0.276 87 V C 0.030 176.156 176.094 0.054 0.000 1.028 87 V CA -0.645 61.672 62.300 0.030 0.000 0.860 87 V CB 0.991 32.827 31.823 0.022 0.000 0.990 87 V HN 0.882 nan 8.190 nan 0.000 0.453 88 S N 3.256 119.014 115.700 0.095 0.000 2.578 88 S HA 0.766 5.236 4.470 0.001 0.000 0.283 88 S C 0.002 174.716 174.600 0.190 0.000 1.195 88 S CA -0.566 57.729 58.200 0.158 0.000 1.050 88 S CB 1.666 65.022 63.200 0.260 0.000 1.012 88 S HN 0.869 nan 8.310 nan 0.000 0.511 89 T N -0.576 114.101 114.554 0.206 0.000 2.841 89 T HA 0.723 5.074 4.350 0.001 0.000 0.283 89 T C -0.803 174.066 174.700 0.281 0.000 1.000 89 T CA -0.737 61.491 62.100 0.212 0.000 0.977 89 T CB 0.565 69.509 68.868 0.125 0.000 0.979 89 T HN 0.455 nan 8.240 nan 0.000 0.446 90 I N 2.389 123.117 120.570 0.265 0.000 2.439 90 I HA 0.362 4.532 4.170 0.001 0.000 0.285 90 I C 0.129 176.294 176.117 0.081 0.000 1.021 90 I CA -0.658 60.740 61.300 0.163 0.000 1.091 90 I CB 1.552 39.524 38.000 -0.046 0.000 1.242 90 I HN 0.963 nan 8.210 nan 0.000 0.439 91 C N 8.109 127.451 119.300 0.070 0.000 2.373 91 C HA 0.585 5.045 4.460 0.001 0.000 0.354 91 C C 0.099 175.093 174.990 0.007 0.000 1.249 91 C CA -0.508 58.538 59.018 0.047 0.000 1.784 91 C CB -1.091 26.679 27.740 0.050 0.000 2.408 91 C HN 0.774 nan 8.230 nan 0.000 0.542 92 I N 7.888 128.456 120.570 -0.004 0.000 2.410 92 I HA 0.601 4.772 4.170 0.001 0.000 0.286 92 I C 0.780 176.902 176.117 0.009 0.000 1.009 92 I CA 1.243 62.528 61.300 -0.025 0.000 1.111 92 I CB 0.963 38.918 38.000 -0.074 0.000 1.262 92 I HN 1.033 nan 8.210 nan 0.000 0.443 93 G N 7.008 115.814 108.800 0.010 0.000 3.675 93 G HA2 -0.279 3.682 3.960 0.001 0.000 0.275 93 G HA3 -0.279 3.682 3.960 0.001 0.000 0.275 93 G C -0.389 174.531 174.900 0.032 0.000 1.648 93 G CA 0.402 45.515 45.100 0.021 0.000 1.093 93 G HN 0.743 nan 8.290 nan 0.000 0.617 94 M N 1.114 120.738 119.600 0.040 0.000 2.386 94 M HA 0.855 5.335 4.480 0.001 0.000 0.293 94 M C -0.787 175.540 176.300 0.045 0.000 1.120 94 M CA -0.073 55.258 55.300 0.051 0.000 0.909 94 M CB 2.141 34.779 32.600 0.063 0.000 1.661 94 M HN 2.013 nan 8.290 nan 0.000 0.452 95 A N 3.739 126.582 122.820 0.038 0.000 2.586 95 A HA 0.907 5.227 4.320 0.001 0.000 0.320 95 A C -0.972 176.606 177.584 -0.009 0.000 1.281 95 A CA -0.167 51.887 52.037 0.027 0.000 0.775 95 A CB 0.027 19.049 19.000 0.036 0.000 1.122 95 A HN 1.209 nan 8.150 nan 0.000 0.470 96 A N 1.454 124.256 122.820 -0.030 0.000 2.337 96 A HA 0.906 5.227 4.320 0.001 0.000 0.331 96 A C 0.791 178.290 177.584 -0.141 0.000 1.137 96 A CA 0.352 52.313 52.037 -0.127 0.000 0.807 96 A CB 0.902 19.822 19.000 -0.133 0.000 1.250 96 A HN 2.131 nan 8.150 nan 0.000 0.468 97 S N -0.565 114.961 115.700 -0.291 0.000 3.949 97 S HA -0.295 4.176 4.470 0.001 0.000 0.626 97 S C 1.444 176.047 174.600 0.004 0.000 2.168 97 S CA 1.888 59.975 58.200 -0.188 0.000 4.124 97 S CB -1.161 62.007 63.200 -0.054 0.000 0.220 97 S HN 1.490 nan 8.310 nan 0.000 0.750 98 M N 2.089 121.713 119.600 0.041 0.000 2.435 98 M HA 0.085 4.565 4.480 0.001 0.000 0.262 98 M C 1.805 178.194 176.300 0.148 0.000 1.065 98 M CA 2.327 57.677 55.300 0.084 0.000 1.076 98 M CB -1.120 31.496 32.600 0.027 0.000 1.403 98 M HN 0.588 nan 8.290 nan 0.000 0.454 99 G N -1.233 107.618 108.800 0.086 0.000 2.403 99 G HA2 -0.046 3.915 3.960 0.001 0.000 0.216 99 G HA3 -0.046 3.915 3.960 0.001 0.000 0.216 99 G C 1.542 176.497 174.900 0.091 0.000 1.154 99 G CA 0.711 45.863 45.100 0.086 0.000 0.784 99 G HN 0.588 nan 8.290 nan 0.000 0.538 100 A N 0.391 123.250 122.820 0.066 0.000 1.930 100 A HA 0.100 4.421 4.320 0.001 0.000 0.217 100 A C 2.126 179.771 177.584 0.101 0.000 1.175 100 A CA 1.408 53.478 52.037 0.055 0.000 0.627 100 A CB -0.527 18.474 19.000 0.003 0.000 0.815 100 A HN 0.364 nan 8.150 nan 0.000 0.443 101 F N 0.695 120.640 119.950 -0.008 0.000 2.095 101 F HA -0.159 4.369 4.527 0.001 0.000 0.298 101 F C 1.903 177.721 175.800 0.029 0.000 1.104 101 F CA 1.805 59.799 58.000 -0.010 0.000 1.232 101 F CB -0.256 38.719 39.000 -0.042 0.000 0.987 101 F HN 0.143 nan 8.300 nan 0.000 0.475 102 L N -0.532 120.793 121.223 0.170 0.000 2.083 102 L HA -0.198 4.142 4.340 0.001 0.000 0.209 102 L C 2.406 179.303 176.870 0.045 0.000 1.083 102 L CA 0.852 55.764 54.840 0.120 0.000 0.752 102 L CB -0.834 41.331 42.059 0.177 0.000 0.899 102 L HN 0.282 nan 8.230 nan 0.000 0.433 103 L N 0.500 121.750 121.223 0.045 0.000 2.012 103 L HA -0.165 4.175 4.340 0.001 0.000 0.210 103 L C 2.622 179.486 176.870 -0.010 0.000 1.073 103 L CA 2.104 56.966 54.840 0.036 0.000 0.748 103 L CB -0.725 41.360 42.059 0.043 0.000 0.891 103 L HN 0.140 nan 8.230 nan 0.000 0.431 104 A N -0.647 122.139 122.820 -0.056 0.000 2.070 104 A HA -0.026 4.295 4.320 0.001 0.000 0.220 104 A C 2.313 179.823 177.584 -0.123 0.000 1.159 104 A CA 1.440 53.420 52.037 -0.095 0.000 0.656 104 A CB -1.032 17.893 19.000 -0.125 0.000 0.800 104 A HN 0.590 nan 8.150 nan 0.000 0.453 105 A N -0.191 122.546 122.820 -0.137 0.000 2.206 105 A HA 0.407 4.727 4.320 0.001 0.000 0.211 105 A C 1.489 179.072 177.584 -0.002 0.000 1.158 105 A CA 0.690 52.705 52.037 -0.038 0.000 0.761 105 A CB -1.027 18.034 19.000 0.103 0.000 0.801 105 A HN 0.732 nan 8.150 nan 0.000 0.473 106 G N -0.117 108.679 108.800 -0.007 0.000 2.630 106 G HA2 0.306 4.266 3.960 0.001 0.000 0.236 106 G HA3 0.306 4.266 3.960 0.001 0.000 0.236 106 G C -0.032 174.856 174.900 -0.021 0.000 1.248 106 G CA -0.092 45.009 45.100 0.002 0.000 0.844 106 G HN 0.403 nan 8.290 nan 0.000 0.588 107 E N 0.000 120.192 120.200 -0.014 0.000 2.694 107 E HA 0.022 4.372 4.350 0.001 0.000 0.250 107 E C 0.618 177.190 176.600 -0.046 0.000 0.963 107 E CA -0.121 56.264 56.400 -0.025 0.000 0.949 107 E CB 0.457 30.151 29.700 -0.009 0.000 0.911 107 E HN 0.362 nan 8.360 nan 0.000 0.500 108 K N 3.895 124.267 120.400 -0.047 0.000 2.466 108 K HA 0.128 4.448 4.320 0.001 0.000 0.278 108 K C 0.929 177.487 176.600 -0.070 0.000 1.048 108 K CA 1.386 57.637 56.287 -0.059 0.000 1.088 108 K CB -0.286 32.187 32.500 -0.046 0.000 0.884 108 K HN 0.699 nan 8.250 nan 0.000 0.478 109 G N 4.082 112.820 108.800 -0.104 0.000 2.232 109 G HA2 -0.260 3.701 3.960 0.001 0.000 0.226 109 G HA3 -0.260 3.701 3.960 0.001 0.000 0.226 109 G C 0.211 174.988 174.900 -0.205 0.000 0.996 109 G CA 0.319 45.348 45.100 -0.119 0.000 0.626 109 G HN 0.574 nan 8.290 nan 0.000 0.509 110 K N 0.569 120.840 120.400 -0.216 0.000 2.861 110 K HA 0.318 4.638 4.320 0.001 0.000 0.210 110 K C 0.212 176.555 176.600 -0.428 0.000 1.112 110 K CA -0.358 55.745 56.287 -0.306 0.000 1.076 110 K CB 0.638 33.148 32.500 0.017 0.000 0.853 110 K HN 0.230 nan 8.250 nan 0.000 0.463 111 R N 1.024 121.203 120.500 -0.535 0.000 2.288 111 R HA 0.317 4.658 4.340 0.001 0.000 0.326 111 R C -0.995 175.067 176.300 -0.397 0.000 0.959 111 R CA -0.557 55.366 56.100 -0.295 0.000 0.834 111 R CB 0.693 30.907 30.300 -0.144 0.000 1.157 111 R HN 0.036 nan 8.270 nan 0.000 0.470 112 Y N 0.655 120.968 120.300 0.023 0.000 2.602 112 Y HA 0.818 5.368 4.550 0.000 0.000 0.330 112 Y C 0.250 176.151 175.900 0.002 0.000 1.114 112 Y CA -1.232 56.874 58.100 0.010 0.000 1.182 112 Y CB 1.742 40.204 38.460 0.003 0.000 1.305 112 Y HN 0.557 nan 8.280 nan 0.000 0.502 113 A N 0.765 123.692 122.820 0.179 0.000 2.589 113 A HA 0.674 4.994 4.320 0.001 0.000 0.296 113 A C -1.663 175.956 177.584 0.058 0.000 1.062 113 A CA -0.797 51.291 52.037 0.085 0.000 0.686 113 A CB 0.922 19.958 19.000 0.061 0.000 1.282 113 A HN 0.701 nan 8.150 nan 0.000 0.404 114 L N 1.704 122.938 121.223 0.019 0.000 2.439 114 L HA 0.302 4.642 4.340 0.001 0.000 0.261 114 L C -1.389 175.489 176.870 0.012 0.000 1.153 114 L CA -1.880 52.961 54.840 0.002 0.000 0.808 114 L CB 0.823 42.867 42.059 -0.024 0.000 1.126 114 L HN 0.516 nan 8.230 nan 0.000 0.460 115 P HA -0.196 nan 4.420 nan 0.000 0.217 115 P C 0.198 177.504 177.300 0.010 0.000 1.158 115 P CA 1.654 64.761 63.100 0.011 0.000 0.887 115 P CB 0.091 31.794 31.700 0.005 0.000 0.792 116 N N -2.001 116.702 118.700 0.006 0.000 2.273 116 N HA 0.115 4.855 4.740 0.001 0.000 0.231 116 N C -0.299 175.218 175.510 0.011 0.000 1.134 116 N CA -0.053 53.001 53.050 0.006 0.000 0.856 116 N CB 0.025 38.513 38.487 0.001 0.000 1.068 116 N HN -0.011 nan 8.380 nan 0.000 0.510 117 S N 0.675 116.385 115.700 0.015 0.000 2.584 117 S HA 0.063 4.533 4.470 0.001 0.000 0.270 117 S C 0.235 174.855 174.600 0.033 0.000 1.346 117 S CA -0.089 58.124 58.200 0.022 0.000 1.018 117 S CB 1.026 64.241 63.200 0.024 0.000 0.899 117 S HN 0.293 nan 8.310 nan 0.000 0.542 118 E N 0.691 120.918 120.200 0.046 0.000 2.248 118 E HA 0.561 4.911 4.350 0.001 0.000 0.267 118 E C -1.842 174.799 176.600 0.070 0.000 0.877 118 E CA -0.608 55.836 56.400 0.072 0.000 0.759 118 E CB 1.285 31.043 29.700 0.098 0.000 1.182 118 E HN 0.326 nan 8.360 nan 0.000 0.418 119 V N 5.193 125.142 119.914 0.058 0.000 2.483 119 V HA 0.433 4.553 4.120 0.001 0.000 0.297 119 V C -0.417 175.646 176.094 -0.052 0.000 1.027 119 V CA -0.758 61.547 62.300 0.008 0.000 0.855 119 V CB 1.664 33.488 31.823 0.002 0.000 0.995 119 V HN 0.733 nan 8.190 nan 0.000 0.424 120 M N 7.630 127.142 119.600 -0.146 0.000 2.259 120 M HA 0.649 5.130 4.480 0.001 0.000 0.304 120 M C -1.335 174.750 176.300 -0.357 0.000 1.019 120 M CA -0.567 54.508 55.300 -0.374 0.000 0.922 120 M CB 1.686 33.845 32.600 -0.735 0.000 1.600 120 M HN 0.771 nan 8.290 nan 0.000 0.433 121 I N 3.142 123.526 120.570 -0.310 0.000 2.530 121 I HA 0.730 4.900 4.170 0.001 0.000 0.297 121 I C -0.803 175.237 176.117 -0.128 0.000 1.011 121 I CA -0.490 60.697 61.300 -0.188 0.000 1.107 121 I CB 2.067 40.025 38.000 -0.071 0.000 1.285 121 I HN 0.921 nan 8.210 nan 0.000 0.436 122 H N 2.651 121.655 119.070 -0.109 0.000 2.905 122 H HA 0.453 5.009 4.556 0.000 0.000 0.280 122 H C -1.650 173.637 175.328 -0.068 0.000 1.445 122 H CA -1.265 54.723 56.048 -0.100 0.000 1.165 122 H CB 1.130 30.815 29.762 -0.128 0.000 1.857 122 H HN 0.753 nan 8.280 nan 0.000 0.567 123 Q N 0.263 120.028 119.800 -0.057 0.000 2.212 123 Q HA 0.511 4.852 4.340 0.001 0.000 0.238 123 Q C -2.725 173.110 176.000 -0.276 0.000 0.955 123 Q CA -1.990 53.739 55.803 -0.123 0.000 0.906 123 Q CB 1.068 29.747 28.738 -0.099 0.000 1.215 123 Q HN 0.306 nan 8.270 nan 0.000 0.478 124 P HA 0.028 nan 4.420 nan 0.000 0.268 124 P C -1.107 176.078 177.300 -0.191 0.000 1.208 124 P CA 0.179 63.178 63.100 -0.169 0.000 0.777 124 P CB 0.425 32.055 31.700 -0.117 0.000 0.875 125 L N 1.409 122.535 121.223 -0.162 0.000 2.346 125 L HA 0.853 5.193 4.340 0.001 0.000 0.274 125 L C 0.804 177.626 176.870 -0.079 0.000 1.007 125 L CA -0.175 54.588 54.840 -0.129 0.000 0.818 125 L CB 2.114 44.099 42.059 -0.124 0.000 1.284 125 L HN 0.553 nan 8.230 nan 0.000 0.424 126 G N 0.565 109.327 108.800 -0.063 0.000 2.650 126 G HA2 0.736 4.696 3.960 0.001 0.000 0.310 126 G HA3 0.736 4.696 3.960 0.001 0.000 0.310 126 G C -1.508 173.371 174.900 -0.036 0.000 1.270 126 G CA -0.096 44.976 45.100 -0.046 0.000 0.810 126 G HN 0.844 nan 8.290 nan 0.000 0.493 127 G N -1.805 106.977 108.800 -0.030 0.000 2.698 127 G HA2 0.842 4.802 3.960 0.001 0.000 0.293 127 G HA3 0.842 4.802 3.960 0.001 0.000 0.293 127 G C -1.330 173.558 174.900 -0.021 0.000 1.437 127 G CA 0.434 45.520 45.100 -0.024 0.000 0.852 127 G HN 1.829 nan 8.290 nan 0.000 0.499 128 A N 0.217 123.026 122.820 -0.018 0.000 2.459 128 A HA 0.846 5.166 4.320 0.001 0.000 0.296 128 A C -0.957 176.619 177.584 -0.013 0.000 1.039 128 A CA -0.521 51.507 52.037 -0.016 0.000 0.698 128 A CB 2.374 21.364 19.000 -0.016 0.000 1.261 128 A HN 0.780 nan 8.150 nan 0.000 0.405 129 Q N 0.588 120.381 119.800 -0.011 0.000 2.389 129 Q HA 0.722 5.062 4.340 0.001 0.000 0.277 129 Q C 0.197 176.192 176.000 -0.008 0.000 1.082 129 Q CA 0.818 56.616 55.803 -0.009 0.000 0.810 129 Q CB 2.148 30.881 28.738 -0.009 0.000 1.374 129 Q HN 2.542 nan 8.270 nan 0.000 0.422 130 G N 1.446 110.242 108.800 -0.007 0.000 2.418 130 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 130 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 130 G C -1.098 173.798 174.900 -0.007 0.000 1.202 130 G CA -0.544 44.552 45.100 -0.007 0.000 1.061 130 G HN 0.638 nan 8.290 nan 0.000 0.563 131 Q N 0.286 120.082 119.800 -0.006 0.000 2.421 131 Q HA 0.466 4.806 4.340 0.001 0.000 0.255 131 Q C 1.825 177.821 176.000 -0.007 0.000 1.013 131 Q CA 0.200 56.000 55.803 -0.006 0.000 0.895 131 Q CB 1.095 29.829 28.738 -0.005 0.000 1.271 131 Q HN 1.269 nan 8.270 nan 0.000 0.460 132 A N 2.275 125.091 122.820 -0.006 0.000 1.927 132 A HA -0.236 4.084 4.320 0.001 0.000 0.220 132 A C 2.064 179.644 177.584 -0.007 0.000 1.185 132 A CA 2.416 54.449 52.037 -0.007 0.000 0.639 132 A CB -0.827 18.170 19.000 -0.006 0.000 0.820 132 A HN 0.842 nan 8.150 nan 0.000 0.451 133 T N -0.125 114.426 114.554 -0.006 0.000 2.746 133 T HA -0.143 4.207 4.350 0.001 0.000 0.267 133 T C 1.738 176.433 174.700 -0.007 0.000 1.039 133 T CA 1.756 63.852 62.100 -0.006 0.000 1.142 133 T CB -0.270 68.594 68.868 -0.006 0.000 0.866 133 T HN 0.720 nan 8.240 nan 0.000 0.444 134 E N 0.453 120.649 120.200 -0.008 0.000 2.107 134 E HA 0.012 4.362 4.350 0.001 0.000 0.191 134 E C 2.168 178.762 176.600 -0.010 0.000 0.982 134 E CA 0.739 57.134 56.400 -0.008 0.000 0.809 134 E CB -0.207 29.488 29.700 -0.008 0.000 0.756 134 E HN 0.462 nan 8.360 nan 0.000 0.459 135 I N 1.427 121.991 120.570 -0.010 0.000 2.286 135 I HA -0.260 3.911 4.170 0.001 0.000 0.248 135 I C 2.648 178.757 176.117 -0.012 0.000 1.115 135 I CA 1.160 62.453 61.300 -0.012 0.000 1.392 135 I CB -0.152 37.841 38.000 -0.011 0.000 1.065 135 I HN 0.143 nan 8.210 nan 0.000 0.418 136 E N 1.304 121.497 120.200 -0.011 0.000 2.106 136 E HA -0.210 4.140 4.350 0.001 0.000 0.192 136 E C 2.306 178.899 176.600 -0.012 0.000 0.984 136 E CA 1.036 57.429 56.400 -0.011 0.000 0.806 136 E CB 0.209 29.904 29.700 -0.009 0.000 0.750 136 E HN 0.304 nan 8.360 nan 0.000 0.458 137 I N 1.504 122.067 120.570 -0.011 0.000 2.127 137 I HA -0.246 3.924 4.170 0.001 0.000 0.241 137 I C 2.605 178.714 176.117 -0.015 0.000 1.075 137 I CA 1.459 62.752 61.300 -0.012 0.000 1.334 137 I CB -1.619 36.374 38.000 -0.011 0.000 1.040 137 I HN 0.185 nan 8.210 nan 0.000 0.405 138 A N 0.851 123.661 122.820 -0.016 0.000 1.902 138 A HA -0.127 4.193 4.320 0.001 0.000 0.217 138 A C 2.594 180.164 177.584 -0.022 0.000 1.181 138 A CA 2.116 54.141 52.037 -0.019 0.000 0.623 138 A CB -0.854 18.135 19.000 -0.019 0.000 0.818 138 A HN 0.429 nan 8.150 nan 0.000 0.443 139 A N -0.062 122.746 122.820 -0.020 0.000 1.865 139 A HA -0.215 4.105 4.320 0.001 0.000 0.217 139 A C 2.123 179.694 177.584 -0.022 0.000 1.191 139 A CA 1.969 53.993 52.037 -0.022 0.000 0.623 139 A CB -0.522 18.467 19.000 -0.018 0.000 0.826 139 A HN 0.548 nan 8.150 nan 0.000 0.444 140 K N -0.938 119.451 120.400 -0.018 0.000 2.097 140 K HA -0.173 4.147 4.320 0.001 0.000 0.206 140 K C 2.390 178.978 176.600 -0.021 0.000 1.049 140 K CA 1.503 57.779 56.287 -0.018 0.000 0.933 140 K CB -0.184 32.307 32.500 -0.014 0.000 0.717 140 K HN 0.521 nan 8.250 nan 0.000 0.442 141 R N 1.319 121.806 120.500 -0.022 0.000 2.070 141 R HA -0.099 4.241 4.340 0.001 0.000 0.232 141 R C 2.296 178.576 176.300 -0.034 0.000 1.138 141 R CA 1.446 57.531 56.100 -0.026 0.000 0.936 141 R CB -0.354 29.931 30.300 -0.025 0.000 0.839 141 R HN 0.172 nan 8.270 nan 0.000 0.429 142 I N 0.793 121.340 120.570 -0.037 0.000 2.286 142 I HA -0.261 3.910 4.170 0.001 0.000 0.248 142 I C 1.893 177.981 176.117 -0.048 0.000 1.115 142 I CA 1.162 62.434 61.300 -0.047 0.000 1.392 142 I CB 0.080 38.050 38.000 -0.049 0.000 1.065 142 I HN 0.330 nan 8.210 nan 0.000 0.418 143 L N -0.058 121.142 121.223 -0.038 0.000 2.093 143 L HA -0.213 4.127 4.340 0.001 0.000 0.208 143 L C 2.420 179.270 176.870 -0.032 0.000 1.085 143 L CA 1.023 55.843 54.840 -0.034 0.000 0.755 143 L CB -0.402 41.641 42.059 -0.026 0.000 0.904 143 L HN 0.305 nan 8.230 nan 0.000 0.435 144 L N -0.595 120.610 121.223 -0.030 0.000 2.056 144 L HA -0.214 4.127 4.340 0.001 0.000 0.207 144 L C 2.463 179.310 176.870 -0.038 0.000 1.078 144 L CA 1.119 55.942 54.840 -0.027 0.000 0.749 144 L CB -0.228 41.817 42.059 -0.022 0.000 0.901 144 L HN 0.284 nan 8.230 nan 0.000 0.433 145 L N -0.876 120.317 121.223 -0.051 0.000 2.093 145 L HA -0.216 4.124 4.340 0.001 0.000 0.208 145 L C 2.798 179.614 176.870 -0.089 0.000 1.085 145 L CA 0.968 55.762 54.840 -0.075 0.000 0.755 145 L CB -0.585 41.423 42.059 -0.085 0.000 0.904 145 L HN 0.279 nan 8.230 nan 0.000 0.435 146 R N 0.505 120.962 120.500 -0.072 0.000 2.096 146 R HA -0.188 4.152 4.340 0.001 0.000 0.235 146 R C 1.672 177.944 176.300 -0.046 0.000 1.127 146 R CA 2.086 58.147 56.100 -0.066 0.000 0.968 146 R CB -0.167 30.102 30.300 -0.052 0.000 0.861 146 R HN 0.355 nan 8.270 nan 0.000 0.440 147 D N -0.121 120.259 120.400 -0.034 0.000 2.097 147 D HA -0.132 4.509 4.640 0.001 0.000 0.197 147 D C 1.810 178.102 176.300 -0.014 0.000 0.984 147 D CA 1.206 55.196 54.000 -0.017 0.000 0.826 147 D CB -0.020 40.773 40.800 -0.012 0.000 0.973 147 D HN 0.151 nan 8.370 nan 0.000 0.460 148 K N 0.262 120.645 120.400 -0.028 0.000 2.063 148 K HA -0.109 4.211 4.320 0.001 0.000 0.208 148 K C 2.004 178.588 176.600 -0.027 0.000 1.048 148 K CA 0.881 57.154 56.287 -0.023 0.000 0.928 148 K CB -0.104 32.373 32.500 -0.038 0.000 0.713 148 K HN 0.112 nan 8.250 nan 0.000 0.442 149 L N 0.829 121.996 121.223 -0.093 0.000 2.027 149 L HA -0.198 4.142 4.340 0.001 0.000 0.206 149 L C 2.150 179.066 176.870 0.076 0.000 1.074 149 L CA 1.061 55.824 54.840 -0.129 0.000 0.745 149 L CB -0.640 41.229 42.059 -0.316 0.000 0.898 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 N N 0.420 119.142 118.700 0.036 0.000 2.149 150 N HA -0.178 4.563 4.740 0.001 0.000 0.188 150 N C 1.758 177.310 175.510 0.070 0.000 1.019 150 N CA 1.247 54.336 53.050 0.065 0.000 0.857 150 N CB -0.152 38.356 38.487 0.035 0.000 0.997 150 N HN 0.331 nan 8.380 nan 0.000 0.426 151 K N 0.287 120.720 120.400 0.054 0.000 2.057 151 K HA -0.020 4.300 4.320 0.001 0.000 0.207 151 K C 1.980 178.617 176.600 0.063 0.000 1.049 151 K CA 0.802 57.117 56.287 0.048 0.000 0.931 151 K CB -0.115 32.408 32.500 0.038 0.000 0.714 151 K HN -0.036 nan 8.250 nan 0.000 0.440 152 V N 1.987 121.960 119.914 0.099 0.000 2.295 152 V HA -0.239 3.882 4.120 0.001 0.000 0.246 152 V C 2.269 178.388 176.094 0.042 0.000 1.049 152 V CA 1.500 63.854 62.300 0.089 0.000 1.024 152 V CB -0.399 31.501 31.823 0.127 0.000 0.648 152 V HN 0.316 nan 8.190 nan 0.000 0.447 153 L N -0.076 121.213 121.223 0.110 0.000 2.042 153 L HA -0.240 4.101 4.340 0.001 0.000 0.210 153 L C 2.719 179.600 176.870 0.018 0.000 1.076 153 L CA 1.807 56.683 54.840 0.061 0.000 0.749 153 L CB -0.723 41.426 42.059 0.150 0.000 0.893 153 L HN 0.415 nan 8.230 nan 0.000 0.432 154 A N -0.040 122.794 122.820 0.024 0.000 1.877 154 A HA -0.235 4.085 4.320 0.001 0.000 0.216 154 A C 2.066 179.635 177.584 -0.025 0.000 1.186 154 A CA 1.789 53.820 52.037 -0.010 0.000 0.620 154 A CB -0.440 18.562 19.000 0.002 0.000 0.822 154 A HN 0.516 nan 8.150 nan 0.000 0.443 155 E N -0.586 119.610 120.200 -0.006 0.000 2.051 155 E HA -0.172 4.179 4.350 0.001 0.000 0.192 155 E C 2.196 178.781 176.600 -0.025 0.000 0.991 155 E CA 0.964 57.358 56.400 -0.009 0.000 0.799 155 E CB -0.212 29.497 29.700 0.014 0.000 0.748 155 E HN 0.340 nan 8.360 nan 0.000 0.449 156 R N 0.399 120.879 120.500 -0.034 0.000 2.148 156 R HA -0.058 4.282 4.340 0.001 0.000 0.227 156 R C 2.434 178.698 176.300 -0.060 0.000 1.103 156 R CA 1.712 57.782 56.100 -0.051 0.000 0.983 156 R CB -0.741 29.506 30.300 -0.088 0.000 0.874 156 R HN 0.397 nan 8.270 nan 0.000 0.451 157 T N -4.503 110.009 114.554 -0.070 0.000 3.033 157 T HA 0.229 4.579 4.350 0.001 0.000 0.248 157 T C 1.511 176.135 174.700 -0.127 0.000 1.040 157 T CA 0.915 62.952 62.100 -0.105 0.000 1.133 157 T CB 0.530 69.301 68.868 -0.162 0.000 0.895 157 T HN 0.322 nan 8.240 nan 0.000 0.465 158 G N 0.910 109.646 108.800 -0.108 0.000 2.195 158 G HA2 -0.184 3.776 3.960 0.001 0.000 0.224 158 G HA3 -0.184 3.776 3.960 0.001 0.000 0.224 158 G C 0.016 174.843 174.900 -0.122 0.000 0.990 158 G CA -0.192 44.849 45.100 -0.098 0.000 0.639 158 G HN 0.626 nan 8.290 nan 0.000 0.514 159 Q N 1.616 121.307 119.800 -0.181 0.000 2.352 159 Q HA 0.353 4.694 4.340 0.001 0.000 0.260 159 Q C -2.089 173.852 176.000 -0.098 0.000 0.976 159 Q CA -1.180 54.506 55.803 -0.195 0.000 0.881 159 Q CB 1.181 29.717 28.738 -0.336 0.000 1.235 159 Q HN 0.396 nan 8.270 nan 0.000 0.419 160 P HA -0.020 nan 4.420 nan 0.000 0.274 160 P C 0.727 178.018 177.300 -0.016 0.000 1.231 160 P CA -0.350 62.730 63.100 -0.033 0.000 0.790 160 P CB 0.826 32.513 31.700 -0.023 0.000 0.951 161 L N 2.309 123.530 121.223 -0.003 0.000 2.043 161 L HA -0.221 4.120 4.340 0.001 0.000 0.212 161 L C 2.367 179.248 176.870 0.018 0.000 1.075 161 L CA 2.133 56.980 54.840 0.011 0.000 0.752 161 L CB -1.403 40.662 42.059 0.011 0.000 0.891 161 L HN 0.359 nan 8.230 nan 0.000 0.432 162 E N -1.099 119.109 120.200 0.013 0.000 2.130 162 E HA -0.202 4.149 4.350 0.001 0.000 0.196 162 E C 2.126 178.743 176.600 0.029 0.000 0.998 162 E CA 1.626 58.036 56.400 0.018 0.000 0.806 162 E CB -0.218 29.489 29.700 0.012 0.000 0.738 162 E HN 0.414 nan 8.360 nan 0.000 0.459 163 V N 0.557 120.489 119.914 0.030 0.000 2.358 163 V HA -0.230 3.890 4.120 0.001 0.000 0.246 163 V C 2.135 178.290 176.094 0.101 0.000 1.047 163 V CA 1.226 63.560 62.300 0.057 0.000 1.035 163 V CB -0.360 31.482 31.823 0.032 0.000 0.658 163 V HN 0.323 nan 8.190 nan 0.000 0.452 164 I N 0.306 120.928 120.570 0.087 0.000 2.179 164 I HA -0.214 3.956 4.170 0.001 0.000 0.242 164 I C 2.543 178.714 176.117 0.089 0.000 1.088 164 I CA 1.649 63.022 61.300 0.123 0.000 1.357 164 I CB -1.307 36.748 38.000 0.091 0.000 1.051 164 I HN 0.484 nan 8.210 nan 0.000 0.409 165 E N 0.316 120.549 120.200 0.056 0.000 2.058 165 E HA -0.264 4.086 4.350 0.001 0.000 0.194 165 E C 2.351 178.972 176.600 0.036 0.000 0.997 165 E CA 1.207 57.629 56.400 0.037 0.000 0.801 165 E CB -0.258 29.457 29.700 0.024 0.000 0.746 165 E HN 0.405 nan 8.360 nan 0.000 0.450 166 R N 0.878 121.403 120.500 0.043 0.000 2.062 166 R HA -0.152 4.188 4.340 0.001 0.000 0.231 166 R C 1.483 177.806 176.300 0.039 0.000 1.136 166 R CA 1.816 57.939 56.100 0.038 0.000 0.948 166 R CB -0.004 30.321 30.300 0.042 0.000 0.845 166 R HN 0.058 nan 8.270 nan 0.000 0.430 167 D N -0.670 119.768 120.400 0.063 0.000 2.310 167 D HA -0.091 4.550 4.640 0.001 0.000 0.212 167 D C 1.335 177.639 176.300 0.005 0.000 0.965 167 D CA 1.527 55.551 54.000 0.039 0.000 0.879 167 D CB 0.107 40.961 40.800 0.090 0.000 0.921 167 D HN 0.437 nan 8.370 nan 0.000 0.510 168 T N -3.119 111.452 114.554 0.028 0.000 3.105 168 T HA 0.058 4.408 4.350 0.001 0.000 0.253 168 T C 1.261 175.970 174.700 0.015 0.000 1.047 168 T CA -0.185 61.929 62.100 0.023 0.000 0.944 168 T CB 0.389 69.285 68.868 0.046 0.000 1.016 168 T HN -0.171 nan 8.240 nan 0.000 0.544 169 D N 1.948 122.353 120.400 0.008 0.000 2.149 169 D HA -0.078 4.562 4.640 0.001 0.000 0.198 169 D C 0.927 177.223 176.300 -0.006 0.000 0.990 169 D CA 1.035 55.034 54.000 -0.002 0.000 0.839 169 D CB 0.303 41.104 40.800 0.003 0.000 0.948 169 D HN 0.479 nan 8.370 nan 0.000 0.460 170 R N -0.238 120.264 120.500 0.003 0.000 2.836 170 R HA 0.297 4.638 4.340 0.001 0.000 0.269 170 R C -1.111 175.195 176.300 0.010 0.000 1.010 170 R CA -0.936 55.169 56.100 0.010 0.000 0.930 170 R CB 0.642 30.953 30.300 0.017 0.000 1.218 170 R HN -0.088 nan 8.270 nan 0.000 0.473 171 D N 1.796 122.208 120.400 0.021 0.000 2.570 171 D HA -0.069 4.572 4.640 0.001 0.000 0.243 171 D C -0.284 175.923 176.300 -0.154 0.000 1.171 171 D CA 0.978 54.925 54.000 -0.089 0.000 0.879 171 D CB 0.098 40.867 40.800 -0.053 0.000 1.143 171 D HN 0.371 nan 8.370 nan 0.000 0.511 172 N N 3.126 121.661 118.700 -0.276 0.000 2.707 172 N HA 0.166 4.906 4.740 0.001 0.000 0.235 172 N C -0.965 174.366 175.510 -0.298 0.000 1.028 172 N CA -0.594 52.334 53.050 -0.203 0.000 0.906 172 N CB 0.309 38.692 38.487 -0.173 0.000 1.131 172 N HN 0.063 nan 8.380 nan 0.000 0.509 173 F N 2.297 122.206 119.950 -0.068 0.000 2.427 173 F HA 0.347 4.873 4.527 -0.000 0.000 0.352 173 F C 0.642 176.397 175.800 -0.075 0.000 1.100 173 F CA -0.114 57.846 58.000 -0.066 0.000 1.191 173 F CB 1.038 40.011 39.000 -0.044 0.000 1.128 173 F HN 0.142 nan 8.300 nan 0.000 0.533 174 K N 1.592 122.044 120.400 0.086 0.000 2.422 174 K HA 0.469 4.789 4.320 0.001 0.000 0.251 174 K C -0.538 176.089 176.600 0.045 0.000 0.933 174 K CA -0.935 55.366 56.287 0.024 0.000 0.798 174 K CB 2.125 34.589 32.500 -0.060 0.000 1.238 174 K HN 0.673 nan 8.250 nan 0.000 0.428 175 S N 0.555 116.275 115.700 0.033 0.000 2.624 175 S HA 0.279 4.750 4.470 0.001 0.000 0.263 175 S C 1.255 175.872 174.600 0.029 0.000 1.287 175 S CA -0.144 58.075 58.200 0.031 0.000 0.990 175 S CB 1.375 64.589 63.200 0.023 0.000 0.950 175 S HN 0.699 nan 8.310 nan 0.000 0.561 176 A N 0.726 123.564 122.820 0.029 0.000 1.933 176 A HA -0.067 4.254 4.320 0.001 0.000 0.218 176 A C 1.978 179.581 177.584 0.032 0.000 1.175 176 A CA 1.803 53.859 52.037 0.031 0.000 0.628 176 A CB -1.231 17.787 19.000 0.031 0.000 0.814 176 A HN 0.883 nan 8.150 nan 0.000 0.444 177 E N 0.414 120.631 120.200 0.029 0.000 2.077 177 E HA -0.170 4.180 4.350 0.001 0.000 0.193 177 E C 1.876 178.498 176.600 0.037 0.000 0.989 177 E CA 1.643 58.061 56.400 0.030 0.000 0.800 177 E CB -0.337 29.378 29.700 0.025 0.000 0.746 177 E HN 0.780 nan 8.360 nan 0.000 0.452 178 E N 0.270 120.491 120.200 0.035 0.000 2.150 178 E HA -0.083 4.267 4.350 0.001 0.000 0.193 178 E C 2.003 178.640 176.600 0.061 0.000 0.985 178 E CA 0.812 57.236 56.400 0.040 0.000 0.814 178 E CB -0.124 29.584 29.700 0.014 0.000 0.752 178 E HN 0.277 nan 8.360 nan 0.000 0.466 179 A N 1.243 124.092 122.820 0.049 0.000 1.930 179 A HA -0.145 4.176 4.320 0.001 0.000 0.217 179 A C 2.147 179.786 177.584 0.093 0.000 1.175 179 A CA 0.848 52.926 52.037 0.069 0.000 0.627 179 A CB -0.424 18.602 19.000 0.043 0.000 0.815 179 A HN 0.211 nan 8.150 nan 0.000 0.443 180 L N 0.337 121.597 121.223 0.062 0.000 2.017 180 L HA -0.145 4.196 4.340 0.001 0.000 0.208 180 L C 2.219 179.122 176.870 0.056 0.000 1.073 180 L CA 2.372 57.238 54.840 0.044 0.000 0.745 180 L CB -0.644 41.433 42.059 0.030 0.000 0.894 180 L HN 0.444 nan 8.230 nan 0.000 0.432 181 E N -1.359 118.886 120.200 0.074 0.000 2.204 181 E HA -0.270 4.081 4.350 0.001 0.000 0.195 181 E C 2.065 178.732 176.600 0.113 0.000 0.990 181 E CA 1.277 57.723 56.400 0.077 0.000 0.821 181 E CB -0.530 29.219 29.700 0.081 0.000 0.750 181 E HN 0.598 nan 8.360 nan 0.000 0.477 182 Y N 0.717 121.015 120.300 -0.004 0.000 2.457 182 Y HA 0.094 4.644 4.550 0.001 0.000 0.292 182 Y C 1.577 177.470 175.900 -0.012 0.000 1.125 182 Y CA 1.275 59.372 58.100 -0.005 0.000 1.254 182 Y CB 0.372 38.830 38.460 -0.003 0.000 1.012 182 Y HN 0.185 nan 8.280 nan 0.000 0.555 183 G N -0.634 108.190 108.800 0.039 0.000 2.148 183 G HA2 -0.246 3.715 3.960 0.001 0.000 0.203 183 G HA3 -0.246 3.715 3.960 0.001 0.000 0.203 183 G C 0.861 175.764 174.900 0.005 0.000 0.993 183 G CA 0.351 45.433 45.100 -0.029 0.000 0.661 183 G HN 0.387 nan 8.290 nan 0.000 0.518 184 L N 0.035 121.305 121.223 0.077 0.000 2.209 184 L HA 0.383 4.723 4.340 0.001 0.000 0.207 184 L C 1.748 178.623 176.870 0.009 0.000 1.094 184 L CA 1.414 56.291 54.840 0.061 0.000 0.790 184 L CB -0.154 41.968 42.059 0.105 0.000 0.932 184 L HN 0.624 nan 8.230 nan 0.000 0.447 185 I N -5.693 114.878 120.570 0.002 0.000 3.108 185 I HA 0.371 4.541 4.170 0.001 0.000 0.312 185 I C -0.326 175.752 176.117 -0.066 0.000 1.095 185 I CA -0.776 60.501 61.300 -0.039 0.000 1.000 185 I CB 1.877 39.869 38.000 -0.014 0.000 1.229 185 I HN -0.205 nan 8.210 nan 0.000 0.454 186 D N 0.672 120.991 120.400 -0.135 0.000 2.455 186 D HA 0.161 4.802 4.640 0.001 0.000 0.228 186 D C 0.015 176.250 176.300 -0.108 0.000 1.070 186 D CA 0.693 54.612 54.000 -0.134 0.000 0.881 186 D CB 1.125 41.807 40.800 -0.196 0.000 1.087 186 D HN 0.484 nan 8.370 nan 0.000 0.498 187 K N 0.607 120.937 120.400 -0.116 0.000 2.546 187 K HA 0.412 4.733 4.320 0.001 0.000 0.264 187 K C -1.753 174.908 176.600 0.101 0.000 0.937 187 K CA -0.547 55.744 56.287 0.005 0.000 0.833 187 K CB 2.240 34.770 32.500 0.051 0.000 1.378 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 4.975 125.605 120.570 0.099 0.000 2.321 188 I HA 0.241 4.411 4.170 0.001 0.000 0.291 188 I C -0.099 176.078 176.117 0.100 0.000 0.998 188 I CA -0.902 60.456 61.300 0.096 0.000 1.227 188 I CB 1.146 39.179 38.000 0.054 0.000 1.368 188 I HN 0.421 nan 8.210 nan 0.000 0.466 189 L N 6.559 127.838 121.223 0.093 0.000 2.410 189 L HA 0.189 4.530 4.340 0.001 0.000 0.273 189 L C 1.178 178.053 176.870 0.010 0.000 1.152 189 L CA 0.160 55.018 54.840 0.031 0.000 0.855 189 L CB 0.779 42.815 42.059 -0.039 0.000 1.129 189 L HN 0.782 nan 8.230 nan 0.000 0.463 190 T N -1.545 113.012 114.554 0.004 0.000 3.447 190 T HA 0.447 4.797 4.350 0.001 0.000 0.218 190 T C 0.447 175.142 174.700 -0.009 0.000 0.972 190 T CA 0.463 62.563 62.100 0.000 0.000 1.264 190 T CB 0.240 69.113 68.868 0.009 0.000 1.284 190 T HN 0.742 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.066 119.070 -0.006 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496