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_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 0.000 176.282 176.300 -0.029 0.000 2.045 18 D CA 0.000 54.004 54.000 0.007 0.000 0.868 18 D CB 0.000 40.831 40.800 0.052 0.000 0.688 19 I N 3.474 123.975 120.570 -0.115 0.000 2.226 19 I HA -0.138 4.032 4.170 0.001 0.000 0.245 19 I C 1.097 177.083 176.117 -0.219 0.000 1.100 19 I CA 1.703 62.873 61.300 -0.217 0.000 1.374 19 I CB -0.295 37.483 38.000 -0.370 0.000 1.057 19 I HN 0.580 nan 8.210 nan 0.000 0.413 20 Y N -0.536 119.770 120.300 0.010 0.000 2.263 20 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 20 Y C 2.968 178.867 175.900 -0.003 0.000 1.130 20 Y CA 1.527 59.631 58.100 0.006 0.000 1.179 20 Y CB -1.274 37.190 38.460 0.006 0.000 0.998 20 Y HN 0.177 nan 8.280 nan 0.000 0.532 21 S N -0.069 115.712 115.700 0.135 0.000 2.419 21 S HA -0.227 4.243 4.470 0.001 0.000 0.233 21 S C 2.249 176.879 174.600 0.049 0.000 1.016 21 S CA 1.372 59.615 58.200 0.073 0.000 0.974 21 S CB -0.178 63.049 63.200 0.046 0.000 0.786 21 S HN 0.341 nan 8.310 nan 0.000 0.492 22 R N 1.081 121.598 120.500 0.028 0.000 2.090 22 R HA 0.189 4.530 4.340 0.001 0.000 0.228 22 R C 2.108 178.418 176.300 0.017 0.000 1.110 22 R CA 1.407 57.515 56.100 0.013 0.000 0.973 22 R CB -0.848 29.445 30.300 -0.012 0.000 0.869 22 R HN 0.481 nan 8.270 nan 0.000 0.440 23 L N 0.033 121.269 121.223 0.023 0.000 2.093 23 L HA -0.107 4.233 4.340 0.001 0.000 0.208 23 L C 2.128 179.002 176.870 0.007 0.000 1.085 23 L CA 0.660 55.506 54.840 0.010 0.000 0.755 23 L CB -0.521 41.556 42.059 0.028 0.000 0.904 23 L HN 0.222 nan 8.230 nan 0.000 0.435 24 L N 0.170 121.418 121.223 0.042 0.000 2.131 24 L HA -0.172 4.169 4.340 0.001 0.000 0.210 24 L C 2.338 179.252 176.870 0.074 0.000 1.092 24 L CA 1.701 56.576 54.840 0.058 0.000 0.759 24 L CB -0.424 41.680 42.059 0.075 0.000 0.903 24 L HN -0.010 nan 8.230 nan 0.000 0.435 25 K N -0.142 120.295 120.400 0.063 0.000 2.280 25 K HA -0.080 4.240 4.320 0.001 0.000 0.202 25 K C 1.037 177.657 176.600 0.034 0.000 1.047 25 K CA 1.141 57.464 56.287 0.061 0.000 0.942 25 K CB -0.215 32.313 32.500 0.045 0.000 0.739 25 K HN 0.394 nan 8.250 nan 0.000 0.457 26 D N 0.111 120.520 120.400 0.016 0.000 2.525 26 D HA 0.121 4.761 4.640 0.001 0.000 0.229 26 D C -0.703 175.586 176.300 -0.018 0.000 1.202 26 D CA -0.012 53.987 54.000 -0.001 0.000 0.828 26 D CB 0.343 41.140 40.800 -0.004 0.000 1.008 26 D HN 0.067 nan 8.370 nan 0.000 0.493 27 R N 0.283 120.778 120.500 -0.007 0.000 3.423 27 R HA -0.156 4.184 4.340 0.001 0.000 0.271 27 R C -0.354 175.905 176.300 -0.068 0.000 1.093 27 R CA 0.570 56.659 56.100 -0.018 0.000 0.730 27 R CB -2.040 28.248 30.300 -0.020 0.000 1.190 27 R HN 0.313 nan 8.270 nan 0.000 0.437 28 I N 1.336 121.843 120.570 -0.105 0.000 2.418 28 I HA 0.403 4.573 4.170 0.001 0.000 0.287 28 I C 0.393 176.407 176.117 -0.172 0.000 1.008 28 I CA -0.824 60.324 61.300 -0.254 0.000 1.104 28 I CB 1.646 39.402 38.000 -0.407 0.000 1.264 28 I HN 0.037 nan 8.210 nan 0.000 0.438 29 I N 6.196 126.672 120.570 -0.157 0.000 2.412 29 I HA 0.381 4.551 4.170 0.001 0.000 0.296 29 I C -0.190 175.898 176.117 -0.048 0.000 0.987 29 I CA -0.589 60.675 61.300 -0.060 0.000 1.180 29 I CB 1.721 39.714 38.000 -0.012 0.000 1.340 29 I HN 0.404 nan 8.210 nan 0.000 0.455 30 M N 6.866 126.464 119.600 -0.004 0.000 2.101 30 M HA 0.289 4.769 4.480 0.001 0.000 0.340 30 M C -1.046 175.253 176.300 -0.001 0.000 1.057 30 M CA -0.846 54.481 55.300 0.044 0.000 0.984 30 M CB 1.316 33.958 32.600 0.070 0.000 1.560 30 M HN 0.324 nan 8.290 nan 0.000 0.435 31 L N 5.067 126.321 121.223 0.051 0.000 2.360 31 L HA 0.559 4.899 4.340 0.001 0.000 0.265 31 L C 0.349 177.241 176.870 0.037 0.000 1.066 31 L CA 0.298 55.157 54.840 0.031 0.000 0.929 31 L CB 0.486 42.579 42.059 0.058 0.000 1.306 31 L HN 0.760 nan 8.230 nan 0.000 0.434 32 G N 1.997 110.797 108.800 -0.001 0.000 4.547 32 G HA2 0.466 4.426 3.960 0.001 0.000 0.301 32 G HA3 0.466 4.426 3.960 0.001 0.000 0.301 32 G C -0.341 174.559 174.900 0.000 0.000 1.240 32 G CA 0.454 45.563 45.100 0.016 0.000 0.970 32 G HN 0.710 nan 8.290 nan 0.000 0.574 33 S N -1.314 114.386 115.700 -0.000 0.000 2.615 33 S HA 0.780 5.250 4.470 0.001 0.000 0.269 33 S C -0.053 174.553 174.600 0.010 0.000 1.161 33 S CA -0.209 57.992 58.200 0.000 0.000 0.817 33 S CB 1.277 64.466 63.200 -0.019 0.000 1.131 33 S HN 1.126 nan 8.310 nan 0.000 0.467 34 A N 0.959 123.786 122.820 0.013 0.000 2.507 34 A HA 0.489 4.809 4.320 0.001 0.000 0.235 34 A C 0.212 177.804 177.584 0.014 0.000 1.070 34 A CA -0.263 51.784 52.037 0.017 0.000 0.768 34 A CB -0.624 18.387 19.000 0.017 0.000 1.011 34 A HN 0.795 nan 8.150 nan 0.000 0.502 35 I N 2.580 123.162 120.570 0.020 0.000 2.301 35 I HA 0.251 4.421 4.170 0.001 0.000 0.292 35 I C -0.366 175.759 176.117 0.013 0.000 1.046 35 I CA -0.348 60.963 61.300 0.020 0.000 1.282 35 I CB 0.516 38.534 38.000 0.031 0.000 1.409 35 I HN 0.807 nan 8.210 nan 0.000 0.484 36 D N 3.651 124.055 120.400 0.008 0.000 2.533 36 D HA 0.199 4.840 4.640 0.001 0.000 0.247 36 D C 0.291 176.593 176.300 0.003 0.000 1.056 36 D CA -0.662 53.341 54.000 0.004 0.000 1.054 36 D CB 0.937 41.738 40.800 0.001 0.000 1.400 36 D HN 0.195 nan 8.370 nan 0.000 0.533 37 D N -0.371 120.029 120.400 0.001 0.000 2.158 37 D HA -0.166 4.474 4.640 0.001 0.000 0.197 37 D C 1.352 177.651 176.300 -0.002 0.000 0.995 37 D CA 1.079 55.079 54.000 0.000 0.000 0.846 37 D CB -0.041 40.758 40.800 -0.002 0.000 0.941 37 D HN 0.330 nan 8.370 nan 0.000 0.456 38 N N 0.098 118.795 118.700 -0.005 0.000 2.058 38 N HA -0.107 4.634 4.740 0.001 0.000 0.191 38 N C 2.081 177.584 175.510 -0.011 0.000 1.037 38 N CA 0.651 53.695 53.050 -0.009 0.000 0.848 38 N CB -0.505 37.975 38.487 -0.012 0.000 1.021 38 N HN 0.072 nan 8.380 nan 0.000 0.422 39 V N 1.919 121.827 119.914 -0.010 0.000 2.287 39 V HA -0.247 3.873 4.120 0.001 0.000 0.248 39 V C 2.469 178.563 176.094 -0.001 0.000 1.053 39 V CA 1.936 64.230 62.300 -0.011 0.000 1.027 39 V CB -1.054 30.764 31.823 -0.008 0.000 0.646 39 V HN 0.314 nan 8.190 nan 0.000 0.447 40 A N 0.519 123.344 122.820 0.008 0.000 1.883 40 A HA -0.250 4.070 4.320 0.001 0.000 0.217 40 A C 2.064 179.656 177.584 0.014 0.000 1.186 40 A CA 2.162 54.210 52.037 0.019 0.000 0.624 40 A CB -0.718 18.296 19.000 0.022 0.000 0.822 40 A HN 0.606 nan 8.150 nan 0.000 0.444 41 N N -0.095 118.607 118.700 0.004 0.000 2.166 41 N HA -0.115 4.625 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 1.464 54.513 53.050 -0.001 0.000 0.856 41 N CB -0.508 37.975 38.487 -0.007 0.000 0.993 41 N HN 0.505 nan 8.380 nan 0.000 0.426 42 S N 0.712 116.407 115.700 -0.009 0.000 2.345 42 S HA 0.003 4.473 4.470 0.001 0.000 0.220 42 S C 1.904 176.501 174.600 -0.005 0.000 1.031 42 S CA 0.502 58.692 58.200 -0.017 0.000 0.996 42 S CB -0.077 63.105 63.200 -0.029 0.000 0.882 42 S HN 0.083 nan 8.310 nan 0.000 0.445 43 I N 1.744 122.316 120.570 0.005 0.000 2.208 43 I HA -0.104 4.067 4.170 0.001 0.000 0.245 43 I C 2.457 178.594 176.117 0.034 0.000 1.097 43 I CA 1.032 62.344 61.300 0.020 0.000 1.363 43 I CB -1.648 36.370 38.000 0.030 0.000 1.051 43 I HN 0.211 nan 8.210 nan 0.000 0.413 44 V N 0.726 120.659 119.914 0.031 0.000 2.295 44 V HA -0.263 3.858 4.120 0.001 0.000 0.246 44 V C 2.655 178.773 176.094 0.040 0.000 1.049 44 V CA 2.048 64.369 62.300 0.034 0.000 1.024 44 V CB -0.674 31.160 31.823 0.019 0.000 0.648 44 V HN 0.379 nan 8.190 nan 0.000 0.447 45 S N -0.673 115.045 115.700 0.030 0.000 2.356 45 S HA -0.285 4.186 4.470 0.001 0.000 0.223 45 S C 1.978 176.630 174.600 0.087 0.000 1.032 45 S CA 1.695 59.919 58.200 0.039 0.000 1.005 45 S CB -0.343 62.857 63.200 0.001 0.000 0.867 45 S HN 0.669 nan 8.310 nan 0.000 0.449 46 Q N 0.544 120.386 119.800 0.070 0.000 2.084 46 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 46 Q C 2.218 178.319 176.000 0.169 0.000 0.978 46 Q CA 1.096 56.974 55.803 0.125 0.000 0.844 46 Q CB -0.385 28.393 28.738 0.068 0.000 0.898 46 Q HN 0.470 nan 8.270 nan 0.000 0.426 47 L N 0.216 121.504 121.223 0.107 0.000 2.017 47 L HA -0.210 4.130 4.340 0.001 0.000 0.208 47 L C 2.294 179.227 176.870 0.104 0.000 1.073 47 L CA 1.006 55.901 54.840 0.091 0.000 0.745 47 L CB -0.386 41.717 42.059 0.072 0.000 0.894 47 L HN 0.270 nan 8.230 nan 0.000 0.432 48 L N -1.528 119.765 121.223 0.117 0.000 2.093 48 L HA -0.237 4.104 4.340 0.001 0.000 0.208 48 L C 2.546 179.498 176.870 0.136 0.000 1.085 48 L CA 1.091 56.002 54.840 0.119 0.000 0.755 48 L CB -0.572 41.544 42.059 0.096 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 F N 1.077 121.039 119.950 0.020 0.000 2.051 49 F HA -0.227 4.301 4.527 0.001 0.000 0.296 49 F C 2.232 178.041 175.800 0.014 0.000 1.122 49 F CA 1.612 59.621 58.000 0.015 0.000 1.201 49 F CB -0.390 38.615 39.000 0.008 0.000 0.978 49 F HN -0.155 nan 8.300 nan 0.000 0.472 50 L N 0.039 121.228 121.223 -0.058 0.000 2.079 50 L HA -0.217 4.123 4.340 0.001 0.000 0.210 50 L C 2.725 179.506 176.870 -0.147 0.000 1.081 50 L CA 1.191 55.933 54.840 -0.164 0.000 0.752 50 L CB -1.273 40.786 42.059 -0.001 0.000 0.896 50 L HN 0.300 nan 8.230 nan 0.000 0.433 51 A N -0.131 122.651 122.820 -0.063 0.000 1.969 51 A HA -0.050 4.271 4.320 0.001 0.000 0.218 51 A C 2.523 180.066 177.584 -0.069 0.000 1.169 51 A CA 1.453 53.466 52.037 -0.040 0.000 0.635 51 A CB -0.476 18.537 19.000 0.022 0.000 0.810 51 A HN 0.389 nan 8.150 nan 0.000 0.445 52 A N -0.186 122.574 122.820 -0.100 0.000 1.897 52 A HA -0.106 4.215 4.320 0.001 0.000 0.215 52 A C 1.915 179.399 177.584 -0.167 0.000 1.181 52 A CA 1.457 53.431 52.037 -0.105 0.000 0.620 52 A CB -0.429 18.520 19.000 -0.084 0.000 0.821 52 A HN 0.589 nan 8.150 nan 0.000 0.443 53 E N -1.020 119.002 120.200 -0.296 0.000 2.106 53 E HA -0.118 4.232 4.350 0.001 0.000 0.192 53 E C -0.279 176.227 176.600 -0.157 0.000 0.984 53 E CA 1.090 57.325 56.400 -0.275 0.000 0.806 53 E CB 0.165 29.615 29.700 -0.416 0.000 0.750 53 E HN 0.483 nan 8.360 nan 0.000 0.458 54 D N -1.470 118.850 120.400 -0.133 0.000 2.318 54 D HA 0.044 4.685 4.640 0.001 0.000 0.233 54 D C -2.388 173.871 176.300 -0.069 0.000 1.348 54 D CA -1.394 52.556 54.000 -0.085 0.000 0.983 54 D CB 1.314 42.069 40.800 -0.074 0.000 1.416 54 D HN -0.161 nan 8.370 nan 0.000 0.558 55 P HA 0.016 nan 4.420 nan 0.000 0.247 55 P C 0.544 177.818 177.300 -0.045 0.000 1.225 55 P CA 0.444 63.514 63.100 -0.050 0.000 0.768 55 P CB 0.867 32.537 31.700 -0.049 0.000 1.020 56 E N 0.383 120.558 120.200 -0.041 0.000 2.152 56 E HA 0.100 4.450 4.350 0.001 0.000 0.195 56 E C 0.643 177.227 176.600 -0.026 0.000 0.934 56 E CA 0.360 56.740 56.400 -0.032 0.000 0.869 56 E CB -0.293 29.390 29.700 -0.029 0.000 0.842 56 E HN 0.313 nan 8.360 nan 0.000 0.472 57 K N 2.900 123.284 120.400 -0.027 0.000 2.484 57 K HA -0.005 4.315 4.320 0.001 0.000 0.280 57 K C 0.651 177.242 176.600 -0.015 0.000 1.013 57 K CA 0.142 56.417 56.287 -0.020 0.000 1.029 57 K CB 0.374 32.859 32.500 -0.024 0.000 0.902 57 K HN 0.217 nan 8.250 nan 0.000 0.481 58 E N 3.297 123.495 120.200 -0.003 0.000 2.409 58 E HA 0.160 4.510 4.350 0.001 0.000 0.257 58 E C -0.483 176.120 176.600 0.005 0.000 1.150 58 E CA -0.290 56.114 56.400 0.006 0.000 0.942 58 E CB 0.614 30.329 29.700 0.024 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 1.054 121.630 120.570 0.011 0.000 2.603 59 I HA 0.221 4.391 4.170 0.001 0.000 0.300 59 I C -0.565 175.562 176.117 0.017 0.000 1.017 59 I CA -1.014 60.289 61.300 0.004 0.000 1.098 59 I CB 2.238 40.242 38.000 0.006 0.000 1.279 59 I HN 0.432 nan 8.210 nan 0.000 0.437 60 S N 5.248 120.936 115.700 -0.020 0.000 2.449 60 S HA 0.501 4.972 4.470 0.001 0.000 0.310 60 S C -0.742 173.819 174.600 -0.065 0.000 1.096 60 S CA -0.418 57.778 58.200 -0.006 0.000 1.095 60 S CB 1.315 64.491 63.200 -0.039 0.000 1.007 60 S HN 0.352 nan 8.310 nan 0.000 0.474 61 L N 5.602 126.869 121.223 0.073 0.000 2.277 61 L HA 0.487 4.827 4.340 0.001 0.000 0.284 61 L C -1.570 175.460 176.870 0.267 0.000 1.028 61 L CA -0.408 54.487 54.840 0.090 0.000 0.835 61 L CB -0.035 42.082 42.059 0.097 0.000 1.215 61 L HN 0.495 nan 8.230 nan 0.000 0.425 62 Y N 5.864 126.204 120.300 0.067 0.000 2.359 62 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 62 Y C 0.320 176.257 175.900 0.062 0.000 1.058 62 Y CA -0.958 57.183 58.100 0.067 0.000 1.244 62 Y CB 0.601 39.103 38.460 0.070 0.000 1.187 62 Y HN 0.414 nan 8.280 nan 0.000 0.510 63 I N 3.612 124.306 120.570 0.207 0.000 2.406 63 I HA 0.295 4.466 4.170 0.001 0.000 0.290 63 I C -0.250 175.922 176.117 0.091 0.000 0.999 63 I CA -0.658 60.720 61.300 0.130 0.000 1.124 63 I CB 1.712 39.777 38.000 0.109 0.000 1.289 63 I HN 0.476 nan 8.210 nan 0.000 0.441 64 N N 3.827 122.575 118.700 0.079 0.000 2.732 64 N HA 0.209 4.949 4.740 0.001 0.000 0.235 64 N C -1.597 173.945 175.510 0.053 0.000 1.466 64 N CA -0.137 52.950 53.050 0.061 0.000 0.751 64 N CB 1.085 39.610 38.487 0.064 0.000 1.317 64 N HN 0.582 nan 8.380 nan 0.000 0.525 65 S N 1.245 116.974 115.700 0.048 0.000 2.549 65 S HA 0.651 5.121 4.470 0.001 0.000 0.280 65 S C -2.334 172.286 174.600 0.033 0.000 1.109 65 S CA -1.356 56.868 58.200 0.040 0.000 0.905 65 S CB 1.689 64.914 63.200 0.043 0.000 1.081 65 S HN 0.266 nan 8.310 nan 0.000 0.477 66 P HA 0.299 nan 4.420 nan 0.000 0.255 66 P C 0.848 178.156 177.300 0.014 0.000 1.248 66 P CA 0.795 63.910 63.100 0.025 0.000 0.807 66 P CB -0.103 31.619 31.700 0.037 0.000 1.150 67 G N -1.009 107.805 108.800 0.023 0.000 2.472 67 G HA2 0.266 4.226 3.960 0.001 0.000 0.205 67 G HA3 0.266 4.226 3.960 0.001 0.000 0.205 67 G C -0.202 174.717 174.900 0.032 0.000 1.270 67 G CA -0.306 44.811 45.100 0.028 0.000 0.974 67 G HN 0.598 nan 8.290 nan 0.000 0.542 68 G N -1.639 107.180 108.800 0.032 0.000 2.513 68 G HA2 0.587 4.547 3.960 0.001 0.000 0.182 68 G HA3 0.587 4.547 3.960 0.001 0.000 0.182 68 G C 0.259 175.165 174.900 0.010 0.000 1.190 68 G CA 0.983 46.097 45.100 0.023 0.000 0.987 68 G HN 2.303 nan 8.290 nan 0.000 0.479 69 S N -0.077 115.625 115.700 0.003 0.000 2.549 69 S HA 0.260 4.731 4.470 0.001 0.000 0.286 69 S C 1.780 176.367 174.600 -0.022 0.000 1.314 69 S CA 0.080 58.275 58.200 -0.009 0.000 1.062 69 S CB 0.014 63.211 63.200 -0.005 0.000 0.865 69 S HN 0.472 nan 8.310 nan 0.000 0.498 70 I N 3.871 124.415 120.570 -0.044 0.000 2.202 70 I HA -0.152 4.019 4.170 0.001 0.000 0.242 70 I C 2.723 178.803 176.117 -0.061 0.000 1.091 70 I CA 1.601 62.853 61.300 -0.081 0.000 1.368 70 I CB -0.824 37.114 38.000 -0.103 0.000 1.058 70 I HN 0.868 nan 8.210 nan 0.000 0.410 71 T N -0.777 113.755 114.554 -0.036 0.000 2.915 71 T HA -0.050 4.300 4.350 0.001 0.000 0.269 71 T C 1.910 176.613 174.700 0.005 0.000 1.071 71 T CA 0.948 63.038 62.100 -0.016 0.000 1.132 71 T CB -0.327 68.534 68.868 -0.012 0.000 0.878 71 T HN 0.334 nan 8.240 nan 0.000 0.479 72 A N 1.653 124.476 122.820 0.005 0.000 1.897 72 A HA 0.360 4.680 4.320 0.001 0.000 0.215 72 A C 2.696 180.307 177.584 0.044 0.000 1.181 72 A CA 1.317 53.367 52.037 0.021 0.000 0.620 72 A CB -1.448 17.561 19.000 0.015 0.000 0.821 72 A HN 0.588 nan 8.150 nan 0.000 0.443 73 G N -0.931 107.893 108.800 0.039 0.000 2.408 73 G HA2 -0.145 3.816 3.960 0.001 0.000 0.217 73 G HA3 -0.145 3.816 3.960 0.001 0.000 0.217 73 G C 1.447 176.435 174.900 0.146 0.000 1.150 73 G CA 1.136 46.286 45.100 0.084 0.000 0.776 73 G HN 0.320 nan 8.290 nan 0.000 0.542 74 M N 1.179 120.835 119.600 0.093 0.000 2.296 74 M HA 0.135 4.615 4.480 0.001 0.000 0.265 74 M C 2.900 179.316 176.300 0.193 0.000 1.064 74 M CA 0.890 56.291 55.300 0.168 0.000 1.109 74 M CB -1.041 31.601 32.600 0.070 0.000 1.396 74 M HN 0.318 nan 8.290 nan 0.000 0.430 75 A N 0.601 123.490 122.820 0.115 0.000 1.898 75 A HA -0.112 4.208 4.320 0.001 0.000 0.216 75 A C 2.245 179.891 177.584 0.103 0.000 1.181 75 A CA 1.252 53.339 52.037 0.085 0.000 0.620 75 A CB -0.696 18.333 19.000 0.048 0.000 0.819 75 A HN 0.438 nan 8.150 nan 0.000 0.442 76 I N -2.074 118.573 120.570 0.127 0.000 2.202 76 I HA -0.241 3.929 4.170 0.001 0.000 0.242 76 I C 2.487 178.707 176.117 0.171 0.000 1.091 76 I CA 1.757 63.135 61.300 0.130 0.000 1.368 76 I CB -0.512 37.569 38.000 0.135 0.000 1.058 76 I HN 0.524 nan 8.210 nan 0.000 0.410 77 Y N 2.206 122.579 120.300 0.122 0.000 2.097 77 Y HA -0.345 4.206 4.550 0.000 0.000 0.282 77 Y C 2.231 178.200 175.900 0.115 0.000 1.152 77 Y CA 1.952 60.137 58.100 0.142 0.000 1.136 77 Y CB -0.444 38.171 38.460 0.258 0.000 0.975 77 Y HN 0.179 nan 8.280 nan 0.000 0.498 78 D N -0.833 119.641 120.400 0.123 0.000 2.149 78 D HA -0.160 4.480 4.640 0.001 0.000 0.198 78 D C 2.097 178.402 176.300 0.008 0.000 0.990 78 D CA 1.955 55.968 54.000 0.023 0.000 0.839 78 D CB -0.353 40.510 40.800 0.104 0.000 0.948 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 T N 0.310 114.884 114.554 0.033 0.000 2.857 79 T HA -0.041 4.309 4.350 0.001 0.000 0.266 79 T C 2.125 176.862 174.700 0.061 0.000 1.048 79 T CA 0.636 62.774 62.100 0.064 0.000 1.139 79 T CB -0.063 68.835 68.868 0.049 0.000 0.874 79 T HN 0.132 nan 8.240 nan 0.000 0.455 80 M N 0.898 120.494 119.600 -0.008 0.000 2.108 80 M HA -0.139 4.342 4.480 0.001 0.000 0.261 80 M C 2.538 178.789 176.300 -0.082 0.000 1.066 80 M CA 1.365 56.642 55.300 -0.038 0.000 1.107 80 M CB -0.285 32.279 32.600 -0.061 0.000 1.356 80 M HN 0.085 nan 8.290 nan 0.000 0.406 81 Q N -0.679 119.022 119.800 -0.164 0.000 2.083 81 Q HA -0.077 4.264 4.340 0.001 0.000 0.198 81 Q C 1.957 177.933 176.000 -0.040 0.000 0.969 81 Q CA 1.430 57.140 55.803 -0.155 0.000 0.838 81 Q CB -0.706 27.876 28.738 -0.259 0.000 0.900 81 Q HN 0.520 nan 8.270 nan 0.000 0.436 82 F N 2.296 122.188 119.950 -0.096 0.000 2.102 82 F HA -0.092 4.435 4.527 0.001 0.000 0.298 82 F C 1.286 177.060 175.800 -0.043 0.000 1.105 82 F CA 0.421 58.388 58.000 -0.055 0.000 1.239 82 F CB -0.118 38.861 39.000 -0.036 0.000 0.991 82 F HN 0.021 nan 8.300 nan 0.000 0.474 83 I N -0.455 120.147 120.570 0.053 0.000 2.836 83 I HA 0.069 4.240 4.170 0.001 0.000 0.285 83 I C 1.148 177.188 176.117 -0.129 0.000 1.174 83 I CA -0.677 60.599 61.300 -0.041 0.000 1.405 83 I CB 0.739 38.781 38.000 0.070 0.000 1.385 83 I HN -0.058 nan 8.210 nan 0.000 0.594 84 K N 3.312 123.631 120.400 -0.134 0.000 2.031 84 K HA 0.154 4.474 4.320 0.001 0.000 0.205 84 K C -1.690 174.868 176.600 -0.070 0.000 1.049 84 K CA 0.830 57.048 56.287 -0.115 0.000 0.939 84 K CB -1.789 30.648 32.500 -0.106 0.000 0.717 84 K HN 0.580 nan 8.250 nan 0.000 0.438 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C -0.861 176.424 177.300 -0.024 0.000 1.187 85 P CA 0.472 63.554 63.100 -0.031 0.000 0.766 85 P CB 0.413 32.099 31.700 -0.023 0.000 0.820 86 K N 1.477 121.868 120.400 -0.015 0.000 2.276 86 K HA 0.308 4.628 4.320 0.001 0.000 0.283 86 K C -0.599 176.007 176.600 0.010 0.000 1.044 86 K CA -0.606 55.676 56.287 -0.008 0.000 0.944 86 K CB 0.667 33.166 32.500 -0.002 0.000 1.012 86 K HN 0.166 nan 8.250 nan 0.000 0.472 87 V N 3.393 123.314 119.914 0.012 0.000 2.350 87 V HA 0.100 4.220 4.120 0.001 0.000 0.276 87 V C 0.032 176.161 176.094 0.057 0.000 1.028 87 V CA -0.629 61.691 62.300 0.032 0.000 0.860 87 V CB 0.972 32.810 31.823 0.025 0.000 0.990 87 V HN 0.880 nan 8.190 nan 0.000 0.453 88 S N 3.247 119.007 115.700 0.098 0.000 2.578 88 S HA 0.751 5.221 4.470 0.001 0.000 0.283 88 S C 0.003 174.720 174.600 0.195 0.000 1.195 88 S CA -0.580 57.718 58.200 0.163 0.000 1.050 88 S CB 1.629 64.987 63.200 0.265 0.000 1.012 88 S HN 0.862 nan 8.310 nan 0.000 0.511 89 T N -0.440 114.238 114.554 0.207 0.000 2.841 89 T HA 0.719 5.069 4.350 0.001 0.000 0.283 89 T C -0.768 174.099 174.700 0.279 0.000 1.000 89 T CA -0.739 61.489 62.100 0.213 0.000 0.977 89 T CB 0.533 69.477 68.868 0.126 0.000 0.979 89 T HN 0.449 nan 8.240 nan 0.000 0.446 90 I N 2.447 123.174 120.570 0.262 0.000 2.410 90 I HA 0.357 4.527 4.170 0.001 0.000 0.286 90 I C 0.142 176.306 176.117 0.079 0.000 1.009 90 I CA -0.689 60.707 61.300 0.160 0.000 1.111 90 I CB 1.509 39.478 38.000 -0.052 0.000 1.262 90 I HN 0.949 nan 8.210 nan 0.000 0.443 91 C N 8.114 127.455 119.300 0.068 0.000 2.373 91 C HA 0.590 5.051 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 -0.519 58.526 59.018 0.046 0.000 1.784 91 C CB -1.084 26.685 27.740 0.049 0.000 2.408 91 C HN 0.774 nan 8.230 nan 0.000 0.542 92 I N 7.839 128.406 120.570 -0.004 0.000 2.410 92 I HA 0.604 4.774 4.170 0.001 0.000 0.286 92 I C 0.786 176.908 176.117 0.009 0.000 1.009 92 I CA 1.230 62.515 61.300 -0.025 0.000 1.111 92 I CB 1.009 38.965 38.000 -0.073 0.000 1.262 92 I HN 1.026 nan 8.210 nan 0.000 0.443 93 G N 6.992 115.799 108.800 0.010 0.000 3.675 93 G HA2 -0.289 3.671 3.960 0.001 0.000 0.275 93 G HA3 -0.289 3.671 3.960 0.001 0.000 0.275 93 G C -0.365 174.555 174.900 0.033 0.000 1.648 93 G CA 0.449 45.562 45.100 0.022 0.000 1.093 93 G HN 0.760 nan 8.290 nan 0.000 0.617 94 M N 1.069 120.693 119.600 0.041 0.000 2.386 94 M HA 0.853 5.333 4.480 0.001 0.000 0.293 94 M C -0.795 175.532 176.300 0.044 0.000 1.120 94 M CA -0.050 55.281 55.300 0.051 0.000 0.909 94 M CB 2.157 34.795 32.600 0.064 0.000 1.661 94 M HN 2.023 nan 8.290 nan 0.000 0.452 95 A N 3.684 126.526 122.820 0.036 0.000 2.646 95 A HA 0.907 5.227 4.320 0.001 0.000 0.312 95 A C -0.982 176.595 177.584 -0.013 0.000 1.245 95 A CA -0.152 51.900 52.037 0.025 0.000 0.755 95 A CB 0.043 19.062 19.000 0.033 0.000 1.132 95 A HN 1.215 nan 8.150 nan 0.000 0.458 96 A N 1.360 124.160 122.820 -0.033 0.000 2.330 96 A HA 0.911 5.231 4.320 0.001 0.000 0.329 96 A C 0.837 178.334 177.584 -0.145 0.000 1.135 96 A CA 0.354 52.313 52.037 -0.129 0.000 0.817 96 A CB 0.888 19.810 19.000 -0.130 0.000 1.269 96 A HN 2.113 nan 8.150 nan 0.000 0.469 97 S N -0.800 114.718 115.700 -0.304 0.000 4.054 97 S HA -0.300 4.170 4.470 0.001 0.000 0.618 97 S C 1.469 176.062 174.600 -0.011 0.000 2.026 97 S CA 1.975 60.047 58.200 -0.213 0.000 4.205 97 S CB -1.147 62.008 63.200 -0.074 0.000 0.233 97 S HN 1.473 nan 8.310 nan 0.000 0.612 98 M N 2.097 121.715 119.600 0.030 0.000 2.358 98 M HA 0.081 4.562 4.480 0.001 0.000 0.264 98 M C 1.822 178.208 176.300 0.142 0.000 1.064 98 M CA 2.326 57.671 55.300 0.074 0.000 1.093 98 M CB -1.144 31.469 32.600 0.021 0.000 1.401 98 M HN 0.588 nan 8.290 nan 0.000 0.440 99 G N -1.175 107.673 108.800 0.080 0.000 2.402 99 G HA2 -0.067 3.893 3.960 0.001 0.000 0.216 99 G HA3 -0.067 3.893 3.960 0.001 0.000 0.216 99 G C 1.545 176.497 174.900 0.087 0.000 1.162 99 G CA 0.755 45.904 45.100 0.082 0.000 0.777 99 G HN 0.593 nan 8.290 nan 0.000 0.539 100 A N 0.361 123.218 122.820 0.062 0.000 1.930 100 A HA 0.104 4.425 4.320 0.001 0.000 0.217 100 A C 2.133 179.776 177.584 0.098 0.000 1.175 100 A CA 1.420 53.487 52.037 0.050 0.000 0.627 100 A CB -0.530 18.467 19.000 -0.004 0.000 0.815 100 A HN 0.361 nan 8.150 nan 0.000 0.443 101 F N 0.714 120.655 119.950 -0.015 0.000 2.095 101 F HA -0.167 4.361 4.527 0.001 0.000 0.298 101 F C 1.918 177.732 175.800 0.022 0.000 1.104 101 F CA 1.834 59.824 58.000 -0.017 0.000 1.232 101 F CB -0.283 38.687 39.000 -0.049 0.000 0.987 101 F HN 0.143 nan 8.300 nan 0.000 0.475 102 L N -0.518 120.809 121.223 0.175 0.000 2.083 102 L HA -0.207 4.133 4.340 0.001 0.000 0.209 102 L C 2.413 179.307 176.870 0.040 0.000 1.083 102 L CA 0.896 55.807 54.840 0.120 0.000 0.752 102 L CB -0.843 41.323 42.059 0.177 0.000 0.899 102 L HN 0.286 nan 8.230 nan 0.000 0.433 103 L N 0.476 121.724 121.223 0.042 0.000 2.017 103 L HA -0.166 4.174 4.340 0.001 0.000 0.208 103 L C 2.622 179.483 176.870 -0.015 0.000 1.073 103 L CA 2.106 56.965 54.840 0.032 0.000 0.745 103 L CB -0.729 41.353 42.059 0.039 0.000 0.894 103 L HN 0.141 nan 8.230 nan 0.000 0.432 104 A N -0.668 122.115 122.820 -0.062 0.000 2.070 104 A HA -0.025 4.295 4.320 0.001 0.000 0.220 104 A C 2.308 179.813 177.584 -0.131 0.000 1.159 104 A CA 1.445 53.421 52.037 -0.101 0.000 0.656 104 A CB -1.024 17.897 19.000 -0.130 0.000 0.800 104 A HN 0.591 nan 8.150 nan 0.000 0.453 105 A N -0.210 122.522 122.820 -0.147 0.000 2.167 105 A HA 0.413 4.733 4.320 0.001 0.000 0.214 105 A C 1.493 179.074 177.584 -0.006 0.000 1.151 105 A CA 0.689 52.696 52.037 -0.049 0.000 0.735 105 A CB -1.010 18.040 19.000 0.083 0.000 0.802 105 A HN 0.730 nan 8.150 nan 0.000 0.467 106 G N -0.126 108.668 108.800 -0.009 0.000 2.630 106 G HA2 0.301 4.262 3.960 0.001 0.000 0.236 106 G HA3 0.301 4.262 3.960 0.001 0.000 0.236 106 G C -0.029 174.859 174.900 -0.021 0.000 1.248 106 G CA -0.087 45.014 45.100 0.002 0.000 0.844 106 G HN 0.400 nan 8.290 nan 0.000 0.588 107 E N -0.064 120.128 120.200 -0.013 0.000 2.585 107 E HA 0.031 4.382 4.350 0.001 0.000 0.252 107 E C 0.609 177.181 176.600 -0.046 0.000 0.981 107 E CA -0.138 56.247 56.400 -0.024 0.000 0.943 107 E CB 0.467 30.162 29.700 -0.007 0.000 0.923 107 E HN 0.358 nan 8.360 nan 0.000 0.486 108 K N 3.866 124.237 120.400 -0.048 0.000 2.466 108 K HA 0.123 4.443 4.320 0.001 0.000 0.278 108 K C 0.926 177.484 176.600 -0.070 0.000 1.048 108 K CA 1.398 57.649 56.287 -0.060 0.000 1.088 108 K CB -0.295 32.177 32.500 -0.047 0.000 0.884 108 K HN 0.702 nan 8.250 nan 0.000 0.478 109 G N 4.038 112.775 108.800 -0.105 0.000 2.234 109 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 109 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 109 G C 0.195 174.974 174.900 -0.201 0.000 0.997 109 G CA 0.337 45.366 45.100 -0.118 0.000 0.623 109 G HN 0.574 nan 8.290 nan 0.000 0.514 110 K N 0.519 120.790 120.400 -0.214 0.000 3.045 110 K HA 0.320 4.641 4.320 0.001 0.000 0.211 110 K C 0.192 176.541 176.600 -0.419 0.000 1.141 110 K CA -0.365 55.745 56.287 -0.295 0.000 1.036 110 K CB 0.667 33.187 32.500 0.033 0.000 0.851 110 K HN 0.227 nan 8.250 nan 0.000 0.462 111 R N 1.000 121.170 120.500 -0.550 0.000 2.288 111 R HA 0.325 4.665 4.340 0.001 0.000 0.326 111 R C -1.001 175.044 176.300 -0.425 0.000 0.959 111 R CA -0.565 55.351 56.100 -0.307 0.000 0.834 111 R CB 0.728 30.938 30.300 -0.150 0.000 1.157 111 R HN 0.039 nan 8.270 nan 0.000 0.470 112 Y N 0.660 120.972 120.300 0.021 0.000 2.602 112 Y HA 0.820 5.370 4.550 0.000 0.000 0.330 112 Y C 0.254 176.154 175.900 0.000 0.000 1.114 112 Y CA -1.204 56.901 58.100 0.009 0.000 1.182 112 Y CB 1.768 40.230 38.460 0.002 0.000 1.305 112 Y HN 0.561 nan 8.280 nan 0.000 0.502 113 A N 0.760 123.686 122.820 0.177 0.000 2.589 113 A HA 0.677 4.998 4.320 0.001 0.000 0.296 113 A C -1.717 175.901 177.584 0.057 0.000 1.062 113 A CA -0.801 51.287 52.037 0.084 0.000 0.686 113 A CB 0.938 19.973 19.000 0.058 0.000 1.282 113 A HN 0.697 nan 8.150 nan 0.000 0.404 114 L N 1.722 122.957 121.223 0.019 0.000 2.439 114 L HA 0.311 4.651 4.340 0.001 0.000 0.261 114 L C -1.407 175.471 176.870 0.012 0.000 1.153 114 L CA -1.901 52.940 54.840 0.003 0.000 0.808 114 L CB 0.920 42.965 42.059 -0.023 0.000 1.126 114 L HN 0.518 nan 8.230 nan 0.000 0.460 115 P HA -0.208 nan 4.420 nan 0.000 0.219 115 P C 0.187 177.493 177.300 0.011 0.000 1.158 115 P CA 1.681 64.788 63.100 0.011 0.000 0.895 115 P CB 0.086 31.790 31.700 0.006 0.000 0.792 116 N N -2.021 116.683 118.700 0.007 0.000 2.273 116 N HA 0.119 4.859 4.740 0.001 0.000 0.231 116 N C -0.284 175.234 175.510 0.012 0.000 1.134 116 N CA -0.060 52.994 53.050 0.008 0.000 0.856 116 N CB 0.039 38.528 38.487 0.002 0.000 1.068 116 N HN -0.004 nan 8.380 nan 0.000 0.510 117 S N 0.669 116.379 115.700 0.016 0.000 2.589 117 S HA 0.070 4.541 4.470 0.001 0.000 0.265 117 S C 0.227 174.847 174.600 0.034 0.000 1.342 117 S CA -0.091 58.122 58.200 0.023 0.000 1.005 117 S CB 1.001 64.216 63.200 0.024 0.000 0.909 117 S HN 0.297 nan 8.310 nan 0.000 0.555 118 E N 0.580 120.808 120.200 0.046 0.000 2.256 118 E HA 0.548 4.898 4.350 0.001 0.000 0.268 118 E C -1.888 174.753 176.600 0.068 0.000 0.877 118 E CA -0.574 55.869 56.400 0.073 0.000 0.757 118 E CB 1.297 31.057 29.700 0.100 0.000 1.183 118 E HN 0.323 nan 8.360 nan 0.000 0.418 119 V N 5.199 125.145 119.914 0.053 0.000 2.531 119 V HA 0.449 4.569 4.120 0.001 0.000 0.301 119 V C -0.394 175.661 176.094 -0.065 0.000 1.034 119 V CA -0.752 61.548 62.300 0.001 0.000 0.865 119 V CB 1.676 33.497 31.823 -0.004 0.000 0.995 119 V HN 0.733 nan 8.190 nan 0.000 0.424 120 M N 7.574 127.078 119.600 -0.162 0.000 2.259 120 M HA 0.640 5.120 4.480 0.001 0.000 0.304 120 M C -1.280 174.797 176.300 -0.373 0.000 1.019 120 M CA -0.558 54.506 55.300 -0.394 0.000 0.922 120 M CB 1.656 33.800 32.600 -0.761 0.000 1.600 120 M HN 0.773 nan 8.290 nan 0.000 0.433 121 I N 3.127 123.503 120.570 -0.324 0.000 2.530 121 I HA 0.746 4.916 4.170 0.001 0.000 0.297 121 I C -0.786 175.244 176.117 -0.146 0.000 1.011 121 I CA -0.478 60.699 61.300 -0.206 0.000 1.107 121 I CB 2.101 40.051 38.000 -0.084 0.000 1.285 121 I HN 0.918 nan 8.210 nan 0.000 0.436 122 H N 2.492 121.497 119.070 -0.108 0.000 2.883 122 H HA 0.426 4.982 4.556 0.000 0.000 0.277 122 H C -1.705 173.583 175.328 -0.067 0.000 1.451 122 H CA -1.265 54.724 56.048 -0.098 0.000 1.157 122 H CB 1.104 30.792 29.762 -0.125 0.000 1.851 122 H HN 0.758 nan 8.280 nan 0.000 0.566 123 Q N 0.245 120.030 119.800 -0.025 0.000 2.212 123 Q HA 0.518 4.858 4.340 0.001 0.000 0.238 123 Q C -2.736 173.113 176.000 -0.252 0.000 0.955 123 Q CA -1.994 53.748 55.803 -0.102 0.000 0.906 123 Q CB 1.075 29.758 28.738 -0.091 0.000 1.215 123 Q HN 0.301 nan 8.270 nan 0.000 0.478 124 P HA 0.027 nan 4.420 nan 0.000 0.268 124 P C -1.097 176.093 177.300 -0.184 0.000 1.208 124 P CA 0.200 63.206 63.100 -0.157 0.000 0.777 124 P CB 0.423 32.057 31.700 -0.110 0.000 0.875 125 L N 1.448 122.578 121.223 -0.155 0.000 2.346 125 L HA 0.859 5.199 4.340 0.001 0.000 0.274 125 L C 0.829 177.653 176.870 -0.077 0.000 1.007 125 L CA -0.191 54.574 54.840 -0.126 0.000 0.818 125 L CB 2.103 44.088 42.059 -0.123 0.000 1.284 125 L HN 0.552 nan 8.230 nan 0.000 0.424 126 G N 0.470 109.233 108.800 -0.062 0.000 2.650 126 G HA2 0.730 4.691 3.960 0.001 0.000 0.310 126 G HA3 0.730 4.691 3.960 0.001 0.000 0.310 126 G C -1.503 173.375 174.900 -0.036 0.000 1.270 126 G CA -0.084 44.989 45.100 -0.045 0.000 0.810 126 G HN 0.852 nan 8.290 nan 0.000 0.493 127 G N -1.800 106.982 108.800 -0.029 0.000 2.698 127 G HA2 0.844 4.804 3.960 0.001 0.000 0.293 127 G HA3 0.844 4.804 3.960 0.001 0.000 0.293 127 G C -1.329 173.559 174.900 -0.020 0.000 1.437 127 G CA 0.448 45.534 45.100 -0.023 0.000 0.852 127 G HN 1.838 nan 8.290 nan 0.000 0.499 128 A N 0.186 122.995 122.820 -0.018 0.000 2.488 128 A HA 0.853 5.173 4.320 0.001 0.000 0.298 128 A C -0.956 176.621 177.584 -0.013 0.000 1.044 128 A CA -0.522 51.506 52.037 -0.015 0.000 0.693 128 A CB 2.382 21.373 19.000 -0.016 0.000 1.272 128 A HN 0.804 nan 8.150 nan 0.000 0.402 129 Q N 0.552 120.345 119.800 -0.011 0.000 2.421 129 Q HA 0.715 5.056 4.340 0.001 0.000 0.280 129 Q C 0.188 176.183 176.000 -0.008 0.000 1.085 129 Q CA 0.824 56.621 55.803 -0.009 0.000 0.807 129 Q CB 2.149 30.882 28.738 -0.008 0.000 1.405 129 Q HN 2.564 nan 8.270 nan 0.000 0.419 130 G N 1.423 110.219 108.800 -0.007 0.000 2.445 130 G HA2 -0.174 3.787 3.960 0.001 0.000 0.212 130 G HA3 -0.174 3.787 3.960 0.001 0.000 0.212 130 G C -1.080 173.816 174.900 -0.006 0.000 1.217 130 G CA -0.506 44.590 45.100 -0.007 0.000 1.002 130 G HN 0.645 nan 8.290 nan 0.000 0.574 131 Q N 0.286 120.083 119.800 -0.006 0.000 2.421 131 Q HA 0.458 4.799 4.340 0.001 0.000 0.255 131 Q C 1.833 177.829 176.000 -0.006 0.000 1.013 131 Q CA 0.215 56.014 55.803 -0.006 0.000 0.895 131 Q CB 1.058 29.793 28.738 -0.005 0.000 1.271 131 Q HN 1.262 nan 8.270 nan 0.000 0.460 132 A N 2.257 125.073 122.820 -0.006 0.000 1.917 132 A HA -0.231 4.089 4.320 0.001 0.000 0.219 132 A C 2.071 179.651 177.584 -0.007 0.000 1.182 132 A CA 2.395 54.428 52.037 -0.006 0.000 0.633 132 A CB -0.827 18.170 19.000 -0.006 0.000 0.819 132 A HN 0.843 nan 8.150 nan 0.000 0.448 133 T N -0.099 114.451 114.554 -0.006 0.000 2.720 133 T HA -0.149 4.201 4.350 0.001 0.000 0.268 133 T C 1.737 176.433 174.700 -0.007 0.000 1.037 133 T CA 1.780 63.876 62.100 -0.006 0.000 1.144 133 T CB -0.276 68.589 68.868 -0.005 0.000 0.864 133 T HN 0.717 nan 8.240 nan 0.000 0.444 134 E N 0.406 120.601 120.200 -0.007 0.000 2.107 134 E HA 0.014 4.364 4.350 0.001 0.000 0.191 134 E C 2.169 178.763 176.600 -0.010 0.000 0.982 134 E CA 0.729 57.124 56.400 -0.008 0.000 0.809 134 E CB -0.199 29.497 29.700 -0.008 0.000 0.756 134 E HN 0.468 nan 8.360 nan 0.000 0.459 135 I N 1.400 121.964 120.570 -0.010 0.000 2.286 135 I HA -0.255 3.915 4.170 0.001 0.000 0.248 135 I C 2.639 178.749 176.117 -0.012 0.000 1.115 135 I CA 1.130 62.424 61.300 -0.011 0.000 1.392 135 I CB -0.152 37.841 38.000 -0.011 0.000 1.065 135 I HN 0.139 nan 8.210 nan 0.000 0.418 136 E N 1.341 121.535 120.200 -0.011 0.000 2.072 136 E HA -0.218 4.133 4.350 0.001 0.000 0.191 136 E C 2.314 178.907 176.600 -0.012 0.000 0.985 136 E CA 1.132 57.526 56.400 -0.011 0.000 0.801 136 E CB 0.192 29.887 29.700 -0.009 0.000 0.750 136 E HN 0.294 nan 8.360 nan 0.000 0.452 137 I N 1.450 122.014 120.570 -0.011 0.000 2.163 137 I HA -0.255 3.916 4.170 0.001 0.000 0.243 137 I C 2.586 178.694 176.117 -0.014 0.000 1.085 137 I CA 1.489 62.782 61.300 -0.011 0.000 1.347 137 I CB -1.619 36.375 38.000 -0.010 0.000 1.044 137 I HN 0.189 nan 8.210 nan 0.000 0.408 138 A N 0.768 123.579 122.820 -0.015 0.000 1.902 138 A HA -0.093 4.228 4.320 0.001 0.000 0.217 138 A C 2.590 180.161 177.584 -0.021 0.000 1.181 138 A CA 1.959 53.985 52.037 -0.019 0.000 0.623 138 A CB -0.797 18.192 19.000 -0.019 0.000 0.818 138 A HN 0.422 nan 8.150 nan 0.000 0.443 139 A N -0.001 122.807 122.820 -0.020 0.000 1.883 139 A HA -0.204 4.116 4.320 0.001 0.000 0.217 139 A C 2.122 179.693 177.584 -0.021 0.000 1.186 139 A CA 1.927 53.951 52.037 -0.021 0.000 0.624 139 A CB -0.500 18.489 19.000 -0.018 0.000 0.822 139 A HN 0.540 nan 8.150 nan 0.000 0.444 140 K N -0.928 119.461 120.400 -0.018 0.000 2.097 140 K HA -0.167 4.153 4.320 0.001 0.000 0.206 140 K C 2.390 178.978 176.600 -0.020 0.000 1.049 140 K CA 1.485 57.762 56.287 -0.017 0.000 0.933 140 K CB -0.178 32.314 32.500 -0.013 0.000 0.717 140 K HN 0.520 nan 8.250 nan 0.000 0.442 141 R N 1.323 121.810 120.500 -0.021 0.000 2.070 141 R HA -0.091 4.250 4.340 0.001 0.000 0.232 141 R C 2.291 178.571 176.300 -0.032 0.000 1.138 141 R CA 1.393 57.478 56.100 -0.025 0.000 0.936 141 R CB -0.339 29.947 30.300 -0.024 0.000 0.839 141 R HN 0.168 nan 8.270 nan 0.000 0.429 142 I N 0.792 121.340 120.570 -0.036 0.000 2.286 142 I HA -0.260 3.911 4.170 0.001 0.000 0.248 142 I C 1.884 177.974 176.117 -0.046 0.000 1.115 142 I CA 1.154 62.427 61.300 -0.046 0.000 1.392 142 I CB 0.078 38.049 38.000 -0.048 0.000 1.065 142 I HN 0.327 nan 8.210 nan 0.000 0.418 143 L N -0.029 121.173 121.223 -0.036 0.000 2.093 143 L HA -0.221 4.119 4.340 0.001 0.000 0.208 143 L C 2.439 179.290 176.870 -0.031 0.000 1.085 143 L CA 1.080 55.900 54.840 -0.032 0.000 0.755 143 L CB -0.443 41.602 42.059 -0.025 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 L N -0.559 120.646 121.223 -0.029 0.000 2.093 144 L HA -0.224 4.116 4.340 0.001 0.000 0.208 144 L C 2.467 179.315 176.870 -0.037 0.000 1.085 144 L CA 1.155 55.979 54.840 -0.026 0.000 0.755 144 L CB -0.241 41.806 42.059 -0.021 0.000 0.904 144 L HN 0.293 nan 8.230 nan 0.000 0.435 145 L N -0.947 120.247 121.223 -0.050 0.000 2.093 145 L HA -0.204 4.136 4.340 0.001 0.000 0.208 145 L C 2.793 179.611 176.870 -0.087 0.000 1.085 145 L CA 0.925 55.721 54.840 -0.074 0.000 0.755 145 L CB -0.579 41.430 42.059 -0.084 0.000 0.904 145 L HN 0.270 nan 8.230 nan 0.000 0.435 146 R N 0.527 120.986 120.500 -0.070 0.000 2.105 146 R HA -0.193 4.147 4.340 0.001 0.000 0.239 146 R C 1.660 177.933 176.300 -0.044 0.000 1.135 146 R CA 2.110 58.172 56.100 -0.063 0.000 0.967 146 R CB -0.173 30.098 30.300 -0.049 0.000 0.861 146 R HN 0.357 nan 8.270 nan 0.000 0.442 147 D N -0.139 120.241 120.400 -0.033 0.000 2.097 147 D HA -0.132 4.508 4.640 0.001 0.000 0.197 147 D C 1.814 178.106 176.300 -0.012 0.000 0.984 147 D CA 1.226 55.216 54.000 -0.015 0.000 0.826 147 D CB -0.030 40.764 40.800 -0.011 0.000 0.973 147 D HN 0.146 nan 8.370 nan 0.000 0.460 148 K N 0.259 120.643 120.400 -0.027 0.000 2.063 148 K HA -0.119 4.201 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 0.907 57.181 56.287 -0.021 0.000 0.928 148 K CB -0.110 32.368 32.500 -0.037 0.000 0.713 148 K HN 0.115 nan 8.250 nan 0.000 0.442 149 L N 0.779 121.947 121.223 -0.092 0.000 2.027 149 L HA -0.192 4.148 4.340 0.001 0.000 0.206 149 L C 2.164 179.076 176.870 0.070 0.000 1.074 149 L CA 1.025 55.787 54.840 -0.130 0.000 0.745 149 L CB -0.627 41.245 42.059 -0.311 0.000 0.898 149 L HN 0.238 nan 8.230 nan 0.000 0.433 150 N N 0.449 119.170 118.700 0.035 0.000 2.149 150 N HA -0.180 4.561 4.740 0.001 0.000 0.188 150 N C 1.758 177.311 175.510 0.071 0.000 1.019 150 N CA 1.260 54.349 53.050 0.064 0.000 0.857 150 N CB -0.151 38.357 38.487 0.036 0.000 0.997 150 N HN 0.328 nan 8.380 nan 0.000 0.426 151 K N 0.312 120.745 120.400 0.055 0.000 2.026 151 K HA -0.032 4.289 4.320 0.001 0.000 0.208 151 K C 1.992 178.632 176.600 0.066 0.000 1.048 151 K CA 0.865 57.182 56.287 0.050 0.000 0.929 151 K CB -0.156 32.368 32.500 0.040 0.000 0.713 151 K HN -0.035 nan 8.250 nan 0.000 0.439 152 V N 1.976 121.952 119.914 0.104 0.000 2.343 152 V HA -0.236 3.885 4.120 0.001 0.000 0.247 152 V C 2.266 178.389 176.094 0.049 0.000 1.051 152 V CA 1.492 63.850 62.300 0.097 0.000 1.036 152 V CB -0.394 31.514 31.823 0.142 0.000 0.654 152 V HN 0.315 nan 8.190 nan 0.000 0.451 153 L N -0.095 121.199 121.223 0.117 0.000 2.042 153 L HA -0.227 4.114 4.340 0.001 0.000 0.210 153 L C 2.725 179.608 176.870 0.020 0.000 1.076 153 L CA 1.775 56.654 54.840 0.065 0.000 0.749 153 L CB -0.721 41.429 42.059 0.153 0.000 0.893 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 A N -0.002 122.834 122.820 0.027 0.000 1.883 154 A HA -0.240 4.081 4.320 0.001 0.000 0.217 154 A C 2.065 179.635 177.584 -0.023 0.000 1.186 154 A CA 1.823 53.856 52.037 -0.007 0.000 0.624 154 A CB -0.455 18.548 19.000 0.004 0.000 0.822 154 A HN 0.519 nan 8.150 nan 0.000 0.444 155 E N -0.619 119.578 120.200 -0.005 0.000 2.051 155 E HA -0.174 4.176 4.350 0.001 0.000 0.192 155 E C 2.208 178.793 176.600 -0.024 0.000 0.991 155 E CA 0.962 57.358 56.400 -0.008 0.000 0.799 155 E CB -0.209 29.500 29.700 0.016 0.000 0.748 155 E HN 0.344 nan 8.360 nan 0.000 0.449 156 R N 0.393 120.873 120.500 -0.033 0.000 2.148 156 R HA -0.057 4.283 4.340 0.001 0.000 0.227 156 R C 2.466 178.730 176.300 -0.061 0.000 1.103 156 R CA 1.735 57.803 56.100 -0.052 0.000 0.983 156 R CB -0.776 29.470 30.300 -0.090 0.000 0.874 156 R HN 0.396 nan 8.270 nan 0.000 0.451 157 T N -4.383 110.129 114.554 -0.070 0.000 3.033 157 T HA 0.226 4.576 4.350 0.001 0.000 0.248 157 T C 1.525 176.149 174.700 -0.126 0.000 1.040 157 T CA 0.959 62.996 62.100 -0.104 0.000 1.133 157 T CB 0.475 69.248 68.868 -0.158 0.000 0.895 157 T HN 0.327 nan 8.240 nan 0.000 0.465 158 G N 0.810 109.545 108.800 -0.110 0.000 2.218 158 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 158 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 158 G C 0.017 174.844 174.900 -0.122 0.000 0.994 158 G CA -0.228 44.812 45.100 -0.099 0.000 0.637 158 G HN 0.616 nan 8.290 nan 0.000 0.505 159 Q N 1.627 121.318 119.800 -0.181 0.000 2.373 159 Q HA 0.351 4.691 4.340 0.001 0.000 0.255 159 Q C -2.102 173.840 176.000 -0.098 0.000 0.980 159 Q CA -1.121 54.565 55.803 -0.194 0.000 0.882 159 Q CB 1.120 29.658 28.738 -0.332 0.000 1.249 159 Q HN 0.390 nan 8.270 nan 0.000 0.438 160 P HA -0.014 nan 4.420 nan 0.000 0.274 160 P C 0.739 178.031 177.300 -0.014 0.000 1.231 160 P CA -0.379 62.702 63.100 -0.032 0.000 0.790 160 P CB 0.822 32.509 31.700 -0.023 0.000 0.951 161 L N 2.343 123.565 121.223 -0.002 0.000 2.013 161 L HA -0.223 4.117 4.340 0.001 0.000 0.212 161 L C 2.348 179.229 176.870 0.018 0.000 1.073 161 L CA 2.147 56.994 54.840 0.011 0.000 0.753 161 L CB -1.474 40.592 42.059 0.012 0.000 0.890 161 L HN 0.362 nan 8.230 nan 0.000 0.432 162 E N -1.139 119.069 120.200 0.014 0.000 2.130 162 E HA -0.199 4.151 4.350 0.001 0.000 0.196 162 E C 2.126 178.744 176.600 0.030 0.000 0.998 162 E CA 1.575 57.985 56.400 0.018 0.000 0.806 162 E CB -0.207 29.500 29.700 0.013 0.000 0.738 162 E HN 0.415 nan 8.360 nan 0.000 0.459 163 V N 0.520 120.452 119.914 0.030 0.000 2.358 163 V HA -0.228 3.893 4.120 0.001 0.000 0.246 163 V C 2.125 178.279 176.094 0.101 0.000 1.047 163 V CA 1.214 63.548 62.300 0.057 0.000 1.035 163 V CB -0.356 31.486 31.823 0.032 0.000 0.658 163 V HN 0.321 nan 8.190 nan 0.000 0.452 164 I N 0.315 120.937 120.570 0.088 0.000 2.179 164 I HA -0.216 3.954 4.170 0.001 0.000 0.242 164 I C 2.539 178.709 176.117 0.088 0.000 1.088 164 I CA 1.632 63.006 61.300 0.123 0.000 1.357 164 I CB -1.317 36.738 38.000 0.092 0.000 1.051 164 I HN 0.485 nan 8.210 nan 0.000 0.409 165 E N 0.274 120.508 120.200 0.057 0.000 2.058 165 E HA -0.261 4.089 4.350 0.001 0.000 0.194 165 E C 2.354 178.976 176.600 0.036 0.000 0.997 165 E CA 1.185 57.607 56.400 0.038 0.000 0.801 165 E CB -0.238 29.477 29.700 0.025 0.000 0.746 165 E HN 0.408 nan 8.360 nan 0.000 0.450 166 R N 0.861 121.386 120.500 0.043 0.000 2.062 166 R HA -0.145 4.195 4.340 0.001 0.000 0.231 166 R C 1.476 177.799 176.300 0.039 0.000 1.136 166 R CA 1.766 57.889 56.100 0.038 0.000 0.948 166 R CB 0.013 30.338 30.300 0.042 0.000 0.845 166 R HN 0.054 nan 8.270 nan 0.000 0.430 167 D N -0.631 119.806 120.400 0.061 0.000 2.310 167 D HA -0.091 4.549 4.640 0.001 0.000 0.212 167 D C 1.352 177.654 176.300 0.003 0.000 0.965 167 D CA 1.517 55.537 54.000 0.035 0.000 0.879 167 D CB 0.098 40.942 40.800 0.074 0.000 0.921 167 D HN 0.436 nan 8.370 nan 0.000 0.510 168 T N -3.122 111.448 114.554 0.027 0.000 3.105 168 T HA 0.055 4.405 4.350 0.001 0.000 0.253 168 T C 1.279 175.990 174.700 0.018 0.000 1.047 168 T CA -0.170 61.945 62.100 0.024 0.000 0.944 168 T CB 0.393 69.289 68.868 0.046 0.000 1.016 168 T HN -0.174 nan 8.240 nan 0.000 0.544 169 D N 2.006 122.412 120.400 0.010 0.000 2.149 169 D HA -0.084 4.556 4.640 0.001 0.000 0.198 169 D C 0.925 177.223 176.300 -0.004 0.000 0.990 169 D CA 1.069 55.069 54.000 -0.000 0.000 0.839 169 D CB 0.295 41.097 40.800 0.004 0.000 0.948 169 D HN 0.480 nan 8.370 nan 0.000 0.460 170 R N -0.176 120.327 120.500 0.005 0.000 2.867 170 R HA 0.304 4.644 4.340 0.001 0.000 0.268 170 R C -1.100 175.209 176.300 0.016 0.000 1.014 170 R CA -0.936 55.172 56.100 0.013 0.000 0.946 170 R CB 0.676 30.988 30.300 0.020 0.000 1.208 170 R HN -0.084 nan 8.270 nan 0.000 0.477 171 D N 1.773 122.191 120.400 0.031 0.000 2.570 171 D HA -0.069 4.571 4.640 0.001 0.000 0.243 171 D C -0.291 175.921 176.300 -0.147 0.000 1.171 171 D CA 0.986 54.942 54.000 -0.073 0.000 0.879 171 D CB 0.111 40.900 40.800 -0.019 0.000 1.143 171 D HN 0.371 nan 8.370 nan 0.000 0.511 172 N N 3.034 121.565 118.700 -0.282 0.000 2.626 172 N HA 0.179 4.920 4.740 0.001 0.000 0.242 172 N C -0.993 174.326 175.510 -0.319 0.000 1.005 172 N CA -0.595 52.329 53.050 -0.209 0.000 0.905 172 N CB 0.350 38.731 38.487 -0.175 0.000 1.128 172 N HN 0.064 nan 8.380 nan 0.000 0.512 173 F N 2.299 122.210 119.950 -0.066 0.000 2.412 173 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 173 F C 0.631 176.386 175.800 -0.074 0.000 1.102 173 F CA -0.143 57.818 58.000 -0.065 0.000 1.196 173 F CB 1.095 40.069 39.000 -0.043 0.000 1.144 173 F HN 0.142 nan 8.300 nan 0.000 0.541 174 K N 1.545 121.992 120.400 0.078 0.000 2.422 174 K HA 0.464 4.784 4.320 0.001 0.000 0.251 174 K C -0.551 176.075 176.600 0.044 0.000 0.933 174 K CA -0.922 55.377 56.287 0.020 0.000 0.798 174 K CB 2.150 34.612 32.500 -0.063 0.000 1.238 174 K HN 0.684 nan 8.250 nan 0.000 0.428 175 S N 0.539 116.259 115.700 0.033 0.000 2.634 175 S HA 0.277 4.748 4.470 0.001 0.000 0.261 175 S C 1.239 175.856 174.600 0.028 0.000 1.271 175 S CA -0.139 58.080 58.200 0.031 0.000 0.985 175 S CB 1.327 64.541 63.200 0.024 0.000 0.968 175 S HN 0.696 nan 8.310 nan 0.000 0.568 176 A N 0.523 123.360 122.820 0.028 0.000 1.933 176 A HA -0.032 4.288 4.320 0.001 0.000 0.218 176 A C 1.971 179.574 177.584 0.031 0.000 1.175 176 A CA 1.656 53.711 52.037 0.030 0.000 0.628 176 A CB -1.169 17.849 19.000 0.030 0.000 0.814 176 A HN 0.872 nan 8.150 nan 0.000 0.444 177 E N 0.445 120.661 120.200 0.028 0.000 2.077 177 E HA -0.164 4.187 4.350 0.001 0.000 0.193 177 E C 1.883 178.504 176.600 0.036 0.000 0.989 177 E CA 1.618 58.035 56.400 0.029 0.000 0.800 177 E CB -0.313 29.402 29.700 0.024 0.000 0.746 177 E HN 0.769 nan 8.360 nan 0.000 0.452 178 E N 0.298 120.518 120.200 0.033 0.000 2.150 178 E HA -0.098 4.253 4.350 0.001 0.000 0.193 178 E C 2.021 178.657 176.600 0.059 0.000 0.985 178 E CA 0.834 57.257 56.400 0.038 0.000 0.814 178 E CB -0.136 29.572 29.700 0.013 0.000 0.752 178 E HN 0.274 nan 8.360 nan 0.000 0.466 179 A N 1.268 124.116 122.820 0.046 0.000 1.930 179 A HA -0.150 4.170 4.320 0.001 0.000 0.217 179 A C 2.152 179.789 177.584 0.089 0.000 1.175 179 A CA 0.881 52.957 52.037 0.065 0.000 0.627 179 A CB -0.433 18.590 19.000 0.040 0.000 0.815 179 A HN 0.210 nan 8.150 nan 0.000 0.443 180 L N 0.316 121.574 121.223 0.059 0.000 2.017 180 L HA -0.144 4.196 4.340 0.001 0.000 0.208 180 L C 2.237 179.139 176.870 0.053 0.000 1.073 180 L CA 2.377 57.242 54.840 0.042 0.000 0.745 180 L CB -0.651 41.425 42.059 0.028 0.000 0.894 180 L HN 0.443 nan 8.230 nan 0.000 0.432 181 E N -1.298 118.945 120.200 0.071 0.000 2.153 181 E HA -0.276 4.074 4.350 0.001 0.000 0.194 181 E C 2.099 178.765 176.600 0.110 0.000 0.988 181 E CA 1.356 57.801 56.400 0.075 0.000 0.811 181 E CB -0.580 29.169 29.700 0.081 0.000 0.746 181 E HN 0.597 nan 8.360 nan 0.000 0.466 182 Y N 0.693 120.989 120.300 -0.006 0.000 2.457 182 Y HA 0.076 4.626 4.550 0.001 0.000 0.292 182 Y C 1.597 177.489 175.900 -0.014 0.000 1.125 182 Y CA 1.304 59.400 58.100 -0.007 0.000 1.254 182 Y CB 0.327 38.784 38.460 -0.005 0.000 1.012 182 Y HN 0.196 nan 8.280 nan 0.000 0.555 183 G N -0.699 108.126 108.800 0.041 0.000 2.144 183 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 183 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 183 G C 0.914 175.817 174.900 0.005 0.000 0.988 183 G CA 0.350 45.434 45.100 -0.028 0.000 0.659 183 G HN 0.387 nan 8.290 nan 0.000 0.522 184 L N 0.114 121.384 121.223 0.078 0.000 2.179 184 L HA 0.354 4.694 4.340 0.001 0.000 0.208 184 L C 1.753 178.626 176.870 0.005 0.000 1.096 184 L CA 1.498 56.374 54.840 0.059 0.000 0.779 184 L CB -0.181 41.939 42.059 0.101 0.000 0.922 184 L HN 0.635 nan 8.230 nan 0.000 0.443 185 I N -5.781 114.788 120.570 -0.002 0.000 3.108 185 I HA 0.360 4.530 4.170 0.001 0.000 0.312 185 I C -0.339 175.736 176.117 -0.070 0.000 1.095 185 I CA -0.785 60.489 61.300 -0.044 0.000 1.000 185 I CB 1.902 39.890 38.000 -0.020 0.000 1.229 185 I HN -0.207 nan 8.210 nan 0.000 0.454 186 D N 0.744 121.059 120.400 -0.141 0.000 2.423 186 D HA 0.160 4.800 4.640 0.001 0.000 0.212 186 D C 0.017 176.250 176.300 -0.112 0.000 1.060 186 D CA 0.698 54.615 54.000 -0.139 0.000 0.872 186 D CB 1.125 41.805 40.800 -0.200 0.000 1.012 186 D HN 0.482 nan 8.370 nan 0.000 0.503 187 K N 0.611 120.939 120.400 -0.120 0.000 2.562 187 K HA 0.407 4.727 4.320 0.001 0.000 0.267 187 K C -1.785 174.874 176.600 0.099 0.000 0.938 187 K CA -0.540 55.748 56.287 0.003 0.000 0.840 187 K CB 2.219 34.749 32.500 0.051 0.000 1.390 187 K HN -0.213 nan 8.250 nan 0.000 0.428 188 I N 4.999 125.628 120.570 0.098 0.000 2.321 188 I HA 0.249 4.419 4.170 0.001 0.000 0.291 188 I C -0.116 176.061 176.117 0.100 0.000 0.998 188 I CA -0.920 60.438 61.300 0.096 0.000 1.227 188 I CB 1.183 39.215 38.000 0.054 0.000 1.368 188 I HN 0.419 nan 8.210 nan 0.000 0.466 189 L N 6.532 127.811 121.223 0.094 0.000 2.410 189 L HA 0.200 4.540 4.340 0.001 0.000 0.273 189 L C 1.166 178.043 176.870 0.011 0.000 1.152 189 L CA 0.151 55.010 54.840 0.033 0.000 0.855 189 L CB 0.784 42.822 42.059 -0.035 0.000 1.129 189 L HN 0.784 nan 8.230 nan 0.000 0.463 190 T N -1.530 113.027 114.554 0.005 0.000 3.447 190 T HA 0.449 4.799 4.350 0.001 0.000 0.218 190 T C 0.445 175.140 174.700 -0.008 0.000 0.972 190 T CA 0.463 62.564 62.100 0.001 0.000 1.264 190 T CB 0.241 69.115 68.868 0.009 0.000 1.284 190 T HN 0.734 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.067 119.070 -0.005 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496