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_K 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 54.004 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 3.446 123.947 120.570 -0.116 0.000 2.286 19 I HA -0.128 4.042 4.170 0.001 0.000 0.248 19 I C 1.092 177.073 176.117 -0.226 0.000 1.115 19 I CA 1.680 62.847 61.300 -0.220 0.000 1.392 19 I CB -0.294 37.481 38.000 -0.376 0.000 1.065 19 I HN 0.578 nan 8.210 nan 0.000 0.418 20 Y N -0.540 119.766 120.300 0.010 0.000 2.263 20 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 20 Y C 2.966 178.864 175.900 -0.002 0.000 1.130 20 Y CA 1.521 59.624 58.100 0.006 0.000 1.179 20 Y CB -1.263 37.201 38.460 0.007 0.000 0.998 20 Y HN 0.176 nan 8.280 nan 0.000 0.532 21 S N -0.072 115.710 115.700 0.135 0.000 2.419 21 S HA -0.223 4.247 4.470 0.001 0.000 0.233 21 S C 2.248 176.877 174.600 0.049 0.000 1.016 21 S CA 1.350 59.595 58.200 0.075 0.000 0.974 21 S CB -0.175 63.054 63.200 0.048 0.000 0.786 21 S HN 0.339 nan 8.310 nan 0.000 0.492 22 R N 1.097 121.613 120.500 0.027 0.000 2.090 22 R HA 0.190 4.530 4.340 0.001 0.000 0.228 22 R C 2.105 178.414 176.300 0.015 0.000 1.110 22 R CA 1.410 57.517 56.100 0.011 0.000 0.973 22 R CB -0.852 29.440 30.300 -0.014 0.000 0.869 22 R HN 0.481 nan 8.270 nan 0.000 0.440 23 L N 0.039 121.273 121.223 0.019 0.000 2.093 23 L HA -0.108 4.232 4.340 0.001 0.000 0.208 23 L C 2.130 179.003 176.870 0.004 0.000 1.085 23 L CA 0.665 55.509 54.840 0.005 0.000 0.755 23 L CB -0.530 41.542 42.059 0.020 0.000 0.904 23 L HN 0.220 nan 8.230 nan 0.000 0.435 24 L N 0.173 121.421 121.223 0.040 0.000 2.131 24 L HA -0.169 4.171 4.340 0.001 0.000 0.210 24 L C 2.337 179.250 176.870 0.072 0.000 1.092 24 L CA 1.697 56.572 54.840 0.058 0.000 0.759 24 L CB -0.428 41.679 42.059 0.081 0.000 0.903 24 L HN -0.009 nan 8.230 nan 0.000 0.435 25 K N -0.157 120.280 120.400 0.061 0.000 2.280 25 K HA -0.079 4.241 4.320 0.001 0.000 0.202 25 K C 1.029 177.647 176.600 0.030 0.000 1.047 25 K CA 1.124 57.446 56.287 0.058 0.000 0.942 25 K CB -0.209 32.317 32.500 0.043 0.000 0.739 25 K HN 0.389 nan 8.250 nan 0.000 0.457 26 D N 0.113 120.520 120.400 0.012 0.000 2.525 26 D HA 0.121 4.761 4.640 0.001 0.000 0.229 26 D C -0.708 175.579 176.300 -0.021 0.000 1.202 26 D CA -0.012 53.985 54.000 -0.005 0.000 0.828 26 D CB 0.345 41.140 40.800 -0.008 0.000 1.008 26 D HN 0.067 nan 8.370 nan 0.000 0.493 27 R N 0.284 120.777 120.500 -0.012 0.000 3.423 27 R HA -0.156 4.184 4.340 0.001 0.000 0.271 27 R C -0.363 175.895 176.300 -0.070 0.000 1.093 27 R CA 0.573 56.659 56.100 -0.023 0.000 0.730 27 R CB -2.042 28.244 30.300 -0.024 0.000 1.190 27 R HN 0.313 nan 8.270 nan 0.000 0.437 28 I N 1.317 121.823 120.570 -0.107 0.000 2.418 28 I HA 0.404 4.575 4.170 0.001 0.000 0.287 28 I C 0.374 176.388 176.117 -0.171 0.000 1.008 28 I CA -0.826 60.321 61.300 -0.254 0.000 1.104 28 I CB 1.678 39.425 38.000 -0.422 0.000 1.264 28 I HN 0.036 nan 8.210 nan 0.000 0.438 29 I N 6.181 126.660 120.570 -0.151 0.000 2.412 29 I HA 0.378 4.549 4.170 0.001 0.000 0.296 29 I C -0.191 175.900 176.117 -0.043 0.000 0.987 29 I CA -0.603 60.663 61.300 -0.056 0.000 1.180 29 I CB 1.711 39.706 38.000 -0.009 0.000 1.340 29 I HN 0.402 nan 8.210 nan 0.000 0.455 30 M N 6.906 126.505 119.600 -0.002 0.000 2.066 30 M HA 0.283 4.764 4.480 0.001 0.000 0.340 30 M C -1.028 175.270 176.300 -0.002 0.000 1.053 30 M CA -0.847 54.479 55.300 0.044 0.000 0.983 30 M CB 1.218 33.860 32.600 0.070 0.000 1.520 30 M HN 0.318 nan 8.290 nan 0.000 0.428 31 L N 5.058 126.311 121.223 0.050 0.000 2.360 31 L HA 0.559 4.899 4.340 0.001 0.000 0.265 31 L C 0.400 177.292 176.870 0.037 0.000 1.066 31 L CA 0.307 55.165 54.840 0.031 0.000 0.929 31 L CB 0.475 42.569 42.059 0.058 0.000 1.306 31 L HN 0.759 nan 8.230 nan 0.000 0.434 32 G N 1.971 110.770 108.800 -0.002 0.000 4.547 32 G HA2 0.456 4.416 3.960 0.001 0.000 0.301 32 G HA3 0.456 4.416 3.960 0.001 0.000 0.301 32 G C -0.295 174.605 174.900 0.000 0.000 1.240 32 G CA 0.463 45.572 45.100 0.015 0.000 0.970 32 G HN 0.704 nan 8.290 nan 0.000 0.574 33 S N -1.327 114.373 115.700 -0.001 0.000 2.615 33 S HA 0.786 5.256 4.470 0.001 0.000 0.269 33 S C -0.049 174.557 174.600 0.009 0.000 1.161 33 S CA -0.208 57.992 58.200 -0.000 0.000 0.817 33 S CB 1.310 64.499 63.200 -0.019 0.000 1.131 33 S HN 1.081 nan 8.310 nan 0.000 0.467 34 A N 0.887 123.714 122.820 0.012 0.000 2.507 34 A HA 0.501 4.821 4.320 0.001 0.000 0.235 34 A C 0.184 177.776 177.584 0.014 0.000 1.070 34 A CA -0.294 51.753 52.037 0.016 0.000 0.768 34 A CB -0.606 18.404 19.000 0.016 0.000 1.011 34 A HN 0.788 nan 8.150 nan 0.000 0.502 35 I N 2.500 123.082 120.570 0.019 0.000 2.301 35 I HA 0.258 4.429 4.170 0.001 0.000 0.292 35 I C -0.430 175.695 176.117 0.013 0.000 1.046 35 I CA -0.332 60.980 61.300 0.019 0.000 1.282 35 I CB 0.583 38.601 38.000 0.031 0.000 1.409 35 I HN 0.808 nan 8.210 nan 0.000 0.484 36 D N 3.641 124.046 120.400 0.008 0.000 2.533 36 D HA 0.202 4.842 4.640 0.001 0.000 0.247 36 D C 0.279 176.582 176.300 0.004 0.000 1.056 36 D CA -0.668 53.334 54.000 0.004 0.000 1.054 36 D CB 0.944 41.745 40.800 0.001 0.000 1.400 36 D HN 0.192 nan 8.370 nan 0.000 0.533 37 D N -0.300 120.101 120.400 0.001 0.000 2.172 37 D HA -0.176 4.465 4.640 0.001 0.000 0.196 37 D C 1.350 177.649 176.300 -0.002 0.000 0.999 37 D CA 1.136 55.137 54.000 0.001 0.000 0.856 37 D CB -0.044 40.755 40.800 -0.002 0.000 0.934 37 D HN 0.337 nan 8.370 nan 0.000 0.453 38 N N 0.109 118.806 118.700 -0.005 0.000 2.039 38 N HA -0.110 4.630 4.740 0.001 0.000 0.193 38 N C 2.097 177.601 175.510 -0.010 0.000 1.044 38 N CA 0.678 53.723 53.050 -0.009 0.000 0.847 38 N CB -0.548 37.932 38.487 -0.012 0.000 1.030 38 N HN 0.073 nan 8.380 nan 0.000 0.422 39 V N 1.950 121.858 119.914 -0.010 0.000 2.287 39 V HA -0.259 3.861 4.120 0.001 0.000 0.248 39 V C 2.482 178.576 176.094 -0.000 0.000 1.053 39 V CA 1.977 64.270 62.300 -0.011 0.000 1.027 39 V CB -1.090 30.729 31.823 -0.007 0.000 0.646 39 V HN 0.323 nan 8.190 nan 0.000 0.447 40 A N 0.512 123.338 122.820 0.009 0.000 1.883 40 A HA -0.268 4.053 4.320 0.001 0.000 0.217 40 A C 2.062 179.655 177.584 0.014 0.000 1.186 40 A CA 2.245 54.293 52.037 0.020 0.000 0.624 40 A CB -0.748 18.266 19.000 0.023 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 N N -0.148 118.554 118.700 0.004 0.000 2.166 41 N HA -0.115 4.625 4.740 0.001 0.000 0.186 41 N C 2.026 177.534 175.510 -0.003 0.000 1.019 41 N CA 1.466 54.516 53.050 -0.001 0.000 0.856 41 N CB -0.520 37.963 38.487 -0.007 0.000 0.993 41 N HN 0.505 nan 8.380 nan 0.000 0.426 42 S N 0.719 116.415 115.700 -0.008 0.000 2.345 42 S HA -0.001 4.469 4.470 0.001 0.000 0.220 42 S C 1.921 176.519 174.600 -0.003 0.000 1.031 42 S CA 0.512 58.703 58.200 -0.015 0.000 0.996 42 S CB -0.088 63.096 63.200 -0.027 0.000 0.882 42 S HN 0.085 nan 8.310 nan 0.000 0.445 43 I N 1.763 122.336 120.570 0.006 0.000 2.163 43 I HA -0.116 4.055 4.170 0.001 0.000 0.243 43 I C 2.457 178.595 176.117 0.034 0.000 1.085 43 I CA 1.085 62.398 61.300 0.021 0.000 1.347 43 I CB -1.676 36.343 38.000 0.031 0.000 1.044 43 I HN 0.208 nan 8.210 nan 0.000 0.408 44 V N 0.727 120.660 119.914 0.031 0.000 2.287 44 V HA -0.272 3.848 4.120 0.001 0.000 0.248 44 V C 2.658 178.776 176.094 0.039 0.000 1.053 44 V CA 2.090 64.410 62.300 0.033 0.000 1.027 44 V CB -0.715 31.119 31.823 0.019 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.747 114.971 115.700 0.029 0.000 2.356 45 S HA -0.277 4.193 4.470 0.001 0.000 0.223 45 S C 1.983 176.636 174.600 0.088 0.000 1.032 45 S CA 1.658 59.882 58.200 0.039 0.000 1.005 45 S CB -0.332 62.869 63.200 0.001 0.000 0.867 45 S HN 0.670 nan 8.310 nan 0.000 0.449 46 Q N 0.554 120.398 119.800 0.073 0.000 2.084 46 Q HA -0.047 4.293 4.340 0.001 0.000 0.202 46 Q C 2.217 178.317 176.000 0.167 0.000 0.978 46 Q CA 1.106 56.987 55.803 0.129 0.000 0.844 46 Q CB -0.386 28.396 28.738 0.073 0.000 0.898 46 Q HN 0.469 nan 8.270 nan 0.000 0.426 47 L N 0.239 121.526 121.223 0.106 0.000 2.017 47 L HA -0.218 4.122 4.340 0.001 0.000 0.208 47 L C 2.304 179.235 176.870 0.102 0.000 1.073 47 L CA 1.042 55.936 54.840 0.089 0.000 0.745 47 L CB -0.409 41.692 42.059 0.071 0.000 0.894 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 L N -1.535 119.757 121.223 0.115 0.000 2.083 48 L HA -0.236 4.104 4.340 0.001 0.000 0.209 48 L C 2.542 179.495 176.870 0.138 0.000 1.083 48 L CA 1.068 55.979 54.840 0.118 0.000 0.752 48 L CB -0.559 41.557 42.059 0.094 0.000 0.899 48 L HN 0.182 nan 8.230 nan 0.000 0.433 49 F N 1.013 120.974 119.950 0.019 0.000 2.051 49 F HA -0.207 4.321 4.527 0.001 0.000 0.296 49 F C 2.216 178.024 175.800 0.015 0.000 1.122 49 F CA 1.555 59.564 58.000 0.014 0.000 1.201 49 F CB -0.358 38.647 39.000 0.008 0.000 0.978 49 F HN -0.156 nan 8.300 nan 0.000 0.472 50 L N 0.024 121.205 121.223 -0.070 0.000 2.079 50 L HA -0.205 4.135 4.340 0.001 0.000 0.210 50 L C 2.730 179.509 176.870 -0.151 0.000 1.081 50 L CA 1.169 55.902 54.840 -0.177 0.000 0.752 50 L CB -1.261 40.789 42.059 -0.015 0.000 0.896 50 L HN 0.288 nan 8.230 nan 0.000 0.433 51 A N -0.087 122.694 122.820 -0.065 0.000 1.969 51 A HA -0.066 4.254 4.320 0.001 0.000 0.218 51 A C 2.528 180.071 177.584 -0.067 0.000 1.169 51 A CA 1.485 53.497 52.037 -0.040 0.000 0.635 51 A CB -0.487 18.527 19.000 0.023 0.000 0.810 51 A HN 0.390 nan 8.150 nan 0.000 0.445 52 A N -0.158 122.604 122.820 -0.096 0.000 1.897 52 A HA -0.119 4.201 4.320 0.001 0.000 0.215 52 A C 1.919 179.408 177.584 -0.159 0.000 1.181 52 A CA 1.488 53.467 52.037 -0.097 0.000 0.620 52 A CB -0.461 18.496 19.000 -0.073 0.000 0.821 52 A HN 0.592 nan 8.150 nan 0.000 0.443 53 E N -1.024 119.003 120.200 -0.289 0.000 2.110 53 E HA -0.124 4.226 4.350 0.001 0.000 0.193 53 E C -0.261 176.247 176.600 -0.154 0.000 0.988 53 E CA 1.114 57.354 56.400 -0.268 0.000 0.804 53 E CB 0.150 29.604 29.700 -0.410 0.000 0.745 53 E HN 0.485 nan 8.360 nan 0.000 0.458 54 D N -1.500 118.821 120.400 -0.132 0.000 2.318 54 D HA 0.046 4.687 4.640 0.001 0.000 0.233 54 D C -2.376 173.883 176.300 -0.068 0.000 1.348 54 D CA -1.422 52.527 54.000 -0.085 0.000 0.983 54 D CB 1.324 42.079 40.800 -0.074 0.000 1.416 54 D HN -0.162 nan 8.370 nan 0.000 0.558 55 P HA 0.014 nan 4.420 nan 0.000 0.242 55 P C 0.543 177.816 177.300 -0.045 0.000 1.197 55 P CA 0.449 63.519 63.100 -0.050 0.000 0.765 55 P CB 0.878 32.549 31.700 -0.048 0.000 0.936 56 E N 0.395 120.570 120.200 -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 0.352 56.733 56.400 -0.033 0.000 0.869 56 E CB -0.306 29.377 29.700 -0.029 0.000 0.842 56 E HN 0.310 nan 8.360 nan 0.000 0.472 57 K N 2.954 123.337 120.400 -0.028 0.000 2.472 57 K HA -0.010 4.310 4.320 0.001 0.000 0.280 57 K C 0.646 177.236 176.600 -0.016 0.000 1.028 57 K CA 0.153 56.427 56.287 -0.021 0.000 1.045 57 K CB 0.343 32.828 32.500 -0.025 0.000 0.902 57 K HN 0.223 nan 8.250 nan 0.000 0.478 58 E N 3.320 123.517 120.200 -0.004 0.000 2.409 58 E HA 0.149 4.499 4.350 0.001 0.000 0.257 58 E C -0.465 176.137 176.600 0.004 0.000 1.150 58 E CA -0.261 56.142 56.400 0.005 0.000 0.942 58 E CB 0.606 30.320 29.700 0.024 0.000 0.979 58 E HN 0.370 nan 8.360 nan 0.000 0.447 59 I N 1.031 121.608 120.570 0.011 0.000 2.646 59 I HA 0.220 4.390 4.170 0.001 0.000 0.299 59 I C -0.588 175.541 176.117 0.020 0.000 1.036 59 I CA -1.013 60.289 61.300 0.005 0.000 1.074 59 I CB 2.242 40.245 38.000 0.006 0.000 1.258 59 I HN 0.434 nan 8.210 nan 0.000 0.430 60 S N 5.302 120.994 115.700 -0.014 0.000 2.456 60 S HA 0.491 4.961 4.470 0.001 0.000 0.316 60 S C -0.741 173.830 174.600 -0.048 0.000 1.089 60 S CA -0.415 57.789 58.200 0.006 0.000 1.101 60 S CB 1.303 64.492 63.200 -0.018 0.000 0.995 60 S HN 0.347 nan 8.310 nan 0.000 0.468 61 L N 5.641 126.918 121.223 0.090 0.000 2.277 61 L HA 0.483 4.823 4.340 0.001 0.000 0.284 61 L C -1.549 175.493 176.870 0.286 0.000 1.028 61 L CA -0.399 54.505 54.840 0.107 0.000 0.835 61 L CB -0.067 42.055 42.059 0.104 0.000 1.215 61 L HN 0.496 nan 8.230 nan 0.000 0.425 62 Y N 5.868 126.209 120.300 0.068 0.000 2.359 62 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 62 Y C 0.327 176.264 175.900 0.062 0.000 1.058 62 Y CA -0.991 57.149 58.100 0.067 0.000 1.244 62 Y CB 0.634 39.136 38.460 0.071 0.000 1.187 62 Y HN 0.409 nan 8.280 nan 0.000 0.510 63 I N 3.608 124.300 120.570 0.203 0.000 2.406 63 I HA 0.293 4.464 4.170 0.001 0.000 0.290 63 I C -0.242 175.929 176.117 0.089 0.000 0.999 63 I CA -0.659 60.718 61.300 0.128 0.000 1.124 63 I CB 1.712 39.776 38.000 0.108 0.000 1.289 63 I HN 0.475 nan 8.210 nan 0.000 0.441 64 N N 3.855 122.602 118.700 0.079 0.000 2.732 64 N HA 0.202 4.943 4.740 0.001 0.000 0.235 64 N C -1.580 173.961 175.510 0.052 0.000 1.466 64 N CA -0.137 52.949 53.050 0.060 0.000 0.751 64 N CB 1.077 39.602 38.487 0.063 0.000 1.317 64 N HN 0.586 nan 8.380 nan 0.000 0.525 65 S N 1.161 116.889 115.700 0.047 0.000 2.549 65 S HA 0.661 5.131 4.470 0.001 0.000 0.280 65 S C -2.307 172.311 174.600 0.031 0.000 1.109 65 S CA -1.387 56.836 58.200 0.039 0.000 0.905 65 S CB 1.683 64.908 63.200 0.042 0.000 1.081 65 S HN 0.263 nan 8.310 nan 0.000 0.477 66 P HA 0.304 nan 4.420 nan 0.000 0.251 66 P C 0.831 178.136 177.300 0.008 0.000 1.223 66 P CA 0.788 63.900 63.100 0.020 0.000 0.796 66 P CB -0.051 31.668 31.700 0.032 0.000 1.068 67 G N -1.093 107.719 108.800 0.020 0.000 2.428 67 G HA2 0.287 4.247 3.960 0.001 0.000 0.202 67 G HA3 0.287 4.247 3.960 0.001 0.000 0.202 67 G C -0.240 174.679 174.900 0.030 0.000 1.247 67 G CA -0.295 44.820 45.100 0.025 0.000 1.020 67 G HN 0.585 nan 8.290 nan 0.000 0.529 68 G N -1.608 107.211 108.800 0.031 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 0.250 175.157 174.900 0.011 0.000 1.190 68 G CA 0.974 46.088 45.100 0.022 0.000 0.987 68 G HN 2.297 nan 8.290 nan 0.000 0.479 69 S N -0.120 115.582 115.700 0.004 0.000 2.549 69 S HA 0.264 4.735 4.470 0.001 0.000 0.286 69 S C 1.785 176.372 174.600 -0.021 0.000 1.314 69 S CA 0.088 58.283 58.200 -0.008 0.000 1.062 69 S CB 0.028 63.225 63.200 -0.005 0.000 0.865 69 S HN 0.478 nan 8.310 nan 0.000 0.498 70 I N 3.834 124.378 120.570 -0.043 0.000 2.202 70 I HA -0.152 4.018 4.170 0.001 0.000 0.242 70 I C 2.713 178.794 176.117 -0.060 0.000 1.091 70 I CA 1.600 62.852 61.300 -0.079 0.000 1.368 70 I CB -0.825 37.114 38.000 -0.102 0.000 1.058 70 I HN 0.867 nan 8.210 nan 0.000 0.410 71 T N -0.772 113.760 114.554 -0.036 0.000 2.915 71 T HA -0.048 4.302 4.350 0.001 0.000 0.269 71 T C 1.913 176.617 174.700 0.006 0.000 1.071 71 T CA 0.943 63.033 62.100 -0.015 0.000 1.132 71 T CB -0.331 68.530 68.868 -0.012 0.000 0.878 71 T HN 0.335 nan 8.240 nan 0.000 0.479 72 A N 1.735 124.558 122.820 0.006 0.000 1.897 72 A HA 0.356 4.677 4.320 0.001 0.000 0.215 72 A C 2.714 180.325 177.584 0.045 0.000 1.181 72 A CA 1.334 53.384 52.037 0.021 0.000 0.620 72 A CB -1.482 17.527 19.000 0.015 0.000 0.821 72 A HN 0.583 nan 8.150 nan 0.000 0.443 73 G N -0.878 107.947 108.800 0.042 0.000 2.408 73 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 73 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 73 G C 1.458 176.447 174.900 0.149 0.000 1.150 73 G CA 1.192 46.344 45.100 0.087 0.000 0.776 73 G HN 0.323 nan 8.290 nan 0.000 0.542 74 M N 1.160 120.817 119.600 0.096 0.000 2.296 74 M HA 0.122 4.602 4.480 0.001 0.000 0.265 74 M C 2.922 179.339 176.300 0.195 0.000 1.064 74 M CA 0.938 56.340 55.300 0.171 0.000 1.109 74 M CB -1.080 31.563 32.600 0.073 0.000 1.396 74 M HN 0.319 nan 8.290 nan 0.000 0.430 75 A N 0.632 123.522 122.820 0.116 0.000 1.902 75 A HA -0.120 4.200 4.320 0.001 0.000 0.217 75 A C 2.252 179.898 177.584 0.103 0.000 1.181 75 A CA 1.292 53.380 52.037 0.085 0.000 0.623 75 A CB -0.713 18.316 19.000 0.048 0.000 0.818 75 A HN 0.437 nan 8.150 nan 0.000 0.443 76 I N -2.096 118.550 120.570 0.127 0.000 2.202 76 I HA -0.243 3.927 4.170 0.001 0.000 0.242 76 I C 2.488 178.705 176.117 0.167 0.000 1.091 76 I CA 1.789 63.166 61.300 0.129 0.000 1.368 76 I CB -0.519 37.561 38.000 0.134 0.000 1.058 76 I HN 0.531 nan 8.210 nan 0.000 0.410 77 Y N 2.211 122.584 120.300 0.122 0.000 2.097 77 Y HA -0.350 4.200 4.550 0.001 0.000 0.282 77 Y C 2.220 178.190 175.900 0.115 0.000 1.152 77 Y CA 1.987 60.172 58.100 0.142 0.000 1.136 77 Y CB -0.441 38.173 38.460 0.258 0.000 0.975 77 Y HN 0.186 nan 8.280 nan 0.000 0.498 78 D N -0.837 119.635 120.400 0.120 0.000 2.149 78 D HA -0.158 4.482 4.640 0.001 0.000 0.198 78 D C 2.100 178.404 176.300 0.005 0.000 0.990 78 D CA 1.945 55.958 54.000 0.022 0.000 0.839 78 D CB -0.360 40.506 40.800 0.109 0.000 0.948 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 T N 0.276 114.848 114.554 0.030 0.000 2.857 79 T HA -0.032 4.319 4.350 0.001 0.000 0.266 79 T C 2.116 176.850 174.700 0.057 0.000 1.048 79 T CA 0.604 62.741 62.100 0.062 0.000 1.139 79 T CB -0.053 68.843 68.868 0.048 0.000 0.874 79 T HN 0.132 nan 8.240 nan 0.000 0.455 80 M N 0.894 120.485 119.600 -0.015 0.000 2.108 80 M HA -0.137 4.343 4.480 0.001 0.000 0.261 80 M C 2.535 178.783 176.300 -0.088 0.000 1.066 80 M CA 1.364 56.637 55.300 -0.045 0.000 1.107 80 M CB -0.283 32.274 32.600 -0.071 0.000 1.356 80 M HN 0.085 nan 8.290 nan 0.000 0.406 81 Q N -0.662 119.035 119.800 -0.172 0.000 2.083 81 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 81 Q C 1.950 177.924 176.000 -0.043 0.000 0.969 81 Q CA 1.428 57.136 55.803 -0.159 0.000 0.838 81 Q CB -0.711 27.871 28.738 -0.259 0.000 0.900 81 Q HN 0.519 nan 8.270 nan 0.000 0.436 82 F N 2.273 122.165 119.950 -0.097 0.000 2.102 82 F HA -0.092 4.436 4.527 0.001 0.000 0.298 82 F C 1.266 177.040 175.800 -0.043 0.000 1.105 82 F CA 0.424 58.391 58.000 -0.055 0.000 1.239 82 F CB -0.095 38.883 39.000 -0.036 0.000 0.991 82 F HN 0.020 nan 8.300 nan 0.000 0.474 83 I N -0.468 120.131 120.570 0.049 0.000 2.836 83 I HA 0.089 4.259 4.170 0.001 0.000 0.285 83 I C 1.141 177.182 176.117 -0.128 0.000 1.174 83 I CA -0.704 60.571 61.300 -0.041 0.000 1.405 83 I CB 0.818 38.861 38.000 0.071 0.000 1.385 83 I HN -0.068 nan 8.210 nan 0.000 0.594 84 K N 3.556 123.875 120.400 -0.135 0.000 2.025 84 K HA 0.133 4.453 4.320 0.001 0.000 0.207 84 K C -1.672 174.886 176.600 -0.071 0.000 1.049 84 K CA 0.902 57.119 56.287 -0.116 0.000 0.933 84 K CB -1.808 30.629 32.500 -0.106 0.000 0.714 84 K HN 0.584 nan 8.250 nan 0.000 0.438 85 P HA -0.049 nan 4.420 nan 0.000 0.265 85 P C -0.850 176.435 177.300 -0.026 0.000 1.187 85 P CA 0.462 63.543 63.100 -0.032 0.000 0.766 85 P CB 0.427 32.112 31.700 -0.024 0.000 0.820 86 K N 1.458 121.848 120.400 -0.017 0.000 2.276 86 K HA 0.311 4.632 4.320 0.001 0.000 0.283 86 K C -0.593 176.012 176.600 0.008 0.000 1.044 86 K CA -0.606 55.676 56.287 -0.010 0.000 0.944 86 K CB 0.665 33.163 32.500 -0.003 0.000 1.012 86 K HN 0.164 nan 8.250 nan 0.000 0.472 87 V N 3.286 123.206 119.914 0.009 0.000 2.350 87 V HA 0.110 4.230 4.120 0.001 0.000 0.276 87 V C 0.030 176.157 176.094 0.055 0.000 1.028 87 V CA -0.649 61.670 62.300 0.031 0.000 0.860 87 V CB 0.994 32.831 31.823 0.023 0.000 0.990 87 V HN 0.887 nan 8.190 nan 0.000 0.453 88 S N 3.227 118.985 115.700 0.097 0.000 2.578 88 S HA 0.761 5.231 4.470 0.001 0.000 0.283 88 S C -0.010 174.704 174.600 0.190 0.000 1.195 88 S CA -0.554 57.740 58.200 0.157 0.000 1.050 88 S CB 1.660 65.015 63.200 0.257 0.000 1.012 88 S HN 0.876 nan 8.310 nan 0.000 0.511 89 T N -0.427 114.247 114.554 0.201 0.000 2.841 89 T HA 0.725 5.075 4.350 0.001 0.000 0.283 89 T C -0.782 174.081 174.700 0.272 0.000 1.000 89 T CA -0.739 61.486 62.100 0.208 0.000 0.977 89 T CB 0.556 69.498 68.868 0.124 0.000 0.979 89 T HN 0.459 nan 8.240 nan 0.000 0.446 90 I N 2.389 123.110 120.570 0.252 0.000 2.418 90 I HA 0.372 4.542 4.170 0.001 0.000 0.287 90 I C 0.096 176.255 176.117 0.070 0.000 1.008 90 I CA -0.669 60.719 61.300 0.147 0.000 1.104 90 I CB 1.585 39.540 38.000 -0.076 0.000 1.264 90 I HN 0.958 nan 8.210 nan 0.000 0.438 91 C N 8.119 127.456 119.300 0.061 0.000 2.373 91 C HA 0.606 5.066 4.460 0.001 0.000 0.354 91 C C 0.055 175.046 174.990 0.003 0.000 1.249 91 C CA -0.526 58.517 59.018 0.041 0.000 1.784 91 C CB -1.054 26.713 27.740 0.046 0.000 2.408 91 C HN 0.776 nan 8.230 nan 0.000 0.542 92 I N 7.856 128.422 120.570 -0.007 0.000 2.410 92 I HA 0.603 4.773 4.170 0.001 0.000 0.286 92 I C 0.779 176.900 176.117 0.008 0.000 1.009 92 I CA 1.240 62.524 61.300 -0.027 0.000 1.111 92 I CB 0.986 38.942 38.000 -0.073 0.000 1.262 92 I HN 1.031 nan 8.210 nan 0.000 0.443 93 G N 6.995 115.801 108.800 0.010 0.000 3.675 93 G HA2 -0.284 3.676 3.960 0.001 0.000 0.275 93 G HA3 -0.284 3.676 3.960 0.001 0.000 0.275 93 G C -0.376 174.543 174.900 0.032 0.000 1.648 93 G CA 0.426 45.539 45.100 0.021 0.000 1.093 93 G HN 0.752 nan 8.290 nan 0.000 0.617 94 M N 1.074 120.698 119.600 0.040 0.000 2.386 94 M HA 0.854 5.334 4.480 0.001 0.000 0.293 94 M C -0.789 175.537 176.300 0.043 0.000 1.120 94 M CA -0.038 55.292 55.300 0.050 0.000 0.909 94 M CB 2.160 34.798 32.600 0.063 0.000 1.661 94 M HN 2.022 nan 8.290 nan 0.000 0.452 95 A N 3.714 126.555 122.820 0.035 0.000 2.646 95 A HA 0.897 5.217 4.320 0.001 0.000 0.312 95 A C -0.937 176.638 177.584 -0.014 0.000 1.245 95 A CA -0.165 51.886 52.037 0.023 0.000 0.755 95 A CB -0.004 19.015 19.000 0.032 0.000 1.132 95 A HN 1.200 nan 8.150 nan 0.000 0.458 96 A N 1.242 124.040 122.820 -0.036 0.000 2.337 96 A HA 0.902 5.222 4.320 0.001 0.000 0.331 96 A C 0.879 178.375 177.584 -0.147 0.000 1.137 96 A CA 0.380 52.336 52.037 -0.134 0.000 0.807 96 A CB 0.830 19.745 19.000 -0.142 0.000 1.250 96 A HN 2.073 nan 8.150 nan 0.000 0.468 97 S N -0.736 114.783 115.700 -0.302 0.000 4.054 97 S HA -0.303 4.167 4.470 0.001 0.000 0.618 97 S C 1.470 176.066 174.600 -0.006 0.000 2.026 97 S CA 1.987 60.064 58.200 -0.205 0.000 4.205 97 S CB -1.140 62.012 63.200 -0.079 0.000 0.233 97 S HN 1.452 nan 8.310 nan 0.000 0.612 98 M N 2.073 121.694 119.600 0.034 0.000 2.446 98 M HA 0.082 4.563 4.480 0.001 0.000 0.263 98 M C 1.798 178.185 176.300 0.145 0.000 1.066 98 M CA 2.295 57.642 55.300 0.079 0.000 1.087 98 M CB -1.104 31.511 32.600 0.025 0.000 1.406 98 M HN 0.581 nan 8.290 nan 0.000 0.459 99 G N -1.201 107.648 108.800 0.082 0.000 2.403 99 G HA2 -0.051 3.909 3.960 0.001 0.000 0.216 99 G HA3 -0.051 3.909 3.960 0.001 0.000 0.216 99 G C 1.543 176.496 174.900 0.088 0.000 1.154 99 G CA 0.724 45.873 45.100 0.083 0.000 0.784 99 G HN 0.590 nan 8.290 nan 0.000 0.538 100 A N 0.428 123.286 122.820 0.064 0.000 1.898 100 A HA 0.096 4.416 4.320 0.001 0.000 0.216 100 A C 2.136 179.778 177.584 0.098 0.000 1.181 100 A CA 1.433 53.500 52.037 0.051 0.000 0.620 100 A CB -0.549 18.450 19.000 -0.002 0.000 0.819 100 A HN 0.361 nan 8.150 nan 0.000 0.442 101 F N 0.717 120.660 119.950 -0.012 0.000 2.095 101 F HA -0.170 4.358 4.527 0.001 0.000 0.298 101 F C 1.910 177.727 175.800 0.028 0.000 1.104 101 F CA 1.835 59.827 58.000 -0.013 0.000 1.232 101 F CB -0.259 38.715 39.000 -0.044 0.000 0.987 101 F HN 0.143 nan 8.300 nan 0.000 0.475 102 L N -0.561 120.767 121.223 0.175 0.000 2.083 102 L HA -0.197 4.143 4.340 0.001 0.000 0.209 102 L C 2.397 179.294 176.870 0.045 0.000 1.083 102 L CA 0.803 55.717 54.840 0.123 0.000 0.752 102 L CB -0.813 41.353 42.059 0.178 0.000 0.899 102 L HN 0.279 nan 8.230 nan 0.000 0.433 103 L N 0.459 121.708 121.223 0.043 0.000 2.017 103 L HA -0.159 4.181 4.340 0.001 0.000 0.208 103 L C 2.629 179.491 176.870 -0.013 0.000 1.073 103 L CA 2.085 56.944 54.840 0.033 0.000 0.745 103 L CB -0.708 41.375 42.059 0.039 0.000 0.894 103 L HN 0.140 nan 8.230 nan 0.000 0.432 104 A N -0.630 122.154 122.820 -0.060 0.000 2.019 104 A HA -0.031 4.290 4.320 0.001 0.000 0.219 104 A C 2.325 179.831 177.584 -0.129 0.000 1.164 104 A CA 1.442 53.419 52.037 -0.101 0.000 0.644 104 A CB -1.033 17.885 19.000 -0.136 0.000 0.805 104 A HN 0.578 nan 8.150 nan 0.000 0.449 105 A N -0.166 122.565 122.820 -0.148 0.000 2.168 105 A HA 0.397 4.717 4.320 0.001 0.000 0.215 105 A C 1.498 179.080 177.584 -0.004 0.000 1.152 105 A CA 0.722 52.733 52.037 -0.043 0.000 0.716 105 A CB -1.071 17.990 19.000 0.101 0.000 0.794 105 A HN 0.734 nan 8.150 nan 0.000 0.465 106 G N -0.183 108.612 108.800 -0.009 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 -0.041 174.845 174.900 -0.023 0.000 1.248 106 G CA -0.106 44.994 45.100 0.000 0.000 0.844 106 G HN 0.394 nan 8.290 nan 0.000 0.588 107 E N -0.064 120.127 120.200 -0.016 0.000 2.585 107 E HA 0.032 4.382 4.350 0.001 0.000 0.252 107 E C 0.606 177.178 176.600 -0.048 0.000 0.981 107 E CA -0.138 56.246 56.400 -0.026 0.000 0.943 107 E CB 0.454 30.148 29.700 -0.010 0.000 0.923 107 E HN 0.357 nan 8.360 nan 0.000 0.486 108 K N 3.897 124.268 120.400 -0.048 0.000 2.466 108 K HA 0.118 4.438 4.320 0.001 0.000 0.278 108 K C 0.914 177.472 176.600 -0.071 0.000 1.048 108 K CA 1.388 57.639 56.287 -0.060 0.000 1.088 108 K CB -0.320 32.152 32.500 -0.046 0.000 0.884 108 K HN 0.698 nan 8.250 nan 0.000 0.478 109 G N 4.033 112.770 108.800 -0.106 0.000 2.232 109 G HA2 -0.254 3.706 3.960 0.001 0.000 0.226 109 G HA3 -0.254 3.706 3.960 0.001 0.000 0.226 109 G C 0.191 174.969 174.900 -0.203 0.000 0.996 109 G CA 0.317 45.345 45.100 -0.119 0.000 0.626 109 G HN 0.573 nan 8.290 nan 0.000 0.509 110 K N 0.491 120.760 120.400 -0.218 0.000 3.045 110 K HA 0.313 4.634 4.320 0.001 0.000 0.211 110 K C 0.200 176.543 176.600 -0.428 0.000 1.141 110 K CA -0.377 55.725 56.287 -0.308 0.000 1.036 110 K CB 0.684 33.193 32.500 0.015 0.000 0.851 110 K HN 0.218 nan 8.250 nan 0.000 0.462 111 R N 1.018 121.192 120.500 -0.544 0.000 2.288 111 R HA 0.327 4.667 4.340 0.001 0.000 0.326 111 R C -0.997 175.052 176.300 -0.419 0.000 0.959 111 R CA -0.538 55.377 56.100 -0.308 0.000 0.834 111 R CB 0.706 30.916 30.300 -0.151 0.000 1.157 111 R HN 0.039 nan 8.270 nan 0.000 0.470 112 Y N 0.636 120.947 120.300 0.019 0.000 2.650 112 Y HA 0.825 5.376 4.550 0.000 0.000 0.331 112 Y C 0.221 176.120 175.900 -0.003 0.000 1.082 112 Y CA -1.222 56.882 58.100 0.006 0.000 1.171 112 Y CB 1.781 40.240 38.460 -0.001 0.000 1.326 112 Y HN 0.560 nan 8.280 nan 0.000 0.513 113 A N 0.673 123.599 122.820 0.176 0.000 2.589 113 A HA 0.674 4.994 4.320 0.001 0.000 0.296 113 A C -1.733 175.884 177.584 0.055 0.000 1.062 113 A CA -0.797 51.289 52.037 0.081 0.000 0.686 113 A CB 0.923 19.958 19.000 0.058 0.000 1.282 113 A HN 0.693 nan 8.150 nan 0.000 0.404 114 L N 1.584 122.817 121.223 0.016 0.000 2.439 114 L HA 0.314 4.654 4.340 0.001 0.000 0.261 114 L C -1.398 175.478 176.870 0.011 0.000 1.153 114 L CA -1.909 52.932 54.840 0.000 0.000 0.808 114 L CB 0.889 42.934 42.059 -0.025 0.000 1.126 114 L HN 0.519 nan 8.230 nan 0.000 0.460 115 P HA -0.200 nan 4.420 nan 0.000 0.219 115 P C 0.171 177.477 177.300 0.010 0.000 1.158 115 P CA 1.668 64.774 63.100 0.010 0.000 0.895 115 P CB 0.087 31.790 31.700 0.005 0.000 0.792 116 N N -1.963 116.741 118.700 0.006 0.000 2.273 116 N HA 0.118 4.859 4.740 0.001 0.000 0.231 116 N C -0.301 175.216 175.510 0.011 0.000 1.134 116 N CA -0.057 52.996 53.050 0.007 0.000 0.856 116 N CB 0.029 38.516 38.487 0.001 0.000 1.068 116 N HN -0.001 nan 8.380 nan 0.000 0.510 117 S N 0.638 116.347 115.700 0.015 0.000 2.589 117 S HA 0.083 4.554 4.470 0.001 0.000 0.265 117 S C 0.224 174.843 174.600 0.033 0.000 1.342 117 S CA -0.146 58.067 58.200 0.022 0.000 1.005 117 S CB 1.074 64.288 63.200 0.023 0.000 0.909 117 S HN 0.294 nan 8.310 nan 0.000 0.555 118 E N 0.581 120.808 120.200 0.046 0.000 2.248 118 E HA 0.557 4.907 4.350 0.001 0.000 0.267 118 E C -1.864 174.777 176.600 0.068 0.000 0.877 118 E CA -0.586 55.858 56.400 0.072 0.000 0.759 118 E CB 1.295 31.055 29.700 0.101 0.000 1.182 118 E HN 0.322 nan 8.360 nan 0.000 0.418 119 V N 5.205 125.152 119.914 0.055 0.000 2.531 119 V HA 0.453 4.574 4.120 0.001 0.000 0.301 119 V C -0.405 175.653 176.094 -0.059 0.000 1.034 119 V CA -0.754 61.548 62.300 0.003 0.000 0.865 119 V CB 1.683 33.505 31.823 -0.002 0.000 0.995 119 V HN 0.731 nan 8.190 nan 0.000 0.424 120 M N 7.588 127.093 119.600 -0.159 0.000 2.259 120 M HA 0.651 5.132 4.480 0.001 0.000 0.304 120 M C -1.373 174.709 176.300 -0.364 0.000 1.019 120 M CA -0.554 54.513 55.300 -0.389 0.000 0.922 120 M CB 1.735 33.874 32.600 -0.768 0.000 1.600 120 M HN 0.773 nan 8.290 nan 0.000 0.433 121 I N 2.949 123.328 120.570 -0.317 0.000 2.530 121 I HA 0.759 4.929 4.170 0.001 0.000 0.297 121 I C -0.838 175.199 176.117 -0.133 0.000 1.011 121 I CA -0.484 60.699 61.300 -0.195 0.000 1.107 121 I CB 2.191 40.142 38.000 -0.081 0.000 1.285 121 I HN 0.934 nan 8.210 nan 0.000 0.436 122 H N 2.457 121.462 119.070 -0.109 0.000 2.883 122 H HA 0.428 4.984 4.556 0.000 0.000 0.277 122 H C -1.735 173.552 175.328 -0.068 0.000 1.451 122 H CA -1.263 54.725 56.048 -0.100 0.000 1.157 122 H CB 1.117 30.802 29.762 -0.128 0.000 1.851 122 H HN 0.760 nan 8.280 nan 0.000 0.566 123 Q N 0.269 120.037 119.800 -0.053 0.000 2.221 123 Q HA 0.522 4.862 4.340 0.001 0.000 0.242 123 Q C -2.741 173.089 176.000 -0.282 0.000 0.940 123 Q CA -2.004 53.725 55.803 -0.123 0.000 0.896 123 Q CB 1.190 29.867 28.738 -0.102 0.000 1.226 123 Q HN 0.303 nan 8.270 nan 0.000 0.463 124 P HA 0.007 nan 4.420 nan 0.000 0.268 124 P C -1.095 176.088 177.300 -0.195 0.000 1.208 124 P CA 0.234 63.233 63.100 -0.168 0.000 0.777 124 P CB 0.410 32.040 31.700 -0.116 0.000 0.875 125 L N 1.252 122.380 121.223 -0.159 0.000 2.362 125 L HA 0.853 5.194 4.340 0.001 0.000 0.271 125 L C 0.786 177.609 176.870 -0.077 0.000 1.002 125 L CA -0.199 54.564 54.840 -0.127 0.000 0.818 125 L CB 2.162 44.149 42.059 -0.121 0.000 1.298 125 L HN 0.557 nan 8.230 nan 0.000 0.420 126 G N 0.536 109.298 108.800 -0.062 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 -1.500 173.379 174.900 -0.036 0.000 1.270 126 G CA -0.080 44.993 45.100 -0.045 0.000 0.810 126 G HN 0.852 nan 8.290 nan 0.000 0.493 127 G N -1.799 106.983 108.800 -0.029 0.000 2.698 127 G HA2 0.841 4.802 3.960 0.001 0.000 0.293 127 G HA3 0.841 4.802 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 0.465 45.551 45.100 -0.023 0.000 0.852 127 G HN 1.837 nan 8.290 nan 0.000 0.499 128 A N 0.170 122.979 122.820 -0.018 0.000 2.488 128 A HA 0.862 5.182 4.320 0.001 0.000 0.298 128 A C -0.952 176.624 177.584 -0.013 0.000 1.044 128 A CA -0.534 51.494 52.037 -0.015 0.000 0.693 128 A CB 2.400 21.390 19.000 -0.016 0.000 1.272 128 A HN 0.808 nan 8.150 nan 0.000 0.402 129 Q N 0.488 120.281 119.800 -0.011 0.000 2.389 129 Q HA 0.707 5.048 4.340 0.001 0.000 0.277 129 Q C 0.164 176.159 176.000 -0.008 0.000 1.082 129 Q CA 0.818 56.615 55.803 -0.009 0.000 0.810 129 Q CB 2.153 30.886 28.738 -0.008 0.000 1.374 129 Q HN 2.556 nan 8.270 nan 0.000 0.422 130 G N 1.466 110.262 108.800 -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 -0.006 0.000 1.202 130 G CA -0.526 44.570 45.100 -0.007 0.000 1.061 130 G HN 0.638 nan 8.290 nan 0.000 0.563 131 Q N 0.334 120.130 119.800 -0.006 0.000 2.421 131 Q HA 0.470 4.811 4.340 0.001 0.000 0.255 131 Q C 1.815 177.811 176.000 -0.006 0.000 1.013 131 Q CA 0.191 55.991 55.803 -0.006 0.000 0.895 131 Q CB 1.136 29.871 28.738 -0.005 0.000 1.271 131 Q HN 1.256 nan 8.270 nan 0.000 0.460 132 A N 2.310 125.126 122.820 -0.006 0.000 1.927 132 A HA -0.241 4.079 4.320 0.001 0.000 0.220 132 A C 2.071 179.651 177.584 -0.007 0.000 1.185 132 A CA 2.447 54.480 52.037 -0.007 0.000 0.639 132 A CB -0.883 18.114 19.000 -0.006 0.000 0.820 132 A HN 0.847 nan 8.150 nan 0.000 0.451 133 T N -0.125 114.425 114.554 -0.006 0.000 2.759 133 T HA -0.153 4.198 4.350 0.001 0.000 0.269 133 T C 1.724 176.420 174.700 -0.007 0.000 1.042 133 T CA 1.799 63.895 62.100 -0.006 0.000 1.140 133 T CB -0.280 68.585 68.868 -0.006 0.000 0.864 133 T HN 0.723 nan 8.240 nan 0.000 0.455 134 E N 0.348 120.544 120.200 -0.008 0.000 2.107 134 E HA 0.036 4.387 4.350 0.001 0.000 0.191 134 E C 2.159 178.753 176.600 -0.010 0.000 0.982 134 E CA 0.664 57.059 56.400 -0.008 0.000 0.809 134 E CB -0.170 29.525 29.700 -0.008 0.000 0.756 134 E HN 0.467 nan 8.360 nan 0.000 0.459 135 I N 1.422 121.986 120.570 -0.010 0.000 2.286 135 I HA -0.252 3.918 4.170 0.001 0.000 0.248 135 I C 2.642 178.751 176.117 -0.012 0.000 1.115 135 I CA 1.134 62.427 61.300 -0.012 0.000 1.392 135 I CB -0.142 37.851 38.000 -0.011 0.000 1.065 135 I HN 0.137 nan 8.210 nan 0.000 0.418 136 E N 1.359 121.552 120.200 -0.011 0.000 2.072 136 E HA -0.217 4.133 4.350 0.001 0.000 0.191 136 E C 2.319 178.911 176.600 -0.012 0.000 0.985 136 E CA 1.134 57.527 56.400 -0.011 0.000 0.801 136 E CB 0.193 29.887 29.700 -0.009 0.000 0.750 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 I N 1.520 122.083 120.570 -0.011 0.000 2.127 137 I HA -0.262 3.908 4.170 0.001 0.000 0.241 137 I C 2.601 178.709 176.117 -0.014 0.000 1.075 137 I CA 1.507 62.800 61.300 -0.012 0.000 1.334 137 I CB -1.657 36.337 38.000 -0.011 0.000 1.040 137 I HN 0.194 nan 8.210 nan 0.000 0.405 138 A N 0.818 123.628 122.820 -0.016 0.000 1.877 138 A HA -0.128 4.192 4.320 0.001 0.000 0.216 138 A C 2.598 180.169 177.584 -0.022 0.000 1.186 138 A CA 2.157 54.182 52.037 -0.019 0.000 0.620 138 A CB -0.883 18.106 19.000 -0.019 0.000 0.822 138 A HN 0.429 nan 8.150 nan 0.000 0.443 139 A N -0.041 122.767 122.820 -0.020 0.000 1.865 139 A HA -0.225 4.096 4.320 0.001 0.000 0.217 139 A C 2.122 179.692 177.584 -0.022 0.000 1.191 139 A CA 1.998 54.022 52.037 -0.022 0.000 0.623 139 A CB -0.549 18.440 19.000 -0.018 0.000 0.826 139 A HN 0.549 nan 8.150 nan 0.000 0.444 140 K N -0.951 119.438 120.400 -0.018 0.000 2.103 140 K HA -0.186 4.134 4.320 0.001 0.000 0.207 140 K C 2.395 178.982 176.600 -0.021 0.000 1.048 140 K CA 1.554 57.831 56.287 -0.017 0.000 0.930 140 K CB -0.192 32.300 32.500 -0.014 0.000 0.716 140 K HN 0.529 nan 8.250 nan 0.000 0.444 141 R N 1.312 121.798 120.500 -0.022 0.000 2.070 141 R HA -0.091 4.249 4.340 0.001 0.000 0.232 141 R C 2.300 178.580 176.300 -0.034 0.000 1.138 141 R CA 1.410 57.495 56.100 -0.025 0.000 0.936 141 R CB -0.351 29.934 30.300 -0.024 0.000 0.839 141 R HN 0.171 nan 8.270 nan 0.000 0.429 142 I N 0.823 121.371 120.570 -0.037 0.000 2.286 142 I HA -0.261 3.910 4.170 0.001 0.000 0.248 142 I C 1.880 177.968 176.117 -0.048 0.000 1.115 142 I CA 1.152 62.424 61.300 -0.047 0.000 1.392 142 I CB 0.082 38.053 38.000 -0.049 0.000 1.065 142 I HN 0.333 nan 8.210 nan 0.000 0.418 143 L N -0.059 121.141 121.223 -0.038 0.000 2.093 143 L HA -0.215 4.125 4.340 0.001 0.000 0.208 143 L C 2.430 179.280 176.870 -0.032 0.000 1.085 143 L CA 1.043 55.863 54.840 -0.034 0.000 0.755 143 L CB -0.419 41.624 42.059 -0.026 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 L N -0.555 120.649 121.223 -0.030 0.000 2.056 144 L HA -0.223 4.118 4.340 0.001 0.000 0.207 144 L C 2.470 179.317 176.870 -0.038 0.000 1.078 144 L CA 1.155 55.979 54.840 -0.028 0.000 0.749 144 L CB -0.246 41.799 42.059 -0.022 0.000 0.901 144 L HN 0.288 nan 8.230 nan 0.000 0.433 145 L N -0.914 120.278 121.223 -0.051 0.000 2.093 145 L HA -0.214 4.126 4.340 0.001 0.000 0.208 145 L C 2.801 179.617 176.870 -0.090 0.000 1.085 145 L CA 0.953 55.747 54.840 -0.076 0.000 0.755 145 L CB -0.584 41.424 42.059 -0.085 0.000 0.904 145 L HN 0.277 nan 8.230 nan 0.000 0.435 146 R N 0.532 120.989 120.500 -0.072 0.000 2.081 146 R HA -0.191 4.149 4.340 0.001 0.000 0.235 146 R C 1.698 177.970 176.300 -0.047 0.000 1.131 146 R CA 2.145 58.206 56.100 -0.066 0.000 0.960 146 R CB -0.183 30.086 30.300 -0.052 0.000 0.856 146 R HN 0.350 nan 8.270 nan 0.000 0.436 147 D N -0.093 120.286 120.400 -0.035 0.000 2.097 147 D HA -0.141 4.500 4.640 0.001 0.000 0.197 147 D C 1.818 178.110 176.300 -0.014 0.000 0.984 147 D CA 1.257 55.246 54.000 -0.017 0.000 0.826 147 D CB -0.036 40.756 40.800 -0.012 0.000 0.973 147 D HN 0.158 nan 8.370 nan 0.000 0.460 148 K N 0.260 120.643 120.400 -0.029 0.000 2.032 148 K HA -0.116 4.205 4.320 0.001 0.000 0.209 148 K C 2.021 178.603 176.600 -0.030 0.000 1.048 148 K CA 0.893 57.166 56.287 -0.024 0.000 0.927 148 K CB -0.118 32.358 32.500 -0.039 0.000 0.712 148 K HN 0.114 nan 8.250 nan 0.000 0.441 149 L N 0.831 121.996 121.223 -0.097 0.000 2.027 149 L HA -0.203 4.138 4.340 0.001 0.000 0.206 149 L C 2.182 179.093 176.870 0.068 0.000 1.074 149 L CA 1.074 55.831 54.840 -0.138 0.000 0.745 149 L CB -0.651 41.216 42.059 -0.320 0.000 0.898 149 L HN 0.249 nan 8.230 nan 0.000 0.433 150 N N 0.457 119.176 118.700 0.032 0.000 2.104 150 N HA -0.185 4.556 4.740 0.001 0.000 0.190 150 N C 1.761 177.314 175.510 0.071 0.000 1.024 150 N CA 1.287 54.376 53.050 0.064 0.000 0.853 150 N CB -0.166 38.342 38.487 0.035 0.000 1.008 150 N HN 0.324 nan 8.380 nan 0.000 0.424 151 K N 0.306 120.738 120.400 0.054 0.000 2.057 151 K HA -0.036 4.285 4.320 0.001 0.000 0.207 151 K C 1.987 178.626 176.600 0.064 0.000 1.049 151 K CA 0.854 57.170 56.287 0.049 0.000 0.931 151 K CB -0.138 32.385 32.500 0.038 0.000 0.714 151 K HN -0.030 nan 8.250 nan 0.000 0.440 152 V N 1.915 121.890 119.914 0.102 0.000 2.343 152 V HA -0.231 3.889 4.120 0.001 0.000 0.247 152 V C 2.253 178.376 176.094 0.048 0.000 1.051 152 V CA 1.467 63.823 62.300 0.093 0.000 1.036 152 V CB -0.385 31.518 31.823 0.134 0.000 0.654 152 V HN 0.313 nan 8.190 nan 0.000 0.451 153 L N -0.073 121.221 121.223 0.119 0.000 2.042 153 L HA -0.233 4.107 4.340 0.001 0.000 0.210 153 L C 2.738 179.621 176.870 0.023 0.000 1.076 153 L CA 1.809 56.690 54.840 0.068 0.000 0.749 153 L CB -0.736 41.416 42.059 0.155 0.000 0.893 153 L HN 0.408 nan 8.230 nan 0.000 0.432 154 A N 0.014 122.851 122.820 0.029 0.000 1.883 154 A HA -0.249 4.071 4.320 0.001 0.000 0.217 154 A C 2.062 179.633 177.584 -0.023 0.000 1.186 154 A CA 1.898 53.931 52.037 -0.007 0.000 0.624 154 A CB -0.498 18.504 19.000 0.004 0.000 0.822 154 A HN 0.523 nan 8.150 nan 0.000 0.444 155 E N -0.645 119.552 120.200 -0.005 0.000 2.051 155 E HA -0.186 4.164 4.350 0.001 0.000 0.192 155 E C 2.219 178.805 176.600 -0.024 0.000 0.991 155 E CA 1.029 57.425 56.400 -0.007 0.000 0.799 155 E CB -0.220 29.490 29.700 0.015 0.000 0.748 155 E HN 0.348 nan 8.360 nan 0.000 0.449 156 R N 0.357 120.838 120.500 -0.033 0.000 2.148 156 R HA -0.057 4.284 4.340 0.001 0.000 0.227 156 R C 2.471 178.736 176.300 -0.058 0.000 1.103 156 R CA 1.730 57.799 56.100 -0.051 0.000 0.983 156 R CB -0.772 29.474 30.300 -0.089 0.000 0.874 156 R HN 0.400 nan 8.270 nan 0.000 0.451 157 T N -4.379 110.135 114.554 -0.066 0.000 3.033 157 T HA 0.220 4.571 4.350 0.001 0.000 0.248 157 T C 1.519 176.146 174.700 -0.122 0.000 1.040 157 T CA 0.949 62.990 62.100 -0.098 0.000 1.133 157 T CB 0.474 69.254 68.868 -0.147 0.000 0.895 157 T HN 0.328 nan 8.240 nan 0.000 0.465 158 G N 0.864 109.601 108.800 -0.106 0.000 2.195 158 G HA2 -0.181 3.779 3.960 0.001 0.000 0.224 158 G HA3 -0.181 3.779 3.960 0.001 0.000 0.224 158 G C 0.018 174.845 174.900 -0.122 0.000 0.990 158 G CA -0.195 44.847 45.100 -0.097 0.000 0.639 158 G HN 0.625 nan 8.290 nan 0.000 0.514 159 Q N 1.553 121.245 119.800 -0.181 0.000 2.373 159 Q HA 0.357 4.698 4.340 0.001 0.000 0.255 159 Q C -2.109 173.831 176.000 -0.099 0.000 0.980 159 Q CA -1.156 54.530 55.803 -0.196 0.000 0.882 159 Q CB 1.160 29.695 28.738 -0.339 0.000 1.249 159 Q HN 0.388 nan 8.270 nan 0.000 0.438 160 P HA -0.012 nan 4.420 nan 0.000 0.274 160 P C 0.724 178.015 177.300 -0.015 0.000 1.231 160 P CA -0.371 62.709 63.100 -0.033 0.000 0.790 160 P CB 0.822 32.508 31.700 -0.024 0.000 0.951 161 L N 2.328 123.550 121.223 -0.003 0.000 2.043 161 L HA -0.219 4.121 4.340 0.001 0.000 0.212 161 L C 2.338 179.219 176.870 0.018 0.000 1.075 161 L CA 2.133 56.980 54.840 0.011 0.000 0.752 161 L CB -1.440 40.626 42.059 0.011 0.000 0.891 161 L HN 0.361 nan 8.230 nan 0.000 0.432 162 E N -1.145 119.063 120.200 0.013 0.000 2.118 162 E HA -0.195 4.156 4.350 0.001 0.000 0.195 162 E C 2.127 178.745 176.600 0.029 0.000 0.992 162 E CA 1.556 57.966 56.400 0.018 0.000 0.804 162 E CB -0.196 29.512 29.700 0.012 0.000 0.741 162 E HN 0.413 nan 8.360 nan 0.000 0.458 163 V N 0.535 120.467 119.914 0.030 0.000 2.307 163 V HA -0.230 3.891 4.120 0.001 0.000 0.245 163 V C 2.133 178.287 176.094 0.101 0.000 1.045 163 V CA 1.221 63.555 62.300 0.056 0.000 1.024 163 V CB -0.363 31.477 31.823 0.029 0.000 0.651 163 V HN 0.319 nan 8.190 nan 0.000 0.449 164 I N 0.364 120.986 120.570 0.088 0.000 2.163 164 I HA -0.228 3.943 4.170 0.001 0.000 0.243 164 I C 2.551 178.721 176.117 0.089 0.000 1.085 164 I CA 1.679 63.053 61.300 0.124 0.000 1.347 164 I CB -1.355 36.700 38.000 0.093 0.000 1.044 164 I HN 0.486 nan 8.210 nan 0.000 0.408 165 E N 0.232 120.466 120.200 0.057 0.000 2.085 165 E HA -0.263 4.087 4.350 0.001 0.000 0.194 165 E C 2.356 178.977 176.600 0.036 0.000 0.994 165 E CA 1.195 57.617 56.400 0.037 0.000 0.801 165 E CB -0.247 29.468 29.700 0.024 0.000 0.743 165 E HN 0.415 nan 8.360 nan 0.000 0.453 166 R N 0.854 121.380 120.500 0.044 0.000 2.066 166 R HA -0.140 4.201 4.340 0.001 0.000 0.232 166 R C 1.412 177.737 176.300 0.041 0.000 1.131 166 R CA 1.697 57.820 56.100 0.039 0.000 0.955 166 R CB 0.038 30.363 30.300 0.043 0.000 0.851 166 R HN 0.050 nan 8.270 nan 0.000 0.432 167 D N -0.635 119.803 120.400 0.064 0.000 2.310 167 D HA -0.086 4.555 4.640 0.001 0.000 0.212 167 D C 1.314 177.618 176.300 0.007 0.000 0.965 167 D CA 1.464 55.489 54.000 0.040 0.000 0.879 167 D CB 0.154 41.005 40.800 0.086 0.000 0.921 167 D HN 0.429 nan 8.370 nan 0.000 0.510 168 T N -3.175 111.396 114.554 0.029 0.000 3.069 168 T HA 0.054 4.404 4.350 0.001 0.000 0.252 168 T C 1.284 175.994 174.700 0.017 0.000 1.053 168 T CA -0.185 61.929 62.100 0.025 0.000 0.964 168 T CB 0.391 69.287 68.868 0.046 0.000 1.005 168 T HN -0.177 nan 8.240 nan 0.000 0.532 169 D N 1.973 122.379 120.400 0.010 0.000 2.149 169 D HA -0.083 4.557 4.640 0.001 0.000 0.198 169 D C 0.910 177.207 176.300 -0.005 0.000 0.990 169 D CA 1.051 55.051 54.000 -0.001 0.000 0.839 169 D CB 0.295 41.097 40.800 0.004 0.000 0.948 169 D HN 0.472 nan 8.370 nan 0.000 0.460 170 R N -0.172 120.332 120.500 0.006 0.000 2.867 170 R HA 0.294 4.634 4.340 0.001 0.000 0.268 170 R C -1.113 175.198 176.300 0.017 0.000 1.014 170 R CA -0.931 55.177 56.100 0.014 0.000 0.946 170 R CB 0.695 31.007 30.300 0.021 0.000 1.208 170 R HN -0.080 nan 8.270 nan 0.000 0.477 171 D N 1.784 122.203 120.400 0.031 0.000 2.570 171 D HA -0.070 4.570 4.640 0.001 0.000 0.243 171 D C -0.260 175.957 176.300 -0.139 0.000 1.171 171 D CA 0.979 54.934 54.000 -0.075 0.000 0.879 171 D CB 0.119 40.897 40.800 -0.036 0.000 1.143 171 D HN 0.374 nan 8.370 nan 0.000 0.511 172 N N 3.071 121.611 118.700 -0.266 0.000 2.626 172 N HA 0.169 4.909 4.740 0.001 0.000 0.242 172 N C -0.974 174.366 175.510 -0.284 0.000 1.005 172 N CA -0.593 52.342 53.050 -0.192 0.000 0.905 172 N CB 0.314 38.702 38.487 -0.165 0.000 1.128 172 N HN 0.068 nan 8.380 nan 0.000 0.512 173 F N 2.300 122.210 119.950 -0.067 0.000 2.427 173 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 173 F C 0.654 176.409 175.800 -0.074 0.000 1.100 173 F CA -0.134 57.826 58.000 -0.066 0.000 1.191 173 F CB 1.027 40.000 39.000 -0.044 0.000 1.128 173 F HN 0.133 nan 8.300 nan 0.000 0.533 174 K N 1.635 122.088 120.400 0.088 0.000 2.371 174 K HA 0.466 4.786 4.320 0.001 0.000 0.251 174 K C -0.506 176.121 176.600 0.046 0.000 0.934 174 K CA -0.928 55.374 56.287 0.025 0.000 0.798 174 K CB 2.127 34.591 32.500 -0.059 0.000 1.204 174 K HN 0.679 nan 8.250 nan 0.000 0.427 175 S N 0.567 116.287 115.700 0.034 0.000 2.634 175 S HA 0.271 4.741 4.470 0.001 0.000 0.261 175 S C 1.250 175.867 174.600 0.028 0.000 1.271 175 S CA -0.133 58.085 58.200 0.031 0.000 0.985 175 S CB 1.344 64.558 63.200 0.023 0.000 0.968 175 S HN 0.697 nan 8.310 nan 0.000 0.568 176 A N 0.632 123.469 122.820 0.028 0.000 1.933 176 A HA -0.050 4.270 4.320 0.001 0.000 0.218 176 A C 1.975 179.578 177.584 0.032 0.000 1.175 176 A CA 1.738 53.793 52.037 0.031 0.000 0.628 176 A CB -1.205 17.813 19.000 0.030 0.000 0.814 176 A HN 0.879 nan 8.150 nan 0.000 0.444 177 E N 0.428 120.645 120.200 0.028 0.000 2.077 177 E HA -0.164 4.186 4.350 0.001 0.000 0.193 177 E C 1.876 178.499 176.600 0.037 0.000 0.989 177 E CA 1.620 58.037 56.400 0.030 0.000 0.800 177 E CB -0.323 29.392 29.700 0.025 0.000 0.746 177 E HN 0.776 nan 8.360 nan 0.000 0.452 178 E N 0.301 120.521 120.200 0.034 0.000 2.150 178 E HA -0.087 4.263 4.350 0.001 0.000 0.193 178 E C 2.014 178.650 176.600 0.060 0.000 0.985 178 E CA 0.824 57.248 56.400 0.040 0.000 0.814 178 E CB -0.129 29.580 29.700 0.014 0.000 0.752 178 E HN 0.276 nan 8.360 nan 0.000 0.466 179 A N 1.267 124.115 122.820 0.047 0.000 1.930 179 A HA -0.147 4.173 4.320 0.001 0.000 0.217 179 A C 2.151 179.789 177.584 0.091 0.000 1.175 179 A CA 0.864 52.940 52.037 0.066 0.000 0.627 179 A CB -0.438 18.586 19.000 0.040 0.000 0.815 179 A HN 0.211 nan 8.150 nan 0.000 0.443 180 L N 0.336 121.595 121.223 0.060 0.000 2.017 180 L HA -0.152 4.188 4.340 0.001 0.000 0.208 180 L C 2.250 179.153 176.870 0.055 0.000 1.073 180 L CA 2.407 57.273 54.840 0.043 0.000 0.745 180 L CB -0.664 41.413 42.059 0.030 0.000 0.894 180 L HN 0.444 nan 8.230 nan 0.000 0.432 181 E N -1.265 118.978 120.200 0.073 0.000 2.153 181 E HA -0.281 4.069 4.350 0.001 0.000 0.194 181 E C 2.115 178.781 176.600 0.110 0.000 0.988 181 E CA 1.418 57.864 56.400 0.076 0.000 0.811 181 E CB -0.596 29.153 29.700 0.082 0.000 0.746 181 E HN 0.604 nan 8.360 nan 0.000 0.466 182 Y N 0.659 120.956 120.300 -0.004 0.000 2.457 182 Y HA 0.073 4.624 4.550 0.001 0.000 0.292 182 Y C 1.589 177.482 175.900 -0.012 0.000 1.125 182 Y CA 1.298 59.395 58.100 -0.005 0.000 1.254 182 Y CB 0.322 38.780 38.460 -0.003 0.000 1.012 182 Y HN 0.197 nan 8.280 nan 0.000 0.555 183 G N -0.683 108.146 108.800 0.048 0.000 2.144 183 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 183 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 183 G C 0.907 175.814 174.900 0.011 0.000 0.988 183 G CA 0.361 45.447 45.100 -0.022 0.000 0.659 183 G HN 0.391 nan 8.290 nan 0.000 0.522 184 L N 0.103 121.376 121.223 0.084 0.000 2.131 184 L HA 0.357 4.697 4.340 0.001 0.000 0.206 184 L C 1.776 178.651 176.870 0.008 0.000 1.087 184 L CA 1.501 56.379 54.840 0.064 0.000 0.767 184 L CB -0.177 41.944 42.059 0.103 0.000 0.917 184 L HN 0.633 nan 8.230 nan 0.000 0.441 185 I N -5.697 114.874 120.570 0.002 0.000 3.108 185 I HA 0.362 4.532 4.170 0.001 0.000 0.312 185 I C -0.311 175.767 176.117 -0.065 0.000 1.095 185 I CA -0.781 60.495 61.300 -0.040 0.000 1.000 185 I CB 1.874 39.865 38.000 -0.016 0.000 1.229 185 I HN -0.202 nan 8.210 nan 0.000 0.454 186 D N 0.740 121.059 120.400 -0.135 0.000 2.422 186 D HA 0.158 4.798 4.640 0.001 0.000 0.218 186 D C 0.032 176.268 176.300 -0.107 0.000 1.047 186 D CA 0.718 54.637 54.000 -0.134 0.000 0.885 186 D CB 1.098 41.780 40.800 -0.197 0.000 1.035 186 D HN 0.486 nan 8.370 nan 0.000 0.502 187 K N 0.567 120.899 120.400 -0.114 0.000 2.562 187 K HA 0.416 4.737 4.320 0.001 0.000 0.267 187 K C -1.784 174.880 176.600 0.106 0.000 0.938 187 K CA -0.545 55.748 56.287 0.010 0.000 0.840 187 K CB 2.222 34.758 32.500 0.059 0.000 1.390 187 K HN -0.216 nan 8.250 nan 0.000 0.428 188 I N 4.952 125.583 120.570 0.102 0.000 2.339 188 I HA 0.248 4.419 4.170 0.001 0.000 0.290 188 I C -0.131 176.045 176.117 0.098 0.000 0.994 188 I CA -0.920 60.437 61.300 0.096 0.000 1.191 188 I CB 1.207 39.239 38.000 0.054 0.000 1.343 188 I HN 0.423 nan 8.210 nan 0.000 0.458 189 L N 6.520 127.797 121.223 0.090 0.000 2.410 189 L HA 0.195 4.536 4.340 0.001 0.000 0.273 189 L C 1.175 178.050 176.870 0.008 0.000 1.152 189 L CA 0.164 55.020 54.840 0.028 0.000 0.855 189 L CB 0.780 42.813 42.059 -0.044 0.000 1.129 189 L HN 0.780 nan 8.230 nan 0.000 0.463 190 T N -1.552 113.003 114.554 0.003 0.000 3.447 190 T HA 0.448 4.798 4.350 0.001 0.000 0.218 190 T C 0.446 175.141 174.700 -0.009 0.000 0.972 190 T CA 0.460 62.560 62.100 -0.000 0.000 1.264 190 T CB 0.237 69.110 68.868 0.008 0.000 1.284 190 T HN 0.741 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.066 119.070 -0.007 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.010 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