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_E 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 3.444 123.945 120.570 -0.115 0.000 2.286 19 I HA -0.130 4.040 4.170 0.001 0.000 0.248 19 I C 1.094 177.076 176.117 -0.224 0.000 1.115 19 I CA 1.681 62.849 61.300 -0.219 0.000 1.392 19 I CB -0.290 37.486 38.000 -0.373 0.000 1.065 19 I HN 0.576 nan 8.210 nan 0.000 0.418 20 Y N -0.529 119.776 120.300 0.009 0.000 2.220 20 Y HA -0.130 4.420 4.550 0.001 0.000 0.291 20 Y C 2.969 178.867 175.900 -0.003 0.000 1.129 20 Y CA 1.536 59.639 58.100 0.005 0.000 1.161 20 Y CB -1.276 37.187 38.460 0.006 0.000 0.997 20 Y HN 0.174 nan 8.280 nan 0.000 0.522 21 S N -0.080 115.701 115.700 0.135 0.000 2.419 21 S HA -0.227 4.243 4.470 0.001 0.000 0.235 21 S C 2.249 176.878 174.600 0.049 0.000 1.019 21 S CA 1.367 59.611 58.200 0.074 0.000 0.982 21 S CB -0.181 63.047 63.200 0.047 0.000 0.789 21 S HN 0.336 nan 8.310 nan 0.000 0.490 22 R N 1.099 121.615 120.500 0.028 0.000 2.073 22 R HA 0.189 4.529 4.340 0.001 0.000 0.229 22 R C 2.103 178.413 176.300 0.016 0.000 1.120 22 R CA 1.421 57.528 56.100 0.012 0.000 0.967 22 R CB -0.858 29.434 30.300 -0.013 0.000 0.862 22 R HN 0.482 nan 8.270 nan 0.000 0.436 23 L N 0.060 121.295 121.223 0.020 0.000 2.141 23 L HA -0.103 4.238 4.340 0.001 0.000 0.209 23 L C 2.113 178.986 176.870 0.005 0.000 1.094 23 L CA 0.624 55.468 54.840 0.007 0.000 0.763 23 L CB -0.503 41.570 42.059 0.022 0.000 0.908 23 L HN 0.220 nan 8.230 nan 0.000 0.437 24 L N 0.118 121.366 121.223 0.041 0.000 2.141 24 L HA -0.158 4.183 4.340 0.001 0.000 0.209 24 L C 2.330 179.243 176.870 0.073 0.000 1.094 24 L CA 1.676 56.551 54.840 0.058 0.000 0.763 24 L CB -0.412 41.694 42.059 0.079 0.000 0.908 24 L HN -0.017 nan 8.230 nan 0.000 0.437 25 K N -0.137 120.300 120.400 0.061 0.000 2.280 25 K HA -0.077 4.244 4.320 0.001 0.000 0.202 25 K C 0.998 177.617 176.600 0.032 0.000 1.047 25 K CA 1.121 57.444 56.287 0.060 0.000 0.942 25 K CB -0.203 32.323 32.500 0.044 0.000 0.739 25 K HN 0.379 nan 8.250 nan 0.000 0.457 26 D N 0.172 120.581 120.400 0.014 0.000 2.525 26 D HA 0.118 4.758 4.640 0.001 0.000 0.229 26 D C -0.716 175.572 176.300 -0.020 0.000 1.202 26 D CA -0.016 53.982 54.000 -0.003 0.000 0.828 26 D CB 0.328 41.124 40.800 -0.007 0.000 1.008 26 D HN 0.067 nan 8.370 nan 0.000 0.493 27 R N 0.292 120.786 120.500 -0.010 0.000 3.336 27 R HA -0.161 4.180 4.340 0.001 0.000 0.260 27 R C -0.341 175.918 176.300 -0.068 0.000 1.032 27 R CA 0.577 56.665 56.100 -0.020 0.000 0.693 27 R CB -2.028 28.259 30.300 -0.021 0.000 1.134 27 R HN 0.319 nan 8.270 nan 0.000 0.433 28 I N 1.370 121.877 120.570 -0.105 0.000 2.410 28 I HA 0.385 4.556 4.170 0.001 0.000 0.286 28 I C 0.382 176.396 176.117 -0.172 0.000 1.009 28 I CA -0.798 60.351 61.300 -0.252 0.000 1.111 28 I CB 1.598 39.352 38.000 -0.411 0.000 1.262 28 I HN 0.047 nan 8.210 nan 0.000 0.443 29 I N 6.240 126.719 120.570 -0.151 0.000 2.359 29 I HA 0.360 4.531 4.170 0.001 0.000 0.294 29 I C -0.126 175.965 176.117 -0.043 0.000 0.987 29 I CA -0.547 60.718 61.300 -0.057 0.000 1.225 29 I CB 1.599 39.594 38.000 -0.009 0.000 1.366 29 I HN 0.408 nan 8.210 nan 0.000 0.466 30 M N 7.030 126.629 119.600 -0.002 0.000 2.088 30 M HA 0.278 4.759 4.480 0.001 0.000 0.346 30 M C -0.992 175.307 176.300 -0.001 0.000 1.111 30 M CA -0.838 54.489 55.300 0.046 0.000 1.017 30 M CB 1.217 33.859 32.600 0.070 0.000 1.568 30 M HN 0.322 nan 8.290 nan 0.000 0.445 31 L N 5.079 126.333 121.223 0.051 0.000 2.360 31 L HA 0.566 4.906 4.340 0.001 0.000 0.265 31 L C 0.357 177.250 176.870 0.038 0.000 1.066 31 L CA 0.291 55.150 54.840 0.031 0.000 0.929 31 L CB 0.532 42.626 42.059 0.058 0.000 1.306 31 L HN 0.757 nan 8.230 nan 0.000 0.434 32 G N 2.065 110.864 108.800 -0.001 0.000 4.547 32 G HA2 0.466 4.427 3.960 0.001 0.000 0.301 32 G HA3 0.466 4.427 3.960 0.001 0.000 0.301 32 G C -0.344 174.557 174.900 0.001 0.000 1.240 32 G CA 0.452 45.562 45.100 0.016 0.000 0.970 32 G HN 0.713 nan 8.290 nan 0.000 0.574 33 S N -1.345 114.355 115.700 -0.000 0.000 2.615 33 S HA 0.788 5.259 4.470 0.001 0.000 0.269 33 S C -0.052 174.555 174.600 0.010 0.000 1.161 33 S CA -0.239 57.961 58.200 0.000 0.000 0.817 33 S CB 1.320 64.509 63.200 -0.019 0.000 1.131 33 S HN 1.087 nan 8.310 nan 0.000 0.467 34 A N 0.874 123.701 122.820 0.013 0.000 2.507 34 A HA 0.509 4.830 4.320 0.001 0.000 0.235 34 A C 0.182 177.775 177.584 0.015 0.000 1.070 34 A CA -0.317 51.731 52.037 0.018 0.000 0.768 34 A CB -0.600 18.410 19.000 0.018 0.000 1.011 34 A HN 0.785 nan 8.150 nan 0.000 0.502 35 I N 2.430 123.013 120.570 0.020 0.000 2.312 35 I HA 0.269 4.439 4.170 0.001 0.000 0.291 35 I C -0.419 175.707 176.117 0.014 0.000 1.031 35 I CA -0.358 60.954 61.300 0.020 0.000 1.293 35 I CB 0.624 38.643 38.000 0.032 0.000 1.403 35 I HN 0.808 nan 8.210 nan 0.000 0.484 36 D N 3.625 124.030 120.400 0.009 0.000 2.533 36 D HA 0.203 4.843 4.640 0.001 0.000 0.247 36 D C 0.255 176.558 176.300 0.004 0.000 1.056 36 D CA -0.663 53.340 54.000 0.005 0.000 1.054 36 D CB 0.930 41.731 40.800 0.002 0.000 1.400 36 D HN 0.203 nan 8.370 nan 0.000 0.533 37 D N -0.342 120.059 120.400 0.002 0.000 2.158 37 D HA -0.167 4.473 4.640 0.001 0.000 0.197 37 D C 1.348 177.648 176.300 -0.001 0.000 0.995 37 D CA 1.095 55.096 54.000 0.001 0.000 0.846 37 D CB -0.045 40.754 40.800 -0.002 0.000 0.941 37 D HN 0.333 nan 8.370 nan 0.000 0.456 38 N N 0.122 118.819 118.700 -0.005 0.000 2.058 38 N HA -0.107 4.633 4.740 0.001 0.000 0.191 38 N C 2.082 177.586 175.510 -0.010 0.000 1.037 38 N CA 0.630 53.675 53.050 -0.009 0.000 0.848 38 N CB -0.501 37.979 38.487 -0.012 0.000 1.021 38 N HN 0.074 nan 8.380 nan 0.000 0.422 39 V N 1.909 121.817 119.914 -0.009 0.000 2.287 39 V HA -0.247 3.874 4.120 0.001 0.000 0.248 39 V C 2.472 178.566 176.094 -0.000 0.000 1.053 39 V CA 1.945 64.238 62.300 -0.011 0.000 1.027 39 V CB -1.050 30.768 31.823 -0.007 0.000 0.646 39 V HN 0.314 nan 8.190 nan 0.000 0.447 40 A N 0.520 123.345 122.820 0.009 0.000 1.883 40 A HA -0.255 4.066 4.320 0.001 0.000 0.217 40 A C 2.055 179.648 177.584 0.014 0.000 1.186 40 A CA 2.174 54.223 52.037 0.020 0.000 0.624 40 A CB -0.734 18.280 19.000 0.024 0.000 0.822 40 A HN 0.609 nan 8.150 nan 0.000 0.444 41 N N -0.083 118.620 118.700 0.005 0.000 2.223 41 N HA -0.116 4.624 4.740 0.001 0.000 0.185 41 N C 2.005 177.513 175.510 -0.003 0.000 1.016 41 N CA 1.449 54.499 53.050 -0.000 0.000 0.863 41 N CB -0.498 37.985 38.487 -0.006 0.000 0.983 41 N HN 0.510 nan 8.380 nan 0.000 0.429 42 S N 0.747 116.441 115.700 -0.008 0.000 2.345 42 S HA 0.004 4.475 4.470 0.001 0.000 0.220 42 S C 1.916 176.514 174.600 -0.004 0.000 1.031 42 S CA 0.489 58.679 58.200 -0.016 0.000 0.996 42 S CB -0.084 63.099 63.200 -0.028 0.000 0.882 42 S HN 0.081 nan 8.310 nan 0.000 0.445 43 I N 1.819 122.392 120.570 0.005 0.000 2.163 43 I HA -0.115 4.055 4.170 0.001 0.000 0.243 43 I C 2.456 178.593 176.117 0.034 0.000 1.085 43 I CA 1.077 62.389 61.300 0.020 0.000 1.347 43 I CB -1.662 36.356 38.000 0.030 0.000 1.044 43 I HN 0.211 nan 8.210 nan 0.000 0.408 44 V N 0.709 120.642 119.914 0.031 0.000 2.287 44 V HA -0.266 3.854 4.120 0.001 0.000 0.248 44 V C 2.652 178.771 176.094 0.040 0.000 1.053 44 V CA 2.069 64.389 62.300 0.034 0.000 1.027 44 V CB -0.687 31.147 31.823 0.020 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.744 114.974 115.700 0.030 0.000 2.368 45 S HA -0.271 4.199 4.470 0.001 0.000 0.225 45 S C 1.982 176.634 174.600 0.087 0.000 1.030 45 S CA 1.618 59.842 58.200 0.039 0.000 0.999 45 S CB -0.321 62.879 63.200 0.000 0.000 0.844 45 S HN 0.667 nan 8.310 nan 0.000 0.459 46 Q N 0.532 120.374 119.800 0.071 0.000 2.084 46 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 46 Q C 2.204 178.304 176.000 0.167 0.000 0.978 46 Q CA 1.057 56.935 55.803 0.125 0.000 0.844 46 Q CB -0.361 28.418 28.738 0.068 0.000 0.898 46 Q HN 0.469 nan 8.270 nan 0.000 0.426 47 L N 0.213 121.500 121.223 0.107 0.000 2.017 47 L HA -0.208 4.132 4.340 0.001 0.000 0.208 47 L C 2.286 179.218 176.870 0.103 0.000 1.073 47 L CA 1.006 55.901 54.840 0.090 0.000 0.745 47 L CB -0.379 41.722 42.059 0.071 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 0.118 0.000 2.093 48 L HA -0.232 4.109 4.340 0.001 0.000 0.208 48 L C 2.542 179.494 176.870 0.138 0.000 1.085 48 L CA 1.058 55.970 54.840 0.121 0.000 0.755 48 L CB -0.562 41.557 42.059 0.099 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 F N 1.041 121.004 119.950 0.020 0.000 2.051 49 F HA -0.222 4.306 4.527 0.001 0.000 0.296 49 F C 2.229 178.038 175.800 0.014 0.000 1.122 49 F CA 1.587 59.596 58.000 0.015 0.000 1.201 49 F CB -0.386 38.620 39.000 0.009 0.000 0.978 49 F HN -0.156 nan 8.300 nan 0.000 0.472 50 L N 0.071 121.259 121.223 -0.058 0.000 2.079 50 L HA -0.227 4.113 4.340 0.001 0.000 0.210 50 L C 2.745 179.525 176.870 -0.150 0.000 1.081 50 L CA 1.250 55.989 54.840 -0.167 0.000 0.752 50 L CB -1.289 40.767 42.059 -0.004 0.000 0.896 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 A N -0.160 122.622 122.820 -0.063 0.000 1.969 51 A HA -0.073 4.247 4.320 0.001 0.000 0.218 51 A C 2.516 180.058 177.584 -0.069 0.000 1.169 51 A CA 1.506 53.518 52.037 -0.042 0.000 0.635 51 A CB -0.491 18.521 19.000 0.019 0.000 0.810 51 A HN 0.401 nan 8.150 nan 0.000 0.445 52 A N -0.214 122.547 122.820 -0.099 0.000 1.897 52 A HA -0.110 4.210 4.320 0.001 0.000 0.215 52 A C 1.923 179.410 177.584 -0.162 0.000 1.181 52 A CA 1.465 53.441 52.037 -0.101 0.000 0.620 52 A CB -0.443 18.511 19.000 -0.077 0.000 0.821 52 A HN 0.590 nan 8.150 nan 0.000 0.443 53 E N -1.001 119.023 120.200 -0.293 0.000 2.110 53 E HA -0.125 4.225 4.350 0.001 0.000 0.193 53 E C -0.252 176.254 176.600 -0.157 0.000 0.988 53 E CA 1.123 57.359 56.400 -0.273 0.000 0.804 53 E CB 0.153 29.602 29.700 -0.418 0.000 0.745 53 E HN 0.483 nan 8.360 nan 0.000 0.458 54 D N -1.474 118.846 120.400 -0.134 0.000 2.318 54 D HA 0.048 4.689 4.640 0.001 0.000 0.233 54 D C -2.363 173.895 176.300 -0.070 0.000 1.348 54 D CA -1.423 52.525 54.000 -0.086 0.000 0.983 54 D CB 1.323 42.078 40.800 -0.075 0.000 1.416 54 D HN -0.153 nan 8.370 nan 0.000 0.558 55 P HA 0.003 nan 4.420 nan 0.000 0.242 55 P C 0.540 177.812 177.300 -0.046 0.000 1.197 55 P CA 0.477 63.547 63.100 -0.052 0.000 0.765 55 P CB 0.860 32.529 31.700 -0.051 0.000 0.936 56 E N 0.355 120.530 120.200 -0.042 0.000 2.207 56 E HA 0.101 4.452 4.350 0.001 0.000 0.197 56 E C 0.640 177.223 176.600 -0.027 0.000 0.914 56 E CA 0.343 56.723 56.400 -0.033 0.000 0.914 56 E CB -0.281 29.402 29.700 -0.030 0.000 0.893 56 E HN 0.314 nan 8.360 nan 0.000 0.479 57 K N 2.962 123.345 120.400 -0.028 0.000 2.447 57 K HA -0.003 4.317 4.320 0.001 0.000 0.281 57 K C 0.640 177.230 176.600 -0.016 0.000 1.031 57 K CA 0.133 56.408 56.287 -0.021 0.000 1.019 57 K CB 0.371 32.856 32.500 -0.025 0.000 0.918 57 K HN 0.218 nan 8.250 nan 0.000 0.476 58 E N 3.345 123.542 120.200 -0.004 0.000 2.409 58 E HA 0.139 4.490 4.350 0.001 0.000 0.257 58 E C -0.464 176.139 176.600 0.005 0.000 1.150 58 E CA -0.241 56.162 56.400 0.005 0.000 0.942 58 E CB 0.599 30.313 29.700 0.024 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 0.977 121.554 120.570 0.011 0.000 2.603 59 I HA 0.228 4.399 4.170 0.001 0.000 0.300 59 I C -0.567 175.562 176.117 0.020 0.000 1.017 59 I CA -1.036 60.267 61.300 0.005 0.000 1.098 59 I CB 2.248 40.252 38.000 0.006 0.000 1.279 59 I HN 0.430 nan 8.210 nan 0.000 0.437 60 S N 5.107 120.799 115.700 -0.013 0.000 2.498 60 S HA 0.497 4.967 4.470 0.001 0.000 0.317 60 S C -0.778 173.791 174.600 -0.052 0.000 1.090 60 S CA -0.412 57.792 58.200 0.006 0.000 1.089 60 S CB 1.319 64.507 63.200 -0.020 0.000 0.997 60 S HN 0.351 nan 8.310 nan 0.000 0.470 61 L N 5.601 126.874 121.223 0.084 0.000 2.277 61 L HA 0.495 4.836 4.340 0.001 0.000 0.284 61 L C -1.553 175.484 176.870 0.279 0.000 1.028 61 L CA -0.385 54.515 54.840 0.100 0.000 0.835 61 L CB -0.029 42.091 42.059 0.101 0.000 1.215 61 L HN 0.494 nan 8.230 nan 0.000 0.425 62 Y N 5.865 126.205 120.300 0.067 0.000 2.359 62 Y HA 0.433 4.984 4.550 0.000 0.000 0.334 62 Y C 0.313 176.250 175.900 0.062 0.000 1.058 62 Y CA -0.986 57.154 58.100 0.068 0.000 1.244 62 Y CB 0.718 39.220 38.460 0.071 0.000 1.187 62 Y HN 0.419 nan 8.280 nan 0.000 0.510 63 I N 3.539 124.232 120.570 0.204 0.000 2.433 63 I HA 0.297 4.468 4.170 0.001 0.000 0.292 63 I C -0.282 175.889 176.117 0.090 0.000 1.001 63 I CA -0.681 60.697 61.300 0.129 0.000 1.119 63 I CB 1.782 39.847 38.000 0.109 0.000 1.289 63 I HN 0.477 nan 8.210 nan 0.000 0.438 64 N N 3.774 122.521 118.700 0.079 0.000 2.785 64 N HA 0.203 4.943 4.740 0.001 0.000 0.224 64 N C -1.601 173.940 175.510 0.052 0.000 1.448 64 N CA -0.141 52.946 53.050 0.061 0.000 0.748 64 N CB 1.075 39.601 38.487 0.064 0.000 1.385 64 N HN 0.590 nan 8.380 nan 0.000 0.538 65 S N 1.222 116.950 115.700 0.048 0.000 2.549 65 S HA 0.660 5.130 4.470 0.001 0.000 0.280 65 S C -2.322 172.298 174.600 0.033 0.000 1.109 65 S CA -1.354 56.870 58.200 0.040 0.000 0.905 65 S CB 1.710 64.935 63.200 0.043 0.000 1.081 65 S HN 0.259 nan 8.310 nan 0.000 0.477 66 P HA 0.304 nan 4.420 nan 0.000 0.251 66 P C 0.851 178.158 177.300 0.012 0.000 1.223 66 P CA 0.822 63.936 63.100 0.024 0.000 0.796 66 P CB -0.047 31.674 31.700 0.036 0.000 1.068 67 G N -1.054 107.760 108.800 0.023 0.000 2.416 67 G HA2 0.285 4.245 3.960 0.001 0.000 0.203 67 G HA3 0.285 4.245 3.960 0.001 0.000 0.203 67 G C -0.213 174.706 174.900 0.032 0.000 1.227 67 G CA -0.249 44.868 45.100 0.028 0.000 1.041 67 G HN 0.591 nan 8.290 nan 0.000 0.546 68 G N -1.608 107.212 108.800 0.033 0.000 2.491 68 G HA2 0.569 4.530 3.960 0.001 0.000 0.183 68 G HA3 0.569 4.530 3.960 0.001 0.000 0.183 68 G C 0.261 175.168 174.900 0.012 0.000 1.221 68 G CA 0.987 46.101 45.100 0.024 0.000 0.996 68 G HN 2.307 nan 8.290 nan 0.000 0.474 69 S N -0.097 115.606 115.700 0.005 0.000 2.537 69 S HA 0.262 4.732 4.470 0.001 0.000 0.286 69 S C 1.799 176.387 174.600 -0.019 0.000 1.299 69 S CA 0.128 58.324 58.200 -0.007 0.000 1.067 69 S CB 0.014 63.212 63.200 -0.004 0.000 0.864 69 S HN 0.496 nan 8.310 nan 0.000 0.494 70 I N 3.900 124.445 120.570 -0.041 0.000 2.252 70 I HA -0.152 4.018 4.170 0.001 0.000 0.245 70 I C 2.697 178.779 176.117 -0.058 0.000 1.102 70 I CA 1.602 62.855 61.300 -0.077 0.000 1.385 70 I CB -0.776 37.164 38.000 -0.100 0.000 1.064 70 I HN 0.865 nan 8.210 nan 0.000 0.414 71 T N -0.905 113.628 114.554 -0.034 0.000 2.915 71 T HA -0.021 4.329 4.350 0.001 0.000 0.269 71 T C 1.901 176.606 174.700 0.007 0.000 1.071 71 T CA 0.899 62.991 62.100 -0.014 0.000 1.132 71 T CB -0.284 68.578 68.868 -0.011 0.000 0.878 71 T HN 0.329 nan 8.240 nan 0.000 0.479 72 A N 1.704 124.528 122.820 0.007 0.000 1.897 72 A HA 0.371 4.691 4.320 0.001 0.000 0.215 72 A C 2.697 180.310 177.584 0.047 0.000 1.181 72 A CA 1.291 53.341 52.037 0.023 0.000 0.620 72 A CB -1.464 17.546 19.000 0.017 0.000 0.821 72 A HN 0.577 nan 8.150 nan 0.000 0.443 73 G N -0.802 108.024 108.800 0.044 0.000 2.418 73 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 73 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 73 G C 1.456 176.448 174.900 0.153 0.000 1.158 73 G CA 1.197 46.351 45.100 0.090 0.000 0.771 73 G HN 0.325 nan 8.290 nan 0.000 0.545 74 M N 1.162 120.822 119.600 0.101 0.000 2.296 74 M HA 0.122 4.602 4.480 0.001 0.000 0.265 74 M C 2.898 179.315 176.300 0.197 0.000 1.064 74 M CA 0.914 56.319 55.300 0.177 0.000 1.109 74 M CB -1.039 31.607 32.600 0.076 0.000 1.396 74 M HN 0.323 nan 8.290 nan 0.000 0.430 75 A N 0.616 123.506 122.820 0.118 0.000 1.898 75 A HA -0.105 4.216 4.320 0.001 0.000 0.216 75 A C 2.246 179.892 177.584 0.102 0.000 1.181 75 A CA 1.215 53.303 52.037 0.085 0.000 0.620 75 A CB -0.668 18.361 19.000 0.049 0.000 0.819 75 A HN 0.432 nan 8.150 nan 0.000 0.442 76 I N -2.069 118.577 120.570 0.126 0.000 2.202 76 I HA -0.238 3.932 4.170 0.001 0.000 0.242 76 I C 2.484 178.698 176.117 0.162 0.000 1.091 76 I CA 1.743 63.119 61.300 0.127 0.000 1.368 76 I CB -0.508 37.571 38.000 0.132 0.000 1.058 76 I HN 0.525 nan 8.210 nan 0.000 0.410 77 Y N 2.214 122.586 120.300 0.120 0.000 2.081 77 Y HA -0.351 4.200 4.550 0.001 0.000 0.280 77 Y C 2.226 178.193 175.900 0.113 0.000 1.163 77 Y CA 1.975 60.158 58.100 0.139 0.000 1.135 77 Y CB -0.442 38.169 38.460 0.252 0.000 0.970 77 Y HN 0.189 nan 8.280 nan 0.000 0.498 78 D N -0.858 119.604 120.400 0.103 0.000 2.149 78 D HA -0.157 4.484 4.640 0.001 0.000 0.198 78 D C 2.110 178.409 176.300 -0.002 0.000 0.990 78 D CA 1.957 55.964 54.000 0.012 0.000 0.839 78 D CB -0.376 40.486 40.800 0.103 0.000 0.948 78 D HN 0.426 nan 8.370 nan 0.000 0.460 79 T N 0.394 114.964 114.554 0.026 0.000 2.857 79 T HA -0.049 4.302 4.350 0.001 0.000 0.266 79 T C 2.125 176.859 174.700 0.055 0.000 1.048 79 T CA 0.661 62.796 62.100 0.060 0.000 1.139 79 T CB -0.071 68.826 68.868 0.048 0.000 0.874 79 T HN 0.138 nan 8.240 nan 0.000 0.455 80 M N 0.864 120.454 119.600 -0.018 0.000 2.149 80 M HA -0.135 4.346 4.480 0.001 0.000 0.261 80 M C 2.533 178.778 176.300 -0.091 0.000 1.064 80 M CA 1.352 56.623 55.300 -0.049 0.000 1.102 80 M CB -0.282 32.274 32.600 -0.074 0.000 1.369 80 M HN 0.092 nan 8.290 nan 0.000 0.408 81 Q N -0.689 119.007 119.800 -0.173 0.000 2.137 81 Q HA -0.068 4.272 4.340 0.001 0.000 0.198 81 Q C 1.938 177.914 176.000 -0.040 0.000 0.960 81 Q CA 1.398 57.106 55.803 -0.158 0.000 0.847 81 Q CB -0.681 27.902 28.738 -0.258 0.000 0.915 81 Q HN 0.513 nan 8.270 nan 0.000 0.448 82 F N 2.289 122.181 119.950 -0.097 0.000 2.102 82 F HA -0.084 4.443 4.527 0.001 0.000 0.298 82 F C 1.271 177.045 175.800 -0.043 0.000 1.105 82 F CA 0.394 58.361 58.000 -0.055 0.000 1.239 82 F CB -0.121 38.857 39.000 -0.036 0.000 0.991 82 F HN 0.017 nan 8.300 nan 0.000 0.474 83 I N -0.431 120.166 120.570 0.045 0.000 2.836 83 I HA 0.066 4.236 4.170 0.001 0.000 0.285 83 I C 1.150 177.185 176.117 -0.136 0.000 1.174 83 I CA -0.667 60.602 61.300 -0.052 0.000 1.405 83 I CB 0.726 38.764 38.000 0.064 0.000 1.385 83 I HN -0.059 nan 8.210 nan 0.000 0.594 84 K N 3.392 123.708 120.400 -0.140 0.000 2.031 84 K HA 0.146 4.466 4.320 0.001 0.000 0.205 84 K C -1.679 174.878 176.600 -0.072 0.000 1.049 84 K CA 0.841 57.057 56.287 -0.118 0.000 0.939 84 K CB -1.802 30.633 32.500 -0.108 0.000 0.717 84 K HN 0.583 nan 8.250 nan 0.000 0.438 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C -0.840 176.444 177.300 -0.027 0.000 1.187 85 P CA 0.469 63.549 63.100 -0.033 0.000 0.766 85 P CB 0.419 32.104 31.700 -0.025 0.000 0.820 86 K N 1.419 121.809 120.400 -0.017 0.000 2.276 86 K HA 0.321 4.641 4.320 0.001 0.000 0.283 86 K C -0.632 175.973 176.600 0.008 0.000 1.044 86 K CA -0.625 55.656 56.287 -0.009 0.000 0.944 86 K CB 0.705 33.203 32.500 -0.003 0.000 1.012 86 K HN 0.163 nan 8.250 nan 0.000 0.472 87 V N 3.343 123.263 119.914 0.010 0.000 2.350 87 V HA 0.105 4.226 4.120 0.001 0.000 0.276 87 V C 0.047 176.174 176.094 0.055 0.000 1.028 87 V CA -0.661 61.658 62.300 0.031 0.000 0.860 87 V CB 0.961 32.798 31.823 0.023 0.000 0.990 87 V HN 0.884 nan 8.190 nan 0.000 0.453 88 S N 3.298 119.057 115.700 0.097 0.000 2.616 88 S HA 0.773 5.243 4.470 0.001 0.000 0.277 88 S C 0.024 174.738 174.600 0.189 0.000 1.234 88 S CA -0.548 57.747 58.200 0.158 0.000 1.028 88 S CB 1.682 65.040 63.200 0.263 0.000 0.988 88 S HN 0.880 nan 8.310 nan 0.000 0.522 89 T N -0.759 113.918 114.554 0.205 0.000 2.876 89 T HA 0.726 5.076 4.350 0.001 0.000 0.289 89 T C -0.857 174.007 174.700 0.274 0.000 1.014 89 T CA -0.741 61.484 62.100 0.210 0.000 0.986 89 T CB 0.605 69.546 68.868 0.123 0.000 1.021 89 T HN 0.450 nan 8.240 nan 0.000 0.458 90 I N 2.255 122.977 120.570 0.252 0.000 2.447 90 I HA 0.387 4.558 4.170 0.001 0.000 0.287 90 I C 0.042 176.202 176.117 0.071 0.000 1.023 90 I CA -0.672 60.717 61.300 0.149 0.000 1.083 90 I CB 1.633 39.588 38.000 -0.076 0.000 1.245 90 I HN 0.977 nan 8.210 nan 0.000 0.434 91 C N 8.111 127.448 119.300 0.061 0.000 2.281 91 C HA 0.612 5.073 4.460 0.001 0.000 0.336 91 C C 0.049 175.041 174.990 0.003 0.000 1.217 91 C CA -0.543 58.500 59.018 0.041 0.000 1.730 91 C CB -1.041 26.727 27.740 0.047 0.000 2.338 91 C HN 0.776 nan 8.230 nan 0.000 0.521 92 I N 7.896 128.461 120.570 -0.008 0.000 2.382 92 I HA 0.602 4.773 4.170 0.001 0.000 0.286 92 I C 0.799 176.921 176.117 0.008 0.000 1.002 92 I CA 1.270 62.554 61.300 -0.027 0.000 1.135 92 I CB 0.947 38.903 38.000 -0.074 0.000 1.288 92 I HN 1.034 nan 8.210 nan 0.000 0.448 93 G N 7.004 115.810 108.800 0.010 0.000 3.675 93 G HA2 -0.287 3.674 3.960 0.001 0.000 0.275 93 G HA3 -0.287 3.674 3.960 0.001 0.000 0.275 93 G C -0.364 174.555 174.900 0.032 0.000 1.648 93 G CA 0.425 45.538 45.100 0.021 0.000 1.093 93 G HN 0.757 nan 8.290 nan 0.000 0.617 94 M N 1.055 120.679 119.600 0.040 0.000 2.386 94 M HA 0.851 5.332 4.480 0.001 0.000 0.293 94 M C -0.789 175.538 176.300 0.045 0.000 1.120 94 M CA -0.005 55.325 55.300 0.051 0.000 0.909 94 M CB 2.158 34.796 32.600 0.065 0.000 1.661 94 M HN 2.005 nan 8.290 nan 0.000 0.452 95 A N 3.766 126.608 122.820 0.037 0.000 2.586 95 A HA 0.904 5.224 4.320 0.001 0.000 0.320 95 A C -0.921 176.657 177.584 -0.011 0.000 1.281 95 A CA -0.168 51.884 52.037 0.026 0.000 0.775 95 A CB -0.004 19.016 19.000 0.034 0.000 1.122 95 A HN 1.204 nan 8.150 nan 0.000 0.470 96 A N 1.391 124.192 122.820 -0.031 0.000 2.337 96 A HA 0.903 5.223 4.320 0.001 0.000 0.331 96 A C 0.829 178.326 177.584 -0.145 0.000 1.137 96 A CA 0.364 52.324 52.037 -0.129 0.000 0.807 96 A CB 0.871 19.791 19.000 -0.132 0.000 1.250 96 A HN 2.111 nan 8.150 nan 0.000 0.468 97 S N -0.604 114.917 115.700 -0.299 0.000 4.059 97 S HA -0.299 4.172 4.470 0.001 0.000 0.624 97 S C 1.453 176.050 174.600 -0.005 0.000 2.019 97 S CA 1.947 60.025 58.200 -0.203 0.000 4.197 97 S CB -1.182 61.974 63.200 -0.075 0.000 0.215 97 S HN 1.455 nan 8.310 nan 0.000 0.609 98 M N 2.086 121.707 119.600 0.035 0.000 2.358 98 M HA 0.095 4.575 4.480 0.001 0.000 0.264 98 M C 1.826 178.213 176.300 0.145 0.000 1.064 98 M CA 2.317 57.665 55.300 0.080 0.000 1.093 98 M CB -1.105 31.511 32.600 0.027 0.000 1.401 98 M HN 0.590 nan 8.290 nan 0.000 0.440 99 G N -1.138 107.711 108.800 0.082 0.000 2.402 99 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 99 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 99 G C 1.546 176.499 174.900 0.089 0.000 1.162 99 G CA 0.756 45.906 45.100 0.083 0.000 0.777 99 G HN 0.591 nan 8.290 nan 0.000 0.539 100 A N 0.339 123.197 122.820 0.064 0.000 1.930 100 A HA 0.103 4.424 4.320 0.001 0.000 0.217 100 A C 2.135 179.778 177.584 0.100 0.000 1.175 100 A CA 1.421 53.490 52.037 0.052 0.000 0.627 100 A CB -0.519 18.480 19.000 -0.001 0.000 0.815 100 A HN 0.372 nan 8.150 nan 0.000 0.443 101 F N 0.669 120.613 119.950 -0.009 0.000 2.102 101 F HA -0.142 4.386 4.527 0.001 0.000 0.298 101 F C 1.887 177.706 175.800 0.031 0.000 1.105 101 F CA 1.740 59.734 58.000 -0.010 0.000 1.239 101 F CB -0.232 38.743 39.000 -0.041 0.000 0.991 101 F HN 0.139 nan 8.300 nan 0.000 0.474 102 L N -0.517 120.812 121.223 0.177 0.000 2.083 102 L HA -0.194 4.146 4.340 0.001 0.000 0.209 102 L C 2.393 179.291 176.870 0.046 0.000 1.083 102 L CA 0.785 55.700 54.840 0.124 0.000 0.752 102 L CB -0.814 41.353 42.059 0.179 0.000 0.899 102 L HN 0.282 nan 8.230 nan 0.000 0.433 103 L N 0.523 121.772 121.223 0.044 0.000 2.017 103 L HA -0.153 4.187 4.340 0.001 0.000 0.208 103 L C 2.611 179.474 176.870 -0.012 0.000 1.073 103 L CA 2.109 56.969 54.840 0.034 0.000 0.745 103 L CB -0.736 41.347 42.059 0.040 0.000 0.894 103 L HN 0.135 nan 8.230 nan 0.000 0.432 104 A N -0.699 122.087 122.820 -0.058 0.000 2.070 104 A HA 0.007 4.328 4.320 0.001 0.000 0.220 104 A C 2.276 179.783 177.584 -0.128 0.000 1.159 104 A CA 1.373 53.352 52.037 -0.096 0.000 0.656 104 A CB -1.001 17.926 19.000 -0.122 0.000 0.800 104 A HN 0.583 nan 8.150 nan 0.000 0.453 105 A N -0.241 122.495 122.820 -0.140 0.000 2.208 105 A HA 0.429 4.749 4.320 0.001 0.000 0.209 105 A C 1.452 179.033 177.584 -0.005 0.000 1.161 105 A CA 0.640 52.651 52.037 -0.044 0.000 0.782 105 A CB -0.938 18.119 19.000 0.095 0.000 0.816 105 A HN 0.698 nan 8.150 nan 0.000 0.477 106 G N -0.166 108.627 108.800 -0.011 0.000 2.614 106 G HA2 0.318 4.279 3.960 0.001 0.000 0.239 106 G HA3 0.318 4.279 3.960 0.001 0.000 0.239 106 G C -0.043 174.843 174.900 -0.022 0.000 1.240 106 G CA -0.149 44.951 45.100 -0.000 0.000 0.842 106 G HN 0.386 nan 8.290 nan 0.000 0.584 107 E N -0.042 120.149 120.200 -0.015 0.000 2.585 107 E HA 0.025 4.375 4.350 0.001 0.000 0.252 107 E C 0.608 177.180 176.600 -0.046 0.000 0.981 107 E CA -0.127 56.257 56.400 -0.026 0.000 0.943 107 E CB 0.454 30.149 29.700 -0.009 0.000 0.923 107 E HN 0.354 nan 8.360 nan 0.000 0.486 108 K N 3.882 124.253 120.400 -0.047 0.000 2.473 108 K HA 0.112 4.432 4.320 0.001 0.000 0.277 108 K C 0.939 177.497 176.600 -0.070 0.000 1.052 108 K CA 1.416 57.667 56.287 -0.059 0.000 1.114 108 K CB -0.304 32.169 32.500 -0.046 0.000 0.869 108 K HN 0.701 nan 8.250 nan 0.000 0.481 109 G N 4.057 112.794 108.800 -0.105 0.000 2.232 109 G HA2 -0.262 3.698 3.960 0.001 0.000 0.226 109 G HA3 -0.262 3.698 3.960 0.001 0.000 0.226 109 G C 0.201 174.978 174.900 -0.204 0.000 0.996 109 G CA 0.327 45.356 45.100 -0.118 0.000 0.626 109 G HN 0.572 nan 8.290 nan 0.000 0.509 110 K N 0.598 120.869 120.400 -0.215 0.000 3.010 110 K HA 0.327 4.647 4.320 0.001 0.000 0.211 110 K C 0.200 176.543 176.600 -0.429 0.000 1.146 110 K CA -0.355 55.749 56.287 -0.304 0.000 1.070 110 K CB 0.635 33.148 32.500 0.021 0.000 0.908 110 K HN 0.231 nan 8.250 nan 0.000 0.463 111 R N 0.982 121.153 120.500 -0.549 0.000 2.288 111 R HA 0.329 4.670 4.340 0.001 0.000 0.326 111 R C -1.006 175.038 176.300 -0.427 0.000 0.959 111 R CA -0.564 55.350 56.100 -0.310 0.000 0.834 111 R CB 0.741 30.951 30.300 -0.150 0.000 1.157 111 R HN 0.040 nan 8.270 nan 0.000 0.470 112 Y N 0.627 120.938 120.300 0.019 0.000 2.621 112 Y HA 0.821 5.372 4.550 0.000 0.000 0.334 112 Y C 0.220 176.119 175.900 -0.002 0.000 1.074 112 Y CA -1.203 56.901 58.100 0.007 0.000 1.149 112 Y CB 1.823 40.282 38.460 -0.001 0.000 1.302 112 Y HN 0.569 nan 8.280 nan 0.000 0.501 113 A N 0.756 123.680 122.820 0.174 0.000 2.604 113 A HA 0.699 5.019 4.320 0.001 0.000 0.295 113 A C -1.701 175.918 177.584 0.057 0.000 1.067 113 A CA -0.799 51.288 52.037 0.082 0.000 0.683 113 A CB 0.986 20.021 19.000 0.058 0.000 1.281 113 A HN 0.699 nan 8.150 nan 0.000 0.407 114 L N 1.473 122.707 121.223 0.018 0.000 2.421 114 L HA 0.318 4.658 4.340 0.001 0.000 0.263 114 L C -1.413 175.464 176.870 0.012 0.000 1.122 114 L CA -1.920 52.922 54.840 0.002 0.000 0.804 114 L CB 0.916 42.961 42.059 -0.023 0.000 1.150 114 L HN 0.515 nan 8.230 nan 0.000 0.457 115 P HA -0.193 nan 4.420 nan 0.000 0.217 115 P C 0.188 177.494 177.300 0.011 0.000 1.158 115 P CA 1.651 64.758 63.100 0.011 0.000 0.887 115 P CB 0.093 31.796 31.700 0.005 0.000 0.792 116 N N -1.969 116.735 118.700 0.006 0.000 2.273 116 N HA 0.118 4.858 4.740 0.001 0.000 0.231 116 N C -0.274 175.243 175.510 0.012 0.000 1.134 116 N CA -0.059 52.995 53.050 0.007 0.000 0.856 116 N CB 0.033 38.521 38.487 0.002 0.000 1.068 116 N HN -0.007 nan 8.380 nan 0.000 0.510 117 S N 0.645 116.355 115.700 0.016 0.000 2.589 117 S HA 0.081 4.551 4.470 0.001 0.000 0.265 117 S C 0.218 174.838 174.600 0.033 0.000 1.342 117 S CA -0.117 58.097 58.200 0.022 0.000 1.005 117 S CB 1.037 64.251 63.200 0.024 0.000 0.909 117 S HN 0.289 nan 8.310 nan 0.000 0.555 118 E N 0.592 120.820 120.200 0.046 0.000 2.248 118 E HA 0.553 4.904 4.350 0.001 0.000 0.267 118 E C -1.864 174.778 176.600 0.069 0.000 0.877 118 E CA -0.589 55.855 56.400 0.073 0.000 0.759 118 E CB 1.298 31.058 29.700 0.100 0.000 1.182 118 E HN 0.323 nan 8.360 nan 0.000 0.418 119 V N 5.130 125.078 119.914 0.056 0.000 2.487 119 V HA 0.450 4.571 4.120 0.001 0.000 0.298 119 V C -0.367 175.692 176.094 -0.058 0.000 1.028 119 V CA -0.760 61.543 62.300 0.005 0.000 0.860 119 V CB 1.668 33.490 31.823 -0.001 0.000 0.991 119 V HN 0.733 nan 8.190 nan 0.000 0.427 120 M N 7.517 127.024 119.600 -0.155 0.000 2.259 120 M HA 0.650 5.131 4.480 0.001 0.000 0.304 120 M C -1.333 174.747 176.300 -0.365 0.000 1.019 120 M CA -0.564 54.503 55.300 -0.389 0.000 0.922 120 M CB 1.701 33.852 32.600 -0.749 0.000 1.600 120 M HN 0.779 nan 8.290 nan 0.000 0.433 121 I N 3.003 123.380 120.570 -0.322 0.000 2.530 121 I HA 0.742 4.912 4.170 0.001 0.000 0.297 121 I C -0.823 175.213 176.117 -0.135 0.000 1.011 121 I CA -0.492 60.689 61.300 -0.198 0.000 1.107 121 I CB 2.139 40.089 38.000 -0.083 0.000 1.285 121 I HN 0.926 nan 8.210 nan 0.000 0.436 122 H N 2.542 121.545 119.070 -0.112 0.000 2.905 122 H HA 0.441 4.997 4.556 0.000 0.000 0.280 122 H C -1.695 173.591 175.328 -0.070 0.000 1.445 122 H CA -1.261 54.725 56.048 -0.103 0.000 1.165 122 H CB 1.122 30.806 29.762 -0.130 0.000 1.857 122 H HN 0.756 nan 8.280 nan 0.000 0.567 123 Q N 0.244 120.012 119.800 -0.054 0.000 2.212 123 Q HA 0.521 4.862 4.340 0.001 0.000 0.238 123 Q C -2.735 173.103 176.000 -0.271 0.000 0.955 123 Q CA -2.008 53.723 55.803 -0.119 0.000 0.906 123 Q CB 1.109 29.787 28.738 -0.100 0.000 1.215 123 Q HN 0.305 nan 8.270 nan 0.000 0.478 124 P HA 0.028 nan 4.420 nan 0.000 0.268 124 P C -1.117 176.071 177.300 -0.185 0.000 1.208 124 P CA 0.193 63.196 63.100 -0.162 0.000 0.777 124 P CB 0.415 32.047 31.700 -0.113 0.000 0.875 125 L N 1.479 122.609 121.223 -0.154 0.000 2.346 125 L HA 0.847 5.188 4.340 0.001 0.000 0.274 125 L C 0.791 177.615 176.870 -0.076 0.000 1.007 125 L CA -0.161 54.604 54.840 -0.124 0.000 0.818 125 L CB 2.127 44.114 42.059 -0.119 0.000 1.284 125 L HN 0.548 nan 8.230 nan 0.000 0.424 126 G N 0.643 109.406 108.800 -0.062 0.000 2.634 126 G HA2 0.747 4.707 3.960 0.001 0.000 0.309 126 G HA3 0.747 4.707 3.960 0.001 0.000 0.309 126 G C -1.515 173.364 174.900 -0.035 0.000 1.299 126 G CA -0.138 44.935 45.100 -0.045 0.000 0.798 126 G HN 0.831 nan 8.290 nan 0.000 0.490 127 G N -1.794 106.989 108.800 -0.029 0.000 2.698 127 G HA2 0.836 4.796 3.960 0.001 0.000 0.293 127 G HA3 0.836 4.796 3.960 0.001 0.000 0.293 127 G C -1.312 173.576 174.900 -0.020 0.000 1.437 127 G CA 0.414 45.500 45.100 -0.023 0.000 0.852 127 G HN 1.795 nan 8.290 nan 0.000 0.499 128 A N 0.278 123.087 122.820 -0.018 0.000 2.427 128 A HA 0.849 5.169 4.320 0.001 0.000 0.298 128 A C -0.931 176.645 177.584 -0.013 0.000 1.036 128 A CA -0.535 51.493 52.037 -0.015 0.000 0.701 128 A CB 2.380 21.370 19.000 -0.016 0.000 1.250 128 A HN 0.774 nan 8.150 nan 0.000 0.412 129 Q N 0.614 120.408 119.800 -0.011 0.000 2.389 129 Q HA 0.718 5.059 4.340 0.001 0.000 0.277 129 Q C 0.199 176.194 176.000 -0.008 0.000 1.082 129 Q CA 0.813 56.610 55.803 -0.009 0.000 0.810 129 Q CB 2.143 30.876 28.738 -0.008 0.000 1.374 129 Q HN 2.527 nan 8.270 nan 0.000 0.422 130 G N 1.461 110.257 108.800 -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 -1.093 173.803 174.900 -0.006 0.000 1.202 130 G CA -0.532 44.564 45.100 -0.007 0.000 1.061 130 G HN 0.638 nan 8.290 nan 0.000 0.563 131 Q N 0.325 120.121 119.800 -0.006 0.000 2.421 131 Q HA 0.474 4.814 4.340 0.001 0.000 0.255 131 Q C 1.814 177.810 176.000 -0.006 0.000 1.013 131 Q CA 0.183 55.983 55.803 -0.006 0.000 0.895 131 Q CB 1.143 29.878 28.738 -0.005 0.000 1.271 131 Q HN 1.252 nan 8.270 nan 0.000 0.460 132 A N 2.271 125.088 122.820 -0.006 0.000 1.927 132 A HA -0.239 4.081 4.320 0.001 0.000 0.220 132 A C 2.065 179.645 177.584 -0.007 0.000 1.185 132 A CA 2.438 54.471 52.037 -0.007 0.000 0.639 132 A CB -0.866 18.131 19.000 -0.006 0.000 0.820 132 A HN 0.846 nan 8.150 nan 0.000 0.451 133 T N -0.132 114.418 114.554 -0.006 0.000 2.759 133 T HA -0.150 4.200 4.350 0.001 0.000 0.269 133 T C 1.734 176.429 174.700 -0.007 0.000 1.042 133 T CA 1.780 63.876 62.100 -0.006 0.000 1.140 133 T CB -0.275 68.589 68.868 -0.006 0.000 0.864 133 T HN 0.718 nan 8.240 nan 0.000 0.455 134 E N 0.393 120.589 120.200 -0.007 0.000 2.107 134 E HA 0.022 4.373 4.350 0.001 0.000 0.191 134 E C 2.161 178.755 176.600 -0.010 0.000 0.982 134 E CA 0.711 57.106 56.400 -0.008 0.000 0.809 134 E CB -0.191 29.505 29.700 -0.008 0.000 0.756 134 E HN 0.465 nan 8.360 nan 0.000 0.459 135 I N 1.395 121.959 120.570 -0.010 0.000 2.361 135 I HA -0.251 3.920 4.170 0.001 0.000 0.251 135 I C 2.622 178.732 176.117 -0.012 0.000 1.133 135 I CA 1.109 62.402 61.300 -0.011 0.000 1.413 135 I CB -0.137 37.857 38.000 -0.011 0.000 1.073 135 I HN 0.138 nan 8.210 nan 0.000 0.424 136 E N 1.337 121.530 120.200 -0.011 0.000 2.106 136 E HA -0.209 4.142 4.350 0.001 0.000 0.192 136 E C 2.314 178.906 176.600 -0.012 0.000 0.984 136 E CA 1.062 57.455 56.400 -0.011 0.000 0.806 136 E CB 0.208 29.903 29.700 -0.009 0.000 0.750 136 E HN 0.301 nan 8.360 nan 0.000 0.458 137 I N 1.466 122.030 120.570 -0.011 0.000 2.163 137 I HA -0.246 3.924 4.170 0.001 0.000 0.243 137 I C 2.598 178.707 176.117 -0.014 0.000 1.085 137 I CA 1.446 62.739 61.300 -0.012 0.000 1.347 137 I CB -1.600 36.394 38.000 -0.010 0.000 1.044 137 I HN 0.184 nan 8.210 nan 0.000 0.408 138 A N 0.865 123.676 122.820 -0.015 0.000 1.902 138 A HA -0.116 4.205 4.320 0.001 0.000 0.217 138 A C 2.596 180.167 177.584 -0.022 0.000 1.181 138 A CA 2.056 54.082 52.037 -0.019 0.000 0.623 138 A CB -0.835 18.154 19.000 -0.019 0.000 0.818 138 A HN 0.425 nan 8.150 nan 0.000 0.443 139 A N -0.071 122.737 122.820 -0.020 0.000 1.883 139 A HA -0.212 4.108 4.320 0.001 0.000 0.217 139 A C 2.125 179.696 177.584 -0.022 0.000 1.186 139 A CA 1.957 53.981 52.037 -0.022 0.000 0.624 139 A CB -0.495 18.494 19.000 -0.018 0.000 0.822 139 A HN 0.550 nan 8.150 nan 0.000 0.444 140 K N -0.970 119.419 120.400 -0.018 0.000 2.097 140 K HA -0.150 4.170 4.320 0.001 0.000 0.206 140 K C 2.387 178.974 176.600 -0.021 0.000 1.049 140 K CA 1.409 57.685 56.287 -0.017 0.000 0.933 140 K CB -0.168 32.324 32.500 -0.014 0.000 0.717 140 K HN 0.519 nan 8.250 nan 0.000 0.442 141 R N 1.341 121.828 120.500 -0.022 0.000 2.070 141 R HA -0.087 4.254 4.340 0.001 0.000 0.232 141 R C 2.282 178.562 176.300 -0.033 0.000 1.138 141 R CA 1.364 57.449 56.100 -0.025 0.000 0.936 141 R CB -0.326 29.959 30.300 -0.024 0.000 0.839 141 R HN 0.162 nan 8.270 nan 0.000 0.429 142 I N 0.797 121.345 120.570 -0.037 0.000 2.286 142 I HA -0.257 3.913 4.170 0.001 0.000 0.248 142 I C 1.876 177.965 176.117 -0.047 0.000 1.115 142 I CA 1.134 62.406 61.300 -0.047 0.000 1.392 142 I CB 0.087 38.057 38.000 -0.048 0.000 1.065 142 I HN 0.326 nan 8.210 nan 0.000 0.418 143 L N -0.058 121.143 121.223 -0.038 0.000 2.093 143 L HA -0.215 4.126 4.340 0.001 0.000 0.208 143 L C 2.423 179.274 176.870 -0.032 0.000 1.085 143 L CA 1.040 55.859 54.840 -0.034 0.000 0.755 143 L CB -0.415 41.628 42.059 -0.026 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 L N -0.567 120.638 121.223 -0.030 0.000 2.093 144 L HA -0.217 4.123 4.340 0.001 0.000 0.208 144 L C 2.463 179.310 176.870 -0.038 0.000 1.085 144 L CA 1.132 55.956 54.840 -0.027 0.000 0.755 144 L CB -0.238 41.808 42.059 -0.022 0.000 0.904 144 L HN 0.288 nan 8.230 nan 0.000 0.435 145 L N -0.906 120.287 121.223 -0.051 0.000 2.093 145 L HA -0.211 4.129 4.340 0.001 0.000 0.208 145 L C 2.796 179.613 176.870 -0.089 0.000 1.085 145 L CA 0.935 55.729 54.840 -0.075 0.000 0.755 145 L CB -0.576 41.433 42.059 -0.084 0.000 0.904 145 L HN 0.275 nan 8.230 nan 0.000 0.435 146 R N 0.517 120.974 120.500 -0.072 0.000 2.081 146 R HA -0.187 4.153 4.340 0.001 0.000 0.235 146 R C 1.685 177.957 176.300 -0.047 0.000 1.131 146 R CA 2.088 58.148 56.100 -0.066 0.000 0.960 146 R CB -0.170 30.099 30.300 -0.052 0.000 0.856 146 R HN 0.349 nan 8.270 nan 0.000 0.436 147 D N -0.085 120.294 120.400 -0.035 0.000 2.097 147 D HA -0.140 4.500 4.640 0.001 0.000 0.197 147 D C 1.814 178.105 176.300 -0.015 0.000 0.984 147 D CA 1.249 55.238 54.000 -0.018 0.000 0.826 147 D CB -0.030 40.763 40.800 -0.013 0.000 0.973 147 D HN 0.152 nan 8.370 nan 0.000 0.460 148 K N 0.229 120.611 120.400 -0.030 0.000 2.063 148 K HA -0.108 4.213 4.320 0.001 0.000 0.208 148 K C 2.007 178.588 176.600 -0.033 0.000 1.048 148 K CA 0.875 57.147 56.287 -0.025 0.000 0.928 148 K CB -0.098 32.378 32.500 -0.040 0.000 0.713 148 K HN 0.116 nan 8.250 nan 0.000 0.442 149 L N 0.788 121.953 121.223 -0.097 0.000 2.027 149 L HA -0.187 4.153 4.340 0.001 0.000 0.206 149 L C 2.154 179.061 176.870 0.061 0.000 1.074 149 L CA 0.996 55.752 54.840 -0.140 0.000 0.745 149 L CB -0.621 41.243 42.059 -0.324 0.000 0.898 149 L HN 0.235 nan 8.230 nan 0.000 0.433 150 N N 0.456 119.173 118.700 0.028 0.000 2.149 150 N HA -0.179 4.561 4.740 0.001 0.000 0.188 150 N C 1.760 177.311 175.510 0.068 0.000 1.019 150 N CA 1.262 54.348 53.050 0.061 0.000 0.857 150 N CB -0.140 38.367 38.487 0.033 0.000 0.997 150 N HN 0.330 nan 8.380 nan 0.000 0.426 151 K N 0.281 120.712 120.400 0.052 0.000 2.026 151 K HA -0.021 4.300 4.320 0.001 0.000 0.208 151 K C 1.986 178.623 176.600 0.063 0.000 1.048 151 K CA 0.815 57.130 56.287 0.047 0.000 0.929 151 K CB -0.134 32.388 32.500 0.037 0.000 0.713 151 K HN -0.038 nan 8.250 nan 0.000 0.439 152 V N 1.997 121.969 119.914 0.097 0.000 2.343 152 V HA -0.236 3.884 4.120 0.001 0.000 0.247 152 V C 2.263 178.386 176.094 0.047 0.000 1.051 152 V CA 1.484 63.839 62.300 0.090 0.000 1.036 152 V CB -0.392 31.507 31.823 0.126 0.000 0.654 152 V HN 0.315 nan 8.190 nan 0.000 0.451 153 L N -0.093 121.201 121.223 0.118 0.000 2.042 153 L HA -0.232 4.108 4.340 0.001 0.000 0.210 153 L C 2.736 179.620 176.870 0.024 0.000 1.076 153 L CA 1.816 56.697 54.840 0.069 0.000 0.749 153 L CB -0.740 41.413 42.059 0.156 0.000 0.893 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 A N -0.011 122.827 122.820 0.030 0.000 1.883 154 A HA -0.247 4.074 4.320 0.001 0.000 0.217 154 A C 2.063 179.634 177.584 -0.021 0.000 1.186 154 A CA 1.881 53.915 52.037 -0.005 0.000 0.624 154 A CB -0.481 18.522 19.000 0.005 0.000 0.822 154 A HN 0.523 nan 8.150 nan 0.000 0.444 155 E N -0.641 119.557 120.200 -0.004 0.000 2.051 155 E HA -0.181 4.169 4.350 0.001 0.000 0.192 155 E C 2.229 178.815 176.600 -0.023 0.000 0.991 155 E CA 1.008 57.404 56.400 -0.007 0.000 0.799 155 E CB -0.219 29.490 29.700 0.016 0.000 0.748 155 E HN 0.349 nan 8.360 nan 0.000 0.449 156 R N 0.385 120.867 120.500 -0.031 0.000 2.115 156 R HA -0.062 4.279 4.340 0.001 0.000 0.230 156 R C 2.489 178.755 176.300 -0.057 0.000 1.111 156 R CA 1.748 57.819 56.100 -0.049 0.000 0.976 156 R CB -0.836 29.412 30.300 -0.086 0.000 0.870 156 R HN 0.399 nan 8.270 nan 0.000 0.445 157 T N -4.250 110.264 114.554 -0.066 0.000 3.010 157 T HA 0.212 4.562 4.350 0.001 0.000 0.252 157 T C 1.528 176.155 174.700 -0.122 0.000 1.047 157 T CA 0.973 63.013 62.100 -0.100 0.000 1.140 157 T CB 0.424 69.202 68.868 -0.151 0.000 0.885 157 T HN 0.337 nan 8.240 nan 0.000 0.464 158 G N 0.838 109.575 108.800 -0.105 0.000 2.195 158 G HA2 -0.182 3.778 3.960 0.001 0.000 0.224 158 G HA3 -0.182 3.778 3.960 0.001 0.000 0.224 158 G C 0.013 174.841 174.900 -0.119 0.000 0.990 158 G CA -0.194 44.848 45.100 -0.096 0.000 0.639 158 G HN 0.624 nan 8.290 nan 0.000 0.514 159 Q N 1.538 121.233 119.800 -0.175 0.000 2.373 159 Q HA 0.358 4.698 4.340 0.001 0.000 0.255 159 Q C -2.123 173.820 176.000 -0.095 0.000 0.980 159 Q CA -1.186 54.503 55.803 -0.190 0.000 0.882 159 Q CB 1.188 29.730 28.738 -0.326 0.000 1.249 159 Q HN 0.385 nan 8.270 nan 0.000 0.438 160 P HA -0.017 nan 4.420 nan 0.000 0.274 160 P C 0.753 178.045 177.300 -0.014 0.000 1.231 160 P CA -0.360 62.721 63.100 -0.031 0.000 0.790 160 P CB 0.820 32.507 31.700 -0.022 0.000 0.951 161 L N 2.572 123.794 121.223 -0.002 0.000 2.021 161 L HA -0.236 4.105 4.340 0.001 0.000 0.215 161 L C 2.347 179.228 176.870 0.019 0.000 1.074 161 L CA 2.157 57.004 54.840 0.012 0.000 0.760 161 L CB -1.438 40.628 42.059 0.011 0.000 0.889 161 L HN 0.373 nan 8.230 nan 0.000 0.433 162 E N -1.162 119.046 120.200 0.014 0.000 2.130 162 E HA -0.201 4.150 4.350 0.001 0.000 0.196 162 E C 2.120 178.738 176.600 0.030 0.000 0.998 162 E CA 1.590 58.001 56.400 0.018 0.000 0.806 162 E CB -0.205 29.503 29.700 0.012 0.000 0.738 162 E HN 0.421 nan 8.360 nan 0.000 0.459 163 V N 0.495 120.427 119.914 0.031 0.000 2.379 163 V HA -0.218 3.902 4.120 0.001 0.000 0.245 163 V C 2.105 178.261 176.094 0.104 0.000 1.044 163 V CA 1.136 63.472 62.300 0.059 0.000 1.036 163 V CB -0.340 31.503 31.823 0.034 0.000 0.664 163 V HN 0.318 nan 8.190 nan 0.000 0.453 164 I N 0.339 120.963 120.570 0.090 0.000 2.179 164 I HA -0.205 3.965 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 1.610 62.984 61.300 0.124 0.000 1.357 164 I CB -1.301 36.756 38.000 0.094 0.000 1.051 164 I HN 0.475 nan 8.210 nan 0.000 0.409 165 E N 0.277 120.511 120.200 0.056 0.000 2.058 165 E HA -0.263 4.087 4.350 0.001 0.000 0.194 165 E C 2.352 178.973 176.600 0.034 0.000 0.997 165 E CA 1.204 57.625 56.400 0.036 0.000 0.801 165 E CB -0.246 29.468 29.700 0.023 0.000 0.746 165 E HN 0.400 nan 8.360 nan 0.000 0.450 166 R N 0.881 121.406 120.500 0.041 0.000 2.066 166 R HA -0.147 4.193 4.340 0.001 0.000 0.232 166 R C 1.449 177.771 176.300 0.037 0.000 1.131 166 R CA 1.771 57.893 56.100 0.036 0.000 0.955 166 R CB 0.006 30.330 30.300 0.041 0.000 0.851 166 R HN 0.054 nan 8.270 nan 0.000 0.432 167 D N -0.608 119.828 120.400 0.060 0.000 2.310 167 D HA -0.090 4.550 4.640 0.001 0.000 0.212 167 D C 1.339 177.639 176.300 -0.000 0.000 0.965 167 D CA 1.522 55.542 54.000 0.034 0.000 0.879 167 D CB 0.112 40.959 40.800 0.079 0.000 0.921 167 D HN 0.438 nan 8.370 nan 0.000 0.510 168 T N -3.156 111.412 114.554 0.023 0.000 3.105 168 T HA 0.056 4.406 4.350 0.001 0.000 0.253 168 T C 1.279 175.987 174.700 0.013 0.000 1.047 168 T CA -0.175 61.937 62.100 0.020 0.000 0.944 168 T CB 0.394 69.288 68.868 0.042 0.000 1.016 168 T HN -0.172 nan 8.240 nan 0.000 0.544 169 D N 1.972 122.375 120.400 0.006 0.000 2.149 169 D HA -0.084 4.557 4.640 0.001 0.000 0.198 169 D C 0.953 177.248 176.300 -0.009 0.000 0.990 169 D CA 1.075 55.073 54.000 -0.004 0.000 0.839 169 D CB 0.298 41.098 40.800 0.001 0.000 0.948 169 D HN 0.478 nan 8.370 nan 0.000 0.460 170 R N -0.230 120.270 120.500 0.001 0.000 2.888 170 R HA 0.305 4.646 4.340 0.001 0.000 0.264 170 R C -1.065 175.241 176.300 0.010 0.000 1.045 170 R CA -0.937 55.167 56.100 0.008 0.000 0.962 170 R CB 0.623 30.933 30.300 0.016 0.000 1.210 170 R HN -0.079 nan 8.270 nan 0.000 0.479 171 D N 1.755 122.169 120.400 0.023 0.000 2.520 171 D HA -0.061 4.580 4.640 0.001 0.000 0.243 171 D C -0.299 175.905 176.300 -0.159 0.000 1.160 171 D CA 0.968 54.917 54.000 -0.085 0.000 0.877 171 D CB 0.154 40.928 40.800 -0.043 0.000 1.150 171 D HN 0.372 nan 8.370 nan 0.000 0.494 172 N N 3.069 121.593 118.700 -0.293 0.000 2.626 172 N HA 0.170 4.910 4.740 0.001 0.000 0.242 172 N C -0.999 174.317 175.510 -0.323 0.000 1.005 172 N CA -0.588 52.331 53.050 -0.217 0.000 0.905 172 N CB 0.337 38.715 38.487 -0.181 0.000 1.128 172 N HN 0.064 nan 8.380 nan 0.000 0.512 173 F N 2.310 122.220 119.950 -0.066 0.000 2.427 173 F HA 0.353 4.880 4.527 -0.000 0.000 0.352 173 F C 0.638 176.394 175.800 -0.074 0.000 1.100 173 F CA -0.121 57.840 58.000 -0.065 0.000 1.191 173 F CB 1.044 40.018 39.000 -0.043 0.000 1.128 173 F HN 0.137 nan 8.300 nan 0.000 0.533 174 K N 1.622 122.073 120.400 0.085 0.000 2.422 174 K HA 0.460 4.780 4.320 0.001 0.000 0.251 174 K C -0.529 176.099 176.600 0.047 0.000 0.933 174 K CA -0.925 55.377 56.287 0.025 0.000 0.798 174 K CB 2.139 34.603 32.500 -0.059 0.000 1.238 174 K HN 0.678 nan 8.250 nan 0.000 0.428 175 S N 0.600 116.321 115.700 0.036 0.000 2.634 175 S HA 0.270 4.740 4.470 0.001 0.000 0.261 175 S C 1.251 175.869 174.600 0.030 0.000 1.271 175 S CA -0.121 58.099 58.200 0.033 0.000 0.985 175 S CB 1.364 64.579 63.200 0.025 0.000 0.968 175 S HN 0.698 nan 8.310 nan 0.000 0.568 176 A N 0.688 123.526 122.820 0.029 0.000 1.933 176 A HA -0.050 4.271 4.320 0.001 0.000 0.218 176 A C 1.977 179.580 177.584 0.032 0.000 1.175 176 A CA 1.742 53.797 52.037 0.031 0.000 0.628 176 A CB -1.205 17.813 19.000 0.031 0.000 0.814 176 A HN 0.881 nan 8.150 nan 0.000 0.444 177 E N 0.435 120.653 120.200 0.029 0.000 2.051 177 E HA -0.168 4.182 4.350 0.001 0.000 0.192 177 E C 1.879 178.501 176.600 0.038 0.000 0.991 177 E CA 1.633 58.052 56.400 0.030 0.000 0.799 177 E CB -0.337 29.378 29.700 0.025 0.000 0.748 177 E HN 0.774 nan 8.360 nan 0.000 0.449 178 E N 0.287 120.509 120.200 0.036 0.000 2.150 178 E HA -0.100 4.251 4.350 0.001 0.000 0.193 178 E C 2.013 178.652 176.600 0.064 0.000 0.985 178 E CA 0.842 57.268 56.400 0.043 0.000 0.814 178 E CB -0.136 29.575 29.700 0.018 0.000 0.752 178 E HN 0.277 nan 8.360 nan 0.000 0.466 179 A N 1.242 124.092 122.820 0.050 0.000 1.930 179 A HA -0.148 4.172 4.320 0.001 0.000 0.217 179 A C 2.151 179.790 177.584 0.092 0.000 1.175 179 A CA 0.873 52.952 52.037 0.069 0.000 0.627 179 A CB -0.442 18.584 19.000 0.042 0.000 0.815 179 A HN 0.212 nan 8.150 nan 0.000 0.443 180 L N 0.369 121.628 121.223 0.060 0.000 2.017 180 L HA -0.149 4.192 4.340 0.001 0.000 0.208 180 L C 2.226 179.128 176.870 0.053 0.000 1.073 180 L CA 2.397 57.263 54.840 0.042 0.000 0.745 180 L CB -0.653 41.424 42.059 0.029 0.000 0.894 180 L HN 0.451 nan 8.230 nan 0.000 0.432 181 E N -1.347 118.896 120.200 0.071 0.000 2.204 181 E HA -0.275 4.075 4.350 0.001 0.000 0.195 181 E C 2.032 178.695 176.600 0.106 0.000 0.990 181 E CA 1.310 57.755 56.400 0.074 0.000 0.821 181 E CB -0.520 29.228 29.700 0.079 0.000 0.750 181 E HN 0.610 nan 8.360 nan 0.000 0.477 182 Y N 0.677 120.974 120.300 -0.005 0.000 2.475 182 Y HA 0.121 4.672 4.550 0.001 0.000 0.289 182 Y C 1.557 177.449 175.900 -0.013 0.000 1.121 182 Y CA 1.183 59.279 58.100 -0.006 0.000 1.257 182 Y CB 0.437 38.894 38.460 -0.004 0.000 1.026 182 Y HN 0.178 nan 8.280 nan 0.000 0.555 183 G N -0.452 108.370 108.800 0.037 0.000 2.134 183 G HA2 -0.252 3.709 3.960 0.001 0.000 0.209 183 G HA3 -0.252 3.709 3.960 0.001 0.000 0.209 183 G C 0.851 175.755 174.900 0.007 0.000 0.993 183 G CA 0.373 45.456 45.100 -0.029 0.000 0.669 183 G HN 0.393 nan 8.290 nan 0.000 0.519 184 L N 0.002 121.273 121.223 0.079 0.000 2.209 184 L HA 0.383 4.724 4.340 0.001 0.000 0.207 184 L C 1.748 178.622 176.870 0.008 0.000 1.094 184 L CA 1.386 56.263 54.840 0.062 0.000 0.790 184 L CB -0.150 41.971 42.059 0.103 0.000 0.932 184 L HN 0.625 nan 8.230 nan 0.000 0.447 185 I N -5.706 114.864 120.570 0.001 0.000 3.108 185 I HA 0.370 4.541 4.170 0.001 0.000 0.312 185 I C -0.337 175.740 176.117 -0.067 0.000 1.095 185 I CA -0.784 60.491 61.300 -0.041 0.000 1.000 185 I CB 1.899 39.888 38.000 -0.018 0.000 1.229 185 I HN -0.206 nan 8.210 nan 0.000 0.454 186 D N 0.720 121.038 120.400 -0.137 0.000 2.422 186 D HA 0.157 4.798 4.640 0.001 0.000 0.218 186 D C 0.026 176.260 176.300 -0.110 0.000 1.047 186 D CA 0.730 54.649 54.000 -0.136 0.000 0.885 186 D CB 1.108 41.790 40.800 -0.197 0.000 1.035 186 D HN 0.483 nan 8.370 nan 0.000 0.502 187 K N 0.607 120.936 120.400 -0.119 0.000 2.546 187 K HA 0.411 4.731 4.320 0.001 0.000 0.264 187 K C -1.748 174.913 176.600 0.101 0.000 0.937 187 K CA -0.541 55.749 56.287 0.005 0.000 0.833 187 K CB 2.228 34.759 32.500 0.053 0.000 1.378 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 5.052 125.680 120.570 0.098 0.000 2.321 188 I HA 0.240 4.410 4.170 0.001 0.000 0.291 188 I C -0.109 176.068 176.117 0.099 0.000 0.998 188 I CA -0.897 60.460 61.300 0.095 0.000 1.227 188 I CB 1.146 39.178 38.000 0.054 0.000 1.368 188 I HN 0.422 nan 8.210 nan 0.000 0.466 189 L N 6.614 127.893 121.223 0.093 0.000 2.410 189 L HA 0.189 4.529 4.340 0.001 0.000 0.273 189 L C 1.173 178.048 176.870 0.010 0.000 1.152 189 L CA 0.157 55.016 54.840 0.031 0.000 0.855 189 L CB 0.762 42.798 42.059 -0.038 0.000 1.129 189 L HN 0.780 nan 8.230 nan 0.000 0.463 190 T N -1.530 113.027 114.554 0.004 0.000 3.447 190 T HA 0.446 4.797 4.350 0.001 0.000 0.218 190 T C 0.453 175.148 174.700 -0.008 0.000 0.972 190 T CA 0.462 62.562 62.100 0.001 0.000 1.264 190 T CB 0.240 69.113 68.868 0.009 0.000 1.284 190 T HN 0.740 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.066 119.070 -0.006 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496