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_N 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 0.000 176.280 176.300 -0.033 0.000 2.045 18 D CA 0.000 54.003 54.000 0.005 0.000 0.868 18 D CB 0.000 40.830 40.800 0.050 0.000 0.688 19 I N 3.466 123.964 120.570 -0.120 0.000 2.286 19 I HA -0.135 4.035 4.170 0.001 0.000 0.248 19 I C 1.071 177.049 176.117 -0.231 0.000 1.115 19 I CA 1.695 62.861 61.300 -0.223 0.000 1.392 19 I CB -0.286 37.490 38.000 -0.374 0.000 1.065 19 I HN 0.577 nan 8.210 nan 0.000 0.418 20 Y N -0.582 119.724 120.300 0.010 0.000 2.263 20 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 20 Y C 2.957 178.855 175.900 -0.003 0.000 1.130 20 Y CA 1.493 59.596 58.100 0.005 0.000 1.179 20 Y CB -1.245 37.218 38.460 0.006 0.000 0.998 20 Y HN 0.176 nan 8.280 nan 0.000 0.532 21 S N -0.077 115.702 115.700 0.132 0.000 2.419 21 S HA -0.215 4.255 4.470 0.001 0.000 0.233 21 S C 2.244 176.873 174.600 0.047 0.000 1.016 21 S CA 1.307 59.550 58.200 0.072 0.000 0.974 21 S CB -0.166 63.061 63.200 0.045 0.000 0.786 21 S HN 0.337 nan 8.310 nan 0.000 0.492 22 R N 1.110 121.626 120.500 0.026 0.000 2.073 22 R HA 0.196 4.536 4.340 0.001 0.000 0.229 22 R C 2.102 178.411 176.300 0.015 0.000 1.120 22 R CA 1.411 57.517 56.100 0.011 0.000 0.967 22 R CB -0.864 29.428 30.300 -0.014 0.000 0.862 22 R HN 0.479 nan 8.270 nan 0.000 0.436 23 L N 0.082 121.317 121.223 0.019 0.000 2.141 23 L HA -0.107 4.233 4.340 0.001 0.000 0.209 23 L C 2.129 179.002 176.870 0.005 0.000 1.094 23 L CA 0.656 55.500 54.840 0.007 0.000 0.763 23 L CB -0.522 41.551 42.059 0.023 0.000 0.908 23 L HN 0.221 nan 8.230 nan 0.000 0.437 24 L N 0.154 121.401 121.223 0.040 0.000 2.141 24 L HA -0.167 4.174 4.340 0.001 0.000 0.209 24 L C 2.336 179.250 176.870 0.073 0.000 1.094 24 L CA 1.693 56.568 54.840 0.058 0.000 0.763 24 L CB -0.421 41.685 42.059 0.078 0.000 0.908 24 L HN -0.012 nan 8.230 nan 0.000 0.437 25 K N -0.143 120.294 120.400 0.061 0.000 2.280 25 K HA -0.080 4.240 4.320 0.001 0.000 0.202 25 K C 1.015 177.634 176.600 0.033 0.000 1.047 25 K CA 1.130 57.453 56.287 0.060 0.000 0.942 25 K CB -0.210 32.316 32.500 0.044 0.000 0.739 25 K HN 0.386 nan 8.250 nan 0.000 0.457 26 D N 0.130 120.538 120.400 0.014 0.000 2.525 26 D HA 0.121 4.761 4.640 0.001 0.000 0.229 26 D C -0.703 175.586 176.300 -0.019 0.000 1.202 26 D CA -0.015 53.984 54.000 -0.003 0.000 0.828 26 D CB 0.334 41.131 40.800 -0.006 0.000 1.008 26 D HN 0.066 nan 8.370 nan 0.000 0.493 27 R N 0.260 120.755 120.500 -0.009 0.000 3.422 27 R HA -0.159 4.181 4.340 0.001 0.000 0.267 27 R C -0.346 175.912 176.300 -0.070 0.000 1.074 27 R CA 0.576 56.663 56.100 -0.021 0.000 0.718 27 R CB -2.014 28.273 30.300 -0.022 0.000 1.157 27 R HN 0.316 nan 8.270 nan 0.000 0.440 28 I N 1.340 121.847 120.570 -0.106 0.000 2.410 28 I HA 0.394 4.564 4.170 0.001 0.000 0.286 28 I C 0.387 176.400 176.117 -0.174 0.000 1.009 28 I CA -0.809 60.338 61.300 -0.255 0.000 1.111 28 I CB 1.626 39.376 38.000 -0.417 0.000 1.262 28 I HN 0.036 nan 8.210 nan 0.000 0.443 29 I N 6.204 126.680 120.570 -0.156 0.000 2.377 29 I HA 0.373 4.544 4.170 0.001 0.000 0.293 29 I C -0.160 175.929 176.117 -0.048 0.000 0.987 29 I CA -0.576 60.689 61.300 -0.060 0.000 1.185 29 I CB 1.656 39.649 38.000 -0.011 0.000 1.341 29 I HN 0.405 nan 8.210 nan 0.000 0.455 30 M N 6.911 126.508 119.600 -0.005 0.000 2.088 30 M HA 0.284 4.764 4.480 0.001 0.000 0.346 30 M C -1.016 175.283 176.300 -0.002 0.000 1.111 30 M CA -0.849 54.477 55.300 0.043 0.000 1.017 30 M CB 1.271 33.912 32.600 0.068 0.000 1.568 30 M HN 0.323 nan 8.290 nan 0.000 0.445 31 L N 5.081 126.335 121.223 0.051 0.000 2.360 31 L HA 0.561 4.901 4.340 0.001 0.000 0.265 31 L C 0.368 177.260 176.870 0.036 0.000 1.066 31 L CA 0.299 55.157 54.840 0.030 0.000 0.929 31 L CB 0.487 42.580 42.059 0.058 0.000 1.306 31 L HN 0.761 nan 8.230 nan 0.000 0.434 32 G N 2.019 110.818 108.800 -0.003 0.000 4.547 32 G HA2 0.462 4.422 3.960 0.001 0.000 0.301 32 G HA3 0.462 4.422 3.960 0.001 0.000 0.301 32 G C -0.311 174.589 174.900 -0.001 0.000 1.240 32 G CA 0.459 45.568 45.100 0.015 0.000 0.970 32 G HN 0.713 nan 8.290 nan 0.000 0.574 33 S N -1.332 114.368 115.700 -0.001 0.000 2.615 33 S HA 0.786 5.256 4.470 0.001 0.000 0.269 33 S C -0.046 174.560 174.600 0.010 0.000 1.161 33 S CA -0.212 57.988 58.200 -0.000 0.000 0.817 33 S CB 1.293 64.482 63.200 -0.019 0.000 1.131 33 S HN 1.094 nan 8.310 nan 0.000 0.467 34 A N 0.870 123.697 122.820 0.012 0.000 2.507 34 A HA 0.503 4.824 4.320 0.001 0.000 0.235 34 A C 0.180 177.772 177.584 0.014 0.000 1.070 34 A CA -0.290 51.757 52.037 0.017 0.000 0.768 34 A CB -0.617 18.393 19.000 0.017 0.000 1.011 34 A HN 0.788 nan 8.150 nan 0.000 0.502 35 I N 2.445 123.026 120.570 0.019 0.000 2.312 35 I HA 0.270 4.440 4.170 0.001 0.000 0.291 35 I C -0.410 175.715 176.117 0.013 0.000 1.031 35 I CA -0.360 60.951 61.300 0.019 0.000 1.293 35 I CB 0.647 38.666 38.000 0.031 0.000 1.403 35 I HN 0.810 nan 8.210 nan 0.000 0.484 36 D N 3.605 124.010 120.400 0.008 0.000 2.533 36 D HA 0.202 4.842 4.640 0.001 0.000 0.247 36 D C 0.265 176.567 176.300 0.004 0.000 1.056 36 D CA -0.658 53.344 54.000 0.004 0.000 1.054 36 D CB 0.938 41.739 40.800 0.001 0.000 1.400 36 D HN 0.202 nan 8.370 nan 0.000 0.533 37 D N -0.343 120.057 120.400 0.001 0.000 2.158 37 D HA -0.169 4.471 4.640 0.001 0.000 0.197 37 D C 1.353 177.652 176.300 -0.002 0.000 0.995 37 D CA 1.118 55.118 54.000 0.001 0.000 0.846 37 D CB -0.042 40.757 40.800 -0.002 0.000 0.941 37 D HN 0.331 nan 8.370 nan 0.000 0.456 38 N N 0.094 118.791 118.700 -0.005 0.000 2.039 38 N HA -0.109 4.632 4.740 0.001 0.000 0.193 38 N C 2.093 177.597 175.510 -0.010 0.000 1.044 38 N CA 0.672 53.717 53.050 -0.009 0.000 0.847 38 N CB -0.541 37.939 38.487 -0.012 0.000 1.030 38 N HN 0.072 nan 8.380 nan 0.000 0.422 39 V N 1.948 121.856 119.914 -0.009 0.000 2.282 39 V HA -0.258 3.863 4.120 0.001 0.000 0.249 39 V C 2.481 178.575 176.094 -0.000 0.000 1.057 39 V CA 1.979 64.272 62.300 -0.011 0.000 1.032 39 V CB -1.093 30.726 31.823 -0.007 0.000 0.645 39 V HN 0.321 nan 8.190 nan 0.000 0.447 40 A N 0.521 123.346 122.820 0.009 0.000 1.883 40 A HA -0.260 4.061 4.320 0.001 0.000 0.217 40 A C 2.057 179.650 177.584 0.014 0.000 1.186 40 A CA 2.207 54.255 52.037 0.020 0.000 0.624 40 A CB -0.729 18.285 19.000 0.023 0.000 0.822 40 A HN 0.615 nan 8.150 nan 0.000 0.444 41 N N -0.142 118.560 118.700 0.005 0.000 2.223 41 N HA -0.111 4.629 4.740 0.001 0.000 0.185 41 N C 2.006 177.514 175.510 -0.002 0.000 1.016 41 N CA 1.436 54.486 53.050 0.000 0.000 0.863 41 N CB -0.494 37.990 38.487 -0.006 0.000 0.983 41 N HN 0.507 nan 8.380 nan 0.000 0.429 42 S N 0.749 116.444 115.700 -0.008 0.000 2.345 42 S HA 0.004 4.475 4.470 0.001 0.000 0.220 42 S C 1.910 176.509 174.600 -0.003 0.000 1.031 42 S CA 0.490 58.681 58.200 -0.015 0.000 0.996 42 S CB -0.076 63.108 63.200 -0.027 0.000 0.882 42 S HN 0.077 nan 8.310 nan 0.000 0.445 43 I N 1.787 122.360 120.570 0.006 0.000 2.163 43 I HA -0.111 4.060 4.170 0.001 0.000 0.243 43 I C 2.455 178.593 176.117 0.035 0.000 1.085 43 I CA 1.068 62.380 61.300 0.021 0.000 1.347 43 I CB -1.661 36.358 38.000 0.031 0.000 1.044 43 I HN 0.210 nan 8.210 nan 0.000 0.408 44 V N 0.711 120.645 119.914 0.032 0.000 2.295 44 V HA -0.261 3.860 4.120 0.001 0.000 0.246 44 V C 2.647 178.766 176.094 0.042 0.000 1.049 44 V CA 2.050 64.371 62.300 0.035 0.000 1.024 44 V CB -0.703 31.133 31.823 0.021 0.000 0.648 44 V HN 0.378 nan 8.190 nan 0.000 0.447 45 S N -0.724 114.995 115.700 0.031 0.000 2.368 45 S HA -0.276 4.194 4.470 0.001 0.000 0.225 45 S C 1.983 176.636 174.600 0.089 0.000 1.030 45 S CA 1.631 59.855 58.200 0.041 0.000 0.999 45 S CB -0.331 62.871 63.200 0.003 0.000 0.844 45 S HN 0.663 nan 8.310 nan 0.000 0.459 46 Q N 0.555 120.398 119.800 0.073 0.000 2.084 46 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 46 Q C 2.222 178.323 176.000 0.168 0.000 0.978 46 Q CA 1.120 56.999 55.803 0.126 0.000 0.844 46 Q CB -0.386 28.394 28.738 0.069 0.000 0.898 46 Q HN 0.471 nan 8.270 nan 0.000 0.426 47 L N 0.230 121.518 121.223 0.107 0.000 2.017 47 L HA -0.216 4.125 4.340 0.001 0.000 0.208 47 L C 2.302 179.234 176.870 0.103 0.000 1.073 47 L CA 1.017 55.911 54.840 0.090 0.000 0.745 47 L CB -0.395 41.707 42.059 0.072 0.000 0.894 47 L HN 0.268 nan 8.230 nan 0.000 0.432 48 L N -1.547 119.747 121.223 0.118 0.000 2.093 48 L HA -0.232 4.109 4.340 0.001 0.000 0.208 48 L C 2.541 179.494 176.870 0.138 0.000 1.085 48 L CA 1.056 55.968 54.840 0.121 0.000 0.755 48 L CB -0.566 41.553 42.059 0.100 0.000 0.904 48 L HN 0.175 nan 8.230 nan 0.000 0.435 49 F N 1.044 121.007 119.950 0.021 0.000 2.051 49 F HA -0.223 4.305 4.527 0.001 0.000 0.296 49 F C 2.225 178.034 175.800 0.015 0.000 1.122 49 F CA 1.592 59.601 58.000 0.015 0.000 1.201 49 F CB -0.377 38.629 39.000 0.009 0.000 0.978 49 F HN -0.155 nan 8.300 nan 0.000 0.472 50 L N 0.060 121.241 121.223 -0.070 0.000 2.079 50 L HA -0.223 4.118 4.340 0.001 0.000 0.210 50 L C 2.752 179.530 176.870 -0.154 0.000 1.081 50 L CA 1.240 55.975 54.840 -0.174 0.000 0.752 50 L CB -1.300 40.754 42.059 -0.008 0.000 0.896 50 L HN 0.297 nan 8.230 nan 0.000 0.433 51 A N -0.119 122.661 122.820 -0.066 0.000 1.969 51 A HA -0.083 4.237 4.320 0.001 0.000 0.218 51 A C 2.518 180.059 177.584 -0.071 0.000 1.169 51 A CA 1.537 53.548 52.037 -0.043 0.000 0.635 51 A CB -0.506 18.505 19.000 0.018 0.000 0.810 51 A HN 0.401 nan 8.150 nan 0.000 0.445 52 A N -0.243 122.516 122.820 -0.101 0.000 1.897 52 A HA -0.107 4.214 4.320 0.001 0.000 0.215 52 A C 1.922 179.407 177.584 -0.164 0.000 1.181 52 A CA 1.461 53.436 52.037 -0.103 0.000 0.620 52 A CB -0.432 18.520 19.000 -0.079 0.000 0.821 52 A HN 0.593 nan 8.150 nan 0.000 0.443 53 E N -1.006 119.017 120.200 -0.294 0.000 2.106 53 E HA -0.118 4.232 4.350 0.001 0.000 0.192 53 E C -0.267 176.238 176.600 -0.157 0.000 0.984 53 E CA 1.094 57.331 56.400 -0.273 0.000 0.806 53 E CB 0.162 29.612 29.700 -0.417 0.000 0.750 53 E HN 0.479 nan 8.360 nan 0.000 0.458 54 D N -1.464 118.856 120.400 -0.134 0.000 2.354 54 D HA 0.048 4.689 4.640 0.001 0.000 0.230 54 D C -2.375 173.883 176.300 -0.070 0.000 1.361 54 D CA -1.434 52.515 54.000 -0.086 0.000 0.992 54 D CB 1.361 42.116 40.800 -0.075 0.000 1.409 54 D HN -0.158 nan 8.370 nan 0.000 0.573 55 P HA 0.018 nan 4.420 nan 0.000 0.247 55 P C 0.532 177.804 177.300 -0.047 0.000 1.225 55 P CA 0.442 63.510 63.100 -0.052 0.000 0.768 55 P CB 0.876 32.545 31.700 -0.052 0.000 1.020 56 E N 0.372 120.547 120.200 -0.042 0.000 2.207 56 E HA 0.101 4.451 4.350 0.001 0.000 0.197 56 E C 0.637 177.220 176.600 -0.027 0.000 0.914 56 E CA 0.346 56.726 56.400 -0.034 0.000 0.914 56 E CB -0.281 29.401 29.700 -0.030 0.000 0.893 56 E HN 0.313 nan 8.360 nan 0.000 0.479 57 K N 2.957 123.340 120.400 -0.028 0.000 2.472 57 K HA -0.006 4.315 4.320 0.001 0.000 0.280 57 K C 0.643 177.233 176.600 -0.017 0.000 1.028 57 K CA 0.141 56.415 56.287 -0.021 0.000 1.045 57 K CB 0.363 32.847 32.500 -0.025 0.000 0.902 57 K HN 0.219 nan 8.250 nan 0.000 0.478 58 E N 3.340 123.537 120.200 -0.004 0.000 2.409 58 E HA 0.140 4.490 4.350 0.001 0.000 0.257 58 E C -0.481 176.121 176.600 0.004 0.000 1.150 58 E CA -0.250 56.153 56.400 0.005 0.000 0.942 58 E CB 0.600 30.314 29.700 0.023 0.000 0.979 58 E HN 0.369 nan 8.360 nan 0.000 0.447 59 I N 1.072 121.649 120.570 0.010 0.000 2.603 59 I HA 0.223 4.393 4.170 0.001 0.000 0.300 59 I C -0.556 175.572 176.117 0.018 0.000 1.017 59 I CA -1.010 60.292 61.300 0.004 0.000 1.098 59 I CB 2.231 40.233 38.000 0.005 0.000 1.279 59 I HN 0.433 nan 8.210 nan 0.000 0.437 60 S N 5.227 120.917 115.700 -0.017 0.000 2.449 60 S HA 0.504 4.975 4.470 0.001 0.000 0.310 60 S C -0.759 173.807 174.600 -0.057 0.000 1.096 60 S CA -0.419 57.782 58.200 0.001 0.000 1.095 60 S CB 1.351 64.537 63.200 -0.023 0.000 1.007 60 S HN 0.350 nan 8.310 nan 0.000 0.474 61 L N 5.572 126.843 121.223 0.080 0.000 2.277 61 L HA 0.488 4.828 4.340 0.001 0.000 0.284 61 L C -1.561 175.476 176.870 0.278 0.000 1.028 61 L CA -0.400 54.499 54.840 0.098 0.000 0.835 61 L CB -0.027 42.092 42.059 0.100 0.000 1.215 61 L HN 0.498 nan 8.230 nan 0.000 0.425 62 Y N 5.846 126.186 120.300 0.067 0.000 2.359 62 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 62 Y C 0.308 176.245 175.900 0.061 0.000 1.058 62 Y CA -0.964 57.176 58.100 0.067 0.000 1.244 62 Y CB 0.674 39.177 38.460 0.070 0.000 1.187 62 Y HN 0.414 nan 8.280 nan 0.000 0.510 63 I N 3.634 124.327 120.570 0.206 0.000 2.406 63 I HA 0.291 4.461 4.170 0.001 0.000 0.290 63 I C -0.279 175.893 176.117 0.090 0.000 0.999 63 I CA -0.655 60.723 61.300 0.130 0.000 1.124 63 I CB 1.714 39.780 38.000 0.109 0.000 1.289 63 I HN 0.472 nan 8.210 nan 0.000 0.441 64 N N 3.901 122.649 118.700 0.080 0.000 2.751 64 N HA 0.225 4.966 4.740 0.001 0.000 0.234 64 N C -1.622 173.919 175.510 0.052 0.000 1.403 64 N CA -0.138 52.949 53.050 0.061 0.000 0.747 64 N CB 1.122 39.648 38.487 0.064 0.000 1.326 64 N HN 0.577 nan 8.380 nan 0.000 0.532 65 S N 1.409 117.138 115.700 0.048 0.000 2.549 65 S HA 0.640 5.110 4.470 0.001 0.000 0.280 65 S C -2.313 172.307 174.600 0.034 0.000 1.109 65 S CA -1.340 56.884 58.200 0.040 0.000 0.905 65 S CB 1.673 64.899 63.200 0.043 0.000 1.081 65 S HN 0.278 nan 8.310 nan 0.000 0.477 66 P HA 0.294 nan 4.420 nan 0.000 0.251 66 P C 0.863 178.170 177.300 0.012 0.000 1.223 66 P CA 0.876 63.991 63.100 0.024 0.000 0.796 66 P CB -0.071 31.651 31.700 0.035 0.000 1.068 67 G N -1.044 107.769 108.800 0.023 0.000 2.416 67 G HA2 0.281 4.241 3.960 0.001 0.000 0.203 67 G HA3 0.281 4.241 3.960 0.001 0.000 0.203 67 G C -0.203 174.716 174.900 0.031 0.000 1.227 67 G CA -0.252 44.865 45.100 0.028 0.000 1.041 67 G HN 0.597 nan 8.290 nan 0.000 0.546 68 G N -1.616 107.203 108.800 0.032 0.000 2.491 68 G HA2 0.570 4.531 3.960 0.001 0.000 0.183 68 G HA3 0.570 4.531 3.960 0.001 0.000 0.183 68 G C 0.266 175.172 174.900 0.010 0.000 1.221 68 G CA 0.987 46.100 45.100 0.022 0.000 0.996 68 G HN 2.304 nan 8.290 nan 0.000 0.474 69 S N -0.148 115.554 115.700 0.003 0.000 2.552 69 S HA 0.250 4.721 4.470 0.001 0.000 0.289 69 S C 1.791 176.378 174.600 -0.022 0.000 1.304 69 S CA 0.154 58.348 58.200 -0.009 0.000 1.063 69 S CB 0.012 63.209 63.200 -0.006 0.000 0.848 69 S HN 0.492 nan 8.310 nan 0.000 0.499 70 I N 3.840 124.383 120.570 -0.045 0.000 2.252 70 I HA -0.145 4.025 4.170 0.001 0.000 0.245 70 I C 2.700 178.779 176.117 -0.063 0.000 1.102 70 I CA 1.567 62.818 61.300 -0.082 0.000 1.385 70 I CB -0.788 37.149 38.000 -0.105 0.000 1.064 70 I HN 0.865 nan 8.210 nan 0.000 0.414 71 T N -0.804 113.727 114.554 -0.037 0.000 2.915 71 T HA -0.039 4.312 4.350 0.001 0.000 0.269 71 T C 1.921 176.623 174.700 0.004 0.000 1.071 71 T CA 0.926 63.016 62.100 -0.017 0.000 1.132 71 T CB -0.322 68.538 68.868 -0.013 0.000 0.878 71 T HN 0.328 nan 8.240 nan 0.000 0.479 72 A N 1.724 124.546 122.820 0.005 0.000 1.897 72 A HA 0.353 4.674 4.320 0.001 0.000 0.215 72 A C 2.706 180.316 177.584 0.044 0.000 1.181 72 A CA 1.343 53.392 52.037 0.021 0.000 0.620 72 A CB -1.483 17.526 19.000 0.015 0.000 0.821 72 A HN 0.583 nan 8.150 nan 0.000 0.443 73 G N -0.862 107.962 108.800 0.040 0.000 2.402 73 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 73 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 73 G C 1.459 176.447 174.900 0.146 0.000 1.162 73 G CA 1.186 46.337 45.100 0.085 0.000 0.777 73 G HN 0.323 nan 8.290 nan 0.000 0.539 74 M N 1.165 120.820 119.600 0.092 0.000 2.296 74 M HA 0.114 4.594 4.480 0.001 0.000 0.265 74 M C 2.910 179.325 176.300 0.192 0.000 1.064 74 M CA 0.933 56.332 55.300 0.165 0.000 1.109 74 M CB -1.040 31.599 32.600 0.066 0.000 1.396 74 M HN 0.324 nan 8.290 nan 0.000 0.430 75 A N 0.589 123.478 122.820 0.115 0.000 1.898 75 A HA -0.115 4.205 4.320 0.001 0.000 0.216 75 A C 2.245 179.892 177.584 0.105 0.000 1.181 75 A CA 1.250 53.338 52.037 0.086 0.000 0.620 75 A CB -0.684 18.345 19.000 0.048 0.000 0.819 75 A HN 0.435 nan 8.150 nan 0.000 0.442 76 I N -2.099 118.548 120.570 0.128 0.000 2.202 76 I HA -0.241 3.930 4.170 0.001 0.000 0.242 76 I C 2.484 178.701 176.117 0.167 0.000 1.091 76 I CA 1.765 63.142 61.300 0.129 0.000 1.368 76 I CB -0.510 37.570 38.000 0.134 0.000 1.058 76 I HN 0.528 nan 8.210 nan 0.000 0.410 77 Y N 2.209 122.581 120.300 0.120 0.000 2.081 77 Y HA -0.351 4.199 4.550 0.000 0.000 0.280 77 Y C 2.219 178.186 175.900 0.113 0.000 1.163 77 Y CA 1.994 60.178 58.100 0.138 0.000 1.135 77 Y CB -0.425 38.184 38.460 0.249 0.000 0.970 77 Y HN 0.189 nan 8.280 nan 0.000 0.498 78 D N -0.886 119.600 120.400 0.142 0.000 2.182 78 D HA -0.154 4.487 4.640 0.001 0.000 0.201 78 D C 2.097 178.405 176.300 0.014 0.000 0.986 78 D CA 1.907 55.931 54.000 0.041 0.000 0.847 78 D CB -0.340 40.530 40.800 0.116 0.000 0.942 78 D HN 0.427 nan 8.370 nan 0.000 0.467 79 T N 0.282 114.857 114.554 0.035 0.000 2.857 79 T HA -0.029 4.321 4.350 0.001 0.000 0.266 79 T C 2.122 176.857 174.700 0.059 0.000 1.048 79 T CA 0.588 62.727 62.100 0.065 0.000 1.139 79 T CB -0.050 68.849 68.868 0.051 0.000 0.874 79 T HN 0.125 nan 8.240 nan 0.000 0.455 80 M N 0.934 120.526 119.600 -0.013 0.000 2.108 80 M HA -0.150 4.330 4.480 0.001 0.000 0.261 80 M C 2.553 178.800 176.300 -0.089 0.000 1.066 80 M CA 1.407 56.679 55.300 -0.047 0.000 1.107 80 M CB -0.303 32.251 32.600 -0.076 0.000 1.356 80 M HN 0.092 nan 8.290 nan 0.000 0.406 81 Q N -0.656 119.040 119.800 -0.174 0.000 2.083 81 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 81 Q C 1.953 177.930 176.000 -0.038 0.000 0.969 81 Q CA 1.471 57.180 55.803 -0.157 0.000 0.838 81 Q CB -0.738 27.848 28.738 -0.254 0.000 0.900 81 Q HN 0.521 nan 8.270 nan 0.000 0.436 82 F N 2.256 122.150 119.950 -0.094 0.000 2.102 82 F HA -0.088 4.439 4.527 0.001 0.000 0.298 82 F C 1.272 177.047 175.800 -0.042 0.000 1.105 82 F CA 0.403 58.371 58.000 -0.053 0.000 1.239 82 F CB -0.110 38.870 39.000 -0.034 0.000 0.991 82 F HN 0.020 nan 8.300 nan 0.000 0.474 83 I N -0.462 120.131 120.570 0.039 0.000 2.836 83 I HA 0.083 4.253 4.170 0.001 0.000 0.285 83 I C 1.147 177.184 176.117 -0.135 0.000 1.174 83 I CA -0.699 60.568 61.300 -0.054 0.000 1.405 83 I CB 0.784 38.822 38.000 0.062 0.000 1.385 83 I HN -0.067 nan 8.210 nan 0.000 0.594 84 K N 3.554 123.869 120.400 -0.142 0.000 2.025 84 K HA 0.130 4.450 4.320 0.001 0.000 0.207 84 K C -1.658 174.899 176.600 -0.073 0.000 1.049 84 K CA 0.897 57.113 56.287 -0.118 0.000 0.933 84 K CB -1.835 30.600 32.500 -0.109 0.000 0.714 84 K HN 0.584 nan 8.250 nan 0.000 0.438 85 P HA -0.059 nan 4.420 nan 0.000 0.265 85 P C -0.845 176.439 177.300 -0.027 0.000 1.187 85 P CA 0.502 63.582 63.100 -0.034 0.000 0.766 85 P CB 0.405 32.090 31.700 -0.025 0.000 0.820 86 K N 1.505 121.894 120.400 -0.017 0.000 2.276 86 K HA 0.310 4.631 4.320 0.001 0.000 0.283 86 K C -0.597 176.007 176.600 0.008 0.000 1.044 86 K CA -0.604 55.677 56.287 -0.010 0.000 0.944 86 K CB 0.673 33.170 32.500 -0.003 0.000 1.012 86 K HN 0.165 nan 8.250 nan 0.000 0.472 87 V N 3.338 123.257 119.914 0.008 0.000 2.350 87 V HA 0.109 4.230 4.120 0.001 0.000 0.276 87 V C 0.034 176.160 176.094 0.054 0.000 1.028 87 V CA -0.637 61.681 62.300 0.029 0.000 0.860 87 V CB 1.029 32.865 31.823 0.022 0.000 0.990 87 V HN 0.886 nan 8.190 nan 0.000 0.453 88 S N 3.226 118.984 115.700 0.097 0.000 2.578 88 S HA 0.769 5.239 4.470 0.001 0.000 0.283 88 S C -0.013 174.701 174.600 0.191 0.000 1.195 88 S CA -0.575 57.721 58.200 0.160 0.000 1.050 88 S CB 1.677 65.036 63.200 0.264 0.000 1.012 88 S HN 0.870 nan 8.310 nan 0.000 0.511 89 T N -0.563 114.114 114.554 0.204 0.000 2.841 89 T HA 0.724 5.074 4.350 0.001 0.000 0.283 89 T C -0.801 174.064 174.700 0.276 0.000 1.000 89 T CA -0.736 61.490 62.100 0.211 0.000 0.977 89 T CB 0.563 69.506 68.868 0.125 0.000 0.979 89 T HN 0.449 nan 8.240 nan 0.000 0.446 90 I N 2.339 123.063 120.570 0.256 0.000 2.418 90 I HA 0.371 4.541 4.170 0.001 0.000 0.287 90 I C 0.092 176.254 176.117 0.075 0.000 1.008 90 I CA -0.689 60.703 61.300 0.152 0.000 1.104 90 I CB 1.563 39.522 38.000 -0.068 0.000 1.264 90 I HN 0.957 nan 8.210 nan 0.000 0.438 91 C N 8.106 127.445 119.300 0.065 0.000 2.373 91 C HA 0.605 5.066 4.460 0.001 0.000 0.354 91 C C 0.063 175.056 174.990 0.004 0.000 1.249 91 C CA -0.529 58.516 59.018 0.044 0.000 1.784 91 C CB -1.051 26.718 27.740 0.048 0.000 2.408 91 C HN 0.775 nan 8.230 nan 0.000 0.542 92 I N 7.806 128.372 120.570 -0.006 0.000 2.410 92 I HA 0.606 4.776 4.170 0.001 0.000 0.286 92 I C 0.789 176.911 176.117 0.008 0.000 1.009 92 I CA 1.243 62.527 61.300 -0.026 0.000 1.111 92 I CB 1.043 38.998 38.000 -0.074 0.000 1.262 92 I HN 1.025 nan 8.210 nan 0.000 0.443 93 G N 6.984 115.790 108.800 0.010 0.000 3.675 93 G HA2 -0.286 3.674 3.960 0.001 0.000 0.275 93 G HA3 -0.286 3.674 3.960 0.001 0.000 0.275 93 G C -0.368 174.551 174.900 0.032 0.000 1.648 93 G CA 0.445 45.558 45.100 0.021 0.000 1.093 93 G HN 0.759 nan 8.290 nan 0.000 0.617 94 M N 1.036 120.661 119.600 0.041 0.000 2.446 94 M HA 0.854 5.334 4.480 0.001 0.000 0.294 94 M C -0.824 175.503 176.300 0.045 0.000 1.158 94 M CA -0.060 55.271 55.300 0.051 0.000 0.899 94 M CB 2.157 34.795 32.600 0.064 0.000 1.687 94 M HN 2.025 nan 8.290 nan 0.000 0.455 95 A N 3.648 126.491 122.820 0.038 0.000 2.646 95 A HA 0.900 5.221 4.320 0.001 0.000 0.312 95 A C -0.963 176.616 177.584 -0.009 0.000 1.245 95 A CA -0.150 51.904 52.037 0.027 0.000 0.755 95 A CB -0.000 19.021 19.000 0.035 0.000 1.132 95 A HN 1.214 nan 8.150 nan 0.000 0.458 96 A N 1.268 124.070 122.820 -0.029 0.000 2.337 96 A HA 0.906 5.227 4.320 0.001 0.000 0.331 96 A C 0.851 178.351 177.584 -0.139 0.000 1.137 96 A CA 0.369 52.331 52.037 -0.124 0.000 0.807 96 A CB 0.870 19.793 19.000 -0.128 0.000 1.250 96 A HN 2.093 nan 8.150 nan 0.000 0.468 97 S N -0.719 114.807 115.700 -0.290 0.000 4.054 97 S HA -0.298 4.173 4.470 0.001 0.000 0.618 97 S C 1.462 176.058 174.600 -0.005 0.000 2.026 97 S CA 1.951 60.031 58.200 -0.201 0.000 4.205 97 S CB -1.148 62.008 63.200 -0.073 0.000 0.233 97 S HN 1.463 nan 8.310 nan 0.000 0.612 98 M N 2.121 121.741 119.600 0.033 0.000 2.358 98 M HA 0.093 4.573 4.480 0.001 0.000 0.264 98 M C 1.822 178.209 176.300 0.145 0.000 1.064 98 M CA 2.314 57.660 55.300 0.077 0.000 1.093 98 M CB -1.156 31.458 32.600 0.023 0.000 1.401 98 M HN 0.586 nan 8.290 nan 0.000 0.440 99 G N -1.175 107.675 108.800 0.084 0.000 2.408 99 G HA2 -0.059 3.901 3.960 0.001 0.000 0.217 99 G HA3 -0.059 3.901 3.960 0.001 0.000 0.217 99 G C 1.546 176.501 174.900 0.092 0.000 1.150 99 G CA 0.750 45.901 45.100 0.086 0.000 0.776 99 G HN 0.591 nan 8.290 nan 0.000 0.542 100 A N 0.401 123.261 122.820 0.067 0.000 1.930 100 A HA 0.097 4.418 4.320 0.001 0.000 0.217 100 A C 2.136 179.783 177.584 0.106 0.000 1.175 100 A CA 1.428 53.499 52.037 0.056 0.000 0.627 100 A CB -0.540 18.461 19.000 0.002 0.000 0.815 100 A HN 0.364 nan 8.150 nan 0.000 0.443 101 F N 0.681 120.626 119.950 -0.007 0.000 2.095 101 F HA -0.160 4.367 4.527 0.001 0.000 0.298 101 F C 1.908 177.730 175.800 0.035 0.000 1.104 101 F CA 1.791 59.787 58.000 -0.006 0.000 1.232 101 F CB -0.238 38.740 39.000 -0.037 0.000 0.987 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 L N -0.571 120.765 121.223 0.188 0.000 2.093 102 L HA -0.195 4.145 4.340 0.001 0.000 0.208 102 L C 2.398 179.299 176.870 0.051 0.000 1.085 102 L CA 0.789 55.708 54.840 0.132 0.000 0.755 102 L CB -0.806 41.362 42.059 0.182 0.000 0.904 102 L HN 0.280 nan 8.230 nan 0.000 0.435 103 L N 0.524 121.777 121.223 0.049 0.000 2.017 103 L HA -0.165 4.176 4.340 0.001 0.000 0.208 103 L C 2.622 179.487 176.870 -0.008 0.000 1.073 103 L CA 2.124 56.987 54.840 0.038 0.000 0.745 103 L CB -0.743 41.342 42.059 0.043 0.000 0.894 103 L HN 0.139 nan 8.230 nan 0.000 0.432 104 A N -0.684 122.105 122.820 -0.052 0.000 2.070 104 A HA -0.022 4.299 4.320 0.001 0.000 0.220 104 A C 2.306 179.818 177.584 -0.121 0.000 1.159 104 A CA 1.441 53.423 52.037 -0.091 0.000 0.656 104 A CB -1.023 17.904 19.000 -0.121 0.000 0.800 104 A HN 0.590 nan 8.150 nan 0.000 0.453 105 A N -0.207 122.533 122.820 -0.133 0.000 2.167 105 A HA 0.411 4.731 4.320 0.001 0.000 0.214 105 A C 1.489 179.067 177.584 -0.010 0.000 1.151 105 A CA 0.687 52.698 52.037 -0.044 0.000 0.735 105 A CB -1.001 18.054 19.000 0.092 0.000 0.802 105 A HN 0.727 nan 8.150 nan 0.000 0.467 106 G N -0.122 108.671 108.800 -0.011 0.000 2.630 106 G HA2 0.310 4.270 3.960 0.001 0.000 0.236 106 G HA3 0.310 4.270 3.960 0.001 0.000 0.236 106 G C -0.035 174.850 174.900 -0.025 0.000 1.248 106 G CA -0.103 44.996 45.100 -0.002 0.000 0.844 106 G HN 0.398 nan 8.290 nan 0.000 0.588 107 E N -0.020 120.169 120.200 -0.017 0.000 2.694 107 E HA 0.011 4.362 4.350 0.001 0.000 0.250 107 E C 0.619 177.190 176.600 -0.048 0.000 0.963 107 E CA -0.093 56.290 56.400 -0.028 0.000 0.949 107 E CB 0.453 30.147 29.700 -0.010 0.000 0.911 107 E HN 0.361 nan 8.360 nan 0.000 0.500 108 K N 3.865 124.236 120.400 -0.049 0.000 2.466 108 K HA 0.131 4.451 4.320 0.001 0.000 0.278 108 K C 0.927 177.485 176.600 -0.071 0.000 1.048 108 K CA 1.376 57.626 56.287 -0.061 0.000 1.088 108 K CB -0.279 32.193 32.500 -0.047 0.000 0.884 108 K HN 0.698 nan 8.250 nan 0.000 0.478 109 G N 4.052 112.788 108.800 -0.106 0.000 2.234 109 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 109 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 109 G C 0.203 174.979 174.900 -0.206 0.000 0.997 109 G CA 0.339 45.367 45.100 -0.120 0.000 0.623 109 G HN 0.574 nan 8.290 nan 0.000 0.514 110 K N 0.513 120.781 120.400 -0.221 0.000 3.045 110 K HA 0.315 4.635 4.320 0.001 0.000 0.211 110 K C 0.202 176.544 176.600 -0.431 0.000 1.141 110 K CA -0.368 55.734 56.287 -0.308 0.000 1.036 110 K CB 0.662 33.177 32.500 0.025 0.000 0.851 110 K HN 0.226 nan 8.250 nan 0.000 0.462 111 R N 1.036 121.205 120.500 -0.552 0.000 2.288 111 R HA 0.321 4.662 4.340 0.001 0.000 0.326 111 R C -1.007 175.048 176.300 -0.408 0.000 0.959 111 R CA -0.554 55.363 56.100 -0.304 0.000 0.834 111 R CB 0.699 30.908 30.300 -0.151 0.000 1.157 111 R HN 0.038 nan 8.270 nan 0.000 0.470 112 Y N 0.634 120.946 120.300 0.021 0.000 2.621 112 Y HA 0.817 5.368 4.550 0.000 0.000 0.334 112 Y C 0.238 176.137 175.900 -0.001 0.000 1.074 112 Y CA -1.224 56.881 58.100 0.008 0.000 1.149 112 Y CB 1.781 40.242 38.460 0.000 0.000 1.302 112 Y HN 0.556 nan 8.280 nan 0.000 0.501 113 A N 0.791 123.716 122.820 0.175 0.000 2.589 113 A HA 0.688 5.008 4.320 0.001 0.000 0.296 113 A C -1.692 175.925 177.584 0.057 0.000 1.062 113 A CA -0.800 51.287 52.037 0.083 0.000 0.686 113 A CB 0.972 20.008 19.000 0.059 0.000 1.282 113 A HN 0.702 nan 8.150 nan 0.000 0.404 114 L N 1.661 122.895 121.223 0.018 0.000 2.439 114 L HA 0.306 4.646 4.340 0.001 0.000 0.261 114 L C -1.404 175.473 176.870 0.012 0.000 1.153 114 L CA -1.893 52.948 54.840 0.002 0.000 0.808 114 L CB 0.915 42.959 42.059 -0.024 0.000 1.126 114 L HN 0.519 nan 8.230 nan 0.000 0.460 115 P HA -0.202 nan 4.420 nan 0.000 0.219 115 P C 0.189 177.496 177.300 0.011 0.000 1.158 115 P CA 1.672 64.779 63.100 0.011 0.000 0.895 115 P CB 0.090 31.793 31.700 0.005 0.000 0.792 116 N N -1.962 116.742 118.700 0.006 0.000 2.279 116 N HA 0.116 4.856 4.740 0.001 0.000 0.226 116 N C -0.289 175.228 175.510 0.011 0.000 1.126 116 N CA -0.050 53.004 53.050 0.007 0.000 0.846 116 N CB 0.009 38.497 38.487 0.002 0.000 1.050 116 N HN -0.002 nan 8.380 nan 0.000 0.502 117 S N 0.668 116.377 115.700 0.016 0.000 2.584 117 S HA 0.067 4.537 4.470 0.001 0.000 0.270 117 S C 0.233 174.854 174.600 0.034 0.000 1.346 117 S CA -0.104 58.109 58.200 0.023 0.000 1.018 117 S CB 1.017 64.232 63.200 0.024 0.000 0.899 117 S HN 0.298 nan 8.310 nan 0.000 0.542 118 E N 0.662 120.890 120.200 0.047 0.000 2.234 118 E HA 0.547 4.897 4.350 0.001 0.000 0.266 118 E C -1.863 174.780 176.600 0.071 0.000 0.877 118 E CA -0.588 55.856 56.400 0.074 0.000 0.758 118 E CB 1.279 31.038 29.700 0.099 0.000 1.170 118 E HN 0.324 nan 8.360 nan 0.000 0.415 119 V N 5.260 125.209 119.914 0.058 0.000 2.444 119 V HA 0.437 4.558 4.120 0.001 0.000 0.294 119 V C -0.372 175.687 176.094 -0.058 0.000 1.022 119 V CA -0.745 61.559 62.300 0.006 0.000 0.850 119 V CB 1.646 33.468 31.823 -0.000 0.000 0.992 119 V HN 0.735 nan 8.190 nan 0.000 0.426 120 M N 7.600 127.108 119.600 -0.153 0.000 2.259 120 M HA 0.642 5.122 4.480 0.001 0.000 0.304 120 M C -1.269 174.811 176.300 -0.367 0.000 1.019 120 M CA -0.567 54.499 55.300 -0.389 0.000 0.922 120 M CB 1.658 33.803 32.600 -0.758 0.000 1.600 120 M HN 0.769 nan 8.290 nan 0.000 0.433 121 I N 3.124 123.501 120.570 -0.321 0.000 2.530 121 I HA 0.740 4.910 4.170 0.001 0.000 0.297 121 I C -0.771 175.262 176.117 -0.140 0.000 1.011 121 I CA -0.479 60.702 61.300 -0.199 0.000 1.107 121 I CB 2.070 40.019 38.000 -0.085 0.000 1.285 121 I HN 0.918 nan 8.210 nan 0.000 0.436 122 H N 2.565 121.568 119.070 -0.111 0.000 2.905 122 H HA 0.439 4.995 4.556 0.000 0.000 0.280 122 H C -1.701 173.585 175.328 -0.070 0.000 1.445 122 H CA -1.264 54.723 56.048 -0.102 0.000 1.165 122 H CB 1.125 30.809 29.762 -0.129 0.000 1.857 122 H HN 0.758 nan 8.280 nan 0.000 0.567 123 Q N 0.270 120.046 119.800 -0.041 0.000 2.212 123 Q HA 0.521 4.861 4.340 0.001 0.000 0.238 123 Q C -2.744 173.086 176.000 -0.283 0.000 0.955 123 Q CA -2.003 53.729 55.803 -0.119 0.000 0.906 123 Q CB 1.173 29.851 28.738 -0.099 0.000 1.215 123 Q HN 0.304 nan 8.270 nan 0.000 0.478 124 P HA 0.012 nan 4.420 nan 0.000 0.268 124 P C -1.109 176.074 177.300 -0.196 0.000 1.208 124 P CA 0.227 63.223 63.100 -0.172 0.000 0.777 124 P CB 0.414 32.043 31.700 -0.119 0.000 0.875 125 L N 1.481 122.606 121.223 -0.164 0.000 2.346 125 L HA 0.855 5.196 4.340 0.001 0.000 0.274 125 L C 0.813 177.635 176.870 -0.079 0.000 1.007 125 L CA -0.182 54.580 54.840 -0.130 0.000 0.818 125 L CB 2.119 44.104 42.059 -0.123 0.000 1.284 125 L HN 0.550 nan 8.230 nan 0.000 0.424 126 G N 0.526 109.288 108.800 -0.064 0.000 2.634 126 G HA2 0.732 4.692 3.960 0.001 0.000 0.309 126 G HA3 0.732 4.692 3.960 0.001 0.000 0.309 126 G C -1.524 173.354 174.900 -0.036 0.000 1.299 126 G CA -0.101 44.971 45.100 -0.046 0.000 0.798 126 G HN 0.842 nan 8.290 nan 0.000 0.490 127 G N -1.818 106.964 108.800 -0.030 0.000 2.698 127 G HA2 0.852 4.812 3.960 0.001 0.000 0.293 127 G HA3 0.852 4.812 3.960 0.001 0.000 0.293 127 G C -1.322 173.565 174.900 -0.021 0.000 1.437 127 G CA 0.403 45.489 45.100 -0.024 0.000 0.852 127 G HN 1.833 nan 8.290 nan 0.000 0.499 128 A N 0.184 122.993 122.820 -0.018 0.000 2.459 128 A HA 0.838 5.158 4.320 0.001 0.000 0.296 128 A C -0.967 176.609 177.584 -0.013 0.000 1.039 128 A CA -0.508 51.519 52.037 -0.016 0.000 0.698 128 A CB 2.354 21.345 19.000 -0.017 0.000 1.261 128 A HN 0.782 nan 8.150 nan 0.000 0.405 129 Q N 0.623 120.416 119.800 -0.011 0.000 2.421 129 Q HA 0.727 5.067 4.340 0.001 0.000 0.280 129 Q C 0.221 176.216 176.000 -0.008 0.000 1.085 129 Q CA 0.823 56.620 55.803 -0.009 0.000 0.807 129 Q CB 2.146 30.879 28.738 -0.009 0.000 1.405 129 Q HN 2.547 nan 8.270 nan 0.000 0.419 130 G N 1.412 110.207 108.800 -0.007 0.000 2.418 130 G HA2 -0.171 3.789 3.960 0.001 0.000 0.206 130 G HA3 -0.171 3.789 3.960 0.001 0.000 0.206 130 G C -1.091 173.805 174.900 -0.007 0.000 1.202 130 G CA -0.526 44.570 45.100 -0.007 0.000 1.061 130 G HN 0.640 nan 8.290 nan 0.000 0.563 131 Q N 0.311 120.107 119.800 -0.006 0.000 2.421 131 Q HA 0.464 4.804 4.340 0.001 0.000 0.255 131 Q C 1.820 177.816 176.000 -0.007 0.000 1.013 131 Q CA 0.203 56.002 55.803 -0.006 0.000 0.895 131 Q CB 1.096 29.830 28.738 -0.005 0.000 1.271 131 Q HN 1.259 nan 8.270 nan 0.000 0.460 132 A N 2.289 125.105 122.820 -0.006 0.000 1.927 132 A HA -0.232 4.088 4.320 0.001 0.000 0.220 132 A C 2.068 179.648 177.584 -0.007 0.000 1.185 132 A CA 2.394 54.427 52.037 -0.007 0.000 0.639 132 A CB -0.806 18.190 19.000 -0.006 0.000 0.820 132 A HN 0.841 nan 8.150 nan 0.000 0.451 133 T N -0.130 114.420 114.554 -0.007 0.000 2.720 133 T HA -0.146 4.205 4.350 0.001 0.000 0.268 133 T C 1.747 176.442 174.700 -0.008 0.000 1.037 133 T CA 1.765 63.861 62.100 -0.007 0.000 1.144 133 T CB -0.268 68.597 68.868 -0.006 0.000 0.864 133 T HN 0.716 nan 8.240 nan 0.000 0.444 134 E N 0.431 120.626 120.200 -0.008 0.000 2.072 134 E HA 0.007 4.357 4.350 0.001 0.000 0.190 134 E C 2.185 178.778 176.600 -0.010 0.000 0.982 134 E CA 0.756 57.151 56.400 -0.009 0.000 0.803 134 E CB -0.211 29.484 29.700 -0.008 0.000 0.755 134 E HN 0.463 nan 8.360 nan 0.000 0.453 135 I N 1.446 122.010 120.570 -0.010 0.000 2.286 135 I HA -0.267 3.903 4.170 0.001 0.000 0.248 135 I C 2.655 178.765 176.117 -0.013 0.000 1.115 135 I CA 1.179 62.472 61.300 -0.012 0.000 1.392 135 I CB -0.169 37.825 38.000 -0.011 0.000 1.065 135 I HN 0.144 nan 8.210 nan 0.000 0.418 136 E N 1.332 121.525 120.200 -0.011 0.000 2.106 136 E HA -0.218 4.132 4.350 0.001 0.000 0.192 136 E C 2.315 178.908 176.600 -0.012 0.000 0.984 136 E CA 1.127 57.520 56.400 -0.011 0.000 0.806 136 E CB 0.185 29.879 29.700 -0.009 0.000 0.750 136 E HN 0.305 nan 8.360 nan 0.000 0.458 137 I N 1.464 122.027 120.570 -0.012 0.000 2.163 137 I HA -0.255 3.916 4.170 0.001 0.000 0.243 137 I C 2.601 178.709 176.117 -0.015 0.000 1.085 137 I CA 1.472 62.765 61.300 -0.012 0.000 1.347 137 I CB -1.610 36.384 38.000 -0.011 0.000 1.044 137 I HN 0.194 nan 8.210 nan 0.000 0.408 138 A N 0.825 123.636 122.820 -0.016 0.000 1.902 138 A HA -0.117 4.203 4.320 0.001 0.000 0.217 138 A C 2.593 180.163 177.584 -0.022 0.000 1.181 138 A CA 2.053 54.078 52.037 -0.019 0.000 0.623 138 A CB -0.819 18.170 19.000 -0.019 0.000 0.818 138 A HN 0.429 nan 8.150 nan 0.000 0.443 139 A N -0.054 122.754 122.820 -0.021 0.000 1.883 139 A HA -0.206 4.114 4.320 0.001 0.000 0.217 139 A C 2.123 179.693 177.584 -0.022 0.000 1.186 139 A CA 1.933 53.957 52.037 -0.022 0.000 0.624 139 A CB -0.498 18.491 19.000 -0.019 0.000 0.822 139 A HN 0.546 nan 8.150 nan 0.000 0.444 140 K N -0.932 119.456 120.400 -0.019 0.000 2.097 140 K HA -0.162 4.158 4.320 0.001 0.000 0.206 140 K C 2.386 178.974 176.600 -0.021 0.000 1.049 140 K CA 1.459 57.736 56.287 -0.018 0.000 0.933 140 K CB -0.175 32.317 32.500 -0.014 0.000 0.717 140 K HN 0.519 nan 8.250 nan 0.000 0.442 141 R N 1.335 121.821 120.500 -0.023 0.000 2.070 141 R HA -0.088 4.252 4.340 0.001 0.000 0.232 141 R C 2.288 178.568 176.300 -0.034 0.000 1.138 141 R CA 1.379 57.463 56.100 -0.026 0.000 0.936 141 R CB -0.337 29.948 30.300 -0.025 0.000 0.839 141 R HN 0.163 nan 8.270 nan 0.000 0.429 142 I N 0.805 121.352 120.570 -0.038 0.000 2.286 142 I HA -0.262 3.908 4.170 0.001 0.000 0.248 142 I C 1.894 177.982 176.117 -0.048 0.000 1.115 142 I CA 1.161 62.432 61.300 -0.048 0.000 1.392 142 I CB 0.076 38.046 38.000 -0.050 0.000 1.065 142 I HN 0.331 nan 8.210 nan 0.000 0.418 143 L N -0.038 121.162 121.223 -0.038 0.000 2.093 143 L HA -0.221 4.120 4.340 0.001 0.000 0.208 143 L C 2.430 179.281 176.870 -0.033 0.000 1.085 143 L CA 1.053 55.872 54.840 -0.034 0.000 0.755 143 L CB -0.420 41.623 42.059 -0.026 0.000 0.904 143 L HN 0.302 nan 8.230 nan 0.000 0.435 144 L N -0.575 120.630 121.223 -0.031 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 -0.039 0.000 1.085 144 L CA 1.137 55.960 54.840 -0.028 0.000 0.755 144 L CB -0.229 41.816 42.059 -0.023 0.000 0.904 144 L HN 0.293 nan 8.230 nan 0.000 0.435 145 L N -0.923 120.268 121.223 -0.052 0.000 2.093 145 L HA -0.208 4.132 4.340 0.001 0.000 0.208 145 L C 2.792 179.608 176.870 -0.090 0.000 1.085 145 L CA 0.932 55.726 54.840 -0.077 0.000 0.755 145 L CB -0.580 41.427 42.059 -0.087 0.000 0.904 145 L HN 0.270 nan 8.230 nan 0.000 0.435 146 R N 0.522 120.978 120.500 -0.073 0.000 2.105 146 R HA -0.193 4.147 4.340 0.001 0.000 0.239 146 R C 1.672 177.944 176.300 -0.046 0.000 1.135 146 R CA 2.123 58.184 56.100 -0.066 0.000 0.967 146 R CB -0.175 30.094 30.300 -0.052 0.000 0.861 146 R HN 0.358 nan 8.270 nan 0.000 0.442 147 D N -0.151 120.228 120.400 -0.034 0.000 2.097 147 D HA -0.131 4.509 4.640 0.001 0.000 0.197 147 D C 1.810 178.102 176.300 -0.013 0.000 0.984 147 D CA 1.207 55.197 54.000 -0.016 0.000 0.826 147 D CB -0.027 40.766 40.800 -0.012 0.000 0.973 147 D HN 0.148 nan 8.370 nan 0.000 0.460 148 K N 0.261 120.644 120.400 -0.028 0.000 2.032 148 K HA -0.116 4.204 4.320 0.001 0.000 0.209 148 K C 2.013 178.598 176.600 -0.026 0.000 1.048 148 K CA 0.897 57.170 56.287 -0.023 0.000 0.927 148 K CB -0.115 32.361 32.500 -0.039 0.000 0.712 148 K HN 0.110 nan 8.250 nan 0.000 0.441 149 L N 0.821 121.989 121.223 -0.091 0.000 2.005 149 L HA -0.203 4.137 4.340 0.001 0.000 0.207 149 L C 2.165 179.082 176.870 0.079 0.000 1.072 149 L CA 1.082 55.848 54.840 -0.123 0.000 0.744 149 L CB -0.651 41.218 42.059 -0.317 0.000 0.895 149 L HN 0.243 nan 8.230 nan 0.000 0.433 150 N N 0.414 119.137 118.700 0.038 0.000 2.149 150 N HA -0.184 4.556 4.740 0.001 0.000 0.188 150 N C 1.754 177.308 175.510 0.072 0.000 1.019 150 N CA 1.273 54.362 53.050 0.066 0.000 0.857 150 N CB -0.153 38.356 38.487 0.036 0.000 0.997 150 N HN 0.341 nan 8.380 nan 0.000 0.426 151 K N 0.275 120.709 120.400 0.056 0.000 2.026 151 K HA -0.018 4.303 4.320 0.001 0.000 0.208 151 K C 1.997 178.636 176.600 0.065 0.000 1.048 151 K CA 0.834 57.151 56.287 0.050 0.000 0.929 151 K CB -0.156 32.367 32.500 0.039 0.000 0.713 151 K HN -0.042 nan 8.250 nan 0.000 0.439 152 V N 2.054 122.028 119.914 0.101 0.000 2.343 152 V HA -0.244 3.876 4.120 0.001 0.000 0.247 152 V C 2.277 178.397 176.094 0.043 0.000 1.051 152 V CA 1.518 63.871 62.300 0.089 0.000 1.036 152 V CB -0.410 31.488 31.823 0.124 0.000 0.654 152 V HN 0.315 nan 8.190 nan 0.000 0.451 153 L N -0.122 121.169 121.223 0.114 0.000 2.012 153 L HA -0.233 4.107 4.340 0.001 0.000 0.210 153 L C 2.744 179.629 176.870 0.024 0.000 1.073 153 L CA 1.814 56.694 54.840 0.067 0.000 0.748 153 L CB -0.749 41.404 42.059 0.157 0.000 0.891 153 L HN 0.408 nan 8.230 nan 0.000 0.431 154 A N 0.024 122.862 122.820 0.031 0.000 1.883 154 A HA -0.255 4.065 4.320 0.001 0.000 0.217 154 A C 2.060 179.632 177.584 -0.020 0.000 1.186 154 A CA 1.948 53.983 52.037 -0.003 0.000 0.624 154 A CB -0.517 18.487 19.000 0.007 0.000 0.822 154 A HN 0.527 nan 8.150 nan 0.000 0.444 155 E N -0.655 119.543 120.200 -0.003 0.000 2.051 155 E HA -0.186 4.164 4.350 0.001 0.000 0.192 155 E C 2.215 178.801 176.600 -0.023 0.000 0.991 155 E CA 1.039 57.435 56.400 -0.007 0.000 0.799 155 E CB -0.225 29.484 29.700 0.015 0.000 0.748 155 E HN 0.356 nan 8.360 nan 0.000 0.449 156 R N 0.378 120.859 120.500 -0.031 0.000 2.148 156 R HA -0.059 4.282 4.340 0.001 0.000 0.227 156 R C 2.455 178.721 176.300 -0.057 0.000 1.103 156 R CA 1.715 57.786 56.100 -0.049 0.000 0.983 156 R CB -0.761 29.488 30.300 -0.085 0.000 0.874 156 R HN 0.401 nan 8.270 nan 0.000 0.451 157 T N -4.391 110.124 114.554 -0.064 0.000 3.033 157 T HA 0.224 4.575 4.350 0.001 0.000 0.248 157 T C 1.525 176.152 174.700 -0.121 0.000 1.040 157 T CA 0.951 62.993 62.100 -0.097 0.000 1.133 157 T CB 0.487 69.269 68.868 -0.144 0.000 0.895 157 T HN 0.326 nan 8.240 nan 0.000 0.465 158 G N 0.832 109.569 108.800 -0.105 0.000 2.218 158 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 158 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 158 G C 0.020 174.848 174.900 -0.120 0.000 0.994 158 G CA -0.208 44.834 45.100 -0.096 0.000 0.637 158 G HN 0.622 nan 8.290 nan 0.000 0.505 159 Q N 1.587 121.281 119.800 -0.177 0.000 2.373 159 Q HA 0.359 4.699 4.340 0.001 0.000 0.255 159 Q C -2.124 173.819 176.000 -0.095 0.000 0.980 159 Q CA -1.147 54.541 55.803 -0.191 0.000 0.882 159 Q CB 1.125 29.667 28.738 -0.326 0.000 1.249 159 Q HN 0.393 nan 8.270 nan 0.000 0.438 160 P HA -0.012 nan 4.420 nan 0.000 0.274 160 P C 0.745 178.038 177.300 -0.013 0.000 1.231 160 P CA -0.376 62.706 63.100 -0.031 0.000 0.790 160 P CB 0.835 32.522 31.700 -0.023 0.000 0.951 161 L N 2.655 123.877 121.223 -0.001 0.000 2.021 161 L HA -0.236 4.104 4.340 0.001 0.000 0.215 161 L C 2.341 179.222 176.870 0.019 0.000 1.074 161 L CA 2.163 57.010 54.840 0.012 0.000 0.760 161 L CB -1.463 40.603 42.059 0.012 0.000 0.889 161 L HN 0.378 nan 8.230 nan 0.000 0.433 162 E N -1.196 119.012 120.200 0.014 0.000 2.130 162 E HA -0.198 4.152 4.350 0.001 0.000 0.196 162 E C 2.114 178.732 176.600 0.030 0.000 0.998 162 E CA 1.545 57.956 56.400 0.018 0.000 0.806 162 E CB -0.186 29.521 29.700 0.013 0.000 0.738 162 E HN 0.426 nan 8.360 nan 0.000 0.459 163 V N 0.474 120.407 119.914 0.031 0.000 2.379 163 V HA -0.218 3.902 4.120 0.001 0.000 0.245 163 V C 2.108 178.263 176.094 0.103 0.000 1.044 163 V CA 1.155 63.489 62.300 0.058 0.000 1.036 163 V CB -0.337 31.505 31.823 0.031 0.000 0.664 163 V HN 0.319 nan 8.190 nan 0.000 0.453 164 I N 0.338 120.962 120.570 0.090 0.000 2.179 164 I HA -0.214 3.957 4.170 0.001 0.000 0.242 164 I C 2.538 178.709 176.117 0.089 0.000 1.088 164 I CA 1.625 63.000 61.300 0.125 0.000 1.357 164 I CB -1.313 36.744 38.000 0.096 0.000 1.051 164 I HN 0.479 nan 8.210 nan 0.000 0.409 165 E N 0.278 120.513 120.200 0.057 0.000 2.058 165 E HA -0.264 4.086 4.350 0.001 0.000 0.194 165 E C 2.357 178.978 176.600 0.035 0.000 0.997 165 E CA 1.216 57.639 56.400 0.037 0.000 0.801 165 E CB -0.238 29.476 29.700 0.025 0.000 0.746 165 E HN 0.406 nan 8.360 nan 0.000 0.450 166 R N 0.837 121.362 120.500 0.043 0.000 2.066 166 R HA -0.143 4.197 4.340 0.001 0.000 0.232 166 R C 1.456 177.779 176.300 0.038 0.000 1.131 166 R CA 1.752 57.874 56.100 0.037 0.000 0.955 166 R CB 0.028 30.353 30.300 0.042 0.000 0.851 166 R HN 0.054 nan 8.270 nan 0.000 0.432 167 D N -0.653 119.783 120.400 0.060 0.000 2.310 167 D HA -0.089 4.552 4.640 0.001 0.000 0.212 167 D C 1.323 177.623 176.300 0.001 0.000 0.965 167 D CA 1.499 55.520 54.000 0.034 0.000 0.879 167 D CB 0.116 40.962 40.800 0.078 0.000 0.921 167 D HN 0.426 nan 8.370 nan 0.000 0.510 168 T N -3.061 111.508 114.554 0.025 0.000 3.105 168 T HA 0.060 4.411 4.350 0.001 0.000 0.253 168 T C 1.253 175.962 174.700 0.015 0.000 1.047 168 T CA -0.201 61.912 62.100 0.021 0.000 0.944 168 T CB 0.397 69.292 68.868 0.044 0.000 1.016 168 T HN -0.178 nan 8.240 nan 0.000 0.544 169 D N 1.953 122.358 120.400 0.008 0.000 2.149 169 D HA -0.074 4.567 4.640 0.001 0.000 0.198 169 D C 0.933 177.230 176.300 -0.006 0.000 0.990 169 D CA 1.047 55.046 54.000 -0.002 0.000 0.839 169 D CB 0.307 41.108 40.800 0.003 0.000 0.948 169 D HN 0.471 nan 8.370 nan 0.000 0.460 170 R N -0.211 120.290 120.500 0.003 0.000 2.867 170 R HA 0.295 4.636 4.340 0.001 0.000 0.268 170 R C -1.108 175.198 176.300 0.011 0.000 1.014 170 R CA -0.931 55.175 56.100 0.011 0.000 0.946 170 R CB 0.669 30.980 30.300 0.018 0.000 1.208 170 R HN -0.086 nan 8.270 nan 0.000 0.477 171 D N 1.786 122.201 120.400 0.024 0.000 2.570 171 D HA -0.067 4.573 4.640 0.001 0.000 0.243 171 D C -0.283 175.921 176.300 -0.161 0.000 1.171 171 D CA 0.977 54.925 54.000 -0.088 0.000 0.879 171 D CB 0.101 40.879 40.800 -0.037 0.000 1.143 171 D HN 0.365 nan 8.370 nan 0.000 0.511 172 N N 3.138 121.665 118.700 -0.288 0.000 2.621 172 N HA 0.168 4.908 4.740 0.001 0.000 0.237 172 N C -0.961 174.356 175.510 -0.322 0.000 0.997 172 N CA -0.598 52.322 53.050 -0.217 0.000 0.918 172 N CB 0.321 38.699 38.487 -0.181 0.000 1.122 172 N HN 0.064 nan 8.380 nan 0.000 0.510 173 F N 2.338 122.247 119.950 -0.068 0.000 2.427 173 F HA 0.349 4.876 4.527 -0.000 0.000 0.352 173 F C 0.635 176.390 175.800 -0.074 0.000 1.100 173 F CA -0.128 57.832 58.000 -0.066 0.000 1.191 173 F CB 1.045 40.018 39.000 -0.044 0.000 1.128 173 F HN 0.143 nan 8.300 nan 0.000 0.533 174 K N 1.639 122.090 120.400 0.084 0.000 2.422 174 K HA 0.459 4.780 4.320 0.001 0.000 0.251 174 K C -0.500 176.128 176.600 0.047 0.000 0.933 174 K CA -0.923 55.379 56.287 0.024 0.000 0.798 174 K CB 2.129 34.594 32.500 -0.059 0.000 1.238 174 K HN 0.680 nan 8.250 nan 0.000 0.428 175 S N 0.611 116.332 115.700 0.036 0.000 2.634 175 S HA 0.257 4.727 4.470 0.001 0.000 0.261 175 S C 1.255 175.873 174.600 0.030 0.000 1.271 175 S CA -0.099 58.120 58.200 0.033 0.000 0.985 175 S CB 1.308 64.523 63.200 0.025 0.000 0.968 175 S HN 0.697 nan 8.310 nan 0.000 0.568 176 A N 0.606 123.444 122.820 0.030 0.000 1.933 176 A HA -0.038 4.282 4.320 0.001 0.000 0.218 176 A C 1.983 179.587 177.584 0.033 0.000 1.175 176 A CA 1.697 53.753 52.037 0.032 0.000 0.628 176 A CB -1.204 17.814 19.000 0.031 0.000 0.814 176 A HN 0.876 nan 8.150 nan 0.000 0.444 177 E N 0.466 120.684 120.200 0.030 0.000 2.051 177 E HA -0.169 4.181 4.350 0.001 0.000 0.192 177 E C 1.879 178.502 176.600 0.039 0.000 0.991 177 E CA 1.647 58.065 56.400 0.031 0.000 0.799 177 E CB -0.330 29.386 29.700 0.026 0.000 0.748 177 E HN 0.774 nan 8.360 nan 0.000 0.449 178 E N 0.286 120.508 120.200 0.037 0.000 2.150 178 E HA -0.090 4.260 4.350 0.001 0.000 0.193 178 E C 2.014 178.653 176.600 0.065 0.000 0.985 178 E CA 0.835 57.261 56.400 0.044 0.000 0.814 178 E CB -0.134 29.577 29.700 0.018 0.000 0.752 178 E HN 0.275 nan 8.360 nan 0.000 0.466 179 A N 1.247 124.097 122.820 0.050 0.000 1.930 179 A HA -0.143 4.177 4.320 0.001 0.000 0.217 179 A C 2.147 179.787 177.584 0.092 0.000 1.175 179 A CA 0.843 52.922 52.037 0.069 0.000 0.627 179 A CB -0.415 18.610 19.000 0.042 0.000 0.815 179 A HN 0.207 nan 8.150 nan 0.000 0.443 180 L N 0.328 121.588 121.223 0.061 0.000 2.017 180 L HA -0.143 4.197 4.340 0.001 0.000 0.208 180 L C 2.245 179.148 176.870 0.054 0.000 1.073 180 L CA 2.380 57.247 54.840 0.044 0.000 0.745 180 L CB -0.658 41.419 42.059 0.030 0.000 0.894 180 L HN 0.440 nan 8.230 nan 0.000 0.432 181 E N -1.244 118.999 120.200 0.072 0.000 2.153 181 E HA -0.284 4.066 4.350 0.001 0.000 0.194 181 E C 2.102 178.764 176.600 0.104 0.000 0.988 181 E CA 1.416 57.861 56.400 0.074 0.000 0.811 181 E CB -0.599 29.150 29.700 0.081 0.000 0.746 181 E HN 0.604 nan 8.360 nan 0.000 0.466 182 Y N 0.668 120.965 120.300 -0.004 0.000 2.457 182 Y HA 0.080 4.631 4.550 0.001 0.000 0.292 182 Y C 1.581 177.474 175.900 -0.012 0.000 1.125 182 Y CA 1.274 59.371 58.100 -0.006 0.000 1.254 182 Y CB 0.332 38.790 38.460 -0.003 0.000 1.012 182 Y HN 0.196 nan 8.280 nan 0.000 0.555 183 G N -0.626 108.196 108.800 0.038 0.000 2.144 183 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 183 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 183 G C 0.898 175.803 174.900 0.008 0.000 0.988 183 G CA 0.366 45.450 45.100 -0.027 0.000 0.659 183 G HN 0.394 nan 8.290 nan 0.000 0.522 184 L N 0.057 121.328 121.223 0.081 0.000 2.179 184 L HA 0.360 4.700 4.340 0.001 0.000 0.208 184 L C 1.773 178.648 176.870 0.009 0.000 1.096 184 L CA 1.476 56.355 54.840 0.064 0.000 0.779 184 L CB -0.173 41.949 42.059 0.104 0.000 0.922 184 L HN 0.630 nan 8.230 nan 0.000 0.443 185 I N -5.717 114.854 120.570 0.002 0.000 3.108 185 I HA 0.364 4.534 4.170 0.001 0.000 0.312 185 I C -0.300 175.777 176.117 -0.067 0.000 1.095 185 I CA -0.784 60.492 61.300 -0.040 0.000 1.000 185 I CB 1.837 39.828 38.000 -0.016 0.000 1.229 185 I HN -0.206 nan 8.210 nan 0.000 0.454 186 D N 0.680 120.998 120.400 -0.137 0.000 2.422 186 D HA 0.158 4.798 4.640 0.001 0.000 0.218 186 D C 0.024 176.259 176.300 -0.108 0.000 1.047 186 D CA 0.720 54.639 54.000 -0.136 0.000 0.885 186 D CB 1.094 41.775 40.800 -0.199 0.000 1.035 186 D HN 0.486 nan 8.370 nan 0.000 0.502 187 K N 0.610 120.941 120.400 -0.115 0.000 2.562 187 K HA 0.404 4.724 4.320 0.001 0.000 0.267 187 K C -1.762 174.901 176.600 0.105 0.000 0.938 187 K CA -0.539 55.753 56.287 0.009 0.000 0.840 187 K CB 2.199 34.733 32.500 0.058 0.000 1.390 187 K HN -0.215 nan 8.250 nan 0.000 0.428 188 I N 5.060 125.690 120.570 0.100 0.000 2.321 188 I HA 0.240 4.410 4.170 0.001 0.000 0.291 188 I C -0.084 176.092 176.117 0.098 0.000 0.998 188 I CA -0.906 60.452 61.300 0.096 0.000 1.227 188 I CB 1.138 39.170 38.000 0.054 0.000 1.368 188 I HN 0.422 nan 8.210 nan 0.000 0.466 189 L N 6.612 127.890 121.223 0.091 0.000 2.410 189 L HA 0.181 4.521 4.340 0.001 0.000 0.273 189 L C 1.176 178.051 176.870 0.008 0.000 1.152 189 L CA 0.167 55.024 54.840 0.029 0.000 0.855 189 L CB 0.730 42.765 42.059 -0.040 0.000 1.129 189 L HN 0.783 nan 8.230 nan 0.000 0.463 190 T N -1.508 113.048 114.554 0.004 0.000 3.447 190 T HA 0.445 4.796 4.350 0.001 0.000 0.218 190 T C 0.448 175.143 174.700 -0.009 0.000 0.972 190 T CA 0.455 62.555 62.100 0.000 0.000 1.264 190 T CB 0.235 69.108 68.868 0.009 0.000 1.284 190 T HN 0.732 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