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 3kti_1_A 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 0.000 176.277 176.300 -0.039 0.000 2.045 18 D CA 0.000 54.002 54.000 0.003 0.000 0.868 18 D CB 0.000 40.831 40.800 0.051 0.000 0.688 19 I N 2.443 122.939 120.570 -0.122 0.000 2.676 19 I HA 0.042 4.212 4.170 -0.000 0.000 0.259 19 I C 0.671 176.604 176.117 -0.307 0.000 1.194 19 I CA 1.272 62.423 61.300 -0.248 0.000 1.473 19 I CB -0.218 37.552 38.000 -0.383 0.000 1.096 19 I HN 0.498 nan 8.210 nan 0.000 0.443 20 Y N -0.281 120.017 120.300 -0.003 0.000 2.476 20 Y HA -0.013 4.537 4.550 -0.000 0.000 0.283 20 Y C 2.804 178.695 175.900 -0.014 0.000 1.109 20 Y CA 0.885 58.979 58.100 -0.010 0.000 1.246 20 Y CB -0.909 37.546 38.460 -0.008 0.000 1.068 20 Y HN 0.256 nan 8.280 nan 0.000 0.552 21 S N 0.315 116.083 115.700 0.113 0.000 2.382 21 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 21 S C 2.073 176.699 174.600 0.044 0.000 1.027 21 S CA 1.300 59.538 58.200 0.063 0.000 0.991 21 S CB -0.346 62.875 63.200 0.035 0.000 0.823 21 S HN 0.304 nan 8.310 nan 0.000 0.469 22 R N 1.479 121.991 120.500 0.020 0.000 2.092 22 R HA 0.202 4.542 4.340 -0.000 0.000 0.231 22 R C 2.186 178.490 176.300 0.007 0.000 1.119 22 R CA 1.327 57.430 56.100 0.006 0.000 0.970 22 R CB -1.009 29.279 30.300 -0.019 0.000 0.864 22 R HN 0.532 nan 8.270 nan 0.000 0.440 23 L N -0.190 121.039 121.223 0.009 0.000 2.056 23 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 23 L C 2.408 179.278 176.870 0.001 0.000 1.078 23 L CA 1.118 55.955 54.840 -0.004 0.000 0.749 23 L CB -0.457 41.613 42.059 0.019 0.000 0.901 23 L HN 0.273 nan 8.230 nan 0.000 0.433 24 L N 0.181 121.431 121.223 0.044 0.000 2.083 24 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 24 L C 2.672 179.589 176.870 0.079 0.000 1.083 24 L CA 1.463 56.342 54.840 0.066 0.000 0.752 24 L CB -0.242 41.872 42.059 0.091 0.000 0.899 24 L HN 0.285 nan 8.230 nan 0.000 0.433 25 K N -0.281 120.160 120.400 0.068 0.000 2.211 25 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 25 K C 0.616 177.234 176.600 0.029 0.000 1.047 25 K CA 1.735 58.060 56.287 0.063 0.000 0.935 25 K CB 0.058 32.586 32.500 0.047 0.000 0.728 25 K HN 0.281 nan 8.250 nan 0.000 0.452 26 D N -0.008 120.397 120.400 0.008 0.000 2.358 26 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 26 D C -0.615 175.669 176.300 -0.026 0.000 1.123 26 D CA 0.061 54.054 54.000 -0.011 0.000 0.833 26 D CB 0.298 41.086 40.800 -0.019 0.000 0.946 26 D HN 0.113 nan 8.370 nan 0.000 0.505 27 R N -0.334 120.158 120.500 -0.014 0.000 3.531 27 R HA -0.166 4.173 4.340 -0.000 0.000 0.280 27 R C -0.637 175.625 176.300 -0.064 0.000 1.130 27 R CA 0.393 56.481 56.100 -0.020 0.000 0.757 27 R CB -2.202 28.085 30.300 -0.021 0.000 1.218 27 R HN 0.296 nan 8.270 nan 0.000 0.454 28 I N 1.340 121.845 120.570 -0.109 0.000 2.362 28 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 28 I C 0.523 176.541 176.117 -0.165 0.000 0.994 28 I CA -0.739 60.406 61.300 -0.258 0.000 1.158 28 I CB 1.503 39.228 38.000 -0.457 0.000 1.315 28 I HN 0.028 nan 8.210 nan 0.000 0.451 29 I N 6.359 126.846 120.570 -0.137 0.000 2.377 29 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 29 I C -0.176 175.917 176.117 -0.040 0.000 0.987 29 I CA -0.568 60.703 61.300 -0.049 0.000 1.185 29 I CB 1.636 39.637 38.000 0.001 0.000 1.341 29 I HN 0.415 nan 8.210 nan 0.000 0.455 30 M N 7.125 126.712 119.600 -0.020 0.000 2.047 30 M HA 0.262 4.742 4.480 -0.000 0.000 0.342 30 M C -1.026 175.265 176.300 -0.016 0.000 1.058 30 M CA -0.859 54.451 55.300 0.017 0.000 0.991 30 M CB 1.164 33.772 32.600 0.013 0.000 1.474 30 M HN 0.312 nan 8.290 nan 0.000 0.419 31 L N 5.146 126.398 121.223 0.048 0.000 2.407 31 L HA 0.536 4.876 4.340 -0.000 0.000 0.261 31 L C 0.372 177.267 176.870 0.041 0.000 1.108 31 L CA 0.261 55.120 54.840 0.032 0.000 0.995 31 L CB 0.408 42.504 42.059 0.061 0.000 1.349 31 L HN 0.730 nan 8.230 nan 0.000 0.423 32 G N 2.076 110.880 108.800 0.006 0.000 4.644 32 G HA2 0.485 4.445 3.960 -0.000 0.000 0.307 32 G HA3 0.485 4.445 3.960 -0.000 0.000 0.307 32 G C -0.292 174.615 174.900 0.012 0.000 1.331 32 G CA 0.469 45.585 45.100 0.026 0.000 1.059 32 G HN 0.731 nan 8.290 nan 0.000 0.590 33 S N -1.378 114.328 115.700 0.010 0.000 2.636 33 S HA 0.762 5.232 4.470 -0.000 0.000 0.268 33 S C -0.224 174.386 174.600 0.016 0.000 1.159 33 S CA -0.253 57.952 58.200 0.009 0.000 0.815 33 S CB 1.084 64.279 63.200 -0.008 0.000 1.130 33 S HN 1.146 nan 8.310 nan 0.000 0.471 34 A N 0.789 123.619 122.820 0.016 0.000 2.498 34 A HA 0.549 4.869 4.320 -0.000 0.000 0.239 34 A C 0.168 177.762 177.584 0.016 0.000 1.068 34 A CA -0.407 51.642 52.037 0.020 0.000 0.766 34 A CB -0.681 18.331 19.000 0.019 0.000 1.003 34 A HN 0.738 nan 8.150 nan 0.000 0.497 35 I N 2.750 123.333 120.570 0.022 0.000 2.352 35 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 35 I C -0.261 175.864 176.117 0.014 0.000 1.036 35 I CA -0.161 61.152 61.300 0.021 0.000 1.336 35 I CB 0.680 38.700 38.000 0.033 0.000 1.407 35 I HN 0.847 nan 8.210 nan 0.000 0.497 36 D N 3.194 123.599 120.400 0.009 0.000 2.636 36 D HA 0.218 4.858 4.640 -0.000 0.000 0.275 36 D C 0.161 176.463 176.300 0.003 0.000 1.130 36 D CA -0.642 53.360 54.000 0.004 0.000 1.031 36 D CB 0.702 41.502 40.800 0.001 0.000 1.451 36 D HN 0.210 nan 8.370 nan 0.000 0.505 37 D N -0.201 120.199 120.400 0.000 0.000 2.116 37 D HA -0.176 4.463 4.640 -0.000 0.000 0.193 37 D C 1.342 177.640 176.300 -0.003 0.000 0.998 37 D CA 1.508 55.507 54.000 -0.001 0.000 0.836 37 D CB -0.394 40.404 40.800 -0.003 0.000 0.951 37 D HN 0.528 nan 8.370 nan 0.000 0.449 38 N N -0.200 118.496 118.700 -0.006 0.000 2.069 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 38 N C 1.925 177.428 175.510 -0.012 0.000 1.031 38 N CA 0.960 54.004 53.050 -0.010 0.000 0.852 38 N CB 0.025 38.504 38.487 -0.012 0.000 1.018 38 N HN -0.021 nan 8.380 nan 0.000 0.423 39 V N 1.374 121.282 119.914 -0.010 0.000 2.295 39 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 39 V C 2.387 178.480 176.094 -0.002 0.000 1.049 39 V CA 1.966 64.259 62.300 -0.012 0.000 1.024 39 V CB -0.952 30.867 31.823 -0.007 0.000 0.648 39 V HN 0.366 nan 8.190 nan 0.000 0.447 40 A N 0.600 123.425 122.820 0.008 0.000 1.865 40 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 40 A C 2.063 179.655 177.584 0.012 0.000 1.191 40 A CA 2.222 54.270 52.037 0.019 0.000 0.623 40 A CB -0.781 18.233 19.000 0.023 0.000 0.826 40 A HN 0.600 nan 8.150 nan 0.000 0.444 41 N N 0.014 118.716 118.700 0.003 0.000 2.149 41 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 41 N C 2.044 177.551 175.510 -0.006 0.000 1.019 41 N CA 1.576 54.624 53.050 -0.003 0.000 0.857 41 N CB -0.566 37.916 38.487 -0.008 0.000 0.997 41 N HN 0.537 nan 8.380 nan 0.000 0.426 42 S N 0.673 116.366 115.700 -0.012 0.000 2.356 42 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 42 S C 1.906 176.501 174.600 -0.009 0.000 1.032 42 S CA 0.536 58.724 58.200 -0.020 0.000 1.005 42 S CB -0.087 63.093 63.200 -0.034 0.000 0.867 42 S HN 0.105 nan 8.310 nan 0.000 0.449 43 I N 1.691 122.262 120.570 0.001 0.000 2.226 43 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 43 I C 2.468 178.604 176.117 0.032 0.000 1.100 43 I CA 0.963 62.274 61.300 0.018 0.000 1.374 43 I CB -1.558 36.459 38.000 0.028 0.000 1.057 43 I HN 0.222 nan 8.210 nan 0.000 0.413 44 V N 0.802 120.733 119.914 0.028 0.000 2.332 44 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 44 V C 2.625 178.739 176.094 0.034 0.000 1.055 44 V CA 2.007 64.324 62.300 0.029 0.000 1.038 44 V CB -0.681 31.150 31.823 0.014 0.000 0.651 44 V HN 0.383 nan 8.190 nan 0.000 0.450 45 S N -0.665 115.050 115.700 0.025 0.000 2.368 45 S HA -0.266 4.203 4.470 -0.000 0.000 0.225 45 S C 1.970 176.619 174.600 0.081 0.000 1.030 45 S CA 1.557 59.777 58.200 0.034 0.000 0.999 45 S CB -0.311 62.888 63.200 -0.002 0.000 0.844 45 S HN 0.672 nan 8.310 nan 0.000 0.459 46 Q N 0.567 120.410 119.800 0.071 0.000 2.119 46 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 46 Q C 2.187 178.285 176.000 0.163 0.000 0.972 46 Q CA 0.966 56.847 55.803 0.130 0.000 0.847 46 Q CB -0.361 28.422 28.738 0.074 0.000 0.903 46 Q HN 0.463 nan 8.270 nan 0.000 0.433 47 L N 0.267 121.552 121.223 0.103 0.000 2.046 47 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 47 L C 2.275 179.203 176.870 0.096 0.000 1.077 47 L CA 1.020 55.912 54.840 0.087 0.000 0.747 47 L CB -0.402 41.699 42.059 0.070 0.000 0.896 47 L HN 0.266 nan 8.230 nan 0.000 0.432 48 L N -1.493 119.793 121.223 0.105 0.000 2.056 48 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 48 L C 2.581 179.527 176.870 0.126 0.000 1.078 48 L CA 1.166 56.067 54.840 0.103 0.000 0.749 48 L CB -0.617 41.489 42.059 0.079 0.000 0.901 48 L HN 0.189 nan 8.230 nan 0.000 0.433 49 F N 1.142 121.100 119.950 0.013 0.000 2.046 49 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 49 F C 2.275 178.082 175.800 0.012 0.000 1.123 49 F CA 1.625 59.632 58.000 0.010 0.000 1.199 49 F CB -0.438 38.564 39.000 0.005 0.000 0.972 49 F HN -0.152 nan 8.300 nan 0.000 0.474 50 L N 0.063 121.231 121.223 -0.092 0.000 2.079 50 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 50 L C 2.752 179.526 176.870 -0.159 0.000 1.081 50 L CA 1.266 55.987 54.840 -0.198 0.000 0.752 50 L CB -1.302 40.746 42.059 -0.019 0.000 0.896 50 L HN 0.324 nan 8.230 nan 0.000 0.433 51 A N -0.182 122.599 122.820 -0.065 0.000 1.969 51 A HA -0.074 4.245 4.320 -0.000 0.000 0.218 51 A C 2.503 180.049 177.584 -0.064 0.000 1.169 51 A CA 1.519 53.534 52.037 -0.037 0.000 0.635 51 A CB -0.472 18.544 19.000 0.027 0.000 0.810 51 A HN 0.405 nan 8.150 nan 0.000 0.445 52 A N -0.418 122.346 122.820 -0.094 0.000 1.897 52 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 52 A C 1.928 179.416 177.584 -0.160 0.000 1.181 52 A CA 1.391 53.371 52.037 -0.095 0.000 0.620 52 A CB -0.338 18.623 19.000 -0.065 0.000 0.821 52 A HN 0.419 nan 8.150 nan 0.000 0.443 53 E N -0.246 119.776 120.200 -0.297 0.000 2.077 53 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 53 E C -0.267 176.235 176.600 -0.164 0.000 0.989 53 E CA 1.283 57.507 56.400 -0.293 0.000 0.800 53 E CB -0.012 29.412 29.700 -0.459 0.000 0.746 53 E HN 0.557 nan 8.360 nan 0.000 0.452 54 D N -1.379 118.939 120.400 -0.136 0.000 2.362 54 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 54 D C -2.365 173.896 176.300 -0.065 0.000 1.329 54 D CA -1.313 52.636 54.000 -0.085 0.000 0.944 54 D CB 1.097 41.852 40.800 -0.075 0.000 1.471 54 D HN -0.186 nan 8.370 nan 0.000 0.533 55 P HA -0.031 nan 4.420 nan 0.000 0.239 55 P C 0.520 177.799 177.300 -0.036 0.000 1.184 55 P CA 0.623 63.699 63.100 -0.040 0.000 0.760 55 P CB 0.709 32.388 31.700 -0.035 0.000 0.884 56 E N -0.339 119.840 120.200 -0.034 0.000 2.290 56 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 56 E C 0.685 177.272 176.600 -0.022 0.000 0.912 56 E CA 0.184 56.568 56.400 -0.028 0.000 0.924 56 E CB -0.012 29.672 29.700 -0.025 0.000 0.901 56 E HN 0.115 nan 8.360 nan 0.000 0.487 57 K N 3.327 123.712 120.400 -0.026 0.000 2.412 57 K HA -0.015 4.305 4.320 -0.000 0.000 0.281 57 K C 0.099 176.691 176.600 -0.014 0.000 1.027 57 K CA -0.043 56.233 56.287 -0.020 0.000 0.989 57 K CB 0.399 32.883 32.500 -0.027 0.000 0.935 57 K HN 0.029 nan 8.250 nan 0.000 0.475 58 E N 3.635 123.835 120.200 -0.001 0.000 2.408 58 E HA 0.143 4.493 4.350 -0.000 0.000 0.259 58 E C -0.438 176.168 176.600 0.011 0.000 1.110 58 E CA -0.241 56.166 56.400 0.011 0.000 0.929 58 E CB 0.643 30.360 29.700 0.029 0.000 0.971 58 E HN 0.442 nan 8.360 nan 0.000 0.438 59 I N 1.098 121.680 120.570 0.020 0.000 2.603 59 I HA 0.225 4.395 4.170 -0.000 0.000 0.300 59 I C -0.584 175.558 176.117 0.041 0.000 1.017 59 I CA -0.999 60.312 61.300 0.018 0.000 1.098 59 I CB 2.264 40.275 38.000 0.018 0.000 1.279 59 I HN 0.453 nan 8.210 nan 0.000 0.437 60 S N 5.232 120.945 115.700 0.021 0.000 2.552 60 S HA 0.492 4.962 4.470 -0.000 0.000 0.314 60 S C -0.815 173.812 174.600 0.045 0.000 1.099 60 S CA -0.413 57.829 58.200 0.070 0.000 1.070 60 S CB 1.456 64.700 63.200 0.073 0.000 0.998 60 S HN 0.360 nan 8.310 nan 0.000 0.474 61 L N 5.293 126.612 121.223 0.159 0.000 2.277 61 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 61 L C -1.537 175.534 176.870 0.336 0.000 1.028 61 L CA -0.379 54.559 54.840 0.163 0.000 0.835 61 L CB -0.099 42.036 42.059 0.127 0.000 1.215 61 L HN 0.502 nan 8.230 nan 0.000 0.425 62 Y N 5.789 126.124 120.300 0.060 0.000 2.335 62 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 62 Y C 0.261 176.195 175.900 0.057 0.000 1.094 62 Y CA -0.920 57.216 58.100 0.059 0.000 1.253 62 Y CB 0.781 39.278 38.460 0.062 0.000 1.203 62 Y HN 0.420 nan 8.280 nan 0.000 0.508 63 I N 3.843 124.517 120.570 0.173 0.000 2.447 63 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 63 I C -0.375 175.788 176.117 0.077 0.000 1.023 63 I CA -0.656 60.713 61.300 0.114 0.000 1.083 63 I CB 1.710 39.768 38.000 0.097 0.000 1.245 63 I HN 0.445 nan 8.210 nan 0.000 0.434 64 N N 4.272 123.016 118.700 0.074 0.000 2.707 64 N HA 0.289 5.029 4.740 -0.000 0.000 0.249 64 N C -1.670 173.871 175.510 0.052 0.000 1.299 64 N CA -0.087 52.998 53.050 0.058 0.000 0.769 64 N CB 1.337 39.862 38.487 0.062 0.000 1.236 64 N HN 0.573 nan 8.380 nan 0.000 0.524 65 S N 1.889 117.617 115.700 0.046 0.000 2.546 65 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 65 S C -2.426 172.193 174.600 0.032 0.000 1.121 65 S CA -1.226 56.998 58.200 0.040 0.000 0.887 65 S CB 1.716 64.943 63.200 0.045 0.000 1.094 65 S HN 0.303 nan 8.310 nan 0.000 0.474 66 P HA 0.298 nan 4.420 nan 0.000 0.255 66 P C 0.859 178.170 177.300 0.017 0.000 1.248 66 P CA 0.706 63.819 63.100 0.022 0.000 0.807 66 P CB -0.183 31.537 31.700 0.034 0.000 1.150 67 G N -0.745 108.072 108.800 0.028 0.000 2.508 67 G HA2 0.213 4.172 3.960 -0.000 0.000 0.220 67 G HA3 0.213 4.172 3.960 -0.000 0.000 0.220 67 G C -0.104 174.818 174.900 0.036 0.000 1.287 67 G CA -0.267 44.855 45.100 0.037 0.000 0.916 67 G HN 0.630 nan 8.290 nan 0.000 0.574 68 G N -1.753 107.068 108.800 0.035 0.000 2.491 68 G HA2 0.566 4.526 3.960 -0.000 0.000 0.183 68 G HA3 0.566 4.526 3.960 -0.000 0.000 0.183 68 G C 0.296 175.200 174.900 0.007 0.000 1.221 68 G CA 1.000 46.114 45.100 0.023 0.000 0.996 68 G HN 2.320 nan 8.290 nan 0.000 0.474 69 S N -0.199 115.501 115.700 -0.001 0.000 2.549 69 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 69 S C 1.769 176.351 174.600 -0.030 0.000 1.314 69 S CA 0.177 58.367 58.200 -0.015 0.000 1.062 69 S CB 0.076 63.270 63.200 -0.011 0.000 0.865 69 S HN 0.483 nan 8.310 nan 0.000 0.498 70 I N 3.636 124.172 120.570 -0.056 0.000 2.286 70 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 70 I C 2.721 178.791 176.117 -0.077 0.000 1.104 70 I CA 1.435 62.675 61.300 -0.100 0.000 1.397 70 I CB -0.794 37.131 38.000 -0.125 0.000 1.072 70 I HN 0.868 nan 8.210 nan 0.000 0.417 71 T N -0.532 113.994 114.554 -0.047 0.000 2.777 71 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 71 T C 2.028 176.728 174.700 -0.000 0.000 1.040 71 T CA 1.004 63.090 62.100 -0.024 0.000 1.141 71 T CB -0.464 68.394 68.868 -0.018 0.000 0.868 71 T HN 0.306 nan 8.240 nan 0.000 0.444 72 A N 1.848 124.669 122.820 0.001 0.000 1.902 72 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 72 A C 2.758 180.366 177.584 0.041 0.000 1.181 72 A CA 1.663 53.711 52.037 0.018 0.000 0.623 72 A CB -1.632 17.375 19.000 0.013 0.000 0.818 72 A HN 0.625 nan 8.150 nan 0.000 0.443 73 G N -0.897 107.923 108.800 0.034 0.000 2.418 73 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 73 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 73 G C 1.447 176.427 174.900 0.133 0.000 1.158 73 G CA 1.321 46.466 45.100 0.076 0.000 0.771 73 G HN 0.331 nan 8.290 nan 0.000 0.545 74 M N 1.212 120.857 119.600 0.075 0.000 2.229 74 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 74 M C 2.930 179.347 176.300 0.195 0.000 1.063 74 M CA 0.813 56.202 55.300 0.149 0.000 1.114 74 M CB -1.233 31.397 32.600 0.051 0.000 1.387 74 M HN 0.317 nan 8.290 nan 0.000 0.420 75 A N 0.404 123.292 122.820 0.115 0.000 1.902 75 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 75 A C 2.279 179.927 177.584 0.106 0.000 1.181 75 A CA 1.386 53.476 52.037 0.088 0.000 0.623 75 A CB -0.744 18.285 19.000 0.048 0.000 0.818 75 A HN 0.458 nan 8.150 nan 0.000 0.443 76 I N -2.283 118.366 120.570 0.132 0.000 2.233 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 76 I C 2.446 178.667 176.117 0.174 0.000 1.093 76 I CA 1.557 62.936 61.300 0.132 0.000 1.380 76 I CB -0.476 37.605 38.000 0.134 0.000 1.067 76 I HN 0.509 nan 8.210 nan 0.000 0.413 77 Y N 2.166 122.543 120.300 0.128 0.000 2.114 77 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 77 Y C 2.152 178.125 175.900 0.120 0.000 1.165 77 Y CA 1.982 60.171 58.100 0.148 0.000 1.148 77 Y CB -0.376 38.241 38.460 0.262 0.000 0.972 77 Y HN 0.188 nan 8.280 nan 0.000 0.504 78 D N -1.069 119.409 120.400 0.129 0.000 2.219 78 D HA -0.123 4.516 4.640 -0.000 0.000 0.205 78 D C 2.077 178.396 176.300 0.031 0.000 0.970 78 D CA 1.732 55.755 54.000 0.038 0.000 0.851 78 D CB -0.247 40.629 40.800 0.128 0.000 0.943 78 D HN 0.408 nan 8.370 nan 0.000 0.488 79 T N 0.201 114.781 114.554 0.043 0.000 2.896 79 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 79 T C 2.092 176.836 174.700 0.073 0.000 1.050 79 T CA 0.566 62.706 62.100 0.066 0.000 1.140 79 T CB -0.002 68.891 68.868 0.042 0.000 0.877 79 T HN 0.114 nan 8.240 nan 0.000 0.457 80 M N 0.916 120.518 119.600 0.004 0.000 2.159 80 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 80 M C 2.455 178.714 176.300 -0.069 0.000 1.063 80 M CA 1.264 56.548 55.300 -0.026 0.000 1.110 80 M CB -0.226 32.344 32.600 -0.051 0.000 1.374 80 M HN 0.068 nan 8.290 nan 0.000 0.411 81 Q N -0.812 118.898 119.800 -0.150 0.000 2.187 81 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 81 Q C 1.900 177.872 176.000 -0.047 0.000 0.957 81 Q CA 1.285 56.996 55.803 -0.153 0.000 0.857 81 Q CB -0.609 27.968 28.738 -0.269 0.000 0.929 81 Q HN 0.520 nan 8.270 nan 0.000 0.453 82 F N 2.264 122.160 119.950 -0.091 0.000 2.113 82 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 82 F C 1.267 177.043 175.800 -0.039 0.000 1.103 82 F CA 0.223 58.193 58.000 -0.051 0.000 1.248 82 F CB 0.010 38.991 39.000 -0.032 0.000 0.999 82 F HN 0.004 nan 8.300 nan 0.000 0.475 83 I N -0.504 120.154 120.570 0.146 0.000 2.892 83 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 83 I C 1.450 177.521 176.117 -0.076 0.000 1.205 83 I CA -0.617 60.716 61.300 0.056 0.000 1.409 83 I CB 0.525 38.591 38.000 0.110 0.000 1.367 83 I HN -0.024 nan 8.210 nan 0.000 0.597 84 K N 3.110 123.460 120.400 -0.082 0.000 2.103 84 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 84 K C -1.453 175.116 176.600 -0.051 0.000 1.052 84 K CA 0.607 56.842 56.287 -0.086 0.000 0.945 84 K CB -1.527 30.926 32.500 -0.078 0.000 0.722 84 K HN 0.575 nan 8.250 nan 0.000 0.443 85 P HA 0.012 nan 4.420 nan 0.000 0.268 85 P C -0.669 176.623 177.300 -0.014 0.000 1.205 85 P CA 0.360 63.449 63.100 -0.019 0.000 0.771 85 P CB 0.468 32.160 31.700 -0.012 0.000 0.858 86 K N 1.365 121.761 120.400 -0.007 0.000 2.276 86 K HA 0.316 4.635 4.320 -0.000 0.000 0.283 86 K C -0.669 175.942 176.600 0.019 0.000 1.044 86 K CA -0.623 55.664 56.287 0.000 0.000 0.944 86 K CB 0.692 33.194 32.500 0.005 0.000 1.012 86 K HN 0.173 nan 8.250 nan 0.000 0.472 87 V N 3.324 123.251 119.914 0.022 0.000 2.333 87 V HA 0.093 4.213 4.120 -0.000 0.000 0.274 87 V C 0.187 176.323 176.094 0.071 0.000 1.028 87 V CA -0.701 61.626 62.300 0.044 0.000 0.851 87 V CB 0.805 32.650 31.823 0.037 0.000 1.000 87 V HN 0.873 nan 8.190 nan 0.000 0.456 88 S N 3.477 119.245 115.700 0.113 0.000 2.610 88 S HA 0.763 5.233 4.470 -0.000 0.000 0.273 88 S C 0.060 174.780 174.600 0.201 0.000 1.274 88 S CA -0.525 57.781 58.200 0.177 0.000 1.023 88 S CB 1.623 64.987 63.200 0.274 0.000 0.962 88 S HN 0.869 nan 8.310 nan 0.000 0.523 89 T N -0.798 113.889 114.554 0.221 0.000 2.876 89 T HA 0.732 5.082 4.350 -0.000 0.000 0.289 89 T C -0.862 173.987 174.700 0.248 0.000 1.014 89 T CA -0.747 61.477 62.100 0.206 0.000 0.986 89 T CB 0.676 69.620 68.868 0.127 0.000 1.021 89 T HN 0.469 nan 8.240 nan 0.000 0.458 90 I N 1.683 122.362 120.570 0.181 0.000 2.478 90 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 90 I C -0.008 176.116 176.117 0.011 0.000 1.042 90 I CA -0.700 60.639 61.300 0.064 0.000 1.067 90 I CB 1.657 39.525 38.000 -0.219 0.000 1.233 90 I HN 0.944 nan 8.210 nan 0.000 0.431 91 C N 8.036 127.351 119.300 0.025 0.000 2.373 91 C HA 0.610 5.070 4.460 -0.000 0.000 0.354 91 C C 0.118 175.098 174.990 -0.017 0.000 1.249 91 C CA -0.385 58.644 59.018 0.017 0.000 1.784 91 C CB -1.423 26.334 27.740 0.029 0.000 2.408 91 C HN 0.638 nan 8.230 nan 0.000 0.542 92 I N 7.481 128.041 120.570 -0.016 0.000 2.389 92 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 92 I C 1.134 177.256 176.117 0.009 0.000 0.999 92 I CA 0.591 61.876 61.300 -0.025 0.000 1.129 92 I CB 1.311 39.288 38.000 -0.039 0.000 1.288 92 I HN 0.990 nan 8.210 nan 0.000 0.444 93 G N 6.124 114.929 108.800 0.009 0.000 5.206 93 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.328 93 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.328 93 G C -0.093 174.825 174.900 0.030 0.000 1.382 93 G CA 0.861 45.973 45.100 0.021 0.000 0.994 93 G HN 0.575 nan 8.290 nan 0.000 0.800 94 M N 0.471 120.093 119.600 0.036 0.000 2.322 94 M HA 0.787 5.267 4.480 -0.000 0.000 0.285 94 M C -0.961 175.360 176.300 0.036 0.000 1.119 94 M CA 0.274 55.600 55.300 0.044 0.000 0.953 94 M CB 2.066 34.702 32.600 0.060 0.000 1.701 94 M HN 1.866 nan 8.290 nan 0.000 0.479 95 A N 3.848 126.683 122.820 0.025 0.000 2.360 95 A HA 0.940 5.260 4.320 -0.000 0.000 0.309 95 A C -0.875 176.696 177.584 -0.021 0.000 1.311 95 A CA -0.128 51.920 52.037 0.017 0.000 0.805 95 A CB 0.239 19.254 19.000 0.026 0.000 1.144 95 A HN 1.261 nan 8.150 nan 0.000 0.486 96 A N 1.979 124.775 122.820 -0.040 0.000 2.355 96 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 96 A C 0.774 178.284 177.584 -0.122 0.000 1.117 96 A CA 0.346 52.302 52.037 -0.135 0.000 0.785 96 A CB 0.894 19.802 19.000 -0.153 0.000 1.254 96 A HN 2.249 nan 8.150 nan 0.000 0.453 97 S N -0.056 115.509 115.700 -0.224 0.000 4.054 97 S HA -0.306 4.164 4.470 -0.000 0.000 0.618 97 S C 1.531 176.163 174.600 0.052 0.000 2.026 97 S CA 2.009 60.162 58.200 -0.079 0.000 4.205 97 S CB -1.142 62.089 63.200 0.052 0.000 0.233 97 S HN 1.401 nan 8.310 nan 0.000 0.612 98 M N 2.080 121.722 119.600 0.069 0.000 2.260 98 M HA 0.023 4.503 4.480 -0.000 0.000 0.261 98 M C 1.985 178.378 176.300 0.156 0.000 1.066 98 M CA 2.466 57.824 55.300 0.097 0.000 1.082 98 M CB -1.406 31.215 32.600 0.035 0.000 1.388 98 M HN 0.636 nan 8.290 nan 0.000 0.419 99 G N -1.394 107.462 108.800 0.094 0.000 2.408 99 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 99 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 99 G C 1.535 176.489 174.900 0.090 0.000 1.150 99 G CA 0.826 45.979 45.100 0.088 0.000 0.776 99 G HN 0.602 nan 8.290 nan 0.000 0.542 100 A N 0.147 123.008 122.820 0.069 0.000 1.968 100 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 100 A C 2.085 179.725 177.584 0.093 0.000 1.169 100 A CA 1.196 53.263 52.037 0.050 0.000 0.638 100 A CB -0.444 18.553 19.000 -0.005 0.000 0.812 100 A HN 0.347 nan 8.150 nan 0.000 0.446 101 F N 0.753 120.702 119.950 -0.001 0.000 2.102 101 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 101 F C 1.880 177.705 175.800 0.043 0.000 1.105 101 F CA 1.732 59.732 58.000 -0.000 0.000 1.239 101 F CB -0.204 38.779 39.000 -0.029 0.000 0.991 101 F HN 0.137 nan 8.300 nan 0.000 0.474 102 L N -0.501 120.822 121.223 0.167 0.000 2.093 102 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 102 L C 2.395 179.296 176.870 0.052 0.000 1.085 102 L CA 0.764 55.680 54.840 0.126 0.000 0.755 102 L CB -0.844 41.327 42.059 0.185 0.000 0.904 102 L HN 0.282 nan 8.230 nan 0.000 0.435 103 L N 0.740 121.992 121.223 0.048 0.000 2.012 103 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 103 L C 2.551 179.419 176.870 -0.002 0.000 1.073 103 L CA 2.107 56.970 54.840 0.038 0.000 0.748 103 L CB -0.675 41.407 42.059 0.038 0.000 0.891 103 L HN 0.125 nan 8.230 nan 0.000 0.431 104 A N -0.824 121.966 122.820 -0.049 0.000 2.172 104 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 104 A C 2.186 179.704 177.584 -0.109 0.000 1.154 104 A CA 1.128 53.115 52.037 -0.084 0.000 0.701 104 A CB -0.921 18.012 19.000 -0.111 0.000 0.789 104 A HN 0.578 nan 8.150 nan 0.000 0.465 105 A N -0.345 122.413 122.820 -0.104 0.000 2.275 105 A HA 0.476 4.796 4.320 -0.000 0.000 0.212 105 A C 1.338 178.925 177.584 0.005 0.000 1.201 105 A CA 0.509 52.535 52.037 -0.018 0.000 0.843 105 A CB -0.728 18.345 19.000 0.121 0.000 0.873 105 A HN 0.630 nan 8.150 nan 0.000 0.492 106 G N -0.203 108.598 108.800 0.002 0.000 2.594 106 G HA2 0.357 4.316 3.960 -0.000 0.000 0.243 106 G HA3 0.357 4.316 3.960 -0.000 0.000 0.243 106 G C -0.063 174.832 174.900 -0.008 0.000 1.229 106 G CA -0.242 44.867 45.100 0.014 0.000 0.843 106 G HN 0.348 nan 8.290 nan 0.000 0.578 107 E N -0.022 120.177 120.200 -0.002 0.000 2.652 107 E HA 0.011 4.360 4.350 -0.000 0.000 0.255 107 E C 0.587 177.168 176.600 -0.033 0.000 0.952 107 E CA -0.048 56.343 56.400 -0.014 0.000 0.947 107 E CB 0.480 30.181 29.700 0.002 0.000 0.912 107 E HN 0.352 nan 8.360 nan 0.000 0.489 108 K N 3.521 123.898 120.400 -0.038 0.000 2.472 108 K HA 0.190 4.509 4.320 -0.000 0.000 0.280 108 K C 0.901 177.462 176.600 -0.065 0.000 1.028 108 K CA 1.329 57.584 56.287 -0.053 0.000 1.045 108 K CB -0.126 32.349 32.500 -0.042 0.000 0.902 108 K HN 0.681 nan 8.250 nan 0.000 0.478 109 G N 4.051 112.788 108.800 -0.104 0.000 2.213 109 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 109 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 109 G C 0.191 174.966 174.900 -0.210 0.000 0.991 109 G CA 0.249 45.273 45.100 -0.126 0.000 0.629 109 G HN 0.539 nan 8.290 nan 0.000 0.517 110 K N 0.496 120.777 120.400 -0.197 0.000 2.758 110 K HA 0.281 4.601 4.320 -0.000 0.000 0.208 110 K C 0.483 176.927 176.600 -0.260 0.000 1.091 110 K CA -0.283 55.883 56.287 -0.203 0.000 1.059 110 K CB 0.762 33.309 32.500 0.077 0.000 0.801 110 K HN 0.405 nan 8.250 nan 0.000 0.470 111 R N 0.737 120.992 120.500 -0.410 0.000 2.265 111 R HA 0.373 4.713 4.340 -0.000 0.000 0.328 111 R C -0.808 175.290 176.300 -0.336 0.000 0.969 111 R CA -0.457 55.521 56.100 -0.203 0.000 0.832 111 R CB 0.729 30.961 30.300 -0.113 0.000 1.139 111 R HN -0.055 nan 8.270 nan 0.000 0.457 112 Y N 0.534 120.836 120.300 0.004 0.000 2.630 112 Y HA 0.786 5.336 4.550 -0.000 0.000 0.337 112 Y C 0.103 175.989 175.900 -0.023 0.000 1.051 112 Y CA -1.175 56.918 58.100 -0.011 0.000 1.121 112 Y CB 2.019 40.467 38.460 -0.021 0.000 1.299 112 Y HN 0.574 nan 8.280 nan 0.000 0.498 113 A N 1.025 123.938 122.820 0.154 0.000 2.574 113 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 113 A C -1.672 175.937 177.584 0.042 0.000 1.062 113 A CA -0.774 51.302 52.037 0.065 0.000 0.686 113 A CB 0.975 20.002 19.000 0.044 0.000 1.285 113 A HN 0.716 nan 8.150 nan 0.000 0.403 114 L N 2.007 123.233 121.223 0.005 0.000 2.436 114 L HA 0.260 4.600 4.340 -0.000 0.000 0.265 114 L C -1.346 175.528 176.870 0.008 0.000 1.168 114 L CA -1.739 53.097 54.840 -0.006 0.000 0.815 114 L CB 0.912 42.955 42.059 -0.027 0.000 1.109 114 L HN 0.535 nan 8.230 nan 0.000 0.462 115 P HA -0.192 nan 4.420 nan 0.000 0.218 115 P C 0.318 177.624 177.300 0.009 0.000 1.154 115 P CA 1.660 64.766 63.100 0.010 0.000 0.872 115 P CB 0.128 31.832 31.700 0.007 0.000 0.790 116 N N -2.126 116.577 118.700 0.006 0.000 2.203 116 N HA 0.043 4.783 4.740 -0.000 0.000 0.207 116 N C -0.102 175.414 175.510 0.010 0.000 1.130 116 N CA -0.144 52.910 53.050 0.007 0.000 0.861 116 N CB 0.021 38.509 38.487 0.002 0.000 1.005 116 N HN 0.139 nan 8.380 nan 0.000 0.507 117 S N -0.056 115.651 115.700 0.012 0.000 2.593 117 S HA 0.231 4.701 4.470 -0.000 0.000 0.269 117 S C 0.045 174.662 174.600 0.029 0.000 1.334 117 S CA -0.432 57.778 58.200 0.018 0.000 1.015 117 S CB 1.385 64.592 63.200 0.013 0.000 0.912 117 S HN 0.088 nan 8.310 nan 0.000 0.541 118 E N -0.097 120.128 120.200 0.042 0.000 2.244 118 E HA 0.651 5.001 4.350 -0.000 0.000 0.266 118 E C -1.424 175.206 176.600 0.049 0.000 0.914 118 E CA -1.046 55.393 56.400 0.065 0.000 0.794 118 E CB 2.109 31.880 29.700 0.118 0.000 1.210 118 E HN 0.445 nan 8.360 nan 0.000 0.414 119 V N 3.046 122.979 119.914 0.031 0.000 2.638 119 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 119 V C -0.539 175.497 176.094 -0.097 0.000 1.052 119 V CA -0.736 61.549 62.300 -0.024 0.000 0.885 119 V CB 1.823 33.630 31.823 -0.027 0.000 0.999 119 V HN 0.629 nan 8.190 nan 0.000 0.424 120 M N 7.122 126.600 119.600 -0.203 0.000 2.393 120 M HA 0.694 5.174 4.480 -0.000 0.000 0.299 120 M C -1.595 174.468 176.300 -0.395 0.000 1.103 120 M CA -0.548 54.486 55.300 -0.444 0.000 0.910 120 M CB 1.972 34.059 32.600 -0.854 0.000 1.659 120 M HN 0.786 nan 8.290 nan 0.000 0.445 121 I N 1.921 122.273 120.570 -0.364 0.000 2.689 121 I HA 0.744 4.914 4.170 -0.000 0.000 0.299 121 I C -0.822 175.207 176.117 -0.147 0.000 1.059 121 I CA -0.558 60.612 61.300 -0.217 0.000 1.055 121 I CB 2.431 40.371 38.000 -0.100 0.000 1.243 121 I HN 0.979 nan 8.210 nan 0.000 0.425 122 H N 2.230 121.230 119.070 -0.118 0.000 3.365 122 H HA 0.483 5.039 4.556 -0.000 0.000 0.287 122 H C -1.638 173.651 175.328 -0.065 0.000 1.597 122 H CA -1.189 54.800 56.048 -0.099 0.000 1.192 122 H CB 0.922 30.613 29.762 -0.119 0.000 1.829 122 H HN 0.731 nan 8.280 nan 0.000 0.739 123 Q N 0.207 119.934 119.800 -0.122 0.000 2.297 123 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 123 Q C -2.937 172.868 176.000 -0.325 0.000 1.051 123 Q CA -2.189 53.514 55.803 -0.167 0.000 0.869 123 Q CB 1.879 30.551 28.738 -0.110 0.000 1.346 123 Q HN 0.265 nan 8.270 nan 0.000 0.457 124 P HA 0.025 nan 4.420 nan 0.000 0.266 124 P C -1.123 176.062 177.300 -0.192 0.000 1.195 124 P CA 0.301 63.293 63.100 -0.181 0.000 0.768 124 P CB 0.404 32.029 31.700 -0.126 0.000 0.838 125 L N 2.016 123.137 121.223 -0.169 0.000 2.334 125 L HA 0.866 5.206 4.340 -0.000 0.000 0.273 125 L C 0.904 177.725 176.870 -0.082 0.000 1.013 125 L CA -0.103 54.659 54.840 -0.131 0.000 0.816 125 L CB 2.038 44.022 42.059 -0.125 0.000 1.278 125 L HN 0.556 nan 8.230 nan 0.000 0.431 126 G N 0.314 109.075 108.800 -0.064 0.000 2.561 126 G HA2 0.686 4.646 3.960 -0.000 0.000 0.310 126 G HA3 0.686 4.646 3.960 -0.000 0.000 0.310 126 G C -1.524 173.355 174.900 -0.036 0.000 1.292 126 G CA -0.006 45.066 45.100 -0.047 0.000 0.811 126 G HN 0.866 nan 8.290 nan 0.000 0.482 127 G N -1.923 106.859 108.800 -0.029 0.000 2.660 127 G HA2 0.917 4.877 3.960 -0.000 0.000 0.290 127 G HA3 0.917 4.877 3.960 -0.000 0.000 0.290 127 G C -1.302 173.585 174.900 -0.021 0.000 1.432 127 G CA 0.297 45.383 45.100 -0.023 0.000 0.807 127 G HN 2.010 nan 8.290 nan 0.000 0.485 128 A N 0.190 123.000 122.820 -0.017 0.000 2.512 128 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 128 A C -1.208 176.368 177.584 -0.012 0.000 1.054 128 A CA -0.419 51.609 52.037 -0.015 0.000 0.756 128 A CB 2.122 21.112 19.000 -0.016 0.000 1.293 128 A HN 0.840 nan 8.150 nan 0.000 0.395 129 Q N 1.735 121.529 119.800 -0.011 0.000 2.331 129 Q HA 0.682 5.022 4.340 -0.000 0.000 0.272 129 Q C -0.081 175.914 176.000 -0.008 0.000 1.062 129 Q CA 0.325 56.123 55.803 -0.009 0.000 0.806 129 Q CB 2.095 30.828 28.738 -0.008 0.000 1.312 129 Q HN 2.471 nan 8.270 nan 0.000 0.431 130 G N 2.549 111.345 108.800 -0.007 0.000 2.260 130 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.250 130 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.250 130 G C -1.310 173.586 174.900 -0.006 0.000 1.340 130 G CA -0.826 44.270 45.100 -0.006 0.000 1.056 130 G HN 0.560 nan 8.290 nan 0.000 0.471 131 Q N 0.206 120.003 119.800 -0.006 0.000 2.421 131 Q HA 0.483 4.823 4.340 -0.000 0.000 0.255 131 Q C 1.757 177.754 176.000 -0.006 0.000 1.013 131 Q CA 0.178 55.978 55.803 -0.006 0.000 0.895 131 Q CB 1.356 30.091 28.738 -0.005 0.000 1.271 131 Q HN 1.121 nan 8.270 nan 0.000 0.460 132 A N 2.196 125.013 122.820 -0.006 0.000 1.915 132 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 132 A C 2.061 179.641 177.584 -0.007 0.000 1.198 132 A CA 2.562 54.595 52.037 -0.006 0.000 0.647 132 A CB -1.011 17.986 19.000 -0.005 0.000 0.825 132 A HN 0.853 nan 8.150 nan 0.000 0.456 133 T N -0.283 114.267 114.554 -0.006 0.000 2.759 133 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 133 T C 1.728 176.424 174.700 -0.007 0.000 1.042 133 T CA 1.749 63.845 62.100 -0.006 0.000 1.140 133 T CB -0.275 68.590 68.868 -0.005 0.000 0.864 133 T HN 0.709 nan 8.240 nan 0.000 0.455 134 E N 0.373 120.569 120.200 -0.007 0.000 2.107 134 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 134 E C 2.156 178.750 176.600 -0.010 0.000 0.982 134 E CA 0.714 57.109 56.400 -0.008 0.000 0.809 134 E CB -0.166 29.529 29.700 -0.008 0.000 0.756 134 E HN 0.466 nan 8.360 nan 0.000 0.459 135 I N 1.338 121.902 120.570 -0.010 0.000 2.286 135 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 135 I C 2.629 178.739 176.117 -0.012 0.000 1.115 135 I CA 1.068 62.361 61.300 -0.011 0.000 1.392 135 I CB -0.167 37.827 38.000 -0.010 0.000 1.065 135 I HN 0.155 nan 8.210 nan 0.000 0.418 136 E N 1.625 121.818 120.200 -0.011 0.000 2.051 136 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 136 E C 2.334 178.927 176.600 -0.012 0.000 0.991 136 E CA 1.387 57.781 56.400 -0.011 0.000 0.799 136 E CB -0.020 29.674 29.700 -0.009 0.000 0.748 136 E HN 0.439 nan 8.360 nan 0.000 0.449 137 I N 1.025 121.589 120.570 -0.011 0.000 2.163 137 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 137 I C 2.598 178.706 176.117 -0.015 0.000 1.085 137 I CA 1.204 62.497 61.300 -0.012 0.000 1.347 137 I CB -0.341 37.653 38.000 -0.011 0.000 1.044 137 I HN 0.202 nan 8.210 nan 0.000 0.408 138 A N 0.545 123.356 122.820 -0.016 0.000 1.933 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 138 A C 2.522 180.092 177.584 -0.023 0.000 1.175 138 A CA 1.778 53.803 52.037 -0.019 0.000 0.628 138 A CB -0.794 18.194 19.000 -0.019 0.000 0.814 138 A HN 0.440 nan 8.150 nan 0.000 0.444 139 A N -0.036 122.772 122.820 -0.021 0.000 1.858 139 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 139 A C 2.108 179.678 177.584 -0.023 0.000 1.190 139 A CA 1.791 53.814 52.037 -0.022 0.000 0.617 139 A CB -0.483 18.506 19.000 -0.019 0.000 0.827 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 K N -0.815 119.573 120.400 -0.019 0.000 2.103 140 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 140 K C 2.377 178.964 176.600 -0.021 0.000 1.048 140 K CA 1.624 57.901 56.287 -0.018 0.000 0.930 140 K CB -0.176 32.315 32.500 -0.014 0.000 0.716 140 K HN 0.513 nan 8.250 nan 0.000 0.444 141 R N 1.259 121.745 120.500 -0.023 0.000 2.062 141 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 141 R C 2.289 178.568 176.300 -0.036 0.000 1.136 141 R CA 1.317 57.401 56.100 -0.027 0.000 0.948 141 R CB -0.327 29.957 30.300 -0.026 0.000 0.845 141 R HN 0.167 nan 8.270 nan 0.000 0.430 142 I N 0.842 121.388 120.570 -0.039 0.000 2.361 142 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 142 I C 1.799 177.887 176.117 -0.050 0.000 1.133 142 I CA 1.173 62.443 61.300 -0.049 0.000 1.413 142 I CB 0.088 38.057 38.000 -0.051 0.000 1.073 142 I HN 0.325 nan 8.210 nan 0.000 0.424 143 L N -0.074 121.126 121.223 -0.039 0.000 2.093 143 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 143 L C 2.415 179.265 176.870 -0.034 0.000 1.085 143 L CA 1.047 55.866 54.840 -0.035 0.000 0.755 143 L CB -0.432 41.612 42.059 -0.026 0.000 0.904 143 L HN 0.285 nan 8.230 nan 0.000 0.435 144 L N -0.635 120.569 121.223 -0.032 0.000 2.056 144 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 144 L C 2.496 179.341 176.870 -0.042 0.000 1.078 144 L CA 1.172 55.995 54.840 -0.030 0.000 0.749 144 L CB -0.362 41.682 42.059 -0.025 0.000 0.901 144 L HN 0.267 nan 8.230 nan 0.000 0.433 145 L N -0.583 120.607 121.223 -0.055 0.000 2.046 145 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 145 L C 2.815 179.628 176.870 -0.095 0.000 1.077 145 L CA 1.261 56.052 54.840 -0.082 0.000 0.747 145 L CB -0.550 41.454 42.059 -0.091 0.000 0.896 145 L HN 0.282 nan 8.230 nan 0.000 0.432 146 R N 0.311 120.765 120.500 -0.076 0.000 2.081 146 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 146 R C 1.949 178.221 176.300 -0.046 0.000 1.131 146 R CA 2.116 58.174 56.100 -0.069 0.000 0.960 146 R CB -0.190 30.077 30.300 -0.055 0.000 0.856 146 R HN 0.302 nan 8.270 nan 0.000 0.436 147 D N 0.173 120.552 120.400 -0.035 0.000 2.117 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 147 D C 1.876 178.167 176.300 -0.014 0.000 0.982 147 D CA 1.428 55.418 54.000 -0.017 0.000 0.828 147 D CB 0.076 40.868 40.800 -0.013 0.000 0.967 147 D HN 0.168 nan 8.370 nan 0.000 0.464 148 K N -0.258 120.123 120.400 -0.031 0.000 2.026 148 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 148 K C 2.278 178.858 176.600 -0.033 0.000 1.048 148 K CA 1.061 57.331 56.287 -0.029 0.000 0.929 148 K CB -0.182 32.288 32.500 -0.049 0.000 0.713 148 K HN 0.184 nan 8.250 nan 0.000 0.439 149 L N 1.032 122.194 121.223 -0.102 0.000 2.046 149 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 149 L C 2.107 179.033 176.870 0.094 0.000 1.077 149 L CA 0.995 55.757 54.840 -0.129 0.000 0.747 149 L CB -0.574 41.286 42.059 -0.331 0.000 0.896 149 L HN 0.266 nan 8.230 nan 0.000 0.432 150 N N 0.337 119.064 118.700 0.045 0.000 2.142 150 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 150 N C 1.769 177.325 175.510 0.075 0.000 1.023 150 N CA 1.136 54.230 53.050 0.073 0.000 0.852 150 N CB -0.118 38.394 38.487 0.041 0.000 0.998 150 N HN 0.296 nan 8.380 nan 0.000 0.424 151 K N 0.317 120.750 120.400 0.056 0.000 2.097 151 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 151 K C 1.884 178.522 176.600 0.064 0.000 1.049 151 K CA 0.709 57.025 56.287 0.049 0.000 0.933 151 K CB 0.003 32.526 32.500 0.038 0.000 0.717 151 K HN -0.033 nan 8.250 nan 0.000 0.442 152 V N 1.560 121.534 119.914 0.100 0.000 2.379 152 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 152 V C 2.165 178.284 176.094 0.041 0.000 1.044 152 V CA 1.392 63.745 62.300 0.088 0.000 1.036 152 V CB -0.329 31.573 31.823 0.132 0.000 0.664 152 V HN 0.298 nan 8.190 nan 0.000 0.453 153 L N 0.023 121.311 121.223 0.108 0.000 2.042 153 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 153 L C 2.735 179.626 176.870 0.035 0.000 1.076 153 L CA 1.657 56.536 54.840 0.064 0.000 0.749 153 L CB -0.739 41.410 42.059 0.150 0.000 0.893 153 L HN 0.398 nan 8.230 nan 0.000 0.432 154 A N 0.012 122.856 122.820 0.038 0.000 1.877 154 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 154 A C 2.103 179.680 177.584 -0.011 0.000 1.186 154 A CA 1.822 53.863 52.037 0.006 0.000 0.620 154 A CB -0.498 18.509 19.000 0.012 0.000 0.822 154 A HN 0.445 nan 8.150 nan 0.000 0.443 155 E N -0.691 119.511 120.200 0.004 0.000 2.058 155 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 155 E C 2.349 178.942 176.600 -0.012 0.000 0.997 155 E CA 1.180 57.581 56.400 0.001 0.000 0.801 155 E CB -0.139 29.575 29.700 0.023 0.000 0.746 155 E HN 0.355 nan 8.360 nan 0.000 0.450 156 R N 0.032 120.519 120.500 -0.021 0.000 2.090 156 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 156 R C 2.536 178.812 176.300 -0.041 0.000 1.110 156 R CA 1.767 57.845 56.100 -0.036 0.000 0.973 156 R CB -0.883 29.373 30.300 -0.073 0.000 0.869 156 R HN 0.372 nan 8.270 nan 0.000 0.440 157 T N -3.680 110.848 114.554 -0.043 0.000 3.035 157 T HA 0.170 4.519 4.350 -0.000 0.000 0.259 157 T C 1.507 176.148 174.700 -0.098 0.000 1.078 157 T CA 0.976 63.037 62.100 -0.065 0.000 1.132 157 T CB 0.373 69.189 68.868 -0.085 0.000 0.900 157 T HN 0.377 nan 8.240 nan 0.000 0.480 158 G N 0.753 109.503 108.800 -0.084 0.000 2.194 158 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 158 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 158 G C 0.036 174.872 174.900 -0.107 0.000 0.987 158 G CA -0.112 44.939 45.100 -0.082 0.000 0.635 158 G HN 0.621 nan 8.290 nan 0.000 0.520 159 Q N 1.234 120.941 119.800 -0.156 0.000 2.394 159 Q HA 0.371 4.711 4.340 -0.000 0.000 0.248 159 Q C -2.041 173.903 176.000 -0.093 0.000 0.992 159 Q CA -1.130 54.565 55.803 -0.180 0.000 0.888 159 Q CB 1.019 29.569 28.738 -0.314 0.000 1.257 159 Q HN 0.370 nan 8.270 nan 0.000 0.462 160 P HA -0.003 nan 4.420 nan 0.000 0.274 160 P C 0.654 177.945 177.300 -0.016 0.000 1.231 160 P CA -0.314 62.765 63.100 -0.035 0.000 0.790 160 P CB 0.762 32.446 31.700 -0.027 0.000 0.951 161 L N 2.624 123.846 121.223 -0.003 0.000 2.079 161 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 161 L C 2.391 179.272 176.870 0.018 0.000 1.081 161 L CA 2.106 56.953 54.840 0.012 0.000 0.752 161 L CB -1.324 40.742 42.059 0.012 0.000 0.896 161 L HN 0.527 nan 8.230 nan 0.000 0.433 162 E N -1.650 118.557 120.200 0.013 0.000 2.153 162 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 162 E C 1.882 178.499 176.600 0.028 0.000 0.988 162 E CA 1.553 57.963 56.400 0.017 0.000 0.811 162 E CB -0.648 29.059 29.700 0.011 0.000 0.746 162 E HN 0.367 nan 8.360 nan 0.000 0.466 163 V N 1.460 121.390 119.914 0.027 0.000 2.323 163 V HA -0.211 3.908 4.120 -0.000 0.000 0.244 163 V C 2.404 178.557 176.094 0.098 0.000 1.041 163 V CA 1.222 63.551 62.300 0.050 0.000 1.025 163 V CB -0.339 31.491 31.823 0.012 0.000 0.656 163 V HN 0.337 nan 8.190 nan 0.000 0.451 164 I N 0.262 120.887 120.570 0.090 0.000 2.208 164 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 164 I C 2.498 178.670 176.117 0.092 0.000 1.097 164 I CA 1.643 63.021 61.300 0.130 0.000 1.363 164 I CB -1.288 36.772 38.000 0.100 0.000 1.051 164 I HN 0.490 nan 8.210 nan 0.000 0.413 165 E N 0.786 121.022 120.200 0.060 0.000 2.038 165 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 165 E C 2.217 178.841 176.600 0.039 0.000 1.000 165 E CA 1.701 58.125 56.400 0.040 0.000 0.803 165 E CB -0.242 29.474 29.700 0.027 0.000 0.750 165 E HN 0.594 nan 8.360 nan 0.000 0.448 166 R N 0.933 121.458 120.500 0.043 0.000 2.115 166 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 166 R C 1.341 177.667 176.300 0.043 0.000 1.100 166 R CA 1.594 57.717 56.100 0.038 0.000 0.980 166 R CB -0.167 30.155 30.300 0.037 0.000 0.875 166 R HN 0.002 nan 8.270 nan 0.000 0.445 167 D N 0.910 121.349 120.400 0.065 0.000 2.312 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 167 D C 1.211 177.520 176.300 0.015 0.000 0.964 167 D CA 1.709 55.739 54.000 0.051 0.000 0.877 167 D CB 0.128 40.993 40.800 0.110 0.000 0.924 167 D HN 0.538 nan 8.370 nan 0.000 0.515 168 T N -2.922 111.650 114.554 0.031 0.000 3.105 168 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 168 T C 1.276 175.989 174.700 0.022 0.000 1.047 168 T CA -0.189 61.927 62.100 0.026 0.000 0.944 168 T CB 0.468 69.361 68.868 0.043 0.000 1.016 168 T HN -0.191 nan 8.240 nan 0.000 0.544 169 D N 1.691 122.101 120.400 0.017 0.000 2.123 169 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 169 D C 0.915 177.221 176.300 0.009 0.000 0.992 169 D CA 1.260 55.265 54.000 0.009 0.000 0.833 169 D CB 0.286 41.093 40.800 0.012 0.000 0.954 169 D HN 0.228 nan 8.370 nan 0.000 0.455 170 R N -0.276 120.236 120.500 0.021 0.000 2.912 170 R HA 0.349 4.689 4.340 -0.000 0.000 0.262 170 R C -1.390 174.934 176.300 0.040 0.000 1.057 170 R CA -0.790 55.331 56.100 0.035 0.000 0.981 170 R CB 0.963 31.286 30.300 0.039 0.000 1.201 170 R HN -0.137 nan 8.270 nan 0.000 0.484 171 D N 0.875 121.311 120.400 0.059 0.000 2.570 171 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 171 D C -0.440 175.792 176.300 -0.114 0.000 1.171 171 D CA 0.920 54.889 54.000 -0.051 0.000 0.879 171 D CB 0.007 40.834 40.800 0.044 0.000 1.143 171 D HN 0.322 nan 8.370 nan 0.000 0.511 172 N N 2.963 121.502 118.700 -0.269 0.000 2.626 172 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 172 N C -1.068 174.254 175.510 -0.314 0.000 1.005 172 N CA -0.593 52.341 53.050 -0.193 0.000 0.905 172 N CB 0.375 38.762 38.487 -0.167 0.000 1.128 172 N HN 0.078 nan 8.380 nan 0.000 0.512 173 F N 2.441 122.343 119.950 -0.079 0.000 2.420 173 F HA 0.389 4.916 4.527 -0.000 0.000 0.352 173 F C 0.645 176.396 175.800 -0.081 0.000 1.108 173 F CA -0.291 57.663 58.000 -0.077 0.000 1.162 173 F CB 1.119 40.087 39.000 -0.054 0.000 1.118 173 F HN 0.122 nan 8.300 nan 0.000 0.510 174 K N 1.552 121.989 120.400 0.063 0.000 2.385 174 K HA 0.533 4.853 4.320 -0.000 0.000 0.248 174 K C -0.486 176.137 176.600 0.038 0.000 0.955 174 K CA -0.958 55.337 56.287 0.013 0.000 0.816 174 K CB 2.182 34.638 32.500 -0.074 0.000 1.250 174 K HN 0.669 nan 8.250 nan 0.000 0.434 175 S N 0.225 115.942 115.700 0.029 0.000 2.681 175 S HA 0.323 4.793 4.470 -0.000 0.000 0.270 175 S C 1.239 175.853 174.600 0.023 0.000 1.209 175 S CA -0.213 58.004 58.200 0.028 0.000 0.988 175 S CB 1.394 64.608 63.200 0.022 0.000 1.006 175 S HN 0.696 nan 8.310 nan 0.000 0.558 176 A N 0.555 123.388 122.820 0.023 0.000 1.908 176 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 176 A C 2.151 179.750 177.584 0.025 0.000 1.181 176 A CA 1.683 53.735 52.037 0.024 0.000 0.627 176 A CB -1.165 17.849 19.000 0.023 0.000 0.818 176 A HN 0.931 nan 8.150 nan 0.000 0.445 177 E N -0.437 119.778 120.200 0.024 0.000 2.051 177 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 177 E C 2.058 178.679 176.600 0.034 0.000 0.991 177 E CA 1.472 57.888 56.400 0.026 0.000 0.799 177 E CB -0.223 29.491 29.700 0.023 0.000 0.748 177 E HN 0.749 nan 8.360 nan 0.000 0.449 178 E N 0.459 120.679 120.200 0.033 0.000 2.085 178 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 178 E C 2.057 178.694 176.600 0.062 0.000 0.994 178 E CA 0.894 57.319 56.400 0.043 0.000 0.801 178 E CB -0.121 29.590 29.700 0.019 0.000 0.743 178 E HN 0.198 nan 8.360 nan 0.000 0.453 179 A N 1.285 124.128 122.820 0.039 0.000 1.902 179 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 179 A C 2.195 179.830 177.584 0.084 0.000 1.181 179 A CA 1.217 53.285 52.037 0.051 0.000 0.623 179 A CB -0.570 18.444 19.000 0.024 0.000 0.818 179 A HN 0.248 nan 8.150 nan 0.000 0.443 180 L N 0.069 121.324 121.223 0.053 0.000 2.017 180 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 180 L C 2.077 178.977 176.870 0.050 0.000 1.073 180 L CA 2.473 57.335 54.840 0.037 0.000 0.745 180 L CB -0.575 41.495 42.059 0.019 0.000 0.894 180 L HN 0.503 nan 8.230 nan 0.000 0.432 181 E N -1.865 118.375 120.200 0.067 0.000 2.338 181 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 181 E C 1.588 178.247 176.600 0.099 0.000 1.007 181 E CA 0.914 57.354 56.400 0.066 0.000 0.849 181 E CB -0.113 29.625 29.700 0.063 0.000 0.774 181 E HN 0.609 nan 8.360 nan 0.000 0.506 182 Y N -0.140 120.155 120.300 -0.009 0.000 2.476 182 Y HA 0.116 4.666 4.550 -0.000 0.000 0.283 182 Y C 1.557 177.448 175.900 -0.015 0.000 1.109 182 Y CA 1.179 59.274 58.100 -0.009 0.000 1.246 182 Y CB 0.902 39.358 38.460 -0.006 0.000 1.068 182 Y HN 0.060 nan 8.280 nan 0.000 0.552 183 G N -0.497 108.347 108.800 0.073 0.000 2.168 183 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.197 183 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.197 183 G C 0.835 175.757 174.900 0.036 0.000 0.997 183 G CA 0.322 45.423 45.100 0.001 0.000 0.658 183 G HN 0.359 nan 8.290 nan 0.000 0.513 184 L N 0.350 121.635 121.223 0.102 0.000 2.240 184 L HA 0.382 4.722 4.340 -0.000 0.000 0.211 184 L C 1.682 178.560 176.870 0.013 0.000 1.106 184 L CA 1.406 56.286 54.840 0.068 0.000 0.793 184 L CB -0.172 41.940 42.059 0.088 0.000 0.927 184 L HN 0.629 nan 8.230 nan 0.000 0.446 185 I N -5.875 114.697 120.570 0.005 0.000 3.145 185 I HA 0.376 4.546 4.170 -0.000 0.000 0.313 185 I C -0.398 175.681 176.117 -0.064 0.000 1.122 185 I CA -0.791 60.487 61.300 -0.036 0.000 0.987 185 I CB 2.014 40.002 38.000 -0.019 0.000 1.236 185 I HN -0.219 nan 8.210 nan 0.000 0.453 186 D N 1.101 121.420 120.400 -0.134 0.000 2.431 186 D HA 0.221 4.861 4.640 -0.000 0.000 0.227 186 D C -0.069 176.148 176.300 -0.138 0.000 1.030 186 D CA 0.742 54.654 54.000 -0.147 0.000 0.897 186 D CB 0.859 41.533 40.800 -0.209 0.000 1.058 186 D HN 0.463 nan 8.370 nan 0.000 0.500 187 K N 0.382 120.679 120.400 -0.171 0.000 2.536 187 K HA 0.520 4.840 4.320 -0.000 0.000 0.269 187 K C -1.041 175.586 176.600 0.044 0.000 0.965 187 K CA -0.613 55.637 56.287 -0.061 0.000 0.860 187 K CB 3.030 35.499 32.500 -0.051 0.000 1.423 187 K HN -0.183 nan 8.250 nan 0.000 0.438 188 I N 3.202 123.815 120.570 0.072 0.000 2.354 188 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 188 I C -0.239 175.936 176.117 0.097 0.000 0.989 188 I CA -0.904 60.444 61.300 0.081 0.000 1.188 188 I CB 1.087 39.114 38.000 0.044 0.000 1.342 188 I HN 0.311 nan 8.210 nan 0.000 0.457 189 L N 6.236 127.516 121.223 0.095 0.000 2.410 189 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 189 L C 1.185 178.068 176.870 0.021 0.000 1.152 189 L CA 0.138 55.007 54.840 0.048 0.000 0.855 189 L CB 0.757 42.809 42.059 -0.012 0.000 1.129 189 L HN 0.771 nan 8.230 nan 0.000 0.463 190 T N -2.456 112.107 114.554 0.016 0.000 3.330 190 T HA 0.153 4.502 4.350 -0.000 0.000 0.240 190 T C 0.727 175.428 174.700 0.000 0.000 0.988 190 T CA -0.115 61.990 62.100 0.009 0.000 1.253 190 T CB 0.345 69.222 68.868 0.015 0.000 1.163 190 T HN 0.454 nan 8.240 nan 0.000 0.382 191 H N 0.000 119.071 119.070 0.001 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.047 56.048 -0.003 0.000 1.023 191 H CB 0.000 29.762 29.762 0.001 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496