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 3hnw_1_A DATA FIRST_RESID 6 DATA SEQUENCE TAEVILGGKV IKLGGYESEE YLQRVASYIN NKITEFNKEE SYRRXSAELR DATA SEQUENCE TDXXYLNIAD DYFKAKKXAD SLSLDIENKD KEIYDLKHEL IAAQIKAESS DATA SEQUENCE AKEIKELKSE INKYQKNIVK LETELNDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.727 174.700 0.045 0.000 1.109 6 T CA 0.000 62.127 62.100 0.045 0.000 1.349 6 T CB 0.000 68.895 68.868 0.044 0.000 0.612 7 A N 1.099 123.949 122.820 0.050 0.000 2.402 7 A HA 0.774 5.094 4.320 0.000 0.000 0.291 7 A C -0.753 176.848 177.584 0.028 0.000 1.051 7 A CA -0.617 51.444 52.037 0.040 0.000 0.716 7 A CB 1.066 20.098 19.000 0.053 0.000 1.223 7 A HN 1.087 nan 8.150 nan 0.000 0.425 8 E N 1.353 121.562 120.200 0.016 0.000 2.266 8 E HA 0.808 5.158 4.350 0.000 0.000 0.268 8 E C -1.054 175.544 176.600 -0.003 0.000 0.879 8 E CA -0.877 55.528 56.400 0.008 0.000 0.762 8 E CB 2.231 31.938 29.700 0.011 0.000 1.199 8 E HN 0.429 nan 8.360 nan 0.000 0.422 9 V N 1.953 121.861 119.914 -0.011 0.000 3.232 9 V HA 0.385 4.505 4.120 0.000 0.000 0.303 9 V C -0.386 175.698 176.094 -0.017 0.000 1.311 9 V CA -1.061 61.228 62.300 -0.019 0.000 1.061 9 V CB 1.852 33.652 31.823 -0.038 0.000 1.085 9 V HN 0.765 nan 8.190 nan 0.000 0.447 10 I N 2.060 122.619 120.570 -0.018 0.000 2.428 10 I HA 0.451 4.621 4.170 0.000 0.000 0.289 10 I C -1.048 175.057 176.117 -0.020 0.000 1.019 10 I CA -0.259 61.032 61.300 -0.015 0.000 1.351 10 I CB 1.378 39.370 38.000 -0.013 0.000 1.412 10 I HN 0.373 nan 8.210 nan 0.000 0.513 11 L N 5.653 126.866 121.223 -0.016 0.000 2.476 11 L HA 0.513 4.853 4.340 0.000 0.000 0.269 11 L C 0.451 177.314 176.870 -0.011 0.000 0.965 11 L CA 0.164 54.993 54.840 -0.017 0.000 0.845 11 L CB 1.662 43.711 42.059 -0.017 0.000 1.259 11 L HN 0.777 nan 8.230 nan 0.000 0.403 12 G N 2.962 111.754 108.800 -0.014 0.000 2.186 12 G HA2 -0.072 3.888 3.960 0.000 0.000 0.266 12 G HA3 -0.072 3.888 3.960 0.000 0.000 0.266 12 G C 0.960 175.857 174.900 -0.005 0.000 0.982 12 G CA 0.808 45.902 45.100 -0.009 0.000 0.670 12 G HN 2.028 nan 8.290 nan 0.000 0.533 13 G N -1.904 106.892 108.800 -0.006 0.000 2.227 13 G HA2 -0.060 3.900 3.960 0.000 0.000 0.168 13 G HA3 -0.060 3.900 3.960 0.000 0.000 0.168 13 G C -0.014 174.884 174.900 -0.003 0.000 1.006 13 G CA 0.572 45.670 45.100 -0.004 0.000 0.684 13 G HN 0.946 nan 8.290 nan 0.000 0.489 14 K N 0.345 120.743 120.400 -0.003 0.000 2.378 14 K HA 0.613 4.933 4.320 0.000 0.000 0.252 14 K C -0.195 176.404 176.600 -0.001 0.000 0.931 14 K CA -0.882 55.405 56.287 -0.001 0.000 0.794 14 K CB 3.077 35.578 32.500 0.001 0.000 1.181 14 K HN -0.002 nan 8.250 nan 0.000 0.425 15 V N 5.082 124.996 119.914 0.000 0.000 2.352 15 V HA 0.153 4.273 4.120 0.000 0.000 0.253 15 V C 0.159 176.256 176.094 0.004 0.000 1.083 15 V CA -0.377 61.924 62.300 0.001 0.000 0.993 15 V CB -0.989 30.835 31.823 0.002 0.000 1.111 15 V HN 0.580 nan 8.190 nan 0.000 0.490 16 I N 1.626 122.198 120.570 0.005 0.000 2.460 16 I HA 0.682 4.852 4.170 0.000 0.000 0.298 16 I C -0.271 175.855 176.117 0.014 0.000 0.989 16 I CA -0.662 60.645 61.300 0.011 0.000 1.173 16 I CB 1.365 39.373 38.000 0.014 0.000 1.338 16 I HN 0.314 nan 8.210 nan 0.000 0.456 17 K N 5.901 126.314 120.400 0.021 0.000 2.206 17 K HA 0.691 5.011 4.320 0.000 0.000 0.264 17 K C -1.297 175.330 176.600 0.044 0.000 0.967 17 K CA -0.584 55.720 56.287 0.028 0.000 0.844 17 K CB 1.473 33.988 32.500 0.025 0.000 1.099 17 K HN 0.726 nan 8.250 nan 0.000 0.441 18 L N 0.980 122.239 121.223 0.060 0.000 2.170 18 L HA 0.761 5.101 4.340 0.000 0.000 0.247 18 L C -0.104 176.840 176.870 0.123 0.000 1.078 18 L CA -0.937 53.964 54.840 0.101 0.000 0.936 18 L CB 2.410 44.553 42.059 0.140 0.000 1.528 18 L HN 0.821 nan 8.230 nan 0.000 0.455 19 G N -2.163 106.737 108.800 0.166 0.000 2.684 19 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 19 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 19 G C -0.122 174.852 174.900 0.123 0.000 1.425 19 G CA 0.197 45.383 45.100 0.144 0.000 0.822 19 G HN 0.976 nan 8.290 nan 0.000 0.482 20 G N -1.523 107.299 108.800 0.038 0.000 2.541 20 G HA2 -0.159 3.801 3.960 0.000 0.000 0.201 20 G HA3 -0.159 3.801 3.960 0.000 0.000 0.201 20 G C 0.272 175.071 174.900 -0.169 0.000 1.026 20 G CA 0.143 45.144 45.100 -0.166 0.000 0.687 20 G HN 0.836 nan 8.290 nan 0.000 0.492 21 Y N 2.072 122.399 120.300 0.045 0.000 2.340 21 Y HA 0.480 5.030 4.550 -0.000 0.000 0.327 21 Y C 2.059 177.988 175.900 0.048 0.000 1.321 21 Y CA -0.180 57.959 58.100 0.065 0.000 1.433 21 Y CB 0.548 39.083 38.460 0.124 0.000 1.373 21 Y HN 0.246 nan 8.280 nan 0.000 0.538 22 E N 0.090 120.410 120.200 0.199 0.000 2.016 22 E HA -0.070 4.280 4.350 0.000 0.000 0.190 22 E C 0.361 177.017 176.600 0.094 0.000 0.985 22 E CA 1.102 57.550 56.400 0.081 0.000 0.802 22 E CB -0.256 29.431 29.700 -0.022 0.000 0.762 22 E HN 0.337 nan 8.360 nan 0.000 0.448 23 S N -0.584 115.197 115.700 0.136 0.000 2.607 23 S HA 0.176 4.646 4.470 0.000 0.000 0.303 23 S C 0.570 175.243 174.600 0.123 0.000 1.086 23 S CA -0.513 57.757 58.200 0.116 0.000 0.995 23 S CB 2.041 65.305 63.200 0.107 0.000 1.084 23 S HN 0.303 nan 8.310 nan 0.000 0.507 24 E N 1.184 121.433 120.200 0.081 0.000 2.110 24 E HA -0.173 4.177 4.350 0.000 0.000 0.193 24 E C 1.336 177.967 176.600 0.052 0.000 0.988 24 E CA 1.717 58.151 56.400 0.056 0.000 0.804 24 E CB -0.005 29.718 29.700 0.039 0.000 0.745 24 E HN 0.783 nan 8.360 nan 0.000 0.458 25 E N -0.550 119.692 120.200 0.069 0.000 2.077 25 E HA -0.221 4.129 4.350 0.000 0.000 0.193 25 E C 1.836 178.488 176.600 0.087 0.000 0.989 25 E CA 1.238 57.677 56.400 0.065 0.000 0.800 25 E CB -0.274 29.466 29.700 0.067 0.000 0.746 25 E HN 0.363 nan 8.360 nan 0.000 0.452 26 Y N 1.434 121.735 120.300 0.001 0.000 2.184 26 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 26 Y C 2.198 178.081 175.900 -0.028 0.000 1.129 26 Y CA 1.056 59.154 58.100 -0.004 0.000 1.144 26 Y CB -0.259 38.209 38.460 0.014 0.000 0.995 26 Y HN 0.032 nan 8.280 nan 0.000 0.513 27 L N 0.700 121.916 121.223 -0.010 0.000 2.043 27 L HA -0.276 4.064 4.340 0.000 0.000 0.212 27 L C 2.205 178.954 176.870 -0.202 0.000 1.075 27 L CA 2.121 56.847 54.840 -0.190 0.000 0.752 27 L CB -0.732 41.252 42.059 -0.125 0.000 0.891 27 L HN 0.283 nan 8.230 nan 0.000 0.432 28 Q N -0.629 119.105 119.800 -0.111 0.000 2.135 28 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 28 Q C 2.386 178.320 176.000 -0.110 0.000 0.981 28 Q CA 1.850 57.601 55.803 -0.088 0.000 0.856 28 Q CB -0.154 28.559 28.738 -0.042 0.000 0.902 28 Q HN 0.446 nan 8.270 nan 0.000 0.425 29 R N -0.653 119.749 120.500 -0.164 0.000 2.073 29 R HA -0.115 4.225 4.340 0.000 0.000 0.234 29 R C 2.180 178.379 176.300 -0.169 0.000 1.134 29 R CA 1.495 57.493 56.100 -0.169 0.000 0.952 29 R CB -0.412 29.754 30.300 -0.223 0.000 0.850 29 R HN 0.173 nan 8.270 nan 0.000 0.433 30 V N 1.066 120.794 119.914 -0.310 0.000 2.287 30 V HA -0.294 3.826 4.120 0.000 0.000 0.248 30 V C 2.511 178.594 176.094 -0.019 0.000 1.053 30 V CA 2.071 64.264 62.300 -0.178 0.000 1.027 30 V CB -0.853 30.784 31.823 -0.311 0.000 0.646 30 V HN 0.429 nan 8.190 nan 0.000 0.447 31 A N -1.042 121.726 122.820 -0.088 0.000 1.908 31 A HA -0.246 4.074 4.320 0.000 0.000 0.218 31 A C 2.536 180.107 177.584 -0.022 0.000 1.181 31 A CA 2.408 54.412 52.037 -0.054 0.000 0.627 31 A CB -0.727 18.229 19.000 -0.073 0.000 0.818 31 A HN 0.468 nan 8.150 nan 0.000 0.445 32 S N -2.216 113.479 115.700 -0.009 0.000 2.377 32 S HA -0.098 4.372 4.470 0.000 0.000 0.223 32 S C 1.819 176.440 174.600 0.036 0.000 1.030 32 S CA 1.165 59.367 58.200 0.003 0.000 0.970 32 S CB -0.529 62.672 63.200 0.001 0.000 0.830 32 S HN 0.675 nan 8.310 nan 0.000 0.473 33 Y N 2.657 122.920 120.300 -0.061 0.000 2.040 33 Y HA -0.243 4.307 4.550 -0.000 0.000 0.275 33 Y C 1.780 177.666 175.900 -0.023 0.000 1.171 33 Y CA 1.903 59.977 58.100 -0.044 0.000 1.123 33 Y CB -0.904 37.524 38.460 -0.054 0.000 0.963 33 Y HN 0.274 nan 8.280 nan 0.000 0.493 34 I N 0.541 120.955 120.570 -0.261 0.000 2.087 34 I HA -0.460 3.710 4.170 0.000 0.000 0.240 34 I C 2.214 178.224 176.117 -0.178 0.000 1.054 34 I CA 1.904 63.025 61.300 -0.297 0.000 1.311 34 I CB -0.735 37.208 38.000 -0.095 0.000 1.024 34 I HN 0.347 nan 8.210 nan 0.000 0.402 35 N N 0.974 119.618 118.700 -0.092 0.000 2.061 35 N HA -0.262 4.478 4.740 0.000 0.000 0.193 35 N C 1.564 177.034 175.510 -0.067 0.000 1.030 35 N CA 1.665 54.678 53.050 -0.061 0.000 0.856 35 N CB -1.002 37.462 38.487 -0.037 0.000 1.023 35 N HN 0.492 nan 8.380 nan 0.000 0.424 36 N N 0.987 119.642 118.700 -0.075 0.000 2.166 36 N HA -0.152 4.588 4.740 0.000 0.000 0.186 36 N C 1.551 176.994 175.510 -0.112 0.000 1.019 36 N CA 0.898 53.903 53.050 -0.075 0.000 0.856 36 N CB 0.034 38.489 38.487 -0.053 0.000 0.993 36 N HN 0.221 nan 8.380 nan 0.000 0.426 37 K N 0.324 120.628 120.400 -0.160 0.000 2.148 37 K HA -0.006 4.314 4.320 0.000 0.000 0.204 37 K C 2.004 178.583 176.600 -0.036 0.000 1.050 37 K CA 0.748 56.932 56.287 -0.172 0.000 0.942 37 K CB 0.104 32.455 32.500 -0.248 0.000 0.724 37 K HN 0.216 nan 8.250 nan 0.000 0.446 38 I N -0.072 120.487 120.570 -0.019 0.000 2.480 38 I HA -0.195 3.975 4.170 0.000 0.000 0.251 38 I C 1.991 178.104 176.117 -0.006 0.000 1.124 38 I CA 0.839 62.152 61.300 0.022 0.000 1.444 38 I CB -0.139 37.861 38.000 0.000 0.000 1.098 38 I HN 0.132 nan 8.210 nan 0.000 0.428 39 T N 0.413 114.948 114.554 -0.031 0.000 2.607 39 T HA -0.202 4.148 4.350 0.000 0.000 0.267 39 T C 1.844 176.510 174.700 -0.056 0.000 1.049 39 T CA 1.442 63.522 62.100 -0.035 0.000 1.162 39 T CB -0.197 68.647 68.868 -0.041 0.000 0.863 39 T HN 0.252 nan 8.240 nan 0.000 0.424 40 E N 0.475 120.613 120.200 -0.102 0.000 2.023 40 E HA -0.077 4.273 4.350 0.000 0.000 0.196 40 E C 2.032 178.520 176.600 -0.187 0.000 1.003 40 E CA 1.070 57.376 56.400 -0.157 0.000 0.809 40 E CB -0.680 28.881 29.700 -0.231 0.000 0.755 40 E HN 0.432 nan 8.360 nan 0.000 0.449 41 F N 1.405 121.157 119.950 -0.330 0.000 2.111 41 F HA -0.252 4.275 4.527 0.001 0.000 0.300 41 F C 2.124 177.621 175.800 -0.504 0.000 1.088 41 F CA 1.739 59.365 58.000 -0.624 0.000 1.243 41 F CB -0.619 37.679 39.000 -1.169 0.000 0.996 41 F HN 0.084 nan 8.300 nan 0.000 0.483 42 N N -0.199 118.462 118.700 -0.066 0.000 2.461 42 N HA -0.049 4.691 4.740 0.000 0.000 0.188 42 N C 1.043 176.597 175.510 0.074 0.000 1.134 42 N CA 0.419 53.524 53.050 0.092 0.000 0.878 42 N CB -0.125 38.423 38.487 0.103 0.000 0.972 42 N HN 0.205 nan 8.380 nan 0.000 0.456 43 K N -0.306 120.107 120.400 0.021 0.000 2.444 43 K HA 0.095 4.416 4.320 0.000 0.000 0.193 43 K C -0.318 176.303 176.600 0.035 0.000 1.024 43 K CA 0.361 56.658 56.287 0.017 0.000 1.077 43 K CB 0.456 32.947 32.500 -0.016 0.000 0.833 43 K HN 0.188 nan 8.250 nan 0.000 0.517 44 E N 1.610 121.852 120.200 0.071 0.000 2.046 44 E HA -0.026 4.324 4.350 0.000 0.000 0.279 44 E C 0.405 177.089 176.600 0.140 0.000 0.989 44 E CA 0.030 56.491 56.400 0.101 0.000 0.798 44 E CB 1.655 31.436 29.700 0.135 0.000 1.086 44 E HN 0.152 nan 8.360 nan 0.000 0.399 45 E N 2.856 123.109 120.200 0.088 0.000 2.136 45 E HA -0.287 4.063 4.350 0.000 0.000 0.202 45 E C 1.733 178.381 176.600 0.079 0.000 1.019 45 E CA 2.229 58.672 56.400 0.071 0.000 0.819 45 E CB -0.033 29.692 29.700 0.042 0.000 0.739 45 E HN 0.382 nan 8.360 nan 0.000 0.458 46 S N -1.501 114.253 115.700 0.089 0.000 2.383 46 S HA -0.241 4.229 4.470 0.000 0.000 0.229 46 S C 1.980 176.644 174.600 0.106 0.000 1.030 46 S CA 1.341 59.590 58.200 0.082 0.000 1.002 46 S CB -0.668 62.585 63.200 0.088 0.000 0.829 46 S HN 0.606 nan 8.310 nan 0.000 0.467 47 Y N 1.872 122.194 120.300 0.038 0.000 2.220 47 Y HA 0.099 4.649 4.550 0.001 0.000 0.291 47 Y C 2.395 178.289 175.900 -0.011 0.000 1.129 47 Y CA 1.557 59.673 58.100 0.026 0.000 1.161 47 Y CB -0.256 38.266 38.460 0.103 0.000 0.997 47 Y HN 0.202 nan 8.280 nan 0.000 0.522 48 R N 0.462 121.035 120.500 0.123 0.000 2.120 48 R HA -0.093 4.247 4.340 0.000 0.000 0.234 48 R C 1.052 177.303 176.300 -0.083 0.000 1.123 48 R CA 0.826 56.935 56.100 0.014 0.000 0.975 48 R CB -0.231 30.108 30.300 0.064 0.000 0.866 48 R HN 0.287 nan 8.270 nan 0.000 0.446 52 A N 0.587 123.308 122.820 -0.164 0.000 1.972 52 A HA -0.039 4.281 4.320 0.000 0.000 0.219 52 A C 1.870 179.348 177.584 -0.178 0.000 1.169 52 A CA 1.964 53.898 52.037 -0.172 0.000 0.635 52 A CB -1.004 17.927 19.000 -0.116 0.000 0.810 52 A HN 0.914 nan 8.150 nan 0.000 0.446 53 E N -0.450 119.665 120.200 -0.143 0.000 2.051 53 E HA -0.158 4.192 4.350 0.000 0.000 0.192 53 E C 1.954 178.455 176.600 -0.165 0.000 0.991 53 E CA 1.064 57.387 56.400 -0.128 0.000 0.799 53 E CB -0.157 29.493 29.700 -0.084 0.000 0.748 53 E HN 0.631 nan 8.360 nan 0.000 0.449 54 L N 0.285 121.401 121.223 -0.178 0.000 2.072 54 L HA -0.117 4.223 4.340 0.000 0.000 0.205 54 L C 2.636 179.334 176.870 -0.288 0.000 1.079 54 L CA 0.861 55.585 54.840 -0.194 0.000 0.752 54 L CB -0.137 41.813 42.059 -0.181 0.000 0.906 54 L HN 0.105 nan 8.230 nan 0.000 0.436 55 R N -1.035 119.221 120.500 -0.406 0.000 2.105 55 R HA -0.168 4.172 4.340 0.000 0.000 0.239 55 R C 2.056 178.163 176.300 -0.321 0.000 1.135 55 R CA 1.935 57.699 56.100 -0.560 0.000 0.967 55 R CB -0.583 29.312 30.300 -0.676 0.000 0.861 55 R HN 0.374 nan 8.270 nan 0.000 0.442 56 T N 0.690 115.055 114.554 -0.315 0.000 2.812 56 T HA -0.062 4.288 4.350 0.000 0.000 0.264 56 T C 0.631 174.972 174.700 -0.599 0.000 1.042 56 T CA 0.764 62.605 62.100 -0.433 0.000 1.140 56 T CB -0.166 68.457 68.868 -0.410 0.000 0.870 56 T HN 0.208 nan 8.240 nan 0.000 0.445 61 L N 1.068 122.422 121.223 0.218 0.000 2.093 61 L HA -0.150 4.190 4.340 0.000 0.000 0.208 61 L C 1.983 178.936 176.870 0.138 0.000 1.085 61 L CA 1.427 56.346 54.840 0.132 0.000 0.755 61 L CB -0.351 41.763 42.059 0.091 0.000 0.904 61 L HN 0.331 nan 8.230 nan 0.000 0.435 62 N N 0.286 119.097 118.700 0.184 0.000 2.244 62 N HA -0.099 4.641 4.740 0.000 0.000 0.183 62 N C 1.785 177.412 175.510 0.196 0.000 1.016 62 N CA 1.128 54.294 53.050 0.193 0.000 0.866 62 N CB 0.194 38.856 38.487 0.291 0.000 0.980 62 N HN 0.339 nan 8.380 nan 0.000 0.430 63 I N 0.229 120.933 120.570 0.223 0.000 2.852 63 I HA 0.007 4.177 4.170 0.000 0.000 0.264 63 I C 2.296 178.597 176.117 0.306 0.000 1.179 63 I CA 0.127 61.598 61.300 0.284 0.000 1.480 63 I CB -0.032 38.139 38.000 0.285 0.000 1.111 63 I HN -0.014 nan 8.210 nan 0.000 0.441 64 A N 0.846 123.821 122.820 0.258 0.000 1.930 64 A HA -0.251 4.069 4.320 0.000 0.000 0.217 64 A C 1.996 179.766 177.584 0.310 0.000 1.175 64 A CA 2.147 54.370 52.037 0.308 0.000 0.627 64 A CB -0.550 18.548 19.000 0.163 0.000 0.815 64 A HN 0.431 nan 8.150 nan 0.000 0.443 65 D N -0.040 120.451 120.400 0.152 0.000 2.097 65 D HA -0.154 4.486 4.640 0.000 0.000 0.197 65 D C 1.264 177.687 176.300 0.205 0.000 0.984 65 D CA 1.541 55.604 54.000 0.105 0.000 0.826 65 D CB -0.215 40.618 40.800 0.056 0.000 0.973 65 D HN 0.316 nan 8.370 nan 0.000 0.460 66 D N -0.728 119.809 120.400 0.228 0.000 2.106 66 D HA -0.233 4.407 4.640 0.000 0.000 0.191 66 D C 1.806 178.266 176.300 0.266 0.000 0.997 66 D CA 1.109 55.246 54.000 0.229 0.000 0.834 66 D CB -0.786 40.182 40.800 0.280 0.000 0.956 66 D HN 0.333 nan 8.370 nan 0.000 0.448 67 Y N 0.565 120.992 120.300 0.212 0.000 2.114 67 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 67 Y C 2.220 178.246 175.900 0.210 0.000 1.165 67 Y CA 1.431 59.649 58.100 0.196 0.000 1.148 67 Y CB -0.994 37.613 38.460 0.244 0.000 0.972 67 Y HN -0.022 nan 8.280 nan 0.000 0.504 68 F N 0.660 120.492 119.950 -0.196 0.000 2.102 68 F HA -0.229 4.299 4.527 0.001 0.000 0.298 68 F C 2.427 178.116 175.800 -0.185 0.000 1.105 68 F CA 1.785 59.604 58.000 -0.301 0.000 1.239 68 F CB -0.263 38.667 39.000 -0.117 0.000 0.991 68 F HN -0.036 nan 8.300 nan 0.000 0.474 69 K N 0.351 120.820 120.400 0.116 0.000 2.020 69 K HA -0.201 4.119 4.320 0.000 0.000 0.212 69 K C 2.140 178.738 176.600 -0.004 0.000 1.050 69 K CA 1.407 57.724 56.287 0.051 0.000 0.929 69 K CB -0.786 31.753 32.500 0.066 0.000 0.714 69 K HN 0.241 nan 8.250 nan 0.000 0.443 70 A N 1.602 124.423 122.820 0.002 0.000 2.245 70 A HA -0.186 4.134 4.320 0.000 0.000 0.217 70 A C 1.937 179.476 177.584 -0.075 0.000 1.171 70 A CA 1.391 53.420 52.037 -0.013 0.000 0.688 70 A CB -0.275 18.746 19.000 0.035 0.000 0.781 70 A HN 0.213 nan 8.150 nan 0.000 0.479 71 K N -0.035 120.266 120.400 -0.164 0.000 2.240 71 K HA 0.019 4.339 4.320 0.000 0.000 0.202 71 K C 1.136 177.649 176.600 -0.145 0.000 1.053 71 K CA 0.624 56.774 56.287 -0.228 0.000 0.973 71 K CB -0.010 32.198 32.500 -0.487 0.000 0.924 71 K HN 0.703 nan 8.250 nan 0.000 0.477 75 D N -0.098 120.275 120.400 -0.044 0.000 2.338 75 D HA 0.119 4.759 4.640 0.000 0.000 0.208 75 D C 1.843 178.124 176.300 -0.031 0.000 0.997 75 D CA 1.401 55.375 54.000 -0.044 0.000 0.880 75 D CB 0.314 41.079 40.800 -0.059 0.000 0.980 75 D HN 0.262 nan 8.370 nan 0.000 0.509 76 S N 0.206 115.891 115.700 -0.026 0.000 2.419 76 S HA -0.045 4.425 4.470 0.000 0.000 0.233 76 S C 1.976 176.567 174.600 -0.015 0.000 1.016 76 S CA 0.576 58.765 58.200 -0.018 0.000 0.974 76 S CB -0.008 63.184 63.200 -0.013 0.000 0.786 76 S HN 0.303 nan 8.310 nan 0.000 0.492 77 L N 0.336 121.549 121.223 -0.016 0.000 2.095 77 L HA 0.023 4.363 4.340 0.000 0.000 0.204 77 L C 2.620 179.481 176.870 -0.015 0.000 1.080 77 L CA 0.830 55.663 54.840 -0.013 0.000 0.759 77 L CB -1.108 40.944 42.059 -0.011 0.000 0.914 77 L HN 0.290 nan 8.230 nan 0.000 0.439 78 S N 0.660 116.349 115.700 -0.019 0.000 2.389 78 S HA -0.246 4.224 4.470 0.000 0.000 0.231 78 S C 1.912 176.500 174.600 -0.020 0.000 1.052 78 S CA 1.965 60.153 58.200 -0.021 0.000 1.053 78 S CB -0.189 62.996 63.200 -0.025 0.000 0.886 78 S HN 0.299 nan 8.310 nan 0.000 0.456 79 L N 1.121 122.333 121.223 -0.019 0.000 2.102 79 L HA 0.104 4.444 4.340 0.000 0.000 0.202 79 L C 1.770 178.632 176.870 -0.013 0.000 1.076 79 L CA 1.844 56.674 54.840 -0.017 0.000 0.761 79 L CB -0.723 41.326 42.059 -0.016 0.000 0.921 79 L HN 0.117 nan 8.230 nan 0.000 0.444 80 D N -0.083 120.310 120.400 -0.011 0.000 2.158 80 D HA -0.220 4.420 4.640 0.000 0.000 0.197 80 D C 2.197 178.493 176.300 -0.006 0.000 0.995 80 D CA 1.715 55.711 54.000 -0.007 0.000 0.846 80 D CB -0.134 40.662 40.800 -0.006 0.000 0.941 80 D HN 0.400 nan 8.370 nan 0.000 0.456 81 I N 0.290 120.855 120.570 -0.008 0.000 2.928 81 I HA -0.103 4.067 4.170 0.000 0.000 0.266 81 I C 2.066 178.177 176.117 -0.010 0.000 1.234 81 I CA 0.540 61.836 61.300 -0.007 0.000 1.483 81 I CB 0.046 38.041 38.000 -0.008 0.000 1.097 81 I HN -0.018 nan 8.210 nan 0.000 0.455 82 E N 0.784 120.975 120.200 -0.014 0.000 2.216 82 E HA -0.132 4.218 4.350 0.000 0.000 0.192 82 E C 1.594 178.184 176.600 -0.015 0.000 0.988 82 E CA 0.904 57.292 56.400 -0.020 0.000 0.834 82 E CB 0.146 29.831 29.700 -0.024 0.000 0.772 82 E HN 0.597 nan 8.360 nan 0.000 0.479 83 N N -0.141 118.554 118.700 -0.009 0.000 2.387 83 N HA -0.033 4.707 4.740 0.000 0.000 0.176 83 N C 1.436 176.948 175.510 0.005 0.000 1.022 83 N CA 0.319 53.367 53.050 -0.003 0.000 0.883 83 N CB 0.188 38.674 38.487 -0.003 0.000 1.019 83 N HN -0.094 nan 8.380 nan 0.000 0.435 84 K N 0.786 121.189 120.400 0.005 0.000 2.283 84 K HA -0.096 4.224 4.320 0.000 0.000 0.202 84 K C 0.982 177.592 176.600 0.017 0.000 1.048 84 K CA 0.915 57.208 56.287 0.011 0.000 0.948 84 K CB 0.114 32.618 32.500 0.008 0.000 0.742 84 K HN 0.117 nan 8.250 nan 0.000 0.458 85 D N 0.369 120.775 120.400 0.010 0.000 2.162 85 D HA -0.058 4.582 4.640 0.000 0.000 0.203 85 D C 1.708 178.025 176.300 0.028 0.000 0.967 85 D CA 0.935 54.942 54.000 0.012 0.000 0.840 85 D CB 0.333 41.127 40.800 -0.010 0.000 0.972 85 D HN -0.119 nan 8.370 nan 0.000 0.482 86 K N 0.392 120.803 120.400 0.017 0.000 2.167 86 K HA -0.029 4.291 4.320 0.000 0.000 0.203 86 K C 1.916 178.557 176.600 0.068 0.000 1.052 86 K CA 0.411 56.721 56.287 0.038 0.000 0.956 86 K CB -0.016 32.488 32.500 0.007 0.000 0.735 86 K HN 0.262 nan 8.250 nan 0.000 0.451 87 E N 0.396 120.622 120.200 0.043 0.000 2.097 87 E HA -0.213 4.137 4.350 0.000 0.000 0.196 87 E C 1.810 178.441 176.600 0.053 0.000 1.000 87 E CA 1.176 57.600 56.400 0.040 0.000 0.804 87 E CB 0.002 29.717 29.700 0.026 0.000 0.740 87 E HN 0.063 nan 8.360 nan 0.000 0.454 88 I N -0.341 120.269 120.570 0.067 0.000 2.286 88 I HA -0.211 3.959 4.170 0.000 0.000 0.245 88 I C 1.970 178.152 176.117 0.108 0.000 1.104 88 I CA 1.061 62.406 61.300 0.075 0.000 1.397 88 I CB -0.601 37.443 38.000 0.074 0.000 1.072 88 I HN 0.187 nan 8.210 nan 0.000 0.417 89 Y N 1.915 122.209 120.300 -0.011 0.000 2.070 89 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 89 Y C 2.312 178.194 175.900 -0.031 0.000 1.148 89 Y CA 2.003 60.081 58.100 -0.036 0.000 1.125 89 Y CB -0.566 37.833 38.460 -0.102 0.000 0.975 89 Y HN 0.248 nan 8.280 nan 0.000 0.492 90 D N -0.023 120.395 120.400 0.030 0.000 2.133 90 D HA -0.222 4.418 4.640 0.000 0.000 0.192 90 D C 2.142 178.434 176.300 -0.013 0.000 1.001 90 D CA 1.642 55.630 54.000 -0.021 0.000 0.844 90 D CB -0.612 40.204 40.800 0.028 0.000 0.944 90 D HN 0.278 nan 8.370 nan 0.000 0.447 91 L N 0.641 121.870 121.223 0.009 0.000 2.083 91 L HA -0.092 4.248 4.340 0.000 0.000 0.209 91 L C 2.127 178.998 176.870 0.001 0.000 1.083 91 L CA 1.519 56.365 54.840 0.009 0.000 0.752 91 L CB -0.464 41.605 42.059 0.017 0.000 0.899 91 L HN -0.007 nan 8.230 nan 0.000 0.433 92 K N -1.881 118.519 120.400 -0.001 0.000 2.288 92 K HA -0.127 4.193 4.320 0.000 0.000 0.201 92 K C 1.909 178.490 176.600 -0.031 0.000 1.048 92 K CA 0.784 57.067 56.287 -0.007 0.000 0.956 92 K CB 0.006 32.516 32.500 0.016 0.000 0.746 92 K HN 0.340 nan 8.250 nan 0.000 0.461 93 H N 0.488 119.432 119.070 -0.209 0.000 2.399 93 H HA -0.028 4.528 4.556 0.000 0.000 0.300 93 H C 1.894 177.147 175.328 -0.125 0.000 1.048 93 H CA 1.316 57.230 56.048 -0.223 0.000 1.370 93 H CB 0.310 29.863 29.762 -0.347 0.000 1.428 93 H HN 0.287 nan 8.280 nan 0.000 0.534 94 E N 0.534 120.745 120.200 0.019 0.000 2.268 94 E HA -0.134 4.216 4.350 0.000 0.000 0.195 94 E C 1.919 178.505 176.600 -0.024 0.000 0.995 94 E CA 0.785 57.182 56.400 -0.004 0.000 0.836 94 E CB -0.187 29.515 29.700 0.004 0.000 0.763 94 E HN 0.463 nan 8.360 nan 0.000 0.491 95 L N 0.666 121.871 121.223 -0.031 0.000 2.156 95 L HA -0.032 4.309 4.340 0.000 0.000 0.208 95 L C 2.130 178.967 176.870 -0.056 0.000 1.095 95 L CA 0.846 55.664 54.840 -0.036 0.000 0.770 95 L CB -0.073 41.968 42.059 -0.029 0.000 0.914 95 L HN 0.170 nan 8.230 nan 0.000 0.439 96 I N 0.469 120.983 120.570 -0.092 0.000 2.567 96 I HA -0.239 3.931 4.170 0.000 0.000 0.257 96 I C 2.542 178.609 176.117 -0.084 0.000 1.184 96 I CA 1.196 62.426 61.300 -0.116 0.000 1.451 96 I CB -1.530 36.343 38.000 -0.213 0.000 1.089 96 I HN 0.419 nan 8.210 nan 0.000 0.441 97 A N 0.962 123.744 122.820 -0.064 0.000 1.930 97 A HA 0.061 4.381 4.320 0.000 0.000 0.215 97 A C 2.596 180.160 177.584 -0.033 0.000 1.176 97 A CA 1.382 53.393 52.037 -0.043 0.000 0.632 97 A CB -0.451 18.532 19.000 -0.029 0.000 0.819 97 A HN 0.384 nan 8.150 nan 0.000 0.445 98 A N -1.061 121.741 122.820 -0.030 0.000 1.929 98 A HA -0.152 4.168 4.320 0.000 0.000 0.216 98 A C 2.117 179.686 177.584 -0.024 0.000 1.176 98 A CA 1.479 53.502 52.037 -0.023 0.000 0.628 98 A CB -0.480 18.508 19.000 -0.019 0.000 0.816 98 A HN 0.570 nan 8.150 nan 0.000 0.444 99 Q N -0.908 118.873 119.800 -0.031 0.000 2.224 99 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 99 Q C 1.709 177.691 176.000 -0.029 0.000 0.970 99 Q CA 0.897 56.682 55.803 -0.030 0.000 0.865 99 Q CB -0.049 28.667 28.738 -0.037 0.000 0.922 99 Q HN 0.627 nan 8.270 nan 0.000 0.445 100 I N 0.215 120.765 120.570 -0.032 0.000 2.731 100 I HA -0.157 4.013 4.170 0.000 0.000 0.260 100 I C 2.163 178.267 176.117 -0.021 0.000 1.138 100 I CA 0.946 62.228 61.300 -0.029 0.000 1.461 100 I CB -0.254 37.725 38.000 -0.035 0.000 1.128 100 I HN 0.126 nan 8.210 nan 0.000 0.438 101 K N 1.824 122.212 120.400 -0.020 0.000 2.305 101 K HA 0.118 4.438 4.320 0.000 0.000 0.199 101 K C 1.934 178.526 176.600 -0.012 0.000 1.047 101 K CA 1.272 57.550 56.287 -0.015 0.000 0.976 101 K CB 0.032 32.524 32.500 -0.013 0.000 0.765 101 K HN 0.080 nan 8.250 nan 0.000 0.474 102 A N 1.543 124.354 122.820 -0.014 0.000 1.898 102 A HA -0.099 4.221 4.320 0.000 0.000 0.214 102 A C 2.129 179.707 177.584 -0.011 0.000 1.183 102 A CA 1.224 53.253 52.037 -0.012 0.000 0.622 102 A CB -0.621 18.371 19.000 -0.013 0.000 0.824 102 A HN 0.563 nan 8.150 nan 0.000 0.444 103 E N 0.990 121.182 120.200 -0.014 0.000 2.209 103 E HA -0.205 4.145 4.350 0.000 0.000 0.196 103 E C 1.954 178.548 176.600 -0.011 0.000 0.993 103 E CA 1.904 58.296 56.400 -0.013 0.000 0.819 103 E CB -0.123 29.568 29.700 -0.015 0.000 0.745 103 E HN 0.644 nan 8.360 nan 0.000 0.477 104 S N -0.727 114.966 115.700 -0.011 0.000 2.456 104 S HA 0.015 4.485 4.470 0.000 0.000 0.224 104 S C 2.188 176.784 174.600 -0.007 0.000 1.035 104 S CA 0.826 59.021 58.200 -0.009 0.000 0.940 104 S CB 0.025 63.220 63.200 -0.009 0.000 0.799 104 S HN 0.175 nan 8.310 nan 0.000 0.508 105 S N 1.644 117.340 115.700 -0.007 0.000 2.370 105 S HA 0.041 4.511 4.470 0.000 0.000 0.226 105 S C 2.051 176.648 174.600 -0.004 0.000 1.033 105 S CA 1.346 59.544 58.200 -0.005 0.000 1.011 105 S CB -0.797 62.399 63.200 -0.005 0.000 0.852 105 S HN 0.801 nan 8.310 nan 0.000 0.457 106 A N 0.509 123.325 122.820 -0.006 0.000 2.016 106 A HA 0.110 4.430 4.320 0.000 0.000 0.217 106 A C 2.057 179.637 177.584 -0.006 0.000 1.162 106 A CA 0.892 52.925 52.037 -0.005 0.000 0.662 106 A CB -0.330 18.666 19.000 -0.007 0.000 0.812 106 A HN 0.499 nan 8.150 nan 0.000 0.450 107 K N -0.277 120.119 120.400 -0.006 0.000 1.991 107 K HA -0.209 4.111 4.320 0.000 0.000 0.212 107 K C 2.068 178.665 176.600 -0.005 0.000 1.049 107 K CA 1.752 58.035 56.287 -0.006 0.000 0.932 107 K CB -0.193 32.304 32.500 -0.007 0.000 0.717 107 K HN 0.633 nan 8.250 nan 0.000 0.441 108 E N 0.731 120.929 120.200 -0.003 0.000 2.114 108 E HA -0.237 4.113 4.350 0.000 0.000 0.199 108 E C 1.990 178.590 176.600 0.001 0.000 1.008 108 E CA 1.415 57.816 56.400 0.000 0.000 0.810 108 E CB -0.039 29.662 29.700 0.002 0.000 0.739 108 E HN 0.270 nan 8.360 nan 0.000 0.456 109 I N 0.697 121.267 120.570 -0.000 0.000 2.142 109 I HA -0.289 3.881 4.170 0.000 0.000 0.240 109 I C 2.752 178.868 176.117 -0.003 0.000 1.078 109 I CA 1.214 62.514 61.300 0.000 0.000 1.343 109 I CB -0.420 37.579 38.000 -0.001 0.000 1.046 109 I HN 0.152 nan 8.210 nan 0.000 0.405 110 K N 0.728 121.124 120.400 -0.006 0.000 2.113 110 K HA -0.228 4.092 4.320 0.000 0.000 0.208 110 K C 1.894 178.486 176.600 -0.014 0.000 1.047 110 K CA 1.544 57.825 56.287 -0.010 0.000 0.928 110 K CB 0.046 32.539 32.500 -0.010 0.000 0.716 110 K HN 0.298 nan 8.250 nan 0.000 0.446 111 E N 0.371 120.563 120.200 -0.012 0.000 2.250 111 E HA -0.020 4.330 4.350 0.000 0.000 0.192 111 E C 2.024 178.613 176.600 -0.017 0.000 0.986 111 E CA 0.195 56.584 56.400 -0.018 0.000 0.849 111 E CB 0.161 29.852 29.700 -0.015 0.000 0.797 111 E HN 0.352 nan 8.360 nan 0.000 0.482 112 L N 0.771 121.992 121.223 -0.003 0.000 2.265 112 L HA -0.151 4.189 4.340 0.000 0.000 0.215 112 L C 2.324 179.193 176.870 -0.000 0.000 1.117 112 L CA 0.978 55.824 54.840 0.009 0.000 0.782 112 L CB -0.360 41.712 42.059 0.021 0.000 0.914 112 L HN 0.016 nan 8.230 nan 0.000 0.441 113 K N -0.523 119.871 120.400 -0.011 0.000 2.062 113 K HA -0.096 4.224 4.320 0.000 0.000 0.205 113 K C 2.381 178.957 176.600 -0.040 0.000 1.051 113 K CA 1.177 57.454 56.287 -0.016 0.000 0.941 113 K CB -0.119 32.373 32.500 -0.014 0.000 0.719 113 K HN 0.067 nan 8.250 nan 0.000 0.440 114 S N 1.172 116.840 115.700 -0.053 0.000 2.383 114 S HA -0.125 4.345 4.470 0.000 0.000 0.227 114 S C 1.752 176.263 174.600 -0.149 0.000 1.026 114 S CA 1.159 59.310 58.200 -0.081 0.000 0.981 114 S CB 0.004 63.163 63.200 -0.069 0.000 0.818 114 S HN 0.251 nan 8.310 nan 0.000 0.472 115 E N 0.582 120.687 120.200 -0.158 0.000 2.047 115 E HA -0.090 4.260 4.350 0.000 0.000 0.191 115 E C 2.070 178.428 176.600 -0.403 0.000 0.987 115 E CA 1.128 57.337 56.400 -0.318 0.000 0.799 115 E CB -0.238 29.392 29.700 -0.117 0.000 0.752 115 E HN 0.497 nan 8.360 nan 0.000 0.449 116 I N 1.745 122.259 120.570 -0.094 0.000 2.208 116 I HA -0.292 3.878 4.170 0.000 0.000 0.245 116 I C 2.235 178.334 176.117 -0.030 0.000 1.097 116 I CA 1.008 62.326 61.300 0.031 0.000 1.363 116 I CB -0.534 37.495 38.000 0.049 0.000 1.051 116 I HN 0.193 nan 8.210 nan 0.000 0.413 117 N N 1.137 119.788 118.700 -0.081 0.000 2.069 117 N HA -0.214 4.526 4.740 0.000 0.000 0.191 117 N C 1.656 177.109 175.510 -0.095 0.000 1.031 117 N CA 1.477 54.486 53.050 -0.069 0.000 0.852 117 N CB -0.052 38.395 38.487 -0.067 0.000 1.018 117 N HN 0.429 nan 8.380 nan 0.000 0.423 118 K N -0.293 119.983 120.400 -0.207 0.000 2.365 118 K HA -0.074 4.246 4.320 0.000 0.000 0.199 118 K C 1.378 177.895 176.600 -0.138 0.000 1.045 118 K CA 0.704 56.869 56.287 -0.204 0.000 0.962 118 K CB 0.002 32.333 32.500 -0.282 0.000 0.759 118 K HN 0.264 nan 8.250 nan 0.000 0.469 119 Y N 1.383 121.682 120.300 -0.001 0.000 2.314 119 Y HA -0.034 4.516 4.550 0.000 0.000 0.294 119 Y C 2.124 178.024 175.900 -0.001 0.000 1.119 119 Y CA 0.452 58.551 58.100 -0.001 0.000 1.179 119 Y CB -0.432 38.028 38.460 -0.001 0.000 1.025 119 Y HN 0.048 nan 8.280 nan 0.000 0.541 120 Q N 0.266 120.142 119.800 0.127 0.000 2.124 120 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 120 Q C 2.096 178.126 176.000 0.049 0.000 0.977 120 Q CA 1.361 57.208 55.803 0.073 0.000 0.850 120 Q CB -0.111 28.654 28.738 0.044 0.000 0.901 120 Q HN 0.424 nan 8.270 nan 0.000 0.429 121 K N 0.388 120.808 120.400 0.033 0.000 2.025 121 K HA -0.117 4.203 4.320 0.000 0.000 0.207 121 K C 1.924 178.547 176.600 0.037 0.000 1.049 121 K CA 0.874 57.174 56.287 0.022 0.000 0.933 121 K CB -0.061 32.441 32.500 0.002 0.000 0.714 121 K HN 0.182 nan 8.250 nan 0.000 0.438 122 N N 1.220 119.959 118.700 0.064 0.000 2.069 122 N HA -0.148 4.592 4.740 0.000 0.000 0.191 122 N C 1.887 177.433 175.510 0.060 0.000 1.031 122 N CA 1.207 54.303 53.050 0.077 0.000 0.852 122 N CB -0.096 38.477 38.487 0.142 0.000 1.018 122 N HN 0.127 nan 8.380 nan 0.000 0.423 123 I N 0.550 121.159 120.570 0.066 0.000 2.127 123 I HA -0.270 3.900 4.170 0.000 0.000 0.241 123 I C 2.325 178.459 176.117 0.029 0.000 1.075 123 I CA 0.885 62.211 61.300 0.042 0.000 1.334 123 I CB -0.378 37.648 38.000 0.043 0.000 1.040 123 I HN -0.067 nan 8.210 nan 0.000 0.405 124 V N 1.346 121.276 119.914 0.028 0.000 2.332 124 V HA -0.332 3.788 4.120 0.000 0.000 0.248 124 V C 2.611 178.714 176.094 0.016 0.000 1.055 124 V CA 2.052 64.363 62.300 0.019 0.000 1.038 124 V CB -0.781 31.052 31.823 0.016 0.000 0.651 124 V HN 0.464 nan 8.190 nan 0.000 0.450 125 K N 0.133 120.544 120.400 0.019 0.000 2.032 125 K HA -0.178 4.142 4.320 0.000 0.000 0.209 125 K C 2.140 178.749 176.600 0.015 0.000 1.048 125 K CA 1.874 58.171 56.287 0.016 0.000 0.927 125 K CB -0.400 32.112 32.500 0.019 0.000 0.712 125 K HN 0.435 nan 8.250 nan 0.000 0.441 126 L N 0.880 122.113 121.223 0.018 0.000 1.994 126 L HA -0.182 4.158 4.340 0.000 0.000 0.208 126 L C 2.562 179.438 176.870 0.010 0.000 1.071 126 L CA 1.683 56.532 54.840 0.014 0.000 0.745 126 L CB -0.545 41.523 42.059 0.015 0.000 0.892 126 L HN 0.299 nan 8.230 nan 0.000 0.431 127 E N -0.463 119.743 120.200 0.010 0.000 2.097 127 E HA -0.225 4.125 4.350 0.000 0.000 0.196 127 E C 2.053 178.657 176.600 0.007 0.000 1.000 127 E CA 1.919 58.324 56.400 0.008 0.000 0.804 127 E CB -0.184 29.522 29.700 0.008 0.000 0.740 127 E HN 0.450 nan 8.360 nan 0.000 0.454 128 T N 0.660 115.219 114.554 0.008 0.000 2.708 128 T HA -0.213 4.137 4.350 0.000 0.000 0.266 128 T C 1.788 176.491 174.700 0.005 0.000 1.037 128 T CA 1.449 63.553 62.100 0.006 0.000 1.146 128 T CB -0.203 68.668 68.868 0.007 0.000 0.865 128 T HN 0.262 nan 8.240 nan 0.000 0.435 129 E N 0.384 120.588 120.200 0.006 0.000 2.058 129 E HA -0.113 4.237 4.350 0.000 0.000 0.194 129 E C 2.172 178.775 176.600 0.004 0.000 0.997 129 E CA 0.885 57.288 56.400 0.005 0.000 0.801 129 E CB -0.111 29.593 29.700 0.006 0.000 0.746 129 E HN 0.371 nan 8.360 nan 0.000 0.450 130 L N 0.866 122.091 121.223 0.004 0.000 2.044 130 L HA -0.143 4.197 4.340 0.000 0.000 0.205 130 L C 2.381 179.253 176.870 0.002 0.000 1.075 130 L CA 0.936 55.778 54.840 0.003 0.000 0.747 130 L CB -0.730 41.331 42.059 0.002 0.000 0.903 130 L HN 0.260 nan 8.230 nan 0.000 0.435 131 N N 0.114 118.815 118.700 0.003 0.000 2.223 131 N HA -0.178 4.562 4.740 0.000 0.000 0.185 131 N C 1.270 176.781 175.510 0.002 0.000 1.016 131 N CA 1.340 54.392 53.050 0.003 0.000 0.863 131 N CB 0.064 38.553 38.487 0.003 0.000 0.983 131 N HN 0.341 nan 8.380 nan 0.000 0.429 132 D N -0.301 120.101 120.400 0.003 0.000 2.149 132 D HA 0.064 4.704 4.640 0.000 0.000 0.206 132 D C 0.645 176.946 176.300 0.002 0.000 0.967 132 D CA 0.681 54.682 54.000 0.002 0.000 0.848 132 D CB 0.112 40.914 40.800 0.003 0.000 0.998 132 D HN 0.074 nan 8.370 nan 0.000 0.474 133 S N 0.000 115.701 115.700 0.002 0.000 2.498 133 S HA 0.000 4.470 4.470 0.000 0.000 0.327 133 S CA 0.000 58.201 58.200 0.002 0.000 1.107 133 S CB 0.000 63.201 63.200 0.002 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517