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 3gtl_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.209 58.200 0.016 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 N N 0.320 119.033 118.700 0.021 0.000 4.310 3 N HA 0.194 4.934 4.740 0.000 0.000 0.212 3 N C -0.864 174.672 175.510 0.043 0.000 1.277 3 N CA -0.249 52.817 53.050 0.027 0.000 0.854 3 N CB 0.361 38.867 38.487 0.033 0.000 1.480 3 N HN 0.150 nan 8.380 nan 0.000 0.489 4 T N 1.461 116.044 114.554 0.048 0.000 2.856 4 T HA 0.220 4.570 4.350 0.000 0.000 0.329 4 T C 1.133 175.895 174.700 0.103 0.000 1.094 4 T CA 0.215 62.357 62.100 0.071 0.000 1.112 4 T CB 0.249 69.157 68.868 0.066 0.000 1.009 4 T HN 0.428 nan 8.240 nan 0.000 0.550 5 L N 0.060 121.372 121.223 0.148 0.000 3.174 5 L HA 0.517 4.857 4.340 0.000 0.000 0.283 5 L C -0.355 176.705 176.870 0.317 0.000 1.187 5 L CA -0.060 54.897 54.840 0.195 0.000 1.018 5 L CB 0.598 42.768 42.059 0.186 0.000 1.433 5 L HN 0.634 nan 8.230 nan 0.000 0.593 6 F N -0.323 119.694 119.950 0.111 0.000 2.765 6 F HA 0.470 4.997 4.527 0.000 0.000 0.313 6 F C -2.382 173.504 175.800 0.142 0.000 1.136 6 F CA -0.995 57.089 58.000 0.141 0.000 0.952 6 F CB 1.262 40.346 39.000 0.141 0.000 1.268 6 F HN -0.210 nan 8.300 nan 0.000 0.441 7 D N 3.492 123.240 120.400 -1.085 0.000 2.871 7 D HA 0.333 4.973 4.640 0.000 0.000 0.209 7 D C -2.350 173.453 176.300 -0.829 0.000 1.292 7 D CA 0.048 53.620 54.000 -0.713 0.000 0.869 7 D CB 2.168 42.824 40.800 -0.239 0.000 1.663 7 D HN 0.693 nan 8.370 nan 0.000 0.557 8 D N 2.675 122.792 120.400 -0.471 0.000 2.654 8 D HA 0.356 4.996 4.640 0.000 0.000 0.231 8 D C -0.721 175.507 176.300 -0.120 0.000 1.239 8 D CA -0.408 53.418 54.000 -0.289 0.000 0.790 8 D CB 2.211 42.813 40.800 -0.330 0.000 1.480 8 D HN 0.352 nan 8.370 nan 0.000 0.442 9 I N 2.661 123.099 120.570 -0.221 0.000 2.312 9 I HA 0.270 4.440 4.170 0.000 0.000 0.291 9 I C -0.437 175.544 176.117 -0.227 0.000 1.031 9 I CA -0.278 60.965 61.300 -0.095 0.000 1.293 9 I CB 0.419 38.383 38.000 -0.059 0.000 1.403 9 I HN 0.123 nan 8.210 nan 0.000 0.484 10 F N 4.135 124.123 119.950 0.065 0.000 2.522 10 F HA 0.410 4.937 4.527 0.000 0.000 0.324 10 F C 0.219 176.050 175.800 0.053 0.000 1.077 10 F CA -0.763 57.279 58.000 0.070 0.000 0.944 10 F CB 1.658 40.708 39.000 0.084 0.000 1.175 10 F HN 0.319 nan 8.300 nan 0.000 0.468 11 Q N 2.202 122.143 119.800 0.236 0.000 2.368 11 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 11 Q C -1.487 174.592 176.000 0.132 0.000 0.980 11 Q CA -0.488 55.400 55.803 0.141 0.000 0.887 11 Q CB 1.325 30.116 28.738 0.089 0.000 1.221 11 Q HN 0.512 nan 8.270 nan 0.000 0.458 12 V N 4.406 124.378 119.914 0.097 0.000 2.421 12 V HA 0.064 4.184 4.120 0.000 0.000 0.271 12 V C 1.061 177.182 176.094 0.044 0.000 1.031 12 V CA 0.980 63.316 62.300 0.061 0.000 1.032 12 V CB 0.268 32.109 31.823 0.031 0.000 1.009 12 V HN 0.987 nan 8.190 nan 0.000 0.477 13 S N 2.807 118.534 115.700 0.044 0.000 2.511 13 S HA 0.258 4.728 4.470 0.000 0.000 0.214 13 S C 0.348 174.962 174.600 0.024 0.000 0.997 13 S CA -0.120 58.102 58.200 0.036 0.000 0.908 13 S CB 0.305 63.531 63.200 0.045 0.000 0.803 13 S HN 0.777 nan 8.310 nan 0.000 0.504 14 E N -0.094 120.117 120.200 0.018 0.000 2.388 14 E HA 0.464 4.814 4.350 0.000 0.000 0.289 14 E C -2.154 174.449 176.600 0.004 0.000 0.944 14 E CA -0.563 55.844 56.400 0.011 0.000 0.792 14 E CB 2.467 32.176 29.700 0.016 0.000 1.239 14 E HN 0.108 nan 8.360 nan 0.000 0.412 15 V N 3.097 123.011 119.914 0.000 0.000 2.483 15 V HA 0.525 4.645 4.120 0.000 0.000 0.295 15 V C -1.320 174.778 176.094 0.007 0.000 1.035 15 V CA -0.166 62.132 62.300 -0.003 0.000 0.896 15 V CB 1.865 33.678 31.823 -0.016 0.000 0.986 15 V HN 0.791 nan 8.190 nan 0.000 0.447 16 D N 6.595 127.006 120.400 0.017 0.000 2.400 16 D HA 0.462 5.102 4.640 0.000 0.000 0.272 16 D C -2.554 173.775 176.300 0.049 0.000 1.220 16 D CA -1.146 52.871 54.000 0.028 0.000 0.897 16 D CB 1.441 42.260 40.800 0.032 0.000 1.134 16 D HN 0.463 nan 8.370 nan 0.000 0.507 17 P HA 0.175 nan 4.420 nan 0.000 0.252 17 P C 0.477 177.802 177.300 0.042 0.000 1.694 17 P CA -0.262 62.875 63.100 0.061 0.000 1.163 17 P CB 0.161 31.882 31.700 0.036 0.000 1.934 18 G N 3.529 112.369 108.800 0.066 0.000 2.821 18 G HA2 0.004 3.964 3.960 0.000 0.000 0.289 18 G HA3 0.004 3.964 3.960 0.000 0.000 0.289 18 G C 0.580 175.299 174.900 -0.302 0.000 0.771 18 G CA -0.490 44.577 45.100 -0.054 0.000 1.908 18 G HN 0.265 nan 8.290 nan 0.000 0.539 19 R N -0.164 120.203 120.500 -0.221 0.000 3.251 19 R HA -0.183 4.157 4.340 0.000 0.000 0.249 19 R C -1.027 175.045 176.300 -0.378 0.000 0.949 19 R CA 1.055 56.987 56.100 -0.278 0.000 0.645 19 R CB -2.085 28.030 30.300 -0.308 0.000 1.065 19 R HN 0.748 nan 8.270 nan 0.000 0.452 20 Y N -1.874 118.426 120.300 -0.000 0.000 2.638 20 Y HA 0.294 4.844 4.550 0.000 0.000 0.335 20 Y C 1.120 177.021 175.900 0.002 0.000 1.155 20 Y CA -1.144 56.957 58.100 0.002 0.000 1.046 20 Y CB 1.662 40.124 38.460 0.004 0.000 1.303 20 Y HN -0.143 nan 8.280 nan 0.000 0.460 21 N N -0.051 118.768 118.700 0.199 0.000 2.503 21 N HA 0.096 4.836 4.740 0.000 0.000 0.210 21 N C 0.424 175.966 175.510 0.053 0.000 1.077 21 N CA 0.513 53.620 53.050 0.095 0.000 0.855 21 N CB 0.432 38.961 38.487 0.069 0.000 1.323 21 N HN 0.517 nan 8.380 nan 0.000 0.452 22 K N 0.556 120.969 120.400 0.021 0.000 2.372 22 K HA 0.319 4.640 4.320 0.000 0.000 0.200 22 K C -0.565 176.002 176.600 -0.055 0.000 1.022 22 K CA 0.076 56.353 56.287 -0.015 0.000 1.125 22 K CB 1.509 33.993 32.500 -0.026 0.000 0.855 22 K HN -0.145 nan 8.250 nan 0.000 0.524 23 V N 0.200 120.063 119.914 -0.086 0.000 2.971 23 V HA 0.290 4.410 4.120 0.000 0.000 0.309 23 V C -0.992 175.093 176.094 -0.015 0.000 1.130 23 V CA -0.929 61.298 62.300 -0.121 0.000 0.964 23 V CB 2.291 33.900 31.823 -0.356 0.000 1.029 23 V HN 0.093 nan 8.190 nan 0.000 0.427 24 C N 2.866 122.170 119.300 0.008 0.000 2.802 24 C HA 0.706 5.166 4.460 0.000 0.000 0.307 24 C C -0.128 174.886 174.990 0.039 0.000 1.222 24 C CA -0.841 58.204 59.018 0.044 0.000 1.580 24 C CB 2.174 29.922 27.740 0.014 0.000 2.119 24 C HN 0.975 nan 8.230 nan 0.000 0.479 25 R N 1.890 122.425 120.500 0.058 0.000 2.338 25 R HA 0.749 5.090 4.340 0.000 0.000 0.317 25 R C -1.322 174.991 176.300 0.021 0.000 0.968 25 R CA -0.324 55.803 56.100 0.045 0.000 0.849 25 R CB 0.740 31.080 30.300 0.066 0.000 1.128 25 R HN 0.665 nan 8.270 nan 0.000 0.448 26 I N 2.799 123.370 120.570 0.003 0.000 2.404 26 I HA 0.275 4.445 4.170 0.000 0.000 0.293 26 I C -0.926 175.185 176.117 -0.009 0.000 0.992 26 I CA -0.496 60.796 61.300 -0.013 0.000 1.149 26 I CB 1.917 39.892 38.000 -0.041 0.000 1.315 26 I HN 0.650 nan 8.210 nan 0.000 0.446 27 E N 5.598 125.799 120.200 0.002 0.000 2.114 27 E HA 0.789 5.139 4.350 0.000 0.000 0.266 27 E C -1.414 175.202 176.600 0.027 0.000 0.896 27 E CA -0.403 56.005 56.400 0.014 0.000 0.750 27 E CB 1.120 30.834 29.700 0.023 0.000 1.121 27 E HN 0.660 nan 8.360 nan 0.000 0.413 28 A N 2.607 125.447 122.820 0.034 0.000 2.539 28 A HA 0.912 5.232 4.320 0.000 0.000 0.296 28 A C -1.329 176.370 177.584 0.191 0.000 1.073 28 A CA -0.314 51.779 52.037 0.095 0.000 0.700 28 A CB 1.744 20.786 19.000 0.070 0.000 1.296 28 A HN 0.604 nan 8.150 nan 0.000 0.405 29 A N 0.342 123.337 122.820 0.291 0.000 2.454 29 A HA 0.816 5.136 4.320 0.000 0.000 0.302 29 A C 0.160 177.941 177.584 0.329 0.000 1.079 29 A CA 0.009 52.249 52.037 0.338 0.000 0.731 29 A CB 1.269 20.371 19.000 0.169 0.000 1.299 29 A HN 1.907 nan 8.150 nan 0.000 0.413 30 S N 0.525 116.321 115.700 0.160 0.000 2.572 30 S HA 0.420 4.890 4.470 0.000 0.000 0.279 30 S C 0.399 174.918 174.600 -0.135 0.000 1.341 30 S CA 0.214 58.230 58.200 -0.307 0.000 1.043 30 S CB 0.023 63.059 63.200 -0.272 0.000 0.887 30 S HN 0.789 nan 8.310 nan 0.000 0.516 31 T N 4.544 118.987 114.554 -0.185 0.000 2.882 31 T HA 0.537 4.887 4.350 0.000 0.000 0.287 31 T C 0.979 175.627 174.700 -0.086 0.000 0.992 31 T CA 0.047 62.092 62.100 -0.091 0.000 1.076 31 T CB 1.031 69.856 68.868 -0.073 0.000 0.961 31 T HN 0.966 nan 8.240 nan 0.000 0.490 32 T N 0.506 115.032 114.554 -0.048 0.000 13.969 32 T HA -0.220 4.130 4.350 0.000 0.000 0.419 32 T C 0.167 174.856 174.700 -0.018 0.000 1.442 32 T CA 0.508 62.586 62.100 -0.038 0.000 2.340 32 T CB -1.307 67.528 68.868 -0.055 0.000 2.767 32 T HN 0.823 nan 8.240 nan 0.000 0.362 33 Q N 3.960 123.753 119.800 -0.010 0.000 2.276 33 Q HA 0.200 4.540 4.340 0.000 0.000 0.267 33 Q C -0.281 175.746 176.000 0.044 0.000 1.135 33 Q CA 0.363 56.184 55.803 0.031 0.000 0.910 33 Q CB 0.077 28.867 28.738 0.086 0.000 1.271 33 Q HN 0.678 nan 8.270 nan 0.000 0.417 34 D N 2.493 122.916 120.400 0.038 0.000 2.352 34 D HA -0.091 4.549 4.640 0.000 0.000 0.232 34 D C 0.692 177.022 176.300 0.050 0.000 1.055 34 D CA 0.437 54.460 54.000 0.039 0.000 0.891 34 D CB 0.336 41.152 40.800 0.027 0.000 0.897 34 D HN 0.719 nan 8.370 nan 0.000 0.529 35 Q N 0.003 119.843 119.800 0.066 0.000 2.201 35 Q HA 0.240 4.580 4.340 0.000 0.000 0.236 35 Q C -0.071 175.976 176.000 0.078 0.000 0.857 35 Q CA -0.351 55.492 55.803 0.067 0.000 1.025 35 Q CB 0.315 29.097 28.738 0.073 0.000 1.124 35 Q HN 0.052 nan 8.270 nan 0.000 0.473 36 C N 1.639 120.994 119.300 0.092 0.000 2.609 36 C HA 0.741 5.201 4.460 0.000 0.000 0.313 36 C C -1.603 173.473 174.990 0.144 0.000 1.175 36 C CA -0.366 58.725 59.018 0.122 0.000 1.434 36 C CB 1.312 29.157 27.740 0.174 0.000 2.005 36 C HN 0.655 nan 8.230 nan 0.000 0.471 37 K N 4.312 124.792 120.400 0.134 0.000 2.512 37 K HA 0.834 5.154 4.320 0.000 0.000 0.263 37 K C -1.790 174.868 176.600 0.097 0.000 0.966 37 K CA -0.866 55.507 56.287 0.144 0.000 0.851 37 K CB 2.115 34.667 32.500 0.087 0.000 1.395 37 K HN 0.547 nan 8.250 nan 0.000 0.440 38 L N 0.174 121.431 121.223 0.056 0.000 2.439 38 L HA 0.470 4.810 4.340 0.000 0.000 0.270 38 L C -1.616 175.216 176.870 -0.064 0.000 0.972 38 L CA 0.239 55.032 54.840 -0.077 0.000 0.836 38 L CB 2.491 44.344 42.059 -0.342 0.000 1.255 38 L HN 0.773 nan 8.230 nan 0.000 0.404 39 T N 5.860 120.392 114.554 -0.037 0.000 2.807 39 T HA 0.779 5.130 4.350 0.000 0.000 0.279 39 T C -1.208 173.492 174.700 -0.001 0.000 0.993 39 T CA -0.346 61.749 62.100 -0.008 0.000 0.970 39 T CB 1.445 70.330 68.868 0.028 0.000 0.950 39 T HN 0.608 nan 8.240 nan 0.000 0.441 40 L N 2.112 123.330 121.223 -0.007 0.000 2.466 40 L HA 0.623 4.963 4.340 0.000 0.000 0.258 40 L C -1.849 175.024 176.870 0.006 0.000 0.973 40 L CA -0.561 54.278 54.840 -0.002 0.000 0.826 40 L CB 2.357 44.375 42.059 -0.067 0.000 1.372 40 L HN 0.410 nan 8.230 nan 0.000 0.409 41 D N 4.657 125.074 120.400 0.029 0.000 2.232 41 D HA 0.536 5.176 4.640 0.000 0.000 0.242 41 D C -0.683 175.622 176.300 0.009 0.000 1.093 41 D CA 0.204 54.219 54.000 0.025 0.000 0.845 41 D CB 1.806 42.635 40.800 0.047 0.000 1.124 41 D HN 0.310 nan 8.370 nan 0.000 0.467 42 I N 2.531 123.108 120.570 0.012 0.000 2.500 42 I HA 0.066 4.236 4.170 0.000 0.000 0.286 42 I C 0.195 176.376 176.117 0.108 0.000 1.063 42 I CA -0.721 60.605 61.300 0.044 0.000 1.062 42 I CB 1.489 39.442 38.000 -0.078 0.000 1.223 42 I HN 0.194 nan 8.210 nan 0.000 0.435 43 N N 6.170 125.015 118.700 0.241 0.000 2.380 43 N HA -0.030 4.710 4.740 0.000 0.000 0.292 43 N C 0.634 176.250 175.510 0.177 0.000 1.302 43 N CA 0.353 53.501 53.050 0.163 0.000 1.007 43 N CB 0.654 39.212 38.487 0.119 0.000 1.408 43 N HN 0.404 nan 8.380 nan 0.000 0.487 44 V N 2.972 122.932 119.914 0.076 0.000 3.623 44 V HA -0.026 4.094 4.120 0.000 0.000 0.274 44 V C 1.807 177.922 176.094 0.035 0.000 1.244 44 V CA 0.769 63.088 62.300 0.033 0.000 1.182 44 V CB -0.648 31.166 31.823 -0.015 0.000 0.925 44 V HN 0.626 nan 8.190 nan 0.000 0.462 45 E N -0.616 119.621 120.200 0.061 0.000 2.251 45 E HA 0.080 4.430 4.350 0.000 0.000 0.194 45 E C 2.032 178.680 176.600 0.080 0.000 0.964 45 E CA 0.212 56.642 56.400 0.051 0.000 0.868 45 E CB 0.295 30.015 29.700 0.033 0.000 0.828 45 E HN 0.524 nan 8.360 nan 0.000 0.481 46 L N -0.232 121.064 121.223 0.122 0.000 2.162 46 L HA 0.080 4.420 4.340 0.000 0.000 0.205 46 L C 0.307 177.369 176.870 0.320 0.000 1.086 46 L CA 0.404 55.336 54.840 0.154 0.000 0.778 46 L CB 0.441 42.541 42.059 0.069 0.000 0.928 46 L HN 0.061 nan 8.230 nan 0.000 0.446 47 F N 1.257 121.331 119.950 0.207 0.000 3.090 47 F HA 0.447 4.974 4.527 0.000 0.000 0.381 47 F C -2.758 173.095 175.800 0.087 0.000 1.231 47 F CA -2.986 55.133 58.000 0.198 0.000 1.177 47 F CB 0.760 40.000 39.000 0.399 0.000 1.598 47 F HN -0.265 nan 8.300 nan 0.000 0.589 48 P HA 0.273 nan 4.420 nan 0.000 0.271 48 P C -0.817 176.079 177.300 -0.674 0.000 1.220 48 P CA 0.060 62.937 63.100 -0.371 0.000 0.768 48 P CB 1.248 32.837 31.700 -0.185 0.000 0.848 49 V N 1.925 121.557 119.914 -0.471 0.000 3.096 49 V HA 0.921 5.041 4.120 0.000 0.000 0.319 49 V C 0.215 176.192 176.094 -0.195 0.000 1.103 49 V CA -0.825 61.246 62.300 -0.381 0.000 1.016 49 V CB 1.689 33.342 31.823 -0.285 0.000 1.090 49 V HN 0.711 nan 8.190 nan 0.000 0.449 50 A N 0.577 123.320 122.820 -0.129 0.000 2.593 50 A HA 0.926 5.246 4.320 0.000 0.000 0.290 50 A C -0.291 177.268 177.584 -0.041 0.000 1.126 50 A CA -0.321 51.673 52.037 -0.073 0.000 0.695 50 A CB 1.163 20.126 19.000 -0.061 0.000 1.290 50 A HN 1.714 nan 8.150 nan 0.000 0.414 51 A N 0.386 123.192 122.820 -0.024 0.000 2.540 51 A HA 0.461 4.782 4.320 0.000 0.000 0.239 51 A C 0.592 178.175 177.584 -0.002 0.000 1.061 51 A CA 0.932 52.964 52.037 -0.008 0.000 0.758 51 A CB -0.516 18.482 19.000 -0.004 0.000 0.991 51 A HN 1.375 nan 8.150 nan 0.000 0.502 52 Q N -0.076 119.730 119.800 0.010 0.000 2.487 52 Q HA -0.201 4.140 4.340 0.000 0.000 0.279 52 Q C -0.823 175.189 176.000 0.019 0.000 1.228 52 Q CA 1.353 57.166 55.803 0.017 0.000 0.873 52 Q CB -1.779 26.967 28.738 0.014 0.000 1.260 52 Q HN 0.932 nan 8.270 nan 0.000 0.471 53 D N 0.392 120.803 120.400 0.019 0.000 2.437 53 D HA 0.573 5.213 4.640 0.000 0.000 0.259 53 D C -0.010 176.323 176.300 0.056 0.000 1.118 53 D CA 0.033 54.050 54.000 0.028 0.000 1.017 53 D CB 1.007 41.812 40.800 0.009 0.000 1.120 53 D HN 0.211 nan 8.370 nan 0.000 0.541 54 S N -0.021 115.724 115.700 0.073 0.000 2.547 54 S HA 0.761 5.231 4.470 0.000 0.000 0.281 54 S C -1.299 173.377 174.600 0.126 0.000 1.118 54 S CA -0.945 57.315 58.200 0.100 0.000 0.947 54 S CB 0.485 63.731 63.200 0.077 0.000 1.053 54 S HN 0.368 nan 8.310 nan 0.000 0.482 55 L N 1.056 122.378 121.223 0.165 0.000 2.431 55 L HA 0.660 5.000 4.340 0.000 0.000 0.266 55 L C -0.393 176.600 176.870 0.205 0.000 0.978 55 L CA -1.022 53.924 54.840 0.176 0.000 0.822 55 L CB 2.136 44.304 42.059 0.183 0.000 1.310 55 L HN 0.602 nan 8.230 nan 0.000 0.409 56 T N 1.308 115.964 114.554 0.171 0.000 2.869 56 T HA 0.536 4.886 4.350 0.000 0.000 0.295 56 T C -0.099 174.731 174.700 0.217 0.000 0.987 56 T CA -0.425 61.788 62.100 0.188 0.000 1.109 56 T CB 1.723 70.682 68.868 0.153 0.000 0.932 56 T HN 0.331 nan 8.240 nan 0.000 0.518 57 V N 3.488 123.548 119.914 0.243 0.000 2.525 57 V HA 0.489 4.609 4.120 0.000 0.000 0.299 57 V C 0.170 176.353 176.094 0.148 0.000 1.034 57 V CA -0.664 61.755 62.300 0.197 0.000 0.863 57 V CB 2.120 34.093 31.823 0.250 0.000 0.999 57 V HN 1.039 nan 8.190 nan 0.000 0.423 58 T N 4.698 119.276 114.554 0.040 0.000 2.905 58 T HA 0.661 5.011 4.350 0.000 0.000 0.283 58 T C 0.335 175.095 174.700 0.100 0.000 1.031 58 T CA -0.426 61.687 62.100 0.022 0.000 1.002 58 T CB 1.848 70.632 68.868 -0.140 0.000 1.200 58 T HN 0.353 nan 8.240 nan 0.000 0.560 59 I N -0.576 120.071 120.570 0.129 0.000 4.061 59 I HA 0.564 4.734 4.170 0.000 0.000 0.254 59 I C 1.158 177.342 176.117 0.112 0.000 1.038 59 I CA 0.314 61.700 61.300 0.144 0.000 1.945 59 I CB -1.281 36.849 38.000 0.218 0.000 1.592 59 I HN 0.843 nan 8.210 nan 0.000 0.449 60 A N 1.602 124.491 122.820 0.114 0.000 6.031 60 A HA -0.065 4.255 4.320 0.000 0.000 0.229 60 A C 0.461 178.122 177.584 0.128 0.000 2.359 60 A CA 1.118 53.197 52.037 0.070 0.000 0.699 60 A CB -1.772 17.208 19.000 -0.035 0.000 0.885 60 A HN 1.625 nan 8.150 nan 0.000 0.341 61 S N -2.748 112.994 115.700 0.069 0.000 4.189 61 S HA 0.581 5.051 4.470 0.000 0.000 0.082 61 S C 0.103 174.731 174.600 0.047 0.000 0.857 61 S CA 0.897 59.211 58.200 0.190 0.000 0.856 61 S CB -0.816 62.499 63.200 0.191 0.000 0.873 61 S HN 2.690 nan 8.310 nan 0.000 0.747 62 S N 1.011 116.548 115.700 -0.271 0.000 5.839 62 S HA 0.527 4.997 4.470 0.000 0.000 0.120 62 S C -0.114 174.240 174.600 -0.410 0.000 1.161 62 S CA -0.285 57.776 58.200 -0.233 0.000 1.301 62 S CB 0.044 63.178 63.200 -0.111 0.000 2.063 62 S HN 0.410 nan 8.310 nan 0.000 0.666 77 R N 0.710 121.246 120.500 0.059 0.000 1.113 77 R HA -0.086 4.254 4.340 0.000 0.000 0.421 77 R C 0.289 176.635 176.300 0.077 0.000 1.359 77 R CA 0.497 56.630 56.100 0.054 0.000 1.299 77 R CB -0.872 29.451 30.300 0.038 0.000 3.643 77 R HN 0.870 nan 8.270 nan 0.000 0.496 78 S N 2.852 118.596 115.700 0.073 0.000 2.673 78 S HA -0.060 4.410 4.470 0.000 0.000 0.308 78 S C 0.174 174.855 174.600 0.136 0.000 1.246 78 S CA -0.199 58.064 58.200 0.106 0.000 1.077 78 S CB 0.355 63.600 63.200 0.076 0.000 0.814 78 S HN 0.500 nan 8.310 nan 0.000 0.503 79 W N 6.248 127.543 121.300 -0.007 0.000 2.715 79 W HA 0.099 4.759 4.660 0.000 0.000 0.351 79 W C 0.551 177.066 176.519 -0.007 0.000 1.406 79 W CA -0.494 56.843 57.345 -0.013 0.000 1.354 79 W CB -0.026 29.422 29.460 -0.019 0.000 1.453 79 W HN 0.658 nan 8.180 nan 0.000 0.572 80 R N 7.459 127.716 120.500 -0.404 0.000 2.522 80 R HA 0.069 4.409 4.340 0.000 0.000 0.284 80 R C -1.774 173.957 176.300 -0.948 0.000 1.032 80 R CA -1.346 54.467 56.100 -0.479 0.000 1.049 80 R CB -0.288 29.820 30.300 -0.320 0.000 0.956 80 R HN 0.257 nan 8.270 nan 0.000 0.422 81 P HA -0.044 nan 4.420 nan 0.000 0.267 81 P C -1.788 175.203 177.300 -0.514 0.000 1.201 81 P CA -0.751 61.945 63.100 -0.674 0.000 0.775 81 P CB 0.079 31.613 31.700 -0.276 0.000 0.854 82 P HA -0.288 nan 4.420 nan 0.000 0.217 82 P C 0.640 177.846 177.300 -0.157 0.000 0.876 82 P CA 1.123 64.102 63.100 -0.202 0.000 1.034 82 P CB -0.229 31.429 31.700 -0.070 0.000 0.655 83 Q N -3.554 116.187 119.800 -0.097 0.000 2.424 83 Q HA -0.248 4.092 4.340 0.000 0.000 0.234 83 Q C -0.064 175.902 176.000 -0.056 0.000 0.748 83 Q CA 0.513 56.272 55.803 -0.073 0.000 1.286 83 Q CB -1.951 26.735 28.738 -0.088 0.000 1.494 83 Q HN 0.371 nan 8.270 nan 0.000 0.683 84 A N -0.535 122.256 122.820 -0.048 0.000 2.833 84 A HA 0.567 4.887 4.320 0.000 0.000 0.293 84 A C 1.271 178.846 177.584 -0.015 0.000 1.338 84 A CA 0.467 52.484 52.037 -0.033 0.000 0.959 84 A CB -0.003 18.979 19.000 -0.030 0.000 1.094 84 A HN 0.525 nan 8.150 nan 0.000 0.569 85 G N -0.976 107.815 108.800 -0.015 0.000 2.744 85 G HA2 0.019 3.979 3.960 0.000 0.000 0.211 85 G HA3 0.019 3.979 3.960 0.000 0.000 0.211 85 G C 0.450 175.342 174.900 -0.013 0.000 1.143 85 G CA 0.651 45.745 45.100 -0.010 0.000 0.788 85 G HN 0.383 nan 8.290 nan 0.000 0.534 86 D N -0.428 119.961 120.400 -0.018 0.000 2.788 86 D HA 0.336 4.976 4.640 0.000 0.000 0.289 86 D C 0.431 176.718 176.300 -0.022 0.000 1.340 86 D CA -0.226 53.763 54.000 -0.019 0.000 0.831 86 D CB 0.286 41.073 40.800 -0.022 0.000 1.103 86 D HN 0.106 nan 8.370 nan 0.000 0.476 87 R N -0.904 119.584 120.500 -0.019 0.000 2.716 87 R HA 0.331 4.671 4.340 0.000 0.000 0.271 87 R C -0.641 175.652 176.300 -0.011 0.000 1.028 87 R CA -0.732 55.357 56.100 -0.019 0.000 0.883 87 R CB 1.349 31.632 30.300 -0.029 0.000 1.250 87 R HN 0.036 nan 8.270 nan 0.000 0.465 88 S N 1.500 117.193 115.700 -0.011 0.000 2.562 88 S HA 0.413 4.883 4.470 0.000 0.000 0.281 88 S C -0.270 174.331 174.600 0.002 0.000 1.333 88 S CA -0.521 57.676 58.200 -0.005 0.000 1.052 88 S CB 0.235 63.430 63.200 -0.008 0.000 0.884 88 S HN 0.369 nan 8.310 nan 0.000 0.506 89 L N 0.335 121.565 121.223 0.012 0.000 2.471 89 L HA 0.721 5.061 4.340 0.000 0.000 0.263 89 L C 0.336 177.233 176.870 0.045 0.000 0.985 89 L CA -0.969 53.889 54.840 0.029 0.000 0.868 89 L CB 0.669 42.751 42.059 0.038 0.000 1.203 89 L HN 0.722 nan 8.230 nan 0.000 0.429 90 A N 1.661 124.504 122.820 0.038 0.000 2.088 90 A HA 0.250 4.570 4.320 0.000 0.000 0.218 90 A C 0.046 177.745 177.584 0.192 0.000 1.420 90 A CA 0.503 52.581 52.037 0.068 0.000 1.371 90 A CB -1.355 17.650 19.000 0.008 0.000 0.788 90 A HN 0.771 nan 8.150 nan 0.000 0.575 91 D N -1.732 118.778 120.400 0.183 0.000 2.476 91 D HA 0.306 4.946 4.640 0.000 0.000 0.251 91 D C -0.939 175.398 176.300 0.063 0.000 1.291 91 D CA -0.716 53.467 54.000 0.305 0.000 0.939 91 D CB 0.558 41.527 40.800 0.282 0.000 1.221 91 D HN 0.003 nan 8.370 nan 0.000 0.567 92 D N 0.769 121.071 120.400 -0.163 0.000 2.336 92 D HA 0.026 4.666 4.640 0.000 0.000 0.229 92 D C -0.252 175.882 176.300 -0.278 0.000 1.061 92 D CA 0.303 54.152 54.000 -0.251 0.000 0.875 92 D CB -0.246 40.345 40.800 -0.348 0.000 0.904 92 D HN 0.458 nan 8.370 nan 0.000 0.525 93 Y N 0.587 120.873 120.300 -0.023 0.000 2.299 93 Y HA 0.155 4.705 4.550 0.000 0.000 0.326 93 Y C 1.268 177.133 175.900 -0.058 0.000 1.164 93 Y CA -0.662 57.414 58.100 -0.040 0.000 1.234 93 Y CB 0.966 39.413 38.460 -0.021 0.000 1.219 93 Y HN -0.215 nan 8.280 nan 0.000 0.497 94 D N 0.488 120.909 120.400 0.034 0.000 2.249 94 D HA -0.082 4.558 4.640 0.000 0.000 0.205 94 D C -0.696 175.575 176.300 -0.049 0.000 0.962 94 D CA 1.321 55.274 54.000 -0.079 0.000 0.860 94 D CB 0.156 40.795 40.800 -0.268 0.000 0.955 94 D HN 0.557 nan 8.370 nan 0.000 0.505 95 Y N 0.009 120.186 120.300 -0.204 0.000 2.313 95 Y HA 0.396 4.946 4.550 0.000 0.000 0.320 95 Y C -2.047 173.771 175.900 -0.136 0.000 1.171 95 Y CA -0.786 57.196 58.100 -0.197 0.000 1.093 95 Y CB 1.117 39.350 38.460 -0.378 0.000 1.224 95 Y HN -0.364 nan 8.280 nan 0.000 0.421 96 V N 7.293 127.214 119.914 0.012 0.000 2.686 96 V HA 0.557 4.677 4.120 0.000 0.000 0.306 96 V C -0.425 175.626 176.094 -0.071 0.000 1.065 96 V CA -0.674 61.635 62.300 0.015 0.000 0.894 96 V CB 1.862 33.703 31.823 0.030 0.000 1.004 96 V HN 0.826 nan 8.190 nan 0.000 0.424 97 M N 3.955 123.507 119.600 -0.080 0.000 2.690 97 M HA 0.671 5.151 4.480 0.000 0.000 0.302 97 M C -1.464 174.888 176.300 0.087 0.000 1.234 97 M CA -0.891 54.333 55.300 -0.126 0.000 0.853 97 M CB 2.643 35.007 32.600 -0.395 0.000 1.748 97 M HN 0.670 nan 8.290 nan 0.000 0.469 98 Y N -0.021 120.323 120.300 0.074 0.000 2.391 98 Y HA 0.793 5.343 4.550 0.000 0.000 0.341 98 Y C -0.782 175.221 175.900 0.172 0.000 0.965 98 Y CA -0.371 57.728 58.100 -0.002 0.000 1.067 98 Y CB 1.980 40.175 38.460 -0.442 0.000 1.199 98 Y HN 0.835 nan 8.280 nan 0.000 0.450 99 G N 2.136 110.447 108.800 -0.815 0.000 2.911 99 G HA2 0.633 4.593 3.960 0.000 0.000 0.299 99 G HA3 0.633 4.593 3.960 0.000 0.000 0.299 99 G C -1.546 172.811 174.900 -0.905 0.000 1.283 99 G CA -0.919 43.483 45.100 -1.164 0.000 0.805 99 G HN 0.597 nan 8.290 nan 0.000 0.548 100 T N -0.379 113.847 114.554 -0.547 0.000 2.903 100 T HA 0.706 5.056 4.350 0.000 0.000 0.299 100 T C -0.430 174.308 174.700 0.064 0.000 1.093 100 T CA -0.042 61.954 62.100 -0.173 0.000 1.002 100 T CB 1.789 70.563 68.868 -0.157 0.000 1.127 100 T HN 1.149 nan 8.240 nan 0.000 0.488 101 A N 1.282 124.124 122.820 0.035 0.000 2.305 101 A HA 0.746 5.067 4.320 0.000 0.000 0.322 101 A C -0.010 177.447 177.584 -0.213 0.000 1.187 101 A CA -0.763 51.047 52.037 -0.379 0.000 0.825 101 A CB 0.311 18.911 19.000 -0.667 0.000 1.164 101 A HN 1.019 nan 8.150 nan 0.000 0.498 102 Y N 1.533 121.567 120.300 -0.443 0.000 2.543 102 Y HA 0.495 5.045 4.550 0.000 0.000 0.249 102 Y C 0.764 176.457 175.900 -0.346 0.000 1.081 102 Y CA -0.321 57.598 58.100 -0.301 0.000 1.336 102 Y CB -0.081 38.249 38.460 -0.218 0.000 1.208 102 Y HN 0.384 nan 8.280 nan 0.000 0.502 103 K N 0.480 120.587 120.400 -0.489 0.000 2.185 103 K HA 0.444 4.764 4.320 0.000 0.000 0.240 103 K C -1.994 174.219 176.600 -0.644 0.000 0.983 103 K CA -0.908 55.184 56.287 -0.326 0.000 0.873 103 K CB 1.647 34.112 32.500 -0.057 0.000 1.118 103 K HN 0.087 nan 8.250 nan 0.000 0.441 104 F N 0.798 120.697 119.950 -0.085 0.000 2.518 104 F HA 0.287 4.814 4.527 0.000 0.000 0.323 104 F C 0.160 175.895 175.800 -0.109 0.000 1.129 104 F CA -0.725 57.180 58.000 -0.159 0.000 0.920 104 F CB 1.771 40.675 39.000 -0.160 0.000 1.160 104 F HN 0.352 nan 8.300 nan 0.000 0.440 105 E N 2.709 122.886 120.200 -0.039 0.000 2.151 105 E HA 0.213 4.563 4.350 0.000 0.000 0.275 105 E C -0.818 175.763 176.600 -0.031 0.000 0.936 105 E CA -0.687 55.699 56.400 -0.023 0.000 0.777 105 E CB 1.051 30.715 29.700 -0.060 0.000 1.108 105 E HN 0.495 nan 8.360 nan 0.000 0.401 106 E N 3.155 123.357 120.200 0.002 0.000 2.180 106 E HA 0.105 4.455 4.350 0.000 0.000 0.283 106 E C -0.322 176.275 176.600 -0.006 0.000 1.061 106 E CA -0.133 56.264 56.400 -0.005 0.000 0.861 106 E CB 1.421 31.125 29.700 0.005 0.000 1.056 106 E HN 0.264 nan 8.360 nan 0.000 0.407 107 V N 2.915 122.819 119.914 -0.017 0.000 2.584 107 V HA -0.015 4.105 4.120 0.000 0.000 0.319 107 V C 0.916 177.008 176.094 -0.003 0.000 1.363 107 V CA -0.049 62.245 62.300 -0.009 0.000 1.518 107 V CB -1.432 30.381 31.823 -0.018 0.000 1.514 107 V HN 0.865 nan 8.190 nan 0.000 0.553 108 S N 0.911 116.611 115.700 0.000 0.000 3.687 108 S HA -0.378 4.093 4.470 0.000 0.000 0.619 108 S C 0.778 175.377 174.600 -0.001 0.000 2.483 108 S CA 1.217 59.418 58.200 0.001 0.000 4.088 108 S CB -1.014 62.188 63.200 0.004 0.000 0.326 108 S HN 0.767 nan 8.310 nan 0.000 0.982 109 K N 0.884 121.286 120.400 0.002 0.000 2.004 109 K HA -0.316 4.005 4.320 0.000 0.000 0.330 109 K C 0.360 176.961 176.600 0.002 0.000 1.691 109 K CA 2.157 58.446 56.287 0.004 0.000 0.727 109 K CB -1.677 30.826 32.500 0.005 0.000 0.956 109 K HN 1.954 nan 8.250 nan 0.000 0.826 110 D N -0.550 119.852 120.400 0.003 0.000 2.945 110 D HA -0.203 4.437 4.640 0.000 0.000 0.225 110 D C -0.673 175.631 176.300 0.008 0.000 1.158 110 D CA 1.824 55.830 54.000 0.009 0.000 0.805 110 D CB -1.132 39.677 40.800 0.016 0.000 1.098 110 D HN 0.360 nan 8.370 nan 0.000 0.426 111 L N -1.019 120.201 121.223 -0.005 0.000 2.540 111 L HA 0.787 5.127 4.340 0.000 0.000 0.256 111 L C -0.673 176.174 176.870 -0.038 0.000 1.001 111 L CA -1.260 53.570 54.840 -0.017 0.000 0.843 111 L CB 2.032 44.083 42.059 -0.014 0.000 1.436 111 L HN 0.245 nan 8.230 nan 0.000 0.410 112 I N 0.482 121.012 120.570 -0.066 0.000 3.195 112 I HA 0.834 5.004 4.170 0.000 0.000 0.313 112 I C -1.564 174.468 176.117 -0.141 0.000 1.237 112 I CA -0.544 60.702 61.300 -0.090 0.000 0.963 112 I CB 2.538 40.484 38.000 -0.089 0.000 1.278 112 I HN 0.663 nan 8.210 nan 0.000 0.460 113 A N 3.465 126.171 122.820 -0.190 0.000 2.488 113 A HA 0.650 4.971 4.320 0.000 0.000 0.295 113 A C -1.509 175.811 177.584 -0.440 0.000 1.045 113 A CA -0.496 51.343 52.037 -0.330 0.000 0.703 113 A CB 1.431 20.184 19.000 -0.411 0.000 1.271 113 A HN 0.641 nan 8.150 nan 0.000 0.400 114 V N -0.191 119.447 119.914 -0.459 0.000 2.472 114 V HA 0.740 4.860 4.120 0.000 0.000 0.290 114 V C -0.891 174.737 176.094 -0.777 0.000 1.037 114 V CA -0.759 61.202 62.300 -0.566 0.000 0.908 114 V CB 0.832 32.451 31.823 -0.340 0.000 0.985 114 V HN 0.708 nan 8.190 nan 0.000 0.454 115 Y N 3.414 123.194 120.300 -0.867 0.000 2.331 115 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 115 Y C -0.487 174.751 175.900 -1.104 0.000 0.976 115 Y CA -0.422 57.118 58.100 -0.934 0.000 1.137 115 Y CB 1.811 39.529 38.460 -1.236 0.000 1.172 115 Y HN 0.682 nan 8.280 nan 0.000 0.478 116 Y N 1.202 121.367 120.300 -0.226 0.000 2.499 116 Y HA 0.439 4.990 4.550 0.000 0.000 0.347 116 Y C -0.212 175.723 175.900 0.059 0.000 0.987 116 Y CA -0.887 57.123 58.100 -0.151 0.000 1.044 116 Y CB 2.389 40.754 38.460 -0.157 0.000 1.245 116 Y HN 0.420 nan 8.280 nan 0.000 0.461 117 S N 3.713 119.474 115.700 0.101 0.000 2.745 117 S HA 0.443 4.913 4.470 0.000 0.000 0.283 117 S C -1.462 172.952 174.600 -0.309 0.000 1.170 117 S CA -0.587 57.605 58.200 -0.013 0.000 1.119 117 S CB -0.216 62.955 63.200 -0.048 0.000 1.035 117 S HN 0.503 nan 8.310 nan 0.000 0.483 118 F N 3.595 123.523 119.950 -0.036 0.000 2.573 118 F HA 0.413 4.940 4.527 0.000 0.000 0.349 118 F C 1.545 177.276 175.800 -0.114 0.000 1.213 118 F CA -0.211 57.717 58.000 -0.121 0.000 1.300 118 F CB 0.219 39.161 39.000 -0.096 0.000 1.661 118 F HN 0.867 nan 8.300 nan 0.000 0.616 119 G N 1.287 110.053 108.800 -0.056 0.000 2.290 119 G HA2 0.074 4.034 3.960 0.000 0.000 0.270 119 G HA3 0.074 4.034 3.960 0.000 0.000 0.270 119 G C 1.065 175.948 174.900 -0.028 0.000 0.891 119 G CA 0.489 45.553 45.100 -0.060 0.000 1.321 119 G HN 1.410 nan 8.290 nan 0.000 0.425 120 G N 0.035 108.812 108.800 -0.038 0.000 2.527 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 120 G C 0.678 175.585 174.900 0.011 0.000 1.177 120 G CA 0.205 45.287 45.100 -0.030 0.000 0.695 120 G HN 1.351 nan 8.290 nan 0.000 0.517 121 L N 1.842 123.099 121.223 0.057 0.000 2.367 121 L HA 0.564 4.904 4.340 0.000 0.000 0.275 121 L C 0.678 177.668 176.870 0.201 0.000 1.129 121 L CA -0.165 54.734 54.840 0.098 0.000 0.839 121 L CB 0.862 42.977 42.059 0.092 0.000 1.133 121 L HN 0.251 nan 8.230 nan 0.000 0.453 122 L N 4.267 125.597 121.223 0.178 0.000 2.313 122 L HA 0.690 5.030 4.340 0.000 0.000 0.268 122 L C -0.261 176.757 176.870 0.247 0.000 1.010 122 L CA -0.587 54.394 54.840 0.235 0.000 0.814 122 L CB 1.990 44.160 42.059 0.184 0.000 1.304 122 L HN 0.617 nan 8.230 nan 0.000 0.441 123 M N 2.262 122.034 119.600 0.287 0.000 2.206 123 M HA 0.461 4.942 4.480 0.000 0.000 0.272 123 M C -1.716 174.690 176.300 0.176 0.000 1.012 123 M CA -0.481 54.960 55.300 0.236 0.000 0.986 123 M CB 2.128 34.946 32.600 0.362 0.000 1.740 123 M HN 0.632 nan 8.290 nan 0.000 0.472 124 R N 4.095 124.651 120.500 0.093 0.000 2.387 124 R HA 0.748 5.088 4.340 0.000 0.000 0.314 124 R C -2.170 174.073 176.300 -0.094 0.000 0.958 124 R CA -0.625 55.466 56.100 -0.015 0.000 0.846 124 R CB 1.603 31.944 30.300 0.069 0.000 1.147 124 R HN 0.820 nan 8.270 nan 0.000 0.447 125 L N 2.882 123.993 121.223 -0.187 0.000 2.386 125 L HA 0.490 4.830 4.340 0.000 0.000 0.271 125 L C -1.258 175.481 176.870 -0.217 0.000 0.993 125 L CA -0.248 54.488 54.840 -0.173 0.000 0.819 125 L CB 1.923 43.877 42.059 -0.175 0.000 1.294 125 L HN 0.749 nan 8.230 nan 0.000 0.414 126 E N 3.201 123.315 120.200 -0.145 0.000 2.275 126 E HA 0.686 5.036 4.350 0.000 0.000 0.270 126 E C -1.067 175.476 176.600 -0.096 0.000 0.882 126 E CA -0.101 56.219 56.400 -0.133 0.000 0.758 126 E CB 1.850 31.497 29.700 -0.089 0.000 1.195 126 E HN 0.839 nan 8.360 nan 0.000 0.419 127 G N 3.190 111.911 108.800 -0.131 0.000 2.947 127 G HA2 0.076 4.036 3.960 0.000 0.000 0.115 127 G HA3 0.076 4.036 3.960 0.000 0.000 0.115 127 G C -0.091 174.747 174.900 -0.103 0.000 1.214 127 G CA 0.458 45.489 45.100 -0.115 0.000 1.324 127 G HN 0.517 nan 8.290 nan 0.000 0.645 128 N N -2.268 116.328 118.700 -0.173 0.000 2.451 128 N HA -0.001 4.739 4.740 0.000 0.000 0.308 128 N C 1.825 177.292 175.510 -0.073 0.000 0.699 128 N CA 0.882 53.892 53.050 -0.065 0.000 1.060 128 N CB -0.539 37.987 38.487 0.066 0.000 1.865 128 N HN 0.475 nan 8.380 nan 0.000 1.333 129 Y N 1.244 121.563 120.300 0.031 0.000 2.465 129 Y HA 0.156 4.706 4.550 0.000 0.000 0.289 129 Y C 1.708 177.637 175.900 0.048 0.000 1.150 129 Y CA 0.799 58.925 58.100 0.043 0.000 1.293 129 Y CB -0.544 37.955 38.460 0.064 0.000 0.977 129 Y HN -0.089 nan 8.280 nan 0.000 0.556 130 R N 1.182 121.513 120.500 -0.281 0.000 2.285 130 R HA -0.111 4.229 4.340 0.000 0.000 0.213 130 R C 1.665 177.923 176.300 -0.071 0.000 1.068 130 R CA 0.875 56.875 56.100 -0.167 0.000 1.004 130 R CB -0.502 29.615 30.300 -0.305 0.000 0.873 130 R HN 0.489 nan 8.270 nan 0.000 0.467 131 N N 1.208 119.869 118.700 -0.065 0.000 2.112 131 N HA -0.238 4.502 4.740 0.000 0.000 0.200 131 N C 0.964 176.446 175.510 -0.047 0.000 1.011 131 N CA 1.600 54.615 53.050 -0.058 0.000 0.891 131 N CB -0.282 38.187 38.487 -0.030 0.000 1.060 131 N HN 0.286 nan 8.380 nan 0.000 0.478 132 L N 0.085 121.308 121.223 -0.001 0.000 2.783 132 L HA 0.262 4.602 4.340 0.000 0.000 0.236 132 L C 1.142 178.033 176.870 0.034 0.000 1.225 132 L CA -0.106 54.741 54.840 0.011 0.000 1.026 132 L CB -0.051 42.026 42.059 0.030 0.000 1.314 132 L HN 0.066 nan 8.230 nan 0.000 0.489 133 N N -0.934 117.786 118.700 0.032 0.000 3.400 133 N HA 0.109 4.849 4.740 0.000 0.000 0.246 133 N C 0.144 175.697 175.510 0.072 0.000 1.034 133 N CA -0.103 52.990 53.050 0.072 0.000 1.158 133 N CB 0.431 38.993 38.487 0.125 0.000 1.349 133 N HN 0.141 nan 8.380 nan 0.000 0.865 134 N N 2.883 121.623 118.700 0.066 0.000 2.394 134 N HA 0.060 4.800 4.740 0.000 0.000 0.288 134 N C 0.080 175.621 175.510 0.052 0.000 1.272 134 N CA 0.277 53.398 53.050 0.118 0.000 1.004 134 N CB 0.033 38.595 38.487 0.125 0.000 1.393 134 N HN 0.302 nan 8.380 nan 0.000 0.488 135 L N 1.952 123.213 121.223 0.064 0.000 2.470 135 L HA 0.048 4.388 4.340 0.000 0.000 0.243 135 L C 1.274 178.123 176.870 -0.036 0.000 1.227 135 L CA -0.143 54.677 54.840 -0.034 0.000 0.824 135 L CB 0.517 42.588 42.059 0.020 0.000 1.175 135 L HN 0.361 nan 8.230 nan 0.000 0.503 136 K N 0.552 120.875 120.400 -0.130 0.000 2.968 136 K HA 0.098 4.418 4.320 0.000 0.000 0.249 136 K C -0.361 176.349 176.600 0.183 0.000 1.062 136 K CA 0.007 56.305 56.287 0.018 0.000 1.215 136 K CB -0.111 32.326 32.500 -0.105 0.000 1.097 136 K HN 0.340 nan 8.250 nan 0.000 0.462 137 Q N 0.873 120.793 119.800 0.201 0.000 2.214 137 Q HA 0.086 4.426 4.340 0.000 0.000 0.251 137 Q C 0.715 176.808 176.000 0.156 0.000 0.936 137 Q CA -0.434 55.463 55.803 0.156 0.000 0.894 137 Q CB 1.144 29.974 28.738 0.153 0.000 1.252 137 Q HN 0.157 nan 8.270 nan 0.000 0.448 138 E N 1.088 121.362 120.200 0.123 0.000 2.118 138 E HA -0.145 4.206 4.350 0.000 0.000 0.195 138 E C -0.144 176.537 176.600 0.134 0.000 0.992 138 E CA 0.916 57.379 56.400 0.106 0.000 0.804 138 E CB 0.122 29.885 29.700 0.105 0.000 0.741 138 E HN 0.472 nan 8.360 nan 0.000 0.458 139 N N -0.110 118.704 118.700 0.191 0.000 2.467 139 N HA 0.335 5.075 4.740 0.000 0.000 0.262 139 N C -0.768 174.883 175.510 0.235 0.000 1.234 139 N CA 0.374 53.587 53.050 0.273 0.000 0.952 139 N CB 1.367 40.022 38.487 0.279 0.000 1.158 139 N HN 0.051 nan 8.380 nan 0.000 0.463 140 A N 1.215 124.195 122.820 0.266 0.000 1.051 140 A HA 0.205 4.526 4.320 0.000 0.000 0.199 140 A C -1.554 176.139 177.584 0.182 0.000 0.940 140 A CA -0.745 51.391 52.037 0.164 0.000 0.628 140 A CB -1.105 17.846 19.000 -0.082 0.000 0.521 140 A HN 0.427 nan 8.150 nan 0.000 0.327 141 Y N 0.923 121.336 120.300 0.187 0.000 2.356 141 Y HA 0.809 5.359 4.550 0.000 0.000 0.341 141 Y C 0.442 176.420 175.900 0.129 0.000 1.343 141 Y CA -0.798 57.441 58.100 0.233 0.000 1.570 141 Y CB 0.848 39.393 38.460 0.142 0.000 1.558 141 Y HN 0.971 nan 8.280 nan 0.000 0.557 142 L N 1.021 122.366 121.223 0.205 0.000 2.543 142 L HA 0.590 4.931 4.340 0.000 0.000 0.265 142 L C -2.309 174.502 176.870 -0.098 0.000 0.945 142 L CA -0.555 54.282 54.840 -0.004 0.000 0.869 142 L CB 1.459 43.410 42.059 -0.180 0.000 1.294 142 L HN 0.421 nan 8.230 nan 0.000 0.405 143 L N 6.182 127.288 121.223 -0.194 0.000 2.372 143 L HA 0.606 4.946 4.340 0.000 0.000 0.274 143 L C -0.418 176.290 176.870 -0.271 0.000 0.988 143 L CA -0.019 54.586 54.840 -0.392 0.000 0.833 143 L CB 1.685 43.120 42.059 -1.040 0.000 1.236 143 L HN 0.511 nan 8.230 nan 0.000 0.410 144 I N 3.633 124.146 120.570 -0.095 0.000 2.577 144 I HA 0.686 4.856 4.170 0.000 0.000 0.305 144 I C -0.109 176.057 176.117 0.082 0.000 0.986 144 I CA -0.770 60.513 61.300 -0.028 0.000 1.189 144 I CB 1.913 39.801 38.000 -0.186 0.000 1.355 144 I HN 0.716 nan 8.210 nan 0.000 0.476 145 R N 4.351 124.905 120.500 0.091 0.000 2.692 145 R HA 0.659 4.999 4.340 0.000 0.000 0.269 145 R C -1.117 175.197 176.300 0.023 0.000 1.030 145 R CA -0.860 55.252 56.100 0.020 0.000 0.882 145 R CB 1.612 31.960 30.300 0.081 0.000 1.250 145 R HN 0.654 nan 8.270 nan 0.000 0.465 146 R N 0.000 120.502 120.500 0.004 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.147 56.100 0.078 0.000 0.921 146 R CB 0.000 30.325 30.300 0.042 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535