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 3gtq_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 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 N N 1.099 119.808 118.700 0.014 0.000 3.082 3 N HA 0.484 5.224 4.740 0.000 0.000 0.226 3 N C -1.692 173.825 175.510 0.011 0.000 1.592 3 N CA 0.430 53.488 53.050 0.015 0.000 1.064 3 N CB 0.874 39.377 38.487 0.026 0.000 2.854 3 N HN 0.064 nan 8.380 nan 0.000 0.393 4 T N 0.786 115.358 114.554 0.029 0.000 3.435 4 T HA 0.432 4.782 4.350 0.000 0.000 0.344 4 T C -0.007 174.734 174.700 0.069 0.000 1.211 4 T CA -0.386 61.736 62.100 0.037 0.000 1.104 4 T CB 1.221 70.106 68.868 0.029 0.000 1.196 4 T HN 0.309 nan 8.240 nan 0.000 0.471 5 L N 1.833 123.118 121.223 0.104 0.000 2.638 5 L HA 0.609 4.949 4.340 0.000 0.000 0.232 5 L C -0.173 176.847 176.870 0.249 0.000 1.099 5 L CA 0.118 55.046 54.840 0.147 0.000 0.883 5 L CB 0.477 42.619 42.059 0.139 0.000 1.136 5 L HN 0.625 nan 8.230 nan 0.000 0.492 6 F N -0.852 119.143 119.950 0.076 0.000 2.744 6 F HA 0.537 5.064 4.527 0.000 0.000 0.311 6 F C -2.287 173.591 175.800 0.130 0.000 1.144 6 F CA -0.952 57.113 58.000 0.108 0.000 0.938 6 F CB 1.522 40.578 39.000 0.093 0.000 1.292 6 F HN -0.280 nan 8.300 nan 0.000 0.444 7 D N 2.685 122.307 120.400 -1.297 0.000 2.837 7 D HA 0.426 5.066 4.640 0.000 0.000 0.220 7 D C -2.254 173.420 176.300 -1.042 0.000 1.236 7 D CA 0.112 53.556 54.000 -0.927 0.000 0.838 7 D CB 2.570 43.183 40.800 -0.311 0.000 1.647 7 D HN 0.697 nan 8.370 nan 0.000 0.486 8 D N 1.486 121.611 120.400 -0.458 0.000 2.742 8 D HA 0.325 4.965 4.640 0.000 0.000 0.262 8 D C -1.042 175.253 176.300 -0.009 0.000 1.240 8 D CA -0.374 53.503 54.000 -0.204 0.000 0.752 8 D CB 1.606 42.275 40.800 -0.220 0.000 1.290 8 D HN 0.324 nan 8.370 nan 0.000 0.420 9 I N 2.479 122.993 120.570 -0.092 0.000 2.312 9 I HA 0.312 4.482 4.170 0.000 0.000 0.290 9 I C -0.234 175.847 176.117 -0.061 0.000 1.008 9 I CA -0.437 60.874 61.300 0.018 0.000 1.226 9 I CB 0.495 38.498 38.000 0.006 0.000 1.371 9 I HN 0.115 nan 8.210 nan 0.000 0.468 10 F N 3.925 123.934 119.950 0.098 0.000 2.450 10 F HA 0.437 4.964 4.527 0.000 0.000 0.328 10 F C 0.391 176.234 175.800 0.072 0.000 1.068 10 F CA -0.562 57.496 58.000 0.097 0.000 1.007 10 F CB 1.233 40.300 39.000 0.112 0.000 1.251 10 F HN 0.322 nan 8.300 nan 0.000 0.492 11 Q N 2.065 122.028 119.800 0.271 0.000 2.464 11 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 11 Q C -1.480 174.606 176.000 0.144 0.000 1.020 11 Q CA -0.771 55.126 55.803 0.156 0.000 0.716 11 Q CB 1.179 29.976 28.738 0.098 0.000 1.230 11 Q HN 0.562 nan 8.270 nan 0.000 0.494 12 V N 2.004 121.989 119.914 0.118 0.000 2.529 12 V HA 0.355 4.475 4.120 0.000 0.000 0.292 12 V C 0.524 176.655 176.094 0.063 0.000 1.028 12 V CA 0.845 63.196 62.300 0.085 0.000 1.074 12 V CB 0.924 32.783 31.823 0.061 0.000 0.958 12 V HN 0.845 nan 8.190 nan 0.000 0.481 13 S N 1.961 117.696 115.700 0.058 0.000 2.505 13 S HA 0.341 4.811 4.470 0.000 0.000 0.216 13 S C 0.377 174.999 174.600 0.035 0.000 1.018 13 S CA 0.233 58.462 58.200 0.047 0.000 0.911 13 S CB 0.068 63.300 63.200 0.053 0.000 0.818 13 S HN 0.946 nan 8.310 nan 0.000 0.497 14 E N -0.113 120.106 120.200 0.032 0.000 2.363 14 E HA 0.533 4.883 4.350 0.000 0.000 0.281 14 E C -2.176 174.437 176.600 0.020 0.000 0.953 14 E CA -0.581 55.834 56.400 0.025 0.000 0.778 14 E CB 2.624 32.339 29.700 0.025 0.000 1.220 14 E HN 0.042 nan 8.360 nan 0.000 0.431 15 V N 2.793 122.717 119.914 0.017 0.000 2.547 15 V HA 0.410 4.530 4.120 0.000 0.000 0.299 15 V C -1.255 174.852 176.094 0.021 0.000 1.040 15 V CA -0.217 62.092 62.300 0.015 0.000 0.913 15 V CB 1.885 33.713 31.823 0.009 0.000 0.992 15 V HN 0.753 nan 8.190 nan 0.000 0.449 16 D N 6.243 126.658 120.400 0.024 0.000 2.438 16 D HA 0.478 5.118 4.640 0.000 0.000 0.257 16 D C -2.562 173.773 176.300 0.057 0.000 1.148 16 D CA -1.138 52.884 54.000 0.037 0.000 0.902 16 D CB 1.587 42.408 40.800 0.035 0.000 1.062 16 D HN 0.373 nan 8.370 nan 0.000 0.518 17 P HA 0.218 nan 4.420 nan 0.000 0.220 17 P C 0.491 177.857 177.300 0.110 0.000 1.806 17 P CA -0.392 62.760 63.100 0.087 0.000 0.976 17 P CB 0.440 32.175 31.700 0.058 0.000 1.952 18 G N 2.162 111.059 108.800 0.161 0.000 3.102 18 G HA2 0.023 3.983 3.960 0.000 0.000 0.264 18 G HA3 0.023 3.983 3.960 0.000 0.000 0.264 18 G C 0.398 175.366 174.900 0.113 0.000 0.788 18 G CA -0.442 44.746 45.100 0.147 0.000 2.029 18 G HN 0.177 nan 8.290 nan 0.000 0.608 19 R N -0.966 119.540 120.500 0.009 0.000 3.332 19 R HA -0.166 4.174 4.340 0.000 0.000 0.263 19 R C -1.256 174.822 176.300 -0.370 0.000 1.053 19 R CA 0.823 56.830 56.100 -0.154 0.000 0.705 19 R CB -2.478 27.692 30.300 -0.218 0.000 1.166 19 R HN 0.657 nan 8.270 nan 0.000 0.427 20 Y N -1.483 118.822 120.300 0.008 0.000 2.519 20 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 20 Y C 1.127 177.036 175.900 0.014 0.000 1.089 20 Y CA -0.974 57.133 58.100 0.011 0.000 1.025 20 Y CB 1.393 39.861 38.460 0.015 0.000 1.318 20 Y HN -0.198 nan 8.280 nan 0.000 0.452 21 N N 0.906 119.709 118.700 0.172 0.000 2.387 21 N HA 0.026 4.766 4.740 0.000 0.000 0.176 21 N C 0.983 176.554 175.510 0.103 0.000 1.022 21 N CA 0.885 54.000 53.050 0.107 0.000 0.883 21 N CB 0.292 38.820 38.487 0.069 0.000 1.019 21 N HN 0.635 nan 8.380 nan 0.000 0.435 22 K N 0.298 120.767 120.400 0.116 0.000 2.099 22 K HA 0.170 4.490 4.320 0.000 0.000 0.203 22 K C 0.364 177.009 176.600 0.074 0.000 1.047 22 K CA 0.384 56.724 56.287 0.089 0.000 0.963 22 K CB 0.334 32.883 32.500 0.081 0.000 0.759 22 K HN -0.134 nan 8.250 nan 0.000 0.451 23 V N 1.706 121.648 119.914 0.046 0.000 2.498 23 V HA 0.094 4.214 4.120 0.000 0.000 0.279 23 V C -0.095 175.970 176.094 -0.047 0.000 1.048 23 V CA -0.673 61.599 62.300 -0.047 0.000 0.967 23 V CB 1.155 32.847 31.823 -0.218 0.000 0.988 23 V HN 0.297 nan 8.190 nan 0.000 0.473 24 C N 5.027 124.310 119.300 -0.028 0.000 2.493 24 C HA 0.610 5.070 4.460 0.000 0.000 0.326 24 C C 0.304 175.272 174.990 -0.038 0.000 1.200 24 C CA -0.875 58.134 59.018 -0.015 0.000 1.739 24 C CB 1.717 29.462 27.740 0.009 0.000 2.300 24 C HN 0.972 nan 8.230 nan 0.000 0.500 25 R N 2.317 122.803 120.500 -0.024 0.000 2.229 25 R HA 0.677 5.017 4.340 0.000 0.000 0.328 25 R C -1.200 175.096 176.300 -0.007 0.000 1.009 25 R CA -0.332 55.756 56.100 -0.021 0.000 0.864 25 R CB 0.594 30.885 30.300 -0.014 0.000 1.085 25 R HN 0.658 nan 8.270 nan 0.000 0.453 26 I N 3.294 123.856 120.570 -0.014 0.000 2.382 26 I HA 0.235 4.405 4.170 0.000 0.000 0.285 26 I C -0.711 175.402 176.117 -0.007 0.000 1.007 26 I CA -0.391 60.903 61.300 -0.010 0.000 1.142 26 I CB 1.594 39.581 38.000 -0.022 0.000 1.289 26 I HN 0.658 nan 8.210 nan 0.000 0.453 27 E N 5.797 126.003 120.200 0.011 0.000 2.227 27 E HA 0.758 5.108 4.350 0.000 0.000 0.282 27 E C -0.975 175.650 176.600 0.041 0.000 1.015 27 E CA -0.439 55.974 56.400 0.022 0.000 0.823 27 E CB 1.071 30.789 29.700 0.031 0.000 1.081 27 E HN 0.740 nan 8.360 nan 0.000 0.396 28 A N 2.788 125.645 122.820 0.061 0.000 2.486 28 A HA 0.955 5.275 4.320 0.000 0.000 0.277 28 A C -1.355 176.350 177.584 0.201 0.000 1.282 28 A CA -0.189 51.924 52.037 0.128 0.000 0.784 28 A CB 1.556 20.634 19.000 0.130 0.000 1.350 28 A HN 0.672 nan 8.150 nan 0.000 0.454 29 A N -0.807 122.190 122.820 0.294 0.000 2.587 29 A HA 0.751 5.071 4.320 0.000 0.000 0.293 29 A C -0.574 177.156 177.584 0.244 0.000 1.087 29 A CA 0.004 52.194 52.037 0.257 0.000 0.692 29 A CB 1.257 20.338 19.000 0.135 0.000 1.291 29 A HN 1.537 nan 8.150 nan 0.000 0.407 30 S N 0.755 116.497 115.700 0.069 0.000 2.422 30 S HA 0.559 5.029 4.470 0.000 0.000 0.308 30 S C 0.123 174.655 174.600 -0.113 0.000 1.097 30 S CA 0.154 58.217 58.200 -0.228 0.000 1.099 30 S CB 0.083 63.100 63.200 -0.305 0.000 0.976 30 S HN 1.301 nan 8.310 nan 0.000 0.471 31 T N 2.867 117.346 114.554 -0.125 0.000 2.723 31 T HA 0.603 4.953 4.350 0.000 0.000 0.297 31 T C 0.639 175.284 174.700 -0.092 0.000 0.925 31 T CA -0.240 61.818 62.100 -0.071 0.000 1.030 31 T CB 0.823 69.666 68.868 -0.041 0.000 0.905 31 T HN 0.641 nan 8.240 nan 0.000 0.502 32 T N 1.400 115.913 114.554 -0.069 0.000 4.366 32 T HA -0.062 4.288 4.350 0.000 0.000 0.264 32 T C -0.968 173.697 174.700 -0.058 0.000 1.195 32 T CA -0.302 61.753 62.100 -0.074 0.000 1.906 32 T CB -0.647 68.159 68.868 -0.104 0.000 0.705 32 T HN 0.839 nan 8.240 nan 0.000 0.373 33 Q N 1.869 121.642 119.800 -0.045 0.000 2.321 33 Q HA 0.605 4.945 4.340 0.000 0.000 0.270 33 Q C -0.966 175.047 176.000 0.021 0.000 1.032 33 Q CA -0.677 55.119 55.803 -0.012 0.000 0.784 33 Q CB 2.195 30.927 28.738 -0.010 0.000 1.264 33 Q HN 0.121 nan 8.270 nan 0.000 0.448 34 D N 1.770 122.183 120.400 0.022 0.000 2.219 34 D HA -0.162 4.478 4.640 0.000 0.000 0.205 34 D C 0.648 176.979 176.300 0.051 0.000 0.970 34 D CA 1.251 55.270 54.000 0.031 0.000 0.851 34 D CB 0.190 41.004 40.800 0.023 0.000 0.943 34 D HN 0.694 nan 8.370 nan 0.000 0.488 35 Q N 0.323 120.162 119.800 0.064 0.000 3.047 35 Q HA 0.197 4.538 4.340 0.000 0.000 0.273 35 Q C -0.558 175.502 176.000 0.100 0.000 1.243 35 Q CA -0.195 55.654 55.803 0.076 0.000 0.929 35 Q CB -0.358 28.426 28.738 0.078 0.000 1.721 35 Q HN 0.105 nan 8.270 nan 0.000 0.471 36 C N 2.077 121.436 119.300 0.099 0.000 3.046 36 C HA 0.636 5.096 4.460 0.000 0.000 0.388 36 C C -1.767 173.314 174.990 0.153 0.000 1.041 36 C CA -0.563 58.535 59.018 0.133 0.000 1.241 36 C CB 1.340 29.184 27.740 0.173 0.000 1.638 36 C HN 0.939 nan 8.230 nan 0.000 0.539 37 K N 3.963 124.459 120.400 0.160 0.000 2.536 37 K HA 0.866 5.186 4.320 0.000 0.000 0.269 37 K C -2.008 174.680 176.600 0.147 0.000 0.965 37 K CA -0.868 55.525 56.287 0.178 0.000 0.860 37 K CB 2.052 34.619 32.500 0.111 0.000 1.423 37 K HN 0.701 nan 8.250 nan 0.000 0.438 38 L N 0.816 122.104 121.223 0.108 0.000 2.482 38 L HA 0.420 4.760 4.340 0.000 0.000 0.269 38 L C -1.414 175.433 176.870 -0.038 0.000 0.967 38 L CA 0.154 54.974 54.840 -0.032 0.000 0.851 38 L CB 2.293 44.169 42.059 -0.303 0.000 1.242 38 L HN 0.834 nan 8.230 nan 0.000 0.404 39 T N 3.213 117.760 114.554 -0.012 0.000 2.767 39 T HA 0.724 5.074 4.350 0.000 0.000 0.288 39 T C -0.617 174.079 174.700 -0.006 0.000 0.963 39 T CA -0.535 61.564 62.100 -0.002 0.000 1.019 39 T CB 1.419 70.300 68.868 0.023 0.000 0.923 39 T HN 0.554 nan 8.240 nan 0.000 0.468 40 L N 1.665 122.878 121.223 -0.017 0.000 2.434 40 L HA 0.575 4.915 4.340 0.000 0.000 0.260 40 L C -1.692 175.179 176.870 0.001 0.000 0.983 40 L CA -0.581 54.260 54.840 0.002 0.000 0.820 40 L CB 2.447 44.478 42.059 -0.046 0.000 1.361 40 L HN 0.594 nan 8.230 nan 0.000 0.410 41 D N 4.465 124.888 120.400 0.038 0.000 2.467 41 D HA 0.366 5.006 4.640 0.000 0.000 0.220 41 D C -0.589 175.721 176.300 0.016 0.000 1.103 41 D CA 0.095 54.102 54.000 0.012 0.000 0.886 41 D CB 1.212 42.019 40.800 0.011 0.000 1.025 41 D HN 0.223 nan 8.370 nan 0.000 0.514 42 I N 2.299 122.850 120.570 -0.032 0.000 2.359 42 I HA 0.049 4.219 4.170 0.000 0.000 0.294 42 I C 0.746 176.893 176.117 0.050 0.000 0.987 42 I CA -0.630 60.626 61.300 -0.074 0.000 1.225 42 I CB 1.149 39.021 38.000 -0.214 0.000 1.366 42 I HN 0.082 nan 8.210 nan 0.000 0.466 43 N N 6.282 125.118 118.700 0.226 0.000 2.819 43 N HA 0.002 4.742 4.740 0.000 0.000 0.284 43 N C 0.841 176.493 175.510 0.237 0.000 1.196 43 N CA 0.169 53.358 53.050 0.231 0.000 1.114 43 N CB 0.514 39.159 38.487 0.263 0.000 1.437 43 N HN 0.449 nan 8.380 nan 0.000 0.518 44 V N 1.691 121.684 119.914 0.131 0.000 3.140 44 V HA -0.170 3.950 4.120 0.000 0.000 0.269 44 V C 2.156 178.307 176.094 0.094 0.000 1.149 44 V CA 1.254 63.612 62.300 0.097 0.000 1.162 44 V CB -0.593 31.254 31.823 0.041 0.000 0.756 44 V HN 0.613 nan 8.190 nan 0.000 0.523 45 E N 0.919 121.187 120.200 0.112 0.000 2.028 45 E HA -0.145 4.205 4.350 0.000 0.000 0.190 45 E C 1.864 178.529 176.600 0.109 0.000 0.984 45 E CA 1.339 57.793 56.400 0.090 0.000 0.800 45 E CB -0.014 29.733 29.700 0.079 0.000 0.758 45 E HN 0.757 nan 8.360 nan 0.000 0.448 46 L N -1.865 119.453 121.223 0.159 0.000 2.611 46 L HA 0.379 4.719 4.340 0.000 0.000 0.229 46 L C -0.045 177.023 176.870 0.330 0.000 1.137 46 L CA -0.175 54.772 54.840 0.178 0.000 0.901 46 L CB 0.353 42.483 42.059 0.117 0.000 1.098 46 L HN -0.044 nan 8.230 nan 0.000 0.456 47 F N 1.024 121.074 119.950 0.167 0.000 3.588 47 F HA 0.504 5.031 4.527 0.000 0.000 0.396 47 F C -2.942 172.898 175.800 0.066 0.000 1.213 47 F CA -1.671 56.431 58.000 0.170 0.000 1.387 47 F CB 1.074 40.313 39.000 0.400 0.000 2.059 47 F HN -0.161 nan 8.300 nan 0.000 0.754 48 P HA 0.244 nan 4.420 nan 0.000 0.265 48 P C -1.102 175.964 177.300 -0.390 0.000 1.193 48 P CA 0.069 63.018 63.100 -0.251 0.000 0.765 48 P CB 1.307 32.889 31.700 -0.197 0.000 0.823 49 V N 2.343 122.152 119.914 -0.176 0.000 2.760 49 V HA 0.764 4.884 4.120 0.000 0.000 0.309 49 V C 0.233 176.290 176.094 -0.062 0.000 1.077 49 V CA -0.158 62.074 62.300 -0.113 0.000 0.910 49 V CB 1.646 33.454 31.823 -0.025 0.000 1.008 49 V HN 0.779 nan 8.190 nan 0.000 0.424 50 A N 3.296 126.088 122.820 -0.046 0.000 3.972 50 A HA 1.000 5.320 4.320 0.000 0.000 0.166 50 A C 0.044 177.624 177.584 -0.006 0.000 0.722 50 A CA 0.120 52.142 52.037 -0.025 0.000 1.045 50 A CB 0.266 19.246 19.000 -0.034 0.000 1.949 50 A HN 1.490 nan 8.150 nan 0.000 0.853 51 A N -0.160 122.657 122.820 -0.005 0.000 2.401 51 A HA 0.485 4.805 4.320 0.000 0.000 0.259 51 A C 0.515 178.105 177.584 0.010 0.000 1.103 51 A CA 0.502 52.541 52.037 0.004 0.000 0.789 51 A CB -0.410 18.591 19.000 0.002 0.000 1.035 51 A HN 0.986 nan 8.150 nan 0.000 0.491 52 Q N 0.219 120.030 119.800 0.018 0.000 2.365 52 Q HA -0.246 4.094 4.340 0.000 0.000 0.371 52 Q C -0.822 175.195 176.000 0.028 0.000 1.294 52 Q CA 1.002 56.820 55.803 0.025 0.000 1.182 52 Q CB -0.781 27.970 28.738 0.021 0.000 1.382 52 Q HN 0.763 nan 8.270 nan 0.000 0.339 53 D N -0.339 120.081 120.400 0.034 0.000 2.217 53 D HA 0.329 4.969 4.640 0.000 0.000 0.243 53 D C -0.997 175.340 176.300 0.062 0.000 1.054 53 D CA -0.282 53.739 54.000 0.036 0.000 0.838 53 D CB 1.523 42.335 40.800 0.020 0.000 1.162 53 D HN 0.217 nan 8.370 nan 0.000 0.472 54 S N 3.378 119.116 115.700 0.064 0.000 2.525 54 S HA 0.743 5.213 4.470 0.000 0.000 0.278 54 S C -0.587 174.079 174.600 0.109 0.000 1.234 54 S CA -0.604 57.648 58.200 0.086 0.000 1.058 54 S CB -0.054 63.183 63.200 0.063 0.000 0.983 54 S HN 0.420 nan 8.310 nan 0.000 0.495 55 L N 1.735 123.049 121.223 0.152 0.000 2.469 55 L HA 0.738 5.078 4.340 0.000 0.000 0.256 55 L C -0.654 176.345 176.870 0.214 0.000 1.006 55 L CA -1.061 53.886 54.840 0.178 0.000 0.832 55 L CB 1.763 43.942 42.059 0.199 0.000 1.421 55 L HN 0.413 nan 8.230 nan 0.000 0.410 56 T N 0.734 115.410 114.554 0.202 0.000 2.824 56 T HA 0.691 5.041 4.350 0.000 0.000 0.280 56 T C -0.480 174.392 174.700 0.285 0.000 0.995 56 T CA -0.550 61.687 62.100 0.229 0.000 1.009 56 T CB 2.043 71.006 68.868 0.157 0.000 0.955 56 T HN 0.425 nan 8.240 nan 0.000 0.452 57 V N 3.347 123.465 119.914 0.340 0.000 2.483 57 V HA 0.527 4.647 4.120 0.000 0.000 0.297 57 V C -0.006 176.253 176.094 0.275 0.000 1.027 57 V CA -0.621 61.866 62.300 0.311 0.000 0.855 57 V CB 1.922 33.974 31.823 0.383 0.000 0.995 57 V HN 1.026 nan 8.190 nan 0.000 0.424 58 T N 5.260 119.897 114.554 0.138 0.000 2.932 58 T HA 0.639 4.989 4.350 0.000 0.000 0.289 58 T C 0.777 175.514 174.700 0.061 0.000 1.039 58 T CA -0.320 61.817 62.100 0.061 0.000 1.024 58 T CB 2.347 71.146 68.868 -0.114 0.000 1.090 58 T HN 0.374 nan 8.240 nan 0.000 0.496 59 I N 0.640 121.284 120.570 0.125 0.000 3.196 59 I HA 0.395 4.565 4.170 0.000 0.000 0.248 59 I C 1.468 177.617 176.117 0.053 0.000 1.105 59 I CA 0.375 61.734 61.300 0.099 0.000 1.482 59 I CB -0.300 37.794 38.000 0.157 0.000 1.400 59 I HN 0.884 nan 8.210 nan 0.000 0.464 60 A N 1.344 124.196 122.820 0.053 0.000 5.950 60 A HA -0.264 4.056 4.320 0.000 0.000 0.259 60 A C 0.611 178.229 177.584 0.057 0.000 2.176 60 A CA 0.979 53.023 52.037 0.011 0.000 0.709 60 A CB -1.569 17.375 19.000 -0.093 0.000 1.054 60 A HN 1.198 nan 8.150 nan 0.000 0.357 61 S N -3.271 112.425 115.700 -0.007 0.000 4.457 61 S HA 0.551 5.021 4.470 0.000 0.000 0.059 61 S C 0.013 174.617 174.600 0.006 0.000 0.860 61 S CA 0.852 59.119 58.200 0.112 0.000 0.870 61 S CB -0.909 62.388 63.200 0.161 0.000 0.644 61 S HN 2.725 nan 8.310 nan 0.000 0.777 62 S N 1.176 116.717 115.700 -0.264 0.000 5.444 62 S HA 0.612 5.082 4.470 0.000 0.000 0.141 62 S C -0.259 174.145 174.600 -0.326 0.000 1.258 62 S CA -0.320 57.768 58.200 -0.187 0.000 1.126 62 S CB 0.045 63.199 63.200 -0.077 0.000 2.053 62 S HN 0.465 nan 8.310 nan 0.000 0.692 77 R N 3.780 124.309 120.500 0.048 0.000 2.526 77 R HA 0.415 4.755 4.340 0.000 0.000 0.319 77 R C 0.362 176.692 176.300 0.049 0.000 0.888 77 R CA 0.692 56.818 56.100 0.042 0.000 1.127 77 R CB -0.833 29.487 30.300 0.033 0.000 0.888 77 R HN 0.897 nan 8.270 nan 0.000 0.410 78 S N 2.278 118.013 115.700 0.059 0.000 3.564 78 S HA -0.214 4.256 4.470 0.000 0.000 0.823 78 S C -0.455 174.220 174.600 0.126 0.000 1.040 78 S CA 0.204 58.453 58.200 0.081 0.000 1.205 78 S CB -0.239 62.987 63.200 0.045 0.000 1.330 78 S HN 0.631 nan 8.310 nan 0.000 0.379 79 W N 7.664 128.938 121.300 -0.043 0.000 2.368 79 W HA 0.406 5.065 4.660 -0.000 0.000 0.316 79 W C 0.825 177.325 176.519 -0.031 0.000 1.375 79 W CA -0.733 56.583 57.345 -0.047 0.000 1.261 79 W CB 0.408 29.830 29.460 -0.065 0.000 1.298 79 W HN 0.674 nan 8.180 nan 0.000 0.539 80 R N 6.846 127.087 120.500 -0.431 0.000 2.801 80 R HA 0.186 4.526 4.340 0.000 0.000 0.273 80 R C -1.641 174.055 176.300 -1.008 0.000 1.080 80 R CA -1.118 54.674 56.100 -0.514 0.000 1.197 80 R CB -0.600 29.478 30.300 -0.370 0.000 1.109 80 R HN 0.366 nan 8.270 nan 0.000 0.535 81 P HA 0.112 nan 4.420 nan 0.000 0.296 81 P C -1.996 174.946 177.300 -0.596 0.000 1.295 81 P CA -0.736 61.958 63.100 -0.677 0.000 0.754 81 P CB -0.551 30.961 31.700 -0.314 0.000 1.311 82 P HA -0.059 nan 4.420 nan 0.000 0.198 82 P C 0.814 178.022 177.300 -0.153 0.000 1.020 82 P CA 0.902 63.887 63.100 -0.191 0.000 0.835 82 P CB -0.295 31.353 31.700 -0.087 0.000 0.659 83 Q N -3.132 116.608 119.800 -0.101 0.000 2.223 83 Q HA -0.303 4.037 4.340 0.000 0.000 0.150 83 Q C 1.443 177.411 176.000 -0.053 0.000 0.715 83 Q CA 0.919 56.679 55.803 -0.072 0.000 1.376 83 Q CB -2.312 26.378 28.738 -0.080 0.000 1.373 83 Q HN 0.327 nan 8.270 nan 0.000 0.940 84 A N 0.488 123.274 122.820 -0.056 0.000 2.234 84 A HA 0.028 4.348 4.320 0.000 0.000 0.216 84 A C 1.789 179.364 177.584 -0.014 0.000 1.167 84 A CA 1.416 53.434 52.037 -0.033 0.000 0.698 84 A CB -0.687 18.297 19.000 -0.026 0.000 0.779 84 A HN 0.595 nan 8.150 nan 0.000 0.475 85 G N -1.295 107.496 108.800 -0.015 0.000 2.959 85 G HA2 0.090 4.050 3.960 0.000 0.000 0.203 85 G HA3 0.090 4.050 3.960 0.000 0.000 0.203 85 G C 0.340 175.235 174.900 -0.008 0.000 1.176 85 G CA 0.944 46.040 45.100 -0.007 0.000 0.860 85 G HN 0.461 nan 8.290 nan 0.000 0.507 86 D N -1.612 118.780 120.400 -0.013 0.000 2.881 86 D HA 0.198 4.838 4.640 0.000 0.000 0.325 86 D C 0.672 176.965 176.300 -0.013 0.000 1.621 86 D CA -0.378 53.615 54.000 -0.012 0.000 0.785 86 D CB 0.447 41.238 40.800 -0.016 0.000 1.233 86 D HN 0.175 nan 8.370 nan 0.000 0.447 87 R N -0.744 119.750 120.500 -0.010 0.000 2.831 87 R HA 0.638 4.978 4.340 0.000 0.000 0.266 87 R C -0.733 175.567 176.300 -0.000 0.000 1.051 87 R CA -0.924 55.171 56.100 -0.009 0.000 0.943 87 R CB 1.590 31.880 30.300 -0.017 0.000 1.228 87 R HN 0.072 nan 8.270 nan 0.000 0.467 88 S N 0.433 116.133 115.700 0.001 0.000 2.541 88 S HA 0.413 4.883 4.470 0.000 0.000 0.283 88 S C 0.166 174.772 174.600 0.010 0.000 1.196 88 S CA -0.590 57.614 58.200 0.007 0.000 1.062 88 S CB 1.044 64.246 63.200 0.004 0.000 1.009 88 S HN 0.459 nan 8.310 nan 0.000 0.502 89 L N 1.293 122.528 121.223 0.021 0.000 3.128 89 L HA 0.534 4.874 4.340 0.000 0.000 0.277 89 L C 1.203 178.091 176.870 0.029 0.000 1.171 89 L CA 0.380 55.237 54.840 0.029 0.000 1.008 89 L CB -0.934 41.151 42.059 0.045 0.000 1.442 89 L HN 0.998 nan 8.230 nan 0.000 0.584 90 A N 1.887 124.730 122.820 0.038 0.000 2.364 90 A HA -0.237 4.083 4.320 0.000 0.000 0.288 90 A C 0.971 178.638 177.584 0.138 0.000 1.433 90 A CA 1.253 53.336 52.037 0.076 0.000 0.757 90 A CB -1.638 17.362 19.000 -0.000 0.000 1.098 90 A HN 0.679 nan 8.150 nan 0.000 0.380 91 D N -1.040 119.448 120.400 0.146 0.000 2.431 91 D HA 0.116 4.756 4.640 0.000 0.000 0.213 91 D C 0.281 176.685 176.300 0.172 0.000 1.130 91 D CA 0.438 54.531 54.000 0.155 0.000 0.834 91 D CB -0.413 40.441 40.800 0.090 0.000 0.985 91 D HN 0.489 nan 8.370 nan 0.000 0.504 92 D N -0.143 120.360 120.400 0.171 0.000 2.411 92 D HA -0.088 4.552 4.640 0.000 0.000 0.226 92 D C -0.361 175.859 176.300 -0.135 0.000 0.988 92 D CA 0.830 54.825 54.000 -0.009 0.000 0.938 92 D CB -0.286 40.452 40.800 -0.103 0.000 0.883 92 D HN 0.369 nan 8.370 nan 0.000 0.525 93 Y N -0.086 120.222 120.300 0.014 0.000 2.496 93 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 93 Y C 1.023 176.927 175.900 0.008 0.000 1.140 93 Y CA -1.168 56.939 58.100 0.011 0.000 1.166 93 Y CB 1.216 39.672 38.460 -0.006 0.000 1.249 93 Y HN -0.298 nan 8.280 nan 0.000 0.479 94 D N -0.271 120.224 120.400 0.159 0.000 2.144 94 D HA -0.093 4.547 4.640 0.000 0.000 0.207 94 D C -0.618 175.671 176.300 -0.018 0.000 0.970 94 D CA 1.423 55.488 54.000 0.108 0.000 0.853 94 D CB -0.023 40.925 40.800 0.247 0.000 1.007 94 D HN 0.478 nan 8.370 nan 0.000 0.469 95 Y N 0.560 120.643 120.300 -0.362 0.000 2.326 95 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 95 Y C -1.485 174.228 175.900 -0.311 0.000 0.962 95 Y CA -0.780 57.035 58.100 -0.475 0.000 1.167 95 Y CB 1.413 39.231 38.460 -1.071 0.000 1.148 95 Y HN -0.347 nan 8.280 nan 0.000 0.463 96 V N 8.112 127.840 119.914 -0.309 0.000 2.509 96 V HA 0.318 4.438 4.120 0.000 0.000 0.289 96 V C -0.360 175.553 176.094 -0.300 0.000 1.026 96 V CA -0.695 61.476 62.300 -0.215 0.000 0.872 96 V CB 1.049 32.809 31.823 -0.104 0.000 1.017 96 V HN 0.859 nan 8.190 nan 0.000 0.436 97 M N 3.204 122.571 119.600 -0.389 0.000 2.654 97 M HA 0.752 5.232 4.480 0.000 0.000 0.310 97 M C -1.122 174.935 176.300 -0.405 0.000 1.211 97 M CA -0.891 54.144 55.300 -0.442 0.000 0.947 97 M CB 1.987 34.263 32.600 -0.540 0.000 1.647 97 M HN 0.528 nan 8.290 nan 0.000 0.481 98 Y N -0.158 119.932 120.300 -0.350 0.000 2.393 98 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 98 Y C -0.572 175.449 175.900 0.202 0.000 0.988 98 Y CA -0.173 57.749 58.100 -0.296 0.000 1.078 98 Y CB 1.952 40.078 38.460 -0.556 0.000 1.203 98 Y HN 0.903 nan 8.280 nan 0.000 0.453 99 G N 2.186 110.753 108.800 -0.389 0.000 2.798 99 G HA2 0.585 4.545 3.960 0.000 0.000 0.286 99 G HA3 0.585 4.545 3.960 0.000 0.000 0.286 99 G C -1.518 173.119 174.900 -0.438 0.000 1.389 99 G CA -1.009 43.918 45.100 -0.289 0.000 0.894 99 G HN 0.550 nan 8.290 nan 0.000 0.488 100 T N -0.095 114.349 114.554 -0.183 0.000 2.912 100 T HA 0.687 5.037 4.350 0.000 0.000 0.288 100 T C -0.066 174.619 174.700 -0.025 0.000 1.030 100 T CA -0.140 61.920 62.100 -0.067 0.000 1.020 100 T CB 1.767 70.601 68.868 -0.057 0.000 1.056 100 T HN 0.967 nan 8.240 nan 0.000 0.480 101 A N 1.697 124.431 122.820 -0.144 0.000 2.276 101 A HA 0.666 4.986 4.320 0.000 0.000 0.316 101 A C 0.127 177.469 177.584 -0.404 0.000 1.229 101 A CA -0.795 50.870 52.037 -0.620 0.000 0.851 101 A CB 0.161 18.724 19.000 -0.728 0.000 1.165 101 A HN 1.038 nan 8.150 nan 0.000 0.513 102 Y N 1.804 121.728 120.300 -0.626 0.000 2.347 102 Y HA 0.509 5.059 4.550 0.000 0.000 0.274 102 Y C 0.781 176.339 175.900 -0.569 0.000 1.124 102 Y CA -0.094 57.733 58.100 -0.454 0.000 1.208 102 Y CB -0.015 38.277 38.460 -0.280 0.000 1.142 102 Y HN 0.405 nan 8.280 nan 0.000 0.506 103 K N 0.720 120.673 120.400 -0.746 0.000 2.221 103 K HA 0.394 4.714 4.320 0.000 0.000 0.258 103 K C -2.083 174.030 176.600 -0.812 0.000 0.944 103 K CA -0.842 55.106 56.287 -0.566 0.000 0.823 103 K CB 1.075 33.494 32.500 -0.135 0.000 1.113 103 K HN 0.136 nan 8.250 nan 0.000 0.431 104 F N 2.079 121.863 119.950 -0.277 0.000 2.404 104 F HA 0.352 4.879 4.527 0.000 0.000 0.354 104 F C 0.327 175.962 175.800 -0.274 0.000 1.122 104 F CA -0.709 57.086 58.000 -0.342 0.000 1.080 104 F CB 1.292 40.141 39.000 -0.251 0.000 1.131 104 F HN 0.358 nan 8.300 nan 0.000 0.471 105 E N 2.338 122.410 120.200 -0.213 0.000 2.199 105 E HA 0.188 4.538 4.350 0.000 0.000 0.269 105 E C -0.830 175.705 176.600 -0.107 0.000 0.899 105 E CA -0.722 55.593 56.400 -0.141 0.000 0.772 105 E CB 1.245 30.850 29.700 -0.159 0.000 1.155 105 E HN 0.598 nan 8.360 nan 0.000 0.408 106 E N 3.321 123.488 120.200 -0.056 0.000 2.159 106 E HA 0.012 4.362 4.350 0.000 0.000 0.272 106 E C 0.973 177.551 176.600 -0.037 0.000 1.138 106 E CA -0.129 56.244 56.400 -0.044 0.000 0.915 106 E CB 1.208 30.892 29.700 -0.026 0.000 1.028 106 E HN 0.391 nan 8.360 nan 0.000 0.423 107 V N 2.858 122.747 119.914 -0.042 0.000 2.343 107 V HA -0.236 3.884 4.120 0.000 0.000 0.247 107 V C 0.937 177.025 176.094 -0.011 0.000 1.051 107 V CA 1.897 64.182 62.300 -0.024 0.000 1.036 107 V CB -0.684 31.125 31.823 -0.023 0.000 0.654 107 V HN 0.820 nan 8.190 nan 0.000 0.451 108 S N -3.567 112.126 115.700 -0.012 0.000 2.711 108 S HA 0.338 4.808 4.470 0.000 0.000 0.282 108 S C -0.492 174.104 174.600 -0.008 0.000 1.196 108 S CA -0.469 57.726 58.200 -0.007 0.000 1.192 108 S CB 1.643 64.842 63.200 -0.002 0.000 1.254 108 S HN 0.283 nan 8.310 nan 0.000 0.439 109 K N 0.515 120.913 120.400 -0.003 0.000 1.595 109 K HA -0.189 4.131 4.320 0.000 0.000 0.597 109 K C -0.059 176.538 176.600 -0.005 0.000 1.876 109 K CA 1.784 58.070 56.287 -0.001 0.000 0.933 109 K CB -1.534 30.968 32.500 0.003 0.000 1.604 109 K HN 1.758 nan 8.250 nan 0.000 0.626 110 D N -1.071 119.327 120.400 -0.003 0.000 3.067 110 D HA -0.235 4.405 4.640 0.000 0.000 0.216 110 D C -0.673 175.632 176.300 0.010 0.000 1.162 110 D CA 2.216 56.219 54.000 0.006 0.000 0.960 110 D CB -0.887 39.920 40.800 0.012 0.000 1.129 110 D HN 0.362 nan 8.370 nan 0.000 0.408 111 L N -0.874 120.347 121.223 -0.003 0.000 2.445 111 L HA 0.747 5.087 4.340 0.000 0.000 0.262 111 L C -0.803 176.047 176.870 -0.035 0.000 0.974 111 L CA -1.283 53.551 54.840 -0.009 0.000 0.822 111 L CB 1.714 43.771 42.059 -0.004 0.000 1.339 111 L HN 0.129 nan 8.230 nan 0.000 0.409 112 I N 1.947 122.483 120.570 -0.057 0.000 3.145 112 I HA 0.889 5.059 4.170 0.000 0.000 0.313 112 I C -1.143 174.896 176.117 -0.129 0.000 1.122 112 I CA -0.351 60.895 61.300 -0.090 0.000 0.987 112 I CB 2.398 40.342 38.000 -0.093 0.000 1.236 112 I HN 0.580 nan 8.210 nan 0.000 0.453 113 A N 3.860 126.569 122.820 -0.185 0.000 2.491 113 A HA 0.686 5.006 4.320 0.000 0.000 0.293 113 A C -1.470 175.857 177.584 -0.429 0.000 1.047 113 A CA -0.534 51.330 52.037 -0.288 0.000 0.735 113 A CB 1.024 19.834 19.000 -0.316 0.000 1.281 113 A HN 0.831 nan 8.150 nan 0.000 0.398 114 V N -0.029 119.653 119.914 -0.388 0.000 2.713 114 V HA 0.778 4.898 4.120 0.000 0.000 0.307 114 V C -0.595 175.103 176.094 -0.661 0.000 1.052 114 V CA -0.829 61.194 62.300 -0.460 0.000 0.967 114 V CB 0.834 32.555 31.823 -0.170 0.000 1.019 114 V HN 0.742 nan 8.190 nan 0.000 0.459 115 Y N 1.552 121.411 120.300 -0.735 0.000 2.487 115 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 115 Y C -0.758 174.557 175.900 -0.974 0.000 1.076 115 Y CA -0.760 56.837 58.100 -0.838 0.000 1.115 115 Y CB 2.410 40.077 38.460 -1.321 0.000 1.235 115 Y HN 0.664 nan 8.280 nan 0.000 0.468 116 Y N 0.073 120.257 120.300 -0.194 0.000 2.504 116 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 116 Y C -0.517 175.274 175.900 -0.181 0.000 1.023 116 Y CA -0.892 57.043 58.100 -0.275 0.000 1.020 116 Y CB 2.507 40.569 38.460 -0.663 0.000 1.282 116 Y HN 0.412 nan 8.280 nan 0.000 0.454 117 S N 3.708 119.346 115.700 -0.104 0.000 2.622 117 S HA 0.453 4.923 4.470 0.000 0.000 0.283 117 S C -1.147 173.305 174.600 -0.247 0.000 1.197 117 S CA -0.537 57.552 58.200 -0.185 0.000 1.146 117 S CB -0.349 62.702 63.200 -0.248 0.000 1.007 117 S HN 0.541 nan 8.310 nan 0.000 0.478 118 F N 3.394 123.345 119.950 0.002 0.000 2.626 118 F HA 0.294 4.821 4.527 -0.000 0.000 0.353 118 F C 1.707 177.477 175.800 -0.050 0.000 1.230 118 F CA -0.165 57.806 58.000 -0.049 0.000 1.298 118 F CB 0.077 39.050 39.000 -0.046 0.000 1.670 118 F HN 0.835 nan 8.300 nan 0.000 0.633 119 G N 1.362 110.205 108.800 0.071 0.000 2.390 119 G HA2 -0.076 3.884 3.960 0.000 0.000 0.299 119 G HA3 -0.076 3.884 3.960 0.000 0.000 0.299 119 G C 1.130 176.023 174.900 -0.010 0.000 1.002 119 G CA 0.530 45.638 45.100 0.013 0.000 0.979 119 G HN 1.333 nan 8.290 nan 0.000 0.513 120 G N -1.999 106.778 108.800 -0.039 0.000 2.254 120 G HA2 -0.195 3.765 3.960 0.000 0.000 0.225 120 G HA3 -0.195 3.765 3.960 0.000 0.000 0.225 120 G C 0.435 175.318 174.900 -0.028 0.000 1.003 120 G CA 0.143 45.208 45.100 -0.058 0.000 0.622 120 G HN 1.121 nan 8.290 nan 0.000 0.507 121 L N 1.705 122.952 121.223 0.041 0.000 2.369 121 L HA 0.515 4.855 4.340 0.000 0.000 0.279 121 L C 0.776 177.727 176.870 0.136 0.000 1.108 121 L CA 0.332 55.225 54.840 0.088 0.000 0.852 121 L CB 0.585 42.742 42.059 0.163 0.000 1.169 121 L HN 0.192 nan 8.230 nan 0.000 0.452 122 L N 4.629 125.898 121.223 0.076 0.000 2.334 122 L HA 0.661 5.001 4.340 0.000 0.000 0.270 122 L C -0.008 176.923 176.870 0.103 0.000 1.018 122 L CA -0.365 54.512 54.840 0.061 0.000 0.811 122 L CB 1.943 44.018 42.059 0.027 0.000 1.271 122 L HN 0.588 nan 8.230 nan 0.000 0.443 123 M N 2.557 122.215 119.600 0.097 0.000 2.277 123 M HA 0.465 4.945 4.480 0.000 0.000 0.282 123 M C -1.594 174.790 176.300 0.140 0.000 1.074 123 M CA -0.490 54.884 55.300 0.123 0.000 0.954 123 M CB 2.031 34.737 32.600 0.177 0.000 1.672 123 M HN 0.594 nan 8.290 nan 0.000 0.471 124 R N 4.427 124.994 120.500 0.112 0.000 2.360 124 R HA 0.678 5.018 4.340 0.000 0.000 0.318 124 R C -2.243 174.055 176.300 -0.003 0.000 0.950 124 R CA -0.621 55.553 56.100 0.123 0.000 0.837 124 R CB 1.532 31.958 30.300 0.210 0.000 1.165 124 R HN 0.801 nan 8.270 nan 0.000 0.458 125 L N 2.736 123.912 121.223 -0.079 0.000 2.346 125 L HA 0.488 4.828 4.340 0.000 0.000 0.274 125 L C -1.016 175.771 176.870 -0.137 0.000 1.007 125 L CA -0.253 54.518 54.840 -0.115 0.000 0.818 125 L CB 1.854 43.803 42.059 -0.184 0.000 1.284 125 L HN 0.725 nan 8.230 nan 0.000 0.424 126 E N 2.925 123.078 120.200 -0.078 0.000 2.302 126 E HA 0.606 4.956 4.350 0.000 0.000 0.263 126 E C -1.063 175.516 176.600 -0.034 0.000 0.897 126 E CA -0.125 56.234 56.400 -0.068 0.000 0.809 126 E CB 1.265 30.950 29.700 -0.024 0.000 1.270 126 E HN 0.844 nan 8.360 nan 0.000 0.410 127 G N 3.225 111.980 108.800 -0.076 0.000 2.791 127 G HA2 0.134 4.094 3.960 0.000 0.000 0.158 127 G HA3 0.134 4.094 3.960 0.000 0.000 0.158 127 G C -0.209 174.660 174.900 -0.053 0.000 1.193 127 G CA 0.166 45.241 45.100 -0.041 0.000 1.032 127 G HN 0.467 nan 8.290 nan 0.000 0.557 128 N N -2.362 116.297 118.700 -0.068 0.000 2.836 128 N HA 0.009 4.749 4.740 0.000 0.000 0.311 128 N C 1.816 177.303 175.510 -0.038 0.000 0.752 128 N CA 0.700 53.741 53.050 -0.016 0.000 1.351 128 N CB -0.561 37.975 38.487 0.081 0.000 1.334 128 N HN 0.514 nan 8.380 nan 0.000 1.396 129 Y N 1.265 121.588 120.300 0.039 0.000 2.617 129 Y HA 0.036 4.586 4.550 0.000 0.000 0.284 129 Y C 0.268 176.209 175.900 0.069 0.000 1.162 129 Y CA 0.737 58.867 58.100 0.050 0.000 1.399 129 Y CB -0.636 37.861 38.460 0.063 0.000 0.962 129 Y HN -0.088 nan 8.280 nan 0.000 0.576 130 R N 1.716 121.958 120.500 -0.430 0.000 4.141 130 R HA 0.170 4.510 4.340 0.000 0.000 0.281 130 R C 0.143 176.354 176.300 -0.148 0.000 1.608 130 R CA -0.124 55.793 56.100 -0.306 0.000 1.426 130 R CB -0.235 29.800 30.300 -0.442 0.000 1.432 130 R HN 0.448 nan 8.270 nan 0.000 0.708 131 N N 0.100 118.752 118.700 -0.079 0.000 2.648 131 N HA 0.032 4.772 4.740 0.000 0.000 0.234 131 N C 1.222 176.693 175.510 -0.066 0.000 1.034 131 N CA 0.384 53.386 53.050 -0.079 0.000 1.205 131 N CB 0.042 38.494 38.487 -0.058 0.000 1.573 131 N HN 0.068 nan 8.380 nan 0.000 0.615 132 L N 2.151 123.355 121.223 -0.032 0.000 2.450 132 L HA 0.015 4.355 4.340 0.000 0.000 0.224 132 L C 1.518 178.388 176.870 0.000 0.000 1.149 132 L CA 0.999 55.826 54.840 -0.022 0.000 0.816 132 L CB -1.647 40.410 42.059 -0.003 0.000 0.932 132 L HN 0.218 nan 8.230 nan 0.000 0.449 133 N N 0.052 118.763 118.700 0.018 0.000 2.240 133 N HA -0.069 4.671 4.740 0.000 0.000 0.187 133 N C 0.865 176.407 175.510 0.052 0.000 1.042 133 N CA 0.420 53.503 53.050 0.056 0.000 0.861 133 N CB -0.035 38.515 38.487 0.104 0.000 1.026 133 N HN 0.254 nan 8.380 nan 0.000 0.441 134 N N 2.036 120.753 118.700 0.029 0.000 2.402 134 N HA 0.120 4.860 4.740 0.000 0.000 0.252 134 N C 0.212 175.728 175.510 0.009 0.000 1.118 134 N CA 0.044 53.124 53.050 0.050 0.000 0.945 134 N CB 0.533 39.034 38.487 0.024 0.000 1.147 134 N HN 0.151 nan 8.380 nan 0.000 0.495 135 L N 3.351 124.603 121.223 0.049 0.000 2.788 135 L HA 0.211 4.551 4.340 0.000 0.000 0.151 135 L C 1.502 178.336 176.870 -0.061 0.000 1.548 135 L CA 0.259 55.085 54.840 -0.022 0.000 2.184 135 L CB 0.313 42.388 42.059 0.027 0.000 2.730 135 L HN 0.454 nan 8.230 nan 0.000 0.588 136 K N -1.703 118.696 120.400 -0.001 0.000 2.511 136 K HA 0.122 4.443 4.320 0.000 0.000 0.209 136 K C 0.182 176.920 176.600 0.230 0.000 1.301 136 K CA -0.192 56.129 56.287 0.058 0.000 0.967 136 K CB 0.748 33.191 32.500 -0.096 0.000 1.109 136 K HN 0.455 nan 8.250 nan 0.000 0.561 137 Q N 0.814 120.707 119.800 0.155 0.000 2.394 137 Q HA 0.240 4.580 4.340 0.000 0.000 0.166 137 Q C 0.560 176.633 176.000 0.123 0.000 1.037 137 Q CA -0.568 55.311 55.803 0.128 0.000 1.023 137 Q CB 0.289 29.090 28.738 0.105 0.000 2.067 137 Q HN -0.190 nan 8.270 nan 0.000 0.502 138 E N 0.822 121.089 120.200 0.112 0.000 2.028 138 E HA -0.001 4.349 4.350 0.000 0.000 0.190 138 E C 0.076 176.727 176.600 0.085 0.000 0.984 138 E CA 0.298 56.758 56.400 0.100 0.000 0.800 138 E CB -0.337 29.447 29.700 0.139 0.000 0.758 138 E HN 0.505 nan 8.360 nan 0.000 0.448 139 N N 0.422 119.224 118.700 0.170 0.000 2.225 139 N HA 0.059 4.799 4.740 0.000 0.000 0.257 139 N C -0.449 175.141 175.510 0.134 0.000 1.252 139 N CA 0.535 53.721 53.050 0.227 0.000 0.833 139 N CB 0.256 38.890 38.487 0.244 0.000 1.068 139 N HN 0.096 nan 8.380 nan 0.000 0.468 140 A N 2.650 125.518 122.820 0.080 0.000 1.346 140 A HA 0.187 4.507 4.320 0.000 0.000 0.225 140 A C -1.606 175.989 177.584 0.019 0.000 0.958 140 A CA -0.735 51.347 52.037 0.075 0.000 0.740 140 A CB -0.476 18.541 19.000 0.029 0.000 0.733 140 A HN 0.524 nan 8.150 nan 0.000 0.326 141 Y N 0.869 121.159 120.300 -0.017 0.000 2.518 141 Y HA 0.835 5.385 4.550 0.000 0.000 0.332 141 Y C 0.348 176.183 175.900 -0.108 0.000 1.276 141 Y CA -1.094 56.998 58.100 -0.014 0.000 1.418 141 Y CB 1.059 39.530 38.460 0.018 0.000 1.527 141 Y HN 0.985 nan 8.280 nan 0.000 0.549 142 L N 1.236 122.420 121.223 -0.066 0.000 2.562 142 L HA 0.580 4.920 4.340 0.000 0.000 0.266 142 L C -2.355 174.391 176.870 -0.206 0.000 0.949 142 L CA -0.653 54.077 54.840 -0.183 0.000 0.879 142 L CB 1.230 43.052 42.059 -0.394 0.000 1.278 142 L HN 0.388 nan 8.230 nan 0.000 0.404 143 L N 6.376 127.453 121.223 -0.244 0.000 2.316 143 L HA 0.603 4.943 4.340 0.000 0.000 0.280 143 L C -0.160 176.630 176.870 -0.134 0.000 1.006 143 L CA -0.107 54.508 54.840 -0.374 0.000 0.836 143 L CB 1.362 42.772 42.059 -1.083 0.000 1.221 143 L HN 0.506 nan 8.230 nan 0.000 0.418 144 I N 3.489 124.061 120.570 0.004 0.000 2.664 144 I HA 0.726 4.896 4.170 0.000 0.000 0.308 144 I C 0.188 176.420 176.117 0.192 0.000 0.984 144 I CA -0.748 60.588 61.300 0.060 0.000 1.213 144 I CB 1.647 39.536 38.000 -0.184 0.000 1.379 144 I HN 0.749 nan 8.210 nan 0.000 0.501 145 R N 2.636 123.262 120.500 0.209 0.000 2.752 145 R HA 0.589 4.929 4.340 0.000 0.000 0.277 145 R C -1.121 175.288 176.300 0.180 0.000 1.024 145 R CA -0.966 55.241 56.100 0.178 0.000 0.866 145 R CB 1.074 31.399 30.300 0.041 0.000 1.278 145 R HN 0.518 nan 8.270 nan 0.000 0.473 146 R N 0.000 120.593 120.500 0.155 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.166 56.100 0.109 0.000 0.921 146 R CB 0.000 30.328 30.300 0.047 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535