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 2gid_1_B DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTXT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RXETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RXEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.050 0.000 1.055 28 S CA 0.000 58.225 58.200 0.042 0.000 1.107 28 S CB 0.000 63.226 63.200 0.044 0.000 0.593 29 L N -0.950 120.307 121.223 0.056 0.000 2.334 29 L HA 0.917 5.257 4.340 -0.000 0.000 0.272 29 L C -2.484 174.446 176.870 0.101 0.000 1.020 29 L CA -2.185 52.698 54.840 0.072 0.000 0.812 29 L CB -0.883 41.218 42.059 0.070 0.000 1.264 29 L HN 0.598 nan 8.230 nan 0.000 0.439 30 P HA 0.264 nan 4.420 nan 0.000 0.265 30 P C -1.096 176.396 177.300 0.319 0.000 1.193 30 P CA 0.082 63.302 63.100 0.200 0.000 0.765 30 P CB 0.541 32.337 31.700 0.159 0.000 0.823 31 K N 1.745 122.363 120.400 0.363 0.000 2.685 31 K HA 0.575 4.895 4.320 -0.000 0.000 0.290 31 K C -1.663 175.120 176.600 0.306 0.000 1.018 31 K CA -1.024 55.433 56.287 0.283 0.000 0.860 31 K CB 0.970 33.500 32.500 0.050 0.000 1.498 31 K HN 0.370 nan 8.250 nan 0.000 0.390 32 F N -0.479 119.440 119.950 -0.052 0.000 2.578 32 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 32 F C -1.104 174.586 175.800 -0.182 0.000 1.094 32 F CA -0.506 57.472 58.000 -0.037 0.000 0.923 32 F CB 2.333 41.372 39.000 0.065 0.000 1.230 32 F HN 0.662 nan 8.300 nan 0.000 0.450 33 E N 3.298 123.277 120.200 -0.368 0.000 2.393 33 E HA 0.710 5.060 4.350 -0.000 0.000 0.265 33 E C -1.388 174.858 176.600 -0.590 0.000 0.941 33 E CA -1.222 54.796 56.400 -0.636 0.000 0.801 33 E CB 3.204 32.563 29.700 -0.568 0.000 1.313 33 E HN 0.668 nan 8.360 nan 0.000 0.435 34 I N 1.601 121.696 120.570 -0.791 0.000 2.512 34 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 34 I C -0.978 174.709 176.117 -0.716 0.000 1.069 34 I CA -0.631 60.247 61.300 -0.703 0.000 1.056 34 I CB 1.420 38.933 38.000 -0.812 0.000 1.229 34 I HN 0.374 nan 8.210 nan 0.000 0.429 35 H N 4.333 123.285 119.070 -0.197 0.000 2.628 35 H HA 0.152 4.708 4.556 -0.000 0.000 0.250 35 H C -0.697 174.626 175.328 -0.009 0.000 1.442 35 H CA -0.615 55.364 56.048 -0.115 0.000 1.282 35 H CB 0.545 30.324 29.762 0.027 0.000 1.487 35 H HN 0.480 nan 8.280 nan 0.000 0.544 36 D N 3.220 123.629 120.400 0.016 0.000 2.398 36 D HA 0.065 4.705 4.640 -0.000 0.000 0.250 36 D C -0.307 176.098 176.300 0.174 0.000 1.287 36 D CA -0.018 54.021 54.000 0.065 0.000 0.992 36 D CB 0.034 40.833 40.800 -0.002 0.000 1.071 36 D HN 0.091 nan 8.370 nan 0.000 0.514 37 V N 4.870 124.898 119.914 0.189 0.000 2.547 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 37 V C 0.586 176.749 176.094 0.116 0.000 1.040 37 V CA -0.696 61.717 62.300 0.190 0.000 0.913 37 V CB 1.835 33.770 31.823 0.186 0.000 0.992 37 V HN 0.410 nan 8.190 nan 0.000 0.449 38 R N 1.517 122.072 120.500 0.092 0.000 2.799 38 R HA 0.383 4.722 4.340 -0.000 0.000 0.270 38 R C -0.163 176.162 176.300 0.041 0.000 1.010 38 R CA -0.905 55.233 56.100 0.063 0.000 0.916 38 R CB 1.604 31.943 30.300 0.064 0.000 1.228 38 R HN 0.620 nan 8.270 nan 0.000 0.469 39 D N 0.642 121.061 120.400 0.031 0.000 2.218 39 D HA -0.137 4.502 4.640 -0.000 0.000 0.204 39 D C 0.060 176.370 176.300 0.017 0.000 0.976 39 D CA 1.512 55.523 54.000 0.019 0.000 0.853 39 D CB 0.213 41.023 40.800 0.017 0.000 0.939 39 D HN 0.435 nan 8.370 nan 0.000 0.481 40 D N 0.746 121.162 120.400 0.026 0.000 2.494 40 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 40 D C -1.868 174.452 176.300 0.034 0.000 1.153 40 D CA -1.931 52.085 54.000 0.027 0.000 0.954 40 D CB 1.613 42.432 40.800 0.030 0.000 1.034 40 D HN -0.123 nan 8.370 nan 0.000 0.518 41 P HA -0.184 nan 4.420 nan 0.000 0.217 41 P C 1.269 178.599 177.300 0.050 0.000 1.148 41 P CA 1.304 64.420 63.100 0.027 0.000 0.834 41 P CB 0.169 31.868 31.700 -0.002 0.000 0.783 42 A N -0.436 122.409 122.820 0.042 0.000 2.042 42 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 42 A C 2.055 179.678 177.584 0.065 0.000 1.167 42 A CA 1.810 53.876 52.037 0.048 0.000 0.649 42 A CB -0.874 18.149 19.000 0.038 0.000 0.809 42 A HN 0.229 nan 8.150 nan 0.000 0.457 43 E N -1.339 118.903 120.200 0.070 0.000 2.601 43 E HA 0.193 4.543 4.350 -0.000 0.000 0.219 43 E C 0.861 177.522 176.600 0.102 0.000 0.964 43 E CA 0.065 56.514 56.400 0.081 0.000 1.050 43 E CB 0.537 30.277 29.700 0.066 0.000 1.068 43 E HN 0.525 nan 8.360 nan 0.000 0.496 44 G N 0.307 109.178 108.800 0.119 0.000 2.569 44 G HA2 0.297 4.256 3.960 -0.000 0.000 0.249 44 G HA3 0.297 4.256 3.960 -0.000 0.000 0.249 44 G C -0.094 174.950 174.900 0.240 0.000 1.216 44 G CA 0.383 45.587 45.100 0.174 0.000 0.845 44 G HN 0.052 nan 8.290 nan 0.000 0.568 48 R N 1.817 121.951 120.500 -0.611 0.000 2.679 48 R HA 0.471 4.811 4.340 -0.000 0.000 0.268 48 R C -0.962 175.011 176.300 -0.546 0.000 1.044 48 R CA 0.129 55.871 56.100 -0.597 0.000 1.105 48 R CB 0.447 30.446 30.300 -0.502 0.000 0.989 48 R HN 0.342 nan 8.270 nan 0.000 0.447 49 V N 3.428 122.946 119.914 -0.659 0.000 2.509 49 V HA 0.518 4.638 4.120 -0.000 0.000 0.289 49 V C -0.580 175.212 176.094 -0.503 0.000 1.026 49 V CA -0.618 61.339 62.300 -0.572 0.000 0.872 49 V CB 1.158 32.550 31.823 -0.719 0.000 1.017 49 V HN 0.961 nan 8.190 nan 0.000 0.436 50 A N 3.634 126.285 122.820 -0.282 0.000 2.430 50 A HA 0.961 5.281 4.320 -0.000 0.000 0.300 50 A C -1.042 176.564 177.584 0.038 0.000 1.124 50 A CA -0.815 51.167 52.037 -0.091 0.000 0.766 50 A CB 2.416 21.395 19.000 -0.034 0.000 1.328 50 A HN 1.327 nan 8.150 nan 0.000 0.424 51 V N 1.293 121.336 119.914 0.216 0.000 2.419 51 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 51 V C -1.538 174.633 176.094 0.128 0.000 1.017 51 V CA -0.436 61.983 62.300 0.199 0.000 0.844 51 V CB 1.143 33.164 31.823 0.331 0.000 1.011 51 V HN 0.914 nan 8.190 nan 0.000 0.429 52 D N 5.446 125.890 120.400 0.073 0.000 2.359 52 D HA 0.625 5.265 4.640 -0.000 0.000 0.230 52 D C 1.062 177.383 176.300 0.034 0.000 1.118 52 D CA 1.527 55.557 54.000 0.050 0.000 0.844 52 D CB 1.361 42.180 40.800 0.031 0.000 1.059 52 D HN 1.067 nan 8.370 nan 0.000 0.493 53 G N 5.218 114.036 108.800 0.030 0.000 2.793 53 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.334 53 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.334 53 G C 0.843 175.735 174.900 -0.014 0.000 1.186 53 G CA 0.792 45.892 45.100 0.000 0.000 0.960 53 G HN 0.571 nan 8.290 nan 0.000 0.562 54 K N 0.344 120.718 120.400 -0.044 0.000 2.387 54 K HA 0.427 4.747 4.320 -0.000 0.000 0.203 54 K C -0.421 176.235 176.600 0.094 0.000 1.030 54 K CA 0.111 56.384 56.287 -0.025 0.000 1.099 54 K CB 0.452 32.748 32.500 -0.340 0.000 0.863 54 K HN 0.462 nan 8.250 nan 0.000 0.529 55 L N -0.937 120.319 121.223 0.054 0.000 2.409 55 L HA 0.504 4.843 4.340 -0.000 0.000 0.272 55 L C -0.400 176.494 176.870 0.039 0.000 0.980 55 L CA -0.899 53.974 54.840 0.054 0.000 0.826 55 L CB 0.927 43.007 42.059 0.036 0.000 1.268 55 L HN -0.204 nan 8.230 nan 0.000 0.407 56 L N 3.345 124.582 121.223 0.023 0.000 2.476 56 L HA 0.494 4.834 4.340 -0.000 0.000 0.255 56 L C -0.188 176.652 176.870 -0.049 0.000 1.218 56 L CA -0.592 54.243 54.840 -0.009 0.000 0.819 56 L CB 1.058 43.089 42.059 -0.048 0.000 1.119 56 L HN 0.776 nan 8.230 nan 0.000 0.485 57 L N 0.506 121.679 121.223 -0.083 0.000 2.492 57 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 57 L C -0.817 175.969 176.870 -0.140 0.000 1.229 57 L CA -0.564 54.214 54.840 -0.104 0.000 0.903 57 L CB 0.648 42.663 42.059 -0.074 0.000 1.114 57 L HN 0.180 nan 8.230 nan 0.000 0.494 58 I N 1.257 121.738 120.570 -0.148 0.000 2.483 58 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 58 I C 0.430 176.470 176.117 -0.128 0.000 1.112 58 I CA 0.783 62.015 61.300 -0.114 0.000 1.350 58 I CB -0.103 37.864 38.000 -0.055 0.000 1.419 58 I HN 0.633 nan 8.210 nan 0.000 0.523 59 S N 6.103 121.715 115.700 -0.147 0.000 2.638 59 S HA 0.730 5.200 4.470 -0.000 0.000 0.302 59 S C -0.432 174.067 174.600 -0.168 0.000 1.096 59 S CA -0.780 57.330 58.200 -0.150 0.000 0.953 59 S CB 2.974 66.093 63.200 -0.136 0.000 1.107 59 S HN 0.643 nan 8.310 nan 0.000 0.503 60 Q N 0.737 120.476 119.800 -0.102 0.000 2.364 60 Q HA 0.300 4.640 4.340 -0.000 0.000 0.251 60 Q C -2.239 173.870 176.000 0.183 0.000 0.927 60 Q CA -0.307 55.450 55.803 -0.076 0.000 0.924 60 Q CB 1.156 29.911 28.738 0.029 0.000 1.419 60 Q HN 0.840 nan 8.270 nan 0.000 0.427 61 Y N 4.058 124.299 120.300 -0.097 0.000 2.328 61 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 61 Y C -2.016 173.964 175.900 0.133 0.000 0.966 61 Y CA -2.595 55.516 58.100 0.018 0.000 1.136 61 Y CB 1.570 40.088 38.460 0.097 0.000 1.170 61 Y HN 0.398 nan 8.280 nan 0.000 0.470 62 P HA -0.062 nan 4.420 nan 0.000 0.276 62 P C -0.681 176.834 177.300 0.359 0.000 1.243 62 P CA -0.271 62.993 63.100 0.273 0.000 0.768 62 P CB 1.014 32.807 31.700 0.157 0.000 0.856 63 Q N 2.728 122.788 119.800 0.434 0.000 3.186 63 Q HA -0.108 4.232 4.340 -0.000 0.000 0.346 63 Q C -0.607 175.385 176.000 -0.014 0.000 1.137 63 Q CA 0.046 55.955 55.803 0.176 0.000 1.199 63 Q CB -0.292 28.524 28.738 0.130 0.000 0.986 63 Q HN 0.355 nan 8.270 nan 0.000 0.426 64 L N 4.876 126.037 121.223 -0.103 0.000 2.326 64 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 64 L C 0.226 177.012 176.870 -0.140 0.000 1.092 64 L CA 1.693 56.485 54.840 -0.079 0.000 0.810 64 L CB 0.949 42.980 42.059 -0.046 0.000 1.153 64 L HN 0.773 nan 8.230 nan 0.000 0.439 65 G N 3.770 112.518 108.800 -0.085 0.000 2.785 65 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.685 65 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.685 65 G C -2.782 172.064 174.900 -0.090 0.000 1.480 65 G CA -0.575 44.475 45.100 -0.084 0.000 0.915 65 G HN 0.686 nan 8.290 nan 0.000 0.576 66 P HA 0.153 nan 4.420 nan 0.000 0.285 66 P C 0.797 178.054 177.300 -0.071 0.000 1.282 66 P CA -0.473 62.596 63.100 -0.051 0.000 0.778 66 P CB 0.315 31.995 31.700 -0.034 0.000 1.222 67 R N 0.991 121.463 120.500 -0.047 0.000 4.160 67 R HA -0.052 4.288 4.340 -0.000 0.000 0.216 67 R C 0.290 176.560 176.300 -0.050 0.000 2.009 67 R CA -0.006 56.066 56.100 -0.046 0.000 1.664 67 R CB -1.018 29.272 30.300 -0.017 0.000 1.216 67 R HN 0.226 nan 8.270 nan 0.000 0.648 68 K N 1.442 121.802 120.400 -0.067 0.000 2.397 68 K HA -0.104 4.215 4.320 -0.000 0.000 0.263 68 K C -1.090 175.482 176.600 -0.047 0.000 1.143 68 K CA 0.572 56.824 56.287 -0.058 0.000 1.207 68 K CB 0.104 32.560 32.500 -0.073 0.000 0.804 68 K HN 0.000 nan 8.250 nan 0.000 0.494 69 V N 4.465 124.360 119.914 -0.031 0.000 2.439 69 V HA 0.302 4.421 4.120 -0.000 0.000 0.282 69 V C -0.212 175.870 176.094 -0.020 0.000 1.039 69 V CA -0.287 61.999 62.300 -0.023 0.000 0.913 69 V CB 1.157 32.971 31.823 -0.014 0.000 0.983 69 V HN 1.002 nan 8.190 nan 0.000 0.460 70 D N 4.694 125.083 120.400 -0.018 0.000 2.863 70 D HA -0.015 4.625 4.640 -0.000 0.000 0.114 70 D C -2.034 174.258 176.300 -0.015 0.000 0.787 70 D CA -0.345 53.646 54.000 -0.014 0.000 1.623 70 D CB 0.812 41.603 40.800 -0.015 0.000 3.923 70 D HN 0.325 nan 8.370 nan 0.000 0.876 71 P HA -0.119 nan 4.420 nan 0.000 0.218 71 P C 1.196 178.492 177.300 -0.006 0.000 1.149 71 P CA 0.532 63.627 63.100 -0.008 0.000 0.817 71 P CB 0.214 31.913 31.700 -0.003 0.000 0.785 72 N N 0.502 119.199 118.700 -0.005 0.000 2.348 72 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 72 N C 0.102 175.609 175.510 -0.004 0.000 1.019 72 N CA 0.776 53.824 53.050 -0.003 0.000 0.880 72 N CB -0.551 37.934 38.487 -0.002 0.000 0.965 72 N HN 0.104 nan 8.380 nan 0.000 0.437 73 D N 1.712 122.107 120.400 -0.009 0.000 2.346 73 D HA -0.052 4.588 4.640 -0.000 0.000 0.267 73 D C 0.983 177.278 176.300 -0.008 0.000 1.320 73 D CA -0.105 53.888 54.000 -0.012 0.000 0.951 73 D CB 0.830 41.617 40.800 -0.022 0.000 1.079 73 D HN 0.119 nan 8.370 nan 0.000 0.509 74 L N 2.181 123.404 121.223 -0.001 0.000 2.599 74 L HA -0.031 4.309 4.340 -0.000 0.000 0.230 74 L C 1.349 178.226 176.870 0.011 0.000 1.141 74 L CA 0.559 55.404 54.840 0.008 0.000 0.877 74 L CB -0.961 41.104 42.059 0.010 0.000 1.009 74 L HN 0.222 nan 8.230 nan 0.000 0.447 75 S N 1.200 116.900 115.700 0.000 0.000 2.593 75 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 75 S C -2.144 172.460 174.600 0.007 0.000 1.334 75 S CA -0.946 57.253 58.200 -0.000 0.000 1.015 75 S CB 0.771 63.962 63.200 -0.016 0.000 0.912 75 S HN 0.105 nan 8.310 nan 0.000 0.541 76 P HA 0.231 nan 4.420 nan 0.000 0.278 76 P C -0.686 176.596 177.300 -0.030 0.000 1.238 76 P CA -0.336 62.799 63.100 0.059 0.000 0.794 76 P CB 0.856 32.613 31.700 0.096 0.000 0.955 77 Q N 0.731 120.463 119.800 -0.113 0.000 2.198 77 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 77 Q C -1.051 174.446 176.000 -0.838 0.000 0.848 77 Q CA -0.102 55.433 55.803 -0.446 0.000 0.974 77 Q CB -0.006 28.399 28.738 -0.555 0.000 1.115 77 Q HN 0.368 nan 8.270 nan 0.000 0.494 78 F N -0.063 119.955 119.950 0.113 0.000 2.561 78 F HA 0.248 4.775 4.527 -0.000 0.000 0.313 78 F C -0.251 175.601 175.800 0.086 0.000 1.126 78 F CA -1.486 56.618 58.000 0.173 0.000 0.918 78 F CB 1.518 40.718 39.000 0.333 0.000 1.199 78 F HN -0.175 nan 8.300 nan 0.000 0.444 79 D N 2.967 123.476 120.400 0.181 0.000 2.489 79 D HA 0.158 4.798 4.640 -0.000 0.000 0.237 79 D C 1.141 177.318 176.300 -0.205 0.000 1.212 79 D CA 0.344 54.342 54.000 -0.004 0.000 1.058 79 D CB 0.787 41.600 40.800 0.021 0.000 1.098 79 D HN 0.702 nan 8.370 nan 0.000 0.509 80 A N 2.958 125.512 122.820 -0.442 0.000 2.259 80 A HA -0.151 4.168 4.320 -0.000 0.000 0.212 80 A C 1.722 179.095 177.584 -0.351 0.000 1.178 80 A CA 0.703 52.289 52.037 -0.750 0.000 0.734 80 A CB 0.102 18.696 19.000 -0.677 0.000 0.774 80 A HN 0.379 nan 8.150 nan 0.000 0.481 81 D N -0.815 119.464 120.400 -0.200 0.000 2.333 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 81 D C 0.965 177.213 176.300 -0.086 0.000 0.984 81 D CA 0.588 54.518 54.000 -0.116 0.000 0.873 81 D CB 0.156 40.910 40.800 -0.077 0.000 0.935 81 D HN 0.354 nan 8.370 nan 0.000 0.521 82 R N 0.467 120.916 120.500 -0.085 0.000 2.767 82 R HA 0.179 4.519 4.340 -0.000 0.000 0.377 82 R C -0.168 176.105 176.300 -0.046 0.000 1.151 82 R CA -0.315 55.759 56.100 -0.043 0.000 1.046 82 R CB 0.598 30.894 30.300 -0.007 0.000 1.404 82 R HN 0.031 nan 8.270 nan 0.000 0.580 83 R N -0.199 120.245 120.500 -0.092 0.000 2.357 83 R HA 0.385 4.725 4.340 -0.000 0.000 0.296 83 R C -0.505 175.751 176.300 -0.073 0.000 1.052 83 R CA -0.384 55.689 56.100 -0.045 0.000 0.988 83 R CB 0.903 31.122 30.300 -0.136 0.000 1.025 83 R HN -0.022 nan 8.270 nan 0.000 0.469 84 I N 2.019 122.521 120.570 -0.114 0.000 2.385 84 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 84 I C -0.284 175.708 176.117 -0.208 0.000 0.988 84 I CA -0.608 60.528 61.300 -0.274 0.000 1.265 84 I CB 2.012 39.675 38.000 -0.561 0.000 1.388 84 I HN 0.712 nan 8.210 nan 0.000 0.480 85 S N 4.714 120.278 115.700 -0.227 0.000 2.461 85 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 85 S C -0.574 173.894 174.600 -0.219 0.000 1.201 85 S CA -0.535 57.563 58.200 -0.171 0.000 1.171 85 S CB 1.243 64.392 63.200 -0.085 0.000 1.169 85 S HN 0.293 nan 8.310 nan 0.000 0.456 86 V N 3.860 123.606 119.914 -0.280 0.000 2.320 86 V HA 0.402 4.522 4.120 -0.000 0.000 0.265 86 V C 0.624 176.568 176.094 -0.250 0.000 1.048 86 V CA -0.632 61.449 62.300 -0.365 0.000 0.865 86 V CB 0.289 31.751 31.823 -0.601 0.000 1.043 86 V HN 0.617 nan 8.190 nan 0.000 0.474 87 R N 4.199 124.608 120.500 -0.152 0.000 2.438 87 R HA 0.608 4.947 4.340 -0.000 0.000 0.287 87 R C -0.721 175.545 176.300 -0.057 0.000 1.077 87 R CA -0.290 55.765 56.100 -0.076 0.000 1.034 87 R CB 0.902 31.187 30.300 -0.025 0.000 0.993 87 R HN 0.600 nan 8.270 nan 0.000 0.459 88 L N 2.749 123.954 121.223 -0.031 0.000 2.303 88 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 88 L C 0.623 177.534 176.870 0.068 0.000 1.011 88 L CA -1.143 53.713 54.840 0.026 0.000 0.818 88 L CB 1.640 43.696 42.059 -0.007 0.000 1.326 88 L HN 0.494 nan 8.230 nan 0.000 0.435 89 R N -0.741 119.824 120.500 0.108 0.000 2.822 89 R HA 0.025 4.365 4.340 -0.000 0.000 0.277 89 R C 0.754 177.127 176.300 0.121 0.000 1.102 89 R CA -0.340 55.829 56.100 0.115 0.000 1.207 89 R CB 0.274 30.652 30.300 0.130 0.000 1.139 89 R HN 0.525 nan 8.270 nan 0.000 0.557 90 H N 0.152 119.230 119.070 0.013 0.000 2.343 90 H HA -0.048 4.508 4.556 -0.000 0.000 0.303 90 H C 1.711 177.026 175.328 -0.023 0.000 1.068 90 H CA 1.665 57.696 56.048 -0.028 0.000 1.359 90 H CB -0.212 29.516 29.762 -0.056 0.000 1.402 90 H HN 0.301 nan 8.280 nan 0.000 0.515 91 V N 0.981 120.852 119.914 -0.072 0.000 2.380 91 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 91 V C 1.460 177.511 176.094 -0.072 0.000 1.063 91 V CA 2.669 64.886 62.300 -0.139 0.000 1.055 91 V CB -0.520 31.316 31.823 0.022 0.000 0.657 91 V HN 0.514 nan 8.190 nan 0.000 0.455 92 D N 0.037 120.472 120.400 0.058 0.000 2.126 92 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 92 D C 2.056 178.353 176.300 -0.005 0.000 1.001 92 D CA 1.991 56.057 54.000 0.110 0.000 0.841 92 D CB -0.519 40.363 40.800 0.137 0.000 0.949 92 D HN 0.491 nan 8.370 nan 0.000 0.446 93 L N 0.159 121.346 121.223 -0.061 0.000 2.051 93 L HA -0.308 4.031 4.340 -0.000 0.000 0.214 93 L C 2.156 178.961 176.870 -0.107 0.000 1.076 93 L CA 1.624 56.416 54.840 -0.079 0.000 0.758 93 L CB -0.340 41.670 42.059 -0.081 0.000 0.890 93 L HN 0.065 nan 8.230 nan 0.000 0.433 94 A N -0.555 122.153 122.820 -0.188 0.000 1.837 94 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 94 A C 1.888 179.375 177.584 -0.162 0.000 1.210 94 A CA 2.056 53.968 52.037 -0.207 0.000 0.632 94 A CB -1.409 17.402 19.000 -0.314 0.000 0.843 94 A HN 0.447 nan 8.150 nan 0.000 0.448 95 Y N -0.268 119.902 120.300 -0.217 0.000 2.029 95 Y HA -0.284 4.266 4.550 -0.000 0.000 0.269 95 Y C 2.453 178.250 175.900 -0.172 0.000 1.201 95 Y CA 1.723 59.629 58.100 -0.324 0.000 1.115 95 Y CB -0.722 37.205 38.460 -0.888 0.000 0.945 95 Y HN 0.197 nan 8.280 nan 0.000 0.497 96 L N -0.873 120.376 121.223 0.042 0.000 2.089 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 96 L C 2.215 179.187 176.870 0.169 0.000 1.079 96 L CA 1.662 56.575 54.840 0.122 0.000 0.758 96 L CB -1.014 40.962 42.059 -0.138 0.000 0.891 96 L HN 0.215 nan 8.230 nan 0.000 0.433 97 V N -0.590 119.352 119.914 0.047 0.000 2.273 97 V HA -0.106 4.014 4.120 -0.000 0.000 0.242 97 V C 2.612 178.729 176.094 0.038 0.000 1.035 97 V CA 1.590 63.904 62.300 0.024 0.000 1.013 97 V CB -0.916 30.899 31.823 -0.014 0.000 0.652 97 V HN 0.530 nan 8.190 nan 0.000 0.452 98 G N -0.175 108.633 108.800 0.013 0.000 2.517 98 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 98 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 98 G C 1.618 176.561 174.900 0.072 0.000 1.109 98 G CA 1.403 46.514 45.100 0.019 0.000 0.746 98 G HN 0.380 nan 8.290 nan 0.000 0.576 99 V N 0.207 120.192 119.914 0.118 0.000 2.358 99 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 99 V C 3.041 179.211 176.094 0.126 0.000 1.047 99 V CA 1.715 64.085 62.300 0.117 0.000 1.035 99 V CB -0.645 31.243 31.823 0.108 0.000 0.658 99 V HN 0.523 nan 8.190 nan 0.000 0.452 100 C N -0.037 119.344 119.300 0.135 0.000 2.393 100 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 100 C C 2.392 177.464 174.990 0.137 0.000 1.215 100 C CA 0.917 60.050 59.018 0.191 0.000 1.743 100 C CB -1.055 26.711 27.740 0.044 0.000 2.044 100 C HN 0.481 nan 8.230 nan 0.000 0.464 101 K N 0.733 121.175 120.400 0.071 0.000 2.665 101 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 101 K C 0.371 176.994 176.600 0.040 0.000 1.021 101 K CA 0.436 56.749 56.287 0.043 0.000 1.066 101 K CB -0.455 32.057 32.500 0.020 0.000 0.849 101 K HN 0.612 nan 8.250 nan 0.000 0.500 102 E N -0.660 119.571 120.200 0.052 0.000 2.604 102 E HA -0.309 4.041 4.350 -0.000 0.000 0.255 102 E C 0.647 177.266 176.600 0.031 0.000 1.164 102 E CA 0.466 56.886 56.400 0.033 0.000 0.737 102 E CB -0.917 28.793 29.700 0.016 0.000 1.317 102 E HN 0.385 nan 8.360 nan 0.000 0.417 103 R N 0.110 120.633 120.500 0.038 0.000 2.100 103 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 103 R C 1.126 177.458 176.300 0.053 0.000 1.091 103 R CA 1.416 57.537 56.100 0.035 0.000 0.986 103 R CB 0.409 30.724 30.300 0.025 0.000 0.888 103 R HN 0.177 nan 8.270 nan 0.000 0.444 104 V N -1.230 118.730 119.914 0.075 0.000 2.487 104 V HA 0.335 4.455 4.120 -0.000 0.000 0.298 104 V C -1.982 174.158 176.094 0.076 0.000 1.028 104 V CA -2.056 60.304 62.300 0.100 0.000 0.860 104 V CB 2.010 33.940 31.823 0.178 0.000 0.991 104 V HN -0.047 nan 8.190 nan 0.000 0.427 105 P HA -0.133 nan 4.420 nan 0.000 0.216 105 P C 0.430 177.747 177.300 0.028 0.000 1.153 105 P CA 1.292 64.410 63.100 0.030 0.000 0.858 105 P CB 0.487 32.202 31.700 0.025 0.000 0.789 106 R N -1.967 118.570 120.500 0.061 0.000 2.766 106 R HA 0.413 4.753 4.340 -0.000 0.000 0.270 106 R C -1.728 174.666 176.300 0.157 0.000 1.035 106 R CA -0.631 55.515 56.100 0.076 0.000 0.911 106 R CB 1.217 31.553 30.300 0.060 0.000 1.243 106 R HN -0.062 nan 8.270 nan 0.000 0.460 107 H N 1.329 120.428 119.070 0.049 0.000 2.924 107 H HA 0.391 4.947 4.556 -0.000 0.000 0.333 107 H C -1.105 174.217 175.328 -0.009 0.000 0.979 107 H CA -0.522 55.523 56.048 -0.004 0.000 1.326 107 H CB 1.076 30.878 29.762 0.066 0.000 1.600 107 H HN 0.608 nan 8.280 nan 0.000 0.520 111 T N -1.464 112.815 114.554 -0.458 0.000 2.661 111 T HA 0.272 4.621 4.350 -0.000 0.000 0.305 111 T C 0.273 174.813 174.700 -0.267 0.000 1.441 111 T CA -1.020 60.813 62.100 -0.446 0.000 0.999 111 T CB 0.896 69.273 68.868 -0.819 0.000 1.650 111 T HN 0.395 nan 8.240 nan 0.000 0.489 112 K N 0.396 120.694 120.400 -0.170 0.000 2.186 112 K HA 0.288 4.608 4.320 -0.000 0.000 0.202 112 K C 1.912 178.511 176.600 -0.001 0.000 1.052 112 K CA 1.110 57.357 56.287 -0.067 0.000 0.965 112 K CB -0.633 31.846 32.500 -0.036 0.000 0.746 112 K HN 0.628 nan 8.250 nan 0.000 0.457 113 A N 0.511 123.334 122.820 0.005 0.000 2.195 113 A HA 0.182 4.502 4.320 -0.000 0.000 0.210 113 A C 0.189 177.868 177.584 0.158 0.000 1.165 113 A CA 0.080 52.213 52.037 0.160 0.000 0.806 113 A CB -0.256 18.856 19.000 0.188 0.000 0.847 113 A HN 0.507 nan 8.150 nan 0.000 0.482 114 Y N -5.063 115.221 120.300 -0.026 0.000 2.732 114 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 114 Y C -1.116 174.766 175.900 -0.030 0.000 1.203 114 Y CA -1.028 57.045 58.100 -0.044 0.000 1.092 114 Y CB 0.349 38.755 38.460 -0.090 0.000 1.345 114 Y HN -0.228 nan 8.280 nan 0.000 0.458 115 T N 3.835 118.475 114.554 0.144 0.000 3.050 115 T HA 0.656 5.006 4.350 -0.000 0.000 0.310 115 T C -1.207 173.568 174.700 0.125 0.000 0.978 115 T CA -0.504 61.617 62.100 0.036 0.000 1.013 115 T CB 0.572 69.426 68.868 -0.022 0.000 1.000 115 T HN 0.679 nan 8.240 nan 0.000 0.447 116 L N 2.533 123.838 121.223 0.137 0.000 2.350 116 L HA 0.744 5.084 4.340 -0.000 0.000 0.260 116 L C -1.027 175.820 176.870 -0.039 0.000 1.015 116 L CA -1.108 53.780 54.840 0.079 0.000 0.821 116 L CB 2.367 44.529 42.059 0.171 0.000 1.370 116 L HN 0.453 nan 8.230 nan 0.000 0.416 117 D N 1.342 121.698 120.400 -0.074 0.000 2.863 117 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 117 D C -1.439 175.000 176.300 0.231 0.000 1.211 117 D CA -0.053 53.939 54.000 -0.014 0.000 0.888 117 D CB 2.460 43.169 40.800 -0.150 0.000 1.483 117 D HN 0.236 nan 8.370 nan 0.000 0.533 118 F N 3.083 123.070 119.950 0.061 0.000 2.308 118 F HA 0.265 4.792 4.527 -0.000 0.000 0.370 118 F C 0.055 175.927 175.800 0.121 0.000 1.100 118 F CA -0.534 57.506 58.000 0.065 0.000 1.108 118 F CB 0.612 39.650 39.000 0.064 0.000 1.293 118 F HN 0.199 nan 8.300 nan 0.000 0.478 119 E N 4.261 124.378 120.200 -0.137 0.000 2.299 119 E HA 0.315 4.665 4.350 -0.000 0.000 0.265 119 E C -1.481 174.965 176.600 -0.258 0.000 0.911 119 E CA -1.455 54.849 56.400 -0.159 0.000 0.789 119 E CB 2.185 31.891 29.700 0.010 0.000 1.246 119 E HN 0.395 nan 8.360 nan 0.000 0.427 120 K N 1.454 121.714 120.400 -0.233 0.000 2.284 120 K HA 0.164 4.484 4.320 -0.000 0.000 0.287 120 K C -0.300 176.145 176.600 -0.259 0.000 1.081 120 K CA -0.168 55.911 56.287 -0.346 0.000 0.910 120 K CB 1.182 33.461 32.500 -0.368 0.000 1.088 120 K HN 0.488 nan 8.250 nan 0.000 0.478 121 S N 2.804 118.359 115.700 -0.242 0.000 2.634 121 S HA 0.251 4.721 4.470 -0.000 0.000 0.261 121 S C 1.212 175.699 174.600 -0.188 0.000 1.271 121 S CA 0.126 58.221 58.200 -0.175 0.000 0.985 121 S CB 1.085 64.212 63.200 -0.122 0.000 0.968 121 S HN 0.712 nan 8.310 nan 0.000 0.568 122 A N 1.301 124.037 122.820 -0.140 0.000 2.016 122 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 122 A C 2.012 179.535 177.584 -0.102 0.000 1.162 122 A CA 0.723 52.690 52.037 -0.115 0.000 0.662 122 A CB -0.374 18.573 19.000 -0.089 0.000 0.812 122 A HN 0.752 nan 8.150 nan 0.000 0.450 123 Q N -1.154 118.592 119.800 -0.091 0.000 2.402 123 Q HA 0.268 4.608 4.340 -0.000 0.000 0.206 123 Q C 0.966 176.934 176.000 -0.052 0.000 0.919 123 Q CA 0.920 56.688 55.803 -0.057 0.000 0.923 123 Q CB 0.833 29.551 28.738 -0.035 0.000 1.048 123 Q HN 0.683 nan 8.270 nan 0.000 0.515 124 G N -1.115 107.623 108.800 -0.104 0.000 2.566 124 G HA2 0.126 4.086 3.960 -0.000 0.000 0.138 124 G HA3 0.126 4.086 3.960 -0.000 0.000 0.138 124 G C -1.694 173.031 174.900 -0.291 0.000 1.133 124 G CA -0.784 44.243 45.100 -0.121 0.000 1.037 124 G HN 0.030 nan 8.290 nan 0.000 0.491 125 Y N 0.226 120.590 120.300 0.108 0.000 2.496 125 Y HA 0.731 5.281 4.550 -0.000 0.000 0.331 125 Y C 0.088 176.071 175.900 0.138 0.000 1.140 125 Y CA -0.166 57.949 58.100 0.025 0.000 1.166 125 Y CB 2.089 40.568 38.460 0.032 0.000 1.249 125 Y HN 0.750 nan 8.280 nan 0.000 0.479 126 H N 1.859 120.967 119.070 0.063 0.000 3.240 126 H HA 0.420 4.976 4.556 -0.000 0.000 0.326 126 H C -2.248 173.119 175.328 0.065 0.000 1.015 126 H CA -0.812 55.246 56.048 0.016 0.000 1.504 126 H CB 0.833 30.510 29.762 -0.142 0.000 1.754 126 H HN 0.584 nan 8.280 nan 0.000 0.505 127 L N 7.137 128.215 121.223 -0.242 0.000 2.264 127 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 127 L C -1.100 175.542 176.870 -0.380 0.000 1.044 127 L CA -0.110 54.617 54.840 -0.188 0.000 0.807 127 L CB 0.170 42.141 42.059 -0.146 0.000 1.192 127 L HN 0.893 nan 8.230 nan 0.000 0.425 128 H N 2.932 121.725 119.070 -0.462 0.000 2.985 128 H HA 0.967 5.523 4.556 -0.000 0.000 0.360 128 H C -0.278 175.032 175.328 -0.029 0.000 1.221 128 H CA -0.884 54.999 56.048 -0.275 0.000 1.121 128 H CB 1.383 31.000 29.762 -0.241 0.000 1.854 128 H HN 0.707 nan 8.280 nan 0.000 0.551 129 G N 0.611 109.421 108.800 0.016 0.000 2.553 129 G HA2 0.268 4.228 3.960 -0.000 0.000 0.106 129 G HA3 0.268 4.228 3.960 -0.000 0.000 0.106 129 G C -1.716 173.265 174.900 0.134 0.000 1.126 129 G CA -0.793 44.303 45.100 -0.006 0.000 1.075 129 G HN 0.648 nan 8.290 nan 0.000 0.472 130 K N 0.067 120.558 120.400 0.152 0.000 2.535 130 K HA 0.659 4.979 4.320 -0.000 0.000 0.250 130 K C -0.871 175.818 176.600 0.148 0.000 0.948 130 K CA -0.670 55.706 56.287 0.149 0.000 0.796 130 K CB 2.945 35.500 32.500 0.091 0.000 1.216 130 K HN 1.215 nan 8.250 nan 0.000 0.432 131 V N -1.240 118.729 119.914 0.091 0.000 3.188 131 V HA 0.655 4.775 4.120 -0.000 0.000 0.305 131 V C -1.340 174.721 176.094 -0.054 0.000 1.232 131 V CA -0.991 61.289 62.300 -0.033 0.000 1.043 131 V CB 1.718 33.399 31.823 -0.237 0.000 1.068 131 V HN 0.994 nan 8.190 nan 0.000 0.439 132 H N 0.099 119.121 119.070 -0.081 0.000 2.731 132 H HA 0.881 5.437 4.556 -0.000 0.000 0.368 132 H C -0.192 175.063 175.328 -0.122 0.000 1.168 132 H CA -0.892 55.105 56.048 -0.085 0.000 1.181 132 H CB 1.472 31.211 29.762 -0.038 0.000 1.743 132 H HN 0.754 nan 8.280 nan 0.000 0.547 133 R N 0.424 120.979 120.500 0.092 0.000 2.542 133 R HA 0.413 4.753 4.340 -0.000 0.000 0.227 133 R C 0.339 176.723 176.300 0.140 0.000 1.257 133 R CA -0.509 55.600 56.100 0.016 0.000 1.053 133 R CB 0.328 30.614 30.300 -0.023 0.000 1.463 133 R HN 0.579 nan 8.270 nan 0.000 0.550 134 V N -0.790 119.147 119.914 0.038 0.000 3.923 134 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 134 V C 0.640 176.758 176.094 0.040 0.000 1.070 134 V CA -0.375 61.950 62.300 0.041 0.000 1.103 134 V CB -0.529 31.286 31.823 -0.013 0.000 1.175 134 V HN 0.882 nan 8.190 nan 0.000 0.471 135 A N 0.827 123.653 122.820 0.011 0.000 2.016 135 A HA 0.203 4.523 4.320 -0.000 0.000 0.305 135 A C 0.703 178.264 177.584 -0.039 0.000 1.363 135 A CA 1.617 53.642 52.037 -0.020 0.000 1.271 135 A CB -1.702 17.285 19.000 -0.021 0.000 0.838 135 A HN 2.198 nan 8.150 nan 0.000 0.305 136 S N -0.072 115.582 115.700 -0.077 0.000 2.580 136 S HA 0.482 4.951 4.470 -0.000 0.000 0.281 136 S C -1.302 173.175 174.600 -0.206 0.000 1.129 136 S CA -0.422 57.721 58.200 -0.094 0.000 0.862 136 S CB 1.424 64.600 63.200 -0.040 0.000 1.090 136 S HN 1.113 nan 8.310 nan 0.000 0.451 137 Q N 3.570 123.273 119.800 -0.163 0.000 2.571 137 Q HA 0.614 4.954 4.340 -0.000 0.000 0.243 137 Q C -0.547 175.400 176.000 -0.089 0.000 1.055 137 Q CA -0.175 55.511 55.803 -0.195 0.000 0.815 137 Q CB 0.527 29.171 28.738 -0.157 0.000 1.151 137 Q HN 0.687 nan 8.270 nan 0.000 0.519 141 D N 0.473 120.958 120.400 0.141 0.000 2.280 141 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 141 D C -1.388 175.079 176.300 0.278 0.000 1.129 141 D CA 0.189 54.294 54.000 0.175 0.000 0.848 141 D CB 0.448 41.326 40.800 0.131 0.000 1.107 141 D HN 0.292 nan 8.370 nan 0.000 0.471 142 W N 1.804 123.143 121.300 0.065 0.000 2.761 142 W HA 0.526 5.186 4.660 -0.000 0.000 0.340 142 W C -0.794 175.794 176.519 0.116 0.000 1.072 142 W CA -0.785 56.603 57.345 0.073 0.000 1.215 142 W CB 1.699 31.185 29.460 0.044 0.000 1.420 142 W HN 0.142 nan 8.180 nan 0.000 0.519 143 S N 3.758 119.198 115.700 -0.434 0.000 2.533 143 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 143 S C -2.385 171.811 174.600 -0.672 0.000 1.143 143 S CA -0.640 57.329 58.200 -0.385 0.000 0.891 143 S CB 1.284 64.499 63.200 0.026 0.000 1.105 143 S HN 0.700 nan 8.310 nan 0.000 0.468 144 V N 4.734 124.346 119.914 -0.505 0.000 2.777 144 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 144 V C -1.674 174.472 176.094 0.087 0.000 1.112 144 V CA -0.621 61.496 62.300 -0.305 0.000 0.917 144 V CB 1.981 33.525 31.823 -0.464 0.000 1.018 144 V HN 0.945 nan 8.190 nan 0.000 0.426 145 K N 6.342 126.818 120.400 0.127 0.000 2.265 145 K HA 0.535 4.855 4.320 -0.000 0.000 0.267 145 K C -1.546 175.232 176.600 0.297 0.000 0.994 145 K CA -0.344 56.087 56.287 0.241 0.000 0.860 145 K CB 1.653 34.215 32.500 0.102 0.000 1.099 145 K HN 0.490 nan 8.250 nan 0.000 0.448 146 F N 2.853 122.882 119.950 0.131 0.000 2.291 146 F HA 0.250 4.777 4.527 -0.000 0.000 0.368 146 F C 0.022 175.952 175.800 0.216 0.000 1.085 146 F CA -0.756 57.360 58.000 0.193 0.000 1.165 146 F CB 0.532 39.711 39.000 0.299 0.000 1.429 146 F HN 0.375 nan 8.300 nan 0.000 0.503 147 D N 2.347 122.924 120.400 0.295 0.000 2.350 147 D HA 0.373 5.013 4.640 -0.000 0.000 0.238 147 D C 0.341 176.683 176.300 0.071 0.000 0.989 147 D CA -0.177 53.929 54.000 0.176 0.000 0.921 147 D CB 1.257 42.115 40.800 0.095 0.000 1.297 147 D HN 0.220 nan 8.370 nan 0.000 0.490 148 N N 0.559 119.266 118.700 0.012 0.000 1.175 148 N HA -0.317 4.423 4.740 -0.000 0.000 0.114 148 N C 1.250 176.712 175.510 -0.081 0.000 0.804 148 N CA 1.868 54.885 53.050 -0.054 0.000 0.858 148 N CB -1.163 37.256 38.487 -0.114 0.000 1.032 148 N HN 0.816 nan 8.380 nan 0.000 0.617 149 H N -1.047 117.958 119.070 -0.109 0.000 2.518 149 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 149 H C 1.739 177.030 175.328 -0.061 0.000 1.083 149 H CA 1.938 57.906 56.048 -0.133 0.000 1.264 149 H CB -0.442 29.166 29.762 -0.256 0.000 1.370 149 H HN 0.391 nan 8.280 nan 0.000 0.560 150 F N 1.050 120.856 119.950 -0.240 0.000 2.234 150 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 150 F C 2.664 178.534 175.800 0.116 0.000 1.089 150 F CA 0.594 58.558 58.000 -0.060 0.000 1.343 150 F CB -0.759 38.147 39.000 -0.158 0.000 1.040 150 F HN 0.412 nan 8.300 nan 0.000 0.498 151 A N -0.602 122.429 122.820 0.351 0.000 2.119 151 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 151 A C 2.346 180.141 177.584 0.353 0.000 1.153 151 A CA 1.065 53.374 52.037 0.454 0.000 0.692 151 A CB -0.966 18.272 19.000 0.396 0.000 0.799 151 A HN 0.177 nan 8.150 nan 0.000 0.458 152 V N 0.334 120.402 119.914 0.256 0.000 2.229 152 V HA -0.224 3.895 4.120 -0.000 0.000 0.243 152 V C 2.979 179.231 176.094 0.263 0.000 1.042 152 V CA 2.627 65.083 62.300 0.260 0.000 1.000 152 V CB -1.073 30.877 31.823 0.211 0.000 0.637 152 V HN 0.751 nan 8.190 nan 0.000 0.446 153 T N 0.140 114.782 114.554 0.147 0.000 2.737 153 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 153 T C 1.853 176.415 174.700 -0.231 0.000 1.040 153 T CA 1.891 63.953 62.100 -0.064 0.000 1.142 153 T CB -0.622 68.100 68.868 -0.244 0.000 0.861 153 T HN 0.304 nan 8.240 nan 0.000 0.456 154 L N 1.438 122.602 121.223 -0.098 0.000 1.989 154 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 154 L C 2.438 179.343 176.870 0.058 0.000 1.071 154 L CA 1.825 56.697 54.840 0.054 0.000 0.749 154 L CB -0.966 41.328 42.059 0.391 0.000 0.890 154 L HN 0.243 nan 8.230 nan 0.000 0.431 155 E N -0.962 119.252 120.200 0.023 0.000 2.035 155 E HA -0.288 4.062 4.350 -0.000 0.000 0.204 155 E C 2.202 178.778 176.600 -0.040 0.000 1.025 155 E CA 1.747 58.117 56.400 -0.051 0.000 0.835 155 E CB -0.354 29.328 29.700 -0.029 0.000 0.764 155 E HN 0.624 nan 8.360 nan 0.000 0.457 156 H N -1.084 117.999 119.070 0.022 0.000 2.422 156 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 156 H C 1.993 177.317 175.328 -0.006 0.000 1.098 156 H CA 1.312 57.361 56.048 0.001 0.000 1.315 156 H CB -0.176 29.578 29.762 -0.013 0.000 1.382 156 H HN 0.175 nan 8.280 nan 0.000 0.523 157 F N 1.104 121.047 119.950 -0.012 0.000 2.053 157 F HA -0.119 4.408 4.527 -0.000 0.000 0.292 157 F C 2.429 178.236 175.800 0.011 0.000 1.125 157 F CA 0.793 58.786 58.000 -0.011 0.000 1.193 157 F CB -0.684 38.285 39.000 -0.051 0.000 0.996 157 F HN -0.074 nan 8.300 nan 0.000 0.470 158 L N 0.147 121.594 121.223 0.374 0.000 1.997 158 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 158 L C 2.440 179.351 176.870 0.068 0.000 1.074 158 L CA 2.018 56.987 54.840 0.214 0.000 0.763 158 L CB -1.096 41.011 42.059 0.080 0.000 0.890 158 L HN 0.186 nan 8.230 nan 0.000 0.434 159 E N 0.248 120.458 120.200 0.017 0.000 2.147 159 E HA -0.192 4.157 4.350 -0.000 0.000 0.199 159 E C 2.090 178.682 176.600 -0.014 0.000 1.005 159 E CA 1.884 58.277 56.400 -0.013 0.000 0.810 159 E CB -0.035 29.633 29.700 -0.054 0.000 0.736 159 E HN 0.383 nan 8.360 nan 0.000 0.460 160 S N -0.184 115.483 115.700 -0.055 0.000 2.326 160 S HA -0.031 4.439 4.470 -0.000 0.000 0.211 160 S C 2.037 176.574 174.600 -0.105 0.000 1.031 160 S CA 0.877 59.010 58.200 -0.112 0.000 0.985 160 S CB -0.896 62.158 63.200 -0.243 0.000 0.961 160 S HN 0.531 nan 8.310 nan 0.000 0.436 161 A N 1.575 124.285 122.820 -0.183 0.000 1.944 161 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 161 A C 2.123 179.718 177.584 0.019 0.000 1.237 161 A CA 2.102 54.109 52.037 -0.049 0.000 0.668 161 A CB -1.141 17.964 19.000 0.176 0.000 0.830 161 A HN 0.492 nan 8.150 nan 0.000 0.471 162 L N -1.534 119.705 121.223 0.026 0.000 2.376 162 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 162 L C 1.670 178.599 176.870 0.098 0.000 1.133 162 L CA 1.766 56.609 54.840 0.005 0.000 0.816 162 L CB -0.262 41.791 42.059 -0.009 0.000 0.933 162 L HN 0.363 nan 8.230 nan 0.000 0.449 163 D N -0.545 119.937 120.400 0.136 0.000 2.183 163 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 163 D C 1.922 178.384 176.300 0.271 0.000 0.962 163 D CA 0.719 54.857 54.000 0.230 0.000 0.849 163 D CB 0.341 41.200 40.800 0.099 0.000 0.978 163 D HN 0.155 nan 8.370 nan 0.000 0.488 164 E N -0.380 119.908 120.200 0.146 0.000 2.318 164 E HA -0.031 4.318 4.350 -0.000 0.000 0.193 164 E C 1.871 178.556 176.600 0.142 0.000 0.998 164 E CA 0.347 56.835 56.400 0.145 0.000 0.859 164 E CB -0.091 29.645 29.700 0.060 0.000 0.812 164 E HN 0.170 nan 8.360 nan 0.000 0.492 165 S N 0.118 115.849 115.700 0.052 0.000 2.381 165 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 165 S C 1.795 176.334 174.600 -0.100 0.000 1.052 165 S CA 1.438 59.594 58.200 -0.074 0.000 1.068 165 S CB -0.923 62.189 63.200 -0.146 0.000 0.918 165 S HN 0.295 nan 8.310 nan 0.000 0.448 166 F N 2.910 122.941 119.950 0.136 0.000 2.346 166 F HA 0.167 4.694 4.527 -0.000 0.000 0.301 166 F C 2.419 178.201 175.800 -0.029 0.000 1.070 166 F CA 0.784 58.835 58.000 0.084 0.000 1.407 166 F CB -1.006 38.164 39.000 0.284 0.000 1.072 166 F HN 0.639 nan 8.300 nan 0.000 0.543 167 G N -0.740 108.183 108.800 0.205 0.000 5.064 167 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.277 167 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.277 167 G C 0.898 175.953 174.900 0.258 0.000 1.580 167 G CA -0.051 45.127 45.100 0.130 0.000 1.109 167 G HN 0.203 nan 8.290 nan 0.000 0.695 168 F N 0.693 120.750 119.950 0.178 0.000 1.874 168 F HA -0.378 4.149 4.527 -0.000 0.000 0.280 168 F C 2.546 178.535 175.800 0.316 0.000 1.061 168 F CA 3.927 62.058 58.000 0.217 0.000 1.893 168 F CB -1.099 37.974 39.000 0.123 0.000 0.757 168 F HN 0.613 nan 8.300 nan 0.000 0.277 169 R N 0.168 120.913 120.500 0.409 0.000 2.061 169 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 169 R C 2.128 178.589 176.300 0.268 0.000 1.140 169 R CA 1.729 57.999 56.100 0.283 0.000 0.940 169 R CB -0.351 30.051 30.300 0.171 0.000 0.839 169 R HN 0.411 nan 8.270 nan 0.000 0.429 170 Q N -0.091 119.836 119.800 0.212 0.000 2.197 170 Q HA -0.283 4.057 4.340 -0.000 0.000 0.211 170 Q C 1.955 178.054 176.000 0.166 0.000 0.993 170 Q CA 2.280 58.174 55.803 0.152 0.000 0.883 170 Q CB -0.738 28.071 28.738 0.120 0.000 0.916 170 Q HN 0.637 nan 8.270 nan 0.000 0.418 171 H N -0.418 118.723 119.070 0.119 0.000 2.261 171 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 171 H C 0.945 176.296 175.328 0.039 0.000 1.067 171 H CA 1.360 57.443 56.048 0.057 0.000 1.297 171 H CB -0.412 29.378 29.762 0.047 0.000 1.377 171 H HN 0.205 nan 8.280 nan 0.000 0.492 172 Y N 0.830 121.227 120.300 0.162 0.000 2.766 172 Y HA 0.086 4.636 4.550 -0.000 0.000 0.341 172 Y C 0.906 176.807 175.900 0.003 0.000 1.217 172 Y CA -0.042 58.103 58.100 0.074 0.000 1.289 172 Y CB -0.669 37.888 38.460 0.162 0.000 1.060 172 Y HN 0.330 nan 8.280 nan 0.000 0.496 173 A N 0.000 122.844 122.820 0.040 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 173 A CA 0.000 52.052 52.037 0.026 0.000 0.836 173 A CB 0.000 19.022 19.000 0.036 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486