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 1xiz_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMQDIHFRRH YVRHLPKEVS QNDIIKALAS PLINDGMVVS DFADHVITRE DATA SEQUENCE QNFPTGLPVE PVGVAIPHTD HKYVRQNAIS VGILAEPVNF EDMGGEPDPV DATA SEQUENCE PVRVVFMLAL GESNKQLNVL GWIMDVIQDE DFMQQLLVMN DDEIYQSIYT DATA SEQUENCE RISERG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.461 177.584 -0.205 0.000 1.274 0 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 0 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 1 M N 1.199 120.615 119.600 -0.308 0.000 2.346 1 M HA -0.130 4.548 4.480 0.330 0.000 0.263 1 M C 1.813 177.891 176.300 -0.371 0.000 1.064 1 M CA 1.433 56.446 55.300 -0.479 0.000 1.083 1 M CB -1.419 30.639 32.600 -0.903 0.000 1.399 1 M HN 0.650 nan 8.290 nan 0.000 0.435 2 Q N -0.189 119.448 119.800 -0.272 0.000 2.291 2 Q HA -0.144 4.394 4.340 0.330 0.000 0.206 2 Q C 0.727 176.615 176.000 -0.188 0.000 0.976 2 Q CA 0.922 56.595 55.803 -0.216 0.000 0.875 2 Q CB 0.091 28.732 28.738 -0.161 0.000 0.927 2 Q HN 0.541 nan 8.270 nan 0.000 0.450 3 D N -0.578 119.707 120.400 -0.192 0.000 2.433 3 D HA 0.078 4.916 4.640 0.330 0.000 0.211 3 D C 0.170 176.294 176.300 -0.294 0.000 1.114 3 D CA -0.002 53.874 54.000 -0.207 0.000 0.837 3 D CB 0.781 41.486 40.800 -0.158 0.000 0.984 3 D HN 0.110 nan 8.370 nan 0.000 0.505 4 I N 1.964 122.393 120.570 -0.236 0.000 2.692 4 I HA -0.052 4.316 4.170 0.330 0.000 0.284 4 I C 0.888 176.922 176.117 -0.138 0.000 1.159 4 I CA 0.190 61.383 61.300 -0.178 0.000 1.423 4 I CB 0.191 38.100 38.000 -0.151 0.000 1.380 4 I HN -0.083 nan 8.210 nan 0.000 0.580 5 H N 6.115 125.267 119.070 0.138 0.000 2.723 5 H HA 0.222 4.933 4.556 0.259 0.000 0.294 5 H C -0.913 174.650 175.328 0.390 0.000 1.079 5 H CA -0.155 56.020 56.048 0.212 0.000 1.411 5 H CB 0.855 30.739 29.762 0.203 0.000 1.439 5 H HN 0.317 nan 8.280 nan 0.000 0.474 6 F N 4.504 124.592 119.950 0.230 0.000 2.553 6 F HA 0.375 5.026 4.527 0.206 0.000 0.335 6 F C -0.611 175.242 175.800 0.089 0.000 1.148 6 F CA -0.813 57.336 58.000 0.248 0.000 0.963 6 F CB 0.725 39.870 39.000 0.241 0.000 1.217 6 F HN 0.364 nan 8.300 nan 0.000 0.441 7 R N 3.137 123.060 120.500 -0.961 0.000 2.828 7 R HA 0.457 4.995 4.340 0.330 0.000 0.264 7 R C 0.943 176.423 176.300 -1.366 0.000 1.022 7 R CA -1.119 54.311 56.100 -1.116 0.000 1.021 7 R CB 1.352 30.840 30.300 -1.353 0.000 1.163 7 R HN 0.570 nan 8.270 nan 0.000 0.494 8 R N 1.365 121.023 120.500 -1.403 0.000 2.103 8 R HA -0.166 4.372 4.340 0.330 0.000 0.242 8 R C 1.638 177.586 176.300 -0.586 0.000 1.142 8 R CA 2.057 57.366 56.100 -1.317 0.000 0.960 8 R CB -0.472 29.317 30.300 -0.852 0.000 0.858 8 R HN 0.754 nan 8.270 nan 0.000 0.439 9 H N -1.888 116.930 119.070 -0.419 0.000 2.547 9 H HA -0.009 4.781 4.556 0.389 0.000 0.274 9 H C 0.092 175.511 175.328 0.152 0.000 1.024 9 H CA 0.289 56.270 56.048 -0.112 0.000 1.155 9 H CB -0.207 29.526 29.762 -0.048 0.000 1.344 9 H HN 0.217 nan 8.280 nan 0.000 0.598 10 Y N 0.903 120.992 120.300 -0.352 0.000 2.493 10 Y HA 0.311 4.965 4.550 0.172 0.000 0.275 10 Y C 0.499 176.448 175.900 0.081 0.000 1.183 10 Y CA -0.909 57.122 58.100 -0.114 0.000 1.258 10 Y CB 0.337 38.761 38.460 -0.059 0.000 1.108 10 Y HN -0.009 nan 8.280 nan 0.000 0.521 11 V N 1.213 121.232 119.914 0.175 0.000 2.487 11 V HA 0.573 4.891 4.120 0.330 0.000 0.298 11 V C -0.283 175.887 176.094 0.126 0.000 1.028 11 V CA -1.023 61.397 62.300 0.201 0.000 0.860 11 V CB 2.622 34.587 31.823 0.236 0.000 0.991 11 V HN 0.094 nan 8.190 nan 0.000 0.427 12 R N 2.041 122.587 120.500 0.077 0.000 2.604 12 R HA 0.523 5.061 4.340 0.330 0.000 0.270 12 R C -1.632 174.662 176.300 -0.010 0.000 1.052 12 R CA -0.827 55.320 56.100 0.078 0.000 0.902 12 R CB 1.872 32.225 30.300 0.088 0.000 1.233 12 R HN 0.854 nan 8.270 nan 0.000 0.455 13 H N 2.877 121.969 119.070 0.036 0.000 2.489 13 H HA 0.400 5.156 4.556 0.333 0.000 0.322 13 H C -0.438 174.904 175.328 0.024 0.000 1.091 13 H CA -0.079 55.983 56.048 0.023 0.000 1.291 13 H CB 1.153 30.926 29.762 0.018 0.000 1.436 13 H HN 0.215 nan 8.280 nan 0.000 0.480 14 L N 5.577 126.861 121.223 0.103 0.000 2.331 14 L HA 0.452 4.990 4.340 0.330 0.000 0.275 14 L C -1.999 174.915 176.870 0.074 0.000 1.022 14 L CA -2.114 52.772 54.840 0.076 0.000 0.812 14 L CB 1.681 43.770 42.059 0.051 0.000 1.257 14 L HN 0.511 nan 8.230 nan 0.000 0.435 15 P HA 0.153 nan 4.420 nan 0.000 0.274 15 P C -1.287 176.037 177.300 0.039 0.000 1.246 15 P CA -0.628 62.499 63.100 0.046 0.000 0.795 15 P CB 0.746 32.467 31.700 0.035 0.000 1.006 16 K N 0.277 120.697 120.400 0.033 0.000 2.120 16 K HA 0.173 4.691 4.320 0.330 0.000 0.245 16 K C -0.110 176.503 176.600 0.023 0.000 1.024 16 K CA -0.491 55.813 56.287 0.029 0.000 0.906 16 K CB 0.281 32.796 32.500 0.025 0.000 1.051 16 K HN 0.441 nan 8.250 nan 0.000 0.491 17 E N -2.144 118.067 120.200 0.019 0.000 3.687 17 E HA -0.156 4.392 4.350 0.330 0.000 0.319 17 E C -0.610 175.996 176.600 0.011 0.000 0.821 17 E CA 0.684 57.092 56.400 0.012 0.000 1.195 17 E CB -1.831 27.875 29.700 0.010 0.000 1.605 17 E HN 0.528 nan 8.360 nan 0.000 0.419 18 V N -0.996 118.928 119.914 0.017 0.000 2.483 18 V HA 0.772 5.090 4.120 0.330 0.000 0.295 18 V C 0.784 176.882 176.094 0.007 0.000 1.035 18 V CA -0.237 62.072 62.300 0.015 0.000 0.896 18 V CB 1.924 33.764 31.823 0.028 0.000 0.986 18 V HN 0.248 nan 8.190 nan 0.000 0.447 19 S N 2.797 118.491 115.700 -0.009 0.000 2.661 19 S HA 0.231 4.899 4.470 0.330 0.000 0.265 19 S C 0.989 175.562 174.600 -0.045 0.000 1.225 19 S CA 0.321 58.501 58.200 -0.033 0.000 0.986 19 S CB 1.124 64.297 63.200 -0.046 0.000 1.008 19 S HN 0.925 nan 8.310 nan 0.000 0.565 20 Q N 0.496 120.228 119.800 -0.113 0.000 2.050 20 Q HA -0.198 4.340 4.340 0.330 0.000 0.202 20 Q C 1.494 177.429 176.000 -0.108 0.000 0.980 20 Q CA 1.889 57.575 55.803 -0.196 0.000 0.840 20 Q CB -0.364 28.108 28.738 -0.443 0.000 0.898 20 Q HN 0.769 nan 8.270 nan 0.000 0.424 21 N N 0.971 119.610 118.700 -0.101 0.000 2.166 21 N HA -0.140 4.798 4.740 0.330 0.000 0.186 21 N C 1.142 176.634 175.510 -0.030 0.000 1.019 21 N CA 1.470 54.479 53.050 -0.068 0.000 0.856 21 N CB -0.267 38.176 38.487 -0.073 0.000 0.993 21 N HN 0.315 nan 8.380 nan 0.000 0.426 22 D N 0.437 120.825 120.400 -0.019 0.000 2.117 22 D HA -0.052 4.786 4.640 0.330 0.000 0.197 22 D C 2.039 178.354 176.300 0.025 0.000 0.987 22 D CA 0.562 54.563 54.000 0.002 0.000 0.829 22 D CB -0.169 40.633 40.800 0.004 0.000 0.961 22 D HN 0.309 nan 8.370 nan 0.000 0.460 23 I N 1.097 121.692 120.570 0.041 0.000 2.179 23 I HA -0.241 4.127 4.170 0.330 0.000 0.242 23 I C 2.312 178.478 176.117 0.082 0.000 1.088 23 I CA 0.612 61.958 61.300 0.077 0.000 1.357 23 I CB -0.175 37.907 38.000 0.135 0.000 1.051 23 I HN -0.033 nan 8.210 nan 0.000 0.409 24 I N 1.166 121.782 120.570 0.077 0.000 2.163 24 I HA -0.297 4.071 4.170 0.330 0.000 0.243 24 I C 2.455 178.602 176.117 0.051 0.000 1.085 24 I CA 1.846 63.185 61.300 0.066 0.000 1.347 24 I CB -1.258 36.753 38.000 0.019 0.000 1.044 24 I HN 0.304 nan 8.210 nan 0.000 0.408 25 K N 0.823 121.241 120.400 0.029 0.000 2.057 25 K HA -0.086 4.432 4.320 0.330 0.000 0.206 25 K C 2.259 178.890 176.600 0.052 0.000 1.050 25 K CA 1.468 57.774 56.287 0.032 0.000 0.935 25 K CB -0.230 32.277 32.500 0.011 0.000 0.715 25 K HN 0.295 nan 8.250 nan 0.000 0.439 26 A N 1.629 124.480 122.820 0.051 0.000 1.877 26 A HA -0.136 4.382 4.320 0.330 0.000 0.216 26 A C 2.125 179.752 177.584 0.071 0.000 1.186 26 A CA 1.343 53.414 52.037 0.058 0.000 0.620 26 A CB -0.657 18.375 19.000 0.055 0.000 0.822 26 A HN 0.162 nan 8.150 nan 0.000 0.443 27 L N -1.139 120.131 121.223 0.079 0.000 2.217 27 L HA -0.067 4.471 4.340 0.330 0.000 0.211 27 L C 2.895 179.819 176.870 0.090 0.000 1.107 27 L CA 0.784 55.675 54.840 0.086 0.000 0.783 27 L CB -0.434 41.682 42.059 0.095 0.000 0.919 27 L HN 0.426 nan 8.230 nan 0.000 0.442 28 A N -0.839 122.053 122.820 0.121 0.000 2.016 28 A HA -0.142 4.376 4.320 0.330 0.000 0.217 28 A C 2.494 180.139 177.584 0.101 0.000 1.162 28 A CA 1.339 53.481 52.037 0.174 0.000 0.662 28 A CB -0.390 18.766 19.000 0.259 0.000 0.812 28 A HN 0.315 nan 8.150 nan 0.000 0.450 29 S N 0.689 116.438 115.700 0.082 0.000 2.378 29 S HA -0.148 4.520 4.470 0.330 0.000 0.229 29 S C -0.200 174.443 174.600 0.072 0.000 1.052 29 S CA 2.197 60.440 58.200 0.071 0.000 1.084 29 S CB -0.937 62.304 63.200 0.069 0.000 0.950 29 S HN 0.441 nan 8.310 nan 0.000 0.440 30 P HA 0.011 nan 4.420 nan 0.000 0.217 30 P C 1.453 178.792 177.300 0.065 0.000 1.151 30 P CA 0.875 64.077 63.100 0.170 0.000 0.828 30 P CB -0.150 31.716 31.700 0.277 0.000 0.788 31 L N -1.355 119.793 121.223 -0.124 0.000 2.046 31 L HA -0.150 4.388 4.340 0.330 0.000 0.208 31 L C 2.424 179.247 176.870 -0.078 0.000 1.077 31 L CA 1.477 56.191 54.840 -0.210 0.000 0.747 31 L CB -0.878 41.017 42.059 -0.274 0.000 0.896 31 L HN -0.057 nan 8.230 nan 0.000 0.432 32 I N 0.105 120.664 120.570 -0.018 0.000 2.202 32 I HA -0.260 4.108 4.170 0.330 0.000 0.242 32 I C 2.143 178.279 176.117 0.031 0.000 1.091 32 I CA 1.100 62.410 61.300 0.017 0.000 1.368 32 I CB -0.398 37.635 38.000 0.056 0.000 1.058 32 I HN 0.327 nan 8.210 nan 0.000 0.410 33 N N 0.638 119.369 118.700 0.051 0.000 2.289 33 N HA -0.165 4.774 4.740 0.330 0.000 0.184 33 N C 1.141 176.690 175.510 0.065 0.000 1.016 33 N CA 1.188 54.272 53.050 0.056 0.000 0.872 33 N CB -0.357 38.167 38.487 0.063 0.000 0.973 33 N HN 0.324 nan 8.380 nan 0.000 0.433 34 D N -0.619 119.838 120.400 0.095 0.000 2.349 34 D HA 0.144 4.982 4.640 0.330 0.000 0.215 34 D C 0.903 177.228 176.300 0.042 0.000 1.016 34 D CA 0.306 54.372 54.000 0.109 0.000 0.870 34 D CB -0.072 40.868 40.800 0.234 0.000 0.917 34 D HN 0.281 nan 8.370 nan 0.000 0.524 35 G N 1.229 110.039 108.800 0.017 0.000 2.198 35 G HA2 -0.287 3.871 3.960 0.330 0.000 0.257 35 G HA3 -0.287 3.871 3.960 0.330 0.000 0.257 35 G C 1.001 175.881 174.900 -0.033 0.000 1.042 35 G CA 0.578 45.675 45.100 -0.005 0.000 0.791 35 G HN 0.151 nan 8.290 nan 0.000 0.502 36 M N -0.856 118.707 119.600 -0.061 0.000 2.514 36 M HA 0.291 4.969 4.480 0.330 0.000 0.258 36 M C 1.289 177.498 176.300 -0.152 0.000 1.119 36 M CA 1.256 56.500 55.300 -0.094 0.000 1.111 36 M CB -0.809 31.732 32.600 -0.097 0.000 1.390 36 M HN 0.830 nan 8.290 nan 0.000 0.475 37 V N -2.308 117.495 119.914 -0.185 0.000 3.167 37 V HA 0.759 5.077 4.120 0.330 0.000 0.310 37 V C 0.167 176.236 176.094 -0.042 0.000 1.207 37 V CA -1.692 60.461 62.300 -0.246 0.000 1.059 37 V CB 1.404 32.770 31.823 -0.761 0.000 1.079 37 V HN 0.014 nan 8.190 nan 0.000 0.446 38 V N -0.048 119.920 119.914 0.089 0.000 3.051 38 V HA 0.364 4.682 4.120 0.330 0.000 0.306 38 V C 1.864 178.055 176.094 0.162 0.000 1.083 38 V CA 0.719 63.114 62.300 0.158 0.000 1.104 38 V CB 0.698 32.677 31.823 0.261 0.000 1.027 38 V HN 1.705 nan 8.190 nan 0.000 0.483 39 S N 0.879 116.653 115.700 0.124 0.000 2.419 39 S HA -0.193 4.475 4.470 0.330 0.000 0.235 39 S C 0.948 175.612 174.600 0.105 0.000 1.019 39 S CA 1.183 59.442 58.200 0.098 0.000 0.982 39 S CB -0.721 62.520 63.200 0.069 0.000 0.789 39 S HN 1.094 nan 8.310 nan 0.000 0.490 40 D N -0.360 120.116 120.400 0.127 0.000 2.643 40 D HA 0.127 4.965 4.640 0.330 0.000 0.244 40 D C 0.766 177.094 176.300 0.046 0.000 1.257 40 D CA -0.767 53.255 54.000 0.036 0.000 0.831 40 D CB -0.855 39.919 40.800 -0.044 0.000 1.043 40 D HN 0.323 nan 8.370 nan 0.000 0.488 41 F N 2.186 122.159 119.950 0.039 0.000 2.202 41 F HA -0.110 4.636 4.527 0.365 0.000 0.301 41 F C 2.151 177.940 175.800 -0.019 0.000 1.082 41 F CA 1.434 59.477 58.000 0.072 0.000 1.313 41 F CB -0.123 38.924 39.000 0.078 0.000 1.024 41 F HN 0.138 nan 8.300 nan 0.000 0.495 42 A N 0.102 122.888 122.820 -0.056 0.000 1.902 42 A HA -0.200 4.318 4.320 0.330 0.000 0.217 42 A C 2.042 179.470 177.584 -0.260 0.000 1.181 42 A CA 1.942 53.882 52.037 -0.162 0.000 0.623 42 A CB -0.978 17.992 19.000 -0.049 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 D N -0.698 119.509 120.400 -0.321 0.000 2.144 43 D HA -0.144 4.694 4.640 0.330 0.000 0.199 43 D C 1.683 177.715 176.300 -0.447 0.000 0.984 43 D CA 1.377 55.145 54.000 -0.386 0.000 0.834 43 D CB -0.526 39.991 40.800 -0.471 0.000 0.955 43 D HN 0.598 nan 8.370 nan 0.000 0.465 44 H N 0.285 119.145 119.070 -0.350 0.000 2.389 44 H HA -0.000 4.751 4.556 0.326 0.000 0.299 44 H C 2.477 177.594 175.328 -0.353 0.000 1.081 44 H CA 0.432 56.227 56.048 -0.422 0.000 1.345 44 H CB -0.334 28.962 29.762 -0.777 0.000 1.393 44 H HN 0.024 nan 8.280 nan 0.000 0.520 45 V N 1.421 121.112 119.914 -0.373 0.000 2.343 45 V HA -0.209 4.109 4.120 0.330 0.000 0.247 45 V C 2.708 178.701 176.094 -0.167 0.000 1.051 45 V CA 1.405 63.508 62.300 -0.328 0.000 1.036 45 V CB -0.524 31.037 31.823 -0.438 0.000 0.654 45 V HN 0.265 nan 8.190 nan 0.000 0.451 46 I N -0.144 120.325 120.570 -0.169 0.000 2.286 46 I HA -0.246 4.122 4.170 0.330 0.000 0.248 46 I C 2.522 178.582 176.117 -0.094 0.000 1.115 46 I CA 1.807 63.035 61.300 -0.120 0.000 1.392 46 I CB -0.532 37.388 38.000 -0.132 0.000 1.065 46 I HN 0.325 nan 8.210 nan 0.000 0.418 47 T N 0.255 114.751 114.554 -0.096 0.000 2.777 47 T HA -0.166 4.382 4.350 0.330 0.000 0.266 47 T C 2.116 176.817 174.700 0.002 0.000 1.040 47 T CA 0.992 63.064 62.100 -0.047 0.000 1.141 47 T CB -0.213 68.641 68.868 -0.023 0.000 0.868 47 T HN 0.225 nan 8.240 nan 0.000 0.444 48 R N 1.285 121.793 120.500 0.013 0.000 2.096 48 R HA -0.088 4.450 4.340 0.330 0.000 0.235 48 R C 2.166 178.518 176.300 0.086 0.000 1.127 48 R CA 1.635 57.787 56.100 0.086 0.000 0.968 48 R CB -0.452 29.845 30.300 -0.005 0.000 0.861 48 R HN 0.311 nan 8.270 nan 0.000 0.440 49 E N 0.815 121.027 120.200 0.019 0.000 2.153 49 E HA -0.161 4.387 4.350 0.330 0.000 0.194 49 E C 1.966 178.561 176.600 -0.008 0.000 0.988 49 E CA 1.462 57.881 56.400 0.031 0.000 0.811 49 E CB -0.017 29.692 29.700 0.015 0.000 0.746 49 E HN 0.454 nan 8.360 nan 0.000 0.466 50 Q N -0.418 119.355 119.800 -0.045 0.000 2.079 50 Q HA -0.082 4.456 4.340 0.330 0.000 0.200 50 Q C 1.724 177.640 176.000 -0.140 0.000 0.974 50 Q CA 1.671 57.423 55.803 -0.084 0.000 0.840 50 Q CB -0.133 28.556 28.738 -0.082 0.000 0.898 50 Q HN 0.463 nan 8.270 nan 0.000 0.430 51 N N -1.022 117.558 118.700 -0.200 0.000 2.409 51 N HA 0.035 4.973 4.740 0.330 0.000 0.174 51 N C -0.474 174.506 175.510 -0.884 0.000 1.037 51 N CA 0.173 52.900 53.050 -0.537 0.000 0.898 51 N CB 0.482 38.587 38.487 -0.637 0.000 1.010 51 N HN 0.016 nan 8.380 nan 0.000 0.445 52 F N 1.590 121.533 119.950 -0.012 0.000 2.809 52 F HA 0.370 5.095 4.527 0.330 0.000 0.369 52 F C -2.418 173.388 175.800 0.010 0.000 1.225 52 F CA -2.458 55.540 58.000 -0.003 0.000 1.201 52 F CB 1.108 40.097 39.000 -0.018 0.000 1.527 52 F HN -0.222 nan 8.300 nan 0.000 0.565 53 P HA 0.033 nan 4.420 nan 0.000 0.268 53 P C 0.540 177.947 177.300 0.177 0.000 1.208 53 P CA 0.166 63.348 63.100 0.137 0.000 0.777 53 P CB 1.245 33.005 31.700 0.099 0.000 0.875 54 T N -2.320 112.363 114.554 0.215 0.000 3.200 54 T HA 0.317 4.865 4.350 0.330 0.000 0.284 54 T C 0.834 175.621 174.700 0.146 0.000 1.009 54 T CA -0.471 61.746 62.100 0.195 0.000 0.907 54 T CB -0.544 68.455 68.868 0.219 0.000 1.120 54 T HN 0.458 nan 8.240 nan 0.000 0.534 55 G N 1.568 110.473 108.800 0.174 0.000 2.406 55 G HA2 0.538 4.696 3.960 0.330 0.000 0.251 55 G HA3 0.538 4.696 3.960 0.330 0.000 0.251 55 G C -0.957 173.988 174.900 0.075 0.000 1.271 55 G CA -0.409 44.761 45.100 0.116 0.000 0.859 55 G HN 0.387 nan 8.290 nan 0.000 0.540 56 L N 4.636 125.881 121.223 0.037 0.000 2.377 56 L HA 0.363 4.901 4.340 0.330 0.000 0.270 56 L C -2.017 174.871 176.870 0.031 0.000 0.991 56 L CA -1.822 53.041 54.840 0.038 0.000 0.851 56 L CB 2.395 44.475 42.059 0.034 0.000 1.218 56 L HN 0.356 nan 8.230 nan 0.000 0.420 57 P HA 0.148 nan 4.420 nan 0.000 0.260 57 P C -0.476 176.838 177.300 0.023 0.000 1.651 57 P CA 0.164 63.282 63.100 0.031 0.000 1.139 57 P CB 1.470 33.190 31.700 0.033 0.000 1.756 58 V N 3.500 123.427 119.914 0.022 0.000 3.158 58 V HA 0.501 4.820 4.120 0.330 0.000 0.315 58 V C -0.897 175.208 176.094 0.019 0.000 1.148 58 V CA -0.907 61.404 62.300 0.018 0.000 1.042 58 V CB 2.657 34.491 31.823 0.018 0.000 1.101 58 V HN 0.253 nan 8.190 nan 0.000 0.448 59 E N 3.577 123.786 120.200 0.016 0.000 2.202 59 E HA 0.503 5.051 4.350 0.330 0.000 0.272 59 E C -2.182 174.430 176.600 0.020 0.000 0.951 59 E CA -2.056 54.354 56.400 0.016 0.000 0.813 59 E CB 0.875 30.582 29.700 0.012 0.000 1.151 59 E HN 0.457 nan 8.360 nan 0.000 0.398 60 P HA -0.052 nan 4.420 nan 0.000 0.222 60 P C 0.058 177.368 177.300 0.017 0.000 1.153 60 P CA 0.697 63.808 63.100 0.018 0.000 0.798 60 P CB 0.320 32.031 31.700 0.018 0.000 0.796 61 V N -4.159 115.767 119.914 0.021 0.000 2.962 61 V HA 0.865 5.183 4.120 0.330 0.000 0.313 61 V C 0.188 176.292 176.094 0.016 0.000 1.099 61 V CA -0.988 61.321 62.300 0.015 0.000 0.971 61 V CB 1.117 32.943 31.823 0.006 0.000 1.028 61 V HN 0.058 nan 8.190 nan 0.000 0.430 62 G N 0.913 109.719 108.800 0.010 0.000 2.441 62 G HA2 0.515 4.673 3.960 0.330 0.000 0.243 62 G HA3 0.515 4.673 3.960 0.330 0.000 0.243 62 G C -0.653 174.233 174.900 -0.024 0.000 1.281 62 G CA -0.129 44.974 45.100 0.005 0.000 0.854 62 G HN 1.104 nan 8.290 nan 0.000 0.560 63 V N 0.656 120.551 119.914 -0.031 0.000 3.007 63 V HA 0.813 5.131 4.120 0.330 0.000 0.311 63 V C 0.132 176.145 176.094 -0.135 0.000 1.120 63 V CA -0.552 61.715 62.300 -0.055 0.000 0.980 63 V CB 1.928 33.806 31.823 0.090 0.000 1.033 63 V HN 1.234 nan 8.190 nan 0.000 0.429 64 A N 3.489 126.154 122.820 -0.258 0.000 2.413 64 A HA 0.944 5.462 4.320 0.330 0.000 0.307 64 A C -0.902 176.642 177.584 -0.066 0.000 1.087 64 A CA -0.507 51.319 52.037 -0.351 0.000 0.750 64 A CB 1.348 19.637 19.000 -1.184 0.000 1.296 64 A HN 0.762 nan 8.150 nan 0.000 0.423 65 I N 2.580 123.184 120.570 0.057 0.000 2.925 65 I HA 0.238 4.606 4.170 0.330 0.000 0.296 65 I C -2.475 173.818 176.117 0.295 0.000 1.413 65 I CA -1.587 59.821 61.300 0.181 0.000 0.932 65 I CB 1.416 39.506 38.000 0.150 0.000 1.873 65 I HN 0.378 nan 8.210 nan 0.000 0.619 66 P HA 0.165 nan 4.420 nan 0.000 0.276 66 P C -0.917 176.584 177.300 0.336 0.000 1.230 66 P CA 0.751 64.007 63.100 0.261 0.000 0.776 66 P CB 0.825 32.650 31.700 0.208 0.000 0.888 67 H N -0.519 118.595 119.070 0.073 0.000 2.987 67 H HA 0.554 5.306 4.556 0.328 0.000 0.316 67 H C -1.628 173.713 175.328 0.021 0.000 1.380 67 H CA -0.624 55.474 56.048 0.083 0.000 1.160 67 H CB 0.915 30.740 29.762 0.105 0.000 1.865 67 H HN 0.399 nan 8.280 nan 0.000 0.521 68 T N -0.867 113.719 114.554 0.052 0.000 2.604 68 T HA 0.250 4.798 4.350 0.330 0.000 0.267 68 T C -0.932 173.798 174.700 0.050 0.000 0.923 68 T CA -0.343 61.753 62.100 -0.006 0.000 1.077 68 T CB 1.802 70.674 68.868 0.007 0.000 1.392 68 T HN 0.666 nan 8.240 nan 0.000 0.531 69 D N -1.144 119.324 120.400 0.112 0.000 2.362 69 D HA 0.214 5.052 4.640 0.330 0.000 0.242 69 D C 0.970 177.218 176.300 -0.086 0.000 1.132 69 D CA 0.419 54.383 54.000 -0.059 0.000 0.907 69 D CB 0.597 41.366 40.800 -0.052 0.000 1.195 69 D HN 0.595 nan 8.370 nan 0.000 0.429 70 H N 1.088 120.173 119.070 0.025 0.000 2.456 70 H HA -0.089 4.663 4.556 0.327 0.000 0.296 70 H C 1.641 176.926 175.328 -0.071 0.000 1.079 70 H CA 1.591 57.646 56.048 0.012 0.000 1.322 70 H CB -0.114 29.645 29.762 -0.005 0.000 1.388 70 H HN 0.449 nan 8.280 nan 0.000 0.538 71 K N 0.426 120.746 120.400 -0.133 0.000 2.360 71 K HA -0.170 4.348 4.320 0.330 0.000 0.201 71 K C 0.549 176.970 176.600 -0.298 0.000 1.046 71 K CA 1.440 57.558 56.287 -0.281 0.000 0.945 71 K CB -0.148 32.072 32.500 -0.466 0.000 0.750 71 K HN 0.329 nan 8.250 nan 0.000 0.464 72 Y N 1.154 121.487 120.300 0.056 0.000 2.466 72 Y HA 0.198 4.941 4.550 0.323 0.000 0.272 72 Y C 0.430 176.380 175.900 0.084 0.000 1.169 72 Y CA -0.643 57.518 58.100 0.101 0.000 1.285 72 Y CB 0.464 39.044 38.460 0.200 0.000 1.078 72 Y HN -0.189 nan 8.280 nan 0.000 0.523 73 V N 0.887 120.881 119.914 0.134 0.000 2.483 73 V HA 0.333 4.652 4.120 0.330 0.000 0.295 73 V C 0.672 176.774 176.094 0.013 0.000 1.035 73 V CA -0.783 61.522 62.300 0.008 0.000 0.896 73 V CB 2.135 33.979 31.823 0.034 0.000 0.986 73 V HN 0.180 nan 8.190 nan 0.000 0.447 74 R N 1.205 121.693 120.500 -0.020 0.000 2.164 74 R HA 0.261 4.799 4.340 0.330 0.000 0.198 74 R C -0.173 176.134 176.300 0.013 0.000 1.028 74 R CA 0.117 56.217 56.100 0.000 0.000 1.083 74 R CB 0.404 30.699 30.300 -0.008 0.000 1.026 74 R HN 0.576 nan 8.270 nan 0.000 0.514 75 Q N 0.871 120.676 119.800 0.007 0.000 2.347 75 Q HA 0.285 4.823 4.340 0.330 0.000 0.271 75 Q C -1.256 174.815 176.000 0.119 0.000 1.064 75 Q CA -0.422 55.424 55.803 0.073 0.000 0.800 75 Q CB 2.103 30.834 28.738 -0.011 0.000 1.304 75 Q HN 0.176 nan 8.270 nan 0.000 0.438 76 N N 0.619 119.434 118.700 0.192 0.000 2.468 76 N HA 0.410 5.348 4.740 0.330 0.000 0.265 76 N C -0.646 174.982 175.510 0.197 0.000 1.199 76 N CA 0.150 53.282 53.050 0.136 0.000 0.928 76 N CB 0.604 39.130 38.487 0.066 0.000 1.059 76 N HN 0.591 nan 8.380 nan 0.000 0.467 77 A N 2.497 125.390 122.820 0.122 0.000 2.599 77 A HA 0.705 5.223 4.320 0.330 0.000 0.290 77 A C -1.491 176.165 177.584 0.120 0.000 1.101 77 A CA -0.622 51.520 52.037 0.175 0.000 0.674 77 A CB 1.353 20.431 19.000 0.131 0.000 1.277 77 A HN 0.614 nan 8.150 nan 0.000 0.419 78 I N 0.169 120.868 120.570 0.215 0.000 2.656 78 I HA 0.683 5.051 4.170 0.330 0.000 0.292 78 I C -0.942 175.362 176.117 0.311 0.000 1.144 78 I CA -0.282 61.139 61.300 0.202 0.000 1.038 78 I CB 2.106 40.177 38.000 0.119 0.000 1.244 78 I HN 0.641 nan 8.210 nan 0.000 0.420 79 S N 5.847 121.684 115.700 0.228 0.000 2.519 79 S HA 0.711 5.379 4.470 0.330 0.000 0.309 79 S C -1.164 173.583 174.600 0.246 0.000 1.100 79 S CA -0.446 57.889 58.200 0.226 0.000 1.059 79 S CB 1.417 64.651 63.200 0.057 0.000 1.008 79 S HN 0.404 nan 8.310 nan 0.000 0.478 80 V N 3.749 123.834 119.914 0.284 0.000 2.513 80 V HA 0.859 5.177 4.120 0.330 0.000 0.299 80 V C 0.732 176.832 176.094 0.010 0.000 1.035 80 V CA -0.458 61.911 62.300 0.115 0.000 0.889 80 V CB 1.643 33.586 31.823 0.200 0.000 0.988 80 V HN 0.978 nan 8.190 nan 0.000 0.440 81 G N 4.162 112.887 108.800 -0.126 0.000 2.662 81 G HA2 0.691 4.849 3.960 0.330 0.000 0.302 81 G HA3 0.691 4.849 3.960 0.330 0.000 0.302 81 G C -1.312 173.459 174.900 -0.214 0.000 1.389 81 G CA -0.466 44.561 45.100 -0.122 0.000 0.998 81 G HN 0.403 nan 8.290 nan 0.000 0.502 82 I N 2.771 123.185 120.570 -0.259 0.000 2.362 82 I HA 0.327 4.695 4.170 0.330 0.000 0.289 82 I C 0.156 176.203 176.117 -0.118 0.000 0.994 82 I CA -0.623 60.517 61.300 -0.267 0.000 1.158 82 I CB 1.344 39.047 38.000 -0.494 0.000 1.315 82 I HN 0.260 nan 8.210 nan 0.000 0.451 83 L N 4.750 125.938 121.223 -0.057 0.000 2.350 83 L HA 0.434 4.972 4.340 0.330 0.000 0.275 83 L C 1.527 178.418 176.870 0.035 0.000 1.099 83 L CA -0.389 54.455 54.840 0.007 0.000 0.808 83 L CB 1.179 43.250 42.059 0.020 0.000 1.149 83 L HN 0.703 nan 8.230 nan 0.000 0.442 84 A N 2.769 125.621 122.820 0.053 0.000 1.898 84 A HA -0.024 4.494 4.320 0.330 0.000 0.216 84 A C 0.763 178.371 177.584 0.040 0.000 1.181 84 A CA 1.149 53.220 52.037 0.056 0.000 0.620 84 A CB -0.050 18.981 19.000 0.051 0.000 0.819 84 A HN 0.830 nan 8.150 nan 0.000 0.442 85 E N -0.696 119.526 120.200 0.037 0.000 2.343 85 E HA 0.364 4.912 4.350 0.330 0.000 0.270 85 E C -2.869 173.755 176.600 0.040 0.000 0.895 85 E CA -2.598 53.822 56.400 0.033 0.000 0.767 85 E CB 2.101 31.818 29.700 0.029 0.000 1.248 85 E HN 0.136 nan 8.360 nan 0.000 0.440 86 P HA 0.024 nan 4.420 nan 0.000 0.266 86 P C -0.654 176.690 177.300 0.074 0.000 1.195 86 P CA -0.012 63.121 63.100 0.055 0.000 0.768 86 P CB 0.746 32.474 31.700 0.047 0.000 0.838 87 V N 3.287 123.274 119.914 0.122 0.000 2.656 87 V HA 0.241 4.559 4.120 0.330 0.000 0.307 87 V C 0.262 176.481 176.094 0.209 0.000 1.051 87 V CA -0.889 61.493 62.300 0.136 0.000 0.893 87 V CB 1.722 33.645 31.823 0.167 0.000 0.999 87 V HN 0.496 nan 8.190 nan 0.000 0.426 88 N N 3.225 121.987 118.700 0.104 0.000 2.497 88 N HA 0.440 5.378 4.740 0.330 0.000 0.268 88 N C -0.952 174.593 175.510 0.060 0.000 1.171 88 N CA 0.354 53.470 53.050 0.109 0.000 0.948 88 N CB 0.700 39.206 38.487 0.031 0.000 1.069 88 N HN 0.493 nan 8.380 nan 0.000 0.460 89 F N 0.211 120.167 119.950 0.011 0.000 2.561 89 F HA 0.285 5.010 4.527 0.329 0.000 0.321 89 F C 0.954 176.762 175.800 0.014 0.000 1.065 89 F CA -0.916 57.093 58.000 0.014 0.000 0.934 89 F CB 1.718 40.733 39.000 0.026 0.000 1.215 89 F HN 0.248 nan 8.300 nan 0.000 0.471 90 E N 0.558 120.848 120.200 0.150 0.000 2.373 90 E HA 0.070 4.618 4.350 0.330 0.000 0.263 90 E C -1.228 175.448 176.600 0.126 0.000 1.073 90 E CA -0.549 55.908 56.400 0.094 0.000 0.894 90 E CB 0.719 30.444 29.700 0.041 0.000 1.008 90 E HN 0.381 nan 8.360 nan 0.000 0.420 91 D N 1.723 122.175 120.400 0.087 0.000 2.348 91 D HA -0.010 4.828 4.640 0.330 0.000 0.253 91 D C 0.971 177.320 176.300 0.082 0.000 1.161 91 D CA -0.039 54.011 54.000 0.083 0.000 0.876 91 D CB 0.809 41.645 40.800 0.060 0.000 1.160 91 D HN 0.434 nan 8.370 nan 0.000 0.459 92 M N 2.320 121.978 119.600 0.095 0.000 2.358 92 M HA 0.091 4.769 4.480 0.330 0.000 0.264 92 M C 1.629 177.981 176.300 0.086 0.000 1.064 92 M CA 1.468 56.830 55.300 0.105 0.000 1.093 92 M CB -0.277 32.392 32.600 0.115 0.000 1.401 92 M HN 0.281 nan 8.290 nan 0.000 0.440 93 G N 0.375 109.215 108.800 0.068 0.000 2.524 93 G HA2 0.231 4.389 3.960 0.330 0.000 0.215 93 G HA3 0.231 4.389 3.960 0.330 0.000 0.215 93 G C 1.332 176.262 174.900 0.049 0.000 1.239 93 G CA 1.204 46.337 45.100 0.055 0.000 0.798 93 G HN 0.718 nan 8.290 nan 0.000 0.557 94 G N -1.700 107.125 108.800 0.041 0.000 3.859 94 G HA2 -0.042 4.116 3.960 0.330 0.000 0.220 94 G HA3 -0.042 4.116 3.960 0.330 0.000 0.220 94 G C 0.077 174.992 174.900 0.024 0.000 0.892 94 G CA 0.072 45.191 45.100 0.030 0.000 0.858 94 G HN 0.278 nan 8.290 nan 0.000 0.625 95 E N 1.409 121.625 120.200 0.027 0.000 2.565 95 E HA 0.049 4.597 4.350 0.330 0.000 0.268 95 E C -0.961 175.651 176.600 0.019 0.000 1.000 95 E CA -0.344 56.070 56.400 0.022 0.000 0.964 95 E CB 1.246 30.962 29.700 0.026 0.000 0.955 95 E HN 0.284 nan 8.360 nan 0.000 0.459 96 P HA -0.042 nan 4.420 nan 0.000 0.222 96 P C -0.217 177.090 177.300 0.012 0.000 1.153 96 P CA 0.680 63.786 63.100 0.010 0.000 0.798 96 P CB 0.489 32.193 31.700 0.006 0.000 0.796 97 D N 2.459 122.869 120.400 0.017 0.000 2.304 97 D HA 0.185 5.023 4.640 0.330 0.000 0.250 97 D C -1.837 174.481 176.300 0.030 0.000 1.107 97 D CA -1.223 52.789 54.000 0.020 0.000 0.885 97 D CB 0.739 41.552 40.800 0.020 0.000 1.192 97 D HN 0.235 nan 8.370 nan 0.000 0.436 98 P HA 0.078 nan 4.420 nan 0.000 0.274 98 P C -0.448 176.890 177.300 0.064 0.000 1.231 98 P CA -0.420 62.709 63.100 0.047 0.000 0.790 98 P CB 0.980 32.700 31.700 0.034 0.000 0.951 99 V N 4.584 124.556 119.914 0.098 0.000 2.364 99 V HA 0.213 4.531 4.120 0.330 0.000 0.272 99 V C -1.866 174.299 176.094 0.118 0.000 1.036 99 V CA -1.808 60.551 62.300 0.097 0.000 0.880 99 V CB 1.006 32.889 31.823 0.100 0.000 0.991 99 V HN 0.554 nan 8.190 nan 0.000 0.460 100 P HA 0.167 nan 4.420 nan 0.000 0.273 100 P C -0.456 176.887 177.300 0.071 0.000 1.319 100 P CA 0.124 63.273 63.100 0.082 0.000 0.885 100 P CB 0.953 32.685 31.700 0.053 0.000 1.015 101 V N 5.934 125.909 119.914 0.101 0.000 2.567 101 V HA 0.310 4.628 4.120 0.330 0.000 0.289 101 V C 1.607 177.706 176.094 0.010 0.000 1.049 101 V CA -0.132 62.178 62.300 0.015 0.000 0.969 101 V CB 1.596 33.354 31.823 -0.109 0.000 0.995 101 V HN 0.484 nan 8.190 nan 0.000 0.471 102 R N 1.975 122.453 120.500 -0.037 0.000 2.513 102 R HA 0.378 4.916 4.340 0.330 0.000 0.245 102 R C -0.800 175.442 176.300 -0.096 0.000 0.908 102 R CA 0.125 56.203 56.100 -0.037 0.000 1.023 102 R CB 1.402 31.690 30.300 -0.020 0.000 1.338 102 R HN 0.528 nan 8.270 nan 0.000 0.575 103 V N 1.566 121.390 119.914 -0.150 0.000 2.577 103 V HA 0.402 4.720 4.120 0.330 0.000 0.303 103 V C -0.706 175.177 176.094 -0.351 0.000 1.042 103 V CA -0.858 61.282 62.300 -0.266 0.000 0.872 103 V CB 2.414 34.081 31.823 -0.260 0.000 0.998 103 V HN -0.232 nan 8.190 nan 0.000 0.423 104 V N 4.881 124.546 119.914 -0.415 0.000 2.487 104 V HA 0.533 4.851 4.120 0.330 0.000 0.298 104 V C -1.031 174.840 176.094 -0.372 0.000 1.028 104 V CA -0.432 61.669 62.300 -0.331 0.000 0.860 104 V CB 1.748 33.464 31.823 -0.179 0.000 0.991 104 V HN 0.709 nan 8.190 nan 0.000 0.427 105 F N 4.554 124.508 119.950 0.006 0.000 2.307 105 F HA 0.509 5.221 4.527 0.309 0.000 0.369 105 F C 0.315 176.163 175.800 0.080 0.000 1.076 105 F CA -0.429 57.607 58.000 0.061 0.000 1.149 105 F CB 1.374 40.413 39.000 0.064 0.000 1.410 105 F HN 0.410 nan 8.300 nan 0.000 0.481 106 M N 4.328 124.072 119.600 0.240 0.000 2.188 106 M HA 0.405 5.083 4.480 0.330 0.000 0.354 106 M C -1.608 174.838 176.300 0.244 0.000 1.342 106 M CA -0.334 55.108 55.300 0.236 0.000 1.117 106 M CB 0.401 33.130 32.600 0.214 0.000 1.670 106 M HN 0.325 nan 8.290 nan 0.000 0.466 107 L N 5.308 126.682 121.223 0.252 0.000 2.325 107 L HA 0.723 5.262 4.340 0.330 0.000 0.278 107 L C -0.450 176.581 176.870 0.268 0.000 1.023 107 L CA -0.208 54.746 54.840 0.190 0.000 0.811 107 L CB 1.844 43.939 42.059 0.060 0.000 1.249 107 L HN 0.804 nan 8.230 nan 0.000 0.431 108 A N 4.611 127.525 122.820 0.157 0.000 2.466 108 A HA 0.713 5.231 4.320 0.330 0.000 0.291 108 A C -1.385 176.243 177.584 0.074 0.000 1.234 108 A CA -0.383 51.714 52.037 0.099 0.000 0.752 108 A CB 0.380 19.302 19.000 -0.130 0.000 1.153 108 A HN 0.441 nan 8.150 nan 0.000 0.458 109 L N 2.429 123.720 121.223 0.115 0.000 2.341 109 L HA 0.538 5.076 4.340 0.330 0.000 0.278 109 L C 1.185 178.185 176.870 0.217 0.000 1.005 109 L CA 0.179 55.103 54.840 0.141 0.000 0.818 109 L CB 1.587 43.745 42.059 0.165 0.000 1.259 109 L HN 0.781 nan 8.230 nan 0.000 0.418 110 G N 2.357 111.258 108.800 0.168 0.000 3.141 110 G HA2 0.123 4.281 3.960 0.330 0.000 0.218 110 G HA3 0.123 4.281 3.960 0.330 0.000 0.218 110 G C 0.220 175.195 174.900 0.126 0.000 1.170 110 G CA 0.008 45.203 45.100 0.158 0.000 0.769 110 G HN 0.664 nan 8.290 nan 0.000 0.546 111 E N -0.571 119.698 120.200 0.115 0.000 2.321 111 E HA 0.261 4.809 4.350 0.330 0.000 0.278 111 E C 0.444 176.853 176.600 -0.318 0.000 0.902 111 E CA -0.355 55.952 56.400 -0.154 0.000 0.758 111 E CB 1.161 30.816 29.700 -0.076 0.000 1.213 111 E HN 0.051 nan 8.360 nan 0.000 0.426 112 S N 2.652 117.973 115.700 -0.633 0.000 2.402 112 S HA -0.237 4.431 4.470 0.330 0.000 0.229 112 S C 1.372 175.900 174.600 -0.119 0.000 1.021 112 S CA 1.559 59.514 58.200 -0.409 0.000 0.974 112 S CB -0.713 62.275 63.200 -0.353 0.000 0.800 112 S HN 0.678 nan 8.310 nan 0.000 0.484 113 N N 1.560 120.193 118.700 -0.112 0.000 2.585 113 N HA -0.084 4.854 4.740 0.330 0.000 0.188 113 N C 1.182 176.670 175.510 -0.036 0.000 1.102 113 N CA 1.037 54.051 53.050 -0.061 0.000 0.920 113 N CB -0.358 38.093 38.487 -0.059 0.000 0.963 113 N HN 0.557 nan 8.380 nan 0.000 0.447 114 K N -1.118 119.268 120.400 -0.023 0.000 2.380 114 K HA 0.094 4.612 4.320 0.330 0.000 0.198 114 K C 1.565 178.171 176.600 0.011 0.000 1.070 114 K CA -0.096 56.183 56.287 -0.013 0.000 1.040 114 K CB 0.285 32.774 32.500 -0.018 0.000 0.903 114 K HN 0.117 nan 8.250 nan 0.000 0.549 115 Q N 1.578 121.411 119.800 0.054 0.000 2.014 115 Q HA -0.126 4.412 4.340 0.330 0.000 0.207 115 Q C 1.875 177.886 176.000 0.020 0.000 0.993 115 Q CA 1.673 57.517 55.803 0.070 0.000 0.850 115 Q CB -0.063 28.775 28.738 0.168 0.000 0.916 115 Q HN 0.233 nan 8.270 nan 0.000 0.417 116 L N 0.780 122.015 121.223 0.020 0.000 2.046 116 L HA -0.222 4.316 4.340 0.330 0.000 0.208 116 L C 2.572 179.444 176.870 0.003 0.000 1.077 116 L CA 1.198 56.042 54.840 0.008 0.000 0.747 116 L CB -0.790 41.273 42.059 0.007 0.000 0.896 116 L HN 0.482 nan 8.230 nan 0.000 0.432 117 N N 0.434 119.135 118.700 0.001 0.000 2.058 117 N HA -0.158 4.780 4.740 0.330 0.000 0.191 117 N C 1.788 177.314 175.510 0.026 0.000 1.037 117 N CA 1.675 54.728 53.050 0.005 0.000 0.848 117 N CB 0.005 38.484 38.487 -0.013 0.000 1.021 117 N HN 0.086 nan 8.380 nan 0.000 0.422 118 V N 1.992 121.905 119.914 -0.001 0.000 2.295 118 V HA -0.189 4.129 4.120 0.330 0.000 0.246 118 V C 2.656 178.778 176.094 0.047 0.000 1.049 118 V CA 1.138 63.436 62.300 -0.002 0.000 1.024 118 V CB -0.530 31.259 31.823 -0.058 0.000 0.648 118 V HN 0.282 nan 8.190 nan 0.000 0.447 119 L N 0.363 121.581 121.223 -0.008 0.000 2.042 119 L HA -0.141 4.397 4.340 0.330 0.000 0.210 119 L C 2.642 179.503 176.870 -0.016 0.000 1.076 119 L CA 1.870 56.689 54.840 -0.035 0.000 0.749 119 L CB -1.153 40.874 42.059 -0.052 0.000 0.893 119 L HN 0.493 nan 8.230 nan 0.000 0.432 120 G N -0.969 107.833 108.800 0.003 0.000 2.418 120 G HA2 -0.327 3.831 3.960 0.330 0.000 0.217 120 G HA3 -0.327 3.831 3.960 0.330 0.000 0.217 120 G C 1.260 176.143 174.900 -0.029 0.000 1.158 120 G CA 0.575 45.665 45.100 -0.016 0.000 0.771 120 G HN 0.500 nan 8.290 nan 0.000 0.545 121 W N 1.203 122.412 121.300 -0.153 0.000 2.335 121 W HA -0.129 4.743 4.660 0.353 0.000 0.311 121 W C 2.279 178.647 176.519 -0.252 0.000 1.213 121 W CA 1.429 58.658 57.345 -0.192 0.000 1.274 121 W CB -0.086 29.258 29.460 -0.194 0.000 1.148 121 W HN 0.082 nan 8.180 nan 0.000 0.498 122 I N 0.218 120.782 120.570 -0.011 0.000 2.226 122 I HA -0.301 4.067 4.170 0.330 0.000 0.245 122 I C 2.268 178.151 176.117 -0.390 0.000 1.100 122 I CA 1.648 62.775 61.300 -0.289 0.000 1.374 122 I CB -1.489 36.400 38.000 -0.186 0.000 1.057 122 I HN 0.138 nan 8.210 nan 0.000 0.413 123 M N 0.853 120.311 119.600 -0.237 0.000 2.149 123 M HA -0.216 4.462 4.480 0.330 0.000 0.261 123 M C 1.788 177.941 176.300 -0.244 0.000 1.064 123 M CA 1.730 56.917 55.300 -0.189 0.000 1.102 123 M CB -0.485 32.046 32.600 -0.114 0.000 1.369 123 M HN 0.164 nan 8.290 nan 0.000 0.408 124 D N -0.899 119.302 120.400 -0.331 0.000 2.084 124 D HA -0.152 4.687 4.640 0.330 0.000 0.194 124 D C 2.091 178.131 176.300 -0.433 0.000 0.990 124 D CA 1.594 55.379 54.000 -0.357 0.000 0.826 124 D CB -0.487 40.053 40.800 -0.432 0.000 0.971 124 D HN 0.201 nan 8.370 nan 0.000 0.453 125 V N 2.713 122.212 119.914 -0.693 0.000 2.250 125 V HA -0.271 4.047 4.120 0.330 0.000 0.250 125 V C 2.657 178.570 176.094 -0.300 0.000 1.060 125 V CA 1.952 63.812 62.300 -0.732 0.000 1.030 125 V CB -0.730 30.416 31.823 -1.128 0.000 0.643 125 V HN 0.307 nan 8.190 nan 0.000 0.445 126 I N 0.444 120.873 120.570 -0.236 0.000 2.567 126 I HA -0.239 4.129 4.170 0.330 0.000 0.257 126 I C 1.913 178.019 176.117 -0.018 0.000 1.184 126 I CA 1.769 63.051 61.300 -0.030 0.000 1.451 126 I CB -0.565 37.429 38.000 -0.010 0.000 1.089 126 I HN 0.562 nan 8.210 nan 0.000 0.441 127 Q N 1.142 120.891 119.800 -0.084 0.000 2.296 127 Q HA 0.186 4.724 4.340 0.330 0.000 0.273 127 Q C -0.434 175.533 176.000 -0.056 0.000 0.900 127 Q CA -0.230 55.538 55.803 -0.058 0.000 0.993 127 Q CB -0.133 28.561 28.738 -0.073 0.000 1.132 127 Q HN 0.400 nan 8.270 nan 0.000 0.439 128 D N 1.298 121.682 120.400 -0.026 0.000 2.432 128 D HA 0.040 4.878 4.640 0.330 0.000 0.265 128 D C 0.597 176.945 176.300 0.079 0.000 1.160 128 D CA -0.202 53.800 54.000 0.004 0.000 0.911 128 D CB 1.166 41.949 40.800 -0.027 0.000 1.052 128 D HN 0.264 nan 8.370 nan 0.000 0.508 129 E N 2.334 122.560 120.200 0.043 0.000 2.113 129 E HA -0.264 4.284 4.350 0.330 0.000 0.210 129 E C 0.883 177.516 176.600 0.055 0.000 1.040 129 E CA 1.997 58.423 56.400 0.043 0.000 0.847 129 E CB 0.195 29.909 29.700 0.024 0.000 0.755 129 E HN 0.442 nan 8.360 nan 0.000 0.459 130 D N -1.102 119.336 120.400 0.064 0.000 2.144 130 D HA -0.128 4.711 4.640 0.330 0.000 0.200 130 D C 1.809 178.155 176.300 0.076 0.000 0.978 130 D CA 0.928 54.964 54.000 0.060 0.000 0.833 130 D CB -0.413 40.422 40.800 0.058 0.000 0.961 130 D HN 0.242 nan 8.370 nan 0.000 0.470 131 F N 1.602 121.549 119.950 -0.006 0.000 2.069 131 F HA -0.230 4.490 4.527 0.321 0.000 0.298 131 F C 2.284 178.102 175.800 0.029 0.000 1.113 131 F CA 1.309 59.312 58.000 0.004 0.000 1.214 131 F CB -0.167 38.814 39.000 -0.031 0.000 0.978 131 F HN -0.195 nan 8.300 nan 0.000 0.474 132 M N 0.175 119.820 119.600 0.074 0.000 2.086 132 M HA -0.248 4.431 4.480 0.330 0.000 0.261 132 M C 2.179 178.442 176.300 -0.061 0.000 1.067 132 M CA 1.717 57.022 55.300 0.008 0.000 1.116 132 M CB -1.571 31.086 32.600 0.094 0.000 1.348 132 M HN 0.309 nan 8.290 nan 0.000 0.407 133 Q N -0.405 119.379 119.800 -0.027 0.000 2.181 133 Q HA -0.212 4.327 4.340 0.330 0.000 0.205 133 Q C 2.086 178.053 176.000 -0.054 0.000 0.980 133 Q CA 1.323 57.109 55.803 -0.027 0.000 0.862 133 Q CB -0.223 28.512 28.738 -0.005 0.000 0.905 133 Q HN 0.607 nan 8.270 nan 0.000 0.429 134 Q N -0.061 119.680 119.800 -0.097 0.000 2.124 134 Q HA -0.158 4.380 4.340 0.330 0.000 0.202 134 Q C 1.850 177.773 176.000 -0.127 0.000 0.977 134 Q CA 0.842 56.580 55.803 -0.108 0.000 0.850 134 Q CB 0.046 28.700 28.738 -0.140 0.000 0.901 134 Q HN 0.237 nan 8.270 nan 0.000 0.429 135 L N 0.109 121.206 121.223 -0.211 0.000 2.131 135 L HA -0.174 4.364 4.340 0.330 0.000 0.210 135 L C 1.838 178.670 176.870 -0.064 0.000 1.092 135 L CA 1.554 56.294 54.840 -0.167 0.000 0.759 135 L CB -0.425 41.505 42.059 -0.216 0.000 0.903 135 L HN 0.253 nan 8.230 nan 0.000 0.435 136 L N -1.495 119.701 121.223 -0.046 0.000 2.465 136 L HA -0.071 4.467 4.340 0.330 0.000 0.224 136 L C 1.850 178.743 176.870 0.037 0.000 1.145 136 L CA 0.499 55.338 54.840 -0.001 0.000 0.834 136 L CB -0.404 41.651 42.059 -0.007 0.000 0.944 136 L HN 0.281 nan 8.230 nan 0.000 0.451 137 V N -6.045 113.886 119.914 0.028 0.000 3.371 137 V HA 0.221 4.539 4.120 0.330 0.000 0.246 137 V C 1.116 177.237 176.094 0.046 0.000 1.303 137 V CA -0.318 62.002 62.300 0.034 0.000 1.156 137 V CB 0.033 31.863 31.823 0.011 0.000 0.929 137 V HN 0.066 nan 8.190 nan 0.000 0.459 138 M N 3.533 123.163 119.600 0.050 0.000 2.226 138 M HA 0.311 4.989 4.480 0.330 0.000 0.324 138 M C 0.403 176.776 176.300 0.122 0.000 1.112 138 M CA 0.011 55.348 55.300 0.062 0.000 1.176 138 M CB 0.358 32.986 32.600 0.046 0.000 1.430 138 M HN 0.639 nan 8.290 nan 0.000 0.462 139 N N 0.304 119.054 118.700 0.084 0.000 2.405 139 N HA 0.116 5.054 4.740 0.330 0.000 0.269 139 N C -0.036 175.596 175.510 0.203 0.000 1.249 139 N CA -0.463 52.635 53.050 0.080 0.000 0.974 139 N CB 0.324 38.808 38.487 -0.005 0.000 1.204 139 N HN 0.481 nan 8.380 nan 0.000 0.565 140 D N -0.583 119.953 120.400 0.227 0.000 2.133 140 D HA -0.161 4.677 4.640 0.330 0.000 0.195 140 D C 0.676 177.083 176.300 0.179 0.000 0.997 140 D CA 1.374 55.509 54.000 0.225 0.000 0.840 140 D CB -0.219 40.692 40.800 0.185 0.000 0.947 140 D HN 0.565 nan 8.370 nan 0.000 0.452 141 D N 0.908 121.383 120.400 0.126 0.000 2.097 141 D HA -0.119 4.719 4.640 0.330 0.000 0.195 141 D C 2.059 178.463 176.300 0.174 0.000 0.989 141 D CA 0.839 54.917 54.000 0.129 0.000 0.827 141 D CB -0.295 40.549 40.800 0.073 0.000 0.966 141 D HN 0.419 nan 8.370 nan 0.000 0.456 142 E N 0.363 120.644 120.200 0.135 0.000 2.051 142 E HA -0.118 4.430 4.350 0.330 0.000 0.192 142 E C 2.403 179.095 176.600 0.152 0.000 0.991 142 E CA 0.541 57.015 56.400 0.123 0.000 0.799 142 E CB -0.083 29.669 29.700 0.086 0.000 0.748 142 E HN 0.300 nan 8.360 nan 0.000 0.449 143 I N 0.438 121.112 120.570 0.172 0.000 2.179 143 I HA -0.296 4.072 4.170 0.330 0.000 0.242 143 I C 2.501 178.805 176.117 0.311 0.000 1.088 143 I CA 1.223 62.635 61.300 0.188 0.000 1.357 143 I CB -0.324 37.779 38.000 0.172 0.000 1.051 143 I HN 0.130 nan 8.210 nan 0.000 0.409 144 Y N 1.781 122.213 120.300 0.220 0.000 2.128 144 Y HA -0.364 4.365 4.550 0.299 0.000 0.284 144 Y C 2.683 178.774 175.900 0.317 0.000 1.154 144 Y CA 2.146 60.405 58.100 0.265 0.000 1.149 144 Y CB -0.455 38.013 38.460 0.014 0.000 0.976 144 Y HN 0.137 nan 8.280 nan 0.000 0.505 145 Q N -0.025 119.864 119.800 0.148 0.000 2.084 145 Q HA -0.171 4.367 4.340 0.330 0.000 0.202 145 Q C 2.655 178.753 176.000 0.163 0.000 0.978 145 Q CA 2.132 57.987 55.803 0.086 0.000 0.844 145 Q CB -0.853 27.958 28.738 0.121 0.000 0.898 145 Q HN 0.458 nan 8.270 nan 0.000 0.426 146 S N -0.855 114.965 115.700 0.200 0.000 2.348 146 S HA -0.094 4.575 4.470 0.330 0.000 0.221 146 S C 1.877 176.693 174.600 0.360 0.000 1.033 146 S CA 1.384 59.741 58.200 0.261 0.000 1.010 146 S CB -0.357 62.973 63.200 0.217 0.000 0.891 146 S HN 0.492 nan 8.310 nan 0.000 0.442 147 I N 0.048 120.858 120.570 0.400 0.000 2.226 147 I HA -0.141 4.227 4.170 0.330 0.000 0.245 147 I C 2.270 178.512 176.117 0.209 0.000 1.100 147 I CA 1.569 63.100 61.300 0.385 0.000 1.374 147 I CB -0.536 37.669 38.000 0.343 0.000 1.057 147 I HN 0.410 nan 8.210 nan 0.000 0.413 148 Y N 2.127 122.459 120.300 0.053 0.000 2.097 148 Y HA -0.362 4.375 4.550 0.312 0.000 0.282 148 Y C 2.976 178.868 175.900 -0.014 0.000 1.152 148 Y CA 2.524 60.596 58.100 -0.047 0.000 1.136 148 Y CB -0.609 37.662 38.460 -0.315 0.000 0.975 148 Y HN 0.293 nan 8.280 nan 0.000 0.498 149 T N -1.413 113.204 114.554 0.104 0.000 2.867 149 T HA -0.182 4.366 4.350 0.330 0.000 0.268 149 T C 2.061 176.752 174.700 -0.014 0.000 1.057 149 T CA 1.321 63.429 62.100 0.013 0.000 1.136 149 T CB -0.538 68.400 68.868 0.116 0.000 0.874 149 T HN 0.416 nan 8.240 nan 0.000 0.466 150 R N 0.714 121.248 120.500 0.057 0.000 2.096 150 R HA 0.046 4.585 4.340 0.330 0.000 0.235 150 R C 2.345 178.680 176.300 0.058 0.000 1.127 150 R CA 1.428 57.562 56.100 0.057 0.000 0.968 150 R CB -0.449 29.888 30.300 0.062 0.000 0.861 150 R HN 0.513 nan 8.270 nan 0.000 0.440 151 I N 0.292 120.843 120.570 -0.031 0.000 2.546 151 I HA -0.169 4.199 4.170 0.330 0.000 0.255 151 I C 1.915 177.915 176.117 -0.195 0.000 1.163 151 I CA 0.762 61.960 61.300 -0.169 0.000 1.457 151 I CB -0.060 37.728 38.000 -0.353 0.000 1.092 151 I HN 0.119 nan 8.210 nan 0.000 0.434 152 S N 0.249 115.814 115.700 -0.225 0.000 2.419 152 S HA -0.187 4.481 4.470 0.330 0.000 0.235 152 S C 1.846 176.382 174.600 -0.106 0.000 1.019 152 S CA 1.276 59.354 58.200 -0.202 0.000 0.982 152 S CB -0.152 62.931 63.200 -0.195 0.000 0.789 152 S HN 0.484 nan 8.310 nan 0.000 0.490 153 E N 1.625 121.787 120.200 -0.064 0.000 2.033 153 E HA 0.039 4.587 4.350 0.330 0.000 0.194 153 E C 0.874 177.464 176.600 -0.016 0.000 0.960 153 E CA 0.419 56.800 56.400 -0.032 0.000 0.842 153 E CB -0.074 29.616 29.700 -0.016 0.000 0.816 153 E HN 0.126 nan 8.360 nan 0.000 0.468 154 R N 0.988 121.511 120.500 0.038 0.000 2.248 154 R HA 0.420 4.958 4.340 0.330 0.000 0.328 154 R C -0.315 176.013 176.300 0.046 0.000 1.067 154 R CA 0.481 56.640 56.100 0.098 0.000 0.924 154 R CB 0.474 30.901 30.300 0.212 0.000 1.013 154 R HN 0.246 nan 8.270 nan 0.000 0.454 155 G N 0.000 108.780 108.800 -0.033 0.000 5.446 155 G HA2 0.000 4.158 3.960 0.330 0.000 0.244 155 G HA3 0.000 4.158 3.960 0.330 0.000 0.244 155 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 155 G HN 0.000 nan 8.290 nan 0.000 0.925