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 2wpd_1_H DATA FIRST_RESID 7 DATA SEQUENCE SSGLKLQFAL PHETLYSGSE VTQVNLPAKS GRIGVLANHV PTVEQLLPGV DATA SEQUENCE VEVMEGSNSK KFFISGGFAT VQPDSQLCVT AIEAFPLESF SQENIKNLLA DATA SEQUENCE EAKKNVSSSD AREAAEAAIQ VEVLENLQSV LK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.600 174.600 0.001 0.000 1.055 7 S CA 0.000 58.200 58.200 0.001 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 8 S N 2.188 117.888 115.700 -0.001 0.000 2.472 8 S HA 0.981 5.451 4.470 0.000 0.000 0.303 8 S C 0.808 175.406 174.600 -0.003 0.000 1.099 8 S CA -0.036 58.163 58.200 -0.001 0.000 1.077 8 S CB 0.848 64.046 63.200 -0.002 0.000 1.031 8 S HN 2.635 nan 8.310 nan 0.000 0.487 9 G N 0.954 109.753 108.800 -0.003 0.000 2.760 9 G HA2 -0.028 3.932 3.960 0.000 0.000 0.246 9 G HA3 -0.028 3.932 3.960 0.000 0.000 0.246 9 G C -1.124 173.773 174.900 -0.005 0.000 1.359 9 G CA -0.298 44.798 45.100 -0.007 0.000 0.861 9 G HN 1.577 nan 8.290 nan 0.000 0.541 10 L N -0.439 120.776 121.223 -0.013 0.000 2.409 10 L HA 0.678 5.018 4.340 0.000 0.000 0.272 10 L C 0.162 177.018 176.870 -0.024 0.000 0.980 10 L CA -1.007 53.825 54.840 -0.012 0.000 0.826 10 L CB 1.394 43.448 42.059 -0.008 0.000 1.268 10 L HN 0.634 nan 8.230 nan 0.000 0.407 11 K N 4.838 125.228 120.400 -0.015 0.000 2.349 11 K HA 0.284 4.604 4.320 0.000 0.000 0.288 11 K C -0.783 175.810 176.600 -0.012 0.000 1.058 11 K CA -0.475 55.803 56.287 -0.014 0.000 0.953 11 K CB 1.182 33.681 32.500 -0.002 0.000 0.997 11 K HN 0.338 nan 8.250 nan 0.000 0.477 12 L N 3.055 124.266 121.223 -0.020 0.000 2.307 12 L HA 0.159 4.499 4.340 0.000 0.000 0.282 12 L C -0.663 176.251 176.870 0.073 0.000 1.051 12 L CA 0.246 55.088 54.840 0.003 0.000 0.804 12 L CB 1.280 43.299 42.059 -0.067 0.000 1.197 12 L HN 0.545 nan 8.230 nan 0.000 0.431 13 Q N 5.445 125.301 119.800 0.093 0.000 2.907 13 Q HA 0.238 4.578 4.340 0.000 0.000 0.262 13 Q C -1.506 174.572 176.000 0.129 0.000 0.997 13 Q CA -0.252 55.615 55.803 0.106 0.000 0.797 13 Q CB 1.007 29.769 28.738 0.041 0.000 1.228 13 Q HN 0.566 nan 8.270 nan 0.000 0.466 14 F N 2.237 122.237 119.950 0.084 0.000 2.375 14 F HA 0.592 5.119 4.527 0.000 0.000 0.362 14 F C -0.410 175.367 175.800 -0.039 0.000 1.129 14 F CA -0.651 57.375 58.000 0.044 0.000 1.154 14 F CB 0.300 39.375 39.000 0.126 0.000 1.205 14 F HN 0.376 nan 8.300 nan 0.000 0.513 15 A N 6.432 129.178 122.820 -0.123 0.000 2.479 15 A HA 0.913 5.234 4.320 0.000 0.000 0.296 15 A C -1.669 175.789 177.584 -0.210 0.000 1.121 15 A CA -0.730 51.255 52.037 -0.087 0.000 0.743 15 A CB 1.473 20.433 19.000 -0.068 0.000 1.323 15 A HN 0.721 nan 8.150 nan 0.000 0.415 16 L N 0.351 121.457 121.223 -0.196 0.000 2.327 16 L HA 0.534 4.874 4.340 0.000 0.000 0.258 16 L C -1.720 174.996 176.870 -0.257 0.000 1.024 16 L CA -1.955 52.714 54.840 -0.286 0.000 0.825 16 L CB 2.603 44.368 42.059 -0.489 0.000 1.386 16 L HN 0.552 nan 8.230 nan 0.000 0.417 17 P HA -0.084 nan 4.420 nan 0.000 0.239 17 P C 0.143 177.441 177.300 -0.003 0.000 1.184 17 P CA 1.199 64.258 63.100 -0.068 0.000 0.760 17 P CB -0.078 31.619 31.700 -0.006 0.000 0.884 18 H N -3.036 116.040 119.070 0.010 0.000 3.734 18 H HA 0.504 5.060 4.556 0.000 0.000 0.253 18 H C -0.035 175.296 175.328 0.005 0.000 1.072 18 H CA -0.224 55.831 56.048 0.011 0.000 1.147 18 H CB 0.254 30.028 29.762 0.020 0.000 1.495 18 H HN -0.069 nan 8.280 nan 0.000 0.588 19 E N 1.031 121.112 120.200 -0.198 0.000 2.354 19 E HA 0.389 4.739 4.350 0.000 0.000 0.283 19 E C -1.295 175.233 176.600 -0.120 0.000 0.938 19 E CA -0.447 55.931 56.400 -0.037 0.000 0.777 19 E CB 1.727 31.525 29.700 0.163 0.000 1.222 19 E HN 0.374 nan 8.360 nan 0.000 0.423 20 T N 1.973 116.488 114.554 -0.065 0.000 2.771 20 T HA 0.518 4.868 4.350 0.000 0.000 0.281 20 T C 0.804 175.450 174.700 -0.090 0.000 0.982 20 T CA -0.676 61.391 62.100 -0.055 0.000 0.978 20 T CB 0.634 69.481 68.868 -0.034 0.000 0.930 20 T HN 0.438 nan 8.240 nan 0.000 0.447 21 L N 1.440 122.595 121.223 -0.114 0.000 2.208 21 L HA 0.340 4.680 4.340 0.000 0.000 0.196 21 L C 0.131 176.756 176.870 -0.409 0.000 1.130 21 L CA 0.095 54.706 54.840 -0.381 0.000 0.791 21 L CB -0.087 41.571 42.059 -0.669 0.000 0.969 21 L HN 0.571 nan 8.230 nan 0.000 0.468 22 Y N -0.309 119.991 120.300 -0.000 0.000 2.361 22 Y HA 0.422 4.973 4.550 0.000 0.000 0.332 22 Y C -0.213 175.702 175.900 0.025 0.000 1.101 22 Y CA -0.925 57.176 58.100 0.003 0.000 1.137 22 Y CB 1.703 40.166 38.460 0.005 0.000 1.207 22 Y HN -0.104 nan 8.280 nan 0.000 0.463 23 S N 1.215 117.019 115.700 0.172 0.000 2.511 23 S HA 0.455 4.925 4.470 0.000 0.000 0.233 23 S C 0.233 174.874 174.600 0.068 0.000 1.104 23 S CA -0.679 57.577 58.200 0.092 0.000 1.129 23 S CB 0.946 64.177 63.200 0.051 0.000 1.159 23 S HN 1.166 nan 8.310 nan 0.000 0.451 24 G N 1.880 110.712 108.800 0.055 0.000 2.221 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.265 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.265 24 G C 0.037 174.954 174.900 0.028 0.000 1.041 24 G CA 0.478 45.597 45.100 0.032 0.000 0.807 24 G HN 0.829 nan 8.290 nan 0.000 0.502 25 S N -0.423 115.297 115.700 0.033 0.000 2.462 25 S HA 0.536 5.006 4.470 0.000 0.000 0.294 25 S C 0.413 174.984 174.600 -0.048 0.000 1.144 25 S CA -0.535 57.669 58.200 0.007 0.000 1.088 25 S CB 0.862 64.088 63.200 0.044 0.000 1.009 25 S HN 0.375 nan 8.310 nan 0.000 0.484 26 E N 2.173 122.346 120.200 -0.044 0.000 2.344 26 E HA 0.321 4.671 4.350 0.000 0.000 0.270 26 E C -0.709 175.837 176.600 -0.089 0.000 1.021 26 E CA -0.241 56.127 56.400 -0.053 0.000 0.887 26 E CB 1.385 31.067 29.700 -0.031 0.000 0.997 26 E HN 0.334 nan 8.360 nan 0.000 0.429 27 V N 2.846 122.704 119.914 -0.092 0.000 2.823 27 V HA 0.170 4.290 4.120 0.000 0.000 0.312 27 V C 0.964 177.018 176.094 -0.066 0.000 1.072 27 V CA -0.014 62.218 62.300 -0.114 0.000 0.937 27 V CB 2.054 33.778 31.823 -0.164 0.000 1.013 27 V HN 0.960 nan 8.190 nan 0.000 0.430 28 T N 2.218 116.738 114.554 -0.058 0.000 2.852 28 T HA 0.143 4.493 4.350 0.000 0.000 0.256 28 T C 0.563 175.249 174.700 -0.023 0.000 1.038 28 T CA 0.975 63.055 62.100 -0.032 0.000 1.141 28 T CB 0.007 68.860 68.868 -0.026 0.000 0.869 28 T HN 0.740 nan 8.240 nan 0.000 0.439 29 Q N 0.092 119.874 119.800 -0.030 0.000 2.426 29 Q HA 0.538 4.878 4.340 0.000 0.000 0.278 29 Q C -2.141 173.844 176.000 -0.024 0.000 1.007 29 Q CA -0.966 54.827 55.803 -0.016 0.000 0.850 29 Q CB 2.647 31.384 28.738 -0.003 0.000 1.427 29 Q HN 0.394 nan 8.270 nan 0.000 0.391 30 V N 0.404 120.309 119.914 -0.014 0.000 2.841 30 V HA 0.733 4.854 4.120 0.000 0.000 0.310 30 V C -1.498 174.599 176.094 0.006 0.000 1.090 30 V CA -0.803 61.493 62.300 -0.007 0.000 0.930 30 V CB 2.257 34.074 31.823 -0.010 0.000 1.014 30 V HN 0.802 nan 8.190 nan 0.000 0.425 31 N N 4.224 122.934 118.700 0.018 0.000 2.573 31 N HA 0.666 5.406 4.740 0.000 0.000 0.262 31 N C -1.331 174.193 175.510 0.023 0.000 1.029 31 N CA -0.187 52.874 53.050 0.018 0.000 0.882 31 N CB 1.743 40.240 38.487 0.016 0.000 1.204 31 N HN 0.863 nan 8.380 nan 0.000 0.519 32 L N -0.075 121.160 121.223 0.019 0.000 2.381 32 L HA 0.711 5.051 4.340 0.000 0.000 0.274 32 L C -2.778 174.093 176.870 0.003 0.000 0.988 32 L CA -2.211 52.641 54.840 0.020 0.000 0.824 32 L CB 1.150 43.235 42.059 0.044 0.000 1.263 32 L HN 0.095 nan 8.230 nan 0.000 0.410 33 P HA 0.354 nan 4.420 nan 0.000 0.264 33 P C -0.634 176.660 177.300 -0.011 0.000 1.193 33 P CA 0.318 63.406 63.100 -0.019 0.000 0.763 33 P CB 0.882 32.554 31.700 -0.046 0.000 0.810 34 A N 3.154 125.974 122.820 0.001 0.000 2.350 34 A HA 0.487 4.807 4.320 0.000 0.000 0.318 34 A C 1.299 178.890 177.584 0.011 0.000 1.132 34 A CA -0.470 51.573 52.037 0.010 0.000 0.811 34 A CB 1.135 20.149 19.000 0.024 0.000 1.313 34 A HN 0.330 nan 8.150 nan 0.000 0.454 35 K N 0.755 121.165 120.400 0.018 0.000 2.032 35 K HA -0.165 4.155 4.320 0.000 0.000 0.209 35 K C 2.059 178.671 176.600 0.021 0.000 1.048 35 K CA 2.898 59.196 56.287 0.018 0.000 0.927 35 K CB -0.515 32.003 32.500 0.029 0.000 0.712 35 K HN 0.796 nan 8.250 nan 0.000 0.441 36 S N -1.510 114.206 115.700 0.027 0.000 2.400 36 S HA 0.087 4.557 4.470 0.000 0.000 0.232 36 S C 1.015 175.627 174.600 0.021 0.000 1.025 36 S CA 0.633 58.848 58.200 0.025 0.000 0.993 36 S CB -0.581 62.638 63.200 0.030 0.000 0.808 36 S HN 0.592 nan 8.310 nan 0.000 0.478 37 G N 0.286 109.098 108.800 0.020 0.000 2.356 37 G HA2 0.290 4.250 3.960 0.000 0.000 0.300 37 G HA3 0.290 4.250 3.960 0.000 0.000 0.300 37 G C -1.293 173.616 174.900 0.016 0.000 1.331 37 G CA -0.981 44.129 45.100 0.016 0.000 0.905 37 G HN 0.369 nan 8.290 nan 0.000 0.587 38 R N -0.092 120.416 120.500 0.013 0.000 2.522 38 R HA 0.366 4.706 4.340 0.000 0.000 0.284 38 R C -0.175 176.138 176.300 0.022 0.000 1.032 38 R CA 0.123 56.231 56.100 0.013 0.000 1.049 38 R CB 0.016 30.322 30.300 0.010 0.000 0.956 38 R HN 0.385 nan 8.270 nan 0.000 0.422 39 I N 2.235 122.818 120.570 0.022 0.000 2.846 39 I HA 0.489 4.659 4.170 0.000 0.000 0.307 39 I C 0.551 176.685 176.117 0.029 0.000 1.053 39 I CA -0.625 60.695 61.300 0.033 0.000 1.050 39 I CB 1.758 39.775 38.000 0.028 0.000 1.239 39 I HN 0.797 nan 8.210 nan 0.000 0.439 40 G N 2.549 111.380 108.800 0.051 0.000 2.563 40 G HA2 0.712 4.672 3.960 0.000 0.000 0.302 40 G HA3 0.712 4.672 3.960 0.000 0.000 0.302 40 G C -1.612 173.330 174.900 0.070 0.000 1.301 40 G CA -0.436 44.692 45.100 0.047 0.000 0.965 40 G HN 0.334 nan 8.290 nan 0.000 0.480 41 V N 0.924 120.860 119.914 0.036 0.000 2.925 41 V HA 0.661 4.781 4.120 0.000 0.000 0.311 41 V C -0.224 175.908 176.094 0.063 0.000 1.104 41 V CA -0.575 61.752 62.300 0.045 0.000 0.954 41 V CB 1.709 33.436 31.823 -0.159 0.000 1.022 41 V HN 0.735 nan 8.190 nan 0.000 0.427 42 L N 1.156 122.444 121.223 0.109 0.000 2.307 42 L HA 0.693 5.033 4.340 0.000 0.000 0.252 42 L C 1.754 178.656 176.870 0.054 0.000 1.191 42 L CA -0.207 54.669 54.840 0.060 0.000 1.206 42 L CB 0.909 43.001 42.059 0.055 0.000 1.687 42 L HN 0.699 nan 8.230 nan 0.000 0.520 43 A N 0.154 122.994 122.820 0.034 0.000 1.849 43 A HA -0.107 4.213 4.320 0.000 0.000 0.216 43 A C 0.687 178.296 177.584 0.042 0.000 1.225 43 A CA 1.465 53.517 52.037 0.025 0.000 0.653 43 A CB -0.749 18.259 19.000 0.013 0.000 0.844 43 A HN 0.726 nan 8.150 nan 0.000 0.453 44 N N 0.462 119.188 118.700 0.043 0.000 2.419 44 N HA 0.302 5.042 4.740 0.000 0.000 0.264 44 N C -0.983 174.577 175.510 0.084 0.000 1.031 44 N CA 0.026 53.105 53.050 0.048 0.000 0.951 44 N CB 0.964 39.462 38.487 0.018 0.000 1.101 44 N HN 0.606 nan 8.380 nan 0.000 0.488 45 H N 1.265 120.333 119.070 -0.004 0.000 2.806 45 H HA 0.266 4.822 4.556 0.000 0.000 0.367 45 H C -0.932 174.394 175.328 -0.003 0.000 1.136 45 H CA -0.512 55.534 56.048 -0.003 0.000 1.178 45 H CB 1.534 31.295 29.762 -0.001 0.000 1.718 45 H HN 0.053 nan 8.280 nan 0.000 0.540 46 V N 6.264 126.165 119.914 -0.021 0.000 2.673 46 V HA 0.061 4.181 4.120 0.000 0.000 0.303 46 V C -1.738 174.512 176.094 0.260 0.000 1.046 46 V CA -0.939 61.407 62.300 0.077 0.000 1.126 46 V CB 0.668 32.461 31.823 -0.050 0.000 0.934 46 V HN 0.636 nan 8.190 nan 0.000 0.487 47 P HA 0.079 nan 4.420 nan 0.000 0.258 47 P C -0.363 176.982 177.300 0.075 0.000 1.214 47 P CA 0.345 63.495 63.100 0.084 0.000 0.872 47 P CB -0.057 31.667 31.700 0.039 0.000 0.890 48 T N 2.566 117.162 114.554 0.071 0.000 2.876 48 T HA 0.372 4.722 4.350 0.000 0.000 0.289 48 T C -0.161 174.545 174.700 0.010 0.000 1.014 48 T CA -0.520 61.612 62.100 0.052 0.000 0.986 48 T CB 1.677 70.606 68.868 0.101 0.000 1.021 48 T HN -0.002 nan 8.240 nan 0.000 0.458 49 V N 3.410 123.327 119.914 0.004 0.000 2.325 49 V HA 0.409 4.529 4.120 0.000 0.000 0.280 49 V C -0.167 175.940 176.094 0.020 0.000 1.016 49 V CA -0.614 61.678 62.300 -0.014 0.000 0.818 49 V CB 0.861 32.644 31.823 -0.065 0.000 1.019 49 V HN 0.840 nan 8.190 nan 0.000 0.434 50 E N 3.065 123.307 120.200 0.069 0.000 2.277 50 E HA 0.471 4.821 4.350 0.000 0.000 0.266 50 E C -0.762 175.982 176.600 0.241 0.000 0.901 50 E CA -0.904 55.566 56.400 0.118 0.000 0.782 50 E CB 2.406 32.150 29.700 0.073 0.000 1.228 50 E HN 0.764 nan 8.360 nan 0.000 0.424 51 Q N 2.171 122.127 119.800 0.259 0.000 2.288 51 Q HA 0.335 4.675 4.340 0.000 0.000 0.258 51 Q C -0.645 175.359 176.000 0.007 0.000 0.957 51 Q CA -0.266 55.651 55.803 0.191 0.000 0.919 51 Q CB 0.644 29.459 28.738 0.127 0.000 1.185 51 Q HN 0.378 nan 8.270 nan 0.000 0.408 52 L N 4.022 125.195 121.223 -0.083 0.000 2.305 52 L HA 0.372 4.712 4.340 0.000 0.000 0.281 52 L C -0.117 176.694 176.870 -0.099 0.000 1.085 52 L CA -0.514 54.283 54.840 -0.072 0.000 0.813 52 L CB 0.426 42.445 42.059 -0.067 0.000 1.157 52 L HN 0.580 nan 8.230 nan 0.000 0.436 53 L N 3.943 125.130 121.223 -0.060 0.000 2.334 53 L HA 0.444 4.784 4.340 0.000 0.000 0.272 53 L C -2.072 174.771 176.870 -0.044 0.000 1.020 53 L CA -2.081 52.729 54.840 -0.050 0.000 0.812 53 L CB 1.356 43.397 42.059 -0.029 0.000 1.264 53 L HN 0.330 nan 8.230 nan 0.000 0.439 54 P HA 0.010 nan 4.420 nan 0.000 0.250 54 P C -0.176 177.080 177.300 -0.073 0.000 1.198 54 P CA 0.420 63.539 63.100 0.032 0.000 1.118 54 P CB 0.092 31.861 31.700 0.115 0.000 1.208 55 G N 1.366 109.986 108.800 -0.300 0.000 3.137 55 G HA2 0.608 4.568 3.960 0.000 0.000 0.196 55 G HA3 0.608 4.568 3.960 0.000 0.000 0.196 55 G C -1.048 173.345 174.900 -0.846 0.000 1.135 55 G CA -0.386 44.444 45.100 -0.450 0.000 0.803 55 G HN 0.307 nan 8.290 nan 0.000 0.619 56 V N -1.413 118.248 119.914 -0.422 0.000 2.577 56 V HA 0.811 4.931 4.120 0.000 0.000 0.303 56 V C -0.650 175.395 176.094 -0.081 0.000 1.042 56 V CA -0.903 61.226 62.300 -0.285 0.000 0.872 56 V CB 1.137 32.880 31.823 -0.134 0.000 0.998 56 V HN 0.547 nan 8.190 nan 0.000 0.423 57 V N 3.563 123.482 119.914 0.009 0.000 2.732 57 V HA 0.683 4.803 4.120 0.000 0.000 0.310 57 V C -0.156 175.990 176.094 0.087 0.000 1.053 57 V CA -0.387 61.955 62.300 0.070 0.000 0.957 57 V CB 1.815 33.731 31.823 0.156 0.000 1.018 57 V HN 1.121 nan 8.190 nan 0.000 0.452 58 E N 2.079 122.321 120.200 0.070 0.000 2.281 58 E HA 0.478 4.828 4.350 0.000 0.000 0.266 58 E C -1.857 174.771 176.600 0.047 0.000 0.893 58 E CA -0.468 55.974 56.400 0.069 0.000 0.798 58 E CB 2.100 31.823 29.700 0.038 0.000 1.245 58 E HN 0.452 nan 8.360 nan 0.000 0.410 59 V N 5.795 125.743 119.914 0.056 0.000 2.432 59 V HA 0.258 4.378 4.120 0.000 0.000 0.271 59 V C 0.441 176.522 176.094 -0.020 0.000 1.046 59 V CA -0.156 62.131 62.300 -0.021 0.000 0.945 59 V CB 1.093 32.854 31.823 -0.104 0.000 0.992 59 V HN 0.797 nan 8.190 nan 0.000 0.471 60 M N 4.880 124.455 119.600 -0.040 0.000 2.367 60 M HA 0.534 5.014 4.480 0.000 0.000 0.339 60 M C -0.391 175.881 176.300 -0.046 0.000 1.177 60 M CA -0.049 55.234 55.300 -0.028 0.000 1.068 60 M CB 1.279 33.869 32.600 -0.017 0.000 1.602 60 M HN 0.731 nan 8.290 nan 0.000 0.457 61 E N 1.532 121.715 120.200 -0.028 0.000 2.433 61 E HA 0.356 4.706 4.350 0.000 0.000 0.273 61 E C 0.584 177.174 176.600 -0.015 0.000 0.950 61 E CA -0.574 55.808 56.400 -0.029 0.000 0.796 61 E CB 1.559 31.244 29.700 -0.025 0.000 1.330 61 E HN 0.920 nan 8.360 nan 0.000 0.455 62 G N 0.729 109.520 108.800 -0.014 0.000 2.505 62 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 62 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 62 G C 0.632 175.529 174.900 -0.004 0.000 1.145 62 G CA 0.760 45.855 45.100 -0.008 0.000 0.761 62 G HN 0.331 nan 8.290 nan 0.000 0.571 63 S N 0.588 116.286 115.700 -0.002 0.000 2.634 63 S HA 0.301 4.771 4.470 0.000 0.000 0.261 63 S C 0.227 174.828 174.600 0.002 0.000 1.271 63 S CA -0.422 57.779 58.200 0.001 0.000 0.985 63 S CB 0.632 63.835 63.200 0.005 0.000 0.968 63 S HN 0.649 nan 8.310 nan 0.000 0.568 64 N N 1.005 119.707 118.700 0.003 0.000 2.219 64 N HA 0.005 4.745 4.740 0.000 0.000 0.263 64 N C -0.288 175.226 175.510 0.008 0.000 1.269 64 N CA -0.002 53.049 53.050 0.002 0.000 0.831 64 N CB -0.139 38.347 38.487 -0.001 0.000 1.059 64 N HN 0.494 nan 8.380 nan 0.000 0.475 65 S N 0.930 116.633 115.700 0.006 0.000 2.525 65 S HA 0.333 4.803 4.470 0.000 0.000 0.278 65 S C -0.153 174.460 174.600 0.022 0.000 1.234 65 S CA -1.024 57.186 58.200 0.016 0.000 1.058 65 S CB 1.072 64.277 63.200 0.008 0.000 0.983 65 S HN 0.579 nan 8.310 nan 0.000 0.495 66 K N 1.407 121.846 120.400 0.065 0.000 2.098 66 K HA 0.412 4.732 4.320 0.000 0.000 0.261 66 K C -0.388 176.257 176.600 0.075 0.000 0.987 66 K CA -0.657 55.665 56.287 0.059 0.000 0.916 66 K CB 1.002 33.631 32.500 0.215 0.000 1.039 66 K HN 0.630 nan 8.250 nan 0.000 0.455 67 K N 2.785 123.122 120.400 -0.105 0.000 2.507 67 K HA 0.333 4.653 4.320 0.000 0.000 0.252 67 K C -1.632 174.815 176.600 -0.255 0.000 0.943 67 K CA -0.490 55.766 56.287 -0.052 0.000 0.808 67 K CB 0.698 33.168 32.500 -0.050 0.000 1.142 67 K HN 0.310 nan 8.250 nan 0.000 0.426 68 F N 2.985 122.899 119.950 -0.061 0.000 2.522 68 F HA 0.439 4.966 4.527 0.000 0.000 0.324 68 F C -0.216 175.657 175.800 0.122 0.000 1.077 68 F CA -0.999 56.973 58.000 -0.047 0.000 0.944 68 F CB 1.076 39.997 39.000 -0.131 0.000 1.175 68 F HN 0.376 nan 8.300 nan 0.000 0.468 69 F N 3.969 124.109 119.950 0.317 0.000 2.410 69 F HA 0.530 5.057 4.527 0.000 0.000 0.348 69 F C -0.362 175.644 175.800 0.344 0.000 1.106 69 F CA -0.942 57.287 58.000 0.383 0.000 1.163 69 F CB 0.436 39.809 39.000 0.621 0.000 1.129 69 F HN 0.339 nan 8.300 nan 0.000 0.516 70 I N 4.933 125.616 120.570 0.188 0.000 2.525 70 I HA 0.231 4.401 4.170 0.000 0.000 0.301 70 I C 0.829 177.134 176.117 0.312 0.000 0.992 70 I CA -0.199 61.275 61.300 0.290 0.000 1.162 70 I CB 2.018 40.125 38.000 0.179 0.000 1.332 70 I HN 0.802 nan 8.210 nan 0.000 0.458 71 S N 4.707 120.589 115.700 0.303 0.000 2.388 71 S HA 0.405 4.876 4.470 0.000 0.000 0.223 71 S C 0.732 175.398 174.600 0.111 0.000 1.034 71 S CA 0.461 58.808 58.200 0.245 0.000 0.963 71 S CB -0.076 63.232 63.200 0.181 0.000 0.827 71 S HN 1.218 nan 8.310 nan 0.000 0.481 72 G N -1.648 107.174 108.800 0.038 0.000 2.333 72 G HA2 0.528 4.488 3.960 0.000 0.000 0.330 72 G HA3 0.528 4.488 3.960 0.000 0.000 0.330 72 G C -0.279 174.550 174.900 -0.119 0.000 1.465 72 G CA -0.366 44.705 45.100 -0.048 0.000 0.996 72 G HN 1.422 nan 8.290 nan 0.000 0.655 73 G N -1.280 107.389 108.800 -0.219 0.000 2.591 73 G HA2 0.572 4.532 3.960 0.000 0.000 0.104 73 G HA3 0.572 4.532 3.960 0.000 0.000 0.104 73 G C -1.654 172.950 174.900 -0.492 0.000 1.097 73 G CA 0.012 44.916 45.100 -0.328 0.000 1.076 73 G HN 1.248 nan 8.290 nan 0.000 0.485 74 F N 0.984 120.898 119.950 -0.061 0.000 2.593 74 F HA 0.873 5.400 4.527 0.000 0.000 0.320 74 F C 0.444 176.204 175.800 -0.068 0.000 1.060 74 F CA -0.331 57.637 58.000 -0.053 0.000 0.940 74 F CB 2.570 41.543 39.000 -0.046 0.000 1.268 74 F HN 0.852 nan 8.300 nan 0.000 0.475 75 A N 0.979 123.909 122.820 0.183 0.000 2.381 75 A HA 0.785 5.105 4.320 0.000 0.000 0.299 75 A C -1.187 176.416 177.584 0.032 0.000 1.049 75 A CA -0.526 51.547 52.037 0.060 0.000 0.715 75 A CB 1.208 20.223 19.000 0.025 0.000 1.222 75 A HN 0.632 nan 8.150 nan 0.000 0.428 76 T N 1.685 116.237 114.554 -0.003 0.000 2.879 76 T HA 0.484 4.834 4.350 0.000 0.000 0.290 76 T C -0.778 173.901 174.700 -0.036 0.000 0.993 76 T CA -0.369 61.716 62.100 -0.025 0.000 0.975 76 T CB 1.467 70.314 68.868 -0.036 0.000 0.981 76 T HN 0.504 nan 8.240 nan 0.000 0.439 77 V N 4.888 124.777 119.914 -0.042 0.000 2.318 77 V HA 0.255 4.376 4.120 0.000 0.000 0.271 77 V C 0.290 176.379 176.094 -0.009 0.000 1.030 77 V CA -0.880 61.395 62.300 -0.042 0.000 0.844 77 V CB 0.923 32.696 31.823 -0.082 0.000 1.015 77 V HN 0.752 nan 8.190 nan 0.000 0.460 78 Q N 5.918 125.712 119.800 -0.009 0.000 2.395 78 Q HA 0.135 4.475 4.340 0.000 0.000 0.271 78 Q C -1.455 174.551 176.000 0.009 0.000 1.026 78 Q CA -1.749 54.052 55.803 -0.003 0.000 0.900 78 Q CB 0.603 29.338 28.738 -0.006 0.000 1.266 78 Q HN 0.345 nan 8.270 nan 0.000 0.430 79 P HA -0.201 nan 4.420 nan 0.000 0.217 79 P C 0.080 177.388 177.300 0.013 0.000 1.151 79 P CA 1.638 64.746 63.100 0.013 0.000 0.849 79 P CB 0.081 31.785 31.700 0.006 0.000 0.787 80 D N -2.109 118.295 120.400 0.007 0.000 2.346 80 D HA 0.052 4.692 4.640 0.000 0.000 0.248 80 D C -0.384 175.922 176.300 0.009 0.000 1.173 80 D CA -0.057 53.946 54.000 0.006 0.000 0.878 80 D CB -0.969 39.832 40.800 0.002 0.000 0.919 80 D HN -0.171 nan 8.370 nan 0.000 0.513 81 S N -0.559 115.150 115.700 0.015 0.000 3.866 81 S HA -0.194 4.277 4.470 0.000 0.000 0.427 81 S C -0.591 174.013 174.600 0.006 0.000 0.891 81 S CA 0.065 58.275 58.200 0.018 0.000 1.275 81 S CB -1.709 61.502 63.200 0.018 0.000 0.872 81 S HN 0.659 nan 8.310 nan 0.000 0.562 82 Q N 0.294 120.095 119.800 0.001 0.000 2.483 82 Q HA 0.471 4.811 4.340 0.000 0.000 0.245 82 Q C -0.761 175.231 176.000 -0.014 0.000 0.902 82 Q CA -0.317 55.482 55.803 -0.006 0.000 0.767 82 Q CB 1.910 30.646 28.738 -0.003 0.000 1.341 82 Q HN 0.581 nan 8.270 nan 0.000 0.453 83 L N 2.077 123.288 121.223 -0.021 0.000 2.326 83 L HA 0.474 4.814 4.340 0.000 0.000 0.278 83 L C -0.997 175.868 176.870 -0.010 0.000 1.092 83 L CA -0.348 54.475 54.840 -0.029 0.000 0.810 83 L CB 0.621 42.652 42.059 -0.046 0.000 1.153 83 L HN 0.709 nan 8.230 nan 0.000 0.439 84 C N 4.899 124.190 119.300 -0.015 0.000 2.316 84 C HA 0.469 4.929 4.460 0.000 0.000 0.324 84 C C -0.045 174.923 174.990 -0.037 0.000 1.226 84 C CA -0.997 58.011 59.018 -0.016 0.000 1.450 84 C CB 0.792 28.520 27.740 -0.020 0.000 2.123 84 C HN 0.485 nan 8.230 nan 0.000 0.454 85 V N 3.801 123.672 119.914 -0.071 0.000 2.370 85 V HA 0.529 4.649 4.120 0.000 0.000 0.279 85 V C 0.250 176.124 176.094 -0.368 0.000 1.029 85 V CA 0.174 62.360 62.300 -0.189 0.000 0.870 85 V CB 1.600 33.309 31.823 -0.190 0.000 0.984 85 V HN 0.947 nan 8.190 nan 0.000 0.451 86 T N 4.610 119.003 114.554 -0.268 0.000 2.809 86 T HA 0.811 5.161 4.350 0.000 0.000 0.284 86 T C 0.022 174.573 174.700 -0.247 0.000 0.992 86 T CA -0.062 61.888 62.100 -0.250 0.000 0.957 86 T CB 1.694 70.510 68.868 -0.088 0.000 0.942 86 T HN 0.976 nan 8.240 nan 0.000 0.439 87 A N 2.762 125.412 122.820 -0.282 0.000 2.566 87 A HA 0.893 5.213 4.320 0.000 0.000 0.291 87 A C 0.092 177.617 177.584 -0.098 0.000 1.278 87 A CA -0.731 51.206 52.037 -0.166 0.000 0.711 87 A CB 0.513 19.432 19.000 -0.134 0.000 1.332 87 A HN 0.691 nan 8.150 nan 0.000 0.478 88 I N -0.891 119.669 120.570 -0.015 0.000 4.056 88 I HA 0.204 4.374 4.170 0.000 0.000 0.232 88 I C 0.328 176.511 176.117 0.110 0.000 1.031 88 I CA 0.062 61.382 61.300 0.033 0.000 1.571 88 I CB -0.262 37.774 38.000 0.059 0.000 1.470 88 I HN 0.447 nan 8.210 nan 0.000 0.463 89 E N 1.416 121.730 120.200 0.191 0.000 2.232 89 E HA 0.658 5.008 4.350 0.000 0.000 0.265 89 E C -0.851 175.946 176.600 0.328 0.000 1.001 89 E CA -0.455 56.131 56.400 0.310 0.000 0.870 89 E CB 2.002 31.851 29.700 0.249 0.000 1.175 89 E HN 0.315 nan 8.360 nan 0.000 0.407 90 A N 0.970 124.012 122.820 0.370 0.000 2.430 90 A HA 0.762 5.082 4.320 0.000 0.000 0.300 90 A C -1.597 176.235 177.584 0.414 0.000 1.124 90 A CA -0.605 51.656 52.037 0.374 0.000 0.766 90 A CB 1.255 20.412 19.000 0.261 0.000 1.328 90 A HN 0.440 nan 8.150 nan 0.000 0.424 91 F N 0.970 121.095 119.950 0.292 0.000 2.588 91 F HA 0.656 5.183 4.527 0.000 0.000 0.318 91 F C -2.954 172.988 175.800 0.238 0.000 1.155 91 F CA -2.230 55.907 58.000 0.229 0.000 0.967 91 F CB 2.017 41.170 39.000 0.255 0.000 1.236 91 F HN 0.339 nan 8.300 nan 0.000 0.455 92 P HA 0.161 nan 4.420 nan 0.000 0.285 92 P C 1.153 177.700 177.300 -1.254 0.000 1.282 92 P CA -0.062 62.529 63.100 -0.848 0.000 0.778 92 P CB 0.759 32.137 31.700 -0.535 0.000 1.222 93 L N -0.422 120.268 121.223 -0.888 0.000 1.908 93 L HA -0.202 4.138 4.340 0.000 0.000 0.227 93 L C 1.700 178.318 176.870 -0.421 0.000 1.087 93 L CA 1.966 56.453 54.840 -0.589 0.000 0.797 93 L CB -0.718 41.118 42.059 -0.371 0.000 0.893 93 L HN 0.447 nan 8.230 nan 0.000 0.432 94 E N -2.106 117.982 120.200 -0.186 0.000 2.617 94 E HA -0.006 4.344 4.350 0.000 0.000 0.208 94 E C 1.714 178.396 176.600 0.136 0.000 0.888 94 E CA 0.609 57.063 56.400 0.089 0.000 1.485 94 E CB 0.481 30.228 29.700 0.078 0.000 1.482 94 E HN 0.389 nan 8.360 nan 0.000 0.813 95 S N 0.284 116.011 115.700 0.046 0.000 2.584 95 S HA -0.072 4.398 4.470 0.000 0.000 0.240 95 S C 1.407 176.126 174.600 0.199 0.000 0.975 95 S CA 0.468 58.720 58.200 0.085 0.000 0.949 95 S CB -0.182 63.040 63.200 0.037 0.000 0.761 95 S HN 0.199 nan 8.310 nan 0.000 0.536 96 F N 3.178 123.189 119.950 0.102 0.000 2.343 96 F HA 0.316 4.843 4.527 0.000 0.000 0.286 96 F C 1.303 177.284 175.800 0.301 0.000 1.057 96 F CA 0.341 58.476 58.000 0.225 0.000 1.365 96 F CB -0.331 38.835 39.000 0.276 0.000 1.114 96 F HN 0.258 nan 8.300 nan 0.000 0.545 97 S N 0.757 116.780 115.700 0.538 0.000 2.601 97 S HA 0.489 4.959 4.470 0.000 0.000 0.271 97 S C -0.697 173.904 174.600 0.002 0.000 1.305 97 S CA -0.631 57.592 58.200 0.038 0.000 1.022 97 S CB 1.387 64.414 63.200 -0.288 0.000 0.940 97 S HN 0.370 nan 8.310 nan 0.000 0.525 98 Q N 0.788 120.534 119.800 -0.091 0.000 2.356 98 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 98 Q C 0.254 176.211 176.000 -0.071 0.000 1.058 98 Q CA -0.689 55.076 55.803 -0.062 0.000 0.802 98 Q CB 2.169 30.862 28.738 -0.075 0.000 1.303 98 Q HN 0.813 nan 8.270 nan 0.000 0.444 99 E N 1.194 121.368 120.200 -0.043 0.000 2.085 99 E HA -0.215 4.135 4.350 0.000 0.000 0.194 99 E C 1.029 177.600 176.600 -0.049 0.000 0.994 99 E CA 1.047 57.422 56.400 -0.042 0.000 0.801 99 E CB 0.151 29.837 29.700 -0.022 0.000 0.743 99 E HN 0.503 nan 8.360 nan 0.000 0.453 100 N N 0.891 119.564 118.700 -0.045 0.000 2.166 100 N HA -0.130 4.610 4.740 0.000 0.000 0.186 100 N C 1.722 177.198 175.510 -0.057 0.000 1.019 100 N CA 0.938 53.961 53.050 -0.044 0.000 0.856 100 N CB -0.060 38.404 38.487 -0.038 0.000 0.993 100 N HN 0.183 nan 8.380 nan 0.000 0.426 101 I N 1.336 121.862 120.570 -0.074 0.000 2.830 101 I HA -0.099 4.071 4.170 0.000 0.000 0.263 101 I C 1.795 177.855 176.117 -0.095 0.000 1.230 101 I CA 0.854 62.101 61.300 -0.088 0.000 1.480 101 I CB -0.482 37.449 38.000 -0.115 0.000 1.095 101 I HN 0.116 nan 8.210 nan 0.000 0.455 102 K N 0.538 120.881 120.400 -0.095 0.000 2.099 102 K HA 0.028 4.348 4.320 0.000 0.000 0.203 102 K C 1.797 178.354 176.600 -0.071 0.000 1.047 102 K CA 0.476 56.704 56.287 -0.099 0.000 0.963 102 K CB -0.013 32.419 32.500 -0.113 0.000 0.759 102 K HN 0.209 nan 8.250 nan 0.000 0.451 103 N N 1.696 120.363 118.700 -0.056 0.000 2.149 103 N HA -0.162 4.578 4.740 0.000 0.000 0.188 103 N C 1.949 177.436 175.510 -0.039 0.000 1.019 103 N CA 1.111 54.137 53.050 -0.042 0.000 0.857 103 N CB -0.312 38.155 38.487 -0.033 0.000 0.997 103 N HN 0.126 nan 8.380 nan 0.000 0.426 104 L N 0.843 122.040 121.223 -0.043 0.000 1.971 104 L HA -0.196 4.144 4.340 0.000 0.000 0.215 104 L C 2.373 179.221 176.870 -0.037 0.000 1.072 104 L CA 1.326 56.143 54.840 -0.039 0.000 0.758 104 L CB -0.638 41.395 42.059 -0.042 0.000 0.889 104 L HN 0.122 nan 8.230 nan 0.000 0.433 105 L N -0.876 120.320 121.223 -0.045 0.000 2.131 105 L HA -0.096 4.244 4.340 0.000 0.000 0.206 105 L C 2.917 179.765 176.870 -0.037 0.000 1.087 105 L CA 0.797 55.612 54.840 -0.042 0.000 0.767 105 L CB -0.777 41.251 42.059 -0.051 0.000 0.917 105 L HN 0.235 nan 8.230 nan 0.000 0.441 106 A N 0.561 123.356 122.820 -0.041 0.000 1.873 106 A HA -0.276 4.044 4.320 0.000 0.000 0.218 106 A C 2.167 179.736 177.584 -0.025 0.000 1.193 106 A CA 2.108 54.125 52.037 -0.034 0.000 0.629 106 A CB -0.598 18.380 19.000 -0.036 0.000 0.826 106 A HN 0.471 nan 8.150 nan 0.000 0.447 107 E N -0.528 119.658 120.200 -0.024 0.000 2.110 107 E HA -0.107 4.244 4.350 0.000 0.000 0.193 107 E C 2.204 178.794 176.600 -0.017 0.000 0.988 107 E CA 0.895 57.284 56.400 -0.018 0.000 0.804 107 E CB -0.303 29.387 29.700 -0.018 0.000 0.745 107 E HN 0.635 nan 8.360 nan 0.000 0.458 108 A N 1.423 124.231 122.820 -0.019 0.000 2.125 108 A HA -0.163 4.157 4.320 0.000 0.000 0.219 108 A C 1.801 179.375 177.584 -0.015 0.000 1.156 108 A CA 0.998 53.025 52.037 -0.017 0.000 0.671 108 A CB -0.115 18.873 19.000 -0.020 0.000 0.794 108 A HN -0.021 nan 8.150 nan 0.000 0.459 109 K N 0.521 120.911 120.400 -0.016 0.000 2.103 109 K HA -0.045 4.275 4.320 0.000 0.000 0.204 109 K C 1.608 178.202 176.600 -0.010 0.000 1.052 109 K CA 1.325 57.604 56.287 -0.013 0.000 0.945 109 K CB -0.359 32.132 32.500 -0.015 0.000 0.722 109 K HN 0.546 nan 8.250 nan 0.000 0.443 110 K N 1.016 121.410 120.400 -0.009 0.000 2.209 110 K HA -0.026 4.294 4.320 0.000 0.000 0.204 110 K C 1.473 178.069 176.600 -0.006 0.000 1.048 110 K CA 0.825 57.108 56.287 -0.007 0.000 0.940 110 K CB -0.044 32.452 32.500 -0.007 0.000 0.729 110 K HN 0.137 nan 8.250 nan 0.000 0.451 111 N N 0.518 119.213 118.700 -0.008 0.000 2.463 111 N HA -0.055 4.685 4.740 0.000 0.000 0.181 111 N C 1.542 177.049 175.510 -0.007 0.000 1.078 111 N CA 0.595 53.640 53.050 -0.007 0.000 0.902 111 N CB 0.282 38.763 38.487 -0.008 0.000 0.970 111 N HN -0.020 nan 8.380 nan 0.000 0.451 112 V N 1.152 121.061 119.914 -0.007 0.000 2.591 112 V HA -0.141 3.979 4.120 0.000 0.000 0.249 112 V C 2.469 178.560 176.094 -0.004 0.000 1.053 112 V CA 1.571 63.868 62.300 -0.006 0.000 1.068 112 V CB -0.654 31.165 31.823 -0.007 0.000 0.689 112 V HN 0.361 nan 8.190 nan 0.000 0.462 113 S N 0.349 116.046 115.700 -0.004 0.000 2.382 113 S HA -0.197 4.273 4.470 0.000 0.000 0.228 113 S C 2.035 176.633 174.600 -0.002 0.000 1.027 113 S CA 1.698 59.897 58.200 -0.002 0.000 0.991 113 S CB -0.580 62.619 63.200 -0.002 0.000 0.823 113 S HN 0.521 nan 8.310 nan 0.000 0.469 114 S N 1.842 117.540 115.700 -0.003 0.000 2.383 114 S HA 0.069 4.539 4.470 0.000 0.000 0.227 114 S C 1.307 175.905 174.600 -0.003 0.000 1.026 114 S CA 0.594 58.792 58.200 -0.003 0.000 0.981 114 S CB -0.395 62.802 63.200 -0.004 0.000 0.818 114 S HN 0.582 nan 8.310 nan 0.000 0.472 115 S N 1.824 117.522 115.700 -0.004 0.000 2.617 115 S HA 0.083 4.553 4.470 0.000 0.000 0.255 115 S C 0.095 174.693 174.600 -0.002 0.000 1.318 115 S CA -0.507 57.691 58.200 -0.003 0.000 0.978 115 S CB 0.082 63.279 63.200 -0.004 0.000 0.961 115 S HN 0.338 nan 8.310 nan 0.000 0.582 116 D N 0.982 121.381 120.400 -0.002 0.000 2.525 116 D HA 0.101 4.741 4.640 0.000 0.000 0.235 116 D C 1.082 177.381 176.300 -0.001 0.000 1.137 116 D CA 0.244 54.243 54.000 -0.001 0.000 0.868 116 D CB 0.665 41.465 40.800 -0.001 0.000 1.180 116 D HN 0.550 nan 8.370 nan 0.000 0.465 117 A N 4.514 127.333 122.820 -0.000 0.000 1.948 117 A HA -0.253 4.067 4.320 0.000 0.000 0.220 117 A C 2.032 179.616 177.584 0.000 0.000 1.177 117 A CA 1.136 53.173 52.037 -0.000 0.000 0.636 117 A CB -0.118 18.883 19.000 0.001 0.000 0.815 117 A HN 0.423 nan 8.150 nan 0.000 0.449 118 R N 0.095 120.595 120.500 0.000 0.000 2.133 118 R HA -0.171 4.169 4.340 0.000 0.000 0.247 118 R C 1.566 177.866 176.300 0.000 0.000 1.151 118 R CA 1.868 57.968 56.100 0.001 0.000 0.971 118 R CB -0.669 29.631 30.300 0.000 0.000 0.866 118 R HN 0.792 nan 8.270 nan 0.000 0.447 119 E N -0.503 119.696 120.200 -0.001 0.000 2.364 119 E HA 0.137 4.487 4.350 0.000 0.000 0.196 119 E C 1.690 178.289 176.600 -0.002 0.000 0.990 119 E CA 0.455 56.855 56.400 -0.002 0.000 0.886 119 E CB 0.194 29.892 29.700 -0.003 0.000 0.866 119 E HN 0.258 nan 8.360 nan 0.000 0.493 120 A N 1.463 124.282 122.820 -0.002 0.000 2.066 120 A HA 0.076 4.396 4.320 0.000 0.000 0.218 120 A C 2.320 179.904 177.584 -0.000 0.000 1.157 120 A CA 1.127 53.163 52.037 -0.002 0.000 0.670 120 A CB -0.312 18.687 19.000 -0.001 0.000 0.804 120 A HN 0.249 nan 8.150 nan 0.000 0.453 121 A N 0.393 123.213 122.820 0.000 0.000 1.908 121 A HA -0.195 4.125 4.320 0.000 0.000 0.218 121 A C 1.860 179.445 177.584 0.001 0.000 1.181 121 A CA 1.660 53.697 52.037 0.001 0.000 0.627 121 A CB -0.451 18.550 19.000 0.002 0.000 0.818 121 A HN 0.632 nan 8.150 nan 0.000 0.445 122 E N -0.378 119.822 120.200 0.001 0.000 2.285 122 E HA 0.064 4.414 4.350 0.000 0.000 0.194 122 E C 2.159 178.758 176.600 -0.001 0.000 0.997 122 E CA 0.522 56.922 56.400 0.000 0.000 0.845 122 E CB -0.195 29.504 29.700 -0.000 0.000 0.782 122 E HN 0.632 nan 8.360 nan 0.000 0.491 123 A N 1.710 124.529 122.820 -0.002 0.000 1.898 123 A HA -0.069 4.251 4.320 0.000 0.000 0.216 123 A C 2.434 180.018 177.584 -0.001 0.000 1.181 123 A CA 1.455 53.490 52.037 -0.003 0.000 0.620 123 A CB -0.552 18.446 19.000 -0.004 0.000 0.819 123 A HN 0.282 nan 8.150 nan 0.000 0.442 124 A N 0.062 122.883 122.820 0.001 0.000 1.940 124 A HA -0.120 4.200 4.320 0.000 0.000 0.219 124 A C 2.045 179.632 177.584 0.006 0.000 1.176 124 A CA 1.619 53.658 52.037 0.003 0.000 0.631 124 A CB -0.639 18.364 19.000 0.004 0.000 0.814 124 A HN 0.531 nan 8.150 nan 0.000 0.446 125 I N -0.955 119.619 120.570 0.006 0.000 2.546 125 I HA -0.236 3.934 4.170 0.000 0.000 0.255 125 I C 2.615 178.739 176.117 0.011 0.000 1.163 125 I CA 1.033 62.338 61.300 0.009 0.000 1.457 125 I CB -0.365 37.639 38.000 0.007 0.000 1.092 125 I HN 0.444 nan 8.210 nan 0.000 0.434 126 Q N 0.259 120.062 119.800 0.005 0.000 2.096 126 Q HA -0.096 4.244 4.340 0.000 0.000 0.197 126 Q C 2.478 178.479 176.000 0.001 0.000 0.964 126 Q CA 1.124 56.926 55.803 -0.000 0.000 0.838 126 Q CB -0.046 28.687 28.738 -0.009 0.000 0.906 126 Q HN 0.327 nan 8.270 nan 0.000 0.444 127 V N 1.904 121.819 119.914 0.002 0.000 2.231 127 V HA -0.357 3.763 4.120 0.000 0.000 0.250 127 V C 2.017 178.119 176.094 0.013 0.000 1.058 127 V CA 2.332 64.635 62.300 0.004 0.000 1.022 127 V CB -0.748 31.078 31.823 0.004 0.000 0.640 127 V HN 0.399 nan 8.190 nan 0.000 0.445 128 E N -0.058 120.154 120.200 0.021 0.000 2.033 128 E HA -0.221 4.129 4.350 0.000 0.000 0.199 128 E C 2.220 178.852 176.600 0.054 0.000 1.011 128 E CA 1.870 58.290 56.400 0.034 0.000 0.815 128 E CB -0.437 29.282 29.700 0.032 0.000 0.755 128 E HN 0.482 nan 8.360 nan 0.000 0.451 129 V N 1.677 121.627 119.914 0.060 0.000 2.332 129 V HA -0.271 3.849 4.120 0.000 0.000 0.248 129 V C 2.362 178.493 176.094 0.062 0.000 1.055 129 V CA 1.589 63.949 62.300 0.100 0.000 1.038 129 V CB -0.570 31.299 31.823 0.077 0.000 0.651 129 V HN 0.251 nan 8.190 nan 0.000 0.450 130 L N -0.418 120.810 121.223 0.009 0.000 2.056 130 L HA -0.164 4.176 4.340 0.000 0.000 0.207 130 L C 2.613 179.482 176.870 -0.001 0.000 1.078 130 L CA 1.649 56.473 54.840 -0.027 0.000 0.749 130 L CB -0.700 41.338 42.059 -0.035 0.000 0.901 130 L HN 0.360 nan 8.230 nan 0.000 0.433 131 E N 0.219 120.431 120.200 0.021 0.000 2.085 131 E HA -0.211 4.139 4.350 0.000 0.000 0.194 131 E C 1.855 178.490 176.600 0.058 0.000 0.994 131 E CA 1.171 57.589 56.400 0.030 0.000 0.801 131 E CB -0.188 29.529 29.700 0.029 0.000 0.743 131 E HN 0.491 nan 8.360 nan 0.000 0.453 132 N N 0.756 119.515 118.700 0.098 0.000 2.309 132 N HA -0.106 4.635 4.740 0.000 0.000 0.182 132 N C 1.896 177.535 175.510 0.215 0.000 1.018 132 N CA 0.718 53.864 53.050 0.161 0.000 0.876 132 N CB -0.062 38.556 38.487 0.218 0.000 0.972 132 N HN 0.213 nan 8.380 nan 0.000 0.434 133 L N 1.120 122.422 121.223 0.131 0.000 2.141 133 L HA -0.151 4.189 4.340 0.000 0.000 0.209 133 L C 2.287 179.182 176.870 0.041 0.000 1.094 133 L CA 1.022 55.878 54.840 0.026 0.000 0.763 133 L CB -0.327 41.628 42.059 -0.172 0.000 0.908 133 L HN 0.154 nan 8.230 nan 0.000 0.437 134 Q N -0.330 119.492 119.800 0.037 0.000 2.123 134 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 134 Q C 2.424 178.457 176.000 0.056 0.000 0.966 134 Q CA 1.726 57.548 55.803 0.032 0.000 0.845 134 Q CB -0.108 28.642 28.738 0.019 0.000 0.907 134 Q HN 0.589 nan 8.270 nan 0.000 0.439 135 S N -0.146 115.599 115.700 0.075 0.000 2.481 135 S HA -0.053 4.417 4.470 0.000 0.000 0.231 135 S C 1.962 176.620 174.600 0.096 0.000 0.996 135 S CA 0.689 58.934 58.200 0.075 0.000 0.942 135 S CB -0.260 62.984 63.200 0.073 0.000 0.768 135 S HN 0.116 nan 8.310 nan 0.000 0.520 136 V N 2.054 122.052 119.914 0.141 0.000 2.626 136 V HA -0.052 4.068 4.120 0.000 0.000 0.252 136 V C 2.384 178.558 176.094 0.133 0.000 1.067 136 V CA 1.256 63.663 62.300 0.179 0.000 1.081 136 V CB -0.949 31.061 31.823 0.312 0.000 0.686 136 V HN 0.483 nan 8.190 nan 0.000 0.468 137 L N -0.465 120.819 121.223 0.102 0.000 2.079 137 L HA -0.149 4.192 4.340 0.000 0.000 0.210 137 L C 1.493 178.396 176.870 0.055 0.000 1.081 137 L CA 1.262 56.146 54.840 0.074 0.000 0.752 137 L CB -0.661 41.428 42.059 0.051 0.000 0.896 137 L HN 0.364 nan 8.230 nan 0.000 0.433 138 K N 0.000 120.431 120.400 0.051 0.000 2.780 138 K HA 0.000 4.320 4.320 0.000 0.000 0.191 138 K CA 0.000 56.310 56.287 0.038 0.000 0.838 138 K CB 0.000 32.522 32.500 0.036 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543