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 1hbs_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.144 176.094 0.083 0.000 1.182 1 V CA 0.000 62.351 62.300 0.086 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 H N 3.668 122.734 119.070 -0.006 0.000 3.079 2 H HA 0.720 5.276 4.556 -0.000 0.000 0.356 2 H C -1.252 174.069 175.328 -0.011 0.000 1.221 2 H CA -0.568 55.473 56.048 -0.011 0.000 1.185 2 H CB 2.975 32.731 29.762 -0.009 0.000 1.882 2 H HN 0.420 nan 8.280 nan 0.000 0.543 3 L N 0.660 121.913 121.223 0.051 0.000 2.260 3 L HA 0.551 4.891 4.340 -0.000 0.000 0.265 3 L C 0.615 177.500 176.870 0.026 0.000 1.015 3 L CA -0.936 53.916 54.840 0.022 0.000 0.826 3 L CB 2.022 44.075 42.059 -0.011 0.000 1.373 3 L HN 0.577 nan 8.230 nan 0.000 0.450 4 T N -2.626 111.934 114.554 0.009 0.000 2.887 4 T HA 0.436 4.785 4.350 -0.000 0.000 0.288 4 T C -2.246 172.447 174.700 -0.012 0.000 1.021 4 T CA -1.992 60.110 62.100 0.004 0.000 1.000 4 T CB 2.036 70.906 68.868 0.004 0.000 1.034 4 T HN 0.362 nan 8.240 nan 0.000 0.467 5 P HA 0.014 nan 4.420 nan 0.000 0.230 5 P C 1.614 178.901 177.300 -0.023 0.000 1.158 5 P CA 0.284 63.371 63.100 -0.021 0.000 0.769 5 P CB -0.183 31.506 31.700 -0.018 0.000 0.807 6 V N 0.690 120.593 119.914 -0.018 0.000 2.216 6 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 6 V C 2.611 178.690 176.094 -0.025 0.000 1.044 6 V CA 1.975 64.264 62.300 -0.018 0.000 0.995 6 V CB -1.322 30.492 31.823 -0.014 0.000 0.633 6 V HN 0.051 nan 8.190 nan 0.000 0.446 7 E N 0.515 120.699 120.200 -0.028 0.000 2.007 7 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 7 E C 2.142 178.707 176.600 -0.058 0.000 0.999 7 E CA 1.724 58.102 56.400 -0.036 0.000 0.811 7 E CB -0.685 29.001 29.700 -0.024 0.000 0.762 7 E HN 0.589 nan 8.360 nan 0.000 0.450 8 K N 0.408 120.776 120.400 -0.054 0.000 2.207 8 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 8 K C 2.175 178.723 176.600 -0.086 0.000 1.046 8 K CA 1.858 58.103 56.287 -0.070 0.000 0.929 8 K CB -0.205 32.263 32.500 -0.054 0.000 0.720 8 K HN -0.051 nan 8.250 nan 0.000 0.463 9 S N -0.908 114.751 115.700 -0.068 0.000 2.404 9 S HA 0.118 4.588 4.470 -0.000 0.000 0.223 9 S C 1.791 176.362 174.600 -0.048 0.000 1.040 9 S CA 0.516 58.685 58.200 -0.052 0.000 0.957 9 S CB -0.107 63.074 63.200 -0.033 0.000 0.826 9 S HN 0.543 nan 8.310 nan 0.000 0.491 10 A N 1.450 124.237 122.820 -0.055 0.000 1.865 10 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 10 A C 2.175 179.717 177.584 -0.070 0.000 1.191 10 A CA 1.738 53.755 52.037 -0.033 0.000 0.623 10 A CB -1.275 17.715 19.000 -0.017 0.000 0.826 10 A HN 0.293 nan 8.150 nan 0.000 0.444 11 V N -0.763 118.981 119.914 -0.284 0.000 2.259 11 V HA -0.343 3.777 4.120 -0.000 0.000 0.245 11 V C 2.632 178.727 176.094 0.002 0.000 1.024 11 V CA 2.783 64.743 62.300 -0.567 0.000 1.022 11 V CB -1.057 30.497 31.823 -0.448 0.000 0.663 11 V HN 0.608 nan 8.190 nan 0.000 0.480 12 T N -1.038 113.483 114.554 -0.055 0.000 3.051 12 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 12 T C 1.434 176.173 174.700 0.064 0.000 1.127 12 T CA 1.210 63.309 62.100 -0.001 0.000 1.107 12 T CB -0.132 68.675 68.868 -0.100 0.000 0.898 12 T HN 0.604 nan 8.240 nan 0.000 0.517 13 A N 1.244 124.098 122.820 0.057 0.000 1.938 13 A HA 0.253 4.572 4.320 -0.000 0.000 0.207 13 A C 1.889 179.534 177.584 0.102 0.000 1.292 13 A CA 0.383 52.456 52.037 0.061 0.000 0.700 13 A CB -0.436 18.581 19.000 0.029 0.000 0.947 13 A HN 0.469 nan 8.150 nan 0.000 0.476 14 L N -2.877 118.402 121.223 0.093 0.000 2.456 14 L HA 0.055 4.395 4.340 -0.000 0.000 0.224 14 L C 1.782 178.668 176.870 0.027 0.000 1.148 14 L CA 0.864 55.720 54.840 0.027 0.000 0.825 14 L CB -1.518 40.551 42.059 0.017 0.000 0.937 14 L HN 0.490 nan 8.230 nan 0.000 0.450 15 W N 1.578 122.922 121.300 0.072 0.000 2.321 15 W HA -0.074 4.585 4.660 -0.000 0.000 0.306 15 W C 2.512 179.097 176.519 0.110 0.000 1.217 15 W CA 2.798 60.236 57.345 0.155 0.000 1.257 15 W CB -0.563 28.983 29.460 0.144 0.000 1.145 15 W HN 0.384 nan 8.180 nan 0.000 0.509 16 G N 0.867 109.921 108.800 0.423 0.000 2.808 16 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.225 16 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.225 16 G C 1.200 176.260 174.900 0.265 0.000 1.210 16 G CA 1.744 47.010 45.100 0.277 0.000 0.777 16 G HN 0.186 nan 8.290 nan 0.000 0.640 17 K N 0.456 120.971 120.400 0.193 0.000 2.687 17 K HA 0.202 4.521 4.320 -0.000 0.000 0.197 17 K C 0.152 176.997 176.600 0.408 0.000 1.018 17 K CA -0.119 56.334 56.287 0.277 0.000 1.035 17 K CB -0.435 32.250 32.500 0.309 0.000 0.834 17 K HN 0.235 nan 8.250 nan 0.000 0.496 18 V N 2.120 122.255 119.914 0.369 0.000 2.385 18 V HA 0.085 4.205 4.120 -0.000 0.000 0.269 18 V C 0.091 176.334 176.094 0.250 0.000 1.043 18 V CA -1.104 61.357 62.300 0.269 0.000 0.906 18 V CB 0.713 32.384 31.823 -0.254 0.000 0.995 18 V HN 0.260 nan 8.190 nan 0.000 0.467 19 N N 5.148 123.922 118.700 0.123 0.000 2.462 19 N HA 0.176 4.915 4.740 -0.000 0.000 0.242 19 N C 0.817 176.388 175.510 0.103 0.000 1.010 19 N CA -0.135 52.986 53.050 0.119 0.000 0.939 19 N CB 1.637 40.157 38.487 0.054 0.000 1.127 19 N HN 0.295 nan 8.380 nan 0.000 0.509 20 V N 3.426 123.462 119.914 0.203 0.000 2.233 20 V HA -0.358 3.761 4.120 -0.000 0.000 0.252 20 V C 1.428 177.584 176.094 0.103 0.000 1.063 20 V CA 2.300 64.734 62.300 0.223 0.000 1.032 20 V CB -0.527 31.453 31.823 0.262 0.000 0.645 20 V HN 0.629 nan 8.190 nan 0.000 0.446 21 D N -0.290 120.152 120.400 0.070 0.000 2.126 21 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 21 D C 2.194 178.496 176.300 0.004 0.000 1.001 21 D CA 2.012 56.034 54.000 0.037 0.000 0.841 21 D CB -0.323 40.501 40.800 0.041 0.000 0.949 21 D HN 0.800 nan 8.370 nan 0.000 0.446 22 E N 0.312 120.507 120.200 -0.008 0.000 2.190 22 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 22 E C 1.926 178.475 176.600 -0.085 0.000 0.978 22 E CA 0.295 56.677 56.400 -0.031 0.000 0.839 22 E CB 0.075 29.767 29.700 -0.014 0.000 0.787 22 E HN 0.014 nan 8.360 nan 0.000 0.473 23 V N 1.150 120.998 119.914 -0.110 0.000 2.407 23 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 23 V C 2.342 178.350 176.094 -0.143 0.000 1.055 23 V CA 2.015 64.193 62.300 -0.205 0.000 1.049 23 V CB -0.458 31.211 31.823 -0.256 0.000 0.662 23 V HN 0.560 nan 8.190 nan 0.000 0.455 24 G N -0.448 108.310 108.800 -0.071 0.000 2.408 24 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.215 24 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.215 24 G C 1.548 176.406 174.900 -0.070 0.000 1.156 24 G CA 0.663 45.720 45.100 -0.072 0.000 0.793 24 G HN 0.578 nan 8.290 nan 0.000 0.535 25 G N -0.194 108.575 108.800 -0.050 0.000 2.625 25 G HA2 0.014 3.974 3.960 -0.000 0.000 0.214 25 G HA3 0.014 3.974 3.960 -0.000 0.000 0.214 25 G C 1.460 176.328 174.900 -0.054 0.000 1.132 25 G CA 0.663 45.739 45.100 -0.041 0.000 0.782 25 G HN 0.410 nan 8.290 nan 0.000 0.538 26 E N -0.092 120.061 120.200 -0.078 0.000 2.175 26 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 26 E C 2.856 179.394 176.600 -0.103 0.000 0.934 26 E CA 0.537 56.885 56.400 -0.086 0.000 0.870 26 E CB 0.138 29.776 29.700 -0.104 0.000 0.838 26 E HN 0.273 nan 8.360 nan 0.000 0.474 27 A N 1.825 124.567 122.820 -0.130 0.000 1.877 27 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 27 A C 2.175 179.704 177.584 -0.091 0.000 1.186 27 A CA 1.128 53.089 52.037 -0.126 0.000 0.620 27 A CB -0.708 18.193 19.000 -0.166 0.000 0.822 27 A HN 0.244 nan 8.150 nan 0.000 0.443 28 L N 0.440 121.608 121.223 -0.091 0.000 2.013 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 28 L C 2.384 179.215 176.870 -0.066 0.000 1.073 28 L CA 2.476 57.274 54.840 -0.070 0.000 0.753 28 L CB -1.393 40.625 42.059 -0.067 0.000 0.890 28 L HN 0.343 nan 8.230 nan 0.000 0.432 29 G N -0.868 107.889 108.800 -0.072 0.000 2.514 29 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 29 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 29 G C 1.523 176.378 174.900 -0.074 0.000 1.198 29 G CA 0.963 46.021 45.100 -0.071 0.000 0.780 29 G HN 0.390 nan 8.290 nan 0.000 0.565 30 R N -0.184 120.269 120.500 -0.078 0.000 2.307 30 R HA 0.245 4.584 4.340 -0.000 0.000 0.199 30 R C 2.145 178.407 176.300 -0.064 0.000 1.000 30 R CA 0.107 56.156 56.100 -0.085 0.000 1.023 30 R CB -0.772 29.470 30.300 -0.097 0.000 0.908 30 R HN 0.421 nan 8.270 nan 0.000 0.473 31 L N 0.029 121.233 121.223 -0.032 0.000 1.973 31 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 31 L C 1.517 178.362 176.870 -0.040 0.000 1.073 31 L CA 1.696 56.544 54.840 0.013 0.000 0.746 31 L CB -0.436 41.649 42.059 0.043 0.000 0.891 31 L HN 0.084 nan 8.230 nan 0.000 0.433 32 L N -1.366 119.826 121.223 -0.051 0.000 2.127 32 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 32 L C 2.225 179.033 176.870 -0.102 0.000 1.089 32 L CA 1.089 55.898 54.840 -0.052 0.000 0.757 32 L CB -0.643 41.400 42.059 -0.027 0.000 0.899 32 L HN 0.141 nan 8.230 nan 0.000 0.434 33 V N -2.274 117.569 119.914 -0.119 0.000 2.795 33 V HA -0.023 4.097 4.120 -0.000 0.000 0.243 33 V C 1.905 177.871 176.094 -0.214 0.000 1.069 33 V CA 0.765 62.986 62.300 -0.132 0.000 1.089 33 V CB 0.766 32.518 31.823 -0.117 0.000 0.756 33 V HN 0.161 nan 8.190 nan 0.000 0.471 34 V N -1.948 117.813 119.914 -0.256 0.000 2.992 34 V HA 0.106 4.226 4.120 -0.000 0.000 0.250 34 V C 0.544 176.108 176.094 -0.883 0.000 1.090 34 V CA 0.787 62.778 62.300 -0.515 0.000 1.101 34 V CB -0.233 31.351 31.823 -0.398 0.000 0.743 34 V HN 0.527 nan 8.190 nan 0.000 0.468 35 Y N 0.422 120.469 120.300 -0.422 0.000 2.658 35 Y HA 0.406 4.956 4.550 -0.000 0.000 0.362 35 Y C -1.772 173.368 175.900 -1.265 0.000 1.017 35 Y CA -3.351 54.157 58.100 -0.985 0.000 1.134 35 Y CB 0.626 38.730 38.460 -0.593 0.000 1.144 35 Y HN 0.168 nan 8.280 nan 0.000 0.655 36 P HA -0.243 nan 4.420 nan 0.000 0.219 36 P C 0.970 178.163 177.300 -0.179 0.000 1.147 36 P CA 1.881 64.757 63.100 -0.373 0.000 0.821 36 P CB -0.152 31.460 31.700 -0.147 0.000 0.771 37 W N -0.754 120.598 121.300 0.087 0.000 3.290 37 W HA 0.237 4.897 4.660 -0.001 0.000 0.287 37 W C 1.193 177.735 176.519 0.039 0.000 1.288 37 W CA 0.743 58.103 57.345 0.026 0.000 1.725 37 W CB -1.886 27.575 29.460 0.001 0.000 1.103 37 W HN -0.095 nan 8.180 nan 0.000 0.670 38 T N -2.590 111.836 114.554 -0.214 0.000 3.088 38 T HA -0.045 4.304 4.350 -0.000 0.000 0.259 38 T C 1.480 176.339 174.700 0.264 0.000 1.122 38 T CA 0.864 63.048 62.100 0.140 0.000 1.095 38 T CB -0.307 68.618 68.868 0.096 0.000 0.930 38 T HN 0.363 nan 8.240 nan 0.000 0.508 39 Q N 0.967 120.837 119.800 0.116 0.000 2.217 39 Q HA -0.234 4.105 4.340 -0.000 0.000 0.209 39 Q C 2.221 178.259 176.000 0.063 0.000 0.988 39 Q CA 1.793 57.723 55.803 0.211 0.000 0.878 39 Q CB -0.404 28.408 28.738 0.123 0.000 0.909 39 Q HN 0.585 nan 8.270 nan 0.000 0.424 40 R N 0.639 121.051 120.500 -0.147 0.000 2.366 40 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 40 R C 1.240 177.166 176.300 -0.623 0.000 1.064 40 R CA 2.467 58.283 56.100 -0.473 0.000 0.925 40 R CB -0.916 28.873 30.300 -0.852 0.000 0.952 40 R HN 0.346 nan 8.270 nan 0.000 0.444 41 F N -1.150 118.491 119.950 -0.516 0.000 2.797 41 F HA 0.224 4.751 4.527 0.000 0.000 0.302 41 F C 0.018 174.828 175.800 -1.650 0.000 1.130 41 F CA -0.291 57.066 58.000 -1.072 0.000 1.387 41 F CB 0.308 38.592 39.000 -1.193 0.000 1.107 41 F HN -0.076 nan 8.300 nan 0.000 0.577 42 F N -0.046 119.746 119.950 -0.264 0.000 2.627 42 F HA 0.233 4.759 4.527 -0.001 0.000 0.344 42 F C 0.521 176.156 175.800 -0.274 0.000 1.505 42 F CA -1.679 55.910 58.000 -0.685 0.000 1.111 42 F CB -0.536 37.293 39.000 -1.952 0.000 1.585 42 F HN 0.062 nan 8.300 nan 0.000 0.582 43 E N -1.175 119.032 120.200 0.012 0.000 2.336 43 E HA 0.200 4.550 4.350 -0.000 0.000 0.214 43 E C 0.698 177.415 176.600 0.195 0.000 1.144 43 E CA 0.170 56.653 56.400 0.138 0.000 1.294 43 E CB 0.628 30.365 29.700 0.062 0.000 1.263 43 E HN 0.326 nan 8.360 nan 0.000 0.439 44 S N -0.115 115.786 115.700 0.335 0.000 2.620 44 S HA 0.108 4.578 4.470 -0.000 0.000 0.234 44 S C 1.229 176.269 174.600 0.733 0.000 1.064 44 S CA -0.231 58.284 58.200 0.526 0.000 0.920 44 S CB -0.336 63.237 63.200 0.623 0.000 0.826 44 S HN 0.468 nan 8.310 nan 0.000 0.557 45 F N 2.248 122.280 119.950 0.137 0.000 2.546 45 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 45 F C 1.750 177.590 175.800 0.066 0.000 1.120 45 F CA 0.264 58.325 58.000 0.102 0.000 1.456 45 F CB -0.067 39.012 39.000 0.132 0.000 1.088 45 F HN 0.582 nan 8.300 nan 0.000 0.572 46 G N 0.102 109.033 108.800 0.218 0.000 2.428 46 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.202 46 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.202 46 G C -1.482 173.485 174.900 0.111 0.000 1.247 46 G CA -0.739 44.428 45.100 0.111 0.000 1.020 46 G HN 0.023 nan 8.290 nan 0.000 0.529 47 D N 0.762 121.206 120.400 0.074 0.000 2.339 47 D HA 0.490 5.130 4.640 -0.000 0.000 0.256 47 D C 0.977 177.314 176.300 0.063 0.000 1.214 47 D CA 0.097 54.132 54.000 0.058 0.000 0.877 47 D CB 0.662 41.483 40.800 0.035 0.000 1.111 47 D HN 0.408 nan 8.370 nan 0.000 0.478 48 L N 2.529 123.792 121.223 0.067 0.000 3.229 48 L HA 0.056 4.395 4.340 -0.000 0.000 0.286 48 L C 1.910 178.801 176.870 0.035 0.000 1.239 48 L CA -0.153 54.721 54.840 0.057 0.000 1.035 48 L CB 0.373 42.479 42.059 0.078 0.000 1.408 48 L HN 0.266 nan 8.230 nan 0.000 0.593 49 S N -1.199 114.520 115.700 0.032 0.000 2.537 49 S HA -0.005 4.465 4.470 -0.000 0.000 0.240 49 S C 0.822 175.428 174.600 0.009 0.000 0.981 49 S CA 0.777 58.990 58.200 0.022 0.000 0.948 49 S CB -0.718 62.494 63.200 0.019 0.000 0.759 49 S HN 0.486 nan 8.310 nan 0.000 0.531 50 T N -3.418 111.137 114.554 0.003 0.000 2.886 50 T HA 0.417 4.766 4.350 -0.000 0.000 0.330 50 T C -2.792 171.898 174.700 -0.016 0.000 1.488 50 T CA -1.329 60.766 62.100 -0.009 0.000 1.054 50 T CB 1.626 70.489 68.868 -0.009 0.000 1.348 50 T HN -0.210 nan 8.240 nan 0.000 0.489 51 P HA -0.230 nan 4.420 nan 0.000 0.219 51 P C 0.926 178.206 177.300 -0.033 0.000 1.161 51 P CA 1.562 64.637 63.100 -0.041 0.000 0.909 51 P CB 0.009 31.678 31.700 -0.050 0.000 0.793 52 D N -0.470 119.915 120.400 -0.026 0.000 2.149 52 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 52 D C 2.122 178.414 176.300 -0.014 0.000 0.990 52 D CA 1.633 55.620 54.000 -0.021 0.000 0.839 52 D CB -0.454 40.336 40.800 -0.016 0.000 0.948 52 D HN 0.144 nan 8.370 nan 0.000 0.460 53 A N 0.857 123.671 122.820 -0.010 0.000 1.840 53 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 53 A C 2.477 180.060 177.584 -0.002 0.000 1.198 53 A CA 1.743 53.780 52.037 -0.001 0.000 0.608 53 A CB -0.942 18.064 19.000 0.011 0.000 0.839 53 A HN 0.111 nan 8.150 nan 0.000 0.443 54 V N -0.181 119.730 119.914 -0.006 0.000 2.258 54 V HA -0.453 3.667 4.120 -0.000 0.000 0.252 54 V C 2.438 178.522 176.094 -0.018 0.000 1.039 54 V CA 2.519 64.811 62.300 -0.012 0.000 1.060 54 V CB -1.257 30.548 31.823 -0.031 0.000 0.690 54 V HN 0.531 nan 8.190 nan 0.000 0.482 55 M N 0.869 120.453 119.600 -0.028 0.000 2.337 55 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 55 M C 1.950 178.235 176.300 -0.025 0.000 1.067 55 M CA 1.920 57.200 55.300 -0.033 0.000 1.074 55 M CB -1.815 30.762 32.600 -0.038 0.000 1.395 55 M HN 0.663 nan 8.290 nan 0.000 0.431 56 G N -1.182 107.606 108.800 -0.019 0.000 2.762 56 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.209 56 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.209 56 G C 0.772 175.662 174.900 -0.016 0.000 1.134 56 G CA -0.320 44.770 45.100 -0.016 0.000 0.781 56 G HN 0.356 nan 8.290 nan 0.000 0.528 57 N N 1.563 120.254 118.700 -0.015 0.000 2.411 57 N HA 0.047 4.786 4.740 -0.000 0.000 0.261 57 N C -1.428 174.062 175.510 -0.033 0.000 1.248 57 N CA -0.803 52.236 53.050 -0.019 0.000 0.885 57 N CB 2.120 40.605 38.487 -0.004 0.000 1.062 57 N HN 0.033 nan 8.380 nan 0.000 0.471 58 P HA -0.015 nan 4.420 nan 0.000 0.227 58 P C 0.948 178.207 177.300 -0.068 0.000 1.161 58 P CA 0.762 63.833 63.100 -0.049 0.000 0.788 58 P CB 0.529 32.196 31.700 -0.055 0.000 0.822 59 K N -0.115 120.208 120.400 -0.129 0.000 2.097 59 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 59 K C 1.897 178.423 176.600 -0.124 0.000 1.050 59 K CA 0.957 57.076 56.287 -0.280 0.000 0.938 59 K CB -0.268 31.908 32.500 -0.541 0.000 0.718 59 K HN -0.024 nan 8.250 nan 0.000 0.442 60 V N 2.237 122.144 119.914 -0.012 0.000 2.379 60 V HA -0.203 3.916 4.120 -0.000 0.000 0.243 60 V C 2.095 178.205 176.094 0.026 0.000 1.035 60 V CA 1.606 63.931 62.300 0.042 0.000 1.035 60 V CB -0.217 31.616 31.823 0.016 0.000 0.673 60 V HN 0.378 nan 8.190 nan 0.000 0.457 61 K N 1.217 121.617 120.400 -0.000 0.000 2.211 61 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 61 K C 2.074 178.687 176.600 0.021 0.000 1.050 61 K CA 1.466 57.753 56.287 -0.000 0.000 0.945 61 K CB -0.469 32.025 32.500 -0.010 0.000 0.732 61 K HN 0.355 nan 8.250 nan 0.000 0.451 62 A N 2.114 124.950 122.820 0.026 0.000 1.845 62 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 62 A C 2.168 179.826 177.584 0.124 0.000 1.195 62 A CA 1.894 53.962 52.037 0.050 0.000 0.616 62 A CB -0.942 18.057 19.000 -0.001 0.000 0.832 62 A HN 0.510 nan 8.150 nan 0.000 0.443 63 H N -0.301 118.805 119.070 0.061 0.000 2.357 63 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 63 H C 2.189 177.572 175.328 0.092 0.000 1.082 63 H CA 1.520 57.639 56.048 0.119 0.000 1.342 63 H CB -0.729 29.151 29.762 0.197 0.000 1.389 63 H HN 0.341 nan 8.280 nan 0.000 0.511 64 G N 0.921 109.712 108.800 -0.014 0.000 2.433 64 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.216 64 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.216 64 G C 1.807 176.665 174.900 -0.069 0.000 1.186 64 G CA 0.976 46.006 45.100 -0.116 0.000 0.779 64 G HN 0.323 nan 8.290 nan 0.000 0.543 65 K N 1.654 122.048 120.400 -0.010 0.000 2.044 65 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 65 K C 2.274 178.893 176.600 0.030 0.000 1.049 65 K CA 2.103 58.404 56.287 0.024 0.000 0.927 65 K CB -0.628 31.891 32.500 0.031 0.000 0.713 65 K HN 0.421 nan 8.250 nan 0.000 0.443 66 K N 1.149 121.567 120.400 0.031 0.000 2.209 66 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 66 K C 1.907 178.508 176.600 0.002 0.000 1.048 66 K CA 1.484 57.802 56.287 0.052 0.000 0.940 66 K CB -0.160 32.414 32.500 0.124 0.000 0.729 66 K HN 0.125 nan 8.250 nan 0.000 0.451 67 V N 0.046 119.851 119.914 -0.182 0.000 2.453 67 V HA -0.087 4.032 4.120 -0.000 0.000 0.247 67 V C 1.686 177.790 176.094 0.018 0.000 1.048 67 V CA 0.759 62.962 62.300 -0.161 0.000 1.049 67 V CB -0.497 31.162 31.823 -0.272 0.000 0.672 67 V HN 0.164 nan 8.190 nan 0.000 0.457 68 L N 1.432 122.675 121.223 0.033 0.000 2.645 68 L HA 0.420 4.760 4.340 -0.000 0.000 0.234 68 L C 2.130 179.171 176.870 0.285 0.000 1.165 68 L CA 1.058 56.008 54.840 0.182 0.000 0.944 68 L CB -2.170 39.925 42.059 0.058 0.000 1.149 68 L HN 0.428 nan 8.230 nan 0.000 0.446 69 G N 0.278 109.186 108.800 0.179 0.000 2.459 69 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.213 69 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.213 69 G C 1.587 176.574 174.900 0.144 0.000 1.155 69 G CA 0.611 45.799 45.100 0.146 0.000 0.811 69 G HN 0.427 nan 8.290 nan 0.000 0.534 70 A N 0.257 123.187 122.820 0.182 0.000 2.131 70 A HA 0.054 4.374 4.320 -0.000 0.000 0.220 70 A C 1.955 179.714 177.584 0.290 0.000 1.158 70 A CA 1.222 53.380 52.037 0.202 0.000 0.665 70 A CB -0.483 18.659 19.000 0.238 0.000 0.795 70 A HN 0.390 nan 8.150 nan 0.000 0.460 71 F N 0.522 120.578 119.950 0.176 0.000 2.060 71 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 71 F C 2.610 178.405 175.800 -0.008 0.000 1.120 71 F CA 1.826 59.941 58.000 0.191 0.000 1.205 71 F CB -0.624 38.502 39.000 0.210 0.000 0.986 71 F HN 0.199 nan 8.300 nan 0.000 0.470 72 S N 0.507 115.999 115.700 -0.348 0.000 2.427 72 S HA -0.311 4.159 4.470 -0.000 0.000 0.231 72 S C 1.609 175.887 174.600 -0.538 0.000 1.045 72 S CA 2.123 59.934 58.200 -0.649 0.000 1.154 72 S CB -0.738 62.273 63.200 -0.316 0.000 1.093 72 S HN 0.486 nan 8.310 nan 0.000 0.422 73 D N 0.331 120.534 120.400 -0.328 0.000 2.103 73 D HA -0.057 4.583 4.640 -0.000 0.000 0.190 73 D C 2.078 178.227 176.300 -0.252 0.000 0.997 73 D CA 1.439 55.297 54.000 -0.236 0.000 0.833 73 D CB -0.784 39.937 40.800 -0.131 0.000 0.961 73 D HN 0.473 nan 8.370 nan 0.000 0.447 74 G N 0.323 108.952 108.800 -0.285 0.000 2.471 74 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 74 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 74 G C 1.077 175.784 174.900 -0.321 0.000 1.125 74 G CA 0.258 45.196 45.100 -0.270 0.000 0.775 74 G HN 0.169 nan 8.290 nan 0.000 0.548 75 L N 0.797 121.718 121.223 -0.504 0.000 2.622 75 L HA 0.232 4.572 4.340 -0.000 0.000 0.233 75 L C 2.584 179.219 176.870 -0.392 0.000 1.156 75 L CA 0.749 55.320 54.840 -0.449 0.000 0.866 75 L CB -1.795 39.911 42.059 -0.589 0.000 0.980 75 L HN 0.257 nan 8.230 nan 0.000 0.448 76 A N -0.921 121.614 122.820 -0.474 0.000 2.072 76 A HA -0.037 4.282 4.320 -0.000 0.000 0.216 76 A C 0.897 178.083 177.584 -0.662 0.000 1.156 76 A CA 0.415 52.043 52.037 -0.681 0.000 0.701 76 A CB -0.470 17.533 19.000 -1.661 0.000 0.816 76 A HN 0.567 nan 8.150 nan 0.000 0.458 77 H N -1.100 117.846 119.070 -0.206 0.000 2.386 77 H HA 0.298 4.854 4.556 -0.000 0.000 0.232 77 H C 0.585 175.822 175.328 -0.150 0.000 1.416 77 H CA -0.673 55.271 56.048 -0.173 0.000 1.285 77 H CB 0.726 30.340 29.762 -0.246 0.000 1.625 77 H HN 0.224 nan 8.280 nan 0.000 0.521 78 L N 0.524 121.708 121.223 -0.066 0.000 2.093 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 78 L C 1.717 178.545 176.870 -0.071 0.000 1.085 78 L CA 1.701 56.494 54.840 -0.077 0.000 0.755 78 L CB -0.056 41.938 42.059 -0.109 0.000 0.904 78 L HN 0.489 nan 8.230 nan 0.000 0.435 79 D N -0.889 119.472 120.400 -0.065 0.000 2.178 79 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 79 D C 0.685 176.933 176.300 -0.087 0.000 0.974 79 D CA 0.920 54.877 54.000 -0.071 0.000 0.841 79 D CB 0.056 40.827 40.800 -0.048 0.000 0.953 79 D HN 0.199 nan 8.370 nan 0.000 0.478 80 N N 0.109 118.767 118.700 -0.069 0.000 2.696 80 N HA 0.174 4.913 4.740 -0.000 0.000 0.308 80 N C 0.845 176.310 175.510 -0.075 0.000 1.915 80 N CA -0.068 52.934 53.050 -0.080 0.000 0.906 80 N CB 0.315 38.748 38.487 -0.091 0.000 1.284 80 N HN -0.031 nan 8.380 nan 0.000 0.488 81 L N -0.083 121.111 121.223 -0.049 0.000 2.095 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 81 L C 1.641 178.556 176.870 0.074 0.000 1.080 81 L CA 0.918 55.785 54.840 0.045 0.000 0.759 81 L CB -0.046 42.068 42.059 0.092 0.000 0.914 81 L HN 0.238 nan 8.230 nan 0.000 0.439 82 K N 0.405 120.782 120.400 -0.038 0.000 2.103 82 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 82 K C 2.020 178.604 176.600 -0.026 0.000 1.048 82 K CA 1.276 57.522 56.287 -0.067 0.000 0.930 82 K CB -0.719 31.622 32.500 -0.265 0.000 0.716 82 K HN 0.350 nan 8.250 nan 0.000 0.444 83 G N -0.193 108.568 108.800 -0.066 0.000 2.545 83 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 83 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 83 G C 1.652 176.485 174.900 -0.112 0.000 1.218 83 G CA 1.620 46.669 45.100 -0.086 0.000 0.787 83 G HN 0.372 nan 8.290 nan 0.000 0.571 84 T N 0.193 114.659 114.554 -0.147 0.000 2.849 84 T HA -0.047 4.303 4.350 -0.000 0.000 0.270 84 T C 1.110 175.587 174.700 -0.373 0.000 1.066 84 T CA 1.113 63.025 62.100 -0.314 0.000 1.130 84 T CB -0.285 68.295 68.868 -0.480 0.000 0.864 84 T HN 0.209 nan 8.240 nan 0.000 0.481 85 F N -0.242 119.664 119.950 -0.074 0.000 2.855 85 F HA 0.642 5.169 4.527 0.000 0.000 0.317 85 F C 1.397 177.190 175.800 -0.012 0.000 1.169 85 F CA -0.642 57.331 58.000 -0.044 0.000 1.299 85 F CB -0.386 38.573 39.000 -0.069 0.000 0.962 85 F HN 0.072 nan 8.300 nan 0.000 0.506 86 A N -0.136 122.775 122.820 0.152 0.000 1.874 86 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 86 A C 2.321 179.963 177.584 0.097 0.000 1.189 86 A CA 2.153 54.260 52.037 0.115 0.000 0.615 86 A CB -0.757 18.282 19.000 0.065 0.000 0.830 86 A HN 0.331 nan 8.150 nan 0.000 0.443 87 T N -0.794 113.805 114.554 0.075 0.000 2.698 87 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 87 T C 1.836 176.598 174.700 0.103 0.000 1.044 87 T CA 1.360 63.492 62.100 0.054 0.000 1.149 87 T CB -0.393 68.487 68.868 0.019 0.000 0.864 87 T HN 0.275 nan 8.240 nan 0.000 0.419 88 L N 0.807 122.109 121.223 0.131 0.000 2.265 88 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 88 L C 2.552 179.573 176.870 0.250 0.000 1.117 88 L CA 1.470 56.447 54.840 0.228 0.000 0.782 88 L CB -0.254 42.000 42.059 0.325 0.000 0.914 88 L HN 0.346 nan 8.230 nan 0.000 0.441 89 S N -0.979 114.849 115.700 0.214 0.000 2.503 89 S HA -0.123 4.347 4.470 -0.000 0.000 0.217 89 S C 1.801 176.540 174.600 0.232 0.000 0.999 89 S CA 0.528 58.887 58.200 0.265 0.000 0.914 89 S CB -0.039 63.300 63.200 0.233 0.000 0.782 89 S HN 0.611 nan 8.310 nan 0.000 0.520 90 E N 0.814 121.064 120.200 0.083 0.000 2.118 90 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 90 E C 2.012 178.577 176.600 -0.059 0.000 0.992 90 E CA 1.466 57.834 56.400 -0.054 0.000 0.804 90 E CB -0.431 29.240 29.700 -0.049 0.000 0.741 90 E HN 0.490 nan 8.360 nan 0.000 0.458 91 L N 0.898 122.124 121.223 0.005 0.000 1.989 91 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 91 L C 2.122 178.967 176.870 -0.042 0.000 1.071 91 L CA 2.306 57.138 54.840 -0.014 0.000 0.749 91 L CB -0.602 41.437 42.059 -0.033 0.000 0.890 91 L HN 0.203 nan 8.230 nan 0.000 0.431 92 H N -2.312 116.795 119.070 0.062 0.000 2.482 92 H HA -0.034 4.522 4.556 -0.000 0.000 0.286 92 H C 2.192 177.541 175.328 0.034 0.000 1.017 92 H CA 1.124 57.247 56.048 0.126 0.000 1.322 92 H CB -0.515 29.467 29.762 0.366 0.000 1.426 92 H HN 0.585 nan 8.280 nan 0.000 0.546 93 C N 0.720 119.981 119.300 -0.064 0.000 3.244 93 C HA -0.100 4.360 4.460 -0.000 0.000 0.291 93 C C 2.242 177.132 174.990 -0.166 0.000 1.295 93 C CA 0.990 59.653 59.018 -0.591 0.000 1.739 93 C CB -0.504 26.364 27.740 -1.453 0.000 2.165 93 C HN 0.473 nan 8.230 nan 0.000 0.497 94 D N 0.706 121.045 120.400 -0.101 0.000 2.172 94 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 94 D C 2.246 178.509 176.300 -0.062 0.000 0.999 94 D CA 1.471 55.481 54.000 0.017 0.000 0.856 94 D CB -0.283 40.546 40.800 0.048 0.000 0.934 94 D HN 0.615 nan 8.370 nan 0.000 0.453 95 K N -0.510 119.778 120.400 -0.187 0.000 2.286 95 K HA 0.218 4.538 4.320 -0.000 0.000 0.203 95 K C 2.300 178.598 176.600 -0.503 0.000 1.078 95 K CA -0.069 56.037 56.287 -0.301 0.000 0.957 95 K CB -0.041 32.367 32.500 -0.154 0.000 1.018 95 K HN 0.141 nan 8.250 nan 0.000 0.484 96 L N 0.493 121.516 121.223 -0.333 0.000 2.270 96 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 96 L C -0.331 176.391 176.870 -0.246 0.000 1.104 96 L CA 0.444 55.106 54.840 -0.297 0.000 0.804 96 L CB -0.198 41.690 42.059 -0.285 0.000 0.937 96 L HN 0.365 nan 8.230 nan 0.000 0.450 97 H N -1.039 118.086 119.070 0.092 0.000 2.960 97 H HA -0.078 4.478 4.556 -0.000 0.000 0.325 97 H C -0.797 174.658 175.328 0.212 0.000 1.301 97 H CA 0.164 56.295 56.048 0.137 0.000 1.190 97 H CB -2.249 27.582 29.762 0.115 0.000 1.462 97 H HN 0.021 nan 8.280 nan 0.000 0.442 98 V N 0.183 120.276 119.914 0.299 0.000 2.459 98 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 98 V C 0.924 177.109 176.094 0.153 0.000 1.029 98 V CA -0.914 61.480 62.300 0.156 0.000 0.874 98 V CB 2.381 34.145 31.823 -0.098 0.000 0.985 98 V HN 0.279 nan 8.190 nan 0.000 0.438 99 D N 7.124 127.603 120.400 0.131 0.000 2.346 99 D HA 0.085 4.725 4.640 -0.000 0.000 0.267 99 D C -0.936 175.207 176.300 -0.261 0.000 1.320 99 D CA -1.715 52.319 54.000 0.058 0.000 0.951 99 D CB 1.320 42.174 40.800 0.090 0.000 1.079 99 D HN 0.371 nan 8.370 nan 0.000 0.509 100 P HA -0.084 nan 4.420 nan 0.000 0.242 100 P C 0.784 177.703 177.300 -0.635 0.000 1.197 100 P CA 0.274 62.783 63.100 -0.985 0.000 0.765 100 P CB 0.635 31.834 31.700 -0.834 0.000 0.936 101 E N 1.175 121.189 120.200 -0.310 0.000 2.347 101 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 101 E C 1.633 178.106 176.600 -0.213 0.000 1.008 101 E CA 0.871 57.167 56.400 -0.173 0.000 0.852 101 E CB -1.078 28.567 29.700 -0.091 0.000 0.783 101 E HN 0.378 nan 8.360 nan 0.000 0.505 102 N N -0.787 117.724 118.700 -0.314 0.000 2.289 102 N HA -0.133 4.606 4.740 -0.000 0.000 0.184 102 N C 1.044 176.431 175.510 -0.205 0.000 1.016 102 N CA 0.763 53.684 53.050 -0.214 0.000 0.872 102 N CB -0.160 38.203 38.487 -0.206 0.000 0.973 102 N HN 0.124 nan 8.380 nan 0.000 0.433 103 F N 1.734 121.636 119.950 -0.080 0.000 2.102 103 F HA -0.112 4.415 4.527 0.000 0.000 0.298 103 F C 2.388 178.148 175.800 -0.066 0.000 1.105 103 F CA 0.889 58.828 58.000 -0.101 0.000 1.239 103 F CB -0.765 38.145 39.000 -0.149 0.000 0.991 103 F HN 0.100 nan 8.300 nan 0.000 0.474 104 R N 0.659 121.201 120.500 0.071 0.000 2.189 104 R HA -0.052 4.287 4.340 -0.000 0.000 0.223 104 R C 1.797 178.097 176.300 0.000 0.000 1.092 104 R CA 1.312 57.434 56.100 0.037 0.000 0.989 104 R CB -1.011 29.296 30.300 0.011 0.000 0.876 104 R HN 0.328 nan 8.270 nan 0.000 0.457 105 L N 0.804 121.998 121.223 -0.048 0.000 2.270 105 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 105 L C 2.260 179.120 176.870 -0.016 0.000 1.104 105 L CA 0.287 55.062 54.840 -0.109 0.000 0.804 105 L CB -0.145 41.752 42.059 -0.269 0.000 0.937 105 L HN 0.193 nan 8.230 nan 0.000 0.450 106 L N -1.011 120.219 121.223 0.012 0.000 2.202 106 L HA 0.250 4.590 4.340 -0.000 0.000 0.205 106 L C 2.252 179.122 176.870 -0.000 0.000 1.083 106 L CA 1.587 56.434 54.840 0.012 0.000 0.790 106 L CB -0.995 41.081 42.059 0.030 0.000 0.942 106 L HN 0.008 nan 8.230 nan 0.000 0.452 107 G N 0.362 109.182 108.800 0.033 0.000 2.469 107 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 107 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 107 G C 1.267 176.201 174.900 0.057 0.000 1.150 107 G CA 1.128 46.263 45.100 0.057 0.000 0.763 107 G HN 0.526 nan 8.290 nan 0.000 0.561 108 N N -0.114 118.620 118.700 0.056 0.000 2.416 108 N HA -0.000 4.740 4.740 -0.000 0.000 0.177 108 N C 1.835 177.375 175.510 0.050 0.000 1.036 108 N CA 0.256 53.346 53.050 0.066 0.000 0.901 108 N CB 0.067 38.600 38.487 0.076 0.000 0.976 108 N HN 0.181 nan 8.380 nan 0.000 0.444 109 V N 1.207 121.141 119.914 0.034 0.000 3.510 109 V HA 0.057 4.176 4.120 -0.000 0.000 0.270 109 V C 1.684 177.755 176.094 -0.037 0.000 1.201 109 V CA 0.501 62.820 62.300 0.031 0.000 1.166 109 V CB -0.272 31.591 31.823 0.067 0.000 0.825 109 V HN 0.235 nan 8.190 nan 0.000 0.484 110 L N -1.086 120.103 121.223 -0.057 0.000 2.585 110 L HA 0.087 4.427 4.340 -0.000 0.000 0.226 110 L C 1.861 178.635 176.870 -0.160 0.000 1.113 110 L CA 0.540 55.303 54.840 -0.128 0.000 0.876 110 L CB 0.382 42.331 42.059 -0.184 0.000 1.072 110 L HN 0.181 nan 8.230 nan 0.000 0.468 111 V N -1.590 118.275 119.914 -0.082 0.000 2.535 111 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 111 V C 2.349 178.388 176.094 -0.092 0.000 1.045 111 V CA 1.319 63.619 62.300 -0.000 0.000 1.058 111 V CB -0.610 31.312 31.823 0.165 0.000 0.689 111 V HN 0.514 nan 8.190 nan 0.000 0.461 112 C N -0.534 118.729 119.300 -0.061 0.000 2.587 112 C HA -0.016 4.444 4.460 -0.000 0.000 0.282 112 C C 2.776 177.700 174.990 -0.109 0.000 1.277 112 C CA 0.674 59.666 59.018 -0.045 0.000 1.702 112 C CB -0.535 27.201 27.740 -0.007 0.000 2.113 112 C HN 0.375 nan 8.230 nan 0.000 0.490 113 V N 1.518 121.345 119.914 -0.146 0.000 2.250 113 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 113 V C 2.365 178.342 176.094 -0.196 0.000 1.065 113 V CA 2.280 64.479 62.300 -0.167 0.000 1.039 113 V CB -0.662 30.984 31.823 -0.294 0.000 0.647 113 V HN 0.525 nan 8.190 nan 0.000 0.446 114 L N -0.636 120.361 121.223 -0.377 0.000 2.042 114 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 114 L C 2.742 179.241 176.870 -0.619 0.000 1.076 114 L CA 1.743 56.268 54.840 -0.525 0.000 0.749 114 L CB -1.213 40.292 42.059 -0.924 0.000 0.893 114 L HN 0.444 nan 8.230 nan 0.000 0.432 115 A N -0.353 122.151 122.820 -0.526 0.000 1.859 115 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 115 A C 2.284 179.838 177.584 -0.050 0.000 1.209 115 A CA 2.171 54.059 52.037 -0.247 0.000 0.639 115 A CB -1.334 17.666 19.000 0.001 0.000 0.835 115 A HN 0.534 nan 8.150 nan 0.000 0.450 116 H N -1.943 117.086 119.070 -0.067 0.000 2.353 116 H HA -0.220 4.336 4.556 0.000 0.000 0.298 116 H C 2.201 177.516 175.328 -0.022 0.000 1.103 116 H CA 2.247 58.278 56.048 -0.027 0.000 1.293 116 H CB -0.015 29.758 29.762 0.018 0.000 1.372 116 H HN 0.654 nan 8.280 nan 0.000 0.501 117 H N -0.910 117.958 119.070 -0.336 0.000 2.363 117 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 117 H C 1.820 176.874 175.328 -0.458 0.000 1.074 117 H CA 1.489 57.219 56.048 -0.530 0.000 1.354 117 H CB -0.298 28.898 29.762 -0.944 0.000 1.397 117 H HN 0.332 nan 8.280 nan 0.000 0.516 118 F N -0.654 119.223 119.950 -0.122 0.000 2.698 118 F HA 0.178 4.704 4.527 -0.000 0.000 0.295 118 F C 1.988 177.748 175.800 -0.066 0.000 1.124 118 F CA 0.309 58.252 58.000 -0.094 0.000 1.426 118 F CB 0.139 39.070 39.000 -0.114 0.000 1.120 118 F HN 0.340 nan 8.300 nan 0.000 0.583 119 G N 1.964 110.796 108.800 0.054 0.000 2.591 119 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.298 119 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.298 119 G C 1.264 176.232 174.900 0.112 0.000 1.195 119 G CA 0.759 45.891 45.100 0.054 0.000 0.989 119 G HN 0.435 nan 8.290 nan 0.000 0.551 120 K N 1.072 121.525 120.400 0.088 0.000 2.211 120 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 120 K C 2.067 178.728 176.600 0.102 0.000 1.050 120 K CA 2.154 58.490 56.287 0.082 0.000 0.945 120 K CB -0.220 32.310 32.500 0.049 0.000 0.732 120 K HN 0.669 nan 8.250 nan 0.000 0.451 121 E N 0.261 120.534 120.200 0.122 0.000 2.208 121 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 121 E C 0.146 176.836 176.600 0.150 0.000 0.988 121 E CA 0.200 56.666 56.400 0.109 0.000 0.828 121 E CB -0.114 29.634 29.700 0.080 0.000 0.763 121 E HN 0.207 nan 8.360 nan 0.000 0.478 122 F N 3.619 123.591 119.950 0.036 0.000 2.659 122 F HA -0.009 4.518 4.527 -0.001 0.000 0.356 122 F C 0.125 175.940 175.800 0.025 0.000 1.273 122 F CA -0.275 57.737 58.000 0.020 0.000 1.243 122 F CB -1.030 37.989 39.000 0.032 0.000 1.683 122 F HN -0.220 nan 8.300 nan 0.000 0.679 123 T N 3.436 117.956 114.554 -0.057 0.000 2.900 123 T HA 0.069 4.419 4.350 -0.000 0.000 0.307 123 T C -1.338 173.244 174.700 -0.197 0.000 1.065 123 T CA -1.268 60.776 62.100 -0.093 0.000 1.105 123 T CB 0.656 69.488 68.868 -0.061 0.000 0.979 123 T HN 0.156 nan 8.240 nan 0.000 0.544 124 P HA -0.163 nan 4.420 nan 0.000 0.219 124 P C -0.933 176.278 177.300 -0.148 0.000 1.161 124 P CA 1.701 64.731 63.100 -0.118 0.000 0.909 124 P CB -1.128 30.539 31.700 -0.055 0.000 0.793 125 P HA -0.001 nan 4.420 nan 0.000 0.242 125 P C 0.984 178.226 177.300 -0.096 0.000 1.197 125 P CA 0.979 64.026 63.100 -0.089 0.000 0.765 125 P CB 0.032 31.701 31.700 -0.052 0.000 0.936 126 V N -0.435 119.384 119.914 -0.158 0.000 3.570 126 V HA -0.007 4.113 4.120 -0.000 0.000 0.257 126 V C 2.875 178.884 176.094 -0.141 0.000 1.272 126 V CA 0.501 62.749 62.300 -0.087 0.000 1.079 126 V CB -0.321 31.479 31.823 -0.038 0.000 0.829 126 V HN 0.066 nan 8.190 nan 0.000 0.454 127 Q N 1.070 120.567 119.800 -0.506 0.000 2.030 127 Q HA -0.245 4.094 4.340 -0.000 0.000 0.204 127 Q C 2.210 178.121 176.000 -0.150 0.000 0.986 127 Q CA 2.512 57.859 55.803 -0.759 0.000 0.843 127 Q CB -0.202 28.201 28.738 -0.559 0.000 0.904 127 Q HN 0.604 nan 8.270 nan 0.000 0.420 128 A N 0.292 123.061 122.820 -0.085 0.000 1.930 128 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 128 A C 2.168 179.769 177.584 0.029 0.000 1.175 128 A CA 1.531 53.563 52.037 -0.008 0.000 0.627 128 A CB -0.718 18.265 19.000 -0.028 0.000 0.815 128 A HN 0.559 nan 8.150 nan 0.000 0.443 129 A N -1.628 121.206 122.820 0.024 0.000 1.874 129 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 129 A C 2.034 179.636 177.584 0.030 0.000 1.189 129 A CA 1.239 53.274 52.037 -0.003 0.000 0.615 129 A CB -0.820 18.155 19.000 -0.041 0.000 0.830 129 A HN 0.513 nan 8.150 nan 0.000 0.443 130 Y N 0.422 120.745 120.300 0.039 0.000 2.315 130 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 130 Y C 2.809 178.801 175.900 0.154 0.000 1.154 130 Y CA 1.847 60.024 58.100 0.128 0.000 1.229 130 Y CB 0.054 38.661 38.460 0.246 0.000 0.980 130 Y HN 0.312 nan 8.280 nan 0.000 0.540 131 Q N -0.061 119.890 119.800 0.251 0.000 2.123 131 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 131 Q C 2.064 178.137 176.000 0.121 0.000 0.966 131 Q CA 1.361 57.264 55.803 0.167 0.000 0.845 131 Q CB -0.128 28.669 28.738 0.099 0.000 0.907 131 Q HN 0.452 nan 8.270 nan 0.000 0.439 132 K N -0.355 120.100 120.400 0.090 0.000 2.242 132 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 132 K C 2.044 178.682 176.600 0.063 0.000 1.050 132 K CA 0.138 56.462 56.287 0.062 0.000 0.981 132 K CB 0.471 32.995 32.500 0.039 0.000 0.795 132 K HN -0.076 nan 8.250 nan 0.000 0.477 133 V N 0.864 120.823 119.914 0.074 0.000 2.307 133 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 133 V C 2.141 178.326 176.094 0.152 0.000 1.045 133 V CA 1.627 63.969 62.300 0.070 0.000 1.024 133 V CB 0.131 31.955 31.823 0.003 0.000 0.651 133 V HN 0.202 nan 8.190 nan 0.000 0.449 134 V N 0.318 120.380 119.914 0.248 0.000 2.343 134 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 134 V C 2.530 178.719 176.094 0.158 0.000 1.051 134 V CA 2.405 64.872 62.300 0.279 0.000 1.036 134 V CB -0.531 31.466 31.823 0.291 0.000 0.654 134 V HN 0.504 nan 8.190 nan 0.000 0.451 135 A N -0.005 122.883 122.820 0.113 0.000 1.908 135 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 135 A C 2.330 179.940 177.584 0.044 0.000 1.181 135 A CA 2.048 54.130 52.037 0.075 0.000 0.627 135 A CB -1.346 17.701 19.000 0.078 0.000 0.818 135 A HN 0.717 nan 8.150 nan 0.000 0.445 136 G N -1.557 107.264 108.800 0.035 0.000 2.494 136 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 136 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 136 G C 1.436 176.321 174.900 -0.026 0.000 1.140 136 G CA 0.868 45.970 45.100 0.003 0.000 0.801 136 G HN 0.282 nan 8.290 nan 0.000 0.536 137 V N 1.338 121.251 119.914 -0.002 0.000 2.379 137 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 137 V C 3.263 179.209 176.094 -0.247 0.000 1.044 137 V CA 1.932 64.164 62.300 -0.112 0.000 1.036 137 V CB -0.407 31.389 31.823 -0.045 0.000 0.664 137 V HN 0.430 nan 8.190 nan 0.000 0.453 138 A N 0.469 123.216 122.820 -0.121 0.000 1.884 138 A HA -0.356 3.964 4.320 -0.000 0.000 0.219 138 A C 2.155 179.702 177.584 -0.062 0.000 1.197 138 A CA 2.587 54.600 52.037 -0.041 0.000 0.637 138 A CB -0.899 18.142 19.000 0.069 0.000 0.827 138 A HN 0.611 nan 8.150 nan 0.000 0.450 139 N N -0.049 118.629 118.700 -0.036 0.000 2.409 139 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 139 N C 1.593 177.076 175.510 -0.045 0.000 1.032 139 N CA 1.268 54.309 53.050 -0.014 0.000 0.898 139 N CB -0.187 38.306 38.487 0.010 0.000 0.971 139 N HN 0.395 nan 8.380 nan 0.000 0.441 140 A N 0.760 123.520 122.820 -0.101 0.000 2.030 140 A HA 0.145 4.464 4.320 -0.000 0.000 0.215 140 A C 2.185 179.707 177.584 -0.103 0.000 1.164 140 A CA -0.030 51.969 52.037 -0.063 0.000 0.697 140 A CB -0.270 18.743 19.000 0.021 0.000 0.827 140 A HN 0.240 nan 8.150 nan 0.000 0.457 141 L N -0.595 120.417 121.223 -0.352 0.000 2.127 141 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 141 L C 2.654 179.322 176.870 -0.335 0.000 1.089 141 L CA 1.917 56.360 54.840 -0.662 0.000 0.757 141 L CB -0.752 40.493 42.059 -1.357 0.000 0.899 141 L HN 0.488 nan 8.230 nan 0.000 0.434 142 A N -2.623 120.122 122.820 -0.124 0.000 2.147 142 A HA -0.120 4.200 4.320 -0.000 0.000 0.211 142 A C 2.015 179.642 177.584 0.072 0.000 1.160 142 A CA 0.075 52.073 52.037 -0.065 0.000 0.781 142 A CB -0.648 18.343 19.000 -0.015 0.000 0.842 142 A HN 0.414 nan 8.150 nan 0.000 0.475 143 H N -0.349 118.737 119.070 0.028 0.000 2.457 143 H HA -0.060 4.495 4.556 -0.000 0.000 0.297 143 H C 0.830 176.235 175.328 0.128 0.000 1.092 143 H CA 1.365 57.454 56.048 0.068 0.000 1.309 143 H CB 0.282 30.071 29.762 0.046 0.000 1.382 143 H HN 0.283 nan 8.280 nan 0.000 0.535 144 K N 0.349 120.911 120.400 0.270 0.000 2.596 144 K HA 0.092 4.412 4.320 -0.000 0.000 0.211 144 K C -0.945 175.669 176.600 0.023 0.000 1.046 144 K CA -0.173 56.169 56.287 0.091 0.000 1.202 144 K CB -0.320 32.204 32.500 0.039 0.000 0.925 144 K HN 0.255 nan 8.250 nan 0.000 0.486 145 Y N 0.205 120.472 120.300 -0.055 0.000 2.316 145 Y HA 0.257 4.806 4.550 -0.000 0.000 0.324 145 Y C 0.916 176.911 175.900 0.158 0.000 1.267 145 Y CA -0.404 57.744 58.100 0.079 0.000 1.311 145 Y CB 0.909 39.462 38.460 0.155 0.000 1.267 145 Y HN 0.307 nan 8.280 nan 0.000 0.516 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496