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 3l2h_1_D DATA FIRST_RESID 2 DATA SEQUENCE DTRKLLLTAQ EISRXKGEHK VHFLNPGAVR VNKSLGDAVG LRHXGIHLIQ DATA SEQUENCE IEPGKESTEY HLHHYEEEAV YVLSGKGTLT XENDQYPIAP GDFVGFPCHA DATA SEQUENCE AAHSISNDGT ETLVCLVIGQ RLDQDVVDYP NQHKRLYRNN GEWNLVDXAD DATA SEQUENCE IRVLRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.002 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 T N -0.578 113.975 114.554 -0.002 0.000 2.962 3 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 3 T C 1.988 176.686 174.700 -0.003 0.000 1.088 3 T CA 1.533 63.632 62.100 -0.003 0.000 1.127 3 T CB -0.113 68.753 68.868 -0.002 0.000 0.883 3 T HN 0.059 nan 8.240 nan 0.000 0.493 4 R N 2.197 122.696 120.500 -0.002 0.000 2.152 4 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 4 R C 2.579 178.878 176.300 -0.002 0.000 1.117 4 R CA 1.982 58.081 56.100 -0.001 0.000 0.981 4 R CB -1.194 29.106 30.300 -0.000 0.000 0.870 4 R HN 0.554 nan 8.270 nan 0.000 0.451 5 K N 0.656 121.054 120.400 -0.003 0.000 2.360 5 K HA -0.004 4.315 4.320 -0.000 0.000 0.201 5 K C 1.985 178.582 176.600 -0.006 0.000 1.046 5 K CA 1.619 57.904 56.287 -0.004 0.000 0.945 5 K CB -0.728 31.770 32.500 -0.004 0.000 0.750 5 K HN 0.379 nan 8.250 nan 0.000 0.464 6 L N -0.742 120.477 121.223 -0.006 0.000 2.509 6 L HA 0.232 4.572 4.340 -0.000 0.000 0.222 6 L C 0.742 177.607 176.870 -0.007 0.000 1.123 6 L CA -0.222 54.613 54.840 -0.008 0.000 0.856 6 L CB 0.136 42.190 42.059 -0.008 0.000 0.985 6 L HN 0.334 nan 8.230 nan 0.000 0.456 7 L N 1.044 122.264 121.223 -0.005 0.000 2.282 7 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 7 L C -0.737 176.133 176.870 -0.001 0.000 1.033 7 L CA -0.165 54.673 54.840 -0.003 0.000 0.807 7 L CB 1.193 43.251 42.059 -0.002 0.000 1.209 7 L HN -0.104 nan 8.230 nan 0.000 0.423 8 L N 5.197 126.420 121.223 -0.000 0.000 2.318 8 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 8 L C 0.456 177.330 176.870 0.007 0.000 1.008 8 L CA -0.702 54.140 54.840 0.004 0.000 0.846 8 L CB 1.448 43.509 42.059 0.004 0.000 1.220 8 L HN 0.735 nan 8.230 nan 0.000 0.423 9 T N -0.669 113.890 114.554 0.008 0.000 2.856 9 T HA 0.262 4.612 4.350 -0.000 0.000 0.306 9 T C 1.446 176.154 174.700 0.014 0.000 1.062 9 T CA 0.016 62.122 62.100 0.010 0.000 1.083 9 T CB 1.614 70.487 68.868 0.009 0.000 0.984 9 T HN 0.599 nan 8.240 nan 0.000 0.542 10 A N 1.179 124.009 122.820 0.016 0.000 1.958 10 A HA -0.189 4.130 4.320 -0.000 0.000 0.221 10 A C 2.380 179.976 177.584 0.020 0.000 1.178 10 A CA 2.018 54.067 52.037 0.020 0.000 0.642 10 A CB -1.079 17.933 19.000 0.021 0.000 0.816 10 A HN 0.860 nan 8.150 nan 0.000 0.453 11 Q N -0.344 119.466 119.800 0.016 0.000 2.123 11 Q HA -0.087 4.252 4.340 -0.000 0.000 0.199 11 Q C 1.907 177.917 176.000 0.016 0.000 0.966 11 Q CA 1.680 57.492 55.803 0.016 0.000 0.845 11 Q CB -0.264 28.482 28.738 0.013 0.000 0.907 11 Q HN 0.811 nan 8.270 nan 0.000 0.439 12 E N 0.099 120.308 120.200 0.015 0.000 2.077 12 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 12 E C 1.869 178.480 176.600 0.018 0.000 0.989 12 E CA 0.964 57.373 56.400 0.014 0.000 0.800 12 E CB -0.138 29.569 29.700 0.012 0.000 0.746 12 E HN 0.351 nan 8.360 nan 0.000 0.452 13 I N 0.898 121.480 120.570 0.020 0.000 2.226 13 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 13 I C 2.350 178.484 176.117 0.029 0.000 1.100 13 I CA 0.780 62.096 61.300 0.026 0.000 1.374 13 I CB -0.185 37.832 38.000 0.028 0.000 1.057 13 I HN -0.005 nan 8.210 nan 0.000 0.413 14 S N 0.250 115.966 115.700 0.027 0.000 2.383 14 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 14 S C 1.244 175.859 174.600 0.026 0.000 1.030 14 S CA 1.040 59.257 58.200 0.027 0.000 1.002 14 S CB -0.241 62.974 63.200 0.024 0.000 0.829 14 S HN 0.320 nan 8.310 nan 0.000 0.467 18 G N 1.110 109.940 108.800 0.051 0.000 2.758 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 18 G C -0.923 174.019 174.900 0.069 0.000 1.389 18 G CA -0.063 45.075 45.100 0.063 0.000 0.845 18 G HN 0.290 nan 8.290 nan 0.000 0.572 19 E N 0.087 120.332 120.200 0.076 0.000 2.183 19 E HA 0.292 4.642 4.350 -0.000 0.000 0.271 19 E C 0.052 176.713 176.600 0.101 0.000 0.919 19 E CA -0.842 55.608 56.400 0.083 0.000 0.781 19 E CB 1.283 31.020 29.700 0.063 0.000 1.140 19 E HN 0.578 nan 8.360 nan 0.000 0.402 20 H N 4.159 123.244 119.070 0.026 0.000 2.819 20 H HA 0.129 4.685 4.556 -0.000 0.000 0.303 20 H C -1.009 174.333 175.328 0.023 0.000 1.058 20 H CA 0.095 56.158 56.048 0.025 0.000 1.471 20 H CB 0.435 30.209 29.762 0.020 0.000 1.480 20 H HN 0.161 nan 8.280 nan 0.000 0.517 21 K N 5.070 125.223 120.400 -0.412 0.000 2.397 21 K HA 0.337 4.656 4.320 -0.000 0.000 0.253 21 K C -1.101 175.291 176.600 -0.347 0.000 0.932 21 K CA -0.962 55.155 56.287 -0.283 0.000 0.795 21 K CB 2.611 35.039 32.500 -0.119 0.000 1.159 21 K HN 0.332 nan 8.250 nan 0.000 0.424 22 V N 2.675 122.463 119.914 -0.211 0.000 2.487 22 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 22 V C 0.042 176.149 176.094 0.022 0.000 1.028 22 V CA -1.007 61.240 62.300 -0.090 0.000 0.860 22 V CB 1.561 33.359 31.823 -0.042 0.000 0.991 22 V HN 0.712 nan 8.190 nan 0.000 0.427 23 H N 4.438 123.504 119.070 -0.006 0.000 2.928 23 H HA 0.022 4.578 4.556 -0.000 0.000 0.338 23 H C 0.991 176.354 175.328 0.057 0.000 1.047 23 H CA 0.139 56.218 56.048 0.052 0.000 1.435 23 H CB 1.130 30.895 29.762 0.005 0.000 1.428 23 H HN 0.723 nan 8.280 nan 0.000 0.590 24 F N 3.951 123.747 119.950 -0.257 0.000 2.408 24 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 24 F C 0.990 176.801 175.800 0.019 0.000 1.090 24 F CA 0.756 58.694 58.000 -0.103 0.000 1.427 24 F CB -0.392 38.522 39.000 -0.144 0.000 1.070 24 F HN 0.368 nan 8.300 nan 0.000 0.549 25 L N -0.247 120.766 121.223 -0.350 0.000 2.766 25 L HA 0.270 4.610 4.340 -0.000 0.000 0.242 25 L C -0.153 176.593 176.870 -0.208 0.000 1.136 25 L CA -0.019 54.548 54.840 -0.455 0.000 0.933 25 L CB -0.129 41.417 42.059 -0.854 0.000 1.241 25 L HN 0.140 nan 8.230 nan 0.000 0.522 26 N N 0.006 118.669 118.700 -0.063 0.000 2.594 26 N HA 0.237 4.977 4.740 -0.000 0.000 0.280 26 N C -2.360 173.146 175.510 -0.006 0.000 1.156 26 N CA -1.447 51.560 53.050 -0.072 0.000 0.831 26 N CB 1.910 40.312 38.487 -0.142 0.000 1.379 26 N HN -0.293 nan 8.380 nan 0.000 0.536 27 P HA 0.068 nan 4.420 nan 0.000 0.225 27 P C 1.028 178.338 177.300 0.018 0.000 1.148 27 P CA 0.825 63.933 63.100 0.014 0.000 0.779 27 P CB 0.246 31.951 31.700 0.008 0.000 0.780 28 G N -0.690 108.112 108.800 0.003 0.000 2.985 28 G HA2 0.166 4.126 3.960 -0.000 0.000 0.209 28 G HA3 0.166 4.126 3.960 -0.000 0.000 0.209 28 G C 0.587 175.493 174.900 0.011 0.000 1.165 28 G CA 0.176 45.280 45.100 0.008 0.000 0.776 28 G HN 0.345 nan 8.290 nan 0.000 0.541 29 A N 0.916 123.744 122.820 0.013 0.000 2.910 29 A HA 0.625 4.944 4.320 -0.000 0.000 0.316 29 A C -0.606 176.992 177.584 0.023 0.000 1.493 29 A CA -0.250 51.802 52.037 0.025 0.000 1.150 29 A CB 0.172 19.190 19.000 0.031 0.000 1.159 29 A HN 0.107 nan 8.150 nan 0.000 0.526 30 V N 2.697 122.616 119.914 0.008 0.000 2.495 30 V HA 0.737 4.857 4.120 -0.000 0.000 0.298 30 V C -0.159 175.925 176.094 -0.016 0.000 1.031 30 V CA -0.618 61.662 62.300 -0.034 0.000 0.871 30 V CB 1.604 33.445 31.823 0.030 0.000 0.988 30 V HN 0.943 nan 8.190 nan 0.000 0.432 31 R N 2.499 122.961 120.500 -0.062 0.000 2.764 31 R HA 0.730 5.070 4.340 -0.000 0.000 0.270 31 R C -1.536 174.760 176.300 -0.006 0.000 1.014 31 R CA -0.701 55.395 56.100 -0.006 0.000 0.904 31 R CB 2.051 32.357 30.300 0.010 0.000 1.236 31 R HN 0.407 nan 8.270 nan 0.000 0.466 32 V N 1.535 121.476 119.914 0.046 0.000 2.370 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 32 V C -0.617 175.513 176.094 0.061 0.000 1.029 32 V CA -0.613 61.727 62.300 0.066 0.000 0.870 32 V CB 1.374 33.248 31.823 0.084 0.000 0.984 32 V HN 0.675 nan 8.190 nan 0.000 0.451 33 N N 3.969 122.705 118.700 0.061 0.000 2.372 33 N HA 0.464 5.204 4.740 -0.000 0.000 0.291 33 N C -0.888 174.687 175.510 0.108 0.000 1.024 33 N CA -0.636 52.464 53.050 0.083 0.000 0.873 33 N CB 1.302 39.821 38.487 0.052 0.000 1.206 33 N HN 0.552 nan 8.380 nan 0.000 0.486 34 K N 1.674 122.151 120.400 0.130 0.000 2.425 34 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 34 K C -1.004 175.675 176.600 0.131 0.000 0.978 34 K CA -0.600 55.752 56.287 0.110 0.000 0.883 34 K CB 1.591 34.138 32.500 0.078 0.000 1.110 34 K HN 0.305 nan 8.250 nan 0.000 0.436 35 S N 4.876 120.649 115.700 0.122 0.000 2.485 35 S HA 0.166 4.636 4.470 -0.000 0.000 0.312 35 S C 1.235 175.802 174.600 -0.056 0.000 1.102 35 S CA -0.610 57.606 58.200 0.027 0.000 1.066 35 S CB -0.079 63.170 63.200 0.082 0.000 1.102 35 S HN 0.573 nan 8.310 nan 0.000 0.519 36 L N 4.340 125.510 121.223 -0.088 0.000 2.056 36 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 36 L C 2.783 179.603 176.870 -0.084 0.000 1.078 36 L CA 1.349 56.153 54.840 -0.060 0.000 0.749 36 L CB -1.031 41.004 42.059 -0.040 0.000 0.901 36 L HN 0.735 nan 8.230 nan 0.000 0.433 37 G N -0.264 108.446 108.800 -0.149 0.000 2.418 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 37 G C 1.205 176.052 174.900 -0.087 0.000 1.158 37 G CA 0.773 45.801 45.100 -0.120 0.000 0.771 37 G HN 0.306 nan 8.290 nan 0.000 0.545 38 D N 0.975 121.324 120.400 -0.085 0.000 2.178 38 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 38 D C 2.800 179.083 176.300 -0.028 0.000 0.974 38 D CA 1.030 55.005 54.000 -0.041 0.000 0.841 38 D CB -0.175 40.621 40.800 -0.008 0.000 0.953 38 D HN 0.321 nan 8.370 nan 0.000 0.478 39 A N 0.877 123.681 122.820 -0.026 0.000 1.972 39 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 39 A C 2.318 179.891 177.584 -0.017 0.000 1.169 39 A CA 1.612 53.640 52.037 -0.014 0.000 0.635 39 A CB -0.337 18.658 19.000 -0.008 0.000 0.810 39 A HN 0.257 nan 8.150 nan 0.000 0.446 40 V N -4.844 115.054 119.914 -0.026 0.000 3.660 40 V HA 0.567 4.687 4.120 -0.000 0.000 0.276 40 V C 1.227 177.304 176.094 -0.028 0.000 1.317 40 V CA 0.860 63.145 62.300 -0.023 0.000 1.097 40 V CB -0.408 31.402 31.823 -0.022 0.000 0.863 40 V HN 1.469 nan 8.190 nan 0.000 0.438 41 G N 0.658 109.436 108.800 -0.036 0.000 2.138 41 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.193 41 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.193 41 G C -0.145 174.715 174.900 -0.066 0.000 0.998 41 G CA 0.034 45.107 45.100 -0.044 0.000 0.668 41 G HN 0.535 nan 8.290 nan 0.000 0.516 42 L N -0.132 121.048 121.223 -0.070 0.000 2.453 42 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 42 L C 1.813 178.601 176.870 -0.138 0.000 1.182 42 L CA 0.073 54.857 54.840 -0.093 0.000 0.858 42 L CB 0.575 42.593 42.059 -0.067 0.000 1.120 42 L HN 0.256 nan 8.230 nan 0.000 0.474 43 R N 0.600 120.941 120.500 -0.265 0.000 2.369 43 R HA 0.203 4.542 4.340 -0.000 0.000 0.210 43 R C 0.205 176.303 176.300 -0.337 0.000 0.881 43 R CA -0.274 55.624 56.100 -0.338 0.000 1.031 43 R CB 0.428 30.449 30.300 -0.464 0.000 1.184 43 R HN 0.572 nan 8.270 nan 0.000 0.581 47 I N 3.510 123.900 120.570 -0.300 0.000 2.476 47 I HA 0.363 4.533 4.170 -0.000 0.000 0.281 47 I C -0.779 175.141 176.117 -0.330 0.000 1.040 47 I CA -0.743 60.459 61.300 -0.163 0.000 1.094 47 I CB 1.735 39.688 38.000 -0.080 0.000 1.219 47 I HN 0.431 nan 8.210 nan 0.000 0.450 48 H N 5.885 124.994 119.070 0.065 0.000 2.538 48 H HA 0.425 4.981 4.556 -0.000 0.000 0.353 48 H C -1.106 174.267 175.328 0.075 0.000 1.109 48 H CA -0.949 55.138 56.048 0.065 0.000 1.192 48 H CB 3.306 33.109 29.762 0.068 0.000 1.555 48 H HN 0.297 nan 8.280 nan 0.000 0.518 49 L N 5.076 126.403 121.223 0.173 0.000 2.257 49 L HA 0.347 4.686 4.340 -0.000 0.000 0.290 49 L C -0.128 176.821 176.870 0.133 0.000 1.044 49 L CA -0.421 54.500 54.840 0.135 0.000 0.810 49 L CB 0.022 42.139 42.059 0.097 0.000 1.193 49 L HN 0.545 nan 8.230 nan 0.000 0.425 50 I N 1.630 122.274 120.570 0.122 0.000 2.603 50 I HA 0.619 4.789 4.170 -0.000 0.000 0.300 50 I C -1.097 175.069 176.117 0.081 0.000 1.017 50 I CA -0.727 60.632 61.300 0.099 0.000 1.098 50 I CB 2.069 40.126 38.000 0.095 0.000 1.279 50 I HN 0.581 nan 8.210 nan 0.000 0.437 51 Q N 5.820 125.662 119.800 0.070 0.000 2.325 51 Q HA 0.643 4.983 4.340 -0.000 0.000 0.270 51 Q C -1.298 174.736 176.000 0.057 0.000 1.020 51 Q CA -0.527 55.313 55.803 0.062 0.000 0.785 51 Q CB 3.060 31.834 28.738 0.059 0.000 1.259 51 Q HN 0.630 nan 8.270 nan 0.000 0.452 52 I N 2.284 122.886 120.570 0.054 0.000 2.389 52 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 52 I C -0.018 176.127 176.117 0.046 0.000 0.999 52 I CA -0.876 60.454 61.300 0.050 0.000 1.129 52 I CB 1.494 39.525 38.000 0.052 0.000 1.288 52 I HN 0.413 nan 8.210 nan 0.000 0.444 53 E N 6.652 126.879 120.200 0.046 0.000 2.345 53 E HA 0.344 4.694 4.350 -0.000 0.000 0.259 53 E C -2.341 174.280 176.600 0.034 0.000 1.117 53 E CA -2.135 54.289 56.400 0.040 0.000 0.913 53 E CB 0.354 30.080 29.700 0.043 0.000 1.057 53 E HN 0.217 nan 8.360 nan 0.000 0.432 54 P HA -0.005 nan 4.420 nan 0.000 0.264 54 P C 0.590 177.904 177.300 0.023 0.000 1.183 54 P CA 1.339 64.453 63.100 0.024 0.000 0.763 54 P CB 0.346 32.058 31.700 0.020 0.000 0.807 55 G N 1.008 109.820 108.800 0.019 0.000 2.176 55 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 55 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 55 G C 0.190 175.101 174.900 0.018 0.000 0.979 55 G CA -0.009 45.101 45.100 0.016 0.000 0.641 55 G HN 0.482 nan 8.290 nan 0.000 0.530 56 K N 0.564 120.978 120.400 0.024 0.000 2.258 56 K HA 0.723 5.043 4.320 -0.000 0.000 0.236 56 K C 0.248 176.864 176.600 0.025 0.000 1.008 56 K CA -0.539 55.763 56.287 0.025 0.000 0.869 56 K CB 1.344 33.865 32.500 0.034 0.000 1.171 56 K HN 0.485 nan 8.250 nan 0.000 0.447 57 E N -0.279 119.935 120.200 0.023 0.000 2.320 57 E HA 0.209 4.559 4.350 -0.000 0.000 0.264 57 E C 0.383 177.004 176.600 0.036 0.000 0.923 57 E CA -0.515 55.900 56.400 0.025 0.000 0.796 57 E CB 1.628 31.331 29.700 0.004 0.000 1.262 57 E HN 0.591 nan 8.360 nan 0.000 0.428 58 S N -0.133 115.597 115.700 0.050 0.000 2.470 58 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 58 S C 0.838 175.485 174.600 0.078 0.000 1.006 58 S CA 0.692 58.937 58.200 0.074 0.000 0.934 58 S CB 0.286 63.554 63.200 0.114 0.000 0.778 58 S HN 0.531 nan 8.310 nan 0.000 0.517 59 T N 0.047 114.618 114.554 0.027 0.000 2.663 59 T HA 0.348 4.698 4.350 -0.000 0.000 0.305 59 T C -2.500 172.075 174.700 -0.208 0.000 1.660 59 T CA -0.606 61.479 62.100 -0.025 0.000 0.976 59 T CB 1.410 70.339 68.868 0.102 0.000 1.705 59 T HN 0.216 nan 8.240 nan 0.000 0.494 60 E N 0.990 120.846 120.200 -0.572 0.000 2.227 60 E HA 0.413 4.762 4.350 -0.000 0.000 0.282 60 E C -1.099 175.499 176.600 -0.003 0.000 1.015 60 E CA -0.464 55.718 56.400 -0.364 0.000 0.823 60 E CB 0.334 29.649 29.700 -0.641 0.000 1.081 60 E HN 0.550 nan 8.360 nan 0.000 0.396 61 Y N 6.952 127.178 120.300 -0.124 0.000 2.916 61 Y HA -0.055 4.495 4.550 -0.000 0.000 0.344 61 Y C -0.106 175.738 175.900 -0.095 0.000 1.282 61 Y CA 1.163 59.158 58.100 -0.176 0.000 1.604 61 Y CB -0.082 38.307 38.460 -0.119 0.000 1.207 61 Y HN 0.601 nan 8.280 nan 0.000 0.561 62 H N 4.915 123.625 119.070 -0.600 0.000 2.990 62 H HA 0.632 5.188 4.556 -0.000 0.000 0.336 62 H C -2.357 172.583 175.328 -0.647 0.000 1.306 62 H CA -1.372 54.300 56.048 -0.628 0.000 1.118 62 H CB 1.377 30.790 29.762 -0.581 0.000 1.856 62 H HN 0.625 nan 8.280 nan 0.000 0.538 63 L N 1.961 122.907 121.223 -0.462 0.000 2.476 63 L HA 0.342 4.682 4.340 -0.000 0.000 0.269 63 L C -1.289 175.427 176.870 -0.257 0.000 0.965 63 L CA -0.292 54.355 54.840 -0.322 0.000 0.845 63 L CB 1.685 43.591 42.059 -0.255 0.000 1.259 63 L HN 0.696 nan 8.230 nan 0.000 0.403 64 H N 4.047 123.076 119.070 -0.068 0.000 2.525 64 H HA 0.319 4.874 4.556 -0.000 0.000 0.339 64 H C 0.004 175.238 175.328 -0.156 0.000 1.109 64 H CA -0.037 55.975 56.048 -0.060 0.000 1.352 64 H CB 1.490 31.237 29.762 -0.025 0.000 1.461 64 H HN 0.777 nan 8.280 nan 0.000 0.533 65 H N 1.437 120.328 119.070 -0.298 0.000 2.520 65 H HA -0.026 4.529 4.556 -0.000 0.000 0.279 65 H C 0.573 175.482 175.328 -0.698 0.000 0.990 65 H CA 0.619 56.229 56.048 -0.729 0.000 1.288 65 H CB 0.933 30.442 29.762 -0.423 0.000 1.446 65 H HN 0.569 nan 8.280 nan 0.000 0.538 66 Y N 0.463 120.789 120.300 0.043 0.000 2.652 66 Y HA 0.175 4.725 4.550 0.000 0.000 0.275 66 Y C 0.428 176.331 175.900 0.006 0.000 1.133 66 Y CA -0.233 57.889 58.100 0.037 0.000 1.246 66 Y CB 0.949 39.434 38.460 0.042 0.000 1.334 66 Y HN -0.069 nan 8.280 nan 0.000 0.493 67 E N 1.915 122.177 120.200 0.103 0.000 2.200 67 E HA 0.159 4.509 4.350 -0.000 0.000 0.283 67 E C -0.662 175.868 176.600 -0.117 0.000 1.015 67 E CA -0.268 56.102 56.400 -0.050 0.000 0.819 67 E CB 1.048 30.628 29.700 -0.199 0.000 1.081 67 E HN 0.260 nan 8.360 nan 0.000 0.397 68 E N 2.121 122.296 120.200 -0.041 0.000 2.374 68 E HA 0.149 4.499 4.350 -0.000 0.000 0.260 68 E C -0.291 176.297 176.600 -0.019 0.000 1.101 68 E CA 0.149 56.549 56.400 -0.001 0.000 0.907 68 E CB 0.962 30.684 29.700 0.035 0.000 1.014 68 E HN 0.393 nan 8.360 nan 0.000 0.427 69 E N -0.079 120.165 120.200 0.072 0.000 2.372 69 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 69 E C -2.024 174.685 176.600 0.182 0.000 0.946 69 E CA -0.646 55.827 56.400 0.122 0.000 0.769 69 E CB 1.705 31.502 29.700 0.162 0.000 1.230 69 E HN 0.490 nan 8.360 nan 0.000 0.442 70 A N 1.893 124.786 122.820 0.123 0.000 2.594 70 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 70 A C -1.640 175.951 177.584 0.012 0.000 1.105 70 A CA -0.560 51.453 52.037 -0.040 0.000 0.694 70 A CB 1.852 20.808 19.000 -0.074 0.000 1.291 70 A HN 0.276 nan 8.150 nan 0.000 0.410 71 V N 0.754 120.590 119.914 -0.129 0.000 2.686 71 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 71 V C -1.539 174.597 176.094 0.071 0.000 1.065 71 V CA -0.410 61.902 62.300 0.021 0.000 0.894 71 V CB 1.615 33.462 31.823 0.039 0.000 1.004 71 V HN 0.854 nan 8.190 nan 0.000 0.424 72 Y N 3.955 124.305 120.300 0.083 0.000 2.326 72 Y HA 0.667 5.217 4.550 -0.000 0.000 0.331 72 Y C -0.308 175.651 175.900 0.099 0.000 0.962 72 Y CA -0.770 57.419 58.100 0.148 0.000 1.167 72 Y CB 1.838 40.426 38.460 0.213 0.000 1.148 72 Y HN 0.455 nan 8.280 nan 0.000 0.463 73 V N 8.286 128.004 119.914 -0.327 0.000 2.488 73 V HA 0.068 4.188 4.120 -0.000 0.000 0.277 73 V C 0.809 176.743 176.094 -0.266 0.000 1.046 73 V CA 0.218 62.393 62.300 -0.208 0.000 0.986 73 V CB 0.923 32.651 31.823 -0.158 0.000 0.989 73 V HN 0.947 nan 8.190 nan 0.000 0.475 74 L N 3.475 124.658 121.223 -0.066 0.000 2.286 74 L HA 0.225 4.565 4.340 -0.000 0.000 0.203 74 L C 0.890 177.757 176.870 -0.006 0.000 1.068 74 L CA 0.684 55.523 54.840 -0.003 0.000 0.811 74 L CB 0.366 42.472 42.059 0.078 0.000 0.989 74 L HN 0.835 nan 8.230 nan 0.000 0.467 75 S N -1.451 114.249 115.700 0.000 0.000 2.565 75 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 75 S C -0.277 174.327 174.600 0.007 0.000 1.153 75 S CA -0.211 57.992 58.200 0.005 0.000 0.835 75 S CB 1.861 65.073 63.200 0.020 0.000 1.122 75 S HN 0.478 nan 8.310 nan 0.000 0.462 76 G N 1.437 110.241 108.800 0.007 0.000 2.760 76 G HA2 0.005 3.965 3.960 -0.000 0.000 0.246 76 G HA3 0.005 3.965 3.960 -0.000 0.000 0.246 76 G C -1.274 173.630 174.900 0.007 0.000 1.359 76 G CA -0.433 44.674 45.100 0.011 0.000 0.861 76 G HN 0.927 nan 8.290 nan 0.000 0.541 77 K N -0.223 120.185 120.400 0.013 0.000 2.267 77 K HA 0.765 5.085 4.320 -0.000 0.000 0.246 77 K C 0.371 176.986 176.600 0.024 0.000 0.954 77 K CA -0.283 56.014 56.287 0.016 0.000 0.824 77 K CB 2.188 34.698 32.500 0.016 0.000 1.167 77 K HN 1.250 nan 8.250 nan 0.000 0.431 78 G N -0.018 108.800 108.800 0.030 0.000 2.687 78 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 78 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 78 G C -1.436 173.495 174.900 0.053 0.000 1.420 78 G CA -0.469 44.656 45.100 0.042 0.000 0.796 78 G HN 0.341 nan 8.290 nan 0.000 0.485 79 T N 0.814 115.406 114.554 0.063 0.000 2.847 79 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 79 T C -0.796 173.971 174.700 0.111 0.000 0.998 79 T CA -0.284 61.862 62.100 0.076 0.000 0.967 79 T CB 1.428 70.324 68.868 0.047 0.000 0.954 79 T HN 0.536 nan 8.240 nan 0.000 0.441 80 L N 4.070 125.391 121.223 0.163 0.000 2.290 80 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 80 L C 0.190 177.216 176.870 0.261 0.000 1.078 80 L CA 0.576 55.551 54.840 0.224 0.000 0.815 80 L CB 0.643 42.840 42.059 0.229 0.000 1.162 80 L HN 0.574 nan 8.230 nan 0.000 0.435 84 N N 0.809 119.614 118.700 0.175 0.000 2.708 84 N HA -0.158 4.581 4.740 -0.000 0.000 0.251 84 N C -0.547 174.960 175.510 -0.004 0.000 1.123 84 N CA 1.401 54.463 53.050 0.020 0.000 0.739 84 N CB -0.508 37.984 38.487 0.009 0.000 1.113 84 N HN 0.393 nan 8.380 nan 0.000 0.561 85 D N 0.353 120.768 120.400 0.026 0.000 2.433 85 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 85 D C -0.076 176.113 176.300 -0.185 0.000 1.026 85 D CA -0.271 53.655 54.000 -0.124 0.000 0.884 85 D CB 1.396 42.085 40.800 -0.184 0.000 1.384 85 D HN 0.005 nan 8.370 nan 0.000 0.477 86 Q N 0.759 120.344 119.800 -0.358 0.000 2.316 86 Q HA 0.429 4.769 4.340 -0.000 0.000 0.264 86 Q C -1.577 174.168 176.000 -0.426 0.000 0.987 86 Q CA -0.623 55.041 55.803 -0.232 0.000 0.852 86 Q CB 1.325 29.981 28.738 -0.135 0.000 1.287 86 Q HN 0.359 nan 8.270 nan 0.000 0.448 87 Y N 3.447 123.765 120.300 0.031 0.000 2.373 87 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 87 Y C -2.218 173.694 175.900 0.021 0.000 0.979 87 Y CA -2.672 55.442 58.100 0.023 0.000 1.080 87 Y CB 1.429 39.903 38.460 0.025 0.000 1.190 87 Y HN 0.559 nan 8.280 nan 0.000 0.446 88 P HA 0.226 nan 4.420 nan 0.000 0.271 88 P C -0.553 176.801 177.300 0.091 0.000 1.216 88 P CA 0.104 63.259 63.100 0.093 0.000 0.776 88 P CB 1.060 32.796 31.700 0.060 0.000 0.881 89 I N -0.921 119.686 120.570 0.062 0.000 2.892 89 I HA 0.943 5.113 4.170 -0.000 0.000 0.306 89 I C -1.039 175.084 176.117 0.010 0.000 1.078 89 I CA -1.389 59.930 61.300 0.031 0.000 1.032 89 I CB 2.462 40.478 38.000 0.026 0.000 1.229 89 I HN 0.396 nan 8.210 nan 0.000 0.435 90 A N 3.573 126.384 122.820 -0.016 0.000 2.599 90 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 90 A C -3.072 174.473 177.584 -0.065 0.000 1.101 90 A CA -1.506 50.516 52.037 -0.025 0.000 0.674 90 A CB 1.093 20.087 19.000 -0.010 0.000 1.277 90 A HN 0.547 nan 8.150 nan 0.000 0.419 91 P HA 0.324 nan 4.420 nan 0.000 0.262 91 P C 0.990 178.198 177.300 -0.153 0.000 1.182 91 P CA 2.319 65.352 63.100 -0.111 0.000 0.761 91 P CB 0.575 32.242 31.700 -0.055 0.000 0.795 92 G N 1.731 110.333 108.800 -0.331 0.000 2.175 92 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 92 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 92 G C -0.106 174.634 174.900 -0.268 0.000 0.982 92 G CA -0.301 44.598 45.100 -0.335 0.000 0.641 92 G HN 0.494 nan 8.290 nan 0.000 0.527 93 D N -0.209 120.048 120.400 -0.237 0.000 2.341 93 D HA 0.600 5.240 4.640 -0.000 0.000 0.245 93 D C -0.227 176.062 176.300 -0.018 0.000 1.106 93 D CA 0.084 54.035 54.000 -0.081 0.000 0.905 93 D CB 1.129 41.891 40.800 -0.063 0.000 1.202 93 D HN 0.194 nan 8.370 nan 0.000 0.426 94 F N 1.849 121.779 119.950 -0.033 0.000 2.540 94 F HA 0.524 5.051 4.527 -0.000 0.000 0.317 94 F C -1.354 174.404 175.800 -0.070 0.000 1.104 94 F CA -0.849 57.180 58.000 0.049 0.000 0.913 94 F CB 1.490 40.586 39.000 0.161 0.000 1.170 94 F HN 0.084 nan 8.300 nan 0.000 0.450 95 V N 5.443 124.873 119.914 -0.807 0.000 2.638 95 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 95 V C -0.741 174.561 176.094 -1.320 0.000 1.052 95 V CA -0.044 61.739 62.300 -0.861 0.000 0.885 95 V CB 1.491 32.973 31.823 -0.567 0.000 0.999 95 V HN 1.088 nan 8.190 nan 0.000 0.424 96 G N 4.760 112.849 108.800 -1.186 0.000 2.519 96 G HA2 0.718 4.678 3.960 -0.000 0.000 0.307 96 G HA3 0.718 4.678 3.960 -0.000 0.000 0.307 96 G C -1.661 172.653 174.900 -0.976 0.000 1.266 96 G CA -0.514 44.050 45.100 -0.893 0.000 0.970 96 G HN 0.549 nan 8.290 nan 0.000 0.481 97 F N 1.543 121.400 119.950 -0.154 0.000 2.443 97 F HA 0.360 4.887 4.527 -0.000 0.000 0.369 97 F C -2.085 173.688 175.800 -0.044 0.000 1.090 97 F CA -2.050 55.891 58.000 -0.098 0.000 1.129 97 F CB 1.954 40.901 39.000 -0.087 0.000 1.367 97 F HN 0.138 nan 8.300 nan 0.000 0.465 98 P HA 0.010 nan 4.420 nan 0.000 0.268 98 P C -0.162 177.175 177.300 0.063 0.000 1.208 98 P CA -0.367 62.763 63.100 0.050 0.000 0.777 98 P CB 0.493 32.207 31.700 0.024 0.000 0.875 99 C N 3.331 122.644 119.300 0.022 0.000 2.597 99 C HA -0.030 4.430 4.460 -0.000 0.000 0.412 99 C C 1.504 176.479 174.990 -0.026 0.000 1.348 99 C CA 0.527 59.504 59.018 -0.069 0.000 1.769 99 C CB -1.663 25.994 27.740 -0.138 0.000 2.641 99 C HN 0.778 nan 8.230 nan 0.000 0.612 100 H N -0.525 118.484 119.070 -0.102 0.000 3.366 100 H HA -0.281 4.275 4.556 -0.000 0.000 0.233 100 H C 1.462 176.740 175.328 -0.082 0.000 1.102 100 H CA 1.260 57.210 56.048 -0.163 0.000 1.184 100 H CB -1.547 28.081 29.762 -0.224 0.000 1.216 100 H HN 0.880 nan 8.280 nan 0.000 0.317 101 A N 0.710 123.572 122.820 0.071 0.000 1.874 101 A HA 0.524 4.844 4.320 -0.000 0.000 0.214 101 A C 1.327 178.955 177.584 0.073 0.000 1.189 101 A CA 1.380 53.457 52.037 0.067 0.000 0.615 101 A CB 0.369 19.408 19.000 0.065 0.000 0.830 101 A HN 0.850 nan 8.150 nan 0.000 0.443 102 A N -1.645 121.238 122.820 0.105 0.000 2.512 102 A HA 0.629 4.949 4.320 -0.000 0.000 0.294 102 A C -0.272 177.296 177.584 -0.026 0.000 1.054 102 A CA -0.004 52.094 52.037 0.101 0.000 0.756 102 A CB 0.185 19.315 19.000 0.216 0.000 1.293 102 A HN 1.474 nan 8.150 nan 0.000 0.395 103 A N 2.943 125.645 122.820 -0.197 0.000 2.425 103 A HA 0.707 5.027 4.320 -0.000 0.000 0.249 103 A C 0.174 177.417 177.584 -0.569 0.000 1.084 103 A CA 0.342 52.013 52.037 -0.610 0.000 0.781 103 A CB 0.027 18.439 19.000 -0.980 0.000 1.019 103 A HN 1.922 nan 8.150 nan 0.000 0.490 104 H N -0.045 118.493 119.070 -0.888 0.000 3.017 104 H HA 0.797 5.353 4.556 -0.000 0.000 0.346 104 H C -1.483 173.684 175.328 -0.269 0.000 1.286 104 H CA -0.057 55.753 56.048 -0.397 0.000 1.120 104 H CB 1.244 30.776 29.762 -0.383 0.000 1.860 104 H HN 0.828 nan 8.280 nan 0.000 0.542 105 S N 1.070 116.716 115.700 -0.090 0.000 2.570 105 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 105 S C -1.579 173.108 174.600 0.145 0.000 1.149 105 S CA -0.742 57.386 58.200 -0.121 0.000 0.837 105 S CB 1.357 64.554 63.200 -0.004 0.000 1.124 105 S HN 0.551 nan 8.310 nan 0.000 0.465 106 I N 2.323 122.969 120.570 0.127 0.000 2.509 106 I HA 0.550 4.720 4.170 -0.000 0.000 0.293 106 I C -0.378 175.787 176.117 0.081 0.000 1.020 106 I CA -0.472 60.912 61.300 0.140 0.000 1.088 106 I CB 2.150 40.250 38.000 0.167 0.000 1.267 106 I HN 0.543 nan 8.210 nan 0.000 0.430 107 S N 4.500 120.240 115.700 0.066 0.000 2.521 107 S HA 0.397 4.867 4.470 -0.000 0.000 0.295 107 S C -0.855 173.769 174.600 0.041 0.000 1.098 107 S CA -0.700 57.525 58.200 0.042 0.000 0.999 107 S CB 1.301 64.515 63.200 0.024 0.000 1.034 107 S HN 0.591 nan 8.310 nan 0.000 0.483 108 N N 3.258 121.979 118.700 0.035 0.000 2.521 108 N HA 0.250 4.990 4.740 -0.000 0.000 0.236 108 N C -0.555 174.970 175.510 0.024 0.000 1.067 108 N CA -0.260 52.810 53.050 0.032 0.000 0.939 108 N CB 0.606 39.114 38.487 0.034 0.000 1.201 108 N HN 0.578 nan 8.380 nan 0.000 0.511 109 D N 1.654 122.067 120.400 0.021 0.000 2.388 109 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 109 D C 0.957 177.266 176.300 0.014 0.000 1.133 109 D CA -0.062 53.947 54.000 0.015 0.000 0.831 109 D CB 0.427 41.233 40.800 0.010 0.000 0.962 109 D HN 0.597 nan 8.370 nan 0.000 0.502 110 G N 0.409 109.220 108.800 0.017 0.000 2.509 110 G HA2 0.249 4.209 3.960 -0.000 0.000 0.269 110 G HA3 0.249 4.209 3.960 -0.000 0.000 0.269 110 G C 1.110 176.019 174.900 0.015 0.000 1.416 110 G CA 0.280 45.389 45.100 0.015 0.000 1.052 110 G HN 0.119 nan 8.290 nan 0.000 0.542 111 T N -2.778 111.785 114.554 0.014 0.000 2.990 111 T HA 0.251 4.601 4.350 -0.000 0.000 0.249 111 T C 0.597 175.307 174.700 0.016 0.000 1.039 111 T CA 0.224 62.333 62.100 0.014 0.000 1.036 111 T CB 0.022 68.897 68.868 0.012 0.000 0.994 111 T HN 0.521 nan 8.240 nan 0.000 0.489 112 E N 1.871 122.081 120.200 0.017 0.000 2.280 112 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 112 E C -0.640 175.974 176.600 0.023 0.000 1.064 112 E CA -0.861 55.550 56.400 0.019 0.000 0.900 112 E CB 0.547 30.258 29.700 0.018 0.000 1.123 112 E HN 0.003 nan 8.360 nan 0.000 0.418 113 T N 1.475 116.045 114.554 0.026 0.000 2.940 113 T HA 0.087 4.437 4.350 -0.000 0.000 0.309 113 T C -0.281 174.438 174.700 0.031 0.000 1.056 113 T CA -0.183 61.936 62.100 0.031 0.000 1.137 113 T CB 0.147 69.035 68.868 0.034 0.000 0.976 113 T HN 0.177 nan 8.240 nan 0.000 0.547 114 L N 5.427 126.672 121.223 0.036 0.000 2.272 114 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 114 L C -0.874 176.022 176.870 0.044 0.000 1.032 114 L CA -0.319 54.543 54.840 0.036 0.000 0.810 114 L CB 0.858 42.941 42.059 0.039 0.000 1.205 114 L HN 0.417 nan 8.230 nan 0.000 0.422 115 V N 4.975 124.914 119.914 0.042 0.000 2.448 115 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 115 V C -0.274 175.855 176.094 0.059 0.000 1.025 115 V CA -0.417 61.915 62.300 0.054 0.000 0.859 115 V CB 1.212 33.066 31.823 0.052 0.000 0.988 115 V HN 0.935 nan 8.190 nan 0.000 0.431 116 C N 4.793 124.142 119.300 0.082 0.000 2.889 116 C HA 0.649 5.109 4.460 -0.000 0.000 0.307 116 C C -0.268 174.807 174.990 0.142 0.000 1.251 116 C CA -0.977 58.103 59.018 0.103 0.000 1.593 116 C CB 1.943 29.744 27.740 0.102 0.000 2.104 116 C HN 0.762 nan 8.230 nan 0.000 0.476 117 L N 2.041 123.376 121.223 0.187 0.000 2.282 117 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 117 L C -0.697 176.293 176.870 0.201 0.000 1.033 117 L CA -0.259 54.698 54.840 0.196 0.000 0.807 117 L CB 1.299 43.490 42.059 0.219 0.000 1.209 117 L HN 0.428 nan 8.230 nan 0.000 0.423 118 V N 5.558 125.594 119.914 0.203 0.000 2.459 118 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 118 V C -0.050 176.176 176.094 0.219 0.000 1.029 118 V CA -0.384 62.041 62.300 0.208 0.000 0.874 118 V CB 2.025 33.972 31.823 0.207 0.000 0.985 118 V HN 0.503 nan 8.190 nan 0.000 0.438 119 I N 3.888 124.567 120.570 0.181 0.000 2.447 119 I HA 0.783 4.952 4.170 -0.000 0.000 0.287 119 I C 0.394 176.590 176.117 0.132 0.000 1.023 119 I CA -0.202 61.187 61.300 0.148 0.000 1.083 119 I CB 2.066 40.148 38.000 0.138 0.000 1.245 119 I HN 0.746 nan 8.210 nan 0.000 0.434 120 G N 4.316 113.186 108.800 0.117 0.000 2.660 120 G HA2 0.489 4.448 3.960 -0.000 0.000 0.294 120 G HA3 0.489 4.448 3.960 -0.000 0.000 0.294 120 G C -1.462 173.470 174.900 0.054 0.000 1.369 120 G CA -0.536 44.607 45.100 0.071 0.000 0.912 120 G HN 0.481 nan 8.290 nan 0.000 0.479 121 Q N -0.173 119.640 119.800 0.022 0.000 2.394 121 Q HA 0.326 4.666 4.340 -0.000 0.000 0.248 121 Q C -0.146 175.875 176.000 0.036 0.000 0.992 121 Q CA 0.229 56.053 55.803 0.035 0.000 0.888 121 Q CB 1.217 29.970 28.738 0.025 0.000 1.257 121 Q HN 0.322 nan 8.270 nan 0.000 0.462 122 R N 2.206 122.746 120.500 0.067 0.000 2.337 122 R HA 0.451 4.791 4.340 -0.000 0.000 0.319 122 R C -0.974 175.372 176.300 0.076 0.000 0.954 122 R CA -0.304 55.837 56.100 0.068 0.000 0.840 122 R CB 0.729 31.076 30.300 0.080 0.000 1.164 122 R HN 0.445 nan 8.270 nan 0.000 0.472 123 L N 1.561 122.811 121.223 0.046 0.000 2.333 123 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 123 L C 0.609 177.487 176.870 0.013 0.000 1.010 123 L CA -0.829 54.031 54.840 0.034 0.000 0.818 123 L CB 1.992 44.067 42.059 0.026 0.000 1.306 123 L HN 0.474 nan 8.230 nan 0.000 0.430 124 D N -0.056 120.346 120.400 0.003 0.000 2.224 124 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 124 D C 0.137 176.410 176.300 -0.045 0.000 0.965 124 D CA 1.289 55.285 54.000 -0.007 0.000 0.852 124 D CB 0.387 41.185 40.800 -0.003 0.000 0.947 124 D HN 0.460 nan 8.370 nan 0.000 0.494 125 Q N 0.215 119.966 119.800 -0.082 0.000 2.337 125 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 125 Q C -1.284 174.633 176.000 -0.140 0.000 1.043 125 Q CA -0.617 55.104 55.803 -0.138 0.000 0.794 125 Q CB 2.622 31.234 28.738 -0.211 0.000 1.281 125 Q HN -0.139 nan 8.270 nan 0.000 0.446 126 D N 0.692 121.032 120.400 -0.100 0.000 2.599 126 D HA 0.566 5.206 4.640 -0.000 0.000 0.252 126 D C -1.692 174.596 176.300 -0.020 0.000 1.232 126 D CA -0.503 53.510 54.000 0.021 0.000 0.819 126 D CB 2.452 43.278 40.800 0.044 0.000 1.401 126 D HN 0.218 nan 8.370 nan 0.000 0.429 127 V N 1.123 121.045 119.914 0.013 0.000 2.588 127 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 127 V C -0.553 175.266 176.094 -0.459 0.000 1.042 127 V CA -0.741 61.372 62.300 -0.312 0.000 0.877 127 V CB 1.849 33.416 31.823 -0.426 0.000 0.996 127 V HN 0.432 nan 8.190 nan 0.000 0.425 128 V N 3.129 122.728 119.914 -0.524 0.000 2.525 128 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 128 V C -0.930 174.755 176.094 -0.682 0.000 1.034 128 V CA -0.705 61.236 62.300 -0.597 0.000 0.863 128 V CB 1.962 33.399 31.823 -0.644 0.000 0.999 128 V HN 0.813 nan 8.190 nan 0.000 0.423 129 D N 2.848 122.900 120.400 -0.580 0.000 2.210 129 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 129 D C -0.963 174.935 176.300 -0.670 0.000 1.062 129 D CA 0.062 53.789 54.000 -0.456 0.000 0.891 129 D CB 1.638 42.337 40.800 -0.170 0.000 1.186 129 D HN 0.508 nan 8.370 nan 0.000 0.432 130 Y N 1.035 121.288 120.300 -0.078 0.000 2.805 130 Y HA 0.250 4.800 4.550 -0.000 0.000 0.339 130 Y C -1.678 174.235 175.900 0.020 0.000 1.012 130 Y CA -1.935 56.139 58.100 -0.045 0.000 1.262 130 Y CB 1.602 40.026 38.460 -0.060 0.000 1.100 130 Y HN 0.238 nan 8.280 nan 0.000 0.559 131 P HA -0.130 nan 4.420 nan 0.000 0.218 131 P C 0.953 178.388 177.300 0.226 0.000 1.149 131 P CA 1.441 64.658 63.100 0.195 0.000 0.817 131 P CB 0.467 32.303 31.700 0.227 0.000 0.785 132 N N -1.095 117.743 118.700 0.230 0.000 2.457 132 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 132 N C 1.428 176.996 175.510 0.097 0.000 1.050 132 N CA 0.869 53.991 53.050 0.119 0.000 0.906 132 N CB -0.367 38.149 38.487 0.048 0.000 0.968 132 N HN 0.258 nan 8.380 nan 0.000 0.445 133 Q N -0.505 119.371 119.800 0.126 0.000 2.356 133 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 133 Q C -0.293 175.807 176.000 0.167 0.000 0.901 133 Q CA -0.119 55.739 55.803 0.092 0.000 0.938 133 Q CB -0.169 28.584 28.738 0.025 0.000 1.081 133 Q HN 0.385 nan 8.270 nan 0.000 0.517 134 H N 0.431 119.541 119.070 0.066 0.000 2.713 134 H HA -0.170 4.386 4.556 -0.000 0.000 0.311 134 H C -0.955 174.412 175.328 0.065 0.000 1.175 134 H CA 0.962 57.045 56.048 0.060 0.000 1.143 134 H CB -1.129 28.659 29.762 0.043 0.000 1.434 134 H HN 0.092 nan 8.280 nan 0.000 0.418 135 K N 0.310 120.745 120.400 0.058 0.000 2.482 135 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 135 K C -0.351 176.278 176.600 0.047 0.000 0.969 135 K CA -1.116 55.199 56.287 0.048 0.000 0.842 135 K CB 2.835 35.392 32.500 0.095 0.000 1.359 135 K HN 0.188 nan 8.250 nan 0.000 0.441 136 R N 1.857 122.339 120.500 -0.030 0.000 2.561 136 R HA 0.393 4.733 4.340 -0.000 0.000 0.297 136 R C -1.688 174.480 176.300 -0.220 0.000 0.969 136 R CA -0.791 55.185 56.100 -0.208 0.000 0.879 136 R CB 1.063 31.137 30.300 -0.376 0.000 1.178 136 R HN 0.482 nan 8.270 nan 0.000 0.445 137 L N 4.852 125.938 121.223 -0.228 0.000 2.287 137 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 137 L C -1.754 174.889 176.870 -0.379 0.000 1.022 137 L CA -0.312 54.450 54.840 -0.129 0.000 0.814 137 L CB 0.936 43.060 42.059 0.109 0.000 1.217 137 L HN 0.571 nan 8.230 nan 0.000 0.420 138 Y N 4.779 125.036 120.300 -0.073 0.000 2.353 138 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 138 Y C 0.226 176.029 175.900 -0.162 0.000 0.972 138 Y CA -0.401 57.633 58.100 -0.110 0.000 1.157 138 Y CB 0.935 39.360 38.460 -0.058 0.000 1.157 138 Y HN 0.530 nan 8.280 nan 0.000 0.495 139 R N 3.510 123.925 120.500 -0.141 0.000 2.310 139 R HA 0.423 4.763 4.340 -0.000 0.000 0.324 139 R C -1.444 174.774 176.300 -0.136 0.000 0.955 139 R CA -0.467 55.453 56.100 -0.300 0.000 0.830 139 R CB 0.415 30.325 30.300 -0.651 0.000 1.154 139 R HN 0.667 nan 8.270 nan 0.000 0.458 140 N N 4.201 122.872 118.700 -0.049 0.000 2.617 140 N HA 0.130 4.870 4.740 -0.000 0.000 0.263 140 N C -1.182 174.338 175.510 0.017 0.000 1.074 140 N CA -0.440 52.598 53.050 -0.020 0.000 0.841 140 N CB 1.310 39.792 38.487 -0.008 0.000 1.221 140 N HN 0.717 nan 8.380 nan 0.000 0.529 141 N N 1.585 120.293 118.700 0.012 0.000 2.686 141 N HA -0.254 4.486 4.740 -0.000 0.000 0.261 141 N C 0.957 176.515 175.510 0.080 0.000 1.001 141 N CA 1.211 54.283 53.050 0.038 0.000 0.764 141 N CB -0.525 37.974 38.487 0.021 0.000 0.898 141 N HN 0.973 nan 8.380 nan 0.000 0.544 142 G N -0.096 108.792 108.800 0.147 0.000 2.268 142 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.240 142 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.240 142 G C -0.118 174.938 174.900 0.259 0.000 1.010 142 G CA 0.549 45.770 45.100 0.201 0.000 0.618 142 G HN 0.616 nan 8.290 nan 0.000 0.516 143 E N 0.353 120.678 120.200 0.208 0.000 2.223 143 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 143 E C -0.667 176.138 176.600 0.341 0.000 1.046 143 E CA -0.941 55.587 56.400 0.213 0.000 0.857 143 E CB 0.278 30.042 29.700 0.107 0.000 1.055 143 E HN 0.265 nan 8.360 nan 0.000 0.409 144 W N 3.532 124.818 121.300 -0.022 0.000 2.475 144 W HA 0.386 5.046 4.660 -0.000 0.000 0.317 144 W C -0.466 176.069 176.519 0.026 0.000 1.046 144 W CA -0.720 56.614 57.345 -0.019 0.000 1.215 144 W CB 0.949 30.351 29.460 -0.096 0.000 1.335 144 W HN 0.445 nan 8.180 nan 0.000 0.471 145 N N 3.214 122.070 118.700 0.259 0.000 2.448 145 N HA 0.428 5.168 4.740 -0.000 0.000 0.279 145 N C -1.736 173.934 175.510 0.266 0.000 1.025 145 N CA -0.790 52.401 53.050 0.235 0.000 0.898 145 N CB 1.827 40.441 38.487 0.212 0.000 1.303 145 N HN 0.161 nan 8.380 nan 0.000 0.495 146 L N 3.750 125.114 121.223 0.235 0.000 2.296 146 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 146 L C -1.166 175.812 176.870 0.179 0.000 1.023 146 L CA -0.606 54.364 54.840 0.217 0.000 0.812 146 L CB 1.438 43.646 42.059 0.249 0.000 1.223 146 L HN 0.202 nan 8.230 nan 0.000 0.421 147 V N 4.269 124.280 119.914 0.162 0.000 2.577 147 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 147 V C -0.382 175.766 176.094 0.090 0.000 1.042 147 V CA -0.968 61.421 62.300 0.148 0.000 0.872 147 V CB 1.650 33.618 31.823 0.240 0.000 0.998 147 V HN 0.664 nan 8.190 nan 0.000 0.423 151 D N 0.434 120.873 120.400 0.065 0.000 2.340 151 D HA 0.269 4.909 4.640 -0.000 0.000 0.217 151 D C 0.152 176.488 176.300 0.060 0.000 1.081 151 D CA 0.402 54.438 54.000 0.060 0.000 0.842 151 D CB 0.418 41.256 40.800 0.063 0.000 0.934 151 D HN 0.534 nan 8.370 nan 0.000 0.511 152 I N 1.225 121.832 120.570 0.062 0.000 2.315 152 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 152 I C 0.606 176.757 176.117 0.058 0.000 1.006 152 I CA -0.580 60.763 61.300 0.072 0.000 1.265 152 I CB 1.331 39.386 38.000 0.093 0.000 1.387 152 I HN -0.418 nan 8.210 nan 0.000 0.475 153 R N 6.231 126.761 120.500 0.049 0.000 2.207 153 R HA 0.475 4.815 4.340 -0.000 0.000 0.334 153 R C -1.142 175.184 176.300 0.043 0.000 1.013 153 R CA -0.541 55.583 56.100 0.041 0.000 0.858 153 R CB 1.128 31.446 30.300 0.030 0.000 1.094 153 R HN 0.426 nan 8.270 nan 0.000 0.457 154 V N 6.823 126.764 119.914 0.045 0.000 2.498 154 V HA 0.252 4.371 4.120 -0.000 0.000 0.279 154 V C 0.424 176.539 176.094 0.035 0.000 1.048 154 V CA -0.324 62.004 62.300 0.046 0.000 0.967 154 V CB 1.205 33.057 31.823 0.048 0.000 0.988 154 V HN 0.637 nan 8.190 nan 0.000 0.473 155 L N 5.383 126.626 121.223 0.033 0.000 2.322 155 L HA 0.681 5.020 4.340 -0.000 0.000 0.269 155 L C 0.399 177.283 176.870 0.024 0.000 1.012 155 L CA -0.979 53.876 54.840 0.025 0.000 0.815 155 L CB 1.689 43.761 42.059 0.020 0.000 1.295 155 L HN 0.701 nan 8.230 nan 0.000 0.438 156 R N 0.407 120.918 120.500 0.018 0.000 2.459 156 R HA 0.299 4.638 4.340 -0.000 0.000 0.281 156 R C 0.009 176.318 176.300 0.015 0.000 1.050 156 R CA -0.736 55.374 56.100 0.016 0.000 1.055 156 R CB 1.095 31.402 30.300 0.012 0.000 1.045 156 R HN 0.701 nan 8.270 nan 0.000 0.495 157 E N 0.000 120.209 120.200 0.015 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.409 56.400 0.014 0.000 0.976 157 E CB 0.000 29.707 29.700 0.012 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440