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 2bv8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.585 122.813 121.223 0.009 0.000 2.362 2 L HA 0.665 5.005 4.340 0.000 0.000 0.271 2 L C -1.019 175.869 176.870 0.030 0.000 1.002 2 L CA -0.832 54.020 54.840 0.020 0.000 0.818 2 L CB 2.024 44.093 42.059 0.017 0.000 1.298 2 L HN 0.856 nan 8.230 nan 0.000 0.420 3 D N 1.266 121.703 120.400 0.062 0.000 2.549 3 D HA 0.400 5.040 4.640 0.000 0.000 0.270 3 D C 0.834 177.170 176.300 0.059 0.000 1.181 3 D CA -0.376 53.675 54.000 0.086 0.000 1.070 3 D CB 1.083 41.982 40.800 0.166 0.000 1.154 3 D HN 0.466 nan 8.370 nan 0.000 0.602 4 A N -0.868 121.939 122.820 -0.020 0.000 1.972 4 A HA -0.065 4.255 4.320 0.000 0.000 0.219 4 A C 1.943 179.378 177.584 -0.247 0.000 1.169 4 A CA 1.042 52.962 52.037 -0.195 0.000 0.635 4 A CB -1.054 17.727 19.000 -0.365 0.000 0.810 4 A HN 0.505 nan 8.150 nan 0.000 0.446 5 F N 0.123 120.080 119.950 0.013 0.000 2.098 5 F HA 0.018 4.545 4.527 0.000 0.000 0.294 5 F C 2.830 178.633 175.800 0.005 0.000 1.107 5 F CA 0.903 58.909 58.000 0.010 0.000 1.234 5 F CB -0.864 38.141 39.000 0.008 0.000 1.002 5 F HN 0.220 nan 8.300 nan 0.000 0.472 6 A N 0.215 123.156 122.820 0.202 0.000 1.940 6 A HA -0.268 4.052 4.320 0.000 0.000 0.219 6 A C 2.255 179.871 177.584 0.054 0.000 1.176 6 A CA 2.054 54.153 52.037 0.102 0.000 0.631 6 A CB -0.880 18.167 19.000 0.078 0.000 0.814 6 A HN 0.388 nan 8.150 nan 0.000 0.446 7 K N -0.323 120.098 120.400 0.036 0.000 2.097 7 K HA -0.099 4.221 4.320 0.000 0.000 0.206 7 K C 1.750 178.356 176.600 0.009 0.000 1.049 7 K CA 1.656 57.951 56.287 0.013 0.000 0.933 7 K CB -0.232 32.267 32.500 -0.002 0.000 0.717 7 K HN 0.258 nan 8.250 nan 0.000 0.442 8 V N 0.629 120.548 119.914 0.009 0.000 2.379 8 V HA -0.188 3.933 4.120 0.000 0.000 0.245 8 V C 2.302 178.410 176.094 0.023 0.000 1.044 8 V CA 1.236 63.542 62.300 0.010 0.000 1.036 8 V CB 0.018 31.844 31.823 0.004 0.000 0.664 8 V HN 0.150 nan 8.190 nan 0.000 0.453 9 V N 0.419 120.356 119.914 0.038 0.000 2.343 9 V HA -0.274 3.846 4.120 0.000 0.000 0.247 9 V C 2.733 178.830 176.094 0.005 0.000 1.051 9 V CA 2.099 64.414 62.300 0.025 0.000 1.036 9 V CB -1.034 30.809 31.823 0.034 0.000 0.654 9 V HN 0.562 nan 8.190 nan 0.000 0.451 10 A N -0.698 122.127 122.820 0.009 0.000 1.908 10 A HA -0.302 4.018 4.320 0.000 0.000 0.218 10 A C 2.150 179.731 177.584 -0.004 0.000 1.181 10 A CA 2.063 54.100 52.037 -0.000 0.000 0.627 10 A CB -0.462 18.540 19.000 0.003 0.000 0.818 10 A HN 0.670 nan 8.150 nan 0.000 0.445 11 Q N -0.725 119.075 119.800 -0.000 0.000 2.119 11 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 11 Q C 2.389 178.387 176.000 -0.003 0.000 0.972 11 Q CA 1.173 56.976 55.803 -0.001 0.000 0.847 11 Q CB -0.360 28.378 28.738 0.002 0.000 0.903 11 Q HN 0.674 nan 8.270 nan 0.000 0.433 12 A N 1.397 124.215 122.820 -0.003 0.000 1.898 12 A HA -0.229 4.091 4.320 0.000 0.000 0.216 12 A C 1.706 179.274 177.584 -0.028 0.000 1.181 12 A CA 1.756 53.789 52.037 -0.007 0.000 0.620 12 A CB -0.542 18.457 19.000 -0.002 0.000 0.819 12 A HN 0.362 nan 8.150 nan 0.000 0.442 13 D N -0.150 120.229 120.400 -0.036 0.000 2.144 13 D HA -0.031 4.609 4.640 0.000 0.000 0.199 13 D C 1.952 178.230 176.300 -0.036 0.000 0.984 13 D CA 1.482 55.452 54.000 -0.050 0.000 0.834 13 D CB -0.172 40.600 40.800 -0.046 0.000 0.955 13 D HN 0.334 nan 8.370 nan 0.000 0.465 14 A N -0.076 122.731 122.820 -0.022 0.000 2.019 14 A HA -0.087 4.233 4.320 0.000 0.000 0.219 14 A C 2.093 179.669 177.584 -0.013 0.000 1.164 14 A CA 0.987 53.015 52.037 -0.016 0.000 0.644 14 A CB -0.312 18.682 19.000 -0.010 0.000 0.805 14 A HN 0.209 nan 8.150 nan 0.000 0.449 15 R N -1.420 119.073 120.500 -0.012 0.000 2.334 15 R HA 0.228 4.568 4.340 0.000 0.000 0.216 15 R C 1.006 177.301 176.300 -0.009 0.000 0.905 15 R CA 0.427 56.525 56.100 -0.005 0.000 1.064 15 R CB 0.046 30.348 30.300 0.004 0.000 1.046 15 R HN 0.587 nan 8.270 nan 0.000 0.508 16 G N 2.073 110.856 108.800 -0.028 0.000 2.273 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 16 G C -0.391 174.483 174.900 -0.044 0.000 1.047 16 G CA 0.373 45.446 45.100 -0.045 0.000 0.869 16 G HN 0.386 nan 8.290 nan 0.000 0.502 17 E N -1.375 118.798 120.200 -0.044 0.000 2.312 17 E HA 0.623 4.973 4.350 0.000 0.000 0.267 17 E C -0.438 176.148 176.600 -0.023 0.000 0.894 17 E CA -1.072 55.335 56.400 0.010 0.000 0.773 17 E CB 1.319 31.053 29.700 0.056 0.000 1.241 17 E HN 0.084 nan 8.360 nan 0.000 0.432 18 F N 1.057 121.013 119.950 0.010 0.000 2.418 18 F HA 0.135 4.662 4.527 0.000 0.000 0.341 18 F C 0.545 176.354 175.800 0.014 0.000 1.120 18 F CA -0.509 57.498 58.000 0.012 0.000 1.232 18 F CB 0.368 39.375 39.000 0.011 0.000 1.175 18 F HN 0.222 nan 8.300 nan 0.000 0.569 19 L N 2.116 123.461 121.223 0.204 0.000 2.485 19 L HA 0.093 4.433 4.340 0.000 0.000 0.275 19 L C 0.574 177.519 176.870 0.124 0.000 1.207 19 L CA 0.307 55.224 54.840 0.128 0.000 0.855 19 L CB 0.354 42.476 42.059 0.106 0.000 1.114 19 L HN 0.739 nan 8.230 nan 0.000 0.485 20 S N 1.741 117.491 115.700 0.082 0.000 2.645 20 S HA 0.225 4.695 4.470 0.000 0.000 0.266 20 S C 0.990 175.618 174.600 0.046 0.000 1.258 20 S CA -0.658 57.577 58.200 0.058 0.000 0.990 20 S CB 0.540 63.765 63.200 0.042 0.000 0.967 20 S HN 0.596 nan 8.310 nan 0.000 0.556 21 N N 0.898 119.616 118.700 0.030 0.000 2.223 21 N HA -0.075 4.665 4.740 0.000 0.000 0.185 21 N C 1.587 177.112 175.510 0.026 0.000 1.016 21 N CA 1.555 54.620 53.050 0.025 0.000 0.863 21 N CB -0.913 37.582 38.487 0.014 0.000 0.983 21 N HN 0.731 nan 8.380 nan 0.000 0.429 22 T N 1.432 116.000 114.554 0.023 0.000 2.777 22 T HA -0.074 4.276 4.350 0.000 0.000 0.266 22 T C 1.935 176.648 174.700 0.022 0.000 1.040 22 T CA 0.950 63.062 62.100 0.019 0.000 1.141 22 T CB -0.066 68.811 68.868 0.015 0.000 0.868 22 T HN 0.332 nan 8.240 nan 0.000 0.444 23 Q N 0.419 120.236 119.800 0.028 0.000 2.084 23 Q HA 0.043 4.384 4.340 0.000 0.000 0.202 23 Q C 2.359 178.383 176.000 0.040 0.000 0.978 23 Q CA 1.023 56.844 55.803 0.029 0.000 0.844 23 Q CB -0.368 28.392 28.738 0.037 0.000 0.898 23 Q HN 0.458 nan 8.270 nan 0.000 0.426 24 L N 0.729 121.983 121.223 0.052 0.000 2.083 24 L HA -0.212 4.128 4.340 0.000 0.000 0.209 24 L C 1.679 178.583 176.870 0.056 0.000 1.083 24 L CA 0.834 55.713 54.840 0.064 0.000 0.752 24 L CB -0.333 41.762 42.059 0.060 0.000 0.899 24 L HN 0.203 nan 8.230 nan 0.000 0.433 25 D N 0.083 120.506 120.400 0.039 0.000 2.178 25 D HA -0.116 4.524 4.640 0.000 0.000 0.202 25 D C 2.218 178.536 176.300 0.030 0.000 0.974 25 D CA 1.351 55.371 54.000 0.033 0.000 0.841 25 D CB 0.062 40.875 40.800 0.023 0.000 0.953 25 D HN 0.304 nan 8.370 nan 0.000 0.478 26 A N 0.653 123.485 122.820 0.020 0.000 1.898 26 A HA -0.088 4.232 4.320 0.000 0.000 0.216 26 A C 2.349 179.934 177.584 0.000 0.000 1.181 26 A CA 0.788 52.827 52.037 0.002 0.000 0.620 26 A CB -0.699 18.293 19.000 -0.014 0.000 0.819 26 A HN 0.196 nan 8.150 nan 0.000 0.442 27 L N -0.748 120.490 121.223 0.027 0.000 2.093 27 L HA -0.148 4.192 4.340 0.000 0.000 0.208 27 L C 3.013 179.974 176.870 0.153 0.000 1.085 27 L CA 0.929 55.810 54.840 0.069 0.000 0.755 27 L CB -0.549 41.622 42.059 0.188 0.000 0.904 27 L HN 0.414 nan 8.230 nan 0.000 0.435 28 A N 0.598 123.485 122.820 0.112 0.000 1.972 28 A HA -0.254 4.066 4.320 0.000 0.000 0.219 28 A C 2.058 179.690 177.584 0.080 0.000 1.169 28 A CA 2.082 54.179 52.037 0.100 0.000 0.635 28 A CB -0.757 18.283 19.000 0.066 0.000 0.810 28 A HN 0.526 nan 8.150 nan 0.000 0.446 29 N N -0.531 118.202 118.700 0.054 0.000 2.188 29 N HA -0.117 4.623 4.740 0.000 0.000 0.184 29 N C 1.717 177.256 175.510 0.048 0.000 1.018 29 N CA 1.886 54.960 53.050 0.039 0.000 0.858 29 N CB -0.348 38.150 38.487 0.019 0.000 0.989 29 N HN 0.500 nan 8.380 nan 0.000 0.426 30 M N -0.218 119.411 119.600 0.048 0.000 2.159 30 M HA -0.119 4.361 4.480 0.000 0.000 0.263 30 M C 1.475 177.864 176.300 0.148 0.000 1.063 30 M CA 0.953 56.286 55.300 0.055 0.000 1.110 30 M CB -0.226 32.334 32.600 -0.066 0.000 1.374 30 M HN 0.227 nan 8.290 nan 0.000 0.411 31 I N 0.432 121.119 120.570 0.195 0.000 2.286 31 I HA -0.196 3.974 4.170 0.000 0.000 0.248 31 I C 2.708 178.884 176.117 0.097 0.000 1.115 31 I CA 1.435 62.837 61.300 0.169 0.000 1.392 31 I CB -1.568 36.513 38.000 0.134 0.000 1.065 31 I HN 0.208 nan 8.210 nan 0.000 0.418 32 A N 0.366 123.232 122.820 0.077 0.000 1.933 32 A HA -0.167 4.153 4.320 0.000 0.000 0.218 32 A C 2.043 179.658 177.584 0.050 0.000 1.175 32 A CA 1.279 53.347 52.037 0.053 0.000 0.628 32 A CB -0.426 18.600 19.000 0.042 0.000 0.814 32 A HN 0.378 nan 8.150 nan 0.000 0.444 33 E N -0.192 120.042 120.200 0.056 0.000 2.511 33 E HA -0.016 4.334 4.350 0.000 0.000 0.196 33 E C 1.942 178.578 176.600 0.060 0.000 1.066 33 E CA 0.561 56.991 56.400 0.050 0.000 0.871 33 E CB -0.346 29.380 29.700 0.043 0.000 0.863 33 E HN 0.605 nan 8.360 nan 0.000 0.520 34 G N 2.274 111.118 108.800 0.073 0.000 2.491 34 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 34 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 34 G C 1.532 176.466 174.900 0.057 0.000 1.180 34 G CA 0.562 45.708 45.100 0.077 0.000 0.774 34 G HN 0.231 nan 8.290 nan 0.000 0.562 35 N N 0.746 119.472 118.700 0.045 0.000 2.104 35 N HA -0.073 4.667 4.740 0.000 0.000 0.190 35 N C 2.208 177.740 175.510 0.037 0.000 1.024 35 N CA 1.102 54.174 53.050 0.036 0.000 0.853 35 N CB -0.248 38.257 38.487 0.029 0.000 1.008 35 N HN 0.413 nan 8.380 nan 0.000 0.424 36 K N 0.733 121.156 120.400 0.039 0.000 2.097 36 K HA -0.073 4.248 4.320 0.000 0.000 0.205 36 K C 2.128 178.755 176.600 0.046 0.000 1.050 36 K CA 0.647 56.956 56.287 0.038 0.000 0.938 36 K CB -0.045 32.476 32.500 0.035 0.000 0.718 36 K HN 0.136 nan 8.250 nan 0.000 0.442 37 R N 1.328 121.860 120.500 0.054 0.000 2.092 37 R HA -0.068 4.272 4.340 0.000 0.000 0.231 37 R C 2.192 178.528 176.300 0.060 0.000 1.119 37 R CA 0.957 57.095 56.100 0.064 0.000 0.970 37 R CB -0.143 30.202 30.300 0.076 0.000 0.864 37 R HN 0.131 nan 8.270 nan 0.000 0.440 38 L N 0.548 121.802 121.223 0.052 0.000 2.093 38 L HA -0.183 4.157 4.340 0.000 0.000 0.208 38 L C 1.941 178.835 176.870 0.041 0.000 1.085 38 L CA 1.141 56.008 54.840 0.045 0.000 0.755 38 L CB -0.493 41.589 42.059 0.037 0.000 0.904 38 L HN 0.229 nan 8.230 nan 0.000 0.435 39 D N 0.383 120.806 120.400 0.039 0.000 2.144 39 D HA -0.160 4.480 4.640 0.000 0.000 0.199 39 D C 2.281 178.606 176.300 0.042 0.000 0.984 39 D CA 1.315 55.337 54.000 0.036 0.000 0.834 39 D CB 0.025 40.844 40.800 0.032 0.000 0.955 39 D HN 0.337 nan 8.370 nan 0.000 0.465 40 I N 0.542 121.142 120.570 0.050 0.000 2.179 40 I HA -0.228 3.942 4.170 0.000 0.000 0.242 40 I C 2.482 178.636 176.117 0.061 0.000 1.088 40 I CA 0.605 61.941 61.300 0.060 0.000 1.357 40 I CB -0.099 37.944 38.000 0.073 0.000 1.051 40 I HN -0.127 nan 8.210 nan 0.000 0.409 41 V N 1.067 121.015 119.914 0.056 0.000 2.343 41 V HA -0.282 3.838 4.120 0.000 0.000 0.247 41 V C 2.230 178.348 176.094 0.041 0.000 1.051 41 V CA 2.184 64.513 62.300 0.049 0.000 1.036 41 V CB -0.911 30.942 31.823 0.050 0.000 0.654 41 V HN 0.483 nan 8.190 nan 0.000 0.451 42 N N 0.477 119.200 118.700 0.038 0.000 2.120 42 N HA -0.173 4.567 4.740 0.000 0.000 0.188 42 N C 1.964 177.492 175.510 0.031 0.000 1.024 42 N CA 1.560 54.629 53.050 0.031 0.000 0.852 42 N CB -0.218 38.286 38.487 0.028 0.000 1.003 42 N HN 0.387 nan 8.380 nan 0.000 0.424 43 R N -0.170 120.352 120.500 0.036 0.000 2.091 43 R HA -0.036 4.304 4.340 0.000 0.000 0.238 43 R C 2.204 178.528 176.300 0.041 0.000 1.136 43 R CA 1.390 57.512 56.100 0.037 0.000 0.959 43 R CB -0.334 29.991 30.300 0.041 0.000 0.856 43 R HN 0.352 nan 8.270 nan 0.000 0.437 44 I N 1.030 121.630 120.570 0.050 0.000 2.202 44 I HA -0.263 3.907 4.170 0.000 0.000 0.242 44 I C 1.702 177.838 176.117 0.032 0.000 1.091 44 I CA 1.041 62.374 61.300 0.055 0.000 1.368 44 I CB -0.363 37.674 38.000 0.062 0.000 1.058 44 I HN 0.145 nan 8.210 nan 0.000 0.410 45 N N 0.751 119.466 118.700 0.025 0.000 2.104 45 N HA -0.144 4.596 4.740 0.000 0.000 0.190 45 N C 1.887 177.408 175.510 0.018 0.000 1.024 45 N CA 1.600 54.660 53.050 0.017 0.000 0.853 45 N CB -0.451 38.048 38.487 0.020 0.000 1.008 45 N HN 0.205 nan 8.380 nan 0.000 0.424 46 S N 0.358 116.070 115.700 0.020 0.000 2.515 46 S HA 0.103 4.573 4.470 0.000 0.000 0.231 46 S C 0.837 175.447 174.600 0.017 0.000 0.987 46 S CA 0.329 58.540 58.200 0.018 0.000 0.936 46 S CB 0.064 63.275 63.200 0.018 0.000 0.766 46 S HN 0.374 nan 8.310 nan 0.000 0.528 47 N N 0.246 118.958 118.700 0.020 0.000 2.241 47 N HA 0.315 5.055 4.740 0.000 0.000 0.238 47 N C 1.108 176.630 175.510 0.020 0.000 1.244 47 N CA 0.329 53.390 53.050 0.019 0.000 0.880 47 N CB 0.692 39.191 38.487 0.020 0.000 1.179 47 N HN 0.281 nan 8.380 nan 0.000 0.513 48 A N 1.261 124.093 122.820 0.019 0.000 1.908 48 A HA -0.200 4.120 4.320 0.000 0.000 0.218 48 A C 2.396 179.990 177.584 0.017 0.000 1.181 48 A CA 2.314 54.362 52.037 0.018 0.000 0.627 48 A CB -0.560 18.444 19.000 0.007 0.000 0.818 48 A HN 0.391 nan 8.150 nan 0.000 0.445 49 S N 0.124 115.833 115.700 0.015 0.000 2.368 49 S HA 0.032 4.502 4.470 0.000 0.000 0.225 49 S C 2.124 176.733 174.600 0.015 0.000 1.030 49 S CA 1.457 59.666 58.200 0.016 0.000 0.999 49 S CB -0.731 62.477 63.200 0.015 0.000 0.844 49 S HN 0.945 nan 8.310 nan 0.000 0.459 50 A N 1.878 124.705 122.820 0.012 0.000 1.898 50 A HA 0.143 4.463 4.320 0.000 0.000 0.216 50 A C 2.240 179.826 177.584 0.003 0.000 1.181 50 A CA 1.332 53.374 52.037 0.008 0.000 0.620 50 A CB -0.837 18.166 19.000 0.006 0.000 0.819 50 A HN 0.583 nan 8.150 nan 0.000 0.442 51 I N -0.588 119.986 120.570 0.007 0.000 2.163 51 I HA -0.236 3.934 4.170 0.000 0.000 0.243 51 I C 2.396 178.511 176.117 -0.003 0.000 1.085 51 I CA 1.287 62.588 61.300 0.001 0.000 1.347 51 I CB -0.402 37.613 38.000 0.025 0.000 1.044 51 I HN 0.163 nan 8.210 nan 0.000 0.408 52 V N 0.108 120.029 119.914 0.012 0.000 2.237 52 V HA -0.277 3.843 4.120 0.000 0.000 0.245 52 V C 2.539 178.633 176.094 0.000 0.000 1.046 52 V CA 2.318 64.625 62.300 0.011 0.000 1.007 52 V CB -0.597 31.241 31.823 0.025 0.000 0.638 52 V HN 0.370 nan 8.190 nan 0.000 0.445 53 S N 0.629 116.337 115.700 0.013 0.000 2.359 53 S HA -0.203 4.267 4.470 0.000 0.000 0.224 53 S C 1.847 176.448 174.600 0.001 0.000 1.035 53 S CA 1.667 59.880 58.200 0.021 0.000 1.018 53 S CB -0.541 62.677 63.200 0.030 0.000 0.876 53 S HN 0.608 nan 8.310 nan 0.000 0.448 54 N N 1.491 120.185 118.700 -0.010 0.000 2.166 54 N HA -0.010 4.730 4.740 0.000 0.000 0.186 54 N C 1.791 177.268 175.510 -0.056 0.000 1.019 54 N CA 1.043 54.079 53.050 -0.024 0.000 0.856 54 N CB -0.576 37.898 38.487 -0.022 0.000 0.993 54 N HN 0.267 nan 8.380 nan 0.000 0.426 55 S N 0.687 116.345 115.700 -0.070 0.000 2.368 55 S HA 0.014 4.484 4.470 0.000 0.000 0.224 55 S C 2.098 176.584 174.600 -0.189 0.000 1.029 55 S CA 0.935 59.068 58.200 -0.112 0.000 0.988 55 S CB -0.228 62.913 63.200 -0.098 0.000 0.838 55 S HN 0.495 nan 8.310 nan 0.000 0.462 56 A N 1.936 124.637 122.820 -0.197 0.000 1.902 56 A HA -0.117 4.203 4.320 0.000 0.000 0.217 56 A C 2.062 179.376 177.584 -0.450 0.000 1.181 56 A CA 1.646 53.437 52.037 -0.411 0.000 0.623 56 A CB -0.558 18.363 19.000 -0.131 0.000 0.818 56 A HN 0.445 nan 8.150 nan 0.000 0.443 57 R N -0.317 120.114 120.500 -0.114 0.000 2.083 57 R HA -0.129 4.211 4.340 0.000 0.000 0.237 57 R C 2.272 178.541 176.300 -0.052 0.000 1.137 57 R CA 1.638 57.742 56.100 0.007 0.000 0.951 57 R CB -0.434 29.885 30.300 0.032 0.000 0.851 57 R HN 0.425 nan 8.270 nan 0.000 0.434 58 A N 1.038 123.796 122.820 -0.102 0.000 1.898 58 A HA -0.147 4.173 4.320 0.000 0.000 0.216 58 A C 2.061 179.563 177.584 -0.136 0.000 1.181 58 A CA 1.318 53.300 52.037 -0.092 0.000 0.620 58 A CB -0.614 18.332 19.000 -0.089 0.000 0.819 58 A HN 0.430 nan 8.150 nan 0.000 0.442 59 L N -1.300 119.761 121.223 -0.271 0.000 2.017 59 L HA -0.091 4.249 4.340 0.000 0.000 0.208 59 L C 2.050 178.791 176.870 -0.214 0.000 1.073 59 L CA 2.107 56.762 54.840 -0.308 0.000 0.745 59 L CB -0.752 41.008 42.059 -0.498 0.000 0.894 59 L HN 0.296 nan 8.230 nan 0.000 0.432 60 F N 0.264 120.210 119.950 -0.006 0.000 2.365 60 F HA 0.015 4.542 4.527 0.000 0.000 0.300 60 F C 2.514 178.313 175.800 -0.001 0.000 1.090 60 F CA 0.641 58.641 58.000 -0.001 0.000 1.408 60 F CB -1.614 37.389 39.000 0.005 0.000 1.060 60 F HN 0.240 nan 8.300 nan 0.000 0.534 61 A N 0.365 123.256 122.820 0.117 0.000 1.970 61 A HA -0.118 4.202 4.320 0.000 0.000 0.216 61 A C 2.067 179.678 177.584 0.046 0.000 1.170 61 A CA 1.315 53.396 52.037 0.074 0.000 0.645 61 A CB -0.586 18.438 19.000 0.039 0.000 0.816 61 A HN 0.498 nan 8.150 nan 0.000 0.447 62 E N -0.527 119.687 120.200 0.023 0.000 2.318 62 E HA -0.014 4.336 4.350 0.000 0.000 0.193 62 E C 0.194 176.810 176.600 0.028 0.000 0.998 62 E CA 0.304 56.711 56.400 0.013 0.000 0.859 62 E CB -0.066 29.627 29.700 -0.011 0.000 0.812 62 E HN 0.659 nan 8.360 nan 0.000 0.492 63 Q N 1.266 121.100 119.800 0.056 0.000 2.943 63 Q HA 0.164 4.504 4.340 0.000 0.000 0.327 63 Q C -2.056 174.017 176.000 0.121 0.000 0.937 63 Q CA -1.623 54.224 55.803 0.073 0.000 0.914 63 Q CB 1.387 30.165 28.738 0.067 0.000 1.339 63 Q HN 0.118 nan 8.270 nan 0.000 0.417 64 P HA -0.261 nan 4.420 nan 0.000 0.221 64 P C 1.228 178.556 177.300 0.048 0.000 1.145 64 P CA 1.258 64.405 63.100 0.079 0.000 0.795 64 P CB 0.304 32.032 31.700 0.047 0.000 0.775 65 Q N 0.449 120.273 119.800 0.039 0.000 2.234 65 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 65 Q C 2.145 178.161 176.000 0.026 0.000 0.980 65 Q CA 1.265 57.078 55.803 0.017 0.000 0.869 65 Q CB -1.507 27.239 28.738 0.013 0.000 0.912 65 Q HN 0.324 nan 8.270 nan 0.000 0.436 66 L N 1.137 122.401 121.223 0.068 0.000 2.201 66 L HA -0.073 4.267 4.340 0.000 0.000 0.212 66 L C 2.424 179.296 176.870 0.004 0.000 1.105 66 L CA 0.841 55.724 54.840 0.072 0.000 0.775 66 L CB -0.505 41.668 42.059 0.189 0.000 0.913 66 L HN 0.308 nan 8.230 nan 0.000 0.440 67 I N -1.559 118.985 120.570 -0.042 0.000 3.941 67 I HA 0.052 4.222 4.170 0.000 0.000 0.321 67 I C 1.110 177.239 176.117 0.021 0.000 1.284 67 I CA -0.084 61.166 61.300 -0.083 0.000 1.226 67 I CB -0.949 36.900 38.000 -0.251 0.000 1.045 67 I HN 0.325 nan 8.210 nan 0.000 0.420 68 Q N 3.214 122.995 119.800 -0.031 0.000 2.454 68 Q HA 0.332 4.672 4.340 0.000 0.000 0.247 68 Q C -2.405 173.402 176.000 -0.322 0.000 1.028 68 Q CA -1.529 54.208 55.803 -0.110 0.000 0.910 68 Q CB -0.667 28.014 28.738 -0.096 0.000 1.276 68 Q HN 0.077 nan 8.270 nan 0.000 0.489 69 P HA -0.070 nan 4.420 nan 0.000 0.263 69 P C 0.472 177.440 177.300 -0.553 0.000 1.175 69 P CA 1.832 64.162 63.100 -1.283 0.000 0.761 69 P CB 0.289 31.462 31.700 -0.878 0.000 0.794 70 G N 1.546 110.122 108.800 -0.373 0.000 2.253 70 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 70 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 70 G C 0.719 175.609 174.900 -0.017 0.000 0.998 70 G CA -0.049 44.990 45.100 -0.102 0.000 0.621 70 G HN 0.891 nan 8.290 nan 0.000 0.524 74 Y N 2.698 122.936 120.300 -0.104 0.000 2.336 74 Y HA 0.452 5.002 4.550 0.000 0.000 0.331 74 Y C 0.770 176.630 175.900 -0.067 0.000 1.211 74 Y CA 1.343 59.385 58.100 -0.096 0.000 1.346 74 Y CB 0.571 38.991 38.460 -0.067 0.000 1.271 74 Y HN 1.407 nan 8.280 nan 0.000 0.538 75 T N 2.140 116.096 114.554 -0.997 0.000 0.541 75 T HA -0.202 4.149 4.350 0.000 0.000 0.774 75 T C 0.031 174.532 174.700 -0.331 0.000 0.992 75 T CA -0.068 61.612 62.100 -0.700 0.000 4.077 75 T CB -0.925 67.656 68.868 -0.477 0.000 2.303 75 T HN 0.842 nan 8.240 nan 0.000 0.398 76 N N 0.949 119.508 118.700 -0.235 0.000 2.309 76 N HA -0.069 4.671 4.740 0.000 0.000 0.182 76 N C 1.969 177.420 175.510 -0.097 0.000 1.018 76 N CA 1.178 54.145 53.050 -0.139 0.000 0.876 76 N CB -0.378 38.048 38.487 -0.101 0.000 0.972 76 N HN 0.531 nan 8.380 nan 0.000 0.434 77 R N 1.629 122.069 120.500 -0.099 0.000 2.073 77 R HA 0.032 4.372 4.340 0.000 0.000 0.234 77 R C 1.879 178.154 176.300 -0.041 0.000 1.134 77 R CA 1.063 57.129 56.100 -0.057 0.000 0.952 77 R CB -0.060 30.208 30.300 -0.052 0.000 0.850 77 R HN 0.241 nan 8.270 nan 0.000 0.433 78 R N -0.270 120.193 120.500 -0.062 0.000 2.090 78 R HA -0.106 4.234 4.340 0.000 0.000 0.228 78 R C 2.254 178.542 176.300 -0.020 0.000 1.110 78 R CA 1.387 57.470 56.100 -0.028 0.000 0.973 78 R CB -0.348 29.936 30.300 -0.027 0.000 0.869 78 R HN 0.144 nan 8.270 nan 0.000 0.440 79 M N 0.935 120.496 119.600 -0.065 0.000 2.117 79 M HA -0.059 4.421 4.480 0.000 0.000 0.262 79 M C 2.084 178.395 176.300 0.017 0.000 1.065 79 M CA 1.694 56.964 55.300 -0.049 0.000 1.114 79 M CB -0.354 32.179 32.600 -0.112 0.000 1.361 79 M HN 0.097 nan 8.290 nan 0.000 0.408 80 A N -0.262 122.558 122.820 0.000 0.000 1.933 80 A HA 0.057 4.377 4.320 0.000 0.000 0.218 80 A C 2.370 179.981 177.584 0.044 0.000 1.175 80 A CA 2.029 54.079 52.037 0.021 0.000 0.628 80 A CB -1.388 17.616 19.000 0.006 0.000 0.814 80 A HN 0.658 nan 8.150 nan 0.000 0.444 81 A N -1.219 121.627 122.820 0.044 0.000 1.898 81 A HA -0.163 4.157 4.320 0.000 0.000 0.216 81 A C 2.387 180.027 177.584 0.094 0.000 1.181 81 A CA 1.563 53.639 52.037 0.066 0.000 0.620 81 A CB -1.361 17.677 19.000 0.064 0.000 0.819 81 A HN 0.783 nan 8.150 nan 0.000 0.442 82 C N -0.280 119.081 119.300 0.102 0.000 2.432 82 C HA -0.045 4.415 4.460 0.000 0.000 0.277 82 C C 2.629 177.698 174.990 0.130 0.000 1.249 82 C CA 1.202 60.300 59.018 0.133 0.000 1.725 82 C CB -1.573 26.285 27.740 0.197 0.000 2.028 82 C HN 0.583 nan 8.230 nan 0.000 0.477 83 L N 0.695 121.995 121.223 0.128 0.000 2.046 83 L HA -0.142 4.198 4.340 0.000 0.000 0.208 83 L C 3.014 179.933 176.870 0.080 0.000 1.077 83 L CA 1.971 56.873 54.840 0.104 0.000 0.747 83 L CB -0.937 41.178 42.059 0.094 0.000 0.896 83 L HN 0.427 nan 8.230 nan 0.000 0.432 84 R N 0.476 121.023 120.500 0.078 0.000 2.073 84 R HA -0.193 4.147 4.340 0.000 0.000 0.234 84 R C 1.772 178.124 176.300 0.087 0.000 1.134 84 R CA 2.120 58.263 56.100 0.071 0.000 0.952 84 R CB -0.221 30.119 30.300 0.066 0.000 0.850 84 R HN 0.306 nan 8.270 nan 0.000 0.433 85 D N 0.346 120.813 120.400 0.111 0.000 2.144 85 D HA -0.157 4.483 4.640 0.000 0.000 0.199 85 D C 1.985 178.359 176.300 0.123 0.000 0.984 85 D CA 1.423 55.507 54.000 0.140 0.000 0.834 85 D CB -0.141 40.782 40.800 0.205 0.000 0.955 85 D HN 0.324 nan 8.370 nan 0.000 0.465 86 M N 0.076 119.734 119.600 0.097 0.000 2.117 86 M HA -0.129 4.351 4.480 0.000 0.000 0.262 86 M C 2.199 178.542 176.300 0.071 0.000 1.065 86 M CA 1.194 56.542 55.300 0.080 0.000 1.114 86 M CB -0.185 32.445 32.600 0.051 0.000 1.361 86 M HN -0.015 nan 8.290 nan 0.000 0.408 87 E N 1.001 121.234 120.200 0.056 0.000 2.077 87 E HA -0.185 4.165 4.350 0.000 0.000 0.193 87 E C 1.883 178.486 176.600 0.005 0.000 0.989 87 E CA 1.145 57.561 56.400 0.026 0.000 0.800 87 E CB -0.026 29.688 29.700 0.022 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.452 88 I N 0.192 120.793 120.570 0.051 0.000 2.179 88 I HA -0.281 3.889 4.170 0.000 0.000 0.242 88 I C 2.365 178.554 176.117 0.121 0.000 1.088 88 I CA 0.793 62.149 61.300 0.092 0.000 1.357 88 I CB -0.159 37.940 38.000 0.165 0.000 1.051 88 I HN 0.062 nan 8.210 nan 0.000 0.409 89 V N 0.595 120.581 119.914 0.119 0.000 2.332 89 V HA -0.288 3.832 4.120 0.000 0.000 0.248 89 V C 2.378 178.484 176.094 0.020 0.000 1.055 89 V CA 1.723 64.090 62.300 0.111 0.000 1.038 89 V CB -0.544 31.356 31.823 0.128 0.000 0.651 89 V HN 0.358 nan 8.190 nan 0.000 0.450 90 L N 0.164 121.396 121.223 0.015 0.000 2.046 90 L HA -0.158 4.182 4.340 0.000 0.000 0.208 90 L C 2.544 179.283 176.870 -0.220 0.000 1.077 90 L CA 2.086 56.911 54.840 -0.026 0.000 0.747 90 L CB -0.734 41.351 42.059 0.044 0.000 0.896 90 L HN 0.191 nan 8.230 nan 0.000 0.432 91 R N -2.139 118.176 120.500 -0.307 0.000 2.081 91 R HA -0.220 4.120 4.340 0.000 0.000 0.235 91 R C 2.264 177.848 176.300 -1.194 0.000 1.131 91 R CA 1.960 57.652 56.100 -0.680 0.000 0.960 91 R CB -0.413 29.519 30.300 -0.614 0.000 0.856 91 R HN 0.399 nan 8.270 nan 0.000 0.436 92 Y N -0.719 119.224 120.300 -0.594 0.000 2.314 92 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 92 Y C 2.172 177.843 175.900 -0.383 0.000 1.129 92 Y CA 0.928 58.746 58.100 -0.470 0.000 1.201 92 Y CB -0.095 38.252 38.460 -0.188 0.000 0.999 92 Y HN -0.117 nan 8.280 nan 0.000 0.541 93 V N -0.371 119.378 119.914 -0.274 0.000 2.407 93 V HA -0.287 3.833 4.120 0.000 0.000 0.248 93 V C 2.393 178.282 176.094 -0.342 0.000 1.055 93 V CA 2.120 64.193 62.300 -0.377 0.000 1.049 93 V CB -0.971 30.436 31.823 -0.692 0.000 0.662 93 V HN 0.570 nan 8.190 nan 0.000 0.455 94 S N -0.864 114.637 115.700 -0.331 0.000 2.447 94 S HA -0.177 4.293 4.470 0.000 0.000 0.233 94 S C 1.939 176.505 174.600 -0.057 0.000 1.006 94 S CA 1.163 59.252 58.200 -0.185 0.000 0.957 94 S CB -0.507 62.596 63.200 -0.161 0.000 0.773 94 S HN 0.566 nan 8.310 nan 0.000 0.507 95 Y N 2.010 122.207 120.300 -0.172 0.000 2.243 95 Y HA 0.377 4.927 4.550 0.000 0.000 0.293 95 Y C 3.009 178.801 175.900 -0.180 0.000 1.124 95 Y CA -0.322 57.690 58.100 -0.147 0.000 1.159 95 Y CB -1.452 36.927 38.460 -0.135 0.000 1.008 95 Y HN 0.376 nan 8.280 nan 0.000 0.527 96 A N 0.091 122.827 122.820 -0.140 0.000 1.933 96 A HA -0.229 4.091 4.320 0.000 0.000 0.218 96 A C 2.177 179.450 177.584 -0.519 0.000 1.175 96 A CA 1.999 53.745 52.037 -0.485 0.000 0.628 96 A CB -0.598 17.818 19.000 -0.974 0.000 0.814 96 A HN 0.357 nan 8.150 nan 0.000 0.444 97 E N -0.290 119.726 120.200 -0.307 0.000 2.072 97 E HA -0.145 4.205 4.350 0.000 0.000 0.191 97 E C 1.622 178.254 176.600 0.053 0.000 0.985 97 E CA 1.230 57.644 56.400 0.023 0.000 0.801 97 E CB -0.317 29.434 29.700 0.085 0.000 0.750 97 E HN 0.450 nan 8.360 nan 0.000 0.452 98 I N 0.003 120.593 120.570 0.034 0.000 2.676 98 I HA 0.038 4.208 4.170 0.000 0.000 0.259 98 I C 1.781 177.936 176.117 0.063 0.000 1.194 98 I CA 1.155 62.491 61.300 0.059 0.000 1.473 98 I CB -0.442 37.594 38.000 0.061 0.000 1.096 98 I HN 0.149 nan 8.210 nan 0.000 0.443 99 A N -0.138 122.700 122.820 0.030 0.000 2.132 99 A HA 0.378 4.698 4.320 0.000 0.000 0.213 99 A C 1.945 179.555 177.584 0.043 0.000 1.154 99 A CA 0.617 52.678 52.037 0.041 0.000 0.753 99 A CB -0.956 18.046 19.000 0.002 0.000 0.826 99 A HN 0.750 nan 8.150 nan 0.000 0.469 100 G N -0.725 108.102 108.800 0.045 0.000 2.198 100 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 100 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 100 G C -0.205 174.748 174.900 0.088 0.000 1.025 100 G CA 0.782 45.935 45.100 0.089 0.000 0.769 100 G HN 0.821 nan 8.290 nan 0.000 0.507 101 D N -1.866 118.552 120.400 0.030 0.000 2.886 101 D HA 0.536 5.176 4.640 0.000 0.000 0.216 101 D C 1.011 177.264 176.300 -0.079 0.000 1.256 101 D CA 0.216 54.236 54.000 0.034 0.000 0.844 101 D CB 0.742 41.547 40.800 0.008 0.000 1.669 101 D HN 0.262 nan 8.370 nan 0.000 0.513 102 S N 1.111 116.820 115.700 0.014 0.000 2.650 102 S HA -0.014 4.456 4.470 0.000 0.000 0.219 102 S C 1.782 176.360 174.600 -0.037 0.000 0.960 102 S CA 0.578 58.739 58.200 -0.065 0.000 0.925 102 S CB -0.208 63.078 63.200 0.142 0.000 0.775 102 S HN 0.415 nan 8.310 nan 0.000 0.525 103 S N 1.399 117.088 115.700 -0.019 0.000 2.368 103 S HA -0.096 4.374 4.470 0.000 0.000 0.225 103 S C 1.779 176.376 174.600 -0.006 0.000 1.030 103 S CA 1.063 59.259 58.200 -0.008 0.000 0.999 103 S CB -0.906 62.294 63.200 -0.000 0.000 0.844 103 S HN 0.457 nan 8.310 nan 0.000 0.459 104 V N 0.820 120.743 119.914 0.015 0.000 2.626 104 V HA 0.017 4.137 4.120 0.000 0.000 0.252 104 V C 2.234 178.374 176.094 0.077 0.000 1.067 104 V CA 1.706 64.052 62.300 0.076 0.000 1.081 104 V CB -0.400 31.516 31.823 0.156 0.000 0.686 104 V HN 0.587 nan 8.190 nan 0.000 0.468 105 L N 0.353 121.595 121.223 0.031 0.000 2.068 105 L HA -0.014 4.326 4.340 0.000 0.000 0.204 105 L C 2.161 178.966 176.870 -0.108 0.000 1.076 105 L CA 2.293 57.117 54.840 -0.026 0.000 0.753 105 L CB -0.895 41.137 42.059 -0.044 0.000 0.910 105 L HN 0.317 nan 8.230 nan 0.000 0.439 106 D N -0.208 120.155 120.400 -0.062 0.000 2.097 106 D HA -0.160 4.480 4.640 0.000 0.000 0.197 106 D C 1.686 177.935 176.300 -0.084 0.000 0.984 106 D CA 1.507 55.473 54.000 -0.057 0.000 0.826 106 D CB -0.177 40.609 40.800 -0.023 0.000 0.973 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 D N 0.205 120.558 120.400 -0.078 0.000 2.120 107 D HA 0.004 4.644 4.640 0.000 0.000 0.202 107 D C 2.029 178.254 176.300 -0.125 0.000 0.972 107 D CA 0.614 54.566 54.000 -0.079 0.000 0.837 107 D CB -0.069 40.704 40.800 -0.045 0.000 0.989 107 D HN 0.169 nan 8.370 nan 0.000 0.469 108 R N -0.673 119.715 120.500 -0.187 0.000 2.276 108 R HA 0.158 4.498 4.340 0.000 0.000 0.196 108 R C 1.629 177.629 176.300 -0.501 0.000 0.961 108 R CA 0.201 56.136 56.100 -0.275 0.000 1.024 108 R CB 0.287 30.475 30.300 -0.186 0.000 0.940 108 R HN 0.216 nan 8.270 nan 0.000 0.480 109 C N -0.899 118.074 119.300 -0.544 0.000 2.638 109 C HA 0.274 4.734 4.460 0.000 0.000 0.470 109 C C 2.002 176.840 174.990 -0.254 0.000 1.382 109 C CA -0.240 58.468 59.018 -0.517 0.000 2.604 109 C CB -0.324 26.933 27.740 -0.805 0.000 2.937 109 C HN 0.319 nan 8.230 nan 0.000 0.556 110 L N 1.459 122.571 121.223 -0.186 0.000 2.209 110 L HA 0.127 4.467 4.340 0.000 0.000 0.207 110 L C 0.653 177.467 176.870 -0.093 0.000 1.094 110 L CA 0.593 55.369 54.840 -0.106 0.000 0.790 110 L CB -0.831 41.194 42.059 -0.056 0.000 0.932 110 L HN 0.390 nan 8.230 nan 0.000 0.447 111 N N 0.672 119.314 118.700 -0.096 0.000 2.438 111 N HA 0.254 4.994 4.740 0.000 0.000 0.267 111 N C 0.872 176.332 175.510 -0.084 0.000 1.222 111 N CA 1.158 54.164 53.050 -0.074 0.000 0.930 111 N CB 0.684 39.133 38.487 -0.063 0.000 1.083 111 N HN 0.324 nan 8.380 nan 0.000 0.476 112 G N 2.550 111.306 108.800 -0.074 0.000 2.213 112 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 112 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 112 G C 0.723 175.551 174.900 -0.121 0.000 0.991 112 G CA 0.253 45.304 45.100 -0.082 0.000 0.629 112 G HN 0.534 nan 8.290 nan 0.000 0.517 113 L N 1.462 122.596 121.223 -0.149 0.000 2.017 113 L HA 0.179 4.519 4.340 0.000 0.000 0.208 113 L C 2.721 179.440 176.870 -0.253 0.000 1.073 113 L CA 3.083 57.768 54.840 -0.257 0.000 0.745 113 L CB -0.692 41.238 42.059 -0.215 0.000 0.894 113 L HN 0.468 nan 8.230 nan 0.000 0.432 114 R N -0.711 119.740 120.500 -0.082 0.000 2.091 114 R HA -0.218 4.122 4.340 0.000 0.000 0.238 114 R C 2.015 178.318 176.300 0.004 0.000 1.136 114 R CA 1.779 57.889 56.100 0.017 0.000 0.959 114 R CB -0.072 30.248 30.300 0.033 0.000 0.856 114 R HN 0.375 nan 8.270 nan 0.000 0.437 115 E N -0.216 119.963 120.200 -0.035 0.000 2.031 115 E HA -0.130 4.220 4.350 0.000 0.000 0.193 115 E C 2.001 178.582 176.600 -0.032 0.000 0.994 115 E CA 2.120 58.506 56.400 -0.023 0.000 0.800 115 E CB -0.561 29.120 29.700 -0.032 0.000 0.752 115 E HN 0.309 nan 8.360 nan 0.000 0.447 116 T N 0.437 114.929 114.554 -0.105 0.000 2.624 116 T HA -0.212 4.138 4.350 0.000 0.000 0.268 116 T C 1.527 176.207 174.700 -0.033 0.000 1.041 116 T CA 1.700 63.724 62.100 -0.127 0.000 1.159 116 T CB -0.567 68.140 68.868 -0.268 0.000 0.863 116 T HN 0.141 nan 8.240 nan 0.000 0.434 117 Y N 1.844 122.152 120.300 0.013 0.000 2.181 117 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 117 Y C 2.710 178.620 175.900 0.017 0.000 1.146 117 Y CA 0.492 58.603 58.100 0.018 0.000 1.164 117 Y CB -0.977 37.495 38.460 0.020 0.000 0.982 117 Y HN 0.369 nan 8.280 nan 0.000 0.515 118 Q N -0.655 119.248 119.800 0.172 0.000 2.050 118 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 118 Q C 2.564 178.610 176.000 0.076 0.000 0.980 118 Q CA 1.670 57.534 55.803 0.101 0.000 0.840 118 Q CB -0.405 28.372 28.738 0.067 0.000 0.898 118 Q HN 0.476 nan 8.270 nan 0.000 0.424 119 A N 0.200 123.057 122.820 0.062 0.000 1.969 119 A HA -0.131 4.189 4.320 0.000 0.000 0.218 119 A C 1.910 179.527 177.584 0.056 0.000 1.169 119 A CA 0.936 53.000 52.037 0.045 0.000 0.635 119 A CB -0.286 18.730 19.000 0.026 0.000 0.810 119 A HN 0.242 nan 8.150 nan 0.000 0.445 120 L N -1.397 119.877 121.223 0.085 0.000 2.156 120 L HA 0.162 4.502 4.340 0.000 0.000 0.208 120 L C 1.886 178.807 176.870 0.085 0.000 1.095 120 L CA 1.660 56.558 54.840 0.096 0.000 0.770 120 L CB -0.674 41.479 42.059 0.155 0.000 0.914 120 L HN 0.704 nan 8.230 nan 0.000 0.439 121 G N -1.480 107.371 108.800 0.086 0.000 2.144 121 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 121 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 121 G C 0.492 175.424 174.900 0.053 0.000 0.988 121 G CA 0.318 45.454 45.100 0.060 0.000 0.659 121 G HN 0.300 nan 8.290 nan 0.000 0.522 122 T N 3.600 118.198 114.554 0.073 0.000 2.794 122 T HA 0.495 4.845 4.350 0.000 0.000 0.296 122 T C -1.896 172.767 174.700 -0.062 0.000 0.949 122 T CA -0.481 61.611 62.100 -0.014 0.000 1.101 122 T CB 1.831 70.651 68.868 -0.079 0.000 0.905 122 T HN 0.199 nan 8.240 nan 0.000 0.516 123 P HA 0.149 nan 4.420 nan 0.000 0.273 123 P C 1.180 178.411 177.300 -0.115 0.000 1.319 123 P CA -0.164 62.901 63.100 -0.060 0.000 0.885 123 P CB 0.499 32.179 31.700 -0.034 0.000 1.015 124 G N 4.090 112.850 108.800 -0.068 0.000 2.503 124 G HA2 -0.339 3.621 3.960 0.000 0.000 0.221 124 G HA3 -0.339 3.621 3.960 0.000 0.000 0.221 124 G C 1.656 176.531 174.900 -0.041 0.000 1.131 124 G CA 1.167 46.238 45.100 -0.049 0.000 0.756 124 G HN 0.550 nan 8.290 nan 0.000 0.572 125 S N 0.254 115.939 115.700 -0.023 0.000 2.399 125 S HA -0.069 4.401 4.470 0.000 0.000 0.231 125 S C 2.397 176.976 174.600 -0.035 0.000 1.022 125 S CA 1.831 60.021 58.200 -0.017 0.000 0.983 125 S CB -0.355 62.840 63.200 -0.008 0.000 0.803 125 S HN 0.234 nan 8.310 nan 0.000 0.480 126 S N 1.090 116.758 115.700 -0.054 0.000 2.387 126 S HA 0.056 4.526 4.470 0.000 0.000 0.226 126 S C 1.887 176.435 174.600 -0.086 0.000 1.026 126 S CA 1.020 59.184 58.200 -0.061 0.000 0.972 126 S CB -0.441 62.732 63.200 -0.046 0.000 0.814 126 S HN 0.441 nan 8.310 nan 0.000 0.477 127 V N 2.063 121.903 119.914 -0.124 0.000 2.407 127 V HA -0.167 3.953 4.120 0.000 0.000 0.248 127 V C 2.605 178.676 176.094 -0.038 0.000 1.055 127 V CA 1.633 63.859 62.300 -0.123 0.000 1.049 127 V CB -1.113 30.567 31.823 -0.238 0.000 0.662 127 V HN 0.531 nan 8.190 nan 0.000 0.455 128 A N -0.379 122.429 122.820 -0.020 0.000 1.930 128 A HA -0.131 4.189 4.320 0.000 0.000 0.217 128 A C 2.388 179.965 177.584 -0.012 0.000 1.175 128 A CA 1.829 53.871 52.037 0.009 0.000 0.627 128 A CB -0.562 18.447 19.000 0.015 0.000 0.815 128 A HN 0.328 nan 8.150 nan 0.000 0.443 129 V N -0.189 119.703 119.914 -0.036 0.000 2.358 129 V HA -0.235 3.885 4.120 0.000 0.000 0.246 129 V C 3.048 179.097 176.094 -0.075 0.000 1.047 129 V CA 1.869 64.136 62.300 -0.055 0.000 1.035 129 V CB -1.074 30.711 31.823 -0.063 0.000 0.658 129 V HN 0.612 nan 8.190 nan 0.000 0.452 130 A N -0.103 122.667 122.820 -0.084 0.000 1.902 130 A HA -0.177 4.143 4.320 0.000 0.000 0.217 130 A C 2.159 179.708 177.584 -0.057 0.000 1.181 130 A CA 1.913 53.888 52.037 -0.102 0.000 0.623 130 A CB -0.531 18.405 19.000 -0.107 0.000 0.818 130 A HN 0.512 nan 8.150 nan 0.000 0.443 131 I N -0.857 119.709 120.570 -0.007 0.000 2.226 131 I HA -0.222 3.948 4.170 0.000 0.000 0.245 131 I C 2.511 178.605 176.117 -0.038 0.000 1.100 131 I CA 1.721 63.050 61.300 0.049 0.000 1.374 131 I CB -0.256 37.815 38.000 0.119 0.000 1.057 131 I HN 0.340 nan 8.210 nan 0.000 0.413 132 E N 1.375 121.541 120.200 -0.057 0.000 2.150 132 E HA -0.189 4.161 4.350 0.000 0.000 0.193 132 E C 2.031 178.531 176.600 -0.166 0.000 0.985 132 E CA 1.354 57.691 56.400 -0.106 0.000 0.814 132 E CB 0.040 29.701 29.700 -0.065 0.000 0.752 132 E HN 0.303 nan 8.360 nan 0.000 0.466 133 K N -0.532 119.784 120.400 -0.140 0.000 2.103 133 K HA -0.042 4.278 4.320 0.000 0.000 0.204 133 K C 2.181 178.664 176.600 -0.195 0.000 1.052 133 K CA 1.400 57.598 56.287 -0.148 0.000 0.945 133 K CB -0.112 32.313 32.500 -0.125 0.000 0.722 133 K HN 0.232 nan 8.250 nan 0.000 0.443 134 M N 0.971 120.449 119.600 -0.204 0.000 2.132 134 M HA -0.161 4.319 4.480 0.000 0.000 0.263 134 M C 2.381 178.309 176.300 -0.619 0.000 1.065 134 M CA 1.437 56.596 55.300 -0.236 0.000 1.122 134 M CB -0.278 32.295 32.600 -0.044 0.000 1.365 134 M HN 0.075 nan 8.290 nan 0.000 0.411 135 K N 1.070 120.855 120.400 -1.026 0.000 2.032 135 K HA -0.214 4.106 4.320 0.000 0.000 0.209 135 K C 1.551 177.761 176.600 -0.650 0.000 1.048 135 K CA 1.846 57.188 56.287 -1.574 0.000 0.927 135 K CB -0.029 31.856 32.500 -1.025 0.000 0.712 135 K HN 0.314 nan 8.250 nan 0.000 0.441 136 E N 0.108 120.082 120.200 -0.378 0.000 2.077 136 E HA -0.155 4.195 4.350 0.000 0.000 0.193 136 E C 1.938 178.436 176.600 -0.169 0.000 0.989 136 E CA 1.306 57.578 56.400 -0.212 0.000 0.800 136 E CB -0.132 29.479 29.700 -0.148 0.000 0.746 136 E HN 0.476 nan 8.360 nan 0.000 0.452 137 A N 0.501 123.216 122.820 -0.175 0.000 1.898 137 A HA -0.170 4.150 4.320 0.000 0.000 0.216 137 A C 2.294 179.830 177.584 -0.081 0.000 1.181 137 A CA 1.670 53.644 52.037 -0.105 0.000 0.620 137 A CB -0.415 18.535 19.000 -0.085 0.000 0.819 137 A HN 0.142 nan 8.150 nan 0.000 0.442 138 S N -0.512 115.118 115.700 -0.118 0.000 2.368 138 S HA -0.101 4.369 4.470 0.000 0.000 0.224 138 S C 1.881 176.496 174.600 0.026 0.000 1.029 138 S CA 1.320 59.521 58.200 0.001 0.000 0.988 138 S CB -0.405 62.882 63.200 0.145 0.000 0.838 138 S HN 0.320 nan 8.310 nan 0.000 0.462 139 V N 1.576 121.473 119.914 -0.028 0.000 2.343 139 V HA -0.149 3.971 4.120 0.000 0.000 0.247 139 V C 2.643 178.734 176.094 -0.004 0.000 1.051 139 V CA 1.904 64.207 62.300 0.005 0.000 1.036 139 V CB -0.803 31.004 31.823 -0.027 0.000 0.654 139 V HN 0.594 nan 8.190 nan 0.000 0.451 140 S N -0.427 115.256 115.700 -0.028 0.000 2.359 140 S HA -0.283 4.187 4.470 0.000 0.000 0.224 140 S C 1.892 176.489 174.600 -0.004 0.000 1.035 140 S CA 2.089 60.277 58.200 -0.020 0.000 1.018 140 S CB -0.488 62.692 63.200 -0.032 0.000 0.876 140 S HN 0.648 nan 8.310 nan 0.000 0.448 141 D N 1.011 121.412 120.400 0.002 0.000 2.097 141 D HA -0.047 4.593 4.640 0.000 0.000 0.195 141 D C 2.255 178.569 176.300 0.023 0.000 0.989 141 D CA 1.357 55.365 54.000 0.014 0.000 0.827 141 D CB -0.457 40.356 40.800 0.021 0.000 0.966 141 D HN 0.547 nan 8.370 nan 0.000 0.456 142 A N 1.008 123.848 122.820 0.035 0.000 2.019 142 A HA -0.162 4.158 4.320 0.000 0.000 0.219 142 A C 1.761 179.363 177.584 0.029 0.000 1.164 142 A CA 1.185 53.247 52.037 0.041 0.000 0.644 142 A CB -0.219 18.818 19.000 0.061 0.000 0.805 142 A HN 0.137 nan 8.150 nan 0.000 0.449 143 N N 0.240 118.952 118.700 0.020 0.000 2.336 143 N HA 0.009 4.749 4.740 0.000 0.000 0.189 143 N C -0.471 175.045 175.510 0.010 0.000 1.113 143 N CA 0.216 53.274 53.050 0.013 0.000 0.858 143 N CB 0.070 38.561 38.487 0.007 0.000 0.970 143 N HN 0.423 nan 8.380 nan 0.000 0.471 144 D N 0.313 120.719 120.400 0.011 0.000 2.347 144 D HA 0.074 4.714 4.640 0.000 0.000 0.235 144 D C 1.021 177.327 176.300 0.011 0.000 1.149 144 D CA -0.194 53.812 54.000 0.009 0.000 0.850 144 D CB 0.760 41.564 40.800 0.008 0.000 1.061 144 D HN 0.051 nan 8.370 nan 0.000 0.487 145 S N 2.010 117.715 115.700 0.009 0.000 2.547 145 S HA -0.106 4.364 4.470 0.000 0.000 0.235 145 S C 1.137 175.743 174.600 0.010 0.000 0.980 145 S CA -0.176 58.030 58.200 0.010 0.000 0.941 145 S CB -0.251 62.954 63.200 0.008 0.000 0.763 145 S HN 0.354 nan 8.310 nan 0.000 0.532 146 S N 1.358 117.063 115.700 0.008 0.000 2.629 146 S HA 0.378 4.848 4.470 0.000 0.000 0.302 146 S C 1.395 176.001 174.600 0.010 0.000 1.244 146 S CA 0.644 58.849 58.200 0.008 0.000 1.098 146 S CB -0.884 62.320 63.200 0.007 0.000 0.858 146 S HN 1.499 nan 8.310 nan 0.000 0.502 147 G N 3.229 112.035 108.800 0.010 0.000 2.176 147 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 147 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 147 G C 0.158 175.065 174.900 0.012 0.000 0.979 147 G CA 0.405 45.511 45.100 0.011 0.000 0.641 147 G HN 1.589 nan 8.290 nan 0.000 0.530 148 T N -1.863 112.699 114.554 0.012 0.000 2.903 148 T HA 0.687 5.037 4.350 0.000 0.000 0.299 148 T C -3.043 171.664 174.700 0.012 0.000 1.093 148 T CA -1.602 60.506 62.100 0.014 0.000 1.002 148 T CB 2.887 71.764 68.868 0.016 0.000 1.127 148 T HN 0.025 nan 8.240 nan 0.000 0.488 149 P HA 0.250 nan 4.420 nan 0.000 0.268 149 P C -0.192 177.115 177.300 0.011 0.000 1.205 149 P CA -0.167 62.939 63.100 0.011 0.000 0.771 149 P CB 0.469 32.176 31.700 0.012 0.000 0.858 150 S N 1.754 117.459 115.700 0.009 0.000 2.533 150 S HA 0.546 5.016 4.470 0.000 0.000 0.282 150 S C 0.334 174.939 174.600 0.010 0.000 1.304 150 S CA 0.615 58.820 58.200 0.009 0.000 1.063 150 S CB -0.663 62.541 63.200 0.007 0.000 0.881 150 S HN 0.660 nan 8.310 nan 0.000 0.493 151 G N 2.855 111.661 108.800 0.010 0.000 2.490 151 G HA2 0.347 4.307 3.960 0.000 0.000 0.308 151 G HA3 0.347 4.307 3.960 0.000 0.000 0.308 151 G C -1.981 172.926 174.900 0.011 0.000 1.286 151 G CA -0.691 44.415 45.100 0.011 0.000 0.825 151 G HN 0.632 nan 8.290 nan 0.000 0.479 152 D N -0.954 119.453 120.400 0.011 0.000 2.280 152 D HA 0.548 5.188 4.640 0.000 0.000 0.236 152 D C 0.249 176.557 176.300 0.013 0.000 1.082 152 D CA -0.383 53.623 54.000 0.010 0.000 0.834 152 D CB 1.033 41.838 40.800 0.009 0.000 1.100 152 D HN 0.360 nan 8.370 nan 0.000 0.486 153 C N 2.986 122.294 119.300 0.014 0.000 2.969 153 C HA 0.132 4.592 4.460 0.000 0.000 0.260 153 C C 2.026 177.024 174.990 0.014 0.000 1.618 153 C CA 0.027 59.055 59.018 0.017 0.000 1.774 153 C CB -1.363 26.391 27.740 0.023 0.000 3.063 153 C HN 0.733 nan 8.230 nan 0.000 0.506 154 S N 0.876 116.581 115.700 0.009 0.000 2.382 154 S HA -0.178 4.292 4.470 0.000 0.000 0.228 154 S C 1.969 176.569 174.600 -0.000 0.000 1.027 154 S CA 1.944 60.147 58.200 0.004 0.000 0.991 154 S CB -0.439 62.762 63.200 0.001 0.000 0.823 154 S HN 0.602 nan 8.310 nan 0.000 0.469 155 S N 1.877 117.577 115.700 -0.000 0.000 2.355 155 S HA 0.032 4.502 4.470 0.000 0.000 0.222 155 S C 1.912 176.506 174.600 -0.009 0.000 1.031 155 S CA 1.147 59.343 58.200 -0.007 0.000 0.993 155 S CB -0.711 62.486 63.200 -0.005 0.000 0.859 155 S HN 0.571 nan 8.310 nan 0.000 0.453 156 L N 1.818 123.045 121.223 0.007 0.000 2.083 156 L HA -0.059 4.281 4.340 0.000 0.000 0.209 156 L C 2.984 179.867 176.870 0.020 0.000 1.083 156 L CA 1.514 56.365 54.840 0.019 0.000 0.752 156 L CB -0.696 41.385 42.059 0.037 0.000 0.899 156 L HN 0.555 nan 8.230 nan 0.000 0.433 157 S N -0.235 115.478 115.700 0.022 0.000 2.428 157 S HA -0.049 4.421 4.470 0.000 0.000 0.230 157 S C 2.095 176.704 174.600 0.015 0.000 1.014 157 S CA 0.615 58.835 58.200 0.033 0.000 0.957 157 S CB -0.194 63.025 63.200 0.031 0.000 0.784 157 S HN 0.318 nan 8.310 nan 0.000 0.499 158 A N 1.814 124.628 122.820 -0.011 0.000 1.929 158 A HA -0.017 4.303 4.320 0.000 0.000 0.216 158 A C 2.188 179.723 177.584 -0.082 0.000 1.176 158 A CA 1.380 53.398 52.037 -0.032 0.000 0.628 158 A CB -0.787 18.193 19.000 -0.033 0.000 0.816 158 A HN 0.703 nan 8.150 nan 0.000 0.444 159 E N -0.344 119.788 120.200 -0.114 0.000 2.077 159 E HA -0.211 4.139 4.350 0.000 0.000 0.193 159 E C 1.924 178.285 176.600 -0.398 0.000 0.989 159 E CA 1.404 57.641 56.400 -0.272 0.000 0.800 159 E CB -0.224 29.365 29.700 -0.184 0.000 0.746 159 E HN 0.432 nan 8.360 nan 0.000 0.452 160 L N 0.848 122.010 121.223 -0.103 0.000 2.012 160 L HA -0.086 4.254 4.340 0.000 0.000 0.210 160 L C 2.276 179.225 176.870 0.131 0.000 1.073 160 L CA 2.558 57.442 54.840 0.073 0.000 0.748 160 L CB -1.032 41.135 42.059 0.181 0.000 0.891 160 L HN 0.218 nan 8.230 nan 0.000 0.431 161 G N -1.967 106.899 108.800 0.109 0.000 2.440 161 G HA2 -0.274 3.687 3.960 0.000 0.000 0.218 161 G HA3 -0.274 3.687 3.960 0.000 0.000 0.218 161 G C 1.456 176.405 174.900 0.083 0.000 1.154 161 G CA 1.229 46.420 45.100 0.151 0.000 0.767 161 G HN 0.450 nan 8.290 nan 0.000 0.552 162 T N 0.465 114.965 114.554 -0.091 0.000 2.720 162 T HA -0.136 4.214 4.350 0.000 0.000 0.268 162 T C 2.107 176.763 174.700 -0.073 0.000 1.037 162 T CA 1.414 63.434 62.100 -0.134 0.000 1.144 162 T CB -0.319 68.384 68.868 -0.276 0.000 0.864 162 T HN 0.364 nan 8.240 nan 0.000 0.444 163 Y N 0.157 120.469 120.300 0.020 0.000 2.200 163 Y HA 0.062 4.612 4.550 0.000 0.000 0.290 163 Y C 2.035 177.909 175.900 -0.042 0.000 1.137 163 Y CA -0.066 58.001 58.100 -0.055 0.000 1.163 163 Y CB -1.027 37.338 38.460 -0.158 0.000 0.988 163 Y HN 0.194 nan 8.280 nan 0.000 0.518 164 F N 0.612 120.649 119.950 0.146 0.000 2.134 164 F HA -0.199 4.328 4.527 0.000 0.000 0.299 164 F C 2.097 177.933 175.800 0.060 0.000 1.097 164 F CA 1.582 59.634 58.000 0.087 0.000 1.264 164 F CB -0.576 38.454 39.000 0.051 0.000 1.001 164 F HN 0.036 nan 8.300 nan 0.000 0.479 165 D N -0.178 120.365 120.400 0.238 0.000 2.123 165 D HA -0.155 4.485 4.640 0.000 0.000 0.196 165 D C 2.348 178.713 176.300 0.109 0.000 0.992 165 D CA 1.078 55.157 54.000 0.132 0.000 0.833 165 D CB -0.419 40.427 40.800 0.076 0.000 0.954 165 D HN 0.247 nan 8.370 nan 0.000 0.455 166 R N 0.543 121.109 120.500 0.110 0.000 2.091 166 R HA -0.073 4.267 4.340 0.000 0.000 0.238 166 R C 2.296 178.648 176.300 0.086 0.000 1.136 166 R CA 1.317 57.472 56.100 0.091 0.000 0.959 166 R CB -0.203 30.161 30.300 0.107 0.000 0.856 166 R HN 0.117 nan 8.270 nan 0.000 0.437 167 A N 0.916 123.799 122.820 0.106 0.000 1.873 167 A HA -0.068 4.252 4.320 0.000 0.000 0.215 167 A C 2.345 179.994 177.584 0.109 0.000 1.186 167 A CA 1.515 53.611 52.037 0.098 0.000 0.616 167 A CB -0.660 18.409 19.000 0.114 0.000 0.823 167 A HN 0.394 nan 8.150 nan 0.000 0.442 168 A N -0.591 122.303 122.820 0.123 0.000 1.908 168 A HA -0.103 4.217 4.320 0.000 0.000 0.218 168 A C 2.438 180.068 177.584 0.076 0.000 1.181 168 A CA 2.184 54.280 52.037 0.098 0.000 0.627 168 A CB -0.848 18.205 19.000 0.088 0.000 0.818 168 A HN 0.440 nan 8.150 nan 0.000 0.445 169 S N -0.547 115.194 115.700 0.068 0.000 2.406 169 S HA 0.071 4.542 4.470 0.000 0.000 0.228 169 S C 2.165 176.797 174.600 0.054 0.000 1.020 169 S CA 0.896 59.127 58.200 0.053 0.000 0.965 169 S CB -0.308 62.919 63.200 0.044 0.000 0.798 169 S HN 0.781 nan 8.310 nan 0.000 0.488 170 A N 1.125 123.980 122.820 0.058 0.000 2.121 170 A HA 0.007 4.327 4.320 0.000 0.000 0.218 170 A C 2.171 179.798 177.584 0.070 0.000 1.154 170 A CA 1.294 53.360 52.037 0.049 0.000 0.679 170 A CB -0.608 18.410 19.000 0.031 0.000 0.795 170 A HN 0.521 nan 8.150 nan 0.000 0.458 171 V N -3.353 116.628 119.914 0.112 0.000 3.406 171 V HA 0.137 4.257 4.120 0.000 0.000 0.263 171 V C 0.901 177.100 176.094 0.176 0.000 1.172 171 V CA 0.731 63.150 62.300 0.198 0.000 1.140 171 V CB -0.605 31.389 31.823 0.286 0.000 0.784 171 V HN 0.262 nan 8.190 nan 0.000 0.467 172 S N 0.000 115.761 115.700 0.101 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.244 58.200 0.073 0.000 1.107 172 S CB 0.000 63.229 63.200 0.048 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517