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 1dr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIHVTKEVKE VATLScGHNV SVEELAQTRI YWQKEKKMVL TMMSGDMNIW DATA SEQUENCE PEYKNRTIFD ITNNLSIVIL ALRPSDEGTY EcVVLKYEKD AFKREHLAEV DATA SEQUENCE TLSVKADFPT PSISDFEIPT SNIRRIIcST SGGFPEPHLS WLENGEELNA DATA SEQUENCE INTTVSQDPE TELYAVSSKL DFNMTTNHSF McLIKYGHLR VNQTFNWNTA 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 0.000 176.153 176.094 0.098 0.000 1.182 1 V CA 0.000 62.349 62.300 0.083 0.000 1.235 1 V CB 0.000 31.865 31.823 0.070 0.000 1.184 2 I N 0.259 120.893 120.570 0.107 0.000 2.512 2 I HA 0.149 4.319 4.170 -0.000 0.000 0.247 2 I C 0.788 177.013 176.117 0.180 0.000 1.094 2 I CA 0.749 62.123 61.300 0.123 0.000 1.427 2 I CB 0.177 38.240 38.000 0.105 0.000 1.149 2 I HN 0.778 nan 8.210 nan 0.000 0.438 3 H N 0.538 119.644 119.070 0.060 0.000 2.529 3 H HA 0.682 5.238 4.556 -0.000 0.000 0.348 3 H C -1.225 174.139 175.328 0.060 0.000 1.152 3 H CA -0.738 55.347 56.048 0.062 0.000 1.202 3 H CB 1.560 31.353 29.762 0.051 0.000 1.562 3 H HN -0.240 nan 8.280 nan 0.000 0.515 4 V N 3.686 123.266 119.914 -0.556 0.000 2.888 4 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 4 V C -0.789 174.969 176.094 -0.559 0.000 1.114 4 V CA -0.757 61.291 62.300 -0.420 0.000 0.940 4 V CB 2.264 33.995 31.823 -0.154 0.000 1.021 4 V HN 0.977 nan 8.190 nan 0.000 0.426 5 T N 3.924 118.279 114.554 -0.332 0.000 2.949 5 T HA 0.646 4.996 4.350 -0.000 0.000 0.300 5 T C -0.648 174.007 174.700 -0.075 0.000 0.988 5 T CA -0.708 61.292 62.100 -0.167 0.000 0.993 5 T CB 1.758 70.583 68.868 -0.072 0.000 0.984 5 T HN 0.495 nan 8.240 nan 0.000 0.442 6 K N 1.444 121.817 120.400 -0.046 0.000 2.395 6 K HA 0.650 4.969 4.320 -0.000 0.000 0.245 6 K C -0.186 176.403 176.600 -0.018 0.000 1.017 6 K CA -0.965 55.301 56.287 -0.034 0.000 0.852 6 K CB 1.171 33.642 32.500 -0.048 0.000 1.311 6 K HN 0.378 nan 8.250 nan 0.000 0.452 7 E N 0.151 120.338 120.200 -0.021 0.000 2.280 7 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 7 E C -0.334 176.244 176.600 -0.036 0.000 1.088 7 E CA -0.717 55.670 56.400 -0.020 0.000 0.915 7 E CB 0.993 30.681 29.700 -0.020 0.000 1.141 7 E HN 0.221 nan 8.360 nan 0.000 0.433 8 V N 1.864 121.750 119.914 -0.047 0.000 2.811 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.302 8 V C 1.057 177.113 176.094 -0.064 0.000 1.063 8 V CA 0.225 62.483 62.300 -0.069 0.000 1.088 8 V CB 0.179 31.947 31.823 -0.092 0.000 0.982 8 V HN 0.739 nan 8.190 nan 0.000 0.485 9 K N -0.083 120.276 120.400 -0.068 0.000 3.610 9 K HA -0.187 4.133 4.320 -0.000 0.000 0.283 9 K C 0.418 176.989 176.600 -0.049 0.000 1.210 9 K CA 1.549 57.800 56.287 -0.059 0.000 1.026 9 K CB -0.727 31.741 32.500 -0.054 0.000 1.295 9 K HN 0.857 nan 8.250 nan 0.000 0.468 10 E N 0.956 121.127 120.200 -0.048 0.000 2.292 10 E HA 0.397 4.747 4.350 -0.000 0.000 0.258 10 E C -0.175 176.395 176.600 -0.049 0.000 1.115 10 E CA -0.665 55.709 56.400 -0.043 0.000 0.929 10 E CB 1.420 31.098 29.700 -0.038 0.000 1.161 10 E HN -0.096 nan 8.360 nan 0.000 0.453 11 V N 0.780 120.665 119.914 -0.048 0.000 2.567 11 V HA 0.462 4.582 4.120 -0.000 0.000 0.289 11 V C -0.301 175.753 176.094 -0.067 0.000 1.049 11 V CA -0.398 61.867 62.300 -0.057 0.000 0.969 11 V CB 1.338 33.131 31.823 -0.049 0.000 0.995 11 V HN 0.710 nan 8.190 nan 0.000 0.471 12 A N 2.960 125.726 122.820 -0.090 0.000 2.319 12 A HA 0.703 5.023 4.320 -0.000 0.000 0.310 12 A C -0.132 177.370 177.584 -0.136 0.000 1.152 12 A CA -0.425 51.545 52.037 -0.111 0.000 0.783 12 A CB 1.064 19.982 19.000 -0.136 0.000 1.184 12 A HN 0.707 nan 8.150 nan 0.000 0.474 13 T N 3.901 118.391 114.554 -0.107 0.000 2.801 13 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 13 T C -0.350 174.294 174.700 -0.092 0.000 1.020 13 T CA 0.046 62.087 62.100 -0.099 0.000 0.948 13 T CB -0.130 68.707 68.868 -0.052 0.000 0.962 13 T HN 0.457 nan 8.240 nan 0.000 0.465 14 L N 3.064 124.193 121.223 -0.156 0.000 2.262 14 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 14 L C 0.765 177.694 176.870 0.098 0.000 1.035 14 L CA -0.650 54.139 54.840 -0.084 0.000 0.820 14 L CB 1.194 43.073 42.059 -0.300 0.000 1.204 14 L HN 0.502 nan 8.230 nan 0.000 0.424 15 S N 1.452 117.270 115.700 0.197 0.000 2.584 15 S HA 0.068 4.537 4.470 -0.000 0.000 0.273 15 S C 0.840 175.701 174.600 0.435 0.000 1.311 15 S CA -0.620 57.747 58.200 0.278 0.000 1.034 15 S CB 1.206 64.506 63.200 0.168 0.000 0.939 15 S HN 0.810 nan 8.310 nan 0.000 0.513 16 c N 3.849 122.723 118.600 0.457 0.000 2.626 16 c HA 0.397 4.967 4.570 -0.000 0.000 0.266 16 c C 1.727 176.009 174.090 0.321 0.000 1.317 16 c CA 0.339 56.858 56.329 0.316 0.000 1.716 16 c CB -2.293 40.370 42.510 0.255 0.000 1.819 16 c HN 1.273 nan 8.230 nan 0.000 0.578 17 G N 1.060 110.015 108.800 0.258 0.000 2.258 17 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.274 17 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.274 17 G C -0.118 174.834 174.900 0.086 0.000 1.021 17 G CA 1.139 46.359 45.100 0.200 0.000 0.798 17 G HN 0.912 nan 8.290 nan 0.000 0.507 18 H N -1.209 117.817 119.070 -0.072 0.000 3.085 18 H HA 0.611 5.167 4.556 -0.000 0.000 0.356 18 H C -0.765 174.523 175.328 -0.066 0.000 1.178 18 H CA -0.623 55.296 56.048 -0.215 0.000 1.214 18 H CB 1.376 30.896 29.762 -0.404 0.000 1.881 18 H HN 0.187 nan 8.280 nan 0.000 0.538 19 N N 2.005 120.368 118.700 -0.561 0.000 2.292 19 N HA 0.677 5.417 4.740 -0.000 0.000 0.303 19 N C -1.861 173.387 175.510 -0.436 0.000 1.140 19 N CA -0.484 52.356 53.050 -0.350 0.000 0.788 19 N CB 2.172 40.533 38.487 -0.211 0.000 1.361 19 N HN 0.303 nan 8.380 nan 0.000 0.489 20 V N 1.502 121.293 119.914 -0.205 0.000 2.612 20 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 20 V C -0.178 175.874 176.094 -0.071 0.000 1.059 20 V CA -0.985 61.242 62.300 -0.123 0.000 0.886 20 V CB 1.402 33.208 31.823 -0.028 0.000 1.007 20 V HN 0.898 nan 8.190 nan 0.000 0.426 21 S N 3.341 119.007 115.700 -0.056 0.000 2.580 21 S HA 0.167 4.637 4.470 -0.000 0.000 0.266 21 S C 1.502 176.090 174.600 -0.020 0.000 1.354 21 S CA 0.166 58.343 58.200 -0.038 0.000 1.008 21 S CB 1.384 64.566 63.200 -0.029 0.000 0.898 21 S HN 1.550 nan 8.310 nan 0.000 0.555 22 V N -0.849 119.053 119.914 -0.019 0.000 2.626 22 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 22 V C 1.955 178.051 176.094 0.004 0.000 1.067 22 V CA 1.783 64.078 62.300 -0.008 0.000 1.081 22 V CB -1.420 30.396 31.823 -0.012 0.000 0.686 22 V HN 0.883 nan 8.190 nan 0.000 0.468 23 E N 0.818 121.019 120.200 0.002 0.000 2.072 23 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 23 E C 2.240 178.850 176.600 0.017 0.000 0.982 23 E CA 1.601 58.005 56.400 0.007 0.000 0.803 23 E CB -0.215 29.486 29.700 0.002 0.000 0.755 23 E HN 0.744 nan 8.360 nan 0.000 0.453 24 E N 0.579 120.791 120.200 0.020 0.000 2.285 24 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 24 E C 1.999 178.633 176.600 0.057 0.000 0.997 24 E CA 0.203 56.627 56.400 0.039 0.000 0.845 24 E CB 0.018 29.741 29.700 0.038 0.000 0.782 24 E HN 0.240 nan 8.360 nan 0.000 0.491 25 L N 0.814 122.064 121.223 0.045 0.000 2.189 25 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 25 L C 2.497 179.410 176.870 0.072 0.000 1.097 25 L CA 0.906 55.782 54.840 0.059 0.000 0.764 25 L CB -0.506 41.579 42.059 0.043 0.000 0.900 25 L HN 0.185 nan 8.230 nan 0.000 0.436 26 A N -0.530 122.326 122.820 0.059 0.000 1.835 26 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 26 A C 2.098 179.739 177.584 0.094 0.000 1.199 26 A CA 1.408 53.482 52.037 0.061 0.000 0.615 26 A CB -0.524 18.497 19.000 0.036 0.000 0.838 26 A HN 0.429 nan 8.150 nan 0.000 0.444 27 Q N -0.345 119.514 119.800 0.099 0.000 2.515 27 Q HA 0.003 4.343 4.340 -0.000 0.000 0.212 27 Q C -0.245 175.922 176.000 0.278 0.000 0.970 27 Q CA 0.546 56.447 55.803 0.164 0.000 0.941 27 Q CB -0.109 28.692 28.738 0.105 0.000 0.998 27 Q HN 0.561 nan 8.270 nan 0.000 0.518 28 T N 0.650 115.318 114.554 0.190 0.000 2.907 28 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 28 T C -0.183 174.560 174.700 0.071 0.000 1.004 28 T CA -0.474 61.727 62.100 0.167 0.000 1.063 28 T CB 1.402 70.345 68.868 0.126 0.000 0.992 28 T HN 0.030 nan 8.240 nan 0.000 0.483 29 R N 1.705 122.176 120.500 -0.048 0.000 2.494 29 R HA 0.627 4.967 4.340 -0.000 0.000 0.305 29 R C -0.886 175.244 176.300 -0.283 0.000 0.959 29 R CA -0.657 55.277 56.100 -0.277 0.000 0.864 29 R CB 1.490 31.420 30.300 -0.616 0.000 1.159 29 R HN 0.545 nan 8.270 nan 0.000 0.446 30 I N 3.183 123.594 120.570 -0.264 0.000 2.439 30 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 30 I C -0.914 175.093 176.117 -0.184 0.000 1.021 30 I CA -0.639 60.558 61.300 -0.172 0.000 1.091 30 I CB 1.526 39.571 38.000 0.075 0.000 1.242 30 I HN 0.529 nan 8.210 nan 0.000 0.439 31 Y N 4.487 124.692 120.300 -0.159 0.000 2.478 31 Y HA 0.276 4.826 4.550 -0.000 0.000 0.329 31 Y C -0.583 175.185 175.900 -0.220 0.000 0.967 31 Y CA -0.820 57.178 58.100 -0.171 0.000 1.255 31 Y CB 1.246 39.607 38.460 -0.165 0.000 1.103 31 Y HN 0.540 nan 8.280 nan 0.000 0.497 32 W N 5.128 126.398 121.300 -0.051 0.000 2.361 32 W HA 0.421 5.081 4.660 0.001 0.000 0.309 32 W C -0.504 175.890 176.519 -0.209 0.000 1.122 32 W CA -0.297 56.977 57.345 -0.118 0.000 1.208 32 W CB 1.371 30.715 29.460 -0.193 0.000 1.246 32 W HN 0.431 nan 8.180 nan 0.000 0.490 33 Q N 2.166 122.065 119.800 0.165 0.000 2.418 33 Q HA 0.457 4.797 4.340 -0.000 0.000 0.282 33 Q C -1.599 174.377 176.000 -0.040 0.000 1.044 33 Q CA -1.377 54.383 55.803 -0.071 0.000 0.813 33 Q CB 2.301 30.923 28.738 -0.194 0.000 1.428 33 Q HN 0.364 nan 8.270 nan 0.000 0.402 34 K N 1.558 121.840 120.400 -0.197 0.000 2.367 34 K HA 0.173 4.493 4.320 -0.000 0.000 0.263 34 K C -0.897 175.549 176.600 -0.256 0.000 1.000 34 K CA -0.211 55.841 56.287 -0.391 0.000 0.891 34 K CB 0.706 32.964 32.500 -0.404 0.000 1.117 34 K HN 0.770 nan 8.250 nan 0.000 0.443 35 E N 4.943 125.001 120.200 -0.235 0.000 2.246 35 E HA -0.290 4.060 4.350 -0.000 0.000 0.173 35 E C -0.322 176.205 176.600 -0.121 0.000 1.532 35 E CA 0.378 56.688 56.400 -0.149 0.000 0.672 35 E CB -0.591 29.029 29.700 -0.132 0.000 1.078 35 E HN 0.785 nan 8.360 nan 0.000 0.338 36 K N -2.106 118.218 120.400 -0.127 0.000 3.507 36 K HA -0.275 4.045 4.320 -0.000 0.000 0.287 36 K C 0.595 177.101 176.600 -0.156 0.000 0.922 36 K CA 2.154 58.364 56.287 -0.128 0.000 1.216 36 K CB -1.057 31.387 32.500 -0.094 0.000 1.428 36 K HN 0.533 nan 8.250 nan 0.000 0.453 37 K N 2.405 122.716 120.400 -0.147 0.000 2.310 37 K HA 0.154 4.474 4.320 -0.000 0.000 0.290 37 K C 0.431 176.865 176.600 -0.277 0.000 1.077 37 K CA -0.240 55.950 56.287 -0.162 0.000 0.922 37 K CB 0.391 32.846 32.500 -0.075 0.000 1.057 37 K HN -0.071 nan 8.250 nan 0.000 0.479 38 M N 3.264 122.585 119.600 -0.464 0.000 2.243 38 M HA -0.087 4.393 4.480 -0.000 0.000 0.309 38 M C 0.863 176.696 176.300 -0.778 0.000 1.050 38 M CA 0.416 55.253 55.300 -0.771 0.000 1.139 38 M CB 0.701 32.468 32.600 -1.389 0.000 1.457 38 M HN 0.551 nan 8.290 nan 0.000 0.440 39 V N 1.493 120.980 119.914 -0.713 0.000 3.134 39 V HA 0.358 4.478 4.120 -0.000 0.000 0.222 39 V C 0.257 176.159 176.094 -0.319 0.000 1.247 39 V CA 0.242 62.135 62.300 -0.678 0.000 1.281 39 V CB 0.855 32.239 31.823 -0.731 0.000 1.169 39 V HN 0.811 nan 8.190 nan 0.000 0.512 40 L N -1.056 120.030 121.223 -0.228 0.000 2.409 40 L HA 0.837 5.177 4.340 -0.000 0.000 0.255 40 L C -1.278 175.625 176.870 0.054 0.000 1.027 40 L CA -0.115 54.726 54.840 0.002 0.000 0.834 40 L CB 2.622 44.590 42.059 -0.152 0.000 1.426 40 L HN 0.087 nan 8.230 nan 0.000 0.411 41 T N 3.311 117.992 114.554 0.212 0.000 3.011 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.303 41 T C -0.622 174.163 174.700 0.140 0.000 0.997 41 T CA -0.200 62.046 62.100 0.244 0.000 1.007 41 T CB 1.386 70.542 68.868 0.480 0.000 1.017 41 T HN 0.652 nan 8.240 nan 0.000 0.443 42 M N 4.740 124.386 119.600 0.077 0.000 3.231 42 M HA 0.528 5.007 4.480 -0.000 0.000 0.231 42 M C -0.274 176.066 176.300 0.065 0.000 1.136 42 M CA -0.626 54.753 55.300 0.131 0.000 0.990 42 M CB -0.322 32.451 32.600 0.288 0.000 1.291 42 M HN 0.498 nan 8.290 nan 0.000 0.565 43 M N 2.092 121.720 119.600 0.046 0.000 2.802 43 M HA 0.025 4.505 4.480 -0.000 0.000 0.335 43 M C 0.685 176.997 176.300 0.020 0.000 1.744 43 M CA 0.771 56.064 55.300 -0.011 0.000 1.363 43 M CB -0.629 31.990 32.600 0.032 0.000 1.965 43 M HN 0.649 nan 8.290 nan 0.000 0.460 44 S N 3.873 119.582 115.700 0.015 0.000 3.231 44 S HA -0.159 4.311 4.470 -0.000 0.000 0.334 44 S C 1.176 175.821 174.600 0.074 0.000 0.910 44 S CA 1.204 59.449 58.200 0.075 0.000 1.342 44 S CB -1.397 61.878 63.200 0.125 0.000 0.950 44 S HN 1.684 nan 8.310 nan 0.000 0.526 45 G N 2.526 111.372 108.800 0.077 0.000 2.336 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 45 G C -0.431 174.514 174.900 0.074 0.000 1.053 45 G CA 0.252 45.395 45.100 0.070 0.000 0.625 45 G HN 0.845 nan 8.290 nan 0.000 0.511 46 D N 1.585 122.029 120.400 0.074 0.000 2.303 46 D HA 0.538 5.178 4.640 -0.000 0.000 0.236 46 D C 0.534 176.890 176.300 0.094 0.000 1.068 46 D CA -0.150 53.893 54.000 0.073 0.000 0.830 46 D CB 1.651 42.484 40.800 0.055 0.000 1.109 46 D HN 0.627 nan 8.370 nan 0.000 0.496 47 M N 1.785 121.451 119.600 0.109 0.000 2.444 47 M HA 0.411 4.891 4.480 -0.000 0.000 0.319 47 M C -1.209 175.155 176.300 0.107 0.000 1.183 47 M CA -0.215 55.166 55.300 0.135 0.000 1.032 47 M CB 1.584 34.298 32.600 0.190 0.000 1.569 47 M HN 0.230 nan 8.290 nan 0.000 0.468 48 N N 3.423 122.200 118.700 0.130 0.000 2.752 48 N HA 0.337 5.077 4.740 -0.000 0.000 0.268 48 N C -1.988 173.657 175.510 0.225 0.000 1.190 48 N CA -0.481 52.628 53.050 0.099 0.000 0.897 48 N CB 1.420 39.909 38.487 0.003 0.000 1.515 48 N HN 0.826 nan 8.380 nan 0.000 0.567 49 I N 2.546 123.238 120.570 0.204 0.000 2.396 49 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 49 I C 0.077 176.427 176.117 0.388 0.000 0.999 49 I CA -0.615 60.876 61.300 0.319 0.000 1.310 49 I CB 0.793 38.906 38.000 0.188 0.000 1.404 49 I HN 0.516 nan 8.210 nan 0.000 0.496 50 W N 7.789 129.133 121.300 0.073 0.000 2.137 50 W HA 0.105 4.765 4.660 -0.000 0.000 0.344 50 W C -1.579 175.012 176.519 0.120 0.000 1.286 50 W CA -1.196 56.209 57.345 0.101 0.000 1.240 50 W CB 0.315 29.854 29.460 0.131 0.000 1.141 50 W HN 0.489 nan 8.180 nan 0.000 0.579 51 P HA -0.278 nan 4.420 nan 0.000 0.216 51 P C 1.504 178.879 177.300 0.125 0.000 1.153 51 P CA 1.818 64.991 63.100 0.121 0.000 0.858 51 P CB 0.048 31.782 31.700 0.056 0.000 0.789 52 E N -1.349 118.950 120.200 0.165 0.000 2.187 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 52 E C 1.322 177.809 176.600 -0.188 0.000 1.004 52 E CA 1.550 57.946 56.400 -0.007 0.000 0.813 52 E CB -0.322 29.394 29.700 0.027 0.000 0.736 52 E HN 0.395 nan 8.360 nan 0.000 0.468 53 Y N 0.118 120.478 120.300 0.100 0.000 2.462 53 Y HA 0.058 4.608 4.550 0.000 0.000 0.253 53 Y C 2.144 178.075 175.900 0.052 0.000 1.095 53 Y CA 0.398 58.537 58.100 0.065 0.000 1.283 53 Y CB 0.156 38.655 38.460 0.064 0.000 1.138 53 Y HN 0.015 nan 8.280 nan 0.000 0.522 54 K N 0.706 121.222 120.400 0.193 0.000 2.097 54 K HA -0.320 4.000 4.320 -0.000 0.000 0.214 54 K C 1.148 177.795 176.600 0.078 0.000 1.052 54 K CA 2.497 58.858 56.287 0.123 0.000 0.932 54 K CB -0.791 31.759 32.500 0.083 0.000 0.716 54 K HN 0.421 nan 8.250 nan 0.000 0.455 55 N N 0.430 119.158 118.700 0.046 0.000 2.051 55 N HA -0.079 4.661 4.740 -0.000 0.000 0.192 55 N C 1.703 177.222 175.510 0.016 0.000 1.049 55 N CA 1.147 54.208 53.050 0.018 0.000 0.845 55 N CB -0.038 38.444 38.487 -0.008 0.000 1.031 55 N HN 0.204 nan 8.380 nan 0.000 0.425 56 R N 0.272 120.777 120.500 0.009 0.000 2.334 56 R HA 0.159 4.499 4.340 -0.000 0.000 0.220 56 R C -0.286 176.027 176.300 0.022 0.000 0.917 56 R CA 0.294 56.395 56.100 0.002 0.000 1.073 56 R CB 0.606 30.890 30.300 -0.026 0.000 1.056 56 R HN 0.086 nan 8.270 nan 0.000 0.506 57 T N 1.355 115.945 114.554 0.060 0.000 2.797 57 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 57 T C -0.333 174.389 174.700 0.037 0.000 0.991 57 T CA -0.462 61.665 62.100 0.045 0.000 0.979 57 T CB 1.952 70.876 68.868 0.093 0.000 0.943 57 T HN -0.106 nan 8.240 nan 0.000 0.444 58 I N 3.000 123.578 120.570 0.013 0.000 2.441 58 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 58 I C -0.682 175.505 176.117 0.116 0.000 0.994 58 I CA -1.146 60.186 61.300 0.053 0.000 1.144 58 I CB 1.506 39.519 38.000 0.021 0.000 1.314 58 I HN 0.575 nan 8.210 nan 0.000 0.445 59 F N 5.727 125.657 119.950 -0.033 0.000 2.313 59 F HA 0.289 4.816 4.527 -0.000 0.000 0.369 59 F C 0.470 176.273 175.800 0.005 0.000 1.109 59 F CA -1.294 56.694 58.000 -0.020 0.000 1.132 59 F CB 0.225 39.244 39.000 0.032 0.000 1.291 59 F HN 0.371 nan 8.300 nan 0.000 0.496 60 D N 7.098 127.460 120.400 -0.063 0.000 2.517 60 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 60 D C 1.598 177.683 176.300 -0.359 0.000 1.158 60 D CA 0.204 54.101 54.000 -0.171 0.000 0.992 60 D CB 0.187 40.949 40.800 -0.063 0.000 1.058 60 D HN 0.617 nan 8.370 nan 0.000 0.516 61 I N 1.094 121.325 120.570 -0.565 0.000 2.127 61 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 61 I C 2.225 178.193 176.117 -0.247 0.000 1.075 61 I CA 1.001 61.973 61.300 -0.546 0.000 1.334 61 I CB -0.281 37.457 38.000 -0.436 0.000 1.040 61 I HN 0.276 nan 8.210 nan 0.000 0.405 62 T N 0.457 114.907 114.554 -0.174 0.000 2.778 62 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 62 T C 1.082 175.733 174.700 -0.082 0.000 1.050 62 T CA 1.125 63.161 62.100 -0.106 0.000 1.137 62 T CB -0.354 68.466 68.868 -0.081 0.000 0.860 62 T HN 0.245 nan 8.240 nan 0.000 0.468 63 N N 2.065 120.720 118.700 -0.076 0.000 3.301 63 N HA 0.221 4.961 4.740 -0.000 0.000 0.289 63 N C -0.412 175.098 175.510 -0.000 0.000 1.343 63 N CA -0.026 53.002 53.050 -0.035 0.000 1.136 63 N CB -0.223 38.250 38.487 -0.024 0.000 1.402 63 N HN 0.444 nan 8.380 nan 0.000 0.516 64 N N 0.717 119.412 118.700 -0.009 0.000 2.725 64 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 64 N C -0.356 175.234 175.510 0.135 0.000 1.103 64 N CA 0.083 53.156 53.050 0.039 0.000 0.707 64 N CB -0.987 37.543 38.487 0.072 0.000 1.043 64 N HN 0.474 nan 8.380 nan 0.000 0.553 65 L N -2.242 119.027 121.223 0.078 0.000 3.843 65 L HA -0.276 4.064 4.340 -0.000 0.000 0.411 65 L C 0.157 177.386 176.870 0.599 0.000 1.205 65 L CA 0.418 55.390 54.840 0.221 0.000 0.945 65 L CB -2.098 40.189 42.059 0.380 0.000 1.929 65 L HN 0.254 nan 8.230 nan 0.000 0.934 66 S N 0.439 116.340 115.700 0.334 0.000 2.600 66 S HA 0.643 5.113 4.470 -0.000 0.000 0.265 66 S C 0.272 174.966 174.600 0.157 0.000 1.325 66 S CA -0.207 58.175 58.200 0.302 0.000 1.002 66 S CB 1.389 64.660 63.200 0.118 0.000 0.921 66 S HN 0.393 nan 8.310 nan 0.000 0.554 67 I N -1.234 119.179 120.570 -0.263 0.000 2.436 67 I HA 0.659 4.829 4.170 -0.000 0.000 0.289 67 I C -1.078 174.845 176.117 -0.323 0.000 1.010 67 I CA -1.036 60.024 61.300 -0.400 0.000 1.098 67 I CB 1.453 38.869 38.000 -0.974 0.000 1.266 67 I HN 0.148 nan 8.210 nan 0.000 0.434 68 V N 7.269 127.078 119.914 -0.175 0.000 2.370 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 68 V C 0.284 176.298 176.094 -0.134 0.000 1.029 68 V CA -0.377 61.838 62.300 -0.142 0.000 0.870 68 V CB 1.473 33.250 31.823 -0.076 0.000 0.984 68 V HN 0.589 nan 8.190 nan 0.000 0.451 69 I N 6.445 126.922 120.570 -0.155 0.000 2.297 69 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 69 I C -0.175 175.895 176.117 -0.078 0.000 1.033 69 I CA -0.184 61.050 61.300 -0.110 0.000 1.253 69 I CB 0.803 38.724 38.000 -0.133 0.000 1.396 69 I HN 0.362 nan 8.210 nan 0.000 0.476 70 L N 6.298 127.489 121.223 -0.053 0.000 2.334 70 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 70 L C 0.940 177.782 176.870 -0.048 0.000 1.075 70 L CA -0.687 54.125 54.840 -0.046 0.000 0.804 70 L CB 1.131 43.169 42.059 -0.034 0.000 1.174 70 L HN 0.847 nan 8.230 nan 0.000 0.438 71 A N 2.834 125.624 122.820 -0.050 0.000 2.475 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.295 71 A C -0.096 177.448 177.584 -0.066 0.000 1.457 71 A CA -0.238 51.766 52.037 -0.055 0.000 0.734 71 A CB -1.877 17.092 19.000 -0.052 0.000 1.118 71 A HN 0.492 nan 8.150 nan 0.000 0.400 72 L N 0.397 121.581 121.223 -0.067 0.000 2.573 72 L HA 0.232 4.572 4.340 -0.000 0.000 0.290 72 L C 1.223 178.036 176.870 -0.095 0.000 1.247 72 L CA 1.668 56.464 54.840 -0.072 0.000 0.876 72 L CB 0.128 42.149 42.059 -0.064 0.000 1.123 72 L HN 0.646 nan 8.230 nan 0.000 0.505 73 R N 4.704 125.139 120.500 -0.109 0.000 2.740 73 R HA 0.351 4.691 4.340 -0.000 0.000 0.282 73 R C -1.606 174.574 176.300 -0.201 0.000 0.969 73 R CA -1.531 54.467 56.100 -0.170 0.000 0.918 73 R CB 1.435 31.631 30.300 -0.172 0.000 1.175 73 R HN 0.402 nan 8.270 nan 0.000 0.464 74 P HA -0.213 nan 4.420 nan 0.000 0.220 74 P C 0.669 177.839 177.300 -0.216 0.000 1.144 74 P CA 1.447 64.320 63.100 -0.378 0.000 0.800 74 P CB 0.262 31.315 31.700 -1.077 0.000 0.772 75 S N -1.654 113.922 115.700 -0.207 0.000 2.527 75 S HA -0.017 4.453 4.470 -0.000 0.000 0.222 75 S C 1.407 176.011 174.600 0.005 0.000 0.985 75 S CA 0.258 58.415 58.200 -0.072 0.000 0.921 75 S CB -0.785 62.366 63.200 -0.082 0.000 0.772 75 S HN -0.002 nan 8.310 nan 0.000 0.529 76 D N 2.213 122.620 120.400 0.012 0.000 2.378 76 D HA -0.025 4.615 4.640 -0.000 0.000 0.222 76 D C 0.928 177.345 176.300 0.196 0.000 0.980 76 D CA 0.486 54.557 54.000 0.118 0.000 0.907 76 D CB -0.336 40.504 40.800 0.067 0.000 0.899 76 D HN 0.665 nan 8.370 nan 0.000 0.527 77 E N 1.185 121.459 120.200 0.123 0.000 2.481 77 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 77 E C 0.348 177.026 176.600 0.129 0.000 0.992 77 E CA 0.597 57.082 56.400 0.141 0.000 0.938 77 E CB 0.617 30.387 29.700 0.117 0.000 0.933 77 E HN 0.181 nan 8.360 nan 0.000 0.453 78 G N 2.192 111.070 108.800 0.129 0.000 2.368 78 G HA2 0.050 4.010 3.960 -0.000 0.000 0.302 78 G HA3 0.050 4.010 3.960 -0.000 0.000 0.302 78 G C -1.254 173.629 174.900 -0.028 0.000 1.329 78 G CA -0.395 44.699 45.100 -0.011 0.000 0.935 78 G HN 0.496 nan 8.290 nan 0.000 0.590 79 T N 1.224 115.690 114.554 -0.147 0.000 2.756 79 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 79 T C -0.936 173.635 174.700 -0.214 0.000 0.985 79 T CA 0.070 62.135 62.100 -0.059 0.000 0.955 79 T CB 0.552 69.412 68.868 -0.013 0.000 0.930 79 T HN 0.374 nan 8.240 nan 0.000 0.451 80 Y N 2.288 122.661 120.300 0.122 0.000 2.361 80 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 80 Y C 0.860 176.893 175.900 0.222 0.000 1.101 80 Y CA -1.164 57.061 58.100 0.208 0.000 1.137 80 Y CB 1.151 39.779 38.460 0.280 0.000 1.207 80 Y HN 0.613 nan 8.280 nan 0.000 0.463 81 E N 0.961 121.322 120.200 0.267 0.000 2.275 81 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 81 E C -1.738 174.703 176.600 -0.266 0.000 0.882 81 E CA -0.985 55.419 56.400 0.006 0.000 0.758 81 E CB 1.749 31.418 29.700 -0.053 0.000 1.195 81 E HN 0.551 nan 8.360 nan 0.000 0.419 82 c N 3.764 121.983 118.600 -0.635 0.000 2.291 82 c HA 0.586 5.156 4.570 -0.000 0.000 0.322 82 c C -0.394 173.359 174.090 -0.563 0.000 1.205 82 c CA -0.375 55.314 56.329 -1.066 0.000 1.495 82 c CB 0.227 41.524 42.510 -2.021 0.000 2.127 82 c HN 0.674 nan 8.230 nan 0.000 0.452 83 V N 7.860 127.552 119.914 -0.369 0.000 2.435 83 V HA 0.784 4.904 4.120 -0.000 0.000 0.290 83 V C -0.487 175.496 176.094 -0.184 0.000 1.030 83 V CA -0.099 62.065 62.300 -0.227 0.000 0.881 83 V CB 1.716 33.473 31.823 -0.109 0.000 0.983 83 V HN 0.889 nan 8.190 nan 0.000 0.445 84 V N 8.030 127.862 119.914 -0.137 0.000 2.555 84 V HA 0.735 4.855 4.120 -0.000 0.000 0.302 84 V C -1.241 174.816 176.094 -0.062 0.000 1.038 84 V CA -0.533 61.719 62.300 -0.079 0.000 0.887 84 V CB 1.719 33.568 31.823 0.044 0.000 0.991 84 V HN 0.856 nan 8.190 nan 0.000 0.434 85 L N 5.714 126.903 121.223 -0.057 0.000 2.362 85 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 85 L C -0.255 176.711 176.870 0.159 0.000 0.998 85 L CA -0.492 54.362 54.840 0.024 0.000 0.820 85 L CB 1.644 43.694 42.059 -0.014 0.000 1.270 85 L HN 0.646 nan 8.230 nan 0.000 0.415 86 K N 1.302 121.800 120.400 0.163 0.000 2.110 86 K HA 0.320 4.640 4.320 -0.000 0.000 0.263 86 K C -1.158 175.552 176.600 0.183 0.000 0.975 86 K CA -0.398 56.002 56.287 0.188 0.000 0.895 86 K CB 0.676 33.244 32.500 0.113 0.000 1.060 86 K HN 0.432 nan 8.250 nan 0.000 0.448 87 Y N 3.338 123.653 120.300 0.026 0.000 2.594 87 Y HA 0.097 4.647 4.550 -0.000 0.000 0.344 87 Y C -0.110 175.687 175.900 -0.173 0.000 1.185 87 Y CA -0.174 57.761 58.100 -0.274 0.000 1.565 87 Y CB 0.023 38.184 38.460 -0.499 0.000 1.415 87 Y HN 0.601 nan 8.280 nan 0.000 0.488 88 E N 6.367 126.442 120.200 -0.209 0.000 2.159 88 E HA 0.013 4.363 4.350 -0.000 0.000 0.272 88 E C -0.374 176.137 176.600 -0.148 0.000 1.138 88 E CA -0.438 55.896 56.400 -0.109 0.000 0.915 88 E CB 0.330 29.962 29.700 -0.113 0.000 1.028 88 E HN 0.532 nan 8.360 nan 0.000 0.423 89 K N 4.648 125.090 120.400 0.070 0.000 2.386 89 K HA -0.241 4.079 4.320 -0.000 0.000 0.255 89 K C 0.270 176.899 176.600 0.048 0.000 1.134 89 K CA 1.603 57.985 56.287 0.159 0.000 1.203 89 K CB -0.097 32.453 32.500 0.083 0.000 0.768 89 K HN 0.869 nan 8.250 nan 0.000 0.501 90 D N -0.401 120.096 120.400 0.162 0.000 1.952 90 D HA -0.145 4.495 4.640 -0.000 0.000 0.175 90 D C -0.556 175.581 176.300 -0.273 0.000 1.029 90 D CA 1.130 55.136 54.000 0.009 0.000 1.041 90 D CB -0.827 39.953 40.800 -0.034 0.000 1.195 90 D HN 0.705 nan 8.370 nan 0.000 0.573 91 A N -1.345 120.966 122.820 -0.848 0.000 2.506 91 A HA 0.657 4.977 4.320 -0.000 0.000 0.305 91 A C -1.718 175.066 177.584 -1.333 0.000 1.166 91 A CA -0.570 50.909 52.037 -0.930 0.000 0.638 91 A CB 0.429 19.227 19.000 -0.338 0.000 1.336 91 A HN 0.212 nan 8.150 nan 0.000 0.493 92 F N 1.269 120.909 119.950 -0.516 0.000 2.293 92 F HA 0.451 4.978 4.527 0.000 0.000 0.370 92 F C 0.497 176.191 175.800 -0.176 0.000 1.090 92 F CA -0.095 57.722 58.000 -0.304 0.000 1.133 92 F CB 1.452 40.371 39.000 -0.135 0.000 1.360 92 F HN 0.470 nan 8.300 nan 0.000 0.489 93 K N 4.929 125.319 120.400 -0.016 0.000 2.234 93 K HA 0.334 4.654 4.320 -0.000 0.000 0.277 93 K C 0.150 176.765 176.600 0.026 0.000 1.038 93 K CA -0.805 55.478 56.287 -0.008 0.000 0.888 93 K CB 0.703 33.179 32.500 -0.040 0.000 1.091 93 K HN 0.649 nan 8.250 nan 0.000 0.467 94 R N 3.569 124.076 120.500 0.012 0.000 2.401 94 R HA 0.020 4.360 4.340 -0.000 0.000 0.299 94 R C 0.139 176.427 176.300 -0.019 0.000 1.064 94 R CA 0.031 56.127 56.100 -0.007 0.000 1.000 94 R CB 0.553 30.834 30.300 -0.032 0.000 0.973 94 R HN 0.765 nan 8.270 nan 0.000 0.438 95 E N 2.418 122.605 120.200 -0.021 0.000 2.465 95 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 95 E C -0.878 175.681 176.600 -0.068 0.000 1.028 95 E CA -0.382 56.000 56.400 -0.031 0.000 0.899 95 E CB 0.183 29.883 29.700 0.000 0.000 1.032 95 E HN 0.811 nan 8.360 nan 0.000 0.468 96 H N -0.828 118.100 119.070 -0.236 0.000 3.020 96 H HA 0.476 5.032 4.556 -0.000 0.000 0.303 96 H C -2.481 172.718 175.328 -0.215 0.000 1.332 96 H CA -0.779 55.092 56.048 -0.296 0.000 1.282 96 H CB 1.488 30.875 29.762 -0.625 0.000 1.928 96 H HN 0.102 nan 8.280 nan 0.000 0.519 97 L N 3.181 123.766 121.223 -1.063 0.000 2.562 97 L HA 0.857 5.197 4.340 -0.000 0.000 0.266 97 L C -1.480 174.940 176.870 -0.749 0.000 0.949 97 L CA 0.172 54.581 54.840 -0.719 0.000 0.879 97 L CB 1.496 43.343 42.059 -0.354 0.000 1.278 97 L HN 0.834 nan 8.230 nan 0.000 0.404 98 A N 3.823 126.334 122.820 -0.515 0.000 2.354 98 A HA 0.907 5.227 4.320 -0.000 0.000 0.321 98 A C -1.049 176.455 177.584 -0.133 0.000 1.125 98 A CA -0.478 51.428 52.037 -0.218 0.000 0.799 98 A CB 1.613 20.600 19.000 -0.021 0.000 1.293 98 A HN 0.704 nan 8.150 nan 0.000 0.452 99 E N 0.267 120.460 120.200 -0.013 0.000 2.304 99 E HA 0.532 4.881 4.350 -0.000 0.000 0.277 99 E C -2.260 174.412 176.600 0.120 0.000 0.898 99 E CA -0.395 56.034 56.400 0.047 0.000 0.764 99 E CB 2.261 31.965 29.700 0.007 0.000 1.216 99 E HN 0.696 nan 8.360 nan 0.000 0.419 100 V N 2.869 122.904 119.914 0.200 0.000 2.971 100 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 100 V C -1.036 175.207 176.094 0.249 0.000 1.130 100 V CA -0.117 62.307 62.300 0.208 0.000 0.964 100 V CB 2.258 34.210 31.823 0.214 0.000 1.029 100 V HN 0.804 nan 8.190 nan 0.000 0.427 101 T N 4.447 119.133 114.554 0.221 0.000 2.823 101 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 101 T C -1.010 173.839 174.700 0.247 0.000 0.998 101 T CA -0.545 61.698 62.100 0.239 0.000 0.994 101 T CB 1.342 70.335 68.868 0.207 0.000 0.960 101 T HN 0.793 nan 8.240 nan 0.000 0.448 102 L N 3.252 124.632 121.223 0.262 0.000 2.296 102 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 102 L C -0.181 176.786 176.870 0.161 0.000 1.023 102 L CA 0.027 54.967 54.840 0.166 0.000 0.812 102 L CB 1.775 43.945 42.059 0.185 0.000 1.223 102 L HN 0.844 nan 8.230 nan 0.000 0.421 103 S N 3.149 118.909 115.700 0.099 0.000 2.509 103 S HA 0.748 5.218 4.470 -0.000 0.000 0.297 103 S C -0.909 173.739 174.600 0.079 0.000 1.118 103 S CA -0.528 57.767 58.200 0.157 0.000 1.074 103 S CB 1.704 65.077 63.200 0.288 0.000 1.038 103 S HN 0.415 nan 8.310 nan 0.000 0.498 104 V N 4.993 124.962 119.914 0.092 0.000 2.380 104 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 104 V C -0.369 175.773 176.094 0.079 0.000 1.015 104 V CA -0.902 61.431 62.300 0.055 0.000 0.834 104 V CB 1.448 33.286 31.823 0.026 0.000 1.009 104 V HN 0.682 nan 8.190 nan 0.000 0.428 105 K N 3.470 123.909 120.400 0.064 0.000 2.298 105 K HA 0.638 4.958 4.320 -0.000 0.000 0.280 105 K C 0.291 176.922 176.600 0.052 0.000 1.032 105 K CA -0.040 56.295 56.287 0.080 0.000 0.958 105 K CB 1.792 34.332 32.500 0.067 0.000 0.978 105 K HN 0.732 nan 8.250 nan 0.000 0.472 106 A N 3.370 126.236 122.820 0.077 0.000 3.234 106 A HA 0.154 4.474 4.320 -0.000 0.000 0.247 106 A C -0.609 176.903 177.584 -0.121 0.000 0.938 106 A CA -0.673 51.357 52.037 -0.013 0.000 1.039 106 A CB 0.078 19.119 19.000 0.067 0.000 1.197 106 A HN 0.545 nan 8.150 nan 0.000 0.498 107 D N -0.131 120.243 120.400 -0.045 0.000 2.378 107 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 107 D C -0.464 175.653 176.300 -0.304 0.000 1.180 107 D CA 0.880 54.866 54.000 -0.023 0.000 0.895 107 D CB 0.376 41.246 40.800 0.116 0.000 1.192 107 D HN 0.343 nan 8.370 nan 0.000 0.438 108 F N 1.863 121.662 119.950 -0.252 0.000 2.405 108 F HA 0.248 4.775 4.527 -0.000 0.000 0.355 108 F C -1.350 174.416 175.800 -0.056 0.000 1.121 108 F CA -1.685 56.169 58.000 -0.242 0.000 1.112 108 F CB 1.217 39.975 39.000 -0.404 0.000 1.126 108 F HN 0.054 nan 8.300 nan 0.000 0.481 109 P HA -0.043 nan 4.420 nan 0.000 0.269 109 P C -0.142 177.230 177.300 0.121 0.000 1.215 109 P CA -0.266 62.892 63.100 0.096 0.000 0.780 109 P CB 0.698 32.435 31.700 0.062 0.000 0.898 110 T N 3.220 117.831 114.554 0.095 0.000 2.866 110 T HA 0.107 4.457 4.350 -0.000 0.000 0.293 110 T C -1.823 172.918 174.700 0.067 0.000 1.005 110 T CA -1.101 61.048 62.100 0.081 0.000 1.162 110 T CB -0.754 68.154 68.868 0.068 0.000 0.968 110 T HN 0.312 nan 8.240 nan 0.000 0.530 111 P HA 0.153 nan 4.420 nan 0.000 0.269 111 P C -0.784 176.542 177.300 0.044 0.000 1.209 111 P CA -0.332 62.784 63.100 0.026 0.000 0.776 111 P CB 0.553 32.230 31.700 -0.037 0.000 0.876 112 S N 2.213 117.946 115.700 0.056 0.000 2.472 112 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 112 S C -0.109 174.549 174.600 0.097 0.000 1.099 112 S CA -0.926 57.323 58.200 0.082 0.000 1.077 112 S CB 0.799 64.049 63.200 0.083 0.000 1.031 112 S HN 0.322 nan 8.310 nan 0.000 0.487 113 I N 2.402 123.055 120.570 0.138 0.000 2.412 113 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 113 I C -0.073 176.150 176.117 0.176 0.000 0.987 113 I CA -0.507 60.889 61.300 0.161 0.000 1.180 113 I CB 2.066 40.200 38.000 0.223 0.000 1.340 113 I HN 0.616 nan 8.210 nan 0.000 0.455 114 S N 4.123 119.905 115.700 0.136 0.000 2.501 114 S HA 0.512 4.982 4.470 -0.000 0.000 0.301 114 S C -1.080 173.553 174.600 0.055 0.000 1.096 114 S CA -0.786 57.523 58.200 0.182 0.000 1.063 114 S CB 1.531 64.892 63.200 0.269 0.000 1.042 114 S HN 0.675 nan 8.310 nan 0.000 0.494 115 D N 0.660 121.151 120.400 0.151 0.000 2.780 115 D HA 0.687 5.327 4.640 -0.000 0.000 0.242 115 D C -0.823 175.590 176.300 0.189 0.000 1.135 115 D CA -0.601 53.383 54.000 -0.027 0.000 0.859 115 D CB 0.829 41.688 40.800 0.099 0.000 1.530 115 D HN 0.402 nan 8.370 nan 0.000 0.493 116 F N -2.154 117.795 119.950 -0.002 0.000 2.725 116 F HA 0.467 4.994 4.527 -0.000 0.000 0.309 116 F C -0.758 174.997 175.800 -0.074 0.000 1.132 116 F CA -1.166 56.833 58.000 -0.002 0.000 0.957 116 F CB 0.838 39.840 39.000 0.003 0.000 1.286 116 F HN 0.119 nan 8.300 nan 0.000 0.440 117 E N 3.136 123.436 120.200 0.167 0.000 2.383 117 E HA 0.519 4.869 4.350 -0.000 0.000 0.264 117 E C -0.166 176.495 176.600 0.101 0.000 1.050 117 E CA -0.515 55.902 56.400 0.028 0.000 0.896 117 E CB 1.477 31.192 29.700 0.025 0.000 0.982 117 E HN 0.641 nan 8.360 nan 0.000 0.424 118 I N -0.991 119.572 120.570 -0.012 0.000 3.100 118 I HA 0.483 4.653 4.170 -0.000 0.000 0.312 118 I C -2.169 173.936 176.117 -0.021 0.000 1.063 118 I CA -2.799 58.508 61.300 0.011 0.000 1.031 118 I CB 1.440 39.413 38.000 -0.044 0.000 1.243 118 I HN 0.278 nan 8.210 nan 0.000 0.483 119 P HA 0.236 nan 4.420 nan 0.000 0.238 119 P C -0.937 176.341 177.300 -0.038 0.000 1.794 119 P CA 0.127 63.214 63.100 -0.021 0.000 1.088 119 P CB -0.102 31.590 31.700 -0.013 0.000 1.923 120 T N -0.199 114.323 114.554 -0.054 0.000 3.933 120 T HA 0.135 4.485 4.350 -0.000 0.000 0.357 120 T C -0.302 174.352 174.700 -0.075 0.000 1.077 120 T CA -0.587 61.474 62.100 -0.065 0.000 1.082 120 T CB 0.717 69.533 68.868 -0.086 0.000 1.158 120 T HN 0.229 nan 8.240 nan 0.000 0.472 121 S N 3.312 118.979 115.700 -0.055 0.000 2.673 121 S HA 0.049 4.519 4.470 -0.000 0.000 0.308 121 S C 1.033 175.589 174.600 -0.072 0.000 1.246 121 S CA 0.477 58.648 58.200 -0.049 0.000 1.077 121 S CB -0.444 62.738 63.200 -0.029 0.000 0.814 121 S HN 0.993 nan 8.310 nan 0.000 0.503 122 N N -0.996 117.656 118.700 -0.080 0.000 2.921 122 N HA -0.150 4.590 4.740 -0.000 0.000 0.205 122 N C -0.689 174.670 175.510 -0.251 0.000 0.945 122 N CA 1.233 54.216 53.050 -0.112 0.000 1.048 122 N CB -0.949 37.498 38.487 -0.066 0.000 0.981 122 N HN 0.573 nan 8.380 nan 0.000 0.590 123 I N 2.198 122.608 120.570 -0.266 0.000 2.396 123 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 123 I C 0.751 176.555 176.117 -0.522 0.000 1.056 123 I CA 0.453 61.508 61.300 -0.407 0.000 1.365 123 I CB 0.733 38.560 38.000 -0.288 0.000 1.407 123 I HN 0.158 nan 8.210 nan 0.000 0.509 124 R N 5.991 125.940 120.500 -0.919 0.000 2.589 124 R HA 0.588 4.928 4.340 -0.000 0.000 0.293 124 R C -0.548 175.272 176.300 -0.801 0.000 0.963 124 R CA -0.818 54.734 56.100 -0.914 0.000 0.905 124 R CB 1.840 31.373 30.300 -1.279 0.000 1.144 124 R HN 0.685 nan 8.270 nan 0.000 0.459 125 R N 5.116 125.233 120.500 -0.637 0.000 2.514 125 R HA 0.475 4.815 4.340 -0.000 0.000 0.301 125 R C -0.795 175.047 176.300 -0.764 0.000 0.962 125 R CA -0.636 55.062 56.100 -0.671 0.000 0.882 125 R CB 0.959 30.824 30.300 -0.725 0.000 1.143 125 R HN 0.679 nan 8.270 nan 0.000 0.452 126 I N 1.680 121.867 120.570 -0.638 0.000 2.569 126 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 126 I C -0.824 175.107 176.117 -0.309 0.000 1.028 126 I CA -1.123 59.843 61.300 -0.557 0.000 1.082 126 I CB 2.144 39.723 38.000 -0.701 0.000 1.264 126 I HN 0.501 nan 8.210 nan 0.000 0.429 127 I N 5.324 125.844 120.570 -0.083 0.000 2.418 127 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 127 I C -0.706 175.518 176.117 0.177 0.000 1.008 127 I CA -0.612 60.751 61.300 0.104 0.000 1.104 127 I CB 1.959 40.026 38.000 0.112 0.000 1.264 127 I HN 0.719 nan 8.210 nan 0.000 0.438 128 c N 6.653 125.391 118.600 0.231 0.000 2.281 128 c HA 0.810 5.380 4.570 -0.000 0.000 0.325 128 c C 0.285 174.378 174.090 0.004 0.000 1.282 128 c CA -0.121 56.237 56.329 0.048 0.000 1.640 128 c CB -0.452 41.909 42.510 -0.249 0.000 2.288 128 c HN 0.854 nan 8.230 nan 0.000 0.507 129 S N 4.112 119.820 115.700 0.014 0.000 2.564 129 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 129 S C -0.694 173.918 174.600 0.020 0.000 1.124 129 S CA -0.503 57.705 58.200 0.013 0.000 0.869 129 S CB 1.928 65.156 63.200 0.047 0.000 1.105 129 S HN 1.114 nan 8.310 nan 0.000 0.472 130 T N -0.151 114.422 114.554 0.033 0.000 2.786 130 T HA 0.807 5.157 4.350 -0.000 0.000 0.316 130 T C -1.581 173.229 174.700 0.183 0.000 1.503 130 T CA 0.205 62.362 62.100 0.095 0.000 1.019 130 T CB 1.095 70.016 68.868 0.088 0.000 1.415 130 T HN 2.064 nan 8.240 nan 0.000 0.496 131 S N 0.035 115.881 115.700 0.243 0.000 2.627 131 S HA 0.656 5.126 4.470 -0.000 0.000 0.268 131 S C 0.588 175.218 174.600 0.050 0.000 1.130 131 S CA 0.171 58.518 58.200 0.244 0.000 0.819 131 S CB 0.770 64.053 63.200 0.139 0.000 1.100 131 S HN 2.442 nan 8.310 nan 0.000 0.465 132 G N -0.651 108.117 108.800 -0.053 0.000 2.131 132 G HA2 0.223 4.183 3.960 -0.000 0.000 0.223 132 G HA3 0.223 4.183 3.960 -0.000 0.000 0.223 132 G C 0.538 175.168 174.900 -0.450 0.000 0.990 132 G CA 0.197 45.192 45.100 -0.175 0.000 0.671 132 G HN 1.591 nan 8.290 nan 0.000 0.521 133 G N -1.153 107.064 108.800 -0.973 0.000 2.552 133 G HA2 0.884 4.844 3.960 -0.000 0.000 0.324 133 G HA3 0.884 4.844 3.960 -0.000 0.000 0.324 133 G C -1.110 173.365 174.900 -0.708 0.000 1.217 133 G CA -0.934 43.044 45.100 -1.869 0.000 0.989 133 G HN 1.071 nan 8.290 nan 0.000 0.490 134 F N 0.659 120.259 119.950 -0.583 0.000 2.672 134 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 134 F C -2.363 173.561 175.800 0.207 0.000 1.113 134 F CA -1.400 56.617 58.000 0.028 0.000 0.996 134 F CB 2.301 41.330 39.000 0.048 0.000 1.286 134 F HN 0.432 nan 8.300 nan 0.000 0.441 135 P HA 0.065 nan 4.420 nan 0.000 0.312 135 P C -0.806 176.190 177.300 -0.506 0.000 1.307 135 P CA -0.223 62.190 63.100 -1.144 0.000 0.738 135 P CB 0.467 31.644 31.700 -0.872 0.000 1.422 136 E N 1.035 120.733 120.200 -0.836 0.000 2.480 136 E HA 0.020 4.370 4.350 -0.000 0.000 0.258 136 E C -1.751 174.524 176.600 -0.542 0.000 0.984 136 E CA -1.209 54.438 56.400 -1.255 0.000 0.930 136 E CB -0.043 29.091 29.700 -0.944 0.000 0.936 136 E HN 0.211 nan 8.360 nan 0.000 0.466 137 P HA 0.172 nan 4.420 nan 0.000 0.281 137 P C -1.305 175.671 177.300 -0.539 0.000 1.249 137 P CA -0.236 62.601 63.100 -0.437 0.000 0.810 137 P CB 0.773 32.030 31.700 -0.739 0.000 1.008 138 H N 0.554 119.483 119.070 -0.235 0.000 2.906 138 H HA 0.442 4.998 4.556 -0.000 0.000 0.324 138 H C -0.473 174.741 175.328 -0.190 0.000 0.973 138 H CA -0.537 55.403 56.048 -0.180 0.000 1.321 138 H CB 1.130 30.806 29.762 -0.142 0.000 1.535 138 H HN 0.262 nan 8.280 nan 0.000 0.518 139 L N 3.084 124.225 121.223 -0.137 0.000 2.307 139 L HA 0.650 4.989 4.340 -0.000 0.000 0.282 139 L C -0.555 176.213 176.870 -0.171 0.000 1.051 139 L CA -0.324 54.392 54.840 -0.207 0.000 0.804 139 L CB 0.648 42.550 42.059 -0.261 0.000 1.197 139 L HN 0.762 nan 8.230 nan 0.000 0.431 140 S N 1.921 117.471 115.700 -0.251 0.000 2.536 140 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 140 S C -1.609 172.845 174.600 -0.243 0.000 1.134 140 S CA -0.847 57.266 58.200 -0.145 0.000 0.897 140 S CB 0.766 63.938 63.200 -0.046 0.000 1.094 140 S HN 0.561 nan 8.310 nan 0.000 0.473 141 W N 1.951 123.240 121.300 -0.018 0.000 2.417 141 W HA 0.695 5.355 4.660 0.000 0.000 0.317 141 W C -0.431 176.114 176.519 0.043 0.000 1.121 141 W CA -0.744 56.598 57.345 -0.005 0.000 1.208 141 W CB 1.083 30.507 29.460 -0.060 0.000 1.253 141 W HN 0.510 nan 8.180 nan 0.000 0.533 142 L N 2.421 123.834 121.223 0.316 0.000 2.346 142 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 142 L C -0.483 176.549 176.870 0.270 0.000 1.007 142 L CA -1.038 53.937 54.840 0.225 0.000 0.818 142 L CB 2.158 44.294 42.059 0.127 0.000 1.284 142 L HN 0.424 nan 8.230 nan 0.000 0.424 143 E N 2.826 123.135 120.200 0.181 0.000 2.361 143 E HA 0.197 4.547 4.350 -0.000 0.000 0.270 143 E C -0.562 176.073 176.600 0.059 0.000 0.911 143 E CA -0.455 56.008 56.400 0.106 0.000 0.818 143 E CB 0.831 30.618 29.700 0.145 0.000 1.332 143 E HN 0.592 nan 8.360 nan 0.000 0.402 144 N N 3.838 122.553 118.700 0.026 0.000 2.746 144 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 144 N C 0.443 175.971 175.510 0.030 0.000 1.055 144 N CA 1.565 54.627 53.050 0.020 0.000 0.699 144 N CB -1.153 37.346 38.487 0.019 0.000 0.919 144 N HN 1.047 nan 8.380 nan 0.000 0.548 145 G N -0.558 108.263 108.800 0.035 0.000 2.321 145 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 145 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 145 G C -0.177 174.747 174.900 0.039 0.000 1.018 145 G CA 0.870 45.990 45.100 0.033 0.000 0.855 145 G HN 0.708 nan 8.290 nan 0.000 0.507 146 E N -0.245 119.989 120.200 0.057 0.000 2.248 146 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 146 E C -0.265 176.386 176.600 0.086 0.000 0.877 146 E CA -0.659 55.778 56.400 0.061 0.000 0.759 146 E CB 0.937 30.674 29.700 0.061 0.000 1.182 146 E HN 0.370 nan 8.360 nan 0.000 0.418 147 E N 3.592 123.837 120.200 0.075 0.000 2.052 147 E HA 0.220 4.570 4.350 -0.000 0.000 0.283 147 E C -0.195 176.467 176.600 0.103 0.000 1.071 147 E CA -0.199 56.257 56.400 0.094 0.000 0.851 147 E CB 0.580 30.320 29.700 0.066 0.000 1.066 147 E HN 0.357 nan 8.360 nan 0.000 0.396 148 L N 2.445 123.754 121.223 0.143 0.000 2.466 148 L HA 0.188 4.528 4.340 -0.000 0.000 0.257 148 L C 0.769 177.695 176.870 0.093 0.000 1.189 148 L CA -0.675 54.228 54.840 0.104 0.000 0.813 148 L CB 0.205 42.322 42.059 0.096 0.000 1.118 148 L HN 0.416 nan 8.230 nan 0.000 0.471 149 N N 0.789 119.507 118.700 0.030 0.000 2.499 149 N HA 0.370 5.110 4.740 -0.000 0.000 0.281 149 N C -0.418 175.080 175.510 -0.020 0.000 1.098 149 N CA -0.257 52.806 53.050 0.022 0.000 0.979 149 N CB 1.758 40.243 38.487 -0.004 0.000 1.121 149 N HN 0.665 nan 8.380 nan 0.000 0.466 150 A N 2.412 125.256 122.820 0.040 0.000 2.331 150 A HA 0.279 4.599 4.320 -0.000 0.000 0.283 150 A C 1.474 179.030 177.584 -0.047 0.000 1.142 150 A CA -0.522 51.523 52.037 0.015 0.000 0.812 150 A CB 0.270 19.389 19.000 0.197 0.000 1.074 150 A HN 0.588 nan 8.150 nan 0.000 0.497 151 I N 0.810 121.307 120.570 -0.122 0.000 2.202 151 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 151 I C 0.829 176.918 176.117 -0.047 0.000 1.091 151 I CA 1.421 62.658 61.300 -0.105 0.000 1.368 151 I CB -0.999 36.905 38.000 -0.160 0.000 1.058 151 I HN 0.724 nan 8.210 nan 0.000 0.410 152 N N 0.104 118.793 118.700 -0.018 0.000 2.324 152 N HA 0.250 4.989 4.740 -0.000 0.000 0.285 152 N C -1.585 173.953 175.510 0.047 0.000 1.076 152 N CA -0.032 53.024 53.050 0.010 0.000 0.864 152 N CB 2.161 40.649 38.487 0.002 0.000 1.632 152 N HN -0.140 nan 8.380 nan 0.000 0.478 153 T N 1.730 116.307 114.554 0.039 0.000 3.186 153 T HA 0.329 4.679 4.350 -0.000 0.000 0.320 153 T C -0.781 173.929 174.700 0.017 0.000 0.955 153 T CA -0.507 61.617 62.100 0.040 0.000 1.030 153 T CB 0.703 69.595 68.868 0.041 0.000 1.013 153 T HN 0.479 nan 8.240 nan 0.000 0.454 154 T N 1.103 115.669 114.554 0.020 0.000 2.907 154 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 154 T C -0.259 174.450 174.700 0.015 0.000 1.004 154 T CA -0.844 61.267 62.100 0.019 0.000 1.063 154 T CB 1.746 70.630 68.868 0.026 0.000 0.992 154 T HN 0.355 nan 8.240 nan 0.000 0.483 155 V N 2.491 122.422 119.914 0.028 0.000 2.610 155 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 155 V C -0.524 175.641 176.094 0.117 0.000 1.067 155 V CA -0.662 61.672 62.300 0.058 0.000 0.894 155 V CB 1.885 33.703 31.823 -0.009 0.000 1.015 155 V HN 1.257 nan 8.190 nan 0.000 0.432 156 S N 4.137 119.926 115.700 0.149 0.000 2.627 156 S HA 0.803 5.273 4.470 -0.000 0.000 0.283 156 S C -1.111 173.492 174.600 0.006 0.000 1.127 156 S CA -0.800 57.455 58.200 0.091 0.000 0.863 156 S CB 2.480 65.700 63.200 0.033 0.000 1.121 156 S HN 0.694 nan 8.310 nan 0.000 0.479 157 Q N 0.687 120.386 119.800 -0.168 0.000 2.340 157 Q HA 0.294 4.633 4.340 -0.000 0.000 0.268 157 Q C -1.611 174.248 176.000 -0.236 0.000 1.031 157 Q CA -0.562 54.974 55.803 -0.445 0.000 0.804 157 Q CB 1.553 29.818 28.738 -0.787 0.000 1.286 157 Q HN 0.769 nan 8.270 nan 0.000 0.448 158 D N 4.741 125.016 120.400 -0.208 0.000 2.371 158 D HA 0.078 4.718 4.640 -0.000 0.000 0.256 158 D C -1.800 174.420 176.300 -0.133 0.000 1.193 158 D CA -1.656 52.266 54.000 -0.131 0.000 0.881 158 D CB 1.676 42.413 40.800 -0.105 0.000 1.143 158 D HN 0.412 nan 8.370 nan 0.000 0.473 159 P HA -0.092 nan 4.420 nan 0.000 0.218 159 P C 1.060 178.309 177.300 -0.086 0.000 1.149 159 P CA 0.784 63.834 63.100 -0.084 0.000 0.817 159 P CB 0.606 32.270 31.700 -0.060 0.000 0.785 160 E N -0.689 119.462 120.200 -0.080 0.000 2.011 160 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 160 E C 2.090 178.634 176.600 -0.094 0.000 0.979 160 E CA 2.091 58.445 56.400 -0.077 0.000 0.822 160 E CB -1.124 28.539 29.700 -0.062 0.000 0.782 160 E HN 0.257 nan 8.360 nan 0.000 0.459 161 T N -1.182 113.313 114.554 -0.098 0.000 2.962 161 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 161 T C 1.115 175.723 174.700 -0.153 0.000 1.088 161 T CA 1.552 63.585 62.100 -0.113 0.000 1.127 161 T CB -0.057 68.751 68.868 -0.099 0.000 0.883 161 T HN 0.458 nan 8.240 nan 0.000 0.493 162 E N -0.537 119.563 120.200 -0.166 0.000 3.628 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.309 162 E C -0.704 175.756 176.600 -0.233 0.000 0.839 162 E CA 0.227 56.499 56.400 -0.214 0.000 1.123 162 E CB -1.888 27.662 29.700 -0.250 0.000 1.568 162 E HN 0.709 nan 8.360 nan 0.000 0.440 163 L N 0.683 121.796 121.223 -0.184 0.000 2.352 163 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 163 L C 0.304 177.092 176.870 -0.136 0.000 1.034 163 L CA -0.942 53.840 54.840 -0.096 0.000 0.806 163 L CB 0.710 42.715 42.059 -0.089 0.000 1.244 163 L HN -0.020 nan 8.230 nan 0.000 0.447 164 Y N 0.215 120.585 120.300 0.116 0.000 2.488 164 Y HA 0.674 5.224 4.550 -0.000 0.000 0.325 164 Y C 0.208 176.227 175.900 0.199 0.000 1.204 164 Y CA -0.595 57.612 58.100 0.178 0.000 1.229 164 Y CB 1.840 40.478 38.460 0.297 0.000 1.274 164 Y HN 0.541 nan 8.280 nan 0.000 0.493 165 A N 1.376 124.400 122.820 0.339 0.000 2.429 165 A HA 0.696 5.016 4.320 -0.000 0.000 0.289 165 A C -1.807 175.861 177.584 0.139 0.000 1.043 165 A CA -0.591 51.578 52.037 0.219 0.000 0.722 165 A CB 0.452 19.523 19.000 0.120 0.000 1.243 165 A HN 0.443 nan 8.150 nan 0.000 0.415 166 V N 0.826 120.779 119.914 0.066 0.000 2.667 166 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 166 V C 0.353 176.441 176.094 -0.011 0.000 1.048 166 V CA -0.624 61.662 62.300 -0.023 0.000 0.928 166 V CB 1.827 33.560 31.823 -0.151 0.000 1.004 166 V HN 0.982 nan 8.190 nan 0.000 0.444 167 S N 1.711 117.410 115.700 -0.003 0.000 2.626 167 S HA 0.613 5.083 4.470 -0.000 0.000 0.275 167 S C -1.003 173.628 174.600 0.051 0.000 1.175 167 S CA -0.297 57.919 58.200 0.027 0.000 0.982 167 S CB 1.510 64.737 63.200 0.045 0.000 1.093 167 S HN 1.059 nan 8.310 nan 0.000 0.472 168 S N 3.657 119.418 115.700 0.102 0.000 2.548 168 S HA 0.710 5.180 4.470 -0.000 0.000 0.286 168 S C -1.471 173.308 174.600 0.297 0.000 1.098 168 S CA -0.735 57.586 58.200 0.202 0.000 0.930 168 S CB 0.969 64.332 63.200 0.271 0.000 1.070 168 S HN 0.707 nan 8.310 nan 0.000 0.480 169 K N 2.008 122.490 120.400 0.138 0.000 2.156 169 K HA 0.773 5.093 4.320 -0.000 0.000 0.254 169 K C -1.344 175.056 176.600 -0.334 0.000 0.950 169 K CA -0.850 55.398 56.287 -0.065 0.000 0.849 169 K CB 1.824 34.273 32.500 -0.085 0.000 1.100 169 K HN 0.443 nan 8.250 nan 0.000 0.434 170 L N 1.095 121.923 121.223 -0.659 0.000 2.482 170 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 170 L C -1.901 174.558 176.870 -0.686 0.000 0.957 170 L CA -0.374 53.912 54.840 -0.923 0.000 0.836 170 L CB 2.216 43.134 42.059 -1.900 0.000 1.324 170 L HN 0.542 nan 8.230 nan 0.000 0.406 171 D N 3.071 123.170 120.400 -0.501 0.000 2.269 171 D HA 0.753 5.393 4.640 -0.000 0.000 0.244 171 D C -1.129 175.023 176.300 -0.246 0.000 0.992 171 D CA 0.444 54.223 54.000 -0.368 0.000 0.894 171 D CB 1.785 42.398 40.800 -0.313 0.000 1.248 171 D HN 0.365 nan 8.370 nan 0.000 0.468 172 F N -1.351 118.314 119.950 -0.475 0.000 2.668 172 F HA 0.410 4.937 4.527 -0.000 0.000 0.309 172 F C -0.870 174.763 175.800 -0.277 0.000 1.117 172 F CA -1.236 56.529 58.000 -0.392 0.000 0.951 172 F CB 0.993 39.700 39.000 -0.488 0.000 1.323 172 F HN 0.027 nan 8.300 nan 0.000 0.451 173 N N 2.583 121.220 118.700 -0.104 0.000 2.430 173 N HA 0.210 4.950 4.740 -0.000 0.000 0.265 173 N C 0.441 175.929 175.510 -0.036 0.000 1.100 173 N CA -0.187 52.801 53.050 -0.103 0.000 0.961 173 N CB 1.298 39.818 38.487 0.055 0.000 1.075 173 N HN 0.923 nan 8.380 nan 0.000 0.478 174 M N 1.519 120.961 119.600 -0.264 0.000 2.549 174 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 174 M C 1.944 178.453 176.300 0.348 0.000 1.076 174 M CA 0.927 56.157 55.300 -0.117 0.000 1.090 174 M CB -0.228 32.286 32.600 -0.144 0.000 1.418 174 M HN 0.625 nan 8.290 nan 0.000 0.486 175 T N -2.043 112.630 114.554 0.199 0.000 2.759 175 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 175 T C 1.112 175.929 174.700 0.196 0.000 1.042 175 T CA 1.411 63.622 62.100 0.184 0.000 1.140 175 T CB -0.932 67.999 68.868 0.105 0.000 0.864 175 T HN 0.490 nan 8.240 nan 0.000 0.455 176 T N 0.106 114.770 114.554 0.183 0.000 2.936 176 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 176 T C -0.163 174.544 174.700 0.011 0.000 1.003 176 T CA -1.145 60.970 62.100 0.026 0.000 1.005 176 T CB 0.926 69.725 68.868 -0.116 0.000 1.097 176 T HN 0.129 nan 8.240 nan 0.000 0.532 177 N N 1.334 119.972 118.700 -0.103 0.000 2.525 177 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 177 N C -0.607 174.742 175.510 -0.270 0.000 1.194 177 N CA -0.045 52.976 53.050 -0.048 0.000 0.964 177 N CB 0.340 38.781 38.487 -0.078 0.000 1.126 177 N HN 0.609 nan 8.380 nan 0.000 0.452 178 H N -0.603 118.585 119.070 0.198 0.000 2.980 178 H HA 0.326 4.882 4.556 -0.000 0.000 0.367 178 H C -0.844 174.332 175.328 -0.253 0.000 1.206 178 H CA -0.505 55.459 56.048 -0.139 0.000 1.126 178 H CB 1.924 31.537 29.762 -0.249 0.000 1.838 178 H HN 0.383 nan 8.280 nan 0.000 0.552 179 S N 2.607 118.075 115.700 -0.387 0.000 2.381 179 S HA 0.396 4.866 4.470 -0.000 0.000 0.193 179 S C -1.439 172.995 174.600 -0.277 0.000 1.287 179 S CA -0.596 57.467 58.200 -0.228 0.000 1.199 179 S CB -0.728 62.408 63.200 -0.107 0.000 1.214 179 S HN 0.335 nan 8.310 nan 0.000 0.444 180 F N 2.837 122.875 119.950 0.147 0.000 2.399 180 F HA 0.632 5.159 4.527 -0.000 0.000 0.328 180 F C 0.444 176.351 175.800 0.180 0.000 1.084 180 F CA -0.932 57.164 58.000 0.159 0.000 1.053 180 F CB 1.180 40.284 39.000 0.174 0.000 1.209 180 F HN 0.332 nan 8.300 nan 0.000 0.502 181 M N 3.051 122.857 119.600 0.344 0.000 2.393 181 M HA 0.479 4.959 4.480 -0.000 0.000 0.316 181 M C -1.684 174.657 176.300 0.069 0.000 1.087 181 M CA -0.561 54.845 55.300 0.176 0.000 0.937 181 M CB 1.532 34.188 32.600 0.094 0.000 1.668 181 M HN 0.818 nan 8.290 nan 0.000 0.438 182 c N 6.790 125.330 118.600 -0.101 0.000 2.239 182 c HA 0.646 5.216 4.570 -0.000 0.000 0.325 182 c C -0.802 173.122 174.090 -0.277 0.000 1.231 182 c CA -0.687 55.373 56.329 -0.448 0.000 1.652 182 c CB -0.206 41.928 42.510 -0.627 0.000 2.284 182 c HN 0.838 nan 8.230 nan 0.000 0.499 183 L N 7.671 128.739 121.223 -0.258 0.000 2.309 183 L HA 0.710 5.050 4.340 -0.000 0.000 0.282 183 L C -0.463 176.294 176.870 -0.188 0.000 1.036 183 L CA -0.212 54.533 54.840 -0.157 0.000 0.806 183 L CB 1.248 43.251 42.059 -0.094 0.000 1.220 183 L HN 0.643 nan 8.230 nan 0.000 0.429 184 I N 5.012 125.499 120.570 -0.138 0.000 2.448 184 I HA 0.345 4.514 4.170 -0.000 0.000 0.281 184 I C -0.464 175.621 176.117 -0.053 0.000 1.027 184 I CA -0.676 60.534 61.300 -0.150 0.000 1.111 184 I CB 1.181 39.041 38.000 -0.232 0.000 1.236 184 I HN 0.493 nan 8.210 nan 0.000 0.452 185 K N 6.341 126.711 120.400 -0.050 0.000 2.183 185 K HA 0.537 4.856 4.320 -0.000 0.000 0.274 185 K C -1.323 175.300 176.600 0.038 0.000 1.009 185 K CA -0.607 55.649 56.287 -0.051 0.000 0.888 185 K CB 1.387 33.838 32.500 -0.082 0.000 1.078 185 K HN 0.516 nan 8.250 nan 0.000 0.459 186 Y N -0.341 119.914 120.300 -0.074 0.000 2.307 186 Y HA 0.504 5.054 4.550 -0.000 0.000 0.323 186 Y C 0.186 176.037 175.900 -0.082 0.000 1.100 186 Y CA -0.734 57.334 58.100 -0.054 0.000 1.140 186 Y CB 0.894 39.399 38.460 0.074 0.000 1.159 186 Y HN 0.817 nan 8.280 nan 0.000 0.436 187 G N 2.471 111.156 108.800 -0.192 0.000 2.547 187 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.271 187 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.271 187 G C 0.049 174.638 174.900 -0.518 0.000 1.209 187 G CA 0.391 45.266 45.100 -0.374 0.000 0.959 187 G HN 0.920 nan 8.290 nan 0.000 0.563 188 H N 0.550 119.518 119.070 -0.170 0.000 2.519 188 H HA 0.430 4.986 4.556 -0.000 0.000 0.289 188 H C 1.501 176.705 175.328 -0.208 0.000 1.040 188 H CA 0.474 56.427 56.048 -0.159 0.000 1.165 188 H CB -0.182 29.520 29.762 -0.101 0.000 1.462 188 H HN 0.268 nan 8.280 nan 0.000 0.555 189 L N 0.711 121.745 121.223 -0.315 0.000 2.687 189 L HA 0.549 4.889 4.340 -0.000 0.000 0.252 189 L C 0.100 176.728 176.870 -0.402 0.000 1.115 189 L CA -1.045 53.562 54.840 -0.389 0.000 0.893 189 L CB 0.898 42.580 42.059 -0.628 0.000 1.670 189 L HN 0.139 nan 8.230 nan 0.000 0.531 190 R N -1.068 119.260 120.500 -0.286 0.000 3.513 190 R HA 0.602 4.942 4.340 -0.000 0.000 0.243 190 R C -2.079 174.245 176.300 0.040 0.000 1.033 190 R CA -0.670 55.365 56.100 -0.109 0.000 1.083 190 R CB 0.834 31.083 30.300 -0.084 0.000 1.246 190 R HN 0.255 nan 8.270 nan 0.000 0.526 191 V N 1.899 121.881 119.914 0.113 0.000 3.001 191 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 191 V C -1.338 174.774 176.094 0.030 0.000 1.099 191 V CA -0.213 62.156 62.300 0.115 0.000 0.989 191 V CB 2.374 34.324 31.823 0.210 0.000 1.040 191 V HN 1.110 nan 8.190 nan 0.000 0.434 192 N N 2.838 121.551 118.700 0.022 0.000 3.179 192 N HA 0.647 5.387 4.740 -0.000 0.000 0.250 192 N C -1.415 174.100 175.510 0.009 0.000 1.507 192 N CA -0.710 52.332 53.050 -0.014 0.000 0.883 192 N CB 1.780 40.255 38.487 -0.021 0.000 1.435 192 N HN 0.583 nan 8.380 nan 0.000 0.532 193 Q N -1.079 118.724 119.800 0.004 0.000 2.575 193 Q HA 0.677 5.017 4.340 -0.000 0.000 0.290 193 Q C -1.722 174.326 176.000 0.080 0.000 0.963 193 Q CA -0.497 55.335 55.803 0.047 0.000 0.783 193 Q CB 1.875 30.648 28.738 0.057 0.000 1.467 193 Q HN 0.950 nan 8.270 nan 0.000 0.402 194 T N -1.473 113.157 114.554 0.125 0.000 2.907 194 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 194 T C -1.293 173.581 174.700 0.290 0.000 1.066 194 T CA -0.616 61.595 62.100 0.184 0.000 1.012 194 T CB 1.172 70.111 68.868 0.118 0.000 1.184 194 T HN 0.452 nan 8.240 nan 0.000 0.522 195 F N 1.254 121.314 119.950 0.183 0.000 2.585 195 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 195 F C -1.277 174.641 175.800 0.197 0.000 1.165 195 F CA -0.850 57.276 58.000 0.211 0.000 0.949 195 F CB 1.693 40.853 39.000 0.266 0.000 1.218 195 F HN 0.567 nan 8.300 nan 0.000 0.453 196 N N 5.569 124.011 118.700 -0.431 0.000 2.408 196 N HA 0.162 4.902 4.740 -0.000 0.000 0.280 196 N C -1.634 173.730 175.510 -0.243 0.000 1.002 196 N CA -0.304 52.607 53.050 -0.232 0.000 0.907 196 N CB 2.034 40.412 38.487 -0.183 0.000 1.161 196 N HN 0.721 nan 8.380 nan 0.000 0.488 197 W N 4.077 125.323 121.300 -0.090 0.000 2.362 197 W HA 0.328 4.988 4.660 -0.000 0.000 0.316 197 W C -1.382 175.181 176.519 0.073 0.000 1.024 197 W CA -0.469 56.946 57.345 0.115 0.000 1.270 197 W CB 0.783 30.539 29.460 0.493 0.000 1.273 197 W HN 0.329 nan 8.180 nan 0.000 0.424 198 N N 4.271 122.556 118.700 -0.691 0.000 2.444 198 N HA 0.036 4.776 4.740 -0.000 0.000 0.262 198 N C 0.926 175.977 175.510 -0.764 0.000 0.974 198 N CA 0.048 52.776 53.050 -0.537 0.000 0.933 198 N CB 2.121 40.398 38.487 -0.350 0.000 1.137 198 N HN 0.425 nan 8.380 nan 0.000 0.498 199 T N 1.778 116.097 114.554 -0.391 0.000 2.458 199 T HA -0.039 4.311 4.350 -0.000 0.000 0.220 199 T C 0.699 175.308 174.700 -0.151 0.000 1.428 199 T CA 1.439 63.452 62.100 -0.145 0.000 1.487 199 T CB -0.004 68.879 68.868 0.025 0.000 0.919 199 T HN 0.568 nan 8.240 nan 0.000 0.379 200 A N 0.000 122.776 122.820 -0.073 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 200 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486