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 3ea6_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIGIDNLRNF YTKKDFVDLK DVKDNDTPIA NQLQFSNESY DLISESKDFN DATA SEQUENCE KFSNFKGKKL DVFGISYNGQ CNTKYIYGGV TATNEYLDKS RNIPINIWIN DATA SEQUENCE GNHKTISTNK VSTNKKFVTA QEIDVKLRKY LQEEYNIYGH NGTKKGEEYG DATA SEQUENCE HKSKFYSGFN IGKVTFHLNN NDTFSYDLFY TGDDGLPKSF LKIYEDNKTV DATA SEQUENCE ESEKFHLDVD ISYKE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.283 176.300 -0.029 0.000 2.045 3 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 3 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 4 I N 2.667 123.236 120.570 -0.001 0.000 2.567 4 I HA 0.011 4.238 4.170 0.096 0.000 0.257 4 I C 1.883 178.031 176.117 0.053 0.000 1.184 4 I CA 1.615 62.932 61.300 0.028 0.000 1.451 4 I CB 0.173 38.197 38.000 0.039 0.000 1.089 4 I HN 0.570 nan 8.210 nan 0.000 0.441 5 G N 0.926 109.744 108.800 0.029 0.000 2.448 5 G HA2 -0.217 3.801 3.960 0.096 0.000 0.219 5 G HA3 -0.217 3.801 3.960 0.096 0.000 0.219 5 G C 1.544 176.443 174.900 -0.002 0.000 1.127 5 G CA 0.671 45.789 45.100 0.030 0.000 0.766 5 G HN 0.431 nan 8.290 nan 0.000 0.552 6 I N 0.890 121.419 120.570 -0.069 0.000 2.113 6 I HA -0.149 4.079 4.170 0.096 0.000 0.238 6 I C 2.313 178.469 176.117 0.066 0.000 1.070 6 I CA 1.406 62.619 61.300 -0.144 0.000 1.332 6 I CB -0.183 37.592 38.000 -0.374 0.000 1.044 6 I HN 0.010 nan 8.210 nan 0.000 0.402 7 D N 0.566 121.006 120.400 0.066 0.000 2.144 7 D HA -0.134 4.564 4.640 0.096 0.000 0.200 7 D C 1.949 178.365 176.300 0.193 0.000 0.978 7 D CA 0.963 55.036 54.000 0.122 0.000 0.833 7 D CB -0.375 40.478 40.800 0.089 0.000 0.961 7 D HN 0.248 nan 8.370 nan 0.000 0.470 8 N N 0.204 119.045 118.700 0.236 0.000 2.216 8 N HA -0.034 4.763 4.740 0.096 0.000 0.183 8 N C 2.032 177.801 175.510 0.432 0.000 1.017 8 N CA 0.286 53.614 53.050 0.463 0.000 0.861 8 N CB -0.264 38.528 38.487 0.508 0.000 0.986 8 N HN 0.234 nan 8.380 nan 0.000 0.428 9 L N 0.745 121.997 121.223 0.047 0.000 2.017 9 L HA -0.131 4.267 4.340 0.096 0.000 0.208 9 L C 2.652 179.527 176.870 0.007 0.000 1.073 9 L CA 1.109 55.853 54.840 -0.161 0.000 0.745 9 L CB -0.319 41.376 42.059 -0.607 0.000 0.894 9 L HN 0.173 nan 8.230 nan 0.000 0.432 10 R N 0.323 120.847 120.500 0.041 0.000 2.083 10 R HA -0.235 4.162 4.340 0.096 0.000 0.237 10 R C 2.189 178.639 176.300 0.250 0.000 1.137 10 R CA 2.233 58.464 56.100 0.218 0.000 0.951 10 R CB -0.235 30.237 30.300 0.286 0.000 0.851 10 R HN 0.314 nan 8.270 nan 0.000 0.434 11 N N -0.132 118.692 118.700 0.206 0.000 2.080 11 N HA -0.147 4.651 4.740 0.096 0.000 0.189 11 N C 1.562 177.086 175.510 0.022 0.000 1.036 11 N CA 1.735 54.823 53.050 0.065 0.000 0.846 11 N CB -0.368 38.094 38.487 -0.041 0.000 1.015 11 N HN 0.150 nan 8.380 nan 0.000 0.423 12 F N -0.861 119.223 119.950 0.224 0.000 2.234 12 F HA 0.004 4.586 4.527 0.091 0.000 0.299 12 F C 1.601 177.529 175.800 0.213 0.000 1.087 12 F CA 0.894 59.020 58.000 0.211 0.000 1.340 12 F CB -0.377 38.793 39.000 0.283 0.000 1.031 12 F HN 0.118 nan 8.300 nan 0.000 0.500 13 Y N -0.922 119.661 120.300 0.471 0.000 2.420 13 Y HA -0.074 4.524 4.550 0.080 0.000 0.292 13 Y C 2.408 178.566 175.900 0.430 0.000 1.119 13 Y CA 1.397 59.810 58.100 0.522 0.000 1.229 13 Y CB -0.131 38.614 38.460 0.474 0.000 1.026 13 Y HN 0.077 nan 8.280 nan 0.000 0.554 14 T N -4.980 109.803 114.554 0.382 0.000 2.986 14 T HA 0.208 4.616 4.350 0.096 0.000 0.264 14 T C 1.308 176.050 174.700 0.070 0.000 0.964 14 T CA -0.148 62.102 62.100 0.249 0.000 0.895 14 T CB 0.392 69.448 68.868 0.314 0.000 1.163 14 T HN -0.140 nan 8.240 nan 0.000 0.517 15 K N 1.051 121.456 120.400 0.009 0.000 2.353 15 K HA 0.361 4.739 4.320 0.096 0.000 0.206 15 K C 0.687 177.197 176.600 -0.150 0.000 1.191 15 K CA 0.058 56.310 56.287 -0.058 0.000 0.897 15 K CB -0.039 32.449 32.500 -0.020 0.000 1.283 15 K HN 0.317 nan 8.250 nan 0.000 0.477 16 K N 2.900 123.188 120.400 -0.186 0.000 2.448 16 K HA -0.032 4.346 4.320 0.096 0.000 0.278 16 K C -0.747 175.699 176.600 -0.256 0.000 1.009 16 K CA 0.111 56.264 56.287 -0.223 0.000 0.995 16 K CB 0.397 32.707 32.500 -0.317 0.000 0.917 16 K HN -0.048 nan 8.250 nan 0.000 0.481 17 D N 3.835 124.113 120.400 -0.202 0.000 2.458 17 D HA -0.016 4.682 4.640 0.096 0.000 0.243 17 D C -0.039 176.178 176.300 -0.139 0.000 1.146 17 D CA 0.411 54.283 54.000 -0.214 0.000 0.877 17 D CB 0.189 40.923 40.800 -0.110 0.000 1.176 17 D HN 0.290 nan 8.370 nan 0.000 0.461 18 F N 0.682 120.586 119.950 -0.076 0.000 2.506 18 F HA 0.043 4.650 4.527 0.134 0.000 0.351 18 F C 1.132 176.751 175.800 -0.302 0.000 1.136 18 F CA -0.970 56.910 58.000 -0.200 0.000 1.298 18 F CB 0.503 39.318 39.000 -0.309 0.000 1.145 18 F HN -0.039 nan 8.300 nan 0.000 0.593 19 V N 1.920 121.767 119.914 -0.112 0.000 2.599 19 V HA -0.038 4.140 4.120 0.096 0.000 0.300 19 V C -0.219 175.575 176.094 -0.499 0.000 1.034 19 V CA 0.570 62.746 62.300 -0.207 0.000 1.115 19 V CB 0.788 32.530 31.823 -0.134 0.000 0.934 19 V HN 0.640 nan 8.190 nan 0.000 0.485 20 D N 4.681 124.912 120.400 -0.281 0.000 2.337 20 D HA 0.352 5.050 4.640 0.096 0.000 0.238 20 D C -1.032 175.232 176.300 -0.061 0.000 1.331 20 D CA -0.292 53.589 54.000 -0.198 0.000 0.967 20 D CB 0.600 41.342 40.800 -0.097 0.000 1.382 20 D HN 0.372 nan 8.370 nan 0.000 0.549 21 L N 2.631 123.811 121.223 -0.071 0.000 2.329 21 L HA 0.591 4.988 4.340 0.096 0.000 0.279 21 L C 0.176 177.010 176.870 -0.059 0.000 1.014 21 L CA -0.883 53.900 54.840 -0.095 0.000 0.814 21 L CB 1.833 43.770 42.059 -0.204 0.000 1.257 21 L HN -0.034 nan 8.230 nan 0.000 0.424 22 K N 1.773 122.152 120.400 -0.036 0.000 2.345 22 K HA 0.243 4.620 4.320 0.096 0.000 0.255 22 K C -0.699 175.899 176.600 -0.003 0.000 0.934 22 K CA -0.739 55.549 56.287 0.002 0.000 0.801 22 K CB 1.843 34.353 32.500 0.015 0.000 1.137 22 K HN 0.600 nan 8.250 nan 0.000 0.424 23 D N 0.611 121.021 120.400 0.017 0.000 2.699 23 D HA -0.160 4.538 4.640 0.096 0.000 0.239 23 D C -0.685 175.615 176.300 0.000 0.000 1.136 23 D CA 0.760 54.771 54.000 0.019 0.000 0.668 23 D CB -0.804 40.020 40.800 0.039 0.000 1.060 23 D HN 0.279 nan 8.370 nan 0.000 0.429 24 V N -1.871 118.031 119.914 -0.020 0.000 2.547 24 V HA 0.580 4.758 4.120 0.096 0.000 0.299 24 V C 0.442 176.612 176.094 0.126 0.000 1.040 24 V CA -0.973 61.341 62.300 0.024 0.000 0.913 24 V CB 2.028 33.829 31.823 -0.036 0.000 0.992 24 V HN 0.212 nan 8.190 nan 0.000 0.449 25 K N 2.476 122.958 120.400 0.136 0.000 2.227 25 K HA 0.293 4.671 4.320 0.096 0.000 0.280 25 K C -0.262 176.399 176.600 0.101 0.000 1.041 25 K CA -0.384 55.965 56.287 0.103 0.000 0.905 25 K CB 0.899 33.414 32.500 0.026 0.000 1.068 25 K HN 1.044 nan 8.250 nan 0.000 0.470 26 D N 2.504 122.905 120.400 0.001 0.000 2.399 26 D HA -0.005 4.692 4.640 0.096 0.000 0.241 26 D C 0.542 176.687 176.300 -0.258 0.000 1.133 26 D CA -0.088 53.686 54.000 -0.377 0.000 0.890 26 D CB 0.812 41.386 40.800 -0.377 0.000 1.201 26 D HN 0.437 nan 8.370 nan 0.000 0.432 27 N N 2.035 120.539 118.700 -0.327 0.000 2.515 27 N HA -0.039 4.758 4.740 0.096 0.000 0.185 27 N C -0.283 175.132 175.510 -0.158 0.000 1.109 27 N CA 0.393 53.322 53.050 -0.202 0.000 0.903 27 N CB -0.266 38.100 38.487 -0.201 0.000 0.969 27 N HN 0.587 nan 8.380 nan 0.000 0.450 28 D N 0.273 120.571 120.400 -0.170 0.000 2.716 28 D HA -0.144 4.553 4.640 0.096 0.000 0.239 28 D C -0.315 175.924 176.300 -0.102 0.000 1.125 28 D CA 0.798 54.728 54.000 -0.116 0.000 0.681 28 D CB -1.306 39.447 40.800 -0.078 0.000 1.070 28 D HN 0.410 nan 8.370 nan 0.000 0.432 29 T N -2.926 111.555 114.554 -0.122 0.000 2.788 29 T HA 0.554 4.962 4.350 0.096 0.000 0.287 29 T C -1.318 173.335 174.700 -0.079 0.000 1.007 29 T CA -0.787 61.255 62.100 -0.096 0.000 1.005 29 T CB 1.411 70.216 68.868 -0.106 0.000 1.012 29 T HN -0.132 nan 8.240 nan 0.000 0.530 30 P HA 0.276 nan 4.420 nan 0.000 0.245 30 P C -0.007 177.255 177.300 -0.065 0.000 1.212 30 P CA 0.148 63.215 63.100 -0.054 0.000 0.774 30 P CB -0.205 31.471 31.700 -0.041 0.000 0.999 31 I N -0.025 120.500 120.570 -0.075 0.000 2.452 31 I HA 0.095 4.322 4.170 0.096 0.000 0.287 31 I C 1.592 177.634 176.117 -0.124 0.000 1.079 31 I CA -0.366 60.883 61.300 -0.085 0.000 1.387 31 I CB 1.066 39.026 38.000 -0.065 0.000 1.404 31 I HN -0.072 nan 8.210 nan 0.000 0.522 32 A N 6.139 128.833 122.820 -0.209 0.000 1.968 32 A HA -0.137 4.241 4.320 0.096 0.000 0.217 32 A C 1.758 179.019 177.584 -0.539 0.000 1.169 32 A CA 1.374 53.193 52.037 -0.362 0.000 0.638 32 A CB -0.356 18.346 19.000 -0.498 0.000 0.812 32 A HN 0.869 nan 8.150 nan 0.000 0.446 33 N N -0.583 117.821 118.700 -0.493 0.000 2.230 33 N HA 0.049 4.847 4.740 0.096 0.000 0.202 33 N C -0.191 175.423 175.510 0.174 0.000 1.119 33 N CA 0.014 52.860 53.050 -0.341 0.000 0.851 33 N CB 0.201 38.547 38.487 -0.234 0.000 0.990 33 N HN 0.571 nan 8.380 nan 0.000 0.497 34 Q N 0.558 120.480 119.800 0.203 0.000 2.359 34 Q HA 0.517 4.915 4.340 0.096 0.000 0.274 34 Q C -1.048 174.927 176.000 -0.043 0.000 1.074 34 Q CA -0.654 55.275 55.803 0.210 0.000 0.810 34 Q CB 2.944 31.720 28.738 0.064 0.000 1.342 34 Q HN 0.094 nan 8.270 nan 0.000 0.427 35 L N 1.156 122.227 121.223 -0.254 0.000 2.332 35 L HA 0.601 4.998 4.340 0.096 0.000 0.269 35 L C -0.440 176.146 176.870 -0.472 0.000 1.016 35 L CA -0.697 53.839 54.840 -0.507 0.000 0.809 35 L CB 1.743 43.378 42.059 -0.706 0.000 1.280 35 L HN 0.536 nan 8.230 nan 0.000 0.447 36 Q N 1.230 120.563 119.800 -0.778 0.000 2.284 36 Q HA 0.490 4.887 4.340 0.096 0.000 0.269 36 Q C -2.101 173.371 176.000 -0.880 0.000 1.026 36 Q CA -0.517 54.925 55.803 -0.600 0.000 0.831 36 Q CB 2.208 30.745 28.738 -0.336 0.000 1.322 36 Q HN 0.443 nan 8.270 nan 0.000 0.419 37 F N 1.466 121.353 119.950 -0.104 0.000 2.507 37 F HA 0.411 4.994 4.527 0.094 0.000 0.328 37 F C 0.063 175.791 175.800 -0.120 0.000 1.136 37 F CA -0.634 57.305 58.000 -0.101 0.000 0.930 37 F CB 2.196 41.144 39.000 -0.088 0.000 1.166 37 F HN 0.412 nan 8.300 nan 0.000 0.436 38 S N 2.066 117.766 115.700 -0.001 0.000 2.565 38 S HA 0.843 5.371 4.470 0.096 0.000 0.290 38 S C -0.645 173.881 174.600 -0.123 0.000 1.150 38 S CA -0.667 57.484 58.200 -0.081 0.000 1.058 38 S CB 1.947 65.098 63.200 -0.081 0.000 1.032 38 S HN 0.717 nan 8.310 nan 0.000 0.510 39 N N 0.157 118.721 118.700 -0.227 0.000 3.102 39 N HA 0.356 5.154 4.740 0.096 0.000 0.299 39 N C -0.026 175.365 175.510 -0.198 0.000 1.482 39 N CA -1.085 51.823 53.050 -0.237 0.000 0.785 39 N CB 0.284 38.557 38.487 -0.357 0.000 1.680 39 N HN 0.552 nan 8.380 nan 0.000 0.594 40 E N -1.028 119.082 120.200 -0.150 0.000 2.338 40 E HA -0.089 4.319 4.350 0.096 0.000 0.197 40 E C 0.433 176.989 176.600 -0.074 0.000 1.007 40 E CA 1.393 57.739 56.400 -0.091 0.000 0.849 40 E CB -0.036 29.627 29.700 -0.061 0.000 0.774 40 E HN 0.661 nan 8.360 nan 0.000 0.506 41 S N -0.918 114.719 115.700 -0.105 0.000 2.564 41 S HA 0.070 4.598 4.470 0.096 0.000 0.231 41 S C 0.228 174.875 174.600 0.079 0.000 1.067 41 S CA -0.370 57.837 58.200 0.010 0.000 0.908 41 S CB 0.090 63.353 63.200 0.104 0.000 0.809 41 S HN 0.332 nan 8.310 nan 0.000 0.491 42 Y N -0.254 120.030 120.300 -0.026 0.000 2.670 42 Y HA 0.794 5.400 4.550 0.092 0.000 0.334 42 Y C -2.155 173.718 175.900 -0.045 0.000 1.185 42 Y CA -1.561 56.517 58.100 -0.038 0.000 1.053 42 Y CB 0.367 38.803 38.460 -0.041 0.000 1.298 42 Y HN -0.225 nan 8.280 nan 0.000 0.459 43 D N 1.826 122.307 120.400 0.134 0.000 2.192 43 D HA 0.376 5.073 4.640 0.096 0.000 0.246 43 D C -1.376 175.011 176.300 0.144 0.000 1.042 43 D CA -0.275 53.752 54.000 0.046 0.000 0.847 43 D CB 2.621 43.396 40.800 -0.041 0.000 1.186 43 D HN 0.625 nan 8.370 nan 0.000 0.461 44 L N 2.883 124.187 121.223 0.136 0.000 2.272 44 L HA 0.454 4.852 4.340 0.096 0.000 0.289 44 L C -0.915 175.956 176.870 0.003 0.000 1.032 44 L CA -0.279 54.624 54.840 0.105 0.000 0.810 44 L CB 0.671 42.866 42.059 0.227 0.000 1.205 44 L HN 0.304 nan 8.230 nan 0.000 0.422 45 I N 4.073 124.521 120.570 -0.203 0.000 2.339 45 I HA 0.301 4.529 4.170 0.096 0.000 0.290 45 I C 0.003 176.087 176.117 -0.054 0.000 0.994 45 I CA -0.365 60.803 61.300 -0.221 0.000 1.191 45 I CB 1.726 39.421 38.000 -0.509 0.000 1.343 45 I HN 0.630 nan 8.210 nan 0.000 0.458 46 S N 6.297 122.062 115.700 0.109 0.000 2.442 46 S HA 0.375 4.903 4.470 0.096 0.000 0.297 46 S C -0.447 174.389 174.600 0.394 0.000 1.131 46 S CA -0.585 57.776 58.200 0.269 0.000 1.092 46 S CB 0.635 64.075 63.200 0.400 0.000 0.998 46 S HN 0.547 nan 8.310 nan 0.000 0.478 47 E N 2.322 122.735 120.200 0.355 0.000 2.179 47 E HA 0.559 4.966 4.350 0.096 0.000 0.275 47 E C -0.975 175.803 176.600 0.296 0.000 0.945 47 E CA -0.615 55.993 56.400 0.346 0.000 0.792 47 E CB 1.934 31.768 29.700 0.223 0.000 1.125 47 E HN 0.465 nan 8.360 nan 0.000 0.397 48 S N 1.232 116.949 115.700 0.027 0.000 2.579 48 S HA 0.238 4.766 4.470 0.096 0.000 0.272 48 S C -0.028 174.546 174.600 -0.044 0.000 1.141 48 S CA -0.720 57.355 58.200 -0.209 0.000 0.843 48 S CB 1.064 63.701 63.200 -0.938 0.000 1.122 48 S HN 0.388 nan 8.310 nan 0.000 0.468 49 K N 1.034 121.411 120.400 -0.039 0.000 2.426 49 K HA 0.114 4.491 4.320 0.096 0.000 0.193 49 K C -0.170 176.328 176.600 -0.171 0.000 1.028 49 K CA 0.152 56.396 56.287 -0.072 0.000 1.047 49 K CB -0.143 32.283 32.500 -0.124 0.000 0.821 49 K HN 0.510 nan 8.250 nan 0.000 0.513 50 D N 0.831 121.128 120.400 -0.172 0.000 2.558 50 D HA 0.019 4.717 4.640 0.096 0.000 0.221 50 D C 0.594 176.880 176.300 -0.022 0.000 1.143 50 D CA -0.335 53.574 54.000 -0.152 0.000 1.010 50 D CB -0.080 40.615 40.800 -0.176 0.000 1.068 50 D HN -0.172 nan 8.370 nan 0.000 0.511 51 F N 1.447 121.300 119.950 -0.162 0.000 2.234 51 F HA -0.084 4.495 4.527 0.088 0.000 0.299 51 F C 2.167 177.951 175.800 -0.027 0.000 1.087 51 F CA 0.503 58.461 58.000 -0.069 0.000 1.340 51 F CB -1.121 37.859 39.000 -0.033 0.000 1.031 51 F HN 0.354 nan 8.300 nan 0.000 0.500 52 N N 0.812 119.584 118.700 0.120 0.000 2.084 52 N HA -0.209 4.589 4.740 0.096 0.000 0.190 52 N C 1.926 177.420 175.510 -0.027 0.000 1.030 52 N CA 1.466 54.537 53.050 0.035 0.000 0.849 52 N CB -0.182 38.296 38.487 -0.015 0.000 1.012 52 N HN 0.232 nan 8.380 nan 0.000 0.423 53 K N -0.917 119.429 120.400 -0.090 0.000 2.032 53 K HA -0.148 4.230 4.320 0.096 0.000 0.209 53 K C 1.601 178.066 176.600 -0.226 0.000 1.048 53 K CA 1.277 57.390 56.287 -0.290 0.000 0.927 53 K CB -0.294 32.020 32.500 -0.310 0.000 0.712 53 K HN 0.098 nan 8.250 nan 0.000 0.441 54 F N 1.663 121.495 119.950 -0.196 0.000 2.126 54 F HA -0.195 4.380 4.527 0.081 0.000 0.299 54 F C 2.841 178.624 175.800 -0.029 0.000 1.096 54 F CA 1.415 59.379 58.000 -0.059 0.000 1.255 54 F CB -1.194 37.810 39.000 0.008 0.000 0.997 54 F HN 0.252 nan 8.300 nan 0.000 0.479 55 S N 0.354 116.132 115.700 0.131 0.000 2.370 55 S HA -0.214 4.314 4.470 0.096 0.000 0.226 55 S C 1.859 176.491 174.600 0.054 0.000 1.033 55 S CA 1.497 59.736 58.200 0.066 0.000 1.011 55 S CB -0.719 62.513 63.200 0.054 0.000 0.852 55 S HN 0.337 nan 8.310 nan 0.000 0.457 56 N N 1.169 119.882 118.700 0.022 0.000 2.309 56 N HA 0.079 4.877 4.740 0.096 0.000 0.182 56 N C 1.284 176.934 175.510 0.234 0.000 1.018 56 N CA 1.156 54.243 53.050 0.062 0.000 0.876 56 N CB -0.583 37.895 38.487 -0.015 0.000 0.972 56 N HN 0.642 nan 8.380 nan 0.000 0.434 57 F N 0.615 120.583 119.950 0.030 0.000 2.743 57 F HA 0.110 4.681 4.527 0.073 0.000 0.297 57 F C 0.782 176.548 175.800 -0.057 0.000 1.131 57 F CA -0.417 57.580 58.000 -0.006 0.000 1.426 57 F CB 0.355 39.347 39.000 -0.013 0.000 1.116 57 F HN -0.284 nan 8.300 nan 0.000 0.583 58 K N 1.061 121.525 120.400 0.107 0.000 2.472 58 K HA 0.003 4.381 4.320 0.096 0.000 0.280 58 K C 1.073 177.668 176.600 -0.007 0.000 1.028 58 K CA 0.904 57.188 56.287 -0.005 0.000 1.045 58 K CB 0.277 32.767 32.500 -0.017 0.000 0.902 58 K HN 0.402 nan 8.250 nan 0.000 0.478 59 G N 2.681 111.449 108.800 -0.052 0.000 2.168 59 G HA2 -0.307 3.711 3.960 0.096 0.000 0.263 59 G HA3 -0.307 3.711 3.960 0.096 0.000 0.263 59 G C 0.145 175.034 174.900 -0.018 0.000 0.977 59 G CA 0.501 45.576 45.100 -0.043 0.000 0.659 59 G HN 0.542 nan 8.290 nan 0.000 0.533 60 K N -0.099 120.297 120.400 -0.005 0.000 2.109 60 K HA 0.461 4.838 4.320 0.096 0.000 0.243 60 K C 0.200 176.793 176.600 -0.012 0.000 1.006 60 K CA -0.772 55.510 56.287 -0.008 0.000 0.917 60 K CB 0.696 33.191 32.500 -0.008 0.000 1.081 60 K HN -0.069 nan 8.250 nan 0.000 0.468 61 K N 2.160 122.546 120.400 -0.024 0.000 2.297 61 K HA 0.352 4.730 4.320 0.096 0.000 0.286 61 K C -0.110 176.445 176.600 -0.075 0.000 1.053 61 K CA -0.067 56.208 56.287 -0.019 0.000 0.940 61 K CB 0.278 32.771 32.500 -0.012 0.000 1.019 61 K HN 0.439 nan 8.250 nan 0.000 0.475 62 L N 1.498 122.682 121.223 -0.065 0.000 2.359 62 L HA 0.439 4.837 4.340 0.096 0.000 0.256 62 L C -0.472 176.319 176.870 -0.133 0.000 1.026 62 L CA -1.115 53.632 54.840 -0.155 0.000 0.828 62 L CB 2.133 44.102 42.059 -0.150 0.000 1.406 62 L HN 0.410 nan 8.230 nan 0.000 0.413 63 D N 0.581 120.908 120.400 -0.123 0.000 2.269 63 D HA 0.660 5.357 4.640 0.096 0.000 0.244 63 D C -0.967 175.261 176.300 -0.120 0.000 0.992 63 D CA -0.213 53.743 54.000 -0.073 0.000 0.894 63 D CB 2.799 43.640 40.800 0.068 0.000 1.248 63 D HN 0.051 nan 8.370 nan 0.000 0.468 64 V N 1.516 121.352 119.914 -0.129 0.000 2.709 64 V HA 0.574 4.752 4.120 0.096 0.000 0.308 64 V C -1.031 175.084 176.094 0.036 0.000 1.062 64 V CA -0.911 61.320 62.300 -0.115 0.000 0.901 64 V CB 1.990 33.596 31.823 -0.360 0.000 1.003 64 V HN 0.490 nan 8.190 nan 0.000 0.425 65 F N 2.367 122.296 119.950 -0.035 0.000 2.588 65 F HA 0.871 5.439 4.527 0.069 0.000 0.314 65 F C 0.271 176.040 175.800 -0.051 0.000 1.134 65 F CA 0.810 58.796 58.000 -0.024 0.000 0.961 65 F CB 2.184 41.173 39.000 -0.017 0.000 1.239 65 F HN 0.898 nan 8.300 nan 0.000 0.448 66 G N 4.383 113.072 108.800 -0.185 0.000 2.441 66 G HA2 0.213 4.230 3.960 0.096 0.000 0.222 66 G HA3 0.213 4.230 3.960 0.096 0.000 0.222 66 G C -1.995 172.864 174.900 -0.068 0.000 1.254 66 G CA -0.811 44.238 45.100 -0.085 0.000 0.959 66 G HN 0.629 nan 8.290 nan 0.000 0.474 67 I N 2.118 122.725 120.570 0.062 0.000 2.362 67 I HA 0.489 4.717 4.170 0.096 0.000 0.289 67 I C 0.611 176.877 176.117 0.248 0.000 0.994 67 I CA -0.635 60.796 61.300 0.219 0.000 1.158 67 I CB 1.881 40.033 38.000 0.253 0.000 1.315 67 I HN 0.646 nan 8.210 nan 0.000 0.451 68 S N 5.992 121.825 115.700 0.222 0.000 2.651 68 S HA 0.727 5.255 4.470 0.096 0.000 0.291 68 S C -0.803 173.987 174.600 0.316 0.000 1.141 68 S CA -0.536 57.765 58.200 0.168 0.000 1.027 68 S CB 1.548 64.763 63.200 0.025 0.000 1.043 68 S HN 0.546 nan 8.310 nan 0.000 0.530 69 Y N -0.842 119.543 120.300 0.142 0.000 2.581 69 Y HA 0.549 5.151 4.550 0.086 0.000 0.345 69 Y C -0.381 175.590 175.900 0.118 0.000 1.036 69 Y CA -1.304 56.891 58.100 0.159 0.000 1.042 69 Y CB 0.820 39.267 38.460 -0.023 0.000 1.289 69 Y HN 0.788 nan 8.280 nan 0.000 0.471 70 N N 0.616 119.428 118.700 0.186 0.000 2.492 70 N HA 0.373 5.171 4.740 0.096 0.000 0.262 70 N C -0.128 175.444 175.510 0.103 0.000 1.202 70 N CA 0.301 53.397 53.050 0.076 0.000 0.926 70 N CB 0.699 39.245 38.487 0.098 0.000 1.078 70 N HN 1.050 nan 8.380 nan 0.000 0.454 71 G N 1.441 110.297 108.800 0.093 0.000 2.667 71 G HA2 0.250 4.268 3.960 0.096 0.000 0.310 71 G HA3 0.250 4.268 3.960 0.096 0.000 0.310 71 G C -0.804 174.164 174.900 0.113 0.000 1.259 71 G CA -0.455 44.770 45.100 0.208 0.000 1.019 71 G HN 0.597 nan 8.290 nan 0.000 0.496 72 Q N -1.269 118.605 119.800 0.124 0.000 2.354 72 Q HA 0.267 4.664 4.340 0.096 0.000 0.244 72 Q C -0.007 176.024 176.000 0.051 0.000 0.969 72 Q CA -0.060 55.786 55.803 0.071 0.000 0.885 72 Q CB 1.332 30.110 28.738 0.066 0.000 1.241 72 Q HN 0.671 nan 8.270 nan 0.000 0.461 73 C N 3.087 122.407 119.300 0.035 0.000 3.514 73 C HA -0.145 4.372 4.460 0.096 0.000 0.286 73 C C 0.152 175.158 174.990 0.027 0.000 1.302 73 C CA 0.167 59.201 59.018 0.027 0.000 2.239 73 C CB -2.625 25.130 27.740 0.025 0.000 1.429 73 C HN 1.039 nan 8.230 nan 0.000 0.565 74 N N -1.478 117.241 118.700 0.031 0.000 2.741 74 N HA -0.161 4.636 4.740 0.096 0.000 0.250 74 N C -0.074 175.477 175.510 0.068 0.000 1.115 74 N CA 1.799 54.885 53.050 0.059 0.000 0.724 74 N CB -0.952 37.576 38.487 0.067 0.000 1.090 74 N HN 0.858 nan 8.380 nan 0.000 0.558 75 T N 0.385 114.942 114.554 0.006 0.000 2.888 75 T HA 0.607 5.015 4.350 0.096 0.000 0.284 75 T C 0.243 174.860 174.700 -0.139 0.000 1.017 75 T CA -0.683 61.375 62.100 -0.070 0.000 1.022 75 T CB 2.601 71.379 68.868 -0.150 0.000 1.013 75 T HN -0.105 nan 8.240 nan 0.000 0.465 76 K N 1.260 121.517 120.400 -0.239 0.000 2.435 76 K HA 0.571 4.949 4.320 0.096 0.000 0.251 76 K C -1.544 174.782 176.600 -0.457 0.000 0.954 76 K CA -0.749 55.371 56.287 -0.279 0.000 0.820 76 K CB 2.012 34.327 32.500 -0.309 0.000 1.292 76 K HN 0.592 nan 8.250 nan 0.000 0.436 77 Y N 0.278 120.275 120.300 -0.505 0.000 2.485 77 Y HA 0.612 5.215 4.550 0.089 0.000 0.345 77 Y C -0.075 175.525 175.900 -0.499 0.000 0.998 77 Y CA -0.902 56.840 58.100 -0.597 0.000 1.059 77 Y CB 2.151 39.985 38.460 -1.044 0.000 1.234 77 Y HN 0.466 nan 8.280 nan 0.000 0.461 78 I N 1.744 122.265 120.570 -0.082 0.000 2.769 78 I HA 0.422 4.650 4.170 0.096 0.000 0.298 78 I C -1.714 174.467 176.117 0.106 0.000 1.128 78 I CA -0.985 60.358 61.300 0.072 0.000 1.031 78 I CB 1.761 39.829 38.000 0.113 0.000 1.235 78 I HN 0.560 nan 8.210 nan 0.000 0.423 79 Y N 6.092 126.583 120.300 0.317 0.000 2.365 79 Y HA 0.503 5.100 4.550 0.079 0.000 0.340 79 Y C 1.206 177.275 175.900 0.282 0.000 1.016 79 Y CA 1.143 59.421 58.100 0.297 0.000 1.196 79 Y CB 1.105 39.735 38.460 0.284 0.000 1.167 79 Y HN 0.904 nan 8.280 nan 0.000 0.509 80 G N 2.429 111.492 108.800 0.439 0.000 2.611 80 G HA2 -0.086 3.932 3.960 0.096 0.000 0.301 80 G HA3 -0.086 3.932 3.960 0.096 0.000 0.301 80 G C 1.015 176.126 174.900 0.350 0.000 1.233 80 G CA 0.233 45.570 45.100 0.395 0.000 0.993 80 G HN 1.792 nan 8.290 nan 0.000 0.553 81 G N -3.123 105.837 108.800 0.266 0.000 2.176 81 G HA2 0.079 4.096 3.960 0.096 0.000 0.253 81 G HA3 0.079 4.096 3.960 0.096 0.000 0.253 81 G C 0.399 175.421 174.900 0.202 0.000 0.979 81 G CA 1.082 46.301 45.100 0.198 0.000 0.641 81 G HN 1.890 nan 8.290 nan 0.000 0.530 82 V N 1.749 121.836 119.914 0.288 0.000 2.483 82 V HA 0.818 4.996 4.120 0.096 0.000 0.295 82 V C 0.568 176.826 176.094 0.272 0.000 1.035 82 V CA 0.272 62.721 62.300 0.249 0.000 0.896 82 V CB 1.627 33.676 31.823 0.377 0.000 0.986 82 V HN 0.837 nan 8.190 nan 0.000 0.447 83 T N 1.172 115.768 114.554 0.070 0.000 2.906 83 T HA 0.792 5.200 4.350 0.096 0.000 0.295 83 T C -0.167 174.381 174.700 -0.254 0.000 1.075 83 T CA -0.511 61.614 62.100 0.041 0.000 1.005 83 T CB 1.810 70.753 68.868 0.125 0.000 1.136 83 T HN 1.043 nan 8.240 nan 0.000 0.498 84 A N 1.141 123.809 122.820 -0.253 0.000 2.548 84 A HA 0.367 4.745 4.320 0.096 0.000 0.247 84 A C 1.415 178.895 177.584 -0.173 0.000 1.067 84 A CA 0.112 51.978 52.037 -0.285 0.000 0.757 84 A CB -0.454 18.492 19.000 -0.091 0.000 0.996 84 A HN 0.998 nan 8.150 nan 0.000 0.504 85 T N 2.022 116.482 114.554 -0.158 0.000 3.219 85 T HA -0.056 4.351 4.350 0.096 0.000 0.264 85 T C 1.250 175.792 174.700 -0.263 0.000 1.178 85 T CA 1.361 63.391 62.100 -0.117 0.000 1.057 85 T CB -0.871 67.985 68.868 -0.019 0.000 0.919 85 T HN 0.672 nan 8.240 nan 0.000 0.545 86 N N 1.116 119.708 118.700 -0.181 0.000 2.424 86 N HA 0.043 4.841 4.740 0.096 0.000 0.178 86 N C 0.007 175.422 175.510 -0.157 0.000 1.060 86 N CA 0.559 53.529 53.050 -0.132 0.000 0.901 86 N CB 0.486 38.949 38.487 -0.040 0.000 0.979 86 N HN 0.518 nan 8.380 nan 0.000 0.451 87 E N 0.739 120.808 120.200 -0.220 0.000 2.460 87 E HA 0.170 4.577 4.350 0.096 0.000 0.249 87 E C -1.054 175.394 176.600 -0.254 0.000 0.962 87 E CA -0.398 55.900 56.400 -0.170 0.000 0.787 87 E CB 0.736 30.440 29.700 0.006 0.000 1.341 87 E HN 0.094 nan 8.360 nan 0.000 0.407 88 Y N 0.717 121.036 120.300 0.032 0.000 2.316 88 Y HA 0.271 4.874 4.550 0.089 0.000 0.324 88 Y C 1.239 177.140 175.900 0.002 0.000 1.267 88 Y CA -0.602 57.508 58.100 0.016 0.000 1.311 88 Y CB 0.622 39.089 38.460 0.013 0.000 1.267 88 Y HN 0.302 nan 8.280 nan 0.000 0.516 89 L N 1.985 123.308 121.223 0.166 0.000 2.452 89 L HA 0.044 4.442 4.340 0.096 0.000 0.267 89 L C 0.855 177.775 176.870 0.084 0.000 1.188 89 L CA -0.272 54.616 54.840 0.080 0.000 0.821 89 L CB 0.461 42.547 42.059 0.045 0.000 1.102 89 L HN 0.663 nan 8.230 nan 0.000 0.470 90 D N 0.407 120.836 120.400 0.049 0.000 2.149 90 D HA -0.061 4.636 4.640 0.096 0.000 0.198 90 D C 0.363 176.676 176.300 0.021 0.000 0.990 90 D CA 1.620 55.643 54.000 0.037 0.000 0.839 90 D CB 0.183 40.997 40.800 0.023 0.000 0.948 90 D HN 0.289 nan 8.370 nan 0.000 0.460 91 K N -0.259 120.148 120.400 0.012 0.000 2.435 91 K HA 0.308 4.685 4.320 0.096 0.000 0.251 91 K C -0.604 175.992 176.600 -0.006 0.000 0.954 91 K CA -0.651 55.634 56.287 -0.003 0.000 0.820 91 K CB 2.486 34.981 32.500 -0.009 0.000 1.292 91 K HN -0.191 nan 8.250 nan 0.000 0.436 92 S N 0.905 116.594 115.700 -0.017 0.000 2.549 92 S HA 0.065 4.592 4.470 0.096 0.000 0.286 92 S C 0.055 174.642 174.600 -0.022 0.000 1.314 92 S CA -0.057 58.131 58.200 -0.020 0.000 1.062 92 S CB 0.264 63.447 63.200 -0.029 0.000 0.865 92 S HN 0.450 nan 8.310 nan 0.000 0.498 93 R N 3.652 124.141 120.500 -0.019 0.000 2.255 93 R HA 0.273 4.671 4.340 0.096 0.000 0.326 93 R C -0.958 175.311 176.300 -0.052 0.000 0.986 93 R CA -0.682 55.398 56.100 -0.034 0.000 0.847 93 R CB 0.296 30.581 30.300 -0.024 0.000 1.111 93 R HN 0.601 nan 8.270 nan 0.000 0.452 94 N N 4.911 123.567 118.700 -0.073 0.000 2.442 94 N HA 0.108 4.906 4.740 0.096 0.000 0.265 94 N C -0.240 175.189 175.510 -0.136 0.000 1.138 94 N CA -0.085 52.905 53.050 -0.100 0.000 0.956 94 N CB 0.724 39.148 38.487 -0.105 0.000 1.067 94 N HN 0.440 nan 8.380 nan 0.000 0.474 95 I N 3.758 124.231 120.570 -0.163 0.000 2.452 95 I HA 0.192 4.419 4.170 0.096 0.000 0.287 95 I C -1.884 174.087 176.117 -0.243 0.000 1.079 95 I CA -2.417 58.726 61.300 -0.262 0.000 1.387 95 I CB -0.026 37.792 38.000 -0.305 0.000 1.404 95 I HN 0.164 nan 8.210 nan 0.000 0.522 96 P HA 0.274 nan 4.420 nan 0.000 0.268 96 P C -0.513 176.695 177.300 -0.154 0.000 1.205 96 P CA 0.072 63.060 63.100 -0.187 0.000 0.771 96 P CB 0.594 32.177 31.700 -0.195 0.000 0.858 97 I N 3.129 123.618 120.570 -0.134 0.000 2.418 97 I HA 0.277 4.505 4.170 0.096 0.000 0.287 97 I C -0.076 175.985 176.117 -0.093 0.000 1.008 97 I CA -0.651 60.598 61.300 -0.085 0.000 1.104 97 I CB 1.455 39.404 38.000 -0.085 0.000 1.264 97 I HN 0.150 nan 8.210 nan 0.000 0.438 98 N N 7.534 126.227 118.700 -0.011 0.000 2.426 98 N HA 0.512 5.310 4.740 0.096 0.000 0.257 98 N C -0.958 174.502 175.510 -0.082 0.000 1.002 98 N CA -0.211 52.782 53.050 -0.095 0.000 0.942 98 N CB 2.467 41.035 38.487 0.134 0.000 1.112 98 N HN 0.569 nan 8.380 nan 0.000 0.499 99 I N 1.282 121.637 120.570 -0.358 0.000 2.545 99 I HA 0.457 4.685 4.170 0.096 0.000 0.292 99 I C -1.140 174.791 176.117 -0.310 0.000 1.040 99 I CA -0.869 60.334 61.300 -0.161 0.000 1.068 99 I CB 1.787 39.683 38.000 -0.173 0.000 1.251 99 I HN 0.328 nan 8.210 nan 0.000 0.424 100 W N 8.361 129.618 121.300 -0.072 0.000 2.411 100 W HA 0.475 5.190 4.660 0.092 0.000 0.317 100 W C -1.178 175.257 176.519 -0.141 0.000 1.030 100 W CA -0.640 56.681 57.345 -0.040 0.000 1.239 100 W CB 1.753 31.223 29.460 0.018 0.000 1.304 100 W HN 0.242 nan 8.180 nan 0.000 0.437 101 I N 4.960 125.539 120.570 0.016 0.000 2.390 101 I HA 0.151 4.378 4.170 0.096 0.000 0.283 101 I C 0.195 176.368 176.117 0.094 0.000 1.016 101 I CA -0.421 60.818 61.300 -0.102 0.000 1.151 101 I CB 0.724 38.546 38.000 -0.297 0.000 1.293 101 I HN 0.367 nan 8.210 nan 0.000 0.458 102 N N 5.250 124.054 118.700 0.174 0.000 2.721 102 N HA -0.223 4.575 4.740 0.096 0.000 0.249 102 N C 1.051 176.655 175.510 0.157 0.000 1.072 102 N CA 1.353 54.509 53.050 0.177 0.000 0.710 102 N CB -0.912 37.679 38.487 0.174 0.000 0.993 102 N HN 1.167 nan 8.380 nan 0.000 0.547 103 G N -1.465 107.450 108.800 0.192 0.000 2.199 103 G HA2 -0.316 3.702 3.960 0.096 0.000 0.254 103 G HA3 -0.316 3.702 3.960 0.096 0.000 0.254 103 G C -0.110 174.950 174.900 0.268 0.000 0.982 103 G CA 0.247 45.484 45.100 0.229 0.000 0.632 103 G HN 0.478 nan 8.290 nan 0.000 0.529 104 N N 0.639 119.451 118.700 0.187 0.000 2.422 104 N HA 0.464 5.261 4.740 0.096 0.000 0.266 104 N C -0.596 174.913 175.510 -0.002 0.000 1.007 104 N CA -0.289 52.827 53.050 0.111 0.000 0.941 104 N CB 1.323 39.861 38.487 0.085 0.000 1.115 104 N HN 0.514 nan 8.380 nan 0.000 0.492 105 H N 1.368 120.304 119.070 -0.224 0.000 2.473 105 H HA 0.396 5.009 4.556 0.095 0.000 0.327 105 H C -0.406 174.684 175.328 -0.397 0.000 1.105 105 H CA -0.324 55.357 56.048 -0.612 0.000 1.280 105 H CB 0.835 30.137 29.762 -0.767 0.000 1.450 105 H HN 0.538 nan 8.280 nan 0.000 0.492 106 K N 2.308 122.045 120.400 -1.105 0.000 2.522 106 K HA 0.511 4.889 4.320 0.096 0.000 0.275 106 K C -1.482 174.525 176.600 -0.990 0.000 1.006 106 K CA -1.085 54.663 56.287 -0.898 0.000 0.890 106 K CB 1.669 33.943 32.500 -0.376 0.000 1.475 106 K HN 0.491 nan 8.250 nan 0.000 0.441 107 T N 1.218 115.432 114.554 -0.568 0.000 2.829 107 T HA 0.603 5.010 4.350 0.096 0.000 0.280 107 T C -1.145 173.431 174.700 -0.207 0.000 0.999 107 T CA -0.606 61.282 62.100 -0.353 0.000 0.983 107 T CB 0.784 69.511 68.868 -0.236 0.000 0.968 107 T HN 0.555 nan 8.240 nan 0.000 0.446 108 I N 1.637 122.111 120.570 -0.159 0.000 2.827 108 I HA 0.641 4.869 4.170 0.096 0.000 0.298 108 I C -1.128 174.906 176.117 -0.138 0.000 1.235 108 I CA -0.070 61.165 61.300 -0.109 0.000 1.021 108 I CB 2.350 40.328 38.000 -0.036 0.000 1.259 108 I HN 0.613 nan 8.210 nan 0.000 0.427 109 S N 2.951 118.568 115.700 -0.139 0.000 2.568 109 S HA 0.865 5.393 4.470 0.096 0.000 0.293 109 S C -0.953 173.540 174.600 -0.179 0.000 1.089 109 S CA -0.609 57.490 58.200 -0.168 0.000 0.945 109 S CB 1.936 65.052 63.200 -0.140 0.000 1.077 109 S HN 0.761 nan 8.310 nan 0.000 0.485 110 T N 0.610 115.030 114.554 -0.223 0.000 2.932 110 T HA 0.330 4.738 4.350 0.096 0.000 0.318 110 T C 0.073 174.676 174.700 -0.161 0.000 1.265 110 T CA -0.626 61.347 62.100 -0.210 0.000 1.036 110 T CB 0.925 69.573 68.868 -0.366 0.000 1.209 110 T HN 0.366 nan 8.240 nan 0.000 0.484 111 N N 1.882 120.526 118.700 -0.094 0.000 2.430 111 N HA -0.005 4.793 4.740 0.096 0.000 0.186 111 N C 1.396 176.879 175.510 -0.046 0.000 1.032 111 N CA 0.908 53.923 53.050 -0.058 0.000 0.893 111 N CB -0.037 38.435 38.487 -0.025 0.000 0.957 111 N HN 0.590 nan 8.380 nan 0.000 0.442 112 K N -0.249 120.113 120.400 -0.062 0.000 2.439 112 K HA 0.081 4.459 4.320 0.096 0.000 0.197 112 K C -0.214 176.369 176.600 -0.028 0.000 1.041 112 K CA 0.463 56.748 56.287 -0.004 0.000 0.970 112 K CB 0.635 33.174 32.500 0.065 0.000 0.773 112 K HN -0.053 nan 8.250 nan 0.000 0.479 113 V N 0.869 120.712 119.914 -0.118 0.000 2.380 113 V HA 0.214 4.392 4.120 0.096 0.000 0.268 113 V C -0.843 175.201 176.094 -0.084 0.000 1.008 113 V CA -0.680 61.566 62.300 -0.090 0.000 0.823 113 V CB 1.080 32.816 31.823 -0.145 0.000 1.053 113 V HN 0.003 nan 8.190 nan 0.000 0.446 114 S N 2.304 117.971 115.700 -0.054 0.000 2.570 114 S HA 0.867 5.394 4.470 0.096 0.000 0.270 114 S C -0.907 173.666 174.600 -0.045 0.000 1.149 114 S CA -0.203 57.968 58.200 -0.049 0.000 0.837 114 S CB 2.467 65.638 63.200 -0.049 0.000 1.124 114 S HN 0.712 nan 8.310 nan 0.000 0.465 115 T N 1.409 115.951 114.554 -0.021 0.000 2.942 115 T HA 0.414 4.821 4.350 0.096 0.000 0.327 115 T C -0.625 174.078 174.700 0.005 0.000 1.360 115 T CA -0.550 61.538 62.100 -0.021 0.000 1.055 115 T CB 0.961 69.831 68.868 0.003 0.000 1.261 115 T HN 0.716 nan 8.240 nan 0.000 0.485 116 N N 2.206 120.910 118.700 0.006 0.000 2.203 116 N HA 0.135 4.933 4.740 0.096 0.000 0.207 116 N C -0.228 175.374 175.510 0.153 0.000 1.130 116 N CA -0.361 52.713 53.050 0.040 0.000 0.861 116 N CB 0.137 38.608 38.487 -0.026 0.000 1.005 116 N HN 0.476 nan 8.380 nan 0.000 0.507 117 K N 1.036 121.532 120.400 0.159 0.000 2.276 117 K HA 0.097 4.474 4.320 0.096 0.000 0.283 117 K C 0.902 177.556 176.600 0.090 0.000 1.044 117 K CA -0.331 56.089 56.287 0.221 0.000 0.944 117 K CB 2.042 34.654 32.500 0.187 0.000 1.012 117 K HN 0.002 nan 8.250 nan 0.000 0.472 118 K N 2.187 122.603 120.400 0.027 0.000 2.057 118 K HA -0.066 4.312 4.320 0.096 0.000 0.207 118 K C -0.390 175.922 176.600 -0.480 0.000 1.049 118 K CA 1.335 57.501 56.287 -0.201 0.000 0.931 118 K CB 0.165 32.534 32.500 -0.219 0.000 0.714 118 K HN 0.389 nan 8.250 nan 0.000 0.440 119 F N 0.450 120.444 119.950 0.075 0.000 2.427 119 F HA 0.321 4.894 4.527 0.077 0.000 0.348 119 F C -0.397 175.448 175.800 0.075 0.000 1.125 119 F CA -0.980 57.062 58.000 0.071 0.000 0.989 119 F CB 1.795 40.834 39.000 0.065 0.000 1.165 119 F HN -0.316 nan 8.300 nan 0.000 0.442 120 V N 3.371 123.394 119.914 0.182 0.000 2.630 120 V HA 0.545 4.723 4.120 0.096 0.000 0.305 120 V C 0.046 176.209 176.094 0.115 0.000 1.046 120 V CA -0.511 61.866 62.300 0.129 0.000 0.934 120 V CB 2.096 33.978 31.823 0.099 0.000 1.003 120 V HN 0.845 nan 8.190 nan 0.000 0.451 121 T N 3.877 118.494 114.554 0.106 0.000 2.926 121 T HA 0.354 4.761 4.350 0.096 0.000 0.307 121 T C 1.301 176.047 174.700 0.077 0.000 1.059 121 T CA 0.212 62.366 62.100 0.090 0.000 1.122 121 T CB 1.280 70.208 68.868 0.100 0.000 0.972 121 T HN 1.222 nan 8.240 nan 0.000 0.545 122 A N 1.629 124.477 122.820 0.047 0.000 1.940 122 A HA -0.165 4.213 4.320 0.096 0.000 0.219 122 A C 2.427 180.140 177.584 0.216 0.000 1.176 122 A CA 1.986 54.051 52.037 0.047 0.000 0.631 122 A CB -1.098 17.849 19.000 -0.089 0.000 0.814 122 A HN 1.018 nan 8.150 nan 0.000 0.446 123 Q N -0.335 119.478 119.800 0.021 0.000 2.030 123 Q HA -0.285 4.113 4.340 0.096 0.000 0.204 123 Q C 2.111 178.027 176.000 -0.140 0.000 0.986 123 Q CA 2.183 57.759 55.803 -0.379 0.000 0.843 123 Q CB -0.257 28.097 28.738 -0.640 0.000 0.904 123 Q HN 0.810 nan 8.270 nan 0.000 0.420 124 E N -0.263 119.917 120.200 -0.033 0.000 2.070 124 E HA -0.226 4.182 4.350 0.096 0.000 0.197 124 E C 1.925 178.470 176.600 -0.092 0.000 1.004 124 E CA 1.564 57.893 56.400 -0.118 0.000 0.805 124 E CB -0.091 29.429 29.700 -0.299 0.000 0.744 124 E HN 0.427 nan 8.360 nan 0.000 0.451 125 I N 1.658 122.290 120.570 0.103 0.000 2.202 125 I HA -0.210 4.018 4.170 0.096 0.000 0.242 125 I C 2.296 178.572 176.117 0.265 0.000 1.091 125 I CA 1.434 62.864 61.300 0.216 0.000 1.368 125 I CB -1.412 36.848 38.000 0.433 0.000 1.058 125 I HN 0.260 nan 8.210 nan 0.000 0.410 126 D N 1.130 121.787 120.400 0.428 0.000 2.097 126 D HA -0.151 4.546 4.640 0.096 0.000 0.195 126 D C 2.232 178.749 176.300 0.361 0.000 0.989 126 D CA 1.868 56.148 54.000 0.466 0.000 0.827 126 D CB 0.056 41.269 40.800 0.689 0.000 0.966 126 D HN 0.218 nan 8.370 nan 0.000 0.456 127 V N -0.989 119.074 119.914 0.249 0.000 2.358 127 V HA -0.155 4.023 4.120 0.096 0.000 0.246 127 V C 2.182 178.431 176.094 0.259 0.000 1.047 127 V CA 1.566 64.012 62.300 0.243 0.000 1.035 127 V CB -0.743 30.905 31.823 -0.291 0.000 0.658 127 V HN 0.038 nan 8.190 nan 0.000 0.452 128 K N 0.256 120.739 120.400 0.139 0.000 2.032 128 K HA -0.066 4.311 4.320 0.096 0.000 0.209 128 K C 2.343 179.116 176.600 0.287 0.000 1.048 128 K CA 1.898 58.344 56.287 0.265 0.000 0.927 128 K CB -0.479 32.093 32.500 0.120 0.000 0.712 128 K HN 0.489 nan 8.250 nan 0.000 0.441 129 L N 1.645 123.003 121.223 0.224 0.000 2.012 129 L HA -0.216 4.181 4.340 0.096 0.000 0.210 129 L C 2.091 179.106 176.870 0.242 0.000 1.073 129 L CA 1.800 56.767 54.840 0.213 0.000 0.748 129 L CB -0.417 41.724 42.059 0.137 0.000 0.891 129 L HN 0.224 nan 8.230 nan 0.000 0.431 130 R N -0.066 120.574 120.500 0.234 0.000 2.092 130 R HA -0.201 4.197 4.340 0.096 0.000 0.231 130 R C 2.287 178.712 176.300 0.208 0.000 1.119 130 R CA 1.425 57.606 56.100 0.135 0.000 0.970 130 R CB -0.270 30.078 30.300 0.079 0.000 0.864 130 R HN 0.403 nan 8.270 nan 0.000 0.440 131 K N 0.411 121.040 120.400 0.382 0.000 2.063 131 K HA -0.235 4.142 4.320 0.096 0.000 0.208 131 K C 2.064 178.804 176.600 0.232 0.000 1.048 131 K CA 1.516 58.011 56.287 0.345 0.000 0.928 131 K CB -0.262 32.512 32.500 0.456 0.000 0.713 131 K HN 0.103 nan 8.250 nan 0.000 0.442 132 Y N 1.473 121.855 120.300 0.136 0.000 2.128 132 Y HA -0.203 4.404 4.550 0.094 0.000 0.284 132 Y C 1.660 177.583 175.900 0.039 0.000 1.154 132 Y CA 1.627 59.770 58.100 0.072 0.000 1.149 132 Y CB -0.225 38.276 38.460 0.069 0.000 0.976 132 Y HN 0.020 nan 8.280 nan 0.000 0.505 133 L N -0.041 121.150 121.223 -0.054 0.000 2.083 133 L HA -0.231 4.166 4.340 0.096 0.000 0.209 133 L C 2.556 179.327 176.870 -0.165 0.000 1.083 133 L CA 1.739 56.511 54.840 -0.112 0.000 0.752 133 L CB -0.688 41.299 42.059 -0.120 0.000 0.899 133 L HN 0.265 nan 8.230 nan 0.000 0.433 134 Q N 0.759 120.474 119.800 -0.142 0.000 2.050 134 Q HA -0.220 4.177 4.340 0.096 0.000 0.202 134 Q C 1.957 177.920 176.000 -0.063 0.000 0.980 134 Q CA 1.760 57.515 55.803 -0.081 0.000 0.840 134 Q CB -0.053 28.708 28.738 0.039 0.000 0.898 134 Q HN 0.444 nan 8.270 nan 0.000 0.424 135 E N -0.430 119.712 120.200 -0.096 0.000 2.077 135 E HA -0.182 4.226 4.350 0.096 0.000 0.193 135 E C 1.877 178.338 176.600 -0.232 0.000 0.989 135 E CA 1.291 57.623 56.400 -0.112 0.000 0.800 135 E CB 0.061 29.716 29.700 -0.075 0.000 0.746 135 E HN 0.372 nan 8.360 nan 0.000 0.452 136 E N -0.636 119.273 120.200 -0.485 0.000 2.216 136 E HA -0.026 4.381 4.350 0.096 0.000 0.192 136 E C 1.117 177.311 176.600 -0.677 0.000 0.973 136 E CA 0.819 56.794 56.400 -0.710 0.000 0.851 136 E CB 0.248 29.207 29.700 -1.235 0.000 0.804 136 E HN 0.433 nan 8.360 nan 0.000 0.477 137 Y N -0.336 119.890 120.300 -0.124 0.000 2.500 137 Y HA 0.208 4.815 4.550 0.094 0.000 0.246 137 Y C 0.477 176.433 175.900 0.094 0.000 1.146 137 Y CA -0.314 57.781 58.100 -0.008 0.000 1.230 137 Y CB 0.466 38.729 38.460 -0.328 0.000 1.214 137 Y HN -0.086 nan 8.280 nan 0.000 0.526 138 N N 1.453 120.228 118.700 0.124 0.000 2.735 138 N HA -0.231 4.567 4.740 0.096 0.000 0.248 138 N C 0.679 176.299 175.510 0.183 0.000 1.083 138 N CA 0.857 54.001 53.050 0.157 0.000 0.703 138 N CB -1.375 37.229 38.487 0.195 0.000 1.005 138 N HN 0.684 nan 8.380 nan 0.000 0.550 139 I N -3.892 116.688 120.570 0.016 0.000 2.335 139 I HA -0.214 4.014 4.170 0.096 0.000 0.251 139 I C 1.231 177.372 176.117 0.041 0.000 1.129 139 I CA 1.338 62.626 61.300 -0.021 0.000 1.402 139 I CB -0.489 37.243 38.000 -0.447 0.000 1.069 139 I HN 0.232 nan 8.210 nan 0.000 0.424 140 Y N 2.257 122.617 120.300 0.099 0.000 2.468 140 Y HA 0.472 5.077 4.550 0.090 0.000 0.268 140 Y C 1.407 177.564 175.900 0.429 0.000 1.177 140 Y CA -0.266 57.933 58.100 0.164 0.000 1.265 140 Y CB 0.184 38.735 38.460 0.151 0.000 1.103 140 Y HN 0.417 nan 8.280 nan 0.000 0.522 141 G N 0.444 109.519 108.800 0.458 0.000 2.755 141 G HA2 -0.254 3.763 3.960 0.096 0.000 0.686 141 G HA3 -0.254 3.763 3.960 0.096 0.000 0.686 141 G C -0.452 174.673 174.900 0.375 0.000 1.427 141 G CA -0.291 45.042 45.100 0.389 0.000 0.873 141 G HN 0.646 nan 8.290 nan 0.000 0.580 142 H N -0.391 118.885 119.070 0.344 0.000 2.791 142 H HA -0.206 4.407 4.556 0.095 0.000 0.302 142 H C 1.724 177.169 175.328 0.194 0.000 1.198 142 H CA 1.472 57.665 56.048 0.242 0.000 1.145 142 H CB -1.438 28.444 29.762 0.200 0.000 1.385 142 H HN 1.024 nan 8.280 nan 0.000 0.409 143 N N 0.219 119.060 118.700 0.236 0.000 2.550 143 N HA 0.013 4.810 4.740 0.096 0.000 0.186 143 N C 1.733 177.323 175.510 0.133 0.000 1.110 143 N CA 1.231 54.386 53.050 0.174 0.000 0.912 143 N CB 0.011 38.575 38.487 0.129 0.000 0.968 143 N HN 0.622 nan 8.380 nan 0.000 0.448 144 G N -1.011 107.874 108.800 0.141 0.000 2.159 144 G HA2 -0.280 3.737 3.960 0.096 0.000 0.256 144 G HA3 -0.280 3.737 3.960 0.096 0.000 0.256 144 G C 0.155 175.101 174.900 0.076 0.000 0.977 144 G CA 0.979 46.142 45.100 0.105 0.000 0.652 144 G HN 0.943 nan 8.290 nan 0.000 0.531 145 T N -5.432 109.165 114.554 0.073 0.000 2.831 145 T HA 0.781 5.189 4.350 0.096 0.000 0.287 145 T C 0.953 175.686 174.700 0.054 0.000 1.070 145 T CA 0.695 62.824 62.100 0.049 0.000 1.010 145 T CB 1.418 70.303 68.868 0.028 0.000 1.264 145 T HN 1.100 nan 8.240 nan 0.000 0.532 146 K N -0.339 120.081 120.400 0.034 0.000 2.487 146 K HA 0.244 4.621 4.320 0.096 0.000 0.192 146 K C 0.890 177.496 176.600 0.010 0.000 1.027 146 K CA 0.371 56.676 56.287 0.029 0.000 1.054 146 K CB -0.758 31.750 32.500 0.014 0.000 0.824 146 K HN 0.638 nan 8.250 nan 0.000 0.510 147 K N -0.138 120.262 120.400 -0.001 0.000 2.412 147 K HA 0.304 4.681 4.320 0.096 0.000 0.281 147 K C 0.945 177.551 176.600 0.009 0.000 1.027 147 K CA 0.713 56.982 56.287 -0.030 0.000 0.989 147 K CB 0.729 33.186 32.500 -0.072 0.000 0.935 147 K HN 0.465 nan 8.250 nan 0.000 0.475 148 G N 2.278 111.086 108.800 0.013 0.000 2.176 148 G HA2 -0.257 3.761 3.960 0.096 0.000 0.253 148 G HA3 -0.257 3.761 3.960 0.096 0.000 0.253 148 G C 0.762 175.666 174.900 0.006 0.000 0.979 148 G CA 0.040 45.230 45.100 0.149 0.000 0.641 148 G HN 0.680 nan 8.290 nan 0.000 0.530 149 E N 0.846 121.006 120.200 -0.067 0.000 2.209 149 E HA -0.142 4.265 4.350 0.096 0.000 0.196 149 E C 2.420 178.866 176.600 -0.257 0.000 0.993 149 E CA 1.404 57.735 56.400 -0.115 0.000 0.819 149 E CB -0.157 29.529 29.700 -0.022 0.000 0.745 149 E HN 0.897 nan 8.360 nan 0.000 0.477 150 E N 0.054 120.030 120.200 -0.373 0.000 2.333 150 E HA -0.192 4.215 4.350 0.096 0.000 0.198 150 E C 1.238 177.521 176.600 -0.529 0.000 1.007 150 E CA 0.870 56.991 56.400 -0.465 0.000 0.845 150 E CB -0.530 28.848 29.700 -0.537 0.000 0.766 150 E HN 0.498 nan 8.360 nan 0.000 0.507 151 Y N 1.048 121.248 120.300 -0.167 0.000 2.500 151 Y HA 0.286 4.894 4.550 0.098 0.000 0.270 151 Y C 1.622 177.250 175.900 -0.453 0.000 1.134 151 Y CA 0.168 58.103 58.100 -0.275 0.000 1.293 151 Y CB 0.513 38.832 38.460 -0.236 0.000 1.063 151 Y HN 0.232 nan 8.280 nan 0.000 0.534 152 G N 0.469 109.006 108.800 -0.438 0.000 2.660 152 G HA2 -0.235 3.783 3.960 0.096 0.000 0.215 152 G HA3 -0.235 3.783 3.960 0.096 0.000 0.215 152 G C -0.358 173.986 174.900 -0.927 0.000 1.345 152 G CA -0.140 44.599 45.100 -0.602 0.000 0.877 152 G HN 0.467 nan 8.290 nan 0.000 0.549 153 H N 0.157 118.984 119.070 -0.405 0.000 2.865 153 H HA 0.106 4.720 4.556 0.096 0.000 0.247 153 H C 1.979 177.078 175.328 -0.381 0.000 1.181 153 H CA 0.571 56.257 56.048 -0.602 0.000 0.975 153 H CB 0.392 29.375 29.762 -1.299 0.000 1.899 153 H HN 0.713 nan 8.280 nan 0.000 0.651 154 K N 0.962 121.204 120.400 -0.263 0.000 2.211 154 K HA -0.044 4.333 4.320 0.096 0.000 0.203 154 K C 1.168 177.744 176.600 -0.039 0.000 1.050 154 K CA 0.742 56.907 56.287 -0.203 0.000 0.945 154 K CB 0.242 32.476 32.500 -0.443 0.000 0.732 154 K HN 0.067 nan 8.250 nan 0.000 0.451 155 S N 1.409 117.119 115.700 0.016 0.000 2.634 155 S HA 0.055 4.583 4.470 0.096 0.000 0.261 155 S C 1.044 175.807 174.600 0.273 0.000 1.271 155 S CA -0.475 57.895 58.200 0.284 0.000 0.985 155 S CB 1.356 64.776 63.200 0.367 0.000 0.968 155 S HN 0.443 nan 8.310 nan 0.000 0.568 156 K N -0.377 120.176 120.400 0.254 0.000 2.362 156 K HA -0.029 4.349 4.320 0.096 0.000 0.200 156 K C 0.911 177.552 176.600 0.068 0.000 1.046 156 K CA 1.162 57.516 56.287 0.112 0.000 0.952 156 K CB -0.582 31.907 32.500 -0.019 0.000 0.753 156 K HN 0.572 nan 8.250 nan 0.000 0.466 157 F N -0.044 120.068 119.950 0.270 0.000 2.811 157 F HA 0.081 4.665 4.527 0.096 0.000 0.301 157 F C -0.067 175.970 175.800 0.395 0.000 1.151 157 F CA 0.071 58.277 58.000 0.342 0.000 1.412 157 F CB -0.429 38.823 39.000 0.419 0.000 1.113 157 F HN 0.042 nan 8.300 nan 0.000 0.579 158 Y N 0.909 121.394 120.300 0.308 0.000 3.477 158 Y HA -0.302 4.305 4.550 0.095 0.000 0.216 158 Y C 0.425 176.500 175.900 0.291 0.000 1.296 158 Y CA -0.325 57.904 58.100 0.215 0.000 1.535 158 Y CB -1.578 36.917 38.460 0.058 0.000 1.482 158 Y HN 0.157 nan 8.280 nan 0.000 0.597 159 S N -1.890 113.921 115.700 0.185 0.000 2.811 159 S HA 0.832 5.360 4.470 0.096 0.000 0.311 159 S C 0.981 175.486 174.600 -0.159 0.000 1.152 159 S CA -0.489 57.761 58.200 0.083 0.000 0.864 159 S CB 1.432 64.810 63.200 0.297 0.000 1.226 159 S HN 0.666 nan 8.310 nan 0.000 0.541 160 G N -0.683 107.921 108.800 -0.326 0.000 2.985 160 G HA2 0.407 4.424 3.960 0.096 0.000 0.209 160 G HA3 0.407 4.424 3.960 0.096 0.000 0.209 160 G C -0.466 173.800 174.900 -1.056 0.000 1.165 160 G CA -0.096 44.514 45.100 -0.816 0.000 0.776 160 G HN 0.440 nan 8.290 nan 0.000 0.541 161 F N -0.371 119.592 119.950 0.021 0.000 2.588 161 F HA 0.384 4.971 4.527 0.100 0.000 0.310 161 F C 0.271 175.966 175.800 -0.175 0.000 1.082 161 F CA -1.310 56.699 58.000 0.016 0.000 0.929 161 F CB 2.123 41.140 39.000 0.028 0.000 1.254 161 F HN 0.009 nan 8.300 nan 0.000 0.455 162 N N 0.534 119.080 118.700 -0.257 0.000 2.039 162 N HA 0.271 5.069 4.740 0.096 0.000 0.228 162 N C -0.942 174.025 175.510 -0.905 0.000 1.369 162 N CA 0.171 52.755 53.050 -0.776 0.000 0.806 162 N CB 0.428 38.798 38.487 -0.195 0.000 1.190 162 N HN 0.492 nan 8.380 nan 0.000 0.506 163 I N 0.095 120.355 120.570 -0.517 0.000 2.619 163 I HA 0.771 4.998 4.170 0.096 0.000 0.292 163 I C -0.351 175.899 176.117 0.222 0.000 1.100 163 I CA -0.862 60.392 61.300 -0.077 0.000 1.043 163 I CB 2.298 40.274 38.000 -0.040 0.000 1.239 163 I HN 0.182 nan 8.210 nan 0.000 0.420 164 G N 4.100 113.120 108.800 0.367 0.000 2.489 164 G HA2 0.510 4.527 3.960 0.096 0.000 0.291 164 G HA3 0.510 4.527 3.960 0.096 0.000 0.291 164 G C -2.215 172.776 174.900 0.152 0.000 1.487 164 G CA -0.630 44.620 45.100 0.251 0.000 0.795 164 G HN 0.549 nan 8.290 nan 0.000 0.513 165 K N -0.241 120.197 120.400 0.064 0.000 2.523 165 K HA 0.651 5.029 4.320 0.096 0.000 0.257 165 K C -1.715 174.900 176.600 0.025 0.000 0.932 165 K CA -0.783 55.533 56.287 0.047 0.000 0.812 165 K CB 2.976 35.487 32.500 0.019 0.000 1.326 165 K HN 0.694 nan 8.250 nan 0.000 0.433 166 V N 3.254 123.200 119.914 0.053 0.000 2.417 166 V HA 0.552 4.730 4.120 0.096 0.000 0.291 166 V C -1.258 174.833 176.094 -0.006 0.000 1.024 166 V CA 0.061 62.377 62.300 0.027 0.000 0.861 166 V CB 1.670 33.543 31.823 0.083 0.000 0.985 166 V HN 0.853 nan 8.190 nan 0.000 0.436 167 T N 7.872 122.378 114.554 -0.079 0.000 2.792 167 T HA 0.532 4.939 4.350 0.096 0.000 0.280 167 T C -0.710 173.862 174.700 -0.214 0.000 0.990 167 T CA 0.014 62.038 62.100 -0.127 0.000 0.960 167 T CB 0.784 69.584 68.868 -0.113 0.000 0.939 167 T HN 0.441 nan 8.240 nan 0.000 0.439 168 F N 2.860 122.513 119.950 -0.494 0.000 2.444 168 F HA 0.244 4.875 4.527 0.173 0.000 0.360 168 F C 1.020 176.627 175.800 -0.322 0.000 1.106 168 F CA -0.518 57.203 58.000 -0.465 0.000 1.170 168 F CB 0.287 38.593 39.000 -1.156 0.000 1.113 168 F HN 0.609 nan 8.300 nan 0.000 0.521 169 H N 4.402 123.358 119.070 -0.191 0.000 2.673 169 H HA 0.472 5.084 4.556 0.092 0.000 0.293 169 H C -0.820 174.427 175.328 -0.135 0.000 1.065 169 H CA -1.060 54.827 56.048 -0.269 0.000 1.236 169 H CB 0.626 30.035 29.762 -0.590 0.000 1.389 169 H HN 0.479 nan 8.280 nan 0.000 0.481 170 L N 3.753 125.126 121.223 0.249 0.000 2.439 170 L HA 0.034 4.431 4.340 0.096 0.000 0.261 170 L C 1.545 178.559 176.870 0.240 0.000 1.153 170 L CA -0.055 54.935 54.840 0.250 0.000 0.808 170 L CB 0.645 42.831 42.059 0.211 0.000 1.126 170 L HN 0.724 nan 8.230 nan 0.000 0.460 171 N N 1.124 119.936 118.700 0.188 0.000 2.205 171 N HA -0.182 4.615 4.740 0.096 0.000 0.186 171 N C 1.012 176.607 175.510 0.141 0.000 1.015 171 N CA 1.153 54.289 53.050 0.144 0.000 0.862 171 N CB -0.395 38.162 38.487 0.117 0.000 0.986 171 N HN 0.681 nan 8.380 nan 0.000 0.429 172 N N 0.430 119.214 118.700 0.140 0.000 2.370 172 N HA -0.039 4.759 4.740 0.096 0.000 0.198 172 N C -0.418 175.166 175.510 0.123 0.000 1.156 172 N CA 0.131 53.249 53.050 0.114 0.000 0.839 172 N CB -0.392 38.151 38.487 0.094 0.000 0.989 172 N HN -0.014 nan 8.380 nan 0.000 0.468 173 N N -0.247 118.562 118.700 0.181 0.000 2.800 173 N HA -0.147 4.650 4.740 0.096 0.000 0.250 173 N C -1.299 174.234 175.510 0.038 0.000 1.078 173 N CA 1.056 54.201 53.050 0.158 0.000 0.804 173 N CB -1.522 37.055 38.487 0.151 0.000 1.135 173 N HN 0.469 nan 8.380 nan 0.000 0.565 174 D N 0.985 121.425 120.400 0.066 0.000 2.399 174 D HA 0.292 4.989 4.640 0.096 0.000 0.241 174 D C 1.271 177.588 176.300 0.027 0.000 1.133 174 D CA 0.742 54.771 54.000 0.048 0.000 0.890 174 D CB 0.845 41.698 40.800 0.087 0.000 1.201 174 D HN 0.404 nan 8.370 nan 0.000 0.432 175 T N -1.959 112.600 114.554 0.009 0.000 2.841 175 T HA 0.793 5.201 4.350 0.096 0.000 0.296 175 T C -0.776 173.973 174.700 0.082 0.000 1.166 175 T CA -1.004 61.065 62.100 -0.053 0.000 1.007 175 T CB 1.245 70.004 68.868 -0.182 0.000 1.253 175 T HN 0.368 nan 8.240 nan 0.000 0.511 176 F N -1.264 118.645 119.950 -0.068 0.000 2.668 176 F HA 0.854 5.425 4.527 0.074 0.000 0.309 176 F C -0.830 174.864 175.800 -0.177 0.000 1.117 176 F CA -0.981 56.927 58.000 -0.153 0.000 0.951 176 F CB 1.367 40.230 39.000 -0.228 0.000 1.323 176 F HN 0.951 nan 8.300 nan 0.000 0.451 177 S N -0.006 115.620 115.700 -0.124 0.000 2.569 177 S HA 0.781 5.309 4.470 0.096 0.000 0.280 177 S C -1.912 172.549 174.600 -0.231 0.000 1.111 177 S CA -0.856 57.232 58.200 -0.187 0.000 0.887 177 S CB 1.694 64.848 63.200 -0.076 0.000 1.095 177 S HN 0.770 nan 8.310 nan 0.000 0.476 178 Y N 0.035 120.431 120.300 0.159 0.000 2.499 178 Y HA 0.503 5.080 4.550 0.045 0.000 0.347 178 Y C -0.307 175.629 175.900 0.060 0.000 0.987 178 Y CA -1.120 57.041 58.100 0.102 0.000 1.044 178 Y CB 1.527 40.090 38.460 0.172 0.000 1.245 178 Y HN 0.711 nan 8.280 nan 0.000 0.461 179 D N 2.302 122.820 120.400 0.197 0.000 2.316 179 D HA 0.142 4.839 4.640 0.096 0.000 0.245 179 D C 0.427 176.809 176.300 0.136 0.000 1.171 179 D CA 0.114 54.205 54.000 0.151 0.000 0.856 179 D CB 1.195 42.076 40.800 0.136 0.000 1.090 179 D HN 0.619 nan 8.370 nan 0.000 0.476 180 L N 2.913 124.169 121.223 0.055 0.000 2.362 180 L HA -0.049 4.349 4.340 0.096 0.000 0.219 180 L C 1.003 177.634 176.870 -0.399 0.000 1.134 180 L CA 0.637 55.351 54.840 -0.211 0.000 0.807 180 L CB -0.208 41.620 42.059 -0.386 0.000 0.927 180 L HN 0.423 nan 8.230 nan 0.000 0.447 181 F N -2.590 117.430 119.950 0.117 0.000 2.698 181 F HA 0.152 4.741 4.527 0.103 0.000 0.304 181 F C 0.536 176.433 175.800 0.162 0.000 1.108 181 F CA -0.912 57.170 58.000 0.137 0.000 1.263 181 F CB 0.072 39.160 39.000 0.147 0.000 1.013 181 F HN -0.117 nan 8.300 nan 0.000 0.532 182 Y N 2.000 122.363 120.300 0.105 0.000 2.526 182 Y HA 0.192 4.798 4.550 0.092 0.000 0.330 182 Y C 1.390 177.289 175.900 -0.003 0.000 1.156 182 Y CA -0.221 57.923 58.100 0.073 0.000 1.419 182 Y CB 0.879 39.373 38.460 0.057 0.000 1.250 182 Y HN 0.168 nan 8.280 nan 0.000 0.540 183 T N 2.570 116.860 114.554 -0.441 0.000 3.132 183 T HA 0.526 4.934 4.350 0.096 0.000 0.274 183 T C 0.801 175.236 174.700 -0.441 0.000 1.011 183 T CA 0.048 61.912 62.100 -0.394 0.000 0.899 183 T CB -0.732 68.053 68.868 -0.138 0.000 1.089 183 T HN 1.324 nan 8.240 nan 0.000 0.543 184 G N 2.874 110.962 108.800 -1.185 0.000 2.697 184 G HA2 -0.278 3.739 3.960 0.096 0.000 0.240 184 G HA3 -0.278 3.739 3.960 0.096 0.000 0.240 184 G C 0.280 175.037 174.900 -0.238 0.000 1.346 184 G CA 0.229 44.928 45.100 -0.668 0.000 0.887 184 G HN 0.537 nan 8.290 nan 0.000 0.569 185 D N -0.632 119.713 120.400 -0.090 0.000 2.277 185 D HA 0.082 4.780 4.640 0.096 0.000 0.208 185 D C 1.256 177.534 176.300 -0.037 0.000 0.962 185 D CA 1.991 55.971 54.000 -0.034 0.000 0.865 185 D CB -0.053 40.739 40.800 -0.014 0.000 0.939 185 D HN 0.728 nan 8.370 nan 0.000 0.510 186 D N -2.918 117.453 120.400 -0.047 0.000 2.530 186 D HA 0.185 4.883 4.640 0.096 0.000 0.253 186 D C 1.505 177.797 176.300 -0.014 0.000 1.338 186 D CA 0.147 54.127 54.000 -0.032 0.000 0.806 186 D CB -0.234 40.541 40.800 -0.043 0.000 1.160 186 D HN 0.217 nan 8.370 nan 0.000 0.514 187 G N 0.643 109.451 108.800 0.013 0.000 2.168 187 G HA2 -0.267 3.751 3.960 0.096 0.000 0.263 187 G HA3 -0.267 3.751 3.960 0.096 0.000 0.263 187 G C -0.075 174.935 174.900 0.182 0.000 0.977 187 G CA 0.630 45.788 45.100 0.097 0.000 0.659 187 G HN 0.424 nan 8.290 nan 0.000 0.533 188 L N 0.415 121.637 121.223 -0.001 0.000 2.334 188 L HA 0.398 4.795 4.340 0.096 0.000 0.275 188 L C -0.559 175.824 176.870 -0.811 0.000 1.036 188 L CA -2.268 52.423 54.840 -0.247 0.000 0.807 188 L CB 1.679 43.596 42.059 -0.236 0.000 1.231 188 L HN -0.146 nan 8.230 nan 0.000 0.438 189 P HA -0.194 nan 4.420 nan 0.000 0.217 189 P C 1.228 177.741 177.300 -1.313 0.000 1.150 189 P CA 1.250 63.167 63.100 -1.972 0.000 0.832 189 P CB 0.261 30.886 31.700 -1.791 0.000 0.787 190 K N 0.039 119.754 120.400 -1.141 0.000 2.211 190 K HA -0.089 4.289 4.320 0.096 0.000 0.204 190 K C 1.992 178.361 176.600 -0.386 0.000 1.047 190 K CA 1.520 57.267 56.287 -0.901 0.000 0.935 190 K CB -0.064 32.046 32.500 -0.650 0.000 0.728 190 K HN 0.053 nan 8.250 nan 0.000 0.452 191 S N 0.357 115.806 115.700 -0.420 0.000 2.341 191 S HA -0.048 4.479 4.470 0.096 0.000 0.216 191 S C 1.586 176.060 174.600 -0.211 0.000 1.034 191 S CA 0.948 59.000 58.200 -0.247 0.000 0.964 191 S CB -0.356 62.741 63.200 -0.172 0.000 0.882 191 S HN 0.513 nan 8.310 nan 0.000 0.469 192 F N 1.858 121.684 119.950 -0.206 0.000 2.407 192 F HA 0.257 4.834 4.527 0.085 0.000 0.299 192 F C 1.513 177.265 175.800 -0.079 0.000 1.097 192 F CA 0.497 58.408 58.000 -0.148 0.000 1.422 192 F CB -0.984 37.895 39.000 -0.202 0.000 1.067 192 F HN 0.024 nan 8.300 nan 0.000 0.539 193 L N 0.551 121.686 121.223 -0.146 0.000 2.552 193 L HA 0.032 4.429 4.340 0.096 0.000 0.227 193 L C 2.405 179.071 176.870 -0.340 0.000 1.146 193 L CA 0.589 55.428 54.840 -0.001 0.000 0.858 193 L CB -0.623 41.569 42.059 0.223 0.000 0.969 193 L HN 0.186 nan 8.230 nan 0.000 0.451 194 K N 1.656 121.655 120.400 -0.669 0.000 2.360 194 K HA -0.156 4.222 4.320 0.096 0.000 0.201 194 K C 2.044 178.297 176.600 -0.578 0.000 1.046 194 K CA 0.858 56.482 56.287 -1.105 0.000 0.945 194 K CB -0.139 31.936 32.500 -0.708 0.000 0.750 194 K HN 0.496 nan 8.250 nan 0.000 0.464 195 I N -2.170 118.123 120.570 -0.462 0.000 2.530 195 I HA -0.259 3.968 4.170 0.096 0.000 0.257 195 I C 0.929 176.785 176.117 -0.435 0.000 1.179 195 I CA 1.356 62.370 61.300 -0.476 0.000 1.440 195 I CB -0.460 37.156 38.000 -0.639 0.000 1.087 195 I HN 0.081 nan 8.210 nan 0.000 0.440 196 Y N 1.891 122.105 120.300 -0.143 0.000 2.466 196 Y HA 0.088 4.695 4.550 0.095 0.000 0.272 196 Y C 2.340 178.262 175.900 0.036 0.000 1.169 196 Y CA 0.088 58.171 58.100 -0.027 0.000 1.285 196 Y CB -0.132 38.378 38.460 0.082 0.000 1.078 196 Y HN 0.368 nan 8.280 nan 0.000 0.523 197 E N 0.735 120.972 120.200 0.063 0.000 2.409 197 E HA -0.190 4.218 4.350 0.096 0.000 0.198 197 E C 0.826 177.452 176.600 0.043 0.000 1.024 197 E CA 1.289 57.761 56.400 0.121 0.000 0.861 197 E CB -0.247 29.473 29.700 0.034 0.000 0.788 197 E HN 0.503 nan 8.360 nan 0.000 0.521 198 D N 0.968 121.370 120.400 0.003 0.000 2.347 198 D HA -0.179 4.519 4.640 0.096 0.000 0.215 198 D C 0.261 176.544 176.300 -0.027 0.000 0.976 198 D CA 0.624 54.594 54.000 -0.049 0.000 0.884 198 D CB -0.762 39.988 40.800 -0.083 0.000 0.915 198 D HN 0.339 nan 8.370 nan 0.000 0.526 199 N N -0.367 118.368 118.700 0.058 0.000 2.721 199 N HA -0.258 4.539 4.740 0.096 0.000 0.249 199 N C -0.630 174.908 175.510 0.047 0.000 1.072 199 N CA 0.573 53.686 53.050 0.105 0.000 0.710 199 N CB -0.914 37.660 38.487 0.145 0.000 0.993 199 N HN 0.355 nan 8.380 nan 0.000 0.547 200 K N 0.636 121.028 120.400 -0.013 0.000 2.448 200 K HA 0.124 4.502 4.320 0.096 0.000 0.278 200 K C 0.204 176.775 176.600 -0.049 0.000 1.009 200 K CA 0.696 56.916 56.287 -0.111 0.000 0.995 200 K CB 0.471 32.791 32.500 -0.299 0.000 0.917 200 K HN 0.286 nan 8.250 nan 0.000 0.481 201 T N -0.226 114.308 114.554 -0.032 0.000 2.930 201 T HA 0.577 4.985 4.350 0.096 0.000 0.290 201 T C -0.873 173.854 174.700 0.045 0.000 1.052 201 T CA -0.981 61.148 62.100 0.047 0.000 1.017 201 T CB 1.755 70.704 68.868 0.136 0.000 1.137 201 T HN 0.349 nan 8.240 nan 0.000 0.511 202 V N 0.152 120.104 119.914 0.064 0.000 2.962 202 V HA 0.528 4.706 4.120 0.096 0.000 0.313 202 V C -0.680 175.484 176.094 0.117 0.000 1.099 202 V CA -1.049 61.269 62.300 0.030 0.000 0.971 202 V CB 1.907 33.561 31.823 -0.281 0.000 1.028 202 V HN 1.128 nan 8.190 nan 0.000 0.430 203 E N 2.717 123.011 120.200 0.156 0.000 2.166 203 E HA 0.192 4.600 4.350 0.096 0.000 0.279 203 E C 0.804 177.453 176.600 0.081 0.000 1.095 203 E CA 0.113 56.489 56.400 -0.039 0.000 0.888 203 E CB 1.045 30.757 29.700 0.020 0.000 1.041 203 E HN 0.771 nan 8.360 nan 0.000 0.414 204 S N 4.025 119.754 115.700 0.048 0.000 2.400 204 S HA -0.175 4.353 4.470 0.096 0.000 0.232 204 S C 1.166 175.918 174.600 0.254 0.000 1.025 204 S CA 1.140 59.512 58.200 0.286 0.000 0.993 204 S CB -0.035 63.256 63.200 0.151 0.000 0.808 204 S HN 0.619 nan 8.310 nan 0.000 0.478 205 E N 0.556 120.810 120.200 0.089 0.000 2.418 205 E HA 0.011 4.419 4.350 0.096 0.000 0.197 205 E C 0.602 177.250 176.600 0.079 0.000 1.026 205 E CA 0.597 57.026 56.400 0.048 0.000 0.862 205 E CB 0.130 29.830 29.700 -0.000 0.000 0.799 205 E HN 0.350 nan 8.360 nan 0.000 0.518 206 K N 0.343 120.848 120.400 0.175 0.000 2.934 206 K HA 0.200 4.577 4.320 0.096 0.000 0.210 206 K C -0.696 176.086 176.600 0.304 0.000 1.122 206 K CA -0.235 56.158 56.287 0.177 0.000 1.033 206 K CB 0.389 32.973 32.500 0.141 0.000 0.779 206 K HN 0.016 nan 8.250 nan 0.000 0.459 207 F N -1.155 118.831 119.950 0.061 0.000 2.741 207 F HA 0.505 5.114 4.527 0.136 0.000 0.313 207 F C -1.109 174.722 175.800 0.051 0.000 1.153 207 F CA -1.142 56.882 58.000 0.041 0.000 0.931 207 F CB 1.227 40.270 39.000 0.072 0.000 1.335 207 F HN 0.007 nan 8.300 nan 0.000 0.460 208 H N 0.419 119.294 119.070 -0.326 0.000 2.943 208 H HA 0.683 5.300 4.556 0.101 0.000 0.323 208 H C -2.080 173.106 175.328 -0.237 0.000 1.296 208 H CA -1.249 54.496 56.048 -0.504 0.000 1.155 208 H CB 1.894 31.467 29.762 -0.314 0.000 1.882 208 H HN 0.842 nan 8.280 nan 0.000 0.553 209 L N 1.257 122.396 121.223 -0.140 0.000 2.329 209 L HA 0.324 4.722 4.340 0.096 0.000 0.279 209 L C -0.754 176.170 176.870 0.090 0.000 1.014 209 L CA -0.750 54.007 54.840 -0.138 0.000 0.814 209 L CB 1.587 43.521 42.059 -0.207 0.000 1.257 209 L HN 0.503 nan 8.230 nan 0.000 0.424 210 D N 2.643 123.095 120.400 0.088 0.000 2.344 210 D HA 0.483 5.181 4.640 0.096 0.000 0.239 210 D C -0.810 175.582 176.300 0.153 0.000 1.064 210 D CA -0.124 54.031 54.000 0.259 0.000 0.829 210 D CB 2.695 43.665 40.800 0.283 0.000 1.129 210 D HN 0.010 nan 8.370 nan 0.000 0.506 211 V N 2.843 122.893 119.914 0.227 0.000 2.540 211 V HA 0.368 4.546 4.120 0.096 0.000 0.302 211 V C -0.410 175.795 176.094 0.184 0.000 1.035 211 V CA -0.779 61.587 62.300 0.111 0.000 0.873 211 V CB 2.365 34.202 31.823 0.024 0.000 0.992 211 V HN 0.399 nan 8.190 nan 0.000 0.428 212 D N 5.116 125.557 120.400 0.069 0.000 2.629 212 D HA 0.611 5.308 4.640 0.096 0.000 0.250 212 D C -0.752 175.541 176.300 -0.010 0.000 1.126 212 D CA -0.093 53.944 54.000 0.061 0.000 0.852 212 D CB 2.959 43.752 40.800 -0.012 0.000 1.335 212 D HN 0.583 nan 8.370 nan 0.000 0.518 213 I N -0.881 119.649 120.570 -0.067 0.000 2.582 213 I HA 0.714 4.942 4.170 0.096 0.000 0.292 213 I C -0.327 175.844 176.117 0.091 0.000 1.066 213 I CA -0.566 60.671 61.300 -0.106 0.000 1.053 213 I CB 2.200 39.858 38.000 -0.570 0.000 1.241 213 I HN 0.341 nan 8.210 nan 0.000 0.421 214 S N 3.885 119.754 115.700 0.281 0.000 2.724 214 S HA 0.658 5.185 4.470 0.096 0.000 0.278 214 S C -1.721 173.054 174.600 0.292 0.000 1.190 214 S CA -0.746 57.641 58.200 0.311 0.000 0.860 214 S CB 1.740 65.029 63.200 0.149 0.000 1.206 214 S HN 0.892 nan 8.310 nan 0.000 0.507 215 Y N 0.500 120.812 120.300 0.021 0.000 2.470 215 Y HA 0.714 5.321 4.550 0.095 0.000 0.341 215 Y C -1.467 174.407 175.900 -0.043 0.000 1.021 215 Y CA -0.509 57.555 58.100 -0.060 0.000 1.025 215 Y CB 1.708 40.086 38.460 -0.136 0.000 1.266 215 Y HN 0.869 nan 8.280 nan 0.000 0.448 216 K N 4.149 124.129 120.400 -0.700 0.000 2.443 216 K HA 0.262 4.640 4.320 0.096 0.000 0.252 216 K C -0.960 175.125 176.600 -0.860 0.000 0.933 216 K CA -1.072 54.875 56.287 -0.567 0.000 0.792 216 K CB 2.510 34.846 32.500 -0.273 0.000 1.185 216 K HN 0.658 nan 8.250 nan 0.000 0.425 217 E N 0.000 119.908 120.200 -0.486 0.000 2.725 217 E HA 0.000 4.408 4.350 0.096 0.000 0.291 217 E CA 0.000 56.263 56.400 -0.228 0.000 0.976 217 E CB 0.000 29.740 29.700 0.066 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440