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 2pes_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 A N 0.409 123.220 122.820 -0.015 0.000 2.574 2 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 2 A C -0.917 176.643 177.584 -0.040 0.000 1.062 2 A CA -0.691 51.334 52.037 -0.020 0.000 0.686 2 A CB 1.514 20.504 19.000 -0.015 0.000 1.285 2 A HN 1.515 nan 8.150 nan 0.000 0.403 3 V N 3.452 123.333 119.914 -0.055 0.000 2.479 3 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 3 V C 1.002 177.048 176.094 -0.081 0.000 1.031 3 V CA 0.386 62.622 62.300 -0.106 0.000 1.038 3 V CB 0.621 32.349 31.823 -0.159 0.000 0.981 3 V HN 0.959 nan 8.190 nan 0.000 0.478 4 K N 3.428 123.777 120.400 -0.085 0.000 2.276 4 K HA 0.435 4.755 4.320 -0.000 0.000 0.198 4 K C 0.476 177.037 176.600 -0.064 0.000 1.052 4 K CA 0.862 57.113 56.287 -0.060 0.000 0.984 4 K CB 0.815 33.285 32.500 -0.050 0.000 0.836 4 K HN 0.721 nan 8.250 nan 0.000 0.490 5 A N 0.687 123.449 122.820 -0.098 0.000 2.574 5 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 5 A C -1.763 175.726 177.584 -0.158 0.000 1.062 5 A CA -0.492 51.490 52.037 -0.091 0.000 0.686 5 A CB 1.905 20.864 19.000 -0.068 0.000 1.285 5 A HN 0.088 nan 8.150 nan 0.000 0.403 6 A N 1.370 124.118 122.820 -0.119 0.000 2.540 6 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 6 A C -0.652 176.955 177.584 0.039 0.000 1.056 6 A CA -0.361 51.587 52.037 -0.148 0.000 0.700 6 A CB 1.269 20.058 19.000 -0.352 0.000 1.280 6 A HN 1.823 nan 8.150 nan 0.000 0.398 7 R N 0.451 121.018 120.500 0.113 0.000 2.680 7 R HA 0.825 5.165 4.340 -0.000 0.000 0.269 7 R C -1.549 174.905 176.300 0.257 0.000 1.026 7 R CA -0.778 55.420 56.100 0.164 0.000 0.889 7 R CB 1.373 31.698 30.300 0.040 0.000 1.241 7 R HN 1.514 nan 8.270 nan 0.000 0.463 8 Y N -1.096 119.217 120.300 0.022 0.000 2.624 8 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 8 Y C -0.664 175.194 175.900 -0.070 0.000 1.155 8 Y CA -0.226 57.873 58.100 -0.003 0.000 1.046 8 Y CB 1.428 39.897 38.460 0.015 0.000 1.316 8 Y HN 1.111 nan 8.280 nan 0.000 0.457 9 G N 1.757 110.339 108.800 -0.364 0.000 2.392 9 G HA2 0.413 4.373 3.960 -0.000 0.000 0.260 9 G HA3 0.413 4.373 3.960 -0.000 0.000 0.260 9 G C -2.150 172.641 174.900 -0.181 0.000 1.226 9 G CA -1.106 43.724 45.100 -0.450 0.000 0.913 9 G HN 0.604 nan 8.290 nan 0.000 0.483 10 K N 0.401 120.695 120.400 -0.177 0.000 2.345 10 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 10 K C -1.589 174.965 176.600 -0.076 0.000 0.934 10 K CA -0.650 55.579 56.287 -0.098 0.000 0.801 10 K CB 1.895 34.337 32.500 -0.097 0.000 1.137 10 K HN 0.517 nan 8.250 nan 0.000 0.424 11 D N 1.568 121.943 120.400 -0.041 0.000 2.350 11 D HA 0.416 5.056 4.640 -0.000 0.000 0.238 11 D C -0.642 175.658 176.300 -0.000 0.000 0.989 11 D CA 0.093 54.081 54.000 -0.021 0.000 0.921 11 D CB 0.812 41.602 40.800 -0.016 0.000 1.297 11 D HN 0.620 nan 8.370 nan 0.000 0.490 12 N N 0.727 119.437 118.700 0.016 0.000 2.754 12 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 12 N C -0.890 174.652 175.510 0.053 0.000 1.093 12 N CA 0.369 53.441 53.050 0.038 0.000 0.699 12 N CB -1.319 37.186 38.487 0.030 0.000 1.016 12 N HN 0.152 nan 8.380 nan 0.000 0.552 13 V N 1.481 121.427 119.914 0.053 0.000 2.372 13 V HA 0.142 4.262 4.120 -0.000 0.000 0.261 13 V C 1.167 177.345 176.094 0.140 0.000 1.055 13 V CA -0.228 62.118 62.300 0.076 0.000 0.930 13 V CB 0.578 32.406 31.823 0.008 0.000 1.031 13 V HN 0.071 nan 8.190 nan 0.000 0.479 14 R N 3.641 124.242 120.500 0.169 0.000 2.340 14 R HA 0.627 4.967 4.340 -0.000 0.000 0.300 14 R C -0.991 175.454 176.300 0.241 0.000 1.069 14 R CA -0.383 55.828 56.100 0.184 0.000 0.984 14 R CB 1.441 31.822 30.300 0.135 0.000 1.003 14 R HN 0.503 nan 8.270 nan 0.000 0.459 15 V N 4.003 124.055 119.914 0.229 0.000 2.577 15 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 15 V C -1.236 174.992 176.094 0.225 0.000 1.042 15 V CA -1.000 61.435 62.300 0.225 0.000 0.872 15 V CB 1.518 33.456 31.823 0.192 0.000 0.998 15 V HN 0.661 nan 8.190 nan 0.000 0.423 16 Y N 4.196 124.527 120.300 0.053 0.000 2.429 16 Y HA 0.764 5.314 4.550 -0.000 0.000 0.342 16 Y C -0.438 175.467 175.900 0.009 0.000 1.004 16 Y CA -0.808 57.319 58.100 0.044 0.000 1.075 16 Y CB 1.756 40.226 38.460 0.017 0.000 1.214 16 Y HN 0.641 nan 8.280 nan 0.000 0.455 17 K N 5.264 125.403 120.400 -0.435 0.000 2.468 17 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 17 K C -2.272 174.011 176.600 -0.529 0.000 0.932 17 K CA -0.941 55.154 56.287 -0.320 0.000 0.794 17 K CB 2.277 34.696 32.500 -0.134 0.000 1.241 17 K HN 0.615 nan 8.250 nan 0.000 0.428 18 V N 4.066 123.797 119.914 -0.306 0.000 2.628 18 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 18 V C -1.178 174.931 176.094 0.025 0.000 1.045 18 V CA -0.450 61.735 62.300 -0.191 0.000 0.905 18 V CB 1.563 33.338 31.823 -0.079 0.000 0.997 18 V HN 0.881 nan 8.190 nan 0.000 0.436 19 H N 6.133 125.200 119.070 -0.006 0.000 2.481 19 H HA 0.508 5.064 4.556 0.000 0.000 0.333 19 H C -1.020 174.327 175.328 0.032 0.000 1.066 19 H CA -0.752 55.321 56.048 0.042 0.000 1.209 19 H CB 1.502 31.332 29.762 0.114 0.000 1.445 19 H HN 0.648 nan 8.280 nan 0.000 0.488 20 K N 4.541 124.643 120.400 -0.496 0.000 2.425 20 K HA 0.112 4.432 4.320 -0.000 0.000 0.259 20 K C -0.606 175.742 176.600 -0.420 0.000 0.978 20 K CA -0.746 55.359 56.287 -0.303 0.000 0.883 20 K CB 1.775 34.182 32.500 -0.154 0.000 1.110 20 K HN 0.556 nan 8.250 nan 0.000 0.436 21 D N 3.545 123.819 120.400 -0.210 0.000 2.339 21 D HA -0.040 4.600 4.640 -0.000 0.000 0.256 21 D C 0.866 177.136 176.300 -0.050 0.000 1.214 21 D CA 0.191 54.147 54.000 -0.073 0.000 0.877 21 D CB 1.025 41.869 40.800 0.073 0.000 1.111 21 D HN 0.673 nan 8.370 nan 0.000 0.478 22 E N 3.285 123.456 120.200 -0.048 0.000 2.106 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 22 E C 1.065 177.658 176.600 -0.012 0.000 0.984 22 E CA 0.849 57.229 56.400 -0.032 0.000 0.806 22 E CB 0.118 29.801 29.700 -0.029 0.000 0.750 22 E HN 0.233 nan 8.360 nan 0.000 0.458 23 K N 0.549 120.949 120.400 0.001 0.000 2.103 23 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 23 K C 2.216 178.820 176.600 0.005 0.000 1.052 23 K CA 1.871 58.161 56.287 0.006 0.000 0.945 23 K CB -0.053 32.455 32.500 0.014 0.000 0.722 23 K HN 0.400 nan 8.250 nan 0.000 0.443 24 T N -4.667 109.893 114.554 0.010 0.000 2.990 24 T HA 0.267 4.617 4.350 -0.000 0.000 0.249 24 T C 1.589 176.290 174.700 0.003 0.000 1.039 24 T CA 0.329 62.434 62.100 0.008 0.000 1.036 24 T CB 0.600 69.479 68.868 0.018 0.000 0.994 24 T HN 0.252 nan 8.240 nan 0.000 0.489 25 G N 1.128 109.932 108.800 0.006 0.000 2.179 25 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 25 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 25 G C 0.101 175.022 174.900 0.035 0.000 0.977 25 G CA 0.016 45.124 45.100 0.014 0.000 0.641 25 G HN 0.736 nan 8.290 nan 0.000 0.533 26 V N 1.973 121.908 119.914 0.034 0.000 2.508 26 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 26 V C 0.642 176.798 176.094 0.103 0.000 1.041 26 V CA 0.264 62.599 62.300 0.057 0.000 1.016 26 V CB 1.356 33.212 31.823 0.055 0.000 0.984 26 V HN 0.473 nan 8.190 nan 0.000 0.478 27 Q N 2.739 122.632 119.800 0.156 0.000 2.306 27 Q HA 0.617 4.957 4.340 -0.000 0.000 0.265 27 Q C -0.760 175.410 176.000 0.284 0.000 1.022 27 Q CA -0.610 55.308 55.803 0.193 0.000 0.853 27 Q CB 2.338 31.203 28.738 0.211 0.000 1.327 27 Q HN 0.731 nan 8.270 nan 0.000 0.449 28 T N 1.049 115.696 114.554 0.156 0.000 2.881 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 28 T C -0.545 173.884 174.700 -0.452 0.000 1.000 28 T CA -0.691 61.381 62.100 -0.047 0.000 0.978 28 T CB 1.366 70.217 68.868 -0.028 0.000 0.997 28 T HN 0.467 nan 8.240 nan 0.000 0.443 29 V N 1.019 120.391 119.914 -0.902 0.000 2.769 29 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 29 V C -1.762 173.687 176.094 -1.076 0.000 1.058 29 V CA -1.009 60.685 62.300 -1.010 0.000 0.952 29 V CB 1.266 32.436 31.823 -1.088 0.000 1.019 29 V HN 0.829 nan 8.190 nan 0.000 0.445 30 Y N 0.948 121.015 120.300 -0.387 0.000 2.442 30 Y HA 0.775 5.325 4.550 -0.000 0.000 0.344 30 Y C -0.085 175.756 175.900 -0.097 0.000 0.976 30 Y CA -0.592 57.396 58.100 -0.187 0.000 1.040 30 Y CB 2.176 40.501 38.460 -0.226 0.000 1.228 30 Y HN 0.883 nan 8.280 nan 0.000 0.451 31 E N 4.784 125.127 120.200 0.238 0.000 2.292 31 E HA 0.732 5.082 4.350 -0.000 0.000 0.272 31 E C -1.411 175.340 176.600 0.252 0.000 0.881 31 E CA -0.890 55.693 56.400 0.306 0.000 0.754 31 E CB 1.686 31.701 29.700 0.526 0.000 1.201 31 E HN 0.739 nan 8.360 nan 0.000 0.425 32 M N 0.632 120.374 119.600 0.236 0.000 2.569 32 M HA 0.573 5.053 4.480 -0.000 0.000 0.279 32 M C -1.473 174.947 176.300 0.200 0.000 1.253 32 M CA -0.766 54.605 55.300 0.118 0.000 0.867 32 M CB 2.379 34.976 32.600 -0.005 0.000 1.727 32 M HN 0.213 nan 8.290 nan 0.000 0.467 33 T N 1.831 116.471 114.554 0.144 0.000 2.792 33 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 33 T C -0.751 173.998 174.700 0.082 0.000 0.990 33 T CA -0.537 61.661 62.100 0.163 0.000 0.960 33 T CB 1.711 70.715 68.868 0.226 0.000 0.939 33 T HN 0.508 nan 8.240 nan 0.000 0.439 34 V N 2.242 122.208 119.914 0.087 0.000 2.628 34 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 34 V C -0.222 175.890 176.094 0.029 0.000 1.045 34 V CA -0.878 61.463 62.300 0.069 0.000 0.905 34 V CB 1.831 33.724 31.823 0.118 0.000 0.997 34 V HN 1.075 nan 8.190 nan 0.000 0.436 35 C N 5.065 124.367 119.300 0.004 0.000 2.441 35 C HA 0.861 5.321 4.460 -0.000 0.000 0.318 35 C C -0.709 174.249 174.990 -0.054 0.000 1.222 35 C CA -0.152 58.849 59.018 -0.029 0.000 1.474 35 C CB 0.809 28.532 27.740 -0.028 0.000 2.125 35 C HN 0.731 nan 8.230 nan 0.000 0.479 36 V N 7.288 127.138 119.914 -0.106 0.000 2.483 36 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 36 V C -0.475 175.468 176.094 -0.253 0.000 1.027 36 V CA -0.315 61.880 62.300 -0.174 0.000 0.855 36 V CB 1.575 33.257 31.823 -0.235 0.000 0.995 36 V HN 0.799 nan 8.190 nan 0.000 0.424 37 L N 5.825 126.927 121.223 -0.202 0.000 2.341 37 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 37 L C -0.753 175.985 176.870 -0.220 0.000 1.005 37 L CA -0.524 54.180 54.840 -0.227 0.000 0.818 37 L CB 1.976 43.977 42.059 -0.097 0.000 1.259 37 L HN 0.394 nan 8.230 nan 0.000 0.418 38 L N 2.445 123.440 121.223 -0.380 0.000 2.331 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 38 L C -0.348 176.489 176.870 -0.055 0.000 1.022 38 L CA -0.654 54.012 54.840 -0.289 0.000 0.812 38 L CB 1.964 43.735 42.059 -0.481 0.000 1.257 38 L HN 0.609 nan 8.230 nan 0.000 0.435 39 E N 0.431 120.636 120.200 0.008 0.000 2.312 39 E HA 0.799 5.149 4.350 -0.000 0.000 0.267 39 E C -0.351 176.272 176.600 0.040 0.000 0.894 39 E CA -0.683 55.769 56.400 0.085 0.000 0.773 39 E CB 2.855 32.636 29.700 0.136 0.000 1.241 39 E HN 0.782 nan 8.360 nan 0.000 0.432 40 G N 0.863 109.715 108.800 0.086 0.000 2.452 40 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.224 40 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.224 40 G C -1.287 173.712 174.900 0.165 0.000 1.208 40 G CA -0.875 44.274 45.100 0.082 0.000 0.946 40 G HN 0.430 nan 8.290 nan 0.000 0.481 41 E N 1.254 121.559 120.200 0.175 0.000 2.148 41 E HA 0.294 4.644 4.350 -0.000 0.000 0.308 41 E C 0.938 177.671 176.600 0.222 0.000 1.278 41 E CA 0.053 56.584 56.400 0.218 0.000 1.368 41 E CB -0.274 29.577 29.700 0.252 0.000 1.229 41 E HN 0.491 nan 8.360 nan 0.000 0.494 42 I N -2.523 118.160 120.570 0.188 0.000 4.240 42 I HA 0.171 4.341 4.170 -0.000 0.000 0.331 42 I C 0.768 177.015 176.117 0.215 0.000 1.381 42 I CA -0.297 61.114 61.300 0.185 0.000 1.136 42 I CB 0.448 38.564 38.000 0.193 0.000 1.137 42 I HN -0.073 nan 8.210 nan 0.000 0.411 43 E N 2.159 122.467 120.200 0.180 0.000 2.130 43 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 43 E C 2.173 178.888 176.600 0.191 0.000 0.998 43 E CA 2.403 58.910 56.400 0.179 0.000 0.806 43 E CB -0.796 28.948 29.700 0.073 0.000 0.738 43 E HN 0.711 nan 8.360 nan 0.000 0.459 44 T N -1.416 113.203 114.554 0.107 0.000 3.007 44 T HA -0.136 4.213 4.350 -0.000 0.000 0.270 44 T C 1.933 176.646 174.700 0.021 0.000 1.107 44 T CA 1.067 63.202 62.100 0.058 0.000 1.118 44 T CB -0.461 68.421 68.868 0.024 0.000 0.889 44 T HN 0.251 nan 8.240 nan 0.000 0.506 45 S N 0.617 116.309 115.700 -0.014 0.000 2.399 45 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 45 S C 1.744 176.216 174.600 -0.213 0.000 1.022 45 S CA 0.569 58.667 58.200 -0.171 0.000 0.983 45 S CB -0.916 62.077 63.200 -0.345 0.000 0.803 45 S HN 0.645 nan 8.310 nan 0.000 0.480 46 Y N 2.605 122.867 120.300 -0.064 0.000 2.231 46 Y HA 0.040 4.590 4.550 0.000 0.000 0.294 46 Y C 3.326 179.205 175.900 -0.034 0.000 1.120 46 Y CA 1.315 59.386 58.100 -0.048 0.000 1.141 46 Y CB -0.844 37.594 38.460 -0.037 0.000 1.022 46 Y HN 0.524 nan 8.280 nan 0.000 0.523 47 T N -3.105 111.533 114.554 0.140 0.000 3.035 47 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 47 T C 1.200 175.919 174.700 0.032 0.000 1.078 47 T CA 0.640 62.783 62.100 0.073 0.000 1.132 47 T CB 0.109 69.012 68.868 0.059 0.000 0.900 47 T HN -0.030 nan 8.240 nan 0.000 0.480 48 K N 0.690 121.100 120.400 0.017 0.000 2.501 48 K HA 0.623 4.943 4.320 -0.000 0.000 0.204 48 K C 0.817 177.404 176.600 -0.021 0.000 1.067 48 K CA 0.333 56.619 56.287 -0.002 0.000 1.060 48 K CB 0.663 33.163 32.500 -0.001 0.000 0.873 48 K HN 0.403 nan 8.250 nan 0.000 0.540 49 A N 2.190 124.988 122.820 -0.036 0.000 2.783 49 A HA -0.219 4.101 4.320 -0.000 0.000 0.292 49 A C -0.020 177.524 177.584 -0.065 0.000 1.495 49 A CA 1.242 53.242 52.037 -0.061 0.000 0.787 49 A CB -1.982 16.989 19.000 -0.048 0.000 1.017 49 A HN 0.375 nan 8.150 nan 0.000 0.516 50 D N -0.082 120.279 120.400 -0.065 0.000 2.453 50 D HA 0.351 4.991 4.640 -0.000 0.000 0.223 50 D C 0.905 177.150 176.300 -0.090 0.000 1.183 50 D CA -0.355 53.607 54.000 -0.062 0.000 0.933 50 D CB -0.005 40.769 40.800 -0.043 0.000 1.038 50 D HN 0.261 nan 8.370 nan 0.000 0.513 51 N N 1.247 119.892 118.700 -0.092 0.000 2.515 51 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 51 N C 1.651 177.107 175.510 -0.090 0.000 1.109 51 N CA 0.397 53.381 53.050 -0.110 0.000 0.903 51 N CB 0.088 38.516 38.487 -0.098 0.000 0.969 51 N HN 0.490 nan 8.380 nan 0.000 0.450 52 S N -0.136 115.518 115.700 -0.077 0.000 2.442 52 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 52 S C 1.843 176.379 174.600 -0.106 0.000 1.007 52 S CA 1.101 59.255 58.200 -0.076 0.000 0.965 52 S CB -0.583 62.574 63.200 -0.072 0.000 0.773 52 S HN 0.175 nan 8.310 nan 0.000 0.504 53 V N -1.356 118.492 119.914 -0.110 0.000 3.649 53 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 53 V C 0.621 176.755 176.094 0.068 0.000 1.281 53 V CA -0.250 61.988 62.300 -0.103 0.000 1.143 53 V CB -0.956 30.841 31.823 -0.044 0.000 0.892 53 V HN 0.474 nan 8.190 nan 0.000 0.441 54 I N 1.584 122.125 120.570 -0.048 0.000 2.312 54 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 54 I C -0.198 175.921 176.117 0.003 0.000 1.031 54 I CA -0.528 60.719 61.300 -0.088 0.000 1.293 54 I CB 1.592 39.450 38.000 -0.236 0.000 1.403 54 I HN -0.071 nan 8.210 nan 0.000 0.484 55 V N 7.302 127.249 119.914 0.056 0.000 2.387 55 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 55 V C 0.996 177.142 176.094 0.087 0.000 1.054 55 V CA -0.496 61.785 62.300 -0.031 0.000 0.967 55 V CB 0.545 32.191 31.823 -0.295 0.000 1.036 55 V HN 0.870 nan 8.190 nan 0.000 0.481 56 A N 4.450 127.305 122.820 0.059 0.000 2.555 56 A HA 0.213 4.533 4.320 -0.000 0.000 0.233 56 A C 1.748 179.380 177.584 0.081 0.000 1.060 56 A CA 0.577 52.658 52.037 0.073 0.000 0.759 56 A CB 0.118 19.140 19.000 0.038 0.000 0.995 56 A HN 1.089 nan 8.150 nan 0.000 0.506 57 T N -0.774 113.836 114.554 0.094 0.000 2.833 57 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 57 T C 1.249 175.946 174.700 -0.005 0.000 1.054 57 T CA 1.940 64.055 62.100 0.025 0.000 1.135 57 T CB -0.464 68.425 68.868 0.035 0.000 0.869 57 T HN 0.733 nan 8.240 nan 0.000 0.466 58 D N 1.304 121.713 120.400 0.014 0.000 2.149 58 D HA -0.098 4.541 4.640 -0.000 0.000 0.198 58 D C 2.209 178.518 176.300 0.014 0.000 0.990 58 D CA 1.404 55.410 54.000 0.010 0.000 0.839 58 D CB -0.280 40.534 40.800 0.024 0.000 0.948 58 D HN 0.457 nan 8.370 nan 0.000 0.460 59 S N -0.516 115.208 115.700 0.040 0.000 2.383 59 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 59 S C 2.077 176.735 174.600 0.097 0.000 1.026 59 S CA 0.522 58.767 58.200 0.074 0.000 0.981 59 S CB -0.229 63.033 63.200 0.104 0.000 0.818 59 S HN 0.351 nan 8.310 nan 0.000 0.472 60 I N 1.749 122.359 120.570 0.068 0.000 2.208 60 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 60 I C 2.588 178.714 176.117 0.015 0.000 1.097 60 I CA 1.282 62.634 61.300 0.086 0.000 1.363 60 I CB -0.319 37.594 38.000 -0.144 0.000 1.051 60 I HN 0.268 nan 8.210 nan 0.000 0.413 61 K N 1.148 121.492 120.400 -0.092 0.000 2.032 61 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 61 K C 1.937 178.296 176.600 -0.401 0.000 1.048 61 K CA 1.890 58.016 56.287 -0.269 0.000 0.927 61 K CB -0.093 32.266 32.500 -0.235 0.000 0.712 61 K HN 0.266 nan 8.250 nan 0.000 0.441 62 N N 0.289 118.891 118.700 -0.164 0.000 2.104 62 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 62 N C 1.691 177.184 175.510 -0.028 0.000 1.024 62 N CA 1.845 54.867 53.050 -0.047 0.000 0.853 62 N CB -0.753 37.764 38.487 0.050 0.000 1.008 62 N HN 0.272 nan 8.380 nan 0.000 0.424 63 T N 1.633 116.172 114.554 -0.024 0.000 2.788 63 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 63 T C 2.104 176.754 174.700 -0.084 0.000 1.044 63 T CA 0.587 62.634 62.100 -0.088 0.000 1.139 63 T CB -0.136 68.679 68.868 -0.089 0.000 0.867 63 T HN 0.193 nan 8.240 nan 0.000 0.454 64 I N 0.002 120.545 120.570 -0.045 0.000 2.179 64 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 64 I C 2.216 178.428 176.117 0.159 0.000 1.088 64 I CA 1.403 62.723 61.300 0.033 0.000 1.357 64 I CB -0.413 37.573 38.000 -0.023 0.000 1.051 64 I HN 0.197 nan 8.210 nan 0.000 0.409 65 Y N 0.683 121.033 120.300 0.084 0.000 2.145 65 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 65 Y C 2.440 178.365 175.900 0.041 0.000 1.145 65 Y CA 0.965 59.103 58.100 0.064 0.000 1.148 65 Y CB -1.022 37.467 38.460 0.048 0.000 0.981 65 Y HN 0.106 nan 8.280 nan 0.000 0.507 66 I N -0.700 119.972 120.570 0.170 0.000 2.226 66 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 66 I C 2.173 178.312 176.117 0.036 0.000 1.100 66 I CA 1.780 63.120 61.300 0.067 0.000 1.374 66 I CB -0.639 37.362 38.000 0.002 0.000 1.057 66 I HN 0.173 nan 8.210 nan 0.000 0.413 67 T N 0.745 115.311 114.554 0.019 0.000 2.746 67 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 67 T C 2.069 176.908 174.700 0.233 0.000 1.039 67 T CA 1.435 63.563 62.100 0.046 0.000 1.142 67 T CB -0.380 68.440 68.868 -0.081 0.000 0.866 67 T HN 0.476 nan 8.240 nan 0.000 0.444 68 A N 1.545 124.542 122.820 0.294 0.000 1.972 68 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 68 A C 2.189 179.789 177.584 0.028 0.000 1.169 68 A CA 2.021 54.120 52.037 0.104 0.000 0.635 68 A CB -0.482 18.529 19.000 0.019 0.000 0.810 68 A HN 0.390 nan 8.150 nan 0.000 0.446 69 K N 0.013 120.446 120.400 0.055 0.000 2.103 69 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 69 K C 1.839 178.449 176.600 0.016 0.000 1.052 69 K CA 1.734 58.036 56.287 0.026 0.000 0.945 69 K CB -0.216 32.303 32.500 0.033 0.000 0.722 69 K HN 0.590 nan 8.250 nan 0.000 0.443 70 Q N -0.186 119.629 119.800 0.024 0.000 2.319 70 Q HA 0.162 4.502 4.340 -0.000 0.000 0.202 70 Q C -0.417 175.590 176.000 0.012 0.000 0.896 70 Q CA 0.050 55.860 55.803 0.010 0.000 0.942 70 Q CB 0.521 29.257 28.738 -0.002 0.000 1.083 70 Q HN 0.251 nan 8.270 nan 0.000 0.510 71 N N 0.767 119.484 118.700 0.028 0.000 2.525 71 N HA 0.345 5.085 4.740 -0.000 0.000 0.270 71 N C -2.915 172.586 175.510 -0.014 0.000 1.321 71 N CA -1.442 51.626 53.050 0.030 0.000 0.797 71 N CB 2.069 40.611 38.487 0.092 0.000 1.529 71 N HN -0.167 nan 8.380 nan 0.000 0.491 72 P HA 0.042 nan 4.420 nan 0.000 0.271 72 P C 0.873 178.056 177.300 -0.196 0.000 1.216 72 P CA -0.180 62.830 63.100 -0.151 0.000 0.776 72 P CB 0.784 32.402 31.700 -0.136 0.000 0.881 73 V N -0.682 118.960 119.914 -0.454 0.000 3.647 73 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 73 V C 0.704 176.515 176.094 -0.473 0.000 1.314 73 V CA 0.562 62.459 62.300 -0.671 0.000 1.125 73 V CB -0.452 30.855 31.823 -0.860 0.000 0.907 73 V HN 0.603 nan 8.190 nan 0.000 0.434 74 T N 2.216 116.519 114.554 -0.419 0.000 2.876 74 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 74 T C -2.933 171.671 174.700 -0.159 0.000 1.014 74 T CA -1.594 60.330 62.100 -0.293 0.000 0.986 74 T CB 2.077 70.728 68.868 -0.363 0.000 1.021 74 T HN 0.319 nan 8.240 nan 0.000 0.458 75 P HA 0.288 nan 4.420 nan 0.000 0.274 75 P C -2.167 175.050 177.300 -0.138 0.000 1.237 75 P CA -1.391 61.654 63.100 -0.090 0.000 0.793 75 P CB 0.423 32.127 31.700 0.007 0.000 0.977 76 P HA -0.156 nan 4.420 nan 0.000 0.219 76 P C 1.080 178.282 177.300 -0.164 0.000 1.146 76 P CA 1.429 64.467 63.100 -0.104 0.000 0.808 76 P CB 0.166 31.798 31.700 -0.112 0.000 0.779 77 E N -0.203 119.782 120.200 -0.358 0.000 2.118 77 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 77 E C 1.990 178.283 176.600 -0.512 0.000 0.992 77 E CA 0.830 56.865 56.400 -0.609 0.000 0.804 77 E CB -1.063 27.782 29.700 -1.425 0.000 0.741 77 E HN 0.166 nan 8.360 nan 0.000 0.458 78 L N -0.384 120.599 121.223 -0.400 0.000 2.023 78 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 78 L C 2.005 178.801 176.870 -0.123 0.000 1.073 78 L CA 1.502 56.207 54.840 -0.225 0.000 0.745 78 L CB -0.612 41.374 42.059 -0.121 0.000 0.900 78 L HN 0.126 nan 8.230 nan 0.000 0.435 79 F N 0.689 120.520 119.950 -0.198 0.000 2.095 79 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 79 F C 2.196 177.921 175.800 -0.124 0.000 1.104 79 F CA 1.778 59.687 58.000 -0.152 0.000 1.232 79 F CB -1.022 37.888 39.000 -0.150 0.000 0.987 79 F HN 0.150 nan 8.300 nan 0.000 0.475 80 G N -1.033 107.643 108.800 -0.207 0.000 2.422 80 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 80 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 80 G C 1.811 176.568 174.900 -0.238 0.000 1.146 80 G CA 1.013 45.966 45.100 -0.244 0.000 0.769 80 G HN 0.443 nan 8.290 nan 0.000 0.547 81 S N 0.408 115.978 115.700 -0.217 0.000 2.368 81 S HA -0.005 4.464 4.470 -0.000 0.000 0.224 81 S C 2.278 176.778 174.600 -0.167 0.000 1.029 81 S CA 0.753 58.850 58.200 -0.172 0.000 0.988 81 S CB -0.187 62.903 63.200 -0.183 0.000 0.838 81 S HN 0.388 nan 8.310 nan 0.000 0.462 82 I N 1.069 121.514 120.570 -0.209 0.000 2.163 82 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 82 I C 2.313 178.295 176.117 -0.225 0.000 1.085 82 I CA 0.853 62.035 61.300 -0.196 0.000 1.347 82 I CB -0.344 37.542 38.000 -0.189 0.000 1.044 82 I HN 0.231 nan 8.210 nan 0.000 0.408 83 L N 1.187 122.187 121.223 -0.372 0.000 2.012 83 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 83 L C 2.393 179.250 176.870 -0.022 0.000 1.073 83 L CA 2.317 56.977 54.840 -0.301 0.000 0.748 83 L CB -1.418 40.365 42.059 -0.459 0.000 0.891 83 L HN 0.226 nan 8.230 nan 0.000 0.431 84 G N -2.375 106.412 108.800 -0.022 0.000 2.418 84 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 84 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 84 G C 1.465 176.402 174.900 0.062 0.000 1.158 84 G CA 1.157 46.296 45.100 0.064 0.000 0.771 84 G HN 0.423 nan 8.290 nan 0.000 0.545 85 T N -0.073 114.472 114.554 -0.015 0.000 2.788 85 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 85 T C 2.005 176.675 174.700 -0.050 0.000 1.044 85 T CA 1.569 63.650 62.100 -0.031 0.000 1.139 85 T CB -0.328 68.508 68.868 -0.052 0.000 0.867 85 T HN 0.606 nan 8.240 nan 0.000 0.454 86 H N 0.512 119.478 119.070 -0.173 0.000 2.319 86 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 86 H C 1.752 176.925 175.328 -0.258 0.000 1.097 86 H CA 1.810 57.688 56.048 -0.285 0.000 1.285 86 H CB -0.526 28.951 29.762 -0.475 0.000 1.368 86 H HN 0.360 nan 8.280 nan 0.000 0.495 87 F N 0.374 120.292 119.950 -0.054 0.000 2.186 87 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 87 F C 2.524 178.291 175.800 -0.055 0.000 1.090 87 F CA 1.352 59.349 58.000 -0.005 0.000 1.307 87 F CB -0.412 38.624 39.000 0.060 0.000 1.019 87 F HN 0.364 nan 8.300 nan 0.000 0.489 88 I N -2.374 118.242 120.570 0.076 0.000 2.617 88 I HA -0.058 4.112 4.170 -0.000 0.000 0.256 88 I C 1.747 177.839 176.117 -0.042 0.000 1.167 88 I CA 1.315 62.627 61.300 0.019 0.000 1.469 88 I CB -0.549 37.462 38.000 0.018 0.000 1.098 88 I HN 0.093 nan 8.210 nan 0.000 0.436 89 E N 1.536 121.664 120.200 -0.119 0.000 2.122 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 89 E C 1.897 178.345 176.600 -0.253 0.000 0.977 89 E CA 0.696 57.002 56.400 -0.157 0.000 0.820 89 E CB 0.048 29.654 29.700 -0.158 0.000 0.770 89 E HN 0.303 nan 8.360 nan 0.000 0.462 90 K N 0.369 120.494 120.400 -0.459 0.000 2.103 90 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 90 K C -0.277 175.906 176.600 -0.695 0.000 1.052 90 K CA 0.976 56.838 56.287 -0.709 0.000 0.945 90 K CB 0.053 31.828 32.500 -1.209 0.000 0.722 90 K HN -0.008 nan 8.250 nan 0.000 0.443 91 Y N 0.921 121.163 120.300 -0.097 0.000 2.345 91 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 91 Y C 0.572 176.452 175.900 -0.034 0.000 0.959 91 Y CA -1.057 57.033 58.100 -0.017 0.000 1.204 91 Y CB 1.374 39.811 38.460 -0.039 0.000 1.135 91 Y HN -0.048 nan 8.280 nan 0.000 0.477 92 N N 1.186 119.986 118.700 0.167 0.000 2.205 92 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 92 N C 1.641 177.199 175.510 0.080 0.000 1.015 92 N CA 1.514 54.636 53.050 0.120 0.000 0.862 92 N CB -0.186 38.376 38.487 0.125 0.000 0.986 92 N HN 0.776 nan 8.380 nan 0.000 0.429 93 H N -0.924 118.106 119.070 -0.066 0.000 2.539 93 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 93 H C 0.074 175.091 175.328 -0.518 0.000 0.982 93 H CA -0.159 55.755 56.048 -0.223 0.000 1.146 93 H CB 0.115 29.851 29.762 -0.044 0.000 1.382 93 H HN -0.023 nan 8.280 nan 0.000 0.577 94 I N 3.076 123.198 120.570 -0.747 0.000 2.325 94 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 94 I C 0.563 176.401 176.117 -0.465 0.000 1.019 94 I CA -0.346 60.616 61.300 -0.564 0.000 1.302 94 I CB 1.012 38.826 38.000 -0.311 0.000 1.401 94 I HN 0.308 nan 8.210 nan 0.000 0.485 95 H N 4.481 123.529 119.070 -0.035 0.000 2.874 95 H HA 0.512 5.068 4.556 -0.000 0.000 0.264 95 H C 0.306 175.612 175.328 -0.037 0.000 1.007 95 H CA 0.058 56.097 56.048 -0.015 0.000 1.207 95 H CB 1.326 31.091 29.762 0.006 0.000 1.487 95 H HN 0.629 nan 8.280 nan 0.000 0.505 96 A N 0.681 123.506 122.820 0.009 0.000 2.549 96 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 96 A C -1.197 176.257 177.584 -0.218 0.000 1.061 96 A CA -0.152 51.816 52.037 -0.115 0.000 0.690 96 A CB 1.558 20.493 19.000 -0.108 0.000 1.287 96 A HN 0.197 nan 8.150 nan 0.000 0.402 97 A N 1.818 124.438 122.820 -0.333 0.000 2.374 97 A HA 0.759 5.079 4.320 -0.000 0.000 0.305 97 A C -1.147 176.170 177.584 -0.445 0.000 1.053 97 A CA -0.512 51.345 52.037 -0.300 0.000 0.726 97 A CB 0.878 19.816 19.000 -0.102 0.000 1.229 97 A HN 0.829 nan 8.150 nan 0.000 0.431 98 H N 1.816 120.826 119.070 -0.100 0.000 2.587 98 H HA 0.485 5.041 4.556 -0.000 0.000 0.325 98 H C -1.181 174.092 175.328 -0.092 0.000 1.012 98 H CA -0.372 55.629 56.048 -0.078 0.000 1.213 98 H CB 1.667 31.384 29.762 -0.075 0.000 1.431 98 H HN 0.344 nan 8.280 nan 0.000 0.492 99 V N 3.915 123.835 119.914 0.011 0.000 2.444 99 V HA 0.161 4.281 4.120 -0.000 0.000 0.294 99 V C 0.083 176.168 176.094 -0.016 0.000 1.022 99 V CA -0.857 61.428 62.300 -0.024 0.000 0.850 99 V CB 1.848 33.637 31.823 -0.056 0.000 0.992 99 V HN 0.657 nan 8.190 nan 0.000 0.426 100 N N 4.216 122.906 118.700 -0.017 0.000 2.372 100 N HA 0.706 5.446 4.740 -0.000 0.000 0.291 100 N C -1.252 174.249 175.510 -0.015 0.000 1.024 100 N CA -0.409 52.628 53.050 -0.022 0.000 0.873 100 N CB 1.312 39.785 38.487 -0.025 0.000 1.206 100 N HN 0.641 nan 8.380 nan 0.000 0.486 101 I N 2.759 123.312 120.570 -0.028 0.000 2.498 101 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 101 I C -0.869 175.201 176.117 -0.078 0.000 1.032 101 I CA -1.116 60.170 61.300 -0.023 0.000 1.073 101 I CB 2.072 40.076 38.000 0.008 0.000 1.251 101 I HN 0.165 nan 8.210 nan 0.000 0.426 102 V N 5.037 124.884 119.914 -0.113 0.000 2.384 102 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 102 V C -0.327 175.531 176.094 -0.394 0.000 1.020 102 V CA -0.517 61.650 62.300 -0.222 0.000 0.850 102 V CB 1.533 33.234 31.823 -0.204 0.000 0.987 102 V HN 0.805 nan 8.190 nan 0.000 0.436 103 C N 5.365 124.446 119.300 -0.364 0.000 2.307 103 C HA 0.529 4.989 4.460 -0.000 0.000 0.340 103 C C 0.256 174.978 174.990 -0.447 0.000 1.275 103 C CA -0.776 58.031 59.018 -0.352 0.000 1.811 103 C CB -0.458 27.150 27.740 -0.220 0.000 2.372 103 C HN 0.780 nan 8.230 nan 0.000 0.531 104 H N 1.720 120.730 119.070 -0.100 0.000 2.472 104 H HA 0.362 4.918 4.556 -0.000 0.000 0.335 104 H C 0.037 175.211 175.328 -0.257 0.000 1.136 104 H CA -0.207 55.725 56.048 -0.193 0.000 1.264 104 H CB 0.934 30.548 29.762 -0.246 0.000 1.486 104 H HN 0.532 nan 8.280 nan 0.000 0.517 105 R N 1.766 122.162 120.500 -0.174 0.000 2.298 105 R HA 0.097 4.437 4.340 -0.000 0.000 0.310 105 R C -0.650 175.473 176.300 -0.295 0.000 1.068 105 R CA 0.106 56.114 56.100 -0.152 0.000 0.957 105 R CB 0.646 30.909 30.300 -0.062 0.000 1.003 105 R HN 0.553 nan 8.270 nan 0.000 0.454 106 W N 2.255 123.569 121.300 0.023 0.000 2.485 106 W HA 0.207 4.867 4.660 0.000 0.000 0.297 106 W C -0.501 176.091 176.519 0.122 0.000 0.999 106 W CA -0.687 56.679 57.345 0.035 0.000 1.512 106 W CB 1.989 31.361 29.460 -0.147 0.000 1.322 106 W HN 0.385 nan 8.180 nan 0.000 0.419 107 T N 3.010 117.819 114.554 0.425 0.000 2.845 107 T HA 0.261 4.611 4.350 -0.000 0.000 0.288 107 T C 0.289 175.213 174.700 0.373 0.000 0.980 107 T CA -0.652 61.644 62.100 0.326 0.000 1.071 107 T CB 0.982 69.973 68.868 0.205 0.000 0.941 107 T HN 0.251 nan 8.240 nan 0.000 0.487 108 R N 3.196 123.874 120.500 0.297 0.000 2.538 108 R HA 0.131 4.471 4.340 -0.000 0.000 0.282 108 R C 0.252 176.549 176.300 -0.004 0.000 1.009 108 R CA 0.012 56.145 56.100 0.055 0.000 1.063 108 R CB 0.227 30.543 30.300 0.026 0.000 0.945 108 R HN 0.616 nan 8.270 nan 0.000 0.414 109 M N 2.993 122.528 119.600 -0.108 0.000 2.238 109 M HA 0.026 4.506 4.480 -0.000 0.000 0.347 109 M C -0.364 175.917 176.300 -0.032 0.000 1.173 109 M CA 0.565 55.831 55.300 -0.057 0.000 1.147 109 M CB 0.722 33.253 32.600 -0.116 0.000 1.547 109 M HN 0.439 nan 8.290 nan 0.000 0.455 110 D N 3.823 124.219 120.400 -0.008 0.000 2.392 110 D HA 0.364 5.004 4.640 -0.000 0.000 0.228 110 D C -0.725 175.573 176.300 -0.003 0.000 1.074 110 D CA -0.138 53.863 54.000 0.000 0.000 0.838 110 D CB 1.324 42.130 40.800 0.010 0.000 1.067 110 D HN 0.266 nan 8.370 nan 0.000 0.511 111 I N 2.270 122.843 120.570 0.004 0.000 2.355 111 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 111 I C 0.243 176.364 176.117 0.007 0.000 0.999 111 I CA -0.467 60.834 61.300 0.002 0.000 1.163 111 I CB 1.218 39.225 38.000 0.012 0.000 1.316 111 I HN 0.309 nan 8.210 nan 0.000 0.454 112 D N 5.197 125.598 120.400 0.002 0.000 2.723 112 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 112 D C 1.251 177.553 176.300 0.002 0.000 1.138 112 D CA 1.433 55.434 54.000 0.002 0.000 0.676 112 D CB -0.995 39.806 40.800 0.002 0.000 1.069 112 D HN 1.130 nan 8.370 nan 0.000 0.430 113 G N -0.393 108.408 108.800 0.003 0.000 2.166 113 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 113 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 113 G C 0.258 175.158 174.900 0.001 0.000 0.986 113 G CA 0.821 45.923 45.100 0.004 0.000 0.683 113 G HN 0.524 nan 8.290 nan 0.000 0.527 114 K N 0.586 120.984 120.400 -0.003 0.000 2.376 114 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 114 K C -2.874 173.716 176.600 -0.016 0.000 0.939 114 K CA -2.272 54.007 56.287 -0.013 0.000 0.809 114 K CB 2.264 34.752 32.500 -0.021 0.000 1.121 114 K HN -0.076 nan 8.250 nan 0.000 0.425 115 P HA 0.009 nan 4.420 nan 0.000 0.266 115 P C -0.757 176.498 177.300 -0.076 0.000 1.215 115 P CA 0.078 63.158 63.100 -0.033 0.000 0.763 115 P CB 0.199 31.885 31.700 -0.025 0.000 0.806 116 H N 6.695 125.657 119.070 -0.179 0.000 2.683 116 H HA 0.091 4.647 4.556 -0.000 0.000 0.339 116 H C -1.298 173.844 175.328 -0.311 0.000 1.081 116 H CA -1.631 54.262 56.048 -0.259 0.000 1.432 116 H CB 1.161 30.732 29.762 -0.319 0.000 1.462 116 H HN 0.298 nan 8.280 nan 0.000 0.557 117 P HA -0.090 nan 4.420 nan 0.000 0.226 117 P C 0.314 177.550 177.300 -0.106 0.000 1.153 117 P CA 1.422 64.340 63.100 -0.303 0.000 0.777 117 P CB 0.233 31.767 31.700 -0.276 0.000 0.794 118 H N -4.169 114.896 119.070 -0.008 0.000 3.192 118 H HA 0.461 5.017 4.556 -0.000 0.000 0.247 118 H C -0.893 174.356 175.328 -0.132 0.000 1.203 118 H CA -0.343 55.715 56.048 0.016 0.000 0.973 118 H CB -0.119 29.712 29.762 0.114 0.000 2.500 118 H HN -0.167 nan 8.280 nan 0.000 0.678 119 S N 0.799 116.193 115.700 -0.511 0.000 2.538 119 S HA 0.677 5.147 4.470 -0.000 0.000 0.288 119 S C -1.551 172.547 174.600 -0.836 0.000 1.108 119 S CA -0.418 57.479 58.200 -0.506 0.000 0.971 119 S CB 1.091 63.972 63.200 -0.530 0.000 1.041 119 S HN 0.284 nan 8.310 nan 0.000 0.483 120 F N 2.662 122.595 119.950 -0.029 0.000 2.599 120 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 120 F C -0.226 175.691 175.800 0.195 0.000 1.076 120 F CA -0.851 57.192 58.000 0.072 0.000 0.937 120 F CB 1.562 40.581 39.000 0.032 0.000 1.282 120 F HN 0.460 nan 8.300 nan 0.000 0.460 121 I N 1.484 122.345 120.570 0.484 0.000 2.608 121 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 121 I C -0.707 175.649 176.117 0.398 0.000 1.049 121 I CA -1.083 60.465 61.300 0.414 0.000 1.063 121 I CB 1.694 39.816 38.000 0.204 0.000 1.248 121 I HN 0.638 nan 8.210 nan 0.000 0.424 122 R N 5.385 126.019 120.500 0.223 0.000 2.429 122 R HA 0.124 4.464 4.340 -0.000 0.000 0.302 122 R C 0.512 176.811 176.300 -0.003 0.000 1.268 122 R CA -0.091 55.951 56.100 -0.097 0.000 1.090 122 R CB -0.070 30.038 30.300 -0.319 0.000 1.102 122 R HN 0.675 nan 8.270 nan 0.000 0.522 123 D N 0.662 121.084 120.400 0.036 0.000 2.355 123 D HA -0.011 4.629 4.640 -0.000 0.000 0.218 123 D C -0.267 176.051 176.300 0.030 0.000 1.004 123 D CA 0.101 54.131 54.000 0.051 0.000 0.880 123 D CB 0.345 41.192 40.800 0.078 0.000 0.911 123 D HN 0.280 nan 8.370 nan 0.000 0.528 124 S N -1.058 114.646 115.700 0.007 0.000 2.567 124 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 124 S C -0.608 173.983 174.600 -0.015 0.000 1.152 124 S CA -0.539 57.666 58.200 0.007 0.000 0.835 124 S CB 1.706 64.926 63.200 0.034 0.000 1.115 124 S HN -0.147 nan 8.310 nan 0.000 0.459 125 E N 1.381 121.577 120.200 -0.008 0.000 2.465 125 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 125 E C 0.320 176.929 176.600 0.014 0.000 1.053 125 E CA 0.002 56.398 56.400 -0.007 0.000 0.869 125 E CB 0.093 29.788 29.700 -0.007 0.000 0.977 125 E HN 0.678 nan 8.360 nan 0.000 0.483 126 E N 1.758 121.974 120.200 0.027 0.000 2.502 126 E HA -0.074 4.276 4.350 -0.000 0.000 0.261 126 E C -0.328 176.303 176.600 0.052 0.000 0.974 126 E CA 0.464 56.896 56.400 0.053 0.000 0.936 126 E CB 0.478 30.230 29.700 0.086 0.000 0.926 126 E HN -0.259 nan 8.360 nan 0.000 0.459 127 K N 3.489 123.919 120.400 0.049 0.000 2.267 127 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 127 K C -0.468 176.163 176.600 0.053 0.000 0.954 127 K CA -0.815 55.471 56.287 -0.001 0.000 0.824 127 K CB 1.754 34.224 32.500 -0.050 0.000 1.167 127 K HN 0.501 nan 8.250 nan 0.000 0.431 128 R N 1.738 122.220 120.500 -0.029 0.000 2.387 128 R HA 0.339 4.679 4.340 -0.000 0.000 0.314 128 R C -0.997 175.240 176.300 -0.105 0.000 0.958 128 R CA -0.296 55.785 56.100 -0.032 0.000 0.846 128 R CB 0.615 30.763 30.300 -0.254 0.000 1.147 128 R HN 0.693 nan 8.270 nan 0.000 0.447 129 N N 1.896 120.542 118.700 -0.090 0.000 2.312 129 N HA 0.535 5.275 4.740 -0.000 0.000 0.296 129 N C -1.469 173.958 175.510 -0.138 0.000 1.193 129 N CA -0.899 52.080 53.050 -0.119 0.000 0.773 129 N CB 2.567 40.988 38.487 -0.109 0.000 1.435 129 N HN 0.347 nan 8.380 nan 0.000 0.484 130 V N -1.690 118.153 119.914 -0.117 0.000 2.925 130 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 130 V C -1.331 174.714 176.094 -0.081 0.000 1.104 130 V CA -0.776 61.457 62.300 -0.112 0.000 0.954 130 V CB 1.851 33.604 31.823 -0.117 0.000 1.022 130 V HN 0.656 nan 8.190 nan 0.000 0.427 131 Q N 2.378 122.139 119.800 -0.065 0.000 2.327 131 Q HA 0.734 5.074 4.340 -0.000 0.000 0.270 131 Q C -1.625 174.370 176.000 -0.008 0.000 1.022 131 Q CA -0.427 55.358 55.803 -0.031 0.000 0.773 131 Q CB 1.946 30.669 28.738 -0.025 0.000 1.251 131 Q HN 0.887 nan 8.270 nan 0.000 0.457 132 V N 4.495 124.404 119.914 -0.009 0.000 2.409 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 132 V C -0.917 175.179 176.094 0.004 0.000 1.020 132 V CA -0.775 61.519 62.300 -0.009 0.000 0.848 132 V CB 1.846 33.632 31.823 -0.062 0.000 0.990 132 V HN 0.769 nan 8.190 nan 0.000 0.430 133 D N 4.133 124.547 120.400 0.024 0.000 2.414 133 D HA 0.372 5.012 4.640 -0.000 0.000 0.232 133 D C -0.579 175.680 176.300 -0.069 0.000 1.070 133 D CA -0.151 53.833 54.000 -0.026 0.000 0.839 133 D CB 2.426 43.290 40.800 0.107 0.000 1.079 133 D HN 0.246 nan 8.370 nan 0.000 0.521 134 V N 2.867 122.693 119.914 -0.146 0.000 2.333 134 V HA 0.261 4.381 4.120 -0.000 0.000 0.274 134 V C 0.220 176.250 176.094 -0.107 0.000 1.028 134 V CA -0.634 61.615 62.300 -0.085 0.000 0.851 134 V CB 1.588 33.373 31.823 -0.063 0.000 1.000 134 V HN 0.242 nan 8.190 nan 0.000 0.456 135 V N 4.147 124.033 119.914 -0.047 0.000 2.444 135 V HA 0.337 4.457 4.120 -0.000 0.000 0.294 135 V C 0.242 176.343 176.094 0.010 0.000 1.022 135 V CA -0.833 61.451 62.300 -0.026 0.000 0.850 135 V CB 1.807 33.627 31.823 -0.005 0.000 0.992 135 V HN 0.931 nan 8.190 nan 0.000 0.426 136 E N 3.042 123.263 120.200 0.034 0.000 2.480 136 E HA 0.284 4.634 4.350 -0.000 0.000 0.258 136 E C 1.328 177.942 176.600 0.022 0.000 0.984 136 E CA 1.213 57.641 56.400 0.046 0.000 0.930 136 E CB 0.360 30.124 29.700 0.106 0.000 0.936 136 E HN 1.089 nan 8.360 nan 0.000 0.466 137 G N 4.326 113.137 108.800 0.019 0.000 2.184 137 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 137 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 137 G C 0.604 175.513 174.900 0.015 0.000 0.975 137 G CA 0.706 45.813 45.100 0.012 0.000 0.642 137 G HN 0.607 nan 8.290 nan 0.000 0.536 138 K N -0.072 120.340 120.400 0.020 0.000 2.536 138 K HA 0.455 4.775 4.320 -0.000 0.000 0.203 138 K C 1.417 178.039 176.600 0.036 0.000 1.063 138 K CA 0.267 56.569 56.287 0.025 0.000 1.063 138 K CB 1.212 33.725 32.500 0.022 0.000 0.843 138 K HN 1.295 nan 8.250 nan 0.000 0.521 139 G N 2.213 111.039 108.800 0.042 0.000 2.539 139 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 139 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 139 G C -0.394 174.549 174.900 0.071 0.000 1.233 139 G CA -0.445 44.695 45.100 0.066 0.000 0.936 139 G HN 0.173 nan 8.290 nan 0.000 0.571 140 I N 1.145 121.790 120.570 0.124 0.000 2.478 140 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 140 I C -1.294 174.940 176.117 0.195 0.000 1.042 140 I CA -0.662 60.721 61.300 0.139 0.000 1.067 140 I CB 2.036 40.127 38.000 0.152 0.000 1.233 140 I HN 0.318 nan 8.210 nan 0.000 0.431 141 D N 7.828 128.306 120.400 0.131 0.000 2.233 141 D HA 0.561 5.201 4.640 -0.000 0.000 0.240 141 D C -0.411 175.984 176.300 0.159 0.000 1.074 141 D CA -0.049 54.031 54.000 0.134 0.000 0.838 141 D CB 2.542 43.392 40.800 0.085 0.000 1.124 141 D HN 0.307 nan 8.370 nan 0.000 0.475 142 I N 1.934 122.651 120.570 0.245 0.000 2.436 142 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 142 I C -0.002 176.299 176.117 0.307 0.000 1.010 142 I CA -0.739 60.712 61.300 0.252 0.000 1.098 142 I CB 1.786 39.955 38.000 0.280 0.000 1.266 142 I HN -0.103 nan 8.210 nan 0.000 0.434 143 K N 4.511 124.988 120.400 0.129 0.000 2.358 143 K HA 0.572 4.892 4.320 -0.000 0.000 0.260 143 K C -0.896 175.629 176.600 -0.125 0.000 0.956 143 K CA -0.474 55.814 56.287 0.002 0.000 0.834 143 K CB 2.129 34.595 32.500 -0.056 0.000 1.102 143 K HN 0.483 nan 8.250 nan 0.000 0.431 144 S N 1.047 116.529 115.700 -0.363 0.000 2.549 144 S HA 0.597 5.067 4.470 -0.000 0.000 0.297 144 S C -0.687 173.197 174.600 -1.194 0.000 1.115 144 S CA -0.797 57.026 58.200 -0.628 0.000 1.059 144 S CB 1.526 64.405 63.200 -0.536 0.000 1.046 144 S HN 0.708 nan 8.310 nan 0.000 0.506 145 S N 0.924 116.136 115.700 -0.814 0.000 2.596 145 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 145 S C -1.475 173.040 174.600 -0.141 0.000 1.155 145 S CA -1.068 56.745 58.200 -0.645 0.000 0.827 145 S CB 0.659 63.659 63.200 -0.334 0.000 1.130 145 S HN 0.656 nan 8.310 nan 0.000 0.467 146 L N -0.534 120.738 121.223 0.082 0.000 2.354 146 L HA 1.028 5.368 4.340 -0.000 0.000 0.269 146 L C -0.399 176.525 176.870 0.091 0.000 1.005 146 L CA -0.585 54.387 54.840 0.220 0.000 0.819 146 L CB 1.813 44.096 42.059 0.373 0.000 1.311 146 L HN 1.047 nan 8.230 nan 0.000 0.423 147 S N -0.545 115.201 115.700 0.076 0.000 2.579 147 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 147 S C 0.366 174.986 174.600 0.034 0.000 1.141 147 S CA -0.255 57.965 58.200 0.032 0.000 0.843 147 S CB 1.212 64.413 63.200 0.001 0.000 1.122 147 S HN 2.271 nan 8.310 nan 0.000 0.468 148 G N -0.049 108.761 108.800 0.016 0.000 2.176 148 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.252 148 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.252 148 G C -0.350 174.555 174.900 0.008 0.000 1.024 148 G CA 0.261 45.366 45.100 0.008 0.000 0.755 148 G HN 1.393 nan 8.290 nan 0.000 0.507 149 L N 2.004 123.228 121.223 0.002 0.000 2.282 149 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 149 L C 0.310 177.140 176.870 -0.067 0.000 1.075 149 L CA -0.328 54.501 54.840 -0.017 0.000 0.839 149 L CB 0.734 42.788 42.059 -0.009 0.000 1.219 149 L HN 0.075 nan 8.230 nan 0.000 0.434 150 T N 5.530 120.045 114.554 -0.064 0.000 2.749 150 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 150 T C -0.317 174.311 174.700 -0.120 0.000 0.970 150 T CA -0.295 61.756 62.100 -0.082 0.000 0.980 150 T CB 0.994 69.840 68.868 -0.037 0.000 0.924 150 T HN 0.532 nan 8.240 nan 0.000 0.456 151 V N 2.245 122.035 119.914 -0.206 0.000 3.040 151 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 151 V C -1.124 174.871 176.094 -0.164 0.000 1.115 151 V CA -1.216 60.922 62.300 -0.271 0.000 0.998 151 V CB 2.138 33.565 31.823 -0.660 0.000 1.042 151 V HN 0.816 nan 8.190 nan 0.000 0.433 152 L N 2.160 123.392 121.223 0.015 0.000 2.482 152 L HA 0.749 5.089 4.340 -0.000 0.000 0.263 152 L C -0.962 176.041 176.870 0.221 0.000 0.957 152 L CA -0.523 54.379 54.840 0.104 0.000 0.836 152 L CB 2.093 44.104 42.059 -0.080 0.000 1.324 152 L HN 1.059 nan 8.230 nan 0.000 0.406 153 K N 1.304 121.799 120.400 0.158 0.000 2.324 153 K HA 0.509 4.829 4.320 -0.000 0.000 0.253 153 K C -0.155 176.372 176.600 -0.121 0.000 0.932 153 K CA -0.249 56.018 56.287 -0.034 0.000 0.799 153 K CB 1.958 34.306 32.500 -0.253 0.000 1.154 153 K HN 0.536 nan 8.250 nan 0.000 0.425 154 S N 0.757 116.389 115.700 -0.114 0.000 2.548 154 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 154 S C 0.587 175.126 174.600 -0.102 0.000 0.976 154 S CA 0.218 58.334 58.200 -0.141 0.000 0.908 154 S CB 0.090 63.228 63.200 -0.104 0.000 0.781 154 S HN 0.779 nan 8.310 nan 0.000 0.519 155 T N 0.482 114.988 114.554 -0.080 0.000 2.661 155 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 155 T C -1.504 173.163 174.700 -0.055 0.000 1.441 155 T CA -0.382 61.696 62.100 -0.038 0.000 0.999 155 T CB 0.413 69.279 68.868 -0.004 0.000 1.650 155 T HN 0.033 nan 8.240 nan 0.000 0.489 156 N N 0.286 118.977 118.700 -0.015 0.000 2.754 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.068 174.410 175.510 -0.055 0.000 1.093 156 N CA 1.404 54.439 53.050 -0.025 0.000 0.699 156 N CB -1.215 37.237 38.487 -0.057 0.000 1.016 156 N HN 0.630 nan 8.380 nan 0.000 0.552 157 S N -0.486 115.203 115.700 -0.018 0.000 2.571 157 S HA 0.653 5.123 4.470 -0.000 0.000 0.284 157 S C -0.914 173.728 174.600 0.070 0.000 1.128 157 S CA -0.600 57.593 58.200 -0.012 0.000 0.970 157 S CB 1.330 64.499 63.200 -0.051 0.000 1.039 157 S HN 0.201 nan 8.310 nan 0.000 0.485 158 Q N 2.025 121.876 119.800 0.085 0.000 2.433 158 Q HA 0.643 4.983 4.340 -0.000 0.000 0.279 158 Q C -1.852 174.226 176.000 0.130 0.000 1.105 158 Q CA -0.820 55.059 55.803 0.126 0.000 0.815 158 Q CB 2.461 31.309 28.738 0.183 0.000 1.403 158 Q HN 0.630 nan 8.270 nan 0.000 0.435 159 F N 3.146 123.042 119.950 -0.089 0.000 3.164 159 F HA 0.426 4.953 4.527 0.000 0.000 0.375 159 F C -1.957 173.843 175.800 -0.000 0.000 1.257 159 F CA -0.429 57.502 58.000 -0.115 0.000 1.171 159 F CB 0.843 39.813 39.000 -0.049 0.000 1.588 159 F HN 0.609 nan 8.300 nan 0.000 0.604 160 W N 2.931 123.890 121.300 -0.569 0.000 3.047 160 W HA 0.635 5.295 4.660 -0.001 0.000 0.341 160 W C 0.372 176.555 176.519 -0.559 0.000 1.225 160 W CA -1.355 55.597 57.345 -0.655 0.000 1.150 160 W CB 1.068 29.954 29.460 -0.956 0.000 1.470 160 W HN 1.096 nan 8.180 nan 0.000 0.578 161 G N 0.664 109.343 108.800 -0.202 0.000 2.159 161 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 161 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 161 G C -0.256 174.458 174.900 -0.310 0.000 0.977 161 G CA 0.359 45.358 45.100 -0.168 0.000 0.652 161 G HN 0.895 nan 8.290 nan 0.000 0.531 162 F N -0.660 119.097 119.950 -0.323 0.000 2.399 162 F HA 0.723 5.250 4.527 0.000 0.000 0.313 162 F C 0.889 176.640 175.800 -0.081 0.000 1.202 162 F CA -1.694 56.169 58.000 -0.229 0.000 1.192 162 F CB 0.483 39.314 39.000 -0.282 0.000 1.256 162 F HN 0.126 nan 8.300 nan 0.000 0.558 163 L N 2.428 123.768 121.223 0.196 0.000 2.499 163 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 163 L C -0.385 176.592 176.870 0.178 0.000 1.195 163 L CA 0.170 55.087 54.840 0.128 0.000 0.882 163 L CB 0.147 42.282 42.059 0.128 0.000 1.133 163 L HN 0.705 nan 8.230 nan 0.000 0.483 164 R N 4.276 124.819 120.500 0.072 0.000 2.439 164 R HA 0.440 4.780 4.340 -0.000 0.000 0.310 164 R C -1.308 175.044 176.300 0.085 0.000 0.955 164 R CA -0.767 55.386 56.100 0.088 0.000 0.853 164 R CB 1.519 31.818 30.300 -0.002 0.000 1.171 164 R HN 0.756 nan 8.270 nan 0.000 0.449 165 D N 0.354 120.826 120.400 0.120 0.000 3.009 165 D HA -0.042 4.598 4.640 -0.000 0.000 0.318 165 D C 0.607 176.955 176.300 0.081 0.000 1.273 165 D CA -0.677 53.386 54.000 0.105 0.000 1.001 165 D CB 0.097 40.985 40.800 0.147 0.000 1.411 165 D HN 0.366 nan 8.370 nan 0.000 0.577 166 E N -0.445 119.769 120.200 0.023 0.000 2.472 166 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 166 E C 0.570 177.011 176.600 -0.264 0.000 1.046 166 E CA 0.899 57.215 56.400 -0.139 0.000 0.871 166 E CB -0.504 29.053 29.700 -0.237 0.000 0.806 166 E HN 0.582 nan 8.360 nan 0.000 0.533 167 Y N 1.351 121.675 120.300 0.039 0.000 2.457 167 Y HA 0.185 4.735 4.550 -0.000 0.000 0.263 167 Y C 0.608 176.538 175.900 0.050 0.000 1.164 167 Y CA 0.234 58.358 58.100 0.039 0.000 1.274 167 Y CB 0.679 39.161 38.460 0.037 0.000 1.097 167 Y HN -0.152 nan 8.280 nan 0.000 0.523 168 T N 0.043 114.699 114.554 0.170 0.000 2.767 168 T HA 0.211 4.561 4.350 -0.000 0.000 0.288 168 T C 1.106 175.877 174.700 0.118 0.000 0.963 168 T CA -0.016 62.184 62.100 0.167 0.000 1.019 168 T CB 1.302 70.296 68.868 0.210 0.000 0.923 168 T HN 0.353 nan 8.240 nan 0.000 0.468 169 T N 0.423 115.041 114.554 0.106 0.000 2.959 169 T HA 0.218 4.568 4.350 -0.000 0.000 0.254 169 T C 0.599 175.353 174.700 0.091 0.000 1.003 169 T CA -0.444 61.701 62.100 0.074 0.000 0.950 169 T CB -0.096 68.793 68.868 0.035 0.000 1.090 169 T HN 0.308 nan 8.240 nan 0.000 0.503 170 L N 3.072 124.367 121.223 0.120 0.000 2.513 170 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 170 L C -0.025 177.009 176.870 0.274 0.000 1.187 170 L CA 0.051 54.966 54.840 0.124 0.000 0.895 170 L CB 0.123 42.188 42.059 0.010 0.000 1.147 170 L HN 0.092 nan 8.230 nan 0.000 0.483 171 K N 4.940 125.456 120.400 0.193 0.000 2.298 171 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 171 K C -0.163 176.607 176.600 0.284 0.000 1.032 171 K CA -0.375 56.037 56.287 0.208 0.000 0.958 171 K CB 0.520 33.103 32.500 0.139 0.000 0.978 171 K HN 0.617 nan 8.250 nan 0.000 0.472 172 E N 1.164 121.489 120.200 0.208 0.000 2.442 172 E HA -0.044 4.306 4.350 -0.000 0.000 0.262 172 E C -0.149 176.421 176.600 -0.049 0.000 1.004 172 E CA 0.577 56.992 56.400 0.025 0.000 0.928 172 E CB 0.845 30.393 29.700 -0.254 0.000 0.937 172 E HN 0.354 nan 8.360 nan 0.000 0.446 173 T N 2.046 116.489 114.554 -0.185 0.000 2.912 173 T HA 0.274 4.624 4.350 -0.000 0.000 0.299 173 T C -0.682 173.937 174.700 -0.133 0.000 1.052 173 T CA -0.660 61.444 62.100 0.006 0.000 0.996 173 T CB 0.627 69.601 68.868 0.176 0.000 1.070 173 T HN 0.556 nan 8.240 nan 0.000 0.465 174 W N 2.103 123.530 121.300 0.211 0.000 3.005 174 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 174 W C 0.036 176.653 176.519 0.164 0.000 1.076 174 W CA -0.330 57.137 57.345 0.203 0.000 1.794 174 W CB 0.592 30.088 29.460 0.060 0.000 1.113 174 W HN 0.602 nan 8.180 nan 0.000 0.584 175 D N 0.866 121.447 120.400 0.302 0.000 2.369 175 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 175 D C -0.582 175.831 176.300 0.188 0.000 1.326 175 D CA -0.041 54.086 54.000 0.212 0.000 0.933 175 D CB 0.918 41.838 40.800 0.199 0.000 1.516 175 D HN 0.039 nan 8.370 nan 0.000 0.557 176 R N 2.180 122.761 120.500 0.136 0.000 2.855 176 R HA 0.706 5.046 4.340 -0.000 0.000 0.266 176 R C -0.482 175.824 176.300 0.011 0.000 1.034 176 R CA -0.981 55.190 56.100 0.118 0.000 0.944 176 R CB 1.025 31.414 30.300 0.148 0.000 1.219 176 R HN 0.157 nan 8.270 nan 0.000 0.474 177 I N 1.358 121.890 120.570 -0.064 0.000 2.575 177 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 177 I C -0.496 175.569 176.117 -0.086 0.000 1.085 177 I CA -0.680 60.511 61.300 -0.183 0.000 1.403 177 I CB 1.139 38.887 38.000 -0.420 0.000 1.409 177 I HN 0.385 nan 8.210 nan 0.000 0.557 178 L N 6.221 127.390 121.223 -0.091 0.000 2.376 178 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 178 L C -0.647 176.275 176.870 0.087 0.000 0.987 178 L CA 0.241 55.084 54.840 0.006 0.000 0.828 178 L CB 1.639 43.695 42.059 -0.005 0.000 1.249 178 L HN 0.562 nan 8.230 nan 0.000 0.409 179 S N 3.072 118.811 115.700 0.064 0.000 2.541 179 S HA 0.878 5.348 4.470 -0.000 0.000 0.280 179 S C -0.922 173.692 174.600 0.023 0.000 1.112 179 S CA -0.180 58.050 58.200 0.049 0.000 0.925 179 S CB 1.544 64.740 63.200 -0.007 0.000 1.067 179 S HN 0.895 nan 8.310 nan 0.000 0.479 180 T N 1.767 116.290 114.554 -0.052 0.000 2.792 180 T HA 0.501 4.851 4.350 -0.000 0.000 0.303 180 T C -2.363 172.277 174.700 -0.101 0.000 1.310 180 T CA -0.603 61.452 62.100 -0.074 0.000 1.007 180 T CB 1.451 70.279 68.868 -0.067 0.000 1.335 180 T HN 0.586 nan 8.240 nan 0.000 0.504 181 D N 2.274 122.634 120.400 -0.067 0.000 2.441 181 D HA 0.406 5.046 4.640 -0.000 0.000 0.231 181 D C -0.230 176.051 176.300 -0.032 0.000 1.073 181 D CA -0.137 53.831 54.000 -0.053 0.000 0.850 181 D CB 1.658 42.438 40.800 -0.032 0.000 1.062 181 D HN 0.293 nan 8.370 nan 0.000 0.524 182 V N 2.450 122.345 119.914 -0.033 0.000 2.508 182 V HA 0.081 4.201 4.120 -0.000 0.000 0.281 182 V C 0.348 176.468 176.094 0.044 0.000 1.041 182 V CA -0.034 62.285 62.300 0.031 0.000 1.016 182 V CB 1.236 33.083 31.823 0.041 0.000 0.984 182 V HN 0.406 nan 8.190 nan 0.000 0.478 183 D N 4.156 124.589 120.400 0.055 0.000 2.440 183 D HA 0.642 5.282 4.640 -0.000 0.000 0.239 183 D C -0.480 175.786 176.300 -0.057 0.000 1.084 183 D CA -0.187 53.817 54.000 0.007 0.000 0.843 183 D CB 1.699 42.497 40.800 -0.002 0.000 1.097 183 D HN 0.711 nan 8.370 nan 0.000 0.531 184 A N 2.996 125.741 122.820 -0.126 0.000 2.343 184 A HA 0.705 5.025 4.320 -0.000 0.000 0.308 184 A C -0.533 176.962 177.584 -0.147 0.000 1.092 184 A CA -0.600 51.217 52.037 -0.367 0.000 0.751 184 A CB 1.499 20.243 19.000 -0.427 0.000 1.203 184 A HN 0.404 nan 8.150 nan 0.000 0.452 185 T N 2.192 116.640 114.554 -0.176 0.000 2.861 185 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 185 T C -1.053 173.636 174.700 -0.019 0.000 1.003 185 T CA -0.110 61.862 62.100 -0.214 0.000 0.977 185 T CB 0.745 69.496 68.868 -0.196 0.000 0.996 185 T HN 0.770 nan 8.240 nan 0.000 0.448 186 W N 1.939 123.142 121.300 -0.162 0.000 2.600 186 W HA 0.745 5.405 4.660 0.000 0.000 0.325 186 W C -0.511 175.852 176.519 -0.261 0.000 1.034 186 W CA -1.196 55.997 57.345 -0.254 0.000 1.226 186 W CB 0.830 30.074 29.460 -0.359 0.000 1.379 186 W HN 0.511 nan 8.180 nan 0.000 0.466 187 Q N 2.907 122.643 119.800 -0.107 0.000 2.303 187 Q HA 0.347 4.687 4.340 -0.000 0.000 0.257 187 Q C -1.042 174.894 176.000 -0.106 0.000 0.941 187 Q CA -0.432 55.327 55.803 -0.074 0.000 0.931 187 Q CB 0.931 29.653 28.738 -0.027 0.000 1.215 187 Q HN 0.610 nan 8.270 nan 0.000 0.437 188 W N 3.263 124.611 121.300 0.080 0.000 2.237 188 W HA 0.255 4.915 4.660 0.000 0.000 0.335 188 W C 0.434 176.853 176.519 -0.167 0.000 1.230 188 W CA -0.404 56.953 57.345 0.020 0.000 1.253 188 W CB 0.518 30.069 29.460 0.151 0.000 1.129 188 W HN 0.474 nan 8.180 nan 0.000 0.590 189 K N 3.174 123.562 120.400 -0.019 0.000 2.561 189 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 189 K C 0.556 176.912 176.600 -0.407 0.000 0.975 189 K CA -0.177 56.003 56.287 -0.178 0.000 1.024 189 K CB 0.290 32.684 32.500 -0.176 0.000 0.883 189 K HN 0.587 nan 8.250 nan 0.000 0.496 190 N N 3.198 121.757 118.700 -0.235 0.000 2.412 190 N HA -0.067 4.673 4.740 -0.000 0.000 0.258 190 N C -1.117 174.223 175.510 -0.284 0.000 1.236 190 N CA 0.316 53.252 53.050 -0.191 0.000 0.882 190 N CB 0.189 38.645 38.487 -0.051 0.000 1.066 190 N HN 0.244 nan 8.380 nan 0.000 0.465 191 F N 0.870 120.875 119.950 0.091 0.000 2.399 191 F HA 0.160 4.687 4.527 0.000 0.000 0.334 191 F C 1.866 177.702 175.800 0.059 0.000 1.097 191 F CA -0.731 57.321 58.000 0.086 0.000 1.076 191 F CB 1.521 40.576 39.000 0.091 0.000 1.162 191 F HN 0.515 nan 8.300 nan 0.000 0.495 192 S N 0.348 116.194 115.700 0.245 0.000 2.481 192 S HA 0.420 4.890 4.470 -0.000 0.000 0.231 192 S C 0.774 175.440 174.600 0.110 0.000 0.996 192 S CA 0.511 58.794 58.200 0.137 0.000 0.942 192 S CB -0.413 62.851 63.200 0.106 0.000 0.768 192 S HN 1.070 nan 8.310 nan 0.000 0.520 193 G N -0.348 108.527 108.800 0.126 0.000 2.317 193 G HA2 0.350 4.310 3.960 -0.000 0.000 0.293 193 G HA3 0.350 4.310 3.960 -0.000 0.000 0.293 193 G C -0.127 174.788 174.900 0.025 0.000 1.287 193 G CA -0.308 44.829 45.100 0.062 0.000 0.850 193 G HN 0.130 nan 8.290 nan 0.000 0.515 194 L N 0.201 121.415 121.223 -0.015 0.000 2.083 194 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 194 L C 2.983 179.816 176.870 -0.061 0.000 1.083 194 L CA 2.354 57.161 54.840 -0.056 0.000 0.752 194 L CB -0.146 41.878 42.059 -0.058 0.000 0.899 194 L HN 0.839 nan 8.230 nan 0.000 0.433 195 Q N -0.083 119.695 119.800 -0.036 0.000 2.084 195 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 195 Q C 2.006 177.974 176.000 -0.054 0.000 0.978 195 Q CA 2.057 57.835 55.803 -0.042 0.000 0.844 195 Q CB -0.035 28.688 28.738 -0.025 0.000 0.898 195 Q HN 0.522 nan 8.270 nan 0.000 0.426 196 E N -0.723 119.470 120.200 -0.012 0.000 2.072 196 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 196 E C 1.988 178.535 176.600 -0.088 0.000 0.985 196 E CA 1.163 57.583 56.400 0.034 0.000 0.801 196 E CB 0.180 30.014 29.700 0.224 0.000 0.750 196 E HN 0.258 nan 8.360 nan 0.000 0.452 197 V N 1.237 121.002 119.914 -0.248 0.000 2.295 197 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 197 V C 2.418 178.407 176.094 -0.174 0.000 1.049 197 V CA 2.052 64.080 62.300 -0.453 0.000 1.024 197 V CB -0.536 31.041 31.823 -0.411 0.000 0.648 197 V HN 0.268 nan 8.190 nan 0.000 0.447 198 R N 0.785 121.208 120.500 -0.128 0.000 2.105 198 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 198 R C 2.555 178.785 176.300 -0.117 0.000 1.135 198 R CA 1.753 57.801 56.100 -0.086 0.000 0.967 198 R CB -0.635 29.619 30.300 -0.078 0.000 0.861 198 R HN 0.709 nan 8.270 nan 0.000 0.442 199 S N 0.081 115.670 115.700 -0.186 0.000 2.442 199 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 199 S C 1.268 175.620 174.600 -0.415 0.000 1.007 199 S CA 0.907 58.932 58.200 -0.292 0.000 0.965 199 S CB -0.168 62.818 63.200 -0.356 0.000 0.773 199 S HN 0.391 nan 8.310 nan 0.000 0.504 200 H N 0.101 119.057 119.070 -0.190 0.000 2.542 200 H HA 0.407 4.963 4.556 -0.000 0.000 0.283 200 H C 1.715 176.749 175.328 -0.490 0.000 1.059 200 H CA 0.002 55.849 56.048 -0.335 0.000 1.162 200 H CB 0.196 29.689 29.762 -0.447 0.000 1.539 200 H HN 0.259 nan 8.280 nan 0.000 0.543 201 V N 1.978 121.811 119.914 -0.135 0.000 2.324 201 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 201 V C -0.425 175.660 176.094 -0.016 0.000 1.060 201 V CA 2.039 64.356 62.300 0.028 0.000 1.042 201 V CB -0.998 30.863 31.823 0.063 0.000 0.650 201 V HN 0.354 nan 8.190 nan 0.000 0.450 202 P HA -0.142 nan 4.420 nan 0.000 0.219 202 P C 1.487 178.784 177.300 -0.006 0.000 1.146 202 P CA 1.275 64.375 63.100 -0.000 0.000 0.808 202 P CB -0.082 31.617 31.700 -0.001 0.000 0.779 203 K N -1.709 118.610 120.400 -0.135 0.000 2.211 203 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 203 K C 1.737 178.366 176.600 0.049 0.000 1.050 203 K CA 1.097 57.335 56.287 -0.082 0.000 0.945 203 K CB -0.480 31.918 32.500 -0.169 0.000 0.732 203 K HN 0.139 nan 8.250 nan 0.000 0.451 204 F N 1.882 121.920 119.950 0.147 0.000 2.084 204 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 204 F C 2.053 178.064 175.800 0.352 0.000 1.111 204 F CA 1.224 59.370 58.000 0.244 0.000 1.224 204 F CB -0.674 38.354 39.000 0.047 0.000 0.991 204 F HN -0.021 nan 8.300 nan 0.000 0.471 205 D N 0.005 120.651 120.400 0.410 0.000 2.144 205 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 205 D C 2.315 178.867 176.300 0.420 0.000 0.978 205 D CA 1.376 55.600 54.000 0.374 0.000 0.833 205 D CB -0.602 40.338 40.800 0.233 0.000 0.961 205 D HN 0.205 nan 8.370 nan 0.000 0.470 206 A N 0.102 123.096 122.820 0.291 0.000 1.898 206 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 206 A C 2.332 180.018 177.584 0.170 0.000 1.181 206 A CA 1.937 54.096 52.037 0.203 0.000 0.620 206 A CB -0.780 18.299 19.000 0.131 0.000 0.819 206 A HN 0.211 nan 8.150 nan 0.000 0.442 207 T N -1.717 112.980 114.554 0.238 0.000 2.812 207 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 207 T C 1.479 176.142 174.700 -0.061 0.000 1.042 207 T CA 1.311 63.453 62.100 0.070 0.000 1.140 207 T CB -0.334 68.667 68.868 0.222 0.000 0.870 207 T HN 0.762 nan 8.240 nan 0.000 0.445 208 W N 2.342 123.732 121.300 0.150 0.000 2.335 208 W HA -0.094 4.566 4.660 0.000 0.000 0.311 208 W C 2.489 179.027 176.519 0.033 0.000 1.213 208 W CA 1.254 58.721 57.345 0.203 0.000 1.274 208 W CB -0.541 29.174 29.460 0.424 0.000 1.148 208 W HN 0.220 nan 8.180 nan 0.000 0.498 209 A N -0.100 122.707 122.820 -0.022 0.000 1.902 209 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 209 A C 1.924 179.303 177.584 -0.342 0.000 1.181 209 A CA 2.467 54.307 52.037 -0.328 0.000 0.623 209 A CB -1.416 17.616 19.000 0.054 0.000 0.818 209 A HN 0.335 nan 8.150 nan 0.000 0.443 210 T N 0.220 114.635 114.554 -0.233 0.000 2.708 210 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 210 T C 2.240 176.742 174.700 -0.330 0.000 1.037 210 T CA 1.644 63.602 62.100 -0.237 0.000 1.146 210 T CB -0.468 68.282 68.868 -0.196 0.000 0.865 210 T HN 0.603 nan 8.240 nan 0.000 0.435 211 A N 1.506 124.027 122.820 -0.498 0.000 1.908 211 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 211 A C 2.295 179.663 177.584 -0.359 0.000 1.181 211 A CA 1.855 53.568 52.037 -0.539 0.000 0.627 211 A CB -0.587 17.793 19.000 -1.033 0.000 0.818 211 A HN 0.410 nan 8.150 nan 0.000 0.445 212 R N -0.403 119.813 120.500 -0.473 0.000 2.073 212 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 212 R C 2.321 178.476 176.300 -0.242 0.000 1.134 212 R CA 1.723 57.592 56.100 -0.386 0.000 0.952 212 R CB -0.304 29.605 30.300 -0.651 0.000 0.850 212 R HN 0.740 nan 8.270 nan 0.000 0.433 213 E N -0.084 119.969 120.200 -0.246 0.000 2.051 213 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 213 E C 1.837 178.375 176.600 -0.104 0.000 0.991 213 E CA 1.609 57.920 56.400 -0.148 0.000 0.799 213 E CB 0.082 29.702 29.700 -0.134 0.000 0.748 213 E HN 0.225 nan 8.360 nan 0.000 0.449 214 V N 0.906 120.749 119.914 -0.118 0.000 2.358 214 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 214 V C 2.430 178.500 176.094 -0.041 0.000 1.047 214 V CA 2.138 64.389 62.300 -0.080 0.000 1.035 214 V CB -0.705 31.058 31.823 -0.099 0.000 0.658 214 V HN 0.378 nan 8.190 nan 0.000 0.452 215 T N 0.517 115.054 114.554 -0.028 0.000 2.652 215 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 215 T C 1.872 176.588 174.700 0.027 0.000 1.039 215 T CA 1.729 63.844 62.100 0.024 0.000 1.153 215 T CB -0.309 68.598 68.868 0.066 0.000 0.863 215 T HN 0.295 nan 8.240 nan 0.000 0.428 216 L N 0.537 121.758 121.223 -0.003 0.000 2.056 216 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 216 L C 2.692 179.607 176.870 0.077 0.000 1.078 216 L CA 1.362 56.222 54.840 0.032 0.000 0.749 216 L CB -0.464 41.589 42.059 -0.010 0.000 0.901 216 L HN 0.210 nan 8.230 nan 0.000 0.433 217 K N -0.243 120.172 120.400 0.025 0.000 2.057 217 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 217 K C 2.010 178.624 176.600 0.023 0.000 1.049 217 K CA 1.819 58.116 56.287 0.018 0.000 0.931 217 K CB -0.019 32.474 32.500 -0.011 0.000 0.714 217 K HN 0.178 nan 8.250 nan 0.000 0.440 218 T N 0.650 115.217 114.554 0.022 0.000 2.777 218 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 218 T C 1.378 176.098 174.700 0.032 0.000 1.040 218 T CA 1.349 63.453 62.100 0.007 0.000 1.141 218 T CB -0.370 68.487 68.868 -0.019 0.000 0.868 218 T HN 0.301 nan 8.240 nan 0.000 0.444 219 F N 2.216 122.126 119.950 -0.065 0.000 2.102 219 F HA -0.002 4.525 4.527 0.000 0.000 0.298 219 F C 2.434 178.207 175.800 -0.046 0.000 1.105 219 F CA 1.110 59.073 58.000 -0.061 0.000 1.239 219 F CB -0.540 38.425 39.000 -0.058 0.000 0.991 219 F HN 0.136 nan 8.300 nan 0.000 0.474 220 A N -0.206 122.647 122.820 0.055 0.000 1.930 220 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 220 A C 2.062 179.587 177.584 -0.097 0.000 1.175 220 A CA 1.851 53.869 52.037 -0.031 0.000 0.627 220 A CB -0.646 18.389 19.000 0.058 0.000 0.815 220 A HN 0.580 nan 8.150 nan 0.000 0.443 221 E N -0.690 119.470 120.200 -0.066 0.000 2.415 221 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 221 E C -0.333 176.226 176.600 -0.068 0.000 1.007 221 E CA -0.144 56.222 56.400 -0.055 0.000 0.890 221 E CB 0.126 29.808 29.700 -0.029 0.000 0.891 221 E HN 0.503 nan 8.360 nan 0.000 0.496 222 D N 1.432 121.777 120.400 -0.091 0.000 2.390 222 D HA -0.026 4.614 4.640 -0.000 0.000 0.249 222 D C -0.257 175.989 176.300 -0.090 0.000 1.144 222 D CA 0.039 53.992 54.000 -0.078 0.000 0.880 222 D CB 0.473 41.225 40.800 -0.080 0.000 1.182 222 D HN -0.159 nan 8.370 nan 0.000 0.451 223 N N 2.821 121.494 118.700 -0.045 0.000 2.508 223 N HA -0.020 4.720 4.740 -0.000 0.000 0.253 223 N C -0.950 174.547 175.510 -0.021 0.000 1.145 223 N CA -0.031 53.003 53.050 -0.026 0.000 0.973 223 N CB 0.202 38.700 38.487 0.018 0.000 1.305 223 N HN 0.225 nan 8.380 nan 0.000 0.506 224 S N 2.320 117.987 115.700 -0.055 0.000 2.510 224 S HA 0.307 4.777 4.470 -0.000 0.000 0.279 224 S C 1.208 175.791 174.600 -0.028 0.000 1.284 224 S CA -0.378 57.788 58.200 -0.056 0.000 1.059 224 S CB 0.749 63.891 63.200 -0.097 0.000 0.901 224 S HN 0.556 nan 8.310 nan 0.000 0.491 225 A N 4.014 126.806 122.820 -0.046 0.000 2.132 225 A HA 0.421 4.741 4.320 -0.000 0.000 0.213 225 A C 0.769 178.340 177.584 -0.022 0.000 1.154 225 A CA 0.647 52.621 52.037 -0.106 0.000 0.753 225 A CB -0.372 18.530 19.000 -0.162 0.000 0.826 225 A HN 1.542 nan 8.150 nan 0.000 0.469 226 S N -3.918 111.793 115.700 0.019 0.000 2.686 226 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 226 S C 0.349 174.933 174.600 -0.027 0.000 1.060 226 S CA -0.027 58.204 58.200 0.052 0.000 0.845 226 S CB 0.389 63.668 63.200 0.130 0.000 1.086 226 S HN 0.295 nan 8.310 nan 0.000 0.461 227 V N 1.671 121.540 119.914 -0.075 0.000 2.343 227 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 227 V C 2.753 178.826 176.094 -0.034 0.000 1.051 227 V CA 2.587 64.855 62.300 -0.053 0.000 1.036 227 V CB -1.317 30.462 31.823 -0.073 0.000 0.654 227 V HN 0.884 nan 8.190 nan 0.000 0.451 228 Q N 0.467 120.251 119.800 -0.027 0.000 2.062 228 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 228 Q C 2.334 178.341 176.000 0.012 0.000 0.996 228 Q CA 2.469 58.271 55.803 -0.003 0.000 0.859 228 Q CB -0.777 27.962 28.738 0.000 0.000 0.920 228 Q HN 0.665 nan 8.270 nan 0.000 0.415 229 A N -0.450 122.370 122.820 0.000 0.000 1.930 229 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 229 A C 2.246 179.847 177.584 0.027 0.000 1.175 229 A CA 1.809 53.852 52.037 0.010 0.000 0.627 229 A CB -0.797 18.191 19.000 -0.020 0.000 0.815 229 A HN 0.396 nan 8.150 nan 0.000 0.443 230 T N 0.867 115.414 114.554 -0.012 0.000 2.777 230 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 230 T C 2.015 176.663 174.700 -0.087 0.000 1.040 230 T CA 1.743 63.821 62.100 -0.036 0.000 1.141 230 T CB -0.392 68.453 68.868 -0.039 0.000 0.868 230 T HN 0.725 nan 8.240 nan 0.000 0.444 231 M N -0.229 119.301 119.600 -0.116 0.000 2.229 231 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 231 M C 2.234 178.410 176.300 -0.207 0.000 1.063 231 M CA 1.640 56.757 55.300 -0.305 0.000 1.114 231 M CB -0.860 31.588 32.600 -0.253 0.000 1.387 231 M HN 0.180 nan 8.290 nan 0.000 0.420 232 Y N 1.912 122.133 120.300 -0.131 0.000 2.200 232 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 232 Y C 2.136 177.997 175.900 -0.065 0.000 1.137 232 Y CA 1.849 59.910 58.100 -0.066 0.000 1.163 232 Y CB -0.172 38.265 38.460 -0.039 0.000 0.988 232 Y HN 0.219 nan 8.280 nan 0.000 0.518 233 K N -0.417 119.962 120.400 -0.034 0.000 2.097 233 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 233 K C 2.080 178.587 176.600 -0.155 0.000 1.049 233 K CA 1.989 58.224 56.287 -0.088 0.000 0.933 233 K CB -0.249 32.236 32.500 -0.025 0.000 0.717 233 K HN 0.403 nan 8.250 nan 0.000 0.442 234 M N 0.351 119.841 119.600 -0.182 0.000 2.067 234 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 234 M C 2.492 178.747 176.300 -0.075 0.000 1.069 234 M CA 1.792 56.998 55.300 -0.157 0.000 1.117 234 M CB -0.419 31.983 32.600 -0.330 0.000 1.334 234 M HN 0.211 nan 8.290 nan 0.000 0.407 235 A N -0.131 122.644 122.820 -0.074 0.000 1.877 235 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 235 A C 1.983 179.466 177.584 -0.168 0.000 1.186 235 A CA 1.997 54.034 52.037 -0.001 0.000 0.620 235 A CB -0.877 18.128 19.000 0.009 0.000 0.822 235 A HN 0.558 nan 8.150 nan 0.000 0.443 236 E N -0.449 119.548 120.200 -0.339 0.000 2.070 236 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 236 E C 2.248 178.744 176.600 -0.174 0.000 1.004 236 E CA 1.746 57.955 56.400 -0.318 0.000 0.805 236 E CB -0.142 29.316 29.700 -0.403 0.000 0.744 236 E HN 0.783 nan 8.360 nan 0.000 0.451 237 Q N -0.074 119.638 119.800 -0.145 0.000 2.079 237 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 237 Q C 2.340 178.268 176.000 -0.120 0.000 0.974 237 Q CA 1.365 57.102 55.803 -0.110 0.000 0.840 237 Q CB -0.069 28.613 28.738 -0.094 0.000 0.898 237 Q HN 0.384 nan 8.270 nan 0.000 0.430 238 I N 0.588 121.079 120.570 -0.131 0.000 2.226 238 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 238 I C 2.125 178.137 176.117 -0.176 0.000 1.100 238 I CA 1.071 62.263 61.300 -0.179 0.000 1.374 238 I CB -0.190 37.687 38.000 -0.206 0.000 1.057 238 I HN 0.205 nan 8.210 nan 0.000 0.413 239 L N 0.373 121.510 121.223 -0.143 0.000 2.083 239 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 239 L C 2.739 179.547 176.870 -0.104 0.000 1.083 239 L CA 1.239 56.004 54.840 -0.125 0.000 0.752 239 L CB -0.604 41.392 42.059 -0.105 0.000 0.899 239 L HN 0.252 nan 8.230 nan 0.000 0.433 240 A N -0.427 122.335 122.820 -0.097 0.000 2.015 240 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 240 A C 2.232 179.774 177.584 -0.069 0.000 1.163 240 A CA 0.997 52.990 52.037 -0.073 0.000 0.646 240 A CB -0.240 18.720 19.000 -0.066 0.000 0.806 240 A HN 0.289 nan 8.150 nan 0.000 0.448 241 R N -1.452 118.994 120.500 -0.090 0.000 2.254 241 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 241 R C 0.120 176.375 176.300 -0.074 0.000 0.957 241 R CA 0.490 56.541 56.100 -0.081 0.000 1.024 241 R CB 0.062 30.301 30.300 -0.102 0.000 0.952 241 R HN 0.501 nan 8.270 nan 0.000 0.484 242 Q N 0.455 120.199 119.800 -0.093 0.000 2.483 242 Q HA 0.116 4.456 4.340 -0.000 0.000 0.245 242 Q C -0.104 175.855 176.000 -0.068 0.000 0.902 242 Q CA -0.139 55.621 55.803 -0.071 0.000 0.767 242 Q CB 1.698 30.368 28.738 -0.113 0.000 1.341 242 Q HN -0.189 nan 8.270 nan 0.000 0.453 243 Q N 2.761 122.547 119.800 -0.024 0.000 2.364 243 Q HA 0.046 4.386 4.340 -0.000 0.000 0.207 243 Q C 0.547 176.541 176.000 -0.011 0.000 0.970 243 Q CA 1.018 56.809 55.803 -0.020 0.000 0.888 243 Q CB 0.218 28.955 28.738 -0.002 0.000 0.951 243 Q HN 0.688 nan 8.270 nan 0.000 0.469 244 L N 0.050 121.289 121.223 0.027 0.000 2.552 244 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 244 L C 0.003 176.898 176.870 0.042 0.000 1.146 244 L CA 0.439 55.328 54.840 0.082 0.000 0.858 244 L CB -0.310 41.868 42.059 0.198 0.000 0.969 244 L HN 0.170 nan 8.230 nan 0.000 0.451 245 I N -0.149 120.336 120.570 -0.142 0.000 2.441 245 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 245 I C 1.520 177.559 176.117 -0.130 0.000 1.049 245 I CA 0.221 61.364 61.300 -0.263 0.000 1.381 245 I CB 1.080 38.867 38.000 -0.355 0.000 1.409 245 I HN 0.097 nan 8.210 nan 0.000 0.523 246 E N 3.908 124.048 120.200 -0.099 0.000 2.127 246 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 246 E C 0.195 176.765 176.600 -0.049 0.000 0.964 246 E CA 0.706 57.072 56.400 -0.058 0.000 0.832 246 E CB 0.470 30.146 29.700 -0.039 0.000 0.790 246 E HN 0.785 nan 8.360 nan 0.000 0.465 247 T N -2.735 111.787 114.554 -0.052 0.000 2.868 247 T HA 0.667 5.017 4.350 -0.000 0.000 0.306 247 T C -0.901 173.785 174.700 -0.023 0.000 1.224 247 T CA -1.006 61.077 62.100 -0.030 0.000 1.012 247 T CB 1.764 70.626 68.868 -0.011 0.000 1.221 247 T HN -0.162 nan 8.240 nan 0.000 0.499 248 V N 1.173 121.086 119.914 -0.003 0.000 2.588 248 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 248 V C -0.469 175.642 176.094 0.028 0.000 1.042 248 V CA -0.711 61.599 62.300 0.016 0.000 0.877 248 V CB 1.622 33.456 31.823 0.019 0.000 0.996 248 V HN 1.085 nan 8.190 nan 0.000 0.425 249 E N 2.869 123.056 120.200 -0.022 0.000 2.234 249 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 249 E C -2.038 174.509 176.600 -0.088 0.000 0.877 249 E CA -0.561 55.841 56.400 0.002 0.000 0.758 249 E CB 1.768 31.458 29.700 -0.016 0.000 1.170 249 E HN 0.620 nan 8.360 nan 0.000 0.415 250 Y N 1.535 121.856 120.300 0.034 0.000 2.409 250 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 250 Y C -0.017 175.893 175.900 0.017 0.000 1.033 250 Y CA -0.510 57.607 58.100 0.030 0.000 1.094 250 Y CB 2.398 40.874 38.460 0.028 0.000 1.210 250 Y HN 0.372 nan 8.280 nan 0.000 0.456 251 S N 4.696 120.485 115.700 0.149 0.000 2.659 251 S HA 0.681 5.151 4.470 -0.000 0.000 0.312 251 S C -1.625 173.025 174.600 0.085 0.000 1.114 251 S CA -0.570 57.682 58.200 0.087 0.000 1.063 251 S CB 0.021 63.241 63.200 0.034 0.000 0.996 251 S HN 0.617 nan 8.310 nan 0.000 0.478 252 L N 6.821 128.082 121.223 0.063 0.000 2.372 252 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 252 L C -2.341 174.523 176.870 -0.010 0.000 0.988 252 L CA -2.129 52.731 54.840 0.034 0.000 0.833 252 L CB 2.457 44.537 42.059 0.036 0.000 1.236 252 L HN 0.479 nan 8.230 nan 0.000 0.410 253 P HA 0.066 nan 4.420 nan 0.000 0.275 253 P C -1.039 176.203 177.300 -0.097 0.000 1.227 253 P CA -0.408 62.653 63.100 -0.065 0.000 0.781 253 P CB 1.123 32.783 31.700 -0.066 0.000 0.906 254 N N 2.730 121.333 118.700 -0.162 0.000 2.462 254 N HA 0.114 4.854 4.740 -0.000 0.000 0.242 254 N C -0.708 174.516 175.510 -0.477 0.000 1.010 254 N CA -0.248 52.663 53.050 -0.231 0.000 0.939 254 N CB 0.099 38.474 38.487 -0.187 0.000 1.127 254 N HN 0.162 nan 8.380 nan 0.000 0.509 255 K N 3.419 123.664 120.400 -0.258 0.000 2.263 255 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 255 K C -0.429 176.122 176.600 -0.083 0.000 1.089 255 K CA -0.596 55.567 56.287 -0.206 0.000 0.907 255 K CB 0.514 33.004 32.500 -0.017 0.000 1.148 255 K HN 0.496 nan 8.250 nan 0.000 0.470 256 H N 2.179 121.263 119.070 0.023 0.000 2.683 256 H HA 0.078 4.634 4.556 -0.000 0.000 0.339 256 H C -0.622 174.702 175.328 -0.006 0.000 1.081 256 H CA 0.151 56.241 56.048 0.069 0.000 1.432 256 H CB 0.409 30.170 29.762 -0.001 0.000 1.462 256 H HN 0.390 nan 8.280 nan 0.000 0.557 257 Y N 2.548 122.949 120.300 0.168 0.000 2.345 257 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 257 Y C -0.410 175.791 175.900 0.501 0.000 0.959 257 Y CA -0.719 57.489 58.100 0.180 0.000 1.204 257 Y CB 0.521 39.008 38.460 0.044 0.000 1.135 257 Y HN 0.384 nan 8.280 nan 0.000 0.477 258 F N 1.981 122.148 119.950 0.363 0.000 2.394 258 F HA 0.293 4.820 4.527 -0.000 0.000 0.340 258 F C 0.901 176.887 175.800 0.309 0.000 1.105 258 F CA -1.695 56.481 58.000 0.294 0.000 1.124 258 F CB 0.744 39.831 39.000 0.145 0.000 1.145 258 F HN 0.459 nan 8.300 nan 0.000 0.505 259 E N 2.691 123.095 120.200 0.340 0.000 2.418 259 E HA 0.169 4.519 4.350 -0.000 0.000 0.261 259 E C -0.662 175.930 176.600 -0.013 0.000 1.070 259 E CA 0.207 56.550 56.400 -0.094 0.000 0.931 259 E CB 0.808 30.456 29.700 -0.086 0.000 0.954 259 E HN 0.375 nan 8.360 nan 0.000 0.439 260 I N 2.263 122.770 120.570 -0.105 0.000 2.411 260 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 260 I C -0.295 175.831 176.117 0.014 0.000 1.012 260 I CA -0.723 60.584 61.300 0.013 0.000 1.119 260 I CB 1.346 39.366 38.000 0.034 0.000 1.261 260 I HN 0.335 nan 8.210 nan 0.000 0.448 261 D N 7.142 127.590 120.400 0.080 0.000 2.358 261 D HA 0.180 4.820 4.640 -0.000 0.000 0.258 261 D C 0.292 176.710 176.300 0.196 0.000 1.223 261 D CA 0.372 54.438 54.000 0.111 0.000 0.886 261 D CB 1.145 42.028 40.800 0.139 0.000 1.120 261 D HN 0.484 nan 8.370 nan 0.000 0.482 262 L N 2.851 124.081 121.223 0.012 0.000 2.959 262 L HA 0.029 4.369 4.340 -0.000 0.000 0.259 262 L C 2.042 178.661 176.870 -0.418 0.000 1.185 262 L CA -0.119 54.561 54.840 -0.266 0.000 0.998 262 L CB 0.208 42.124 42.059 -0.237 0.000 1.337 262 L HN 0.312 nan 8.230 nan 0.000 0.555 263 S N -0.009 115.610 115.700 -0.134 0.000 2.447 263 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 263 S C 1.761 176.328 174.600 -0.055 0.000 1.006 263 S CA 0.379 58.531 58.200 -0.080 0.000 0.957 263 S CB -0.501 62.706 63.200 0.011 0.000 0.773 263 S HN 0.698 nan 8.310 nan 0.000 0.507 264 W N 1.949 123.278 121.300 0.047 0.000 2.387 264 W HA 0.034 4.694 4.660 -0.000 0.000 0.272 264 W C 0.656 177.220 176.519 0.075 0.000 1.224 264 W CA 0.688 58.063 57.345 0.049 0.000 1.210 264 W CB -1.089 28.400 29.460 0.049 0.000 1.125 264 W HN 0.484 nan 8.180 nan 0.000 0.572 265 H N 1.851 120.468 119.070 -0.755 0.000 2.690 265 H HA 0.250 4.806 4.556 -0.000 0.000 0.280 265 H C 0.573 175.696 175.328 -0.341 0.000 1.138 265 H CA -0.542 55.112 56.048 -0.656 0.000 1.241 265 H CB 0.022 29.077 29.762 -1.178 0.000 1.394 265 H HN -0.002 nan 8.280 nan 0.000 0.489 266 K N 3.614 123.752 120.400 -0.436 0.000 3.069 266 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 266 K C 0.884 177.386 176.600 -0.164 0.000 1.082 266 K CA 0.721 56.827 56.287 -0.302 0.000 0.782 266 K CB -1.587 30.690 32.500 -0.372 0.000 1.230 266 K HN 1.096 nan 8.250 nan 0.000 0.488 267 G N 0.140 108.861 108.800 -0.131 0.000 2.225 267 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 267 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 267 G C 0.048 174.899 174.900 -0.081 0.000 1.024 267 G CA 0.235 45.286 45.100 -0.082 0.000 0.784 267 G HN 0.244 nan 8.290 nan 0.000 0.507 268 L N 0.497 121.654 121.223 -0.110 0.000 2.499 268 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 268 L C 0.435 177.259 176.870 -0.076 0.000 1.195 268 L CA 0.229 55.016 54.840 -0.088 0.000 0.882 268 L CB 0.754 42.751 42.059 -0.103 0.000 1.133 268 L HN 0.265 nan 8.230 nan 0.000 0.483 269 Q N 4.222 123.992 119.800 -0.049 0.000 2.368 269 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 269 Q C -0.249 175.729 176.000 -0.037 0.000 0.980 269 Q CA 0.049 55.830 55.803 -0.035 0.000 0.887 269 Q CB 0.964 29.690 28.738 -0.021 0.000 1.221 269 Q HN 0.568 nan 8.270 nan 0.000 0.458 270 N N 0.972 119.644 118.700 -0.047 0.000 2.307 270 N HA 0.023 4.763 4.740 -0.000 0.000 0.248 270 N C -1.162 174.291 175.510 -0.095 0.000 1.322 270 N CA 0.082 53.089 53.050 -0.071 0.000 0.861 270 N CB 0.875 39.308 38.487 -0.089 0.000 1.303 270 N HN 0.503 nan 8.380 nan 0.000 0.498 271 T N -4.205 110.321 114.554 -0.047 0.000 2.930 271 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 271 T C 1.015 175.724 174.700 0.016 0.000 1.052 271 T CA -0.105 61.977 62.100 -0.030 0.000 1.017 271 T CB 1.623 70.487 68.868 -0.005 0.000 1.137 271 T HN 0.203 nan 8.240 nan 0.000 0.511 272 G N 1.725 110.557 108.800 0.053 0.000 2.651 272 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.315 272 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.315 272 G C 0.785 175.741 174.900 0.093 0.000 1.258 272 G CA 0.880 46.033 45.100 0.088 0.000 1.002 272 G HN 0.991 nan 8.290 nan 0.000 0.551 273 K N 0.955 121.398 120.400 0.071 0.000 2.362 273 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 273 K C 2.032 178.669 176.600 0.061 0.000 1.046 273 K CA 1.425 57.753 56.287 0.068 0.000 0.952 273 K CB -0.218 32.309 32.500 0.045 0.000 0.753 273 K HN 0.498 nan 8.250 nan 0.000 0.466 274 N N -0.134 118.592 118.700 0.044 0.000 2.280 274 N HA 0.092 4.832 4.740 -0.000 0.000 0.192 274 N C -0.694 174.832 175.510 0.026 0.000 1.109 274 N CA -0.239 52.829 53.050 0.030 0.000 0.855 274 N CB 0.808 39.301 38.487 0.010 0.000 0.974 274 N HN 0.048 nan 8.380 nan 0.000 0.482 275 A N 0.903 123.747 122.820 0.040 0.000 2.444 275 A HA 0.113 4.433 4.320 -0.000 0.000 0.273 275 A C 0.647 178.302 177.584 0.118 0.000 1.136 275 A CA 0.150 52.173 52.037 -0.024 0.000 0.799 275 A CB 0.253 19.224 19.000 -0.048 0.000 1.081 275 A HN 0.315 nan 8.150 nan 0.000 0.509 276 E N 1.585 121.820 120.200 0.059 0.000 2.406 276 E HA 0.137 4.487 4.350 -0.000 0.000 0.204 276 E C -0.547 176.205 176.600 0.252 0.000 0.820 276 E CA 0.178 56.688 56.400 0.183 0.000 1.136 276 E CB 0.744 30.502 29.700 0.097 0.000 1.129 276 E HN 0.492 nan 8.360 nan 0.000 0.530 277 V N 2.263 122.222 119.914 0.076 0.000 2.435 277 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 277 V C -0.871 175.234 176.094 0.018 0.000 1.030 277 V CA -0.408 61.973 62.300 0.134 0.000 0.881 277 V CB 0.763 32.622 31.823 0.060 0.000 0.983 277 V HN 0.031 nan 8.190 nan 0.000 0.445 278 F N 1.746 121.779 119.950 0.138 0.000 2.593 278 F HA 0.795 5.322 4.527 -0.000 0.000 0.320 278 F C 0.316 176.200 175.800 0.139 0.000 1.060 278 F CA -0.959 57.148 58.000 0.179 0.000 0.940 278 F CB 1.986 41.145 39.000 0.266 0.000 1.268 278 F HN 0.471 nan 8.300 nan 0.000 0.475 279 A N 2.774 125.778 122.820 0.306 0.000 2.322 279 A HA 0.687 5.007 4.320 -0.000 0.000 0.327 279 A C -2.768 174.779 177.584 -0.063 0.000 1.394 279 A CA -1.744 50.361 52.037 0.114 0.000 0.921 279 A CB -0.227 18.837 19.000 0.107 0.000 1.153 279 A HN 0.336 nan 8.150 nan 0.000 0.523 280 P HA 0.113 nan 4.420 nan 0.000 0.267 280 P C -0.648 176.374 177.300 -0.462 0.000 1.205 280 P CA 0.259 62.931 63.100 -0.713 0.000 0.765 280 P CB 0.550 31.803 31.700 -0.745 0.000 0.828 281 Q N 1.764 121.255 119.800 -0.516 0.000 2.290 281 Q HA 0.235 4.575 4.340 -0.000 0.000 0.259 281 Q C 0.857 176.691 176.000 -0.277 0.000 0.941 281 Q CA -0.154 55.404 55.803 -0.408 0.000 0.912 281 Q CB 1.459 29.841 28.738 -0.593 0.000 1.244 281 Q HN 0.368 nan 8.270 nan 0.000 0.441 282 S N 1.822 117.409 115.700 -0.189 0.000 2.406 282 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 282 S C 0.205 174.745 174.600 -0.099 0.000 1.020 282 S CA 1.226 59.347 58.200 -0.130 0.000 0.965 282 S CB 0.129 63.273 63.200 -0.093 0.000 0.798 282 S HN 0.794 nan 8.310 nan 0.000 0.488 283 D N -0.641 119.707 120.400 -0.086 0.000 2.648 283 D HA 0.440 5.080 4.640 -0.000 0.000 0.244 283 D C -3.041 173.249 176.300 -0.016 0.000 1.244 283 D CA -1.473 52.502 54.000 -0.042 0.000 0.772 283 D CB 0.384 41.168 40.800 -0.027 0.000 1.379 283 D HN -0.096 nan 8.370 nan 0.000 0.428 284 P HA 0.297 nan 4.420 nan 0.000 0.277 284 P C -1.005 176.344 177.300 0.082 0.000 1.276 284 P CA -0.587 62.544 63.100 0.051 0.000 0.788 284 P CB 0.406 32.150 31.700 0.073 0.000 1.114 285 N N -2.041 116.686 118.700 0.046 0.000 2.242 285 N HA 0.317 5.057 4.740 -0.000 0.000 0.292 285 N C -0.206 175.316 175.510 0.019 0.000 1.125 285 N CA -0.708 52.319 53.050 -0.039 0.000 0.783 285 N CB 1.631 40.036 38.487 -0.137 0.000 1.558 285 N HN 0.485 nan 8.380 nan 0.000 0.472 286 G N 0.088 108.895 108.800 0.011 0.000 2.544 286 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 286 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 286 G C -0.802 174.071 174.900 -0.045 0.000 1.247 286 G CA -0.211 44.897 45.100 0.014 0.000 0.840 286 G HN 0.501 nan 8.290 nan 0.000 0.578 287 L N 2.430 123.637 121.223 -0.027 0.000 2.439 287 L HA 0.562 4.902 4.340 -0.000 0.000 0.270 287 L C -1.147 175.712 176.870 -0.017 0.000 0.972 287 L CA -0.858 53.968 54.840 -0.024 0.000 0.836 287 L CB 1.742 43.792 42.059 -0.015 0.000 1.255 287 L HN 0.331 nan 8.230 nan 0.000 0.404 288 I N 4.508 125.071 120.570 -0.012 0.000 2.447 288 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 288 I C -0.394 175.738 176.117 0.026 0.000 1.023 288 I CA -0.609 60.689 61.300 -0.003 0.000 1.083 288 I CB 1.644 39.632 38.000 -0.020 0.000 1.245 288 I HN 0.609 nan 8.210 nan 0.000 0.434 289 K N 5.109 125.530 120.400 0.034 0.000 2.385 289 K HA 0.857 5.176 4.320 -0.000 0.000 0.248 289 K C -1.009 175.633 176.600 0.070 0.000 0.955 289 K CA -0.591 55.731 56.287 0.057 0.000 0.816 289 K CB 2.978 35.501 32.500 0.039 0.000 1.250 289 K HN 0.859 nan 8.250 nan 0.000 0.434 290 C N -1.274 118.087 119.300 0.101 0.000 3.284 290 C HA 0.600 5.060 4.460 -0.000 0.000 0.338 290 C C -0.993 174.069 174.990 0.119 0.000 1.237 290 C CA -0.679 58.403 59.018 0.107 0.000 1.276 290 C CB 1.217 29.036 27.740 0.131 0.000 1.601 290 C HN 0.740 nan 8.230 nan 0.000 0.494 291 T N 2.424 117.035 114.554 0.096 0.000 2.792 291 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 291 T C -0.461 174.294 174.700 0.092 0.000 0.990 291 T CA -0.340 61.807 62.100 0.079 0.000 0.960 291 T CB 1.459 70.355 68.868 0.047 0.000 0.939 291 T HN 0.842 nan 8.240 nan 0.000 0.439 292 V N 2.607 122.572 119.914 0.084 0.000 2.555 292 V HA 0.898 5.018 4.120 -0.000 0.000 0.302 292 V C 0.589 176.702 176.094 0.031 0.000 1.038 292 V CA -0.476 61.871 62.300 0.079 0.000 0.887 292 V CB 1.810 33.649 31.823 0.026 0.000 0.991 292 V HN 1.038 nan 8.190 nan 0.000 0.434 293 G N 3.615 112.436 108.800 0.036 0.000 3.105 293 G HA2 0.637 4.597 3.960 -0.000 0.000 0.277 293 G HA3 0.637 4.597 3.960 -0.000 0.000 0.277 293 G C -1.036 173.870 174.900 0.011 0.000 1.375 293 G CA -1.094 44.013 45.100 0.011 0.000 0.962 293 G HN 0.573 nan 8.290 nan 0.000 0.541 294 R N 0.113 120.614 120.500 0.002 0.000 2.349 294 R HA 0.510 4.850 4.340 -0.000 0.000 0.299 294 R C 0.463 176.772 176.300 0.014 0.000 1.027 294 R CA -0.323 55.778 56.100 0.002 0.000 0.958 294 R CB 1.498 31.793 30.300 -0.009 0.000 1.047 294 R HN 0.634 nan 8.270 nan 0.000 0.468 295 S N 0.000 115.712 115.700 0.020 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.219 63.200 0.031 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517