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 1pv2_1_G DATA FIRST_RESID 5 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLSXXXXXXX DLXXXXXPKP YRGKHKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLMTKF DATA SEQUENCE EYWAMPXXXX XVMPFFEQHK SLFRNPKKLA DVVASLNADS EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHGDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYMP GHLTWYFGEE LKKMGMNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEMLAAY 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.743 174.700 0.072 0.000 1.109 5 T CA 0.000 62.158 62.100 0.096 0.000 1.349 5 T CB 0.000 68.971 68.868 0.171 0.000 0.612 6 S N -0.028 115.711 115.700 0.065 0.000 2.565 6 S HA 0.326 4.796 4.470 0.001 0.000 0.276 6 S C 0.780 175.421 174.600 0.067 0.000 1.326 6 S CA -0.570 57.652 58.200 0.037 0.000 1.045 6 S CB 0.440 63.660 63.200 0.032 0.000 0.918 6 S HN 0.687 nan 8.310 nan 0.000 0.505 7 K N 2.338 122.747 120.400 0.016 0.000 2.410 7 K HA 0.183 4.504 4.320 0.001 0.000 0.200 7 K C -0.416 176.190 176.600 0.010 0.000 1.023 7 K CA -0.146 56.165 56.287 0.040 0.000 1.149 7 K CB 0.078 32.561 32.500 -0.028 0.000 0.859 7 K HN 0.424 nan 8.250 nan 0.000 0.514 8 N N 2.070 120.771 118.700 0.002 0.000 2.499 8 N HA 0.165 4.905 4.740 0.001 0.000 0.281 8 N C -2.743 172.755 175.510 -0.020 0.000 1.098 8 N CA -2.077 50.957 53.050 -0.027 0.000 0.979 8 N CB 0.820 39.299 38.487 -0.013 0.000 1.121 8 N HN -0.140 nan 8.380 nan 0.000 0.466 9 P HA -0.030 nan 4.420 nan 0.000 0.264 9 P C -0.587 176.801 177.300 0.146 0.000 1.183 9 P CA 0.321 63.385 63.100 -0.061 0.000 0.763 9 P CB 0.413 31.886 31.700 -0.379 0.000 0.807 10 Q N 1.296 121.233 119.800 0.228 0.000 2.274 10 Q HA 0.314 4.654 4.340 0.001 0.000 0.256 10 Q C -0.118 176.096 176.000 0.358 0.000 0.927 10 Q CA -0.932 55.039 55.803 0.280 0.000 0.939 10 Q CB 1.461 30.339 28.738 0.234 0.000 1.201 10 Q HN 0.232 nan 8.270 nan 0.000 0.426 11 V N 2.524 122.583 119.914 0.242 0.000 2.843 11 V HA -0.040 4.080 4.120 0.001 0.000 0.305 11 V C -0.252 175.781 176.094 -0.101 0.000 1.065 11 V CA 0.570 62.809 62.300 -0.101 0.000 1.116 11 V CB 1.254 33.007 31.823 -0.116 0.000 0.968 11 V HN 0.756 nan 8.190 nan 0.000 0.487 12 D N 4.723 124.882 120.400 -0.402 0.000 2.461 12 D HA 0.221 4.861 4.640 0.001 0.000 0.240 12 D C 0.919 177.072 176.300 -0.244 0.000 1.094 12 D CA -0.468 53.296 54.000 -0.393 0.000 0.868 12 D CB 0.952 41.176 40.800 -0.959 0.000 1.062 12 D HN 0.496 nan 8.370 nan 0.000 0.530 13 I N 0.823 121.340 120.570 -0.087 0.000 2.916 13 I HA 0.011 4.181 4.170 0.001 0.000 0.267 13 I C 1.669 177.734 176.117 -0.086 0.000 1.263 13 I CA 0.521 61.767 61.300 -0.090 0.000 1.471 13 I CB -0.093 37.889 38.000 -0.030 0.000 1.089 13 I HN 0.223 nan 8.210 nan 0.000 0.468 14 A N 0.659 123.446 122.820 -0.056 0.000 1.968 14 A HA -0.039 4.281 4.320 0.001 0.000 0.217 14 A C 1.112 178.618 177.584 -0.130 0.000 1.169 14 A CA 1.117 53.135 52.037 -0.032 0.000 0.638 14 A CB -0.272 18.773 19.000 0.074 0.000 0.812 14 A HN 0.556 nan 8.150 nan 0.000 0.446 15 E N -0.220 119.815 120.200 -0.276 0.000 2.288 15 E HA 0.424 4.774 4.350 0.001 0.000 0.268 15 E C -1.452 174.916 176.600 -0.387 0.000 0.885 15 E CA -0.899 55.230 56.400 -0.451 0.000 0.767 15 E CB 1.279 30.340 29.700 -1.064 0.000 1.220 15 E HN 0.188 nan 8.360 nan 0.000 0.427 16 D N 3.022 123.240 120.400 -0.303 0.000 2.401 16 D HA 0.065 4.705 4.640 0.001 0.000 0.254 16 D C -0.372 175.779 176.300 -0.248 0.000 1.192 16 D CA 0.494 54.357 54.000 -0.229 0.000 0.885 16 D CB 0.161 40.868 40.800 -0.155 0.000 1.147 16 D HN 0.521 nan 8.370 nan 0.000 0.478 17 N N 1.979 120.523 118.700 -0.260 0.000 2.727 17 N HA -0.195 4.545 4.740 0.001 0.000 0.251 17 N C -1.835 173.495 175.510 -0.300 0.000 1.040 17 N CA 1.032 53.942 53.050 -0.232 0.000 0.712 17 N CB -1.106 37.352 38.487 -0.049 0.000 0.912 17 N HN 0.564 nan 8.380 nan 0.000 0.545 18 A N 0.642 123.104 122.820 -0.596 0.000 2.414 18 A HA 0.822 5.143 4.320 0.001 0.000 0.306 18 A C -0.967 176.182 177.584 -0.725 0.000 1.054 18 A CA -0.500 51.275 52.037 -0.437 0.000 0.724 18 A CB 1.023 19.776 19.000 -0.412 0.000 1.267 18 A HN 0.163 nan 8.150 nan 0.000 0.418 19 F N 0.790 120.665 119.950 -0.125 0.000 2.556 19 F HA 0.634 5.161 4.527 0.000 0.000 0.314 19 F C -0.348 175.341 175.800 -0.184 0.000 1.106 19 F CA -0.508 57.402 58.000 -0.151 0.000 0.911 19 F CB 1.670 40.633 39.000 -0.062 0.000 1.190 19 F HN 0.513 nan 8.300 nan 0.000 0.448 20 F N 2.401 122.402 119.950 0.085 0.000 2.435 20 F HA 0.404 4.931 4.527 0.001 0.000 0.316 20 F C -1.881 173.772 175.800 -0.246 0.000 1.220 20 F CA -2.209 55.682 58.000 -0.182 0.000 1.241 20 F CB -0.212 38.661 39.000 -0.211 0.000 1.234 20 F HN 0.202 nan 8.300 nan 0.000 0.569 21 P HA 0.075 nan 4.420 nan 0.000 0.270 21 P C -0.773 176.429 177.300 -0.164 0.000 1.223 21 P CA -0.348 62.513 63.100 -0.398 0.000 0.785 21 P CB 0.407 31.627 31.700 -0.799 0.000 0.923 22 S N 0.577 116.240 115.700 -0.062 0.000 2.589 22 S HA 0.067 4.538 4.470 0.001 0.000 0.265 22 S C 1.083 175.703 174.600 0.032 0.000 1.342 22 S CA -0.364 57.846 58.200 0.017 0.000 1.005 22 S CB 0.206 63.441 63.200 0.057 0.000 0.909 22 S HN 0.447 nan 8.310 nan 0.000 0.555 23 E N 0.035 120.272 120.200 0.062 0.000 2.153 23 E HA -0.194 4.156 4.350 0.001 0.000 0.194 23 E C 1.530 178.194 176.600 0.107 0.000 0.988 23 E CA 1.413 57.854 56.400 0.067 0.000 0.811 23 E CB -0.313 29.430 29.700 0.071 0.000 0.746 23 E HN 0.859 nan 8.360 nan 0.000 0.466 24 Y N 1.843 122.155 120.300 0.020 0.000 2.220 24 Y HA -0.211 4.340 4.550 0.000 0.000 0.291 24 Y C 2.651 178.579 175.900 0.047 0.000 1.129 24 Y CA 1.585 59.702 58.100 0.028 0.000 1.161 24 Y CB 0.033 38.504 38.460 0.019 0.000 0.997 24 Y HN 0.033 nan 8.280 nan 0.000 0.522 25 S N 0.342 116.007 115.700 -0.059 0.000 2.402 25 S HA -0.181 4.289 4.470 0.001 0.000 0.229 25 S C 1.825 176.409 174.600 -0.028 0.000 1.021 25 S CA 1.330 59.479 58.200 -0.084 0.000 0.974 25 S CB -0.963 62.328 63.200 0.150 0.000 0.800 25 S HN 0.536 nan 8.310 nan 0.000 0.484 26 L N 1.992 123.224 121.223 0.014 0.000 2.456 26 L HA 0.063 4.404 4.340 0.001 0.000 0.224 26 L C 1.564 178.446 176.870 0.020 0.000 1.148 26 L CA 0.689 55.565 54.840 0.060 0.000 0.825 26 L CB -0.672 41.418 42.059 0.051 0.000 0.937 26 L HN 0.564 nan 8.230 nan 0.000 0.450 43 K N 2.084 122.505 120.400 0.035 0.000 2.540 43 K HA 0.417 4.738 4.320 0.001 0.000 0.218 43 K C -2.524 174.102 176.600 0.042 0.000 1.017 43 K CA -1.230 55.078 56.287 0.036 0.000 1.029 43 K CB 1.645 34.177 32.500 0.054 0.000 1.348 43 K HN 0.161 nan 8.250 nan 0.000 0.508 44 P HA -0.009 nan 4.420 nan 0.000 0.280 44 P C -1.056 176.233 177.300 -0.019 0.000 1.244 44 P CA -0.351 62.745 63.100 -0.007 0.000 0.784 44 P CB 0.486 32.158 31.700 -0.047 0.000 0.913 45 Y N 4.042 124.232 120.300 -0.183 0.000 2.402 45 Y HA 0.182 4.733 4.550 0.001 0.000 0.333 45 Y C 0.773 176.503 175.900 -0.283 0.000 1.076 45 Y CA -0.256 57.694 58.100 -0.250 0.000 1.299 45 Y CB 0.696 38.877 38.460 -0.465 0.000 1.197 45 Y HN 0.354 nan 8.280 nan 0.000 0.517 46 R N 4.505 124.537 120.500 -0.780 0.000 2.886 46 R HA 0.478 4.818 4.340 0.001 0.000 0.306 46 R C 0.141 175.984 176.300 -0.762 0.000 1.300 46 R CA -0.276 55.445 56.100 -0.632 0.000 1.441 46 R CB 0.210 30.310 30.300 -0.332 0.000 1.328 46 R HN 0.769 nan 8.270 nan 0.000 0.629 47 G N 0.929 108.927 108.800 -1.337 0.000 2.641 47 G HA2 0.200 4.160 3.960 0.001 0.000 0.239 47 G HA3 0.200 4.160 3.960 0.001 0.000 0.239 47 G C 0.158 174.929 174.900 -0.214 0.000 1.402 47 G CA -0.732 43.946 45.100 -0.704 0.000 1.046 47 G HN 0.146 nan 8.290 nan 0.000 0.565 48 K N -0.014 120.410 120.400 0.040 0.000 2.455 48 K HA 0.160 4.480 4.320 0.001 0.000 0.206 48 K C -0.124 176.683 176.600 0.345 0.000 1.027 48 K CA -0.128 56.245 56.287 0.143 0.000 1.113 48 K CB 0.436 32.995 32.500 0.098 0.000 0.850 48 K HN 0.509 nan 8.250 nan 0.000 0.503 49 H N 1.151 120.423 119.070 0.337 0.000 2.527 49 H HA 0.243 4.799 4.556 0.001 0.000 0.321 49 H C -0.236 175.336 175.328 0.406 0.000 1.087 49 H CA -0.019 56.248 56.048 0.365 0.000 1.337 49 H CB 1.334 31.373 29.762 0.461 0.000 1.440 49 H HN -0.163 nan 8.280 nan 0.000 0.490 50 K N 2.217 122.830 120.400 0.355 0.000 2.313 50 K HA 0.466 4.787 4.320 0.001 0.000 0.235 50 K C -0.664 176.216 176.600 0.467 0.000 1.035 50 K CA -0.740 55.779 56.287 0.386 0.000 0.868 50 K CB 1.911 34.567 32.500 0.258 0.000 1.232 50 K HN 0.400 nan 8.250 nan 0.000 0.459 51 I N 2.516 123.364 120.570 0.463 0.000 2.330 51 I HA 0.144 4.314 4.170 0.001 0.000 0.289 51 I C -0.933 175.411 176.117 0.378 0.000 1.001 51 I CA -0.897 60.633 61.300 0.383 0.000 1.193 51 I CB 1.169 39.347 38.000 0.295 0.000 1.345 51 I HN 0.261 nan 8.210 nan 0.000 0.461 52 L N 9.212 130.552 121.223 0.195 0.000 2.369 52 L HA 0.270 4.610 4.340 0.001 0.000 0.279 52 L C -0.389 176.533 176.870 0.086 0.000 1.108 52 L CA 0.245 55.032 54.840 -0.089 0.000 0.852 52 L CB 0.808 42.493 42.059 -0.623 0.000 1.169 52 L HN 0.276 nan 8.230 nan 0.000 0.452 53 V N 7.520 127.515 119.914 0.134 0.000 2.328 53 V HA 0.358 4.478 4.120 0.001 0.000 0.278 53 V C 0.389 176.506 176.094 0.038 0.000 1.021 53 V CA -0.518 61.871 62.300 0.149 0.000 0.838 53 V CB 1.127 33.084 31.823 0.223 0.000 0.999 53 V HN 0.568 nan 8.190 nan 0.000 0.447 54 I N 4.948 125.505 120.570 -0.021 0.000 2.337 54 I HA 0.613 4.783 4.170 0.001 0.000 0.291 54 I C 0.623 176.687 176.117 -0.089 0.000 1.046 54 I CA 0.220 61.488 61.300 -0.053 0.000 1.324 54 I CB 1.068 39.034 38.000 -0.056 0.000 1.409 54 I HN 0.700 nan 8.210 nan 0.000 0.494 55 A N 5.229 128.010 122.820 -0.065 0.000 2.347 55 A HA 0.917 5.237 4.320 0.001 0.000 0.301 55 A C -0.423 177.086 177.584 -0.125 0.000 1.163 55 A CA -0.735 51.240 52.037 -0.103 0.000 0.860 55 A CB 1.273 20.244 19.000 -0.048 0.000 1.367 55 A HN 0.713 nan 8.150 nan 0.000 0.461 56 A N 0.518 123.228 122.820 -0.184 0.000 2.309 56 A HA 0.492 4.812 4.320 0.001 0.000 0.290 56 A C 0.206 177.697 177.584 -0.154 0.000 1.206 56 A CA 0.077 52.013 52.037 -0.169 0.000 0.850 56 A CB -0.027 18.848 19.000 -0.207 0.000 1.118 56 A HN 0.765 nan 8.150 nan 0.000 0.523 57 D N 1.412 121.753 120.400 -0.099 0.000 2.339 57 D HA 0.067 4.708 4.640 0.001 0.000 0.217 57 D C 0.268 176.529 176.300 -0.065 0.000 1.050 57 D CA 0.296 54.253 54.000 -0.071 0.000 0.856 57 D CB 0.312 41.089 40.800 -0.039 0.000 0.922 57 D HN 0.537 nan 8.370 nan 0.000 0.518 58 E N 0.043 120.193 120.200 -0.082 0.000 2.266 58 E HA 0.365 4.716 4.350 0.001 0.000 0.268 58 E C 0.463 176.975 176.600 -0.146 0.000 0.879 58 E CA -0.824 55.534 56.400 -0.070 0.000 0.762 58 E CB 2.201 31.887 29.700 -0.024 0.000 1.199 58 E HN -0.065 nan 8.360 nan 0.000 0.422 59 R N 2.826 123.201 120.500 -0.208 0.000 2.254 59 R HA 0.177 4.518 4.340 0.001 0.000 0.193 59 R C -0.466 175.504 176.300 -0.551 0.000 0.929 59 R CA 0.166 56.006 56.100 -0.433 0.000 1.038 59 R CB 0.257 30.205 30.300 -0.586 0.000 1.009 59 R HN 0.441 nan 8.270 nan 0.000 0.512 60 Y N 1.217 121.455 120.300 -0.102 0.000 2.335 60 Y HA 0.366 4.917 4.550 0.001 0.000 0.339 60 Y C -0.586 175.278 175.900 -0.059 0.000 0.987 60 Y CA -1.120 56.920 58.100 -0.100 0.000 1.140 60 Y CB 1.670 40.080 38.460 -0.084 0.000 1.173 60 Y HN -0.013 nan 8.280 nan 0.000 0.486 61 L N 7.480 128.752 121.223 0.082 0.000 2.305 61 L HA 0.668 5.009 4.340 0.001 0.000 0.284 61 L C -2.620 174.321 176.870 0.119 0.000 1.013 61 L CA -2.245 52.645 54.840 0.083 0.000 0.819 61 L CB 1.328 43.424 42.059 0.062 0.000 1.227 61 L HN 0.306 nan 8.230 nan 0.000 0.417 62 P HA 0.179 nan 4.420 nan 0.000 0.271 62 P C -0.707 176.625 177.300 0.054 0.000 1.216 62 P CA -0.205 62.941 63.100 0.077 0.000 0.776 62 P CB 0.818 32.557 31.700 0.066 0.000 0.881 63 T N -1.325 113.257 114.554 0.048 0.000 2.892 63 T HA 0.239 4.589 4.350 0.001 0.000 0.280 63 T C 0.999 175.717 174.700 0.030 0.000 1.004 63 T CA -0.358 61.750 62.100 0.013 0.000 0.950 63 T CB 0.172 69.030 68.868 -0.017 0.000 1.309 63 T HN 0.355 nan 8.240 nan 0.000 0.592 64 D N -0.766 119.658 120.400 0.040 0.000 2.363 64 D HA -0.067 4.574 4.640 0.001 0.000 0.220 64 D C 0.920 177.253 176.300 0.054 0.000 0.994 64 D CA 0.427 54.462 54.000 0.058 0.000 0.890 64 D CB -0.873 39.976 40.800 0.082 0.000 0.906 64 D HN 0.850 nan 8.370 nan 0.000 0.530 65 N N -1.773 116.955 118.700 0.046 0.000 2.235 65 N HA 0.292 5.032 4.740 0.001 0.000 0.231 65 N C 1.280 176.811 175.510 0.036 0.000 1.177 65 N CA -0.045 53.027 53.050 0.037 0.000 0.874 65 N CB 0.961 39.466 38.487 0.029 0.000 1.097 65 N HN 0.115 nan 8.380 nan 0.000 0.518 66 G N 1.223 110.048 108.800 0.041 0.000 2.420 66 G HA2 -0.329 3.631 3.960 0.001 0.000 0.221 66 G HA3 -0.329 3.631 3.960 0.001 0.000 0.221 66 G C -0.108 174.828 174.900 0.059 0.000 1.117 66 G CA -0.148 44.978 45.100 0.044 0.000 0.657 66 G HN 0.353 nan 8.290 nan 0.000 0.512 67 K N 1.084 121.533 120.400 0.082 0.000 2.489 67 K HA 0.402 4.722 4.320 0.001 0.000 0.278 67 K C 0.423 177.109 176.600 0.143 0.000 1.000 67 K CA 0.077 56.459 56.287 0.158 0.000 1.012 67 K CB 0.612 33.215 32.500 0.171 0.000 0.903 67 K HN 0.350 nan 8.250 nan 0.000 0.485 68 L N 3.642 124.954 121.223 0.149 0.000 2.334 68 L HA 0.322 4.662 4.340 0.001 0.000 0.277 68 L C -0.043 176.986 176.870 0.265 0.000 1.075 68 L CA -0.585 54.343 54.840 0.148 0.000 0.804 68 L CB 0.464 42.549 42.059 0.043 0.000 1.174 68 L HN 0.544 nan 8.230 nan 0.000 0.438 69 F N 2.289 122.271 119.950 0.054 0.000 2.390 69 F HA 0.180 4.708 4.527 0.000 0.000 0.361 69 F C 0.817 176.634 175.800 0.027 0.000 1.124 69 F CA -0.529 57.464 58.000 -0.012 0.000 1.149 69 F CB 1.161 40.084 39.000 -0.129 0.000 1.160 69 F HN 0.414 nan 8.300 nan 0.000 0.501 70 S N 5.447 121.060 115.700 -0.145 0.000 2.962 70 S HA 0.072 4.542 4.470 0.001 0.000 0.320 70 S C 0.298 174.550 174.600 -0.580 0.000 1.186 70 S CA 0.117 58.103 58.200 -0.357 0.000 1.180 70 S CB -0.306 62.687 63.200 -0.344 0.000 1.491 70 S HN 0.926 nan 8.310 nan 0.000 0.556 71 T N 3.174 117.275 114.554 -0.754 0.000 2.628 71 T HA 0.898 5.248 4.350 0.001 0.000 0.223 71 T C 0.602 175.042 174.700 -0.434 0.000 0.959 71 T CA 0.524 62.231 62.100 -0.655 0.000 1.113 71 T CB 0.755 69.118 68.868 -0.841 0.000 2.140 71 T HN 0.966 nan 8.240 nan 0.000 0.516 72 G N 0.434 109.014 108.800 -0.366 0.000 2.260 72 G HA2 0.095 4.055 3.960 0.001 0.000 0.250 72 G HA3 0.095 4.055 3.960 0.001 0.000 0.250 72 G C -1.325 173.394 174.900 -0.302 0.000 1.340 72 G CA -0.656 44.238 45.100 -0.343 0.000 1.056 72 G HN 0.883 nan 8.290 nan 0.000 0.471 73 N N 0.098 118.602 118.700 -0.327 0.000 2.524 73 N HA 0.425 5.165 4.740 0.001 0.000 0.283 73 N C -0.528 174.899 175.510 -0.139 0.000 1.142 73 N CA -0.608 52.308 53.050 -0.224 0.000 0.984 73 N CB 0.680 38.978 38.487 -0.314 0.000 1.155 73 N HN 0.525 nan 8.380 nan 0.000 0.467 74 H N 3.050 122.024 119.070 -0.160 0.000 2.800 74 H HA 0.141 4.697 4.556 0.001 0.000 0.291 74 H C -1.859 173.356 175.328 -0.188 0.000 1.076 74 H CA -1.935 53.992 56.048 -0.201 0.000 1.452 74 H CB 1.306 30.988 29.762 -0.133 0.000 1.461 74 H HN 0.521 nan 8.280 nan 0.000 0.488 75 P HA -0.173 nan 4.420 nan 0.000 0.215 75 P C 1.729 178.887 177.300 -0.237 0.000 1.153 75 P CA 0.766 63.524 63.100 -0.570 0.000 0.853 75 P CB 0.492 31.673 31.700 -0.866 0.000 0.788 76 I N -0.138 120.436 120.570 0.008 0.000 2.252 76 I HA -0.172 3.999 4.170 0.001 0.000 0.245 76 I C 2.065 178.213 176.117 0.051 0.000 1.102 76 I CA 1.591 62.909 61.300 0.031 0.000 1.385 76 I CB -1.540 36.499 38.000 0.065 0.000 1.064 76 I HN 0.108 nan 8.210 nan 0.000 0.414 77 E N 0.040 120.299 120.200 0.100 0.000 2.153 77 E HA -0.204 4.146 4.350 0.001 0.000 0.194 77 E C 2.073 178.804 176.600 0.219 0.000 0.988 77 E CA 1.777 58.216 56.400 0.065 0.000 0.811 77 E CB -0.025 29.665 29.700 -0.017 0.000 0.746 77 E HN 0.484 nan 8.360 nan 0.000 0.466 78 T N -1.195 113.483 114.554 0.207 0.000 3.037 78 T HA 0.100 4.450 4.350 0.001 0.000 0.252 78 T C 1.682 176.569 174.700 0.312 0.000 1.073 78 T CA 0.054 62.368 62.100 0.358 0.000 1.091 78 T CB 0.173 69.219 68.868 0.296 0.000 0.935 78 T HN 0.014 nan 8.240 nan 0.000 0.488 79 L N -0.155 121.160 121.223 0.154 0.000 2.221 79 L HA 0.265 4.606 4.340 0.001 0.000 0.202 79 L C 2.347 179.291 176.870 0.123 0.000 1.074 79 L CA 0.168 55.133 54.840 0.208 0.000 0.795 79 L CB -0.372 41.774 42.059 0.145 0.000 0.960 79 L HN 0.197 nan 8.230 nan 0.000 0.458 80 L N 0.496 121.747 121.223 0.047 0.000 1.989 80 L HA -0.116 4.224 4.340 0.001 0.000 0.211 80 L C -0.290 176.641 176.870 0.102 0.000 1.071 80 L CA 2.349 57.204 54.840 0.025 0.000 0.749 80 L CB -1.762 40.307 42.059 0.017 0.000 0.890 80 L HN 0.094 nan 8.230 nan 0.000 0.431 81 P HA -0.168 nan 4.420 nan 0.000 0.215 81 P C 2.125 179.378 177.300 -0.078 0.000 1.153 81 P CA 1.372 64.422 63.100 -0.084 0.000 0.853 81 P CB 0.027 31.533 31.700 -0.324 0.000 0.788 82 L N -2.996 118.190 121.223 -0.063 0.000 2.201 82 L HA -0.165 4.176 4.340 0.001 0.000 0.212 82 L C 2.496 179.448 176.870 0.136 0.000 1.105 82 L CA 1.170 56.026 54.840 0.028 0.000 0.775 82 L CB -0.680 41.370 42.059 -0.016 0.000 0.913 82 L HN -0.018 nan 8.230 nan 0.000 0.440 83 Y N -0.350 119.809 120.300 -0.234 0.000 2.184 83 Y HA -0.248 4.302 4.550 0.001 0.000 0.290 83 Y C 2.857 178.623 175.900 -0.223 0.000 1.129 83 Y CA 1.595 59.321 58.100 -0.624 0.000 1.144 83 Y CB -0.136 37.822 38.460 -0.836 0.000 0.995 83 Y HN 0.143 nan 8.280 nan 0.000 0.513 84 H N -0.175 118.936 119.070 0.070 0.000 2.353 84 H HA -0.140 4.416 4.556 0.001 0.000 0.300 84 H C 2.178 177.533 175.328 0.045 0.000 1.090 84 H CA 2.164 58.247 56.048 0.058 0.000 1.327 84 H CB -0.232 29.547 29.762 0.027 0.000 1.383 84 H HN 0.367 nan 8.280 nan 0.000 0.508 85 L N -0.382 120.953 121.223 0.186 0.000 2.291 85 L HA -0.123 4.217 4.340 0.001 0.000 0.214 85 L C 2.632 179.675 176.870 0.287 0.000 1.120 85 L CA 0.564 55.537 54.840 0.221 0.000 0.799 85 L CB -0.400 41.739 42.059 0.134 0.000 0.925 85 L HN 0.357 nan 8.230 nan 0.000 0.446 86 H N 0.256 119.404 119.070 0.130 0.000 2.389 86 H HA -0.087 4.470 4.556 0.001 0.000 0.299 86 H C 2.099 177.439 175.328 0.021 0.000 1.081 86 H CA 1.374 57.496 56.048 0.124 0.000 1.345 86 H CB 0.482 30.307 29.762 0.105 0.000 1.393 86 H HN 0.336 nan 8.280 nan 0.000 0.520 87 A N 0.991 123.810 122.820 -0.000 0.000 1.930 87 A HA -0.013 4.307 4.320 0.001 0.000 0.217 87 A C 2.558 180.136 177.584 -0.010 0.000 1.175 87 A CA 1.329 53.339 52.037 -0.045 0.000 0.627 87 A CB -0.812 18.151 19.000 -0.062 0.000 0.815 87 A HN 0.506 nan 8.150 nan 0.000 0.443 88 A N -1.935 120.924 122.820 0.065 0.000 2.172 88 A HA 0.356 4.676 4.320 0.001 0.000 0.216 88 A C 1.869 179.433 177.584 -0.033 0.000 1.154 88 A CA 1.498 53.589 52.037 0.089 0.000 0.701 88 A CB -0.824 18.320 19.000 0.239 0.000 0.789 88 A HN 1.872 nan 8.150 nan 0.000 0.465 89 G N -2.643 106.109 108.800 -0.079 0.000 2.179 89 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 89 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 89 G C -0.025 174.795 174.900 -0.133 0.000 0.990 89 G CA -0.107 44.893 45.100 -0.168 0.000 0.646 89 G HN 0.352 nan 8.290 nan 0.000 0.517 90 F N 1.924 121.963 119.950 0.148 0.000 2.390 90 F HA 0.621 5.148 4.527 0.001 0.000 0.361 90 F C 0.922 176.855 175.800 0.223 0.000 1.124 90 F CA -0.623 57.493 58.000 0.193 0.000 1.149 90 F CB 1.019 40.091 39.000 0.120 0.000 1.160 90 F HN 0.072 nan 8.300 nan 0.000 0.501 91 E N 3.022 123.447 120.200 0.375 0.000 2.376 91 E HA 0.446 4.796 4.350 0.001 0.000 0.254 91 E C -0.843 176.027 176.600 0.449 0.000 1.213 91 E CA -0.197 56.422 56.400 0.366 0.000 0.945 91 E CB 0.760 30.578 29.700 0.198 0.000 1.057 91 E HN 0.388 nan 8.360 nan 0.000 0.479 92 F N -1.420 118.707 119.950 0.296 0.000 2.613 92 F HA 0.690 5.217 4.527 0.001 0.000 0.314 92 F C -0.861 175.038 175.800 0.165 0.000 1.075 92 F CA -0.896 57.251 58.000 0.245 0.000 0.945 92 F CB 1.504 40.651 39.000 0.244 0.000 1.310 92 F HN 0.276 nan 8.300 nan 0.000 0.467 93 E N 1.381 121.802 120.200 0.368 0.000 2.292 93 E HA 0.611 4.961 4.350 0.001 0.000 0.272 93 E C -1.703 175.029 176.600 0.219 0.000 0.881 93 E CA -1.075 55.434 56.400 0.182 0.000 0.754 93 E CB 3.025 32.856 29.700 0.220 0.000 1.201 93 E HN 0.602 nan 8.360 nan 0.000 0.425 94 V N 1.605 121.572 119.914 0.088 0.000 2.532 94 V HA 0.832 4.952 4.120 0.001 0.000 0.295 94 V C -0.420 175.682 176.094 0.014 0.000 1.041 94 V CA -0.484 61.841 62.300 0.042 0.000 0.926 94 V CB 1.509 33.288 31.823 -0.073 0.000 0.992 94 V HN 0.758 nan 8.190 nan 0.000 0.457 95 A N 2.663 125.485 122.820 0.003 0.000 2.427 95 A HA 0.835 5.156 4.320 0.001 0.000 0.298 95 A C -0.227 177.345 177.584 -0.019 0.000 1.036 95 A CA -0.410 51.617 52.037 -0.016 0.000 0.701 95 A CB 1.845 20.819 19.000 -0.043 0.000 1.250 95 A HN 0.883 nan 8.150 nan 0.000 0.412 96 T N -0.296 114.248 114.554 -0.017 0.000 2.948 96 T HA 0.614 4.964 4.350 0.001 0.000 0.285 96 T C 1.234 175.920 174.700 -0.023 0.000 1.019 96 T CA -0.620 61.465 62.100 -0.025 0.000 1.013 96 T CB 0.786 69.639 68.868 -0.024 0.000 1.117 96 T HN 0.363 nan 8.240 nan 0.000 0.533 97 I N 0.900 121.456 120.570 -0.023 0.000 2.142 97 I HA -0.187 3.983 4.170 0.001 0.000 0.240 97 I C 2.827 178.938 176.117 -0.011 0.000 1.078 97 I CA 1.839 63.130 61.300 -0.015 0.000 1.343 97 I CB -0.365 37.629 38.000 -0.010 0.000 1.046 97 I HN 0.854 nan 8.210 nan 0.000 0.405 98 S N -0.469 115.225 115.700 -0.009 0.000 2.439 98 S HA 0.180 4.651 4.470 0.001 0.000 0.224 98 S C 1.703 176.300 174.600 -0.005 0.000 1.029 98 S CA 0.601 58.798 58.200 -0.005 0.000 0.946 98 S CB 0.664 63.862 63.200 -0.003 0.000 0.797 98 S HN 0.607 nan 8.310 nan 0.000 0.504 99 G N 1.053 109.849 108.800 -0.006 0.000 2.278 99 G HA2 -0.177 3.783 3.960 0.001 0.000 0.210 99 G HA3 -0.177 3.783 3.960 0.001 0.000 0.210 99 G C 0.054 174.955 174.900 0.001 0.000 1.000 99 G CA -0.120 44.978 45.100 -0.003 0.000 0.635 99 G HN 0.480 nan 8.290 nan 0.000 0.495 100 L N 2.417 123.640 121.223 -0.000 0.000 2.492 100 L HA 0.395 4.735 4.340 0.001 0.000 0.280 100 L C 1.881 178.754 176.870 0.005 0.000 1.240 100 L CA 0.160 55.002 54.840 0.004 0.000 0.831 100 L CB 0.223 42.283 42.059 0.002 0.000 1.100 100 L HN 0.575 nan 8.230 nan 0.000 0.505 101 M N -0.577 119.033 119.600 0.017 0.000 2.219 101 M HA 0.177 4.658 4.480 0.001 0.000 0.307 101 M C 0.220 176.520 176.300 0.000 0.000 1.116 101 M CA 0.022 55.342 55.300 0.032 0.000 1.181 101 M CB -0.246 32.390 32.600 0.059 0.000 1.410 101 M HN 0.409 nan 8.290 nan 0.000 0.454 102 T N 1.957 116.513 114.554 0.004 0.000 2.932 102 T HA 0.154 4.504 4.350 0.001 0.000 0.312 102 T C 0.073 174.643 174.700 -0.218 0.000 1.071 102 T CA -0.210 61.804 62.100 -0.144 0.000 1.128 102 T CB 0.220 68.980 68.868 -0.179 0.000 0.984 102 T HN 0.424 nan 8.240 nan 0.000 0.549 103 K N 3.053 123.245 120.400 -0.346 0.000 2.449 103 K HA 0.353 4.674 4.320 0.001 0.000 0.257 103 K C -0.848 175.469 176.600 -0.473 0.000 0.989 103 K CA -0.197 55.916 56.287 -0.290 0.000 0.916 103 K CB 0.973 33.340 32.500 -0.221 0.000 1.136 103 K HN 0.504 nan 8.250 nan 0.000 0.439 104 F N 0.740 120.444 119.950 -0.411 0.000 2.399 104 F HA 0.186 4.713 4.527 0.001 0.000 0.328 104 F C 1.104 176.367 175.800 -0.894 0.000 1.084 104 F CA -0.713 56.806 58.000 -0.803 0.000 1.053 104 F CB 1.368 39.573 39.000 -1.325 0.000 1.209 104 F HN 0.323 nan 8.300 nan 0.000 0.502 105 E N 2.261 122.013 120.200 -0.747 0.000 1.892 105 E HA 0.031 4.381 4.350 0.001 0.000 0.271 105 E C -0.198 175.672 176.600 -1.217 0.000 1.146 105 E CA -0.059 55.627 56.400 -1.190 0.000 1.096 105 E CB 0.006 28.710 29.700 -1.661 0.000 1.155 105 E HN 0.586 nan 8.360 nan 0.000 0.458 106 Y N 0.549 120.460 120.300 -0.648 0.000 2.569 106 Y HA -0.197 4.353 4.550 0.000 0.000 0.293 106 Y C 1.659 177.325 175.900 -0.390 0.000 1.144 106 Y CA 0.646 58.467 58.100 -0.465 0.000 1.321 106 Y CB -0.117 38.185 38.460 -0.262 0.000 0.982 106 Y HN 0.658 nan 8.280 nan 0.000 0.558 107 W N -2.088 119.129 121.300 -0.139 0.000 3.180 107 W HA 0.437 5.098 4.660 0.000 0.000 0.254 107 W C 1.004 177.424 176.519 -0.165 0.000 1.318 107 W CA 0.646 57.887 57.345 -0.174 0.000 1.608 107 W CB -0.502 28.838 29.460 -0.200 0.000 1.124 107 W HN 0.069 nan 8.180 nan 0.000 0.694 108 A N 0.629 123.242 122.820 -0.345 0.000 2.431 108 A HA 0.273 4.593 4.320 0.001 0.000 0.239 108 A C 0.581 177.948 177.584 -0.363 0.000 1.230 108 A CA -0.437 51.399 52.037 -0.336 0.000 0.928 108 A CB -0.284 18.228 19.000 -0.814 0.000 1.006 108 A HN 0.109 nan 8.150 nan 0.000 0.520 109 M N 2.508 121.888 119.600 -0.366 0.000 2.239 109 M HA 0.316 4.796 4.480 0.001 0.000 0.348 109 M C -1.760 174.422 176.300 -0.197 0.000 1.239 109 M CA -1.643 53.452 55.300 -0.341 0.000 1.114 109 M CB 0.119 32.525 32.600 -0.325 0.000 1.641 109 M HN 0.198 nan 8.290 nan 0.000 0.453 117 M N 3.179 122.840 119.600 0.102 0.000 2.067 117 M HA 0.048 4.528 4.480 0.001 0.000 0.260 117 M C -0.545 175.889 176.300 0.224 0.000 1.069 117 M CA 3.023 58.410 55.300 0.146 0.000 1.117 117 M CB -1.016 31.632 32.600 0.080 0.000 1.334 117 M HN 0.400 nan 8.290 nan 0.000 0.407 118 P HA -0.188 nan 4.420 nan 0.000 0.219 118 P C 1.552 179.010 177.300 0.263 0.000 1.146 118 P CA 1.349 64.564 63.100 0.190 0.000 0.808 118 P CB -0.563 31.236 31.700 0.165 0.000 0.779 119 F N 0.618 120.680 119.950 0.188 0.000 2.075 119 F HA -0.181 4.346 4.527 0.001 0.000 0.297 119 F C 2.233 178.192 175.800 0.264 0.000 1.113 119 F CA 1.325 59.452 58.000 0.212 0.000 1.218 119 F CB -1.150 38.010 39.000 0.266 0.000 0.984 119 F HN -0.218 nan 8.300 nan 0.000 0.472 120 F N 1.314 121.327 119.950 0.105 0.000 2.171 120 F HA -0.122 4.405 4.527 0.000 0.000 0.300 120 F C 2.220 178.060 175.800 0.067 0.000 1.090 120 F CA 1.651 59.664 58.000 0.021 0.000 1.293 120 F CB -0.510 38.477 39.000 -0.022 0.000 1.013 120 F HN -0.055 nan 8.300 nan 0.000 0.486 121 E N 0.234 120.412 120.200 -0.037 0.000 2.106 121 E HA -0.213 4.137 4.350 0.001 0.000 0.192 121 E C 2.134 178.661 176.600 -0.122 0.000 0.984 121 E CA 1.172 57.493 56.400 -0.131 0.000 0.806 121 E CB -0.475 29.236 29.700 0.019 0.000 0.750 121 E HN 0.608 nan 8.360 nan 0.000 0.458 122 Q N -0.694 119.090 119.800 -0.027 0.000 2.389 122 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 122 Q C 0.728 176.621 176.000 -0.179 0.000 0.944 122 Q CA 0.683 56.459 55.803 -0.044 0.000 0.908 122 Q CB 0.177 28.952 28.738 0.061 0.000 1.002 122 Q HN 0.339 nan 8.270 nan 0.000 0.493 123 H N -1.909 117.004 119.070 -0.261 0.000 2.893 123 H HA 0.140 4.697 4.556 0.001 0.000 0.270 123 H C 1.114 176.409 175.328 -0.054 0.000 1.095 123 H CA -0.037 55.892 56.048 -0.197 0.000 1.186 123 H CB 0.557 30.189 29.762 -0.217 0.000 1.562 123 H HN -0.019 nan 8.280 nan 0.000 0.536 124 K N 0.551 120.867 120.400 -0.140 0.000 2.089 124 K HA -0.218 4.103 4.320 0.001 0.000 0.210 124 K C 2.275 178.892 176.600 0.028 0.000 1.048 124 K CA 1.676 57.837 56.287 -0.209 0.000 0.926 124 K CB -0.141 32.091 32.500 -0.447 0.000 0.714 124 K HN 0.117 nan 8.250 nan 0.000 0.448 125 S N 0.090 115.760 115.700 -0.050 0.000 2.372 125 S HA -0.164 4.307 4.470 0.001 0.000 0.227 125 S C 1.740 176.328 174.600 -0.021 0.000 1.044 125 S CA 1.767 59.940 58.200 -0.044 0.000 1.050 125 S CB -0.328 62.813 63.200 -0.099 0.000 0.901 125 S HN 0.368 nan 8.310 nan 0.000 0.447 126 L N -0.449 120.732 121.223 -0.070 0.000 2.083 126 L HA -0.039 4.301 4.340 0.001 0.000 0.209 126 L C 2.197 179.022 176.870 -0.075 0.000 1.083 126 L CA 1.253 56.012 54.840 -0.134 0.000 0.752 126 L CB -0.641 41.238 42.059 -0.300 0.000 0.899 126 L HN 0.272 nan 8.230 nan 0.000 0.433 127 F N -0.337 119.721 119.950 0.180 0.000 2.206 127 F HA -0.071 4.457 4.527 0.000 0.000 0.298 127 F C 2.774 178.632 175.800 0.096 0.000 1.090 127 F CA 1.082 59.192 58.000 0.184 0.000 1.323 127 F CB -0.368 38.844 39.000 0.353 0.000 1.028 127 F HN -0.127 nan 8.300 nan 0.000 0.492 128 R N 0.036 120.687 120.500 0.251 0.000 2.119 128 R HA -0.008 4.332 4.340 0.001 0.000 0.222 128 R C -0.249 176.100 176.300 0.081 0.000 1.088 128 R CA 0.977 57.169 56.100 0.152 0.000 0.984 128 R CB -0.259 30.108 30.300 0.112 0.000 0.884 128 R HN 0.259 nan 8.270 nan 0.000 0.447 129 N N 0.897 119.628 118.700 0.052 0.000 2.851 129 N HA 0.221 4.961 4.740 0.001 0.000 0.248 129 N C -2.681 172.835 175.510 0.009 0.000 1.221 129 N CA -1.216 51.846 53.050 0.021 0.000 0.847 129 N CB 1.724 40.212 38.487 0.002 0.000 1.150 129 N HN 0.054 nan 8.380 nan 0.000 0.507 130 P HA 0.294 nan 4.420 nan 0.000 0.280 130 P C -0.598 176.702 177.300 -0.000 0.000 1.272 130 P CA -0.636 62.467 63.100 0.006 0.000 0.819 130 P CB 1.302 33.013 31.700 0.019 0.000 1.122 131 K N 0.097 120.495 120.400 -0.003 0.000 2.098 131 K HA 0.314 4.634 4.320 0.001 0.000 0.257 131 K C 0.193 176.787 176.600 -0.010 0.000 0.999 131 K CA -0.767 55.517 56.287 -0.005 0.000 0.924 131 K CB 0.780 33.279 32.500 -0.001 0.000 1.028 131 K HN 0.331 nan 8.250 nan 0.000 0.466 132 K N 1.544 121.938 120.400 -0.011 0.000 2.298 132 K HA -0.016 4.304 4.320 0.001 0.000 0.280 132 K C 0.979 177.566 176.600 -0.023 0.000 1.032 132 K CA -0.306 55.973 56.287 -0.014 0.000 0.958 132 K CB 0.550 33.044 32.500 -0.011 0.000 0.978 132 K HN 0.412 nan 8.250 nan 0.000 0.472 133 L N 5.301 126.508 121.223 -0.027 0.000 1.994 133 L HA -0.138 4.202 4.340 0.001 0.000 0.208 133 L C 2.087 178.933 176.870 -0.040 0.000 1.071 133 L CA 2.425 57.241 54.840 -0.040 0.000 0.745 133 L CB -1.116 40.922 42.059 -0.035 0.000 0.892 133 L HN 0.937 nan 8.230 nan 0.000 0.431 134 A N -0.732 122.073 122.820 -0.025 0.000 1.927 134 A HA -0.300 4.021 4.320 0.001 0.000 0.220 134 A C 1.993 179.561 177.584 -0.028 0.000 1.185 134 A CA 2.209 54.233 52.037 -0.022 0.000 0.639 134 A CB -0.914 18.080 19.000 -0.011 0.000 0.820 134 A HN 0.568 nan 8.150 nan 0.000 0.451 135 D N -0.320 120.065 120.400 -0.025 0.000 2.084 135 D HA -0.105 4.535 4.640 0.001 0.000 0.194 135 D C 2.127 178.407 176.300 -0.033 0.000 0.990 135 D CA 1.668 55.654 54.000 -0.023 0.000 0.826 135 D CB -0.660 40.130 40.800 -0.016 0.000 0.971 135 D HN 0.265 nan 8.370 nan 0.000 0.453 136 V N 0.873 120.762 119.914 -0.042 0.000 2.392 136 V HA -0.198 3.923 4.120 0.001 0.000 0.249 136 V C 2.685 178.713 176.094 -0.110 0.000 1.059 136 V CA 0.987 63.253 62.300 -0.056 0.000 1.051 136 V CB -0.621 31.152 31.823 -0.082 0.000 0.658 136 V HN 0.043 nan 8.190 nan 0.000 0.455 137 V N 0.470 120.319 119.914 -0.108 0.000 2.343 137 V HA -0.248 3.872 4.120 0.001 0.000 0.247 137 V C 2.749 178.783 176.094 -0.100 0.000 1.051 137 V CA 2.031 64.257 62.300 -0.122 0.000 1.036 137 V CB -1.084 30.700 31.823 -0.065 0.000 0.654 137 V HN 0.567 nan 8.190 nan 0.000 0.451 138 A N -0.570 122.214 122.820 -0.060 0.000 1.972 138 A HA -0.187 4.134 4.320 0.001 0.000 0.219 138 A C 2.420 179.976 177.584 -0.047 0.000 1.169 138 A CA 2.105 54.118 52.037 -0.039 0.000 0.635 138 A CB -0.522 18.465 19.000 -0.023 0.000 0.810 138 A HN 0.525 nan 8.150 nan 0.000 0.446 139 S N -0.487 115.174 115.700 -0.065 0.000 2.453 139 S HA 0.127 4.597 4.470 0.001 0.000 0.231 139 S C 0.673 175.216 174.600 -0.096 0.000 1.005 139 S CA -0.003 58.161 58.200 -0.060 0.000 0.949 139 S CB -0.381 62.793 63.200 -0.044 0.000 0.774 139 S HN 0.486 nan 8.310 nan 0.000 0.510 140 L N 3.812 124.919 121.223 -0.194 0.000 2.499 140 L HA 0.182 4.523 4.340 0.001 0.000 0.273 140 L C 0.544 177.348 176.870 -0.109 0.000 1.195 140 L CA -0.028 54.585 54.840 -0.378 0.000 0.882 140 L CB 0.011 41.546 42.059 -0.874 0.000 1.133 140 L HN 0.472 nan 8.230 nan 0.000 0.483 141 N N 2.060 120.811 118.700 0.085 0.000 3.039 141 N HA 0.297 5.037 4.740 0.001 0.000 0.257 141 N C 0.419 176.220 175.510 0.486 0.000 1.497 141 N CA -0.288 52.941 53.050 0.297 0.000 0.861 141 N CB 1.363 39.942 38.487 0.153 0.000 1.479 141 N HN 0.375 nan 8.380 nan 0.000 0.547 142 A N 0.144 123.153 122.820 0.315 0.000 1.971 142 A HA -0.227 4.093 4.320 0.001 0.000 0.222 142 A C 1.022 178.752 177.584 0.242 0.000 1.182 142 A CA 2.048 54.221 52.037 0.227 0.000 0.649 142 A CB -0.711 18.364 19.000 0.126 0.000 0.818 142 A HN 0.730 nan 8.150 nan 0.000 0.458 143 D N -0.280 120.253 120.400 0.221 0.000 2.368 143 D HA 0.153 4.793 4.640 0.001 0.000 0.218 143 D C -0.092 176.318 176.300 0.183 0.000 1.112 143 D CA 0.029 54.144 54.000 0.192 0.000 0.834 143 D CB 0.213 41.095 40.800 0.138 0.000 0.953 143 D HN 0.236 nan 8.370 nan 0.000 0.505 144 S N 1.216 117.056 115.700 0.233 0.000 2.558 144 S HA -0.033 4.438 4.470 0.001 0.000 0.288 144 S C 1.017 175.630 174.600 0.021 0.000 1.318 144 S CA 0.177 58.443 58.200 0.110 0.000 1.056 144 S CB 0.744 63.994 63.200 0.082 0.000 0.853 144 S HN 0.161 nan 8.310 nan 0.000 0.505 145 E N 1.969 122.038 120.200 -0.218 0.000 2.422 145 E HA 0.071 4.422 4.350 0.001 0.000 0.267 145 E C -1.213 175.089 176.600 -0.496 0.000 1.466 145 E CA 0.096 56.286 56.400 -0.350 0.000 1.767 145 E CB -0.059 29.576 29.700 -0.107 0.000 1.471 145 E HN 0.484 nan 8.360 nan 0.000 0.446 146 Y N 0.108 120.355 120.300 -0.088 0.000 2.334 146 Y HA 0.323 4.873 4.550 0.001 0.000 0.336 146 Y C 0.925 176.883 175.900 0.096 0.000 0.960 146 Y CA -0.829 57.321 58.100 0.083 0.000 1.164 146 Y CB 1.613 40.189 38.460 0.193 0.000 1.155 146 Y HN 0.152 nan 8.280 nan 0.000 0.478 147 A N 2.552 125.523 122.820 0.251 0.000 2.178 147 A HA 0.640 4.960 4.320 0.001 0.000 0.211 147 A C 0.761 178.478 177.584 0.221 0.000 1.157 147 A CA 0.865 53.053 52.037 0.251 0.000 0.780 147 A CB 0.035 19.197 19.000 0.270 0.000 0.828 147 A HN 0.683 nan 8.150 nan 0.000 0.476 148 A N -0.819 122.143 122.820 0.237 0.000 2.605 148 A HA 0.644 4.964 4.320 0.001 0.000 0.294 148 A C -1.244 176.483 177.584 0.239 0.000 1.062 148 A CA -0.391 51.774 52.037 0.214 0.000 0.682 148 A CB 0.687 19.724 19.000 0.062 0.000 1.278 148 A HN 0.157 nan 8.150 nan 0.000 0.410 149 I N 1.886 122.597 120.570 0.234 0.000 2.382 149 I HA 0.380 4.550 4.170 0.001 0.000 0.286 149 I C -1.266 175.017 176.117 0.278 0.000 1.002 149 I CA -0.336 61.090 61.300 0.210 0.000 1.135 149 I CB 1.397 39.513 38.000 0.194 0.000 1.288 149 I HN 0.645 nan 8.210 nan 0.000 0.448 150 F N 8.091 128.084 119.950 0.072 0.000 2.436 150 F HA 0.542 5.069 4.527 0.001 0.000 0.340 150 F C -0.615 175.215 175.800 0.050 0.000 1.113 150 F CA -0.992 57.047 58.000 0.065 0.000 1.022 150 F CB 1.431 40.462 39.000 0.051 0.000 1.128 150 F HN 0.016 nan 8.300 nan 0.000 0.466 151 V N 8.473 128.156 119.914 -0.385 0.000 2.289 151 V HA 0.312 4.432 4.120 0.001 0.000 0.272 151 V C -2.188 173.460 176.094 -0.742 0.000 1.026 151 V CA -1.645 60.359 62.300 -0.493 0.000 0.807 151 V CB 0.808 32.485 31.823 -0.242 0.000 1.044 151 V HN 0.609 nan 8.190 nan 0.000 0.443 152 P HA 0.194 nan 4.420 nan 0.000 0.270 152 P C 0.442 177.559 177.300 -0.304 0.000 1.223 152 P CA 0.457 63.170 63.100 -0.645 0.000 0.785 152 P CB 1.365 32.801 31.700 -0.440 0.000 0.923 153 G N -0.507 108.197 108.800 -0.161 0.000 2.714 153 G HA2 0.594 4.554 3.960 0.001 0.000 0.197 153 G HA3 0.594 4.554 3.960 0.001 0.000 0.197 153 G C 0.064 174.910 174.900 -0.089 0.000 1.449 153 G CA -0.376 44.653 45.100 -0.119 0.000 1.065 153 G HN 0.849 nan 8.290 nan 0.000 0.575 154 G N -2.673 106.087 108.800 -0.068 0.000 2.719 154 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 154 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 154 G C 0.307 175.068 174.900 -0.232 0.000 1.201 154 G CA 0.121 45.181 45.100 -0.067 0.000 0.768 154 G HN 0.822 nan 8.290 nan 0.000 0.629 155 H N 1.117 120.011 119.070 -0.294 0.000 2.561 155 H HA -0.015 4.541 4.556 0.001 0.000 0.278 155 H C 2.582 177.751 175.328 -0.264 0.000 1.014 155 H CA 1.279 57.094 56.048 -0.388 0.000 1.211 155 H CB 0.199 29.855 29.762 -0.177 0.000 1.365 155 H HN 0.708 nan 8.280 nan 0.000 0.594 156 G N 0.564 109.276 108.800 -0.147 0.000 2.484 156 G HA2 -0.101 3.859 3.960 0.001 0.000 0.218 156 G HA3 -0.101 3.859 3.960 0.001 0.000 0.218 156 G C 1.867 176.678 174.900 -0.148 0.000 1.130 156 G CA 0.517 45.518 45.100 -0.165 0.000 0.784 156 G HN 0.411 nan 8.290 nan 0.000 0.543 157 A N 0.462 123.180 122.820 -0.171 0.000 2.121 157 A HA 0.209 4.529 4.320 0.001 0.000 0.218 157 A C 2.188 179.704 177.584 -0.114 0.000 1.154 157 A CA 0.566 52.507 52.037 -0.159 0.000 0.679 157 A CB -0.218 18.663 19.000 -0.199 0.000 0.795 157 A HN 0.372 nan 8.150 nan 0.000 0.458 158 L N -0.370 120.782 121.223 -0.118 0.000 2.478 158 L HA 0.109 4.449 4.340 0.001 0.000 0.223 158 L C 0.038 176.961 176.870 0.088 0.000 1.140 158 L CA 0.189 55.007 54.840 -0.037 0.000 0.842 158 L CB -0.317 41.635 42.059 -0.179 0.000 0.953 158 L HN 0.305 nan 8.230 nan 0.000 0.452 159 I N -0.046 120.539 120.570 0.026 0.000 2.304 159 I HA 0.308 4.478 4.170 0.001 0.000 0.291 159 I C 1.318 177.461 176.117 0.044 0.000 1.018 159 I CA 0.030 61.362 61.300 0.054 0.000 1.260 159 I CB 0.962 38.968 38.000 0.011 0.000 1.390 159 I HN 0.200 nan 8.210 nan 0.000 0.475 160 G N 5.283 114.128 108.800 0.075 0.000 3.444 160 G HA2 -0.320 3.640 3.960 0.001 0.000 0.222 160 G HA3 -0.320 3.640 3.960 0.001 0.000 0.222 160 G C 0.924 175.848 174.900 0.041 0.000 1.358 160 G CA 0.364 45.493 45.100 0.048 0.000 0.880 160 G HN 0.518 nan 8.290 nan 0.000 0.555 161 L N 1.475 122.712 121.223 0.023 0.000 2.051 161 L HA -0.111 4.229 4.340 0.001 0.000 0.214 161 L C 0.135 177.026 176.870 0.034 0.000 1.076 161 L CA 2.545 57.392 54.840 0.010 0.000 0.758 161 L CB -1.861 40.181 42.059 -0.028 0.000 0.890 161 L HN 0.334 nan 8.230 nan 0.000 0.433 162 P HA -0.121 nan 4.420 nan 0.000 0.225 162 P C 0.807 178.121 177.300 0.023 0.000 1.148 162 P CA 1.146 64.286 63.100 0.065 0.000 0.779 162 P CB 0.060 31.840 31.700 0.133 0.000 0.780 163 E N -1.774 118.445 120.200 0.031 0.000 2.603 163 E HA 0.146 4.496 4.350 0.001 0.000 0.211 163 E C 0.013 176.638 176.600 0.041 0.000 0.995 163 E CA 0.008 56.425 56.400 0.029 0.000 0.990 163 E CB 0.261 29.976 29.700 0.024 0.000 1.036 163 E HN -0.016 nan 8.360 nan 0.000 0.475 164 S N 1.325 117.048 115.700 0.039 0.000 2.439 164 S HA 0.100 4.571 4.470 0.001 0.000 0.282 164 S C 1.103 175.728 174.600 0.042 0.000 1.170 164 S CA -0.182 58.039 58.200 0.035 0.000 1.054 164 S CB 1.118 64.332 63.200 0.025 0.000 0.956 164 S HN 0.118 nan 8.310 nan 0.000 0.490 165 Q N 2.831 122.655 119.800 0.040 0.000 2.181 165 Q HA -0.144 4.196 4.340 0.001 0.000 0.205 165 Q C 0.962 176.984 176.000 0.037 0.000 0.980 165 Q CA 1.802 57.631 55.803 0.043 0.000 0.862 165 Q CB 0.124 28.883 28.738 0.035 0.000 0.905 165 Q HN 0.724 nan 8.270 nan 0.000 0.429 166 D N -0.791 119.625 120.400 0.027 0.000 2.123 166 D HA -0.109 4.531 4.640 0.001 0.000 0.200 166 D C 1.926 178.240 176.300 0.024 0.000 0.976 166 D CA 0.826 54.837 54.000 0.018 0.000 0.831 166 D CB -0.046 40.756 40.800 0.004 0.000 0.974 166 D HN 0.089 nan 8.370 nan 0.000 0.469 167 V N 1.906 121.837 119.914 0.028 0.000 2.295 167 V HA -0.268 3.853 4.120 0.001 0.000 0.246 167 V C 2.595 178.731 176.094 0.070 0.000 1.049 167 V CA 1.887 64.212 62.300 0.042 0.000 1.024 167 V CB -0.779 31.066 31.823 0.037 0.000 0.648 167 V HN 0.158 nan 8.190 nan 0.000 0.447 168 A N 0.111 122.972 122.820 0.068 0.000 1.849 168 A HA -0.271 4.049 4.320 0.001 0.000 0.217 168 A C 2.467 180.098 177.584 0.079 0.000 1.202 168 A CA 2.840 54.922 52.037 0.076 0.000 0.629 168 A CB -1.219 17.820 19.000 0.066 0.000 0.834 168 A HN 0.640 nan 8.150 nan 0.000 0.447 169 A N -0.440 122.422 122.820 0.071 0.000 1.892 169 A HA 0.047 4.368 4.320 0.001 0.000 0.218 169 A C 2.552 180.208 177.584 0.119 0.000 1.188 169 A CA 2.755 54.841 52.037 0.082 0.000 0.631 169 A CB -1.205 17.830 19.000 0.059 0.000 0.822 169 A HN 1.305 nan 8.150 nan 0.000 0.447 170 A N -0.565 122.312 122.820 0.096 0.000 1.933 170 A HA -0.045 4.276 4.320 0.001 0.000 0.218 170 A C 2.193 179.910 177.584 0.222 0.000 1.175 170 A CA 1.544 53.657 52.037 0.126 0.000 0.628 170 A CB -0.558 18.466 19.000 0.040 0.000 0.814 170 A HN 0.494 nan 8.150 nan 0.000 0.444 171 L N -0.734 120.581 121.223 0.153 0.000 2.056 171 L HA -0.216 4.124 4.340 0.001 0.000 0.207 171 L C 2.936 179.858 176.870 0.086 0.000 1.078 171 L CA 1.179 56.093 54.840 0.123 0.000 0.749 171 L CB -0.614 41.506 42.059 0.101 0.000 0.901 171 L HN 0.451 nan 8.230 nan 0.000 0.433 172 Q N -0.742 119.115 119.800 0.094 0.000 2.045 172 Q HA -0.303 4.037 4.340 0.001 0.000 0.206 172 Q C 1.960 178.017 176.000 0.095 0.000 0.991 172 Q CA 2.464 58.309 55.803 0.071 0.000 0.851 172 Q CB -0.644 28.144 28.738 0.084 0.000 0.911 172 Q HN 0.623 nan 8.270 nan 0.000 0.418 173 W N 1.368 122.669 121.300 0.001 0.000 2.333 173 W HA -0.225 4.435 4.660 0.001 0.000 0.316 173 W C 2.435 178.957 176.519 0.006 0.000 1.215 173 W CA 2.428 59.780 57.345 0.010 0.000 1.278 173 W CB -0.523 28.950 29.460 0.022 0.000 1.154 173 W HN 0.164 nan 8.180 nan 0.000 0.486 174 A N 0.582 123.454 122.820 0.087 0.000 1.903 174 A HA -0.261 4.059 4.320 0.001 0.000 0.219 174 A C 2.010 179.386 177.584 -0.346 0.000 1.191 174 A CA 2.614 54.529 52.037 -0.203 0.000 0.638 174 A CB -1.155 17.904 19.000 0.097 0.000 0.823 174 A HN 0.453 nan 8.150 nan 0.000 0.451 175 I N -0.959 119.483 120.570 -0.213 0.000 2.163 175 I HA -0.217 3.953 4.170 0.001 0.000 0.240 175 I C 2.498 178.484 176.117 -0.218 0.000 1.081 175 I CA 1.651 62.826 61.300 -0.209 0.000 1.353 175 I CB -0.275 37.626 38.000 -0.166 0.000 1.054 175 I HN 0.274 nan 8.210 nan 0.000 0.407 176 K N 0.752 121.027 120.400 -0.208 0.000 2.160 176 K HA -0.172 4.148 4.320 0.001 0.000 0.206 176 K C 1.080 177.537 176.600 -0.238 0.000 1.047 176 K CA 1.330 57.511 56.287 -0.177 0.000 0.930 176 K CB -0.057 32.370 32.500 -0.122 0.000 0.720 176 K HN 0.356 nan 8.250 nan 0.000 0.450 177 N N 1.220 119.673 118.700 -0.412 0.000 2.251 177 N HA -0.055 4.685 4.740 0.001 0.000 0.217 177 N C -0.766 174.555 175.510 -0.316 0.000 1.124 177 N CA 0.216 53.028 53.050 -0.398 0.000 0.843 177 N CB 0.544 38.650 38.487 -0.636 0.000 1.024 177 N HN 0.126 nan 8.380 nan 0.000 0.501 178 D N 1.213 121.448 120.400 -0.276 0.000 2.699 178 D HA -0.154 4.486 4.640 0.001 0.000 0.239 178 D C -0.427 175.708 176.300 -0.276 0.000 1.136 178 D CA 0.759 54.617 54.000 -0.238 0.000 0.668 178 D CB -0.369 40.329 40.800 -0.171 0.000 1.060 178 D HN 0.167 nan 8.370 nan 0.000 0.429 179 R N -0.419 119.899 120.500 -0.304 0.000 2.607 179 R HA 0.542 4.882 4.340 0.001 0.000 0.261 179 R C 0.489 176.667 176.300 -0.204 0.000 1.051 179 R CA -0.611 55.363 56.100 -0.209 0.000 1.110 179 R CB 0.097 30.279 30.300 -0.197 0.000 1.158 179 R HN 0.010 nan 8.270 nan 0.000 0.543 180 F N -0.112 119.804 119.950 -0.056 0.000 2.429 180 F HA 0.217 4.744 4.527 0.000 0.000 0.348 180 F C 0.511 176.310 175.800 -0.002 0.000 1.109 180 F CA -0.092 57.880 58.000 -0.046 0.000 1.232 180 F CB 0.969 39.921 39.000 -0.080 0.000 1.157 180 F HN -0.095 nan 8.300 nan 0.000 0.564 181 V N 5.233 125.265 119.914 0.198 0.000 2.483 181 V HA 0.439 4.560 4.120 0.001 0.000 0.297 181 V C -0.374 175.871 176.094 0.252 0.000 1.027 181 V CA -0.692 61.720 62.300 0.187 0.000 0.855 181 V CB 1.554 33.415 31.823 0.063 0.000 0.995 181 V HN 0.469 nan 8.190 nan 0.000 0.424 182 I N 3.678 124.437 120.570 0.315 0.000 2.465 182 I HA 0.743 4.913 4.170 0.001 0.000 0.291 182 I C 0.072 176.461 176.117 0.454 0.000 1.014 182 I CA 0.172 61.687 61.300 0.359 0.000 1.093 182 I CB 2.121 40.289 38.000 0.281 0.000 1.267 182 I HN 0.636 nan 8.210 nan 0.000 0.431 183 S N 5.734 121.645 115.700 0.352 0.000 2.656 183 S HA 0.941 5.411 4.470 0.001 0.000 0.273 183 S C -1.617 173.093 174.600 0.184 0.000 1.168 183 S CA -0.599 57.720 58.200 0.197 0.000 0.817 183 S CB 1.611 64.847 63.200 0.060 0.000 1.146 183 S HN 0.643 nan 8.310 nan 0.000 0.475 184 L N -0.772 120.498 121.223 0.078 0.000 2.921 184 L HA 0.679 5.019 4.340 0.001 0.000 0.261 184 L C 0.285 177.179 176.870 0.040 0.000 0.984 184 L CA -0.855 54.044 54.840 0.097 0.000 0.951 184 L CB 0.602 42.743 42.059 0.137 0.000 1.495 184 L HN 1.028 nan 8.230 nan 0.000 0.414 185 C N 0.450 119.806 119.300 0.093 0.000 0.175 185 C HA -0.299 4.161 4.460 0.001 0.000 0.017 185 C C 1.825 176.762 174.990 -0.087 0.000 0.172 185 C CA 1.958 61.028 59.018 0.087 0.000 0.499 185 C CB -1.859 25.909 27.740 0.046 0.000 3.212 185 C HN 1.209 nan 8.230 nan 0.000 1.118 186 H N 0.941 119.828 119.070 -0.306 0.000 2.539 186 H HA 0.247 4.803 4.556 0.001 0.000 0.269 186 H C 1.754 176.765 175.328 -0.527 0.000 0.980 186 H CA 1.341 56.984 56.048 -0.675 0.000 1.152 186 H CB -0.547 28.738 29.762 -0.794 0.000 1.407 186 H HN 0.765 nan 8.280 nan 0.000 0.564 187 G N 2.234 110.890 108.800 -0.240 0.000 2.599 187 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 187 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 187 G C -0.542 174.105 174.900 -0.422 0.000 1.193 187 G CA 0.774 45.704 45.100 -0.284 0.000 0.778 187 G HN 0.338 nan 8.290 nan 0.000 0.589 188 P HA -0.158 nan 4.420 nan 0.000 0.218 188 P C 1.970 178.991 177.300 -0.465 0.000 1.147 188 P CA 1.818 64.499 63.100 -0.698 0.000 0.827 188 P CB -0.251 31.444 31.700 -0.008 0.000 0.778 189 A N -0.335 122.363 122.820 -0.203 0.000 2.131 189 A HA -0.132 4.189 4.320 0.001 0.000 0.220 189 A C 2.243 179.813 177.584 -0.024 0.000 1.158 189 A CA 1.790 53.842 52.037 0.026 0.000 0.665 189 A CB -1.340 17.613 19.000 -0.079 0.000 0.795 189 A HN 0.241 nan 8.150 nan 0.000 0.460 190 A N -0.616 122.070 122.820 -0.224 0.000 1.930 190 A HA 0.035 4.355 4.320 0.001 0.000 0.217 190 A C 1.718 179.322 177.584 0.033 0.000 1.175 190 A CA 1.381 53.341 52.037 -0.128 0.000 0.627 190 A CB -0.702 18.180 19.000 -0.198 0.000 0.815 190 A HN 0.467 nan 8.150 nan 0.000 0.443 191 F N -0.340 119.647 119.950 0.061 0.000 2.307 191 F HA -0.108 4.419 4.527 0.001 0.000 0.301 191 F C 1.760 177.583 175.800 0.039 0.000 1.076 191 F CA -0.004 58.023 58.000 0.044 0.000 1.383 191 F CB -1.008 38.023 39.000 0.052 0.000 1.055 191 F HN 0.088 nan 8.300 nan 0.000 0.526 192 L N 0.199 121.546 121.223 0.207 0.000 2.351 192 L HA -0.159 4.181 4.340 0.001 0.000 0.220 192 L C 2.437 179.328 176.870 0.035 0.000 1.127 192 L CA 1.294 56.196 54.840 0.103 0.000 0.786 192 L CB -1.848 40.259 42.059 0.080 0.000 0.914 192 L HN 0.164 nan 8.230 nan 0.000 0.443 193 A N -1.151 121.712 122.820 0.072 0.000 2.067 193 A HA -0.084 4.236 4.320 0.001 0.000 0.219 193 A C 2.093 179.699 177.584 0.037 0.000 1.158 193 A CA 0.897 52.963 52.037 0.049 0.000 0.661 193 A CB -0.457 18.585 19.000 0.070 0.000 0.801 193 A HN 0.433 nan 8.150 nan 0.000 0.452 194 L N -1.382 119.867 121.223 0.045 0.000 2.591 194 L HA 0.103 4.444 4.340 0.001 0.000 0.228 194 L C 2.217 179.074 176.870 -0.022 0.000 1.133 194 L CA -0.007 54.850 54.840 0.027 0.000 0.880 194 L CB -0.308 41.770 42.059 0.032 0.000 1.033 194 L HN 0.287 nan 8.230 nan 0.000 0.450 195 R N 0.166 120.605 120.500 -0.101 0.000 2.133 195 R HA -0.238 4.102 4.340 0.001 0.000 0.245 195 R C 1.724 177.886 176.300 -0.231 0.000 1.137 195 R CA 2.253 58.211 56.100 -0.236 0.000 0.947 195 R CB -0.367 29.651 30.300 -0.470 0.000 0.865 195 R HN 0.495 nan 8.270 nan 0.000 0.437 196 H N -1.357 117.721 119.070 0.014 0.000 2.548 196 H HA 0.187 4.743 4.556 0.001 0.000 0.265 196 H C 1.166 176.503 175.328 0.014 0.000 0.969 196 H CA -0.035 56.019 56.048 0.010 0.000 1.155 196 H CB 0.377 30.142 29.762 0.005 0.000 1.394 196 H HN 0.296 nan 8.280 nan 0.000 0.570 197 G N 0.526 109.383 108.800 0.094 0.000 2.580 197 G HA2 -0.101 3.859 3.960 0.001 0.000 0.225 197 G HA3 -0.101 3.859 3.960 0.001 0.000 0.225 197 G C 0.767 175.696 174.900 0.048 0.000 1.521 197 G CA 0.243 45.383 45.100 0.067 0.000 1.068 197 G HN 0.416 nan 8.290 nan 0.000 0.564 198 D N -1.275 119.146 120.400 0.035 0.000 2.346 198 D HA -0.062 4.579 4.640 0.001 0.000 0.206 198 D C 0.653 176.965 176.300 0.021 0.000 1.001 198 D CA 0.102 54.118 54.000 0.027 0.000 0.871 198 D CB -0.211 40.603 40.800 0.024 0.000 0.943 198 D HN 0.546 nan 8.370 nan 0.000 0.518 199 N N 1.538 120.248 118.700 0.017 0.000 2.573 199 N HA -0.096 4.644 4.740 0.001 0.000 0.275 199 N C -1.869 173.647 175.510 0.011 0.000 1.208 199 N CA -0.018 53.038 53.050 0.010 0.000 0.688 199 N CB 0.124 38.620 38.487 0.014 0.000 0.882 199 N HN 0.147 nan 8.380 nan 0.000 0.548 200 P HA -0.045 nan 4.420 nan 0.000 0.233 200 P C 1.227 178.537 177.300 0.017 0.000 1.167 200 P CA 0.276 63.378 63.100 0.003 0.000 0.770 200 P CB 0.296 31.979 31.700 -0.030 0.000 0.837 201 L N -0.388 120.805 121.223 -0.049 0.000 2.592 201 L HA 0.195 4.535 4.340 0.001 0.000 0.227 201 L C 0.778 177.737 176.870 0.149 0.000 1.127 201 L CA -0.143 54.644 54.840 -0.090 0.000 0.884 201 L CB -1.760 40.110 42.059 -0.315 0.000 1.065 201 L HN -0.069 nan 8.230 nan 0.000 0.457 202 N N 0.726 119.491 118.700 0.107 0.000 2.292 202 N HA 0.127 4.868 4.740 0.001 0.000 0.258 202 N C 1.417 176.992 175.510 0.109 0.000 1.261 202 N CA 1.422 54.526 53.050 0.090 0.000 0.845 202 N CB 0.460 38.977 38.487 0.050 0.000 1.064 202 N HN 0.367 nan 8.380 nan 0.000 0.471 203 G N 2.163 111.006 108.800 0.073 0.000 2.268 203 G HA2 -0.310 3.651 3.960 0.001 0.000 0.240 203 G HA3 -0.310 3.651 3.960 0.001 0.000 0.240 203 G C 0.066 174.967 174.900 0.002 0.000 1.010 203 G CA 0.276 45.383 45.100 0.012 0.000 0.618 203 G HN 0.615 nan 8.290 nan 0.000 0.516 204 Y N 2.146 122.433 120.300 -0.022 0.000 2.652 204 Y HA 0.402 4.952 4.550 0.001 0.000 0.344 204 Y C 1.174 177.091 175.900 0.028 0.000 1.254 204 Y CA 1.130 59.222 58.100 -0.014 0.000 1.480 204 Y CB 0.847 39.269 38.460 -0.063 0.000 1.345 204 Y HN 0.209 nan 8.280 nan 0.000 0.617 205 S N 3.905 119.738 115.700 0.221 0.000 2.482 205 S HA 0.791 5.261 4.470 0.001 0.000 0.303 205 S C -0.916 173.854 174.600 0.283 0.000 1.091 205 S CA -0.802 57.514 58.200 0.194 0.000 1.057 205 S CB 1.167 64.463 63.200 0.161 0.000 1.031 205 S HN 0.527 nan 8.310 nan 0.000 0.485 206 I N -2.099 118.589 120.570 0.197 0.000 2.913 206 I HA 0.657 4.827 4.170 0.001 0.000 0.302 206 I C -1.070 175.116 176.117 0.116 0.000 1.246 206 I CA -0.893 60.548 61.300 0.235 0.000 1.010 206 I CB 1.353 39.523 38.000 0.284 0.000 1.259 206 I HN 0.470 nan 8.210 nan 0.000 0.434 207 C N 3.871 123.255 119.300 0.139 0.000 2.452 207 C HA 0.921 5.382 4.460 0.001 0.000 0.379 207 C C 0.639 175.710 174.990 0.135 0.000 1.275 207 C CA 0.356 59.428 59.018 0.090 0.000 2.056 207 C CB -0.163 27.638 27.740 0.102 0.000 2.506 207 C HN 0.962 nan 8.230 nan 0.000 0.560 208 A N 2.519 125.405 122.820 0.110 0.000 2.609 208 A HA 0.687 5.008 4.320 0.001 0.000 0.291 208 A C -0.959 176.725 177.584 0.166 0.000 1.096 208 A CA -0.535 51.614 52.037 0.186 0.000 0.684 208 A CB 0.416 19.569 19.000 0.255 0.000 1.282 208 A HN 0.671 nan 8.150 nan 0.000 0.412 209 F N 1.850 121.856 119.950 0.094 0.000 2.578 209 F HA 0.385 4.912 4.527 0.001 0.000 0.381 209 F C -1.962 173.856 175.800 0.030 0.000 1.069 209 F CA -0.993 57.023 58.000 0.027 0.000 1.231 209 F CB 0.614 39.514 39.000 -0.166 0.000 1.086 209 F HN 0.225 nan 8.300 nan 0.000 0.564 210 P HA 0.009 nan 4.420 nan 0.000 0.267 210 P C -0.067 177.171 177.300 -0.105 0.000 1.205 210 P CA 0.174 63.100 63.100 -0.290 0.000 0.765 210 P CB 0.653 32.128 31.700 -0.375 0.000 0.828 211 D N 2.936 123.295 120.400 -0.069 0.000 2.144 211 D HA -0.146 4.494 4.640 0.001 0.000 0.199 211 D C 1.861 178.150 176.300 -0.020 0.000 0.984 211 D CA 1.566 55.582 54.000 0.026 0.000 0.834 211 D CB -0.458 40.264 40.800 -0.129 0.000 0.955 211 D HN 0.370 nan 8.370 nan 0.000 0.465 212 A N 0.182 122.947 122.820 -0.092 0.000 2.168 212 A HA 0.171 4.492 4.320 0.001 0.000 0.215 212 A C 2.108 179.684 177.584 -0.014 0.000 1.152 212 A CA 1.435 53.424 52.037 -0.080 0.000 0.716 212 A CB -0.218 18.723 19.000 -0.099 0.000 0.794 212 A HN 0.213 nan 8.150 nan 0.000 0.465 213 A N -0.603 122.216 122.820 -0.002 0.000 1.984 213 A HA 0.014 4.334 4.320 0.001 0.000 0.214 213 A C 1.662 179.430 177.584 0.305 0.000 1.173 213 A CA 1.160 53.233 52.037 0.061 0.000 0.673 213 A CB -0.174 18.707 19.000 -0.198 0.000 0.830 213 A HN 0.347 nan 8.150 nan 0.000 0.453 214 D N -0.017 120.654 120.400 0.452 0.000 2.269 214 D HA -0.053 4.587 4.640 0.001 0.000 0.208 214 D C 1.500 178.041 176.300 0.402 0.000 0.963 214 D CA 0.936 55.263 54.000 0.544 0.000 0.864 214 D CB -0.014 41.217 40.800 0.717 0.000 0.936 214 D HN 0.385 nan 8.370 nan 0.000 0.505 215 K N -0.016 120.563 120.400 0.299 0.000 2.432 215 K HA 0.025 4.346 4.320 0.001 0.000 0.196 215 K C 1.737 178.482 176.600 0.242 0.000 1.038 215 K CA 0.568 57.024 56.287 0.283 0.000 0.986 215 K CB 0.400 32.953 32.500 0.090 0.000 0.782 215 K HN -0.020 nan 8.250 nan 0.000 0.485 216 Q N -1.272 118.631 119.800 0.170 0.000 2.353 216 Q HA 0.027 4.368 4.340 0.001 0.000 0.240 216 Q C 1.853 177.904 176.000 0.084 0.000 0.868 216 Q CA 1.070 56.944 55.803 0.117 0.000 0.944 216 Q CB 0.659 29.445 28.738 0.080 0.000 1.104 216 Q HN 0.391 nan 8.270 nan 0.000 0.531 217 T N -0.620 113.992 114.554 0.097 0.000 2.833 217 T HA -0.045 4.305 4.350 0.001 0.000 0.269 217 T C -1.106 173.600 174.700 0.010 0.000 1.054 217 T CA 0.722 62.863 62.100 0.069 0.000 1.135 217 T CB -1.302 67.633 68.868 0.112 0.000 0.869 217 T HN 0.025 nan 8.240 nan 0.000 0.466 218 P HA -0.087 nan 4.420 nan 0.000 0.217 218 P C 1.547 178.775 177.300 -0.119 0.000 1.148 218 P CA 1.065 64.032 63.100 -0.223 0.000 0.828 218 P CB -0.144 31.244 31.700 -0.519 0.000 0.783 219 E N -0.392 119.782 120.200 -0.044 0.000 2.267 219 E HA -0.151 4.199 4.350 0.001 0.000 0.197 219 E C 1.726 178.339 176.600 0.021 0.000 0.998 219 E CA 1.032 57.433 56.400 0.002 0.000 0.830 219 E CB -0.603 29.120 29.700 0.038 0.000 0.751 219 E HN 0.501 nan 8.360 nan 0.000 0.491 220 I N -4.455 116.145 120.570 0.050 0.000 3.974 220 I HA 0.466 4.636 4.170 0.001 0.000 0.334 220 I C 1.059 177.245 176.117 0.114 0.000 1.437 220 I CA 0.328 61.705 61.300 0.127 0.000 1.113 220 I CB 0.668 38.798 38.000 0.217 0.000 1.063 220 I HN 0.002 nan 8.210 nan 0.000 0.400 221 G N 1.136 109.946 108.800 0.017 0.000 2.159 221 G HA2 -0.411 3.549 3.960 0.001 0.000 0.256 221 G HA3 -0.411 3.549 3.960 0.001 0.000 0.256 221 G C 0.579 175.448 174.900 -0.051 0.000 0.977 221 G CA 0.603 45.682 45.100 -0.035 0.000 0.652 221 G HN 0.529 nan 8.290 nan 0.000 0.531 222 Y N 0.533 120.729 120.300 -0.174 0.000 2.165 222 Y HA 0.299 4.849 4.550 0.001 0.000 0.286 222 Y C 1.701 177.321 175.900 -0.467 0.000 1.155 222 Y CA 2.126 60.079 58.100 -0.246 0.000 1.164 222 Y CB 0.059 38.408 38.460 -0.185 0.000 0.978 222 Y HN 0.377 nan 8.280 nan 0.000 0.513 223 M N -0.009 119.256 119.600 -0.559 0.000 2.602 223 M HA 0.288 4.768 4.480 0.001 0.000 0.312 223 M C -1.891 174.118 176.300 -0.486 0.000 1.181 223 M CA -1.918 52.830 55.300 -0.920 0.000 0.910 223 M CB 2.250 34.172 32.600 -1.129 0.000 1.723 223 M HN -0.237 nan 8.290 nan 0.000 0.459 224 P HA 0.175 nan 4.420 nan 0.000 0.253 224 P C 0.061 177.198 177.300 -0.273 0.000 1.260 224 P CA 0.505 63.407 63.100 -0.330 0.000 0.800 224 P CB 0.371 31.933 31.700 -0.230 0.000 1.162 225 G N -1.374 107.252 108.800 -0.290 0.000 2.430 225 G HA2 0.241 4.202 3.960 0.001 0.000 0.300 225 G HA3 0.241 4.202 3.960 0.001 0.000 0.300 225 G C -1.654 173.071 174.900 -0.291 0.000 1.330 225 G CA -0.640 44.327 45.100 -0.222 0.000 0.813 225 G HN -0.006 nan 8.290 nan 0.000 0.487 226 H N -0.423 118.614 119.070 -0.055 0.000 2.496 226 H HA 0.457 5.013 4.556 0.000 0.000 0.342 226 H C 0.228 175.511 175.328 -0.075 0.000 1.170 226 H CA -0.302 55.734 56.048 -0.020 0.000 1.274 226 H CB 1.690 31.487 29.762 0.057 0.000 1.538 226 H HN 0.212 nan 8.280 nan 0.000 0.542 227 L N 1.157 122.370 121.223 -0.017 0.000 2.426 227 L HA -0.022 4.318 4.340 0.001 0.000 0.271 227 L C 1.822 178.512 176.870 -0.300 0.000 1.169 227 L CA -0.121 54.559 54.840 -0.267 0.000 0.836 227 L CB 0.772 42.533 42.059 -0.496 0.000 1.112 227 L HN 0.781 nan 8.230 nan 0.000 0.465 228 T N -1.887 112.526 114.554 -0.235 0.000 3.023 228 T HA -0.006 4.344 4.350 0.001 0.000 0.266 228 T C 0.179 174.902 174.700 0.038 0.000 1.093 228 T CA -0.001 62.074 62.100 -0.043 0.000 1.129 228 T CB 0.060 68.981 68.868 0.088 0.000 0.899 228 T HN 0.670 nan 8.240 nan 0.000 0.491 229 W N -0.714 120.460 121.300 -0.211 0.000 3.042 229 W HA 0.620 5.281 4.660 0.000 0.000 0.342 229 W C -2.394 173.942 176.519 -0.304 0.000 1.240 229 W CA -1.893 55.355 57.345 -0.162 0.000 1.166 229 W CB 0.625 30.091 29.460 0.009 0.000 1.469 229 W HN -0.165 nan 8.180 nan 0.000 0.579 230 Y N 2.462 123.083 120.300 0.536 0.000 2.326 230 Y HA 0.190 4.740 4.550 0.001 0.000 0.329 230 Y C 1.064 177.292 175.900 0.546 0.000 0.973 230 Y CA -1.131 57.198 58.100 0.380 0.000 1.162 230 Y CB 1.202 39.789 38.460 0.212 0.000 1.147 230 Y HN 0.359 nan 8.280 nan 0.000 0.456 231 F N 0.222 120.476 119.950 0.507 0.000 2.234 231 F HA 0.118 4.645 4.527 0.000 0.000 0.299 231 F C 1.654 177.637 175.800 0.305 0.000 1.087 231 F CA 1.326 59.639 58.000 0.522 0.000 1.340 231 F CB -1.009 38.239 39.000 0.414 0.000 1.031 231 F HN 0.530 nan 8.300 nan 0.000 0.500 232 G N 0.841 109.176 108.800 -0.776 0.000 2.459 232 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 232 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 232 G C 1.546 176.349 174.900 -0.162 0.000 1.183 232 G CA 0.983 45.722 45.100 -0.601 0.000 0.776 232 G HN 0.354 nan 8.290 nan 0.000 0.552 233 E N 0.764 120.943 120.200 -0.035 0.000 2.049 233 E HA -0.132 4.218 4.350 0.001 0.000 0.198 233 E C 2.520 179.158 176.600 0.064 0.000 1.007 233 E CA 1.071 57.491 56.400 0.033 0.000 0.809 233 E CB -0.293 29.466 29.700 0.099 0.000 0.749 233 E HN 0.391 nan 8.360 nan 0.000 0.450 234 E N 0.583 120.860 120.200 0.129 0.000 2.153 234 E HA -0.106 4.244 4.350 0.001 0.000 0.194 234 E C 2.383 179.035 176.600 0.087 0.000 0.988 234 E CA 0.387 56.854 56.400 0.112 0.000 0.811 234 E CB -0.273 29.516 29.700 0.148 0.000 0.746 234 E HN 0.299 nan 8.360 nan 0.000 0.466 235 L N 0.657 121.941 121.223 0.101 0.000 2.109 235 L HA -0.132 4.208 4.340 0.001 0.000 0.207 235 L C 2.415 179.325 176.870 0.067 0.000 1.086 235 L CA 0.965 55.871 54.840 0.110 0.000 0.760 235 L CB -0.174 41.968 42.059 0.138 0.000 0.910 235 L HN 0.059 nan 8.230 nan 0.000 0.437 236 K N 0.179 120.598 120.400 0.033 0.000 2.025 236 K HA -0.193 4.127 4.320 0.001 0.000 0.207 236 K C 2.079 178.694 176.600 0.024 0.000 1.049 236 K CA 1.135 57.435 56.287 0.020 0.000 0.933 236 K CB -0.127 32.372 32.500 -0.002 0.000 0.714 236 K HN 0.240 nan 8.250 nan 0.000 0.438 237 K N 0.787 121.202 120.400 0.026 0.000 2.074 237 K HA -0.143 4.178 4.320 0.001 0.000 0.209 237 K C 2.177 178.789 176.600 0.019 0.000 1.048 237 K CA 1.525 57.824 56.287 0.021 0.000 0.926 237 K CB -0.105 32.408 32.500 0.022 0.000 0.713 237 K HN 0.131 nan 8.250 nan 0.000 0.444 238 M N -1.137 118.479 119.600 0.026 0.000 2.229 238 M HA -0.117 4.364 4.480 0.001 0.000 0.264 238 M C 0.755 177.073 176.300 0.031 0.000 1.063 238 M CA 1.929 57.243 55.300 0.023 0.000 1.114 238 M CB 0.382 33.003 32.600 0.036 0.000 1.387 238 M HN 0.427 nan 8.290 nan 0.000 0.420 239 G N -0.139 108.684 108.800 0.039 0.000 2.200 239 G HA2 -0.093 3.868 3.960 0.001 0.000 0.145 239 G HA3 -0.093 3.868 3.960 0.001 0.000 0.145 239 G C -0.024 174.907 174.900 0.052 0.000 1.021 239 G CA -0.305 44.817 45.100 0.037 0.000 0.720 239 G HN 0.361 nan 8.290 nan 0.000 0.494 240 M N 0.236 119.878 119.600 0.070 0.000 2.368 240 M HA 0.417 4.898 4.480 0.001 0.000 0.311 240 M C -0.040 176.300 176.300 0.067 0.000 1.168 240 M CA -0.358 54.998 55.300 0.092 0.000 1.044 240 M CB 0.928 33.608 32.600 0.134 0.000 1.506 240 M HN 0.105 nan 8.290 nan 0.000 0.475 241 N N 1.173 119.915 118.700 0.070 0.000 2.476 241 N HA 0.427 5.167 4.740 0.001 0.000 0.257 241 N C -1.326 174.202 175.510 0.030 0.000 0.970 241 N CA -0.329 52.742 53.050 0.034 0.000 0.938 241 N CB 1.043 39.542 38.487 0.020 0.000 1.144 241 N HN 0.447 nan 8.380 nan 0.000 0.500 242 I N 3.611 124.182 120.570 0.001 0.000 2.379 242 I HA 0.104 4.275 4.170 0.001 0.000 0.290 242 I C 1.504 177.586 176.117 -0.059 0.000 1.063 242 I CA -0.105 61.182 61.300 -0.022 0.000 1.351 242 I CB 0.554 38.520 38.000 -0.055 0.000 1.410 242 I HN 0.650 nan 8.210 nan 0.000 0.505 243 I N 3.441 123.957 120.570 -0.090 0.000 3.793 243 I HA 0.162 4.332 4.170 0.001 0.000 0.315 243 I C 0.231 176.275 176.117 -0.121 0.000 1.275 243 I CA 0.036 61.255 61.300 -0.135 0.000 1.214 243 I CB -0.252 37.588 38.000 -0.267 0.000 1.018 243 I HN 0.587 nan 8.210 nan 0.000 0.439 244 N N 1.812 120.451 118.700 -0.101 0.000 2.296 244 N HA 0.102 4.843 4.740 0.001 0.000 0.294 244 N C -0.540 174.906 175.510 -0.106 0.000 1.033 244 N CA -0.443 52.548 53.050 -0.097 0.000 0.839 244 N CB 1.677 40.112 38.487 -0.086 0.000 1.395 244 N HN 0.242 nan 8.380 nan 0.000 0.479 245 D N 0.019 120.354 120.400 -0.108 0.000 2.395 245 D HA 0.044 4.684 4.640 0.001 0.000 0.213 245 D C -0.866 175.349 176.300 -0.141 0.000 1.110 245 D CA 0.063 53.991 54.000 -0.121 0.000 0.835 245 D CB 0.129 40.869 40.800 -0.099 0.000 0.965 245 D HN 0.633 nan 8.370 nan 0.000 0.505 246 D N -0.079 120.234 120.400 -0.144 0.000 2.559 246 D HA 0.372 5.013 4.640 0.001 0.000 0.250 246 D C -0.516 175.678 176.300 -0.177 0.000 1.135 246 D CA -0.887 53.018 54.000 -0.159 0.000 0.955 246 D CB 0.874 41.601 40.800 -0.122 0.000 1.442 246 D HN -0.043 nan 8.370 nan 0.000 0.471 247 I N 0.535 120.991 120.570 -0.189 0.000 2.312 247 I HA 0.308 4.478 4.170 0.001 0.000 0.290 247 I C 0.714 176.732 176.117 -0.165 0.000 1.008 247 I CA -0.156 61.046 61.300 -0.165 0.000 1.226 247 I CB 1.618 39.522 38.000 -0.161 0.000 1.371 247 I HN 0.656 nan 8.210 nan 0.000 0.468 248 T N 0.131 114.615 114.554 -0.117 0.000 3.046 248 T HA 0.258 4.608 4.350 0.001 0.000 0.270 248 T C 1.073 175.731 174.700 -0.071 0.000 0.920 248 T CA 0.301 62.324 62.100 -0.129 0.000 0.874 248 T CB 0.722 69.538 68.868 -0.086 0.000 1.214 248 T HN 0.849 nan 8.240 nan 0.000 0.536 249 G N 2.085 110.898 108.800 0.022 0.000 2.171 249 G HA2 -0.241 3.720 3.960 0.001 0.000 0.238 249 G HA3 -0.241 3.720 3.960 0.001 0.000 0.238 249 G C -0.090 174.852 174.900 0.071 0.000 1.039 249 G CA -0.033 45.135 45.100 0.114 0.000 0.759 249 G HN 0.792 nan 8.290 nan 0.000 0.501 250 R N -0.139 120.390 120.500 0.047 0.000 2.490 250 R HA 0.551 4.891 4.340 0.001 0.000 0.280 250 R C 0.762 177.108 176.300 0.076 0.000 1.077 250 R CA 0.297 56.424 56.100 0.046 0.000 1.065 250 R CB 0.788 31.100 30.300 0.020 0.000 1.003 250 R HN 0.642 nan 8.270 nan 0.000 0.470 251 V N 0.672 120.638 119.914 0.086 0.000 2.960 251 V HA 0.590 4.710 4.120 0.001 0.000 0.315 251 V C -0.657 175.545 176.094 0.179 0.000 1.087 251 V CA -0.802 61.565 62.300 0.112 0.000 0.982 251 V CB 1.898 33.762 31.823 0.068 0.000 1.039 251 V HN 0.866 nan 8.190 nan 0.000 0.437 252 H N 1.851 120.955 119.070 0.056 0.000 3.012 252 H HA 0.515 5.071 4.556 0.001 0.000 0.367 252 H C -1.685 173.687 175.328 0.074 0.000 1.211 252 H CA -0.783 55.300 56.048 0.058 0.000 1.139 252 H CB 2.644 32.443 29.762 0.062 0.000 1.838 252 H HN 0.889 nan 8.280 nan 0.000 0.550 253 K N 3.024 123.076 120.400 -0.579 0.000 2.413 253 K HA 0.153 4.473 4.320 0.001 0.000 0.257 253 K C -1.650 174.688 176.600 -0.438 0.000 0.946 253 K CA -0.600 55.486 56.287 -0.335 0.000 0.823 253 K CB 1.221 33.618 32.500 -0.171 0.000 1.109 253 K HN 0.517 nan 8.250 nan 0.000 0.427 254 D N 4.941 125.267 120.400 -0.123 0.000 2.432 254 D HA 0.304 4.945 4.640 0.001 0.000 0.265 254 D C 0.035 176.378 176.300 0.071 0.000 1.160 254 D CA -0.044 53.950 54.000 -0.010 0.000 0.911 254 D CB 0.273 41.162 40.800 0.148 0.000 1.052 254 D HN 0.816 nan 8.370 nan 0.000 0.508 255 R N 1.487 121.982 120.500 -0.009 0.000 4.025 255 R HA -0.292 4.049 4.340 0.001 0.000 0.279 255 R C 0.552 176.839 176.300 -0.022 0.000 0.251 255 R CA 1.693 57.785 56.100 -0.012 0.000 0.968 255 R CB -0.907 29.404 30.300 0.017 0.000 0.994 255 R HN 0.221 nan 8.270 nan 0.000 0.562 256 K N 0.530 120.889 120.400 -0.068 0.000 2.374 256 K HA 0.271 4.592 4.320 0.001 0.000 0.196 256 K C -0.401 176.211 176.600 0.020 0.000 1.023 256 K CA 0.018 56.171 56.287 -0.225 0.000 1.103 256 K CB 0.390 32.551 32.500 -0.566 0.000 0.848 256 K HN 0.164 nan 8.250 nan 0.000 0.528 257 L N 2.182 123.449 121.223 0.073 0.000 2.288 257 L HA 0.352 4.693 4.340 0.001 0.000 0.283 257 L C -1.225 175.731 176.870 0.143 0.000 1.072 257 L CA -0.217 54.675 54.840 0.087 0.000 0.862 257 L CB 0.097 42.172 42.059 0.027 0.000 1.245 257 L HN -0.026 nan 8.230 nan 0.000 0.432 258 L N 4.547 125.875 121.223 0.175 0.000 2.309 258 L HA 0.786 5.127 4.340 0.001 0.000 0.282 258 L C 0.223 177.204 176.870 0.185 0.000 1.036 258 L CA -0.529 54.401 54.840 0.149 0.000 0.806 258 L CB 1.590 43.719 42.059 0.116 0.000 1.220 258 L HN 0.627 nan 8.230 nan 0.000 0.429 259 T N -0.889 113.775 114.554 0.184 0.000 2.843 259 T HA 0.831 5.182 4.350 0.001 0.000 0.302 259 T C -0.385 174.419 174.700 0.173 0.000 1.232 259 T CA -0.713 61.511 62.100 0.206 0.000 1.009 259 T CB 2.175 71.192 68.868 0.248 0.000 1.254 259 T HN 0.802 nan 8.240 nan 0.000 0.504 260 G N -0.254 108.642 108.800 0.161 0.000 2.660 260 G HA2 0.557 4.517 3.960 0.001 0.000 0.294 260 G HA3 0.557 4.517 3.960 0.001 0.000 0.294 260 G C -0.187 174.796 174.900 0.139 0.000 1.369 260 G CA -0.560 44.621 45.100 0.135 0.000 0.912 260 G HN 0.723 nan 8.290 nan 0.000 0.479 261 D N -1.343 119.136 120.400 0.131 0.000 2.277 261 D HA 0.109 4.750 4.640 0.001 0.000 0.209 261 D C 1.283 177.729 176.300 0.244 0.000 0.970 261 D CA 1.081 55.167 54.000 0.143 0.000 0.874 261 D CB 0.219 41.061 40.800 0.070 0.000 0.982 261 D HN 0.597 nan 8.370 nan 0.000 0.504 262 S N -1.868 113.974 115.700 0.236 0.000 2.752 262 S HA 0.468 4.939 4.470 0.001 0.000 0.284 262 S C -2.497 172.170 174.600 0.111 0.000 1.189 262 S CA -1.051 57.330 58.200 0.301 0.000 0.835 262 S CB 1.578 65.058 63.200 0.467 0.000 1.192 262 S HN -0.258 nan 8.310 nan 0.000 0.506 263 P HA 0.063 nan 4.420 nan 0.000 0.218 263 P C 0.867 178.049 177.300 -0.196 0.000 1.148 263 P CA 1.101 64.002 63.100 -0.331 0.000 0.822 263 P CB -0.229 31.104 31.700 -0.612 0.000 0.784 264 F N -0.399 119.540 119.950 -0.019 0.000 2.494 264 F HA -0.065 4.462 4.527 0.000 0.000 0.298 264 F C 2.196 177.996 175.800 0.000 0.000 1.106 264 F CA 1.012 59.012 58.000 -0.001 0.000 1.452 264 F CB -0.897 38.110 39.000 0.013 0.000 1.085 264 F HN -0.064 nan 8.300 nan 0.000 0.569 265 A N -0.569 122.343 122.820 0.155 0.000 2.267 265 A HA 0.424 4.744 4.320 0.001 0.000 0.213 265 A C 2.222 179.838 177.584 0.052 0.000 1.192 265 A CA 0.675 52.774 52.037 0.102 0.000 0.851 265 A CB -0.725 18.340 19.000 0.109 0.000 0.881 265 A HN 0.215 nan 8.150 nan 0.000 0.494 266 A N 1.115 123.949 122.820 0.023 0.000 1.873 266 A HA -0.270 4.050 4.320 0.001 0.000 0.218 266 A C 2.082 179.669 177.584 0.004 0.000 1.193 266 A CA 1.876 53.921 52.037 0.013 0.000 0.629 266 A CB -0.750 18.238 19.000 -0.019 0.000 0.826 266 A HN 0.631 nan 8.150 nan 0.000 0.447 267 N N 0.038 118.741 118.700 0.005 0.000 2.084 267 N HA -0.138 4.603 4.740 0.001 0.000 0.190 267 N C 1.945 177.389 175.510 -0.109 0.000 1.030 267 N CA 1.478 54.527 53.050 -0.001 0.000 0.849 267 N CB -0.233 38.278 38.487 0.041 0.000 1.012 267 N HN 0.385 nan 8.380 nan 0.000 0.423 268 A N 0.993 123.780 122.820 -0.055 0.000 2.019 268 A HA -0.114 4.206 4.320 0.001 0.000 0.219 268 A C 2.063 179.591 177.584 -0.094 0.000 1.164 268 A CA 0.785 52.781 52.037 -0.069 0.000 0.644 268 A CB -0.447 18.549 19.000 -0.008 0.000 0.805 268 A HN 0.365 nan 8.150 nan 0.000 0.449 269 L N -0.265 120.915 121.223 -0.072 0.000 2.095 269 L HA 0.123 4.463 4.340 0.001 0.000 0.204 269 L C 2.402 179.181 176.870 -0.152 0.000 1.080 269 L CA 2.039 56.841 54.840 -0.065 0.000 0.759 269 L CB -1.230 40.831 42.059 0.003 0.000 0.914 269 L HN 0.282 nan 8.230 nan 0.000 0.439 270 G N -0.652 108.023 108.800 -0.208 0.000 2.440 270 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 270 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 270 G C 1.755 176.390 174.900 -0.442 0.000 1.154 270 G CA 1.035 45.966 45.100 -0.282 0.000 0.767 270 G HN 0.345 nan 8.290 nan 0.000 0.552 271 K N -0.653 119.388 120.400 -0.599 0.000 2.009 271 K HA -0.023 4.298 4.320 0.001 0.000 0.210 271 K C 2.399 178.886 176.600 -0.187 0.000 1.049 271 K CA 1.151 57.207 56.287 -0.385 0.000 0.929 271 K CB -0.399 31.939 32.500 -0.271 0.000 0.714 271 K HN 0.242 nan 8.250 nan 0.000 0.440 272 L N 0.510 121.642 121.223 -0.152 0.000 1.994 272 L HA -0.171 4.169 4.340 0.001 0.000 0.208 272 L C 2.126 178.914 176.870 -0.136 0.000 1.071 272 L CA 2.117 56.896 54.840 -0.102 0.000 0.745 272 L CB -0.749 41.274 42.059 -0.061 0.000 0.892 272 L HN 0.231 nan 8.230 nan 0.000 0.431 273 A N -0.709 122.006 122.820 -0.175 0.000 1.908 273 A HA -0.181 4.140 4.320 0.001 0.000 0.218 273 A C 2.439 179.846 177.584 -0.294 0.000 1.181 273 A CA 2.031 53.904 52.037 -0.273 0.000 0.627 273 A CB -1.235 17.599 19.000 -0.276 0.000 0.818 273 A HN 0.580 nan 8.150 nan 0.000 0.445 274 A N -0.612 122.110 122.820 -0.162 0.000 1.851 274 A HA -0.273 4.047 4.320 0.001 0.000 0.216 274 A C 2.144 179.696 177.584 -0.053 0.000 1.195 274 A CA 1.944 53.951 52.037 -0.050 0.000 0.622 274 A CB -0.791 18.231 19.000 0.036 0.000 0.831 274 A HN 0.647 nan 8.150 nan 0.000 0.444 275 Q N -0.815 118.947 119.800 -0.063 0.000 2.030 275 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 275 Q C 2.127 178.085 176.000 -0.070 0.000 0.986 275 Q CA 1.564 57.343 55.803 -0.041 0.000 0.843 275 Q CB -0.211 28.507 28.738 -0.033 0.000 0.904 275 Q HN 0.613 nan 8.270 nan 0.000 0.420 276 E N 0.313 120.441 120.200 -0.121 0.000 2.077 276 E HA -0.136 4.214 4.350 0.001 0.000 0.193 276 E C 1.898 178.383 176.600 -0.192 0.000 0.989 276 E CA 1.154 57.500 56.400 -0.089 0.000 0.800 276 E CB -0.116 29.569 29.700 -0.024 0.000 0.746 276 E HN 0.482 nan 8.360 nan 0.000 0.452 277 M N -0.055 119.231 119.600 -0.523 0.000 2.419 277 M HA 0.006 4.486 4.480 0.001 0.000 0.264 277 M C 2.216 178.478 176.300 -0.063 0.000 1.082 277 M CA 0.539 55.483 55.300 -0.594 0.000 1.119 277 M CB 0.056 32.033 32.600 -1.040 0.000 1.398 277 M HN 0.035 nan 8.290 nan 0.000 0.453 278 L N -0.391 120.839 121.223 0.013 0.000 2.162 278 L HA -0.012 4.329 4.340 0.001 0.000 0.205 278 L C 2.682 179.520 176.870 -0.054 0.000 1.086 278 L CA 0.685 55.591 54.840 0.111 0.000 0.778 278 L CB -0.394 41.734 42.059 0.117 0.000 0.928 278 L HN 0.241 nan 8.230 nan 0.000 0.446 279 A N -0.527 122.213 122.820 -0.134 0.000 2.014 279 A HA 0.020 4.340 4.320 0.001 0.000 0.218 279 A C 2.154 179.396 177.584 -0.571 0.000 1.163 279 A CA 1.462 53.348 52.037 -0.252 0.000 0.652 279 A CB -0.335 18.602 19.000 -0.106 0.000 0.808 279 A HN 0.387 nan 8.150 nan 0.000 0.449 280 A N -2.161 120.408 122.820 -0.419 0.000 2.343 280 A HA 0.511 4.831 4.320 0.001 0.000 0.223 280 A C 0.519 177.913 177.584 -0.318 0.000 1.214 280 A CA 0.063 51.885 52.037 -0.358 0.000 0.900 280 A CB -0.319 18.688 19.000 0.012 0.000 0.942 280 A HN 0.693 nan 8.150 nan 0.000 0.507 281 Y N 0.000 120.398 120.300 0.163 0.000 2.660 281 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 281 Y CA 0.000 58.184 58.100 0.141 0.000 1.940 281 Y CB 0.000 38.594 38.460 0.224 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758