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 3f44_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETPIFKIKKL TIAENDRSEY IRYAEKNXHD SIPAEEGTLL IGSGHDDAHG DATA SEQUENCE EDNYEIEVFR NKGAEDLHIA GSHADDFVET VNKIATKQKV IDLHPEVITT DATA SEQUENCE KAQXXXXXXX DNFVXRLIKV EVKDADAEKF SHAVKKEXTT SXASEPGXEI DATA SEQUENCE XXSGTNIDNP NEWYFIEVYA NDEAYDIHVK TPHYKEYIEE TDGXVKSRDV DATA SEQUENCE KTLVRDTLAT QGAIVLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.623 176.600 0.038 0.000 1.382 3 E CA 0.000 56.420 56.400 0.033 0.000 0.976 3 E CB 0.000 29.720 29.700 0.034 0.000 0.812 4 T N 3.207 117.790 114.554 0.050 0.000 2.834 4 T HA 0.340 4.695 4.350 0.008 0.000 0.298 4 T C -2.395 172.332 174.700 0.044 0.000 0.966 4 T CA -0.729 61.401 62.100 0.051 0.000 1.141 4 T CB 0.597 69.520 68.868 0.092 0.000 0.905 4 T HN 0.158 nan 8.240 nan 0.000 0.535 5 P HA 0.202 nan 4.420 nan 0.000 0.270 5 P C -0.462 176.885 177.300 0.079 0.000 1.223 5 P CA -0.511 62.613 63.100 0.040 0.000 0.785 5 P CB 0.425 32.120 31.700 -0.009 0.000 0.923 6 I N 2.312 122.969 120.570 0.144 0.000 2.359 6 I HA 0.327 4.501 4.170 0.008 0.000 0.294 6 I C -0.411 175.847 176.117 0.235 0.000 0.987 6 I CA -0.370 61.056 61.300 0.210 0.000 1.225 6 I CB 0.274 38.470 38.000 0.326 0.000 1.366 6 I HN 0.258 nan 8.210 nan 0.000 0.466 7 F N 7.266 127.221 119.950 0.009 0.000 2.612 7 F HA 0.523 5.056 4.527 0.010 0.000 0.332 7 F C -0.946 174.838 175.800 -0.025 0.000 1.167 7 F CA -1.327 56.648 58.000 -0.042 0.000 0.970 7 F CB 1.114 40.068 39.000 -0.077 0.000 1.234 7 F HN 0.399 nan 8.300 nan 0.000 0.453 8 K N 6.797 127.327 120.400 0.217 0.000 2.375 8 K HA 0.718 5.043 4.320 0.008 0.000 0.249 8 K C -1.318 175.299 176.600 0.029 0.000 0.942 8 K CA -0.819 55.481 56.287 0.023 0.000 0.806 8 K CB 3.134 35.700 32.500 0.109 0.000 1.227 8 K HN 0.534 nan 8.250 nan 0.000 0.430 9 I N 2.366 122.888 120.570 -0.079 0.000 2.466 9 I HA 0.310 4.484 4.170 0.008 0.000 0.289 9 I C -0.817 175.321 176.117 0.036 0.000 1.026 9 I CA -0.815 60.489 61.300 0.007 0.000 1.078 9 I CB 1.860 39.816 38.000 -0.073 0.000 1.249 9 I HN 0.316 nan 8.210 nan 0.000 0.429 10 K N 5.868 126.335 120.400 0.112 0.000 2.339 10 K HA 0.364 4.688 4.320 0.008 0.000 0.264 10 K C -0.637 175.982 176.600 0.033 0.000 0.986 10 K CA -0.808 55.529 56.287 0.084 0.000 0.866 10 K CB 2.190 34.775 32.500 0.142 0.000 1.103 10 K HN 0.396 nan 8.250 nan 0.000 0.441 11 K N 5.245 125.607 120.400 -0.063 0.000 2.262 11 K HA 0.260 4.585 4.320 0.008 0.000 0.282 11 K C -1.023 175.438 176.600 -0.232 0.000 1.066 11 K CA -0.368 55.731 56.287 -0.314 0.000 0.901 11 K CB 0.389 32.731 32.500 -0.263 0.000 1.089 11 K HN 0.525 nan 8.250 nan 0.000 0.476 12 L N 4.396 125.452 121.223 -0.279 0.000 2.342 12 L HA 0.287 4.631 4.340 0.008 0.000 0.276 12 L C -0.460 176.251 176.870 -0.265 0.000 0.997 12 L CA -0.821 53.886 54.840 -0.222 0.000 0.838 12 L CB 1.921 43.857 42.059 -0.206 0.000 1.224 12 L HN 0.581 nan 8.230 nan 0.000 0.416 13 T N 4.857 119.294 114.554 -0.196 0.000 2.727 13 T HA 0.610 4.965 4.350 0.008 0.000 0.298 13 T C -0.040 174.571 174.700 -0.149 0.000 0.942 13 T CA 0.042 62.047 62.100 -0.159 0.000 0.997 13 T CB 0.452 69.254 68.868 -0.111 0.000 0.917 13 T HN 0.289 nan 8.240 nan 0.000 0.487 14 I N 2.240 122.714 120.570 -0.160 0.000 2.569 14 I HA 0.508 4.683 4.170 0.008 0.000 0.290 14 I C 0.441 176.500 176.117 -0.096 0.000 1.088 14 I CA -1.426 59.788 61.300 -0.145 0.000 1.047 14 I CB 1.816 39.676 38.000 -0.233 0.000 1.237 14 I HN 0.599 nan 8.210 nan 0.000 0.421 15 A N 4.816 127.599 122.820 -0.062 0.000 2.565 15 A HA 0.053 4.377 4.320 0.008 0.000 0.237 15 A C 1.147 178.706 177.584 -0.042 0.000 1.053 15 A CA 0.247 52.260 52.037 -0.040 0.000 0.755 15 A CB 0.045 19.029 19.000 -0.026 0.000 0.980 15 A HN 0.911 nan 8.150 nan 0.000 0.506 16 E N 1.780 121.958 120.200 -0.037 0.000 2.160 16 E HA -0.215 4.139 4.350 0.008 0.000 0.195 16 E C 1.034 177.616 176.600 -0.029 0.000 0.991 16 E CA 1.366 57.739 56.400 -0.046 0.000 0.810 16 E CB -0.124 29.552 29.700 -0.041 0.000 0.742 16 E HN 0.745 nan 8.360 nan 0.000 0.466 17 N N 1.166 119.857 118.700 -0.015 0.000 2.289 17 N HA -0.118 4.627 4.740 0.008 0.000 0.184 17 N C 0.895 176.410 175.510 0.007 0.000 1.016 17 N CA 1.006 54.054 53.050 -0.003 0.000 0.872 17 N CB -0.049 38.437 38.487 -0.001 0.000 0.973 17 N HN 0.178 nan 8.380 nan 0.000 0.433 18 D N -0.431 119.973 120.400 0.006 0.000 2.349 18 D HA 0.039 4.683 4.640 0.008 0.000 0.214 18 D C 1.638 177.978 176.300 0.067 0.000 1.063 18 D CA -0.018 54.000 54.000 0.030 0.000 0.847 18 D CB 0.281 41.090 40.800 0.016 0.000 0.933 18 D HN 0.234 nan 8.370 nan 0.000 0.513 19 R N 0.600 121.128 120.500 0.046 0.000 2.120 19 R HA -0.096 4.248 4.340 0.008 0.000 0.234 19 R C 2.102 178.498 176.300 0.160 0.000 1.123 19 R CA 0.995 57.155 56.100 0.099 0.000 0.975 19 R CB 0.036 30.333 30.300 -0.005 0.000 0.866 19 R HN -0.075 nan 8.270 nan 0.000 0.446 20 S N 0.295 116.052 115.700 0.096 0.000 2.368 20 S HA -0.206 4.269 4.470 0.008 0.000 0.225 20 S C 1.802 176.466 174.600 0.107 0.000 1.030 20 S CA 1.669 59.920 58.200 0.084 0.000 0.999 20 S CB -0.154 63.076 63.200 0.049 0.000 0.844 20 S HN 0.507 nan 8.310 nan 0.000 0.459 21 E N -0.978 119.303 120.200 0.134 0.000 2.077 21 E HA -0.203 4.151 4.350 0.008 0.000 0.193 21 E C 1.932 178.690 176.600 0.263 0.000 0.989 21 E CA 1.351 57.862 56.400 0.184 0.000 0.800 21 E CB -0.404 29.395 29.700 0.164 0.000 0.746 21 E HN 0.744 nan 8.360 nan 0.000 0.452 22 Y N 1.268 121.648 120.300 0.133 0.000 2.128 22 Y HA -0.230 4.327 4.550 0.012 0.000 0.284 22 Y C 1.968 178.002 175.900 0.223 0.000 1.154 22 Y CA 1.994 60.190 58.100 0.159 0.000 1.149 22 Y CB -0.306 38.210 38.460 0.093 0.000 0.976 22 Y HN 0.042 nan 8.280 nan 0.000 0.505 23 I N 0.134 120.750 120.570 0.078 0.000 2.226 23 I HA -0.327 3.848 4.170 0.008 0.000 0.245 23 I C 2.779 178.863 176.117 -0.055 0.000 1.100 23 I CA 1.651 62.939 61.300 -0.020 0.000 1.374 23 I CB -0.489 37.565 38.000 0.089 0.000 1.057 23 I HN 0.215 nan 8.210 nan 0.000 0.413 24 R N 0.489 120.970 120.500 -0.031 0.000 2.094 24 R HA -0.240 4.105 4.340 0.008 0.000 0.239 24 R C 2.388 178.550 176.300 -0.230 0.000 1.137 24 R CA 2.107 58.119 56.100 -0.147 0.000 0.943 24 R CB -0.414 29.769 30.300 -0.195 0.000 0.850 24 R HN 0.264 nan 8.270 nan 0.000 0.433 25 Y N -0.057 120.256 120.300 0.022 0.000 2.314 25 Y HA 0.002 4.556 4.550 0.007 0.000 0.293 25 Y C 2.367 178.352 175.900 0.142 0.000 1.129 25 Y CA 1.009 59.173 58.100 0.107 0.000 1.201 25 Y CB -0.270 38.278 38.460 0.147 0.000 0.999 25 Y HN 0.262 nan 8.280 nan 0.000 0.541 26 A N 0.229 123.109 122.820 0.100 0.000 1.902 26 A HA -0.216 4.109 4.320 0.008 0.000 0.217 26 A C 2.061 179.579 177.584 -0.109 0.000 1.181 26 A CA 1.890 53.852 52.037 -0.126 0.000 0.623 26 A CB -0.568 18.241 19.000 -0.318 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.197 119.958 120.200 -0.075 0.000 2.077 27 E HA -0.188 4.166 4.350 0.008 0.000 0.193 27 E C 2.089 178.674 176.600 -0.026 0.000 0.989 27 E CA 1.380 57.745 56.400 -0.057 0.000 0.800 27 E CB -0.145 29.511 29.700 -0.074 0.000 0.746 27 E HN 0.582 nan 8.360 nan 0.000 0.452 28 K N 0.838 121.217 120.400 -0.035 0.000 2.057 28 K HA -0.103 4.222 4.320 0.008 0.000 0.207 28 K C 1.341 177.988 176.600 0.079 0.000 1.049 28 K CA 0.426 56.723 56.287 0.016 0.000 0.931 28 K CB -0.224 32.270 32.500 -0.009 0.000 0.714 28 K HN -0.010 nan 8.250 nan 0.000 0.440 32 D N 0.619 120.888 120.400 -0.218 0.000 2.347 32 D HA 0.069 4.714 4.640 0.008 0.000 0.213 32 D C 1.686 177.633 176.300 -0.588 0.000 0.985 32 D CA 1.010 54.733 54.000 -0.462 0.000 0.879 32 D CB 0.380 40.825 40.800 -0.592 0.000 0.919 32 D HN 0.185 nan 8.370 nan 0.000 0.526 33 S N -0.358 115.139 115.700 -0.338 0.000 2.441 33 S HA 0.201 4.675 4.470 0.008 0.000 0.224 33 S C 0.981 175.558 174.600 -0.038 0.000 1.043 33 S CA 0.128 58.304 58.200 -0.040 0.000 0.948 33 S CB 0.976 64.296 63.200 0.201 0.000 0.810 33 S HN 0.134 nan 8.310 nan 0.000 0.504 34 I N 2.828 123.335 120.570 -0.104 0.000 2.418 34 I HA 0.278 4.453 4.170 0.008 0.000 0.287 34 I C -1.987 174.042 176.117 -0.147 0.000 1.008 34 I CA -1.848 59.395 61.300 -0.096 0.000 1.104 34 I CB 2.314 40.264 38.000 -0.083 0.000 1.264 34 I HN -0.012 nan 8.210 nan 0.000 0.438 35 P HA 0.155 nan 4.420 nan 0.000 0.255 35 P C 1.077 178.345 177.300 -0.054 0.000 1.248 35 P CA 0.121 63.178 63.100 -0.072 0.000 0.807 35 P CB 0.570 32.233 31.700 -0.062 0.000 1.150 36 A N 1.083 123.857 122.820 -0.075 0.000 1.917 36 A HA -0.172 4.153 4.320 0.008 0.000 0.219 36 A C 1.113 178.704 177.584 0.010 0.000 1.182 36 A CA 1.177 53.188 52.037 -0.043 0.000 0.633 36 A CB -0.851 18.107 19.000 -0.070 0.000 0.819 36 A HN 0.319 nan 8.150 nan 0.000 0.448 37 E N -0.225 120.001 120.200 0.043 0.000 2.044 37 E HA 0.205 4.559 4.350 0.008 0.000 0.282 37 E C 0.439 177.081 176.600 0.071 0.000 1.031 37 E CA -0.264 56.194 56.400 0.095 0.000 0.824 37 E CB 1.059 30.876 29.700 0.195 0.000 1.076 37 E HN 0.563 nan 8.360 nan 0.000 0.395 38 E N 2.957 123.189 120.200 0.054 0.000 2.130 38 E HA -0.180 4.175 4.350 0.008 0.000 0.196 38 E C 1.567 178.197 176.600 0.051 0.000 0.998 38 E CA 1.303 57.726 56.400 0.038 0.000 0.806 38 E CB 0.044 29.762 29.700 0.030 0.000 0.738 38 E HN 0.689 nan 8.360 nan 0.000 0.459 39 G N -0.426 108.426 108.800 0.087 0.000 2.985 39 G HA2 -0.018 3.946 3.960 0.008 0.000 0.209 39 G HA3 -0.018 3.946 3.960 0.008 0.000 0.209 39 G C 0.246 175.257 174.900 0.185 0.000 1.165 39 G CA 0.040 45.211 45.100 0.119 0.000 0.776 39 G HN 0.070 nan 8.290 nan 0.000 0.541 40 T N 1.714 116.366 114.554 0.162 0.000 2.727 40 T HA 0.357 4.712 4.350 0.008 0.000 0.298 40 T C 1.330 175.983 174.700 -0.078 0.000 0.942 40 T CA -0.308 61.844 62.100 0.087 0.000 0.997 40 T CB 1.473 70.423 68.868 0.136 0.000 0.917 40 T HN -0.007 nan 8.240 nan 0.000 0.487 41 L N 3.170 124.280 121.223 -0.189 0.000 2.298 41 L HA 0.486 4.831 4.340 0.008 0.000 0.209 41 L C 0.474 177.220 176.870 -0.206 0.000 1.084 41 L CA 0.449 55.185 54.840 -0.173 0.000 0.816 41 L CB 0.156 42.115 42.059 -0.167 0.000 0.967 41 L HN 0.419 nan 8.230 nan 0.000 0.460 42 L N 0.153 121.197 121.223 -0.299 0.000 2.549 42 L HA 0.520 4.865 4.340 0.008 0.000 0.259 42 L C -1.873 174.821 176.870 -0.294 0.000 0.934 42 L CA -0.447 54.243 54.840 -0.249 0.000 0.865 42 L CB 2.596 44.518 42.059 -0.229 0.000 1.352 42 L HN -0.228 nan 8.230 nan 0.000 0.410 43 I N 3.651 124.104 120.570 -0.195 0.000 2.569 43 I HA 0.841 5.016 4.170 0.008 0.000 0.290 43 I C 0.112 176.176 176.117 -0.088 0.000 1.088 43 I CA -0.309 60.889 61.300 -0.170 0.000 1.047 43 I CB 1.434 39.339 38.000 -0.160 0.000 1.237 43 I HN 0.768 nan 8.210 nan 0.000 0.421 44 G N 2.779 111.551 108.800 -0.045 0.000 2.623 44 G HA2 0.594 4.558 3.960 0.008 0.000 0.290 44 G HA3 0.594 4.558 3.960 0.008 0.000 0.290 44 G C -1.913 173.038 174.900 0.084 0.000 1.437 44 G CA -0.479 44.631 45.100 0.017 0.000 0.798 44 G HN 0.524 nan 8.290 nan 0.000 0.488 45 S N -1.536 114.246 115.700 0.135 0.000 2.543 45 S HA 0.823 5.298 4.470 0.008 0.000 0.273 45 S C -0.341 174.408 174.600 0.248 0.000 1.152 45 S CA 0.211 58.556 58.200 0.241 0.000 0.910 45 S CB 1.482 64.880 63.200 0.329 0.000 1.105 45 S HN 1.940 nan 8.310 nan 0.000 0.465 46 G N 2.945 111.916 108.800 0.284 0.000 2.659 46 G HA2 0.622 4.586 3.960 0.008 0.000 0.296 46 G HA3 0.622 4.586 3.960 0.008 0.000 0.296 46 G C -1.373 173.709 174.900 0.304 0.000 1.369 46 G CA -0.704 44.533 45.100 0.229 0.000 0.937 46 G HN 0.898 nan 8.290 nan 0.000 0.485 47 H N 0.143 119.345 119.070 0.219 0.000 2.499 47 H HA 0.497 5.057 4.556 0.006 0.000 0.340 47 H C -1.345 174.109 175.328 0.210 0.000 1.148 47 H CA -0.764 55.409 56.048 0.208 0.000 1.215 47 H CB 2.407 32.251 29.762 0.136 0.000 1.529 47 H HN 0.359 nan 8.280 nan 0.000 0.510 48 D N 1.975 122.585 120.400 0.351 0.000 2.401 48 D HA -0.088 4.557 4.640 0.008 0.000 0.254 48 D C 0.835 177.246 176.300 0.185 0.000 1.192 48 D CA -0.132 54.027 54.000 0.264 0.000 0.885 48 D CB 0.702 41.734 40.800 0.385 0.000 1.147 48 D HN 0.707 nan 8.370 nan 0.000 0.478 49 D N 3.152 123.594 120.400 0.070 0.000 2.263 49 D HA -0.159 4.486 4.640 0.008 0.000 0.208 49 D C 1.251 177.563 176.300 0.021 0.000 0.971 49 D CA 1.090 55.113 54.000 0.039 0.000 0.867 49 D CB -0.126 40.664 40.800 -0.017 0.000 0.929 49 D HN 0.296 nan 8.370 nan 0.000 0.492 50 A N -0.963 121.850 122.820 -0.011 0.000 2.095 50 A HA 0.117 4.442 4.320 0.008 0.000 0.212 50 A C 0.111 177.419 177.584 -0.461 0.000 1.162 50 A CA 0.124 52.039 52.037 -0.202 0.000 0.753 50 A CB -0.226 18.650 19.000 -0.205 0.000 0.840 50 A HN 0.350 nan 8.150 nan 0.000 0.468 51 H N -1.824 117.309 119.070 0.105 0.000 2.651 51 H HA 0.352 4.917 4.556 0.015 0.000 0.252 51 H C 1.318 176.716 175.328 0.117 0.000 1.365 51 H CA -0.142 55.964 56.048 0.096 0.000 1.539 51 H CB 0.670 30.489 29.762 0.096 0.000 1.621 51 H HN 0.187 nan 8.280 nan 0.000 0.526 52 G N 0.753 109.654 108.800 0.168 0.000 2.499 52 G HA2 -0.259 3.706 3.960 0.008 0.000 0.221 52 G HA3 -0.259 3.706 3.960 0.008 0.000 0.221 52 G C 1.283 176.220 174.900 0.061 0.000 1.109 52 G CA 0.594 45.782 45.100 0.146 0.000 0.749 52 G HN 0.544 nan 8.290 nan 0.000 0.568 53 E N 0.363 120.599 120.200 0.059 0.000 2.204 53 E HA -0.043 4.311 4.350 0.008 0.000 0.194 53 E C -0.102 176.477 176.600 -0.036 0.000 0.989 53 E CA 0.352 56.750 56.400 -0.004 0.000 0.824 53 E CB 0.087 29.788 29.700 0.001 0.000 0.756 53 E HN 0.333 nan 8.360 nan 0.000 0.477 54 D N 1.603 122.019 120.400 0.028 0.000 2.316 54 D HA 0.167 4.811 4.640 0.008 0.000 0.245 54 D C -0.365 175.899 176.300 -0.060 0.000 1.171 54 D CA 0.065 54.022 54.000 -0.073 0.000 0.856 54 D CB 0.548 41.354 40.800 0.010 0.000 1.090 54 D HN -0.040 nan 8.370 nan 0.000 0.476 55 N N 2.127 120.687 118.700 -0.234 0.000 2.399 55 N HA 0.241 4.985 4.740 0.008 0.000 0.295 55 N C -0.933 174.423 175.510 -0.257 0.000 1.048 55 N CA -0.431 52.555 53.050 -0.106 0.000 0.886 55 N CB 1.558 39.898 38.487 -0.244 0.000 1.185 55 N HN 0.273 nan 8.380 nan 0.000 0.487 56 Y N 0.490 120.880 120.300 0.150 0.000 2.388 56 Y HA 0.175 4.726 4.550 0.002 0.000 0.328 56 Y C 0.255 176.270 175.900 0.193 0.000 0.963 56 Y CA -0.875 57.314 58.100 0.149 0.000 1.240 56 Y CB 1.163 39.704 38.460 0.134 0.000 1.118 56 Y HN 0.472 nan 8.280 nan 0.000 0.484 57 E N 3.913 124.295 120.200 0.302 0.000 2.174 57 E HA 0.553 4.908 4.350 0.008 0.000 0.282 57 E C -1.446 175.287 176.600 0.222 0.000 0.992 57 E CA -0.174 56.403 56.400 0.294 0.000 0.803 57 E CB 0.592 30.529 29.700 0.395 0.000 1.090 57 E HN 0.581 nan 8.360 nan 0.000 0.396 58 I N 4.077 124.747 120.570 0.167 0.000 2.406 58 I HA 0.385 4.559 4.170 0.008 0.000 0.290 58 I C -0.245 175.892 176.117 0.033 0.000 0.999 58 I CA -0.574 60.815 61.300 0.147 0.000 1.124 58 I CB 1.724 39.824 38.000 0.166 0.000 1.289 58 I HN 0.499 nan 8.210 nan 0.000 0.441 59 E N 5.460 125.669 120.200 0.015 0.000 2.292 59 E HA 0.627 4.982 4.350 0.008 0.000 0.272 59 E C -1.532 174.869 176.600 -0.332 0.000 0.881 59 E CA -0.770 55.481 56.400 -0.247 0.000 0.754 59 E CB 3.316 32.913 29.700 -0.172 0.000 1.201 59 E HN 0.202 nan 8.360 nan 0.000 0.425 60 V N 3.451 122.963 119.914 -0.671 0.000 2.577 60 V HA 0.516 4.641 4.120 0.008 0.000 0.303 60 V C -1.111 174.494 176.094 -0.815 0.000 1.042 60 V CA -0.752 61.224 62.300 -0.539 0.000 0.872 60 V CB 0.737 32.312 31.823 -0.414 0.000 0.998 60 V HN 0.528 nan 8.190 nan 0.000 0.423 61 F N 1.719 121.641 119.950 -0.047 0.000 2.577 61 F HA 0.542 5.073 4.527 0.007 0.000 0.318 61 F C 1.258 177.041 175.800 -0.029 0.000 1.065 61 F CA -0.913 57.062 58.000 -0.041 0.000 0.929 61 F CB 1.917 40.904 39.000 -0.022 0.000 1.237 61 F HN 0.320 nan 8.300 nan 0.000 0.468 62 R N 1.159 121.760 120.500 0.169 0.000 2.105 62 R HA -0.056 4.289 4.340 0.008 0.000 0.239 62 R C -0.151 176.202 176.300 0.087 0.000 1.135 62 R CA 2.122 58.273 56.100 0.085 0.000 0.967 62 R CB -1.474 28.865 30.300 0.064 0.000 0.861 62 R HN 0.981 nan 8.270 nan 0.000 0.442 63 N N -3.668 115.103 118.700 0.118 0.000 3.261 63 N HA 0.179 4.924 4.740 0.008 0.000 0.248 63 N C -0.110 175.440 175.510 0.067 0.000 1.498 63 N CA -0.439 52.661 53.050 0.083 0.000 0.884 63 N CB 0.347 38.865 38.487 0.051 0.000 1.428 63 N HN -0.147 nan 8.380 nan 0.000 0.517 64 K N -0.289 120.133 120.400 0.036 0.000 2.063 64 K HA 0.082 4.407 4.320 0.008 0.000 0.208 64 K C 1.729 178.304 176.600 -0.042 0.000 1.048 64 K CA 2.213 58.498 56.287 -0.004 0.000 0.928 64 K CB -1.034 31.469 32.500 0.004 0.000 0.713 64 K HN 0.684 nan 8.250 nan 0.000 0.442 65 G N -0.223 108.566 108.800 -0.018 0.000 2.418 65 G HA2 -0.254 3.711 3.960 0.008 0.000 0.217 65 G HA3 -0.254 3.711 3.960 0.008 0.000 0.217 65 G C 1.608 176.485 174.900 -0.039 0.000 1.158 65 G CA 1.015 46.101 45.100 -0.024 0.000 0.771 65 G HN 0.434 nan 8.290 nan 0.000 0.545 66 A N 0.604 123.413 122.820 -0.018 0.000 1.902 66 A HA -0.020 4.304 4.320 0.008 0.000 0.217 66 A C 2.146 179.621 177.584 -0.181 0.000 1.181 66 A CA 1.997 54.032 52.037 -0.003 0.000 0.623 66 A CB -0.466 18.600 19.000 0.109 0.000 0.818 66 A HN 0.489 nan 8.150 nan 0.000 0.443 67 E N -0.115 119.845 120.200 -0.399 0.000 2.058 67 E HA -0.257 4.098 4.350 0.008 0.000 0.194 67 E C 1.237 177.570 176.600 -0.446 0.000 0.997 67 E CA 1.490 57.327 56.400 -0.938 0.000 0.801 67 E CB -0.157 29.134 29.700 -0.683 0.000 0.746 67 E HN 0.539 nan 8.360 nan 0.000 0.450 68 D N 0.503 120.768 120.400 -0.224 0.000 2.117 68 D HA -0.159 4.486 4.640 0.008 0.000 0.197 68 D C 2.137 178.376 176.300 -0.102 0.000 0.987 68 D CA 0.791 54.713 54.000 -0.130 0.000 0.829 68 D CB -0.242 40.510 40.800 -0.081 0.000 0.961 68 D HN 0.268 nan 8.370 nan 0.000 0.460 69 L N -0.023 121.153 121.223 -0.077 0.000 2.046 69 L HA -0.203 4.141 4.340 0.008 0.000 0.208 69 L C 2.451 179.308 176.870 -0.022 0.000 1.077 69 L CA 1.157 55.978 54.840 -0.032 0.000 0.747 69 L CB -0.451 41.612 42.059 0.007 0.000 0.896 69 L HN 0.136 nan 8.230 nan 0.000 0.432 70 H N 0.407 119.411 119.070 -0.110 0.000 2.321 70 H HA -0.176 4.384 4.556 0.007 0.000 0.300 70 H C 2.174 177.440 175.328 -0.104 0.000 1.087 70 H CA 1.951 57.968 56.048 -0.052 0.000 1.319 70 H CB -0.104 29.631 29.762 -0.045 0.000 1.379 70 H HN 0.187 nan 8.280 nan 0.000 0.501 71 I N 0.374 120.822 120.570 -0.203 0.000 2.335 71 I HA -0.265 3.909 4.170 0.008 0.000 0.251 71 I C 2.501 178.492 176.117 -0.210 0.000 1.129 71 I CA 1.102 62.286 61.300 -0.194 0.000 1.402 71 I CB -0.408 37.540 38.000 -0.088 0.000 1.069 71 I HN 0.470 nan 8.210 nan 0.000 0.424 72 A N 0.706 123.421 122.820 -0.174 0.000 2.167 72 A HA 0.154 4.479 4.320 0.008 0.000 0.214 72 A C 1.507 178.983 177.584 -0.180 0.000 1.151 72 A CA 0.699 52.653 52.037 -0.138 0.000 0.735 72 A CB -0.994 17.955 19.000 -0.085 0.000 0.802 72 A HN 0.388 nan 8.150 nan 0.000 0.467 73 G N -0.995 107.618 108.800 -0.311 0.000 2.442 73 G HA2 0.347 4.311 3.960 0.008 0.000 0.249 73 G HA3 0.347 4.311 3.960 0.008 0.000 0.249 73 G C 0.823 175.451 174.900 -0.453 0.000 1.263 73 G CA 0.265 45.109 45.100 -0.427 0.000 0.846 73 G HN 0.190 nan 8.290 nan 0.000 0.555 74 S N 0.893 116.461 115.700 -0.220 0.000 2.370 74 S HA -0.175 4.300 4.470 0.008 0.000 0.226 74 S C 2.173 176.735 174.600 -0.063 0.000 1.033 74 S CA 1.655 59.805 58.200 -0.083 0.000 1.011 74 S CB -0.364 62.857 63.200 0.035 0.000 0.852 74 S HN 0.859 nan 8.310 nan 0.000 0.457 75 H N 0.992 120.086 119.070 0.039 0.000 2.387 75 H HA 0.122 4.682 4.556 0.007 0.000 0.299 75 H C 2.230 177.618 175.328 0.101 0.000 1.090 75 H CA 1.289 57.391 56.048 0.091 0.000 1.332 75 H CB -0.781 29.028 29.762 0.079 0.000 1.386 75 H HN 0.422 nan 8.280 nan 0.000 0.516 76 A N 1.906 124.480 122.820 -0.411 0.000 1.897 76 A HA -0.145 4.180 4.320 0.008 0.000 0.215 76 A C 2.059 179.630 177.584 -0.022 0.000 1.181 76 A CA 1.329 53.240 52.037 -0.210 0.000 0.620 76 A CB -0.210 18.422 19.000 -0.615 0.000 0.821 76 A HN 0.330 nan 8.150 nan 0.000 0.443 77 D N 0.617 120.957 120.400 -0.100 0.000 2.104 77 D HA -0.153 4.491 4.640 0.008 0.000 0.194 77 D C 1.298 177.588 176.300 -0.015 0.000 0.994 77 D CA 1.590 55.560 54.000 -0.049 0.000 0.830 77 D CB -0.471 40.291 40.800 -0.064 0.000 0.959 77 D HN 0.367 nan 8.370 nan 0.000 0.452 78 D N -0.083 120.329 120.400 0.020 0.000 2.123 78 D HA -0.150 4.495 4.640 0.008 0.000 0.196 78 D C 1.858 178.126 176.300 -0.052 0.000 0.992 78 D CA 0.432 54.417 54.000 -0.026 0.000 0.833 78 D CB -0.546 40.351 40.800 0.162 0.000 0.954 78 D HN 0.182 nan 8.370 nan 0.000 0.455 79 F N 1.411 121.371 119.950 0.016 0.000 2.075 79 F HA -0.206 4.326 4.527 0.007 0.000 0.297 79 F C 2.209 178.023 175.800 0.023 0.000 1.113 79 F CA 1.080 59.116 58.000 0.059 0.000 1.218 79 F CB -0.370 38.708 39.000 0.130 0.000 0.984 79 F HN -0.206 nan 8.300 nan 0.000 0.472 80 V N 0.505 120.417 119.914 -0.003 0.000 2.358 80 V HA -0.277 3.848 4.120 0.008 0.000 0.246 80 V C 2.232 178.234 176.094 -0.153 0.000 1.047 80 V CA 2.228 64.467 62.300 -0.103 0.000 1.035 80 V CB -0.778 31.060 31.823 0.025 0.000 0.658 80 V HN 0.346 nan 8.190 nan 0.000 0.452 81 E N -0.003 120.116 120.200 -0.134 0.000 2.085 81 E HA -0.206 4.148 4.350 0.008 0.000 0.194 81 E C 2.307 178.791 176.600 -0.192 0.000 0.994 81 E CA 1.927 58.238 56.400 -0.147 0.000 0.801 81 E CB -0.316 29.296 29.700 -0.146 0.000 0.743 81 E HN 0.583 nan 8.360 nan 0.000 0.453 82 T N 0.664 115.054 114.554 -0.274 0.000 2.674 82 T HA -0.130 4.225 4.350 0.008 0.000 0.265 82 T C 2.112 176.699 174.700 -0.189 0.000 1.039 82 T CA 1.183 63.124 62.100 -0.265 0.000 1.150 82 T CB -0.261 68.402 68.868 -0.342 0.000 0.864 82 T HN -0.030 nan 8.240 nan 0.000 0.427 83 V N 2.584 122.332 119.914 -0.276 0.000 2.287 83 V HA -0.203 3.922 4.120 0.008 0.000 0.248 83 V C 2.415 178.420 176.094 -0.149 0.000 1.053 83 V CA 1.673 63.838 62.300 -0.225 0.000 1.027 83 V CB -0.707 30.897 31.823 -0.364 0.000 0.646 83 V HN 0.427 nan 8.190 nan 0.000 0.447 84 N N 0.064 118.680 118.700 -0.139 0.000 2.223 84 N HA -0.177 4.568 4.740 0.008 0.000 0.185 84 N C 1.796 177.257 175.510 -0.082 0.000 1.016 84 N CA 1.369 54.362 53.050 -0.095 0.000 0.863 84 N CB -0.354 38.085 38.487 -0.081 0.000 0.983 84 N HN 0.535 nan 8.380 nan 0.000 0.429 85 K N 0.844 121.190 120.400 -0.090 0.000 2.057 85 K HA -0.018 4.307 4.320 0.008 0.000 0.206 85 K C 1.770 178.335 176.600 -0.058 0.000 1.050 85 K CA 1.009 57.253 56.287 -0.071 0.000 0.935 85 K CB 0.075 32.528 32.500 -0.079 0.000 0.715 85 K HN 0.343 nan 8.250 nan 0.000 0.439 86 I N -3.020 117.513 120.570 -0.062 0.000 4.035 86 I HA 0.305 4.480 4.170 0.008 0.000 0.321 86 I C 0.361 176.439 176.117 -0.066 0.000 1.289 86 I CA -0.484 60.786 61.300 -0.049 0.000 1.236 86 I CB 0.422 38.407 38.000 -0.025 0.000 1.076 86 I HN -0.125 nan 8.210 nan 0.000 0.418 87 A N 1.990 124.759 122.820 -0.084 0.000 2.366 87 A HA 0.422 4.746 4.320 0.008 0.000 0.272 87 A C 1.308 178.848 177.584 -0.075 0.000 1.135 87 A CA 0.298 52.277 52.037 -0.098 0.000 0.804 87 A CB 0.174 19.104 19.000 -0.116 0.000 1.064 87 A HN 0.496 nan 8.150 nan 0.000 0.499 88 T N -0.088 114.424 114.554 -0.071 0.000 3.035 88 T HA 0.183 4.538 4.350 0.008 0.000 0.259 88 T C 0.565 175.233 174.700 -0.054 0.000 1.078 88 T CA 0.844 62.911 62.100 -0.054 0.000 1.132 88 T CB -0.190 68.651 68.868 -0.046 0.000 0.900 88 T HN 0.621 nan 8.240 nan 0.000 0.480 89 K N 0.602 120.962 120.400 -0.067 0.000 2.498 89 K HA 0.537 4.862 4.320 0.008 0.000 0.254 89 K C -1.347 175.208 176.600 -0.076 0.000 0.933 89 K CA -0.677 55.573 56.287 -0.062 0.000 0.806 89 K CB 2.610 35.075 32.500 -0.058 0.000 1.301 89 K HN 0.173 nan 8.250 nan 0.000 0.432 90 Q N 1.569 121.334 119.800 -0.059 0.000 2.359 90 Q HA 0.409 4.753 4.340 0.008 0.000 0.274 90 Q C -1.546 174.432 176.000 -0.038 0.000 1.074 90 Q CA -0.959 54.811 55.803 -0.056 0.000 0.810 90 Q CB 3.413 32.125 28.738 -0.043 0.000 1.342 90 Q HN 0.379 nan 8.270 nan 0.000 0.427 91 K N 1.453 121.832 120.400 -0.035 0.000 2.535 91 K HA 0.513 4.838 4.320 0.008 0.000 0.250 91 K C -1.679 174.915 176.600 -0.011 0.000 0.948 91 K CA -0.505 55.772 56.287 -0.017 0.000 0.796 91 K CB 1.854 34.350 32.500 -0.008 0.000 1.216 91 K HN 0.409 nan 8.250 nan 0.000 0.432 92 V N 5.509 125.417 119.914 -0.011 0.000 2.370 92 V HA 0.426 4.551 4.120 0.008 0.000 0.283 92 V C -0.231 175.831 176.094 -0.053 0.000 1.023 92 V CA -0.892 61.400 62.300 -0.014 0.000 0.857 92 V CB 1.315 33.141 31.823 0.006 0.000 0.985 92 V HN 0.654 nan 8.190 nan 0.000 0.443 93 I N 3.887 124.390 120.570 -0.112 0.000 2.328 93 I HA 0.399 4.574 4.170 0.008 0.000 0.287 93 I C -0.161 175.821 176.117 -0.224 0.000 1.012 93 I CA -0.347 60.821 61.300 -0.219 0.000 1.195 93 I CB 1.435 39.163 38.000 -0.455 0.000 1.350 93 I HN 0.552 nan 8.210 nan 0.000 0.464 94 D N 7.722 128.026 120.400 -0.160 0.000 2.249 94 D HA 0.471 5.116 4.640 0.008 0.000 0.246 94 D C -0.163 176.031 176.300 -0.176 0.000 1.114 94 D CA -0.154 53.772 54.000 -0.124 0.000 0.854 94 D CB 2.296 43.065 40.800 -0.051 0.000 1.132 94 D HN 0.298 nan 8.370 nan 0.000 0.461 95 L N 1.961 123.050 121.223 -0.224 0.000 2.334 95 L HA 0.249 4.594 4.340 0.008 0.000 0.276 95 L C 0.046 176.869 176.870 -0.078 0.000 1.014 95 L CA -1.035 53.654 54.840 -0.252 0.000 0.815 95 L CB 1.714 43.415 42.059 -0.596 0.000 1.268 95 L HN 0.365 nan 8.230 nan 0.000 0.428 96 H N 4.269 123.259 119.070 -0.134 0.000 2.800 96 H HA 0.277 4.837 4.556 0.007 0.000 0.291 96 H C -2.434 172.867 175.328 -0.046 0.000 1.076 96 H CA -1.706 54.296 56.048 -0.076 0.000 1.452 96 H CB 0.924 30.623 29.762 -0.105 0.000 1.461 96 H HN 0.192 nan 8.280 nan 0.000 0.488 97 P HA 0.029 nan 4.420 nan 0.000 0.271 97 P C 0.048 177.178 177.300 -0.284 0.000 1.216 97 P CA -0.016 62.987 63.100 -0.161 0.000 0.771 97 P CB 1.306 32.953 31.700 -0.090 0.000 0.864 98 E N 1.154 121.310 120.200 -0.074 0.000 2.176 98 E HA 0.152 4.506 4.350 0.008 0.000 0.194 98 E C -0.029 176.612 176.600 0.069 0.000 0.947 98 E CA 0.738 57.149 56.400 0.019 0.000 0.960 98 E CB 0.118 29.882 29.700 0.108 0.000 1.002 98 E HN 0.157 nan 8.360 nan 0.000 0.479 99 V N 2.261 122.237 119.914 0.104 0.000 2.577 99 V HA 0.413 4.538 4.120 0.008 0.000 0.303 99 V C -0.511 175.587 176.094 0.007 0.000 1.042 99 V CA -0.457 61.879 62.300 0.061 0.000 0.872 99 V CB 2.082 33.960 31.823 0.092 0.000 0.998 99 V HN 0.129 nan 8.190 nan 0.000 0.423 100 I N 4.734 125.267 120.570 -0.061 0.000 2.439 100 I HA 0.542 4.717 4.170 0.008 0.000 0.283 100 I C -0.210 175.841 176.117 -0.110 0.000 1.023 100 I CA -0.177 61.038 61.300 -0.142 0.000 1.100 100 I CB 2.174 40.041 38.000 -0.223 0.000 1.238 100 I HN 0.754 nan 8.210 nan 0.000 0.445 101 T N 1.427 115.918 114.554 -0.104 0.000 2.886 101 T HA 0.798 5.152 4.350 0.008 0.000 0.292 101 T C -0.384 174.253 174.700 -0.103 0.000 1.012 101 T CA -0.687 61.359 62.100 -0.089 0.000 0.982 101 T CB 2.015 70.841 68.868 -0.070 0.000 1.018 101 T HN 0.589 nan 8.240 nan 0.000 0.451 102 T N -0.093 114.405 114.554 -0.094 0.000 2.883 102 T HA 0.675 5.030 4.350 0.008 0.000 0.301 102 T C -1.059 173.600 174.700 -0.069 0.000 1.158 102 T CA -1.118 60.929 62.100 -0.089 0.000 1.007 102 T CB 1.871 70.685 68.868 -0.090 0.000 1.186 102 T HN 0.721 nan 8.240 nan 0.000 0.499 103 K N 0.678 121.042 120.400 -0.060 0.000 2.123 103 K HA 0.761 5.086 4.320 0.008 0.000 0.248 103 K C 0.322 176.910 176.600 -0.021 0.000 0.969 103 K CA -0.973 55.290 56.287 -0.040 0.000 0.882 103 K CB 1.915 34.392 32.500 -0.038 0.000 1.080 103 K HN 0.875 nan 8.250 nan 0.000 0.441 104 A N 1.617 124.430 122.820 -0.013 0.000 2.327 104 A HA 0.105 4.430 4.320 0.008 0.000 0.255 104 A C 0.038 177.635 177.584 0.022 0.000 1.099 104 A CA -0.196 51.838 52.037 -0.004 0.000 0.801 104 A CB 0.286 19.280 19.000 -0.008 0.000 1.062 104 A HN 0.718 nan 8.150 nan 0.000 0.496 114 N N 0.063 118.819 118.700 0.093 0.000 2.398 114 N HA 0.202 4.947 4.740 0.008 0.000 0.188 114 N C -0.233 175.436 175.510 0.265 0.000 1.122 114 N CA -0.038 53.104 53.050 0.153 0.000 0.866 114 N CB -0.085 38.484 38.487 0.137 0.000 0.970 114 N HN 0.435 nan 8.380 nan 0.000 0.462 115 F N 1.129 121.090 119.950 0.018 0.000 2.623 115 F HA -0.045 4.486 4.527 0.007 0.000 0.383 115 F C 1.227 177.040 175.800 0.020 0.000 1.077 115 F CA -0.444 57.574 58.000 0.031 0.000 1.268 115 F CB 0.001 39.017 39.000 0.026 0.000 1.053 115 F HN -0.311 nan 8.300 nan 0.000 0.571 119 L N 4.046 125.300 121.223 0.052 0.000 2.319 119 L HA 0.618 4.962 4.340 0.008 0.000 0.281 119 L C -1.405 175.528 176.870 0.106 0.000 1.005 119 L CA -0.884 54.000 54.840 0.074 0.000 0.828 119 L CB 1.053 43.053 42.059 -0.097 0.000 1.227 119 L HN 0.556 nan 8.230 nan 0.000 0.415 120 I N 5.182 125.884 120.570 0.219 0.000 2.436 120 I HA 0.414 4.589 4.170 0.008 0.000 0.289 120 I C -0.383 175.845 176.117 0.185 0.000 1.010 120 I CA -0.303 61.126 61.300 0.215 0.000 1.098 120 I CB 1.795 39.959 38.000 0.274 0.000 1.266 120 I HN 0.455 nan 8.210 nan 0.000 0.434 121 K N 5.717 126.111 120.400 -0.010 0.000 2.235 121 K HA 0.785 5.110 4.320 0.008 0.000 0.266 121 K C -1.622 174.947 176.600 -0.052 0.000 0.980 121 K CA -0.491 55.625 56.287 -0.284 0.000 0.849 121 K CB 1.381 33.609 32.500 -0.453 0.000 1.098 121 K HN 0.476 nan 8.250 nan 0.000 0.445 122 V N 3.786 123.725 119.914 0.041 0.000 2.531 122 V HA 0.255 4.379 4.120 0.008 0.000 0.301 122 V C -0.603 175.513 176.094 0.037 0.000 1.034 122 V CA -0.896 61.460 62.300 0.093 0.000 0.865 122 V CB 1.569 33.545 31.823 0.254 0.000 0.995 122 V HN 0.827 nan 8.190 nan 0.000 0.424 123 E N 3.420 123.606 120.200 -0.023 0.000 2.174 123 E HA 0.579 4.933 4.350 0.008 0.000 0.282 123 E C -1.364 175.173 176.600 -0.105 0.000 0.992 123 E CA -0.344 56.042 56.400 -0.023 0.000 0.803 123 E CB 1.745 31.433 29.700 -0.019 0.000 1.090 123 E HN 0.508 nan 8.360 nan 0.000 0.396 124 V N 4.611 124.459 119.914 -0.110 0.000 2.547 124 V HA 0.257 4.382 4.120 0.008 0.000 0.299 124 V C -0.009 176.033 176.094 -0.086 0.000 1.040 124 V CA -0.926 61.228 62.300 -0.243 0.000 0.913 124 V CB 1.763 33.310 31.823 -0.461 0.000 0.992 124 V HN 0.677 nan 8.190 nan 0.000 0.449 125 K N 1.957 122.304 120.400 -0.087 0.000 2.401 125 K HA 0.024 4.349 4.320 0.008 0.000 0.278 125 K C 0.796 177.403 176.600 0.012 0.000 1.018 125 K CA 0.081 56.351 56.287 -0.027 0.000 0.981 125 K CB 0.521 33.005 32.500 -0.026 0.000 0.933 125 K HN 0.766 nan 8.250 nan 0.000 0.477 126 D N 2.844 123.259 120.400 0.026 0.000 2.133 126 D HA -0.221 4.424 4.640 0.008 0.000 0.195 126 D C 1.627 177.959 176.300 0.054 0.000 0.997 126 D CA 1.927 55.955 54.000 0.047 0.000 0.840 126 D CB 0.172 40.993 40.800 0.034 0.000 0.947 126 D HN 0.635 nan 8.370 nan 0.000 0.452 127 A N -0.119 122.724 122.820 0.039 0.000 2.019 127 A HA -0.123 4.202 4.320 0.008 0.000 0.219 127 A C 1.481 179.100 177.584 0.057 0.000 1.164 127 A CA 1.571 53.633 52.037 0.041 0.000 0.644 127 A CB -0.168 18.848 19.000 0.027 0.000 0.805 127 A HN 0.241 nan 8.150 nan 0.000 0.449 128 D N -0.526 119.912 120.400 0.063 0.000 2.363 128 D HA 0.350 4.994 4.640 0.008 0.000 0.214 128 D C 1.797 178.195 176.300 0.164 0.000 1.093 128 D CA 0.713 54.768 54.000 0.091 0.000 0.837 128 D CB 0.159 40.995 40.800 0.060 0.000 0.948 128 D HN 0.390 nan 8.370 nan 0.000 0.507 129 A N 1.205 124.132 122.820 0.180 0.000 1.884 129 A HA -0.268 4.057 4.320 0.008 0.000 0.219 129 A C 2.318 180.107 177.584 0.340 0.000 1.197 129 A CA 1.743 53.955 52.037 0.292 0.000 0.637 129 A CB -0.507 18.637 19.000 0.240 0.000 0.827 129 A HN 0.171 nan 8.150 nan 0.000 0.450 130 E N -0.427 119.913 120.200 0.233 0.000 2.047 130 E HA -0.144 4.211 4.350 0.008 0.000 0.191 130 E C 2.146 178.871 176.600 0.208 0.000 0.987 130 E CA 1.471 57.997 56.400 0.210 0.000 0.799 130 E CB -0.423 29.357 29.700 0.133 0.000 0.752 130 E HN 0.779 nan 8.360 nan 0.000 0.449 131 K N -0.479 120.025 120.400 0.175 0.000 2.057 131 K HA -0.079 4.245 4.320 0.008 0.000 0.207 131 K C 2.052 178.757 176.600 0.175 0.000 1.049 131 K CA 1.567 57.947 56.287 0.155 0.000 0.931 131 K CB -0.353 32.213 32.500 0.111 0.000 0.714 131 K HN 0.225 nan 8.250 nan 0.000 0.440 132 F N 2.108 122.084 119.950 0.044 0.000 2.102 132 F HA -0.257 4.275 4.527 0.009 0.000 0.298 132 F C 2.489 178.263 175.800 -0.044 0.000 1.105 132 F CA 1.828 59.798 58.000 -0.050 0.000 1.239 132 F CB -0.471 38.438 39.000 -0.152 0.000 0.991 132 F HN 0.037 nan 8.300 nan 0.000 0.474 133 S N -1.102 114.690 115.700 0.155 0.000 2.370 133 S HA -0.343 4.132 4.470 0.008 0.000 0.226 133 S C 2.029 176.692 174.600 0.105 0.000 1.033 133 S CA 1.666 59.995 58.200 0.214 0.000 1.011 133 S CB -1.194 62.330 63.200 0.539 0.000 0.852 133 S HN 0.687 nan 8.310 nan 0.000 0.457 134 H N 2.164 121.258 119.070 0.039 0.000 2.357 134 H HA 0.241 4.801 4.556 0.008 0.000 0.301 134 H C 2.245 177.551 175.328 -0.036 0.000 1.082 134 H CA 1.580 57.640 56.048 0.019 0.000 1.342 134 H CB -0.832 28.949 29.762 0.033 0.000 1.389 134 H HN 0.467 nan 8.280 nan 0.000 0.511 135 A N -0.086 122.672 122.820 -0.103 0.000 1.877 135 A HA -0.133 4.191 4.320 0.008 0.000 0.216 135 A C 2.674 180.168 177.584 -0.151 0.000 1.186 135 A CA 1.773 53.731 52.037 -0.131 0.000 0.620 135 A CB -1.186 17.748 19.000 -0.109 0.000 0.822 135 A HN 0.386 nan 8.150 nan 0.000 0.443 136 V N 0.032 119.763 119.914 -0.306 0.000 2.548 136 V HA -0.186 3.938 4.120 0.008 0.000 0.249 136 V C 2.460 178.419 176.094 -0.225 0.000 1.055 136 V CA 2.475 64.556 62.300 -0.365 0.000 1.065 136 V CB -0.453 31.050 31.823 -0.533 0.000 0.681 136 V HN 0.692 nan 8.190 nan 0.000 0.462 137 K N -0.129 120.184 120.400 -0.144 0.000 2.057 137 K HA -0.232 4.093 4.320 0.008 0.000 0.207 137 K C 2.220 178.722 176.600 -0.163 0.000 1.049 137 K CA 1.768 57.998 56.287 -0.096 0.000 0.931 137 K CB -0.172 32.295 32.500 -0.054 0.000 0.714 137 K HN 0.424 nan 8.250 nan 0.000 0.440 138 K N 0.705 120.953 120.400 -0.252 0.000 2.063 138 K HA -0.124 4.200 4.320 0.008 0.000 0.208 138 K C 1.370 177.876 176.600 -0.158 0.000 1.048 138 K CA 0.776 56.932 56.287 -0.219 0.000 0.928 138 K CB -0.105 32.251 32.500 -0.240 0.000 0.713 138 K HN 0.229 nan 8.250 nan 0.000 0.442 142 T N 3.183 117.625 114.554 -0.186 0.000 2.821 142 T HA 0.172 4.526 4.350 0.008 0.000 0.267 142 T C 1.265 175.738 174.700 -0.378 0.000 1.046 142 T CA 1.361 63.258 62.100 -0.338 0.000 1.139 142 T CB -0.358 68.203 68.868 -0.512 0.000 0.871 142 T HN 0.568 nan 8.240 nan 0.000 0.454 146 S N -0.232 115.424 115.700 -0.072 0.000 2.520 146 S HA 0.300 4.774 4.470 0.008 0.000 0.219 146 S C 0.160 174.773 174.600 0.022 0.000 1.028 146 S CA 0.284 58.465 58.200 -0.031 0.000 0.921 146 S CB 0.048 63.215 63.200 -0.054 0.000 0.844 146 S HN 0.398 nan 8.310 nan 0.000 0.495 147 E N 2.701 122.920 120.200 0.031 0.000 2.101 147 E HA 0.311 4.666 4.350 0.008 0.000 0.260 147 E C -2.107 174.496 176.600 0.004 0.000 0.897 147 E CA -2.225 54.205 56.400 0.049 0.000 0.744 147 E CB 1.440 31.205 29.700 0.108 0.000 1.140 147 E HN 0.213 nan 8.360 nan 0.000 0.419 148 P HA -0.105 nan 4.420 nan 0.000 0.222 148 P C 0.699 177.983 177.300 -0.028 0.000 1.147 148 P CA 0.497 63.589 63.100 -0.012 0.000 0.790 148 P CB 0.239 31.939 31.700 0.000 0.000 0.780 156 G N 0.668 109.473 108.800 0.009 0.000 2.646 156 G HA2 0.738 4.703 3.960 0.008 0.000 0.291 156 G HA3 0.738 4.703 3.960 0.008 0.000 0.291 156 G C -0.877 173.784 174.900 -0.398 0.000 1.445 156 G CA -0.054 44.947 45.100 -0.166 0.000 0.814 156 G HN 1.464 nan 8.290 nan 0.000 0.495 157 T N -0.922 113.357 114.554 -0.459 0.000 2.855 157 T HA 0.504 4.859 4.350 0.008 0.000 0.281 157 T C 0.055 174.636 174.700 -0.200 0.000 1.007 157 T CA -0.949 60.865 62.100 -0.476 0.000 1.009 157 T CB 1.808 70.293 68.868 -0.638 0.000 0.983 157 T HN 0.483 nan 8.240 nan 0.000 0.455 158 N N 1.899 120.544 118.700 -0.091 0.000 2.447 158 N HA -0.015 4.729 4.740 0.008 0.000 0.263 158 N C 1.524 176.998 175.510 -0.061 0.000 1.226 158 N CA -0.644 52.377 53.050 -0.048 0.000 0.906 158 N CB 0.188 38.710 38.487 0.060 0.000 1.060 158 N HN 0.831 nan 8.380 nan 0.000 0.468 159 I N 0.152 120.687 120.570 -0.059 0.000 2.454 159 I HA -0.135 4.039 4.170 0.008 0.000 0.254 159 I C 0.417 176.513 176.117 -0.036 0.000 1.156 159 I CA 1.327 62.602 61.300 -0.043 0.000 1.433 159 I CB -0.012 37.972 38.000 -0.026 0.000 1.082 159 I HN 0.221 nan 8.210 nan 0.000 0.432 160 D N 1.182 121.567 120.400 -0.026 0.000 2.347 160 D HA 0.002 4.646 4.640 0.008 0.000 0.213 160 D C 0.205 176.501 176.300 -0.006 0.000 0.985 160 D CA 0.781 54.773 54.000 -0.013 0.000 0.879 160 D CB -0.141 40.656 40.800 -0.005 0.000 0.919 160 D HN 0.413 nan 8.370 nan 0.000 0.526 161 N N -0.453 118.243 118.700 -0.007 0.000 2.793 161 N HA 0.110 4.855 4.740 0.008 0.000 0.251 161 N C -2.497 173.003 175.510 -0.016 0.000 1.308 161 N CA -1.222 51.829 53.050 0.001 0.000 0.781 161 N CB 1.564 40.066 38.487 0.024 0.000 1.439 161 N HN -0.310 nan 8.380 nan 0.000 0.562 162 P HA -0.014 nan 4.420 nan 0.000 0.223 162 P C 0.446 177.726 177.300 -0.033 0.000 1.144 162 P CA 0.940 64.000 63.100 -0.068 0.000 0.783 162 P CB 0.317 31.989 31.700 -0.046 0.000 0.771 163 N N -0.662 118.061 118.700 0.039 0.000 2.398 163 N HA -0.027 4.718 4.740 0.008 0.000 0.188 163 N C 0.329 175.939 175.510 0.166 0.000 1.122 163 N CA 0.377 53.503 53.050 0.126 0.000 0.866 163 N CB 0.046 38.583 38.487 0.084 0.000 0.970 163 N HN 0.345 nan 8.380 nan 0.000 0.462 164 E N 0.229 120.482 120.200 0.089 0.000 2.092 164 E HA 0.127 4.482 4.350 0.008 0.000 0.271 164 E C -1.104 175.545 176.600 0.082 0.000 0.919 164 E CA -0.642 55.815 56.400 0.096 0.000 0.760 164 E CB 0.573 30.319 29.700 0.077 0.000 1.106 164 E HN -0.020 nan 8.360 nan 0.000 0.408 165 W N 3.718 124.982 121.300 -0.060 0.000 2.417 165 W HA 0.349 5.012 4.660 0.005 0.000 0.317 165 W C -0.785 175.605 176.519 -0.215 0.000 1.121 165 W CA -0.262 57.031 57.345 -0.086 0.000 1.208 165 W CB 0.816 30.263 29.460 -0.021 0.000 1.253 165 W HN 0.459 nan 8.180 nan 0.000 0.533 166 Y N 2.374 122.614 120.300 -0.100 0.000 2.393 166 Y HA 0.531 5.084 4.550 0.005 0.000 0.341 166 Y C -0.618 175.146 175.900 -0.226 0.000 0.988 166 Y CA -1.174 56.884 58.100 -0.070 0.000 1.078 166 Y CB 1.101 39.487 38.460 -0.124 0.000 1.203 166 Y HN 0.120 nan 8.280 nan 0.000 0.453 167 F N 3.824 123.989 119.950 0.359 0.000 2.520 167 F HA 0.562 5.093 4.527 0.006 0.000 0.322 167 F C -0.583 175.379 175.800 0.269 0.000 1.103 167 F CA -0.959 57.234 58.000 0.322 0.000 0.926 167 F CB 1.393 40.550 39.000 0.261 0.000 1.154 167 F HN 0.136 nan 8.300 nan 0.000 0.453 168 I N 2.796 123.618 120.570 0.419 0.000 2.389 168 I HA 0.324 4.498 4.170 0.008 0.000 0.288 168 I C -0.663 175.553 176.117 0.165 0.000 0.999 168 I CA -0.659 60.804 61.300 0.273 0.000 1.129 168 I CB 1.548 39.704 38.000 0.261 0.000 1.288 168 I HN 0.678 nan 8.210 nan 0.000 0.444 169 E N 5.467 125.732 120.200 0.107 0.000 2.199 169 E HA 0.573 4.927 4.350 0.008 0.000 0.265 169 E C -1.234 175.313 176.600 -0.087 0.000 0.882 169 E CA -0.682 55.680 56.400 -0.064 0.000 0.759 169 E CB 3.207 32.876 29.700 -0.051 0.000 1.148 169 E HN 0.219 nan 8.360 nan 0.000 0.412 170 V N 3.708 123.479 119.914 -0.239 0.000 2.444 170 V HA 0.343 4.468 4.120 0.008 0.000 0.294 170 V C -1.182 174.661 176.094 -0.418 0.000 1.022 170 V CA -0.813 61.377 62.300 -0.183 0.000 0.850 170 V CB 0.434 32.190 31.823 -0.111 0.000 0.992 170 V HN 0.572 nan 8.190 nan 0.000 0.426 171 Y N 1.850 121.976 120.300 -0.291 0.000 2.446 171 Y HA 0.598 5.152 4.550 0.007 0.000 0.338 171 Y C 1.243 176.846 175.900 -0.494 0.000 1.055 171 Y CA -0.338 57.579 58.100 -0.305 0.000 1.101 171 Y CB 1.881 40.258 38.460 -0.139 0.000 1.221 171 Y HN 0.633 nan 8.280 nan 0.000 0.460 172 A N 2.328 124.950 122.820 -0.329 0.000 1.978 172 A HA -0.122 4.203 4.320 0.008 0.000 0.220 172 A C 0.304 177.891 177.584 0.005 0.000 1.170 172 A CA 2.202 54.026 52.037 -0.355 0.000 0.636 172 A CB -0.820 18.108 19.000 -0.121 0.000 0.810 172 A HN 0.929 nan 8.150 nan 0.000 0.448 173 N N -3.943 114.784 118.700 0.045 0.000 3.373 173 N HA 0.161 4.906 4.740 0.008 0.000 0.275 173 N C -0.769 174.765 175.510 0.040 0.000 1.489 173 N CA -0.117 52.976 53.050 0.072 0.000 0.872 173 N CB -0.178 38.356 38.487 0.078 0.000 1.555 173 N HN -0.195 nan 8.380 nan 0.000 0.500 174 D N -0.252 120.160 120.400 0.020 0.000 2.218 174 D HA -0.075 4.570 4.640 0.008 0.000 0.204 174 D C 0.829 177.154 176.300 0.041 0.000 0.976 174 D CA 1.346 55.351 54.000 0.009 0.000 0.853 174 D CB -0.000 40.802 40.800 0.004 0.000 0.939 174 D HN 0.588 nan 8.370 nan 0.000 0.481 175 E N 0.871 121.093 120.200 0.036 0.000 2.072 175 E HA -0.055 4.299 4.350 0.008 0.000 0.191 175 E C 2.089 178.713 176.600 0.040 0.000 0.985 175 E CA 1.142 57.559 56.400 0.028 0.000 0.801 175 E CB -0.383 29.332 29.700 0.025 0.000 0.750 175 E HN 0.227 nan 8.360 nan 0.000 0.452 176 A N 0.155 123.021 122.820 0.076 0.000 1.940 176 A HA -0.230 4.094 4.320 0.008 0.000 0.219 176 A C 2.133 179.843 177.584 0.210 0.000 1.176 176 A CA 1.567 53.689 52.037 0.142 0.000 0.631 176 A CB -0.845 18.256 19.000 0.167 0.000 0.814 176 A HN 0.395 nan 8.150 nan 0.000 0.446 177 Y N 1.288 121.522 120.300 -0.110 0.000 2.145 177 Y HA -0.214 4.341 4.550 0.008 0.000 0.286 177 Y C 1.915 177.701 175.900 -0.190 0.000 1.145 177 Y CA 1.983 59.814 58.100 -0.448 0.000 1.148 177 Y CB -0.327 37.703 38.460 -0.717 0.000 0.981 177 Y HN 0.363 nan 8.280 nan 0.000 0.507 178 D N 0.237 120.530 120.400 -0.179 0.000 2.123 178 D HA -0.214 4.431 4.640 0.008 0.000 0.196 178 D C 2.350 178.521 176.300 -0.215 0.000 0.992 178 D CA 1.957 55.819 54.000 -0.230 0.000 0.833 178 D CB -0.425 40.319 40.800 -0.093 0.000 0.954 178 D HN 0.458 nan 8.370 nan 0.000 0.455 179 I N 0.178 120.680 120.570 -0.112 0.000 2.226 179 I HA -0.278 3.896 4.170 0.008 0.000 0.245 179 I C 2.358 178.400 176.117 -0.126 0.000 1.100 179 I CA 0.949 62.198 61.300 -0.086 0.000 1.374 179 I CB -0.234 37.759 38.000 -0.012 0.000 1.057 179 I HN 0.049 nan 8.210 nan 0.000 0.413 180 H N 1.065 120.018 119.070 -0.194 0.000 2.353 180 H HA -0.171 4.389 4.556 0.007 0.000 0.298 180 H C 2.027 177.050 175.328 -0.509 0.000 1.103 180 H CA 2.218 58.137 56.048 -0.215 0.000 1.293 180 H CB -0.113 29.644 29.762 -0.008 0.000 1.372 180 H HN 0.258 nan 8.280 nan 0.000 0.501 181 V N -2.234 117.227 119.914 -0.754 0.000 3.380 181 V HA 0.044 4.169 4.120 0.008 0.000 0.268 181 V C 1.336 177.085 176.094 -0.575 0.000 1.168 181 V CA 1.252 62.851 62.300 -1.169 0.000 1.156 181 V CB -0.054 31.232 31.823 -0.895 0.000 0.785 181 V HN 0.205 nan 8.190 nan 0.000 0.487 182 K N 0.456 120.636 120.400 -0.367 0.000 2.373 182 K HA 0.268 4.593 4.320 0.008 0.000 0.202 182 K C 0.958 177.451 176.600 -0.179 0.000 1.025 182 K CA 0.531 56.697 56.287 -0.201 0.000 1.115 182 K CB 0.028 32.435 32.500 -0.156 0.000 0.858 182 K HN 0.924 nan 8.250 nan 0.000 0.525 183 T N -1.105 113.285 114.554 -0.273 0.000 2.882 183 T HA 0.218 4.573 4.350 0.008 0.000 0.287 183 T C -1.881 172.657 174.700 -0.269 0.000 1.014 183 T CA -1.562 60.335 62.100 -0.339 0.000 1.049 183 T CB 1.294 69.702 68.868 -0.768 0.000 1.001 183 T HN -0.137 nan 8.240 nan 0.000 0.525 184 P HA -0.163 nan 4.420 nan 0.000 0.216 184 P C 1.606 178.887 177.300 -0.031 0.000 1.150 184 P CA 1.289 64.357 63.100 -0.054 0.000 0.837 184 P CB -0.195 31.520 31.700 0.025 0.000 0.786 185 H N -2.430 116.638 119.070 -0.005 0.000 2.389 185 H HA -0.125 4.435 4.556 0.008 0.000 0.299 185 H C 2.025 177.352 175.328 -0.001 0.000 1.081 185 H CA 1.070 57.109 56.048 -0.016 0.000 1.345 185 H CB -1.487 28.254 29.762 -0.035 0.000 1.393 185 H HN 0.171 nan 8.280 nan 0.000 0.520 186 Y N 2.482 122.573 120.300 -0.349 0.000 2.200 186 Y HA -0.137 4.417 4.550 0.007 0.000 0.290 186 Y C 2.769 178.624 175.900 -0.075 0.000 1.137 186 Y CA 1.734 59.700 58.100 -0.222 0.000 1.163 186 Y CB -0.039 38.181 38.460 -0.401 0.000 0.988 186 Y HN -0.002 nan 8.280 nan 0.000 0.518 187 K N 1.217 121.614 120.400 -0.005 0.000 2.032 187 K HA -0.278 4.046 4.320 0.008 0.000 0.209 187 K C 2.009 178.557 176.600 -0.085 0.000 1.048 187 K CA 2.160 58.425 56.287 -0.038 0.000 0.927 187 K CB -0.492 31.997 32.500 -0.018 0.000 0.712 187 K HN 0.595 nan 8.250 nan 0.000 0.441 188 E N -0.772 119.397 120.200 -0.051 0.000 2.051 188 E HA -0.228 4.127 4.350 0.008 0.000 0.192 188 E C 2.097 178.653 176.600 -0.074 0.000 0.991 188 E CA 1.142 57.517 56.400 -0.042 0.000 0.799 188 E CB -0.333 29.368 29.700 0.002 0.000 0.748 188 E HN 0.370 nan 8.360 nan 0.000 0.449 189 Y N 2.120 122.281 120.300 -0.233 0.000 2.128 189 Y HA -0.245 4.309 4.550 0.007 0.000 0.284 189 Y C 2.133 177.838 175.900 -0.326 0.000 1.154 189 Y CA 2.284 60.200 58.100 -0.307 0.000 1.149 189 Y CB -0.476 37.741 38.460 -0.404 0.000 0.976 189 Y HN 0.214 nan 8.280 nan 0.000 0.505 190 I N -1.827 118.408 120.570 -0.558 0.000 2.394 190 I HA -0.158 4.017 4.170 0.008 0.000 0.251 190 I C 1.881 177.802 176.117 -0.326 0.000 1.136 190 I CA 1.783 62.762 61.300 -0.534 0.000 1.425 190 I CB -0.618 37.142 38.000 -0.400 0.000 1.079 190 I HN 0.227 nan 8.210 nan 0.000 0.425 191 E N 1.518 121.583 120.200 -0.226 0.000 2.047 191 E HA -0.188 4.167 4.350 0.008 0.000 0.191 191 E C 2.131 178.644 176.600 -0.145 0.000 0.987 191 E CA 1.452 57.764 56.400 -0.147 0.000 0.799 191 E CB -0.114 29.528 29.700 -0.096 0.000 0.752 191 E HN 0.613 nan 8.360 nan 0.000 0.449 192 E N 0.008 120.111 120.200 -0.161 0.000 2.110 192 E HA -0.143 4.211 4.350 0.008 0.000 0.193 192 E C 1.962 178.480 176.600 -0.136 0.000 0.988 192 E CA 1.654 57.981 56.400 -0.121 0.000 0.804 192 E CB -0.031 29.611 29.700 -0.095 0.000 0.745 192 E HN 0.284 nan 8.360 nan 0.000 0.458 193 T N -1.360 113.044 114.554 -0.249 0.000 3.107 193 T HA 0.014 4.368 4.350 0.008 0.000 0.249 193 T C 0.462 175.080 174.700 -0.137 0.000 1.096 193 T CA -0.337 61.655 62.100 -0.179 0.000 1.012 193 T CB 0.140 68.825 68.868 -0.304 0.000 0.977 193 T HN -0.125 nan 8.240 nan 0.000 0.527 194 D N 1.854 122.168 120.400 -0.144 0.000 2.425 194 D HA 0.416 5.060 4.640 0.008 0.000 0.247 194 D C 0.910 177.168 176.300 -0.069 0.000 1.147 194 D CA 1.704 55.640 54.000 -0.107 0.000 0.879 194 D CB 0.596 41.338 40.800 -0.097 0.000 1.179 194 D HN 0.647 nan 8.370 nan 0.000 0.456 198 K N 1.661 122.008 120.400 -0.090 0.000 2.242 198 K HA 0.298 4.622 4.320 0.008 0.000 0.200 198 K C 0.563 177.141 176.600 -0.036 0.000 1.050 198 K CA 1.146 57.401 56.287 -0.052 0.000 0.981 198 K CB 0.585 33.060 32.500 -0.042 0.000 0.795 198 K HN 0.837 nan 8.250 nan 0.000 0.477 199 S N 0.001 115.679 115.700 -0.038 0.000 2.547 199 S HA 0.511 4.986 4.470 0.008 0.000 0.270 199 S C -1.210 173.384 174.600 -0.010 0.000 1.150 199 S CA -1.196 56.993 58.200 -0.018 0.000 0.850 199 S CB 2.385 65.578 63.200 -0.012 0.000 1.118 199 S HN 0.047 nan 8.310 nan 0.000 0.461 200 R N 0.520 121.025 120.500 0.008 0.000 2.750 200 R HA 0.647 4.992 4.340 0.008 0.000 0.281 200 R C -1.897 174.420 176.300 0.027 0.000 0.972 200 R CA -0.678 55.439 56.100 0.029 0.000 0.912 200 R CB 1.858 32.187 30.300 0.047 0.000 1.187 200 R HN 0.796 nan 8.270 nan 0.000 0.464 201 D N 2.150 122.568 120.400 0.028 0.000 2.863 201 D HA 0.290 4.934 4.640 0.008 0.000 0.245 201 D C -1.391 174.933 176.300 0.040 0.000 1.211 201 D CA -0.385 53.633 54.000 0.029 0.000 0.888 201 D CB 2.268 43.077 40.800 0.014 0.000 1.483 201 D HN 0.130 nan 8.370 nan 0.000 0.533 202 V N 3.756 123.698 119.914 0.046 0.000 2.495 202 V HA 0.457 4.581 4.120 0.008 0.000 0.298 202 V C -0.067 176.042 176.094 0.025 0.000 1.031 202 V CA -0.699 61.628 62.300 0.046 0.000 0.871 202 V CB 1.943 33.800 31.823 0.056 0.000 0.988 202 V HN 0.369 nan 8.190 nan 0.000 0.432 203 K N 2.235 122.632 120.400 -0.006 0.000 2.358 203 K HA 0.564 4.888 4.320 0.008 0.000 0.260 203 K C -0.633 175.943 176.600 -0.041 0.000 0.956 203 K CA -0.465 55.804 56.287 -0.029 0.000 0.834 203 K CB 1.920 34.343 32.500 -0.128 0.000 1.102 203 K HN 0.659 nan 8.250 nan 0.000 0.431 204 T N 4.209 118.745 114.554 -0.031 0.000 2.743 204 T HA 0.344 4.698 4.350 0.008 0.000 0.293 204 T C -0.108 174.569 174.700 -0.038 0.000 0.945 204 T CA -0.494 61.570 62.100 -0.061 0.000 1.030 204 T CB 0.165 68.977 68.868 -0.094 0.000 0.912 204 T HN 0.243 nan 8.240 nan 0.000 0.483 205 L N 3.027 124.228 121.223 -0.037 0.000 2.331 205 L HA 0.609 4.954 4.340 0.008 0.000 0.275 205 L C -0.157 176.661 176.870 -0.087 0.000 1.022 205 L CA -1.334 53.487 54.840 -0.032 0.000 0.812 205 L CB 1.610 43.688 42.059 0.031 0.000 1.257 205 L HN 0.275 nan 8.230 nan 0.000 0.435 206 V N 2.854 122.623 119.914 -0.241 0.000 2.385 206 V HA 0.230 4.355 4.120 0.008 0.000 0.269 206 V C 0.548 176.541 176.094 -0.168 0.000 1.043 206 V CA -0.512 61.619 62.300 -0.282 0.000 0.906 206 V CB 1.022 32.497 31.823 -0.579 0.000 0.995 206 V HN 0.676 nan 8.190 nan 0.000 0.467 207 R N 3.730 124.225 120.500 -0.009 0.000 2.484 207 R HA 0.054 4.399 4.340 0.008 0.000 0.293 207 R C -0.044 176.302 176.300 0.076 0.000 1.023 207 R CA 0.064 56.203 56.100 0.064 0.000 1.037 207 R CB 0.488 30.849 30.300 0.101 0.000 0.951 207 R HN 0.728 nan 8.270 nan 0.000 0.418 208 D N 1.551 122.028 120.400 0.129 0.000 2.525 208 D HA 0.013 4.658 4.640 0.008 0.000 0.248 208 D C 0.132 176.480 176.300 0.081 0.000 1.000 208 D CA 1.063 55.153 54.000 0.150 0.000 0.923 208 D CB 0.615 41.571 40.800 0.261 0.000 1.101 208 D HN 0.687 nan 8.370 nan 0.000 0.493 209 T N -0.778 113.820 114.554 0.075 0.000 2.916 209 T HA 0.632 4.987 4.350 0.008 0.000 0.305 209 T C -1.096 173.621 174.700 0.028 0.000 1.119 209 T CA -0.885 61.230 62.100 0.026 0.000 1.008 209 T CB 2.553 71.421 68.868 0.001 0.000 1.129 209 T HN -0.039 nan 8.240 nan 0.000 0.480 210 L N 1.376 122.601 121.223 0.003 0.000 2.751 210 L HA 0.807 5.152 4.340 0.008 0.000 0.261 210 L C -1.515 175.349 176.870 -0.009 0.000 0.927 210 L CA -0.181 54.666 54.840 0.013 0.000 0.968 210 L CB 1.417 43.515 42.059 0.065 0.000 1.432 210 L HN 1.374 nan 8.230 nan 0.000 0.439 211 A N 2.276 125.081 122.820 -0.025 0.000 2.515 211 A HA 0.963 5.288 4.320 0.008 0.000 0.298 211 A C -0.715 176.835 177.584 -0.056 0.000 1.059 211 A CA 0.094 52.109 52.037 -0.036 0.000 0.698 211 A CB 1.902 20.875 19.000 -0.046 0.000 1.289 211 A HN 0.925 nan 8.150 nan 0.000 0.404 212 T N -1.384 113.139 114.554 -0.052 0.000 2.906 212 T HA 0.550 4.905 4.350 0.008 0.000 0.295 212 T C -0.398 174.264 174.700 -0.063 0.000 1.075 212 T CA -0.539 61.519 62.100 -0.071 0.000 1.005 212 T CB 1.695 70.526 68.868 -0.063 0.000 1.136 212 T HN 0.695 nan 8.240 nan 0.000 0.498 213 Q N 1.510 121.267 119.800 -0.072 0.000 3.027 213 Q HA 0.450 4.795 4.340 0.008 0.000 0.260 213 Q C 0.964 176.935 176.000 -0.049 0.000 1.379 213 Q CA 0.502 56.272 55.803 -0.056 0.000 1.038 213 Q CB -1.075 27.631 28.738 -0.054 0.000 1.578 213 Q HN 1.276 nan 8.270 nan 0.000 0.571 214 G N 1.705 110.481 108.800 -0.041 0.000 2.601 214 G HA2 -0.322 3.642 3.960 0.008 0.000 0.261 214 G HA3 -0.322 3.642 3.960 0.008 0.000 0.261 214 G C -0.366 174.511 174.900 -0.040 0.000 1.289 214 G CA -0.427 44.653 45.100 -0.034 0.000 0.920 214 G HN 0.890 nan 8.290 nan 0.000 0.571 215 A N -0.348 122.451 122.820 -0.036 0.000 2.396 215 A HA 0.642 4.967 4.320 0.008 0.000 0.279 215 A C 0.356 177.912 177.584 -0.047 0.000 1.165 215 A CA 0.169 52.182 52.037 -0.041 0.000 0.824 215 A CB -0.143 18.836 19.000 -0.034 0.000 1.100 215 A HN 0.984 nan 8.150 nan 0.000 0.516 216 I N 1.654 122.188 120.570 -0.059 0.000 2.530 216 I HA 0.628 4.802 4.170 0.008 0.000 0.297 216 I C -0.047 176.031 176.117 -0.065 0.000 1.011 216 I CA -0.491 60.770 61.300 -0.065 0.000 1.107 216 I CB 2.100 40.048 38.000 -0.087 0.000 1.285 216 I HN 0.490 nan 8.210 nan 0.000 0.436 217 V N 7.306 127.188 119.914 -0.055 0.000 2.629 217 V HA 0.494 4.618 4.120 0.008 0.000 0.263 217 V C -1.099 174.971 176.094 -0.041 0.000 0.959 217 V CA -0.282 61.988 62.300 -0.049 0.000 0.869 217 V CB 1.108 32.907 31.823 -0.040 0.000 1.060 217 V HN 0.511 nan 8.190 nan 0.000 0.474 218 L N 5.604 126.798 121.223 -0.048 0.000 2.301 218 L HA 0.698 5.042 4.340 0.008 0.000 0.278 218 L C -0.597 176.258 176.870 -0.025 0.000 1.022 218 L CA -0.653 54.164 54.840 -0.038 0.000 0.854 218 L CB 1.372 43.398 42.059 -0.055 0.000 1.226 218 L HN 0.886 nan 8.230 nan 0.000 0.429 219 D N 0.000 120.396 120.400 -0.006 0.000 6.856 219 D HA 0.000 4.645 4.640 0.008 0.000 0.175 219 D CA 0.000 54.009 54.000 0.015 0.000 0.868 219 D CB 0.000 40.808 40.800 0.013 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683