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 3q2t_1_A DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDXXLQDWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.912 174.900 0.020 0.000 0.946 21 G CA 0.000 45.120 45.100 0.034 0.000 0.502 22 N N -0.007 118.695 118.700 0.003 0.000 2.314 22 N HA 0.464 5.204 4.740 -0.000 0.000 0.294 22 N C -0.444 175.026 175.510 -0.068 0.000 1.029 22 N CA -1.059 51.963 53.050 -0.047 0.000 0.845 22 N CB 2.350 40.779 38.487 -0.097 0.000 1.321 22 N HN 0.692 nan 8.380 nan 0.000 0.481 23 K N 1.581 121.965 120.400 -0.027 0.000 2.484 23 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 23 K C -0.936 175.639 176.600 -0.042 0.000 1.013 23 K CA 0.075 56.377 56.287 0.027 0.000 1.029 23 K CB 0.157 32.676 32.500 0.032 0.000 0.902 23 K HN 0.487 nan 8.250 nan 0.000 0.481 24 Y N 3.884 124.188 120.300 0.006 0.000 2.309 24 Y HA 0.202 4.752 4.550 -0.000 0.000 0.327 24 Y C 0.471 176.374 175.900 0.006 0.000 1.172 24 Y CA -0.427 57.676 58.100 0.005 0.000 1.280 24 Y CB 0.816 39.278 38.460 0.005 0.000 1.234 24 Y HN 0.393 nan 8.280 nan 0.000 0.512 25 I N 3.833 124.481 120.570 0.129 0.000 2.291 25 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 25 I C -0.287 175.881 176.117 0.086 0.000 1.064 25 I CA -0.421 60.925 61.300 0.078 0.000 1.269 25 I CB 0.355 38.379 38.000 0.038 0.000 1.418 25 I HN 0.468 nan 8.210 nan 0.000 0.485 26 Q N 6.569 126.412 119.800 0.071 0.000 2.239 26 Q HA 0.031 4.371 4.340 -0.000 0.000 0.286 26 Q C -0.157 175.867 176.000 0.040 0.000 1.102 26 Q CA 0.004 55.838 55.803 0.051 0.000 0.936 26 Q CB 0.514 29.275 28.738 0.038 0.000 1.127 26 Q HN 0.491 nan 8.270 nan 0.000 0.380 27 Q N 1.130 120.953 119.800 0.037 0.000 2.492 27 Q HA 0.051 4.391 4.340 -0.000 0.000 0.238 27 Q C 0.275 176.288 176.000 0.022 0.000 1.045 27 Q CA 0.234 56.054 55.803 0.030 0.000 0.934 27 Q CB 0.580 29.335 28.738 0.028 0.000 1.276 27 Q HN 0.513 nan 8.270 nan 0.000 0.521 28 T N 0.848 115.414 114.554 0.020 0.000 2.900 28 T HA 0.104 4.454 4.350 -0.000 0.000 0.307 28 T C -0.100 174.608 174.700 0.013 0.000 1.065 28 T CA -0.124 61.986 62.100 0.016 0.000 1.105 28 T CB 0.402 69.281 68.868 0.018 0.000 0.979 28 T HN 0.212 nan 8.240 nan 0.000 0.544 29 K N 2.836 123.241 120.400 0.009 0.000 2.106 29 K HA 0.528 4.848 4.320 -0.000 0.000 0.246 29 K C -2.431 174.173 176.600 0.006 0.000 0.987 29 K CA -2.084 54.206 56.287 0.005 0.000 0.904 29 K CB 0.627 33.126 32.500 -0.002 0.000 1.071 29 K HN 0.300 nan 8.250 nan 0.000 0.453 30 P HA -0.069 nan 4.420 nan 0.000 0.262 30 P C 0.439 177.742 177.300 0.005 0.000 1.182 30 P CA 0.009 63.112 63.100 0.006 0.000 0.761 30 P CB 0.362 32.063 31.700 0.001 0.000 0.795 31 L N 3.004 124.235 121.223 0.013 0.000 2.079 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 31 L C 2.349 179.224 176.870 0.007 0.000 1.081 31 L CA 2.691 57.543 54.840 0.019 0.000 0.752 31 L CB -2.427 39.653 42.059 0.036 0.000 0.896 31 L HN 0.447 nan 8.230 nan 0.000 0.433 32 T N -2.823 111.732 114.554 0.002 0.000 2.881 32 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 32 T C 1.864 176.544 174.700 -0.033 0.000 1.068 32 T CA 0.916 63.009 62.100 -0.013 0.000 1.131 32 T CB -0.243 68.620 68.868 -0.008 0.000 0.871 32 T HN 0.146 nan 8.240 nan 0.000 0.479 33 L N 0.680 121.888 121.223 -0.026 0.000 2.253 33 L HA 0.493 4.833 4.340 -0.000 0.000 0.205 33 L C 0.609 177.453 176.870 -0.043 0.000 1.078 33 L CA 0.842 55.661 54.840 -0.034 0.000 0.805 33 L CB 0.043 42.089 42.059 -0.022 0.000 0.963 33 L HN 0.478 nan 8.230 nan 0.000 0.459 34 E N -0.156 120.024 120.200 -0.033 0.000 2.274 34 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 34 E C -1.029 175.559 176.600 -0.019 0.000 0.891 34 E CA -0.695 55.682 56.400 -0.038 0.000 0.784 34 E CB 0.904 30.587 29.700 -0.029 0.000 1.225 34 E HN -0.180 nan 8.360 nan 0.000 0.412 35 R N 2.825 123.314 120.500 -0.019 0.000 2.246 35 R HA 0.380 4.720 4.340 -0.000 0.000 0.332 35 R C -1.078 175.240 176.300 0.029 0.000 0.974 35 R CA -0.414 55.716 56.100 0.051 0.000 0.837 35 R CB 1.316 31.714 30.300 0.164 0.000 1.145 35 R HN 0.546 nan 8.270 nan 0.000 0.467 36 T N 4.452 119.014 114.554 0.013 0.000 2.845 36 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 36 T C 0.240 174.935 174.700 -0.008 0.000 0.980 36 T CA -0.277 61.811 62.100 -0.021 0.000 1.071 36 T CB 0.954 69.813 68.868 -0.015 0.000 0.941 36 T HN 0.227 nan 8.240 nan 0.000 0.487 37 I N 3.296 123.848 120.570 -0.030 0.000 2.582 37 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 37 I C -0.382 175.741 176.117 0.009 0.000 1.066 37 I CA -0.868 60.441 61.300 0.016 0.000 1.053 37 I CB 2.274 40.306 38.000 0.053 0.000 1.241 37 I HN 0.552 nan 8.210 nan 0.000 0.421 38 N N 6.873 125.537 118.700 -0.060 0.000 2.422 38 N HA 0.506 5.246 4.740 -0.000 0.000 0.266 38 N C -0.909 174.372 175.510 -0.382 0.000 1.007 38 N CA -0.365 52.545 53.050 -0.233 0.000 0.941 38 N CB 2.170 40.525 38.487 -0.220 0.000 1.115 38 N HN 0.397 nan 8.380 nan 0.000 0.492 39 L N 3.032 123.972 121.223 -0.471 0.000 2.341 39 L HA 0.493 4.832 4.340 -0.000 0.000 0.278 39 L C -0.881 175.844 176.870 -0.240 0.000 1.005 39 L CA -0.849 53.810 54.840 -0.303 0.000 0.818 39 L CB 0.859 42.770 42.059 -0.247 0.000 1.259 39 L HN 0.385 nan 8.230 nan 0.000 0.418 40 Y N 1.830 122.338 120.300 0.346 0.000 2.549 40 Y HA 0.504 5.054 4.550 -0.000 0.000 0.339 40 Y C -2.213 173.791 175.900 0.172 0.000 1.053 40 Y CA -2.970 55.300 58.100 0.282 0.000 1.105 40 Y CB 0.858 39.416 38.460 0.163 0.000 1.258 40 Y HN 0.386 nan 8.280 nan 0.000 0.478 41 P HA 0.020 nan 4.420 nan 0.000 0.269 41 P C 0.907 178.248 177.300 0.068 0.000 1.209 41 P CA -0.032 62.987 63.100 -0.135 0.000 0.776 41 P CB 0.781 32.420 31.700 -0.101 0.000 0.876 42 L N 2.818 124.052 121.223 0.019 0.000 2.129 42 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 42 L C 2.095 179.108 176.870 0.238 0.000 1.087 42 L CA 2.533 57.490 54.840 0.194 0.000 0.757 42 L CB -0.832 41.222 42.059 -0.008 0.000 0.896 42 L HN 0.489 nan 8.230 nan 0.000 0.434 43 T N -2.750 111.843 114.554 0.064 0.000 2.788 43 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 43 T C 1.615 176.292 174.700 -0.039 0.000 1.044 43 T CA 1.556 63.675 62.100 0.032 0.000 1.139 43 T CB -0.670 68.187 68.868 -0.019 0.000 0.867 43 T HN 0.379 nan 8.240 nan 0.000 0.454 44 N N 1.115 119.702 118.700 -0.189 0.000 2.503 44 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 44 N C -0.642 174.513 175.510 -0.593 0.000 1.048 44 N CA 0.756 53.520 53.050 -0.476 0.000 0.905 44 N CB -0.476 37.567 38.487 -0.740 0.000 0.951 44 N HN 0.635 nan 8.380 nan 0.000 0.446 45 Y N -0.737 119.584 120.300 0.035 0.000 2.341 45 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 45 Y C 0.555 176.326 175.900 -0.214 0.000 0.965 45 Y CA -1.387 56.665 58.100 -0.079 0.000 1.108 45 Y CB 1.277 39.837 38.460 0.166 0.000 1.180 45 Y HN -0.210 nan 8.280 nan 0.000 0.458 46 T N -0.001 114.325 114.554 -0.381 0.000 2.855 46 T HA 0.778 5.128 4.350 -0.000 0.000 0.281 46 T C -1.063 173.312 174.700 -0.540 0.000 1.007 46 T CA -0.714 61.233 62.100 -0.255 0.000 1.009 46 T CB 0.653 69.443 68.868 -0.130 0.000 0.983 46 T HN 0.333 nan 8.240 nan 0.000 0.455 47 F N 1.175 121.198 119.950 0.122 0.000 2.577 47 F HA 0.615 5.142 4.527 -0.000 0.000 0.344 47 F C 0.766 176.618 175.800 0.087 0.000 1.145 47 F CA -0.901 57.181 58.000 0.137 0.000 0.996 47 F CB 1.789 40.873 39.000 0.140 0.000 1.248 47 F HN 1.024 nan 8.300 nan 0.000 0.447 48 G N 0.616 109.529 108.800 0.190 0.000 2.531 48 G HA2 0.514 4.474 3.960 -0.000 0.000 0.313 48 G HA3 0.514 4.474 3.960 -0.000 0.000 0.313 48 G C -0.547 174.434 174.900 0.135 0.000 1.238 48 G CA -0.477 44.700 45.100 0.129 0.000 0.994 48 G HN 0.489 nan 8.290 nan 0.000 0.493 49 T N -1.225 113.386 114.554 0.095 0.000 2.884 49 T HA 0.629 4.979 4.350 -0.000 0.000 0.277 49 T C -0.391 174.354 174.700 0.075 0.000 0.976 49 T CA -0.481 61.670 62.100 0.086 0.000 0.956 49 T CB 0.843 69.750 68.868 0.065 0.000 1.113 49 T HN 0.843 nan 8.240 nan 0.000 0.554 50 K N 0.897 121.339 120.400 0.069 0.000 2.587 50 K HA 0.258 4.577 4.320 -0.000 0.000 0.276 50 K C -1.022 175.612 176.600 0.057 0.000 0.956 50 K CA -0.943 55.381 56.287 0.061 0.000 0.857 50 K CB 0.931 33.472 32.500 0.068 0.000 1.431 50 K HN 0.812 nan 8.250 nan 0.000 0.420 51 E N 2.471 122.703 120.200 0.055 0.000 2.829 51 E HA -0.032 4.318 4.350 -0.000 0.000 0.264 51 E C -1.940 174.696 176.600 0.059 0.000 0.922 51 E CA -0.887 55.549 56.400 0.060 0.000 0.960 51 E CB -0.540 29.199 29.700 0.065 0.000 0.918 51 E HN 0.348 nan 8.360 nan 0.000 0.497 52 P HA -0.004 nan 4.420 nan 0.000 0.272 52 P C -0.754 176.544 177.300 -0.003 0.000 1.223 52 P CA -0.382 62.699 63.100 -0.032 0.000 0.784 52 P CB 0.588 32.180 31.700 -0.179 0.000 0.923 53 L N 3.749 124.970 121.223 -0.003 0.000 2.408 53 L HA 0.363 4.703 4.340 -0.000 0.000 0.257 53 L C -0.994 175.935 176.870 0.099 0.000 1.053 53 L CA -1.205 53.692 54.840 0.094 0.000 0.922 53 L CB -0.695 41.429 42.059 0.109 0.000 1.261 53 L HN 0.151 nan 8.230 nan 0.000 0.458 54 Y N 1.887 122.241 120.300 0.090 0.000 2.610 54 Y HA 0.112 4.661 4.550 -0.000 0.000 0.332 54 Y C 1.197 177.135 175.900 0.065 0.000 1.201 54 Y CA 0.112 58.243 58.100 0.051 0.000 1.465 54 Y CB 0.417 38.883 38.460 0.009 0.000 1.283 54 Y HN 0.511 nan 8.280 nan 0.000 0.563 55 E N 2.000 122.313 120.200 0.188 0.000 2.425 55 E HA -0.093 4.257 4.350 -0.000 0.000 0.258 55 E C 0.917 177.572 176.600 0.092 0.000 1.151 55 E CA -0.149 56.327 56.400 0.127 0.000 0.958 55 E CB 0.659 30.410 29.700 0.086 0.000 0.968 55 E HN 0.601 nan 8.360 nan 0.000 0.451 56 K N 0.942 121.377 120.400 0.058 0.000 2.025 56 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 56 K C 0.408 177.018 176.600 0.018 0.000 1.049 56 K CA 1.226 57.535 56.287 0.037 0.000 0.933 56 K CB 0.240 32.756 32.500 0.026 0.000 0.714 56 K HN 0.381 nan 8.250 nan 0.000 0.438 57 D N -1.262 119.139 120.400 0.002 0.000 2.478 57 D HA 0.047 4.687 4.640 -0.000 0.000 0.274 57 D C 0.471 176.759 176.300 -0.019 0.000 1.234 57 D CA 0.074 54.063 54.000 -0.018 0.000 1.069 57 D CB 1.610 42.382 40.800 -0.047 0.000 1.113 57 D HN 0.134 nan 8.370 nan 0.000 0.571 58 S N -1.359 114.319 115.700 -0.036 0.000 4.163 58 S HA 0.126 4.595 4.470 -0.000 0.000 0.164 58 S C 0.279 174.842 174.600 -0.063 0.000 0.896 58 S CA -0.136 58.040 58.200 -0.040 0.000 1.125 58 S CB -0.403 62.780 63.200 -0.028 0.000 1.698 58 S HN 0.365 nan 8.310 nan 0.000 0.817 59 S N 1.422 117.095 115.700 -0.046 0.000 2.606 59 S HA 0.251 4.721 4.470 -0.000 0.000 0.257 59 S C 1.537 176.113 174.600 -0.039 0.000 1.327 59 S CA 0.056 58.231 58.200 -0.042 0.000 0.984 59 S CB 1.023 64.212 63.200 -0.018 0.000 0.941 59 S HN 0.428 nan 8.310 nan 0.000 0.576 60 V N 1.199 121.106 119.914 -0.011 0.000 2.270 60 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 60 V C 2.569 178.765 176.094 0.171 0.000 1.043 60 V CA 2.115 64.442 62.300 0.046 0.000 1.014 60 V CB -1.504 30.371 31.823 0.086 0.000 0.645 60 V HN 0.970 nan 8.190 nan 0.000 0.447 61 A N 0.005 122.921 122.820 0.161 0.000 2.019 61 A HA -0.014 4.305 4.320 -0.000 0.000 0.219 61 A C 2.391 180.057 177.584 0.138 0.000 1.164 61 A CA 1.809 53.963 52.037 0.195 0.000 0.644 61 A CB -0.691 18.362 19.000 0.087 0.000 0.805 61 A HN 0.580 nan 8.150 nan 0.000 0.449 62 A N 1.168 124.023 122.820 0.058 0.000 1.883 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 62 A C 2.234 179.819 177.584 0.002 0.000 1.186 62 A CA 1.903 53.950 52.037 0.018 0.000 0.624 62 A CB -0.517 18.477 19.000 -0.010 0.000 0.822 62 A HN 0.736 nan 8.150 nan 0.000 0.444 63 R N -2.220 118.247 120.500 -0.054 0.000 2.148 63 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 63 R C 1.677 177.900 176.300 -0.128 0.000 1.088 63 R CA 1.439 57.463 56.100 -0.127 0.000 0.985 63 R CB -0.653 29.509 30.300 -0.230 0.000 0.880 63 R HN 0.341 nan 8.270 nan 0.000 0.451 64 F N 1.858 121.814 119.950 0.011 0.000 2.146 64 F HA -0.121 4.406 4.527 0.000 0.000 0.298 64 F C 2.768 178.527 175.800 -0.070 0.000 1.096 64 F CA 1.653 59.659 58.000 0.011 0.000 1.275 64 F CB -0.679 38.330 39.000 0.015 0.000 1.008 64 F HN 0.112 nan 8.300 nan 0.000 0.480 65 Q N 1.247 121.112 119.800 0.108 0.000 2.030 65 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 65 Q C 2.317 178.309 176.000 -0.013 0.000 0.986 65 Q CA 2.208 58.013 55.803 0.003 0.000 0.843 65 Q CB -0.487 28.256 28.738 0.008 0.000 0.904 65 Q HN 0.371 nan 8.270 nan 0.000 0.420 66 R N -0.673 119.832 120.500 0.009 0.000 2.103 66 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 66 R C 2.357 178.682 176.300 0.042 0.000 1.142 66 R CA 1.917 58.027 56.100 0.016 0.000 0.960 66 R CB -0.414 29.891 30.300 0.009 0.000 0.858 66 R HN 0.493 nan 8.270 nan 0.000 0.439 67 M N 0.307 119.944 119.600 0.062 0.000 2.065 67 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 67 M C 2.325 178.711 176.300 0.142 0.000 1.071 67 M CA 1.926 57.325 55.300 0.164 0.000 1.109 67 M CB -0.166 32.601 32.600 0.278 0.000 1.313 67 M HN 0.195 nan 8.290 nan 0.000 0.408 68 R N 0.066 120.462 120.500 -0.173 0.000 2.133 68 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 68 R C 1.984 178.276 176.300 -0.013 0.000 1.137 68 R CA 2.387 58.249 56.100 -0.397 0.000 0.947 68 R CB -0.856 29.114 30.300 -0.550 0.000 0.865 68 R HN 0.591 nan 8.270 nan 0.000 0.437 69 E N 0.578 120.777 120.200 -0.002 0.000 2.021 69 E HA -0.245 4.104 4.350 -0.000 0.000 0.200 69 E C 2.082 178.747 176.600 0.109 0.000 1.015 69 E CA 1.696 58.124 56.400 0.047 0.000 0.824 69 E CB -0.177 29.540 29.700 0.027 0.000 0.762 69 E HN 0.458 nan 8.360 nan 0.000 0.454 70 E N 0.250 120.523 120.200 0.122 0.000 2.058 70 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 70 E C 1.955 178.664 176.600 0.182 0.000 0.997 70 E CA 1.006 57.484 56.400 0.130 0.000 0.801 70 E CB -0.336 29.435 29.700 0.119 0.000 0.746 70 E HN 0.208 nan 8.360 nan 0.000 0.450 71 F N 2.172 122.206 119.950 0.140 0.000 2.225 71 F HA -0.257 4.270 4.527 -0.000 0.000 0.302 71 F C 1.505 177.388 175.800 0.138 0.000 1.068 71 F CA 1.542 59.652 58.000 0.184 0.000 1.327 71 F CB 0.143 39.353 39.000 0.351 0.000 1.043 71 F HN -0.060 nan 8.300 nan 0.000 0.506 72 D N -0.236 120.331 120.400 0.279 0.000 2.213 72 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 72 D C 2.106 178.437 176.300 0.053 0.000 0.961 72 D CA 0.813 54.918 54.000 0.175 0.000 0.853 72 D CB -0.229 40.679 40.800 0.180 0.000 0.967 72 D HN 0.371 nan 8.370 nan 0.000 0.496 73 K N 0.483 120.908 120.400 0.042 0.000 2.078 73 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 73 K C 2.079 178.668 176.600 -0.020 0.000 1.043 73 K CA 0.300 56.596 56.287 0.014 0.000 0.960 73 K CB 0.321 32.835 32.500 0.025 0.000 0.761 73 K HN 0.093 nan 8.250 nan 0.000 0.448 74 I N -1.018 119.536 120.570 -0.027 0.000 2.499 74 I HA 0.154 4.324 4.170 -0.000 0.000 0.243 74 I C 0.778 176.811 176.117 -0.141 0.000 1.085 74 I CA 1.347 62.617 61.300 -0.050 0.000 1.422 74 I CB 0.584 38.578 38.000 -0.011 0.000 1.165 74 I HN 0.410 nan 8.210 nan 0.000 0.440 75 G N 1.276 109.930 108.800 -0.244 0.000 2.306 75 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.262 75 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.262 75 G C -0.389 174.302 174.900 -0.347 0.000 1.263 75 G CA -0.117 44.627 45.100 -0.594 0.000 1.088 75 G HN 0.443 nan 8.290 nan 0.000 0.489 76 M N 0.878 120.331 119.600 -0.244 0.000 2.226 76 M HA 0.173 4.653 4.480 -0.000 0.000 0.352 76 M C 0.925 177.331 176.300 0.177 0.000 1.226 76 M CA 0.274 55.692 55.300 0.196 0.000 0.943 76 M CB 0.243 32.975 32.600 0.221 0.000 1.805 76 M HN 0.666 nan 8.290 nan 0.000 0.465 77 R N 4.650 125.294 120.500 0.240 0.000 2.389 77 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 77 R C -0.944 175.430 176.300 0.124 0.000 1.075 77 R CA -0.060 56.137 56.100 0.162 0.000 1.005 77 R CB 0.650 31.049 30.300 0.164 0.000 0.987 77 R HN 0.720 nan 8.270 nan 0.000 0.452 78 R N 3.262 123.805 120.500 0.072 0.000 2.275 78 R HA 0.246 4.585 4.340 -0.000 0.000 0.326 78 R C -0.929 175.359 176.300 -0.020 0.000 0.973 78 R CA -0.519 55.595 56.100 0.023 0.000 0.854 78 R CB 2.022 32.342 30.300 0.034 0.000 1.156 78 R HN 0.612 nan 8.270 nan 0.000 0.487 79 T N 2.228 116.741 114.554 -0.068 0.000 2.823 79 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 79 T C -0.121 174.526 174.700 -0.088 0.000 0.998 79 T CA -0.760 61.302 62.100 -0.063 0.000 0.994 79 T CB 1.797 70.631 68.868 -0.056 0.000 0.960 79 T HN 0.366 nan 8.240 nan 0.000 0.448 80 V N 0.122 120.016 119.914 -0.034 0.000 2.656 80 V HA 0.773 4.892 4.120 -0.000 0.000 0.307 80 V C -0.899 175.203 176.094 0.013 0.000 1.051 80 V CA -0.963 61.359 62.300 0.036 0.000 0.893 80 V CB 2.007 33.921 31.823 0.152 0.000 0.999 80 V HN 0.896 nan 8.190 nan 0.000 0.426 81 E N 2.736 122.953 120.200 0.029 0.000 2.266 81 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 81 E C -0.443 176.172 176.600 0.023 0.000 0.879 81 E CA -0.774 55.613 56.400 -0.021 0.000 0.762 81 E CB 2.736 32.394 29.700 -0.069 0.000 1.199 81 E HN 1.059 nan 8.360 nan 0.000 0.422 82 G N 0.596 109.365 108.800 -0.050 0.000 2.372 82 G HA2 0.443 4.403 3.960 -0.000 0.000 0.323 82 G HA3 0.443 4.403 3.960 -0.000 0.000 0.323 82 G C -0.621 174.233 174.900 -0.077 0.000 1.152 82 G CA -0.470 44.601 45.100 -0.049 0.000 0.906 82 G HN 0.241 nan 8.290 nan 0.000 0.460 83 V N 3.927 123.816 119.914 -0.042 0.000 2.259 83 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 83 V C -0.307 175.736 176.094 -0.084 0.000 1.051 83 V CA -0.521 61.739 62.300 -0.067 0.000 0.830 83 V CB 0.343 32.144 31.823 -0.036 0.000 1.080 83 V HN 0.514 nan 8.190 nan 0.000 0.467 84 L N 6.231 127.385 121.223 -0.115 0.000 2.281 84 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 84 L C -0.087 176.697 176.870 -0.142 0.000 1.074 84 L CA 0.283 55.049 54.840 -0.123 0.000 0.817 84 L CB 0.484 42.442 42.059 -0.168 0.000 1.168 84 L HN 0.297 nan 8.230 nan 0.000 0.434 85 I N 4.562 125.048 120.570 -0.139 0.000 2.404 85 I HA 0.600 4.770 4.170 -0.000 0.000 0.293 85 I C 0.357 176.403 176.117 -0.118 0.000 0.992 85 I CA -0.657 60.547 61.300 -0.159 0.000 1.149 85 I CB 1.526 39.372 38.000 -0.256 0.000 1.315 85 I HN 0.418 nan 8.210 nan 0.000 0.446 86 V N 3.318 123.194 119.914 -0.062 0.000 3.184 86 V HA 0.830 4.950 4.120 -0.000 0.000 0.308 86 V C -0.912 175.262 176.094 0.132 0.000 1.243 86 V CA -0.600 61.728 62.300 0.048 0.000 1.058 86 V CB 2.078 33.930 31.823 0.047 0.000 1.183 86 V HN 1.006 nan 8.190 nan 0.000 0.471 87 H N -1.652 117.474 119.070 0.094 0.000 3.037 87 H HA 0.861 5.417 4.556 -0.000 0.000 0.355 87 H C -1.258 174.089 175.328 0.032 0.000 1.263 87 H CA -0.507 55.650 56.048 0.182 0.000 1.129 87 H CB 2.062 32.006 29.762 0.303 0.000 1.861 87 H HN 0.896 nan 8.280 nan 0.000 0.546 88 E N 0.991 121.209 120.200 0.031 0.000 2.304 88 E HA 0.223 4.573 4.350 -0.000 0.000 0.277 88 E C -0.948 175.599 176.600 -0.089 0.000 0.898 88 E CA -0.852 55.327 56.400 -0.368 0.000 0.764 88 E CB 0.708 29.947 29.700 -0.768 0.000 1.216 88 E HN 0.877 nan 8.360 nan 0.000 0.419 89 H N 3.105 122.277 119.070 0.171 0.000 2.839 89 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 89 H C -0.513 174.842 175.328 0.045 0.000 1.224 89 H CA 1.062 57.178 56.048 0.114 0.000 1.144 89 H CB -1.520 28.308 29.762 0.109 0.000 1.372 89 H HN 0.789 nan 8.280 nan 0.000 0.408 90 R N -1.425 119.109 120.500 0.057 0.000 3.267 90 R HA -0.122 4.218 4.340 -0.000 0.000 0.254 90 R C -0.517 175.511 176.300 -0.453 0.000 0.993 90 R CA 0.791 56.501 56.100 -0.651 0.000 0.670 90 R CB -1.036 28.910 30.300 -0.590 0.000 1.125 90 R HN 0.309 nan 8.270 nan 0.000 0.434 91 L N 0.077 121.349 121.223 0.080 0.000 2.737 91 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 91 L C -2.685 174.381 176.870 0.325 0.000 0.949 91 L CA -1.744 53.226 54.840 0.216 0.000 0.952 91 L CB 2.295 44.479 42.059 0.208 0.000 1.337 91 L HN -0.132 nan 8.230 nan 0.000 0.430 92 P HA 0.249 nan 4.420 nan 0.000 0.266 92 P C -1.343 175.885 177.300 -0.119 0.000 1.195 92 P CA 0.374 63.490 63.100 0.027 0.000 0.768 92 P CB 0.407 31.951 31.700 -0.259 0.000 0.838 93 H N -0.079 118.931 119.070 -0.100 0.000 2.600 93 H HA 0.442 4.998 4.556 -0.000 0.000 0.357 93 H C -0.714 174.514 175.328 -0.167 0.000 1.106 93 H CA -0.774 55.193 56.048 -0.136 0.000 1.193 93 H CB 1.192 30.887 29.762 -0.112 0.000 1.594 93 H HN 0.013 nan 8.280 nan 0.000 0.526 94 V N 4.551 124.398 119.914 -0.112 0.000 2.394 94 V HA 0.157 4.277 4.120 -0.000 0.000 0.282 94 V C 0.176 176.187 176.094 -0.138 0.000 1.031 94 V CA -0.784 61.431 62.300 -0.141 0.000 0.881 94 V CB 1.029 32.746 31.823 -0.176 0.000 0.982 94 V HN 0.584 nan 8.190 nan 0.000 0.451 95 L N 6.579 127.716 121.223 -0.142 0.000 2.530 95 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 95 L C -0.416 176.374 176.870 -0.133 0.000 1.141 95 L CA 0.287 55.035 54.840 -0.154 0.000 0.905 95 L CB -0.208 41.734 42.059 -0.195 0.000 1.202 95 L HN 0.428 nan 8.230 nan 0.000 0.473 96 L N 5.201 126.373 121.223 -0.086 0.000 2.305 96 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 96 L C 0.191 177.096 176.870 0.058 0.000 1.013 96 L CA -0.701 54.134 54.840 -0.008 0.000 0.819 96 L CB 1.713 43.801 42.059 0.049 0.000 1.227 96 L HN 0.470 nan 8.230 nan 0.000 0.417 97 L N 3.111 124.334 121.223 -0.001 0.000 2.499 97 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 97 L C 0.216 177.134 176.870 0.080 0.000 1.234 97 L CA 0.493 55.345 54.840 0.020 0.000 0.839 97 L CB 0.269 42.276 42.059 -0.086 0.000 1.104 97 L HN 0.700 nan 8.230 nan 0.000 0.500 98 Q N 2.758 122.606 119.800 0.079 0.000 2.309 98 Q HA 0.384 4.724 4.340 -0.000 0.000 0.254 98 Q C -1.677 174.248 176.000 -0.126 0.000 0.938 98 Q CA -0.494 55.186 55.803 -0.206 0.000 0.789 98 Q CB 1.600 30.081 28.738 -0.429 0.000 1.313 98 Q HN 0.577 nan 8.270 nan 0.000 0.438 99 L N 3.454 124.607 121.223 -0.116 0.000 2.350 99 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 99 L C 1.254 178.016 176.870 -0.181 0.000 1.099 99 L CA 0.861 55.567 54.840 -0.223 0.000 0.808 99 L CB 0.861 42.813 42.059 -0.179 0.000 1.149 99 L HN 1.067 nan 8.230 nan 0.000 0.442 100 G N 2.220 110.908 108.800 -0.187 0.000 2.634 100 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.309 100 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.309 100 G C 0.708 175.524 174.900 -0.141 0.000 1.265 100 G CA 0.761 45.778 45.100 -0.138 0.000 0.998 100 G HN 0.796 nan 8.290 nan 0.000 0.551 101 T N -4.217 110.268 114.554 -0.115 0.000 2.969 101 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 101 T C 1.465 176.098 174.700 -0.112 0.000 1.021 101 T CA 1.789 63.832 62.100 -0.096 0.000 1.003 101 T CB 0.268 69.107 68.868 -0.048 0.000 1.040 101 T HN 1.846 nan 8.240 nan 0.000 0.492 102 T N -1.007 113.473 114.554 -0.123 0.000 3.488 102 T HA 0.421 4.771 4.350 -0.000 0.000 0.312 102 T C -0.737 173.950 174.700 -0.022 0.000 0.931 102 T CA -0.606 61.460 62.100 -0.056 0.000 0.982 102 T CB -0.606 68.269 68.868 0.011 0.000 1.198 102 T HN 0.241 nan 8.240 nan 0.000 0.545 103 F N 2.108 121.841 119.950 -0.361 0.000 2.467 103 F HA 0.774 5.300 4.527 -0.000 0.000 0.336 103 F C -1.781 173.748 175.800 -0.452 0.000 1.123 103 F CA -2.154 55.697 58.000 -0.249 0.000 0.964 103 F CB 1.058 39.968 39.000 -0.150 0.000 1.136 103 F HN 0.070 nan 8.300 nan 0.000 0.447 104 F N 4.734 124.199 119.950 -0.809 0.000 2.546 104 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 104 F C -0.616 174.690 175.800 -0.824 0.000 1.076 104 F CA -0.836 56.829 58.000 -0.559 0.000 0.928 104 F CB 2.209 41.093 39.000 -0.192 0.000 1.189 104 F HN 0.404 nan 8.300 nan 0.000 0.465 105 K N 1.644 121.882 120.400 -0.270 0.000 2.509 105 K HA 0.728 5.047 4.320 -0.000 0.000 0.266 105 K C -1.832 174.700 176.600 -0.114 0.000 0.987 105 K CA -0.972 55.188 56.287 -0.211 0.000 0.868 105 K CB 2.224 34.663 32.500 -0.103 0.000 1.421 105 K HN 0.561 nan 8.250 nan 0.000 0.444 106 L N 2.219 123.371 121.223 -0.119 0.000 2.350 106 L HA 0.367 4.706 4.340 -0.000 0.000 0.275 106 L C -2.011 174.777 176.870 -0.136 0.000 1.099 106 L CA -2.254 52.513 54.840 -0.123 0.000 0.808 106 L CB 1.067 43.055 42.059 -0.118 0.000 1.149 106 L HN 0.524 nan 8.230 nan 0.000 0.442 107 P HA 0.124 nan 4.420 nan 0.000 0.261 107 P C -0.088 177.103 177.300 -0.182 0.000 1.183 107 P CA 0.397 63.376 63.100 -0.201 0.000 0.761 107 P CB 0.733 32.290 31.700 -0.238 0.000 0.785 108 G N 1.058 109.761 108.800 -0.163 0.000 2.327 108 G HA2 0.540 4.499 3.960 -0.000 0.000 0.291 108 G HA3 0.540 4.499 3.960 -0.000 0.000 0.291 108 G C -0.890 173.953 174.900 -0.095 0.000 1.290 108 G CA 0.120 45.142 45.100 -0.130 0.000 0.857 108 G HN 0.770 nan 8.290 nan 0.000 0.520 109 G N -1.402 107.357 108.800 -0.069 0.000 2.392 109 G HA2 0.513 4.473 3.960 -0.000 0.000 0.260 109 G HA3 0.513 4.473 3.960 -0.000 0.000 0.260 109 G C -1.517 173.363 174.900 -0.033 0.000 1.226 109 G CA -0.302 44.771 45.100 -0.045 0.000 0.913 109 G HN 0.732 nan 8.290 nan 0.000 0.483 110 E N 0.450 120.639 120.200 -0.019 0.000 2.259 110 E HA 0.471 4.821 4.350 -0.000 0.000 0.281 110 E C -0.115 176.480 176.600 -0.008 0.000 1.027 110 E CA -0.337 56.059 56.400 -0.007 0.000 0.838 110 E CB 1.779 31.483 29.700 0.007 0.000 1.066 110 E HN 0.294 nan 8.360 nan 0.000 0.401 111 L N 2.880 124.101 121.223 -0.004 0.000 2.395 111 L HA 0.179 4.518 4.340 -0.000 0.000 0.269 111 L C 0.421 177.295 176.870 0.007 0.000 1.133 111 L CA -0.671 54.167 54.840 -0.003 0.000 0.812 111 L CB 0.322 42.382 42.059 0.001 0.000 1.125 111 L HN 0.433 nan 8.230 nan 0.000 0.452 112 N N 2.548 121.251 118.700 0.004 0.000 2.514 112 N HA 0.223 4.962 4.740 -0.000 0.000 0.277 112 N C -2.357 173.159 175.510 0.011 0.000 1.126 112 N CA -1.426 51.629 53.050 0.009 0.000 0.978 112 N CB 0.582 39.072 38.487 0.006 0.000 1.106 112 N HN 0.264 nan 8.380 nan 0.000 0.461 113 P HA -0.018 nan 4.420 nan 0.000 0.259 113 P C 0.915 178.223 177.300 0.013 0.000 1.163 113 P CA 0.943 64.051 63.100 0.013 0.000 0.760 113 P CB 0.239 31.945 31.700 0.009 0.000 0.762 114 G N 1.976 110.786 108.800 0.016 0.000 2.253 114 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 114 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 114 G C 0.300 175.209 174.900 0.015 0.000 0.998 114 G CA 0.036 45.146 45.100 0.016 0.000 0.621 114 G HN 0.616 nan 8.290 nan 0.000 0.524 115 E N 1.292 121.499 120.200 0.012 0.000 2.452 115 E HA 0.321 4.671 4.350 -0.000 0.000 0.261 115 E C 0.194 176.797 176.600 0.006 0.000 0.987 115 E CA 0.095 56.498 56.400 0.005 0.000 0.926 115 E CB 0.240 29.939 29.700 -0.001 0.000 0.934 115 E HN 0.320 nan 8.360 nan 0.000 0.452 116 D N 3.928 124.327 120.400 -0.002 0.000 2.401 116 D HA -0.053 4.587 4.640 -0.000 0.000 0.254 116 D C 0.691 176.974 176.300 -0.027 0.000 1.192 116 D CA 0.448 54.445 54.000 -0.005 0.000 0.885 116 D CB 0.695 41.489 40.800 -0.011 0.000 1.147 116 D HN 0.476 nan 8.370 nan 0.000 0.478 117 E N 1.906 122.101 120.200 -0.008 0.000 2.119 117 E HA -0.308 4.042 4.350 -0.000 0.000 0.221 117 E C 1.913 178.411 176.600 -0.169 0.000 1.062 117 E CA 1.906 58.292 56.400 -0.023 0.000 0.894 117 E CB -0.134 29.621 29.700 0.092 0.000 0.785 117 E HN 0.432 nan 8.360 nan 0.000 0.472 118 V N 1.529 121.292 119.914 -0.251 0.000 2.261 118 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 118 V C 2.238 178.204 176.094 -0.212 0.000 1.047 118 V CA 1.912 63.992 62.300 -0.366 0.000 1.015 118 V CB -0.539 31.104 31.823 -0.301 0.000 0.642 118 V HN 0.247 nan 8.190 nan 0.000 0.446 119 E N 0.542 120.672 120.200 -0.117 0.000 2.147 119 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 119 E C 2.283 178.839 176.600 -0.073 0.000 1.005 119 E CA 1.664 58.025 56.400 -0.066 0.000 0.810 119 E CB -0.681 28.998 29.700 -0.034 0.000 0.736 119 E HN 0.659 nan 8.360 nan 0.000 0.460 120 G N 0.912 109.659 108.800 -0.087 0.000 2.403 120 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 120 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 120 G C 1.613 176.443 174.900 -0.116 0.000 1.154 120 G CA 0.415 45.468 45.100 -0.077 0.000 0.784 120 G HN 0.189 nan 8.290 nan 0.000 0.538 121 L N 0.677 121.794 121.223 -0.175 0.000 2.027 121 L HA 0.101 4.440 4.340 -0.000 0.000 0.206 121 L C 2.748 179.434 176.870 -0.305 0.000 1.074 121 L CA 1.789 56.490 54.840 -0.232 0.000 0.745 121 L CB -0.522 41.361 42.059 -0.293 0.000 0.898 121 L HN 0.115 nan 8.230 nan 0.000 0.433 122 K N -0.837 119.411 120.400 -0.254 0.000 2.020 122 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 122 K C 2.288 178.823 176.600 -0.109 0.000 1.050 122 K CA 1.860 58.024 56.287 -0.205 0.000 0.929 122 K CB -0.384 32.134 32.500 0.029 0.000 0.714 122 K HN 0.277 nan 8.250 nan 0.000 0.443 123 R N 1.350 121.817 120.500 -0.055 0.000 2.091 123 R HA -0.158 4.181 4.340 -0.000 0.000 0.238 123 R C 2.215 178.487 176.300 -0.046 0.000 1.136 123 R CA 1.388 57.480 56.100 -0.014 0.000 0.959 123 R CB -0.288 30.003 30.300 -0.016 0.000 0.856 123 R HN 0.173 nan 8.270 nan 0.000 0.437 124 L N 0.113 121.267 121.223 -0.114 0.000 2.044 124 L HA -0.162 4.177 4.340 -0.000 0.000 0.205 124 L C 2.757 179.515 176.870 -0.186 0.000 1.075 124 L CA 0.879 55.642 54.840 -0.128 0.000 0.747 124 L CB -0.323 41.653 42.059 -0.138 0.000 0.903 124 L HN 0.206 nan 8.230 nan 0.000 0.435 125 M N -0.602 118.777 119.600 -0.368 0.000 2.065 125 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 125 M C 2.421 178.626 176.300 -0.158 0.000 1.069 125 M CA 2.070 57.018 55.300 -0.587 0.000 1.110 125 M CB -1.528 30.122 32.600 -1.583 0.000 1.328 125 M HN 0.252 nan 8.290 nan 0.000 0.405 126 T N 0.087 114.704 114.554 0.105 0.000 2.665 126 T HA -0.222 4.127 4.350 -0.000 0.000 0.268 126 T C 1.723 176.535 174.700 0.188 0.000 1.035 126 T CA 1.877 64.214 62.100 0.395 0.000 1.151 126 T CB -0.381 68.701 68.868 0.357 0.000 0.862 126 T HN 0.501 nan 8.240 nan 0.000 0.438 127 E N 0.126 120.372 120.200 0.077 0.000 2.130 127 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 127 E C 1.897 178.514 176.600 0.028 0.000 0.998 127 E CA 1.060 57.484 56.400 0.041 0.000 0.806 127 E CB -0.123 29.580 29.700 0.005 0.000 0.738 127 E HN 0.437 nan 8.360 nan 0.000 0.459 128 I N -0.516 120.052 120.570 -0.003 0.000 3.854 128 I HA 0.118 4.288 4.170 -0.000 0.000 0.312 128 I C 1.014 177.134 176.117 0.005 0.000 1.273 128 I CA 0.398 61.665 61.300 -0.054 0.000 1.298 128 I CB 0.716 38.624 38.000 -0.153 0.000 1.071 128 I HN 0.121 nan 8.210 nan 0.000 0.428 129 L N -0.448 120.855 121.223 0.134 0.000 3.515 129 L HA 0.384 4.724 4.340 -0.000 0.000 0.322 129 L C 0.983 178.095 176.870 0.402 0.000 1.225 129 L CA -0.213 54.790 54.840 0.272 0.000 1.104 129 L CB 0.218 42.459 42.059 0.303 0.000 1.506 129 L HN 0.136 nan 8.230 nan 0.000 0.624 130 G N 1.763 110.759 108.800 0.326 0.000 2.368 130 G HA2 0.075 4.035 3.960 -0.000 0.000 0.233 130 G HA3 0.075 4.035 3.960 -0.000 0.000 0.233 130 G C 0.218 175.200 174.900 0.137 0.000 1.267 130 G CA -0.129 45.126 45.100 0.258 0.000 0.873 130 G HN 0.406 nan 8.290 nan 0.000 0.539 131 R N 1.943 122.462 120.500 0.031 0.000 2.265 131 R HA 0.239 4.578 4.340 -0.000 0.000 0.314 131 R C 1.117 177.404 176.300 -0.021 0.000 1.053 131 R CA -0.527 55.552 56.100 -0.034 0.000 0.931 131 R CB 1.177 31.388 30.300 -0.149 0.000 1.024 131 R HN 0.668 nan 8.270 nan 0.000 0.457 132 Q N 1.104 120.900 119.800 -0.007 0.000 2.124 132 Q HA -0.244 4.096 4.340 -0.000 0.000 0.215 132 Q C -0.127 175.861 176.000 -0.019 0.000 1.015 132 Q CA 1.865 57.665 55.803 -0.004 0.000 0.890 132 Q CB -0.188 28.547 28.738 -0.004 0.000 0.966 132 Q HN 0.703 nan 8.270 nan 0.000 0.412 137 Q N -0.630 119.048 119.800 -0.203 0.000 2.631 137 Q HA 0.379 4.719 4.340 -0.000 0.000 0.210 137 Q C -0.833 174.948 176.000 -0.364 0.000 1.094 137 Q CA -0.108 55.493 55.803 -0.337 0.000 1.055 137 Q CB 1.060 29.481 28.738 -0.529 0.000 1.261 137 Q HN -0.062 nan 8.270 nan 0.000 0.615 138 D N -0.883 119.241 120.400 -0.460 0.000 2.934 138 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 138 D C -1.784 174.273 176.300 -0.405 0.000 1.204 138 D CA -0.476 53.316 54.000 -0.345 0.000 0.873 138 D CB 0.967 41.682 40.800 -0.141 0.000 1.645 138 D HN 0.497 nan 8.370 nan 0.000 0.502 139 W N 1.726 123.036 121.300 0.017 0.000 2.512 139 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 139 W C -0.198 176.327 176.519 0.011 0.000 1.088 139 W CA -0.959 56.403 57.345 0.028 0.000 1.236 139 W CB 1.134 30.604 29.460 0.017 0.000 1.307 139 W HN -0.027 nan 8.180 nan 0.000 0.567 140 V N 4.993 125.057 119.914 0.250 0.000 2.311 140 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 140 V C -0.200 175.970 176.094 0.126 0.000 1.022 140 V CA -0.695 61.694 62.300 0.147 0.000 0.830 140 V CB -0.023 31.869 31.823 0.115 0.000 1.012 140 V HN 0.416 nan 8.190 nan 0.000 0.452 141 I N 4.151 124.767 120.570 0.077 0.000 2.437 141 I HA 0.470 4.640 4.170 -0.000 0.000 0.279 141 I C -0.535 175.602 176.117 0.032 0.000 1.028 141 I CA -0.062 61.255 61.300 0.028 0.000 1.142 141 I CB 1.512 39.448 38.000 -0.107 0.000 1.266 141 I HN 0.524 nan 8.210 nan 0.000 0.461 142 D N 3.359 123.812 120.400 0.089 0.000 2.594 142 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 142 D C -1.081 175.318 176.300 0.165 0.000 1.393 142 D CA -0.151 53.912 54.000 0.105 0.000 0.797 142 D CB 0.774 41.624 40.800 0.084 0.000 1.110 142 D HN 0.418 nan 8.370 nan 0.000 0.495 143 D N 0.487 121.026 120.400 0.231 0.000 2.686 143 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 143 D C -1.091 175.412 176.300 0.338 0.000 1.260 143 D CA -0.527 53.638 54.000 0.274 0.000 0.910 143 D CB 1.395 42.368 40.800 0.289 0.000 1.323 143 D HN 0.036 nan 8.370 nan 0.000 0.561 144 C N 4.384 123.831 119.300 0.245 0.000 2.415 144 C HA 0.520 4.979 4.460 -0.000 0.000 0.369 144 C C 1.439 176.436 174.990 0.012 0.000 1.279 144 C CA -0.421 58.586 59.018 -0.018 0.000 1.886 144 C CB -1.222 26.475 27.740 -0.073 0.000 2.468 144 C HN 0.832 nan 8.230 nan 0.000 0.553 145 I N 3.878 124.430 120.570 -0.029 0.000 4.227 145 I HA 0.544 4.714 4.170 -0.000 0.000 0.334 145 I C 0.548 176.673 176.117 0.012 0.000 1.341 145 I CA 0.235 61.580 61.300 0.075 0.000 1.123 145 I CB 0.069 38.208 38.000 0.231 0.000 1.097 145 I HN 0.761 nan 8.210 nan 0.000 0.399 146 G N 0.993 109.750 108.800 -0.071 0.000 2.519 146 G HA2 0.344 4.304 3.960 -0.000 0.000 0.292 146 G HA3 0.344 4.304 3.960 -0.000 0.000 0.292 146 G C -2.286 172.526 174.900 -0.146 0.000 1.507 146 G CA -0.589 44.475 45.100 -0.060 0.000 0.806 146 G HN 0.050 nan 8.290 nan 0.000 0.523 147 N N -0.461 118.090 118.700 -0.249 0.000 2.295 147 N HA 0.594 5.334 4.740 -0.000 0.000 0.293 147 N C -1.746 173.308 175.510 -0.760 0.000 1.040 147 N CA -0.286 52.486 53.050 -0.463 0.000 0.840 147 N CB 2.104 40.280 38.487 -0.518 0.000 1.468 147 N HN 0.525 nan 8.380 nan 0.000 0.478 148 W N 1.479 122.389 121.300 -0.650 0.000 2.883 148 W HA 0.548 5.207 4.660 -0.001 0.000 0.335 148 W C -0.618 175.653 176.519 -0.413 0.000 1.083 148 W CA -0.555 56.558 57.345 -0.386 0.000 1.233 148 W CB 1.518 30.863 29.460 -0.192 0.000 1.412 148 W HN 0.212 nan 8.180 nan 0.000 0.490 149 W N 2.812 124.256 121.300 0.240 0.000 2.736 149 W HA 0.497 5.157 4.660 -0.000 0.000 0.335 149 W C -0.198 176.409 176.519 0.146 0.000 1.059 149 W CA -1.328 56.112 57.345 0.159 0.000 1.226 149 W CB 2.046 31.529 29.460 0.039 0.000 1.416 149 W HN 0.072 nan 8.180 nan 0.000 0.505 150 R N 4.561 125.250 120.500 0.316 0.000 2.215 150 R HA 0.197 4.536 4.340 -0.000 0.000 0.336 150 R C -1.441 174.946 176.300 0.146 0.000 0.996 150 R CA -1.437 54.785 56.100 0.203 0.000 0.847 150 R CB 1.566 31.955 30.300 0.148 0.000 1.127 150 R HN 0.077 nan 8.270 nan 0.000 0.465 151 P HA -0.100 nan 4.420 nan 0.000 0.215 151 P C -0.423 176.840 177.300 -0.062 0.000 1.157 151 P CA 1.028 64.156 63.100 0.047 0.000 0.859 151 P CB 0.384 32.137 31.700 0.088 0.000 0.786 152 N N -1.520 117.153 118.700 -0.044 0.000 3.100 152 N HA 0.244 4.983 4.740 -0.000 0.000 0.344 152 N C -0.289 175.113 175.510 -0.180 0.000 1.413 152 N CA -0.579 52.377 53.050 -0.157 0.000 0.752 152 N CB 0.356 38.830 38.487 -0.021 0.000 1.519 152 N HN -0.174 nan 8.380 nan 0.000 0.620 153 F N 1.179 121.123 119.950 -0.011 0.000 2.873 153 F HA 0.264 4.790 4.527 -0.000 0.000 0.289 153 F C 0.058 175.757 175.800 -0.168 0.000 1.206 153 F CA 0.033 58.043 58.000 0.017 0.000 1.401 153 F CB -0.307 38.682 39.000 -0.018 0.000 0.996 153 F HN 0.194 nan 8.300 nan 0.000 0.511 154 E N -1.174 119.032 120.200 0.010 0.000 2.423 154 E HA 0.355 4.705 4.350 -0.000 0.000 0.269 154 E C -1.784 174.901 176.600 0.141 0.000 0.948 154 E CA -1.959 54.304 56.400 -0.229 0.000 0.802 154 E CB 0.491 30.078 29.700 -0.189 0.000 1.339 154 E HN -0.265 nan 8.360 nan 0.000 0.445 155 P HA -0.135 nan 4.420 nan 0.000 0.218 155 P C -1.994 175.346 177.300 0.067 0.000 1.154 155 P CA 1.357 64.584 63.100 0.211 0.000 0.872 155 P CB -1.131 30.646 31.700 0.128 0.000 0.790 156 P HA -0.051 nan 4.420 nan 0.000 0.257 156 P C -0.400 176.773 177.300 -0.212 0.000 1.162 156 P CA 1.331 64.348 63.100 -0.138 0.000 0.762 156 P CB -0.098 31.624 31.700 0.037 0.000 0.753 157 Q N 2.165 121.703 119.800 -0.438 0.000 2.372 157 Q HA 0.556 4.896 4.340 -0.000 0.000 0.273 157 Q C -1.111 174.675 176.000 -0.357 0.000 1.078 157 Q CA -0.613 55.062 55.803 -0.214 0.000 0.806 157 Q CB 2.007 30.722 28.738 -0.040 0.000 1.332 157 Q HN 0.398 nan 8.270 nan 0.000 0.435 158 Y N 0.224 120.699 120.300 0.292 0.000 2.545 158 Y HA 0.354 4.903 4.550 -0.000 0.000 0.348 158 Y C -1.904 173.841 175.900 -0.259 0.000 1.002 158 Y CA -2.390 55.692 58.100 -0.031 0.000 1.039 158 Y CB 1.486 39.575 38.460 -0.619 0.000 1.271 158 Y HN 0.487 nan 8.280 nan 0.000 0.467 159 P HA 0.009 nan 4.420 nan 0.000 0.258 159 P C -1.389 176.005 177.300 0.157 0.000 1.403 159 P CA 0.766 63.353 63.100 -0.856 0.000 0.826 159 P CB -0.487 30.626 31.700 -0.978 0.000 1.414 160 Y N -3.222 117.294 120.300 0.359 0.000 2.662 160 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 160 Y C -1.021 174.751 175.900 -0.214 0.000 1.185 160 Y CA -1.728 56.371 58.100 -0.001 0.000 1.074 160 Y CB 0.272 38.674 38.460 -0.097 0.000 1.330 160 Y HN -0.349 nan 8.280 nan 0.000 0.458 161 I N 3.660 123.920 120.570 -0.516 0.000 2.312 161 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 161 I C -2.248 173.736 176.117 -0.221 0.000 1.031 161 I CA -1.779 59.233 61.300 -0.481 0.000 1.293 161 I CB 0.886 38.423 38.000 -0.771 0.000 1.403 161 I HN 0.413 nan 8.210 nan 0.000 0.484 162 P HA 0.079 nan 4.420 nan 0.000 0.269 162 P C 0.634 177.780 177.300 -0.258 0.000 1.215 162 P CA -0.184 62.802 63.100 -0.190 0.000 0.780 162 P CB 0.870 32.351 31.700 -0.365 0.000 0.898 163 A N 2.142 124.886 122.820 -0.128 0.000 1.908 163 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 163 A C 1.896 179.435 177.584 -0.074 0.000 1.181 163 A CA 2.302 54.290 52.037 -0.081 0.000 0.627 163 A CB -1.867 17.125 19.000 -0.013 0.000 0.818 163 A HN 0.865 nan 8.150 nan 0.000 0.445 164 H N -2.448 116.587 119.070 -0.058 0.000 2.462 164 H HA 0.222 4.778 4.556 -0.000 0.000 0.292 164 H C 0.559 175.860 175.328 -0.046 0.000 1.049 164 H CA 0.499 56.520 56.048 -0.047 0.000 1.334 164 H CB -0.276 29.462 29.762 -0.040 0.000 1.404 164 H HN 0.282 nan 8.280 nan 0.000 0.544 165 I N 3.231 123.527 120.570 -0.457 0.000 2.471 165 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 165 I C 1.232 177.252 176.117 -0.162 0.000 1.079 165 I CA 0.517 61.648 61.300 -0.281 0.000 1.398 165 I CB 1.216 39.014 38.000 -0.338 0.000 1.403 165 I HN 0.597 nan 8.210 nan 0.000 0.530 166 T N 3.455 117.960 114.554 -0.082 0.000 2.959 166 T HA 0.224 4.574 4.350 -0.000 0.000 0.254 166 T C 0.565 175.257 174.700 -0.013 0.000 1.003 166 T CA 0.013 62.084 62.100 -0.049 0.000 0.950 166 T CB 0.470 69.329 68.868 -0.016 0.000 1.090 166 T HN 0.353 nan 8.240 nan 0.000 0.503 167 K N 2.741 123.145 120.400 0.007 0.000 2.675 167 K HA 0.443 4.763 4.320 -0.000 0.000 0.224 167 K C -3.214 173.417 176.600 0.052 0.000 1.003 167 K CA -1.810 54.528 56.287 0.085 0.000 1.034 167 K CB 1.896 34.505 32.500 0.181 0.000 1.218 167 K HN 0.209 nan 8.250 nan 0.000 0.507 168 P HA 0.149 nan 4.420 nan 0.000 0.272 168 P C 0.606 177.964 177.300 0.097 0.000 1.223 168 P CA -0.334 62.807 63.100 0.068 0.000 0.784 168 P CB 0.907 32.717 31.700 0.183 0.000 0.923 169 K N 0.640 121.003 120.400 -0.061 0.000 2.314 169 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 169 K C 0.544 177.230 176.600 0.143 0.000 1.045 169 K CA 0.903 57.074 56.287 -0.193 0.000 0.988 169 K CB 0.368 32.441 32.500 -0.710 0.000 0.783 169 K HN 0.572 nan 8.250 nan 0.000 0.484 170 E N -0.051 120.257 120.200 0.179 0.000 2.381 170 E HA 0.123 4.473 4.350 -0.000 0.000 0.286 170 E C -1.741 175.010 176.600 0.251 0.000 0.960 170 E CA -0.428 56.098 56.400 0.209 0.000 0.793 170 E CB 1.483 31.276 29.700 0.154 0.000 1.225 170 E HN 0.201 nan 8.360 nan 0.000 0.420 171 H N 3.887 123.003 119.070 0.076 0.000 2.547 171 H HA 0.448 5.004 4.556 -0.000 0.000 0.342 171 H C -1.336 173.918 175.328 -0.123 0.000 1.048 171 H CA -0.835 55.168 56.048 -0.075 0.000 1.204 171 H CB 1.593 31.358 29.762 0.004 0.000 1.493 171 H HN 0.291 nan 8.280 nan 0.000 0.511 172 K N 4.647 124.894 120.400 -0.255 0.000 2.358 172 K HA 0.243 4.563 4.320 -0.000 0.000 0.260 172 K C -1.052 175.289 176.600 -0.432 0.000 0.956 172 K CA -0.695 55.418 56.287 -0.291 0.000 0.834 172 K CB 1.457 33.895 32.500 -0.103 0.000 1.102 172 K HN 0.486 nan 8.250 nan 0.000 0.431 173 K N 4.260 124.387 120.400 -0.455 0.000 2.221 173 K HA 0.440 4.759 4.320 -0.000 0.000 0.258 173 K C -1.097 175.221 176.600 -0.470 0.000 0.944 173 K CA -0.597 55.409 56.287 -0.469 0.000 0.823 173 K CB 0.889 33.107 32.500 -0.470 0.000 1.113 173 K HN 0.445 nan 8.250 nan 0.000 0.431 174 L N 4.927 125.824 121.223 -0.544 0.000 2.322 174 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 174 L C -1.112 175.400 176.870 -0.596 0.000 1.014 174 L CA -0.854 53.748 54.840 -0.396 0.000 0.815 174 L CB 0.984 42.965 42.059 -0.130 0.000 1.247 174 L HN 0.596 nan 8.230 nan 0.000 0.421 175 F N 3.226 123.170 119.950 -0.010 0.000 2.499 175 F HA 0.310 4.837 4.527 -0.000 0.000 0.333 175 F C 0.067 175.862 175.800 -0.008 0.000 1.138 175 F CA -0.837 57.165 58.000 0.003 0.000 0.945 175 F CB 1.687 40.673 39.000 -0.024 0.000 1.181 175 F HN 0.213 nan 8.300 nan 0.000 0.435 176 L N 4.600 125.921 121.223 0.164 0.000 2.525 176 L HA 0.310 4.649 4.340 -0.000 0.000 0.278 176 L C -0.731 176.173 176.870 0.057 0.000 1.218 176 L CA 0.371 55.237 54.840 0.043 0.000 0.878 176 L CB 0.390 42.385 42.059 -0.106 0.000 1.127 176 L HN 0.397 nan 8.230 nan 0.000 0.492 177 V N 6.183 126.106 119.914 0.015 0.000 2.349 177 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 177 V C 0.028 176.153 176.094 0.052 0.000 1.014 177 V CA -0.628 61.702 62.300 0.050 0.000 0.826 177 V CB 1.214 33.062 31.823 0.042 0.000 1.009 177 V HN 0.852 nan 8.190 nan 0.000 0.431 178 Q N 4.354 124.198 119.800 0.074 0.000 2.364 178 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 178 Q C -0.750 175.344 176.000 0.156 0.000 0.999 178 Q CA 0.009 55.863 55.803 0.084 0.000 0.886 178 Q CB 1.302 30.091 28.738 0.084 0.000 1.243 178 Q HN 0.570 nan 8.270 nan 0.000 0.415 179 L N 1.625 122.961 121.223 0.187 0.000 2.332 179 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 179 L C -0.152 176.958 176.870 0.400 0.000 1.016 179 L CA -1.068 53.943 54.840 0.284 0.000 0.809 179 L CB 1.369 43.555 42.059 0.212 0.000 1.280 179 L HN 0.552 nan 8.230 nan 0.000 0.447 180 Q N -0.261 119.738 119.800 0.332 0.000 2.185 180 Q HA 0.124 4.464 4.340 -0.000 0.000 0.225 180 Q C 0.670 176.586 176.000 -0.141 0.000 0.983 180 Q CA -0.420 55.481 55.803 0.163 0.000 0.950 180 Q CB 0.683 29.428 28.738 0.010 0.000 1.176 180 Q HN 0.516 nan 8.270 nan 0.000 0.510 181 E N 0.349 120.102 120.200 -0.744 0.000 2.187 181 E HA -0.215 4.134 4.350 -0.000 0.000 0.199 181 E C -0.650 175.418 176.600 -0.886 0.000 1.004 181 E CA 1.373 56.847 56.400 -1.544 0.000 0.813 181 E CB 0.259 29.445 29.700 -0.858 0.000 0.736 181 E HN 0.452 nan 8.360 nan 0.000 0.468 182 K N -1.931 118.156 120.400 -0.522 0.000 2.587 182 K HA 0.741 5.061 4.320 -0.000 0.000 0.276 182 K C -1.537 174.907 176.600 -0.261 0.000 0.956 182 K CA -0.671 55.305 56.287 -0.518 0.000 0.857 182 K CB 1.979 34.210 32.500 -0.448 0.000 1.431 182 K HN 0.001 nan 8.250 nan 0.000 0.420 183 A N 1.166 123.863 122.820 -0.206 0.000 2.583 183 A HA 0.589 4.909 4.320 -0.000 0.000 0.292 183 A C -2.087 175.216 177.584 -0.468 0.000 1.045 183 A CA -1.013 50.841 52.037 -0.305 0.000 0.672 183 A CB 1.319 20.123 19.000 -0.325 0.000 1.283 183 A HN 0.888 nan 8.150 nan 0.000 0.419 184 L N -0.173 120.649 121.223 -0.669 0.000 2.334 184 L HA 1.032 5.372 4.340 -0.000 0.000 0.276 184 L C -1.583 174.785 176.870 -0.837 0.000 1.014 184 L CA -0.502 53.967 54.840 -0.618 0.000 0.815 184 L CB 1.246 43.091 42.059 -0.356 0.000 1.268 184 L HN 0.594 nan 8.230 nan 0.000 0.428 185 F N 2.381 122.157 119.950 -0.291 0.000 2.611 185 F HA 0.896 5.423 4.527 -0.000 0.000 0.324 185 F C 0.187 176.005 175.800 0.030 0.000 1.061 185 F CA -0.425 57.528 58.000 -0.078 0.000 0.954 185 F CB 2.126 41.157 39.000 0.052 0.000 1.301 185 F HN 0.714 nan 8.300 nan 0.000 0.482 186 A N 0.747 123.753 122.820 0.309 0.000 2.374 186 A HA 0.905 5.224 4.320 -0.000 0.000 0.317 186 A C -1.690 176.020 177.584 0.211 0.000 1.094 186 A CA -0.731 51.433 52.037 0.212 0.000 0.765 186 A CB 1.494 20.573 19.000 0.132 0.000 1.268 186 A HN 0.534 nan 8.150 nan 0.000 0.438 187 V N 1.941 121.955 119.914 0.167 0.000 2.638 187 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 187 V C -2.645 173.511 176.094 0.103 0.000 1.052 187 V CA -2.039 60.337 62.300 0.126 0.000 0.885 187 V CB 1.767 33.670 31.823 0.132 0.000 0.999 187 V HN 0.768 nan 8.190 nan 0.000 0.424 188 P HA 0.014 nan 4.420 nan 0.000 0.263 188 P C 0.596 177.953 177.300 0.095 0.000 1.175 188 P CA 0.242 63.410 63.100 0.113 0.000 0.761 188 P CB 0.634 32.468 31.700 0.223 0.000 0.794 189 K N 3.098 123.523 120.400 0.041 0.000 2.362 189 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 189 K C 1.350 177.929 176.600 -0.035 0.000 1.046 189 K CA 1.125 57.421 56.287 0.014 0.000 0.952 189 K CB -0.049 32.459 32.500 0.012 0.000 0.753 189 K HN 0.483 nan 8.250 nan 0.000 0.466 190 N N -0.613 118.029 118.700 -0.096 0.000 2.336 190 N HA -0.130 4.610 4.740 -0.000 0.000 0.177 190 N C 0.038 175.404 175.510 -0.241 0.000 1.018 190 N CA 0.702 53.611 53.050 -0.235 0.000 0.878 190 N CB -0.378 37.817 38.487 -0.486 0.000 0.997 190 N HN 0.014 nan 8.380 nan 0.000 0.433 191 Y N 1.224 121.461 120.300 -0.105 0.000 2.309 191 Y HA 0.304 4.854 4.550 -0.000 0.000 0.327 191 Y C 0.761 176.621 175.900 -0.066 0.000 1.172 191 Y CA -0.304 57.746 58.100 -0.083 0.000 1.280 191 Y CB 0.973 39.393 38.460 -0.068 0.000 1.234 191 Y HN -0.230 nan 8.280 nan 0.000 0.512 192 K N 2.694 123.135 120.400 0.068 0.000 2.123 192 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 192 K C -1.555 175.060 176.600 0.026 0.000 0.960 192 K CA -1.091 55.211 56.287 0.025 0.000 0.872 192 K CB 1.687 34.177 32.500 -0.017 0.000 1.079 192 K HN 0.329 nan 8.250 nan 0.000 0.440 193 L N 3.280 124.488 121.223 -0.025 0.000 2.294 193 L HA 0.383 4.723 4.340 -0.000 0.000 0.283 193 L C -1.079 175.726 176.870 -0.108 0.000 1.015 193 L CA -0.608 54.183 54.840 -0.082 0.000 0.831 193 L CB 1.467 43.421 42.059 -0.175 0.000 1.217 193 L HN 0.412 nan 8.230 nan 0.000 0.420 194 V N 4.858 124.754 119.914 -0.030 0.000 2.769 194 V HA 0.883 5.002 4.120 -0.000 0.000 0.312 194 V C -0.140 175.914 176.094 -0.067 0.000 1.058 194 V CA -0.263 62.030 62.300 -0.011 0.000 0.952 194 V CB 1.991 33.897 31.823 0.138 0.000 1.019 194 V HN 0.933 nan 8.190 nan 0.000 0.445 195 A N 5.462 128.238 122.820 -0.072 0.000 2.540 195 A HA 0.815 5.134 4.320 -0.000 0.000 0.340 195 A C 0.253 177.840 177.584 0.005 0.000 1.424 195 A CA 0.019 52.022 52.037 -0.057 0.000 0.940 195 A CB 0.132 19.078 19.000 -0.091 0.000 1.149 195 A HN 1.641 nan 8.150 nan 0.000 0.505 196 A N 5.247 127.999 122.820 -0.112 0.000 2.451 196 A HA 0.607 4.927 4.320 -0.000 0.000 0.266 196 A C -2.292 175.104 177.584 -0.314 0.000 1.119 196 A CA -1.183 50.703 52.037 -0.252 0.000 0.786 196 A CB -0.228 18.489 19.000 -0.472 0.000 1.061 196 A HN 0.570 nan 8.150 nan 0.000 0.503 197 P HA 0.201 nan 4.420 nan 0.000 0.276 197 P C 0.874 177.763 177.300 -0.684 0.000 1.244 197 P CA -0.470 62.091 63.100 -0.898 0.000 0.801 197 P CB 0.864 31.991 31.700 -0.955 0.000 1.006 198 L N 1.510 122.429 121.223 -0.507 0.000 1.994 198 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 198 L C 2.556 179.305 176.870 -0.203 0.000 1.071 198 L CA 1.899 56.575 54.840 -0.274 0.000 0.745 198 L CB -1.199 40.792 42.059 -0.114 0.000 0.892 198 L HN 0.378 nan 8.230 nan 0.000 0.431 199 F N 0.459 120.363 119.950 -0.077 0.000 2.494 199 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 199 F C 2.159 177.969 175.800 0.016 0.000 1.106 199 F CA 0.954 58.951 58.000 -0.005 0.000 1.452 199 F CB -0.530 38.458 39.000 -0.020 0.000 1.085 199 F HN 0.031 nan 8.300 nan 0.000 0.569 200 E N 1.250 121.082 120.200 -0.614 0.000 2.285 200 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 200 E C 1.557 178.036 176.600 -0.203 0.000 0.997 200 E CA 1.122 57.301 56.400 -0.369 0.000 0.845 200 E CB -0.276 29.114 29.700 -0.517 0.000 0.782 200 E HN 0.615 nan 8.360 nan 0.000 0.491 201 L N -0.870 120.191 121.223 -0.270 0.000 2.537 201 L HA 0.200 4.540 4.340 -0.000 0.000 0.224 201 L C 0.363 177.217 176.870 -0.027 0.000 1.065 201 L CA -0.272 54.386 54.840 -0.303 0.000 0.860 201 L CB -0.009 41.792 42.059 -0.430 0.000 1.086 201 L HN 0.071 nan 8.230 nan 0.000 0.482 202 Y N 1.832 122.099 120.300 -0.054 0.000 2.526 202 Y HA 0.000 4.550 4.550 -0.000 0.000 0.330 202 Y C 0.797 176.727 175.900 0.049 0.000 1.156 202 Y CA -0.344 57.764 58.100 0.013 0.000 1.419 202 Y CB 0.162 38.647 38.460 0.041 0.000 1.250 202 Y HN 0.168 nan 8.280 nan 0.000 0.540 203 D N 3.415 123.398 120.400 -0.695 0.000 2.733 203 D HA -0.289 4.351 4.640 -0.000 0.000 0.232 203 D C -0.714 175.503 176.300 -0.138 0.000 1.161 203 D CA 1.212 54.939 54.000 -0.455 0.000 0.653 203 D CB -1.173 39.316 40.800 -0.517 0.000 1.052 203 D HN 0.610 nan 8.370 nan 0.000 0.424 204 N N -1.016 117.653 118.700 -0.052 0.000 2.541 204 N HA 0.419 5.159 4.740 -0.000 0.000 0.297 204 N C 1.197 176.745 175.510 0.063 0.000 1.503 204 N CA 0.459 53.540 53.050 0.052 0.000 0.919 204 N CB 0.006 38.596 38.487 0.172 0.000 1.305 204 N HN 0.238 nan 8.380 nan 0.000 0.501 205 A N 1.378 124.199 122.820 0.003 0.000 1.892 205 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 205 A C -0.369 177.211 177.584 -0.007 0.000 1.188 205 A CA 1.444 53.480 52.037 -0.002 0.000 0.631 205 A CB -1.183 17.809 19.000 -0.014 0.000 0.822 205 A HN 0.368 nan 8.150 nan 0.000 0.447 206 P HA -0.120 nan 4.420 nan 0.000 0.216 206 P C 1.699 178.953 177.300 -0.077 0.000 1.150 206 P CA 1.849 64.931 63.100 -0.030 0.000 0.837 206 P CB -0.491 31.196 31.700 -0.022 0.000 0.786 207 G N -1.306 107.422 108.800 -0.121 0.000 2.394 207 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 207 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 207 G C 0.764 175.309 174.900 -0.591 0.000 1.176 207 G CA 0.593 45.457 45.100 -0.393 0.000 0.786 207 G HN 0.286 nan 8.290 nan 0.000 0.533 208 Y N -0.230 120.016 120.300 -0.090 0.000 2.563 208 Y HA 0.449 4.999 4.550 -0.000 0.000 0.250 208 Y C 1.300 177.130 175.900 -0.117 0.000 1.126 208 Y CA -0.296 57.727 58.100 -0.128 0.000 1.231 208 Y CB 0.933 39.247 38.460 -0.243 0.000 1.288 208 Y HN 0.501 nan 8.280 nan 0.000 0.537 209 G N 1.319 110.128 108.800 0.015 0.000 2.631 209 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.504 209 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.504 209 G C -2.246 172.598 174.900 -0.094 0.000 1.306 209 G CA -0.458 44.611 45.100 -0.052 0.000 0.897 209 G HN -0.031 nan 8.290 nan 0.000 0.520 210 P HA 0.062 nan 4.420 nan 0.000 0.214 210 P C 2.238 179.345 177.300 -0.322 0.000 1.167 210 P CA 1.660 64.631 63.100 -0.216 0.000 0.882 210 P CB 0.112 31.622 31.700 -0.316 0.000 0.777 211 I N 0.426 120.591 120.570 -0.675 0.000 2.053 211 I HA -0.286 3.884 4.170 -0.000 0.000 0.227 211 I C 2.769 178.728 176.117 -0.264 0.000 1.017 211 I CA 1.778 62.665 61.300 -0.687 0.000 1.315 211 I CB -1.236 36.254 38.000 -0.851 0.000 1.036 211 I HN -0.203 nan 8.210 nan 0.000 0.386 212 I N 1.173 121.602 120.570 -0.235 0.000 2.229 212 I HA -0.344 3.826 4.170 -0.000 0.000 0.250 212 I C 2.656 178.686 176.117 -0.145 0.000 1.096 212 I CA 2.117 63.314 61.300 -0.171 0.000 1.358 212 I CB -0.694 37.209 38.000 -0.161 0.000 1.047 212 I HN 0.465 nan 8.210 nan 0.000 0.422 213 S N -0.122 115.518 115.700 -0.101 0.000 2.561 213 S HA -0.034 4.435 4.470 -0.000 0.000 0.225 213 S C 1.651 176.240 174.600 -0.018 0.000 0.977 213 S CA 0.657 58.817 58.200 -0.066 0.000 0.926 213 S CB -0.301 62.892 63.200 -0.011 0.000 0.769 213 S HN 0.548 nan 8.310 nan 0.000 0.533 214 S N 0.303 116.016 115.700 0.022 0.000 2.554 214 S HA 0.359 4.829 4.470 -0.000 0.000 0.226 214 S C 1.358 176.034 174.600 0.126 0.000 0.980 214 S CA -0.423 57.844 58.200 0.110 0.000 0.939 214 S CB -0.549 62.775 63.200 0.207 0.000 0.832 214 S HN 0.450 nan 8.310 nan 0.000 0.486 215 L N 1.163 122.425 121.223 0.065 0.000 2.079 215 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 215 L C -0.764 176.168 176.870 0.103 0.000 1.081 215 L CA 1.223 56.105 54.840 0.069 0.000 0.752 215 L CB -1.709 40.343 42.059 -0.010 0.000 0.896 215 L HN 0.251 nan 8.230 nan 0.000 0.433 216 P HA -0.203 nan 4.420 nan 0.000 0.216 216 P C 1.415 178.807 177.300 0.154 0.000 1.153 216 P CA 1.292 64.466 63.100 0.122 0.000 0.858 216 P CB 0.060 31.856 31.700 0.160 0.000 0.789 217 Q N -0.554 119.354 119.800 0.180 0.000 2.020 217 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 217 Q C 2.086 178.158 176.000 0.120 0.000 0.982 217 Q CA 1.414 57.310 55.803 0.156 0.000 0.838 217 Q CB -1.260 27.582 28.738 0.173 0.000 0.899 217 Q HN 0.220 nan 8.270 nan 0.000 0.423 218 L N -0.283 121.021 121.223 0.135 0.000 2.456 218 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 218 L C 1.524 178.493 176.870 0.165 0.000 1.148 218 L CA 0.731 55.644 54.840 0.121 0.000 0.825 218 L CB -0.164 41.986 42.059 0.152 0.000 0.937 218 L HN 0.195 nan 8.230 nan 0.000 0.450 219 L N -1.656 119.717 121.223 0.250 0.000 2.638 219 L HA 0.085 4.425 4.340 -0.000 0.000 0.232 219 L C 2.480 179.572 176.870 0.371 0.000 1.099 219 L CA 0.393 55.536 54.840 0.504 0.000 0.883 219 L CB -0.100 42.272 42.059 0.522 0.000 1.136 219 L HN 0.265 nan 8.230 nan 0.000 0.492 220 S N 1.140 116.945 115.700 0.174 0.000 2.400 220 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 220 S C 2.048 176.627 174.600 -0.035 0.000 1.025 220 S CA 1.271 59.531 58.200 0.101 0.000 0.993 220 S CB -0.469 62.767 63.200 0.060 0.000 0.808 220 S HN 0.575 nan 8.310 nan 0.000 0.478 221 R N 0.404 120.802 120.500 -0.171 0.000 2.148 221 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 221 R C -0.091 175.966 176.300 -0.405 0.000 1.103 221 R CA 0.472 56.384 56.100 -0.313 0.000 0.983 221 R CB -0.814 29.233 30.300 -0.420 0.000 0.874 221 R HN 0.425 nan 8.270 nan 0.000 0.451 222 F N 2.339 122.106 119.950 -0.306 0.000 2.459 222 F HA 0.095 4.622 4.527 -0.000 0.000 0.346 222 F C 0.632 175.948 175.800 -0.807 0.000 1.128 222 F CA -0.748 56.892 58.000 -0.600 0.000 1.268 222 F CB 0.298 38.756 39.000 -0.902 0.000 1.161 222 F HN 0.053 nan 8.300 nan 0.000 0.583 223 N N 2.444 120.902 118.700 -0.403 0.000 2.462 223 N HA 0.285 5.025 4.740 -0.000 0.000 0.242 223 N C -1.473 173.831 175.510 -0.343 0.000 1.010 223 N CA -0.256 52.603 53.050 -0.319 0.000 0.939 223 N CB 0.041 38.447 38.487 -0.135 0.000 1.127 223 N HN 0.233 nan 8.380 nan 0.000 0.509 224 F N 3.194 123.100 119.950 -0.072 0.000 2.385 224 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 224 F C 0.390 175.943 175.800 -0.412 0.000 1.100 224 F CA -0.859 56.969 58.000 -0.287 0.000 1.116 224 F CB 0.793 39.535 39.000 -0.431 0.000 1.166 224 F HN 0.249 nan 8.300 nan 0.000 0.511 225 I N 3.367 123.782 120.570 -0.259 0.000 2.406 225 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 225 I C -1.006 174.844 176.117 -0.446 0.000 0.999 225 I CA -1.326 59.823 61.300 -0.251 0.000 1.124 225 I CB 1.202 39.131 38.000 -0.118 0.000 1.289 225 I HN 0.465 nan 8.210 nan 0.000 0.441 226 Y N 5.318 125.508 120.300 -0.183 0.000 2.595 226 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 226 Y C 0.814 176.671 175.900 -0.071 0.000 0.996 226 Y CA -0.635 57.236 58.100 -0.382 0.000 1.260 226 Y CB 0.377 38.433 38.460 -0.674 0.000 1.108 226 Y HN 0.462 nan 8.280 nan 0.000 0.509 227 N N 0.000 118.777 118.700 0.128 0.000 1.763 227 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 227 N CA 0.000 53.177 53.050 0.212 0.000 0.885 227 N CB 0.000 38.626 38.487 0.231 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667