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 2b5h_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELLKPRTLAD LIRILHELFA GDEVNVEEVQ AVLEAYESNP AEWALYAKFD DATA SEQUENCE QYRYTRNLVD QGNGKFNLMI LCWGEGHGSS IHDHTDSHCF LKLLQGNLKE DATA SEQUENCE TLFDWPDKKS NEMIKKSERT LRENQCAYIN DSIGLHRVEN VSHTEPAVSL DATA SEQUENCE HLYSPPFDTC HAFDQRTGHK NKVTMTFHSK FGIRTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.590 176.600 -0.017 0.000 1.382 5 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 6 L N 5.727 126.938 121.223 -0.021 0.000 2.257 6 L HA 0.497 4.838 4.340 0.002 0.000 0.290 6 L C -0.111 176.751 176.870 -0.013 0.000 1.044 6 L CA -0.441 54.385 54.840 -0.023 0.000 0.810 6 L CB 0.554 42.593 42.059 -0.032 0.000 1.193 6 L HN 0.412 nan 8.230 nan 0.000 0.425 7 L N 3.188 124.407 121.223 -0.007 0.000 2.334 7 L HA 0.460 4.801 4.340 0.002 0.000 0.270 7 L C 0.265 177.141 176.870 0.009 0.000 1.018 7 L CA -0.878 53.963 54.840 0.002 0.000 0.811 7 L CB 2.005 44.067 42.059 0.005 0.000 1.271 7 L HN 0.513 nan 8.230 nan 0.000 0.443 8 K N 2.265 122.676 120.400 0.018 0.000 2.416 8 K HA 0.200 4.520 4.320 0.002 0.000 0.283 8 K C -2.335 174.295 176.600 0.051 0.000 1.037 8 K CA -1.241 55.066 56.287 0.034 0.000 0.995 8 K CB 0.705 33.226 32.500 0.035 0.000 0.938 8 K HN 0.168 nan 8.250 nan 0.000 0.475 9 P HA 0.108 nan 4.420 nan 0.000 0.271 9 P C -0.414 176.974 177.300 0.147 0.000 1.220 9 P CA -0.114 63.036 63.100 0.084 0.000 0.768 9 P CB 0.880 32.627 31.700 0.079 0.000 0.848 10 R N 0.821 121.386 120.500 0.108 0.000 2.210 10 R HA 0.106 4.447 4.340 0.002 0.000 0.203 10 R C 0.782 177.190 176.300 0.180 0.000 1.010 10 R CA 0.920 57.091 56.100 0.119 0.000 1.008 10 R CB 0.030 30.373 30.300 0.072 0.000 0.923 10 R HN 0.620 nan 8.270 nan 0.000 0.469 11 T N -3.948 110.711 114.554 0.175 0.000 2.792 11 T HA 0.147 4.498 4.350 0.002 0.000 0.303 11 T C 0.377 175.043 174.700 -0.058 0.000 1.310 11 T CA -0.907 61.310 62.100 0.196 0.000 1.007 11 T CB 1.027 69.957 68.868 0.104 0.000 1.335 11 T HN -0.085 nan 8.240 nan 0.000 0.504 12 L N 1.579 122.707 121.223 -0.159 0.000 2.042 12 L HA 0.185 4.525 4.340 0.002 0.000 0.210 12 L C 2.771 179.517 176.870 -0.207 0.000 1.076 12 L CA 2.751 57.334 54.840 -0.429 0.000 0.749 12 L CB -1.365 40.634 42.059 -0.100 0.000 0.893 12 L HN 0.951 nan 8.230 nan 0.000 0.432 13 A N -0.997 121.785 122.820 -0.063 0.000 1.933 13 A HA -0.262 4.059 4.320 0.002 0.000 0.218 13 A C 2.091 179.636 177.584 -0.066 0.000 1.175 13 A CA 1.829 53.843 52.037 -0.038 0.000 0.628 13 A CB -0.924 18.084 19.000 0.013 0.000 0.814 13 A HN 0.556 nan 8.150 nan 0.000 0.444 14 D N -0.619 119.747 120.400 -0.057 0.000 2.117 14 D HA -0.133 4.508 4.640 0.002 0.000 0.198 14 D C 1.795 178.043 176.300 -0.088 0.000 0.982 14 D CA 1.226 55.199 54.000 -0.045 0.000 0.828 14 D CB -0.200 40.597 40.800 -0.005 0.000 0.967 14 D HN 0.263 nan 8.370 nan 0.000 0.464 15 L N 0.418 121.547 121.223 -0.156 0.000 2.042 15 L HA -0.098 4.243 4.340 0.002 0.000 0.210 15 L C 2.094 178.847 176.870 -0.194 0.000 1.076 15 L CA 1.564 56.289 54.840 -0.192 0.000 0.749 15 L CB -0.581 41.265 42.059 -0.355 0.000 0.893 15 L HN 0.154 nan 8.230 nan 0.000 0.432 16 I N -0.741 119.701 120.570 -0.214 0.000 2.179 16 I HA -0.269 3.902 4.170 0.002 0.000 0.242 16 I C 2.732 178.618 176.117 -0.385 0.000 1.088 16 I CA 1.217 62.352 61.300 -0.275 0.000 1.357 16 I CB -0.517 37.353 38.000 -0.215 0.000 1.051 16 I HN 0.335 nan 8.210 nan 0.000 0.409 17 R N 1.506 121.879 120.500 -0.211 0.000 2.091 17 R HA -0.162 4.178 4.340 0.002 0.000 0.238 17 R C 2.161 178.441 176.300 -0.035 0.000 1.136 17 R CA 1.759 57.802 56.100 -0.096 0.000 0.959 17 R CB -0.532 29.757 30.300 -0.017 0.000 0.856 17 R HN 0.360 nan 8.270 nan 0.000 0.437 18 I N 0.873 121.412 120.570 -0.050 0.000 2.315 18 I HA -0.290 3.881 4.170 0.002 0.000 0.248 18 I C 2.297 178.422 176.117 0.013 0.000 1.117 18 I CA 0.951 62.241 61.300 -0.017 0.000 1.404 18 I CB -0.182 37.795 38.000 -0.038 0.000 1.071 18 I HN 0.126 nan 8.210 nan 0.000 0.419 19 L N -0.346 120.862 121.223 -0.026 0.000 2.083 19 L HA -0.235 4.106 4.340 0.002 0.000 0.209 19 L C 2.463 179.576 176.870 0.405 0.000 1.083 19 L CA 1.493 56.376 54.840 0.072 0.000 0.752 19 L CB -0.885 41.054 42.059 -0.201 0.000 0.899 19 L HN 0.339 nan 8.230 nan 0.000 0.433 20 H N -0.502 118.753 119.070 0.308 0.000 2.421 20 H HA -0.143 4.414 4.556 0.002 0.000 0.298 20 H C 2.080 177.542 175.328 0.223 0.000 1.087 20 H CA 1.012 57.242 56.048 0.304 0.000 1.330 20 H CB 0.246 30.106 29.762 0.164 0.000 1.388 20 H HN 0.442 nan 8.280 nan 0.000 0.526 21 E N 0.748 121.103 120.200 0.258 0.000 2.072 21 E HA -0.103 4.248 4.350 0.002 0.000 0.190 21 E C 2.033 178.696 176.600 0.104 0.000 0.982 21 E CA 0.605 57.092 56.400 0.144 0.000 0.803 21 E CB 0.077 29.824 29.700 0.078 0.000 0.755 21 E HN 0.442 nan 8.360 nan 0.000 0.453 22 L N -0.232 121.040 121.223 0.082 0.000 2.275 22 L HA -0.079 4.262 4.340 0.002 0.000 0.215 22 L C 1.216 177.949 176.870 -0.228 0.000 1.119 22 L CA 0.745 55.523 54.840 -0.104 0.000 0.790 22 L CB -0.040 41.889 42.059 -0.217 0.000 0.919 22 L HN 0.082 nan 8.230 nan 0.000 0.443 23 F N -1.024 118.999 119.950 0.122 0.000 2.684 23 F HA 0.295 4.823 4.527 0.001 0.000 0.298 23 F C 1.908 177.798 175.800 0.149 0.000 1.120 23 F CA -0.031 58.076 58.000 0.179 0.000 1.332 23 F CB -0.097 39.125 39.000 0.371 0.000 0.986 23 F HN -0.100 nan 8.300 nan 0.000 0.524 24 A N 0.179 123.124 122.820 0.207 0.000 2.015 24 A HA 0.200 4.521 4.320 0.002 0.000 0.219 24 A C 1.837 179.486 177.584 0.107 0.000 1.163 24 A CA 1.364 53.486 52.037 0.141 0.000 0.646 24 A CB -0.860 18.197 19.000 0.095 0.000 0.806 24 A HN 0.375 nan 8.150 nan 0.000 0.448 25 G N -1.627 107.226 108.800 0.088 0.000 2.736 25 G HA2 0.405 4.366 3.960 0.002 0.000 0.229 25 G HA3 0.405 4.366 3.960 0.002 0.000 0.229 25 G C -0.226 174.734 174.900 0.099 0.000 1.380 25 G CA 0.210 45.352 45.100 0.070 0.000 1.040 25 G HN 0.087 nan 8.290 nan 0.000 0.568 26 D N -0.497 119.952 120.400 0.081 0.000 2.379 26 D HA 0.161 4.802 4.640 0.002 0.000 0.208 26 D C 0.541 176.912 176.300 0.119 0.000 1.065 26 D CA 0.452 54.517 54.000 0.107 0.000 0.848 26 D CB 0.854 41.705 40.800 0.085 0.000 0.949 26 D HN 0.225 nan 8.370 nan 0.000 0.509 27 E N 0.051 120.298 120.200 0.077 0.000 2.334 27 E HA 0.536 4.886 4.350 0.002 0.000 0.256 27 E C -0.487 176.106 176.600 -0.010 0.000 0.958 27 E CA -0.967 55.477 56.400 0.073 0.000 0.821 27 E CB 2.628 32.355 29.700 0.045 0.000 1.269 27 E HN -0.291 nan 8.360 nan 0.000 0.413 28 V N 1.967 121.851 119.914 -0.049 0.000 2.569 28 V HA 0.213 4.334 4.120 0.002 0.000 0.301 28 V C -0.325 175.631 176.094 -0.230 0.000 1.044 28 V CA -1.001 61.145 62.300 -0.256 0.000 0.874 28 V CB 1.751 33.385 31.823 -0.314 0.000 1.002 28 V HN 0.480 nan 8.190 nan 0.000 0.424 29 N N 3.965 122.505 118.700 -0.266 0.000 2.521 29 N HA 0.165 4.906 4.740 0.002 0.000 0.236 29 N C 0.874 176.269 175.510 -0.191 0.000 1.067 29 N CA 0.057 52.995 53.050 -0.186 0.000 0.939 29 N CB 1.744 40.134 38.487 -0.162 0.000 1.201 29 N HN 0.428 nan 8.380 nan 0.000 0.511 30 V N 3.849 123.664 119.914 -0.165 0.000 2.332 30 V HA -0.238 3.883 4.120 0.002 0.000 0.248 30 V C 1.640 177.684 176.094 -0.083 0.000 1.055 30 V CA 1.771 63.995 62.300 -0.127 0.000 1.038 30 V CB -0.311 31.258 31.823 -0.423 0.000 0.651 30 V HN 0.586 nan 8.190 nan 0.000 0.450 31 E N -0.085 120.045 120.200 -0.117 0.000 2.150 31 E HA -0.161 4.189 4.350 0.002 0.000 0.193 31 E C 2.196 178.753 176.600 -0.071 0.000 0.985 31 E CA 1.052 57.404 56.400 -0.081 0.000 0.814 31 E CB -0.200 29.457 29.700 -0.072 0.000 0.752 31 E HN 0.664 nan 8.360 nan 0.000 0.466 32 E N 0.069 120.209 120.200 -0.101 0.000 2.072 32 E HA -0.110 4.241 4.350 0.002 0.000 0.190 32 E C 2.076 178.587 176.600 -0.150 0.000 0.982 32 E CA 1.016 57.349 56.400 -0.112 0.000 0.803 32 E CB 0.046 29.670 29.700 -0.126 0.000 0.755 32 E HN 0.074 nan 8.360 nan 0.000 0.453 33 V N 1.427 121.208 119.914 -0.222 0.000 2.343 33 V HA -0.296 3.825 4.120 0.002 0.000 0.247 33 V C 2.500 178.401 176.094 -0.323 0.000 1.051 33 V CA 2.048 64.125 62.300 -0.373 0.000 1.036 33 V CB -0.479 30.942 31.823 -0.670 0.000 0.654 33 V HN 0.279 nan 8.190 nan 0.000 0.451 34 Q N -0.196 119.536 119.800 -0.114 0.000 2.084 34 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 34 Q C 2.231 178.228 176.000 -0.005 0.000 0.978 34 Q CA 1.829 57.661 55.803 0.049 0.000 0.844 34 Q CB -0.278 28.570 28.738 0.184 0.000 0.898 34 Q HN 0.636 nan 8.270 nan 0.000 0.426 35 A N 0.033 122.834 122.820 -0.030 0.000 1.902 35 A HA -0.138 4.183 4.320 0.002 0.000 0.217 35 A C 2.156 179.725 177.584 -0.026 0.000 1.181 35 A CA 1.476 53.500 52.037 -0.023 0.000 0.623 35 A CB -0.934 18.049 19.000 -0.029 0.000 0.818 35 A HN 0.375 nan 8.150 nan 0.000 0.443 36 V N -0.170 119.710 119.914 -0.057 0.000 2.453 36 V HA -0.149 3.972 4.120 0.002 0.000 0.247 36 V C 2.315 178.398 176.094 -0.019 0.000 1.048 36 V CA 1.891 64.165 62.300 -0.043 0.000 1.049 36 V CB -0.389 31.389 31.823 -0.076 0.000 0.672 36 V HN 0.568 nan 8.190 nan 0.000 0.457 37 L N -0.005 121.184 121.223 -0.055 0.000 2.046 37 L HA -0.179 4.162 4.340 0.002 0.000 0.208 37 L C 2.585 179.489 176.870 0.057 0.000 1.077 37 L CA 2.269 57.101 54.840 -0.013 0.000 0.747 37 L CB -0.557 41.463 42.059 -0.065 0.000 0.896 37 L HN 0.438 nan 8.230 nan 0.000 0.432 38 E N 0.260 120.480 120.200 0.034 0.000 2.110 38 E HA -0.226 4.125 4.350 0.002 0.000 0.193 38 E C 2.135 178.756 176.600 0.035 0.000 0.988 38 E CA 1.216 57.638 56.400 0.035 0.000 0.804 38 E CB -0.001 29.714 29.700 0.025 0.000 0.745 38 E HN 0.435 nan 8.360 nan 0.000 0.458 39 A N 0.121 122.966 122.820 0.043 0.000 2.015 39 A HA -0.123 4.198 4.320 0.002 0.000 0.219 39 A C 0.722 178.355 177.584 0.082 0.000 1.163 39 A CA 0.444 52.508 52.037 0.044 0.000 0.646 39 A CB -0.563 18.459 19.000 0.037 0.000 0.806 39 A HN 0.495 nan 8.150 nan 0.000 0.448 40 Y N 2.364 122.665 120.300 0.002 0.000 2.605 40 Y HA 0.254 4.805 4.550 0.002 0.000 0.336 40 Y C -0.057 175.869 175.900 0.043 0.000 1.111 40 Y CA -0.769 57.344 58.100 0.021 0.000 1.422 40 Y CB -0.114 38.356 38.460 0.017 0.000 1.193 40 Y HN 0.331 nan 8.280 nan 0.000 0.526 41 E N 4.512 124.420 120.200 -0.487 0.000 2.129 41 E HA 0.078 4.429 4.350 0.002 0.000 0.283 41 E C -0.187 175.929 176.600 -0.807 0.000 1.080 41 E CA -0.368 55.755 56.400 -0.461 0.000 0.867 41 E CB 0.695 30.276 29.700 -0.197 0.000 1.056 41 E HN 0.669 nan 8.360 nan 0.000 0.404 42 S N 3.734 119.100 115.700 -0.557 0.000 2.626 42 S HA -0.096 4.375 4.470 0.002 0.000 0.303 42 S C -0.038 174.572 174.600 0.016 0.000 1.256 42 S CA -0.077 57.995 58.200 -0.213 0.000 1.069 42 S CB 0.064 63.351 63.200 0.145 0.000 0.807 42 S HN 0.464 nan 8.310 nan 0.000 0.500 43 N N 5.730 124.547 118.700 0.195 0.000 2.569 43 N HA 0.408 5.149 4.740 0.002 0.000 0.254 43 N C -2.179 173.198 175.510 -0.221 0.000 1.004 43 N CA -2.252 50.829 53.050 0.051 0.000 0.904 43 N CB 1.757 40.297 38.487 0.088 0.000 1.165 43 N HN 0.221 nan 8.380 nan 0.000 0.513 44 P HA -0.134 nan 4.420 nan 0.000 0.217 44 P C 0.925 177.643 177.300 -0.971 0.000 1.151 44 P CA 1.395 63.757 63.100 -1.230 0.000 0.849 44 P CB 0.285 31.597 31.700 -0.646 0.000 0.787 45 A N -0.157 122.394 122.820 -0.449 0.000 1.972 45 A HA -0.232 4.089 4.320 0.002 0.000 0.219 45 A C 2.079 179.544 177.584 -0.198 0.000 1.169 45 A CA 1.601 53.476 52.037 -0.270 0.000 0.635 45 A CB -1.128 17.788 19.000 -0.141 0.000 0.810 45 A HN 0.226 nan 8.150 nan 0.000 0.446 46 E N -0.977 119.133 120.200 -0.151 0.000 2.274 46 E HA -0.110 4.241 4.350 0.002 0.000 0.194 46 E C 1.383 178.105 176.600 0.203 0.000 0.996 46 E CA 1.043 57.478 56.400 0.058 0.000 0.840 46 E CB -0.116 29.709 29.700 0.208 0.000 0.772 46 E HN 1.056 nan 8.360 nan 0.000 0.491 47 W N -1.895 119.521 121.300 0.194 0.000 2.702 47 W HA 0.579 5.240 4.660 0.001 0.000 0.369 47 W C 1.222 177.838 176.519 0.161 0.000 0.987 47 W CA 0.189 57.702 57.345 0.281 0.000 1.702 47 W CB -0.202 29.460 29.460 0.336 0.000 1.138 47 W HN -0.090 nan 8.180 nan 0.000 0.552 48 A N 2.357 125.179 122.820 0.003 0.000 1.948 48 A HA -0.263 4.058 4.320 0.002 0.000 0.220 48 A C 2.044 179.657 177.584 0.048 0.000 1.177 48 A CA 2.147 54.195 52.037 0.019 0.000 0.636 48 A CB -0.790 18.143 19.000 -0.111 0.000 0.815 48 A HN 0.273 nan 8.150 nan 0.000 0.449 49 L N -1.551 119.589 121.223 -0.138 0.000 2.129 49 L HA -0.175 4.166 4.340 0.002 0.000 0.212 49 L C 1.912 178.628 176.870 -0.257 0.000 1.087 49 L CA 1.943 56.604 54.840 -0.299 0.000 0.757 49 L CB -0.602 41.103 42.059 -0.589 0.000 0.896 49 L HN 0.508 nan 8.230 nan 0.000 0.434 50 Y N -1.008 119.403 120.300 0.185 0.000 2.462 50 Y HA 0.448 4.999 4.550 0.002 0.000 0.261 50 Y C 1.561 177.547 175.900 0.143 0.000 1.146 50 Y CA -0.030 58.154 58.100 0.140 0.000 1.283 50 Y CB -0.627 37.908 38.460 0.125 0.000 1.090 50 Y HN 0.162 nan 8.280 nan 0.000 0.526 51 A N 1.453 124.484 122.820 0.352 0.000 3.056 51 A HA 0.259 4.580 4.320 0.002 0.000 0.274 51 A C 0.015 177.755 177.584 0.260 0.000 1.661 51 A CA -0.490 51.733 52.037 0.310 0.000 1.363 51 A CB -0.835 18.531 19.000 0.610 0.000 1.139 51 A HN 0.194 nan 8.150 nan 0.000 0.598 52 K N 1.497 121.978 120.400 0.134 0.000 2.281 52 K HA 0.464 4.785 4.320 0.002 0.000 0.272 52 K C -1.231 175.382 176.600 0.021 0.000 1.048 52 K CA -0.023 56.381 56.287 0.194 0.000 0.898 52 K CB 0.993 33.659 32.500 0.276 0.000 1.128 52 K HN 0.513 nan 8.250 nan 0.000 0.460 53 F N 1.095 121.066 119.950 0.035 0.000 2.378 53 F HA 0.179 4.707 4.527 0.002 0.000 0.325 53 F C 0.675 176.428 175.800 -0.078 0.000 1.097 53 F CA -0.387 57.591 58.000 -0.036 0.000 1.079 53 F CB 1.225 40.236 39.000 0.018 0.000 1.240 53 F HN 0.486 nan 8.300 nan 0.000 0.519 54 D N 0.290 120.730 120.400 0.066 0.000 2.481 54 D HA 0.157 4.798 4.640 0.002 0.000 0.244 54 D C 0.392 176.736 176.300 0.074 0.000 1.057 54 D CA -0.438 53.575 54.000 0.022 0.000 0.848 54 D CB 1.717 42.463 40.800 -0.091 0.000 1.388 54 D HN 0.574 nan 8.370 nan 0.000 0.475 55 Q N 2.040 121.760 119.800 -0.134 0.000 2.224 55 Q HA -0.166 4.175 4.340 0.002 0.000 0.203 55 Q C 0.324 176.147 176.000 -0.296 0.000 0.970 55 Q CA 1.504 57.112 55.803 -0.326 0.000 0.865 55 Q CB 0.116 28.427 28.738 -0.712 0.000 0.922 55 Q HN 0.685 nan 8.270 nan 0.000 0.445 56 Y N -0.508 119.871 120.300 0.132 0.000 2.507 56 Y HA 0.216 4.767 4.550 0.001 0.000 0.263 56 Y C 0.430 176.132 175.900 -0.331 0.000 1.093 56 Y CA 0.052 58.164 58.100 0.019 0.000 1.285 56 Y CB 0.607 39.055 38.460 -0.019 0.000 1.115 56 Y HN 0.064 nan 8.280 nan 0.000 0.533 57 R N -1.393 118.858 120.500 -0.414 0.000 2.733 57 R HA 0.353 4.694 4.340 0.002 0.000 0.272 57 R C -1.348 174.657 176.300 -0.492 0.000 1.029 57 R CA -1.164 54.482 56.100 -0.756 0.000 0.888 57 R CB 0.480 30.548 30.300 -0.387 0.000 1.251 57 R HN -0.005 nan 8.270 nan 0.000 0.464 58 Y N -0.226 119.840 120.300 -0.390 0.000 2.379 58 Y HA 0.513 5.064 4.550 0.001 0.000 0.337 58 Y C -0.185 175.434 175.900 -0.469 0.000 1.238 58 Y CA -0.157 57.719 58.100 -0.374 0.000 1.405 58 Y CB 0.834 38.847 38.460 -0.745 0.000 1.310 58 Y HN 0.776 nan 8.280 nan 0.000 0.569 59 T N 1.174 115.454 114.554 -0.457 0.000 2.912 59 T HA 0.665 5.016 4.350 0.002 0.000 0.288 59 T C -0.783 173.718 174.700 -0.332 0.000 1.030 59 T CA -1.310 60.495 62.100 -0.492 0.000 1.020 59 T CB 1.560 70.028 68.868 -0.666 0.000 1.056 59 T HN 0.798 nan 8.240 nan 0.000 0.480 60 R N 2.216 122.600 120.500 -0.194 0.000 2.343 60 R HA 0.474 4.815 4.340 0.002 0.000 0.320 60 R C -0.703 175.674 176.300 0.130 0.000 0.956 60 R CA -0.784 55.290 56.100 -0.044 0.000 0.836 60 R CB 0.982 31.256 30.300 -0.043 0.000 1.151 60 R HN 0.604 nan 8.270 nan 0.000 0.450 61 N N 3.720 122.456 118.700 0.060 0.000 2.483 61 N HA 0.134 4.875 4.740 0.002 0.000 0.267 61 N C -1.062 174.353 175.510 -0.159 0.000 0.998 61 N CA -0.710 52.350 53.050 0.016 0.000 0.918 61 N CB 2.218 40.739 38.487 0.056 0.000 1.215 61 N HN 0.241 nan 8.380 nan 0.000 0.500 62 L N 2.988 123.932 121.223 -0.465 0.000 2.410 62 L HA 0.133 4.474 4.340 0.002 0.000 0.273 62 L C 0.719 177.211 176.870 -0.631 0.000 1.152 62 L CA 0.391 54.760 54.840 -0.785 0.000 0.855 62 L CB 0.987 42.106 42.059 -1.567 0.000 1.129 62 L HN 0.313 nan 8.230 nan 0.000 0.463 63 V N 2.820 122.437 119.914 -0.494 0.000 2.806 63 V HA 0.269 4.390 4.120 0.002 0.000 0.239 63 V C 0.024 176.079 176.094 -0.064 0.000 1.113 63 V CA 0.711 62.721 62.300 -0.482 0.000 1.137 63 V CB 0.108 31.559 31.823 -0.618 0.000 0.865 63 V HN 0.910 nan 8.190 nan 0.000 0.482 64 D N -1.929 118.466 120.400 -0.009 0.000 2.859 64 D HA 0.338 4.978 4.640 0.002 0.000 0.223 64 D C -0.104 176.235 176.300 0.065 0.000 1.218 64 D CA -0.371 53.726 54.000 0.163 0.000 0.850 64 D CB 1.912 42.802 40.800 0.151 0.000 1.656 64 D HN -0.023 nan 8.370 nan 0.000 0.484 65 Q N 1.579 121.408 119.800 0.048 0.000 2.246 65 Q HA 0.250 4.591 4.340 0.002 0.000 0.202 65 Q C 0.924 176.677 176.000 -0.412 0.000 0.883 65 Q CA 0.201 55.938 55.803 -0.110 0.000 0.952 65 Q CB 0.886 29.629 28.738 0.008 0.000 1.078 65 Q HN 0.782 nan 8.270 nan 0.000 0.493 66 G N 2.606 110.987 108.800 -0.697 0.000 2.321 66 G HA2 -0.343 3.618 3.960 0.002 0.000 0.287 66 G HA3 -0.343 3.618 3.960 0.002 0.000 0.287 66 G C 0.071 174.542 174.900 -0.713 0.000 1.018 66 G CA 0.489 44.775 45.100 -1.357 0.000 0.855 66 G HN 0.562 nan 8.290 nan 0.000 0.507 67 N N -1.791 116.632 118.700 -0.461 0.000 2.708 67 N HA -0.255 4.485 4.740 0.002 0.000 0.249 67 N C 1.746 177.139 175.510 -0.196 0.000 1.097 67 N CA 2.428 55.299 53.050 -0.298 0.000 0.710 67 N CB -1.252 37.045 38.487 -0.316 0.000 1.032 67 N HN 2.174 nan 8.380 nan 0.000 0.551 68 G N -0.903 107.778 108.800 -0.199 0.000 2.205 68 G HA2 -0.367 3.594 3.960 0.002 0.000 0.261 68 G HA3 -0.367 3.594 3.960 0.002 0.000 0.261 68 G C 1.031 175.899 174.900 -0.053 0.000 0.980 68 G CA 0.824 45.866 45.100 -0.097 0.000 0.632 68 G HN 0.395 nan 8.290 nan 0.000 0.533 69 K N -0.505 119.832 120.400 -0.105 0.000 2.262 69 K HA 0.324 4.645 4.320 0.002 0.000 0.200 69 K C 0.746 177.419 176.600 0.121 0.000 1.049 69 K CA 1.329 57.661 56.287 0.075 0.000 0.979 69 K CB 0.038 32.672 32.500 0.223 0.000 0.773 69 K HN 0.911 nan 8.250 nan 0.000 0.474 70 F N -1.753 118.145 119.950 -0.086 0.000 2.719 70 F HA 0.489 5.018 4.527 0.002 0.000 0.309 70 F C -1.232 174.534 175.800 -0.056 0.000 1.138 70 F CA -1.587 56.336 58.000 -0.128 0.000 0.943 70 F CB 0.580 39.269 39.000 -0.519 0.000 1.304 70 F HN -0.352 nan 8.300 nan 0.000 0.445 71 N N 1.683 120.560 118.700 0.294 0.000 2.372 71 N HA 0.578 5.319 4.740 0.002 0.000 0.291 71 N C -1.847 173.821 175.510 0.263 0.000 1.024 71 N CA -0.427 52.743 53.050 0.202 0.000 0.873 71 N CB 2.203 40.821 38.487 0.217 0.000 1.206 71 N HN 0.823 nan 8.380 nan 0.000 0.486 72 L N 3.905 125.247 121.223 0.199 0.000 2.305 72 L HA 0.641 4.982 4.340 0.002 0.000 0.284 72 L C -0.578 176.259 176.870 -0.055 0.000 1.013 72 L CA -0.395 54.487 54.840 0.069 0.000 0.819 72 L CB 0.643 42.769 42.059 0.112 0.000 1.227 72 L HN 0.586 nan 8.230 nan 0.000 0.417 73 M N 3.846 123.414 119.600 -0.054 0.000 2.575 73 M HA 0.598 5.079 4.480 0.002 0.000 0.284 73 M C -1.654 174.611 176.300 -0.059 0.000 1.253 73 M CA -0.774 54.476 55.300 -0.082 0.000 0.861 73 M CB 2.232 34.860 32.600 0.048 0.000 1.733 73 M HN 0.353 nan 8.290 nan 0.000 0.462 74 I N 2.512 123.028 120.570 -0.091 0.000 2.378 74 I HA 0.423 4.594 4.170 0.002 0.000 0.291 74 I C -1.394 174.653 176.117 -0.118 0.000 0.992 74 I CA -0.894 60.360 61.300 -0.076 0.000 1.154 74 I CB 1.933 39.891 38.000 -0.069 0.000 1.315 74 I HN 0.536 nan 8.210 nan 0.000 0.448 75 L N 6.661 127.800 121.223 -0.139 0.000 2.317 75 L HA 0.427 4.768 4.340 0.002 0.000 0.281 75 L C -0.818 175.795 176.870 -0.429 0.000 1.024 75 L CA -0.116 54.508 54.840 -0.359 0.000 0.810 75 L CB 1.487 43.221 42.059 -0.540 0.000 1.240 75 L HN 0.572 nan 8.230 nan 0.000 0.427 76 C N 2.581 121.487 119.300 -0.657 0.000 2.301 76 C HA 0.508 4.969 4.460 0.002 0.000 0.323 76 C C -1.006 173.663 174.990 -0.536 0.000 1.265 76 C CA -1.021 57.496 59.018 -0.835 0.000 1.503 76 C CB -0.301 26.485 27.740 -1.589 0.000 2.195 76 C HN 0.709 nan 8.230 nan 0.000 0.477 77 W N 2.678 124.006 121.300 0.048 0.000 2.318 77 W HA 0.541 5.202 4.660 0.002 0.000 0.315 77 W C 0.697 177.394 176.519 0.297 0.000 1.033 77 W CA -0.291 57.208 57.345 0.257 0.000 1.275 77 W CB 0.600 30.142 29.460 0.137 0.000 1.250 77 W HN 0.954 nan 8.180 nan 0.000 0.421 78 G N 1.731 110.681 108.800 0.250 0.000 2.667 78 G HA2 0.193 4.154 3.960 0.002 0.000 0.250 78 G HA3 0.193 4.154 3.960 0.002 0.000 0.250 78 G C -0.402 174.296 174.900 -0.337 0.000 1.212 78 G CA -0.707 44.214 45.100 -0.298 0.000 0.874 78 G HN 0.459 nan 8.290 nan 0.000 0.561 79 E N -0.340 119.712 120.200 -0.247 0.000 2.480 79 E HA 0.355 4.706 4.350 0.002 0.000 0.258 79 E C 1.229 177.738 176.600 -0.152 0.000 0.984 79 E CA 1.458 57.769 56.400 -0.150 0.000 0.930 79 E CB 0.383 30.015 29.700 -0.113 0.000 0.936 79 E HN 1.050 nan 8.360 nan 0.000 0.466 80 G N 2.825 111.579 108.800 -0.076 0.000 2.179 80 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 80 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 80 G C -0.147 174.880 174.900 0.212 0.000 0.977 80 G CA 0.114 45.214 45.100 0.000 0.000 0.641 80 G HN 0.733 nan 8.290 nan 0.000 0.533 81 H N 0.408 119.582 119.070 0.173 0.000 2.652 81 H HA 0.504 5.061 4.556 0.002 0.000 0.349 81 H C 0.810 176.351 175.328 0.356 0.000 1.099 81 H CA 0.013 56.236 56.048 0.291 0.000 1.417 81 H CB 1.350 31.349 29.762 0.395 0.000 1.457 81 H HN 0.517 nan 8.280 nan 0.000 0.568 82 G N 0.520 109.610 108.800 0.483 0.000 2.682 82 G HA2 0.356 4.317 3.960 0.002 0.000 0.290 82 G HA3 0.356 4.317 3.960 0.002 0.000 0.290 82 G C -0.981 174.171 174.900 0.420 0.000 1.425 82 G CA -0.643 44.682 45.100 0.376 0.000 0.807 82 G HN 0.624 nan 8.290 nan 0.000 0.482 83 S N -0.988 114.902 115.700 0.317 0.000 2.745 83 S HA 0.781 5.252 4.470 0.002 0.000 0.292 83 S C 0.775 175.533 174.600 0.264 0.000 1.133 83 S CA 0.384 58.785 58.200 0.335 0.000 0.998 83 S CB 1.282 64.659 63.200 0.295 0.000 1.087 83 S HN 1.711 nan 8.310 nan 0.000 0.551 84 S N 0.131 115.993 115.700 0.270 0.000 2.634 84 S HA 0.483 4.954 4.470 0.002 0.000 0.261 84 S C 0.125 174.886 174.600 0.269 0.000 1.271 84 S CA -0.919 57.405 58.200 0.206 0.000 0.985 84 S CB -0.393 62.903 63.200 0.161 0.000 0.968 84 S HN 0.665 nan 8.310 nan 0.000 0.568 85 I N 3.271 123.909 120.570 0.114 0.000 2.496 85 I HA 0.284 4.455 4.170 0.002 0.000 0.285 85 I C 0.658 176.894 176.117 0.198 0.000 1.080 85 I CA -0.124 61.170 61.300 -0.009 0.000 1.404 85 I CB 0.067 37.883 38.000 -0.307 0.000 1.403 85 I HN 0.766 nan 8.210 nan 0.000 0.539 86 H N 3.752 122.883 119.070 0.102 0.000 3.008 86 H HA 0.485 5.042 4.556 0.001 0.000 0.354 86 H C -1.750 173.514 175.328 -0.107 0.000 1.252 86 H CA -1.053 55.061 56.048 0.110 0.000 1.117 86 H CB 1.510 31.293 29.762 0.034 0.000 1.857 86 H HN 0.535 nan 8.280 nan 0.000 0.547 87 D N -0.430 119.997 120.400 0.044 0.000 2.564 87 D HA 0.191 4.832 4.640 0.002 0.000 0.273 87 D C -0.247 175.749 176.300 -0.505 0.000 1.192 87 D CA -0.601 53.308 54.000 -0.151 0.000 1.080 87 D CB 0.784 41.693 40.800 0.181 0.000 1.160 87 D HN 0.759 nan 8.370 nan 0.000 0.607 88 H N -2.563 116.460 119.070 -0.079 0.000 2.777 88 H HA 0.301 4.858 4.556 0.001 0.000 0.244 88 H C -0.589 174.262 175.328 -0.795 0.000 1.185 88 H CA -0.197 55.597 56.048 -0.423 0.000 0.945 88 H CB 0.166 29.819 29.762 -0.182 0.000 1.994 88 H HN 0.346 nan 8.280 nan 0.000 0.638 89 T N 2.064 116.351 114.554 -0.445 0.000 3.882 89 T HA -0.223 4.128 4.350 0.002 0.000 0.366 89 T C -0.082 174.473 174.700 -0.242 0.000 0.760 89 T CA 0.972 62.833 62.100 -0.398 0.000 1.931 89 T CB -1.282 67.145 68.868 -0.736 0.000 1.807 89 T HN 0.756 nan 8.240 nan 0.000 0.790 90 D N -1.224 119.111 120.400 -0.108 0.000 2.945 90 D HA -0.145 4.496 4.640 0.002 0.000 0.225 90 D C 0.153 176.417 176.300 -0.059 0.000 1.158 90 D CA 1.595 55.558 54.000 -0.062 0.000 0.805 90 D CB -1.170 39.608 40.800 -0.038 0.000 1.098 90 D HN 0.666 nan 8.370 nan 0.000 0.426 91 S N -0.857 114.809 115.700 -0.057 0.000 2.607 91 S HA 0.359 4.830 4.470 0.002 0.000 0.303 91 S C -0.115 174.519 174.600 0.057 0.000 1.086 91 S CA -0.721 57.527 58.200 0.080 0.000 0.995 91 S CB 1.971 65.379 63.200 0.346 0.000 1.084 91 S HN 0.119 nan 8.310 nan 0.000 0.507 92 H N 0.319 119.566 119.070 0.296 0.000 2.732 92 H HA 0.248 4.804 4.556 0.001 0.000 0.351 92 H C -0.362 175.117 175.328 0.252 0.000 1.090 92 H CA 0.109 56.292 56.048 0.226 0.000 1.431 92 H CB 0.817 30.857 29.762 0.463 0.000 1.447 92 H HN 0.471 nan 8.280 nan 0.000 0.582 93 C N 6.347 125.630 119.300 -0.027 0.000 2.432 93 C HA 0.487 4.947 4.460 0.002 0.000 0.334 93 C C -0.979 173.908 174.990 -0.172 0.000 1.155 93 C CA -0.704 58.421 59.018 0.178 0.000 1.335 93 C CB -1.382 26.422 27.740 0.106 0.000 1.964 93 C HN 0.627 nan 8.230 nan 0.000 0.444 94 F N 5.404 125.411 119.950 0.096 0.000 2.469 94 F HA 0.700 5.228 4.527 0.001 0.000 0.332 94 F C -0.004 175.720 175.800 -0.126 0.000 1.103 94 F CA -0.769 57.265 58.000 0.057 0.000 0.979 94 F CB 1.463 40.501 39.000 0.063 0.000 1.137 94 F HN 0.398 nan 8.300 nan 0.000 0.463 95 L N 4.318 125.558 121.223 0.029 0.000 2.441 95 L HA 0.472 4.813 4.340 0.002 0.000 0.270 95 L C -1.215 175.586 176.870 -0.114 0.000 0.973 95 L CA -0.520 54.162 54.840 -0.263 0.000 0.842 95 L CB 1.379 43.273 42.059 -0.275 0.000 1.239 95 L HN 0.632 nan 8.230 nan 0.000 0.406 96 K N 5.775 126.108 120.400 -0.112 0.000 2.323 96 K HA 0.396 4.717 4.320 0.002 0.000 0.259 96 K C -1.247 175.329 176.600 -0.039 0.000 0.947 96 K CA -0.793 55.474 56.287 -0.034 0.000 0.819 96 K CB 1.511 34.015 32.500 0.007 0.000 1.109 96 K HN 0.509 nan 8.250 nan 0.000 0.429 97 L N 6.401 127.608 121.223 -0.027 0.000 2.367 97 L HA 0.133 4.474 4.340 0.002 0.000 0.275 97 L C 1.071 177.928 176.870 -0.022 0.000 1.129 97 L CA 0.439 55.265 54.840 -0.023 0.000 0.839 97 L CB 1.007 43.053 42.059 -0.021 0.000 1.133 97 L HN 0.843 nan 8.230 nan 0.000 0.453 98 L N 2.453 123.636 121.223 -0.066 0.000 2.515 98 L HA 0.215 4.556 4.340 0.002 0.000 0.223 98 L C 0.547 177.468 176.870 0.084 0.000 1.079 98 L CA 0.227 55.014 54.840 -0.087 0.000 0.857 98 L CB 0.333 42.055 42.059 -0.561 0.000 1.050 98 L HN 0.640 nan 8.230 nan 0.000 0.476 99 Q N -0.425 119.422 119.800 0.079 0.000 2.378 99 Q HA 0.460 4.801 4.340 0.002 0.000 0.262 99 Q C -0.430 175.646 176.000 0.128 0.000 0.978 99 Q CA 0.234 56.147 55.803 0.185 0.000 0.918 99 Q CB 2.166 31.110 28.738 0.343 0.000 1.415 99 Q HN 0.160 nan 8.270 nan 0.000 0.409 100 G N 2.793 111.653 108.800 0.100 0.000 2.568 100 G HA2 -0.203 3.758 3.960 0.002 0.000 0.222 100 G HA3 -0.203 3.758 3.960 0.002 0.000 0.222 100 G C -1.193 173.716 174.900 0.015 0.000 1.321 100 G CA -0.222 44.916 45.100 0.063 0.000 0.893 100 G HN 0.694 nan 8.290 nan 0.000 0.569 101 N N -0.727 117.961 118.700 -0.020 0.000 2.329 101 N HA 0.696 5.437 4.740 0.002 0.000 0.282 101 N C -1.022 174.410 175.510 -0.131 0.000 1.198 101 N CA -0.564 52.450 53.050 -0.060 0.000 0.790 101 N CB 2.170 40.632 38.487 -0.043 0.000 1.579 101 N HN 0.581 nan 8.380 nan 0.000 0.475 102 L N 0.684 121.802 121.223 -0.175 0.000 2.401 102 L HA 0.468 4.809 4.340 0.002 0.000 0.266 102 L C -0.077 176.669 176.870 -0.208 0.000 0.991 102 L CA -0.755 53.916 54.840 -0.281 0.000 0.818 102 L CB 2.713 44.505 42.059 -0.444 0.000 1.321 102 L HN 0.314 nan 8.230 nan 0.000 0.413 103 K N 2.695 122.969 120.400 -0.209 0.000 2.227 103 K HA 0.289 4.610 4.320 0.002 0.000 0.280 103 K C -0.760 175.738 176.600 -0.170 0.000 1.041 103 K CA -0.378 55.820 56.287 -0.148 0.000 0.905 103 K CB 1.211 33.646 32.500 -0.109 0.000 1.068 103 K HN 0.597 nan 8.250 nan 0.000 0.470 104 E N 3.273 123.393 120.200 -0.132 0.000 2.133 104 E HA 0.193 4.543 4.350 0.002 0.000 0.274 104 E C -1.321 175.226 176.600 -0.089 0.000 0.930 104 E CA -0.614 55.712 56.400 -0.124 0.000 0.770 104 E CB 1.463 31.121 29.700 -0.070 0.000 1.104 104 E HN 0.500 nan 8.360 nan 0.000 0.403 105 T N 5.213 119.723 114.554 -0.073 0.000 2.779 105 T HA 0.378 4.729 4.350 0.002 0.000 0.280 105 T C -0.130 174.489 174.700 -0.135 0.000 0.987 105 T CA -0.571 61.449 62.100 -0.133 0.000 0.966 105 T CB 0.511 69.323 68.868 -0.094 0.000 0.933 105 T HN 0.374 nan 8.240 nan 0.000 0.442 106 L N 3.646 124.703 121.223 -0.276 0.000 2.325 106 L HA 0.665 5.006 4.340 0.002 0.000 0.279 106 L C -0.892 175.700 176.870 -0.463 0.000 1.054 106 L CA -0.754 53.962 54.840 -0.206 0.000 0.804 106 L CB 0.854 42.828 42.059 -0.142 0.000 1.200 106 L HN 0.569 nan 8.230 nan 0.000 0.436 107 F N -0.211 119.643 119.950 -0.159 0.000 2.576 107 F HA 0.362 4.890 4.527 0.001 0.000 0.313 107 F C 0.184 175.833 175.800 -0.253 0.000 1.078 107 F CA -0.946 56.938 58.000 -0.194 0.000 0.921 107 F CB 1.802 40.656 39.000 -0.244 0.000 1.232 107 F HN 0.382 nan 8.300 nan 0.000 0.459 108 D N 0.539 120.942 120.400 0.005 0.000 2.329 108 D HA 0.053 4.694 4.640 0.002 0.000 0.246 108 D C -0.646 175.577 176.300 -0.127 0.000 1.111 108 D CA -0.085 53.896 54.000 -0.033 0.000 0.941 108 D CB 0.826 41.648 40.800 0.037 0.000 1.169 108 D HN 0.348 nan 8.370 nan 0.000 0.441 109 W N 2.133 123.361 121.300 -0.121 0.000 2.264 109 W HA 0.140 4.801 4.660 0.002 0.000 0.331 109 W C -1.242 175.219 176.519 -0.097 0.000 1.364 109 W CA -0.846 56.395 57.345 -0.173 0.000 1.253 109 W CB -0.234 29.156 29.460 -0.117 0.000 1.215 109 W HN 0.157 nan 8.180 nan 0.000 0.561 110 P HA 0.089 nan 4.420 nan 0.000 0.274 110 P C -0.395 176.991 177.300 0.144 0.000 1.256 110 P CA -0.128 63.039 63.100 0.112 0.000 0.795 110 P CB 1.079 32.848 31.700 0.115 0.000 1.038 111 D N 0.213 120.674 120.400 0.102 0.000 2.466 111 D HA 0.135 4.775 4.640 0.002 0.000 0.262 111 D C 1.291 177.640 176.300 0.082 0.000 1.177 111 D CA -0.415 53.633 54.000 0.081 0.000 1.035 111 D CB 0.912 41.747 40.800 0.058 0.000 1.105 111 D HN 0.288 nan 8.370 nan 0.000 0.551 112 K N -0.072 120.365 120.400 0.061 0.000 2.217 112 K HA -0.065 4.256 4.320 0.002 0.000 0.202 112 K C 0.852 177.488 176.600 0.060 0.000 1.051 112 K CA 0.501 56.825 56.287 0.060 0.000 0.952 112 K CB 0.117 32.641 32.500 0.040 0.000 0.736 112 K HN 0.176 nan 8.250 nan 0.000 0.453 113 K N 2.216 122.646 120.400 0.050 0.000 2.412 113 K HA 0.005 4.326 4.320 0.002 0.000 0.281 113 K C -0.255 176.376 176.600 0.052 0.000 1.027 113 K CA -0.005 56.308 56.287 0.044 0.000 0.989 113 K CB 0.840 33.361 32.500 0.035 0.000 0.935 113 K HN -0.164 nan 8.250 nan 0.000 0.475 114 S N 4.044 119.772 115.700 0.047 0.000 2.525 114 S HA 0.053 4.524 4.470 0.002 0.000 0.285 114 S C -0.579 174.047 174.600 0.043 0.000 1.283 114 S CA -0.122 58.107 58.200 0.049 0.000 1.072 114 S CB -0.055 63.164 63.200 0.032 0.000 0.867 114 S HN 0.780 nan 8.310 nan 0.000 0.492 115 N N 2.017 120.747 118.700 0.050 0.000 2.859 115 N HA 0.120 4.861 4.740 0.002 0.000 0.250 115 N C -1.758 173.780 175.510 0.047 0.000 1.341 115 N CA -0.605 52.472 53.050 0.044 0.000 0.881 115 N CB 1.838 40.352 38.487 0.045 0.000 1.516 115 N HN 0.758 nan 8.380 nan 0.000 0.503 116 E N 1.269 121.496 120.200 0.045 0.000 2.376 116 E HA 0.096 4.447 4.350 0.002 0.000 0.266 116 E C -0.381 176.258 176.600 0.066 0.000 1.009 116 E CA 0.336 56.766 56.400 0.050 0.000 0.902 116 E CB 0.449 30.179 29.700 0.050 0.000 0.972 116 E HN 0.340 nan 8.360 nan 0.000 0.439 117 M N 5.140 124.780 119.600 0.066 0.000 2.105 117 M HA 0.230 4.711 4.480 0.002 0.000 0.350 117 M C -0.623 175.829 176.300 0.254 0.000 1.308 117 M CA -0.482 54.883 55.300 0.108 0.000 1.108 117 M CB 0.624 33.194 32.600 -0.049 0.000 1.622 117 M HN 0.349 nan 8.290 nan 0.000 0.468 118 I N 4.905 125.605 120.570 0.218 0.000 2.353 118 I HA 0.221 4.391 4.170 0.002 0.000 0.293 118 I C 0.484 176.636 176.117 0.059 0.000 0.992 118 I CA -0.713 60.681 61.300 0.156 0.000 1.268 118 I CB 1.099 39.136 38.000 0.061 0.000 1.387 118 I HN 0.682 nan 8.210 nan 0.000 0.478 119 K N 5.855 126.162 120.400 -0.156 0.000 2.436 119 K HA 0.114 4.435 4.320 0.002 0.000 0.275 119 K C 0.183 176.573 176.600 -0.350 0.000 0.999 119 K CA -0.120 55.778 56.287 -0.650 0.000 0.980 119 K CB 1.060 33.165 32.500 -0.659 0.000 0.919 119 K HN 0.487 nan 8.250 nan 0.000 0.484 120 K N 0.740 120.919 120.400 -0.368 0.000 2.098 120 K HA -0.031 4.290 4.320 0.002 0.000 0.203 120 K C 0.396 176.889 176.600 -0.179 0.000 1.051 120 K CA 1.022 57.191 56.287 -0.197 0.000 0.957 120 K CB 0.170 32.578 32.500 -0.153 0.000 0.738 120 K HN 0.880 nan 8.250 nan 0.000 0.447 121 S N -0.044 115.520 115.700 -0.227 0.000 2.655 121 S HA 0.311 4.781 4.470 0.002 0.000 0.266 121 S C -1.868 172.623 174.600 -0.182 0.000 1.149 121 S CA -1.244 56.858 58.200 -0.163 0.000 0.818 121 S CB 1.713 64.847 63.200 -0.110 0.000 1.130 121 S HN 0.249 nan 8.310 nan 0.000 0.476 122 E N -0.239 119.885 120.200 -0.126 0.000 2.392 122 E HA 0.764 5.115 4.350 0.002 0.000 0.279 122 E C -1.173 175.380 176.600 -0.077 0.000 0.964 122 E CA -1.215 55.118 56.400 -0.111 0.000 0.777 122 E CB 2.021 31.655 29.700 -0.109 0.000 1.249 122 E HN 0.990 nan 8.360 nan 0.000 0.449 123 R N 0.140 120.598 120.500 -0.070 0.000 2.734 123 R HA 0.565 4.905 4.340 0.002 0.000 0.271 123 R C -1.336 174.928 176.300 -0.060 0.000 1.021 123 R CA -0.974 55.093 56.100 -0.055 0.000 0.893 123 R CB 1.792 32.066 30.300 -0.043 0.000 1.244 123 R HN 0.387 nan 8.270 nan 0.000 0.464 124 T N 2.683 117.207 114.554 -0.051 0.000 2.743 124 T HA 0.364 4.715 4.350 0.002 0.000 0.292 124 T C -0.110 174.559 174.700 -0.052 0.000 0.972 124 T CA -0.629 61.437 62.100 -0.056 0.000 0.967 124 T CB 0.468 69.310 68.868 -0.044 0.000 0.926 124 T HN 0.253 nan 8.240 nan 0.000 0.459 125 L N 4.580 125.762 121.223 -0.068 0.000 2.276 125 L HA 0.515 4.856 4.340 0.002 0.000 0.286 125 L C 0.890 177.729 176.870 -0.051 0.000 1.061 125 L CA -0.651 54.154 54.840 -0.057 0.000 0.807 125 L CB 0.704 42.720 42.059 -0.073 0.000 1.177 125 L HN 0.395 nan 8.230 nan 0.000 0.429 126 R N 1.444 121.925 120.500 -0.031 0.000 2.782 126 R HA 0.297 4.638 4.340 0.002 0.000 0.258 126 R C -0.289 176.004 176.300 -0.011 0.000 1.055 126 R CA -1.022 55.066 56.100 -0.020 0.000 1.065 126 R CB 1.351 31.643 30.300 -0.013 0.000 1.172 126 R HN 0.535 nan 8.270 nan 0.000 0.510 127 E N 1.107 121.307 120.200 0.001 0.000 2.608 127 E HA -0.238 4.112 4.350 0.002 0.000 0.259 127 E C -0.400 176.202 176.600 0.003 0.000 0.951 127 E CA 0.935 57.342 56.400 0.012 0.000 0.945 127 E CB 0.054 29.771 29.700 0.029 0.000 0.916 127 E HN 0.654 nan 8.360 nan 0.000 0.477 128 N N 1.105 119.805 118.700 0.001 0.000 2.955 128 N HA -0.281 4.460 4.740 0.002 0.000 0.230 128 N C -0.239 175.271 175.510 -0.000 0.000 0.891 128 N CA 1.099 54.144 53.050 -0.008 0.000 1.002 128 N CB -0.622 37.850 38.487 -0.024 0.000 1.063 128 N HN 0.651 nan 8.380 nan 0.000 0.601 129 Q N 0.885 120.685 119.800 -0.000 0.000 2.352 129 Q HA 0.357 4.698 4.340 0.002 0.000 0.260 129 Q C -0.878 175.131 176.000 0.014 0.000 0.976 129 Q CA 0.051 55.858 55.803 0.006 0.000 0.881 129 Q CB 0.980 29.717 28.738 -0.001 0.000 1.235 129 Q HN 0.375 nan 8.270 nan 0.000 0.419 130 C N 3.623 122.944 119.300 0.035 0.000 2.319 130 C HA 0.860 5.321 4.460 0.002 0.000 0.323 130 C C -0.217 174.827 174.990 0.090 0.000 1.277 130 C CA -0.291 58.765 59.018 0.064 0.000 1.517 130 C CB -0.110 27.686 27.740 0.092 0.000 2.206 130 C HN 0.862 nan 8.230 nan 0.000 0.486 131 A N 4.671 127.541 122.820 0.083 0.000 2.281 131 A HA 0.823 5.144 4.320 0.002 0.000 0.329 131 A C -1.510 176.161 177.584 0.144 0.000 1.122 131 A CA -0.382 51.711 52.037 0.092 0.000 0.850 131 A CB 0.867 19.895 19.000 0.048 0.000 1.207 131 A HN 1.123 nan 8.150 nan 0.000 0.495 132 Y N -0.116 120.150 120.300 -0.056 0.000 2.492 132 Y HA 0.721 5.272 4.550 0.001 0.000 0.346 132 Y C -1.135 174.648 175.900 -0.195 0.000 0.997 132 Y CA -0.996 56.988 58.100 -0.194 0.000 1.025 132 Y CB 1.533 39.860 38.460 -0.221 0.000 1.263 132 Y HN 0.780 nan 8.280 nan 0.000 0.454 133 I N 5.243 125.148 120.570 -1.109 0.000 2.913 133 I HA 0.501 4.672 4.170 0.002 0.000 0.302 133 I C -2.080 173.377 176.117 -1.101 0.000 1.246 133 I CA -0.660 60.070 61.300 -0.949 0.000 1.010 133 I CB 2.132 39.687 38.000 -0.741 0.000 1.259 133 I HN 0.930 nan 8.210 nan 0.000 0.434 134 N N 2.454 120.776 118.700 -0.631 0.000 2.732 134 N HA 0.346 5.087 4.740 0.002 0.000 0.259 134 N C -0.611 174.850 175.510 -0.082 0.000 1.402 134 N CA -0.696 52.152 53.050 -0.337 0.000 0.829 134 N CB 0.791 39.148 38.487 -0.217 0.000 1.495 134 N HN 0.336 nan 8.380 nan 0.000 0.511 135 D N -0.495 119.943 120.400 0.064 0.000 2.221 135 D HA -0.157 4.484 4.640 0.002 0.000 0.204 135 D C 1.468 177.940 176.300 0.288 0.000 0.982 135 D CA 1.878 56.056 54.000 0.297 0.000 0.857 135 D CB -0.264 40.715 40.800 0.298 0.000 0.934 135 D HN 0.659 nan 8.370 nan 0.000 0.475 136 S N -0.207 115.555 115.700 0.103 0.000 2.402 136 S HA -0.075 4.396 4.470 0.002 0.000 0.229 136 S C 2.128 176.788 174.600 0.100 0.000 1.021 136 S CA 0.411 58.655 58.200 0.072 0.000 0.974 136 S CB -0.393 62.830 63.200 0.038 0.000 0.800 136 S HN 0.261 nan 8.310 nan 0.000 0.484 137 I N 1.396 122.008 120.570 0.069 0.000 2.333 137 I HA 0.275 4.446 4.170 0.002 0.000 0.246 137 I C 1.659 177.801 176.117 0.043 0.000 1.106 137 I CA 0.873 62.193 61.300 0.033 0.000 1.411 137 I CB -0.472 37.508 38.000 -0.035 0.000 1.082 137 I HN 0.644 nan 8.210 nan 0.000 0.420 138 G N -0.034 108.793 108.800 0.045 0.000 2.350 138 G HA2 0.215 4.176 3.960 0.002 0.000 0.276 138 G HA3 0.215 4.176 3.960 0.002 0.000 0.276 138 G C -1.466 173.250 174.900 -0.306 0.000 1.313 138 G CA -0.899 44.147 45.100 -0.089 0.000 0.903 138 G HN -0.034 nan 8.290 nan 0.000 0.490 139 L N 0.805 121.748 121.223 -0.465 0.000 2.322 139 L HA 0.839 5.180 4.340 0.002 0.000 0.269 139 L C 0.444 177.225 176.870 -0.149 0.000 1.012 139 L CA -1.089 53.453 54.840 -0.495 0.000 0.815 139 L CB 2.124 43.680 42.059 -0.839 0.000 1.295 139 L HN 1.012 nan 8.230 nan 0.000 0.438 140 H N -0.568 118.357 119.070 -0.242 0.000 2.990 140 H HA 0.643 5.200 4.556 0.002 0.000 0.343 140 H C -1.523 173.698 175.328 -0.178 0.000 1.270 140 H CA -1.266 54.724 56.048 -0.097 0.000 1.118 140 H CB 2.284 31.999 29.762 -0.079 0.000 1.861 140 H HN 0.451 nan 8.280 nan 0.000 0.544 141 R N 1.748 122.277 120.500 0.048 0.000 2.670 141 R HA 0.559 4.899 4.340 0.002 0.000 0.289 141 R C -1.845 174.341 176.300 -0.190 0.000 0.965 141 R CA -0.886 55.205 56.100 -0.015 0.000 0.899 141 R CB 2.467 32.855 30.300 0.146 0.000 1.173 141 R HN 0.477 nan 8.270 nan 0.000 0.456 142 V N 3.363 123.167 119.914 -0.184 0.000 2.540 142 V HA 0.445 4.566 4.120 0.002 0.000 0.302 142 V C -0.824 175.044 176.094 -0.377 0.000 1.035 142 V CA -0.673 61.421 62.300 -0.345 0.000 0.873 142 V CB 1.874 33.469 31.823 -0.381 0.000 0.992 142 V HN 0.834 nan 8.190 nan 0.000 0.428 143 E N 2.651 122.606 120.200 -0.409 0.000 2.308 143 E HA 0.335 4.686 4.350 0.002 0.000 0.275 143 E C -1.176 175.222 176.600 -0.336 0.000 0.890 143 E CA -0.884 55.343 56.400 -0.288 0.000 0.754 143 E CB 2.278 31.920 29.700 -0.098 0.000 1.207 143 E HN 0.576 nan 8.360 nan 0.000 0.426 144 N N 2.162 120.726 118.700 -0.227 0.000 2.469 144 N HA 0.063 4.804 4.740 0.002 0.000 0.239 144 N C 0.307 175.777 175.510 -0.066 0.000 1.053 144 N CA -0.312 52.649 53.050 -0.149 0.000 0.937 144 N CB 1.199 39.680 38.487 -0.010 0.000 1.163 144 N HN 0.409 nan 8.380 nan 0.000 0.509 145 V N 1.084 120.951 119.914 -0.079 0.000 3.623 145 V HA 0.198 4.319 4.120 0.002 0.000 0.271 145 V C 0.986 177.036 176.094 -0.072 0.000 1.248 145 V CA -0.268 61.994 62.300 -0.063 0.000 1.156 145 V CB -0.742 31.062 31.823 -0.032 0.000 0.870 145 V HN 0.501 nan 8.190 nan 0.000 0.453 146 S N 0.257 115.927 115.700 -0.050 0.000 2.562 146 S HA 0.136 4.607 4.470 0.002 0.000 0.281 146 S C 0.972 175.528 174.600 -0.073 0.000 1.333 146 S CA -0.099 58.096 58.200 -0.008 0.000 1.052 146 S CB 0.064 63.269 63.200 0.008 0.000 0.884 146 S HN 0.678 nan 8.310 nan 0.000 0.506 147 H N 2.397 121.469 119.070 0.003 0.000 2.563 147 H HA 0.093 4.650 4.556 0.002 0.000 0.264 147 H C 1.546 176.869 175.328 -0.008 0.000 0.957 147 H CA 1.301 57.349 56.048 0.002 0.000 1.173 147 H CB 0.484 30.249 29.762 0.005 0.000 1.420 147 H HN 0.812 nan 8.280 nan 0.000 0.551 148 T N -2.729 111.879 114.554 0.091 0.000 3.009 148 T HA 0.123 4.474 4.350 0.002 0.000 0.267 148 T C 0.358 175.067 174.700 0.014 0.000 0.942 148 T CA -0.288 61.840 62.100 0.045 0.000 0.883 148 T CB 0.969 69.865 68.868 0.046 0.000 1.192 148 T HN -0.058 nan 8.240 nan 0.000 0.524 149 E N 2.578 122.788 120.200 0.017 0.000 2.216 149 E HA 0.455 4.805 4.350 0.002 0.000 0.260 149 E C -3.032 173.588 176.600 0.033 0.000 0.880 149 E CA -2.357 54.054 56.400 0.019 0.000 0.765 149 E CB 2.285 32.005 29.700 0.034 0.000 1.174 149 E HN 0.190 nan 8.360 nan 0.000 0.417 150 P HA 0.161 nan 4.420 nan 0.000 0.272 150 P C -1.007 176.435 177.300 0.237 0.000 1.223 150 P CA -0.042 63.127 63.100 0.116 0.000 0.784 150 P CB 0.807 32.455 31.700 -0.086 0.000 0.923 151 A N 1.971 125.010 122.820 0.365 0.000 2.356 151 A HA 0.712 5.033 4.320 0.002 0.000 0.323 151 A C -1.144 176.721 177.584 0.469 0.000 1.119 151 A CA -0.588 51.635 52.037 0.310 0.000 0.790 151 A CB 1.136 20.208 19.000 0.119 0.000 1.273 151 A HN 0.322 nan 8.150 nan 0.000 0.452 152 V N 1.635 121.723 119.914 0.289 0.000 2.577 152 V HA 0.668 4.789 4.120 0.002 0.000 0.303 152 V C -0.159 175.969 176.094 0.056 0.000 1.042 152 V CA -0.323 62.057 62.300 0.134 0.000 0.872 152 V CB 1.789 33.523 31.823 -0.147 0.000 0.998 152 V HN 1.182 nan 8.190 nan 0.000 0.423 153 S N 4.417 120.222 115.700 0.176 0.000 2.568 153 S HA 0.867 5.338 4.470 0.002 0.000 0.293 153 S C -1.156 173.550 174.600 0.178 0.000 1.089 153 S CA -0.810 57.501 58.200 0.185 0.000 0.945 153 S CB 2.289 65.747 63.200 0.430 0.000 1.077 153 S HN 0.637 nan 8.310 nan 0.000 0.485 154 L N 2.550 123.820 121.223 0.079 0.000 2.287 154 L HA 0.533 4.874 4.340 0.002 0.000 0.287 154 L C -0.931 175.971 176.870 0.054 0.000 1.022 154 L CA -0.070 54.800 54.840 0.049 0.000 0.814 154 L CB 0.530 42.561 42.059 -0.046 0.000 1.217 154 L HN 0.858 nan 8.230 nan 0.000 0.420 155 H N 5.676 124.693 119.070 -0.089 0.000 2.495 155 H HA 0.493 5.050 4.556 0.001 0.000 0.348 155 H C -1.235 173.885 175.328 -0.345 0.000 1.113 155 H CA -0.875 55.053 56.048 -0.200 0.000 1.195 155 H CB 2.752 32.401 29.762 -0.187 0.000 1.521 155 H HN 0.531 nan 8.280 nan 0.000 0.509 156 L N 3.924 124.964 121.223 -0.305 0.000 2.381 156 L HA 0.390 4.731 4.340 0.002 0.000 0.274 156 L C -1.668 175.081 176.870 -0.203 0.000 0.988 156 L CA -0.663 54.033 54.840 -0.240 0.000 0.824 156 L CB 1.128 43.051 42.059 -0.226 0.000 1.263 156 L HN 0.597 nan 8.230 nan 0.000 0.410 157 Y N 3.054 123.541 120.300 0.311 0.000 2.376 157 Y HA 0.556 5.107 4.550 0.001 0.000 0.340 157 Y C -0.009 176.126 175.900 0.392 0.000 0.965 157 Y CA -0.739 57.598 58.100 0.395 0.000 1.078 157 Y CB 2.392 41.031 38.460 0.298 0.000 1.193 157 Y HN 0.495 nan 8.280 nan 0.000 0.452 158 S N 4.896 120.991 115.700 0.658 0.000 2.677 158 S HA 0.552 5.023 4.470 0.002 0.000 0.283 158 S C -2.984 171.958 174.600 0.570 0.000 1.159 158 S CA -1.620 56.926 58.200 0.578 0.000 1.001 158 S CB 1.238 64.825 63.200 0.646 0.000 1.032 158 S HN 0.254 nan 8.310 nan 0.000 0.487 159 P HA 0.353 nan 4.420 nan 0.000 0.273 159 P C -2.699 174.845 177.300 0.407 0.000 1.250 159 P CA -1.208 62.109 63.100 0.362 0.000 0.793 159 P CB -0.169 31.694 31.700 0.271 0.000 1.011 160 P HA 0.214 nan 4.420 nan 0.000 0.272 160 P C -1.040 176.442 177.300 0.303 0.000 1.223 160 P CA 0.250 63.505 63.100 0.257 0.000 0.784 160 P CB 0.144 31.938 31.700 0.157 0.000 0.923 161 F N -1.174 118.852 119.950 0.128 0.000 2.601 161 F HA 0.555 5.082 4.527 0.001 0.000 0.309 161 F C 0.041 175.830 175.800 -0.018 0.000 1.089 161 F CA -0.783 57.241 58.000 0.041 0.000 0.940 161 F CB 1.196 40.202 39.000 0.010 0.000 1.273 161 F HN 0.072 nan 8.300 nan 0.000 0.450 162 D N 0.569 121.027 120.400 0.098 0.000 2.417 162 D HA 0.092 4.732 4.640 0.002 0.000 0.207 162 D C 0.291 176.580 176.300 -0.017 0.000 1.075 162 D CA 1.005 54.975 54.000 -0.050 0.000 0.851 162 D CB 0.988 41.765 40.800 -0.037 0.000 0.976 162 D HN 0.712 nan 8.370 nan 0.000 0.505 163 T N -1.100 113.517 114.554 0.105 0.000 2.903 163 T HA 0.665 5.016 4.350 0.002 0.000 0.299 163 T C 0.003 174.692 174.700 -0.019 0.000 1.093 163 T CA -0.828 61.268 62.100 -0.007 0.000 1.002 163 T CB 2.278 71.098 68.868 -0.080 0.000 1.127 163 T HN 0.220 nan 8.240 nan 0.000 0.488 164 C N 0.184 119.370 119.300 -0.191 0.000 3.266 164 C HA 0.824 5.285 4.460 0.002 0.000 0.369 164 C C -1.305 173.379 174.990 -0.510 0.000 1.580 164 C CA -1.135 57.688 59.018 -0.325 0.000 1.165 164 C CB 0.077 27.729 27.740 -0.146 0.000 1.835 164 C HN 1.187 nan 8.230 nan 0.000 0.433 165 H N 0.083 119.105 119.070 -0.080 0.000 2.569 165 H HA 0.782 5.338 4.556 0.001 0.000 0.357 165 H C 0.126 175.337 175.328 -0.196 0.000 1.153 165 H CA 0.556 56.478 56.048 -0.210 0.000 1.193 165 H CB 1.639 31.166 29.762 -0.392 0.000 1.602 165 H HN 1.077 nan 8.280 nan 0.000 0.523 166 A N 2.657 125.371 122.820 -0.175 0.000 2.324 166 A HA 0.627 4.948 4.320 0.002 0.000 0.330 166 A C -1.248 176.128 177.584 -0.347 0.000 1.165 166 A CA -0.540 51.443 52.037 -0.090 0.000 0.813 166 A CB 0.307 19.282 19.000 -0.041 0.000 1.197 166 A HN 0.558 nan 8.150 nan 0.000 0.484 167 F N 1.022 120.925 119.950 -0.078 0.000 2.458 167 F HA 0.304 4.832 4.527 0.001 0.000 0.336 167 F C 0.345 176.077 175.800 -0.113 0.000 1.114 167 F CA -0.528 57.398 58.000 -0.123 0.000 0.987 167 F CB 1.801 40.671 39.000 -0.217 0.000 1.130 167 F HN 0.569 nan 8.300 nan 0.000 0.458 168 D N 3.012 123.452 120.400 0.067 0.000 2.325 168 D HA 0.002 4.643 4.640 0.002 0.000 0.251 168 D C 0.903 177.212 176.300 0.015 0.000 1.196 168 D CA 0.259 54.285 54.000 0.044 0.000 0.866 168 D CB 1.273 42.118 40.800 0.075 0.000 1.101 168 D HN 0.724 nan 8.370 nan 0.000 0.476 169 Q N 3.557 123.332 119.800 -0.042 0.000 2.234 169 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 169 Q C 1.248 177.242 176.000 -0.011 0.000 0.980 169 Q CA 1.039 56.790 55.803 -0.086 0.000 0.869 169 Q CB 0.339 29.025 28.738 -0.086 0.000 0.912 169 Q HN 0.352 nan 8.270 nan 0.000 0.436 170 R N -0.849 119.659 120.500 0.013 0.000 2.153 170 R HA -0.020 4.321 4.340 0.002 0.000 0.218 170 R C 2.016 178.336 176.300 0.033 0.000 1.072 170 R CA 1.669 57.784 56.100 0.025 0.000 0.990 170 R CB -0.184 30.128 30.300 0.021 0.000 0.889 170 R HN 0.446 nan 8.270 nan 0.000 0.452 171 T N -5.530 109.052 114.554 0.047 0.000 2.954 171 T HA 0.256 4.607 4.350 0.002 0.000 0.252 171 T C 1.345 176.102 174.700 0.096 0.000 0.983 171 T CA 0.677 62.816 62.100 0.065 0.000 0.941 171 T CB 0.922 69.829 68.868 0.066 0.000 1.141 171 T HN 0.279 nan 8.240 nan 0.000 0.500 172 G N 1.334 110.201 108.800 0.111 0.000 2.175 172 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 172 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 172 G C -0.051 174.984 174.900 0.225 0.000 0.982 172 G CA 0.278 45.474 45.100 0.159 0.000 0.641 172 G HN 1.039 nan 8.290 nan 0.000 0.527 173 H N 1.699 120.807 119.070 0.063 0.000 2.815 173 H HA 0.540 5.097 4.556 0.002 0.000 0.350 173 H C 0.761 176.025 175.328 -0.106 0.000 1.080 173 H CA 0.834 56.883 56.048 0.001 0.000 1.433 173 H CB 0.533 30.284 29.762 -0.018 0.000 1.432 173 H HN 0.601 nan 8.280 nan 0.000 0.592 174 K N 3.559 123.481 120.400 -0.796 0.000 2.267 174 K HA 0.393 4.714 4.320 0.002 0.000 0.246 174 K C -1.081 175.103 176.600 -0.693 0.000 0.954 174 K CA -1.169 54.601 56.287 -0.861 0.000 0.824 174 K CB 1.574 33.388 32.500 -1.144 0.000 1.167 174 K HN 0.798 nan 8.250 nan 0.000 0.431 175 N N 1.240 119.701 118.700 -0.397 0.000 2.242 175 N HA 0.179 4.919 4.740 0.002 0.000 0.292 175 N C -1.625 173.832 175.510 -0.089 0.000 1.125 175 N CA -0.986 51.958 53.050 -0.176 0.000 0.783 175 N CB 2.239 40.670 38.487 -0.093 0.000 1.558 175 N HN 0.698 nan 8.380 nan 0.000 0.472 176 K N 1.151 121.523 120.400 -0.046 0.000 2.298 176 K HA 0.369 4.690 4.320 0.002 0.000 0.280 176 K C -1.067 175.444 176.600 -0.148 0.000 1.032 176 K CA -0.423 55.772 56.287 -0.153 0.000 0.958 176 K CB 0.741 33.169 32.500 -0.119 0.000 0.978 176 K HN 0.416 nan 8.250 nan 0.000 0.472 177 V N 2.949 122.751 119.914 -0.187 0.000 2.735 177 V HA 0.281 4.402 4.120 0.002 0.000 0.310 177 V C -0.570 175.439 176.094 -0.143 0.000 1.061 177 V CA -0.848 61.367 62.300 -0.141 0.000 0.913 177 V CB 2.306 34.052 31.823 -0.128 0.000 1.005 177 V HN 0.855 nan 8.190 nan 0.000 0.428 178 T N 5.628 120.106 114.554 -0.127 0.000 2.771 178 T HA 0.574 4.925 4.350 0.002 0.000 0.281 178 T C -0.133 174.469 174.700 -0.163 0.000 0.982 178 T CA -0.263 61.760 62.100 -0.128 0.000 0.978 178 T CB 0.905 69.709 68.868 -0.107 0.000 0.930 178 T HN 0.453 nan 8.240 nan 0.000 0.447 179 M N 2.842 122.320 119.600 -0.203 0.000 2.342 179 M HA 0.462 4.943 4.480 0.002 0.000 0.332 179 M C 0.577 176.664 176.300 -0.356 0.000 1.166 179 M CA -0.548 54.580 55.300 -0.286 0.000 1.086 179 M CB 1.379 33.776 32.600 -0.338 0.000 1.541 179 M HN 0.697 nan 8.290 nan 0.000 0.462 180 T N -1.301 113.028 114.554 -0.374 0.000 2.916 180 T HA 0.668 5.018 4.350 0.002 0.000 0.292 180 T C -0.911 173.546 174.700 -0.406 0.000 1.055 180 T CA -0.806 61.086 62.100 -0.347 0.000 1.009 180 T CB 1.107 69.866 68.868 -0.183 0.000 1.118 180 T HN 0.255 nan 8.240 nan 0.000 0.497 181 F N 1.367 121.256 119.950 -0.100 0.000 2.410 181 F HA 0.417 4.945 4.527 0.001 0.000 0.349 181 F C 1.567 177.331 175.800 -0.061 0.000 1.117 181 F CA -0.994 56.947 58.000 -0.097 0.000 1.104 181 F CB 1.225 40.148 39.000 -0.127 0.000 1.122 181 F HN 0.917 nan 8.300 nan 0.000 0.483 182 H N 1.164 120.273 119.070 0.065 0.000 2.395 182 H HA 0.050 4.607 4.556 0.002 0.000 0.299 182 H C 0.346 175.681 175.328 0.011 0.000 1.070 182 H CA 1.293 57.339 56.048 -0.004 0.000 1.356 182 H CB 0.446 30.178 29.762 -0.049 0.000 1.401 182 H HN 0.483 nan 8.280 nan 0.000 0.524 183 S N -1.149 114.583 115.700 0.054 0.000 2.596 183 S HA 0.562 5.033 4.470 0.002 0.000 0.270 183 S C -1.422 173.085 174.600 -0.156 0.000 1.155 183 S CA -1.224 56.945 58.200 -0.051 0.000 0.827 183 S CB 2.989 66.193 63.200 0.007 0.000 1.130 183 S HN 0.235 nan 8.310 nan 0.000 0.467 184 K N 0.810 121.071 120.400 -0.232 0.000 2.541 184 K HA 0.542 4.863 4.320 0.002 0.000 0.250 184 K C -1.458 174.904 176.600 -0.396 0.000 0.950 184 K CA -0.806 55.128 56.287 -0.588 0.000 0.805 184 K CB 1.011 33.140 32.500 -0.617 0.000 1.166 184 K HN 0.602 nan 8.250 nan 0.000 0.430 185 F N 1.521 121.489 119.950 0.030 0.000 3.091 185 F HA -0.256 4.272 4.527 0.002 0.000 0.288 185 F C 1.062 176.966 175.800 0.174 0.000 0.907 185 F CA 1.272 59.361 58.000 0.148 0.000 1.028 185 F CB -2.283 36.747 39.000 0.049 0.000 1.022 185 F HN 1.054 nan 8.300 nan 0.000 0.665 186 G N -1.408 107.546 108.800 0.257 0.000 2.176 186 G HA2 -0.278 3.683 3.960 0.002 0.000 0.253 186 G HA3 -0.278 3.683 3.960 0.002 0.000 0.253 186 G C 0.068 174.997 174.900 0.049 0.000 0.979 186 G CA -0.009 45.141 45.100 0.084 0.000 0.641 186 G HN 0.446 nan 8.290 nan 0.000 0.530 187 I N 0.892 121.494 120.570 0.054 0.000 2.354 187 I HA 0.461 4.632 4.170 0.002 0.000 0.292 187 I C 0.846 176.948 176.117 -0.024 0.000 0.989 187 I CA -1.488 59.825 61.300 0.022 0.000 1.188 187 I CB 1.402 39.431 38.000 0.047 0.000 1.342 187 I HN 0.212 nan 8.210 nan 0.000 0.457 188 R N 4.485 124.956 120.500 -0.049 0.000 2.522 188 R HA 0.192 4.533 4.340 0.002 0.000 0.284 188 R C -0.193 176.044 176.300 -0.106 0.000 1.032 188 R CA 0.325 56.349 56.100 -0.126 0.000 1.049 188 R CB 0.246 30.465 30.300 -0.136 0.000 0.956 188 R HN 0.777 nan 8.270 nan 0.000 0.422 189 T N 4.222 118.696 114.554 -0.134 0.000 3.241 189 T HA 0.418 4.769 4.350 0.002 0.000 0.387 189 T C -2.086 172.564 174.700 -0.084 0.000 1.451 189 T CA -1.494 60.561 62.100 -0.074 0.000 1.363 189 T CB 0.783 69.629 68.868 -0.036 0.000 1.074 189 T HN 0.536 nan 8.240 nan 0.000 0.598 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 190 P CB 0.000 31.666 31.700 -0.056 0.000 0.726