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 2pmi_1_B DATA FIRST_RESID 17 DATA SEQUENCE GIPKVILPAD FNKCSRTDLV VLISRMLVSL IAINENSXXX XXXXXITLTR DATA SEQUENCE YHSKIPPNIS IFNYFIRLTK FSSLEHCVLM TSLYYIDLLQ TVYPDFTLNS DATA SEQUENCE LTAHRFLLTA TTVATKGLCD SFSTNAHYAK VGGVRCHELN ILENDFLKRV DATA SEQUENCE NYRIIPRDHN ITLCSIEQKQ KKFVIDKNXX XXXXXXXXSY VNRPKSGYNV DATA SEQUENCE LDKYYRRIVQ LVGSFNASPD KSRKVDYVLP P 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 17 G C 0.000 174.868 174.900 -0.054 0.000 0.946 17 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 18 I N 0.109 120.634 120.570 -0.075 0.000 2.769 18 I HA 0.679 4.850 4.170 0.001 0.000 0.298 18 I C -2.307 173.728 176.117 -0.137 0.000 1.128 18 I CA -2.585 58.628 61.300 -0.145 0.000 1.031 18 I CB 1.807 39.663 38.000 -0.240 0.000 1.235 18 I HN 0.243 nan 8.210 nan 0.000 0.423 19 P HA 0.025 nan 4.420 nan 0.000 0.273 19 P C -0.868 176.338 177.300 -0.156 0.000 1.237 19 P CA -0.193 62.819 63.100 -0.147 0.000 0.813 19 P CB 0.320 31.918 31.700 -0.170 0.000 0.930 20 K N 0.439 120.754 120.400 -0.141 0.000 3.088 20 K HA 0.291 4.612 4.320 0.001 0.000 0.193 20 K C -0.926 175.601 176.600 -0.121 0.000 1.176 20 K CA -0.458 55.751 56.287 -0.130 0.000 0.907 20 K CB 0.617 33.074 32.500 -0.072 0.000 1.139 20 K HN 0.254 nan 8.250 nan 0.000 0.597 21 V N 3.551 123.348 119.914 -0.196 0.000 2.843 21 V HA 0.306 4.427 4.120 0.001 0.000 0.305 21 V C -0.270 175.808 176.094 -0.027 0.000 1.065 21 V CA 0.137 62.363 62.300 -0.124 0.000 1.116 21 V CB 0.522 32.234 31.823 -0.185 0.000 0.968 21 V HN 0.507 nan 8.190 nan 0.000 0.487 22 I N 6.918 127.507 120.570 0.032 0.000 2.355 22 I HA 0.368 4.538 4.170 0.001 0.000 0.288 22 I C -0.098 176.091 176.117 0.120 0.000 0.999 22 I CA -0.345 60.998 61.300 0.071 0.000 1.163 22 I CB 1.436 39.464 38.000 0.046 0.000 1.316 22 I HN 0.531 nan 8.210 nan 0.000 0.454 23 L N 7.756 129.084 121.223 0.175 0.000 2.439 23 L HA 0.454 4.794 4.340 0.001 0.000 0.261 23 L C -2.219 174.767 176.870 0.194 0.000 1.153 23 L CA -1.670 53.305 54.840 0.226 0.000 0.808 23 L CB 0.163 42.412 42.059 0.316 0.000 1.126 23 L HN 0.300 nan 8.230 nan 0.000 0.460 24 P HA 0.131 nan 4.420 nan 0.000 0.277 24 P C -0.250 177.196 177.300 0.243 0.000 1.240 24 P CA -0.388 62.806 63.100 0.157 0.000 0.798 24 P CB 1.040 32.794 31.700 0.090 0.000 0.979 25 A N 1.138 124.062 122.820 0.173 0.000 2.121 25 A HA -0.076 4.245 4.320 0.001 0.000 0.218 25 A C 0.843 178.576 177.584 0.249 0.000 1.154 25 A CA 1.252 53.422 52.037 0.221 0.000 0.679 25 A CB -0.762 18.311 19.000 0.123 0.000 0.795 25 A HN 0.515 nan 8.150 nan 0.000 0.458 26 D N -0.539 119.912 120.400 0.085 0.000 2.427 26 D HA 0.343 4.983 4.640 0.001 0.000 0.226 26 D C 0.783 176.903 176.300 -0.300 0.000 1.076 26 D CA -0.969 52.957 54.000 -0.124 0.000 0.849 26 D CB 0.264 40.949 40.800 -0.191 0.000 1.052 26 D HN 0.267 nan 8.370 nan 0.000 0.515 27 F N 2.878 122.492 119.950 -0.560 0.000 2.449 27 F HA -0.069 4.458 4.527 0.001 0.000 0.299 27 F C 1.369 176.927 175.800 -0.404 0.000 1.092 27 F CA 0.402 57.915 58.000 -0.811 0.000 1.446 27 F CB -0.553 37.808 39.000 -1.065 0.000 1.084 27 F HN 0.211 nan 8.300 nan 0.000 0.567 28 N N 1.409 119.653 118.700 -0.759 0.000 2.250 28 N HA -0.085 4.655 4.740 0.001 0.000 0.181 28 N C 0.995 176.148 175.510 -0.595 0.000 1.017 28 N CA 1.008 53.592 53.050 -0.776 0.000 0.866 28 N CB -0.191 37.882 38.487 -0.690 0.000 0.985 28 N HN 0.459 nan 8.380 nan 0.000 0.429 29 K N 0.318 120.510 120.400 -0.346 0.000 2.551 29 K HA 0.109 4.429 4.320 0.001 0.000 0.204 29 K C 0.009 176.563 176.600 -0.077 0.000 1.033 29 K CA -0.210 55.965 56.287 -0.186 0.000 1.187 29 K CB 0.133 32.557 32.500 -0.126 0.000 0.900 29 K HN 0.086 nan 8.250 nan 0.000 0.499 30 C N 0.192 119.457 119.300 -0.058 0.000 2.493 30 C HA 0.375 4.835 4.460 0.001 0.000 0.326 30 C C 0.595 175.696 174.990 0.184 0.000 1.200 30 C CA -0.827 58.241 59.018 0.083 0.000 1.739 30 C CB 1.385 29.180 27.740 0.092 0.000 2.300 30 C HN 0.449 nan 8.230 nan 0.000 0.500 31 S N 3.902 119.701 115.700 0.166 0.000 2.555 31 S HA 0.097 4.567 4.470 0.001 0.000 0.293 31 S C 1.408 176.069 174.600 0.101 0.000 1.248 31 S CA 0.168 58.456 58.200 0.147 0.000 1.096 31 S CB 0.159 63.440 63.200 0.135 0.000 0.881 31 S HN 0.891 nan 8.310 nan 0.000 0.498 32 R N 2.993 123.500 120.500 0.012 0.000 2.170 32 R HA -0.106 4.235 4.340 0.001 0.000 0.242 32 R C 2.049 178.282 176.300 -0.112 0.000 1.145 32 R CA 2.038 58.025 56.100 -0.188 0.000 0.984 32 R CB -0.692 29.407 30.300 -0.335 0.000 0.869 32 R HN 0.666 nan 8.270 nan 0.000 0.455 33 T N 0.653 115.195 114.554 -0.019 0.000 2.770 33 T HA -0.096 4.255 4.350 0.001 0.000 0.263 33 T C 1.151 175.920 174.700 0.114 0.000 1.039 33 T CA 1.260 63.388 62.100 0.047 0.000 1.142 33 T CB -0.206 68.719 68.868 0.094 0.000 0.868 33 T HN 0.199 nan 8.240 nan 0.000 0.435 34 D N 1.089 121.567 120.400 0.129 0.000 2.182 34 D HA -0.038 4.603 4.640 0.001 0.000 0.201 34 D C 2.078 178.348 176.300 -0.050 0.000 0.986 34 D CA 0.645 54.714 54.000 0.114 0.000 0.847 34 D CB -0.270 40.666 40.800 0.228 0.000 0.942 34 D HN 0.319 nan 8.370 nan 0.000 0.467 35 L N 0.209 121.429 121.223 -0.005 0.000 1.973 35 L HA -0.160 4.180 4.340 0.001 0.000 0.208 35 L C 2.579 179.443 176.870 -0.011 0.000 1.073 35 L CA 0.700 55.532 54.840 -0.012 0.000 0.746 35 L CB -0.585 41.460 42.059 -0.023 0.000 0.891 35 L HN -0.079 nan 8.230 nan 0.000 0.433 36 V N 0.287 120.140 119.914 -0.102 0.000 2.357 36 V HA -0.329 3.791 4.120 0.001 0.000 0.257 36 V C 2.487 178.774 176.094 0.323 0.000 1.082 36 V CA 2.115 64.349 62.300 -0.110 0.000 1.078 36 V CB -0.885 30.764 31.823 -0.290 0.000 0.663 36 V HN 0.505 nan 8.190 nan 0.000 0.455 37 V N -1.789 118.303 119.914 0.296 0.000 2.244 37 V HA -0.204 3.916 4.120 0.001 0.000 0.244 37 V C 2.201 178.343 176.094 0.081 0.000 1.042 37 V CA 1.923 64.321 62.300 0.164 0.000 1.006 37 V CB -0.928 30.920 31.823 0.041 0.000 0.641 37 V HN 0.417 nan 8.190 nan 0.000 0.446 38 L N -0.313 120.879 121.223 -0.053 0.000 2.043 38 L HA -0.201 4.139 4.340 0.001 0.000 0.212 38 L C 2.754 179.675 176.870 0.086 0.000 1.075 38 L CA 2.348 57.156 54.840 -0.053 0.000 0.752 38 L CB -0.608 41.367 42.059 -0.140 0.000 0.891 38 L HN 0.323 nan 8.230 nan 0.000 0.432 39 I N -0.995 119.675 120.570 0.168 0.000 2.163 39 I HA -0.254 3.916 4.170 0.001 0.000 0.240 39 I C 2.654 178.946 176.117 0.293 0.000 1.081 39 I CA 1.160 62.619 61.300 0.265 0.000 1.353 39 I CB -0.289 37.966 38.000 0.426 0.000 1.054 39 I HN 0.158 nan 8.210 nan 0.000 0.407 40 S N 0.563 116.499 115.700 0.394 0.000 2.374 40 S HA -0.206 4.264 4.470 0.001 0.000 0.227 40 S C 2.037 176.762 174.600 0.208 0.000 1.037 40 S CA 1.366 59.788 58.200 0.370 0.000 1.024 40 S CB -0.347 63.191 63.200 0.563 0.000 0.861 40 S HN 0.348 nan 8.310 nan 0.000 0.456 41 R N 0.401 120.993 120.500 0.153 0.000 2.082 41 R HA -0.110 4.231 4.340 0.001 0.000 0.234 41 R C 2.480 178.825 176.300 0.074 0.000 1.136 41 R CA 1.822 57.975 56.100 0.088 0.000 0.935 41 R CB -0.498 29.845 30.300 0.071 0.000 0.842 41 R HN 0.316 nan 8.270 nan 0.000 0.430 42 M N 0.782 120.432 119.600 0.083 0.000 2.106 42 M HA -0.167 4.313 4.480 0.001 0.000 0.259 42 M C 1.912 178.247 176.300 0.060 0.000 1.068 42 M CA 1.587 56.927 55.300 0.066 0.000 1.100 42 M CB -0.388 32.263 32.600 0.086 0.000 1.351 42 M HN 0.117 nan 8.290 nan 0.000 0.404 43 L N -0.518 120.757 121.223 0.087 0.000 2.083 43 L HA -0.110 4.231 4.340 0.001 0.000 0.209 43 L C 2.324 179.209 176.870 0.024 0.000 1.083 43 L CA 1.732 56.609 54.840 0.062 0.000 0.752 43 L CB -0.675 41.437 42.059 0.089 0.000 0.899 43 L HN 0.436 nan 8.230 nan 0.000 0.433 44 V N -5.276 114.659 119.914 0.036 0.000 3.129 44 V HA -0.020 4.100 4.120 0.001 0.000 0.259 44 V C 2.343 178.431 176.094 -0.009 0.000 1.116 44 V CA 1.192 63.498 62.300 0.009 0.000 1.127 44 V CB -0.444 31.395 31.823 0.027 0.000 0.742 44 V HN 0.395 nan 8.190 nan 0.000 0.474 45 S N 0.624 116.323 115.700 -0.002 0.000 2.357 45 S HA 0.016 4.486 4.470 0.001 0.000 0.221 45 S C 1.861 176.444 174.600 -0.028 0.000 1.031 45 S CA 1.514 59.706 58.200 -0.015 0.000 0.982 45 S CB -0.420 62.777 63.200 -0.006 0.000 0.853 45 S HN 0.632 nan 8.310 nan 0.000 0.458 46 L N 0.843 122.049 121.223 -0.029 0.000 2.201 46 L HA 0.010 4.351 4.340 0.001 0.000 0.212 46 L C 2.238 179.064 176.870 -0.073 0.000 1.105 46 L CA 0.868 55.678 54.840 -0.050 0.000 0.775 46 L CB -0.431 41.597 42.059 -0.052 0.000 0.913 46 L HN 0.368 nan 8.230 nan 0.000 0.440 47 I N -0.372 120.157 120.570 -0.068 0.000 2.353 47 I HA -0.210 3.960 4.170 0.001 0.000 0.248 47 I C 2.767 178.842 176.117 -0.070 0.000 1.119 47 I CA 0.889 62.139 61.300 -0.084 0.000 1.417 47 I CB -0.307 37.645 38.000 -0.081 0.000 1.078 47 I HN 0.176 nan 8.210 nan 0.000 0.421 48 A N 1.441 124.229 122.820 -0.053 0.000 1.845 48 A HA -0.189 4.131 4.320 0.001 0.000 0.215 48 A C 2.270 179.824 177.584 -0.050 0.000 1.195 48 A CA 1.589 53.599 52.037 -0.046 0.000 0.616 48 A CB -0.913 18.064 19.000 -0.038 0.000 0.832 48 A HN 0.339 nan 8.150 nan 0.000 0.443 49 I N -0.241 120.299 120.570 -0.050 0.000 2.264 49 I HA -0.253 3.917 4.170 0.001 0.000 0.248 49 I C 2.007 178.088 176.117 -0.061 0.000 1.111 49 I CA 1.529 62.799 61.300 -0.051 0.000 1.382 49 I CB -0.536 37.435 38.000 -0.047 0.000 1.060 49 I HN 0.297 nan 8.210 nan 0.000 0.418 50 N N 0.613 119.267 118.700 -0.077 0.000 2.396 50 N HA -0.128 4.612 4.740 0.001 0.000 0.180 50 N C 1.527 176.986 175.510 -0.086 0.000 1.028 50 N CA 0.941 53.935 53.050 -0.094 0.000 0.893 50 N CB 0.022 38.429 38.487 -0.132 0.000 0.967 50 N HN 0.396 nan 8.380 nan 0.000 0.440 51 E N -0.893 119.263 120.200 -0.073 0.000 2.452 51 E HA 0.039 4.389 4.350 0.001 0.000 0.197 51 E C 0.899 177.470 176.600 -0.049 0.000 1.022 51 E CA -0.110 56.253 56.400 -0.062 0.000 0.890 51 E CB 0.099 29.765 29.700 -0.058 0.000 0.918 51 E HN 0.317 nan 8.360 nan 0.000 0.496 52 N N 0.305 118.976 118.700 -0.048 0.000 2.443 52 N HA -0.079 4.661 4.740 0.001 0.000 0.184 52 N C 0.069 175.556 175.510 -0.038 0.000 1.037 52 N CA 0.641 53.667 53.050 -0.040 0.000 0.896 52 N CB 0.322 38.786 38.487 -0.038 0.000 0.959 52 N HN -0.132 nan 8.380 nan 0.000 0.442 63 T N 4.369 118.858 114.554 -0.108 0.000 2.733 63 T HA 0.622 4.972 4.350 0.001 0.000 0.294 63 T C -0.401 174.194 174.700 -0.175 0.000 0.956 63 T CA -0.354 61.682 62.100 -0.107 0.000 0.987 63 T CB -0.116 68.719 68.868 -0.055 0.000 0.920 63 T HN 0.198 nan 8.240 nan 0.000 0.470 64 L N 5.167 126.254 121.223 -0.228 0.000 2.461 64 L HA 0.385 4.725 4.340 0.001 0.000 0.272 64 L C 1.328 178.172 176.870 -0.043 0.000 1.197 64 L CA -0.524 54.109 54.840 -0.346 0.000 0.836 64 L CB 0.478 42.387 42.059 -0.249 0.000 1.105 64 L HN 0.767 nan 8.230 nan 0.000 0.477 65 T N -1.747 112.927 114.554 0.200 0.000 2.942 65 T HA 0.388 4.739 4.350 0.001 0.000 0.289 65 T C 1.024 175.876 174.700 0.253 0.000 1.044 65 T CA -1.030 61.299 62.100 0.383 0.000 1.023 65 T CB 1.710 70.989 68.868 0.684 0.000 1.123 65 T HN 0.395 nan 8.240 nan 0.000 0.512 66 R N 0.014 120.505 120.500 -0.016 0.000 2.200 66 R HA -0.073 4.268 4.340 0.001 0.000 0.234 66 R C 1.200 177.345 176.300 -0.259 0.000 1.127 66 R CA 1.345 57.296 56.100 -0.249 0.000 0.989 66 R CB -0.878 29.124 30.300 -0.497 0.000 0.869 66 R HN 0.792 nan 8.270 nan 0.000 0.459 67 Y N -1.102 119.345 120.300 0.245 0.000 2.529 67 Y HA 0.078 4.628 4.550 0.001 0.000 0.290 67 Y C 0.412 176.366 175.900 0.090 0.000 1.177 67 Y CA -0.180 58.034 58.100 0.191 0.000 1.305 67 Y CB -0.378 38.252 38.460 0.284 0.000 1.047 67 Y HN 0.024 nan 8.280 nan 0.000 0.522 68 H N -0.174 119.010 119.070 0.190 0.000 2.548 68 H HA 0.348 4.904 4.556 0.001 0.000 0.331 68 H C -0.018 175.351 175.328 0.070 0.000 1.093 68 H CA -0.227 55.893 56.048 0.120 0.000 1.367 68 H CB 0.896 30.707 29.762 0.081 0.000 1.455 68 H HN -0.031 nan 8.280 nan 0.000 0.519 69 S N 2.142 117.917 115.700 0.125 0.000 2.608 69 S HA 0.168 4.638 4.470 0.001 0.000 0.291 69 S C 1.111 175.763 174.600 0.087 0.000 1.146 69 S CA -1.099 57.151 58.200 0.082 0.000 1.043 69 S CB 1.627 64.857 63.200 0.050 0.000 1.037 69 S HN 0.642 nan 8.310 nan 0.000 0.520 70 K N 0.654 121.088 120.400 0.057 0.000 2.280 70 K HA 0.023 4.343 4.320 0.001 0.000 0.202 70 K C 0.521 177.145 176.600 0.040 0.000 1.047 70 K CA 1.049 57.363 56.287 0.046 0.000 0.942 70 K CB -0.374 32.142 32.500 0.027 0.000 0.739 70 K HN 0.664 nan 8.250 nan 0.000 0.457 71 I N -4.056 116.536 120.570 0.036 0.000 2.842 71 I HA 0.254 4.425 4.170 0.001 0.000 0.296 71 I C -3.111 173.020 176.117 0.025 0.000 1.538 71 I CA -2.797 58.519 61.300 0.027 0.000 0.994 71 I CB 1.804 39.815 38.000 0.019 0.000 1.372 71 I HN -0.314 nan 8.210 nan 0.000 0.478 72 P HA 0.226 nan 4.420 nan 0.000 0.258 72 P C -2.403 174.922 177.300 0.042 0.000 1.187 72 P CA -0.166 62.943 63.100 0.016 0.000 0.767 72 P CB -0.330 31.372 31.700 0.004 0.000 0.770 73 P HA -0.000 nan 4.420 nan 0.000 0.267 73 P C 0.921 178.265 177.300 0.072 0.000 1.200 73 P CA 0.029 63.172 63.100 0.071 0.000 0.772 73 P CB 0.560 32.322 31.700 0.103 0.000 0.855 74 N N 1.918 120.636 118.700 0.030 0.000 2.188 74 N HA -0.072 4.668 4.740 0.001 0.000 0.184 74 N C 0.506 176.048 175.510 0.052 0.000 1.018 74 N CA 0.407 53.479 53.050 0.037 0.000 0.858 74 N CB -0.412 38.088 38.487 0.021 0.000 0.989 74 N HN 0.428 nan 8.380 nan 0.000 0.426 75 I N 1.624 122.204 120.570 0.017 0.000 2.598 75 I HA -0.059 4.112 4.170 0.001 0.000 0.284 75 I C 0.515 176.702 176.117 0.117 0.000 1.140 75 I CA -0.217 61.099 61.300 0.028 0.000 1.420 75 I CB 0.383 38.353 38.000 -0.050 0.000 1.387 75 I HN 0.242 nan 8.210 nan 0.000 0.553 76 S N 6.197 121.996 115.700 0.166 0.000 2.580 76 S HA -0.033 4.438 4.470 0.001 0.000 0.266 76 S C 1.085 175.897 174.600 0.353 0.000 1.354 76 S CA -0.385 57.958 58.200 0.239 0.000 1.008 76 S CB 1.018 64.359 63.200 0.235 0.000 0.898 76 S HN 0.712 nan 8.310 nan 0.000 0.555 77 I N 1.025 121.827 120.570 0.388 0.000 2.179 77 I HA -0.028 4.142 4.170 0.001 0.000 0.242 77 I C 1.972 178.357 176.117 0.447 0.000 1.088 77 I CA 1.233 62.801 61.300 0.446 0.000 1.357 77 I CB -0.782 37.365 38.000 0.245 0.000 1.051 77 I HN 0.830 nan 8.210 nan 0.000 0.409 78 F N 1.453 121.569 119.950 0.277 0.000 2.102 78 F HA -0.237 4.291 4.527 0.000 0.000 0.298 78 F C 2.249 178.207 175.800 0.263 0.000 1.105 78 F CA 2.164 60.335 58.000 0.284 0.000 1.239 78 F CB -0.843 38.284 39.000 0.211 0.000 0.991 78 F HN 0.196 nan 8.300 nan 0.000 0.474 79 N N -1.692 117.120 118.700 0.186 0.000 2.364 79 N HA -0.236 4.504 4.740 0.001 0.000 0.183 79 N C 1.523 177.071 175.510 0.064 0.000 1.022 79 N CA 0.959 54.042 53.050 0.055 0.000 0.883 79 N CB -0.326 38.248 38.487 0.145 0.000 0.965 79 N HN 0.350 nan 8.380 nan 0.000 0.438 80 Y N 0.360 120.661 120.300 0.003 0.000 2.314 80 Y HA -0.020 4.530 4.550 0.001 0.000 0.294 80 Y C 1.943 177.883 175.900 0.068 0.000 1.119 80 Y CA 0.703 58.782 58.100 -0.034 0.000 1.179 80 Y CB -0.265 38.120 38.460 -0.127 0.000 1.025 80 Y HN -0.052 nan 8.280 nan 0.000 0.541 81 F N 1.425 121.338 119.950 -0.061 0.000 2.051 81 F HA -0.236 4.291 4.527 0.001 0.000 0.296 81 F C 2.378 178.044 175.800 -0.223 0.000 1.122 81 F CA 1.692 59.609 58.000 -0.138 0.000 1.201 81 F CB -1.206 37.775 39.000 -0.031 0.000 0.978 81 F HN 0.184 nan 8.300 nan 0.000 0.472 82 I N -0.720 119.732 120.570 -0.197 0.000 2.151 82 I HA -0.330 3.841 4.170 0.001 0.000 0.243 82 I C 2.595 178.668 176.117 -0.074 0.000 1.080 82 I CA 2.024 63.172 61.300 -0.253 0.000 1.339 82 I CB -1.036 36.758 38.000 -0.343 0.000 1.039 82 I HN 0.106 nan 8.210 nan 0.000 0.409 83 R N 1.715 122.183 120.500 -0.053 0.000 2.097 83 R HA -0.168 4.172 4.340 0.001 0.000 0.236 83 R C 2.424 178.758 176.300 0.056 0.000 1.135 83 R CA 2.226 58.340 56.100 0.024 0.000 0.934 83 R CB -0.435 29.772 30.300 -0.154 0.000 0.846 83 R HN 0.465 nan 8.270 nan 0.000 0.431 84 L N 0.104 121.262 121.223 -0.108 0.000 2.042 84 L HA -0.177 4.164 4.340 0.001 0.000 0.210 84 L C 2.472 179.370 176.870 0.046 0.000 1.076 84 L CA 1.955 56.755 54.840 -0.067 0.000 0.749 84 L CB -0.802 41.178 42.059 -0.132 0.000 0.893 84 L HN 0.386 nan 8.230 nan 0.000 0.432 85 T N -0.666 113.891 114.554 0.004 0.000 2.821 85 T HA -0.111 4.240 4.350 0.001 0.000 0.267 85 T C 1.948 176.625 174.700 -0.037 0.000 1.046 85 T CA 0.976 63.037 62.100 -0.064 0.000 1.139 85 T CB 0.022 68.752 68.868 -0.230 0.000 0.871 85 T HN 0.182 nan 8.240 nan 0.000 0.454 86 K N 1.025 121.431 120.400 0.010 0.000 2.044 86 K HA 0.145 4.465 4.320 0.001 0.000 0.204 86 K C 1.477 177.984 176.600 -0.156 0.000 1.045 86 K CA 0.865 57.093 56.287 -0.098 0.000 0.951 86 K CB -0.744 31.663 32.500 -0.156 0.000 0.738 86 K HN 0.383 nan 8.250 nan 0.000 0.443 87 F N 1.018 120.959 119.950 -0.016 0.000 2.725 87 F HA 0.126 4.654 4.527 0.001 0.000 0.303 87 F C 0.904 176.777 175.800 0.121 0.000 1.167 87 F CA 0.167 58.184 58.000 0.027 0.000 1.403 87 F CB 0.127 39.120 39.000 -0.011 0.000 1.077 87 F HN -0.164 nan 8.300 nan 0.000 0.537 88 S N -1.336 114.503 115.700 0.231 0.000 2.976 88 S HA -0.000 4.470 4.470 0.001 0.000 0.252 88 S C 0.683 175.380 174.600 0.162 0.000 0.940 88 S CA 0.093 58.462 58.200 0.282 0.000 1.283 88 S CB -0.267 63.147 63.200 0.356 0.000 1.194 88 S HN 0.249 nan 8.310 nan 0.000 0.662 89 S N 1.761 117.499 115.700 0.063 0.000 3.317 89 S HA -0.213 4.258 4.470 0.001 0.000 0.358 89 S C 0.134 174.750 174.600 0.027 0.000 0.945 89 S CA 0.325 58.529 58.200 0.006 0.000 1.279 89 S CB -2.179 61.012 63.200 -0.015 0.000 0.905 89 S HN 0.585 nan 8.310 nan 0.000 0.507 90 L N 0.994 122.233 121.223 0.027 0.000 2.453 90 L HA 0.204 4.544 4.340 0.001 0.000 0.272 90 L C 1.262 178.111 176.870 -0.036 0.000 1.182 90 L CA 0.163 55.018 54.840 0.026 0.000 0.858 90 L CB 0.172 42.240 42.059 0.016 0.000 1.120 90 L HN 0.464 nan 8.230 nan 0.000 0.474 91 E N 1.986 122.190 120.200 0.006 0.000 2.374 91 E HA 0.062 4.412 4.350 0.001 0.000 0.260 91 E C 0.728 177.331 176.600 0.004 0.000 1.101 91 E CA -0.630 55.783 56.400 0.022 0.000 0.907 91 E CB 0.850 30.604 29.700 0.091 0.000 1.014 91 E HN 0.529 nan 8.360 nan 0.000 0.427 92 H N 0.902 119.990 119.070 0.030 0.000 2.257 92 H HA -0.211 4.346 4.556 0.001 0.000 0.292 92 H C 2.101 177.504 175.328 0.126 0.000 1.075 92 H CA 1.819 57.915 56.048 0.081 0.000 1.212 92 H CB -0.532 29.305 29.762 0.125 0.000 1.354 92 H HN 0.572 nan 8.280 nan 0.000 0.497 93 C N 0.700 120.219 119.300 0.366 0.000 2.391 93 C HA -0.139 4.321 4.460 0.001 0.000 0.276 93 C C 3.108 178.126 174.990 0.047 0.000 1.217 93 C CA 0.914 60.087 59.018 0.260 0.000 1.766 93 C CB -1.154 26.716 27.740 0.217 0.000 2.046 93 C HN 0.346 nan 8.230 nan 0.000 0.475 94 V N 0.955 120.893 119.914 0.040 0.000 2.490 94 V HA -0.217 3.904 4.120 0.001 0.000 0.250 94 V C 2.268 178.341 176.094 -0.035 0.000 1.061 94 V CA 1.780 64.066 62.300 -0.023 0.000 1.064 94 V CB -0.583 31.242 31.823 0.004 0.000 0.670 94 V HN 0.580 nan 8.190 nan 0.000 0.461 95 L N -1.545 119.676 121.223 -0.004 0.000 2.005 95 L HA -0.165 4.175 4.340 0.001 0.000 0.207 95 L C 2.665 179.555 176.870 0.034 0.000 1.072 95 L CA 1.279 56.142 54.840 0.040 0.000 0.744 95 L CB -0.669 41.357 42.059 -0.056 0.000 0.895 95 L HN 0.257 nan 8.230 nan 0.000 0.433 96 M N -0.271 119.282 119.600 -0.078 0.000 2.065 96 M HA -0.187 4.293 4.480 0.001 0.000 0.259 96 M C 2.450 178.647 176.300 -0.172 0.000 1.071 96 M CA 2.040 57.242 55.300 -0.163 0.000 1.109 96 M CB -1.677 30.657 32.600 -0.443 0.000 1.313 96 M HN 0.231 nan 8.290 nan 0.000 0.408 97 T N 0.877 115.286 114.554 -0.242 0.000 2.680 97 T HA -0.174 4.176 4.350 0.001 0.000 0.268 97 T C 2.133 176.559 174.700 -0.457 0.000 1.033 97 T CA 2.057 63.931 62.100 -0.377 0.000 1.152 97 T CB -0.327 68.265 68.868 -0.460 0.000 0.859 97 T HN 0.369 nan 8.240 nan 0.000 0.452 98 S N 0.850 116.380 115.700 -0.283 0.000 2.359 98 S HA -0.110 4.361 4.470 0.001 0.000 0.223 98 S C 1.914 176.586 174.600 0.120 0.000 1.039 98 S CA 1.190 59.315 58.200 -0.125 0.000 1.042 98 S CB -0.562 62.627 63.200 -0.018 0.000 0.915 98 S HN 0.320 nan 8.310 nan 0.000 0.439 99 L N 0.771 122.074 121.223 0.132 0.000 1.989 99 L HA -0.131 4.209 4.340 0.001 0.000 0.211 99 L C 2.111 179.116 176.870 0.226 0.000 1.071 99 L CA 1.981 56.951 54.840 0.216 0.000 0.749 99 L CB -1.004 41.189 42.059 0.224 0.000 0.890 99 L HN 0.459 nan 8.230 nan 0.000 0.431 100 Y N -0.967 119.268 120.300 -0.108 0.000 2.193 100 Y HA -0.335 4.215 4.550 0.001 0.000 0.285 100 Y C 2.192 178.187 175.900 0.158 0.000 1.166 100 Y CA 1.839 59.778 58.100 -0.268 0.000 1.181 100 Y CB -0.823 37.197 38.460 -0.734 0.000 0.976 100 Y HN 0.338 nan 8.280 nan 0.000 0.520 101 Y N -0.248 120.044 120.300 -0.014 0.000 2.569 101 Y HA -0.230 4.320 4.550 0.001 0.000 0.293 101 Y C 2.161 178.145 175.900 0.139 0.000 1.144 101 Y CA 0.482 58.613 58.100 0.052 0.000 1.321 101 Y CB -0.078 38.542 38.460 0.267 0.000 0.982 101 Y HN 0.248 nan 8.280 nan 0.000 0.558 102 I N -0.255 120.457 120.570 0.236 0.000 2.235 102 I HA -0.265 3.905 4.170 0.001 0.000 0.241 102 I C 1.610 177.748 176.117 0.036 0.000 1.085 102 I CA 1.169 62.472 61.300 0.006 0.000 1.378 102 I CB -0.338 37.658 38.000 -0.007 0.000 1.076 102 I HN 0.046 nan 8.210 nan 0.000 0.415 103 D N 0.762 121.196 120.400 0.056 0.000 2.263 103 D HA -0.157 4.483 4.640 0.001 0.000 0.208 103 D C 1.903 178.186 176.300 -0.028 0.000 0.971 103 D CA 0.947 54.978 54.000 0.052 0.000 0.867 103 D CB -0.069 40.837 40.800 0.177 0.000 0.929 103 D HN 0.192 nan 8.370 nan 0.000 0.492 104 L N -0.389 120.745 121.223 -0.148 0.000 2.095 104 L HA 0.013 4.354 4.340 0.001 0.000 0.204 104 L C 1.863 178.682 176.870 -0.085 0.000 1.080 104 L CA 0.983 55.722 54.840 -0.169 0.000 0.759 104 L CB -0.170 41.713 42.059 -0.293 0.000 0.914 104 L HN -0.020 nan 8.230 nan 0.000 0.439 105 L N -0.644 120.552 121.223 -0.045 0.000 2.095 105 L HA -0.118 4.223 4.340 0.001 0.000 0.204 105 L C 2.480 179.473 176.870 0.205 0.000 1.080 105 L CA 1.628 56.448 54.840 -0.032 0.000 0.759 105 L CB -0.661 41.239 42.059 -0.264 0.000 0.914 105 L HN 0.347 nan 8.230 nan 0.000 0.439 106 Q N -1.393 118.558 119.800 0.252 0.000 2.234 106 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 106 Q C 1.840 177.885 176.000 0.076 0.000 0.980 106 Q CA 1.958 57.855 55.803 0.157 0.000 0.869 106 Q CB -0.192 28.553 28.738 0.012 0.000 0.912 106 Q HN 0.513 nan 8.270 nan 0.000 0.436 107 T N -0.026 114.563 114.554 0.059 0.000 2.978 107 T HA -0.034 4.317 4.350 0.001 0.000 0.262 107 T C 1.561 176.290 174.700 0.047 0.000 1.063 107 T CA 1.129 63.251 62.100 0.038 0.000 1.140 107 T CB 0.283 69.167 68.868 0.026 0.000 0.886 107 T HN 0.292 nan 8.240 nan 0.000 0.470 108 V N -1.746 118.199 119.914 0.053 0.000 3.214 108 V HA 0.465 4.586 4.120 0.001 0.000 0.330 108 V C -0.400 175.777 176.094 0.138 0.000 1.403 108 V CA -0.525 61.805 62.300 0.050 0.000 1.143 108 V CB -0.485 31.322 31.823 -0.025 0.000 1.098 108 V HN 0.318 nan 8.190 nan 0.000 0.463 109 Y N 2.288 122.598 120.300 0.017 0.000 2.517 109 Y HA 0.527 5.077 4.550 0.000 0.000 0.346 109 Y C -2.227 173.734 175.900 0.100 0.000 1.113 109 Y CA -3.088 55.047 58.100 0.060 0.000 1.295 109 Y CB 1.723 40.229 38.460 0.076 0.000 1.094 109 Y HN 0.066 nan 8.280 nan 0.000 0.608 110 P HA -0.233 nan 4.420 nan 0.000 0.217 110 P C 0.933 178.124 177.300 -0.183 0.000 1.162 110 P CA 1.982 65.063 63.100 -0.031 0.000 0.901 110 P CB 0.658 32.368 31.700 0.016 0.000 0.793 111 D N -0.690 119.513 120.400 -0.329 0.000 2.133 111 D HA -0.133 4.508 4.640 0.001 0.000 0.195 111 D C 0.810 176.869 176.300 -0.402 0.000 0.997 111 D CA 0.586 54.361 54.000 -0.375 0.000 0.840 111 D CB -1.004 39.574 40.800 -0.369 0.000 0.947 111 D HN 0.181 nan 8.370 nan 0.000 0.452 112 F N 1.668 121.132 119.950 -0.811 0.000 2.571 112 F HA 0.149 4.677 4.527 0.000 0.000 0.384 112 F C -0.204 175.459 175.800 -0.228 0.000 1.058 112 F CA 0.210 57.973 58.000 -0.394 0.000 1.200 112 F CB 0.364 39.220 39.000 -0.241 0.000 1.077 112 F HN -0.359 nan 8.300 nan 0.000 0.558 113 T N 8.192 122.048 114.554 -1.163 0.000 3.011 113 T HA 0.247 4.597 4.350 0.001 0.000 0.303 113 T C -0.956 173.128 174.700 -1.026 0.000 0.997 113 T CA -0.629 60.885 62.100 -0.977 0.000 1.007 113 T CB 1.170 69.769 68.868 -0.448 0.000 1.017 113 T HN 0.608 nan 8.240 nan 0.000 0.443 114 L N 5.277 125.920 121.223 -0.966 0.000 2.597 114 L HA 0.402 4.742 4.340 0.001 0.000 0.271 114 L C -0.054 176.608 176.870 -0.346 0.000 1.157 114 L CA 0.474 54.969 54.840 -0.575 0.000 0.928 114 L CB -0.938 40.898 42.059 -0.371 0.000 1.216 114 L HN 0.853 nan 8.230 nan 0.000 0.481 115 N N 0.429 118.958 118.700 -0.284 0.000 2.708 115 N HA 0.313 5.053 4.740 0.001 0.000 0.257 115 N C -0.679 174.728 175.510 -0.172 0.000 1.373 115 N CA -0.276 52.658 53.050 -0.195 0.000 0.843 115 N CB 0.963 39.348 38.487 -0.169 0.000 1.503 115 N HN 0.289 nan 8.380 nan 0.000 0.504 116 S N -0.102 115.516 115.700 -0.136 0.000 3.797 116 S HA 0.114 4.585 4.470 0.001 0.000 0.187 116 S C 0.168 174.691 174.600 -0.128 0.000 1.165 116 S CA -0.028 58.087 58.200 -0.142 0.000 1.013 116 S CB -0.945 62.195 63.200 -0.099 0.000 1.456 116 S HN 0.610 nan 8.310 nan 0.000 0.442 117 L N 0.581 121.714 121.223 -0.150 0.000 4.183 117 L HA 0.208 4.548 4.340 0.001 0.000 0.406 117 L C 1.393 178.159 176.870 -0.173 0.000 1.119 117 L CA 1.105 55.877 54.840 -0.113 0.000 1.467 117 L CB 0.157 42.186 42.059 -0.051 0.000 1.684 117 L HN 0.630 nan 8.230 nan 0.000 0.633 118 T N -4.789 109.648 114.554 -0.195 0.000 2.980 118 T HA 0.359 4.710 4.350 0.001 0.000 0.252 118 T C 1.707 176.446 174.700 0.064 0.000 0.962 118 T CA 0.532 62.578 62.100 -0.090 0.000 0.932 118 T CB -0.004 68.795 68.868 -0.116 0.000 1.188 118 T HN 0.029 nan 8.240 nan 0.000 0.500 119 A N 2.981 125.771 122.820 -0.051 0.000 1.882 119 A HA -0.322 3.999 4.320 0.001 0.000 0.220 119 A C 2.204 179.842 177.584 0.090 0.000 1.253 119 A CA 2.500 54.530 52.037 -0.011 0.000 0.664 119 A CB -1.526 17.359 19.000 -0.191 0.000 0.838 119 A HN 0.648 nan 8.150 nan 0.000 0.460 120 H N -0.993 118.084 119.070 0.012 0.000 2.254 120 H HA -0.149 4.407 4.556 0.000 0.000 0.294 120 H C 2.252 177.601 175.328 0.034 0.000 1.071 120 H CA 2.032 58.023 56.048 -0.095 0.000 1.228 120 H CB -0.706 28.810 29.762 -0.411 0.000 1.358 120 H HN 0.508 nan 8.280 nan 0.000 0.495 121 R N -0.209 120.404 120.500 0.189 0.000 2.133 121 R HA -0.175 4.165 4.340 0.001 0.000 0.247 121 R C 2.362 178.807 176.300 0.241 0.000 1.151 121 R CA 1.574 57.789 56.100 0.192 0.000 0.971 121 R CB -0.442 29.974 30.300 0.193 0.000 0.866 121 R HN 0.228 nan 8.270 nan 0.000 0.447 122 F N 0.546 120.586 119.950 0.149 0.000 2.060 122 F HA -0.194 4.333 4.527 0.000 0.000 0.295 122 F C 1.864 177.642 175.800 -0.036 0.000 1.120 122 F CA 1.338 59.353 58.000 0.024 0.000 1.205 122 F CB -0.723 38.252 39.000 -0.042 0.000 0.986 122 F HN -0.018 nan 8.300 nan 0.000 0.470 123 L N 0.358 121.511 121.223 -0.116 0.000 2.051 123 L HA -0.209 4.131 4.340 0.001 0.000 0.214 123 L C 2.282 179.000 176.870 -0.253 0.000 1.076 123 L CA 1.902 56.595 54.840 -0.246 0.000 0.758 123 L CB -1.313 40.728 42.059 -0.029 0.000 0.890 123 L HN 0.437 nan 8.230 nan 0.000 0.433 124 L N -1.018 120.180 121.223 -0.041 0.000 1.932 124 L HA -0.233 4.108 4.340 0.001 0.000 0.217 124 L C 2.378 179.111 176.870 -0.228 0.000 1.077 124 L CA 2.775 57.586 54.840 -0.049 0.000 0.765 124 L CB -1.454 40.660 42.059 0.092 0.000 0.888 124 L HN 0.404 nan 8.230 nan 0.000 0.433 125 T N 0.556 114.964 114.554 -0.243 0.000 2.592 125 T HA -0.329 4.021 4.350 0.001 0.000 0.267 125 T C 1.873 176.214 174.700 -0.599 0.000 1.060 125 T CA 2.200 64.089 62.100 -0.353 0.000 1.167 125 T CB -1.118 67.596 68.868 -0.256 0.000 0.863 125 T HN 0.611 nan 8.240 nan 0.000 0.431 126 A N 0.953 123.230 122.820 -0.905 0.000 1.859 126 A HA -0.251 4.069 4.320 0.001 0.000 0.218 126 A C 2.548 179.887 177.584 -0.409 0.000 1.209 126 A CA 2.886 54.398 52.037 -0.874 0.000 0.639 126 A CB -1.625 16.639 19.000 -1.227 0.000 0.835 126 A HN 0.501 nan 8.150 nan 0.000 0.450 127 T N -1.151 113.185 114.554 -0.364 0.000 2.684 127 T HA -0.185 4.165 4.350 0.001 0.000 0.267 127 T C 2.117 176.650 174.700 -0.278 0.000 1.036 127 T CA 3.011 64.978 62.100 -0.222 0.000 1.148 127 T CB -0.646 68.143 68.868 -0.131 0.000 0.863 127 T HN 0.790 nan 8.240 nan 0.000 0.436 128 T N -0.229 114.076 114.554 -0.415 0.000 2.962 128 T HA -0.004 4.346 4.350 0.001 0.000 0.270 128 T C 1.845 176.295 174.700 -0.416 0.000 1.088 128 T CA 1.303 62.997 62.100 -0.676 0.000 1.127 128 T CB -0.377 67.982 68.868 -0.849 0.000 0.883 128 T HN 0.241 nan 8.240 nan 0.000 0.493 129 V N 1.188 120.932 119.914 -0.284 0.000 2.725 129 V HA 0.244 4.364 4.120 0.001 0.000 0.247 129 V C 3.142 179.240 176.094 0.006 0.000 1.058 129 V CA 1.066 63.276 62.300 -0.149 0.000 1.080 129 V CB -0.970 30.725 31.823 -0.214 0.000 0.713 129 V HN 0.639 nan 8.190 nan 0.000 0.465 130 A N -0.189 122.663 122.820 0.054 0.000 1.972 130 A HA -0.189 4.131 4.320 0.001 0.000 0.219 130 A C 2.372 179.973 177.584 0.027 0.000 1.169 130 A CA 2.417 54.500 52.037 0.077 0.000 0.635 130 A CB -0.730 18.192 19.000 -0.130 0.000 0.810 130 A HN 0.475 nan 8.150 nan 0.000 0.446 131 T N -0.127 114.419 114.554 -0.013 0.000 2.701 131 T HA -0.096 4.254 4.350 0.001 0.000 0.263 131 T C 1.982 176.721 174.700 0.066 0.000 1.040 131 T CA 1.692 63.821 62.100 0.049 0.000 1.147 131 T CB -0.172 68.734 68.868 0.063 0.000 0.865 131 T HN 0.532 nan 8.240 nan 0.000 0.426 132 K N 0.437 120.821 120.400 -0.026 0.000 2.026 132 K HA -0.018 4.302 4.320 0.001 0.000 0.208 132 K C 2.499 178.976 176.600 -0.206 0.000 1.048 132 K CA 1.282 57.437 56.287 -0.220 0.000 0.929 132 K CB -0.382 31.986 32.500 -0.219 0.000 0.713 132 K HN 0.352 nan 8.250 nan 0.000 0.439 133 G N 0.291 109.058 108.800 -0.054 0.000 2.572 133 G HA2 -0.071 3.890 3.960 0.001 0.000 0.216 133 G HA3 -0.071 3.890 3.960 0.001 0.000 0.216 133 G C 1.210 176.139 174.900 0.049 0.000 1.133 133 G CA 0.285 45.390 45.100 0.009 0.000 0.791 133 G HN 0.104 nan 8.290 nan 0.000 0.538 134 L N -0.649 120.611 121.223 0.062 0.000 2.817 134 L HA 0.352 4.692 4.340 0.001 0.000 0.248 134 L C 0.219 177.142 176.870 0.089 0.000 1.133 134 L CA -0.367 54.520 54.840 0.079 0.000 0.935 134 L CB 0.555 42.663 42.059 0.082 0.000 1.266 134 L HN 0.043 nan 8.230 nan 0.000 0.535 135 C N -0.222 119.153 119.300 0.124 0.000 2.562 135 C HA 0.322 4.782 4.460 0.001 0.000 0.332 135 C C 1.337 176.491 174.990 0.273 0.000 1.201 135 C CA -0.650 58.472 59.018 0.173 0.000 1.803 135 C CB 2.249 30.097 27.740 0.181 0.000 2.328 135 C HN 0.292 nan 8.230 nan 0.000 0.500 136 D N 0.398 120.910 120.400 0.186 0.000 2.162 136 D HA -0.035 4.606 4.640 0.001 0.000 0.205 136 D C 0.846 177.193 176.300 0.078 0.000 0.964 136 D CA 1.220 55.313 54.000 0.154 0.000 0.847 136 D CB -0.056 40.780 40.800 0.060 0.000 0.988 136 D HN 0.500 nan 8.370 nan 0.000 0.480 137 S N 0.154 115.884 115.700 0.050 0.000 2.430 137 S HA 0.434 4.905 4.470 0.001 0.000 0.289 137 S C -0.764 173.879 174.600 0.071 0.000 1.143 137 S CA -0.741 57.421 58.200 -0.064 0.000 1.067 137 S CB -0.438 62.742 63.200 -0.034 0.000 0.964 137 S HN 0.111 nan 8.310 nan 0.000 0.485 138 F N 1.501 121.480 119.950 0.050 0.000 2.654 138 F HA 0.755 5.282 4.527 0.000 0.000 0.308 138 F C -0.309 175.516 175.800 0.042 0.000 1.108 138 F CA -1.055 57.012 58.000 0.113 0.000 0.957 138 F CB 0.545 39.636 39.000 0.151 0.000 1.309 138 F HN 0.342 nan 8.300 nan 0.000 0.446 139 S N -0.164 115.686 115.700 0.250 0.000 2.590 139 S HA 0.727 5.197 4.470 0.001 0.000 0.282 139 S C -0.198 174.425 174.600 0.039 0.000 1.136 139 S CA -0.201 57.915 58.200 -0.139 0.000 1.030 139 S CB 1.072 63.893 63.200 -0.631 0.000 1.195 139 S HN 0.962 nan 8.310 nan 0.000 0.506 140 T N -1.523 112.952 114.554 -0.131 0.000 2.943 140 T HA 0.401 4.751 4.350 0.001 0.000 0.284 140 T C 0.631 175.370 174.700 0.065 0.000 1.015 140 T CA -0.798 61.333 62.100 0.052 0.000 1.042 140 T CB 0.594 69.489 68.868 0.044 0.000 1.055 140 T HN 0.481 nan 8.240 nan 0.000 0.500 141 N N 0.468 119.306 118.700 0.229 0.000 2.166 141 N HA -0.132 4.608 4.740 0.001 0.000 0.186 141 N C 2.219 177.846 175.510 0.194 0.000 1.019 141 N CA 0.958 54.192 53.050 0.306 0.000 0.856 141 N CB -0.253 38.357 38.487 0.204 0.000 0.993 141 N HN 0.797 nan 8.380 nan 0.000 0.426 142 A N 0.851 123.741 122.820 0.117 0.000 1.940 142 A HA -0.235 4.086 4.320 0.001 0.000 0.219 142 A C 1.926 179.544 177.584 0.058 0.000 1.176 142 A CA 1.612 53.697 52.037 0.081 0.000 0.631 142 A CB -0.838 18.201 19.000 0.065 0.000 0.814 142 A HN 0.428 nan 8.150 nan 0.000 0.446 143 H N -1.793 117.238 119.070 -0.065 0.000 2.293 143 H HA -0.168 4.388 4.556 0.000 0.000 0.300 143 H C 1.774 177.066 175.328 -0.061 0.000 1.082 143 H CA 2.244 58.220 56.048 -0.119 0.000 1.308 143 H CB -0.412 29.190 29.762 -0.268 0.000 1.375 143 H HN 0.481 nan 8.280 nan 0.000 0.495 144 Y N 0.326 120.623 120.300 -0.005 0.000 2.165 144 Y HA -0.160 4.391 4.550 0.000 0.000 0.286 144 Y C 2.878 178.727 175.900 -0.084 0.000 1.155 144 Y CA 1.228 59.295 58.100 -0.055 0.000 1.164 144 Y CB -1.164 37.317 38.460 0.035 0.000 0.978 144 Y HN 0.423 nan 8.280 nan 0.000 0.513 145 A N -0.006 122.889 122.820 0.126 0.000 1.902 145 A HA -0.261 4.059 4.320 0.001 0.000 0.217 145 A C 2.308 179.894 177.584 0.004 0.000 1.181 145 A CA 2.043 54.119 52.037 0.066 0.000 0.623 145 A CB -0.710 18.332 19.000 0.070 0.000 0.818 145 A HN 0.448 nan 8.150 nan 0.000 0.443 146 K N -0.315 120.056 120.400 -0.048 0.000 2.026 146 K HA -0.106 4.214 4.320 0.001 0.000 0.208 146 K C 1.786 178.312 176.600 -0.123 0.000 1.048 146 K CA 1.769 58.007 56.287 -0.082 0.000 0.929 146 K CB -0.296 32.145 32.500 -0.099 0.000 0.713 146 K HN 0.228 nan 8.250 nan 0.000 0.439 147 V N 0.659 120.452 119.914 -0.202 0.000 2.343 147 V HA -0.153 3.968 4.120 0.001 0.000 0.247 147 V C 2.408 178.420 176.094 -0.136 0.000 1.051 147 V CA 2.074 64.253 62.300 -0.201 0.000 1.036 147 V CB -0.893 30.802 31.823 -0.213 0.000 0.654 147 V HN 0.615 nan 8.190 nan 0.000 0.451 148 G N -0.519 108.243 108.800 -0.064 0.000 2.471 148 G HA2 0.217 4.177 3.960 0.001 0.000 0.219 148 G HA3 0.217 4.177 3.960 0.001 0.000 0.219 148 G C 1.219 176.192 174.900 0.123 0.000 1.125 148 G CA 0.858 45.970 45.100 0.021 0.000 0.775 148 G HN 1.192 nan 8.290 nan 0.000 0.548 149 G N -1.556 107.268 108.800 0.040 0.000 2.164 149 G HA2 0.132 4.092 3.960 0.001 0.000 0.212 149 G HA3 0.132 4.092 3.960 0.001 0.000 0.212 149 G C 0.045 174.962 174.900 0.029 0.000 1.031 149 G CA 0.442 45.562 45.100 0.033 0.000 0.730 149 G HN 1.707 nan 8.290 nan 0.000 0.501 150 V N -3.778 116.153 119.914 0.028 0.000 3.181 150 V HA 0.858 4.978 4.120 0.001 0.000 0.308 150 V C 0.272 176.380 176.094 0.023 0.000 1.214 150 V CA -1.801 60.512 62.300 0.023 0.000 1.053 150 V CB 1.469 33.309 31.823 0.028 0.000 1.069 150 V HN 0.416 nan 8.190 nan 0.000 0.441 151 R N 0.798 121.310 120.500 0.020 0.000 2.590 151 R HA 0.253 4.594 4.340 0.001 0.000 0.274 151 R C 1.243 177.576 176.300 0.055 0.000 1.061 151 R CA 0.425 56.546 56.100 0.035 0.000 1.081 151 R CB 0.694 31.014 30.300 0.033 0.000 0.984 151 R HN 0.995 nan 8.270 nan 0.000 0.448 152 C N 2.657 122.001 119.300 0.074 0.000 2.393 152 C HA -0.207 4.254 4.460 0.001 0.000 0.276 152 C C 2.456 177.528 174.990 0.135 0.000 1.215 152 C CA 1.380 60.454 59.018 0.094 0.000 1.743 152 C CB -1.069 26.723 27.740 0.088 0.000 2.044 152 C HN 0.931 nan 8.230 nan 0.000 0.464 153 H N -0.300 118.785 119.070 0.025 0.000 2.390 153 H HA -0.176 4.380 4.556 0.000 0.000 0.298 153 H C 2.250 177.587 175.328 0.015 0.000 1.106 153 H CA 1.979 58.039 56.048 0.020 0.000 1.297 153 H CB -0.243 29.527 29.762 0.015 0.000 1.375 153 H HN 0.638 nan 8.280 nan 0.000 0.509 154 E N -0.029 120.142 120.200 -0.049 0.000 2.085 154 E HA -0.183 4.167 4.350 0.001 0.000 0.194 154 E C 2.206 178.778 176.600 -0.046 0.000 0.994 154 E CA 1.059 57.387 56.400 -0.120 0.000 0.801 154 E CB 0.024 29.686 29.700 -0.063 0.000 0.743 154 E HN 0.340 nan 8.360 nan 0.000 0.453 155 L N 1.212 122.445 121.223 0.017 0.000 2.179 155 L HA -0.077 4.264 4.340 0.001 0.000 0.208 155 L C 1.409 178.305 176.870 0.043 0.000 1.096 155 L CA 1.450 56.308 54.840 0.030 0.000 0.779 155 L CB -0.338 41.757 42.059 0.060 0.000 0.922 155 L HN 0.078 nan 8.230 nan 0.000 0.443 156 N N 0.131 118.883 118.700 0.085 0.000 2.006 156 N HA -0.245 4.495 4.740 0.001 0.000 0.196 156 N C 1.932 177.486 175.510 0.074 0.000 1.057 156 N CA 2.072 55.184 53.050 0.102 0.000 0.853 156 N CB -0.430 38.156 38.487 0.166 0.000 1.051 156 N HN 0.521 nan 8.380 nan 0.000 0.423 157 I N -0.628 119.990 120.570 0.081 0.000 2.264 157 I HA -0.181 3.989 4.170 0.001 0.000 0.248 157 I C 2.169 178.270 176.117 -0.027 0.000 1.111 157 I CA 1.225 62.541 61.300 0.027 0.000 1.382 157 I CB -0.403 37.593 38.000 -0.007 0.000 1.060 157 I HN 0.083 nan 8.210 nan 0.000 0.418 158 L N 1.429 122.625 121.223 -0.045 0.000 2.191 158 L HA -0.166 4.174 4.340 0.001 0.000 0.212 158 L C 2.512 179.380 176.870 -0.003 0.000 1.103 158 L CA 1.904 56.703 54.840 -0.069 0.000 0.769 158 L CB -0.968 41.059 42.059 -0.053 0.000 0.908 158 L HN 0.488 nan 8.230 nan 0.000 0.438 159 E N -1.495 118.708 120.200 0.005 0.000 2.190 159 E HA -0.181 4.170 4.350 0.001 0.000 0.191 159 E C 1.796 178.416 176.600 0.034 0.000 0.978 159 E CA 0.524 56.930 56.400 0.010 0.000 0.839 159 E CB 0.021 29.717 29.700 -0.008 0.000 0.787 159 E HN 0.493 nan 8.360 nan 0.000 0.473 160 N N 1.393 120.106 118.700 0.022 0.000 2.142 160 N HA -0.185 4.556 4.740 0.001 0.000 0.186 160 N C 1.503 176.996 175.510 -0.028 0.000 1.023 160 N CA 1.790 54.844 53.050 0.008 0.000 0.852 160 N CB -0.279 38.224 38.487 0.027 0.000 0.998 160 N HN 0.198 nan 8.380 nan 0.000 0.424 161 D N -0.951 119.438 120.400 -0.019 0.000 2.088 161 D HA -0.204 4.436 4.640 0.001 0.000 0.191 161 D C 1.782 178.063 176.300 -0.031 0.000 0.992 161 D CA 1.296 55.265 54.000 -0.050 0.000 0.831 161 D CB -0.424 40.323 40.800 -0.088 0.000 0.973 161 D HN 0.286 nan 8.370 nan 0.000 0.447 162 F N 0.667 120.584 119.950 -0.054 0.000 2.154 162 F HA -0.146 4.382 4.527 0.000 0.000 0.301 162 F C 1.909 177.556 175.800 -0.256 0.000 1.087 162 F CA 1.274 59.225 58.000 -0.082 0.000 1.274 162 F CB -0.211 38.759 39.000 -0.050 0.000 1.009 162 F HN 0.055 nan 8.300 nan 0.000 0.485 163 L N -0.104 121.053 121.223 -0.110 0.000 2.141 163 L HA -0.210 4.130 4.340 0.001 0.000 0.209 163 L C 2.358 178.833 176.870 -0.659 0.000 1.094 163 L CA 1.440 55.993 54.840 -0.479 0.000 0.763 163 L CB -0.568 41.155 42.059 -0.560 0.000 0.908 163 L HN 0.145 nan 8.230 nan 0.000 0.437 164 K N -0.106 120.057 120.400 -0.394 0.000 2.062 164 K HA -0.077 4.243 4.320 0.001 0.000 0.205 164 K C 1.955 178.382 176.600 -0.289 0.000 1.051 164 K CA 0.835 56.959 56.287 -0.271 0.000 0.941 164 K CB -0.043 32.367 32.500 -0.151 0.000 0.719 164 K HN 0.222 nan 8.250 nan 0.000 0.440 165 R N 0.531 120.804 120.500 -0.379 0.000 2.339 165 R HA -0.009 4.331 4.340 0.001 0.000 0.199 165 R C 1.008 177.061 176.300 -0.412 0.000 1.018 165 R CA 0.432 56.285 56.100 -0.411 0.000 1.036 165 R CB 0.234 30.192 30.300 -0.569 0.000 0.899 165 R HN 0.023 nan 8.270 nan 0.000 0.473 166 V N -0.694 118.943 119.914 -0.461 0.000 3.451 166 V HA 0.047 4.167 4.120 0.001 0.000 0.288 166 V C 0.011 175.966 176.094 -0.231 0.000 1.502 166 V CA -0.212 61.840 62.300 -0.413 0.000 1.026 166 V CB -0.088 31.332 31.823 -0.670 0.000 0.840 166 V HN 0.426 nan 8.190 nan 0.000 0.437 167 N N 0.795 119.377 118.700 -0.197 0.000 2.740 167 N HA -0.262 4.478 4.740 0.001 0.000 0.248 167 N C -0.602 175.020 175.510 0.187 0.000 1.062 167 N CA 0.545 53.614 53.050 0.033 0.000 0.704 167 N CB -1.120 37.395 38.487 0.046 0.000 0.968 167 N HN 0.572 nan 8.380 nan 0.000 0.547 168 Y N -2.319 117.938 120.300 -0.071 0.000 3.491 168 Y HA -0.288 4.262 4.550 0.000 0.000 0.215 168 Y C 0.579 176.478 175.900 -0.003 0.000 1.219 168 Y CA 0.718 58.801 58.100 -0.027 0.000 1.485 168 Y CB -1.767 36.691 38.460 -0.004 0.000 1.450 168 Y HN 0.359 nan 8.280 nan 0.000 0.603 169 R N 1.525 122.052 120.500 0.045 0.000 3.752 169 R HA 0.345 4.686 4.340 0.001 0.000 0.291 169 R C 1.292 177.651 176.300 0.100 0.000 1.433 169 R CA 0.193 56.341 56.100 0.079 0.000 1.518 169 R CB -0.190 30.142 30.300 0.052 0.000 1.413 169 R HN 0.677 nan 8.270 nan 0.000 0.676 170 I N -2.553 118.109 120.570 0.153 0.000 3.603 170 I HA 0.172 4.343 4.170 0.001 0.000 0.297 170 I C 0.425 176.795 176.117 0.422 0.000 1.269 170 I CA 0.164 61.636 61.300 0.288 0.000 1.361 170 I CB 0.235 38.404 38.000 0.281 0.000 1.063 170 I HN 0.073 nan 8.210 nan 0.000 0.448 171 I N 5.756 126.487 120.570 0.268 0.000 2.406 171 I HA 0.174 4.344 4.170 0.001 0.000 0.293 171 I C -1.907 174.298 176.117 0.146 0.000 1.101 171 I CA -1.670 59.749 61.300 0.200 0.000 1.334 171 I CB 0.174 38.261 38.000 0.145 0.000 1.421 171 I HN -0.030 nan 8.210 nan 0.000 0.513 172 P HA 0.068 nan 4.420 nan 0.000 0.262 172 P C -0.449 176.690 177.300 -0.268 0.000 1.455 172 P CA 0.235 63.161 63.100 -0.290 0.000 1.217 172 P CB 0.181 31.517 31.700 -0.607 0.000 1.625 173 R N 2.365 122.743 120.500 -0.203 0.000 2.750 173 R HA 0.189 4.530 4.340 0.001 0.000 0.281 173 R C 0.971 177.213 176.300 -0.096 0.000 0.972 173 R CA -0.730 55.158 56.100 -0.353 0.000 0.912 173 R CB 1.268 31.197 30.300 -0.618 0.000 1.187 173 R HN 0.095 nan 8.270 nan 0.000 0.464 174 D N 1.299 121.644 120.400 -0.090 0.000 2.370 174 D HA -0.246 4.394 4.640 0.001 0.000 0.190 174 D C 0.714 177.138 176.300 0.206 0.000 1.019 174 D CA 2.074 56.106 54.000 0.052 0.000 0.869 174 D CB -0.078 40.696 40.800 -0.043 0.000 0.944 174 D HN 0.655 nan 8.370 nan 0.000 0.456 175 H N -1.000 118.240 119.070 0.283 0.000 2.524 175 H HA 0.125 4.681 4.556 0.000 0.000 0.280 175 H C 1.408 176.833 175.328 0.162 0.000 1.018 175 H CA -0.363 55.767 56.048 0.136 0.000 1.165 175 H CB 0.251 29.972 29.762 -0.068 0.000 1.411 175 H HN 0.025 nan 8.280 nan 0.000 0.569 176 N N 1.603 120.482 118.700 0.300 0.000 2.025 176 N HA -0.154 4.586 4.740 0.001 0.000 0.194 176 N C 1.640 177.276 175.510 0.210 0.000 1.044 176 N CA 1.388 54.586 53.050 0.247 0.000 0.851 176 N CB -0.095 38.549 38.487 0.262 0.000 1.036 176 N HN 0.294 nan 8.380 nan 0.000 0.422 177 I N -0.153 120.559 120.570 0.238 0.000 2.151 177 I HA -0.335 3.836 4.170 0.001 0.000 0.243 177 I C 2.020 178.199 176.117 0.103 0.000 1.080 177 I CA 1.413 62.806 61.300 0.155 0.000 1.339 177 I CB -0.713 37.389 38.000 0.171 0.000 1.039 177 I HN 0.268 nan 8.210 nan 0.000 0.409 178 T N 1.312 115.933 114.554 0.111 0.000 2.643 178 T HA -0.168 4.182 4.350 0.001 0.000 0.264 178 T C 1.954 176.681 174.700 0.045 0.000 1.045 178 T CA 1.416 63.552 62.100 0.059 0.000 1.155 178 T CB -0.458 68.428 68.868 0.031 0.000 0.863 178 T HN 0.211 nan 8.240 nan 0.000 0.420 179 L N 0.419 121.683 121.223 0.067 0.000 2.043 179 L HA -0.198 4.142 4.340 0.001 0.000 0.212 179 L C 2.965 179.864 176.870 0.047 0.000 1.075 179 L CA 1.125 55.998 54.840 0.056 0.000 0.752 179 L CB -0.664 41.449 42.059 0.091 0.000 0.891 179 L HN 0.454 nan 8.230 nan 0.000 0.432 180 C N -1.117 118.215 119.300 0.055 0.000 2.436 180 C HA -0.177 4.283 4.460 0.001 0.000 0.277 180 C C 3.226 178.223 174.990 0.012 0.000 1.241 180 C CA 1.418 60.452 59.018 0.026 0.000 1.721 180 C CB -0.518 27.231 27.740 0.015 0.000 2.043 180 C HN 0.535 nan 8.230 nan 0.000 0.472 181 S N 0.466 116.176 115.700 0.018 0.000 2.377 181 S HA -0.196 4.275 4.470 0.001 0.000 0.224 181 S C 1.553 176.159 174.600 0.010 0.000 1.042 181 S CA 2.151 60.359 58.200 0.012 0.000 1.086 181 S CB -0.485 62.723 63.200 0.014 0.000 0.995 181 S HN 0.634 nan 8.310 nan 0.000 0.428 182 I N 1.170 121.745 120.570 0.008 0.000 2.068 182 I HA -0.269 3.901 4.170 0.001 0.000 0.238 182 I C 2.561 178.685 176.117 0.012 0.000 1.046 182 I CA 1.784 63.086 61.300 0.005 0.000 1.306 182 I CB -0.577 37.422 38.000 -0.000 0.000 1.023 182 I HN 0.410 nan 8.210 nan 0.000 0.399 183 E N 0.613 120.822 120.200 0.015 0.000 2.394 183 E HA -0.262 4.088 4.350 0.001 0.000 0.202 183 E C 1.132 177.740 176.600 0.013 0.000 1.029 183 E CA 0.568 56.978 56.400 0.017 0.000 0.855 183 E CB 0.062 29.776 29.700 0.023 0.000 0.770 183 E HN 0.280 nan 8.360 nan 0.000 0.527 184 Q N 0.999 120.805 119.800 0.010 0.000 2.700 184 Q HA -0.000 4.340 4.340 0.001 0.000 0.232 184 Q C -0.675 175.337 176.000 0.020 0.000 1.110 184 Q CA 0.658 56.467 55.803 0.009 0.000 1.026 184 Q CB 0.557 29.304 28.738 0.015 0.000 1.311 184 Q HN -0.071 nan 8.270 nan 0.000 0.583 185 K N 2.285 122.698 120.400 0.021 0.000 2.339 185 K HA 0.121 4.441 4.320 0.001 0.000 0.286 185 K C -0.594 176.034 176.600 0.046 0.000 1.050 185 K CA -0.258 56.046 56.287 0.028 0.000 0.956 185 K CB 0.591 33.104 32.500 0.023 0.000 0.990 185 K HN 0.382 nan 8.250 nan 0.000 0.475 186 Q N 2.626 122.459 119.800 0.055 0.000 2.293 186 Q HA 0.210 4.551 4.340 0.001 0.000 0.261 186 Q C -0.638 175.427 176.000 0.108 0.000 0.960 186 Q CA -0.578 55.278 55.803 0.089 0.000 0.882 186 Q CB 1.768 30.557 28.738 0.085 0.000 1.275 186 Q HN 0.350 nan 8.270 nan 0.000 0.445 187 K N 1.718 122.215 120.400 0.162 0.000 2.383 187 K HA 0.069 4.390 4.320 0.001 0.000 0.286 187 K C 0.070 176.748 176.600 0.130 0.000 1.051 187 K CA -0.269 56.070 56.287 0.086 0.000 0.974 187 K CB 0.470 32.984 32.500 0.024 0.000 0.968 187 K HN 0.179 nan 8.250 nan 0.000 0.475 188 K N 3.123 123.537 120.400 0.024 0.000 2.448 188 K HA 0.077 4.397 4.320 0.001 0.000 0.278 188 K C -1.069 175.507 176.600 -0.040 0.000 1.009 188 K CA 0.579 56.903 56.287 0.062 0.000 0.995 188 K CB 0.211 32.717 32.500 0.010 0.000 0.917 188 K HN 0.229 nan 8.250 nan 0.000 0.481 189 F N 2.883 122.833 119.950 -0.000 0.000 2.556 189 F HA 0.272 4.799 4.527 0.001 0.000 0.327 189 F C 1.315 177.115 175.800 -0.001 0.000 1.059 189 F CA -0.922 57.078 58.000 -0.001 0.000 0.953 189 F CB 1.327 40.326 39.000 -0.001 0.000 1.227 189 F HN 0.248 nan 8.300 nan 0.000 0.478 190 V N 1.713 121.715 119.914 0.147 0.000 2.237 190 V HA -0.173 3.947 4.120 0.001 0.000 0.245 190 V C 0.835 176.991 176.094 0.104 0.000 1.046 190 V CA 1.195 63.547 62.300 0.087 0.000 1.007 190 V CB -0.321 31.536 31.823 0.057 0.000 0.638 190 V HN 0.352 nan 8.190 nan 0.000 0.445 191 I N 1.117 121.765 120.570 0.130 0.000 2.331 191 I HA 0.288 4.459 4.170 0.001 0.000 0.292 191 I C -0.221 175.943 176.117 0.078 0.000 0.998 191 I CA -0.638 60.712 61.300 0.083 0.000 1.267 191 I CB 0.780 38.816 38.000 0.059 0.000 1.386 191 I HN 0.233 nan 8.210 nan 0.000 0.476 192 D N 6.470 126.895 120.400 0.041 0.000 2.423 192 D HA 0.132 4.773 4.640 0.001 0.000 0.238 192 D C 0.338 176.612 176.300 -0.044 0.000 1.142 192 D CA 0.418 54.425 54.000 0.012 0.000 0.884 192 D CB 1.028 41.832 40.800 0.007 0.000 1.199 192 D HN 0.346 nan 8.370 nan 0.000 0.438 193 K N 1.587 121.932 120.400 -0.092 0.000 2.211 193 K HA 0.351 4.671 4.320 0.001 0.000 0.237 193 K C 0.158 176.702 176.600 -0.093 0.000 1.002 193 K CA -0.751 55.453 56.287 -0.138 0.000 0.885 193 K CB 0.984 33.329 32.500 -0.259 0.000 1.136 193 K HN 0.425 nan 8.250 nan 0.000 0.448 206 Y N 2.094 122.426 120.300 0.053 0.000 2.531 206 Y HA 0.330 4.881 4.550 0.000 0.000 0.249 206 Y C 0.699 176.615 175.900 0.026 0.000 1.168 206 Y CA -0.197 57.910 58.100 0.012 0.000 1.226 206 Y CB 0.748 39.177 38.460 -0.052 0.000 1.177 206 Y HN 0.482 nan 8.280 nan 0.000 0.527 207 V N 1.892 121.893 119.914 0.144 0.000 2.788 207 V HA -0.118 4.002 4.120 0.001 0.000 0.307 207 V C 0.988 177.135 176.094 0.089 0.000 1.069 207 V CA 0.492 62.855 62.300 0.104 0.000 1.173 207 V CB 0.287 32.153 31.823 0.072 0.000 0.925 207 V HN 0.662 nan 8.190 nan 0.000 0.492 208 N N 0.125 118.872 118.700 0.078 0.000 2.927 208 N HA -0.205 4.536 4.740 0.001 0.000 0.215 208 N C 0.711 176.267 175.510 0.076 0.000 0.868 208 N CA 1.599 54.689 53.050 0.066 0.000 1.075 208 N CB -0.599 37.920 38.487 0.054 0.000 0.989 208 N HN 0.763 nan 8.380 nan 0.000 0.609 209 R N 3.106 123.667 120.500 0.101 0.000 2.484 209 R HA 0.177 4.517 4.340 0.001 0.000 0.293 209 R C -2.264 174.094 176.300 0.096 0.000 1.023 209 R CA -0.716 55.451 56.100 0.111 0.000 1.037 209 R CB 0.207 30.610 30.300 0.172 0.000 0.951 209 R HN 0.055 nan 8.270 nan 0.000 0.418 210 P HA -0.071 nan 4.420 nan 0.000 0.266 210 P C -0.635 176.712 177.300 0.079 0.000 1.186 210 P CA 0.447 63.589 63.100 0.070 0.000 0.767 210 P CB 0.353 32.092 31.700 0.064 0.000 0.820 211 K N 1.355 121.801 120.400 0.076 0.000 2.914 211 K HA -0.287 4.034 4.320 0.001 0.000 0.253 211 K C 0.482 177.177 176.600 0.157 0.000 0.986 211 K CA 0.975 57.319 56.287 0.095 0.000 0.730 211 K CB -1.904 30.655 32.500 0.098 0.000 1.228 211 K HN 0.540 nan 8.250 nan 0.000 0.483 212 S N -1.674 114.099 115.700 0.121 0.000 3.521 212 S HA -0.229 4.242 4.470 0.001 0.000 0.328 212 S C 0.907 175.440 174.600 -0.111 0.000 1.165 212 S CA 1.781 60.045 58.200 0.107 0.000 0.941 212 S CB -1.570 61.734 63.200 0.174 0.000 0.951 212 S HN 1.515 nan 8.310 nan 0.000 0.539 213 G N -0.733 108.015 108.800 -0.088 0.000 2.141 213 G HA2 -0.302 3.658 3.960 0.001 0.000 0.242 213 G HA3 -0.302 3.658 3.960 0.001 0.000 0.242 213 G C -0.234 174.391 174.900 -0.459 0.000 0.982 213 G CA 0.314 45.225 45.100 -0.316 0.000 0.662 213 G HN 0.897 nan 8.290 nan 0.000 0.527 214 Y N 1.313 121.522 120.300 -0.151 0.000 2.888 214 Y HA 0.443 4.994 4.550 0.000 0.000 0.341 214 Y C 1.131 177.007 175.900 -0.039 0.000 1.241 214 Y CA -0.765 57.267 58.100 -0.114 0.000 1.440 214 Y CB 0.325 38.724 38.460 -0.102 0.000 1.517 214 Y HN 0.207 nan 8.280 nan 0.000 0.518 215 N N -0.393 118.342 118.700 0.058 0.000 2.143 215 N HA 0.043 4.784 4.740 0.001 0.000 0.222 215 N C 1.257 176.817 175.510 0.084 0.000 1.264 215 N CA 0.264 53.369 53.050 0.090 0.000 0.897 215 N CB 0.867 39.403 38.487 0.082 0.000 1.092 215 N HN 0.301 nan 8.380 nan 0.000 0.516 216 V N 1.934 121.852 119.914 0.007 0.000 2.216 216 V HA -0.204 3.916 4.120 0.001 0.000 0.243 216 V C 2.519 178.609 176.094 -0.005 0.000 1.044 216 V CA 1.463 63.745 62.300 -0.028 0.000 0.995 216 V CB -0.685 30.926 31.823 -0.354 0.000 0.633 216 V HN 0.204 nan 8.190 nan 0.000 0.446 217 L N 0.230 121.363 121.223 -0.150 0.000 2.089 217 L HA -0.271 4.070 4.340 0.001 0.000 0.213 217 L C 2.322 179.125 176.870 -0.111 0.000 1.079 217 L CA 1.999 56.700 54.840 -0.231 0.000 0.758 217 L CB -0.986 40.918 42.059 -0.259 0.000 0.891 217 L HN 0.442 nan 8.230 nan 0.000 0.433 218 D N -0.206 120.289 120.400 0.158 0.000 2.084 218 D HA -0.180 4.460 4.640 0.001 0.000 0.196 218 D C 2.064 178.520 176.300 0.260 0.000 0.985 218 D CA 0.925 55.113 54.000 0.313 0.000 0.826 218 D CB -0.195 40.795 40.800 0.316 0.000 0.978 218 D HN 0.145 nan 8.370 nan 0.000 0.456 219 K N -0.177 120.353 120.400 0.217 0.000 2.077 219 K HA -0.256 4.064 4.320 0.001 0.000 0.213 219 K C 2.089 178.794 176.600 0.175 0.000 1.051 219 K CA 1.488 57.884 56.287 0.181 0.000 0.929 219 K CB -0.336 32.282 32.500 0.196 0.000 0.715 219 K HN 0.288 nan 8.250 nan 0.000 0.451 220 Y N -1.087 119.237 120.300 0.040 0.000 2.200 220 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 220 Y C 2.379 178.308 175.900 0.049 0.000 1.137 220 Y CA 1.232 59.357 58.100 0.042 0.000 1.163 220 Y CB -0.375 38.108 38.460 0.039 0.000 0.988 220 Y HN 0.216 nan 8.280 nan 0.000 0.518 221 Y N 1.455 121.797 120.300 0.070 0.000 2.053 221 Y HA -0.327 4.224 4.550 0.000 0.000 0.277 221 Y C 2.380 178.312 175.900 0.054 0.000 1.159 221 Y CA 1.582 59.689 58.100 0.012 0.000 1.125 221 Y CB -0.741 37.714 38.460 -0.009 0.000 0.969 221 Y HN -0.065 nan 8.280 nan 0.000 0.492 222 R N -0.386 120.040 120.500 -0.124 0.000 2.096 222 R HA -0.263 4.077 4.340 0.001 0.000 0.240 222 R C 2.408 178.622 176.300 -0.143 0.000 1.139 222 R CA 1.896 57.869 56.100 -0.212 0.000 0.952 222 R CB -0.441 29.829 30.300 -0.050 0.000 0.854 222 R HN 0.211 nan 8.270 nan 0.000 0.436 223 R N 1.521 121.977 120.500 -0.073 0.000 2.096 223 R HA -0.161 4.180 4.340 0.001 0.000 0.240 223 R C 2.244 178.505 176.300 -0.063 0.000 1.139 223 R CA 1.956 58.010 56.100 -0.078 0.000 0.952 223 R CB -0.643 29.582 30.300 -0.125 0.000 0.854 223 R HN 0.481 nan 8.270 nan 0.000 0.436 224 I N -2.363 118.184 120.570 -0.039 0.000 2.286 224 I HA -0.148 4.022 4.170 0.001 0.000 0.248 224 I C 1.622 177.713 176.117 -0.043 0.000 1.115 224 I CA 1.298 62.589 61.300 -0.015 0.000 1.392 224 I CB -0.472 37.551 38.000 0.039 0.000 1.065 224 I HN -0.091 nan 8.210 nan 0.000 0.418 225 V N 1.193 121.042 119.914 -0.108 0.000 2.427 225 V HA -0.252 3.869 4.120 0.001 0.000 0.248 225 V C 2.751 178.821 176.094 -0.039 0.000 1.051 225 V CA 2.251 64.498 62.300 -0.089 0.000 1.048 225 V CB -0.953 30.762 31.823 -0.180 0.000 0.666 225 V HN 0.576 nan 8.190 nan 0.000 0.456 226 Q N -0.577 119.190 119.800 -0.055 0.000 2.123 226 Q HA -0.110 4.230 4.340 0.001 0.000 0.199 226 Q C 2.171 178.163 176.000 -0.015 0.000 0.966 226 Q CA 1.338 57.122 55.803 -0.030 0.000 0.845 226 Q CB 0.086 28.800 28.738 -0.039 0.000 0.907 226 Q HN 0.591 nan 8.270 nan 0.000 0.439 227 L N -0.146 121.066 121.223 -0.018 0.000 1.995 227 L HA -0.052 4.288 4.340 0.001 0.000 0.206 227 L C 1.990 178.865 176.870 0.009 0.000 1.098 227 L CA 0.986 55.821 54.840 -0.008 0.000 0.762 227 L CB -0.154 41.897 42.059 -0.015 0.000 0.900 227 L HN 0.224 nan 8.230 nan 0.000 0.441 228 V N -2.966 116.959 119.914 0.018 0.000 3.415 228 V HA 0.255 4.375 4.120 0.001 0.000 0.325 228 V C 1.707 177.844 176.094 0.073 0.000 1.313 228 V CA 0.456 62.779 62.300 0.038 0.000 1.228 228 V CB -0.736 31.110 31.823 0.039 0.000 1.131 228 V HN 0.431 nan 8.190 nan 0.000 0.433 229 G N 1.148 109.989 108.800 0.068 0.000 2.446 229 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 229 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 229 G C 0.914 175.928 174.900 0.190 0.000 1.168 229 G CA 0.946 46.120 45.100 0.123 0.000 0.771 229 G HN 0.593 nan 8.290 nan 0.000 0.551 230 S N -0.945 114.836 115.700 0.136 0.000 2.624 230 S HA 0.289 4.759 4.470 0.001 0.000 0.263 230 S C -0.007 174.723 174.600 0.217 0.000 1.287 230 S CA -0.721 57.572 58.200 0.154 0.000 0.990 230 S CB 0.918 64.179 63.200 0.101 0.000 0.950 230 S HN 0.241 nan 8.310 nan 0.000 0.561 231 F N 2.162 122.134 119.950 0.037 0.000 2.798 231 F HA 0.188 4.715 4.527 0.000 0.000 0.324 231 F C 0.008 175.818 175.800 0.017 0.000 1.210 231 F CA -0.311 57.705 58.000 0.027 0.000 1.379 231 F CB -0.393 38.611 39.000 0.008 0.000 1.368 231 F HN 0.328 nan 8.300 nan 0.000 0.565 232 N N 1.780 120.452 118.700 -0.046 0.000 2.750 232 N HA 0.334 5.075 4.740 0.001 0.000 0.253 232 N C 0.037 175.496 175.510 -0.086 0.000 1.408 232 N CA 0.216 53.195 53.050 -0.117 0.000 0.780 232 N CB 1.506 39.965 38.487 -0.047 0.000 1.191 232 N HN 0.407 nan 8.380 nan 0.000 0.511 233 A N -0.323 122.423 122.820 -0.123 0.000 1.808 233 A HA 0.572 4.893 4.320 0.001 0.000 0.190 233 A C 0.946 178.477 177.584 -0.088 0.000 1.822 233 A CA 0.533 52.526 52.037 -0.072 0.000 1.090 233 A CB 0.515 19.498 19.000 -0.029 0.000 1.004 233 A HN 0.234 nan 8.150 nan 0.000 0.602 234 S N -1.958 113.675 115.700 -0.112 0.000 2.455 234 S HA 0.036 4.506 4.470 0.001 0.000 0.110 234 S C -2.274 172.280 174.600 -0.077 0.000 0.603 234 S CA 0.411 58.555 58.200 -0.093 0.000 1.510 234 S CB -0.587 62.584 63.200 -0.048 0.000 0.940 234 S HN 0.422 nan 8.310 nan 0.000 0.267 235 P HA 0.251 nan 4.420 nan 0.000 0.269 235 P C -0.365 176.935 177.300 -0.000 0.000 1.461 235 P CA 0.479 63.578 63.100 -0.002 0.000 0.809 235 P CB -0.557 31.157 31.700 0.023 0.000 1.503 236 D N 1.540 121.881 120.400 -0.099 0.000 2.154 236 D HA -0.249 4.391 4.640 0.001 0.000 0.190 236 D C 1.895 178.337 176.300 0.236 0.000 1.003 236 D CA 1.856 55.774 54.000 -0.136 0.000 0.849 236 D CB -0.321 40.148 40.800 -0.552 0.000 0.942 236 D HN 0.116 nan 8.370 nan 0.000 0.446 237 K N 1.076 121.539 120.400 0.106 0.000 2.163 237 K HA -0.208 4.112 4.320 0.001 0.000 0.210 237 K C 1.437 178.099 176.600 0.103 0.000 1.048 237 K CA 1.672 58.027 56.287 0.114 0.000 0.928 237 K CB -0.498 32.048 32.500 0.077 0.000 0.716 237 K HN 0.104 nan 8.250 nan 0.000 0.459 238 S N -0.183 115.545 115.700 0.048 0.000 2.363 238 S HA 0.008 4.478 4.470 0.001 0.000 0.184 238 S C 0.416 174.973 174.600 -0.071 0.000 1.256 238 S CA 0.643 58.792 58.200 -0.085 0.000 1.818 238 S CB -0.260 62.675 63.200 -0.442 0.000 0.781 238 S HN 0.224 nan 8.310 nan 0.000 0.371 239 R N 1.913 122.322 120.500 -0.152 0.000 2.229 239 R HA 0.297 4.637 4.340 0.001 0.000 0.328 239 R C -0.451 175.805 176.300 -0.074 0.000 1.009 239 R CA -0.007 56.047 56.100 -0.077 0.000 0.864 239 R CB 0.609 30.871 30.300 -0.064 0.000 1.085 239 R HN 0.182 nan 8.270 nan 0.000 0.453 240 K N 3.765 124.018 120.400 -0.246 0.000 2.155 240 K HA 0.197 4.518 4.320 0.001 0.000 0.240 240 K C -1.075 175.151 176.600 -0.623 0.000 1.193 240 K CA -0.074 55.745 56.287 -0.780 0.000 1.104 240 K CB -0.003 32.128 32.500 -0.615 0.000 1.558 240 K HN 0.308 nan 8.250 nan 0.000 0.313 241 V N 0.958 120.591 119.914 -0.468 0.000 2.925 241 V HA 0.285 4.406 4.120 0.001 0.000 0.311 241 V C -0.812 175.134 176.094 -0.246 0.000 1.104 241 V CA -1.220 60.855 62.300 -0.374 0.000 0.954 241 V CB 2.191 33.738 31.823 -0.460 0.000 1.022 241 V HN 0.369 nan 8.190 nan 0.000 0.427 242 D N 1.923 122.157 120.400 -0.276 0.000 2.460 242 D HA 0.397 5.037 4.640 0.001 0.000 0.232 242 D C -1.118 175.094 176.300 -0.147 0.000 1.079 242 D CA -0.056 53.888 54.000 -0.095 0.000 0.864 242 D CB 1.067 41.837 40.800 -0.050 0.000 1.048 242 D HN 0.487 nan 8.370 nan 0.000 0.523 243 Y N 0.793 121.113 120.300 0.033 0.000 2.404 243 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 243 Y C 0.618 176.530 175.900 0.021 0.000 0.995 243 Y CA -0.586 57.534 58.100 0.033 0.000 1.201 243 Y CB 0.917 39.406 38.460 0.048 0.000 1.151 243 Y HN 0.027 nan 8.280 nan 0.000 0.517 244 V N 6.055 126.048 119.914 0.132 0.000 2.347 244 V HA 0.208 4.328 4.120 0.001 0.000 0.280 244 V C -0.507 175.634 176.094 0.079 0.000 1.021 244 V CA -0.818 61.529 62.300 0.079 0.000 0.847 244 V CB 1.308 33.155 31.823 0.041 0.000 0.990 244 V HN 0.475 nan 8.190 nan 0.000 0.444 245 L N 9.106 130.357 121.223 0.047 0.000 2.257 245 L HA 0.616 4.956 4.340 0.001 0.000 0.290 245 L C -2.219 174.668 176.870 0.027 0.000 1.044 245 L CA -1.715 53.142 54.840 0.028 0.000 0.810 245 L CB 0.796 42.822 42.059 -0.055 0.000 1.193 245 L HN 0.426 nan 8.230 nan 0.000 0.425 246 P HA -0.051 nan 4.420 nan 0.000 0.261 246 P C -2.133 175.183 177.300 0.027 0.000 1.140 246 P CA -0.246 62.876 63.100 0.037 0.000 0.757 246 P CB -0.365 31.363 31.700 0.047 0.000 0.735 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 63.110 63.100 0.017 0.000 0.800 247 P CB 0.000 31.709 31.700 0.015 0.000 0.726