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 3gfs_1_I DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.297 176.300 -0.005 0.000 1.140 3 M CA 0.000 55.303 55.300 0.004 0.000 0.988 3 M CB 0.000 32.603 32.600 0.005 0.000 1.302 4 L N 4.584 125.797 121.223 -0.017 0.000 2.362 4 L HA 0.860 5.200 4.340 -0.000 0.000 0.275 4 L C -1.842 175.011 176.870 -0.029 0.000 0.998 4 L CA -0.439 54.384 54.840 -0.028 0.000 0.820 4 L CB 2.179 44.213 42.059 -0.042 0.000 1.270 4 L HN 0.513 nan 8.230 nan 0.000 0.415 5 V N 6.353 126.246 119.914 -0.034 0.000 2.435 5 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 5 V C -0.044 176.025 176.094 -0.042 0.000 1.030 5 V CA -0.372 61.908 62.300 -0.033 0.000 0.881 5 V CB 1.643 33.451 31.823 -0.025 0.000 0.983 5 V HN 0.618 nan 8.190 nan 0.000 0.445 6 I N 4.167 124.716 120.570 -0.036 0.000 2.382 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 6 I C -0.255 175.843 176.117 -0.032 0.000 1.002 6 I CA -0.556 60.717 61.300 -0.045 0.000 1.135 6 I CB 1.724 39.705 38.000 -0.031 0.000 1.288 6 I HN 0.581 nan 8.210 nan 0.000 0.448 7 N N 4.624 123.306 118.700 -0.028 0.000 2.411 7 N HA 0.199 4.939 4.740 -0.000 0.000 0.259 7 N C 0.926 176.429 175.510 -0.012 0.000 1.103 7 N CA -0.052 52.989 53.050 -0.014 0.000 0.954 7 N CB 1.633 40.121 38.487 0.001 0.000 1.085 7 N HN 0.718 nan 8.380 nan 0.000 0.485 8 G N 1.879 110.663 108.800 -0.028 0.000 2.777 8 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.211 8 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.211 8 G C 0.542 175.422 174.900 -0.033 0.000 1.149 8 G CA 0.175 45.253 45.100 -0.035 0.000 0.785 8 G HN 0.570 nan 8.290 nan 0.000 0.536 9 T N 1.240 115.779 114.554 -0.024 0.000 2.832 9 T HA 0.426 4.775 4.350 -0.000 0.000 0.296 9 T C -1.627 173.124 174.700 0.084 0.000 0.968 9 T CA -1.411 60.700 62.100 0.018 0.000 1.107 9 T CB 1.885 70.770 68.868 0.028 0.000 0.916 9 T HN -0.070 nan 8.240 nan 0.000 0.517 10 P HA 0.192 nan 4.420 nan 0.000 0.245 10 P C -0.142 177.230 177.300 0.121 0.000 1.203 10 P CA 0.088 63.267 63.100 0.132 0.000 0.792 10 P CB 0.277 32.070 31.700 0.155 0.000 0.997 11 R N 0.625 121.210 120.500 0.142 0.000 2.296 11 R HA 0.159 4.499 4.340 -0.000 0.000 0.323 11 R C 0.991 177.352 176.300 0.101 0.000 1.067 11 R CA -0.141 56.041 56.100 0.136 0.000 0.946 11 R CB 0.379 30.776 30.300 0.161 0.000 0.991 11 R HN -0.087 nan 8.270 nan 0.000 0.448 12 K N 1.147 121.593 120.400 0.078 0.000 2.281 12 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 12 K C 0.578 177.051 176.600 -0.212 0.000 1.046 12 K CA 1.364 57.607 56.287 -0.074 0.000 0.938 12 K CB -0.001 32.411 32.500 -0.146 0.000 0.737 12 K HN 0.559 nan 8.250 nan 0.000 0.458 13 H N -1.374 117.721 119.070 0.042 0.000 2.542 13 H HA 0.272 4.828 4.556 -0.000 0.000 0.283 13 H C 0.565 175.918 175.328 0.042 0.000 1.059 13 H CA -0.142 55.928 56.048 0.037 0.000 1.162 13 H CB 0.407 30.187 29.762 0.029 0.000 1.539 13 H HN 0.102 nan 8.280 nan 0.000 0.543 14 G N 0.271 109.150 108.800 0.132 0.000 2.544 14 G HA2 0.022 3.982 3.960 -0.000 0.000 0.242 14 G HA3 0.022 3.982 3.960 -0.000 0.000 0.242 14 G C 0.717 175.662 174.900 0.076 0.000 1.247 14 G CA -0.570 44.596 45.100 0.111 0.000 0.840 14 G HN 0.373 nan 8.290 nan 0.000 0.578 15 R N 0.199 120.739 120.500 0.067 0.000 2.092 15 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 15 R C 2.749 179.069 176.300 0.034 0.000 1.119 15 R CA 1.672 57.800 56.100 0.046 0.000 0.970 15 R CB -0.381 29.945 30.300 0.042 0.000 0.864 15 R HN 0.569 nan 8.270 nan 0.000 0.440 16 T N 0.703 115.272 114.554 0.024 0.000 2.759 16 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 16 T C 1.737 176.448 174.700 0.018 0.000 1.042 16 T CA 1.202 63.306 62.100 0.007 0.000 1.140 16 T CB -0.160 68.693 68.868 -0.026 0.000 0.864 16 T HN 0.296 nan 8.240 nan 0.000 0.455 17 R N 0.600 121.115 120.500 0.026 0.000 2.081 17 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 17 R C 2.358 178.680 176.300 0.036 0.000 1.131 17 R CA 1.171 57.287 56.100 0.026 0.000 0.960 17 R CB -0.380 29.932 30.300 0.020 0.000 0.856 17 R HN 0.396 nan 8.270 nan 0.000 0.436 18 I N 0.630 121.224 120.570 0.039 0.000 2.179 18 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 18 I C 2.586 178.749 176.117 0.077 0.000 1.088 18 I CA 1.341 62.671 61.300 0.050 0.000 1.357 18 I CB -0.471 37.551 38.000 0.037 0.000 1.051 18 I HN 0.282 nan 8.210 nan 0.000 0.409 19 A N 0.818 123.676 122.820 0.062 0.000 1.902 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 19 A C 2.556 180.223 177.584 0.138 0.000 1.181 19 A CA 1.914 54.004 52.037 0.087 0.000 0.623 19 A CB -0.839 18.187 19.000 0.043 0.000 0.818 19 A HN 0.436 nan 8.150 nan 0.000 0.443 20 A N -0.544 122.324 122.820 0.079 0.000 1.877 20 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 20 A C 2.444 180.068 177.584 0.066 0.000 1.186 20 A CA 2.084 54.156 52.037 0.058 0.000 0.620 20 A CB -0.945 18.070 19.000 0.024 0.000 0.822 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 S N -1.503 114.240 115.700 0.070 0.000 2.382 21 S HA -0.185 4.284 4.470 -0.000 0.000 0.228 21 S C 1.802 176.447 174.600 0.075 0.000 1.027 21 S CA 1.530 59.764 58.200 0.057 0.000 0.991 21 S CB -0.593 62.639 63.200 0.053 0.000 0.823 21 S HN 0.723 nan 8.310 nan 0.000 0.469 22 Y N 2.289 122.595 120.300 0.011 0.000 2.114 22 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 22 Y C 1.886 177.813 175.900 0.044 0.000 1.143 22 Y CA 1.339 59.449 58.100 0.016 0.000 1.135 22 Y CB -0.526 37.949 38.460 0.025 0.000 0.980 22 Y HN 0.166 nan 8.280 nan 0.000 0.499 23 I N 0.511 121.058 120.570 -0.037 0.000 2.179 23 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 23 I C 2.733 178.827 176.117 -0.037 0.000 1.088 23 I CA 1.339 62.607 61.300 -0.053 0.000 1.357 23 I CB -0.910 37.116 38.000 0.044 0.000 1.051 23 I HN 0.394 nan 8.210 nan 0.000 0.409 24 A N 0.750 123.546 122.820 -0.039 0.000 1.940 24 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 24 A C 2.520 180.042 177.584 -0.104 0.000 1.176 24 A CA 2.005 54.018 52.037 -0.039 0.000 0.631 24 A CB -0.754 18.235 19.000 -0.020 0.000 0.814 24 A HN 0.460 nan 8.150 nan 0.000 0.446 25 A N -0.847 121.879 122.820 -0.158 0.000 1.854 25 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 25 A C 1.978 179.290 177.584 -0.453 0.000 1.192 25 A CA 1.544 53.450 52.037 -0.219 0.000 0.611 25 A CB -0.501 18.413 19.000 -0.144 0.000 0.832 25 A HN 0.393 nan 8.150 nan 0.000 0.442 26 L N -2.171 118.729 121.223 -0.539 0.000 2.313 26 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 26 L C 1.345 177.669 176.870 -0.909 0.000 1.119 26 L CA 1.238 55.633 54.840 -0.741 0.000 0.809 26 L CB -0.430 41.124 42.059 -0.842 0.000 0.933 26 L HN 0.512 nan 8.230 nan 0.000 0.449 27 Y N -1.850 118.176 120.300 -0.457 0.000 2.555 27 Y HA 0.229 4.779 4.550 -0.000 0.000 0.259 27 Y C 0.163 175.985 175.900 -0.130 0.000 1.179 27 Y CA -0.883 57.071 58.100 -0.243 0.000 1.230 27 Y CB -0.339 38.033 38.460 -0.146 0.000 1.146 27 Y HN 0.139 nan 8.280 nan 0.000 0.526 28 H N 0.580 119.657 119.070 0.011 0.000 2.496 28 H HA -0.154 4.402 4.556 -0.000 0.000 0.323 28 H C 0.454 175.794 175.328 0.020 0.000 1.054 28 H CA 1.107 57.156 56.048 0.001 0.000 1.095 28 H CB -1.570 28.186 29.762 -0.011 0.000 1.595 28 H HN 0.419 nan 8.280 nan 0.000 0.388 29 T N -2.634 111.965 114.554 0.075 0.000 2.949 29 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 29 T C 0.213 174.928 174.700 0.024 0.000 1.034 29 T CA -0.996 61.134 62.100 0.049 0.000 1.018 29 T CB 3.155 72.039 68.868 0.026 0.000 1.135 29 T HN 0.160 nan 8.240 nan 0.000 0.532 30 D N -0.112 120.293 120.400 0.008 0.000 2.362 30 D HA 0.398 5.037 4.640 -0.000 0.000 0.242 30 D C -0.935 175.351 176.300 -0.023 0.000 1.132 30 D CA -0.348 53.647 54.000 -0.009 0.000 0.907 30 D CB 0.754 41.541 40.800 -0.022 0.000 1.195 30 D HN 0.537 nan 8.370 nan 0.000 0.429 31 L N 3.673 124.877 121.223 -0.032 0.000 2.439 31 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 31 L C -1.433 175.391 176.870 -0.077 0.000 0.972 31 L CA -0.402 54.413 54.840 -0.042 0.000 0.836 31 L CB 1.406 43.455 42.059 -0.017 0.000 1.255 31 L HN 0.396 nan 8.230 nan 0.000 0.404 32 I N 4.339 124.832 120.570 -0.129 0.000 2.328 32 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 32 I C -0.823 175.213 176.117 -0.135 0.000 1.012 32 I CA -0.426 60.729 61.300 -0.242 0.000 1.195 32 I CB 1.469 39.207 38.000 -0.437 0.000 1.350 32 I HN 0.565 nan 8.210 nan 0.000 0.464 33 D N 6.938 127.314 120.400 -0.039 0.000 2.443 33 D HA 0.177 4.816 4.640 -0.000 0.000 0.221 33 D C 0.653 177.017 176.300 0.107 0.000 1.097 33 D CA -0.473 53.547 54.000 0.032 0.000 0.865 33 D CB 1.351 42.180 40.800 0.048 0.000 1.034 33 D HN 0.248 nan 8.370 nan 0.000 0.511 34 L N 3.005 124.279 121.223 0.086 0.000 2.450 34 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 34 L C 2.268 179.216 176.870 0.131 0.000 1.149 34 L CA 0.924 55.851 54.840 0.144 0.000 0.816 34 L CB -1.057 41.066 42.059 0.107 0.000 0.932 34 L HN 0.429 nan 8.230 nan 0.000 0.449 35 S N 0.005 115.763 115.700 0.097 0.000 2.423 35 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 35 S C 1.535 176.180 174.600 0.075 0.000 1.014 35 S CA 1.537 59.783 58.200 0.077 0.000 0.965 35 S CB 0.061 63.289 63.200 0.047 0.000 0.785 35 S HN 0.750 nan 8.310 nan 0.000 0.495 36 E N -1.448 118.811 120.200 0.097 0.000 2.676 36 E HA 0.149 4.499 4.350 -0.000 0.000 0.225 36 E C -0.018 176.643 176.600 0.102 0.000 0.944 36 E CA -0.455 55.992 56.400 0.078 0.000 1.156 36 E CB -0.421 29.313 29.700 0.056 0.000 1.117 36 E HN 0.478 nan 8.360 nan 0.000 0.523 37 F N 3.177 123.131 119.950 0.006 0.000 2.573 37 F HA 0.247 4.773 4.527 -0.000 0.000 0.349 37 F C -0.380 175.421 175.800 0.001 0.000 1.213 37 F CA -0.667 57.332 58.000 -0.002 0.000 1.300 37 F CB 0.459 39.457 39.000 -0.003 0.000 1.661 37 F HN -0.252 nan 8.300 nan 0.000 0.616 38 V N 5.990 125.858 119.914 -0.077 0.000 2.439 38 V HA 0.118 4.237 4.120 -0.000 0.000 0.271 38 V C 0.343 176.380 176.094 -0.095 0.000 1.040 38 V CA -0.242 62.041 62.300 -0.027 0.000 1.002 38 V CB 0.627 32.438 31.823 -0.021 0.000 1.000 38 V HN 0.412 nan 8.190 nan 0.000 0.477 39 L N 7.540 128.768 121.223 0.008 0.000 2.334 39 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 39 L C -1.824 175.092 176.870 0.076 0.000 1.020 39 L CA -1.783 53.044 54.840 -0.022 0.000 0.812 39 L CB 1.764 43.819 42.059 -0.007 0.000 1.264 39 L HN 0.460 nan 8.230 nan 0.000 0.439 40 P HA 0.110 nan 4.420 nan 0.000 0.274 40 P C -0.724 176.765 177.300 0.314 0.000 1.256 40 P CA -0.413 62.786 63.100 0.165 0.000 0.795 40 P CB 0.699 32.484 31.700 0.143 0.000 1.038 41 V N 2.140 122.189 119.914 0.225 0.000 2.479 41 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 41 V C 0.862 177.088 176.094 0.220 0.000 1.031 41 V CA -0.130 62.302 62.300 0.221 0.000 1.038 41 V CB -1.084 30.814 31.823 0.126 0.000 0.981 41 V HN 0.448 nan 8.190 nan 0.000 0.478 42 F N 6.514 126.454 119.950 -0.017 0.000 2.635 42 F HA 0.043 4.570 4.527 -0.000 0.000 0.379 42 F C 1.145 176.860 175.800 -0.142 0.000 1.094 42 F CA 0.531 58.322 58.000 -0.347 0.000 1.300 42 F CB 0.468 39.019 39.000 -0.749 0.000 1.035 42 F HN 0.750 nan 8.300 nan 0.000 0.581 43 N N 2.643 120.798 118.700 -0.908 0.000 2.082 43 N HA 0.183 4.923 4.740 -0.000 0.000 0.228 43 N C 0.871 175.889 175.510 -0.820 0.000 1.341 43 N CA 0.277 52.941 53.050 -0.642 0.000 0.873 43 N CB 0.420 38.745 38.487 -0.270 0.000 1.137 43 N HN 0.957 nan 8.380 nan 0.000 0.505 44 G N 0.056 107.940 108.800 -1.528 0.000 2.184 44 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 44 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 44 G C -0.440 174.276 174.900 -0.306 0.000 0.975 44 G CA 0.397 45.013 45.100 -0.807 0.000 0.642 44 G HN 0.400 nan 8.290 nan 0.000 0.536 45 E N -0.009 120.029 120.200 -0.269 0.000 2.354 45 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 45 E C 1.495 178.074 176.600 -0.034 0.000 1.036 45 E CA 0.263 56.597 56.400 -0.109 0.000 0.876 45 E CB 1.008 30.657 29.700 -0.085 0.000 1.009 45 E HN 0.459 nan 8.360 nan 0.000 0.416 46 A N 3.609 126.426 122.820 -0.004 0.000 1.972 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 46 A C 1.650 179.257 177.584 0.038 0.000 1.169 46 A CA 1.253 53.307 52.037 0.028 0.000 0.635 46 A CB -0.312 18.701 19.000 0.022 0.000 0.810 46 A HN 0.617 nan 8.150 nan 0.000 0.446 47 E N 0.331 120.544 120.200 0.023 0.000 2.268 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 47 E C 1.673 178.299 176.600 0.043 0.000 0.995 47 E CA 1.111 57.526 56.400 0.025 0.000 0.836 47 E CB -0.558 29.148 29.700 0.011 0.000 0.763 47 E HN 0.795 nan 8.360 nan 0.000 0.491 48 Q N 1.066 120.909 119.800 0.071 0.000 2.119 48 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 48 Q C 2.211 178.295 176.000 0.141 0.000 0.972 48 Q CA 1.737 57.620 55.803 0.133 0.000 0.847 48 Q CB -0.034 28.854 28.738 0.250 0.000 0.903 48 Q HN 0.398 nan 8.270 nan 0.000 0.433 49 S N -0.069 115.724 115.700 0.156 0.000 2.603 49 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 49 S C 1.424 176.066 174.600 0.070 0.000 0.972 49 S CA 0.807 59.091 58.200 0.140 0.000 0.935 49 S CB 0.132 63.422 63.200 0.151 0.000 0.769 49 S HN 0.199 nan 8.310 nan 0.000 0.536 50 E N 0.791 121.020 120.200 0.049 0.000 2.340 50 E HA 0.294 4.644 4.350 -0.000 0.000 0.194 50 E C 0.219 176.822 176.600 0.006 0.000 0.996 50 E CA -0.122 56.294 56.400 0.025 0.000 0.869 50 E CB -0.147 29.565 29.700 0.021 0.000 0.835 50 E HN 0.595 nan 8.360 nan 0.000 0.493 51 L N 2.085 123.306 121.223 -0.003 0.000 2.485 51 L HA -0.001 4.339 4.340 -0.000 0.000 0.275 51 L C 1.808 178.651 176.870 -0.044 0.000 1.207 51 L CA -0.073 54.746 54.840 -0.035 0.000 0.855 51 L CB 0.430 42.452 42.059 -0.062 0.000 1.114 51 L HN 0.256 nan 8.230 nan 0.000 0.485 52 L N 0.486 121.680 121.223 -0.050 0.000 2.201 52 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 52 L C 2.213 179.056 176.870 -0.045 0.000 1.105 52 L CA 1.160 55.977 54.840 -0.038 0.000 0.775 52 L CB -0.336 41.701 42.059 -0.037 0.000 0.913 52 L HN 0.650 nan 8.230 nan 0.000 0.440 53 K N 0.588 120.921 120.400 -0.112 0.000 2.025 53 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 53 K C 2.252 178.853 176.600 0.002 0.000 1.049 53 K CA 1.671 57.863 56.287 -0.158 0.000 0.933 53 K CB -0.305 31.941 32.500 -0.423 0.000 0.714 53 K HN 0.351 nan 8.250 nan 0.000 0.438 54 V N 0.738 120.588 119.914 -0.108 0.000 2.427 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 54 V C 1.810 177.901 176.094 -0.005 0.000 1.051 54 V CA 1.591 63.817 62.300 -0.124 0.000 1.048 54 V CB -0.226 31.424 31.823 -0.289 0.000 0.666 54 V HN 0.323 nan 8.190 nan 0.000 0.456 55 Q N -0.150 119.653 119.800 0.004 0.000 2.124 55 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 55 Q C 2.301 178.321 176.000 0.034 0.000 0.977 55 Q CA 2.124 57.940 55.803 0.021 0.000 0.850 55 Q CB -0.153 28.593 28.738 0.013 0.000 0.901 55 Q HN 0.856 nan 8.270 nan 0.000 0.429 56 E N 0.457 120.697 120.200 0.067 0.000 2.106 56 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 56 E C 1.972 178.623 176.600 0.086 0.000 0.984 56 E CA 0.517 56.979 56.400 0.102 0.000 0.806 56 E CB 0.042 29.855 29.700 0.189 0.000 0.750 56 E HN 0.194 nan 8.360 nan 0.000 0.458 57 L N 1.569 122.864 121.223 0.121 0.000 1.989 57 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 57 L C 2.015 178.863 176.870 -0.038 0.000 1.071 57 L CA 1.979 56.824 54.840 0.009 0.000 0.749 57 L CB -0.329 41.767 42.059 0.062 0.000 0.890 57 L HN -0.028 nan 8.230 nan 0.000 0.431 58 K N -0.936 119.459 120.400 -0.009 0.000 2.032 58 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 58 K C 2.195 178.754 176.600 -0.067 0.000 1.048 58 K CA 1.661 57.925 56.287 -0.038 0.000 0.927 58 K CB -0.405 32.096 32.500 0.002 0.000 0.712 58 K HN 0.448 nan 8.250 nan 0.000 0.441 59 Q N 1.325 121.103 119.800 -0.037 0.000 2.119 59 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 59 Q C 1.881 177.847 176.000 -0.057 0.000 0.972 59 Q CA 1.470 57.250 55.803 -0.038 0.000 0.847 59 Q CB 0.145 28.875 28.738 -0.013 0.000 0.903 59 Q HN 0.281 nan 8.270 nan 0.000 0.433 60 R N -0.731 119.731 120.500 -0.064 0.000 2.193 60 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 60 R C 2.319 178.551 176.300 -0.113 0.000 1.055 60 R CA 0.710 56.763 56.100 -0.078 0.000 0.995 60 R CB 0.161 30.410 30.300 -0.085 0.000 0.893 60 R HN 0.067 nan 8.270 nan 0.000 0.459 61 V N 0.668 120.486 119.914 -0.160 0.000 2.407 61 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 61 V C 2.565 178.513 176.094 -0.244 0.000 1.041 61 V CA 2.255 64.404 62.300 -0.251 0.000 1.040 61 V CB -0.391 31.174 31.823 -0.430 0.000 0.671 61 V HN 0.512 nan 8.190 nan 0.000 0.455 62 T N -1.833 112.604 114.554 -0.195 0.000 2.867 62 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 62 T C 1.879 176.525 174.700 -0.089 0.000 1.057 62 T CA 1.419 63.433 62.100 -0.143 0.000 1.136 62 T CB -0.245 68.561 68.868 -0.103 0.000 0.874 62 T HN 0.347 nan 8.240 nan 0.000 0.466 63 K N 1.821 122.176 120.400 -0.076 0.000 2.296 63 K HA 0.269 4.589 4.320 -0.000 0.000 0.200 63 K C 0.937 177.512 176.600 -0.042 0.000 1.048 63 K CA 0.409 56.667 56.287 -0.048 0.000 0.966 63 K CB -0.500 31.976 32.500 -0.039 0.000 0.754 63 K HN 0.516 nan 8.250 nan 0.000 0.466 64 A N 2.703 125.489 122.820 -0.057 0.000 2.440 64 A HA 0.035 4.355 4.320 -0.000 0.000 0.251 64 A C 0.536 178.108 177.584 -0.021 0.000 1.089 64 A CA -0.043 51.971 52.037 -0.039 0.000 0.779 64 A CB 0.258 19.228 19.000 -0.051 0.000 1.022 64 A HN 0.439 nan 8.150 nan 0.000 0.492 65 D N 0.891 121.289 120.400 -0.003 0.000 2.289 65 D HA 0.325 4.965 4.640 -0.000 0.000 0.207 65 D C 0.376 176.692 176.300 0.026 0.000 0.966 65 D CA 1.067 55.075 54.000 0.013 0.000 0.868 65 D CB 0.019 40.829 40.800 0.016 0.000 0.943 65 D HN 0.800 nan 8.370 nan 0.000 0.514 66 A N -0.310 122.522 122.820 0.019 0.000 2.594 66 A HA 0.605 4.925 4.320 -0.000 0.000 0.296 66 A C -1.582 176.009 177.584 0.012 0.000 1.061 66 A CA -0.822 51.230 52.037 0.025 0.000 0.689 66 A CB 1.000 20.014 19.000 0.024 0.000 1.280 66 A HN 0.103 nan 8.150 nan 0.000 0.406 67 I N 1.694 122.278 120.570 0.024 0.000 2.465 67 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 67 I C -0.742 175.373 176.117 -0.003 0.000 1.014 67 I CA -1.068 60.246 61.300 0.023 0.000 1.093 67 I CB 2.131 40.182 38.000 0.084 0.000 1.267 67 I HN 0.338 nan 8.210 nan 0.000 0.431 68 V N 6.969 126.869 119.914 -0.023 0.000 2.334 68 V HA 0.230 4.349 4.120 -0.000 0.000 0.267 68 V C -0.188 175.889 176.094 -0.029 0.000 1.040 68 V CA -0.480 61.795 62.300 -0.042 0.000 0.866 68 V CB 1.311 33.096 31.823 -0.064 0.000 1.019 68 V HN 0.376 nan 8.190 nan 0.000 0.468 69 L N 7.390 128.594 121.223 -0.032 0.000 2.259 69 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 69 L C -0.536 176.307 176.870 -0.045 0.000 1.051 69 L CA 0.172 54.993 54.840 -0.031 0.000 0.824 69 L CB 0.871 42.909 42.059 -0.036 0.000 1.206 69 L HN 0.461 nan 8.230 nan 0.000 0.429 70 L N 3.961 125.160 121.223 -0.041 0.000 2.322 70 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 70 L C 0.124 176.956 176.870 -0.064 0.000 1.036 70 L CA 0.021 54.832 54.840 -0.047 0.000 0.807 70 L CB 1.822 43.862 42.059 -0.031 0.000 1.226 70 L HN 0.606 nan 8.230 nan 0.000 0.433 71 S N 2.700 118.349 115.700 -0.086 0.000 2.533 71 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 71 S C -2.940 171.554 174.600 -0.177 0.000 1.143 71 S CA -1.119 57.001 58.200 -0.134 0.000 0.891 71 S CB 2.011 65.131 63.200 -0.134 0.000 1.105 71 S HN 0.310 nan 8.310 nan 0.000 0.468 72 P HA 0.201 nan 4.420 nan 0.000 0.274 72 P C -1.021 176.041 177.300 -0.396 0.000 1.237 72 P CA -0.210 62.677 63.100 -0.356 0.000 0.793 72 P CB 0.404 31.733 31.700 -0.617 0.000 0.977 73 E N 1.679 121.748 120.200 -0.218 0.000 2.044 73 E HA 0.173 4.523 4.350 -0.000 0.000 0.282 73 E C -1.084 175.518 176.600 0.003 0.000 1.031 73 E CA -0.427 55.902 56.400 -0.118 0.000 0.824 73 E CB -0.051 29.629 29.700 -0.032 0.000 1.076 73 E HN 0.396 nan 8.360 nan 0.000 0.395 74 Y N 3.757 124.008 120.300 -0.082 0.000 2.342 74 Y HA 0.173 4.722 4.550 -0.000 0.000 0.338 74 Y C 0.009 175.830 175.900 -0.131 0.000 0.965 74 Y CA -1.448 56.531 58.100 -0.200 0.000 1.159 74 Y CB 0.919 39.266 38.460 -0.189 0.000 1.157 74 Y HN 0.636 nan 8.280 nan 0.000 0.486 75 H N 1.284 120.451 119.070 0.162 0.000 2.677 75 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 75 H C 0.548 175.914 175.328 0.063 0.000 1.171 75 H CA 0.523 56.622 56.048 0.085 0.000 1.139 75 H CB -1.771 28.032 29.762 0.067 0.000 1.515 75 H HN 0.842 nan 8.280 nan 0.000 0.423 76 S N -2.340 113.439 115.700 0.131 0.000 3.698 76 S HA -0.106 4.364 4.470 -0.000 0.000 0.338 76 S C 1.046 175.681 174.600 0.057 0.000 1.089 76 S CA 1.180 59.426 58.200 0.076 0.000 0.991 76 S CB -1.014 62.227 63.200 0.068 0.000 0.909 76 S HN 1.317 nan 8.310 nan 0.000 0.485 77 G N -0.030 108.803 108.800 0.054 0.000 2.608 77 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 77 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 77 G C -0.457 174.435 174.900 -0.013 0.000 1.425 77 G CA -0.488 44.627 45.100 0.025 0.000 0.787 77 G HN 0.560 nan 8.290 nan 0.000 0.484 78 M N 0.506 120.083 119.600 -0.038 0.000 2.207 78 M HA 0.543 5.023 4.480 -0.000 0.000 0.311 78 M C 0.812 177.069 176.300 -0.072 0.000 1.127 78 M CA -0.171 55.077 55.300 -0.086 0.000 1.181 78 M CB 0.697 33.253 32.600 -0.073 0.000 1.409 78 M HN 0.774 nan 8.290 nan 0.000 0.461 79 S N 1.292 116.900 115.700 -0.154 0.000 2.568 79 S HA 0.254 4.724 4.470 -0.000 0.000 0.282 79 S C 1.108 175.751 174.600 0.073 0.000 1.338 79 S CA -0.388 57.779 58.200 -0.055 0.000 1.045 79 S CB 0.726 63.833 63.200 -0.154 0.000 0.873 79 S HN 0.925 nan 8.310 nan 0.000 0.516 80 G N 1.562 110.460 108.800 0.164 0.000 2.422 80 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.218 80 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.218 80 G C 1.531 176.501 174.900 0.117 0.000 1.146 80 G CA 0.661 45.838 45.100 0.128 0.000 0.769 80 G HN 1.112 nan 8.290 nan 0.000 0.547 81 A N 0.492 123.393 122.820 0.134 0.000 1.883 81 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 81 A C 2.348 180.000 177.584 0.114 0.000 1.186 81 A CA 1.762 53.879 52.037 0.133 0.000 0.624 81 A CB -0.454 18.628 19.000 0.137 0.000 0.822 81 A HN 0.461 nan 8.150 nan 0.000 0.444 82 L N -0.485 120.780 121.223 0.069 0.000 2.056 82 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 82 L C 2.213 179.111 176.870 0.046 0.000 1.078 82 L CA 2.640 57.508 54.840 0.046 0.000 0.749 82 L CB -0.586 41.470 42.059 -0.006 0.000 0.901 82 L HN 0.302 nan 8.230 nan 0.000 0.433 83 K N 0.113 120.531 120.400 0.029 0.000 2.097 83 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 83 K C 2.033 178.642 176.600 0.016 0.000 1.049 83 K CA 1.733 58.023 56.287 0.004 0.000 0.933 83 K CB -0.606 31.893 32.500 -0.001 0.000 0.717 83 K HN 0.478 nan 8.250 nan 0.000 0.442 84 N N -0.045 118.698 118.700 0.072 0.000 2.120 84 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 84 N C 1.465 177.110 175.510 0.225 0.000 1.024 84 N CA 1.737 54.854 53.050 0.112 0.000 0.852 84 N CB -0.371 38.228 38.487 0.187 0.000 1.003 84 N HN 0.258 nan 8.380 nan 0.000 0.424 85 A N 0.475 123.458 122.820 0.271 0.000 1.902 85 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 85 A C 2.277 180.044 177.584 0.305 0.000 1.181 85 A CA 1.080 53.335 52.037 0.364 0.000 0.623 85 A CB -0.819 18.312 19.000 0.219 0.000 0.818 85 A HN 0.381 nan 8.150 nan 0.000 0.443 86 L N -0.496 120.814 121.223 0.145 0.000 2.201 86 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 86 L C 1.658 178.523 176.870 -0.008 0.000 1.105 86 L CA 1.069 55.962 54.840 0.087 0.000 0.775 86 L CB -0.620 41.426 42.059 -0.022 0.000 0.913 86 L HN 0.273 nan 8.230 nan 0.000 0.440 87 D N -0.077 120.232 120.400 -0.152 0.000 2.263 87 D HA -0.146 4.493 4.640 -0.000 0.000 0.208 87 D C 1.950 177.843 176.300 -0.679 0.000 0.971 87 D CA 1.223 54.915 54.000 -0.513 0.000 0.867 87 D CB -0.090 40.254 40.800 -0.760 0.000 0.929 87 D HN 0.269 nan 8.370 nan 0.000 0.492 88 F N 0.235 120.061 119.950 -0.207 0.000 2.558 88 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 88 F C 1.365 177.171 175.800 0.011 0.000 1.119 88 F CA 0.303 58.289 58.000 -0.023 0.000 1.451 88 F CB 0.096 39.166 39.000 0.117 0.000 1.091 88 F HN -0.149 nan 8.300 nan 0.000 0.563 89 L N -1.444 119.882 121.223 0.172 0.000 2.492 89 L HA 0.595 4.935 4.340 -0.000 0.000 0.263 89 L C 0.346 177.299 176.870 0.138 0.000 1.062 89 L CA -0.652 54.300 54.840 0.186 0.000 0.817 89 L CB 1.385 43.633 42.059 0.313 0.000 1.441 89 L HN -0.057 nan 8.230 nan 0.000 0.493 90 S N -2.336 113.480 115.700 0.193 0.000 2.724 90 S HA 0.125 4.595 4.470 -0.000 0.000 0.278 90 S C 0.347 175.073 174.600 0.210 0.000 1.190 90 S CA 0.007 58.296 58.200 0.149 0.000 0.860 90 S CB 0.788 64.033 63.200 0.075 0.000 1.206 90 S HN 0.626 nan 8.310 nan 0.000 0.507 91 S N -0.247 115.533 115.700 0.134 0.000 2.469 91 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 91 S C 1.395 176.023 174.600 0.046 0.000 0.998 91 S CA 1.336 59.609 58.200 0.120 0.000 0.957 91 S CB -0.789 62.457 63.200 0.077 0.000 0.764 91 S HN 0.760 nan 8.310 nan 0.000 0.514 92 E N 0.991 121.210 120.200 0.031 0.000 2.118 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 92 E C 1.790 178.368 176.600 -0.037 0.000 0.992 92 E CA 1.423 57.818 56.400 -0.008 0.000 0.804 92 E CB -0.068 29.634 29.700 0.004 0.000 0.741 92 E HN 0.666 nan 8.360 nan 0.000 0.458 93 Q N -1.434 118.332 119.800 -0.056 0.000 2.391 93 Q HA 0.115 4.455 4.340 -0.000 0.000 0.211 93 Q C 1.018 176.839 176.000 -0.298 0.000 0.908 93 Q CA 0.589 56.264 55.803 -0.212 0.000 0.920 93 Q CB 0.287 28.819 28.738 -0.343 0.000 1.056 93 Q HN 0.263 nan 8.270 nan 0.000 0.523 94 F N 0.357 120.301 119.950 -0.010 0.000 2.720 94 F HA 0.224 4.751 4.527 0.000 0.000 0.301 94 F C 0.595 176.394 175.800 -0.002 0.000 1.103 94 F CA -0.527 57.473 58.000 0.000 0.000 1.291 94 F CB 0.662 39.665 39.000 0.005 0.000 1.086 94 F HN -0.217 nan 8.300 nan 0.000 0.592 95 K N 0.865 121.314 120.400 0.082 0.000 2.437 95 K HA -0.153 4.167 4.320 -0.000 0.000 0.277 95 K C -0.385 176.205 176.600 -0.017 0.000 1.073 95 K CA 0.367 56.583 56.287 -0.119 0.000 1.105 95 K CB -0.169 32.111 32.500 -0.368 0.000 0.881 95 K HN 0.208 nan 8.250 nan 0.000 0.475 96 Y N -0.164 120.224 120.300 0.146 0.000 4.798 96 Y HA -0.298 4.251 4.550 -0.000 0.000 0.237 96 Y C 0.090 176.059 175.900 0.115 0.000 1.017 96 Y CA 1.094 59.273 58.100 0.131 0.000 2.010 96 Y CB -2.033 36.465 38.460 0.064 0.000 1.582 96 Y HN 0.625 nan 8.280 nan 0.000 0.621 97 K N 2.652 123.203 120.400 0.252 0.000 2.412 97 K HA 0.246 4.566 4.320 -0.000 0.000 0.284 97 K C -2.577 174.128 176.600 0.176 0.000 1.046 97 K CA -1.395 55.009 56.287 0.194 0.000 0.999 97 K CB 0.583 33.212 32.500 0.215 0.000 0.941 97 K HN -0.109 nan 8.250 nan 0.000 0.474 98 P HA -0.014 nan 4.420 nan 0.000 0.267 98 P C -1.252 176.076 177.300 0.048 0.000 1.209 98 P CA -0.187 62.967 63.100 0.089 0.000 0.763 98 P CB 0.824 32.584 31.700 0.101 0.000 0.816 99 V N 3.206 123.115 119.914 -0.007 0.000 2.638 99 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 99 V C -0.159 175.881 176.094 -0.091 0.000 1.052 99 V CA -0.858 61.430 62.300 -0.021 0.000 0.885 99 V CB 2.085 33.909 31.823 0.001 0.000 0.999 99 V HN 0.558 nan 8.190 nan 0.000 0.424 100 A N 5.562 128.333 122.820 -0.083 0.000 2.331 100 A HA 0.899 5.219 4.320 -0.000 0.000 0.320 100 A C -0.883 176.649 177.584 -0.086 0.000 1.138 100 A CA -0.522 51.452 52.037 -0.106 0.000 0.790 100 A CB 0.842 19.777 19.000 -0.108 0.000 1.206 100 A HN 0.794 nan 8.150 nan 0.000 0.470 101 L N 2.392 123.560 121.223 -0.091 0.000 2.322 101 L HA 0.685 5.025 4.340 -0.000 0.000 0.279 101 L C -0.500 176.326 176.870 -0.073 0.000 1.036 101 L CA -0.558 54.234 54.840 -0.080 0.000 0.807 101 L CB 1.496 43.505 42.059 -0.083 0.000 1.226 101 L HN 0.716 nan 8.230 nan 0.000 0.433 102 L N 2.573 123.756 121.223 -0.066 0.000 2.505 102 L HA 0.784 5.124 4.340 -0.000 0.000 0.266 102 L C -1.076 175.758 176.870 -0.060 0.000 0.954 102 L CA -0.192 54.611 54.840 -0.061 0.000 0.852 102 L CB 1.844 43.871 42.059 -0.053 0.000 1.282 102 L HN 0.745 nan 8.230 nan 0.000 0.403 103 A N 4.337 127.122 122.820 -0.058 0.000 2.350 103 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 103 A C -1.349 176.208 177.584 -0.045 0.000 1.118 103 A CA -0.533 51.468 52.037 -0.061 0.000 0.783 103 A CB 1.967 20.931 19.000 -0.059 0.000 1.236 103 A HN 0.413 nan 8.150 nan 0.000 0.457 104 V N 1.487 121.371 119.914 -0.050 0.000 2.378 104 V HA 0.682 4.802 4.120 -0.000 0.000 0.288 104 V C 0.401 176.485 176.094 -0.017 0.000 1.016 104 V CA -0.201 62.087 62.300 -0.021 0.000 0.840 104 V CB 0.891 32.704 31.823 -0.017 0.000 0.994 104 V HN 1.217 nan 8.190 nan 0.000 0.431 105 A N 3.256 126.082 122.820 0.011 0.000 2.356 105 A HA 0.774 5.094 4.320 -0.000 0.000 0.323 105 A C 1.237 178.840 177.584 0.032 0.000 1.119 105 A CA 0.032 52.080 52.037 0.019 0.000 0.790 105 A CB 1.626 20.637 19.000 0.017 0.000 1.273 105 A HN 0.937 nan 8.150 nan 0.000 0.452 106 G N -0.031 108.791 108.800 0.037 0.000 2.471 106 G HA2 0.425 4.385 3.960 -0.000 0.000 0.219 106 G HA3 0.425 4.385 3.960 -0.000 0.000 0.219 106 G C 0.853 175.765 174.900 0.021 0.000 1.125 106 G CA 1.219 46.339 45.100 0.033 0.000 0.775 106 G HN 2.065 nan 8.290 nan 0.000 0.548 107 G N -2.639 106.174 108.800 0.021 0.000 2.332 107 G HA2 0.490 4.450 3.960 -0.000 0.000 0.265 107 G HA3 0.490 4.450 3.960 -0.000 0.000 0.265 107 G C 0.664 175.574 174.900 0.016 0.000 1.329 107 G CA 0.464 45.573 45.100 0.014 0.000 0.949 107 G HN 1.621 nan 8.290 nan 0.000 0.476 108 G N 0.005 108.812 108.800 0.012 0.000 2.622 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.307 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.307 108 G C 0.375 175.284 174.900 0.014 0.000 1.226 108 G CA 1.206 46.313 45.100 0.012 0.000 0.997 108 G HN 1.391 nan 8.290 nan 0.000 0.551 109 D N 2.243 122.652 120.400 0.016 0.000 2.615 109 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 109 D C 0.995 177.304 176.300 0.016 0.000 1.233 109 D CA 0.769 54.777 54.000 0.015 0.000 0.829 109 D CB -0.024 40.783 40.800 0.013 0.000 1.024 109 D HN 0.668 nan 8.370 nan 0.000 0.490 110 G N -0.986 107.825 108.800 0.019 0.000 2.451 110 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 110 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 110 G C 0.924 175.831 174.900 0.012 0.000 1.166 110 G CA 0.090 45.200 45.100 0.018 0.000 0.884 110 G HN 0.215 nan 8.290 nan 0.000 0.514 111 G N 0.060 108.861 108.800 0.003 0.000 2.697 111 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.200 111 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.200 111 G C 1.277 176.167 174.900 -0.017 0.000 1.106 111 G CA 0.377 45.472 45.100 -0.009 0.000 0.748 111 G HN 0.496 nan 8.290 nan 0.000 0.503 112 I N 2.276 122.839 120.570 -0.011 0.000 2.226 112 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 112 I C 2.469 178.575 176.117 -0.019 0.000 1.100 112 I CA 1.754 63.045 61.300 -0.016 0.000 1.374 112 I CB -1.242 36.752 38.000 -0.011 0.000 1.057 112 I HN 0.256 nan 8.210 nan 0.000 0.413 113 N N 1.271 119.965 118.700 -0.010 0.000 2.104 113 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 113 N C 1.913 177.413 175.510 -0.018 0.000 1.024 113 N CA 1.675 54.720 53.050 -0.009 0.000 0.853 113 N CB -0.171 38.319 38.487 0.006 0.000 1.008 113 N HN 0.368 nan 8.380 nan 0.000 0.424 114 A N 1.240 124.045 122.820 -0.025 0.000 1.898 114 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 114 A C 2.439 179.991 177.584 -0.053 0.000 1.181 114 A CA 0.809 52.819 52.037 -0.043 0.000 0.620 114 A CB -0.678 18.285 19.000 -0.062 0.000 0.819 114 A HN 0.197 nan 8.150 nan 0.000 0.442 115 L N -0.257 120.937 121.223 -0.049 0.000 2.017 115 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 115 L C 2.394 179.231 176.870 -0.056 0.000 1.073 115 L CA 1.447 56.254 54.840 -0.055 0.000 0.745 115 L CB -0.723 41.306 42.059 -0.050 0.000 0.894 115 L HN 0.375 nan 8.230 nan 0.000 0.432 116 N N 0.110 118.783 118.700 -0.046 0.000 2.069 116 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 116 N C 1.548 177.028 175.510 -0.051 0.000 1.031 116 N CA 1.531 54.554 53.050 -0.045 0.000 0.852 116 N CB -0.731 37.735 38.487 -0.034 0.000 1.018 116 N HN 0.400 nan 8.380 nan 0.000 0.423 117 N N 0.485 119.157 118.700 -0.046 0.000 2.036 117 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 117 N C 1.666 177.134 175.510 -0.069 0.000 1.037 117 N CA 1.312 54.332 53.050 -0.049 0.000 0.855 117 N CB -0.005 38.459 38.487 -0.038 0.000 1.033 117 N HN 0.160 nan 8.380 nan 0.000 0.423 118 M N 0.169 119.723 119.600 -0.076 0.000 2.117 118 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 118 M C 2.444 178.678 176.300 -0.110 0.000 1.065 118 M CA 1.275 56.516 55.300 -0.097 0.000 1.114 118 M CB -0.237 32.307 32.600 -0.093 0.000 1.361 118 M HN 0.136 nan 8.290 nan 0.000 0.408 119 R N -0.005 120.439 120.500 -0.094 0.000 2.073 119 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 119 R C 2.023 178.264 176.300 -0.099 0.000 1.134 119 R CA 2.068 58.111 56.100 -0.095 0.000 0.952 119 R CB -0.329 29.924 30.300 -0.078 0.000 0.850 119 R HN 0.280 nan 8.270 nan 0.000 0.433 120 T N -0.100 114.401 114.554 -0.087 0.000 2.777 120 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 120 T C 1.767 176.405 174.700 -0.103 0.000 1.040 120 T CA 1.370 63.419 62.100 -0.085 0.000 1.141 120 T CB -0.091 68.737 68.868 -0.068 0.000 0.868 120 T HN 0.023 nan 8.240 nan 0.000 0.444 121 V N 1.632 121.477 119.914 -0.115 0.000 2.307 121 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 121 V C 2.594 178.573 176.094 -0.192 0.000 1.045 121 V CA 1.295 63.510 62.300 -0.140 0.000 1.024 121 V CB -0.521 31.217 31.823 -0.142 0.000 0.651 121 V HN 0.406 nan 8.190 nan 0.000 0.449 122 M N 0.747 120.218 119.600 -0.215 0.000 2.086 122 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 122 M C 2.373 178.558 176.300 -0.193 0.000 1.067 122 M CA 2.015 57.149 55.300 -0.276 0.000 1.116 122 M CB -1.334 31.125 32.600 -0.235 0.000 1.348 122 M HN 0.539 nan 8.290 nan 0.000 0.407 123 R N 0.224 120.637 120.500 -0.144 0.000 2.189 123 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 123 R C 2.050 178.261 176.300 -0.149 0.000 1.092 123 R CA 1.688 57.708 56.100 -0.133 0.000 0.989 123 R CB -1.919 28.307 30.300 -0.124 0.000 0.876 123 R HN 0.339 nan 8.270 nan 0.000 0.457 124 G N 0.766 109.486 108.800 -0.133 0.000 2.443 124 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 124 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 124 G C 1.105 175.959 174.900 -0.077 0.000 1.131 124 G CA 0.845 45.879 45.100 -0.110 0.000 0.775 124 G HN 0.356 nan 8.290 nan 0.000 0.547 125 V N -4.447 115.415 119.914 -0.087 0.000 3.342 125 V HA 0.453 4.573 4.120 -0.000 0.000 0.322 125 V C 0.902 177.069 176.094 0.123 0.000 1.370 125 V CA -0.585 61.714 62.300 -0.001 0.000 1.170 125 V CB -1.450 30.334 31.823 -0.064 0.000 1.101 125 V HN 0.425 nan 8.190 nan 0.000 0.442 126 Y N -0.322 119.933 120.300 -0.077 0.000 4.490 126 Y HA -0.283 4.267 4.550 0.000 0.000 0.233 126 Y C 1.138 177.003 175.900 -0.057 0.000 1.101 126 Y CA 0.098 58.141 58.100 -0.094 0.000 2.010 126 Y CB -1.227 37.135 38.460 -0.163 0.000 1.622 126 Y HN 0.726 nan 8.280 nan 0.000 0.675 127 A N 0.961 123.857 122.820 0.126 0.000 2.332 127 A HA 0.427 4.747 4.320 -0.000 0.000 0.258 127 A C 0.323 177.986 177.584 0.131 0.000 1.087 127 A CA 0.175 52.301 52.037 0.148 0.000 0.802 127 A CB 0.292 19.327 19.000 0.060 0.000 1.042 127 A HN 0.443 nan 8.150 nan 0.000 0.489 128 N N 1.253 120.051 118.700 0.163 0.000 2.678 128 N HA 0.318 5.058 4.740 -0.000 0.000 0.231 128 N C -1.075 174.438 175.510 0.006 0.000 1.038 128 N CA -0.220 52.909 53.050 0.131 0.000 0.932 128 N CB 0.279 38.894 38.487 0.213 0.000 1.176 128 N HN 0.251 nan 8.380 nan 0.000 0.511 129 V N 5.333 125.219 119.914 -0.048 0.000 2.455 129 V HA 0.184 4.304 4.120 -0.000 0.000 0.273 129 V C 1.265 177.225 176.094 -0.223 0.000 1.045 129 V CA -0.815 61.413 62.300 -0.121 0.000 0.976 129 V CB -0.152 31.608 31.823 -0.104 0.000 0.993 129 V HN 0.516 nan 8.190 nan 0.000 0.475 130 I N 4.003 124.354 120.570 -0.366 0.000 2.938 130 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 130 I C -1.481 174.438 176.117 -0.330 0.000 1.182 130 I CA -1.365 59.560 61.300 -0.625 0.000 1.388 130 I CB 0.284 37.803 38.000 -0.802 0.000 1.390 130 I HN 0.338 nan 8.210 nan 0.000 0.600 131 P HA -0.143 nan 4.420 nan 0.000 0.215 131 P C -0.011 177.232 177.300 -0.096 0.000 1.157 131 P CA 1.310 64.344 63.100 -0.110 0.000 0.868 131 P CB 0.037 31.720 31.700 -0.028 0.000 0.788 132 K N 1.145 121.486 120.400 -0.099 0.000 2.447 132 K HA 0.015 4.335 4.320 -0.000 0.000 0.281 132 K C 0.171 176.719 176.600 -0.086 0.000 1.031 132 K CA 0.178 56.422 56.287 -0.072 0.000 1.019 132 K CB -0.092 32.376 32.500 -0.053 0.000 0.918 132 K HN 0.163 nan 8.250 nan 0.000 0.476 133 Q N 3.228 122.986 119.800 -0.069 0.000 2.389 133 Q HA 0.511 4.851 4.340 -0.000 0.000 0.277 133 Q C -1.510 174.451 176.000 -0.064 0.000 1.082 133 Q CA -1.244 54.516 55.803 -0.071 0.000 0.810 133 Q CB 1.497 30.194 28.738 -0.068 0.000 1.374 133 Q HN 0.279 nan 8.270 nan 0.000 0.422 134 L N 1.449 122.631 121.223 -0.069 0.000 2.362 134 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 134 L C -1.041 175.785 176.870 -0.072 0.000 1.002 134 L CA -0.806 53.988 54.840 -0.078 0.000 0.818 134 L CB 2.416 44.422 42.059 -0.089 0.000 1.298 134 L HN 0.659 nan 8.230 nan 0.000 0.420 135 V N 4.689 124.558 119.914 -0.074 0.000 2.378 135 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 135 V C -0.162 175.897 176.094 -0.059 0.000 1.016 135 V CA -0.619 61.653 62.300 -0.048 0.000 0.840 135 V CB 1.629 33.442 31.823 -0.017 0.000 0.994 135 V HN 0.463 nan 8.190 nan 0.000 0.431 136 L N 5.631 126.841 121.223 -0.021 0.000 2.309 136 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 136 L C 0.119 177.108 176.870 0.198 0.000 1.036 136 L CA -0.699 54.178 54.840 0.062 0.000 0.806 136 L CB 1.486 43.556 42.059 0.019 0.000 1.220 136 L HN 0.486 nan 8.230 nan 0.000 0.429 137 K N 2.744 123.412 120.400 0.447 0.000 2.245 137 K HA 0.411 4.730 4.320 -0.000 0.000 0.234 137 K C -1.788 174.833 176.600 0.036 0.000 1.021 137 K CA -1.944 54.427 56.287 0.140 0.000 0.898 137 K CB 1.193 33.710 32.500 0.027 0.000 1.163 137 K HN 0.087 nan 8.250 nan 0.000 0.459 138 P HA -0.168 nan 4.420 nan 0.000 0.216 138 P C 1.415 178.666 177.300 -0.082 0.000 1.150 138 P CA 0.781 63.863 63.100 -0.030 0.000 0.843 138 P CB 0.248 31.931 31.700 -0.029 0.000 0.787 139 V N -0.842 118.958 119.914 -0.189 0.000 2.867 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 139 V C 1.477 177.412 176.094 -0.265 0.000 1.099 139 V CA 1.944 64.093 62.300 -0.252 0.000 1.122 139 V CB -1.201 30.420 31.823 -0.337 0.000 0.708 139 V HN 0.255 nan 8.190 nan 0.000 0.490 140 H N -1.023 118.029 119.070 -0.030 0.000 2.539 140 H HA 0.323 4.879 4.556 -0.000 0.000 0.269 140 H C 0.001 175.292 175.328 -0.061 0.000 0.980 140 H CA -0.254 55.766 56.048 -0.046 0.000 1.152 140 H CB 0.376 30.113 29.762 -0.043 0.000 1.407 140 H HN 0.253 nan 8.280 nan 0.000 0.564 141 I N 1.261 121.847 120.570 0.027 0.000 2.406 141 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 141 I C -0.334 175.775 176.117 -0.014 0.000 0.999 141 I CA -0.859 60.442 61.300 0.002 0.000 1.124 141 I CB 1.640 39.648 38.000 0.014 0.000 1.289 141 I HN 0.085 nan 8.210 nan 0.000 0.441 142 D N 6.403 126.789 120.400 -0.023 0.000 2.518 142 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 142 D C 1.045 177.343 176.300 -0.003 0.000 1.138 142 D CA -0.286 53.704 54.000 -0.017 0.000 0.964 142 D CB 0.892 41.677 40.800 -0.025 0.000 1.011 142 D HN 0.245 nan 8.370 nan 0.000 0.517 143 V N 2.862 122.779 119.914 0.005 0.000 2.343 143 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 143 V C 2.111 178.218 176.094 0.020 0.000 1.051 143 V CA 1.469 63.780 62.300 0.018 0.000 1.036 143 V CB -0.372 31.466 31.823 0.024 0.000 0.654 143 V HN 0.390 nan 8.190 nan 0.000 0.451 144 E N 0.631 120.839 120.200 0.013 0.000 2.118 144 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 144 E C 1.694 178.302 176.600 0.015 0.000 0.992 144 E CA 1.233 57.642 56.400 0.014 0.000 0.804 144 E CB -0.303 29.402 29.700 0.008 0.000 0.741 144 E HN 0.559 nan 8.360 nan 0.000 0.458 145 N N -0.783 117.924 118.700 0.012 0.000 2.230 145 N HA 0.248 4.988 4.740 -0.000 0.000 0.202 145 N C -0.613 174.909 175.510 0.020 0.000 1.119 145 N CA 0.667 53.725 53.050 0.014 0.000 0.851 145 N CB 0.807 39.300 38.487 0.010 0.000 0.990 145 N HN 0.104 nan 8.380 nan 0.000 0.497 146 A N -0.403 122.430 122.820 0.022 0.000 2.640 146 A HA -0.186 4.134 4.320 -0.000 0.000 0.300 146 A C 0.584 178.188 177.584 0.034 0.000 1.499 146 A CA 1.582 53.636 52.037 0.028 0.000 0.759 146 A CB -2.040 16.978 19.000 0.030 0.000 1.048 146 A HN 0.323 nan 8.150 nan 0.000 0.450 147 T N -2.375 112.188 114.554 0.016 0.000 2.665 147 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 147 T C 0.052 174.705 174.700 -0.078 0.000 1.334 147 T CA 0.282 62.383 62.100 0.000 0.000 1.011 147 T CB 1.101 69.982 68.868 0.021 0.000 1.573 147 T HN 1.780 nan 8.240 nan 0.000 0.492 148 V N 1.092 120.867 119.914 -0.230 0.000 2.953 148 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 148 V C 0.698 176.673 176.094 -0.198 0.000 1.073 148 V CA -0.418 61.720 62.300 -0.270 0.000 1.064 148 V CB 0.284 31.795 31.823 -0.520 0.000 1.047 148 V HN 1.150 nan 8.190 nan 0.000 0.478 149 A N 1.782 124.537 122.820 -0.108 0.000 2.366 149 A HA 0.373 4.693 4.320 -0.000 0.000 0.249 149 A C 1.116 178.660 177.584 -0.066 0.000 1.084 149 A CA -0.257 51.745 52.037 -0.059 0.000 0.794 149 A CB 0.084 19.075 19.000 -0.015 0.000 1.034 149 A HN 0.970 nan 8.150 nan 0.000 0.491 150 E N 0.949 121.129 120.200 -0.034 0.000 2.204 150 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 150 E C 1.287 177.888 176.600 0.002 0.000 0.990 150 E CA 1.466 57.855 56.400 -0.017 0.000 0.821 150 E CB -0.213 29.486 29.700 -0.002 0.000 0.750 150 E HN 0.835 nan 8.360 nan 0.000 0.477 151 N N 0.523 119.235 118.700 0.020 0.000 2.512 151 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 151 N C 1.362 176.905 175.510 0.056 0.000 1.073 151 N CA 0.527 53.607 53.050 0.051 0.000 0.911 151 N CB -0.069 38.465 38.487 0.079 0.000 0.964 151 N HN 0.126 nan 8.380 nan 0.000 0.447 152 I N -0.878 119.705 120.570 0.021 0.000 4.154 152 I HA 0.212 4.382 4.170 -0.000 0.000 0.334 152 I C 1.379 177.476 176.117 -0.033 0.000 1.371 152 I CA -0.126 61.150 61.300 -0.040 0.000 1.110 152 I CB 0.187 38.128 38.000 -0.098 0.000 1.085 152 I HN -0.094 nan 8.210 nan 0.000 0.398 153 K N 0.880 121.273 120.400 -0.011 0.000 2.057 153 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 153 K C 1.667 178.339 176.600 0.118 0.000 1.049 153 K CA 1.955 58.280 56.287 0.063 0.000 0.931 153 K CB -0.085 32.461 32.500 0.077 0.000 0.714 153 K HN 0.546 nan 8.250 nan 0.000 0.440 154 E N 0.175 120.419 120.200 0.073 0.000 2.371 154 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 154 E C 1.617 178.247 176.600 0.050 0.000 1.012 154 E CA 0.649 57.093 56.400 0.074 0.000 0.860 154 E CB 0.143 29.875 29.700 0.054 0.000 0.811 154 E HN -0.024 nan 8.360 nan 0.000 0.502 155 S N 1.263 116.976 115.700 0.021 0.000 2.368 155 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 155 S C 1.960 176.559 174.600 -0.001 0.000 1.029 155 S CA 0.926 59.121 58.200 -0.008 0.000 0.988 155 S CB -0.196 62.972 63.200 -0.054 0.000 0.838 155 S HN 0.272 nan 8.310 nan 0.000 0.462 156 I N 1.559 122.146 120.570 0.028 0.000 2.226 156 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 156 I C 2.455 178.585 176.117 0.021 0.000 1.100 156 I CA 1.304 62.628 61.300 0.040 0.000 1.374 156 I CB -0.346 37.748 38.000 0.158 0.000 1.057 156 I HN 0.252 nan 8.210 nan 0.000 0.413 157 K N 1.779 122.250 120.400 0.117 0.000 2.044 157 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 157 K C 1.829 178.455 176.600 0.044 0.000 1.049 157 K CA 1.885 58.258 56.287 0.143 0.000 0.927 157 K CB -0.202 32.409 32.500 0.185 0.000 0.713 157 K HN 0.333 nan 8.250 nan 0.000 0.443 158 E N 0.054 120.273 120.200 0.032 0.000 2.077 158 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 158 E C 2.018 178.612 176.600 -0.010 0.000 0.989 158 E CA 1.192 57.602 56.400 0.016 0.000 0.800 158 E CB -0.208 29.500 29.700 0.015 0.000 0.746 158 E HN 0.249 nan 8.360 nan 0.000 0.452 159 L N 0.747 121.948 121.223 -0.037 0.000 2.012 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 159 L C 2.244 179.057 176.870 -0.094 0.000 1.073 159 L CA 1.446 56.246 54.840 -0.066 0.000 0.748 159 L CB -0.307 41.705 42.059 -0.079 0.000 0.891 159 L HN -0.042 nan 8.230 nan 0.000 0.431 160 V N -0.424 119.394 119.914 -0.161 0.000 2.427 160 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 160 V C 2.629 178.662 176.094 -0.102 0.000 1.051 160 V CA 1.624 63.785 62.300 -0.231 0.000 1.048 160 V CB -0.686 30.790 31.823 -0.577 0.000 0.666 160 V HN 0.450 nan 8.190 nan 0.000 0.456 161 E N 0.140 120.315 120.200 -0.042 0.000 2.031 161 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 161 E C 2.245 178.875 176.600 0.051 0.000 0.994 161 E CA 1.699 58.111 56.400 0.020 0.000 0.800 161 E CB -0.191 29.532 29.700 0.039 0.000 0.752 161 E HN 0.771 nan 8.360 nan 0.000 0.447 162 E N 0.469 120.704 120.200 0.059 0.000 2.110 162 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 162 E C 2.221 178.940 176.600 0.199 0.000 0.988 162 E CA 0.668 57.154 56.400 0.144 0.000 0.804 162 E CB -0.063 29.701 29.700 0.106 0.000 0.745 162 E HN 0.058 nan 8.360 nan 0.000 0.458 163 L N 0.665 121.922 121.223 0.056 0.000 2.017 163 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 163 L C 2.263 179.194 176.870 0.102 0.000 1.073 163 L CA 1.947 56.807 54.840 0.034 0.000 0.745 163 L CB -0.651 41.381 42.059 -0.045 0.000 0.894 163 L HN 0.023 nan 8.230 nan 0.000 0.432 164 S N -0.572 115.167 115.700 0.065 0.000 2.368 164 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 164 S C 1.949 176.601 174.600 0.088 0.000 1.030 164 S CA 1.790 60.027 58.200 0.063 0.000 0.999 164 S CB -0.466 62.758 63.200 0.041 0.000 0.844 164 S HN 0.587 nan 8.310 nan 0.000 0.459 165 M N 0.334 119.998 119.600 0.108 0.000 2.065 165 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 165 M C 1.588 177.914 176.300 0.044 0.000 1.069 165 M CA 1.828 57.165 55.300 0.061 0.000 1.110 165 M CB -0.318 32.312 32.600 0.050 0.000 1.328 165 M HN 0.272 nan 8.290 nan 0.000 0.405 166 F N 0.464 120.412 119.950 -0.004 0.000 2.202 166 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 166 F C 2.581 178.381 175.800 0.001 0.000 1.082 166 F CA 1.487 59.487 58.000 -0.001 0.000 1.313 166 F CB -0.899 38.104 39.000 0.005 0.000 1.024 166 F HN 0.279 nan 8.300 nan 0.000 0.495 167 A N -0.045 122.881 122.820 0.177 0.000 1.897 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 167 A C 2.330 179.945 177.584 0.051 0.000 1.181 167 A CA 1.165 53.263 52.037 0.100 0.000 0.620 167 A CB -0.337 18.709 19.000 0.077 0.000 0.821 167 A HN 0.089 nan 8.150 nan 0.000 0.443 168 K N 0.628 121.048 120.400 0.033 0.000 2.026 168 K HA 0.025 4.345 4.320 -0.000 0.000 0.208 168 K C 1.396 177.987 176.600 -0.014 0.000 1.048 168 K CA 1.117 57.408 56.287 0.006 0.000 0.929 168 K CB -1.249 31.250 32.500 -0.001 0.000 0.713 168 K HN 0.478 nan 8.250 nan 0.000 0.439 169 A N 0.000 122.798 122.820 -0.037 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 169 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486