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_D 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 0.000 176.298 176.300 -0.003 0.000 1.140 3 M CA 0.000 55.303 55.300 0.004 0.000 0.988 3 M CB 0.000 32.602 32.600 0.004 0.000 1.302 4 L N 4.194 125.409 121.223 -0.014 0.000 2.385 4 L HA 0.853 5.201 4.340 0.013 0.000 0.273 4 L C -1.892 174.964 176.870 -0.022 0.000 0.990 4 L CA -0.439 54.388 54.840 -0.023 0.000 0.821 4 L CB 2.249 44.286 42.059 -0.037 0.000 1.279 4 L HN 0.518 nan 8.230 nan 0.000 0.412 5 V N 6.292 126.192 119.914 -0.024 0.000 2.435 5 V HA 0.508 4.635 4.120 0.013 0.000 0.290 5 V C -0.027 176.049 176.094 -0.030 0.000 1.030 5 V CA -0.344 61.942 62.300 -0.022 0.000 0.881 5 V CB 1.630 33.445 31.823 -0.012 0.000 0.983 5 V HN 0.622 nan 8.190 nan 0.000 0.445 6 I N 4.198 124.753 120.570 -0.025 0.000 2.382 6 I HA 0.322 4.500 4.170 0.013 0.000 0.285 6 I C -0.202 175.900 176.117 -0.025 0.000 1.007 6 I CA -0.540 60.741 61.300 -0.032 0.000 1.142 6 I CB 1.665 39.654 38.000 -0.018 0.000 1.289 6 I HN 0.613 nan 8.210 nan 0.000 0.453 7 N N 4.634 123.321 118.700 -0.021 0.000 2.411 7 N HA 0.180 4.928 4.740 0.013 0.000 0.259 7 N C 0.985 176.485 175.510 -0.017 0.000 1.103 7 N CA -0.022 53.019 53.050 -0.016 0.000 0.954 7 N CB 1.596 40.082 38.487 -0.001 0.000 1.085 7 N HN 0.704 nan 8.380 nan 0.000 0.485 8 G N 1.917 110.693 108.800 -0.040 0.000 2.712 8 G HA2 -0.082 3.885 3.960 0.013 0.000 0.212 8 G HA3 -0.082 3.885 3.960 0.013 0.000 0.212 8 G C 0.526 175.387 174.900 -0.063 0.000 1.142 8 G CA 0.192 45.261 45.100 -0.052 0.000 0.789 8 G HN 0.580 nan 8.290 nan 0.000 0.535 9 T N 1.855 116.370 114.554 -0.065 0.000 2.832 9 T HA 0.409 4.767 4.350 0.013 0.000 0.296 9 T C -1.363 173.351 174.700 0.025 0.000 0.968 9 T CA -1.567 60.508 62.100 -0.043 0.000 1.107 9 T CB 1.872 70.710 68.868 -0.050 0.000 0.916 9 T HN -0.028 nan 8.240 nan 0.000 0.517 10 P HA 0.142 nan 4.420 nan 0.000 0.255 10 P C -0.075 177.246 177.300 0.036 0.000 1.248 10 P CA -0.057 63.089 63.100 0.075 0.000 0.807 10 P CB 0.302 32.067 31.700 0.109 0.000 1.150 11 R N 1.127 121.618 120.500 -0.015 0.000 2.216 11 R HA 0.228 4.575 4.340 0.013 0.000 0.332 11 R C 1.209 177.402 176.300 -0.179 0.000 1.056 11 R CA -0.281 55.705 56.100 -0.190 0.000 0.901 11 R CB 0.819 30.890 30.300 -0.381 0.000 1.039 11 R HN 0.076 nan 8.270 nan 0.000 0.456 12 K N 1.704 122.069 120.400 -0.058 0.000 2.209 12 K HA -0.137 4.191 4.320 0.013 0.000 0.204 12 K C 1.147 177.792 176.600 0.075 0.000 1.048 12 K CA 1.141 57.461 56.287 0.055 0.000 0.940 12 K CB 0.062 32.642 32.500 0.134 0.000 0.729 12 K HN 0.675 nan 8.250 nan 0.000 0.451 13 H N -1.067 118.029 119.070 0.043 0.000 2.520 13 H HA 0.236 4.800 4.556 0.013 0.000 0.284 13 H C 0.521 175.875 175.328 0.043 0.000 1.037 13 H CA -0.281 55.790 56.048 0.038 0.000 1.168 13 H CB -0.384 29.396 29.762 0.030 0.000 1.497 13 H HN -0.027 nan 8.280 nan 0.000 0.547 14 G N 1.144 109.848 108.800 -0.161 0.000 2.503 14 G HA2 0.132 4.099 3.960 0.013 0.000 0.257 14 G HA3 0.132 4.099 3.960 0.013 0.000 0.257 14 G C 0.736 175.631 174.900 -0.008 0.000 1.214 14 G CA -0.704 44.343 45.100 -0.088 0.000 0.839 14 G HN 0.276 nan 8.290 nan 0.000 0.559 15 R N 0.286 120.791 120.500 0.008 0.000 2.092 15 R HA -0.072 4.276 4.340 0.013 0.000 0.231 15 R C 2.731 179.035 176.300 0.008 0.000 1.119 15 R CA 1.651 57.761 56.100 0.017 0.000 0.970 15 R CB -0.425 29.887 30.300 0.021 0.000 0.864 15 R HN 0.563 nan 8.270 nan 0.000 0.440 16 T N 0.935 115.483 114.554 -0.010 0.000 2.759 16 T HA -0.190 4.168 4.350 0.013 0.000 0.269 16 T C 1.739 176.439 174.700 -0.001 0.000 1.042 16 T CA 1.309 63.398 62.100 -0.019 0.000 1.140 16 T CB -0.197 68.636 68.868 -0.058 0.000 0.864 16 T HN 0.309 nan 8.240 nan 0.000 0.455 17 R N 0.638 121.140 120.500 0.003 0.000 2.120 17 R HA -0.022 4.326 4.340 0.013 0.000 0.234 17 R C 2.254 178.577 176.300 0.037 0.000 1.123 17 R CA 1.172 57.283 56.100 0.018 0.000 0.975 17 R CB -0.367 29.944 30.300 0.018 0.000 0.866 17 R HN 0.415 nan 8.270 nan 0.000 0.446 18 I N 0.436 121.030 120.570 0.039 0.000 2.233 18 I HA -0.165 4.012 4.170 0.013 0.000 0.243 18 I C 2.578 178.743 176.117 0.080 0.000 1.093 18 I CA 1.052 62.385 61.300 0.055 0.000 1.380 18 I CB -0.409 37.616 38.000 0.042 0.000 1.067 18 I HN 0.244 nan 8.210 nan 0.000 0.413 19 A N 0.956 123.813 122.820 0.061 0.000 1.908 19 A HA -0.195 4.133 4.320 0.013 0.000 0.218 19 A C 2.538 180.198 177.584 0.127 0.000 1.181 19 A CA 2.003 54.091 52.037 0.086 0.000 0.627 19 A CB -0.838 18.186 19.000 0.041 0.000 0.818 19 A HN 0.435 nan 8.150 nan 0.000 0.445 20 A N -0.832 122.033 122.820 0.074 0.000 1.902 20 A HA -0.100 4.227 4.320 0.013 0.000 0.217 20 A C 2.494 180.121 177.584 0.071 0.000 1.181 20 A CA 2.189 54.261 52.037 0.058 0.000 0.623 20 A CB -0.995 18.020 19.000 0.026 0.000 0.818 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 S N -1.798 113.950 115.700 0.080 0.000 2.368 21 S HA -0.224 4.254 4.470 0.013 0.000 0.225 21 S C 1.907 176.563 174.600 0.093 0.000 1.030 21 S CA 1.756 60.000 58.200 0.074 0.000 0.999 21 S CB -0.579 62.666 63.200 0.075 0.000 0.844 21 S HN 0.680 nan 8.310 nan 0.000 0.459 22 Y N 1.873 122.185 120.300 0.019 0.000 2.114 22 Y HA -0.074 4.483 4.550 0.012 0.000 0.284 22 Y C 1.931 177.855 175.900 0.040 0.000 1.143 22 Y CA 1.910 60.021 58.100 0.018 0.000 1.135 22 Y CB -0.549 37.926 38.460 0.024 0.000 0.980 22 Y HN 0.300 nan 8.280 nan 0.000 0.499 23 I N 0.368 120.966 120.570 0.046 0.000 2.163 23 I HA -0.354 3.824 4.170 0.013 0.000 0.243 23 I C 2.706 178.831 176.117 0.012 0.000 1.085 23 I CA 1.342 62.671 61.300 0.048 0.000 1.347 23 I CB -0.885 37.177 38.000 0.104 0.000 1.044 23 I HN 0.379 nan 8.210 nan 0.000 0.408 24 A N 0.736 123.551 122.820 -0.008 0.000 1.902 24 A HA -0.163 4.165 4.320 0.013 0.000 0.217 24 A C 2.532 180.073 177.584 -0.072 0.000 1.181 24 A CA 1.977 54.005 52.037 -0.016 0.000 0.623 24 A CB -0.787 18.214 19.000 0.001 0.000 0.818 24 A HN 0.450 nan 8.150 nan 0.000 0.443 25 A N -0.770 121.977 122.820 -0.121 0.000 1.872 25 A HA 0.056 4.383 4.320 0.013 0.000 0.214 25 A C 2.132 179.500 177.584 -0.360 0.000 1.187 25 A CA 1.636 53.581 52.037 -0.154 0.000 0.614 25 A CB -0.608 18.329 19.000 -0.107 0.000 0.826 25 A HN 0.618 nan 8.150 nan 0.000 0.442 26 L N -1.749 119.145 121.223 -0.548 0.000 2.056 26 L HA -0.027 4.321 4.340 0.013 0.000 0.207 26 L C 1.657 177.873 176.870 -1.090 0.000 1.078 26 L CA 1.748 56.088 54.840 -0.834 0.000 0.749 26 L CB -0.537 40.857 42.059 -1.108 0.000 0.901 26 L HN 0.479 nan 8.230 nan 0.000 0.433 27 Y N -1.171 118.799 120.300 -0.550 0.000 2.485 27 Y HA 0.215 4.773 4.550 0.013 0.000 0.260 27 Y C 0.086 175.819 175.900 -0.279 0.000 1.173 27 Y CA -0.368 57.495 58.100 -0.396 0.000 1.252 27 Y CB -0.654 37.685 38.460 -0.201 0.000 1.123 27 Y HN 0.316 nan 8.280 nan 0.000 0.524 28 H N -0.263 118.814 119.070 0.012 0.000 2.680 28 H HA -0.157 4.406 4.556 0.012 0.000 0.328 28 H C 0.382 175.722 175.328 0.022 0.000 1.139 28 H CA 0.504 56.553 56.048 0.001 0.000 1.124 28 H CB -1.644 28.112 29.762 -0.010 0.000 1.584 28 H HN 0.370 nan 8.280 nan 0.000 0.410 29 T N -3.178 111.425 114.554 0.082 0.000 2.938 29 T HA 0.405 4.763 4.350 0.013 0.000 0.285 29 T C 0.217 174.935 174.700 0.030 0.000 1.028 29 T CA -1.001 61.130 62.100 0.052 0.000 1.005 29 T CB 2.722 71.608 68.868 0.029 0.000 1.157 29 T HN 0.240 nan 8.240 nan 0.000 0.550 30 D N -0.213 120.194 120.400 0.011 0.000 2.357 30 D HA 0.415 5.063 4.640 0.013 0.000 0.242 30 D C -0.973 175.316 176.300 -0.017 0.000 1.153 30 D CA -0.440 53.556 54.000 -0.007 0.000 0.918 30 D CB 0.821 41.607 40.800 -0.022 0.000 1.181 30 D HN 0.525 nan 8.370 nan 0.000 0.435 31 L N 3.461 124.668 121.223 -0.026 0.000 2.438 31 L HA 0.502 4.849 4.340 0.013 0.000 0.270 31 L C -1.417 175.414 176.870 -0.064 0.000 0.972 31 L CA -0.427 54.394 54.840 -0.032 0.000 0.831 31 L CB 1.448 43.502 42.059 -0.008 0.000 1.273 31 L HN 0.409 nan 8.230 nan 0.000 0.405 32 I N 4.307 124.819 120.570 -0.097 0.000 2.354 32 I HA 0.305 4.483 4.170 0.013 0.000 0.286 32 I C -0.912 175.153 176.117 -0.087 0.000 1.007 32 I CA -0.461 60.737 61.300 -0.170 0.000 1.167 32 I CB 1.557 39.372 38.000 -0.308 0.000 1.320 32 I HN 0.563 nan 8.210 nan 0.000 0.458 33 D N 7.194 127.582 120.400 -0.021 0.000 2.443 33 D HA 0.236 4.884 4.640 0.013 0.000 0.221 33 D C 0.914 177.275 176.300 0.102 0.000 1.097 33 D CA -0.289 53.733 54.000 0.036 0.000 0.865 33 D CB 1.225 42.055 40.800 0.050 0.000 1.034 33 D HN 0.435 nan 8.370 nan 0.000 0.511 34 L N 2.524 123.802 121.223 0.092 0.000 2.265 34 L HA -0.166 4.182 4.340 0.013 0.000 0.215 34 L C 2.265 179.217 176.870 0.137 0.000 1.117 34 L CA 1.124 56.056 54.840 0.154 0.000 0.782 34 L CB -0.417 41.711 42.059 0.114 0.000 0.914 34 L HN 0.416 nan 8.230 nan 0.000 0.441 35 S N -0.983 114.773 115.700 0.094 0.000 2.423 35 S HA -0.126 4.352 4.470 0.013 0.000 0.231 35 S C 1.584 176.236 174.600 0.087 0.000 1.014 35 S CA 0.807 59.053 58.200 0.077 0.000 0.965 35 S CB -0.037 63.194 63.200 0.051 0.000 0.785 35 S HN 0.438 nan 8.310 nan 0.000 0.495 36 E N -0.411 119.857 120.200 0.112 0.000 2.473 36 E HA 0.279 4.637 4.350 0.013 0.000 0.204 36 E C -0.619 176.070 176.600 0.148 0.000 0.994 36 E CA -0.089 56.377 56.400 0.110 0.000 0.945 36 E CB 0.189 29.952 29.700 0.106 0.000 0.990 36 E HN 0.631 nan 8.360 nan 0.000 0.493 37 F N 2.178 122.137 119.950 0.015 0.000 2.334 37 F HA 0.217 4.748 4.527 0.008 0.000 0.343 37 F C -0.346 175.461 175.800 0.011 0.000 1.136 37 F CA -0.701 57.304 58.000 0.008 0.000 1.237 37 F CB 0.424 39.427 39.000 0.005 0.000 1.525 37 F HN -0.381 nan 8.300 nan 0.000 0.528 38 V N 6.126 125.967 119.914 -0.121 0.000 2.427 38 V HA 0.159 4.287 4.120 0.013 0.000 0.268 38 V C 0.354 176.346 176.094 -0.171 0.000 1.046 38 V CA -0.240 62.015 62.300 -0.075 0.000 0.970 38 V CB 0.678 32.476 31.823 -0.042 0.000 1.001 38 V HN 0.443 nan 8.190 nan 0.000 0.476 39 L N 7.692 128.878 121.223 -0.062 0.000 2.344 39 L HA 0.564 4.911 4.340 0.013 0.000 0.272 39 L C -1.684 175.213 176.870 0.044 0.000 1.035 39 L CA -1.737 53.060 54.840 -0.072 0.000 0.807 39 L CB 1.601 43.654 42.059 -0.009 0.000 1.237 39 L HN 0.463 nan 8.230 nan 0.000 0.442 40 P HA 0.081 nan 4.420 nan 0.000 0.272 40 P C -0.701 176.772 177.300 0.288 0.000 1.240 40 P CA -0.390 62.793 63.100 0.139 0.000 0.791 40 P CB 0.750 32.523 31.700 0.122 0.000 0.978 41 V N 2.516 122.556 119.914 0.210 0.000 2.529 41 V HA -0.051 4.077 4.120 0.013 0.000 0.292 41 V C 0.880 177.107 176.094 0.221 0.000 1.028 41 V CA -0.105 62.322 62.300 0.212 0.000 1.074 41 V CB -0.899 30.995 31.823 0.118 0.000 0.958 41 V HN 0.450 nan 8.190 nan 0.000 0.481 42 F N 6.482 126.417 119.950 -0.025 0.000 2.623 42 F HA 0.050 4.595 4.527 0.029 0.000 0.383 42 F C 1.152 176.866 175.800 -0.144 0.000 1.077 42 F CA 0.412 58.199 58.000 -0.356 0.000 1.268 42 F CB 0.464 39.006 39.000 -0.763 0.000 1.053 42 F HN 0.743 nan 8.300 nan 0.000 0.571 43 N N 2.772 120.955 118.700 -0.862 0.000 2.118 43 N HA 0.184 4.932 4.740 0.013 0.000 0.226 43 N C 0.923 175.965 175.510 -0.779 0.000 1.305 43 N CA 0.297 52.981 53.050 -0.610 0.000 0.890 43 N CB 0.425 38.757 38.487 -0.257 0.000 1.118 43 N HN 0.941 nan 8.380 nan 0.000 0.511 44 G N 0.065 107.989 108.800 -1.460 0.000 2.184 44 G HA2 -0.292 3.676 3.960 0.013 0.000 0.264 44 G HA3 -0.292 3.676 3.960 0.013 0.000 0.264 44 G C -0.443 174.275 174.900 -0.304 0.000 0.975 44 G CA 0.383 45.011 45.100 -0.786 0.000 0.642 44 G HN 0.416 nan 8.290 nan 0.000 0.536 45 E N 0.103 120.144 120.200 -0.264 0.000 2.354 45 E HA 0.511 4.868 4.350 0.013 0.000 0.269 45 E C 1.521 178.100 176.600 -0.034 0.000 1.036 45 E CA 0.234 56.569 56.400 -0.108 0.000 0.876 45 E CB 1.101 30.750 29.700 -0.085 0.000 1.009 45 E HN 0.435 nan 8.360 nan 0.000 0.416 46 A N 4.017 126.834 122.820 -0.005 0.000 1.933 46 A HA -0.223 4.104 4.320 0.013 0.000 0.218 46 A C 1.748 179.355 177.584 0.038 0.000 1.175 46 A CA 1.441 53.495 52.037 0.028 0.000 0.628 46 A CB -0.365 18.648 19.000 0.022 0.000 0.814 46 A HN 0.663 nan 8.150 nan 0.000 0.444 47 E N 0.392 120.605 120.200 0.022 0.000 2.209 47 E HA -0.274 4.083 4.350 0.013 0.000 0.196 47 E C 1.703 178.328 176.600 0.042 0.000 0.993 47 E CA 1.343 57.758 56.400 0.024 0.000 0.819 47 E CB -0.682 29.025 29.700 0.011 0.000 0.745 47 E HN 0.802 nan 8.360 nan 0.000 0.477 48 Q N 0.673 120.514 119.800 0.068 0.000 2.170 48 Q HA -0.042 4.305 4.340 0.013 0.000 0.203 48 Q C 2.082 178.158 176.000 0.126 0.000 0.976 48 Q CA 1.339 57.216 55.803 0.124 0.000 0.858 48 Q CB -0.017 28.870 28.738 0.249 0.000 0.907 48 Q HN 0.229 nan 8.270 nan 0.000 0.433 49 S N 0.783 116.561 115.700 0.131 0.000 2.474 49 S HA -0.074 4.403 4.470 0.013 0.000 0.235 49 S C 1.323 175.958 174.600 0.059 0.000 0.997 49 S CA 0.690 58.960 58.200 0.116 0.000 0.949 49 S CB 0.049 63.320 63.200 0.117 0.000 0.766 49 S HN 0.315 nan 8.310 nan 0.000 0.517 50 E N 0.575 120.800 120.200 0.041 0.000 2.435 50 E HA 0.133 4.491 4.350 0.013 0.000 0.195 50 E C 0.021 176.623 176.600 0.004 0.000 1.029 50 E CA -0.034 56.379 56.400 0.021 0.000 0.865 50 E CB -0.222 29.488 29.700 0.017 0.000 0.833 50 E HN 0.294 nan 8.360 nan 0.000 0.510 51 L N 2.177 123.396 121.223 -0.005 0.000 2.525 51 L HA -0.100 4.247 4.340 0.013 0.000 0.278 51 L C 1.639 178.483 176.870 -0.044 0.000 1.218 51 L CA 0.278 55.096 54.840 -0.037 0.000 0.878 51 L CB 0.055 42.073 42.059 -0.068 0.000 1.127 51 L HN 0.070 nan 8.230 nan 0.000 0.492 52 L N 3.823 125.019 121.223 -0.045 0.000 1.997 52 L HA -0.262 4.086 4.340 0.013 0.000 0.216 52 L C 2.178 179.029 176.870 -0.032 0.000 1.074 52 L CA 2.035 56.855 54.840 -0.033 0.000 0.763 52 L CB -0.417 41.619 42.059 -0.039 0.000 0.890 52 L HN 0.776 nan 8.230 nan 0.000 0.434 53 K N -1.205 119.136 120.400 -0.098 0.000 2.147 53 K HA -0.123 4.205 4.320 0.013 0.000 0.205 53 K C 1.957 178.564 176.600 0.012 0.000 1.049 53 K CA 1.173 57.391 56.287 -0.115 0.000 0.936 53 K CB -0.008 32.214 32.500 -0.463 0.000 0.722 53 K HN 0.265 nan 8.250 nan 0.000 0.446 54 V N 1.606 121.457 119.914 -0.104 0.000 2.358 54 V HA -0.248 3.879 4.120 0.013 0.000 0.246 54 V C 2.160 178.253 176.094 -0.002 0.000 1.047 54 V CA 1.633 63.858 62.300 -0.124 0.000 1.035 54 V CB -0.436 31.272 31.823 -0.192 0.000 0.658 54 V HN 0.353 nan 8.190 nan 0.000 0.452 55 Q N -0.229 119.576 119.800 0.010 0.000 2.084 55 Q HA -0.254 4.094 4.340 0.013 0.000 0.202 55 Q C 2.332 178.353 176.000 0.035 0.000 0.978 55 Q CA 1.762 57.580 55.803 0.024 0.000 0.844 55 Q CB -0.196 28.552 28.738 0.017 0.000 0.898 55 Q HN 0.726 nan 8.270 nan 0.000 0.426 56 E N 0.785 121.026 120.200 0.069 0.000 2.077 56 E HA -0.216 4.141 4.350 0.013 0.000 0.193 56 E C 2.010 178.642 176.600 0.053 0.000 0.989 56 E CA 0.699 57.152 56.400 0.089 0.000 0.800 56 E CB 0.022 29.831 29.700 0.182 0.000 0.746 56 E HN 0.201 nan 8.360 nan 0.000 0.452 57 L N 1.536 122.818 121.223 0.099 0.000 1.994 57 L HA -0.196 4.151 4.340 0.013 0.000 0.208 57 L C 2.073 178.920 176.870 -0.038 0.000 1.071 57 L CA 1.978 56.812 54.840 -0.009 0.000 0.745 57 L CB -0.338 41.770 42.059 0.082 0.000 0.892 57 L HN -0.028 nan 8.230 nan 0.000 0.431 58 K N -0.950 119.446 120.400 -0.005 0.000 2.032 58 K HA -0.227 4.100 4.320 0.013 0.000 0.209 58 K C 2.201 178.764 176.600 -0.062 0.000 1.048 58 K CA 1.612 57.881 56.287 -0.031 0.000 0.927 58 K CB -0.386 32.117 32.500 0.006 0.000 0.712 58 K HN 0.440 nan 8.250 nan 0.000 0.441 59 Q N 1.314 121.092 119.800 -0.037 0.000 2.084 59 Q HA -0.153 4.195 4.340 0.013 0.000 0.202 59 Q C 1.924 177.888 176.000 -0.060 0.000 0.978 59 Q CA 1.592 57.372 55.803 -0.039 0.000 0.844 59 Q CB 0.101 28.829 28.738 -0.017 0.000 0.898 59 Q HN 0.280 nan 8.270 nan 0.000 0.426 60 R N -0.731 119.726 120.500 -0.072 0.000 2.193 60 R HA 0.000 4.348 4.340 0.013 0.000 0.213 60 R C 2.317 178.548 176.300 -0.115 0.000 1.055 60 R CA 0.673 56.721 56.100 -0.087 0.000 0.995 60 R CB 0.165 30.403 30.300 -0.104 0.000 0.893 60 R HN 0.080 nan 8.270 nan 0.000 0.459 61 V N -0.133 119.689 119.914 -0.153 0.000 2.346 61 V HA -0.195 3.932 4.120 0.013 0.000 0.244 61 V C 2.394 178.342 176.094 -0.245 0.000 1.037 61 V CA 2.194 64.352 62.300 -0.237 0.000 1.029 61 V CB -0.277 31.323 31.823 -0.371 0.000 0.663 61 V HN 0.372 nan 8.190 nan 0.000 0.454 62 T N -0.752 113.681 114.554 -0.202 0.000 2.915 62 T HA -0.227 4.130 4.350 0.013 0.000 0.269 62 T C 1.956 176.600 174.700 -0.093 0.000 1.071 62 T CA 1.756 63.765 62.100 -0.152 0.000 1.132 62 T CB -0.222 68.580 68.868 -0.110 0.000 0.878 62 T HN 0.434 nan 8.240 nan 0.000 0.479 63 K N 0.578 120.931 120.400 -0.080 0.000 2.155 63 K HA 0.170 4.497 4.320 0.013 0.000 0.203 63 K C 0.937 177.510 176.600 -0.044 0.000 1.052 63 K CA 0.624 56.880 56.287 -0.051 0.000 0.948 63 K CB -0.410 32.064 32.500 -0.043 0.000 0.728 63 K HN 0.425 nan 8.250 nan 0.000 0.448 64 A N 2.818 125.603 122.820 -0.059 0.000 2.511 64 A HA -0.021 4.306 4.320 0.013 0.000 0.242 64 A C 0.459 178.029 177.584 -0.023 0.000 1.069 64 A CA 0.203 52.215 52.037 -0.041 0.000 0.763 64 A CB 0.197 19.166 19.000 -0.051 0.000 1.001 64 A HN 0.542 nan 8.150 nan 0.000 0.498 65 D N 0.840 121.238 120.400 -0.004 0.000 2.348 65 D HA 0.350 4.997 4.640 0.013 0.000 0.211 65 D C 0.309 176.624 176.300 0.025 0.000 0.998 65 D CA 0.977 54.985 54.000 0.013 0.000 0.873 65 D CB 0.023 40.832 40.800 0.016 0.000 0.925 65 D HN 0.832 nan 8.370 nan 0.000 0.524 66 A N -0.303 122.527 122.820 0.016 0.000 2.594 66 A HA 0.609 4.936 4.320 0.013 0.000 0.296 66 A C -1.685 175.905 177.584 0.010 0.000 1.056 66 A CA -0.836 51.215 52.037 0.022 0.000 0.693 66 A CB 0.919 19.930 19.000 0.019 0.000 1.278 66 A HN 0.105 nan 8.150 nan 0.000 0.408 67 I N 1.529 122.111 120.570 0.020 0.000 2.499 67 I HA 0.389 4.567 4.170 0.013 0.000 0.288 67 I C -0.798 175.316 176.117 -0.004 0.000 1.048 67 I CA -1.025 60.286 61.300 0.020 0.000 1.062 67 I CB 2.207 40.253 38.000 0.076 0.000 1.238 67 I HN 0.341 nan 8.210 nan 0.000 0.426 68 V N 6.848 126.748 119.914 -0.023 0.000 2.334 68 V HA 0.206 4.333 4.120 0.013 0.000 0.267 68 V C -0.132 175.945 176.094 -0.027 0.000 1.040 68 V CA -0.446 61.829 62.300 -0.041 0.000 0.866 68 V CB 1.183 32.971 31.823 -0.060 0.000 1.019 68 V HN 0.385 nan 8.190 nan 0.000 0.468 69 L N 7.493 128.698 121.223 -0.030 0.000 2.259 69 L HA 0.543 4.890 4.340 0.013 0.000 0.288 69 L C -0.495 176.347 176.870 -0.047 0.000 1.051 69 L CA 0.246 55.068 54.840 -0.029 0.000 0.824 69 L CB 0.708 42.747 42.059 -0.033 0.000 1.206 69 L HN 0.445 nan 8.230 nan 0.000 0.429 70 L N 4.036 125.233 121.223 -0.043 0.000 2.334 70 L HA 0.767 5.114 4.340 0.013 0.000 0.275 70 L C 0.179 177.006 176.870 -0.072 0.000 1.036 70 L CA 0.040 54.848 54.840 -0.053 0.000 0.807 70 L CB 1.792 43.829 42.059 -0.038 0.000 1.231 70 L HN 0.623 nan 8.230 nan 0.000 0.438 71 S N 2.045 117.687 115.700 -0.097 0.000 2.535 71 S HA 0.707 5.185 4.470 0.013 0.000 0.272 71 S C -2.954 171.531 174.600 -0.192 0.000 1.149 71 S CA -1.075 57.037 58.200 -0.147 0.000 0.888 71 S CB 2.017 65.130 63.200 -0.145 0.000 1.110 71 S HN 0.310 nan 8.310 nan 0.000 0.463 72 P HA 0.250 nan 4.420 nan 0.000 0.276 72 P C -1.095 175.964 177.300 -0.401 0.000 1.252 72 P CA -0.273 62.609 63.100 -0.363 0.000 0.802 72 P CB 0.398 31.752 31.700 -0.578 0.000 1.035 73 E N 1.403 121.468 120.200 -0.226 0.000 2.044 73 E HA 0.173 4.531 4.350 0.013 0.000 0.282 73 E C -1.106 175.491 176.600 -0.006 0.000 1.031 73 E CA -0.408 55.917 56.400 -0.124 0.000 0.824 73 E CB -0.071 29.606 29.700 -0.038 0.000 1.076 73 E HN 0.400 nan 8.360 nan 0.000 0.395 74 Y N 3.921 124.162 120.300 -0.099 0.000 2.342 74 Y HA 0.166 4.723 4.550 0.011 0.000 0.338 74 Y C -0.045 175.762 175.900 -0.154 0.000 0.965 74 Y CA -1.435 56.531 58.100 -0.223 0.000 1.159 74 Y CB 0.873 39.205 38.460 -0.213 0.000 1.157 74 Y HN 0.645 nan 8.280 nan 0.000 0.486 75 H N 1.278 120.441 119.070 0.156 0.000 2.677 75 H HA -0.185 4.378 4.556 0.012 0.000 0.321 75 H C 0.591 175.955 175.328 0.059 0.000 1.171 75 H CA 0.506 56.602 56.048 0.080 0.000 1.139 75 H CB -1.785 28.014 29.762 0.062 0.000 1.515 75 H HN 0.844 nan 8.280 nan 0.000 0.423 76 S N -2.348 113.428 115.700 0.128 0.000 3.641 76 S HA -0.121 4.357 4.470 0.013 0.000 0.346 76 S C 1.062 175.694 174.600 0.054 0.000 1.074 76 S CA 1.180 59.424 58.200 0.073 0.000 1.026 76 S CB -0.984 62.255 63.200 0.065 0.000 0.908 76 S HN 1.293 nan 8.310 nan 0.000 0.479 77 G N -0.010 108.821 108.800 0.052 0.000 2.649 77 G HA2 0.650 4.618 3.960 0.013 0.000 0.290 77 G HA3 0.650 4.618 3.960 0.013 0.000 0.290 77 G C -0.443 174.447 174.900 -0.017 0.000 1.426 77 G CA -0.512 44.602 45.100 0.022 0.000 0.794 77 G HN 0.535 nan 8.290 nan 0.000 0.483 78 M N 0.544 120.119 119.600 -0.042 0.000 2.207 78 M HA 0.529 5.017 4.480 0.013 0.000 0.311 78 M C 0.808 177.064 176.300 -0.073 0.000 1.127 78 M CA -0.237 55.009 55.300 -0.091 0.000 1.181 78 M CB 0.729 33.282 32.600 -0.079 0.000 1.409 78 M HN 0.743 nan 8.290 nan 0.000 0.461 79 S N 1.543 117.147 115.700 -0.161 0.000 2.568 79 S HA 0.217 4.694 4.470 0.013 0.000 0.282 79 S C 1.117 175.757 174.600 0.066 0.000 1.338 79 S CA -0.351 57.820 58.200 -0.049 0.000 1.045 79 S CB 0.666 63.773 63.200 -0.155 0.000 0.873 79 S HN 0.934 nan 8.310 nan 0.000 0.516 80 G N 1.587 110.477 108.800 0.151 0.000 2.432 80 G HA2 0.017 3.984 3.960 0.013 0.000 0.219 80 G HA3 0.017 3.984 3.960 0.013 0.000 0.219 80 G C 1.511 176.474 174.900 0.106 0.000 1.135 80 G CA 0.611 45.780 45.100 0.115 0.000 0.767 80 G HN 1.111 nan 8.290 nan 0.000 0.550 81 A N 0.498 123.391 122.820 0.122 0.000 1.902 81 A HA 0.034 4.361 4.320 0.013 0.000 0.217 81 A C 2.330 179.980 177.584 0.109 0.000 1.181 81 A CA 1.709 53.819 52.037 0.122 0.000 0.623 81 A CB -0.414 18.660 19.000 0.124 0.000 0.818 81 A HN 0.456 nan 8.150 nan 0.000 0.443 82 L N -0.490 120.772 121.223 0.065 0.000 2.072 82 L HA -0.037 4.311 4.340 0.013 0.000 0.205 82 L C 2.212 179.107 176.870 0.042 0.000 1.079 82 L CA 2.622 57.489 54.840 0.045 0.000 0.752 82 L CB -0.577 41.477 42.059 -0.009 0.000 0.906 82 L HN 0.296 nan 8.230 nan 0.000 0.436 83 K N 0.216 120.630 120.400 0.023 0.000 2.057 83 K HA -0.227 4.101 4.320 0.013 0.000 0.207 83 K C 2.058 178.662 176.600 0.007 0.000 1.049 83 K CA 1.827 58.112 56.287 -0.003 0.000 0.931 83 K CB -0.667 31.828 32.500 -0.007 0.000 0.714 83 K HN 0.471 nan 8.250 nan 0.000 0.440 84 N N 0.013 118.749 118.700 0.059 0.000 2.104 84 N HA -0.128 4.619 4.740 0.013 0.000 0.190 84 N C 1.472 177.101 175.510 0.198 0.000 1.024 84 N CA 1.804 54.909 53.050 0.092 0.000 0.853 84 N CB -0.424 38.162 38.487 0.166 0.000 1.008 84 N HN 0.271 nan 8.380 nan 0.000 0.424 85 A N 0.446 123.422 122.820 0.260 0.000 1.902 85 A HA -0.059 4.269 4.320 0.013 0.000 0.217 85 A C 2.292 180.055 177.584 0.298 0.000 1.181 85 A CA 1.108 53.363 52.037 0.363 0.000 0.623 85 A CB -0.809 18.336 19.000 0.242 0.000 0.818 85 A HN 0.390 nan 8.150 nan 0.000 0.443 86 L N -0.557 120.746 121.223 0.132 0.000 2.201 86 L HA -0.140 4.208 4.340 0.013 0.000 0.212 86 L C 1.586 178.435 176.870 -0.036 0.000 1.105 86 L CA 0.944 55.823 54.840 0.066 0.000 0.775 86 L CB -0.554 41.480 42.059 -0.041 0.000 0.913 86 L HN 0.268 nan 8.230 nan 0.000 0.440 87 D N -0.098 120.193 120.400 -0.182 0.000 2.264 87 D HA -0.144 4.504 4.640 0.013 0.000 0.208 87 D C 1.914 177.762 176.300 -0.754 0.000 0.966 87 D CA 1.231 54.893 54.000 -0.565 0.000 0.864 87 D CB -0.062 40.253 40.800 -0.808 0.000 0.933 87 D HN 0.271 nan 8.370 nan 0.000 0.499 88 F N 0.169 119.980 119.950 -0.231 0.000 2.558 88 F HA 0.096 4.620 4.527 -0.005 0.000 0.298 88 F C 1.326 177.130 175.800 0.008 0.000 1.119 88 F CA 0.250 58.228 58.000 -0.036 0.000 1.451 88 F CB 0.147 39.216 39.000 0.115 0.000 1.091 88 F HN -0.160 nan 8.300 nan 0.000 0.563 89 L N -1.363 119.961 121.223 0.168 0.000 2.492 89 L HA 0.592 4.940 4.340 0.013 0.000 0.263 89 L C 0.356 177.307 176.870 0.135 0.000 1.062 89 L CA -0.665 54.289 54.840 0.189 0.000 0.817 89 L CB 1.431 43.689 42.059 0.331 0.000 1.441 89 L HN -0.059 nan 8.230 nan 0.000 0.493 90 S N -2.267 113.546 115.700 0.188 0.000 2.800 90 S HA 0.150 4.627 4.470 0.013 0.000 0.293 90 S C 0.361 175.082 174.600 0.200 0.000 1.209 90 S CA 0.035 58.318 58.200 0.138 0.000 0.884 90 S CB 0.857 64.098 63.200 0.068 0.000 1.244 90 S HN 0.610 nan 8.310 nan 0.000 0.540 91 S N -0.302 115.467 115.700 0.114 0.000 2.507 91 S HA -0.079 4.399 4.470 0.013 0.000 0.235 91 S C 1.400 176.023 174.600 0.040 0.000 0.988 91 S CA 1.228 59.485 58.200 0.096 0.000 0.944 91 S CB -0.763 62.442 63.200 0.009 0.000 0.762 91 S HN 0.779 nan 8.310 nan 0.000 0.526 92 E N 1.024 121.240 120.200 0.027 0.000 2.153 92 E HA -0.226 4.131 4.350 0.013 0.000 0.194 92 E C 1.720 178.302 176.600 -0.030 0.000 0.988 92 E CA 1.286 57.683 56.400 -0.005 0.000 0.811 92 E CB -0.066 29.636 29.700 0.003 0.000 0.746 92 E HN 0.632 nan 8.360 nan 0.000 0.466 93 Q N -1.475 118.294 119.800 -0.051 0.000 2.392 93 Q HA 0.147 4.495 4.340 0.013 0.000 0.219 93 Q C 0.833 176.636 176.000 -0.328 0.000 0.895 93 Q CA 0.533 56.202 55.803 -0.223 0.000 0.929 93 Q CB 0.358 28.880 28.738 -0.359 0.000 1.077 93 Q HN 0.271 nan 8.270 nan 0.000 0.532 94 F N 0.148 120.098 119.950 0.000 0.000 2.724 94 F HA 0.244 4.774 4.527 0.006 0.000 0.306 94 F C 0.539 176.349 175.800 0.016 0.000 1.100 94 F CA -0.567 57.438 58.000 0.009 0.000 1.255 94 F CB 0.704 39.706 39.000 0.003 0.000 1.072 94 F HN -0.233 nan 8.300 nan 0.000 0.589 95 K N 0.913 121.388 120.400 0.124 0.000 2.437 95 K HA -0.149 4.179 4.320 0.013 0.000 0.277 95 K C -0.380 176.268 176.600 0.079 0.000 1.073 95 K CA 0.417 56.697 56.287 -0.012 0.000 1.105 95 K CB -0.204 32.173 32.500 -0.205 0.000 0.881 95 K HN 0.223 nan 8.250 nan 0.000 0.475 96 Y N -0.224 120.219 120.300 0.239 0.000 4.881 96 Y HA -0.295 4.265 4.550 0.016 0.000 0.241 96 Y C 0.055 176.033 175.900 0.131 0.000 0.985 96 Y CA 1.112 59.317 58.100 0.174 0.000 1.976 96 Y CB -2.011 36.533 38.460 0.141 0.000 1.528 96 Y HN 0.602 nan 8.280 nan 0.000 0.581 97 K N 2.785 123.337 120.400 0.253 0.000 2.383 97 K HA 0.276 4.603 4.320 0.013 0.000 0.286 97 K C -2.644 174.057 176.600 0.168 0.000 1.051 97 K CA -1.628 54.773 56.287 0.190 0.000 0.974 97 K CB 0.573 33.187 32.500 0.190 0.000 0.968 97 K HN -0.105 nan 8.250 nan 0.000 0.475 98 P HA -0.011 nan 4.420 nan 0.000 0.266 98 P C -1.192 176.136 177.300 0.047 0.000 1.215 98 P CA -0.153 62.999 63.100 0.087 0.000 0.763 98 P CB 0.770 32.529 31.700 0.099 0.000 0.806 99 V N 3.330 123.241 119.914 -0.006 0.000 2.638 99 V HA 0.688 4.816 4.120 0.013 0.000 0.306 99 V C -0.121 175.918 176.094 -0.091 0.000 1.052 99 V CA -0.856 61.432 62.300 -0.020 0.000 0.885 99 V CB 2.088 33.912 31.823 0.003 0.000 0.999 99 V HN 0.551 nan 8.190 nan 0.000 0.424 100 A N 5.633 128.402 122.820 -0.085 0.000 2.318 100 A HA 0.886 5.214 4.320 0.013 0.000 0.324 100 A C -0.836 176.693 177.584 -0.091 0.000 1.170 100 A CA -0.517 51.454 52.037 -0.110 0.000 0.810 100 A CB 0.750 19.683 19.000 -0.112 0.000 1.198 100 A HN 0.801 nan 8.150 nan 0.000 0.484 101 L N 2.557 123.721 121.223 -0.098 0.000 2.307 101 L HA 0.640 4.988 4.340 0.013 0.000 0.282 101 L C -0.470 176.352 176.870 -0.079 0.000 1.051 101 L CA -0.425 54.363 54.840 -0.086 0.000 0.804 101 L CB 1.345 43.350 42.059 -0.090 0.000 1.197 101 L HN 0.706 nan 8.230 nan 0.000 0.431 102 L N 3.050 124.230 121.223 -0.072 0.000 2.476 102 L HA 0.772 5.120 4.340 0.013 0.000 0.269 102 L C -0.934 175.896 176.870 -0.067 0.000 0.965 102 L CA -0.207 54.594 54.840 -0.066 0.000 0.845 102 L CB 1.749 43.774 42.059 -0.057 0.000 1.259 102 L HN 0.734 nan 8.230 nan 0.000 0.403 103 A N 4.506 127.287 122.820 -0.065 0.000 2.350 103 A HA 0.804 5.131 4.320 0.013 0.000 0.324 103 A C -1.229 176.323 177.584 -0.054 0.000 1.118 103 A CA -0.514 51.482 52.037 -0.068 0.000 0.783 103 A CB 1.864 20.825 19.000 -0.066 0.000 1.236 103 A HN 0.418 nan 8.150 nan 0.000 0.457 104 V N 2.077 121.954 119.914 -0.061 0.000 2.334 104 V HA 0.633 4.761 4.120 0.013 0.000 0.281 104 V C 0.581 176.657 176.094 -0.029 0.000 1.016 104 V CA 0.010 62.291 62.300 -0.032 0.000 0.832 104 V CB 0.677 32.481 31.823 -0.030 0.000 0.999 104 V HN 1.200 nan 8.190 nan 0.000 0.439 105 A N 3.662 126.482 122.820 0.001 0.000 2.312 105 A HA 0.831 5.159 4.320 0.013 0.000 0.310 105 A C 1.411 179.010 177.584 0.026 0.000 1.139 105 A CA 0.115 52.158 52.037 0.010 0.000 0.886 105 A CB 1.042 20.049 19.000 0.011 0.000 1.350 105 A HN 0.847 nan 8.150 nan 0.000 0.479 106 G N -1.502 107.315 108.800 0.029 0.000 2.403 106 G HA2 0.339 4.306 3.960 0.013 0.000 0.216 106 G HA3 0.339 4.306 3.960 0.013 0.000 0.216 106 G C 1.013 175.924 174.900 0.020 0.000 1.154 106 G CA 1.218 46.336 45.100 0.029 0.000 0.784 106 G HN 2.211 nan 8.290 nan 0.000 0.538 107 G N -1.898 106.914 108.800 0.019 0.000 2.613 107 G HA2 0.092 4.060 3.960 0.013 0.000 0.199 107 G HA3 0.092 4.060 3.960 0.013 0.000 0.199 107 G C 0.864 175.770 174.900 0.010 0.000 0.991 107 G CA 0.479 45.585 45.100 0.010 0.000 0.756 107 G HN 0.826 nan 8.290 nan 0.000 0.515 108 G N 0.397 109.206 108.800 0.014 0.000 3.142 108 G HA2 0.377 4.345 3.960 0.013 0.000 0.178 108 G HA3 0.377 4.345 3.960 0.013 0.000 0.178 108 G C 0.493 175.402 174.900 0.015 0.000 1.941 108 G CA 1.044 46.152 45.100 0.013 0.000 0.902 108 G HN 0.081 nan 8.290 nan 0.000 0.517 109 D N 0.635 121.044 120.400 0.016 0.000 2.340 109 D HA 0.188 4.836 4.640 0.013 0.000 0.217 109 D C 1.295 177.604 176.300 0.015 0.000 1.081 109 D CA 0.056 54.065 54.000 0.014 0.000 0.842 109 D CB 0.307 41.115 40.800 0.013 0.000 0.934 109 D HN 0.276 nan 8.370 nan 0.000 0.511 110 G N -0.728 108.083 108.800 0.018 0.000 2.569 110 G HA2 0.424 4.392 3.960 0.013 0.000 0.249 110 G HA3 0.424 4.392 3.960 0.013 0.000 0.249 110 G C 0.976 175.881 174.900 0.009 0.000 1.216 110 G CA 0.306 45.416 45.100 0.016 0.000 0.845 110 G HN 0.240 nan 8.290 nan 0.000 0.568 111 G N -0.013 108.787 108.800 -0.001 0.000 3.131 111 G HA2 -0.237 3.731 3.960 0.013 0.000 0.198 111 G HA3 -0.237 3.731 3.960 0.013 0.000 0.198 111 G C 1.306 176.194 174.900 -0.021 0.000 1.435 111 G CA 0.360 45.452 45.100 -0.013 0.000 1.016 111 G HN 0.510 nan 8.290 nan 0.000 0.499 112 I N 2.457 123.017 120.570 -0.015 0.000 2.208 112 I HA -0.106 4.072 4.170 0.013 0.000 0.245 112 I C 2.442 178.546 176.117 -0.023 0.000 1.097 112 I CA 1.820 63.107 61.300 -0.021 0.000 1.363 112 I CB -1.172 36.819 38.000 -0.015 0.000 1.051 112 I HN 0.283 nan 8.210 nan 0.000 0.413 113 N N 1.132 119.824 118.700 -0.014 0.000 2.120 113 N HA -0.112 4.635 4.740 0.013 0.000 0.188 113 N C 1.917 177.414 175.510 -0.022 0.000 1.024 113 N CA 1.621 54.663 53.050 -0.012 0.000 0.852 113 N CB -0.156 38.333 38.487 0.003 0.000 1.003 113 N HN 0.364 nan 8.380 nan 0.000 0.424 114 A N 1.178 123.980 122.820 -0.030 0.000 1.898 114 A HA -0.036 4.292 4.320 0.013 0.000 0.216 114 A C 2.424 179.973 177.584 -0.058 0.000 1.181 114 A CA 0.808 52.815 52.037 -0.049 0.000 0.620 114 A CB -0.660 18.299 19.000 -0.069 0.000 0.819 114 A HN 0.197 nan 8.150 nan 0.000 0.442 115 L N -0.314 120.877 121.223 -0.055 0.000 2.017 115 L HA -0.221 4.127 4.340 0.013 0.000 0.208 115 L C 2.385 179.218 176.870 -0.061 0.000 1.073 115 L CA 1.411 56.214 54.840 -0.061 0.000 0.745 115 L CB -0.708 41.318 42.059 -0.056 0.000 0.894 115 L HN 0.359 nan 8.230 nan 0.000 0.432 116 N N 0.136 118.805 118.700 -0.050 0.000 2.104 116 N HA -0.235 4.513 4.740 0.013 0.000 0.190 116 N C 1.555 177.032 175.510 -0.055 0.000 1.024 116 N CA 1.513 54.533 53.050 -0.050 0.000 0.853 116 N CB -0.710 37.755 38.487 -0.037 0.000 1.008 116 N HN 0.388 nan 8.380 nan 0.000 0.424 117 N N 0.350 119.020 118.700 -0.050 0.000 2.061 117 N HA -0.134 4.614 4.740 0.013 0.000 0.193 117 N C 1.656 177.122 175.510 -0.073 0.000 1.030 117 N CA 1.083 54.102 53.050 -0.053 0.000 0.856 117 N CB 0.001 38.464 38.487 -0.041 0.000 1.023 117 N HN 0.185 nan 8.380 nan 0.000 0.424 118 M N 0.186 119.738 119.600 -0.081 0.000 2.132 118 M HA -0.123 4.365 4.480 0.013 0.000 0.263 118 M C 2.458 178.688 176.300 -0.116 0.000 1.065 118 M CA 1.094 56.332 55.300 -0.103 0.000 1.122 118 M CB -0.258 32.283 32.600 -0.099 0.000 1.365 118 M HN 0.178 nan 8.290 nan 0.000 0.411 119 R N -0.049 120.391 120.500 -0.100 0.000 2.081 119 R HA -0.125 4.222 4.340 0.013 0.000 0.235 119 R C 1.945 178.181 176.300 -0.106 0.000 1.131 119 R CA 1.992 58.030 56.100 -0.103 0.000 0.960 119 R CB -0.241 30.007 30.300 -0.088 0.000 0.856 119 R HN 0.263 nan 8.270 nan 0.000 0.436 120 T N 0.198 114.697 114.554 -0.092 0.000 2.746 120 T HA -0.092 4.266 4.350 0.013 0.000 0.267 120 T C 1.795 176.433 174.700 -0.103 0.000 1.039 120 T CA 1.431 63.479 62.100 -0.086 0.000 1.142 120 T CB -0.103 68.724 68.868 -0.068 0.000 0.866 120 T HN 0.037 nan 8.240 nan 0.000 0.444 121 V N 1.568 121.412 119.914 -0.116 0.000 2.358 121 V HA -0.131 3.997 4.120 0.013 0.000 0.246 121 V C 2.604 178.581 176.094 -0.194 0.000 1.047 121 V CA 1.263 63.478 62.300 -0.141 0.000 1.035 121 V CB -0.512 31.224 31.823 -0.144 0.000 0.658 121 V HN 0.418 nan 8.190 nan 0.000 0.452 122 M N -0.481 118.988 119.600 -0.218 0.000 2.117 122 M HA -0.149 4.339 4.480 0.013 0.000 0.262 122 M C 2.302 178.486 176.300 -0.194 0.000 1.065 122 M CA 1.619 56.754 55.300 -0.275 0.000 1.114 122 M CB -1.299 31.161 32.600 -0.234 0.000 1.361 122 M HN 0.272 nan 8.290 nan 0.000 0.408 123 R N 0.146 120.554 120.500 -0.154 0.000 2.120 123 R HA -0.103 4.244 4.340 0.013 0.000 0.234 123 R C 2.052 178.273 176.300 -0.131 0.000 1.123 123 R CA 1.568 57.579 56.100 -0.148 0.000 0.975 123 R CB -0.473 29.746 30.300 -0.135 0.000 0.866 123 R HN 0.443 nan 8.270 nan 0.000 0.446 124 G N 0.245 108.979 108.800 -0.110 0.000 2.432 124 G HA2 -0.180 3.787 3.960 0.013 0.000 0.219 124 G HA3 -0.180 3.787 3.960 0.013 0.000 0.219 124 G C 1.150 176.031 174.900 -0.031 0.000 1.135 124 G CA 0.972 46.030 45.100 -0.071 0.000 0.767 124 G HN 0.350 nan 8.290 nan 0.000 0.550 125 V N -4.674 115.205 119.914 -0.059 0.000 3.421 125 V HA 0.445 4.573 4.120 0.013 0.000 0.316 125 V C 0.956 177.128 176.094 0.130 0.000 1.347 125 V CA -0.563 61.747 62.300 0.017 0.000 1.183 125 V CB -1.263 30.529 31.823 -0.052 0.000 1.092 125 V HN 0.368 nan 8.190 nan 0.000 0.433 126 Y N -0.288 119.959 120.300 -0.087 0.000 4.569 126 Y HA -0.258 4.299 4.550 0.012 0.000 0.237 126 Y C 1.188 177.036 175.900 -0.087 0.000 1.090 126 Y CA 0.141 58.171 58.100 -0.116 0.000 2.052 126 Y CB -1.396 36.950 38.460 -0.190 0.000 1.621 126 Y HN 0.736 nan 8.280 nan 0.000 0.682 127 A N 0.872 123.718 122.820 0.044 0.000 2.366 127 A HA 0.406 4.734 4.320 0.013 0.000 0.249 127 A C 0.524 178.136 177.584 0.047 0.000 1.084 127 A CA 0.270 52.359 52.037 0.087 0.000 0.794 127 A CB 0.187 19.210 19.000 0.039 0.000 1.034 127 A HN 0.441 nan 8.150 nan 0.000 0.491 128 N N 1.267 120.030 118.700 0.106 0.000 2.801 128 N HA 0.307 5.055 4.740 0.013 0.000 0.235 128 N C -1.035 174.463 175.510 -0.020 0.000 1.069 128 N CA -0.217 52.883 53.050 0.084 0.000 0.946 128 N CB 0.208 38.807 38.487 0.186 0.000 1.212 128 N HN 0.256 nan 8.380 nan 0.000 0.509 129 V N 5.363 125.231 119.914 -0.077 0.000 2.427 129 V HA 0.157 4.285 4.120 0.013 0.000 0.268 129 V C 1.294 177.241 176.094 -0.244 0.000 1.046 129 V CA -0.792 61.424 62.300 -0.141 0.000 0.970 129 V CB -0.265 31.484 31.823 -0.124 0.000 1.001 129 V HN 0.496 nan 8.190 nan 0.000 0.476 130 I N 4.150 124.486 120.570 -0.390 0.000 2.836 130 I HA 0.219 4.396 4.170 0.013 0.000 0.285 130 I C -1.430 174.468 176.117 -0.364 0.000 1.174 130 I CA -1.223 59.677 61.300 -0.668 0.000 1.405 130 I CB 0.210 37.721 38.000 -0.815 0.000 1.385 130 I HN 0.341 nan 8.210 nan 0.000 0.594 131 P HA -0.143 nan 4.420 nan 0.000 0.215 131 P C -0.020 177.213 177.300 -0.112 0.000 1.157 131 P CA 1.309 64.329 63.100 -0.132 0.000 0.868 131 P CB 0.006 31.679 31.700 -0.045 0.000 0.788 132 K N 1.223 121.553 120.400 -0.117 0.000 2.447 132 K HA 0.002 4.330 4.320 0.013 0.000 0.281 132 K C 0.155 176.697 176.600 -0.098 0.000 1.031 132 K CA 0.416 56.652 56.287 -0.085 0.000 1.019 132 K CB -0.289 32.170 32.500 -0.069 0.000 0.918 132 K HN 0.193 nan 8.250 nan 0.000 0.476 133 Q N 2.995 122.748 119.800 -0.078 0.000 2.379 133 Q HA 0.561 4.908 4.340 0.013 0.000 0.278 133 Q C -1.510 174.448 176.000 -0.070 0.000 1.068 133 Q CA -1.237 54.519 55.803 -0.078 0.000 0.816 133 Q CB 1.404 30.097 28.738 -0.076 0.000 1.387 133 Q HN 0.301 nan 8.270 nan 0.000 0.413 134 L N 1.322 122.501 121.223 -0.073 0.000 2.362 134 L HA 0.615 4.963 4.340 0.013 0.000 0.271 134 L C -1.076 175.749 176.870 -0.075 0.000 1.002 134 L CA -0.784 54.008 54.840 -0.080 0.000 0.818 134 L CB 2.490 44.495 42.059 -0.089 0.000 1.298 134 L HN 0.663 nan 8.230 nan 0.000 0.420 135 V N 4.413 124.280 119.914 -0.078 0.000 2.409 135 V HA 0.496 4.623 4.120 0.013 0.000 0.291 135 V C -0.205 175.845 176.094 -0.072 0.000 1.020 135 V CA -0.615 61.652 62.300 -0.055 0.000 0.848 135 V CB 1.670 33.478 31.823 -0.025 0.000 0.990 135 V HN 0.463 nan 8.190 nan 0.000 0.430 136 L N 5.292 126.493 121.223 -0.037 0.000 2.325 136 L HA 0.668 5.016 4.340 0.013 0.000 0.278 136 L C 0.039 177.006 176.870 0.162 0.000 1.023 136 L CA -0.709 54.147 54.840 0.027 0.000 0.811 136 L CB 1.744 43.800 42.059 -0.004 0.000 1.249 136 L HN 0.544 nan 8.230 nan 0.000 0.431 137 K N 2.196 122.831 120.400 0.391 0.000 2.352 137 K HA 0.411 4.739 4.320 0.013 0.000 0.240 137 K C -1.957 174.676 176.600 0.055 0.000 1.017 137 K CA -1.731 54.645 56.287 0.150 0.000 0.851 137 K CB 1.664 34.209 32.500 0.075 0.000 1.261 137 K HN 0.101 nan 8.250 nan 0.000 0.451 138 P HA -0.195 nan 4.420 nan 0.000 0.217 138 P C 1.410 178.670 177.300 -0.067 0.000 1.148 138 P CA 0.814 63.903 63.100 -0.019 0.000 0.834 138 P CB 0.223 31.912 31.700 -0.018 0.000 0.783 139 V N -0.962 118.853 119.914 -0.164 0.000 2.720 139 V HA -0.227 3.901 4.120 0.013 0.000 0.256 139 V C 1.557 177.494 176.094 -0.262 0.000 1.082 139 V CA 1.972 64.129 62.300 -0.239 0.000 1.101 139 V CB -1.147 30.478 31.823 -0.329 0.000 0.693 139 V HN 0.248 nan 8.190 nan 0.000 0.479 140 H N -0.942 118.108 119.070 -0.032 0.000 2.553 140 H HA 0.316 4.879 4.556 0.013 0.000 0.265 140 H C 0.105 175.395 175.328 -0.064 0.000 0.964 140 H CA -0.124 55.895 56.048 -0.048 0.000 1.156 140 H CB 0.370 30.105 29.762 -0.045 0.000 1.411 140 H HN 0.260 nan 8.280 nan 0.000 0.558 141 I N 1.500 122.089 120.570 0.032 0.000 2.355 141 I HA 0.062 4.240 4.170 0.013 0.000 0.288 141 I C -0.242 175.867 176.117 -0.013 0.000 0.999 141 I CA -0.749 60.553 61.300 0.004 0.000 1.163 141 I CB 1.362 39.371 38.000 0.016 0.000 1.316 141 I HN 0.105 nan 8.210 nan 0.000 0.454 142 D N 6.770 127.156 120.400 -0.024 0.000 2.494 142 D HA 0.160 4.807 4.640 0.013 0.000 0.217 142 D C 1.119 177.418 176.300 -0.003 0.000 1.153 142 D CA -0.184 53.805 54.000 -0.018 0.000 0.954 142 D CB 0.965 41.749 40.800 -0.027 0.000 1.034 142 D HN 0.268 nan 8.370 nan 0.000 0.518 143 V N 3.440 123.357 119.914 0.006 0.000 2.295 143 V HA -0.205 3.923 4.120 0.013 0.000 0.246 143 V C 2.264 178.370 176.094 0.019 0.000 1.049 143 V CA 1.351 63.662 62.300 0.018 0.000 1.024 143 V CB -0.274 31.564 31.823 0.025 0.000 0.648 143 V HN 0.473 nan 8.190 nan 0.000 0.447 144 E N 0.521 120.729 120.200 0.013 0.000 2.160 144 E HA -0.179 4.178 4.350 0.013 0.000 0.195 144 E C 1.593 178.202 176.600 0.014 0.000 0.991 144 E CA 1.087 57.494 56.400 0.013 0.000 0.810 144 E CB -0.392 29.313 29.700 0.007 0.000 0.742 144 E HN 0.593 nan 8.360 nan 0.000 0.466 145 N N -0.299 118.409 118.700 0.012 0.000 2.230 145 N HA 0.167 4.915 4.740 0.013 0.000 0.202 145 N C -0.001 175.524 175.510 0.024 0.000 1.119 145 N CA 0.621 53.681 53.050 0.016 0.000 0.851 145 N CB 0.885 39.379 38.487 0.010 0.000 0.990 145 N HN 0.031 nan 8.380 nan 0.000 0.497 146 A N 0.180 123.016 122.820 0.027 0.000 2.640 146 A HA -0.185 4.143 4.320 0.013 0.000 0.300 146 A C 0.536 178.148 177.584 0.047 0.000 1.499 146 A CA 1.625 53.685 52.037 0.038 0.000 0.759 146 A CB -2.026 16.999 19.000 0.042 0.000 1.048 146 A HN 0.332 nan 8.150 nan 0.000 0.450 147 T N -2.393 112.176 114.554 0.026 0.000 2.711 147 T HA 0.612 4.970 4.350 0.013 0.000 0.302 147 T C -0.038 174.614 174.700 -0.079 0.000 1.373 147 T CA 0.275 62.383 62.100 0.013 0.000 1.000 147 T CB 1.222 70.111 68.868 0.035 0.000 1.483 147 T HN 1.769 nan 8.240 nan 0.000 0.499 148 V N 1.058 120.819 119.914 -0.255 0.000 2.785 148 V HA 0.934 5.061 4.120 0.013 0.000 0.300 148 V C 0.636 176.591 176.094 -0.232 0.000 1.062 148 V CA -0.511 61.611 62.300 -0.296 0.000 1.029 148 V CB 0.432 31.935 31.823 -0.534 0.000 1.024 148 V HN 1.151 nan 8.190 nan 0.000 0.477 149 A N 2.117 124.864 122.820 -0.121 0.000 2.366 149 A HA 0.368 4.695 4.320 0.013 0.000 0.249 149 A C 1.168 178.706 177.584 -0.076 0.000 1.084 149 A CA -0.202 51.793 52.037 -0.069 0.000 0.794 149 A CB 0.067 19.055 19.000 -0.020 0.000 1.034 149 A HN 0.985 nan 8.150 nan 0.000 0.491 150 E N 1.303 121.477 120.200 -0.043 0.000 2.118 150 E HA -0.218 4.139 4.350 0.013 0.000 0.195 150 E C 1.502 178.101 176.600 -0.002 0.000 0.992 150 E CA 1.681 58.066 56.400 -0.025 0.000 0.804 150 E CB -0.350 29.346 29.700 -0.007 0.000 0.741 150 E HN 0.877 nan 8.360 nan 0.000 0.458 151 N N 0.863 119.576 118.700 0.023 0.000 2.443 151 N HA -0.158 4.590 4.740 0.013 0.000 0.184 151 N C 1.457 177.007 175.510 0.067 0.000 1.037 151 N CA 0.714 53.798 53.050 0.057 0.000 0.896 151 N CB -0.201 38.336 38.487 0.082 0.000 0.959 151 N HN 0.170 nan 8.380 nan 0.000 0.442 152 I N -0.826 119.766 120.570 0.035 0.000 4.139 152 I HA 0.182 4.359 4.170 0.013 0.000 0.335 152 I C 1.457 177.552 176.117 -0.037 0.000 1.327 152 I CA -0.060 61.215 61.300 -0.042 0.000 1.112 152 I CB 0.126 38.062 38.000 -0.107 0.000 1.058 152 I HN -0.076 nan 8.210 nan 0.000 0.396 153 K N 0.313 120.704 120.400 -0.016 0.000 2.097 153 K HA -0.225 4.103 4.320 0.013 0.000 0.206 153 K C 1.845 178.503 176.600 0.097 0.000 1.049 153 K CA 1.607 57.924 56.287 0.050 0.000 0.933 153 K CB -0.009 32.525 32.500 0.058 0.000 0.717 153 K HN 0.194 nan 8.250 nan 0.000 0.442 154 E N 0.961 121.195 120.200 0.057 0.000 2.072 154 E HA -0.114 4.244 4.350 0.013 0.000 0.191 154 E C 1.825 178.450 176.600 0.041 0.000 0.985 154 E CA 1.571 58.004 56.400 0.055 0.000 0.801 154 E CB -0.062 29.660 29.700 0.036 0.000 0.750 154 E HN 0.070 nan 8.360 nan 0.000 0.452 155 S N -0.023 115.683 115.700 0.010 0.000 2.370 155 S HA -0.125 4.352 4.470 0.013 0.000 0.226 155 S C 1.973 176.569 174.600 -0.006 0.000 1.033 155 S CA 1.296 59.487 58.200 -0.016 0.000 1.011 155 S CB -0.328 62.833 63.200 -0.064 0.000 0.852 155 S HN 0.305 nan 8.310 nan 0.000 0.457 156 I N 1.391 121.977 120.570 0.026 0.000 2.226 156 I HA -0.205 3.973 4.170 0.013 0.000 0.245 156 I C 2.534 178.672 176.117 0.037 0.000 1.100 156 I CA 1.172 62.502 61.300 0.050 0.000 1.374 156 I CB -0.316 37.788 38.000 0.175 0.000 1.057 156 I HN 0.268 nan 8.210 nan 0.000 0.413 157 K N 1.438 121.913 120.400 0.125 0.000 2.063 157 K HA -0.237 4.091 4.320 0.013 0.000 0.208 157 K C 1.914 178.531 176.600 0.028 0.000 1.048 157 K CA 1.806 58.179 56.287 0.143 0.000 0.928 157 K CB -0.027 32.583 32.500 0.182 0.000 0.713 157 K HN 0.342 nan 8.250 nan 0.000 0.442 158 E N 0.476 120.688 120.200 0.020 0.000 2.110 158 E HA -0.201 4.157 4.350 0.013 0.000 0.193 158 E C 2.034 178.618 176.600 -0.027 0.000 0.988 158 E CA 1.027 57.429 56.400 0.003 0.000 0.804 158 E CB -0.108 29.596 29.700 0.006 0.000 0.745 158 E HN 0.206 nan 8.360 nan 0.000 0.458 159 L N 0.699 121.891 121.223 -0.053 0.000 2.017 159 L HA -0.179 4.169 4.340 0.013 0.000 0.208 159 L C 2.238 179.038 176.870 -0.117 0.000 1.073 159 L CA 1.455 56.246 54.840 -0.081 0.000 0.745 159 L CB -0.304 41.702 42.059 -0.089 0.000 0.894 159 L HN -0.043 nan 8.230 nan 0.000 0.432 160 V N -0.425 119.370 119.914 -0.197 0.000 2.427 160 V HA -0.256 3.872 4.120 0.013 0.000 0.248 160 V C 2.471 178.469 176.094 -0.159 0.000 1.051 160 V CA 1.941 64.066 62.300 -0.291 0.000 1.048 160 V CB -0.657 30.732 31.823 -0.724 0.000 0.666 160 V HN 0.498 nan 8.190 nan 0.000 0.456 161 E N -0.100 120.045 120.200 -0.091 0.000 2.072 161 E HA -0.265 4.093 4.350 0.013 0.000 0.191 161 E C 2.258 178.876 176.600 0.029 0.000 0.985 161 E CA 1.358 57.751 56.400 -0.012 0.000 0.801 161 E CB -0.076 29.635 29.700 0.019 0.000 0.750 161 E HN 0.723 nan 8.360 nan 0.000 0.452 162 E N 0.838 121.061 120.200 0.038 0.000 2.077 162 E HA -0.212 4.146 4.350 0.013 0.000 0.193 162 E C 2.152 178.860 176.600 0.181 0.000 0.989 162 E CA 0.616 57.090 56.400 0.125 0.000 0.800 162 E CB 0.005 29.760 29.700 0.091 0.000 0.746 162 E HN 0.099 nan 8.360 nan 0.000 0.452 163 L N 0.800 122.048 121.223 0.041 0.000 2.042 163 L HA -0.157 4.191 4.340 0.013 0.000 0.210 163 L C 2.242 179.167 176.870 0.090 0.000 1.076 163 L CA 2.014 56.869 54.840 0.025 0.000 0.749 163 L CB -0.666 41.361 42.059 -0.054 0.000 0.893 163 L HN 0.040 nan 8.230 nan 0.000 0.432 164 S N -0.744 114.987 115.700 0.051 0.000 2.382 164 S HA -0.229 4.249 4.470 0.013 0.000 0.228 164 S C 1.934 176.579 174.600 0.076 0.000 1.027 164 S CA 1.712 59.942 58.200 0.050 0.000 0.991 164 S CB -0.415 62.801 63.200 0.026 0.000 0.823 164 S HN 0.571 nan 8.310 nan 0.000 0.469 165 M N 0.178 119.838 119.600 0.100 0.000 2.086 165 M HA -0.119 4.368 4.480 0.013 0.000 0.261 165 M C 1.513 177.833 176.300 0.033 0.000 1.067 165 M CA 1.729 57.061 55.300 0.054 0.000 1.116 165 M CB -0.249 32.377 32.600 0.043 0.000 1.348 165 M HN 0.271 nan 8.290 nan 0.000 0.407 166 F N 0.383 120.328 119.950 -0.009 0.000 2.216 166 F HA -0.101 4.434 4.527 0.013 0.000 0.300 166 F C 2.585 178.385 175.800 0.000 0.000 1.085 166 F CA 1.452 59.450 58.000 -0.004 0.000 1.326 166 F CB -0.844 38.155 39.000 -0.001 0.000 1.027 166 F HN 0.248 nan 8.300 nan 0.000 0.497 167 A N -0.249 122.676 122.820 0.176 0.000 1.969 167 A HA -0.157 4.171 4.320 0.013 0.000 0.218 167 A C 2.191 179.807 177.584 0.053 0.000 1.169 167 A CA 1.336 53.433 52.037 0.100 0.000 0.635 167 A CB -0.469 18.576 19.000 0.074 0.000 0.810 167 A HN 0.318 nan 8.150 nan 0.000 0.445 168 K N -0.021 120.399 120.400 0.033 0.000 2.103 168 K HA 0.146 4.474 4.320 0.013 0.000 0.204 168 K C 1.279 177.870 176.600 -0.015 0.000 1.052 168 K CA 0.564 56.854 56.287 0.005 0.000 0.945 168 K CB -0.320 32.178 32.500 -0.003 0.000 0.722 168 K HN 0.481 nan 8.250 nan 0.000 0.443 169 A N 0.000 122.799 122.820 -0.035 0.000 2.254 169 A HA 0.000 4.328 4.320 0.013 0.000 0.244 169 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 169 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486