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 1td5_1_C DATA FIRST_RESID 2 DATA SEQUENCE HXSRNLLAIV HPILRNLXEE SGETVNXAVL DQSDHEAIII DQVQCTHLXR DATA SEQUENCE XSAPIGGKLP XHASGAGKAF LAQLSEEQVT KLLHRKGLHA YTHATLVSPV DATA SEQUENCE HLKEDLAQTR KRGYSFDDEE HALGLRCLAA CIFDEHREPF AAISISGPIS DATA SEQUENCE RITDDRVTEF GAXVIKAAKE VTLAYGG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.520 175.328 0.319 0.000 0.993 2 H CA 0.000 56.146 56.048 0.163 0.000 1.023 2 H CB 0.000 29.805 29.762 0.071 0.000 1.292 5 R N 1.933 122.447 120.500 0.023 0.000 2.062 5 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 5 R C 2.144 178.457 176.300 0.023 0.000 1.136 5 R CA 2.320 58.428 56.100 0.014 0.000 0.948 5 R CB -1.237 29.062 30.300 -0.003 0.000 0.845 5 R HN 0.818 nan 8.270 nan 0.000 0.430 6 N N 0.039 118.754 118.700 0.025 0.000 2.096 6 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 6 N C 1.677 177.218 175.510 0.052 0.000 1.017 6 N CA 1.776 54.844 53.050 0.029 0.000 0.870 6 N CB -0.145 38.360 38.487 0.029 0.000 1.024 6 N HN 0.278 nan 8.380 nan 0.000 0.434 7 L N 1.438 122.711 121.223 0.083 0.000 2.046 7 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 7 L C 2.279 179.209 176.870 0.100 0.000 1.077 7 L CA 1.245 56.159 54.840 0.123 0.000 0.747 7 L CB -0.607 41.572 42.059 0.201 0.000 0.896 7 L HN 0.248 nan 8.230 nan 0.000 0.432 8 L N -0.543 120.724 121.223 0.074 0.000 2.083 8 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 8 L C 2.603 179.520 176.870 0.079 0.000 1.083 8 L CA 1.181 56.066 54.840 0.075 0.000 0.752 8 L CB -0.864 41.225 42.059 0.050 0.000 0.899 8 L HN 0.410 nan 8.230 nan 0.000 0.433 9 A N -0.332 122.503 122.820 0.025 0.000 2.066 9 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 9 A C 2.088 179.704 177.584 0.053 0.000 1.157 9 A CA 0.972 53.005 52.037 -0.007 0.000 0.670 9 A CB -0.307 18.672 19.000 -0.035 0.000 0.804 9 A HN 0.275 nan 8.150 nan 0.000 0.453 10 I N -0.244 120.367 120.570 0.068 0.000 2.500 10 I HA -0.088 4.082 4.170 -0.000 0.000 0.252 10 I C 1.973 178.143 176.117 0.088 0.000 1.142 10 I CA 1.091 62.435 61.300 0.073 0.000 1.451 10 I CB -0.766 37.279 38.000 0.076 0.000 1.093 10 I HN 0.149 nan 8.210 nan 0.000 0.430 11 V N -0.577 119.397 119.914 0.102 0.000 3.541 11 V HA -0.092 4.028 4.120 -0.000 0.000 0.267 11 V C 2.250 178.394 176.094 0.083 0.000 1.213 11 V CA 0.498 62.847 62.300 0.083 0.000 1.149 11 V CB -1.036 30.826 31.823 0.066 0.000 0.822 11 V HN 0.303 nan 8.190 nan 0.000 0.462 12 H N 1.774 120.846 119.070 0.003 0.000 2.321 12 H HA -0.134 4.422 4.556 -0.000 0.000 0.295 12 H C -0.177 175.145 175.328 -0.010 0.000 1.102 12 H CA 2.722 58.766 56.048 -0.006 0.000 1.266 12 H CB -1.216 28.543 29.762 -0.005 0.000 1.363 12 H HN 0.334 nan 8.280 nan 0.000 0.492 13 P HA -0.175 nan 4.420 nan 0.000 0.217 13 P C 1.338 178.613 177.300 -0.041 0.000 1.148 13 P CA 1.185 64.288 63.100 0.006 0.000 0.828 13 P CB 0.032 31.749 31.700 0.029 0.000 0.783 14 I N -1.614 118.935 120.570 -0.035 0.000 2.142 14 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 14 I C 2.053 178.114 176.117 -0.095 0.000 1.078 14 I CA 1.613 62.884 61.300 -0.049 0.000 1.343 14 I CB -1.607 36.376 38.000 -0.029 0.000 1.046 14 I HN -0.032 nan 8.210 nan 0.000 0.405 15 L N 0.315 121.453 121.223 -0.142 0.000 2.083 15 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 15 L C 2.656 179.406 176.870 -0.201 0.000 1.083 15 L CA 1.516 56.242 54.840 -0.190 0.000 0.752 15 L CB -1.007 40.894 42.059 -0.264 0.000 0.899 15 L HN 0.160 nan 8.230 nan 0.000 0.433 16 R N -0.104 120.264 120.500 -0.219 0.000 2.073 16 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 16 R C 2.063 178.298 176.300 -0.107 0.000 1.134 16 R CA 1.612 57.617 56.100 -0.158 0.000 0.952 16 R CB -1.023 29.211 30.300 -0.111 0.000 0.850 16 R HN 0.555 nan 8.270 nan 0.000 0.433 17 N N 0.293 118.940 118.700 -0.090 0.000 2.166 17 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 17 N C 0.887 176.342 175.510 -0.091 0.000 1.019 17 N CA 0.079 53.085 53.050 -0.073 0.000 0.856 17 N CB -0.053 38.401 38.487 -0.054 0.000 0.993 17 N HN -0.035 nan 8.380 nan 0.000 0.426 21 E N 1.628 121.778 120.200 -0.083 0.000 2.005 21 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 21 E C 2.090 178.630 176.600 -0.100 0.000 1.010 21 E CA 2.110 58.462 56.400 -0.080 0.000 0.825 21 E CB -0.108 29.534 29.700 -0.096 0.000 0.769 21 E HN 0.213 nan 8.360 nan 0.000 0.456 22 S N -0.533 115.032 115.700 -0.224 0.000 2.419 22 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 22 S C 1.714 176.235 174.600 -0.132 0.000 1.016 22 S CA 1.017 58.980 58.200 -0.394 0.000 0.974 22 S CB -0.220 62.457 63.200 -0.872 0.000 0.786 22 S HN 0.540 nan 8.310 nan 0.000 0.492 23 G N 0.452 109.216 108.800 -0.060 0.000 2.143 23 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 23 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 23 G C -0.193 174.787 174.900 0.135 0.000 0.991 23 G CA 0.449 45.593 45.100 0.074 0.000 0.689 23 G HN 0.576 nan 8.290 nan 0.000 0.522 24 E N -0.487 119.711 120.200 -0.003 0.000 2.378 24 E HA 0.550 4.899 4.350 -0.000 0.000 0.265 24 E C -0.031 176.553 176.600 -0.026 0.000 0.932 24 E CA -0.551 55.864 56.400 0.024 0.000 0.795 24 E CB 0.840 30.537 29.700 -0.005 0.000 1.296 24 E HN 0.053 nan 8.360 nan 0.000 0.438 25 T N 0.809 115.360 114.554 -0.005 0.000 2.870 25 T HA 0.242 4.592 4.350 -0.000 0.000 0.300 25 T C 0.083 174.750 174.700 -0.056 0.000 0.989 25 T CA -0.173 61.910 62.100 -0.028 0.000 1.139 25 T CB 0.277 69.138 68.868 -0.011 0.000 0.920 25 T HN 0.062 nan 8.240 nan 0.000 0.537 26 V N 5.033 124.903 119.914 -0.074 0.000 2.483 26 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 26 V C 0.120 176.170 176.094 -0.073 0.000 1.035 26 V CA -0.763 61.483 62.300 -0.089 0.000 0.896 26 V CB 1.688 33.440 31.823 -0.119 0.000 0.986 26 V HN 0.859 nan 8.190 nan 0.000 0.447 30 V N -0.502 119.433 119.914 0.035 0.000 2.881 30 V HA 0.883 5.003 4.120 -0.000 0.000 0.316 30 V C -0.203 175.743 176.094 -0.246 0.000 1.070 30 V CA -0.967 61.286 62.300 -0.078 0.000 0.976 30 V CB 1.523 33.301 31.823 -0.074 0.000 1.038 30 V HN 1.500 nan 8.190 nan 0.000 0.446 31 L N 2.551 123.449 121.223 -0.543 0.000 2.257 31 L HA 0.519 4.859 4.340 -0.000 0.000 0.290 31 L C -0.060 176.626 176.870 -0.306 0.000 1.044 31 L CA 0.249 54.640 54.840 -0.747 0.000 0.810 31 L CB 0.688 42.084 42.059 -1.105 0.000 1.193 31 L HN 0.897 nan 8.230 nan 0.000 0.425 32 D N 3.750 124.015 120.400 -0.225 0.000 2.336 32 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 32 D C 0.536 176.713 176.300 -0.205 0.000 1.213 32 D CA -0.108 53.806 54.000 -0.144 0.000 0.870 32 D CB 1.195 41.934 40.800 -0.100 0.000 1.076 32 D HN 0.596 nan 8.370 nan 0.000 0.483 33 Q N 2.005 121.694 119.800 -0.184 0.000 2.291 33 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 33 Q C 1.600 177.353 176.000 -0.411 0.000 0.976 33 Q CA 0.836 56.483 55.803 -0.261 0.000 0.875 33 Q CB 0.147 28.806 28.738 -0.133 0.000 0.927 33 Q HN 0.440 nan 8.270 nan 0.000 0.450 34 S N 0.943 116.480 115.700 -0.271 0.000 2.341 34 S HA -0.028 4.442 4.470 -0.000 0.000 0.216 34 S C 1.168 175.636 174.600 -0.221 0.000 1.034 34 S CA 0.804 58.875 58.200 -0.215 0.000 0.964 34 S CB 0.050 63.188 63.200 -0.103 0.000 0.882 34 S HN 0.365 nan 8.310 nan 0.000 0.469 35 D N 0.314 120.621 120.400 -0.155 0.000 2.328 35 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 35 D C -0.654 175.652 176.300 0.011 0.000 1.072 35 D CA 0.103 54.070 54.000 -0.055 0.000 0.850 35 D CB -0.039 40.750 40.800 -0.018 0.000 0.922 35 D HN 0.344 nan 8.370 nan 0.000 0.516 36 H N 1.544 120.602 119.070 -0.021 0.000 2.514 36 H HA -0.172 4.384 4.556 -0.000 0.000 0.318 36 H C 0.105 175.425 175.328 -0.013 0.000 0.994 36 H CA 1.005 57.037 56.048 -0.027 0.000 1.056 36 H CB -1.376 28.385 29.762 -0.002 0.000 1.621 36 H HN 0.519 nan 8.280 nan 0.000 0.360 37 E N -0.973 119.250 120.200 0.038 0.000 2.390 37 E HA 0.798 5.148 4.350 -0.000 0.000 0.277 37 E C -1.191 175.406 176.600 -0.005 0.000 0.939 37 E CA -1.052 55.373 56.400 0.041 0.000 0.769 37 E CB 1.934 31.656 29.700 0.037 0.000 1.251 37 E HN 0.281 nan 8.360 nan 0.000 0.450 38 A N 2.197 125.054 122.820 0.061 0.000 2.305 38 A HA 0.637 4.957 4.320 -0.000 0.000 0.322 38 A C -0.864 176.758 177.584 0.064 0.000 1.187 38 A CA -0.632 51.467 52.037 0.103 0.000 0.825 38 A CB 0.215 19.399 19.000 0.306 0.000 1.164 38 A HN 0.458 nan 8.150 nan 0.000 0.498 39 I N 2.500 123.095 120.570 0.043 0.000 2.436 39 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 39 I C -0.268 175.866 176.117 0.029 0.000 1.010 39 I CA -0.124 61.191 61.300 0.025 0.000 1.098 39 I CB 1.835 39.837 38.000 0.002 0.000 1.266 39 I HN 0.536 nan 8.210 nan 0.000 0.434 40 I N 6.743 127.326 120.570 0.023 0.000 2.471 40 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 40 I C 1.153 177.274 176.117 0.007 0.000 1.079 40 I CA 0.276 61.585 61.300 0.014 0.000 1.398 40 I CB 0.420 38.425 38.000 0.008 0.000 1.403 40 I HN 0.622 nan 8.210 nan 0.000 0.530 41 I N 0.284 120.856 120.570 0.003 0.000 4.327 41 I HA 0.495 4.665 4.170 -0.000 0.000 0.331 41 I C -0.128 175.997 176.117 0.013 0.000 1.348 41 I CA 0.043 61.345 61.300 0.004 0.000 1.152 41 I CB 0.502 38.501 38.000 -0.002 0.000 1.151 41 I HN 0.412 nan 8.210 nan 0.000 0.410 42 D N 1.056 121.465 120.400 0.015 0.000 2.622 42 D HA 0.426 5.066 4.640 -0.000 0.000 0.255 42 D C -1.721 174.592 176.300 0.022 0.000 1.246 42 D CA -0.167 53.856 54.000 0.040 0.000 0.795 42 D CB 2.450 43.292 40.800 0.069 0.000 1.369 42 D HN 0.238 nan 8.370 nan 0.000 0.425 43 Q N 1.045 120.868 119.800 0.039 0.000 2.403 43 Q HA 0.520 4.860 4.340 -0.000 0.000 0.267 43 Q C -2.173 173.822 176.000 -0.009 0.000 0.991 43 Q CA -0.671 55.132 55.803 0.000 0.000 0.906 43 Q CB 1.786 30.524 28.738 0.001 0.000 1.422 43 Q HN 0.217 nan 8.270 nan 0.000 0.400 44 V N 3.659 123.536 119.914 -0.062 0.000 2.409 44 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 44 V C -0.465 175.597 176.094 -0.054 0.000 1.017 44 V CA -0.671 61.584 62.300 -0.075 0.000 0.841 44 V CB 1.486 33.212 31.823 -0.162 0.000 1.003 44 V HN 0.772 nan 8.190 nan 0.000 0.426 45 Q N 2.379 122.161 119.800 -0.029 0.000 2.259 45 Q HA 0.441 4.781 4.340 -0.000 0.000 0.246 45 Q C 0.323 176.309 176.000 -0.024 0.000 0.920 45 Q CA -0.540 55.252 55.803 -0.020 0.000 0.895 45 Q CB 1.743 30.477 28.738 -0.008 0.000 1.220 45 Q HN 0.990 nan 8.270 nan 0.000 0.439 46 C N -0.646 118.650 119.300 -0.006 0.000 2.480 46 C HA 0.410 4.870 4.460 -0.000 0.000 0.344 46 C C 1.793 176.755 174.990 -0.045 0.000 1.380 46 C CA 0.018 59.026 59.018 -0.017 0.000 2.386 46 C CB -0.089 27.692 27.740 0.067 0.000 2.210 46 C HN 0.994 nan 8.230 nan 0.000 0.640 47 T N -2.976 111.493 114.554 -0.140 0.000 3.086 47 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 47 T C 0.563 175.174 174.700 -0.147 0.000 1.074 47 T CA 0.161 62.176 62.100 -0.142 0.000 0.988 47 T CB -0.701 68.071 68.868 -0.160 0.000 0.988 47 T HN 0.781 nan 8.240 nan 0.000 0.530 48 H N 1.418 120.485 119.070 -0.005 0.000 2.897 48 H HA 0.218 4.774 4.556 -0.000 0.000 0.347 48 H C 1.033 176.360 175.328 -0.003 0.000 1.068 48 H CA -0.255 55.792 56.048 -0.001 0.000 1.426 48 H CB 0.606 30.370 29.762 0.003 0.000 1.410 48 H HN 0.259 nan 8.280 nan 0.000 0.597 54 A N 5.309 128.114 122.820 -0.026 0.000 2.282 54 A HA 0.957 5.277 4.320 -0.000 0.000 0.319 54 A C -2.577 174.998 177.584 -0.015 0.000 1.121 54 A CA -1.614 50.407 52.037 -0.026 0.000 0.836 54 A CB 0.362 19.347 19.000 -0.024 0.000 1.146 54 A HN 0.564 nan 8.150 nan 0.000 0.494 55 P HA 0.344 nan 4.420 nan 0.000 0.285 55 P C -0.824 176.474 177.300 -0.003 0.000 1.259 55 P CA -0.340 62.756 63.100 -0.008 0.000 0.794 55 P CB 0.718 32.413 31.700 -0.008 0.000 0.940 56 I N 2.425 122.995 120.570 -0.001 0.000 2.683 56 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 56 I C 1.830 177.948 176.117 0.001 0.000 1.175 56 I CA 1.079 62.380 61.300 0.002 0.000 1.429 56 I CB -1.065 36.937 38.000 0.004 0.000 1.371 56 I HN 0.861 nan 8.210 nan 0.000 0.569 57 G N 3.992 112.794 108.800 0.002 0.000 2.194 57 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.236 57 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.236 57 G C 0.686 175.589 174.900 0.004 0.000 0.987 57 G CA -0.174 44.927 45.100 0.002 0.000 0.635 57 G HN 1.080 nan 8.290 nan 0.000 0.520 58 G N 0.295 109.097 108.800 0.004 0.000 2.491 58 G HA2 0.490 4.449 3.960 -0.000 0.000 0.242 58 G HA3 0.490 4.449 3.960 -0.000 0.000 0.242 58 G C 0.215 175.122 174.900 0.013 0.000 1.266 58 G CA 0.205 45.309 45.100 0.006 0.000 0.844 58 G HN 0.512 nan 8.290 nan 0.000 0.571 59 K N -0.046 120.363 120.400 0.016 0.000 2.109 59 K HA 0.660 4.980 4.320 -0.000 0.000 0.243 59 K C -0.458 176.154 176.600 0.020 0.000 1.006 59 K CA -0.487 55.812 56.287 0.020 0.000 0.917 59 K CB 1.451 33.963 32.500 0.021 0.000 1.081 59 K HN 0.270 nan 8.250 nan 0.000 0.468 60 L N 1.768 122.997 121.223 0.011 0.000 2.422 60 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 60 L C -2.174 174.649 176.870 -0.078 0.000 0.984 60 L CA -2.100 52.716 54.840 -0.040 0.000 0.819 60 L CB 2.016 44.069 42.059 -0.009 0.000 1.330 60 L HN 0.565 nan 8.230 nan 0.000 0.410 64 A N 1.511 123.979 122.820 -0.586 0.000 3.041 64 A HA 0.681 5.001 4.320 -0.000 0.000 0.307 64 A C 0.169 177.535 177.584 -0.363 0.000 1.116 64 A CA 0.257 52.063 52.037 -0.383 0.000 1.001 64 A CB -0.217 18.584 19.000 -0.331 0.000 1.112 64 A HN 0.762 nan 8.150 nan 0.000 0.556 65 S N -2.121 113.433 115.700 -0.243 0.000 2.550 65 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 65 S C 0.964 175.508 174.600 -0.094 0.000 1.145 65 S CA 0.099 58.189 58.200 -0.183 0.000 0.852 65 S CB 1.015 64.079 63.200 -0.225 0.000 1.119 65 S HN 0.796 nan 8.310 nan 0.000 0.465 66 G N 1.517 110.284 108.800 -0.055 0.000 2.511 66 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 66 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 66 G C 1.580 176.416 174.900 -0.107 0.000 1.218 66 G CA 1.134 46.211 45.100 -0.039 0.000 0.788 66 G HN 1.406 nan 8.290 nan 0.000 0.560 67 A N 0.799 123.532 122.820 -0.144 0.000 1.908 67 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 67 A C 2.710 180.120 177.584 -0.290 0.000 1.181 67 A CA 2.271 54.116 52.037 -0.320 0.000 0.627 67 A CB -1.196 17.680 19.000 -0.207 0.000 0.818 67 A HN 0.633 nan 8.150 nan 0.000 0.445 68 G N -0.214 108.553 108.800 -0.056 0.000 2.480 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 68 G C 1.657 176.583 174.900 0.042 0.000 1.200 68 G CA 1.128 46.269 45.100 0.068 0.000 0.782 68 G HN 0.562 nan 8.290 nan 0.000 0.554 69 K N 0.682 121.071 120.400 -0.018 0.000 2.147 69 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 69 K C 2.908 179.496 176.600 -0.021 0.000 1.049 69 K CA 0.815 57.103 56.287 0.001 0.000 0.936 69 K CB -0.182 32.313 32.500 -0.007 0.000 0.722 69 K HN 0.292 nan 8.250 nan 0.000 0.446 70 A N 1.151 123.900 122.820 -0.119 0.000 1.877 70 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 70 A C 1.866 179.374 177.584 -0.126 0.000 1.186 70 A CA 1.303 53.232 52.037 -0.181 0.000 0.620 70 A CB -0.556 18.229 19.000 -0.357 0.000 0.822 70 A HN 0.123 nan 8.150 nan 0.000 0.443 71 F N -0.805 119.148 119.950 0.005 0.000 2.060 71 F HA -0.066 4.461 4.527 0.000 0.000 0.295 71 F C 2.031 177.855 175.800 0.039 0.000 1.120 71 F CA 0.998 59.010 58.000 0.020 0.000 1.205 71 F CB -1.223 37.790 39.000 0.021 0.000 0.986 71 F HN 0.168 nan 8.300 nan 0.000 0.470 72 L N 0.534 121.896 121.223 0.232 0.000 2.171 72 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 72 L C 2.059 178.983 176.870 0.090 0.000 1.084 72 L CA 1.900 56.816 54.840 0.127 0.000 0.771 72 L CB -1.148 40.970 42.059 0.100 0.000 0.890 72 L HN 0.129 nan 8.230 nan 0.000 0.437 73 A N -2.238 120.635 122.820 0.087 0.000 2.302 73 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 73 A C 1.763 179.403 177.584 0.093 0.000 1.243 73 A CA 0.275 52.353 52.037 0.068 0.000 0.856 73 A CB -0.225 18.801 19.000 0.044 0.000 0.893 73 A HN 0.535 nan 8.150 nan 0.000 0.491 74 Q N -0.717 119.163 119.800 0.133 0.000 2.378 74 Q HA 0.269 4.609 4.340 -0.000 0.000 0.229 74 Q C 1.059 177.135 176.000 0.126 0.000 0.882 74 Q CA 0.203 56.104 55.803 0.164 0.000 0.936 74 Q CB -0.095 28.802 28.738 0.266 0.000 1.092 74 Q HN 0.652 nan 8.270 nan 0.000 0.535 75 L N 0.738 122.020 121.223 0.099 0.000 2.498 75 L HA 0.089 4.429 4.340 -0.000 0.000 0.159 75 L C 0.957 177.849 176.870 0.037 0.000 0.961 75 L CA 0.085 54.961 54.840 0.059 0.000 1.333 75 L CB -0.344 41.721 42.059 0.009 0.000 1.855 75 L HN 0.026 nan 8.230 nan 0.000 0.451 76 S N -2.946 112.761 115.700 0.012 0.000 2.661 76 S HA 0.306 4.776 4.470 -0.000 0.000 0.285 76 S C 0.291 174.885 174.600 -0.010 0.000 1.138 76 S CA -0.878 57.326 58.200 0.007 0.000 0.855 76 S CB 1.866 65.072 63.200 0.011 0.000 1.136 76 S HN 0.490 nan 8.310 nan 0.000 0.484 77 E N 0.766 120.960 120.200 -0.009 0.000 2.055 77 E HA -0.251 4.099 4.350 -0.000 0.000 0.209 77 E C 1.802 178.384 176.600 -0.029 0.000 1.036 77 E CA 1.864 58.253 56.400 -0.018 0.000 0.849 77 E CB -0.168 29.526 29.700 -0.011 0.000 0.767 77 E HN 0.698 nan 8.360 nan 0.000 0.461 78 E N 0.645 120.834 120.200 -0.018 0.000 2.035 78 E HA -0.283 4.067 4.350 -0.000 0.000 0.204 78 E C 2.112 178.689 176.600 -0.038 0.000 1.025 78 E CA 1.767 58.157 56.400 -0.016 0.000 0.835 78 E CB -0.214 29.486 29.700 -0.000 0.000 0.764 78 E HN 0.358 nan 8.360 nan 0.000 0.457 79 Q N -0.147 119.625 119.800 -0.047 0.000 2.156 79 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 79 Q C 2.398 178.307 176.000 -0.152 0.000 0.995 79 Q CA 2.022 57.763 55.803 -0.104 0.000 0.877 79 Q CB -0.349 28.326 28.738 -0.106 0.000 0.920 79 Q HN 0.225 nan 8.270 nan 0.000 0.416 80 V N 0.763 120.612 119.914 -0.108 0.000 2.307 80 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 80 V C 2.280 178.297 176.094 -0.129 0.000 1.045 80 V CA 2.153 64.388 62.300 -0.108 0.000 1.024 80 V CB -1.039 30.741 31.823 -0.071 0.000 0.651 80 V HN 0.408 nan 8.190 nan 0.000 0.449 81 T N -0.010 114.474 114.554 -0.116 0.000 2.699 81 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 81 T C 1.907 176.517 174.700 -0.151 0.000 1.036 81 T CA 2.103 64.107 62.100 -0.160 0.000 1.147 81 T CB -0.254 68.577 68.868 -0.063 0.000 0.862 81 T HN 0.509 nan 8.240 nan 0.000 0.446 82 K N 0.950 121.312 120.400 -0.062 0.000 2.009 82 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 82 K C 2.259 178.841 176.600 -0.029 0.000 1.049 82 K CA 1.303 57.585 56.287 -0.009 0.000 0.929 82 K CB -0.373 32.128 32.500 0.003 0.000 0.714 82 K HN 0.293 nan 8.250 nan 0.000 0.440 83 L N 1.033 122.212 121.223 -0.074 0.000 2.083 83 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 83 L C 2.625 179.441 176.870 -0.089 0.000 1.083 83 L CA 0.647 55.454 54.840 -0.056 0.000 0.752 83 L CB -0.730 41.283 42.059 -0.078 0.000 0.899 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 L N -0.213 120.902 121.223 -0.180 0.000 2.043 84 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 84 L C 2.221 178.936 176.870 -0.259 0.000 1.075 84 L CA 2.070 56.738 54.840 -0.287 0.000 0.752 84 L CB -0.516 41.262 42.059 -0.470 0.000 0.891 84 L HN 0.264 nan 8.230 nan 0.000 0.432 85 H N -2.411 116.639 119.070 -0.033 0.000 2.595 85 H HA 0.174 4.730 4.556 -0.000 0.000 0.265 85 H C 1.718 177.038 175.328 -0.013 0.000 0.953 85 H CA -0.297 55.736 56.048 -0.025 0.000 1.197 85 H CB 0.344 30.094 29.762 -0.019 0.000 1.438 85 H HN 0.156 nan 8.280 nan 0.000 0.531 86 R N 1.200 121.747 120.500 0.079 0.000 2.029 86 R HA 0.021 4.361 4.340 -0.000 0.000 0.210 86 R C 1.965 178.292 176.300 0.045 0.000 1.272 86 R CA 0.842 56.979 56.100 0.061 0.000 0.998 86 R CB -0.423 29.912 30.300 0.058 0.000 0.823 86 R HN 0.094 nan 8.270 nan 0.000 0.481 87 K N -0.199 120.223 120.400 0.037 0.000 2.032 87 K HA 0.013 4.333 4.320 -0.000 0.000 0.209 87 K C 1.213 177.822 176.600 0.016 0.000 1.048 87 K CA 1.240 57.552 56.287 0.041 0.000 0.927 87 K CB -0.521 32.016 32.500 0.061 0.000 0.712 87 K HN 0.617 nan 8.250 nan 0.000 0.441 88 G N -0.822 107.956 108.800 -0.038 0.000 2.396 88 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.254 88 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.254 88 G C -1.273 173.479 174.900 -0.246 0.000 1.248 88 G CA -0.514 44.535 45.100 -0.083 0.000 1.033 88 G HN 0.078 nan 8.290 nan 0.000 0.502 89 L N 1.003 122.067 121.223 -0.265 0.000 2.551 89 L HA 0.275 4.615 4.340 -0.000 0.000 0.248 89 L C 0.540 177.280 176.870 -0.216 0.000 1.509 89 L CA -0.803 53.742 54.840 -0.491 0.000 0.842 89 L CB 0.835 42.699 42.059 -0.324 0.000 1.087 89 L HN 0.800 nan 8.230 nan 0.000 0.512 90 H N 1.957 120.914 119.070 -0.188 0.000 2.972 90 H HA 0.180 4.736 4.556 -0.000 0.000 0.343 90 H C -0.296 174.890 175.328 -0.236 0.000 1.054 90 H CA 0.363 56.278 56.048 -0.221 0.000 1.412 90 H CB 1.536 31.087 29.762 -0.353 0.000 1.385 90 H HN 0.487 nan 8.280 nan 0.000 0.600 91 A N 6.098 128.636 122.820 -0.469 0.000 2.341 91 A HA 0.239 4.559 4.320 -0.000 0.000 0.326 91 A C -0.262 177.244 177.584 -0.130 0.000 1.402 91 A CA -0.648 51.273 52.037 -0.193 0.000 0.957 91 A CB -0.211 18.697 19.000 -0.153 0.000 1.151 91 A HN 0.767 nan 8.150 nan 0.000 0.533 92 Y N 2.045 122.495 120.300 0.250 0.000 2.243 92 Y HA 0.036 4.586 4.550 0.000 0.000 0.293 92 Y C 1.828 177.796 175.900 0.112 0.000 1.124 92 Y CA 1.666 59.904 58.100 0.230 0.000 1.159 92 Y CB 0.084 38.658 38.460 0.189 0.000 1.008 92 Y HN 0.662 nan 8.280 nan 0.000 0.527 93 T N -3.400 111.261 114.554 0.179 0.000 2.883 93 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 93 T C 0.502 175.191 174.700 -0.018 0.000 1.117 93 T CA -0.328 61.799 62.100 0.045 0.000 1.006 93 T CB 1.269 70.097 68.868 -0.066 0.000 1.191 93 T HN 0.413 nan 8.240 nan 0.000 0.508 94 H N 0.723 119.819 119.070 0.044 0.000 2.489 94 H HA 0.177 4.733 4.556 -0.000 0.000 0.295 94 H C 1.814 177.156 175.328 0.024 0.000 1.082 94 H CA 1.576 57.639 56.048 0.025 0.000 1.295 94 H CB -0.562 29.210 29.762 0.016 0.000 1.380 94 H HN 0.722 nan 8.280 nan 0.000 0.548 95 A N 0.609 123.102 122.820 -0.545 0.000 2.208 95 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 95 A C 1.010 178.533 177.584 -0.101 0.000 1.161 95 A CA 0.440 52.297 52.037 -0.300 0.000 0.782 95 A CB -0.549 18.207 19.000 -0.406 0.000 0.816 95 A HN 0.463 nan 8.150 nan 0.000 0.477 96 T N 1.462 115.992 114.554 -0.039 0.000 2.888 96 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 96 T C 0.068 174.811 174.700 0.072 0.000 1.001 96 T CA 0.050 62.176 62.100 0.045 0.000 1.147 96 T CB 0.451 69.388 68.868 0.113 0.000 0.931 96 T HN 0.241 nan 8.240 nan 0.000 0.541 97 L N 4.196 125.476 121.223 0.096 0.000 2.342 97 L HA 0.205 4.545 4.340 -0.000 0.000 0.285 97 L C 1.350 178.295 176.870 0.125 0.000 1.095 97 L CA -0.494 54.414 54.840 0.113 0.000 0.843 97 L CB 0.245 42.370 42.059 0.109 0.000 1.201 97 L HN 0.607 nan 8.230 nan 0.000 0.445 98 V N -0.807 119.157 119.914 0.084 0.000 3.621 98 V HA 0.134 4.254 4.120 -0.000 0.000 0.285 98 V C 0.918 177.012 176.094 -0.001 0.000 1.346 98 V CA -0.092 62.222 62.300 0.024 0.000 1.104 98 V CB 0.718 32.539 31.823 -0.003 0.000 0.913 98 V HN 0.652 nan 8.190 nan 0.000 0.432 99 S N 1.453 117.170 115.700 0.028 0.000 2.423 99 S HA 0.499 4.968 4.470 -0.000 0.000 0.317 99 S C -1.237 173.330 174.600 -0.056 0.000 1.065 99 S CA -1.098 57.079 58.200 -0.038 0.000 1.111 99 S CB 1.334 64.478 63.200 -0.093 0.000 0.968 99 S HN 0.224 nan 8.310 nan 0.000 0.474 100 P HA -0.183 nan 4.420 nan 0.000 0.218 100 P C 1.431 178.694 177.300 -0.062 0.000 1.150 100 P CA 0.978 64.039 63.100 -0.066 0.000 0.841 100 P CB 0.040 31.694 31.700 -0.077 0.000 0.784 101 V N -0.644 119.200 119.914 -0.118 0.000 2.216 101 V HA -0.286 3.834 4.120 -0.000 0.000 0.243 101 V C 2.366 178.428 176.094 -0.053 0.000 1.044 101 V CA 2.116 64.335 62.300 -0.134 0.000 0.995 101 V CB -1.545 30.115 31.823 -0.271 0.000 0.633 101 V HN 0.185 nan 8.190 nan 0.000 0.446 102 H N -0.270 118.802 119.070 0.003 0.000 2.319 102 H HA -0.167 4.389 4.556 0.000 0.000 0.297 102 H C 2.165 177.498 175.328 0.009 0.000 1.097 102 H CA 2.032 58.084 56.048 0.008 0.000 1.285 102 H CB -0.733 29.036 29.762 0.011 0.000 1.368 102 H HN 0.320 nan 8.280 nan 0.000 0.495 103 L N 1.590 122.890 121.223 0.128 0.000 1.990 103 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 103 L C 2.077 178.979 176.870 0.053 0.000 1.072 103 L CA 1.936 56.824 54.840 0.079 0.000 0.755 103 L CB -0.697 41.397 42.059 0.057 0.000 0.889 103 L HN 0.022 nan 8.230 nan 0.000 0.432 104 K N -0.607 119.812 120.400 0.033 0.000 2.113 104 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 104 K C 2.107 178.725 176.600 0.030 0.000 1.047 104 K CA 1.860 58.160 56.287 0.021 0.000 0.928 104 K CB -0.197 32.305 32.500 0.004 0.000 0.716 104 K HN 0.472 nan 8.250 nan 0.000 0.446 105 E N 1.050 121.278 120.200 0.047 0.000 2.047 105 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 105 E C 1.847 178.469 176.600 0.037 0.000 0.987 105 E CA 1.431 57.860 56.400 0.048 0.000 0.799 105 E CB -0.026 29.721 29.700 0.078 0.000 0.752 105 E HN 0.208 nan 8.360 nan 0.000 0.449 106 D N -0.080 120.346 120.400 0.044 0.000 2.117 106 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 106 D C 2.076 178.386 176.300 0.016 0.000 0.987 106 D CA 0.948 54.966 54.000 0.030 0.000 0.829 106 D CB 0.008 40.828 40.800 0.034 0.000 0.961 106 D HN 0.257 nan 8.370 nan 0.000 0.460 107 L N 0.669 121.906 121.223 0.022 0.000 2.079 107 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 107 L C 2.789 179.664 176.870 0.008 0.000 1.081 107 L CA 1.237 56.088 54.840 0.017 0.000 0.752 107 L CB -0.469 41.605 42.059 0.025 0.000 0.896 107 L HN 0.048 nan 8.230 nan 0.000 0.433 108 A N -0.906 121.919 122.820 0.009 0.000 1.898 108 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 108 A C 2.209 179.786 177.584 -0.012 0.000 1.181 108 A CA 1.120 53.159 52.037 0.003 0.000 0.620 108 A CB -0.326 18.679 19.000 0.009 0.000 0.819 108 A HN 0.385 nan 8.150 nan 0.000 0.442 109 Q N -0.402 119.388 119.800 -0.017 0.000 2.167 109 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 109 Q C 2.137 178.081 176.000 -0.094 0.000 0.970 109 Q CA 1.835 57.612 55.803 -0.043 0.000 0.855 109 Q CB -0.794 27.928 28.738 -0.027 0.000 0.911 109 Q HN 0.691 nan 8.270 nan 0.000 0.438 110 T N 1.002 115.510 114.554 -0.077 0.000 2.674 110 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 110 T C 1.901 176.542 174.700 -0.099 0.000 1.039 110 T CA 1.154 63.186 62.100 -0.114 0.000 1.150 110 T CB -0.101 68.737 68.868 -0.049 0.000 0.864 110 T HN 0.296 nan 8.240 nan 0.000 0.427 111 R N 0.884 121.360 120.500 -0.040 0.000 2.083 111 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 111 R C 2.616 178.898 176.300 -0.029 0.000 1.137 111 R CA 1.386 57.478 56.100 -0.012 0.000 0.951 111 R CB -0.240 30.065 30.300 0.007 0.000 0.851 111 R HN 0.310 nan 8.270 nan 0.000 0.434 112 K N 0.841 121.216 120.400 -0.042 0.000 2.044 112 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 112 K C 2.218 178.783 176.600 -0.059 0.000 1.049 112 K CA 2.004 58.266 56.287 -0.041 0.000 0.927 112 K CB -0.007 32.470 32.500 -0.037 0.000 0.713 112 K HN 0.204 nan 8.250 nan 0.000 0.443 113 R N -1.456 118.960 120.500 -0.140 0.000 2.200 113 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 113 R C 1.324 177.558 176.300 -0.111 0.000 1.033 113 R CA 1.081 57.073 56.100 -0.182 0.000 1.000 113 R CB 0.227 30.239 30.300 -0.480 0.000 0.906 113 R HN 0.322 nan 8.270 nan 0.000 0.462 114 G N 0.672 109.407 108.800 -0.110 0.000 2.241 114 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 114 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 114 G C -0.046 174.894 174.900 0.067 0.000 0.998 114 G CA 0.449 45.560 45.100 0.019 0.000 0.621 114 G HN 0.592 nan 8.290 nan 0.000 0.519 115 Y N 1.347 121.662 120.300 0.024 0.000 2.446 115 Y HA 0.812 5.362 4.550 0.000 0.000 0.345 115 Y C 0.198 176.121 175.900 0.037 0.000 0.984 115 Y CA -1.162 56.948 58.100 0.016 0.000 1.058 115 Y CB 1.215 39.680 38.460 0.007 0.000 1.220 115 Y HN 0.515 nan 8.280 nan 0.000 0.455 116 S N 2.825 118.617 115.700 0.152 0.000 2.652 116 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 116 S C -1.249 173.561 174.600 0.350 0.000 1.243 116 S CA -0.515 57.760 58.200 0.124 0.000 0.999 116 S CB 1.536 64.761 63.200 0.042 0.000 0.973 116 S HN 0.735 nan 8.310 nan 0.000 0.544 117 F N 1.665 121.660 119.950 0.075 0.000 2.671 117 F HA 0.411 4.938 4.527 -0.000 0.000 0.332 117 F C -1.492 174.337 175.800 0.047 0.000 1.189 117 F CA -1.586 56.480 58.000 0.109 0.000 0.988 117 F CB 1.558 40.657 39.000 0.165 0.000 1.258 117 F HN 0.752 nan 8.300 nan 0.000 0.471 118 D N 4.301 124.596 120.400 -0.175 0.000 2.467 118 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 118 D C -0.984 174.973 176.300 -0.572 0.000 1.103 118 D CA -0.023 53.794 54.000 -0.306 0.000 0.886 118 D CB 0.484 41.216 40.800 -0.114 0.000 1.025 118 D HN 0.378 nan 8.370 nan 0.000 0.514 119 D N 3.788 123.686 120.400 -0.836 0.000 2.524 119 D HA 0.100 4.740 4.640 -0.000 0.000 0.222 119 D C -0.200 175.908 176.300 -0.320 0.000 1.142 119 D CA -0.061 53.501 54.000 -0.731 0.000 0.973 119 D CB -0.166 40.144 40.800 -0.816 0.000 1.025 119 D HN 0.551 nan 8.370 nan 0.000 0.519 120 E N 1.412 121.489 120.200 -0.205 0.000 2.586 120 E HA -0.264 4.086 4.350 -0.000 0.000 0.259 120 E C 0.379 176.895 176.600 -0.139 0.000 1.107 120 E CA 0.483 56.800 56.400 -0.137 0.000 0.754 120 E CB -0.639 28.986 29.700 -0.126 0.000 1.335 120 E HN 0.625 nan 8.360 nan 0.000 0.411 121 E N -1.172 118.955 120.200 -0.122 0.000 2.318 121 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 121 E C 1.699 178.318 176.600 0.033 0.000 0.998 121 E CA 0.534 56.891 56.400 -0.072 0.000 0.859 121 E CB 0.115 29.755 29.700 -0.099 0.000 0.812 121 E HN 0.468 nan 8.360 nan 0.000 0.492 122 H N -0.725 118.274 119.070 -0.118 0.000 2.451 122 H HA 0.374 4.930 4.556 0.000 0.000 0.294 122 H C -0.078 175.179 175.328 -0.119 0.000 1.028 122 H CA 0.368 56.301 56.048 -0.190 0.000 1.349 122 H CB 0.631 30.235 29.762 -0.262 0.000 1.444 122 H HN 0.089 nan 8.280 nan 0.000 0.538 123 A N 0.551 123.381 122.820 0.016 0.000 2.574 123 A HA 0.384 4.704 4.320 -0.000 0.000 0.297 123 A C -1.333 176.228 177.584 -0.037 0.000 1.062 123 A CA -0.729 51.284 52.037 -0.039 0.000 0.686 123 A CB 0.905 19.814 19.000 -0.152 0.000 1.285 123 A HN 0.211 nan 8.150 nan 0.000 0.403 124 L N 1.491 122.702 121.223 -0.019 0.000 2.485 124 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 124 L C 1.635 178.493 176.870 -0.020 0.000 1.207 124 L CA 1.687 56.516 54.840 -0.017 0.000 0.855 124 L CB 0.513 42.583 42.059 0.018 0.000 1.114 124 L HN 1.616 nan 8.230 nan 0.000 0.485 125 G N 2.656 111.446 108.800 -0.017 0.000 2.184 125 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 125 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 125 G C -0.445 174.442 174.900 -0.021 0.000 0.975 125 G CA 0.330 45.422 45.100 -0.014 0.000 0.642 125 G HN 0.453 nan 8.290 nan 0.000 0.536 126 L N 0.577 121.780 121.223 -0.035 0.000 2.322 126 L HA 0.881 5.221 4.340 -0.000 0.000 0.281 126 L C 0.114 176.970 176.870 -0.022 0.000 1.014 126 L CA -1.154 53.667 54.840 -0.031 0.000 0.815 126 L CB 1.203 43.226 42.059 -0.060 0.000 1.247 126 L HN 0.194 nan 8.230 nan 0.000 0.421 127 R N 3.851 124.365 120.500 0.023 0.000 2.670 127 R HA 0.740 5.080 4.340 -0.000 0.000 0.289 127 R C -1.618 174.755 176.300 0.122 0.000 0.965 127 R CA -0.650 55.493 56.100 0.071 0.000 0.899 127 R CB 1.920 32.328 30.300 0.180 0.000 1.173 127 R HN 0.750 nan 8.270 nan 0.000 0.456 128 C N 3.792 123.180 119.300 0.147 0.000 2.686 128 C HA 0.661 5.121 4.460 -0.000 0.000 0.318 128 C C -1.795 173.351 174.990 0.261 0.000 1.160 128 C CA -0.626 58.485 59.018 0.155 0.000 1.396 128 C CB 0.861 28.639 27.740 0.063 0.000 1.924 128 C HN 0.683 nan 8.230 nan 0.000 0.471 129 L N 4.800 126.151 121.223 0.213 0.000 2.365 129 L HA 0.918 5.258 4.340 -0.000 0.000 0.273 129 L C 0.181 177.109 176.870 0.097 0.000 1.000 129 L CA 0.067 55.041 54.840 0.223 0.000 0.819 129 L CB 1.752 43.907 42.059 0.160 0.000 1.284 129 L HN 0.959 nan 8.230 nan 0.000 0.418 130 A N 1.988 124.862 122.820 0.089 0.000 2.549 130 A HA 0.991 5.311 4.320 -0.000 0.000 0.297 130 A C -1.388 176.181 177.584 -0.025 0.000 1.061 130 A CA -0.214 51.810 52.037 -0.021 0.000 0.690 130 A CB 1.770 20.706 19.000 -0.107 0.000 1.287 130 A HN 0.815 nan 8.150 nan 0.000 0.402 131 A N 0.344 123.119 122.820 -0.075 0.000 2.413 131 A HA 0.690 5.010 4.320 -0.000 0.000 0.307 131 A C -0.143 177.331 177.584 -0.183 0.000 1.087 131 A CA -0.442 51.556 52.037 -0.065 0.000 0.750 131 A CB 0.690 19.696 19.000 0.010 0.000 1.296 131 A HN 1.231 nan 8.150 nan 0.000 0.423 132 C N 0.474 119.655 119.300 -0.199 0.000 2.580 132 C HA 0.561 5.021 4.460 -0.000 0.000 0.371 132 C C 0.253 174.976 174.990 -0.444 0.000 1.308 132 C CA 0.037 58.821 59.018 -0.390 0.000 2.428 132 C CB -0.482 26.967 27.740 -0.486 0.000 2.529 132 C HN 0.593 nan 8.230 nan 0.000 0.657 133 I N 1.337 121.548 120.570 -0.599 0.000 2.498 133 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 133 I C -0.950 174.881 176.117 -0.477 0.000 1.032 133 I CA -0.074 60.965 61.300 -0.436 0.000 1.073 133 I CB 1.164 38.926 38.000 -0.397 0.000 1.251 133 I HN 0.422 nan 8.210 nan 0.000 0.426 134 F N 3.100 123.188 119.950 0.230 0.000 2.522 134 F HA 0.357 4.884 4.527 -0.000 0.000 0.324 134 F C 0.472 176.493 175.800 0.368 0.000 1.077 134 F CA -0.809 57.392 58.000 0.335 0.000 0.944 134 F CB 1.109 40.233 39.000 0.208 0.000 1.175 134 F HN 0.474 nan 8.300 nan 0.000 0.468 135 D N 0.114 120.772 120.400 0.429 0.000 2.376 135 D HA 0.042 4.682 4.640 -0.000 0.000 0.268 135 D C 0.822 177.363 176.300 0.402 0.000 1.252 135 D CA -0.284 53.943 54.000 0.378 0.000 1.041 135 D CB 0.115 40.919 40.800 0.007 0.000 1.109 135 D HN 0.595 nan 8.370 nan 0.000 0.552 136 E N -1.075 119.321 120.200 0.326 0.000 2.511 136 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 136 E C 0.132 176.955 176.600 0.370 0.000 1.066 136 E CA 0.633 57.199 56.400 0.277 0.000 0.871 136 E CB -0.422 29.383 29.700 0.176 0.000 0.863 136 E HN 0.469 nan 8.360 nan 0.000 0.520 137 H N 0.799 119.913 119.070 0.073 0.000 2.662 137 H HA 0.362 4.918 4.556 -0.000 0.000 0.268 137 H C -0.430 174.931 175.328 0.055 0.000 1.152 137 H CA -0.573 55.498 56.048 0.040 0.000 1.072 137 H CB 0.316 30.085 29.762 0.013 0.000 1.660 137 H HN 0.018 nan 8.280 nan 0.000 0.584 138 R N 1.719 122.342 120.500 0.205 0.000 3.022 138 R HA -0.148 4.192 4.340 -0.000 0.000 0.248 138 R C -1.006 175.416 176.300 0.204 0.000 0.874 138 R CA 0.507 56.696 56.100 0.148 0.000 0.626 138 R CB -1.011 29.231 30.300 -0.097 0.000 1.255 138 R HN 0.326 nan 8.270 nan 0.000 0.496 139 E N 1.104 121.571 120.200 0.446 0.000 2.238 139 E HA 0.330 4.680 4.350 -0.000 0.000 0.267 139 E C -2.384 174.632 176.600 0.693 0.000 0.887 139 E CA -2.375 54.294 56.400 0.448 0.000 0.769 139 E CB 1.829 31.653 29.700 0.207 0.000 1.187 139 E HN 0.053 nan 8.360 nan 0.000 0.416 140 P HA 0.150 nan 4.420 nan 0.000 0.281 140 P C -0.243 177.245 177.300 0.313 0.000 1.286 140 P CA 0.018 63.298 63.100 0.300 0.000 0.772 140 P CB -0.102 31.820 31.700 0.370 0.000 0.862 141 F N 1.610 121.530 119.950 -0.050 0.000 2.912 141 F HA 0.669 5.196 4.527 0.000 0.000 0.357 141 F C -0.051 175.711 175.800 -0.063 0.000 1.003 141 F CA -0.468 57.473 58.000 -0.098 0.000 1.132 141 F CB 0.351 39.309 39.000 -0.070 0.000 1.055 141 F HN 0.290 nan 8.300 nan 0.000 0.572 142 A N 1.279 123.727 122.820 -0.619 0.000 2.532 142 A HA 0.937 5.257 4.320 -0.000 0.000 0.290 142 A C -1.269 176.243 177.584 -0.120 0.000 1.143 142 A CA -0.455 51.326 52.037 -0.427 0.000 0.728 142 A CB 1.360 19.785 19.000 -0.957 0.000 1.317 142 A HN 0.901 nan 8.150 nan 0.000 0.414 143 A N 0.237 122.972 122.820 -0.142 0.000 2.513 143 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 143 A C -1.144 176.305 177.584 -0.224 0.000 1.052 143 A CA -0.192 51.651 52.037 -0.324 0.000 0.714 143 A CB 0.659 19.203 19.000 -0.762 0.000 1.279 143 A HN 1.406 nan 8.150 nan 0.000 0.397 144 I N 1.933 122.386 120.570 -0.196 0.000 2.577 144 I HA 0.777 4.947 4.170 -0.000 0.000 0.305 144 I C 0.253 176.296 176.117 -0.123 0.000 0.986 144 I CA 0.080 61.296 61.300 -0.140 0.000 1.189 144 I CB 1.861 39.791 38.000 -0.117 0.000 1.355 144 I HN 0.976 nan 8.210 nan 0.000 0.476 145 S N 6.877 122.517 115.700 -0.099 0.000 2.596 145 S HA 0.621 5.090 4.470 -0.000 0.000 0.270 145 S C -1.302 173.253 174.600 -0.074 0.000 1.155 145 S CA -0.902 57.253 58.200 -0.075 0.000 0.827 145 S CB 1.733 64.896 63.200 -0.063 0.000 1.130 145 S HN 0.394 nan 8.310 nan 0.000 0.467 146 I N 1.889 122.424 120.570 -0.058 0.000 2.465 146 I HA 0.603 4.773 4.170 -0.000 0.000 0.291 146 I C -0.480 175.638 176.117 0.003 0.000 1.014 146 I CA -0.409 60.844 61.300 -0.077 0.000 1.093 146 I CB 1.612 39.508 38.000 -0.175 0.000 1.267 146 I HN 0.803 nan 8.210 nan 0.000 0.431 147 S N 3.377 119.079 115.700 0.004 0.000 2.547 147 S HA 0.924 5.394 4.470 -0.000 0.000 0.281 147 S C -0.062 174.563 174.600 0.042 0.000 1.118 147 S CA -0.687 57.534 58.200 0.035 0.000 0.947 147 S CB 2.632 65.836 63.200 0.007 0.000 1.053 147 S HN 1.003 nan 8.310 nan 0.000 0.482 148 G N 2.021 110.860 108.800 0.065 0.000 2.550 148 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 148 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 148 G C -3.566 171.354 174.900 0.033 0.000 1.402 148 G CA -1.018 44.111 45.100 0.048 0.000 0.784 148 G HN 0.419 nan 8.290 nan 0.000 0.482 149 P HA 0.191 nan 4.420 nan 0.000 0.275 149 P C 1.360 178.658 177.300 -0.003 0.000 1.227 149 P CA -0.449 62.644 63.100 -0.012 0.000 0.781 149 P CB 1.254 32.933 31.700 -0.036 0.000 0.906 150 I N 1.426 121.997 120.570 0.001 0.000 2.700 150 I HA -0.164 4.006 4.170 -0.000 0.000 0.261 150 I C 1.532 177.638 176.117 -0.018 0.000 1.219 150 I CA 1.873 63.176 61.300 0.005 0.000 1.463 150 I CB -2.355 35.654 38.000 0.014 0.000 1.092 150 I HN 0.311 nan 8.210 nan 0.000 0.452 151 S N 1.242 116.926 115.700 -0.026 0.000 2.469 151 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 151 S C 1.973 176.541 174.600 -0.053 0.000 0.998 151 S CA 0.687 58.866 58.200 -0.036 0.000 0.957 151 S CB -0.298 62.880 63.200 -0.037 0.000 0.764 151 S HN 0.658 nan 8.310 nan 0.000 0.514 152 R N -0.224 120.239 120.500 -0.062 0.000 2.310 152 R HA 0.435 4.775 4.340 -0.000 0.000 0.199 152 R C 0.216 176.474 176.300 -0.070 0.000 0.891 152 R CA 0.199 56.258 56.100 -0.069 0.000 1.060 152 R CB 0.234 30.465 30.300 -0.116 0.000 1.188 152 R HN 0.392 nan 8.270 nan 0.000 0.607 153 I N 3.710 124.245 120.570 -0.058 0.000 2.206 153 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 153 I C 0.169 176.186 176.117 -0.167 0.000 1.156 153 I CA -0.211 60.986 61.300 -0.171 0.000 1.356 153 I CB 0.256 38.253 38.000 -0.004 0.000 1.494 153 I HN 0.102 nan 8.210 nan 0.000 0.601 154 T N -1.291 113.146 114.554 -0.196 0.000 2.899 154 T HA 0.116 4.466 4.350 -0.000 0.000 0.295 154 T C 0.887 175.495 174.700 -0.153 0.000 1.033 154 T CA -0.628 61.393 62.100 -0.131 0.000 1.084 154 T CB 1.423 70.226 68.868 -0.108 0.000 0.979 154 T HN 0.345 nan 8.240 nan 0.000 0.532 155 D N 1.061 121.414 120.400 -0.079 0.000 2.218 155 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 155 D C 1.617 177.840 176.300 -0.128 0.000 1.007 155 D CA 1.871 55.827 54.000 -0.073 0.000 0.879 155 D CB -0.131 40.656 40.800 -0.022 0.000 0.918 155 D HN 0.869 nan 8.370 nan 0.000 0.449 156 D N -0.545 119.778 120.400 -0.127 0.000 2.324 156 D HA -0.034 4.606 4.640 -0.000 0.000 0.235 156 D C 1.028 177.216 176.300 -0.188 0.000 1.095 156 D CA 0.139 54.062 54.000 -0.130 0.000 0.871 156 D CB 0.072 40.818 40.800 -0.091 0.000 0.906 156 D HN 0.205 nan 8.370 nan 0.000 0.522 157 R N -0.456 119.867 120.500 -0.295 0.000 2.521 157 R HA 0.174 4.514 4.340 -0.000 0.000 0.289 157 R C 1.918 177.879 176.300 -0.566 0.000 0.936 157 R CA -0.072 55.759 56.100 -0.448 0.000 1.089 157 R CB 0.748 30.665 30.300 -0.638 0.000 1.348 157 R HN -0.050 nan 8.270 nan 0.000 0.536 158 V N 1.259 120.892 119.914 -0.467 0.000 2.219 158 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 158 V C 2.539 178.361 176.094 -0.454 0.000 1.053 158 V CA 2.717 64.710 62.300 -0.510 0.000 1.009 158 V CB -0.919 30.535 31.823 -0.616 0.000 0.636 158 V HN 0.477 nan 8.190 nan 0.000 0.445 159 T N -1.063 113.287 114.554 -0.340 0.000 2.803 159 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 159 T C 1.718 176.264 174.700 -0.257 0.000 1.052 159 T CA 1.768 63.686 62.100 -0.303 0.000 1.136 159 T CB -0.416 68.384 68.868 -0.114 0.000 0.864 159 T HN 0.487 nan 8.240 nan 0.000 0.467 160 E N 1.047 121.144 120.200 -0.172 0.000 2.058 160 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 160 E C 1.775 178.412 176.600 0.062 0.000 0.997 160 E CA 1.443 57.811 56.400 -0.054 0.000 0.801 160 E CB -0.786 28.887 29.700 -0.044 0.000 0.746 160 E HN 0.744 nan 8.360 nan 0.000 0.450 161 F N -0.507 119.296 119.950 -0.245 0.000 2.206 161 F HA 0.047 4.573 4.527 -0.000 0.000 0.298 161 F C 2.276 177.875 175.800 -0.336 0.000 1.090 161 F CA 0.309 58.170 58.000 -0.231 0.000 1.323 161 F CB -0.223 38.658 39.000 -0.198 0.000 1.028 161 F HN 0.251 nan 8.300 nan 0.000 0.492 162 G N 0.219 108.770 108.800 -0.416 0.000 2.450 162 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 162 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 162 G C 0.927 175.573 174.900 -0.422 0.000 1.130 162 G CA 0.620 45.166 45.100 -0.925 0.000 0.760 162 G HN 0.375 nan 8.290 nan 0.000 0.557 166 I N 1.680 122.252 120.570 0.004 0.000 2.163 166 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 166 I C 2.549 178.683 176.117 0.028 0.000 1.081 166 I CA 2.617 63.944 61.300 0.045 0.000 1.353 166 I CB -0.763 37.281 38.000 0.073 0.000 1.054 166 I HN 0.521 nan 8.210 nan 0.000 0.407 167 K N 1.446 121.852 120.400 0.009 0.000 2.001 167 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 167 K C 2.242 178.843 176.600 0.002 0.000 1.050 167 K CA 2.043 58.334 56.287 0.008 0.000 0.934 167 K CB -0.141 32.356 32.500 -0.005 0.000 0.718 167 K HN 0.215 nan 8.250 nan 0.000 0.443 168 A N 1.142 123.949 122.820 -0.021 0.000 1.892 168 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 168 A C 2.412 179.984 177.584 -0.019 0.000 1.188 168 A CA 2.427 54.446 52.037 -0.030 0.000 0.631 168 A CB -1.144 17.820 19.000 -0.059 0.000 0.822 168 A HN 0.583 nan 8.150 nan 0.000 0.447 169 A N -0.518 122.290 122.820 -0.020 0.000 1.908 169 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 169 A C 2.133 179.733 177.584 0.027 0.000 1.181 169 A CA 1.983 54.008 52.037 -0.021 0.000 0.627 169 A CB -0.454 18.532 19.000 -0.024 0.000 0.818 169 A HN 0.594 nan 8.150 nan 0.000 0.445 170 K N -0.443 119.987 120.400 0.051 0.000 2.025 170 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 170 K C 1.795 178.439 176.600 0.072 0.000 1.049 170 K CA 1.446 57.781 56.287 0.080 0.000 0.933 170 K CB -0.219 32.325 32.500 0.073 0.000 0.714 170 K HN 0.569 nan 8.250 nan 0.000 0.438 171 E N 0.586 120.814 120.200 0.046 0.000 2.463 171 E HA -0.136 4.213 4.350 -0.000 0.000 0.201 171 E C 1.632 178.266 176.600 0.057 0.000 1.045 171 E CA 0.556 56.983 56.400 0.045 0.000 0.872 171 E CB 0.159 29.873 29.700 0.024 0.000 0.797 171 E HN 0.092 nan 8.360 nan 0.000 0.538 172 V N -0.260 119.687 119.914 0.055 0.000 2.521 172 V HA -0.124 3.996 4.120 -0.000 0.000 0.239 172 V C 2.198 178.369 176.094 0.128 0.000 1.053 172 V CA 1.378 63.715 62.300 0.063 0.000 1.073 172 V CB -0.167 31.655 31.823 -0.002 0.000 0.746 172 V HN 0.192 nan 8.190 nan 0.000 0.476 173 T N 0.767 115.399 114.554 0.129 0.000 2.737 173 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 173 T C 1.823 176.674 174.700 0.252 0.000 1.040 173 T CA 1.705 63.937 62.100 0.219 0.000 1.142 173 T CB -0.265 68.742 68.868 0.232 0.000 0.861 173 T HN 0.190 nan 8.240 nan 0.000 0.456 174 L N 0.431 121.759 121.223 0.174 0.000 1.961 174 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 174 L C 2.986 179.945 176.870 0.149 0.000 1.075 174 L CA 1.354 56.280 54.840 0.143 0.000 0.749 174 L CB -0.673 41.445 42.059 0.098 0.000 0.890 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 A N -1.057 121.845 122.820 0.136 0.000 1.997 175 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 175 A C 2.166 179.859 177.584 0.182 0.000 1.172 175 A CA 1.972 54.086 52.037 0.129 0.000 0.645 175 A CB -1.043 18.023 19.000 0.111 0.000 0.813 175 A HN 0.581 nan 8.150 nan 0.000 0.454 176 Y N 0.706 121.063 120.300 0.094 0.000 2.314 176 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 176 Y C 2.307 178.267 175.900 0.101 0.000 1.129 176 Y CA 0.887 59.057 58.100 0.116 0.000 1.201 176 Y CB -0.732 37.834 38.460 0.176 0.000 0.999 176 Y HN 0.219 nan 8.280 nan 0.000 0.541 177 G N -0.007 108.867 108.800 0.124 0.000 2.511 177 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 177 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 177 G C 1.139 176.005 174.900 -0.056 0.000 1.218 177 G CA 0.611 45.717 45.100 0.009 0.000 0.788 177 G HN 0.629 nan 8.290 nan 0.000 0.560 178 G N 0.000 108.798 108.800 -0.004 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925