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_A DATA FIRST_RESID 1 DATA SEQUENCE GHXSRNLLAI VHPILRNLXE ESGETVNXAV LDQSDHEAII IDQVQCTHLX DATA SEQUENCE RXSAPIGGKL PXHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAXVIKAAK EVTLAYGG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.623 174.900 -0.461 0.000 0.946 1 G CA 0.000 44.796 45.100 -0.507 0.000 0.502 5 R N 3.467 123.933 120.500 -0.056 0.000 2.159 5 R HA -0.013 4.325 4.340 -0.003 0.000 0.237 5 R C 1.782 178.082 176.300 0.000 0.000 1.131 5 R CA 2.637 58.726 56.100 -0.017 0.000 0.982 5 R CB -0.788 29.502 30.300 -0.017 0.000 0.868 5 R HN 0.731 nan 8.270 nan 0.000 0.453 6 N N -0.502 118.198 118.700 -0.001 0.000 2.080 6 N HA -0.163 4.575 4.740 -0.003 0.000 0.189 6 N C 1.641 177.175 175.510 0.041 0.000 1.036 6 N CA 1.181 54.240 53.050 0.015 0.000 0.846 6 N CB -0.107 38.388 38.487 0.013 0.000 1.015 6 N HN 0.247 nan 8.380 nan 0.000 0.423 7 L N 1.860 123.120 121.223 0.062 0.000 2.043 7 L HA -0.158 4.181 4.340 -0.003 0.000 0.212 7 L C 2.121 179.062 176.870 0.118 0.000 1.075 7 L CA 1.373 56.287 54.840 0.123 0.000 0.752 7 L CB -1.080 41.108 42.059 0.215 0.000 0.891 7 L HN 0.369 nan 8.230 nan 0.000 0.432 8 L N -0.024 121.254 121.223 0.091 0.000 2.042 8 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 8 L C 2.787 179.721 176.870 0.108 0.000 1.076 8 L CA 1.453 56.352 54.840 0.098 0.000 0.749 8 L CB -0.601 41.503 42.059 0.075 0.000 0.893 8 L HN 0.371 nan 8.230 nan 0.000 0.432 9 A N -0.298 122.560 122.820 0.063 0.000 1.972 9 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 9 A C 2.087 179.718 177.584 0.077 0.000 1.169 9 A CA 1.245 53.308 52.037 0.043 0.000 0.635 9 A CB -0.427 18.577 19.000 0.005 0.000 0.810 9 A HN 0.317 nan 8.150 nan 0.000 0.446 10 I N -0.360 120.258 120.570 0.080 0.000 2.286 10 I HA -0.122 4.046 4.170 -0.003 0.000 0.245 10 I C 2.291 178.465 176.117 0.096 0.000 1.104 10 I CA 1.150 62.498 61.300 0.080 0.000 1.397 10 I CB -1.070 36.977 38.000 0.078 0.000 1.072 10 I HN 0.144 nan 8.210 nan 0.000 0.417 11 V N -0.197 119.784 119.914 0.113 0.000 2.951 11 V HA -0.182 3.936 4.120 -0.003 0.000 0.255 11 V C 2.384 178.531 176.094 0.089 0.000 1.088 11 V CA 0.904 63.261 62.300 0.096 0.000 1.109 11 V CB -0.983 30.897 31.823 0.096 0.000 0.724 11 V HN 0.379 nan 8.190 nan 0.000 0.471 12 H N 1.464 120.549 119.070 0.024 0.000 2.362 12 H HA -0.185 4.369 4.556 -0.003 0.000 0.294 12 H C -0.268 175.065 175.328 0.008 0.000 1.113 12 H CA 2.745 58.802 56.048 0.014 0.000 1.253 12 H CB -1.107 28.662 29.762 0.012 0.000 1.363 12 H HN 0.333 nan 8.280 nan 0.000 0.494 13 P HA -0.184 nan 4.420 nan 0.000 0.218 13 P C 1.307 178.587 177.300 -0.033 0.000 1.146 13 P CA 1.285 64.401 63.100 0.025 0.000 0.813 13 P CB 0.028 31.756 31.700 0.047 0.000 0.778 14 I N -1.448 119.101 120.570 -0.035 0.000 2.233 14 I HA -0.149 4.019 4.170 -0.003 0.000 0.243 14 I C 2.248 178.311 176.117 -0.091 0.000 1.093 14 I CA 1.428 62.700 61.300 -0.048 0.000 1.380 14 I CB -1.355 36.629 38.000 -0.027 0.000 1.067 14 I HN -0.003 nan 8.210 nan 0.000 0.413 15 L N -0.132 121.005 121.223 -0.143 0.000 2.083 15 L HA -0.167 4.172 4.340 -0.003 0.000 0.209 15 L C 2.803 179.562 176.870 -0.185 0.000 1.083 15 L CA 1.100 55.833 54.840 -0.179 0.000 0.752 15 L CB -0.744 41.165 42.059 -0.250 0.000 0.899 15 L HN 0.207 nan 8.230 nan 0.000 0.433 16 R N 0.440 120.807 120.500 -0.221 0.000 2.081 16 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 16 R C 2.044 178.293 176.300 -0.086 0.000 1.131 16 R CA 1.418 57.434 56.100 -0.141 0.000 0.960 16 R CB -0.515 29.731 30.300 -0.091 0.000 0.856 16 R HN 0.391 nan 8.270 nan 0.000 0.436 17 N N 0.666 119.320 118.700 -0.077 0.000 2.120 17 N HA -0.129 4.609 4.740 -0.003 0.000 0.188 17 N C 0.869 176.334 175.510 -0.075 0.000 1.024 17 N CA 0.535 53.547 53.050 -0.063 0.000 0.852 17 N CB -0.292 38.164 38.487 -0.052 0.000 1.003 17 N HN 0.019 nan 8.380 nan 0.000 0.424 21 E N 1.390 121.540 120.200 -0.083 0.000 2.031 21 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 21 E C 2.079 178.581 176.600 -0.164 0.000 0.994 21 E CA 1.926 58.256 56.400 -0.117 0.000 0.800 21 E CB -0.037 29.581 29.700 -0.137 0.000 0.752 21 E HN 0.235 nan 8.360 nan 0.000 0.447 22 S N -0.826 114.754 115.700 -0.199 0.000 2.414 22 S HA 0.043 4.511 4.470 -0.003 0.000 0.227 22 S C 1.745 176.348 174.600 0.006 0.000 1.022 22 S CA 0.816 58.838 58.200 -0.296 0.000 0.958 22 S CB 0.277 63.289 63.200 -0.312 0.000 0.797 22 S HN 0.412 nan 8.310 nan 0.000 0.493 23 G N 0.524 109.351 108.800 0.045 0.000 2.141 23 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.242 23 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.242 23 G C -0.202 174.830 174.900 0.221 0.000 0.982 23 G CA 0.314 45.492 45.100 0.130 0.000 0.662 23 G HN 0.551 nan 8.290 nan 0.000 0.527 24 E N -0.203 120.105 120.200 0.180 0.000 2.378 24 E HA 0.563 4.911 4.350 -0.003 0.000 0.265 24 E C 0.071 176.733 176.600 0.103 0.000 0.932 24 E CA -0.480 56.027 56.400 0.179 0.000 0.795 24 E CB 0.767 30.597 29.700 0.217 0.000 1.296 24 E HN 0.073 nan 8.360 nan 0.000 0.438 25 T N 0.704 115.308 114.554 0.082 0.000 2.916 25 T HA 0.233 4.581 4.350 -0.003 0.000 0.303 25 T C 0.116 174.834 174.700 0.031 0.000 1.025 25 T CA -0.116 62.010 62.100 0.043 0.000 1.142 25 T CB 0.284 69.171 68.868 0.031 0.000 0.947 25 T HN 0.070 nan 8.240 nan 0.000 0.544 26 V N 4.355 124.272 119.914 0.005 0.000 2.513 26 V HA 0.471 4.589 4.120 -0.003 0.000 0.299 26 V C 0.033 176.117 176.094 -0.017 0.000 1.035 26 V CA -0.805 61.487 62.300 -0.013 0.000 0.889 26 V CB 1.980 33.777 31.823 -0.044 0.000 0.988 26 V HN 0.873 nan 8.190 nan 0.000 0.440 30 V N 2.296 122.278 119.914 0.113 0.000 2.713 30 V HA 0.745 4.863 4.120 -0.003 0.000 0.307 30 V C -0.566 175.497 176.094 -0.052 0.000 1.052 30 V CA -0.734 61.614 62.300 0.079 0.000 0.967 30 V CB 1.499 33.364 31.823 0.070 0.000 1.019 30 V HN 1.285 nan 8.190 nan 0.000 0.459 31 L N 4.937 126.015 121.223 -0.241 0.000 2.265 31 L HA 0.513 4.851 4.340 -0.003 0.000 0.288 31 L C -0.275 176.444 176.870 -0.251 0.000 1.058 31 L CA 0.169 54.663 54.840 -0.577 0.000 0.809 31 L CB 1.048 42.510 42.059 -0.995 0.000 1.179 31 L HN 0.698 nan 8.230 nan 0.000 0.429 32 D N 3.448 123.725 120.400 -0.205 0.000 2.441 32 D HA 0.123 4.761 4.640 -0.003 0.000 0.221 32 D C 0.632 176.826 176.300 -0.178 0.000 1.156 32 D CA 0.056 53.978 54.000 -0.130 0.000 0.896 32 D CB 0.993 41.740 40.800 -0.089 0.000 1.028 32 D HN 0.682 nan 8.370 nan 0.000 0.509 33 Q N 1.082 120.786 119.800 -0.160 0.000 2.437 33 Q HA -0.032 4.306 4.340 -0.003 0.000 0.210 33 Q C 1.490 177.294 176.000 -0.327 0.000 0.972 33 Q CA 0.684 56.368 55.803 -0.198 0.000 0.903 33 Q CB 0.351 29.039 28.738 -0.084 0.000 0.967 33 Q HN 0.285 nan 8.270 nan 0.000 0.486 34 S N 0.007 115.557 115.700 -0.249 0.000 2.404 34 S HA -0.025 4.443 4.470 -0.003 0.000 0.223 34 S C 1.042 175.469 174.600 -0.288 0.000 1.040 34 S CA 0.646 58.708 58.200 -0.229 0.000 0.957 34 S CB 0.224 63.355 63.200 -0.114 0.000 0.826 34 S HN 0.356 nan 8.310 nan 0.000 0.491 35 D N -0.280 119.984 120.400 -0.226 0.000 2.360 35 D HA 0.072 4.710 4.640 -0.003 0.000 0.210 35 D C -0.673 175.589 176.300 -0.064 0.000 1.047 35 D CA 0.235 54.159 54.000 -0.126 0.000 0.854 35 D CB 0.218 40.989 40.800 -0.049 0.000 0.936 35 D HN 0.322 nan 8.370 nan 0.000 0.514 36 H N 0.979 120.031 119.070 -0.030 0.000 2.847 36 H HA -0.120 4.434 4.556 -0.003 0.000 0.336 36 H C -0.497 174.814 175.328 -0.027 0.000 1.221 36 H CA 0.765 56.791 56.048 -0.036 0.000 1.162 36 H CB -1.814 27.945 29.762 -0.006 0.000 1.566 36 H HN 0.424 nan 8.280 nan 0.000 0.430 37 E N -0.311 119.899 120.200 0.016 0.000 2.314 37 E HA 0.694 5.042 4.350 -0.003 0.000 0.272 37 E C -0.517 176.072 176.600 -0.018 0.000 0.884 37 E CA -0.723 55.690 56.400 0.022 0.000 0.753 37 E CB 2.244 31.956 29.700 0.020 0.000 1.213 37 E HN 0.398 nan 8.360 nan 0.000 0.432 38 A N 3.687 126.535 122.820 0.047 0.000 2.260 38 A HA 0.505 4.823 4.320 -0.003 0.000 0.312 38 A C -0.402 177.231 177.584 0.081 0.000 1.321 38 A CA -0.390 51.709 52.037 0.103 0.000 0.928 38 A CB -0.247 18.900 19.000 0.245 0.000 1.158 38 A HN 0.542 nan 8.150 nan 0.000 0.542 39 I N 3.673 124.279 120.570 0.060 0.000 2.339 39 I HA 0.269 4.437 4.170 -0.003 0.000 0.290 39 I C -0.268 175.885 176.117 0.059 0.000 0.994 39 I CA -0.487 60.843 61.300 0.050 0.000 1.191 39 I CB 1.568 39.585 38.000 0.029 0.000 1.343 39 I HN 0.510 nan 8.210 nan 0.000 0.458 40 I N 6.994 127.596 120.570 0.054 0.000 2.598 40 I HA 0.017 4.185 4.170 -0.003 0.000 0.284 40 I C 1.207 177.349 176.117 0.041 0.000 1.140 40 I CA 0.562 61.891 61.300 0.048 0.000 1.420 40 I CB 0.515 38.539 38.000 0.040 0.000 1.387 40 I HN 0.647 nan 8.210 nan 0.000 0.553 41 I N 0.394 120.989 120.570 0.042 0.000 4.439 41 I HA 0.501 4.669 4.170 -0.003 0.000 0.331 41 I C -0.128 176.017 176.117 0.046 0.000 1.345 41 I CA -0.016 61.308 61.300 0.040 0.000 1.193 41 I CB 0.582 38.607 38.000 0.042 0.000 1.221 41 I HN 0.392 nan 8.210 nan 0.000 0.429 42 D N 1.117 121.546 120.400 0.048 0.000 2.622 42 D HA 0.458 5.096 4.640 -0.003 0.000 0.255 42 D C -1.719 174.610 176.300 0.047 0.000 1.246 42 D CA -0.121 53.918 54.000 0.065 0.000 0.795 42 D CB 2.460 43.312 40.800 0.088 0.000 1.369 42 D HN 0.266 nan 8.370 nan 0.000 0.425 43 Q N 0.746 120.582 119.800 0.059 0.000 2.574 43 Q HA 0.464 4.802 4.340 -0.003 0.000 0.265 43 Q C -2.292 173.727 176.000 0.032 0.000 0.975 43 Q CA -0.652 55.168 55.803 0.029 0.000 0.923 43 Q CB 1.454 30.209 28.738 0.029 0.000 1.518 43 Q HN 0.206 nan 8.270 nan 0.000 0.401 44 V N 3.613 123.518 119.914 -0.015 0.000 2.409 44 V HA 0.339 4.457 4.120 -0.003 0.000 0.290 44 V C -0.450 175.641 176.094 -0.005 0.000 1.017 44 V CA -0.621 61.667 62.300 -0.020 0.000 0.841 44 V CB 1.530 33.290 31.823 -0.104 0.000 1.003 44 V HN 0.747 nan 8.190 nan 0.000 0.426 45 Q N 2.391 122.199 119.800 0.012 0.000 2.299 45 Q HA 0.381 4.719 4.340 -0.003 0.000 0.246 45 Q C 0.389 176.397 176.000 0.013 0.000 0.935 45 Q CA -0.483 55.330 55.803 0.016 0.000 0.887 45 Q CB 1.676 30.425 28.738 0.020 0.000 1.223 45 Q HN 0.992 nan 8.270 nan 0.000 0.439 46 C N -0.485 118.832 119.300 0.029 0.000 2.641 46 C HA 0.318 4.776 4.460 -0.003 0.000 0.318 46 C C 1.624 176.606 174.990 -0.014 0.000 1.490 46 C CA -0.336 58.690 59.018 0.014 0.000 2.260 46 C CB 0.297 28.090 27.740 0.088 0.000 2.103 46 C HN 0.924 nan 8.230 nan 0.000 0.641 47 T N -1.387 113.108 114.554 -0.097 0.000 3.069 47 T HA 0.142 4.490 4.350 -0.003 0.000 0.252 47 T C 0.666 175.315 174.700 -0.084 0.000 1.053 47 T CA 0.059 62.100 62.100 -0.098 0.000 0.964 47 T CB -0.851 67.939 68.868 -0.130 0.000 1.005 47 T HN 0.724 nan 8.240 nan 0.000 0.532 48 H N 1.870 120.942 119.070 0.005 0.000 2.897 48 H HA 0.097 4.652 4.556 -0.002 0.000 0.347 48 H C 0.597 175.925 175.328 0.000 0.000 1.068 48 H CA -0.275 55.775 56.048 0.003 0.000 1.426 48 H CB 0.431 30.196 29.762 0.005 0.000 1.410 48 H HN 0.140 nan 8.280 nan 0.000 0.597 54 A N 5.191 128.003 122.820 -0.013 0.000 2.279 54 A HA 0.942 5.260 4.320 -0.003 0.000 0.303 54 A C -2.513 175.074 177.584 0.004 0.000 1.108 54 A CA -1.543 50.488 52.037 -0.009 0.000 0.830 54 A CB 0.277 19.275 19.000 -0.004 0.000 1.106 54 A HN 0.558 nan 8.150 nan 0.000 0.493 55 P HA 0.382 nan 4.420 nan 0.000 0.284 55 P C -0.805 176.506 177.300 0.019 0.000 1.253 55 P CA -0.333 62.775 63.100 0.013 0.000 0.800 55 P CB 0.707 32.414 31.700 0.012 0.000 0.961 56 I N 1.868 122.450 120.570 0.020 0.000 2.710 56 I HA 0.200 4.368 4.170 -0.003 0.000 0.286 56 I C 1.808 177.939 176.117 0.023 0.000 1.181 56 I CA 1.519 62.834 61.300 0.024 0.000 1.430 56 I CB -0.844 37.171 38.000 0.025 0.000 1.367 56 I HN 0.835 nan 8.210 nan 0.000 0.577 57 G N 3.684 112.500 108.800 0.026 0.000 2.175 57 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.244 57 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.244 57 G C 0.615 175.532 174.900 0.028 0.000 0.982 57 G CA -0.207 44.907 45.100 0.025 0.000 0.641 57 G HN 1.105 nan 8.290 nan 0.000 0.527 58 G N 0.218 109.036 108.800 0.031 0.000 2.442 58 G HA2 0.505 4.463 3.960 -0.003 0.000 0.249 58 G HA3 0.505 4.463 3.960 -0.003 0.000 0.249 58 G C 0.117 175.044 174.900 0.044 0.000 1.263 58 G CA -0.096 45.025 45.100 0.036 0.000 0.846 58 G HN 0.449 nan 8.290 nan 0.000 0.555 59 K N 0.766 121.196 120.400 0.049 0.000 2.098 59 K HA 0.518 4.836 4.320 -0.003 0.000 0.261 59 K C -0.459 176.174 176.600 0.056 0.000 0.987 59 K CA -0.400 55.918 56.287 0.052 0.000 0.916 59 K CB 1.748 34.279 32.500 0.052 0.000 1.039 59 K HN 0.262 nan 8.250 nan 0.000 0.455 60 L N 3.556 124.803 121.223 0.040 0.000 2.365 60 L HA 0.443 4.781 4.340 -0.003 0.000 0.273 60 L C -1.894 174.933 176.870 -0.072 0.000 1.000 60 L CA -2.153 52.672 54.840 -0.025 0.000 0.819 60 L CB 1.737 43.800 42.059 0.007 0.000 1.284 60 L HN 0.547 nan 8.230 nan 0.000 0.418 64 A N 1.699 124.143 122.820 -0.626 0.000 2.855 64 A HA 0.583 4.901 4.320 -0.003 0.000 0.301 64 A C 0.236 177.611 177.584 -0.349 0.000 1.076 64 A CA 0.263 52.042 52.037 -0.430 0.000 1.004 64 A CB -0.061 18.675 19.000 -0.440 0.000 1.152 64 A HN 0.605 nan 8.150 nan 0.000 0.531 65 S N -1.931 113.624 115.700 -0.241 0.000 2.570 65 S HA 0.614 5.082 4.470 -0.003 0.000 0.270 65 S C 1.028 175.587 174.600 -0.069 0.000 1.149 65 S CA 0.232 58.336 58.200 -0.160 0.000 0.837 65 S CB 0.939 64.006 63.200 -0.222 0.000 1.124 65 S HN 0.911 nan 8.310 nan 0.000 0.465 66 G N 2.002 110.784 108.800 -0.028 0.000 2.739 66 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.216 66 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.216 66 G C 1.646 176.507 174.900 -0.065 0.000 1.298 66 G CA 1.484 46.577 45.100 -0.013 0.000 0.804 66 G HN 1.525 nan 8.290 nan 0.000 0.623 67 A N 0.707 123.475 122.820 -0.086 0.000 1.892 67 A HA 0.039 4.357 4.320 -0.003 0.000 0.218 67 A C 2.742 180.271 177.584 -0.092 0.000 1.188 67 A CA 2.606 54.529 52.037 -0.189 0.000 0.631 67 A CB -1.386 17.574 19.000 -0.067 0.000 0.822 67 A HN 0.839 nan 8.150 nan 0.000 0.447 68 G N -0.331 108.495 108.800 0.044 0.000 2.628 68 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.217 68 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.217 68 G C 1.644 176.604 174.900 0.099 0.000 1.240 68 G CA 1.239 46.413 45.100 0.123 0.000 0.792 68 G HN 0.577 nan 8.290 nan 0.000 0.593 69 K N 0.712 121.125 120.400 0.022 0.000 2.152 69 K HA 0.017 4.335 4.320 -0.003 0.000 0.206 69 K C 2.862 179.466 176.600 0.006 0.000 1.048 69 K CA 0.874 57.178 56.287 0.029 0.000 0.933 69 K CB -0.216 32.291 32.500 0.012 0.000 0.721 69 K HN 0.296 nan 8.250 nan 0.000 0.447 70 A N 0.600 123.369 122.820 -0.085 0.000 2.019 70 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 70 A C 1.710 179.201 177.584 -0.155 0.000 1.164 70 A CA 1.185 53.126 52.037 -0.161 0.000 0.644 70 A CB -0.388 18.429 19.000 -0.306 0.000 0.805 70 A HN 0.132 nan 8.150 nan 0.000 0.449 71 F N -1.275 118.676 119.950 0.001 0.000 2.147 71 F HA 0.071 4.596 4.527 -0.003 0.000 0.291 71 F C 1.926 177.745 175.800 0.031 0.000 1.093 71 F CA 0.566 58.570 58.000 0.007 0.000 1.263 71 F CB -0.914 38.092 39.000 0.009 0.000 1.036 71 F HN 0.138 nan 8.300 nan 0.000 0.481 72 L N 0.412 121.774 121.223 0.232 0.000 2.137 72 L HA -0.113 4.225 4.340 -0.003 0.000 0.213 72 L C 1.692 178.625 176.870 0.106 0.000 1.085 72 L CA 1.352 56.276 54.840 0.139 0.000 0.760 72 L CB -1.247 40.879 42.059 0.112 0.000 0.893 72 L HN 0.065 nan 8.230 nan 0.000 0.434 73 A N -1.317 121.561 122.820 0.097 0.000 3.074 73 A HA 0.236 4.554 4.320 -0.003 0.000 0.251 73 A C 0.944 178.587 177.584 0.098 0.000 1.695 73 A CA -0.065 52.017 52.037 0.075 0.000 1.343 73 A CB -0.380 18.649 19.000 0.049 0.000 1.078 73 A HN 0.505 nan 8.150 nan 0.000 0.644 74 Q N -0.915 118.955 119.800 0.116 0.000 1.925 74 Q HA 0.204 4.542 4.340 -0.003 0.000 0.211 74 Q C -0.053 176.016 176.000 0.115 0.000 0.698 74 Q CA 0.356 56.243 55.803 0.140 0.000 0.840 74 Q CB 0.032 28.890 28.738 0.201 0.000 1.218 74 Q HN 0.641 nan 8.270 nan 0.000 0.432 75 L N 2.100 123.380 121.223 0.094 0.000 2.379 75 L HA 0.492 4.830 4.340 -0.003 0.000 0.269 75 L C 0.970 177.868 176.870 0.046 0.000 1.084 75 L CA -0.680 54.200 54.840 0.066 0.000 0.802 75 L CB 1.075 43.159 42.059 0.042 0.000 1.175 75 L HN -0.012 nan 8.230 nan 0.000 0.448 76 S N 0.242 115.964 115.700 0.036 0.000 2.596 76 S HA 0.046 4.514 4.470 -0.003 0.000 0.260 76 S C 0.757 175.367 174.600 0.017 0.000 1.336 76 S CA -0.407 57.809 58.200 0.027 0.000 0.993 76 S CB 0.767 63.981 63.200 0.024 0.000 0.923 76 S HN 0.710 nan 8.310 nan 0.000 0.567 77 E N 0.326 120.535 120.200 0.015 0.000 2.204 77 E HA -0.121 4.227 4.350 -0.003 0.000 0.194 77 E C 1.851 178.453 176.600 0.004 0.000 0.989 77 E CA 0.963 57.369 56.400 0.011 0.000 0.824 77 E CB -0.014 29.693 29.700 0.012 0.000 0.756 77 E HN 0.605 nan 8.360 nan 0.000 0.477 78 E N 0.941 121.144 120.200 0.004 0.000 2.046 78 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 78 E C 2.082 178.677 176.600 -0.009 0.000 0.982 78 E CA 0.919 57.319 56.400 -0.001 0.000 0.800 78 E CB -0.093 29.610 29.700 0.004 0.000 0.756 78 E HN 0.391 nan 8.360 nan 0.000 0.449 79 Q N 0.450 120.244 119.800 -0.011 0.000 2.020 79 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 79 Q C 2.444 178.406 176.000 -0.063 0.000 0.982 79 Q CA 1.592 57.373 55.803 -0.037 0.000 0.838 79 Q CB -0.253 28.469 28.738 -0.026 0.000 0.899 79 Q HN 0.074 nan 8.270 nan 0.000 0.423 80 V N 0.712 120.605 119.914 -0.036 0.000 2.252 80 V HA -0.316 3.802 4.120 -0.003 0.000 0.249 80 V C 2.233 178.311 176.094 -0.027 0.000 1.056 80 V CA 2.298 64.581 62.300 -0.029 0.000 1.022 80 V CB -1.044 30.779 31.823 -0.000 0.000 0.641 80 V HN 0.452 nan 8.190 nan 0.000 0.445 81 T N -0.527 114.018 114.554 -0.016 0.000 2.778 81 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 81 T C 1.986 176.683 174.700 -0.006 0.000 1.050 81 T CA 1.248 63.342 62.100 -0.010 0.000 1.137 81 T CB -0.229 68.633 68.868 -0.010 0.000 0.860 81 T HN 0.336 nan 8.240 nan 0.000 0.468 82 K N 1.078 121.468 120.400 -0.018 0.000 1.984 82 K HA 0.073 4.391 4.320 -0.003 0.000 0.209 82 K C 2.111 178.707 176.600 -0.005 0.000 1.046 82 K CA 0.988 57.269 56.287 -0.009 0.000 0.934 82 K CB -0.969 31.514 32.500 -0.027 0.000 0.717 82 K HN 0.293 nan 8.250 nan 0.000 0.438 83 L N 1.324 122.512 121.223 -0.058 0.000 2.353 83 L HA -0.072 4.266 4.340 -0.003 0.000 0.220 83 L C 2.207 179.065 176.870 -0.021 0.000 1.133 83 L CA 0.801 55.608 54.840 -0.055 0.000 0.798 83 L CB -0.608 41.389 42.059 -0.104 0.000 0.922 83 L HN 0.070 nan 8.230 nan 0.000 0.445 84 L N -1.587 119.633 121.223 -0.005 0.000 2.083 84 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 84 L C 2.503 179.397 176.870 0.040 0.000 1.083 84 L CA 1.369 56.207 54.840 -0.003 0.000 0.752 84 L CB -0.501 41.566 42.059 0.012 0.000 0.899 84 L HN 0.454 nan 8.230 nan 0.000 0.433 85 H N -1.112 117.931 119.070 -0.045 0.000 2.615 85 H HA 0.042 4.596 4.556 -0.003 0.000 0.275 85 H C 2.305 177.618 175.328 -0.024 0.000 0.981 85 H CA 0.133 56.160 56.048 -0.035 0.000 1.252 85 H CB 0.760 30.506 29.762 -0.027 0.000 1.447 85 H HN 0.112 nan 8.280 nan 0.000 0.498 86 R N 0.812 121.345 120.500 0.055 0.000 2.082 86 R HA -0.120 4.218 4.340 -0.003 0.000 0.234 86 R C 1.886 178.184 176.300 -0.003 0.000 1.136 86 R CA 1.781 57.899 56.100 0.030 0.000 0.935 86 R CB 0.280 30.604 30.300 0.040 0.000 0.842 86 R HN 0.070 nan 8.270 nan 0.000 0.430 87 K N -1.750 118.645 120.400 -0.008 0.000 2.183 87 K HA 0.308 4.626 4.320 -0.003 0.000 0.218 87 K C 0.267 176.836 176.600 -0.051 0.000 1.025 87 K CA 1.169 57.453 56.287 -0.004 0.000 0.944 87 K CB -0.046 32.476 32.500 0.037 0.000 0.936 87 K HN 0.351 nan 8.250 nan 0.000 0.460 88 G N 0.811 109.565 108.800 -0.077 0.000 2.542 88 G HA2 0.040 3.998 3.960 -0.003 0.000 0.391 88 G HA3 0.040 3.998 3.960 -0.003 0.000 0.391 88 G C -0.932 173.819 174.900 -0.248 0.000 1.551 88 G CA -0.861 44.159 45.100 -0.132 0.000 0.946 88 G HN 0.087 nan 8.290 nan 0.000 0.662 89 L N 4.269 125.280 121.223 -0.353 0.000 2.796 89 L HA 0.231 4.569 4.340 -0.003 0.000 0.235 89 L C 1.393 178.022 176.870 -0.401 0.000 1.344 89 L CA -0.672 53.726 54.840 -0.738 0.000 1.245 89 L CB -0.405 41.397 42.059 -0.428 0.000 1.556 89 L HN 0.729 nan 8.230 nan 0.000 0.423 90 H N 1.357 120.228 119.070 -0.332 0.000 2.998 90 H HA 0.134 4.688 4.556 -0.003 0.000 0.353 90 H C 0.019 175.253 175.328 -0.158 0.000 1.099 90 H CA -0.108 55.800 56.048 -0.234 0.000 1.393 90 H CB 1.117 30.666 29.762 -0.355 0.000 1.343 90 H HN 0.471 nan 8.280 nan 0.000 0.609 91 A N 5.513 128.013 122.820 -0.533 0.000 2.444 91 A HA 0.165 4.483 4.320 -0.003 0.000 0.332 91 A C -0.406 176.755 177.584 -0.705 0.000 1.430 91 A CA -0.641 51.136 52.037 -0.434 0.000 0.975 91 A CB -0.269 18.621 19.000 -0.184 0.000 1.147 91 A HN 0.752 nan 8.150 nan 0.000 0.524 92 Y N 1.965 122.027 120.300 -0.397 0.000 2.220 92 Y HA 0.018 4.565 4.550 -0.004 0.000 0.291 92 Y C 1.788 177.575 175.900 -0.189 0.000 1.129 92 Y CA 1.763 59.690 58.100 -0.288 0.000 1.161 92 Y CB 0.138 38.511 38.460 -0.146 0.000 0.997 92 Y HN 0.676 nan 8.280 nan 0.000 0.522 93 T N -4.083 110.441 114.554 -0.051 0.000 2.816 93 T HA 0.221 4.569 4.350 -0.003 0.000 0.299 93 T C 0.355 174.931 174.700 -0.206 0.000 1.230 93 T CA -0.314 61.681 62.100 -0.176 0.000 1.007 93 T CB 0.923 69.585 68.868 -0.344 0.000 1.289 93 T HN 0.361 nan 8.240 nan 0.000 0.508 94 H N 0.336 119.402 119.070 -0.008 0.000 2.518 94 H HA 0.171 4.723 4.556 -0.007 0.000 0.294 94 H C 1.749 177.073 175.328 -0.008 0.000 1.083 94 H CA 1.570 57.612 56.048 -0.011 0.000 1.264 94 H CB -0.579 29.179 29.762 -0.008 0.000 1.370 94 H HN 0.750 nan 8.280 nan 0.000 0.560 95 A N 0.516 123.194 122.820 -0.237 0.000 2.195 95 A HA 0.093 4.412 4.320 -0.003 0.000 0.210 95 A C 1.030 178.582 177.584 -0.054 0.000 1.165 95 A CA 0.186 52.185 52.037 -0.063 0.000 0.806 95 A CB -0.318 18.609 19.000 -0.121 0.000 0.847 95 A HN 0.408 nan 8.150 nan 0.000 0.482 96 T N 1.643 116.155 114.554 -0.071 0.000 2.905 96 T HA 0.162 4.510 4.350 -0.003 0.000 0.299 96 T C 0.350 175.066 174.700 0.028 0.000 1.024 96 T CA 0.268 62.362 62.100 -0.010 0.000 1.151 96 T CB 0.102 68.978 68.868 0.014 0.000 0.987 96 T HN 0.259 nan 8.240 nan 0.000 0.535 97 L N 4.550 125.811 121.223 0.064 0.000 2.376 97 L HA 0.054 4.393 4.340 -0.003 0.000 0.250 97 L C 1.861 178.769 176.870 0.064 0.000 1.335 97 L CA -0.440 54.443 54.840 0.071 0.000 1.214 97 L CB -0.648 41.467 42.059 0.094 0.000 1.395 97 L HN 0.657 nan 8.230 nan 0.000 0.424 98 V N -1.725 118.191 119.914 0.003 0.000 2.759 98 V HA -0.096 4.023 4.120 -0.003 0.000 0.256 98 V C 1.369 177.416 176.094 -0.077 0.000 1.080 98 V CA 0.809 63.084 62.300 -0.042 0.000 1.101 98 V CB -0.217 31.570 31.823 -0.059 0.000 0.698 98 V HN 0.627 nan 8.190 nan 0.000 0.477 99 S N 0.972 116.605 115.700 -0.112 0.000 2.422 99 S HA 0.445 4.913 4.470 -0.003 0.000 0.298 99 S C -1.287 173.288 174.600 -0.043 0.000 1.118 99 S CA -1.227 56.898 58.200 -0.125 0.000 1.083 99 S CB 1.314 64.346 63.200 -0.280 0.000 0.971 99 S HN 0.186 nan 8.310 nan 0.000 0.478 100 P HA -0.151 nan 4.420 nan 0.000 0.218 100 P C 1.398 178.731 177.300 0.054 0.000 1.146 100 P CA 0.803 63.912 63.100 0.016 0.000 0.820 100 P CB 0.061 31.762 31.700 0.002 0.000 0.778 101 V N -0.958 119.004 119.914 0.079 0.000 2.237 101 V HA -0.274 3.844 4.120 -0.003 0.000 0.245 101 V C 2.221 178.436 176.094 0.200 0.000 1.046 101 V CA 2.123 64.505 62.300 0.137 0.000 1.007 101 V CB -1.396 30.541 31.823 0.190 0.000 0.638 101 V HN 0.151 nan 8.190 nan 0.000 0.445 102 H N -0.551 118.526 119.070 0.011 0.000 2.321 102 H HA -0.112 4.442 4.556 -0.004 0.000 0.300 102 H C 1.878 177.216 175.328 0.017 0.000 1.087 102 H CA 1.706 57.762 56.048 0.014 0.000 1.319 102 H CB -0.734 29.037 29.762 0.015 0.000 1.379 102 H HN 0.274 nan 8.280 nan 0.000 0.501 103 L N 1.369 122.686 121.223 0.157 0.000 1.956 103 L HA -0.218 4.121 4.340 -0.003 0.000 0.216 103 L C 1.901 178.815 176.870 0.073 0.000 1.073 103 L CA 1.990 56.889 54.840 0.098 0.000 0.762 103 L CB -0.676 41.430 42.059 0.079 0.000 0.889 103 L HN 0.085 nan 8.230 nan 0.000 0.433 104 K N -0.752 119.686 120.400 0.063 0.000 2.127 104 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 104 K C 2.129 178.752 176.600 0.039 0.000 1.047 104 K CA 1.562 57.876 56.287 0.046 0.000 0.927 104 K CB -0.315 32.208 32.500 0.038 0.000 0.716 104 K HN 0.439 nan 8.250 nan 0.000 0.450 105 E N 1.554 121.780 120.200 0.043 0.000 2.077 105 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 105 E C 1.654 178.265 176.600 0.017 0.000 0.989 105 E CA 1.568 57.979 56.400 0.020 0.000 0.800 105 E CB -0.111 29.588 29.700 -0.002 0.000 0.746 105 E HN 0.233 nan 8.360 nan 0.000 0.452 106 D N -0.182 120.238 120.400 0.033 0.000 2.149 106 D HA -0.084 4.554 4.640 -0.003 0.000 0.201 106 D C 2.315 178.631 176.300 0.026 0.000 0.972 106 D CA 0.701 54.719 54.000 0.030 0.000 0.835 106 D CB -0.162 40.664 40.800 0.042 0.000 0.966 106 D HN 0.161 nan 8.370 nan 0.000 0.476 107 L N 0.125 121.368 121.223 0.033 0.000 2.042 107 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 107 L C 2.637 179.518 176.870 0.020 0.000 1.076 107 L CA 1.232 56.091 54.840 0.032 0.000 0.749 107 L CB -0.654 41.429 42.059 0.041 0.000 0.893 107 L HN 0.074 nan 8.230 nan 0.000 0.432 108 A N -0.710 122.120 122.820 0.016 0.000 1.851 108 A HA -0.262 4.056 4.320 -0.003 0.000 0.216 108 A C 2.244 179.823 177.584 -0.007 0.000 1.195 108 A CA 1.545 53.587 52.037 0.007 0.000 0.622 108 A CB -0.624 18.379 19.000 0.006 0.000 0.831 108 A HN 0.374 nan 8.150 nan 0.000 0.444 109 Q N -0.546 119.247 119.800 -0.012 0.000 2.197 109 Q HA -0.153 4.186 4.340 -0.003 0.000 0.207 109 Q C 2.205 178.169 176.000 -0.061 0.000 0.984 109 Q CA 1.987 57.771 55.803 -0.031 0.000 0.869 109 Q CB -0.888 27.839 28.738 -0.019 0.000 0.906 109 Q HN 0.714 nan 8.270 nan 0.000 0.426 110 T N 0.360 114.889 114.554 -0.042 0.000 2.674 110 T HA -0.125 4.223 4.350 -0.003 0.000 0.265 110 T C 1.872 176.531 174.700 -0.067 0.000 1.039 110 T CA 1.232 63.293 62.100 -0.065 0.000 1.150 110 T CB -0.047 68.812 68.868 -0.014 0.000 0.864 110 T HN 0.323 nan 8.240 nan 0.000 0.427 111 R N 0.913 121.399 120.500 -0.023 0.000 2.083 111 R HA -0.084 4.254 4.340 -0.003 0.000 0.237 111 R C 2.588 178.872 176.300 -0.027 0.000 1.137 111 R CA 1.448 57.544 56.100 -0.006 0.000 0.951 111 R CB -0.275 30.034 30.300 0.015 0.000 0.851 111 R HN 0.327 nan 8.270 nan 0.000 0.434 112 K N 1.112 121.490 120.400 -0.037 0.000 2.000 112 K HA -0.270 4.048 4.320 -0.003 0.000 0.218 112 K C 2.262 178.818 176.600 -0.073 0.000 1.053 112 K CA 2.050 58.311 56.287 -0.043 0.000 0.946 112 K CB -0.188 32.286 32.500 -0.043 0.000 0.723 112 K HN 0.056 nan 8.250 nan 0.000 0.446 113 R N -0.868 119.550 120.500 -0.137 0.000 2.096 113 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 113 R C 1.442 177.595 176.300 -0.245 0.000 1.127 113 R CA 2.056 58.006 56.100 -0.250 0.000 0.968 113 R CB -0.102 29.923 30.300 -0.459 0.000 0.861 113 R HN 0.584 nan 8.270 nan 0.000 0.440 114 G N -1.112 107.588 108.800 -0.168 0.000 2.349 114 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.213 114 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.213 114 G C -0.164 174.750 174.900 0.024 0.000 1.044 114 G CA 0.190 45.271 45.100 -0.031 0.000 0.633 114 G HN 0.500 nan 8.290 nan 0.000 0.506 115 Y N 1.752 122.060 120.300 0.013 0.000 2.485 115 Y HA 0.822 5.370 4.550 -0.003 0.000 0.345 115 Y C 0.359 176.281 175.900 0.037 0.000 0.998 115 Y CA -1.069 57.036 58.100 0.008 0.000 1.059 115 Y CB 1.068 39.528 38.460 -0.001 0.000 1.234 115 Y HN 0.511 nan 8.280 nan 0.000 0.461 116 S N 2.225 118.036 115.700 0.185 0.000 2.624 116 S HA 0.618 5.086 4.470 -0.003 0.000 0.263 116 S C -1.118 173.706 174.600 0.373 0.000 1.287 116 S CA -0.381 57.914 58.200 0.159 0.000 0.990 116 S CB 1.150 64.391 63.200 0.070 0.000 0.950 116 S HN 0.791 nan 8.310 nan 0.000 0.561 117 F N 1.312 121.308 119.950 0.077 0.000 2.839 117 F HA 0.382 4.907 4.527 -0.004 0.000 0.344 117 F C -1.824 173.998 175.800 0.037 0.000 1.242 117 F CA -1.499 56.557 58.000 0.095 0.000 1.091 117 F CB 1.397 40.481 39.000 0.139 0.000 1.374 117 F HN 0.761 nan 8.300 nan 0.000 0.553 118 D N 3.964 124.212 120.400 -0.253 0.000 2.329 118 D HA 0.254 4.893 4.640 -0.003 0.000 0.232 118 D C -1.293 174.621 176.300 -0.643 0.000 1.088 118 D CA 0.045 53.835 54.000 -0.351 0.000 0.835 118 D CB 1.179 41.892 40.800 -0.145 0.000 1.078 118 D HN 0.420 nan 8.370 nan 0.000 0.495 119 D N 3.575 123.541 120.400 -0.724 0.000 2.479 119 D HA 0.160 4.798 4.640 -0.003 0.000 0.247 119 D C -0.420 175.709 176.300 -0.286 0.000 1.119 119 D CA -0.246 53.383 54.000 -0.619 0.000 0.922 119 D CB -0.073 40.307 40.800 -0.701 0.000 1.014 119 D HN 0.555 nan 8.370 nan 0.000 0.510 120 E N 1.483 121.559 120.200 -0.206 0.000 2.476 120 E HA -0.273 4.075 4.350 -0.003 0.000 0.251 120 E C 0.354 176.847 176.600 -0.179 0.000 1.130 120 E CA 0.549 56.855 56.400 -0.157 0.000 0.736 120 E CB -0.591 29.040 29.700 -0.115 0.000 1.298 120 E HN 0.653 nan 8.360 nan 0.000 0.400 121 E N -0.965 119.139 120.200 -0.159 0.000 2.166 121 E HA -0.032 4.316 4.350 -0.003 0.000 0.192 121 E C 1.782 178.350 176.600 -0.054 0.000 0.967 121 E CA 0.497 56.824 56.400 -0.122 0.000 0.840 121 E CB 0.061 29.686 29.700 -0.125 0.000 0.795 121 E HN 0.481 nan 8.360 nan 0.000 0.470 122 H N -0.364 118.579 119.070 -0.212 0.000 2.415 122 H HA 0.299 4.855 4.556 0.001 0.000 0.297 122 H C -0.139 175.019 175.328 -0.284 0.000 1.048 122 H CA 0.430 56.285 56.048 -0.323 0.000 1.365 122 H CB 0.511 30.074 29.762 -0.332 0.000 1.421 122 H HN 0.100 nan 8.280 nan 0.000 0.533 123 A N 0.528 123.269 122.820 -0.131 0.000 2.577 123 A HA 0.310 4.628 4.320 -0.003 0.000 0.297 123 A C -1.236 176.272 177.584 -0.126 0.000 1.060 123 A CA -0.739 51.203 52.037 -0.159 0.000 0.697 123 A CB 0.723 19.565 19.000 -0.264 0.000 1.281 123 A HN 0.211 nan 8.150 nan 0.000 0.402 124 L N 2.050 123.216 121.223 -0.095 0.000 2.584 124 L HA 0.299 4.637 4.340 -0.003 0.000 0.272 124 L C 1.543 178.378 176.870 -0.057 0.000 1.195 124 L CA 1.854 56.655 54.840 -0.064 0.000 0.920 124 L CB 0.153 42.203 42.059 -0.015 0.000 1.173 124 L HN 1.651 nan 8.230 nan 0.000 0.489 125 G N 3.250 112.019 108.800 -0.052 0.000 2.175 125 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 125 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 125 G C -0.417 174.440 174.900 -0.071 0.000 0.982 125 G CA -0.060 45.010 45.100 -0.051 0.000 0.641 125 G HN 0.454 nan 8.290 nan 0.000 0.527 126 L N 1.063 122.232 121.223 -0.091 0.000 2.295 126 L HA 0.877 5.215 4.340 -0.003 0.000 0.285 126 L C 0.369 177.182 176.870 -0.094 0.000 1.035 126 L CA -0.849 53.930 54.840 -0.101 0.000 0.806 126 L CB 0.996 42.973 42.059 -0.137 0.000 1.214 126 L HN 0.231 nan 8.230 nan 0.000 0.426 127 R N 3.341 123.797 120.500 -0.073 0.000 2.803 127 R HA 0.758 5.096 4.340 -0.003 0.000 0.276 127 R C -1.678 174.619 176.300 -0.005 0.000 0.978 127 R CA -0.640 55.438 56.100 -0.037 0.000 0.939 127 R CB 1.939 32.251 30.300 0.021 0.000 1.179 127 R HN 0.742 nan 8.270 nan 0.000 0.472 128 C N 2.989 122.323 119.300 0.057 0.000 2.985 128 C HA 0.667 5.125 4.460 -0.003 0.000 0.332 128 C C -2.011 173.097 174.990 0.198 0.000 1.164 128 C CA -0.609 58.457 59.018 0.080 0.000 1.347 128 C CB 0.981 28.739 27.740 0.029 0.000 1.764 128 C HN 0.676 nan 8.230 nan 0.000 0.489 129 L N 4.712 126.030 121.223 0.158 0.000 2.410 129 L HA 0.899 5.237 4.340 -0.003 0.000 0.270 129 L C 0.203 177.122 176.870 0.082 0.000 0.983 129 L CA 0.098 55.042 54.840 0.174 0.000 0.822 129 L CB 1.697 43.806 42.059 0.084 0.000 1.285 129 L HN 0.975 nan 8.230 nan 0.000 0.409 130 A N 2.256 125.121 122.820 0.075 0.000 2.527 130 A HA 1.042 5.360 4.320 -0.003 0.000 0.293 130 A C -1.411 176.159 177.584 -0.022 0.000 1.117 130 A CA -0.251 51.772 52.037 -0.025 0.000 0.723 130 A CB 2.051 20.989 19.000 -0.104 0.000 1.313 130 A HN 0.901 nan 8.150 nan 0.000 0.411 131 A N -0.001 122.755 122.820 -0.106 0.000 2.465 131 A HA 0.575 4.893 4.320 -0.003 0.000 0.292 131 A C -0.307 177.138 177.584 -0.231 0.000 1.041 131 A CA -0.433 51.545 52.037 -0.097 0.000 0.718 131 A CB 0.125 19.118 19.000 -0.012 0.000 1.266 131 A HN 1.329 nan 8.150 nan 0.000 0.403 132 C N 2.036 121.151 119.300 -0.308 0.000 2.775 132 C HA 0.342 4.800 4.460 -0.003 0.000 0.391 132 C C 0.519 175.171 174.990 -0.563 0.000 1.295 132 C CA -0.189 58.521 59.018 -0.514 0.000 2.119 132 C CB -0.648 26.739 27.740 -0.588 0.000 2.705 132 C HN 0.582 nan 8.230 nan 0.000 0.710 133 I N 1.148 121.278 120.570 -0.733 0.000 2.474 133 I HA 0.474 4.642 4.170 -0.003 0.000 0.294 133 I C -0.319 175.244 176.117 -0.923 0.000 1.005 133 I CA -0.386 60.498 61.300 -0.693 0.000 1.113 133 I CB 0.932 38.463 38.000 -0.782 0.000 1.289 133 I HN 0.508 nan 8.210 nan 0.000 0.436 134 F N 3.832 123.706 119.950 -0.126 0.000 2.480 134 F HA 0.296 4.821 4.527 -0.002 0.000 0.329 134 F C 0.837 176.848 175.800 0.351 0.000 1.091 134 F CA -0.670 57.386 58.000 0.094 0.000 0.972 134 F CB 1.495 40.555 39.000 0.100 0.000 1.150 134 F HN 0.523 nan 8.300 nan 0.000 0.467 135 D N 0.934 121.743 120.400 0.681 0.000 2.312 135 D HA 0.021 4.659 4.640 -0.003 0.000 0.290 135 D C 1.074 177.563 176.300 0.316 0.000 1.170 135 D CA 0.091 54.381 54.000 0.484 0.000 1.085 135 D CB -0.108 40.810 40.800 0.196 0.000 1.154 135 D HN 0.488 nan 8.370 nan 0.000 0.535 136 E N -0.578 119.668 120.200 0.076 0.000 2.057 136 E HA -0.138 4.210 4.350 -0.003 0.000 0.190 136 E C 1.519 178.112 176.600 -0.011 0.000 0.969 136 E CA 0.883 57.257 56.400 -0.042 0.000 0.812 136 E CB -1.053 28.507 29.700 -0.233 0.000 0.777 136 E HN 0.507 nan 8.360 nan 0.000 0.455 137 H N 2.275 121.425 119.070 0.134 0.000 2.696 137 H HA 0.205 4.759 4.556 -0.003 0.000 0.288 137 H C 0.107 175.509 175.328 0.122 0.000 1.096 137 H CA 0.474 56.585 56.048 0.105 0.000 1.202 137 H CB -0.370 29.447 29.762 0.092 0.000 1.279 137 H HN 0.086 nan 8.280 nan 0.000 0.630 138 R N 0.198 120.815 120.500 0.195 0.000 3.741 138 R HA -0.154 4.184 4.340 -0.003 0.000 0.292 138 R C -0.448 176.033 176.300 0.302 0.000 1.176 138 R CA 0.453 56.618 56.100 0.109 0.000 0.794 138 R CB -1.920 28.349 30.300 -0.052 0.000 1.213 138 R HN 0.464 nan 8.270 nan 0.000 0.494 139 E N 1.403 121.875 120.200 0.453 0.000 2.249 139 E HA 0.314 4.662 4.350 -0.003 0.000 0.280 139 E C -2.061 174.890 176.600 0.585 0.000 1.016 139 E CA -2.312 54.375 56.400 0.478 0.000 0.830 139 E CB 1.135 31.043 29.700 0.347 0.000 1.081 139 E HN 0.014 nan 8.360 nan 0.000 0.395 140 P HA 0.128 nan 4.420 nan 0.000 0.287 140 P C -0.263 177.092 177.300 0.092 0.000 1.294 140 P CA -0.183 62.858 63.100 -0.099 0.000 0.776 140 P CB 0.119 31.762 31.700 -0.095 0.000 0.889 141 F N 1.978 121.904 119.950 -0.041 0.000 2.740 141 F HA 0.670 5.195 4.527 -0.002 0.000 0.304 141 F C 0.229 176.034 175.800 0.009 0.000 1.098 141 F CA -0.438 57.540 58.000 -0.037 0.000 1.258 141 F CB 0.032 39.004 39.000 -0.048 0.000 1.061 141 F HN 0.275 nan 8.300 nan 0.000 0.598 142 A N 0.909 123.293 122.820 -0.726 0.000 2.437 142 A HA 0.939 5.257 4.320 -0.003 0.000 0.292 142 A C -1.159 176.302 177.584 -0.206 0.000 1.173 142 A CA -0.482 51.343 52.037 -0.354 0.000 0.785 142 A CB 1.048 19.654 19.000 -0.658 0.000 1.351 142 A HN 0.817 nan 8.150 nan 0.000 0.431 143 A N 0.328 123.047 122.820 -0.168 0.000 2.488 143 A HA 0.608 4.927 4.320 -0.003 0.000 0.295 143 A C -1.364 176.093 177.584 -0.212 0.000 1.045 143 A CA -0.242 51.575 52.037 -0.367 0.000 0.703 143 A CB 1.034 19.568 19.000 -0.776 0.000 1.271 143 A HN 1.042 nan 8.150 nan 0.000 0.400 144 I N 2.649 123.101 120.570 -0.197 0.000 2.377 144 I HA 0.727 4.895 4.170 -0.003 0.000 0.293 144 I C 0.058 176.115 176.117 -0.099 0.000 0.987 144 I CA 0.120 61.347 61.300 -0.123 0.000 1.185 144 I CB 1.680 39.614 38.000 -0.111 0.000 1.341 144 I HN 0.921 nan 8.210 nan 0.000 0.455 145 S N 7.617 123.280 115.700 -0.062 0.000 2.588 145 S HA 0.725 5.193 4.470 -0.003 0.000 0.275 145 S C -0.957 173.643 174.600 0.000 0.000 1.130 145 S CA -0.781 57.401 58.200 -0.030 0.000 0.855 145 S CB 2.076 65.260 63.200 -0.027 0.000 1.116 145 S HN 0.424 nan 8.310 nan 0.000 0.472 146 I N 2.053 122.646 120.570 0.039 0.000 2.436 146 I HA 0.498 4.666 4.170 -0.003 0.000 0.289 146 I C -0.674 175.493 176.117 0.084 0.000 1.010 146 I CA -0.380 60.971 61.300 0.085 0.000 1.098 146 I CB 2.161 40.266 38.000 0.175 0.000 1.266 146 I HN 0.693 nan 8.210 nan 0.000 0.434 147 S N 3.601 119.336 115.700 0.057 0.000 2.557 147 S HA 0.909 5.377 4.470 -0.003 0.000 0.291 147 S C -0.205 174.398 174.600 0.005 0.000 1.116 147 S CA -0.774 57.438 58.200 0.020 0.000 0.992 147 S CB 2.211 65.410 63.200 -0.002 0.000 1.028 147 S HN 0.902 nan 8.310 nan 0.000 0.484 148 G N 1.844 110.623 108.800 -0.035 0.000 2.608 148 G HA2 0.713 4.671 3.960 -0.003 0.000 0.291 148 G HA3 0.713 4.671 3.960 -0.003 0.000 0.291 148 G C -3.524 171.323 174.900 -0.088 0.000 1.425 148 G CA -1.225 43.842 45.100 -0.054 0.000 0.787 148 G HN 0.424 nan 8.290 nan 0.000 0.484 149 P HA 0.182 nan 4.420 nan 0.000 0.275 149 P C 1.443 178.679 177.300 -0.106 0.000 1.227 149 P CA -0.371 62.671 63.100 -0.096 0.000 0.781 149 P CB 1.167 32.809 31.700 -0.097 0.000 0.906 150 I N 0.262 120.783 120.570 -0.083 0.000 2.423 150 I HA -0.244 3.924 4.170 -0.003 0.000 0.254 150 I C 1.617 177.687 176.117 -0.078 0.000 1.151 150 I CA 1.531 62.787 61.300 -0.074 0.000 1.421 150 I CB -1.368 36.607 38.000 -0.041 0.000 1.079 150 I HN 0.134 nan 8.210 nan 0.000 0.431 151 S N 1.469 117.123 115.700 -0.076 0.000 2.419 151 S HA -0.119 4.349 4.470 -0.003 0.000 0.235 151 S C 1.963 176.511 174.600 -0.087 0.000 1.019 151 S CA 1.431 59.589 58.200 -0.071 0.000 0.982 151 S CB -0.391 62.767 63.200 -0.070 0.000 0.789 151 S HN 0.623 nan 8.310 nan 0.000 0.490 152 R N -0.478 119.950 120.500 -0.120 0.000 2.287 152 R HA 0.319 4.657 4.340 -0.003 0.000 0.197 152 R C -0.420 175.787 176.300 -0.155 0.000 0.900 152 R CA 0.022 56.049 56.100 -0.120 0.000 1.052 152 R CB 0.126 30.327 30.300 -0.165 0.000 1.117 152 R HN 0.280 nan 8.270 nan 0.000 0.568 153 I N 3.136 123.562 120.570 -0.240 0.000 2.224 153 I HA 0.005 4.173 4.170 -0.003 0.000 0.293 153 I C 0.488 176.455 176.117 -0.249 0.000 1.155 153 I CA 0.023 61.052 61.300 -0.451 0.000 1.297 153 I CB 0.343 38.037 38.000 -0.510 0.000 1.487 153 I HN 0.080 nan 8.210 nan 0.000 0.564 154 T N -0.727 113.726 114.554 -0.170 0.000 2.868 154 T HA 0.163 4.511 4.350 -0.003 0.000 0.292 154 T C 0.995 175.653 174.700 -0.069 0.000 1.028 154 T CA -0.619 61.433 62.100 -0.081 0.000 1.059 154 T CB 1.018 69.862 68.868 -0.040 0.000 0.991 154 T HN 0.356 nan 8.240 nan 0.000 0.531 155 D N 0.865 121.250 120.400 -0.025 0.000 2.133 155 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 155 D C 1.722 178.005 176.300 -0.028 0.000 0.997 155 D CA 1.673 55.666 54.000 -0.011 0.000 0.840 155 D CB -0.201 40.609 40.800 0.017 0.000 0.947 155 D HN 0.866 nan 8.370 nan 0.000 0.452 156 D N -0.338 120.054 120.400 -0.015 0.000 2.324 156 D HA -0.054 4.585 4.640 -0.003 0.000 0.235 156 D C 1.118 177.425 176.300 0.011 0.000 1.095 156 D CA 0.154 54.152 54.000 -0.004 0.000 0.871 156 D CB 0.043 40.846 40.800 0.005 0.000 0.906 156 D HN 0.177 nan 8.370 nan 0.000 0.522 157 R N -0.357 120.149 120.500 0.010 0.000 2.446 157 R HA 0.180 4.519 4.340 -0.003 0.000 0.254 157 R C 2.013 178.390 176.300 0.128 0.000 0.918 157 R CA -0.109 56.063 56.100 0.119 0.000 1.069 157 R CB 0.693 31.112 30.300 0.198 0.000 1.194 157 R HN -0.047 nan 8.270 nan 0.000 0.534 158 V N 1.225 121.096 119.914 -0.072 0.000 2.255 158 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 158 V C 2.537 178.533 176.094 -0.164 0.000 1.051 158 V CA 2.682 64.853 62.300 -0.214 0.000 1.018 158 V CB -0.712 30.865 31.823 -0.410 0.000 0.641 158 V HN 0.513 nan 8.190 nan 0.000 0.445 159 T N -0.872 113.630 114.554 -0.087 0.000 2.746 159 T HA -0.260 4.088 4.350 -0.003 0.000 0.267 159 T C 1.738 176.383 174.700 -0.091 0.000 1.039 159 T CA 1.747 63.818 62.100 -0.049 0.000 1.142 159 T CB -0.412 68.466 68.868 0.017 0.000 0.866 159 T HN 0.514 nan 8.240 nan 0.000 0.444 160 E N 0.393 120.574 120.200 -0.031 0.000 2.204 160 E HA -0.004 4.344 4.350 -0.003 0.000 0.194 160 E C 1.594 178.107 176.600 -0.146 0.000 0.989 160 E CA 0.887 57.250 56.400 -0.061 0.000 0.824 160 E CB -0.650 29.038 29.700 -0.019 0.000 0.756 160 E HN 0.669 nan 8.360 nan 0.000 0.477 161 F N -0.440 119.369 119.950 -0.234 0.000 2.219 161 F HA 0.177 4.703 4.527 -0.001 0.000 0.294 161 F C 2.309 177.866 175.800 -0.406 0.000 1.086 161 F CA 1.132 58.979 58.000 -0.254 0.000 1.330 161 F CB -0.397 38.471 39.000 -0.220 0.000 1.047 161 F HN 0.207 nan 8.300 nan 0.000 0.495 162 G N -0.146 108.324 108.800 -0.550 0.000 2.448 162 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.219 162 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.219 162 G C 0.957 175.492 174.900 -0.607 0.000 1.127 162 G CA 0.596 44.923 45.100 -1.287 0.000 0.766 162 G HN 0.428 nan 8.290 nan 0.000 0.552 166 I N 0.826 121.369 120.570 -0.046 0.000 2.235 166 I HA -0.070 4.098 4.170 -0.003 0.000 0.241 166 I C 2.204 178.318 176.117 -0.005 0.000 1.085 166 I CA 2.063 63.366 61.300 0.006 0.000 1.378 166 I CB -0.959 37.064 38.000 0.039 0.000 1.076 166 I HN 0.335 nan 8.210 nan 0.000 0.415 167 K N 1.177 121.561 120.400 -0.025 0.000 2.152 167 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 167 K C 2.025 178.610 176.600 -0.026 0.000 1.048 167 K CA 1.515 57.788 56.287 -0.024 0.000 0.933 167 K CB 0.112 32.587 32.500 -0.041 0.000 0.721 167 K HN 0.279 nan 8.250 nan 0.000 0.447 168 A N 0.340 123.135 122.820 -0.042 0.000 1.984 168 A HA 0.136 4.454 4.320 -0.003 0.000 0.214 168 A C 2.161 179.724 177.584 -0.035 0.000 1.173 168 A CA 1.069 53.080 52.037 -0.043 0.000 0.673 168 A CB -0.323 18.639 19.000 -0.064 0.000 0.830 168 A HN 0.393 nan 8.150 nan 0.000 0.453 169 A N 0.464 123.261 122.820 -0.038 0.000 1.872 169 A HA -0.097 4.221 4.320 -0.003 0.000 0.214 169 A C 2.112 179.695 177.584 -0.001 0.000 1.187 169 A CA 1.814 53.823 52.037 -0.047 0.000 0.614 169 A CB -0.472 18.490 19.000 -0.062 0.000 0.826 169 A HN 0.521 nan 8.150 nan 0.000 0.442 170 K N 0.186 120.601 120.400 0.026 0.000 2.044 170 K HA -0.230 4.088 4.320 -0.003 0.000 0.210 170 K C 1.710 178.343 176.600 0.055 0.000 1.049 170 K CA 1.920 58.242 56.287 0.058 0.000 0.927 170 K CB -0.299 32.231 32.500 0.049 0.000 0.713 170 K HN 0.578 nan 8.250 nan 0.000 0.443 171 E N 0.045 120.265 120.200 0.033 0.000 2.267 171 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 171 E C 1.826 178.459 176.600 0.055 0.000 0.998 171 E CA 1.084 57.506 56.400 0.036 0.000 0.830 171 E CB 0.182 29.891 29.700 0.015 0.000 0.751 171 E HN 0.195 nan 8.360 nan 0.000 0.491 172 V N 0.113 120.056 119.914 0.048 0.000 2.575 172 V HA -0.128 3.990 4.120 -0.003 0.000 0.242 172 V C 2.182 178.357 176.094 0.134 0.000 1.045 172 V CA 1.524 63.865 62.300 0.069 0.000 1.065 172 V CB -0.214 31.610 31.823 0.000 0.000 0.717 172 V HN 0.230 nan 8.190 nan 0.000 0.467 173 T N 0.917 115.536 114.554 0.109 0.000 2.759 173 T HA -0.130 4.218 4.350 -0.003 0.000 0.269 173 T C 1.837 176.695 174.700 0.263 0.000 1.042 173 T CA 1.608 63.823 62.100 0.192 0.000 1.140 173 T CB -0.207 68.781 68.868 0.200 0.000 0.864 173 T HN 0.240 nan 8.240 nan 0.000 0.455 174 L N 0.391 121.723 121.223 0.181 0.000 2.084 174 L HA 0.109 4.447 4.340 -0.003 0.000 0.202 174 L C 3.108 180.065 176.870 0.146 0.000 1.074 174 L CA 1.000 55.930 54.840 0.150 0.000 0.757 174 L CB -0.776 41.342 42.059 0.099 0.000 0.918 174 L HN 0.208 nan 8.230 nan 0.000 0.444 175 A N -0.525 122.375 122.820 0.134 0.000 2.032 175 A HA -0.294 4.024 4.320 -0.003 0.000 0.221 175 A C 2.131 179.811 177.584 0.160 0.000 1.165 175 A CA 1.613 53.720 52.037 0.117 0.000 0.645 175 A CB -0.832 18.229 19.000 0.102 0.000 0.807 175 A HN 0.492 nan 8.150 nan 0.000 0.453 176 Y N 0.961 121.317 120.300 0.093 0.000 2.036 176 Y HA 0.091 4.639 4.550 -0.003 0.000 0.273 176 Y C 1.602 177.554 175.900 0.086 0.000 1.135 176 Y CA 0.746 58.916 58.100 0.116 0.000 1.106 176 Y CB -1.165 37.416 38.460 0.200 0.000 0.976 176 Y HN 0.249 nan 8.280 nan 0.000 0.483 177 G N 0.921 109.744 108.800 0.038 0.000 2.225 177 G HA2 0.352 4.310 3.960 -0.003 0.000 0.245 177 G HA3 0.352 4.310 3.960 -0.003 0.000 0.245 177 G C 0.428 175.268 174.900 -0.100 0.000 1.249 177 G CA 0.283 45.313 45.100 -0.117 0.000 0.919 177 G HN 1.152 nan 8.290 nan 0.000 0.486 178 G N 0.000 108.708 108.800 -0.153 0.000 5.446 178 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 178 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 178 G CA 0.000 45.046 45.100 -0.091 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925