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 1ygz_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLEKLEVSHD ADSLCVVIEI SKHSNIKYEL DKESGALXVD RVLYGAQNYP DATA SEQUENCE ANYGFVPNTL GSDGDPVDAL VLSDVAFQAG SVVKARLVGV LNXEDESGXD DATA SEQUENCE EKLIALPIDK IDPTHSYVKD IDDLSKHTLD KIKHFFETYK DLEPNKWVKV DATA SEQUENCE KGFENKESAI KVLEKAIKAY Q 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.067 53.050 0.028 0.000 0.885 2 N CB 0.000 38.499 38.487 0.019 0.000 1.341 3 L N 0.785 122.040 121.223 0.053 0.000 2.089 3 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 3 L C 2.152 179.053 176.870 0.051 0.000 1.079 3 L CA 1.690 56.568 54.840 0.063 0.000 0.758 3 L CB -0.168 41.965 42.059 0.122 0.000 0.891 3 L HN 0.587 nan 8.230 nan 0.000 0.433 4 E N 0.171 120.404 120.200 0.054 0.000 2.097 4 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 4 E C 1.150 177.768 176.600 0.030 0.000 1.000 4 E CA 1.274 57.704 56.400 0.050 0.000 0.804 4 E CB -0.006 29.723 29.700 0.048 0.000 0.740 4 E HN 0.463 nan 8.360 nan 0.000 0.454 5 K N 0.653 121.064 120.400 0.018 0.000 2.811 5 K HA 0.158 4.477 4.320 -0.000 0.000 0.217 5 K C -0.617 175.977 176.600 -0.009 0.000 1.115 5 K CA -0.261 56.029 56.287 0.005 0.000 1.179 5 K CB 0.331 32.833 32.500 0.004 0.000 0.994 5 K HN -0.058 nan 8.250 nan 0.000 0.464 6 L N 1.394 122.609 121.223 -0.015 0.000 2.298 6 L HA 0.176 4.515 4.340 -0.000 0.000 0.284 6 L C -0.117 176.717 176.870 -0.058 0.000 1.013 6 L CA -0.438 54.380 54.840 -0.036 0.000 0.824 6 L CB 1.260 43.296 42.059 -0.038 0.000 1.221 6 L HN 0.131 nan 8.230 nan 0.000 0.418 7 E N 4.309 124.469 120.200 -0.066 0.000 2.614 7 E HA -0.022 4.328 4.350 -0.000 0.000 0.245 7 E C -1.194 175.326 176.600 -0.133 0.000 1.039 7 E CA 0.115 56.462 56.400 -0.088 0.000 0.948 7 E CB 0.716 30.369 29.700 -0.079 0.000 0.937 7 E HN 0.528 nan 8.360 nan 0.000 0.498 8 V N 4.250 124.055 119.914 -0.183 0.000 2.481 8 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 8 V C -0.349 175.494 176.094 -0.419 0.000 1.042 8 V CA -0.238 61.881 62.300 -0.302 0.000 0.928 8 V CB 1.855 33.465 31.823 -0.355 0.000 0.986 8 V HN 0.656 nan 8.190 nan 0.000 0.462 9 S N 4.846 120.307 115.700 -0.398 0.000 2.456 9 S HA 0.517 4.987 4.470 -0.000 0.000 0.316 9 S C -0.113 174.304 174.600 -0.304 0.000 1.089 9 S CA -0.611 57.404 58.200 -0.309 0.000 1.101 9 S CB 0.376 63.477 63.200 -0.165 0.000 0.995 9 S HN 0.879 nan 8.310 nan 0.000 0.468 10 H N 2.335 121.370 119.070 -0.059 0.000 2.528 10 H HA 0.238 4.794 4.556 -0.000 0.000 0.282 10 H C -0.352 174.950 175.328 -0.043 0.000 1.097 10 H CA -0.400 55.615 56.048 -0.054 0.000 1.121 10 H CB -0.095 29.635 29.762 -0.053 0.000 1.590 10 H HN 0.597 nan 8.280 nan 0.000 0.553 11 D N 0.315 120.740 120.400 0.042 0.000 2.348 11 D HA 0.186 4.826 4.640 -0.000 0.000 0.253 11 D C 1.422 177.726 176.300 0.007 0.000 1.161 11 D CA 0.083 54.092 54.000 0.016 0.000 0.876 11 D CB 1.240 42.034 40.800 -0.010 0.000 1.160 11 D HN 0.143 nan 8.370 nan 0.000 0.459 12 A N 4.193 127.016 122.820 0.005 0.000 1.997 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 12 A C 1.431 179.006 177.584 -0.016 0.000 1.172 12 A CA 1.569 53.603 52.037 -0.005 0.000 0.645 12 A CB -0.202 18.795 19.000 -0.006 0.000 0.813 12 A HN 0.714 nan 8.150 nan 0.000 0.454 13 D N -1.325 119.064 120.400 -0.018 0.000 2.368 13 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 13 D C -0.054 176.224 176.300 -0.035 0.000 1.112 13 D CA 0.556 54.540 54.000 -0.027 0.000 0.834 13 D CB 0.411 41.197 40.800 -0.022 0.000 0.953 13 D HN 0.223 nan 8.370 nan 0.000 0.505 14 S N 1.050 116.728 115.700 -0.037 0.000 2.680 14 S HA 0.200 4.669 4.470 -0.000 0.000 0.140 14 S C -1.339 173.227 174.600 -0.056 0.000 1.357 14 S CA -0.621 57.548 58.200 -0.052 0.000 1.201 14 S CB -0.180 62.990 63.200 -0.050 0.000 1.547 14 S HN 0.015 nan 8.310 nan 0.000 0.411 15 L N 3.285 124.474 121.223 -0.057 0.000 2.282 15 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 15 L C -0.246 176.570 176.870 -0.089 0.000 1.033 15 L CA -0.457 54.353 54.840 -0.049 0.000 0.807 15 L CB 0.826 42.868 42.059 -0.030 0.000 1.209 15 L HN 0.624 nan 8.230 nan 0.000 0.423 16 C N 5.795 125.032 119.300 -0.106 0.000 2.442 16 C HA 0.548 5.008 4.460 -0.000 0.000 0.362 16 C C -0.014 174.883 174.990 -0.155 0.000 1.242 16 C CA -0.481 58.450 59.018 -0.145 0.000 1.741 16 C CB -0.860 26.775 27.740 -0.175 0.000 2.378 16 C HN 0.563 nan 8.230 nan 0.000 0.549 17 V N 7.522 127.320 119.914 -0.193 0.000 2.444 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.294 17 V C -0.015 175.889 176.094 -0.317 0.000 1.022 17 V CA -0.553 61.602 62.300 -0.242 0.000 0.850 17 V CB 1.536 33.244 31.823 -0.192 0.000 0.992 17 V HN 0.587 nan 8.190 nan 0.000 0.426 18 V N 6.148 125.756 119.914 -0.509 0.000 2.455 18 V HA 0.303 4.423 4.120 -0.000 0.000 0.273 18 V C 0.309 176.177 176.094 -0.377 0.000 1.045 18 V CA -0.295 61.700 62.300 -0.508 0.000 0.976 18 V CB 1.138 32.490 31.823 -0.785 0.000 0.993 18 V HN 0.554 nan 8.190 nan 0.000 0.475 19 I N 4.922 125.382 120.570 -0.183 0.000 2.519 19 I HA 0.300 4.469 4.170 -0.000 0.000 0.287 19 I C 1.085 177.211 176.117 0.014 0.000 1.047 19 I CA 0.320 61.590 61.300 -0.049 0.000 1.381 19 I CB 1.077 39.079 38.000 0.002 0.000 1.417 19 I HN 0.759 nan 8.210 nan 0.000 0.540 20 E N 4.934 125.196 120.200 0.104 0.000 2.571 20 E HA 0.355 4.705 4.350 -0.000 0.000 0.222 20 E C -0.334 176.328 176.600 0.104 0.000 0.904 20 E CA 0.226 56.711 56.400 0.142 0.000 1.157 20 E CB 1.415 31.265 29.700 0.251 0.000 1.158 20 E HN 0.452 nan 8.360 nan 0.000 0.540 21 I N 2.050 122.647 120.570 0.045 0.000 2.529 21 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 21 I C -0.380 175.718 176.117 -0.033 0.000 1.088 21 I CA -0.814 60.442 61.300 -0.074 0.000 1.062 21 I CB 2.047 39.750 38.000 -0.494 0.000 1.218 21 I HN -0.082 nan 8.210 nan 0.000 0.442 22 S N 5.036 120.737 115.700 0.002 0.000 2.545 22 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 22 S C -0.045 174.550 174.600 -0.009 0.000 1.299 22 S CA -0.718 57.484 58.200 0.004 0.000 1.048 22 S CB 1.352 64.549 63.200 -0.005 0.000 0.938 22 S HN 0.646 nan 8.310 nan 0.000 0.496 23 K N 2.024 122.382 120.400 -0.069 0.000 2.511 23 K HA -0.162 4.158 4.320 -0.000 0.000 0.277 23 K C 0.133 176.645 176.600 -0.146 0.000 1.025 23 K CA 1.223 57.406 56.287 -0.173 0.000 1.112 23 K CB -0.444 31.834 32.500 -0.369 0.000 0.859 23 K HN 1.012 nan 8.250 nan 0.000 0.485 24 H N -0.469 118.640 119.070 0.065 0.000 4.059 24 H HA -0.190 4.366 4.556 -0.000 0.000 0.139 24 H C -0.142 175.254 175.328 0.114 0.000 0.756 24 H CA 0.662 56.749 56.048 0.066 0.000 1.257 24 H CB -1.152 28.631 29.762 0.035 0.000 0.775 24 H HN 0.599 nan 8.280 nan 0.000 0.511 25 S N 1.470 117.318 115.700 0.246 0.000 2.549 25 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 25 S C 1.293 176.088 174.600 0.325 0.000 1.321 25 S CA 0.037 58.374 58.200 0.230 0.000 1.054 25 S CB 0.581 63.891 63.200 0.183 0.000 0.899 25 S HN 0.521 nan 8.310 nan 0.000 0.497 26 N N 4.936 123.792 118.700 0.261 0.000 2.280 26 N HA 0.068 4.808 4.740 -0.000 0.000 0.192 26 N C -0.152 175.497 175.510 0.232 0.000 1.109 26 N CA -0.039 53.178 53.050 0.279 0.000 0.855 26 N CB -0.027 38.569 38.487 0.181 0.000 0.974 26 N HN 0.585 nan 8.380 nan 0.000 0.482 27 I N 1.522 122.189 120.570 0.162 0.000 2.304 27 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 27 I C 0.272 176.349 176.117 -0.066 0.000 1.018 27 I CA -0.675 60.617 61.300 -0.013 0.000 1.260 27 I CB 1.231 39.144 38.000 -0.146 0.000 1.390 27 I HN -0.047 nan 8.210 nan 0.000 0.475 28 K N 7.758 128.110 120.400 -0.079 0.000 2.231 28 K HA 0.252 4.572 4.320 -0.000 0.000 0.275 28 K C -0.987 175.516 176.600 -0.161 0.000 1.105 28 K CA -0.314 55.920 56.287 -0.087 0.000 0.931 28 K CB 0.335 32.858 32.500 0.038 0.000 1.296 28 K HN 0.329 nan 8.250 nan 0.000 0.446 29 Y N 1.914 122.194 120.300 -0.033 0.000 2.289 29 Y HA 0.215 4.765 4.550 -0.000 0.000 0.332 29 Y C 0.192 176.105 175.900 0.022 0.000 1.324 29 Y CA -0.177 57.927 58.100 0.007 0.000 1.478 29 Y CB 0.904 39.373 38.460 0.015 0.000 1.378 29 Y HN 0.545 nan 8.280 nan 0.000 0.558 30 E N 1.446 121.779 120.200 0.222 0.000 2.454 30 E HA 0.152 4.502 4.350 -0.000 0.000 0.315 30 E C -1.809 174.887 176.600 0.159 0.000 0.907 30 E CA -0.540 55.957 56.400 0.163 0.000 0.797 30 E CB 0.966 30.719 29.700 0.089 0.000 1.396 30 E HN 0.499 nan 8.360 nan 0.000 0.389 31 L N 3.615 124.957 121.223 0.198 0.000 2.490 31 L HA 0.272 4.612 4.340 -0.000 0.000 0.274 31 L C -0.480 176.458 176.870 0.113 0.000 1.201 31 L CA 0.894 55.839 54.840 0.176 0.000 0.869 31 L CB 0.831 43.046 42.059 0.260 0.000 1.123 31 L HN 0.691 nan 8.230 nan 0.000 0.484 32 D N 3.991 124.444 120.400 0.089 0.000 2.329 32 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 32 D C 0.883 177.219 176.300 0.060 0.000 1.088 32 D CA -0.500 53.533 54.000 0.056 0.000 0.835 32 D CB 1.132 41.960 40.800 0.047 0.000 1.078 32 D HN 0.395 nan 8.370 nan 0.000 0.495 33 K N 3.170 123.597 120.400 0.046 0.000 2.052 33 K HA -0.221 4.098 4.320 -0.000 0.000 0.215 33 K C 1.340 177.972 176.600 0.053 0.000 1.053 33 K CA 1.578 57.899 56.287 0.057 0.000 0.934 33 K CB -0.329 32.193 32.500 0.038 0.000 0.717 33 K HN 0.482 nan 8.250 nan 0.000 0.450 34 E N 0.775 120.999 120.200 0.039 0.000 2.006 34 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 34 E C 2.177 178.799 176.600 0.036 0.000 0.993 34 E CA 1.785 58.206 56.400 0.034 0.000 0.808 34 E CB -0.591 29.124 29.700 0.025 0.000 0.764 34 E HN 0.410 nan 8.360 nan 0.000 0.449 35 S N -0.828 114.893 115.700 0.036 0.000 2.368 35 S HA -0.064 4.405 4.470 -0.000 0.000 0.225 35 S C 1.786 176.411 174.600 0.040 0.000 1.030 35 S CA 1.442 59.663 58.200 0.035 0.000 0.999 35 S CB -0.526 62.695 63.200 0.036 0.000 0.844 35 S HN 0.494 nan 8.310 nan 0.000 0.459 36 G N 0.746 109.577 108.800 0.051 0.000 2.137 36 G HA2 0.024 3.984 3.960 -0.000 0.000 0.237 36 G HA3 0.024 3.984 3.960 -0.000 0.000 0.237 36 G C 0.068 175.001 174.900 0.055 0.000 1.002 36 G CA 0.148 45.283 45.100 0.058 0.000 0.702 36 G HN 1.387 nan 8.290 nan 0.000 0.515 37 A N -0.429 122.425 122.820 0.058 0.000 2.312 37 A HA 0.867 5.187 4.320 -0.000 0.000 0.326 37 A C 0.421 178.054 177.584 0.081 0.000 1.172 37 A CA -0.549 51.523 52.037 0.058 0.000 0.821 37 A CB 1.167 20.198 19.000 0.052 0.000 1.166 37 A HN 0.754 nan 8.150 nan 0.000 0.493 41 D N 2.867 123.214 120.400 -0.088 0.000 2.183 41 D HA 0.170 4.810 4.640 -0.000 0.000 0.205 41 D C 0.820 177.103 176.300 -0.028 0.000 0.962 41 D CA 1.189 55.168 54.000 -0.035 0.000 0.849 41 D CB 0.455 41.248 40.800 -0.011 0.000 0.978 41 D HN 0.607 nan 8.370 nan 0.000 0.488 42 R N -0.998 119.475 120.500 -0.045 0.000 3.197 42 R HA 0.234 4.573 4.340 -0.000 0.000 0.261 42 R C -2.197 174.122 176.300 0.031 0.000 1.015 42 R CA -0.588 55.522 56.100 0.017 0.000 0.949 42 R CB 0.508 30.835 30.300 0.047 0.000 1.256 42 R HN -0.143 nan 8.270 nan 0.000 0.514 43 V N 4.882 124.842 119.914 0.077 0.000 2.481 43 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 43 V C 0.642 176.851 176.094 0.193 0.000 1.042 43 V CA -0.817 61.535 62.300 0.086 0.000 0.928 43 V CB 1.535 33.375 31.823 0.030 0.000 0.986 43 V HN 0.605 nan 8.190 nan 0.000 0.462 44 L N 5.207 126.537 121.223 0.178 0.000 2.660 44 L HA -0.031 4.309 4.340 -0.000 0.000 0.272 44 L C 1.001 178.011 176.870 0.233 0.000 1.194 44 L CA 0.123 55.072 54.840 0.183 0.000 0.945 44 L CB -0.327 41.823 42.059 0.150 0.000 1.212 44 L HN 0.705 nan 8.230 nan 0.000 0.490 45 Y N 2.572 122.847 120.300 -0.042 0.000 2.333 45 Y HA -0.067 4.482 4.550 -0.000 0.000 0.290 45 Y C 1.726 177.607 175.900 -0.031 0.000 1.144 45 Y CA 0.457 58.532 58.100 -0.042 0.000 1.228 45 Y CB -0.454 37.967 38.460 -0.065 0.000 0.985 45 Y HN 0.621 nan 8.280 nan 0.000 0.542 46 G N -1.410 107.470 108.800 0.133 0.000 2.531 46 G HA2 0.493 4.453 3.960 -0.000 0.000 0.313 46 G HA3 0.493 4.453 3.960 -0.000 0.000 0.313 46 G C -0.493 174.449 174.900 0.069 0.000 1.238 46 G CA -0.306 44.837 45.100 0.072 0.000 0.994 46 G HN 0.205 nan 8.290 nan 0.000 0.493 47 A N 0.008 122.864 122.820 0.061 0.000 3.118 47 A HA 0.503 4.822 4.320 -0.000 0.000 0.256 47 A C 0.580 178.214 177.584 0.083 0.000 1.667 47 A CA -0.045 52.030 52.037 0.064 0.000 1.338 47 A CB -0.561 18.469 19.000 0.050 0.000 1.127 47 A HN 0.580 nan 8.150 nan 0.000 0.634 48 Q N 0.533 120.396 119.800 0.105 0.000 3.017 48 Q HA 0.598 4.938 4.340 -0.000 0.000 0.299 48 Q C -0.983 175.125 176.000 0.181 0.000 1.046 48 Q CA -1.165 54.732 55.803 0.156 0.000 0.821 48 Q CB 1.721 30.567 28.738 0.180 0.000 1.481 48 Q HN 0.746 nan 8.270 nan 0.000 0.494 49 N N -0.699 118.139 118.700 0.231 0.000 2.928 49 N HA 0.096 4.836 4.740 -0.000 0.000 0.247 49 N C -1.697 173.797 175.510 -0.027 0.000 1.141 49 N CA -0.537 52.625 53.050 0.187 0.000 0.977 49 N CB 0.253 38.841 38.487 0.168 0.000 1.663 49 N HN 0.416 nan 8.380 nan 0.000 0.509 50 Y N 0.991 121.209 120.300 -0.137 0.000 2.904 50 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 50 Y C -1.074 174.573 175.900 -0.421 0.000 1.263 50 Y CA -0.145 57.628 58.100 -0.545 0.000 1.547 50 Y CB 0.234 38.563 38.460 -0.218 0.000 1.272 50 Y HN 0.487 nan 8.280 nan 0.000 0.596 51 P HA 0.129 nan 4.420 nan 0.000 0.241 51 P C -0.592 176.658 177.300 -0.084 0.000 1.191 51 P CA 1.051 64.026 63.100 -0.208 0.000 0.771 51 P CB 0.587 32.147 31.700 -0.234 0.000 0.929 52 A N -1.436 121.363 122.820 -0.035 0.000 2.549 52 A HA 0.318 4.638 4.320 -0.000 0.000 0.291 52 A C -1.232 176.399 177.584 0.077 0.000 1.034 52 A CA -0.811 51.224 52.037 -0.002 0.000 0.655 52 A CB 0.156 19.177 19.000 0.036 0.000 1.299 52 A HN -0.223 nan 8.150 nan 0.000 0.427 53 N N 0.549 119.291 118.700 0.071 0.000 2.412 53 N HA 0.161 4.901 4.740 -0.000 0.000 0.258 53 N C -1.027 174.589 175.510 0.176 0.000 1.236 53 N CA 1.075 54.198 53.050 0.122 0.000 0.882 53 N CB 0.328 38.941 38.487 0.211 0.000 1.066 53 N HN 0.627 nan 8.380 nan 0.000 0.465 54 Y N 0.293 120.601 120.300 0.013 0.000 2.409 54 Y HA 0.574 5.124 4.550 -0.000 0.000 0.343 54 Y C 0.339 176.258 175.900 0.032 0.000 0.973 54 Y CA -0.504 57.627 58.100 0.050 0.000 1.064 54 Y CB 1.258 39.739 38.460 0.036 0.000 1.207 54 Y HN 0.567 nan 8.280 nan 0.000 0.452 55 G N 3.636 112.527 108.800 0.151 0.000 2.871 55 G HA2 0.529 4.489 3.960 -0.000 0.000 0.282 55 G HA3 0.529 4.489 3.960 -0.000 0.000 0.282 55 G C -1.840 173.146 174.900 0.142 0.000 1.212 55 G CA -0.461 44.736 45.100 0.161 0.000 0.812 55 G HN 0.799 nan 8.290 nan 0.000 0.547 56 F N -1.474 118.490 119.950 0.023 0.000 2.686 56 F HA 0.768 5.294 4.527 -0.000 0.000 0.311 56 F C -1.237 174.559 175.800 -0.007 0.000 1.128 56 F CA -1.546 56.457 58.000 0.005 0.000 0.946 56 F CB 1.329 40.372 39.000 0.070 0.000 1.336 56 F HN 0.415 nan 8.300 nan 0.000 0.457 57 V N 2.711 122.788 119.914 0.272 0.000 2.407 57 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 57 V C -2.187 174.096 176.094 0.315 0.000 1.037 57 V CA -1.886 60.496 62.300 0.137 0.000 0.900 57 V CB 1.025 32.902 31.823 0.090 0.000 0.983 57 V HN 0.618 nan 8.190 nan 0.000 0.459 58 P HA 0.080 nan 4.420 nan 0.000 0.269 58 P C 0.231 177.579 177.300 0.080 0.000 1.217 58 P CA 0.049 63.281 63.100 0.220 0.000 0.783 58 P CB 0.058 31.790 31.700 0.053 0.000 0.898 59 N N -2.194 116.434 118.700 -0.121 0.000 2.707 59 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 59 N C -0.432 174.484 175.510 -0.989 0.000 0.998 59 N CA 0.757 53.266 53.050 -0.901 0.000 0.751 59 N CB -1.098 36.945 38.487 -0.739 0.000 0.920 59 N HN 0.444 nan 8.380 nan 0.000 0.539 60 T N -0.087 114.299 114.554 -0.281 0.000 2.912 60 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 60 T C -1.715 173.090 174.700 0.175 0.000 1.052 60 T CA -0.806 61.264 62.100 -0.050 0.000 0.996 60 T CB 1.477 70.301 68.868 -0.074 0.000 1.070 60 T HN 0.165 nan 8.240 nan 0.000 0.465 61 L N 4.166 125.496 121.223 0.179 0.000 2.376 61 L HA 0.895 5.235 4.340 -0.000 0.000 0.275 61 L C 0.008 176.912 176.870 0.056 0.000 0.987 61 L CA 0.068 54.982 54.840 0.124 0.000 0.828 61 L CB 1.384 43.513 42.059 0.116 0.000 1.249 61 L HN 0.849 nan 8.230 nan 0.000 0.409 62 G N 1.507 110.327 108.800 0.034 0.000 2.735 62 G HA2 0.455 4.415 3.960 -0.000 0.000 0.301 62 G HA3 0.455 4.415 3.960 -0.000 0.000 0.301 62 G C -0.638 174.267 174.900 0.009 0.000 1.279 62 G CA -0.255 44.855 45.100 0.017 0.000 1.019 62 G HN 0.754 nan 8.290 nan 0.000 0.497 63 S N 0.226 115.927 115.700 0.003 0.000 3.944 63 S HA 0.241 4.711 4.470 -0.000 0.000 0.215 63 S C 0.046 174.644 174.600 -0.004 0.000 1.220 63 S CA 0.369 58.568 58.200 -0.001 0.000 0.950 63 S CB -0.240 62.959 63.200 -0.002 0.000 1.615 63 S HN 0.783 nan 8.310 nan 0.000 0.466 64 D N -0.504 119.894 120.400 -0.003 0.000 2.788 64 D HA 0.007 4.647 4.640 -0.000 0.000 0.447 64 D C 0.970 177.265 176.300 -0.009 0.000 1.215 64 D CA 0.149 54.145 54.000 -0.007 0.000 1.028 64 D CB -1.011 39.790 40.800 0.002 0.000 1.694 64 D HN 0.828 nan 8.370 nan 0.000 0.352 65 G N 0.754 109.548 108.800 -0.009 0.000 2.196 65 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 65 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 65 G C -0.226 174.662 174.900 -0.020 0.000 0.975 65 G CA 1.162 46.253 45.100 -0.015 0.000 0.648 65 G HN 0.536 nan 8.290 nan 0.000 0.538 66 D N 0.244 120.633 120.400 -0.019 0.000 2.419 66 D HA 0.504 5.143 4.640 -0.000 0.000 0.234 66 D C -2.673 173.614 176.300 -0.022 0.000 1.014 66 D CA -1.564 52.407 54.000 -0.048 0.000 0.919 66 D CB 1.668 42.434 40.800 -0.058 0.000 1.366 66 D HN -0.031 nan 8.370 nan 0.000 0.490 67 P HA -0.048 nan 4.420 nan 0.000 0.270 67 P C -0.093 177.249 177.300 0.070 0.000 1.223 67 P CA -0.398 62.724 63.100 0.036 0.000 0.785 67 P CB 0.548 32.288 31.700 0.065 0.000 0.923 68 V N 3.233 123.193 119.914 0.077 0.000 2.509 68 V HA -0.029 4.091 4.120 -0.000 0.000 0.297 68 V C 0.093 176.235 176.094 0.081 0.000 1.014 68 V CA 0.334 62.667 62.300 0.054 0.000 1.127 68 V CB -0.698 31.134 31.823 0.017 0.000 0.925 68 V HN 0.431 nan 8.190 nan 0.000 0.480 69 D N 5.310 125.743 120.400 0.056 0.000 2.368 69 D HA 0.548 5.188 4.640 -0.000 0.000 0.240 69 D C 0.031 176.231 176.300 -0.166 0.000 1.169 69 D CA 0.861 54.854 54.000 -0.011 0.000 0.906 69 D CB 1.654 42.462 40.800 0.013 0.000 1.187 69 D HN 0.978 nan 8.370 nan 0.000 0.435 70 A N 1.006 123.621 122.820 -0.342 0.000 2.594 70 A HA 0.630 4.949 4.320 -0.000 0.000 0.295 70 A C -1.286 176.096 177.584 -0.337 0.000 1.071 70 A CA -0.677 51.196 52.037 -0.274 0.000 0.685 70 A CB 1.260 20.176 19.000 -0.140 0.000 1.285 70 A HN 0.441 nan 8.150 nan 0.000 0.405 71 L N 0.796 121.915 121.223 -0.173 0.000 2.342 71 L HA 0.676 5.015 4.340 -0.000 0.000 0.271 71 L C -0.844 176.014 176.870 -0.019 0.000 1.008 71 L CA -1.031 53.774 54.840 -0.058 0.000 0.818 71 L CB 2.200 44.275 42.059 0.026 0.000 1.296 71 L HN 0.428 nan 8.230 nan 0.000 0.427 72 V N 3.680 123.611 119.914 0.030 0.000 2.320 72 V HA 0.182 4.302 4.120 -0.000 0.000 0.257 72 V C -0.124 176.026 176.094 0.092 0.000 0.996 72 V CA -0.585 61.741 62.300 0.044 0.000 0.928 72 V CB 0.805 32.651 31.823 0.039 0.000 1.169 72 V HN 0.447 nan 8.190 nan 0.000 0.475 73 L N 3.574 124.828 121.223 0.052 0.000 2.667 73 L HA 0.291 4.630 4.340 -0.000 0.000 0.278 73 L C 0.740 177.665 176.870 0.092 0.000 1.217 73 L CA 1.359 56.223 54.840 0.040 0.000 0.935 73 L CB -0.295 41.753 42.059 -0.018 0.000 1.193 73 L HN 0.839 nan 8.230 nan 0.000 0.493 74 S N 0.214 115.969 115.700 0.092 0.000 2.615 74 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 74 S C 0.031 174.664 174.600 0.056 0.000 1.161 74 S CA -0.823 57.459 58.200 0.137 0.000 0.817 74 S CB 1.181 64.479 63.200 0.163 0.000 1.131 74 S HN 0.447 nan 8.310 nan 0.000 0.467 75 D N 0.312 120.750 120.400 0.063 0.000 2.347 75 D HA 0.179 4.818 4.640 -0.000 0.000 0.213 75 D C 1.001 177.246 176.300 -0.093 0.000 0.985 75 D CA 1.093 55.105 54.000 0.020 0.000 0.879 75 D CB 0.243 41.073 40.800 0.049 0.000 0.919 75 D HN 0.630 nan 8.370 nan 0.000 0.526 76 V N -2.614 117.173 119.914 -0.213 0.000 3.177 76 V HA 0.874 4.994 4.120 -0.000 0.000 0.319 76 V C -0.560 175.207 176.094 -0.545 0.000 1.125 76 V CA -1.401 60.688 62.300 -0.352 0.000 1.029 76 V CB 1.764 33.337 31.823 -0.416 0.000 1.119 76 V HN -0.108 nan 8.190 nan 0.000 0.452 77 A N 1.290 123.808 122.820 -0.504 0.000 2.291 77 A HA 0.809 5.128 4.320 -0.000 0.000 0.311 77 A C -0.846 176.467 177.584 -0.453 0.000 1.224 77 A CA -0.452 51.330 52.037 -0.426 0.000 0.821 77 A CB 0.142 19.021 19.000 -0.202 0.000 1.172 77 A HN 0.723 nan 8.150 nan 0.000 0.494 78 F N 1.490 121.413 119.950 -0.045 0.000 2.420 78 F HA 0.246 4.773 4.527 -0.001 0.000 0.352 78 F C 1.246 177.014 175.800 -0.055 0.000 1.108 78 F CA 0.002 57.974 58.000 -0.047 0.000 1.162 78 F CB 1.035 40.004 39.000 -0.052 0.000 1.118 78 F HN 0.648 nan 8.300 nan 0.000 0.510 79 Q N 2.775 122.633 119.800 0.096 0.000 2.320 79 Q HA 0.099 4.439 4.340 -0.000 0.000 0.311 79 Q C 0.008 175.999 176.000 -0.015 0.000 1.083 79 Q CA -0.496 55.314 55.803 0.011 0.000 1.001 79 Q CB 0.542 29.278 28.738 -0.004 0.000 1.074 79 Q HN 0.825 nan 8.270 nan 0.000 0.379 80 A N 3.647 126.416 122.820 -0.085 0.000 2.580 80 A HA 0.308 4.627 4.320 -0.000 0.000 0.244 80 A C 1.230 178.738 177.584 -0.126 0.000 1.045 80 A CA 0.877 52.835 52.037 -0.132 0.000 0.761 80 A CB -0.419 18.378 19.000 -0.338 0.000 0.962 80 A HN 1.198 nan 8.150 nan 0.000 0.512 81 G N 1.487 110.246 108.800 -0.068 0.000 2.307 81 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.210 81 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.210 81 G C 0.701 175.571 174.900 -0.051 0.000 1.005 81 G CA 0.574 45.641 45.100 -0.054 0.000 0.634 81 G HN 2.064 nan 8.290 nan 0.000 0.496 82 S N -0.186 115.487 115.700 -0.045 0.000 2.608 82 S HA 0.684 5.154 4.470 -0.000 0.000 0.261 82 S C 0.181 174.718 174.600 -0.105 0.000 1.314 82 S CA 0.145 58.314 58.200 -0.053 0.000 0.992 82 S CB 2.213 65.407 63.200 -0.010 0.000 0.935 82 S HN 1.151 nan 8.310 nan 0.000 0.564 83 V N 0.681 120.515 119.914 -0.133 0.000 2.769 83 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 83 V C -0.334 175.619 176.094 -0.236 0.000 1.061 83 V CA -0.693 61.498 62.300 -0.182 0.000 0.931 83 V CB 1.630 33.361 31.823 -0.153 0.000 1.010 83 V HN 0.875 nan 8.190 nan 0.000 0.433 84 V N 3.427 123.175 119.914 -0.277 0.000 3.048 84 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 84 V C -0.998 174.944 176.094 -0.253 0.000 1.214 84 V CA -0.777 61.322 62.300 -0.335 0.000 0.984 84 V CB 2.464 33.933 31.823 -0.589 0.000 1.054 84 V HN 0.908 nan 8.190 nan 0.000 0.430 85 K N 4.162 124.434 120.400 -0.214 0.000 2.248 85 K HA 0.786 5.106 4.320 -0.000 0.000 0.281 85 K C -0.142 176.373 176.600 -0.143 0.000 1.054 85 K CA 0.116 56.309 56.287 -0.157 0.000 0.903 85 K CB 1.659 34.084 32.500 -0.125 0.000 1.077 85 K HN 0.890 nan 8.250 nan 0.000 0.474 86 A N 3.464 126.213 122.820 -0.119 0.000 2.464 86 A HA 0.742 5.062 4.320 -0.000 0.000 0.268 86 A C -0.998 176.545 177.584 -0.068 0.000 1.244 86 A CA -0.910 51.071 52.037 -0.094 0.000 0.871 86 A CB 1.071 20.015 19.000 -0.093 0.000 1.400 86 A HN 0.848 nan 8.150 nan 0.000 0.455 87 R N -0.149 120.319 120.500 -0.055 0.000 2.621 87 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 87 R C -1.802 174.475 176.300 -0.038 0.000 0.998 87 R CA -0.669 55.406 56.100 -0.043 0.000 0.895 87 R CB 0.879 31.154 30.300 -0.041 0.000 1.195 87 R HN 0.473 nan 8.270 nan 0.000 0.450 88 L N 3.272 124.477 121.223 -0.030 0.000 2.477 88 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 88 L C 0.839 177.695 176.870 -0.023 0.000 1.157 88 L CA -0.251 54.574 54.840 -0.025 0.000 0.889 88 L CB 1.488 43.536 42.059 -0.019 0.000 1.158 88 L HN 0.643 nan 8.230 nan 0.000 0.473 89 V N 2.977 122.877 119.914 -0.024 0.000 3.605 89 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 89 V C 0.706 176.792 176.094 -0.013 0.000 1.386 89 V CA 1.012 63.296 62.300 -0.026 0.000 1.053 89 V CB 0.441 32.239 31.823 -0.043 0.000 0.857 89 V HN 1.001 nan 8.190 nan 0.000 0.436 90 G N -0.621 108.180 108.800 0.000 0.000 2.367 90 G HA2 0.415 4.374 3.960 -0.000 0.000 0.272 90 G HA3 0.415 4.374 3.960 -0.000 0.000 0.272 90 G C -1.507 173.416 174.900 0.039 0.000 1.271 90 G CA 0.308 45.424 45.100 0.027 0.000 0.893 90 G HN 0.939 nan 8.290 nan 0.000 0.485 91 V N -0.779 119.186 119.914 0.086 0.000 3.106 91 V HA 0.625 4.744 4.120 -0.000 0.000 0.280 91 V C -1.904 174.231 176.094 0.068 0.000 1.525 91 V CA -0.595 61.737 62.300 0.053 0.000 0.999 91 V CB 1.839 33.660 31.823 -0.002 0.000 1.186 91 V HN 1.670 nan 8.190 nan 0.000 0.448 92 L N 6.349 127.536 121.223 -0.060 0.000 2.272 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 92 L C 0.119 176.802 176.870 -0.311 0.000 1.045 92 L CA 0.411 55.038 54.840 -0.354 0.000 0.842 92 L CB 0.736 42.458 42.059 -0.562 0.000 1.224 92 L HN 0.839 nan 8.230 nan 0.000 0.430 96 D N 0.347 120.505 120.400 -0.402 0.000 2.837 96 D HA 0.113 4.753 4.640 -0.000 0.000 0.294 96 D C 1.010 176.291 176.300 -1.698 0.000 1.158 96 D CA -0.140 53.202 54.000 -1.098 0.000 1.073 96 D CB 0.138 40.550 40.800 -0.648 0.000 1.419 96 D HN 0.629 nan 8.370 nan 0.000 0.584 97 E N 0.012 118.920 120.200 -2.154 0.000 2.169 97 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 97 E C 1.154 177.548 176.600 -0.344 0.000 1.016 97 E CA 2.020 57.708 56.400 -1.186 0.000 0.817 97 E CB -0.302 28.955 29.700 -0.739 0.000 0.736 97 E HN 0.254 nan 8.360 nan 0.000 0.462 98 S N -0.196 115.312 115.700 -0.320 0.000 2.406 98 S HA 0.286 4.756 4.470 -0.000 0.000 0.224 98 S C 0.633 175.186 174.600 -0.079 0.000 1.030 98 S CA 0.656 58.776 58.200 -0.134 0.000 0.958 98 S CB 0.511 63.643 63.200 -0.115 0.000 0.811 98 S HN 0.729 nan 8.310 nan 0.000 0.489 102 E N 1.733 121.908 120.200 -0.042 0.000 2.418 102 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 102 E C -0.071 176.475 176.600 -0.091 0.000 1.070 102 E CA -0.011 56.343 56.400 -0.076 0.000 0.931 102 E CB 0.744 30.409 29.700 -0.058 0.000 0.954 102 E HN 0.065 nan 8.360 nan 0.000 0.439 103 K N 2.319 122.630 120.400 -0.150 0.000 2.572 103 K HA 0.284 4.604 4.320 -0.000 0.000 0.244 103 K C -0.629 175.887 176.600 -0.140 0.000 0.965 103 K CA -0.356 55.821 56.287 -0.184 0.000 0.943 103 K CB 0.931 33.232 32.500 -0.332 0.000 1.154 103 K HN 0.451 nan 8.250 nan 0.000 0.447 104 L N 3.343 124.502 121.223 -0.105 0.000 2.514 104 L HA 0.098 4.438 4.340 -0.000 0.000 0.280 104 L C 0.401 177.236 176.870 -0.058 0.000 1.223 104 L CA 0.119 54.919 54.840 -0.066 0.000 0.864 104 L CB 0.123 42.147 42.059 -0.060 0.000 1.118 104 L HN 0.286 nan 8.230 nan 0.000 0.494 105 I N 2.684 123.245 120.570 -0.015 0.000 2.354 105 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 105 I C 0.292 176.397 176.117 -0.019 0.000 0.989 105 I CA -0.112 61.189 61.300 0.002 0.000 1.188 105 I CB 1.054 39.084 38.000 0.049 0.000 1.342 105 I HN 0.704 nan 8.210 nan 0.000 0.457 106 A N 6.905 129.709 122.820 -0.026 0.000 2.602 106 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 106 A C -1.714 175.855 177.584 -0.025 0.000 1.114 106 A CA -0.501 51.516 52.037 -0.033 0.000 0.683 106 A CB 2.058 21.032 19.000 -0.044 0.000 1.281 106 A HN 0.432 nan 8.150 nan 0.000 0.416 107 L N -0.292 120.913 121.223 -0.030 0.000 2.327 107 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 107 L C -2.640 174.212 176.870 -0.029 0.000 1.024 107 L CA -1.857 52.977 54.840 -0.009 0.000 0.825 107 L CB 1.190 43.241 42.059 -0.014 0.000 1.386 107 L HN 0.396 nan 8.230 nan 0.000 0.417 108 P HA 0.236 nan 4.420 nan 0.000 0.274 108 P C -0.179 177.087 177.300 -0.056 0.000 1.246 108 P CA -0.525 62.535 63.100 -0.068 0.000 0.795 108 P CB 0.574 32.242 31.700 -0.055 0.000 1.006 109 I N 2.310 122.836 120.570 -0.074 0.000 2.683 109 I HA -0.105 4.065 4.170 -0.000 0.000 0.286 109 I C 1.596 177.686 176.117 -0.045 0.000 1.175 109 I CA 0.913 62.178 61.300 -0.059 0.000 1.429 109 I CB -0.301 37.659 38.000 -0.065 0.000 1.371 109 I HN 0.376 nan 8.210 nan 0.000 0.569 110 D N 5.125 125.502 120.400 -0.039 0.000 2.172 110 D HA -0.267 4.373 4.640 -0.000 0.000 0.196 110 D C 1.914 178.197 176.300 -0.027 0.000 0.999 110 D CA 1.484 55.464 54.000 -0.033 0.000 0.856 110 D CB 0.005 40.788 40.800 -0.029 0.000 0.934 110 D HN 0.611 nan 8.370 nan 0.000 0.453 111 K N 0.794 121.176 120.400 -0.029 0.000 2.113 111 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 111 K C 2.205 178.791 176.600 -0.024 0.000 1.047 111 K CA 1.095 57.367 56.287 -0.026 0.000 0.928 111 K CB -0.136 32.345 32.500 -0.031 0.000 0.716 111 K HN 0.156 nan 8.250 nan 0.000 0.446 112 I N -0.106 120.446 120.570 -0.029 0.000 2.277 112 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 112 I C 0.296 176.417 176.117 0.007 0.000 1.094 112 I CA 0.899 62.188 61.300 -0.019 0.000 1.393 112 I CB 0.056 38.028 38.000 -0.046 0.000 1.078 112 I HN 0.249 nan 8.210 nan 0.000 0.417 113 D N 0.323 120.724 120.400 0.001 0.000 2.319 113 D HA 0.139 4.779 4.640 -0.000 0.000 0.237 113 D C -2.144 174.134 176.300 -0.036 0.000 1.353 113 D CA -1.425 52.574 54.000 -0.001 0.000 0.992 113 D CB 1.352 42.178 40.800 0.043 0.000 1.368 113 D HN -0.096 nan 8.370 nan 0.000 0.564 114 P HA -0.006 nan 4.420 nan 0.000 0.245 114 P C 0.960 178.215 177.300 -0.076 0.000 1.212 114 P CA 0.180 63.252 63.100 -0.047 0.000 0.774 114 P CB 0.322 32.009 31.700 -0.022 0.000 0.999 115 T N -0.011 114.452 114.554 -0.151 0.000 2.653 115 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 115 T C 0.994 175.507 174.700 -0.312 0.000 1.035 115 T CA 1.575 63.504 62.100 -0.285 0.000 1.154 115 T CB -0.729 67.822 68.868 -0.528 0.000 0.862 115 T HN 0.395 nan 8.240 nan 0.000 0.441 116 H N 0.547 119.543 119.070 -0.123 0.000 2.502 116 H HA 0.420 4.975 4.556 -0.001 0.000 0.268 116 H C 1.768 176.697 175.328 -0.666 0.000 1.177 116 H CA 0.080 55.796 56.048 -0.554 0.000 0.961 116 H CB -0.160 29.354 29.762 -0.415 0.000 1.737 116 H HN 0.417 nan 8.280 nan 0.000 0.569 117 S N 0.611 116.154 115.700 -0.263 0.000 2.370 117 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 117 S C 2.075 176.569 174.600 -0.177 0.000 1.033 117 S CA 1.444 59.556 58.200 -0.148 0.000 1.011 117 S CB -0.952 62.235 63.200 -0.021 0.000 0.852 117 S HN 0.633 nan 8.310 nan 0.000 0.457 118 Y N 2.213 122.540 120.300 0.046 0.000 2.283 118 Y HA 0.084 4.634 4.550 -0.000 0.000 0.285 118 Y C 0.985 176.901 175.900 0.026 0.000 1.176 118 Y CA 0.086 58.206 58.100 0.033 0.000 1.229 118 Y CB -1.453 37.029 38.460 0.037 0.000 0.975 118 Y HN 0.104 nan 8.280 nan 0.000 0.537 119 V N 3.976 123.662 119.914 -0.379 0.000 2.324 119 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 119 V C 0.902 176.944 176.094 -0.087 0.000 1.144 119 V CA -0.061 62.147 62.300 -0.154 0.000 1.158 119 V CB 0.001 31.674 31.823 -0.250 0.000 1.254 119 V HN 0.339 nan 8.190 nan 0.000 0.492 120 K N 1.484 121.874 120.400 -0.018 0.000 2.243 120 K HA 0.161 4.481 4.320 -0.000 0.000 0.201 120 K C 0.566 177.156 176.600 -0.017 0.000 1.051 120 K CA 0.533 56.811 56.287 -0.015 0.000 0.970 120 K CB 0.272 32.777 32.500 0.008 0.000 0.755 120 K HN 0.629 nan 8.250 nan 0.000 0.465 121 D N -1.168 119.224 120.400 -0.013 0.000 2.609 121 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 121 D C 0.729 177.015 176.300 -0.024 0.000 1.229 121 D CA -0.588 53.403 54.000 -0.015 0.000 0.808 121 D CB 1.678 42.476 40.800 -0.003 0.000 1.448 121 D HN -0.233 nan 8.370 nan 0.000 0.433 122 I N 1.909 122.460 120.570 -0.030 0.000 2.191 122 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 122 I C 1.876 177.950 176.117 -0.072 0.000 1.061 122 I CA 2.178 63.443 61.300 -0.059 0.000 1.329 122 I CB -0.176 37.806 38.000 -0.030 0.000 1.024 122 I HN 0.515 nan 8.210 nan 0.000 0.423 123 D N -0.961 119.418 120.400 -0.034 0.000 2.310 123 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 123 D C 1.046 177.335 176.300 -0.018 0.000 0.965 123 D CA 1.071 55.056 54.000 -0.026 0.000 0.879 123 D CB -0.723 40.075 40.800 -0.004 0.000 0.921 123 D HN 0.417 nan 8.370 nan 0.000 0.510 124 D N 0.426 120.822 120.400 -0.007 0.000 2.324 124 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 124 D C 0.389 176.704 176.300 0.025 0.000 1.095 124 D CA 0.047 54.068 54.000 0.035 0.000 0.871 124 D CB 0.466 41.307 40.800 0.068 0.000 0.906 124 D HN 0.342 nan 8.370 nan 0.000 0.522 125 L N 1.116 122.314 121.223 -0.042 0.000 2.309 125 L HA 0.172 4.512 4.340 -0.000 0.000 0.282 125 L C 0.875 177.710 176.870 -0.057 0.000 1.036 125 L CA -0.765 54.030 54.840 -0.075 0.000 0.806 125 L CB 1.618 43.580 42.059 -0.161 0.000 1.220 125 L HN -0.110 nan 8.230 nan 0.000 0.429 126 S N 1.927 117.610 115.700 -0.028 0.000 2.558 126 S HA -0.038 4.432 4.470 -0.000 0.000 0.287 126 S C 1.005 175.599 174.600 -0.011 0.000 1.321 126 S CA -0.204 57.996 58.200 -0.001 0.000 1.048 126 S CB 0.933 64.152 63.200 0.032 0.000 0.844 126 S HN 0.805 nan 8.310 nan 0.000 0.512 127 K N 1.184 121.594 120.400 0.016 0.000 1.991 127 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 127 K C 2.007 178.636 176.600 0.049 0.000 1.049 127 K CA 2.068 58.367 56.287 0.020 0.000 0.932 127 K CB -0.686 31.841 32.500 0.045 0.000 0.717 127 K HN 0.884 nan 8.250 nan 0.000 0.441 128 H N 0.430 119.494 119.070 -0.011 0.000 2.321 128 H HA -0.139 4.416 4.556 -0.000 0.000 0.295 128 H C 1.784 177.113 175.328 0.002 0.000 1.102 128 H CA 2.602 58.651 56.048 0.001 0.000 1.266 128 H CB -0.595 29.167 29.762 -0.000 0.000 1.363 128 H HN 0.305 nan 8.280 nan 0.000 0.492 129 T N 0.707 115.265 114.554 0.007 0.000 2.580 129 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 129 T C 2.303 176.946 174.700 -0.095 0.000 1.063 129 T CA 1.860 63.923 62.100 -0.062 0.000 1.170 129 T CB -0.511 68.315 68.868 -0.070 0.000 0.863 129 T HN 0.254 nan 8.240 nan 0.000 0.418 130 L N 0.935 122.068 121.223 -0.151 0.000 2.042 130 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 130 L C 2.546 179.459 176.870 0.070 0.000 1.076 130 L CA 1.290 55.991 54.840 -0.231 0.000 0.749 130 L CB -0.800 41.001 42.059 -0.430 0.000 0.893 130 L HN 0.247 nan 8.230 nan 0.000 0.432 131 D N 0.313 120.734 120.400 0.035 0.000 2.078 131 D HA -0.213 4.426 4.640 -0.000 0.000 0.193 131 D C 2.090 178.448 176.300 0.095 0.000 0.990 131 D CA 1.265 55.314 54.000 0.082 0.000 0.827 131 D CB -0.190 40.616 40.800 0.010 0.000 0.975 131 D HN 0.236 nan 8.370 nan 0.000 0.451 132 K N 0.495 120.858 120.400 -0.062 0.000 2.074 132 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 132 K C 2.326 179.043 176.600 0.196 0.000 1.048 132 K CA 0.928 57.203 56.287 -0.019 0.000 0.926 132 K CB -0.162 32.237 32.500 -0.168 0.000 0.713 132 K HN 0.116 nan 8.250 nan 0.000 0.444 133 I N 0.725 121.428 120.570 0.222 0.000 2.163 133 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 133 I C 2.602 179.052 176.117 0.555 0.000 1.081 133 I CA 1.232 62.766 61.300 0.391 0.000 1.353 133 I CB -0.331 37.908 38.000 0.398 0.000 1.054 133 I HN 0.194 nan 8.210 nan 0.000 0.407 134 K N 0.438 121.130 120.400 0.487 0.000 2.001 134 K HA -0.308 4.012 4.320 -0.000 0.000 0.214 134 K C 2.487 179.278 176.600 0.320 0.000 1.050 134 K CA 1.916 58.409 56.287 0.344 0.000 0.934 134 K CB -0.411 32.277 32.500 0.312 0.000 0.718 134 K HN 0.382 nan 8.250 nan 0.000 0.443 135 H N 0.054 119.249 119.070 0.208 0.000 2.289 135 H HA -0.229 4.326 4.556 -0.000 0.000 0.296 135 H C 2.054 177.473 175.328 0.152 0.000 1.091 135 H CA 2.283 58.422 56.048 0.151 0.000 1.274 135 H CB -0.561 29.269 29.762 0.114 0.000 1.364 135 H HN 0.306 nan 8.280 nan 0.000 0.490 136 F N 0.935 120.997 119.950 0.186 0.000 2.015 136 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 136 F C 2.398 178.081 175.800 -0.195 0.000 1.141 136 F CA 2.299 60.279 58.000 -0.032 0.000 1.192 136 F CB -1.232 37.684 39.000 -0.140 0.000 0.957 136 F HN 0.092 nan 8.300 nan 0.000 0.491 137 F N 0.840 120.721 119.950 -0.114 0.000 2.192 137 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 137 F C 2.362 178.167 175.800 0.009 0.000 1.079 137 F CA 1.722 59.575 58.000 -0.245 0.000 1.303 137 F CB -0.840 38.133 39.000 -0.046 0.000 1.024 137 F HN 0.302 nan 8.300 nan 0.000 0.494 138 E N -0.463 119.796 120.200 0.097 0.000 2.403 138 E HA 0.036 4.386 4.350 -0.000 0.000 0.188 138 E C 0.798 177.340 176.600 -0.096 0.000 1.056 138 E CA 0.925 57.345 56.400 0.034 0.000 0.892 138 E CB -0.382 29.335 29.700 0.028 0.000 1.049 138 E HN 0.425 nan 8.360 nan 0.000 0.465 139 T N -3.586 110.864 114.554 -0.174 0.000 3.259 139 T HA -0.044 4.305 4.350 -0.000 0.000 0.287 139 T C 1.111 175.667 174.700 -0.239 0.000 0.874 139 T CA -0.134 61.823 62.100 -0.238 0.000 0.878 139 T CB -1.216 67.413 68.868 -0.398 0.000 1.223 139 T HN 0.412 nan 8.240 nan 0.000 0.630 140 Y N 1.974 121.914 120.300 -0.600 0.000 2.632 140 Y HA 0.490 5.040 4.550 -0.000 0.000 0.301 140 Y C 1.179 176.816 175.900 -0.440 0.000 1.172 140 Y CA -0.152 57.534 58.100 -0.690 0.000 1.328 140 Y CB -0.040 37.608 38.460 -1.354 0.000 1.016 140 Y HN 0.070 nan 8.280 nan 0.000 0.529 141 K N 0.144 120.177 120.400 -0.611 0.000 2.564 141 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 141 K C 0.042 176.444 176.600 -0.331 0.000 1.086 141 K CA -0.007 55.919 56.287 -0.603 0.000 1.062 141 K CB 0.432 32.472 32.500 -0.767 0.000 0.849 141 K HN 0.232 nan 8.250 nan 0.000 0.529 142 D N 1.171 121.439 120.400 -0.221 0.000 2.092 142 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 142 D C 1.439 177.679 176.300 -0.100 0.000 0.994 142 D CA 1.343 55.271 54.000 -0.121 0.000 0.828 142 D CB 0.262 41.013 40.800 -0.082 0.000 0.963 142 D HN 0.071 nan 8.370 nan 0.000 0.450 143 L N 0.925 122.093 121.223 -0.092 0.000 2.622 143 L HA 0.004 4.344 4.340 -0.000 0.000 0.233 143 L C 0.763 177.598 176.870 -0.058 0.000 1.156 143 L CA 0.740 55.572 54.840 -0.012 0.000 0.866 143 L CB -0.509 41.611 42.059 0.102 0.000 0.980 143 L HN -0.082 nan 8.230 nan 0.000 0.448 144 E N 2.071 122.108 120.200 -0.271 0.000 2.152 144 E HA 0.156 4.506 4.350 -0.000 0.000 0.285 144 E C -2.042 174.458 176.600 -0.166 0.000 1.043 144 E CA -1.978 54.189 56.400 -0.388 0.000 0.839 144 E CB 0.735 30.079 29.700 -0.593 0.000 1.069 144 E HN 0.048 nan 8.360 nan 0.000 0.399 145 P HA -0.080 nan 4.420 nan 0.000 0.268 145 P C -0.687 176.596 177.300 -0.029 0.000 1.204 145 P CA -0.054 63.035 63.100 -0.018 0.000 0.768 145 P CB 0.445 32.157 31.700 0.020 0.000 0.842 146 N N 0.769 119.473 118.700 0.007 0.000 2.641 146 N HA -0.196 4.544 4.740 -0.000 0.000 0.267 146 N C -0.381 175.133 175.510 0.007 0.000 1.087 146 N CA 1.223 54.294 53.050 0.035 0.000 0.731 146 N CB -1.132 37.367 38.487 0.020 0.000 0.886 146 N HN 0.638 nan 8.380 nan 0.000 0.547 147 K N 0.404 120.823 120.400 0.032 0.000 2.577 147 K HA 0.253 4.573 4.320 -0.000 0.000 0.267 147 K C -1.298 175.288 176.600 -0.023 0.000 0.979 147 K CA -0.780 55.449 56.287 -0.097 0.000 0.942 147 K CB 1.478 33.851 32.500 -0.211 0.000 1.343 147 K HN 0.334 nan 8.250 nan 0.000 0.436 148 W N 1.701 122.935 121.300 -0.111 0.000 3.032 148 W HA 0.831 5.491 4.660 -0.000 0.000 0.341 148 W C -1.614 174.866 176.519 -0.065 0.000 1.202 148 W CA -1.060 56.228 57.345 -0.095 0.000 1.132 148 W CB 0.564 29.985 29.460 -0.065 0.000 1.465 148 W HN 0.145 nan 8.180 nan 0.000 0.576 149 V N 1.708 121.733 119.914 0.185 0.000 2.711 149 V HA 0.305 4.424 4.120 -0.000 0.000 0.304 149 V C -0.669 175.576 176.094 0.252 0.000 1.097 149 V CA -0.951 61.405 62.300 0.095 0.000 0.906 149 V CB 1.928 33.802 31.823 0.084 0.000 1.015 149 V HN 0.537 nan 8.190 nan 0.000 0.427 150 K N 4.134 124.690 120.400 0.260 0.000 2.449 150 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 150 K C -1.297 175.365 176.600 0.102 0.000 0.989 150 K CA -0.439 55.977 56.287 0.215 0.000 0.916 150 K CB 1.656 34.333 32.500 0.295 0.000 1.136 150 K HN 0.481 nan 8.250 nan 0.000 0.439 151 V N 5.847 125.797 119.914 0.060 0.000 2.389 151 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 151 V C 0.753 176.822 176.094 -0.041 0.000 1.049 151 V CA -0.464 61.827 62.300 -0.016 0.000 0.932 151 V CB 0.909 32.718 31.823 -0.023 0.000 1.011 151 V HN 0.795 nan 8.190 nan 0.000 0.475 152 K N 3.325 123.683 120.400 -0.070 0.000 1.973 152 K HA 0.309 4.629 4.320 -0.000 0.000 0.210 152 K C 1.001 177.549 176.600 -0.087 0.000 1.045 152 K CA 1.289 57.542 56.287 -0.057 0.000 0.937 152 K CB -0.307 32.162 32.500 -0.051 0.000 0.721 152 K HN 0.967 nan 8.250 nan 0.000 0.438 153 G N -2.195 106.491 108.800 -0.190 0.000 2.327 153 G HA2 0.301 4.261 3.960 -0.000 0.000 0.291 153 G HA3 0.301 4.261 3.960 -0.000 0.000 0.291 153 G C -1.420 173.270 174.900 -0.349 0.000 1.290 153 G CA -1.079 43.889 45.100 -0.219 0.000 0.857 153 G HN -0.021 nan 8.290 nan 0.000 0.520 154 F N 0.573 120.520 119.950 -0.007 0.000 2.457 154 F HA 0.775 5.301 4.527 -0.000 0.000 0.330 154 F C 0.829 176.621 175.800 -0.013 0.000 1.069 154 F CA -0.444 57.545 58.000 -0.018 0.000 1.009 154 F CB 1.744 40.735 39.000 -0.016 0.000 1.276 154 F HN 0.437 nan 8.300 nan 0.000 0.492 155 E N -0.400 119.917 120.200 0.196 0.000 2.446 155 E HA 0.263 4.613 4.350 -0.000 0.000 0.276 155 E C -1.386 175.262 176.600 0.080 0.000 0.969 155 E CA -1.233 55.227 56.400 0.100 0.000 0.800 155 E CB 1.848 31.578 29.700 0.050 0.000 1.341 155 E HN 0.597 nan 8.360 nan 0.000 0.460 156 N N 0.122 118.850 118.700 0.047 0.000 2.327 156 N HA 0.006 4.745 4.740 -0.000 0.000 0.257 156 N C 0.709 176.231 175.510 0.020 0.000 1.281 156 N CA -0.391 52.676 53.050 0.028 0.000 0.942 156 N CB 0.878 39.377 38.487 0.020 0.000 1.199 156 N HN 0.482 nan 8.380 nan 0.000 0.532 157 K N -0.238 120.168 120.400 0.010 0.000 2.009 157 K HA -0.294 4.025 4.320 -0.000 0.000 0.210 157 K C 1.630 178.232 176.600 0.003 0.000 1.049 157 K CA 1.709 57.997 56.287 0.003 0.000 0.929 157 K CB -0.278 32.220 32.500 -0.003 0.000 0.714 157 K HN 0.705 nan 8.250 nan 0.000 0.440 158 E N 0.215 120.418 120.200 0.004 0.000 2.086 158 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 158 E C 1.969 178.571 176.600 0.003 0.000 1.027 158 E CA 1.877 58.279 56.400 0.003 0.000 0.830 158 E CB -0.265 29.438 29.700 0.005 0.000 0.751 158 E HN 0.380 nan 8.360 nan 0.000 0.456 159 S N -0.321 115.382 115.700 0.006 0.000 2.359 159 S HA -0.254 4.215 4.470 -0.000 0.000 0.222 159 S C 2.030 176.630 174.600 -0.000 0.000 1.038 159 S CA 1.807 60.010 58.200 0.005 0.000 1.051 159 S CB -0.510 62.697 63.200 0.012 0.000 0.944 159 S HN 0.459 nan 8.310 nan 0.000 0.433 160 A N 1.842 124.663 122.820 0.001 0.000 1.859 160 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 160 A C 2.150 179.727 177.584 -0.011 0.000 1.198 160 A CA 1.934 53.968 52.037 -0.006 0.000 0.629 160 A CB -1.245 17.753 19.000 -0.004 0.000 0.830 160 A HN 0.657 nan 8.150 nan 0.000 0.446 161 I N -0.356 120.209 120.570 -0.008 0.000 2.121 161 I HA -0.442 3.728 4.170 -0.000 0.000 0.243 161 I C 2.527 178.636 176.117 -0.013 0.000 1.047 161 I CA 2.367 63.661 61.300 -0.010 0.000 1.308 161 I CB -0.544 37.453 38.000 -0.006 0.000 1.015 161 I HN 0.365 nan 8.210 nan 0.000 0.410 162 K N 0.459 120.854 120.400 -0.009 0.000 1.977 162 K HA -0.202 4.118 4.320 -0.000 0.000 0.218 162 K C 1.962 178.554 176.600 -0.014 0.000 1.051 162 K CA 2.051 58.332 56.287 -0.010 0.000 0.953 162 K CB -0.699 31.798 32.500 -0.006 0.000 0.727 162 K HN 0.116 nan 8.250 nan 0.000 0.445 163 V N 1.762 121.667 119.914 -0.014 0.000 2.363 163 V HA -0.291 3.829 4.120 -0.000 0.000 0.254 163 V C 2.195 178.274 176.094 -0.025 0.000 1.074 163 V CA 1.747 64.037 62.300 -0.018 0.000 1.069 163 V CB -0.629 31.182 31.823 -0.020 0.000 0.659 163 V HN 0.277 nan 8.190 nan 0.000 0.455 164 L N 0.544 121.749 121.223 -0.029 0.000 1.937 164 L HA -0.163 4.176 4.340 -0.000 0.000 0.213 164 L C 2.436 179.269 176.870 -0.061 0.000 1.077 164 L CA 2.230 57.042 54.840 -0.046 0.000 0.758 164 L CB -1.092 40.942 42.059 -0.041 0.000 0.888 164 L HN 0.336 nan 8.230 nan 0.000 0.433 165 E N -0.282 119.888 120.200 -0.049 0.000 2.114 165 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 165 E C 2.092 178.670 176.600 -0.036 0.000 1.008 165 E CA 1.903 58.274 56.400 -0.048 0.000 0.810 165 E CB -0.276 29.409 29.700 -0.026 0.000 0.739 165 E HN 0.346 nan 8.360 nan 0.000 0.456 166 K N 0.841 121.227 120.400 -0.024 0.000 2.034 166 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 166 K C 1.828 178.421 176.600 -0.011 0.000 1.051 166 K CA 1.879 58.158 56.287 -0.014 0.000 0.931 166 K CB -0.487 32.006 32.500 -0.011 0.000 0.715 166 K HN 0.152 nan 8.250 nan 0.000 0.446 167 A N -0.116 122.693 122.820 -0.018 0.000 2.123 167 A HA 0.111 4.430 4.320 -0.000 0.000 0.214 167 A C 2.096 179.679 177.584 -0.002 0.000 1.152 167 A CA 0.822 52.857 52.037 -0.004 0.000 0.728 167 A CB -0.467 18.530 19.000 -0.006 0.000 0.814 167 A HN 0.351 nan 8.150 nan 0.000 0.464 168 I N -0.354 120.183 120.570 -0.055 0.000 2.202 168 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 168 I C 2.100 178.229 176.117 0.020 0.000 1.091 168 I CA 1.057 62.298 61.300 -0.099 0.000 1.368 168 I CB -0.192 37.692 38.000 -0.194 0.000 1.058 168 I HN 0.132 nan 8.210 nan 0.000 0.410 169 K N 1.341 121.751 120.400 0.018 0.000 2.103 169 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 169 K C 2.073 178.706 176.600 0.055 0.000 1.052 169 K CA 1.347 57.658 56.287 0.041 0.000 0.945 169 K CB -0.804 31.707 32.500 0.018 0.000 0.722 169 K HN 0.255 nan 8.250 nan 0.000 0.443 170 A N 0.600 123.446 122.820 0.044 0.000 2.234 170 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 170 A C 1.968 179.587 177.584 0.058 0.000 1.167 170 A CA 1.000 53.058 52.037 0.035 0.000 0.698 170 A CB -0.581 18.435 19.000 0.026 0.000 0.779 170 A HN 0.387 nan 8.150 nan 0.000 0.475 171 Y N 0.831 121.116 120.300 -0.026 0.000 2.159 171 Y HA 0.071 4.620 4.550 -0.000 0.000 0.285 171 Y C 1.234 177.130 175.900 -0.006 0.000 1.106 171 Y CA 1.307 59.397 58.100 -0.016 0.000 1.095 171 Y CB -0.284 38.164 38.460 -0.019 0.000 1.015 171 Y HN 0.461 nan 8.280 nan 0.000 0.491 172 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 172 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 172 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 172 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481