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_B 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 0.031 0.000 1.280 2 N CA 0.000 53.066 53.050 0.027 0.000 0.885 2 N CB 0.000 38.498 38.487 0.019 0.000 1.341 3 L N 0.617 121.871 121.223 0.052 0.000 2.103 3 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 3 L C 2.139 179.039 176.870 0.049 0.000 1.080 3 L CA 1.756 56.633 54.840 0.061 0.000 0.764 3 L CB -0.178 41.953 42.059 0.120 0.000 0.890 3 L HN 0.576 nan 8.230 nan 0.000 0.435 4 E N 0.045 120.276 120.200 0.052 0.000 2.085 4 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 4 E C 1.174 177.792 176.600 0.029 0.000 0.994 4 E CA 1.170 57.599 56.400 0.049 0.000 0.801 4 E CB 0.025 29.753 29.700 0.047 0.000 0.743 4 E HN 0.466 nan 8.360 nan 0.000 0.453 5 K N 0.643 121.053 120.400 0.017 0.000 2.811 5 K HA 0.158 4.478 4.320 -0.000 0.000 0.217 5 K C -0.625 175.969 176.600 -0.010 0.000 1.115 5 K CA -0.267 56.023 56.287 0.004 0.000 1.179 5 K CB 0.380 32.882 32.500 0.004 0.000 0.994 5 K HN -0.062 nan 8.250 nan 0.000 0.464 6 L N 1.379 122.593 121.223 -0.015 0.000 2.298 6 L HA 0.183 4.523 4.340 -0.000 0.000 0.284 6 L C -0.116 176.719 176.870 -0.059 0.000 1.013 6 L CA -0.423 54.394 54.840 -0.037 0.000 0.824 6 L CB 1.291 43.326 42.059 -0.039 0.000 1.221 6 L HN 0.115 nan 8.230 nan 0.000 0.418 7 E N 4.355 124.515 120.200 -0.067 0.000 2.614 7 E HA -0.013 4.337 4.350 -0.000 0.000 0.245 7 E C -1.210 175.311 176.600 -0.133 0.000 1.039 7 E CA 0.094 56.441 56.400 -0.088 0.000 0.948 7 E CB 0.727 30.380 29.700 -0.078 0.000 0.937 7 E HN 0.531 nan 8.360 nan 0.000 0.498 8 V N 4.279 124.084 119.914 -0.182 0.000 2.481 8 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 8 V C -0.329 175.517 176.094 -0.413 0.000 1.042 8 V CA -0.227 61.892 62.300 -0.302 0.000 0.928 8 V CB 1.835 33.442 31.823 -0.360 0.000 0.986 8 V HN 0.655 nan 8.190 nan 0.000 0.462 9 S N 4.932 120.397 115.700 -0.392 0.000 2.449 9 S HA 0.519 4.989 4.470 -0.000 0.000 0.310 9 S C -0.126 174.291 174.600 -0.305 0.000 1.096 9 S CA -0.605 57.414 58.200 -0.302 0.000 1.095 9 S CB 0.403 63.505 63.200 -0.163 0.000 1.007 9 S HN 0.876 nan 8.310 nan 0.000 0.474 10 H N 2.390 121.425 119.070 -0.059 0.000 2.486 10 H HA 0.244 4.800 4.556 -0.000 0.000 0.284 10 H C -0.423 174.878 175.328 -0.044 0.000 1.103 10 H CA -0.412 55.603 56.048 -0.055 0.000 1.089 10 H CB -0.069 29.661 29.762 -0.054 0.000 1.603 10 H HN 0.601 nan 8.280 nan 0.000 0.557 11 D N 0.296 120.720 120.400 0.041 0.000 2.348 11 D HA 0.193 4.833 4.640 -0.000 0.000 0.253 11 D C 1.432 177.735 176.300 0.006 0.000 1.161 11 D CA 0.075 54.084 54.000 0.016 0.000 0.876 11 D CB 1.247 42.041 40.800 -0.010 0.000 1.160 11 D HN 0.148 nan 8.370 nan 0.000 0.459 12 A N 4.259 127.082 122.820 0.005 0.000 1.971 12 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 12 A C 1.426 179.000 177.584 -0.016 0.000 1.182 12 A CA 1.657 53.691 52.037 -0.005 0.000 0.649 12 A CB -0.233 18.762 19.000 -0.007 0.000 0.818 12 A HN 0.719 nan 8.150 nan 0.000 0.458 13 D N -1.319 119.070 120.400 -0.019 0.000 2.368 13 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 13 D C -0.078 176.201 176.300 -0.036 0.000 1.112 13 D CA 0.557 54.541 54.000 -0.027 0.000 0.834 13 D CB 0.393 41.179 40.800 -0.023 0.000 0.953 13 D HN 0.213 nan 8.370 nan 0.000 0.505 14 S N 1.020 116.697 115.700 -0.038 0.000 2.680 14 S HA 0.185 4.655 4.470 -0.000 0.000 0.140 14 S C -1.319 173.247 174.600 -0.057 0.000 1.357 14 S CA -0.618 57.550 58.200 -0.053 0.000 1.201 14 S CB -0.181 62.989 63.200 -0.051 0.000 1.547 14 S HN 0.023 nan 8.310 nan 0.000 0.411 15 L N 3.194 124.383 121.223 -0.058 0.000 2.289 15 L HA 0.630 4.970 4.340 -0.000 0.000 0.285 15 L C -0.218 176.597 176.870 -0.091 0.000 1.049 15 L CA -0.431 54.379 54.840 -0.051 0.000 0.804 15 L CB 0.890 42.930 42.059 -0.032 0.000 1.195 15 L HN 0.625 nan 8.230 nan 0.000 0.428 16 C N 5.843 125.078 119.300 -0.108 0.000 2.442 16 C HA 0.591 5.051 4.460 -0.000 0.000 0.362 16 C C -0.084 174.811 174.990 -0.159 0.000 1.242 16 C CA -0.496 58.433 59.018 -0.149 0.000 1.741 16 C CB -0.794 26.839 27.740 -0.179 0.000 2.378 16 C HN 0.570 nan 8.230 nan 0.000 0.549 17 V N 7.485 127.282 119.914 -0.196 0.000 2.444 17 V HA 0.334 4.454 4.120 -0.000 0.000 0.294 17 V C -0.049 175.856 176.094 -0.316 0.000 1.022 17 V CA -0.567 61.587 62.300 -0.244 0.000 0.850 17 V CB 1.556 33.263 31.823 -0.193 0.000 0.992 17 V HN 0.590 nan 8.190 nan 0.000 0.426 18 V N 6.147 125.760 119.914 -0.502 0.000 2.432 18 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 18 V C 0.280 176.146 176.094 -0.379 0.000 1.046 18 V CA -0.324 61.670 62.300 -0.510 0.000 0.945 18 V CB 1.121 32.458 31.823 -0.810 0.000 0.992 18 V HN 0.557 nan 8.190 nan 0.000 0.471 19 I N 4.945 125.405 120.570 -0.184 0.000 2.519 19 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 19 I C 1.118 177.244 176.117 0.015 0.000 1.047 19 I CA 0.320 61.590 61.300 -0.051 0.000 1.381 19 I CB 0.965 38.965 38.000 0.001 0.000 1.417 19 I HN 0.747 nan 8.210 nan 0.000 0.540 20 E N 4.795 125.057 120.200 0.104 0.000 2.536 20 E HA 0.353 4.703 4.350 -0.000 0.000 0.220 20 E C -0.297 176.365 176.600 0.104 0.000 0.876 20 E CA 0.235 56.720 56.400 0.143 0.000 1.190 20 E CB 1.415 31.267 29.700 0.253 0.000 1.191 20 E HN 0.451 nan 8.360 nan 0.000 0.557 21 I N 2.019 122.615 120.570 0.044 0.000 2.534 21 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 21 I C -0.408 175.688 176.117 -0.035 0.000 1.094 21 I CA -0.831 60.427 61.300 -0.070 0.000 1.055 21 I CB 2.099 39.807 38.000 -0.486 0.000 1.225 21 I HN -0.084 nan 8.210 nan 0.000 0.435 22 S N 5.006 120.705 115.700 -0.001 0.000 2.537 22 S HA 0.316 4.786 4.470 -0.000 0.000 0.275 22 S C -0.095 174.493 174.600 -0.019 0.000 1.272 22 S CA -0.778 57.421 58.200 -0.000 0.000 1.050 22 S CB 1.414 64.611 63.200 -0.005 0.000 0.961 22 S HN 0.648 nan 8.310 nan 0.000 0.496 23 K N 1.980 122.330 120.400 -0.083 0.000 2.511 23 K HA -0.158 4.162 4.320 -0.000 0.000 0.277 23 K C 0.043 176.521 176.600 -0.204 0.000 1.025 23 K CA 1.172 57.339 56.287 -0.200 0.000 1.112 23 K CB -0.485 31.788 32.500 -0.379 0.000 0.859 23 K HN 1.018 nan 8.250 nan 0.000 0.485 24 H N -0.421 118.687 119.070 0.064 0.000 4.035 24 H HA -0.184 4.372 4.556 0.000 0.000 0.138 24 H C -0.137 175.259 175.328 0.114 0.000 0.736 24 H CA 0.668 56.756 56.048 0.066 0.000 1.252 24 H CB -1.166 28.617 29.762 0.035 0.000 0.742 24 H HN 0.605 nan 8.280 nan 0.000 0.535 25 S N 1.457 117.301 115.700 0.240 0.000 2.549 25 S HA 0.065 4.535 4.470 -0.000 0.000 0.279 25 S C 1.293 176.084 174.600 0.318 0.000 1.321 25 S CA 0.048 58.385 58.200 0.229 0.000 1.054 25 S CB 0.589 63.902 63.200 0.189 0.000 0.899 25 S HN 0.523 nan 8.310 nan 0.000 0.497 26 N N 4.842 123.695 118.700 0.254 0.000 2.236 26 N HA 0.074 4.814 4.740 -0.000 0.000 0.196 26 N C -0.168 175.477 175.510 0.224 0.000 1.114 26 N CA -0.062 53.150 53.050 0.271 0.000 0.859 26 N CB -0.025 38.569 38.487 0.179 0.000 0.982 26 N HN 0.583 nan 8.380 nan 0.000 0.493 27 I N 1.505 122.170 120.570 0.158 0.000 2.315 27 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 27 I C 0.258 176.341 176.117 -0.056 0.000 1.006 27 I CA -0.684 60.609 61.300 -0.013 0.000 1.265 27 I CB 1.273 39.179 38.000 -0.157 0.000 1.387 27 I HN -0.049 nan 8.210 nan 0.000 0.475 28 K N 7.670 128.028 120.400 -0.070 0.000 2.250 28 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 28 K C -1.059 175.452 176.600 -0.148 0.000 1.098 28 K CA -0.314 55.931 56.287 -0.070 0.000 0.916 28 K CB 0.382 32.909 32.500 0.045 0.000 1.209 28 K HN 0.332 nan 8.250 nan 0.000 0.461 29 Y N 1.926 122.211 120.300 -0.025 0.000 2.289 29 Y HA 0.230 4.780 4.550 0.000 0.000 0.332 29 Y C 0.156 176.071 175.900 0.025 0.000 1.324 29 Y CA -0.248 57.858 58.100 0.011 0.000 1.478 29 Y CB 0.990 39.461 38.460 0.019 0.000 1.378 29 Y HN 0.551 nan 8.280 nan 0.000 0.558 30 E N 1.555 121.888 120.200 0.222 0.000 2.499 30 E HA 0.149 4.499 4.350 -0.000 0.000 0.327 30 E C -1.725 174.968 176.600 0.155 0.000 0.929 30 E CA -0.528 55.969 56.400 0.160 0.000 0.788 30 E CB 0.911 30.664 29.700 0.088 0.000 1.452 30 E HN 0.515 nan 8.360 nan 0.000 0.387 31 L N 3.587 124.927 121.223 0.195 0.000 2.525 31 L HA 0.197 4.537 4.340 -0.000 0.000 0.278 31 L C -0.471 176.464 176.870 0.108 0.000 1.218 31 L CA 1.084 56.028 54.840 0.172 0.000 0.878 31 L CB 0.700 42.917 42.059 0.263 0.000 1.127 31 L HN 0.693 nan 8.230 nan 0.000 0.492 32 D N 4.014 124.465 120.400 0.085 0.000 2.329 32 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 32 D C 0.893 177.227 176.300 0.057 0.000 1.088 32 D CA -0.529 53.502 54.000 0.052 0.000 0.835 32 D CB 1.121 41.948 40.800 0.045 0.000 1.078 32 D HN 0.404 nan 8.370 nan 0.000 0.495 33 K N 3.118 123.544 120.400 0.042 0.000 2.077 33 K HA -0.221 4.099 4.320 -0.000 0.000 0.213 33 K C 1.283 177.914 176.600 0.051 0.000 1.051 33 K CA 1.549 57.868 56.287 0.054 0.000 0.929 33 K CB -0.254 32.268 32.500 0.036 0.000 0.715 33 K HN 0.484 nan 8.250 nan 0.000 0.451 34 E N 0.692 120.914 120.200 0.037 0.000 2.016 34 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 34 E C 2.169 178.790 176.600 0.034 0.000 0.985 34 E CA 1.703 58.123 56.400 0.033 0.000 0.802 34 E CB -0.475 29.240 29.700 0.025 0.000 0.762 34 E HN 0.403 nan 8.360 nan 0.000 0.448 35 S N -0.856 114.864 115.700 0.035 0.000 2.383 35 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 35 S C 1.778 176.401 174.600 0.039 0.000 1.026 35 S CA 1.222 59.442 58.200 0.034 0.000 0.981 35 S CB -0.420 62.801 63.200 0.035 0.000 0.818 35 S HN 0.445 nan 8.310 nan 0.000 0.472 36 G N 0.809 109.639 108.800 0.050 0.000 2.147 36 G HA2 0.008 3.968 3.960 -0.000 0.000 0.244 36 G HA3 0.008 3.968 3.960 -0.000 0.000 0.244 36 G C 0.082 175.014 174.900 0.054 0.000 1.005 36 G CA 0.177 45.311 45.100 0.057 0.000 0.713 36 G HN 1.363 nan 8.290 nan 0.000 0.515 37 A N -0.646 122.208 122.820 0.056 0.000 2.325 37 A HA 0.886 5.206 4.320 -0.000 0.000 0.333 37 A C 0.366 177.998 177.584 0.079 0.000 1.155 37 A CA -0.583 51.489 52.037 0.057 0.000 0.814 37 A CB 1.231 20.261 19.000 0.051 0.000 1.206 37 A HN 0.747 nan 8.150 nan 0.000 0.482 41 D N 2.786 123.138 120.400 -0.079 0.000 2.213 41 D HA 0.176 4.816 4.640 -0.000 0.000 0.205 41 D C 0.807 177.092 176.300 -0.026 0.000 0.961 41 D CA 1.176 55.157 54.000 -0.030 0.000 0.853 41 D CB 0.464 41.260 40.800 -0.006 0.000 0.967 41 D HN 0.615 nan 8.370 nan 0.000 0.496 42 R N -1.082 119.391 120.500 -0.044 0.000 3.197 42 R HA 0.239 4.579 4.340 -0.000 0.000 0.261 42 R C -2.212 174.104 176.300 0.028 0.000 1.015 42 R CA -0.599 55.510 56.100 0.015 0.000 0.949 42 R CB 0.456 30.780 30.300 0.041 0.000 1.256 42 R HN -0.145 nan 8.270 nan 0.000 0.514 43 V N 4.572 124.534 119.914 0.080 0.000 2.472 43 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 43 V C 0.536 176.745 176.094 0.191 0.000 1.037 43 V CA -0.875 61.478 62.300 0.089 0.000 0.908 43 V CB 1.612 33.459 31.823 0.039 0.000 0.985 43 V HN 0.597 nan 8.190 nan 0.000 0.454 44 L N 4.824 126.150 121.223 0.172 0.000 2.615 44 L HA 0.007 4.347 4.340 -0.000 0.000 0.271 44 L C 0.969 177.978 176.870 0.232 0.000 1.183 44 L CA 0.045 54.989 54.840 0.174 0.000 0.933 44 L CB -0.290 41.854 42.059 0.140 0.000 1.199 44 L HN 0.699 nan 8.230 nan 0.000 0.487 45 Y N 2.545 122.821 120.300 -0.040 0.000 2.333 45 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 45 Y C 1.722 177.604 175.900 -0.029 0.000 1.144 45 Y CA 0.405 58.481 58.100 -0.040 0.000 1.228 45 Y CB -0.491 37.932 38.460 -0.062 0.000 0.985 45 Y HN 0.618 nan 8.280 nan 0.000 0.542 46 G N -1.394 107.486 108.800 0.133 0.000 2.511 46 G HA2 0.487 4.447 3.960 -0.000 0.000 0.316 46 G HA3 0.487 4.447 3.960 -0.000 0.000 0.316 46 G C -0.455 174.487 174.900 0.070 0.000 1.210 46 G CA -0.291 44.852 45.100 0.072 0.000 0.969 46 G HN 0.214 nan 8.290 nan 0.000 0.492 47 A N 0.054 122.910 122.820 0.061 0.000 3.118 47 A HA 0.494 4.814 4.320 -0.000 0.000 0.256 47 A C 0.599 178.233 177.584 0.083 0.000 1.667 47 A CA -0.026 52.050 52.037 0.064 0.000 1.338 47 A CB -0.568 18.462 19.000 0.051 0.000 1.127 47 A HN 0.588 nan 8.150 nan 0.000 0.634 48 Q N 0.521 120.383 119.800 0.104 0.000 3.017 48 Q HA 0.599 4.939 4.340 -0.000 0.000 0.299 48 Q C -1.005 175.105 176.000 0.182 0.000 1.046 48 Q CA -1.166 54.730 55.803 0.155 0.000 0.821 48 Q CB 1.711 30.554 28.738 0.175 0.000 1.481 48 Q HN 0.743 nan 8.270 nan 0.000 0.494 49 N N -0.684 118.158 118.700 0.236 0.000 2.846 49 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 49 N C -1.695 173.808 175.510 -0.011 0.000 1.097 49 N CA -0.526 52.640 53.050 0.193 0.000 1.013 49 N CB 0.183 38.776 38.487 0.176 0.000 1.686 49 N HN 0.429 nan 8.380 nan 0.000 0.520 50 Y N 1.079 121.298 120.300 -0.136 0.000 2.969 50 Y HA 0.034 4.584 4.550 -0.000 0.000 0.339 50 Y C -1.070 174.580 175.900 -0.417 0.000 1.272 50 Y CA -0.064 57.711 58.100 -0.542 0.000 1.577 50 Y CB 0.200 38.527 38.460 -0.221 0.000 1.234 50 Y HN 0.489 nan 8.280 nan 0.000 0.590 51 P HA 0.116 nan 4.420 nan 0.000 0.241 51 P C -0.545 176.696 177.300 -0.098 0.000 1.191 51 P CA 1.080 64.053 63.100 -0.212 0.000 0.771 51 P CB 0.568 32.125 31.700 -0.240 0.000 0.929 52 A N -1.430 121.360 122.820 -0.051 0.000 2.549 52 A HA 0.325 4.645 4.320 -0.000 0.000 0.291 52 A C -1.213 176.406 177.584 0.059 0.000 1.034 52 A CA -0.821 51.206 52.037 -0.017 0.000 0.655 52 A CB 0.175 19.192 19.000 0.027 0.000 1.299 52 A HN -0.220 nan 8.150 nan 0.000 0.427 53 N N 0.483 119.216 118.700 0.054 0.000 2.412 53 N HA 0.182 4.922 4.740 -0.000 0.000 0.254 53 N C -0.973 174.633 175.510 0.160 0.000 1.232 53 N CA 1.056 54.169 53.050 0.105 0.000 0.880 53 N CB 0.333 38.936 38.487 0.194 0.000 1.076 53 N HN 0.637 nan 8.380 nan 0.000 0.458 54 Y N -0.048 120.247 120.300 -0.008 0.000 2.446 54 Y HA 0.592 5.142 4.550 0.000 0.000 0.345 54 Y C 0.363 176.274 175.900 0.019 0.000 0.984 54 Y CA -0.466 57.652 58.100 0.029 0.000 1.058 54 Y CB 1.397 39.853 38.460 -0.006 0.000 1.220 54 Y HN 0.581 nan 8.280 nan 0.000 0.455 55 G N 3.319 112.227 108.800 0.179 0.000 2.694 55 G HA2 0.479 4.439 3.960 -0.000 0.000 0.246 55 G HA3 0.479 4.439 3.960 -0.000 0.000 0.246 55 G C -1.817 173.186 174.900 0.173 0.000 1.205 55 G CA -0.287 44.930 45.100 0.194 0.000 0.891 55 G HN 0.865 nan 8.290 nan 0.000 0.515 56 F N -1.457 118.507 119.950 0.023 0.000 2.713 56 F HA 0.763 5.290 4.527 -0.000 0.000 0.311 56 F C -1.276 174.519 175.800 -0.008 0.000 1.141 56 F CA -1.501 56.502 58.000 0.005 0.000 0.939 56 F CB 1.343 40.383 39.000 0.067 0.000 1.325 56 F HN 0.422 nan 8.300 nan 0.000 0.453 57 V N 2.825 122.881 119.914 0.236 0.000 2.383 57 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 57 V C -2.166 174.093 176.094 0.275 0.000 1.036 57 V CA -1.865 60.501 62.300 0.110 0.000 0.889 57 V CB 1.002 32.872 31.823 0.079 0.000 0.985 57 V HN 0.608 nan 8.190 nan 0.000 0.459 58 P HA 0.057 nan 4.420 nan 0.000 0.269 58 P C 0.258 177.607 177.300 0.080 0.000 1.217 58 P CA 0.161 63.380 63.100 0.200 0.000 0.783 58 P CB 0.060 31.782 31.700 0.037 0.000 0.898 59 N N -2.088 116.544 118.700 -0.113 0.000 2.707 59 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 59 N C -0.442 174.496 175.510 -0.954 0.000 0.998 59 N CA 0.730 53.274 53.050 -0.843 0.000 0.751 59 N CB -1.088 37.011 38.487 -0.647 0.000 0.920 59 N HN 0.443 nan 8.380 nan 0.000 0.539 60 T N -0.027 114.348 114.554 -0.297 0.000 2.916 60 T HA 0.642 4.992 4.350 -0.000 0.000 0.305 60 T C -1.788 173.011 174.700 0.165 0.000 1.119 60 T CA -0.778 61.283 62.100 -0.065 0.000 1.008 60 T CB 1.490 70.314 68.868 -0.075 0.000 1.129 60 T HN 0.171 nan 8.240 nan 0.000 0.480 61 L N 4.017 125.346 121.223 0.177 0.000 2.406 61 L HA 0.895 5.235 4.340 -0.000 0.000 0.272 61 L C -0.022 176.884 176.870 0.059 0.000 0.980 61 L CA 0.080 54.998 54.840 0.129 0.000 0.831 61 L CB 1.387 43.526 42.059 0.133 0.000 1.253 61 L HN 0.839 nan 8.230 nan 0.000 0.406 62 G N 1.510 110.332 108.800 0.037 0.000 2.735 62 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 62 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 62 G C -0.706 174.201 174.900 0.011 0.000 1.279 62 G CA -0.269 44.842 45.100 0.019 0.000 1.019 62 G HN 0.757 nan 8.290 nan 0.000 0.497 63 S N 0.277 115.979 115.700 0.004 0.000 3.716 63 S HA 0.265 4.735 4.470 -0.000 0.000 0.254 63 S C 0.036 174.634 174.600 -0.002 0.000 1.209 63 S CA 0.366 58.566 58.200 0.000 0.000 1.026 63 S CB -0.166 63.033 63.200 -0.002 0.000 1.625 63 S HN 0.794 nan 8.310 nan 0.000 0.500 64 D N -0.205 120.194 120.400 -0.002 0.000 3.220 64 D HA -0.001 4.639 4.640 -0.000 0.000 0.445 64 D C 0.974 177.270 176.300 -0.008 0.000 0.966 64 D CA 0.185 54.181 54.000 -0.006 0.000 0.984 64 D CB -1.038 39.764 40.800 0.003 0.000 1.740 64 D HN 0.901 nan 8.370 nan 0.000 0.291 65 G N 0.704 109.500 108.800 -0.007 0.000 2.189 65 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 65 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 65 G C -0.231 174.660 174.900 -0.016 0.000 0.975 65 G CA 1.081 46.174 45.100 -0.012 0.000 0.644 65 G HN 0.536 nan 8.290 nan 0.000 0.537 66 D N 0.296 120.687 120.400 -0.015 0.000 2.423 66 D HA 0.514 5.154 4.640 -0.000 0.000 0.235 66 D C -2.651 173.640 176.300 -0.015 0.000 1.011 66 D CA -1.544 52.430 54.000 -0.043 0.000 0.963 66 D CB 1.648 42.415 40.800 -0.055 0.000 1.349 66 D HN -0.016 nan 8.370 nan 0.000 0.508 67 P HA -0.041 nan 4.420 nan 0.000 0.271 67 P C -0.151 177.195 177.300 0.077 0.000 1.233 67 P CA -0.422 62.706 63.100 0.047 0.000 0.789 67 P CB 0.550 32.303 31.700 0.088 0.000 0.951 68 V N 2.920 122.883 119.914 0.082 0.000 2.450 68 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 68 V C 0.028 176.170 176.094 0.080 0.000 1.019 68 V CA 0.183 62.517 62.300 0.057 0.000 1.062 68 V CB -0.852 30.982 31.823 0.018 0.000 0.979 68 V HN 0.428 nan 8.190 nan 0.000 0.477 69 D N 5.536 125.974 120.400 0.063 0.000 2.400 69 D HA 0.467 5.107 4.640 -0.000 0.000 0.238 69 D C 0.031 176.230 176.300 -0.169 0.000 1.157 69 D CA 0.948 54.946 54.000 -0.004 0.000 0.889 69 D CB 1.559 42.379 40.800 0.032 0.000 1.199 69 D HN 0.950 nan 8.370 nan 0.000 0.436 70 A N 1.564 124.183 122.820 -0.334 0.000 2.574 70 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 70 A C -1.098 176.293 177.584 -0.322 0.000 1.062 70 A CA -0.701 51.173 52.037 -0.271 0.000 0.686 70 A CB 1.210 20.127 19.000 -0.138 0.000 1.285 70 A HN 0.443 nan 8.150 nan 0.000 0.403 71 L N 1.337 122.451 121.223 -0.182 0.000 2.325 71 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 71 L C -0.730 176.127 176.870 -0.022 0.000 1.023 71 L CA -1.021 53.780 54.840 -0.066 0.000 0.811 71 L CB 1.967 44.038 42.059 0.019 0.000 1.249 71 L HN 0.424 nan 8.230 nan 0.000 0.431 72 V N 4.091 124.020 119.914 0.024 0.000 2.260 72 V HA 0.191 4.311 4.120 -0.000 0.000 0.263 72 V C -0.033 176.115 176.094 0.090 0.000 1.036 72 V CA -0.595 61.731 62.300 0.044 0.000 0.874 72 V CB 0.830 32.681 31.823 0.047 0.000 1.116 72 V HN 0.447 nan 8.190 nan 0.000 0.454 73 L N 3.864 125.116 121.223 0.049 0.000 2.601 73 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 73 L C 0.718 177.641 176.870 0.089 0.000 1.219 73 L CA 1.334 56.196 54.840 0.038 0.000 0.915 73 L CB 0.030 42.079 42.059 -0.017 0.000 1.160 73 L HN 0.872 nan 8.230 nan 0.000 0.494 74 S N 0.190 115.941 115.700 0.085 0.000 2.636 74 S HA 0.435 4.905 4.470 -0.000 0.000 0.268 74 S C -0.053 174.578 174.600 0.051 0.000 1.159 74 S CA -0.798 57.478 58.200 0.128 0.000 0.815 74 S CB 0.991 64.273 63.200 0.136 0.000 1.130 74 S HN 0.448 nan 8.310 nan 0.000 0.471 75 D N 0.271 120.701 120.400 0.050 0.000 2.348 75 D HA 0.204 4.844 4.640 -0.000 0.000 0.211 75 D C 0.963 177.210 176.300 -0.089 0.000 0.998 75 D CA 1.069 55.079 54.000 0.017 0.000 0.873 75 D CB 0.341 41.167 40.800 0.044 0.000 0.925 75 D HN 0.649 nan 8.370 nan 0.000 0.524 76 V N -2.549 117.238 119.914 -0.212 0.000 3.177 76 V HA 0.880 5.000 4.120 -0.000 0.000 0.319 76 V C -0.553 175.216 176.094 -0.542 0.000 1.125 76 V CA -1.428 60.668 62.300 -0.341 0.000 1.029 76 V CB 1.766 33.356 31.823 -0.389 0.000 1.119 76 V HN -0.100 nan 8.190 nan 0.000 0.452 77 A N 1.429 123.962 122.820 -0.478 0.000 2.287 77 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 77 A C -0.833 176.479 177.584 -0.453 0.000 1.220 77 A CA -0.478 51.304 52.037 -0.425 0.000 0.835 77 A CB 0.251 19.131 19.000 -0.199 0.000 1.180 77 A HN 0.739 nan 8.150 nan 0.000 0.500 78 F N 1.450 121.373 119.950 -0.045 0.000 2.420 78 F HA 0.250 4.777 4.527 0.000 0.000 0.352 78 F C 1.229 176.996 175.800 -0.055 0.000 1.108 78 F CA -0.055 57.917 58.000 -0.047 0.000 1.162 78 F CB 1.122 40.090 39.000 -0.053 0.000 1.118 78 F HN 0.649 nan 8.300 nan 0.000 0.510 79 Q N 2.950 122.811 119.800 0.102 0.000 2.339 79 Q HA 0.111 4.451 4.340 -0.000 0.000 0.308 79 Q C 0.015 176.007 176.000 -0.014 0.000 1.097 79 Q CA -0.530 55.282 55.803 0.014 0.000 1.007 79 Q CB 0.537 29.274 28.738 -0.000 0.000 1.051 79 Q HN 0.824 nan 8.270 nan 0.000 0.381 80 A N 3.737 126.508 122.820 -0.080 0.000 2.591 80 A HA 0.264 4.584 4.320 -0.000 0.000 0.244 80 A C 1.247 178.756 177.584 -0.125 0.000 1.031 80 A CA 0.956 52.914 52.037 -0.131 0.000 0.767 80 A CB -0.491 18.304 19.000 -0.341 0.000 0.942 80 A HN 1.214 nan 8.150 nan 0.000 0.514 81 G N 1.471 110.230 108.800 -0.070 0.000 2.307 81 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.210 81 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.210 81 G C 0.680 175.549 174.900 -0.051 0.000 1.005 81 G CA 0.562 45.629 45.100 -0.055 0.000 0.634 81 G HN 2.091 nan 8.290 nan 0.000 0.496 82 S N -0.143 115.530 115.700 -0.046 0.000 2.600 82 S HA 0.700 5.170 4.470 -0.000 0.000 0.265 82 S C 0.164 174.700 174.600 -0.107 0.000 1.325 82 S CA 0.070 58.237 58.200 -0.056 0.000 1.002 82 S CB 2.273 65.463 63.200 -0.016 0.000 0.921 82 S HN 1.111 nan 8.310 nan 0.000 0.554 83 V N 0.816 120.647 119.914 -0.137 0.000 2.715 83 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 83 V C -0.346 175.603 176.094 -0.243 0.000 1.054 83 V CA -0.696 61.493 62.300 -0.185 0.000 0.928 83 V CB 1.629 33.358 31.823 -0.158 0.000 1.007 83 V HN 0.850 nan 8.190 nan 0.000 0.437 84 V N 3.807 123.549 119.914 -0.286 0.000 2.932 84 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 84 V C -0.806 175.134 176.094 -0.258 0.000 1.147 84 V CA -0.783 61.309 62.300 -0.347 0.000 0.951 84 V CB 2.357 33.819 31.823 -0.602 0.000 1.031 84 V HN 0.908 nan 8.190 nan 0.000 0.426 85 K N 4.424 124.694 120.400 -0.217 0.000 2.248 85 K HA 0.765 5.085 4.320 -0.000 0.000 0.281 85 K C -0.093 176.420 176.600 -0.145 0.000 1.054 85 K CA 0.133 56.324 56.287 -0.159 0.000 0.903 85 K CB 1.625 34.049 32.500 -0.127 0.000 1.077 85 K HN 0.874 nan 8.250 nan 0.000 0.474 86 A N 3.555 126.303 122.820 -0.120 0.000 2.468 86 A HA 0.742 5.062 4.320 -0.000 0.000 0.270 86 A C -0.961 176.583 177.584 -0.068 0.000 1.217 86 A CA -0.899 51.082 52.037 -0.093 0.000 0.908 86 A CB 1.023 19.969 19.000 -0.090 0.000 1.423 86 A HN 0.849 nan 8.150 nan 0.000 0.459 87 R N -0.173 120.294 120.500 -0.055 0.000 2.564 87 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 87 R C -1.811 174.466 176.300 -0.038 0.000 1.031 87 R CA -0.651 55.423 56.100 -0.043 0.000 0.904 87 R CB 0.809 31.084 30.300 -0.042 0.000 1.199 87 R HN 0.470 nan 8.270 nan 0.000 0.443 88 L N 3.242 124.447 121.223 -0.031 0.000 2.462 88 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 88 L C 0.820 177.675 176.870 -0.024 0.000 1.166 88 L CA -0.222 54.602 54.840 -0.026 0.000 0.880 88 L CB 1.484 43.531 42.059 -0.019 0.000 1.142 88 L HN 0.656 nan 8.230 nan 0.000 0.473 89 V N 2.734 122.633 119.914 -0.025 0.000 3.556 89 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 89 V C 0.671 176.756 176.094 -0.014 0.000 1.422 89 V CA 1.003 63.286 62.300 -0.027 0.000 1.038 89 V CB 0.599 32.395 31.823 -0.045 0.000 0.850 89 V HN 0.989 nan 8.190 nan 0.000 0.437 90 G N -0.654 108.145 108.800 -0.001 0.000 2.367 90 G HA2 0.433 4.393 3.960 -0.000 0.000 0.272 90 G HA3 0.433 4.393 3.960 -0.000 0.000 0.272 90 G C -1.636 173.288 174.900 0.041 0.000 1.271 90 G CA 0.320 45.437 45.100 0.027 0.000 0.893 90 G HN 0.905 nan 8.290 nan 0.000 0.485 91 V N -0.720 119.247 119.914 0.088 0.000 3.036 91 V HA 0.642 4.762 4.120 -0.000 0.000 0.288 91 V C -1.911 174.222 176.094 0.066 0.000 1.407 91 V CA -0.646 61.687 62.300 0.054 0.000 0.983 91 V CB 1.833 33.655 31.823 -0.002 0.000 1.128 91 V HN 1.626 nan 8.190 nan 0.000 0.439 92 L N 6.461 127.654 121.223 -0.051 0.000 2.277 92 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 92 L C 0.049 176.742 176.870 -0.295 0.000 1.028 92 L CA 0.410 55.051 54.840 -0.332 0.000 0.835 92 L CB 0.858 42.608 42.059 -0.515 0.000 1.215 92 L HN 0.843 nan 8.230 nan 0.000 0.425 96 D N 0.206 120.348 120.400 -0.429 0.000 2.837 96 D HA 0.101 4.741 4.640 -0.000 0.000 0.294 96 D C 0.961 176.181 176.300 -1.800 0.000 1.158 96 D CA -0.207 53.102 54.000 -1.152 0.000 1.073 96 D CB 0.215 40.623 40.800 -0.652 0.000 1.419 96 D HN 0.607 nan 8.370 nan 0.000 0.584 97 E N -0.050 118.823 120.200 -2.210 0.000 2.208 97 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 97 E C 1.009 177.421 176.600 -0.314 0.000 1.014 97 E CA 1.829 57.584 56.400 -1.075 0.000 0.819 97 E CB -0.202 29.116 29.700 -0.637 0.000 0.735 97 E HN 0.268 nan 8.360 nan 0.000 0.469 98 S N -0.350 115.155 115.700 -0.326 0.000 2.421 98 S HA 0.308 4.778 4.470 -0.000 0.000 0.224 98 S C 0.616 175.166 174.600 -0.083 0.000 1.035 98 S CA 0.634 58.752 58.200 -0.138 0.000 0.953 98 S CB 0.598 63.727 63.200 -0.119 0.000 0.810 98 S HN 0.709 nan 8.310 nan 0.000 0.497 102 E N 1.728 121.904 120.200 -0.041 0.000 2.408 102 E HA 0.335 4.685 4.350 -0.000 0.000 0.259 102 E C -0.072 176.475 176.600 -0.088 0.000 1.110 102 E CA -0.068 56.288 56.400 -0.073 0.000 0.929 102 E CB 0.779 30.445 29.700 -0.056 0.000 0.971 102 E HN 0.061 nan 8.360 nan 0.000 0.438 103 K N 2.277 122.590 120.400 -0.144 0.000 2.572 103 K HA 0.284 4.604 4.320 -0.000 0.000 0.244 103 K C -0.632 175.887 176.600 -0.134 0.000 0.965 103 K CA -0.352 55.829 56.287 -0.177 0.000 0.943 103 K CB 0.931 33.237 32.500 -0.323 0.000 1.154 103 K HN 0.452 nan 8.250 nan 0.000 0.447 104 L N 3.305 124.467 121.223 -0.102 0.000 2.514 104 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 104 L C 0.430 177.266 176.870 -0.057 0.000 1.223 104 L CA 0.136 54.937 54.840 -0.064 0.000 0.864 104 L CB 0.152 42.176 42.059 -0.058 0.000 1.118 104 L HN 0.286 nan 8.230 nan 0.000 0.494 105 I N 2.484 123.045 120.570 -0.015 0.000 2.377 105 I HA 0.664 4.834 4.170 -0.000 0.000 0.293 105 I C 0.260 176.365 176.117 -0.021 0.000 0.987 105 I CA -0.127 61.172 61.300 -0.001 0.000 1.185 105 I CB 1.197 39.223 38.000 0.044 0.000 1.341 105 I HN 0.710 nan 8.210 nan 0.000 0.455 106 A N 6.759 129.563 122.820 -0.028 0.000 2.602 106 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 106 A C -1.760 175.809 177.584 -0.025 0.000 1.114 106 A CA -0.504 51.513 52.037 -0.034 0.000 0.683 106 A CB 1.983 20.956 19.000 -0.044 0.000 1.281 106 A HN 0.435 nan 8.150 nan 0.000 0.416 107 L N -0.156 121.050 121.223 -0.029 0.000 2.309 107 L HA 0.642 4.982 4.340 -0.000 0.000 0.261 107 L C -2.604 174.250 176.870 -0.026 0.000 1.021 107 L CA -1.880 52.956 54.840 -0.008 0.000 0.823 107 L CB 1.159 43.210 42.059 -0.013 0.000 1.366 107 L HN 0.406 nan 8.230 nan 0.000 0.423 108 P HA 0.260 nan 4.420 nan 0.000 0.274 108 P C -0.197 177.071 177.300 -0.054 0.000 1.246 108 P CA -0.557 62.505 63.100 -0.062 0.000 0.795 108 P CB 0.606 32.277 31.700 -0.050 0.000 1.006 109 I N 2.160 122.686 120.570 -0.073 0.000 2.683 109 I HA -0.100 4.070 4.170 -0.000 0.000 0.286 109 I C 1.572 177.662 176.117 -0.044 0.000 1.175 109 I CA 0.927 62.192 61.300 -0.058 0.000 1.429 109 I CB -0.234 37.727 38.000 -0.065 0.000 1.371 109 I HN 0.364 nan 8.210 nan 0.000 0.569 110 D N 4.978 125.355 120.400 -0.039 0.000 2.172 110 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 110 D C 1.912 178.196 176.300 -0.027 0.000 0.999 110 D CA 1.457 55.437 54.000 -0.033 0.000 0.856 110 D CB -0.035 40.748 40.800 -0.030 0.000 0.934 110 D HN 0.607 nan 8.370 nan 0.000 0.453 111 K N 0.757 121.140 120.400 -0.029 0.000 2.113 111 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 111 K C 2.176 178.762 176.600 -0.024 0.000 1.047 111 K CA 1.072 57.343 56.287 -0.027 0.000 0.928 111 K CB -0.142 32.339 32.500 -0.032 0.000 0.716 111 K HN 0.154 nan 8.250 nan 0.000 0.446 112 I N -0.098 120.454 120.570 -0.029 0.000 2.333 112 I HA -0.101 4.069 4.170 -0.000 0.000 0.246 112 I C 0.201 176.323 176.117 0.009 0.000 1.106 112 I CA 0.801 62.090 61.300 -0.019 0.000 1.411 112 I CB 0.122 38.094 38.000 -0.046 0.000 1.082 112 I HN 0.253 nan 8.210 nan 0.000 0.420 113 D N 0.239 120.640 120.400 0.003 0.000 2.318 113 D HA 0.116 4.756 4.640 -0.000 0.000 0.233 113 D C -2.158 174.122 176.300 -0.034 0.000 1.348 113 D CA -1.315 52.685 54.000 0.001 0.000 0.983 113 D CB 1.260 42.087 40.800 0.045 0.000 1.416 113 D HN -0.109 nan 8.370 nan 0.000 0.558 114 P HA -0.020 nan 4.420 nan 0.000 0.245 114 P C 0.966 178.220 177.300 -0.077 0.000 1.212 114 P CA 0.216 63.289 63.100 -0.046 0.000 0.774 114 P CB 0.282 31.968 31.700 -0.022 0.000 0.999 115 T N -0.053 114.412 114.554 -0.148 0.000 2.649 115 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 115 T C 1.027 175.536 174.700 -0.318 0.000 1.036 115 T CA 1.586 63.515 62.100 -0.284 0.000 1.157 115 T CB -0.714 67.838 68.868 -0.528 0.000 0.861 115 T HN 0.407 nan 8.240 nan 0.000 0.445 116 H N 0.335 119.336 119.070 -0.116 0.000 2.481 116 H HA 0.411 4.967 4.556 -0.000 0.000 0.273 116 H C 1.854 176.756 175.328 -0.711 0.000 1.145 116 H CA 0.175 55.895 56.048 -0.548 0.000 0.964 116 H CB -0.133 29.380 29.762 -0.415 0.000 1.722 116 H HN 0.421 nan 8.280 nan 0.000 0.573 117 S N 0.895 116.435 115.700 -0.266 0.000 2.365 117 S HA -0.307 4.163 4.470 -0.000 0.000 0.225 117 S C 2.101 176.580 174.600 -0.201 0.000 1.039 117 S CA 1.706 59.813 58.200 -0.156 0.000 1.033 117 S CB -1.107 62.078 63.200 -0.026 0.000 0.887 117 S HN 0.639 nan 8.310 nan 0.000 0.447 118 Y N 2.171 122.499 120.300 0.046 0.000 2.348 118 Y HA 0.088 4.638 4.550 -0.000 0.000 0.285 118 Y C 0.859 176.775 175.900 0.027 0.000 1.173 118 Y CA 0.050 58.171 58.100 0.034 0.000 1.263 118 Y CB -1.434 37.048 38.460 0.037 0.000 0.974 118 Y HN 0.120 nan 8.280 nan 0.000 0.547 119 V N 3.881 123.546 119.914 -0.415 0.000 2.341 119 V HA 0.025 4.145 4.120 -0.000 0.000 0.248 119 V C 0.783 176.822 176.094 -0.092 0.000 1.107 119 V CA -0.215 61.990 62.300 -0.159 0.000 1.069 119 V CB 0.423 32.102 31.823 -0.241 0.000 1.177 119 V HN 0.308 nan 8.190 nan 0.000 0.492 120 K N 1.816 122.203 120.400 -0.021 0.000 2.314 120 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 120 K C 0.435 177.024 176.600 -0.018 0.000 1.045 120 K CA 0.382 56.659 56.287 -0.018 0.000 0.988 120 K CB 0.317 32.820 32.500 0.006 0.000 0.783 120 K HN 0.656 nan 8.250 nan 0.000 0.484 121 D N -1.082 119.309 120.400 -0.015 0.000 2.663 121 D HA 0.067 4.707 4.640 -0.000 0.000 0.233 121 D C 0.740 177.025 176.300 -0.025 0.000 1.240 121 D CA -0.579 53.411 54.000 -0.016 0.000 0.774 121 D CB 1.411 42.209 40.800 -0.004 0.000 1.443 121 D HN -0.225 nan 8.370 nan 0.000 0.441 122 I N 2.059 122.611 120.570 -0.030 0.000 2.210 122 I HA -0.360 3.810 4.170 -0.000 0.000 0.249 122 I C 1.918 177.991 176.117 -0.072 0.000 1.047 122 I CA 2.386 63.651 61.300 -0.058 0.000 1.323 122 I CB -0.210 37.775 38.000 -0.024 0.000 1.017 122 I HN 0.561 nan 8.210 nan 0.000 0.427 123 D N -0.944 119.435 120.400 -0.034 0.000 2.309 123 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 123 D C 1.081 177.370 176.300 -0.017 0.000 0.968 123 D CA 1.207 55.192 54.000 -0.025 0.000 0.882 123 D CB -0.770 40.029 40.800 -0.003 0.000 0.918 123 D HN 0.429 nan 8.370 nan 0.000 0.503 124 D N 0.448 120.844 120.400 -0.007 0.000 2.338 124 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 124 D C 0.382 176.696 176.300 0.023 0.000 1.095 124 D CA 0.083 54.103 54.000 0.034 0.000 0.888 124 D CB 0.383 41.223 40.800 0.066 0.000 0.899 124 D HN 0.352 nan 8.370 nan 0.000 0.525 125 L N 1.005 122.202 121.223 -0.043 0.000 2.309 125 L HA 0.176 4.516 4.340 -0.000 0.000 0.282 125 L C 0.892 177.727 176.870 -0.058 0.000 1.036 125 L CA -0.792 54.003 54.840 -0.076 0.000 0.806 125 L CB 1.653 43.615 42.059 -0.162 0.000 1.220 125 L HN -0.113 nan 8.230 nan 0.000 0.429 126 S N 1.811 117.492 115.700 -0.031 0.000 2.559 126 S HA -0.036 4.434 4.470 -0.000 0.000 0.282 126 S C 0.993 175.587 174.600 -0.009 0.000 1.336 126 S CA -0.188 58.011 58.200 -0.002 0.000 1.037 126 S CB 0.933 64.150 63.200 0.029 0.000 0.853 126 S HN 0.806 nan 8.310 nan 0.000 0.523 127 K N 1.104 121.516 120.400 0.020 0.000 2.009 127 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 127 K C 2.013 178.647 176.600 0.057 0.000 1.049 127 K CA 1.980 58.282 56.287 0.026 0.000 0.929 127 K CB -0.651 31.878 32.500 0.049 0.000 0.714 127 K HN 0.877 nan 8.250 nan 0.000 0.440 128 H N 0.502 119.566 119.070 -0.010 0.000 2.289 128 H HA -0.140 4.416 4.556 -0.000 0.000 0.294 128 H C 1.801 177.129 175.328 0.000 0.000 1.095 128 H CA 2.708 58.757 56.048 0.001 0.000 1.256 128 H CB -0.686 29.075 29.762 -0.001 0.000 1.359 128 H HN 0.283 nan 8.280 nan 0.000 0.487 129 T N 0.874 115.434 114.554 0.009 0.000 2.592 129 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 129 T C 2.300 176.941 174.700 -0.098 0.000 1.060 129 T CA 2.024 64.084 62.100 -0.066 0.000 1.167 129 T CB -0.570 68.254 68.868 -0.074 0.000 0.863 129 T HN 0.258 nan 8.240 nan 0.000 0.431 130 L N 0.825 121.959 121.223 -0.150 0.000 2.079 130 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 130 L C 2.540 179.454 176.870 0.073 0.000 1.081 130 L CA 1.228 55.929 54.840 -0.231 0.000 0.752 130 L CB -0.746 41.053 42.059 -0.434 0.000 0.896 130 L HN 0.255 nan 8.230 nan 0.000 0.433 131 D N 0.343 120.766 120.400 0.038 0.000 2.084 131 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 131 D C 2.083 178.439 176.300 0.092 0.000 0.990 131 D CA 1.217 55.269 54.000 0.086 0.000 0.826 131 D CB -0.164 40.648 40.800 0.021 0.000 0.971 131 D HN 0.235 nan 8.370 nan 0.000 0.453 132 K N 0.592 120.950 120.400 -0.070 0.000 2.074 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 132 K C 2.322 179.032 176.600 0.183 0.000 1.048 132 K CA 0.883 57.150 56.287 -0.033 0.000 0.926 132 K CB -0.142 32.247 32.500 -0.185 0.000 0.713 132 K HN 0.114 nan 8.250 nan 0.000 0.444 133 I N 0.728 121.424 120.570 0.210 0.000 2.163 133 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 133 I C 2.603 179.047 176.117 0.544 0.000 1.081 133 I CA 1.202 62.728 61.300 0.377 0.000 1.353 133 I CB -0.317 37.909 38.000 0.376 0.000 1.054 133 I HN 0.193 nan 8.210 nan 0.000 0.407 134 K N 0.456 121.145 120.400 0.482 0.000 1.991 134 K HA -0.305 4.015 4.320 -0.000 0.000 0.212 134 K C 2.497 179.294 176.600 0.328 0.000 1.049 134 K CA 1.897 58.392 56.287 0.347 0.000 0.932 134 K CB -0.412 32.270 32.500 0.304 0.000 0.717 134 K HN 0.369 nan 8.250 nan 0.000 0.441 135 H N 0.133 119.329 119.070 0.209 0.000 2.321 135 H HA -0.230 4.326 4.556 -0.000 0.000 0.295 135 H C 2.037 177.459 175.328 0.157 0.000 1.102 135 H CA 2.264 58.404 56.048 0.153 0.000 1.266 135 H CB -0.573 29.259 29.762 0.116 0.000 1.363 135 H HN 0.311 nan 8.280 nan 0.000 0.492 136 F N 0.921 121.006 119.950 0.224 0.000 2.027 136 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 136 F C 2.370 178.074 175.800 -0.161 0.000 1.129 136 F CA 2.284 60.284 58.000 0.001 0.000 1.195 136 F CB -1.213 37.711 39.000 -0.126 0.000 0.960 136 F HN 0.088 nan 8.300 nan 0.000 0.485 137 F N 0.813 120.716 119.950 -0.078 0.000 2.250 137 F HA -0.190 4.337 4.527 0.000 0.000 0.301 137 F C 2.312 178.129 175.800 0.028 0.000 1.077 137 F CA 1.638 59.512 58.000 -0.209 0.000 1.348 137 F CB -0.809 38.172 39.000 -0.031 0.000 1.040 137 F HN 0.298 nan 8.300 nan 0.000 0.509 138 E N -0.482 119.788 120.200 0.116 0.000 2.403 138 E HA 0.049 4.399 4.350 -0.000 0.000 0.188 138 E C 0.803 177.348 176.600 -0.091 0.000 1.056 138 E CA 0.870 57.297 56.400 0.045 0.000 0.892 138 E CB -0.369 29.352 29.700 0.035 0.000 1.049 138 E HN 0.410 nan 8.360 nan 0.000 0.465 139 T N -3.531 110.922 114.554 -0.168 0.000 3.147 139 T HA -0.045 4.305 4.350 -0.000 0.000 0.275 139 T C 1.199 175.758 174.700 -0.235 0.000 0.879 139 T CA -0.106 61.853 62.100 -0.235 0.000 0.863 139 T CB -1.187 67.442 68.868 -0.398 0.000 1.236 139 T HN 0.409 nan 8.240 nan 0.000 0.582 140 Y N 2.082 122.021 120.300 -0.601 0.000 2.680 140 Y HA 0.455 5.005 4.550 -0.000 0.000 0.303 140 Y C 1.218 176.852 175.900 -0.443 0.000 1.166 140 Y CA -0.043 57.638 58.100 -0.699 0.000 1.344 140 Y CB -0.104 37.533 38.460 -1.372 0.000 1.002 140 Y HN 0.076 nan 8.280 nan 0.000 0.537 141 K N 0.042 120.077 120.400 -0.609 0.000 2.564 141 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 141 K C 0.097 176.502 176.600 -0.325 0.000 1.086 141 K CA 0.012 55.941 56.287 -0.596 0.000 1.062 141 K CB 0.432 32.475 32.500 -0.760 0.000 0.849 141 K HN 0.213 nan 8.250 nan 0.000 0.529 142 D N 1.192 121.461 120.400 -0.218 0.000 2.104 142 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 142 D C 1.403 177.645 176.300 -0.098 0.000 0.994 142 D CA 1.362 55.291 54.000 -0.119 0.000 0.830 142 D CB 0.248 40.998 40.800 -0.082 0.000 0.959 142 D HN 0.074 nan 8.370 nan 0.000 0.452 143 L N 0.857 122.024 121.223 -0.093 0.000 2.622 143 L HA 0.025 4.365 4.340 -0.000 0.000 0.233 143 L C 0.729 177.563 176.870 -0.060 0.000 1.156 143 L CA 0.677 55.508 54.840 -0.014 0.000 0.866 143 L CB -0.479 41.637 42.059 0.095 0.000 0.980 143 L HN -0.089 nan 8.230 nan 0.000 0.448 144 E N 2.161 122.203 120.200 -0.263 0.000 2.152 144 E HA 0.161 4.511 4.350 -0.000 0.000 0.285 144 E C -2.052 174.455 176.600 -0.155 0.000 1.043 144 E CA -2.005 54.174 56.400 -0.368 0.000 0.839 144 E CB 0.757 30.114 29.700 -0.572 0.000 1.069 144 E HN 0.042 nan 8.360 nan 0.000 0.399 145 P HA -0.099 nan 4.420 nan 0.000 0.265 145 P C -0.658 176.629 177.300 -0.022 0.000 1.193 145 P CA -0.007 63.086 63.100 -0.012 0.000 0.765 145 P CB 0.432 32.147 31.700 0.025 0.000 0.823 146 N N 0.703 119.410 118.700 0.012 0.000 2.641 146 N HA -0.198 4.542 4.740 -0.000 0.000 0.267 146 N C -0.354 175.167 175.510 0.019 0.000 1.087 146 N CA 1.240 54.316 53.050 0.042 0.000 0.731 146 N CB -1.109 37.394 38.487 0.025 0.000 0.886 146 N HN 0.639 nan 8.380 nan 0.000 0.547 147 K N 0.416 120.844 120.400 0.047 0.000 2.577 147 K HA 0.268 4.588 4.320 -0.000 0.000 0.267 147 K C -1.288 175.311 176.600 -0.002 0.000 0.979 147 K CA -0.790 55.449 56.287 -0.080 0.000 0.942 147 K CB 1.508 33.889 32.500 -0.199 0.000 1.343 147 K HN 0.330 nan 8.250 nan 0.000 0.436 148 W N 1.658 122.892 121.300 -0.110 0.000 3.040 148 W HA 0.833 5.493 4.660 -0.000 0.000 0.344 148 W C -1.625 174.855 176.519 -0.065 0.000 1.201 148 W CA -1.051 56.237 57.345 -0.096 0.000 1.119 148 W CB 0.573 29.994 29.460 -0.065 0.000 1.478 148 W HN 0.153 nan 8.180 nan 0.000 0.586 149 V N 1.618 121.660 119.914 0.213 0.000 2.711 149 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 149 V C -0.702 175.552 176.094 0.267 0.000 1.097 149 V CA -0.940 61.425 62.300 0.108 0.000 0.906 149 V CB 1.936 33.813 31.823 0.091 0.000 1.015 149 V HN 0.537 nan 8.190 nan 0.000 0.427 150 K N 4.116 124.680 120.400 0.274 0.000 2.449 150 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 150 K C -1.250 175.413 176.600 0.105 0.000 0.989 150 K CA -0.444 55.975 56.287 0.220 0.000 0.916 150 K CB 1.666 34.343 32.500 0.294 0.000 1.136 150 K HN 0.484 nan 8.250 nan 0.000 0.439 151 V N 5.846 125.797 119.914 0.061 0.000 2.389 151 V HA 0.079 4.199 4.120 -0.000 0.000 0.264 151 V C 0.747 176.818 176.094 -0.040 0.000 1.049 151 V CA -0.473 61.819 62.300 -0.013 0.000 0.932 151 V CB 0.928 32.738 31.823 -0.022 0.000 1.011 151 V HN 0.798 nan 8.190 nan 0.000 0.475 152 K N 3.316 123.675 120.400 -0.068 0.000 1.973 152 K HA 0.318 4.638 4.320 -0.000 0.000 0.210 152 K C 0.993 177.537 176.600 -0.092 0.000 1.045 152 K CA 1.282 57.534 56.287 -0.058 0.000 0.937 152 K CB -0.313 32.156 32.500 -0.052 0.000 0.721 152 K HN 0.968 nan 8.250 nan 0.000 0.438 153 G N -2.179 106.503 108.800 -0.196 0.000 2.327 153 G HA2 0.310 4.270 3.960 -0.000 0.000 0.291 153 G HA3 0.310 4.270 3.960 -0.000 0.000 0.291 153 G C -1.404 173.268 174.900 -0.380 0.000 1.290 153 G CA -1.075 43.881 45.100 -0.240 0.000 0.857 153 G HN -0.020 nan 8.290 nan 0.000 0.520 154 F N 0.562 120.509 119.950 -0.005 0.000 2.457 154 F HA 0.769 5.296 4.527 -0.000 0.000 0.330 154 F C 0.841 176.634 175.800 -0.012 0.000 1.069 154 F CA -0.382 57.608 58.000 -0.017 0.000 1.009 154 F CB 1.713 40.705 39.000 -0.014 0.000 1.276 154 F HN 0.420 nan 8.300 nan 0.000 0.492 155 E N -0.414 119.902 120.200 0.194 0.000 2.446 155 E HA 0.248 4.598 4.350 -0.000 0.000 0.276 155 E C -1.427 175.222 176.600 0.081 0.000 0.969 155 E CA -1.245 55.215 56.400 0.100 0.000 0.800 155 E CB 1.880 31.610 29.700 0.049 0.000 1.341 155 E HN 0.591 nan 8.360 nan 0.000 0.460 156 N N 0.251 118.980 118.700 0.048 0.000 2.317 156 N HA -0.016 4.724 4.740 -0.000 0.000 0.245 156 N C 0.727 176.249 175.510 0.020 0.000 1.294 156 N CA -0.341 52.727 53.050 0.029 0.000 0.924 156 N CB 0.888 39.388 38.487 0.021 0.000 1.186 156 N HN 0.512 nan 8.380 nan 0.000 0.495 157 K N -0.177 120.229 120.400 0.010 0.000 2.020 157 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 157 K C 1.630 178.232 176.600 0.003 0.000 1.050 157 K CA 1.791 58.080 56.287 0.003 0.000 0.929 157 K CB -0.283 32.215 32.500 -0.003 0.000 0.714 157 K HN 0.710 nan 8.250 nan 0.000 0.443 158 E N 0.164 120.367 120.200 0.004 0.000 2.108 158 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 158 E C 1.988 178.589 176.600 0.003 0.000 1.022 158 E CA 1.856 58.258 56.400 0.003 0.000 0.823 158 E CB -0.263 29.439 29.700 0.005 0.000 0.744 158 E HN 0.379 nan 8.360 nan 0.000 0.456 159 S N -0.419 115.285 115.700 0.006 0.000 2.359 159 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 159 S C 2.015 176.615 174.600 -0.000 0.000 1.039 159 S CA 1.713 59.916 58.200 0.005 0.000 1.042 159 S CB -0.483 62.724 63.200 0.011 0.000 0.915 159 S HN 0.461 nan 8.310 nan 0.000 0.439 160 A N 1.768 124.589 122.820 0.001 0.000 1.859 160 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 160 A C 2.128 179.705 177.584 -0.011 0.000 1.198 160 A CA 1.908 53.942 52.037 -0.006 0.000 0.629 160 A CB -1.196 17.802 19.000 -0.004 0.000 0.830 160 A HN 0.649 nan 8.150 nan 0.000 0.446 161 I N -0.335 120.230 120.570 -0.009 0.000 2.121 161 I HA -0.433 3.737 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 2.325 63.619 61.300 -0.011 0.000 1.308 161 I CB -0.504 37.492 38.000 -0.007 0.000 1.015 161 I HN 0.360 nan 8.210 nan 0.000 0.410 162 K N 0.441 120.835 120.400 -0.010 0.000 1.987 162 K HA -0.189 4.131 4.320 -0.000 0.000 0.216 162 K C 1.990 178.581 176.600 -0.015 0.000 1.051 162 K CA 1.959 58.240 56.287 -0.010 0.000 0.942 162 K CB -0.627 31.869 32.500 -0.006 0.000 0.722 162 K HN 0.123 nan 8.250 nan 0.000 0.444 163 V N 1.859 121.764 119.914 -0.015 0.000 2.363 163 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 163 V C 2.200 178.279 176.094 -0.025 0.000 1.074 163 V CA 1.692 63.981 62.300 -0.018 0.000 1.069 163 V CB -0.628 31.183 31.823 -0.020 0.000 0.659 163 V HN 0.274 nan 8.190 nan 0.000 0.455 164 L N 0.656 121.861 121.223 -0.030 0.000 1.937 164 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 164 L C 2.445 179.278 176.870 -0.063 0.000 1.077 164 L CA 2.260 57.072 54.840 -0.047 0.000 0.758 164 L CB -1.097 40.937 42.059 -0.042 0.000 0.888 164 L HN 0.344 nan 8.230 nan 0.000 0.433 165 E N -0.311 119.858 120.200 -0.052 0.000 2.114 165 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 165 E C 2.088 178.664 176.600 -0.039 0.000 1.008 165 E CA 1.845 58.214 56.400 -0.051 0.000 0.810 165 E CB -0.280 29.403 29.700 -0.028 0.000 0.739 165 E HN 0.353 nan 8.360 nan 0.000 0.456 166 K N 0.897 121.281 120.400 -0.026 0.000 2.034 166 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 166 K C 1.837 178.430 176.600 -0.012 0.000 1.051 166 K CA 1.903 58.181 56.287 -0.015 0.000 0.931 166 K CB -0.507 31.986 32.500 -0.012 0.000 0.715 166 K HN 0.155 nan 8.250 nan 0.000 0.446 167 A N -0.157 122.651 122.820 -0.020 0.000 2.119 167 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 167 A C 2.099 179.679 177.584 -0.007 0.000 1.152 167 A CA 0.868 52.902 52.037 -0.006 0.000 0.708 167 A CB -0.474 18.522 19.000 -0.007 0.000 0.805 167 A HN 0.355 nan 8.150 nan 0.000 0.460 168 I N -0.380 120.152 120.570 -0.063 0.000 2.233 168 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 168 I C 2.109 178.235 176.117 0.015 0.000 1.093 168 I CA 1.023 62.257 61.300 -0.111 0.000 1.380 168 I CB -0.193 37.679 38.000 -0.213 0.000 1.067 168 I HN 0.122 nan 8.210 nan 0.000 0.413 169 K N 1.389 121.798 120.400 0.015 0.000 2.103 169 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 169 K C 2.086 178.720 176.600 0.056 0.000 1.052 169 K CA 1.392 57.703 56.287 0.040 0.000 0.945 169 K CB -0.834 31.676 32.500 0.017 0.000 0.722 169 K HN 0.260 nan 8.250 nan 0.000 0.443 170 A N 0.605 123.453 122.820 0.046 0.000 2.234 170 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 170 A C 1.966 179.589 177.584 0.064 0.000 1.167 170 A CA 1.017 53.077 52.037 0.038 0.000 0.698 170 A CB -0.588 18.429 19.000 0.028 0.000 0.779 170 A HN 0.386 nan 8.150 nan 0.000 0.475 171 Y N 0.814 121.100 120.300 -0.024 0.000 2.163 171 Y HA 0.071 4.621 4.550 -0.000 0.000 0.288 171 Y C 1.240 177.137 175.900 -0.004 0.000 1.112 171 Y CA 1.307 59.398 58.100 -0.014 0.000 1.104 171 Y CB -0.284 38.167 38.460 -0.015 0.000 1.016 171 Y HN 0.466 nan 8.280 nan 0.000 0.497 172 Q N 0.000 119.805 119.800 0.009 0.000 2.315 172 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 172 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 172 Q CB 0.000 28.792 28.738 0.091 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481