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 3c1l_1_K DATA FIRST_RESID 3 DATA SEQUENCE GKISALDXXX XELSEPTKAY FAKCEEKLGL VPNVLKAYAF DDKKLRAFTD DATA SEQUENCE IYNDLXLGES GLSKLDREXI AVAVSSINHC YYCLTAHGAA VRQLSGDPAL DATA SEQUENCE GEXLVXNFRA ADLSPRQTAX LEFAVKLTEE PAKIVEADRA ALRKAGFSDR DATA SEQUENCE DIWDIASTAA FFNXSNRVAA AIDXRPNDEY HAXAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.909 174.900 0.015 0.000 0.946 3 G CA 0.000 45.109 45.100 0.015 0.000 0.502 4 K N 0.072 120.484 120.400 0.020 0.000 2.202 4 K HA 0.794 5.114 4.320 -0.000 0.000 0.264 4 K C 1.202 177.820 176.600 0.031 0.000 1.010 4 K CA 0.329 56.627 56.287 0.018 0.000 0.940 4 K CB 0.572 33.080 32.500 0.014 0.000 0.983 4 K HN 1.360 nan 8.250 nan 0.000 0.475 5 I N -0.411 120.173 120.570 0.023 0.000 4.035 5 I HA 0.334 4.504 4.170 -0.000 0.000 0.321 5 I C 0.898 177.036 176.117 0.035 0.000 1.289 5 I CA 1.012 62.336 61.300 0.040 0.000 1.236 5 I CB -0.532 37.485 38.000 0.029 0.000 1.076 5 I HN 0.597 nan 8.210 nan 0.000 0.418 6 S N -1.415 114.289 115.700 0.005 0.000 2.671 6 S HA 0.742 5.212 4.470 -0.000 0.000 0.277 6 S C 0.874 175.465 174.600 -0.014 0.000 1.165 6 S CA 0.120 58.315 58.200 -0.009 0.000 0.822 6 S CB 1.455 64.620 63.200 -0.058 0.000 1.150 6 S HN 0.886 nan 8.310 nan 0.000 0.479 7 A N -0.145 122.664 122.820 -0.017 0.000 2.251 7 A HA 0.590 4.909 4.320 -0.000 0.000 0.209 7 A C 0.683 178.239 177.584 -0.047 0.000 1.187 7 A CA 0.544 52.567 52.037 -0.023 0.000 0.823 7 A CB -0.889 18.103 19.000 -0.012 0.000 0.846 7 A HN 1.022 nan 8.150 nan 0.000 0.486 8 L N -1.106 120.073 121.223 -0.074 0.000 2.322 8 L HA 0.730 5.070 4.340 -0.000 0.000 0.279 8 L C -0.002 176.793 176.870 -0.125 0.000 1.036 8 L CA -0.013 54.763 54.840 -0.108 0.000 0.807 8 L CB 0.043 42.013 42.059 -0.147 0.000 1.226 8 L HN 0.546 nan 8.230 nan 0.000 0.433 15 L N 1.269 122.540 121.223 0.080 0.000 2.640 15 L HA 0.573 4.913 4.340 -0.000 0.000 0.300 15 L C 1.414 178.297 176.870 0.021 0.000 1.259 15 L CA 0.588 55.470 54.840 0.070 0.000 0.879 15 L CB -0.563 41.572 42.059 0.128 0.000 1.125 15 L HN 1.691 nan 8.230 nan 0.000 0.507 16 S N 1.016 116.706 115.700 -0.017 0.000 2.617 16 S HA 0.304 4.774 4.470 -0.000 0.000 0.259 16 S C 0.888 175.465 174.600 -0.039 0.000 1.301 16 S CA 0.258 58.441 58.200 -0.029 0.000 0.984 16 S CB 0.709 63.882 63.200 -0.045 0.000 0.954 16 S HN 0.801 nan 8.310 nan 0.000 0.572 17 E N 1.078 121.260 120.200 -0.029 0.000 2.072 17 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 17 E C -0.508 176.069 176.600 -0.038 0.000 0.985 17 E CA 0.957 57.343 56.400 -0.023 0.000 0.801 17 E CB -2.281 27.412 29.700 -0.012 0.000 0.750 17 E HN 0.536 nan 8.360 nan 0.000 0.452 18 P HA -0.110 nan 4.420 nan 0.000 0.213 18 P C 1.419 178.657 177.300 -0.103 0.000 1.170 18 P CA 1.810 64.871 63.100 -0.064 0.000 0.902 18 P CB -0.247 31.406 31.700 -0.078 0.000 0.789 19 T N -0.256 114.188 114.554 -0.182 0.000 2.759 19 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 19 T C 1.681 176.088 174.700 -0.488 0.000 1.042 19 T CA 1.334 63.199 62.100 -0.391 0.000 1.140 19 T CB -0.464 68.153 68.868 -0.417 0.000 0.864 19 T HN 0.256 nan 8.240 nan 0.000 0.455 20 K N 1.014 121.283 120.400 -0.218 0.000 2.097 20 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 20 K C 2.683 179.289 176.600 0.011 0.000 1.050 20 K CA 1.095 57.344 56.287 -0.063 0.000 0.938 20 K CB -0.244 32.262 32.500 0.009 0.000 0.718 20 K HN 0.299 nan 8.250 nan 0.000 0.442 21 A N 0.475 123.298 122.820 0.006 0.000 2.015 21 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 21 A C 1.965 179.599 177.584 0.083 0.000 1.163 21 A CA 1.032 53.095 52.037 0.043 0.000 0.646 21 A CB -0.546 18.475 19.000 0.036 0.000 0.806 21 A HN 0.356 nan 8.150 nan 0.000 0.448 22 Y N -0.421 119.834 120.300 -0.075 0.000 2.163 22 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 22 Y C 1.894 177.879 175.900 0.141 0.000 1.136 22 Y CA 1.592 59.677 58.100 -0.025 0.000 1.147 22 Y CB -0.403 37.978 38.460 -0.132 0.000 0.987 22 Y HN 0.301 nan 8.280 nan 0.000 0.509 23 F N -0.139 119.848 119.950 0.062 0.000 2.186 23 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 23 F C 2.630 178.400 175.800 -0.050 0.000 1.090 23 F CA 0.668 58.656 58.000 -0.019 0.000 1.307 23 F CB -1.680 37.351 39.000 0.052 0.000 1.019 23 F HN 0.139 nan 8.300 nan 0.000 0.489 24 A N 0.517 123.434 122.820 0.161 0.000 1.917 24 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 24 A C 2.431 180.028 177.584 0.022 0.000 1.182 24 A CA 3.002 55.083 52.037 0.073 0.000 0.633 24 A CB -1.224 17.811 19.000 0.058 0.000 0.819 24 A HN 0.349 nan 8.150 nan 0.000 0.448 25 K N -1.151 119.242 120.400 -0.012 0.000 2.217 25 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 25 K C 1.993 178.527 176.600 -0.110 0.000 1.051 25 K CA 1.449 57.698 56.287 -0.063 0.000 0.952 25 K CB -1.648 30.803 32.500 -0.081 0.000 0.736 25 K HN 0.654 nan 8.250 nan 0.000 0.453 26 C N 0.314 119.527 119.300 -0.145 0.000 2.548 26 C HA -0.045 4.415 4.460 -0.000 0.000 0.284 26 C C 2.640 177.595 174.990 -0.058 0.000 1.252 26 C CA 1.103 60.049 59.018 -0.119 0.000 1.725 26 C CB -0.387 27.297 27.740 -0.094 0.000 2.098 26 C HN 0.833 nan 8.230 nan 0.000 0.471 27 E N 1.468 121.644 120.200 -0.041 0.000 2.164 27 E HA -0.282 4.068 4.350 -0.000 0.000 0.206 27 E C 2.017 178.601 176.600 -0.025 0.000 1.032 27 E CA 3.008 59.387 56.400 -0.034 0.000 0.832 27 E CB -0.299 29.391 29.700 -0.017 0.000 0.742 27 E HN 0.664 nan 8.360 nan 0.000 0.460 28 E N -0.259 119.929 120.200 -0.020 0.000 2.110 28 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 28 E C 2.124 178.717 176.600 -0.012 0.000 0.988 28 E CA 2.481 58.873 56.400 -0.013 0.000 0.804 28 E CB -1.034 28.661 29.700 -0.009 0.000 0.745 28 E HN 0.559 nan 8.360 nan 0.000 0.458 29 K N -0.576 119.814 120.400 -0.018 0.000 2.190 29 K HA 0.505 4.825 4.320 -0.000 0.000 0.202 29 K C 1.463 178.063 176.600 0.001 0.000 1.045 29 K CA 0.801 57.084 56.287 -0.006 0.000 0.976 29 K CB -0.135 32.361 32.500 -0.007 0.000 0.849 29 K HN 0.231 nan 8.250 nan 0.000 0.468 30 L N -0.830 120.390 121.223 -0.006 0.000 2.744 30 L HA 0.566 4.906 4.340 -0.000 0.000 0.218 30 L C 2.033 178.888 176.870 -0.025 0.000 1.190 30 L CA 0.503 55.341 54.840 -0.003 0.000 0.869 30 L CB 0.236 42.296 42.059 0.001 0.000 1.652 30 L HN 0.266 nan 8.230 nan 0.000 0.519 31 G N -0.947 107.825 108.800 -0.046 0.000 3.126 31 G HA2 0.436 4.396 3.960 -0.000 0.000 0.224 31 G HA3 0.436 4.396 3.960 -0.000 0.000 0.224 31 G C -0.051 174.797 174.900 -0.086 0.000 1.142 31 G CA 0.291 45.355 45.100 -0.060 0.000 0.759 31 G HN 0.291 nan 8.290 nan 0.000 0.550 32 L N -2.690 118.472 121.223 -0.103 0.000 2.485 32 L HA 0.778 5.117 4.340 -0.000 0.000 0.245 32 L C -1.217 175.575 176.870 -0.131 0.000 1.137 32 L CA -1.823 52.933 54.840 -0.141 0.000 0.954 32 L CB 0.842 42.763 42.059 -0.230 0.000 1.560 32 L HN -0.231 nan 8.230 nan 0.000 0.403 33 V N 1.091 120.899 119.914 -0.176 0.000 2.407 33 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 33 V C -2.322 173.660 176.094 -0.186 0.000 1.018 33 V CA -1.335 60.833 62.300 -0.219 0.000 0.842 33 V CB 1.573 33.145 31.823 -0.418 0.000 0.996 33 V HN 0.662 nan 8.190 nan 0.000 0.426 34 P HA 0.128 nan 4.420 nan 0.000 0.264 34 P C 0.446 177.766 177.300 0.034 0.000 1.193 34 P CA 0.179 63.310 63.100 0.052 0.000 0.763 34 P CB 0.548 32.345 31.700 0.163 0.000 0.810 35 N N 2.000 120.769 118.700 0.114 0.000 2.289 35 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 35 N C 1.711 177.276 175.510 0.091 0.000 1.016 35 N CA 0.625 53.733 53.050 0.096 0.000 0.872 35 N CB -0.833 37.757 38.487 0.172 0.000 0.973 35 N HN 0.199 nan 8.380 nan 0.000 0.433 36 V N 1.087 121.064 119.914 0.105 0.000 2.469 36 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 36 V C 1.817 177.857 176.094 -0.090 0.000 1.064 36 V CA 1.360 63.583 62.300 -0.129 0.000 1.066 36 V CB -0.265 31.352 31.823 -0.344 0.000 0.667 36 V HN 0.246 nan 8.190 nan 0.000 0.461 37 L N -0.648 120.581 121.223 0.010 0.000 2.109 37 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 37 L C 2.671 179.692 176.870 0.252 0.000 1.086 37 L CA 1.860 56.803 54.840 0.172 0.000 0.760 37 L CB -0.733 41.529 42.059 0.339 0.000 0.910 37 L HN 0.260 nan 8.230 nan 0.000 0.437 38 K N 0.569 121.007 120.400 0.063 0.000 2.057 38 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 38 K C 2.298 178.990 176.600 0.153 0.000 1.049 38 K CA 1.364 57.697 56.287 0.077 0.000 0.931 38 K CB -0.287 32.180 32.500 -0.056 0.000 0.714 38 K HN 0.261 nan 8.250 nan 0.000 0.440 39 A N 0.405 123.289 122.820 0.107 0.000 1.933 39 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 39 A C 1.592 179.273 177.584 0.160 0.000 1.175 39 A CA 1.327 53.404 52.037 0.066 0.000 0.628 39 A CB -0.583 18.398 19.000 -0.033 0.000 0.814 39 A HN 0.316 nan 8.150 nan 0.000 0.444 40 Y N -0.771 119.581 120.300 0.087 0.000 2.511 40 Y HA 0.299 4.849 4.550 -0.000 0.000 0.279 40 Y C 2.407 178.373 175.900 0.110 0.000 1.157 40 Y CA 0.089 58.247 58.100 0.096 0.000 1.300 40 Y CB -0.130 38.287 38.460 -0.072 0.000 1.052 40 Y HN 0.319 nan 8.280 nan 0.000 0.529 41 A N 0.013 123.038 122.820 0.342 0.000 2.216 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 41 A C 1.644 179.350 177.584 0.204 0.000 1.160 41 A CA 0.771 52.975 52.037 0.277 0.000 0.725 41 A CB -1.476 17.773 19.000 0.414 0.000 0.784 41 A HN 0.591 nan 8.150 nan 0.000 0.472 42 F N -0.959 119.024 119.950 0.055 0.000 2.802 42 F HA 0.293 4.820 4.527 -0.000 0.000 0.300 42 F C -0.061 175.748 175.800 0.015 0.000 1.168 42 F CA -0.167 57.846 58.000 0.021 0.000 1.433 42 F CB 0.028 39.022 39.000 -0.010 0.000 1.115 42 F HN 0.127 nan 8.300 nan 0.000 0.582 43 D N 0.574 120.672 120.400 -0.503 0.000 2.452 43 D HA 0.140 4.780 4.640 -0.000 0.000 0.226 43 D C 0.599 176.773 176.300 -0.210 0.000 1.366 43 D CA 0.631 54.385 54.000 -0.411 0.000 0.986 43 D CB 1.048 41.451 40.800 -0.662 0.000 1.420 43 D HN 0.194 nan 8.370 nan 0.000 0.583 44 D N 2.500 122.825 120.400 -0.125 0.000 2.190 44 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 44 D C 1.807 178.059 176.300 -0.079 0.000 0.992 44 D CA 2.510 56.454 54.000 -0.093 0.000 0.854 44 D CB -0.374 40.372 40.800 -0.089 0.000 0.936 44 D HN 0.512 nan 8.370 nan 0.000 0.462 45 K N 0.620 120.971 120.400 -0.081 0.000 2.057 45 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 45 K C 2.256 178.841 176.600 -0.025 0.000 1.050 45 K CA 1.601 57.856 56.287 -0.054 0.000 0.935 45 K CB -0.593 31.875 32.500 -0.053 0.000 0.715 45 K HN 0.553 nan 8.250 nan 0.000 0.439 46 K N -0.355 120.020 120.400 -0.041 0.000 2.031 46 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 46 K C 2.208 178.917 176.600 0.182 0.000 1.049 46 K CA 1.074 57.402 56.287 0.067 0.000 0.939 46 K CB -0.316 32.166 32.500 -0.029 0.000 0.717 46 K HN 0.205 nan 8.250 nan 0.000 0.438 47 L N 1.817 123.110 121.223 0.116 0.000 2.012 47 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 47 L C 2.207 179.102 176.870 0.042 0.000 1.073 47 L CA 1.721 56.628 54.840 0.111 0.000 0.748 47 L CB -0.383 41.712 42.059 0.060 0.000 0.891 47 L HN 0.056 nan 8.230 nan 0.000 0.431 48 R N -0.173 120.315 120.500 -0.020 0.000 2.073 48 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 48 R C 2.217 178.513 176.300 -0.007 0.000 1.134 48 R CA 1.493 57.561 56.100 -0.054 0.000 0.952 48 R CB -1.312 28.946 30.300 -0.070 0.000 0.850 48 R HN 0.537 nan 8.270 nan 0.000 0.433 49 A N 0.333 123.169 122.820 0.027 0.000 1.940 49 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 49 A C 2.096 179.713 177.584 0.055 0.000 1.176 49 A CA 1.327 53.389 52.037 0.042 0.000 0.631 49 A CB -0.694 18.346 19.000 0.065 0.000 0.814 49 A HN 0.347 nan 8.150 nan 0.000 0.446 50 F N 1.133 121.029 119.950 -0.091 0.000 2.075 50 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 50 F C 2.500 178.266 175.800 -0.057 0.000 1.113 50 F CA 2.387 60.275 58.000 -0.187 0.000 1.218 50 F CB -0.720 37.872 39.000 -0.681 0.000 0.984 50 F HN 0.187 nan 8.300 nan 0.000 0.472 51 T N 0.289 114.852 114.554 0.015 0.000 2.788 51 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 51 T C 1.342 176.021 174.700 -0.036 0.000 1.044 51 T CA 1.648 63.753 62.100 0.009 0.000 1.139 51 T CB -0.426 68.482 68.868 0.066 0.000 0.867 51 T HN 0.271 nan 8.240 nan 0.000 0.454 52 D N 1.164 121.535 120.400 -0.050 0.000 2.084 52 D HA -0.047 4.593 4.640 -0.000 0.000 0.194 52 D C 2.491 178.737 176.300 -0.089 0.000 0.990 52 D CA 1.444 55.413 54.000 -0.053 0.000 0.826 52 D CB -0.916 39.864 40.800 -0.034 0.000 0.971 52 D HN 0.423 nan 8.370 nan 0.000 0.453 53 I N 0.062 120.574 120.570 -0.097 0.000 2.264 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 53 I C 2.484 178.442 176.117 -0.264 0.000 1.111 53 I CA 1.753 62.987 61.300 -0.111 0.000 1.382 53 I CB -1.491 36.507 38.000 -0.004 0.000 1.060 53 I HN 0.091 nan 8.210 nan 0.000 0.418 54 Y N 1.361 121.371 120.300 -0.484 0.000 2.243 54 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 54 Y C 2.550 178.224 175.900 -0.376 0.000 1.124 54 Y CA 2.058 59.791 58.100 -0.612 0.000 1.159 54 Y CB -0.247 37.788 38.460 -0.708 0.000 1.008 54 Y HN 0.429 nan 8.280 nan 0.000 0.527 55 N N 0.530 119.088 118.700 -0.236 0.000 2.106 55 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 55 N C 1.528 176.893 175.510 -0.241 0.000 1.029 55 N CA 1.740 54.662 53.050 -0.213 0.000 0.848 55 N CB -0.737 37.719 38.487 -0.052 0.000 1.007 55 N HN 0.496 nan 8.380 nan 0.000 0.423 56 D N 0.029 120.311 120.400 -0.197 0.000 2.221 56 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 56 D C 0.938 177.111 176.300 -0.212 0.000 0.982 56 D CA 0.848 54.752 54.000 -0.160 0.000 0.857 56 D CB 0.051 40.785 40.800 -0.110 0.000 0.934 56 D HN 0.147 nan 8.370 nan 0.000 0.475 60 G N 0.244 108.979 108.800 -0.109 0.000 2.454 60 G HA2 0.433 4.393 3.960 -0.000 0.000 0.329 60 G HA3 0.433 4.393 3.960 -0.000 0.000 0.329 60 G C -0.465 174.400 174.900 -0.058 0.000 1.177 60 G CA -0.190 44.866 45.100 -0.074 0.000 0.951 60 G HN 0.067 nan 8.290 nan 0.000 0.485 61 E N -0.479 119.696 120.200 -0.042 0.000 3.120 61 E HA 0.098 4.448 4.350 -0.000 0.000 0.292 61 E C -0.089 176.496 176.600 -0.025 0.000 0.914 61 E CA 1.116 57.498 56.400 -0.031 0.000 0.988 61 E CB 0.186 29.867 29.700 -0.031 0.000 0.994 61 E HN 0.481 nan 8.360 nan 0.000 0.493 62 S N 1.045 116.737 115.700 -0.013 0.000 2.683 62 S HA 0.352 4.822 4.470 -0.000 0.000 0.278 62 S C 0.059 174.667 174.600 0.014 0.000 1.059 62 S CA -0.143 58.058 58.200 0.002 0.000 0.847 62 S CB 0.696 63.895 63.200 -0.002 0.000 1.078 62 S HN 0.618 nan 8.310 nan 0.000 0.456 63 G N 1.114 109.934 108.800 0.033 0.000 3.042 63 G HA2 0.322 4.282 3.960 -0.000 0.000 0.212 63 G HA3 0.322 4.282 3.960 -0.000 0.000 0.212 63 G C -0.028 174.919 174.900 0.078 0.000 1.166 63 G CA 0.082 45.214 45.100 0.053 0.000 0.767 63 G HN 0.535 nan 8.290 nan 0.000 0.546 64 L N 1.706 122.963 121.223 0.056 0.000 2.317 64 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 64 L C 0.809 177.694 176.870 0.024 0.000 1.024 64 L CA -0.898 53.974 54.840 0.053 0.000 0.810 64 L CB 1.860 43.932 42.059 0.023 0.000 1.240 64 L HN 0.111 nan 8.230 nan 0.000 0.427 65 S N 1.736 117.452 115.700 0.026 0.000 2.617 65 S HA 0.183 4.653 4.470 -0.000 0.000 0.259 65 S C 0.826 175.427 174.600 0.000 0.000 1.301 65 S CA -0.459 57.748 58.200 0.012 0.000 0.984 65 S CB 1.017 64.227 63.200 0.016 0.000 0.954 65 S HN 0.654 nan 8.310 nan 0.000 0.572 66 K N -0.468 119.931 120.400 -0.002 0.000 2.155 66 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 66 K C 1.912 178.512 176.600 0.001 0.000 1.052 66 K CA 0.760 57.043 56.287 -0.005 0.000 0.948 66 K CB -0.522 31.979 32.500 0.002 0.000 0.728 66 K HN 0.500 nan 8.250 nan 0.000 0.448 67 L N 2.118 123.345 121.223 0.007 0.000 2.046 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 67 L C 1.531 178.397 176.870 -0.007 0.000 1.077 67 L CA 1.929 56.772 54.840 0.006 0.000 0.747 67 L CB -0.497 41.570 42.059 0.013 0.000 0.896 67 L HN 0.100 nan 8.230 nan 0.000 0.432 68 D N -0.269 120.131 120.400 -0.001 0.000 2.092 68 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 68 D C 2.298 178.575 176.300 -0.039 0.000 0.994 68 D CA 1.567 55.563 54.000 -0.006 0.000 0.828 68 D CB -0.134 40.678 40.800 0.021 0.000 0.963 68 D HN 0.371 nan 8.370 nan 0.000 0.450 69 R N 0.469 120.946 120.500 -0.037 0.000 2.105 69 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 69 R C 1.175 177.413 176.300 -0.103 0.000 1.135 69 R CA 0.639 56.708 56.100 -0.052 0.000 0.967 69 R CB 0.037 30.314 30.300 -0.037 0.000 0.861 69 R HN 0.255 nan 8.270 nan 0.000 0.442 73 A N 0.861 123.388 122.820 -0.489 0.000 1.908 73 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 73 A C 2.136 179.348 177.584 -0.621 0.000 1.181 73 A CA 2.501 53.885 52.037 -1.089 0.000 0.627 73 A CB -0.664 17.194 19.000 -1.904 0.000 0.818 73 A HN 0.238 nan 8.150 nan 0.000 0.445 74 V N -0.616 119.088 119.914 -0.350 0.000 2.488 74 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 74 V C 2.980 179.013 176.094 -0.102 0.000 1.046 74 V CA 1.560 63.764 62.300 -0.159 0.000 1.053 74 V CB -0.987 30.789 31.823 -0.078 0.000 0.679 74 V HN 0.607 nan 8.190 nan 0.000 0.458 75 A N -0.027 122.718 122.820 -0.124 0.000 1.898 75 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 75 A C 2.385 179.923 177.584 -0.077 0.000 1.181 75 A CA 1.936 53.921 52.037 -0.087 0.000 0.620 75 A CB -0.611 18.258 19.000 -0.218 0.000 0.819 75 A HN 0.316 nan 8.150 nan 0.000 0.442 76 V N 0.064 119.917 119.914 -0.102 0.000 2.295 76 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 76 V C 2.749 178.826 176.094 -0.028 0.000 1.049 76 V CA 2.390 64.660 62.300 -0.050 0.000 1.024 76 V CB -0.811 31.012 31.823 -0.001 0.000 0.648 76 V HN 0.564 nan 8.190 nan 0.000 0.447 77 S N -0.583 115.099 115.700 -0.031 0.000 2.423 77 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 77 S C 2.177 176.768 174.600 -0.016 0.000 1.014 77 S CA 1.521 59.731 58.200 0.017 0.000 0.965 77 S CB -0.292 62.939 63.200 0.050 0.000 0.785 77 S HN 0.586 nan 8.310 nan 0.000 0.495 78 S N 1.435 117.108 115.700 -0.046 0.000 2.355 78 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 78 S C 1.780 176.222 174.600 -0.264 0.000 1.031 78 S CA 0.819 58.962 58.200 -0.094 0.000 0.993 78 S CB -0.387 62.804 63.200 -0.014 0.000 0.859 78 S HN 0.461 nan 8.310 nan 0.000 0.453 79 I N 2.045 122.519 120.570 -0.160 0.000 2.208 79 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 79 I C 1.802 177.777 176.117 -0.236 0.000 1.097 79 I CA 1.147 62.342 61.300 -0.175 0.000 1.363 79 I CB -0.330 37.632 38.000 -0.062 0.000 1.051 79 I HN 0.296 nan 8.210 nan 0.000 0.413 80 N N -0.575 118.046 118.700 -0.132 0.000 2.412 80 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 80 N C -0.133 175.414 175.510 0.061 0.000 1.101 80 N CA 0.411 53.447 53.050 -0.023 0.000 0.881 80 N CB -0.122 38.382 38.487 0.029 0.000 0.969 80 N HN 0.308 nan 8.380 nan 0.000 0.459 81 H N -1.102 118.013 119.070 0.074 0.000 2.677 81 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 81 H C -0.139 175.259 175.328 0.118 0.000 1.171 81 H CA 0.379 56.479 56.048 0.087 0.000 1.139 81 H CB -1.943 27.859 29.762 0.066 0.000 1.515 81 H HN 0.213 nan 8.280 nan 0.000 0.423 82 C N 2.202 121.624 119.300 0.203 0.000 2.256 82 C HA 0.165 4.625 4.460 -0.000 0.000 0.333 82 C C 2.057 177.207 174.990 0.267 0.000 1.183 82 C CA -0.602 58.547 59.018 0.219 0.000 1.692 82 C CB -1.257 26.594 27.740 0.184 0.000 2.274 82 C HN 0.608 nan 8.230 nan 0.000 0.509 83 Y N 5.037 125.432 120.300 0.159 0.000 2.165 83 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 83 Y C 1.768 177.758 175.900 0.150 0.000 1.155 83 Y CA 2.537 60.724 58.100 0.145 0.000 1.164 83 Y CB -0.913 37.626 38.460 0.131 0.000 0.978 83 Y HN 0.835 nan 8.280 nan 0.000 0.513 84 Y N -0.381 119.850 120.300 -0.115 0.000 2.145 84 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 84 Y C 2.557 178.365 175.900 -0.153 0.000 1.145 84 Y CA 1.993 59.959 58.100 -0.224 0.000 1.148 84 Y CB -0.831 37.589 38.460 -0.067 0.000 0.981 84 Y HN 0.234 nan 8.280 nan 0.000 0.507 85 C N -0.492 118.975 119.300 0.277 0.000 2.485 85 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 85 C C 2.745 177.818 174.990 0.138 0.000 1.356 85 C CA 0.379 59.594 59.018 0.329 0.000 1.747 85 C CB -1.243 26.753 27.740 0.426 0.000 2.001 85 C HN 0.550 nan 8.230 nan 0.000 0.501 86 L N 0.546 121.820 121.223 0.085 0.000 2.083 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 86 L C 2.647 179.497 176.870 -0.033 0.000 1.083 86 L CA 1.544 56.414 54.840 0.050 0.000 0.752 86 L CB -0.883 41.241 42.059 0.107 0.000 0.899 86 L HN 0.376 nan 8.230 nan 0.000 0.433 87 T N -0.387 114.080 114.554 -0.145 0.000 2.732 87 T HA -0.083 4.267 4.350 -0.000 0.000 0.261 87 T C 1.992 176.395 174.700 -0.495 0.000 1.040 87 T CA 1.265 63.205 62.100 -0.267 0.000 1.145 87 T CB -0.149 68.439 68.868 -0.466 0.000 0.866 87 T HN 0.417 nan 8.240 nan 0.000 0.427 88 A N 1.338 123.710 122.820 -0.747 0.000 1.872 88 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 88 A C 2.095 179.227 177.584 -0.754 0.000 1.187 88 A CA 1.211 52.530 52.037 -1.196 0.000 0.614 88 A CB -0.727 17.606 19.000 -1.112 0.000 0.826 88 A HN 0.540 nan 8.150 nan 0.000 0.442 89 H N -0.812 118.118 119.070 -0.233 0.000 2.512 89 H HA 0.022 4.578 4.556 -0.000 0.000 0.279 89 H C 2.346 177.603 175.328 -0.118 0.000 0.999 89 H CA 0.833 56.801 56.048 -0.134 0.000 1.283 89 H CB -0.397 29.291 29.762 -0.124 0.000 1.421 89 H HN 0.513 nan 8.280 nan 0.000 0.554 90 G N 0.746 109.522 108.800 -0.040 0.000 2.408 90 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 90 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 90 G C 1.967 176.849 174.900 -0.029 0.000 1.150 90 G CA 0.885 45.974 45.100 -0.020 0.000 0.776 90 G HN 0.451 nan 8.290 nan 0.000 0.542 91 A N 1.138 123.904 122.820 -0.090 0.000 1.933 91 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 91 A C 2.773 180.352 177.584 -0.008 0.000 1.175 91 A CA 2.211 54.224 52.037 -0.040 0.000 0.628 91 A CB -0.654 18.319 19.000 -0.046 0.000 0.814 91 A HN 0.729 nan 8.150 nan 0.000 0.444 92 A N -0.754 122.051 122.820 -0.024 0.000 1.898 92 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 92 A C 2.200 179.807 177.584 0.037 0.000 1.181 92 A CA 1.638 53.694 52.037 0.031 0.000 0.620 92 A CB -0.780 18.268 19.000 0.081 0.000 0.819 92 A HN 0.361 nan 8.150 nan 0.000 0.442 93 V N 0.079 120.010 119.914 0.028 0.000 2.427 93 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 93 V C 2.635 178.745 176.094 0.025 0.000 1.051 93 V CA 2.003 64.317 62.300 0.023 0.000 1.048 93 V CB -0.769 31.063 31.823 0.015 0.000 0.666 93 V HN 0.507 nan 8.190 nan 0.000 0.456 94 R N -0.345 120.170 120.500 0.025 0.000 2.073 94 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 94 R C 2.398 178.715 176.300 0.030 0.000 1.134 94 R CA 1.808 57.925 56.100 0.028 0.000 0.952 94 R CB -0.360 29.959 30.300 0.031 0.000 0.850 94 R HN 0.420 nan 8.270 nan 0.000 0.433 95 Q N 1.045 120.864 119.800 0.033 0.000 2.046 95 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 95 Q C 2.013 178.032 176.000 0.032 0.000 0.975 95 Q CA 1.532 57.356 55.803 0.035 0.000 0.836 95 Q CB -0.176 28.588 28.738 0.044 0.000 0.896 95 Q HN 0.297 nan 8.270 nan 0.000 0.428 96 L N -0.112 121.131 121.223 0.033 0.000 2.072 96 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 96 L C 2.436 179.320 176.870 0.024 0.000 1.079 96 L CA 1.405 56.262 54.840 0.029 0.000 0.752 96 L CB -0.579 41.498 42.059 0.030 0.000 0.906 96 L HN 0.321 nan 8.230 nan 0.000 0.436 97 S N -0.756 114.958 115.700 0.024 0.000 2.461 97 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 97 S C 1.708 176.320 174.600 0.021 0.000 1.005 97 S CA 0.546 58.759 58.200 0.022 0.000 0.942 97 S CB 0.080 63.294 63.200 0.023 0.000 0.776 97 S HN 0.546 nan 8.310 nan 0.000 0.514 98 G N 1.188 110.002 108.800 0.022 0.000 2.184 98 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 98 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 98 G C -0.194 174.719 174.900 0.021 0.000 0.975 98 G CA 0.347 45.459 45.100 0.021 0.000 0.642 98 G HN 0.714 nan 8.290 nan 0.000 0.536 99 D N -0.052 120.362 120.400 0.023 0.000 2.408 99 D HA 0.508 5.148 4.640 -0.000 0.000 0.261 99 D C -1.043 175.272 176.300 0.026 0.000 1.190 99 D CA -2.039 51.975 54.000 0.023 0.000 0.910 99 D CB 1.382 42.196 40.800 0.023 0.000 1.097 99 D HN 0.080 nan 8.370 nan 0.000 0.522 100 P HA -0.023 nan 4.420 nan 0.000 0.222 100 P C 1.035 178.353 177.300 0.031 0.000 1.147 100 P CA 0.725 63.842 63.100 0.029 0.000 0.790 100 P CB 0.326 32.044 31.700 0.029 0.000 0.780 101 A N -0.640 122.196 122.820 0.028 0.000 2.016 101 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 101 A C 2.024 179.627 177.584 0.033 0.000 1.162 101 A CA 0.876 52.930 52.037 0.029 0.000 0.662 101 A CB -1.421 17.593 19.000 0.025 0.000 0.812 101 A HN 0.156 nan 8.150 nan 0.000 0.450 102 L N 0.260 121.503 121.223 0.033 0.000 2.093 102 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 102 L C 2.318 179.212 176.870 0.040 0.000 1.085 102 L CA 2.194 57.056 54.840 0.038 0.000 0.755 102 L CB -1.109 40.971 42.059 0.035 0.000 0.904 102 L HN 0.281 nan 8.230 nan 0.000 0.435 103 G N -0.671 108.150 108.800 0.036 0.000 2.446 103 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 103 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 103 G C 0.908 175.833 174.900 0.042 0.000 1.168 103 G CA 0.403 45.524 45.100 0.035 0.000 0.771 103 G HN 0.413 nan 8.290 nan 0.000 0.551 110 F N 3.113 123.064 119.950 0.002 0.000 2.269 110 F HA 0.116 4.643 4.527 -0.000 0.000 0.301 110 F C 1.631 177.437 175.800 0.009 0.000 1.082 110 F CA 0.852 58.854 58.000 0.004 0.000 1.360 110 F CB -0.074 38.926 39.000 -0.000 0.000 1.041 110 F HN 0.332 nan 8.300 nan 0.000 0.512 111 R N 0.720 120.678 120.500 -0.903 0.000 2.293 111 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 111 R C 2.228 178.396 176.300 -0.219 0.000 1.091 111 R CA 0.790 56.521 56.100 -0.615 0.000 1.004 111 R CB -0.511 29.405 30.300 -0.640 0.000 0.865 111 R HN 0.512 nan 8.270 nan 0.000 0.469 112 A N 0.730 123.467 122.820 -0.138 0.000 2.132 112 A HA 0.284 4.604 4.320 -0.000 0.000 0.213 112 A C 1.003 178.581 177.584 -0.009 0.000 1.154 112 A CA 0.363 52.366 52.037 -0.056 0.000 0.753 112 A CB 0.190 19.168 19.000 -0.037 0.000 0.826 112 A HN 0.279 nan 8.150 nan 0.000 0.469 113 A N 0.309 123.143 122.820 0.023 0.000 2.322 113 A HA 0.484 4.804 4.320 -0.000 0.000 0.269 113 A C -0.886 176.729 177.584 0.053 0.000 1.094 113 A CA -0.388 51.681 52.037 0.052 0.000 0.807 113 A CB 0.084 19.136 19.000 0.088 0.000 1.047 113 A HN 0.261 nan 8.150 nan 0.000 0.487 114 D N 1.802 122.228 120.400 0.045 0.000 2.767 114 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 114 D C -0.111 176.219 176.300 0.049 0.000 1.187 114 D CA 0.176 54.200 54.000 0.039 0.000 0.999 114 D CB -0.047 40.769 40.800 0.026 0.000 1.042 114 D HN 0.419 nan 8.370 nan 0.000 0.510 115 L N 0.456 121.722 121.223 0.072 0.000 2.475 115 L HA 0.293 4.633 4.340 -0.000 0.000 0.253 115 L C 1.190 178.097 176.870 0.062 0.000 1.198 115 L CA -0.783 54.104 54.840 0.077 0.000 0.814 115 L CB 0.578 42.707 42.059 0.117 0.000 1.134 115 L HN 0.217 nan 8.230 nan 0.000 0.478 116 S N 0.104 115.836 115.700 0.053 0.000 2.593 116 S HA 0.184 4.654 4.470 -0.000 0.000 0.269 116 S C -1.849 172.781 174.600 0.049 0.000 1.334 116 S CA -1.041 57.182 58.200 0.038 0.000 1.015 116 S CB 0.901 64.115 63.200 0.022 0.000 0.912 116 S HN 0.401 nan 8.310 nan 0.000 0.541 117 P HA -0.149 nan 4.420 nan 0.000 0.216 117 P C 1.602 178.933 177.300 0.050 0.000 1.150 117 P CA 1.240 64.363 63.100 0.038 0.000 0.843 117 P CB -0.008 31.698 31.700 0.010 0.000 0.787 118 R N -0.059 120.448 120.500 0.013 0.000 2.066 118 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 118 R C 2.310 178.726 176.300 0.194 0.000 1.131 118 R CA 1.505 57.609 56.100 0.008 0.000 0.955 118 R CB -0.400 29.800 30.300 -0.167 0.000 0.851 118 R HN 0.202 nan 8.270 nan 0.000 0.432 119 Q N -0.740 119.139 119.800 0.132 0.000 2.084 119 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 119 Q C 1.988 178.048 176.000 0.100 0.000 0.978 119 Q CA 2.117 57.994 55.803 0.122 0.000 0.844 119 Q CB 0.004 28.790 28.738 0.079 0.000 0.898 119 Q HN 0.350 nan 8.270 nan 0.000 0.426 120 T N 1.324 115.953 114.554 0.124 0.000 2.674 120 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 120 T C 1.020 175.805 174.700 0.142 0.000 1.039 120 T CA 0.834 63.030 62.100 0.160 0.000 1.150 120 T CB -0.403 68.568 68.868 0.171 0.000 0.864 120 T HN 0.423 nan 8.240 nan 0.000 0.427 124 E N 0.844 121.007 120.200 -0.061 0.000 2.097 124 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 124 E C 1.780 178.424 176.600 0.075 0.000 1.000 124 E CA 2.042 58.495 56.400 0.089 0.000 0.804 124 E CB -0.183 29.611 29.700 0.157 0.000 0.740 124 E HN 0.424 nan 8.360 nan 0.000 0.454 125 F N 1.312 121.230 119.950 -0.053 0.000 2.186 125 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 125 F C 2.286 178.038 175.800 -0.080 0.000 1.090 125 F CA 1.253 59.216 58.000 -0.062 0.000 1.307 125 F CB -0.180 38.767 39.000 -0.088 0.000 1.019 125 F HN -0.022 nan 8.300 nan 0.000 0.489 126 A N -0.389 122.428 122.820 -0.005 0.000 1.933 126 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 126 A C 2.310 179.806 177.584 -0.147 0.000 1.175 126 A CA 1.882 53.863 52.037 -0.093 0.000 0.628 126 A CB -1.306 17.637 19.000 -0.095 0.000 0.814 126 A HN 0.265 nan 8.150 nan 0.000 0.444 127 V N -0.012 119.831 119.914 -0.120 0.000 2.270 127 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 127 V C 2.524 178.558 176.094 -0.100 0.000 1.043 127 V CA 2.365 64.626 62.300 -0.065 0.000 1.014 127 V CB -0.608 31.237 31.823 0.036 0.000 0.645 127 V HN 0.661 nan 8.190 nan 0.000 0.447 128 K N -0.481 119.834 120.400 -0.143 0.000 2.044 128 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 128 K C 2.123 178.573 176.600 -0.250 0.000 1.049 128 K CA 1.939 58.115 56.287 -0.183 0.000 0.927 128 K CB -0.319 32.052 32.500 -0.214 0.000 0.713 128 K HN 0.286 nan 8.250 nan 0.000 0.443 129 L N 0.883 121.869 121.223 -0.394 0.000 2.131 129 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 129 L C 1.922 178.683 176.870 -0.182 0.000 1.092 129 L CA 1.818 56.445 54.840 -0.354 0.000 0.759 129 L CB -0.507 41.274 42.059 -0.463 0.000 0.903 129 L HN 0.198 nan 8.230 nan 0.000 0.435 130 T N -1.095 113.374 114.554 -0.141 0.000 2.851 130 T HA -0.086 4.264 4.350 -0.000 0.000 0.262 130 T C 1.655 176.318 174.700 -0.061 0.000 1.043 130 T CA 1.524 63.577 62.100 -0.079 0.000 1.140 130 T CB -0.006 68.828 68.868 -0.057 0.000 0.872 130 T HN 0.423 nan 8.240 nan 0.000 0.446 131 E N 1.042 121.203 120.200 -0.064 0.000 2.140 131 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 131 E C 0.689 177.263 176.600 -0.043 0.000 0.973 131 E CA 0.558 56.934 56.400 -0.041 0.000 0.829 131 E CB 0.307 29.990 29.700 -0.028 0.000 0.781 131 E HN 0.642 nan 8.360 nan 0.000 0.466 132 E N 0.049 120.210 120.200 -0.064 0.000 3.284 132 E HA 0.125 4.475 4.350 -0.000 0.000 0.277 132 E C -2.480 174.073 176.600 -0.079 0.000 1.218 132 E CA -1.237 55.128 56.400 -0.057 0.000 0.925 132 E CB 1.004 30.679 29.700 -0.042 0.000 1.409 132 E HN -0.047 nan 8.360 nan 0.000 0.388 133 P HA -0.145 nan 4.420 nan 0.000 0.221 133 P C 1.389 178.653 177.300 -0.060 0.000 1.150 133 P CA 1.213 64.258 63.100 -0.092 0.000 0.800 133 P CB 0.290 31.943 31.700 -0.078 0.000 0.787 134 A N 0.936 123.731 122.820 -0.042 0.000 1.986 134 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 134 A C 2.069 179.639 177.584 -0.023 0.000 1.171 134 A CA 1.583 53.605 52.037 -0.026 0.000 0.640 134 A CB -0.914 18.074 19.000 -0.019 0.000 0.811 134 A HN 0.225 nan 8.150 nan 0.000 0.451 135 K N -0.669 119.712 120.400 -0.032 0.000 2.358 135 K HA 0.231 4.551 4.320 -0.000 0.000 0.197 135 K C -0.353 176.234 176.600 -0.021 0.000 1.025 135 K CA -0.402 55.872 56.287 -0.022 0.000 1.104 135 K CB 0.318 32.805 32.500 -0.021 0.000 0.855 135 K HN 0.296 nan 8.250 nan 0.000 0.531 136 I N 3.167 123.714 120.570 -0.037 0.000 2.752 136 I HA -0.065 4.105 4.170 -0.000 0.000 0.289 136 I C 0.625 176.760 176.117 0.030 0.000 1.197 136 I CA 0.595 61.885 61.300 -0.017 0.000 1.432 136 I CB -0.218 37.761 38.000 -0.035 0.000 1.359 136 I HN -0.150 nan 8.210 nan 0.000 0.571 137 V N 3.536 123.485 119.914 0.058 0.000 3.156 137 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 137 V C 0.947 177.089 176.094 0.081 0.000 1.208 137 V CA -0.801 61.535 62.300 0.059 0.000 1.063 137 V CB 1.525 33.373 31.823 0.042 0.000 1.098 137 V HN 0.622 nan 8.190 nan 0.000 0.452 138 E N 1.695 121.932 120.200 0.062 0.000 2.130 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 138 E C 1.785 178.423 176.600 0.064 0.000 0.998 138 E CA 2.522 58.958 56.400 0.060 0.000 0.806 138 E CB -0.574 29.152 29.700 0.043 0.000 0.738 138 E HN 1.008 nan 8.360 nan 0.000 0.459 139 A N 0.436 123.294 122.820 0.063 0.000 2.121 139 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 139 A C 1.688 179.325 177.584 0.089 0.000 1.154 139 A CA 1.460 53.535 52.037 0.063 0.000 0.679 139 A CB -0.411 18.620 19.000 0.053 0.000 0.795 139 A HN 0.257 nan 8.150 nan 0.000 0.458 140 D N -0.079 120.397 120.400 0.127 0.000 2.144 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 140 D C 2.130 178.530 176.300 0.167 0.000 0.978 140 D CA 1.067 55.197 54.000 0.216 0.000 0.833 140 D CB -0.232 40.758 40.800 0.317 0.000 0.961 140 D HN 0.482 nan 8.370 nan 0.000 0.470 141 R N 0.567 121.118 120.500 0.085 0.000 2.119 141 R HA 0.142 4.482 4.340 -0.000 0.000 0.222 141 R C 2.241 178.539 176.300 -0.004 0.000 1.088 141 R CA 0.825 56.901 56.100 -0.039 0.000 0.984 141 R CB -0.095 30.191 30.300 -0.023 0.000 0.884 141 R HN 0.039 nan 8.270 nan 0.000 0.447 142 A N 1.308 124.147 122.820 0.032 0.000 2.015 142 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 142 A C 2.287 179.897 177.584 0.044 0.000 1.163 142 A CA 1.518 53.576 52.037 0.034 0.000 0.646 142 A CB -0.403 18.619 19.000 0.036 0.000 0.806 142 A HN 0.366 nan 8.150 nan 0.000 0.448 143 A N -0.273 122.582 122.820 0.058 0.000 1.930 143 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 143 A C 2.108 179.747 177.584 0.092 0.000 1.175 143 A CA 1.269 53.351 52.037 0.075 0.000 0.627 143 A CB -0.445 18.614 19.000 0.098 0.000 0.815 143 A HN 0.465 nan 8.150 nan 0.000 0.443 144 L N -1.177 120.088 121.223 0.069 0.000 2.072 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 144 L C 2.853 179.847 176.870 0.207 0.000 1.079 144 L CA 1.103 56.036 54.840 0.155 0.000 0.752 144 L CB -0.498 41.508 42.059 -0.090 0.000 0.906 144 L HN 0.347 nan 8.230 nan 0.000 0.436 145 R N 0.461 121.016 120.500 0.092 0.000 2.083 145 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 145 R C 2.322 178.642 176.300 0.034 0.000 1.137 145 R CA 1.507 57.645 56.100 0.064 0.000 0.951 145 R CB -0.281 30.040 30.300 0.035 0.000 0.851 145 R HN 0.332 nan 8.270 nan 0.000 0.434 146 K N 0.281 120.701 120.400 0.033 0.000 2.103 146 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 146 K C 1.985 178.575 176.600 -0.016 0.000 1.048 146 K CA 1.455 57.748 56.287 0.011 0.000 0.930 146 K CB -0.143 32.371 32.500 0.024 0.000 0.716 146 K HN 0.161 nan 8.250 nan 0.000 0.444 147 A N 0.209 123.030 122.820 0.001 0.000 2.216 147 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 147 A C 1.383 178.779 177.584 -0.313 0.000 1.160 147 A CA 1.184 53.172 52.037 -0.082 0.000 0.725 147 A CB -0.389 18.644 19.000 0.056 0.000 0.784 147 A HN 0.468 nan 8.150 nan 0.000 0.472 148 G N -2.699 105.957 108.800 -0.240 0.000 2.138 148 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.193 148 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.193 148 G C -0.170 174.549 174.900 -0.302 0.000 0.998 148 G CA -0.188 44.752 45.100 -0.268 0.000 0.668 148 G HN 0.238 nan 8.290 nan 0.000 0.516 149 F N 2.317 122.246 119.950 -0.035 0.000 2.375 149 F HA 0.636 5.163 4.527 -0.000 0.000 0.333 149 F C 1.302 177.079 175.800 -0.038 0.000 1.104 149 F CA -0.150 57.824 58.000 -0.043 0.000 1.149 149 F CB 1.522 40.481 39.000 -0.068 0.000 1.190 149 F HN 0.266 nan 8.300 nan 0.000 0.533 150 S N 0.511 116.323 115.700 0.188 0.000 2.669 150 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 150 S C 0.514 175.162 174.600 0.080 0.000 1.225 150 S CA -0.721 57.534 58.200 0.092 0.000 0.991 150 S CB 1.042 64.278 63.200 0.061 0.000 0.987 150 S HN 0.560 nan 8.310 nan 0.000 0.552 151 D N 0.265 120.692 120.400 0.046 0.000 2.219 151 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 151 D C 1.920 178.258 176.300 0.062 0.000 0.970 151 D CA 0.796 54.821 54.000 0.041 0.000 0.851 151 D CB -0.243 40.574 40.800 0.028 0.000 0.943 151 D HN 0.562 nan 8.370 nan 0.000 0.488 152 R N 1.055 121.580 120.500 0.042 0.000 2.115 152 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 152 R C 1.014 177.373 176.300 0.099 0.000 1.111 152 R CA 1.320 57.445 56.100 0.041 0.000 0.976 152 R CB -0.404 29.887 30.300 -0.014 0.000 0.870 152 R HN -0.013 nan 8.270 nan 0.000 0.445 153 D N -0.002 120.444 120.400 0.077 0.000 2.144 153 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 153 D C 1.866 178.117 176.300 -0.081 0.000 0.978 153 D CA 1.428 55.457 54.000 0.048 0.000 0.833 153 D CB -0.122 40.786 40.800 0.180 0.000 0.961 153 D HN 0.282 nan 8.370 nan 0.000 0.470 154 I N 0.345 120.865 120.570 -0.084 0.000 2.163 154 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 154 I C 2.454 178.520 176.117 -0.084 0.000 1.085 154 I CA 0.932 62.108 61.300 -0.206 0.000 1.347 154 I CB -0.269 37.629 38.000 -0.171 0.000 1.044 154 I HN 0.219 nan 8.210 nan 0.000 0.408 155 W N 2.649 123.877 121.300 -0.119 0.000 2.335 155 W HA -0.237 4.423 4.660 -0.000 0.000 0.311 155 W C 1.996 178.474 176.519 -0.069 0.000 1.213 155 W CA 1.850 59.153 57.345 -0.070 0.000 1.274 155 W CB -0.453 28.977 29.460 -0.049 0.000 1.148 155 W HN 0.223 nan 8.180 nan 0.000 0.498 156 D N 0.661 121.187 120.400 0.211 0.000 2.097 156 D HA -0.186 4.453 4.640 -0.000 0.000 0.195 156 D C 2.217 178.480 176.300 -0.061 0.000 0.989 156 D CA 2.032 56.089 54.000 0.094 0.000 0.827 156 D CB -0.690 40.161 40.800 0.085 0.000 0.966 156 D HN 0.242 nan 8.370 nan 0.000 0.456 157 I N 1.065 121.560 120.570 -0.125 0.000 2.208 157 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 157 I C 2.429 178.512 176.117 -0.057 0.000 1.097 157 I CA 1.133 62.345 61.300 -0.147 0.000 1.363 157 I CB -0.162 37.652 38.000 -0.311 0.000 1.051 157 I HN -0.071 nan 8.210 nan 0.000 0.413 158 A N -0.119 122.655 122.820 -0.077 0.000 1.930 158 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 158 A C 2.470 179.977 177.584 -0.129 0.000 1.175 158 A CA 1.999 54.030 52.037 -0.011 0.000 0.627 158 A CB -0.560 18.406 19.000 -0.057 0.000 0.815 158 A HN 0.393 nan 8.150 nan 0.000 0.443 159 S N -0.198 115.348 115.700 -0.257 0.000 2.357 159 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 159 S C 2.072 176.634 174.600 -0.062 0.000 1.031 159 S CA 1.653 59.702 58.200 -0.252 0.000 0.982 159 S CB -0.675 62.317 63.200 -0.347 0.000 0.853 159 S HN 0.691 nan 8.310 nan 0.000 0.458 160 T N 3.125 117.661 114.554 -0.029 0.000 2.580 160 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 160 T C 2.197 177.048 174.700 0.253 0.000 1.063 160 T CA 1.454 63.616 62.100 0.104 0.000 1.170 160 T CB -0.887 68.028 68.868 0.079 0.000 0.863 160 T HN 0.457 nan 8.240 nan 0.000 0.418 161 A N 1.981 124.882 122.820 0.135 0.000 1.869 161 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 161 A C 2.733 180.389 177.584 0.120 0.000 1.203 161 A CA 2.697 54.805 52.037 0.118 0.000 0.638 161 A CB -1.490 17.534 19.000 0.040 0.000 0.831 161 A HN 0.597 nan 8.150 nan 0.000 0.450 162 A N -1.571 121.280 122.820 0.051 0.000 1.917 162 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 162 A C 2.106 179.715 177.584 0.041 0.000 1.182 162 A CA 1.902 53.946 52.037 0.013 0.000 0.633 162 A CB -0.802 18.170 19.000 -0.046 0.000 0.819 162 A HN 0.815 nan 8.150 nan 0.000 0.448 163 F N -0.643 119.251 119.950 -0.093 0.000 2.126 163 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 163 F C 1.782 177.438 175.800 -0.240 0.000 1.096 163 F CA 1.756 59.639 58.000 -0.196 0.000 1.255 163 F CB -0.299 38.511 39.000 -0.316 0.000 0.997 163 F HN 0.203 nan 8.300 nan 0.000 0.479 164 F N 0.391 120.389 119.950 0.081 0.000 2.502 164 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 164 F C 1.574 177.334 175.800 -0.068 0.000 1.111 164 F CA 0.351 58.345 58.000 -0.010 0.000 1.445 164 F CB -0.882 38.150 39.000 0.054 0.000 1.081 164 F HN -0.122 nan 8.300 nan 0.000 0.558 168 N N 1.573 120.298 118.700 0.041 0.000 2.132 168 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 168 N C 1.757 177.292 175.510 0.041 0.000 1.015 168 N CA 1.338 54.437 53.050 0.081 0.000 0.864 168 N CB -0.085 38.460 38.487 0.096 0.000 1.006 168 N HN 0.294 nan 8.380 nan 0.000 0.430 169 R N 0.312 120.815 120.500 0.005 0.000 2.093 169 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 169 R C 2.214 178.508 176.300 -0.010 0.000 1.101 169 R CA 0.499 56.599 56.100 0.001 0.000 0.979 169 R CB -0.147 30.146 30.300 -0.012 0.000 0.877 169 R HN 0.050 nan 8.270 nan 0.000 0.441 170 V N 1.101 120.998 119.914 -0.029 0.000 2.255 170 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 170 V C 2.427 178.492 176.094 -0.047 0.000 1.051 170 V CA 2.141 64.418 62.300 -0.039 0.000 1.018 170 V CB -0.756 31.047 31.823 -0.033 0.000 0.641 170 V HN 0.418 nan 8.190 nan 0.000 0.445 171 A N -0.256 122.534 122.820 -0.050 0.000 1.940 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 171 A C 2.365 179.968 177.584 0.032 0.000 1.176 171 A CA 2.357 54.370 52.037 -0.039 0.000 0.631 171 A CB -0.729 18.256 19.000 -0.025 0.000 0.814 171 A HN 0.603 nan 8.150 nan 0.000 0.446 172 A N -0.437 122.410 122.820 0.045 0.000 1.898 172 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 172 A C 2.505 180.109 177.584 0.034 0.000 1.183 172 A CA 1.704 53.779 52.037 0.063 0.000 0.622 172 A CB -0.998 18.042 19.000 0.068 0.000 0.824 172 A HN 1.019 nan 8.150 nan 0.000 0.444 173 A N 0.644 123.470 122.820 0.011 0.000 1.908 173 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 173 A C 2.058 179.634 177.584 -0.014 0.000 1.181 173 A CA 1.666 53.701 52.037 -0.004 0.000 0.627 173 A CB -0.696 18.295 19.000 -0.015 0.000 0.818 173 A HN 1.027 nan 8.150 nan 0.000 0.445 174 I N -4.910 115.645 120.570 -0.025 0.000 3.860 174 I HA 0.192 4.362 4.170 -0.000 0.000 0.319 174 I C 0.253 176.363 176.117 -0.012 0.000 1.279 174 I CA 0.348 61.625 61.300 -0.039 0.000 1.220 174 I CB -0.221 37.732 38.000 -0.078 0.000 1.027 174 I HN 0.264 nan 8.210 nan 0.000 0.428 178 P HA 0.149 nan 4.420 nan 0.000 0.274 178 P C -0.526 176.630 177.300 -0.239 0.000 1.237 178 P CA -0.512 62.207 63.100 -0.635 0.000 0.793 178 P CB 0.675 31.796 31.700 -0.966 0.000 0.977 179 N N 0.778 119.378 118.700 -0.167 0.000 2.492 179 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 179 N C 0.950 176.266 175.510 -0.323 0.000 1.215 179 N CA 0.245 53.113 53.050 -0.303 0.000 0.923 179 N CB -0.224 37.893 38.487 -0.617 0.000 1.092 179 N HN 0.469 nan 8.380 nan 0.000 0.448 180 D N 1.166 121.445 120.400 -0.201 0.000 2.219 180 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 180 D C 0.742 176.971 176.300 -0.120 0.000 0.970 180 D CA 1.170 55.120 54.000 -0.083 0.000 0.851 180 D CB 0.247 41.054 40.800 0.012 0.000 0.943 180 D HN 0.549 nan 8.370 nan 0.000 0.488 181 E N -1.002 119.062 120.200 -0.228 0.000 2.204 181 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 181 E C 1.487 177.982 176.600 -0.175 0.000 0.990 181 E CA 0.697 56.973 56.400 -0.207 0.000 0.821 181 E CB -0.270 29.259 29.700 -0.285 0.000 0.750 181 E HN 0.464 nan 8.360 nan 0.000 0.477 182 Y N 0.290 120.447 120.300 -0.239 0.000 2.274 182 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 182 Y C 2.201 177.993 175.900 -0.181 0.000 1.145 182 Y CA 1.203 59.146 58.100 -0.262 0.000 1.203 182 Y CB -0.436 37.777 38.460 -0.411 0.000 0.984 182 Y HN 0.264 nan 8.280 nan 0.000 0.533 183 H N -0.849 118.282 119.070 0.102 0.000 2.387 183 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 183 H C 1.327 176.684 175.328 0.049 0.000 1.090 183 H CA 0.903 56.991 56.048 0.068 0.000 1.332 183 H CB -0.517 29.282 29.762 0.062 0.000 1.386 183 H HN 0.265 nan 8.280 nan 0.000 0.516 187 R N 0.000 120.521 120.500 0.035 0.000 2.786 187 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 187 R CA 0.000 56.120 56.100 0.034 0.000 0.921 187 R CB 0.000 30.322 30.300 0.037 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535