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 3bb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIDPNGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.829 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.284 122.000 118.700 0.027 0.000 2.442 2 N HA 0.421 5.161 4.740 -0.001 0.000 0.265 2 N C -0.466 174.968 175.510 -0.126 0.000 1.138 2 N CA 0.174 53.206 53.050 -0.029 0.000 0.956 2 N CB 1.520 40.022 38.487 0.024 0.000 1.067 2 N HN 0.300 nan 8.380 nan 0.000 0.474 3 L N 3.533 124.645 121.223 -0.185 0.000 2.344 3 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 3 L C -1.901 174.908 176.870 -0.101 0.000 1.035 3 L CA -1.827 52.893 54.840 -0.200 0.000 0.807 3 L CB 1.361 43.251 42.059 -0.281 0.000 1.237 3 L HN 0.273 nan 8.230 nan 0.000 0.442 4 P HA 0.386 nan 4.420 nan 0.000 0.278 4 P C -2.592 174.665 177.300 -0.072 0.000 1.258 4 P CA -1.252 61.813 63.100 -0.058 0.000 0.811 4 P CB 0.227 31.901 31.700 -0.043 0.000 1.063 5 P HA 0.305 nan 4.420 nan 0.000 0.333 5 P C 0.125 177.361 177.300 -0.106 0.000 1.315 5 P CA 0.215 63.271 63.100 -0.073 0.000 0.746 5 P CB -0.279 31.392 31.700 -0.049 0.000 1.575 6 G N -0.013 108.724 108.800 -0.105 0.000 2.785 6 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.685 6 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.685 6 G C -0.558 174.187 174.900 -0.258 0.000 1.480 6 G CA -0.018 44.999 45.100 -0.139 0.000 0.915 6 G HN 1.088 nan 8.290 nan 0.000 0.576 7 N N -1.881 116.640 118.700 -0.298 0.000 3.343 7 N HA 0.688 5.428 4.740 -0.001 0.000 0.330 7 N C -0.049 175.149 175.510 -0.518 0.000 1.560 7 N CA -0.857 51.902 53.050 -0.485 0.000 0.752 7 N CB 0.493 38.850 38.487 -0.217 0.000 1.863 7 N HN 0.462 nan 8.380 nan 0.000 0.636 8 Y N -0.936 119.381 120.300 0.027 0.000 2.584 8 Y HA 0.469 5.019 4.550 -0.001 0.000 0.254 8 Y C 1.283 177.196 175.900 0.022 0.000 1.177 8 Y CA -0.547 57.571 58.100 0.029 0.000 1.216 8 Y CB 0.154 38.636 38.460 0.037 0.000 1.172 8 Y HN 0.424 nan 8.280 nan 0.000 0.529 9 K N 0.496 120.948 120.400 0.085 0.000 2.097 9 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 9 K C 0.471 177.102 176.600 0.052 0.000 1.049 9 K CA 1.172 57.497 56.287 0.063 0.000 0.933 9 K CB 0.174 32.690 32.500 0.027 0.000 0.717 9 K HN 0.036 nan 8.250 nan 0.000 0.442 10 K N 0.184 120.610 120.400 0.043 0.000 2.395 10 K HA 0.353 4.673 4.320 -0.001 0.000 0.247 10 K C -2.647 173.975 176.600 0.037 0.000 0.973 10 K CA -2.236 54.068 56.287 0.029 0.000 0.828 10 K CB 1.640 34.147 32.500 0.011 0.000 1.272 10 K HN -0.147 nan 8.250 nan 0.000 0.439 11 P HA 0.203 nan 4.420 nan 0.000 0.274 11 P C -0.700 176.608 177.300 0.014 0.000 1.246 11 P CA -0.261 62.848 63.100 0.014 0.000 0.795 11 P CB 0.823 32.517 31.700 -0.009 0.000 1.006 12 K N 0.559 120.969 120.400 0.016 0.000 2.480 12 K HA 0.551 4.871 4.320 -0.001 0.000 0.258 12 K C -0.422 176.194 176.600 0.027 0.000 0.990 12 K CA -0.907 55.398 56.287 0.029 0.000 0.857 12 K CB 1.545 34.082 32.500 0.061 0.000 1.384 12 K HN 0.419 nan 8.250 nan 0.000 0.446 13 L N 1.874 123.133 121.223 0.060 0.000 2.309 13 L HA 0.489 4.829 4.340 -0.001 0.000 0.282 13 L C -0.075 176.946 176.870 0.253 0.000 1.036 13 L CA -0.902 54.008 54.840 0.116 0.000 0.806 13 L CB 0.783 42.883 42.059 0.069 0.000 1.220 13 L HN 0.260 nan 8.230 nan 0.000 0.429 14 L N 3.880 125.267 121.223 0.274 0.000 2.272 14 L HA 0.298 4.637 4.340 -0.001 0.000 0.284 14 L C -0.790 176.423 176.870 0.572 0.000 1.045 14 L CA -0.447 54.583 54.840 0.317 0.000 0.842 14 L CB 0.513 42.553 42.059 -0.032 0.000 1.224 14 L HN 0.478 nan 8.230 nan 0.000 0.430 15 Y N 3.766 124.327 120.300 0.435 0.000 2.327 15 Y HA 0.251 4.801 4.550 -0.001 0.000 0.336 15 Y C -0.109 175.865 175.900 0.124 0.000 1.035 15 Y CA -0.481 57.754 58.100 0.225 0.000 1.165 15 Y CB 1.242 39.792 38.460 0.150 0.000 1.181 15 Y HN 0.549 nan 8.280 nan 0.000 0.494 16 C N 5.958 124.871 119.300 -0.645 0.000 2.255 16 C HA 0.345 4.805 4.460 -0.001 0.000 0.326 16 C C 1.197 175.620 174.990 -0.945 0.000 1.258 16 C CA -0.236 58.275 59.018 -0.845 0.000 1.676 16 C CB -0.504 26.783 27.740 -0.755 0.000 2.314 16 C HN 1.065 nan 8.230 nan 0.000 0.509 17 S N 3.667 118.992 115.700 -0.624 0.000 2.481 17 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 17 S C 1.877 176.287 174.600 -0.317 0.000 0.996 17 S CA 1.076 59.047 58.200 -0.381 0.000 0.942 17 S CB -0.368 62.819 63.200 -0.021 0.000 0.768 17 S HN 0.923 nan 8.310 nan 0.000 0.520 18 N N 2.081 120.563 118.700 -0.363 0.000 2.018 18 N HA -0.112 4.628 4.740 -0.001 0.000 0.196 18 N C 1.429 176.832 175.510 -0.178 0.000 1.043 18 N CA 1.953 54.851 53.050 -0.254 0.000 0.856 18 N CB -0.536 37.787 38.487 -0.275 0.000 1.042 18 N HN 0.389 nan 8.380 nan 0.000 0.423 19 G N -3.047 105.657 108.800 -0.160 0.000 3.228 19 G HA2 0.364 4.324 3.960 -0.001 0.000 0.245 19 G HA3 0.364 4.324 3.960 -0.001 0.000 0.245 19 G C 0.490 175.191 174.900 -0.331 0.000 1.051 19 G CA 0.231 45.279 45.100 -0.087 0.000 0.809 19 G HN 0.654 nan 8.290 nan 0.000 0.531 20 G N 0.283 108.805 108.800 -0.463 0.000 2.248 20 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.263 20 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.263 20 G C -0.186 174.258 174.900 -0.761 0.000 1.082 20 G CA 0.144 44.863 45.100 -0.635 0.000 0.863 20 G HN 0.724 nan 8.290 nan 0.000 0.495 21 H N -1.419 117.296 119.070 -0.591 0.000 2.533 21 H HA 0.698 5.254 4.556 -0.000 0.000 0.343 21 H C -0.036 175.030 175.328 -0.436 0.000 1.160 21 H CA -0.645 55.158 56.048 -0.407 0.000 1.218 21 H CB 0.896 30.547 29.762 -0.185 0.000 1.566 21 H HN 0.142 nan 8.280 nan 0.000 0.522 22 F N 1.286 121.364 119.950 0.213 0.000 2.404 22 F HA 0.183 4.709 4.527 -0.001 0.000 0.339 22 F C 0.068 175.968 175.800 0.167 0.000 1.105 22 F CA -0.949 57.177 58.000 0.210 0.000 1.087 22 F CB 0.609 39.719 39.000 0.183 0.000 1.143 22 F HN 0.268 nan 8.300 nan 0.000 0.491 23 L N 4.245 125.661 121.223 0.321 0.000 2.455 23 L HA 0.260 4.600 4.340 -0.001 0.000 0.272 23 L C -0.048 176.898 176.870 0.128 0.000 1.174 23 L CA 0.332 55.269 54.840 0.163 0.000 0.869 23 L CB 0.096 42.165 42.059 0.016 0.000 1.130 23 L HN 0.699 nan 8.230 nan 0.000 0.474 24 R N 5.393 125.948 120.500 0.092 0.000 2.575 24 R HA 0.600 4.940 4.340 -0.001 0.000 0.293 24 R C -1.485 174.840 176.300 0.041 0.000 0.983 24 R CA -0.629 55.525 56.100 0.090 0.000 0.887 24 R CB 1.054 31.427 30.300 0.121 0.000 1.184 24 R HN 0.729 nan 8.270 nan 0.000 0.445 25 I N 3.453 124.045 120.570 0.036 0.000 2.359 25 I HA 0.190 4.359 4.170 -0.001 0.000 0.284 25 I C -0.290 175.793 176.117 -0.056 0.000 1.018 25 I CA -0.749 60.546 61.300 -0.008 0.000 1.173 25 I CB 1.631 39.617 38.000 -0.023 0.000 1.326 25 I HN 0.638 nan 8.210 nan 0.000 0.462 26 D N 7.891 128.233 120.400 -0.096 0.000 2.362 26 D HA 0.135 4.774 4.640 -0.001 0.000 0.242 26 D C -1.562 174.590 176.300 -0.246 0.000 1.132 26 D CA -1.267 52.594 54.000 -0.232 0.000 0.907 26 D CB 1.339 42.064 40.800 -0.126 0.000 1.195 26 D HN 0.238 nan 8.370 nan 0.000 0.429 27 P HA -0.118 nan 4.420 nan 0.000 0.221 27 P C 0.238 177.484 177.300 -0.089 0.000 1.145 27 P CA 0.957 63.939 63.100 -0.197 0.000 0.795 27 P CB -0.077 31.516 31.700 -0.178 0.000 0.775 28 N N -1.437 117.215 118.700 -0.079 0.000 2.449 28 N HA 0.084 4.823 4.740 -0.001 0.000 0.191 28 N C 1.224 176.733 175.510 -0.002 0.000 1.161 28 N CA 0.795 53.826 53.050 -0.031 0.000 0.863 28 N CB -0.916 37.554 38.487 -0.028 0.000 0.980 28 N HN 0.164 nan 8.380 nan 0.000 0.458 29 G N -0.893 107.908 108.800 0.001 0.000 2.195 29 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.246 29 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.246 29 G C 0.214 175.154 174.900 0.067 0.000 0.984 29 G CA 0.410 45.544 45.100 0.056 0.000 0.633 29 G HN 0.806 nan 8.290 nan 0.000 0.525 30 T N -1.010 113.560 114.554 0.026 0.000 2.913 30 T HA 0.653 5.003 4.350 -0.001 0.000 0.297 30 T C 0.021 174.731 174.700 0.017 0.000 1.029 30 T CA -0.117 62.000 62.100 0.028 0.000 1.104 30 T CB 2.661 71.533 68.868 0.006 0.000 0.964 30 T HN 0.887 nan 8.240 nan 0.000 0.532 31 V N 3.532 123.460 119.914 0.023 0.000 2.680 31 V HA 0.713 4.833 4.120 -0.001 0.000 0.309 31 V C -0.634 175.461 176.094 0.001 0.000 1.052 31 V CA -0.668 61.638 62.300 0.009 0.000 0.908 31 V CB 1.709 33.537 31.823 0.008 0.000 1.001 31 V HN 1.261 nan 8.190 nan 0.000 0.431 32 D N 2.345 122.745 120.400 0.001 0.000 2.970 32 D HA 0.535 5.174 4.640 -0.001 0.000 0.344 32 D C -0.328 175.972 176.300 0.000 0.000 1.365 32 D CA -0.148 53.842 54.000 -0.018 0.000 0.910 32 D CB 1.423 42.207 40.800 -0.027 0.000 1.445 32 D HN 0.769 nan 8.370 nan 0.000 0.532 33 G N -1.651 107.120 108.800 -0.048 0.000 2.481 33 G HA2 0.571 4.530 3.960 -0.001 0.000 0.315 33 G HA3 0.571 4.530 3.960 -0.001 0.000 0.315 33 G C -1.229 173.745 174.900 0.123 0.000 1.231 33 G CA -0.480 44.633 45.100 0.021 0.000 0.968 33 G HN 0.541 nan 8.290 nan 0.000 0.482 34 T N -0.811 113.915 114.554 0.286 0.000 2.909 34 T HA 0.425 4.775 4.350 -0.001 0.000 0.299 34 T C 0.632 175.539 174.700 0.345 0.000 1.073 34 T CA -0.700 61.594 62.100 0.322 0.000 0.999 34 T CB 1.541 70.552 68.868 0.238 0.000 1.098 34 T HN 0.402 nan 8.240 nan 0.000 0.477 35 R N 1.278 121.913 120.500 0.225 0.000 2.317 35 R HA 0.136 4.475 4.340 -0.001 0.000 0.208 35 R C -0.248 176.236 176.300 0.307 0.000 0.914 35 R CA -0.184 55.998 56.100 0.137 0.000 1.060 35 R CB 0.157 30.430 30.300 -0.046 0.000 1.015 35 R HN 0.497 nan 8.270 nan 0.000 0.498 36 D N 1.537 122.100 120.400 0.272 0.000 2.374 36 D HA -0.002 4.638 4.640 -0.001 0.000 0.240 36 D C 0.986 177.377 176.300 0.153 0.000 1.229 36 D CA -0.036 54.076 54.000 0.186 0.000 0.895 36 D CB 0.680 41.551 40.800 0.119 0.000 1.046 36 D HN -0.184 nan 8.370 nan 0.000 0.498 37 R N 2.359 122.924 120.500 0.109 0.000 2.285 37 R HA -0.094 4.246 4.340 -0.001 0.000 0.213 37 R C 1.338 177.549 176.300 -0.148 0.000 1.068 37 R CA 0.872 56.877 56.100 -0.158 0.000 1.004 37 R CB -0.189 30.047 30.300 -0.106 0.000 0.873 37 R HN 0.496 nan 8.270 nan 0.000 0.467 38 S N -0.501 115.167 115.700 -0.055 0.000 2.558 38 S HA -0.024 4.446 4.470 -0.001 0.000 0.217 38 S C 0.584 175.146 174.600 -0.064 0.000 0.975 38 S CA -0.365 57.799 58.200 -0.059 0.000 0.912 38 S CB -0.019 63.165 63.200 -0.027 0.000 0.776 38 S HN 0.161 nan 8.310 nan 0.000 0.526 39 D N 1.431 121.803 120.400 -0.047 0.000 2.443 39 D HA 0.009 4.648 4.640 -0.001 0.000 0.239 39 D C 0.361 176.589 176.300 -0.120 0.000 1.136 39 D CA 0.214 54.191 54.000 -0.037 0.000 0.879 39 D CB 0.761 41.585 40.800 0.040 0.000 1.195 39 D HN 0.248 nan 8.370 nan 0.000 0.443 40 Q N 1.989 121.653 119.800 -0.227 0.000 2.320 40 Q HA -0.009 4.330 4.340 -0.001 0.000 0.201 40 Q C 0.162 175.848 176.000 -0.523 0.000 0.910 40 Q CA 0.368 55.947 55.803 -0.374 0.000 0.946 40 Q CB 0.117 28.591 28.738 -0.440 0.000 1.062 40 Q HN 0.555 nan 8.270 nan 0.000 0.503 41 H N -0.475 118.584 119.070 -0.018 0.000 2.581 41 H HA 0.205 4.761 4.556 -0.001 0.000 0.275 41 H C 1.463 176.784 175.328 -0.012 0.000 1.126 41 H CA -0.067 55.971 56.048 -0.016 0.000 1.097 41 H CB 0.381 30.142 29.762 -0.003 0.000 1.626 41 H HN 0.174 nan 8.280 nan 0.000 0.565 42 I N -2.380 118.207 120.570 0.027 0.000 4.057 42 I HA 0.218 4.388 4.170 -0.001 0.000 0.334 42 I C -0.292 175.812 176.117 -0.023 0.000 1.308 42 I CA -0.303 61.013 61.300 0.027 0.000 1.125 42 I CB 0.355 38.367 38.000 0.020 0.000 1.034 42 I HN -0.114 nan 8.210 nan 0.000 0.401 43 Q N 2.934 122.702 119.800 -0.053 0.000 2.296 43 Q HA 0.604 4.943 4.340 -0.001 0.000 0.263 43 Q C -0.957 175.016 176.000 -0.045 0.000 1.026 43 Q CA 0.593 56.361 55.803 -0.058 0.000 0.912 43 Q CB 1.446 30.140 28.738 -0.073 0.000 1.198 43 Q HN 0.440 nan 8.270 nan 0.000 0.407 44 L N 1.862 123.061 121.223 -0.040 0.000 2.354 44 L HA 0.545 4.885 4.340 -0.001 0.000 0.269 44 L C -0.488 176.360 176.870 -0.037 0.000 1.005 44 L CA -1.274 53.533 54.840 -0.055 0.000 0.819 44 L CB 1.977 43.989 42.059 -0.078 0.000 1.311 44 L HN 0.411 nan 8.230 nan 0.000 0.423 45 Q N 2.334 122.106 119.800 -0.047 0.000 2.333 45 Q HA 0.593 4.932 4.340 -0.001 0.000 0.265 45 Q C -1.580 174.419 176.000 -0.001 0.000 0.989 45 Q CA -0.315 55.480 55.803 -0.013 0.000 0.842 45 Q CB 1.599 30.320 28.738 -0.028 0.000 1.262 45 Q HN 0.430 nan 8.270 nan 0.000 0.451 46 L N 2.325 123.587 121.223 0.065 0.000 2.360 46 L HA 0.762 5.101 4.340 -0.001 0.000 0.271 46 L C -0.277 176.573 176.870 -0.034 0.000 1.057 46 L CA -0.056 54.817 54.840 0.056 0.000 0.803 46 L CB 1.935 44.103 42.059 0.182 0.000 1.207 46 L HN 0.847 nan 8.230 nan 0.000 0.445 47 S N 0.526 116.094 115.700 -0.220 0.000 2.546 47 S HA 0.906 5.376 4.470 -0.001 0.000 0.274 47 S C -0.901 173.360 174.600 -0.566 0.000 1.121 47 S CA -0.795 57.189 58.200 -0.359 0.000 0.887 47 S CB 1.707 64.878 63.200 -0.048 0.000 1.094 47 S HN 0.778 nan 8.310 nan 0.000 0.474 48 A N 0.997 123.437 122.820 -0.633 0.000 2.274 48 A HA 0.667 4.986 4.320 -0.001 0.000 0.309 48 A C 0.757 178.204 177.584 -0.227 0.000 1.226 48 A CA -0.451 51.331 52.037 -0.425 0.000 0.853 48 A CB 0.752 19.599 19.000 -0.254 0.000 1.146 48 A HN 1.002 nan 8.150 nan 0.000 0.518 49 E N 1.829 121.880 120.200 -0.249 0.000 2.127 49 E HA 0.129 4.479 4.350 -0.001 0.000 0.191 49 E C 0.332 176.866 176.600 -0.111 0.000 0.964 49 E CA 1.419 57.687 56.400 -0.221 0.000 0.832 49 E CB 0.280 29.753 29.700 -0.379 0.000 0.790 49 E HN 0.558 nan 8.360 nan 0.000 0.465 50 S N -1.133 114.519 115.700 -0.079 0.000 2.651 50 S HA 0.463 4.933 4.470 -0.001 0.000 0.279 50 S C -1.264 173.362 174.600 0.044 0.000 1.148 50 S CA -0.774 57.422 58.200 -0.008 0.000 0.837 50 S CB 1.832 65.030 63.200 -0.003 0.000 1.138 50 S HN -0.005 nan 8.310 nan 0.000 0.478 51 V N 2.199 122.178 119.914 0.108 0.000 2.540 51 V HA 0.366 4.486 4.120 -0.001 0.000 0.297 51 V C 1.478 177.692 176.094 0.201 0.000 1.024 51 V CA 1.552 63.953 62.300 0.168 0.000 1.105 51 V CB -0.120 31.848 31.823 0.242 0.000 0.938 51 V HN 1.363 nan 8.190 nan 0.000 0.482 52 G N 3.891 112.756 108.800 0.109 0.000 2.184 52 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 52 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 52 G C 0.016 174.971 174.900 0.092 0.000 0.975 52 G CA 0.251 45.383 45.100 0.053 0.000 0.642 52 G HN 0.701 nan 8.290 nan 0.000 0.536 53 E N -0.087 120.148 120.200 0.059 0.000 2.165 53 E HA 0.553 4.902 4.350 -0.001 0.000 0.266 53 E C 0.013 176.572 176.600 -0.069 0.000 0.889 53 E CA -0.468 55.938 56.400 0.009 0.000 0.756 53 E CB 2.615 32.287 29.700 -0.046 0.000 1.131 53 E HN 0.739 nan 8.360 nan 0.000 0.411 54 V N 0.143 120.055 119.914 -0.004 0.000 3.001 54 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 54 V C -1.235 174.875 176.094 0.027 0.000 1.099 54 V CA -0.852 61.412 62.300 -0.059 0.000 0.989 54 V CB 1.225 33.085 31.823 0.061 0.000 1.040 54 V HN 0.458 nan 8.190 nan 0.000 0.434 55 Y N 1.831 122.171 120.300 0.067 0.000 2.419 55 Y HA 0.765 5.315 4.550 -0.001 0.000 0.328 55 Y C 0.193 176.129 175.900 0.061 0.000 1.162 55 Y CA -1.636 56.556 58.100 0.152 0.000 1.174 55 Y CB 1.696 40.288 38.460 0.220 0.000 1.228 55 Y HN 0.579 nan 8.280 nan 0.000 0.473 56 I N 3.319 124.026 120.570 0.228 0.000 2.439 56 I HA 0.364 4.533 4.170 -0.001 0.000 0.283 56 I C -0.866 175.205 176.117 -0.077 0.000 1.023 56 I CA -0.647 60.640 61.300 -0.022 0.000 1.100 56 I CB 1.219 39.093 38.000 -0.211 0.000 1.238 56 I HN 0.408 nan 8.210 nan 0.000 0.445 57 K N 3.775 124.083 120.400 -0.153 0.000 2.324 57 K HA 0.433 4.753 4.320 -0.001 0.000 0.253 57 K C -0.436 176.052 176.600 -0.188 0.000 0.932 57 K CA -0.702 55.413 56.287 -0.285 0.000 0.799 57 K CB 2.414 34.641 32.500 -0.456 0.000 1.154 57 K HN 0.497 nan 8.250 nan 0.000 0.425 58 S N 1.029 116.629 115.700 -0.166 0.000 2.510 58 S HA -0.003 4.467 4.470 -0.001 0.000 0.279 58 S C 1.229 175.777 174.600 -0.088 0.000 1.284 58 S CA -0.271 57.878 58.200 -0.085 0.000 1.059 58 S CB 0.463 63.642 63.200 -0.035 0.000 0.901 58 S HN 0.703 nan 8.310 nan 0.000 0.491 59 T N 1.902 116.418 114.554 -0.064 0.000 3.023 59 T HA 0.006 4.356 4.350 -0.001 0.000 0.266 59 T C 1.403 176.079 174.700 -0.041 0.000 1.093 59 T CA 0.961 63.025 62.100 -0.060 0.000 1.129 59 T CB -0.265 68.572 68.868 -0.052 0.000 0.899 59 T HN 0.644 nan 8.240 nan 0.000 0.491 60 E N 2.057 122.246 120.200 -0.018 0.000 2.112 60 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 60 E C 2.152 178.777 176.600 0.042 0.000 0.979 60 E CA 1.644 58.047 56.400 0.005 0.000 0.814 60 E CB -0.259 29.443 29.700 0.004 0.000 0.762 60 E HN 0.746 nan 8.360 nan 0.000 0.460 61 T N -5.086 109.495 114.554 0.044 0.000 2.975 61 T HA 0.355 4.705 4.350 -0.001 0.000 0.257 61 T C 1.506 176.196 174.700 -0.016 0.000 1.003 61 T CA 0.453 62.571 62.100 0.029 0.000 0.932 61 T CB 0.610 69.499 68.868 0.036 0.000 1.087 61 T HN 0.265 nan 8.240 nan 0.000 0.512 62 G N 1.489 110.251 108.800 -0.062 0.000 2.179 62 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 62 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 62 G C -0.061 174.727 174.900 -0.187 0.000 0.977 62 G CA 0.213 45.238 45.100 -0.126 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.584 119.149 119.800 -0.110 0.000 2.373 63 Q HA 0.491 4.830 4.340 -0.001 0.000 0.255 63 Q C -0.481 175.420 176.000 -0.165 0.000 0.980 63 Q CA -0.094 55.677 55.803 -0.054 0.000 0.882 63 Q CB 0.530 29.263 28.738 -0.008 0.000 1.249 63 Q HN 0.426 nan 8.270 nan 0.000 0.438 64 Y N 0.909 121.147 120.300 -0.102 0.000 2.323 64 Y HA 0.238 4.787 4.550 -0.001 0.000 0.331 64 Y C -0.019 175.806 175.900 -0.125 0.000 1.092 64 Y CA -0.873 57.155 58.100 -0.120 0.000 1.150 64 Y CB 0.689 39.038 38.460 -0.185 0.000 1.200 64 Y HN 0.502 nan 8.280 nan 0.000 0.472 65 L N 3.374 124.624 121.223 0.045 0.000 2.453 65 L HA 0.531 4.870 4.340 -0.001 0.000 0.272 65 L C -0.172 176.771 176.870 0.121 0.000 1.182 65 L CA 0.365 55.196 54.840 -0.014 0.000 0.858 65 L CB -0.159 41.827 42.059 -0.122 0.000 1.120 65 L HN 0.753 nan 8.230 nan 0.000 0.474 66 A N 6.204 128.962 122.820 -0.104 0.000 2.572 66 A HA 0.700 5.019 4.320 -0.001 0.000 0.295 66 A C -1.184 176.402 177.584 0.002 0.000 1.072 66 A CA -0.680 51.267 52.037 -0.149 0.000 0.691 66 A CB 1.379 19.900 19.000 -0.799 0.000 1.291 66 A HN 0.751 nan 8.150 nan 0.000 0.404 67 M N 2.465 122.219 119.600 0.257 0.000 2.243 67 M HA 0.417 4.897 4.480 -0.001 0.000 0.324 67 M C -0.821 175.756 176.300 0.462 0.000 1.031 67 M CA -0.609 54.920 55.300 0.383 0.000 0.949 67 M CB 1.165 34.033 32.600 0.447 0.000 1.615 67 M HN 0.963 nan 8.290 nan 0.000 0.430 68 D N 2.051 122.737 120.400 0.478 0.000 2.414 68 D HA 0.047 4.687 4.640 -0.001 0.000 0.251 68 D C 0.734 177.222 176.300 0.314 0.000 1.252 68 D CA -0.211 54.005 54.000 0.361 0.000 0.999 68 D CB 0.397 41.279 40.800 0.137 0.000 1.093 68 D HN 0.593 nan 8.370 nan 0.000 0.515 69 T N -1.668 113.039 114.554 0.255 0.000 2.929 69 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 69 T C 0.492 175.338 174.700 0.242 0.000 1.085 69 T CA 1.091 63.357 62.100 0.277 0.000 1.125 69 T CB -0.410 68.575 68.868 0.194 0.000 0.874 69 T HN 0.332 nan 8.240 nan 0.000 0.494 70 D N -0.281 120.194 120.400 0.125 0.000 2.388 70 D HA 0.292 4.932 4.640 -0.001 0.000 0.221 70 D C 1.371 177.548 176.300 -0.205 0.000 1.133 70 D CA 0.604 54.616 54.000 0.019 0.000 0.831 70 D CB 0.251 41.048 40.800 -0.005 0.000 0.962 70 D HN 0.525 nan 8.370 nan 0.000 0.502 71 G N 0.935 109.594 108.800 -0.235 0.000 2.157 71 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 71 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 71 G C 0.254 175.043 174.900 -0.186 0.000 0.979 71 G CA -0.205 44.571 45.100 -0.541 0.000 0.650 71 G HN 0.325 nan 8.290 nan 0.000 0.529 72 L N 0.857 122.065 121.223 -0.024 0.000 2.307 72 L HA 0.559 4.899 4.340 -0.001 0.000 0.282 72 L C 1.095 178.071 176.870 0.177 0.000 1.051 72 L CA -0.983 53.881 54.840 0.040 0.000 0.804 72 L CB 1.267 43.345 42.059 0.033 0.000 1.197 72 L HN 0.018 nan 8.230 nan 0.000 0.431 73 L N 3.852 125.158 121.223 0.139 0.000 2.397 73 L HA 0.277 4.616 4.340 -0.001 0.000 0.271 73 L C -0.541 176.465 176.870 0.227 0.000 1.148 73 L CA -0.095 54.842 54.840 0.162 0.000 0.825 73 L CB 0.338 42.437 42.059 0.066 0.000 1.117 73 L HN 0.515 nan 8.230 nan 0.000 0.456 74 Y N 0.280 120.624 120.300 0.072 0.000 2.638 74 Y HA 0.744 5.294 4.550 -0.001 0.000 0.335 74 Y C -0.271 175.667 175.900 0.063 0.000 1.155 74 Y CA -1.458 56.672 58.100 0.051 0.000 1.046 74 Y CB 1.197 39.685 38.460 0.048 0.000 1.303 74 Y HN 0.457 nan 8.280 nan 0.000 0.460 75 G N 0.961 109.825 108.800 0.106 0.000 2.322 75 G HA2 0.455 4.415 3.960 -0.001 0.000 0.309 75 G HA3 0.455 4.415 3.960 -0.001 0.000 0.309 75 G C -1.189 173.781 174.900 0.117 0.000 1.121 75 G CA -0.605 44.502 45.100 0.012 0.000 0.886 75 G HN 0.690 nan 8.290 nan 0.000 0.447 76 S N 1.000 116.716 115.700 0.026 0.000 2.475 76 S HA 0.264 4.733 4.470 -0.001 0.000 0.298 76 S C 1.034 175.732 174.600 0.163 0.000 1.119 76 S CA -0.695 57.599 58.200 0.157 0.000 1.085 76 S CB 1.495 64.730 63.200 0.057 0.000 1.028 76 S HN 0.541 nan 8.310 nan 0.000 0.489 77 Q N 1.685 121.568 119.800 0.138 0.000 2.230 77 Q HA 0.050 4.390 4.340 -0.001 0.000 0.202 77 Q C 0.735 176.808 176.000 0.122 0.000 0.963 77 Q CA 0.841 56.716 55.803 0.120 0.000 0.866 77 Q CB -0.122 28.660 28.738 0.075 0.000 0.931 77 Q HN 0.872 nan 8.270 nan 0.000 0.452 78 T N -1.256 113.306 114.554 0.013 0.000 2.906 78 T HA 0.527 4.877 4.350 -0.001 0.000 0.295 78 T C -2.849 171.561 174.700 -0.483 0.000 1.061 78 T CA -2.185 59.822 62.100 -0.155 0.000 1.000 78 T CB 2.670 71.481 68.868 -0.096 0.000 1.103 78 T HN -0.177 nan 8.240 nan 0.000 0.486 79 P HA 0.334 nan 4.420 nan 0.000 0.280 79 P C -1.182 175.865 177.300 -0.421 0.000 1.244 79 P CA -0.275 62.190 63.100 -1.059 0.000 0.784 79 P CB 0.665 31.573 31.700 -1.319 0.000 0.913 80 N N 0.307 118.850 118.700 -0.262 0.000 3.204 80 N HA 0.154 4.894 4.740 -0.001 0.000 0.285 80 N C 0.558 176.044 175.510 -0.040 0.000 1.536 80 N CA -0.830 52.161 53.050 -0.098 0.000 0.832 80 N CB 0.315 38.774 38.487 -0.048 0.000 1.645 80 N HN 0.171 nan 8.380 nan 0.000 0.586 81 E N -0.451 119.730 120.200 -0.032 0.000 2.265 81 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 81 E C 0.226 176.777 176.600 -0.081 0.000 0.996 81 E CA 1.014 57.382 56.400 -0.053 0.000 0.832 81 E CB -0.108 29.551 29.700 -0.068 0.000 0.756 81 E HN 0.602 nan 8.360 nan 0.000 0.491 82 E N -0.472 119.707 120.200 -0.036 0.000 2.511 82 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 82 E C 1.241 177.760 176.600 -0.136 0.000 1.066 82 E CA 0.113 56.497 56.400 -0.026 0.000 0.871 82 E CB 0.173 29.966 29.700 0.156 0.000 0.863 82 E HN 0.256 nan 8.360 nan 0.000 0.520 83 C N 0.594 119.833 119.300 -0.103 0.000 2.791 83 C HA 0.246 4.705 4.460 -0.001 0.000 0.270 83 C C 0.900 175.903 174.990 0.022 0.000 1.257 83 C CA -0.495 58.530 59.018 0.012 0.000 1.699 83 C CB -0.586 27.178 27.740 0.040 0.000 1.904 83 C HN 0.254 nan 8.230 nan 0.000 0.603 84 L N 1.221 122.309 121.223 -0.226 0.000 2.292 84 L HA 0.471 4.811 4.340 -0.001 0.000 0.284 84 L C -0.776 175.746 176.870 -0.580 0.000 1.065 84 L CA 0.121 54.812 54.840 -0.248 0.000 0.806 84 L CB 0.655 42.599 42.059 -0.193 0.000 1.175 84 L HN 0.136 nan 8.230 nan 0.000 0.431 85 F N 2.966 122.955 119.950 0.065 0.000 2.551 85 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 85 F C -0.147 175.715 175.800 0.102 0.000 1.089 85 F CA -0.716 57.351 58.000 0.112 0.000 0.915 85 F CB 1.631 40.759 39.000 0.213 0.000 1.186 85 F HN 0.150 nan 8.300 nan 0.000 0.456 86 L N 2.566 123.925 121.223 0.227 0.000 2.295 86 L HA 0.300 4.639 4.340 -0.001 0.000 0.288 86 L C 0.147 177.091 176.870 0.123 0.000 1.079 86 L CA -0.211 54.714 54.840 0.142 0.000 0.830 86 L CB 0.630 42.741 42.059 0.087 0.000 1.200 86 L HN 0.650 nan 8.230 nan 0.000 0.438 87 E N 5.142 125.396 120.200 0.089 0.000 2.194 87 E HA 0.294 4.643 4.350 -0.001 0.000 0.284 87 E C -0.758 175.774 176.600 -0.113 0.000 1.035 87 E CA -0.647 55.692 56.400 -0.101 0.000 0.836 87 E CB 0.682 30.437 29.700 0.091 0.000 1.070 87 E HN 0.433 nan 8.360 nan 0.000 0.401 88 R N 3.128 123.533 120.500 -0.158 0.000 2.808 88 R HA 0.384 4.723 4.340 -0.001 0.000 0.272 88 R C -0.828 175.452 176.300 -0.033 0.000 0.995 88 R CA -1.126 54.939 56.100 -0.059 0.000 0.917 88 R CB 1.071 31.404 30.300 0.054 0.000 1.217 88 R HN 0.544 nan 8.270 nan 0.000 0.471 89 L N 1.140 122.361 121.223 -0.003 0.000 2.417 89 L HA 0.350 4.689 4.340 -0.001 0.000 0.268 89 L C -0.325 176.611 176.870 0.110 0.000 1.158 89 L CA 0.316 55.179 54.840 0.038 0.000 0.819 89 L CB 0.667 42.738 42.059 0.020 0.000 1.112 89 L HN 0.583 nan 8.230 nan 0.000 0.458 90 E N 2.261 122.559 120.200 0.163 0.000 2.308 90 E HA 0.329 4.678 4.350 -0.001 0.000 0.275 90 E C -0.895 175.861 176.600 0.260 0.000 0.890 90 E CA -0.288 56.239 56.400 0.211 0.000 0.754 90 E CB 1.162 30.996 29.700 0.225 0.000 1.207 90 E HN 0.600 nan 8.360 nan 0.000 0.426 91 E N 2.718 123.041 120.200 0.205 0.000 2.440 91 E HA -0.327 4.023 4.350 -0.001 0.000 0.246 91 E C -0.664 176.038 176.600 0.170 0.000 1.165 91 E CA 0.763 57.282 56.400 0.200 0.000 0.726 91 E CB -1.656 28.215 29.700 0.285 0.000 1.271 91 E HN 0.805 nan 8.360 nan 0.000 0.397 92 N N -1.969 116.807 118.700 0.128 0.000 2.714 92 N HA -0.281 4.459 4.740 -0.001 0.000 0.250 92 N C 0.295 175.877 175.510 0.119 0.000 1.117 92 N CA 1.638 54.742 53.050 0.090 0.000 0.719 92 N CB -0.788 37.732 38.487 0.054 0.000 1.081 92 N HN 0.668 nan 8.380 nan 0.000 0.557 93 H N -2.926 116.120 119.070 -0.039 0.000 1.943 93 H HA 0.220 4.776 4.556 -0.001 0.000 0.139 93 H C -0.497 174.713 175.328 -0.197 0.000 0.981 93 H CA 0.179 56.115 56.048 -0.187 0.000 0.749 93 H CB 0.171 29.694 29.762 -0.399 0.000 0.643 93 H HN 0.166 nan 8.280 nan 0.000 0.334 94 Y N 1.088 121.394 120.300 0.011 0.000 2.334 94 Y HA 0.396 4.946 4.550 -0.001 0.000 0.325 94 Y C 0.189 176.088 175.900 -0.003 0.000 1.308 94 Y CA -0.605 57.466 58.100 -0.049 0.000 1.389 94 Y CB 0.558 39.042 38.460 0.040 0.000 1.328 94 Y HN 0.186 nan 8.280 nan 0.000 0.532 95 N N -0.010 118.831 118.700 0.235 0.000 2.399 95 N HA 0.406 5.146 4.740 -0.001 0.000 0.295 95 N C -0.870 174.696 175.510 0.093 0.000 1.048 95 N CA -0.626 52.474 53.050 0.083 0.000 0.886 95 N CB 1.548 40.088 38.487 0.088 0.000 1.185 95 N HN 0.629 nan 8.380 nan 0.000 0.487 96 T N -1.523 112.968 114.554 -0.105 0.000 2.924 96 T HA 0.639 4.989 4.350 -0.001 0.000 0.291 96 T C -1.198 173.258 174.700 -0.407 0.000 1.045 96 T CA -0.606 61.504 62.100 0.017 0.000 1.015 96 T CB 0.909 69.932 68.868 0.258 0.000 1.103 96 T HN 0.280 nan 8.240 nan 0.000 0.496 97 Y N 0.485 120.958 120.300 0.288 0.000 2.327 97 Y HA 0.559 5.109 4.550 -0.001 0.000 0.325 97 Y C -0.210 175.839 175.900 0.248 0.000 0.999 97 Y CA -1.152 57.061 58.100 0.188 0.000 1.195 97 Y CB 1.261 39.667 38.460 -0.090 0.000 1.132 97 Y HN 0.590 nan 8.280 nan 0.000 0.455 98 I N 2.221 122.928 120.570 0.227 0.000 2.359 98 I HA 0.213 4.382 4.170 -0.001 0.000 0.294 98 I C 0.398 176.644 176.117 0.216 0.000 0.987 98 I CA -0.811 60.481 61.300 -0.014 0.000 1.225 98 I CB 1.674 39.478 38.000 -0.326 0.000 1.366 98 I HN 0.539 nan 8.210 nan 0.000 0.466 99 S N 6.037 121.873 115.700 0.226 0.000 2.555 99 S HA -0.045 4.424 4.470 -0.001 0.000 0.293 99 S C 1.262 175.795 174.600 -0.112 0.000 1.248 99 S CA -0.014 58.202 58.200 0.026 0.000 1.096 99 S CB 0.245 63.595 63.200 0.250 0.000 0.881 99 S HN 0.752 nan 8.310 nan 0.000 0.498 100 K N 4.149 124.412 120.400 -0.228 0.000 2.063 100 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 100 K C 2.010 178.480 176.600 -0.217 0.000 1.048 100 K CA 1.727 57.907 56.287 -0.180 0.000 0.928 100 K CB -0.235 32.158 32.500 -0.179 0.000 0.713 100 K HN 0.593 nan 8.250 nan 0.000 0.442 101 K N 0.264 120.495 120.400 -0.282 0.000 2.152 101 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 101 K C 0.798 177.013 176.600 -0.642 0.000 1.048 101 K CA 1.599 57.626 56.287 -0.433 0.000 0.933 101 K CB -0.011 32.205 32.500 -0.474 0.000 0.721 101 K HN 0.366 nan 8.250 nan 0.000 0.447 102 H N -1.090 117.831 119.070 -0.249 0.000 2.469 102 H HA 0.359 4.914 4.556 -0.001 0.000 0.286 102 H C 0.886 175.993 175.328 -0.368 0.000 1.106 102 H CA 0.429 56.208 56.048 -0.449 0.000 1.055 102 H CB 0.644 29.959 29.762 -0.745 0.000 1.618 102 H HN 0.264 nan 8.280 nan 0.000 0.559 103 A N 1.460 124.169 122.820 -0.185 0.000 1.978 103 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 103 A C 2.294 179.805 177.584 -0.121 0.000 1.170 103 A CA 1.540 53.493 52.037 -0.140 0.000 0.636 103 A CB -0.037 18.901 19.000 -0.103 0.000 0.810 103 A HN 0.430 nan 8.150 nan 0.000 0.448 104 E N 0.682 120.800 120.200 -0.137 0.000 2.347 104 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 104 E C 1.035 177.585 176.600 -0.083 0.000 1.008 104 E CA 1.213 57.559 56.400 -0.089 0.000 0.852 104 E CB -0.282 29.361 29.700 -0.093 0.000 0.783 104 E HN 0.645 nan 8.360 nan 0.000 0.505 105 K N 0.444 120.737 120.400 -0.178 0.000 2.358 105 K HA 0.102 4.422 4.320 -0.001 0.000 0.197 105 K C -0.343 176.290 176.600 0.054 0.000 1.025 105 K CA -0.022 56.184 56.287 -0.135 0.000 1.104 105 K CB 0.149 32.367 32.500 -0.471 0.000 0.855 105 K HN -0.055 nan 8.250 nan 0.000 0.531 106 N N 0.698 119.400 118.700 0.003 0.000 2.727 106 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 106 N C -1.642 173.985 175.510 0.195 0.000 1.040 106 N CA 0.763 53.816 53.050 0.006 0.000 0.712 106 N CB -1.252 37.360 38.487 0.209 0.000 0.912 106 N HN 0.241 nan 8.380 nan 0.000 0.545 107 W N 0.715 121.940 121.300 -0.126 0.000 2.335 107 W HA 0.522 5.182 4.660 -0.001 0.000 0.307 107 W C 0.332 176.807 176.519 -0.074 0.000 1.117 107 W CA -0.544 56.804 57.345 0.006 0.000 1.228 107 W CB -0.148 29.339 29.460 0.044 0.000 1.240 107 W HN 0.000 nan 8.180 nan 0.000 0.468 108 F N 1.335 121.428 119.950 0.239 0.000 2.523 108 F HA 0.493 5.020 4.527 -0.001 0.000 0.329 108 F C 0.373 176.280 175.800 0.178 0.000 1.061 108 F CA -1.430 56.683 58.000 0.188 0.000 0.967 108 F CB 0.654 39.698 39.000 0.073 0.000 1.218 108 F HN -0.272 nan 8.300 nan 0.000 0.480 109 V N 1.653 121.801 119.914 0.391 0.000 2.572 109 V HA 0.578 4.697 4.120 -0.001 0.000 0.291 109 V C 0.393 176.700 176.094 0.355 0.000 1.039 109 V CA 0.111 62.534 62.300 0.206 0.000 1.055 109 V CB 0.374 32.150 31.823 -0.079 0.000 0.969 109 V HN 0.890 nan 8.190 nan 0.000 0.482 110 G N 4.458 113.411 108.800 0.255 0.000 2.742 110 G HA2 0.654 4.613 3.960 -0.001 0.000 0.296 110 G HA3 0.654 4.613 3.960 -0.001 0.000 0.296 110 G C -1.725 173.227 174.900 0.088 0.000 1.436 110 G CA -0.736 44.480 45.100 0.192 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.183 122.391 121.223 -0.025 0.000 2.362 111 L HA 0.498 4.838 4.340 -0.001 0.000 0.275 111 L C 0.391 177.165 176.870 -0.160 0.000 0.998 111 L CA -0.956 53.829 54.840 -0.092 0.000 0.820 111 L CB 2.349 44.350 42.059 -0.096 0.000 1.270 111 L HN 0.407 nan 8.230 nan 0.000 0.415 112 K N 1.465 121.773 120.400 -0.153 0.000 2.149 112 K HA 0.170 4.489 4.320 -0.001 0.000 0.245 112 K C 0.706 177.226 176.600 -0.133 0.000 1.024 112 K CA -0.399 55.804 56.287 -0.140 0.000 0.899 112 K CB 0.911 33.340 32.500 -0.118 0.000 1.038 112 K HN 0.435 nan 8.250 nan 0.000 0.496 113 K N 0.971 121.321 120.400 -0.083 0.000 2.209 113 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 113 K C 1.188 177.819 176.600 0.052 0.000 1.048 113 K CA 1.587 57.866 56.287 -0.015 0.000 0.940 113 K CB -0.173 32.311 32.500 -0.028 0.000 0.729 113 K HN 0.512 nan 8.250 nan 0.000 0.451 114 N N -0.374 118.300 118.700 -0.043 0.000 2.398 114 N HA 0.014 4.754 4.740 -0.001 0.000 0.188 114 N C 0.938 176.325 175.510 -0.206 0.000 1.122 114 N CA 0.835 53.860 53.050 -0.043 0.000 0.866 114 N CB 0.639 39.101 38.487 -0.042 0.000 0.970 114 N HN 0.219 nan 8.380 nan 0.000 0.462 115 G N -0.610 107.862 108.800 -0.548 0.000 2.195 115 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 115 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 115 G C 0.082 174.743 174.900 -0.398 0.000 0.984 115 G CA 0.346 44.879 45.100 -0.945 0.000 0.633 115 G HN 0.846 nan 8.290 nan 0.000 0.525 116 S N -0.581 114.976 115.700 -0.237 0.000 2.610 116 S HA 0.622 5.092 4.470 -0.001 0.000 0.273 116 S C 0.691 175.220 174.600 -0.118 0.000 1.274 116 S CA -0.171 57.947 58.200 -0.138 0.000 1.023 116 S CB 1.754 64.897 63.200 -0.095 0.000 0.962 116 S HN 0.802 nan 8.310 nan 0.000 0.523 117 C N 2.470 121.726 119.300 -0.074 0.000 2.605 117 C HA 0.376 4.836 4.460 -0.001 0.000 0.404 117 C C 1.058 176.015 174.990 -0.054 0.000 1.284 117 C CA -0.576 58.415 59.018 -0.046 0.000 2.199 117 C CB -0.410 27.319 27.740 -0.019 0.000 2.647 117 C HN 0.808 nan 8.230 nan 0.000 0.604 118 K N 1.649 122.020 120.400 -0.048 0.000 2.218 118 K HA 0.295 4.615 4.320 -0.001 0.000 0.276 118 K C 0.256 176.807 176.600 -0.082 0.000 1.022 118 K CA -0.261 55.984 56.287 -0.069 0.000 0.946 118 K CB 0.735 33.191 32.500 -0.073 0.000 1.000 118 K HN 0.602 nan 8.250 nan 0.000 0.468 119 R N 0.749 121.173 120.500 -0.127 0.000 2.490 119 R HA 0.027 4.367 4.340 -0.001 0.000 0.280 119 R C 1.360 177.464 176.300 -0.327 0.000 1.077 119 R CA 0.236 56.211 56.100 -0.209 0.000 1.065 119 R CB 0.711 30.886 30.300 -0.209 0.000 1.003 119 R HN 0.904 nan 8.270 nan 0.000 0.470 120 G N 4.514 112.991 108.800 -0.540 0.000 2.574 120 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 120 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 120 G C -1.071 173.264 174.900 -0.940 0.000 1.173 120 G CA 0.509 45.114 45.100 -0.824 0.000 0.772 120 G HN 0.571 nan 8.290 nan 0.000 0.585 121 P HA -0.018 nan 4.420 nan 0.000 0.225 121 P C 1.623 178.869 177.300 -0.089 0.000 1.148 121 P CA 0.702 63.584 63.100 -0.362 0.000 0.779 121 P CB 0.137 31.706 31.700 -0.219 0.000 0.780 122 R N -0.875 119.543 120.500 -0.136 0.000 2.310 122 R HA 0.125 4.465 4.340 -0.001 0.000 0.202 122 R C 1.030 177.306 176.300 -0.040 0.000 0.933 122 R CA 0.487 56.562 56.100 -0.042 0.000 1.054 122 R CB -1.466 28.787 30.300 -0.077 0.000 0.985 122 R HN 0.298 nan 8.270 nan 0.000 0.489 123 T N -0.193 114.346 114.554 -0.025 0.000 2.927 123 T HA 0.512 4.861 4.350 -0.001 0.000 0.281 123 T C 0.091 174.834 174.700 0.072 0.000 0.998 123 T CA -0.588 61.474 62.100 -0.063 0.000 1.019 123 T CB 1.670 70.607 68.868 0.115 0.000 1.061 123 T HN 0.425 nan 8.240 nan 0.000 0.518 124 H N -1.271 117.808 119.070 0.016 0.000 2.987 124 H HA 0.218 4.773 4.556 -0.001 0.000 0.316 124 H C -1.621 173.591 175.328 -0.192 0.000 1.380 124 H CA -0.992 55.107 56.048 0.084 0.000 1.160 124 H CB -0.130 29.717 29.762 0.140 0.000 1.865 124 H HN 0.562 nan 8.280 nan 0.000 0.521 125 Y N 0.479 120.884 120.300 0.175 0.000 2.702 125 Y HA 0.239 4.788 4.550 -0.001 0.000 0.336 125 Y C 1.865 177.797 175.900 0.052 0.000 1.235 125 Y CA 2.793 60.895 58.100 0.002 0.000 1.492 125 Y CB 0.248 38.813 38.460 0.174 0.000 1.308 125 Y HN 1.062 nan 8.280 nan 0.000 0.589 126 G N 1.239 110.120 108.800 0.136 0.000 2.213 126 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 126 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 126 G C 0.099 174.982 174.900 -0.028 0.000 0.991 126 G CA -0.156 44.993 45.100 0.082 0.000 0.629 126 G HN 0.556 nan 8.290 nan 0.000 0.517 127 Q N 0.120 119.817 119.800 -0.171 0.000 2.306 127 Q HA 0.478 4.817 4.340 -0.001 0.000 0.241 127 Q C 1.016 176.856 176.000 -0.266 0.000 0.948 127 Q CA -0.576 55.077 55.803 -0.249 0.000 0.886 127 Q CB 0.797 29.284 28.738 -0.418 0.000 1.227 127 Q HN 0.067 nan 8.270 nan 0.000 0.457 128 K N 0.794 121.049 120.400 -0.241 0.000 2.228 128 K HA -0.039 4.281 4.320 -0.001 0.000 0.202 128 K C 1.661 178.049 176.600 -0.354 0.000 1.051 128 K CA 0.896 57.010 56.287 -0.288 0.000 0.960 128 K CB -0.201 32.164 32.500 -0.224 0.000 0.743 128 K HN 0.659 nan 8.250 nan 0.000 0.458 129 A N 2.007 124.639 122.820 -0.314 0.000 2.070 129 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 129 A C 2.016 179.390 177.584 -0.350 0.000 1.159 129 A CA 1.110 52.959 52.037 -0.314 0.000 0.656 129 A CB -0.707 18.154 19.000 -0.231 0.000 0.800 129 A HN 0.449 nan 8.150 nan 0.000 0.453 130 I N -3.245 117.122 120.570 -0.338 0.000 3.793 130 I HA 0.294 4.464 4.170 -0.001 0.000 0.315 130 I C -0.232 175.788 176.117 -0.163 0.000 1.275 130 I CA -0.135 61.045 61.300 -0.199 0.000 1.214 130 I CB -0.085 37.643 38.000 -0.454 0.000 1.018 130 I HN -0.017 nan 8.210 nan 0.000 0.439 131 L N 2.045 122.997 121.223 -0.452 0.000 2.260 131 L HA 0.477 4.817 4.340 -0.001 0.000 0.289 131 L C -0.921 175.648 176.870 -0.501 0.000 1.057 131 L CA -0.200 54.372 54.840 -0.447 0.000 0.811 131 L CB 0.635 42.171 42.059 -0.872 0.000 1.184 131 L HN 0.021 nan 8.230 nan 0.000 0.429 132 F N 3.326 123.332 119.950 0.094 0.000 2.579 132 F HA 0.646 5.172 4.527 -0.001 0.000 0.324 132 F C -0.184 175.792 175.800 0.294 0.000 1.058 132 F CA -0.697 57.419 58.000 0.193 0.000 0.944 132 F CB 1.910 41.059 39.000 0.248 0.000 1.245 132 F HN 0.158 nan 8.300 nan 0.000 0.477 133 L N 3.829 125.346 121.223 0.491 0.000 2.376 133 L HA 0.446 4.786 4.340 -0.001 0.000 0.275 133 L C -2.585 174.476 176.870 0.318 0.000 0.987 133 L CA -1.965 53.069 54.840 0.323 0.000 0.828 133 L CB 2.413 44.638 42.059 0.275 0.000 1.249 133 L HN 0.273 nan 8.230 nan 0.000 0.409 134 P HA 0.243 nan 4.420 nan 0.000 0.280 134 P C -1.047 176.332 177.300 0.132 0.000 1.300 134 P CA -0.092 63.120 63.100 0.187 0.000 0.785 134 P CB 0.780 32.568 31.700 0.146 0.000 0.874 135 L N 5.924 127.237 121.223 0.149 0.000 2.334 135 L HA 0.551 4.890 4.340 -0.001 0.000 0.272 135 L C -2.237 174.662 176.870 0.047 0.000 1.020 135 L CA -2.959 51.933 54.840 0.088 0.000 0.812 135 L CB 1.422 43.544 42.059 0.106 0.000 1.264 135 L HN 0.091 nan 8.230 nan 0.000 0.439 136 P HA 0.060 nan 4.420 nan 0.000 0.272 136 P C -0.396 176.887 177.300 -0.028 0.000 1.223 136 P CA -0.348 62.749 63.100 -0.005 0.000 0.784 136 P CB 0.802 32.495 31.700 -0.011 0.000 0.923 137 V N 0.000 119.891 119.914 -0.038 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 137 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556