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 3e46_1_A DATA FIRST_RESID -1 DATA SEQUENCE FDMANIAVQR IKREFKEVLK SEETSKNQIK VDLVDENFTE LRGEIAGPPD DATA SEQUENCE TPYEGGRYQL EIKIPETYPF NPPKVRFITK IWHPNISSVT GAICLDILKD DATA SEQUENCE QWAAAMTLRT VLLSLQALLA AAEPDDPQDA VVANQYKQNP EMFKQTARLW DATA SEQUENCE AHVYAGAPVS SPEYTKKIEN LCAAGFDRNA VIVALSSKSW DVETATELLL DATA SEQUENCE SN 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 0.000 175.798 175.800 -0.003 0.000 0.967 -1 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 -1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 0 D N 0.898 121.305 120.400 0.012 0.000 2.671 0 D HA 0.610 5.249 4.640 -0.002 0.000 0.232 0 D C -0.739 175.583 176.300 0.038 0.000 1.114 0 D CA -0.074 53.944 54.000 0.030 0.000 0.858 0 D CB 2.379 43.199 40.800 0.034 0.000 1.544 0 D HN 0.478 nan 8.370 nan 0.000 0.471 1 M N 0.843 120.477 119.600 0.056 0.000 2.245 1 M HA 0.462 4.941 4.480 -0.002 0.000 0.292 1 M C 0.515 176.847 176.300 0.054 0.000 1.176 1 M CA -0.611 54.722 55.300 0.055 0.000 1.035 1 M CB 1.148 33.788 32.600 0.066 0.000 1.440 1 M HN 0.426 nan 8.290 nan 0.000 0.494 2 A N 1.174 124.027 122.820 0.054 0.000 2.483 2 A HA 0.017 4.336 4.320 -0.002 0.000 0.238 2 A C 0.710 178.322 177.584 0.047 0.000 1.070 2 A CA -0.047 52.022 52.037 0.053 0.000 0.770 2 A CB -0.185 18.855 19.000 0.067 0.000 1.008 2 A HN 0.986 nan 8.150 nan 0.000 0.497 3 N N 1.231 119.955 118.700 0.040 0.000 2.094 3 N HA -0.205 4.534 4.740 -0.002 0.000 0.191 3 N C 1.415 176.937 175.510 0.020 0.000 1.023 3 N CA 2.205 55.272 53.050 0.028 0.000 0.857 3 N CB -0.307 38.196 38.487 0.027 0.000 1.013 3 N HN 0.725 nan 8.380 nan 0.000 0.426 4 I N -0.442 120.148 120.570 0.033 0.000 2.315 4 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 4 I C 1.926 178.045 176.117 0.003 0.000 1.117 4 I CA 1.210 62.520 61.300 0.017 0.000 1.404 4 I CB -0.206 37.820 38.000 0.043 0.000 1.071 4 I HN 0.260 nan 8.210 nan 0.000 0.419 5 A N 0.032 122.874 122.820 0.036 0.000 1.873 5 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 5 A C 2.291 179.891 177.584 0.028 0.000 1.186 5 A CA 1.830 53.922 52.037 0.091 0.000 0.616 5 A CB -1.097 17.967 19.000 0.106 0.000 0.823 5 A HN 0.315 nan 8.150 nan 0.000 0.442 6 V N 0.265 120.168 119.914 -0.018 0.000 2.252 6 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 6 V C 2.795 178.756 176.094 -0.221 0.000 1.056 6 V CA 2.214 64.437 62.300 -0.129 0.000 1.022 6 V CB -0.811 30.988 31.823 -0.040 0.000 0.641 6 V HN 0.550 nan 8.190 nan 0.000 0.445 7 Q N -0.511 119.225 119.800 -0.108 0.000 2.079 7 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 7 Q C 2.431 178.385 176.000 -0.078 0.000 0.974 7 Q CA 1.198 56.944 55.803 -0.095 0.000 0.840 7 Q CB -0.510 28.203 28.738 -0.042 0.000 0.898 7 Q HN 0.498 nan 8.270 nan 0.000 0.430 8 R N 0.433 120.916 120.500 -0.028 0.000 2.083 8 R HA -0.072 4.267 4.340 -0.002 0.000 0.237 8 R C 2.246 178.580 176.300 0.056 0.000 1.137 8 R CA 0.880 57.004 56.100 0.041 0.000 0.951 8 R CB -0.640 29.718 30.300 0.096 0.000 0.851 8 R HN 0.273 nan 8.270 nan 0.000 0.434 9 I N 1.229 121.779 120.570 -0.033 0.000 2.226 9 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 9 I C 2.164 178.161 176.117 -0.199 0.000 1.100 9 I CA 1.271 62.487 61.300 -0.140 0.000 1.374 9 I CB -0.809 37.021 38.000 -0.284 0.000 1.057 9 I HN 0.154 nan 8.210 nan 0.000 0.413 10 K N 0.309 120.474 120.400 -0.393 0.000 2.032 10 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 10 K C 2.244 178.836 176.600 -0.014 0.000 1.048 10 K CA 1.460 57.581 56.287 -0.275 0.000 0.927 10 K CB -0.201 32.118 32.500 -0.301 0.000 0.712 10 K HN 0.187 nan 8.250 nan 0.000 0.441 11 R N 1.580 122.066 120.500 -0.023 0.000 2.073 11 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 11 R C 1.742 178.073 176.300 0.052 0.000 1.134 11 R CA 1.840 57.951 56.100 0.019 0.000 0.952 11 R CB 0.005 30.308 30.300 0.005 0.000 0.850 11 R HN 0.228 nan 8.270 nan 0.000 0.433 12 E N -0.521 119.725 120.200 0.075 0.000 2.152 12 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 12 E C 1.701 178.370 176.600 0.116 0.000 0.983 12 E CA 1.094 57.552 56.400 0.097 0.000 0.818 12 E CB -0.171 29.611 29.700 0.137 0.000 0.758 12 E HN 0.352 nan 8.360 nan 0.000 0.467 13 F N 2.196 122.140 119.950 -0.009 0.000 2.102 13 F HA -0.199 4.327 4.527 -0.003 0.000 0.298 13 F C 2.025 177.835 175.800 0.015 0.000 1.105 13 F CA 1.500 59.506 58.000 0.010 0.000 1.239 13 F CB 0.160 39.176 39.000 0.027 0.000 0.991 13 F HN -0.201 nan 8.300 nan 0.000 0.474 14 K N 0.064 120.479 120.400 0.025 0.000 2.057 14 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 14 K C 2.101 178.650 176.600 -0.085 0.000 1.049 14 K CA 1.701 57.953 56.287 -0.059 0.000 0.931 14 K CB -0.394 32.125 32.500 0.030 0.000 0.714 14 K HN 0.434 nan 8.250 nan 0.000 0.440 15 E N 0.905 121.082 120.200 -0.039 0.000 2.085 15 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 15 E C 1.919 178.482 176.600 -0.063 0.000 0.994 15 E CA 1.210 57.589 56.400 -0.035 0.000 0.801 15 E CB 0.144 29.841 29.700 -0.004 0.000 0.743 15 E HN 0.024 nan 8.360 nan 0.000 0.453 16 V N 1.325 121.185 119.914 -0.091 0.000 2.295 16 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 16 V C 2.521 178.526 176.094 -0.148 0.000 1.049 16 V CA 1.524 63.761 62.300 -0.104 0.000 1.024 16 V CB -0.460 31.299 31.823 -0.106 0.000 0.648 16 V HN 0.354 nan 8.190 nan 0.000 0.447 17 L N -0.323 120.751 121.223 -0.249 0.000 2.043 17 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 17 L C 2.391 179.187 176.870 -0.124 0.000 1.075 17 L CA 1.805 56.505 54.840 -0.233 0.000 0.752 17 L CB -0.485 41.385 42.059 -0.316 0.000 0.891 17 L HN 0.330 nan 8.230 nan 0.000 0.432 18 K N -0.461 119.882 120.400 -0.095 0.000 2.444 18 K HA 0.045 4.364 4.320 -0.002 0.000 0.193 18 K C 0.904 177.481 176.600 -0.040 0.000 1.024 18 K CA 0.081 56.335 56.287 -0.055 0.000 1.077 18 K CB 0.136 32.611 32.500 -0.041 0.000 0.833 18 K HN 0.315 nan 8.250 nan 0.000 0.517 19 S N 0.697 116.371 115.700 -0.043 0.000 2.585 19 S HA 0.079 4.548 4.470 -0.002 0.000 0.273 19 S C 0.960 175.550 174.600 -0.018 0.000 1.339 19 S CA -0.595 57.590 58.200 -0.026 0.000 1.028 19 S CB 1.505 64.690 63.200 -0.024 0.000 0.906 19 S HN 0.134 nan 8.310 nan 0.000 0.528 20 E N 1.171 121.365 120.200 -0.009 0.000 2.153 20 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 20 E C 1.681 178.281 176.600 0.001 0.000 0.988 20 E CA 1.555 57.953 56.400 -0.003 0.000 0.811 20 E CB -0.106 29.595 29.700 0.001 0.000 0.746 20 E HN 0.796 nan 8.360 nan 0.000 0.466 21 E N -0.362 119.839 120.200 0.001 0.000 2.077 21 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 21 E C 2.219 178.822 176.600 0.005 0.000 0.989 21 E CA 1.843 58.248 56.400 0.008 0.000 0.800 21 E CB -0.255 29.452 29.700 0.011 0.000 0.746 21 E HN 0.332 nan 8.360 nan 0.000 0.452 22 T N -1.579 112.970 114.554 -0.008 0.000 2.985 22 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 22 T C 2.034 176.729 174.700 -0.008 0.000 1.076 22 T CA 1.138 63.231 62.100 -0.012 0.000 1.135 22 T CB -0.352 68.495 68.868 -0.036 0.000 0.890 22 T HN 0.187 nan 8.240 nan 0.000 0.480 23 S N 1.938 117.633 115.700 -0.008 0.000 2.402 23 S HA -0.031 4.438 4.470 -0.002 0.000 0.229 23 S C 1.837 176.440 174.600 0.005 0.000 1.021 23 S CA 0.539 58.736 58.200 -0.004 0.000 0.974 23 S CB -0.577 62.620 63.200 -0.005 0.000 0.800 23 S HN 0.637 nan 8.310 nan 0.000 0.484 24 K N 1.311 121.717 120.400 0.010 0.000 2.522 24 K HA 0.206 4.525 4.320 -0.002 0.000 0.194 24 K C -0.229 176.385 176.600 0.024 0.000 1.026 24 K CA 0.284 56.582 56.287 0.017 0.000 1.119 24 K CB -0.510 32.002 32.500 0.021 0.000 0.856 24 K HN 0.522 nan 8.250 nan 0.000 0.513 25 N N 0.848 119.560 118.700 0.020 0.000 2.725 25 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 25 N C 0.622 176.155 175.510 0.039 0.000 1.103 25 N CA 0.338 53.404 53.050 0.026 0.000 0.707 25 N CB -0.505 37.999 38.487 0.029 0.000 1.043 25 N HN 0.222 nan 8.380 nan 0.000 0.553 26 Q N -0.202 119.621 119.800 0.038 0.000 2.204 26 Q HA 0.249 4.588 4.340 -0.002 0.000 0.198 26 Q C 1.099 177.131 176.000 0.052 0.000 0.946 26 Q CA 1.015 56.849 55.803 0.052 0.000 0.859 26 Q CB 0.500 29.267 28.738 0.047 0.000 0.946 26 Q HN 0.787 nan 8.270 nan 0.000 0.474 27 I N -2.185 118.404 120.570 0.033 0.000 2.994 27 I HA 0.625 4.794 4.170 -0.002 0.000 0.306 27 I C -1.303 174.820 176.117 0.010 0.000 1.195 27 I CA -1.152 60.163 61.300 0.026 0.000 1.001 27 I CB 2.665 40.677 38.000 0.019 0.000 1.244 27 I HN -0.108 nan 8.210 nan 0.000 0.437 28 K N 2.859 123.264 120.400 0.008 0.000 2.615 28 K HA 0.812 5.131 4.320 -0.002 0.000 0.291 28 K C -2.223 174.381 176.600 0.008 0.000 1.017 28 K CA -0.909 55.374 56.287 -0.006 0.000 0.882 28 K CB 2.452 34.950 32.500 -0.004 0.000 1.522 28 K HN 0.463 nan 8.250 nan 0.000 0.412 29 V N 0.729 120.649 119.914 0.010 0.000 2.841 29 V HA 0.430 4.549 4.120 -0.002 0.000 0.310 29 V C -1.667 174.533 176.094 0.176 0.000 1.090 29 V CA -0.490 61.862 62.300 0.088 0.000 0.930 29 V CB 2.014 33.915 31.823 0.131 0.000 1.014 29 V HN 0.938 nan 8.190 nan 0.000 0.425 30 D N 2.960 123.482 120.400 0.204 0.000 2.646 30 D HA 0.431 5.070 4.640 -0.002 0.000 0.245 30 D C -0.792 175.610 176.300 0.169 0.000 1.099 30 D CA -0.423 53.703 54.000 0.210 0.000 0.849 30 D CB 1.909 42.766 40.800 0.095 0.000 1.448 30 D HN 0.431 nan 8.370 nan 0.000 0.489 31 L N 3.962 125.256 121.223 0.119 0.000 2.360 31 L HA 0.160 4.499 4.340 -0.002 0.000 0.276 31 L C 1.016 177.841 176.870 -0.074 0.000 1.121 31 L CA -0.319 54.462 54.840 -0.097 0.000 0.845 31 L CB 1.425 43.313 42.059 -0.286 0.000 1.143 31 L HN 0.417 nan 8.230 nan 0.000 0.452 32 V N 1.289 121.147 119.914 -0.093 0.000 2.690 32 V HA 0.084 4.203 4.120 -0.002 0.000 0.240 32 V C 0.307 176.329 176.094 -0.120 0.000 1.078 32 V CA 0.682 62.934 62.300 -0.080 0.000 1.102 32 V CB 0.206 31.994 31.823 -0.058 0.000 0.800 32 V HN 0.715 nan 8.190 nan 0.000 0.479 33 D N -0.095 120.206 120.400 -0.164 0.000 2.308 33 D HA 0.405 5.044 4.640 -0.002 0.000 0.242 33 D C 1.078 177.170 176.300 -0.347 0.000 1.059 33 D CA 0.584 54.464 54.000 -0.199 0.000 0.830 33 D CB 2.294 43.001 40.800 -0.156 0.000 1.161 33 D HN 0.200 nan 8.370 nan 0.000 0.494 34 E N 3.256 123.256 120.200 -0.335 0.000 2.171 34 E HA -0.256 4.093 4.350 -0.002 0.000 0.197 34 E C 1.152 177.339 176.600 -0.689 0.000 0.997 34 E CA 1.818 57.942 56.400 -0.460 0.000 0.810 34 E CB -0.872 28.663 29.700 -0.275 0.000 0.738 34 E HN 0.669 nan 8.360 nan 0.000 0.467 35 N N -1.013 117.417 118.700 -0.450 0.000 2.383 35 N HA 0.121 4.860 4.740 -0.002 0.000 0.192 35 N C -0.063 175.349 175.510 -0.163 0.000 1.141 35 N CA 0.347 53.211 53.050 -0.309 0.000 0.851 35 N CB -0.467 37.959 38.487 -0.102 0.000 0.976 35 N HN 0.449 nan 8.380 nan 0.000 0.465 36 F N -1.278 118.591 119.950 -0.135 0.000 2.884 36 F HA -0.263 4.263 4.527 -0.001 0.000 0.294 36 F C 1.474 177.184 175.800 -0.151 0.000 0.723 36 F CA 1.018 58.918 58.000 -0.166 0.000 1.294 36 F CB -2.689 36.214 39.000 -0.161 0.000 1.551 36 F HN 0.326 nan 8.300 nan 0.000 0.363 37 T N -3.525 111.020 114.554 -0.015 0.000 3.067 37 T HA 0.130 4.479 4.350 -0.002 0.000 0.257 37 T C 0.494 175.152 174.700 -0.069 0.000 1.105 37 T CA 1.044 63.120 62.100 -0.041 0.000 1.104 37 T CB 0.654 69.498 68.868 -0.040 0.000 0.925 37 T HN 0.477 nan 8.240 nan 0.000 0.498 38 E N 0.068 120.223 120.200 -0.075 0.000 2.275 38 E HA 0.646 4.995 4.350 -0.002 0.000 0.270 38 E C -1.649 174.909 176.600 -0.070 0.000 0.882 38 E CA -0.780 55.576 56.400 -0.074 0.000 0.758 38 E CB 1.738 31.398 29.700 -0.067 0.000 1.195 38 E HN 0.290 nan 8.360 nan 0.000 0.419 39 L N 2.514 123.705 121.223 -0.054 0.000 2.327 39 L HA 0.638 4.977 4.340 -0.002 0.000 0.258 39 L C -0.439 176.420 176.870 -0.019 0.000 1.024 39 L CA -1.032 53.793 54.840 -0.025 0.000 0.825 39 L CB 2.377 44.434 42.059 -0.002 0.000 1.386 39 L HN 0.413 nan 8.230 nan 0.000 0.417 40 R N 0.089 120.593 120.500 0.006 0.000 2.437 40 R HA 0.660 4.999 4.340 -0.002 0.000 0.310 40 R C -0.552 175.754 176.300 0.009 0.000 0.955 40 R CA -0.380 55.718 56.100 -0.003 0.000 0.851 40 R CB 1.851 32.152 30.300 0.002 0.000 1.161 40 R HN 0.804 nan 8.270 nan 0.000 0.446 41 G N 1.794 110.580 108.800 -0.023 0.000 2.461 41 G HA2 0.353 4.312 3.960 -0.002 0.000 0.329 41 G HA3 0.353 4.312 3.960 -0.002 0.000 0.329 41 G C -1.271 173.616 174.900 -0.023 0.000 1.170 41 G CA -0.361 44.725 45.100 -0.022 0.000 0.935 41 G HN 0.611 nan 8.290 nan 0.000 0.492 42 E N -0.553 119.645 120.200 -0.003 0.000 2.308 42 E HA 0.507 4.856 4.350 -0.002 0.000 0.275 42 E C -0.884 175.742 176.600 0.043 0.000 0.890 42 E CA -0.764 55.649 56.400 0.022 0.000 0.754 42 E CB 2.066 31.785 29.700 0.031 0.000 1.207 42 E HN 0.593 nan 8.360 nan 0.000 0.426 43 I N 0.112 120.740 120.570 0.096 0.000 2.689 43 I HA 0.832 5.001 4.170 -0.002 0.000 0.299 43 I C -0.535 175.710 176.117 0.213 0.000 1.059 43 I CA -1.163 60.214 61.300 0.127 0.000 1.055 43 I CB 2.010 40.074 38.000 0.108 0.000 1.243 43 I HN 0.528 nan 8.210 nan 0.000 0.425 44 A N 3.429 126.355 122.820 0.176 0.000 2.363 44 A HA 0.658 4.977 4.320 -0.002 0.000 0.270 44 A C 0.615 178.361 177.584 0.270 0.000 1.121 44 A CA -0.026 52.136 52.037 0.207 0.000 0.800 44 A CB 0.316 19.398 19.000 0.138 0.000 1.052 44 A HN 1.104 nan 8.150 nan 0.000 0.493 45 G N 2.538 111.565 108.800 0.378 0.000 2.414 45 G HA2 0.432 4.391 3.960 -0.002 0.000 0.236 45 G HA3 0.432 4.391 3.960 -0.002 0.000 0.236 45 G C -2.459 172.599 174.900 0.263 0.000 1.293 45 G CA -0.609 44.725 45.100 0.390 0.000 0.869 45 G HN 0.562 nan 8.290 nan 0.000 0.556 46 P HA 0.233 nan 4.420 nan 0.000 0.274 46 P C -2.438 174.967 177.300 0.176 0.000 1.231 46 P CA -1.702 61.506 63.100 0.179 0.000 0.790 46 P CB 0.771 32.567 31.700 0.161 0.000 0.951 47 P HA -0.023 nan 4.420 nan 0.000 0.272 47 P C -0.278 177.085 177.300 0.104 0.000 1.223 47 P CA 0.509 63.674 63.100 0.108 0.000 0.784 47 P CB 0.133 31.882 31.700 0.082 0.000 0.923 48 D N -1.651 118.800 120.400 0.085 0.000 2.772 48 D HA -0.121 4.518 4.640 -0.002 0.000 0.233 48 D C 0.298 176.652 176.300 0.090 0.000 1.143 48 D CA 1.396 55.439 54.000 0.072 0.000 0.700 48 D CB -2.043 38.794 40.800 0.061 0.000 1.076 48 D HN 0.638 nan 8.370 nan 0.000 0.430 49 T N -5.242 109.377 114.554 0.110 0.000 2.887 49 T HA 0.587 4.936 4.350 -0.002 0.000 0.292 49 T C -2.392 172.314 174.700 0.011 0.000 1.087 49 T CA -1.584 60.587 62.100 0.118 0.000 1.009 49 T CB 3.006 72.041 68.868 0.279 0.000 1.203 49 T HN -0.385 nan 8.240 nan 0.000 0.518 50 P HA 0.034 nan 4.420 nan 0.000 0.225 50 P C 0.445 177.564 177.300 -0.301 0.000 1.148 50 P CA 0.912 63.823 63.100 -0.315 0.000 0.779 50 P CB -0.304 31.078 31.700 -0.531 0.000 0.780 51 Y N -0.611 119.809 120.300 0.201 0.000 2.482 51 Y HA 0.113 4.662 4.550 -0.002 0.000 0.270 51 Y C 1.198 177.263 175.900 0.275 0.000 1.152 51 Y CA -0.515 57.754 58.100 0.282 0.000 1.292 51 Y CB -0.629 37.970 38.460 0.231 0.000 1.070 51 Y HN -0.009 nan 8.280 nan 0.000 0.528 52 E N 0.942 121.301 120.200 0.265 0.000 2.529 52 E HA 0.139 4.488 4.350 -0.002 0.000 0.259 52 E C 1.294 178.003 176.600 0.183 0.000 0.966 52 E CA 1.124 57.647 56.400 0.205 0.000 0.937 52 E CB 0.120 29.898 29.700 0.131 0.000 0.923 52 E HN 0.566 nan 8.360 nan 0.000 0.468 53 G N 2.627 111.526 108.800 0.166 0.000 2.225 53 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 53 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 53 G C 0.422 175.400 174.900 0.129 0.000 0.988 53 G CA -0.012 45.165 45.100 0.129 0.000 0.625 53 G HN 0.926 nan 8.290 nan 0.000 0.527 54 G N -0.393 108.522 108.800 0.191 0.000 2.451 54 G HA2 0.638 4.597 3.960 -0.002 0.000 0.303 54 G HA3 0.638 4.597 3.960 -0.002 0.000 0.303 54 G C -0.216 174.689 174.900 0.008 0.000 1.166 54 G CA -0.669 44.475 45.100 0.074 0.000 0.884 54 G HN 0.449 nan 8.290 nan 0.000 0.514 55 R N -0.011 120.360 120.500 -0.215 0.000 2.534 55 R HA 0.326 4.665 4.340 -0.002 0.000 0.301 55 R C -1.675 174.403 176.300 -0.369 0.000 0.961 55 R CA -0.611 55.412 56.100 -0.129 0.000 0.871 55 R CB 2.129 32.408 30.300 -0.035 0.000 1.170 55 R HN 0.554 nan 8.270 nan 0.000 0.446 56 Y N 1.673 122.065 120.300 0.153 0.000 2.328 56 Y HA 0.227 4.777 4.550 0.001 0.000 0.333 56 Y C 0.289 176.227 175.900 0.064 0.000 0.958 56 Y CA -0.679 57.535 58.100 0.191 0.000 1.167 56 Y CB 1.802 40.465 38.460 0.338 0.000 1.151 56 Y HN 0.282 nan 8.280 nan 0.000 0.470 57 Q N 3.866 123.752 119.800 0.143 0.000 2.259 57 Q HA 0.640 4.979 4.340 -0.002 0.000 0.246 57 Q C -1.159 174.814 176.000 -0.046 0.000 0.920 57 Q CA -0.632 55.194 55.803 0.039 0.000 0.895 57 Q CB 1.777 30.537 28.738 0.037 0.000 1.220 57 Q HN 0.604 nan 8.270 nan 0.000 0.439 58 L N 1.210 122.362 121.223 -0.120 0.000 2.408 58 L HA 0.400 4.739 4.340 -0.002 0.000 0.268 58 L C -0.390 176.414 176.870 -0.111 0.000 0.986 58 L CA -0.623 54.089 54.840 -0.214 0.000 0.820 58 L CB 2.194 44.058 42.059 -0.324 0.000 1.303 58 L HN 0.602 nan 8.230 nan 0.000 0.411 59 E N 3.786 123.931 120.200 -0.092 0.000 2.167 59 E HA 0.477 4.826 4.350 -0.002 0.000 0.284 59 E C -1.298 175.256 176.600 -0.076 0.000 1.016 59 E CA -0.473 55.891 56.400 -0.061 0.000 0.817 59 E CB 1.026 30.704 29.700 -0.036 0.000 1.080 59 E HN 0.473 nan 8.360 nan 0.000 0.397 60 I N 5.054 125.580 120.570 -0.072 0.000 2.410 60 I HA 0.284 4.453 4.170 -0.002 0.000 0.286 60 I C -0.365 175.697 176.117 -0.091 0.000 1.009 60 I CA -0.644 60.604 61.300 -0.086 0.000 1.111 60 I CB 1.548 39.499 38.000 -0.081 0.000 1.262 60 I HN 0.282 nan 8.210 nan 0.000 0.443 61 K N 6.635 126.975 120.400 -0.101 0.000 2.274 61 K HA 0.572 4.891 4.320 -0.002 0.000 0.262 61 K C -0.919 175.594 176.600 -0.146 0.000 0.961 61 K CA -0.805 55.420 56.287 -0.104 0.000 0.833 61 K CB 2.205 34.658 32.500 -0.078 0.000 1.102 61 K HN 0.373 nan 8.250 nan 0.000 0.436 62 I N 5.602 126.073 120.570 -0.164 0.000 2.315 62 I HA 0.232 4.401 4.170 -0.002 0.000 0.291 62 I C -1.786 174.250 176.117 -0.135 0.000 1.006 62 I CA -2.854 58.298 61.300 -0.247 0.000 1.265 62 I CB 0.492 38.303 38.000 -0.316 0.000 1.387 62 I HN 0.421 nan 8.210 nan 0.000 0.475 63 P HA 0.195 nan 4.420 nan 0.000 0.276 63 P C 0.459 177.775 177.300 0.026 0.000 1.252 63 P CA -0.339 62.746 63.100 -0.025 0.000 0.802 63 P CB 1.347 33.036 31.700 -0.019 0.000 1.035 64 E N 0.320 120.539 120.200 0.031 0.000 2.267 64 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 64 E C 1.344 177.999 176.600 0.090 0.000 0.998 64 E CA 1.727 58.159 56.400 0.053 0.000 0.830 64 E CB -0.612 29.112 29.700 0.041 0.000 0.751 64 E HN 0.615 nan 8.360 nan 0.000 0.491 65 T N -2.073 112.542 114.554 0.102 0.000 3.169 65 T HA -0.018 4.331 4.350 -0.002 0.000 0.250 65 T C 0.567 175.351 174.700 0.140 0.000 1.111 65 T CA -0.418 61.772 62.100 0.151 0.000 1.010 65 T CB -0.494 68.457 68.868 0.139 0.000 0.984 65 T HN -0.048 nan 8.240 nan 0.000 0.537 66 Y N 4.118 124.388 120.300 -0.050 0.000 2.597 66 Y HA 0.237 4.787 4.550 -0.001 0.000 0.336 66 Y C -1.642 174.110 175.900 -0.248 0.000 1.216 66 Y CA -1.923 56.099 58.100 -0.131 0.000 1.463 66 Y CB 1.118 39.511 38.460 -0.111 0.000 1.303 66 Y HN 0.034 nan 8.280 nan 0.000 0.576 67 P HA 0.069 nan 4.420 nan 0.000 0.258 67 P C 0.094 177.056 177.300 -0.564 0.000 1.416 67 P CA 0.585 62.950 63.100 -1.225 0.000 0.927 67 P CB -0.332 30.752 31.700 -1.028 0.000 1.444 68 F N -0.111 119.843 119.950 0.007 0.000 2.754 68 F HA 0.177 4.703 4.527 -0.001 0.000 0.297 68 F C 0.814 176.704 175.800 0.150 0.000 1.122 68 F CA -0.197 57.877 58.000 0.123 0.000 1.400 68 F CB -0.019 39.014 39.000 0.054 0.000 1.117 68 F HN -0.062 nan 8.300 nan 0.000 0.587 69 N N 0.033 118.778 118.700 0.074 0.000 2.265 69 N HA 0.309 5.048 4.740 -0.002 0.000 0.300 69 N C -2.720 172.341 175.510 -0.748 0.000 1.148 69 N CA -1.943 51.003 53.050 -0.174 0.000 0.772 69 N CB 1.930 40.382 38.487 -0.058 0.000 1.434 69 N HN -0.313 nan 8.380 nan 0.000 0.481 70 P HA 0.171 nan 4.420 nan 0.000 0.272 70 P C -2.697 174.224 177.300 -0.631 0.000 1.230 70 P CA -0.981 61.262 63.100 -1.428 0.000 0.788 70 P CB -0.190 31.050 31.700 -0.768 0.000 0.949 71 P HA 0.111 nan 4.420 nan 0.000 0.269 71 P C -0.388 176.787 177.300 -0.209 0.000 1.215 71 P CA 0.179 63.103 63.100 -0.294 0.000 0.780 71 P CB 0.508 32.060 31.700 -0.247 0.000 0.898 72 K N 1.368 121.677 120.400 -0.150 0.000 2.248 72 K HA 0.410 4.729 4.320 -0.002 0.000 0.281 72 K C -0.569 175.980 176.600 -0.086 0.000 1.054 72 K CA -0.648 55.579 56.287 -0.100 0.000 0.903 72 K CB 0.865 33.319 32.500 -0.077 0.000 1.077 72 K HN 0.243 nan 8.250 nan 0.000 0.474 73 V N 3.643 123.517 119.914 -0.067 0.000 2.604 73 V HA 0.504 4.623 4.120 -0.002 0.000 0.305 73 V C -0.292 175.779 176.094 -0.037 0.000 1.043 73 V CA -0.984 61.274 62.300 -0.071 0.000 0.888 73 V CB 1.873 33.647 31.823 -0.082 0.000 0.995 73 V HN 0.732 nan 8.190 nan 0.000 0.429 74 R N 2.511 122.983 120.500 -0.047 0.000 2.651 74 R HA 0.544 4.883 4.340 -0.002 0.000 0.278 74 R C -1.636 174.664 176.300 0.001 0.000 1.010 74 R CA -0.713 55.405 56.100 0.029 0.000 0.896 74 R CB 1.706 32.024 30.300 0.030 0.000 1.211 74 R HN 0.565 nan 8.270 nan 0.000 0.456 75 F N 4.610 124.560 119.950 0.001 0.000 2.506 75 F HA 0.138 4.664 4.527 -0.003 0.000 0.371 75 F C 1.547 177.375 175.800 0.046 0.000 1.078 75 F CA 0.053 58.074 58.000 0.034 0.000 1.195 75 F CB 0.663 39.686 39.000 0.038 0.000 1.099 75 F HN 0.500 nan 8.300 nan 0.000 0.548 76 I N 1.060 121.721 120.570 0.152 0.000 2.277 76 I HA -0.114 4.055 4.170 -0.002 0.000 0.243 76 I C 1.076 177.290 176.117 0.160 0.000 1.094 76 I CA 0.728 62.098 61.300 0.116 0.000 1.393 76 I CB -0.276 37.760 38.000 0.060 0.000 1.078 76 I HN 0.424 nan 8.210 nan 0.000 0.417 77 T N 3.793 118.491 114.554 0.239 0.000 2.853 77 T HA 0.060 4.409 4.350 -0.002 0.000 0.298 77 T C 0.205 175.094 174.700 0.315 0.000 0.978 77 T CA -0.214 62.049 62.100 0.271 0.000 1.152 77 T CB 0.138 69.211 68.868 0.341 0.000 0.914 77 T HN 0.124 nan 8.240 nan 0.000 0.539 78 K N 2.875 123.343 120.400 0.113 0.000 2.436 78 K HA 0.410 4.729 4.320 -0.002 0.000 0.275 78 K C -0.174 176.689 176.600 0.438 0.000 0.999 78 K CA 0.008 56.349 56.287 0.090 0.000 0.980 78 K CB 0.683 32.844 32.500 -0.565 0.000 0.919 78 K HN 0.541 nan 8.250 nan 0.000 0.484 79 I N 1.230 122.071 120.570 0.452 0.000 2.827 79 I HA 0.250 4.419 4.170 -0.002 0.000 0.298 79 I C -1.702 174.496 176.117 0.134 0.000 1.235 79 I CA -0.784 60.746 61.300 0.384 0.000 1.021 79 I CB 1.784 39.722 38.000 -0.104 0.000 1.259 79 I HN 0.719 nan 8.210 nan 0.000 0.427 80 W N 7.950 129.165 121.300 -0.142 0.000 2.282 80 W HA 0.473 5.132 4.660 -0.002 0.000 0.322 80 W C -1.664 174.907 176.519 0.087 0.000 1.011 80 W CA -0.392 56.700 57.345 -0.421 0.000 1.392 80 W CB 0.770 29.701 29.460 -0.881 0.000 1.215 80 W HN 0.676 nan 8.180 nan 0.000 0.394 81 H N 5.940 124.864 119.070 -0.243 0.000 3.123 81 H HA 0.203 4.758 4.556 -0.002 0.000 0.346 81 H C -2.043 173.106 175.328 -0.298 0.000 1.138 81 H CA -1.135 54.870 56.048 -0.070 0.000 1.273 81 H CB 2.537 32.184 29.762 -0.192 0.000 1.926 81 H HN -0.029 nan 8.280 nan 0.000 0.524 82 P HA -0.100 nan 4.420 nan 0.000 0.218 82 P C -0.018 177.174 177.300 -0.180 0.000 1.148 82 P CA 1.382 64.243 63.100 -0.398 0.000 0.822 82 P CB 0.210 31.522 31.700 -0.647 0.000 0.784 83 N N -1.222 117.531 118.700 0.088 0.000 2.268 83 N HA 0.193 4.932 4.740 -0.002 0.000 0.204 83 N C 0.023 175.492 175.510 -0.069 0.000 1.124 83 N CA 0.066 53.126 53.050 0.016 0.000 0.838 83 N CB 0.044 38.557 38.487 0.043 0.000 0.994 83 N HN 0.174 nan 8.380 nan 0.000 0.489 84 I N -0.551 119.951 120.570 -0.113 0.000 2.582 84 I HA 0.195 4.364 4.170 -0.002 0.000 0.292 84 I C -0.277 175.743 176.117 -0.161 0.000 1.066 84 I CA -1.062 60.122 61.300 -0.192 0.000 1.053 84 I CB 2.079 39.822 38.000 -0.429 0.000 1.241 84 I HN -0.141 nan 8.210 nan 0.000 0.421 85 S N 2.861 118.503 115.700 -0.098 0.000 2.488 85 S HA 0.060 4.529 4.470 -0.002 0.000 0.278 85 S C 1.322 175.894 174.600 -0.047 0.000 1.259 85 S CA -0.152 58.003 58.200 -0.074 0.000 1.061 85 S CB 0.658 63.843 63.200 -0.025 0.000 0.910 85 S HN 0.765 nan 8.310 nan 0.000 0.491 86 S N 4.114 119.773 115.700 -0.068 0.000 2.507 86 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 86 S C 1.356 176.079 174.600 0.206 0.000 0.988 86 S CA 0.805 59.038 58.200 0.055 0.000 0.944 86 S CB -0.249 62.952 63.200 0.002 0.000 0.762 86 S HN 0.578 nan 8.310 nan 0.000 0.526 87 V N 1.969 121.951 119.914 0.113 0.000 2.581 87 V HA 0.030 4.149 4.120 -0.002 0.000 0.240 87 V C 2.792 178.933 176.094 0.080 0.000 1.054 87 V CA 1.629 63.995 62.300 0.110 0.000 1.076 87 V CB -0.458 31.411 31.823 0.077 0.000 0.748 87 V HN 0.785 nan 8.190 nan 0.000 0.474 88 T N -3.204 111.385 114.554 0.059 0.000 3.001 88 T HA 0.323 4.672 4.350 -0.002 0.000 0.251 88 T C 1.566 176.309 174.700 0.072 0.000 1.040 88 T CA 0.998 63.130 62.100 0.054 0.000 0.985 88 T CB 0.855 69.745 68.868 0.036 0.000 1.011 88 T HN 0.972 nan 8.240 nan 0.000 0.509 89 G N 1.662 110.511 108.800 0.082 0.000 2.162 89 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.260 89 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.260 89 G C 0.360 175.342 174.900 0.136 0.000 0.976 89 G CA 0.025 45.208 45.100 0.138 0.000 0.655 89 G HN 1.245 nan 8.290 nan 0.000 0.533 90 A N -0.371 122.489 122.820 0.066 0.000 2.462 90 A HA 0.641 4.960 4.320 -0.002 0.000 0.243 90 A C 0.436 178.044 177.584 0.040 0.000 1.076 90 A CA 0.438 52.505 52.037 0.049 0.000 0.773 90 A CB 0.292 19.304 19.000 0.019 0.000 1.010 90 A HN 0.862 nan 8.150 nan 0.000 0.493 91 I N 1.325 121.924 120.570 0.049 0.000 2.433 91 I HA 0.268 4.437 4.170 -0.002 0.000 0.292 91 I C -0.229 175.893 176.117 0.008 0.000 1.001 91 I CA -0.352 60.971 61.300 0.038 0.000 1.119 91 I CB 1.857 39.917 38.000 0.100 0.000 1.289 91 I HN 0.661 nan 8.210 nan 0.000 0.438 92 C N 8.473 127.763 119.300 -0.016 0.000 2.176 92 C HA 0.746 5.205 4.460 -0.002 0.000 0.329 92 C C -0.745 174.241 174.990 -0.008 0.000 1.113 92 C CA -0.331 58.678 59.018 -0.015 0.000 1.562 92 C CB -0.951 26.769 27.740 -0.032 0.000 2.040 92 C HN 0.651 nan 8.230 nan 0.000 0.460 93 L N 6.872 128.103 121.223 0.012 0.000 2.493 93 L HA 0.491 4.830 4.340 -0.002 0.000 0.265 93 L C 0.855 177.750 176.870 0.042 0.000 0.954 93 L CA 0.107 54.960 54.840 0.023 0.000 0.844 93 L CB 1.532 43.609 42.059 0.030 0.000 1.302 93 L HN 0.720 nan 8.230 nan 0.000 0.405 94 D N 3.878 124.303 120.400 0.041 0.000 2.149 94 D HA -0.250 4.389 4.640 -0.002 0.000 0.198 94 D C 1.624 177.980 176.300 0.094 0.000 0.990 94 D CA 2.198 56.230 54.000 0.053 0.000 0.839 94 D CB -0.491 40.331 40.800 0.037 0.000 0.948 94 D HN 0.736 nan 8.370 nan 0.000 0.460 95 I N -2.183 118.456 120.570 0.115 0.000 2.567 95 I HA -0.089 4.080 4.170 -0.002 0.000 0.257 95 I C 1.902 178.195 176.117 0.292 0.000 1.184 95 I CA 0.907 62.330 61.300 0.205 0.000 1.451 95 I CB -0.350 37.762 38.000 0.187 0.000 1.089 95 I HN -0.087 nan 8.210 nan 0.000 0.441 96 L N 0.028 121.348 121.223 0.161 0.000 2.592 96 L HA 0.211 4.550 4.340 -0.002 0.000 0.227 96 L C 1.774 178.679 176.870 0.059 0.000 1.127 96 L CA 0.354 55.248 54.840 0.091 0.000 0.884 96 L CB -0.243 41.842 42.059 0.043 0.000 1.065 96 L HN 0.267 nan 8.230 nan 0.000 0.457 97 K N -0.162 120.291 120.400 0.089 0.000 3.959 97 K HA 0.088 4.407 4.320 -0.002 0.000 0.251 97 K C 0.859 177.513 176.600 0.090 0.000 1.293 97 K CA 0.256 56.580 56.287 0.061 0.000 1.563 97 K CB 0.104 32.630 32.500 0.044 0.000 2.393 97 K HN -0.007 nan 8.250 nan 0.000 0.488 98 D N 0.230 120.680 120.400 0.085 0.000 2.389 98 D HA -0.049 4.590 4.640 -0.002 0.000 0.206 98 D C 0.897 177.258 176.300 0.102 0.000 1.055 98 D CA 0.513 54.563 54.000 0.084 0.000 0.856 98 D CB 0.347 41.178 40.800 0.052 0.000 0.957 98 D HN 0.062 nan 8.370 nan 0.000 0.509 99 Q N 0.083 119.951 119.800 0.113 0.000 2.204 99 Q HA 0.060 4.399 4.340 -0.002 0.000 0.209 99 Q C 0.018 176.095 176.000 0.128 0.000 0.861 99 Q CA -0.444 55.414 55.803 0.092 0.000 0.971 99 Q CB 0.198 28.968 28.738 0.053 0.000 1.095 99 Q HN 0.459 nan 8.270 nan 0.000 0.486 100 W N 1.365 122.675 121.300 0.016 0.000 2.193 100 W HA 0.273 4.932 4.660 -0.002 0.000 0.338 100 W C -0.869 175.657 176.519 0.013 0.000 1.310 100 W CA 0.287 57.642 57.345 0.017 0.000 1.243 100 W CB 0.578 30.055 29.460 0.028 0.000 1.165 100 W HN 0.006 nan 8.180 nan 0.000 0.566 101 A N 4.121 126.381 122.820 -0.933 0.000 2.401 101 A HA 0.621 4.940 4.320 -0.002 0.000 0.310 101 A C 0.382 177.344 177.584 -1.035 0.000 1.075 101 A CA -0.011 51.611 52.037 -0.692 0.000 0.746 101 A CB 1.466 20.227 19.000 -0.398 0.000 1.277 101 A HN 1.013 nan 8.150 nan 0.000 0.425 102 A N 1.088 123.642 122.820 -0.443 0.000 2.070 102 A HA 0.214 4.533 4.320 -0.002 0.000 0.220 102 A C 1.986 179.369 177.584 -0.334 0.000 1.159 102 A CA 2.140 54.004 52.037 -0.287 0.000 0.656 102 A CB -0.576 18.404 19.000 -0.034 0.000 0.800 102 A HN 1.820 nan 8.150 nan 0.000 0.453 103 A N -0.921 121.707 122.820 -0.320 0.000 2.168 103 A HA 0.268 4.587 4.320 -0.002 0.000 0.215 103 A C 1.222 178.639 177.584 -0.277 0.000 1.152 103 A CA 0.253 52.147 52.037 -0.237 0.000 0.716 103 A CB -0.436 18.461 19.000 -0.172 0.000 0.794 103 A HN 0.567 nan 8.150 nan 0.000 0.465 104 M N 0.354 119.652 119.600 -0.503 0.000 2.198 104 M HA 0.296 4.775 4.480 -0.002 0.000 0.315 104 M C 0.645 176.880 176.300 -0.108 0.000 1.134 104 M CA 0.483 55.518 55.300 -0.441 0.000 1.171 104 M CB 0.855 32.904 32.600 -0.919 0.000 1.413 104 M HN 0.416 nan 8.290 nan 0.000 0.467 105 T N -2.175 112.426 114.554 0.079 0.000 2.838 105 T HA 0.475 4.824 4.350 -0.002 0.000 0.292 105 T C 0.779 175.628 174.700 0.248 0.000 1.113 105 T CA -1.076 61.147 62.100 0.204 0.000 1.008 105 T CB 0.849 69.775 68.868 0.097 0.000 1.259 105 T HN 0.611 nan 8.240 nan 0.000 0.520 106 L N 0.183 121.539 121.223 0.221 0.000 2.043 106 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 106 L C 3.127 180.056 176.870 0.099 0.000 1.075 106 L CA 1.883 56.811 54.840 0.146 0.000 0.752 106 L CB -0.547 41.577 42.059 0.109 0.000 0.891 106 L HN 0.777 nan 8.230 nan 0.000 0.432 107 R N 0.182 120.728 120.500 0.076 0.000 2.083 107 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 107 R C 2.398 178.726 176.300 0.048 0.000 1.137 107 R CA 2.285 58.411 56.100 0.045 0.000 0.951 107 R CB -0.367 29.949 30.300 0.026 0.000 0.851 107 R HN 0.512 nan 8.270 nan 0.000 0.434 108 T N -2.138 112.449 114.554 0.056 0.000 2.951 108 T HA 0.000 4.349 4.350 -0.002 0.000 0.268 108 T C 1.937 176.678 174.700 0.068 0.000 1.073 108 T CA 1.027 63.152 62.100 0.042 0.000 1.134 108 T CB -0.212 68.662 68.868 0.010 0.000 0.884 108 T HN 0.065 nan 8.240 nan 0.000 0.479 109 V N 1.607 121.590 119.914 0.115 0.000 2.307 109 V HA -0.049 4.070 4.120 -0.002 0.000 0.245 109 V C 2.755 178.886 176.094 0.061 0.000 1.045 109 V CA 1.506 63.880 62.300 0.125 0.000 1.024 109 V CB -0.729 31.201 31.823 0.177 0.000 0.651 109 V HN 0.440 nan 8.190 nan 0.000 0.449 110 L N -0.777 120.472 121.223 0.044 0.000 2.046 110 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 110 L C 2.372 179.257 176.870 0.025 0.000 1.077 110 L CA 1.482 56.332 54.840 0.017 0.000 0.747 110 L CB -0.489 41.579 42.059 0.015 0.000 0.896 110 L HN 0.291 nan 8.230 nan 0.000 0.432 111 L N -1.244 119.999 121.223 0.032 0.000 2.141 111 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 111 L C 2.628 179.518 176.870 0.033 0.000 1.094 111 L CA 0.824 55.684 54.840 0.032 0.000 0.763 111 L CB -0.424 41.652 42.059 0.028 0.000 0.908 111 L HN 0.175 nan 8.230 nan 0.000 0.437 112 S N 0.015 115.736 115.700 0.036 0.000 2.402 112 S HA -0.068 4.401 4.470 -0.002 0.000 0.229 112 S C 1.971 176.588 174.600 0.029 0.000 1.021 112 S CA 0.981 59.202 58.200 0.035 0.000 0.974 112 S CB -0.167 63.060 63.200 0.045 0.000 0.800 112 S HN 0.288 nan 8.310 nan 0.000 0.484 113 L N 1.190 122.430 121.223 0.028 0.000 2.056 113 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 113 L C 2.813 179.692 176.870 0.016 0.000 1.078 113 L CA 1.234 56.091 54.840 0.028 0.000 0.749 113 L CB -0.463 41.609 42.059 0.022 0.000 0.901 113 L HN 0.356 nan 8.230 nan 0.000 0.433 114 Q N 0.023 119.840 119.800 0.027 0.000 2.084 114 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 114 Q C 2.266 178.286 176.000 0.032 0.000 0.978 114 Q CA 1.797 57.620 55.803 0.033 0.000 0.844 114 Q CB -0.062 28.709 28.738 0.056 0.000 0.898 114 Q HN 0.518 nan 8.270 nan 0.000 0.426 115 A N 0.543 123.384 122.820 0.035 0.000 1.933 115 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 115 A C 1.963 179.572 177.584 0.042 0.000 1.175 115 A CA 1.232 53.295 52.037 0.043 0.000 0.628 115 A CB -0.696 18.327 19.000 0.037 0.000 0.814 115 A HN 0.493 nan 8.150 nan 0.000 0.444 116 L N -0.051 121.177 121.223 0.009 0.000 2.079 116 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 116 L C 2.222 179.101 176.870 0.015 0.000 1.081 116 L CA 1.607 56.441 54.840 -0.010 0.000 0.752 116 L CB -0.416 41.594 42.059 -0.081 0.000 0.896 116 L HN 0.411 nan 8.230 nan 0.000 0.433 117 L N -0.626 120.539 121.223 -0.096 0.000 2.127 117 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 117 L C 2.407 179.420 176.870 0.238 0.000 1.089 117 L CA 1.252 56.035 54.840 -0.095 0.000 0.757 117 L CB -0.895 40.987 42.059 -0.295 0.000 0.899 117 L HN 0.424 nan 8.230 nan 0.000 0.434 118 A N -0.727 122.203 122.820 0.183 0.000 2.218 118 A HA 0.441 4.760 4.320 -0.002 0.000 0.209 118 A C 1.103 178.795 177.584 0.181 0.000 1.168 118 A CA 0.766 52.926 52.037 0.204 0.000 0.804 118 A CB -0.050 19.037 19.000 0.145 0.000 0.834 118 A HN 0.290 nan 8.150 nan 0.000 0.482 119 A N -0.080 122.839 122.820 0.166 0.000 3.007 119 A HA 0.654 4.973 4.320 -0.002 0.000 0.314 119 A C 0.154 177.786 177.584 0.080 0.000 1.153 119 A CA 0.171 52.276 52.037 0.113 0.000 0.780 119 A CB -0.425 18.620 19.000 0.075 0.000 1.258 119 A HN 1.058 nan 8.150 nan 0.000 0.460 120 A N 0.754 123.578 122.820 0.006 0.000 2.425 120 A HA 0.556 4.875 4.320 -0.002 0.000 0.242 120 A C 0.211 177.649 177.584 -0.243 0.000 1.077 120 A CA -0.080 51.825 52.037 -0.221 0.000 0.781 120 A CB 0.211 18.719 19.000 -0.820 0.000 1.020 120 A HN 0.760 nan 8.150 nan 0.000 0.494 121 E N 2.337 122.401 120.200 -0.227 0.000 2.376 121 E HA 0.283 4.632 4.350 -0.002 0.000 0.236 121 E C -2.247 174.194 176.600 -0.264 0.000 0.962 121 E CA -1.132 55.152 56.400 -0.193 0.000 0.768 121 E CB 1.065 30.707 29.700 -0.096 0.000 1.236 121 E HN 0.709 nan 8.360 nan 0.000 0.431 122 P HA -0.016 nan 4.420 nan 0.000 0.233 122 P C 0.369 177.557 177.300 -0.186 0.000 1.167 122 P CA 0.711 63.594 63.100 -0.360 0.000 0.770 122 P CB 0.434 31.887 31.700 -0.412 0.000 0.837 123 D N -0.379 119.944 120.400 -0.129 0.000 2.349 123 D HA -0.013 4.626 4.640 -0.002 0.000 0.215 123 D C 0.147 176.402 176.300 -0.074 0.000 1.016 123 D CA 0.862 54.813 54.000 -0.082 0.000 0.870 123 D CB -0.045 40.723 40.800 -0.054 0.000 0.917 123 D HN 0.193 nan 8.370 nan 0.000 0.524 124 D N 0.850 121.197 120.400 -0.088 0.000 2.513 124 D HA 0.172 4.811 4.640 -0.002 0.000 0.295 124 D C -2.622 173.627 176.300 -0.086 0.000 1.202 124 D CA -1.851 52.107 54.000 -0.071 0.000 0.849 124 D CB 1.359 42.128 40.800 -0.051 0.000 1.116 124 D HN -0.072 nan 8.370 nan 0.000 0.502 125 P HA 0.228 nan 4.420 nan 0.000 0.283 125 P C 0.192 177.435 177.300 -0.095 0.000 1.271 125 P CA -0.370 62.657 63.100 -0.122 0.000 0.841 125 P CB 2.072 33.681 31.700 -0.152 0.000 1.122 126 Q N -0.123 119.616 119.800 -0.102 0.000 2.349 126 Q HA 0.071 4.410 4.340 -0.002 0.000 0.209 126 Q C -0.082 175.857 176.000 -0.102 0.000 0.920 126 Q CA 1.219 56.971 55.803 -0.085 0.000 0.901 126 Q CB 0.090 28.781 28.738 -0.078 0.000 1.021 126 Q HN 0.374 nan 8.270 nan 0.000 0.519 127 D N -0.390 119.921 120.400 -0.147 0.000 2.454 127 D HA 0.318 4.957 4.640 -0.002 0.000 0.247 127 D C 0.058 176.249 176.300 -0.181 0.000 1.129 127 D CA 0.149 54.045 54.000 -0.174 0.000 0.877 127 D CB 1.436 42.080 40.800 -0.261 0.000 1.082 127 D HN 0.241 nan 8.370 nan 0.000 0.537 128 A N 3.229 125.977 122.820 -0.121 0.000 1.908 128 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 128 A C 2.146 179.674 177.584 -0.094 0.000 1.181 128 A CA 1.391 53.371 52.037 -0.096 0.000 0.627 128 A CB -0.346 18.619 19.000 -0.058 0.000 0.818 128 A HN 0.485 nan 8.150 nan 0.000 0.445 129 V N -0.407 119.452 119.914 -0.092 0.000 2.295 129 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 129 V C 2.582 178.620 176.094 -0.093 0.000 1.049 129 V CA 2.077 64.349 62.300 -0.046 0.000 1.024 129 V CB -0.836 30.991 31.823 0.007 0.000 0.648 129 V HN 0.388 nan 8.190 nan 0.000 0.447 130 V N 0.303 120.015 119.914 -0.337 0.000 2.343 130 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 130 V C 2.709 178.665 176.094 -0.229 0.000 1.051 130 V CA 1.923 63.922 62.300 -0.502 0.000 1.036 130 V CB -1.213 30.015 31.823 -0.991 0.000 0.654 130 V HN 0.551 nan 8.190 nan 0.000 0.451 131 A N 0.591 123.265 122.820 -0.243 0.000 1.902 131 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 131 A C 2.075 179.613 177.584 -0.077 0.000 1.181 131 A CA 2.413 54.322 52.037 -0.213 0.000 0.623 131 A CB -0.934 17.943 19.000 -0.204 0.000 0.818 131 A HN 0.648 nan 8.150 nan 0.000 0.443 132 N N -0.525 118.152 118.700 -0.039 0.000 2.043 132 N HA -0.263 4.476 4.740 -0.002 0.000 0.193 132 N C 1.987 177.539 175.510 0.070 0.000 1.037 132 N CA 2.146 55.205 53.050 0.016 0.000 0.851 132 N CB -0.324 38.177 38.487 0.023 0.000 1.027 132 N HN 0.636 nan 8.380 nan 0.000 0.422 133 Q N -1.301 118.575 119.800 0.127 0.000 2.050 133 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 133 Q C 1.903 178.029 176.000 0.210 0.000 0.980 133 Q CA 1.591 57.533 55.803 0.232 0.000 0.840 133 Q CB -0.341 28.653 28.738 0.426 0.000 0.898 133 Q HN 0.631 nan 8.270 nan 0.000 0.424 134 Y N 1.080 121.343 120.300 -0.061 0.000 2.151 134 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 134 Y C 1.921 177.710 175.900 -0.184 0.000 1.166 134 Y CA 2.116 59.996 58.100 -0.366 0.000 1.163 134 Y CB 0.098 38.086 38.460 -0.787 0.000 0.974 134 Y HN 0.021 nan 8.280 nan 0.000 0.511 135 K N -0.615 119.835 120.400 0.084 0.000 2.031 135 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 135 K C 2.087 178.690 176.600 0.005 0.000 1.049 135 K CA 1.736 58.048 56.287 0.042 0.000 0.939 135 K CB -0.172 32.357 32.500 0.048 0.000 0.717 135 K HN 0.392 nan 8.250 nan 0.000 0.438 136 Q N -0.112 119.708 119.800 0.033 0.000 2.269 136 Q HA 0.012 4.351 4.340 -0.002 0.000 0.201 136 Q C 0.244 176.270 176.000 0.043 0.000 0.946 136 Q CA 0.532 56.357 55.803 0.037 0.000 0.877 136 Q CB 0.399 29.167 28.738 0.050 0.000 0.963 136 Q HN 0.048 nan 8.270 nan 0.000 0.472 137 N N -0.644 118.094 118.700 0.063 0.000 2.716 137 N HA 0.155 4.894 4.740 -0.002 0.000 0.245 137 N C -2.516 173.048 175.510 0.090 0.000 1.495 137 N CA -1.612 51.485 53.050 0.079 0.000 0.759 137 N CB 0.976 39.536 38.487 0.121 0.000 1.261 137 N HN -0.206 nan 8.380 nan 0.000 0.515 138 P HA -0.196 nan 4.420 nan 0.000 0.217 138 P C 1.088 178.424 177.300 0.061 0.000 1.158 138 P CA 1.380 64.449 63.100 -0.052 0.000 0.887 138 P CB 0.540 32.172 31.700 -0.115 0.000 0.792 139 E N -1.054 119.171 120.200 0.043 0.000 2.106 139 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 139 E C 2.032 178.671 176.600 0.065 0.000 0.984 139 E CA 1.046 57.466 56.400 0.033 0.000 0.806 139 E CB -0.925 28.776 29.700 0.001 0.000 0.750 139 E HN 0.106 nan 8.360 nan 0.000 0.458 140 M N -0.791 118.884 119.600 0.125 0.000 2.175 140 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 140 M C 1.837 178.281 176.300 0.240 0.000 1.063 140 M CA 1.367 56.782 55.300 0.192 0.000 1.119 140 M CB -0.189 32.558 32.600 0.245 0.000 1.377 140 M HN 0.269 nan 8.290 nan 0.000 0.415 141 F N 1.189 121.241 119.950 0.170 0.000 2.095 141 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 141 F C 2.312 178.227 175.800 0.192 0.000 1.104 141 F CA 2.319 60.470 58.000 0.252 0.000 1.232 141 F CB -0.475 38.626 39.000 0.169 0.000 0.987 141 F HN 0.096 nan 8.300 nan 0.000 0.475 142 K N -0.303 120.112 120.400 0.024 0.000 2.063 142 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 142 K C 2.097 178.599 176.600 -0.164 0.000 1.048 142 K CA 1.721 57.947 56.287 -0.101 0.000 0.928 142 K CB -0.178 32.323 32.500 0.001 0.000 0.713 142 K HN 0.290 nan 8.250 nan 0.000 0.442 143 Q N -0.013 119.728 119.800 -0.099 0.000 2.119 143 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 143 Q C 2.154 178.169 176.000 0.025 0.000 0.972 143 Q CA 1.753 57.482 55.803 -0.124 0.000 0.847 143 Q CB -0.441 28.120 28.738 -0.295 0.000 0.903 143 Q HN 0.392 nan 8.270 nan 0.000 0.433 144 T N 1.535 116.126 114.554 0.062 0.000 2.708 144 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 144 T C 1.901 176.540 174.700 -0.103 0.000 1.037 144 T CA 1.542 63.650 62.100 0.013 0.000 1.146 144 T CB -0.308 68.410 68.868 -0.249 0.000 0.865 144 T HN 0.408 nan 8.240 nan 0.000 0.435 145 A N 1.661 124.319 122.820 -0.271 0.000 1.908 145 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 145 A C 2.299 179.884 177.584 0.001 0.000 1.181 145 A CA 1.974 53.918 52.037 -0.156 0.000 0.627 145 A CB -0.628 18.054 19.000 -0.529 0.000 0.818 145 A HN 0.433 nan 8.150 nan 0.000 0.445 146 R N -0.612 119.847 120.500 -0.069 0.000 2.081 146 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 146 R C 2.141 178.533 176.300 0.153 0.000 1.131 146 R CA 1.364 57.473 56.100 0.015 0.000 0.960 146 R CB -0.339 29.925 30.300 -0.061 0.000 0.856 146 R HN 0.479 nan 8.270 nan 0.000 0.436 147 L N 0.175 121.512 121.223 0.189 0.000 1.989 147 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 147 L C 1.611 178.688 176.870 0.344 0.000 1.071 147 L CA 2.003 57.006 54.840 0.271 0.000 0.749 147 L CB -1.019 41.252 42.059 0.353 0.000 0.890 147 L HN 0.337 nan 8.230 nan 0.000 0.431 148 W N 0.224 121.630 121.300 0.177 0.000 2.363 148 W HA -0.121 4.540 4.660 0.001 0.000 0.296 148 W C 2.796 179.527 176.519 0.354 0.000 1.212 148 W CA 1.861 59.399 57.345 0.323 0.000 1.260 148 W CB -0.914 28.811 29.460 0.442 0.000 1.131 148 W HN 0.307 nan 8.180 nan 0.000 0.530 149 A N -1.031 122.119 122.820 0.550 0.000 1.933 149 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 149 A C 1.983 179.730 177.584 0.272 0.000 1.175 149 A CA 1.932 54.244 52.037 0.458 0.000 0.628 149 A CB -1.210 18.044 19.000 0.423 0.000 0.814 149 A HN 0.531 nan 8.150 nan 0.000 0.444 150 H N -0.461 118.689 119.070 0.132 0.000 2.307 150 H HA -0.061 4.494 4.556 -0.001 0.000 0.303 150 H C 1.983 177.292 175.328 -0.032 0.000 1.073 150 H CA 1.964 58.034 56.048 0.037 0.000 1.338 150 H CB 0.067 29.835 29.762 0.011 0.000 1.389 150 H HN 0.227 nan 8.280 nan 0.000 0.503 151 V N 0.274 120.019 119.914 -0.283 0.000 2.358 151 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 151 V C 1.853 177.648 176.094 -0.499 0.000 1.047 151 V CA 1.824 63.785 62.300 -0.565 0.000 1.035 151 V CB -0.712 30.645 31.823 -0.776 0.000 0.658 151 V HN 0.455 nan 8.190 nan 0.000 0.452 152 Y N -0.972 119.302 120.300 -0.042 0.000 2.524 152 Y HA 0.431 4.980 4.550 -0.002 0.000 0.270 152 Y C 2.117 177.998 175.900 -0.032 0.000 1.094 152 Y CA 0.579 58.674 58.100 -0.008 0.000 1.276 152 Y CB 0.184 38.701 38.460 0.095 0.000 1.130 152 Y HN 0.160 nan 8.280 nan 0.000 0.536 153 A N -0.517 122.351 122.820 0.080 0.000 2.470 153 A HA 0.504 4.823 4.320 -0.002 0.000 0.251 153 A C 1.645 179.171 177.584 -0.098 0.000 1.245 153 A CA 0.501 52.453 52.037 -0.142 0.000 0.932 153 A CB -0.529 18.178 19.000 -0.487 0.000 1.037 153 A HN 0.475 nan 8.150 nan 0.000 0.522 154 G N -0.869 107.901 108.800 -0.050 0.000 2.153 154 G HA2 0.066 4.025 3.960 -0.002 0.000 0.252 154 G HA3 0.066 4.025 3.960 -0.002 0.000 0.252 154 G C 0.501 175.425 174.900 0.040 0.000 0.994 154 G CA 0.421 45.503 45.100 -0.031 0.000 0.698 154 G HN 1.633 nan 8.290 nan 0.000 0.521 155 A N 0.475 123.353 122.820 0.097 0.000 2.386 155 A HA 0.711 5.030 4.320 -0.002 0.000 0.248 155 A C 0.197 177.912 177.584 0.218 0.000 1.082 155 A CA -0.326 51.802 52.037 0.150 0.000 0.789 155 A CB 0.708 19.818 19.000 0.184 0.000 1.025 155 A HN 0.167 nan 8.150 nan 0.000 0.490 156 P HA 0.020 nan 4.420 nan 0.000 0.216 156 P C 0.605 177.896 177.300 -0.015 0.000 1.153 156 P CA 1.968 65.131 63.100 0.106 0.000 0.844 156 P CB -0.240 31.486 31.700 0.043 0.000 0.787 157 V N -0.581 119.285 119.914 -0.081 0.000 2.815 157 V HA 0.697 4.816 4.120 -0.002 0.000 0.314 157 V C 0.194 176.123 176.094 -0.275 0.000 1.064 157 V CA -0.714 61.456 62.300 -0.218 0.000 0.952 157 V CB 1.961 33.709 31.823 -0.124 0.000 1.020 157 V HN 0.272 nan 8.190 nan 0.000 0.439 158 S N 1.210 116.702 115.700 -0.346 0.000 2.611 158 S HA 0.594 5.063 4.470 -0.002 0.000 0.268 158 S C -0.275 174.169 174.600 -0.261 0.000 1.156 158 S CA 0.091 58.144 58.200 -0.245 0.000 0.817 158 S CB 0.867 63.971 63.200 -0.159 0.000 1.122 158 S HN 2.160 nan 8.310 nan 0.000 0.466 159 S N 1.438 116.946 115.700 -0.321 0.000 2.546 159 S HA 0.269 4.738 4.470 -0.002 0.000 0.290 159 S C -1.570 172.871 174.600 -0.266 0.000 1.262 159 S CA -0.696 57.246 58.200 -0.431 0.000 1.083 159 S CB 0.074 62.694 63.200 -0.967 0.000 0.859 159 S HN 0.521 nan 8.310 nan 0.000 0.495 160 P HA -0.119 nan 4.420 nan 0.000 0.217 160 P C 1.415 178.665 177.300 -0.083 0.000 1.150 160 P CA 0.869 63.896 63.100 -0.121 0.000 0.832 160 P CB 0.085 31.720 31.700 -0.107 0.000 0.787 161 E N -0.994 119.131 120.200 -0.125 0.000 2.049 161 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 161 E C 1.719 178.363 176.600 0.074 0.000 1.007 161 E CA 1.397 57.770 56.400 -0.046 0.000 0.809 161 E CB -0.482 29.159 29.700 -0.097 0.000 0.749 161 E HN 0.153 nan 8.360 nan 0.000 0.450 162 Y N 1.228 121.365 120.300 -0.273 0.000 2.145 162 Y HA -0.152 4.396 4.550 -0.002 0.000 0.286 162 Y C 2.766 178.634 175.900 -0.053 0.000 1.145 162 Y CA 1.607 59.484 58.100 -0.372 0.000 1.148 162 Y CB -1.144 36.834 38.460 -0.802 0.000 0.981 162 Y HN 0.127 nan 8.280 nan 0.000 0.507 163 T N -0.520 114.101 114.554 0.112 0.000 2.720 163 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 163 T C 2.232 176.985 174.700 0.088 0.000 1.037 163 T CA 2.146 64.301 62.100 0.091 0.000 1.144 163 T CB -0.281 68.606 68.868 0.032 0.000 0.864 163 T HN 0.183 nan 8.240 nan 0.000 0.444 164 K N 1.200 121.643 120.400 0.073 0.000 2.026 164 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 164 K C 2.255 178.912 176.600 0.094 0.000 1.048 164 K CA 1.328 57.654 56.287 0.065 0.000 0.929 164 K CB -0.443 32.085 32.500 0.046 0.000 0.713 164 K HN 0.533 nan 8.250 nan 0.000 0.439 165 K N -0.065 120.419 120.400 0.140 0.000 2.103 165 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 165 K C 2.227 178.913 176.600 0.143 0.000 1.048 165 K CA 2.012 58.396 56.287 0.162 0.000 0.930 165 K CB -0.394 32.258 32.500 0.254 0.000 0.716 165 K HN 0.307 nan 8.250 nan 0.000 0.444 166 I N 1.218 121.887 120.570 0.166 0.000 2.202 166 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 166 I C 2.156 178.317 176.117 0.073 0.000 1.091 166 I CA 1.081 62.445 61.300 0.108 0.000 1.368 166 I CB -0.141 37.922 38.000 0.104 0.000 1.058 166 I HN 0.096 nan 8.210 nan 0.000 0.410 167 E N 0.543 120.784 120.200 0.068 0.000 2.150 167 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 167 E C 1.735 178.367 176.600 0.053 0.000 0.985 167 E CA 0.843 57.272 56.400 0.048 0.000 0.814 167 E CB -0.666 29.056 29.700 0.037 0.000 0.752 167 E HN 0.413 nan 8.360 nan 0.000 0.466 168 N N 1.209 119.948 118.700 0.064 0.000 2.043 168 N HA -0.134 4.605 4.740 -0.002 0.000 0.193 168 N C 1.858 177.422 175.510 0.089 0.000 1.037 168 N CA 1.143 54.233 53.050 0.067 0.000 0.851 168 N CB -0.334 38.196 38.487 0.071 0.000 1.027 168 N HN 0.146 nan 8.380 nan 0.000 0.422 169 L N -0.420 120.872 121.223 0.115 0.000 2.156 169 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 169 L C 2.527 179.534 176.870 0.228 0.000 1.095 169 L CA 0.579 55.543 54.840 0.206 0.000 0.770 169 L CB -0.376 41.775 42.059 0.153 0.000 0.914 169 L HN 0.290 nan 8.230 nan 0.000 0.439 170 C N -0.089 119.287 119.300 0.126 0.000 2.429 170 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 170 C C 3.124 178.136 174.990 0.036 0.000 1.262 170 C CA 0.786 59.854 59.018 0.084 0.000 1.733 170 C CB -0.953 26.814 27.740 0.045 0.000 2.010 170 C HN 0.609 nan 8.230 nan 0.000 0.483 171 A N 0.316 123.154 122.820 0.029 0.000 2.019 171 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 171 A C 2.216 179.784 177.584 -0.028 0.000 1.164 171 A CA 1.777 53.814 52.037 0.001 0.000 0.644 171 A CB -0.626 18.380 19.000 0.010 0.000 0.805 171 A HN 0.598 nan 8.150 nan 0.000 0.449 172 A N -1.909 120.898 122.820 -0.021 0.000 2.239 172 A HA 0.390 4.709 4.320 -0.002 0.000 0.209 172 A C 1.729 179.130 177.584 -0.306 0.000 1.171 172 A CA 1.338 53.316 52.037 -0.100 0.000 0.768 172 A CB -0.781 18.216 19.000 -0.006 0.000 0.790 172 A HN 1.821 nan 8.150 nan 0.000 0.478 173 G N -2.581 106.067 108.800 -0.254 0.000 2.184 173 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.206 173 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.206 173 G C -0.100 174.605 174.900 -0.325 0.000 0.995 173 G CA -0.141 44.776 45.100 -0.304 0.000 0.651 173 G HN 0.263 nan 8.290 nan 0.000 0.511 174 F N 1.475 121.418 119.950 -0.011 0.000 2.375 174 F HA 0.523 5.049 4.527 -0.002 0.000 0.333 174 F C 0.811 176.601 175.800 -0.017 0.000 1.104 174 F CA -0.840 57.152 58.000 -0.014 0.000 1.149 174 F CB 0.819 39.808 39.000 -0.019 0.000 1.190 174 F HN 0.107 nan 8.300 nan 0.000 0.533 175 D N 1.635 122.155 120.400 0.199 0.000 2.450 175 D HA 0.005 4.644 4.640 -0.002 0.000 0.247 175 D C 1.475 177.818 176.300 0.071 0.000 1.162 175 D CA 0.165 54.224 54.000 0.098 0.000 0.879 175 D CB 0.709 41.556 40.800 0.079 0.000 1.163 175 D HN 0.565 nan 8.370 nan 0.000 0.472 176 R N 3.336 123.858 120.500 0.037 0.000 2.103 176 R HA -0.228 4.111 4.340 -0.002 0.000 0.242 176 R C 1.161 177.447 176.300 -0.023 0.000 1.142 176 R CA 1.522 57.623 56.100 0.002 0.000 0.960 176 R CB -0.084 30.202 30.300 -0.024 0.000 0.858 176 R HN 0.529 nan 8.270 nan 0.000 0.439 177 N N 0.539 119.240 118.700 0.003 0.000 2.120 177 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 177 N C 1.616 177.113 175.510 -0.021 0.000 1.024 177 N CA 1.518 54.571 53.050 0.005 0.000 0.852 177 N CB -0.471 38.039 38.487 0.037 0.000 1.003 177 N HN 0.344 nan 8.380 nan 0.000 0.424 178 A N 0.750 123.567 122.820 -0.005 0.000 1.908 178 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 178 A C 2.508 180.044 177.584 -0.079 0.000 1.181 178 A CA 1.466 53.489 52.037 -0.023 0.000 0.627 178 A CB -0.844 18.157 19.000 0.000 0.000 0.818 178 A HN 0.113 nan 8.150 nan 0.000 0.445 179 V N 0.077 119.944 119.914 -0.078 0.000 2.295 179 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 179 V C 2.428 178.407 176.094 -0.192 0.000 1.049 179 V CA 2.093 64.315 62.300 -0.129 0.000 1.024 179 V CB -0.668 31.125 31.823 -0.050 0.000 0.648 179 V HN 0.583 nan 8.190 nan 0.000 0.447 180 I N -0.497 119.966 120.570 -0.177 0.000 2.179 180 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 180 I C 2.384 178.377 176.117 -0.207 0.000 1.088 180 I CA 1.268 62.415 61.300 -0.255 0.000 1.357 180 I CB -0.419 37.374 38.000 -0.345 0.000 1.051 180 I HN 0.132 nan 8.210 nan 0.000 0.409 181 V N 0.922 120.798 119.914 -0.064 0.000 2.343 181 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 181 V C 2.674 178.742 176.094 -0.044 0.000 1.051 181 V CA 2.073 64.440 62.300 0.112 0.000 1.036 181 V CB -0.968 30.937 31.823 0.137 0.000 0.654 181 V HN 0.504 nan 8.190 nan 0.000 0.451 182 A N -0.438 122.295 122.820 -0.145 0.000 1.873 182 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 182 A C 2.218 179.609 177.584 -0.321 0.000 1.186 182 A CA 1.772 53.693 52.037 -0.194 0.000 0.616 182 A CB -0.558 18.308 19.000 -0.222 0.000 0.823 182 A HN 0.474 nan 8.150 nan 0.000 0.442 183 L N -0.364 120.559 121.223 -0.500 0.000 2.017 183 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 183 L C 2.891 179.010 176.870 -1.252 0.000 1.073 183 L CA 1.554 55.880 54.840 -0.857 0.000 0.745 183 L CB -0.392 40.991 42.059 -1.127 0.000 0.894 183 L HN 0.336 nan 8.230 nan 0.000 0.432 184 S N -0.772 114.248 115.700 -1.133 0.000 2.382 184 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 184 S C 2.011 176.373 174.600 -0.395 0.000 1.027 184 S CA 1.550 59.182 58.200 -0.947 0.000 0.991 184 S CB -0.123 62.612 63.200 -0.774 0.000 0.823 184 S HN 0.369 nan 8.310 nan 0.000 0.469 185 S N 0.540 116.146 115.700 -0.157 0.000 2.562 185 S HA 0.144 4.613 4.470 -0.002 0.000 0.221 185 S C 0.885 175.476 174.600 -0.015 0.000 0.975 185 S CA 0.533 58.770 58.200 0.062 0.000 0.918 185 S CB 0.114 63.371 63.200 0.095 0.000 0.772 185 S HN 0.234 nan 8.310 nan 0.000 0.531 186 K N 1.249 121.568 120.400 -0.136 0.000 2.896 186 K HA 0.360 4.679 4.320 -0.002 0.000 0.210 186 K C 0.081 176.636 176.600 -0.075 0.000 1.116 186 K CA -0.173 56.061 56.287 -0.089 0.000 1.050 186 K CB 0.360 32.793 32.500 -0.110 0.000 0.812 186 K HN 0.102 nan 8.250 nan 0.000 0.462 187 S N 0.097 115.777 115.700 -0.032 0.000 3.533 187 S HA -0.187 4.282 4.470 -0.002 0.000 0.347 187 S C -0.242 174.461 174.600 0.171 0.000 1.101 187 S CA 1.005 59.267 58.200 0.104 0.000 1.009 187 S CB -1.795 61.474 63.200 0.115 0.000 0.916 187 S HN 0.702 nan 8.310 nan 0.000 0.496 188 W N -0.999 120.230 121.300 -0.117 0.000 4.141 188 W HA -0.208 4.450 4.660 -0.003 0.000 0.336 188 W C 0.149 176.621 176.519 -0.078 0.000 1.258 188 W CA 0.660 57.902 57.345 -0.172 0.000 0.747 188 W CB -1.810 27.474 29.460 -0.294 0.000 2.338 188 W HN 0.598 nan 8.180 nan 0.000 1.410 189 D N -0.122 120.299 120.400 0.035 0.000 2.339 189 D HA 0.362 5.001 4.640 -0.002 0.000 0.241 189 D C 0.964 177.261 176.300 -0.005 0.000 1.183 189 D CA -0.010 54.011 54.000 0.036 0.000 0.859 189 D CB 1.260 42.073 40.800 0.022 0.000 1.067 189 D HN -0.111 nan 8.370 nan 0.000 0.484 190 V N 3.509 123.436 119.914 0.022 0.000 2.392 190 V HA -0.221 3.898 4.120 -0.002 0.000 0.249 190 V C 2.181 178.265 176.094 -0.016 0.000 1.059 190 V CA 2.048 64.351 62.300 0.004 0.000 1.051 190 V CB -0.657 31.188 31.823 0.038 0.000 0.658 190 V HN 0.664 nan 8.190 nan 0.000 0.455 191 E N 1.421 121.620 120.200 -0.002 0.000 2.017 191 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 191 E C 2.273 178.857 176.600 -0.027 0.000 0.997 191 E CA 2.465 58.862 56.400 -0.005 0.000 0.804 191 E CB -0.626 29.078 29.700 0.007 0.000 0.757 191 E HN 0.694 nan 8.360 nan 0.000 0.448 192 T N -1.499 113.037 114.554 -0.030 0.000 2.821 192 T HA 0.037 4.386 4.350 -0.002 0.000 0.267 192 T C 2.026 176.679 174.700 -0.079 0.000 1.046 192 T CA 1.254 63.329 62.100 -0.042 0.000 1.139 192 T CB -0.623 68.228 68.868 -0.029 0.000 0.871 192 T HN 0.263 nan 8.240 nan 0.000 0.454 193 A N 1.921 124.677 122.820 -0.107 0.000 1.877 193 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 193 A C 2.636 180.097 177.584 -0.204 0.000 1.186 193 A CA 2.130 54.067 52.037 -0.167 0.000 0.620 193 A CB -1.507 17.372 19.000 -0.203 0.000 0.822 193 A HN 0.533 nan 8.150 nan 0.000 0.443 194 T N -0.478 113.976 114.554 -0.167 0.000 2.708 194 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 194 T C 1.902 176.511 174.700 -0.151 0.000 1.037 194 T CA 1.674 63.656 62.100 -0.197 0.000 1.146 194 T CB -0.266 68.569 68.868 -0.055 0.000 0.865 194 T HN 0.594 nan 8.240 nan 0.000 0.435 195 E N 1.091 121.242 120.200 -0.082 0.000 2.097 195 E HA -0.137 4.212 4.350 -0.002 0.000 0.196 195 E C 1.968 178.525 176.600 -0.072 0.000 1.000 195 E CA 0.862 57.231 56.400 -0.052 0.000 0.804 195 E CB -0.624 29.058 29.700 -0.030 0.000 0.740 195 E HN 0.339 nan 8.360 nan 0.000 0.454 196 L N -0.014 121.148 121.223 -0.100 0.000 2.046 196 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 196 L C 2.132 178.923 176.870 -0.133 0.000 1.077 196 L CA 1.610 56.391 54.840 -0.099 0.000 0.747 196 L CB -0.442 41.556 42.059 -0.103 0.000 0.896 196 L HN 0.265 nan 8.230 nan 0.000 0.432 197 L N -1.319 119.755 121.223 -0.250 0.000 2.141 197 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 197 L C 2.295 179.071 176.870 -0.156 0.000 1.094 197 L CA 0.916 55.539 54.840 -0.362 0.000 0.763 197 L CB -0.379 41.090 42.059 -0.984 0.000 0.908 197 L HN 0.291 nan 8.230 nan 0.000 0.437 198 L N -1.540 119.641 121.223 -0.071 0.000 2.395 198 L HA -0.056 4.283 4.340 -0.002 0.000 0.218 198 L C 2.498 179.389 176.870 0.036 0.000 1.130 198 L CA 0.307 55.187 54.840 0.066 0.000 0.826 198 L CB -0.301 41.807 42.059 0.083 0.000 0.941 198 L HN 0.131 nan 8.230 nan 0.000 0.451 199 S N 0.262 115.962 115.700 -0.000 0.000 2.399 199 S HA -0.104 4.364 4.470 -0.002 0.000 0.231 199 S C 0.891 175.499 174.600 0.013 0.000 1.022 199 S CA 0.821 59.023 58.200 0.004 0.000 0.983 199 S CB -0.726 62.468 63.200 -0.010 0.000 0.803 199 S HN 0.638 nan 8.310 nan 0.000 0.480 200 N N 0.000 118.709 118.700 0.015 0.000 1.763 200 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 200 N CA 0.000 53.066 53.050 0.027 0.000 0.885 200 N CB 0.000 38.506 38.487 0.032 0.000 1.341 200 N HN 0.000 nan 8.380 nan 0.000 0.667