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 2fr6_1_C DATA FIRST_RESID 9 DATA SEQUENCE AVEPEHVQRL LLSSREAKKS AYCPYSRFPV GAALLTGDGR IFSGCNIENA DATA SEQUENCE CYPLGVCAER TAIQKAISEG YKDFRAIAIS SDLQEEFISP CGACRQVMRE DATA SEQUENCE FGTDWAVYMT KPDGTFVVRT VQELLPASFG PEDL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.702 177.584 0.197 0.000 1.274 9 A CA 0.000 52.137 52.037 0.166 0.000 0.836 9 A CB 0.000 19.077 19.000 0.128 0.000 0.831 10 V N -1.226 118.839 119.914 0.253 0.000 3.284 10 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 10 V C 0.205 176.385 176.094 0.143 0.000 1.190 10 V CA -0.954 61.452 62.300 0.177 0.000 1.038 10 V CB 1.147 33.066 31.823 0.161 0.000 1.198 10 V HN 0.856 nan 8.190 nan 0.000 0.465 11 E N 1.269 121.545 120.200 0.127 0.000 2.415 11 E HA 0.153 4.503 4.350 -0.000 0.000 0.262 11 E C -1.838 174.786 176.600 0.040 0.000 1.038 11 E CA -1.267 55.178 56.400 0.075 0.000 0.921 11 E CB 1.150 30.872 29.700 0.037 0.000 0.950 11 E HN 0.526 nan 8.360 nan 0.000 0.438 12 P HA -0.170 nan 4.420 nan 0.000 0.218 12 P C 1.123 178.409 177.300 -0.024 0.000 1.146 12 P CA 1.246 64.357 63.100 0.018 0.000 0.813 12 P CB 0.308 32.034 31.700 0.043 0.000 0.778 13 E N -1.380 118.791 120.200 -0.048 0.000 2.046 13 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 13 E C 1.796 178.348 176.600 -0.080 0.000 0.982 13 E CA 0.891 57.237 56.400 -0.089 0.000 0.800 13 E CB -0.307 29.302 29.700 -0.152 0.000 0.756 13 E HN 0.365 nan 8.360 nan 0.000 0.449 14 H N -0.936 118.093 119.070 -0.068 0.000 2.389 14 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 14 H C 2.098 177.329 175.328 -0.162 0.000 1.081 14 H CA 1.058 57.053 56.048 -0.088 0.000 1.345 14 H CB 0.414 30.142 29.762 -0.058 0.000 1.393 14 H HN 0.039 nan 8.280 nan 0.000 0.520 15 V N 0.576 120.431 119.914 -0.099 0.000 2.343 15 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 15 V C 2.382 178.323 176.094 -0.256 0.000 1.051 15 V CA 1.982 64.066 62.300 -0.360 0.000 1.036 15 V CB -0.396 31.154 31.823 -0.454 0.000 0.654 15 V HN 0.380 nan 8.190 nan 0.000 0.451 16 Q N 0.568 120.292 119.800 -0.127 0.000 2.079 16 Q HA -0.167 4.172 4.340 -0.000 0.000 0.200 16 Q C 2.270 178.229 176.000 -0.068 0.000 0.974 16 Q CA 1.777 57.535 55.803 -0.076 0.000 0.840 16 Q CB -0.296 28.419 28.738 -0.038 0.000 0.898 16 Q HN 0.541 nan 8.270 nan 0.000 0.430 17 R N -0.365 120.103 120.500 -0.054 0.000 2.081 17 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 17 R C 2.426 178.693 176.300 -0.056 0.000 1.131 17 R CA 1.463 57.540 56.100 -0.038 0.000 0.960 17 R CB -0.451 29.849 30.300 0.000 0.000 0.856 17 R HN 0.300 nan 8.270 nan 0.000 0.436 18 L N 0.362 121.534 121.223 -0.084 0.000 2.017 18 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 18 L C 2.325 179.137 176.870 -0.097 0.000 1.073 18 L CA 0.943 55.721 54.840 -0.104 0.000 0.745 18 L CB -0.384 41.571 42.059 -0.173 0.000 0.894 18 L HN 0.162 nan 8.230 nan 0.000 0.432 19 L N -0.371 120.781 121.223 -0.119 0.000 1.971 19 L HA -0.277 4.062 4.340 -0.000 0.000 0.215 19 L C 2.413 179.259 176.870 -0.040 0.000 1.072 19 L CA 1.887 56.682 54.840 -0.075 0.000 0.758 19 L CB -0.500 41.522 42.059 -0.062 0.000 0.889 19 L HN 0.120 nan 8.230 nan 0.000 0.433 20 L N -1.869 119.331 121.223 -0.038 0.000 2.079 20 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 20 L C 2.681 179.532 176.870 -0.031 0.000 1.081 20 L CA 1.408 56.230 54.840 -0.029 0.000 0.752 20 L CB -0.742 41.300 42.059 -0.028 0.000 0.896 20 L HN 0.311 nan 8.230 nan 0.000 0.433 21 S N -0.214 115.462 115.700 -0.039 0.000 2.368 21 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 21 S C 2.288 176.871 174.600 -0.028 0.000 1.029 21 S CA 1.610 59.787 58.200 -0.038 0.000 0.988 21 S CB -0.174 62.997 63.200 -0.049 0.000 0.838 21 S HN 0.618 nan 8.310 nan 0.000 0.462 22 S N 1.529 117.213 115.700 -0.026 0.000 2.368 22 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 22 S C 1.920 176.509 174.600 -0.017 0.000 1.030 22 S CA 0.816 59.007 58.200 -0.016 0.000 0.999 22 S CB -0.563 62.631 63.200 -0.009 0.000 0.844 22 S HN 0.570 nan 8.310 nan 0.000 0.459 23 R N 1.092 121.580 120.500 -0.019 0.000 2.075 23 R HA 0.001 4.340 4.340 -0.000 0.000 0.232 23 R C 2.541 178.827 176.300 -0.024 0.000 1.126 23 R CA 1.496 57.583 56.100 -0.022 0.000 0.963 23 R CB -0.348 29.942 30.300 -0.017 0.000 0.858 23 R HN 0.525 nan 8.270 nan 0.000 0.435 24 E N 1.044 121.230 120.200 -0.022 0.000 2.106 24 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 24 E C 1.790 178.380 176.600 -0.018 0.000 0.984 24 E CA 1.449 57.837 56.400 -0.021 0.000 0.806 24 E CB -0.105 29.582 29.700 -0.023 0.000 0.750 24 E HN 0.304 nan 8.360 nan 0.000 0.458 25 A N 0.989 123.799 122.820 -0.016 0.000 1.930 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 25 A C 2.153 179.731 177.584 -0.009 0.000 1.175 25 A CA 1.719 53.751 52.037 -0.008 0.000 0.627 25 A CB -0.613 18.385 19.000 -0.003 0.000 0.815 25 A HN 0.272 nan 8.150 nan 0.000 0.443 26 K N 0.228 120.616 120.400 -0.020 0.000 2.281 26 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 26 K C 1.620 178.202 176.600 -0.030 0.000 1.046 26 K CA 1.586 57.853 56.287 -0.032 0.000 0.938 26 K CB -0.140 32.328 32.500 -0.053 0.000 0.737 26 K HN 0.497 nan 8.250 nan 0.000 0.458 27 K N -0.399 119.987 120.400 -0.022 0.000 2.362 27 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 27 K C 1.505 178.102 176.600 -0.005 0.000 1.046 27 K CA 1.045 57.321 56.287 -0.018 0.000 0.952 27 K CB 0.221 32.711 32.500 -0.016 0.000 0.753 27 K HN 0.008 nan 8.250 nan 0.000 0.466 28 S N 0.718 116.421 115.700 0.005 0.000 2.575 28 S HA 0.158 4.628 4.470 -0.000 0.000 0.215 28 S C 0.446 175.074 174.600 0.046 0.000 0.966 28 S CA -0.332 57.882 58.200 0.023 0.000 0.911 28 S CB 0.308 63.520 63.200 0.021 0.000 0.780 28 S HN 0.339 nan 8.310 nan 0.000 0.514 29 A N 1.736 124.574 122.820 0.030 0.000 2.584 29 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 29 A C -0.330 177.304 177.584 0.084 0.000 1.043 29 A CA 0.466 52.530 52.037 0.045 0.000 0.756 29 A CB -0.411 18.587 19.000 -0.004 0.000 0.963 29 A HN 0.478 nan 8.150 nan 0.000 0.511 30 Y N 3.567 123.862 120.300 -0.008 0.000 2.717 30 Y HA 0.431 4.980 4.550 -0.001 0.000 0.329 30 Y C 0.279 176.173 175.900 -0.011 0.000 1.017 30 Y CA -1.227 56.865 58.100 -0.014 0.000 1.275 30 Y CB 0.773 39.236 38.460 0.004 0.000 1.109 30 Y HN 0.840 nan 8.280 nan 0.000 0.511 31 C N 5.721 124.795 119.300 -0.378 0.000 3.370 31 C HA 0.390 4.849 4.460 -0.000 0.000 0.190 31 C C -1.693 173.055 174.990 -0.404 0.000 1.647 31 C CA -1.489 57.336 59.018 -0.322 0.000 1.277 31 C CB -0.153 27.524 27.740 -0.106 0.000 2.037 31 C HN 0.635 nan 8.230 nan 0.000 0.537 32 P HA -0.097 nan 4.420 nan 0.000 0.226 32 P C 0.799 177.746 177.300 -0.588 0.000 1.153 32 P CA 1.318 64.032 63.100 -0.643 0.000 0.777 32 P CB 0.078 31.298 31.700 -0.800 0.000 0.794 33 Y N 1.042 121.238 120.300 -0.174 0.000 2.262 33 Y HA -0.055 4.495 4.550 -0.000 0.000 0.295 33 Y C 2.984 178.837 175.900 -0.079 0.000 1.121 33 Y CA 1.473 59.517 58.100 -0.094 0.000 1.144 33 Y CB -0.806 37.556 38.460 -0.165 0.000 1.043 33 Y HN 0.044 nan 8.280 nan 0.000 0.528 34 S N -0.171 115.530 115.700 0.003 0.000 2.470 34 S HA 0.045 4.515 4.470 -0.000 0.000 0.222 34 S C 0.922 175.557 174.600 0.058 0.000 1.024 34 S CA -0.069 58.144 58.200 0.022 0.000 0.931 34 S CB -0.192 63.011 63.200 0.005 0.000 0.791 34 S HN 0.364 nan 8.310 nan 0.000 0.513 35 R N -0.174 120.328 120.500 0.004 0.000 3.516 35 R HA -0.167 4.173 4.340 -0.000 0.000 0.271 35 R C -1.119 175.235 176.300 0.090 0.000 1.098 35 R CA 0.795 56.895 56.100 0.000 0.000 0.732 35 R CB -2.450 27.846 30.300 -0.007 0.000 1.152 35 R HN 0.586 nan 8.270 nan 0.000 0.455 36 F N 1.269 121.182 119.950 -0.062 0.000 2.451 36 F HA 0.410 4.937 4.527 -0.000 0.000 0.367 36 F C -2.276 173.501 175.800 -0.038 0.000 1.100 36 F CA -2.660 55.316 58.000 -0.041 0.000 1.171 36 F CB 1.158 40.139 39.000 -0.033 0.000 1.405 36 F HN -0.183 nan 8.300 nan 0.000 0.482 37 P HA 0.265 nan 4.420 nan 0.000 0.271 37 P C -1.200 175.909 177.300 -0.319 0.000 1.216 37 P CA -0.049 62.917 63.100 -0.222 0.000 0.771 37 P CB 1.450 33.045 31.700 -0.176 0.000 0.864 38 V N 2.722 122.548 119.914 -0.148 0.000 2.760 38 V HA 0.769 4.888 4.120 -0.000 0.000 0.309 38 V C 0.361 176.430 176.094 -0.040 0.000 1.077 38 V CA -0.524 61.715 62.300 -0.103 0.000 0.910 38 V CB 2.268 34.090 31.823 -0.001 0.000 1.008 38 V HN 0.726 nan 8.190 nan 0.000 0.424 39 G N 1.966 110.745 108.800 -0.034 0.000 2.519 39 G HA2 0.916 4.876 3.960 -0.000 0.000 0.307 39 G HA3 0.916 4.876 3.960 -0.000 0.000 0.307 39 G C -1.015 173.887 174.900 0.003 0.000 1.266 39 G CA -0.241 44.851 45.100 -0.013 0.000 0.970 39 G HN 1.244 nan 8.290 nan 0.000 0.481 40 A N -0.530 122.295 122.820 0.009 0.000 2.572 40 A HA 1.009 5.329 4.320 -0.000 0.000 0.295 40 A C -0.680 176.911 177.584 0.011 0.000 1.072 40 A CA -0.151 51.895 52.037 0.015 0.000 0.691 40 A CB 1.778 20.791 19.000 0.022 0.000 1.291 40 A HN 2.343 nan 8.150 nan 0.000 0.404 41 A N 0.656 123.483 122.820 0.012 0.000 2.488 41 A HA 0.690 5.010 4.320 -0.000 0.000 0.295 41 A C -1.157 176.438 177.584 0.019 0.000 1.045 41 A CA -0.390 51.651 52.037 0.006 0.000 0.703 41 A CB 0.890 19.879 19.000 -0.018 0.000 1.271 41 A HN 2.221 nan 8.150 nan 0.000 0.400 42 L N 0.480 121.719 121.223 0.026 0.000 2.333 42 L HA 0.992 5.332 4.340 -0.000 0.000 0.269 42 L C -0.950 175.943 176.870 0.038 0.000 1.010 42 L CA -0.988 53.876 54.840 0.041 0.000 0.818 42 L CB 1.448 43.480 42.059 -0.044 0.000 1.306 42 L HN 0.595 nan 8.230 nan 0.000 0.430 43 L N 1.876 123.129 121.223 0.050 0.000 2.313 43 L HA 0.751 5.091 4.340 -0.000 0.000 0.283 43 L C 0.403 177.309 176.870 0.060 0.000 1.013 43 L CA 0.297 55.132 54.840 -0.009 0.000 0.816 43 L CB 1.492 43.491 42.059 -0.101 0.000 1.236 43 L HN 1.071 nan 8.230 nan 0.000 0.419 44 T N 0.996 115.592 114.554 0.071 0.000 2.824 44 T HA 0.407 4.757 4.350 -0.000 0.000 0.277 44 T C 1.239 175.959 174.700 0.035 0.000 0.975 44 T CA -0.136 62.045 62.100 0.134 0.000 0.966 44 T CB 1.120 70.115 68.868 0.212 0.000 1.054 44 T HN 0.679 nan 8.240 nan 0.000 0.533 45 G N 0.580 109.396 108.800 0.026 0.000 2.432 45 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.219 45 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.219 45 G C 1.071 175.984 174.900 0.023 0.000 1.135 45 G CA 0.882 45.982 45.100 0.001 0.000 0.767 45 G HN 0.952 nan 8.290 nan 0.000 0.550 46 D N -0.315 120.125 120.400 0.068 0.000 2.319 46 D HA 0.198 4.837 4.640 -0.000 0.000 0.230 46 D C 1.597 177.927 176.300 0.050 0.000 1.094 46 D CA 0.607 54.651 54.000 0.074 0.000 0.856 46 D CB -0.461 40.414 40.800 0.125 0.000 0.915 46 D HN 0.490 nan 8.370 nan 0.000 0.517 47 G N 0.860 109.656 108.800 -0.007 0.000 2.176 47 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 47 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 47 G C 0.296 175.150 174.900 -0.076 0.000 0.979 47 G CA 0.087 45.155 45.100 -0.053 0.000 0.641 47 G HN 0.602 nan 8.290 nan 0.000 0.530 48 R N -0.031 120.407 120.500 -0.103 0.000 2.531 48 R HA 0.714 5.054 4.340 -0.000 0.000 0.273 48 R C 0.024 176.143 176.300 -0.302 0.000 1.070 48 R CA -0.471 55.477 56.100 -0.252 0.000 1.112 48 R CB 0.312 30.368 30.300 -0.407 0.000 1.049 48 R HN 0.239 nan 8.270 nan 0.000 0.508 49 I N 3.666 123.974 120.570 -0.438 0.000 2.474 49 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 49 I C -1.092 174.689 176.117 -0.559 0.000 1.005 49 I CA -0.661 60.438 61.300 -0.335 0.000 1.113 49 I CB 1.581 39.464 38.000 -0.195 0.000 1.289 49 I HN 0.496 nan 8.210 nan 0.000 0.436 50 F N 3.580 123.447 119.950 -0.138 0.000 2.529 50 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 50 F C 0.313 176.055 175.800 -0.096 0.000 1.118 50 F CA -0.515 57.410 58.000 -0.125 0.000 0.915 50 F CB 2.237 41.148 39.000 -0.148 0.000 1.161 50 F HN 0.405 nan 8.300 nan 0.000 0.445 51 S N 1.199 116.953 115.700 0.090 0.000 2.689 51 S HA 1.025 5.495 4.470 -0.000 0.000 0.306 51 S C -0.434 174.192 174.600 0.044 0.000 1.104 51 S CA -0.688 57.536 58.200 0.041 0.000 0.973 51 S CB 2.157 65.360 63.200 0.004 0.000 1.121 51 S HN 1.040 nan 8.310 nan 0.000 0.523 52 G N -1.015 107.800 108.800 0.026 0.000 2.623 52 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 52 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 52 G C -0.887 174.027 174.900 0.022 0.000 1.437 52 G CA -0.240 44.875 45.100 0.026 0.000 0.798 52 G HN 1.718 nan 8.290 nan 0.000 0.488 53 C N -0.126 119.192 119.300 0.030 0.000 3.171 53 C HA 0.850 5.310 4.460 -0.000 0.000 0.308 53 C C -0.173 174.846 174.990 0.049 0.000 1.334 53 C CA -1.479 57.558 59.018 0.031 0.000 1.473 53 C CB 1.346 29.104 27.740 0.030 0.000 1.866 53 C HN 0.983 nan 8.230 nan 0.000 0.465 54 N N 0.704 119.435 118.700 0.053 0.000 2.508 54 N HA 0.476 5.216 4.740 -0.000 0.000 0.264 54 N C -0.997 174.575 175.510 0.103 0.000 1.216 54 N CA -0.204 52.889 53.050 0.072 0.000 0.943 54 N CB 0.512 39.045 38.487 0.077 0.000 1.113 54 N HN 0.864 nan 8.380 nan 0.000 0.447 55 I N 0.362 121.009 120.570 0.128 0.000 2.503 55 I HA 0.164 4.333 4.170 -0.000 0.000 0.282 55 I C 0.033 176.293 176.117 0.237 0.000 1.059 55 I CA -0.554 60.878 61.300 0.220 0.000 1.081 55 I CB 1.352 39.446 38.000 0.156 0.000 1.210 55 I HN 0.430 nan 8.210 nan 0.000 0.450 56 E N 4.731 125.110 120.200 0.298 0.000 2.322 56 E HA 0.384 4.734 4.350 -0.000 0.000 0.257 56 E C -0.541 176.294 176.600 0.390 0.000 1.155 56 E CA -0.794 55.749 56.400 0.239 0.000 0.936 56 E CB 1.362 31.158 29.700 0.160 0.000 1.130 56 E HN 0.431 nan 8.360 nan 0.000 0.465 57 N N -0.968 117.874 118.700 0.236 0.000 2.277 57 N HA 0.186 4.926 4.740 -0.000 0.000 0.286 57 N C -0.073 175.374 175.510 -0.106 0.000 1.140 57 N CA -0.021 53.151 53.050 0.204 0.000 0.799 57 N CB 1.898 40.457 38.487 0.120 0.000 1.596 57 N HN 0.455 nan 8.380 nan 0.000 0.473 58 A N 1.724 124.493 122.820 -0.086 0.000 1.958 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 58 A C 1.227 178.694 177.584 -0.195 0.000 1.178 58 A CA 1.167 53.005 52.037 -0.332 0.000 0.642 58 A CB -0.603 18.397 19.000 0.000 0.000 0.816 58 A HN 0.620 nan 8.150 nan 0.000 0.453 59 C N -0.026 119.246 119.300 -0.047 0.000 2.192 59 C HA 0.522 4.982 4.460 -0.000 0.000 0.337 59 C C 1.439 176.489 174.990 0.101 0.000 1.103 59 C CA -0.939 58.080 59.018 0.000 0.000 1.581 59 C CB -2.426 25.315 27.740 0.002 0.000 2.070 59 C HN 0.633 nan 8.230 nan 0.000 0.485 60 Y N 3.628 123.834 120.300 -0.157 0.000 2.096 60 Y HA -0.224 4.326 4.550 -0.000 0.000 0.276 60 Y C -0.048 175.827 175.900 -0.042 0.000 1.209 60 Y CA 1.533 59.570 58.100 -0.105 0.000 1.137 60 Y CB -1.158 37.249 38.460 -0.088 0.000 0.956 60 Y HN 0.571 nan 8.280 nan 0.000 0.506 61 P HA -0.156 nan 4.420 nan 0.000 0.223 61 P C 0.674 178.008 177.300 0.056 0.000 1.144 61 P CA 1.352 64.496 63.100 0.074 0.000 0.783 61 P CB -0.081 31.648 31.700 0.048 0.000 0.771 62 L N -2.152 119.106 121.223 0.059 0.000 2.629 62 L HA 0.237 4.576 4.340 -0.000 0.000 0.230 62 L C 1.334 178.242 176.870 0.063 0.000 1.151 62 L CA -0.415 54.457 54.840 0.053 0.000 0.924 62 L CB -0.612 41.477 42.059 0.050 0.000 1.137 62 L HN -0.026 nan 8.230 nan 0.000 0.457 63 G N 0.025 108.861 108.800 0.059 0.000 2.580 63 G HA2 0.393 4.352 3.960 -0.000 0.000 0.278 63 G HA3 0.393 4.352 3.960 -0.000 0.000 0.278 63 G C -0.970 173.967 174.900 0.061 0.000 1.212 63 G CA -0.162 44.978 45.100 0.068 0.000 0.939 63 G HN -0.102 nan 8.290 nan 0.000 0.513 64 V N -1.200 118.755 119.914 0.069 0.000 2.925 64 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 64 V C -0.265 175.867 176.094 0.062 0.000 1.104 64 V CA -0.876 61.461 62.300 0.061 0.000 0.954 64 V CB 1.623 33.481 31.823 0.059 0.000 1.022 64 V HN 0.975 nan 8.190 nan 0.000 0.427 65 C N 3.810 123.144 119.300 0.057 0.000 2.520 65 C HA 0.588 5.048 4.460 -0.000 0.000 0.376 65 C C 2.032 177.054 174.990 0.054 0.000 1.268 65 C CA 0.287 59.340 59.018 0.059 0.000 2.414 65 C CB 0.892 28.666 27.740 0.057 0.000 2.521 65 C HN 1.118 nan 8.230 nan 0.000 0.618 66 A N 1.233 124.085 122.820 0.053 0.000 1.908 66 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 66 A C 1.882 179.485 177.584 0.032 0.000 1.181 66 A CA 1.924 53.986 52.037 0.040 0.000 0.627 66 A CB -0.517 18.503 19.000 0.034 0.000 0.818 66 A HN 0.942 nan 8.150 nan 0.000 0.445 67 E N -0.158 120.063 120.200 0.035 0.000 2.058 67 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 67 E C 2.202 178.814 176.600 0.020 0.000 0.997 67 E CA 1.594 58.010 56.400 0.026 0.000 0.801 67 E CB -0.237 29.481 29.700 0.029 0.000 0.746 67 E HN 0.596 nan 8.360 nan 0.000 0.450 68 R N -0.110 120.411 120.500 0.035 0.000 2.148 68 R HA -0.000 4.340 4.340 -0.000 0.000 0.223 68 R C 2.179 178.490 176.300 0.019 0.000 1.088 68 R CA 1.399 57.522 56.100 0.039 0.000 0.985 68 R CB -0.215 30.119 30.300 0.058 0.000 0.880 68 R HN 0.141 nan 8.270 nan 0.000 0.451 69 T N 0.854 115.420 114.554 0.021 0.000 2.777 69 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 69 T C 1.956 176.652 174.700 -0.006 0.000 1.040 69 T CA 1.344 63.454 62.100 0.016 0.000 1.141 69 T CB -0.138 68.747 68.868 0.029 0.000 0.868 69 T HN 0.353 nan 8.240 nan 0.000 0.444 70 A N 1.335 124.149 122.820 -0.010 0.000 1.858 70 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 70 A C 2.281 179.793 177.584 -0.120 0.000 1.190 70 A CA 1.239 53.261 52.037 -0.026 0.000 0.617 70 A CB -0.842 18.150 19.000 -0.014 0.000 0.827 70 A HN 0.496 nan 8.150 nan 0.000 0.443 71 I N -0.521 119.955 120.570 -0.156 0.000 2.163 71 I HA -0.349 3.820 4.170 -0.000 0.000 0.243 71 I C 2.811 178.799 176.117 -0.215 0.000 1.085 71 I CA 1.787 62.916 61.300 -0.286 0.000 1.347 71 I CB -0.488 37.414 38.000 -0.163 0.000 1.044 71 I HN 0.451 nan 8.210 nan 0.000 0.408 72 Q N 0.445 120.184 119.800 -0.102 0.000 2.124 72 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 72 Q C 2.233 178.167 176.000 -0.110 0.000 0.977 72 Q CA 1.448 57.210 55.803 -0.068 0.000 0.850 72 Q CB -0.137 28.594 28.738 -0.012 0.000 0.901 72 Q HN 0.415 nan 8.270 nan 0.000 0.429 73 K N 0.609 120.932 120.400 -0.128 0.000 2.025 73 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 73 K C 2.066 178.429 176.600 -0.395 0.000 1.049 73 K CA 1.165 57.366 56.287 -0.143 0.000 0.933 73 K CB -0.167 32.315 32.500 -0.030 0.000 0.714 73 K HN 0.153 nan 8.250 nan 0.000 0.438 74 A N 1.716 124.125 122.820 -0.685 0.000 1.865 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 74 A C 2.153 179.461 177.584 -0.461 0.000 1.191 74 A CA 1.779 53.091 52.037 -1.209 0.000 0.623 74 A CB -0.720 17.788 19.000 -0.819 0.000 0.826 74 A HN 0.385 nan 8.150 nan 0.000 0.444 75 I N 0.828 121.255 120.570 -0.238 0.000 2.208 75 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 75 I C 2.812 178.869 176.117 -0.100 0.000 1.097 75 I CA 1.697 62.912 61.300 -0.142 0.000 1.363 75 I CB -0.401 37.504 38.000 -0.159 0.000 1.051 75 I HN 0.530 nan 8.210 nan 0.000 0.413 76 S N 0.393 116.034 115.700 -0.098 0.000 2.465 76 S HA -0.162 4.307 4.470 -0.000 0.000 0.241 76 S C 1.380 175.967 174.600 -0.021 0.000 1.000 76 S CA 1.021 59.193 58.200 -0.047 0.000 0.964 76 S CB -0.425 62.754 63.200 -0.034 0.000 0.763 76 S HN 0.556 nan 8.310 nan 0.000 0.512 77 E N 0.452 120.640 120.200 -0.020 0.000 2.501 77 E HA 0.331 4.681 4.350 -0.000 0.000 0.200 77 E C 1.022 177.683 176.600 0.102 0.000 1.016 77 E CA 0.174 56.635 56.400 0.101 0.000 0.921 77 E CB 0.287 30.122 29.700 0.226 0.000 1.034 77 E HN 0.671 nan 8.360 nan 0.000 0.468 78 G N 1.282 110.065 108.800 -0.029 0.000 2.175 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 78 G C -0.329 174.371 174.900 -0.333 0.000 0.982 78 G CA -0.257 44.730 45.100 -0.189 0.000 0.641 78 G HN 0.227 nan 8.290 nan 0.000 0.527 79 Y N 0.197 120.402 120.300 -0.158 0.000 2.328 79 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 79 Y C 1.192 176.891 175.900 -0.336 0.000 1.008 79 Y CA -0.631 57.365 58.100 -0.172 0.000 1.129 79 Y CB 1.761 40.191 38.460 -0.050 0.000 1.185 79 Y HN 0.032 nan 8.280 nan 0.000 0.476 80 K N 0.687 120.818 120.400 -0.449 0.000 2.520 80 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 80 K C -0.775 175.082 176.600 -1.238 0.000 1.122 80 K CA -0.089 55.647 56.287 -0.919 0.000 1.045 80 K CB 0.781 33.025 32.500 -0.426 0.000 0.932 80 K HN 0.461 nan 8.250 nan 0.000 0.571 81 D N 0.649 120.508 120.400 -0.902 0.000 2.454 81 D HA 0.180 4.820 4.640 -0.000 0.000 0.225 81 D C -1.156 174.766 176.300 -0.629 0.000 1.081 81 D CA -0.454 53.151 54.000 -0.658 0.000 0.864 81 D CB 0.313 40.939 40.800 -0.289 0.000 1.040 81 D HN -0.184 nan 8.370 nan 0.000 0.517 82 F N 2.641 122.292 119.950 -0.499 0.000 2.443 82 F HA 0.496 5.023 4.527 -0.000 0.000 0.335 82 F C 1.594 177.093 175.800 -0.503 0.000 1.104 82 F CA -1.023 56.587 58.000 -0.650 0.000 1.013 82 F CB 1.555 39.764 39.000 -1.319 0.000 1.136 82 F HN 0.200 nan 8.300 nan 0.000 0.470 83 R N 1.477 122.000 120.500 0.039 0.000 2.167 83 R HA 0.576 4.916 4.340 -0.000 0.000 0.201 83 R C -0.064 176.467 176.300 0.386 0.000 1.024 83 R CA 0.436 56.630 56.100 0.157 0.000 1.053 83 R CB 0.364 30.708 30.300 0.073 0.000 0.987 83 R HN 0.683 nan 8.270 nan 0.000 0.493 84 A N 0.490 123.561 122.820 0.418 0.000 2.608 84 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 84 A C -1.653 176.183 177.584 0.420 0.000 1.066 84 A CA -0.584 51.745 52.037 0.487 0.000 0.676 84 A CB 1.480 20.701 19.000 0.367 0.000 1.277 84 A HN 0.127 nan 8.150 nan 0.000 0.413 85 I N 0.458 121.238 120.570 0.351 0.000 2.607 85 I HA 0.722 4.892 4.170 -0.000 0.000 0.290 85 I C -0.324 175.890 176.117 0.163 0.000 1.129 85 I CA -0.593 60.834 61.300 0.213 0.000 1.042 85 I CB 1.818 39.931 38.000 0.187 0.000 1.242 85 I HN 1.095 nan 8.210 nan 0.000 0.421 86 A N 8.012 130.887 122.820 0.090 0.000 2.337 86 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 86 A C -1.060 176.556 177.584 0.054 0.000 1.146 86 A CA -0.552 51.529 52.037 0.073 0.000 0.800 86 A CB 1.009 19.987 19.000 -0.038 0.000 1.220 86 A HN 0.632 nan 8.150 nan 0.000 0.472 87 I N 1.113 121.727 120.570 0.073 0.000 2.509 87 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 87 I C -0.113 176.044 176.117 0.066 0.000 1.020 87 I CA -0.292 61.045 61.300 0.061 0.000 1.088 87 I CB 2.353 40.395 38.000 0.069 0.000 1.267 87 I HN 0.499 nan 8.210 nan 0.000 0.430 88 S N 2.990 118.710 115.700 0.032 0.000 2.536 88 S HA 0.767 5.236 4.470 -0.000 0.000 0.287 88 S C -0.518 174.057 174.600 -0.041 0.000 1.101 88 S CA -0.666 57.542 58.200 0.014 0.000 0.950 88 S CB 2.109 65.309 63.200 0.001 0.000 1.056 88 S HN 0.824 nan 8.310 nan 0.000 0.481 89 S N 0.906 116.563 115.700 -0.071 0.000 2.840 89 S HA 0.578 5.048 4.470 -0.000 0.000 0.307 89 S C -0.956 173.528 174.600 -0.193 0.000 1.180 89 S CA -0.628 57.448 58.200 -0.207 0.000 0.846 89 S CB 0.954 64.005 63.200 -0.247 0.000 1.233 89 S HN 0.393 nan 8.310 nan 0.000 0.548 90 D N 0.382 120.603 120.400 -0.297 0.000 2.369 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.211 90 D C -0.037 176.206 176.300 -0.095 0.000 1.077 90 D CA 0.061 53.955 54.000 -0.178 0.000 0.842 90 D CB -0.127 40.558 40.800 -0.192 0.000 0.947 90 D HN 0.399 nan 8.370 nan 0.000 0.509 91 L N 1.894 123.081 121.223 -0.061 0.000 2.500 91 L HA 0.008 4.347 4.340 -0.000 0.000 0.272 91 L C 1.676 178.532 176.870 -0.024 0.000 1.149 91 L CA -0.166 54.690 54.840 0.028 0.000 0.897 91 L CB 0.932 43.060 42.059 0.115 0.000 1.178 91 L HN -0.158 nan 8.230 nan 0.000 0.473 92 Q N 2.418 122.200 119.800 -0.030 0.000 2.049 92 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 92 Q C 0.834 176.773 176.000 -0.102 0.000 0.971 92 Q CA 1.537 57.305 55.803 -0.058 0.000 0.833 92 Q CB 0.112 28.824 28.738 -0.042 0.000 0.896 92 Q HN 0.667 nan 8.270 nan 0.000 0.434 93 E N 0.446 120.591 120.200 -0.090 0.000 2.437 93 E HA 0.157 4.507 4.350 -0.000 0.000 0.195 93 E C -0.665 175.837 176.600 -0.164 0.000 1.029 93 E CA 0.014 56.334 56.400 -0.132 0.000 0.948 93 E CB 0.497 30.151 29.700 -0.078 0.000 1.082 93 E HN 0.014 nan 8.360 nan 0.000 0.456 94 E N 0.128 120.231 120.200 -0.162 0.000 2.275 94 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 94 E C -1.327 175.205 176.600 -0.114 0.000 0.882 94 E CA -0.671 55.665 56.400 -0.106 0.000 0.758 94 E CB 0.835 30.548 29.700 0.021 0.000 1.195 94 E HN -0.006 nan 8.360 nan 0.000 0.419 95 F N 2.944 122.929 119.950 0.058 0.000 2.467 95 F HA 0.229 4.756 4.527 -0.000 0.000 0.362 95 F C 0.856 176.702 175.800 0.076 0.000 1.090 95 F CA -0.642 57.400 58.000 0.070 0.000 1.202 95 F CB 0.429 39.470 39.000 0.068 0.000 1.113 95 F HN 0.359 nan 8.300 nan 0.000 0.541 96 I N 3.859 124.576 120.570 0.245 0.000 2.505 96 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 96 I C 0.194 176.410 176.117 0.166 0.000 1.104 96 I CA 0.621 62.035 61.300 0.190 0.000 1.387 96 I CB 0.164 38.255 38.000 0.151 0.000 1.404 96 I HN 0.443 nan 8.210 nan 0.000 0.528 97 S N 8.924 124.706 115.700 0.137 0.000 2.525 97 S HA 0.672 5.141 4.470 -0.000 0.000 0.290 97 S C -2.470 172.168 174.600 0.065 0.000 1.152 97 S CA -1.405 56.848 58.200 0.088 0.000 1.072 97 S CB 0.903 64.146 63.200 0.071 0.000 1.027 97 S HN 0.583 nan 8.310 nan 0.000 0.500 98 P HA 0.202 nan 4.420 nan 0.000 0.271 98 P C 0.353 177.666 177.300 0.020 0.000 1.216 98 P CA -0.500 62.613 63.100 0.023 0.000 0.776 98 P CB -0.042 31.651 31.700 -0.012 0.000 0.881 99 C N 1.021 120.338 119.300 0.028 0.000 2.639 99 C HA 0.465 4.924 4.460 -0.000 0.000 0.360 99 C C 2.359 177.358 174.990 0.014 0.000 1.351 99 C CA 0.420 59.450 59.018 0.021 0.000 2.408 99 C CB -0.510 27.245 27.740 0.024 0.000 2.517 99 C HN 0.759 nan 8.230 nan 0.000 0.696 100 G N 0.797 109.604 108.800 0.011 0.000 2.442 100 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 100 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 100 G C 1.679 176.590 174.900 0.019 0.000 1.141 100 G CA 1.225 46.331 45.100 0.010 0.000 0.763 100 G HN 1.413 nan 8.290 nan 0.000 0.554 101 A N -0.254 122.580 122.820 0.023 0.000 1.930 101 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 101 A C 2.552 180.164 177.584 0.048 0.000 1.175 101 A CA 1.701 53.758 52.037 0.034 0.000 0.627 101 A CB -0.883 18.137 19.000 0.034 0.000 0.815 101 A HN 0.417 nan 8.150 nan 0.000 0.443 102 C N -0.898 118.427 119.300 0.042 0.000 2.440 102 C HA -0.030 4.429 4.460 -0.000 0.000 0.278 102 C C 2.866 177.880 174.990 0.041 0.000 1.295 102 C CA 0.883 59.930 59.018 0.048 0.000 1.738 102 C CB -1.239 26.522 27.740 0.034 0.000 1.987 102 C HN 0.602 nan 8.230 nan 0.000 0.492 103 R N 0.348 120.856 120.500 0.015 0.000 2.081 103 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 103 R C 2.202 178.522 176.300 0.033 0.000 1.131 103 R CA 1.480 57.575 56.100 -0.010 0.000 0.960 103 R CB -0.438 29.849 30.300 -0.022 0.000 0.856 103 R HN 0.450 nan 8.270 nan 0.000 0.436 104 Q N 0.842 120.674 119.800 0.054 0.000 2.119 104 Q HA -0.084 4.255 4.340 -0.000 0.000 0.201 104 Q C 1.960 178.025 176.000 0.108 0.000 0.972 104 Q CA 1.372 57.222 55.803 0.078 0.000 0.847 104 Q CB -0.019 28.763 28.738 0.073 0.000 0.903 104 Q HN 0.121 nan 8.270 nan 0.000 0.433 105 V N 0.083 120.077 119.914 0.133 0.000 2.427 105 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 105 V C 2.193 178.495 176.094 0.347 0.000 1.051 105 V CA 1.823 64.249 62.300 0.210 0.000 1.048 105 V CB -0.467 31.481 31.823 0.208 0.000 0.666 105 V HN 0.435 nan 8.190 nan 0.000 0.456 106 M N -0.792 118.991 119.600 0.305 0.000 2.086 106 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 106 M C 2.457 179.080 176.300 0.538 0.000 1.067 106 M CA 1.718 57.309 55.300 0.485 0.000 1.116 106 M CB -0.556 32.070 32.600 0.043 0.000 1.348 106 M HN 0.140 nan 8.290 nan 0.000 0.407 107 R N 0.810 121.459 120.500 0.248 0.000 2.105 107 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 107 R C 1.743 178.116 176.300 0.120 0.000 1.135 107 R CA 1.885 58.097 56.100 0.187 0.000 0.967 107 R CB -0.422 29.930 30.300 0.087 0.000 0.861 107 R HN 0.326 nan 8.270 nan 0.000 0.442 108 E N -0.299 119.895 120.200 -0.008 0.000 2.219 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 108 E C 0.174 176.391 176.600 -0.637 0.000 0.998 108 E CA 1.287 57.457 56.400 -0.382 0.000 0.818 108 E CB -0.138 29.194 29.700 -0.614 0.000 0.741 108 E HN 0.349 nan 8.360 nan 0.000 0.477 109 F N -0.409 119.692 119.950 0.251 0.000 2.908 109 F HA 0.521 5.047 4.527 -0.000 0.000 0.328 109 F C 0.508 176.407 175.800 0.166 0.000 1.211 109 F CA 0.215 58.307 58.000 0.154 0.000 1.291 109 F CB 1.146 40.248 39.000 0.171 0.000 0.962 109 F HN 0.107 nan 8.300 nan 0.000 0.505 110 G N 0.270 109.259 108.800 0.316 0.000 2.539 110 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 110 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 110 G C 0.290 175.501 174.900 0.519 0.000 1.258 110 G CA -0.278 45.033 45.100 0.351 0.000 0.846 110 G HN 0.277 nan 8.290 nan 0.000 0.647 111 T N -3.028 111.727 114.554 0.335 0.000 2.959 111 T HA 0.269 4.618 4.350 -0.000 0.000 0.254 111 T C 0.551 175.364 174.700 0.187 0.000 1.003 111 T CA 1.101 63.319 62.100 0.197 0.000 0.950 111 T CB 0.514 69.439 68.868 0.094 0.000 1.090 111 T HN 0.329 nan 8.240 nan 0.000 0.503 112 D N 2.649 123.220 120.400 0.285 0.000 3.060 112 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 112 D C -0.359 176.149 176.300 0.346 0.000 1.274 112 D CA -0.394 53.741 54.000 0.225 0.000 0.864 112 D CB -0.275 40.617 40.800 0.153 0.000 1.073 112 D HN 0.639 nan 8.370 nan 0.000 0.473 113 W N -0.437 120.898 121.300 0.058 0.000 3.033 113 W HA 0.775 5.434 4.660 -0.001 0.000 0.336 113 W C -0.794 175.750 176.519 0.041 0.000 1.173 113 W CA -1.935 55.452 57.345 0.070 0.000 1.185 113 W CB 0.323 29.856 29.460 0.122 0.000 1.425 113 W HN -0.134 nan 8.180 nan 0.000 0.536 114 A N 1.710 124.651 122.820 0.203 0.000 2.354 114 A HA 0.623 4.943 4.320 -0.000 0.000 0.269 114 A C -0.899 176.628 177.584 -0.095 0.000 1.109 114 A CA -0.560 51.457 52.037 -0.033 0.000 0.800 114 A CB 0.900 19.866 19.000 -0.056 0.000 1.045 114 A HN 0.539 nan 8.150 nan 0.000 0.489 115 V N 3.079 122.840 119.914 -0.254 0.000 2.407 115 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 115 V C -1.300 174.656 176.094 -0.229 0.000 1.018 115 V CA -0.245 61.939 62.300 -0.193 0.000 0.842 115 V CB 0.749 32.432 31.823 -0.232 0.000 0.996 115 V HN 0.761 nan 8.190 nan 0.000 0.426 116 Y N 5.081 125.330 120.300 -0.086 0.000 2.454 116 Y HA 0.495 5.045 4.550 -0.000 0.000 0.345 116 Y C 0.575 176.469 175.900 -0.010 0.000 0.970 116 Y CA -0.376 57.665 58.100 -0.098 0.000 1.204 116 Y CB 1.129 39.444 38.460 -0.242 0.000 1.122 116 Y HN 0.518 nan 8.280 nan 0.000 0.514 117 M N 4.465 124.145 119.600 0.134 0.000 2.069 117 M HA 0.242 4.722 4.480 -0.000 0.000 0.349 117 M C 0.180 176.690 176.300 0.351 0.000 1.194 117 M CA -0.381 55.025 55.300 0.177 0.000 1.081 117 M CB 0.528 33.184 32.600 0.095 0.000 1.500 117 M HN 0.632 nan 8.290 nan 0.000 0.438 118 T N 0.716 115.484 114.554 0.357 0.000 2.923 118 T HA 0.626 4.976 4.350 -0.000 0.000 0.281 118 T C -0.207 174.690 174.700 0.329 0.000 0.995 118 T CA -0.914 61.445 62.100 0.432 0.000 0.985 118 T CB 1.977 71.018 68.868 0.287 0.000 1.114 118 T HN 0.580 nan 8.240 nan 0.000 0.548 119 K N 0.721 121.257 120.400 0.228 0.000 2.350 119 K HA 0.431 4.751 4.320 -0.000 0.000 0.241 119 K C -2.055 174.569 176.600 0.039 0.000 0.994 119 K CA -2.540 53.760 56.287 0.021 0.000 0.839 119 K CB 1.889 34.289 32.500 -0.166 0.000 1.244 119 K HN 0.241 nan 8.250 nan 0.000 0.443 120 P HA -0.190 nan 4.420 nan 0.000 0.221 120 P C 0.209 177.515 177.300 0.011 0.000 1.145 120 P CA 1.293 64.390 63.100 -0.004 0.000 0.795 120 P CB 0.111 31.795 31.700 -0.027 0.000 0.775 121 D N -2.000 118.406 120.400 0.010 0.000 2.349 121 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 121 D C 1.454 177.788 176.300 0.057 0.000 1.029 121 D CA 0.638 54.650 54.000 0.020 0.000 0.879 121 D CB -0.867 39.934 40.800 0.002 0.000 0.906 121 D HN 0.223 nan 8.370 nan 0.000 0.528 122 G N 0.083 108.942 108.800 0.098 0.000 2.195 122 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.246 122 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.246 122 G C 0.539 175.594 174.900 0.259 0.000 0.984 122 G CA 0.415 45.613 45.100 0.164 0.000 0.633 122 G HN 0.767 nan 8.290 nan 0.000 0.525 123 T N -0.253 114.414 114.554 0.188 0.000 2.898 123 T HA 0.675 5.025 4.350 -0.000 0.000 0.301 123 T C -0.020 174.926 174.700 0.411 0.000 1.049 123 T CA 0.477 62.674 62.100 0.162 0.000 1.095 123 T CB 1.600 70.552 68.868 0.140 0.000 0.976 123 T HN 1.639 nan 8.240 nan 0.000 0.539 124 F N -1.416 118.738 119.950 0.340 0.000 2.779 124 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 124 F C -1.947 173.727 175.800 -0.210 0.000 1.164 124 F CA -1.732 56.391 58.000 0.205 0.000 0.924 124 F CB 0.824 39.959 39.000 0.224 0.000 1.348 124 F HN 0.498 nan 8.300 nan 0.000 0.467 125 V N 1.987 121.834 119.914 -0.111 0.000 2.638 125 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 125 V C -1.264 174.801 176.094 -0.049 0.000 1.052 125 V CA -0.890 61.243 62.300 -0.278 0.000 0.885 125 V CB 1.752 33.178 31.823 -0.661 0.000 0.999 125 V HN 0.879 nan 8.190 nan 0.000 0.424 126 V N 6.491 126.355 119.914 -0.082 0.000 2.487 126 V HA 0.774 4.894 4.120 -0.000 0.000 0.298 126 V C -0.694 175.262 176.094 -0.231 0.000 1.028 126 V CA -0.352 61.769 62.300 -0.298 0.000 0.860 126 V CB 1.634 33.106 31.823 -0.585 0.000 0.991 126 V HN 0.888 nan 8.190 nan 0.000 0.427 127 R N 3.053 123.412 120.500 -0.235 0.000 2.808 127 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 127 R C -0.254 175.936 176.300 -0.183 0.000 0.995 127 R CA -0.403 55.597 56.100 -0.168 0.000 0.917 127 R CB 2.035 32.255 30.300 -0.133 0.000 1.217 127 R HN 0.892 nan 8.270 nan 0.000 0.471 128 T N -2.592 111.881 114.554 -0.136 0.000 2.816 128 T HA 0.160 4.510 4.350 -0.000 0.000 0.282 128 T C 1.494 176.083 174.700 -0.186 0.000 0.993 128 T CA -0.706 61.312 62.100 -0.137 0.000 0.994 128 T CB 0.739 69.569 68.868 -0.063 0.000 1.025 128 T HN 0.143 nan 8.240 nan 0.000 0.529 129 V N 1.290 121.044 119.914 -0.267 0.000 2.407 129 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 129 V C 3.004 179.019 176.094 -0.131 0.000 1.055 129 V CA 2.163 64.288 62.300 -0.291 0.000 1.049 129 V CB -1.107 30.460 31.823 -0.426 0.000 0.662 129 V HN 0.969 nan 8.190 nan 0.000 0.455 130 Q N 0.864 120.619 119.800 -0.074 0.000 2.096 130 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 130 Q C 2.011 177.988 176.000 -0.038 0.000 0.982 130 Q CA 2.137 57.922 55.803 -0.031 0.000 0.850 130 Q CB -0.340 28.395 28.738 -0.006 0.000 0.901 130 Q HN 0.727 nan 8.270 nan 0.000 0.422 131 E N -0.967 119.201 120.200 -0.054 0.000 2.274 131 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 131 E C 1.244 177.812 176.600 -0.054 0.000 0.996 131 E CA 0.470 56.840 56.400 -0.050 0.000 0.840 131 E CB 0.131 29.797 29.700 -0.058 0.000 0.772 131 E HN 0.234 nan 8.360 nan 0.000 0.491 132 L N -0.176 121.003 121.223 -0.072 0.000 2.477 132 L HA 0.120 4.460 4.340 -0.000 0.000 0.220 132 L C 0.437 177.280 176.870 -0.044 0.000 1.106 132 L CA 0.712 55.513 54.840 -0.066 0.000 0.851 132 L CB 0.356 42.358 42.059 -0.095 0.000 0.994 132 L HN 0.054 nan 8.230 nan 0.000 0.462 133 L N 1.553 122.754 121.223 -0.037 0.000 2.511 133 L HA 0.437 4.777 4.340 -0.000 0.000 0.252 133 L C -2.465 174.403 176.870 -0.002 0.000 1.542 133 L CA -1.405 53.427 54.840 -0.013 0.000 0.822 133 L CB 0.694 42.749 42.059 -0.007 0.000 1.050 133 L HN -0.143 nan 8.230 nan 0.000 0.516 134 P HA 0.155 nan 4.420 nan 0.000 0.269 134 P C 0.359 177.668 177.300 0.014 0.000 1.209 134 P CA 0.504 63.605 63.100 0.002 0.000 0.776 134 P CB 0.998 32.697 31.700 -0.002 0.000 0.876 135 A N 1.346 124.174 122.820 0.014 0.000 2.640 135 A HA -0.144 4.176 4.320 -0.000 0.000 0.300 135 A C 0.767 178.375 177.584 0.039 0.000 1.499 135 A CA 0.913 52.962 52.037 0.021 0.000 0.759 135 A CB -2.640 16.373 19.000 0.021 0.000 1.048 135 A HN 0.764 nan 8.150 nan 0.000 0.450 136 S N -0.826 114.897 115.700 0.038 0.000 2.593 136 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 136 S C -0.030 174.625 174.600 0.092 0.000 1.334 136 S CA -0.130 58.111 58.200 0.069 0.000 1.015 136 S CB 0.924 64.156 63.200 0.052 0.000 0.912 136 S HN 1.402 nan 8.310 nan 0.000 0.541 137 F N 1.475 121.421 119.950 -0.005 0.000 2.396 137 F HA 0.655 5.182 4.527 -0.000 0.000 0.343 137 F C 0.576 176.369 175.800 -0.011 0.000 1.104 137 F CA 0.580 58.576 58.000 -0.007 0.000 1.161 137 F CB 0.561 39.557 39.000 -0.007 0.000 1.146 137 F HN 0.964 nan 8.300 nan 0.000 0.522 138 G N 4.748 113.193 108.800 -0.591 0.000 2.721 138 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 138 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 138 G C -2.651 171.974 174.900 -0.459 0.000 1.383 138 G CA -1.078 43.814 45.100 -0.348 0.000 0.788 138 G HN 0.307 nan 8.290 nan 0.000 0.500 139 P HA -0.068 nan 4.420 nan 0.000 0.217 139 P C 1.399 178.576 177.300 -0.204 0.000 1.148 139 P CA 1.301 64.284 63.100 -0.196 0.000 0.828 139 P CB 0.282 31.897 31.700 -0.141 0.000 0.783 140 E N -0.645 119.429 120.200 -0.210 0.000 2.153 140 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 140 E C 1.584 178.064 176.600 -0.199 0.000 0.988 140 E CA 0.780 57.080 56.400 -0.167 0.000 0.811 140 E CB -0.482 29.137 29.700 -0.134 0.000 0.746 140 E HN 0.412 nan 8.360 nan 0.000 0.466 141 D N 0.590 120.781 120.400 -0.348 0.000 2.182 141 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 141 D C 1.016 177.213 176.300 -0.172 0.000 0.986 141 D CA 0.839 54.632 54.000 -0.344 0.000 0.847 141 D CB 0.169 40.473 40.800 -0.827 0.000 0.942 141 D HN 0.128 nan 8.370 nan 0.000 0.467 142 L N 0.000 121.127 121.223 -0.159 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 142 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502