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 3bag_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LNKAGSCKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.178 121.902 118.700 0.040 0.000 2.430 2 N HA 0.454 5.194 4.740 -0.001 0.000 0.265 2 N C -0.551 174.888 175.510 -0.118 0.000 1.100 2 N CA 0.166 53.206 53.050 -0.018 0.000 0.961 2 N CB 1.577 40.082 38.487 0.031 0.000 1.075 2 N HN 0.300 nan 8.380 nan 0.000 0.478 3 L N 3.570 124.689 121.223 -0.173 0.000 2.331 3 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 3 L C -1.889 174.920 176.870 -0.101 0.000 1.022 3 L CA -1.866 52.857 54.840 -0.195 0.000 0.812 3 L CB 1.579 43.471 42.059 -0.279 0.000 1.257 3 L HN 0.262 nan 8.230 nan 0.000 0.435 4 P HA 0.311 nan 4.420 nan 0.000 0.276 4 P C -2.614 174.644 177.300 -0.071 0.000 1.252 4 P CA -1.067 61.998 63.100 -0.059 0.000 0.802 4 P CB 0.043 31.715 31.700 -0.045 0.000 1.035 5 P HA 0.394 nan 4.420 nan 0.000 0.297 5 P C 0.148 177.390 177.300 -0.097 0.000 1.307 5 P CA 0.157 63.216 63.100 -0.069 0.000 0.773 5 P CB 0.175 31.848 31.700 -0.045 0.000 1.265 6 G N 0.150 108.888 108.800 -0.103 0.000 2.796 6 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.571 6 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.571 6 G C -0.710 174.044 174.900 -0.243 0.000 1.370 6 G CA -0.035 44.986 45.100 -0.131 0.000 0.856 6 G HN 1.085 nan 8.290 nan 0.000 0.538 7 N N -2.919 115.608 118.700 -0.289 0.000 3.479 7 N HA 0.674 5.414 4.740 -0.001 0.000 0.336 7 N C -0.161 175.025 175.510 -0.540 0.000 1.623 7 N CA -0.673 52.074 53.050 -0.505 0.000 0.759 7 N CB 0.405 38.746 38.487 -0.243 0.000 2.016 7 N HN 0.535 nan 8.380 nan 0.000 0.637 8 Y N -0.985 119.331 120.300 0.027 0.000 2.636 8 Y HA 0.490 5.040 4.550 -0.001 0.000 0.260 8 Y C 1.157 177.071 175.900 0.022 0.000 1.177 8 Y CA -0.626 57.492 58.100 0.030 0.000 1.209 8 Y CB 0.182 38.664 38.460 0.037 0.000 1.166 8 Y HN 0.416 nan 8.280 nan 0.000 0.531 9 K N 0.860 121.308 120.400 0.080 0.000 2.097 9 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 9 K C 0.431 177.063 176.600 0.053 0.000 1.049 9 K CA 1.262 57.585 56.287 0.061 0.000 0.933 9 K CB 0.168 32.683 32.500 0.024 0.000 0.717 9 K HN 0.192 nan 8.250 nan 0.000 0.442 10 K N 0.055 120.482 120.400 0.045 0.000 2.395 10 K HA 0.331 4.651 4.320 -0.001 0.000 0.245 10 K C -2.706 173.919 176.600 0.041 0.000 1.017 10 K CA -2.225 54.082 56.287 0.033 0.000 0.852 10 K CB 1.766 34.274 32.500 0.014 0.000 1.311 10 K HN -0.172 nan 8.250 nan 0.000 0.452 11 P HA 0.165 nan 4.420 nan 0.000 0.274 11 P C -1.023 176.286 177.300 0.015 0.000 1.246 11 P CA -0.240 62.869 63.100 0.016 0.000 0.795 11 P CB 0.820 32.516 31.700 -0.008 0.000 1.006 12 K N 0.503 120.913 120.400 0.017 0.000 2.495 12 K HA 0.565 4.884 4.320 -0.001 0.000 0.268 12 K C -0.481 176.133 176.600 0.023 0.000 1.008 12 K CA -0.896 55.408 56.287 0.029 0.000 0.882 12 K CB 1.510 34.048 32.500 0.062 0.000 1.443 12 K HN 0.416 nan 8.250 nan 0.000 0.447 13 L N 1.778 123.036 121.223 0.058 0.000 2.325 13 L HA 0.516 4.856 4.340 -0.001 0.000 0.278 13 L C -0.252 176.765 176.870 0.245 0.000 1.023 13 L CA -0.970 53.934 54.840 0.106 0.000 0.811 13 L CB 0.980 43.066 42.059 0.045 0.000 1.249 13 L HN 0.268 nan 8.230 nan 0.000 0.431 14 L N 3.516 124.910 121.223 0.284 0.000 2.277 14 L HA 0.338 4.677 4.340 -0.001 0.000 0.284 14 L C -0.937 176.293 176.870 0.600 0.000 1.028 14 L CA -0.488 54.556 54.840 0.340 0.000 0.835 14 L CB 0.819 42.880 42.059 0.003 0.000 1.215 14 L HN 0.460 nan 8.230 nan 0.000 0.425 15 Y N 3.713 124.276 120.300 0.438 0.000 2.326 15 Y HA 0.307 4.857 4.550 -0.001 0.000 0.337 15 Y C -0.249 175.700 175.900 0.081 0.000 1.023 15 Y CA -0.642 57.586 58.100 0.213 0.000 1.143 15 Y CB 1.390 39.915 38.460 0.109 0.000 1.183 15 Y HN 0.555 nan 8.280 nan 0.000 0.485 16 C N 5.931 124.812 119.300 -0.699 0.000 2.251 16 C HA 0.370 4.830 4.460 -0.001 0.000 0.323 16 C C 1.066 175.460 174.990 -0.992 0.000 1.241 16 C CA -0.278 58.210 59.018 -0.884 0.000 1.601 16 C CB -0.644 26.620 27.740 -0.794 0.000 2.251 16 C HN 1.046 nan 8.230 nan 0.000 0.488 17 S N 3.790 119.065 115.700 -0.709 0.000 2.507 17 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 17 S C 1.853 176.252 174.600 -0.334 0.000 0.988 17 S CA 1.084 59.014 58.200 -0.450 0.000 0.944 17 S CB -0.362 62.773 63.200 -0.110 0.000 0.762 17 S HN 0.918 nan 8.310 nan 0.000 0.526 18 N N 2.187 120.670 118.700 -0.363 0.000 2.036 18 N HA -0.118 4.622 4.740 -0.001 0.000 0.195 18 N C 1.468 176.874 175.510 -0.174 0.000 1.037 18 N CA 1.970 54.870 53.050 -0.251 0.000 0.855 18 N CB -0.576 37.754 38.487 -0.262 0.000 1.033 18 N HN 0.414 nan 8.380 nan 0.000 0.423 19 G N -3.128 105.580 108.800 -0.154 0.000 3.228 19 G HA2 0.365 4.325 3.960 -0.001 0.000 0.245 19 G HA3 0.365 4.325 3.960 -0.001 0.000 0.245 19 G C 0.446 175.124 174.900 -0.370 0.000 1.051 19 G CA 0.246 45.286 45.100 -0.100 0.000 0.809 19 G HN 0.663 nan 8.290 nan 0.000 0.531 20 G N 0.254 108.785 108.800 -0.447 0.000 2.303 20 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 20 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 20 G C -0.312 174.204 174.900 -0.640 0.000 1.106 20 G CA 0.017 44.808 45.100 -0.516 0.000 0.900 20 G HN 0.741 nan 8.290 nan 0.000 0.495 21 H N -1.522 117.243 119.070 -0.509 0.000 2.621 21 H HA 0.708 5.264 4.556 -0.000 0.000 0.360 21 H C -0.232 174.891 175.328 -0.341 0.000 1.163 21 H CA -0.784 55.066 56.048 -0.329 0.000 1.194 21 H CB 1.074 30.747 29.762 -0.147 0.000 1.649 21 H HN 0.131 nan 8.280 nan 0.000 0.532 22 F N 1.299 121.414 119.950 0.276 0.000 2.385 22 F HA 0.187 4.714 4.527 -0.001 0.000 0.336 22 F C 0.063 175.975 175.800 0.186 0.000 1.100 22 F CA -0.899 57.252 58.000 0.252 0.000 1.116 22 F CB 0.677 39.800 39.000 0.206 0.000 1.166 22 F HN 0.274 nan 8.300 nan 0.000 0.511 23 L N 4.160 125.592 121.223 0.348 0.000 2.455 23 L HA 0.286 4.626 4.340 -0.001 0.000 0.272 23 L C -0.103 176.842 176.870 0.126 0.000 1.174 23 L CA 0.296 55.236 54.840 0.167 0.000 0.869 23 L CB 0.131 42.186 42.059 -0.007 0.000 1.130 23 L HN 0.683 nan 8.230 nan 0.000 0.474 24 R N 5.299 125.850 120.500 0.085 0.000 2.575 24 R HA 0.594 4.934 4.340 -0.001 0.000 0.293 24 R C -1.477 174.840 176.300 0.028 0.000 0.983 24 R CA -0.612 55.537 56.100 0.081 0.000 0.887 24 R CB 1.068 31.436 30.300 0.113 0.000 1.184 24 R HN 0.732 nan 8.270 nan 0.000 0.445 25 I N 6.440 127.023 120.570 0.020 0.000 2.359 25 I HA 0.234 4.404 4.170 -0.001 0.000 0.284 25 I C -0.076 175.999 176.117 -0.070 0.000 1.018 25 I CA -0.628 60.658 61.300 -0.023 0.000 1.173 25 I CB 1.346 39.322 38.000 -0.040 0.000 1.326 25 I HN 0.451 nan 8.210 nan 0.000 0.462 26 L N 7.703 128.853 121.223 -0.122 0.000 2.452 26 L HA 0.186 4.525 4.340 -0.001 0.000 0.267 26 L C -1.198 175.512 176.870 -0.267 0.000 1.188 26 L CA -1.316 53.351 54.840 -0.290 0.000 0.821 26 L CB 0.453 42.404 42.059 -0.181 0.000 1.102 26 L HN 0.312 nan 8.230 nan 0.000 0.470 27 P HA -0.192 nan 4.420 nan 0.000 0.217 27 P C 0.496 177.744 177.300 -0.087 0.000 1.148 27 P CA 1.173 64.163 63.100 -0.183 0.000 0.828 27 P CB -0.011 31.595 31.700 -0.157 0.000 0.783 28 D N -1.997 118.354 120.400 -0.082 0.000 2.324 28 D HA 0.094 4.734 4.640 -0.001 0.000 0.235 28 D C 1.381 177.677 176.300 -0.006 0.000 1.095 28 D CA 0.443 54.423 54.000 -0.034 0.000 0.871 28 D CB -1.004 39.778 40.800 -0.030 0.000 0.906 28 D HN 0.240 nan 8.370 nan 0.000 0.522 29 G N -0.706 108.093 108.800 -0.002 0.000 2.199 29 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 29 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 29 G C 0.499 175.436 174.900 0.061 0.000 0.982 29 G CA 0.304 45.436 45.100 0.054 0.000 0.632 29 G HN 0.480 nan 8.290 nan 0.000 0.529 30 T N 0.711 115.274 114.554 0.016 0.000 2.918 30 T HA 0.497 4.847 4.350 -0.001 0.000 0.302 30 T C 0.212 174.916 174.700 0.006 0.000 1.045 30 T CA 0.412 62.521 62.100 0.015 0.000 1.114 30 T CB 2.111 70.973 68.868 -0.009 0.000 0.965 30 T HN 0.623 nan 8.240 nan 0.000 0.540 31 V N 4.328 124.251 119.914 0.015 0.000 2.588 31 V HA 0.600 4.720 4.120 -0.001 0.000 0.304 31 V C -0.524 175.567 176.094 -0.005 0.000 1.042 31 V CA -0.835 61.466 62.300 0.001 0.000 0.877 31 V CB 1.919 33.743 31.823 0.000 0.000 0.996 31 V HN 1.097 nan 8.190 nan 0.000 0.425 32 D N 2.906 123.303 120.400 -0.006 0.000 3.103 32 D HA 0.624 5.264 4.640 -0.001 0.000 0.337 32 D C -0.191 176.105 176.300 -0.007 0.000 1.356 32 D CA -0.192 53.795 54.000 -0.022 0.000 0.951 32 D CB 1.453 42.235 40.800 -0.029 0.000 1.438 32 D HN 0.736 nan 8.370 nan 0.000 0.562 33 G N -1.737 107.029 108.800 -0.057 0.000 2.519 33 G HA2 0.562 4.521 3.960 -0.001 0.000 0.307 33 G HA3 0.562 4.521 3.960 -0.001 0.000 0.307 33 G C -1.287 173.658 174.900 0.075 0.000 1.266 33 G CA -0.514 44.578 45.100 -0.014 0.000 0.970 33 G HN 0.527 nan 8.290 nan 0.000 0.481 34 T N -0.701 114.014 114.554 0.268 0.000 2.916 34 T HA 0.420 4.770 4.350 -0.001 0.000 0.305 34 T C 0.583 175.520 174.700 0.394 0.000 1.119 34 T CA -0.703 61.598 62.100 0.334 0.000 1.008 34 T CB 1.483 70.500 68.868 0.249 0.000 1.129 34 T HN 0.401 nan 8.240 nan 0.000 0.480 35 R N 1.349 122.019 120.500 0.284 0.000 2.317 35 R HA 0.129 4.468 4.340 -0.001 0.000 0.208 35 R C -0.239 176.257 176.300 0.327 0.000 0.914 35 R CA -0.205 56.005 56.100 0.183 0.000 1.060 35 R CB 0.117 30.421 30.300 0.007 0.000 1.015 35 R HN 0.492 nan 8.270 nan 0.000 0.498 36 D N 1.734 122.314 120.400 0.299 0.000 2.359 36 D HA -0.001 4.639 4.640 -0.001 0.000 0.250 36 D C 1.030 177.433 176.300 0.171 0.000 1.264 36 D CA 0.001 54.124 54.000 0.205 0.000 0.911 36 D CB 0.594 41.471 40.800 0.129 0.000 1.056 36 D HN -0.174 nan 8.370 nan 0.000 0.499 37 R N 2.162 122.745 120.500 0.140 0.000 2.241 37 R HA -0.103 4.237 4.340 -0.001 0.000 0.224 37 R C 1.376 177.572 176.300 -0.172 0.000 1.101 37 R CA 0.982 56.987 56.100 -0.158 0.000 0.995 37 R CB -0.089 30.167 30.300 -0.074 0.000 0.870 37 R HN 0.499 nan 8.270 nan 0.000 0.463 38 S N -0.401 115.260 115.700 -0.066 0.000 2.593 38 S HA -0.025 4.445 4.470 -0.001 0.000 0.217 38 S C 0.554 175.109 174.600 -0.075 0.000 0.966 38 S CA -0.380 57.778 58.200 -0.070 0.000 0.914 38 S CB -0.006 63.173 63.200 -0.034 0.000 0.776 38 S HN 0.141 nan 8.310 nan 0.000 0.523 39 D N 1.580 121.944 120.400 -0.060 0.000 2.455 39 D HA -0.001 4.638 4.640 -0.001 0.000 0.241 39 D C 0.461 176.684 176.300 -0.128 0.000 1.138 39 D CA 0.196 54.167 54.000 -0.048 0.000 0.877 39 D CB 0.783 41.603 40.800 0.032 0.000 1.187 39 D HN 0.237 nan 8.370 nan 0.000 0.451 40 Q N 2.175 121.838 119.800 -0.229 0.000 2.403 40 Q HA -0.043 4.297 4.340 -0.001 0.000 0.203 40 Q C 0.342 176.058 176.000 -0.472 0.000 0.932 40 Q CA 0.585 56.172 55.803 -0.359 0.000 0.945 40 Q CB 0.035 28.515 28.738 -0.430 0.000 1.045 40 Q HN 0.587 nan 8.270 nan 0.000 0.511 41 H N -0.592 118.462 119.070 -0.027 0.000 2.528 41 H HA 0.200 4.756 4.556 -0.001 0.000 0.282 41 H C 1.461 176.775 175.328 -0.024 0.000 1.097 41 H CA -0.091 55.942 56.048 -0.025 0.000 1.121 41 H CB 0.332 30.087 29.762 -0.011 0.000 1.590 41 H HN 0.174 nan 8.280 nan 0.000 0.553 42 I N -2.172 118.411 120.570 0.022 0.000 3.956 42 I HA 0.204 4.374 4.170 -0.001 0.000 0.333 42 I C -0.310 175.785 176.117 -0.035 0.000 1.302 42 I CA -0.315 60.994 61.300 0.015 0.000 1.122 42 I CB 0.331 38.327 38.000 -0.008 0.000 1.013 42 I HN -0.118 nan 8.210 nan 0.000 0.405 43 Q N 2.844 122.609 119.800 -0.059 0.000 2.307 43 Q HA 0.607 4.946 4.340 -0.001 0.000 0.259 43 Q C -0.954 175.016 176.000 -0.050 0.000 0.998 43 Q CA 0.537 56.302 55.803 -0.064 0.000 0.923 43 Q CB 1.459 30.151 28.738 -0.076 0.000 1.196 43 Q HN 0.440 nan 8.270 nan 0.000 0.416 44 L N 1.980 123.176 121.223 -0.046 0.000 2.362 44 L HA 0.551 4.891 4.340 -0.001 0.000 0.271 44 L C -0.442 176.404 176.870 -0.039 0.000 1.002 44 L CA -1.215 53.590 54.840 -0.060 0.000 0.818 44 L CB 1.978 43.986 42.059 -0.084 0.000 1.298 44 L HN 0.430 nan 8.230 nan 0.000 0.420 45 Q N 2.502 122.273 119.800 -0.049 0.000 2.341 45 Q HA 0.590 4.930 4.340 -0.001 0.000 0.268 45 Q C -1.629 174.369 176.000 -0.002 0.000 1.013 45 Q CA -0.333 55.463 55.803 -0.012 0.000 0.798 45 Q CB 1.636 30.360 28.738 -0.024 0.000 1.253 45 Q HN 0.436 nan 8.270 nan 0.000 0.457 46 L N 2.365 123.623 121.223 0.058 0.000 2.360 46 L HA 0.774 5.113 4.340 -0.001 0.000 0.271 46 L C -0.348 176.476 176.870 -0.076 0.000 1.057 46 L CA -0.025 54.837 54.840 0.036 0.000 0.803 46 L CB 1.960 44.119 42.059 0.166 0.000 1.207 46 L HN 0.865 nan 8.230 nan 0.000 0.445 47 S N 0.408 115.942 115.700 -0.278 0.000 2.541 47 S HA 0.887 5.356 4.470 -0.001 0.000 0.271 47 S C -0.918 173.328 174.600 -0.590 0.000 1.133 47 S CA -0.814 57.145 58.200 -0.401 0.000 0.876 47 S CB 1.615 64.779 63.200 -0.059 0.000 1.105 47 S HN 0.776 nan 8.310 nan 0.000 0.470 48 A N 1.559 124.002 122.820 -0.628 0.000 2.289 48 A HA 0.657 4.977 4.320 -0.001 0.000 0.298 48 A C 0.742 178.192 177.584 -0.222 0.000 1.208 48 A CA -0.522 51.278 52.037 -0.394 0.000 0.845 48 A CB 0.212 19.113 19.000 -0.165 0.000 1.125 48 A HN 0.816 nan 8.150 nan 0.000 0.517 49 E N 1.099 121.146 120.200 -0.255 0.000 2.166 49 E HA 0.140 4.490 4.350 -0.001 0.000 0.192 49 E C 0.157 176.688 176.600 -0.116 0.000 0.967 49 E CA 0.867 57.127 56.400 -0.233 0.000 0.840 49 E CB 0.332 29.783 29.700 -0.415 0.000 0.795 49 E HN 0.522 nan 8.360 nan 0.000 0.470 50 S N -0.809 114.845 115.700 -0.078 0.000 2.638 50 S HA 0.383 4.853 4.470 -0.001 0.000 0.274 50 S C -0.716 173.912 174.600 0.046 0.000 1.157 50 S CA -0.750 57.447 58.200 -0.006 0.000 0.826 50 S CB 2.238 65.438 63.200 -0.001 0.000 1.139 50 S HN -0.133 nan 8.310 nan 0.000 0.474 51 V N 2.290 122.269 119.914 0.108 0.000 2.540 51 V HA 0.382 4.501 4.120 -0.001 0.000 0.297 51 V C 1.456 177.660 176.094 0.182 0.000 1.024 51 V CA 1.694 64.090 62.300 0.161 0.000 1.105 51 V CB -0.059 31.904 31.823 0.235 0.000 0.938 51 V HN 1.372 nan 8.190 nan 0.000 0.482 52 G N 4.059 112.913 108.800 0.090 0.000 2.179 52 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 52 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 52 G C 0.018 174.964 174.900 0.077 0.000 0.977 52 G CA 0.194 45.308 45.100 0.024 0.000 0.641 52 G HN 0.674 nan 8.290 nan 0.000 0.533 53 E N -0.045 120.190 120.200 0.057 0.000 2.176 53 E HA 0.570 4.919 4.350 -0.001 0.000 0.267 53 E C 0.056 176.618 176.600 -0.062 0.000 0.893 53 E CA -0.427 55.981 56.400 0.013 0.000 0.761 53 E CB 2.604 32.282 29.700 -0.036 0.000 1.133 53 E HN 0.755 nan 8.360 nan 0.000 0.409 54 V N 0.106 120.018 119.914 -0.002 0.000 3.102 54 V HA 0.558 4.678 4.120 -0.001 0.000 0.312 54 V C -1.331 174.788 176.094 0.042 0.000 1.135 54 V CA -0.885 61.376 62.300 -0.065 0.000 1.022 54 V CB 1.318 33.166 31.823 0.042 0.000 1.056 54 V HN 0.466 nan 8.190 nan 0.000 0.436 55 Y N 1.504 121.839 120.300 0.059 0.000 2.420 55 Y HA 0.762 5.312 4.550 -0.001 0.000 0.334 55 Y C 0.117 176.050 175.900 0.055 0.000 1.094 55 Y CA -1.733 56.455 58.100 0.146 0.000 1.126 55 Y CB 1.813 40.399 38.460 0.211 0.000 1.217 55 Y HN 0.585 nan 8.280 nan 0.000 0.462 56 I N 3.364 124.071 120.570 0.227 0.000 2.411 56 I HA 0.331 4.501 4.170 -0.001 0.000 0.284 56 I C -0.658 175.414 176.117 -0.074 0.000 1.012 56 I CA -0.678 60.606 61.300 -0.027 0.000 1.119 56 I CB 1.411 39.272 38.000 -0.232 0.000 1.261 56 I HN 0.410 nan 8.210 nan 0.000 0.448 57 K N 4.516 124.830 120.400 -0.143 0.000 2.316 57 K HA 0.466 4.785 4.320 -0.001 0.000 0.251 57 K C -0.331 176.148 176.600 -0.200 0.000 0.934 57 K CA -0.510 55.605 56.287 -0.286 0.000 0.802 57 K CB 1.956 34.157 32.500 -0.498 0.000 1.171 57 K HN 0.459 nan 8.250 nan 0.000 0.426 58 S N 2.018 117.604 115.700 -0.190 0.000 2.498 58 S HA -0.009 4.460 4.470 -0.001 0.000 0.281 58 S C 1.102 175.641 174.600 -0.103 0.000 1.265 58 S CA 0.090 58.227 58.200 -0.106 0.000 1.071 58 S CB 0.345 63.506 63.200 -0.065 0.000 0.894 58 S HN 0.746 nan 8.310 nan 0.000 0.491 59 T N 2.080 116.590 114.554 -0.073 0.000 2.951 59 T HA -0.033 4.317 4.350 -0.001 0.000 0.268 59 T C 1.421 176.093 174.700 -0.047 0.000 1.073 59 T CA 1.065 63.126 62.100 -0.065 0.000 1.134 59 T CB -0.266 68.570 68.868 -0.054 0.000 0.884 59 T HN 0.643 nan 8.240 nan 0.000 0.479 60 E N 1.983 122.167 120.200 -0.026 0.000 2.112 60 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 60 E C 2.151 178.767 176.600 0.025 0.000 0.979 60 E CA 1.617 58.015 56.400 -0.004 0.000 0.814 60 E CB -0.268 29.434 29.700 0.002 0.000 0.762 60 E HN 0.746 nan 8.360 nan 0.000 0.460 61 T N -5.052 109.517 114.554 0.025 0.000 2.975 61 T HA 0.357 4.706 4.350 -0.001 0.000 0.257 61 T C 1.520 176.202 174.700 -0.031 0.000 1.003 61 T CA 0.447 62.554 62.100 0.013 0.000 0.932 61 T CB 0.593 69.474 68.868 0.021 0.000 1.087 61 T HN 0.276 nan 8.240 nan 0.000 0.512 62 G N 1.446 110.198 108.800 -0.080 0.000 2.179 62 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 62 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 62 G C -0.063 174.704 174.900 -0.221 0.000 0.977 62 G CA 0.190 45.203 45.100 -0.145 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.651 119.062 119.800 -0.145 0.000 2.394 63 Q HA 0.515 4.855 4.340 -0.001 0.000 0.248 63 Q C -0.488 175.375 176.000 -0.228 0.000 0.992 63 Q CA -0.110 55.636 55.803 -0.096 0.000 0.888 63 Q CB 0.566 29.286 28.738 -0.030 0.000 1.257 63 Q HN 0.423 nan 8.270 nan 0.000 0.462 64 Y N 0.688 120.919 120.300 -0.115 0.000 2.342 64 Y HA 0.267 4.817 4.550 -0.001 0.000 0.334 64 Y C -0.078 175.736 175.900 -0.144 0.000 1.067 64 Y CA -0.902 57.114 58.100 -0.141 0.000 1.128 64 Y CB 0.795 39.124 38.460 -0.218 0.000 1.200 64 Y HN 0.492 nan 8.280 nan 0.000 0.464 65 L N 3.190 124.432 121.223 0.033 0.000 2.416 65 L HA 0.614 4.954 4.340 -0.001 0.000 0.272 65 L C -0.251 176.678 176.870 0.099 0.000 1.161 65 L CA 0.252 55.077 54.840 -0.025 0.000 0.845 65 L CB -0.041 41.941 42.059 -0.129 0.000 1.119 65 L HN 0.745 nan 8.230 nan 0.000 0.464 66 A N 6.091 128.836 122.820 -0.125 0.000 2.572 66 A HA 0.694 5.014 4.320 -0.001 0.000 0.295 66 A C -1.203 176.378 177.584 -0.006 0.000 1.072 66 A CA -0.672 51.266 52.037 -0.165 0.000 0.691 66 A CB 1.370 19.919 19.000 -0.751 0.000 1.291 66 A HN 0.765 nan 8.150 nan 0.000 0.404 67 M N 2.491 122.230 119.600 0.231 0.000 2.181 67 M HA 0.423 4.902 4.480 -0.001 0.000 0.323 67 M C -0.770 175.805 176.300 0.458 0.000 1.004 67 M CA -0.604 54.919 55.300 0.372 0.000 0.941 67 M CB 1.091 33.951 32.600 0.435 0.000 1.579 67 M HN 0.950 nan 8.290 nan 0.000 0.427 68 D N 2.128 122.816 120.400 0.479 0.000 2.414 68 D HA 0.035 4.675 4.640 -0.001 0.000 0.251 68 D C 0.754 177.253 176.300 0.332 0.000 1.252 68 D CA -0.193 54.029 54.000 0.370 0.000 0.999 68 D CB 0.413 41.302 40.800 0.148 0.000 1.093 68 D HN 0.606 nan 8.370 nan 0.000 0.515 69 T N -1.566 113.152 114.554 0.273 0.000 2.897 69 T HA -0.137 4.212 4.350 -0.001 0.000 0.271 69 T C 0.537 175.384 174.700 0.245 0.000 1.084 69 T CA 1.206 63.478 62.100 0.287 0.000 1.123 69 T CB -0.412 68.575 68.868 0.198 0.000 0.865 69 T HN 0.338 nan 8.240 nan 0.000 0.496 70 D N -0.350 120.131 120.400 0.134 0.000 2.368 70 D HA 0.287 4.927 4.640 -0.001 0.000 0.218 70 D C 1.380 177.558 176.300 -0.203 0.000 1.112 70 D CA 0.627 54.642 54.000 0.026 0.000 0.834 70 D CB 0.172 40.971 40.800 -0.002 0.000 0.953 70 D HN 0.521 nan 8.370 nan 0.000 0.505 71 G N 0.983 109.652 108.800 -0.219 0.000 2.143 71 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 71 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 71 G C 0.252 175.043 174.900 -0.182 0.000 0.981 71 G CA -0.134 44.660 45.100 -0.509 0.000 0.665 71 G HN 0.327 nan 8.290 nan 0.000 0.528 72 L N 0.603 121.814 121.223 -0.020 0.000 2.312 72 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 72 L C 1.093 178.072 176.870 0.181 0.000 1.070 72 L CA -0.965 53.902 54.840 0.044 0.000 0.805 72 L CB 1.245 43.326 42.059 0.036 0.000 1.174 72 L HN 0.014 nan 8.230 nan 0.000 0.434 73 L N 3.796 125.106 121.223 0.145 0.000 2.397 73 L HA 0.307 4.647 4.340 -0.001 0.000 0.271 73 L C -0.567 176.438 176.870 0.225 0.000 1.148 73 L CA -0.185 54.755 54.840 0.166 0.000 0.825 73 L CB 0.449 42.551 42.059 0.071 0.000 1.117 73 L HN 0.513 nan 8.230 nan 0.000 0.456 74 Y N 0.412 120.755 120.300 0.072 0.000 2.625 74 Y HA 0.747 5.297 4.550 -0.001 0.000 0.338 74 Y C -0.237 175.698 175.900 0.058 0.000 1.123 74 Y CA -1.467 56.661 58.100 0.048 0.000 1.046 74 Y CB 1.209 39.696 38.460 0.045 0.000 1.299 74 Y HN 0.454 nan 8.280 nan 0.000 0.464 75 G N 1.014 109.878 108.800 0.107 0.000 2.322 75 G HA2 0.448 4.407 3.960 -0.001 0.000 0.309 75 G HA3 0.448 4.407 3.960 -0.001 0.000 0.309 75 G C -1.140 173.832 174.900 0.119 0.000 1.121 75 G CA -0.572 44.533 45.100 0.009 0.000 0.886 75 G HN 0.691 nan 8.290 nan 0.000 0.447 76 S N 1.151 116.862 115.700 0.019 0.000 2.475 76 S HA 0.251 4.720 4.470 -0.001 0.000 0.298 76 S C 1.106 175.806 174.600 0.166 0.000 1.119 76 S CA -0.702 57.593 58.200 0.159 0.000 1.085 76 S CB 1.436 64.677 63.200 0.069 0.000 1.028 76 S HN 0.552 nan 8.310 nan 0.000 0.489 77 Q N 1.730 121.615 119.800 0.141 0.000 2.230 77 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 77 Q C 0.745 176.823 176.000 0.130 0.000 0.963 77 Q CA 0.884 56.760 55.803 0.121 0.000 0.866 77 Q CB -0.203 28.581 28.738 0.076 0.000 0.931 77 Q HN 0.869 nan 8.270 nan 0.000 0.452 78 T N -1.176 113.397 114.554 0.031 0.000 2.906 78 T HA 0.517 4.866 4.350 -0.001 0.000 0.295 78 T C -2.851 171.586 174.700 -0.438 0.000 1.061 78 T CA -2.201 59.819 62.100 -0.134 0.000 1.000 78 T CB 2.643 71.460 68.868 -0.085 0.000 1.103 78 T HN -0.176 nan 8.240 nan 0.000 0.486 79 P HA 0.321 nan 4.420 nan 0.000 0.276 79 P C -1.148 175.908 177.300 -0.406 0.000 1.235 79 P CA -0.237 62.253 63.100 -1.016 0.000 0.772 79 P CB 0.597 31.500 31.700 -1.329 0.000 0.871 80 N N 0.297 118.844 118.700 -0.255 0.000 3.204 80 N HA 0.156 4.895 4.740 -0.001 0.000 0.285 80 N C 0.599 176.085 175.510 -0.040 0.000 1.536 80 N CA -0.837 52.156 53.050 -0.095 0.000 0.832 80 N CB 0.299 38.759 38.487 -0.044 0.000 1.645 80 N HN 0.171 nan 8.380 nan 0.000 0.586 81 E N -0.414 119.767 120.200 -0.032 0.000 2.209 81 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 81 E C 0.204 176.755 176.600 -0.082 0.000 0.993 81 E CA 1.137 57.506 56.400 -0.053 0.000 0.819 81 E CB -0.122 29.537 29.700 -0.069 0.000 0.745 81 E HN 0.606 nan 8.360 nan 0.000 0.477 82 E N -0.520 119.656 120.200 -0.040 0.000 2.502 82 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 82 E C 1.177 177.692 176.600 -0.141 0.000 1.062 82 E CA 0.063 56.439 56.400 -0.040 0.000 0.867 82 E CB 0.191 29.975 29.700 0.140 0.000 0.888 82 E HN 0.256 nan 8.360 nan 0.000 0.510 83 C N 0.634 119.876 119.300 -0.096 0.000 2.906 83 C HA 0.256 4.716 4.460 -0.001 0.000 0.274 83 C C 0.868 175.909 174.990 0.084 0.000 1.257 83 C CA -0.495 58.534 59.018 0.019 0.000 1.695 83 C CB -0.606 27.140 27.740 0.011 0.000 1.958 83 C HN 0.267 nan 8.230 nan 0.000 0.619 84 L N 1.103 122.232 121.223 -0.157 0.000 2.292 84 L HA 0.502 4.841 4.340 -0.001 0.000 0.284 84 L C -0.728 175.861 176.870 -0.468 0.000 1.065 84 L CA 0.098 54.845 54.840 -0.156 0.000 0.806 84 L CB 0.749 42.720 42.059 -0.147 0.000 1.175 84 L HN 0.129 nan 8.230 nan 0.000 0.431 85 F N 2.728 122.723 119.950 0.075 0.000 2.563 85 F HA 0.476 5.003 4.527 -0.001 0.000 0.316 85 F C -0.205 175.656 175.800 0.101 0.000 1.076 85 F CA -0.698 57.371 58.000 0.115 0.000 0.921 85 F CB 1.740 40.867 39.000 0.211 0.000 1.209 85 F HN 0.138 nan 8.300 nan 0.000 0.462 86 L N 2.319 123.685 121.223 0.238 0.000 2.261 86 L HA 0.337 4.676 4.340 -0.001 0.000 0.289 86 L C -0.028 176.906 176.870 0.107 0.000 1.059 86 L CA -0.279 54.643 54.840 0.138 0.000 0.816 86 L CB 0.892 43.003 42.059 0.087 0.000 1.191 86 L HN 0.641 nan 8.230 nan 0.000 0.431 87 E N 5.143 125.379 120.200 0.059 0.000 2.167 87 E HA 0.330 4.679 4.350 -0.001 0.000 0.284 87 E C -0.809 175.707 176.600 -0.141 0.000 1.016 87 E CA -0.686 55.624 56.400 -0.150 0.000 0.817 87 E CB 0.755 30.478 29.700 0.038 0.000 1.080 87 E HN 0.436 nan 8.360 nan 0.000 0.397 88 R N 3.096 123.491 120.500 -0.175 0.000 2.837 88 R HA 0.394 4.734 4.340 -0.001 0.000 0.271 88 R C -0.789 175.486 176.300 -0.042 0.000 0.993 88 R CA -1.132 54.925 56.100 -0.071 0.000 0.931 88 R CB 1.061 31.388 30.300 0.044 0.000 1.206 88 R HN 0.555 nan 8.270 nan 0.000 0.474 89 L N 1.051 122.268 121.223 -0.009 0.000 2.395 89 L HA 0.373 4.712 4.340 -0.001 0.000 0.269 89 L C -0.332 176.599 176.870 0.102 0.000 1.133 89 L CA 0.288 55.147 54.840 0.031 0.000 0.812 89 L CB 0.709 42.778 42.059 0.016 0.000 1.125 89 L HN 0.594 nan 8.230 nan 0.000 0.452 90 E N 2.070 122.363 120.200 0.154 0.000 2.331 90 E HA 0.316 4.666 4.350 -0.001 0.000 0.275 90 E C -0.907 175.848 176.600 0.259 0.000 0.895 90 E CA -0.307 56.215 56.400 0.204 0.000 0.753 90 E CB 1.227 31.055 29.700 0.213 0.000 1.216 90 E HN 0.605 nan 8.360 nan 0.000 0.434 91 E N 2.501 122.830 120.200 0.214 0.000 2.440 91 E HA -0.332 4.017 4.350 -0.001 0.000 0.246 91 E C -0.698 176.013 176.600 0.185 0.000 1.165 91 E CA 0.797 57.326 56.400 0.216 0.000 0.726 91 E CB -1.633 28.253 29.700 0.310 0.000 1.271 91 E HN 0.780 nan 8.360 nan 0.000 0.397 92 N N -1.809 116.972 118.700 0.135 0.000 2.708 92 N HA -0.283 4.456 4.740 -0.001 0.000 0.249 92 N C 0.304 175.889 175.510 0.126 0.000 1.097 92 N CA 1.600 54.709 53.050 0.097 0.000 0.710 92 N CB -0.714 37.811 38.487 0.062 0.000 1.032 92 N HN 0.648 nan 8.380 nan 0.000 0.551 93 H N -2.946 116.103 119.070 -0.034 0.000 1.943 93 H HA 0.214 4.770 4.556 -0.001 0.000 0.139 93 H C -0.468 174.735 175.328 -0.207 0.000 0.981 93 H CA 0.217 56.149 56.048 -0.193 0.000 0.749 93 H CB 0.184 29.699 29.762 -0.411 0.000 0.643 93 H HN 0.172 nan 8.280 nan 0.000 0.334 94 Y N 0.959 121.240 120.300 -0.032 0.000 2.340 94 Y HA 0.412 4.961 4.550 -0.001 0.000 0.327 94 Y C 0.205 176.095 175.900 -0.016 0.000 1.321 94 Y CA -0.650 57.407 58.100 -0.071 0.000 1.433 94 Y CB 0.520 38.987 38.460 0.012 0.000 1.373 94 Y HN 0.154 nan 8.280 nan 0.000 0.538 95 N N -0.021 118.819 118.700 0.233 0.000 2.399 95 N HA 0.406 5.146 4.740 -0.001 0.000 0.295 95 N C -0.924 174.644 175.510 0.097 0.000 1.048 95 N CA -0.605 52.498 53.050 0.089 0.000 0.886 95 N CB 1.504 40.069 38.487 0.129 0.000 1.185 95 N HN 0.632 nan 8.380 nan 0.000 0.487 96 T N -1.429 113.063 114.554 -0.103 0.000 2.924 96 T HA 0.634 4.984 4.350 -0.001 0.000 0.291 96 T C -1.134 173.339 174.700 -0.379 0.000 1.045 96 T CA -0.609 61.510 62.100 0.032 0.000 1.015 96 T CB 1.001 70.008 68.868 0.232 0.000 1.103 96 T HN 0.275 nan 8.240 nan 0.000 0.496 97 Y N 0.228 120.698 120.300 0.283 0.000 2.327 97 Y HA 0.547 5.096 4.550 -0.001 0.000 0.325 97 Y C -0.234 175.824 175.900 0.263 0.000 0.999 97 Y CA -1.108 57.107 58.100 0.191 0.000 1.195 97 Y CB 1.246 39.663 38.460 -0.072 0.000 1.132 97 Y HN 0.583 nan 8.280 nan 0.000 0.455 98 I N 2.190 122.900 120.570 0.234 0.000 2.385 98 I HA 0.211 4.380 4.170 -0.001 0.000 0.294 98 I C 0.438 176.679 176.117 0.207 0.000 0.988 98 I CA -0.751 60.553 61.300 0.007 0.000 1.265 98 I CB 1.608 39.437 38.000 -0.285 0.000 1.388 98 I HN 0.529 nan 8.210 nan 0.000 0.480 99 S N 5.901 121.716 115.700 0.193 0.000 2.509 99 S HA -0.029 4.441 4.470 -0.001 0.000 0.287 99 S C 1.222 175.746 174.600 -0.126 0.000 1.248 99 S CA -0.070 58.127 58.200 -0.005 0.000 1.089 99 S CB 0.296 63.624 63.200 0.214 0.000 0.900 99 S HN 0.744 nan 8.310 nan 0.000 0.496 100 K N 4.126 124.379 120.400 -0.244 0.000 2.057 100 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 100 K C 2.023 178.494 176.600 -0.215 0.000 1.049 100 K CA 1.654 57.833 56.287 -0.179 0.000 0.931 100 K CB -0.228 32.169 32.500 -0.171 0.000 0.714 100 K HN 0.600 nan 8.250 nan 0.000 0.440 101 K N 0.353 120.581 120.400 -0.287 0.000 2.103 101 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 101 K C 0.786 177.021 176.600 -0.607 0.000 1.048 101 K CA 1.633 57.660 56.287 -0.432 0.000 0.930 101 K CB -0.043 32.153 32.500 -0.505 0.000 0.716 101 K HN 0.352 nan 8.250 nan 0.000 0.444 102 H N -0.879 118.041 119.070 -0.250 0.000 2.472 102 H HA 0.363 4.918 4.556 -0.001 0.000 0.287 102 H C 0.837 175.946 175.328 -0.365 0.000 1.112 102 H CA 0.417 56.203 56.048 -0.437 0.000 1.021 102 H CB 0.593 29.909 29.762 -0.744 0.000 1.635 102 H HN 0.289 nan 8.280 nan 0.000 0.559 103 A N 1.439 124.151 122.820 -0.180 0.000 1.972 103 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 103 A C 2.276 179.788 177.584 -0.120 0.000 1.169 103 A CA 1.383 53.339 52.037 -0.136 0.000 0.635 103 A CB -0.013 18.929 19.000 -0.098 0.000 0.810 103 A HN 0.419 nan 8.150 nan 0.000 0.446 104 E N 0.789 120.910 120.200 -0.132 0.000 2.409 104 E HA -0.154 4.196 4.350 -0.001 0.000 0.198 104 E C 0.995 177.541 176.600 -0.089 0.000 1.024 104 E CA 1.195 57.542 56.400 -0.088 0.000 0.861 104 E CB -0.297 29.350 29.700 -0.089 0.000 0.788 104 E HN 0.652 nan 8.360 nan 0.000 0.521 105 K N 0.404 120.690 120.400 -0.190 0.000 2.358 105 K HA 0.097 4.417 4.320 -0.001 0.000 0.197 105 K C -0.306 176.308 176.600 0.023 0.000 1.025 105 K CA -0.038 56.142 56.287 -0.178 0.000 1.104 105 K CB 0.145 32.276 32.500 -0.616 0.000 0.855 105 K HN -0.059 nan 8.250 nan 0.000 0.531 106 N N 0.767 119.460 118.700 -0.011 0.000 2.714 106 N HA -0.160 4.580 4.740 -0.001 0.000 0.253 106 N C -1.664 173.950 175.510 0.174 0.000 1.024 106 N CA 0.777 53.823 53.050 -0.006 0.000 0.726 106 N CB -1.202 37.410 38.487 0.209 0.000 0.908 106 N HN 0.245 nan 8.380 nan 0.000 0.542 107 W N 0.770 121.988 121.300 -0.136 0.000 2.316 107 W HA 0.509 5.169 4.660 -0.001 0.000 0.308 107 W C 0.359 176.837 176.519 -0.069 0.000 1.106 107 W CA -0.656 56.691 57.345 0.002 0.000 1.262 107 W CB -0.243 29.241 29.460 0.040 0.000 1.233 107 W HN -0.008 nan 8.180 nan 0.000 0.447 108 F N 1.228 121.324 119.950 0.243 0.000 2.497 108 F HA 0.501 5.028 4.527 -0.001 0.000 0.331 108 F C 0.458 176.370 175.800 0.187 0.000 1.060 108 F CA -1.358 56.759 58.000 0.195 0.000 0.989 108 F CB 0.528 39.575 39.000 0.078 0.000 1.245 108 F HN -0.277 nan 8.300 nan 0.000 0.486 109 V N 1.392 121.553 119.914 0.411 0.000 2.555 109 V HA 0.618 4.737 4.120 -0.001 0.000 0.286 109 V C 0.352 176.651 176.094 0.342 0.000 1.044 109 V CA 0.034 62.457 62.300 0.205 0.000 1.026 109 V CB 0.482 32.251 31.823 -0.090 0.000 0.981 109 V HN 0.881 nan 8.190 nan 0.000 0.480 110 G N 4.421 113.370 108.800 0.248 0.000 2.720 110 G HA2 0.655 4.615 3.960 -0.001 0.000 0.295 110 G HA3 0.655 4.615 3.960 -0.001 0.000 0.295 110 G C -1.783 173.178 174.900 0.103 0.000 1.437 110 G CA -0.695 44.524 45.100 0.199 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.739 122.964 121.223 0.004 0.000 2.362 111 L HA 0.395 4.735 4.340 -0.001 0.000 0.275 111 L C -0.079 176.714 176.870 -0.128 0.000 0.998 111 L CA -1.217 53.586 54.840 -0.061 0.000 0.820 111 L CB 2.159 44.184 42.059 -0.056 0.000 1.270 111 L HN 0.774 nan 8.230 nan 0.000 0.415 112 N N 2.100 120.726 118.700 -0.123 0.000 2.364 112 N HA 0.149 4.888 4.740 -0.001 0.000 0.264 112 N C 0.397 175.852 175.510 -0.091 0.000 1.263 112 N CA -0.483 52.499 53.050 -0.112 0.000 0.959 112 N CB 0.618 39.049 38.487 -0.093 0.000 1.204 112 N HN 0.377 nan 8.380 nan 0.000 0.550 113 K N -1.078 119.288 120.400 -0.058 0.000 2.209 113 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 113 K C 1.334 177.975 176.600 0.069 0.000 1.048 113 K CA 1.371 57.658 56.287 0.000 0.000 0.940 113 K CB -0.311 32.177 32.500 -0.021 0.000 0.729 113 K HN 0.668 nan 8.250 nan 0.000 0.451 114 A N 0.324 123.137 122.820 -0.012 0.000 2.238 114 A HA 0.153 4.472 4.320 -0.001 0.000 0.208 114 A C 1.372 178.861 177.584 -0.158 0.000 1.177 114 A CA 0.886 52.913 52.037 -0.017 0.000 0.804 114 A CB -0.248 18.729 19.000 -0.038 0.000 0.823 114 A HN 0.409 nan 8.150 nan 0.000 0.482 115 G N -1.219 107.320 108.800 -0.436 0.000 2.141 115 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.242 115 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.242 115 G C 0.233 174.872 174.900 -0.434 0.000 0.982 115 G CA 0.307 44.785 45.100 -1.036 0.000 0.662 115 G HN 0.644 nan 8.290 nan 0.000 0.527 116 S N -0.624 114.932 115.700 -0.239 0.000 2.565 116 S HA 0.589 5.059 4.470 -0.001 0.000 0.290 116 S C 0.799 175.336 174.600 -0.104 0.000 1.150 116 S CA -0.377 57.742 58.200 -0.136 0.000 1.058 116 S CB 1.613 64.758 63.200 -0.092 0.000 1.032 116 S HN 0.546 nan 8.310 nan 0.000 0.510 117 C N 2.942 122.203 119.300 -0.064 0.000 2.676 117 C HA 0.231 4.690 4.460 -0.001 0.000 0.416 117 C C 0.983 175.947 174.990 -0.044 0.000 1.299 117 C CA -0.436 58.562 59.018 -0.033 0.000 2.048 117 C CB -0.622 27.111 27.740 -0.012 0.000 2.713 117 C HN 0.734 nan 8.230 nan 0.000 0.624 118 K N 1.498 121.876 120.400 -0.037 0.000 2.144 118 K HA 0.371 4.690 4.320 -0.001 0.000 0.270 118 K C 0.186 176.738 176.600 -0.081 0.000 1.005 118 K CA -0.391 55.858 56.287 -0.063 0.000 0.932 118 K CB 0.797 33.256 32.500 -0.068 0.000 1.021 118 K HN 0.582 nan 8.250 nan 0.000 0.462 119 R N 0.584 121.007 120.500 -0.128 0.000 2.490 119 R HA 0.038 4.378 4.340 -0.001 0.000 0.280 119 R C 1.334 177.428 176.300 -0.343 0.000 1.077 119 R CA 0.258 56.229 56.100 -0.215 0.000 1.065 119 R CB 0.693 30.861 30.300 -0.219 0.000 1.003 119 R HN 0.904 nan 8.270 nan 0.000 0.470 120 G N 4.467 112.918 108.800 -0.581 0.000 2.649 120 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 120 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 120 G C -1.055 173.298 174.900 -0.913 0.000 1.189 120 G CA 0.597 45.168 45.100 -0.882 0.000 0.777 120 G HN 0.578 nan 8.290 nan 0.000 0.602 121 P HA -0.035 nan 4.420 nan 0.000 0.221 121 P C 1.597 178.851 177.300 -0.076 0.000 1.145 121 P CA 0.760 63.668 63.100 -0.321 0.000 0.795 121 P CB 0.122 31.700 31.700 -0.204 0.000 0.775 122 R N -0.902 119.521 120.500 -0.128 0.000 2.310 122 R HA 0.140 4.479 4.340 -0.001 0.000 0.202 122 R C 0.959 177.235 176.300 -0.040 0.000 0.933 122 R CA 0.440 56.517 56.100 -0.039 0.000 1.054 122 R CB -1.434 28.820 30.300 -0.076 0.000 0.985 122 R HN 0.295 nan 8.270 nan 0.000 0.489 123 T N -0.537 114.008 114.554 -0.014 0.000 2.944 123 T HA 0.584 4.933 4.350 -0.001 0.000 0.284 123 T C -0.016 174.734 174.700 0.083 0.000 1.010 123 T CA -0.620 61.443 62.100 -0.063 0.000 1.025 123 T CB 1.940 70.876 68.868 0.113 0.000 1.079 123 T HN 0.430 nan 8.240 nan 0.000 0.516 124 H N -1.302 117.781 119.070 0.021 0.000 2.969 124 H HA 0.195 4.751 4.556 -0.001 0.000 0.304 124 H C -1.670 173.561 175.328 -0.161 0.000 1.400 124 H CA -0.999 55.114 56.048 0.107 0.000 1.182 124 H CB -0.183 29.673 29.762 0.157 0.000 1.865 124 H HN 0.566 nan 8.280 nan 0.000 0.512 125 Y N 0.569 120.997 120.300 0.213 0.000 2.805 125 Y HA 0.223 4.772 4.550 -0.001 0.000 0.337 125 Y C 1.883 177.830 175.900 0.078 0.000 1.252 125 Y CA 2.899 61.030 58.100 0.052 0.000 1.515 125 Y CB 0.218 38.796 38.460 0.196 0.000 1.305 125 Y HN 1.057 nan 8.280 nan 0.000 0.600 126 G N 1.282 110.181 108.800 0.165 0.000 2.213 126 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.236 126 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.236 126 G C 0.141 175.027 174.900 -0.023 0.000 0.991 126 G CA -0.098 45.058 45.100 0.094 0.000 0.629 126 G HN 0.561 nan 8.290 nan 0.000 0.517 127 Q N 0.080 119.784 119.800 -0.160 0.000 2.354 127 Q HA 0.466 4.805 4.340 -0.001 0.000 0.244 127 Q C 1.055 176.895 176.000 -0.267 0.000 0.969 127 Q CA -0.461 55.194 55.803 -0.246 0.000 0.885 127 Q CB 0.709 29.200 28.738 -0.412 0.000 1.241 127 Q HN 0.075 nan 8.270 nan 0.000 0.461 128 K N 0.767 121.018 120.400 -0.247 0.000 2.305 128 K HA -0.007 4.313 4.320 -0.001 0.000 0.199 128 K C 1.621 178.002 176.600 -0.365 0.000 1.047 128 K CA 0.820 56.926 56.287 -0.301 0.000 0.976 128 K CB -0.135 32.223 32.500 -0.237 0.000 0.765 128 K HN 0.647 nan 8.250 nan 0.000 0.474 129 A N 1.977 124.605 122.820 -0.319 0.000 2.070 129 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 129 A C 1.995 179.366 177.584 -0.355 0.000 1.159 129 A CA 1.032 52.877 52.037 -0.319 0.000 0.656 129 A CB -0.706 18.155 19.000 -0.233 0.000 0.800 129 A HN 0.441 nan 8.150 nan 0.000 0.453 130 I N -3.160 117.199 120.570 -0.352 0.000 3.793 130 I HA 0.289 4.458 4.170 -0.001 0.000 0.315 130 I C -0.287 175.716 176.117 -0.190 0.000 1.275 130 I CA -0.137 61.029 61.300 -0.224 0.000 1.214 130 I CB -0.100 37.602 38.000 -0.498 0.000 1.018 130 I HN -0.013 nan 8.210 nan 0.000 0.439 131 L N 2.066 123.008 121.223 -0.467 0.000 2.260 131 L HA 0.472 4.811 4.340 -0.001 0.000 0.289 131 L C -0.963 175.568 176.870 -0.566 0.000 1.057 131 L CA -0.228 54.331 54.840 -0.468 0.000 0.811 131 L CB 0.545 42.067 42.059 -0.896 0.000 1.184 131 L HN 0.007 nan 8.230 nan 0.000 0.429 132 F N 3.395 123.390 119.950 0.076 0.000 2.538 132 F HA 0.618 5.144 4.527 -0.001 0.000 0.325 132 F C -0.111 175.855 175.800 0.277 0.000 1.066 132 F CA -0.656 57.449 58.000 0.174 0.000 0.946 132 F CB 1.893 41.031 39.000 0.231 0.000 1.199 132 F HN 0.189 nan 8.300 nan 0.000 0.473 133 L N 4.434 125.928 121.223 0.452 0.000 2.349 133 L HA 0.456 4.796 4.340 -0.001 0.000 0.278 133 L C -2.509 174.549 176.870 0.313 0.000 0.996 133 L CA -2.012 53.013 54.840 0.308 0.000 0.825 133 L CB 2.307 44.527 42.059 0.269 0.000 1.243 133 L HN 0.287 nan 8.230 nan 0.000 0.412 134 P HA 0.261 nan 4.420 nan 0.000 0.282 134 P C -1.047 176.337 177.300 0.141 0.000 1.274 134 P CA -0.109 63.105 63.100 0.190 0.000 0.770 134 P CB 1.065 32.855 31.700 0.151 0.000 0.867 135 L N 5.861 127.177 121.223 0.155 0.000 2.322 135 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 135 L C -2.265 174.638 176.870 0.055 0.000 1.012 135 L CA -2.918 51.983 54.840 0.102 0.000 0.815 135 L CB 1.860 43.999 42.059 0.133 0.000 1.295 135 L HN 0.109 nan 8.230 nan 0.000 0.438 136 P HA 0.078 nan 4.420 nan 0.000 0.271 136 P C -0.514 176.772 177.300 -0.025 0.000 1.218 136 P CA -0.357 62.743 63.100 0.000 0.000 0.780 136 P CB 0.767 32.464 31.700 -0.006 0.000 0.901 137 V N 0.000 119.893 119.914 -0.035 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.261 62.300 -0.064 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556