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 2fta_1_C DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CTPHPFMKGT LTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.628 176.600 0.046 0.000 1.382 2 E CA 0.000 56.404 56.400 0.008 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 c N 3.425 122.012 118.600 -0.021 0.000 2.404 3 c HA 0.527 5.096 4.570 -0.001 0.000 0.325 3 c C 0.069 173.852 174.090 -0.513 0.000 1.363 3 c CA 0.188 56.503 56.329 -0.023 0.000 1.775 3 c CB -2.083 40.404 42.510 -0.038 0.000 2.254 3 c HN 0.498 nan 8.230 nan 0.000 0.568 4 S N -0.911 114.469 115.700 -0.533 0.000 2.565 4 S HA 0.771 5.240 4.470 -0.001 0.000 0.269 4 S C -1.461 172.852 174.600 -0.478 0.000 1.153 4 S CA -0.588 57.100 58.200 -0.854 0.000 0.835 4 S CB 1.809 64.696 63.200 -0.521 0.000 1.122 4 S HN 0.260 nan 8.310 nan 0.000 0.462 5 V N 1.054 120.679 119.914 -0.482 0.000 2.808 5 V HA 0.582 4.701 4.120 -0.001 0.000 0.308 5 V C -2.017 173.907 176.094 -0.283 0.000 1.099 5 V CA -0.587 61.571 62.300 -0.237 0.000 0.920 5 V CB 2.096 33.870 31.823 -0.082 0.000 1.014 5 V HN 1.050 nan 8.190 nan 0.000 0.425 6 D N 6.424 126.707 120.400 -0.195 0.000 2.233 6 D HA 0.577 5.216 4.640 -0.001 0.000 0.240 6 D C -0.460 175.745 176.300 -0.159 0.000 1.074 6 D CA 0.250 54.144 54.000 -0.177 0.000 0.838 6 D CB 1.967 42.699 40.800 -0.113 0.000 1.124 6 D HN 0.487 nan 8.370 nan 0.000 0.475 7 I N 1.456 121.915 120.570 -0.186 0.000 2.608 7 I HA 0.220 4.390 4.170 -0.001 0.000 0.295 7 I C -0.126 175.986 176.117 -0.009 0.000 1.049 7 I CA -0.800 60.417 61.300 -0.138 0.000 1.063 7 I CB 2.049 39.853 38.000 -0.327 0.000 1.248 7 I HN -0.018 nan 8.210 nan 0.000 0.424 8 Q N 3.491 123.342 119.800 0.086 0.000 2.337 8 Q HA 0.626 4.966 4.340 -0.001 0.000 0.266 8 Q C -0.324 175.799 176.000 0.205 0.000 1.023 8 Q CA -0.807 55.074 55.803 0.130 0.000 0.829 8 Q CB 2.807 31.599 28.738 0.090 0.000 1.306 8 Q HN 0.839 nan 8.270 nan 0.000 0.449 9 G N 1.974 110.832 108.800 0.098 0.000 2.487 9 G HA2 0.421 4.381 3.960 -0.001 0.000 0.314 9 G HA3 0.421 4.381 3.960 -0.001 0.000 0.314 9 G C -0.684 174.045 174.900 -0.285 0.000 1.267 9 G CA -0.459 44.489 45.100 -0.253 0.000 0.937 9 G HN 0.637 nan 8.290 nan 0.000 0.481 10 N N 0.750 119.318 118.700 -0.219 0.000 2.671 10 N HA 0.300 5.040 4.740 -0.001 0.000 0.303 10 N C 0.247 175.795 175.510 0.064 0.000 1.277 10 N CA -0.950 52.075 53.050 -0.041 0.000 0.933 10 N CB 0.926 39.427 38.487 0.023 0.000 1.190 10 N HN 0.132 nan 8.380 nan 0.000 0.600 11 D N -1.022 119.460 120.400 0.137 0.000 2.264 11 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 11 D C 0.621 176.958 176.300 0.062 0.000 0.966 11 D CA 1.240 55.323 54.000 0.138 0.000 0.864 11 D CB -0.074 40.802 40.800 0.126 0.000 0.933 11 D HN 0.513 nan 8.370 nan 0.000 0.499 12 Q N -0.564 119.258 119.800 0.036 0.000 2.322 12 Q HA 0.262 4.601 4.340 -0.001 0.000 0.203 12 Q C 0.209 176.207 176.000 -0.003 0.000 0.923 12 Q CA -0.130 55.680 55.803 0.012 0.000 0.949 12 Q CB -0.282 28.462 28.738 0.010 0.000 1.039 12 Q HN 0.177 nan 8.270 nan 0.000 0.496 13 M N 0.367 119.950 119.600 -0.027 0.000 2.298 13 M HA -0.288 4.191 4.480 -0.001 0.000 0.196 13 M C -1.141 175.096 176.300 -0.106 0.000 0.531 13 M CA 0.797 56.046 55.300 -0.084 0.000 0.459 13 M CB -1.597 31.063 32.600 0.100 0.000 1.279 13 M HN 0.209 nan 8.290 nan 0.000 0.915 14 Q N -0.433 119.243 119.800 -0.207 0.000 2.331 14 Q HA 0.714 5.053 4.340 -0.001 0.000 0.272 14 Q C -0.949 174.951 176.000 -0.167 0.000 1.062 14 Q CA -0.851 54.876 55.803 -0.127 0.000 0.806 14 Q CB 2.128 30.861 28.738 -0.009 0.000 1.312 14 Q HN 0.189 nan 8.270 nan 0.000 0.431 15 F N 1.533 121.477 119.950 -0.010 0.000 2.377 15 F HA 0.215 4.741 4.527 -0.001 0.000 0.328 15 F C 1.305 177.145 175.800 0.067 0.000 1.094 15 F CA -1.020 57.002 58.000 0.038 0.000 1.093 15 F CB 0.933 40.050 39.000 0.195 0.000 1.214 15 F HN 0.598 nan 8.300 nan 0.000 0.518 16 N N -0.707 118.166 118.700 0.289 0.000 2.322 16 N HA 0.103 4.843 4.740 -0.001 0.000 0.216 16 N C -0.213 175.391 175.510 0.157 0.000 1.144 16 N CA 0.004 53.156 53.050 0.171 0.000 0.830 16 N CB 0.509 39.061 38.487 0.108 0.000 1.034 16 N HN 0.474 nan 8.380 nan 0.000 0.484 17 T N 0.361 115.049 114.554 0.224 0.000 2.830 17 T HA 0.180 4.529 4.350 -0.001 0.000 0.322 17 T C -1.387 173.531 174.700 0.363 0.000 1.501 17 T CA -0.771 61.460 62.100 0.218 0.000 1.036 17 T CB 1.267 70.223 68.868 0.147 0.000 1.379 17 T HN 0.367 nan 8.240 nan 0.000 0.493 18 N N 1.203 120.092 118.700 0.314 0.000 2.184 18 N HA 0.492 5.231 4.740 -0.001 0.000 0.234 18 N C -0.591 175.093 175.510 0.290 0.000 1.282 18 N CA -0.074 53.150 53.050 0.290 0.000 0.877 18 N CB 1.139 39.711 38.487 0.142 0.000 1.184 18 N HN 0.741 nan 8.380 nan 0.000 0.510 19 A N 0.530 123.569 122.820 0.364 0.000 2.480 19 A HA 0.639 4.958 4.320 -0.001 0.000 0.289 19 A C -1.489 176.247 177.584 0.254 0.000 1.044 19 A CA -0.617 51.601 52.037 0.302 0.000 0.761 19 A CB 0.653 19.754 19.000 0.167 0.000 1.289 19 A HN 0.181 nan 8.150 nan 0.000 0.401 20 I N 1.749 122.481 120.570 0.270 0.000 2.433 20 I HA 0.498 4.668 4.170 -0.001 0.000 0.292 20 I C -0.197 175.969 176.117 0.082 0.000 1.001 20 I CA -0.397 60.985 61.300 0.138 0.000 1.119 20 I CB 2.573 40.628 38.000 0.092 0.000 1.289 20 I HN 0.554 nan 8.210 nan 0.000 0.438 21 T N 5.356 119.927 114.554 0.029 0.000 2.786 21 T HA 0.416 4.766 4.350 -0.001 0.000 0.283 21 T C -0.330 174.303 174.700 -0.111 0.000 0.992 21 T CA -0.440 61.654 62.100 -0.010 0.000 0.954 21 T CB 1.623 70.505 68.868 0.024 0.000 0.934 21 T HN 0.153 nan 8.240 nan 0.000 0.440 22 V N 3.978 123.767 119.914 -0.208 0.000 2.350 22 V HA 0.221 4.340 4.120 -0.001 0.000 0.276 22 V C 0.506 176.528 176.094 -0.120 0.000 1.028 22 V CA -0.937 61.147 62.300 -0.359 0.000 0.860 22 V CB 1.321 32.817 31.823 -0.545 0.000 0.990 22 V HN 0.834 nan 8.190 nan 0.000 0.453 23 D N 5.072 125.451 120.400 -0.035 0.000 2.412 23 D HA -0.014 4.626 4.640 -0.001 0.000 0.257 23 D C 1.448 177.747 176.300 -0.002 0.000 1.217 23 D CA -0.069 53.934 54.000 0.004 0.000 0.897 23 D CB 1.046 41.866 40.800 0.033 0.000 1.132 23 D HN 0.747 nan 8.370 nan 0.000 0.493 24 K N 1.520 121.920 120.400 0.001 0.000 2.228 24 K HA -0.230 4.089 4.320 -0.001 0.000 0.205 24 K C 1.401 178.006 176.600 0.007 0.000 1.045 24 K CA 1.722 58.013 56.287 0.006 0.000 0.931 24 K CB -0.289 32.218 32.500 0.013 0.000 0.727 24 K HN 0.293 nan 8.250 nan 0.000 0.458 25 S N 0.022 115.727 115.700 0.008 0.000 2.562 25 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 25 S C 0.793 175.396 174.600 0.005 0.000 0.975 25 S CA -0.254 57.950 58.200 0.007 0.000 0.918 25 S CB -0.552 62.652 63.200 0.006 0.000 0.772 25 S HN 0.343 nan 8.310 nan 0.000 0.531 26 c N 3.167 121.773 118.600 0.009 0.000 2.593 26 c HA 0.415 4.984 4.570 -0.001 0.000 0.409 26 c C 1.714 175.799 174.090 -0.010 0.000 1.304 26 c CA -0.715 55.620 56.329 0.009 0.000 2.007 26 c CB 0.718 43.260 42.510 0.053 0.000 2.614 26 c HN 0.462 nan 8.230 nan 0.000 0.585 27 K N 1.337 121.724 120.400 -0.023 0.000 2.128 27 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 27 K C 0.547 177.113 176.600 -0.057 0.000 1.050 27 K CA 1.017 57.287 56.287 -0.029 0.000 0.966 27 K CB -0.049 32.435 32.500 -0.026 0.000 0.759 27 K HN 0.806 nan 8.250 nan 0.000 0.454 28 Q N -0.432 119.318 119.800 -0.084 0.000 2.394 28 Q HA 0.522 4.862 4.340 -0.001 0.000 0.273 28 Q C -1.272 174.615 176.000 -0.188 0.000 1.089 28 Q CA -0.812 54.897 55.803 -0.156 0.000 0.812 28 Q CB 2.025 30.684 28.738 -0.131 0.000 1.353 28 Q HN -0.082 nan 8.270 nan 0.000 0.438 29 F N 0.757 120.345 119.950 -0.604 0.000 2.540 29 F HA 0.536 5.062 4.527 -0.001 0.000 0.317 29 F C -1.029 174.449 175.800 -0.538 0.000 1.104 29 F CA -0.296 57.340 58.000 -0.607 0.000 0.913 29 F CB 2.409 40.930 39.000 -0.798 0.000 1.170 29 F HN 0.514 nan 8.300 nan 0.000 0.450 30 T N 4.976 118.940 114.554 -0.983 0.000 2.829 30 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 30 T C -1.186 173.051 174.700 -0.773 0.000 0.999 30 T CA -0.586 61.124 62.100 -0.649 0.000 0.983 30 T CB 1.690 70.283 68.868 -0.458 0.000 0.968 30 T HN 0.323 nan 8.240 nan 0.000 0.446 31 V N 3.972 123.568 119.914 -0.529 0.000 2.378 31 V HA 0.369 4.489 4.120 -0.001 0.000 0.288 31 V C -0.247 175.572 176.094 -0.458 0.000 1.016 31 V CA -0.967 60.945 62.300 -0.648 0.000 0.840 31 V CB 1.246 32.377 31.823 -1.153 0.000 0.994 31 V HN 0.857 nan 8.190 nan 0.000 0.431 32 N N 4.659 123.130 118.700 -0.382 0.000 2.527 32 N HA 0.470 5.209 4.740 -0.001 0.000 0.236 32 N C -0.806 174.582 175.510 -0.203 0.000 0.999 32 N CA -0.529 52.376 53.050 -0.240 0.000 0.935 32 N CB 1.412 39.783 38.487 -0.193 0.000 1.132 32 N HN 0.495 nan 8.380 nan 0.000 0.511 33 L N 2.552 123.689 121.223 -0.143 0.000 2.312 33 L HA 0.553 4.893 4.340 -0.001 0.000 0.281 33 L C -0.048 176.847 176.870 0.041 0.000 1.070 33 L CA 0.033 54.846 54.840 -0.046 0.000 0.805 33 L CB 1.003 43.085 42.059 0.037 0.000 1.174 33 L HN 0.534 nan 8.230 nan 0.000 0.434 34 S N 2.246 117.999 115.700 0.088 0.000 2.697 34 S HA 0.525 4.994 4.470 -0.001 0.000 0.289 34 S C -0.960 173.776 174.600 0.226 0.000 1.149 34 S CA -0.679 57.599 58.200 0.130 0.000 0.850 34 S CB 1.223 64.471 63.200 0.080 0.000 1.151 34 S HN 0.828 nan 8.310 nan 0.000 0.491 35 H N 0.715 119.852 119.070 0.112 0.000 2.761 35 H HA 0.474 5.029 4.556 -0.001 0.000 0.263 35 H C -3.022 172.365 175.328 0.099 0.000 1.292 35 H CA -1.957 54.176 56.048 0.142 0.000 1.540 35 H CB 0.865 30.726 29.762 0.165 0.000 1.569 35 H HN 0.389 nan 8.280 nan 0.000 0.510 36 P HA 0.275 nan 4.420 nan 0.000 0.273 36 P C 0.304 177.776 177.300 0.287 0.000 1.250 36 P CA 0.898 64.124 63.100 0.210 0.000 0.793 36 P CB 0.906 32.688 31.700 0.136 0.000 1.011 37 G N 0.637 109.532 108.800 0.158 0.000 2.549 37 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.404 37 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.404 37 G C -0.451 174.483 174.900 0.057 0.000 1.292 37 G CA -0.078 45.105 45.100 0.138 0.000 0.935 37 G HN 0.648 nan 8.290 nan 0.000 0.512 38 N N -0.758 117.964 118.700 0.035 0.000 2.232 38 N HA 0.155 4.894 4.740 -0.001 0.000 0.240 38 N C 0.011 175.503 175.510 -0.031 0.000 1.307 38 N CA -0.224 52.818 53.050 -0.014 0.000 0.859 38 N CB 1.012 39.501 38.487 0.004 0.000 1.260 38 N HN 0.500 nan 8.380 nan 0.000 0.501 39 L N 2.757 123.964 121.223 -0.027 0.000 2.276 39 L HA 0.460 4.800 4.340 -0.001 0.000 0.286 39 L C -2.012 174.804 176.870 -0.091 0.000 1.061 39 L CA -1.731 53.098 54.840 -0.018 0.000 0.807 39 L CB 1.364 43.453 42.059 0.050 0.000 1.177 39 L HN -0.162 nan 8.230 nan 0.000 0.429 40 P HA -0.018 nan 4.420 nan 0.000 0.272 40 P C 0.093 177.379 177.300 -0.023 0.000 1.240 40 P CA -0.437 62.629 63.100 -0.056 0.000 0.791 40 P CB 0.998 32.684 31.700 -0.024 0.000 0.978 41 K N 1.364 121.759 120.400 -0.009 0.000 2.218 41 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 41 K C 1.346 177.988 176.600 0.070 0.000 1.046 41 K CA 1.497 57.808 56.287 0.041 0.000 0.933 41 K CB -0.262 32.265 32.500 0.045 0.000 0.728 41 K HN 0.427 nan 8.250 nan 0.000 0.454 42 N N -0.430 118.302 118.700 0.052 0.000 2.398 42 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 42 N C 1.030 176.585 175.510 0.076 0.000 1.122 42 N CA 0.055 53.146 53.050 0.067 0.000 0.866 42 N CB 0.617 39.129 38.487 0.041 0.000 0.970 42 N HN -0.014 nan 8.380 nan 0.000 0.462 43 V N -0.020 119.933 119.914 0.066 0.000 3.013 43 V HA 0.178 4.297 4.120 -0.001 0.000 0.238 43 V C 0.296 176.444 176.094 0.090 0.000 1.161 43 V CA 0.617 62.959 62.300 0.069 0.000 1.170 43 V CB 0.503 32.355 31.823 0.048 0.000 0.917 43 V HN 0.160 nan 8.190 nan 0.000 0.478 44 M N 1.382 121.028 119.600 0.075 0.000 3.269 44 M HA 0.579 5.059 4.480 -0.001 0.000 0.340 44 M C -0.073 176.204 176.300 -0.039 0.000 1.662 44 M CA -0.458 54.868 55.300 0.044 0.000 0.547 44 M CB 0.382 33.014 32.600 0.054 0.000 1.449 44 M HN 0.144 nan 8.290 nan 0.000 0.459 45 G N 1.140 109.957 108.800 0.027 0.000 2.415 45 G HA2 0.546 4.506 3.960 -0.001 0.000 0.269 45 G HA3 0.546 4.506 3.960 -0.001 0.000 0.269 45 G C -0.947 173.930 174.900 -0.039 0.000 1.209 45 G CA -0.172 44.950 45.100 0.036 0.000 0.835 45 G HN 0.632 nan 8.290 nan 0.000 0.534 46 H N 0.600 119.814 119.070 0.240 0.000 2.690 46 H HA 0.438 4.993 4.556 -0.001 0.000 0.368 46 H C -0.320 175.145 175.328 0.228 0.000 1.150 46 H CA -0.799 55.353 56.048 0.174 0.000 1.174 46 H CB 2.480 32.268 29.762 0.043 0.000 1.684 46 H HN 0.701 nan 8.280 nan 0.000 0.538 47 N N 0.122 119.055 118.700 0.387 0.000 2.455 47 N HA 0.192 4.931 4.740 -0.001 0.000 0.278 47 N C -1.677 174.091 175.510 0.430 0.000 1.291 47 N CA -0.942 52.317 53.050 0.348 0.000 0.780 47 N CB 1.713 40.344 38.487 0.240 0.000 1.520 47 N HN 0.586 nan 8.380 nan 0.000 0.486 48 W N 1.308 122.705 121.300 0.162 0.000 2.411 48 W HA 0.696 5.355 4.660 -0.001 0.000 0.317 48 W C -1.764 174.723 176.519 -0.053 0.000 1.030 48 W CA -0.534 56.844 57.345 0.055 0.000 1.239 48 W CB 1.027 30.453 29.460 -0.055 0.000 1.304 48 W HN 0.368 nan 8.180 nan 0.000 0.437 49 V N 7.717 127.187 119.914 -0.740 0.000 2.588 49 V HA 0.470 4.589 4.120 -0.001 0.000 0.304 49 V C -0.984 174.359 176.094 -1.250 0.000 1.042 49 V CA -1.056 60.731 62.300 -0.855 0.000 0.877 49 V CB 1.449 32.745 31.823 -0.878 0.000 0.996 49 V HN 0.403 nan 8.190 nan 0.000 0.425 50 L N 4.652 125.362 121.223 -0.855 0.000 2.329 50 L HA 0.952 5.292 4.340 -0.001 0.000 0.279 50 L C 0.016 176.758 176.870 -0.213 0.000 1.014 50 L CA 0.610 55.090 54.840 -0.600 0.000 0.814 50 L CB 1.850 43.507 42.059 -0.669 0.000 1.257 50 L HN 0.990 nan 8.230 nan 0.000 0.424 51 S N 0.897 116.629 115.700 0.054 0.000 2.636 51 S HA 0.631 5.101 4.470 -0.001 0.000 0.268 51 S C -0.433 174.319 174.600 0.252 0.000 1.159 51 S CA -0.243 58.054 58.200 0.162 0.000 0.815 51 S CB 0.764 64.106 63.200 0.238 0.000 1.130 51 S HN 0.893 nan 8.310 nan 0.000 0.471 52 T N -0.909 113.768 114.554 0.205 0.000 2.813 52 T HA 0.620 4.969 4.350 -0.001 0.000 0.297 52 T C 1.676 176.396 174.700 0.032 0.000 1.036 52 T CA -0.161 62.013 62.100 0.123 0.000 1.044 52 T CB 0.378 69.279 68.868 0.055 0.000 0.993 52 T HN 1.426 nan 8.240 nan 0.000 0.535 53 A N 1.345 124.141 122.820 -0.039 0.000 1.877 53 A HA 0.175 4.495 4.320 -0.001 0.000 0.216 53 A C 2.654 180.191 177.584 -0.078 0.000 1.186 53 A CA 1.732 53.727 52.037 -0.069 0.000 0.620 53 A CB -1.543 17.407 19.000 -0.084 0.000 0.822 53 A HN 1.276 nan 8.150 nan 0.000 0.443 54 A N -0.609 122.175 122.820 -0.060 0.000 2.067 54 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 54 A C 1.529 179.081 177.584 -0.052 0.000 1.158 54 A CA 1.789 53.793 52.037 -0.055 0.000 0.661 54 A CB -0.374 18.601 19.000 -0.041 0.000 0.801 54 A HN 0.435 nan 8.150 nan 0.000 0.452 55 D N -1.392 118.986 120.400 -0.037 0.000 2.354 55 D HA 0.034 4.673 4.640 -0.001 0.000 0.209 55 D C 1.693 177.957 176.300 -0.061 0.000 1.015 55 D CA 0.376 54.362 54.000 -0.024 0.000 0.867 55 D CB -0.154 40.660 40.800 0.023 0.000 0.933 55 D HN 0.526 nan 8.370 nan 0.000 0.520 56 M N 0.256 119.767 119.600 -0.149 0.000 2.065 56 M HA -0.273 4.207 4.480 -0.001 0.000 0.259 56 M C 2.107 178.193 176.300 -0.356 0.000 1.071 56 M CA 1.676 56.738 55.300 -0.396 0.000 1.109 56 M CB 0.009 32.246 32.600 -0.606 0.000 1.313 56 M HN -0.126 nan 8.290 nan 0.000 0.408 57 Q N -0.612 119.041 119.800 -0.245 0.000 2.152 57 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 57 Q C 1.826 177.761 176.000 -0.109 0.000 0.985 57 Q CA 1.769 57.468 55.803 -0.173 0.000 0.863 57 Q CB -0.350 28.316 28.738 -0.121 0.000 0.904 57 Q HN 0.771 nan 8.270 nan 0.000 0.422 58 G N -0.708 108.044 108.800 -0.079 0.000 2.394 58 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 58 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 58 G C 1.379 176.271 174.900 -0.014 0.000 1.165 58 G CA 0.749 45.827 45.100 -0.037 0.000 0.784 58 G HN 0.272 nan 8.290 nan 0.000 0.535 59 V N 0.538 120.453 119.914 0.002 0.000 2.407 59 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 59 V C 2.997 179.140 176.094 0.082 0.000 1.055 59 V CA 1.376 63.719 62.300 0.073 0.000 1.049 59 V CB -0.199 31.744 31.823 0.199 0.000 0.662 59 V HN 0.240 nan 8.190 nan 0.000 0.455 60 V N 0.812 120.736 119.914 0.018 0.000 2.244 60 V HA -0.254 3.865 4.120 -0.001 0.000 0.244 60 V C 2.811 178.905 176.094 0.000 0.000 1.042 60 V CA 2.623 64.928 62.300 0.009 0.000 1.006 60 V CB -1.244 30.510 31.823 -0.116 0.000 0.641 60 V HN 0.809 nan 8.190 nan 0.000 0.446 61 T N -1.564 112.978 114.554 -0.022 0.000 2.684 61 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 61 T C 1.557 176.264 174.700 0.012 0.000 1.036 61 T CA 1.822 63.916 62.100 -0.010 0.000 1.148 61 T CB -0.555 68.302 68.868 -0.019 0.000 0.863 61 T HN 0.387 nan 8.240 nan 0.000 0.436 62 D N 1.522 121.930 120.400 0.014 0.000 2.178 62 D HA 0.079 4.719 4.640 -0.001 0.000 0.202 62 D C 2.389 178.711 176.300 0.037 0.000 0.974 62 D CA 1.160 55.172 54.000 0.020 0.000 0.841 62 D CB -0.887 39.922 40.800 0.015 0.000 0.953 62 D HN 0.579 nan 8.370 nan 0.000 0.478 63 G N 0.455 109.288 108.800 0.054 0.000 2.404 63 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 63 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 63 G C 1.635 176.626 174.900 0.151 0.000 1.174 63 G CA 0.415 45.568 45.100 0.088 0.000 0.780 63 G HN 0.189 nan 8.290 nan 0.000 0.537 64 M N 0.913 120.587 119.600 0.123 0.000 2.149 64 M HA -0.021 4.458 4.480 -0.001 0.000 0.261 64 M C 3.038 179.429 176.300 0.152 0.000 1.064 64 M CA 1.352 56.751 55.300 0.165 0.000 1.102 64 M CB -0.287 32.338 32.600 0.041 0.000 1.369 64 M HN 0.316 nan 8.290 nan 0.000 0.408 65 A N -0.177 122.691 122.820 0.079 0.000 1.883 65 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 65 A C 2.291 179.897 177.584 0.036 0.000 1.186 65 A CA 2.212 54.279 52.037 0.049 0.000 0.624 65 A CB -0.910 18.107 19.000 0.027 0.000 0.822 65 A HN 0.441 nan 8.150 nan 0.000 0.444 66 S N -1.156 114.563 115.700 0.031 0.000 2.419 66 S HA 0.267 4.737 4.470 -0.001 0.000 0.235 66 S C 1.245 175.808 174.600 -0.063 0.000 1.019 66 S CA 1.060 59.253 58.200 -0.010 0.000 0.982 66 S CB -0.781 62.410 63.200 -0.014 0.000 0.789 66 S HN 1.819 nan 8.310 nan 0.000 0.490 67 G N 0.398 109.161 108.800 -0.061 0.000 2.781 67 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.683 67 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.683 67 G C 0.173 174.603 174.900 -0.784 0.000 1.390 67 G CA -0.229 44.708 45.100 -0.272 0.000 0.850 67 G HN 0.367 nan 8.290 nan 0.000 0.557 68 L N 0.497 121.068 121.223 -1.087 0.000 2.021 68 L HA -0.096 4.243 4.340 -0.001 0.000 0.215 68 L C 2.629 179.226 176.870 -0.456 0.000 1.074 68 L CA 3.437 57.671 54.840 -1.010 0.000 0.760 68 L CB -0.777 41.017 42.059 -0.443 0.000 0.889 68 L HN 0.847 nan 8.230 nan 0.000 0.433 69 D N -1.138 119.096 120.400 -0.276 0.000 2.384 69 D HA -0.191 4.449 4.640 -0.001 0.000 0.222 69 D C 1.227 177.448 176.300 -0.133 0.000 0.976 69 D CA 1.139 55.046 54.000 -0.154 0.000 0.915 69 D CB -0.449 40.289 40.800 -0.102 0.000 0.896 69 D HN 0.463 nan 8.370 nan 0.000 0.523 70 K N -0.073 120.220 120.400 -0.180 0.000 2.537 70 K HA 0.075 4.395 4.320 -0.001 0.000 0.206 70 K C -0.579 175.957 176.600 -0.107 0.000 1.041 70 K CA -0.246 55.973 56.287 -0.114 0.000 1.090 70 K CB 0.698 33.142 32.500 -0.094 0.000 0.833 70 K HN -0.207 nan 8.250 nan 0.000 0.493 71 D N 0.165 120.484 120.400 -0.135 0.000 2.945 71 D HA -0.213 4.426 4.640 -0.001 0.000 0.225 71 D C -0.880 175.453 176.300 0.055 0.000 1.158 71 D CA 0.888 54.868 54.000 -0.033 0.000 0.805 71 D CB -1.537 39.282 40.800 0.031 0.000 1.098 71 D HN 0.358 nan 8.370 nan 0.000 0.426 72 Y N -2.630 117.655 120.300 -0.024 0.000 3.389 72 Y HA -0.270 4.280 4.550 -0.001 0.000 0.213 72 Y C 0.263 176.138 175.900 -0.042 0.000 1.272 72 Y CA 0.626 58.707 58.100 -0.031 0.000 1.444 72 Y CB -1.493 36.946 38.460 -0.034 0.000 1.445 72 Y HN 0.332 nan 8.280 nan 0.000 0.583 73 L N 0.114 121.355 121.223 0.029 0.000 2.436 73 L HA 0.350 4.689 4.340 -0.001 0.000 0.268 73 L C 0.161 177.007 176.870 -0.041 0.000 0.974 73 L CA -1.151 53.668 54.840 -0.036 0.000 0.826 73 L CB 2.169 44.127 42.059 -0.168 0.000 1.291 73 L HN 0.036 nan 8.230 nan 0.000 0.406 74 K N 4.344 124.729 120.400 -0.024 0.000 2.402 74 K HA 0.221 4.540 4.320 -0.001 0.000 0.285 74 K C -2.292 174.290 176.600 -0.029 0.000 1.054 74 K CA -1.177 55.100 56.287 -0.017 0.000 1.001 74 K CB 0.672 33.171 32.500 -0.002 0.000 0.946 74 K HN 0.158 nan 8.250 nan 0.000 0.473 75 P HA -0.105 nan 4.420 nan 0.000 0.264 75 P C -0.899 176.400 177.300 -0.001 0.000 1.183 75 P CA 0.453 63.545 63.100 -0.014 0.000 0.763 75 P CB 0.354 32.050 31.700 -0.007 0.000 0.807 76 D N 0.112 120.519 120.400 0.013 0.000 2.751 76 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 76 D C -0.219 176.092 176.300 0.019 0.000 1.149 76 D CA 1.037 55.051 54.000 0.024 0.000 0.682 76 D CB -0.666 40.147 40.800 0.021 0.000 1.068 76 D HN 0.434 nan 8.370 nan 0.000 0.429 77 D N -0.192 120.214 120.400 0.010 0.000 2.343 77 D HA 0.089 4.729 4.640 -0.001 0.000 0.255 77 D C 1.393 177.707 176.300 0.024 0.000 1.187 77 D CA 0.310 54.316 54.000 0.011 0.000 0.875 77 D CB 0.937 41.736 40.800 -0.002 0.000 1.136 77 D HN 0.145 nan 8.370 nan 0.000 0.469 78 S N 3.829 119.544 115.700 0.025 0.000 2.461 78 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 78 S C 1.562 176.181 174.600 0.030 0.000 1.005 78 S CA 0.260 58.477 58.200 0.029 0.000 0.942 78 S CB 0.071 63.286 63.200 0.025 0.000 0.776 78 S HN 0.481 nan 8.310 nan 0.000 0.514 79 R N 0.727 121.246 120.500 0.031 0.000 2.235 79 R HA 0.165 4.504 4.340 -0.001 0.000 0.213 79 R C -0.221 176.104 176.300 0.042 0.000 1.059 79 R CA 0.366 56.489 56.100 0.039 0.000 0.997 79 R CB -0.240 30.084 30.300 0.041 0.000 0.884 79 R HN 0.282 nan 8.270 nan 0.000 0.462 80 V N 2.080 122.012 119.914 0.031 0.000 2.389 80 V HA 0.064 4.183 4.120 -0.001 0.000 0.264 80 V C 1.388 177.481 176.094 -0.002 0.000 1.049 80 V CA 0.021 62.330 62.300 0.015 0.000 0.932 80 V CB 1.088 32.922 31.823 0.018 0.000 1.011 80 V HN 0.193 nan 8.190 nan 0.000 0.475 81 I N 3.590 124.115 120.570 -0.076 0.000 2.439 81 I HA 0.135 4.305 4.170 -0.001 0.000 0.251 81 I C 1.084 177.094 176.117 -0.178 0.000 1.139 81 I CA 1.234 62.446 61.300 -0.147 0.000 1.438 81 I CB 0.054 37.884 38.000 -0.284 0.000 1.085 81 I HN 0.723 nan 8.210 nan 0.000 0.427 82 A N -0.085 122.629 122.820 -0.177 0.000 2.590 82 A HA 0.658 4.978 4.320 -0.001 0.000 0.294 82 A C -1.367 176.230 177.584 0.021 0.000 1.046 82 A CA -0.543 51.433 52.037 -0.101 0.000 0.684 82 A CB 0.830 19.689 19.000 -0.234 0.000 1.279 82 A HN 0.461 nan 8.150 nan 0.000 0.415 83 H N -1.622 117.483 119.070 0.059 0.000 3.037 83 H HA 0.770 5.326 4.556 -0.001 0.000 0.336 83 H C -0.340 175.086 175.328 0.163 0.000 1.323 83 H CA -0.149 55.951 56.048 0.087 0.000 1.159 83 H CB 0.745 30.494 29.762 -0.020 0.000 1.882 83 H HN 1.032 nan 8.280 nan 0.000 0.535 84 T N -1.097 113.642 114.554 0.309 0.000 2.897 84 T HA 0.454 4.803 4.350 -0.001 0.000 0.278 84 T C 0.120 175.003 174.700 0.305 0.000 0.981 84 T CA -1.007 61.225 62.100 0.219 0.000 0.973 84 T CB 1.243 70.253 68.868 0.236 0.000 1.092 84 T HN 0.893 nan 8.240 nan 0.000 0.543 85 K N -0.024 120.502 120.400 0.210 0.000 2.117 85 K HA 0.554 4.874 4.320 -0.001 0.000 0.240 85 K C -0.455 176.264 176.600 0.199 0.000 1.031 85 K CA -1.035 55.374 56.287 0.204 0.000 0.909 85 K CB 0.358 32.938 32.500 0.134 0.000 1.097 85 K HN 0.437 nan 8.250 nan 0.000 0.492 86 L N 2.172 123.500 121.223 0.174 0.000 2.331 86 L HA 0.340 4.680 4.340 -0.001 0.000 0.278 86 L C -0.486 176.487 176.870 0.171 0.000 1.106 86 L CA -0.063 54.892 54.840 0.191 0.000 0.824 86 L CB 0.392 42.559 42.059 0.181 0.000 1.142 86 L HN 0.706 nan 8.230 nan 0.000 0.443 87 I N 1.463 122.160 120.570 0.211 0.000 2.785 87 I HA 0.920 5.090 4.170 -0.001 0.000 0.302 87 I C 0.108 176.360 176.117 0.225 0.000 1.069 87 I CA -0.697 60.717 61.300 0.190 0.000 1.045 87 I CB 1.951 40.073 38.000 0.203 0.000 1.236 87 I HN 0.619 nan 8.210 nan 0.000 0.429 88 G N 1.705 110.557 108.800 0.086 0.000 2.705 88 G HA2 0.527 4.487 3.960 -0.001 0.000 0.299 88 G HA3 0.527 4.487 3.960 -0.001 0.000 0.299 88 G C -0.466 174.154 174.900 -0.466 0.000 1.315 88 G CA -0.584 44.455 45.100 -0.102 0.000 1.045 88 G HN 0.953 nan 8.290 nan 0.000 0.517 89 S N -1.326 113.818 115.700 -0.927 0.000 2.558 89 S HA 0.378 4.847 4.470 -0.001 0.000 0.291 89 S C 1.504 175.958 174.600 -0.243 0.000 1.306 89 S CA 0.857 58.613 58.200 -0.740 0.000 1.056 89 S CB 0.711 63.655 63.200 -0.426 0.000 0.836 89 S HN 2.545 nan 8.310 nan 0.000 0.504 90 G N 1.913 110.653 108.800 -0.100 0.000 2.267 90 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 90 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 90 G C -0.103 174.796 174.900 -0.002 0.000 0.998 90 G CA 0.394 45.477 45.100 -0.030 0.000 0.620 90 G HN 0.837 nan 8.290 nan 0.000 0.529 91 E N 0.569 120.771 120.200 0.004 0.000 2.280 91 E HA 0.623 4.972 4.350 -0.001 0.000 0.264 91 E C 0.289 176.935 176.600 0.076 0.000 1.064 91 E CA -0.282 56.140 56.400 0.037 0.000 0.900 91 E CB 0.896 30.620 29.700 0.040 0.000 1.123 91 E HN 0.587 nan 8.360 nan 0.000 0.418 92 K N 0.565 121.003 120.400 0.063 0.000 2.556 92 K HA 0.637 4.956 4.320 -0.001 0.000 0.274 92 K C -1.738 174.891 176.600 0.049 0.000 0.966 92 K CA -0.894 55.431 56.287 0.063 0.000 0.865 92 K CB 2.187 34.708 32.500 0.035 0.000 1.444 92 K HN 0.353 nan 8.250 nan 0.000 0.433 93 D N -0.164 120.260 120.400 0.040 0.000 2.803 93 D HA 0.381 5.020 4.640 -0.001 0.000 0.218 93 D C -1.708 174.584 176.300 -0.013 0.000 1.245 93 D CA -0.184 53.832 54.000 0.026 0.000 0.821 93 D CB 2.564 43.403 40.800 0.064 0.000 1.626 93 D HN 0.571 nan 8.370 nan 0.000 0.487 94 S N 0.727 116.405 115.700 -0.036 0.000 2.536 94 S HA 0.782 5.252 4.470 -0.001 0.000 0.298 94 S C -1.335 173.227 174.600 -0.063 0.000 1.083 94 S CA -0.752 57.398 58.200 -0.084 0.000 0.995 94 S CB 1.955 65.092 63.200 -0.105 0.000 1.058 94 S HN 0.398 nan 8.310 nan 0.000 0.488 95 V N 2.327 122.195 119.914 -0.077 0.000 2.841 95 V HA 0.761 4.881 4.120 -0.001 0.000 0.310 95 V C -1.178 174.918 176.094 0.002 0.000 1.090 95 V CA -0.102 62.192 62.300 -0.010 0.000 0.930 95 V CB 2.307 34.170 31.823 0.067 0.000 1.014 95 V HN 0.948 nan 8.190 nan 0.000 0.425 96 T N 7.345 121.916 114.554 0.029 0.000 2.848 96 T HA 0.726 5.075 4.350 -0.001 0.000 0.285 96 T C -0.899 173.873 174.700 0.121 0.000 0.995 96 T CA -0.158 61.934 62.100 -0.012 0.000 0.970 96 T CB 1.091 69.902 68.868 -0.096 0.000 0.976 96 T HN 0.698 nan 8.240 nan 0.000 0.441 97 F N -0.398 119.570 119.950 0.030 0.000 2.620 97 F HA 0.812 5.339 4.527 -0.001 0.000 0.320 97 F C -0.738 175.089 175.800 0.044 0.000 1.069 97 F CA -1.474 56.548 58.000 0.038 0.000 0.953 97 F CB 0.833 39.869 39.000 0.060 0.000 1.322 97 F HN 0.283 nan 8.300 nan 0.000 0.479 98 D N 0.949 121.451 120.400 0.169 0.000 2.264 98 D HA 0.336 4.975 4.640 -0.001 0.000 0.250 98 D C 0.909 177.286 176.300 0.129 0.000 1.113 98 D CA -0.282 53.754 54.000 0.060 0.000 0.871 98 D CB 2.065 42.904 40.800 0.066 0.000 1.167 98 D HN 0.481 nan 8.370 nan 0.000 0.447 99 V N 2.023 121.945 119.914 0.014 0.000 2.720 99 V HA -0.216 3.903 4.120 -0.001 0.000 0.256 99 V C 1.976 178.119 176.094 0.082 0.000 1.082 99 V CA 1.435 63.767 62.300 0.052 0.000 1.101 99 V CB -0.392 31.426 31.823 -0.009 0.000 0.693 99 V HN 0.564 nan 8.190 nan 0.000 0.479 100 S N -0.205 115.536 115.700 0.067 0.000 2.440 100 S HA -0.214 4.256 4.470 -0.001 0.000 0.238 100 S C 1.860 176.504 174.600 0.073 0.000 1.010 100 S CA 1.252 59.489 58.200 0.061 0.000 0.972 100 S CB -0.278 62.952 63.200 0.049 0.000 0.774 100 S HN 0.660 nan 8.310 nan 0.000 0.501 101 K N 0.442 120.898 120.400 0.093 0.000 2.365 101 K HA 0.101 4.420 4.320 -0.001 0.000 0.199 101 K C 0.123 176.735 176.600 0.020 0.000 1.045 101 K CA 0.476 56.800 56.287 0.063 0.000 0.962 101 K CB -0.107 32.432 32.500 0.066 0.000 0.759 101 K HN 0.346 nan 8.250 nan 0.000 0.469 102 L N 1.602 122.844 121.223 0.032 0.000 2.307 102 L HA 0.271 4.610 4.340 -0.001 0.000 0.282 102 L C -0.250 176.726 176.870 0.176 0.000 1.051 102 L CA -0.698 54.150 54.840 0.014 0.000 0.804 102 L CB 1.299 43.337 42.059 -0.034 0.000 1.197 102 L HN -0.122 nan 8.230 nan 0.000 0.431 103 K N 2.227 122.831 120.400 0.339 0.000 2.185 103 K HA 0.254 4.573 4.320 -0.001 0.000 0.269 103 K C -0.485 176.224 176.600 0.182 0.000 0.987 103 K CA -0.621 55.792 56.287 0.210 0.000 0.865 103 K CB 1.868 34.468 32.500 0.166 0.000 1.090 103 K HN 0.473 nan 8.250 nan 0.000 0.450 104 E N 1.131 121.396 120.200 0.109 0.000 2.351 104 E HA 0.024 4.373 4.350 -0.001 0.000 0.266 104 E C 0.601 177.229 176.600 0.047 0.000 1.031 104 E CA 0.750 57.196 56.400 0.078 0.000 0.911 104 E CB 0.200 29.931 29.700 0.052 0.000 0.986 104 E HN 0.843 nan 8.360 nan 0.000 0.446 105 G N 4.064 112.884 108.800 0.033 0.000 2.352 105 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.204 105 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.204 105 G C 0.189 175.060 174.900 -0.048 0.000 1.004 105 G CA 0.042 45.140 45.100 -0.002 0.000 0.648 105 G HN 0.584 nan 8.290 nan 0.000 0.491 106 E N 0.979 121.119 120.200 -0.099 0.000 2.301 106 E HA 0.518 4.868 4.350 -0.001 0.000 0.275 106 E C -0.068 176.324 176.600 -0.346 0.000 1.030 106 E CA -0.501 55.740 56.400 -0.265 0.000 0.852 106 E CB 0.626 30.066 29.700 -0.433 0.000 1.060 106 E HN 0.294 nan 8.360 nan 0.000 0.401 107 Q N 4.133 123.762 119.800 -0.286 0.000 2.406 107 Q HA 0.134 4.474 4.340 -0.001 0.000 0.242 107 Q C -1.368 174.499 176.000 -0.221 0.000 1.036 107 Q CA -0.470 55.230 55.803 -0.171 0.000 0.904 107 Q CB 0.326 29.017 28.738 -0.079 0.000 1.244 107 Q HN 0.491 nan 8.270 nan 0.000 0.478 108 Y N 1.897 122.215 120.300 0.030 0.000 2.299 108 Y HA 0.231 4.781 4.550 -0.000 0.000 0.335 108 Y C 0.552 176.480 175.900 0.047 0.000 1.287 108 Y CA -0.215 57.904 58.100 0.032 0.000 1.424 108 Y CB 0.740 39.220 38.460 0.033 0.000 1.326 108 Y HN 0.445 nan 8.280 nan 0.000 0.567 109 M N 3.090 122.822 119.600 0.221 0.000 2.393 109 M HA 0.332 4.811 4.480 -0.001 0.000 0.316 109 M C -1.145 175.291 176.300 0.228 0.000 1.087 109 M CA -0.822 54.562 55.300 0.140 0.000 0.937 109 M CB 1.396 34.030 32.600 0.056 0.000 1.668 109 M HN 0.607 nan 8.290 nan 0.000 0.438 110 F N 2.040 122.032 119.950 0.071 0.000 2.522 110 F HA 0.968 5.494 4.527 -0.001 0.000 0.324 110 F C -1.216 174.592 175.800 0.012 0.000 1.077 110 F CA -1.240 56.565 58.000 -0.324 0.000 0.944 110 F CB 1.272 39.918 39.000 -0.590 0.000 1.175 110 F HN 0.534 nan 8.300 nan 0.000 0.468 111 F N 0.197 120.098 119.950 -0.082 0.000 2.858 111 F HA 0.562 5.089 4.527 -0.000 0.000 0.319 111 F C -1.659 174.268 175.800 0.212 0.000 1.166 111 F CA -2.098 55.963 58.000 0.101 0.000 0.899 111 F CB 0.450 39.417 39.000 -0.056 0.000 1.332 111 F HN 0.841 nan 8.300 nan 0.000 0.461 112 C N 1.973 121.492 119.300 0.365 0.000 2.303 112 C HA 0.553 5.013 4.460 -0.001 0.000 0.326 112 C C 1.636 176.715 174.990 0.149 0.000 1.285 112 C CA 0.637 59.776 59.018 0.202 0.000 1.675 112 C CB 0.249 28.031 27.740 0.070 0.000 2.289 112 C HN 1.073 nan 8.230 nan 0.000 0.512 113 T N 2.893 117.512 114.554 0.108 0.000 2.777 113 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 113 T C -0.621 173.973 174.700 -0.175 0.000 1.040 113 T CA 1.760 63.908 62.100 0.081 0.000 1.141 113 T CB -1.273 67.662 68.868 0.113 0.000 0.868 113 T HN 0.722 nan 8.240 nan 0.000 0.444 114 P HA -0.016 nan 4.420 nan 0.000 0.225 114 P C -0.236 176.576 177.300 -0.814 0.000 1.156 114 P CA 1.130 63.731 63.100 -0.831 0.000 0.787 114 P CB -0.284 30.667 31.700 -1.248 0.000 0.802 115 H N 0.219 119.066 119.070 -0.371 0.000 2.348 115 H HA 0.220 4.775 4.556 -0.001 0.000 0.232 115 H C -1.667 173.169 175.328 -0.820 0.000 1.419 115 H CA -1.855 53.722 56.048 -0.786 0.000 1.416 115 H CB 0.610 29.857 29.762 -0.858 0.000 1.510 115 H HN 0.085 nan 8.280 nan 0.000 0.507 116 P HA -0.229 nan 4.420 nan 0.000 0.223 116 P C 1.084 178.278 177.300 -0.176 0.000 1.144 116 P CA 1.011 63.995 63.100 -0.194 0.000 0.783 116 P CB -0.109 31.513 31.700 -0.129 0.000 0.771 117 F N -2.039 117.928 119.950 0.029 0.000 2.604 117 F HA 0.172 4.699 4.527 -0.001 0.000 0.298 117 F C 1.270 177.077 175.800 0.011 0.000 1.131 117 F CA -0.212 57.791 58.000 0.005 0.000 1.457 117 F CB -1.579 37.420 39.000 -0.001 0.000 1.095 117 F HN -0.259 nan 8.300 nan 0.000 0.574 118 M N 3.385 122.853 119.600 -0.218 0.000 2.151 118 M HA 0.290 4.770 4.480 -0.001 0.000 0.349 118 M C -0.440 175.959 176.300 0.164 0.000 1.284 118 M CA 0.126 55.365 55.300 -0.102 0.000 1.173 118 M CB 0.567 32.839 32.600 -0.547 0.000 1.469 118 M HN 0.267 nan 8.290 nan 0.000 0.439 119 K N 1.604 122.106 120.400 0.170 0.000 2.533 119 K HA 0.966 5.286 4.320 -0.001 0.000 0.284 119 K C -0.896 175.468 176.600 -0.394 0.000 1.025 119 K CA -1.178 55.081 56.287 -0.047 0.000 0.900 119 K CB 1.986 34.447 32.500 -0.065 0.000 1.519 119 K HN 0.547 nan 8.250 nan 0.000 0.432 120 G N -0.088 108.068 108.800 -1.074 0.000 2.550 120 G HA2 0.499 4.458 3.960 -0.001 0.000 0.293 120 G HA3 0.499 4.458 3.960 -0.001 0.000 0.293 120 G C -1.346 173.127 174.900 -0.711 0.000 1.402 120 G CA -0.433 44.078 45.100 -0.981 0.000 0.784 120 G HN 0.832 nan 8.290 nan 0.000 0.482 121 T N -1.943 112.547 114.554 -0.108 0.000 2.943 121 T HA 0.763 5.113 4.350 -0.001 0.000 0.284 121 T C -0.503 174.412 174.700 0.360 0.000 1.015 121 T CA -0.691 61.471 62.100 0.104 0.000 1.042 121 T CB 1.859 70.773 68.868 0.078 0.000 1.055 121 T HN 1.046 nan 8.240 nan 0.000 0.500 122 L N 2.215 123.634 121.223 0.326 0.000 2.470 122 L HA 0.727 5.067 4.340 -0.001 0.000 0.268 122 L C -0.661 176.370 176.870 0.267 0.000 0.964 122 L CA -0.291 54.742 54.840 0.321 0.000 0.839 122 L CB 2.093 44.373 42.059 0.368 0.000 1.276 122 L HN 1.215 nan 8.230 nan 0.000 0.403 123 T N 1.890 116.547 114.554 0.172 0.000 2.903 123 T HA 0.554 4.904 4.350 -0.001 0.000 0.299 123 T C -1.241 173.511 174.700 0.086 0.000 1.093 123 T CA -0.734 61.459 62.100 0.156 0.000 1.002 123 T CB 1.717 70.642 68.868 0.095 0.000 1.127 123 T HN 0.492 nan 8.240 nan 0.000 0.488 124 L N 1.929 123.214 121.223 0.104 0.000 2.264 124 L HA 0.708 5.047 4.340 -0.001 0.000 0.289 124 L C -0.126 176.766 176.870 0.038 0.000 1.044 124 L CA 0.129 54.999 54.840 0.050 0.000 0.807 124 L CB 0.420 42.528 42.059 0.082 0.000 1.192 124 L HN 0.804 nan 8.230 nan 0.000 0.425 125 K N 0.000 120.409 120.400 0.016 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 125 K CA 0.000 56.298 56.287 0.018 0.000 0.838 125 K CB 0.000 32.511 32.500 0.018 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543