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 1f6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 Q N 3.813 123.642 119.800 0.047 0.000 2.256 2 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 2 Q C -0.202 175.835 176.000 0.061 0.000 0.916 2 Q CA -0.461 55.383 55.803 0.068 0.000 0.932 2 Q CB 1.452 30.233 28.738 0.072 0.000 1.207 2 Q HN 0.619 nan 8.270 nan 0.000 0.426 3 L N 0.737 122.007 121.223 0.078 0.000 2.304 3 L HA 0.600 4.940 4.340 0.000 0.000 0.268 3 L C 0.623 177.480 176.870 -0.022 0.000 1.010 3 L CA -0.898 53.944 54.840 0.004 0.000 0.813 3 L CB 1.737 43.762 42.059 -0.056 0.000 1.315 3 L HN 0.611 nan 8.230 nan 0.000 0.445 4 T N -3.866 110.615 114.554 -0.121 0.000 2.952 4 T HA 0.297 4.647 4.350 0.000 0.000 0.286 4 T C 0.705 175.177 174.700 -0.380 0.000 1.024 4 T CA -0.815 61.199 62.100 -0.143 0.000 1.029 4 T CB 2.001 70.834 68.868 -0.059 0.000 1.094 4 T HN 0.623 nan 8.240 nan 0.000 0.515 5 K N -0.220 119.993 120.400 -0.311 0.000 2.032 5 K HA -0.194 4.126 4.320 0.000 0.000 0.218 5 K C 2.038 178.567 176.600 -0.118 0.000 1.054 5 K CA 2.260 58.393 56.287 -0.256 0.000 0.941 5 K CB -0.640 31.865 32.500 0.008 0.000 0.720 5 K HN 0.746 nan 8.250 nan 0.000 0.449 6 c N 0.822 119.377 118.600 -0.075 0.000 2.448 6 c HA 0.003 4.573 4.570 0.000 0.000 0.280 6 c C 2.112 176.225 174.090 0.038 0.000 1.398 6 c CA 0.454 56.775 56.329 -0.013 0.000 1.774 6 c CB -0.775 41.690 42.510 -0.074 0.000 1.888 6 c HN 0.543 nan 8.230 nan 0.000 0.519 7 E N 0.354 120.531 120.200 -0.038 0.000 2.107 7 E HA -0.119 4.231 4.350 0.000 0.000 0.191 7 E C 2.123 178.704 176.600 -0.031 0.000 0.982 7 E CA 0.925 57.309 56.400 -0.027 0.000 0.809 7 E CB -0.072 29.596 29.700 -0.054 0.000 0.756 7 E HN 0.463 nan 8.360 nan 0.000 0.459 8 V N 1.054 120.907 119.914 -0.101 0.000 2.358 8 V HA -0.227 3.893 4.120 0.000 0.000 0.246 8 V C 1.963 178.059 176.094 0.003 0.000 1.047 8 V CA 1.548 63.785 62.300 -0.104 0.000 1.035 8 V CB -0.465 31.208 31.823 -0.249 0.000 0.658 8 V HN 0.219 nan 8.190 nan 0.000 0.452 9 F N 1.113 121.023 119.950 -0.067 0.000 2.095 9 F HA -0.224 4.303 4.527 0.000 0.000 0.298 9 F C 2.703 178.500 175.800 -0.005 0.000 1.104 9 F CA 2.315 60.313 58.000 -0.002 0.000 1.232 9 F CB -0.206 38.801 39.000 0.011 0.000 0.987 9 F HN -0.061 nan 8.300 nan 0.000 0.475 10 R N 0.714 121.345 120.500 0.219 0.000 2.075 10 R HA -0.135 4.205 4.340 0.000 0.000 0.232 10 R C 1.817 178.122 176.300 0.009 0.000 1.126 10 R CA 1.904 58.078 56.100 0.122 0.000 0.963 10 R CB -0.461 29.903 30.300 0.107 0.000 0.858 10 R HN 0.410 nan 8.270 nan 0.000 0.435 11 E N 0.281 120.472 120.200 -0.015 0.000 2.427 11 E HA -0.046 4.304 4.350 0.000 0.000 0.196 11 E C 1.276 177.829 176.600 -0.078 0.000 1.028 11 E CA 0.386 56.761 56.400 -0.041 0.000 0.864 11 E CB 0.232 29.910 29.700 -0.036 0.000 0.813 11 E HN 0.391 nan 8.360 nan 0.000 0.514 12 L N 0.700 121.853 121.223 -0.118 0.000 2.741 12 L HA 0.149 4.489 4.340 0.000 0.000 0.237 12 L C 1.907 178.663 176.870 -0.191 0.000 1.178 12 L CA -0.167 54.572 54.840 -0.169 0.000 0.973 12 L CB 0.055 42.002 42.059 -0.186 0.000 1.255 12 L HN -0.042 nan 8.230 nan 0.000 0.498 13 K N 0.752 121.058 120.400 -0.157 0.000 2.127 13 K HA -0.218 4.102 4.320 0.000 0.000 0.208 13 K C 1.029 177.570 176.600 -0.098 0.000 1.047 13 K CA 1.579 57.785 56.287 -0.135 0.000 0.927 13 K CB 0.083 32.539 32.500 -0.074 0.000 0.716 13 K HN 0.329 nan 8.250 nan 0.000 0.450 14 D N 0.518 120.856 120.400 -0.103 0.000 2.309 14 D HA -0.092 4.548 4.640 0.000 0.000 0.212 14 D C 1.580 177.816 176.300 -0.106 0.000 0.968 14 D CA 0.622 54.566 54.000 -0.094 0.000 0.882 14 D CB 0.084 40.813 40.800 -0.117 0.000 0.918 14 D HN 0.211 nan 8.370 nan 0.000 0.503 15 L N -0.086 121.048 121.223 -0.149 0.000 2.529 15 L HA 0.044 4.384 4.340 0.000 0.000 0.223 15 L C 1.146 178.076 176.870 0.100 0.000 1.113 15 L CA -0.075 54.697 54.840 -0.113 0.000 0.861 15 L CB 0.111 41.909 42.059 -0.435 0.000 1.012 15 L HN -0.224 nan 8.230 nan 0.000 0.461 16 K N 1.405 121.825 120.400 0.033 0.000 2.405 16 K HA -0.031 4.289 4.320 0.000 0.000 0.276 16 K C 1.106 177.764 176.600 0.098 0.000 1.099 16 K CA 1.054 57.373 56.287 0.054 0.000 1.120 16 K CB 0.098 32.588 32.500 -0.016 0.000 0.877 16 K HN 0.356 nan 8.250 nan 0.000 0.472 17 G N 3.976 112.845 108.800 0.115 0.000 2.245 17 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 17 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 17 G C 0.111 175.061 174.900 0.083 0.000 0.985 17 G CA 0.546 45.694 45.100 0.080 0.000 0.625 17 G HN 0.750 nan 8.290 nan 0.000 0.536 18 Y N 1.529 121.856 120.300 0.045 0.000 2.717 18 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 18 Y C 1.601 177.531 175.900 0.049 0.000 1.217 18 Y CA 1.377 59.499 58.100 0.036 0.000 1.506 18 Y CB 0.444 38.918 38.460 0.022 0.000 1.268 18 Y HN 1.388 nan 8.280 nan 0.000 0.561 19 G N 3.411 111.833 108.800 -0.629 0.000 2.166 19 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 19 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 19 G C 0.960 175.787 174.900 -0.121 0.000 0.986 19 G CA 0.738 45.639 45.100 -0.331 0.000 0.683 19 G HN 2.162 nan 8.290 nan 0.000 0.527 20 G N -2.582 106.164 108.800 -0.090 0.000 2.136 20 G HA2 0.113 4.073 3.960 0.000 0.000 0.242 20 G HA3 0.113 4.073 3.960 0.000 0.000 0.242 20 G C 0.818 175.701 174.900 -0.029 0.000 0.989 20 G CA 1.241 46.313 45.100 -0.047 0.000 0.682 20 G HN 2.304 nan 8.290 nan 0.000 0.522 21 V N 0.524 120.434 119.914 -0.007 0.000 2.513 21 V HA 0.893 5.013 4.120 0.000 0.000 0.299 21 V C 0.507 176.612 176.094 0.019 0.000 1.035 21 V CA 0.372 62.635 62.300 -0.062 0.000 0.889 21 V CB 1.794 33.456 31.823 -0.268 0.000 0.988 21 V HN 1.388 nan 8.190 nan 0.000 0.440 22 S N 5.782 121.484 115.700 0.004 0.000 2.632 22 S HA 0.409 4.879 4.470 0.000 0.000 0.271 22 S C 0.997 175.652 174.600 0.092 0.000 1.260 22 S CA -0.560 57.675 58.200 0.060 0.000 1.010 22 S CB 1.354 64.594 63.200 0.067 0.000 0.965 22 S HN 0.882 nan 8.310 nan 0.000 0.534 23 L N 1.097 122.371 121.223 0.085 0.000 2.012 23 L HA -0.017 4.323 4.340 0.000 0.000 0.210 23 L C -0.682 176.268 176.870 0.133 0.000 1.073 23 L CA 1.502 56.356 54.840 0.023 0.000 0.748 23 L CB -1.550 40.294 42.059 -0.357 0.000 0.891 23 L HN 0.559 nan 8.230 nan 0.000 0.431 24 P HA -0.182 nan 4.420 nan 0.000 0.216 24 P C 1.212 178.604 177.300 0.154 0.000 1.150 24 P CA 1.293 64.592 63.100 0.333 0.000 0.837 24 P CB 0.048 31.957 31.700 0.348 0.000 0.786 25 E N -1.704 118.536 120.200 0.067 0.000 2.085 25 E HA -0.200 4.150 4.350 0.000 0.000 0.194 25 E C 1.916 178.451 176.600 -0.109 0.000 0.994 25 E CA 1.130 57.500 56.400 -0.050 0.000 0.801 25 E CB -0.488 29.170 29.700 -0.070 0.000 0.743 25 E HN 0.355 nan 8.360 nan 0.000 0.453 26 W N -0.004 121.274 121.300 -0.037 0.000 2.388 26 W HA -0.147 4.513 4.660 0.000 0.000 0.294 26 W C 2.207 178.685 176.519 -0.069 0.000 1.212 26 W CA 0.259 57.559 57.345 -0.074 0.000 1.271 26 W CB -0.036 29.385 29.460 -0.066 0.000 1.126 26 W HN -0.076 nan 8.180 nan 0.000 0.535 27 V N -0.568 119.487 119.914 0.236 0.000 2.343 27 V HA -0.354 3.766 4.120 0.000 0.000 0.247 27 V C 2.110 178.198 176.094 -0.010 0.000 1.051 27 V CA 1.713 64.166 62.300 0.254 0.000 1.036 27 V CB -1.084 30.992 31.823 0.423 0.000 0.654 27 V HN 0.438 nan 8.190 nan 0.000 0.451 28 c N -0.062 118.240 118.600 -0.497 0.000 2.453 28 c HA -0.165 4.405 4.570 0.000 0.000 0.277 28 c C 3.030 176.868 174.090 -0.420 0.000 1.262 28 c CA 1.964 57.534 56.329 -1.266 0.000 1.718 28 c CB -1.096 40.577 42.510 -1.394 0.000 2.031 28 c HN 0.623 nan 8.230 nan 0.000 0.480 29 T N 0.775 115.220 114.554 -0.181 0.000 2.708 29 T HA -0.169 4.181 4.350 0.000 0.000 0.266 29 T C 1.844 176.538 174.700 -0.009 0.000 1.037 29 T CA 2.573 64.647 62.100 -0.044 0.000 1.146 29 T CB -0.789 68.017 68.868 -0.103 0.000 0.865 29 T HN 0.864 nan 8.240 nan 0.000 0.435 30 T N 0.510 115.073 114.554 0.015 0.000 2.881 30 T HA -0.075 4.275 4.350 0.000 0.000 0.270 30 T C 1.710 176.310 174.700 -0.166 0.000 1.068 30 T CA 0.752 62.807 62.100 -0.075 0.000 1.131 30 T CB -0.713 68.090 68.868 -0.110 0.000 0.871 30 T HN 0.331 nan 8.240 nan 0.000 0.479 31 F N 2.428 122.139 119.950 -0.398 0.000 2.084 31 F HA -0.005 4.522 4.527 0.000 0.000 0.296 31 F C 2.174 177.660 175.800 -0.525 0.000 1.111 31 F CA 1.263 58.771 58.000 -0.820 0.000 1.224 31 F CB -0.640 37.858 39.000 -0.837 0.000 0.991 31 F HN 0.225 nan 8.300 nan 0.000 0.471 32 H N -1.260 117.603 119.070 -0.345 0.000 2.559 32 H HA -0.003 4.553 4.556 0.000 0.000 0.273 32 H C 1.889 177.077 175.328 -0.234 0.000 1.000 32 H CA 1.391 57.248 56.048 -0.318 0.000 1.195 32 H CB -0.040 29.672 29.762 -0.084 0.000 1.368 32 H HN 0.260 nan 8.280 nan 0.000 0.592 33 T N -1.521 112.971 114.554 -0.103 0.000 2.925 33 T HA -0.044 4.306 4.350 0.000 0.000 0.245 33 T C 1.801 176.452 174.700 -0.082 0.000 1.025 33 T CA 1.247 63.337 62.100 -0.015 0.000 1.149 33 T CB 0.126 69.044 68.868 0.083 0.000 0.866 33 T HN 0.418 nan 8.240 nan 0.000 0.437 34 S N -0.560 115.038 115.700 -0.169 0.000 2.787 34 S HA 0.438 4.908 4.470 0.000 0.000 0.255 34 S C 1.482 175.946 174.600 -0.226 0.000 1.051 34 S CA 0.501 58.612 58.200 -0.148 0.000 1.124 34 S CB 0.421 63.565 63.200 -0.094 0.000 1.104 34 S HN 0.653 nan 8.310 nan 0.000 0.623 35 G N 1.526 110.053 108.800 -0.455 0.000 2.283 35 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 35 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 35 G C 0.307 175.070 174.900 -0.228 0.000 1.029 35 G CA 0.272 45.028 45.100 -0.574 0.000 0.840 35 G HN 0.973 nan 8.290 nan 0.000 0.505 36 Y N -2.689 117.580 120.300 -0.052 0.000 4.490 36 Y HA -0.235 4.315 4.550 0.000 0.000 0.233 36 Y C 0.855 176.734 175.900 -0.034 0.000 1.101 36 Y CA 0.489 58.577 58.100 -0.021 0.000 2.010 36 Y CB -1.486 37.016 38.460 0.071 0.000 1.622 36 Y HN 0.538 nan 8.280 nan 0.000 0.675 37 D N 1.201 121.641 120.400 0.068 0.000 2.373 37 D HA 0.192 4.832 4.640 0.000 0.000 0.227 37 D C 1.142 177.460 176.300 0.030 0.000 1.091 37 D CA 0.387 54.416 54.000 0.047 0.000 0.840 37 D CB 1.269 42.083 40.800 0.024 0.000 1.060 37 D HN 0.220 nan 8.370 nan 0.000 0.502 38 T N 0.896 115.472 114.554 0.037 0.000 3.051 38 T HA -0.123 4.227 4.350 0.000 0.000 0.269 38 T C 0.959 175.706 174.700 0.079 0.000 1.127 38 T CA 0.977 63.104 62.100 0.046 0.000 1.107 38 T CB -0.045 68.851 68.868 0.047 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 0.525 120.365 119.800 0.068 0.000 2.172 39 Q HA 0.513 4.853 4.340 0.000 0.000 0.217 39 Q C 0.307 176.346 176.000 0.065 0.000 0.832 39 Q CA -0.431 55.420 55.803 0.080 0.000 1.010 39 Q CB 0.818 29.594 28.738 0.062 0.000 1.133 39 Q HN 0.649 nan 8.270 nan 0.000 0.489 40 A N 1.736 124.588 122.820 0.053 0.000 2.488 40 A HA 0.416 4.736 4.320 0.000 0.000 0.249 40 A C -0.291 177.305 177.584 0.020 0.000 1.083 40 A CA 0.104 52.156 52.037 0.025 0.000 0.768 40 A CB 0.125 19.130 19.000 0.008 0.000 1.017 40 A HN 0.483 nan 8.150 nan 0.000 0.496 41 I N 2.762 123.313 120.570 -0.032 0.000 2.610 41 I HA 0.509 4.679 4.170 0.000 0.000 0.289 41 I C -1.571 174.473 176.117 -0.122 0.000 1.163 41 I CA -0.593 60.631 61.300 -0.127 0.000 1.044 41 I CB 1.963 39.872 38.000 -0.152 0.000 1.251 41 I HN 0.318 nan 8.210 nan 0.000 0.424 42 V N 7.331 127.159 119.914 -0.144 0.000 2.376 42 V HA 0.365 4.485 4.120 0.000 0.000 0.287 42 V C -0.310 175.721 176.094 -0.106 0.000 1.015 42 V CA -0.418 61.827 62.300 -0.092 0.000 0.834 42 V CB 1.482 33.275 31.823 -0.049 0.000 1.001 42 V HN 0.752 nan 8.190 nan 0.000 0.428 43 Q N 5.119 124.868 119.800 -0.085 0.000 2.303 43 Q HA 0.421 4.761 4.340 0.000 0.000 0.257 43 Q C -0.547 175.434 176.000 -0.031 0.000 0.941 43 Q CA -0.399 55.366 55.803 -0.064 0.000 0.931 43 Q CB 1.079 29.785 28.738 -0.054 0.000 1.215 43 Q HN 0.775 nan 8.270 nan 0.000 0.437 44 N N 2.324 121.014 118.700 -0.016 0.000 2.563 44 N HA 0.074 4.814 4.740 0.000 0.000 0.288 44 N C 0.375 175.885 175.510 0.000 0.000 1.246 44 N CA -0.446 52.601 53.050 -0.005 0.000 0.946 44 N CB 0.647 39.135 38.487 0.002 0.000 1.213 44 N HN 0.629 nan 8.380 nan 0.000 0.578 45 N N 0.533 119.234 118.700 0.002 0.000 2.149 45 N HA -0.189 4.551 4.740 0.000 0.000 0.188 45 N C -0.107 175.408 175.510 0.007 0.000 1.019 45 N CA 1.875 54.927 53.050 0.003 0.000 0.857 45 N CB 0.003 38.491 38.487 0.002 0.000 0.997 45 N HN 0.560 nan 8.380 nan 0.000 0.426 46 D N -2.407 118.000 120.400 0.012 0.000 2.539 46 D HA 0.204 4.844 4.640 0.000 0.000 0.232 46 D C -0.533 175.786 176.300 0.031 0.000 1.256 46 D CA -0.317 53.693 54.000 0.017 0.000 0.810 46 D CB -0.135 40.672 40.800 0.013 0.000 1.090 46 D HN 0.176 nan 8.370 nan 0.000 0.519 47 S N -1.381 114.340 115.700 0.036 0.000 2.550 47 S HA 0.747 5.217 4.470 0.000 0.000 0.270 47 S C -0.922 173.708 174.600 0.049 0.000 1.145 47 S CA -0.574 57.663 58.200 0.061 0.000 0.852 47 S CB 2.145 65.385 63.200 0.066 0.000 1.119 47 S HN -0.095 nan 8.310 nan 0.000 0.465 48 T N 1.845 116.446 114.554 0.078 0.000 2.893 48 T HA 0.617 4.967 4.350 0.000 0.000 0.293 48 T C -1.299 173.412 174.700 0.018 0.000 1.027 48 T CA -0.538 61.550 62.100 -0.021 0.000 0.988 48 T CB 1.726 70.538 68.868 -0.093 0.000 1.043 48 T HN 0.716 nan 8.240 nan 0.000 0.461 49 E N 1.035 121.184 120.200 -0.084 0.000 2.183 49 E HA 0.555 4.905 4.350 0.000 0.000 0.271 49 E C -1.376 175.188 176.600 -0.061 0.000 0.919 49 E CA -0.561 55.879 56.400 0.066 0.000 0.781 49 E CB 1.480 31.235 29.700 0.092 0.000 1.140 49 E HN 0.532 nan 8.360 nan 0.000 0.402 50 Y N 1.064 121.490 120.300 0.211 0.000 2.446 50 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 50 Y C 0.944 176.975 175.900 0.218 0.000 0.984 50 Y CA -0.322 57.918 58.100 0.234 0.000 1.058 50 Y CB 2.185 40.859 38.460 0.357 0.000 1.220 50 Y HN 0.755 nan 8.280 nan 0.000 0.455 51 G N 1.307 110.311 108.800 0.340 0.000 2.692 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 51 G C 0.448 175.408 174.900 0.099 0.000 1.340 51 G CA 0.125 45.359 45.100 0.223 0.000 0.896 51 G HN 0.882 nan 8.290 nan 0.000 0.570 52 L N -1.025 120.192 121.223 -0.009 0.000 2.081 52 L HA 0.106 4.446 4.340 0.000 0.000 0.212 52 L C 2.339 179.004 176.870 -0.342 0.000 1.080 52 L CA 2.885 57.586 54.840 -0.231 0.000 0.754 52 L CB -0.432 41.375 42.059 -0.420 0.000 0.893 52 L HN 0.521 nan 8.230 nan 0.000 0.433 53 F N -0.969 118.994 119.950 0.022 0.000 2.727 53 F HA 0.215 4.742 4.527 0.000 0.000 0.302 53 F C 0.809 176.792 175.800 0.307 0.000 1.097 53 F CA -0.408 57.667 58.000 0.125 0.000 1.330 53 F CB -0.156 38.867 39.000 0.038 0.000 1.084 53 F HN -0.009 nan 8.300 nan 0.000 0.578 54 Q N 1.224 121.215 119.800 0.318 0.000 2.454 54 Q HA -0.201 4.139 4.340 0.000 0.000 0.341 54 Q C -0.341 175.852 176.000 0.321 0.000 1.437 54 Q CA 0.598 56.569 55.803 0.280 0.000 0.935 54 Q CB -1.826 27.044 28.738 0.219 0.000 1.164 54 Q HN 0.484 nan 8.270 nan 0.000 0.373 55 I N 2.000 122.763 120.570 0.321 0.000 2.416 55 I HA 0.012 4.182 4.170 0.000 0.000 0.288 55 I C 1.101 177.501 176.117 0.471 0.000 1.051 55 I CA -0.369 61.111 61.300 0.299 0.000 1.375 55 I CB 0.603 38.634 38.000 0.052 0.000 1.407 55 I HN 0.281 nan 8.210 nan 0.000 0.516 56 N N 5.251 124.246 118.700 0.491 0.000 2.513 56 N HA 0.033 4.773 4.740 0.000 0.000 0.274 56 N C 0.333 176.102 175.510 0.431 0.000 1.189 56 N CA -0.640 52.675 53.050 0.442 0.000 0.975 56 N CB 0.515 39.196 38.487 0.324 0.000 1.157 56 N HN 0.557 nan 8.380 nan 0.000 0.465 57 N N 0.871 119.786 118.700 0.358 0.000 2.383 57 N HA -0.019 4.721 4.740 0.000 0.000 0.192 57 N C 0.078 175.667 175.510 0.132 0.000 1.141 57 N CA 0.321 53.526 53.050 0.258 0.000 0.851 57 N CB 0.132 38.808 38.487 0.315 0.000 0.976 57 N HN 0.473 nan 8.380 nan 0.000 0.465 58 K N 0.298 120.755 120.400 0.095 0.000 2.211 58 K HA 0.255 4.575 4.320 0.000 0.000 0.201 58 K C 1.471 178.013 176.600 -0.096 0.000 1.052 58 K CA 0.558 56.852 56.287 0.011 0.000 0.973 58 K CB 0.544 33.050 32.500 0.011 0.000 0.766 58 K HN 0.318 nan 8.250 nan 0.000 0.466 59 I N -2.357 118.084 120.570 -0.214 0.000 3.673 59 I HA 0.016 4.186 4.170 0.000 0.000 0.281 59 I C 1.577 177.346 176.117 -0.580 0.000 1.182 59 I CA 0.082 61.044 61.300 -0.564 0.000 1.391 59 I CB 0.042 37.367 38.000 -1.124 0.000 1.383 59 I HN 0.018 nan 8.210 nan 0.000 0.456 60 W N 1.602 122.938 121.300 0.060 0.000 2.576 60 W HA 0.112 4.772 4.660 0.000 0.000 0.275 60 W C 1.130 177.712 176.519 0.105 0.000 1.241 60 W CA -0.056 57.333 57.345 0.073 0.000 1.328 60 W CB -0.092 29.419 29.460 0.086 0.000 1.092 60 W HN 0.217 nan 8.180 nan 0.000 0.586 61 c N -1.580 117.178 118.600 0.264 0.000 3.285 61 c HA 0.730 5.300 4.570 0.000 0.000 0.320 61 c C -0.591 173.515 174.090 0.027 0.000 1.411 61 c CA -1.719 54.684 56.329 0.123 0.000 1.429 61 c CB 1.426 43.989 42.510 0.088 0.000 1.812 61 c HN 0.057 nan 8.230 nan 0.000 0.454 62 K N 0.934 121.305 120.400 -0.049 0.000 2.207 62 K HA 0.698 5.018 4.320 0.000 0.000 0.255 62 K C -1.237 175.321 176.600 -0.070 0.000 0.941 62 K CA -0.023 56.242 56.287 -0.038 0.000 0.825 62 K CB 1.306 33.786 32.500 -0.032 0.000 1.119 62 K HN 1.010 nan 8.250 nan 0.000 0.430 63 D N 0.900 121.292 120.400 -0.013 0.000 2.677 63 D HA 0.127 4.767 4.640 0.000 0.000 0.298 63 D C -0.130 176.186 176.300 0.027 0.000 1.250 63 D CA -0.500 53.503 54.000 0.004 0.000 0.888 63 D CB 0.323 41.162 40.800 0.064 0.000 1.397 63 D HN 0.304 nan 8.370 nan 0.000 0.461 64 D N -0.716 119.704 120.400 0.035 0.000 2.263 64 D HA -0.115 4.525 4.640 0.000 0.000 0.208 64 D C 1.477 177.790 176.300 0.023 0.000 0.971 64 D CA 1.038 55.051 54.000 0.023 0.000 0.867 64 D CB 0.145 40.960 40.800 0.023 0.000 0.929 64 D HN 0.475 nan 8.370 nan 0.000 0.492 65 Q N -0.160 119.668 119.800 0.047 0.000 2.049 65 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 65 Q C -0.107 175.905 176.000 0.021 0.000 0.971 65 Q CA 0.794 56.620 55.803 0.038 0.000 0.833 65 Q CB 0.371 29.148 28.738 0.065 0.000 0.896 65 Q HN 0.070 nan 8.270 nan 0.000 0.434 66 N N 0.786 119.507 118.700 0.035 0.000 2.904 66 N HA 0.168 4.908 4.740 0.000 0.000 0.257 66 N C -2.249 173.277 175.510 0.026 0.000 1.363 66 N CA -1.115 51.949 53.050 0.023 0.000 0.856 66 N CB 1.552 40.066 38.487 0.044 0.000 1.166 66 N HN 0.236 nan 8.380 nan 0.000 0.499 67 P HA -0.115 nan 4.420 nan 0.000 0.222 67 P C 0.392 177.782 177.300 0.150 0.000 1.147 67 P CA 1.209 64.330 63.100 0.034 0.000 0.790 67 P CB 0.236 31.927 31.700 -0.016 0.000 0.780 68 H N -0.586 118.477 119.070 -0.012 0.000 2.567 68 H HA 0.205 4.761 4.556 0.000 0.000 0.294 68 H C 0.761 176.072 175.328 -0.029 0.000 1.050 68 H CA -0.649 55.387 56.048 -0.020 0.000 1.168 68 H CB 0.229 29.980 29.762 -0.018 0.000 1.422 68 H HN 0.104 nan 8.280 nan 0.000 0.562 69 S N 0.860 116.609 115.700 0.081 0.000 2.563 69 S HA -0.069 4.401 4.470 0.000 0.000 0.284 69 S C 1.740 176.324 174.600 -0.027 0.000 1.331 69 S CA -0.023 58.186 58.200 0.014 0.000 1.047 69 S CB 0.872 64.080 63.200 0.013 0.000 0.859 69 S HN 0.536 nan 8.310 nan 0.000 0.514 70 S N 3.225 118.875 115.700 -0.083 0.000 2.442 70 S HA -0.141 4.329 4.470 0.000 0.000 0.236 70 S C 0.995 175.542 174.600 -0.087 0.000 1.007 70 S CA 0.998 59.133 58.200 -0.108 0.000 0.965 70 S CB -0.893 62.200 63.200 -0.178 0.000 0.773 70 S HN 1.085 nan 8.310 nan 0.000 0.504 71 N N 0.711 119.369 118.700 -0.070 0.000 2.705 71 N HA -0.150 4.590 4.740 0.000 0.000 0.255 71 N C 0.325 175.842 175.510 0.013 0.000 1.008 71 N CA 0.616 53.660 53.050 -0.010 0.000 0.742 71 N CB -1.656 36.828 38.487 -0.006 0.000 0.906 71 N HN 0.379 nan 8.380 nan 0.000 0.541 72 I N -0.801 119.767 120.570 -0.002 0.000 2.264 72 I HA -0.261 3.909 4.170 0.000 0.000 0.248 72 I C 2.251 178.463 176.117 0.158 0.000 1.111 72 I CA 0.902 62.240 61.300 0.063 0.000 1.382 72 I CB -1.419 36.625 38.000 0.074 0.000 1.060 72 I HN 0.524 nan 8.210 nan 0.000 0.418 73 c N 0.548 119.291 118.600 0.239 0.000 2.576 73 c HA 0.116 4.686 4.570 0.000 0.000 0.267 73 c C 1.300 175.462 174.090 0.120 0.000 1.364 73 c CA -0.382 56.072 56.329 0.209 0.000 1.723 73 c CB -1.999 40.698 42.510 0.311 0.000 1.778 73 c HN 0.586 nan 8.230 nan 0.000 0.572 74 N N 0.851 119.597 118.700 0.077 0.000 2.714 74 N HA -0.183 4.557 4.740 0.000 0.000 0.253 74 N C -0.659 174.849 175.510 -0.005 0.000 1.024 74 N CA 0.933 53.999 53.050 0.026 0.000 0.726 74 N CB -0.846 37.654 38.487 0.022 0.000 0.908 74 N HN 0.675 nan 8.380 nan 0.000 0.542 75 I N -0.538 120.011 120.570 -0.036 0.000 3.004 75 I HA 0.196 4.366 4.170 0.000 0.000 0.305 75 I C -0.235 175.755 176.117 -0.213 0.000 1.312 75 I CA -0.662 60.560 61.300 -0.129 0.000 0.992 75 I CB 1.982 39.884 38.000 -0.164 0.000 1.282 75 I HN 0.100 nan 8.210 nan 0.000 0.449 76 S N 3.934 119.483 115.700 -0.252 0.000 2.528 76 S HA 0.121 4.591 4.470 0.000 0.000 0.277 76 S C 1.075 175.377 174.600 -0.497 0.000 1.297 76 S CA -0.446 57.592 58.200 -0.271 0.000 1.052 76 S CB 0.972 64.057 63.200 -0.192 0.000 0.917 76 S HN 0.789 nan 8.310 nan 0.000 0.492 77 c N 3.461 121.736 118.600 -0.543 0.000 2.403 77 c HA -0.115 4.455 4.570 0.000 0.000 0.279 77 c C 2.107 175.667 174.090 -0.884 0.000 1.269 77 c CA 1.275 57.056 56.329 -0.915 0.000 1.774 77 c CB -1.733 39.998 42.510 -1.297 0.000 1.993 77 c HN 1.034 nan 8.230 nan 0.000 0.496 78 D N 0.757 120.860 120.400 -0.495 0.000 2.378 78 D HA -0.116 4.524 4.640 0.000 0.000 0.222 78 D C 1.690 177.895 176.300 -0.159 0.000 0.980 78 D CA 0.709 54.591 54.000 -0.197 0.000 0.907 78 D CB -0.488 40.286 40.800 -0.044 0.000 0.899 78 D HN 0.345 nan 8.370 nan 0.000 0.527 79 K N 0.033 120.234 120.400 -0.332 0.000 2.439 79 K HA -0.016 4.304 4.320 0.000 0.000 0.197 79 K C 1.167 177.754 176.600 -0.021 0.000 1.041 79 K CA 0.319 56.480 56.287 -0.210 0.000 0.970 79 K CB -0.342 31.980 32.500 -0.296 0.000 0.773 79 K HN 0.417 nan 8.250 nan 0.000 0.479 80 F N 0.317 120.273 119.950 0.011 0.000 2.811 80 F HA 0.074 4.601 4.527 0.000 0.000 0.301 80 F C 1.506 177.377 175.800 0.120 0.000 1.151 80 F CA -0.097 57.950 58.000 0.079 0.000 1.412 80 F CB 0.084 39.152 39.000 0.113 0.000 1.113 80 F HN -0.131 nan 8.300 nan 0.000 0.579 81 L N -0.187 121.188 121.223 0.253 0.000 2.640 81 L HA 0.118 4.458 4.340 0.000 0.000 0.230 81 L C 0.044 176.991 176.870 0.128 0.000 1.123 81 L CA -0.408 54.553 54.840 0.201 0.000 0.900 81 L CB -0.490 41.692 42.059 0.205 0.000 1.146 81 L HN 0.034 nan 8.230 nan 0.000 0.484 82 D N -2.026 118.441 120.400 0.110 0.000 2.506 82 D HA 0.072 4.712 4.640 0.000 0.000 0.272 82 D C 0.385 176.729 176.300 0.073 0.000 1.214 82 D CA -0.572 53.473 54.000 0.075 0.000 1.067 82 D CB 0.580 41.412 40.800 0.053 0.000 1.117 82 D HN -0.177 nan 8.370 nan 0.000 0.578 83 D N -1.430 119.001 120.400 0.051 0.000 2.347 83 D HA -0.038 4.602 4.640 0.000 0.000 0.213 83 D C -0.213 176.110 176.300 0.038 0.000 0.985 83 D CA 0.457 54.482 54.000 0.041 0.000 0.879 83 D CB -0.230 40.588 40.800 0.030 0.000 0.919 83 D HN 0.397 nan 8.370 nan 0.000 0.526 84 D N 0.835 121.260 120.400 0.042 0.000 2.352 84 D HA 0.055 4.696 4.640 0.000 0.000 0.245 84 D C 1.012 177.345 176.300 0.055 0.000 1.224 84 D CA -0.172 53.850 54.000 0.036 0.000 0.879 84 D CB 0.534 41.352 40.800 0.030 0.000 1.057 84 D HN -0.014 nan 8.370 nan 0.000 0.491 85 L N 3.080 124.329 121.223 0.043 0.000 2.650 85 L HA -0.014 4.326 4.340 0.000 0.000 0.235 85 L C 1.890 178.779 176.870 0.032 0.000 1.149 85 L CA 0.151 55.025 54.840 0.058 0.000 0.887 85 L CB -0.355 41.728 42.059 0.041 0.000 1.021 85 L HN 0.388 nan 8.230 nan 0.000 0.441 86 T N 0.145 114.710 114.554 0.018 0.000 2.674 86 T HA -0.187 4.163 4.350 0.000 0.000 0.265 86 T C 1.354 176.057 174.700 0.005 0.000 1.039 86 T CA 2.008 64.103 62.100 -0.008 0.000 1.150 86 T CB -0.286 68.579 68.868 -0.005 0.000 0.864 86 T HN 0.568 nan 8.240 nan 0.000 0.427 87 D N 1.861 122.302 120.400 0.069 0.000 2.123 87 D HA -0.128 4.512 4.640 0.000 0.000 0.196 87 D C 1.551 177.968 176.300 0.195 0.000 0.992 87 D CA 1.209 55.293 54.000 0.141 0.000 0.833 87 D CB -0.642 40.267 40.800 0.181 0.000 0.954 87 D HN 0.335 nan 8.370 nan 0.000 0.455 88 D N 0.429 120.918 120.400 0.149 0.000 2.104 88 D HA -0.133 4.507 4.640 0.000 0.000 0.194 88 D C 2.099 178.191 176.300 -0.347 0.000 0.994 88 D CA 0.885 54.807 54.000 -0.130 0.000 0.830 88 D CB -0.258 40.572 40.800 0.049 0.000 0.959 88 D HN 0.284 nan 8.370 nan 0.000 0.452 89 I N 0.571 120.973 120.570 -0.281 0.000 2.226 89 I HA -0.232 3.938 4.170 0.000 0.000 0.245 89 I C 2.423 178.306 176.117 -0.389 0.000 1.100 89 I CA 0.750 61.788 61.300 -0.435 0.000 1.374 89 I CB -0.354 37.459 38.000 -0.312 0.000 1.057 89 I HN 0.145 nan 8.210 nan 0.000 0.413 90 M N 0.561 120.024 119.600 -0.228 0.000 2.080 90 M HA -0.289 4.191 4.480 0.000 0.000 0.260 90 M C 2.592 178.785 176.300 -0.180 0.000 1.068 90 M CA 2.120 57.316 55.300 -0.174 0.000 1.109 90 M CB -1.046 31.514 32.600 -0.066 0.000 1.342 90 M HN 0.427 nan 8.290 nan 0.000 0.405 91 c N 0.443 118.949 118.600 -0.156 0.000 2.453 91 c HA -0.092 4.478 4.570 0.000 0.000 0.277 91 c C 2.800 176.696 174.090 -0.323 0.000 1.262 91 c CA 1.223 57.461 56.329 -0.152 0.000 1.718 91 c CB -1.101 41.354 42.510 -0.091 0.000 2.031 91 c HN 0.522 nan 8.230 nan 0.000 0.480 92 V N 0.948 120.573 119.914 -0.482 0.000 2.392 92 V HA -0.246 3.874 4.120 0.000 0.000 0.249 92 V C 2.519 178.422 176.094 -0.318 0.000 1.059 92 V CA 2.325 64.326 62.300 -0.498 0.000 1.051 92 V CB -0.689 30.511 31.823 -1.039 0.000 0.658 92 V HN 0.577 nan 8.190 nan 0.000 0.455 93 K N -0.364 119.805 120.400 -0.385 0.000 2.097 93 K HA -0.147 4.173 4.320 0.000 0.000 0.206 93 K C 2.283 178.821 176.600 -0.103 0.000 1.049 93 K CA 1.108 57.189 56.287 -0.343 0.000 0.933 93 K CB -0.154 31.982 32.500 -0.607 0.000 0.717 93 K HN 0.348 nan 8.250 nan 0.000 0.442 94 K N 0.619 120.942 120.400 -0.129 0.000 2.057 94 K HA -0.082 4.238 4.320 0.000 0.000 0.206 94 K C 2.085 178.620 176.600 -0.109 0.000 1.050 94 K CA 1.129 57.390 56.287 -0.044 0.000 0.935 94 K CB -0.139 32.368 32.500 0.011 0.000 0.715 94 K HN 0.181 nan 8.250 nan 0.000 0.439 95 I N 1.208 121.555 120.570 -0.371 0.000 2.226 95 I HA -0.282 3.888 4.170 0.000 0.000 0.245 95 I C 2.312 178.296 176.117 -0.220 0.000 1.100 95 I CA 1.038 61.935 61.300 -0.672 0.000 1.374 95 I CB -0.275 37.109 38.000 -1.027 0.000 1.057 95 I HN 0.059 nan 8.210 nan 0.000 0.413 96 L N 0.264 121.496 121.223 0.014 0.000 2.046 96 L HA -0.246 4.094 4.340 0.000 0.000 0.208 96 L C 2.171 179.108 176.870 0.110 0.000 1.077 96 L CA 1.305 56.240 54.840 0.157 0.000 0.747 96 L CB -0.694 41.546 42.059 0.301 0.000 0.896 96 L HN 0.248 nan 8.230 nan 0.000 0.432 97 D N 0.044 120.515 120.400 0.118 0.000 2.117 97 D HA -0.160 4.480 4.640 0.000 0.000 0.197 97 D C 2.220 178.559 176.300 0.065 0.000 0.987 97 D CA 1.217 55.275 54.000 0.097 0.000 0.829 97 D CB -0.002 40.866 40.800 0.113 0.000 0.961 97 D HN 0.311 nan 8.370 nan 0.000 0.460 98 K N -0.021 120.417 120.400 0.063 0.000 2.044 98 K HA 0.048 4.368 4.320 0.000 0.000 0.204 98 K C 2.010 178.645 176.600 0.059 0.000 1.045 98 K CA 0.705 57.039 56.287 0.079 0.000 0.951 98 K CB 0.144 32.741 32.500 0.161 0.000 0.738 98 K HN 0.051 nan 8.250 nan 0.000 0.443 99 V N -0.116 119.809 119.914 0.019 0.000 3.523 99 V HA 0.174 4.294 4.120 0.000 0.000 0.255 99 V C 0.767 176.900 176.094 0.066 0.000 1.226 99 V CA 0.448 62.767 62.300 0.031 0.000 1.092 99 V CB 0.226 32.028 31.823 -0.036 0.000 0.817 99 V HN 0.622 nan 8.190 nan 0.000 0.458 100 G N 0.386 109.228 108.800 0.069 0.000 2.663 100 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 100 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 100 G C 0.088 175.090 174.900 0.169 0.000 1.288 100 G CA -0.121 45.035 45.100 0.094 0.000 0.836 100 G HN 0.070 nan 8.290 nan 0.000 0.584 101 I N 0.467 121.075 120.570 0.063 0.000 2.361 101 I HA -0.031 4.139 4.170 0.000 0.000 0.251 101 I C 1.922 178.105 176.117 0.111 0.000 1.133 101 I CA 1.651 62.931 61.300 -0.034 0.000 1.413 101 I CB -0.251 37.399 38.000 -0.583 0.000 1.073 101 I HN 0.483 nan 8.210 nan 0.000 0.424 102 N N -0.538 118.225 118.700 0.105 0.000 2.485 102 N HA -0.134 4.606 4.740 0.000 0.000 0.199 102 N C 1.290 176.905 175.510 0.177 0.000 1.236 102 N CA 0.252 53.408 53.050 0.177 0.000 0.852 102 N CB -0.419 38.156 38.487 0.145 0.000 1.018 102 N HN 0.523 nan 8.380 nan 0.000 0.457 103 Y N -0.075 120.263 120.300 0.065 0.000 2.314 103 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 103 Y C 0.363 176.161 175.900 -0.170 0.000 1.129 103 Y CA 0.634 58.659 58.100 -0.125 0.000 1.201 103 Y CB 0.103 38.350 38.460 -0.354 0.000 0.999 103 Y HN 0.031 nan 8.280 nan 0.000 0.541 104 W N 2.508 123.801 121.300 -0.011 0.000 2.367 104 W HA 0.180 4.840 4.660 0.000 0.000 0.329 104 W C 0.556 177.055 176.519 -0.033 0.000 1.066 104 W CA -0.626 56.689 57.345 -0.050 0.000 1.435 104 W CB 0.654 30.153 29.460 0.065 0.000 1.296 104 W HN 0.162 nan 8.180 nan 0.000 0.401 105 L N 3.343 124.600 121.223 0.057 0.000 2.127 105 L HA -0.263 4.077 4.340 0.000 0.000 0.211 105 L C 2.483 179.385 176.870 0.054 0.000 1.089 105 L CA 1.497 56.359 54.840 0.036 0.000 0.757 105 L CB -0.662 41.381 42.059 -0.026 0.000 0.899 105 L HN 0.460 nan 8.230 nan 0.000 0.434 106 A N -1.066 121.804 122.820 0.083 0.000 2.019 106 A HA -0.259 4.061 4.320 0.000 0.000 0.219 106 A C 2.264 179.840 177.584 -0.014 0.000 1.164 106 A CA 1.509 53.552 52.037 0.010 0.000 0.644 106 A CB -0.801 18.226 19.000 0.045 0.000 0.805 106 A HN 0.533 nan 8.150 nan 0.000 0.449 107 H N 0.249 119.315 119.070 -0.006 0.000 2.293 107 H HA -0.146 4.410 4.556 0.000 0.000 0.300 107 H C 2.091 177.380 175.328 -0.064 0.000 1.082 107 H CA 2.140 58.144 56.048 -0.074 0.000 1.308 107 H CB -0.086 29.617 29.762 -0.099 0.000 1.375 107 H HN 0.450 nan 8.280 nan 0.000 0.495 108 K N 0.707 121.108 120.400 0.001 0.000 2.097 108 K HA -0.042 4.278 4.320 0.000 0.000 0.206 108 K C 2.279 178.811 176.600 -0.114 0.000 1.049 108 K CA 1.419 57.679 56.287 -0.045 0.000 0.933 108 K CB -0.344 32.190 32.500 0.056 0.000 0.717 108 K HN 0.286 nan 8.250 nan 0.000 0.442 109 A N -0.001 122.762 122.820 -0.096 0.000 1.874 109 A HA 0.080 4.400 4.320 0.000 0.000 0.214 109 A C 1.791 179.293 177.584 -0.138 0.000 1.189 109 A CA 1.344 53.321 52.037 -0.100 0.000 0.615 109 A CB -0.162 18.788 19.000 -0.084 0.000 0.830 109 A HN 0.305 nan 8.150 nan 0.000 0.443 110 L N -2.084 119.022 121.223 -0.196 0.000 2.966 110 L HA 0.183 4.523 4.340 0.000 0.000 0.262 110 L C 0.117 176.889 176.870 -0.162 0.000 1.165 110 L CA -0.210 54.512 54.840 -0.198 0.000 0.978 110 L CB 0.952 42.772 42.059 -0.399 0.000 1.337 110 L HN 0.320 nan 8.230 nan 0.000 0.563 111 c N -1.184 117.249 118.600 -0.279 0.000 2.859 111 c HA 0.276 4.846 4.570 0.000 0.000 0.256 111 c C 1.680 175.497 174.090 -0.454 0.000 1.660 111 c CA -0.304 55.839 56.329 -0.311 0.000 1.755 111 c CB -0.486 41.839 42.510 -0.309 0.000 3.127 111 c HN 0.267 nan 8.230 nan 0.000 0.494 112 S N 1.488 116.966 115.700 -0.370 0.000 2.539 112 S HA 0.129 4.599 4.470 0.000 0.000 0.221 112 S C 0.364 174.907 174.600 -0.096 0.000 0.987 112 S CA -0.018 58.009 58.200 -0.288 0.000 0.929 112 S CB 0.030 63.080 63.200 -0.251 0.000 0.832 112 S HN 0.923 nan 8.310 nan 0.000 0.492 113 E N -0.407 119.765 120.200 -0.046 0.000 2.422 113 E HA 0.412 4.762 4.350 0.000 0.000 0.280 113 E C -1.240 175.404 176.600 0.075 0.000 1.091 113 E CA -1.054 55.356 56.400 0.017 0.000 0.849 113 E CB 0.359 30.062 29.700 0.005 0.000 1.353 113 E HN -0.132 nan 8.360 nan 0.000 0.449 114 K N 0.549 120.997 120.400 0.080 0.000 3.069 114 K HA -0.197 4.123 4.320 0.000 0.000 0.267 114 K C 0.794 177.505 176.600 0.184 0.000 1.082 114 K CA 0.924 57.270 56.287 0.099 0.000 0.782 114 K CB -1.724 30.829 32.500 0.089 0.000 1.230 114 K HN 0.531 nan 8.250 nan 0.000 0.488 115 L N 0.000 121.350 121.223 0.211 0.000 2.456 115 L HA -0.152 4.188 4.340 0.000 0.000 0.224 115 L C 1.857 178.900 176.870 0.290 0.000 1.148 115 L CA 1.390 56.450 54.840 0.367 0.000 0.825 115 L CB -0.601 41.606 42.059 0.248 0.000 0.937 115 L HN 0.316 nan 8.230 nan 0.000 0.450 116 D N 0.356 120.836 120.400 0.133 0.000 2.172 116 D HA -0.331 4.309 4.640 0.000 0.000 0.196 116 D C 1.959 178.240 176.300 -0.032 0.000 0.999 116 D CA 1.402 55.434 54.000 0.053 0.000 0.856 116 D CB -0.476 40.331 40.800 0.013 0.000 0.934 116 D HN 0.547 nan 8.370 nan 0.000 0.453 117 Q N -0.304 119.402 119.800 -0.156 0.000 2.482 117 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 117 Q C 0.373 175.999 176.000 -0.624 0.000 0.961 117 Q CA 0.302 55.856 55.803 -0.415 0.000 0.945 117 Q CB -0.449 27.956 28.738 -0.555 0.000 1.012 117 Q HN 0.581 nan 8.270 nan 0.000 0.515 118 W N 0.617 121.931 121.300 0.023 0.000 3.102 118 W HA 0.365 5.025 4.660 0.000 0.000 0.401 118 W C -0.101 176.469 176.519 0.086 0.000 1.070 118 W CA -0.834 56.552 57.345 0.068 0.000 1.921 118 W CB 0.719 30.254 29.460 0.126 0.000 1.118 118 W HN -0.018 nan 8.180 nan 0.000 0.647 119 L N 0.657 121.939 121.223 0.098 0.000 2.375 119 L HA 0.344 4.684 4.340 0.000 0.000 0.271 119 L C -0.124 176.561 176.870 -0.309 0.000 1.107 119 L CA -0.091 54.720 54.840 -0.048 0.000 0.806 119 L CB 1.101 43.139 42.059 -0.035 0.000 1.146 119 L HN -0.130 nan 8.230 nan 0.000 0.447 120 c N 2.758 120.933 118.600 -0.707 0.000 2.442 120 c HA 0.333 4.903 4.570 0.000 0.000 0.335 120 c C 0.211 173.973 174.090 -0.546 0.000 1.134 120 c CA -0.975 54.930 56.329 -0.707 0.000 1.344 120 c CB 1.397 43.280 42.510 -1.044 0.000 1.956 120 c HN 0.736 nan 8.230 nan 0.000 0.438 121 E N 1.470 121.505 120.200 -0.276 0.000 2.331 121 E HA 0.522 4.872 4.350 0.000 0.000 0.272 121 E C 0.764 177.297 176.600 -0.111 0.000 1.036 121 E CA 1.098 57.405 56.400 -0.154 0.000 0.864 121 E CB 0.595 30.235 29.700 -0.100 0.000 1.035 121 E HN 0.745 nan 8.360 nan 0.000 0.408 122 K N 2.080 122.448 120.400 -0.052 0.000 3.509 122 K HA -0.149 4.171 4.320 0.000 0.000 0.302 122 K C 0.515 177.123 176.600 0.014 0.000 1.355 122 K CA 0.928 57.206 56.287 -0.016 0.000 0.953 122 K CB -2.832 29.653 32.500 -0.025 0.000 1.321 122 K HN 1.376 nan 8.250 nan 0.000 0.461 123 L N 0.000 121.233 121.223 0.017 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.938 54.840 0.163 0.000 0.813 123 L CB 0.000 42.179 42.059 0.201 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502