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 2msp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDINTQ PGSKIVFNAP YDDKHTYHIK ITNAGGRRIG WAIKTTNMRR DATA SEQUENCE LGVDPPSGVL DPSEKVLMAV SCDTFNAATE DLNNDRICIE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.573 174.600 -0.045 0.000 1.055 3 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 4 V N 0.827 120.712 119.914 -0.049 0.000 2.555 4 V HA 0.834 4.953 4.120 -0.000 0.000 0.302 4 V C -3.003 173.061 176.094 -0.050 0.000 1.038 4 V CA -2.334 59.942 62.300 -0.041 0.000 0.887 4 V CB 1.074 32.880 31.823 -0.029 0.000 0.991 4 V HN 0.771 nan 8.190 nan 0.000 0.434 5 P HA 0.232 nan 4.420 nan 0.000 0.264 5 P C -2.673 174.604 177.300 -0.040 0.000 1.179 5 P CA -0.397 62.669 63.100 -0.056 0.000 0.763 5 P CB -0.440 31.236 31.700 -0.039 0.000 0.806 6 P HA 0.211 nan 4.420 nan 0.000 0.276 6 P C 0.480 177.847 177.300 0.111 0.000 1.252 6 P CA -0.074 63.029 63.100 0.005 0.000 0.802 6 P CB 0.498 32.150 31.700 -0.081 0.000 1.035 7 G N 0.342 109.261 108.800 0.199 0.000 2.562 7 G HA2 0.387 4.347 3.960 -0.000 0.000 0.275 7 G HA3 0.387 4.347 3.960 -0.000 0.000 0.275 7 G C -0.761 174.366 174.900 0.378 0.000 1.196 7 G CA -0.528 44.698 45.100 0.210 0.000 0.908 7 G HN 0.496 nan 8.290 nan 0.000 0.524 8 D N -1.148 119.395 120.400 0.239 0.000 2.348 8 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 8 D C 0.523 176.821 176.300 -0.003 0.000 1.110 8 D CA -0.420 53.720 54.000 0.232 0.000 0.967 8 D CB 1.199 42.096 40.800 0.163 0.000 1.139 8 D HN 0.509 nan 8.370 nan 0.000 0.466 9 I N -2.710 117.728 120.570 -0.219 0.000 2.957 9 I HA 0.547 4.717 4.170 -0.000 0.000 0.310 9 I C -0.674 175.286 176.117 -0.262 0.000 1.063 9 I CA -1.184 59.888 61.300 -0.379 0.000 1.033 9 I CB 1.641 39.182 38.000 -0.765 0.000 1.230 9 I HN 0.025 nan 8.210 nan 0.000 0.447 10 N N 1.697 120.258 118.700 -0.232 0.000 2.321 10 N HA 0.589 5.329 4.740 -0.000 0.000 0.299 10 N C -1.068 174.332 175.510 -0.183 0.000 1.048 10 N CA -0.367 52.584 53.050 -0.165 0.000 0.836 10 N CB 2.310 40.732 38.487 -0.109 0.000 1.269 10 N HN 0.865 nan 8.380 nan 0.000 0.486 11 T N -1.092 113.376 114.554 -0.144 0.000 2.908 11 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 11 T C -0.510 174.135 174.700 -0.091 0.000 1.034 11 T CA -0.886 61.132 62.100 -0.137 0.000 1.010 11 T CB 2.006 70.787 68.868 -0.144 0.000 1.068 11 T HN 0.262 nan 8.240 nan 0.000 0.481 12 Q N 1.815 121.564 119.800 -0.085 0.000 2.303 12 Q HA 0.370 4.710 4.340 -0.000 0.000 0.267 12 Q C -2.640 173.333 176.000 -0.045 0.000 1.011 12 Q CA -2.067 53.703 55.803 -0.056 0.000 0.740 12 Q CB 2.470 31.180 28.738 -0.047 0.000 1.250 12 Q HN 0.479 nan 8.270 nan 0.000 0.458 13 P HA 0.033 nan 4.420 nan 0.000 0.280 13 P C 0.237 177.510 177.300 -0.045 0.000 1.278 13 P CA -0.065 63.014 63.100 -0.035 0.000 0.787 13 P CB 0.575 32.256 31.700 -0.032 0.000 1.163 14 G N -1.709 107.069 108.800 -0.037 0.000 4.432 14 G HA2 0.338 4.298 3.960 -0.000 0.000 0.294 14 G HA3 0.338 4.298 3.960 -0.000 0.000 0.294 14 G C 0.394 175.279 174.900 -0.025 0.000 1.141 14 G CA 0.017 45.094 45.100 -0.039 0.000 0.895 14 G HN 0.421 nan 8.290 nan 0.000 0.548 15 S N -0.836 114.850 115.700 -0.022 0.000 2.302 15 S HA 0.193 4.663 4.470 -0.000 0.000 0.258 15 S C 0.322 174.913 174.600 -0.015 0.000 0.957 15 S CA 0.359 58.551 58.200 -0.013 0.000 1.330 15 S CB 0.495 63.689 63.200 -0.009 0.000 0.982 15 S HN 0.694 nan 8.310 nan 0.000 0.459 16 K N 0.138 120.525 120.400 -0.022 0.000 2.644 16 K HA 0.632 4.952 4.320 -0.000 0.000 0.284 16 K C -1.900 174.679 176.600 -0.034 0.000 1.023 16 K CA -0.918 55.354 56.287 -0.026 0.000 0.809 16 K CB 0.956 33.441 32.500 -0.023 0.000 1.504 16 K HN 0.064 nan 8.250 nan 0.000 0.365 17 I N 1.669 122.217 120.570 -0.038 0.000 2.685 17 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 17 I C -1.749 174.333 176.117 -0.059 0.000 1.292 17 I CA -0.637 60.623 61.300 -0.067 0.000 1.050 17 I CB 2.163 40.132 38.000 -0.052 0.000 1.301 17 I HN 0.566 nan 8.210 nan 0.000 0.425 18 V N 7.614 127.448 119.914 -0.134 0.000 2.472 18 V HA 0.484 4.603 4.120 -0.000 0.000 0.290 18 V C -0.628 175.369 176.094 -0.162 0.000 1.037 18 V CA -0.477 61.794 62.300 -0.047 0.000 0.908 18 V CB 1.533 33.365 31.823 0.016 0.000 0.985 18 V HN 0.446 nan 8.190 nan 0.000 0.454 19 F N 3.136 122.983 119.950 -0.172 0.000 2.426 19 F HA 0.485 5.012 4.527 -0.000 0.000 0.348 19 F C 0.608 176.630 175.800 0.369 0.000 1.124 19 F CA -0.943 57.094 58.000 0.062 0.000 1.008 19 F CB 1.171 40.240 39.000 0.115 0.000 1.139 19 F HN 0.431 nan 8.300 nan 0.000 0.452 20 N N 2.149 121.137 118.700 0.480 0.000 2.479 20 N HA 0.545 5.285 4.740 -0.000 0.000 0.285 20 N C -0.002 175.531 175.510 0.039 0.000 1.075 20 N CA -0.349 52.839 53.050 0.230 0.000 0.967 20 N CB 2.011 40.541 38.487 0.071 0.000 1.137 20 N HN 0.668 nan 8.380 nan 0.000 0.472 21 A N 2.832 125.424 122.820 -0.380 0.000 2.346 21 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 21 A C -1.850 175.475 177.584 -0.432 0.000 1.113 21 A CA -0.602 50.850 52.037 -0.975 0.000 0.798 21 A CB -0.688 17.780 19.000 -0.887 0.000 1.073 21 A HN 0.510 nan 8.150 nan 0.000 0.502 22 P HA 0.323 nan 4.420 nan 0.000 0.279 22 P C -1.440 175.605 177.300 -0.426 0.000 1.252 22 P CA -0.051 62.762 63.100 -0.479 0.000 0.811 22 P CB 0.284 31.844 31.700 -0.233 0.000 1.035 23 Y N 0.555 120.757 120.300 -0.162 0.000 2.849 23 Y HA 0.237 4.787 4.550 -0.000 0.000 0.356 23 Y C 0.556 176.347 175.900 -0.182 0.000 1.236 23 Y CA -0.244 57.717 58.100 -0.232 0.000 1.508 23 Y CB -0.339 37.691 38.460 -0.716 0.000 1.619 23 Y HN 0.238 nan 8.280 nan 0.000 0.513 24 D N -0.574 119.854 120.400 0.046 0.000 2.500 24 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 24 D C -0.106 176.238 176.300 0.073 0.000 1.159 24 D CA 0.450 54.469 54.000 0.032 0.000 0.828 24 D CB 0.845 41.644 40.800 -0.002 0.000 1.039 24 D HN 0.339 nan 8.370 nan 0.000 0.512 25 D N -0.237 120.236 120.400 0.121 0.000 2.626 25 D HA 0.139 4.779 4.640 -0.000 0.000 0.278 25 D C -1.085 175.336 176.300 0.201 0.000 1.211 25 D CA -0.632 53.449 54.000 0.135 0.000 0.903 25 D CB 1.852 42.720 40.800 0.113 0.000 1.408 25 D HN -0.291 nan 8.370 nan 0.000 0.454 26 K N 1.578 122.081 120.400 0.171 0.000 2.292 26 K HA 0.189 4.509 4.320 -0.000 0.000 0.290 26 K C -1.013 175.711 176.600 0.205 0.000 1.083 26 K CA -0.212 56.193 56.287 0.196 0.000 0.918 26 K CB 0.179 32.759 32.500 0.133 0.000 1.089 26 K HN 0.414 nan 8.250 nan 0.000 0.473 27 H N 1.801 120.994 119.070 0.205 0.000 2.481 27 H HA 0.252 4.808 4.556 -0.000 0.000 0.339 27 H C -0.974 174.420 175.328 0.111 0.000 1.131 27 H CA 0.126 56.242 56.048 0.114 0.000 1.301 27 H CB 1.579 31.415 29.762 0.124 0.000 1.476 27 H HN 0.532 nan 8.280 nan 0.000 0.529 28 T N 5.430 119.686 114.554 -0.496 0.000 2.912 28 T HA 0.230 4.579 4.350 -0.000 0.000 0.326 28 T C -0.972 173.649 174.700 -0.132 0.000 1.080 28 T CA -0.468 61.542 62.100 -0.150 0.000 1.000 28 T CB -0.415 68.404 68.868 -0.082 0.000 1.008 28 T HN 0.349 nan 8.240 nan 0.000 0.473 29 Y N 1.509 121.842 120.300 0.054 0.000 2.408 29 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 29 Y C 0.830 176.947 175.900 0.362 0.000 1.302 29 Y CA -0.827 57.336 58.100 0.105 0.000 1.384 29 Y CB 0.777 39.144 38.460 -0.155 0.000 1.367 29 Y HN 0.526 nan 8.280 nan 0.000 0.525 30 H N -0.337 118.795 119.070 0.105 0.000 2.834 30 H HA 0.688 5.244 4.556 -0.000 0.000 0.369 30 H C -1.070 174.257 175.328 -0.002 0.000 1.174 30 H CA -1.150 54.915 56.048 0.028 0.000 1.165 30 H CB 1.523 31.282 29.762 -0.004 0.000 1.820 30 H HN 0.416 nan 8.280 nan 0.000 0.558 31 I N 0.624 121.224 120.570 0.050 0.000 2.686 31 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 31 I C -0.604 175.469 176.117 -0.074 0.000 1.114 31 I CA -0.898 60.386 61.300 -0.026 0.000 1.038 31 I CB 2.546 40.498 38.000 -0.079 0.000 1.238 31 I HN 0.160 nan 8.210 nan 0.000 0.420 32 K N 5.601 125.948 120.400 -0.088 0.000 2.293 32 K HA 0.632 4.952 4.320 -0.000 0.000 0.267 32 K C -1.193 175.293 176.600 -0.190 0.000 1.010 32 K CA -0.569 55.647 56.287 -0.117 0.000 0.875 32 K CB 1.316 33.770 32.500 -0.077 0.000 1.106 32 K HN 0.464 nan 8.250 nan 0.000 0.450 33 I N 2.175 122.582 120.570 -0.273 0.000 2.359 33 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 33 I C 0.175 176.119 176.117 -0.289 0.000 0.987 33 I CA -0.382 60.696 61.300 -0.370 0.000 1.225 33 I CB 2.008 39.630 38.000 -0.630 0.000 1.366 33 I HN 0.371 nan 8.210 nan 0.000 0.466 34 T N 4.355 118.751 114.554 -0.263 0.000 2.879 34 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 34 T C -0.346 174.243 174.700 -0.186 0.000 0.993 34 T CA -0.602 61.387 62.100 -0.185 0.000 0.975 34 T CB 0.917 69.709 68.868 -0.126 0.000 0.981 34 T HN 0.459 nan 8.240 nan 0.000 0.439 35 N N 2.940 121.562 118.700 -0.129 0.000 2.466 35 N HA 0.243 4.983 4.740 -0.000 0.000 0.263 35 N C 0.983 176.459 175.510 -0.058 0.000 1.178 35 N CA -0.377 52.617 53.050 -0.094 0.000 0.983 35 N CB 0.675 39.145 38.487 -0.028 0.000 1.331 35 N HN 0.704 nan 8.380 nan 0.000 0.500 36 A N 2.545 125.325 122.820 -0.066 0.000 2.119 36 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 36 A C 1.264 178.850 177.584 0.003 0.000 1.153 36 A CA 0.605 52.624 52.037 -0.029 0.000 0.692 36 A CB -0.551 18.433 19.000 -0.028 0.000 0.799 36 A HN 0.585 nan 8.150 nan 0.000 0.458 37 G N -1.857 106.955 108.800 0.021 0.000 2.683 37 G HA2 0.372 4.332 3.960 -0.000 0.000 0.260 37 G HA3 0.372 4.332 3.960 -0.000 0.000 0.260 37 G C 0.970 175.888 174.900 0.031 0.000 1.238 37 G CA 0.077 45.206 45.100 0.048 0.000 0.934 37 G HN 0.436 nan 8.290 nan 0.000 0.534 38 G N -1.211 107.609 108.800 0.032 0.000 2.595 38 G HA2 0.154 4.114 3.960 -0.000 0.000 0.213 38 G HA3 0.154 4.114 3.960 -0.000 0.000 0.213 38 G C 0.899 175.809 174.900 0.016 0.000 1.141 38 G CA -0.154 44.958 45.100 0.020 0.000 0.806 38 G HN 0.546 nan 8.290 nan 0.000 0.530 39 R N -0.203 120.309 120.500 0.020 0.000 2.758 39 R HA 0.541 4.881 4.340 -0.000 0.000 0.265 39 R C 0.072 176.381 176.300 0.015 0.000 1.016 39 R CA -0.902 55.202 56.100 0.007 0.000 1.040 39 R CB 1.416 31.710 30.300 -0.009 0.000 1.152 39 R HN -0.023 nan 8.270 nan 0.000 0.503 40 R N 0.844 121.341 120.500 -0.004 0.000 2.924 40 R HA 0.125 4.465 4.340 -0.000 0.000 0.272 40 R C 0.154 176.460 176.300 0.011 0.000 1.012 40 R CA 0.608 56.709 56.100 0.001 0.000 1.171 40 R CB 0.220 30.499 30.300 -0.036 0.000 1.086 40 R HN 0.603 nan 8.270 nan 0.000 0.489 41 I N -3.254 117.349 120.570 0.055 0.000 3.004 41 I HA 0.602 4.772 4.170 -0.000 0.000 0.305 41 I C -0.756 175.465 176.117 0.173 0.000 1.312 41 I CA -1.005 60.371 61.300 0.127 0.000 0.992 41 I CB 2.505 40.679 38.000 0.289 0.000 1.282 41 I HN 0.561 nan 8.210 nan 0.000 0.449 42 G N 3.524 112.470 108.800 0.244 0.000 2.530 42 G HA2 0.675 4.635 3.960 -0.000 0.000 0.316 42 G HA3 0.675 4.635 3.960 -0.000 0.000 0.316 42 G C -1.571 173.743 174.900 0.691 0.000 1.298 42 G CA -0.588 44.776 45.100 0.441 0.000 0.948 42 G HN 0.899 nan 8.290 nan 0.000 0.486 43 W N 0.938 122.520 121.300 0.470 0.000 3.033 43 W HA 0.823 5.483 4.660 -0.000 0.000 0.336 43 W C -0.968 175.517 176.519 -0.058 0.000 1.173 43 W CA -1.660 55.890 57.345 0.342 0.000 1.185 43 W CB 1.591 31.157 29.460 0.177 0.000 1.425 43 W HN 0.975 nan 8.180 nan 0.000 0.536 44 A N 3.265 126.201 122.820 0.193 0.000 2.594 44 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 44 A C -1.771 175.895 177.584 0.136 0.000 1.071 44 A CA -0.791 51.183 52.037 -0.106 0.000 0.685 44 A CB 1.800 20.379 19.000 -0.702 0.000 1.285 44 A HN 0.479 nan 8.150 nan 0.000 0.405 45 I N 1.142 121.783 120.570 0.119 0.000 2.460 45 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 45 I C 0.131 176.270 176.117 0.038 0.000 0.989 45 I CA -0.339 61.034 61.300 0.121 0.000 1.173 45 I CB 1.589 39.686 38.000 0.161 0.000 1.338 45 I HN 0.712 nan 8.210 nan 0.000 0.456 46 K N 3.415 123.838 120.400 0.039 0.000 2.443 46 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 46 K C -0.361 176.248 176.600 0.014 0.000 0.933 46 K CA -0.384 55.912 56.287 0.015 0.000 0.792 46 K CB 2.329 34.832 32.500 0.006 0.000 1.185 46 K HN 0.843 nan 8.250 nan 0.000 0.425 47 T N -1.109 113.446 114.554 0.001 0.000 2.889 47 T HA 0.340 4.690 4.350 -0.000 0.000 0.278 47 T C 0.612 175.299 174.700 -0.021 0.000 0.995 47 T CA -0.351 61.742 62.100 -0.011 0.000 0.966 47 T CB 1.419 70.279 68.868 -0.014 0.000 1.237 47 T HN 0.428 nan 8.240 nan 0.000 0.591 48 T N 0.846 115.378 114.554 -0.038 0.000 3.040 48 T HA 0.351 4.701 4.350 -0.000 0.000 0.266 48 T C 0.311 174.979 174.700 -0.054 0.000 1.005 48 T CA -0.342 61.733 62.100 -0.042 0.000 0.906 48 T CB -0.225 68.616 68.868 -0.045 0.000 1.082 48 T HN 0.611 nan 8.240 nan 0.000 0.531 49 N N 1.476 120.140 118.700 -0.060 0.000 2.722 49 N HA 0.213 4.953 4.740 -0.000 0.000 0.242 49 N C 0.942 176.419 175.510 -0.055 0.000 1.398 49 N CA -0.086 52.921 53.050 -0.072 0.000 0.755 49 N CB 0.706 39.125 38.487 -0.114 0.000 1.268 49 N HN 0.057 nan 8.380 nan 0.000 0.522 50 M N 0.260 119.837 119.600 -0.039 0.000 2.260 50 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 50 M C 1.600 177.885 176.300 -0.024 0.000 1.066 50 M CA 1.296 56.581 55.300 -0.025 0.000 1.082 50 M CB -0.364 32.225 32.600 -0.019 0.000 1.388 50 M HN 0.314 nan 8.290 nan 0.000 0.419 51 R N -0.120 120.357 120.500 -0.038 0.000 2.062 51 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 51 R C 2.513 178.791 176.300 -0.037 0.000 1.136 51 R CA 1.305 57.383 56.100 -0.036 0.000 0.948 51 R CB -0.303 29.969 30.300 -0.046 0.000 0.845 51 R HN 0.388 nan 8.270 nan 0.000 0.430 52 R N 0.466 120.922 120.500 -0.074 0.000 2.055 52 R HA 0.109 4.449 4.340 -0.000 0.000 0.221 52 R C 0.733 177.018 176.300 -0.025 0.000 1.154 52 R CA 0.454 56.501 56.100 -0.089 0.000 0.975 52 R CB 0.093 30.253 30.300 -0.233 0.000 0.869 52 R HN -0.001 nan 8.270 nan 0.000 0.437 53 L N -0.443 120.758 121.223 -0.036 0.000 2.469 53 L HA 0.528 4.867 4.340 -0.000 0.000 0.253 53 L C 0.347 177.240 176.870 0.038 0.000 1.143 53 L CA -0.658 54.192 54.840 0.017 0.000 0.804 53 L CB 1.184 43.236 42.059 -0.012 0.000 1.214 53 L HN 0.265 nan 8.230 nan 0.000 0.476 54 G N -0.267 108.574 108.800 0.069 0.000 2.759 54 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 54 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 54 G C -1.541 173.394 174.900 0.059 0.000 1.434 54 G CA -0.316 44.817 45.100 0.055 0.000 0.980 54 G HN 0.345 nan 8.290 nan 0.000 0.531 55 V N 0.495 120.434 119.914 0.041 0.000 3.126 55 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 55 V C -0.929 175.183 176.094 0.031 0.000 1.138 55 V CA -0.716 61.608 62.300 0.039 0.000 1.034 55 V CB 2.335 34.188 31.823 0.049 0.000 1.075 55 V HN 0.981 nan 8.190 nan 0.000 0.442 56 D N 0.930 121.348 120.400 0.031 0.000 2.419 56 D HA 0.267 4.907 4.640 -0.000 0.000 0.194 56 D C -3.206 173.114 176.300 0.033 0.000 1.096 56 D CA -0.488 53.531 54.000 0.031 0.000 0.821 56 D CB 2.039 42.846 40.800 0.012 0.000 3.027 56 D HN 0.344 nan 8.370 nan 0.000 0.479 57 P HA 0.366 nan 4.420 nan 0.000 0.277 57 P C -2.205 175.194 177.300 0.165 0.000 1.240 57 P CA -1.337 61.825 63.100 0.104 0.000 0.798 57 P CB 0.764 32.540 31.700 0.126 0.000 0.979 58 P HA 0.035 nan 4.420 nan 0.000 0.245 58 P C -0.223 176.947 177.300 -0.217 0.000 1.206 58 P CA 0.686 63.785 63.100 -0.001 0.000 0.781 58 P CB 0.229 31.893 31.700 -0.059 0.000 0.994 59 S N -2.827 112.499 115.700 -0.624 0.000 2.578 59 S HA 0.731 5.200 4.470 -0.000 0.000 0.272 59 S C -0.524 173.063 174.600 -1.689 0.000 1.145 59 S CA -0.307 56.973 58.200 -1.533 0.000 0.835 59 S CB 1.615 64.002 63.200 -1.355 0.000 1.104 59 S HN 0.254 nan 8.310 nan 0.000 0.458 60 G N -0.237 107.186 108.800 -2.295 0.000 2.489 60 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 60 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 60 G C -2.001 172.571 174.900 -0.547 0.000 1.311 60 G CA -0.250 44.253 45.100 -0.995 0.000 0.813 60 G HN 1.378 nan 8.290 nan 0.000 0.480 61 V N -0.018 119.913 119.914 0.029 0.000 2.604 61 V HA 0.765 4.884 4.120 -0.000 0.000 0.305 61 V C -0.920 175.331 176.094 0.261 0.000 1.043 61 V CA -0.704 61.710 62.300 0.189 0.000 0.888 61 V CB 1.438 33.376 31.823 0.192 0.000 0.995 61 V HN 0.586 nan 8.190 nan 0.000 0.429 62 L N 3.526 124.907 121.223 0.262 0.000 2.409 62 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 62 L C 0.183 177.125 176.870 0.120 0.000 0.980 62 L CA -0.004 54.957 54.840 0.202 0.000 0.826 62 L CB 1.747 43.928 42.059 0.204 0.000 1.268 62 L HN 0.619 nan 8.230 nan 0.000 0.407 63 D N 3.490 123.939 120.400 0.081 0.000 2.314 63 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 63 D C -2.274 174.050 176.300 0.039 0.000 1.295 63 D CA -0.654 53.376 54.000 0.050 0.000 0.995 63 D CB 0.525 41.349 40.800 0.039 0.000 1.125 63 D HN 0.245 nan 8.370 nan 0.000 0.537 64 P HA 0.123 nan 4.420 nan 0.000 0.282 64 P C -0.250 177.056 177.300 0.009 0.000 1.249 64 P CA -0.065 63.046 63.100 0.018 0.000 0.806 64 P CB 1.268 32.977 31.700 0.015 0.000 0.984 65 S N -1.975 113.724 115.700 -0.002 0.000 2.981 65 S HA -0.227 4.243 4.470 -0.000 0.000 0.274 65 S C 0.523 175.117 174.600 -0.009 0.000 1.297 65 S CA 1.306 59.501 58.200 -0.009 0.000 1.266 65 S CB -1.564 61.633 63.200 -0.004 0.000 1.542 65 S HN 0.760 nan 8.310 nan 0.000 0.674 66 E N 1.557 121.757 120.200 -0.000 0.000 2.345 66 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 66 E C -0.049 176.542 176.600 -0.015 0.000 1.117 66 E CA -0.352 56.052 56.400 0.007 0.000 0.913 66 E CB 0.531 30.251 29.700 0.033 0.000 1.057 66 E HN 0.483 nan 8.360 nan 0.000 0.432 67 K N 0.046 120.437 120.400 -0.015 0.000 2.536 67 K HA 0.672 4.992 4.320 -0.000 0.000 0.269 67 K C -1.548 175.028 176.600 -0.041 0.000 0.965 67 K CA -0.991 55.264 56.287 -0.052 0.000 0.860 67 K CB 2.172 34.636 32.500 -0.060 0.000 1.423 67 K HN 0.268 nan 8.250 nan 0.000 0.438 68 V N 1.522 121.379 119.914 -0.096 0.000 3.114 68 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 68 V C -1.927 174.100 176.094 -0.112 0.000 1.168 68 V CA -1.031 61.226 62.300 -0.072 0.000 1.015 68 V CB 2.196 33.999 31.823 -0.033 0.000 1.050 68 V HN 0.722 nan 8.190 nan 0.000 0.433 69 L N 6.472 127.660 121.223 -0.059 0.000 2.318 69 L HA 0.622 4.961 4.340 -0.000 0.000 0.277 69 L C -0.227 176.589 176.870 -0.089 0.000 1.008 69 L CA -0.086 54.721 54.840 -0.056 0.000 0.846 69 L CB 1.259 43.327 42.059 0.014 0.000 1.220 69 L HN 0.802 nan 8.230 nan 0.000 0.423 70 M N 3.908 123.424 119.600 -0.140 0.000 2.537 70 M HA 0.807 5.287 4.480 -0.000 0.000 0.324 70 M C -1.125 175.028 176.300 -0.244 0.000 1.187 70 M CA -0.478 54.734 55.300 -0.146 0.000 0.993 70 M CB 1.976 34.527 32.600 -0.081 0.000 1.666 70 M HN 0.560 nan 8.290 nan 0.000 0.461 71 A N 3.658 126.316 122.820 -0.270 0.000 2.260 71 A HA 0.621 4.941 4.320 -0.000 0.000 0.314 71 A C -0.671 176.855 177.584 -0.098 0.000 1.257 71 A CA -0.677 51.142 52.037 -0.363 0.000 0.871 71 A CB 0.484 19.233 19.000 -0.420 0.000 1.166 71 A HN 0.717 nan 8.150 nan 0.000 0.522 72 V N 2.699 122.617 119.914 0.006 0.000 2.509 72 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 72 V C 0.427 176.664 176.094 0.239 0.000 1.047 72 V CA -0.265 62.121 62.300 0.143 0.000 0.952 72 V CB 1.333 33.285 31.823 0.215 0.000 0.988 72 V HN 0.924 nan 8.190 nan 0.000 0.469 73 S N 2.264 118.108 115.700 0.240 0.000 2.607 73 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 73 S C -0.692 174.130 174.600 0.369 0.000 1.086 73 S CA -0.640 57.724 58.200 0.274 0.000 0.995 73 S CB 1.889 65.186 63.200 0.161 0.000 1.084 73 S HN 0.890 nan 8.310 nan 0.000 0.507 74 C N 2.093 121.646 119.300 0.421 0.000 2.505 74 C HA 0.523 4.982 4.460 -0.000 0.000 0.342 74 C C -0.465 174.737 174.990 0.353 0.000 1.121 74 C CA -0.657 58.616 59.018 0.425 0.000 1.306 74 C CB -0.108 28.061 27.740 0.715 0.000 1.897 74 C HN 1.013 nan 8.230 nan 0.000 0.446 75 D N 2.367 122.919 120.400 0.253 0.000 2.383 75 D HA 0.397 5.037 4.640 -0.000 0.000 0.248 75 D C 0.694 177.201 176.300 0.346 0.000 1.170 75 D CA 0.560 54.703 54.000 0.238 0.000 0.977 75 D CB 1.429 42.320 40.800 0.151 0.000 1.120 75 D HN 0.755 nan 8.370 nan 0.000 0.481 76 T N -0.752 113.962 114.554 0.266 0.000 2.795 76 T HA 0.424 4.774 4.350 -0.000 0.000 0.314 76 T C -0.006 174.918 174.700 0.373 0.000 1.069 76 T CA 0.105 62.354 62.100 0.248 0.000 1.071 76 T CB 0.046 68.999 68.868 0.142 0.000 0.988 76 T HN 0.401 nan 8.240 nan 0.000 0.543 77 F N -0.550 119.429 119.950 0.047 0.000 3.826 77 F HA 0.550 5.076 4.527 -0.000 0.000 0.329 77 F C -1.283 174.524 175.800 0.011 0.000 1.070 77 F CA -1.266 56.729 58.000 -0.009 0.000 0.835 77 F CB 0.802 39.747 39.000 -0.093 0.000 1.686 77 F HN 0.545 nan 8.300 nan 0.000 0.499 78 N N 0.430 119.296 118.700 0.277 0.000 2.750 78 N HA 0.376 5.116 4.740 -0.000 0.000 0.253 78 N C 0.435 176.030 175.510 0.142 0.000 1.408 78 N CA 0.327 53.428 53.050 0.084 0.000 0.780 78 N CB 1.328 39.863 38.487 0.080 0.000 1.191 78 N HN 1.043 nan 8.380 nan 0.000 0.511 79 A N 1.294 124.123 122.820 0.016 0.000 2.277 79 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 79 A C 1.938 179.572 177.584 0.084 0.000 1.181 79 A CA 2.073 54.187 52.037 0.128 0.000 0.678 79 A CB -0.276 18.800 19.000 0.125 0.000 0.795 79 A HN 0.618 nan 8.150 nan 0.000 0.489 80 A N -0.731 122.122 122.820 0.055 0.000 1.861 80 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 80 A C 2.438 180.044 177.584 0.036 0.000 1.199 80 A CA 2.087 54.146 52.037 0.037 0.000 0.613 80 A CB -1.068 17.945 19.000 0.022 0.000 0.846 80 A HN 0.827 nan 8.150 nan 0.000 0.446 81 T N -1.108 113.471 114.554 0.042 0.000 2.978 81 T HA 0.049 4.399 4.350 -0.000 0.000 0.262 81 T C 0.736 175.446 174.700 0.017 0.000 1.063 81 T CA 0.802 62.919 62.100 0.029 0.000 1.140 81 T CB -0.348 68.537 68.868 0.028 0.000 0.886 81 T HN 0.586 nan 8.240 nan 0.000 0.470 82 E N 1.306 121.519 120.200 0.023 0.000 2.292 82 E HA 0.319 4.669 4.350 -0.000 0.000 0.258 82 E C -0.763 175.800 176.600 -0.061 0.000 1.115 82 E CA -0.917 55.460 56.400 -0.039 0.000 0.929 82 E CB 0.650 30.289 29.700 -0.101 0.000 1.161 82 E HN 0.251 nan 8.360 nan 0.000 0.453 83 D N 0.401 120.745 120.400 -0.094 0.000 2.304 83 D HA 0.145 4.785 4.640 -0.000 0.000 0.247 83 D C -0.118 176.122 176.300 -0.101 0.000 1.089 83 D CA -0.113 53.846 54.000 -0.068 0.000 0.910 83 D CB 0.981 41.753 40.800 -0.047 0.000 1.199 83 D HN 0.298 nan 8.370 nan 0.000 0.426 84 L N 1.798 123.016 121.223 -0.009 0.000 3.259 84 L HA 0.257 4.597 4.340 -0.000 0.000 0.292 84 L C 1.277 178.272 176.870 0.208 0.000 1.219 84 L CA -0.328 54.583 54.840 0.117 0.000 1.035 84 L CB 0.047 42.165 42.059 0.099 0.000 1.424 84 L HN 0.311 nan 8.230 nan 0.000 0.603 85 N N -0.065 118.687 118.700 0.088 0.000 2.254 85 N HA 0.114 4.854 4.740 -0.000 0.000 0.190 85 N C 0.180 175.704 175.510 0.023 0.000 1.107 85 N CA 0.083 53.167 53.050 0.057 0.000 0.869 85 N CB 0.327 38.837 38.487 0.038 0.000 0.983 85 N HN 0.279 nan 8.380 nan 0.000 0.487 86 N N 1.404 120.114 118.700 0.017 0.000 2.401 86 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 86 N C -1.123 174.370 175.510 -0.028 0.000 1.238 86 N CA 0.073 53.117 53.050 -0.009 0.000 0.889 86 N CB 0.655 39.133 38.487 -0.014 0.000 1.196 86 N HN 0.152 nan 8.380 nan 0.000 0.511 87 D N 0.497 120.873 120.400 -0.039 0.000 2.181 87 D HA 0.457 5.097 4.640 -0.000 0.000 0.248 87 D C 0.123 176.361 176.300 -0.103 0.000 1.020 87 D CA 0.006 53.954 54.000 -0.087 0.000 0.891 87 D CB 1.942 42.668 40.800 -0.124 0.000 1.187 87 D HN -0.063 nan 8.370 nan 0.000 0.443 88 R N 0.711 121.159 120.500 -0.087 0.000 2.710 88 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 88 R C -1.436 174.839 176.300 -0.041 0.000 1.021 88 R CA -0.692 55.373 56.100 -0.059 0.000 0.889 88 R CB 1.808 32.089 30.300 -0.030 0.000 1.243 88 R HN 0.386 nan 8.270 nan 0.000 0.464 89 I N 1.545 122.103 120.570 -0.021 0.000 2.418 89 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 89 I C -0.857 175.273 176.117 0.022 0.000 1.008 89 I CA -0.679 60.621 61.300 -0.001 0.000 1.104 89 I CB 1.846 39.848 38.000 0.002 0.000 1.264 89 I HN 0.530 nan 8.210 nan 0.000 0.438 90 C N 8.134 127.456 119.300 0.037 0.000 2.303 90 C HA 0.578 5.038 4.460 -0.000 0.000 0.326 90 C C -0.096 174.959 174.990 0.110 0.000 1.285 90 C CA -0.454 58.606 59.018 0.069 0.000 1.675 90 C CB -0.013 27.765 27.740 0.063 0.000 2.289 90 C HN 0.522 nan 8.230 nan 0.000 0.512 91 I N 5.336 126.006 120.570 0.166 0.000 2.389 91 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 91 I C -0.127 176.273 176.117 0.471 0.000 0.999 91 I CA -0.110 61.343 61.300 0.255 0.000 1.129 91 I CB 1.407 39.495 38.000 0.146 0.000 1.288 91 I HN 0.659 nan 8.210 nan 0.000 0.444 92 E N 6.355 126.850 120.200 0.492 0.000 2.187 92 E HA 0.537 4.886 4.350 -0.000 0.000 0.268 92 E C -1.594 175.540 176.600 0.890 0.000 0.896 92 E CA -0.668 56.071 56.400 0.566 0.000 0.766 92 E CB 2.193 32.080 29.700 0.313 0.000 1.142 92 E HN 0.549 nan 8.360 nan 0.000 0.408 93 W N 1.213 122.783 121.300 0.450 0.000 3.137 93 W HA 0.708 5.368 4.660 -0.000 0.000 0.324 93 W C -1.230 175.420 176.519 0.218 0.000 1.253 93 W CA -0.781 56.840 57.345 0.459 0.000 1.183 93 W CB 1.305 30.976 29.460 0.352 0.000 1.424 93 W HN 0.376 nan 8.180 nan 0.000 0.566 94 T N 1.005 115.635 114.554 0.126 0.000 2.821 94 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 94 T C -1.049 173.593 174.700 -0.096 0.000 1.313 94 T CA -0.731 61.255 62.100 -0.189 0.000 1.012 94 T CB 0.961 69.546 68.868 -0.472 0.000 1.298 94 T HN 0.618 nan 8.240 nan 0.000 0.502 95 N N 1.079 119.692 118.700 -0.146 0.000 2.399 95 N HA 0.432 5.172 4.740 -0.000 0.000 0.250 95 N C -0.204 175.117 175.510 -0.315 0.000 1.272 95 N CA -0.192 52.772 53.050 -0.143 0.000 0.928 95 N CB 0.496 38.920 38.487 -0.105 0.000 1.158 95 N HN 0.726 nan 8.380 nan 0.000 0.463 96 T N -2.008 112.341 114.554 -0.341 0.000 2.895 96 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 96 T C -2.598 171.885 174.700 -0.362 0.000 1.014 96 T CA -1.967 59.785 62.100 -0.579 0.000 1.037 96 T CB 1.124 69.580 68.868 -0.686 0.000 1.006 96 T HN 0.232 nan 8.240 nan 0.000 0.468 97 P HA 0.076 nan 4.420 nan 0.000 0.261 97 P C 0.555 177.805 177.300 -0.085 0.000 1.173 97 P CA 0.060 63.077 63.100 -0.138 0.000 0.760 97 P CB 0.342 32.045 31.700 0.004 0.000 0.783 98 D N 2.028 122.395 120.400 -0.055 0.000 2.382 98 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 98 D C 1.177 177.465 176.300 -0.020 0.000 1.026 98 D CA 2.156 56.135 54.000 -0.035 0.000 0.913 98 D CB -0.311 40.475 40.800 -0.023 0.000 0.894 98 D HN 0.608 nan 8.370 nan 0.000 0.453 99 G N -0.774 108.024 108.800 -0.003 0.000 3.712 99 G HA2 0.570 4.530 3.960 -0.000 0.000 0.327 99 G HA3 0.570 4.530 3.960 -0.000 0.000 0.327 99 G C -0.799 174.123 174.900 0.037 0.000 1.566 99 G CA 0.138 45.246 45.100 0.013 0.000 0.953 99 G HN 0.323 nan 8.290 nan 0.000 0.488 100 A N 0.866 123.704 122.820 0.030 0.000 2.311 100 A HA 0.954 5.274 4.320 -0.000 0.000 0.334 100 A C 0.328 177.972 177.584 0.100 0.000 1.139 100 A CA -0.221 51.869 52.037 0.088 0.000 0.830 100 A CB 1.514 20.539 19.000 0.042 0.000 1.234 100 A HN 1.578 nan 8.150 nan 0.000 0.483 101 A N 0.924 123.842 122.820 0.164 0.000 2.290 101 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 101 A C 0.103 177.796 177.584 0.182 0.000 1.202 101 A CA -0.607 51.512 52.037 0.137 0.000 0.837 101 A CB 0.107 19.173 19.000 0.110 0.000 1.139 101 A HN 0.737 nan 8.150 nan 0.000 0.509 102 K N 1.812 122.291 120.400 0.132 0.000 2.062 102 K HA 0.073 4.393 4.320 -0.000 0.000 0.251 102 K C -0.291 176.406 176.600 0.162 0.000 1.113 102 K CA 0.733 57.108 56.287 0.147 0.000 1.096 102 K CB -0.323 32.239 32.500 0.105 0.000 1.099 102 K HN 0.693 nan 8.250 nan 0.000 0.350 103 Q N 3.275 123.220 119.800 0.241 0.000 2.520 103 Q HA 0.053 4.393 4.340 -0.000 0.000 0.237 103 Q C -1.511 174.651 176.000 0.269 0.000 0.875 103 Q CA -0.609 55.310 55.803 0.194 0.000 1.028 103 Q CB 0.584 29.375 28.738 0.089 0.000 1.534 103 Q HN 0.409 nan 8.270 nan 0.000 0.471 104 F N 3.495 123.504 119.950 0.098 0.000 2.578 104 F HA 0.210 4.737 4.527 -0.000 0.000 0.376 104 F C -0.282 175.317 175.800 -0.336 0.000 1.085 104 F CA 0.773 58.839 58.000 0.109 0.000 1.260 104 F CB 0.466 39.470 39.000 0.005 0.000 1.095 104 F HN 0.410 nan 8.300 nan 0.000 0.573 105 R N 6.037 125.340 120.500 -1.995 0.000 2.412 105 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 105 R C 1.130 176.507 176.300 -1.539 0.000 1.066 105 R CA -0.759 54.254 56.100 -1.812 0.000 0.923 105 R CB 1.309 30.441 30.300 -1.947 0.000 1.156 105 R HN 0.814 nan 8.270 nan 0.000 0.513 106 R N 2.460 122.460 120.500 -0.834 0.000 2.165 106 R HA -0.285 4.055 4.340 -0.000 0.000 0.254 106 R C 0.651 176.879 176.300 -0.119 0.000 1.153 106 R CA 2.467 58.391 56.100 -0.292 0.000 0.971 106 R CB -0.032 30.221 30.300 -0.078 0.000 0.878 106 R HN 0.563 nan 8.270 nan 0.000 0.449 107 E N -0.200 119.828 120.200 -0.288 0.000 2.086 107 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 107 E C 1.692 178.290 176.600 -0.002 0.000 1.012 107 E CA 1.877 58.177 56.400 -0.167 0.000 0.812 107 E CB -0.496 29.041 29.700 -0.271 0.000 0.743 107 E HN 0.458 nan 8.360 nan 0.000 0.453 108 W N -0.305 120.938 121.300 -0.095 0.000 2.303 108 W HA -0.213 4.447 4.660 -0.000 0.000 0.287 108 W C 1.842 178.227 176.519 -0.223 0.000 1.213 108 W CA 0.928 58.169 57.345 -0.173 0.000 1.203 108 W CB -1.041 28.259 29.460 -0.268 0.000 1.136 108 W HN 0.152 nan 8.180 nan 0.000 0.547 109 F N -0.466 119.583 119.950 0.165 0.000 2.220 109 F HA -0.088 4.439 4.527 -0.000 0.000 0.290 109 F C 2.552 178.393 175.800 0.068 0.000 1.080 109 F CA 1.239 59.314 58.000 0.124 0.000 1.318 109 F CB -1.252 37.837 39.000 0.149 0.000 1.063 109 F HN -0.182 nan 8.300 nan 0.000 0.498 110 Q N 0.559 120.491 119.800 0.219 0.000 2.077 110 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 110 Q C 1.686 177.724 176.000 0.064 0.000 0.989 110 Q CA 1.082 56.951 55.803 0.110 0.000 0.853 110 Q CB -0.878 27.897 28.738 0.062 0.000 0.907 110 Q HN 0.415 nan 8.270 nan 0.000 0.418 111 G N 1.324 110.155 108.800 0.051 0.000 2.846 111 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.257 111 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.257 111 G C -0.679 174.230 174.900 0.015 0.000 1.253 111 G CA -0.076 45.040 45.100 0.027 0.000 0.918 111 G HN 0.316 nan 8.290 nan 0.000 0.597 112 D N -1.068 119.335 120.400 0.004 0.000 2.255 112 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 112 D C 0.615 176.903 176.300 -0.020 0.000 1.078 112 D CA 0.329 54.326 54.000 -0.005 0.000 0.896 112 D CB 1.485 42.282 40.800 -0.005 0.000 1.194 112 D HN 0.862 nan 8.370 nan 0.000 0.429 113 G N -0.233 108.549 108.800 -0.029 0.000 2.373 113 G HA2 0.237 4.197 3.960 -0.000 0.000 0.250 113 G HA3 0.237 4.197 3.960 -0.000 0.000 0.250 113 G C -1.458 173.403 174.900 -0.066 0.000 1.304 113 G CA -1.026 44.043 45.100 -0.051 0.000 0.948 113 G HN 0.528 nan 8.290 nan 0.000 0.474 114 M N 0.367 119.907 119.600 -0.100 0.000 2.364 114 M HA 0.711 5.191 4.480 -0.000 0.000 0.334 114 M C -0.919 175.280 176.300 -0.169 0.000 1.107 114 M CA -0.820 54.410 55.300 -0.118 0.000 0.988 114 M CB 2.187 34.717 32.600 -0.117 0.000 1.673 114 M HN 0.409 nan 8.290 nan 0.000 0.441 115 V N 4.200 124.023 119.914 -0.153 0.000 2.577 115 V HA 0.533 4.653 4.120 -0.000 0.000 0.303 115 V C -0.782 175.156 176.094 -0.259 0.000 1.042 115 V CA -0.614 61.583 62.300 -0.172 0.000 0.872 115 V CB 2.356 34.180 31.823 0.001 0.000 0.998 115 V HN 0.805 nan 8.190 nan 0.000 0.423 116 R N 3.718 123.884 120.500 -0.556 0.000 2.598 116 R HA 0.785 5.125 4.340 -0.000 0.000 0.279 116 R C -0.634 175.217 176.300 -0.748 0.000 0.984 116 R CA -0.647 54.927 56.100 -0.876 0.000 0.999 116 R CB 1.596 30.799 30.300 -1.827 0.000 1.114 116 R HN 0.660 nan 8.270 nan 0.000 0.493 117 R N 1.149 121.421 120.500 -0.381 0.000 2.771 117 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 117 R C -1.313 175.177 176.300 0.316 0.000 0.987 117 R CA -0.922 55.220 56.100 0.070 0.000 0.908 117 R CB 2.376 32.720 30.300 0.073 0.000 1.213 117 R HN 0.355 nan 8.270 nan 0.000 0.468 118 K N 1.337 121.989 120.400 0.419 0.000 2.535 118 K HA 0.349 4.669 4.320 -0.000 0.000 0.251 118 K C -1.452 175.242 176.600 0.158 0.000 0.942 118 K CA -0.697 55.760 56.287 0.283 0.000 0.798 118 K CB 1.541 34.202 32.500 0.269 0.000 1.267 118 K HN 0.509 nan 8.250 nan 0.000 0.434 119 N N 4.214 122.973 118.700 0.097 0.000 2.400 119 N HA 0.377 5.117 4.740 -0.000 0.000 0.288 119 N C -1.101 174.424 175.510 0.025 0.000 1.024 119 N CA -0.424 52.660 53.050 0.055 0.000 0.894 119 N CB 1.519 40.031 38.487 0.042 0.000 1.173 119 N HN 0.434 nan 8.380 nan 0.000 0.487 120 L N 4.007 125.235 121.223 0.009 0.000 2.345 120 L HA 0.419 4.759 4.340 -0.000 0.000 0.274 120 L C -2.372 174.485 176.870 -0.021 0.000 0.999 120 L CA -1.737 53.097 54.840 -0.009 0.000 0.849 120 L CB 2.061 44.111 42.059 -0.015 0.000 1.220 120 L HN 0.178 nan 8.230 nan 0.000 0.422 121 P HA 0.291 nan 4.420 nan 0.000 0.282 121 P C -0.644 176.604 177.300 -0.086 0.000 1.249 121 P CA -0.557 62.511 63.100 -0.054 0.000 0.806 121 P CB 1.467 33.143 31.700 -0.041 0.000 0.984 122 I N 1.982 122.454 120.570 -0.163 0.000 2.342 122 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 122 I C 0.826 176.736 176.117 -0.345 0.000 1.010 122 I CA -0.412 60.711 61.300 -0.294 0.000 1.308 122 I CB -0.004 37.644 38.000 -0.587 0.000 1.400 122 I HN 0.313 nan 8.210 nan 0.000 0.488 123 E N 5.495 125.550 120.200 -0.241 0.000 2.113 123 E HA 0.305 4.655 4.350 -0.000 0.000 0.273 123 E C -1.482 175.044 176.600 -0.123 0.000 0.924 123 E CA -0.673 55.642 56.400 -0.142 0.000 0.764 123 E CB 0.834 30.520 29.700 -0.024 0.000 1.104 123 E HN 0.329 nan 8.360 nan 0.000 0.406 124 Y N 2.815 123.174 120.300 0.098 0.000 2.404 124 Y HA 0.183 4.733 4.550 -0.000 0.000 0.344 124 Y C 0.392 176.436 175.900 0.240 0.000 0.995 124 Y CA -0.642 57.578 58.100 0.200 0.000 1.201 124 Y CB 0.595 39.145 38.460 0.149 0.000 1.151 124 Y HN 0.398 nan 8.280 nan 0.000 0.517 125 N N 4.413 123.381 118.700 0.447 0.000 2.437 125 N HA 0.382 5.122 4.740 -0.000 0.000 0.259 125 N C -1.092 174.537 175.510 0.199 0.000 0.983 125 N CA -0.210 52.995 53.050 0.259 0.000 0.937 125 N CB 0.481 39.074 38.487 0.176 0.000 1.122 125 N HN 0.589 nan 8.380 nan 0.000 0.499 126 L N 0.000 121.304 121.223 0.134 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.865 54.840 0.042 0.000 0.813 126 L CB 0.000 42.103 42.059 0.074 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502