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 1rlb_1_C DATA FIRST_RESID 5 DATA SEQUENCE TGESKCPLMV KVLDAVRGSP AINVAVHVFR KAADDTWEPF ASGKTSESGE DATA SEQUENCE LHGLTTEEQF VEGIYKVEID TKSYWKALGI SPFHEHAEVV FTANDSGPRR DATA SEQUENCE YTIAALLSPY SYSTTAVVTN PKE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.713 174.700 0.021 0.000 1.109 5 T CA 0.000 62.113 62.100 0.021 0.000 1.349 5 T CB 0.000 68.880 68.868 0.021 0.000 0.612 6 G N -0.136 108.677 108.800 0.021 0.000 3.481 6 G HA2 0.465 4.425 3.960 0.000 0.000 0.180 6 G HA3 0.465 4.425 3.960 0.000 0.000 0.180 6 G C 0.297 175.212 174.900 0.025 0.000 1.345 6 G CA 0.611 45.723 45.100 0.021 0.000 1.104 6 G HN 0.715 nan 8.290 nan 0.000 0.749 7 E N 0.236 120.449 120.200 0.022 0.000 3.400 7 E HA 0.101 4.451 4.350 0.000 0.000 0.525 7 E C 2.338 178.945 176.600 0.011 0.000 0.243 7 E CA 0.489 56.904 56.400 0.025 0.000 3.036 7 E CB 0.023 29.735 29.700 0.021 0.000 2.308 7 E HN 0.181 nan 8.360 nan 0.000 0.376 8 S N 0.754 116.455 115.700 0.002 0.000 2.488 8 S HA -0.099 4.371 4.470 0.000 0.000 0.246 8 S C 0.493 175.081 174.600 -0.020 0.000 0.992 8 S CA 0.720 58.909 58.200 -0.019 0.000 0.963 8 S CB -0.191 63.005 63.200 -0.007 0.000 0.754 8 S HN 0.177 nan 8.310 nan 0.000 0.519 9 K N 1.483 121.881 120.400 -0.003 0.000 2.307 9 K HA 0.202 4.522 4.320 0.000 0.000 0.285 9 K C -0.707 175.889 176.600 -0.006 0.000 1.073 9 K CA 0.141 56.432 56.287 0.008 0.000 0.996 9 K CB 0.057 32.569 32.500 0.019 0.000 0.994 9 K HN 0.230 nan 8.250 nan 0.000 0.452 10 C N 6.268 125.564 119.300 -0.008 0.000 3.096 10 C HA 0.150 4.610 4.460 0.000 0.000 0.391 10 C C -1.650 173.350 174.990 0.017 0.000 1.085 10 C CA -1.430 57.568 59.018 -0.034 0.000 1.289 10 C CB 0.844 28.493 27.740 -0.151 0.000 1.685 10 C HN 0.636 nan 8.230 nan 0.000 0.515 11 P HA -0.092 nan 4.420 nan 0.000 0.210 11 P C 0.596 178.015 177.300 0.197 0.000 1.185 11 P CA 1.268 64.495 63.100 0.212 0.000 0.924 11 P CB 0.222 32.109 31.700 0.311 0.000 0.786 12 L N -0.979 120.193 121.223 -0.085 0.000 2.416 12 L HA 0.607 4.947 4.340 0.000 0.000 0.262 12 L C -0.046 176.804 176.870 -0.034 0.000 1.093 12 L CA -0.360 54.423 54.840 -0.095 0.000 0.801 12 L CB 0.770 42.625 42.059 -0.340 0.000 1.191 12 L HN 0.004 nan 8.230 nan 0.000 0.459 13 M N 3.048 122.647 119.600 -0.002 0.000 2.389 13 M HA 0.291 4.771 4.480 0.000 0.000 0.287 13 M C -2.167 174.145 176.300 0.020 0.000 1.063 13 M CA -0.237 55.055 55.300 -0.015 0.000 0.913 13 M CB 1.413 33.962 32.600 -0.084 0.000 1.883 13 M HN 0.318 nan 8.290 nan 0.000 0.508 14 V N 4.002 123.951 119.914 0.058 0.000 2.680 14 V HA 0.676 4.796 4.120 0.000 0.000 0.309 14 V C -0.642 175.486 176.094 0.057 0.000 1.052 14 V CA -0.654 61.672 62.300 0.043 0.000 0.908 14 V CB 2.576 34.416 31.823 0.028 0.000 1.001 14 V HN 0.815 nan 8.190 nan 0.000 0.431 15 K N 2.526 122.941 120.400 0.026 0.000 2.501 15 K HA 0.823 5.143 4.320 0.000 0.000 0.252 15 K C -1.999 174.594 176.600 -0.013 0.000 0.934 15 K CA -0.441 55.854 56.287 0.013 0.000 0.797 15 K CB 2.340 34.857 32.500 0.028 0.000 1.270 15 K HN 0.451 nan 8.250 nan 0.000 0.431 16 V N 4.769 124.659 119.914 -0.040 0.000 2.760 16 V HA 0.558 4.678 4.120 0.000 0.000 0.309 16 V C -0.856 175.195 176.094 -0.072 0.000 1.077 16 V CA -0.909 61.348 62.300 -0.072 0.000 0.910 16 V CB 1.805 33.537 31.823 -0.151 0.000 1.008 16 V HN 0.652 nan 8.190 nan 0.000 0.424 17 L N 2.384 123.580 121.223 -0.045 0.000 2.388 17 L HA 0.617 4.957 4.340 0.000 0.000 0.264 17 L C -0.845 176.041 176.870 0.026 0.000 0.998 17 L CA -0.580 54.257 54.840 -0.006 0.000 0.817 17 L CB 2.434 44.506 42.059 0.021 0.000 1.338 17 L HN 0.556 nan 8.230 nan 0.000 0.414 18 D N 1.542 121.988 120.400 0.078 0.000 2.428 18 D HA 0.292 4.932 4.640 0.000 0.000 0.221 18 D C 0.539 176.962 176.300 0.205 0.000 1.123 18 D CA -0.137 53.978 54.000 0.192 0.000 0.869 18 D CB 2.027 42.974 40.800 0.244 0.000 1.032 18 D HN 0.657 nan 8.370 nan 0.000 0.506 19 A N 3.222 126.179 122.820 0.228 0.000 2.239 19 A HA -0.005 4.315 4.320 0.000 0.000 0.209 19 A C 1.798 179.490 177.584 0.179 0.000 1.171 19 A CA 0.370 52.511 52.037 0.173 0.000 0.768 19 A CB 0.255 19.344 19.000 0.149 0.000 0.790 19 A HN 0.475 nan 8.150 nan 0.000 0.478 20 V N -1.315 118.756 119.914 0.262 0.000 2.795 20 V HA 0.042 4.162 4.120 0.000 0.000 0.243 20 V C 2.236 178.434 176.094 0.174 0.000 1.069 20 V CA 1.359 63.782 62.300 0.206 0.000 1.089 20 V CB -0.236 31.739 31.823 0.254 0.000 0.756 20 V HN 0.500 nan 8.190 nan 0.000 0.471 21 R N -0.073 120.545 120.500 0.197 0.000 2.334 21 R HA 0.281 4.621 4.340 0.000 0.000 0.216 21 R C 1.334 177.691 176.300 0.096 0.000 0.905 21 R CA 0.691 56.870 56.100 0.133 0.000 1.064 21 R CB 0.433 30.813 30.300 0.133 0.000 1.046 21 R HN 0.498 nan 8.270 nan 0.000 0.508 22 G N 0.806 109.664 108.800 0.097 0.000 2.221 22 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 22 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 22 G C -0.208 174.729 174.900 0.061 0.000 1.041 22 G CA 0.573 45.715 45.100 0.070 0.000 0.807 22 G HN 0.457 nan 8.290 nan 0.000 0.502 23 S N -2.223 113.521 115.700 0.073 0.000 2.656 23 S HA 0.800 5.270 4.470 0.000 0.000 0.273 23 S C -3.226 171.406 174.600 0.055 0.000 1.168 23 S CA -1.520 56.713 58.200 0.055 0.000 0.817 23 S CB 2.239 65.470 63.200 0.051 0.000 1.146 23 S HN 0.038 nan 8.310 nan 0.000 0.475 24 P HA 0.129 nan 4.420 nan 0.000 0.259 24 P C -0.621 176.700 177.300 0.035 0.000 1.155 24 P CA 0.571 63.681 63.100 0.017 0.000 0.759 24 P CB 0.018 31.721 31.700 0.005 0.000 0.753 25 A N 5.701 128.512 122.820 -0.015 0.000 2.915 25 A HA 0.206 4.526 4.320 0.000 0.000 0.292 25 A C 0.591 178.193 177.584 0.030 0.000 1.632 25 A CA -0.375 51.643 52.037 -0.032 0.000 1.337 25 A CB -1.109 17.553 19.000 -0.563 0.000 1.111 25 A HN 0.481 nan 8.150 nan 0.000 0.569 26 I N 0.926 121.561 120.570 0.109 0.000 2.754 26 I HA -0.052 4.118 4.170 0.000 0.000 0.285 26 I C 0.741 176.907 176.117 0.082 0.000 1.166 26 I CA 0.159 61.492 61.300 0.055 0.000 1.417 26 I CB 0.166 38.183 38.000 0.028 0.000 1.382 26 I HN 0.820 nan 8.210 nan 0.000 0.588 27 N N 1.752 120.465 118.700 0.023 0.000 2.725 27 N HA -0.140 4.600 4.740 0.000 0.000 0.251 27 N C -1.017 174.510 175.510 0.029 0.000 1.031 27 N CA -0.238 52.822 53.050 0.016 0.000 0.720 27 N CB -0.776 37.719 38.487 0.014 0.000 0.930 27 N HN 0.252 nan 8.380 nan 0.000 0.543 28 V N 0.064 119.970 119.914 -0.012 0.000 2.509 28 V HA 0.631 4.751 4.120 0.000 0.000 0.284 28 V C 0.748 176.804 176.094 -0.063 0.000 1.047 28 V CA -0.703 61.570 62.300 -0.045 0.000 0.952 28 V CB 1.697 33.428 31.823 -0.154 0.000 0.988 28 V HN 0.301 nan 8.190 nan 0.000 0.469 29 A N 4.779 127.568 122.820 -0.052 0.000 2.316 29 A HA 0.643 4.963 4.320 0.000 0.000 0.311 29 A C -0.361 177.124 177.584 -0.165 0.000 1.339 29 A CA -0.349 51.613 52.037 -0.124 0.000 0.960 29 A CB 0.205 19.182 19.000 -0.037 0.000 1.152 29 A HN 0.705 nan 8.150 nan 0.000 0.547 30 V N 4.721 124.486 119.914 -0.248 0.000 2.350 30 V HA 0.283 4.403 4.120 0.000 0.000 0.276 30 V C -0.462 175.426 176.094 -0.345 0.000 1.028 30 V CA -0.376 61.813 62.300 -0.185 0.000 0.860 30 V CB 0.488 32.258 31.823 -0.089 0.000 0.990 30 V HN 0.913 nan 8.190 nan 0.000 0.453 31 H N 2.438 121.471 119.070 -0.062 0.000 2.457 31 H HA 0.700 5.256 4.556 0.000 0.000 0.335 31 H C -0.517 174.821 175.328 0.016 0.000 1.115 31 H CA -0.662 55.372 56.048 -0.024 0.000 1.219 31 H CB 1.851 31.527 29.762 -0.145 0.000 1.471 31 H HN 0.428 nan 8.280 nan 0.000 0.491 32 V N 4.162 124.254 119.914 0.297 0.000 2.448 32 V HA 0.268 4.388 4.120 0.000 0.000 0.295 32 V C -0.602 175.873 176.094 0.635 0.000 1.025 32 V CA -0.720 61.803 62.300 0.372 0.000 0.859 32 V CB 0.617 32.699 31.823 0.431 0.000 0.988 32 V HN 0.503 nan 8.190 nan 0.000 0.431 33 F N 3.243 123.306 119.950 0.189 0.000 2.450 33 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 33 F C 0.494 176.480 175.800 0.310 0.000 1.068 33 F CA -1.447 56.703 58.000 0.250 0.000 1.007 33 F CB 1.497 40.526 39.000 0.048 0.000 1.251 33 F HN 0.307 nan 8.300 nan 0.000 0.492 34 R N 2.482 123.213 120.500 0.385 0.000 2.539 34 R HA 0.194 4.534 4.340 0.000 0.000 0.295 34 R C -0.706 175.472 176.300 -0.205 0.000 1.138 34 R CA -0.651 55.358 56.100 -0.151 0.000 0.936 34 R CB 1.409 31.334 30.300 -0.625 0.000 1.182 34 R HN 0.750 nan 8.270 nan 0.000 0.459 35 K N 2.296 122.295 120.400 -0.668 0.000 2.469 35 K HA 0.151 4.471 4.320 0.000 0.000 0.274 35 K C -0.333 175.937 176.600 -0.551 0.000 0.983 35 K CA 0.440 56.056 56.287 -1.119 0.000 0.974 35 K CB 0.776 32.413 32.500 -1.438 0.000 0.913 35 K HN 0.662 nan 8.250 nan 0.000 0.493 36 A N 2.511 125.066 122.820 -0.442 0.000 3.540 36 A HA 0.591 4.911 4.320 0.000 0.000 0.180 36 A C 0.953 178.394 177.584 -0.237 0.000 1.231 36 A CA 0.271 52.143 52.037 -0.274 0.000 0.873 36 A CB -0.198 18.684 19.000 -0.197 0.000 1.548 36 A HN 0.779 nan 8.150 nan 0.000 0.570 37 A N -0.288 122.433 122.820 -0.166 0.000 1.940 37 A HA -0.067 4.253 4.320 0.000 0.000 0.219 37 A C 0.970 178.479 177.584 -0.125 0.000 1.176 37 A CA 2.094 54.054 52.037 -0.127 0.000 0.631 37 A CB -0.529 18.415 19.000 -0.092 0.000 0.814 37 A HN 0.790 nan 8.150 nan 0.000 0.446 38 D N -2.616 117.704 120.400 -0.133 0.000 2.740 38 D HA 0.123 4.763 4.640 0.000 0.000 0.301 38 D C -1.040 175.190 176.300 -0.118 0.000 1.408 38 D CA 0.151 54.087 54.000 -0.106 0.000 0.808 38 D CB -0.314 40.440 40.800 -0.076 0.000 1.128 38 D HN 0.323 nan 8.370 nan 0.000 0.465 39 D N 0.508 120.797 120.400 -0.184 0.000 2.846 39 D HA -0.100 4.540 4.640 0.000 0.000 0.231 39 D C -0.798 175.381 176.300 -0.201 0.000 1.102 39 D CA 0.691 54.562 54.000 -0.215 0.000 0.744 39 D CB -1.577 39.162 40.800 -0.100 0.000 1.092 39 D HN 0.238 nan 8.370 nan 0.000 0.437 40 T N 0.619 115.020 114.554 -0.254 0.000 2.864 40 T HA 0.262 4.612 4.350 0.000 0.000 0.310 40 T C -0.013 174.543 174.700 -0.239 0.000 1.040 40 T CA -0.380 61.626 62.100 -0.156 0.000 0.977 40 T CB 0.478 69.280 68.868 -0.110 0.000 0.976 40 T HN 0.082 nan 8.240 nan 0.000 0.459 41 W N 3.579 124.831 121.300 -0.080 0.000 2.666 41 W HA 0.180 4.840 4.660 -0.000 0.000 0.365 41 W C 0.965 177.254 176.519 -0.384 0.000 1.224 41 W CA -0.469 56.791 57.345 -0.141 0.000 1.515 41 W CB 0.001 29.501 29.460 0.067 0.000 1.562 41 W HN 0.545 nan 8.180 nan 0.000 0.455 42 E N 4.406 124.517 120.200 -0.149 0.000 2.338 42 E HA 0.080 4.430 4.350 0.000 0.000 0.272 42 E C -1.958 174.392 176.600 -0.416 0.000 1.029 42 E CA -1.924 54.339 56.400 -0.229 0.000 0.872 42 E CB 0.632 30.247 29.700 -0.142 0.000 1.015 42 E HN -0.077 nan 8.360 nan 0.000 0.417 43 P HA -0.156 nan 4.420 nan 0.000 0.255 43 P C -0.859 176.400 177.300 -0.069 0.000 1.161 43 P CA 0.735 63.602 63.100 -0.388 0.000 0.768 43 P CB 0.169 31.739 31.700 -0.216 0.000 0.746 44 F N 4.899 124.850 119.950 0.001 0.000 2.403 44 F HA 0.518 5.045 4.527 0.000 0.000 0.263 44 F C 0.654 176.503 175.800 0.083 0.000 1.020 44 F CA 0.741 58.766 58.000 0.041 0.000 1.091 44 F CB -0.087 38.957 39.000 0.074 0.000 1.141 44 F HN 0.283 nan 8.300 nan 0.000 0.633 45 A N -0.430 122.517 122.820 0.212 0.000 2.485 45 A HA 0.772 5.092 4.320 0.000 0.000 0.292 45 A C -1.000 176.659 177.584 0.125 0.000 1.147 45 A CA -0.356 51.714 52.037 0.055 0.000 0.750 45 A CB 1.271 20.343 19.000 0.119 0.000 1.331 45 A HN 0.285 nan 8.150 nan 0.000 0.419 46 S N -2.069 113.648 115.700 0.027 0.000 2.596 46 S HA 0.912 5.382 4.470 0.000 0.000 0.270 46 S C -0.208 174.341 174.600 -0.086 0.000 1.155 46 S CA 0.081 58.245 58.200 -0.059 0.000 0.827 46 S CB 2.094 65.245 63.200 -0.082 0.000 1.130 46 S HN 2.136 nan 8.310 nan 0.000 0.467 47 G N 0.948 109.654 108.800 -0.156 0.000 2.340 47 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 47 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 47 G C -2.381 172.449 174.900 -0.117 0.000 1.291 47 G CA -0.669 44.368 45.100 -0.104 0.000 0.841 47 G HN 0.547 nan 8.290 nan 0.000 0.500 48 K N 0.167 120.525 120.400 -0.070 0.000 2.371 48 K HA 0.608 4.928 4.320 0.000 0.000 0.251 48 K C -0.616 175.956 176.600 -0.047 0.000 0.934 48 K CA -0.684 55.568 56.287 -0.060 0.000 0.798 48 K CB 2.151 34.625 32.500 -0.043 0.000 1.204 48 K HN 0.658 nan 8.250 nan 0.000 0.427 49 T N 0.010 114.535 114.554 -0.048 0.000 2.832 49 T HA 0.130 4.480 4.350 0.000 0.000 0.296 49 T C 0.833 175.504 174.700 -0.047 0.000 0.968 49 T CA -0.809 61.261 62.100 -0.050 0.000 1.107 49 T CB 0.960 69.792 68.868 -0.060 0.000 0.916 49 T HN 0.615 nan 8.240 nan 0.000 0.517 50 S N 2.356 118.017 115.700 -0.065 0.000 2.632 50 S HA 0.108 4.578 4.470 0.000 0.000 0.254 50 S C 1.219 175.788 174.600 -0.052 0.000 1.291 50 S CA -0.668 57.492 58.200 -0.066 0.000 0.974 50 S CB 0.263 63.401 63.200 -0.104 0.000 1.016 50 S HN 0.658 nan 8.310 nan 0.000 0.579 51 E N 0.722 120.894 120.200 -0.047 0.000 2.265 51 E HA -0.079 4.271 4.350 0.000 0.000 0.196 51 E C 1.783 178.361 176.600 -0.036 0.000 0.996 51 E CA 1.343 57.723 56.400 -0.034 0.000 0.832 51 E CB -0.455 29.227 29.700 -0.030 0.000 0.756 51 E HN 0.753 nan 8.360 nan 0.000 0.491 52 S N -1.510 114.156 115.700 -0.057 0.000 2.572 52 S HA 0.330 4.800 4.470 0.000 0.000 0.228 52 S C 1.318 175.884 174.600 -0.057 0.000 0.963 52 S CA 0.272 58.440 58.200 -0.054 0.000 0.939 52 S CB 0.531 63.687 63.200 -0.073 0.000 0.804 52 S HN 0.201 nan 8.310 nan 0.000 0.480 53 G N 1.018 109.785 108.800 -0.056 0.000 2.198 53 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 53 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 53 G C -0.349 174.511 174.900 -0.068 0.000 1.025 53 G CA 0.151 45.219 45.100 -0.053 0.000 0.769 53 G HN 0.623 nan 8.290 nan 0.000 0.507 54 E N -0.640 119.492 120.200 -0.114 0.000 2.166 54 E HA 0.580 4.930 4.350 0.000 0.000 0.275 54 E C 0.276 176.826 176.600 -0.084 0.000 0.941 54 E CA -0.763 55.561 56.400 -0.127 0.000 0.784 54 E CB 1.819 31.282 29.700 -0.395 0.000 1.115 54 E HN 0.268 nan 8.360 nan 0.000 0.399 55 L N 3.189 124.433 121.223 0.036 0.000 2.375 55 L HA 0.331 4.671 4.340 0.000 0.000 0.271 55 L C -0.944 176.068 176.870 0.237 0.000 1.107 55 L CA -0.371 54.507 54.840 0.062 0.000 0.806 55 L CB 0.495 42.578 42.059 0.039 0.000 1.146 55 L HN 0.614 nan 8.230 nan 0.000 0.447 56 H N 1.791 120.855 119.070 -0.011 0.000 3.083 56 H HA 0.397 4.953 4.556 0.000 0.000 0.339 56 H C -0.043 175.285 175.328 0.000 0.000 1.020 56 H CA -0.400 55.646 56.048 -0.003 0.000 1.360 56 H CB 1.835 31.596 29.762 -0.002 0.000 1.811 56 H HN 0.686 nan 8.280 nan 0.000 0.493 57 G N 3.273 112.088 108.800 0.025 0.000 2.452 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.275 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.275 57 G C 0.587 175.501 174.900 0.024 0.000 1.131 57 G CA 0.239 45.350 45.100 0.019 0.000 1.031 57 G HN 0.640 nan 8.290 nan 0.000 0.511 58 L N -0.791 120.443 121.223 0.018 0.000 2.418 58 L HA 0.315 4.655 4.340 0.000 0.000 0.218 58 L C 1.526 178.437 176.870 0.068 0.000 1.125 58 L CA 1.551 56.414 54.840 0.039 0.000 0.835 58 L CB 0.384 42.473 42.059 0.050 0.000 0.953 58 L HN 0.557 nan 8.230 nan 0.000 0.454 59 T N -1.935 112.647 114.554 0.047 0.000 2.700 59 T HA 0.291 4.641 4.350 0.000 0.000 0.307 59 T C -1.043 173.704 174.700 0.078 0.000 1.580 59 T CA -0.329 61.832 62.100 0.101 0.000 0.992 59 T CB 1.477 70.504 68.868 0.264 0.000 1.577 59 T HN 0.066 nan 8.240 nan 0.000 0.496 60 T N -0.328 114.302 114.554 0.127 0.000 2.925 60 T HA 0.542 4.892 4.350 0.000 0.000 0.285 60 T C 1.031 175.838 174.700 0.177 0.000 1.021 60 T CA -0.563 61.608 62.100 0.118 0.000 1.042 60 T CB 1.566 70.490 68.868 0.094 0.000 1.037 60 T HN 0.658 nan 8.240 nan 0.000 0.481 61 E N 0.491 120.781 120.200 0.151 0.000 2.130 61 E HA -0.206 4.144 4.350 0.000 0.000 0.196 61 E C 1.528 178.222 176.600 0.156 0.000 0.998 61 E CA 1.347 57.845 56.400 0.164 0.000 0.806 61 E CB -0.011 29.752 29.700 0.105 0.000 0.738 61 E HN 0.780 nan 8.360 nan 0.000 0.459 62 E N 0.378 120.653 120.200 0.126 0.000 2.427 62 E HA -0.104 4.246 4.350 0.000 0.000 0.196 62 E C 1.472 178.160 176.600 0.146 0.000 1.028 62 E CA 0.631 57.098 56.400 0.110 0.000 0.864 62 E CB 0.233 29.979 29.700 0.076 0.000 0.813 62 E HN 0.146 nan 8.360 nan 0.000 0.514 63 Q N -1.190 118.736 119.800 0.210 0.000 2.392 63 Q HA 0.161 4.501 4.340 0.000 0.000 0.219 63 Q C -0.411 175.875 176.000 0.477 0.000 0.895 63 Q CA -0.089 55.894 55.803 0.301 0.000 0.929 63 Q CB 0.329 29.235 28.738 0.279 0.000 1.077 63 Q HN 0.135 nan 8.270 nan 0.000 0.532 64 F N 2.706 122.777 119.950 0.202 0.000 2.464 64 F HA 0.219 4.746 4.527 0.000 0.000 0.353 64 F C -0.058 175.783 175.800 0.068 0.000 1.191 64 F CA -1.634 56.420 58.000 0.090 0.000 1.147 64 F CB -0.416 38.542 39.000 -0.071 0.000 1.294 64 F HN -0.239 nan 8.300 nan 0.000 0.583 65 V N 3.118 123.239 119.914 0.345 0.000 2.834 65 V HA 0.488 4.608 4.120 0.000 0.000 0.313 65 V C 0.049 176.191 176.094 0.080 0.000 1.060 65 V CA -1.072 61.311 62.300 0.138 0.000 0.989 65 V CB 1.394 33.285 31.823 0.114 0.000 1.041 65 V HN 0.529 nan 8.190 nan 0.000 0.459 66 E N 2.269 122.463 120.200 -0.011 0.000 2.417 66 E HA 0.508 4.858 4.350 0.000 0.000 0.261 66 E C 0.345 176.941 176.600 -0.006 0.000 1.000 66 E CA 0.661 57.037 56.400 -0.041 0.000 0.919 66 E CB 0.638 30.311 29.700 -0.044 0.000 0.955 66 E HN 1.280 nan 8.360 nan 0.000 0.455 67 G N 2.147 110.955 108.800 0.012 0.000 2.320 67 G HA2 0.175 4.135 3.960 0.000 0.000 0.297 67 G HA3 0.175 4.135 3.960 0.000 0.000 0.297 67 G C -0.914 174.001 174.900 0.025 0.000 1.344 67 G CA -1.137 43.950 45.100 -0.023 0.000 0.851 67 G HN 0.414 nan 8.290 nan 0.000 0.567 68 I N 0.913 121.456 120.570 -0.046 0.000 2.556 68 I HA 0.289 4.459 4.170 0.000 0.000 0.284 68 I C -0.173 175.967 176.117 0.038 0.000 1.114 68 I CA 0.107 61.415 61.300 0.013 0.000 1.418 68 I CB 0.346 38.337 38.000 -0.015 0.000 1.394 68 I HN 0.388 nan 8.210 nan 0.000 0.552 69 Y N 4.657 124.799 120.300 -0.263 0.000 2.675 69 Y HA 0.561 5.111 4.550 0.000 0.000 0.328 69 Y C -0.120 175.759 175.900 -0.036 0.000 1.092 69 Y CA -1.128 56.846 58.100 -0.210 0.000 1.190 69 Y CB 1.374 39.418 38.460 -0.693 0.000 1.350 69 Y HN 0.362 nan 8.280 nan 0.000 0.525 70 K N 0.511 121.043 120.400 0.220 0.000 2.615 70 K HA 0.612 4.932 4.320 0.000 0.000 0.249 70 K C -2.414 174.274 176.600 0.148 0.000 0.977 70 K CA -0.305 56.026 56.287 0.074 0.000 0.833 70 K CB 1.347 33.581 32.500 -0.443 0.000 1.208 70 K HN 0.448 nan 8.250 nan 0.000 0.443 71 V N 3.705 123.770 119.914 0.252 0.000 2.439 71 V HA 0.365 4.485 4.120 0.000 0.000 0.282 71 V C -0.564 175.534 176.094 0.008 0.000 1.039 71 V CA -0.420 61.970 62.300 0.150 0.000 0.913 71 V CB 1.519 33.464 31.823 0.202 0.000 0.983 71 V HN 0.829 nan 8.190 nan 0.000 0.460 72 E N 5.101 125.248 120.200 -0.089 0.000 2.186 72 E HA 0.440 4.790 4.350 0.000 0.000 0.255 72 E C -1.130 175.412 176.600 -0.097 0.000 0.881 72 E CA -0.526 55.750 56.400 -0.206 0.000 0.752 72 E CB 1.221 30.602 29.700 -0.532 0.000 1.176 72 E HN 0.618 nan 8.360 nan 0.000 0.421 73 I N 3.746 124.266 120.570 -0.083 0.000 2.312 73 I HA 0.063 4.233 4.170 0.000 0.000 0.291 73 I C 0.069 176.159 176.117 -0.046 0.000 1.031 73 I CA -0.461 60.802 61.300 -0.061 0.000 1.293 73 I CB 0.811 38.767 38.000 -0.074 0.000 1.403 73 I HN 0.481 nan 8.210 nan 0.000 0.484 74 D N 5.446 125.845 120.400 -0.002 0.000 2.398 74 D HA -0.001 4.639 4.640 0.000 0.000 0.250 74 D C 1.265 177.585 176.300 0.033 0.000 1.287 74 D CA -0.000 54.017 54.000 0.029 0.000 0.992 74 D CB 0.749 41.591 40.800 0.069 0.000 1.071 74 D HN 0.677 nan 8.370 nan 0.000 0.514 75 T N 1.371 115.957 114.554 0.054 0.000 2.739 75 T HA -0.128 4.222 4.350 0.000 0.000 0.246 75 T C 1.882 176.701 174.700 0.199 0.000 1.058 75 T CA 0.981 63.129 62.100 0.080 0.000 1.184 75 T CB -0.407 68.550 68.868 0.149 0.000 0.887 75 T HN 0.372 nan 8.240 nan 0.000 0.408 76 K N 1.004 121.553 120.400 0.249 0.000 2.169 76 K HA -0.279 4.041 4.320 0.000 0.000 0.213 76 K C 2.412 179.126 176.600 0.190 0.000 1.050 76 K CA 2.206 58.640 56.287 0.245 0.000 0.935 76 K CB -0.717 31.860 32.500 0.129 0.000 0.722 76 K HN 0.409 nan 8.250 nan 0.000 0.468 77 S N -0.317 115.457 115.700 0.123 0.000 2.359 77 S HA -0.203 4.267 4.470 0.000 0.000 0.224 77 S C 1.527 176.170 174.600 0.072 0.000 1.035 77 S CA 1.461 59.712 58.200 0.086 0.000 1.018 77 S CB -0.603 62.636 63.200 0.066 0.000 0.876 77 S HN 0.469 nan 8.310 nan 0.000 0.448 78 Y N 0.833 121.056 120.300 -0.129 0.000 2.069 78 Y HA -0.278 4.272 4.550 0.000 0.000 0.278 78 Y C 1.960 177.702 175.900 -0.264 0.000 1.175 78 Y CA 1.714 59.629 58.100 -0.308 0.000 1.134 78 Y CB -0.606 37.514 38.460 -0.567 0.000 0.965 78 Y HN 0.339 nan 8.280 nan 0.000 0.498 79 W N 0.253 121.657 121.300 0.174 0.000 2.467 79 W HA -0.107 4.553 4.660 -0.000 0.000 0.275 79 W C 2.361 178.891 176.519 0.018 0.000 1.239 79 W CA 0.345 57.739 57.345 0.081 0.000 1.266 79 W CB -0.010 29.546 29.460 0.160 0.000 1.112 79 W HN -0.116 nan 8.180 nan 0.000 0.576 80 K N 0.539 121.066 120.400 0.211 0.000 1.973 80 K HA -0.060 4.260 4.320 0.000 0.000 0.210 80 K C 1.959 178.594 176.600 0.059 0.000 1.045 80 K CA 1.334 57.692 56.287 0.118 0.000 0.937 80 K CB -1.002 31.547 32.500 0.081 0.000 0.721 80 K HN 0.024 nan 8.250 nan 0.000 0.438 81 A N 0.853 123.676 122.820 0.005 0.000 2.247 81 A HA -0.041 4.279 4.320 0.000 0.000 0.205 81 A C 1.367 178.909 177.584 -0.069 0.000 1.261 81 A CA 0.779 52.792 52.037 -0.039 0.000 0.853 81 A CB -0.312 18.647 19.000 -0.069 0.000 0.793 81 A HN 0.202 nan 8.150 nan 0.000 0.487 82 L N -2.991 118.216 121.223 -0.027 0.000 3.217 82 L HA 0.377 4.717 4.340 0.000 0.000 0.288 82 L C 1.364 178.270 176.870 0.060 0.000 1.202 82 L CA 1.226 56.057 54.840 -0.016 0.000 1.027 82 L CB 0.407 42.440 42.059 -0.044 0.000 1.427 82 L HN 0.578 nan 8.230 nan 0.000 0.600 83 G N 0.689 109.531 108.800 0.069 0.000 2.159 83 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 83 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 83 G C 0.161 175.114 174.900 0.088 0.000 0.977 83 G CA 0.463 45.603 45.100 0.067 0.000 0.652 83 G HN 0.226 nan 8.290 nan 0.000 0.531 84 I N 1.479 122.132 120.570 0.139 0.000 2.359 84 I HA 0.458 4.628 4.170 0.000 0.000 0.294 84 I C 0.619 176.807 176.117 0.119 0.000 0.987 84 I CA -0.424 60.942 61.300 0.110 0.000 1.225 84 I CB 2.057 40.100 38.000 0.071 0.000 1.366 84 I HN -0.009 nan 8.210 nan 0.000 0.466 85 S N 7.954 123.707 115.700 0.088 0.000 2.494 85 S HA 0.254 4.724 4.470 0.000 0.000 0.312 85 S C -1.998 172.651 174.600 0.081 0.000 1.121 85 S CA -0.899 57.351 58.200 0.084 0.000 1.068 85 S CB -0.287 62.957 63.200 0.073 0.000 1.141 85 S HN 0.420 nan 8.310 nan 0.000 0.527 86 P HA 0.267 nan 4.420 nan 0.000 0.278 86 P C 0.417 177.621 177.300 -0.158 0.000 1.266 86 P CA -0.682 62.396 63.100 -0.037 0.000 0.807 86 P CB 0.699 32.428 31.700 0.048 0.000 1.094 87 F N 0.215 119.788 119.950 -0.628 0.000 2.416 87 F HA 0.092 4.619 4.527 0.000 0.000 0.296 87 F C 0.753 176.193 175.800 -0.601 0.000 1.099 87 F CA 0.560 58.040 58.000 -0.866 0.000 1.427 87 F CB -0.302 37.884 39.000 -1.357 0.000 1.079 87 F HN 0.331 nan 8.300 nan 0.000 0.536 88 H N 0.254 119.252 119.070 -0.120 0.000 2.504 88 H HA 0.164 4.720 4.556 0.000 0.000 0.322 88 H C 1.090 176.312 175.328 -0.176 0.000 1.055 88 H CA -0.573 55.363 56.048 -0.187 0.000 1.231 88 H CB 1.130 30.867 29.762 -0.041 0.000 1.417 88 H HN -0.059 nan 8.280 nan 0.000 0.472 89 E N 2.550 122.653 120.200 -0.163 0.000 2.130 89 E HA -0.154 4.196 4.350 0.000 0.000 0.196 89 E C 0.389 176.898 176.600 -0.152 0.000 0.998 89 E CA 1.482 57.758 56.400 -0.207 0.000 0.806 89 E CB 0.092 29.581 29.700 -0.352 0.000 0.738 89 E HN 0.808 nan 8.360 nan 0.000 0.459 90 H N -4.519 114.494 119.070 -0.095 0.000 2.882 90 H HA 0.484 5.040 4.556 0.000 0.000 0.258 90 H C -1.462 173.700 175.328 -0.277 0.000 1.435 90 H CA -0.415 55.542 56.048 -0.151 0.000 1.190 90 H CB 0.270 29.944 29.762 -0.145 0.000 1.800 90 H HN -0.033 nan 8.280 nan 0.000 0.452 91 A N 0.768 123.526 122.820 -0.103 0.000 2.340 91 A HA 0.615 4.935 4.320 0.000 0.000 0.331 91 A C -0.665 176.911 177.584 -0.013 0.000 1.140 91 A CA -0.643 51.219 52.037 -0.293 0.000 0.801 91 A CB 1.464 20.117 19.000 -0.579 0.000 1.234 91 A HN 0.588 nan 8.150 nan 0.000 0.469 92 E N 0.894 121.132 120.200 0.062 0.000 2.278 92 E HA 0.425 4.775 4.350 0.000 0.000 0.272 92 E C -1.646 175.028 176.600 0.123 0.000 0.890 92 E CA -0.664 55.768 56.400 0.054 0.000 0.770 92 E CB 2.404 32.110 29.700 0.011 0.000 1.212 92 E HN 0.291 nan 8.360 nan 0.000 0.415 93 V N 3.535 123.536 119.914 0.145 0.000 2.239 93 V HA 0.130 4.250 4.120 0.000 0.000 0.267 93 V C -0.104 176.214 176.094 0.372 0.000 1.056 93 V CA -0.714 61.715 62.300 0.216 0.000 0.830 93 V CB 0.761 32.681 31.823 0.163 0.000 1.090 93 V HN 0.435 nan 8.190 nan 0.000 0.459 94 V N 4.790 124.877 119.914 0.288 0.000 2.470 94 V HA 0.545 4.665 4.120 0.000 0.000 0.276 94 V C -0.296 176.061 176.094 0.439 0.000 1.040 94 V CA -0.307 62.179 62.300 0.311 0.000 1.008 94 V CB -0.167 31.792 31.823 0.227 0.000 0.990 94 V HN 0.710 nan 8.190 nan 0.000 0.477 95 F N 1.281 121.378 119.950 0.244 0.000 2.605 95 F HA 0.617 5.144 4.527 0.000 0.000 0.320 95 F C -0.171 175.771 175.800 0.238 0.000 1.159 95 F CA -1.034 57.099 58.000 0.222 0.000 0.999 95 F CB 0.523 39.659 39.000 0.226 0.000 1.258 95 F HN 0.263 nan 8.300 nan 0.000 0.464 96 T N 3.833 118.517 114.554 0.216 0.000 2.793 96 T HA 0.485 4.835 4.350 0.000 0.000 0.289 96 T C 0.802 175.606 174.700 0.173 0.000 0.956 96 T CA 0.579 62.752 62.100 0.122 0.000 1.177 96 T CB 0.670 69.609 68.868 0.118 0.000 0.897 96 T HN 0.937 nan 8.240 nan 0.000 0.533 97 A N 4.096 126.906 122.820 -0.015 0.000 3.474 97 A HA 0.217 4.537 4.320 0.000 0.000 0.159 97 A C 1.680 179.184 177.584 -0.133 0.000 1.939 97 A CA -0.335 51.584 52.037 -0.198 0.000 1.265 97 A CB -0.421 18.078 19.000 -0.836 0.000 1.818 97 A HN 0.866 nan 8.150 nan 0.000 0.767 98 N N 0.771 119.192 118.700 -0.464 0.000 2.748 98 N HA -0.247 4.493 4.740 0.000 0.000 0.208 98 N C 0.174 175.613 175.510 -0.118 0.000 1.162 98 N CA 1.230 54.076 53.050 -0.340 0.000 0.967 98 N CB -0.665 37.530 38.487 -0.487 0.000 0.991 98 N HN 0.489 nan 8.380 nan 0.000 0.454 99 D N 1.564 121.935 120.400 -0.048 0.000 2.242 99 D HA -0.151 4.489 4.640 0.000 0.000 0.193 99 D C 1.268 177.561 176.300 -0.013 0.000 1.005 99 D CA 1.839 55.828 54.000 -0.019 0.000 0.856 99 D CB -0.388 40.417 40.800 0.009 0.000 1.001 99 D HN 0.275 nan 8.370 nan 0.000 0.452 100 S N -0.642 115.060 115.700 0.004 0.000 2.906 100 S HA 0.335 4.805 4.470 0.000 0.000 0.234 100 S C 1.597 176.196 174.600 -0.002 0.000 0.973 100 S CA 0.413 58.614 58.200 0.002 0.000 1.036 100 S CB -0.119 63.086 63.200 0.008 0.000 0.798 100 S HN 0.546 nan 8.310 nan 0.000 0.498 101 G N 2.073 110.864 108.800 -0.015 0.000 2.284 101 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 101 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 101 G C -2.093 172.809 174.900 0.003 0.000 0.997 101 G CA -0.083 45.007 45.100 -0.017 0.000 0.621 101 G HN 0.605 nan 8.290 nan 0.000 0.534 102 P HA 0.469 nan 4.420 nan 0.000 0.247 102 P C 0.855 178.247 177.300 0.153 0.000 1.756 102 P CA -0.725 62.408 63.100 0.054 0.000 1.117 102 P CB 1.064 32.776 31.700 0.019 0.000 1.869 103 R N 2.402 122.972 120.500 0.115 0.000 2.154 103 R HA -0.108 4.232 4.340 0.000 0.000 0.248 103 R C 0.667 177.208 176.300 0.401 0.000 1.155 103 R CA 1.253 57.454 56.100 0.169 0.000 0.979 103 R CB -0.356 30.007 30.300 0.105 0.000 0.869 103 R HN 0.307 nan 8.270 nan 0.000 0.452 104 R N 0.613 121.274 120.500 0.270 0.000 2.204 104 R HA 0.147 4.487 4.340 0.000 0.000 0.341 104 R C -0.879 175.502 176.300 0.134 0.000 1.035 104 R CA -0.388 55.851 56.100 0.232 0.000 0.887 104 R CB 0.222 30.574 30.300 0.087 0.000 1.114 104 R HN 0.033 nan 8.270 nan 0.000 0.473 105 Y N 0.652 120.980 120.300 0.047 0.000 2.330 105 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 105 Y C 0.486 176.340 175.900 -0.076 0.000 1.036 105 Y CA -0.136 57.942 58.100 -0.037 0.000 1.125 105 Y CB 2.175 40.685 38.460 0.083 0.000 1.194 105 Y HN 0.343 nan 8.280 nan 0.000 0.469 106 T N 5.195 119.713 114.554 -0.058 0.000 2.949 106 T HA 0.411 4.761 4.350 0.000 0.000 0.300 106 T C -1.069 173.577 174.700 -0.091 0.000 0.988 106 T CA -0.434 61.635 62.100 -0.051 0.000 0.993 106 T CB 0.521 69.362 68.868 -0.045 0.000 0.984 106 T HN 0.169 nan 8.240 nan 0.000 0.442 107 I N 3.642 124.168 120.570 -0.074 0.000 2.337 107 I HA 0.579 4.749 4.170 0.000 0.000 0.285 107 I C 0.484 176.584 176.117 -0.028 0.000 1.041 107 I CA -0.668 60.586 61.300 -0.077 0.000 1.199 107 I CB 0.608 38.559 38.000 -0.081 0.000 1.370 107 I HN 0.751 nan 8.210 nan 0.000 0.470 108 A N 5.000 127.806 122.820 -0.023 0.000 2.295 108 A HA 0.960 5.280 4.320 0.000 0.000 0.318 108 A C -0.219 177.371 177.584 0.010 0.000 1.134 108 A CA -0.324 51.711 52.037 -0.004 0.000 0.827 108 A CB 0.969 19.966 19.000 -0.005 0.000 1.136 108 A HN 0.729 nan 8.150 nan 0.000 0.493 109 A N 0.495 123.330 122.820 0.024 0.000 2.423 109 A HA 0.784 5.104 4.320 0.000 0.000 0.304 109 A C -1.424 176.200 177.584 0.067 0.000 1.104 109 A CA -0.465 51.611 52.037 0.066 0.000 0.757 109 A CB 1.396 20.451 19.000 0.092 0.000 1.313 109 A HN 1.437 nan 8.150 nan 0.000 0.423 110 L N 1.103 122.392 121.223 0.110 0.000 2.441 110 L HA 0.593 4.933 4.340 0.000 0.000 0.270 110 L C -1.550 175.441 176.870 0.201 0.000 0.973 110 L CA -0.068 54.840 54.840 0.113 0.000 0.842 110 L CB 1.434 43.540 42.059 0.078 0.000 1.239 110 L HN 0.645 nan 8.230 nan 0.000 0.406 111 L N 4.191 125.550 121.223 0.228 0.000 2.272 111 L HA 0.645 4.985 4.340 0.000 0.000 0.289 111 L C -0.095 177.084 176.870 0.515 0.000 1.032 111 L CA 0.039 55.112 54.840 0.388 0.000 0.810 111 L CB 1.565 43.812 42.059 0.314 0.000 1.205 111 L HN 0.662 nan 8.230 nan 0.000 0.422 112 S N 3.103 119.044 115.700 0.401 0.000 2.745 112 S HA 0.503 4.973 4.470 0.000 0.000 0.306 112 S C -1.973 172.535 174.600 -0.152 0.000 1.137 112 S CA -1.019 57.275 58.200 0.156 0.000 0.900 112 S CB 2.044 65.307 63.200 0.104 0.000 1.176 112 S HN 0.326 nan 8.310 nan 0.000 0.520 113 P HA -0.047 nan 4.420 nan 0.000 0.214 113 P C -0.195 177.239 177.300 0.223 0.000 1.163 113 P CA 1.429 64.343 63.100 -0.310 0.000 0.883 113 P CB 0.076 31.647 31.700 -0.215 0.000 0.788 114 Y N -1.213 119.035 120.300 -0.087 0.000 2.722 114 Y HA 0.600 5.150 4.550 0.000 0.000 0.314 114 Y C 0.448 176.413 175.900 0.109 0.000 1.008 114 Y CA -0.755 57.314 58.100 -0.051 0.000 1.294 114 Y CB 0.003 38.328 38.460 -0.225 0.000 1.231 114 Y HN -0.163 nan 8.280 nan 0.000 0.558 115 S N 0.754 116.706 115.700 0.419 0.000 2.680 115 S HA 0.622 5.092 4.470 0.000 0.000 0.284 115 S C -2.056 172.778 174.600 0.389 0.000 1.055 115 S CA -0.605 57.802 58.200 0.344 0.000 0.849 115 S CB 0.492 63.788 63.200 0.160 0.000 1.068 115 S HN 0.302 nan 8.310 nan 0.000 0.453 116 Y N -0.393 119.962 120.300 0.091 0.000 2.656 116 Y HA 0.869 5.419 4.550 0.000 0.000 0.334 116 Y C -1.058 174.857 175.900 0.025 0.000 1.179 116 Y CA -0.879 57.262 58.100 0.069 0.000 1.050 116 Y CB 0.935 39.432 38.460 0.063 0.000 1.308 116 Y HN 0.611 nan 8.280 nan 0.000 0.456 117 S N 0.703 116.267 115.700 -0.226 0.000 2.599 117 S HA 0.832 5.302 4.470 0.000 0.000 0.287 117 S C -1.167 173.357 174.600 -0.127 0.000 1.105 117 S CA -0.566 57.486 58.200 -0.246 0.000 0.899 117 S CB 2.074 65.219 63.200 -0.091 0.000 1.100 117 S HN 0.947 nan 8.310 nan 0.000 0.482 118 T N 0.552 115.036 114.554 -0.117 0.000 2.889 118 T HA 0.687 5.037 4.350 0.000 0.000 0.315 118 T C -1.664 173.010 174.700 -0.043 0.000 1.291 118 T CA -0.215 61.871 62.100 -0.025 0.000 1.028 118 T CB 1.930 70.828 68.868 0.049 0.000 1.235 118 T HN 0.511 nan 8.240 nan 0.000 0.491 119 T N 1.755 116.288 114.554 -0.035 0.000 2.956 119 T HA 0.740 5.090 4.350 0.000 0.000 0.312 119 T C -1.112 173.546 174.700 -0.069 0.000 1.151 119 T CA -0.273 61.797 62.100 -0.050 0.000 1.024 119 T CB 1.318 70.160 68.868 -0.043 0.000 1.140 119 T HN 0.968 nan 8.240 nan 0.000 0.473 120 A N 2.721 125.485 122.820 -0.093 0.000 2.292 120 A HA 0.786 5.106 4.320 0.000 0.000 0.319 120 A C -0.755 176.742 177.584 -0.145 0.000 1.206 120 A CA -0.470 51.478 52.037 -0.147 0.000 0.835 120 A CB 0.788 19.688 19.000 -0.166 0.000 1.164 120 A HN 0.652 nan 8.150 nan 0.000 0.505 121 V N 3.753 123.566 119.914 -0.169 0.000 2.409 121 V HA 0.349 4.469 4.120 0.000 0.000 0.290 121 V C -0.637 175.319 176.094 -0.229 0.000 1.017 121 V CA -0.413 61.796 62.300 -0.152 0.000 0.841 121 V CB 1.563 33.326 31.823 -0.100 0.000 1.003 121 V HN 0.646 nan 8.190 nan 0.000 0.426 122 V N 4.669 124.421 119.914 -0.271 0.000 2.334 122 V HA 0.542 4.662 4.120 0.000 0.000 0.281 122 V C 0.314 176.275 176.094 -0.222 0.000 1.016 122 V CA -0.390 61.670 62.300 -0.400 0.000 0.832 122 V CB 1.887 33.373 31.823 -0.560 0.000 0.999 122 V HN 0.968 nan 8.190 nan 0.000 0.439 123 T N 1.247 115.710 114.554 -0.152 0.000 2.823 123 T HA 0.391 4.741 4.350 0.000 0.000 0.279 123 T C -0.173 174.498 174.700 -0.047 0.000 0.998 123 T CA -0.772 61.279 62.100 -0.081 0.000 0.994 123 T CB 1.558 70.394 68.868 -0.052 0.000 0.960 123 T HN 0.563 nan 8.240 nan 0.000 0.448 124 N N 4.017 122.697 118.700 -0.035 0.000 2.497 124 N HA 0.088 4.828 4.740 0.000 0.000 0.268 124 N C -1.145 174.367 175.510 0.003 0.000 1.171 124 N CA -1.549 51.494 53.050 -0.010 0.000 0.948 124 N CB 1.057 39.536 38.487 -0.013 0.000 1.069 124 N HN 0.383 nan 8.380 nan 0.000 0.460 125 P HA -0.147 nan 4.420 nan 0.000 0.206 125 P C -0.471 176.837 177.300 0.013 0.000 1.142 125 P CA 1.773 64.886 63.100 0.021 0.000 0.946 125 P CB 0.193 31.911 31.700 0.030 0.000 0.777 126 K N -1.285 119.121 120.400 0.011 0.000 3.438 126 K HA 0.208 4.528 4.320 0.000 0.000 0.171 126 K C -0.933 175.670 176.600 0.006 0.000 1.154 126 K CA -0.195 56.096 56.287 0.007 0.000 0.728 126 K CB 0.768 33.273 32.500 0.008 0.000 0.956 126 K HN -0.057 nan 8.250 nan 0.000 0.529 127 E N 0.000 120.203 120.200 0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.402 56.400 0.003 0.000 0.976 127 E CB 0.000 29.701 29.700 0.002 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440