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 3e1b_1_I DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 N N 0.307 119.009 118.700 0.004 0.000 5.925 2 N HA -0.204 4.536 4.740 -0.000 0.000 0.361 2 N C -0.847 174.666 175.510 0.005 0.000 0.922 2 N CA 1.106 54.159 53.050 0.004 0.000 1.177 2 N CB -0.877 37.612 38.487 0.004 0.000 0.806 2 N HN 0.508 nan 8.380 nan 0.000 0.456 3 I N 1.208 121.781 120.570 0.005 0.000 2.416 3 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 3 I C 1.230 177.351 176.117 0.007 0.000 1.051 3 I CA 0.255 61.558 61.300 0.006 0.000 1.375 3 I CB 0.344 38.347 38.000 0.005 0.000 1.407 3 I HN 0.591 nan 8.210 nan 0.000 0.516 4 I N 1.282 121.857 120.570 0.009 0.000 4.239 4 I HA 0.257 4.427 4.170 -0.000 0.000 0.282 4 I C 1.387 177.512 176.117 0.014 0.000 1.112 4 I CA -0.234 61.072 61.300 0.011 0.000 1.324 4 I CB -0.118 37.889 38.000 0.011 0.000 1.786 4 I HN 0.254 nan 8.210 nan 0.000 0.427 5 K N 0.819 121.227 120.400 0.013 0.000 2.168 5 K HA 0.150 4.469 4.320 -0.000 0.000 0.201 5 K C 2.037 178.646 176.600 0.015 0.000 1.049 5 K CA 1.111 57.408 56.287 0.017 0.000 0.974 5 K CB 0.092 32.602 32.500 0.017 0.000 0.792 5 K HN 0.213 nan 8.250 nan 0.000 0.463 6 Q N 1.122 120.929 119.800 0.011 0.000 1.985 6 Q HA -0.188 4.151 4.340 -0.000 0.000 0.207 6 Q C 1.988 177.990 176.000 0.003 0.000 0.996 6 Q CA 1.513 57.320 55.803 0.007 0.000 0.851 6 Q CB -0.358 28.382 28.738 0.004 0.000 0.921 6 Q HN 0.171 nan 8.270 nan 0.000 0.418 7 L N 0.604 121.828 121.223 0.003 0.000 2.027 7 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 7 L C 0.410 177.276 176.870 -0.007 0.000 1.074 7 L CA 1.727 56.566 54.840 -0.002 0.000 0.745 7 L CB -0.452 41.608 42.059 0.001 0.000 0.898 7 L HN 0.355 nan 8.230 nan 0.000 0.433 8 E N -0.363 119.837 120.200 0.000 0.000 2.400 8 E HA 0.199 4.548 4.350 -0.000 0.000 0.232 8 E C 0.243 176.849 176.600 0.010 0.000 0.988 8 E CA -0.135 56.265 56.400 -0.000 0.000 0.823 8 E CB 0.506 30.215 29.700 0.015 0.000 1.246 8 E HN 0.456 nan 8.360 nan 0.000 0.441 9 Q N 1.848 121.640 119.800 -0.013 0.000 2.379 9 Q HA 0.119 4.459 4.340 -0.000 0.000 0.184 9 Q C 0.452 176.421 176.000 -0.051 0.000 0.663 9 Q CA 0.053 55.860 55.803 0.006 0.000 0.870 9 Q CB 0.781 29.530 28.738 0.020 0.000 1.238 9 Q HN 0.348 nan 8.270 nan 0.000 0.475 10 E N 0.676 120.821 120.200 -0.091 0.000 2.702 10 E HA -0.022 4.328 4.350 -0.000 0.000 0.225 10 E C 0.938 177.441 176.600 -0.162 0.000 0.942 10 E CA 0.058 56.371 56.400 -0.144 0.000 1.210 10 E CB 0.587 30.265 29.700 -0.038 0.000 1.143 10 E HN 0.151 nan 8.360 nan 0.000 0.544 11 Q N 1.523 121.243 119.800 -0.134 0.000 2.576 11 Q HA -0.120 4.220 4.340 -0.000 0.000 0.218 11 Q C 1.621 177.551 176.000 -0.116 0.000 0.983 11 Q CA 0.785 56.528 55.803 -0.100 0.000 0.920 11 Q CB -0.452 28.244 28.738 -0.070 0.000 0.973 11 Q HN 0.435 nan 8.270 nan 0.000 0.528 12 M N -0.077 119.416 119.600 -0.179 0.000 2.419 12 M HA -0.112 4.367 4.480 -0.000 0.000 0.260 12 M C -0.023 176.219 176.300 -0.097 0.000 1.073 12 M CA 1.283 56.479 55.300 -0.173 0.000 1.056 12 M CB 0.208 32.648 32.600 -0.267 0.000 1.394 12 M HN 0.127 nan 8.290 nan 0.000 0.444 13 K N -0.611 119.741 120.400 -0.080 0.000 2.535 13 K HA 0.109 4.429 4.320 -0.000 0.000 0.251 13 K C 0.469 177.037 176.600 -0.053 0.000 0.942 13 K CA -0.415 55.836 56.287 -0.060 0.000 0.798 13 K CB 1.279 33.742 32.500 -0.063 0.000 1.267 13 K HN 0.224 nan 8.250 nan 0.000 0.434 14 Q N 1.925 121.699 119.800 -0.043 0.000 2.369 14 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 14 Q C -0.493 175.482 176.000 -0.042 0.000 0.963 14 Q CA 1.109 56.889 55.803 -0.038 0.000 0.894 14 Q CB -0.020 28.700 28.738 -0.030 0.000 0.965 14 Q HN 0.474 nan 8.270 nan 0.000 0.475 15 D N 1.519 121.889 120.400 -0.050 0.000 2.485 15 D HA 0.150 4.789 4.640 -0.000 0.000 0.229 15 D C -0.380 175.870 176.300 -0.084 0.000 1.101 15 D CA -0.611 53.352 54.000 -0.061 0.000 0.906 15 D CB 1.392 42.156 40.800 -0.060 0.000 1.019 15 D HN 0.007 nan 8.370 nan 0.000 0.516 16 V N 3.662 123.527 119.914 -0.082 0.000 2.584 16 V HA 0.018 4.137 4.120 -0.000 0.000 0.303 16 V C -1.687 174.303 176.094 -0.174 0.000 1.035 16 V CA -0.580 61.661 62.300 -0.099 0.000 1.172 16 V CB 0.300 32.083 31.823 -0.067 0.000 0.896 16 V HN 0.522 nan 8.190 nan 0.000 0.486 17 P HA 0.257 nan 4.420 nan 0.000 0.277 17 P C -0.040 176.754 177.300 -0.843 0.000 1.240 17 P CA -0.109 62.668 63.100 -0.539 0.000 0.798 17 P CB 1.561 32.913 31.700 -0.579 0.000 0.979 18 S N 0.105 115.266 115.700 -0.898 0.000 2.604 18 S HA 0.129 4.599 4.470 -0.000 0.000 0.235 18 S C 0.623 174.896 174.600 -0.544 0.000 1.043 18 S CA -0.256 57.572 58.200 -0.620 0.000 0.997 18 S CB -0.642 62.391 63.200 -0.278 0.000 0.956 18 S HN 0.308 nan 8.310 nan 0.000 0.535 19 F N 1.352 121.244 119.950 -0.096 0.000 2.935 19 F HA -0.282 4.245 4.527 -0.000 0.000 0.317 19 F C 1.377 177.104 175.800 -0.123 0.000 0.699 19 F CA 0.617 58.537 58.000 -0.133 0.000 1.127 19 F CB -2.316 36.554 39.000 -0.217 0.000 1.491 19 F HN 0.212 nan 8.300 nan 0.000 0.337 20 R N 0.294 120.779 120.500 -0.025 0.000 2.117 20 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 20 R C -0.635 175.685 176.300 0.033 0.000 1.143 20 R CA 1.767 57.869 56.100 0.004 0.000 0.968 20 R CB -1.439 28.849 30.300 -0.019 0.000 0.863 20 R HN 0.448 nan 8.270 nan 0.000 0.444 21 P HA 0.371 nan 4.420 nan 0.000 0.338 21 P C 0.168 177.496 177.300 0.046 0.000 1.273 21 P CA -0.040 63.077 63.100 0.028 0.000 0.778 21 P CB 0.945 32.647 31.700 0.002 0.000 1.452 22 G N -1.574 107.244 108.800 0.028 0.000 2.175 22 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.182 22 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.182 22 G C -0.534 174.376 174.900 0.016 0.000 1.003 22 G CA 0.000 45.115 45.100 0.026 0.000 0.666 22 G HN 0.714 nan 8.290 nan 0.000 0.506 23 D N 0.138 120.546 120.400 0.014 0.000 2.646 23 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 23 D C 0.805 177.102 176.300 -0.006 0.000 1.099 23 D CA 0.730 54.734 54.000 0.007 0.000 0.849 23 D CB 1.562 42.374 40.800 0.020 0.000 1.448 23 D HN 0.352 nan 8.370 nan 0.000 0.489 24 T N 2.015 116.561 114.554 -0.014 0.000 3.795 24 T HA -0.148 4.202 4.350 -0.000 0.000 0.370 24 T C 1.116 175.803 174.700 -0.022 0.000 0.761 24 T CA 0.861 62.950 62.100 -0.018 0.000 1.923 24 T CB -1.140 67.720 68.868 -0.013 0.000 1.795 24 T HN 0.286 nan 8.240 nan 0.000 0.762 25 V N 0.395 120.290 119.914 -0.031 0.000 2.535 25 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 25 V C 1.906 177.970 176.094 -0.050 0.000 1.045 25 V CA 2.003 64.279 62.300 -0.041 0.000 1.058 25 V CB -0.466 31.327 31.823 -0.049 0.000 0.689 25 V HN 0.894 nan 8.190 nan 0.000 0.461 26 E N -1.010 119.157 120.200 -0.055 0.000 5.150 26 E HA -0.295 4.055 4.350 -0.000 0.000 0.167 26 E C 0.794 177.347 176.600 -0.078 0.000 1.196 26 E CA 1.398 57.764 56.400 -0.058 0.000 2.189 26 E CB -1.698 27.977 29.700 -0.042 0.000 1.820 26 E HN 0.641 nan 8.360 nan 0.000 0.420 27 V N 0.494 120.356 119.914 -0.088 0.000 3.237 27 V HA 0.174 4.294 4.120 -0.000 0.000 0.305 27 V C 0.694 176.679 176.094 -0.181 0.000 1.096 27 V CA -0.071 62.156 62.300 -0.123 0.000 1.130 27 V CB 0.768 32.523 31.823 -0.114 0.000 1.048 27 V HN 0.101 nan 8.190 nan 0.000 0.484 28 K N 1.258 121.502 120.400 -0.261 0.000 2.127 28 K HA 0.750 5.070 4.320 -0.000 0.000 0.240 28 K C -0.735 175.536 176.600 -0.548 0.000 1.024 28 K CA -0.623 55.444 56.287 -0.367 0.000 0.918 28 K CB 1.862 34.138 32.500 -0.375 0.000 1.108 28 K HN 0.542 nan 8.250 nan 0.000 0.485 29 V N 0.455 120.005 119.914 -0.605 0.000 3.040 29 V HA 0.241 4.360 4.120 -0.000 0.000 0.312 29 V C -1.110 174.521 176.094 -0.772 0.000 1.115 29 V CA -0.896 60.951 62.300 -0.754 0.000 0.998 29 V CB 1.544 33.137 31.823 -0.384 0.000 1.042 29 V HN 0.821 nan 8.190 nan 0.000 0.433 30 W N 3.077 124.148 121.300 -0.381 0.000 3.435 30 W HA 0.247 4.907 4.660 -0.000 0.000 0.303 30 W C 0.688 176.991 176.519 -0.359 0.000 1.297 30 W CA -0.618 56.294 57.345 -0.723 0.000 1.638 30 W CB -0.517 28.345 29.460 -0.997 0.000 1.015 30 W HN 0.295 nan 8.180 nan 0.000 0.760 31 V N 2.021 121.896 119.914 -0.065 0.000 2.699 31 V HA -0.243 3.877 4.120 -0.000 0.000 0.296 31 V C 1.328 177.537 176.094 0.191 0.000 1.030 31 V CA 0.582 62.904 62.300 0.036 0.000 1.219 31 V CB -0.003 31.780 31.823 -0.067 0.000 0.848 31 V HN 0.296 nan 8.190 nan 0.000 0.468 32 V N 4.256 124.304 119.914 0.224 0.000 2.270 32 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 32 V C 1.888 178.124 176.094 0.237 0.000 1.043 32 V CA 2.621 65.092 62.300 0.285 0.000 1.014 32 V CB -0.233 31.728 31.823 0.230 0.000 0.645 32 V HN 1.207 nan 8.190 nan 0.000 0.447 33 E N 0.094 120.413 120.200 0.198 0.000 3.865 33 E HA -0.310 4.040 4.350 -0.000 0.000 0.284 33 E C 0.737 177.398 176.600 0.103 0.000 1.315 33 E CA 1.712 58.200 56.400 0.147 0.000 1.960 33 E CB -1.661 28.124 29.700 0.141 0.000 1.748 33 E HN 1.296 nan 8.360 nan 0.000 0.299 34 G N -0.649 108.206 108.800 0.092 0.000 2.040 34 G HA2 0.189 4.149 3.960 -0.000 0.000 0.195 34 G HA3 0.189 4.149 3.960 -0.000 0.000 0.195 34 G C -0.100 174.822 174.900 0.036 0.000 2.245 34 G CA 0.814 45.946 45.100 0.054 0.000 0.911 34 G HN 0.410 nan 8.290 nan 0.000 0.566 35 S N 1.462 117.173 115.700 0.019 0.000 2.368 35 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 35 S C 1.891 176.489 174.600 -0.003 0.000 1.044 35 S CA 2.476 60.674 58.200 -0.003 0.000 1.062 35 S CB -0.438 62.743 63.200 -0.031 0.000 0.931 35 S HN 1.057 nan 8.310 nan 0.000 0.440 36 K N -0.461 119.937 120.400 -0.003 0.000 3.209 36 K HA -0.216 4.104 4.320 -0.000 0.000 0.289 36 K C 0.642 177.237 176.600 -0.009 0.000 1.191 36 K CA 1.280 57.564 56.287 -0.004 0.000 0.851 36 K CB -1.233 31.267 32.500 -0.001 0.000 1.242 36 K HN 0.494 nan 8.250 nan 0.000 0.480 37 K N -0.356 120.035 120.400 -0.015 0.000 2.557 37 K HA 0.233 4.553 4.320 -0.000 0.000 0.246 37 K C 1.676 178.262 176.600 -0.024 0.000 1.206 37 K CA -0.152 56.123 56.287 -0.019 0.000 0.820 37 K CB 0.349 32.836 32.500 -0.023 0.000 1.588 37 K HN 0.002 nan 8.250 nan 0.000 0.409 38 R N -0.254 120.225 120.500 -0.034 0.000 2.610 38 R HA 0.335 4.675 4.340 -0.000 0.000 0.171 38 R C 1.112 177.383 176.300 -0.049 0.000 0.892 38 R CA 0.181 56.257 56.100 -0.039 0.000 1.086 38 R CB 0.503 30.778 30.300 -0.042 0.000 1.320 38 R HN 0.015 nan 8.270 nan 0.000 0.582 39 L N 2.333 123.514 121.223 -0.072 0.000 3.289 39 L HA 0.218 4.558 4.340 -0.000 0.000 0.291 39 L C 0.253 177.057 176.870 -0.110 0.000 1.279 39 L CA -0.080 54.704 54.840 -0.093 0.000 1.025 39 L CB 0.771 42.755 42.059 -0.125 0.000 1.413 39 L HN 0.313 nan 8.230 nan 0.000 0.593 40 Q N -0.377 119.380 119.800 -0.072 0.000 2.243 40 Q HA -0.349 3.991 4.340 -0.000 0.000 0.208 40 Q C 0.578 176.546 176.000 -0.052 0.000 0.722 40 Q CA 1.114 56.893 55.803 -0.040 0.000 1.420 40 Q CB -1.846 26.890 28.738 -0.003 0.000 1.787 40 Q HN 0.605 nan 8.270 nan 0.000 0.653 41 A N -0.412 122.300 122.820 -0.180 0.000 6.624 41 A HA -0.010 4.310 4.320 -0.000 0.000 0.256 41 A C -0.033 177.478 177.584 -0.122 0.000 2.105 41 A CA 1.324 53.183 52.037 -0.297 0.000 0.727 41 A CB -1.452 17.472 19.000 -0.128 0.000 1.026 41 A HN 0.828 nan 8.150 nan 0.000 0.385 42 F N -1.567 118.455 119.950 0.120 0.000 2.593 42 F HA 0.614 5.140 4.527 -0.000 0.000 0.320 42 F C 1.246 177.133 175.800 0.144 0.000 1.060 42 F CA -0.859 57.239 58.000 0.164 0.000 0.940 42 F CB 1.498 40.655 39.000 0.262 0.000 1.268 42 F HN 0.583 nan 8.300 nan 0.000 0.475 43 E N 1.076 121.495 120.200 0.365 0.000 2.122 43 E HA 0.136 4.486 4.350 -0.000 0.000 0.190 43 E C 0.878 177.608 176.600 0.216 0.000 0.977 43 E CA 0.967 57.533 56.400 0.276 0.000 0.820 43 E CB -0.161 29.736 29.700 0.327 0.000 0.770 43 E HN 0.879 nan 8.360 nan 0.000 0.462 44 G N 1.442 110.336 108.800 0.157 0.000 2.694 44 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.247 44 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.247 44 G C -0.261 174.583 174.900 -0.093 0.000 0.989 44 G CA 0.274 45.376 45.100 0.004 0.000 1.252 44 G HN 0.079 nan 8.290 nan 0.000 0.483 45 V N 3.203 122.993 119.914 -0.207 0.000 2.735 45 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 45 V C 1.064 177.010 176.094 -0.247 0.000 1.061 45 V CA -0.721 61.445 62.300 -0.224 0.000 0.913 45 V CB 1.884 33.489 31.823 -0.362 0.000 1.005 45 V HN 1.177 nan 8.190 nan 0.000 0.428 46 V N 5.793 125.593 119.914 -0.190 0.000 2.584 46 V HA 0.056 4.176 4.120 -0.000 0.000 0.303 46 V C 0.511 176.499 176.094 -0.177 0.000 1.035 46 V CA 0.419 62.619 62.300 -0.167 0.000 1.172 46 V CB 0.236 31.991 31.823 -0.113 0.000 0.896 46 V HN 0.660 nan 8.190 nan 0.000 0.486 47 I N 7.596 128.066 120.570 -0.168 0.000 2.577 47 I HA 0.189 4.359 4.170 -0.000 0.000 0.299 47 I C 0.842 176.900 176.117 -0.099 0.000 1.157 47 I CA 0.824 62.041 61.300 -0.138 0.000 1.418 47 I CB -0.002 37.921 38.000 -0.129 0.000 1.467 47 I HN 0.764 nan 8.210 nan 0.000 0.624 48 A N 8.347 131.110 122.820 -0.095 0.000 3.308 48 A HA 0.432 4.751 4.320 -0.000 0.000 0.275 48 A C 0.199 177.752 177.584 -0.052 0.000 0.950 48 A CA -0.590 51.409 52.037 -0.063 0.000 0.987 48 A CB -0.100 18.866 19.000 -0.057 0.000 1.146 48 A HN 0.713 nan 8.150 nan 0.000 0.488 49 I N -1.958 118.585 120.570 -0.045 0.000 2.892 49 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 49 I C 0.067 176.187 176.117 0.006 0.000 1.205 49 I CA -0.098 61.187 61.300 -0.026 0.000 1.409 49 I CB 0.419 38.408 38.000 -0.017 0.000 1.367 49 I HN 0.331 nan 8.210 nan 0.000 0.597 50 R N 3.665 124.171 120.500 0.010 0.000 2.854 50 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 50 R C -1.031 175.277 176.300 0.013 0.000 0.994 50 R CA -1.003 55.114 56.100 0.028 0.000 0.945 50 R CB 1.912 32.224 30.300 0.019 0.000 1.194 50 R HN 0.738 nan 8.270 nan 0.000 0.476 51 N N 0.856 119.547 118.700 -0.015 0.000 2.331 51 N HA 0.291 5.031 4.740 -0.000 0.000 0.280 51 N C -1.425 173.922 175.510 -0.272 0.000 1.155 51 N CA -0.655 52.359 53.050 -0.061 0.000 0.822 51 N CB 2.694 41.244 38.487 0.104 0.000 1.619 51 N HN 0.425 nan 8.380 nan 0.000 0.476 52 R N 0.584 120.908 120.500 -0.294 0.000 2.734 52 R HA 0.252 4.592 4.340 -0.000 0.000 0.242 52 R C 0.026 176.166 176.300 -0.266 0.000 1.617 52 R CA -0.304 55.577 56.100 -0.364 0.000 1.572 52 R CB -0.178 30.004 30.300 -0.196 0.000 1.477 52 R HN 0.694 nan 8.270 nan 0.000 0.707 53 G N 2.773 111.314 108.800 -0.432 0.000 3.356 53 G HA2 0.243 4.203 3.960 -0.000 0.000 0.239 53 G HA3 0.243 4.203 3.960 -0.000 0.000 0.239 53 G C -0.068 174.849 174.900 0.028 0.000 1.252 53 G CA 0.228 45.321 45.100 -0.011 0.000 1.611 53 G HN 0.311 nan 8.290 nan 0.000 0.580 54 L N -6.166 115.059 121.223 0.004 0.000 2.389 54 L HA 0.645 4.984 4.340 -0.000 0.000 0.249 54 L C 0.594 177.560 176.870 0.160 0.000 1.083 54 L CA -1.778 53.104 54.840 0.071 0.000 0.876 54 L CB 0.708 42.774 42.059 0.012 0.000 1.489 54 L HN 0.373 nan 8.230 nan 0.000 0.412 55 H N 0.594 119.692 119.070 0.047 0.000 2.884 55 H HA -0.203 4.353 4.556 -0.000 0.000 0.289 55 H C 0.047 175.403 175.328 0.047 0.000 1.142 55 H CA 0.520 56.594 56.048 0.043 0.000 1.158 55 H CB -0.428 29.353 29.762 0.032 0.000 1.325 55 H HN 1.412 nan 8.280 nan 0.000 0.366 56 S N -2.658 113.166 115.700 0.206 0.000 3.267 56 S HA -0.080 4.390 4.470 -0.000 0.000 0.389 56 S C 0.543 175.106 174.600 -0.062 0.000 0.863 56 S CA 0.749 59.043 58.200 0.156 0.000 1.354 56 S CB -1.505 61.782 63.200 0.145 0.000 1.008 56 S HN 1.225 nan 8.310 nan 0.000 0.602 57 A N 2.628 125.360 122.820 -0.145 0.000 2.709 57 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 57 A C 0.888 178.269 177.584 -0.338 0.000 1.280 57 A CA 0.260 52.130 52.037 -0.278 0.000 1.034 57 A CB -0.870 18.054 19.000 -0.127 0.000 1.255 57 A HN 1.614 nan 8.150 nan 0.000 0.547 58 F N 1.693 121.631 119.950 -0.020 0.000 2.158 58 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 58 F C 2.035 177.813 175.800 -0.038 0.000 1.060 58 F CA 1.917 59.904 58.000 -0.022 0.000 1.284 58 F CB -1.807 37.194 39.000 0.001 0.000 1.035 58 F HN 0.200 nan 8.300 nan 0.000 0.496 59 T N -0.820 113.574 114.554 -0.266 0.000 3.051 59 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 59 T C 1.384 176.032 174.700 -0.087 0.000 1.127 59 T CA 0.723 62.736 62.100 -0.145 0.000 1.107 59 T CB -1.265 67.496 68.868 -0.178 0.000 0.898 59 T HN 0.507 nan 8.240 nan 0.000 0.517 60 V N -0.572 119.286 119.914 -0.093 0.000 3.515 60 V HA 0.262 4.381 4.120 -0.000 0.000 0.298 60 V C 1.007 177.088 176.094 -0.023 0.000 1.206 60 V CA -0.459 61.807 62.300 -0.056 0.000 1.253 60 V CB -1.736 30.046 31.823 -0.069 0.000 1.035 60 V HN 0.419 nan 8.190 nan 0.000 0.428 61 R N 2.342 122.837 120.500 -0.007 0.000 2.606 61 R HA 0.101 4.441 4.340 -0.000 0.000 0.276 61 R C 0.591 176.899 176.300 0.014 0.000 1.416 61 R CA -0.087 56.015 56.100 0.003 0.000 1.064 61 R CB -0.098 30.206 30.300 0.007 0.000 1.117 61 R HN 0.688 nan 8.270 nan 0.000 0.543 62 K N 4.247 124.654 120.400 0.011 0.000 2.436 62 K HA 0.034 4.354 4.320 -0.000 0.000 0.275 62 K C -0.503 176.087 176.600 -0.016 0.000 0.999 62 K CA 0.056 56.354 56.287 0.017 0.000 0.980 62 K CB 0.547 33.055 32.500 0.015 0.000 0.919 62 K HN 0.550 nan 8.250 nan 0.000 0.484 63 I N 4.441 124.986 120.570 -0.042 0.000 2.460 63 I HA 0.053 4.223 4.170 -0.000 0.000 0.277 63 I C 0.705 176.785 176.117 -0.062 0.000 1.057 63 I CA -0.381 60.855 61.300 -0.105 0.000 1.179 63 I CB 1.591 39.440 38.000 -0.252 0.000 1.329 63 I HN 0.698 nan 8.210 nan 0.000 0.478 64 S N 3.224 118.902 115.700 -0.036 0.000 2.462 64 S HA -0.105 4.364 4.470 -0.000 0.000 0.243 64 S C 0.867 175.469 174.600 0.003 0.000 1.003 64 S CA 1.120 59.314 58.200 -0.009 0.000 0.970 64 S CB -0.410 62.781 63.200 -0.015 0.000 0.762 64 S HN 0.626 nan 8.310 nan 0.000 0.510 65 N N -0.115 118.581 118.700 -0.006 0.000 2.413 65 N HA 0.441 5.181 4.740 -0.000 0.000 0.266 65 N C 1.226 176.754 175.510 0.031 0.000 1.238 65 N CA 0.351 53.402 53.050 0.002 0.000 0.972 65 N CB 0.226 38.702 38.487 -0.019 0.000 1.210 65 N HN 0.084 nan 8.380 nan 0.000 0.547 66 G N -0.783 108.032 108.800 0.025 0.000 2.777 66 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.211 66 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.211 66 G C 0.109 175.037 174.900 0.046 0.000 1.149 66 G CA 0.025 45.145 45.100 0.034 0.000 0.785 66 G HN 0.743 nan 8.290 nan 0.000 0.536 67 E N 0.444 120.673 120.200 0.048 0.000 3.265 67 E HA 0.387 4.737 4.350 -0.000 0.000 0.262 67 E C 1.057 177.716 176.600 0.098 0.000 1.480 67 E CA 0.169 56.601 56.400 0.055 0.000 1.548 67 E CB -0.589 29.129 29.700 0.030 0.000 1.330 67 E HN 0.293 nan 8.360 nan 0.000 0.431 68 G N 0.445 109.300 108.800 0.093 0.000 2.198 68 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.057 68 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.057 68 G C 0.567 175.496 174.900 0.048 0.000 0.803 68 G CA -0.240 44.913 45.100 0.089 0.000 1.140 68 G HN 0.531 nan 8.290 nan 0.000 0.405 69 V N -0.313 119.621 119.914 0.033 0.000 3.541 69 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 69 V C 0.728 176.834 176.094 0.020 0.000 1.215 69 V CA 1.868 64.161 62.300 -0.011 0.000 1.176 69 V CB -1.235 30.535 31.823 -0.088 0.000 0.854 69 V HN 1.111 nan 8.190 nan 0.000 0.496 70 E N 1.642 121.868 120.200 0.043 0.000 2.708 70 E HA -0.276 4.074 4.350 -0.000 0.000 0.150 70 E C 0.571 177.198 176.600 0.044 0.000 1.853 70 E CA 0.800 57.224 56.400 0.040 0.000 0.643 70 E CB -0.979 28.733 29.700 0.022 0.000 1.078 70 E HN 0.838 nan 8.360 nan 0.000 0.345 71 R N -0.524 120.015 120.500 0.066 0.000 3.822 71 R HA -0.209 4.131 4.340 -0.000 0.000 0.366 71 R C 0.645 176.980 176.300 0.058 0.000 1.137 71 R CA 0.916 57.049 56.100 0.054 0.000 0.933 71 R CB -2.482 27.836 30.300 0.029 0.000 1.522 71 R HN 0.599 nan 8.270 nan 0.000 0.519 72 V N -3.923 116.042 119.914 0.085 0.000 3.329 72 V HA 0.335 4.455 4.120 -0.000 0.000 0.317 72 V C 0.159 176.345 176.094 0.152 0.000 1.495 72 V CA -0.295 62.055 62.300 0.082 0.000 1.105 72 V CB 0.337 32.184 31.823 0.041 0.000 0.985 72 V HN 0.144 nan 8.190 nan 0.000 0.475 73 F N 3.628 123.577 119.950 -0.001 0.000 2.552 73 F HA 0.460 4.987 4.527 -0.000 0.000 0.342 73 F C 0.528 176.331 175.800 0.004 0.000 1.257 73 F CA -0.330 57.671 58.000 0.003 0.000 1.058 73 F CB -0.397 38.605 39.000 0.002 0.000 1.288 73 F HN 0.409 nan 8.300 nan 0.000 0.627 74 Q N 3.023 123.036 119.800 0.356 0.000 2.235 74 Q HA 0.491 4.831 4.340 -0.000 0.000 0.256 74 Q C -0.162 176.000 176.000 0.271 0.000 0.951 74 Q CA -0.718 55.217 55.803 0.219 0.000 0.890 74 Q CB 2.266 31.074 28.738 0.117 0.000 1.279 74 Q HN 0.558 nan 8.270 nan 0.000 0.444 75 T N -0.274 114.388 114.554 0.181 0.000 2.883 75 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 75 T C -1.489 173.311 174.700 0.166 0.000 1.158 75 T CA -0.603 61.611 62.100 0.190 0.000 1.007 75 T CB 1.098 70.067 68.868 0.169 0.000 1.186 75 T HN 0.607 nan 8.240 nan 0.000 0.499 76 H N 3.062 122.179 119.070 0.077 0.000 3.067 76 H HA 0.263 4.819 4.556 -0.000 0.000 0.265 76 H C 1.326 176.695 175.328 0.069 0.000 1.234 76 H CA 0.539 56.628 56.048 0.068 0.000 1.452 76 H CB 0.648 30.450 29.762 0.066 0.000 1.527 76 H HN 0.664 nan 8.280 nan 0.000 0.486 77 S N 5.006 120.673 115.700 -0.055 0.000 2.393 77 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 77 S C -1.379 173.221 174.600 -0.001 0.000 1.061 77 S CA 0.653 58.835 58.200 -0.029 0.000 1.129 77 S CB -0.713 62.466 63.200 -0.034 0.000 1.011 77 S HN 0.620 nan 8.310 nan 0.000 0.436 78 P HA 0.147 nan 4.420 nan 0.000 0.262 78 P C 0.791 178.194 177.300 0.172 0.000 1.182 78 P CA 0.797 63.938 63.100 0.069 0.000 0.761 78 P CB 0.612 32.368 31.700 0.093 0.000 0.795 79 V N 0.942 120.927 119.914 0.118 0.000 0.497 79 V HA -0.328 3.791 4.120 -0.000 0.000 0.072 79 V C 1.928 178.088 176.094 0.110 0.000 2.746 79 V CA 2.155 64.520 62.300 0.109 0.000 3.772 79 V CB -2.525 29.364 31.823 0.110 0.000 1.136 79 V HN 0.538 nan 8.190 nan 0.000 1.139 80 V N 0.185 120.176 119.914 0.129 0.000 2.594 80 V HA 0.086 4.206 4.120 -0.000 0.000 0.253 80 V C 0.709 176.860 176.094 0.094 0.000 1.069 80 V CA 2.476 64.850 62.300 0.124 0.000 1.082 80 V CB -0.670 31.237 31.823 0.140 0.000 0.680 80 V HN 1.131 nan 8.190 nan 0.000 0.469 81 D N -1.682 118.758 120.400 0.067 0.000 2.759 81 D HA 0.322 4.962 4.640 -0.000 0.000 0.321 81 D C 0.827 177.150 176.300 0.039 0.000 1.267 81 D CA 0.098 54.120 54.000 0.038 0.000 0.933 81 D CB 0.830 41.618 40.800 -0.019 0.000 1.431 81 D HN 0.040 nan 8.370 nan 0.000 0.504 82 S N -0.263 115.454 115.700 0.028 0.000 2.547 82 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 82 S C 1.247 175.856 174.600 0.014 0.000 0.980 82 S CA 0.079 58.302 58.200 0.038 0.000 0.941 82 S CB -1.169 62.060 63.200 0.048 0.000 0.763 82 S HN 0.610 nan 8.310 nan 0.000 0.532 83 I N 1.836 122.407 120.570 0.001 0.000 3.104 83 I HA -0.224 3.946 4.170 -0.000 0.000 0.126 83 I C 0.524 176.634 176.117 -0.012 0.000 0.932 83 I CA 0.147 61.444 61.300 -0.006 0.000 2.771 83 I CB -2.540 35.461 38.000 0.002 0.000 0.892 83 I HN 0.341 nan 8.210 nan 0.000 0.349 84 S N 1.383 117.070 115.700 -0.020 0.000 2.584 84 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 84 S C 0.798 175.384 174.600 -0.022 0.000 1.346 84 S CA 0.180 58.367 58.200 -0.021 0.000 1.018 84 S CB 2.018 65.198 63.200 -0.032 0.000 0.899 84 S HN 0.354 nan 8.310 nan 0.000 0.542 85 V N 3.198 123.099 119.914 -0.021 0.000 2.911 85 V HA 0.382 4.502 4.120 -0.000 0.000 0.237 85 V C 0.280 176.362 176.094 -0.020 0.000 1.156 85 V CA 0.438 62.724 62.300 -0.023 0.000 1.180 85 V CB -0.635 31.171 31.823 -0.028 0.000 0.932 85 V HN 1.046 nan 8.190 nan 0.000 0.483 86 K N 1.758 122.147 120.400 -0.018 0.000 5.029 86 K HA -0.232 4.088 4.320 -0.000 0.000 0.303 86 K C -0.063 176.529 176.600 -0.014 0.000 0.753 86 K CA 0.358 56.635 56.287 -0.016 0.000 0.889 86 K CB -0.613 31.875 32.500 -0.020 0.000 1.950 86 K HN 0.482 nan 8.250 nan 0.000 0.390 87 R N 1.856 122.350 120.500 -0.011 0.000 4.980 87 R HA -0.045 4.295 4.340 -0.000 0.000 0.190 87 R C 1.597 177.893 176.300 -0.006 0.000 2.095 87 R CA 0.088 56.183 56.100 -0.008 0.000 1.717 87 R CB -0.057 30.237 30.300 -0.009 0.000 1.337 87 R HN 0.367 nan 8.270 nan 0.000 0.820 88 R N -0.086 120.409 120.500 -0.007 0.000 2.200 88 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 88 R C 0.516 176.813 176.300 -0.005 0.000 1.033 88 R CA 1.005 57.101 56.100 -0.008 0.000 1.000 88 R CB 0.429 30.722 30.300 -0.012 0.000 0.906 88 R HN 0.461 nan 8.270 nan 0.000 0.462 89 G N -1.402 107.397 108.800 -0.003 0.000 2.325 89 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 89 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 89 G C -1.951 172.952 174.900 0.005 0.000 1.274 89 G CA -0.313 44.787 45.100 0.000 0.000 0.857 89 G HN 0.279 nan 8.290 nan 0.000 0.499 90 A N -1.469 121.355 122.820 0.007 0.000 2.572 90 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 90 A C -1.496 176.092 177.584 0.006 0.000 1.072 90 A CA -0.568 51.476 52.037 0.012 0.000 0.691 90 A CB 2.066 21.077 19.000 0.019 0.000 1.291 90 A HN 1.749 nan 8.150 nan 0.000 0.404 91 V N 1.574 121.491 119.914 0.004 0.000 2.612 91 V HA 0.358 4.477 4.120 -0.000 0.000 0.301 91 V C -0.502 175.587 176.094 -0.008 0.000 1.059 91 V CA -0.724 61.574 62.300 -0.004 0.000 0.886 91 V CB 1.686 33.505 31.823 -0.008 0.000 1.007 91 V HN 0.888 nan 8.190 nan 0.000 0.426 92 R N 3.082 123.576 120.500 -0.010 0.000 2.498 92 R HA 0.172 4.512 4.340 -0.000 0.000 0.334 92 R C 0.677 176.960 176.300 -0.028 0.000 1.106 92 R CA 0.383 56.475 56.100 -0.014 0.000 0.995 92 R CB -0.276 30.019 30.300 -0.009 0.000 0.989 92 R HN 0.587 nan 8.270 nan 0.000 0.455 93 K N 1.826 122.199 120.400 -0.046 0.000 2.438 93 K HA 0.196 4.516 4.320 -0.000 0.000 0.206 93 K C 1.120 177.658 176.600 -0.103 0.000 1.081 93 K CA 0.484 56.726 56.287 -0.075 0.000 1.053 93 K CB 0.711 33.155 32.500 -0.094 0.000 0.908 93 K HN 0.561 nan 8.250 nan 0.000 0.556 94 A N 2.014 124.787 122.820 -0.079 0.000 1.293 94 A HA -0.453 3.867 4.320 -0.000 0.000 0.306 94 A C 1.656 179.194 177.584 -0.077 0.000 3.208 94 A CA 2.760 54.762 52.037 -0.058 0.000 1.094 94 A CB -1.148 17.832 19.000 -0.033 0.000 1.469 94 A HN 0.381 nan 8.150 nan 0.000 0.722 95 K N -0.271 120.078 120.400 -0.084 0.000 2.365 95 K HA 0.345 4.665 4.320 -0.000 0.000 0.197 95 K C 1.249 177.754 176.600 -0.158 0.000 1.042 95 K CA 0.758 57.006 56.287 -0.066 0.000 0.987 95 K CB -0.241 32.240 32.500 -0.031 0.000 0.779 95 K HN 0.686 nan 8.250 nan 0.000 0.484 96 L N -1.467 119.566 121.223 -0.315 0.000 3.833 96 L HA -0.441 3.899 4.340 -0.000 0.000 0.053 96 L C 1.280 177.722 176.870 -0.714 0.000 4.081 96 L CA 2.212 56.622 54.840 -0.717 0.000 0.971 96 L CB -1.381 39.928 42.059 -1.250 0.000 3.354 96 L HN 0.236 nan 8.230 nan 0.000 0.800 97 Y N -2.985 117.257 120.300 -0.097 0.000 2.462 97 Y HA 0.176 4.726 4.550 -0.000 0.000 0.261 97 Y C 1.558 177.243 175.900 -0.358 0.000 1.146 97 Y CA 0.488 58.411 58.100 -0.295 0.000 1.283 97 Y CB 0.034 38.198 38.460 -0.493 0.000 1.090 97 Y HN 0.306 nan 8.280 nan 0.000 0.526 98 Y N -0.755 119.555 120.300 0.017 0.000 2.540 98 Y HA 0.216 4.766 4.550 -0.000 0.000 0.257 98 Y C 0.416 176.311 175.900 -0.008 0.000 1.090 98 Y CA -1.161 56.953 58.100 0.023 0.000 1.242 98 Y CB 0.686 39.172 38.460 0.043 0.000 1.325 98 Y HN -0.124 nan 8.280 nan 0.000 0.544 99 L N -0.627 120.654 121.223 0.095 0.000 2.456 99 L HA 0.266 4.606 4.340 -0.000 0.000 0.246 99 L C 0.858 177.750 176.870 0.037 0.000 1.238 99 L CA -0.348 54.517 54.840 0.042 0.000 0.826 99 L CB 0.165 42.221 42.059 -0.004 0.000 1.150 99 L HN 0.034 nan 8.230 nan 0.000 0.514 100 R N -1.071 119.442 120.500 0.022 0.000 2.393 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.244 100 R C -0.157 176.143 176.300 0.000 0.000 0.920 100 R CA 0.297 56.405 56.100 0.013 0.000 1.076 100 R CB -0.157 30.153 30.300 0.016 0.000 1.119 100 R HN 0.817 nan 8.270 nan 0.000 0.524 101 E N 0.154 120.348 120.200 -0.009 0.000 3.799 101 E HA -0.280 4.070 4.350 -0.000 0.000 0.320 101 E C 0.864 177.457 176.600 -0.010 0.000 0.760 101 E CA 1.194 57.584 56.400 -0.017 0.000 1.153 101 E CB -0.758 28.932 29.700 -0.018 0.000 1.589 101 E HN 0.538 nan 8.360 nan 0.000 0.448 102 R N 0.946 121.443 120.500 -0.005 0.000 2.357 102 R HA 0.009 4.348 4.340 -0.000 0.000 0.202 102 R C 0.148 176.445 176.300 -0.005 0.000 1.047 102 R CA 0.908 57.007 56.100 -0.003 0.000 1.034 102 R CB -0.352 29.948 30.300 0.001 0.000 0.875 102 R HN -0.129 nan 8.270 nan 0.000 0.473 103 T N 1.679 116.229 114.554 -0.008 0.000 2.734 103 T HA 0.048 4.398 4.350 -0.000 0.000 0.269 103 T C 1.056 175.751 174.700 -0.008 0.000 0.964 103 T CA 0.589 62.684 62.100 -0.008 0.000 1.226 103 T CB 1.056 69.916 68.868 -0.012 0.000 0.910 103 T HN 0.502 nan 8.240 nan 0.000 0.534 104 G N 3.650 112.447 108.800 -0.006 0.000 3.234 104 G HA2 0.067 4.026 3.960 -0.000 0.000 0.221 104 G HA3 0.067 4.026 3.960 -0.000 0.000 0.221 104 G C 0.501 175.398 174.900 -0.005 0.000 1.229 104 G CA -0.145 44.953 45.100 -0.004 0.000 0.909 104 G HN 0.493 nan 8.290 nan 0.000 0.510 105 K N -1.379 119.017 120.400 -0.006 0.000 2.267 105 K HA 0.727 5.047 4.320 -0.000 0.000 0.236 105 K C 0.478 177.074 176.600 -0.007 0.000 1.030 105 K CA -0.201 56.082 56.287 -0.006 0.000 0.930 105 K CB 1.823 34.318 32.500 -0.008 0.000 1.182 105 K HN -0.014 nan 8.250 nan 0.000 0.474 106 A N -0.476 122.340 122.820 -0.006 0.000 2.679 106 A HA 0.229 4.549 4.320 -0.000 0.000 0.168 106 A C 1.256 178.836 177.584 -0.006 0.000 1.561 106 A CA 0.489 52.522 52.037 -0.007 0.000 1.139 106 A CB -0.367 18.630 19.000 -0.005 0.000 1.395 106 A HN 0.586 nan 8.150 nan 0.000 0.483 107 A N 1.018 123.834 122.820 -0.006 0.000 1.873 107 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 107 A C 1.342 178.923 177.584 -0.006 0.000 1.186 107 A CA 1.591 53.625 52.037 -0.005 0.000 0.616 107 A CB -0.217 18.780 19.000 -0.004 0.000 0.823 107 A HN 0.829 nan 8.150 nan 0.000 0.442 108 R N -0.454 120.042 120.500 -0.006 0.000 2.539 108 R HA 0.561 4.901 4.340 -0.000 0.000 0.295 108 R C -1.384 174.911 176.300 -0.008 0.000 1.138 108 R CA -0.569 55.527 56.100 -0.007 0.000 0.936 108 R CB 0.340 30.636 30.300 -0.006 0.000 1.182 108 R HN 0.162 nan 8.270 nan 0.000 0.459 109 I N 2.888 123.453 120.570 -0.009 0.000 2.618 109 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 109 I C 0.485 176.596 176.117 -0.010 0.000 1.146 109 I CA -0.199 61.094 61.300 -0.011 0.000 1.425 109 I CB 0.590 38.583 38.000 -0.012 0.000 1.383 109 I HN 0.575 nan 8.210 nan 0.000 0.562 110 K N 7.073 127.466 120.400 -0.011 0.000 2.054 110 K HA 0.015 4.335 4.320 -0.000 0.000 0.242 110 K C 0.533 177.127 176.600 -0.009 0.000 1.157 110 K CA -0.098 56.183 56.287 -0.010 0.000 1.079 110 K CB -0.041 32.452 32.500 -0.011 0.000 1.331 110 K HN 0.615 nan 8.250 nan 0.000 0.317 111 E N 2.146 122.341 120.200 -0.008 0.000 4.126 111 E HA 0.132 4.482 4.350 -0.000 0.000 0.314 111 E C -0.527 176.070 176.600 -0.005 0.000 1.438 111 E CA -0.762 55.634 56.400 -0.007 0.000 1.682 111 E CB 0.181 29.877 29.700 -0.007 0.000 1.454 111 E HN 0.227 nan 8.360 nan 0.000 0.810 112 R N 0.019 120.516 120.500 -0.004 0.000 2.466 112 R HA -0.088 4.252 4.340 -0.000 0.000 0.280 112 R C -0.422 175.878 176.300 -0.001 0.000 0.926 112 R CA -0.133 55.965 56.100 -0.002 0.000 1.127 112 R CB -0.356 29.942 30.300 -0.003 0.000 0.871 112 R HN 0.262 nan 8.270 nan 0.000 0.421 113 L N 4.031 125.254 121.223 0.001 0.000 2.485 113 L HA -0.021 4.319 4.340 -0.000 0.000 0.275 113 L C 0.757 177.627 176.870 0.002 0.000 1.207 113 L CA 0.620 55.462 54.840 0.002 0.000 0.855 113 L CB 0.009 42.070 42.059 0.005 0.000 1.114 113 L HN 0.727 nan 8.230 nan 0.000 0.485 114 N N 0.000 118.701 118.700 0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.487 38.487 0.000 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667