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 1s6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFKNMIQ cTVPKXRSWW DFADYGcYcG RGGSGTPIDD LDRccQVHDN DATA SEQUENCE cYNSAREQGG cRPKQKTYSY EcKAGTLScS GSNNScAATV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.409 175.510 -0.169 0.000 1.280 1 N CA 0.000 52.904 53.050 -0.243 0.000 0.885 1 N CB 0.000 38.346 38.487 -0.236 0.000 1.341 2 T N -0.237 114.185 114.554 -0.219 0.000 2.803 2 T HA -0.121 4.230 4.350 0.001 0.000 0.269 2 T C 0.837 175.426 174.700 -0.185 0.000 1.052 2 T CA 1.785 63.789 62.100 -0.159 0.000 1.136 2 T CB -0.558 68.156 68.868 -0.256 0.000 0.864 2 T HN 0.473 nan 8.240 nan 0.000 0.467 3 Y N 1.755 121.984 120.300 -0.118 0.000 2.200 3 Y HA -0.061 4.490 4.550 0.000 0.000 0.290 3 Y C 2.651 178.463 175.900 -0.147 0.000 1.137 3 Y CA 0.341 58.336 58.100 -0.175 0.000 1.163 3 Y CB -0.889 37.489 38.460 -0.136 0.000 0.988 3 Y HN 0.327 nan 8.280 nan 0.000 0.518 4 Q N -1.313 118.484 119.800 -0.005 0.000 2.079 4 Q HA -0.185 4.155 4.340 0.001 0.000 0.200 4 Q C 2.098 178.059 176.000 -0.065 0.000 0.974 4 Q CA 1.569 57.306 55.803 -0.110 0.000 0.840 4 Q CB -0.498 27.949 28.738 -0.484 0.000 0.898 4 Q HN 0.441 nan 8.270 nan 0.000 0.430 5 F N 2.174 122.051 119.950 -0.122 0.000 2.171 5 F HA -0.161 4.366 4.527 0.000 0.000 0.300 5 F C 2.182 177.909 175.800 -0.122 0.000 1.090 5 F CA 1.436 59.383 58.000 -0.088 0.000 1.293 5 F CB -0.200 38.806 39.000 0.010 0.000 1.013 5 F HN -0.122 nan 8.300 nan 0.000 0.486 6 K N 0.320 120.557 120.400 -0.272 0.000 2.032 6 K HA -0.230 4.090 4.320 0.001 0.000 0.209 6 K C 1.982 178.443 176.600 -0.232 0.000 1.048 6 K CA 1.809 57.845 56.287 -0.419 0.000 0.927 6 K CB -0.460 31.657 32.500 -0.639 0.000 0.712 6 K HN 0.300 nan 8.250 nan 0.000 0.441 7 N N 0.450 119.087 118.700 -0.104 0.000 2.166 7 N HA -0.140 4.600 4.740 0.001 0.000 0.186 7 N C 1.912 177.449 175.510 0.046 0.000 1.019 7 N CA 1.529 54.592 53.050 0.022 0.000 0.856 7 N CB -0.094 38.490 38.487 0.163 0.000 0.993 7 N HN 0.346 nan 8.380 nan 0.000 0.426 8 M N 0.431 120.027 119.600 -0.006 0.000 2.117 8 M HA -0.110 4.370 4.480 0.001 0.000 0.262 8 M C 2.032 178.271 176.300 -0.101 0.000 1.065 8 M CA 1.299 56.596 55.300 -0.005 0.000 1.114 8 M CB -0.300 32.281 32.600 -0.032 0.000 1.361 8 M HN 0.068 nan 8.290 nan 0.000 0.408 9 I N -0.014 120.407 120.570 -0.247 0.000 2.315 9 I HA -0.290 3.881 4.170 0.001 0.000 0.248 9 I C 2.387 178.480 176.117 -0.040 0.000 1.117 9 I CA 1.313 62.475 61.300 -0.231 0.000 1.404 9 I CB -0.465 37.337 38.000 -0.330 0.000 1.071 9 I HN 0.353 nan 8.210 nan 0.000 0.419 10 Q N -0.417 119.382 119.800 -0.001 0.000 2.234 10 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 10 Q C 2.475 178.505 176.000 0.050 0.000 0.980 10 Q CA 1.723 57.562 55.803 0.059 0.000 0.869 10 Q CB -0.362 28.411 28.738 0.058 0.000 0.912 10 Q HN 0.672 nan 8.270 nan 0.000 0.436 11 c N 0.267 118.887 118.600 0.034 0.000 2.518 11 c HA -0.066 4.505 4.570 0.001 0.000 0.279 11 c C 2.895 177.001 174.090 0.027 0.000 1.279 11 c CA 1.483 57.835 56.329 0.038 0.000 1.703 11 c CB -0.842 41.703 42.510 0.059 0.000 2.072 11 c HN 0.684 nan 8.230 nan 0.000 0.487 12 T N -1.453 113.106 114.554 0.008 0.000 3.043 12 T HA 0.126 4.476 4.350 0.001 0.000 0.263 12 T C 0.557 175.279 174.700 0.036 0.000 1.094 12 T CA 0.888 62.993 62.100 0.008 0.000 1.127 12 T CB -0.206 68.645 68.868 -0.028 0.000 0.905 12 T HN 0.298 nan 8.240 nan 0.000 0.490 13 V N 3.275 123.223 119.914 0.056 0.000 2.361 13 V HA 0.300 4.420 4.120 0.001 0.000 0.252 13 V C -1.762 174.399 176.094 0.112 0.000 0.986 13 V CA -1.559 60.809 62.300 0.113 0.000 1.033 13 V CB 1.083 33.040 31.823 0.223 0.000 1.282 13 V HN 0.174 nan 8.190 nan 0.000 0.514 14 P HA -0.105 nan 4.420 nan 0.000 0.221 14 P C 0.827 178.160 177.300 0.056 0.000 1.150 14 P CA 0.804 63.943 63.100 0.064 0.000 0.800 14 P CB 0.493 32.220 31.700 0.045 0.000 0.787 18 S N 0.350 116.060 115.700 0.017 0.000 2.572 18 S HA 0.038 4.509 4.470 0.001 0.000 0.279 18 S C 0.978 175.700 174.600 0.204 0.000 1.341 18 S CA -0.050 58.231 58.200 0.135 0.000 1.043 18 S CB 0.366 63.621 63.200 0.091 0.000 0.887 18 S HN 0.638 nan 8.310 nan 0.000 0.516 19 W N 4.846 126.236 121.300 0.150 0.000 2.392 19 W HA 0.018 4.678 4.660 0.000 0.000 0.279 19 W C 0.937 177.542 176.519 0.143 0.000 1.225 19 W CA 0.576 58.009 57.345 0.148 0.000 1.233 19 W CB -0.693 28.742 29.460 -0.042 0.000 1.122 19 W HN 0.776 nan 8.180 nan 0.000 0.561 20 W N 1.413 122.351 121.300 -0.602 0.000 2.392 20 W HA -0.129 4.531 4.660 0.001 0.000 0.279 20 W C 1.883 178.351 176.519 -0.085 0.000 1.225 20 W CA 1.502 58.542 57.345 -0.508 0.000 1.233 20 W CB -0.653 28.497 29.460 -0.516 0.000 1.122 20 W HN -0.135 nan 8.180 nan 0.000 0.561 21 D N -0.716 119.678 120.400 -0.009 0.000 2.218 21 D HA -0.149 4.491 4.640 0.001 0.000 0.204 21 D C 1.620 177.906 176.300 -0.024 0.000 0.976 21 D CA 1.302 55.163 54.000 -0.231 0.000 0.853 21 D CB -0.528 39.845 40.800 -0.712 0.000 0.939 21 D HN 0.151 nan 8.370 nan 0.000 0.481 22 F N 0.245 120.332 119.950 0.229 0.000 2.530 22 F HA 0.286 4.813 4.527 0.001 0.000 0.292 22 F C 2.322 178.260 175.800 0.230 0.000 1.109 22 F CA 0.155 58.241 58.000 0.144 0.000 1.450 22 F CB -0.507 38.465 39.000 -0.047 0.000 1.114 22 F HN -0.137 nan 8.300 nan 0.000 0.560 23 A N -0.908 122.137 122.820 0.375 0.000 2.125 23 A HA -0.166 4.154 4.320 0.001 0.000 0.219 23 A C 0.884 178.616 177.584 0.247 0.000 1.156 23 A CA 2.004 54.216 52.037 0.292 0.000 0.671 23 A CB -0.511 18.562 19.000 0.121 0.000 0.794 23 A HN 0.284 nan 8.150 nan 0.000 0.459 24 D N -2.524 118.018 120.400 0.236 0.000 2.940 24 D HA 0.211 4.852 4.640 0.001 0.000 0.366 24 D C -1.107 175.151 176.300 -0.070 0.000 1.446 24 D CA -0.446 53.556 54.000 0.004 0.000 0.780 24 D CB -0.216 40.466 40.800 -0.197 0.000 1.206 24 D HN 0.282 nan 8.370 nan 0.000 0.454 25 Y N 0.584 120.903 120.300 0.032 0.000 2.330 25 Y HA 0.506 5.057 4.550 0.001 0.000 0.336 25 Y C 1.102 176.997 175.900 -0.008 0.000 1.036 25 Y CA 0.992 59.100 58.100 0.013 0.000 1.125 25 Y CB 1.064 39.545 38.460 0.034 0.000 1.194 25 Y HN 0.253 nan 8.280 nan 0.000 0.469 26 G N 2.729 111.271 108.800 -0.430 0.000 2.645 26 G HA2 -0.298 3.662 3.960 0.001 0.000 0.246 26 G HA3 -0.298 3.662 3.960 0.001 0.000 0.246 26 G C 0.582 175.436 174.900 -0.076 0.000 1.322 26 G CA -0.245 44.731 45.100 -0.206 0.000 0.898 26 G HN 0.871 nan 8.290 nan 0.000 0.573 27 c N -0.965 117.630 118.600 -0.008 0.000 2.594 27 c HA 0.364 4.935 4.570 0.001 0.000 0.265 27 c C 1.858 175.785 174.090 -0.272 0.000 1.351 27 c CA 1.412 57.651 56.329 -0.149 0.000 1.744 27 c CB -1.262 41.127 42.510 -0.201 0.000 1.890 27 c HN 0.494 nan 8.230 nan 0.000 0.551 28 Y N -2.694 117.645 120.300 0.065 0.000 2.425 28 Y HA 0.128 4.678 4.550 0.001 0.000 0.261 28 Y C 2.296 178.280 175.900 0.140 0.000 1.084 28 Y CA 0.006 58.162 58.100 0.093 0.000 1.248 28 Y CB -0.415 38.102 38.460 0.095 0.000 1.270 28 Y HN 0.195 nan 8.280 nan 0.000 0.524 29 c N -0.183 118.601 118.600 0.305 0.000 2.450 29 c HA 0.163 4.733 4.570 0.001 0.000 0.279 29 c C 2.233 176.492 174.090 0.282 0.000 1.335 29 c CA 1.437 57.957 56.329 0.318 0.000 1.749 29 c CB -1.083 41.620 42.510 0.322 0.000 1.963 29 c HN 0.721 nan 8.230 nan 0.000 0.501 30 G N -0.527 108.393 108.800 0.199 0.000 2.543 30 G HA2 0.317 4.277 3.960 0.001 0.000 0.202 30 G HA3 0.317 4.277 3.960 0.001 0.000 0.202 30 G C 0.054 175.017 174.900 0.105 0.000 1.897 30 G CA -0.399 44.803 45.100 0.168 0.000 0.726 30 G HN 0.264 nan 8.290 nan 0.000 0.804 31 R N -0.002 120.531 120.500 0.054 0.000 2.577 31 R HA 0.491 4.832 4.340 0.001 0.000 0.269 31 R C 1.028 177.304 176.300 -0.041 0.000 1.084 31 R CA 0.647 56.756 56.100 0.014 0.000 1.163 31 R CB 1.008 31.311 30.300 0.005 0.000 1.100 31 R HN 0.796 nan 8.270 nan 0.000 0.547 32 G N -0.133 108.631 108.800 -0.061 0.000 4.933 32 G HA2 -0.297 3.663 3.960 0.001 0.000 0.285 32 G HA3 -0.297 3.663 3.960 0.001 0.000 0.285 32 G C 0.706 175.508 174.900 -0.164 0.000 1.596 32 G CA 0.193 45.219 45.100 -0.124 0.000 1.081 32 G HN 1.320 nan 8.290 nan 0.000 0.710 33 G N -1.029 107.596 108.800 -0.292 0.000 2.143 33 G HA2 0.265 4.225 3.960 0.001 0.000 0.248 33 G HA3 0.265 4.225 3.960 0.001 0.000 0.248 33 G C 0.715 175.378 174.900 -0.396 0.000 0.991 33 G CA 1.760 46.694 45.100 -0.275 0.000 0.689 33 G HN 2.727 nan 8.290 nan 0.000 0.522 34 S N -1.884 113.440 115.700 -0.626 0.000 2.656 34 S HA 1.024 5.495 4.470 0.001 0.000 0.273 34 S C 0.436 174.842 174.600 -0.324 0.000 1.168 34 S CA 0.475 58.473 58.200 -0.337 0.000 0.817 34 S CB 2.006 65.148 63.200 -0.097 0.000 1.146 34 S HN 2.493 nan 8.310 nan 0.000 0.475 35 G N 0.136 108.925 108.800 -0.017 0.000 2.610 35 G HA2 0.106 4.067 3.960 0.001 0.000 0.304 35 G HA3 0.106 4.067 3.960 0.001 0.000 0.304 35 G C -0.524 174.492 174.900 0.194 0.000 1.309 35 G CA -0.418 44.703 45.100 0.035 0.000 0.906 35 G HN 1.324 nan 8.290 nan 0.000 0.521 36 T N 3.572 118.209 114.554 0.138 0.000 2.794 36 T HA 0.544 4.894 4.350 0.001 0.000 0.296 36 T C -2.067 172.759 174.700 0.209 0.000 0.949 36 T CA -0.263 61.929 62.100 0.155 0.000 1.101 36 T CB 1.254 70.169 68.868 0.078 0.000 0.905 36 T HN 0.520 nan 8.240 nan 0.000 0.516 37 P HA 0.063 nan 4.420 nan 0.000 0.262 37 P C 1.200 178.573 177.300 0.122 0.000 1.182 37 P CA -0.077 63.150 63.100 0.211 0.000 0.761 37 P CB 0.217 31.947 31.700 0.050 0.000 0.795 38 I N 0.011 120.645 120.570 0.107 0.000 2.761 38 I HA 0.010 4.181 4.170 0.001 0.000 0.261 38 I C 0.112 176.258 176.117 0.048 0.000 1.198 38 I CA 0.841 62.168 61.300 0.044 0.000 1.482 38 I CB -0.371 37.617 38.000 -0.021 0.000 1.100 38 I HN 0.246 nan 8.210 nan 0.000 0.445 39 D N -0.891 119.559 120.400 0.083 0.000 2.851 39 D HA 0.091 4.731 4.640 0.001 0.000 0.339 39 D C -0.065 176.288 176.300 0.089 0.000 1.347 39 D CA -0.480 53.570 54.000 0.083 0.000 0.888 39 D CB 0.277 41.134 40.800 0.094 0.000 1.431 39 D HN -0.214 nan 8.370 nan 0.000 0.509 40 D N -0.494 119.950 120.400 0.075 0.000 2.144 40 D HA -0.067 4.574 4.640 0.001 0.000 0.199 40 D C 1.877 178.223 176.300 0.076 0.000 0.984 40 D CA 0.797 54.836 54.000 0.064 0.000 0.834 40 D CB -0.067 40.766 40.800 0.055 0.000 0.955 40 D HN 0.254 nan 8.370 nan 0.000 0.465 41 L N 1.277 122.541 121.223 0.070 0.000 2.017 41 L HA -0.153 4.187 4.340 0.001 0.000 0.208 41 L C 1.645 178.560 176.870 0.075 0.000 1.073 41 L CA 1.853 56.694 54.840 0.002 0.000 0.745 41 L CB -0.700 41.217 42.059 -0.237 0.000 0.894 41 L HN -0.175 nan 8.230 nan 0.000 0.432 42 D N -0.678 119.845 120.400 0.204 0.000 2.178 42 D HA -0.233 4.408 4.640 0.001 0.000 0.201 42 D C 2.391 178.770 176.300 0.131 0.000 0.980 42 D CA 1.057 55.206 54.000 0.250 0.000 0.842 42 D CB -0.025 40.935 40.800 0.266 0.000 0.948 42 D HN 0.315 nan 8.370 nan 0.000 0.472 43 R N -0.540 120.001 120.500 0.067 0.000 2.096 43 R HA -0.097 4.243 4.340 0.001 0.000 0.235 43 R C 2.311 178.618 176.300 0.011 0.000 1.127 43 R CA 1.393 57.482 56.100 -0.019 0.000 0.968 43 R CB -0.454 29.843 30.300 -0.005 0.000 0.861 43 R HN 0.240 nan 8.270 nan 0.000 0.440 44 c N -0.262 118.397 118.600 0.097 0.000 2.398 44 c HA -0.206 4.364 4.570 0.001 0.000 0.276 44 c C 2.873 177.094 174.090 0.218 0.000 1.222 44 c CA 0.703 57.137 56.329 0.175 0.000 1.746 44 c CB -1.089 41.639 42.510 0.363 0.000 2.039 44 c HN 0.681 nan 8.230 nan 0.000 0.470 45 c N -0.318 118.441 118.600 0.265 0.000 2.440 45 c HA -0.129 4.441 4.570 0.001 0.000 0.278 45 c C 2.772 176.945 174.090 0.138 0.000 1.295 45 c CA 1.147 57.651 56.329 0.293 0.000 1.738 45 c CB -1.570 41.145 42.510 0.342 0.000 1.987 45 c HN 0.708 nan 8.230 nan 0.000 0.492 46 Q N 0.815 120.556 119.800 -0.099 0.000 2.050 46 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 46 Q C 2.149 178.046 176.000 -0.171 0.000 0.980 46 Q CA 1.936 57.489 55.803 -0.418 0.000 0.840 46 Q CB -0.057 28.132 28.738 -0.916 0.000 0.898 46 Q HN 0.509 nan 8.270 nan 0.000 0.424 47 V N 0.675 120.530 119.914 -0.099 0.000 2.407 47 V HA -0.275 3.845 4.120 0.001 0.000 0.248 47 V C 2.374 178.445 176.094 -0.039 0.000 1.055 47 V CA 2.172 64.438 62.300 -0.057 0.000 1.049 47 V CB -0.878 30.925 31.823 -0.034 0.000 0.662 47 V HN 0.561 nan 8.190 nan 0.000 0.455 48 H N -0.202 118.776 119.070 -0.153 0.000 2.357 48 H HA -0.169 4.387 4.556 0.000 0.000 0.301 48 H C 2.115 177.232 175.328 -0.351 0.000 1.082 48 H CA 1.752 57.619 56.048 -0.301 0.000 1.342 48 H CB 0.222 29.783 29.762 -0.336 0.000 1.389 48 H HN 0.403 nan 8.280 nan 0.000 0.511 49 D N 0.221 120.498 120.400 -0.205 0.000 2.117 49 D HA -0.131 4.510 4.640 0.001 0.000 0.197 49 D C 1.940 178.186 176.300 -0.089 0.000 0.987 49 D CA 0.685 54.591 54.000 -0.158 0.000 0.829 49 D CB -0.328 40.499 40.800 0.044 0.000 0.961 49 D HN 0.380 nan 8.370 nan 0.000 0.460 50 N N 0.062 118.721 118.700 -0.068 0.000 2.166 50 N HA -0.128 4.613 4.740 0.001 0.000 0.186 50 N C 1.943 177.429 175.510 -0.041 0.000 1.019 50 N CA 0.468 53.495 53.050 -0.039 0.000 0.856 50 N CB -0.800 37.663 38.487 -0.041 0.000 0.993 50 N HN 0.235 nan 8.380 nan 0.000 0.426 51 c N 0.507 119.061 118.600 -0.077 0.000 2.429 51 c HA -0.113 4.458 4.570 0.001 0.000 0.277 51 c C 2.448 176.556 174.090 0.030 0.000 1.262 51 c CA 0.392 56.692 56.329 -0.048 0.000 1.733 51 c CB -1.381 41.084 42.510 -0.075 0.000 2.010 51 c HN 0.353 nan 8.230 nan 0.000 0.483 52 Y N 1.928 122.084 120.300 -0.240 0.000 2.224 52 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 52 Y C 2.472 178.293 175.900 -0.132 0.000 1.146 52 Y CA 1.630 59.595 58.100 -0.225 0.000 1.182 52 Y CB -1.030 37.254 38.460 -0.294 0.000 0.983 52 Y HN 0.451 nan 8.280 nan 0.000 0.524 53 N N -0.515 118.225 118.700 0.067 0.000 2.166 53 N HA -0.138 4.603 4.740 0.001 0.000 0.186 53 N C 1.992 177.503 175.510 0.002 0.000 1.019 53 N CA 1.484 54.549 53.050 0.025 0.000 0.856 53 N CB -0.498 38.002 38.487 0.022 0.000 0.993 53 N HN 0.181 nan 8.380 nan 0.000 0.426 54 S N 0.926 116.625 115.700 -0.001 0.000 2.356 54 S HA -0.050 4.420 4.470 0.001 0.000 0.223 54 S C 2.128 176.715 174.600 -0.022 0.000 1.032 54 S CA 1.075 59.269 58.200 -0.012 0.000 1.005 54 S CB -0.386 62.806 63.200 -0.013 0.000 0.867 54 S HN 0.499 nan 8.310 nan 0.000 0.449 55 A N 1.907 124.711 122.820 -0.027 0.000 1.940 55 A HA -0.134 4.186 4.320 0.001 0.000 0.219 55 A C 2.105 179.648 177.584 -0.068 0.000 1.176 55 A CA 1.446 53.449 52.037 -0.056 0.000 0.631 55 A CB -0.486 18.459 19.000 -0.092 0.000 0.814 55 A HN 0.429 nan 8.150 nan 0.000 0.446 56 R N -0.351 120.109 120.500 -0.067 0.000 2.237 56 R HA -0.056 4.284 4.340 0.001 0.000 0.219 56 R C 1.834 178.109 176.300 -0.043 0.000 1.080 56 R CA 1.079 57.140 56.100 -0.065 0.000 0.995 56 R CB -0.190 30.076 30.300 -0.056 0.000 0.875 56 R HN 0.693 nan 8.270 nan 0.000 0.462 57 E N 0.924 121.105 120.200 -0.033 0.000 2.110 57 E HA -0.167 4.183 4.350 0.001 0.000 0.193 57 E C 0.048 176.632 176.600 -0.026 0.000 0.988 57 E CA 0.785 57.170 56.400 -0.025 0.000 0.804 57 E CB 0.071 29.759 29.700 -0.020 0.000 0.745 57 E HN 0.400 nan 8.360 nan 0.000 0.458 58 Q N 0.817 120.598 119.800 -0.032 0.000 2.244 58 Q HA 0.147 4.487 4.340 0.001 0.000 0.276 58 Q C 0.132 176.113 176.000 -0.032 0.000 1.122 58 Q CA -0.285 55.500 55.803 -0.030 0.000 0.920 58 Q CB 0.826 29.544 28.738 -0.033 0.000 1.186 58 Q HN 0.101 nan 8.270 nan 0.000 0.393 59 G N 1.195 109.980 108.800 -0.025 0.000 2.441 59 G HA2 0.353 4.314 3.960 0.001 0.000 0.243 59 G HA3 0.353 4.314 3.960 0.001 0.000 0.243 59 G C 0.975 175.859 174.900 -0.027 0.000 1.281 59 G CA 0.059 45.144 45.100 -0.025 0.000 0.854 59 G HN 0.872 nan 8.290 nan 0.000 0.560 60 G N -0.005 108.777 108.800 -0.030 0.000 2.225 60 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 60 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 60 G C 0.886 175.760 174.900 -0.043 0.000 0.988 60 G CA 0.580 45.661 45.100 -0.031 0.000 0.625 60 G HN 1.384 nan 8.290 nan 0.000 0.527 61 c N 3.105 121.675 118.600 -0.051 0.000 2.416 61 c HA 0.672 5.243 4.570 0.001 0.000 0.355 61 c C 1.024 175.054 174.090 -0.100 0.000 1.211 61 c CA -0.600 55.686 56.329 -0.071 0.000 1.699 61 c CB -1.204 41.264 42.510 -0.070 0.000 2.310 61 c HN 0.364 nan 8.230 nan 0.000 0.539 62 R N 6.337 126.768 120.500 -0.114 0.000 2.287 62 R HA 0.234 4.574 4.340 0.001 0.000 0.316 62 R C -1.929 174.239 176.300 -0.219 0.000 1.050 62 R CA -1.357 54.657 56.100 -0.143 0.000 0.983 62 R CB 1.076 31.315 30.300 -0.102 0.000 1.140 62 R HN 0.493 nan 8.270 nan 0.000 0.528 63 P HA -0.242 nan 4.420 nan 0.000 0.217 63 P C 0.638 177.650 177.300 -0.481 0.000 1.151 63 P CA 1.289 64.020 63.100 -0.615 0.000 0.849 63 P CB 0.326 31.181 31.700 -1.408 0.000 0.787 64 K N -0.799 119.396 120.400 -0.342 0.000 2.288 64 K HA -0.036 4.285 4.320 0.001 0.000 0.201 64 K C 1.673 178.167 176.600 -0.176 0.000 1.048 64 K CA 1.038 57.216 56.287 -0.181 0.000 0.956 64 K CB -0.258 32.187 32.500 -0.092 0.000 0.746 64 K HN 0.335 nan 8.250 nan 0.000 0.461 65 Q N 0.451 120.152 119.800 -0.164 0.000 2.280 65 Q HA 0.064 4.404 4.340 0.001 0.000 0.228 65 Q C 0.211 176.139 176.000 -0.120 0.000 0.857 65 Q CA 0.048 55.769 55.803 -0.137 0.000 0.939 65 Q CB 0.372 29.051 28.738 -0.098 0.000 1.114 65 Q HN -0.003 nan 8.270 nan 0.000 0.514 66 K N 2.192 122.520 120.400 -0.120 0.000 2.383 66 K HA 0.112 4.432 4.320 0.001 0.000 0.286 66 K C -0.699 175.834 176.600 -0.112 0.000 1.051 66 K CA 0.343 56.581 56.287 -0.081 0.000 0.974 66 K CB 0.612 33.081 32.500 -0.052 0.000 0.968 66 K HN -0.220 nan 8.250 nan 0.000 0.475 67 T N 5.713 120.203 114.554 -0.107 0.000 2.780 67 T HA 0.305 4.656 4.350 0.001 0.000 0.294 67 T C -0.672 173.976 174.700 -0.086 0.000 0.949 67 T CA -0.167 61.825 62.100 -0.181 0.000 1.074 67 T CB -0.037 68.777 68.868 -0.091 0.000 0.910 67 T HN 0.505 nan 8.240 nan 0.000 0.501 68 Y N -0.144 120.180 120.300 0.041 0.000 2.753 68 Y HA 0.820 5.371 4.550 0.001 0.000 0.324 68 Y C -0.131 175.854 175.900 0.141 0.000 1.147 68 Y CA -1.865 56.270 58.100 0.058 0.000 1.173 68 Y CB 0.666 39.142 38.460 0.026 0.000 1.361 68 Y HN 0.369 nan 8.280 nan 0.000 0.545 69 S N 1.146 117.112 115.700 0.443 0.000 2.456 69 S HA 0.608 5.078 4.470 0.001 0.000 0.316 69 S C -1.585 173.274 174.600 0.432 0.000 1.089 69 S CA -0.662 57.740 58.200 0.337 0.000 1.101 69 S CB 0.127 63.423 63.200 0.159 0.000 0.995 69 S HN 0.694 nan 8.310 nan 0.000 0.468 70 Y N 0.160 120.574 120.300 0.190 0.000 2.670 70 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 70 Y C -1.052 174.900 175.900 0.088 0.000 1.185 70 Y CA -1.342 56.841 58.100 0.138 0.000 1.053 70 Y CB 0.988 39.575 38.460 0.211 0.000 1.298 70 Y HN 0.557 nan 8.280 nan 0.000 0.459 71 E N 0.680 120.837 120.200 -0.072 0.000 2.314 71 E HA 0.544 4.894 4.350 0.001 0.000 0.272 71 E C -1.958 174.629 176.600 -0.020 0.000 0.884 71 E CA -0.989 55.308 56.400 -0.172 0.000 0.753 71 E CB 2.321 31.973 29.700 -0.079 0.000 1.213 71 E HN 0.978 nan 8.360 nan 0.000 0.432 72 c N 4.937 123.509 118.600 -0.047 0.000 2.291 72 c HA 0.645 5.215 4.570 0.001 0.000 0.322 72 c C -1.001 173.091 174.090 0.002 0.000 1.205 72 c CA -0.484 55.864 56.329 0.033 0.000 1.495 72 c CB -0.813 41.737 42.510 0.067 0.000 2.127 72 c HN 0.626 nan 8.230 nan 0.000 0.452 73 K N 4.102 124.507 120.400 0.008 0.000 2.463 73 K HA 0.675 4.996 4.320 0.001 0.000 0.255 73 K C 0.523 177.128 176.600 0.007 0.000 0.942 73 K CA 0.595 56.883 56.287 0.001 0.000 0.814 73 K CB 1.307 33.804 32.500 -0.006 0.000 1.122 73 K HN 1.303 nan 8.250 nan 0.000 0.425 74 A N 3.078 125.902 122.820 0.007 0.000 4.414 74 A HA -0.199 4.121 4.320 0.001 0.000 0.259 74 A C 1.229 178.821 177.584 0.013 0.000 0.774 74 A CA 2.067 54.109 52.037 0.009 0.000 1.184 74 A CB -2.054 16.950 19.000 0.007 0.000 1.070 74 A HN 1.614 nan 8.150 nan 0.000 0.747 75 G N -3.188 105.622 108.800 0.016 0.000 2.559 75 G HA2 0.371 4.331 3.960 0.001 0.000 0.202 75 G HA3 0.371 4.331 3.960 0.001 0.000 0.202 75 G C 0.389 175.300 174.900 0.018 0.000 0.992 75 G CA 0.821 45.932 45.100 0.019 0.000 0.764 75 G HN 2.250 nan 8.290 nan 0.000 0.525 76 T N 0.685 115.250 114.554 0.018 0.000 2.801 76 T HA 0.717 5.067 4.350 0.001 0.000 0.306 76 T C 0.274 174.992 174.700 0.029 0.000 1.020 76 T CA -0.636 61.474 62.100 0.017 0.000 0.948 76 T CB 1.782 70.656 68.868 0.010 0.000 0.962 76 T HN 0.302 nan 8.240 nan 0.000 0.465 77 L N 2.969 124.215 121.223 0.037 0.000 2.416 77 L HA 0.450 4.791 4.340 0.001 0.000 0.272 77 L C 0.449 177.350 176.870 0.050 0.000 1.161 77 L CA -0.192 54.689 54.840 0.069 0.000 0.845 77 L CB 0.889 42.986 42.059 0.064 0.000 1.119 77 L HN 0.702 nan 8.230 nan 0.000 0.464 78 S N 1.330 117.074 115.700 0.074 0.000 2.557 78 S HA 0.367 4.837 4.470 0.001 0.000 0.291 78 S C -0.791 173.857 174.600 0.078 0.000 1.116 78 S CA -0.636 57.593 58.200 0.048 0.000 0.992 78 S CB 1.559 64.778 63.200 0.030 0.000 1.028 78 S HN 0.545 nan 8.310 nan 0.000 0.484 79 c N 3.076 121.697 118.600 0.034 0.000 2.415 79 c HA 0.552 5.122 4.570 0.001 0.000 0.369 79 c C 1.261 175.373 174.090 0.037 0.000 1.279 79 c CA -0.558 55.789 56.329 0.031 0.000 1.886 79 c CB -0.082 42.391 42.510 -0.062 0.000 2.468 79 c HN 0.898 nan 8.230 nan 0.000 0.553 80 S N 1.934 117.673 115.700 0.066 0.000 2.600 80 S HA 0.300 4.770 4.470 0.001 0.000 0.265 80 S C 1.380 175.999 174.600 0.031 0.000 1.325 80 S CA 0.028 58.255 58.200 0.045 0.000 1.002 80 S CB 0.845 64.078 63.200 0.055 0.000 0.921 80 S HN 1.008 nan 8.310 nan 0.000 0.554 81 G N 0.449 109.262 108.800 0.021 0.000 2.920 81 G HA2 -0.044 3.916 3.960 0.001 0.000 0.208 81 G HA3 -0.044 3.916 3.960 0.001 0.000 0.208 81 G C 1.298 176.209 174.900 0.018 0.000 1.159 81 G CA 0.409 45.518 45.100 0.014 0.000 0.784 81 G HN 0.699 nan 8.290 nan 0.000 0.535 82 S N 0.797 116.514 115.700 0.028 0.000 2.406 82 S HA -0.034 4.436 4.470 0.001 0.000 0.228 82 S C 1.018 175.638 174.600 0.034 0.000 1.020 82 S CA -0.234 57.983 58.200 0.029 0.000 0.965 82 S CB -0.206 63.013 63.200 0.032 0.000 0.798 82 S HN 0.219 nan 8.310 nan 0.000 0.488 83 N N 4.528 123.256 118.700 0.045 0.000 2.294 83 N HA 0.016 4.756 4.740 0.001 0.000 0.263 83 N C 0.248 175.775 175.510 0.028 0.000 1.281 83 N CA 0.379 53.460 53.050 0.050 0.000 0.846 83 N CB -0.016 38.502 38.487 0.051 0.000 1.061 83 N HN 0.713 nan 8.380 nan 0.000 0.478 84 N N 0.037 118.753 118.700 0.027 0.000 2.290 84 N HA -0.028 4.712 4.740 0.001 0.000 0.269 84 N C 1.082 176.596 175.510 0.005 0.000 1.295 84 N CA -0.220 52.837 53.050 0.013 0.000 0.932 84 N CB -0.177 38.316 38.487 0.010 0.000 1.128 84 N HN 0.336 nan 8.380 nan 0.000 0.532 85 S N -1.244 114.454 115.700 -0.003 0.000 2.348 85 S HA -0.193 4.277 4.470 0.001 0.000 0.221 85 S C 2.137 176.727 174.600 -0.017 0.000 1.033 85 S CA 1.215 59.408 58.200 -0.011 0.000 1.010 85 S CB -0.965 62.227 63.200 -0.014 0.000 0.891 85 S HN 0.662 nan 8.310 nan 0.000 0.442 86 c N 1.609 120.199 118.600 -0.016 0.000 2.436 86 c HA 0.112 4.682 4.570 0.001 0.000 0.277 86 c C 3.009 177.093 174.090 -0.010 0.000 1.241 86 c CA 1.245 57.559 56.329 -0.025 0.000 1.721 86 c CB -1.830 40.663 42.510 -0.029 0.000 2.043 86 c HN 0.684 nan 8.230 nan 0.000 0.472 87 A N 0.727 123.561 122.820 0.023 0.000 1.892 87 A HA 0.011 4.331 4.320 0.001 0.000 0.218 87 A C 2.545 180.137 177.584 0.014 0.000 1.188 87 A CA 2.761 54.847 52.037 0.080 0.000 0.631 87 A CB -1.394 17.671 19.000 0.109 0.000 0.822 87 A HN 0.991 nan 8.150 nan 0.000 0.447 88 A N -1.447 121.366 122.820 -0.012 0.000 1.908 88 A HA -0.116 4.204 4.320 0.001 0.000 0.218 88 A C 2.338 179.870 177.584 -0.087 0.000 1.181 88 A CA 2.427 54.434 52.037 -0.050 0.000 0.627 88 A CB -1.315 17.667 19.000 -0.029 0.000 0.818 88 A HN 0.441 nan 8.150 nan 0.000 0.445 89 T N -0.577 113.938 114.554 -0.065 0.000 2.737 89 T HA -0.091 4.259 4.350 0.001 0.000 0.265 89 T C 1.872 176.519 174.700 -0.089 0.000 1.038 89 T CA 1.627 63.686 62.100 -0.068 0.000 1.144 89 T CB -0.307 68.531 68.868 -0.051 0.000 0.866 89 T HN 0.155 nan 8.240 nan 0.000 0.434 90 V N 0.529 120.385 119.914 -0.097 0.000 2.453 90 V HA -0.137 3.983 4.120 0.001 0.000 0.247 90 V C 2.740 178.694 176.094 -0.234 0.000 1.048 90 V CA 1.201 63.443 62.300 -0.096 0.000 1.049 90 V CB -0.661 31.119 31.823 -0.072 0.000 0.672 90 V HN 0.664 nan 8.190 nan 0.000 0.457 91 c N 0.493 118.777 118.600 -0.527 0.000 2.429 91 c HA -0.188 4.382 4.570 0.001 0.000 0.277 91 c C 2.607 176.416 174.090 -0.467 0.000 1.262 91 c CA 1.716 57.417 56.329 -1.047 0.000 1.733 91 c CB -0.910 41.003 42.510 -0.996 0.000 2.010 91 c HN 0.694 nan 8.230 nan 0.000 0.483 92 D N -0.468 119.776 120.400 -0.260 0.000 2.117 92 D HA -0.123 4.517 4.640 0.001 0.000 0.197 92 D C 2.218 178.446 176.300 -0.120 0.000 0.987 92 D CA 1.702 55.609 54.000 -0.155 0.000 0.829 92 D CB -0.346 40.393 40.800 -0.102 0.000 0.961 92 D HN 0.592 nan 8.370 nan 0.000 0.460 93 c N 0.513 119.065 118.600 -0.081 0.000 2.398 93 c HA -0.140 4.430 4.570 0.001 0.000 0.276 93 c C 2.253 176.321 174.090 -0.036 0.000 1.222 93 c CA 0.852 57.173 56.329 -0.013 0.000 1.746 93 c CB -0.900 41.658 42.510 0.081 0.000 2.039 93 c HN 0.428 nan 8.230 nan 0.000 0.470 94 D N -0.063 120.280 120.400 -0.094 0.000 2.097 94 D HA -0.119 4.521 4.640 0.001 0.000 0.195 94 D C 2.278 178.502 176.300 -0.126 0.000 0.989 94 D CA 0.997 54.878 54.000 -0.197 0.000 0.827 94 D CB -0.555 40.221 40.800 -0.040 0.000 0.966 94 D HN 0.498 nan 8.370 nan 0.000 0.456 95 R N 0.547 120.961 120.500 -0.144 0.000 2.080 95 R HA -0.120 4.220 4.340 0.001 0.000 0.236 95 R C 2.431 178.654 176.300 -0.128 0.000 1.137 95 R CA 1.087 57.118 56.100 -0.114 0.000 0.943 95 R CB -0.472 29.764 30.300 -0.107 0.000 0.846 95 R HN 0.168 nan 8.270 nan 0.000 0.431 96 L N 0.307 121.453 121.223 -0.129 0.000 2.042 96 L HA -0.157 4.183 4.340 0.001 0.000 0.210 96 L C 2.784 179.539 176.870 -0.191 0.000 1.076 96 L CA 1.396 56.162 54.840 -0.123 0.000 0.749 96 L CB -0.560 41.446 42.059 -0.088 0.000 0.893 96 L HN 0.388 nan 8.230 nan 0.000 0.432 97 A N -0.094 122.544 122.820 -0.302 0.000 1.898 97 A HA -0.130 4.190 4.320 0.001 0.000 0.216 97 A C 2.541 179.629 177.584 -0.827 0.000 1.181 97 A CA 1.594 53.290 52.037 -0.569 0.000 0.620 97 A CB -0.699 17.740 19.000 -0.934 0.000 0.819 97 A HN 0.390 nan 8.150 nan 0.000 0.442 98 A N -0.000 122.491 122.820 -0.547 0.000 1.902 98 A HA -0.107 4.213 4.320 0.001 0.000 0.217 98 A C 2.106 179.524 177.584 -0.277 0.000 1.181 98 A CA 1.594 53.335 52.037 -0.493 0.000 0.623 98 A CB -0.635 18.207 19.000 -0.262 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 I N -1.065 119.397 120.570 -0.179 0.000 2.179 99 I HA -0.298 3.872 4.170 0.001 0.000 0.242 99 I C 2.671 178.757 176.117 -0.051 0.000 1.088 99 I CA 1.265 62.514 61.300 -0.086 0.000 1.357 99 I CB -0.456 37.507 38.000 -0.062 0.000 1.051 99 I HN 0.533 nan 8.210 nan 0.000 0.409 100 c N 0.772 119.327 118.600 -0.075 0.000 2.429 100 c HA -0.203 4.368 4.570 0.001 0.000 0.277 100 c C 2.845 177.033 174.090 0.163 0.000 1.262 100 c CA 0.607 56.953 56.329 0.028 0.000 1.733 100 c CB -1.080 41.446 42.510 0.026 0.000 2.010 100 c HN 0.425 nan 8.230 nan 0.000 0.483 101 F N 1.840 121.713 119.950 -0.129 0.000 2.126 101 F HA -0.036 4.492 4.527 0.000 0.000 0.299 101 F C 2.658 178.425 175.800 -0.056 0.000 1.096 101 F CA 1.228 59.120 58.000 -0.181 0.000 1.255 101 F CB -1.719 36.942 39.000 -0.565 0.000 0.997 101 F HN 0.308 nan 8.300 nan 0.000 0.479 102 A N 0.029 122.932 122.820 0.137 0.000 1.978 102 A HA -0.062 4.258 4.320 0.001 0.000 0.220 102 A C 2.531 180.174 177.584 0.098 0.000 1.170 102 A CA 1.809 53.910 52.037 0.107 0.000 0.636 102 A CB -1.410 17.622 19.000 0.053 0.000 0.810 102 A HN 0.396 nan 8.150 nan 0.000 0.448 103 G N -1.403 107.448 108.800 0.085 0.000 2.777 103 G HA2 0.406 4.367 3.960 0.001 0.000 0.211 103 G HA3 0.406 4.367 3.960 0.001 0.000 0.211 103 G C 0.548 175.494 174.900 0.077 0.000 1.149 103 G CA 0.682 45.824 45.100 0.069 0.000 0.785 103 G HN 0.799 nan 8.290 nan 0.000 0.536 104 A N 0.956 123.835 122.820 0.099 0.000 2.301 104 A HA 0.712 5.032 4.320 0.001 0.000 0.312 104 A C -2.372 175.269 177.584 0.095 0.000 1.182 104 A CA -1.381 50.709 52.037 0.087 0.000 0.826 104 A CB 0.855 19.904 19.000 0.082 0.000 1.134 104 A HN 0.090 nan 8.150 nan 0.000 0.501 105 P HA 0.105 nan 4.420 nan 0.000 0.268 105 P C -1.183 176.181 177.300 0.108 0.000 1.204 105 P CA 0.354 63.513 63.100 0.098 0.000 0.768 105 P CB 0.130 31.878 31.700 0.080 0.000 0.842 106 Y N 3.030 123.336 120.300 0.009 0.000 2.341 106 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 106 Y C 0.040 175.990 175.900 0.082 0.000 0.997 106 Y CA -0.644 57.442 58.100 -0.024 0.000 1.149 106 Y CB 0.672 39.060 38.460 -0.118 0.000 1.171 106 Y HN 0.259 nan 8.280 nan 0.000 0.494 107 N N 4.818 123.562 118.700 0.072 0.000 2.444 107 N HA 0.117 4.857 4.740 0.001 0.000 0.262 107 N C 0.153 175.743 175.510 0.134 0.000 0.974 107 N CA -0.264 52.865 53.050 0.131 0.000 0.933 107 N CB 1.032 39.563 38.487 0.074 0.000 1.137 107 N HN 0.746 nan 8.380 nan 0.000 0.498 108 D N 2.038 122.579 120.400 0.236 0.000 2.228 108 D HA -0.144 4.497 4.640 0.001 0.000 0.203 108 D C 0.834 177.202 176.300 0.114 0.000 0.988 108 D CA 1.059 55.198 54.000 0.231 0.000 0.864 108 D CB 0.215 41.105 40.800 0.150 0.000 0.928 108 D HN 0.535 nan 8.370 nan 0.000 0.469 109 N N 0.656 119.382 118.700 0.043 0.000 2.453 109 N HA -0.077 4.664 4.740 0.001 0.000 0.183 109 N C 0.743 176.198 175.510 -0.090 0.000 1.041 109 N CA 0.449 53.494 53.050 -0.009 0.000 0.900 109 N CB -0.092 38.387 38.487 -0.014 0.000 0.961 109 N HN 0.172 nan 8.380 nan 0.000 0.443 110 N N -0.489 118.094 118.700 -0.196 0.000 2.230 110 N HA -0.032 4.708 4.740 0.001 0.000 0.202 110 N C -0.601 174.504 175.510 -0.674 0.000 1.119 110 N CA -0.119 52.637 53.050 -0.490 0.000 0.851 110 N CB 0.094 38.169 38.487 -0.686 0.000 0.990 110 N HN 0.257 nan 8.380 nan 0.000 0.497 111 Y N 1.814 121.884 120.300 -0.385 0.000 2.308 111 Y HA 0.237 4.787 4.550 0.000 0.000 0.329 111 Y C 0.683 176.517 175.900 -0.110 0.000 1.111 111 Y CA -0.766 57.230 58.100 -0.173 0.000 1.179 111 Y CB 0.495 38.998 38.460 0.072 0.000 1.201 111 Y HN 0.059 nan 8.280 nan 0.000 0.483 112 N N 3.885 122.157 118.700 -0.713 0.000 2.714 112 N HA -0.243 4.498 4.740 0.001 0.000 0.253 112 N C -0.759 174.605 175.510 -0.243 0.000 1.024 112 N CA 1.124 53.886 53.050 -0.479 0.000 0.726 112 N CB -1.228 36.997 38.487 -0.437 0.000 0.908 112 N HN 0.751 nan 8.380 nan 0.000 0.542 113 I N -3.274 117.160 120.570 -0.225 0.000 2.945 113 I HA 0.296 4.466 4.170 0.001 0.000 0.292 113 I C 0.673 176.715 176.117 -0.124 0.000 1.093 113 I CA -0.564 60.640 61.300 -0.159 0.000 1.336 113 I CB 0.590 38.489 38.000 -0.168 0.000 1.435 113 I HN 0.015 nan 8.210 nan 0.000 0.593 114 D N 4.135 124.478 120.400 -0.094 0.000 2.383 114 D HA 0.151 4.791 4.640 0.001 0.000 0.245 114 D C 1.011 177.265 176.300 -0.076 0.000 1.263 114 D CA 0.066 54.021 54.000 -0.075 0.000 0.936 114 D CB 0.566 41.332 40.800 -0.057 0.000 1.053 114 D HN 0.628 nan 8.370 nan 0.000 0.507 115 L N 3.540 124.714 121.223 -0.081 0.000 2.079 115 L HA -0.177 4.163 4.340 0.001 0.000 0.210 115 L C 2.509 179.338 176.870 -0.068 0.000 1.081 115 L CA 1.055 55.845 54.840 -0.084 0.000 0.752 115 L CB -0.366 41.641 42.059 -0.087 0.000 0.896 115 L HN 0.379 nan 8.230 nan 0.000 0.433 116 K N 0.613 120.979 120.400 -0.055 0.000 2.063 116 K HA -0.197 4.124 4.320 0.001 0.000 0.208 116 K C 2.076 178.652 176.600 -0.040 0.000 1.048 116 K CA 1.507 57.768 56.287 -0.044 0.000 0.928 116 K CB -0.066 32.412 32.500 -0.036 0.000 0.713 116 K HN 0.287 nan 8.250 nan 0.000 0.442 117 A N 0.766 123.561 122.820 -0.042 0.000 1.975 117 A HA 0.018 4.339 4.320 0.001 0.000 0.215 117 A C 1.839 179.400 177.584 -0.037 0.000 1.170 117 A CA 0.730 52.745 52.037 -0.036 0.000 0.656 117 A CB -0.044 18.934 19.000 -0.035 0.000 0.821 117 A HN 0.242 nan 8.150 nan 0.000 0.449 118 R N -1.851 118.620 120.500 -0.048 0.000 2.365 118 R HA 0.143 4.483 4.340 0.001 0.000 0.223 118 R C 0.054 176.327 176.300 -0.046 0.000 0.899 118 R CA 0.404 56.475 56.100 -0.047 0.000 1.059 118 R CB 0.273 30.536 30.300 -0.061 0.000 1.086 118 R HN 0.494 nan 8.270 nan 0.000 0.522 119 c N 0.920 119.486 118.600 -0.056 0.000 2.863 119 c HA 0.332 4.902 4.570 0.001 0.000 0.284 119 c C 0.698 174.757 174.090 -0.052 0.000 1.426 119 c CA -0.537 55.751 56.329 -0.068 0.000 1.782 119 c CB -0.534 41.905 42.510 -0.119 0.000 2.554 119 c HN 0.335 nan 8.230 nan 0.000 0.566 120 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 120 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 120 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481