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_B DATA FIRST_RESID 1 DATA SEQUENCE NRWQFKNMIS cTVPSXRSWW DFADYGcYcG RGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAEKISG cNPRFRTYSY EcTAGTLTcT GRNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLQARcN 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 0.000 175.471 175.510 -0.064 0.000 1.280 1 N CA 0.000 52.949 53.050 -0.169 0.000 0.885 1 N CB 0.000 38.402 38.487 -0.141 0.000 1.341 2 R N 0.284 120.740 120.500 -0.072 0.000 2.119 2 R HA -0.060 4.280 4.340 0.001 0.000 0.246 2 R C 1.088 177.335 176.300 -0.089 0.000 1.146 2 R CA 2.239 58.319 56.100 -0.033 0.000 0.962 2 R CB -0.630 29.586 30.300 -0.140 0.000 0.863 2 R HN 0.712 nan 8.270 nan 0.000 0.442 3 W N 1.019 122.181 121.300 -0.230 0.000 2.358 3 W HA -0.165 4.496 4.660 0.001 0.000 0.303 3 W C 2.145 178.566 176.519 -0.163 0.000 1.208 3 W CA 1.898 59.099 57.345 -0.240 0.000 1.274 3 W CB -0.149 29.209 29.460 -0.170 0.000 1.138 3 W HN 0.280 nan 8.180 nan 0.000 0.515 4 Q N -1.472 118.383 119.800 0.092 0.000 2.119 4 Q HA -0.223 4.118 4.340 0.001 0.000 0.201 4 Q C 2.139 178.153 176.000 0.024 0.000 0.972 4 Q CA 1.471 57.307 55.803 0.056 0.000 0.847 4 Q CB -0.758 27.892 28.738 -0.148 0.000 0.903 4 Q HN 0.258 nan 8.270 nan 0.000 0.433 5 F N 2.045 121.916 119.950 -0.132 0.000 2.134 5 F HA -0.153 4.375 4.527 0.001 0.000 0.299 5 F C 1.669 177.306 175.800 -0.272 0.000 1.097 5 F CA 1.406 59.308 58.000 -0.163 0.000 1.264 5 F CB -0.101 38.847 39.000 -0.088 0.000 1.001 5 F HN -0.132 nan 8.300 nan 0.000 0.479 6 K N -0.041 120.074 120.400 -0.476 0.000 2.032 6 K HA -0.204 4.117 4.320 0.001 0.000 0.209 6 K C 1.804 178.146 176.600 -0.429 0.000 1.048 6 K CA 1.602 57.490 56.287 -0.664 0.000 0.927 6 K CB -0.380 31.428 32.500 -1.153 0.000 0.712 6 K HN 0.214 nan 8.250 nan 0.000 0.441 7 N N 0.745 119.245 118.700 -0.332 0.000 2.223 7 N HA -0.096 4.645 4.740 0.001 0.000 0.185 7 N C 1.699 177.186 175.510 -0.039 0.000 1.016 7 N CA 1.219 54.190 53.050 -0.131 0.000 0.863 7 N CB -0.072 38.450 38.487 0.059 0.000 0.983 7 N HN 0.220 nan 8.380 nan 0.000 0.429 8 M N 0.029 119.585 119.600 -0.075 0.000 2.175 8 M HA -0.042 4.438 4.480 0.001 0.000 0.264 8 M C 1.821 178.033 176.300 -0.147 0.000 1.063 8 M CA 1.097 56.350 55.300 -0.078 0.000 1.119 8 M CB -0.196 32.333 32.600 -0.118 0.000 1.377 8 M HN 0.064 nan 8.290 nan 0.000 0.415 9 I N -0.170 120.237 120.570 -0.273 0.000 2.394 9 I HA -0.249 3.921 4.170 0.001 0.000 0.251 9 I C 2.651 178.677 176.117 -0.152 0.000 1.136 9 I CA 1.427 62.538 61.300 -0.315 0.000 1.425 9 I CB -0.343 37.372 38.000 -0.476 0.000 1.079 9 I HN 0.355 nan 8.210 nan 0.000 0.425 10 S N -0.394 115.244 115.700 -0.103 0.000 2.406 10 S HA -0.205 4.265 4.470 0.001 0.000 0.228 10 S C 2.234 176.825 174.600 -0.015 0.000 1.020 10 S CA 0.893 59.072 58.200 -0.035 0.000 0.965 10 S CB -0.955 62.228 63.200 -0.027 0.000 0.798 10 S HN 0.582 nan 8.310 nan 0.000 0.488 11 c N 2.651 121.245 118.600 -0.009 0.000 2.432 11 c HA -0.043 4.528 4.570 0.001 0.000 0.277 11 c C 3.211 177.301 174.090 0.000 0.000 1.249 11 c CA 1.846 58.186 56.329 0.018 0.000 1.725 11 c CB -1.605 40.940 42.510 0.059 0.000 2.028 11 c HN 0.842 nan 8.230 nan 0.000 0.477 12 T N -2.233 112.303 114.554 -0.029 0.000 3.051 12 T HA 0.138 4.488 4.350 0.001 0.000 0.255 12 T C 0.540 175.232 174.700 -0.014 0.000 1.085 12 T CA 0.962 63.045 62.100 -0.028 0.000 1.109 12 T CB -0.114 68.719 68.868 -0.059 0.000 0.921 12 T HN 0.271 nan 8.240 nan 0.000 0.488 13 V N 3.311 123.215 119.914 -0.016 0.000 2.405 13 V HA 0.334 4.454 4.120 0.001 0.000 0.253 13 V C -1.919 174.191 176.094 0.027 0.000 0.963 13 V CA -1.474 60.840 62.300 0.024 0.000 1.003 13 V CB 1.110 32.975 31.823 0.071 0.000 1.251 13 V HN 0.209 nan 8.190 nan 0.000 0.520 14 P HA -0.035 nan 4.420 nan 0.000 0.233 14 P C 0.980 178.285 177.300 0.009 0.000 1.167 14 P CA 0.710 63.818 63.100 0.014 0.000 0.770 14 P CB 0.330 32.037 31.700 0.012 0.000 0.837 18 S N 1.033 116.709 115.700 -0.041 0.000 2.586 18 S HA 0.160 4.631 4.470 0.001 0.000 0.274 18 S C 1.317 175.957 174.600 0.067 0.000 1.281 18 S CA -0.742 57.451 58.200 -0.012 0.000 1.035 18 S CB 0.399 63.552 63.200 -0.079 0.000 0.962 18 S HN 0.719 nan 8.310 nan 0.000 0.512 19 W N 3.527 124.841 121.300 0.024 0.000 2.331 19 W HA -0.157 4.504 4.660 0.001 0.000 0.291 19 W C 0.823 177.378 176.519 0.060 0.000 1.214 19 W CA 0.521 57.865 57.345 -0.003 0.000 1.228 19 W CB -1.085 28.199 29.460 -0.294 0.000 1.135 19 W HN 0.822 nan 8.180 nan 0.000 0.537 20 W N 2.003 122.793 121.300 -0.851 0.000 2.364 20 W HA -0.185 4.475 4.660 0.001 0.000 0.281 20 W C 1.988 178.376 176.519 -0.219 0.000 1.219 20 W CA 1.546 58.418 57.345 -0.788 0.000 1.220 20 W CB -0.609 28.358 29.460 -0.821 0.000 1.127 20 W HN -0.153 nan 8.180 nan 0.000 0.556 21 D N -0.793 119.570 120.400 -0.060 0.000 2.218 21 D HA -0.143 4.497 4.640 0.001 0.000 0.204 21 D C 1.227 177.433 176.300 -0.156 0.000 0.976 21 D CA 1.252 55.100 54.000 -0.254 0.000 0.853 21 D CB -0.566 39.769 40.800 -0.776 0.000 0.939 21 D HN 0.200 nan 8.370 nan 0.000 0.481 22 F N -0.310 119.732 119.950 0.154 0.000 2.664 22 F HA 0.372 4.900 4.527 0.001 0.000 0.303 22 F C 1.949 177.863 175.800 0.189 0.000 1.092 22 F CA -0.343 57.709 58.000 0.087 0.000 1.305 22 F CB 0.053 38.990 39.000 -0.105 0.000 1.054 22 F HN -0.139 nan 8.300 nan 0.000 0.565 23 A N -1.116 121.933 122.820 0.381 0.000 2.123 23 A HA 0.021 4.342 4.320 0.001 0.000 0.214 23 A C 0.443 178.203 177.584 0.293 0.000 1.152 23 A CA 1.009 53.266 52.037 0.366 0.000 0.728 23 A CB 0.007 19.219 19.000 0.355 0.000 0.814 23 A HN 0.182 nan 8.150 nan 0.000 0.464 24 D N -1.831 118.725 120.400 0.260 0.000 2.634 24 D HA 0.237 4.877 4.640 0.001 0.000 0.236 24 D C -1.964 174.379 176.300 0.073 0.000 1.323 24 D CA -0.200 53.861 54.000 0.101 0.000 0.884 24 D CB 0.059 40.835 40.800 -0.040 0.000 1.496 24 D HN 0.148 nan 8.370 nan 0.000 0.525 25 Y N 2.039 122.342 120.300 0.006 0.000 2.421 25 Y HA 0.516 5.067 4.550 0.001 0.000 0.339 25 Y C 0.602 176.479 175.900 -0.039 0.000 0.996 25 Y CA 0.677 58.755 58.100 -0.037 0.000 1.046 25 Y CB 1.508 39.938 38.460 -0.050 0.000 1.226 25 Y HN 0.502 nan 8.280 nan 0.000 0.445 26 G N 2.647 111.219 108.800 -0.380 0.000 2.601 26 G HA2 -0.313 3.647 3.960 0.001 0.000 0.261 26 G HA3 -0.313 3.647 3.960 0.001 0.000 0.261 26 G C 0.668 175.537 174.900 -0.052 0.000 1.289 26 G CA -0.050 44.948 45.100 -0.170 0.000 0.920 26 G HN 0.980 nan 8.290 nan 0.000 0.571 27 c N -1.293 117.312 118.600 0.010 0.000 2.563 27 c HA 0.353 4.923 4.570 0.001 0.000 0.268 27 c C 2.020 175.942 174.090 -0.279 0.000 1.365 27 c CA 1.423 57.675 56.329 -0.128 0.000 1.754 27 c CB -1.109 41.314 42.510 -0.145 0.000 1.932 27 c HN 0.500 nan 8.230 nan 0.000 0.536 28 Y N -1.417 118.930 120.300 0.078 0.000 2.430 28 Y HA 0.254 4.805 4.550 0.001 0.000 0.254 28 Y C 1.386 177.375 175.900 0.148 0.000 1.088 28 Y CA -0.322 57.842 58.100 0.106 0.000 1.267 28 Y CB -0.171 38.353 38.460 0.108 0.000 1.204 28 Y HN 0.098 nan 8.280 nan 0.000 0.515 29 c N 2.185 120.962 118.600 0.296 0.000 2.464 29 c HA 0.677 5.248 4.570 0.001 0.000 0.370 29 c C 1.028 175.269 174.090 0.251 0.000 1.267 29 c CA 0.135 56.635 56.329 0.286 0.000 1.781 29 c CB -0.954 41.713 42.510 0.261 0.000 2.431 29 c HN 0.744 nan 8.230 nan 0.000 0.556 30 G N 3.675 112.635 108.800 0.267 0.000 2.423 30 G HA2 -0.020 3.941 3.960 0.001 0.000 0.684 30 G HA3 -0.020 3.941 3.960 0.001 0.000 0.684 30 G C -0.932 174.085 174.900 0.196 0.000 1.309 30 G CA -1.240 44.001 45.100 0.235 0.000 0.950 30 G HN 0.804 nan 8.290 nan 0.000 0.587 31 R N 0.397 121.001 120.500 0.173 0.000 2.537 31 R HA 0.406 4.746 4.340 0.001 0.000 0.281 31 R C 1.205 177.568 176.300 0.105 0.000 0.988 31 R CA 1.375 57.562 56.100 0.146 0.000 1.077 31 R CB -0.011 30.368 30.300 0.132 0.000 0.932 31 R HN 2.461 nan 8.270 nan 0.000 0.409 32 G N 0.531 109.391 108.800 0.101 0.000 2.760 32 G HA2 0.118 4.079 3.960 0.001 0.000 0.246 32 G HA3 0.118 4.079 3.960 0.001 0.000 0.246 32 G C -0.272 174.631 174.900 0.006 0.000 1.359 32 G CA -0.707 44.425 45.100 0.055 0.000 0.861 32 G HN 1.040 nan 8.290 nan 0.000 0.541 33 G N -2.019 106.715 108.800 -0.110 0.000 2.378 33 G HA2 0.764 4.725 3.960 0.001 0.000 0.302 33 G HA3 0.764 4.725 3.960 0.001 0.000 0.302 33 G C -0.519 174.085 174.900 -0.494 0.000 1.669 33 G CA 1.042 45.861 45.100 -0.468 0.000 0.920 33 G HN 2.874 nan 8.290 nan 0.000 0.697 34 S N -0.262 114.987 115.700 -0.751 0.000 2.615 34 S HA 1.002 5.473 4.470 0.001 0.000 0.268 34 S C 0.493 174.966 174.600 -0.211 0.000 1.146 34 S CA 0.424 58.460 58.200 -0.274 0.000 0.818 34 S CB 1.226 64.352 63.200 -0.122 0.000 1.111 34 S HN 3.041 nan 8.310 nan 0.000 0.465 35 G N 0.539 109.350 108.800 0.019 0.000 2.693 35 G HA2 0.034 3.995 3.960 0.001 0.000 0.226 35 G HA3 0.034 3.995 3.960 0.001 0.000 0.226 35 G C -0.355 174.667 174.900 0.203 0.000 1.354 35 G CA -0.270 44.868 45.100 0.064 0.000 0.873 35 G HN 1.603 nan 8.290 nan 0.000 0.562 36 T N 3.606 118.250 114.554 0.150 0.000 2.771 36 T HA 0.572 4.923 4.350 0.001 0.000 0.291 36 T C -2.141 172.677 174.700 0.195 0.000 0.954 36 T CA -0.397 61.797 62.100 0.156 0.000 1.045 36 T CB 1.488 70.402 68.868 0.077 0.000 0.917 36 T HN 0.536 nan 8.240 nan 0.000 0.484 37 P HA 0.008 nan 4.420 nan 0.000 0.262 37 P C 1.128 178.494 177.300 0.109 0.000 1.182 37 P CA -0.187 63.025 63.100 0.187 0.000 0.761 37 P CB 0.435 32.161 31.700 0.044 0.000 0.795 38 V N 0.023 119.996 119.914 0.099 0.000 3.129 38 V HA 0.047 4.168 4.120 0.001 0.000 0.259 38 V C 0.395 176.512 176.094 0.039 0.000 1.116 38 V CA 1.646 63.967 62.300 0.035 0.000 1.127 38 V CB -0.882 30.921 31.823 -0.034 0.000 0.742 38 V HN 0.641 nan 8.190 nan 0.000 0.474 39 D N -2.663 117.783 120.400 0.077 0.000 2.865 39 D HA 0.151 4.791 4.640 0.001 0.000 0.343 39 D C 0.164 176.515 176.300 0.085 0.000 1.372 39 D CA -0.010 54.036 54.000 0.077 0.000 0.862 39 D CB 0.190 41.041 40.800 0.086 0.000 1.425 39 D HN -0.113 nan 8.370 nan 0.000 0.501 40 D N -0.629 119.815 120.400 0.073 0.000 2.097 40 D HA -0.049 4.591 4.640 0.001 0.000 0.197 40 D C 1.872 178.216 176.300 0.073 0.000 0.984 40 D CA 0.949 54.987 54.000 0.063 0.000 0.826 40 D CB -0.157 40.677 40.800 0.056 0.000 0.973 40 D HN 0.273 nan 8.370 nan 0.000 0.460 41 L N 1.040 122.299 121.223 0.061 0.000 2.042 41 L HA -0.177 4.163 4.340 0.001 0.000 0.210 41 L C 1.608 178.504 176.870 0.043 0.000 1.076 41 L CA 1.887 56.717 54.840 -0.017 0.000 0.749 41 L CB -0.683 41.218 42.059 -0.262 0.000 0.893 41 L HN -0.117 nan 8.230 nan 0.000 0.432 42 D N -0.806 119.694 120.400 0.166 0.000 2.178 42 D HA -0.169 4.472 4.640 0.001 0.000 0.201 42 D C 2.313 178.686 176.300 0.122 0.000 0.980 42 D CA 1.010 55.142 54.000 0.219 0.000 0.842 42 D CB 0.046 41.000 40.800 0.257 0.000 0.948 42 D HN 0.313 nan 8.370 nan 0.000 0.472 43 R N -0.601 119.938 120.500 0.066 0.000 2.096 43 R HA -0.075 4.266 4.340 0.001 0.000 0.235 43 R C 2.548 178.869 176.300 0.035 0.000 1.127 43 R CA 1.200 57.300 56.100 -0.001 0.000 0.968 43 R CB -0.481 29.823 30.300 0.006 0.000 0.861 43 R HN 0.293 nan 8.270 nan 0.000 0.440 44 c N -0.311 118.360 118.600 0.117 0.000 2.413 44 c HA -0.170 4.400 4.570 0.001 0.000 0.276 44 c C 2.870 177.122 174.090 0.269 0.000 1.248 44 c CA 0.337 56.791 56.329 0.210 0.000 1.742 44 c CB -0.867 41.880 42.510 0.394 0.000 2.017 44 c HN 0.628 nan 8.230 nan 0.000 0.481 45 c N -0.371 118.401 118.600 0.286 0.000 2.457 45 c HA -0.124 4.447 4.570 0.001 0.000 0.278 45 c C 2.779 176.993 174.090 0.207 0.000 1.309 45 c CA 0.979 57.508 56.329 0.332 0.000 1.735 45 c CB -1.527 41.184 42.510 0.334 0.000 1.992 45 c HN 0.685 nan 8.230 nan 0.000 0.493 46 Q N 0.800 120.594 119.800 -0.010 0.000 2.096 46 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 46 Q C 2.135 178.064 176.000 -0.119 0.000 0.982 46 Q CA 1.932 57.543 55.803 -0.319 0.000 0.850 46 Q CB -0.010 28.236 28.738 -0.820 0.000 0.901 46 Q HN 0.540 nan 8.270 nan 0.000 0.422 47 V N 0.542 120.424 119.914 -0.053 0.000 2.427 47 V HA -0.245 3.876 4.120 0.001 0.000 0.248 47 V C 2.392 178.479 176.094 -0.012 0.000 1.051 47 V CA 2.014 64.297 62.300 -0.030 0.000 1.048 47 V CB -0.870 30.946 31.823 -0.011 0.000 0.666 47 V HN 0.550 nan 8.190 nan 0.000 0.456 48 H N 0.393 119.414 119.070 -0.082 0.000 2.357 48 H HA -0.163 4.394 4.556 0.001 0.000 0.301 48 H C 2.044 177.235 175.328 -0.228 0.000 1.082 48 H CA 1.887 57.811 56.048 -0.206 0.000 1.342 48 H CB 0.122 29.748 29.762 -0.226 0.000 1.389 48 H HN 0.404 nan 8.280 nan 0.000 0.511 49 D N 0.402 120.751 120.400 -0.085 0.000 2.144 49 D HA -0.134 4.506 4.640 0.001 0.000 0.199 49 D C 1.923 178.200 176.300 -0.040 0.000 0.984 49 D CA 0.632 54.595 54.000 -0.061 0.000 0.834 49 D CB -0.342 40.529 40.800 0.120 0.000 0.955 49 D HN 0.380 nan 8.370 nan 0.000 0.465 50 N N 0.211 118.890 118.700 -0.035 0.000 2.120 50 N HA -0.125 4.616 4.740 0.001 0.000 0.188 50 N C 1.931 177.420 175.510 -0.035 0.000 1.024 50 N CA 0.492 53.529 53.050 -0.021 0.000 0.852 50 N CB -0.843 37.627 38.487 -0.029 0.000 1.003 50 N HN 0.225 nan 8.380 nan 0.000 0.424 51 c N 0.431 118.981 118.600 -0.083 0.000 2.432 51 c HA -0.120 4.450 4.570 0.001 0.000 0.277 51 c C 2.439 176.526 174.090 -0.004 0.000 1.249 51 c CA 0.419 56.703 56.329 -0.075 0.000 1.725 51 c CB -1.375 41.053 42.510 -0.136 0.000 2.028 51 c HN 0.368 nan 8.230 nan 0.000 0.477 52 Y N 1.432 121.565 120.300 -0.278 0.000 2.224 52 Y HA -0.129 4.422 4.550 0.001 0.000 0.289 52 Y C 2.263 178.093 175.900 -0.118 0.000 1.146 52 Y CA 1.870 59.832 58.100 -0.231 0.000 1.182 52 Y CB -1.383 36.915 38.460 -0.271 0.000 0.983 52 Y HN 0.497 nan 8.280 nan 0.000 0.524 53 N N -0.265 118.480 118.700 0.075 0.000 2.061 53 N HA -0.178 4.562 4.740 0.001 0.000 0.193 53 N C 1.758 177.276 175.510 0.014 0.000 1.030 53 N CA 1.504 54.578 53.050 0.040 0.000 0.856 53 N CB 0.015 38.523 38.487 0.035 0.000 1.023 53 N HN 0.202 nan 8.380 nan 0.000 0.424 54 E N 0.307 120.509 120.200 0.004 0.000 2.072 54 E HA -0.081 4.269 4.350 0.001 0.000 0.191 54 E C 1.967 178.556 176.600 -0.018 0.000 0.985 54 E CA 0.814 57.209 56.400 -0.008 0.000 0.801 54 E CB -0.380 29.312 29.700 -0.014 0.000 0.750 54 E HN 0.417 nan 8.360 nan 0.000 0.452 55 A N 1.373 124.178 122.820 -0.026 0.000 1.972 55 A HA -0.192 4.129 4.320 0.001 0.000 0.219 55 A C 1.913 179.463 177.584 -0.057 0.000 1.169 55 A CA 1.351 53.356 52.037 -0.053 0.000 0.635 55 A CB -0.438 18.507 19.000 -0.092 0.000 0.810 55 A HN 0.199 nan 8.150 nan 0.000 0.446 56 E N -0.226 119.946 120.200 -0.047 0.000 2.409 56 E HA -0.115 4.235 4.350 0.001 0.000 0.198 56 E C 1.587 178.176 176.600 -0.019 0.000 1.024 56 E CA 0.714 57.092 56.400 -0.036 0.000 0.861 56 E CB -0.060 29.629 29.700 -0.019 0.000 0.788 56 E HN 0.601 nan 8.360 nan 0.000 0.521 57 K N 0.417 120.808 120.400 -0.016 0.000 2.288 57 K HA -0.000 4.320 4.320 0.001 0.000 0.201 57 K C 0.527 177.120 176.600 -0.013 0.000 1.048 57 K CA 0.387 56.668 56.287 -0.011 0.000 0.956 57 K CB 0.114 32.609 32.500 -0.009 0.000 0.746 57 K HN 0.109 nan 8.250 nan 0.000 0.461 58 I N 1.755 122.314 120.570 -0.019 0.000 2.533 58 I HA -0.072 4.098 4.170 0.001 0.000 0.284 58 I C 0.599 176.706 176.117 -0.015 0.000 1.109 58 I CA -0.240 61.049 61.300 -0.018 0.000 1.412 58 I CB 1.095 39.082 38.000 -0.022 0.000 1.396 58 I HN -0.019 nan 8.210 nan 0.000 0.543 59 S N 5.221 120.914 115.700 -0.012 0.000 2.546 59 S HA 0.221 4.692 4.470 0.001 0.000 0.290 59 S C 1.159 175.752 174.600 -0.011 0.000 1.262 59 S CA 0.607 58.801 58.200 -0.010 0.000 1.083 59 S CB -0.166 63.029 63.200 -0.008 0.000 0.859 59 S HN 1.083 nan 8.310 nan 0.000 0.495 60 G N 3.168 111.961 108.800 -0.011 0.000 2.179 60 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 60 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 60 G C 0.438 175.332 174.900 -0.010 0.000 0.977 60 G CA 0.069 45.162 45.100 -0.011 0.000 0.641 60 G HN 1.071 nan 8.290 nan 0.000 0.533 61 c N 2.096 120.687 118.600 -0.015 0.000 2.442 61 c HA 0.635 5.206 4.570 0.001 0.000 0.362 61 c C 0.125 174.197 174.090 -0.031 0.000 1.242 61 c CA -0.942 55.372 56.329 -0.025 0.000 1.741 61 c CB -0.711 41.776 42.510 -0.039 0.000 2.378 61 c HN 0.381 nan 8.230 nan 0.000 0.549 62 N N 7.566 126.261 118.700 -0.008 0.000 2.706 62 N HA 0.260 5.000 4.740 0.001 0.000 0.240 62 N C -1.971 173.509 175.510 -0.049 0.000 1.039 62 N CA -1.324 51.742 53.050 0.028 0.000 0.888 62 N CB 1.592 40.182 38.487 0.171 0.000 1.128 62 N HN 0.436 nan 8.380 nan 0.000 0.512 63 P HA -0.093 nan 4.420 nan 0.000 0.217 63 P C 1.122 178.195 177.300 -0.379 0.000 1.148 63 P CA 1.132 63.916 63.100 -0.528 0.000 0.828 63 P CB 0.547 31.422 31.700 -1.376 0.000 0.783 64 R N -2.334 117.987 120.500 -0.299 0.000 2.189 64 R HA 0.063 4.403 4.340 0.001 0.000 0.218 64 R C 1.486 177.428 176.300 -0.596 0.000 1.074 64 R CA 1.088 56.947 56.100 -0.402 0.000 0.991 64 R CB -0.812 29.168 30.300 -0.534 0.000 0.883 64 R HN 0.278 nan 8.270 nan 0.000 0.457 65 F N -1.184 118.735 119.950 -0.052 0.000 2.712 65 F HA 0.295 4.822 4.527 0.001 0.000 0.297 65 F C 0.697 176.464 175.800 -0.056 0.000 1.114 65 F CA -0.604 57.370 58.000 -0.042 0.000 1.305 65 F CB 0.146 39.126 39.000 -0.034 0.000 1.086 65 F HN -0.273 nan 8.300 nan 0.000 0.599 66 R N 1.546 122.092 120.500 0.076 0.000 2.421 66 R HA 0.176 4.517 4.340 0.001 0.000 0.305 66 R C -0.588 175.695 176.300 -0.027 0.000 1.039 66 R CA 0.357 56.483 56.100 0.043 0.000 1.003 66 R CB -0.182 30.145 30.300 0.044 0.000 0.959 66 R HN -0.088 nan 8.270 nan 0.000 0.427 67 T N 6.720 121.250 114.554 -0.039 0.000 2.780 67 T HA 0.280 4.631 4.350 0.001 0.000 0.294 67 T C -0.653 174.016 174.700 -0.052 0.000 0.949 67 T CA -0.012 62.006 62.100 -0.137 0.000 1.074 67 T CB 0.010 68.836 68.868 -0.070 0.000 0.910 67 T HN 0.501 nan 8.240 nan 0.000 0.501 68 Y N 0.582 120.927 120.300 0.075 0.000 2.654 68 Y HA 0.809 5.359 4.550 0.001 0.000 0.327 68 Y C 0.304 176.288 175.900 0.141 0.000 1.122 68 Y CA -1.935 56.214 58.100 0.082 0.000 1.227 68 Y CB 0.639 39.133 38.460 0.056 0.000 1.370 68 Y HN 0.441 nan 8.280 nan 0.000 0.528 69 S N 1.021 116.967 115.700 0.410 0.000 2.456 69 S HA 0.688 5.158 4.470 0.001 0.000 0.316 69 S C -1.479 173.345 174.600 0.375 0.000 1.089 69 S CA -0.399 57.978 58.200 0.294 0.000 1.101 69 S CB -0.327 62.962 63.200 0.148 0.000 0.995 69 S HN 0.807 nan 8.310 nan 0.000 0.468 70 Y N 1.617 122.022 120.300 0.176 0.000 2.705 70 Y HA 0.752 5.303 4.550 0.001 0.000 0.332 70 Y C -1.560 174.393 175.900 0.088 0.000 1.221 70 Y CA -1.223 56.951 58.100 0.123 0.000 1.059 70 Y CB 0.686 39.242 38.460 0.161 0.000 1.298 70 Y HN 0.627 nan 8.280 nan 0.000 0.459 71 E N 0.936 121.086 120.200 -0.083 0.000 2.272 71 E HA 0.540 4.890 4.350 0.001 0.000 0.269 71 E C -1.772 174.835 176.600 0.011 0.000 0.877 71 E CA -1.076 55.213 56.400 -0.187 0.000 0.755 71 E CB 2.229 31.891 29.700 -0.064 0.000 1.192 71 E HN 0.886 nan 8.360 nan 0.000 0.422 72 c N 2.910 121.490 118.600 -0.034 0.000 2.251 72 c HA 0.535 5.106 4.570 0.001 0.000 0.323 72 c C -0.519 173.584 174.090 0.022 0.000 1.241 72 c CA 0.092 56.471 56.329 0.083 0.000 1.601 72 c CB -0.558 42.034 42.510 0.137 0.000 2.251 72 c HN 0.729 nan 8.230 nan 0.000 0.488 73 T N 5.113 119.683 114.554 0.027 0.000 2.864 73 T HA 0.583 4.934 4.350 0.001 0.000 0.310 73 T C 0.436 175.146 174.700 0.016 0.000 1.040 73 T CA 0.593 62.700 62.100 0.012 0.000 0.977 73 T CB 1.072 69.945 68.868 0.008 0.000 0.976 73 T HN 1.841 nan 8.240 nan 0.000 0.459 74 A N 2.309 125.137 122.820 0.014 0.000 2.640 74 A HA 0.059 4.379 4.320 0.001 0.000 0.300 74 A C 1.724 179.318 177.584 0.016 0.000 1.499 74 A CA 1.276 53.321 52.037 0.014 0.000 0.759 74 A CB -2.017 16.989 19.000 0.010 0.000 1.048 74 A HN 2.305 nan 8.150 nan 0.000 0.450 75 G N -2.715 106.098 108.800 0.021 0.000 2.179 75 G HA2 -0.090 3.870 3.960 0.001 0.000 0.260 75 G HA3 -0.090 3.870 3.960 0.001 0.000 0.260 75 G C 0.421 175.333 174.900 0.019 0.000 0.977 75 G CA 0.985 46.096 45.100 0.019 0.000 0.641 75 G HN 1.838 nan 8.290 nan 0.000 0.533 76 T N 1.100 115.669 114.554 0.025 0.000 2.829 76 T HA 0.643 4.993 4.350 0.001 0.000 0.282 76 T C 0.225 174.954 174.700 0.048 0.000 0.990 76 T CA -0.276 61.839 62.100 0.025 0.000 1.028 76 T CB 1.551 70.430 68.868 0.019 0.000 0.951 76 T HN 0.289 nan 8.240 nan 0.000 0.460 77 L N 3.025 124.277 121.223 0.049 0.000 2.307 77 L HA 0.551 4.892 4.340 0.001 0.000 0.284 77 L C 0.065 176.979 176.870 0.073 0.000 1.023 77 L CA -0.567 54.329 54.840 0.093 0.000 0.810 77 L CB 1.754 43.841 42.059 0.048 0.000 1.231 77 L HN 0.603 nan 8.230 nan 0.000 0.423 78 T N 1.405 116.028 114.554 0.116 0.000 2.879 78 T HA 0.277 4.627 4.350 0.001 0.000 0.290 78 T C -0.588 174.179 174.700 0.110 0.000 0.993 78 T CA -0.379 61.766 62.100 0.074 0.000 0.975 78 T CB 1.159 70.057 68.868 0.050 0.000 0.981 78 T HN 0.469 nan 8.240 nan 0.000 0.439 79 c N 3.973 122.602 118.600 0.049 0.000 2.514 79 c HA 0.585 5.156 4.570 0.001 0.000 0.392 79 c C 1.633 175.751 174.090 0.046 0.000 1.294 79 c CA -0.705 55.651 56.329 0.045 0.000 1.957 79 c CB -0.509 41.966 42.510 -0.059 0.000 2.541 79 c HN 1.014 nan 8.230 nan 0.000 0.569 80 T N 0.746 115.344 114.554 0.074 0.000 2.816 80 T HA 0.399 4.750 4.350 0.001 0.000 0.282 80 T C 1.335 176.056 174.700 0.035 0.000 0.993 80 T CA 0.129 62.259 62.100 0.050 0.000 0.994 80 T CB 1.151 70.051 68.868 0.052 0.000 1.025 80 T HN 0.781 nan 8.240 nan 0.000 0.529 81 G N 0.073 108.887 108.800 0.024 0.000 2.534 81 G HA2 -0.081 3.879 3.960 0.001 0.000 0.217 81 G HA3 -0.081 3.879 3.960 0.001 0.000 0.217 81 G C 1.100 176.014 174.900 0.022 0.000 1.128 81 G CA -0.108 45.003 45.100 0.017 0.000 0.784 81 G HN 0.890 nan 8.290 nan 0.000 0.542 82 R N 0.693 121.212 120.500 0.031 0.000 4.263 82 R HA 0.297 4.637 4.340 0.001 0.000 0.248 82 R C -0.586 175.742 176.300 0.046 0.000 1.796 82 R CA -0.350 55.769 56.100 0.033 0.000 1.518 82 R CB -0.362 29.957 30.300 0.031 0.000 1.342 82 R HN 0.004 nan 8.270 nan 0.000 0.706 83 N N 1.881 120.607 118.700 0.043 0.000 2.321 83 N HA 0.086 4.827 4.740 0.001 0.000 0.299 83 N C -0.735 174.794 175.510 0.031 0.000 1.048 83 N CA -0.671 52.410 53.050 0.052 0.000 0.836 83 N CB 1.563 40.085 38.487 0.058 0.000 1.269 83 N HN 0.377 nan 8.380 nan 0.000 0.486 84 N N 0.674 119.393 118.700 0.032 0.000 2.285 84 N HA 0.107 4.847 4.740 0.001 0.000 0.262 84 N C 1.010 176.526 175.510 0.011 0.000 1.299 84 N CA -0.155 52.906 53.050 0.018 0.000 0.930 84 N CB 0.048 38.545 38.487 0.017 0.000 1.157 84 N HN 0.441 nan 8.380 nan 0.000 0.532 85 A N -0.346 122.476 122.820 0.003 0.000 1.883 85 A HA -0.177 4.143 4.320 0.001 0.000 0.217 85 A C 2.664 180.242 177.584 -0.010 0.000 1.186 85 A CA 1.953 53.986 52.037 -0.006 0.000 0.624 85 A CB -1.401 17.593 19.000 -0.009 0.000 0.822 85 A HN 0.833 nan 8.150 nan 0.000 0.444 86 c N -0.755 117.842 118.600 -0.005 0.000 2.436 86 c HA 0.093 4.664 4.570 0.001 0.000 0.277 86 c C 3.168 177.260 174.090 0.003 0.000 1.241 86 c CA 1.363 57.685 56.329 -0.010 0.000 1.721 86 c CB -1.358 41.149 42.510 -0.005 0.000 2.043 86 c HN 0.689 nan 8.230 nan 0.000 0.472 87 A N 0.430 123.272 122.820 0.038 0.000 1.902 87 A HA 0.087 4.408 4.320 0.001 0.000 0.217 87 A C 2.484 180.082 177.584 0.023 0.000 1.181 87 A CA 2.372 54.467 52.037 0.097 0.000 0.623 87 A CB -1.186 17.894 19.000 0.133 0.000 0.818 87 A HN 0.907 nan 8.150 nan 0.000 0.443 88 A N -0.747 122.068 122.820 -0.008 0.000 1.898 88 A HA -0.045 4.275 4.320 0.001 0.000 0.216 88 A C 2.453 179.981 177.584 -0.093 0.000 1.181 88 A CA 2.028 54.035 52.037 -0.051 0.000 0.620 88 A CB -0.816 18.167 19.000 -0.029 0.000 0.819 88 A HN 0.446 nan 8.150 nan 0.000 0.442 89 S N -0.509 115.149 115.700 -0.070 0.000 2.368 89 S HA -0.109 4.361 4.470 0.001 0.000 0.224 89 S C 1.899 176.437 174.600 -0.104 0.000 1.029 89 S CA 1.431 59.584 58.200 -0.077 0.000 0.988 89 S CB -0.378 62.787 63.200 -0.057 0.000 0.838 89 S HN 0.337 nan 8.310 nan 0.000 0.462 90 V N 0.614 120.464 119.914 -0.107 0.000 2.358 90 V HA -0.185 3.936 4.120 0.001 0.000 0.246 90 V C 2.526 178.458 176.094 -0.269 0.000 1.047 90 V CA 1.473 63.708 62.300 -0.109 0.000 1.035 90 V CB -0.781 31.015 31.823 -0.046 0.000 0.658 90 V HN 0.691 nan 8.190 nan 0.000 0.452 91 c N 0.530 118.792 118.600 -0.563 0.000 2.413 91 c HA -0.234 4.337 4.570 0.001 0.000 0.276 91 c C 2.634 176.416 174.090 -0.514 0.000 1.236 91 c CA 1.940 57.634 56.329 -1.058 0.000 1.735 91 c CB -1.008 40.964 42.510 -0.896 0.000 2.031 91 c HN 0.718 nan 8.230 nan 0.000 0.474 92 D N -0.694 119.527 120.400 -0.298 0.000 2.117 92 D HA -0.124 4.517 4.640 0.001 0.000 0.197 92 D C 2.208 178.409 176.300 -0.166 0.000 0.987 92 D CA 1.707 55.592 54.000 -0.192 0.000 0.829 92 D CB -0.294 40.429 40.800 -0.127 0.000 0.961 92 D HN 0.604 nan 8.370 nan 0.000 0.460 93 c N 0.465 118.982 118.600 -0.139 0.000 2.413 93 c HA -0.138 4.432 4.570 0.001 0.000 0.277 93 c C 2.248 176.270 174.090 -0.114 0.000 1.228 93 c CA 0.864 57.134 56.329 -0.098 0.000 1.731 93 c CB -0.915 41.559 42.510 -0.059 0.000 2.042 93 c HN 0.428 nan 8.230 nan 0.000 0.468 94 D N -0.128 120.146 120.400 -0.211 0.000 2.117 94 D HA -0.115 4.525 4.640 0.001 0.000 0.197 94 D C 2.311 178.455 176.300 -0.259 0.000 0.987 94 D CA 0.949 54.714 54.000 -0.392 0.000 0.829 94 D CB -0.525 40.115 40.800 -0.266 0.000 0.961 94 D HN 0.500 nan 8.370 nan 0.000 0.460 95 R N 0.443 120.797 120.500 -0.243 0.000 2.073 95 R HA -0.060 4.280 4.340 0.001 0.000 0.234 95 R C 2.341 178.539 176.300 -0.170 0.000 1.134 95 R CA 0.869 56.855 56.100 -0.190 0.000 0.952 95 R CB -0.341 29.855 30.300 -0.173 0.000 0.850 95 R HN 0.174 nan 8.270 nan 0.000 0.433 96 L N 0.321 121.450 121.223 -0.158 0.000 2.093 96 L HA -0.091 4.249 4.340 0.001 0.000 0.208 96 L C 2.735 179.497 176.870 -0.181 0.000 1.085 96 L CA 1.187 55.949 54.840 -0.131 0.000 0.755 96 L CB -0.510 41.492 42.059 -0.095 0.000 0.904 96 L HN 0.343 nan 8.230 nan 0.000 0.435 97 A N 0.067 122.726 122.820 -0.269 0.000 1.898 97 A HA -0.101 4.220 4.320 0.001 0.000 0.216 97 A C 2.531 179.613 177.584 -0.838 0.000 1.181 97 A CA 1.536 53.269 52.037 -0.507 0.000 0.620 97 A CB -0.612 17.967 19.000 -0.700 0.000 0.819 97 A HN 0.373 nan 8.150 nan 0.000 0.442 98 A N -0.156 122.313 122.820 -0.585 0.000 1.969 98 A HA -0.022 4.299 4.320 0.001 0.000 0.218 98 A C 1.983 179.384 177.584 -0.304 0.000 1.169 98 A CA 1.502 53.212 52.037 -0.544 0.000 0.635 98 A CB -0.422 18.399 19.000 -0.299 0.000 0.810 98 A HN 0.406 nan 8.150 nan 0.000 0.445 99 I N -0.660 119.789 120.570 -0.202 0.000 2.252 99 I HA -0.208 3.963 4.170 0.001 0.000 0.245 99 I C 2.733 178.821 176.117 -0.048 0.000 1.102 99 I CA 0.971 62.213 61.300 -0.097 0.000 1.385 99 I CB -1.628 36.328 38.000 -0.074 0.000 1.064 99 I HN 0.511 nan 8.210 nan 0.000 0.414 100 c N 1.154 119.720 118.600 -0.058 0.000 2.413 100 c HA -0.228 4.342 4.570 0.001 0.000 0.276 100 c C 2.940 177.138 174.090 0.181 0.000 1.236 100 c CA 0.613 56.971 56.329 0.048 0.000 1.735 100 c CB -1.116 41.426 42.510 0.054 0.000 2.031 100 c HN 0.375 nan 8.230 nan 0.000 0.474 101 F N 1.753 121.657 119.950 -0.078 0.000 2.134 101 F HA -0.009 4.519 4.527 0.001 0.000 0.299 101 F C 2.643 178.425 175.800 -0.029 0.000 1.097 101 F CA 1.156 59.102 58.000 -0.089 0.000 1.264 101 F CB -1.722 37.060 39.000 -0.363 0.000 1.001 101 F HN 0.312 nan 8.300 nan 0.000 0.479 102 A N -0.128 122.773 122.820 0.135 0.000 2.121 102 A HA 0.039 4.359 4.320 0.001 0.000 0.218 102 A C 2.488 180.120 177.584 0.081 0.000 1.154 102 A CA 1.534 53.621 52.037 0.084 0.000 0.679 102 A CB -1.290 17.726 19.000 0.026 0.000 0.795 102 A HN 0.387 nan 8.150 nan 0.000 0.458 103 G N -1.355 107.495 108.800 0.084 0.000 2.838 103 G HA2 0.420 4.380 3.960 0.001 0.000 0.210 103 G HA3 0.420 4.380 3.960 0.001 0.000 0.210 103 G C 0.566 175.512 174.900 0.078 0.000 1.153 103 G CA 0.652 45.792 45.100 0.067 0.000 0.778 103 G HN 0.746 nan 8.290 nan 0.000 0.539 104 A N 0.971 123.853 122.820 0.104 0.000 2.306 104 A HA 0.714 5.035 4.320 0.001 0.000 0.314 104 A C -2.424 175.217 177.584 0.094 0.000 1.164 104 A CA -1.312 50.779 52.037 0.090 0.000 0.822 104 A CB 0.776 19.827 19.000 0.086 0.000 1.130 104 A HN 0.097 nan 8.150 nan 0.000 0.496 105 P HA 0.178 nan 4.420 nan 0.000 0.271 105 P C -1.239 176.124 177.300 0.104 0.000 1.216 105 P CA 0.259 63.413 63.100 0.090 0.000 0.771 105 P CB 0.163 31.905 31.700 0.069 0.000 0.864 106 Y N 3.104 123.402 120.300 -0.003 0.000 2.335 106 Y HA 0.360 4.910 4.550 0.001 0.000 0.339 106 Y C -0.009 175.934 175.900 0.072 0.000 0.987 106 Y CA -0.675 57.406 58.100 -0.032 0.000 1.140 106 Y CB 0.749 39.129 38.460 -0.133 0.000 1.173 106 Y HN 0.257 nan 8.280 nan 0.000 0.486 107 N N 4.895 123.572 118.700 -0.039 0.000 2.469 107 N HA 0.121 4.862 4.740 0.001 0.000 0.253 107 N C 0.088 175.585 175.510 -0.023 0.000 0.970 107 N CA -0.312 52.752 53.050 0.022 0.000 0.940 107 N CB 0.914 39.401 38.487 -0.000 0.000 1.128 107 N HN 0.731 nan 8.380 nan 0.000 0.503 108 D N 1.821 122.288 120.400 0.111 0.000 2.221 108 D HA -0.130 4.511 4.640 0.001 0.000 0.204 108 D C 0.696 177.020 176.300 0.041 0.000 0.982 108 D CA 0.975 55.056 54.000 0.135 0.000 0.857 108 D CB 0.212 41.083 40.800 0.118 0.000 0.934 108 D HN 0.560 nan 8.370 nan 0.000 0.475 109 N N 0.644 119.329 118.700 -0.026 0.000 2.521 109 N HA -0.044 4.697 4.740 0.001 0.000 0.188 109 N C 0.581 175.994 175.510 -0.162 0.000 1.146 109 N CA 0.300 53.313 53.050 -0.063 0.000 0.893 109 N CB 0.158 38.613 38.487 -0.053 0.000 0.975 109 N HN 0.144 nan 8.380 nan 0.000 0.451 110 N N -0.328 118.189 118.700 -0.304 0.000 2.205 110 N HA -0.027 4.713 4.740 0.001 0.000 0.201 110 N C -0.486 174.541 175.510 -0.805 0.000 1.128 110 N CA -0.172 52.505 53.050 -0.622 0.000 0.867 110 N CB 0.189 38.138 38.487 -0.897 0.000 0.996 110 N HN 0.262 nan 8.380 nan 0.000 0.503 111 Y N 1.822 121.835 120.300 -0.479 0.000 2.316 111 Y HA 0.241 4.792 4.550 0.001 0.000 0.331 111 Y C 0.493 176.307 175.900 -0.143 0.000 1.083 111 Y CA -0.701 57.271 58.100 -0.214 0.000 1.206 111 Y CB 0.306 38.788 38.460 0.036 0.000 1.195 111 Y HN 0.054 nan 8.280 nan 0.000 0.497 112 N N 3.861 122.127 118.700 -0.723 0.000 2.714 112 N HA -0.239 4.501 4.740 0.001 0.000 0.253 112 N C -0.641 174.682 175.510 -0.311 0.000 1.024 112 N CA 1.080 53.769 53.050 -0.603 0.000 0.726 112 N CB -1.086 36.886 38.487 -0.859 0.000 0.908 112 N HN 0.751 nan 8.380 nan 0.000 0.542 113 I N -3.588 116.829 120.570 -0.254 0.000 3.211 113 I HA 0.322 4.492 4.170 0.001 0.000 0.297 113 I C 0.711 176.746 176.117 -0.137 0.000 1.095 113 I CA -0.569 60.622 61.300 -0.181 0.000 1.239 113 I CB 0.509 38.398 38.000 -0.185 0.000 1.455 113 I HN 0.029 nan 8.210 nan 0.000 0.630 114 D N 2.606 122.942 120.400 -0.106 0.000 2.383 114 D HA 0.163 4.803 4.640 0.001 0.000 0.245 114 D C 0.911 177.163 176.300 -0.079 0.000 1.263 114 D CA 0.107 54.058 54.000 -0.081 0.000 0.936 114 D CB 0.436 41.197 40.800 -0.064 0.000 1.053 114 D HN 0.604 nan 8.370 nan 0.000 0.507 115 L N 2.785 123.960 121.223 -0.080 0.000 2.046 115 L HA -0.177 4.164 4.340 0.001 0.000 0.208 115 L C 2.497 179.330 176.870 -0.063 0.000 1.077 115 L CA 0.916 55.709 54.840 -0.078 0.000 0.747 115 L CB -0.326 41.686 42.059 -0.077 0.000 0.896 115 L HN 0.481 nan 8.230 nan 0.000 0.432 116 Q N 0.207 119.977 119.800 -0.051 0.000 2.096 116 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 116 Q C 2.244 178.222 176.000 -0.037 0.000 0.982 116 Q CA 1.988 57.767 55.803 -0.039 0.000 0.850 116 Q CB -0.071 28.648 28.738 -0.032 0.000 0.901 116 Q HN 0.522 nan 8.270 nan 0.000 0.422 117 A N 0.241 123.038 122.820 -0.040 0.000 1.970 117 A HA -0.050 4.270 4.320 0.001 0.000 0.216 117 A C 1.862 179.424 177.584 -0.036 0.000 1.170 117 A CA 1.082 53.098 52.037 -0.035 0.000 0.645 117 A CB -0.065 18.912 19.000 -0.037 0.000 0.816 117 A HN 0.306 nan 8.150 nan 0.000 0.447 118 R N -2.201 118.272 120.500 -0.046 0.000 2.373 118 R HA 0.150 4.490 4.340 0.001 0.000 0.221 118 R C 0.057 176.334 176.300 -0.039 0.000 0.893 118 R CA 0.416 56.490 56.100 -0.044 0.000 1.049 118 R CB 0.359 30.623 30.300 -0.059 0.000 1.119 118 R HN 0.468 nan 8.270 nan 0.000 0.535 119 c N 1.190 119.761 118.600 -0.049 0.000 2.638 119 c HA 0.370 4.941 4.570 0.001 0.000 0.282 119 c C 0.169 174.232 174.090 -0.044 0.000 1.473 119 c CA -1.026 55.269 56.329 -0.057 0.000 1.781 119 c CB -1.629 40.816 42.510 -0.108 0.000 2.780 119 c HN 0.355 nan 8.230 nan 0.000 0.531 120 N N 0.000 118.685 118.700 -0.025 0.000 1.763 120 N HA 0.000 4.741 4.740 0.001 0.000 0.220 120 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 120 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667