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 3csp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQFRVIGPGH PIRALVGDEA ELPcRISPGK NATGMEVGWY RSPFSRVVHL DATA SEQUENCE YRNGKDQDAE QAPEYRGRTE LLKESIGEGK VALRIQNVRF SDEGGYTcFF DATA SEQUENCE RDAEYQEEAA VELKVEDPFY W 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.894 3.960 -0.110 0.000 0.244 1 G C 0.000 174.676 174.900 -0.373 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 2 Q N -0.849 118.407 119.800 -0.906 0.000 2.653 2 Q HA 0.656 4.930 4.340 -0.110 0.000 0.212 2 Q C 0.508 176.323 176.000 -0.309 0.000 0.951 2 Q CA -0.195 55.192 55.803 -0.693 0.000 0.535 2 Q CB 0.161 28.314 28.738 -0.976 0.000 3.737 2 Q HN 0.703 nan 8.270 nan 0.000 0.401 3 F N 0.907 120.790 119.950 -0.111 0.000 2.368 3 F HA 0.617 5.076 4.527 -0.113 0.000 0.315 3 F C -0.161 175.735 175.800 0.160 0.000 1.145 3 F CA -1.117 56.909 58.000 0.044 0.000 1.095 3 F CB 0.346 39.348 39.000 0.004 0.000 1.286 3 F HN 0.277 nan 8.300 nan 0.000 0.530 4 R N 0.262 120.987 120.500 0.375 0.000 2.787 4 R HA 0.845 5.119 4.340 -0.110 0.000 0.271 4 R C -1.992 174.455 176.300 0.245 0.000 0.993 4 R CA -1.074 55.179 56.100 0.255 0.000 0.993 4 R CB 1.543 31.916 30.300 0.122 0.000 1.155 4 R HN 0.568 nan 8.270 nan 0.000 0.486 5 V N 3.385 123.399 119.914 0.167 0.000 2.459 5 V HA 0.492 4.546 4.120 -0.110 0.000 0.295 5 V C 0.027 176.138 176.094 0.028 0.000 1.029 5 V CA -0.623 61.710 62.300 0.056 0.000 0.874 5 V CB 1.218 33.139 31.823 0.163 0.000 0.985 5 V HN 0.782 nan 8.190 nan 0.000 0.438 6 I N 1.742 122.303 120.570 -0.014 0.000 2.934 6 I HA 1.052 5.156 4.170 -0.110 0.000 0.306 6 I C 0.095 176.214 176.117 0.004 0.000 1.110 6 I CA -0.636 60.664 61.300 -0.001 0.000 1.019 6 I CB 2.490 40.488 38.000 -0.004 0.000 1.227 6 I HN 0.630 nan 8.210 nan 0.000 0.434 7 G N 1.991 110.793 108.800 0.004 0.000 2.816 7 G HA2 0.753 4.647 3.960 -0.110 0.000 0.288 7 G HA3 0.753 4.647 3.960 -0.110 0.000 0.288 7 G C -2.875 172.010 174.900 -0.026 0.000 1.334 7 G CA -1.452 43.652 45.100 0.007 0.000 0.978 7 G HN 0.590 nan 8.290 nan 0.000 0.493 8 P HA 0.162 nan 4.420 nan 0.000 0.268 8 P C 0.709 177.911 177.300 -0.164 0.000 1.208 8 P CA 0.121 63.121 63.100 -0.166 0.000 0.777 8 P CB 1.072 32.516 31.700 -0.428 0.000 0.875 9 G N 0.328 109.093 108.800 -0.057 0.000 3.088 9 G HA2 0.062 3.956 3.960 -0.110 0.000 0.212 9 G HA3 0.062 3.956 3.960 -0.110 0.000 0.212 9 G C 0.314 175.238 174.900 0.040 0.000 1.173 9 G CA 0.077 45.181 45.100 0.007 0.000 0.779 9 G HN 0.799 nan 8.290 nan 0.000 0.540 10 H N -2.013 117.075 119.070 0.029 0.000 2.834 10 H HA 0.748 5.239 4.556 -0.108 0.000 0.369 10 H C -2.980 172.371 175.328 0.037 0.000 1.174 10 H CA -2.570 53.496 56.048 0.030 0.000 1.165 10 H CB 0.708 30.484 29.762 0.023 0.000 1.820 10 H HN -0.146 nan 8.280 nan 0.000 0.558 11 P HA 0.145 nan 4.420 nan 0.000 0.276 11 P C -0.374 177.017 177.300 0.153 0.000 1.244 11 P CA -0.572 62.578 63.100 0.084 0.000 0.801 11 P CB 0.769 32.532 31.700 0.105 0.000 1.006 12 I N 2.028 122.643 120.570 0.075 0.000 2.396 12 I HA 0.259 4.363 4.170 -0.110 0.000 0.292 12 I C 0.881 177.055 176.117 0.095 0.000 0.999 12 I CA -0.298 61.054 61.300 0.088 0.000 1.310 12 I CB 0.412 38.409 38.000 -0.006 0.000 1.404 12 I HN 0.292 nan 8.210 nan 0.000 0.496 13 R N 4.197 124.760 120.500 0.105 0.000 2.343 13 R HA 0.771 5.045 4.340 -0.110 0.000 0.320 13 R C -0.660 175.694 176.300 0.089 0.000 0.956 13 R CA -0.489 55.675 56.100 0.108 0.000 0.836 13 R CB 2.004 32.374 30.300 0.116 0.000 1.151 13 R HN 0.789 nan 8.270 nan 0.000 0.450 14 A N 3.635 126.507 122.820 0.086 0.000 2.479 14 A HA 0.733 4.987 4.320 -0.110 0.000 0.296 14 A C -1.095 176.518 177.584 0.049 0.000 1.121 14 A CA -0.807 51.260 52.037 0.050 0.000 0.743 14 A CB 1.298 20.303 19.000 0.009 0.000 1.323 14 A HN 0.571 nan 8.150 nan 0.000 0.415 15 L N 0.980 122.199 121.223 -0.005 0.000 2.329 15 L HA 0.448 4.722 4.340 -0.110 0.000 0.279 15 L C -0.357 176.425 176.870 -0.145 0.000 1.014 15 L CA -1.192 53.599 54.840 -0.082 0.000 0.814 15 L CB 1.767 43.760 42.059 -0.110 0.000 1.257 15 L HN 0.447 nan 8.230 nan 0.000 0.424 16 V N 2.691 122.457 119.914 -0.247 0.000 2.557 16 V HA 0.120 4.174 4.120 -0.110 0.000 0.301 16 V C 1.266 177.249 176.094 -0.184 0.000 1.026 16 V CA 1.758 63.890 62.300 -0.280 0.000 1.137 16 V CB 0.329 31.886 31.823 -0.444 0.000 0.917 16 V HN 1.156 nan 8.190 nan 0.000 0.484 17 G N 3.592 112.311 108.800 -0.135 0.000 2.241 17 G HA2 -0.190 3.704 3.960 -0.110 0.000 0.244 17 G HA3 -0.190 3.704 3.960 -0.110 0.000 0.244 17 G C 0.024 174.879 174.900 -0.076 0.000 0.998 17 G CA 0.209 45.250 45.100 -0.098 0.000 0.621 17 G HN 0.658 nan 8.290 nan 0.000 0.519 18 D N 0.565 120.918 120.400 -0.078 0.000 2.539 18 D HA 0.602 5.175 4.640 -0.110 0.000 0.280 18 D C 0.682 176.951 176.300 -0.051 0.000 1.208 18 D CA -0.358 53.607 54.000 -0.058 0.000 1.088 18 D CB 0.430 41.198 40.800 -0.053 0.000 1.149 18 D HN 0.485 nan 8.370 nan 0.000 0.596 19 E N -0.595 119.577 120.200 -0.047 0.000 2.227 19 E HA 0.689 4.973 4.350 -0.110 0.000 0.268 19 E C -0.997 175.565 176.600 -0.063 0.000 0.990 19 E CA -1.042 55.324 56.400 -0.056 0.000 0.856 19 E CB 1.852 31.517 29.700 -0.059 0.000 1.159 19 E HN 0.358 nan 8.360 nan 0.000 0.401 20 A N 1.911 124.676 122.820 -0.091 0.000 2.371 20 A HA 0.437 4.691 4.320 -0.110 0.000 0.311 20 A C -0.936 176.547 177.584 -0.168 0.000 1.068 20 A CA -0.658 51.313 52.037 -0.110 0.000 0.744 20 A CB 1.159 20.085 19.000 -0.123 0.000 1.239 20 A HN 0.610 nan 8.150 nan 0.000 0.435 21 E N 1.793 121.899 120.200 -0.156 0.000 2.155 21 E HA 0.437 4.721 4.350 -0.110 0.000 0.264 21 E C -1.329 175.139 176.600 -0.220 0.000 0.886 21 E CA -0.337 55.944 56.400 -0.197 0.000 0.752 21 E CB 1.732 31.356 29.700 -0.126 0.000 1.133 21 E HN 0.565 nan 8.360 nan 0.000 0.414 22 L N 6.110 127.109 121.223 -0.372 0.000 2.264 22 L HA 0.421 4.695 4.340 -0.110 0.000 0.287 22 L C -2.173 174.603 176.870 -0.157 0.000 1.039 22 L CA -1.876 52.754 54.840 -0.349 0.000 0.829 22 L CB 0.697 42.318 42.059 -0.731 0.000 1.211 22 L HN 0.249 nan 8.230 nan 0.000 0.427 23 P HA 0.342 nan 4.420 nan 0.000 0.285 23 P C -1.039 176.423 177.300 0.269 0.000 1.269 23 P CA -0.538 62.648 63.100 0.143 0.000 0.844 23 P CB 2.636 34.372 31.700 0.059 0.000 1.094 24 c N 2.681 121.436 118.600 0.260 0.000 3.241 24 c HA 0.753 5.257 4.570 -0.110 0.000 0.348 24 c C -1.320 172.902 174.090 0.220 0.000 1.180 24 c CA -0.316 56.144 56.329 0.218 0.000 1.273 24 c CB 1.233 43.856 42.510 0.189 0.000 1.620 24 c HN 0.961 nan 8.230 nan 0.000 0.510 25 R N 4.579 125.114 120.500 0.059 0.000 2.716 25 R HA 0.767 5.041 4.340 -0.110 0.000 0.271 25 R C -1.207 174.818 176.300 -0.458 0.000 1.028 25 R CA -0.811 55.196 56.100 -0.156 0.000 0.883 25 R CB 0.989 31.240 30.300 -0.082 0.000 1.250 25 R HN 0.903 nan 8.270 nan 0.000 0.465 26 I N -0.615 119.512 120.570 -0.738 0.000 2.488 26 I HA 0.583 4.687 4.170 -0.110 0.000 0.299 26 I C -0.445 175.490 176.117 -0.302 0.000 0.984 26 I CA -0.600 60.304 61.300 -0.661 0.000 1.250 26 I CB 1.938 39.292 38.000 -1.076 0.000 1.389 26 I HN 0.582 nan 8.210 nan 0.000 0.488 27 S N 5.265 120.885 115.700 -0.134 0.000 2.594 27 S HA 0.642 5.046 4.470 -0.110 0.000 0.296 27 S C -2.619 171.999 174.600 0.031 0.000 1.124 27 S CA -1.224 56.948 58.200 -0.046 0.000 1.011 27 S CB 1.574 64.761 63.200 -0.022 0.000 1.016 27 S HN 0.522 nan 8.310 nan 0.000 0.485 28 P HA 0.283 nan 4.420 nan 0.000 0.274 28 P C -0.045 177.217 177.300 -0.063 0.000 1.237 28 P CA -0.200 62.888 63.100 -0.020 0.000 0.793 28 P CB 0.377 32.073 31.700 -0.006 0.000 0.977 29 G N 1.538 110.294 108.800 -0.073 0.000 2.380 29 G HA2 0.407 4.301 3.960 -0.110 0.000 0.242 29 G HA3 0.407 4.301 3.960 -0.110 0.000 0.242 29 G C -0.476 174.374 174.900 -0.084 0.000 1.298 29 G CA -0.121 44.918 45.100 -0.102 0.000 0.878 29 G HN 0.630 nan 8.290 nan 0.000 0.542 30 K N 0.191 120.524 120.400 -0.111 0.000 2.571 30 K HA 0.332 4.586 4.320 -0.110 0.000 0.289 30 K C -0.884 175.675 176.600 -0.068 0.000 1.028 30 K CA -1.157 55.087 56.287 -0.070 0.000 0.895 30 K CB 0.798 33.266 32.500 -0.053 0.000 1.534 30 K HN 0.294 nan 8.250 nan 0.000 0.421 31 N N 0.189 118.874 118.700 -0.024 0.000 2.434 31 N HA 0.106 4.780 4.740 -0.110 0.000 0.268 31 N C -0.198 175.324 175.510 0.021 0.000 1.256 31 N CA 0.433 53.485 53.050 0.004 0.000 0.914 31 N CB 1.065 39.565 38.487 0.023 0.000 1.088 31 N HN 0.680 nan 8.380 nan 0.000 0.478 32 A N 2.695 125.545 122.820 0.050 0.000 2.431 32 A HA 0.106 4.360 4.320 -0.110 0.000 0.239 32 A C 1.582 179.273 177.584 0.178 0.000 1.230 32 A CA -0.074 52.041 52.037 0.131 0.000 0.928 32 A CB -0.221 18.926 19.000 0.244 0.000 1.006 32 A HN 0.666 nan 8.150 nan 0.000 0.520 33 T N -0.102 114.535 114.554 0.140 0.000 2.803 33 T HA -0.112 4.172 4.350 -0.110 0.000 0.269 33 T C 1.697 176.553 174.700 0.259 0.000 1.052 33 T CA 1.701 63.915 62.100 0.190 0.000 1.136 33 T CB -0.155 68.789 68.868 0.127 0.000 0.864 33 T HN 0.526 nan 8.240 nan 0.000 0.467 34 G N 0.024 108.928 108.800 0.173 0.000 3.042 34 G HA2 0.368 4.262 3.960 -0.110 0.000 0.212 34 G HA3 0.368 4.262 3.960 -0.110 0.000 0.212 34 G C 0.435 175.415 174.900 0.133 0.000 1.166 34 G CA -0.318 44.859 45.100 0.129 0.000 0.767 34 G HN 0.357 nan 8.290 nan 0.000 0.546 35 M N -0.015 119.704 119.600 0.198 0.000 2.245 35 M HA 0.323 4.737 4.480 -0.110 0.000 0.292 35 M C 0.056 176.461 176.300 0.174 0.000 1.176 35 M CA -0.442 54.981 55.300 0.205 0.000 1.035 35 M CB 1.284 34.048 32.600 0.273 0.000 1.440 35 M HN -0.013 nan 8.290 nan 0.000 0.494 36 E N 0.982 121.282 120.200 0.166 0.000 2.200 36 E HA 0.439 4.723 4.350 -0.110 0.000 0.283 36 E C -1.828 174.783 176.600 0.018 0.000 1.015 36 E CA -0.500 55.972 56.400 0.121 0.000 0.819 36 E CB 1.010 30.833 29.700 0.204 0.000 1.081 36 E HN 0.413 nan 8.360 nan 0.000 0.397 37 V N 3.726 123.566 119.914 -0.122 0.000 2.531 37 V HA 0.695 4.749 4.120 -0.110 0.000 0.301 37 V C 0.259 175.950 176.094 -0.673 0.000 1.034 37 V CA -0.529 61.427 62.300 -0.574 0.000 0.865 37 V CB 1.641 33.142 31.823 -0.537 0.000 0.995 37 V HN 0.781 nan 8.190 nan 0.000 0.424 38 G N 2.615 110.520 108.800 -1.493 0.000 2.619 38 G HA2 0.705 4.599 3.960 -0.110 0.000 0.296 38 G HA3 0.705 4.599 3.960 -0.110 0.000 0.296 38 G C -2.388 172.054 174.900 -0.764 0.000 1.334 38 G CA -0.615 43.840 45.100 -1.076 0.000 0.934 38 G HN 0.522 nan 8.290 nan 0.000 0.476 39 W N 0.674 121.923 121.300 -0.085 0.000 2.781 39 W HA 0.588 5.183 4.660 -0.109 0.000 0.333 39 W C -0.826 175.832 176.519 0.231 0.000 1.047 39 W CA -0.750 56.623 57.345 0.046 0.000 1.236 39 W CB 1.702 31.154 29.460 -0.015 0.000 1.394 39 W HN 0.682 nan 8.180 nan 0.000 0.466 40 Y N 0.421 120.924 120.300 0.338 0.000 2.524 40 Y HA 0.819 5.357 4.550 -0.021 0.000 0.344 40 Y C -0.206 175.790 175.900 0.161 0.000 1.012 40 Y CA -1.829 56.412 58.100 0.235 0.000 1.068 40 Y CB 1.044 39.623 38.460 0.199 0.000 1.249 40 Y HN 0.172 nan 8.280 nan 0.000 0.468 41 R N 1.536 122.189 120.500 0.256 0.000 2.312 41 R HA 0.471 4.745 4.340 -0.110 0.000 0.311 41 R C -0.910 175.412 176.300 0.037 0.000 1.004 41 R CA -0.721 55.371 56.100 -0.013 0.000 0.902 41 R CB 1.270 31.615 30.300 0.074 0.000 1.073 41 R HN 0.936 nan 8.270 nan 0.000 0.457 42 S N 4.869 120.496 115.700 -0.122 0.000 2.601 42 S HA 0.313 4.717 4.470 -0.110 0.000 0.271 42 S C -1.556 172.948 174.600 -0.160 0.000 1.305 42 S CA -0.864 57.281 58.200 -0.092 0.000 1.022 42 S CB 1.214 64.346 63.200 -0.113 0.000 0.940 42 S HN 0.539 nan 8.310 nan 0.000 0.525 43 P HA 0.296 nan 4.420 nan 0.000 0.275 43 P C -0.114 176.975 177.300 -0.353 0.000 1.310 43 P CA 0.153 63.033 63.100 -0.365 0.000 0.904 43 P CB 0.152 31.553 31.700 -0.498 0.000 1.381 44 F N 0.157 120.142 119.950 0.059 0.000 2.695 44 F HA 0.239 4.690 4.527 -0.128 0.000 0.303 44 F C 1.044 176.878 175.800 0.057 0.000 1.091 44 F CA -0.138 57.891 58.000 0.049 0.000 1.300 44 F CB -0.586 38.440 39.000 0.043 0.000 1.071 44 F HN -0.222 nan 8.300 nan 0.000 0.578 45 S N 0.273 116.109 115.700 0.225 0.000 3.587 45 S HA -0.242 4.162 4.470 -0.110 0.000 0.337 45 S C 0.570 175.282 174.600 0.187 0.000 1.119 45 S CA 0.150 58.474 58.200 0.207 0.000 0.976 45 S CB -1.485 61.677 63.200 -0.064 0.000 0.922 45 S HN 0.442 nan 8.310 nan 0.000 0.503 46 R N 0.369 121.023 120.500 0.257 0.000 2.643 46 R HA 0.300 4.574 4.340 -0.110 0.000 0.270 46 R C 0.306 176.773 176.300 0.278 0.000 1.061 46 R CA -0.215 56.033 56.100 0.247 0.000 1.107 46 R CB 0.416 30.891 30.300 0.291 0.000 0.999 46 R HN 0.154 nan 8.270 nan 0.000 0.460 47 V N 3.985 124.047 119.914 0.246 0.000 2.427 47 V HA -0.014 4.040 4.120 -0.110 0.000 0.268 47 V C 1.251 177.475 176.094 0.216 0.000 1.046 47 V CA -0.006 62.445 62.300 0.252 0.000 0.970 47 V CB 1.278 33.222 31.823 0.202 0.000 1.001 47 V HN 0.672 nan 8.190 nan 0.000 0.476 48 V N 3.769 123.743 119.914 0.101 0.000 2.535 48 V HA 0.061 4.114 4.120 -0.110 0.000 0.246 48 V C 0.596 176.699 176.094 0.014 0.000 1.045 48 V CA 1.218 63.339 62.300 -0.298 0.000 1.058 48 V CB -0.555 31.054 31.823 -0.358 0.000 0.689 48 V HN 1.020 nan 8.190 nan 0.000 0.461 49 H N -1.627 117.490 119.070 0.078 0.000 3.121 49 H HA 0.588 5.077 4.556 -0.111 0.000 0.337 49 H C -1.865 173.548 175.328 0.142 0.000 1.198 49 H CA -0.697 55.407 56.048 0.093 0.000 1.274 49 H CB 1.650 31.422 29.762 0.017 0.000 1.954 49 H HN 0.060 nan 8.280 nan 0.000 0.531 50 L N 5.117 126.304 121.223 -0.059 0.000 2.438 50 L HA 0.427 4.701 4.340 -0.110 0.000 0.270 50 L C -2.084 174.840 176.870 0.091 0.000 0.972 50 L CA -0.627 54.256 54.840 0.072 0.000 0.831 50 L CB 1.267 43.366 42.059 0.068 0.000 1.273 50 L HN 0.660 nan 8.230 nan 0.000 0.405 51 Y N 5.549 125.870 120.300 0.035 0.000 2.364 51 Y HA 0.825 5.307 4.550 -0.112 0.000 0.340 51 Y C -0.793 175.111 175.900 0.006 0.000 0.975 51 Y CA -0.485 57.639 58.100 0.040 0.000 1.089 51 Y CB 1.047 39.543 38.460 0.059 0.000 1.192 51 Y HN 0.756 nan 8.280 nan 0.000 0.454 52 R N 4.358 124.538 120.500 -0.533 0.000 2.634 52 R HA 0.227 4.501 4.340 -0.110 0.000 0.263 52 R C -1.086 174.965 176.300 -0.416 0.000 1.060 52 R CA -0.501 55.368 56.100 -0.384 0.000 0.898 52 R CB 1.089 31.315 30.300 -0.123 0.000 1.253 52 R HN 1.021 nan 8.270 nan 0.000 0.461 53 N N 1.546 120.070 118.700 -0.294 0.000 2.714 53 N HA -0.240 4.434 4.740 -0.110 0.000 0.252 53 N C 0.499 175.870 175.510 -0.233 0.000 1.014 53 N CA 0.938 53.875 53.050 -0.189 0.000 0.735 53 N CB -0.703 37.720 38.487 -0.106 0.000 0.924 53 N HN 1.013 nan 8.380 nan 0.000 0.540 54 G N -0.948 107.615 108.800 -0.395 0.000 2.166 54 G HA2 -0.379 3.515 3.960 -0.110 0.000 0.260 54 G HA3 -0.379 3.515 3.960 -0.110 0.000 0.260 54 G C -0.097 174.730 174.900 -0.122 0.000 0.986 54 G CA 1.152 46.126 45.100 -0.210 0.000 0.683 54 G HN 0.540 nan 8.290 nan 0.000 0.527 55 K N 0.129 120.341 120.400 -0.314 0.000 2.426 55 K HA 0.401 4.655 4.320 -0.110 0.000 0.251 55 K C -1.205 175.405 176.600 0.016 0.000 0.941 55 K CA -1.134 55.127 56.287 -0.044 0.000 0.808 55 K CB 1.614 34.090 32.500 -0.039 0.000 1.265 55 K HN 0.015 nan 8.250 nan 0.000 0.432 56 D N 2.500 123.012 120.400 0.185 0.000 2.389 56 D HA 0.016 4.590 4.640 -0.110 0.000 0.247 56 D C -0.149 176.152 176.300 0.002 0.000 1.128 56 D CA 0.199 54.301 54.000 0.171 0.000 0.884 56 D CB 0.918 41.841 40.800 0.205 0.000 1.194 56 D HN 0.173 nan 8.370 nan 0.000 0.441 57 Q N 2.322 122.079 119.800 -0.071 0.000 2.655 57 Q HA 0.096 4.370 4.340 -0.110 0.000 0.228 57 Q C 0.146 176.097 176.000 -0.081 0.000 1.186 57 Q CA -0.389 55.377 55.803 -0.062 0.000 1.004 57 Q CB 0.869 29.581 28.738 -0.044 0.000 1.242 57 Q HN 0.300 nan 8.270 nan 0.000 0.558 58 D N 1.732 122.096 120.400 -0.059 0.000 2.149 58 D HA -0.198 4.376 4.640 -0.110 0.000 0.194 58 D C 1.480 177.771 176.300 -0.015 0.000 1.001 58 D CA 1.722 55.698 54.000 -0.040 0.000 0.849 58 D CB 0.168 40.963 40.800 -0.008 0.000 0.939 58 D HN 0.544 nan 8.370 nan 0.000 0.449 59 A N 0.457 123.272 122.820 -0.008 0.000 2.121 59 A HA -0.143 4.111 4.320 -0.110 0.000 0.218 59 A C 1.775 179.366 177.584 0.012 0.000 1.154 59 A CA 1.021 53.060 52.037 0.004 0.000 0.679 59 A CB -0.293 18.708 19.000 0.002 0.000 0.795 59 A HN 0.237 nan 8.150 nan 0.000 0.458 60 E N -0.177 120.027 120.200 0.007 0.000 2.474 60 E HA 0.002 4.286 4.350 -0.110 0.000 0.195 60 E C 0.483 177.114 176.600 0.051 0.000 1.039 60 E CA -0.153 56.263 56.400 0.026 0.000 0.881 60 E CB 0.116 29.831 29.700 0.026 0.000 0.970 60 E HN 0.910 nan 8.360 nan 0.000 0.486 61 Q N 0.545 120.373 119.800 0.047 0.000 2.221 61 Q HA 0.572 4.846 4.340 -0.110 0.000 0.242 61 Q C -0.235 175.852 176.000 0.144 0.000 0.940 61 Q CA -0.739 55.128 55.803 0.106 0.000 0.896 61 Q CB 1.122 29.916 28.738 0.094 0.000 1.226 61 Q HN -0.084 nan 8.270 nan 0.000 0.463 62 A N 2.505 125.463 122.820 0.229 0.000 2.520 62 A HA 0.157 4.411 4.320 -0.110 0.000 0.235 62 A C -1.619 176.044 177.584 0.132 0.000 1.065 62 A CA -1.064 51.089 52.037 0.193 0.000 0.764 62 A CB -0.356 18.808 19.000 0.274 0.000 1.002 62 A HN 0.769 nan 8.150 nan 0.000 0.502 63 P HA -0.246 nan 4.420 nan 0.000 0.216 63 P C 1.314 178.588 177.300 -0.043 0.000 1.154 63 P CA 1.745 64.850 63.100 0.009 0.000 0.865 63 P CB 0.055 31.751 31.700 -0.008 0.000 0.789 64 E N -1.142 118.973 120.200 -0.140 0.000 2.333 64 E HA -0.201 4.083 4.350 -0.110 0.000 0.198 64 E C 0.884 177.229 176.600 -0.424 0.000 1.007 64 E CA 1.346 57.566 56.400 -0.300 0.000 0.845 64 E CB -0.954 28.498 29.700 -0.413 0.000 0.766 64 E HN 0.363 nan 8.360 nan 0.000 0.507 65 Y N 1.034 121.370 120.300 0.061 0.000 2.462 65 Y HA 0.230 4.712 4.550 -0.113 0.000 0.261 65 Y C 0.761 176.693 175.900 0.053 0.000 1.146 65 Y CA -0.470 57.671 58.100 0.068 0.000 1.283 65 Y CB 0.269 38.789 38.460 0.099 0.000 1.090 65 Y HN -0.201 nan 8.280 nan 0.000 0.526 66 R N 0.896 121.466 120.500 0.116 0.000 2.502 66 R HA 0.094 4.368 4.340 -0.110 0.000 0.292 66 R C 1.366 177.705 176.300 0.066 0.000 0.998 66 R CA 0.940 57.088 56.100 0.080 0.000 1.056 66 R CB -0.466 29.859 30.300 0.041 0.000 0.939 66 R HN 0.611 nan 8.270 nan 0.000 0.411 67 G N 2.897 111.739 108.800 0.070 0.000 2.184 67 G HA2 -0.376 3.518 3.960 -0.110 0.000 0.264 67 G HA3 -0.376 3.518 3.960 -0.110 0.000 0.264 67 G C 0.882 175.817 174.900 0.058 0.000 0.975 67 G CA 0.580 45.712 45.100 0.053 0.000 0.642 67 G HN 0.612 nan 8.290 nan 0.000 0.536 68 R N 0.181 120.736 120.500 0.091 0.000 2.365 68 R HA 0.254 4.528 4.340 -0.110 0.000 0.223 68 R C 0.747 177.105 176.300 0.096 0.000 0.899 68 R CA 0.998 57.154 56.100 0.092 0.000 1.059 68 R CB 0.666 31.044 30.300 0.131 0.000 1.086 68 R HN 0.570 nan 8.270 nan 0.000 0.522 69 T N -1.312 113.314 114.554 0.120 0.000 2.906 69 T HA 0.532 4.816 4.350 -0.110 0.000 0.295 69 T C -0.696 174.043 174.700 0.064 0.000 1.061 69 T CA -0.926 61.221 62.100 0.078 0.000 1.000 69 T CB 2.957 71.927 68.868 0.170 0.000 1.103 69 T HN -0.229 nan 8.240 nan 0.000 0.486 70 E N 0.829 120.957 120.200 -0.120 0.000 2.356 70 E HA 0.492 4.776 4.350 -0.110 0.000 0.275 70 E C -1.661 174.673 176.600 -0.443 0.000 0.904 70 E CA -0.821 55.481 56.400 -0.163 0.000 0.757 70 E CB 2.831 32.475 29.700 -0.093 0.000 1.232 70 E HN 0.644 nan 8.360 nan 0.000 0.442 71 L N 2.509 123.447 121.223 -0.476 0.000 2.280 71 L HA 0.381 4.655 4.340 -0.110 0.000 0.287 71 L C -1.029 175.680 176.870 -0.268 0.000 1.023 71 L CA -0.365 54.189 54.840 -0.477 0.000 0.819 71 L CB 0.610 42.385 42.059 -0.473 0.000 1.212 71 L HN 0.422 nan 8.230 nan 0.000 0.420 72 L N 5.951 127.040 121.223 -0.223 0.000 2.361 72 L HA 0.277 4.551 4.340 -0.110 0.000 0.278 72 L C 0.782 177.564 176.870 -0.148 0.000 1.113 72 L CA -0.031 54.718 54.840 -0.152 0.000 0.849 72 L CB 0.400 42.386 42.059 -0.122 0.000 1.155 72 L HN 0.684 nan 8.230 nan 0.000 0.452 73 K N 1.731 122.050 120.400 -0.135 0.000 2.373 73 K HA 0.014 4.268 4.320 -0.110 0.000 0.202 73 K C 1.365 177.920 176.600 -0.076 0.000 1.025 73 K CA -0.117 56.086 56.287 -0.140 0.000 1.115 73 K CB 0.481 32.878 32.500 -0.172 0.000 0.858 73 K HN 0.558 nan 8.250 nan 0.000 0.525 74 E N 1.088 121.254 120.200 -0.057 0.000 2.147 74 E HA -0.198 4.086 4.350 -0.110 0.000 0.199 74 E C 0.562 177.147 176.600 -0.026 0.000 1.005 74 E CA 1.391 57.770 56.400 -0.035 0.000 0.810 74 E CB 0.131 29.812 29.700 -0.031 0.000 0.736 74 E HN 0.055 nan 8.360 nan 0.000 0.460 75 S N -0.378 115.306 115.700 -0.026 0.000 2.602 75 S HA 0.201 4.605 4.470 -0.110 0.000 0.240 75 S C 1.130 175.725 174.600 -0.008 0.000 0.992 75 S CA -0.431 57.761 58.200 -0.014 0.000 0.971 75 S CB 0.249 63.444 63.200 -0.008 0.000 0.855 75 S HN 0.305 nan 8.310 nan 0.000 0.481 76 I N 1.934 122.493 120.570 -0.018 0.000 2.454 76 I HA -0.111 3.993 4.170 -0.110 0.000 0.254 76 I C 2.132 178.260 176.117 0.017 0.000 1.156 76 I CA 0.900 62.200 61.300 -0.000 0.000 1.433 76 I CB -0.175 37.788 38.000 -0.061 0.000 1.082 76 I HN 0.445 nan 8.210 nan 0.000 0.432 77 G N -0.153 108.652 108.800 0.007 0.000 2.509 77 G HA2 -0.180 3.714 3.960 -0.110 0.000 0.218 77 G HA3 -0.180 3.714 3.960 -0.110 0.000 0.218 77 G C 1.258 176.156 174.900 -0.002 0.000 1.124 77 G CA 0.387 45.494 45.100 0.011 0.000 0.776 77 G HN 0.509 nan 8.290 nan 0.000 0.547 78 E N -0.806 119.387 120.200 -0.011 0.000 2.538 78 E HA 0.319 4.603 4.350 -0.110 0.000 0.207 78 E C 1.439 178.007 176.600 -0.054 0.000 1.002 78 E CA 0.136 56.520 56.400 -0.027 0.000 0.952 78 E CB 0.541 30.228 29.700 -0.021 0.000 1.031 78 E HN 0.315 nan 8.360 nan 0.000 0.476 79 G N 2.548 111.320 108.800 -0.047 0.000 2.141 79 G HA2 -0.295 3.599 3.960 -0.110 0.000 0.242 79 G HA3 -0.295 3.599 3.960 -0.110 0.000 0.242 79 G C 0.136 174.997 174.900 -0.066 0.000 0.982 79 G CA 0.339 45.373 45.100 -0.110 0.000 0.662 79 G HN 0.170 nan 8.290 nan 0.000 0.527 80 K N 0.189 120.603 120.400 0.023 0.000 2.270 80 K HA 0.733 4.987 4.320 -0.110 0.000 0.255 80 K C 0.180 176.845 176.600 0.108 0.000 0.936 80 K CA -0.304 56.026 56.287 0.072 0.000 0.809 80 K CB 2.330 34.843 32.500 0.021 0.000 1.131 80 K HN 0.705 nan 8.250 nan 0.000 0.427 81 V N -0.747 119.267 119.914 0.167 0.000 3.141 81 V HA 0.973 5.027 4.120 -0.110 0.000 0.312 81 V C -1.387 174.764 176.094 0.096 0.000 1.157 81 V CA -0.955 61.393 62.300 0.080 0.000 1.041 81 V CB 1.634 33.477 31.823 0.033 0.000 1.071 81 V HN 0.874 nan 8.190 nan 0.000 0.441 82 A N 2.176 124.993 122.820 -0.005 0.000 2.427 82 A HA 0.795 5.049 4.320 -0.110 0.000 0.298 82 A C -1.286 176.137 177.584 -0.268 0.000 1.036 82 A CA -0.557 51.436 52.037 -0.073 0.000 0.701 82 A CB 1.593 20.538 19.000 -0.091 0.000 1.250 82 A HN 1.809 nan 8.150 nan 0.000 0.412 83 L N 2.132 123.015 121.223 -0.567 0.000 2.265 83 L HA 0.614 4.888 4.340 -0.110 0.000 0.288 83 L C 0.335 176.849 176.870 -0.592 0.000 1.058 83 L CA 0.013 54.333 54.840 -0.866 0.000 0.809 83 L CB 0.706 41.691 42.059 -1.791 0.000 1.179 83 L HN 0.710 nan 8.230 nan 0.000 0.429 84 R N 5.957 126.202 120.500 -0.425 0.000 2.295 84 R HA 0.565 4.839 4.340 -0.110 0.000 0.324 84 R C -1.238 174.918 176.300 -0.240 0.000 0.968 84 R CA -0.531 55.399 56.100 -0.283 0.000 0.837 84 R CB 0.643 30.828 30.300 -0.193 0.000 1.133 84 R HN 0.790 nan 8.270 nan 0.000 0.450 85 I N 4.281 124.726 120.570 -0.208 0.000 2.354 85 I HA 0.218 4.322 4.170 -0.110 0.000 0.292 85 I C 0.082 176.161 176.117 -0.063 0.000 0.989 85 I CA -0.678 60.553 61.300 -0.114 0.000 1.188 85 I CB 1.999 39.933 38.000 -0.110 0.000 1.342 85 I HN 0.510 nan 8.210 nan 0.000 0.457 86 Q N 3.637 123.424 119.800 -0.022 0.000 2.205 86 Q HA 0.267 4.541 4.340 -0.110 0.000 0.249 86 Q C 0.160 176.155 176.000 -0.009 0.000 0.948 86 Q CA -0.757 55.034 55.803 -0.021 0.000 0.895 86 Q CB 0.790 29.519 28.738 -0.014 0.000 1.249 86 Q HN 0.552 nan 8.270 nan 0.000 0.458 87 N N 0.111 118.797 118.700 -0.023 0.000 2.688 87 N HA -0.173 4.501 4.740 -0.110 0.000 0.258 87 N C -1.344 174.151 175.510 -0.024 0.000 1.016 87 N CA 0.157 53.190 53.050 -0.028 0.000 0.747 87 N CB -0.881 37.594 38.487 -0.020 0.000 0.895 87 N HN 0.364 nan 8.380 nan 0.000 0.543 88 V N 1.692 121.586 119.914 -0.034 0.000 2.788 88 V HA 0.093 4.147 4.120 -0.110 0.000 0.307 88 V C 1.233 177.294 176.094 -0.055 0.000 1.069 88 V CA 0.728 63.013 62.300 -0.026 0.000 1.173 88 V CB 0.644 32.444 31.823 -0.039 0.000 0.925 88 V HN 0.531 nan 8.190 nan 0.000 0.492 89 R N 3.030 123.520 120.500 -0.017 0.000 2.888 89 R HA 0.422 4.696 4.340 -0.110 0.000 0.264 89 R C 0.171 176.496 176.300 0.042 0.000 1.045 89 R CA -0.708 55.364 56.100 -0.046 0.000 0.962 89 R CB 0.610 30.918 30.300 0.013 0.000 1.210 89 R HN 0.289 nan 8.270 nan 0.000 0.479 90 F N 1.157 121.136 119.950 0.048 0.000 2.202 90 F HA -0.179 4.281 4.527 -0.111 0.000 0.301 90 F C 2.567 178.405 175.800 0.064 0.000 1.082 90 F CA 2.262 60.294 58.000 0.054 0.000 1.313 90 F CB -0.354 38.669 39.000 0.038 0.000 1.024 90 F HN 0.714 nan 8.300 nan 0.000 0.495 91 S N -1.080 114.768 115.700 0.247 0.000 2.500 91 S HA -0.149 4.255 4.470 -0.110 0.000 0.239 91 S C 1.414 176.121 174.600 0.179 0.000 0.989 91 S CA 1.217 59.520 58.200 0.173 0.000 0.951 91 S CB -0.460 62.815 63.200 0.124 0.000 0.759 91 S HN 0.332 nan 8.310 nan 0.000 0.523 92 D N 2.219 122.744 120.400 0.209 0.000 2.347 92 D HA 0.007 4.581 4.640 -0.110 0.000 0.215 92 D C 0.904 177.384 176.300 0.300 0.000 0.976 92 D CA 0.307 54.471 54.000 0.273 0.000 0.884 92 D CB -0.223 40.730 40.800 0.256 0.000 0.915 92 D HN 0.855 nan 8.370 nan 0.000 0.526 93 E N 0.630 120.974 120.200 0.241 0.000 2.436 93 E HA 0.296 4.580 4.350 -0.110 0.000 0.262 93 E C 0.782 177.490 176.600 0.180 0.000 1.063 93 E CA -0.030 56.504 56.400 0.223 0.000 0.944 93 E CB 0.855 30.672 29.700 0.194 0.000 0.950 93 E HN 0.058 nan 8.360 nan 0.000 0.444 94 G N 1.027 109.939 108.800 0.186 0.000 2.352 94 G HA2 0.184 4.078 3.960 -0.110 0.000 0.324 94 G HA3 0.184 4.078 3.960 -0.110 0.000 0.324 94 G C -0.208 174.777 174.900 0.143 0.000 1.249 94 G CA -0.567 44.597 45.100 0.108 0.000 1.053 94 G HN 0.903 nan 8.290 nan 0.000 0.492 95 G N -1.127 107.677 108.800 0.006 0.000 2.400 95 G HA2 0.697 4.591 3.960 -0.110 0.000 0.301 95 G HA3 0.697 4.591 3.960 -0.110 0.000 0.301 95 G C -1.199 173.620 174.900 -0.136 0.000 1.154 95 G CA -0.263 44.858 45.100 0.034 0.000 0.852 95 G HN 0.750 nan 8.290 nan 0.000 0.511 96 Y N -0.792 119.528 120.300 0.034 0.000 2.581 96 Y HA 0.604 5.089 4.550 -0.108 0.000 0.345 96 Y C 0.385 176.241 175.900 -0.074 0.000 1.036 96 Y CA -0.741 57.388 58.100 0.049 0.000 1.042 96 Y CB 2.775 41.355 38.460 0.201 0.000 1.289 96 Y HN 0.494 nan 8.280 nan 0.000 0.471 97 T N 1.388 115.852 114.554 -0.150 0.000 2.848 97 T HA 0.392 4.676 4.350 -0.110 0.000 0.285 97 T C -1.283 173.119 174.700 -0.497 0.000 0.995 97 T CA -0.538 61.284 62.100 -0.463 0.000 0.970 97 T CB 0.927 69.119 68.868 -1.126 0.000 0.976 97 T HN 0.783 nan 8.240 nan 0.000 0.441 98 c N 5.736 123.990 118.600 -0.576 0.000 2.376 98 c HA 0.952 5.456 4.570 -0.110 0.000 0.335 98 c C -0.980 172.916 174.090 -0.323 0.000 1.229 98 c CA -0.965 54.769 56.329 -0.991 0.000 1.867 98 c CB -1.211 40.421 42.510 -1.463 0.000 2.319 98 c HN 0.845 nan 8.230 nan 0.000 0.515 99 F N 3.325 123.042 119.950 -0.388 0.000 2.578 99 F HA 0.846 5.329 4.527 -0.074 0.000 0.311 99 F C -1.804 173.959 175.800 -0.063 0.000 1.094 99 F CA -1.675 56.283 58.000 -0.070 0.000 0.923 99 F CB 0.832 39.850 39.000 0.031 0.000 1.230 99 F HN 0.451 nan 8.300 nan 0.000 0.450 100 F N 2.912 123.025 119.950 0.272 0.000 2.493 100 F HA 0.628 5.088 4.527 -0.111 0.000 0.329 100 F C -0.119 175.966 175.800 0.475 0.000 1.126 100 F CA -0.675 57.466 58.000 0.235 0.000 0.937 100 F CB 2.089 41.136 39.000 0.077 0.000 1.146 100 F HN 0.680 nan 8.300 nan 0.000 0.442 101 R N 2.478 123.330 120.500 0.587 0.000 2.480 101 R HA 0.377 4.651 4.340 -0.110 0.000 0.306 101 R C -1.939 174.617 176.300 0.426 0.000 0.958 101 R CA -0.543 55.842 56.100 0.475 0.000 0.861 101 R CB 1.313 31.839 30.300 0.376 0.000 1.171 101 R HN 0.611 nan 8.270 nan 0.000 0.445 102 D N 3.773 124.448 120.400 0.458 0.000 2.454 102 D HA 0.452 5.026 4.640 -0.110 0.000 0.247 102 D C 0.304 176.761 176.300 0.262 0.000 1.129 102 D CA 0.691 54.915 54.000 0.374 0.000 0.877 102 D CB 1.471 42.575 40.800 0.507 0.000 1.082 102 D HN 0.857 nan 8.370 nan 0.000 0.537 103 A N 4.171 127.101 122.820 0.183 0.000 5.369 103 A HA -0.271 3.983 4.320 -0.110 0.000 0.298 103 A C 1.325 178.982 177.584 0.120 0.000 2.000 103 A CA 1.323 53.437 52.037 0.129 0.000 0.716 103 A CB -1.295 17.773 19.000 0.112 0.000 1.248 103 A HN 0.622 nan 8.150 nan 0.000 0.365 104 E N -0.390 119.875 120.200 0.108 0.000 2.489 104 E HA 0.081 4.365 4.350 -0.110 0.000 0.193 104 E C 0.445 177.104 176.600 0.098 0.000 1.057 104 E CA 0.837 57.285 56.400 0.081 0.000 0.866 104 E CB -0.049 29.686 29.700 0.059 0.000 0.916 104 E HN 0.720 nan 8.360 nan 0.000 0.500 105 Y N 1.980 122.281 120.300 0.002 0.000 2.320 105 Y HA 0.321 4.810 4.550 -0.100 0.000 0.334 105 Y C -0.213 175.681 175.900 -0.009 0.000 1.055 105 Y CA -0.463 57.602 58.100 -0.059 0.000 1.143 105 Y CB 0.957 39.328 38.460 -0.148 0.000 1.193 105 Y HN -0.080 nan 8.280 nan 0.000 0.477 106 Q N 4.394 123.844 119.800 -0.585 0.000 2.377 106 Q HA 0.431 4.705 4.340 -0.110 0.000 0.279 106 Q C -1.832 173.912 176.000 -0.428 0.000 1.049 106 Q CA -0.797 54.842 55.803 -0.274 0.000 0.825 106 Q CB 1.967 30.643 28.738 -0.103 0.000 1.401 106 Q HN 0.658 nan 8.270 nan 0.000 0.404 107 E N 1.305 121.480 120.200 -0.042 0.000 2.429 107 E HA 0.399 4.683 4.350 -0.110 0.000 0.276 107 E C -1.547 175.167 176.600 0.189 0.000 0.953 107 E CA -0.360 56.046 56.400 0.009 0.000 0.787 107 E CB 2.241 31.976 29.700 0.058 0.000 1.307 107 E HN 0.773 nan 8.360 nan 0.000 0.458 108 E N -0.460 119.812 120.200 0.121 0.000 2.446 108 E HA 0.876 5.160 4.350 -0.110 0.000 0.276 108 E C -1.402 175.228 176.600 0.051 0.000 0.969 108 E CA -1.219 55.253 56.400 0.120 0.000 0.800 108 E CB 1.970 31.735 29.700 0.109 0.000 1.341 108 E HN 0.371 nan 8.360 nan 0.000 0.460 109 A N 0.338 123.153 122.820 -0.009 0.000 2.572 109 A HA 0.777 5.031 4.320 -0.110 0.000 0.295 109 A C -1.296 176.249 177.584 -0.066 0.000 1.072 109 A CA -0.359 51.663 52.037 -0.025 0.000 0.691 109 A CB 1.748 20.741 19.000 -0.013 0.000 1.291 109 A HN 0.806 nan 8.150 nan 0.000 0.404 110 A N 0.664 123.467 122.820 -0.029 0.000 2.301 110 A HA 0.712 4.966 4.320 -0.110 0.000 0.312 110 A C -0.558 177.045 177.584 0.031 0.000 1.182 110 A CA -0.388 51.641 52.037 -0.013 0.000 0.826 110 A CB 0.617 19.616 19.000 -0.002 0.000 1.134 110 A HN 1.425 nan 8.150 nan 0.000 0.501 111 V N 2.449 122.423 119.914 0.100 0.000 2.709 111 V HA 0.463 4.517 4.120 -0.110 0.000 0.308 111 V C -0.596 175.604 176.094 0.178 0.000 1.062 111 V CA -0.731 61.650 62.300 0.135 0.000 0.901 111 V CB 1.935 33.904 31.823 0.243 0.000 1.003 111 V HN 0.949 nan 8.190 nan 0.000 0.425 112 E N 2.744 123.014 120.200 0.117 0.000 2.212 112 E HA 0.587 4.870 4.350 -0.110 0.000 0.268 112 E C -1.446 175.230 176.600 0.126 0.000 0.902 112 E CA -0.807 55.682 56.400 0.148 0.000 0.779 112 E CB 2.915 32.673 29.700 0.096 0.000 1.172 112 E HN 0.461 nan 8.360 nan 0.000 0.409 113 L N 2.321 123.655 121.223 0.185 0.000 2.333 113 L HA 0.402 4.676 4.340 -0.110 0.000 0.280 113 L C -0.847 176.114 176.870 0.153 0.000 1.004 113 L CA -0.298 54.622 54.840 0.133 0.000 0.820 113 L CB 1.093 43.236 42.059 0.140 0.000 1.247 113 L HN 0.283 nan 8.230 nan 0.000 0.416 114 K N 4.076 124.554 120.400 0.131 0.000 2.221 114 K HA 0.759 5.013 4.320 -0.110 0.000 0.258 114 K C -1.438 175.264 176.600 0.171 0.000 0.944 114 K CA -0.823 55.555 56.287 0.151 0.000 0.823 114 K CB 2.406 34.988 32.500 0.136 0.000 1.113 114 K HN 0.406 nan 8.250 nan 0.000 0.431 115 V N 2.362 122.414 119.914 0.230 0.000 2.735 115 V HA 0.386 4.440 4.120 -0.110 0.000 0.310 115 V C -0.651 175.664 176.094 0.368 0.000 1.061 115 V CA -0.841 61.604 62.300 0.241 0.000 0.913 115 V CB 2.001 33.969 31.823 0.242 0.000 1.005 115 V HN 0.778 nan 8.190 nan 0.000 0.428 116 E N 1.472 121.815 120.200 0.238 0.000 2.340 116 E HA 0.350 4.634 4.350 -0.110 0.000 0.273 116 E C -1.637 174.948 176.600 -0.026 0.000 0.891 116 E CA -0.810 55.779 56.400 0.316 0.000 0.757 116 E CB 2.669 32.646 29.700 0.462 0.000 1.231 116 E HN 0.634 nan 8.360 nan 0.000 0.439 117 D N 3.146 123.553 120.400 0.012 0.000 2.396 117 D HA 0.135 4.709 4.640 -0.110 0.000 0.225 117 D C -1.561 174.546 176.300 -0.321 0.000 1.121 117 D CA -2.332 51.584 54.000 -0.140 0.000 0.853 117 D CB 1.245 42.136 40.800 0.151 0.000 1.043 117 D HN 0.121 nan 8.370 nan 0.000 0.500 118 P HA -0.153 nan 4.420 nan 0.000 0.225 118 P C 1.561 178.444 177.300 -0.695 0.000 1.148 118 P CA 0.329 62.510 63.100 -1.531 0.000 0.779 118 P CB -0.014 30.823 31.700 -1.438 0.000 0.780 119 F N 0.512 120.194 119.950 -0.447 0.000 2.202 119 F HA -0.174 4.287 4.527 -0.110 0.000 0.301 119 F C 1.510 177.072 175.800 -0.395 0.000 1.082 119 F CA 1.388 59.147 58.000 -0.401 0.000 1.313 119 F CB -0.719 37.978 39.000 -0.505 0.000 1.024 119 F HN -0.185 nan 8.300 nan 0.000 0.495 120 Y N -1.595 118.640 120.300 -0.108 0.000 2.461 120 Y HA 0.024 4.508 4.550 -0.110 0.000 0.277 120 Y C 0.692 176.663 175.900 0.118 0.000 1.182 120 Y CA -0.840 57.252 58.100 -0.014 0.000 1.276 120 Y CB -0.621 37.931 38.460 0.153 0.000 1.087 120 Y HN -0.067 nan 8.280 nan 0.000 0.519 121 W N 0.000 121.306 121.300 0.010 0.000 2.388 121 W HA 0.000 4.593 4.660 -0.111 0.000 0.303 121 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 121 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 121 W HN 0.000 nan 8.180 nan 0.000 0.535