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 1ewj_1_D DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 D N 1.745 122.145 120.400 0.001 0.000 2.351 3 D HA 0.520 5.160 4.640 0.000 0.000 0.251 3 D C -0.064 176.239 176.300 0.004 0.000 1.137 3 D CA 0.506 54.506 54.000 0.001 0.000 0.879 3 D CB 1.421 42.220 40.800 -0.001 0.000 1.181 3 D HN 0.659 nan 8.370 nan 0.000 0.448 4 Q N 0.407 120.211 119.800 0.006 0.000 2.379 4 Q HA 0.662 5.002 4.340 0.000 0.000 0.278 4 Q C -1.958 174.050 176.000 0.014 0.000 1.068 4 Q CA -0.916 54.894 55.803 0.012 0.000 0.816 4 Q CB 2.072 30.820 28.738 0.017 0.000 1.387 4 Q HN 0.384 nan 8.270 nan 0.000 0.413 5 A N 2.218 125.049 122.820 0.018 0.000 2.815 5 A HA 0.499 4.819 4.320 0.000 0.000 0.318 5 A C -0.449 177.153 177.584 0.030 0.000 1.186 5 A CA -0.276 51.775 52.037 0.023 0.000 0.754 5 A CB 0.324 19.333 19.000 0.016 0.000 1.151 5 A HN 0.684 nan 8.150 nan 0.000 0.452 6 T N 0.590 115.170 114.554 0.042 0.000 2.899 6 T HA 0.733 5.083 4.350 0.000 0.000 0.284 6 T C -1.917 172.811 174.700 0.047 0.000 1.004 6 T CA -1.362 60.765 62.100 0.044 0.000 1.043 6 T CB 0.873 69.775 68.868 0.057 0.000 1.013 6 T HN 0.385 nan 8.240 nan 0.000 0.518 7 P HA 0.367 nan 4.420 nan 0.000 0.278 7 P C -1.063 176.231 177.300 -0.010 0.000 1.266 7 P CA -0.828 62.281 63.100 0.014 0.000 0.807 7 P CB 0.591 32.281 31.700 -0.016 0.000 1.094 8 N N 0.290 119.015 118.700 0.040 0.000 2.531 8 N HA 0.365 5.105 4.740 0.000 0.000 0.268 8 N C -0.767 174.754 175.510 0.019 0.000 1.023 8 N CA -0.487 52.605 53.050 0.069 0.000 0.896 8 N CB 1.104 39.774 38.487 0.304 0.000 1.233 8 N HN 0.254 nan 8.380 nan 0.000 0.512 9 L N 2.822 123.772 121.223 -0.455 0.000 2.334 9 L HA 0.654 4.995 4.340 0.000 0.000 0.272 9 L C -2.177 174.064 176.870 -1.049 0.000 1.020 9 L CA -2.027 52.412 54.840 -0.668 0.000 0.812 9 L CB 1.749 43.322 42.059 -0.810 0.000 1.264 9 L HN 0.254 nan 8.230 nan 0.000 0.439 10 P HA 0.198 nan 4.420 nan 0.000 0.282 10 P C -1.131 175.916 177.300 -0.421 0.000 1.259 10 P CA -0.509 61.824 63.100 -1.277 0.000 0.826 10 P CB 1.915 32.929 31.700 -1.142 0.000 1.064 11 S N 0.472 116.042 115.700 -0.217 0.000 2.575 11 S HA 0.362 4.832 4.470 0.000 0.000 0.278 11 S C 0.533 175.126 174.600 -0.012 0.000 1.139 11 S CA -0.673 57.533 58.200 0.010 0.000 0.954 11 S CB 1.051 64.382 63.200 0.220 0.000 1.054 11 S HN 0.312 nan 8.310 nan 0.000 0.483 12 R N 1.562 122.037 120.500 -0.042 0.000 2.280 12 R HA 0.230 4.570 4.340 0.000 0.000 0.195 12 R C -0.686 175.583 176.300 -0.053 0.000 0.935 12 R CA 0.388 56.455 56.100 -0.055 0.000 1.033 12 R CB 0.275 30.541 30.300 -0.056 0.000 0.964 12 R HN 0.589 nan 8.270 nan 0.000 0.489 13 D N -0.932 119.459 120.400 -0.015 0.000 2.312 13 D HA 0.045 4.685 4.640 0.000 0.000 0.229 13 D C 0.303 176.665 176.300 0.103 0.000 1.337 13 D CA -0.409 53.586 54.000 -0.008 0.000 0.964 13 D CB 0.024 40.817 40.800 -0.011 0.000 1.456 13 D HN -0.119 nan 8.370 nan 0.000 0.547 14 F N 0.770 120.659 119.950 -0.102 0.000 2.184 14 F HA -0.248 4.279 4.527 0.000 0.000 0.301 14 F C 1.691 177.417 175.800 -0.124 0.000 1.076 14 F CA 0.584 58.498 58.000 -0.143 0.000 1.295 14 F CB 0.254 39.195 39.000 -0.099 0.000 1.026 14 F HN 0.366 nan 8.300 nan 0.000 0.494 15 D N 0.055 120.525 120.400 0.117 0.000 2.077 15 D HA -0.140 4.500 4.640 0.000 0.000 0.193 15 D C 2.326 178.642 176.300 0.027 0.000 0.989 15 D CA 1.429 55.459 54.000 0.050 0.000 0.831 15 D CB -0.529 40.290 40.800 0.032 0.000 0.979 15 D HN 0.036 nan 8.370 nan 0.000 0.449 16 S N -0.093 115.621 115.700 0.023 0.000 2.351 16 S HA -0.161 4.309 4.470 0.000 0.000 0.220 16 S C 2.127 176.746 174.600 0.032 0.000 1.035 16 S CA 1.783 59.995 58.200 0.020 0.000 1.031 16 S CB -0.620 62.581 63.200 0.001 0.000 0.928 16 S HN 0.306 nan 8.310 nan 0.000 0.433 17 T N 2.465 117.011 114.554 -0.014 0.000 2.624 17 T HA -0.217 4.133 4.350 0.000 0.000 0.268 17 T C 2.062 176.769 174.700 0.011 0.000 1.041 17 T CA 1.592 63.657 62.100 -0.058 0.000 1.159 17 T CB -0.706 67.966 68.868 -0.326 0.000 0.863 17 T HN 0.492 nan 8.240 nan 0.000 0.434 18 A N 1.409 124.177 122.820 -0.088 0.000 1.877 18 A HA 0.113 4.433 4.320 0.000 0.000 0.216 18 A C 2.693 180.304 177.584 0.044 0.000 1.186 18 A CA 2.075 54.080 52.037 -0.054 0.000 0.620 18 A CB -1.255 17.703 19.000 -0.069 0.000 0.822 18 A HN 0.542 nan 8.150 nan 0.000 0.443 19 A N -1.187 121.661 122.820 0.046 0.000 1.908 19 A HA -0.111 4.209 4.320 0.000 0.000 0.218 19 A C 2.072 179.689 177.584 0.054 0.000 1.181 19 A CA 1.796 53.861 52.037 0.047 0.000 0.627 19 A CB -0.749 18.277 19.000 0.042 0.000 0.818 19 A HN 0.748 nan 8.150 nan 0.000 0.445 20 F N -0.800 119.106 119.950 -0.073 0.000 2.102 20 F HA -0.157 4.370 4.527 0.000 0.000 0.298 20 F C 2.061 177.740 175.800 -0.201 0.000 1.105 20 F CA 1.719 59.621 58.000 -0.164 0.000 1.239 20 F CB -0.435 38.409 39.000 -0.261 0.000 0.991 20 F HN 0.289 nan 8.300 nan 0.000 0.474 21 Y N 0.234 120.424 120.300 -0.183 0.000 2.439 21 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 21 Y C 2.416 178.296 175.900 -0.034 0.000 1.130 21 Y CA 1.324 59.257 58.100 -0.279 0.000 1.254 21 Y CB -0.579 37.654 38.460 -0.379 0.000 1.000 21 Y HN 0.156 nan 8.280 nan 0.000 0.554 22 E N 0.327 120.592 120.200 0.108 0.000 2.110 22 E HA -0.180 4.170 4.350 0.000 0.000 0.193 22 E C 1.886 178.500 176.600 0.022 0.000 0.988 22 E CA 0.702 57.164 56.400 0.103 0.000 0.804 22 E CB -0.035 29.698 29.700 0.055 0.000 0.745 22 E HN 0.255 nan 8.360 nan 0.000 0.458 23 R N -0.124 120.325 120.500 -0.085 0.000 2.357 23 R HA 0.008 4.348 4.340 0.000 0.000 0.202 23 R C 0.552 176.755 176.300 -0.161 0.000 1.047 23 R CA 0.388 56.407 56.100 -0.134 0.000 1.034 23 R CB 0.134 30.316 30.300 -0.195 0.000 0.875 23 R HN 0.198 nan 8.270 nan 0.000 0.473 24 L N -1.398 119.773 121.223 -0.086 0.000 3.267 24 L HA 0.320 4.660 4.340 0.000 0.000 0.289 24 L C 0.781 177.704 176.870 0.087 0.000 1.260 24 L CA 0.001 54.809 54.840 -0.053 0.000 1.034 24 L CB 1.291 43.316 42.059 -0.057 0.000 1.413 24 L HN 0.253 nan 8.230 nan 0.000 0.594 25 G N -0.005 108.829 108.800 0.057 0.000 2.157 25 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 25 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 25 G C -0.041 174.848 174.900 -0.017 0.000 0.979 25 G CA -0.328 44.770 45.100 -0.003 0.000 0.650 25 G HN 0.192 nan 8.290 nan 0.000 0.529 26 F N 1.539 121.523 119.950 0.056 0.000 2.411 26 F HA 0.578 5.106 4.527 0.000 0.000 0.350 26 F C 1.104 176.935 175.800 0.051 0.000 1.114 26 F CA 0.338 58.389 58.000 0.085 0.000 1.135 26 F CB 1.702 40.798 39.000 0.160 0.000 1.120 26 F HN 0.211 nan 8.300 nan 0.000 0.495 27 G N 4.294 113.200 108.800 0.177 0.000 2.420 27 G HA2 0.578 4.538 3.960 0.000 0.000 0.331 27 G HA3 0.578 4.538 3.960 0.000 0.000 0.331 27 G C -0.678 174.292 174.900 0.117 0.000 1.168 27 G CA -0.809 44.361 45.100 0.115 0.000 0.936 27 G HN 0.579 nan 8.290 nan 0.000 0.479 28 I N 1.796 122.413 120.570 0.079 0.000 2.598 28 I HA -0.008 4.162 4.170 0.000 0.000 0.284 28 I C 0.913 177.080 176.117 0.083 0.000 1.140 28 I CA -0.028 61.310 61.300 0.063 0.000 1.420 28 I CB 1.548 39.558 38.000 0.018 0.000 1.387 28 I HN 0.187 nan 8.210 nan 0.000 0.553 29 V N 7.322 127.311 119.914 0.126 0.000 3.379 29 V HA 0.172 4.292 4.120 0.000 0.000 0.249 29 V C -0.042 176.203 176.094 0.253 0.000 1.184 29 V CA 0.425 62.822 62.300 0.162 0.000 1.106 29 V CB 0.336 32.262 31.823 0.172 0.000 0.826 29 V HN 0.627 nan 8.190 nan 0.000 0.465 30 F N 0.277 120.275 119.950 0.080 0.000 2.665 30 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 30 F C -0.922 174.933 175.800 0.092 0.000 1.112 30 F CA -1.031 57.031 58.000 0.103 0.000 0.972 30 F CB 1.489 40.581 39.000 0.154 0.000 1.295 30 F HN -0.085 nan 8.300 nan 0.000 0.440 31 R N 4.105 124.044 120.500 -0.935 0.000 2.515 31 R HA 0.466 4.806 4.340 0.000 0.000 0.278 31 R C -2.242 173.688 176.300 -0.616 0.000 1.107 31 R CA -0.334 55.456 56.100 -0.517 0.000 0.945 31 R CB 1.548 31.721 30.300 -0.213 0.000 1.219 31 R HN 0.742 nan 8.270 nan 0.000 0.434 32 D N 1.801 122.124 120.400 -0.129 0.000 2.758 32 D HA 0.518 5.158 4.640 0.000 0.000 0.262 32 D C 0.335 176.789 176.300 0.257 0.000 1.113 32 D CA 0.000 54.055 54.000 0.092 0.000 1.114 32 D CB 1.987 43.034 40.800 0.412 0.000 1.363 32 D HN 0.489 nan 8.370 nan 0.000 0.617 33 A N -1.010 121.942 122.820 0.220 0.000 2.123 33 A HA 0.293 4.613 4.320 0.000 0.000 0.214 33 A C 1.346 179.020 177.584 0.150 0.000 1.152 33 A CA 1.515 53.633 52.037 0.135 0.000 0.728 33 A CB -0.054 18.993 19.000 0.080 0.000 0.814 33 A HN 0.440 nan 8.150 nan 0.000 0.464 34 G N -3.152 105.877 108.800 0.380 0.000 3.215 34 G HA2 0.323 4.283 3.960 0.000 0.000 0.236 34 G HA3 0.323 4.283 3.960 0.000 0.000 0.236 34 G C -0.193 175.229 174.900 0.869 0.000 1.029 34 G CA -0.182 45.198 45.100 0.467 0.000 0.909 34 G HN 0.302 nan 8.290 nan 0.000 0.543 35 W N 0.673 122.360 121.300 0.645 0.000 3.022 35 W HA 0.747 5.407 4.660 -0.000 0.000 0.335 35 W C -1.848 174.832 176.519 0.269 0.000 1.133 35 W CA -0.980 56.646 57.345 0.469 0.000 1.219 35 W CB 2.034 31.744 29.460 0.416 0.000 1.409 35 W HN -0.087 nan 8.180 nan 0.000 0.507 36 M N 6.669 126.060 119.600 -0.348 0.000 2.324 36 M HA 0.514 4.994 4.480 0.000 0.000 0.288 36 M C -2.198 174.013 176.300 -0.147 0.000 1.097 36 M CA -0.379 54.754 55.300 -0.280 0.000 0.928 36 M CB 2.131 34.197 32.600 -0.889 0.000 1.648 36 M HN 0.315 nan 8.290 nan 0.000 0.460 37 I N 5.658 126.321 120.570 0.155 0.000 2.389 37 I HA 0.450 4.620 4.170 0.000 0.000 0.288 37 I C -1.041 175.164 176.117 0.147 0.000 0.999 37 I CA -0.502 60.910 61.300 0.187 0.000 1.129 37 I CB 1.740 39.933 38.000 0.321 0.000 1.288 37 I HN 0.657 nan 8.210 nan 0.000 0.444 38 L N 5.847 127.161 121.223 0.152 0.000 2.313 38 L HA 0.670 5.010 4.340 0.000 0.000 0.268 38 L C -0.334 176.722 176.870 0.311 0.000 1.010 38 L CA -0.628 54.337 54.840 0.208 0.000 0.814 38 L CB 1.816 43.975 42.059 0.167 0.000 1.304 38 L HN 0.582 nan 8.230 nan 0.000 0.441 39 Q N 1.081 121.083 119.800 0.337 0.000 2.707 39 Q HA 0.550 4.890 4.340 0.000 0.000 0.307 39 Q C -1.640 174.270 176.000 -0.150 0.000 0.934 39 Q CA -0.890 55.012 55.803 0.164 0.000 0.753 39 Q CB 3.113 31.905 28.738 0.090 0.000 1.478 39 Q HN 0.537 nan 8.270 nan 0.000 0.458 40 R N 0.393 120.732 120.500 -0.268 0.000 3.958 40 R HA 0.288 4.629 4.340 0.000 0.000 0.304 40 R C -0.061 176.111 176.300 -0.214 0.000 1.016 40 R CA 0.953 56.818 56.100 -0.391 0.000 1.222 40 R CB 0.100 29.815 30.300 -0.974 0.000 1.304 40 R HN 0.946 nan 8.270 nan 0.000 0.462 41 G N 4.177 112.909 108.800 -0.113 0.000 2.596 41 G HA2 -0.369 3.591 3.960 0.000 0.000 0.304 41 G HA3 -0.369 3.591 3.960 0.000 0.000 0.304 41 G C 0.130 175.008 174.900 -0.037 0.000 1.189 41 G CA 0.626 45.690 45.100 -0.060 0.000 0.986 41 G HN 0.687 nan 8.290 nan 0.000 0.548 42 D N 1.099 121.484 120.400 -0.024 0.000 2.340 42 D HA 0.196 4.836 4.640 0.000 0.000 0.217 42 D C 0.865 177.168 176.300 0.006 0.000 1.081 42 D CA 0.138 54.135 54.000 -0.004 0.000 0.842 42 D CB 0.476 41.278 40.800 0.002 0.000 0.934 42 D HN 0.306 nan 8.370 nan 0.000 0.511 43 L N 1.399 122.617 121.223 -0.009 0.000 2.276 43 L HA 0.425 4.765 4.340 0.000 0.000 0.286 43 L C 0.002 176.923 176.870 0.085 0.000 1.061 43 L CA -0.294 54.568 54.840 0.036 0.000 0.807 43 L CB 1.191 43.265 42.059 0.025 0.000 1.177 43 L HN -0.133 nan 8.230 nan 0.000 0.429 44 M N 5.737 125.413 119.600 0.127 0.000 2.149 44 M HA 0.497 4.977 4.480 0.000 0.000 0.273 44 M C -1.973 174.394 176.300 0.112 0.000 0.972 44 M CA -0.290 55.097 55.300 0.146 0.000 0.984 44 M CB 1.336 33.995 32.600 0.098 0.000 1.699 44 M HN 0.405 nan 8.290 nan 0.000 0.462 45 L N 3.097 124.383 121.223 0.106 0.000 2.334 45 L HA 0.713 5.053 4.340 0.000 0.000 0.270 45 L C -0.371 176.406 176.870 -0.155 0.000 1.018 45 L CA -0.718 54.056 54.840 -0.109 0.000 0.811 45 L CB 1.931 43.811 42.059 -0.298 0.000 1.271 45 L HN 0.665 nan 8.230 nan 0.000 0.443 46 E N 0.982 120.966 120.200 -0.359 0.000 2.256 46 E HA 0.539 4.889 4.350 0.000 0.000 0.268 46 E C -1.609 174.490 176.600 -0.836 0.000 0.877 46 E CA -0.534 55.643 56.400 -0.372 0.000 0.757 46 E CB 2.401 32.113 29.700 0.020 0.000 1.183 46 E HN 0.202 nan 8.360 nan 0.000 0.418 47 F N 1.935 121.367 119.950 -0.863 0.000 2.541 47 F HA 0.620 5.147 4.527 -0.000 0.000 0.331 47 F C -0.116 175.158 175.800 -0.876 0.000 1.057 47 F CA -0.918 56.596 58.000 -0.810 0.000 0.975 47 F CB 0.977 39.547 39.000 -0.715 0.000 1.246 47 F HN 0.373 nan 8.300 nan 0.000 0.484 48 F N -0.493 119.339 119.950 -0.197 0.000 2.643 48 F HA 0.877 5.404 4.527 0.000 0.000 0.314 48 F C -0.923 175.081 175.800 0.340 0.000 1.096 48 F CA -2.114 55.940 58.000 0.090 0.000 0.953 48 F CB 0.800 39.838 39.000 0.062 0.000 1.345 48 F HN 0.568 nan 8.300 nan 0.000 0.468 49 A N 1.377 124.501 122.820 0.505 0.000 2.347 49 A HA 0.463 4.783 4.320 0.000 0.000 0.287 49 A C -1.093 176.679 177.584 0.314 0.000 1.199 49 A CA -0.092 52.051 52.037 0.176 0.000 0.851 49 A CB -0.544 18.415 19.000 -0.069 0.000 1.118 49 A HN 0.879 nan 8.150 nan 0.000 0.525 50 H N 5.351 124.452 119.070 0.050 0.000 2.429 50 H HA 0.313 4.869 4.556 -0.000 0.000 0.231 50 H C -2.209 173.136 175.328 0.028 0.000 1.416 50 H CA -2.167 53.944 56.048 0.104 0.000 1.443 50 H CB 0.955 30.771 29.762 0.090 0.000 1.591 50 H HN 0.413 nan 8.280 nan 0.000 0.507 51 P HA -0.051 nan 4.420 nan 0.000 0.216 51 P C 1.252 178.575 177.300 0.039 0.000 1.153 51 P CA 1.212 64.347 63.100 0.057 0.000 0.848 51 P CB 0.002 31.732 31.700 0.050 0.000 0.787 52 G N 0.447 109.338 108.800 0.151 0.000 3.375 52 G HA2 0.252 4.212 3.960 0.000 0.000 0.247 52 G HA3 0.252 4.212 3.960 0.000 0.000 0.247 52 G C 0.112 174.994 174.900 -0.030 0.000 1.343 52 G CA -0.208 44.957 45.100 0.108 0.000 1.368 52 G HN 0.264 nan 8.290 nan 0.000 0.549 53 L N -0.724 120.324 121.223 -0.292 0.000 2.322 53 L HA 0.624 4.964 4.340 0.000 0.000 0.279 53 L C -1.086 175.686 176.870 -0.162 0.000 1.036 53 L CA -0.950 53.631 54.840 -0.433 0.000 0.807 53 L CB 2.060 43.675 42.059 -0.740 0.000 1.226 53 L HN -0.083 nan 8.230 nan 0.000 0.433 54 D N 5.362 125.714 120.400 -0.080 0.000 2.454 54 D HA 0.366 5.006 4.640 0.000 0.000 0.225 54 D C -1.979 174.275 176.300 -0.077 0.000 1.081 54 D CA -2.193 51.781 54.000 -0.044 0.000 0.864 54 D CB 1.894 42.700 40.800 0.010 0.000 1.040 54 D HN 0.360 nan 8.370 nan 0.000 0.517 55 P HA -0.111 nan 4.420 nan 0.000 0.217 55 P C 1.375 178.512 177.300 -0.271 0.000 1.148 55 P CA 0.961 63.844 63.100 -0.361 0.000 0.828 55 P CB 0.306 31.483 31.700 -0.871 0.000 0.783 56 L N -2.380 118.756 121.223 -0.145 0.000 2.509 56 L HA 0.131 4.471 4.340 0.000 0.000 0.222 56 L C 1.987 178.842 176.870 -0.025 0.000 1.123 56 L CA 0.733 55.535 54.840 -0.063 0.000 0.856 56 L CB -0.446 41.617 42.059 0.007 0.000 0.985 56 L HN -0.080 nan 8.230 nan 0.000 0.456 57 A N -1.103 121.724 122.820 0.011 0.000 2.431 57 A HA 0.148 4.468 4.320 0.000 0.000 0.239 57 A C 1.046 178.727 177.584 0.163 0.000 1.230 57 A CA -0.059 52.029 52.037 0.085 0.000 0.928 57 A CB 0.103 19.166 19.000 0.105 0.000 1.006 57 A HN 0.221 nan 8.150 nan 0.000 0.520 58 S N -1.448 114.311 115.700 0.098 0.000 2.572 58 S HA 0.198 4.668 4.470 0.000 0.000 0.279 58 S C 0.037 174.698 174.600 0.101 0.000 1.341 58 S CA 0.003 58.309 58.200 0.177 0.000 1.043 58 S CB 0.213 63.544 63.200 0.218 0.000 0.887 58 S HN 0.439 nan 8.310 nan 0.000 0.516 59 W N 2.790 123.993 121.300 -0.161 0.000 3.008 59 W HA 0.416 5.076 4.660 0.000 0.000 0.355 59 W C -0.397 176.014 176.519 -0.181 0.000 1.095 59 W CA -0.992 56.250 57.345 -0.172 0.000 1.738 59 W CB -0.152 29.179 29.460 -0.215 0.000 1.091 59 W HN 0.554 nan 8.180 nan 0.000 0.574 60 F N 2.068 122.120 119.950 0.171 0.000 2.518 60 F HA 0.276 4.803 4.527 -0.000 0.000 0.359 60 F C 1.292 177.121 175.800 0.048 0.000 1.118 60 F CA 0.844 58.909 58.000 0.108 0.000 1.287 60 F CB 0.550 39.596 39.000 0.076 0.000 1.132 60 F HN -0.187 nan 8.300 nan 0.000 0.587 61 S N 1.745 117.591 115.700 0.243 0.000 2.656 61 S HA 0.716 5.186 4.470 0.000 0.000 0.265 61 S C -0.980 173.683 174.600 0.105 0.000 1.132 61 S CA -0.693 57.588 58.200 0.134 0.000 0.819 61 S CB 1.353 64.598 63.200 0.075 0.000 1.119 61 S HN 1.429 nan 8.310 nan 0.000 0.476 62 C N -0.072 119.273 119.300 0.074 0.000 3.231 62 C HA 0.821 5.281 4.460 0.000 0.000 0.343 62 C C -0.959 174.058 174.990 0.045 0.000 1.349 62 C CA -0.581 58.469 59.018 0.053 0.000 1.209 62 C CB 0.373 28.136 27.740 0.038 0.000 1.475 62 C HN 1.270 nan 8.230 nan 0.000 0.460 63 C N 1.830 121.148 119.300 0.029 0.000 2.376 63 C HA 0.758 5.218 4.460 0.000 0.000 0.335 63 C C -0.252 174.749 174.990 0.018 0.000 1.229 63 C CA -0.469 58.562 59.018 0.022 0.000 1.867 63 C CB 0.664 28.405 27.740 0.002 0.000 2.319 63 C HN 0.837 nan 8.230 nan 0.000 0.515 64 L N 3.482 124.705 121.223 0.001 0.000 2.353 64 L HA 0.421 4.761 4.340 0.000 0.000 0.270 64 L C -0.042 176.795 176.870 -0.054 0.000 1.003 64 L CA -0.106 54.710 54.840 -0.039 0.000 0.862 64 L CB 0.594 42.581 42.059 -0.120 0.000 1.221 64 L HN 0.731 nan 8.230 nan 0.000 0.430 65 R N 4.589 125.075 120.500 -0.024 0.000 2.565 65 R HA 0.437 4.777 4.340 0.000 0.000 0.286 65 R C -0.498 175.792 176.300 -0.017 0.000 1.256 65 R CA -0.369 55.727 56.100 -0.007 0.000 1.238 65 R CB 0.401 30.708 30.300 0.012 0.000 1.153 65 R HN 0.469 nan 8.270 nan 0.000 0.553 66 L N 0.367 121.566 121.223 -0.039 0.000 2.472 66 L HA 0.325 4.665 4.340 0.000 0.000 0.256 66 L C 0.798 177.672 176.870 0.007 0.000 1.111 66 L CA -0.666 54.157 54.840 -0.028 0.000 0.800 66 L CB 0.679 42.700 42.059 -0.063 0.000 1.286 66 L HN 0.255 nan 8.230 nan 0.000 0.479 67 D N -1.388 119.025 120.400 0.021 0.000 2.338 67 D HA 0.009 4.649 4.640 0.000 0.000 0.208 67 D C -0.134 176.190 176.300 0.040 0.000 0.997 67 D CA 0.856 54.874 54.000 0.029 0.000 0.880 67 D CB 0.331 41.148 40.800 0.028 0.000 0.980 67 D HN 0.418 nan 8.370 nan 0.000 0.509 68 D N 0.725 121.160 120.400 0.058 0.000 2.412 68 D HA 0.040 4.680 4.640 0.000 0.000 0.276 68 D C 1.013 177.385 176.300 0.121 0.000 1.196 68 D CA -0.424 53.625 54.000 0.081 0.000 0.905 68 D CB 0.684 41.537 40.800 0.088 0.000 1.081 68 D HN -0.162 nan 8.370 nan 0.000 0.502 69 L N 3.473 124.753 121.223 0.096 0.000 2.079 69 L HA 0.002 4.342 4.340 0.000 0.000 0.210 69 L C 1.913 178.907 176.870 0.207 0.000 1.081 69 L CA 2.422 57.337 54.840 0.125 0.000 0.752 69 L CB -0.701 41.395 42.059 0.062 0.000 0.896 69 L HN 0.317 nan 8.230 nan 0.000 0.433 70 A N 0.035 122.947 122.820 0.153 0.000 1.842 70 A HA -0.319 4.001 4.320 0.000 0.000 0.217 70 A C 2.271 179.988 177.584 0.222 0.000 1.206 70 A CA 2.229 54.371 52.037 0.175 0.000 0.630 70 A CB -1.248 17.818 19.000 0.110 0.000 0.839 70 A HN 0.671 nan 8.150 nan 0.000 0.447 71 E N -0.895 119.405 120.200 0.166 0.000 2.065 71 E HA -0.290 4.061 4.350 0.000 0.000 0.201 71 E C 1.957 178.654 176.600 0.163 0.000 1.016 71 E CA 2.001 58.481 56.400 0.134 0.000 0.818 71 E CB -0.530 29.234 29.700 0.106 0.000 0.749 71 E HN 0.578 nan 8.360 nan 0.000 0.453 72 F N 0.400 120.407 119.950 0.096 0.000 2.202 72 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 72 F C 2.322 178.203 175.800 0.135 0.000 1.082 72 F CA 1.828 59.891 58.000 0.105 0.000 1.313 72 F CB -0.377 38.697 39.000 0.123 0.000 1.024 72 F HN 0.144 nan 8.300 nan 0.000 0.495 73 Y N 0.736 121.180 120.300 0.240 0.000 2.314 73 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 73 Y C 2.506 178.419 175.900 0.022 0.000 1.129 73 Y CA 1.423 59.613 58.100 0.150 0.000 1.201 73 Y CB -0.559 37.991 38.460 0.151 0.000 0.999 73 Y HN -0.075 nan 8.280 nan 0.000 0.541 74 R N 0.154 120.650 120.500 -0.007 0.000 2.081 74 R HA -0.185 4.155 4.340 0.000 0.000 0.235 74 R C 2.398 178.582 176.300 -0.193 0.000 1.131 74 R CA 2.090 58.126 56.100 -0.108 0.000 0.960 74 R CB -0.143 30.148 30.300 -0.015 0.000 0.856 74 R HN 0.511 nan 8.270 nan 0.000 0.436 75 Q N -0.588 119.087 119.800 -0.209 0.000 2.020 75 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 75 Q C 2.416 178.230 176.000 -0.310 0.000 0.982 75 Q CA 1.569 57.214 55.803 -0.264 0.000 0.838 75 Q CB -0.576 27.954 28.738 -0.347 0.000 0.899 75 Q HN 0.393 nan 8.270 nan 0.000 0.423 76 C N 1.160 120.234 119.300 -0.377 0.000 2.403 76 C HA -0.117 4.343 4.460 0.000 0.000 0.277 76 C C 2.668 177.492 174.990 -0.276 0.000 1.248 76 C CA 0.648 59.481 59.018 -0.308 0.000 1.762 76 C CB -0.619 26.998 27.740 -0.204 0.000 2.014 76 C HN 0.388 nan 8.230 nan 0.000 0.486 77 K N 1.035 121.215 120.400 -0.367 0.000 1.991 77 K HA -0.075 4.245 4.320 0.000 0.000 0.207 77 K C 2.321 178.803 176.600 -0.196 0.000 1.045 77 K CA 1.815 57.915 56.287 -0.311 0.000 0.937 77 K CB -1.094 31.174 32.500 -0.387 0.000 0.720 77 K HN 0.591 nan 8.250 nan 0.000 0.438 78 S N 1.072 116.662 115.700 -0.183 0.000 2.488 78 S HA -0.097 4.373 4.470 0.000 0.000 0.246 78 S C 1.656 176.183 174.600 -0.121 0.000 0.992 78 S CA 1.312 59.432 58.200 -0.132 0.000 0.963 78 S CB -0.611 62.518 63.200 -0.119 0.000 0.754 78 S HN 0.119 nan 8.310 nan 0.000 0.519 79 V N -3.009 116.819 119.914 -0.143 0.000 3.542 79 V HA 0.686 4.806 4.120 0.000 0.000 0.296 79 V C 1.382 177.420 176.094 -0.095 0.000 1.364 79 V CA -0.018 62.206 62.300 -0.126 0.000 1.118 79 V CB -0.942 30.778 31.823 -0.172 0.000 0.972 79 V HN 0.758 nan 8.190 nan 0.000 0.430 80 G N 1.091 109.838 108.800 -0.090 0.000 2.137 80 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 80 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 80 G C -0.052 174.824 174.900 -0.041 0.000 1.002 80 G CA 0.197 45.260 45.100 -0.062 0.000 0.702 80 G HN 0.617 nan 8.290 nan 0.000 0.515 81 I N 0.749 121.292 120.570 -0.045 0.000 2.517 81 I HA 0.132 4.302 4.170 0.000 0.000 0.285 81 I C 0.987 177.100 176.117 -0.006 0.000 1.106 81 I CA -0.479 60.824 61.300 0.005 0.000 1.402 81 I CB 0.756 38.776 38.000 0.034 0.000 1.399 81 I HN 0.032 nan 8.210 nan 0.000 0.535 82 Q N 5.367 125.172 119.800 0.007 0.000 2.315 82 Q HA -0.013 4.327 4.340 0.000 0.000 0.289 82 Q C 0.443 176.455 176.000 0.019 0.000 1.044 82 Q CA 0.685 56.489 55.803 0.001 0.000 0.920 82 Q CB 0.443 29.178 28.738 -0.005 0.000 1.214 82 Q HN 0.430 nan 8.270 nan 0.000 0.392 83 E N 1.310 121.515 120.200 0.009 0.000 2.335 83 E HA 0.024 4.374 4.350 0.000 0.000 0.191 83 E C -0.088 176.513 176.600 0.003 0.000 1.077 83 E CA -0.093 56.317 56.400 0.017 0.000 1.010 83 E CB 0.459 30.163 29.700 0.006 0.000 1.141 83 E HN 0.559 nan 8.360 nan 0.000 0.452 84 T N -1.349 113.213 114.554 0.013 0.000 2.788 84 T HA 0.090 4.440 4.350 0.000 0.000 0.287 84 T C 1.105 175.827 174.700 0.037 0.000 1.007 84 T CA -0.030 62.078 62.100 0.013 0.000 1.005 84 T CB 1.396 70.267 68.868 0.006 0.000 1.012 84 T HN -0.093 nan 8.240 nan 0.000 0.530 85 S N 0.728 116.451 115.700 0.038 0.000 2.540 85 S HA 0.370 4.840 4.470 0.000 0.000 0.218 85 S C 0.129 174.762 174.600 0.056 0.000 0.977 85 S CA -0.397 57.841 58.200 0.063 0.000 0.918 85 S CB 0.141 63.376 63.200 0.059 0.000 0.806 85 S HN 0.600 nan 8.310 nan 0.000 0.496 86 S N -0.057 115.668 115.700 0.042 0.000 2.599 86 S HA 0.739 5.209 4.470 0.000 0.000 0.294 86 S C 0.033 174.656 174.600 0.038 0.000 1.094 86 S CA -0.075 58.150 58.200 0.041 0.000 0.931 86 S CB 1.609 64.824 63.200 0.024 0.000 1.093 86 S HN 0.663 nan 8.310 nan 0.000 0.488 87 G N 1.051 109.889 108.800 0.064 0.000 2.880 87 G HA2 -0.088 3.872 3.960 0.000 0.000 0.617 87 G HA3 -0.088 3.872 3.960 0.000 0.000 0.617 87 G C -1.199 173.758 174.900 0.094 0.000 1.493 87 G CA 0.188 45.306 45.100 0.030 0.000 0.916 87 G HN 1.341 nan 8.290 nan 0.000 0.553 88 Y N -2.100 118.177 120.300 -0.038 0.000 2.553 88 Y HA 0.825 5.375 4.550 0.000 0.000 0.347 88 Y C -2.323 173.523 175.900 -0.089 0.000 1.019 88 Y CA -2.742 55.321 58.100 -0.062 0.000 1.032 88 Y CB 1.163 39.578 38.460 -0.075 0.000 1.284 88 Y HN 0.620 nan 8.280 nan 0.000 0.466 89 P HA 0.519 nan 4.420 nan 0.000 0.288 89 P C -1.235 176.087 177.300 0.037 0.000 1.267 89 P CA -0.523 62.576 63.100 -0.002 0.000 0.815 89 P CB 2.001 33.586 31.700 -0.192 0.000 0.989 90 R N 1.958 122.506 120.500 0.081 0.000 2.947 90 R HA 0.904 5.244 4.340 0.000 0.000 0.253 90 R C -0.480 175.901 176.300 0.134 0.000 1.208 90 R CA -1.111 55.043 56.100 0.090 0.000 1.012 90 R CB 1.215 31.565 30.300 0.084 0.000 1.267 90 R HN 0.488 nan 8.270 nan 0.000 0.473 91 I N -3.353 117.306 120.570 0.148 0.000 3.004 91 I HA 0.544 4.714 4.170 0.000 0.000 0.305 91 I C -1.619 174.646 176.117 0.246 0.000 1.312 91 I CA -1.138 60.295 61.300 0.222 0.000 0.992 91 I CB 2.627 40.781 38.000 0.257 0.000 1.282 91 I HN 0.813 nan 8.210 nan 0.000 0.449 92 H N 2.254 121.438 119.070 0.190 0.000 2.589 92 H HA 0.799 5.355 4.556 0.000 0.000 0.351 92 H C -0.314 175.062 175.328 0.081 0.000 1.074 92 H CA -0.279 55.845 56.048 0.126 0.000 1.203 92 H CB 1.992 31.794 29.762 0.067 0.000 1.558 92 H HN 1.042 nan 8.280 nan 0.000 0.522 93 A N 5.168 128.014 122.820 0.043 0.000 2.466 93 A HA 0.242 4.562 4.320 0.000 0.000 0.238 93 A C -2.279 175.192 177.584 -0.189 0.000 1.074 93 A CA -1.118 50.736 52.037 -0.306 0.000 0.774 93 A CB -0.382 18.503 19.000 -0.192 0.000 1.015 93 A HN 0.630 nan 8.150 nan 0.000 0.498 94 P HA 0.164 nan 4.420 nan 0.000 0.261 94 P C -0.511 176.722 177.300 -0.113 0.000 1.183 94 P CA 0.604 63.578 63.100 -0.210 0.000 0.761 94 P CB 0.391 31.953 31.700 -0.231 0.000 0.785 95 E N 1.655 121.802 120.200 -0.088 0.000 2.314 95 E HA 0.341 4.691 4.350 0.000 0.000 0.272 95 E C -1.010 175.497 176.600 -0.156 0.000 0.884 95 E CA -1.182 55.165 56.400 -0.088 0.000 0.753 95 E CB 1.542 31.209 29.700 -0.055 0.000 1.213 95 E HN 0.221 nan 8.360 nan 0.000 0.432 96 L N 3.797 124.925 121.223 -0.159 0.000 2.534 96 L HA 0.030 4.370 4.340 0.000 0.000 0.271 96 L C -0.338 176.353 176.870 -0.298 0.000 1.178 96 L CA 0.586 55.288 54.840 -0.231 0.000 0.907 96 L CB 0.281 42.237 42.059 -0.172 0.000 1.164 96 L HN 0.436 nan 8.230 nan 0.000 0.482 97 Q N 3.051 122.541 119.800 -0.518 0.000 2.260 97 Q HA 0.044 4.384 4.340 0.000 0.000 0.238 97 Q C 0.749 176.417 176.000 -0.554 0.000 0.948 97 Q CA -0.213 55.217 55.803 -0.622 0.000 0.895 97 Q CB 1.141 29.195 28.738 -1.139 0.000 1.218 97 Q HN 0.654 nan 8.270 nan 0.000 0.470 98 E N 1.446 121.475 120.200 -0.285 0.000 2.273 98 E HA -0.162 4.188 4.350 0.000 0.000 0.198 98 E C 0.807 177.396 176.600 -0.019 0.000 1.002 98 E CA 1.441 57.788 56.400 -0.088 0.000 0.828 98 E CB 0.148 29.875 29.700 0.046 0.000 0.747 98 E HN 0.636 nan 8.360 nan 0.000 0.491 99 W N -1.590 119.702 121.300 -0.014 0.000 3.330 99 W HA 0.478 5.138 4.660 0.000 0.000 0.348 99 W C 0.755 177.269 176.519 -0.009 0.000 1.205 99 W CA 0.274 57.613 57.345 -0.010 0.000 1.841 99 W CB -0.553 28.901 29.460 -0.010 0.000 1.084 99 W HN 0.172 nan 8.180 nan 0.000 0.665 100 G N 0.894 109.534 108.800 -0.266 0.000 2.159 100 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 100 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 100 G C 0.377 175.079 174.900 -0.331 0.000 0.977 100 G CA -0.071 44.897 45.100 -0.219 0.000 0.652 100 G HN 0.695 nan 8.290 nan 0.000 0.531 101 G N -0.877 107.436 108.800 -0.813 0.000 2.417 101 G HA2 0.634 4.594 3.960 0.000 0.000 0.334 101 G HA3 0.634 4.594 3.960 0.000 0.000 0.334 101 G C -0.233 174.255 174.900 -0.686 0.000 1.150 101 G CA 0.274 44.946 45.100 -0.714 0.000 0.923 101 G HN 0.508 nan 8.290 nan 0.000 0.485 102 T N 1.833 116.198 114.554 -0.314 0.000 2.743 102 T HA 0.488 4.838 4.350 0.000 0.000 0.293 102 T C -0.049 174.572 174.700 -0.133 0.000 0.945 102 T CA 0.087 62.057 62.100 -0.217 0.000 1.030 102 T CB 0.757 69.555 68.868 -0.118 0.000 0.912 102 T HN 0.426 nan 8.240 nan 0.000 0.483 103 M N 3.173 122.698 119.600 -0.126 0.000 2.267 103 M HA 0.666 5.146 4.480 0.000 0.000 0.289 103 M C -1.332 174.958 176.300 -0.016 0.000 1.043 103 M CA -0.754 54.542 55.300 -0.005 0.000 0.928 103 M CB 1.476 34.142 32.600 0.110 0.000 1.613 103 M HN 0.684 nan 8.290 nan 0.000 0.450 104 A N 3.309 126.139 122.820 0.018 0.000 2.306 104 A HA 0.944 5.264 4.320 0.000 0.000 0.330 104 A C -0.895 176.753 177.584 0.107 0.000 1.146 104 A CA -0.609 51.447 52.037 0.032 0.000 0.827 104 A CB 1.202 20.214 19.000 0.020 0.000 1.178 104 A HN 0.933 nan 8.150 nan 0.000 0.490 105 A N 1.157 124.067 122.820 0.150 0.000 2.304 105 A HA 0.637 4.957 4.320 0.000 0.000 0.314 105 A C -0.895 176.820 177.584 0.217 0.000 1.187 105 A CA -0.359 51.771 52.037 0.156 0.000 0.810 105 A CB 0.534 19.594 19.000 0.100 0.000 1.183 105 A HN 1.412 nan 8.150 nan 0.000 0.487 106 L N 3.477 124.826 121.223 0.211 0.000 2.346 106 L HA 0.796 5.136 4.340 0.000 0.000 0.276 106 L C -1.228 175.749 176.870 0.179 0.000 1.006 106 L CA -0.371 54.612 54.840 0.239 0.000 0.817 106 L CB 2.133 44.383 42.059 0.318 0.000 1.272 106 L HN 0.402 nan 8.230 nan 0.000 0.421 107 V N 4.061 124.064 119.914 0.149 0.000 2.483 107 V HA 0.393 4.513 4.120 0.000 0.000 0.297 107 V C -0.758 175.335 176.094 -0.001 0.000 1.027 107 V CA -0.738 61.611 62.300 0.082 0.000 0.855 107 V CB 1.605 33.476 31.823 0.081 0.000 0.995 107 V HN 0.904 nan 8.190 nan 0.000 0.424 108 D N 6.379 126.719 120.400 -0.101 0.000 2.411 108 D HA 0.294 4.934 4.640 0.000 0.000 0.251 108 D C -1.627 174.469 176.300 -0.340 0.000 1.201 108 D CA -2.141 51.578 54.000 -0.469 0.000 0.996 108 D CB 0.547 41.077 40.800 -0.449 0.000 1.101 108 D HN 0.283 nan 8.370 nan 0.000 0.504 109 P HA -0.142 nan 4.420 nan 0.000 0.224 109 P C -0.011 177.350 177.300 0.101 0.000 1.142 109 P CA 1.129 64.160 63.100 -0.115 0.000 0.778 109 P CB 0.193 31.740 31.700 -0.255 0.000 0.764 110 D N -1.527 118.807 120.400 -0.110 0.000 2.395 110 D HA 0.165 4.805 4.640 0.000 0.000 0.213 110 D C 1.161 177.236 176.300 -0.376 0.000 1.110 110 D CA 0.325 54.212 54.000 -0.189 0.000 0.835 110 D CB 0.323 41.047 40.800 -0.126 0.000 0.965 110 D HN 0.130 nan 8.370 nan 0.000 0.505 111 G N 1.756 110.282 108.800 -0.458 0.000 2.147 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 111 G C 0.453 175.259 174.900 -0.157 0.000 1.005 111 G CA 0.220 45.053 45.100 -0.446 0.000 0.713 111 G HN 0.240 nan 8.290 nan 0.000 0.515 112 T N 0.152 114.666 114.554 -0.066 0.000 2.882 112 T HA 0.570 4.920 4.350 0.000 0.000 0.287 112 T C 0.214 174.946 174.700 0.053 0.000 0.992 112 T CA -0.159 61.965 62.100 0.039 0.000 1.076 112 T CB 1.705 70.614 68.868 0.068 0.000 0.961 112 T HN 0.656 nan 8.240 nan 0.000 0.490 113 L N 4.228 125.493 121.223 0.069 0.000 2.295 113 L HA 0.633 4.973 4.340 0.000 0.000 0.285 113 L C -1.531 175.398 176.870 0.097 0.000 1.035 113 L CA -0.517 54.366 54.840 0.070 0.000 0.806 113 L CB 0.599 42.678 42.059 0.033 0.000 1.214 113 L HN 0.456 nan 8.230 nan 0.000 0.426 114 L N 5.753 127.050 121.223 0.124 0.000 2.316 114 L HA 0.513 4.853 4.340 0.000 0.000 0.280 114 L C -0.085 176.855 176.870 0.117 0.000 1.006 114 L CA -0.171 54.749 54.840 0.134 0.000 0.836 114 L CB 1.438 43.617 42.059 0.199 0.000 1.221 114 L HN 0.526 nan 8.230 nan 0.000 0.418 115 R N 4.028 124.579 120.500 0.086 0.000 2.242 115 R HA 0.407 4.747 4.340 0.000 0.000 0.334 115 R C -0.806 175.537 176.300 0.072 0.000 1.071 115 R CA -0.348 55.803 56.100 0.085 0.000 0.922 115 R CB 0.450 30.796 30.300 0.076 0.000 1.023 115 R HN 0.523 nan 8.270 nan 0.000 0.458 116 L N 6.461 127.730 121.223 0.076 0.000 2.334 116 L HA 0.311 4.651 4.340 0.000 0.000 0.286 116 L C 0.027 176.926 176.870 0.048 0.000 1.108 116 L CA -0.105 54.748 54.840 0.022 0.000 0.875 116 L CB 0.158 42.250 42.059 0.055 0.000 1.246 116 L HN 0.468 nan 8.230 nan 0.000 0.439 117 I N 2.884 123.483 120.570 0.049 0.000 2.336 117 I HA 0.173 4.343 4.170 0.000 0.000 0.292 117 I C 0.255 176.409 176.117 0.063 0.000 0.991 117 I CA -0.709 60.655 61.300 0.107 0.000 1.227 117 I CB 1.595 39.689 38.000 0.156 0.000 1.366 117 I HN 0.502 nan 8.210 nan 0.000 0.466 118 Q N 6.005 125.842 119.800 0.063 0.000 2.293 118 Q HA 0.130 4.470 4.340 0.000 0.000 0.263 118 Q C -0.557 175.476 176.000 0.054 0.000 1.002 118 Q CA 0.027 55.853 55.803 0.040 0.000 0.910 118 Q CB 0.377 29.126 28.738 0.019 0.000 1.185 118 Q HN 0.381 nan 8.270 nan 0.000 0.401 119 N N 3.506 122.230 118.700 0.041 0.000 2.452 119 N HA -0.008 4.732 4.740 0.000 0.000 0.266 119 N C -0.307 175.227 175.510 0.040 0.000 1.209 119 N CA 0.112 53.188 53.050 0.043 0.000 0.929 119 N CB 0.510 39.015 38.487 0.029 0.000 1.063 119 N HN 0.679 nan 8.380 nan 0.000 0.472 120 E N 0.000 120.230 120.200 0.050 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.424 56.400 0.040 0.000 0.976 120 E CB 0.000 29.731 29.700 0.052 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440