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_F 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 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 D N 2.001 122.403 120.400 0.003 0.000 2.423 3 D HA 0.375 5.015 4.640 0.001 0.000 0.238 3 D C 0.047 176.351 176.300 0.006 0.000 1.142 3 D CA 0.669 54.671 54.000 0.003 0.000 0.884 3 D CB 0.530 41.331 40.800 0.002 0.000 1.199 3 D HN 0.323 nan 8.370 nan 0.000 0.438 4 Q N 0.034 119.839 119.800 0.007 0.000 2.430 4 Q HA 0.504 4.845 4.340 0.001 0.000 0.253 4 Q C -1.902 174.105 176.000 0.012 0.000 0.945 4 Q CA -0.567 55.242 55.803 0.011 0.000 0.964 4 Q CB 1.976 30.724 28.738 0.016 0.000 1.460 4 Q HN 0.465 nan 8.270 nan 0.000 0.428 5 A N 2.152 124.980 122.820 0.013 0.000 2.293 5 A HA 0.651 4.971 4.320 0.001 0.000 0.312 5 A C -0.181 177.414 177.584 0.019 0.000 1.309 5 A CA -0.399 51.647 52.037 0.015 0.000 0.839 5 A CB 0.693 19.700 19.000 0.010 0.000 1.155 5 A HN 0.541 nan 8.150 nan 0.000 0.501 6 T N 1.252 115.821 114.554 0.026 0.000 2.895 6 T HA 0.775 5.125 4.350 0.001 0.000 0.283 6 T C -2.331 172.379 174.700 0.018 0.000 1.014 6 T CA -1.786 60.326 62.100 0.019 0.000 1.037 6 T CB 1.320 70.204 68.868 0.026 0.000 1.006 6 T HN 0.428 nan 8.240 nan 0.000 0.468 7 P HA 0.304 nan 4.420 nan 0.000 0.274 7 P C -0.977 176.286 177.300 -0.062 0.000 1.237 7 P CA -0.588 62.497 63.100 -0.024 0.000 0.793 7 P CB 0.485 32.152 31.700 -0.056 0.000 0.977 8 N N 0.979 119.696 118.700 0.027 0.000 2.483 8 N HA 0.379 5.120 4.740 0.001 0.000 0.267 8 N C -0.662 174.894 175.510 0.076 0.000 0.998 8 N CA -0.560 52.538 53.050 0.080 0.000 0.918 8 N CB 1.043 39.722 38.487 0.320 0.000 1.215 8 N HN 0.271 nan 8.380 nan 0.000 0.500 9 L N 2.692 123.696 121.223 -0.364 0.000 2.334 9 L HA 0.680 5.020 4.340 0.001 0.000 0.270 9 L C -2.255 174.051 176.870 -0.940 0.000 1.018 9 L CA -2.117 52.419 54.840 -0.508 0.000 0.811 9 L CB 1.728 43.451 42.059 -0.560 0.000 1.271 9 L HN 0.278 nan 8.230 nan 0.000 0.443 10 P HA 0.211 nan 4.420 nan 0.000 0.292 10 P C -1.164 175.869 177.300 -0.444 0.000 1.283 10 P CA -0.475 61.914 63.100 -1.186 0.000 0.835 10 P CB 1.981 33.056 31.700 -1.042 0.000 1.017 11 S N 1.897 117.435 115.700 -0.269 0.000 2.536 11 S HA 0.416 4.887 4.470 0.001 0.000 0.287 11 S C 0.598 175.178 174.600 -0.032 0.000 1.101 11 S CA -0.703 57.444 58.200 -0.087 0.000 0.950 11 S CB 1.244 64.449 63.200 0.009 0.000 1.056 11 S HN 0.310 nan 8.310 nan 0.000 0.481 12 R N 1.297 121.767 120.500 -0.052 0.000 2.312 12 R HA 0.270 4.610 4.340 0.001 0.000 0.205 12 R C -0.867 175.411 176.300 -0.037 0.000 0.904 12 R CA 0.298 56.372 56.100 -0.044 0.000 1.052 12 R CB 0.316 30.587 30.300 -0.050 0.000 1.014 12 R HN 0.646 nan 8.270 nan 0.000 0.503 13 D N -1.215 119.181 120.400 -0.006 0.000 2.369 13 D HA 0.018 4.659 4.640 0.001 0.000 0.212 13 D C 0.212 176.585 176.300 0.123 0.000 1.326 13 D CA -0.441 53.563 54.000 0.008 0.000 0.933 13 D CB 0.109 40.905 40.800 -0.007 0.000 1.516 13 D HN -0.144 nan 8.370 nan 0.000 0.557 14 F N 1.090 120.980 119.950 -0.100 0.000 2.154 14 F HA -0.215 4.312 4.527 0.001 0.000 0.301 14 F C 1.738 177.473 175.800 -0.109 0.000 1.087 14 F CA 0.615 58.538 58.000 -0.129 0.000 1.274 14 F CB 0.198 39.153 39.000 -0.076 0.000 1.009 14 F HN 0.409 nan 8.300 nan 0.000 0.485 15 D N 0.276 120.755 120.400 0.131 0.000 2.087 15 D HA -0.153 4.487 4.640 0.001 0.000 0.192 15 D C 2.277 178.595 176.300 0.031 0.000 0.993 15 D CA 1.762 55.797 54.000 0.059 0.000 0.828 15 D CB -0.565 40.259 40.800 0.040 0.000 0.968 15 D HN 0.134 nan 8.370 nan 0.000 0.448 16 S N 0.299 116.011 115.700 0.021 0.000 2.353 16 S HA -0.163 4.307 4.470 0.001 0.000 0.222 16 S C 2.177 176.788 174.600 0.018 0.000 1.035 16 S CA 1.713 59.921 58.200 0.013 0.000 1.025 16 S CB -0.790 62.406 63.200 -0.008 0.000 0.902 16 S HN 0.286 nan 8.310 nan 0.000 0.440 17 T N 2.776 117.302 114.554 -0.045 0.000 2.580 17 T HA -0.172 4.179 4.350 0.001 0.000 0.265 17 T C 2.200 176.920 174.700 0.034 0.000 1.063 17 T CA 1.602 63.646 62.100 -0.094 0.000 1.170 17 T CB -0.852 67.755 68.868 -0.435 0.000 0.863 17 T HN 0.506 nan 8.240 nan 0.000 0.418 18 A N 1.434 124.207 122.820 -0.077 0.000 1.958 18 A HA -0.029 4.291 4.320 0.001 0.000 0.221 18 A C 2.623 180.257 177.584 0.083 0.000 1.178 18 A CA 2.261 54.289 52.037 -0.015 0.000 0.642 18 A CB -1.175 17.799 19.000 -0.042 0.000 0.816 18 A HN 0.568 nan 8.150 nan 0.000 0.453 19 A N -1.443 121.420 122.820 0.072 0.000 1.898 19 A HA -0.017 4.303 4.320 0.001 0.000 0.216 19 A C 2.083 179.714 177.584 0.079 0.000 1.181 19 A CA 1.545 53.621 52.037 0.066 0.000 0.620 19 A CB -0.673 18.357 19.000 0.049 0.000 0.819 19 A HN 0.751 nan 8.150 nan 0.000 0.442 20 F N -0.990 118.923 119.950 -0.061 0.000 2.146 20 F HA -0.140 4.387 4.527 0.001 0.000 0.298 20 F C 1.957 177.646 175.800 -0.185 0.000 1.096 20 F CA 1.588 59.494 58.000 -0.156 0.000 1.275 20 F CB -0.166 38.679 39.000 -0.260 0.000 1.008 20 F HN 0.278 nan 8.300 nan 0.000 0.480 21 Y N 0.092 120.477 120.300 0.141 0.000 2.519 21 Y HA -0.021 4.529 4.550 0.000 0.000 0.287 21 Y C 2.269 178.249 175.900 0.133 0.000 1.128 21 Y CA 0.992 59.136 58.100 0.074 0.000 1.282 21 Y CB -0.388 38.046 38.460 -0.043 0.000 1.027 21 Y HN 0.144 nan 8.280 nan 0.000 0.551 22 E N 0.226 120.543 120.200 0.195 0.000 2.152 22 E HA -0.142 4.208 4.350 0.001 0.000 0.192 22 E C 2.080 178.708 176.600 0.047 0.000 0.983 22 E CA 0.406 56.893 56.400 0.146 0.000 0.818 22 E CB 0.028 29.779 29.700 0.086 0.000 0.758 22 E HN 0.262 nan 8.360 nan 0.000 0.467 23 R N -0.140 120.323 120.500 -0.063 0.000 2.249 23 R HA -0.081 4.259 4.340 0.001 0.000 0.230 23 R C 0.695 176.900 176.300 -0.158 0.000 1.121 23 R CA 0.723 56.732 56.100 -0.151 0.000 0.997 23 R CB 0.064 30.193 30.300 -0.286 0.000 0.867 23 R HN 0.163 nan 8.270 nan 0.000 0.465 24 L N -0.952 120.226 121.223 -0.076 0.000 3.141 24 L HA 0.349 4.689 4.340 0.001 0.000 0.267 24 L C 0.801 177.717 176.870 0.077 0.000 1.281 24 L CA 0.042 54.853 54.840 -0.049 0.000 1.037 24 L CB 1.230 43.278 42.059 -0.018 0.000 1.407 24 L HN 0.194 nan 8.230 nan 0.000 0.566 25 G N -0.476 108.351 108.800 0.046 0.000 2.148 25 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 25 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 25 G C 0.023 174.910 174.900 -0.021 0.000 0.981 25 G CA -0.236 44.861 45.100 -0.005 0.000 0.670 25 G HN 0.229 nan 8.290 nan 0.000 0.528 26 F N 0.975 120.984 119.950 0.098 0.000 2.394 26 F HA 0.603 5.131 4.527 0.001 0.000 0.340 26 F C 1.067 176.918 175.800 0.086 0.000 1.105 26 F CA 0.450 58.525 58.000 0.125 0.000 1.124 26 F CB 1.843 40.968 39.000 0.208 0.000 1.145 26 F HN 0.210 nan 8.300 nan 0.000 0.505 27 G N 3.529 112.468 108.800 0.232 0.000 2.481 27 G HA2 0.608 4.569 3.960 0.001 0.000 0.315 27 G HA3 0.608 4.569 3.960 0.001 0.000 0.315 27 G C -0.957 174.031 174.900 0.147 0.000 1.231 27 G CA -0.879 44.310 45.100 0.149 0.000 0.968 27 G HN 0.563 nan 8.290 nan 0.000 0.482 28 I N 1.540 122.170 120.570 0.099 0.000 2.471 28 I HA 0.070 4.240 4.170 0.001 0.000 0.286 28 I C 0.692 176.864 176.117 0.092 0.000 1.079 28 I CA -0.255 61.093 61.300 0.078 0.000 1.398 28 I CB 1.462 39.482 38.000 0.034 0.000 1.403 28 I HN 0.164 nan 8.210 nan 0.000 0.530 29 V N 6.500 126.491 119.914 0.129 0.000 3.570 29 V HA 0.223 4.343 4.120 0.001 0.000 0.257 29 V C -0.066 176.174 176.094 0.245 0.000 1.272 29 V CA 0.125 62.522 62.300 0.160 0.000 1.079 29 V CB 0.108 32.032 31.823 0.168 0.000 0.829 29 V HN 0.685 nan 8.190 nan 0.000 0.454 30 F N 0.825 120.823 119.950 0.081 0.000 2.660 30 F HA 0.611 5.138 4.527 0.000 0.000 0.320 30 F C -1.038 174.824 175.800 0.103 0.000 1.099 30 F CA -0.844 57.218 58.000 0.105 0.000 1.061 30 F CB 1.096 40.183 39.000 0.145 0.000 1.300 30 F HN -0.100 nan 8.300 nan 0.000 0.479 31 R N 5.131 125.162 120.500 -0.782 0.000 2.512 31 R HA 0.341 4.682 4.340 0.001 0.000 0.291 31 R C -1.875 174.146 176.300 -0.466 0.000 1.097 31 R CA -0.408 55.459 56.100 -0.389 0.000 0.940 31 R CB 1.578 31.797 30.300 -0.136 0.000 1.198 31 R HN 0.806 nan 8.270 nan 0.000 0.429 32 D N 2.184 122.563 120.400 -0.036 0.000 2.538 32 D HA 0.488 5.129 4.640 0.001 0.000 0.262 32 D C 0.584 177.053 176.300 0.282 0.000 1.186 32 D CA 0.204 54.298 54.000 0.157 0.000 1.090 32 D CB 1.619 42.722 40.800 0.506 0.000 1.187 32 D HN 0.517 nan 8.370 nan 0.000 0.614 33 A N -1.330 121.635 122.820 0.242 0.000 2.140 33 A HA 0.334 4.654 4.320 0.001 0.000 0.209 33 A C 1.432 179.066 177.584 0.084 0.000 1.181 33 A CA 1.092 53.192 52.037 0.105 0.000 0.824 33 A CB 0.140 19.173 19.000 0.055 0.000 0.879 33 A HN 0.441 nan 8.150 nan 0.000 0.480 34 G N -2.620 106.371 108.800 0.319 0.000 3.192 34 G HA2 0.342 4.302 3.960 0.001 0.000 0.239 34 G HA3 0.342 4.302 3.960 0.001 0.000 0.239 34 G C -0.030 175.376 174.900 0.843 0.000 1.084 34 G CA -0.188 45.151 45.100 0.399 0.000 0.784 34 G HN 0.335 nan 8.290 nan 0.000 0.540 35 W N -0.202 121.507 121.300 0.682 0.000 3.083 35 W HA 0.704 5.364 4.660 0.000 0.000 0.333 35 W C -1.745 175.001 176.519 0.379 0.000 1.217 35 W CA -1.043 56.654 57.345 0.586 0.000 1.170 35 W CB 2.160 31.890 29.460 0.449 0.000 1.437 35 W HN -0.088 nan 8.180 nan 0.000 0.557 36 M N 5.113 124.546 119.600 -0.279 0.000 2.307 36 M HA 0.441 4.921 4.480 0.001 0.000 0.279 36 M C -2.364 173.800 176.300 -0.225 0.000 1.080 36 M CA -0.189 54.900 55.300 -0.351 0.000 0.964 36 M CB 1.707 33.623 32.600 -1.139 0.000 1.825 36 M HN 0.258 nan 8.290 nan 0.000 0.489 37 I N 5.805 126.421 120.570 0.077 0.000 2.389 37 I HA 0.482 4.652 4.170 0.001 0.000 0.288 37 I C -1.053 175.131 176.117 0.111 0.000 0.999 37 I CA -0.702 60.658 61.300 0.101 0.000 1.129 37 I CB 1.726 39.869 38.000 0.239 0.000 1.288 37 I HN 0.643 nan 8.210 nan 0.000 0.444 38 L N 5.661 126.949 121.223 0.109 0.000 2.330 38 L HA 0.647 4.987 4.340 0.001 0.000 0.271 38 L C -0.526 176.548 176.870 0.340 0.000 1.013 38 L CA -0.645 54.317 54.840 0.203 0.000 0.816 38 L CB 1.969 44.102 42.059 0.124 0.000 1.287 38 L HN 0.586 nan 8.230 nan 0.000 0.435 39 Q N 2.296 122.362 119.800 0.443 0.000 2.268 39 Q HA 0.340 4.680 4.340 0.001 0.000 0.266 39 Q C -1.299 174.676 176.000 -0.041 0.000 1.006 39 Q CA -0.721 55.252 55.803 0.282 0.000 0.824 39 Q CB 2.023 30.845 28.738 0.140 0.000 1.306 39 Q HN 0.444 nan 8.270 nan 0.000 0.424 40 R N 3.052 123.283 120.500 -0.448 0.000 2.564 40 R HA 0.450 4.791 4.340 0.001 0.000 0.282 40 R C -0.040 176.078 176.300 -0.303 0.000 1.573 40 R CA 0.870 56.546 56.100 -0.708 0.000 1.588 40 R CB 0.411 29.698 30.300 -1.689 0.000 1.154 40 R HN 1.017 nan 8.270 nan 0.000 0.606 41 G N 2.874 111.588 108.800 -0.143 0.000 2.520 41 G HA2 -0.304 3.657 3.960 0.001 0.000 0.248 41 G HA3 -0.304 3.657 3.960 0.001 0.000 0.248 41 G C 0.266 175.148 174.900 -0.030 0.000 1.161 41 G CA 0.205 45.265 45.100 -0.067 0.000 0.946 41 G HN 0.480 nan 8.290 nan 0.000 0.565 42 D N 1.087 121.479 120.400 -0.013 0.000 2.347 42 D HA 0.121 4.761 4.640 0.001 0.000 0.213 42 D C 1.361 177.679 176.300 0.030 0.000 0.985 42 D CA 0.355 54.362 54.000 0.010 0.000 0.879 42 D CB -0.016 40.790 40.800 0.011 0.000 0.919 42 D HN 0.386 nan 8.370 nan 0.000 0.526 43 L N 1.154 122.394 121.223 0.029 0.000 2.418 43 L HA 0.230 4.570 4.340 0.001 0.000 0.274 43 L C 0.260 177.240 176.870 0.184 0.000 1.135 43 L CA 0.116 55.022 54.840 0.109 0.000 0.870 43 L CB 0.498 42.648 42.059 0.152 0.000 1.154 43 L HN -0.137 nan 8.230 nan 0.000 0.462 44 M N 5.399 125.096 119.600 0.162 0.000 2.165 44 M HA 0.514 4.995 4.480 0.001 0.000 0.283 44 M C -1.645 174.685 176.300 0.051 0.000 0.978 44 M CA -0.279 55.105 55.300 0.141 0.000 0.948 44 M CB 1.374 34.026 32.600 0.088 0.000 1.599 44 M HN 0.433 nan 8.290 nan 0.000 0.450 45 L N 3.173 124.385 121.223 -0.019 0.000 2.313 45 L HA 0.717 5.057 4.340 0.001 0.000 0.268 45 L C -0.482 176.170 176.870 -0.363 0.000 1.010 45 L CA -0.798 53.870 54.840 -0.287 0.000 0.814 45 L CB 2.141 43.874 42.059 -0.542 0.000 1.304 45 L HN 0.632 nan 8.230 nan 0.000 0.441 46 E N 0.741 120.577 120.200 -0.607 0.000 2.292 46 E HA 0.546 4.897 4.350 0.001 0.000 0.272 46 E C -1.741 174.224 176.600 -1.057 0.000 0.881 46 E CA -0.531 55.507 56.400 -0.603 0.000 0.754 46 E CB 2.731 32.324 29.700 -0.179 0.000 1.201 46 E HN 0.209 nan 8.360 nan 0.000 0.425 47 F N 1.768 121.178 119.950 -0.900 0.000 2.561 47 F HA 0.574 5.101 4.527 0.000 0.000 0.321 47 F C -0.347 174.971 175.800 -0.803 0.000 1.065 47 F CA -1.009 56.502 58.000 -0.814 0.000 0.934 47 F CB 1.254 39.812 39.000 -0.737 0.000 1.215 47 F HN 0.362 nan 8.300 nan 0.000 0.471 48 F N 0.135 119.994 119.950 -0.151 0.000 2.588 48 F HA 0.877 5.404 4.527 0.000 0.000 0.314 48 F C -0.587 175.402 175.800 0.315 0.000 1.069 48 F CA -2.020 56.069 58.000 0.149 0.000 0.931 48 F CB 0.808 39.897 39.000 0.150 0.000 1.260 48 F HN 0.579 nan 8.300 nan 0.000 0.465 49 A N 1.743 124.831 122.820 0.445 0.000 2.476 49 A HA 0.282 4.602 4.320 0.001 0.000 0.275 49 A C -0.680 177.069 177.584 0.275 0.000 1.133 49 A CA 0.121 52.246 52.037 0.147 0.000 0.797 49 A CB -0.815 18.148 19.000 -0.063 0.000 1.081 49 A HN 0.850 nan 8.150 nan 0.000 0.510 50 H N 5.333 124.429 119.070 0.043 0.000 2.439 50 H HA 0.288 4.844 4.556 0.000 0.000 0.230 50 H C -2.053 173.284 175.328 0.015 0.000 1.420 50 H CA -2.062 54.029 56.048 0.073 0.000 1.305 50 H CB 0.656 30.425 29.762 0.012 0.000 1.667 50 H HN 0.433 nan 8.280 nan 0.000 0.515 51 P HA -0.077 nan 4.420 nan 0.000 0.218 51 P C 1.226 178.547 177.300 0.035 0.000 1.148 51 P CA 1.252 64.382 63.100 0.050 0.000 0.822 51 P CB 0.032 31.756 31.700 0.040 0.000 0.784 52 G N 0.118 108.991 108.800 0.121 0.000 3.474 52 G HA2 0.313 4.274 3.960 0.001 0.000 0.269 52 G HA3 0.313 4.274 3.960 0.001 0.000 0.269 52 G C 0.143 175.020 174.900 -0.037 0.000 1.339 52 G CA -0.229 44.920 45.100 0.081 0.000 1.258 52 G HN 0.275 nan 8.290 nan 0.000 0.560 53 L N -1.079 119.984 121.223 -0.268 0.000 2.360 53 L HA 0.716 5.057 4.340 0.001 0.000 0.271 53 L C -1.137 175.639 176.870 -0.157 0.000 1.057 53 L CA -0.924 53.667 54.840 -0.413 0.000 0.803 53 L CB 2.116 43.731 42.059 -0.740 0.000 1.207 53 L HN -0.092 nan 8.230 nan 0.000 0.445 54 D N 3.571 123.919 120.400 -0.086 0.000 2.453 54 D HA 0.401 5.041 4.640 0.001 0.000 0.238 54 D C -2.081 174.169 176.300 -0.083 0.000 1.088 54 D CA -2.159 51.814 54.000 -0.045 0.000 0.854 54 D CB 1.987 42.791 40.800 0.006 0.000 1.076 54 D HN 0.360 nan 8.370 nan 0.000 0.533 55 P HA -0.042 nan 4.420 nan 0.000 0.226 55 P C 1.223 178.312 177.300 -0.352 0.000 1.146 55 P CA 0.798 63.668 63.100 -0.385 0.000 0.773 55 P CB 0.344 31.540 31.700 -0.840 0.000 0.772 56 L N -2.344 118.768 121.223 -0.185 0.000 2.463 56 L HA 0.199 4.539 4.340 0.001 0.000 0.219 56 L C 2.062 178.906 176.870 -0.043 0.000 1.088 56 L CA 0.625 55.404 54.840 -0.102 0.000 0.849 56 L CB -0.372 41.674 42.059 -0.021 0.000 1.012 56 L HN -0.105 nan 8.230 nan 0.000 0.468 57 A N -0.856 121.965 122.820 0.003 0.000 2.303 57 A HA 0.097 4.418 4.320 0.001 0.000 0.217 57 A C 1.180 178.866 177.584 0.170 0.000 1.205 57 A CA 0.063 52.151 52.037 0.085 0.000 0.875 57 A CB -0.010 19.051 19.000 0.101 0.000 0.910 57 A HN 0.249 nan 8.150 nan 0.000 0.501 58 S N -1.200 114.568 115.700 0.113 0.000 2.549 58 S HA 0.144 4.614 4.470 0.001 0.000 0.283 58 S C -0.105 174.588 174.600 0.155 0.000 1.320 58 S CA -0.107 58.221 58.200 0.215 0.000 1.058 58 S CB 0.066 63.401 63.200 0.224 0.000 0.882 58 S HN 0.427 nan 8.310 nan 0.000 0.498 59 W N 3.688 124.919 121.300 -0.114 0.000 3.102 59 W HA 0.418 5.079 4.660 0.001 0.000 0.401 59 W C -0.496 175.904 176.519 -0.197 0.000 1.070 59 W CA -1.058 56.193 57.345 -0.158 0.000 1.921 59 W CB -0.189 29.144 29.460 -0.211 0.000 1.118 59 W HN 0.564 nan 8.180 nan 0.000 0.647 60 F N 1.961 122.021 119.950 0.183 0.000 2.443 60 F HA 0.366 4.893 4.527 0.000 0.000 0.353 60 F C 1.163 177.000 175.800 0.062 0.000 1.101 60 F CA 0.405 58.479 58.000 0.124 0.000 1.226 60 F CB 0.827 39.887 39.000 0.099 0.000 1.140 60 F HN -0.192 nan 8.300 nan 0.000 0.557 61 S N 2.187 118.045 115.700 0.264 0.000 2.611 61 S HA 0.719 5.190 4.470 0.001 0.000 0.270 61 S C -1.005 173.664 174.600 0.115 0.000 1.131 61 S CA -0.985 57.303 58.200 0.147 0.000 0.826 61 S CB 1.036 64.286 63.200 0.084 0.000 1.095 61 S HN 1.151 nan 8.310 nan 0.000 0.461 62 C N -0.283 119.064 119.300 0.078 0.000 3.323 62 C HA 0.935 5.396 4.460 0.001 0.000 0.324 62 C C -0.679 174.336 174.990 0.041 0.000 1.428 62 C CA -0.683 58.364 59.018 0.049 0.000 1.368 62 C CB 0.705 28.460 27.740 0.025 0.000 1.731 62 C HN 1.156 nan 8.230 nan 0.000 0.455 63 C N 1.704 121.018 119.300 0.024 0.000 2.340 63 C HA 0.670 5.130 4.460 0.001 0.000 0.323 63 C C -0.280 174.720 174.990 0.016 0.000 1.260 63 C CA -0.384 58.645 59.018 0.020 0.000 1.464 63 C CB 0.127 27.864 27.740 -0.005 0.000 2.156 63 C HN 0.825 nan 8.230 nan 0.000 0.476 64 L N 4.160 125.391 121.223 0.013 0.000 2.277 64 L HA 0.442 4.782 4.340 0.001 0.000 0.284 64 L C 0.261 177.109 176.870 -0.037 0.000 1.028 64 L CA -0.105 54.723 54.840 -0.020 0.000 0.835 64 L CB 0.464 42.482 42.059 -0.068 0.000 1.215 64 L HN 0.667 nan 8.230 nan 0.000 0.425 65 R N 4.810 125.299 120.500 -0.018 0.000 2.391 65 R HA 0.458 4.798 4.340 0.001 0.000 0.310 65 R C -0.774 175.514 176.300 -0.020 0.000 1.174 65 R CA -0.342 55.756 56.100 -0.005 0.000 1.118 65 R CB 0.425 30.731 30.300 0.011 0.000 1.134 65 R HN 0.485 nan 8.270 nan 0.000 0.524 66 L N 0.799 121.998 121.223 -0.040 0.000 2.375 66 L HA 0.330 4.670 4.340 0.001 0.000 0.268 66 L C 0.878 177.751 176.870 0.004 0.000 1.058 66 L CA -0.831 53.986 54.840 -0.038 0.000 0.803 66 L CB 1.025 43.024 42.059 -0.100 0.000 1.212 66 L HN 0.305 nan 8.230 nan 0.000 0.451 67 D N -0.182 120.228 120.400 0.016 0.000 2.149 67 D HA -0.100 4.541 4.640 0.001 0.000 0.201 67 D C 0.273 176.597 176.300 0.040 0.000 0.972 67 D CA 1.483 55.500 54.000 0.027 0.000 0.835 67 D CB 0.198 41.014 40.800 0.027 0.000 0.966 67 D HN 0.498 nan 8.370 nan 0.000 0.476 68 D N 0.261 120.696 120.400 0.057 0.000 2.441 68 D HA 0.016 4.657 4.640 0.001 0.000 0.287 68 D C 1.130 177.501 176.300 0.118 0.000 1.198 68 D CA -0.432 53.615 54.000 0.079 0.000 0.894 68 D CB 0.404 41.254 40.800 0.084 0.000 1.070 68 D HN -0.145 nan 8.370 nan 0.000 0.499 69 L N 3.333 124.613 121.223 0.096 0.000 2.043 69 L HA -0.059 4.281 4.340 0.001 0.000 0.212 69 L C 1.892 178.888 176.870 0.209 0.000 1.075 69 L CA 2.536 57.454 54.840 0.129 0.000 0.752 69 L CB -0.835 41.269 42.059 0.074 0.000 0.891 69 L HN 0.299 nan 8.230 nan 0.000 0.432 70 A N -0.115 122.794 122.820 0.149 0.000 1.849 70 A HA -0.310 4.010 4.320 0.001 0.000 0.217 70 A C 2.278 179.993 177.584 0.220 0.000 1.202 70 A CA 2.132 54.267 52.037 0.165 0.000 0.629 70 A CB -1.164 17.895 19.000 0.098 0.000 0.834 70 A HN 0.683 nan 8.150 nan 0.000 0.447 71 E N -0.928 119.373 120.200 0.168 0.000 2.048 71 E HA -0.296 4.054 4.350 0.001 0.000 0.202 71 E C 1.942 178.646 176.600 0.173 0.000 1.021 71 E CA 2.014 58.499 56.400 0.141 0.000 0.825 71 E CB -0.528 29.240 29.700 0.113 0.000 0.756 71 E HN 0.539 nan 8.360 nan 0.000 0.454 72 F N 0.618 120.624 119.950 0.093 0.000 2.063 72 F HA -0.311 4.216 4.527 0.000 0.000 0.298 72 F C 2.503 178.372 175.800 0.115 0.000 1.109 72 F CA 2.383 60.442 58.000 0.098 0.000 1.212 72 F CB -0.796 38.277 39.000 0.123 0.000 0.973 72 F HN 0.204 nan 8.300 nan 0.000 0.480 73 Y N 0.859 121.326 120.300 0.278 0.000 2.207 73 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 73 Y C 2.611 178.522 175.900 0.018 0.000 1.156 73 Y CA 2.000 60.195 58.100 0.159 0.000 1.182 73 Y CB -0.571 37.990 38.460 0.168 0.000 0.979 73 Y HN 0.005 nan 8.280 nan 0.000 0.521 74 R N 0.038 120.577 120.500 0.064 0.000 2.105 74 R HA -0.195 4.146 4.340 0.001 0.000 0.239 74 R C 2.410 178.609 176.300 -0.169 0.000 1.135 74 R CA 2.005 58.078 56.100 -0.045 0.000 0.967 74 R CB -0.144 30.173 30.300 0.028 0.000 0.861 74 R HN 0.531 nan 8.270 nan 0.000 0.442 75 Q N -0.453 119.224 119.800 -0.205 0.000 1.993 75 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 75 Q C 2.424 178.226 176.000 -0.329 0.000 0.984 75 Q CA 1.756 57.397 55.803 -0.270 0.000 0.837 75 Q CB -0.517 28.008 28.738 -0.355 0.000 0.902 75 Q HN 0.436 nan 8.270 nan 0.000 0.423 76 C N 1.448 120.494 119.300 -0.424 0.000 2.396 76 C HA -0.125 4.335 4.460 0.001 0.000 0.277 76 C C 2.565 177.349 174.990 -0.344 0.000 1.231 76 C CA 0.534 59.323 59.018 -0.382 0.000 1.775 76 C CB -0.819 26.726 27.740 -0.326 0.000 2.036 76 C HN 0.383 nan 8.230 nan 0.000 0.484 77 K N 1.491 121.642 120.400 -0.416 0.000 2.026 77 K HA -0.105 4.215 4.320 0.001 0.000 0.208 77 K C 2.461 178.936 176.600 -0.209 0.000 1.048 77 K CA 1.992 58.081 56.287 -0.330 0.000 0.929 77 K CB -0.836 31.457 32.500 -0.345 0.000 0.713 77 K HN 0.659 nan 8.250 nan 0.000 0.439 78 S N 0.801 116.385 115.700 -0.193 0.000 2.399 78 S HA -0.104 4.367 4.470 0.001 0.000 0.231 78 S C 1.871 176.385 174.600 -0.144 0.000 1.022 78 S CA 1.312 59.425 58.200 -0.144 0.000 0.983 78 S CB -0.684 62.439 63.200 -0.128 0.000 0.803 78 S HN 0.098 nan 8.310 nan 0.000 0.480 79 V N -1.444 118.361 119.914 -0.182 0.000 3.623 79 V HA 0.562 4.683 4.120 0.001 0.000 0.274 79 V C 1.512 177.512 176.094 -0.157 0.000 1.244 79 V CA 0.285 62.477 62.300 -0.180 0.000 1.182 79 V CB -1.341 30.336 31.823 -0.244 0.000 0.925 79 V HN 0.904 nan 8.190 nan 0.000 0.462 80 G N 0.392 109.112 108.800 -0.134 0.000 2.141 80 G HA2 -0.214 3.747 3.960 0.001 0.000 0.242 80 G HA3 -0.214 3.747 3.960 0.001 0.000 0.242 80 G C -0.023 174.826 174.900 -0.085 0.000 0.982 80 G CA 0.106 45.147 45.100 -0.100 0.000 0.662 80 G HN 0.595 nan 8.290 nan 0.000 0.527 81 I N 0.850 121.358 120.570 -0.104 0.000 2.598 81 I HA 0.148 4.318 4.170 0.001 0.000 0.284 81 I C 0.967 177.061 176.117 -0.040 0.000 1.140 81 I CA -0.192 61.076 61.300 -0.052 0.000 1.420 81 I CB 0.843 38.812 38.000 -0.052 0.000 1.387 81 I HN 0.059 nan 8.210 nan 0.000 0.553 82 Q N 5.191 124.986 119.800 -0.008 0.000 2.332 82 Q HA 0.041 4.381 4.340 0.001 0.000 0.263 82 Q C 0.327 176.333 176.000 0.011 0.000 0.979 82 Q CA 0.496 56.295 55.803 -0.006 0.000 0.885 82 Q CB 0.613 29.350 28.738 -0.002 0.000 1.218 82 Q HN 0.412 nan 8.270 nan 0.000 0.405 83 E N 1.585 121.785 120.200 0.000 0.000 2.311 83 E HA 0.037 4.387 4.350 0.001 0.000 0.198 83 E C -0.228 176.371 176.600 -0.001 0.000 1.115 83 E CA -0.100 56.305 56.400 0.007 0.000 1.140 83 E CB 0.444 30.140 29.700 -0.006 0.000 1.204 83 E HN 0.577 nan 8.360 nan 0.000 0.446 84 T N -1.482 113.082 114.554 0.017 0.000 2.732 84 T HA 0.096 4.446 4.350 0.001 0.000 0.287 84 T C 0.991 175.720 174.700 0.049 0.000 0.993 84 T CA -0.008 62.105 62.100 0.021 0.000 0.966 84 T CB 1.376 70.254 68.868 0.017 0.000 1.047 84 T HN -0.031 nan 8.240 nan 0.000 0.527 85 S N 0.197 115.928 115.700 0.051 0.000 2.603 85 S HA 0.406 4.877 4.470 0.001 0.000 0.232 85 S C -0.140 174.501 174.600 0.068 0.000 1.016 85 S CA -0.434 57.811 58.200 0.076 0.000 0.976 85 S CB 0.219 63.462 63.200 0.073 0.000 0.921 85 S HN 0.573 nan 8.310 nan 0.000 0.516 86 S N 0.428 116.162 115.700 0.057 0.000 2.542 86 S HA 0.746 5.216 4.470 0.001 0.000 0.293 86 S C 0.078 174.717 174.600 0.064 0.000 1.089 86 S CA -0.071 58.163 58.200 0.057 0.000 0.961 86 S CB 1.579 64.801 63.200 0.037 0.000 1.062 86 S HN 0.740 nan 8.310 nan 0.000 0.483 87 G N 1.336 110.198 108.800 0.103 0.000 2.888 87 G HA2 -0.088 3.873 3.960 0.001 0.000 0.441 87 G HA3 -0.088 3.873 3.960 0.001 0.000 0.441 87 G C -1.222 173.787 174.900 0.180 0.000 1.461 87 G CA 0.185 45.347 45.100 0.104 0.000 0.897 87 G HN 1.307 nan 8.290 nan 0.000 0.547 88 Y N -2.330 117.963 120.300 -0.013 0.000 2.562 88 Y HA 0.832 5.383 4.550 0.000 0.000 0.345 88 Y C -2.188 173.691 175.900 -0.035 0.000 1.045 88 Y CA -2.679 55.407 58.100 -0.022 0.000 1.028 88 Y CB 0.565 39.000 38.460 -0.041 0.000 1.297 88 Y HN 0.653 nan 8.280 nan 0.000 0.463 89 P HA 0.628 nan 4.420 nan 0.000 0.279 89 P C -1.362 176.003 177.300 0.108 0.000 1.252 89 P CA -0.662 62.501 63.100 0.105 0.000 0.811 89 P CB 1.681 33.417 31.700 0.060 0.000 1.035 90 R N 0.352 120.931 120.500 0.131 0.000 2.716 90 R HA 0.819 5.159 4.340 0.001 0.000 0.271 90 R C -0.811 175.578 176.300 0.148 0.000 1.028 90 R CA -1.095 55.075 56.100 0.117 0.000 0.883 90 R CB 0.985 31.349 30.300 0.107 0.000 1.250 90 R HN 0.495 nan 8.270 nan 0.000 0.465 91 I N -2.462 118.196 120.570 0.146 0.000 2.730 91 I HA 0.590 4.760 4.170 0.001 0.000 0.298 91 I C -1.237 175.041 176.117 0.269 0.000 1.089 91 I CA -1.062 60.371 61.300 0.222 0.000 1.041 91 I CB 2.527 40.641 38.000 0.190 0.000 1.235 91 I HN 0.760 nan 8.210 nan 0.000 0.423 92 H N 3.533 122.748 119.070 0.242 0.000 2.529 92 H HA 0.770 5.326 4.556 0.000 0.000 0.348 92 H C -0.063 175.352 175.328 0.146 0.000 1.079 92 H CA -0.419 55.734 56.048 0.175 0.000 1.198 92 H CB 1.830 31.650 29.762 0.097 0.000 1.521 92 H HN 1.044 nan 8.280 nan 0.000 0.514 93 A N 5.300 128.195 122.820 0.124 0.000 2.536 93 A HA 0.168 4.489 4.320 0.001 0.000 0.234 93 A C -2.228 175.254 177.584 -0.171 0.000 1.076 93 A CA -0.981 50.912 52.037 -0.241 0.000 0.769 93 A CB -0.399 18.525 19.000 -0.126 0.000 1.020 93 A HN 0.639 nan 8.150 nan 0.000 0.508 94 P HA 0.184 nan 4.420 nan 0.000 0.262 94 P C -0.574 176.660 177.300 -0.111 0.000 1.199 94 P CA 0.576 63.550 63.100 -0.210 0.000 0.763 94 P CB 0.369 31.930 31.700 -0.233 0.000 0.790 95 E N 1.992 122.141 120.200 -0.086 0.000 2.234 95 E HA 0.294 4.644 4.350 0.001 0.000 0.266 95 E C -0.792 175.713 176.600 -0.159 0.000 0.877 95 E CA -1.225 55.122 56.400 -0.088 0.000 0.758 95 E CB 1.442 31.108 29.700 -0.056 0.000 1.170 95 E HN 0.243 nan 8.360 nan 0.000 0.415 96 L N 4.218 125.343 121.223 -0.165 0.000 2.615 96 L HA -0.036 4.304 4.340 0.001 0.000 0.271 96 L C -0.261 176.421 176.870 -0.313 0.000 1.183 96 L CA 0.715 55.411 54.840 -0.239 0.000 0.933 96 L CB 0.124 42.077 42.059 -0.176 0.000 1.199 96 L HN 0.448 nan 8.230 nan 0.000 0.487 97 Q N 3.187 122.659 119.800 -0.547 0.000 2.312 97 Q HA 0.013 4.353 4.340 0.001 0.000 0.236 97 Q C 0.833 176.483 176.000 -0.583 0.000 0.965 97 Q CA -0.122 55.288 55.803 -0.656 0.000 0.894 97 Q CB 1.067 29.085 28.738 -1.199 0.000 1.225 97 Q HN 0.674 nan 8.270 nan 0.000 0.478 98 E N 1.565 121.594 120.200 -0.285 0.000 2.333 98 E HA -0.167 4.184 4.350 0.001 0.000 0.200 98 E C 0.751 177.344 176.600 -0.013 0.000 1.010 98 E CA 1.426 57.775 56.400 -0.085 0.000 0.841 98 E CB 0.146 29.876 29.700 0.050 0.000 0.757 98 E HN 0.642 nan 8.360 nan 0.000 0.508 99 W N -1.676 119.616 121.300 -0.014 0.000 3.330 99 W HA 0.485 5.145 4.660 0.000 0.000 0.348 99 W C 0.708 177.222 176.519 -0.008 0.000 1.205 99 W CA 0.228 57.568 57.345 -0.010 0.000 1.841 99 W CB -0.481 28.974 29.460 -0.009 0.000 1.084 99 W HN 0.161 nan 8.180 nan 0.000 0.665 100 G N 1.044 109.696 108.800 -0.246 0.000 2.141 100 G HA2 -0.154 3.806 3.960 0.001 0.000 0.242 100 G HA3 -0.154 3.806 3.960 0.001 0.000 0.242 100 G C 0.270 174.987 174.900 -0.305 0.000 0.982 100 G CA -0.118 44.865 45.100 -0.195 0.000 0.662 100 G HN 0.708 nan 8.290 nan 0.000 0.527 101 G N -0.965 107.345 108.800 -0.817 0.000 2.453 101 G HA2 0.667 4.628 3.960 0.001 0.000 0.323 101 G HA3 0.667 4.628 3.960 0.001 0.000 0.323 101 G C -0.386 174.062 174.900 -0.754 0.000 1.198 101 G CA 0.202 44.856 45.100 -0.744 0.000 0.959 101 G HN 0.548 nan 8.290 nan 0.000 0.482 102 T N 2.345 116.703 114.554 -0.326 0.000 2.743 102 T HA 0.530 4.880 4.350 0.001 0.000 0.293 102 T C 0.112 174.751 174.700 -0.103 0.000 0.945 102 T CA -0.137 61.832 62.100 -0.218 0.000 1.030 102 T CB 0.765 69.559 68.868 -0.123 0.000 0.912 102 T HN 0.599 nan 8.240 nan 0.000 0.483 103 M N 2.725 122.273 119.600 -0.088 0.000 2.433 103 M HA 0.772 5.253 4.480 0.001 0.000 0.290 103 M C -1.857 174.450 176.300 0.012 0.000 1.173 103 M CA -0.929 54.393 55.300 0.037 0.000 0.905 103 M CB 1.950 34.670 32.600 0.200 0.000 1.692 103 M HN 0.614 nan 8.290 nan 0.000 0.462 104 A N 2.688 125.538 122.820 0.050 0.000 2.311 104 A HA 0.958 5.279 4.320 0.001 0.000 0.334 104 A C -0.834 176.838 177.584 0.147 0.000 1.139 104 A CA -0.508 51.573 52.037 0.073 0.000 0.830 104 A CB 1.295 20.346 19.000 0.084 0.000 1.234 104 A HN 1.129 nan 8.150 nan 0.000 0.483 105 A N 0.720 123.654 122.820 0.190 0.000 2.303 105 A HA 0.645 4.965 4.320 0.001 0.000 0.320 105 A C -1.042 176.683 177.584 0.234 0.000 1.192 105 A CA -0.372 51.773 52.037 0.178 0.000 0.821 105 A CB 0.640 19.710 19.000 0.116 0.000 1.188 105 A HN 1.396 nan 8.150 nan 0.000 0.492 106 L N 3.552 124.903 121.223 0.214 0.000 2.362 106 L HA 0.748 5.089 4.340 0.001 0.000 0.275 106 L C -1.148 175.826 176.870 0.172 0.000 0.998 106 L CA -0.337 54.641 54.840 0.230 0.000 0.820 106 L CB 2.032 44.267 42.059 0.292 0.000 1.270 106 L HN 0.412 nan 8.230 nan 0.000 0.415 107 V N 4.318 124.321 119.914 0.148 0.000 2.487 107 V HA 0.490 4.610 4.120 0.001 0.000 0.298 107 V C -0.662 175.450 176.094 0.030 0.000 1.028 107 V CA -0.698 61.655 62.300 0.088 0.000 0.860 107 V CB 1.707 33.582 31.823 0.087 0.000 0.991 107 V HN 0.888 nan 8.190 nan 0.000 0.427 108 D N 5.912 126.262 120.400 -0.084 0.000 2.478 108 D HA 0.407 5.047 4.640 0.001 0.000 0.263 108 D C -1.796 174.348 176.300 -0.261 0.000 1.153 108 D CA -2.212 51.546 54.000 -0.403 0.000 1.038 108 D CB 0.767 41.274 40.800 -0.488 0.000 1.120 108 D HN 0.268 nan 8.370 nan 0.000 0.564 109 P HA -0.115 nan 4.420 nan 0.000 0.223 109 P C 0.093 177.426 177.300 0.055 0.000 1.144 109 P CA 1.061 64.108 63.100 -0.089 0.000 0.783 109 P CB 0.216 31.781 31.700 -0.226 0.000 0.771 110 D N -1.438 118.904 120.400 -0.098 0.000 2.363 110 D HA 0.150 4.790 4.640 0.001 0.000 0.214 110 D C 1.400 177.562 176.300 -0.230 0.000 1.093 110 D CA 0.561 54.485 54.000 -0.126 0.000 0.837 110 D CB 0.269 40.987 40.800 -0.137 0.000 0.948 110 D HN 0.163 nan 8.370 nan 0.000 0.507 111 G N 1.323 109.935 108.800 -0.314 0.000 2.157 111 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 111 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 111 G C 0.590 175.402 174.900 -0.146 0.000 0.979 111 G CA 0.195 45.053 45.100 -0.403 0.000 0.650 111 G HN 0.262 nan 8.290 nan 0.000 0.529 112 T N 0.794 115.313 114.554 -0.058 0.000 2.907 112 T HA 0.475 4.825 4.350 0.001 0.000 0.298 112 T C 0.182 174.913 174.700 0.053 0.000 1.017 112 T CA 0.212 62.339 62.100 0.045 0.000 1.118 112 T CB 1.560 70.472 68.868 0.074 0.000 0.948 112 T HN 0.776 nan 8.240 nan 0.000 0.531 113 L N 5.178 126.444 121.223 0.071 0.000 2.265 113 L HA 0.557 4.897 4.340 0.001 0.000 0.289 113 L C -1.375 175.553 176.870 0.096 0.000 1.033 113 L CA -0.386 54.496 54.840 0.070 0.000 0.814 113 L CB 0.332 42.412 42.059 0.034 0.000 1.203 113 L HN 0.426 nan 8.230 nan 0.000 0.423 114 L N 5.869 127.167 121.223 0.126 0.000 2.265 114 L HA 0.525 4.865 4.340 0.001 0.000 0.289 114 L C 0.245 177.192 176.870 0.128 0.000 1.033 114 L CA -0.082 54.839 54.840 0.136 0.000 0.814 114 L CB 1.223 43.399 42.059 0.195 0.000 1.203 114 L HN 0.548 nan 8.230 nan 0.000 0.423 115 R N 4.050 124.608 120.500 0.097 0.000 2.265 115 R HA 0.526 4.866 4.340 0.001 0.000 0.314 115 R C -0.997 175.359 176.300 0.094 0.000 1.053 115 R CA -0.413 55.747 56.100 0.100 0.000 0.931 115 R CB 0.680 31.029 30.300 0.082 0.000 1.024 115 R HN 0.516 nan 8.270 nan 0.000 0.457 116 L N 6.085 127.374 121.223 0.110 0.000 2.283 116 L HA 0.447 4.787 4.340 0.001 0.000 0.281 116 L C -0.182 176.737 176.870 0.082 0.000 1.033 116 L CA -0.420 54.462 54.840 0.070 0.000 0.848 116 L CB 0.673 42.795 42.059 0.105 0.000 1.226 116 L HN 0.478 nan 8.230 nan 0.000 0.429 117 I N 2.408 123.024 120.570 0.077 0.000 2.428 117 I HA 0.199 4.369 4.170 0.001 0.000 0.296 117 I C 0.240 176.397 176.117 0.068 0.000 0.985 117 I CA -0.575 60.794 61.300 0.115 0.000 1.260 117 I CB 1.812 39.911 38.000 0.165 0.000 1.389 117 I HN 0.532 nan 8.210 nan 0.000 0.484 118 Q N 5.873 125.714 119.800 0.068 0.000 2.349 118 Q HA 0.196 4.537 4.340 0.001 0.000 0.254 118 Q C -0.682 175.348 176.000 0.050 0.000 0.980 118 Q CA -0.294 55.536 55.803 0.045 0.000 0.924 118 Q CB 0.402 29.156 28.738 0.027 0.000 1.209 118 Q HN 0.388 nan 8.270 nan 0.000 0.445 119 N N 3.287 122.011 118.700 0.040 0.000 2.357 119 N HA -0.071 4.669 4.740 0.001 0.000 0.257 119 N C -0.225 175.306 175.510 0.036 0.000 1.250 119 N CA 0.297 53.370 53.050 0.038 0.000 0.862 119 N CB 0.535 39.038 38.487 0.028 0.000 1.066 119 N HN 0.738 nan 8.380 nan 0.000 0.468 120 E N 0.000 120.223 120.200 0.039 0.000 2.725 120 E HA 0.000 4.350 4.350 0.001 0.000 0.291 120 E CA 0.000 56.420 56.400 0.033 0.000 0.976 120 E CB 0.000 29.724 29.700 0.039 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440